REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1lxk_1_A DATA FIRST_RESID 171 DATA SEQUENCE KDTYTDRLDD WNGIIAGNQY YDSKNDQMAK LNQELEGKVA DSLSSISSQA DATA SEQUENCE DRIYLWEKFS NYKTSANLTA TYRKLEEMAK QVTNPSSRYY QDETVVRTVR DATA SEQUENCE DSMEWMHKHV YNSEKSIVGN WWDYEIGTPR AINNTLSLMK EYFSDEEIKK DATA SEQUENCE YTDVIEKFVP DPEHFRKTTD NPFKALGGNL VDMGRVKVIA GLLRKDDQEI DATA SEQUENCE SSTIRSIEQV FKLVDQGEGF YQDGSYIDHT NVAYTGAFGN VLIDGLSQLL DATA SEQUENCE PVIQKTKNPI DKDKMQTMYH WIDKSFAPLL VNGELMDMSR GRSISRANSE DATA SEQUENCE GHVAAVEVLR GIHRIADMSE GETKQRLQSL VKTIVQSDSY YDVFKNLKTY DATA SEQUENCE KDISLMQSLL SDAGVASVPR TSYLSAFNKM DKTAMYNAEK GFGFGLSLFS DATA SEQUENCE SRTLNYEHMN KENKRGWYTS DGMFYLYNGD LSHYSDGYWP TVNPYKMPGT DATA SEQUENCE TETDAKRADS DTGKVLPSAF VGTSKLDDAN ATATMDFTNW NQTLTAHKSW DATA SEQUENCE FMLKDKIAFL GSNIQNTSTD TAATTIDQRK LESSNPYKVY VNDKEASLTE DATA SEQUENCE QEKDYPETQS VFLESSDSKK NIGYFFFKKS SISMSKALQK GAWKDINEGQ DATA SEQUENCE SDKEVENEFL TISQAHKQNG DSYGYMLIPN VDRATFNQMI KELESSLIEN DATA SEQUENCE NETLQSVYDA KQGVWGIVKY DDSVSTISNQ FQVLKRGVYT IRKEGDEYKI DATA SEQUENCE AYYNPETQES APDQEVFKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 171 K HA 0.000 nan 4.320 nan 0.000 0.191 171 K C 0.000 176.637 176.600 0.062 0.000 0.988 171 K CA 0.000 56.318 56.287 0.052 0.000 0.838 171 K CB 0.000 32.539 32.500 0.065 0.000 1.064 172 D N -0.917 119.538 120.400 0.092 0.000 2.784 172 D HA 0.134 4.664 4.640 -0.184 0.000 0.256 172 D C 0.604 176.938 176.300 0.056 0.000 1.129 172 D CA -0.336 53.721 54.000 0.095 0.000 1.102 172 D CB 0.360 41.273 40.800 0.187 0.000 1.330 172 D HN 0.079 nan 8.370 nan 0.000 0.626 173 T N -2.221 112.314 114.554 -0.032 0.000 2.962 173 T HA -0.088 4.152 4.350 -0.184 0.000 0.270 173 T C 1.040 175.634 174.700 -0.178 0.000 1.088 173 T CA 1.194 63.207 62.100 -0.146 0.000 1.127 173 T CB -0.570 68.138 68.868 -0.266 0.000 0.883 173 T HN 0.367 nan 8.240 nan 0.000 0.493 174 Y N 1.690 121.998 120.300 0.013 0.000 2.184 174 Y HA -0.042 4.396 4.550 -0.187 0.000 0.290 174 Y C 3.097 179.012 175.900 0.025 0.000 1.129 174 Y CA 1.606 59.713 58.100 0.011 0.000 1.144 174 Y CB -1.025 37.438 38.460 0.005 0.000 0.995 174 Y HN 0.347 nan 8.280 nan 0.000 0.513 175 T N -2.578 112.094 114.554 0.195 0.000 2.881 175 T HA -0.166 4.074 4.350 -0.184 0.000 0.270 175 T C 1.371 176.132 174.700 0.101 0.000 1.068 175 T CA 1.519 63.700 62.100 0.134 0.000 1.131 175 T CB -0.369 68.565 68.868 0.110 0.000 0.871 175 T HN 0.160 nan 8.240 nan 0.000 0.479 176 D N 1.273 121.715 120.400 0.070 0.000 2.084 176 D HA -0.043 4.487 4.640 -0.184 0.000 0.194 176 D C 2.548 178.889 176.300 0.067 0.000 0.990 176 D CA 0.944 54.974 54.000 0.049 0.000 0.826 176 D CB -0.144 40.663 40.800 0.011 0.000 0.971 176 D HN 0.283 nan 8.370 nan 0.000 0.453 177 R N 0.316 120.851 120.500 0.058 0.000 2.092 177 R HA 0.008 4.238 4.340 -0.184 0.000 0.231 177 R C 2.502 178.887 176.300 0.140 0.000 1.119 177 R CA 0.220 56.367 56.100 0.078 0.000 0.970 177 R CB -0.880 29.440 30.300 0.034 0.000 0.864 177 R HN 0.310 nan 8.270 nan 0.000 0.440 178 L N 0.960 122.268 121.223 0.142 0.000 2.265 178 L HA -0.169 4.060 4.340 -0.184 0.000 0.215 178 L C 1.516 178.520 176.870 0.223 0.000 1.117 178 L CA 1.175 56.130 54.840 0.192 0.000 0.782 178 L CB -0.347 41.806 42.059 0.157 0.000 0.914 178 L HN 0.096 nan 8.230 nan 0.000 0.441 179 D N -0.236 120.262 120.400 0.162 0.000 2.162 179 D HA -0.137 4.392 4.640 -0.184 0.000 0.203 179 D C 1.723 178.110 176.300 0.144 0.000 0.967 179 D CA 0.880 54.959 54.000 0.133 0.000 0.840 179 D CB 0.056 40.910 40.800 0.090 0.000 0.972 179 D HN 0.245 nan 8.370 nan 0.000 0.482 180 D N -0.186 120.313 120.400 0.166 0.000 2.117 180 D HA -0.141 4.389 4.640 -0.184 0.000 0.198 180 D C 1.894 178.342 176.300 0.247 0.000 0.982 180 D CA 0.406 54.513 54.000 0.179 0.000 0.828 180 D CB -0.418 40.482 40.800 0.167 0.000 0.967 180 D HN 0.395 nan 8.370 nan 0.000 0.464 181 W N 1.794 123.131 121.300 0.061 0.000 2.335 181 W HA -0.212 4.333 4.660 -0.191 0.000 0.311 181 W C 1.471 178.028 176.519 0.064 0.000 1.213 181 W CA 0.814 58.194 57.345 0.058 0.000 1.274 181 W CB -0.036 29.454 29.460 0.051 0.000 1.148 181 W HN -0.057 nan 8.180 nan 0.000 0.498 182 N N 0.391 119.164 118.700 0.121 0.000 2.223 182 N HA -0.126 4.504 4.740 -0.184 0.000 0.185 182 N C 1.836 177.336 175.510 -0.018 0.000 1.016 182 N CA 1.810 54.859 53.050 -0.002 0.000 0.863 182 N CB -1.248 37.289 38.487 0.084 0.000 0.983 182 N HN 0.286 nan 8.380 nan 0.000 0.429 183 G N 0.241 109.071 108.800 0.051 0.000 2.448 183 G HA2 -0.088 3.762 3.960 -0.184 0.000 0.218 183 G HA3 -0.088 3.762 3.960 -0.184 0.000 0.218 183 G C 1.604 176.588 174.900 0.139 0.000 1.135 183 G CA 0.215 45.395 45.100 0.134 0.000 0.784 183 G HN 0.268 nan 8.290 nan 0.000 0.543 184 I N 0.862 121.413 120.570 -0.031 0.000 2.429 184 I HA 0.069 4.129 4.170 -0.184 0.000 0.247 184 I C 2.521 178.457 176.117 -0.303 0.000 1.099 184 I CA 0.578 61.791 61.300 -0.145 0.000 1.422 184 I CB -0.026 37.872 38.000 -0.170 0.000 1.112 184 I HN 0.255 nan 8.210 nan 0.000 0.430 185 I N -1.806 118.454 120.570 -0.516 0.000 3.059 185 I HA 0.157 4.217 4.170 -0.184 0.000 0.270 185 I C 1.896 177.839 176.117 -0.290 0.000 1.238 185 I CA 1.108 62.106 61.300 -0.503 0.000 1.478 185 I CB -0.090 37.466 38.000 -0.741 0.000 1.097 185 I HN 0.070 nan 8.210 nan 0.000 0.455 186 A N 1.006 123.705 122.820 -0.202 0.000 1.773 186 A HA 0.537 4.747 4.320 -0.184 0.000 0.210 186 A C 1.724 179.267 177.584 -0.069 0.000 1.775 186 A CA 0.607 52.550 52.037 -0.157 0.000 1.157 186 A CB -0.328 18.621 19.000 -0.084 0.000 1.119 186 A HN 0.725 nan 8.150 nan 0.000 0.501 187 G N 0.951 109.801 108.800 0.083 0.000 2.272 187 G HA2 -0.259 3.591 3.960 -0.184 0.000 0.280 187 G HA3 -0.259 3.591 3.960 -0.184 0.000 0.280 187 G C 0.367 175.527 174.900 0.434 0.000 1.067 187 G CA 0.573 45.864 45.100 0.318 0.000 0.902 187 G HN 0.352 nan 8.290 nan 0.000 0.500 188 N N 0.257 119.115 118.700 0.265 0.000 2.223 188 N HA -0.105 4.525 4.740 -0.184 0.000 0.185 188 N C 2.533 178.103 175.510 0.100 0.000 1.016 188 N CA 1.639 54.843 53.050 0.257 0.000 0.863 188 N CB -0.191 38.377 38.487 0.135 0.000 0.983 188 N HN 0.943 nan 8.380 nan 0.000 0.429 189 Q N -0.729 119.025 119.800 -0.077 0.000 2.291 189 Q HA -0.129 4.101 4.340 -0.184 0.000 0.206 189 Q C 0.586 176.417 176.000 -0.281 0.000 0.976 189 Q CA 1.284 56.936 55.803 -0.251 0.000 0.875 189 Q CB -0.399 28.072 28.738 -0.444 0.000 0.927 189 Q HN 0.467 nan 8.270 nan 0.000 0.450 190 Y N -1.226 119.140 120.300 0.109 0.000 2.457 190 Y HA 0.190 4.632 4.550 -0.180 0.000 0.263 190 Y C 0.255 176.148 175.900 -0.012 0.000 1.164 190 Y CA -1.216 56.922 58.100 0.063 0.000 1.274 190 Y CB -0.181 38.339 38.460 0.099 0.000 1.097 190 Y HN 0.090 nan 8.280 nan 0.000 0.523 191 Y N 2.537 122.772 120.300 -0.108 0.000 2.683 191 Y HA 0.158 4.599 4.550 -0.182 0.000 0.340 191 Y C 0.037 175.786 175.900 -0.252 0.000 1.245 191 Y CA -0.011 57.827 58.100 -0.436 0.000 1.485 191 Y CB 0.433 38.524 38.460 -0.615 0.000 1.328 191 Y HN 0.090 nan 8.280 nan 0.000 0.603 192 D N 2.681 122.368 120.400 -1.188 0.000 2.764 192 D HA 0.102 4.632 4.640 -0.184 0.000 0.227 192 D C 0.088 175.784 176.300 -1.006 0.000 1.347 192 D CA 0.050 53.590 54.000 -0.768 0.000 0.953 192 D CB 1.478 42.036 40.800 -0.404 0.000 1.476 192 D HN 0.623 nan 8.370 nan 0.000 0.585 193 S N 3.141 118.452 115.700 -0.648 0.000 2.447 193 S HA -0.087 4.273 4.470 -0.184 0.000 0.233 193 S C 1.298 175.756 174.600 -0.237 0.000 1.006 193 S CA 0.474 58.463 58.200 -0.352 0.000 0.957 193 S CB 0.167 63.321 63.200 -0.076 0.000 0.773 193 S HN 0.321 nan 8.310 nan 0.000 0.507 194 K N 1.996 122.260 120.400 -0.227 0.000 2.458 194 K HA 0.235 4.445 4.320 -0.184 0.000 0.194 194 K C 0.070 176.568 176.600 -0.171 0.000 1.024 194 K CA -0.024 56.169 56.287 -0.157 0.000 1.108 194 K CB -0.455 31.972 32.500 -0.122 0.000 0.846 194 K HN 0.361 nan 8.250 nan 0.000 0.518 195 N N 1.851 120.408 118.700 -0.239 0.000 2.485 195 N HA 0.004 4.634 4.740 -0.184 0.000 0.243 195 N C 0.139 175.533 175.510 -0.194 0.000 0.987 195 N CA 0.097 53.015 53.050 -0.220 0.000 0.940 195 N CB 1.164 39.491 38.487 -0.267 0.000 1.122 195 N HN -0.106 nan 8.380 nan 0.000 0.509 196 D N 1.724 122.026 120.400 -0.163 0.000 2.160 196 D HA -0.227 4.303 4.640 -0.184 0.000 0.189 196 D C 1.468 177.676 176.300 -0.152 0.000 1.003 196 D CA 1.821 55.734 54.000 -0.145 0.000 0.846 196 D CB 0.450 41.157 40.800 -0.154 0.000 0.949 196 D HN 0.557 nan 8.370 nan 0.000 0.446 197 Q N -0.607 119.049 119.800 -0.241 0.000 2.084 197 Q HA -0.115 4.115 4.340 -0.184 0.000 0.202 197 Q C 2.400 178.375 176.000 -0.041 0.000 0.978 197 Q CA 0.996 56.646 55.803 -0.254 0.000 0.844 197 Q CB -0.378 27.991 28.738 -0.614 0.000 0.898 197 Q HN 0.506 nan 8.270 nan 0.000 0.426 198 M N -0.085 119.503 119.600 -0.020 0.000 2.086 198 M HA -0.111 4.259 4.480 -0.184 0.000 0.261 198 M C 2.281 178.746 176.300 0.275 0.000 1.067 198 M CA 1.558 56.948 55.300 0.149 0.000 1.116 198 M CB -0.506 31.998 32.600 -0.159 0.000 1.348 198 M HN 0.169 nan 8.290 nan 0.000 0.407 199 A N 0.153 123.025 122.820 0.086 0.000 1.978 199 A HA -0.181 4.029 4.320 -0.184 0.000 0.220 199 A C 2.171 179.846 177.584 0.153 0.000 1.170 199 A CA 1.650 53.792 52.037 0.175 0.000 0.636 199 A CB -0.601 18.420 19.000 0.035 0.000 0.810 199 A HN 0.411 nan 8.150 nan 0.000 0.448 200 K N -1.025 119.430 120.400 0.092 0.000 2.057 200 K HA -0.106 4.104 4.320 -0.184 0.000 0.206 200 K C 1.914 178.575 176.600 0.102 0.000 1.050 200 K CA 1.458 57.784 56.287 0.065 0.000 0.935 200 K CB -0.252 32.258 32.500 0.017 0.000 0.715 200 K HN 0.437 nan 8.250 nan 0.000 0.439 201 L N 1.715 123.036 121.223 0.163 0.000 2.109 201 L HA -0.121 4.109 4.340 -0.184 0.000 0.207 201 L C 1.833 178.809 176.870 0.178 0.000 1.086 201 L CA 1.630 56.566 54.840 0.160 0.000 0.760 201 L CB -0.705 41.468 42.059 0.189 0.000 0.910 201 L HN 0.215 nan 8.230 nan 0.000 0.437 202 N N -0.795 118.072 118.700 0.279 0.000 2.084 202 N HA -0.283 4.347 4.740 -0.184 0.000 0.190 202 N C 1.929 177.497 175.510 0.097 0.000 1.030 202 N CA 1.508 54.661 53.050 0.172 0.000 0.849 202 N CB -0.129 38.394 38.487 0.060 0.000 1.012 202 N HN 0.618 nan 8.380 nan 0.000 0.423 203 Q N 0.859 120.719 119.800 0.100 0.000 2.135 203 Q HA -0.217 4.013 4.340 -0.184 0.000 0.204 203 Q C 1.915 177.951 176.000 0.059 0.000 0.981 203 Q CA 1.581 57.425 55.803 0.068 0.000 0.856 203 Q CB -0.100 28.672 28.738 0.057 0.000 0.902 203 Q HN 0.490 nan 8.270 nan 0.000 0.425 204 E N -0.002 120.232 120.200 0.056 0.000 2.077 204 E HA -0.190 4.050 4.350 -0.184 0.000 0.193 204 E C 2.061 178.677 176.600 0.027 0.000 0.989 204 E CA 0.917 57.338 56.400 0.035 0.000 0.800 204 E CB -0.099 29.618 29.700 0.027 0.000 0.746 204 E HN 0.422 nan 8.360 nan 0.000 0.452 205 L N 0.873 122.116 121.223 0.033 0.000 2.156 205 L HA -0.121 4.109 4.340 -0.184 0.000 0.208 205 L C 2.561 179.462 176.870 0.052 0.000 1.095 205 L CA 0.717 55.569 54.840 0.019 0.000 0.770 205 L CB -0.250 41.816 42.059 0.011 0.000 0.914 205 L HN 0.132 nan 8.230 nan 0.000 0.439 206 E N 0.201 120.459 120.200 0.097 0.000 2.051 206 E HA -0.166 4.073 4.350 -0.184 0.000 0.192 206 E C 2.188 178.894 176.600 0.176 0.000 0.991 206 E CA 1.448 57.965 56.400 0.195 0.000 0.799 206 E CB -0.347 29.441 29.700 0.147 0.000 0.748 206 E HN 0.515 nan 8.360 nan 0.000 0.449 207 G N 1.347 110.204 108.800 0.095 0.000 2.422 207 G HA2 -0.255 3.595 3.960 -0.184 0.000 0.218 207 G HA3 -0.255 3.595 3.960 -0.184 0.000 0.218 207 G C 1.664 176.584 174.900 0.033 0.000 1.140 207 G CA 0.710 45.850 45.100 0.067 0.000 0.775 207 G HN 0.187 nan 8.290 nan 0.000 0.545 208 K N -0.080 120.324 120.400 0.006 0.000 1.985 208 K HA -0.050 4.159 4.320 -0.184 0.000 0.210 208 K C 2.709 179.268 176.600 -0.069 0.000 1.047 208 K CA 1.536 57.799 56.287 -0.039 0.000 0.932 208 K CB -0.437 32.029 32.500 -0.057 0.000 0.716 208 K HN 0.249 nan 8.250 nan 0.000 0.439 209 V N -0.528 119.326 119.914 -0.099 0.000 2.759 209 V HA -0.095 3.915 4.120 -0.184 0.000 0.256 209 V C 1.911 177.887 176.094 -0.196 0.000 1.080 209 V CA 1.769 63.948 62.300 -0.202 0.000 1.101 209 V CB -0.452 31.149 31.823 -0.370 0.000 0.698 209 V HN 0.276 nan 8.190 nan 0.000 0.477 210 A N 0.513 123.301 122.820 -0.054 0.000 1.873 210 A HA -0.148 4.062 4.320 -0.184 0.000 0.215 210 A C 1.926 179.541 177.584 0.051 0.000 1.186 210 A CA 1.832 53.914 52.037 0.075 0.000 0.616 210 A CB -0.815 18.291 19.000 0.176 0.000 0.823 210 A HN 0.568 nan 8.150 nan 0.000 0.442 211 D N -0.028 120.389 120.400 0.029 0.000 2.117 211 D HA -0.074 4.456 4.640 -0.184 0.000 0.197 211 D C 2.308 178.645 176.300 0.062 0.000 0.987 211 D CA 1.577 55.595 54.000 0.030 0.000 0.829 211 D CB -0.382 40.416 40.800 -0.003 0.000 0.961 211 D HN 0.366 nan 8.370 nan 0.000 0.460 212 S N 0.242 115.962 115.700 0.033 0.000 2.356 212 S HA -0.065 4.295 4.470 -0.184 0.000 0.223 212 S C 2.190 177.037 174.600 0.411 0.000 1.032 212 S CA 0.579 58.870 58.200 0.153 0.000 1.005 212 S CB -0.216 62.956 63.200 -0.047 0.000 0.867 212 S HN 0.230 nan 8.310 nan 0.000 0.449 213 L N 1.569 122.894 121.223 0.171 0.000 2.056 213 L HA -0.069 4.161 4.340 -0.184 0.000 0.207 213 L C 2.674 179.603 176.870 0.098 0.000 1.078 213 L CA 1.402 56.310 54.840 0.112 0.000 0.749 213 L CB -0.665 41.398 42.059 0.008 0.000 0.901 213 L HN 0.424 nan 8.230 nan 0.000 0.433 214 S N -1.283 114.474 115.700 0.096 0.000 2.547 214 S HA -0.101 4.259 4.470 -0.184 0.000 0.235 214 S C 1.777 176.423 174.600 0.076 0.000 0.980 214 S CA 1.006 59.249 58.200 0.073 0.000 0.941 214 S CB -0.157 63.082 63.200 0.066 0.000 0.763 214 S HN 0.513 nan 8.310 nan 0.000 0.532 215 S N -0.365 115.417 115.700 0.138 0.000 2.604 215 S HA 0.371 4.730 4.470 -0.184 0.000 0.235 215 S C 0.413 175.072 174.600 0.098 0.000 1.043 215 S CA -0.563 57.725 58.200 0.147 0.000 0.997 215 S CB -0.643 62.679 63.200 0.203 0.000 0.956 215 S HN 0.545 nan 8.310 nan 0.000 0.535 216 I N 2.734 123.307 120.570 0.005 0.000 2.948 216 I HA 0.134 4.193 4.170 -0.184 0.000 0.290 216 I C -0.173 175.738 176.117 -0.344 0.000 1.226 216 I CA 0.219 61.191 61.300 -0.546 0.000 1.413 216 I CB 0.990 38.625 38.000 -0.609 0.000 1.352 216 I HN 0.153 nan 8.210 nan 0.000 0.597 217 S N 3.934 119.378 115.700 -0.426 0.000 2.489 217 S HA 0.223 4.582 4.470 -0.184 0.000 0.277 217 S C 0.328 174.746 174.600 -0.303 0.000 1.230 217 S CA -0.415 57.612 58.200 -0.288 0.000 1.053 217 S CB 0.863 63.868 63.200 -0.324 0.000 0.955 217 S HN 0.703 nan 8.310 nan 0.000 0.488 218 S N 2.262 117.842 115.700 -0.200 0.000 2.741 218 S HA 0.218 4.578 4.470 -0.184 0.000 0.247 218 S C -0.204 174.325 174.600 -0.119 0.000 1.050 218 S CA -0.801 57.302 58.200 -0.162 0.000 1.025 218 S CB -0.028 63.101 63.200 -0.118 0.000 0.897 218 S HN 0.695 nan 8.310 nan 0.000 0.508 219 Q N 1.513 121.235 119.800 -0.131 0.000 2.306 219 Q HA 0.685 4.915 4.340 -0.184 0.000 0.241 219 Q C -0.107 175.852 176.000 -0.068 0.000 0.948 219 Q CA -0.502 55.246 55.803 -0.091 0.000 0.886 219 Q CB 0.553 29.231 28.738 -0.100 0.000 1.227 219 Q HN 0.380 nan 8.270 nan 0.000 0.457 220 A N 2.491 125.289 122.820 -0.037 0.000 2.496 220 A HA 0.242 4.451 4.320 -0.184 0.000 0.278 220 A C -0.601 176.986 177.584 0.005 0.000 1.137 220 A CA 0.174 52.206 52.037 -0.009 0.000 0.805 220 A CB -0.820 18.178 19.000 -0.003 0.000 1.077 220 A HN 0.798 nan 8.150 nan 0.000 0.513 221 D N 0.160 120.583 120.400 0.039 0.000 5.896 221 D HA -0.101 4.429 4.640 -0.184 0.000 0.234 221 D C -0.059 176.267 176.300 0.043 0.000 1.700 221 D CA 1.245 55.297 54.000 0.087 0.000 1.455 221 D CB 0.095 40.930 40.800 0.058 0.000 0.624 221 D HN 0.889 nan 8.370 nan 0.000 0.340 222 R N 2.812 123.378 120.500 0.111 0.000 2.854 222 R HA 0.634 4.863 4.340 -0.184 0.000 0.271 222 R C 0.251 176.639 176.300 0.146 0.000 0.994 222 R CA -0.931 55.139 56.100 -0.051 0.000 0.945 222 R CB 0.857 30.964 30.300 -0.322 0.000 1.194 222 R HN 0.185 nan 8.270 nan 0.000 0.476 223 I N -0.214 120.300 120.570 -0.094 0.000 2.867 223 I HA 0.110 4.170 4.170 -0.184 0.000 0.265 223 I C 0.422 176.772 176.117 0.388 0.000 1.162 223 I CA 0.409 61.795 61.300 0.144 0.000 1.471 223 I CB -1.000 37.003 38.000 0.005 0.000 1.123 223 I HN 0.609 nan 8.210 nan 0.000 0.440 224 Y N -2.439 117.949 120.300 0.146 0.000 2.597 224 Y HA 0.588 5.027 4.550 -0.184 0.000 0.340 224 Y C 0.460 176.128 175.900 -0.388 0.000 1.097 224 Y CA -1.200 56.943 58.100 0.070 0.000 1.037 224 Y CB 0.599 39.050 38.460 -0.014 0.000 1.305 224 Y HN -0.272 nan 8.280 nan 0.000 0.463 225 L N 0.037 121.150 121.223 -0.182 0.000 2.049 225 L HA 0.067 4.297 4.340 -0.184 0.000 0.203 225 L C 0.006 176.603 176.870 -0.456 0.000 1.074 225 L CA 1.101 55.586 54.840 -0.591 0.000 0.749 225 L CB 0.143 41.871 42.059 -0.551 0.000 0.907 225 L HN 0.534 nan 8.230 nan 0.000 0.439 226 W N -0.025 121.366 121.300 0.152 0.000 2.739 226 W HA 0.205 4.753 4.660 -0.188 0.000 0.331 226 W C 1.009 177.363 176.519 -0.274 0.000 1.049 226 W CA -0.660 56.704 57.345 0.031 0.000 1.234 226 W CB 1.464 30.968 29.460 0.075 0.000 1.404 226 W HN 0.040 nan 8.180 nan 0.000 0.477 227 E N 1.786 121.758 120.200 -0.379 0.000 2.085 227 E HA -0.207 4.033 4.350 -0.184 0.000 0.194 227 E C 1.825 178.027 176.600 -0.662 0.000 0.994 227 E CA 1.253 57.032 56.400 -1.037 0.000 0.801 227 E CB 0.219 29.536 29.700 -0.639 0.000 0.743 227 E HN 0.240 nan 8.360 nan 0.000 0.453 228 K N -0.026 120.031 120.400 -0.572 0.000 2.281 228 K HA -0.136 4.074 4.320 -0.184 0.000 0.203 228 K C 0.109 176.182 176.600 -0.879 0.000 1.046 228 K CA 0.701 56.516 56.287 -0.787 0.000 0.938 228 K CB -0.074 31.779 32.500 -1.079 0.000 0.737 228 K HN 0.041 nan 8.250 nan 0.000 0.458 229 F N -0.084 119.776 119.950 -0.149 0.000 2.577 229 F HA 0.195 4.611 4.527 -0.184 0.000 0.342 229 F C 1.076 176.676 175.800 -0.335 0.000 1.479 229 F CA -0.619 57.294 58.000 -0.144 0.000 1.110 229 F CB 0.501 39.490 39.000 -0.017 0.000 1.306 229 F HN -0.167 nan 8.300 nan 0.000 0.554 230 S N -1.415 114.069 115.700 -0.360 0.000 2.468 230 S HA -0.025 4.335 4.470 -0.184 0.000 0.226 230 S C 1.039 175.304 174.600 -0.558 0.000 1.051 230 S CA 0.040 57.918 58.200 -0.537 0.000 0.943 230 S CB -0.278 62.669 63.200 -0.422 0.000 0.810 230 S HN 0.330 nan 8.310 nan 0.000 0.509 231 N N 1.709 120.260 118.700 -0.248 0.000 2.598 231 N HA 0.010 4.639 4.740 -0.184 0.000 0.300 231 N C -0.607 174.902 175.510 -0.003 0.000 1.224 231 N CA -0.135 52.871 53.050 -0.074 0.000 1.125 231 N CB -0.873 37.606 38.487 -0.014 0.000 1.468 231 N HN 0.340 nan 8.380 nan 0.000 0.504 232 Y N 0.587 121.001 120.300 0.191 0.000 2.688 232 Y HA -0.037 4.404 4.550 -0.183 0.000 0.311 232 Y C 1.812 177.819 175.900 0.179 0.000 1.185 232 Y CA 0.493 58.710 58.100 0.195 0.000 1.336 232 Y CB -0.015 38.586 38.460 0.235 0.000 1.015 232 Y HN 0.360 nan 8.280 nan 0.000 0.522 233 K N -0.719 119.838 120.400 0.262 0.000 2.314 233 K HA 0.056 4.266 4.320 -0.184 0.000 0.198 233 K C 0.274 176.990 176.600 0.194 0.000 1.045 233 K CA 0.499 56.915 56.287 0.215 0.000 0.988 233 K CB 0.249 32.843 32.500 0.156 0.000 0.783 233 K HN 0.021 nan 8.250 nan 0.000 0.484 234 T N 1.484 116.142 114.554 0.172 0.000 2.875 234 T HA 0.011 4.251 4.350 -0.184 0.000 0.307 234 T C 1.109 175.902 174.700 0.156 0.000 1.013 234 T CA -0.245 61.938 62.100 0.139 0.000 0.970 234 T CB 1.265 70.192 68.868 0.099 0.000 0.986 234 T HN 0.197 nan 8.240 nan 0.000 0.536 235 S N 3.377 119.182 115.700 0.174 0.000 2.399 235 S HA -0.314 4.046 4.470 -0.184 0.000 0.235 235 S C 2.440 177.069 174.600 0.049 0.000 1.063 235 S CA 1.231 59.516 58.200 0.141 0.000 1.070 235 S CB -0.715 62.606 63.200 0.203 0.000 0.904 235 S HN 0.796 nan 8.310 nan 0.000 0.456 236 A N 2.754 125.604 122.820 0.050 0.000 2.032 236 A HA -0.168 4.042 4.320 -0.184 0.000 0.221 236 A C 2.053 179.623 177.584 -0.023 0.000 1.165 236 A CA 1.773 53.812 52.037 0.005 0.000 0.645 236 A CB -0.849 18.148 19.000 -0.004 0.000 0.807 236 A HN 0.608 nan 8.150 nan 0.000 0.453 237 N N -0.555 118.180 118.700 0.059 0.000 2.459 237 N HA -0.030 4.599 4.740 -0.184 0.000 0.181 237 N C 1.294 176.889 175.510 0.140 0.000 1.046 237 N CA 0.827 53.941 53.050 0.107 0.000 0.904 237 N CB -0.308 38.303 38.487 0.207 0.000 0.964 237 N HN 0.393 nan 8.380 nan 0.000 0.444 238 L N 0.447 121.729 121.223 0.098 0.000 2.068 238 L HA -0.010 4.220 4.340 -0.184 0.000 0.204 238 L C 2.215 179.111 176.870 0.043 0.000 1.076 238 L CA 1.344 56.218 54.840 0.058 0.000 0.753 238 L CB -1.027 40.956 42.059 -0.126 0.000 0.910 238 L HN 0.049 nan 8.230 nan 0.000 0.439 239 T N -0.425 114.093 114.554 -0.061 0.000 2.746 239 T HA -0.174 4.066 4.350 -0.184 0.000 0.267 239 T C 1.943 176.558 174.700 -0.141 0.000 1.039 239 T CA 1.306 63.360 62.100 -0.078 0.000 1.142 239 T CB -0.359 68.475 68.868 -0.057 0.000 0.866 239 T HN 0.388 nan 8.240 nan 0.000 0.444 240 A N 1.030 123.674 122.820 -0.292 0.000 1.930 240 A HA -0.072 4.138 4.320 -0.184 0.000 0.217 240 A C 2.538 179.765 177.584 -0.595 0.000 1.175 240 A CA 1.793 53.465 52.037 -0.609 0.000 0.627 240 A CB -1.032 17.248 19.000 -1.200 0.000 0.815 240 A HN 0.443 nan 8.150 nan 0.000 0.443 241 T N -1.463 112.887 114.554 -0.340 0.000 2.812 241 T HA -0.087 4.153 4.350 -0.184 0.000 0.264 241 T C 1.684 176.299 174.700 -0.143 0.000 1.042 241 T CA 1.565 63.586 62.100 -0.131 0.000 1.140 241 T CB -0.381 68.566 68.868 0.132 0.000 0.870 241 T HN 0.535 nan 8.240 nan 0.000 0.445 242 Y N 1.171 121.421 120.300 -0.083 0.000 2.314 242 Y HA 0.081 4.518 4.550 -0.187 0.000 0.293 242 Y C 2.586 178.413 175.900 -0.121 0.000 1.129 242 Y CA 0.630 58.681 58.100 -0.081 0.000 1.201 242 Y CB -0.175 38.204 38.460 -0.135 0.000 0.999 242 Y HN 0.009 nan 8.280 nan 0.000 0.541 243 R N 0.130 120.607 120.500 -0.039 0.000 2.148 243 R HA -0.114 4.116 4.340 -0.184 0.000 0.227 243 R C 2.030 178.241 176.300 -0.148 0.000 1.103 243 R CA 1.103 57.143 56.100 -0.099 0.000 0.983 243 R CB -0.039 30.170 30.300 -0.152 0.000 0.874 243 R HN 0.257 nan 8.270 nan 0.000 0.451 244 K N 0.099 120.352 120.400 -0.245 0.000 2.103 244 K HA -0.057 4.153 4.320 -0.184 0.000 0.204 244 K C 1.797 178.308 176.600 -0.148 0.000 1.052 244 K CA 0.968 57.054 56.287 -0.336 0.000 0.945 244 K CB 0.051 32.065 32.500 -0.810 0.000 0.722 244 K HN 0.187 nan 8.250 nan 0.000 0.443 245 L N 0.644 121.850 121.223 -0.027 0.000 2.217 245 L HA -0.101 4.129 4.340 -0.184 0.000 0.211 245 L C 2.477 179.370 176.870 0.039 0.000 1.107 245 L CA 0.899 55.780 54.840 0.068 0.000 0.783 245 L CB -0.304 41.835 42.059 0.134 0.000 0.919 245 L HN 0.278 nan 8.230 nan 0.000 0.442 246 E N 0.872 121.079 120.200 0.011 0.000 2.152 246 E HA -0.211 4.028 4.350 -0.184 0.000 0.192 246 E C 1.841 178.429 176.600 -0.020 0.000 0.983 246 E CA 0.943 57.346 56.400 0.004 0.000 0.818 246 E CB 0.164 29.857 29.700 -0.012 0.000 0.758 246 E HN 0.507 nan 8.360 nan 0.000 0.467 247 E N 0.085 120.254 120.200 -0.052 0.000 2.106 247 E HA -0.152 4.088 4.350 -0.184 0.000 0.192 247 E C 2.125 178.694 176.600 -0.052 0.000 0.984 247 E CA 1.189 57.550 56.400 -0.065 0.000 0.806 247 E CB -0.020 29.619 29.700 -0.100 0.000 0.750 247 E HN 0.357 nan 8.360 nan 0.000 0.458 248 M N 0.212 119.781 119.600 -0.051 0.000 2.175 248 M HA -0.112 4.258 4.480 -0.184 0.000 0.264 248 M C 2.419 178.713 176.300 -0.009 0.000 1.063 248 M CA 1.253 56.518 55.300 -0.059 0.000 1.119 248 M CB -0.086 32.491 32.600 -0.038 0.000 1.377 248 M HN 0.122 nan 8.290 nan 0.000 0.415 249 A N 0.234 123.069 122.820 0.025 0.000 1.969 249 A HA -0.155 4.055 4.320 -0.184 0.000 0.218 249 A C 2.083 179.711 177.584 0.073 0.000 1.169 249 A CA 1.528 53.605 52.037 0.066 0.000 0.635 249 A CB -0.423 18.633 19.000 0.092 0.000 0.810 249 A HN 0.406 nan 8.150 nan 0.000 0.445 250 K N -0.911 119.513 120.400 0.041 0.000 2.031 250 K HA -0.099 4.111 4.320 -0.184 0.000 0.205 250 K C 2.270 178.913 176.600 0.072 0.000 1.049 250 K CA 1.269 57.579 56.287 0.039 0.000 0.939 250 K CB -0.107 32.386 32.500 -0.011 0.000 0.717 250 K HN 0.344 nan 8.250 nan 0.000 0.438 251 Q N 0.411 120.252 119.800 0.068 0.000 2.123 251 Q HA -0.071 4.159 4.340 -0.184 0.000 0.199 251 Q C 2.155 178.267 176.000 0.186 0.000 0.966 251 Q CA 0.795 56.671 55.803 0.121 0.000 0.845 251 Q CB -0.438 28.387 28.738 0.146 0.000 0.907 251 Q HN 0.098 nan 8.270 nan 0.000 0.439 252 V N 1.698 121.699 119.914 0.145 0.000 2.720 252 V HA -0.151 3.859 4.120 -0.184 0.000 0.256 252 V C 1.607 177.848 176.094 0.244 0.000 1.082 252 V CA 2.118 64.502 62.300 0.140 0.000 1.101 252 V CB -0.353 31.463 31.823 -0.011 0.000 0.693 252 V HN 0.552 nan 8.190 nan 0.000 0.479 253 T N -3.153 111.563 114.554 0.271 0.000 3.134 253 T HA 0.155 4.395 4.350 -0.184 0.000 0.260 253 T C 0.478 175.363 174.700 0.307 0.000 1.027 253 T CA -0.129 62.181 62.100 0.350 0.000 0.913 253 T CB -0.685 68.339 68.868 0.259 0.000 1.046 253 T HN 0.528 nan 8.240 nan 0.000 0.553 254 N N 1.721 120.566 118.700 0.241 0.000 2.501 254 N HA 0.271 4.901 4.740 -0.184 0.000 0.245 254 N C -2.185 173.140 175.510 -0.308 0.000 0.974 254 N CA -2.363 50.679 53.050 -0.014 0.000 0.941 254 N CB 1.794 40.254 38.487 -0.045 0.000 1.122 254 N HN -0.155 nan 8.380 nan 0.000 0.507 255 P HA -0.116 nan 4.420 nan 0.000 0.218 255 P C 0.544 177.507 177.300 -0.562 0.000 1.146 255 P CA 1.172 63.496 63.100 -1.293 0.000 0.820 255 P CB 0.316 31.572 31.700 -0.741 0.000 0.778 256 S N -1.863 113.651 115.700 -0.311 0.000 2.575 256 S HA 0.080 4.440 4.470 -0.184 0.000 0.215 256 S C 0.936 175.454 174.600 -0.136 0.000 0.966 256 S CA -0.095 58.011 58.200 -0.155 0.000 0.911 256 S CB -0.355 62.825 63.200 -0.033 0.000 0.780 256 S HN 0.127 nan 8.310 nan 0.000 0.514 257 S N 1.522 117.151 115.700 -0.119 0.000 2.584 257 S HA 0.206 4.565 4.470 -0.184 0.000 0.273 257 S C 1.290 175.880 174.600 -0.017 0.000 1.311 257 S CA -0.777 57.405 58.200 -0.029 0.000 1.034 257 S CB 0.734 63.981 63.200 0.079 0.000 0.939 257 S HN 0.541 nan 8.310 nan 0.000 0.513 258 R N 2.383 122.788 120.500 -0.158 0.000 2.280 258 R HA -0.019 4.211 4.340 -0.184 0.000 0.207 258 R C 0.097 176.185 176.300 -0.353 0.000 1.043 258 R CA 1.421 57.341 56.100 -0.301 0.000 1.006 258 R CB -0.403 29.601 30.300 -0.494 0.000 0.885 258 R HN 0.724 nan 8.270 nan 0.000 0.467 259 Y N -0.612 119.728 120.300 0.066 0.000 2.524 259 Y HA 0.155 4.593 4.550 -0.187 0.000 0.266 259 Y C -0.143 175.810 175.900 0.089 0.000 1.180 259 Y CA -1.384 56.748 58.100 0.054 0.000 1.244 259 Y CB -0.291 38.188 38.460 0.033 0.000 1.125 259 Y HN 0.003 nan 8.280 nan 0.000 0.524 260 Y N 3.108 123.454 120.300 0.078 0.000 2.729 260 Y HA -0.040 4.408 4.550 -0.170 0.000 0.331 260 Y C 0.968 176.906 175.900 0.063 0.000 1.208 260 Y CA -0.205 57.933 58.100 0.065 0.000 1.521 260 Y CB -0.118 38.363 38.460 0.035 0.000 1.233 260 Y HN 0.435 nan 8.280 nan 0.000 0.539 261 Q N 1.982 121.586 119.800 -0.325 0.000 2.461 261 Q HA -0.350 3.880 4.340 -0.184 0.000 0.264 261 Q C -0.436 175.476 176.000 -0.146 0.000 1.085 261 Q CA 1.154 56.774 55.803 -0.304 0.000 1.006 261 Q CB -1.304 27.137 28.738 -0.494 0.000 1.437 261 Q HN 0.773 nan 8.270 nan 0.000 0.514 262 D N 1.101 121.464 120.400 -0.060 0.000 2.401 262 D HA -0.008 4.522 4.640 -0.184 0.000 0.254 262 D C 1.180 177.448 176.300 -0.052 0.000 1.192 262 D CA 0.657 54.654 54.000 -0.005 0.000 0.885 262 D CB 0.791 41.660 40.800 0.115 0.000 1.147 262 D HN 0.365 nan 8.370 nan 0.000 0.478 263 E N 1.937 122.110 120.200 -0.044 0.000 2.118 263 E HA -0.214 4.026 4.350 -0.184 0.000 0.195 263 E C 1.471 178.039 176.600 -0.054 0.000 0.992 263 E CA 1.545 57.912 56.400 -0.055 0.000 0.804 263 E CB -0.343 29.338 29.700 -0.031 0.000 0.741 263 E HN 0.363 nan 8.360 nan 0.000 0.458 264 T N 0.412 114.952 114.554 -0.023 0.000 2.737 264 T HA -0.090 4.149 4.350 -0.184 0.000 0.265 264 T C 1.975 176.654 174.700 -0.035 0.000 1.038 264 T CA 1.451 63.540 62.100 -0.018 0.000 1.144 264 T CB -0.285 68.592 68.868 0.015 0.000 0.866 264 T HN 0.059 nan 8.240 nan 0.000 0.434 265 V N 1.272 121.171 119.914 -0.025 0.000 2.343 265 V HA -0.129 3.881 4.120 -0.184 0.000 0.247 265 V C 2.639 178.669 176.094 -0.108 0.000 1.051 265 V CA 1.214 63.480 62.300 -0.057 0.000 1.036 265 V CB -0.687 31.115 31.823 -0.035 0.000 0.654 265 V HN 0.304 nan 8.190 nan 0.000 0.451 266 V N 0.155 119.964 119.914 -0.175 0.000 2.295 266 V HA -0.281 3.728 4.120 -0.184 0.000 0.246 266 V C 2.567 178.544 176.094 -0.195 0.000 1.049 266 V CA 2.513 64.637 62.300 -0.295 0.000 1.024 266 V CB -0.758 30.802 31.823 -0.439 0.000 0.648 266 V HN 0.524 nan 8.190 nan 0.000 0.447 267 R N 0.015 120.436 120.500 -0.131 0.000 2.075 267 R HA -0.181 4.049 4.340 -0.184 0.000 0.232 267 R C 2.505 178.768 176.300 -0.062 0.000 1.126 267 R CA 2.064 58.111 56.100 -0.089 0.000 0.963 267 R CB -0.660 29.602 30.300 -0.064 0.000 0.858 267 R HN 0.539 nan 8.270 nan 0.000 0.435 268 T N -0.856 113.664 114.554 -0.057 0.000 2.833 268 T HA -0.053 4.187 4.350 -0.184 0.000 0.269 268 T C 1.754 176.446 174.700 -0.013 0.000 1.054 268 T CA 1.441 63.511 62.100 -0.050 0.000 1.135 268 T CB -0.128 68.708 68.868 -0.053 0.000 0.869 268 T HN 0.109 nan 8.240 nan 0.000 0.466 269 V N 1.404 121.322 119.914 0.008 0.000 2.270 269 V HA -0.072 3.938 4.120 -0.184 0.000 0.245 269 V C 2.938 179.111 176.094 0.132 0.000 1.043 269 V CA 2.025 64.374 62.300 0.082 0.000 1.014 269 V CB -0.588 31.297 31.823 0.103 0.000 0.645 269 V HN 0.454 nan 8.190 nan 0.000 0.447 270 R N -0.122 120.428 120.500 0.084 0.000 2.083 270 R HA -0.197 4.033 4.340 -0.184 0.000 0.237 270 R C 2.075 178.438 176.300 0.106 0.000 1.137 270 R CA 2.007 58.170 56.100 0.105 0.000 0.951 270 R CB -0.533 29.691 30.300 -0.126 0.000 0.851 270 R HN 0.510 nan 8.270 nan 0.000 0.434 271 D N 0.084 120.511 120.400 0.046 0.000 2.088 271 D HA -0.106 4.424 4.640 -0.184 0.000 0.191 271 D C 2.027 178.368 176.300 0.068 0.000 0.992 271 D CA 1.542 55.572 54.000 0.050 0.000 0.831 271 D CB -0.358 40.441 40.800 -0.003 0.000 0.973 271 D HN -0.008 nan 8.370 nan 0.000 0.447 272 S N -0.054 115.658 115.700 0.020 0.000 2.387 272 S HA -0.188 4.172 4.470 -0.184 0.000 0.230 272 S C 1.912 176.552 174.600 0.068 0.000 1.035 272 S CA 0.894 59.102 58.200 0.013 0.000 1.014 272 S CB -0.145 63.043 63.200 -0.020 0.000 0.836 272 S HN 0.233 nan 8.310 nan 0.000 0.466 273 M N 0.890 120.506 119.600 0.027 0.000 2.086 273 M HA -0.069 4.301 4.480 -0.184 0.000 0.261 273 M C 2.287 178.589 176.300 0.004 0.000 1.067 273 M CA 1.473 56.713 55.300 -0.101 0.000 1.116 273 M CB -1.342 30.965 32.600 -0.488 0.000 1.348 273 M HN 0.241 nan 8.290 nan 0.000 0.407 274 E N -0.709 119.559 120.200 0.113 0.000 2.051 274 E HA -0.228 4.012 4.350 -0.184 0.000 0.192 274 E C 1.905 178.624 176.600 0.199 0.000 0.991 274 E CA 1.732 58.291 56.400 0.265 0.000 0.799 274 E CB -0.486 29.350 29.700 0.228 0.000 0.748 274 E HN 0.495 nan 8.360 nan 0.000 0.449 275 W N -0.144 121.120 121.300 -0.060 0.000 2.355 275 W HA -0.183 4.365 4.660 -0.188 0.000 0.309 275 W C 1.933 178.307 176.519 -0.241 0.000 1.206 275 W CA 1.658 58.854 57.345 -0.249 0.000 1.284 275 W CB -0.174 29.154 29.460 -0.220 0.000 1.145 275 W HN 0.080 nan 8.180 nan 0.000 0.502 276 M N -0.195 119.585 119.600 0.300 0.000 2.108 276 M HA -0.256 4.114 4.480 -0.184 0.000 0.261 276 M C 2.283 178.638 176.300 0.091 0.000 1.066 276 M CA 2.016 57.405 55.300 0.148 0.000 1.107 276 M CB -2.113 30.492 32.600 0.008 0.000 1.356 276 M HN 0.271 nan 8.290 nan 0.000 0.406 277 H N 0.137 119.280 119.070 0.122 0.000 2.357 277 H HA -0.119 4.329 4.556 -0.179 0.000 0.301 277 H C 2.076 177.412 175.328 0.013 0.000 1.082 277 H CA 1.885 58.041 56.048 0.181 0.000 1.342 277 H CB -0.001 29.977 29.762 0.360 0.000 1.389 277 H HN 0.345 nan 8.280 nan 0.000 0.511 278 K N -0.283 120.151 120.400 0.058 0.000 2.001 278 K HA -0.119 4.090 4.320 -0.184 0.000 0.208 278 K C 1.759 178.270 176.600 -0.148 0.000 1.048 278 K CA 1.692 57.936 56.287 -0.071 0.000 0.932 278 K CB -0.051 32.310 32.500 -0.231 0.000 0.715 278 K HN 0.543 nan 8.250 nan 0.000 0.437 279 H N -1.650 117.112 119.070 -0.513 0.000 2.622 279 H HA 0.108 4.556 4.556 -0.181 0.000 0.269 279 H C 1.141 176.227 175.328 -0.403 0.000 0.977 279 H CA 0.094 55.812 56.048 -0.550 0.000 1.179 279 H CB 0.970 30.172 29.762 -0.932 0.000 1.458 279 H HN -0.004 nan 8.280 nan 0.000 0.531 280 V N -1.320 118.450 119.914 -0.241 0.000 3.103 280 V HA 0.028 4.037 4.120 -0.184 0.000 0.229 280 V C -0.640 175.527 176.094 0.122 0.000 1.304 280 V CA -0.018 62.213 62.300 -0.114 0.000 1.298 280 V CB 0.386 32.003 31.823 -0.343 0.000 1.093 280 V HN 0.138 nan 8.190 nan 0.000 0.489 281 Y N 4.758 125.063 120.300 0.007 0.000 2.555 281 Y HA 0.623 5.061 4.550 -0.186 0.000 0.326 281 Y C -0.420 175.511 175.900 0.051 0.000 0.984 281 Y CA -1.336 56.831 58.100 0.112 0.000 1.298 281 Y CB 0.567 39.141 38.460 0.189 0.000 1.094 281 Y HN 0.489 nan 8.280 nan 0.000 0.500 282 N N 1.272 119.837 118.700 -0.225 0.000 2.610 282 N HA 0.176 4.806 4.740 -0.184 0.000 0.264 282 N C -0.117 175.200 175.510 -0.322 0.000 1.348 282 N CA -0.542 52.295 53.050 -0.354 0.000 0.819 282 N CB 1.620 39.845 38.487 -0.437 0.000 1.521 282 N HN 0.326 nan 8.380 nan 0.000 0.497 283 S N 0.424 115.928 115.700 -0.327 0.000 2.402 283 S HA -0.191 4.169 4.470 -0.184 0.000 0.233 283 S C 1.019 175.432 174.600 -0.312 0.000 1.030 283 S CA 1.316 59.291 58.200 -0.375 0.000 1.003 283 S CB -0.425 62.618 63.200 -0.262 0.000 0.813 283 S HN 0.660 nan 8.310 nan 0.000 0.477 284 E N 0.628 120.708 120.200 -0.200 0.000 2.516 284 E HA 0.096 4.336 4.350 -0.184 0.000 0.199 284 E C 0.404 176.958 176.600 -0.076 0.000 1.069 284 E CA 0.318 56.640 56.400 -0.130 0.000 0.876 284 E CB 0.123 29.767 29.700 -0.094 0.000 0.843 284 E HN 0.394 nan 8.360 nan 0.000 0.530 285 K N -0.207 120.161 120.400 -0.052 0.000 2.210 285 K HA 0.383 4.593 4.320 -0.184 0.000 0.236 285 K C -0.584 176.144 176.600 0.214 0.000 1.016 285 K CA -0.434 55.921 56.287 0.113 0.000 0.913 285 K CB 1.920 34.563 32.500 0.239 0.000 1.141 285 K HN -0.187 nan 8.250 nan 0.000 0.462 286 S N 0.169 116.031 115.700 0.270 0.000 2.548 286 S HA 0.496 4.856 4.470 -0.184 0.000 0.286 286 S C -0.771 173.788 174.600 -0.068 0.000 1.098 286 S CA -0.802 57.539 58.200 0.234 0.000 0.930 286 S CB 0.539 63.796 63.200 0.095 0.000 1.070 286 S HN 0.449 nan 8.310 nan 0.000 0.480 287 I N 2.778 123.131 120.570 -0.362 0.000 2.826 287 I HA 0.091 4.150 4.170 -0.184 0.000 0.295 287 I C 0.023 175.846 176.117 -0.489 0.000 1.213 287 I CA 0.422 61.061 61.300 -1.103 0.000 1.436 287 I CB 0.436 38.099 38.000 -0.561 0.000 1.348 287 I HN 0.296 nan 8.210 nan 0.000 0.570 288 V N 6.567 126.251 119.914 -0.383 0.000 2.555 288 V HA 0.840 4.850 4.120 -0.184 0.000 0.283 288 V C -0.091 176.108 176.094 0.176 0.000 1.020 288 V CA 0.699 63.013 62.300 0.024 0.000 0.883 288 V CB 0.508 32.405 31.823 0.124 0.000 1.030 288 V HN 1.180 nan 8.190 nan 0.000 0.448 289 G N 5.420 114.299 108.800 0.132 0.000 2.408 289 G HA2 -0.139 3.711 3.960 -0.184 0.000 0.204 289 G HA3 -0.139 3.711 3.960 -0.184 0.000 0.204 289 G C -0.545 174.451 174.900 0.160 0.000 1.186 289 G CA -0.014 45.179 45.100 0.155 0.000 1.139 289 G HN 1.271 nan 8.290 nan 0.000 0.563 290 N N 1.911 120.704 118.700 0.155 0.000 2.470 290 N HA 0.199 4.829 4.740 -0.184 0.000 0.268 290 N C 1.703 177.307 175.510 0.156 0.000 1.136 290 N CA 0.014 53.128 53.050 0.106 0.000 0.961 290 N CB 0.224 38.711 38.487 -0.001 0.000 1.067 290 N HN 0.702 nan 8.380 nan 0.000 0.468 291 W N 3.314 124.731 121.300 0.195 0.000 2.374 291 W HA -0.129 4.421 4.660 -0.184 0.000 0.288 291 W C 1.300 177.952 176.519 0.220 0.000 1.218 291 W CA -0.135 57.313 57.345 0.172 0.000 1.245 291 W CB -1.169 28.386 29.460 0.159 0.000 1.126 291 W HN 0.647 nan 8.180 nan 0.000 0.545 292 W N 3.209 123.713 121.300 -1.326 0.000 2.305 292 W HA -0.267 4.284 4.660 -0.182 0.000 0.308 292 W C 2.091 178.289 176.519 -0.534 0.000 1.226 292 W CA 2.957 59.485 57.345 -1.362 0.000 1.253 292 W CB -0.471 28.277 29.460 -1.186 0.000 1.146 292 W HN -0.125 nan 8.180 nan 0.000 0.507 293 D N -1.642 118.717 120.400 -0.069 0.000 2.144 293 D HA -0.205 4.325 4.640 -0.184 0.000 0.200 293 D C 1.770 177.879 176.300 -0.318 0.000 0.978 293 D CA 1.477 55.383 54.000 -0.156 0.000 0.833 293 D CB -0.726 40.040 40.800 -0.057 0.000 0.961 293 D HN 0.276 nan 8.370 nan 0.000 0.470 294 Y N 1.296 121.463 120.300 -0.221 0.000 2.373 294 Y HA -0.060 4.381 4.550 -0.182 0.000 0.293 294 Y C 1.945 177.779 175.900 -0.109 0.000 1.129 294 Y CA 0.949 58.900 58.100 -0.248 0.000 1.226 294 Y CB 0.259 38.406 38.460 -0.522 0.000 1.000 294 Y HN 0.031 nan 8.280 nan 0.000 0.549 295 E N -1.886 118.358 120.200 0.072 0.000 2.485 295 E HA 0.183 4.423 4.350 -0.184 0.000 0.213 295 E C 1.142 177.741 176.600 -0.002 0.000 0.923 295 E CA 0.347 56.870 56.400 0.205 0.000 1.054 295 E CB 0.557 30.587 29.700 0.551 0.000 1.077 295 E HN 0.374 nan 8.360 nan 0.000 0.509 296 I N -0.155 120.134 120.570 -0.469 0.000 3.623 296 I HA 0.145 4.205 4.170 -0.184 0.000 0.253 296 I C 2.277 177.890 176.117 -0.840 0.000 1.144 296 I CA 0.441 61.303 61.300 -0.730 0.000 1.461 296 I CB -0.319 36.882 38.000 -1.331 0.000 1.575 296 I HN 0.087 nan 8.210 nan 0.000 0.445 297 G N 0.921 108.927 108.800 -1.323 0.000 2.586 297 G HA2 -0.262 3.588 3.960 -0.184 0.000 0.218 297 G HA3 -0.262 3.588 3.960 -0.184 0.000 0.218 297 G C 1.580 176.238 174.900 -0.403 0.000 1.216 297 G CA 2.058 46.696 45.100 -0.771 0.000 0.786 297 G HN 0.257 nan 8.290 nan 0.000 0.583 298 T N 2.125 116.422 114.554 -0.428 0.000 2.708 298 T HA -0.045 4.195 4.350 -0.184 0.000 0.266 298 T C 0.271 174.691 174.700 -0.468 0.000 1.037 298 T CA 1.700 63.502 62.100 -0.497 0.000 1.146 298 T CB -0.891 67.490 68.868 -0.812 0.000 0.865 298 T HN 0.234 nan 8.240 nan 0.000 0.435 299 P HA -0.051 nan 4.420 nan 0.000 0.216 299 P C 1.461 178.676 177.300 -0.142 0.000 1.150 299 P CA 1.198 64.200 63.100 -0.163 0.000 0.843 299 P CB -0.022 31.659 31.700 -0.031 0.000 0.787 300 R N -0.519 119.892 120.500 -0.149 0.000 2.073 300 R HA -0.050 4.180 4.340 -0.184 0.000 0.234 300 R C 2.345 178.620 176.300 -0.042 0.000 1.134 300 R CA 1.589 57.652 56.100 -0.062 0.000 0.952 300 R CB -1.066 29.196 30.300 -0.064 0.000 0.850 300 R HN 0.128 nan 8.270 nan 0.000 0.433 301 A N 0.939 123.697 122.820 -0.104 0.000 1.933 301 A HA -0.147 4.063 4.320 -0.184 0.000 0.218 301 A C 2.114 179.654 177.584 -0.073 0.000 1.175 301 A CA 1.238 53.234 52.037 -0.069 0.000 0.628 301 A CB -0.456 18.506 19.000 -0.063 0.000 0.814 301 A HN 0.207 nan 8.150 nan 0.000 0.444 302 I N -0.246 120.213 120.570 -0.184 0.000 2.202 302 I HA -0.229 3.830 4.170 -0.184 0.000 0.242 302 I C 2.189 178.258 176.117 -0.080 0.000 1.091 302 I CA 1.060 62.250 61.300 -0.183 0.000 1.368 302 I CB -0.447 37.379 38.000 -0.291 0.000 1.058 302 I HN 0.294 nan 8.210 nan 0.000 0.410 303 N N 1.282 119.958 118.700 -0.041 0.000 2.043 303 N HA -0.192 4.438 4.740 -0.184 0.000 0.193 303 N C 1.581 177.148 175.510 0.093 0.000 1.037 303 N CA 1.510 54.568 53.050 0.014 0.000 0.851 303 N CB -0.726 37.773 38.487 0.019 0.000 1.027 303 N HN 0.291 nan 8.380 nan 0.000 0.422 304 N N 0.063 118.850 118.700 0.145 0.000 2.104 304 N HA -0.075 4.555 4.740 -0.184 0.000 0.190 304 N C 1.658 177.230 175.510 0.104 0.000 1.024 304 N CA 1.219 54.382 53.050 0.188 0.000 0.853 304 N CB -0.785 37.779 38.487 0.128 0.000 1.008 304 N HN 0.263 nan 8.380 nan 0.000 0.424 305 T N 1.287 115.870 114.554 0.048 0.000 2.777 305 T HA 0.030 4.270 4.350 -0.184 0.000 0.266 305 T C 1.987 176.696 174.700 0.015 0.000 1.040 305 T CA 0.666 62.788 62.100 0.037 0.000 1.141 305 T CB -0.198 68.681 68.868 0.019 0.000 0.868 305 T HN 0.140 nan 8.240 nan 0.000 0.444 306 L N 0.619 121.799 121.223 -0.070 0.000 2.141 306 L HA -0.036 4.194 4.340 -0.184 0.000 0.209 306 L C 2.850 179.746 176.870 0.044 0.000 1.094 306 L CA 0.830 55.584 54.840 -0.143 0.000 0.763 306 L CB -0.592 41.357 42.059 -0.183 0.000 0.908 306 L HN 0.269 nan 8.230 nan 0.000 0.437 307 S N 0.278 116.040 115.700 0.103 0.000 2.355 307 S HA -0.099 4.261 4.470 -0.184 0.000 0.222 307 S C 2.015 176.725 174.600 0.184 0.000 1.031 307 S CA 1.036 59.340 58.200 0.173 0.000 0.993 307 S CB -0.123 63.254 63.200 0.293 0.000 0.859 307 S HN 0.273 nan 8.310 nan 0.000 0.453 308 L N 0.285 121.610 121.223 0.170 0.000 2.046 308 L HA 0.044 4.274 4.340 -0.184 0.000 0.208 308 L C 1.987 178.995 176.870 0.230 0.000 1.077 308 L CA 1.153 56.094 54.840 0.168 0.000 0.747 308 L CB -0.259 41.878 42.059 0.129 0.000 0.896 308 L HN 0.349 nan 8.230 nan 0.000 0.432 309 M N -0.061 119.713 119.600 0.290 0.000 2.637 309 M HA 0.044 4.414 4.480 -0.184 0.000 0.286 309 M C 1.488 178.104 176.300 0.527 0.000 1.246 309 M CA -0.027 55.556 55.300 0.473 0.000 0.978 309 M CB 0.313 33.248 32.600 0.558 0.000 1.417 309 M HN 0.138 nan 8.290 nan 0.000 0.487 310 K N -0.084 120.511 120.400 0.324 0.000 2.281 310 K HA -0.149 4.061 4.320 -0.184 0.000 0.203 310 K C 0.821 177.546 176.600 0.208 0.000 1.046 310 K CA 1.352 57.802 56.287 0.272 0.000 0.938 310 K CB -0.173 32.428 32.500 0.169 0.000 0.737 310 K HN 0.420 nan 8.250 nan 0.000 0.458 311 E N -0.332 119.928 120.200 0.100 0.000 2.511 311 E HA -0.061 4.179 4.350 -0.184 0.000 0.196 311 E C 0.233 176.643 176.600 -0.316 0.000 1.066 311 E CA 0.428 56.748 56.400 -0.133 0.000 0.871 311 E CB 0.098 29.638 29.700 -0.268 0.000 0.863 311 E HN 0.457 nan 8.360 nan 0.000 0.520 312 Y N -1.906 118.439 120.300 0.075 0.000 2.453 312 Y HA 0.229 4.775 4.550 -0.005 0.000 0.247 312 Y C -0.028 175.715 175.900 -0.262 0.000 1.124 312 Y CA -0.294 57.743 58.100 -0.106 0.000 1.243 312 Y CB 0.711 39.059 38.460 -0.187 0.000 1.213 312 Y HN -0.127 nan 8.280 nan 0.000 0.523 313 F N 0.063 120.118 119.950 0.175 0.000 2.522 313 F HA 0.437 4.866 4.527 -0.163 0.000 0.324 313 F C 0.562 176.416 175.800 0.091 0.000 1.077 313 F CA -1.491 56.597 58.000 0.148 0.000 0.944 313 F CB 1.355 40.458 39.000 0.173 0.000 1.175 313 F HN -0.277 nan 8.300 nan 0.000 0.468 314 S N 0.661 116.515 115.700 0.256 0.000 2.584 314 S HA 0.132 4.492 4.470 -0.184 0.000 0.273 314 S C 0.632 175.311 174.600 0.131 0.000 1.311 314 S CA -0.762 57.521 58.200 0.138 0.000 1.034 314 S CB 1.034 64.285 63.200 0.084 0.000 0.939 314 S HN 0.632 nan 8.310 nan 0.000 0.513 315 D N 0.926 121.370 120.400 0.073 0.000 2.190 315 D HA -0.143 4.386 4.640 -0.184 0.000 0.200 315 D C 1.716 178.024 176.300 0.015 0.000 0.992 315 D CA 1.178 55.202 54.000 0.040 0.000 0.854 315 D CB -0.071 40.735 40.800 0.010 0.000 0.936 315 D HN 0.820 nan 8.370 nan 0.000 0.462 316 E N 1.044 121.249 120.200 0.008 0.000 2.107 316 E HA -0.157 4.083 4.350 -0.184 0.000 0.191 316 E C 1.626 178.191 176.600 -0.058 0.000 0.982 316 E CA 0.747 57.130 56.400 -0.028 0.000 0.809 316 E CB 0.139 29.822 29.700 -0.030 0.000 0.756 316 E HN 0.368 nan 8.360 nan 0.000 0.459 317 E N 0.324 120.521 120.200 -0.005 0.000 2.106 317 E HA -0.110 4.130 4.350 -0.184 0.000 0.192 317 E C 2.297 178.876 176.600 -0.035 0.000 0.984 317 E CA 0.854 57.222 56.400 -0.053 0.000 0.806 317 E CB -0.014 29.834 29.700 0.246 0.000 0.750 317 E HN 0.314 nan 8.360 nan 0.000 0.458 318 I N 0.946 121.565 120.570 0.081 0.000 2.142 318 I HA -0.306 3.754 4.170 -0.184 0.000 0.240 318 I C 2.375 178.495 176.117 0.004 0.000 1.078 318 I CA 1.193 62.528 61.300 0.058 0.000 1.343 318 I CB -0.177 37.847 38.000 0.041 0.000 1.046 318 I HN -0.006 nan 8.210 nan 0.000 0.405 319 K N 1.116 121.494 120.400 -0.036 0.000 2.020 319 K HA -0.262 3.948 4.320 -0.184 0.000 0.212 319 K C 2.113 178.670 176.600 -0.071 0.000 1.050 319 K CA 1.737 57.992 56.287 -0.054 0.000 0.929 319 K CB -0.213 32.248 32.500 -0.065 0.000 0.714 319 K HN 0.111 nan 8.250 nan 0.000 0.443 320 K N -0.522 119.785 120.400 -0.154 0.000 2.059 320 K HA -0.233 3.977 4.320 -0.184 0.000 0.212 320 K C 1.766 178.262 176.600 -0.173 0.000 1.050 320 K CA 1.887 58.024 56.287 -0.249 0.000 0.927 320 K CB -0.205 31.992 32.500 -0.504 0.000 0.714 320 K HN 0.168 nan 8.250 nan 0.000 0.447 321 Y N 0.478 120.784 120.300 0.010 0.000 2.457 321 Y HA -0.045 4.388 4.550 -0.195 0.000 0.292 321 Y C 2.282 178.215 175.900 0.055 0.000 1.125 321 Y CA 1.337 59.473 58.100 0.060 0.000 1.254 321 Y CB -0.201 38.251 38.460 -0.014 0.000 1.012 321 Y HN 0.300 nan 8.280 nan 0.000 0.555 322 T N -4.408 110.227 114.554 0.136 0.000 3.086 322 T HA 0.039 4.279 4.350 -0.184 0.000 0.250 322 T C 1.226 175.950 174.700 0.041 0.000 1.074 322 T CA 0.281 62.427 62.100 0.077 0.000 0.988 322 T CB 0.010 68.893 68.868 0.025 0.000 0.988 322 T HN 0.001 nan 8.240 nan 0.000 0.530 323 D N 1.808 122.224 120.400 0.028 0.000 2.092 323 D HA -0.104 4.426 4.640 -0.184 0.000 0.193 323 D C 2.220 178.484 176.300 -0.060 0.000 0.994 323 D CA 1.001 54.988 54.000 -0.022 0.000 0.828 323 D CB -0.589 40.197 40.800 -0.023 0.000 0.963 323 D HN 0.270 nan 8.370 nan 0.000 0.450 324 V N 0.786 120.656 119.914 -0.073 0.000 2.568 324 V HA -0.225 3.785 4.120 -0.184 0.000 0.253 324 V C 2.154 178.203 176.094 -0.076 0.000 1.072 324 V CA 1.247 63.416 62.300 -0.219 0.000 1.084 324 V CB -0.342 31.215 31.823 -0.443 0.000 0.676 324 V HN 0.185 nan 8.190 nan 0.000 0.469 325 I N -0.224 120.387 120.570 0.067 0.000 2.315 325 I HA -0.109 3.951 4.170 -0.184 0.000 0.248 325 I C 2.543 178.712 176.117 0.087 0.000 1.117 325 I CA 1.320 62.716 61.300 0.160 0.000 1.404 325 I CB -0.414 37.655 38.000 0.115 0.000 1.071 325 I HN 0.302 nan 8.210 nan 0.000 0.419 326 E N 0.847 121.049 120.200 0.004 0.000 2.208 326 E HA -0.194 4.046 4.350 -0.184 0.000 0.193 326 E C 1.984 178.544 176.600 -0.066 0.000 0.988 326 E CA 0.719 57.102 56.400 -0.029 0.000 0.828 326 E CB -0.264 29.407 29.700 -0.049 0.000 0.763 326 E HN 0.379 nan 8.360 nan 0.000 0.478 327 K N 0.235 120.547 120.400 -0.145 0.000 2.062 327 K HA -0.073 4.136 4.320 -0.184 0.000 0.205 327 K C 1.855 178.304 176.600 -0.250 0.000 1.051 327 K CA 0.796 56.919 56.287 -0.274 0.000 0.941 327 K CB -0.095 32.113 32.500 -0.486 0.000 0.719 327 K HN 0.036 nan 8.250 nan 0.000 0.440 328 F N 0.572 120.534 119.950 0.019 0.000 2.270 328 F HA 0.001 4.417 4.527 -0.185 0.000 0.295 328 F C 1.256 177.108 175.800 0.087 0.000 1.087 328 F CA 0.433 58.486 58.000 0.087 0.000 1.365 328 F CB 0.267 39.385 39.000 0.196 0.000 1.056 328 F HN -0.284 nan 8.300 nan 0.000 0.506 329 V N 2.334 122.382 119.914 0.223 0.000 2.326 329 V HA 0.175 4.185 4.120 -0.184 0.000 0.254 329 V C -1.677 174.412 176.094 -0.009 0.000 1.022 329 V CA -0.894 61.464 62.300 0.095 0.000 1.074 329 V CB 0.398 32.285 31.823 0.107 0.000 1.305 329 V HN -0.031 nan 8.190 nan 0.000 0.506 330 P HA 0.003 nan 4.420 nan 0.000 0.218 330 P C 0.311 177.567 177.300 -0.072 0.000 1.152 330 P CA 0.857 63.926 63.100 -0.052 0.000 0.826 330 P CB 0.625 32.294 31.700 -0.052 0.000 0.790 331 D N 0.727 121.072 120.400 -0.091 0.000 2.274 331 D HA 0.138 4.668 4.640 -0.184 0.000 0.239 331 D C -1.546 174.642 176.300 -0.187 0.000 1.104 331 D CA -2.572 51.369 54.000 -0.098 0.000 0.840 331 D CB 1.313 42.088 40.800 -0.042 0.000 1.100 331 D HN 0.024 nan 8.370 nan 0.000 0.477 332 P HA -0.007 nan 4.420 nan 0.000 0.237 332 P C 0.285 177.424 177.300 -0.268 0.000 1.178 332 P CA 0.669 63.639 63.100 -0.217 0.000 0.766 332 P CB 0.544 32.166 31.700 -0.129 0.000 0.876 333 E N -1.363 118.688 120.200 -0.249 0.000 2.460 333 E HA 0.065 4.305 4.350 -0.184 0.000 0.200 333 E C -0.150 176.085 176.600 -0.608 0.000 1.011 333 E CA 0.177 56.368 56.400 -0.347 0.000 0.912 333 E CB 0.140 29.677 29.700 -0.271 0.000 0.953 333 E HN 0.490 nan 8.360 nan 0.000 0.494 334 H N -1.213 117.643 119.070 -0.357 0.000 2.806 334 H HA 0.364 4.809 4.556 -0.184 0.000 0.367 334 H C -1.193 173.778 175.328 -0.594 0.000 1.136 334 H CA -0.616 55.184 56.048 -0.413 0.000 1.178 334 H CB 1.272 30.878 29.762 -0.261 0.000 1.718 334 H HN -0.145 nan 8.280 nan 0.000 0.540 335 F N 0.584 120.180 119.950 -0.589 0.000 2.497 335 F HA 0.439 4.855 4.527 -0.185 0.000 0.331 335 F C 0.793 176.279 175.800 -0.523 0.000 1.060 335 F CA -0.758 56.880 58.000 -0.603 0.000 0.989 335 F CB 1.211 39.616 39.000 -0.992 0.000 1.245 335 F HN 0.504 nan 8.300 nan 0.000 0.486 336 R N 0.617 121.099 120.500 -0.030 0.000 3.422 336 R HA -0.240 3.989 4.340 -0.184 0.000 0.267 336 R C 1.040 177.336 176.300 -0.007 0.000 1.074 336 R CA 0.409 56.497 56.100 -0.021 0.000 0.718 336 R CB -0.931 29.260 30.300 -0.181 0.000 1.157 336 R HN 0.496 nan 8.270 nan 0.000 0.440 337 K N 0.508 120.918 120.400 0.016 0.000 2.217 337 K HA -0.048 4.162 4.320 -0.184 0.000 0.202 337 K C 1.907 178.512 176.600 0.007 0.000 1.051 337 K CA 1.953 58.228 56.287 -0.019 0.000 0.952 337 K CB 0.062 32.544 32.500 -0.030 0.000 0.736 337 K HN 0.461 nan 8.250 nan 0.000 0.453 338 T N -2.312 112.287 114.554 0.075 0.000 3.113 338 T HA 0.012 4.252 4.350 -0.184 0.000 0.256 338 T C 0.907 175.640 174.700 0.055 0.000 1.131 338 T CA 0.450 62.592 62.100 0.070 0.000 1.074 338 T CB -0.663 68.296 68.868 0.152 0.000 0.944 338 T HN 0.262 nan 8.240 nan 0.000 0.516 339 T N -0.953 113.628 114.554 0.045 0.000 2.852 339 T HA 0.348 4.588 4.350 -0.184 0.000 0.281 339 T C 0.431 175.132 174.700 0.002 0.000 0.993 339 T CA -0.649 61.468 62.100 0.028 0.000 0.933 339 T CB 0.886 69.772 68.868 0.030 0.000 1.187 339 T HN -0.122 nan 8.240 nan 0.000 0.559 340 D N 0.593 120.994 120.400 0.000 0.000 2.349 340 D HA 0.055 4.585 4.640 -0.184 0.000 0.215 340 D C 0.120 176.410 176.300 -0.017 0.000 1.016 340 D CA 0.478 54.472 54.000 -0.010 0.000 0.870 340 D CB -0.064 40.733 40.800 -0.005 0.000 0.917 340 D HN 0.670 nan 8.370 nan 0.000 0.524 341 N N 1.163 119.855 118.700 -0.013 0.000 2.707 341 N HA 0.224 4.854 4.740 -0.184 0.000 0.249 341 N C -3.041 172.471 175.510 0.004 0.000 1.299 341 N CA -1.079 51.965 53.050 -0.010 0.000 0.769 341 N CB 1.849 40.334 38.487 -0.004 0.000 1.236 341 N HN -0.149 nan 8.380 nan 0.000 0.524 342 P HA 0.280 nan 4.420 nan 0.000 0.278 342 P C -0.696 176.653 177.300 0.081 0.000 1.238 342 P CA -0.244 62.837 63.100 -0.033 0.000 0.794 342 P CB 0.413 32.043 31.700 -0.116 0.000 0.955 343 F N -0.611 119.339 119.950 0.000 0.000 2.523 343 F HA 0.684 5.101 4.527 -0.183 0.000 0.329 343 F C 0.181 176.074 175.800 0.154 0.000 1.061 343 F CA -1.790 56.244 58.000 0.057 0.000 0.967 343 F CB 1.314 40.282 39.000 -0.053 0.000 1.218 343 F HN 0.064 nan 8.300 nan 0.000 0.480 344 K N 2.189 122.717 120.400 0.214 0.000 2.339 344 K HA 0.573 4.783 4.320 -0.184 0.000 0.286 344 K C -0.386 176.216 176.600 0.004 0.000 1.050 344 K CA -0.317 55.888 56.287 -0.137 0.000 0.956 344 K CB 0.751 33.185 32.500 -0.109 0.000 0.990 344 K HN 0.935 nan 8.250 nan 0.000 0.475 345 A N 5.672 128.401 122.820 -0.151 0.000 2.451 345 A HA 0.393 4.602 4.320 -0.184 0.000 0.266 345 A C -0.651 176.995 177.584 0.104 0.000 1.119 345 A CA -0.213 51.885 52.037 0.101 0.000 0.786 345 A CB -0.152 18.861 19.000 0.022 0.000 1.061 345 A HN 0.736 nan 8.150 nan 0.000 0.503 346 L N 1.833 123.172 121.223 0.194 0.000 2.403 346 L HA 0.692 4.922 4.340 -0.184 0.000 0.253 346 L C 1.242 178.189 176.870 0.127 0.000 1.045 346 L CA -0.329 54.575 54.840 0.106 0.000 0.845 346 L CB 1.673 43.765 42.059 0.055 0.000 1.447 346 L HN 1.111 nan 8.230 nan 0.000 0.411 347 G N 0.724 109.571 108.800 0.078 0.000 2.652 347 G HA2 -0.341 3.509 3.960 -0.184 0.000 0.318 347 G HA3 -0.341 3.509 3.960 -0.184 0.000 0.318 347 G C 0.916 175.894 174.900 0.131 0.000 1.295 347 G CA 0.717 45.881 45.100 0.106 0.000 0.999 347 G HN 1.084 nan 8.290 nan 0.000 0.548 348 G N -0.176 108.739 108.800 0.192 0.000 2.476 348 G HA2 -0.276 3.573 3.960 -0.184 0.000 0.218 348 G HA3 -0.276 3.573 3.960 -0.184 0.000 0.218 348 G C 1.604 176.652 174.900 0.247 0.000 1.164 348 G CA 1.676 46.897 45.100 0.201 0.000 0.768 348 G HN 0.837 nan 8.290 nan 0.000 0.560 349 N N -0.226 118.676 118.700 0.337 0.000 2.104 349 N HA -0.118 4.512 4.740 -0.184 0.000 0.190 349 N C 2.037 177.827 175.510 0.467 0.000 1.024 349 N CA 0.849 54.138 53.050 0.399 0.000 0.853 349 N CB -0.164 38.641 38.487 0.530 0.000 1.008 349 N HN 0.209 nan 8.380 nan 0.000 0.424 350 L N 0.959 122.375 121.223 0.321 0.000 2.083 350 L HA -0.089 4.141 4.340 -0.184 0.000 0.209 350 L C 1.942 178.909 176.870 0.161 0.000 1.083 350 L CA 1.315 56.280 54.840 0.208 0.000 0.752 350 L CB -0.488 41.631 42.059 0.099 0.000 0.899 350 L HN -0.001 nan 8.230 nan 0.000 0.433 351 V N -0.490 119.510 119.914 0.143 0.000 2.358 351 V HA -0.255 3.755 4.120 -0.184 0.000 0.246 351 V C 2.232 178.408 176.094 0.136 0.000 1.047 351 V CA 1.875 64.240 62.300 0.109 0.000 1.035 351 V CB -0.636 31.240 31.823 0.089 0.000 0.658 351 V HN 0.422 nan 8.190 nan 0.000 0.452 352 D N -0.646 119.862 120.400 0.181 0.000 2.178 352 D HA -0.158 4.371 4.640 -0.184 0.000 0.202 352 D C 1.992 178.424 176.300 0.220 0.000 0.974 352 D CA 1.112 55.211 54.000 0.164 0.000 0.841 352 D CB -0.129 40.742 40.800 0.119 0.000 0.953 352 D HN 0.382 nan 8.370 nan 0.000 0.478 353 M N 0.185 119.989 119.600 0.341 0.000 2.213 353 M HA -0.029 4.341 4.480 -0.184 0.000 0.263 353 M C 1.780 178.110 176.300 0.051 0.000 1.062 353 M CA 1.610 57.042 55.300 0.220 0.000 1.105 353 M CB -0.392 32.209 32.600 0.002 0.000 1.385 353 M HN -0.042 nan 8.290 nan 0.000 0.417 354 G N -0.577 108.253 108.800 0.050 0.000 2.408 354 G HA2 -0.111 3.739 3.960 -0.184 0.000 0.215 354 G HA3 -0.111 3.739 3.960 -0.184 0.000 0.215 354 G C 1.668 176.537 174.900 -0.052 0.000 1.156 354 G CA 0.140 45.236 45.100 -0.007 0.000 0.793 354 G HN 0.456 nan 8.290 nan 0.000 0.535 355 R N -0.185 120.312 120.500 -0.005 0.000 2.280 355 R HA 0.107 4.337 4.340 -0.184 0.000 0.207 355 R C 2.048 178.319 176.300 -0.048 0.000 1.043 355 R CA 0.265 56.344 56.100 -0.035 0.000 1.006 355 R CB 0.029 30.402 30.300 0.122 0.000 0.885 355 R HN 0.336 nan 8.270 nan 0.000 0.467 356 V N 0.450 120.353 119.914 -0.018 0.000 2.484 356 V HA -0.097 3.913 4.120 -0.184 0.000 0.236 356 V C 1.861 177.927 176.094 -0.046 0.000 1.062 356 V CA 1.215 63.508 62.300 -0.013 0.000 1.081 356 V CB -0.041 31.814 31.823 0.054 0.000 0.751 356 V HN 0.165 nan 8.190 nan 0.000 0.484 357 K N -0.075 120.295 120.400 -0.049 0.000 2.228 357 K HA 0.005 4.215 4.320 -0.184 0.000 0.202 357 K C 1.967 178.517 176.600 -0.084 0.000 1.051 357 K CA 0.821 57.070 56.287 -0.064 0.000 0.960 357 K CB -0.102 32.355 32.500 -0.071 0.000 0.743 357 K HN 0.273 nan 8.250 nan 0.000 0.458 358 V N 1.936 121.783 119.914 -0.112 0.000 2.323 358 V HA -0.211 3.798 4.120 -0.184 0.000 0.244 358 V C 2.207 178.187 176.094 -0.189 0.000 1.041 358 V CA 1.300 63.519 62.300 -0.134 0.000 1.025 358 V CB -0.289 31.441 31.823 -0.156 0.000 0.656 358 V HN 0.202 nan 8.190 nan 0.000 0.451 359 I N 0.827 121.224 120.570 -0.288 0.000 2.163 359 I HA -0.158 3.902 4.170 -0.184 0.000 0.240 359 I C 2.751 178.770 176.117 -0.164 0.000 1.081 359 I CA 1.905 62.999 61.300 -0.343 0.000 1.353 359 I CB -1.818 35.904 38.000 -0.464 0.000 1.054 359 I HN 0.283 nan 8.210 nan 0.000 0.407 360 A N 1.049 123.800 122.820 -0.115 0.000 1.940 360 A HA -0.134 4.076 4.320 -0.184 0.000 0.219 360 A C 2.503 180.047 177.584 -0.067 0.000 1.176 360 A CA 1.971 53.968 52.037 -0.068 0.000 0.631 360 A CB -1.381 17.592 19.000 -0.045 0.000 0.814 360 A HN 0.454 nan 8.150 nan 0.000 0.446 361 G N -0.339 108.420 108.800 -0.069 0.000 2.418 361 G HA2 -0.157 3.693 3.960 -0.184 0.000 0.217 361 G HA3 -0.157 3.693 3.960 -0.184 0.000 0.217 361 G C 1.558 176.434 174.900 -0.039 0.000 1.158 361 G CA 1.004 46.073 45.100 -0.051 0.000 0.771 361 G HN 0.439 nan 8.290 nan 0.000 0.545 362 L N -0.226 120.987 121.223 -0.017 0.000 2.056 362 L HA 0.018 4.247 4.340 -0.184 0.000 0.207 362 L C 2.909 179.776 176.870 -0.005 0.000 1.078 362 L CA 0.557 55.438 54.840 0.069 0.000 0.749 362 L CB -0.344 41.733 42.059 0.030 0.000 0.901 362 L HN 0.189 nan 8.230 nan 0.000 0.433 363 L N -0.591 120.610 121.223 -0.038 0.000 2.083 363 L HA -0.193 4.037 4.340 -0.184 0.000 0.209 363 L C 2.442 179.259 176.870 -0.089 0.000 1.083 363 L CA 1.305 56.122 54.840 -0.037 0.000 0.752 363 L CB -0.348 41.694 42.059 -0.028 0.000 0.899 363 L HN 0.205 nan 8.230 nan 0.000 0.433 364 R N -0.168 120.260 120.500 -0.120 0.000 2.310 364 R HA 0.034 4.263 4.340 -0.184 0.000 0.202 364 R C 0.383 176.518 176.300 -0.275 0.000 0.933 364 R CA -0.057 55.953 56.100 -0.150 0.000 1.054 364 R CB 0.087 30.322 30.300 -0.107 0.000 0.985 364 R HN 0.093 nan 8.270 nan 0.000 0.489 365 K N 0.964 121.079 120.400 -0.476 0.000 3.088 365 K HA -0.174 4.035 4.320 -0.184 0.000 0.273 365 K C -0.617 175.627 176.600 -0.592 0.000 1.111 365 K CA 0.949 56.575 56.287 -1.101 0.000 0.803 365 K CB -0.900 31.041 32.500 -0.932 0.000 1.226 365 K HN 0.170 nan 8.250 nan 0.000 0.485 366 D N 0.418 120.660 120.400 -0.264 0.000 2.347 366 D HA 0.079 4.609 4.640 -0.184 0.000 0.235 366 D C 0.523 176.829 176.300 0.010 0.000 1.149 366 D CA -0.198 53.742 54.000 -0.100 0.000 0.850 366 D CB 1.013 41.766 40.800 -0.078 0.000 1.061 366 D HN 0.008 nan 8.370 nan 0.000 0.487 367 D N 2.020 122.455 120.400 0.059 0.000 2.162 367 D HA -0.128 4.402 4.640 -0.184 0.000 0.203 367 D C 1.553 177.881 176.300 0.045 0.000 0.967 367 D CA 0.639 54.700 54.000 0.102 0.000 0.840 367 D CB 0.273 41.142 40.800 0.116 0.000 0.972 367 D HN 0.461 nan 8.370 nan 0.000 0.482 368 Q N 0.801 120.613 119.800 0.019 0.000 2.084 368 Q HA -0.187 4.043 4.340 -0.184 0.000 0.202 368 Q C 1.942 177.940 176.000 -0.004 0.000 0.978 368 Q CA 1.226 57.032 55.803 0.004 0.000 0.844 368 Q CB -0.078 28.656 28.738 -0.006 0.000 0.898 368 Q HN 0.448 nan 8.270 nan 0.000 0.426 369 E N -0.250 119.944 120.200 -0.010 0.000 2.085 369 E HA -0.180 4.060 4.350 -0.184 0.000 0.194 369 E C 2.117 178.708 176.600 -0.016 0.000 0.994 369 E CA 1.128 57.514 56.400 -0.022 0.000 0.801 369 E CB -0.113 29.568 29.700 -0.032 0.000 0.743 369 E HN 0.351 nan 8.360 nan 0.000 0.453 370 I N 0.930 121.502 120.570 0.004 0.000 2.113 370 I HA -0.320 3.739 4.170 -0.184 0.000 0.238 370 I C 2.775 178.894 176.117 0.003 0.000 1.070 370 I CA 1.518 62.822 61.300 0.007 0.000 1.332 370 I CB -0.465 37.560 38.000 0.042 0.000 1.044 370 I HN 0.224 nan 8.210 nan 0.000 0.402 371 S N 0.599 116.305 115.700 0.010 0.000 2.365 371 S HA -0.253 4.107 4.470 -0.184 0.000 0.225 371 S C 2.145 176.746 174.600 0.002 0.000 1.039 371 S CA 1.779 59.984 58.200 0.007 0.000 1.033 371 S CB -1.095 62.111 63.200 0.009 0.000 0.887 371 S HN 0.564 nan 8.310 nan 0.000 0.447 372 S N 0.909 116.605 115.700 -0.006 0.000 2.402 372 S HA -0.061 4.299 4.470 -0.184 0.000 0.229 372 S C 1.871 176.457 174.600 -0.023 0.000 1.021 372 S CA 1.273 59.465 58.200 -0.014 0.000 0.974 372 S CB -1.334 61.853 63.200 -0.022 0.000 0.800 372 S HN 0.610 nan 8.310 nan 0.000 0.484 373 T N 2.549 117.087 114.554 -0.027 0.000 2.812 373 T HA 0.211 4.451 4.350 -0.184 0.000 0.264 373 T C 1.717 176.411 174.700 -0.011 0.000 1.042 373 T CA 1.159 63.237 62.100 -0.036 0.000 1.140 373 T CB -0.413 68.428 68.868 -0.046 0.000 0.870 373 T HN 0.337 nan 8.240 nan 0.000 0.445 374 I N 0.632 121.205 120.570 0.005 0.000 2.179 374 I HA -0.178 3.882 4.170 -0.184 0.000 0.242 374 I C 2.821 178.970 176.117 0.052 0.000 1.088 374 I CA 1.319 62.640 61.300 0.036 0.000 1.357 374 I CB -0.223 37.799 38.000 0.036 0.000 1.051 374 I HN 0.082 nan 8.210 nan 0.000 0.409 375 R N -0.103 120.416 120.500 0.033 0.000 2.083 375 R HA -0.204 4.026 4.340 -0.184 0.000 0.237 375 R C 2.574 178.894 176.300 0.034 0.000 1.137 375 R CA 1.889 58.010 56.100 0.037 0.000 0.951 375 R CB -0.392 29.919 30.300 0.018 0.000 0.851 375 R HN 0.233 nan 8.270 nan 0.000 0.434 376 S N 0.104 115.808 115.700 0.006 0.000 2.382 376 S HA -0.077 4.283 4.470 -0.184 0.000 0.228 376 S C 1.844 176.447 174.600 0.004 0.000 1.027 376 S CA 1.008 59.198 58.200 -0.016 0.000 0.991 376 S CB -0.101 63.064 63.200 -0.059 0.000 0.823 376 S HN 0.260 nan 8.310 nan 0.000 0.469 377 I N 1.260 121.845 120.570 0.026 0.000 2.394 377 I HA -0.116 3.944 4.170 -0.184 0.000 0.251 377 I C 2.278 178.436 176.117 0.068 0.000 1.136 377 I CA 1.094 62.415 61.300 0.035 0.000 1.425 377 I CB -0.270 37.765 38.000 0.058 0.000 1.079 377 I HN 0.376 nan 8.210 nan 0.000 0.425 378 E N 0.444 120.743 120.200 0.166 0.000 2.273 378 E HA -0.265 3.974 4.350 -0.184 0.000 0.198 378 E C 1.900 178.665 176.600 0.276 0.000 1.002 378 E CA 0.765 57.363 56.400 0.330 0.000 0.828 378 E CB -0.044 29.799 29.700 0.239 0.000 0.747 378 E HN 0.516 nan 8.360 nan 0.000 0.491 379 Q N 0.155 120.030 119.800 0.124 0.000 2.291 379 Q HA -0.076 4.154 4.340 -0.184 0.000 0.205 379 Q C 2.236 178.289 176.000 0.089 0.000 0.970 379 Q CA 0.514 56.376 55.803 0.099 0.000 0.876 379 Q CB -0.618 28.145 28.738 0.043 0.000 0.935 379 Q HN 0.208 nan 8.270 nan 0.000 0.455 380 V N 0.269 120.178 119.914 -0.010 0.000 2.720 380 V HA -0.176 3.834 4.120 -0.184 0.000 0.256 380 V C 1.017 177.188 176.094 0.128 0.000 1.082 380 V CA 1.073 63.348 62.300 -0.041 0.000 1.101 380 V CB -0.459 31.240 31.823 -0.207 0.000 0.693 380 V HN 0.170 nan 8.190 nan 0.000 0.479 381 F N 0.525 120.694 119.950 0.366 0.000 2.769 381 F HA 0.269 4.685 4.527 -0.184 0.000 0.304 381 F C 1.115 177.076 175.800 0.269 0.000 1.158 381 F CA 0.149 58.367 58.000 0.364 0.000 1.398 381 F CB -0.389 38.693 39.000 0.138 0.000 1.094 381 F HN 0.027 nan 8.300 nan 0.000 0.553 382 K N 1.152 121.766 120.400 0.356 0.000 2.211 382 K HA 0.407 4.617 4.320 -0.184 0.000 0.275 382 K C -0.255 176.481 176.600 0.226 0.000 1.024 382 K CA -0.276 56.149 56.287 0.230 0.000 0.887 382 K CB 1.064 33.648 32.500 0.140 0.000 1.084 382 K HN 0.039 nan 8.250 nan 0.000 0.463 383 L N 4.014 125.339 121.223 0.171 0.000 2.371 383 L HA 0.313 4.543 4.340 -0.184 0.000 0.272 383 L C 0.204 177.066 176.870 -0.014 0.000 1.124 383 L CA -0.649 54.269 54.840 0.130 0.000 0.816 383 L CB 0.894 42.992 42.059 0.064 0.000 1.129 383 L HN 0.414 nan 8.230 nan 0.000 0.448 384 V N -0.682 119.127 119.914 -0.174 0.000 3.019 384 V HA 0.526 4.536 4.120 -0.184 0.000 0.317 384 V C -0.400 175.379 176.094 -0.525 0.000 1.094 384 V CA -0.633 61.470 62.300 -0.329 0.000 1.000 384 V CB 1.922 33.499 31.823 -0.410 0.000 1.060 384 V HN 0.856 nan 8.190 nan 0.000 0.443 385 D N -0.549 119.657 120.400 -0.323 0.000 2.513 385 D HA 0.337 4.867 4.640 -0.184 0.000 0.222 385 D C 0.172 176.488 176.300 0.028 0.000 1.210 385 D CA -0.027 53.896 54.000 -0.128 0.000 0.825 385 D CB 0.427 41.235 40.800 0.012 0.000 1.037 385 D HN 0.751 nan 8.370 nan 0.000 0.506 386 Q N -0.231 119.509 119.800 -0.101 0.000 2.666 386 Q HA 0.427 4.657 4.340 -0.184 0.000 0.276 386 Q C -0.221 175.790 176.000 0.018 0.000 0.952 386 Q CA -0.179 55.676 55.803 0.086 0.000 0.850 386 Q CB 1.305 30.078 28.738 0.059 0.000 1.512 386 Q HN 0.273 nan 8.270 nan 0.000 0.395 387 G N 1.810 110.668 108.800 0.096 0.000 2.642 387 G HA2 -0.234 3.616 3.960 -0.184 0.000 0.231 387 G HA3 -0.234 3.616 3.960 -0.184 0.000 0.231 387 G C -0.997 173.906 174.900 0.006 0.000 1.338 387 G CA -0.030 45.085 45.100 0.025 0.000 0.883 387 G HN 0.651 nan 8.290 nan 0.000 0.570 388 E N 0.487 120.635 120.200 -0.087 0.000 2.343 388 E HA 0.524 4.764 4.350 -0.184 0.000 0.269 388 E C 0.683 177.118 176.600 -0.276 0.000 1.047 388 E CA 0.467 56.744 56.400 -0.206 0.000 0.874 388 E CB 1.188 30.760 29.700 -0.213 0.000 1.033 388 E HN 1.895 nan 8.360 nan 0.000 0.409 389 G N 1.184 109.674 108.800 -0.517 0.000 2.334 389 G HA2 -0.038 3.812 3.960 -0.184 0.000 0.315 389 G HA3 -0.038 3.812 3.960 -0.184 0.000 0.315 389 G C -1.464 173.213 174.900 -0.371 0.000 1.284 389 G CA -1.183 43.645 45.100 -0.452 0.000 0.985 389 G HN 0.279 nan 8.290 nan 0.000 0.504 390 F N 0.297 120.275 119.950 0.046 0.000 2.384 390 F HA 0.719 5.136 4.527 -0.184 0.000 0.338 390 F C 0.416 176.304 175.800 0.147 0.000 1.103 390 F CA -0.014 58.111 58.000 0.209 0.000 1.157 390 F CB 1.048 40.166 39.000 0.196 0.000 1.167 390 F HN 0.410 nan 8.300 nan 0.000 0.529 391 Y N 0.976 121.467 120.300 0.317 0.000 2.567 391 Y HA 0.231 4.671 4.550 -0.184 0.000 0.333 391 Y C 1.313 177.392 175.900 0.298 0.000 1.106 391 Y CA -0.917 57.320 58.100 0.227 0.000 1.157 391 Y CB 0.924 39.472 38.460 0.147 0.000 1.277 391 Y HN 0.473 nan 8.280 nan 0.000 0.490 392 Q N 0.738 120.758 119.800 0.366 0.000 2.096 392 Q HA -0.176 4.054 4.340 -0.184 0.000 0.204 392 Q C 1.145 177.387 176.000 0.403 0.000 0.982 392 Q CA 1.929 57.927 55.803 0.325 0.000 0.850 392 Q CB -0.379 28.481 28.738 0.204 0.000 0.901 392 Q HN 0.855 nan 8.270 nan 0.000 0.422 393 D N -1.471 119.132 120.400 0.339 0.000 2.363 393 D HA 0.026 4.556 4.640 -0.184 0.000 0.226 393 D C 1.114 177.630 176.300 0.359 0.000 1.020 393 D CA 0.943 55.100 54.000 0.263 0.000 0.892 393 D CB -0.089 40.811 40.800 0.167 0.000 0.900 393 D HN 0.320 nan 8.370 nan 0.000 0.531 394 G N -0.655 108.408 108.800 0.438 0.000 2.213 394 G HA2 -0.263 3.587 3.960 -0.184 0.000 0.236 394 G HA3 -0.263 3.587 3.960 -0.184 0.000 0.236 394 G C 0.426 175.494 174.900 0.281 0.000 0.991 394 G CA 0.159 45.522 45.100 0.438 0.000 0.629 394 G HN 0.442 nan 8.290 nan 0.000 0.517 395 S N -0.323 115.535 115.700 0.262 0.000 2.579 395 S HA 0.508 4.868 4.470 -0.184 0.000 0.275 395 S C -0.449 174.219 174.600 0.114 0.000 1.345 395 S CA 0.316 58.500 58.200 -0.025 0.000 1.031 395 S CB 1.300 64.408 63.200 -0.153 0.000 0.892 395 S HN 0.841 nan 8.310 nan 0.000 0.529 396 Y N 1.876 122.053 120.300 -0.205 0.000 2.331 396 Y HA 0.518 4.958 4.550 -0.184 0.000 0.326 396 Y C -1.266 174.505 175.900 -0.214 0.000 1.020 396 Y CA -0.808 57.125 58.100 -0.278 0.000 1.136 396 Y CB 0.560 38.660 38.460 -0.600 0.000 1.157 396 Y HN 0.440 nan 8.280 nan 0.000 0.444 397 I N 5.714 125.895 120.570 -0.648 0.000 2.493 397 I HA 0.408 4.468 4.170 -0.184 0.000 0.298 397 I C -0.613 175.111 176.117 -0.655 0.000 0.998 397 I CA -0.329 60.704 61.300 -0.445 0.000 1.137 397 I CB 1.798 39.690 38.000 -0.181 0.000 1.310 397 I HN 0.714 nan 8.210 nan 0.000 0.445 398 D N 2.948 123.135 120.400 -0.356 0.000 2.596 398 D HA 0.282 4.812 4.640 -0.184 0.000 0.262 398 D C -0.455 175.745 176.300 -0.165 0.000 1.210 398 D CA -0.252 53.518 54.000 -0.384 0.000 0.873 398 D CB 1.546 41.985 40.800 -0.601 0.000 1.408 398 D HN 0.638 nan 8.370 nan 0.000 0.441 399 H N 0.846 119.687 119.070 -0.382 0.000 2.672 399 H HA -0.223 4.222 4.556 -0.184 0.000 0.325 399 H C 0.478 175.706 175.328 -0.166 0.000 1.158 399 H CA 0.650 56.535 56.048 -0.270 0.000 1.134 399 H CB -0.878 28.773 29.762 -0.184 0.000 1.553 399 H HN 0.569 nan 8.280 nan 0.000 0.419 400 T N -0.947 113.568 114.554 -0.064 0.000 13.097 400 T HA -0.342 3.898 4.350 -0.184 0.000 0.418 400 T C 0.913 175.587 174.700 -0.043 0.000 1.446 400 T CA 2.121 64.186 62.100 -0.059 0.000 2.371 400 T CB -0.926 67.906 68.868 -0.060 0.000 2.810 400 T HN 0.759 nan 8.240 nan 0.000 0.655 401 N N 0.606 119.286 118.700 -0.033 0.000 2.471 401 N HA 0.417 5.047 4.740 -0.184 0.000 0.270 401 N C -1.053 174.430 175.510 -0.044 0.000 1.490 401 N CA -0.215 52.816 53.050 -0.032 0.000 0.850 401 N CB 0.126 38.612 38.487 -0.002 0.000 1.411 401 N HN 0.494 nan 8.380 nan 0.000 0.488 402 V N 0.639 120.519 119.914 -0.057 0.000 2.435 402 V HA 0.773 4.783 4.120 -0.184 0.000 0.290 402 V C 0.535 176.541 176.094 -0.147 0.000 1.030 402 V CA -1.263 60.972 62.300 -0.108 0.000 0.881 402 V CB 1.249 33.004 31.823 -0.114 0.000 0.983 402 V HN 0.439 nan 8.190 nan 0.000 0.445 403 A N 4.111 126.821 122.820 -0.183 0.000 2.515 403 A HA 0.341 4.551 4.320 -0.184 0.000 0.263 403 A C -0.321 177.155 177.584 -0.181 0.000 1.096 403 A CA 0.497 52.434 52.037 -0.167 0.000 0.769 403 A CB -0.511 18.397 19.000 -0.153 0.000 1.040 403 A HN 0.813 nan 8.150 nan 0.000 0.505 404 Y N 1.991 122.272 120.300 -0.031 0.000 2.742 404 Y HA 0.130 4.571 4.550 -0.183 0.000 0.248 404 Y C 1.811 177.798 175.900 0.144 0.000 1.132 404 Y CA -0.059 58.091 58.100 0.082 0.000 1.142 404 Y CB -0.004 38.525 38.460 0.114 0.000 1.222 404 Y HN 0.730 nan 8.280 nan 0.000 0.575 405 T N -1.597 113.045 114.554 0.147 0.000 2.759 405 T HA -0.184 4.056 4.350 -0.184 0.000 0.269 405 T C 2.092 176.749 174.700 -0.071 0.000 1.042 405 T CA 1.807 63.809 62.100 -0.164 0.000 1.140 405 T CB -0.271 68.383 68.868 -0.356 0.000 0.864 405 T HN 0.579 nan 8.240 nan 0.000 0.455 406 G N -0.371 108.443 108.800 0.024 0.000 2.920 406 G HA2 0.390 4.240 3.960 -0.184 0.000 0.208 406 G HA3 0.390 4.240 3.960 -0.184 0.000 0.208 406 G C 1.002 175.938 174.900 0.061 0.000 1.159 406 G CA 0.666 45.797 45.100 0.052 0.000 0.784 406 G HN 0.601 nan 8.290 nan 0.000 0.535 407 A N -0.361 122.518 122.820 0.099 0.000 1.786 407 A HA 0.504 4.714 4.320 -0.184 0.000 0.208 407 A C 1.523 178.938 177.584 -0.283 0.000 1.787 407 A CA 0.058 52.045 52.037 -0.085 0.000 1.125 407 A CB -0.255 18.732 19.000 -0.021 0.000 1.082 407 A HN 0.089 nan 8.150 nan 0.000 0.534 408 F N 1.431 121.213 119.950 -0.279 0.000 2.293 408 F HA 0.111 4.528 4.527 -0.183 0.000 0.297 408 F C 2.573 178.190 175.800 -0.306 0.000 1.089 408 F CA 1.317 59.141 58.000 -0.294 0.000 1.377 408 F CB -0.221 38.593 39.000 -0.309 0.000 1.051 408 F HN 0.336 nan 8.300 nan 0.000 0.511 409 G N -0.125 108.517 108.800 -0.263 0.000 2.422 409 G HA2 -0.262 3.588 3.960 -0.184 0.000 0.218 409 G HA3 -0.262 3.588 3.960 -0.184 0.000 0.218 409 G C 1.558 176.500 174.900 0.070 0.000 1.146 409 G CA 0.965 45.812 45.100 -0.421 0.000 0.769 409 G HN 0.226 nan 8.290 nan 0.000 0.547 410 N N 0.545 119.270 118.700 0.040 0.000 2.025 410 N HA -0.123 4.507 4.740 -0.184 0.000 0.194 410 N C 2.344 177.806 175.510 -0.080 0.000 1.044 410 N CA 1.372 54.400 53.050 -0.035 0.000 0.851 410 N CB -0.913 37.530 38.487 -0.072 0.000 1.036 410 N HN 0.138 nan 8.380 nan 0.000 0.422 411 V N 1.515 121.365 119.914 -0.107 0.000 2.324 411 V HA -0.223 3.787 4.120 -0.184 0.000 0.250 411 V C 2.362 178.444 176.094 -0.020 0.000 1.060 411 V CA 1.298 63.553 62.300 -0.075 0.000 1.042 411 V CB -0.632 31.125 31.823 -0.110 0.000 0.650 411 V HN 0.288 nan 8.190 nan 0.000 0.450 412 L N -0.683 120.523 121.223 -0.028 0.000 1.970 412 L HA -0.225 4.005 4.340 -0.184 0.000 0.212 412 L C 2.335 179.221 176.870 0.025 0.000 1.071 412 L CA 2.265 57.096 54.840 -0.015 0.000 0.751 412 L CB -0.242 41.748 42.059 -0.116 0.000 0.889 412 L HN 0.292 nan 8.230 nan 0.000 0.432 413 I N -0.584 119.996 120.570 0.016 0.000 2.315 413 I HA -0.296 3.764 4.170 -0.184 0.000 0.248 413 I C 2.011 178.119 176.117 -0.014 0.000 1.117 413 I CA 1.608 62.916 61.300 0.013 0.000 1.404 413 I CB -0.134 37.734 38.000 -0.221 0.000 1.071 413 I HN 0.402 nan 8.210 nan 0.000 0.419 414 D N 0.322 120.694 120.400 -0.046 0.000 2.078 414 D HA -0.145 4.385 4.640 -0.184 0.000 0.193 414 D C 2.152 178.467 176.300 0.026 0.000 0.990 414 D CA 1.777 55.757 54.000 -0.032 0.000 0.827 414 D CB -0.566 40.204 40.800 -0.050 0.000 0.975 414 D HN 0.375 nan 8.370 nan 0.000 0.451 415 G N 0.264 109.095 108.800 0.052 0.000 2.402 415 G HA2 -0.202 3.648 3.960 -0.184 0.000 0.216 415 G HA3 -0.202 3.648 3.960 -0.184 0.000 0.216 415 G C 1.602 176.588 174.900 0.144 0.000 1.162 415 G CA 0.807 45.973 45.100 0.110 0.000 0.777 415 G HN 0.342 nan 8.290 nan 0.000 0.539 416 L N 1.994 123.293 121.223 0.127 0.000 2.046 416 L HA -0.068 4.162 4.340 -0.184 0.000 0.208 416 L C 3.114 180.085 176.870 0.169 0.000 1.077 416 L CA 2.506 57.441 54.840 0.159 0.000 0.747 416 L CB -0.635 41.538 42.059 0.189 0.000 0.896 416 L HN 0.348 nan 8.230 nan 0.000 0.432 417 S N -1.799 113.980 115.700 0.131 0.000 2.419 417 S HA -0.221 4.139 4.470 -0.184 0.000 0.233 417 S C 1.837 176.504 174.600 0.112 0.000 1.016 417 S CA 1.135 59.396 58.200 0.101 0.000 0.974 417 S CB -0.520 62.709 63.200 0.049 0.000 0.786 417 S HN 0.674 nan 8.310 nan 0.000 0.492 418 Q N -0.200 119.686 119.800 0.144 0.000 2.096 418 Q HA 0.124 4.354 4.340 -0.184 0.000 0.197 418 Q C 2.046 178.284 176.000 0.397 0.000 0.964 418 Q CA 0.916 56.833 55.803 0.190 0.000 0.838 418 Q CB -0.226 28.607 28.738 0.157 0.000 0.906 418 Q HN 0.415 nan 8.270 nan 0.000 0.444 419 L N 0.610 122.053 121.223 0.367 0.000 2.044 419 L HA -0.115 4.115 4.340 -0.184 0.000 0.205 419 L C 2.070 179.053 176.870 0.189 0.000 1.075 419 L CA 1.388 56.394 54.840 0.277 0.000 0.747 419 L CB -0.711 41.440 42.059 0.154 0.000 0.903 419 L HN 0.213 nan 8.230 nan 0.000 0.435 420 L N -0.293 121.035 121.223 0.175 0.000 2.034 420 L HA -0.270 3.960 4.340 -0.184 0.000 0.217 420 L C -0.161 176.779 176.870 0.116 0.000 1.077 420 L CA 1.824 56.751 54.840 0.145 0.000 0.769 420 L CB -1.949 40.197 42.059 0.144 0.000 0.890 420 L HN 0.259 nan 8.230 nan 0.000 0.435 421 P HA -0.140 nan 4.420 nan 0.000 0.215 421 P C 1.890 179.255 177.300 0.109 0.000 1.153 421 P CA 1.202 64.366 63.100 0.106 0.000 0.853 421 P CB 0.044 31.812 31.700 0.113 0.000 0.788 422 V N -0.338 119.662 119.914 0.143 0.000 2.270 422 V HA -0.210 3.799 4.120 -0.184 0.000 0.245 422 V C 2.416 178.543 176.094 0.055 0.000 1.043 422 V CA 1.539 63.907 62.300 0.113 0.000 1.014 422 V CB -1.131 30.769 31.823 0.128 0.000 0.645 422 V HN 0.019 nan 8.190 nan 0.000 0.447 423 I N 0.002 120.602 120.570 0.050 0.000 2.194 423 I HA -0.303 3.757 4.170 -0.184 0.000 0.246 423 I C 2.630 178.766 176.117 0.032 0.000 1.093 423 I CA 1.357 62.678 61.300 0.034 0.000 1.355 423 I CB -0.384 37.652 38.000 0.059 0.000 1.046 423 I HN 0.351 nan 8.210 nan 0.000 0.413 424 Q N 0.788 120.613 119.800 0.041 0.000 2.364 424 Q HA -0.123 4.107 4.340 -0.184 0.000 0.207 424 Q C 1.496 177.505 176.000 0.015 0.000 0.970 424 Q CA 1.189 57.008 55.803 0.026 0.000 0.888 424 Q CB -0.202 28.554 28.738 0.029 0.000 0.951 424 Q HN 0.549 nan 8.270 nan 0.000 0.469 425 K N 0.726 121.136 120.400 0.018 0.000 2.410 425 K HA 0.084 4.294 4.320 -0.184 0.000 0.200 425 K C 0.744 177.334 176.600 -0.017 0.000 1.023 425 K CA 0.094 56.384 56.287 0.005 0.000 1.149 425 K CB 0.502 33.013 32.500 0.017 0.000 0.859 425 K HN 0.184 nan 8.250 nan 0.000 0.514 426 T N -2.173 112.370 114.554 -0.018 0.000 2.910 426 T HA 0.225 4.465 4.350 -0.184 0.000 0.279 426 T C 0.871 175.551 174.700 -0.034 0.000 0.989 426 T CA -0.873 61.204 62.100 -0.039 0.000 0.968 426 T CB 1.292 70.143 68.868 -0.028 0.000 1.135 426 T HN -0.119 nan 8.240 nan 0.000 0.562 427 K N 0.952 121.328 120.400 -0.041 0.000 2.525 427 K HA 0.087 4.297 4.320 -0.184 0.000 0.192 427 K C 0.021 176.613 176.600 -0.014 0.000 1.029 427 K CA 0.152 56.422 56.287 -0.029 0.000 1.029 427 K CB -0.190 32.291 32.500 -0.033 0.000 0.814 427 K HN 0.465 nan 8.250 nan 0.000 0.503 428 N N 1.770 120.465 118.700 -0.008 0.000 2.679 428 N HA 0.160 4.790 4.740 -0.184 0.000 0.302 428 N C -2.800 172.715 175.510 0.007 0.000 1.941 428 N CA -0.995 52.056 53.050 0.002 0.000 0.875 428 N CB 1.163 39.654 38.487 0.008 0.000 1.278 428 N HN 0.078 nan 8.380 nan 0.000 0.490 429 P HA 0.184 nan 4.420 nan 0.000 0.272 429 P C 0.263 177.564 177.300 0.001 0.000 1.223 429 P CA -0.105 62.997 63.100 0.004 0.000 0.784 429 P CB 1.433 33.130 31.700 -0.005 0.000 0.923 430 I N 2.233 122.803 120.570 -0.001 0.000 2.371 430 I HA 0.093 4.153 4.170 -0.184 0.000 0.290 430 I C 0.668 176.737 176.117 -0.080 0.000 1.028 430 I CA -0.451 60.833 61.300 -0.026 0.000 1.345 430 I CB 0.133 38.122 38.000 -0.018 0.000 1.407 430 I HN 0.182 nan 8.210 nan 0.000 0.501 431 D N 7.047 127.399 120.400 -0.079 0.000 2.571 431 D HA -0.052 4.478 4.640 -0.184 0.000 0.231 431 D C 1.092 177.310 176.300 -0.136 0.000 1.133 431 D CA 0.224 54.173 54.000 -0.086 0.000 0.862 431 D CB 0.846 41.606 40.800 -0.067 0.000 1.179 431 D HN 0.373 nan 8.370 nan 0.000 0.474 432 K N 1.879 122.218 120.400 -0.102 0.000 2.026 432 K HA -0.125 4.085 4.320 -0.184 0.000 0.208 432 K C 1.282 177.809 176.600 -0.122 0.000 1.048 432 K CA 1.133 57.356 56.287 -0.106 0.000 0.929 432 K CB -0.191 32.273 32.500 -0.060 0.000 0.713 432 K HN 0.580 nan 8.250 nan 0.000 0.439 433 D N 0.645 120.987 120.400 -0.096 0.000 2.221 433 D HA -0.194 4.336 4.640 -0.184 0.000 0.204 433 D C 1.606 177.831 176.300 -0.125 0.000 0.982 433 D CA 0.962 54.911 54.000 -0.085 0.000 0.857 433 D CB -0.161 40.605 40.800 -0.058 0.000 0.934 433 D HN 0.200 nan 8.370 nan 0.000 0.475 434 K N -0.229 120.064 120.400 -0.178 0.000 2.155 434 K HA 0.070 4.280 4.320 -0.184 0.000 0.203 434 K C 2.174 178.464 176.600 -0.517 0.000 1.052 434 K CA 0.632 56.772 56.287 -0.245 0.000 0.948 434 K CB 0.031 32.399 32.500 -0.221 0.000 0.728 434 K HN 0.145 nan 8.250 nan 0.000 0.448 435 M N 0.597 119.822 119.600 -0.625 0.000 2.541 435 M HA -0.055 4.315 4.480 -0.184 0.000 0.252 435 M C 1.966 178.000 176.300 -0.443 0.000 1.125 435 M CA 0.494 55.281 55.300 -0.855 0.000 1.091 435 M CB 0.243 32.441 32.600 -0.669 0.000 1.420 435 M HN 0.046 nan 8.290 nan 0.000 0.486 436 Q N 0.636 120.309 119.800 -0.212 0.000 2.308 436 Q HA -0.217 4.012 4.340 -0.184 0.000 0.209 436 Q C 1.563 177.523 176.000 -0.067 0.000 0.985 436 Q CA 1.930 57.736 55.803 0.006 0.000 0.881 436 Q CB -0.490 28.256 28.738 0.013 0.000 0.917 436 Q HN 0.364 nan 8.270 nan 0.000 0.443 437 T N 0.265 114.673 114.554 -0.243 0.000 3.007 437 T HA -0.012 4.228 4.350 -0.184 0.000 0.270 437 T C 1.762 175.945 174.700 -0.863 0.000 1.107 437 T CA 0.879 62.777 62.100 -0.338 0.000 1.118 437 T CB -0.153 68.604 68.868 -0.185 0.000 0.889 437 T HN 0.353 nan 8.240 nan 0.000 0.506 438 M N -0.311 118.638 119.600 -1.085 0.000 2.149 438 M HA -0.103 4.266 4.480 -0.184 0.000 0.261 438 M C 1.585 177.381 176.300 -0.840 0.000 1.064 438 M CA 1.704 56.135 55.300 -1.448 0.000 1.102 438 M CB -0.315 31.672 32.600 -1.022 0.000 1.369 438 M HN 0.400 nan 8.290 nan 0.000 0.408 439 Y N -1.816 118.306 120.300 -0.298 0.000 2.421 439 Y HA -0.198 4.242 4.550 -0.184 0.000 0.292 439 Y C 2.480 178.337 175.900 -0.072 0.000 1.136 439 Y CA 1.113 59.137 58.100 -0.126 0.000 1.255 439 Y CB -0.964 37.440 38.460 -0.094 0.000 0.991 439 Y HN 0.360 nan 8.280 nan 0.000 0.552 440 H N -0.602 118.403 119.070 -0.107 0.000 2.333 440 H HA -0.174 4.272 4.556 -0.184 0.000 0.302 440 H C 1.458 176.817 175.328 0.052 0.000 1.075 440 H CA 1.955 57.989 56.048 -0.023 0.000 1.348 440 H CB -0.201 29.536 29.762 -0.041 0.000 1.393 440 H HN 0.300 nan 8.280 nan 0.000 0.509 441 W N 1.266 122.515 121.300 -0.086 0.000 2.333 441 W HA -0.156 4.394 4.660 -0.185 0.000 0.316 441 W C 2.689 179.218 176.519 0.017 0.000 1.215 441 W CA 0.344 57.511 57.345 -0.297 0.000 1.278 441 W CB -1.296 27.814 29.460 -0.584 0.000 1.154 441 W HN 0.207 nan 8.180 nan 0.000 0.486 442 I N 0.281 121.054 120.570 0.338 0.000 2.127 442 I HA -0.313 3.747 4.170 -0.184 0.000 0.241 442 I C 2.138 178.354 176.117 0.166 0.000 1.075 442 I CA 1.835 63.312 61.300 0.295 0.000 1.334 442 I CB -0.671 37.419 38.000 0.149 0.000 1.040 442 I HN -0.120 nan 8.210 nan 0.000 0.405 443 D N 0.566 121.006 120.400 0.068 0.000 2.123 443 D HA -0.108 4.422 4.640 -0.184 0.000 0.200 443 D C 2.199 178.465 176.300 -0.057 0.000 0.976 443 D CA 1.128 55.120 54.000 -0.013 0.000 0.831 443 D CB -0.101 40.678 40.800 -0.034 0.000 0.974 443 D HN 0.239 nan 8.370 nan 0.000 0.469 444 K N 0.182 120.522 120.400 -0.101 0.000 2.242 444 K HA 0.134 4.344 4.320 -0.184 0.000 0.200 444 K C 2.057 178.742 176.600 0.143 0.000 1.050 444 K CA 0.320 56.571 56.287 -0.061 0.000 0.981 444 K CB 0.465 32.801 32.500 -0.273 0.000 0.795 444 K HN -0.044 nan 8.250 nan 0.000 0.477 445 S N 0.166 115.906 115.700 0.068 0.000 2.444 445 S HA 0.086 4.445 4.470 -0.184 0.000 0.223 445 S C 1.709 176.187 174.600 -0.202 0.000 1.054 445 S CA 0.451 58.606 58.200 -0.074 0.000 0.947 445 S CB -0.159 62.943 63.200 -0.164 0.000 0.850 445 S HN 0.080 nan 8.310 nan 0.000 0.527 446 F N 2.213 122.195 119.950 0.053 0.000 2.147 446 F HA 0.263 4.681 4.527 -0.183 0.000 0.291 446 F C 2.678 178.459 175.800 -0.032 0.000 1.093 446 F CA 0.547 58.548 58.000 0.002 0.000 1.263 446 F CB -1.133 37.872 39.000 0.009 0.000 1.036 446 F HN 0.151 nan 8.300 nan 0.000 0.481 447 A N 0.833 123.739 122.820 0.143 0.000 1.903 447 A HA -0.208 4.002 4.320 -0.184 0.000 0.219 447 A C -0.203 177.298 177.584 -0.138 0.000 1.191 447 A CA 2.212 54.235 52.037 -0.024 0.000 0.638 447 A CB -2.192 16.754 19.000 -0.089 0.000 0.823 447 A HN 0.262 nan 8.150 nan 0.000 0.451 448 P HA -0.067 nan 4.420 nan 0.000 0.222 448 P C 0.994 178.362 177.300 0.114 0.000 1.147 448 P CA 0.772 63.754 63.100 -0.197 0.000 0.790 448 P CB -0.123 31.565 31.700 -0.020 0.000 0.780 449 L N -1.948 119.327 121.223 0.087 0.000 2.591 449 L HA 0.086 4.316 4.340 -0.184 0.000 0.228 449 L C 0.682 177.510 176.870 -0.069 0.000 1.133 449 L CA 0.039 54.896 54.840 0.029 0.000 0.880 449 L CB -0.399 41.653 42.059 -0.011 0.000 1.033 449 L HN -0.051 nan 8.230 nan 0.000 0.450 450 L N 0.633 121.819 121.223 -0.061 0.000 2.265 450 L HA 0.410 4.640 4.340 -0.184 0.000 0.289 450 L C -0.750 176.018 176.870 -0.170 0.000 1.033 450 L CA -0.372 54.394 54.840 -0.124 0.000 0.814 450 L CB 1.835 43.844 42.059 -0.083 0.000 1.203 450 L HN -0.248 nan 8.230 nan 0.000 0.423 451 V N 3.547 123.303 119.914 -0.263 0.000 2.443 451 V HA 0.307 4.317 4.120 -0.184 0.000 0.293 451 V C -0.014 175.986 176.094 -0.157 0.000 1.021 451 V CA -0.792 61.352 62.300 -0.261 0.000 0.848 451 V CB 1.407 33.028 31.823 -0.337 0.000 0.998 451 V HN 0.862 nan 8.190 nan 0.000 0.424 452 N N 4.066 122.722 118.700 -0.074 0.000 2.727 452 N HA -0.219 4.410 4.740 -0.184 0.000 0.249 452 N C 1.207 176.780 175.510 0.104 0.000 1.048 452 N CA 1.531 54.617 53.050 0.060 0.000 0.714 452 N CB -0.928 37.655 38.487 0.161 0.000 0.959 452 N HN 1.561 nan 8.380 nan 0.000 0.544 453 G N -0.661 108.141 108.800 0.003 0.000 2.179 453 G HA2 -0.346 3.504 3.960 -0.184 0.000 0.260 453 G HA3 -0.346 3.504 3.960 -0.184 0.000 0.260 453 G C -0.181 174.588 174.900 -0.219 0.000 0.977 453 G CA 0.718 45.836 45.100 0.029 0.000 0.641 453 G HN 0.684 nan 8.290 nan 0.000 0.533 454 E N -0.233 119.701 120.200 -0.444 0.000 2.179 454 E HA 0.610 4.850 4.350 -0.184 0.000 0.275 454 E C -0.443 175.947 176.600 -0.351 0.000 0.945 454 E CA -1.096 54.931 56.400 -0.621 0.000 0.792 454 E CB 0.884 30.192 29.700 -0.653 0.000 1.125 454 E HN 0.214 nan 8.360 nan 0.000 0.397 455 L N 5.850 126.926 121.223 -0.245 0.000 2.259 455 L HA 0.312 4.542 4.340 -0.184 0.000 0.288 455 L C -0.323 176.445 176.870 -0.169 0.000 1.051 455 L CA -0.027 54.714 54.840 -0.165 0.000 0.824 455 L CB 0.567 42.571 42.059 -0.092 0.000 1.206 455 L HN 0.762 nan 8.230 nan 0.000 0.429 456 M N 4.293 123.750 119.600 -0.237 0.000 2.323 456 M HA -0.111 4.259 4.480 -0.184 0.000 0.386 456 M C 0.780 176.946 176.300 -0.222 0.000 1.525 456 M CA 0.298 55.444 55.300 -0.257 0.000 0.914 456 M CB 0.082 32.530 32.600 -0.254 0.000 2.042 456 M HN 0.585 nan 8.290 nan 0.000 0.483 457 D N 3.328 123.587 120.400 -0.235 0.000 2.221 457 D HA -0.173 4.357 4.640 -0.184 0.000 0.204 457 D C 1.851 178.037 176.300 -0.189 0.000 0.982 457 D CA 1.464 55.393 54.000 -0.119 0.000 0.857 457 D CB -0.115 40.813 40.800 0.213 0.000 0.934 457 D HN 0.742 nan 8.370 nan 0.000 0.475 458 M N -0.156 119.222 119.600 -0.369 0.000 2.629 458 M HA -0.040 4.330 4.480 -0.184 0.000 0.257 458 M C 1.410 177.615 176.300 -0.159 0.000 1.071 458 M CA 1.339 56.520 55.300 -0.198 0.000 1.077 458 M CB -0.021 32.454 32.600 -0.208 0.000 1.423 458 M HN -0.081 nan 8.290 nan 0.000 0.508 459 S N -0.323 115.276 115.700 -0.169 0.000 2.559 459 S HA 0.270 4.630 4.470 -0.184 0.000 0.226 459 S C 1.325 175.873 174.600 -0.087 0.000 1.000 459 S CA -0.814 57.299 58.200 -0.144 0.000 0.948 459 S CB 0.040 63.151 63.200 -0.149 0.000 0.870 459 S HN 0.656 nan 8.310 nan 0.000 0.497 460 R N 1.373 121.815 120.500 -0.097 0.000 2.393 460 R HA 0.361 4.591 4.340 -0.184 0.000 0.244 460 R C 1.634 177.927 176.300 -0.012 0.000 0.920 460 R CA 0.263 56.356 56.100 -0.013 0.000 1.076 460 R CB -0.229 30.042 30.300 -0.048 0.000 1.119 460 R HN 0.469 nan 8.270 nan 0.000 0.524 461 G N 3.254 111.882 108.800 -0.287 0.000 2.634 461 G HA2 -0.452 3.398 3.960 -0.184 0.000 0.309 461 G HA3 -0.452 3.398 3.960 -0.184 0.000 0.309 461 G C 0.745 175.553 174.900 -0.152 0.000 1.265 461 G CA 0.834 45.677 45.100 -0.428 0.000 0.998 461 G HN 0.518 nan 8.290 nan 0.000 0.551 462 R N 0.241 120.751 120.500 0.017 0.000 2.307 462 R HA 0.261 4.491 4.340 -0.184 0.000 0.199 462 R C 2.277 178.544 176.300 -0.055 0.000 1.000 462 R CA 1.676 57.768 56.100 -0.013 0.000 1.023 462 R CB -0.319 30.019 30.300 0.064 0.000 0.908 462 R HN 0.308 nan 8.270 nan 0.000 0.473 463 S N 1.957 117.634 115.700 -0.038 0.000 2.442 463 S HA -0.070 4.290 4.470 -0.184 0.000 0.236 463 S C 1.888 176.421 174.600 -0.112 0.000 1.007 463 S CA 1.294 59.443 58.200 -0.085 0.000 0.965 463 S CB -0.332 62.822 63.200 -0.078 0.000 0.773 463 S HN 0.600 nan 8.310 nan 0.000 0.504 464 I N 0.864 121.309 120.570 -0.208 0.000 2.567 464 I HA -0.079 3.981 4.170 -0.184 0.000 0.257 464 I C 1.815 177.829 176.117 -0.172 0.000 1.184 464 I CA 1.390 62.472 61.300 -0.362 0.000 1.451 464 I CB -0.541 36.878 38.000 -0.967 0.000 1.089 464 I HN 0.236 nan 8.210 nan 0.000 0.441 465 S N 0.450 116.110 115.700 -0.067 0.000 2.631 465 S HA 0.222 4.582 4.470 -0.184 0.000 0.217 465 S C 0.764 175.535 174.600 0.285 0.000 0.958 465 S CA -0.579 57.727 58.200 0.178 0.000 0.920 465 S CB -0.309 62.914 63.200 0.038 0.000 0.776 465 S HN 0.478 nan 8.310 nan 0.000 0.517 466 R N 0.770 121.303 120.500 0.055 0.000 2.229 466 R HA 0.587 4.817 4.340 -0.184 0.000 0.328 466 R C 1.190 177.155 176.300 -0.558 0.000 1.009 466 R CA 0.187 56.181 56.100 -0.177 0.000 0.864 466 R CB 0.999 31.198 30.300 -0.168 0.000 1.085 466 R HN 0.282 nan 8.270 nan 0.000 0.453 467 A N 3.251 125.405 122.820 -1.110 0.000 1.972 467 A HA -0.203 4.007 4.320 -0.184 0.000 0.219 467 A C 1.511 178.665 177.584 -0.717 0.000 1.169 467 A CA 1.620 52.611 52.037 -1.744 0.000 0.635 467 A CB -0.312 17.603 19.000 -1.809 0.000 0.810 467 A HN 0.833 nan 8.150 nan 0.000 0.446 468 N N -0.620 117.819 118.700 -0.434 0.000 2.383 468 N HA 0.033 4.663 4.740 -0.184 0.000 0.192 468 N C -0.230 175.183 175.510 -0.161 0.000 1.141 468 N CA 0.868 53.779 53.050 -0.231 0.000 0.851 468 N CB -0.030 38.350 38.487 -0.179 0.000 0.976 468 N HN 0.152 nan 8.380 nan 0.000 0.465 469 S N 0.083 115.681 115.700 -0.170 0.000 2.474 469 S HA 0.204 4.564 4.470 -0.184 0.000 0.224 469 S C -0.266 174.316 174.600 -0.031 0.000 1.209 469 S CA -0.725 57.412 58.200 -0.105 0.000 1.212 469 S CB 0.623 63.752 63.200 -0.117 0.000 1.137 469 S HN 0.244 nan 8.310 nan 0.000 0.446 470 E N 0.737 120.951 120.200 0.023 0.000 2.392 470 E HA 0.276 4.516 4.350 -0.184 0.000 0.256 470 E C 1.579 178.241 176.600 0.103 0.000 1.145 470 E CA -0.062 56.440 56.400 0.171 0.000 0.929 470 E CB 0.413 30.278 29.700 0.275 0.000 0.998 470 E HN 0.389 nan 8.360 nan 0.000 0.442 471 G N 1.506 110.409 108.800 0.171 0.000 2.679 471 G HA2 -0.346 3.503 3.960 -0.184 0.000 0.222 471 G HA3 -0.346 3.503 3.960 -0.184 0.000 0.222 471 G C 1.125 175.983 174.900 -0.069 0.000 1.164 471 G CA 1.148 46.281 45.100 0.055 0.000 0.769 471 G HN 0.636 nan 8.290 nan 0.000 0.610 472 H N -0.365 118.670 119.070 -0.058 0.000 2.423 472 H HA 0.002 4.448 4.556 -0.184 0.000 0.297 472 H C 2.837 177.868 175.328 -0.495 0.000 1.075 472 H CA 1.251 57.183 56.048 -0.193 0.000 1.342 472 H CB -0.027 29.668 29.762 -0.113 0.000 1.395 472 H HN 0.291 nan 8.280 nan 0.000 0.530 473 V N 1.010 120.651 119.914 -0.455 0.000 2.323 473 V HA -0.183 3.827 4.120 -0.184 0.000 0.244 473 V C 2.856 178.852 176.094 -0.163 0.000 1.041 473 V CA 1.418 63.465 62.300 -0.422 0.000 1.025 473 V CB -0.948 30.718 31.823 -0.262 0.000 0.656 473 V HN 0.420 nan 8.190 nan 0.000 0.451 474 A N 0.227 122.975 122.820 -0.119 0.000 1.940 474 A HA -0.156 4.054 4.320 -0.184 0.000 0.219 474 A C 2.417 179.954 177.584 -0.079 0.000 1.176 474 A CA 2.135 54.120 52.037 -0.086 0.000 0.631 474 A CB -0.797 18.163 19.000 -0.066 0.000 0.814 474 A HN 0.587 nan 8.150 nan 0.000 0.446 475 A N -0.562 122.205 122.820 -0.089 0.000 1.940 475 A HA -0.037 4.173 4.320 -0.184 0.000 0.219 475 A C 2.145 179.695 177.584 -0.058 0.000 1.176 475 A CA 1.817 53.808 52.037 -0.077 0.000 0.631 475 A CB -0.856 18.086 19.000 -0.097 0.000 0.814 475 A HN 0.450 nan 8.150 nan 0.000 0.446 476 V N -0.058 119.839 119.914 -0.029 0.000 2.626 476 V HA -0.223 3.787 4.120 -0.184 0.000 0.252 476 V C 2.293 178.361 176.094 -0.043 0.000 1.067 476 V CA 1.934 64.231 62.300 -0.005 0.000 1.081 476 V CB -0.754 31.119 31.823 0.084 0.000 0.686 476 V HN 0.612 nan 8.190 nan 0.000 0.468 477 E N -0.062 120.102 120.200 -0.061 0.000 2.077 477 E HA -0.181 4.059 4.350 -0.184 0.000 0.193 477 E C 2.276 178.803 176.600 -0.121 0.000 0.989 477 E CA 1.574 57.925 56.400 -0.081 0.000 0.800 477 E CB -0.095 29.552 29.700 -0.088 0.000 0.746 477 E HN 0.468 nan 8.360 nan 0.000 0.452 478 V N 1.248 121.070 119.914 -0.152 0.000 2.283 478 V HA -0.231 3.778 4.120 -0.184 0.000 0.243 478 V C 2.346 178.309 176.094 -0.218 0.000 1.039 478 V CA 1.282 63.419 62.300 -0.271 0.000 1.016 478 V CB -0.385 31.273 31.823 -0.274 0.000 0.650 478 V HN 0.256 nan 8.190 nan 0.000 0.449 479 L N 0.573 121.714 121.223 -0.136 0.000 2.042 479 L HA -0.230 4.000 4.340 -0.184 0.000 0.210 479 L C 2.844 179.678 176.870 -0.060 0.000 1.076 479 L CA 2.256 57.036 54.840 -0.101 0.000 0.749 479 L CB -0.756 41.254 42.059 -0.082 0.000 0.893 479 L HN 0.448 nan 8.230 nan 0.000 0.432 480 R N 0.109 120.579 120.500 -0.050 0.000 2.148 480 R HA -0.069 4.160 4.340 -0.184 0.000 0.227 480 R C 2.144 178.434 176.300 -0.017 0.000 1.103 480 R CA 1.324 57.417 56.100 -0.011 0.000 0.983 480 R CB -0.962 29.319 30.300 -0.032 0.000 0.874 480 R HN 0.290 nan 8.270 nan 0.000 0.451 481 G N 1.866 110.626 108.800 -0.066 0.000 2.394 481 G HA2 -0.130 3.720 3.960 -0.184 0.000 0.214 481 G HA3 -0.130 3.720 3.960 -0.184 0.000 0.214 481 G C 1.537 176.408 174.900 -0.049 0.000 1.176 481 G CA 0.586 45.645 45.100 -0.069 0.000 0.786 481 G HN 0.200 nan 8.290 nan 0.000 0.533 482 I N -0.238 120.286 120.570 -0.077 0.000 2.208 482 I HA -0.214 3.846 4.170 -0.184 0.000 0.245 482 I C 2.461 178.614 176.117 0.061 0.000 1.097 482 I CA 1.371 62.648 61.300 -0.037 0.000 1.363 482 I CB -0.375 37.585 38.000 -0.066 0.000 1.051 482 I HN 0.290 nan 8.210 nan 0.000 0.413 483 H N 0.877 119.913 119.070 -0.057 0.000 2.353 483 H HA -0.129 4.317 4.556 -0.183 0.000 0.300 483 H C 2.521 177.832 175.328 -0.028 0.000 1.090 483 H CA 1.149 57.172 56.048 -0.041 0.000 1.327 483 H CB 0.233 29.961 29.762 -0.056 0.000 1.383 483 H HN 0.173 nan 8.280 nan 0.000 0.508 484 R N 0.090 120.602 120.500 0.020 0.000 2.096 484 R HA -0.123 4.107 4.340 -0.184 0.000 0.235 484 R C 2.433 178.733 176.300 -0.000 0.000 1.127 484 R CA 1.485 57.558 56.100 -0.044 0.000 0.968 484 R CB -0.063 30.222 30.300 -0.025 0.000 0.861 484 R HN 0.395 nan 8.270 nan 0.000 0.440 485 I N 0.165 120.751 120.570 0.027 0.000 2.252 485 I HA -0.236 3.824 4.170 -0.184 0.000 0.245 485 I C 2.533 178.700 176.117 0.083 0.000 1.102 485 I CA 1.074 62.395 61.300 0.034 0.000 1.385 485 I CB -0.340 37.654 38.000 -0.011 0.000 1.064 485 I HN 0.200 nan 8.210 nan 0.000 0.414 486 A N 0.435 123.320 122.820 0.108 0.000 1.902 486 A HA -0.308 3.902 4.320 -0.184 0.000 0.217 486 A C 1.993 179.626 177.584 0.082 0.000 1.181 486 A CA 2.348 54.462 52.037 0.128 0.000 0.623 486 A CB -0.734 18.366 19.000 0.167 0.000 0.818 486 A HN 0.451 nan 8.150 nan 0.000 0.443 487 D N -1.038 119.384 120.400 0.036 0.000 2.178 487 D HA -0.158 4.372 4.640 -0.184 0.000 0.201 487 D C 1.827 178.130 176.300 0.005 0.000 0.980 487 D CA 1.482 55.472 54.000 -0.018 0.000 0.842 487 D CB -0.192 40.541 40.800 -0.112 0.000 0.948 487 D HN 0.460 nan 8.370 nan 0.000 0.472 488 M N -0.401 119.213 119.600 0.025 0.000 2.419 488 M HA 0.020 4.390 4.480 -0.184 0.000 0.264 488 M C 0.391 176.722 176.300 0.051 0.000 1.082 488 M CA 0.382 55.703 55.300 0.036 0.000 1.119 488 M CB 0.198 32.822 32.600 0.041 0.000 1.398 488 M HN -0.131 nan 8.290 nan 0.000 0.453 489 S N 0.495 116.237 115.700 0.071 0.000 2.607 489 S HA 0.449 4.809 4.470 -0.184 0.000 0.272 489 S C -0.491 174.126 174.600 0.029 0.000 1.166 489 S CA -0.780 57.462 58.200 0.071 0.000 1.021 489 S CB 0.966 64.231 63.200 0.110 0.000 1.113 489 S HN 0.463 nan 8.310 nan 0.000 0.531 490 E N -1.807 118.395 120.200 0.004 0.000 2.429 490 E HA 0.625 4.865 4.350 -0.184 0.000 0.280 490 E C -0.075 176.508 176.600 -0.028 0.000 1.068 490 E CA -0.629 55.767 56.400 -0.007 0.000 0.837 490 E CB -0.151 29.545 29.700 -0.007 0.000 1.357 490 E HN 0.933 nan 8.360 nan 0.000 0.455 491 G N 1.132 109.917 108.800 -0.024 0.000 2.562 491 G HA2 -0.387 3.463 3.960 -0.184 0.000 0.250 491 G HA3 -0.387 3.463 3.960 -0.184 0.000 0.250 491 G C 0.924 175.801 174.900 -0.039 0.000 1.269 491 G CA 1.088 46.168 45.100 -0.033 0.000 0.919 491 G HN 1.071 nan 8.290 nan 0.000 0.574 492 E N -0.894 119.276 120.200 -0.051 0.000 2.085 492 E HA -0.086 4.154 4.350 -0.184 0.000 0.194 492 E C 2.377 178.936 176.600 -0.068 0.000 0.994 492 E CA 3.014 59.383 56.400 -0.052 0.000 0.801 492 E CB -0.814 28.852 29.700 -0.057 0.000 0.743 492 E HN 0.603 nan 8.360 nan 0.000 0.453 493 T N 0.533 115.020 114.554 -0.112 0.000 2.665 493 T HA -0.241 3.999 4.350 -0.184 0.000 0.268 493 T C 1.657 176.319 174.700 -0.063 0.000 1.035 493 T CA 1.876 63.879 62.100 -0.161 0.000 1.151 493 T CB -0.345 68.334 68.868 -0.315 0.000 0.862 493 T HN 0.309 nan 8.240 nan 0.000 0.438 494 K N 0.357 120.740 120.400 -0.029 0.000 2.026 494 K HA -0.150 4.060 4.320 -0.184 0.000 0.208 494 K C 2.517 179.129 176.600 0.020 0.000 1.048 494 K CA 1.170 57.469 56.287 0.020 0.000 0.929 494 K CB -0.096 32.415 32.500 0.018 0.000 0.713 494 K HN 0.177 nan 8.250 nan 0.000 0.439 495 Q N 0.801 120.601 119.800 -0.000 0.000 2.030 495 Q HA -0.220 4.010 4.340 -0.184 0.000 0.204 495 Q C 2.263 178.260 176.000 -0.004 0.000 0.986 495 Q CA 2.045 57.848 55.803 -0.000 0.000 0.843 495 Q CB -0.300 28.433 28.738 -0.009 0.000 0.904 495 Q HN 0.467 nan 8.270 nan 0.000 0.420 496 R N 0.164 120.655 120.500 -0.015 0.000 2.081 496 R HA -0.089 4.141 4.340 -0.184 0.000 0.235 496 R C 2.303 178.600 176.300 -0.004 0.000 1.131 496 R CA 1.159 57.250 56.100 -0.015 0.000 0.960 496 R CB -0.533 29.750 30.300 -0.028 0.000 0.856 496 R HN 0.210 nan 8.270 nan 0.000 0.436 497 L N 0.732 121.964 121.223 0.014 0.000 2.093 497 L HA -0.141 4.089 4.340 -0.184 0.000 0.208 497 L C 2.801 179.673 176.870 0.003 0.000 1.085 497 L CA 1.534 56.394 54.840 0.033 0.000 0.755 497 L CB -0.476 41.636 42.059 0.089 0.000 0.904 497 L HN 0.385 nan 8.230 nan 0.000 0.435 498 Q N -0.678 119.129 119.800 0.010 0.000 2.050 498 Q HA -0.189 4.041 4.340 -0.184 0.000 0.202 498 Q C 2.424 178.387 176.000 -0.063 0.000 0.980 498 Q CA 1.830 57.619 55.803 -0.023 0.000 0.840 498 Q CB -0.089 28.663 28.738 0.023 0.000 0.898 498 Q HN 0.381 nan 8.270 nan 0.000 0.424 499 S N 0.801 116.482 115.700 -0.033 0.000 2.382 499 S HA -0.132 4.228 4.470 -0.184 0.000 0.228 499 S C 1.772 176.347 174.600 -0.042 0.000 1.027 499 S CA 0.786 58.967 58.200 -0.032 0.000 0.991 499 S CB -0.211 62.979 63.200 -0.017 0.000 0.823 499 S HN 0.225 nan 8.310 nan 0.000 0.469 500 L N 1.734 122.932 121.223 -0.041 0.000 1.994 500 L HA -0.026 4.203 4.340 -0.184 0.000 0.208 500 L C 2.192 179.018 176.870 -0.072 0.000 1.071 500 L CA 1.689 56.502 54.840 -0.046 0.000 0.745 500 L CB -0.857 41.183 42.059 -0.032 0.000 0.892 500 L HN 0.127 nan 8.230 nan 0.000 0.431 501 V N -0.086 119.763 119.914 -0.108 0.000 2.295 501 V HA -0.307 3.703 4.120 -0.184 0.000 0.246 501 V C 2.651 178.649 176.094 -0.160 0.000 1.049 501 V CA 2.104 64.305 62.300 -0.165 0.000 1.024 501 V CB -0.730 30.911 31.823 -0.303 0.000 0.648 501 V HN 0.511 nan 8.190 nan 0.000 0.447 502 K N -0.365 119.942 120.400 -0.155 0.000 2.009 502 K HA -0.255 3.954 4.320 -0.184 0.000 0.210 502 K C 2.374 178.936 176.600 -0.063 0.000 1.049 502 K CA 2.196 58.417 56.287 -0.110 0.000 0.929 502 K CB -0.461 31.991 32.500 -0.079 0.000 0.714 502 K HN 0.464 nan 8.250 nan 0.000 0.440 503 T N 0.639 115.166 114.554 -0.046 0.000 2.788 503 T HA -0.068 4.172 4.350 -0.184 0.000 0.268 503 T C 1.843 176.530 174.700 -0.022 0.000 1.044 503 T CA 1.178 63.264 62.100 -0.023 0.000 1.139 503 T CB -0.107 68.753 68.868 -0.013 0.000 0.867 503 T HN 0.215 nan 8.240 nan 0.000 0.454 504 I N 0.429 120.974 120.570 -0.041 0.000 2.163 504 I HA -0.125 3.935 4.170 -0.184 0.000 0.240 504 I C 2.505 178.615 176.117 -0.011 0.000 1.081 504 I CA 0.972 62.250 61.300 -0.037 0.000 1.353 504 I CB -0.352 37.614 38.000 -0.056 0.000 1.054 504 I HN 0.116 nan 8.210 nan 0.000 0.407 505 V N 0.447 120.342 119.914 -0.032 0.000 2.332 505 V HA -0.315 3.695 4.120 -0.184 0.000 0.248 505 V C 2.316 178.416 176.094 0.010 0.000 1.055 505 V CA 1.840 64.129 62.300 -0.019 0.000 1.038 505 V CB -0.717 31.057 31.823 -0.081 0.000 0.651 505 V HN 0.494 nan 8.190 nan 0.000 0.450 506 Q N 0.027 119.828 119.800 0.002 0.000 2.369 506 Q HA -0.105 4.125 4.340 -0.184 0.000 0.206 506 Q C 2.263 178.289 176.000 0.045 0.000 0.963 506 Q CA 1.437 57.253 55.803 0.022 0.000 0.894 506 Q CB -0.134 28.613 28.738 0.014 0.000 0.965 506 Q HN 0.807 nan 8.270 nan 0.000 0.475 507 S N -0.322 115.408 115.700 0.050 0.000 2.558 507 S HA -0.034 4.326 4.470 -0.184 0.000 0.217 507 S C 0.486 175.156 174.600 0.115 0.000 0.975 507 S CA -0.059 58.185 58.200 0.073 0.000 0.912 507 S CB 0.249 63.482 63.200 0.054 0.000 0.776 507 S HN 0.069 nan 8.310 nan 0.000 0.526 508 D N 2.538 123.015 120.400 0.129 0.000 2.411 508 D HA 0.305 4.835 4.640 -0.184 0.000 0.225 508 D C 0.868 177.262 176.300 0.158 0.000 1.156 508 D CA -0.041 54.081 54.000 0.204 0.000 0.874 508 D CB 1.302 42.260 40.800 0.263 0.000 1.034 508 D HN 0.352 nan 8.370 nan 0.000 0.502 509 S N 2.723 118.521 115.700 0.164 0.000 2.548 509 S HA -0.075 4.285 4.470 -0.184 0.000 0.215 509 S C 1.517 176.195 174.600 0.131 0.000 0.976 509 S CA -0.209 58.063 58.200 0.121 0.000 0.908 509 S CB -0.165 63.103 63.200 0.113 0.000 0.781 509 S HN 0.573 nan 8.310 nan 0.000 0.519 510 Y N 1.171 121.473 120.300 0.003 0.000 2.353 510 Y HA 0.383 4.823 4.550 -0.183 0.000 0.294 510 Y C 0.341 176.220 175.900 -0.034 0.000 1.135 510 Y CA -0.290 57.773 58.100 -0.061 0.000 1.176 510 Y CB -0.011 38.340 38.460 -0.181 0.000 1.124 510 Y HN 0.275 nan 8.280 nan 0.000 0.537 511 Y N 2.088 122.196 120.300 -0.320 0.000 2.342 511 Y HA 0.323 4.762 4.550 -0.184 0.000 0.334 511 Y C -0.764 175.070 175.900 -0.110 0.000 1.067 511 Y CA -1.744 56.167 58.100 -0.315 0.000 1.128 511 Y CB 0.693 39.087 38.460 -0.110 0.000 1.200 511 Y HN 0.087 nan 8.280 nan 0.000 0.464 512 D N 5.168 125.133 120.400 -0.726 0.000 2.393 512 D HA 0.011 4.541 4.640 -0.184 0.000 0.232 512 D C 0.998 176.938 176.300 -0.599 0.000 1.192 512 D CA 0.253 53.970 54.000 -0.471 0.000 0.882 512 D CB 1.131 41.731 40.800 -0.333 0.000 1.038 512 D HN 0.583 nan 8.370 nan 0.000 0.499 513 V N 4.930 124.671 119.914 -0.288 0.000 2.428 513 V HA -0.294 3.716 4.120 -0.184 0.000 0.255 513 V C 1.624 177.554 176.094 -0.274 0.000 1.080 513 V CA 1.801 63.970 62.300 -0.218 0.000 1.083 513 V CB -0.663 30.992 31.823 -0.280 0.000 0.665 513 V HN 0.553 nan 8.190 nan 0.000 0.461 514 F N 0.358 120.235 119.950 -0.121 0.000 2.451 514 F HA -0.014 4.403 4.527 -0.184 0.000 0.299 514 F C 2.222 177.971 175.800 -0.084 0.000 1.101 514 F CA 1.198 59.154 58.000 -0.075 0.000 1.436 514 F CB -0.410 38.552 39.000 -0.064 0.000 1.074 514 F HN 0.162 nan 8.300 nan 0.000 0.553 515 K N -0.417 119.955 120.400 -0.047 0.000 2.442 515 K HA -0.126 4.084 4.320 -0.184 0.000 0.198 515 K C 0.702 177.353 176.600 0.085 0.000 1.042 515 K CA 0.854 57.119 56.287 -0.037 0.000 0.958 515 K CB -0.185 32.184 32.500 -0.218 0.000 0.766 515 K HN 0.090 nan 8.250 nan 0.000 0.474 516 N N 0.449 119.214 118.700 0.108 0.000 2.451 516 N HA 0.150 4.780 4.740 -0.184 0.000 0.271 516 N C -1.394 174.142 175.510 0.044 0.000 1.410 516 N CA -0.065 53.050 53.050 0.108 0.000 0.884 516 N CB 0.539 39.132 38.487 0.176 0.000 1.332 516 N HN -0.048 nan 8.380 nan 0.000 0.498 517 L N 1.519 122.766 121.223 0.041 0.000 2.313 517 L HA 0.410 4.640 4.340 -0.184 0.000 0.273 517 L C 0.422 177.307 176.870 0.025 0.000 1.028 517 L CA -0.527 54.328 54.840 0.024 0.000 0.871 517 L CB 1.128 43.216 42.059 0.047 0.000 1.242 517 L HN -0.151 nan 8.230 nan 0.000 0.434 518 K N 1.477 121.860 120.400 -0.027 0.000 2.520 518 K HA 0.190 4.399 4.320 -0.184 0.000 0.205 518 K C 0.386 176.893 176.600 -0.155 0.000 1.035 518 K CA -0.026 56.218 56.287 -0.072 0.000 1.188 518 K CB -0.006 32.450 32.500 -0.074 0.000 0.894 518 K HN 0.602 nan 8.250 nan 0.000 0.497 519 T N -3.997 110.462 114.554 -0.159 0.000 2.868 519 T HA 0.348 4.588 4.350 -0.184 0.000 0.306 519 T C 0.494 175.092 174.700 -0.169 0.000 1.224 519 T CA -0.740 61.198 62.100 -0.269 0.000 1.012 519 T CB 0.663 69.419 68.868 -0.186 0.000 1.221 519 T HN -0.078 nan 8.240 nan 0.000 0.499 520 Y N 0.716 121.077 120.300 0.102 0.000 2.242 520 Y HA 0.117 4.555 4.550 -0.187 0.000 0.291 520 Y C 2.566 178.491 175.900 0.043 0.000 1.137 520 Y CA 1.007 59.189 58.100 0.137 0.000 1.181 520 Y CB -0.568 38.042 38.460 0.251 0.000 0.989 520 Y HN 0.585 nan 8.280 nan 0.000 0.527 521 K N 0.697 121.148 120.400 0.086 0.000 2.057 521 K HA -0.135 4.075 4.320 -0.184 0.000 0.207 521 K C 1.469 177.981 176.600 -0.146 0.000 1.049 521 K CA 1.686 57.831 56.287 -0.236 0.000 0.931 521 K CB -0.478 31.844 32.500 -0.297 0.000 0.714 521 K HN 0.176 nan 8.250 nan 0.000 0.440 522 D N 0.003 120.364 120.400 -0.067 0.000 2.117 522 D HA -0.115 4.415 4.640 -0.184 0.000 0.197 522 D C 1.997 178.322 176.300 0.041 0.000 0.987 522 D CA 1.161 55.135 54.000 -0.043 0.000 0.829 522 D CB -0.049 40.730 40.800 -0.035 0.000 0.961 522 D HN 0.236 nan 8.370 nan 0.000 0.460 523 I N 0.478 121.124 120.570 0.127 0.000 2.179 523 I HA -0.256 3.804 4.170 -0.184 0.000 0.242 523 I C 2.590 178.857 176.117 0.250 0.000 1.088 523 I CA 0.813 62.290 61.300 0.295 0.000 1.357 523 I CB -0.175 38.011 38.000 0.310 0.000 1.051 523 I HN -0.076 nan 8.210 nan 0.000 0.409 524 S N 0.878 116.646 115.700 0.112 0.000 2.353 524 S HA -0.189 4.171 4.470 -0.184 0.000 0.222 524 S C 2.117 176.727 174.600 0.018 0.000 1.035 524 S CA 1.468 59.691 58.200 0.037 0.000 1.025 524 S CB -0.413 62.748 63.200 -0.064 0.000 0.902 524 S HN 0.311 nan 8.310 nan 0.000 0.440 525 L N 0.377 121.562 121.223 -0.064 0.000 2.013 525 L HA -0.181 4.049 4.340 -0.184 0.000 0.212 525 L C 2.732 179.681 176.870 0.131 0.000 1.073 525 L CA 1.957 56.722 54.840 -0.124 0.000 0.753 525 L CB -0.458 41.357 42.059 -0.406 0.000 0.890 525 L HN 0.439 nan 8.230 nan 0.000 0.432 526 M N -0.430 119.291 119.600 0.202 0.000 2.117 526 M HA -0.231 4.139 4.480 -0.184 0.000 0.262 526 M C 2.177 178.603 176.300 0.210 0.000 1.065 526 M CA 1.806 57.239 55.300 0.221 0.000 1.114 526 M CB -0.337 32.245 32.600 -0.030 0.000 1.361 526 M HN 0.141 nan 8.290 nan 0.000 0.408 527 Q N -0.815 119.150 119.800 0.276 0.000 2.084 527 Q HA -0.148 4.082 4.340 -0.184 0.000 0.202 527 Q C 2.086 178.165 176.000 0.133 0.000 0.978 527 Q CA 2.163 58.112 55.803 0.244 0.000 0.844 527 Q CB -0.296 28.545 28.738 0.172 0.000 0.898 527 Q HN 0.768 nan 8.270 nan 0.000 0.426 528 S N 0.575 116.337 115.700 0.103 0.000 2.402 528 S HA -0.138 4.222 4.470 -0.184 0.000 0.229 528 S C 1.901 176.549 174.600 0.080 0.000 1.021 528 S CA 0.864 59.106 58.200 0.070 0.000 0.974 528 S CB -0.338 62.888 63.200 0.044 0.000 0.800 528 S HN 0.306 nan 8.310 nan 0.000 0.484 529 L N 1.388 122.683 121.223 0.120 0.000 2.027 529 L HA 0.167 4.397 4.340 -0.184 0.000 0.206 529 L C 2.297 179.189 176.870 0.037 0.000 1.074 529 L CA 1.537 56.431 54.840 0.089 0.000 0.745 529 L CB -0.559 41.548 42.059 0.080 0.000 0.898 529 L HN 0.314 nan 8.230 nan 0.000 0.433 530 L N -0.561 120.690 121.223 0.046 0.000 2.131 530 L HA -0.142 4.088 4.340 -0.184 0.000 0.210 530 L C 2.368 179.262 176.870 0.040 0.000 1.092 530 L CA 1.427 56.289 54.840 0.038 0.000 0.759 530 L CB -0.628 41.474 42.059 0.071 0.000 0.903 530 L HN 0.559 nan 8.230 nan 0.000 0.435 531 S N -2.751 112.977 115.700 0.047 0.000 2.556 531 S HA -0.010 4.349 4.470 -0.184 0.000 0.216 531 S C 0.649 175.265 174.600 0.026 0.000 0.970 531 S CA -0.441 57.779 58.200 0.034 0.000 0.912 531 S CB -0.154 63.066 63.200 0.033 0.000 0.790 531 S HN 0.234 nan 8.310 nan 0.000 0.504 532 D N 2.188 122.605 120.400 0.028 0.000 2.344 532 D HA 0.469 4.999 4.640 -0.184 0.000 0.253 532 D C 1.046 177.356 176.300 0.017 0.000 1.255 532 D CA 0.059 54.073 54.000 0.023 0.000 0.894 532 D CB 1.243 42.060 40.800 0.028 0.000 1.067 532 D HN 0.216 nan 8.370 nan 0.000 0.492 533 A N 3.235 126.063 122.820 0.013 0.000 2.172 533 A HA 0.056 4.265 4.320 -0.184 0.000 0.216 533 A C 1.942 179.531 177.584 0.009 0.000 1.154 533 A CA 1.130 53.173 52.037 0.011 0.000 0.701 533 A CB -0.211 18.795 19.000 0.009 0.000 0.789 533 A HN 0.610 nan 8.150 nan 0.000 0.465 534 G N -0.927 107.879 108.800 0.010 0.000 2.650 534 G HA2 0.259 4.109 3.960 -0.184 0.000 0.214 534 G HA3 0.259 4.109 3.960 -0.184 0.000 0.214 534 G C 0.354 175.258 174.900 0.007 0.000 1.136 534 G CA 0.607 45.712 45.100 0.008 0.000 0.789 534 G HN 0.262 nan 8.290 nan 0.000 0.536 535 V N 1.599 121.518 119.914 0.008 0.000 2.364 535 V HA 0.622 4.632 4.120 -0.184 0.000 0.272 535 V C 0.611 176.706 176.094 0.001 0.000 1.036 535 V CA -1.259 61.043 62.300 0.005 0.000 0.880 535 V CB 0.705 32.531 31.823 0.005 0.000 0.991 535 V HN 0.345 nan 8.190 nan 0.000 0.460 536 A N 3.916 126.736 122.820 -0.000 0.000 2.477 536 A HA 0.491 4.701 4.320 -0.184 0.000 0.246 536 A C 0.569 178.151 177.584 -0.002 0.000 1.078 536 A CA 0.101 52.139 52.037 0.001 0.000 0.770 536 A CB 0.493 19.494 19.000 0.002 0.000 1.011 536 A HN 0.862 nan 8.150 nan 0.000 0.494 537 S N 2.384 118.085 115.700 0.002 0.000 2.399 537 S HA 0.500 4.859 4.470 -0.184 0.000 0.215 537 S C -0.915 173.692 174.600 0.011 0.000 1.456 537 S CA -0.463 57.738 58.200 0.001 0.000 1.199 537 S CB -0.171 63.029 63.200 0.000 0.000 1.063 537 S HN 0.638 nan 8.310 nan 0.000 0.476 538 V N 5.936 125.858 119.914 0.013 0.000 2.513 538 V HA 0.517 4.527 4.120 -0.184 0.000 0.299 538 V C -2.173 173.941 176.094 0.033 0.000 1.035 538 V CA -2.082 60.232 62.300 0.024 0.000 0.889 538 V CB 1.560 33.396 31.823 0.023 0.000 0.988 538 V HN 0.617 nan 8.190 nan 0.000 0.440 539 P HA 0.056 nan 4.420 nan 0.000 0.263 539 P C -0.079 177.272 177.300 0.085 0.000 1.175 539 P CA 0.080 63.222 63.100 0.069 0.000 0.761 539 P CB 0.283 32.035 31.700 0.086 0.000 0.794 540 R N 1.406 121.957 120.500 0.085 0.000 2.640 540 R HA 0.112 4.342 4.340 -0.184 0.000 0.270 540 R C 0.868 177.300 176.300 0.220 0.000 1.024 540 R CA 0.354 56.521 56.100 0.111 0.000 1.085 540 R CB -0.114 30.213 30.300 0.044 0.000 0.963 540 R HN 0.428 nan 8.270 nan 0.000 0.426 541 T N 0.401 115.079 114.554 0.206 0.000 2.788 541 T HA 0.124 4.364 4.350 -0.184 0.000 0.280 541 T C 0.254 175.135 174.700 0.301 0.000 0.984 541 T CA -0.356 61.864 62.100 0.200 0.000 0.972 541 T CB 0.731 69.675 68.868 0.127 0.000 1.039 541 T HN 0.498 nan 8.240 nan 0.000 0.530 542 S N 1.510 117.292 115.700 0.137 0.000 2.579 542 S HA 0.465 4.825 4.470 -0.184 0.000 0.275 542 S C -1.053 173.628 174.600 0.136 0.000 1.345 542 S CA -0.114 58.094 58.200 0.014 0.000 1.031 542 S CB -0.138 62.990 63.200 -0.120 0.000 0.892 542 S HN 0.659 nan 8.310 nan 0.000 0.529 543 Y N -0.495 119.849 120.300 0.074 0.000 2.641 543 Y HA 0.711 5.150 4.550 -0.183 0.000 0.333 543 Y C -1.775 174.136 175.900 0.020 0.000 1.174 543 Y CA -1.428 56.695 58.100 0.039 0.000 1.057 543 Y CB 0.904 39.392 38.460 0.046 0.000 1.322 543 Y HN 0.502 nan 8.280 nan 0.000 0.457 544 L N 2.585 123.935 121.223 0.212 0.000 2.482 544 L HA 0.676 4.906 4.340 -0.184 0.000 0.269 544 L C -1.329 175.552 176.870 0.019 0.000 0.967 544 L CA -0.341 54.556 54.840 0.095 0.000 0.851 544 L CB 1.917 43.986 42.059 0.016 0.000 1.242 544 L HN 0.825 nan 8.230 nan 0.000 0.404 545 S N 3.361 119.012 115.700 -0.081 0.000 2.433 545 S HA 0.663 5.022 4.470 -0.184 0.000 0.310 545 S C 0.048 174.305 174.600 -0.570 0.000 1.097 545 S CA -0.461 57.477 58.200 -0.437 0.000 1.103 545 S CB 1.629 64.343 63.200 -0.810 0.000 0.992 545 S HN 0.652 nan 8.310 nan 0.000 0.469 546 A N 3.444 125.992 122.820 -0.453 0.000 2.736 546 A HA 0.531 4.741 4.320 -0.184 0.000 0.335 546 A C -0.495 176.902 177.584 -0.312 0.000 1.446 546 A CA -0.512 51.322 52.037 -0.339 0.000 1.028 546 A CB -0.668 18.170 19.000 -0.270 0.000 1.154 546 A HN 0.676 nan 8.150 nan 0.000 0.507 547 F N 2.037 121.942 119.950 -0.074 0.000 2.661 547 F HA 0.110 4.527 4.527 -0.183 0.000 0.356 547 F C 1.344 177.077 175.800 -0.111 0.000 1.244 547 F CA -0.600 57.355 58.000 -0.076 0.000 1.290 547 F CB -0.506 38.457 39.000 -0.062 0.000 1.677 547 F HN 0.538 nan 8.300 nan 0.000 0.649 548 N N 0.933 119.626 118.700 -0.012 0.000 2.289 548 N HA -0.137 4.493 4.740 -0.184 0.000 0.184 548 N C 1.741 177.227 175.510 -0.039 0.000 1.016 548 N CA 0.843 53.856 53.050 -0.061 0.000 0.872 548 N CB 0.144 38.522 38.487 -0.181 0.000 0.973 548 N HN 0.237 nan 8.380 nan 0.000 0.433 549 K N 0.828 121.177 120.400 -0.085 0.000 2.555 549 K HA 0.026 4.236 4.320 -0.184 0.000 0.193 549 K C 1.470 177.865 176.600 -0.342 0.000 1.032 549 K CA 0.346 56.463 56.287 -0.285 0.000 1.004 549 K CB -0.069 32.075 32.500 -0.593 0.000 0.804 549 K HN 0.491 nan 8.250 nan 0.000 0.496 550 M N -2.336 117.164 119.600 -0.167 0.000 2.414 550 M HA 0.261 4.631 4.480 -0.184 0.000 0.393 550 M C -1.130 175.153 176.300 -0.029 0.000 1.055 550 M CA -0.147 55.072 55.300 -0.135 0.000 0.937 550 M CB 0.717 33.209 32.600 -0.179 0.000 1.631 550 M HN -0.229 nan 8.290 nan 0.000 0.567 551 D N 2.279 122.680 120.400 0.001 0.000 2.708 551 D HA -0.112 4.418 4.640 -0.184 0.000 0.236 551 D C -0.736 175.589 176.300 0.043 0.000 1.146 551 D CA 1.077 55.096 54.000 0.032 0.000 0.662 551 D CB -0.486 40.353 40.800 0.066 0.000 1.059 551 D HN 0.541 nan 8.370 nan 0.000 0.428 552 K N -0.284 120.161 120.400 0.074 0.000 2.435 552 K HA 0.678 4.887 4.320 -0.184 0.000 0.251 552 K C 0.008 176.686 176.600 0.130 0.000 0.954 552 K CA -0.534 55.811 56.287 0.096 0.000 0.820 552 K CB 2.291 34.861 32.500 0.117 0.000 1.292 552 K HN -0.126 nan 8.250 nan 0.000 0.436 553 T N 0.500 115.088 114.554 0.056 0.000 2.921 553 T HA 0.592 4.832 4.350 -0.184 0.000 0.297 553 T C -1.278 173.447 174.700 0.042 0.000 1.013 553 T CA -0.682 61.415 62.100 -0.005 0.000 0.990 553 T CB 1.735 70.575 68.868 -0.046 0.000 1.023 553 T HN 0.610 nan 8.240 nan 0.000 0.447 554 A N 3.892 126.738 122.820 0.043 0.000 2.330 554 A HA 0.859 5.069 4.320 -0.184 0.000 0.313 554 A C -0.526 177.158 177.584 0.167 0.000 1.124 554 A CA -0.744 51.385 52.037 0.154 0.000 0.774 554 A CB 1.053 20.218 19.000 0.274 0.000 1.198 554 A HN 0.860 nan 8.150 nan 0.000 0.465 555 M N 3.066 122.788 119.600 0.203 0.000 2.465 555 M HA 0.696 5.066 4.480 -0.184 0.000 0.316 555 M C -2.237 174.037 176.300 -0.044 0.000 1.121 555 M CA -0.679 54.681 55.300 0.099 0.000 0.934 555 M CB 1.940 34.684 32.600 0.240 0.000 1.692 555 M HN 0.772 nan 8.290 nan 0.000 0.444 556 Y N 4.106 124.064 120.300 -0.569 0.000 2.396 556 Y HA 0.429 4.869 4.550 -0.183 0.000 0.332 556 Y C -1.553 173.981 175.900 -0.610 0.000 1.034 556 Y CA -0.918 56.767 58.100 -0.692 0.000 1.057 556 Y CB 1.338 39.120 38.460 -1.130 0.000 1.220 556 Y HN 0.756 nan 8.280 nan 0.000 0.440 557 N N 4.388 122.215 118.700 -1.454 0.000 2.469 557 N HA 0.380 5.010 4.740 -0.184 0.000 0.253 557 N C 0.078 174.861 175.510 -1.213 0.000 0.970 557 N CA 0.506 52.880 53.050 -1.127 0.000 0.940 557 N CB 1.884 39.696 38.487 -1.125 0.000 1.128 557 N HN 0.891 nan 8.380 nan 0.000 0.503 558 A N 3.322 125.695 122.820 -0.745 0.000 2.016 558 A HA -0.064 4.145 4.320 -0.184 0.000 0.217 558 A C 1.798 179.276 177.584 -0.176 0.000 1.162 558 A CA 0.907 52.748 52.037 -0.327 0.000 0.662 558 A CB -0.274 18.731 19.000 0.008 0.000 0.812 558 A HN 0.821 nan 8.150 nan 0.000 0.450 559 E N -0.217 119.873 120.200 -0.184 0.000 2.047 559 E HA -0.167 4.073 4.350 -0.184 0.000 0.191 559 E C 1.341 177.908 176.600 -0.054 0.000 0.987 559 E CA 1.031 57.379 56.400 -0.087 0.000 0.799 559 E CB 0.030 29.687 29.700 -0.071 0.000 0.752 559 E HN 0.280 nan 8.360 nan 0.000 0.449 560 K N -0.802 119.551 120.400 -0.078 0.000 2.352 560 K HA 0.099 4.309 4.320 -0.184 0.000 0.194 560 K C 0.796 177.444 176.600 0.078 0.000 1.038 560 K CA 0.787 57.106 56.287 0.054 0.000 1.023 560 K CB 0.883 33.510 32.500 0.212 0.000 0.840 560 K HN 0.282 nan 8.250 nan 0.000 0.519 561 G N 2.637 111.387 108.800 -0.084 0.000 2.289 561 G HA2 -0.244 3.606 3.960 -0.184 0.000 0.280 561 G HA3 -0.244 3.606 3.960 -0.184 0.000 0.280 561 G C -0.244 174.751 174.900 0.158 0.000 1.089 561 G CA 0.462 45.566 45.100 0.007 0.000 0.939 561 G HN 0.308 nan 8.290 nan 0.000 0.499 562 F N -1.195 118.725 119.950 -0.050 0.000 2.599 562 F HA 0.874 5.291 4.527 -0.184 0.000 0.311 562 F C 0.167 176.070 175.800 0.172 0.000 1.076 562 F CA -1.396 56.674 58.000 0.117 0.000 0.937 562 F CB 1.156 40.212 39.000 0.093 0.000 1.282 562 F HN 0.438 nan 8.300 nan 0.000 0.460 563 G N 1.142 110.308 108.800 0.610 0.000 2.473 563 G HA2 0.645 4.495 3.960 -0.184 0.000 0.321 563 G HA3 0.645 4.495 3.960 -0.184 0.000 0.321 563 G C -2.531 172.857 174.900 0.813 0.000 1.200 563 G CA -0.864 44.590 45.100 0.590 0.000 0.963 563 G HN 0.833 nan 8.290 nan 0.000 0.483 564 F N 0.800 121.040 119.950 0.484 0.000 2.561 564 F HA 0.694 5.111 4.527 -0.183 0.000 0.313 564 F C -0.004 176.022 175.800 0.377 0.000 1.126 564 F CA -0.824 57.455 58.000 0.465 0.000 0.918 564 F CB 2.229 41.478 39.000 0.415 0.000 1.199 564 F HN 0.725 nan 8.300 nan 0.000 0.444 565 G N 5.645 114.294 108.800 -0.252 0.000 2.530 565 G HA2 0.570 4.420 3.960 -0.184 0.000 0.316 565 G HA3 0.570 4.420 3.960 -0.184 0.000 0.316 565 G C -2.489 172.128 174.900 -0.472 0.000 1.298 565 G CA -0.686 44.290 45.100 -0.206 0.000 0.948 565 G HN 0.647 nan 8.290 nan 0.000 0.486 566 L N 2.310 123.312 121.223 -0.369 0.000 2.294 566 L HA 0.685 4.914 4.340 -0.184 0.000 0.283 566 L C 0.113 176.889 176.870 -0.157 0.000 1.015 566 L CA -0.676 53.940 54.840 -0.374 0.000 0.831 566 L CB 1.793 43.578 42.059 -0.457 0.000 1.217 566 L HN 0.377 nan 8.230 nan 0.000 0.420 567 S N 6.063 121.739 115.700 -0.039 0.000 2.420 567 S HA 0.782 5.142 4.470 -0.184 0.000 0.313 567 S C -0.478 174.182 174.600 0.099 0.000 1.079 567 S CA -0.516 57.729 58.200 0.074 0.000 1.104 567 S CB -0.115 63.217 63.200 0.221 0.000 0.969 567 S HN 0.587 nan 8.310 nan 0.000 0.471 568 L N 3.793 125.086 121.223 0.116 0.000 2.170 568 L HA 0.863 5.093 4.340 -0.184 0.000 0.247 568 L C -0.832 176.265 176.870 0.379 0.000 1.078 568 L CA -1.306 53.674 54.840 0.233 0.000 0.936 568 L CB 1.441 43.556 42.059 0.093 0.000 1.528 568 L HN 0.698 nan 8.230 nan 0.000 0.455 569 F N -1.162 118.874 119.950 0.143 0.000 2.741 569 F HA 0.785 5.202 4.527 -0.183 0.000 0.311 569 F C -0.689 175.200 175.800 0.147 0.000 1.149 569 F CA -0.511 57.564 58.000 0.125 0.000 0.930 569 F CB 1.132 40.218 39.000 0.144 0.000 1.312 569 F HN 0.577 nan 8.300 nan 0.000 0.450 570 S N -0.291 115.405 115.700 -0.007 0.000 3.121 570 S HA 0.446 4.806 4.470 -0.184 0.000 0.324 570 S C 0.331 174.940 174.600 0.015 0.000 1.192 570 S CA 0.009 58.139 58.200 -0.116 0.000 0.937 570 S CB 0.588 63.775 63.200 -0.022 0.000 1.336 570 S HN 1.454 nan 8.310 nan 0.000 0.664 571 S N 0.141 115.855 115.700 0.023 0.000 2.515 571 S HA 0.087 4.447 4.470 -0.184 0.000 0.231 571 S C 1.314 175.957 174.600 0.073 0.000 0.987 571 S CA 0.201 58.437 58.200 0.060 0.000 0.936 571 S CB -0.552 62.675 63.200 0.045 0.000 0.766 571 S HN 0.641 nan 8.310 nan 0.000 0.528 572 R N 1.308 121.847 120.500 0.066 0.000 2.290 572 R HA 0.186 4.416 4.340 -0.184 0.000 0.197 572 R C 0.198 176.535 176.300 0.061 0.000 0.913 572 R CA 0.836 56.968 56.100 0.053 0.000 1.040 572 R CB 0.386 30.704 30.300 0.031 0.000 0.992 572 R HN 0.617 nan 8.270 nan 0.000 0.500 573 T N -2.196 112.428 114.554 0.117 0.000 2.900 573 T HA 0.421 4.661 4.350 -0.184 0.000 0.303 573 T C -0.789 174.046 174.700 0.225 0.000 1.142 573 T CA -0.925 61.251 62.100 0.127 0.000 1.007 573 T CB 1.881 70.816 68.868 0.111 0.000 1.156 573 T HN -0.118 nan 8.240 nan 0.000 0.490 574 L N 2.913 124.197 121.223 0.102 0.000 2.371 574 L HA 0.352 4.582 4.340 -0.184 0.000 0.272 574 L C 1.489 178.301 176.870 -0.096 0.000 1.124 574 L CA -0.275 54.581 54.840 0.027 0.000 0.816 574 L CB 0.713 42.736 42.059 -0.059 0.000 1.129 574 L HN 0.888 nan 8.230 nan 0.000 0.448 575 N N 2.631 121.074 118.700 -0.430 0.000 2.080 575 N HA -0.116 4.514 4.740 -0.184 0.000 0.189 575 N C -0.447 174.960 175.510 -0.170 0.000 1.036 575 N CA 1.624 54.220 53.050 -0.757 0.000 0.846 575 N CB -0.460 37.182 38.487 -1.408 0.000 1.015 575 N HN 0.576 nan 8.380 nan 0.000 0.423 576 Y N -2.582 117.566 120.300 -0.252 0.000 2.571 576 Y HA 0.615 5.055 4.550 -0.184 0.000 0.341 576 Y C -1.242 174.586 175.900 -0.119 0.000 1.076 576 Y CA -1.698 56.294 58.100 -0.180 0.000 1.029 576 Y CB 0.982 39.339 38.460 -0.173 0.000 1.308 576 Y HN 0.050 nan 8.280 nan 0.000 0.461 577 E N 2.847 122.943 120.200 -0.172 0.000 2.133 577 E HA 0.207 4.447 4.350 -0.184 0.000 0.274 577 E C -1.697 174.887 176.600 -0.027 0.000 0.930 577 E CA -0.727 55.566 56.400 -0.179 0.000 0.770 577 E CB 0.726 30.405 29.700 -0.035 0.000 1.104 577 E HN 0.904 nan 8.360 nan 0.000 0.403 578 H N 6.805 125.750 119.070 -0.208 0.000 2.792 578 H HA 0.365 4.811 4.556 -0.184 0.000 0.298 578 H C -1.379 173.918 175.328 -0.052 0.000 1.042 578 H CA -0.734 55.276 56.048 -0.064 0.000 1.300 578 H CB 0.828 30.596 29.762 0.009 0.000 1.431 578 H HN 0.527 nan 8.280 nan 0.000 0.496 579 M N 4.822 124.370 119.600 -0.086 0.000 2.501 579 M HA 0.200 4.570 4.480 -0.184 0.000 0.293 579 M C -0.594 175.652 176.300 -0.091 0.000 1.192 579 M CA -0.471 54.743 55.300 -0.144 0.000 0.886 579 M CB 1.557 34.147 32.600 -0.017 0.000 1.710 579 M HN 0.794 nan 8.290 nan 0.000 0.457 580 N N 3.015 121.650 118.700 -0.108 0.000 2.708 580 N HA -0.197 4.433 4.740 -0.184 0.000 0.249 580 N C -0.766 174.730 175.510 -0.023 0.000 1.097 580 N CA 1.612 54.625 53.050 -0.062 0.000 0.710 580 N CB -1.239 37.207 38.487 -0.069 0.000 1.032 580 N HN 0.890 nan 8.380 nan 0.000 0.551 581 K N -2.367 118.032 120.400 -0.002 0.000 3.391 581 K HA -0.225 3.985 4.320 -0.184 0.000 0.307 581 K C -0.531 176.167 176.600 0.163 0.000 1.304 581 K CA 1.306 57.678 56.287 0.140 0.000 0.904 581 K CB -1.172 31.375 32.500 0.079 0.000 1.293 581 K HN 0.539 nan 8.250 nan 0.000 0.470 582 E N 1.079 121.376 120.200 0.161 0.000 2.191 582 E HA 0.265 4.504 4.350 -0.184 0.000 0.274 582 E C -0.025 176.659 176.600 0.140 0.000 0.948 582 E CA -1.036 55.425 56.400 0.102 0.000 0.802 582 E CB 1.077 30.794 29.700 0.029 0.000 1.137 582 E HN 0.186 nan 8.360 nan 0.000 0.397 583 N N 1.942 120.643 118.700 0.001 0.000 2.746 583 N HA -0.172 4.458 4.740 -0.184 0.000 0.250 583 N C -0.089 175.275 175.510 -0.243 0.000 1.055 583 N CA 0.480 53.468 53.050 -0.103 0.000 0.699 583 N CB -0.744 37.716 38.487 -0.045 0.000 0.919 583 N HN 0.481 nan 8.380 nan 0.000 0.548 584 K N 0.079 120.246 120.400 -0.388 0.000 2.209 584 K HA 0.033 4.243 4.320 -0.184 0.000 0.204 584 K C 0.927 177.004 176.600 -0.871 0.000 1.048 584 K CA 1.197 57.065 56.287 -0.700 0.000 0.940 584 K CB 0.121 32.361 32.500 -0.434 0.000 0.729 584 K HN 0.372 nan 8.250 nan 0.000 0.451 585 R N -0.540 119.365 120.500 -0.991 0.000 2.748 585 R HA 0.211 4.441 4.340 -0.184 0.000 0.395 585 R C 0.576 175.993 176.300 -1.472 0.000 1.128 585 R CA 0.088 55.101 56.100 -1.810 0.000 1.042 585 R CB 0.897 30.342 30.300 -1.426 0.000 1.392 585 R HN 0.071 nan 8.270 nan 0.000 0.582 586 G N 0.007 108.098 108.800 -1.181 0.000 3.314 586 G HA2 -0.042 3.807 3.960 -0.184 0.000 0.238 586 G HA3 -0.042 3.807 3.960 -0.184 0.000 0.238 586 G C 0.766 174.978 174.900 -1.146 0.000 1.184 586 G CA -0.420 44.195 45.100 -0.809 0.000 0.806 586 G HN 0.299 nan 8.290 nan 0.000 0.536 587 W N 0.728 121.166 121.300 -1.436 0.000 2.257 587 W HA -0.218 4.333 4.660 -0.183 0.000 0.325 587 W C 0.939 176.920 176.519 -0.897 0.000 1.296 587 W CA 0.986 57.395 57.345 -1.560 0.000 1.297 587 W CB -0.942 27.540 29.460 -1.630 0.000 1.131 587 W HN 0.409 nan 8.180 nan 0.000 0.492 588 Y N 0.135 120.405 120.300 -0.049 0.000 2.636 588 Y HA 0.128 4.568 4.550 -0.183 0.000 0.260 588 Y C 2.072 178.026 175.900 0.090 0.000 1.177 588 Y CA 0.387 58.539 58.100 0.087 0.000 1.209 588 Y CB -1.188 37.358 38.460 0.143 0.000 1.166 588 Y HN -0.115 nan 8.280 nan 0.000 0.531 589 T N -4.606 110.030 114.554 0.136 0.000 3.163 589 T HA -0.020 4.220 4.350 -0.184 0.000 0.260 589 T C 1.284 176.114 174.700 0.216 0.000 1.156 589 T CA 1.115 63.328 62.100 0.189 0.000 1.072 589 T CB -0.098 68.865 68.868 0.158 0.000 0.937 589 T HN 0.139 nan 8.240 nan 0.000 0.528 590 S N 0.494 116.330 115.700 0.226 0.000 2.900 590 S HA 0.204 4.563 4.470 -0.184 0.000 0.253 590 S C -0.152 174.749 174.600 0.500 0.000 1.029 590 S CA -0.454 57.919 58.200 0.290 0.000 1.096 590 S CB 0.336 63.643 63.200 0.179 0.000 1.067 590 S HN 0.322 nan 8.310 nan 0.000 0.610 591 D N 2.135 122.816 120.400 0.469 0.000 3.038 591 D HA 0.381 4.911 4.640 -0.184 0.000 0.243 591 D C 1.103 177.563 176.300 0.267 0.000 1.245 591 D CA 0.351 54.654 54.000 0.505 0.000 0.871 591 D CB -0.281 40.799 40.800 0.467 0.000 1.089 591 D HN 0.450 nan 8.370 nan 0.000 0.464 592 G N 1.307 110.316 108.800 0.349 0.000 2.171 592 G HA2 -0.314 3.535 3.960 -0.184 0.000 0.238 592 G HA3 -0.314 3.535 3.960 -0.184 0.000 0.238 592 G C 0.319 175.461 174.900 0.402 0.000 1.039 592 G CA 0.104 45.450 45.100 0.411 0.000 0.759 592 G HN 0.426 nan 8.290 nan 0.000 0.501 593 M N 0.472 120.236 119.600 0.273 0.000 2.233 593 M HA 0.682 5.052 4.480 -0.184 0.000 0.350 593 M C 0.358 176.778 176.300 0.200 0.000 1.176 593 M CA -0.689 54.743 55.300 0.219 0.000 1.150 593 M CB 0.270 32.948 32.600 0.130 0.000 1.530 593 M HN 0.617 nan 8.290 nan 0.000 0.459 594 F N 3.246 123.240 119.950 0.073 0.000 2.561 594 F HA 0.734 5.151 4.527 -0.183 0.000 0.321 594 F C -2.294 173.432 175.800 -0.123 0.000 1.065 594 F CA -1.020 56.987 58.000 0.012 0.000 0.934 594 F CB 0.926 40.155 39.000 0.381 0.000 1.215 594 F HN 0.492 nan 8.300 nan 0.000 0.471 595 Y N 2.630 122.817 120.300 -0.189 0.000 2.462 595 Y HA 0.651 5.091 4.550 -0.183 0.000 0.346 595 Y C -1.152 174.725 175.900 -0.039 0.000 0.976 595 Y CA -1.085 56.824 58.100 -0.318 0.000 1.044 595 Y CB 2.174 40.335 38.460 -0.499 0.000 1.230 595 Y HN 0.794 nan 8.280 nan 0.000 0.455 596 L N 3.953 125.217 121.223 0.070 0.000 2.349 596 L HA 0.560 4.790 4.340 -0.184 0.000 0.278 596 L C -2.075 174.773 176.870 -0.037 0.000 0.996 596 L CA -0.879 54.087 54.840 0.209 0.000 0.825 596 L CB 0.576 42.785 42.059 0.250 0.000 1.243 596 L HN 0.477 nan 8.230 nan 0.000 0.412 597 Y N 5.429 125.957 120.300 0.379 0.000 2.402 597 Y HA 0.499 4.939 4.550 -0.183 0.000 0.332 597 Y C 0.272 176.347 175.900 0.291 0.000 0.960 597 Y CA -0.586 57.705 58.100 0.319 0.000 1.228 597 Y CB 0.770 39.409 38.460 0.299 0.000 1.120 597 Y HN 0.791 nan 8.280 nan 0.000 0.491 598 N N -0.142 118.733 118.700 0.293 0.000 3.427 598 N HA 0.359 4.988 4.740 -0.184 0.000 0.364 598 N C 1.420 177.044 175.510 0.190 0.000 1.538 598 N CA -0.311 52.880 53.050 0.236 0.000 0.662 598 N CB -0.274 38.288 38.487 0.125 0.000 1.881 598 N HN 0.458 nan 8.380 nan 0.000 0.634 599 G N -1.266 107.615 108.800 0.134 0.000 2.485 599 G HA2 -0.226 3.624 3.960 -0.184 0.000 0.221 599 G HA3 -0.226 3.624 3.960 -0.184 0.000 0.221 599 G C 0.057 175.007 174.900 0.083 0.000 1.115 599 G CA 1.251 46.414 45.100 0.106 0.000 0.751 599 G HN 0.723 nan 8.290 nan 0.000 0.567 600 D N 0.282 120.718 120.400 0.059 0.000 2.517 600 D HA 0.237 4.766 4.640 -0.184 0.000 0.220 600 D C 1.509 177.835 176.300 0.044 0.000 1.158 600 D CA -0.523 53.490 54.000 0.022 0.000 0.992 600 D CB 0.276 41.073 40.800 -0.005 0.000 1.058 600 D HN -0.085 nan 8.370 nan 0.000 0.516 601 L N 2.201 123.458 121.223 0.056 0.000 2.349 601 L HA -0.117 4.113 4.340 -0.184 0.000 0.220 601 L C 2.303 179.094 176.870 -0.131 0.000 1.130 601 L CA 1.315 56.227 54.840 0.119 0.000 0.791 601 L CB -0.669 41.504 42.059 0.190 0.000 0.918 601 L HN 0.436 nan 8.230 nan 0.000 0.444 602 S N -2.781 112.640 115.700 -0.465 0.000 2.575 602 S HA -0.078 4.282 4.470 -0.184 0.000 0.215 602 S C 1.930 176.354 174.600 -0.293 0.000 0.966 602 S CA -0.183 57.576 58.200 -0.734 0.000 0.911 602 S CB -0.655 62.063 63.200 -0.805 0.000 0.780 602 S HN 0.515 nan 8.310 nan 0.000 0.514 603 H N 1.429 120.322 119.070 -0.295 0.000 2.255 603 H HA -0.229 4.217 4.556 -0.184 0.000 0.290 603 H C 0.678 175.641 175.328 -0.608 0.000 1.087 603 H CA 2.558 58.321 56.048 -0.475 0.000 1.213 603 H CB -0.480 28.883 29.762 -0.665 0.000 1.349 603 H HN 0.620 nan 8.280 nan 0.000 0.487 604 Y N 0.751 120.903 120.300 -0.246 0.000 2.502 604 Y HA 0.110 4.550 4.550 -0.184 0.000 0.295 604 Y C 1.290 177.180 175.900 -0.018 0.000 1.193 604 Y CA -0.076 57.772 58.100 -0.419 0.000 1.295 604 Y CB 0.270 38.628 38.460 -0.169 0.000 1.059 604 Y HN -0.007 nan 8.280 nan 0.000 0.514 605 S N -1.253 114.504 115.700 0.095 0.000 2.753 605 S HA 0.232 4.592 4.470 -0.184 0.000 0.302 605 S C -0.291 174.427 174.600 0.197 0.000 1.104 605 S CA -0.751 57.591 58.200 0.237 0.000 0.968 605 S CB 0.688 64.019 63.200 0.219 0.000 1.278 605 S HN 0.252 nan 8.310 nan 0.000 0.549 606 D N 0.564 121.133 120.400 0.282 0.000 2.708 606 D HA -0.123 4.407 4.640 -0.184 0.000 0.236 606 D C 0.641 177.078 176.300 0.228 0.000 1.146 606 D CA 1.457 55.601 54.000 0.241 0.000 0.662 606 D CB -1.661 39.221 40.800 0.138 0.000 1.059 606 D HN 1.146 nan 8.370 nan 0.000 0.428 607 G N -0.784 108.240 108.800 0.374 0.000 2.182 607 G HA2 -0.434 3.416 3.960 -0.184 0.000 0.248 607 G HA3 -0.434 3.416 3.960 -0.184 0.000 0.248 607 G C 0.524 175.410 174.900 -0.024 0.000 1.042 607 G CA 0.721 45.927 45.100 0.177 0.000 0.775 607 G HN 0.540 nan 8.290 nan 0.000 0.501 608 Y N -0.711 119.540 120.300 -0.081 0.000 2.163 608 Y HA 0.030 4.470 4.550 -0.184 0.000 0.288 608 Y C 2.521 178.229 175.900 -0.320 0.000 1.136 608 Y CA 2.363 60.339 58.100 -0.206 0.000 1.147 608 Y CB -0.281 37.954 38.460 -0.375 0.000 0.987 608 Y HN 0.341 nan 8.280 nan 0.000 0.509 609 W N 1.385 122.606 121.300 -0.133 0.000 2.342 609 W HA -0.125 4.425 4.660 -0.183 0.000 0.297 609 W C -0.445 175.719 176.519 -0.593 0.000 1.213 609 W CA 1.349 58.489 57.345 -0.342 0.000 1.251 609 W CB -1.381 28.025 29.460 -0.090 0.000 1.136 609 W HN 0.218 nan 8.180 nan 0.000 0.526 610 P HA 0.050 nan 4.420 nan 0.000 0.251 610 P C 1.003 178.049 177.300 -0.424 0.000 1.223 610 P CA 1.602 64.336 63.100 -0.609 0.000 0.796 610 P CB 0.214 31.301 31.700 -1.022 0.000 1.068 611 T N -4.435 109.877 114.554 -0.404 0.000 2.971 611 T HA 0.135 4.375 4.350 -0.184 0.000 0.252 611 T C 0.684 175.038 174.700 -0.577 0.000 1.022 611 T CA -0.118 61.801 62.100 -0.302 0.000 0.980 611 T CB -0.668 68.174 68.868 -0.044 0.000 1.044 611 T HN -0.103 nan 8.240 nan 0.000 0.501 612 V N 3.679 123.104 119.914 -0.814 0.000 2.655 612 V HA 0.318 4.328 4.120 -0.184 0.000 0.300 612 V C 0.082 175.742 176.094 -0.722 0.000 1.044 612 V CA -0.654 60.935 62.300 -1.184 0.000 1.095 612 V CB 0.361 31.378 31.823 -1.343 0.000 0.952 612 V HN 0.574 nan 8.190 nan 0.000 0.485 613 N N 8.812 127.128 118.700 -0.641 0.000 2.416 613 N HA 0.253 4.883 4.740 -0.184 0.000 0.265 613 N C -1.387 174.017 175.510 -0.177 0.000 1.195 613 N CA -1.916 50.958 53.050 -0.293 0.000 0.943 613 N CB 1.328 39.693 38.487 -0.203 0.000 1.115 613 N HN 0.480 nan 8.380 nan 0.000 0.481 614 P HA -0.112 nan 4.420 nan 0.000 0.225 614 P C 0.413 177.754 177.300 0.067 0.000 1.148 614 P CA 1.138 64.153 63.100 -0.141 0.000 0.779 614 P CB -0.011 31.448 31.700 -0.403 0.000 0.780 615 Y N 0.586 121.020 120.300 0.224 0.000 2.544 615 Y HA 0.091 4.531 4.550 -0.183 0.000 0.286 615 Y C 1.344 177.331 175.900 0.145 0.000 1.141 615 Y CA 0.752 59.026 58.100 0.289 0.000 1.299 615 Y CB -0.006 38.553 38.460 0.165 0.000 1.030 615 Y HN -0.079 nan 8.280 nan 0.000 0.543 616 K N 0.134 120.641 120.400 0.178 0.000 3.271 616 K HA 0.223 4.433 4.320 -0.184 0.000 0.192 616 K C -0.688 175.927 176.600 0.026 0.000 1.108 616 K CA -0.338 55.992 56.287 0.071 0.000 0.902 616 K CB 0.422 32.932 32.500 0.017 0.000 0.889 616 K HN -0.045 nan 8.250 nan 0.000 0.520 617 M N 2.927 122.571 119.600 0.073 0.000 2.252 617 M HA 0.091 4.461 4.480 -0.184 0.000 0.348 617 M C -2.190 174.128 176.300 0.030 0.000 1.334 617 M CA -2.759 52.566 55.300 0.040 0.000 1.071 617 M CB -0.752 31.920 32.600 0.120 0.000 1.763 617 M HN 0.061 nan 8.290 nan 0.000 0.452 618 P HA 0.088 nan 4.420 nan 0.000 0.261 618 P C 0.901 178.331 177.300 0.217 0.000 1.183 618 P CA 0.958 64.041 63.100 -0.028 0.000 0.761 618 P CB 0.413 31.894 31.700 -0.366 0.000 0.785 619 G N 2.358 111.430 108.800 0.454 0.000 2.258 619 G HA2 -0.231 3.619 3.960 -0.184 0.000 0.233 619 G HA3 -0.231 3.619 3.960 -0.184 0.000 0.233 619 G C 0.335 175.481 174.900 0.410 0.000 1.006 619 G CA 0.320 45.811 45.100 0.651 0.000 0.620 619 G HN 0.868 nan 8.290 nan 0.000 0.511 620 T N -0.287 114.414 114.554 0.245 0.000 2.913 620 T HA 0.553 4.793 4.350 -0.184 0.000 0.297 620 T C 0.034 174.763 174.700 0.048 0.000 1.029 620 T CA 0.741 62.911 62.100 0.116 0.000 1.104 620 T CB 1.828 70.742 68.868 0.077 0.000 0.964 620 T HN 0.362 nan 8.240 nan 0.000 0.532 621 T N 4.220 118.758 114.554 -0.025 0.000 2.772 621 T HA 0.503 4.743 4.350 -0.184 0.000 0.288 621 T C -0.588 174.169 174.700 0.095 0.000 0.994 621 T CA -0.707 61.446 62.100 0.090 0.000 0.951 621 T CB 0.654 69.627 68.868 0.175 0.000 0.933 621 T HN 0.711 nan 8.240 nan 0.000 0.447 622 E N 1.519 121.776 120.200 0.095 0.000 2.433 622 E HA 0.410 4.650 4.350 -0.184 0.000 0.278 622 E C -0.306 176.364 176.600 0.117 0.000 0.976 622 E CA -0.851 55.592 56.400 0.071 0.000 0.793 622 E CB 1.574 31.113 29.700 -0.270 0.000 1.311 622 E HN 0.634 nan 8.360 nan 0.000 0.460 623 T N -2.083 112.568 114.554 0.161 0.000 2.847 623 T HA 0.225 4.465 4.350 -0.184 0.000 0.279 623 T C 0.559 175.350 174.700 0.151 0.000 0.984 623 T CA -0.591 61.600 62.100 0.152 0.000 0.988 623 T CB 0.631 69.597 68.868 0.164 0.000 1.040 623 T HN 0.477 nan 8.240 nan 0.000 0.528 624 D N -0.360 120.104 120.400 0.106 0.000 2.395 624 D HA 0.238 4.768 4.640 -0.184 0.000 0.226 624 D C 0.742 177.072 176.300 0.049 0.000 1.146 624 D CA -0.538 53.501 54.000 0.065 0.000 0.830 624 D CB -0.771 40.019 40.800 -0.016 0.000 0.958 624 D HN 0.775 nan 8.370 nan 0.000 0.501 625 A N 0.740 123.656 122.820 0.159 0.000 2.483 625 A HA 0.122 4.332 4.320 -0.184 0.000 0.238 625 A C 0.708 178.376 177.584 0.139 0.000 1.070 625 A CA -0.265 51.872 52.037 0.167 0.000 0.770 625 A CB 0.444 19.630 19.000 0.310 0.000 1.008 625 A HN 0.158 nan 8.150 nan 0.000 0.497 626 K N 1.141 121.573 120.400 0.054 0.000 2.326 626 K HA 0.140 4.350 4.320 -0.184 0.000 0.275 626 K C -0.429 176.124 176.600 -0.079 0.000 1.018 626 K CA -0.044 56.252 56.287 0.015 0.000 0.962 626 K CB 0.285 32.778 32.500 -0.013 0.000 0.953 626 K HN 0.700 nan 8.250 nan 0.000 0.475 627 R N 1.144 121.479 120.500 -0.275 0.000 2.711 627 R HA 0.434 4.663 4.340 -0.184 0.000 0.284 627 R C -0.715 175.259 176.300 -0.544 0.000 0.968 627 R CA -0.838 54.721 56.100 -0.901 0.000 0.924 627 R CB 1.745 30.653 30.300 -2.321 0.000 1.162 627 R HN 0.672 nan 8.270 nan 0.000 0.465 628 A N 1.218 123.807 122.820 -0.386 0.000 2.309 628 A HA 0.265 4.475 4.320 -0.184 0.000 0.298 628 A C 0.263 177.942 177.584 0.158 0.000 1.165 628 A CA -0.471 51.535 52.037 -0.051 0.000 0.821 628 A CB 0.425 19.415 19.000 -0.016 0.000 1.102 628 A HN 0.615 nan 8.150 nan 0.000 0.500 629 D N 1.199 121.719 120.400 0.201 0.000 2.219 629 D HA -0.116 4.414 4.640 -0.184 0.000 0.205 629 D C 2.103 178.467 176.300 0.107 0.000 0.970 629 D CA 1.993 56.082 54.000 0.147 0.000 0.851 629 D CB -0.001 40.830 40.800 0.052 0.000 0.943 629 D HN 0.614 nan 8.370 nan 0.000 0.488 630 S N -0.141 115.663 115.700 0.173 0.000 2.515 630 S HA -0.052 4.308 4.470 -0.184 0.000 0.231 630 S C 0.669 175.439 174.600 0.283 0.000 0.987 630 S CA -0.139 58.209 58.200 0.247 0.000 0.936 630 S CB 0.003 63.296 63.200 0.155 0.000 0.766 630 S HN 0.007 nan 8.310 nan 0.000 0.528 631 D N 2.592 123.145 120.400 0.255 0.000 2.364 631 D HA 0.396 4.926 4.640 -0.184 0.000 0.236 631 D C 0.652 177.179 176.300 0.378 0.000 1.221 631 D CA 0.894 55.049 54.000 0.257 0.000 0.891 631 D CB 0.714 41.621 40.800 0.179 0.000 1.190 631 D HN 0.511 nan 8.370 nan 0.000 0.449 632 T N -2.985 111.703 114.554 0.224 0.000 2.841 632 T HA 0.670 4.910 4.350 -0.184 0.000 0.296 632 T C 0.430 175.027 174.700 -0.171 0.000 1.166 632 T CA -0.983 61.115 62.100 -0.004 0.000 1.007 632 T CB 1.150 69.986 68.868 -0.053 0.000 1.253 632 T HN 0.294 nan 8.240 nan 0.000 0.511 633 G N 0.703 109.167 108.800 -0.560 0.000 2.690 633 G HA2 0.500 4.350 3.960 -0.184 0.000 0.239 633 G HA3 0.500 4.350 3.960 -0.184 0.000 0.239 633 G C -0.635 174.216 174.900 -0.082 0.000 1.233 633 G CA -0.421 44.434 45.100 -0.408 0.000 0.847 633 G HN 0.772 nan 8.290 nan 0.000 0.588 634 K N -0.885 119.522 120.400 0.012 0.000 2.509 634 K HA 0.492 4.702 4.320 -0.184 0.000 0.266 634 K C -0.299 176.431 176.600 0.217 0.000 0.987 634 K CA -0.763 55.602 56.287 0.129 0.000 0.868 634 K CB 1.989 34.624 32.500 0.225 0.000 1.421 634 K HN 0.493 nan 8.250 nan 0.000 0.444 635 V N -1.254 118.820 119.914 0.266 0.000 2.997 635 V HA 0.500 4.510 4.120 -0.184 0.000 0.311 635 V C 0.065 176.431 176.094 0.454 0.000 1.066 635 V CA -1.127 61.397 62.300 0.373 0.000 1.039 635 V CB 0.983 32.928 31.823 0.203 0.000 1.081 635 V HN 0.635 nan 8.190 nan 0.000 0.467 636 L N 3.274 124.681 121.223 0.306 0.000 2.350 636 L HA 0.508 4.737 4.340 -0.184 0.000 0.275 636 L C -1.637 175.253 176.870 0.035 0.000 1.099 636 L CA -1.313 53.535 54.840 0.014 0.000 0.808 636 L CB 1.213 42.957 42.059 -0.525 0.000 1.149 636 L HN 0.482 nan 8.230 nan 0.000 0.442 637 P HA -0.105 nan 4.420 nan 0.000 0.215 637 P C -0.087 177.230 177.300 0.030 0.000 1.153 637 P CA 0.898 64.018 63.100 0.033 0.000 0.853 637 P CB 0.153 31.865 31.700 0.020 0.000 0.788 638 S N -1.487 114.227 115.700 0.024 0.000 2.616 638 S HA 0.531 4.891 4.470 -0.184 0.000 0.277 638 S C 0.933 175.565 174.600 0.052 0.000 1.234 638 S CA -0.201 58.032 58.200 0.056 0.000 1.028 638 S CB 0.829 64.092 63.200 0.105 0.000 0.988 638 S HN 0.049 nan 8.310 nan 0.000 0.522 639 A N 3.424 126.291 122.820 0.078 0.000 2.308 639 A HA 0.328 4.538 4.320 -0.184 0.000 0.217 639 A C 0.378 178.015 177.584 0.089 0.000 1.216 639 A CA -0.303 51.772 52.037 0.063 0.000 0.864 639 A CB -0.358 18.673 19.000 0.051 0.000 0.902 639 A HN 0.763 nan 8.150 nan 0.000 0.499 640 F N 1.746 121.667 119.950 -0.048 0.000 2.661 640 F HA 0.435 4.852 4.527 -0.183 0.000 0.356 640 F C -0.505 175.269 175.800 -0.043 0.000 1.244 640 F CA -0.414 57.533 58.000 -0.088 0.000 1.290 640 F CB 0.033 38.951 39.000 -0.136 0.000 1.677 640 F HN -0.084 nan 8.300 nan 0.000 0.649 641 V N 2.475 122.274 119.914 -0.191 0.000 2.668 641 V HA 0.898 4.908 4.120 -0.184 0.000 0.304 641 V C -0.039 175.986 176.094 -0.115 0.000 1.071 641 V CA -0.487 61.738 62.300 -0.126 0.000 0.894 641 V CB 1.295 33.108 31.823 -0.018 0.000 1.008 641 V HN 0.668 nan 8.190 nan 0.000 0.425 642 G N 2.254 110.991 108.800 -0.105 0.000 2.338 642 G HA2 0.554 4.404 3.960 -0.184 0.000 0.295 642 G HA3 0.554 4.404 3.960 -0.184 0.000 0.295 642 G C -1.232 173.642 174.900 -0.043 0.000 1.461 642 G CA -0.435 44.667 45.100 0.002 0.000 0.817 642 G HN 0.538 nan 8.290 nan 0.000 0.556 643 T N 0.313 114.793 114.554 -0.122 0.000 2.824 643 T HA 0.636 4.876 4.350 -0.184 0.000 0.282 643 T C -0.251 174.282 174.700 -0.278 0.000 0.993 643 T CA -0.370 61.632 62.100 -0.163 0.000 0.967 643 T CB 1.589 70.361 68.868 -0.159 0.000 0.960 643 T HN 0.876 nan 8.240 nan 0.000 0.441 644 S N 2.940 118.552 115.700 -0.147 0.000 2.520 644 S HA 0.381 4.741 4.470 -0.184 0.000 0.324 644 S C -0.312 174.244 174.600 -0.073 0.000 1.069 644 S CA -0.854 57.270 58.200 -0.128 0.000 1.121 644 S CB 0.122 63.294 63.200 -0.046 0.000 0.971 644 S HN 0.631 nan 8.310 nan 0.000 0.463 645 K N 4.905 125.244 120.400 -0.102 0.000 2.227 645 K HA 0.262 4.472 4.320 -0.184 0.000 0.280 645 K C 0.619 177.212 176.600 -0.011 0.000 1.041 645 K CA -0.642 55.614 56.287 -0.053 0.000 0.905 645 K CB 1.008 33.457 32.500 -0.085 0.000 1.068 645 K HN 0.625 nan 8.250 nan 0.000 0.470 646 L N 4.018 125.255 121.223 0.024 0.000 2.145 646 L HA 0.091 4.320 4.340 -0.184 0.000 0.201 646 L C 0.003 176.888 176.870 0.025 0.000 1.075 646 L CA 1.792 56.657 54.840 0.040 0.000 0.773 646 L CB -0.088 42.015 42.059 0.074 0.000 0.936 646 L HN 0.965 nan 8.230 nan 0.000 0.451 647 D N -3.783 116.630 120.400 0.021 0.000 3.236 647 D HA 0.153 4.683 4.640 -0.184 0.000 0.325 647 D C 0.163 176.470 176.300 0.012 0.000 1.352 647 D CA -0.248 53.761 54.000 0.015 0.000 0.979 647 D CB -0.405 40.406 40.800 0.018 0.000 1.410 647 D HN -0.182 nan 8.370 nan 0.000 0.588 648 D N -0.984 119.425 120.400 0.015 0.000 2.347 648 D HA 0.196 4.726 4.640 -0.184 0.000 0.215 648 D C 1.041 177.335 176.300 -0.009 0.000 0.976 648 D CA 1.129 55.142 54.000 0.021 0.000 0.884 648 D CB 0.293 41.117 40.800 0.039 0.000 0.915 648 D HN 0.451 nan 8.370 nan 0.000 0.526 649 A N -0.311 122.500 122.820 -0.015 0.000 2.390 649 A HA 0.130 4.340 4.320 -0.184 0.000 0.225 649 A C 0.523 178.103 177.584 -0.006 0.000 1.232 649 A CA -0.212 51.804 52.037 -0.035 0.000 0.964 649 A CB 0.606 19.580 19.000 -0.043 0.000 1.064 649 A HN -0.022 nan 8.150 nan 0.000 0.525 650 N N 0.161 118.870 118.700 0.016 0.000 2.296 650 N HA 0.671 5.301 4.740 -0.184 0.000 0.294 650 N C -0.882 174.657 175.510 0.048 0.000 1.033 650 N CA 0.300 53.376 53.050 0.043 0.000 0.839 650 N CB 2.193 40.718 38.487 0.062 0.000 1.395 650 N HN 0.353 nan 8.380 nan 0.000 0.479 651 A N 0.872 123.728 122.820 0.060 0.000 2.608 651 A HA 0.734 4.944 4.320 -0.184 0.000 0.292 651 A C -1.162 176.451 177.584 0.049 0.000 1.066 651 A CA -0.554 51.509 52.037 0.043 0.000 0.676 651 A CB 1.503 20.505 19.000 0.004 0.000 1.277 651 A HN 0.400 nan 8.150 nan 0.000 0.413 652 T N 0.420 114.983 114.554 0.015 0.000 2.900 652 T HA 0.831 5.070 4.350 -0.184 0.000 0.295 652 T C -0.280 174.367 174.700 -0.088 0.000 1.044 652 T CA 0.232 62.287 62.100 -0.075 0.000 0.995 652 T CB 1.748 70.598 68.868 -0.029 0.000 1.072 652 T HN 1.886 nan 8.240 nan 0.000 0.473 653 A N 1.404 124.162 122.820 -0.104 0.000 2.515 653 A HA 0.945 5.155 4.320 -0.184 0.000 0.296 653 A C -0.526 177.133 177.584 0.126 0.000 1.094 653 A CA -0.793 51.259 52.037 0.025 0.000 0.718 653 A CB 2.267 21.315 19.000 0.079 0.000 1.307 653 A HN 0.744 nan 8.150 nan 0.000 0.408 654 T N 0.554 115.184 114.554 0.127 0.000 2.894 654 T HA 0.653 4.892 4.350 -0.184 0.000 0.309 654 T C -1.497 173.338 174.700 0.225 0.000 1.208 654 T CA -0.354 61.847 62.100 0.168 0.000 1.016 654 T CB 1.134 69.979 68.868 -0.037 0.000 1.192 654 T HN 0.966 nan 8.240 nan 0.000 0.491 655 M N 3.651 123.476 119.600 0.375 0.000 2.183 655 M HA 0.380 4.749 4.480 -0.184 0.000 0.277 655 M C -1.439 175.123 176.300 0.436 0.000 0.995 655 M CA -0.623 54.900 55.300 0.372 0.000 0.969 655 M CB 1.549 34.461 32.600 0.520 0.000 1.659 655 M HN 0.534 nan 8.290 nan 0.000 0.462 656 D N 4.781 125.428 120.400 0.413 0.000 2.545 656 D HA 0.088 4.618 4.640 -0.184 0.000 0.227 656 D C -1.070 175.446 176.300 0.360 0.000 1.150 656 D CA 0.183 54.465 54.000 0.469 0.000 1.046 656 D CB -0.299 40.774 40.800 0.456 0.000 1.098 656 D HN 0.430 nan 8.370 nan 0.000 0.502 657 F N 2.096 122.200 119.950 0.256 0.000 2.484 657 F HA 0.312 4.729 4.527 -0.184 0.000 0.360 657 F C 0.049 175.959 175.800 0.185 0.000 1.101 657 F CA 0.144 58.270 58.000 0.211 0.000 1.251 657 F CB 0.891 40.048 39.000 0.261 0.000 1.132 657 F HN -0.025 nan 8.300 nan 0.000 0.570 658 T N 6.426 120.464 114.554 -0.861 0.000 2.991 658 T HA 0.214 4.454 4.350 -0.184 0.000 0.303 658 T C -0.684 173.427 174.700 -0.982 0.000 1.015 658 T CA -1.000 60.694 62.100 -0.678 0.000 1.007 658 T CB 0.908 69.629 68.868 -0.246 0.000 1.034 658 T HN 0.709 nan 8.240 nan 0.000 0.446 659 N N 2.440 120.730 118.700 -0.683 0.000 2.354 659 N HA 0.041 4.671 4.740 -0.184 0.000 0.246 659 N C 1.799 177.333 175.510 0.041 0.000 1.285 659 N CA -0.884 52.075 53.050 -0.153 0.000 0.925 659 N CB 0.439 39.053 38.487 0.211 0.000 1.174 659 N HN 0.883 nan 8.380 nan 0.000 0.478 660 W N 1.480 122.905 121.300 0.207 0.000 2.303 660 W HA -0.228 4.322 4.660 -0.183 0.000 0.287 660 W C 0.029 176.619 176.519 0.118 0.000 1.213 660 W CA 1.531 58.994 57.345 0.197 0.000 1.203 660 W CB -1.205 28.397 29.460 0.236 0.000 1.136 660 W HN 0.819 nan 8.180 nan 0.000 0.547 661 N N 0.133 118.255 118.700 -0.962 0.000 2.291 661 N HA 0.131 4.760 4.740 -0.184 0.000 0.244 661 N C -0.125 175.120 175.510 -0.442 0.000 1.216 661 N CA -0.269 52.257 53.050 -0.874 0.000 0.879 661 N CB -0.196 37.403 38.487 -1.480 0.000 1.167 661 N HN -0.157 nan 8.380 nan 0.000 0.515 662 Q N 0.629 120.255 119.800 -0.289 0.000 2.439 662 Q HA -0.175 4.055 4.340 -0.184 0.000 0.325 662 Q C 0.355 176.258 176.000 -0.163 0.000 1.372 662 Q CA 1.479 57.174 55.803 -0.180 0.000 0.909 662 Q CB -2.153 26.512 28.738 -0.122 0.000 1.167 662 Q HN 0.756 nan 8.270 nan 0.000 0.418 663 T N -3.844 110.609 114.554 -0.168 0.000 3.004 663 T HA 0.477 4.717 4.350 -0.184 0.000 0.266 663 T C 0.244 174.918 174.700 -0.043 0.000 0.986 663 T CA 0.044 62.081 62.100 -0.105 0.000 0.902 663 T CB 0.535 69.335 68.868 -0.114 0.000 1.118 663 T HN 0.315 nan 8.240 nan 0.000 0.522 664 L N 2.066 123.269 121.223 -0.033 0.000 2.455 664 L HA 0.753 4.983 4.340 -0.184 0.000 0.264 664 L C -1.163 175.719 176.870 0.020 0.000 0.968 664 L CA -0.346 54.518 54.840 0.040 0.000 0.827 664 L CB 2.338 44.482 42.059 0.142 0.000 1.317 664 L HN 0.357 nan 8.230 nan 0.000 0.407 665 T N 1.307 115.899 114.554 0.063 0.000 2.901 665 T HA 0.983 5.223 4.350 -0.184 0.000 0.293 665 T C -0.778 174.026 174.700 0.173 0.000 1.084 665 T CA -0.317 61.833 62.100 0.083 0.000 1.008 665 T CB 2.086 70.966 68.868 0.019 0.000 1.170 665 T HN 1.187 nan 8.240 nan 0.000 0.509 666 A N 1.116 124.094 122.820 0.263 0.000 2.573 666 A HA 0.544 4.754 4.320 -0.184 0.000 0.299 666 A C -1.614 176.153 177.584 0.305 0.000 1.060 666 A CA -0.875 51.278 52.037 0.193 0.000 0.736 666 A CB 0.637 19.793 19.000 0.260 0.000 1.280 666 A HN 0.924 nan 8.150 nan 0.000 0.401 667 H N 2.060 121.101 119.070 -0.049 0.000 2.872 667 H HA 0.335 4.781 4.556 -0.184 0.000 0.273 667 H C -0.185 175.110 175.328 -0.057 0.000 1.205 667 H CA 0.228 56.230 56.048 -0.077 0.000 1.342 667 H CB 0.339 29.846 29.762 -0.425 0.000 1.469 667 H HN 0.480 nan 8.280 nan 0.000 0.487 668 K N 1.899 122.376 120.400 0.127 0.000 2.201 668 K HA 0.525 4.735 4.320 -0.184 0.000 0.278 668 K C -0.180 176.150 176.600 -0.450 0.000 1.027 668 K CA -0.415 55.749 56.287 -0.206 0.000 0.909 668 K CB 1.357 33.779 32.500 -0.129 0.000 1.062 668 K HN 0.346 nan 8.250 nan 0.000 0.465 669 S N 1.538 116.811 115.700 -0.712 0.000 2.569 669 S HA 0.533 4.893 4.470 -0.184 0.000 0.280 669 S C -1.434 172.677 174.600 -0.816 0.000 1.111 669 S CA -0.940 56.926 58.200 -0.557 0.000 0.887 669 S CB 1.210 64.322 63.200 -0.147 0.000 1.095 669 S HN 0.454 nan 8.310 nan 0.000 0.476 670 W N 1.533 122.589 121.300 -0.407 0.000 2.883 670 W HA 0.505 5.055 4.660 -0.183 0.000 0.335 670 W C -1.957 174.185 176.519 -0.628 0.000 1.083 670 W CA -0.725 56.385 57.345 -0.392 0.000 1.233 670 W CB 1.396 30.680 29.460 -0.294 0.000 1.412 670 W HN 0.523 nan 8.180 nan 0.000 0.490 671 F N 2.405 122.403 119.950 0.081 0.000 2.434 671 F HA 0.383 4.800 4.527 -0.183 0.000 0.367 671 F C 0.218 176.026 175.800 0.013 0.000 1.093 671 F CA -0.784 57.260 58.000 0.073 0.000 1.085 671 F CB 0.924 39.969 39.000 0.075 0.000 1.322 671 F HN -0.064 nan 8.300 nan 0.000 0.452 672 M N 4.886 124.546 119.600 0.100 0.000 2.156 672 M HA 0.314 4.683 4.480 -0.184 0.000 0.345 672 M C -0.614 175.725 176.300 0.066 0.000 1.398 672 M CA 0.218 55.529 55.300 0.017 0.000 1.148 672 M CB 0.429 33.033 32.600 0.007 0.000 1.663 672 M HN 0.456 nan 8.290 nan 0.000 0.464 673 L N 4.596 125.854 121.223 0.058 0.000 2.581 673 L HA 0.324 4.553 4.340 -0.184 0.000 0.241 673 L C 0.675 177.565 176.870 0.033 0.000 1.265 673 L CA -0.249 54.622 54.840 0.053 0.000 0.954 673 L CB 0.164 42.257 42.059 0.056 0.000 1.269 673 L HN 0.834 nan 8.230 nan 0.000 0.475 674 K N 1.363 121.774 120.400 0.019 0.000 11.208 674 K HA -0.320 3.890 4.320 -0.184 0.000 0.528 674 K C 0.720 177.348 176.600 0.046 0.000 0.393 674 K CA 2.506 58.791 56.287 -0.003 0.000 1.921 674 K CB -0.855 31.637 32.500 -0.013 0.000 0.787 674 K HN 0.719 nan 8.250 nan 0.000 1.252 675 D N 1.181 121.644 120.400 0.105 0.000 2.462 675 D HA 0.190 4.720 4.640 -0.184 0.000 0.221 675 D C -0.217 176.211 176.300 0.213 0.000 1.173 675 D CA 0.199 54.345 54.000 0.243 0.000 0.831 675 D CB 0.195 41.082 40.800 0.144 0.000 1.001 675 D HN 0.581 nan 8.370 nan 0.000 0.499 676 K N -0.843 119.644 120.400 0.145 0.000 2.642 676 K HA 0.557 4.767 4.320 -0.184 0.000 0.290 676 K C -1.845 174.752 176.600 -0.006 0.000 1.006 676 K CA -0.956 55.348 56.287 0.028 0.000 0.869 676 K CB 0.827 33.349 32.500 0.037 0.000 1.499 676 K HN -0.107 nan 8.250 nan 0.000 0.403 677 I N 0.952 121.490 120.570 -0.054 0.000 2.534 677 I HA 0.460 4.520 4.170 -0.184 0.000 0.288 677 I C -0.829 175.356 176.117 0.112 0.000 1.077 677 I CA -0.489 60.746 61.300 -0.109 0.000 1.051 677 I CB 2.060 39.721 38.000 -0.565 0.000 1.234 677 I HN 0.845 nan 8.210 nan 0.000 0.425 678 A N 5.654 128.591 122.820 0.195 0.000 2.305 678 A HA 0.844 5.054 4.320 -0.184 0.000 0.322 678 A C -1.188 176.548 177.584 0.253 0.000 1.187 678 A CA -0.248 51.991 52.037 0.336 0.000 0.825 678 A CB 0.288 19.533 19.000 0.408 0.000 1.164 678 A HN 0.444 nan 8.150 nan 0.000 0.498 679 F N 1.904 121.784 119.950 -0.117 0.000 2.411 679 F HA 0.549 4.966 4.527 -0.184 0.000 0.352 679 F C -0.022 175.736 175.800 -0.070 0.000 1.123 679 F CA -0.498 57.354 58.000 -0.246 0.000 1.044 679 F CB 1.483 40.071 39.000 -0.687 0.000 1.135 679 F HN 0.316 nan 8.300 nan 0.000 0.461 680 L N 2.813 124.087 121.223 0.085 0.000 2.365 680 L HA 0.851 5.081 4.340 -0.184 0.000 0.273 680 L C 0.008 176.541 176.870 -0.561 0.000 1.000 680 L CA -0.802 53.987 54.840 -0.085 0.000 0.819 680 L CB 2.262 44.369 42.059 0.080 0.000 1.284 680 L HN 0.741 nan 8.230 nan 0.000 0.418 681 G N 0.870 108.955 108.800 -1.191 0.000 2.687 681 G HA2 0.647 4.497 3.960 -0.184 0.000 0.301 681 G HA3 0.647 4.497 3.960 -0.184 0.000 0.301 681 G C -1.042 173.469 174.900 -0.648 0.000 1.416 681 G CA -0.266 44.067 45.100 -1.279 0.000 1.005 681 G HN 0.595 nan 8.290 nan 0.000 0.509 682 S N 0.826 116.312 115.700 -0.358 0.000 2.651 682 S HA 0.598 4.958 4.470 -0.184 0.000 0.279 682 S C 0.243 174.653 174.600 -0.316 0.000 1.148 682 S CA -0.387 57.652 58.200 -0.268 0.000 0.837 682 S CB 1.692 64.779 63.200 -0.187 0.000 1.138 682 S HN 1.220 nan 8.310 nan 0.000 0.478 683 N N -0.098 118.419 118.700 -0.304 0.000 2.754 683 N HA -0.140 4.490 4.740 -0.184 0.000 0.248 683 N C -0.984 174.372 175.510 -0.257 0.000 1.093 683 N CA 0.426 53.263 53.050 -0.356 0.000 0.699 683 N CB -1.057 36.993 38.487 -0.728 0.000 1.016 683 N HN 0.721 nan 8.380 nan 0.000 0.552 684 I N 1.844 122.301 120.570 -0.188 0.000 2.436 684 I HA 0.038 4.098 4.170 -0.184 0.000 0.289 684 I C 0.532 176.608 176.117 -0.069 0.000 1.083 684 I CA 0.471 61.694 61.300 -0.127 0.000 1.372 684 I CB 0.887 38.748 38.000 -0.231 0.000 1.408 684 I HN 0.133 nan 8.210 nan 0.000 0.516 685 Q N 5.129 124.911 119.800 -0.030 0.000 2.394 685 Q HA 0.473 4.703 4.340 -0.184 0.000 0.273 685 Q C -0.848 175.164 176.000 0.020 0.000 1.089 685 Q CA -0.979 54.816 55.803 -0.013 0.000 0.812 685 Q CB 2.681 31.398 28.738 -0.036 0.000 1.353 685 Q HN 0.462 nan 8.270 nan 0.000 0.438 686 N N 0.025 118.738 118.700 0.022 0.000 2.533 686 N HA 0.168 4.798 4.740 -0.184 0.000 0.289 686 N C -0.548 174.969 175.510 0.011 0.000 1.103 686 N CA -0.263 52.806 53.050 0.030 0.000 0.877 686 N CB 1.580 40.102 38.487 0.058 0.000 1.419 686 N HN 0.648 nan 8.380 nan 0.000 0.517 687 T N -0.830 113.721 114.554 -0.004 0.000 3.086 687 T HA 0.146 4.386 4.350 -0.184 0.000 0.250 687 T C 1.014 175.707 174.700 -0.011 0.000 1.074 687 T CA 0.203 62.296 62.100 -0.012 0.000 0.988 687 T CB -0.210 68.644 68.868 -0.024 0.000 0.988 687 T HN 0.412 nan 8.240 nan 0.000 0.530 688 S N 1.644 117.340 115.700 -0.006 0.000 2.646 688 S HA 0.345 4.705 4.470 -0.184 0.000 0.273 688 S C 1.501 176.106 174.600 0.009 0.000 1.168 688 S CA 0.161 58.358 58.200 -0.004 0.000 1.013 688 S CB 0.924 64.122 63.200 -0.003 0.000 1.098 688 S HN 0.387 nan 8.310 nan 0.000 0.544 689 T N -1.968 112.594 114.554 0.013 0.000 3.040 689 T HA 0.163 4.403 4.350 -0.184 0.000 0.252 689 T C 0.146 174.859 174.700 0.022 0.000 1.064 689 T CA -0.014 62.095 62.100 0.015 0.000 1.110 689 T CB -0.698 68.177 68.868 0.011 0.000 0.921 689 T HN 0.648 nan 8.240 nan 0.000 0.480 690 D N 3.626 124.046 120.400 0.033 0.000 2.400 690 D HA 0.171 4.701 4.640 -0.184 0.000 0.238 690 D C 0.339 176.666 176.300 0.045 0.000 1.157 690 D CA 0.254 54.279 54.000 0.042 0.000 0.889 690 D CB 0.890 41.731 40.800 0.069 0.000 1.199 690 D HN 0.415 nan 8.370 nan 0.000 0.436 691 T N -1.846 112.730 114.554 0.036 0.000 2.904 691 T HA 0.507 4.747 4.350 -0.184 0.000 0.290 691 T C -0.013 174.725 174.700 0.064 0.000 1.018 691 T CA -1.016 61.107 62.100 0.039 0.000 1.075 691 T CB 1.437 70.314 68.868 0.014 0.000 0.986 691 T HN 0.468 nan 8.240 nan 0.000 0.523 692 A N 1.103 123.975 122.820 0.087 0.000 2.324 692 A HA 0.914 5.124 4.320 -0.184 0.000 0.330 692 A C -0.086 177.564 177.584 0.111 0.000 1.165 692 A CA -0.656 51.467 52.037 0.143 0.000 0.813 692 A CB 0.882 20.006 19.000 0.206 0.000 1.197 692 A HN 1.649 nan 8.150 nan 0.000 0.484 693 A N 0.882 123.776 122.820 0.123 0.000 2.605 693 A HA 0.735 4.945 4.320 -0.184 0.000 0.294 693 A C -0.525 177.103 177.584 0.072 0.000 1.062 693 A CA -0.409 51.593 52.037 -0.058 0.000 0.682 693 A CB 0.870 19.807 19.000 -0.105 0.000 1.278 693 A HN 0.878 nan 8.150 nan 0.000 0.410 694 T N 1.847 116.414 114.554 0.022 0.000 2.794 694 T HA 0.553 4.793 4.350 -0.184 0.000 0.280 694 T C -0.120 174.559 174.700 -0.035 0.000 0.987 694 T CA -0.008 62.143 62.100 0.084 0.000 0.993 694 T CB 1.148 70.083 68.868 0.111 0.000 0.939 694 T HN 0.587 nan 8.240 nan 0.000 0.449 695 T N 4.101 118.651 114.554 -0.007 0.000 2.723 695 T HA 0.248 4.488 4.350 -0.184 0.000 0.297 695 T C 1.625 176.311 174.700 -0.024 0.000 0.925 695 T CA -0.304 61.780 62.100 -0.027 0.000 1.030 695 T CB 0.093 68.966 68.868 0.008 0.000 0.905 695 T HN 0.443 nan 8.240 nan 0.000 0.502 696 I N 1.854 122.331 120.570 -0.155 0.000 2.394 696 I HA 0.019 4.079 4.170 -0.184 0.000 0.251 696 I C 0.942 177.014 176.117 -0.075 0.000 1.136 696 I CA 1.064 62.187 61.300 -0.295 0.000 1.425 696 I CB 0.264 37.854 38.000 -0.683 0.000 1.079 696 I HN 0.544 nan 8.210 nan 0.000 0.425 697 D N -0.950 119.413 120.400 -0.061 0.000 2.783 697 D HA 0.139 4.668 4.640 -0.184 0.000 0.253 697 D C -1.460 174.835 176.300 -0.009 0.000 1.206 697 D CA -0.476 53.554 54.000 0.050 0.000 0.740 697 D CB 1.073 41.937 40.800 0.106 0.000 1.313 697 D HN -0.076 nan 8.370 nan 0.000 0.427 698 Q N 2.454 122.274 119.800 0.033 0.000 2.878 698 Q HA 0.364 4.594 4.340 -0.184 0.000 0.232 698 Q C -1.367 174.775 176.000 0.237 0.000 0.893 698 Q CA -0.649 55.211 55.803 0.095 0.000 0.742 698 Q CB 1.058 29.807 28.738 0.017 0.000 1.354 698 Q HN 0.247 nan 8.270 nan 0.000 0.466 699 R N 2.071 122.694 120.500 0.205 0.000 2.312 699 R HA 0.301 4.531 4.340 -0.184 0.000 0.311 699 R C -0.918 175.441 176.300 0.098 0.000 1.004 699 R CA -0.301 55.938 56.100 0.232 0.000 0.902 699 R CB 0.995 31.328 30.300 0.057 0.000 1.073 699 R HN 0.306 nan 8.270 nan 0.000 0.457 700 K N 4.621 124.955 120.400 -0.110 0.000 2.276 700 K HA 0.237 4.447 4.320 -0.184 0.000 0.283 700 K C -0.687 175.704 176.600 -0.349 0.000 1.044 700 K CA -0.302 55.477 56.287 -0.845 0.000 0.944 700 K CB 0.475 32.298 32.500 -1.128 0.000 1.012 700 K HN 0.490 nan 8.250 nan 0.000 0.472 701 L N 2.931 123.955 121.223 -0.333 0.000 2.387 701 L HA 0.393 4.623 4.340 -0.184 0.000 0.266 701 L C -0.071 176.704 176.870 -0.159 0.000 1.059 701 L CA -0.831 53.934 54.840 -0.126 0.000 0.801 701 L CB 1.296 43.324 42.059 -0.052 0.000 1.223 701 L HN 0.640 nan 8.230 nan 0.000 0.456 702 E N -0.313 119.812 120.200 -0.125 0.000 2.129 702 E HA 0.134 4.373 4.350 -0.184 0.000 0.268 702 E C 0.423 176.965 176.600 -0.098 0.000 0.900 702 E CA -0.264 56.068 56.400 -0.114 0.000 0.755 702 E CB 1.671 31.303 29.700 -0.113 0.000 1.117 702 E HN 0.687 nan 8.360 nan 0.000 0.410 703 S N 1.451 117.108 115.700 -0.072 0.000 2.440 703 S HA -0.238 4.122 4.470 -0.184 0.000 0.238 703 S C 1.903 176.470 174.600 -0.055 0.000 1.010 703 S CA 1.490 59.657 58.200 -0.055 0.000 0.972 703 S CB -0.221 62.956 63.200 -0.037 0.000 0.774 703 S HN 0.491 nan 8.310 nan 0.000 0.501 704 S N 1.729 117.395 115.700 -0.058 0.000 2.446 704 S HA 0.094 4.454 4.470 -0.184 0.000 0.225 704 S C 0.718 175.271 174.600 -0.079 0.000 1.016 704 S CA 0.005 58.173 58.200 -0.053 0.000 0.943 704 S CB -0.509 62.669 63.200 -0.036 0.000 0.786 704 S HN 0.591 nan 8.310 nan 0.000 0.508 705 N N 3.264 121.891 118.700 -0.122 0.000 2.904 705 N HA 0.308 4.938 4.740 -0.184 0.000 0.257 705 N C -3.026 172.322 175.510 -0.270 0.000 1.363 705 N CA -1.027 51.911 53.050 -0.186 0.000 0.856 705 N CB 1.549 39.902 38.487 -0.222 0.000 1.166 705 N HN 0.422 nan 8.380 nan 0.000 0.499 706 P HA 0.057 nan 4.420 nan 0.000 0.271 706 P C -0.851 176.346 177.300 -0.171 0.000 1.218 706 P CA 0.206 63.223 63.100 -0.138 0.000 0.780 706 P CB 0.780 32.444 31.700 -0.061 0.000 0.901 707 Y N 0.828 121.098 120.300 -0.049 0.000 2.376 707 Y HA 0.312 4.752 4.550 -0.184 0.000 0.325 707 Y C 1.224 177.096 175.900 -0.047 0.000 1.199 707 Y CA -0.016 58.053 58.100 -0.052 0.000 1.206 707 Y CB 1.337 39.753 38.460 -0.074 0.000 1.229 707 Y HN 0.146 nan 8.280 nan 0.000 0.480 708 K N 2.887 123.402 120.400 0.192 0.000 2.334 708 K HA 0.385 4.594 4.320 -0.184 0.000 0.265 708 K C -1.480 175.118 176.600 -0.003 0.000 1.039 708 K CA -0.394 55.914 56.287 0.035 0.000 0.920 708 K CB 0.819 33.373 32.500 0.089 0.000 1.160 708 K HN 0.463 nan 8.250 nan 0.000 0.451 709 V N 5.344 125.188 119.914 -0.117 0.000 2.498 709 V HA 0.235 4.245 4.120 -0.184 0.000 0.279 709 V C -0.633 175.352 176.094 -0.181 0.000 1.048 709 V CA -0.355 61.891 62.300 -0.090 0.000 0.967 709 V CB 0.249 32.007 31.823 -0.108 0.000 0.988 709 V HN 0.495 nan 8.190 nan 0.000 0.473 710 Y N 2.644 122.966 120.300 0.037 0.000 2.391 710 Y HA 0.633 5.073 4.550 -0.184 0.000 0.341 710 Y C -0.164 175.760 175.900 0.040 0.000 0.965 710 Y CA -0.919 57.223 58.100 0.069 0.000 1.067 710 Y CB 2.181 40.732 38.460 0.152 0.000 1.199 710 Y HN 0.334 nan 8.280 nan 0.000 0.450 711 V N 3.724 123.726 119.914 0.147 0.000 2.409 711 V HA 0.283 4.293 4.120 -0.184 0.000 0.291 711 V C -0.384 175.804 176.094 0.156 0.000 1.020 711 V CA -1.216 61.126 62.300 0.069 0.000 0.848 711 V CB 1.231 32.975 31.823 -0.133 0.000 0.990 711 V HN 0.933 nan 8.190 nan 0.000 0.430 712 N N 3.259 122.072 118.700 0.188 0.000 2.735 712 N HA -0.200 4.429 4.740 -0.184 0.000 0.248 712 N C 0.404 176.012 175.510 0.163 0.000 1.083 712 N CA 1.343 54.496 53.050 0.171 0.000 0.703 712 N CB -1.156 37.410 38.487 0.132 0.000 1.005 712 N HN 1.083 nan 8.380 nan 0.000 0.550 713 D N -1.953 118.568 120.400 0.202 0.000 2.837 713 D HA -0.217 4.313 4.640 -0.184 0.000 0.230 713 D C -0.909 175.549 176.300 0.263 0.000 1.152 713 D CA 1.369 55.467 54.000 0.163 0.000 0.736 713 D CB -0.421 40.405 40.800 0.043 0.000 1.084 713 D HN 0.454 nan 8.370 nan 0.000 0.429 714 K N 0.734 121.326 120.400 0.319 0.000 2.507 714 K HA 0.319 4.529 4.320 -0.184 0.000 0.252 714 K C -0.623 176.086 176.600 0.183 0.000 0.943 714 K CA -0.620 55.821 56.287 0.256 0.000 0.808 714 K CB 1.520 34.111 32.500 0.152 0.000 1.142 714 K HN 0.144 nan 8.250 nan 0.000 0.426 715 E N 1.943 122.165 120.200 0.036 0.000 2.652 715 E HA 0.057 4.297 4.350 -0.184 0.000 0.255 715 E C -0.830 175.705 176.600 -0.109 0.000 0.952 715 E CA 0.194 56.415 56.400 -0.299 0.000 0.947 715 E CB 0.460 29.965 29.700 -0.326 0.000 0.912 715 E HN 0.588 nan 8.360 nan 0.000 0.489 716 A N 3.652 126.399 122.820 -0.121 0.000 2.355 716 A HA 0.446 4.655 4.320 -0.184 0.000 0.324 716 A C -0.653 176.917 177.584 -0.024 0.000 1.117 716 A CA -0.624 51.407 52.037 -0.011 0.000 0.785 716 A CB 1.883 20.864 19.000 -0.031 0.000 1.254 716 A HN 0.475 nan 8.150 nan 0.000 0.453 717 S N 1.864 117.586 115.700 0.037 0.000 2.461 717 S HA 0.471 4.831 4.470 -0.184 0.000 0.322 717 S C -0.165 174.467 174.600 0.053 0.000 1.063 717 S CA -0.379 57.833 58.200 0.019 0.000 1.120 717 S CB -0.054 63.153 63.200 0.011 0.000 0.968 717 S HN 0.527 nan 8.310 nan 0.000 0.467 718 L N 3.458 124.700 121.223 0.032 0.000 2.418 718 L HA 0.577 4.807 4.340 -0.184 0.000 0.265 718 L C 0.891 177.778 176.870 0.028 0.000 1.143 718 L CA -0.453 54.415 54.840 0.045 0.000 0.809 718 L CB 0.969 43.038 42.059 0.016 0.000 1.124 718 L HN 0.598 nan 8.230 nan 0.000 0.456 719 T N -3.295 111.277 114.554 0.030 0.000 2.838 719 T HA 0.262 4.502 4.350 -0.184 0.000 0.292 719 T C 0.546 175.253 174.700 0.011 0.000 1.113 719 T CA -0.860 61.249 62.100 0.014 0.000 1.008 719 T CB 1.816 70.689 68.868 0.008 0.000 1.259 719 T HN 0.563 nan 8.240 nan 0.000 0.520 720 E N -0.151 120.052 120.200 0.005 0.000 2.204 720 E HA -0.084 4.156 4.350 -0.184 0.000 0.195 720 E C 0.649 177.246 176.600 -0.005 0.000 0.990 720 E CA 0.705 57.106 56.400 0.001 0.000 0.821 720 E CB 0.134 29.833 29.700 -0.002 0.000 0.750 720 E HN 0.431 nan 8.360 nan 0.000 0.477 721 Q N 1.449 121.245 119.800 -0.007 0.000 2.296 721 Q HA 0.065 4.295 4.340 -0.184 0.000 0.262 721 Q C -0.713 175.280 176.000 -0.011 0.000 0.981 721 Q CA 0.191 55.985 55.803 -0.015 0.000 0.905 721 Q CB 0.935 29.661 28.738 -0.020 0.000 1.186 721 Q HN 0.131 nan 8.270 nan 0.000 0.399 722 E N 2.548 122.737 120.200 -0.017 0.000 2.417 722 E HA -0.039 4.201 4.350 -0.184 0.000 0.261 722 E C -0.741 175.844 176.600 -0.024 0.000 1.000 722 E CA 0.642 57.035 56.400 -0.011 0.000 0.919 722 E CB 0.567 30.251 29.700 -0.025 0.000 0.955 722 E HN 0.157 nan 8.360 nan 0.000 0.455 723 K N 2.627 123.029 120.400 0.003 0.000 2.164 723 K HA 0.235 4.445 4.320 -0.184 0.000 0.258 723 K C -1.148 175.356 176.600 -0.160 0.000 0.951 723 K CA -0.756 55.469 56.287 -0.103 0.000 0.844 723 K CB 1.181 33.618 32.500 -0.104 0.000 1.099 723 K HN 0.344 nan 8.250 nan 0.000 0.435 724 D N 1.447 121.670 120.400 -0.294 0.000 2.210 724 D HA 0.189 4.718 4.640 -0.184 0.000 0.249 724 D C -0.970 175.052 176.300 -0.464 0.000 1.062 724 D CA 0.061 53.920 54.000 -0.235 0.000 0.891 724 D CB 0.672 41.375 40.800 -0.161 0.000 1.186 724 D HN 0.322 nan 8.370 nan 0.000 0.432 725 Y N 1.783 122.023 120.300 -0.100 0.000 2.681 725 Y HA 0.266 4.706 4.550 -0.184 0.000 0.347 725 Y C -2.142 173.682 175.900 -0.126 0.000 1.029 725 Y CA -1.974 56.067 58.100 -0.099 0.000 1.279 725 Y CB 1.462 39.860 38.460 -0.103 0.000 1.096 725 Y HN 0.152 nan 8.280 nan 0.000 0.580 726 P HA 0.152 nan 4.420 nan 0.000 0.276 726 P C -0.079 177.202 177.300 -0.032 0.000 1.252 726 P CA -0.182 62.889 63.100 -0.048 0.000 0.802 726 P CB 1.260 32.929 31.700 -0.052 0.000 1.035 727 E N -2.169 118.002 120.200 -0.048 0.000 2.791 727 E HA -0.130 4.110 4.350 -0.184 0.000 0.271 727 E C -0.662 175.921 176.600 -0.028 0.000 1.044 727 E CA 0.908 57.292 56.400 -0.026 0.000 0.814 727 E CB -2.609 27.091 29.700 0.000 0.000 1.400 727 E HN 0.418 nan 8.360 nan 0.000 0.423 728 T N 0.193 114.685 114.554 -0.104 0.000 2.814 728 T HA 0.222 4.461 4.350 -0.184 0.000 0.297 728 T C 1.264 175.915 174.700 -0.082 0.000 0.956 728 T CA 0.109 62.137 62.100 -0.121 0.000 1.123 728 T CB 1.319 70.007 68.868 -0.300 0.000 0.902 728 T HN 0.178 nan 8.240 nan 0.000 0.528 729 Q N 2.509 122.377 119.800 0.113 0.000 2.392 729 Q HA 0.190 4.419 4.340 -0.184 0.000 0.219 729 Q C 0.394 176.680 176.000 0.476 0.000 0.895 729 Q CA 0.094 56.044 55.803 0.246 0.000 0.929 729 Q CB 0.587 29.464 28.738 0.233 0.000 1.077 729 Q HN 0.763 nan 8.270 nan 0.000 0.532 730 S N -2.138 113.841 115.700 0.465 0.000 2.578 730 S HA 0.665 5.025 4.470 -0.184 0.000 0.272 730 S C -1.424 173.459 174.600 0.471 0.000 1.145 730 S CA -0.875 57.679 58.200 0.589 0.000 0.835 730 S CB 1.523 65.068 63.200 0.574 0.000 1.104 730 S HN -0.074 nan 8.310 nan 0.000 0.458 731 V N 2.262 122.476 119.914 0.500 0.000 2.760 731 V HA 0.754 4.764 4.120 -0.184 0.000 0.309 731 V C -1.586 174.683 176.094 0.291 0.000 1.077 731 V CA -0.542 61.948 62.300 0.317 0.000 0.910 731 V CB 1.731 33.666 31.823 0.185 0.000 1.008 731 V HN 0.921 nan 8.190 nan 0.000 0.424 732 F N 5.205 125.158 119.950 0.005 0.000 2.539 732 F HA 0.669 5.086 4.527 -0.183 0.000 0.318 732 F C -0.800 174.966 175.800 -0.056 0.000 1.135 732 F CA -0.706 57.160 58.000 -0.224 0.000 0.915 732 F CB 1.556 40.351 39.000 -0.342 0.000 1.176 732 F HN 0.302 nan 8.300 nan 0.000 0.440 733 L N 5.589 126.379 121.223 -0.723 0.000 2.262 733 L HA 0.430 4.660 4.340 -0.184 0.000 0.288 733 L C -0.274 176.283 176.870 -0.522 0.000 1.035 733 L CA -0.439 54.060 54.840 -0.568 0.000 0.820 733 L CB 1.303 42.785 42.059 -0.963 0.000 1.204 733 L HN 0.606 nan 8.230 nan 0.000 0.424 734 E N 2.698 122.922 120.200 0.041 0.000 2.156 734 E HA 0.371 4.611 4.350 -0.184 0.000 0.279 734 E C -0.943 175.811 176.600 0.256 0.000 0.965 734 E CA -0.191 56.324 56.400 0.192 0.000 0.789 734 E CB 1.804 31.801 29.700 0.495 0.000 1.098 734 E HN 0.555 nan 8.360 nan 0.000 0.397 735 S N 1.922 117.695 115.700 0.120 0.000 2.689 735 S HA 0.236 4.596 4.470 -0.184 0.000 0.306 735 S C 0.863 175.460 174.600 -0.004 0.000 1.104 735 S CA -0.089 58.073 58.200 -0.063 0.000 0.973 735 S CB 1.437 64.505 63.200 -0.220 0.000 1.121 735 S HN 0.558 nan 8.310 nan 0.000 0.523 736 S N 0.600 116.276 115.700 -0.040 0.000 2.522 736 S HA 0.091 4.451 4.470 -0.184 0.000 0.227 736 S C 0.121 174.722 174.600 0.002 0.000 0.986 736 S CA 0.248 58.446 58.200 -0.004 0.000 0.929 736 S CB -0.309 62.881 63.200 -0.017 0.000 0.769 736 S HN 0.685 nan 8.310 nan 0.000 0.529 737 D N 0.934 121.326 120.400 -0.014 0.000 2.414 737 D HA 0.456 4.986 4.640 -0.184 0.000 0.232 737 D C 0.504 176.817 176.300 0.021 0.000 1.070 737 D CA -0.352 53.650 54.000 0.004 0.000 0.839 737 D CB 1.674 42.468 40.800 -0.010 0.000 1.079 737 D HN -0.014 nan 8.370 nan 0.000 0.521 738 S N 2.857 118.583 115.700 0.043 0.000 2.407 738 S HA -0.156 4.204 4.470 -0.184 0.000 0.235 738 S C 1.526 176.156 174.600 0.050 0.000 1.036 738 S CA 0.913 59.148 58.200 0.059 0.000 1.013 738 S CB 0.052 63.292 63.200 0.066 0.000 0.820 738 S HN 0.469 nan 8.310 nan 0.000 0.476 739 K N 1.076 121.508 120.400 0.053 0.000 2.574 739 K HA 0.095 4.305 4.320 -0.184 0.000 0.193 739 K C 1.031 177.664 176.600 0.054 0.000 1.035 739 K CA 0.632 56.960 56.287 0.068 0.000 0.982 739 K CB -0.036 32.515 32.500 0.085 0.000 0.795 739 K HN 0.377 nan 8.250 nan 0.000 0.491 740 K N -0.077 120.340 120.400 0.029 0.000 2.438 740 K HA 0.116 4.326 4.320 -0.184 0.000 0.206 740 K C -0.208 176.431 176.600 0.064 0.000 1.081 740 K CA -0.274 56.035 56.287 0.037 0.000 1.053 740 K CB 0.590 33.079 32.500 -0.017 0.000 0.908 740 K HN -0.026 nan 8.250 nan 0.000 0.556 741 N N 1.583 120.269 118.700 -0.024 0.000 2.492 741 N HA 0.166 4.796 4.740 -0.184 0.000 0.260 741 N C -0.560 174.726 175.510 -0.374 0.000 1.215 741 N CA 0.455 53.380 53.050 -0.207 0.000 0.923 741 N CB 0.663 39.038 38.487 -0.187 0.000 1.092 741 N HN 0.063 nan 8.380 nan 0.000 0.448 742 I N 0.281 120.457 120.570 -0.657 0.000 2.478 742 I HA 0.415 4.475 4.170 -0.184 0.000 0.287 742 I C 0.393 175.919 176.117 -0.986 0.000 1.042 742 I CA -0.828 60.048 61.300 -0.706 0.000 1.067 742 I CB 2.137 39.781 38.000 -0.593 0.000 1.233 742 I HN 0.375 nan 8.210 nan 0.000 0.431 743 G N 5.066 113.335 108.800 -0.886 0.000 2.452 743 G HA2 0.708 4.558 3.960 -0.184 0.000 0.324 743 G HA3 0.708 4.558 3.960 -0.184 0.000 0.324 743 G C -1.718 172.832 174.900 -0.582 0.000 1.214 743 G CA -0.362 44.202 45.100 -0.893 0.000 0.947 743 G HN 0.394 nan 8.290 nan 0.000 0.478 744 Y N 0.925 121.210 120.300 -0.026 0.000 2.331 744 Y HA 0.500 4.940 4.550 -0.184 0.000 0.334 744 Y C -0.722 175.228 175.900 0.084 0.000 0.960 744 Y CA -1.300 56.753 58.100 -0.078 0.000 1.130 744 Y CB 2.111 40.329 38.460 -0.403 0.000 1.164 744 Y HN 0.511 nan 8.280 nan 0.000 0.458 745 F N 4.694 124.614 119.950 -0.051 0.000 2.426 745 F HA 0.631 5.048 4.527 -0.184 0.000 0.348 745 F C -1.583 173.950 175.800 -0.446 0.000 1.124 745 F CA -2.227 55.694 58.000 -0.132 0.000 1.008 745 F CB 0.367 39.249 39.000 -0.195 0.000 1.139 745 F HN 0.290 nan 8.300 nan 0.000 0.452 746 F N 7.828 127.416 119.950 -0.603 0.000 2.390 746 F HA 0.272 4.688 4.527 -0.184 0.000 0.361 746 F C 0.669 175.877 175.800 -0.987 0.000 1.124 746 F CA -0.412 57.220 58.000 -0.614 0.000 1.149 746 F CB 0.225 39.100 39.000 -0.208 0.000 1.160 746 F HN 0.474 nan 8.300 nan 0.000 0.501 747 F N 1.056 120.659 119.950 -0.577 0.000 2.115 747 F HA -0.195 4.221 4.527 -0.184 0.000 0.300 747 F C 1.125 176.822 175.800 -0.171 0.000 1.092 747 F CA 1.304 59.030 58.000 -0.457 0.000 1.245 747 F CB -0.539 38.357 39.000 -0.172 0.000 0.995 747 F HN 0.194 nan 8.300 nan 0.000 0.481 748 K N -0.145 120.325 120.400 0.117 0.000 2.397 748 K HA 0.267 4.477 4.320 -0.184 0.000 0.253 748 K C -0.557 176.097 176.600 0.090 0.000 0.932 748 K CA -0.701 55.652 56.287 0.110 0.000 0.795 748 K CB 1.457 34.030 32.500 0.122 0.000 1.159 748 K HN -0.128 nan 8.250 nan 0.000 0.424 749 K N 1.507 121.944 120.400 0.061 0.000 2.543 749 K HA 0.031 4.241 4.320 -0.184 0.000 0.279 749 K C -0.410 176.169 176.600 -0.035 0.000 1.001 749 K CA 0.468 56.764 56.287 0.014 0.000 1.088 749 K CB 0.088 32.599 32.500 0.019 0.000 0.863 749 K HN 0.448 nan 8.250 nan 0.000 0.488 750 S N 1.079 116.671 115.700 -0.179 0.000 2.634 750 S HA 0.244 4.604 4.470 -0.184 0.000 0.296 750 S C -0.733 173.706 174.600 -0.268 0.000 1.104 750 S CA -0.990 57.083 58.200 -0.213 0.000 0.920 750 S CB 2.013 65.058 63.200 -0.257 0.000 1.111 750 S HN 0.536 nan 8.310 nan 0.000 0.493 751 S N 1.826 117.422 115.700 -0.173 0.000 2.415 751 S HA 0.573 4.933 4.470 -0.184 0.000 0.313 751 S C -0.248 174.248 174.600 -0.173 0.000 1.067 751 S CA -0.787 57.327 58.200 -0.144 0.000 1.099 751 S CB -1.176 61.974 63.200 -0.083 0.000 0.991 751 S HN 0.569 nan 8.310 nan 0.000 0.491 752 I N 2.088 122.542 120.570 -0.193 0.000 3.067 752 I HA 0.897 4.956 4.170 -0.184 0.000 0.312 752 I C -0.494 175.595 176.117 -0.047 0.000 1.073 752 I CA -0.890 60.304 61.300 -0.176 0.000 1.016 752 I CB 2.285 40.109 38.000 -0.294 0.000 1.227 752 I HN 0.512 nan 8.210 nan 0.000 0.456 753 S N 3.967 119.642 115.700 -0.041 0.000 2.541 753 S HA 0.761 5.121 4.470 -0.184 0.000 0.280 753 S C -0.981 173.632 174.600 0.022 0.000 1.112 753 S CA -0.774 57.448 58.200 0.037 0.000 0.925 753 S CB 1.745 64.931 63.200 -0.024 0.000 1.067 753 S HN 0.773 nan 8.310 nan 0.000 0.479 754 M N 2.580 122.246 119.600 0.110 0.000 2.619 754 M HA 0.675 5.045 4.480 -0.184 0.000 0.297 754 M C -1.110 175.219 176.300 0.049 0.000 1.229 754 M CA -0.513 54.801 55.300 0.023 0.000 0.860 754 M CB 2.680 35.240 32.600 -0.067 0.000 1.741 754 M HN 1.010 nan 8.290 nan 0.000 0.462 755 S N 0.773 116.476 115.700 0.005 0.000 2.552 755 S HA 0.567 4.927 4.470 -0.184 0.000 0.272 755 S C -1.505 173.100 174.600 0.009 0.000 1.150 755 S CA -1.108 57.100 58.200 0.013 0.000 0.849 755 S CB 2.202 65.404 63.200 0.003 0.000 1.113 755 S HN 0.713 nan 8.310 nan 0.000 0.458 756 K N 0.893 121.303 120.400 0.017 0.000 2.604 756 K HA 0.716 4.926 4.320 -0.184 0.000 0.247 756 K C -1.300 175.319 176.600 0.032 0.000 0.956 756 K CA -0.525 55.779 56.287 0.028 0.000 0.896 756 K CB 1.209 33.720 32.500 0.018 0.000 1.131 756 K HN 1.030 nan 8.250 nan 0.000 0.440 757 A N 3.840 126.691 122.820 0.051 0.000 2.498 757 A HA 0.499 4.709 4.320 -0.184 0.000 0.298 757 A C -1.707 175.920 177.584 0.071 0.000 1.075 757 A CA -0.831 51.231 52.037 0.042 0.000 0.714 757 A CB 1.399 20.410 19.000 0.018 0.000 1.299 757 A HN 0.681 nan 8.150 nan 0.000 0.407 758 L N 1.354 122.604 121.223 0.046 0.000 2.361 758 L HA 0.334 4.564 4.340 -0.184 0.000 0.278 758 L C -0.017 176.880 176.870 0.046 0.000 1.113 758 L CA 0.788 55.660 54.840 0.054 0.000 0.849 758 L CB 0.416 42.490 42.059 0.025 0.000 1.155 758 L HN 0.676 nan 8.230 nan 0.000 0.452 759 Q N 5.394 125.243 119.800 0.082 0.000 2.322 759 Q HA 0.441 4.671 4.340 -0.184 0.000 0.265 759 Q C -0.927 175.067 176.000 -0.009 0.000 0.985 759 Q CA -0.703 55.099 55.803 -0.001 0.000 0.849 759 Q CB 2.015 30.685 28.738 -0.113 0.000 1.274 759 Q HN 0.524 nan 8.270 nan 0.000 0.449 760 K N 0.759 121.137 120.400 -0.038 0.000 2.156 760 K HA 0.855 5.065 4.320 -0.184 0.000 0.250 760 K C -0.251 176.305 176.600 -0.072 0.000 0.955 760 K CA -0.637 55.627 56.287 -0.040 0.000 0.855 760 K CB 1.909 34.396 32.500 -0.022 0.000 1.101 760 K HN 0.763 nan 8.250 nan 0.000 0.434 761 G N -0.301 108.452 108.800 -0.079 0.000 2.349 761 G HA2 0.587 4.437 3.960 -0.184 0.000 0.294 761 G HA3 0.587 4.437 3.960 -0.184 0.000 0.294 761 G C -1.996 172.845 174.900 -0.099 0.000 1.380 761 G CA -0.550 44.488 45.100 -0.103 0.000 0.811 761 G HN 0.642 nan 8.290 nan 0.000 0.519 762 A N -1.453 121.309 122.820 -0.097 0.000 2.498 762 A HA 0.668 4.878 4.320 -0.184 0.000 0.298 762 A C -0.003 177.550 177.584 -0.051 0.000 1.075 762 A CA -0.613 51.404 52.037 -0.034 0.000 0.714 762 A CB 0.906 19.928 19.000 0.037 0.000 1.299 762 A HN 0.879 nan 8.150 nan 0.000 0.407 763 W N 0.677 121.983 121.300 0.011 0.000 2.392 763 W HA -0.044 4.507 4.660 -0.182 0.000 0.279 763 W C 2.070 178.583 176.519 -0.010 0.000 1.225 763 W CA 1.525 58.876 57.345 0.010 0.000 1.233 763 W CB 0.270 29.743 29.460 0.021 0.000 1.122 763 W HN 0.798 nan 8.180 nan 0.000 0.561 764 K N 0.592 121.107 120.400 0.192 0.000 2.209 764 K HA -0.192 4.018 4.320 -0.184 0.000 0.204 764 K C 1.227 177.856 176.600 0.048 0.000 1.048 764 K CA 1.707 58.057 56.287 0.105 0.000 0.940 764 K CB -0.212 32.333 32.500 0.076 0.000 0.729 764 K HN 0.051 nan 8.250 nan 0.000 0.451 765 D N 0.690 121.098 120.400 0.014 0.000 2.144 765 D HA -0.178 4.352 4.640 -0.184 0.000 0.199 765 D C 1.787 178.044 176.300 -0.071 0.000 0.984 765 D CA 1.489 55.468 54.000 -0.034 0.000 0.834 765 D CB -0.106 40.653 40.800 -0.068 0.000 0.955 765 D HN 0.539 nan 8.370 nan 0.000 0.465 766 I N -3.474 117.055 120.570 -0.068 0.000 3.968 766 I HA 0.211 4.271 4.170 -0.184 0.000 0.328 766 I C 0.235 176.331 176.117 -0.035 0.000 1.290 766 I CA -0.121 61.111 61.300 -0.114 0.000 1.163 766 I CB 0.284 38.202 38.000 -0.137 0.000 1.024 766 I HN -0.252 nan 8.210 nan 0.000 0.413 767 N N 1.755 120.479 118.700 0.040 0.000 2.629 767 N HA 0.049 4.679 4.740 -0.184 0.000 0.277 767 N C 0.454 176.001 175.510 0.062 0.000 1.188 767 N CA -0.044 53.044 53.050 0.063 0.000 0.835 767 N CB 1.509 40.057 38.487 0.102 0.000 1.420 767 N HN 0.053 nan 8.380 nan 0.000 0.542 768 E N 2.608 122.837 120.200 0.048 0.000 2.136 768 E HA -0.119 4.121 4.350 -0.184 0.000 0.202 768 E C 1.430 178.051 176.600 0.035 0.000 1.019 768 E CA 2.188 58.614 56.400 0.043 0.000 0.819 768 E CB -0.381 29.346 29.700 0.045 0.000 0.739 768 E HN 0.727 nan 8.360 nan 0.000 0.458 769 G N -0.105 108.709 108.800 0.023 0.000 3.026 769 G HA2 -0.057 3.792 3.960 -0.184 0.000 0.208 769 G HA3 -0.057 3.792 3.960 -0.184 0.000 0.208 769 G C 0.384 175.288 174.900 0.007 0.000 1.169 769 G CA -0.214 44.891 45.100 0.008 0.000 0.788 769 G HN 0.064 nan 8.290 nan 0.000 0.533 770 Q N -0.066 119.756 119.800 0.037 0.000 2.169 770 Q HA 0.374 4.604 4.340 -0.184 0.000 0.234 770 Q C 0.150 176.191 176.000 0.068 0.000 0.980 770 Q CA -0.496 55.335 55.803 0.046 0.000 0.941 770 Q CB 1.209 30.029 28.738 0.136 0.000 1.199 770 Q HN 0.112 nan 8.270 nan 0.000 0.496 771 S N 0.902 116.644 115.700 0.070 0.000 2.562 771 S HA -0.021 4.339 4.470 -0.184 0.000 0.281 771 S C 0.460 175.134 174.600 0.123 0.000 1.333 771 S CA -0.266 57.982 58.200 0.079 0.000 1.052 771 S CB 0.259 63.500 63.200 0.068 0.000 0.884 771 S HN 0.576 nan 8.310 nan 0.000 0.506 772 D N 3.097 123.545 120.400 0.081 0.000 2.328 772 D HA 0.023 4.553 4.640 -0.184 0.000 0.221 772 D C 0.303 176.646 176.300 0.072 0.000 1.072 772 D CA -0.110 53.934 54.000 0.072 0.000 0.850 772 D CB -0.108 40.718 40.800 0.044 0.000 0.922 772 D HN 0.408 nan 8.370 nan 0.000 0.516 773 K N 1.473 121.926 120.400 0.090 0.000 2.484 773 K HA -0.048 4.162 4.320 -0.184 0.000 0.280 773 K C 0.275 176.929 176.600 0.089 0.000 1.013 773 K CA -0.065 56.272 56.287 0.084 0.000 1.029 773 K CB 0.564 33.121 32.500 0.094 0.000 0.902 773 K HN 0.144 nan 8.250 nan 0.000 0.481 774 E N 2.760 122.993 120.200 0.056 0.000 2.384 774 E HA 0.069 4.309 4.350 -0.184 0.000 0.266 774 E C -0.995 175.634 176.600 0.048 0.000 1.012 774 E CA -0.187 56.236 56.400 0.038 0.000 0.901 774 E CB 0.912 30.625 29.700 0.022 0.000 0.967 774 E HN 0.222 nan 8.360 nan 0.000 0.435 775 V N 3.723 123.652 119.914 0.025 0.000 2.962 775 V HA 0.413 4.423 4.120 -0.184 0.000 0.313 775 V C -0.573 175.520 176.094 -0.002 0.000 1.099 775 V CA -0.649 61.669 62.300 0.029 0.000 0.971 775 V CB 2.072 33.911 31.823 0.027 0.000 1.028 775 V HN 0.819 nan 8.190 nan 0.000 0.430 776 E N 2.425 122.633 120.200 0.013 0.000 2.372 776 E HA 0.589 4.829 4.350 -0.184 0.000 0.279 776 E C -1.886 174.728 176.600 0.023 0.000 0.946 776 E CA -0.998 55.412 56.400 0.015 0.000 0.769 776 E CB 2.694 32.402 29.700 0.014 0.000 1.230 776 E HN 0.536 nan 8.360 nan 0.000 0.442 777 N N 1.005 119.740 118.700 0.059 0.000 2.396 777 N HA 0.214 4.844 4.740 -0.184 0.000 0.275 777 N C -1.651 173.879 175.510 0.033 0.000 1.218 777 N CA -0.652 52.391 53.050 -0.011 0.000 0.812 777 N CB 2.411 40.842 38.487 -0.094 0.000 1.592 777 N HN 0.674 nan 8.380 nan 0.000 0.480 778 E N 0.631 120.758 120.200 -0.121 0.000 2.197 778 E HA 0.502 4.742 4.350 -0.184 0.000 0.281 778 E C -1.394 175.085 176.600 -0.201 0.000 0.995 778 E CA -0.131 56.239 56.400 -0.049 0.000 0.808 778 E CB 0.533 30.200 29.700 -0.055 0.000 1.093 778 E HN 0.273 nan 8.360 nan 0.000 0.394 779 F N 3.113 123.031 119.950 -0.053 0.000 2.563 779 F HA 0.429 4.846 4.527 -0.184 0.000 0.316 779 F C -0.629 175.146 175.800 -0.041 0.000 1.076 779 F CA -0.934 57.035 58.000 -0.053 0.000 0.921 779 F CB 1.477 40.424 39.000 -0.088 0.000 1.209 779 F HN 0.348 nan 8.300 nan 0.000 0.462 780 L N 2.478 123.784 121.223 0.138 0.000 2.280 780 L HA 0.592 4.822 4.340 -0.184 0.000 0.287 780 L C -0.819 176.070 176.870 0.031 0.000 1.023 780 L CA 0.012 54.877 54.840 0.043 0.000 0.819 780 L CB 0.978 43.020 42.059 -0.028 0.000 1.212 780 L HN 0.618 nan 8.230 nan 0.000 0.420 781 T N 6.165 120.719 114.554 -0.001 0.000 2.794 781 T HA 0.584 4.824 4.350 -0.184 0.000 0.280 781 T C -0.292 174.354 174.700 -0.089 0.000 0.987 781 T CA -0.191 61.888 62.100 -0.036 0.000 0.993 781 T CB 1.165 70.012 68.868 -0.035 0.000 0.939 781 T HN 0.372 nan 8.240 nan 0.000 0.449 782 I N 3.213 123.699 120.570 -0.140 0.000 2.466 782 I HA 0.516 4.575 4.170 -0.184 0.000 0.289 782 I C 0.038 176.039 176.117 -0.194 0.000 1.026 782 I CA -0.559 60.616 61.300 -0.208 0.000 1.078 782 I CB 1.806 39.583 38.000 -0.372 0.000 1.249 782 I HN 0.698 nan 8.210 nan 0.000 0.429 783 S N 4.597 120.198 115.700 -0.165 0.000 2.618 783 S HA 0.597 4.957 4.470 -0.184 0.000 0.277 783 S C -1.099 173.400 174.600 -0.168 0.000 1.138 783 S CA -0.882 57.225 58.200 -0.155 0.000 0.844 783 S CB 2.363 65.497 63.200 -0.111 0.000 1.127 783 S HN 0.646 nan 8.310 nan 0.000 0.474 784 Q N 0.641 120.326 119.800 -0.191 0.000 2.290 784 Q HA 0.633 4.862 4.340 -0.184 0.000 0.269 784 Q C -0.830 174.911 176.000 -0.431 0.000 1.016 784 Q CA -0.822 54.843 55.803 -0.231 0.000 0.754 784 Q CB 1.706 30.362 28.738 -0.136 0.000 1.247 784 Q HN 1.056 nan 8.270 nan 0.000 0.451 785 A N 3.501 126.126 122.820 -0.325 0.000 2.386 785 A HA 0.350 4.560 4.320 -0.184 0.000 0.248 785 A C -0.857 176.484 177.584 -0.404 0.000 1.082 785 A CA -0.120 51.719 52.037 -0.331 0.000 0.789 785 A CB 0.324 19.239 19.000 -0.141 0.000 1.025 785 A HN 0.804 nan 8.150 nan 0.000 0.490 786 H N 2.417 121.518 119.070 0.051 0.000 2.786 786 H HA 0.228 4.674 4.556 -0.184 0.000 0.284 786 H C -0.046 175.307 175.328 0.041 0.000 1.104 786 H CA -0.692 55.392 56.048 0.061 0.000 1.339 786 H CB 1.160 30.977 29.762 0.092 0.000 1.427 786 H HN 0.687 nan 8.280 nan 0.000 0.497 787 K N 1.574 122.042 120.400 0.113 0.000 2.400 787 K HA 0.076 4.286 4.320 -0.184 0.000 0.194 787 K C 0.313 176.949 176.600 0.060 0.000 1.033 787 K CA 0.314 56.640 56.287 0.066 0.000 1.021 787 K CB 0.948 33.467 32.500 0.032 0.000 0.808 787 K HN 0.607 nan 8.250 nan 0.000 0.505 788 Q N 0.135 119.977 119.800 0.071 0.000 2.484 788 Q HA 0.306 4.536 4.340 -0.184 0.000 0.285 788 Q C -0.800 175.219 176.000 0.033 0.000 1.097 788 Q CA -0.965 54.863 55.803 0.042 0.000 0.802 788 Q CB 1.273 30.028 28.738 0.029 0.000 1.444 788 Q HN -0.098 nan 8.270 nan 0.000 0.429 789 N N 0.166 118.873 118.700 0.010 0.000 2.530 789 N HA 0.304 4.934 4.740 -0.184 0.000 0.273 789 N C 0.574 176.069 175.510 -0.025 0.000 1.173 789 N CA 1.217 54.261 53.050 -0.010 0.000 0.967 789 N CB 1.190 39.667 38.487 -0.017 0.000 1.109 789 N HN 0.919 nan 8.380 nan 0.000 0.453 790 G N 0.876 109.644 108.800 -0.054 0.000 2.141 790 G HA2 -0.235 3.615 3.960 -0.184 0.000 0.242 790 G HA3 -0.235 3.615 3.960 -0.184 0.000 0.242 790 G C -0.038 174.826 174.900 -0.061 0.000 0.982 790 G CA -0.120 44.937 45.100 -0.071 0.000 0.662 790 G HN 0.566 nan 8.290 nan 0.000 0.527 791 D N 0.662 121.033 120.400 -0.047 0.000 2.363 791 D HA 0.621 5.151 4.640 -0.184 0.000 0.240 791 D C 0.942 177.189 176.300 -0.088 0.000 1.236 791 D CA 1.137 55.126 54.000 -0.018 0.000 0.927 791 D CB 1.220 42.048 40.800 0.047 0.000 1.150 791 D HN 0.850 nan 8.370 nan 0.000 0.458 792 S N -0.648 115.038 115.700 -0.024 0.000 2.643 792 S HA 0.697 5.057 4.470 -0.184 0.000 0.270 792 S C -1.519 173.168 174.600 0.144 0.000 1.166 792 S CA -0.994 57.160 58.200 -0.077 0.000 0.815 792 S CB 1.345 64.496 63.200 -0.082 0.000 1.139 792 S HN 0.487 nan 8.310 nan 0.000 0.472 793 Y N -1.855 118.532 120.300 0.144 0.000 2.571 793 Y HA 0.916 5.356 4.550 -0.184 0.000 0.341 793 Y C -0.492 175.564 175.900 0.259 0.000 1.076 793 Y CA -0.809 57.463 58.100 0.286 0.000 1.029 793 Y CB 1.247 39.957 38.460 0.417 0.000 1.308 793 Y HN 1.299 nan 8.280 nan 0.000 0.461 794 G N 2.001 111.189 108.800 0.645 0.000 2.552 794 G HA2 0.534 4.384 3.960 -0.184 0.000 0.288 794 G HA3 0.534 4.384 3.960 -0.184 0.000 0.288 794 G C -2.294 172.869 174.900 0.437 0.000 1.358 794 G CA -0.747 44.670 45.100 0.529 0.000 1.305 794 G HN 1.189 nan 8.290 nan 0.000 0.602 795 Y N -0.291 120.080 120.300 0.118 0.000 2.624 795 Y HA 0.830 5.270 4.550 -0.184 0.000 0.334 795 Y C -0.966 174.746 175.900 -0.313 0.000 1.155 795 Y CA -1.979 55.791 58.100 -0.550 0.000 1.046 795 Y CB 1.896 39.885 38.460 -0.784 0.000 1.316 795 Y HN 0.555 nan 8.280 nan 0.000 0.457 796 M N 3.520 122.915 119.600 -0.341 0.000 2.205 796 M HA 0.564 4.933 4.480 -0.184 0.000 0.344 796 M C -1.979 174.381 176.300 0.100 0.000 1.085 796 M CA -1.021 54.287 55.300 0.014 0.000 1.001 796 M CB 1.430 34.076 32.600 0.077 0.000 1.626 796 M HN 0.761 nan 8.290 nan 0.000 0.442 797 L N 7.439 128.737 121.223 0.125 0.000 2.257 797 L HA 0.623 4.853 4.340 -0.184 0.000 0.290 797 L C -1.582 175.221 176.870 -0.110 0.000 1.044 797 L CA 0.226 55.035 54.840 -0.053 0.000 0.810 797 L CB 0.267 42.320 42.059 -0.010 0.000 1.193 797 L HN 0.738 nan 8.230 nan 0.000 0.425 798 I N 8.251 128.731 120.570 -0.149 0.000 2.437 798 I HA 0.426 4.486 4.170 -0.184 0.000 0.279 798 I C -2.282 173.701 176.117 -0.223 0.000 1.028 798 I CA -1.542 59.699 61.300 -0.098 0.000 1.142 798 I CB 1.399 39.488 38.000 0.149 0.000 1.266 798 I HN 0.506 nan 8.210 nan 0.000 0.461 799 P HA 0.377 nan 4.420 nan 0.000 0.285 799 P C -0.605 176.566 177.300 -0.216 0.000 1.285 799 P CA -0.529 62.335 63.100 -0.393 0.000 0.854 799 P CB 0.720 32.051 31.700 -0.616 0.000 1.180 800 N N -2.861 115.771 118.700 -0.113 0.000 2.708 800 N HA -0.118 4.512 4.740 -0.184 0.000 0.249 800 N C -0.126 175.421 175.510 0.062 0.000 1.097 800 N CA 1.231 54.290 53.050 0.014 0.000 0.710 800 N CB -2.250 36.296 38.487 0.099 0.000 1.032 800 N HN 0.423 nan 8.380 nan 0.000 0.551 801 V N -3.482 116.487 119.914 0.090 0.000 2.914 801 V HA 0.786 4.796 4.120 -0.184 0.000 0.314 801 V C 0.302 176.526 176.094 0.216 0.000 1.084 801 V CA -1.244 61.135 62.300 0.131 0.000 0.963 801 V CB 2.449 34.354 31.823 0.137 0.000 1.025 801 V HN 0.143 nan 8.190 nan 0.000 0.432 802 D N 2.104 122.593 120.400 0.149 0.000 2.398 802 D HA 0.222 4.752 4.640 -0.184 0.000 0.247 802 D C 1.115 177.429 176.300 0.022 0.000 1.227 802 D CA -0.331 53.764 54.000 0.159 0.000 0.980 802 D CB 0.862 41.706 40.800 0.073 0.000 1.106 802 D HN 0.661 nan 8.370 nan 0.000 0.493 803 R N -0.070 120.346 120.500 -0.140 0.000 2.094 803 R HA -0.215 4.015 4.340 -0.184 0.000 0.239 803 R C 2.102 178.173 176.300 -0.381 0.000 1.137 803 R CA 2.064 57.795 56.100 -0.614 0.000 0.943 803 R CB -0.741 29.275 30.300 -0.473 0.000 0.850 803 R HN 0.614 nan 8.270 nan 0.000 0.433 804 A N -0.498 122.199 122.820 -0.205 0.000 1.933 804 A HA -0.138 4.072 4.320 -0.184 0.000 0.218 804 A C 2.141 179.644 177.584 -0.134 0.000 1.175 804 A CA 2.040 53.985 52.037 -0.153 0.000 0.628 804 A CB -0.690 18.252 19.000 -0.097 0.000 0.814 804 A HN 0.473 nan 8.150 nan 0.000 0.444 805 T N -1.034 113.464 114.554 -0.092 0.000 2.857 805 T HA -0.059 4.181 4.350 -0.184 0.000 0.266 805 T C 1.579 176.237 174.700 -0.070 0.000 1.048 805 T CA 1.338 63.401 62.100 -0.062 0.000 1.139 805 T CB -0.334 68.529 68.868 -0.009 0.000 0.874 805 T HN 0.510 nan 8.240 nan 0.000 0.455 806 F N 3.013 122.812 119.950 -0.252 0.000 2.146 806 F HA -0.065 4.352 4.527 -0.183 0.000 0.298 806 F C 1.994 177.620 175.800 -0.290 0.000 1.096 806 F CA 0.998 58.836 58.000 -0.271 0.000 1.275 806 F CB -0.449 38.275 39.000 -0.460 0.000 1.008 806 F HN 0.013 nan 8.300 nan 0.000 0.480 807 N N 0.541 119.009 118.700 -0.387 0.000 2.166 807 N HA -0.229 4.401 4.740 -0.184 0.000 0.186 807 N C 1.871 177.152 175.510 -0.383 0.000 1.019 807 N CA 1.530 54.325 53.050 -0.426 0.000 0.856 807 N CB -0.640 37.694 38.487 -0.256 0.000 0.993 807 N HN 0.521 nan 8.380 nan 0.000 0.426 808 Q N 0.097 119.729 119.800 -0.281 0.000 2.123 808 Q HA 0.076 4.306 4.340 -0.184 0.000 0.199 808 Q C 2.010 177.850 176.000 -0.266 0.000 0.966 808 Q CA 0.979 56.646 55.803 -0.225 0.000 0.845 808 Q CB 0.094 28.739 28.738 -0.154 0.000 0.907 808 Q HN 0.300 nan 8.270 nan 0.000 0.439 809 M N 0.233 119.648 119.600 -0.309 0.000 2.156 809 M HA -0.085 4.285 4.480 -0.184 0.000 0.264 809 M C 2.189 178.206 176.300 -0.472 0.000 1.067 809 M CA 1.265 56.380 55.300 -0.310 0.000 1.131 809 M CB -0.276 32.184 32.600 -0.234 0.000 1.368 809 M HN 0.450 nan 8.290 nan 0.000 0.416 810 I N -1.986 118.140 120.570 -0.739 0.000 2.614 810 I HA -0.190 3.869 4.170 -0.184 0.000 0.258 810 I C 1.916 177.496 176.117 -0.895 0.000 1.189 810 I CA 1.380 61.989 61.300 -1.152 0.000 1.462 810 I CB -0.360 36.815 38.000 -1.375 0.000 1.092 810 I HN 0.083 nan 8.210 nan 0.000 0.442 811 K N 1.524 121.615 120.400 -0.517 0.000 2.167 811 K HA -0.027 4.183 4.320 -0.184 0.000 0.203 811 K C 1.980 178.443 176.600 -0.230 0.000 1.052 811 K CA 1.260 57.361 56.287 -0.309 0.000 0.956 811 K CB -0.045 32.325 32.500 -0.218 0.000 0.735 811 K HN 0.467 nan 8.250 nan 0.000 0.451 812 E N -0.171 119.886 120.200 -0.238 0.000 2.152 812 E HA -0.057 4.183 4.350 -0.184 0.000 0.192 812 E C 1.013 177.535 176.600 -0.130 0.000 0.983 812 E CA 0.689 56.995 56.400 -0.157 0.000 0.818 812 E CB 0.101 29.711 29.700 -0.150 0.000 0.758 812 E HN 0.192 nan 8.360 nan 0.000 0.467 813 L N 1.108 122.215 121.223 -0.194 0.000 2.627 813 L HA 0.028 4.258 4.340 -0.184 0.000 0.232 813 L C 1.727 178.684 176.870 0.145 0.000 1.150 813 L CA -0.075 54.742 54.840 -0.038 0.000 0.917 813 L CB 0.096 42.138 42.059 -0.028 0.000 1.104 813 L HN -0.021 nan 8.230 nan 0.000 0.445 814 E N 0.961 121.183 120.200 0.036 0.000 2.396 814 E HA -0.158 4.082 4.350 -0.184 0.000 0.200 814 E C 1.372 178.119 176.600 0.246 0.000 1.023 814 E CA 1.021 57.550 56.400 0.216 0.000 0.857 814 E CB 0.069 29.822 29.700 0.089 0.000 0.775 814 E HN 0.452 nan 8.360 nan 0.000 0.525 815 S N -2.264 113.542 115.700 0.177 0.000 2.952 815 S HA 0.132 4.492 4.470 -0.184 0.000 0.251 815 S C 1.259 175.928 174.600 0.114 0.000 1.021 815 S CA 0.094 58.375 58.200 0.135 0.000 1.067 815 S CB 0.033 63.293 63.200 0.100 0.000 1.002 815 S HN 0.141 nan 8.310 nan 0.000 0.574 816 S N 1.424 117.201 115.700 0.128 0.000 2.406 816 S HA 0.149 4.509 4.470 -0.184 0.000 0.228 816 S C 0.788 175.292 174.600 -0.160 0.000 1.020 816 S CA -0.096 58.123 58.200 0.031 0.000 0.965 816 S CB -0.548 62.711 63.200 0.099 0.000 0.798 816 S HN 0.600 nan 8.310 nan 0.000 0.488 817 L N 2.863 123.869 121.223 -0.363 0.000 2.530 817 L HA 0.112 4.342 4.340 -0.184 0.000 0.273 817 L C 0.607 177.337 176.870 -0.232 0.000 1.141 817 L CA -0.080 54.432 54.840 -0.547 0.000 0.905 817 L CB 0.375 42.032 42.059 -0.671 0.000 1.202 817 L HN 0.257 nan 8.230 nan 0.000 0.473 818 I N 2.695 123.154 120.570 -0.186 0.000 2.703 818 I HA 0.118 4.178 4.170 -0.184 0.000 0.259 818 I C 0.687 176.750 176.117 -0.090 0.000 1.151 818 I CA 0.822 62.077 61.300 -0.075 0.000 1.470 818 I CB -0.334 37.674 38.000 0.013 0.000 1.112 818 I HN 0.606 nan 8.210 nan 0.000 0.437 819 E N 0.296 120.420 120.200 -0.126 0.000 2.393 819 E HA 0.271 4.510 4.350 -0.184 0.000 0.282 819 E C -1.041 175.503 176.600 -0.093 0.000 1.096 819 E CA -0.428 55.920 56.400 -0.087 0.000 0.866 819 E CB 0.877 30.550 29.700 -0.046 0.000 1.232 819 E HN 0.120 nan 8.360 nan 0.000 0.431 820 N N 3.192 121.854 118.700 -0.063 0.000 2.785 820 N HA 0.189 4.819 4.740 -0.184 0.000 0.224 820 N C -1.326 174.157 175.510 -0.045 0.000 1.448 820 N CA -0.116 52.902 53.050 -0.054 0.000 0.748 820 N CB -0.063 38.373 38.487 -0.083 0.000 1.385 820 N HN 0.591 nan 8.380 nan 0.000 0.538 821 N N 0.215 118.901 118.700 -0.023 0.000 3.201 821 N HA 0.164 4.794 4.740 -0.184 0.000 0.344 821 N C 0.616 176.099 175.510 -0.045 0.000 1.465 821 N CA -0.561 52.464 53.050 -0.042 0.000 0.731 821 N CB 0.506 38.975 38.487 -0.030 0.000 1.677 821 N HN 0.094 nan 8.380 nan 0.000 0.631 822 E N -0.139 120.014 120.200 -0.077 0.000 2.338 822 E HA -0.128 4.112 4.350 -0.184 0.000 0.197 822 E C 1.149 177.769 176.600 0.032 0.000 1.007 822 E CA 1.847 58.177 56.400 -0.117 0.000 0.849 822 E CB -0.487 29.117 29.700 -0.159 0.000 0.774 822 E HN 0.781 nan 8.360 nan 0.000 0.506 823 T N -2.218 112.381 114.554 0.075 0.000 2.964 823 T HA 0.323 4.563 4.350 -0.184 0.000 0.249 823 T C 0.451 175.277 174.700 0.210 0.000 1.000 823 T CA -0.312 61.879 62.100 0.152 0.000 0.992 823 T CB 0.224 69.147 68.868 0.092 0.000 1.087 823 T HN 0.072 nan 8.240 nan 0.000 0.489 824 L N 1.305 122.619 121.223 0.152 0.000 2.431 824 L HA 0.645 4.875 4.340 -0.184 0.000 0.266 824 L C -1.828 175.130 176.870 0.148 0.000 0.978 824 L CA -0.539 54.397 54.840 0.160 0.000 0.822 824 L CB 2.361 44.468 42.059 0.079 0.000 1.310 824 L HN 0.172 nan 8.230 nan 0.000 0.409 825 Q N 2.868 122.800 119.800 0.220 0.000 2.271 825 Q HA 0.738 4.968 4.340 -0.184 0.000 0.268 825 Q C -1.579 174.576 176.000 0.260 0.000 1.021 825 Q CA -0.665 55.266 55.803 0.213 0.000 0.802 825 Q CB 2.365 31.303 28.738 0.334 0.000 1.282 825 Q HN 0.648 nan 8.270 nan 0.000 0.431 826 S N 1.392 117.074 115.700 -0.031 0.000 2.560 826 S HA 0.599 4.959 4.470 -0.184 0.000 0.283 826 S C -1.786 172.565 174.600 -0.415 0.000 1.141 826 S CA -0.629 57.496 58.200 -0.125 0.000 0.902 826 S CB 1.632 64.908 63.200 0.126 0.000 1.104 826 S HN 0.583 nan 8.310 nan 0.000 0.454 827 V N 4.178 123.726 119.914 -0.611 0.000 2.823 827 V HA 0.906 4.916 4.120 -0.184 0.000 0.312 827 V C -1.723 174.328 176.094 -0.071 0.000 1.072 827 V CA -0.612 61.421 62.300 -0.444 0.000 0.937 827 V CB 1.829 33.248 31.823 -0.673 0.000 1.013 827 V HN 1.072 nan 8.190 nan 0.000 0.430 828 Y N 3.344 123.528 120.300 -0.192 0.000 2.376 828 Y HA 0.658 5.097 4.550 -0.184 0.000 0.340 828 Y C -0.680 175.078 175.900 -0.236 0.000 0.965 828 Y CA -0.936 57.002 58.100 -0.270 0.000 1.078 828 Y CB 1.935 40.182 38.460 -0.355 0.000 1.193 828 Y HN 0.853 nan 8.280 nan 0.000 0.452 829 D N 5.037 124.975 120.400 -0.770 0.000 2.467 829 D HA 0.326 4.856 4.640 -0.184 0.000 0.220 829 D C 0.691 176.338 176.300 -1.090 0.000 1.103 829 D CA 0.370 53.966 54.000 -0.673 0.000 0.886 829 D CB 1.316 41.922 40.800 -0.323 0.000 1.025 829 D HN 0.840 nan 8.370 nan 0.000 0.514 830 A N 4.777 126.928 122.820 -1.116 0.000 1.940 830 A HA -0.187 4.023 4.320 -0.184 0.000 0.219 830 A C 2.022 179.376 177.584 -0.385 0.000 1.176 830 A CA 1.158 52.707 52.037 -0.814 0.000 0.631 830 A CB -0.158 18.634 19.000 -0.346 0.000 0.814 830 A HN 0.532 nan 8.150 nan 0.000 0.446 831 K N -0.710 119.513 120.400 -0.296 0.000 2.097 831 K HA -0.158 4.052 4.320 -0.184 0.000 0.206 831 K C 2.107 178.616 176.600 -0.153 0.000 1.049 831 K CA 1.652 57.835 56.287 -0.174 0.000 0.933 831 K CB -0.154 32.264 32.500 -0.136 0.000 0.717 831 K HN 0.635 nan 8.250 nan 0.000 0.442 832 Q N -0.901 118.782 119.800 -0.194 0.000 2.376 832 Q HA 0.049 4.278 4.340 -0.184 0.000 0.206 832 Q C 0.639 176.568 176.000 -0.119 0.000 0.921 832 Q CA 0.491 56.216 55.803 -0.130 0.000 0.911 832 Q CB 0.790 29.463 28.738 -0.108 0.000 1.032 832 Q HN 0.501 nan 8.270 nan 0.000 0.510 833 G N 1.180 109.845 108.800 -0.224 0.000 2.212 833 G HA2 -0.211 3.639 3.960 -0.184 0.000 0.255 833 G HA3 -0.211 3.639 3.960 -0.184 0.000 0.255 833 G C -0.298 174.557 174.900 -0.075 0.000 1.062 833 G CA 0.061 45.082 45.100 -0.131 0.000 0.815 833 G HN 0.175 nan 8.290 nan 0.000 0.497 834 V N 0.709 120.510 119.914 -0.188 0.000 2.555 834 V HA 0.740 4.749 4.120 -0.184 0.000 0.302 834 V C 0.079 176.225 176.094 0.088 0.000 1.038 834 V CA -1.027 61.309 62.300 0.060 0.000 0.887 834 V CB 1.738 33.593 31.823 0.054 0.000 0.991 834 V HN 0.326 nan 8.190 nan 0.000 0.434 835 W N 1.959 123.475 121.300 0.361 0.000 2.666 835 W HA 0.703 5.252 4.660 -0.184 0.000 0.334 835 W C 0.247 176.977 176.519 0.351 0.000 1.051 835 W CA -0.814 56.775 57.345 0.407 0.000 1.224 835 W CB 2.538 32.291 29.460 0.489 0.000 1.405 835 W HN 0.722 nan 8.180 nan 0.000 0.513 836 G N 3.023 112.184 108.800 0.601 0.000 2.487 836 G HA2 0.743 4.593 3.960 -0.184 0.000 0.314 836 G HA3 0.743 4.593 3.960 -0.184 0.000 0.314 836 G C -1.431 173.913 174.900 0.740 0.000 1.267 836 G CA -0.508 45.004 45.100 0.686 0.000 0.937 836 G HN 0.354 nan 8.290 nan 0.000 0.481 837 I N 1.361 122.308 120.570 0.627 0.000 2.686 837 I HA 0.459 4.519 4.170 -0.184 0.000 0.295 837 I C -0.760 175.664 176.117 0.513 0.000 1.114 837 I CA -1.155 60.468 61.300 0.538 0.000 1.038 837 I CB 2.847 41.036 38.000 0.315 0.000 1.238 837 I HN 0.151 nan 8.210 nan 0.000 0.420 838 V N 5.150 125.338 119.914 0.458 0.000 2.482 838 V HA 0.401 4.411 4.120 -0.184 0.000 0.295 838 V C -0.469 175.864 176.094 0.399 0.000 1.026 838 V CA -0.769 61.767 62.300 0.393 0.000 0.856 838 V CB 1.919 33.930 31.823 0.313 0.000 1.001 838 V HN 0.608 nan 8.190 nan 0.000 0.424 839 K N 3.572 124.217 120.400 0.408 0.000 2.307 839 K HA 0.449 4.659 4.320 -0.184 0.000 0.263 839 K C -0.507 176.239 176.600 0.245 0.000 0.973 839 K CA -0.580 55.907 56.287 0.332 0.000 0.846 839 K CB 1.863 34.558 32.500 0.325 0.000 1.100 839 K HN 0.608 nan 8.250 nan 0.000 0.438 840 Y N 0.981 121.332 120.300 0.086 0.000 2.482 840 Y HA -0.047 4.393 4.550 -0.184 0.000 0.270 840 Y C 0.456 176.269 175.900 -0.145 0.000 1.152 840 Y CA 0.258 58.280 58.100 -0.131 0.000 1.292 840 Y CB 0.445 38.820 38.460 -0.141 0.000 1.070 840 Y HN 0.658 nan 8.280 nan 0.000 0.528 841 D N -3.050 117.401 120.400 0.085 0.000 2.592 841 D HA 0.120 4.650 4.640 -0.184 0.000 0.263 841 D C -0.518 175.815 176.300 0.056 0.000 1.132 841 D CA -0.684 53.339 54.000 0.039 0.000 0.996 841 D CB 0.544 41.371 40.800 0.045 0.000 1.442 841 D HN -0.238 nan 8.370 nan 0.000 0.486 842 D N -0.265 120.156 120.400 0.036 0.000 2.370 842 D HA 0.084 4.614 4.640 -0.184 0.000 0.230 842 D C 0.241 176.556 176.300 0.025 0.000 1.143 842 D CA 0.093 54.118 54.000 0.041 0.000 0.834 842 D CB -0.067 40.749 40.800 0.026 0.000 0.944 842 D HN 0.422 nan 8.370 nan 0.000 0.504 843 S N -0.846 114.867 115.700 0.021 0.000 2.600 843 S HA 0.230 4.590 4.470 -0.184 0.000 0.265 843 S C 0.435 175.027 174.600 -0.014 0.000 1.325 843 S CA -0.752 57.448 58.200 0.000 0.000 1.002 843 S CB 1.708 64.907 63.200 -0.000 0.000 0.921 843 S HN -0.115 nan 8.310 nan 0.000 0.554 844 V N 2.477 122.368 119.914 -0.038 0.000 2.408 844 V HA 0.297 4.307 4.120 -0.184 0.000 0.267 844 V C 0.088 176.127 176.094 -0.093 0.000 1.047 844 V CA -0.259 61.999 62.300 -0.069 0.000 0.937 844 V CB 0.472 32.248 31.823 -0.079 0.000 0.999 844 V HN 0.924 nan 8.190 nan 0.000 0.472 845 S N 3.511 119.140 115.700 -0.120 0.000 2.433 845 S HA 0.410 4.769 4.470 -0.184 0.000 0.310 845 S C 0.210 174.662 174.600 -0.247 0.000 1.097 845 S CA -0.471 57.638 58.200 -0.152 0.000 1.103 845 S CB 1.309 64.431 63.200 -0.129 0.000 0.992 845 S HN 0.757 nan 8.310 nan 0.000 0.469 846 T N 4.760 119.158 114.554 -0.259 0.000 2.733 846 T HA 0.367 4.607 4.350 -0.184 0.000 0.294 846 T C -0.026 174.401 174.700 -0.454 0.000 0.956 846 T CA -0.416 61.468 62.100 -0.359 0.000 0.987 846 T CB -0.000 68.708 68.868 -0.266 0.000 0.920 846 T HN 0.337 nan 8.240 nan 0.000 0.470 847 I N 2.605 122.701 120.570 -0.789 0.000 2.359 847 I HA 0.245 4.305 4.170 -0.184 0.000 0.294 847 I C 1.199 176.810 176.117 -0.843 0.000 0.987 847 I CA -0.493 60.273 61.300 -0.891 0.000 1.225 847 I CB 0.926 38.110 38.000 -1.361 0.000 1.366 847 I HN 0.720 nan 8.210 nan 0.000 0.466 848 S N 4.583 120.041 115.700 -0.404 0.000 3.364 848 S HA -0.294 4.066 4.470 -0.184 0.000 0.361 848 S C 1.041 175.516 174.600 -0.208 0.000 1.107 848 S CA 1.288 59.365 58.200 -0.205 0.000 1.029 848 S CB -1.498 61.702 63.200 0.001 0.000 0.912 848 S HN 0.924 nan 8.310 nan 0.000 0.513 849 N N -0.639 117.897 118.700 -0.273 0.000 2.735 849 N HA -0.271 4.359 4.740 -0.184 0.000 0.248 849 N C 0.442 175.849 175.510 -0.173 0.000 1.083 849 N CA 1.367 54.297 53.050 -0.200 0.000 0.703 849 N CB -0.567 37.856 38.487 -0.108 0.000 1.005 849 N HN 0.797 nan 8.380 nan 0.000 0.550 850 Q N -1.336 118.290 119.800 -0.291 0.000 2.360 850 Q HA 0.178 4.408 4.340 -0.184 0.000 0.261 850 Q C 0.142 176.045 176.000 -0.162 0.000 0.802 850 Q CA 0.716 56.452 55.803 -0.113 0.000 0.983 850 Q CB 0.671 29.468 28.738 0.098 0.000 1.211 850 Q HN 0.426 nan 8.270 nan 0.000 0.523 851 F N -0.887 118.769 119.950 -0.491 0.000 2.789 851 F HA 0.635 5.051 4.527 -0.184 0.000 0.319 851 F C -1.615 173.807 175.800 -0.629 0.000 1.168 851 F CA -1.262 56.312 58.000 -0.709 0.000 0.934 851 F CB 1.315 39.642 39.000 -1.122 0.000 1.375 851 F HN -0.354 nan 8.300 nan 0.000 0.480 852 Q N 1.452 120.958 119.800 -0.489 0.000 2.323 852 Q HA 0.663 4.892 4.340 -0.184 0.000 0.271 852 Q C -1.456 174.361 176.000 -0.305 0.000 1.048 852 Q CA -1.302 54.265 55.803 -0.393 0.000 0.792 852 Q CB 3.291 31.841 28.738 -0.314 0.000 1.280 852 Q HN 0.702 nan 8.270 nan 0.000 0.441 853 V N 0.829 120.601 119.914 -0.236 0.000 2.483 853 V HA 0.487 4.497 4.120 -0.184 0.000 0.295 853 V C 0.132 176.149 176.094 -0.128 0.000 1.035 853 V CA -0.576 61.582 62.300 -0.236 0.000 0.896 853 V CB 0.960 32.422 31.823 -0.602 0.000 0.986 853 V HN 0.820 nan 8.190 nan 0.000 0.447 854 L N 1.042 122.266 121.223 0.001 0.000 2.878 854 L HA 0.520 4.750 4.340 -0.184 0.000 0.253 854 L C 0.850 177.774 176.870 0.089 0.000 1.135 854 L CA 0.085 54.937 54.840 0.021 0.000 0.943 854 L CB 0.027 42.076 42.059 -0.016 0.000 1.307 854 L HN 0.563 nan 8.230 nan 0.000 0.545 855 K N 1.556 122.083 120.400 0.211 0.000 2.203 855 K HA 0.439 4.649 4.320 -0.184 0.000 0.251 855 K C -0.373 176.447 176.600 0.367 0.000 0.944 855 K CA -0.858 55.550 56.287 0.202 0.000 0.829 855 K CB 2.493 35.011 32.500 0.030 0.000 1.125 855 K HN -0.047 nan 8.250 nan 0.000 0.430 856 R N 0.944 121.591 120.500 0.245 0.000 2.570 856 R HA 0.287 4.517 4.340 -0.184 0.000 0.277 856 R C -0.017 176.497 176.300 0.357 0.000 1.039 856 R CA 0.808 57.042 56.100 0.225 0.000 1.065 856 R CB 0.242 30.559 30.300 0.029 0.000 0.964 856 R HN 0.808 nan 8.270 nan 0.000 0.428 857 G N 1.266 110.311 108.800 0.408 0.000 2.340 857 G HA2 0.105 3.955 3.960 -0.184 0.000 0.282 857 G HA3 0.105 3.955 3.960 -0.184 0.000 0.282 857 G C -1.702 173.249 174.900 0.085 0.000 1.312 857 G CA -0.441 44.762 45.100 0.173 0.000 0.942 857 G HN 0.558 nan 8.290 nan 0.000 0.495 858 V N 0.527 120.288 119.914 -0.255 0.000 2.459 858 V HA 0.745 4.755 4.120 -0.184 0.000 0.295 858 V C -0.982 175.047 176.094 -0.109 0.000 1.029 858 V CA -0.635 61.624 62.300 -0.068 0.000 0.874 858 V CB 1.042 32.793 31.823 -0.120 0.000 0.985 858 V HN 0.656 nan 8.190 nan 0.000 0.438 859 Y N 1.227 121.627 120.300 0.166 0.000 2.499 859 Y HA 0.730 5.170 4.550 -0.183 0.000 0.347 859 Y C 0.329 176.362 175.900 0.222 0.000 0.987 859 Y CA -0.993 57.246 58.100 0.231 0.000 1.044 859 Y CB 2.544 41.191 38.460 0.312 0.000 1.245 859 Y HN 0.522 nan 8.280 nan 0.000 0.461 860 T N 4.072 118.839 114.554 0.354 0.000 3.050 860 T HA 0.614 4.854 4.350 -0.184 0.000 0.310 860 T C -0.832 174.029 174.700 0.269 0.000 0.978 860 T CA -0.390 61.889 62.100 0.298 0.000 1.013 860 T CB 0.312 69.294 68.868 0.190 0.000 1.000 860 T HN 0.374 nan 8.240 nan 0.000 0.447 861 I N 2.439 123.209 120.570 0.334 0.000 2.569 861 I HA 0.615 4.675 4.170 -0.184 0.000 0.296 861 I C -0.004 176.351 176.117 0.397 0.000 1.028 861 I CA -0.948 60.508 61.300 0.260 0.000 1.082 861 I CB 2.263 40.312 38.000 0.081 0.000 1.264 861 I HN 0.323 nan 8.210 nan 0.000 0.429 862 R N 5.174 125.844 120.500 0.283 0.000 2.534 862 R HA 0.448 4.678 4.340 -0.184 0.000 0.301 862 R C -1.065 175.388 176.300 0.254 0.000 0.961 862 R CA -0.819 55.449 56.100 0.281 0.000 0.871 862 R CB 1.518 31.900 30.300 0.137 0.000 1.170 862 R HN 0.557 nan 8.270 nan 0.000 0.446 863 K N 3.370 123.961 120.400 0.318 0.000 2.248 863 K HA 0.145 4.355 4.320 -0.184 0.000 0.281 863 K C -0.933 175.633 176.600 -0.057 0.000 1.054 863 K CA -0.336 55.952 56.287 0.002 0.000 0.903 863 K CB 0.999 33.613 32.500 0.191 0.000 1.077 863 K HN 0.569 nan 8.250 nan 0.000 0.474 864 E N 4.116 124.220 120.200 -0.160 0.000 2.173 864 E HA 0.156 4.396 4.350 -0.184 0.000 0.249 864 E C 0.596 177.130 176.600 -0.110 0.000 0.923 864 E CA -0.283 56.064 56.400 -0.087 0.000 0.754 864 E CB 1.223 30.887 29.700 -0.060 0.000 1.177 864 E HN 1.020 nan 8.360 nan 0.000 0.430 865 G N 4.653 113.408 108.800 -0.075 0.000 2.686 865 G HA2 -0.395 3.455 3.960 -0.184 0.000 0.329 865 G HA3 -0.395 3.455 3.960 -0.184 0.000 0.329 865 G C 0.629 175.473 174.900 -0.093 0.000 1.187 865 G CA 0.650 45.718 45.100 -0.053 0.000 0.965 865 G HN 0.545 nan 8.290 nan 0.000 0.549 866 D N 1.852 122.210 120.400 -0.070 0.000 2.350 866 D HA 0.293 4.822 4.640 -0.184 0.000 0.213 866 D C 1.063 177.312 176.300 -0.085 0.000 1.031 866 D CA 0.672 54.645 54.000 -0.046 0.000 0.861 866 D CB 0.467 41.273 40.800 0.010 0.000 0.926 866 D HN 0.428 nan 8.370 nan 0.000 0.520 867 E N -0.733 119.371 120.200 -0.160 0.000 2.232 867 E HA 0.356 4.596 4.350 -0.184 0.000 0.265 867 E C -1.240 175.151 176.600 -0.348 0.000 1.001 867 E CA -0.533 55.788 56.400 -0.132 0.000 0.870 867 E CB 1.200 30.866 29.700 -0.056 0.000 1.175 867 E HN -0.129 nan 8.360 nan 0.000 0.407 868 Y N 0.900 121.165 120.300 -0.059 0.000 2.329 868 Y HA 0.358 4.798 4.550 -0.184 0.000 0.328 868 Y C -0.665 175.087 175.900 -0.247 0.000 0.992 868 Y CA -1.063 56.932 58.100 -0.175 0.000 1.151 868 Y CB 1.530 39.774 38.460 -0.361 0.000 1.150 868 Y HN 0.178 nan 8.280 nan 0.000 0.450 869 K N 3.761 124.147 120.400 -0.023 0.000 2.234 869 K HA 0.541 4.750 4.320 -0.184 0.000 0.282 869 K C -1.035 175.516 176.600 -0.083 0.000 1.039 869 K CA 0.001 56.262 56.287 -0.043 0.000 0.928 869 K CB 0.455 32.956 32.500 0.002 0.000 1.039 869 K HN 0.551 nan 8.250 nan 0.000 0.470 870 I N 1.747 122.247 120.570 -0.117 0.000 2.474 870 I HA 0.496 4.556 4.170 -0.184 0.000 0.294 870 I C -0.570 175.559 176.117 0.021 0.000 1.005 870 I CA -0.824 60.416 61.300 -0.100 0.000 1.113 870 I CB 2.240 40.103 38.000 -0.230 0.000 1.289 870 I HN 0.541 nan 8.210 nan 0.000 0.436 871 A N 5.991 128.866 122.820 0.092 0.000 2.483 871 A HA 0.545 4.755 4.320 -0.184 0.000 0.308 871 A C -1.456 176.208 177.584 0.134 0.000 1.291 871 A CA -0.364 51.731 52.037 0.097 0.000 0.774 871 A CB 0.295 19.338 19.000 0.073 0.000 1.134 871 A HN 0.635 nan 8.150 nan 0.000 0.471 872 Y N 2.291 122.577 120.300 -0.023 0.000 2.377 872 Y HA 0.685 5.125 4.550 -0.183 0.000 0.339 872 Y C -1.588 174.288 175.900 -0.039 0.000 1.011 872 Y CA -1.236 56.769 58.100 -0.159 0.000 1.093 872 Y CB 1.438 39.743 38.460 -0.258 0.000 1.201 872 Y HN 0.612 nan 8.280 nan 0.000 0.455 873 Y N 5.638 125.251 120.300 -1.145 0.000 2.421 873 Y HA 0.357 4.797 4.550 -0.184 0.000 0.339 873 Y C -1.417 173.862 175.900 -1.035 0.000 0.996 873 Y CA -1.461 56.131 58.100 -0.847 0.000 1.046 873 Y CB 1.590 39.793 38.460 -0.428 0.000 1.226 873 Y HN 0.787 nan 8.280 nan 0.000 0.445 874 N N 7.639 125.587 118.700 -1.252 0.000 2.546 874 N HA 0.315 4.945 4.740 -0.184 0.000 0.238 874 N C -2.214 172.685 175.510 -1.019 0.000 0.984 874 N CA -2.091 50.477 53.050 -0.803 0.000 0.935 874 N CB 1.422 39.720 38.487 -0.315 0.000 1.122 874 N HN 0.338 nan 8.380 nan 0.000 0.510 875 P HA -0.154 nan 4.420 nan 0.000 0.218 875 P C 0.530 177.670 177.300 -0.266 0.000 1.148 875 P CA 1.194 63.962 63.100 -0.552 0.000 0.822 875 P CB 0.351 31.741 31.700 -0.518 0.000 0.784 876 E N -0.932 119.189 120.200 -0.130 0.000 2.047 876 E HA -0.113 4.127 4.350 -0.184 0.000 0.191 876 E C 1.724 178.292 176.600 -0.054 0.000 0.987 876 E CA 1.959 58.347 56.400 -0.021 0.000 0.799 876 E CB -0.437 29.298 29.700 0.058 0.000 0.752 876 E HN 0.321 nan 8.360 nan 0.000 0.449 877 T N -2.163 112.333 114.554 -0.098 0.000 3.081 877 T HA 0.053 4.293 4.350 -0.184 0.000 0.250 877 T C 0.267 174.916 174.700 -0.085 0.000 1.100 877 T CA -0.104 61.958 62.100 -0.065 0.000 1.038 877 T CB 0.163 69.005 68.868 -0.044 0.000 0.962 877 T HN 0.094 nan 8.240 nan 0.000 0.516 878 Q N 0.752 120.432 119.800 -0.200 0.000 2.463 878 Q HA -0.158 4.072 4.340 -0.184 0.000 0.299 878 Q C -0.771 175.210 176.000 -0.032 0.000 1.353 878 Q CA 0.715 56.444 55.803 -0.123 0.000 0.828 878 Q CB -1.645 27.139 28.738 0.076 0.000 1.157 878 Q HN 0.753 nan 8.270 nan 0.000 0.436 879 E N -0.774 119.306 120.200 -0.200 0.000 2.408 879 E HA 0.534 4.773 4.350 -0.184 0.000 0.275 879 E C -0.667 175.921 176.600 -0.020 0.000 0.935 879 E CA -0.340 56.050 56.400 -0.015 0.000 0.775 879 E CB 2.147 31.854 29.700 0.012 0.000 1.277 879 E HN 0.113 nan 8.360 nan 0.000 0.455 880 S N 0.288 116.063 115.700 0.125 0.000 2.414 880 S HA 0.872 5.231 4.470 -0.184 0.000 0.267 880 S C -0.872 173.889 174.600 0.268 0.000 1.165 880 S CA 0.347 58.676 58.200 0.215 0.000 1.028 880 S CB 0.891 64.207 63.200 0.193 0.000 1.154 880 S HN 0.605 nan 8.310 nan 0.000 0.472 881 A N 0.555 123.527 122.820 0.254 0.000 2.590 881 A HA 0.645 4.855 4.320 -0.184 0.000 0.294 881 A C -3.169 174.436 177.584 0.036 0.000 1.046 881 A CA -1.163 50.933 52.037 0.099 0.000 0.684 881 A CB 0.054 19.052 19.000 -0.003 0.000 1.279 881 A HN 0.556 nan 8.150 nan 0.000 0.415 882 P HA 0.169 nan 4.420 nan 0.000 0.265 882 P C -0.014 177.282 177.300 -0.006 0.000 1.193 882 P CA 0.148 63.255 63.100 0.011 0.000 0.765 882 P CB 0.541 32.247 31.700 0.010 0.000 0.823 883 D N 2.172 122.579 120.400 0.013 0.000 2.154 883 D HA -0.236 4.294 4.640 -0.184 0.000 0.190 883 D C 1.804 178.145 176.300 0.068 0.000 1.003 883 D CA 1.505 55.522 54.000 0.029 0.000 0.849 883 D CB -0.391 40.419 40.800 0.017 0.000 0.942 883 D HN 0.549 nan 8.370 nan 0.000 0.446 884 Q N 1.079 120.911 119.800 0.054 0.000 2.439 884 Q HA -0.149 4.081 4.340 -0.184 0.000 0.211 884 Q C 1.372 177.383 176.000 0.019 0.000 0.978 884 Q CA 1.122 56.956 55.803 0.052 0.000 0.897 884 Q CB -0.325 28.435 28.738 0.036 0.000 0.956 884 Q HN 0.430 nan 8.270 nan 0.000 0.483 885 E N 0.342 120.535 120.200 -0.012 0.000 2.230 885 E HA -0.039 4.201 4.350 -0.184 0.000 0.192 885 E C 1.648 178.203 176.600 -0.075 0.000 0.987 885 E CA 1.164 57.534 56.400 -0.049 0.000 0.841 885 E CB 0.584 30.237 29.700 -0.078 0.000 0.783 885 E HN 0.398 nan 8.360 nan 0.000 0.481 886 V N -2.719 117.154 119.914 -0.068 0.000 3.451 886 V HA 0.335 4.345 4.120 -0.184 0.000 0.288 886 V C -0.146 176.070 176.094 0.202 0.000 1.502 886 V CA -0.521 61.770 62.300 -0.016 0.000 1.026 886 V CB 0.150 31.759 31.823 -0.356 0.000 0.840 886 V HN 0.027 nan 8.190 nan 0.000 0.437 887 F N 1.284 121.225 119.950 -0.014 0.000 2.556 887 F HA 0.801 5.218 4.527 -0.183 0.000 0.314 887 F C -0.692 175.074 175.800 -0.058 0.000 1.106 887 F CA -0.647 57.333 58.000 -0.034 0.000 0.911 887 F CB 1.746 40.714 39.000 -0.053 0.000 1.190 887 F HN -0.110 nan 8.300 nan 0.000 0.448 888 K N 6.066 126.066 120.400 -0.666 0.000 2.498 888 K HA 0.478 4.688 4.320 -0.184 0.000 0.254 888 K C -1.225 175.005 176.600 -0.616 0.000 0.933 888 K CA -0.500 55.519 56.287 -0.445 0.000 0.806 888 K CB 2.219 34.572 32.500 -0.245 0.000 1.301 888 K HN 0.917 nan 8.250 nan 0.000 0.432 889 K N 0.000 120.215 120.400 -0.308 0.000 2.780 889 K HA 0.000 4.210 4.320 -0.184 0.000 0.191 889 K CA 0.000 56.169 56.287 -0.196 0.000 0.838 889 K CB 0.000 32.355 32.500 -0.242 0.000 1.064 889 K HN 0.000 nan 8.250 nan 0.000 0.543