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 3gdi_1_A DATA FIRST_RESID 168 DATA SEQUENCE GSSYSMEQVE GITSEXXXXN ADMFAVAVSL VSGKILYISN QVASIFXXXX DATA SEQUENCE XXXSDAKFVE FLAPHDVSVF HSYTTPYKLP PWSXXXXXXX XXXXXXXEKS DATA SEQUENCE FFCRVSVGKX XXXEIRYQPF RMTPYLVKVX XXXXXXXQLC CLLLAERVHS DATA SEQUENCE GYEAPRIPPE KRIFTTTHTP NCLFQAVDER AVPLLGYLPQ DLIETPVLVQ DATA SEQUENCE LHPSDRPLML AIHKKILQAG GQPFDYSPIR FRTRNGEYIT LDTSWSSFIN DATA SEQUENCE PWSRKISFII GRHKVRVGPL NEDVFAAPPC PEEKTPHPSV QELTEQIHRL DATA SEQUENCE LMQPVP 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 168 G HA2 0.000 nan 3.960 nan 0.000 0.244 168 G HA3 0.000 3.946 3.960 -0.024 0.000 0.244 168 G C 0.000 174.850 174.900 -0.084 0.000 0.946 168 G CA 0.000 45.070 45.100 -0.050 0.000 0.502 169 S N 0.147 115.756 115.700 -0.151 0.000 2.563 169 S HA 0.688 5.144 4.470 -0.024 0.000 0.279 169 S C -0.523 173.829 174.600 -0.413 0.000 1.155 169 S CA 0.181 58.237 58.200 -0.239 0.000 0.928 169 S CB 1.302 64.361 63.200 -0.236 0.000 1.107 169 S HN 1.489 nan 8.310 nan 0.000 0.462 170 S N 4.759 120.258 115.700 -0.336 0.000 2.594 170 S HA 0.564 5.020 4.470 -0.024 0.000 0.322 170 S C 0.215 174.651 174.600 -0.272 0.000 1.085 170 S CA -0.559 57.445 58.200 -0.327 0.000 1.116 170 S CB 0.346 63.455 63.200 -0.153 0.000 0.979 170 S HN 0.669 nan 8.310 nan 0.000 0.465 171 Y N 3.508 123.756 120.300 -0.085 0.000 2.113 171 Y HA 0.042 4.578 4.550 -0.024 0.000 0.269 171 Y C 1.932 177.760 175.900 -0.120 0.000 1.098 171 Y CA 0.598 58.622 58.100 -0.127 0.000 1.083 171 Y CB -1.479 36.864 38.460 -0.195 0.000 0.997 171 Y HN 1.077 nan 8.280 nan 0.000 0.476 172 S N -0.522 115.217 115.700 0.065 0.000 3.175 172 S HA -0.406 4.049 4.470 -0.024 0.000 0.637 172 S C 0.500 175.053 174.600 -0.078 0.000 2.824 172 S CA 0.649 58.840 58.200 -0.016 0.000 3.014 172 S CB -1.148 62.044 63.200 -0.013 0.000 0.331 172 S HN 0.578 nan 8.310 nan 0.000 1.796 173 M N -1.088 118.462 119.600 -0.084 0.000 7.319 173 M HA -0.345 4.121 4.480 -0.024 0.000 0.312 173 M C 1.467 177.639 176.300 -0.213 0.000 0.480 173 M CA 2.239 57.476 55.300 -0.106 0.000 1.311 173 M CB -1.639 30.919 32.600 -0.069 0.000 0.421 173 M HN 0.996 nan 8.290 nan 0.000 0.740 174 E N 0.008 120.101 120.200 -0.179 0.000 2.447 174 E HA 0.009 4.345 4.350 -0.024 0.000 0.195 174 E C 1.507 177.962 176.600 -0.241 0.000 1.028 174 E CA 0.430 56.695 56.400 -0.226 0.000 0.876 174 E CB 0.120 29.741 29.700 -0.131 0.000 0.885 174 E HN 0.522 nan 8.360 nan 0.000 0.500 175 Q N 0.241 119.928 119.800 -0.187 0.000 2.561 175 Q HA -0.085 4.241 4.340 -0.024 0.000 0.217 175 Q C 1.752 177.576 176.000 -0.293 0.000 0.980 175 Q CA 0.991 56.685 55.803 -0.181 0.000 0.927 175 Q CB 0.086 28.779 28.738 -0.074 0.000 0.980 175 Q HN 0.294 nan 8.270 nan 0.000 0.525 176 V N -2.041 117.652 119.914 -0.368 0.000 3.636 176 V HA 0.062 4.168 4.120 -0.024 0.000 0.279 176 V C 0.494 176.371 176.094 -0.362 0.000 1.263 176 V CA 0.084 62.122 62.300 -0.436 0.000 1.182 176 V CB -0.303 31.154 31.823 -0.609 0.000 0.955 176 V HN 0.020 nan 8.190 nan 0.000 0.443 177 E N 2.067 122.089 120.200 -0.296 0.000 2.366 177 E HA 0.595 4.931 4.350 -0.024 0.000 0.266 177 E C 0.567 177.084 176.600 -0.139 0.000 1.051 177 E CA 0.741 57.046 56.400 -0.158 0.000 0.884 177 E CB 1.501 31.127 29.700 -0.123 0.000 1.006 177 E HN 0.524 nan 8.360 nan 0.000 0.417 178 G N 3.243 112.013 108.800 -0.050 0.000 3.853 178 G HA2 -0.010 3.936 3.960 -0.024 0.000 0.236 178 G HA3 -0.010 3.936 3.960 -0.024 0.000 0.236 178 G C -0.134 174.786 174.900 0.033 0.000 3.905 178 G CA -0.747 44.337 45.100 -0.026 0.000 0.533 178 G HN 0.493 nan 8.290 nan 0.000 0.246 179 I N 0.692 121.284 120.570 0.036 0.000 2.880 179 I HA 0.165 4.321 4.170 -0.024 0.000 0.296 179 I C 1.153 177.300 176.117 0.050 0.000 1.220 179 I CA 0.844 62.176 61.300 0.053 0.000 1.435 179 I CB 1.139 39.166 38.000 0.045 0.000 1.339 179 I HN 0.221 nan 8.210 nan 0.000 0.583 180 T N 3.962 118.551 114.554 0.058 0.000 2.990 180 T HA 0.023 4.359 4.350 -0.024 0.000 0.250 180 T C 1.715 176.440 174.700 0.043 0.000 1.041 180 T CA 0.482 62.612 62.100 0.050 0.000 1.010 180 T CB 0.260 69.161 68.868 0.056 0.000 1.003 180 T HN 0.703 nan 8.240 nan 0.000 0.499 181 S N 1.565 117.293 115.700 0.047 0.000 2.359 181 S HA 0.007 4.463 4.470 -0.024 0.000 0.223 181 S C 1.409 176.026 174.600 0.028 0.000 1.039 181 S CA 1.661 59.885 58.200 0.040 0.000 1.042 181 S CB -0.290 62.937 63.200 0.044 0.000 0.915 181 S HN 0.854 nan 8.310 nan 0.000 0.439 188 A N 0.058 122.907 122.820 0.049 0.000 2.235 188 A HA 0.049 4.355 4.320 -0.024 0.000 0.208 188 A C 0.459 178.090 177.584 0.079 0.000 1.172 188 A CA 0.845 52.913 52.037 0.052 0.000 0.786 188 A CB -0.013 19.003 19.000 0.027 0.000 0.804 188 A HN 0.629 nan 8.150 nan 0.000 0.479 189 D N -0.992 119.470 120.400 0.104 0.000 2.431 189 D HA 0.237 4.862 4.640 -0.024 0.000 0.213 189 D C 0.234 176.684 176.300 0.250 0.000 1.130 189 D CA 0.182 54.267 54.000 0.142 0.000 0.834 189 D CB 0.320 41.192 40.800 0.120 0.000 0.985 189 D HN 0.408 nan 8.370 nan 0.000 0.504 190 M N 0.452 120.184 119.600 0.220 0.000 2.613 190 M HA 0.481 4.946 4.480 -0.024 0.000 0.301 190 M C -0.680 175.816 176.300 0.328 0.000 1.205 190 M CA -0.791 54.648 55.300 0.232 0.000 0.950 190 M CB 1.973 34.633 32.600 0.100 0.000 1.585 190 M HN -0.134 nan 8.290 nan 0.000 0.490 191 F N -0.930 119.066 119.950 0.077 0.000 2.744 191 F HA 0.823 5.336 4.527 -0.023 0.000 0.311 191 F C -1.957 173.831 175.800 -0.020 0.000 1.144 191 F CA -1.270 56.737 58.000 0.012 0.000 0.938 191 F CB 0.588 39.577 39.000 -0.018 0.000 1.292 191 F HN 0.598 nan 8.300 nan 0.000 0.444 192 A N 1.631 124.490 122.820 0.064 0.000 2.356 192 A HA 0.931 5.237 4.320 -0.024 0.000 0.323 192 A C -1.582 175.961 177.584 -0.068 0.000 1.119 192 A CA -0.732 51.274 52.037 -0.051 0.000 0.790 192 A CB 1.857 20.902 19.000 0.074 0.000 1.273 192 A HN 1.987 nan 8.150 nan 0.000 0.452 193 V N 0.306 120.152 119.914 -0.113 0.000 2.924 193 V HA 0.702 4.807 4.120 -0.024 0.000 0.300 193 V C -0.758 175.299 176.094 -0.063 0.000 1.227 193 V CA 0.163 62.362 62.300 -0.168 0.000 0.954 193 V CB 1.767 33.441 31.823 -0.250 0.000 1.055 193 V HN 1.883 nan 8.190 nan 0.000 0.429 194 A N 5.790 128.626 122.820 0.026 0.000 2.288 194 A HA 0.874 5.179 4.320 -0.024 0.000 0.320 194 A C -1.051 176.586 177.584 0.089 0.000 1.217 194 A CA -0.509 51.599 52.037 0.120 0.000 0.840 194 A CB 1.591 20.726 19.000 0.224 0.000 1.179 194 A HN 1.187 nan 8.150 nan 0.000 0.504 195 V N 2.353 122.333 119.914 0.111 0.000 2.444 195 V HA 0.355 4.461 4.120 -0.024 0.000 0.294 195 V C 0.743 176.933 176.094 0.160 0.000 1.022 195 V CA -0.597 61.793 62.300 0.149 0.000 0.850 195 V CB 1.702 33.660 31.823 0.225 0.000 0.992 195 V HN 1.020 nan 8.190 nan 0.000 0.426 196 S N 3.967 119.752 115.700 0.142 0.000 2.596 196 S HA 0.022 4.478 4.470 -0.024 0.000 0.298 196 S C 0.942 175.620 174.600 0.131 0.000 1.255 196 S CA -0.277 57.994 58.200 0.119 0.000 1.083 196 S CB 0.157 63.417 63.200 0.101 0.000 0.837 196 S HN 0.639 nan 8.310 nan 0.000 0.499 197 L N 6.326 127.614 121.223 0.107 0.000 2.456 197 L HA 0.085 4.411 4.340 -0.024 0.000 0.224 197 L C 1.632 178.548 176.870 0.077 0.000 1.148 197 L CA 1.310 56.209 54.840 0.097 0.000 0.825 197 L CB -0.105 41.995 42.059 0.068 0.000 0.937 197 L HN 0.710 nan 8.230 nan 0.000 0.450 198 V N -3.015 116.941 119.914 0.070 0.000 2.690 198 V HA 0.024 4.130 4.120 -0.024 0.000 0.240 198 V C 2.169 178.298 176.094 0.058 0.000 1.078 198 V CA 1.237 63.567 62.300 0.051 0.000 1.102 198 V CB 0.280 32.127 31.823 0.041 0.000 0.800 198 V HN 0.284 nan 8.190 nan 0.000 0.479 199 S N 0.045 115.789 115.700 0.072 0.000 2.362 199 S HA 0.190 4.646 4.470 -0.024 0.000 0.221 199 S C 1.738 176.398 174.600 0.100 0.000 1.032 199 S CA 1.366 59.611 58.200 0.074 0.000 0.973 199 S CB 0.075 63.318 63.200 0.073 0.000 0.849 199 S HN 0.949 nan 8.310 nan 0.000 0.465 200 G N 0.933 109.816 108.800 0.139 0.000 2.176 200 G HA2 -0.183 3.763 3.960 -0.024 0.000 0.232 200 G HA3 -0.183 3.763 3.960 -0.024 0.000 0.232 200 G C -0.040 174.966 174.900 0.176 0.000 0.986 200 G CA -0.221 44.993 45.100 0.189 0.000 0.643 200 G HN 0.306 nan 8.290 nan 0.000 0.522 201 K N 0.527 121.011 120.400 0.139 0.000 2.295 201 K HA 0.373 4.679 4.320 -0.024 0.000 0.270 201 K C 0.806 177.495 176.600 0.148 0.000 1.011 201 K CA -0.385 55.981 56.287 0.132 0.000 0.953 201 K CB 0.954 33.513 32.500 0.098 0.000 0.956 201 K HN 0.326 nan 8.250 nan 0.000 0.477 202 I N 5.259 125.922 120.570 0.155 0.000 2.311 202 I HA -0.070 4.086 4.170 -0.024 0.000 0.297 202 I C 1.606 177.785 176.117 0.103 0.000 1.131 202 I CA -0.038 61.339 61.300 0.129 0.000 1.289 202 I CB 0.051 38.129 38.000 0.129 0.000 1.446 202 I HN 0.401 nan 8.210 nan 0.000 0.524 203 L N 6.394 127.684 121.223 0.112 0.000 2.005 203 L HA -0.099 4.227 4.340 -0.024 0.000 0.207 203 L C 0.451 177.426 176.870 0.175 0.000 1.072 203 L CA 1.313 56.228 54.840 0.125 0.000 0.744 203 L CB -0.362 41.772 42.059 0.125 0.000 0.895 203 L HN 0.502 nan 8.230 nan 0.000 0.433 204 Y N -0.279 120.040 120.300 0.031 0.000 2.425 204 Y HA 0.612 5.148 4.550 -0.024 0.000 0.344 204 Y C -0.989 174.924 175.900 0.021 0.000 0.969 204 Y CA -1.604 56.508 58.100 0.020 0.000 1.052 204 Y CB 1.484 39.952 38.460 0.013 0.000 1.215 204 Y HN -0.225 nan 8.280 nan 0.000 0.451 205 I N 5.006 125.165 120.570 -0.685 0.000 2.499 205 I HA 0.266 4.422 4.170 -0.024 0.000 0.288 205 I C -0.388 175.257 176.117 -0.787 0.000 1.048 205 I CA -0.247 60.679 61.300 -0.623 0.000 1.062 205 I CB 1.883 39.724 38.000 -0.265 0.000 1.238 205 I HN 0.749 nan 8.210 nan 0.000 0.426 206 S N 6.487 121.833 115.700 -0.591 0.000 2.585 206 S HA 0.316 4.772 4.470 -0.024 0.000 0.273 206 S C 0.452 175.008 174.600 -0.075 0.000 1.339 206 S CA -0.374 57.681 58.200 -0.242 0.000 1.028 206 S CB 0.440 63.630 63.200 -0.016 0.000 0.906 206 S HN 0.638 nan 8.310 nan 0.000 0.528 207 N N 1.539 120.245 118.700 0.010 0.000 2.285 207 N HA 0.047 4.773 4.740 -0.024 0.000 0.262 207 N C 0.776 176.303 175.510 0.028 0.000 1.299 207 N CA 0.293 53.351 53.050 0.014 0.000 0.930 207 N CB -0.056 38.455 38.487 0.039 0.000 1.157 207 N HN 0.882 nan 8.380 nan 0.000 0.532 208 Q N -1.422 118.391 119.800 0.020 0.000 2.258 208 Q HA -0.260 4.066 4.340 -0.024 0.000 0.167 208 Q C 1.010 177.019 176.000 0.016 0.000 0.586 208 Q CA 1.235 57.057 55.803 0.032 0.000 1.398 208 Q CB -1.524 27.253 28.738 0.066 0.000 1.415 208 Q HN 0.509 nan 8.270 nan 0.000 0.903 209 V N -2.386 117.508 119.914 -0.034 0.000 2.255 209 V HA -0.125 3.981 4.120 -0.024 0.000 0.247 209 V C 2.211 178.321 176.094 0.027 0.000 1.051 209 V CA 2.361 64.597 62.300 -0.106 0.000 1.018 209 V CB -1.680 29.968 31.823 -0.291 0.000 0.641 209 V HN 0.490 nan 8.190 nan 0.000 0.445 210 A N 0.096 122.907 122.820 -0.014 0.000 2.019 210 A HA -0.176 4.130 4.320 -0.024 0.000 0.219 210 A C 2.545 180.160 177.584 0.050 0.000 1.164 210 A CA 2.207 54.256 52.037 0.020 0.000 0.644 210 A CB -0.862 18.125 19.000 -0.021 0.000 0.805 210 A HN 0.664 nan 8.150 nan 0.000 0.449 211 S N 0.553 116.267 115.700 0.024 0.000 2.343 211 S HA -0.142 4.314 4.470 -0.024 0.000 0.219 211 S C 1.791 176.382 174.600 -0.015 0.000 1.033 211 S CA 1.383 59.589 58.200 0.010 0.000 1.014 211 S CB -0.586 62.620 63.200 0.010 0.000 0.915 211 S HN 0.805 nan 8.310 nan 0.000 0.435 212 I N -1.743 118.795 120.570 -0.053 0.000 3.528 212 I HA 0.315 4.471 4.170 -0.024 0.000 0.298 212 I C -0.274 175.550 176.117 -0.488 0.000 1.281 212 I CA 0.130 61.303 61.300 -0.211 0.000 1.269 212 I CB -0.575 37.308 38.000 -0.195 0.000 1.013 212 I HN 0.135 nan 8.210 nan 0.000 0.512 222 D N 2.332 122.765 120.400 0.054 0.000 3.357 222 D HA 0.069 4.694 4.640 -0.024 0.000 0.238 222 D C -0.145 176.231 176.300 0.126 0.000 1.126 222 D CA 1.165 55.215 54.000 0.084 0.000 0.984 222 D CB -1.296 39.534 40.800 0.051 0.000 0.925 222 D HN 1.185 nan 8.370 nan 0.000 0.414 223 A N 2.983 125.918 122.820 0.193 0.000 3.865 223 A HA 0.591 4.897 4.320 -0.024 0.000 0.284 223 A C -0.756 176.930 177.584 0.170 0.000 1.105 223 A CA -0.684 51.443 52.037 0.150 0.000 0.605 223 A CB 0.814 19.881 19.000 0.112 0.000 1.594 223 A HN 0.122 nan 8.150 nan 0.000 0.741 224 K N 0.284 120.734 120.400 0.083 0.000 2.297 224 K HA 0.267 4.573 4.320 -0.024 0.000 0.286 224 K C 0.191 176.868 176.600 0.128 0.000 1.053 224 K CA -0.242 56.099 56.287 0.091 0.000 0.940 224 K CB 0.655 33.164 32.500 0.015 0.000 1.019 224 K HN 0.545 nan 8.250 nan 0.000 0.475 225 F N 4.128 124.112 119.950 0.058 0.000 2.161 225 F HA -0.227 4.286 4.527 -0.024 0.000 0.300 225 F C 1.763 177.499 175.800 -0.106 0.000 1.089 225 F CA 1.634 59.682 58.000 0.079 0.000 1.282 225 F CB -0.185 38.806 39.000 -0.015 0.000 1.010 225 F HN 0.382 nan 8.300 nan 0.000 0.485 226 V N -1.513 118.209 119.914 -0.319 0.000 2.568 226 V HA -0.251 3.855 4.120 -0.024 0.000 0.253 226 V C 1.795 177.635 176.094 -0.424 0.000 1.072 226 V CA 2.061 64.065 62.300 -0.492 0.000 1.084 226 V CB -1.255 30.361 31.823 -0.346 0.000 0.676 226 V HN 0.450 nan 8.190 nan 0.000 0.469 227 E N 0.351 120.278 120.200 -0.456 0.000 2.333 227 E HA -0.093 4.243 4.350 -0.024 0.000 0.198 227 E C 1.423 177.583 176.600 -0.733 0.000 1.007 227 E CA 1.351 57.401 56.400 -0.583 0.000 0.845 227 E CB -0.272 29.016 29.700 -0.688 0.000 0.766 227 E HN 0.784 nan 8.360 nan 0.000 0.507 228 F N 0.276 120.012 119.950 -0.356 0.000 2.641 228 F HA 0.160 4.673 4.527 -0.024 0.000 0.302 228 F C 0.330 175.956 175.800 -0.290 0.000 1.098 228 F CA -0.386 57.401 58.000 -0.355 0.000 1.318 228 F CB 0.368 39.080 39.000 -0.481 0.000 1.035 228 F HN -0.104 nan 8.300 nan 0.000 0.551 229 L N 0.239 121.354 121.223 -0.180 0.000 2.352 229 L HA 0.649 4.975 4.340 -0.024 0.000 0.269 229 L C 0.547 177.409 176.870 -0.013 0.000 1.034 229 L CA -1.651 53.130 54.840 -0.098 0.000 0.806 229 L CB 0.898 42.826 42.059 -0.219 0.000 1.244 229 L HN 0.000 nan 8.230 nan 0.000 0.447 230 A N 2.969 125.689 122.820 -0.167 0.000 2.511 230 A HA 0.331 4.637 4.320 -0.024 0.000 0.242 230 A C -1.576 175.941 177.584 -0.111 0.000 1.069 230 A CA -0.516 51.270 52.037 -0.420 0.000 0.763 230 A CB -0.494 18.157 19.000 -0.582 0.000 1.001 230 A HN 0.730 nan 8.150 nan 0.000 0.498 231 P HA -0.158 nan 4.420 nan 0.000 0.217 231 P C 0.649 177.930 177.300 -0.032 0.000 1.148 231 P CA 1.625 64.711 63.100 -0.023 0.000 0.828 231 P CB 0.025 31.723 31.700 -0.002 0.000 0.783 232 H N -1.486 117.556 119.070 -0.045 0.000 2.502 232 H HA -0.024 4.517 4.556 -0.024 0.000 0.283 232 H C 1.270 176.611 175.328 0.023 0.000 1.015 232 H CA 1.167 57.213 56.048 -0.004 0.000 1.298 232 H CB -0.368 29.394 29.762 -0.000 0.000 1.411 232 H HN 0.122 nan 8.280 nan 0.000 0.556 233 D N -0.491 119.980 120.400 0.119 0.000 2.349 233 D HA -0.040 4.585 4.640 -0.024 0.000 0.215 233 D C 1.995 178.366 176.300 0.119 0.000 1.016 233 D CA 0.170 54.254 54.000 0.141 0.000 0.870 233 D CB 0.252 41.136 40.800 0.140 0.000 0.917 233 D HN 0.188 nan 8.370 nan 0.000 0.524 234 V N 1.751 121.679 119.914 0.023 0.000 2.255 234 V HA -0.278 3.827 4.120 -0.024 0.000 0.247 234 V C 2.762 178.833 176.094 -0.039 0.000 1.051 234 V CA 2.223 64.482 62.300 -0.069 0.000 1.018 234 V CB -0.718 31.046 31.823 -0.099 0.000 0.641 234 V HN 0.302 nan 8.190 nan 0.000 0.445 235 S N -0.285 115.448 115.700 0.055 0.000 2.400 235 S HA -0.175 4.281 4.470 -0.024 0.000 0.232 235 S C 1.921 176.584 174.600 0.106 0.000 1.025 235 S CA 1.737 60.006 58.200 0.115 0.000 0.993 235 S CB -0.639 62.613 63.200 0.087 0.000 0.808 235 S HN 0.319 nan 8.310 nan 0.000 0.478 236 V N 1.261 121.251 119.914 0.128 0.000 2.261 236 V HA -0.092 4.014 4.120 -0.024 0.000 0.246 236 V C 2.139 178.278 176.094 0.075 0.000 1.047 236 V CA 2.073 64.471 62.300 0.164 0.000 1.015 236 V CB -1.149 30.843 31.823 0.282 0.000 0.642 236 V HN 0.574 nan 8.190 nan 0.000 0.446 237 F N 0.963 120.883 119.950 -0.049 0.000 2.120 237 F HA -0.269 4.245 4.527 -0.023 0.000 0.300 237 F C 2.352 178.053 175.800 -0.166 0.000 1.095 237 F CA 2.346 60.263 58.000 -0.138 0.000 1.249 237 F CB -0.526 38.489 39.000 0.024 0.000 0.995 237 F HN 0.285 nan 8.300 nan 0.000 0.480 238 H N -1.706 117.435 119.070 0.118 0.000 2.357 238 H HA -0.141 4.401 4.556 -0.024 0.000 0.301 238 H C 2.619 177.824 175.328 -0.206 0.000 1.082 238 H CA 1.134 57.173 56.048 -0.014 0.000 1.342 238 H CB -0.314 29.500 29.762 0.086 0.000 1.389 238 H HN 0.331 nan 8.280 nan 0.000 0.511 239 S N 0.115 115.762 115.700 -0.088 0.000 2.359 239 S HA -0.212 4.243 4.470 -0.024 0.000 0.224 239 S C 1.567 175.902 174.600 -0.441 0.000 1.035 239 S CA 1.276 59.319 58.200 -0.261 0.000 1.018 239 S CB -0.316 62.708 63.200 -0.293 0.000 0.876 239 S HN 0.433 nan 8.310 nan 0.000 0.448 240 Y N 1.565 121.563 120.300 -0.504 0.000 2.529 240 Y HA 0.146 4.682 4.550 -0.023 0.000 0.290 240 Y C 2.304 177.873 175.900 -0.552 0.000 1.177 240 Y CA 1.013 58.754 58.100 -0.598 0.000 1.305 240 Y CB -0.021 37.794 38.460 -1.075 0.000 1.047 240 Y HN 0.519 nan 8.280 nan 0.000 0.522 241 T N -4.792 109.503 114.554 -0.431 0.000 3.085 241 T HA 0.131 4.467 4.350 -0.024 0.000 0.264 241 T C 0.540 175.095 174.700 -0.242 0.000 1.019 241 T CA -0.228 61.657 62.100 -0.358 0.000 0.910 241 T CB -0.438 68.080 68.868 -0.584 0.000 1.059 241 T HN -0.109 nan 8.240 nan 0.000 0.542 242 T N 4.689 119.066 114.554 -0.295 0.000 2.908 242 T HA 0.125 4.461 4.350 -0.024 0.000 0.301 242 T C -1.458 173.033 174.700 -0.349 0.000 1.019 242 T CA -0.681 61.203 62.100 -0.359 0.000 1.152 242 T CB 1.080 69.588 68.868 -0.599 0.000 0.966 242 T HN 0.063 nan 8.240 nan 0.000 0.540 243 P HA -0.193 nan 4.420 nan 0.000 0.216 243 P C 1.243 178.504 177.300 -0.065 0.000 1.167 243 P CA 1.364 64.402 63.100 -0.103 0.000 0.914 243 P CB -0.200 31.479 31.700 -0.034 0.000 0.793 244 Y N -1.641 118.657 120.300 -0.003 0.000 2.797 244 Y HA 0.025 4.563 4.550 -0.020 0.000 0.307 244 Y C 0.623 176.522 175.900 -0.002 0.000 1.168 244 Y CA -0.032 58.068 58.100 -0.001 0.000 1.388 244 Y CB -0.899 37.557 38.460 -0.007 0.000 0.985 244 Y HN -0.064 nan 8.280 nan 0.000 0.545 245 K N 0.576 120.946 120.400 -0.049 0.000 2.270 245 K HA 0.653 4.958 4.320 -0.024 0.000 0.248 245 K C -0.815 175.789 176.600 0.006 0.000 1.076 245 K CA -0.768 55.520 56.287 0.001 0.000 0.957 245 K CB 0.993 33.413 32.500 -0.133 0.000 1.400 245 K HN 0.107 nan 8.250 nan 0.000 0.573 246 L N -0.574 120.656 121.223 0.011 0.000 0.590 246 L HA -0.170 4.156 4.340 -0.024 0.000 0.356 246 L C -2.653 174.258 176.870 0.069 0.000 1.004 246 L CA -0.527 54.328 54.840 0.025 0.000 1.223 246 L CB -1.180 40.888 42.059 0.014 0.000 0.012 246 L HN 0.589 nan 8.230 nan 0.000 0.094 247 P HA 0.481 nan 4.420 nan 0.000 0.307 247 P C -2.732 174.686 177.300 0.196 0.000 1.412 247 P CA -2.178 61.000 63.100 0.131 0.000 0.985 247 P CB 1.834 33.605 31.700 0.118 0.000 1.098 248 P HA -0.034 nan 4.420 nan 0.000 0.265 248 P C -0.104 177.325 177.300 0.215 0.000 1.193 248 P CA 0.016 63.233 63.100 0.195 0.000 0.765 248 P CB 0.248 32.032 31.700 0.140 0.000 0.823 249 W N 5.582 126.941 121.300 0.098 0.000 2.774 249 W HA 0.010 4.656 4.660 -0.024 0.000 0.353 249 W C -0.221 176.296 176.519 -0.004 0.000 1.373 249 W CA 0.954 58.272 57.345 -0.045 0.000 1.432 249 W CB -1.065 28.375 29.460 -0.034 0.000 1.545 249 W HN 0.547 nan 8.180 nan 0.000 0.531 266 K N 1.285 121.671 120.400 -0.023 0.000 3.165 266 K HA 0.427 4.733 4.320 -0.024 0.000 0.259 266 K C -0.719 175.842 176.600 -0.065 0.000 1.282 266 K CA -0.101 56.186 56.287 0.000 0.000 1.259 266 K CB 0.448 32.953 32.500 0.009 0.000 1.546 266 K HN 0.221 nan 8.250 nan 0.000 0.384 267 S N 0.796 116.416 115.700 -0.133 0.000 2.532 267 S HA 0.634 5.090 4.470 -0.024 0.000 0.301 267 S C -0.575 173.808 174.600 -0.362 0.000 1.083 267 S CA -0.880 57.148 58.200 -0.286 0.000 1.025 267 S CB 0.765 63.731 63.200 -0.391 0.000 1.056 267 S HN 0.364 nan 8.310 nan 0.000 0.494 268 F N -0.225 119.342 119.950 -0.638 0.000 2.654 268 F HA 0.905 5.419 4.527 -0.023 0.000 0.334 268 F C -1.473 174.017 175.800 -0.516 0.000 1.078 268 F CA -1.544 56.067 58.000 -0.648 0.000 0.986 268 F CB 0.692 39.037 39.000 -1.092 0.000 1.362 268 F HN 0.349 nan 8.300 nan 0.000 0.498 269 F N 0.325 120.222 119.950 -0.089 0.000 2.522 269 F HA 0.699 5.211 4.527 -0.024 0.000 0.324 269 F C -0.297 175.573 175.800 0.117 0.000 1.077 269 F CA -1.048 56.912 58.000 -0.067 0.000 0.944 269 F CB 1.903 40.896 39.000 -0.010 0.000 1.175 269 F HN 0.670 nan 8.300 nan 0.000 0.468 270 C N 1.570 121.031 119.300 0.268 0.000 2.985 270 C HA 0.572 5.018 4.460 -0.024 0.000 0.314 270 C C -0.465 174.685 174.990 0.267 0.000 1.215 270 C CA -1.211 57.981 59.018 0.291 0.000 1.414 270 C CB 2.320 30.272 27.740 0.355 0.000 1.842 270 C HN 0.810 nan 8.230 nan 0.000 0.477 271 R N 1.705 122.314 120.500 0.182 0.000 2.229 271 R HA 0.698 5.024 4.340 -0.024 0.000 0.328 271 R C -0.928 175.548 176.300 0.294 0.000 1.009 271 R CA -0.164 56.054 56.100 0.197 0.000 0.864 271 R CB 1.164 31.455 30.300 -0.015 0.000 1.085 271 R HN 0.541 nan 8.270 nan 0.000 0.453 272 V N 1.563 121.765 119.914 0.480 0.000 2.667 272 V HA 0.576 4.682 4.120 -0.024 0.000 0.308 272 V C -0.320 176.016 176.094 0.403 0.000 1.048 272 V CA -0.658 61.859 62.300 0.361 0.000 0.928 272 V CB 1.933 33.863 31.823 0.178 0.000 1.004 272 V HN 0.757 nan 8.190 nan 0.000 0.444 273 S N 2.040 117.780 115.700 0.067 0.000 2.566 273 S HA 0.439 4.895 4.470 -0.024 0.000 0.273 273 S C -0.742 173.643 174.600 -0.359 0.000 1.157 273 S CA -0.463 57.609 58.200 -0.212 0.000 0.938 273 S CB 1.832 64.701 63.200 -0.551 0.000 1.087 273 S HN 0.467 nan 8.310 nan 0.000 0.474 274 V N 5.073 124.617 119.914 -0.616 0.000 2.346 274 V HA 0.456 4.561 4.120 -0.024 0.000 0.320 274 V C 1.447 177.444 176.094 -0.163 0.000 1.663 274 V CA 0.627 62.660 62.300 -0.446 0.000 1.667 274 V CB -1.247 30.202 31.823 -0.624 0.000 1.465 274 V HN 1.316 nan 8.190 nan 0.000 0.524 275 G N 1.708 110.451 108.800 -0.095 0.000 2.801 275 G HA2 0.146 4.092 3.960 -0.024 0.000 0.244 275 G HA3 0.146 4.092 3.960 -0.024 0.000 0.244 275 G C -0.288 174.546 174.900 -0.110 0.000 1.385 275 G CA 0.199 45.244 45.100 -0.091 0.000 0.894 275 G HN 1.101 nan 8.290 nan 0.000 0.562 282 I N -0.712 119.830 120.570 -0.045 0.000 2.696 282 I HA 0.322 4.478 4.170 -0.024 0.000 0.284 282 I C 0.044 176.051 176.117 -0.183 0.000 1.129 282 I CA 0.055 61.260 61.300 -0.158 0.000 1.410 282 I CB 0.055 37.901 38.000 -0.257 0.000 1.399 282 I HN 0.290 nan 8.210 nan 0.000 0.579 283 R N 4.373 124.727 120.500 -0.244 0.000 2.360 283 R HA 0.488 4.814 4.340 -0.024 0.000 0.318 283 R C -1.412 174.778 176.300 -0.184 0.000 0.950 283 R CA -0.650 55.374 56.100 -0.127 0.000 0.837 283 R CB 1.180 31.467 30.300 -0.022 0.000 1.165 283 R HN 0.567 nan 8.270 nan 0.000 0.458 284 Y N 1.042 121.403 120.300 0.102 0.000 2.488 284 Y HA 0.316 4.852 4.550 -0.023 0.000 0.325 284 Y C 0.340 176.308 175.900 0.113 0.000 1.204 284 Y CA -0.478 57.702 58.100 0.134 0.000 1.229 284 Y CB 1.714 40.231 38.460 0.095 0.000 1.274 284 Y HN 0.291 nan 8.280 nan 0.000 0.493 285 Q N 3.187 123.198 119.800 0.352 0.000 2.263 285 Q HA 0.311 4.637 4.340 -0.024 0.000 0.266 285 Q C -2.837 173.201 176.000 0.063 0.000 1.002 285 Q CA -2.431 53.428 55.803 0.095 0.000 0.790 285 Q CB 2.609 31.376 28.738 0.048 0.000 1.272 285 Q HN 0.310 nan 8.270 nan 0.000 0.435 286 P HA 0.086 nan 4.420 nan 0.000 0.268 286 P C -1.074 176.030 177.300 -0.327 0.000 1.205 286 P CA 0.311 63.243 63.100 -0.279 0.000 0.771 286 P CB 0.468 31.714 31.700 -0.757 0.000 0.858 287 F N 1.236 121.177 119.950 -0.014 0.000 2.569 287 F HA 0.404 4.917 4.527 -0.024 0.000 0.312 287 F C 0.811 176.524 175.800 -0.145 0.000 1.109 287 F CA -0.847 57.133 58.000 -0.032 0.000 0.919 287 F CB 2.416 41.462 39.000 0.076 0.000 1.211 287 F HN 0.146 nan 8.300 nan 0.000 0.446 288 R N 4.838 125.260 120.500 -0.129 0.000 2.312 288 R HA 0.669 4.995 4.340 -0.024 0.000 0.311 288 R C -1.358 174.642 176.300 -0.499 0.000 1.004 288 R CA -0.206 55.547 56.100 -0.578 0.000 0.902 288 R CB 0.913 30.894 30.300 -0.531 0.000 1.073 288 R HN 0.813 nan 8.270 nan 0.000 0.457 289 M N 2.604 121.738 119.600 -0.776 0.000 2.464 289 M HA 0.301 4.767 4.480 -0.024 0.000 0.308 289 M C -0.838 175.043 176.300 -0.698 0.000 1.127 289 M CA -0.820 54.056 55.300 -0.707 0.000 0.913 289 M CB 2.727 34.848 32.600 -0.797 0.000 1.689 289 M HN 0.455 nan 8.290 nan 0.000 0.445 290 T N 3.153 117.423 114.554 -0.473 0.000 2.786 290 T HA 0.530 4.866 4.350 -0.024 0.000 0.283 290 T C -2.695 171.693 174.700 -0.519 0.000 0.992 290 T CA -1.324 60.491 62.100 -0.476 0.000 0.954 290 T CB 1.220 69.805 68.868 -0.473 0.000 0.934 290 T HN 0.381 nan 8.240 nan 0.000 0.440 291 P HA 0.446 nan 4.420 nan 0.000 0.296 291 P C -1.648 175.390 177.300 -0.436 0.000 1.306 291 P CA -0.621 62.317 63.100 -0.270 0.000 0.818 291 P CB 0.746 32.428 31.700 -0.031 0.000 0.969 292 Y N 1.235 121.592 120.300 0.093 0.000 2.391 292 Y HA 0.366 4.902 4.550 -0.024 0.000 0.341 292 Y C 0.452 176.461 175.900 0.182 0.000 0.965 292 Y CA -1.069 57.116 58.100 0.142 0.000 1.067 292 Y CB 2.098 40.722 38.460 0.274 0.000 1.199 292 Y HN 0.243 nan 8.280 nan 0.000 0.450 293 L N 4.204 125.624 121.223 0.328 0.000 2.319 293 L HA 0.652 4.978 4.340 -0.024 0.000 0.280 293 L C -1.129 175.906 176.870 0.274 0.000 1.099 293 L CA -0.296 54.681 54.840 0.229 0.000 0.828 293 L CB 0.252 42.406 42.059 0.158 0.000 1.150 293 L HN 0.504 nan 8.230 nan 0.000 0.442 294 V N 4.841 124.888 119.914 0.221 0.000 2.851 294 V HA 0.328 4.434 4.120 -0.024 0.000 0.307 294 V C -0.572 175.576 176.094 0.090 0.000 1.129 294 V CA -1.034 61.386 62.300 0.201 0.000 0.932 294 V CB 2.384 34.387 31.823 0.300 0.000 1.024 294 V HN 0.660 nan 8.190 nan 0.000 0.426 295 K N 2.039 122.428 120.400 -0.019 0.000 2.144 295 K HA 0.783 5.089 4.320 -0.024 0.000 0.270 295 K C -0.805 175.768 176.600 -0.045 0.000 1.005 295 K CA -0.398 55.858 56.287 -0.051 0.000 0.932 295 K CB 1.930 34.361 32.500 -0.116 0.000 1.021 295 K HN 0.411 nan 8.250 nan 0.000 0.462 306 L N 0.884 122.119 121.223 0.021 0.000 2.264 306 L HA 0.884 5.209 4.340 -0.024 0.000 0.289 306 L C 0.230 177.132 176.870 0.053 0.000 1.044 306 L CA -0.626 54.233 54.840 0.031 0.000 0.807 306 L CB 0.743 42.819 42.059 0.029 0.000 1.192 306 L HN 1.021 nan 8.230 nan 0.000 0.425 307 C N 1.690 121.034 119.300 0.073 0.000 3.036 307 C HA 0.871 5.316 4.460 -0.024 0.000 0.227 307 C C 0.198 175.256 174.990 0.114 0.000 2.998 307 C CA -0.621 58.453 59.018 0.094 0.000 1.926 307 C CB 1.410 29.212 27.740 0.104 0.000 3.074 307 C HN 1.127 nan 8.230 nan 0.000 0.408 308 C N 1.161 120.542 119.300 0.134 0.000 2.705 308 C HA 0.668 5.114 4.460 -0.024 0.000 0.369 308 C C -0.807 174.283 174.990 0.166 0.000 1.069 308 C CA -0.433 58.673 59.018 0.147 0.000 1.260 308 C CB -0.297 27.503 27.740 0.101 0.000 1.764 308 C HN 1.050 nan 8.230 nan 0.000 0.469 309 L N 5.373 126.736 121.223 0.232 0.000 2.360 309 L HA 0.886 5.212 4.340 -0.024 0.000 0.271 309 L C -1.261 175.742 176.870 0.221 0.000 1.057 309 L CA -0.507 54.477 54.840 0.240 0.000 0.803 309 L CB 1.431 43.683 42.059 0.323 0.000 1.207 309 L HN 0.745 nan 8.230 nan 0.000 0.445 310 L N 4.188 125.480 121.223 0.114 0.000 2.482 310 L HA 0.445 4.771 4.340 -0.024 0.000 0.263 310 L C -1.109 175.714 176.870 -0.079 0.000 0.957 310 L CA -0.106 54.730 54.840 -0.006 0.000 0.836 310 L CB 2.027 44.036 42.059 -0.084 0.000 1.324 310 L HN 0.455 nan 8.230 nan 0.000 0.406 311 L N 3.063 124.237 121.223 -0.081 0.000 2.257 311 L HA 0.791 5.117 4.340 -0.024 0.000 0.290 311 L C 0.088 176.775 176.870 -0.306 0.000 1.044 311 L CA -0.349 54.415 54.840 -0.126 0.000 0.810 311 L CB 1.395 43.468 42.059 0.024 0.000 1.193 311 L HN 0.731 nan 8.230 nan 0.000 0.425 312 A N 3.892 126.397 122.820 -0.525 0.000 2.303 312 A HA 0.569 4.875 4.320 -0.024 0.000 0.320 312 A C -0.569 176.909 177.584 -0.175 0.000 1.192 312 A CA -0.472 51.246 52.037 -0.530 0.000 0.821 312 A CB 1.035 19.312 19.000 -1.204 0.000 1.188 312 A HN 0.722 nan 8.150 nan 0.000 0.492 313 E N 2.611 122.833 120.200 0.037 0.000 2.199 313 E HA 0.300 4.636 4.350 -0.024 0.000 0.265 313 E C -0.388 176.192 176.600 -0.033 0.000 0.882 313 E CA -0.838 55.608 56.400 0.077 0.000 0.759 313 E CB 1.022 30.703 29.700 -0.031 0.000 1.148 313 E HN 0.655 nan 8.360 nan 0.000 0.412 314 R N 3.240 123.586 120.500 -0.256 0.000 2.522 314 R HA 0.128 4.454 4.340 -0.024 0.000 0.284 314 R C -0.935 175.017 176.300 -0.580 0.000 1.032 314 R CA 0.034 55.553 56.100 -0.968 0.000 1.049 314 R CB 0.694 30.513 30.300 -0.801 0.000 0.956 314 R HN 0.357 nan 8.270 nan 0.000 0.422 315 V N 5.161 124.688 119.914 -0.645 0.000 2.481 315 V HA 0.221 4.326 4.120 -0.024 0.000 0.286 315 V C -0.372 175.418 176.094 -0.506 0.000 1.042 315 V CA -0.545 61.528 62.300 -0.379 0.000 0.928 315 V CB 1.384 33.091 31.823 -0.194 0.000 0.986 315 V HN 0.766 nan 8.190 nan 0.000 0.462 316 H N 1.231 120.292 119.070 -0.015 0.000 2.492 316 H HA 0.409 4.951 4.556 -0.024 0.000 0.345 316 H C 0.235 175.662 175.328 0.165 0.000 1.136 316 H CA -0.275 55.812 56.048 0.065 0.000 1.202 316 H CB 1.592 31.351 29.762 -0.005 0.000 1.524 316 H HN 0.674 nan 8.280 nan 0.000 0.506 317 S N 1.799 117.692 115.700 0.320 0.000 2.544 317 S HA -0.012 4.444 4.470 -0.024 0.000 0.290 317 S C 1.590 176.169 174.600 -0.035 0.000 1.276 317 S CA -0.001 58.257 58.200 0.096 0.000 1.075 317 S CB -0.039 63.216 63.200 0.091 0.000 0.849 317 S HN 0.907 nan 8.310 nan 0.000 0.494 318 G N 3.532 112.170 108.800 -0.269 0.000 2.708 318 G HA2 -0.062 3.884 3.960 -0.024 0.000 0.210 318 G HA3 -0.062 3.884 3.960 -0.024 0.000 0.210 318 G C 0.402 175.031 174.900 -0.452 0.000 1.141 318 G CA 0.287 45.163 45.100 -0.374 0.000 0.788 318 G HN 0.892 nan 8.290 nan 0.000 0.531 319 Y N 0.370 120.651 120.300 -0.031 0.000 2.524 319 Y HA 0.280 4.816 4.550 -0.024 0.000 0.266 319 Y C 0.801 176.693 175.900 -0.015 0.000 1.180 319 Y CA -0.463 57.620 58.100 -0.029 0.000 1.244 319 Y CB 0.370 38.801 38.460 -0.049 0.000 1.125 319 Y HN 0.372 nan 8.280 nan 0.000 0.524 320 E N -0.091 120.155 120.200 0.076 0.000 2.308 320 E HA 0.668 5.003 4.350 -0.024 0.000 0.275 320 E C -0.840 175.765 176.600 0.009 0.000 0.890 320 E CA -1.458 54.974 56.400 0.055 0.000 0.754 320 E CB 1.695 31.438 29.700 0.071 0.000 1.207 320 E HN 0.032 nan 8.360 nan 0.000 0.426 321 A N 4.062 126.878 122.820 -0.005 0.000 2.589 321 A HA 0.056 4.362 4.320 -0.024 0.000 0.259 321 A C -1.974 175.562 177.584 -0.080 0.000 1.000 321 A CA -0.258 51.758 52.037 -0.035 0.000 0.847 321 A CB -0.950 18.031 19.000 -0.032 0.000 0.885 321 A HN 0.464 nan 8.150 nan 0.000 0.508 322 P HA 0.273 nan 4.420 nan 0.000 0.280 322 P C -0.267 177.005 177.300 -0.046 0.000 1.300 322 P CA -0.133 62.930 63.100 -0.061 0.000 0.785 322 P CB 0.609 32.268 31.700 -0.069 0.000 0.874 323 R N 3.321 123.803 120.500 -0.031 0.000 2.401 323 R HA 0.223 4.548 4.340 -0.024 0.000 0.299 323 R C 0.451 176.725 176.300 -0.044 0.000 1.064 323 R CA -0.440 55.642 56.100 -0.030 0.000 1.000 323 R CB 0.306 30.606 30.300 0.001 0.000 0.973 323 R HN 0.484 nan 8.270 nan 0.000 0.438 324 I N 5.892 126.414 120.570 -0.080 0.000 2.662 324 I HA -0.006 4.150 4.170 -0.024 0.000 0.285 324 I C -1.779 174.311 176.117 -0.046 0.000 1.161 324 I CA -1.601 59.653 61.300 -0.077 0.000 1.415 324 I CB 0.284 38.207 38.000 -0.128 0.000 1.385 324 I HN 0.241 nan 8.210 nan 0.000 0.552 325 P HA 0.007 nan 4.420 nan 0.000 0.262 325 P C -1.988 175.310 177.300 -0.003 0.000 1.182 325 P CA -0.744 62.349 63.100 -0.011 0.000 0.761 325 P CB 0.112 31.806 31.700 -0.010 0.000 0.795 326 P HA -0.212 nan 4.420 nan 0.000 0.217 326 P C 0.689 178.000 177.300 0.019 0.000 1.148 326 P CA 1.511 64.627 63.100 0.028 0.000 0.834 326 P CB -0.054 31.668 31.700 0.036 0.000 0.783 327 E N -0.842 119.363 120.200 0.007 0.000 2.482 327 E HA -0.058 4.278 4.350 -0.024 0.000 0.196 327 E C 0.975 177.573 176.600 -0.005 0.000 1.047 327 E CA 0.797 57.197 56.400 0.000 0.000 0.869 327 E CB -0.405 29.293 29.700 -0.003 0.000 0.836 327 E HN 0.339 nan 8.360 nan 0.000 0.520 328 K N 0.395 120.792 120.400 -0.004 0.000 2.469 328 K HA 0.240 4.546 4.320 -0.024 0.000 0.204 328 K C -0.068 176.531 176.600 -0.002 0.000 1.047 328 K CA -0.202 56.080 56.287 -0.007 0.000 1.072 328 K CB 0.913 33.406 32.500 -0.012 0.000 0.863 328 K HN -0.080 nan 8.250 nan 0.000 0.530 329 R N 1.801 122.308 120.500 0.010 0.000 3.701 329 R HA 0.291 4.617 4.340 -0.024 0.000 0.210 329 R C -0.416 175.936 176.300 0.087 0.000 1.598 329 R CA 0.220 56.338 56.100 0.030 0.000 1.427 329 R CB -0.384 29.940 30.300 0.040 0.000 1.339 329 R HN 0.080 nan 8.270 nan 0.000 0.720 330 I N 2.774 123.389 120.570 0.074 0.000 2.465 330 I HA 0.443 4.599 4.170 -0.024 0.000 0.291 330 I C -0.400 175.798 176.117 0.134 0.000 1.014 330 I CA -1.131 60.198 61.300 0.049 0.000 1.093 330 I CB 1.293 39.274 38.000 -0.032 0.000 1.267 330 I HN 0.192 nan 8.210 nan 0.000 0.431 331 F N 3.031 122.948 119.950 -0.055 0.000 2.626 331 F HA 0.852 5.364 4.527 -0.024 0.000 0.311 331 F C -0.499 175.273 175.800 -0.047 0.000 1.088 331 F CA -0.786 57.183 58.000 -0.053 0.000 0.949 331 F CB 1.572 40.532 39.000 -0.067 0.000 1.322 331 F HN 0.409 nan 8.300 nan 0.000 0.461 332 T N -0.878 113.671 114.554 -0.007 0.000 2.924 332 T HA 0.838 5.174 4.350 -0.024 0.000 0.291 332 T C -0.690 174.066 174.700 0.093 0.000 1.045 332 T CA -0.247 61.764 62.100 -0.149 0.000 1.015 332 T CB 1.631 70.415 68.868 -0.140 0.000 1.103 332 T HN 1.203 nan 8.240 nan 0.000 0.496 333 T N -0.902 113.714 114.554 0.103 0.000 2.900 333 T HA 0.720 5.056 4.350 -0.024 0.000 0.295 333 T C -0.763 174.118 174.700 0.303 0.000 1.044 333 T CA -0.757 61.536 62.100 0.321 0.000 0.995 333 T CB 1.750 70.979 68.868 0.602 0.000 1.072 333 T HN 0.735 nan 8.240 nan 0.000 0.473 334 T N 3.014 117.793 114.554 0.375 0.000 2.886 334 T HA 0.661 4.997 4.350 -0.024 0.000 0.292 334 T C -1.052 173.942 174.700 0.489 0.000 1.012 334 T CA -0.812 61.472 62.100 0.307 0.000 0.982 334 T CB 0.976 69.948 68.868 0.173 0.000 1.018 334 T HN 0.993 nan 8.240 nan 0.000 0.451 335 H N -0.297 118.978 119.070 0.341 0.000 2.961 335 H HA 0.604 5.145 4.556 -0.024 0.000 0.371 335 H C -0.626 174.849 175.328 0.244 0.000 1.190 335 H CA -0.980 55.230 56.048 0.270 0.000 1.138 335 H CB 0.890 30.718 29.762 0.111 0.000 1.816 335 H HN 0.634 nan 8.280 nan 0.000 0.551 336 T N -0.705 114.012 114.554 0.272 0.000 2.816 336 T HA 0.158 4.494 4.350 -0.024 0.000 0.282 336 T C -1.802 172.913 174.700 0.026 0.000 0.993 336 T CA -1.634 60.504 62.100 0.064 0.000 0.994 336 T CB 1.066 69.931 68.868 -0.005 0.000 1.025 336 T HN 0.321 nan 8.240 nan 0.000 0.529 337 P HA -0.110 nan 4.420 nan 0.000 0.218 337 P C 1.228 178.308 177.300 -0.366 0.000 1.148 337 P CA 0.878 63.932 63.100 -0.076 0.000 0.822 337 P CB -0.205 31.521 31.700 0.043 0.000 0.784 338 N N -1.086 117.212 118.700 -0.671 0.000 2.571 338 N HA -0.098 4.628 4.740 -0.024 0.000 0.189 338 N C 0.032 175.350 175.510 -0.320 0.000 1.154 338 N CA 0.158 52.726 53.050 -0.802 0.000 0.907 338 N CB -1.680 36.477 38.487 -0.550 0.000 0.977 338 N HN 0.058 nan 8.380 nan 0.000 0.449 339 C N -1.059 118.133 119.300 -0.181 0.000 4.456 339 C HA -0.148 4.298 4.460 -0.024 0.000 0.288 339 C C -0.505 174.325 174.990 -0.266 0.000 1.374 339 C CA -0.334 58.570 59.018 -0.190 0.000 1.956 339 C CB -2.638 24.935 27.740 -0.278 0.000 1.255 339 C HN 0.402 nan 8.230 nan 0.000 0.788 340 L N 0.209 121.350 121.223 -0.138 0.000 2.317 340 L HA 0.675 5.001 4.340 -0.024 0.000 0.281 340 L C 0.464 177.340 176.870 0.010 0.000 1.024 340 L CA -0.333 54.444 54.840 -0.106 0.000 0.810 340 L CB 0.170 42.224 42.059 -0.008 0.000 1.240 340 L HN 0.103 nan 8.230 nan 0.000 0.427 341 F N 2.296 122.315 119.950 0.115 0.000 2.628 341 F HA -0.016 4.496 4.527 -0.024 0.000 0.362 341 F C 1.542 177.462 175.800 0.200 0.000 1.148 341 F CA 0.709 58.822 58.000 0.189 0.000 1.352 341 F CB 0.319 39.409 39.000 0.150 0.000 1.081 341 F HN 0.575 nan 8.300 nan 0.000 0.605 342 Q N 1.571 121.648 119.800 0.462 0.000 2.431 342 Q HA 0.413 4.739 4.340 -0.024 0.000 0.244 342 Q C -0.520 175.651 176.000 0.284 0.000 0.880 342 Q CA 0.829 56.844 55.803 0.354 0.000 0.954 342 Q CB 0.944 29.934 28.738 0.420 0.000 1.105 342 Q HN 0.740 nan 8.270 nan 0.000 0.558 343 A N -0.163 122.830 122.820 0.288 0.000 2.597 343 A HA 0.603 4.909 4.320 -0.024 0.000 0.292 343 A C -1.678 176.008 177.584 0.171 0.000 1.057 343 A CA -0.428 51.727 52.037 0.198 0.000 0.674 343 A CB 1.456 20.550 19.000 0.157 0.000 1.278 343 A HN -0.048 nan 8.150 nan 0.000 0.416 344 V N 2.523 122.495 119.914 0.097 0.000 2.686 344 V HA 0.468 4.574 4.120 -0.024 0.000 0.306 344 V C -0.821 175.316 176.094 0.072 0.000 1.065 344 V CA -0.648 61.684 62.300 0.053 0.000 0.894 344 V CB 1.927 33.699 31.823 -0.085 0.000 1.004 344 V HN 1.071 nan 8.190 nan 0.000 0.424 345 D N 2.873 123.334 120.400 0.102 0.000 2.344 345 D HA 0.132 4.758 4.640 -0.024 0.000 0.244 345 D C 0.783 177.124 176.300 0.069 0.000 1.134 345 D CA -0.357 53.700 54.000 0.095 0.000 0.930 345 D CB 1.537 42.393 40.800 0.093 0.000 1.175 345 D HN 0.623 nan 8.370 nan 0.000 0.437 346 E N 0.437 120.701 120.200 0.108 0.000 2.171 346 E HA -0.224 4.112 4.350 -0.024 0.000 0.197 346 E C 1.867 178.502 176.600 0.057 0.000 0.997 346 E CA 1.020 57.505 56.400 0.143 0.000 0.810 346 E CB -0.028 29.837 29.700 0.275 0.000 0.738 346 E HN 0.471 nan 8.360 nan 0.000 0.467 347 R N 0.165 120.700 120.500 0.059 0.000 2.237 347 R HA -0.037 4.288 4.340 -0.024 0.000 0.219 347 R C 2.169 178.439 176.300 -0.050 0.000 1.080 347 R CA 0.741 56.862 56.100 0.035 0.000 0.995 347 R CB -0.100 30.247 30.300 0.078 0.000 0.875 347 R HN 0.092 nan 8.270 nan 0.000 0.462 348 A N 0.711 123.466 122.820 -0.109 0.000 1.970 348 A HA -0.042 4.264 4.320 -0.024 0.000 0.216 348 A C 2.275 179.602 177.584 -0.429 0.000 1.170 348 A CA 0.739 52.515 52.037 -0.435 0.000 0.645 348 A CB -0.235 18.538 19.000 -0.378 0.000 0.816 348 A HN 0.076 nan 8.150 nan 0.000 0.447 349 V N 0.696 120.411 119.914 -0.333 0.000 2.252 349 V HA -0.202 3.904 4.120 -0.024 0.000 0.249 349 V C -0.201 175.785 176.094 -0.180 0.000 1.056 349 V CA 2.670 64.789 62.300 -0.301 0.000 1.022 349 V CB -1.594 29.890 31.823 -0.565 0.000 0.641 349 V HN 0.388 nan 8.190 nan 0.000 0.445 350 P HA -0.048 nan 4.420 nan 0.000 0.223 350 P C 1.562 178.653 177.300 -0.348 0.000 1.151 350 P CA 1.190 64.213 63.100 -0.128 0.000 0.787 350 P CB -0.006 31.655 31.700 -0.065 0.000 0.788 351 L N -2.398 118.598 121.223 -0.378 0.000 2.554 351 L HA 0.132 4.458 4.340 -0.024 0.000 0.225 351 L C 1.811 178.534 176.870 -0.245 0.000 1.104 351 L CA 0.478 55.102 54.840 -0.361 0.000 0.866 351 L CB -0.125 41.726 42.059 -0.347 0.000 1.047 351 L HN -0.033 nan 8.230 nan 0.000 0.468 352 L N -1.746 119.240 121.223 -0.395 0.000 2.653 352 L HA 0.370 4.696 4.340 -0.024 0.000 0.230 352 L C 1.599 178.202 176.870 -0.445 0.000 1.055 352 L CA 0.749 55.398 54.840 -0.318 0.000 0.880 352 L CB 0.340 42.246 42.059 -0.256 0.000 1.195 352 L HN 0.299 nan 8.230 nan 0.000 0.492 353 G N -0.380 108.040 108.800 -0.633 0.000 2.234 353 G HA2 -0.290 3.656 3.960 -0.024 0.000 0.235 353 G HA3 -0.290 3.656 3.960 -0.024 0.000 0.235 353 G C 0.045 174.768 174.900 -0.295 0.000 0.997 353 G CA -0.221 44.359 45.100 -0.866 0.000 0.623 353 G HN 0.225 nan 8.290 nan 0.000 0.514 354 Y N 0.595 120.821 120.300 -0.125 0.000 2.335 354 Y HA 0.691 5.227 4.550 -0.023 0.000 0.323 354 Y C 1.208 177.060 175.900 -0.080 0.000 1.224 354 Y CA -0.946 57.120 58.100 -0.056 0.000 1.241 354 Y CB 0.898 39.304 38.460 -0.089 0.000 1.235 354 Y HN 0.091 nan 8.280 nan 0.000 0.492 355 L N 3.721 125.021 121.223 0.128 0.000 2.343 355 L HA 0.264 4.590 4.340 -0.024 0.000 0.275 355 L C -1.616 175.244 176.870 -0.017 0.000 1.056 355 L CA -1.959 52.865 54.840 -0.026 0.000 0.804 355 L CB 1.234 43.341 42.059 0.080 0.000 1.203 355 L HN 0.425 nan 8.230 nan 0.000 0.440 356 P HA -0.280 nan 4.420 nan 0.000 0.220 356 P C 1.258 178.597 177.300 0.065 0.000 1.155 356 P CA 1.347 64.450 63.100 0.004 0.000 0.880 356 P CB 0.026 31.782 31.700 0.093 0.000 0.790 357 Q N -1.049 118.831 119.800 0.132 0.000 2.364 357 Q HA -0.156 4.169 4.340 -0.024 0.000 0.207 357 Q C 0.888 176.947 176.000 0.099 0.000 0.970 357 Q CA 1.436 57.328 55.803 0.147 0.000 0.888 357 Q CB -0.943 27.914 28.738 0.199 0.000 0.951 357 Q HN 0.313 nan 8.270 nan 0.000 0.469 358 D N 0.893 121.329 120.400 0.060 0.000 2.234 358 D HA 0.047 4.673 4.640 -0.024 0.000 0.205 358 D C 1.881 178.134 176.300 -0.078 0.000 0.962 358 D CA 0.648 54.659 54.000 0.018 0.000 0.855 358 D CB 0.206 41.054 40.800 0.080 0.000 0.951 358 D HN 0.289 nan 8.370 nan 0.000 0.500 359 L N 0.217 121.369 121.223 -0.120 0.000 2.515 359 L HA 0.215 4.541 4.340 -0.024 0.000 0.223 359 L C 0.900 177.828 176.870 0.097 0.000 1.079 359 L CA -0.077 54.674 54.840 -0.148 0.000 0.857 359 L CB 0.547 42.300 42.059 -0.511 0.000 1.050 359 L HN -0.167 nan 8.230 nan 0.000 0.476 360 I N 1.769 122.400 120.570 0.100 0.000 2.668 360 I HA -0.087 4.069 4.170 -0.024 0.000 0.285 360 I C 0.524 176.757 176.117 0.193 0.000 1.168 360 I CA 0.507 61.922 61.300 0.192 0.000 1.424 360 I CB 0.341 38.440 38.000 0.165 0.000 1.377 360 I HN 0.344 nan 8.210 nan 0.000 0.560 361 E N 1.631 121.964 120.200 0.221 0.000 3.763 361 E HA -0.174 4.162 4.350 -0.024 0.000 0.319 361 E C 0.134 176.810 176.600 0.126 0.000 0.804 361 E CA 0.972 57.464 56.400 0.152 0.000 1.196 361 E CB -1.795 27.978 29.700 0.120 0.000 1.607 361 E HN 0.861 nan 8.360 nan 0.000 0.431 362 T N -2.545 112.112 114.554 0.172 0.000 2.940 362 T HA 0.638 4.974 4.350 -0.024 0.000 0.288 362 T C -2.926 171.778 174.700 0.007 0.000 1.033 362 T CA -2.285 59.882 62.100 0.110 0.000 1.033 362 T CB 2.807 71.751 68.868 0.127 0.000 1.079 362 T HN -0.309 nan 8.240 nan 0.000 0.496 363 P HA 0.135 nan 4.420 nan 0.000 0.263 363 P C 1.084 178.179 177.300 -0.343 0.000 1.195 363 P CA -0.287 62.695 63.100 -0.197 0.000 0.762 363 P CB 0.524 32.137 31.700 -0.145 0.000 0.799 364 V N 4.105 123.652 119.914 -0.612 0.000 2.295 364 V HA -0.233 3.873 4.120 -0.024 0.000 0.246 364 V C 2.137 178.015 176.094 -0.360 0.000 1.049 364 V CA 1.809 63.619 62.300 -0.817 0.000 1.024 364 V CB -0.935 30.339 31.823 -0.914 0.000 0.648 364 V HN 0.507 nan 8.190 nan 0.000 0.447 365 L N -0.411 120.633 121.223 -0.298 0.000 2.187 365 L HA -0.131 4.195 4.340 -0.024 0.000 0.213 365 L C 2.333 179.089 176.870 -0.191 0.000 1.100 365 L CA 1.376 56.096 54.840 -0.200 0.000 0.765 365 L CB -0.919 41.032 42.059 -0.179 0.000 0.904 365 L HN 0.139 nan 8.230 nan 0.000 0.437 366 V N -0.869 118.906 119.914 -0.232 0.000 2.407 366 V HA -0.258 3.847 4.120 -0.024 0.000 0.248 366 V C 2.404 178.371 176.094 -0.212 0.000 1.055 366 V CA 1.315 63.459 62.300 -0.259 0.000 1.049 366 V CB -0.340 31.288 31.823 -0.323 0.000 0.662 366 V HN 0.512 nan 8.190 nan 0.000 0.455 367 Q N -0.869 118.781 119.800 -0.249 0.000 2.436 367 Q HA 0.048 4.374 4.340 -0.024 0.000 0.209 367 Q C 0.488 176.239 176.000 -0.414 0.000 0.965 367 Q CA 0.432 55.974 55.803 -0.435 0.000 0.910 367 Q CB -0.217 28.037 28.738 -0.808 0.000 0.980 367 Q HN 0.375 nan 8.270 nan 0.000 0.491 368 L N 0.278 121.378 121.223 -0.206 0.000 2.418 368 L HA 0.153 4.479 4.340 -0.024 0.000 0.265 368 L C 0.362 177.285 176.870 0.087 0.000 1.143 368 L CA -0.373 54.456 54.840 -0.019 0.000 0.809 368 L CB 0.434 42.503 42.059 0.017 0.000 1.124 368 L HN 0.124 nan 8.230 nan 0.000 0.456 369 H N 4.435 123.493 119.070 -0.020 0.000 2.897 369 H HA 0.041 4.582 4.556 -0.024 0.000 0.347 369 H C -1.512 173.749 175.328 -0.111 0.000 1.068 369 H CA -0.664 55.234 56.048 -0.249 0.000 1.426 369 H CB 0.957 30.377 29.762 -0.571 0.000 1.410 369 H HN 0.412 nan 8.280 nan 0.000 0.597 370 P HA -0.159 nan 4.420 nan 0.000 0.220 370 P C 0.615 177.999 177.300 0.139 0.000 1.144 370 P CA 1.266 64.369 63.100 0.004 0.000 0.800 370 P CB 0.333 31.984 31.700 -0.081 0.000 0.772 371 S N -0.744 115.175 115.700 0.365 0.000 2.548 371 S HA 0.032 4.488 4.470 -0.024 0.000 0.215 371 S C 0.865 175.497 174.600 0.053 0.000 0.976 371 S CA 0.408 58.687 58.200 0.130 0.000 0.908 371 S CB -0.190 63.015 63.200 0.008 0.000 0.781 371 S HN 0.151 nan 8.310 nan 0.000 0.519 372 D N 0.685 121.131 120.400 0.076 0.000 2.431 372 D HA 0.217 4.843 4.640 -0.024 0.000 0.213 372 D C 1.483 177.813 176.300 0.050 0.000 1.130 372 D CA 0.004 54.044 54.000 0.066 0.000 0.834 372 D CB 0.238 41.091 40.800 0.088 0.000 0.985 372 D HN 0.197 nan 8.370 nan 0.000 0.504 373 R N 0.610 121.128 120.500 0.031 0.000 2.062 373 R HA 0.012 4.338 4.340 -0.024 0.000 0.226 373 R C -0.660 175.627 176.300 -0.022 0.000 1.125 373 R CA 0.934 57.030 56.100 -0.006 0.000 0.966 373 R CB -0.967 29.321 30.300 -0.020 0.000 0.861 373 R HN 0.092 nan 8.270 nan 0.000 0.433 374 P HA -0.126 nan 4.420 nan 0.000 0.219 374 P C 0.773 178.059 177.300 -0.024 0.000 1.146 374 P CA 1.023 64.114 63.100 -0.016 0.000 0.808 374 P CB 0.076 31.775 31.700 -0.002 0.000 0.779 375 L N -1.966 119.246 121.223 -0.019 0.000 2.131 375 L HA -0.154 4.172 4.340 -0.024 0.000 0.210 375 L C 2.301 179.090 176.870 -0.134 0.000 1.092 375 L CA 1.740 56.546 54.840 -0.058 0.000 0.759 375 L CB -1.291 40.751 42.059 -0.028 0.000 0.903 375 L HN 0.018 nan 8.230 nan 0.000 0.435 376 M N -1.292 118.251 119.600 -0.095 0.000 2.202 376 M HA -0.192 4.274 4.480 -0.024 0.000 0.262 376 M C 2.310 178.619 176.300 0.016 0.000 1.063 376 M CA 1.420 56.677 55.300 -0.072 0.000 1.097 376 M CB -1.123 31.444 32.600 -0.056 0.000 1.382 376 M HN 0.271 nan 8.290 nan 0.000 0.413 377 L N 0.504 121.704 121.223 -0.038 0.000 2.046 377 L HA -0.076 4.250 4.340 -0.024 0.000 0.208 377 L C 2.406 179.272 176.870 -0.007 0.000 1.077 377 L CA 2.122 56.945 54.840 -0.029 0.000 0.747 377 L CB -0.863 41.172 42.059 -0.040 0.000 0.896 377 L HN 0.235 nan 8.230 nan 0.000 0.432 378 A N -0.728 122.068 122.820 -0.040 0.000 1.968 378 A HA -0.074 4.232 4.320 -0.024 0.000 0.217 378 A C 2.235 179.776 177.584 -0.071 0.000 1.169 378 A CA 1.594 53.604 52.037 -0.045 0.000 0.638 378 A CB -0.743 18.235 19.000 -0.037 0.000 0.812 378 A HN 0.496 nan 8.150 nan 0.000 0.446 379 I N -1.086 119.394 120.570 -0.150 0.000 2.252 379 I HA -0.249 3.907 4.170 -0.024 0.000 0.245 379 I C 2.328 178.333 176.117 -0.186 0.000 1.102 379 I CA 1.448 62.613 61.300 -0.226 0.000 1.385 379 I CB -0.409 37.234 38.000 -0.596 0.000 1.064 379 I HN 0.372 nan 8.210 nan 0.000 0.414 380 H N 0.798 119.764 119.070 -0.172 0.000 2.389 380 H HA -0.072 4.470 4.556 -0.024 0.000 0.299 380 H C 2.130 177.437 175.328 -0.034 0.000 1.081 380 H CA 1.089 57.075 56.048 -0.103 0.000 1.345 380 H CB -0.071 29.632 29.762 -0.097 0.000 1.393 380 H HN 0.179 nan 8.280 nan 0.000 0.520 381 K N 0.731 121.166 120.400 0.059 0.000 2.063 381 K HA -0.140 4.166 4.320 -0.024 0.000 0.208 381 K C 1.865 178.461 176.600 -0.006 0.000 1.048 381 K CA 1.357 57.656 56.287 0.020 0.000 0.928 381 K CB -0.013 32.485 32.500 -0.004 0.000 0.713 381 K HN 0.317 nan 8.250 nan 0.000 0.442 382 K N 0.648 121.025 120.400 -0.039 0.000 2.155 382 K HA -0.027 4.278 4.320 -0.024 0.000 0.203 382 K C 2.151 178.778 176.600 0.044 0.000 1.052 382 K CA 0.871 57.073 56.287 -0.141 0.000 0.948 382 K CB -0.079 32.125 32.500 -0.494 0.000 0.728 382 K HN 0.111 nan 8.250 nan 0.000 0.448 383 I N 1.946 122.644 120.570 0.213 0.000 2.179 383 I HA -0.286 3.870 4.170 -0.024 0.000 0.242 383 I C 2.406 178.596 176.117 0.122 0.000 1.088 383 I CA 1.306 62.755 61.300 0.249 0.000 1.357 383 I CB -0.393 37.625 38.000 0.031 0.000 1.051 383 I HN 0.188 nan 8.210 nan 0.000 0.409 384 L N -0.895 120.371 121.223 0.072 0.000 2.313 384 L HA -0.110 4.216 4.340 -0.024 0.000 0.214 384 L C 2.450 179.345 176.870 0.042 0.000 1.119 384 L CA 1.115 55.988 54.840 0.055 0.000 0.809 384 L CB -0.664 41.424 42.059 0.049 0.000 0.933 384 L HN 0.293 nan 8.230 nan 0.000 0.449 385 Q N 1.122 120.939 119.800 0.029 0.000 2.123 385 Q HA -0.123 4.203 4.340 -0.024 0.000 0.199 385 Q C 2.165 178.173 176.000 0.014 0.000 0.966 385 Q CA 1.526 57.332 55.803 0.004 0.000 0.845 385 Q CB -0.104 28.616 28.738 -0.030 0.000 0.907 385 Q HN 0.676 nan 8.270 nan 0.000 0.439 386 A N 0.188 123.033 122.820 0.042 0.000 2.209 386 A HA 0.124 4.429 4.320 -0.024 0.000 0.212 386 A C 1.573 179.201 177.584 0.075 0.000 1.158 386 A CA 0.887 52.968 52.037 0.073 0.000 0.742 386 A CB -0.888 18.227 19.000 0.191 0.000 0.790 386 A HN 0.637 nan 8.150 nan 0.000 0.472 387 G N -1.947 106.891 108.800 0.062 0.000 2.337 387 G HA2 0.054 4.000 3.960 -0.024 0.000 0.290 387 G HA3 0.054 4.000 3.960 -0.024 0.000 0.290 387 G C 1.445 176.380 174.900 0.058 0.000 1.003 387 G CA 1.273 46.404 45.100 0.051 0.000 0.825 387 G HN 2.056 nan 8.290 nan 0.000 0.509 388 G N -1.917 106.926 108.800 0.072 0.000 2.316 388 G HA2 -0.081 3.865 3.960 -0.024 0.000 0.203 388 G HA3 -0.081 3.865 3.960 -0.024 0.000 0.203 388 G C 0.323 175.262 174.900 0.065 0.000 0.999 388 G CA 0.805 45.944 45.100 0.065 0.000 0.649 388 G HN 1.462 nan 8.290 nan 0.000 0.489 389 Q N 2.678 122.528 119.800 0.084 0.000 2.281 389 Q HA 0.535 4.861 4.340 -0.024 0.000 0.267 389 Q C -2.176 173.902 176.000 0.130 0.000 1.053 389 Q CA -1.525 54.331 55.803 0.088 0.000 0.905 389 Q CB 0.681 29.470 28.738 0.085 0.000 1.195 389 Q HN 0.325 nan 8.270 nan 0.000 0.398 390 P HA 0.100 nan 4.420 nan 0.000 0.268 390 P C -1.268 176.126 177.300 0.155 0.000 1.208 390 P CA 0.144 63.262 63.100 0.030 0.000 0.777 390 P CB 0.278 31.951 31.700 -0.043 0.000 0.875 391 F N -1.069 118.911 119.950 0.051 0.000 2.641 391 F HA 0.555 5.068 4.527 -0.024 0.000 0.308 391 F C -1.177 174.688 175.800 0.108 0.000 1.105 391 F CA -1.314 56.730 58.000 0.074 0.000 0.964 391 F CB 1.013 40.070 39.000 0.094 0.000 1.294 391 F HN 0.030 nan 8.300 nan 0.000 0.442 392 D N 1.631 122.230 120.400 0.332 0.000 2.264 392 D HA 0.348 4.974 4.640 -0.024 0.000 0.249 392 D C -1.596 174.969 176.300 0.443 0.000 1.070 392 D CA 0.365 54.498 54.000 0.221 0.000 0.912 392 D CB 1.711 42.576 40.800 0.108 0.000 1.193 392 D HN 0.746 nan 8.370 nan 0.000 0.427 393 Y N 0.201 120.635 120.300 0.223 0.000 2.436 393 Y HA 0.387 4.923 4.550 -0.023 0.000 0.327 393 Y C -1.345 174.671 175.900 0.194 0.000 1.138 393 Y CA -0.380 57.893 58.100 0.287 0.000 1.042 393 Y CB 1.312 40.054 38.460 0.471 0.000 1.302 393 Y HN 0.471 nan 8.280 nan 0.000 0.439 394 S N 5.718 121.242 115.700 -0.295 0.000 2.565 394 S HA 0.720 5.176 4.470 -0.024 0.000 0.274 394 S C -3.322 171.142 174.600 -0.226 0.000 1.144 394 S CA -1.205 56.947 58.200 -0.080 0.000 0.849 394 S CB 1.966 65.158 63.200 -0.014 0.000 1.103 394 S HN 0.562 nan 8.310 nan 0.000 0.455 395 P HA 0.692 nan 4.420 nan 0.000 0.287 395 P C -1.343 176.078 177.300 0.203 0.000 1.279 395 P CA -0.685 62.462 63.100 0.080 0.000 0.867 395 P CB 0.957 32.682 31.700 0.043 0.000 1.127 396 I N 1.351 122.069 120.570 0.246 0.000 2.582 396 I HA 0.351 4.507 4.170 -0.024 0.000 0.292 396 I C 0.385 176.645 176.117 0.238 0.000 1.066 396 I CA -0.841 60.631 61.300 0.286 0.000 1.053 396 I CB 2.491 40.731 38.000 0.400 0.000 1.241 396 I HN 0.380 nan 8.210 nan 0.000 0.421 397 R N 4.644 125.263 120.500 0.199 0.000 2.346 397 R HA 0.483 4.809 4.340 -0.024 0.000 0.311 397 R C -1.283 175.260 176.300 0.405 0.000 0.983 397 R CA -0.473 55.766 56.100 0.232 0.000 0.880 397 R CB 1.871 32.181 30.300 0.016 0.000 1.100 397 R HN 0.371 nan 8.270 nan 0.000 0.453 398 F N 2.344 122.507 119.950 0.355 0.000 2.482 398 F HA 0.391 4.904 4.527 -0.024 0.000 0.331 398 F C 0.139 176.144 175.800 0.342 0.000 1.115 398 F CA -0.981 57.227 58.000 0.347 0.000 0.955 398 F CB 1.278 40.418 39.000 0.234 0.000 1.136 398 F HN 0.304 nan 8.300 nan 0.000 0.452 399 R N 3.502 124.032 120.500 0.050 0.000 2.438 399 R HA 0.343 4.669 4.340 -0.024 0.000 0.287 399 R C -0.105 176.238 176.300 0.071 0.000 1.077 399 R CA 0.012 55.942 56.100 -0.282 0.000 1.034 399 R CB 0.822 30.819 30.300 -0.505 0.000 0.993 399 R HN 0.830 nan 8.270 nan 0.000 0.459 400 T N 0.685 115.194 114.554 -0.075 0.000 2.884 400 T HA 0.210 4.545 4.350 -0.024 0.000 0.277 400 T C 1.090 175.548 174.700 -0.402 0.000 0.976 400 T CA -0.810 61.221 62.100 -0.115 0.000 0.956 400 T CB 1.329 70.083 68.868 -0.190 0.000 1.113 400 T HN 0.639 nan 8.240 nan 0.000 0.554 401 R N 0.990 120.989 120.500 -0.836 0.000 2.105 401 R HA -0.082 4.244 4.340 -0.024 0.000 0.239 401 R C 1.938 177.998 176.300 -0.400 0.000 1.135 401 R CA 2.245 57.792 56.100 -0.922 0.000 0.967 401 R CB -1.122 28.677 30.300 -0.834 0.000 0.861 401 R HN 0.899 nan 8.270 nan 0.000 0.442 402 N N -1.395 117.121 118.700 -0.308 0.000 2.370 402 N HA 0.058 4.784 4.740 -0.024 0.000 0.198 402 N C 0.577 175.984 175.510 -0.171 0.000 1.156 402 N CA 0.492 53.427 53.050 -0.192 0.000 0.839 402 N CB 0.398 38.790 38.487 -0.159 0.000 0.989 402 N HN 0.311 nan 8.380 nan 0.000 0.468 403 G N 0.495 109.169 108.800 -0.210 0.000 2.179 403 G HA2 -0.340 3.606 3.960 -0.024 0.000 0.260 403 G HA3 -0.340 3.606 3.960 -0.024 0.000 0.260 403 G C -0.099 174.624 174.900 -0.294 0.000 0.977 403 G CA 0.359 45.327 45.100 -0.221 0.000 0.641 403 G HN 0.565 nan 8.290 nan 0.000 0.533 404 E N -0.452 119.596 120.200 -0.254 0.000 2.277 404 E HA 0.635 4.971 4.350 -0.024 0.000 0.274 404 E C -0.418 176.030 176.600 -0.253 0.000 1.022 404 E CA -0.786 55.497 56.400 -0.195 0.000 0.853 404 E CB 0.459 30.080 29.700 -0.132 0.000 1.086 404 E HN 0.264 nan 8.360 nan 0.000 0.397 405 Y N 2.531 122.838 120.300 0.011 0.000 2.334 405 Y HA 0.346 4.882 4.550 -0.024 0.000 0.328 405 Y C 0.231 176.151 175.900 0.034 0.000 1.130 405 Y CA -0.708 57.430 58.100 0.062 0.000 1.163 405 Y CB 0.854 39.384 38.460 0.116 0.000 1.207 405 Y HN 0.361 nan 8.280 nan 0.000 0.471 406 I N -1.108 119.612 120.570 0.250 0.000 2.603 406 I HA 0.640 4.796 4.170 -0.024 0.000 0.300 406 I C -0.633 175.610 176.117 0.209 0.000 1.017 406 I CA -0.827 60.560 61.300 0.144 0.000 1.098 406 I CB 2.104 40.161 38.000 0.095 0.000 1.279 406 I HN 0.358 nan 8.210 nan 0.000 0.437 407 T N 6.361 121.001 114.554 0.143 0.000 2.743 407 T HA 0.566 4.902 4.350 -0.024 0.000 0.293 407 T C -0.240 174.545 174.700 0.141 0.000 0.945 407 T CA -0.267 61.916 62.100 0.137 0.000 1.030 407 T CB 0.783 69.701 68.868 0.084 0.000 0.912 407 T HN 0.234 nan 8.240 nan 0.000 0.483 408 L N 3.364 124.684 121.223 0.162 0.000 2.334 408 L HA 0.542 4.868 4.340 -0.024 0.000 0.272 408 L C 0.080 177.017 176.870 0.113 0.000 1.020 408 L CA -0.597 54.325 54.840 0.136 0.000 0.812 408 L CB 1.334 43.472 42.059 0.130 0.000 1.264 408 L HN 0.487 nan 8.230 nan 0.000 0.439 409 D N 0.739 121.176 120.400 0.061 0.000 2.381 409 D HA 0.524 5.150 4.640 -0.024 0.000 0.235 409 D C -0.608 175.674 176.300 -0.031 0.000 1.068 409 D CA -0.077 53.941 54.000 0.028 0.000 0.832 409 D CB 1.564 42.363 40.800 -0.001 0.000 1.101 409 D HN 0.429 nan 8.370 nan 0.000 0.515 410 T N 0.554 115.092 114.554 -0.026 0.000 2.885 410 T HA 0.544 4.880 4.350 -0.024 0.000 0.285 410 T C -0.307 174.146 174.700 -0.411 0.000 1.019 410 T CA -0.730 61.201 62.100 -0.282 0.000 1.010 410 T CB 1.709 70.381 68.868 -0.326 0.000 1.022 410 T HN 0.130 nan 8.240 nan 0.000 0.466 411 S N 1.549 116.846 115.700 -0.673 0.000 2.498 411 S HA 0.601 5.057 4.470 -0.024 0.000 0.317 411 S C -1.616 172.489 174.600 -0.825 0.000 1.090 411 S CA -0.801 57.065 58.200 -0.556 0.000 1.089 411 S CB 0.332 63.306 63.200 -0.375 0.000 0.997 411 S HN 0.608 nan 8.310 nan 0.000 0.470 412 W N 2.675 123.603 121.300 -0.621 0.000 2.551 412 W HA 0.723 5.368 4.660 -0.025 0.000 0.330 412 W C 0.580 176.776 176.519 -0.538 0.000 1.063 412 W CA -0.459 56.498 57.345 -0.646 0.000 1.222 412 W CB 1.982 30.932 29.460 -0.850 0.000 1.349 412 W HN 0.650 nan 8.180 nan 0.000 0.536 413 S N 0.934 116.566 115.700 -0.113 0.000 2.656 413 S HA 0.788 5.243 4.470 -0.024 0.000 0.273 413 S C -0.988 173.509 174.600 -0.172 0.000 1.168 413 S CA -0.652 57.467 58.200 -0.134 0.000 0.817 413 S CB 1.091 64.180 63.200 -0.185 0.000 1.146 413 S HN 0.488 nan 8.310 nan 0.000 0.475 414 S N 0.735 116.334 115.700 -0.167 0.000 2.588 414 S HA 0.804 5.259 4.470 -0.024 0.000 0.275 414 S C -1.834 172.714 174.600 -0.086 0.000 1.130 414 S CA -0.655 57.446 58.200 -0.165 0.000 0.855 414 S CB 0.947 64.131 63.200 -0.027 0.000 1.116 414 S HN 0.393 nan 8.310 nan 0.000 0.472 415 F N 1.217 121.235 119.950 0.113 0.000 2.411 415 F HA 0.568 5.082 4.527 -0.022 0.000 0.352 415 F C -0.009 175.849 175.800 0.097 0.000 1.123 415 F CA -1.679 56.396 58.000 0.124 0.000 1.044 415 F CB 0.959 40.103 39.000 0.240 0.000 1.135 415 F HN 0.463 nan 8.300 nan 0.000 0.461 416 I N 3.672 124.382 120.570 0.234 0.000 2.339 416 I HA 0.177 4.333 4.170 -0.024 0.000 0.290 416 I C 0.402 176.546 176.117 0.046 0.000 0.994 416 I CA -0.770 60.597 61.300 0.112 0.000 1.191 416 I CB 1.006 39.043 38.000 0.062 0.000 1.343 416 I HN 0.469 nan 8.210 nan 0.000 0.458 417 N N 9.441 128.169 118.700 0.046 0.000 2.414 417 N HA 0.009 4.735 4.740 -0.024 0.000 0.268 417 N C -1.490 173.957 175.510 -0.105 0.000 1.286 417 N CA -0.924 52.132 53.050 0.009 0.000 0.896 417 N CB 1.244 39.788 38.487 0.096 0.000 1.093 417 N HN 0.387 nan 8.380 nan 0.000 0.480 418 P HA -0.107 nan 4.420 nan 0.000 0.218 418 P C 1.179 178.244 177.300 -0.392 0.000 1.149 418 P CA 1.272 64.084 63.100 -0.479 0.000 0.817 418 P CB 0.029 31.241 31.700 -0.813 0.000 0.785 419 W N 0.916 122.231 121.300 0.025 0.000 2.494 419 W HA 0.031 4.691 4.660 -0.001 0.000 0.286 419 W C 2.399 178.928 176.519 0.017 0.000 1.218 419 W CA 1.470 58.827 57.345 0.019 0.000 1.313 419 W CB -1.446 28.023 29.460 0.016 0.000 1.105 419 W HN 0.161 nan 8.180 nan 0.000 0.561 420 S N -0.650 115.175 115.700 0.209 0.000 2.503 420 S HA 0.134 4.590 4.470 -0.024 0.000 0.215 420 S C 1.211 175.855 174.600 0.072 0.000 1.003 420 S CA 0.021 58.298 58.200 0.129 0.000 0.910 420 S CB 0.144 63.416 63.200 0.119 0.000 0.790 420 S HN 0.077 nan 8.310 nan 0.000 0.514 421 R N 0.343 120.871 120.500 0.046 0.000 3.954 421 R HA -0.082 4.244 4.340 -0.024 0.000 0.422 421 R C -0.923 175.396 176.300 0.032 0.000 1.091 421 R CA 0.966 57.080 56.100 0.023 0.000 1.168 421 R CB -2.106 28.207 30.300 0.023 0.000 1.752 421 R HN 0.573 nan 8.270 nan 0.000 0.547 422 K N 0.763 121.188 120.400 0.042 0.000 2.143 422 K HA 0.429 4.735 4.320 -0.024 0.000 0.272 422 K C 0.748 177.374 176.600 0.043 0.000 1.001 422 K CA -0.670 55.641 56.287 0.040 0.000 0.915 422 K CB 1.098 33.622 32.500 0.039 0.000 1.047 422 K HN -0.013 nan 8.250 nan 0.000 0.458 423 I N 2.205 122.801 120.570 0.044 0.000 2.598 423 I HA -0.120 4.035 4.170 -0.024 0.000 0.284 423 I C 0.893 177.016 176.117 0.009 0.000 1.140 423 I CA 0.558 61.887 61.300 0.049 0.000 1.420 423 I CB 1.045 39.076 38.000 0.051 0.000 1.387 423 I HN 0.752 nan 8.210 nan 0.000 0.553 424 S N 5.505 121.205 115.700 -0.001 0.000 2.499 424 S HA 0.273 4.729 4.470 -0.024 0.000 0.225 424 S C -0.129 174.153 174.600 -0.529 0.000 1.050 424 S CA 0.345 58.400 58.200 -0.242 0.000 0.928 424 S CB 0.281 63.359 63.200 -0.203 0.000 0.803 424 S HN 0.440 nan 8.310 nan 0.000 0.506 425 F N 0.366 120.391 119.950 0.124 0.000 2.626 425 F HA 0.550 5.062 4.527 -0.025 0.000 0.311 425 F C -0.845 174.880 175.800 -0.125 0.000 1.088 425 F CA -1.140 56.891 58.000 0.051 0.000 0.949 425 F CB 1.303 40.419 39.000 0.193 0.000 1.322 425 F HN -0.160 nan 8.300 nan 0.000 0.461 426 I N 4.156 124.678 120.570 -0.080 0.000 2.406 426 I HA 0.471 4.627 4.170 -0.024 0.000 0.290 426 I C -0.480 175.494 176.117 -0.239 0.000 0.999 426 I CA -0.623 60.500 61.300 -0.295 0.000 1.124 426 I CB 1.534 39.120 38.000 -0.690 0.000 1.289 426 I HN 0.498 nan 8.210 nan 0.000 0.441 427 I N 2.468 122.901 120.570 -0.229 0.000 2.474 427 I HA 0.897 5.053 4.170 -0.024 0.000 0.294 427 I C 0.068 176.079 176.117 -0.178 0.000 1.005 427 I CA -0.621 60.554 61.300 -0.209 0.000 1.113 427 I CB 2.146 39.878 38.000 -0.446 0.000 1.289 427 I HN 0.546 nan 8.210 nan 0.000 0.436 428 G N 4.444 113.074 108.800 -0.283 0.000 2.542 428 G HA2 0.593 4.539 3.960 -0.024 0.000 0.311 428 G HA3 0.593 4.539 3.960 -0.024 0.000 0.311 428 G C -1.388 172.872 174.900 -1.066 0.000 1.298 428 G CA -0.950 43.616 45.100 -0.891 0.000 0.973 428 G HN 0.779 nan 8.290 nan 0.000 0.487 429 R N 1.465 121.294 120.500 -1.118 0.000 2.337 429 R HA 0.415 4.741 4.340 -0.024 0.000 0.319 429 R C -0.928 174.775 176.300 -0.996 0.000 0.954 429 R CA -0.614 54.969 56.100 -0.863 0.000 0.840 429 R CB 0.452 30.452 30.300 -0.501 0.000 1.164 429 R HN 0.740 nan 8.270 nan 0.000 0.472 430 H N 1.811 120.443 119.070 -0.730 0.000 2.479 430 H HA 0.342 4.884 4.556 -0.024 0.000 0.335 430 H C -0.519 174.535 175.328 -0.455 0.000 1.142 430 H CA -0.794 54.825 56.048 -0.715 0.000 1.234 430 H CB 1.652 30.724 29.762 -1.150 0.000 1.503 430 H HN 0.069 nan 8.280 nan 0.000 0.510 431 K N 2.645 122.972 120.400 -0.121 0.000 2.502 431 K HA 0.218 4.524 4.320 -0.024 0.000 0.254 431 K C -1.018 175.617 176.600 0.058 0.000 0.947 431 K CA -0.775 55.496 56.287 -0.026 0.000 0.834 431 K CB 1.754 34.228 32.500 -0.044 0.000 1.112 431 K HN 0.508 nan 8.250 nan 0.000 0.427 432 V N 5.845 125.842 119.914 0.139 0.000 2.405 432 V HA 0.232 4.338 4.120 -0.024 0.000 0.264 432 V C 1.041 177.212 176.094 0.128 0.000 1.048 432 V CA 0.218 62.624 62.300 0.177 0.000 0.966 432 V CB 0.820 32.808 31.823 0.275 0.000 1.015 432 V HN 0.878 nan 8.190 nan 0.000 0.477 433 R N 3.991 124.549 120.500 0.096 0.000 2.161 433 R HA 0.267 4.593 4.340 -0.024 0.000 0.213 433 R C -0.173 176.169 176.300 0.068 0.000 1.055 433 R CA 0.770 56.911 56.100 0.068 0.000 0.996 433 R CB 0.464 30.792 30.300 0.048 0.000 0.901 433 R HN 0.648 nan 8.270 nan 0.000 0.456 434 V N 0.868 120.827 119.914 0.074 0.000 2.488 434 V HA 0.376 4.482 4.120 -0.024 0.000 0.293 434 V C 0.341 176.444 176.094 0.015 0.000 1.027 434 V CA -0.874 61.453 62.300 0.045 0.000 0.862 434 V CB 1.254 33.095 31.823 0.031 0.000 1.008 434 V HN 0.352 nan 8.190 nan 0.000 0.428 435 G N 5.682 114.462 108.800 -0.033 0.000 2.631 435 G HA2 0.476 4.422 3.960 -0.024 0.000 0.271 435 G HA3 0.476 4.422 3.960 -0.024 0.000 0.271 435 G C -2.242 172.446 174.900 -0.352 0.000 1.302 435 G CA -0.746 44.156 45.100 -0.329 0.000 1.002 435 G HN 0.552 nan 8.290 nan 0.000 0.519 436 P HA 0.116 nan 4.420 nan 0.000 0.276 436 P C 0.718 177.891 177.300 -0.212 0.000 1.261 436 P CA -0.644 62.268 63.100 -0.314 0.000 0.800 436 P CB 1.357 32.838 31.700 -0.365 0.000 1.066 437 L N 0.592 121.743 121.223 -0.119 0.000 2.109 437 L HA 0.082 4.407 4.340 -0.024 0.000 0.207 437 L C 0.993 177.818 176.870 -0.074 0.000 1.086 437 L CA 1.384 56.180 54.840 -0.074 0.000 0.760 437 L CB -0.883 41.153 42.059 -0.038 0.000 0.910 437 L HN 0.483 nan 8.230 nan 0.000 0.437 438 N N -0.279 118.366 118.700 -0.091 0.000 2.437 438 N HA 0.033 4.759 4.740 -0.024 0.000 0.259 438 N C 0.464 175.923 175.510 -0.085 0.000 0.983 438 N CA -0.137 52.871 53.050 -0.069 0.000 0.937 438 N CB 0.763 39.213 38.487 -0.061 0.000 1.122 438 N HN 0.202 nan 8.380 nan 0.000 0.499 439 E N 1.210 121.388 120.200 -0.037 0.000 2.204 439 E HA -0.166 4.170 4.350 -0.024 0.000 0.195 439 E C -0.254 176.379 176.600 0.056 0.000 0.990 439 E CA 0.717 57.130 56.400 0.022 0.000 0.821 439 E CB 0.146 29.884 29.700 0.064 0.000 0.750 439 E HN 0.555 nan 8.360 nan 0.000 0.477 440 D N 1.104 121.516 120.400 0.021 0.000 2.402 440 D HA -0.009 4.617 4.640 -0.024 0.000 0.235 440 D C 0.522 176.792 176.300 -0.049 0.000 1.226 440 D CA -0.015 54.005 54.000 0.033 0.000 0.918 440 D CB 1.394 42.225 40.800 0.051 0.000 1.043 440 D HN -0.136 nan 8.370 nan 0.000 0.506 441 V N 4.506 124.336 119.914 -0.141 0.000 3.217 441 V HA -0.101 4.005 4.120 -0.024 0.000 0.264 441 V C 1.186 176.998 176.094 -0.470 0.000 1.135 441 V CA 1.012 63.121 62.300 -0.319 0.000 1.142 441 V CB -0.588 31.033 31.823 -0.336 0.000 0.754 441 V HN 0.407 nan 8.190 nan 0.000 0.484 442 F N 0.699 120.596 119.950 -0.088 0.000 2.664 442 F HA 0.460 4.973 4.527 -0.024 0.000 0.296 442 F C 1.684 177.432 175.800 -0.087 0.000 1.125 442 F CA 0.081 58.017 58.000 -0.107 0.000 1.444 442 F CB -0.829 38.122 39.000 -0.082 0.000 1.114 442 F HN 0.160 nan 8.300 nan 0.000 0.576 443 A N 0.780 123.636 122.820 0.061 0.000 2.433 443 A HA 0.492 4.798 4.320 -0.024 0.000 0.250 443 A C 0.595 178.172 177.584 -0.012 0.000 1.113 443 A CA 0.137 52.193 52.037 0.030 0.000 0.794 443 A CB -0.379 18.623 19.000 0.004 0.000 1.067 443 A HN 0.253 nan 8.150 nan 0.000 0.510 444 A N 0.496 123.313 122.820 -0.004 0.000 2.282 444 A HA 0.738 5.044 4.320 -0.024 0.000 0.319 444 A C -2.365 175.197 177.584 -0.036 0.000 1.121 444 A CA -1.625 50.401 52.037 -0.019 0.000 0.836 444 A CB 0.294 19.300 19.000 0.009 0.000 1.146 444 A HN 0.704 nan 8.150 nan 0.000 0.494 445 P HA 0.368 nan 4.420 nan 0.000 0.290 445 P C -2.578 174.707 177.300 -0.025 0.000 1.276 445 P CA -1.479 61.592 63.100 -0.049 0.000 0.808 445 P CB 0.828 32.490 31.700 -0.063 0.000 0.966 446 P HA 0.142 nan 4.420 nan 0.000 0.259 446 P C -0.256 177.040 177.300 -0.007 0.000 1.480 446 P CA 0.222 63.316 63.100 -0.010 0.000 0.842 446 P CB -0.269 31.426 31.700 -0.009 0.000 1.513 447 C N 0.864 120.158 119.300 -0.009 0.000 2.408 447 C HA 0.465 4.911 4.460 -0.024 0.000 0.321 447 C C -2.172 172.820 174.990 0.003 0.000 1.245 447 C CA -2.516 56.500 59.018 -0.004 0.000 1.523 447 C CB 0.792 28.525 27.740 -0.011 0.000 2.178 447 C HN 0.134 nan 8.230 nan 0.000 0.488 448 P HA 0.055 nan 4.420 nan 0.000 0.229 448 P C 0.338 177.649 177.300 0.018 0.000 1.485 448 P CA 1.063 64.171 63.100 0.014 0.000 1.217 448 P CB -0.534 31.174 31.700 0.014 0.000 1.852 449 E N -0.523 119.687 120.200 0.017 0.000 4.274 449 E HA -0.251 4.085 4.350 -0.024 0.000 0.213 449 E C 0.592 177.212 176.600 0.032 0.000 1.527 449 E CA 0.820 57.235 56.400 0.024 0.000 2.529 449 E CB -0.398 29.318 29.700 0.027 0.000 2.132 449 E HN 0.363 nan 8.360 nan 0.000 0.431 450 E N 0.700 120.927 120.200 0.046 0.000 4.495 450 E HA 0.297 4.633 4.350 -0.024 0.000 0.377 450 E C 0.456 177.107 176.600 0.084 0.000 1.395 450 E CA 0.053 56.494 56.400 0.067 0.000 2.229 450 E CB 0.407 30.154 29.700 0.079 0.000 1.608 450 E HN 0.235 nan 8.360 nan 0.000 0.797 451 K N -1.374 119.115 120.400 0.148 0.000 1.707 451 K HA 0.440 4.746 4.320 -0.024 0.000 0.288 451 K C 0.637 177.246 176.600 0.015 0.000 0.837 451 K CA -0.315 56.028 56.287 0.093 0.000 0.495 451 K CB 0.134 32.690 32.500 0.093 0.000 2.907 451 K HN 0.395 nan 8.250 nan 0.000 1.026 452 T N -0.238 114.164 114.554 -0.252 0.000 3.555 452 T HA 0.123 4.458 4.350 -0.024 0.000 0.290 452 T C -1.941 172.225 174.700 -0.890 0.000 0.893 452 T CA 0.092 61.861 62.100 -0.551 0.000 1.029 452 T CB -0.469 68.267 68.868 -0.219 0.000 1.188 452 T HN 0.118 nan 8.240 nan 0.000 0.526 453 P HA -0.149 nan 4.420 nan 0.000 0.205 453 P C -0.403 176.780 177.300 -0.195 0.000 1.046 453 P CA 1.699 64.653 63.100 -0.243 0.000 0.968 453 P CB -0.234 31.417 31.700 -0.081 0.000 0.753 454 H N -4.185 114.876 119.070 -0.015 0.000 2.748 454 H HA -0.092 4.450 4.556 -0.024 0.000 0.322 454 H C -1.790 173.526 175.328 -0.020 0.000 1.208 454 H CA -0.423 55.613 56.048 -0.021 0.000 1.151 454 H CB -2.092 27.654 29.762 -0.026 0.000 1.505 454 H HN 0.328 nan 8.280 nan 0.000 0.429 455 P HA -0.232 nan 4.420 nan 0.000 0.212 455 P C 1.432 178.750 177.300 0.030 0.000 1.174 455 P CA 2.027 65.149 63.100 0.036 0.000 0.934 455 P CB 0.115 31.829 31.700 0.024 0.000 0.791 456 S N -1.190 114.525 115.700 0.025 0.000 2.406 456 S HA -0.069 4.387 4.470 -0.024 0.000 0.228 456 S C 2.019 176.619 174.600 -0.001 0.000 1.020 456 S CA 0.822 59.026 58.200 0.007 0.000 0.965 456 S CB -1.106 62.095 63.200 0.001 0.000 0.798 456 S HN -0.070 nan 8.310 nan 0.000 0.488 457 V N 2.320 122.240 119.914 0.009 0.000 2.295 457 V HA -0.260 3.846 4.120 -0.024 0.000 0.246 457 V C 2.500 178.589 176.094 -0.009 0.000 1.049 457 V CA 1.748 64.037 62.300 -0.018 0.000 1.024 457 V CB -0.807 30.993 31.823 -0.039 0.000 0.648 457 V HN 0.509 nan 8.190 nan 0.000 0.447 458 Q N -0.264 119.553 119.800 0.028 0.000 2.030 458 Q HA -0.286 4.040 4.340 -0.024 0.000 0.204 458 Q C 2.374 178.372 176.000 -0.003 0.000 0.986 458 Q CA 2.084 57.897 55.803 0.018 0.000 0.843 458 Q CB -0.329 28.424 28.738 0.025 0.000 0.904 458 Q HN 0.750 nan 8.270 nan 0.000 0.420 459 E N 0.572 120.769 120.200 -0.004 0.000 2.049 459 E HA -0.231 4.105 4.350 -0.024 0.000 0.198 459 E C 2.004 178.589 176.600 -0.025 0.000 1.007 459 E CA 0.913 57.306 56.400 -0.012 0.000 0.809 459 E CB -0.028 29.666 29.700 -0.010 0.000 0.749 459 E HN 0.238 nan 8.360 nan 0.000 0.450 460 L N 1.118 122.319 121.223 -0.036 0.000 2.141 460 L HA -0.116 4.210 4.340 -0.024 0.000 0.209 460 L C 2.311 179.131 176.870 -0.082 0.000 1.094 460 L CA 1.755 56.561 54.840 -0.058 0.000 0.763 460 L CB -1.233 40.787 42.059 -0.064 0.000 0.908 460 L HN 0.273 nan 8.230 nan 0.000 0.437 461 T N -0.601 113.907 114.554 -0.077 0.000 2.643 461 T HA -0.238 4.097 4.350 -0.024 0.000 0.264 461 T C 1.725 176.398 174.700 -0.045 0.000 1.045 461 T CA 1.668 63.712 62.100 -0.092 0.000 1.155 461 T CB -0.047 68.774 68.868 -0.077 0.000 0.863 461 T HN 0.347 nan 8.240 nan 0.000 0.420 462 E N 0.527 120.722 120.200 -0.007 0.000 2.209 462 E HA -0.196 4.140 4.350 -0.024 0.000 0.196 462 E C 2.254 178.859 176.600 0.009 0.000 0.993 462 E CA 0.909 57.327 56.400 0.030 0.000 0.819 462 E CB -0.045 29.665 29.700 0.017 0.000 0.745 462 E HN 0.508 nan 8.360 nan 0.000 0.477 463 Q N 0.052 119.839 119.800 -0.022 0.000 2.119 463 Q HA -0.142 4.184 4.340 -0.024 0.000 0.201 463 Q C 2.083 178.058 176.000 -0.042 0.000 0.972 463 Q CA 1.286 57.069 55.803 -0.033 0.000 0.847 463 Q CB 0.062 28.776 28.738 -0.041 0.000 0.903 463 Q HN 0.404 nan 8.270 nan 0.000 0.433 464 I N -0.776 119.748 120.570 -0.077 0.000 2.277 464 I HA -0.252 3.903 4.170 -0.024 0.000 0.243 464 I C 2.368 178.470 176.117 -0.025 0.000 1.094 464 I CA 1.110 62.331 61.300 -0.132 0.000 1.393 464 I CB -0.454 37.339 38.000 -0.345 0.000 1.078 464 I HN 0.369 nan 8.210 nan 0.000 0.417 465 H N 1.261 120.263 119.070 -0.112 0.000 2.353 465 H HA -0.244 4.298 4.556 -0.024 0.000 0.298 465 H C 2.555 177.856 175.328 -0.044 0.000 1.103 465 H CA 1.587 57.595 56.048 -0.066 0.000 1.293 465 H CB 0.157 29.886 29.762 -0.054 0.000 1.372 465 H HN 0.129 nan 8.280 nan 0.000 0.501 466 R N 0.337 120.836 120.500 -0.002 0.000 2.096 466 R HA -0.175 4.150 4.340 -0.024 0.000 0.240 466 R C 2.472 178.753 176.300 -0.032 0.000 1.139 466 R CA 1.696 57.752 56.100 -0.073 0.000 0.952 466 R CB -0.364 29.904 30.300 -0.053 0.000 0.854 466 R HN 0.346 nan 8.270 nan 0.000 0.436 467 L N 0.861 122.081 121.223 -0.006 0.000 2.012 467 L HA -0.173 4.152 4.340 -0.024 0.000 0.210 467 L C 1.790 178.677 176.870 0.029 0.000 1.073 467 L CA 1.604 56.449 54.840 0.008 0.000 0.748 467 L CB -0.371 41.694 42.059 0.010 0.000 0.891 467 L HN 0.233 nan 8.230 nan 0.000 0.431 468 L N -0.429 120.829 121.223 0.060 0.000 2.622 468 L HA -0.059 4.266 4.340 -0.024 0.000 0.233 468 L C 2.002 178.911 176.870 0.065 0.000 1.156 468 L CA 0.936 55.826 54.840 0.082 0.000 0.866 468 L CB -1.240 40.892 42.059 0.123 0.000 0.980 468 L HN 0.423 nan 8.230 nan 0.000 0.448 469 M N -1.218 118.397 119.600 0.026 0.000 2.558 469 M HA 0.026 4.492 4.480 -0.024 0.000 0.255 469 M C 0.465 176.766 176.300 0.002 0.000 1.113 469 M CA 0.400 55.697 55.300 -0.005 0.000 1.097 469 M CB -0.201 32.357 32.600 -0.071 0.000 1.426 469 M HN 0.174 nan 8.290 nan 0.000 0.488 470 Q N 1.102 120.907 119.800 0.008 0.000 2.288 470 Q HA 0.316 4.642 4.340 -0.024 0.000 0.254 470 Q C -2.131 173.880 176.000 0.018 0.000 0.932 470 Q CA -1.928 53.880 55.803 0.009 0.000 0.902 470 Q CB 0.036 28.778 28.738 0.007 0.000 1.203 470 Q HN 0.077 nan 8.270 nan 0.000 0.415 471 P HA 0.011 nan 4.420 nan 0.000 0.268 471 P C -0.600 176.712 177.300 0.020 0.000 1.204 471 P CA -0.062 63.051 63.100 0.022 0.000 0.768 471 P CB 0.545 32.257 31.700 0.021 0.000 0.842 472 V N 6.046 125.973 119.914 0.023 0.000 2.267 472 V HA 0.161 4.267 4.120 -0.024 0.000 0.254 472 V C -1.241 174.862 176.094 0.016 0.000 1.144 472 V CA -1.216 61.097 62.300 0.021 0.000 0.992 472 V CB -0.222 31.617 31.823 0.028 0.000 1.199 472 V HN 0.633 nan 8.190 nan 0.000 0.493 473 P HA 0.000 nan 4.420 nan 0.000 0.216 473 P CA 0.000 63.106 63.100 0.011 0.000 0.800 473 P CB 0.000 31.706 31.700 0.010 0.000 0.726