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 1adu_1_A DATA FIRST_RESID 180 DATA SEQUENCE AWEKGMEAAR ALMDKYHVDN DLKANFKLLP DQVEALAAVC KTWLNEEHRG DATA SEQUENCE LQLTFTSNKT FVTMMGRFLQ AYLQSFAEVT YKHHEPTGCA LWLHRCAEIE DATA SEQUENCE GELKCLHGSI MINKXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXDARCC VHDAACPANQ FSGKSCGMFF SEGAKAQVAF KQIKAFMQAL DATA SEQUENCE YPNAQTGHGH LLMPLRCECN SXXXXXPFLG RQLPKLTPFA LSNAEDLXXX DATA SEQUENCE XXXDKSVLAS VHHPALIVFQ CCNPXXXXXX XXXXXPNCDF KISAPDLLNA DATA SEQUENCE LVMVRSLWSE NFTELPRMVV PEFKWSTKHQ YRNVSLPVAH SDARQNPFDF 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 180 A HA 0.000 nan 4.320 nan 0.000 0.244 180 A C 0.000 177.660 177.584 0.127 0.000 1.274 180 A CA 0.000 52.072 52.037 0.059 0.000 0.836 180 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 181 W N 2.058 123.364 121.300 0.010 0.000 2.318 181 W HA -0.185 4.475 4.660 0.000 0.000 0.313 181 W C 1.479 178.037 176.519 0.065 0.000 1.221 181 W CA 2.682 60.054 57.345 0.044 0.000 1.266 181 W CB 0.279 29.770 29.460 0.051 0.000 1.150 181 W HN 0.737 nan 8.180 nan 0.000 0.496 182 E N -0.100 120.159 120.200 0.098 0.000 2.204 182 E HA -0.240 4.110 4.350 0.000 0.000 0.194 182 E C 2.027 178.561 176.600 -0.111 0.000 0.989 182 E CA 1.206 57.524 56.400 -0.136 0.000 0.824 182 E CB -0.339 29.409 29.700 0.081 0.000 0.756 182 E HN 0.337 nan 8.360 nan 0.000 0.477 183 K N 0.485 120.862 120.400 -0.037 0.000 2.103 183 K HA -0.085 4.236 4.320 0.000 0.000 0.204 183 K C 2.133 178.781 176.600 0.079 0.000 1.052 183 K CA 1.200 57.478 56.287 -0.014 0.000 0.945 183 K CB -0.071 32.357 32.500 -0.119 0.000 0.722 183 K HN 0.131 nan 8.250 nan 0.000 0.443 184 G N 0.455 109.280 108.800 0.042 0.000 2.464 184 G HA2 -0.153 3.807 3.960 0.000 0.000 0.217 184 G HA3 -0.153 3.807 3.960 0.000 0.000 0.217 184 G C 1.376 176.318 174.900 0.069 0.000 1.138 184 G CA 0.100 45.294 45.100 0.156 0.000 0.793 184 G HN 0.110 nan 8.290 nan 0.000 0.539 185 M N 0.608 120.118 119.600 -0.149 0.000 2.132 185 M HA 0.013 4.493 4.480 0.000 0.000 0.263 185 M C 2.206 178.481 176.300 -0.041 0.000 1.065 185 M CA 1.058 56.243 55.300 -0.190 0.000 1.122 185 M CB -0.923 31.320 32.600 -0.595 0.000 1.365 185 M HN 0.442 nan 8.290 nan 0.000 0.411 186 E N 0.063 120.256 120.200 -0.012 0.000 2.031 186 E HA -0.152 4.198 4.350 0.000 0.000 0.193 186 E C 1.951 178.613 176.600 0.102 0.000 0.994 186 E CA 1.423 57.851 56.400 0.048 0.000 0.800 186 E CB 0.056 29.801 29.700 0.076 0.000 0.752 186 E HN 0.421 nan 8.360 nan 0.000 0.447 187 A N 0.941 123.863 122.820 0.169 0.000 1.972 187 A HA -0.085 4.235 4.320 0.000 0.000 0.219 187 A C 2.305 179.968 177.584 0.131 0.000 1.169 187 A CA 1.745 53.888 52.037 0.177 0.000 0.635 187 A CB -0.597 18.414 19.000 0.017 0.000 0.810 187 A HN 0.418 nan 8.150 nan 0.000 0.446 188 A N -0.440 122.441 122.820 0.100 0.000 1.929 188 A HA -0.059 4.261 4.320 0.000 0.000 0.216 188 A C 2.224 179.789 177.584 -0.032 0.000 1.176 188 A CA 1.251 53.308 52.037 0.033 0.000 0.628 188 A CB -0.382 18.674 19.000 0.093 0.000 0.816 188 A HN 0.511 nan 8.150 nan 0.000 0.444 189 R N -0.418 120.086 120.500 0.006 0.000 2.081 189 R HA -0.077 4.264 4.340 0.000 0.000 0.235 189 R C 2.499 178.797 176.300 -0.004 0.000 1.131 189 R CA 1.141 57.237 56.100 -0.006 0.000 0.960 189 R CB -0.445 29.863 30.300 0.014 0.000 0.856 189 R HN 0.514 nan 8.270 nan 0.000 0.436 190 A N 1.379 124.207 122.820 0.012 0.000 1.851 190 A HA -0.190 4.130 4.320 0.000 0.000 0.216 190 A C 2.174 179.749 177.584 -0.015 0.000 1.195 190 A CA 1.389 53.414 52.037 -0.020 0.000 0.622 190 A CB -0.771 18.204 19.000 -0.041 0.000 0.831 190 A HN 0.202 nan 8.150 nan 0.000 0.444 191 L N -1.178 120.064 121.223 0.032 0.000 2.042 191 L HA -0.242 4.098 4.340 0.000 0.000 0.210 191 L C 2.878 179.826 176.870 0.129 0.000 1.076 191 L CA 1.712 56.620 54.840 0.113 0.000 0.749 191 L CB -0.498 41.605 42.059 0.074 0.000 0.893 191 L HN 0.445 nan 8.230 nan 0.000 0.432 192 M N -0.971 118.638 119.600 0.015 0.000 2.319 192 M HA -0.154 4.326 4.480 0.000 0.000 0.265 192 M C 1.544 177.854 176.300 0.017 0.000 1.068 192 M CA 1.178 56.472 55.300 -0.011 0.000 1.118 192 M CB -0.407 32.137 32.600 -0.092 0.000 1.395 192 M HN 0.207 nan 8.290 nan 0.000 0.435 193 D N 0.623 121.026 120.400 0.005 0.000 2.087 193 D HA -0.114 4.527 4.640 0.000 0.000 0.201 193 D C 1.784 178.072 176.300 -0.020 0.000 0.980 193 D CA 1.183 55.182 54.000 -0.002 0.000 0.849 193 D CB -0.338 40.450 40.800 -0.020 0.000 1.001 193 D HN 0.185 nan 8.370 nan 0.000 0.452 194 K N -0.248 120.098 120.400 -0.090 0.000 2.077 194 K HA -0.202 4.118 4.320 0.000 0.000 0.213 194 K C 1.185 177.566 176.600 -0.365 0.000 1.051 194 K CA 1.384 57.514 56.287 -0.262 0.000 0.929 194 K CB -0.241 32.019 32.500 -0.399 0.000 0.715 194 K HN 0.200 nan 8.250 nan 0.000 0.451 195 Y N 0.976 121.253 120.300 -0.038 0.000 2.537 195 Y HA 0.094 4.644 4.550 0.000 0.000 0.303 195 Y C -0.640 175.005 175.900 -0.425 0.000 1.176 195 Y CA 0.075 58.082 58.100 -0.155 0.000 1.273 195 Y CB -1.124 37.279 38.460 -0.096 0.000 1.110 195 Y HN 0.299 nan 8.280 nan 0.000 0.518 196 H N -2.005 117.099 119.070 0.057 0.000 2.252 196 H HA -0.134 4.423 4.556 0.000 0.000 0.309 196 H C -0.991 174.373 175.328 0.059 0.000 0.889 196 H CA -0.330 55.741 56.048 0.039 0.000 1.021 196 H CB -2.012 27.760 29.762 0.017 0.000 1.597 196 H HN 0.068 nan 8.280 nan 0.000 0.317 197 V N 1.876 121.821 119.914 0.052 0.000 2.785 197 V HA 0.081 4.201 4.120 0.000 0.000 0.300 197 V C 1.147 177.280 176.094 0.065 0.000 1.062 197 V CA -0.064 62.256 62.300 0.034 0.000 1.029 197 V CB 1.458 33.278 31.823 -0.005 0.000 1.024 197 V HN 0.878 nan 8.190 nan 0.000 0.477 198 D N 2.611 123.050 120.400 0.064 0.000 2.493 198 D HA -0.027 4.613 4.640 0.000 0.000 0.240 198 D C 1.192 177.525 176.300 0.056 0.000 1.142 198 D CA 0.647 54.686 54.000 0.065 0.000 0.872 198 D CB 0.401 41.237 40.800 0.060 0.000 1.173 198 D HN 0.581 nan 8.370 nan 0.000 0.467 199 N N 2.600 121.333 118.700 0.054 0.000 2.091 199 N HA -0.216 4.524 4.740 0.000 0.000 0.193 199 N C 0.855 176.398 175.510 0.056 0.000 1.021 199 N CA 1.468 54.549 53.050 0.051 0.000 0.862 199 N CB 0.050 38.564 38.487 0.044 0.000 1.018 199 N HN 0.541 nan 8.380 nan 0.000 0.429 200 D N 0.655 121.088 120.400 0.055 0.000 2.084 200 D HA -0.139 4.501 4.640 0.000 0.000 0.194 200 D C 2.043 178.387 176.300 0.073 0.000 0.990 200 D CA 0.872 54.907 54.000 0.059 0.000 0.826 200 D CB -0.375 40.456 40.800 0.052 0.000 0.971 200 D HN 0.102 nan 8.370 nan 0.000 0.453 201 L N 1.618 122.884 121.223 0.073 0.000 1.990 201 L HA -0.210 4.130 4.340 0.000 0.000 0.213 201 L C 2.279 179.217 176.870 0.114 0.000 1.072 201 L CA 1.912 56.805 54.840 0.088 0.000 0.755 201 L CB -0.533 41.566 42.059 0.066 0.000 0.889 201 L HN 0.056 nan 8.230 nan 0.000 0.432 202 K N -1.438 119.008 120.400 0.077 0.000 2.525 202 K HA 0.091 4.411 4.320 0.000 0.000 0.192 202 K C 1.593 178.270 176.600 0.128 0.000 1.029 202 K CA 0.894 57.225 56.287 0.074 0.000 1.029 202 K CB -0.196 32.312 32.500 0.014 0.000 0.814 202 K HN 0.263 nan 8.250 nan 0.000 0.503 203 A N 2.112 125.004 122.820 0.120 0.000 1.903 203 A HA -0.032 4.288 4.320 0.000 0.000 0.213 203 A C 1.578 179.246 177.584 0.139 0.000 1.185 203 A CA 0.769 52.874 52.037 0.114 0.000 0.628 203 A CB -0.233 18.817 19.000 0.083 0.000 0.830 203 A HN 0.309 nan 8.150 nan 0.000 0.446 204 N N -0.842 117.945 118.700 0.144 0.000 2.446 204 N HA 0.019 4.759 4.740 0.000 0.000 0.179 204 N C 0.174 175.785 175.510 0.168 0.000 1.054 204 N CA -0.075 53.054 53.050 0.132 0.000 0.905 204 N CB -0.392 38.153 38.487 0.098 0.000 0.973 204 N HN 0.445 nan 8.380 nan 0.000 0.448 205 F N 2.617 122.612 119.950 0.076 0.000 2.514 205 F HA -0.108 4.419 4.527 0.000 0.000 0.399 205 F C 1.031 176.908 175.800 0.129 0.000 1.011 205 F CA 0.625 58.678 58.000 0.089 0.000 1.109 205 F CB 0.427 39.470 39.000 0.072 0.000 0.980 205 F HN -0.153 nan 8.300 nan 0.000 0.538 206 K N 6.113 126.289 120.400 -0.373 0.000 2.438 206 K HA 0.182 4.502 4.320 0.000 0.000 0.205 206 K C -0.006 176.495 176.600 -0.164 0.000 1.033 206 K CA -0.336 55.895 56.287 -0.094 0.000 1.089 206 K CB 0.352 32.885 32.500 0.055 0.000 0.857 206 K HN 0.635 nan 8.250 nan 0.000 0.522 207 L N 0.936 121.581 121.223 -0.964 0.000 3.898 207 L HA -0.197 4.143 4.340 0.000 0.000 0.407 207 L C -0.949 175.899 176.870 -0.036 0.000 1.207 207 L CA 0.457 55.008 54.840 -0.483 0.000 0.931 207 L CB -0.919 41.133 42.059 -0.011 0.000 2.014 207 L HN 0.039 nan 8.230 nan 0.000 0.858 208 L N 1.331 122.457 121.223 -0.162 0.000 2.453 208 L HA 0.356 4.696 4.340 0.000 0.000 0.261 208 L C -0.439 176.383 176.870 -0.081 0.000 1.179 208 L CA -1.113 53.646 54.840 -0.136 0.000 0.813 208 L CB -0.241 41.701 42.059 -0.196 0.000 1.110 208 L HN 0.031 nan 8.230 nan 0.000 0.466 209 P HA -0.170 nan 4.420 nan 0.000 0.219 209 P C 0.511 177.650 177.300 -0.268 0.000 1.146 209 P CA 1.348 64.180 63.100 -0.446 0.000 0.808 209 P CB 0.227 31.351 31.700 -0.961 0.000 0.779 210 D N -0.844 119.458 120.400 -0.163 0.000 2.354 210 D HA -0.072 4.568 4.640 0.000 0.000 0.209 210 D C 0.645 176.952 176.300 0.012 0.000 1.015 210 D CA 0.142 54.108 54.000 -0.055 0.000 0.867 210 D CB -0.586 40.177 40.800 -0.061 0.000 0.933 210 D HN 0.261 nan 8.370 nan 0.000 0.520 211 Q N 1.179 120.990 119.800 0.019 0.000 2.664 211 Q HA 0.202 4.543 4.340 0.000 0.000 0.223 211 Q C 0.405 176.530 176.000 0.209 0.000 1.298 211 Q CA -0.192 55.673 55.803 0.103 0.000 0.965 211 Q CB 1.747 30.507 28.738 0.037 0.000 1.510 211 Q HN 0.057 nan 8.270 nan 0.000 0.567 212 V N 2.042 122.052 119.914 0.160 0.000 3.605 212 V HA -0.053 4.067 4.120 0.000 0.000 0.284 212 V C 1.013 177.181 176.094 0.123 0.000 1.386 212 V CA 0.558 62.950 62.300 0.153 0.000 1.053 212 V CB 0.611 32.498 31.823 0.107 0.000 0.857 212 V HN 0.506 nan 8.190 nan 0.000 0.436 213 E N 1.522 121.794 120.200 0.121 0.000 2.038 213 E HA -0.143 4.207 4.350 0.000 0.000 0.195 213 E C 2.285 178.928 176.600 0.073 0.000 1.000 213 E CA 1.898 58.352 56.400 0.090 0.000 0.803 213 E CB -0.651 29.103 29.700 0.089 0.000 0.750 213 E HN 0.629 nan 8.360 nan 0.000 0.448 214 A N 0.652 123.523 122.820 0.086 0.000 1.908 214 A HA -0.165 4.155 4.320 0.000 0.000 0.218 214 A C 2.231 179.782 177.584 -0.055 0.000 1.181 214 A CA 1.359 53.392 52.037 -0.008 0.000 0.627 214 A CB -0.743 18.197 19.000 -0.100 0.000 0.818 214 A HN 0.212 nan 8.150 nan 0.000 0.445 215 L N -1.028 120.184 121.223 -0.019 0.000 2.141 215 L HA -0.136 4.204 4.340 0.000 0.000 0.209 215 L C 3.001 179.868 176.870 -0.005 0.000 1.094 215 L CA 0.898 55.727 54.840 -0.018 0.000 0.763 215 L CB -0.555 41.538 42.059 0.056 0.000 0.908 215 L HN 0.428 nan 8.230 nan 0.000 0.437 216 A N 0.148 122.980 122.820 0.020 0.000 1.969 216 A HA -0.059 4.261 4.320 0.000 0.000 0.218 216 A C 2.546 180.143 177.584 0.021 0.000 1.169 216 A CA 1.456 53.507 52.037 0.022 0.000 0.635 216 A CB -0.464 18.558 19.000 0.037 0.000 0.810 216 A HN 0.375 nan 8.150 nan 0.000 0.445 217 A N -0.337 122.490 122.820 0.013 0.000 1.841 217 A HA -0.007 4.313 4.320 0.000 0.000 0.214 217 A C 2.180 179.758 177.584 -0.009 0.000 1.195 217 A CA 1.710 53.753 52.037 0.011 0.000 0.611 217 A CB -1.145 17.860 19.000 0.007 0.000 0.835 217 A HN 0.398 nan 8.150 nan 0.000 0.443 218 V N -0.308 119.580 119.914 -0.042 0.000 2.278 218 V HA -0.420 3.700 4.120 0.000 0.000 0.251 218 V C 2.719 178.736 176.094 -0.128 0.000 1.062 218 V CA 2.359 64.606 62.300 -0.087 0.000 1.038 218 V CB -1.247 30.503 31.823 -0.122 0.000 0.646 218 V HN 0.738 nan 8.190 nan 0.000 0.447 219 C N -0.629 118.625 119.300 -0.077 0.000 2.432 219 C HA -0.157 4.304 4.460 0.000 0.000 0.277 219 C C 2.775 177.847 174.990 0.136 0.000 1.249 219 C CA 1.329 60.341 59.018 -0.011 0.000 1.725 219 C CB -0.951 26.784 27.740 -0.009 0.000 2.028 219 C HN 0.642 nan 8.230 nan 0.000 0.477 220 K N 0.616 121.080 120.400 0.106 0.000 2.032 220 K HA -0.195 4.125 4.320 0.000 0.000 0.209 220 K C 1.922 178.603 176.600 0.135 0.000 1.048 220 K CA 2.123 58.489 56.287 0.131 0.000 0.927 220 K CB -0.403 32.153 32.500 0.093 0.000 0.712 220 K HN 0.442 nan 8.250 nan 0.000 0.441 221 T N 0.264 114.875 114.554 0.096 0.000 2.580 221 T HA -0.226 4.124 4.350 0.000 0.000 0.265 221 T C 1.135 175.955 174.700 0.200 0.000 1.063 221 T CA 1.812 63.972 62.100 0.101 0.000 1.170 221 T CB -0.615 68.258 68.868 0.010 0.000 0.863 221 T HN 0.589 nan 8.240 nan 0.000 0.418 222 W N 1.493 122.766 121.300 -0.044 0.000 2.313 222 W HA -0.158 4.502 4.660 0.000 0.000 0.293 222 W C 1.833 178.401 176.519 0.082 0.000 1.216 222 W CA 1.100 58.418 57.345 -0.045 0.000 1.223 222 W CB -0.457 28.764 29.460 -0.398 0.000 1.138 222 W HN 0.224 nan 8.180 nan 0.000 0.535 223 L N 0.022 121.436 121.223 0.319 0.000 2.044 223 L HA -0.203 4.137 4.340 0.000 0.000 0.205 223 L C 2.087 178.981 176.870 0.040 0.000 1.075 223 L CA 1.952 56.909 54.840 0.195 0.000 0.747 223 L CB -0.946 41.279 42.059 0.277 0.000 0.903 223 L HN 0.026 nan 8.230 nan 0.000 0.435 224 N N 0.062 118.800 118.700 0.064 0.000 2.084 224 N HA -0.193 4.547 4.740 0.000 0.000 0.190 224 N C 0.727 176.227 175.510 -0.015 0.000 1.030 224 N CA 1.161 54.229 53.050 0.031 0.000 0.849 224 N CB 0.037 38.562 38.487 0.064 0.000 1.012 224 N HN 0.424 nan 8.380 nan 0.000 0.423 225 E N 0.169 120.366 120.200 -0.005 0.000 2.462 225 E HA 0.169 4.519 4.350 0.000 0.000 0.255 225 E C -0.334 176.162 176.600 -0.173 0.000 1.311 225 E CA 0.064 56.440 56.400 -0.039 0.000 1.629 225 E CB 0.532 30.266 29.700 0.057 0.000 1.510 225 E HN 0.175 nan 8.360 nan 0.000 0.438 226 E N 0.141 120.150 120.200 -0.319 0.000 1.376 226 E HA -0.007 4.343 4.350 0.000 0.000 0.202 226 E C -0.432 175.649 176.600 -0.865 0.000 0.934 226 E CA 0.293 56.326 56.400 -0.613 0.000 0.997 226 E CB 0.084 29.208 29.700 -0.961 0.000 4.505 226 E HN 0.531 nan 8.360 nan 0.000 0.688 227 H N -0.463 118.396 119.070 -0.352 0.000 3.233 227 H HA 0.317 4.873 4.556 0.000 0.000 0.232 227 H C 0.738 175.987 175.328 -0.132 0.000 1.322 227 H CA -0.128 55.779 56.048 -0.235 0.000 1.043 227 H CB 0.440 30.052 29.762 -0.250 0.000 2.572 227 H HN -0.192 nan 8.280 nan 0.000 0.597 228 R N 0.495 120.962 120.500 -0.055 0.000 2.397 228 R HA -0.004 4.336 4.340 0.000 0.000 0.213 228 R C 1.081 177.364 176.300 -0.028 0.000 1.102 228 R CA 0.960 57.041 56.100 -0.031 0.000 1.040 228 R CB 0.112 30.388 30.300 -0.040 0.000 0.844 228 R HN 0.348 nan 8.270 nan 0.000 0.478 229 G N 0.080 108.867 108.800 -0.022 0.000 4.291 229 G HA2 0.162 4.122 3.960 0.000 0.000 0.304 229 G HA3 0.162 4.122 3.960 0.000 0.000 0.304 229 G C -0.708 174.182 174.900 -0.017 0.000 1.264 229 G CA -0.464 44.622 45.100 -0.023 0.000 1.039 229 G HN 0.021 nan 8.290 nan 0.000 0.578 230 L N 0.110 121.314 121.223 -0.031 0.000 2.350 230 L HA 0.660 5.000 4.340 0.000 0.000 0.275 230 L C -0.250 176.548 176.870 -0.119 0.000 1.099 230 L CA -0.564 54.231 54.840 -0.075 0.000 0.808 230 L CB 1.759 43.743 42.059 -0.126 0.000 1.149 230 L HN 0.130 nan 8.230 nan 0.000 0.442 231 Q N 3.140 122.866 119.800 -0.124 0.000 2.309 231 Q HA 0.718 5.058 4.340 0.000 0.000 0.264 231 Q C -1.701 174.195 176.000 -0.172 0.000 1.008 231 Q CA -0.208 55.519 55.803 -0.127 0.000 0.853 231 Q CB 1.790 30.477 28.738 -0.085 0.000 1.314 231 Q HN 0.670 nan 8.270 nan 0.000 0.448 232 L N 2.551 123.669 121.223 -0.175 0.000 2.406 232 L HA 0.488 4.828 4.340 0.000 0.000 0.270 232 L C -0.841 175.931 176.870 -0.164 0.000 0.982 232 L CA -0.699 54.034 54.840 -0.179 0.000 0.843 232 L CB 2.120 44.054 42.059 -0.207 0.000 1.225 232 L HN 0.582 nan 8.230 nan 0.000 0.412 233 T N 2.801 117.254 114.554 -0.167 0.000 2.728 233 T HA 0.365 4.715 4.350 0.000 0.000 0.296 233 T C 0.000 174.579 174.700 -0.202 0.000 0.940 233 T CA -0.196 61.726 62.100 -0.297 0.000 1.013 233 T CB 0.004 68.710 68.868 -0.269 0.000 0.912 233 T HN 0.375 nan 8.240 nan 0.000 0.484 234 F N 1.262 121.169 119.950 -0.072 0.000 2.891 234 F HA -0.189 4.338 4.527 0.001 0.000 0.272 234 F C 0.655 176.366 175.800 -0.148 0.000 1.004 234 F CA 0.169 58.094 58.000 -0.125 0.000 0.938 234 F CB -2.571 36.282 39.000 -0.245 0.000 0.939 234 F HN 0.569 nan 8.300 nan 0.000 0.833 235 T N -0.788 113.783 114.554 0.028 0.000 3.041 235 T HA 0.473 4.824 4.350 0.000 0.000 0.321 235 T C -0.471 174.221 174.700 -0.012 0.000 1.184 235 T CA -0.504 61.593 62.100 -0.004 0.000 1.050 235 T CB 2.280 71.152 68.868 0.006 0.000 1.159 235 T HN 0.317 nan 8.240 nan 0.000 0.469 236 S N 1.706 117.392 115.700 -0.023 0.000 2.513 236 S HA 0.202 4.673 4.470 0.000 0.000 0.276 236 S C 1.330 175.938 174.600 0.013 0.000 1.254 236 S CA -0.562 57.630 58.200 -0.013 0.000 1.053 236 S CB 0.461 63.643 63.200 -0.029 0.000 0.958 236 S HN 0.745 nan 8.310 nan 0.000 0.491 237 N N 3.498 122.207 118.700 0.016 0.000 2.223 237 N HA -0.134 4.606 4.740 0.000 0.000 0.185 237 N C 1.600 177.167 175.510 0.094 0.000 1.016 237 N CA 0.781 53.858 53.050 0.046 0.000 0.863 237 N CB -0.123 38.372 38.487 0.013 0.000 0.983 237 N HN 0.550 nan 8.380 nan 0.000 0.429 238 K N 0.783 121.214 120.400 0.052 0.000 2.057 238 K HA -0.052 4.268 4.320 0.000 0.000 0.206 238 K C 1.654 178.273 176.600 0.032 0.000 1.050 238 K CA 1.336 57.651 56.287 0.047 0.000 0.935 238 K CB -0.564 31.954 32.500 0.030 0.000 0.715 238 K HN 0.203 nan 8.250 nan 0.000 0.439 239 T N 0.841 115.382 114.554 -0.021 0.000 2.777 239 T HA -0.121 4.229 4.350 0.000 0.000 0.266 239 T C 1.642 176.318 174.700 -0.040 0.000 1.040 239 T CA 1.170 63.190 62.100 -0.133 0.000 1.141 239 T CB -0.408 68.249 68.868 -0.351 0.000 0.868 239 T HN 0.204 nan 8.240 nan 0.000 0.444 240 F N 1.926 121.828 119.950 -0.080 0.000 2.126 240 F HA -0.139 4.388 4.527 0.000 0.000 0.299 240 F C 2.240 178.052 175.800 0.020 0.000 1.096 240 F CA 0.874 58.865 58.000 -0.015 0.000 1.255 240 F CB -0.442 38.562 39.000 0.006 0.000 0.997 240 F HN -0.087 nan 8.300 nan 0.000 0.479 241 V N -0.519 119.498 119.914 0.172 0.000 2.307 241 V HA -0.302 3.818 4.120 0.000 0.000 0.245 241 V C 2.291 178.387 176.094 0.003 0.000 1.045 241 V CA 2.336 64.692 62.300 0.094 0.000 1.024 241 V CB -1.199 30.694 31.823 0.117 0.000 0.651 241 V HN 0.386 nan 8.190 nan 0.000 0.449 242 T N -0.002 114.552 114.554 0.000 0.000 2.684 242 T HA -0.214 4.136 4.350 0.000 0.000 0.267 242 T C 1.990 176.648 174.700 -0.071 0.000 1.036 242 T CA 1.673 63.766 62.100 -0.011 0.000 1.148 242 T CB -0.312 68.566 68.868 0.016 0.000 0.863 242 T HN 0.177 nan 8.240 nan 0.000 0.436 243 M N 0.606 120.132 119.600 -0.124 0.000 2.117 243 M HA 0.075 4.555 4.480 0.000 0.000 0.262 243 M C 2.347 178.514 176.300 -0.222 0.000 1.065 243 M CA 1.441 56.601 55.300 -0.232 0.000 1.114 243 M CB -1.197 31.295 32.600 -0.179 0.000 1.361 243 M HN 0.304 nan 8.290 nan 0.000 0.408 244 M N -0.645 118.866 119.600 -0.148 0.000 2.149 244 M HA -0.137 4.343 4.480 0.000 0.000 0.261 244 M C 2.192 178.489 176.300 -0.006 0.000 1.064 244 M CA 1.735 57.005 55.300 -0.050 0.000 1.102 244 M CB -0.982 31.531 32.600 -0.146 0.000 1.369 244 M HN 0.424 nan 8.290 nan 0.000 0.408 245 G N 0.064 108.844 108.800 -0.034 0.000 2.422 245 G HA2 -0.213 3.747 3.960 0.000 0.000 0.218 245 G HA3 -0.213 3.747 3.960 0.000 0.000 0.218 245 G C 1.571 176.472 174.900 0.003 0.000 1.146 245 G CA 0.765 45.865 45.100 0.000 0.000 0.769 245 G HN 0.343 nan 8.290 nan 0.000 0.547 246 R N -0.420 120.025 120.500 -0.092 0.000 2.070 246 R HA 0.027 4.367 4.340 0.000 0.000 0.232 246 R C 2.367 178.608 176.300 -0.098 0.000 1.138 246 R CA 1.453 57.463 56.100 -0.149 0.000 0.936 246 R CB -0.720 29.372 30.300 -0.347 0.000 0.839 246 R HN 0.333 nan 8.270 nan 0.000 0.429 247 F N 0.841 120.785 119.950 -0.010 0.000 2.154 247 F HA -0.203 4.324 4.527 0.000 0.000 0.301 247 F C 2.186 178.033 175.800 0.079 0.000 1.087 247 F CA 1.012 59.014 58.000 0.004 0.000 1.274 247 F CB -0.644 38.362 39.000 0.011 0.000 1.009 247 F HN 0.039 nan 8.300 nan 0.000 0.485 248 L N -0.355 121.012 121.223 0.240 0.000 2.005 248 L HA -0.256 4.084 4.340 0.000 0.000 0.207 248 L C 2.639 179.621 176.870 0.186 0.000 1.072 248 L CA 1.543 56.506 54.840 0.206 0.000 0.744 248 L CB -0.536 41.591 42.059 0.114 0.000 0.895 248 L HN 0.219 nan 8.230 nan 0.000 0.433 249 Q N -0.367 119.520 119.800 0.144 0.000 2.077 249 Q HA -0.287 4.053 4.340 0.000 0.000 0.206 249 Q C 2.112 178.169 176.000 0.095 0.000 0.989 249 Q CA 2.142 58.038 55.803 0.154 0.000 0.853 249 Q CB -0.149 28.686 28.738 0.161 0.000 0.907 249 Q HN 0.612 nan 8.270 nan 0.000 0.418 250 A N -0.063 122.777 122.820 0.033 0.000 1.892 250 A HA -0.230 4.090 4.320 0.000 0.000 0.218 250 A C 1.812 179.275 177.584 -0.201 0.000 1.188 250 A CA 1.682 53.664 52.037 -0.092 0.000 0.631 250 A CB -1.185 17.744 19.000 -0.119 0.000 0.822 250 A HN 0.595 nan 8.150 nan 0.000 0.447 251 Y N -1.148 119.058 120.300 -0.158 0.000 2.181 251 Y HA -0.130 4.420 4.550 0.000 0.000 0.288 251 Y C 2.251 177.908 175.900 -0.405 0.000 1.146 251 Y CA 1.462 59.308 58.100 -0.423 0.000 1.164 251 Y CB -0.431 37.615 38.460 -0.690 0.000 0.982 251 Y HN 0.296 nan 8.280 nan 0.000 0.515 252 L N 0.146 121.383 121.223 0.025 0.000 2.017 252 L HA -0.259 4.081 4.340 0.000 0.000 0.208 252 L C 2.194 179.164 176.870 0.168 0.000 1.073 252 L CA 1.869 56.832 54.840 0.204 0.000 0.745 252 L CB -0.787 41.434 42.059 0.270 0.000 0.894 252 L HN 0.248 nan 8.230 nan 0.000 0.432 253 Q N -1.570 118.269 119.800 0.065 0.000 2.079 253 Q HA -0.160 4.180 4.340 0.000 0.000 0.200 253 Q C 2.205 178.177 176.000 -0.046 0.000 0.974 253 Q CA 1.758 57.559 55.803 -0.005 0.000 0.840 253 Q CB -0.108 28.598 28.738 -0.054 0.000 0.898 253 Q HN 0.510 nan 8.270 nan 0.000 0.430 254 S N 0.764 116.413 115.700 -0.086 0.000 2.356 254 S HA -0.151 4.319 4.470 0.000 0.000 0.223 254 S C 1.536 176.118 174.600 -0.029 0.000 1.032 254 S CA 1.056 59.191 58.200 -0.108 0.000 1.005 254 S CB -0.387 62.689 63.200 -0.207 0.000 0.867 254 S HN 0.381 nan 8.310 nan 0.000 0.449 255 F N 2.569 122.437 119.950 -0.136 0.000 2.126 255 F HA -0.069 4.458 4.527 0.000 0.000 0.299 255 F C 2.145 177.943 175.800 -0.002 0.000 1.096 255 F CA 1.150 59.121 58.000 -0.049 0.000 1.255 255 F CB -0.544 38.471 39.000 0.024 0.000 0.997 255 F HN 0.178 nan 8.300 nan 0.000 0.479 256 A N -0.376 122.399 122.820 -0.074 0.000 2.218 256 A HA 0.103 4.423 4.320 0.000 0.000 0.209 256 A C 0.636 178.146 177.584 -0.123 0.000 1.168 256 A CA 0.459 52.401 52.037 -0.159 0.000 0.804 256 A CB -0.650 18.355 19.000 0.008 0.000 0.834 256 A HN 0.494 nan 8.150 nan 0.000 0.482 257 E N -0.738 119.397 120.200 -0.108 0.000 2.302 257 E HA -0.129 4.221 4.350 0.000 0.000 0.186 257 E C -1.207 175.343 176.600 -0.084 0.000 1.444 257 E CA 0.541 56.885 56.400 -0.094 0.000 0.671 257 E CB -1.554 28.091 29.700 -0.092 0.000 1.122 257 E HN 0.254 nan 8.360 nan 0.000 0.366 258 V N 1.367 121.212 119.914 -0.115 0.000 2.569 258 V HA 0.428 4.548 4.120 0.000 0.000 0.301 258 V C 0.197 176.107 176.094 -0.307 0.000 1.044 258 V CA -0.250 61.940 62.300 -0.183 0.000 0.874 258 V CB 2.221 33.940 31.823 -0.173 0.000 1.002 258 V HN 0.413 nan 8.190 nan 0.000 0.424 259 T N 1.610 115.990 114.554 -0.290 0.000 2.876 259 T HA 0.801 5.151 4.350 0.000 0.000 0.289 259 T C -1.293 173.291 174.700 -0.194 0.000 1.014 259 T CA -0.733 61.221 62.100 -0.243 0.000 0.986 259 T CB 1.874 70.678 68.868 -0.106 0.000 1.021 259 T HN 0.271 nan 8.240 nan 0.000 0.458 260 Y N 0.825 121.170 120.300 0.075 0.000 2.364 260 Y HA 0.471 5.021 4.550 0.000 0.000 0.340 260 Y C 0.682 176.607 175.900 0.043 0.000 0.975 260 Y CA -1.813 56.322 58.100 0.059 0.000 1.089 260 Y CB 1.574 40.086 38.460 0.087 0.000 1.192 260 Y HN 0.538 nan 8.280 nan 0.000 0.454 261 K N 2.445 122.926 120.400 0.135 0.000 2.401 261 K HA 0.103 4.424 4.320 0.000 0.000 0.278 261 K C -0.381 176.234 176.600 0.025 0.000 1.018 261 K CA 0.097 56.359 56.287 -0.042 0.000 0.981 261 K CB -0.032 32.332 32.500 -0.227 0.000 0.933 261 K HN 0.884 nan 8.250 nan 0.000 0.477 262 H N 0.007 119.124 119.070 0.078 0.000 2.880 262 H HA -0.207 4.349 4.556 0.000 0.000 0.304 262 H C -0.877 174.544 175.328 0.155 0.000 1.259 262 H CA 0.305 56.394 56.048 0.069 0.000 1.153 262 H CB -1.289 28.492 29.762 0.032 0.000 1.395 262 H HN 0.672 nan 8.280 nan 0.000 0.420 263 H N -0.152 119.002 119.070 0.140 0.000 3.155 263 H HA 0.324 4.880 4.556 0.000 0.000 0.328 263 H C -1.762 173.608 175.328 0.070 0.000 1.059 263 H CA -0.662 55.452 56.048 0.110 0.000 1.378 263 H CB 1.496 31.358 29.762 0.167 0.000 1.998 263 H HN 0.242 nan 8.280 nan 0.000 0.480 264 E N 6.982 126.866 120.200 -0.526 0.000 2.279 264 E HA 0.216 4.566 4.350 0.000 0.000 0.252 264 E C -2.130 174.103 176.600 -0.611 0.000 0.894 264 E CA -2.229 53.905 56.400 -0.442 0.000 0.785 264 E CB 1.916 31.505 29.700 -0.186 0.000 1.237 264 E HN 0.547 nan 8.360 nan 0.000 0.418 265 P HA -0.229 nan 4.420 nan 0.000 0.216 265 P C 1.216 178.405 177.300 -0.184 0.000 1.157 265 P CA 1.964 64.889 63.100 -0.292 0.000 0.880 265 P CB -0.075 31.559 31.700 -0.110 0.000 0.791 266 T N -4.261 110.181 114.554 -0.186 0.000 2.915 266 T HA 0.076 4.426 4.350 0.000 0.000 0.269 266 T C 1.698 176.244 174.700 -0.257 0.000 1.071 266 T CA 1.178 63.135 62.100 -0.238 0.000 1.132 266 T CB -1.604 67.223 68.868 -0.069 0.000 0.878 266 T HN 0.333 nan 8.240 nan 0.000 0.479 267 G N 0.384 109.079 108.800 -0.174 0.000 2.225 267 G HA2 -0.237 3.724 3.960 0.000 0.000 0.267 267 G HA3 -0.237 3.724 3.960 0.000 0.000 0.267 267 G C 0.167 174.984 174.900 -0.138 0.000 1.024 267 G CA 0.075 45.091 45.100 -0.141 0.000 0.784 267 G HN 0.814 nan 8.290 nan 0.000 0.507 268 C N -0.930 118.307 119.300 -0.105 0.000 3.044 268 C HA 1.036 5.496 4.460 0.000 0.000 0.315 268 C C 0.402 175.385 174.990 -0.012 0.000 1.320 268 C CA 0.129 59.108 59.018 -0.066 0.000 1.582 268 C CB 1.841 29.589 27.740 0.014 0.000 2.039 268 C HN 1.575 nan 8.230 nan 0.000 0.466 269 A N 0.921 123.748 122.820 0.011 0.000 2.574 269 A HA 0.749 5.070 4.320 0.000 0.000 0.297 269 A C -1.906 175.777 177.584 0.165 0.000 1.062 269 A CA -0.330 51.766 52.037 0.098 0.000 0.686 269 A CB 0.708 19.795 19.000 0.145 0.000 1.285 269 A HN 0.621 nan 8.150 nan 0.000 0.403 270 L N 1.980 123.350 121.223 0.245 0.000 2.268 270 L HA 0.303 4.643 4.340 0.000 0.000 0.289 270 L C -0.631 176.545 176.870 0.511 0.000 1.064 270 L CA -0.148 54.902 54.840 0.349 0.000 0.824 270 L CB 0.089 42.336 42.059 0.313 0.000 1.202 270 L HN 0.722 nan 8.230 nan 0.000 0.433 271 W N 5.887 127.339 121.300 0.255 0.000 2.342 271 W HA 0.317 4.977 4.660 0.000 0.000 0.310 271 W C -0.095 176.545 176.519 0.202 0.000 1.128 271 W CA -1.216 56.282 57.345 0.256 0.000 1.322 271 W CB 0.837 30.387 29.460 0.150 0.000 1.251 271 W HN 0.387 nan 8.180 nan 0.000 0.439 272 L N 9.283 130.444 121.223 -0.104 0.000 2.533 272 L HA 0.081 4.421 4.340 0.000 0.000 0.239 272 L C 1.180 177.645 176.870 -0.674 0.000 1.376 272 L CA -0.280 54.236 54.840 -0.540 0.000 1.240 272 L CB -0.969 40.751 42.059 -0.565 0.000 1.487 272 L HN 0.406 nan 8.230 nan 0.000 0.419 273 H N 1.361 119.734 119.070 -1.162 0.000 2.897 273 H HA 0.033 4.589 4.556 0.000 0.000 0.347 273 H C -0.313 174.630 175.328 -0.640 0.000 1.068 273 H CA -0.203 55.016 56.048 -1.381 0.000 1.426 273 H CB 0.485 29.227 29.762 -1.700 0.000 1.410 273 H HN 0.463 nan 8.280 nan 0.000 0.597 274 R N 2.590 122.775 120.500 -0.525 0.000 2.700 274 R HA 0.221 4.561 4.340 0.000 0.000 0.377 274 R C 0.231 176.345 176.300 -0.311 0.000 1.130 274 R CA -0.229 55.630 56.100 -0.401 0.000 1.055 274 R CB -0.020 30.142 30.300 -0.230 0.000 1.387 274 R HN 0.528 nan 8.270 nan 0.000 0.580 275 C N 0.081 119.152 119.300 -0.381 0.000 2.546 275 C HA 0.193 4.653 4.460 0.000 0.000 0.275 275 C C 1.821 176.665 174.990 -0.243 0.000 1.393 275 C CA 0.177 58.936 59.018 -0.432 0.000 1.703 275 C CB -0.789 26.250 27.740 -1.168 0.000 1.710 275 C HN 0.574 nan 8.230 nan 0.000 0.581 276 A N -0.274 122.459 122.820 -0.145 0.000 2.508 276 A HA 0.212 4.532 4.320 0.000 0.000 0.250 276 A C 1.654 179.192 177.584 -0.076 0.000 1.208 276 A CA -0.035 51.965 52.037 -0.061 0.000 0.960 276 A CB 0.004 19.020 19.000 0.026 0.000 1.099 276 A HN 0.509 nan 8.150 nan 0.000 0.542 277 E N -0.093 120.045 120.200 -0.104 0.000 2.024 277 E HA 0.050 4.400 4.350 0.000 0.000 0.190 277 E C -0.140 176.426 176.600 -0.058 0.000 0.974 277 E CA 0.563 56.914 56.400 -0.081 0.000 0.810 277 E CB 0.067 29.710 29.700 -0.095 0.000 0.775 277 E HN 0.397 nan 8.360 nan 0.000 0.453 278 I N 2.319 122.854 120.570 -0.059 0.000 2.359 278 I HA 0.148 4.318 4.170 0.000 0.000 0.294 278 I C 0.377 176.472 176.117 -0.037 0.000 0.987 278 I CA -0.519 60.757 61.300 -0.041 0.000 1.225 278 I CB 1.003 38.980 38.000 -0.038 0.000 1.366 278 I HN -0.005 nan 8.210 nan 0.000 0.466 279 E N 3.630 123.815 120.200 -0.025 0.000 2.413 279 E HA 0.162 4.512 4.350 0.000 0.000 0.263 279 E C 1.253 177.842 176.600 -0.018 0.000 1.015 279 E CA 0.821 57.210 56.400 -0.018 0.000 0.916 279 E CB 0.603 30.298 29.700 -0.008 0.000 0.947 279 E HN 0.901 nan 8.360 nan 0.000 0.440 280 G N 3.140 111.930 108.800 -0.016 0.000 2.228 280 G HA2 -0.364 3.596 3.960 0.000 0.000 0.270 280 G HA3 -0.364 3.596 3.960 0.000 0.000 0.270 280 G C 0.361 175.251 174.900 -0.017 0.000 0.976 280 G CA 0.946 46.038 45.100 -0.014 0.000 0.636 280 G HN 0.513 nan 8.290 nan 0.000 0.542 281 E N 0.174 120.358 120.200 -0.027 0.000 2.156 281 E HA 0.674 5.024 4.350 0.000 0.000 0.279 281 E C 0.378 176.949 176.600 -0.048 0.000 0.965 281 E CA -0.769 55.614 56.400 -0.028 0.000 0.789 281 E CB 0.560 30.242 29.700 -0.030 0.000 1.098 281 E HN 0.342 nan 8.360 nan 0.000 0.397 282 L N 3.333 124.544 121.223 -0.020 0.000 2.271 282 L HA 0.636 4.976 4.340 0.000 0.000 0.265 282 L C -0.410 176.476 176.870 0.026 0.000 1.013 282 L CA -1.088 53.737 54.840 -0.025 0.000 0.820 282 L CB 1.857 43.959 42.059 0.071 0.000 1.352 282 L HN 0.449 nan 8.230 nan 0.000 0.443 283 K N 0.518 120.959 120.400 0.069 0.000 2.619 283 K HA 0.316 4.636 4.320 0.000 0.000 0.251 283 K C -0.846 175.945 176.600 0.317 0.000 0.987 283 K CA -0.624 55.750 56.287 0.145 0.000 0.844 283 K CB 1.959 34.517 32.500 0.095 0.000 1.237 283 K HN 0.786 nan 8.250 nan 0.000 0.447 284 C N 0.707 120.164 119.300 0.261 0.000 2.713 284 C HA 0.208 4.668 4.460 0.000 0.000 0.330 284 C C 1.964 177.098 174.990 0.240 0.000 1.416 284 C CA -0.755 58.400 59.018 0.228 0.000 2.351 284 C CB -0.569 27.242 27.740 0.117 0.000 2.388 284 C HN 0.957 nan 8.230 nan 0.000 0.729 285 L N 0.199 121.372 121.223 -0.084 0.000 2.651 285 L HA -0.110 4.230 4.340 0.000 0.000 0.236 285 L C 2.129 178.957 176.870 -0.070 0.000 1.173 285 L CA 1.294 56.027 54.840 -0.179 0.000 0.843 285 L CB -1.084 40.786 42.059 -0.315 0.000 0.964 285 L HN 0.812 nan 8.230 nan 0.000 0.454 286 H N -0.697 118.287 119.070 -0.143 0.000 2.525 286 H HA 0.098 4.654 4.556 0.001 0.000 0.275 286 H C 1.768 177.109 175.328 0.021 0.000 0.984 286 H CA 0.660 56.547 56.048 -0.268 0.000 1.264 286 H CB 0.485 30.043 29.762 -0.340 0.000 1.432 286 H HN 0.353 nan 8.280 nan 0.000 0.549 287 G N 0.562 109.516 108.800 0.257 0.000 2.176 287 G HA2 -0.297 3.663 3.960 0.000 0.000 0.232 287 G HA3 -0.297 3.663 3.960 0.000 0.000 0.232 287 G C 0.303 175.289 174.900 0.144 0.000 0.986 287 G CA 0.311 45.545 45.100 0.223 0.000 0.643 287 G HN 0.544 nan 8.290 nan 0.000 0.522 288 S N 0.274 116.056 115.700 0.138 0.000 2.593 288 S HA 0.807 5.277 4.470 0.000 0.000 0.297 288 S C 0.946 175.586 174.600 0.068 0.000 1.112 288 S CA -0.511 57.733 58.200 0.074 0.000 1.043 288 S CB 2.003 65.222 63.200 0.032 0.000 1.054 288 S HN 1.205 nan 8.310 nan 0.000 0.516 289 I N -0.751 119.837 120.570 0.031 0.000 3.543 289 I HA 0.214 4.385 4.170 0.000 0.000 0.262 289 I C 0.114 176.251 176.117 0.034 0.000 1.301 289 I CA -0.381 60.935 61.300 0.027 0.000 1.242 289 I CB -0.017 37.986 38.000 0.005 0.000 1.402 289 I HN 0.535 nan 8.210 nan 0.000 0.671 290 M N 2.304 121.926 119.600 0.037 0.000 2.321 290 M HA 0.450 4.930 4.480 0.000 0.000 0.315 290 M C -0.768 175.544 176.300 0.019 0.000 1.052 290 M CA -0.874 54.451 55.300 0.042 0.000 0.936 290 M CB 2.112 34.761 32.600 0.080 0.000 1.639 290 M HN 0.343 nan 8.290 nan 0.000 0.433 291 I N 2.113 122.688 120.570 0.009 0.000 2.638 291 I HA 0.130 4.300 4.170 0.000 0.000 0.286 291 I C 0.198 176.320 176.117 0.007 0.000 1.088 291 I CA -0.101 61.199 61.300 0.001 0.000 1.397 291 I CB 0.277 38.273 38.000 -0.008 0.000 1.414 291 I HN 0.700 nan 8.210 nan 0.000 0.566 292 N N 4.684 123.387 118.700 0.005 0.000 2.498 292 N HA 0.305 5.045 4.740 0.000 0.000 0.287 292 N C -0.615 174.905 175.510 0.017 0.000 1.097 292 N CA -0.336 52.718 53.050 0.006 0.000 0.973 292 N CB 1.021 39.511 38.487 0.004 0.000 1.153 292 N HN 0.340 nan 8.380 nan 0.000 0.472 336 A N 0.778 123.585 122.820 -0.021 0.000 2.406 336 A HA 0.679 4.999 4.320 0.000 0.000 0.243 336 A C 0.038 177.550 177.584 -0.120 0.000 1.082 336 A CA 0.142 52.113 52.037 -0.110 0.000 0.786 336 A CB 0.458 19.438 19.000 -0.033 0.000 1.029 336 A HN 0.141 nan 8.150 nan 0.000 0.495 337 R N -0.318 120.039 120.500 -0.238 0.000 2.628 337 R HA 0.552 4.892 4.340 0.000 0.000 0.288 337 R C -0.882 175.298 176.300 -0.200 0.000 0.980 337 R CA -0.316 55.722 56.100 -0.104 0.000 0.891 337 R CB 0.725 31.063 30.300 0.064 0.000 1.188 337 R HN 1.073 nan 8.270 nan 0.000 0.450 338 C N -1.257 118.024 119.300 -0.031 0.000 3.080 338 C HA 0.582 5.042 4.460 0.000 0.000 0.307 338 C C 0.863 175.895 174.990 0.070 0.000 1.311 338 C CA -1.305 57.754 59.018 0.069 0.000 1.533 338 C CB 1.263 29.124 27.740 0.202 0.000 1.970 338 C HN 0.971 nan 8.230 nan 0.000 0.467 339 C N 1.924 121.290 119.300 0.111 0.000 2.642 339 C HA 0.250 4.710 4.460 0.000 0.000 0.420 339 C C 2.041 177.069 174.990 0.063 0.000 1.349 339 C CA 0.827 59.917 59.018 0.120 0.000 1.821 339 C CB -0.329 27.527 27.740 0.193 0.000 2.637 339 C HN 1.119 nan 8.230 nan 0.000 0.605 340 V N 5.989 125.897 119.914 -0.010 0.000 2.453 340 V HA -0.165 3.955 4.120 0.000 0.000 0.252 340 V C 2.158 178.116 176.094 -0.227 0.000 1.068 340 V CA 2.158 64.367 62.300 -0.151 0.000 1.070 340 V CB -0.843 30.822 31.823 -0.263 0.000 0.664 340 V HN 0.956 nan 8.190 nan 0.000 0.461 341 H N -0.630 118.394 119.070 -0.077 0.000 2.556 341 H HA 0.074 4.630 4.556 -0.000 0.000 0.273 341 H C 0.437 175.757 175.328 -0.013 0.000 1.030 341 H CA 0.752 56.763 56.048 -0.062 0.000 1.156 341 H CB 0.109 29.813 29.762 -0.097 0.000 1.326 341 H HN 0.539 nan 8.280 nan 0.000 0.609 342 D N -0.153 120.282 120.400 0.058 0.000 2.571 342 D HA 0.171 4.811 4.640 0.000 0.000 0.239 342 D C 1.724 178.015 176.300 -0.014 0.000 1.267 342 D CA -0.029 53.984 54.000 0.021 0.000 0.823 342 D CB 0.550 41.359 40.800 0.014 0.000 1.056 342 D HN 0.219 nan 8.370 nan 0.000 0.494 343 A N 0.690 123.495 122.820 -0.025 0.000 1.972 343 A HA -0.027 4.293 4.320 0.000 0.000 0.219 343 A C 2.129 179.696 177.584 -0.028 0.000 1.169 343 A CA 1.810 53.827 52.037 -0.034 0.000 0.635 343 A CB -0.039 18.928 19.000 -0.055 0.000 0.810 343 A HN 0.244 nan 8.150 nan 0.000 0.446 344 A N -1.789 121.017 122.820 -0.024 0.000 2.132 344 A HA 0.246 4.566 4.320 0.000 0.000 0.213 344 A C 1.067 178.632 177.584 -0.032 0.000 1.154 344 A CA 0.333 52.356 52.037 -0.022 0.000 0.753 344 A CB -0.611 18.382 19.000 -0.013 0.000 0.826 344 A HN 0.472 nan 8.150 nan 0.000 0.469 345 C N 1.869 121.140 119.300 -0.047 0.000 2.604 345 C HA 0.406 4.866 4.460 0.000 0.000 0.396 345 C C -1.979 172.954 174.990 -0.096 0.000 1.282 345 C CA -0.948 58.022 59.018 -0.081 0.000 2.292 345 C CB 0.433 28.099 27.740 -0.124 0.000 2.633 345 C HN 0.434 nan 8.230 nan 0.000 0.620 346 P HA 0.292 nan 4.420 nan 0.000 0.284 346 P C 0.390 177.591 177.300 -0.164 0.000 1.343 346 P CA 1.000 64.036 63.100 -0.106 0.000 0.826 346 P CB 0.691 32.339 31.700 -0.088 0.000 0.956 347 A N 5.686 128.437 122.820 -0.116 0.000 4.404 347 A HA -0.380 3.940 4.320 0.000 0.000 0.367 347 A C 1.776 179.114 177.584 -0.409 0.000 1.591 347 A CA 2.733 54.700 52.037 -0.116 0.000 0.807 347 A CB -2.507 16.445 19.000 -0.079 0.000 1.524 347 A HN 0.534 nan 8.150 nan 0.000 0.540 348 N N 0.077 118.400 118.700 -0.628 0.000 2.353 348 N HA 0.145 4.885 4.740 0.000 0.000 0.185 348 N C 0.609 175.485 175.510 -1.056 0.000 1.098 348 N CA 0.585 52.981 53.050 -1.090 0.000 0.872 348 N CB 0.052 38.035 38.487 -0.841 0.000 0.970 348 N HN 0.705 nan 8.380 nan 0.000 0.467 349 Q N -0.220 119.164 119.800 -0.693 0.000 2.394 349 Q HA 0.165 4.505 4.340 0.000 0.000 0.248 349 Q C -0.953 174.555 176.000 -0.820 0.000 0.992 349 Q CA 0.261 55.721 55.803 -0.572 0.000 0.888 349 Q CB 0.783 29.362 28.738 -0.264 0.000 1.257 349 Q HN 0.168 nan 8.270 nan 0.000 0.462 350 F N 0.079 119.806 119.950 -0.372 0.000 2.495 350 F HA 0.253 4.780 4.527 0.000 0.000 0.327 350 F C 0.722 176.321 175.800 -0.334 0.000 1.103 350 F CA -0.772 56.916 58.000 -0.521 0.000 0.949 350 F CB 1.621 39.865 39.000 -1.261 0.000 1.142 350 F HN 0.500 nan 8.300 nan 0.000 0.457 351 S N 1.073 116.774 115.700 0.003 0.000 2.652 351 S HA 0.471 4.941 4.470 0.000 0.000 0.267 351 S C 1.232 175.920 174.600 0.146 0.000 1.201 351 S CA -0.059 58.182 58.200 0.068 0.000 0.996 351 S CB 1.032 64.277 63.200 0.074 0.000 1.054 351 S HN 0.845 nan 8.310 nan 0.000 0.561 352 G N -0.439 108.453 108.800 0.153 0.000 2.880 352 G HA2 0.112 4.072 3.960 0.000 0.000 0.209 352 G HA3 0.112 4.072 3.960 0.000 0.000 0.209 352 G C 0.897 175.901 174.900 0.174 0.000 1.157 352 G CA -0.206 45.003 45.100 0.181 0.000 0.779 352 G HN 0.578 nan 8.290 nan 0.000 0.539 353 K N 0.647 121.139 120.400 0.154 0.000 2.358 353 K HA 0.198 4.518 4.320 0.000 0.000 0.200 353 K C 0.877 177.573 176.600 0.161 0.000 1.030 353 K CA -0.152 56.208 56.287 0.121 0.000 1.097 353 K CB 0.813 33.328 32.500 0.026 0.000 0.862 353 K HN 0.184 nan 8.250 nan 0.000 0.534 354 S N 0.557 116.392 115.700 0.226 0.000 2.600 354 S HA 0.026 4.497 4.470 0.000 0.000 0.265 354 S C 1.376 176.138 174.600 0.270 0.000 1.325 354 S CA -0.418 57.934 58.200 0.254 0.000 1.002 354 S CB 0.546 63.878 63.200 0.220 0.000 0.921 354 S HN 0.502 nan 8.310 nan 0.000 0.554 355 C N 0.466 119.836 119.300 0.117 0.000 2.926 355 C HA 0.653 5.113 4.460 0.000 0.000 0.272 355 C C 1.740 176.750 174.990 0.035 0.000 1.249 355 C CA -0.092 58.910 59.018 -0.025 0.000 1.691 355 C CB -0.924 26.465 27.740 -0.585 0.000 1.983 355 C HN 1.303 nan 8.230 nan 0.000 0.615 356 G N 0.861 109.660 108.800 -0.002 0.000 2.176 356 G HA2 -0.311 3.649 3.960 0.000 0.000 0.253 356 G HA3 -0.311 3.649 3.960 0.000 0.000 0.253 356 G C -0.067 174.748 174.900 -0.142 0.000 0.979 356 G CA 0.454 45.373 45.100 -0.301 0.000 0.641 356 G HN 0.624 nan 8.290 nan 0.000 0.530 357 M N 0.136 119.738 119.600 0.003 0.000 2.200 357 M HA 0.677 5.157 4.480 0.000 0.000 0.355 357 M C -0.521 175.818 176.300 0.065 0.000 1.283 357 M CA -0.304 54.957 55.300 -0.065 0.000 1.124 357 M CB 0.363 32.868 32.600 -0.157 0.000 1.625 357 M HN 0.329 nan 8.290 nan 0.000 0.463 358 F N 4.889 124.657 119.950 -0.303 0.000 2.635 358 F HA 0.578 5.105 4.527 0.000 0.000 0.314 358 F C -2.322 173.267 175.800 -0.352 0.000 1.119 358 F CA -0.846 57.029 58.000 -0.209 0.000 1.000 358 F CB 1.260 40.309 39.000 0.081 0.000 1.278 358 F HN 0.404 nan 8.300 nan 0.000 0.446 359 F N 3.765 123.261 119.950 -0.758 0.000 2.536 359 F HA 0.364 4.891 4.527 0.001 0.000 0.322 359 F C 0.835 176.218 175.800 -0.696 0.000 1.144 359 F CA -0.762 56.974 58.000 -0.440 0.000 0.924 359 F CB 1.928 40.826 39.000 -0.169 0.000 1.181 359 F HN 0.447 nan 8.300 nan 0.000 0.438 360 S N 0.899 116.542 115.700 -0.094 0.000 2.368 360 S HA -0.066 4.405 4.470 0.000 0.000 0.224 360 S C 0.261 174.855 174.600 -0.010 0.000 1.029 360 S CA 0.953 59.152 58.200 -0.002 0.000 0.988 360 S CB -0.161 63.137 63.200 0.163 0.000 0.838 360 S HN 0.579 nan 8.310 nan 0.000 0.462 361 E N 0.281 120.491 120.200 0.016 0.000 2.149 361 E HA 0.373 4.723 4.350 0.000 0.000 0.255 361 E C 0.769 177.355 176.600 -0.022 0.000 0.888 361 E CA -0.379 56.020 56.400 -0.002 0.000 0.742 361 E CB 1.306 31.004 29.700 -0.004 0.000 1.164 361 E HN 0.289 nan 8.360 nan 0.000 0.422 362 G N 2.633 111.424 108.800 -0.015 0.000 2.422 362 G HA2 -0.290 3.670 3.960 0.000 0.000 0.218 362 G HA3 -0.290 3.670 3.960 0.000 0.000 0.218 362 G C 1.407 176.275 174.900 -0.053 0.000 1.146 362 G CA 0.967 46.054 45.100 -0.022 0.000 0.769 362 G HN 0.544 nan 8.290 nan 0.000 0.547 363 A N 0.914 123.716 122.820 -0.030 0.000 1.845 363 A HA -0.034 4.287 4.320 0.000 0.000 0.215 363 A C 2.210 179.777 177.584 -0.029 0.000 1.195 363 A CA 2.156 54.180 52.037 -0.020 0.000 0.616 363 A CB -0.579 18.418 19.000 -0.005 0.000 0.832 363 A HN 0.360 nan 8.150 nan 0.000 0.443 364 K N -0.390 119.989 120.400 -0.035 0.000 2.074 364 K HA -0.175 4.145 4.320 0.000 0.000 0.209 364 K C 2.120 178.670 176.600 -0.083 0.000 1.048 364 K CA 1.419 57.683 56.287 -0.039 0.000 0.926 364 K CB -0.355 32.123 32.500 -0.036 0.000 0.713 364 K HN 0.394 nan 8.250 nan 0.000 0.444 365 A N 0.942 123.659 122.820 -0.172 0.000 1.940 365 A HA -0.260 4.060 4.320 0.000 0.000 0.219 365 A C 2.063 179.611 177.584 -0.060 0.000 1.176 365 A CA 1.850 53.688 52.037 -0.332 0.000 0.631 365 A CB -0.608 17.871 19.000 -0.869 0.000 0.814 365 A HN 0.590 nan 8.150 nan 0.000 0.446 366 Q N -0.319 119.473 119.800 -0.014 0.000 2.123 366 Q HA -0.086 4.254 4.340 0.000 0.000 0.199 366 Q C 1.829 177.878 176.000 0.081 0.000 0.966 366 Q CA 1.550 57.402 55.803 0.081 0.000 0.845 366 Q CB -0.178 28.559 28.738 -0.001 0.000 0.907 366 Q HN 0.411 nan 8.270 nan 0.000 0.439 367 V N 1.103 121.037 119.914 0.032 0.000 2.392 367 V HA -0.283 3.837 4.120 0.000 0.000 0.249 367 V C 2.371 178.478 176.094 0.022 0.000 1.059 367 V CA 1.782 64.110 62.300 0.047 0.000 1.051 367 V CB -1.164 30.700 31.823 0.068 0.000 0.658 367 V HN 0.513 nan 8.190 nan 0.000 0.455 368 A N -0.710 122.090 122.820 -0.035 0.000 1.972 368 A HA -0.144 4.176 4.320 0.000 0.000 0.219 368 A C 2.009 179.463 177.584 -0.216 0.000 1.169 368 A CA 1.655 53.605 52.037 -0.146 0.000 0.635 368 A CB -0.622 18.217 19.000 -0.267 0.000 0.810 368 A HN 0.491 nan 8.150 nan 0.000 0.446 369 F N 0.146 120.019 119.950 -0.128 0.000 2.293 369 F HA -0.005 4.523 4.527 0.000 0.000 0.297 369 F C 2.330 178.075 175.800 -0.091 0.000 1.089 369 F CA 1.264 59.188 58.000 -0.125 0.000 1.377 369 F CB 0.064 39.002 39.000 -0.104 0.000 1.051 369 F HN 0.062 nan 8.300 nan 0.000 0.511 370 K N 0.271 120.678 120.400 0.012 0.000 2.097 370 K HA -0.221 4.099 4.320 0.000 0.000 0.205 370 K C 2.050 178.462 176.600 -0.312 0.000 1.050 370 K CA 1.586 57.718 56.287 -0.259 0.000 0.938 370 K CB -0.475 31.701 32.500 -0.540 0.000 0.718 370 K HN 0.339 nan 8.250 nan 0.000 0.442 371 Q N 1.565 121.304 119.800 -0.102 0.000 2.079 371 Q HA -0.155 4.185 4.340 0.000 0.000 0.200 371 Q C 1.955 178.046 176.000 0.151 0.000 0.974 371 Q CA 1.380 57.268 55.803 0.141 0.000 0.840 371 Q CB -0.414 28.418 28.738 0.157 0.000 0.898 371 Q HN 0.180 nan 8.270 nan 0.000 0.430 372 I N 0.484 121.088 120.570 0.056 0.000 2.394 372 I HA -0.154 4.016 4.170 0.000 0.000 0.251 372 I C 2.188 178.434 176.117 0.214 0.000 1.136 372 I CA 1.512 62.860 61.300 0.081 0.000 1.425 372 I CB -0.390 37.586 38.000 -0.040 0.000 1.079 372 I HN 0.332 nan 8.210 nan 0.000 0.425 373 K N 0.335 120.849 120.400 0.189 0.000 2.025 373 K HA -0.143 4.177 4.320 0.000 0.000 0.207 373 K C 2.150 178.886 176.600 0.226 0.000 1.049 373 K CA 1.387 57.807 56.287 0.222 0.000 0.933 373 K CB -0.270 32.325 32.500 0.157 0.000 0.714 373 K HN 0.383 nan 8.250 nan 0.000 0.438 374 A N 0.838 123.779 122.820 0.201 0.000 1.883 374 A HA -0.191 4.129 4.320 0.000 0.000 0.217 374 A C 2.021 179.765 177.584 0.266 0.000 1.186 374 A CA 1.483 53.657 52.037 0.229 0.000 0.624 374 A CB -0.906 18.294 19.000 0.333 0.000 0.822 374 A HN 0.504 nan 8.150 nan 0.000 0.444 375 F N 0.296 120.337 119.950 0.152 0.000 2.095 375 F HA -0.222 4.305 4.527 0.000 0.000 0.298 375 F C 2.374 178.276 175.800 0.170 0.000 1.104 375 F CA 2.270 60.352 58.000 0.136 0.000 1.232 375 F CB -0.234 38.838 39.000 0.119 0.000 0.987 375 F HN 0.151 nan 8.300 nan 0.000 0.475 376 M N -0.460 119.450 119.600 0.515 0.000 2.279 376 M HA -0.227 4.253 4.480 0.000 0.000 0.264 376 M C 2.080 178.687 176.300 0.513 0.000 1.062 376 M CA 1.496 57.105 55.300 0.513 0.000 1.099 376 M CB -0.465 32.426 32.600 0.485 0.000 1.394 376 M HN 0.311 nan 8.290 nan 0.000 0.426 377 Q N -0.019 119.989 119.800 0.346 0.000 2.049 377 Q HA -0.063 4.277 4.340 0.000 0.000 0.198 377 Q C 2.349 178.430 176.000 0.133 0.000 0.971 377 Q CA 1.465 57.371 55.803 0.171 0.000 0.833 377 Q CB -0.212 28.484 28.738 -0.069 0.000 0.896 377 Q HN 0.566 nan 8.270 nan 0.000 0.434 378 A N 1.040 123.885 122.820 0.041 0.000 1.883 378 A HA -0.206 4.114 4.320 0.000 0.000 0.217 378 A C 2.014 179.522 177.584 -0.127 0.000 1.186 378 A CA 1.382 53.383 52.037 -0.060 0.000 0.624 378 A CB -0.708 18.208 19.000 -0.140 0.000 0.822 378 A HN 0.342 nan 8.150 nan 0.000 0.444 379 L N -2.235 118.860 121.223 -0.212 0.000 2.201 379 L HA 0.014 4.354 4.340 0.000 0.000 0.212 379 L C -0.136 176.376 176.870 -0.598 0.000 1.105 379 L CA 1.337 55.913 54.840 -0.440 0.000 0.775 379 L CB -0.433 41.309 42.059 -0.529 0.000 0.913 379 L HN 0.459 nan 8.230 nan 0.000 0.440 380 Y N -1.738 118.616 120.300 0.090 0.000 2.535 380 Y HA 0.332 4.882 4.550 0.000 0.000 0.351 380 Y C -1.807 174.218 175.900 0.209 0.000 1.050 380 Y CA -1.951 56.215 58.100 0.109 0.000 1.168 380 Y CB 0.313 38.800 38.460 0.045 0.000 1.116 380 Y HN 0.003 nan 8.280 nan 0.000 0.654 381 P HA -0.148 nan 4.420 nan 0.000 0.215 381 P C 0.619 178.032 177.300 0.187 0.000 1.157 381 P CA 1.607 64.799 63.100 0.154 0.000 0.874 381 P CB 0.359 32.101 31.700 0.069 0.000 0.790 382 N N -0.732 118.070 118.700 0.169 0.000 2.455 382 N HA 0.229 4.969 4.740 0.000 0.000 0.258 382 N C -0.287 175.317 175.510 0.156 0.000 1.158 382 N CA -0.132 53.002 53.050 0.141 0.000 0.893 382 N CB -0.475 38.067 38.487 0.091 0.000 1.173 382 N HN 0.035 nan 8.380 nan 0.000 0.503 383 A N 0.247 123.210 122.820 0.239 0.000 2.404 383 A HA 0.130 4.450 4.320 0.000 0.000 0.273 383 A C 1.215 178.850 177.584 0.086 0.000 1.144 383 A CA -0.239 51.851 52.037 0.088 0.000 0.806 383 A CB 0.515 19.407 19.000 -0.179 0.000 1.080 383 A HN 0.324 nan 8.150 nan 0.000 0.509 384 Q N 1.151 120.965 119.800 0.023 0.000 1.967 384 Q HA -0.033 4.307 4.340 0.000 0.000 0.202 384 Q C 0.852 176.867 176.000 0.024 0.000 0.985 384 Q CA 1.802 57.624 55.803 0.031 0.000 0.839 384 Q CB -0.089 28.653 28.738 0.007 0.000 0.906 384 Q HN 0.741 nan 8.270 nan 0.000 0.423 385 T N -2.661 111.867 114.554 -0.042 0.000 2.906 385 T HA 0.542 4.892 4.350 0.000 0.000 0.295 385 T C 0.008 174.615 174.700 -0.155 0.000 1.061 385 T CA 0.084 62.156 62.100 -0.046 0.000 1.000 385 T CB 1.761 70.609 68.868 -0.034 0.000 1.103 385 T HN 0.435 nan 8.240 nan 0.000 0.486 386 G N 2.167 110.904 108.800 -0.104 0.000 2.624 386 G HA2 -0.135 3.825 3.960 0.000 0.000 0.190 386 G HA3 -0.135 3.825 3.960 0.000 0.000 0.190 386 G C 0.783 175.656 174.900 -0.046 0.000 1.008 386 G CA 0.144 45.143 45.100 -0.169 0.000 0.731 386 G HN 0.729 nan 8.290 nan 0.000 0.478 387 H N 1.011 120.141 119.070 0.100 0.000 2.521 387 H HA 0.076 4.632 4.556 0.000 0.000 0.286 387 H C 2.515 177.920 175.328 0.127 0.000 1.034 387 H CA 1.517 57.639 56.048 0.122 0.000 1.278 387 H CB 0.049 29.869 29.762 0.096 0.000 1.386 387 H HN 0.466 nan 8.280 nan 0.000 0.567 388 G N -0.632 108.293 108.800 0.208 0.000 2.986 388 G HA2 -0.014 3.946 3.960 0.000 0.000 0.213 388 G HA3 -0.014 3.946 3.960 0.000 0.000 0.213 388 G C 0.537 175.396 174.900 -0.069 0.000 1.156 388 G CA -0.259 44.846 45.100 0.008 0.000 0.763 388 G HN 0.348 nan 8.290 nan 0.000 0.547 389 H N -0.876 118.240 119.070 0.077 0.000 2.499 389 H HA 0.499 5.055 4.556 0.000 0.000 0.352 389 H C -1.049 174.446 175.328 0.277 0.000 1.237 389 H CA -0.297 55.840 56.048 0.148 0.000 1.343 389 H CB 2.479 32.300 29.762 0.099 0.000 1.578 389 H HN 0.091 nan 8.280 nan 0.000 0.577 390 L N 2.486 123.954 121.223 0.409 0.000 2.446 390 L HA 0.214 4.554 4.340 0.000 0.000 0.268 390 L C -1.478 175.580 176.870 0.313 0.000 0.975 390 L CA -0.778 54.261 54.840 0.333 0.000 0.848 390 L CB 1.253 43.482 42.059 0.283 0.000 1.225 390 L HN 0.350 nan 8.230 nan 0.000 0.410 391 L N 6.748 128.116 121.223 0.243 0.000 2.418 391 L HA 0.567 4.907 4.340 0.000 0.000 0.274 391 L C -0.319 176.620 176.870 0.116 0.000 1.135 391 L CA 0.629 55.577 54.840 0.180 0.000 0.870 391 L CB 0.523 42.681 42.059 0.165 0.000 1.154 391 L HN 0.813 nan 8.230 nan 0.000 0.462 392 M N 5.412 124.978 119.600 -0.056 0.000 2.484 392 M HA 0.672 5.152 4.480 0.000 0.000 0.289 392 M C -2.832 173.203 176.300 -0.441 0.000 1.206 392 M CA -1.769 53.223 55.300 -0.514 0.000 0.892 392 M CB 2.268 34.574 32.600 -0.491 0.000 1.712 392 M HN 0.264 nan 8.290 nan 0.000 0.462 393 P HA 0.188 nan 4.420 nan 0.000 0.285 393 P C -0.424 176.663 177.300 -0.355 0.000 1.259 393 P CA -0.358 62.553 63.100 -0.315 0.000 0.794 393 P CB 1.722 33.340 31.700 -0.137 0.000 0.940 394 L N 2.775 123.840 121.223 -0.263 0.000 2.477 394 L HA 0.153 4.493 4.340 0.000 0.000 0.220 394 L C 1.340 178.079 176.870 -0.217 0.000 1.106 394 L CA 1.080 55.771 54.840 -0.248 0.000 0.851 394 L CB -0.452 41.508 42.059 -0.165 0.000 0.994 394 L HN 0.501 nan 8.230 nan 0.000 0.462 395 R N -1.268 119.089 120.500 -0.238 0.000 2.574 395 R HA 0.541 4.882 4.340 0.000 0.000 0.288 395 R C -0.161 175.880 176.300 -0.432 0.000 1.004 395 R CA -0.653 55.305 56.100 -0.237 0.000 0.895 395 R CB 0.697 30.924 30.300 -0.122 0.000 1.191 395 R HN 0.039 nan 8.270 nan 0.000 0.444 396 C N 0.741 119.731 119.300 -0.517 0.000 2.555 396 C HA 0.439 4.899 4.460 0.000 0.000 0.364 396 C C 1.505 176.331 174.990 -0.274 0.000 2.249 396 C CA -0.649 57.881 59.018 -0.813 0.000 1.843 396 C CB 0.732 28.069 27.740 -0.672 0.000 1.954 396 C HN 0.908 nan 8.230 nan 0.000 0.458 397 E N -0.392 119.756 120.200 -0.087 0.000 2.347 397 E HA -0.051 4.300 4.350 0.000 0.000 0.196 397 E C 2.088 178.659 176.600 -0.049 0.000 1.008 397 E CA 0.978 57.383 56.400 0.009 0.000 0.852 397 E CB -0.485 29.260 29.700 0.076 0.000 0.783 397 E HN 0.733 nan 8.360 nan 0.000 0.505 398 C N 2.113 121.341 119.300 -0.119 0.000 2.587 398 C HA -0.067 4.393 4.460 0.000 0.000 0.282 398 C C 1.496 176.471 174.990 -0.026 0.000 1.277 398 C CA 0.404 59.324 59.018 -0.163 0.000 1.702 398 C CB -1.060 26.426 27.740 -0.423 0.000 2.113 398 C HN 0.429 nan 8.230 nan 0.000 0.490 399 N N 2.051 120.788 118.700 0.061 0.000 3.111 399 N HA 0.076 4.816 4.740 0.000 0.000 0.302 399 N C -0.303 175.232 175.510 0.041 0.000 1.317 399 N CA 0.349 53.498 53.050 0.165 0.000 1.151 399 N CB -0.327 38.300 38.487 0.234 0.000 1.456 399 N HN 0.705 nan 8.380 nan 0.000 0.547 407 F N -1.349 118.549 119.950 -0.085 0.000 2.626 407 F HA 0.717 5.245 4.527 0.000 0.000 0.311 407 F C -0.988 174.736 175.800 -0.127 0.000 1.088 407 F CA -1.280 56.665 58.000 -0.091 0.000 0.949 407 F CB 0.559 39.506 39.000 -0.087 0.000 1.322 407 F HN 0.075 nan 8.300 nan 0.000 0.461 408 L N 1.663 122.942 121.223 0.093 0.000 2.479 408 L HA 0.681 5.021 4.340 0.000 0.000 0.248 408 L C 1.066 177.854 176.870 -0.136 0.000 1.205 408 L CA 0.203 54.999 54.840 -0.073 0.000 0.817 408 L CB 0.354 42.392 42.059 -0.035 0.000 1.162 408 L HN 1.227 nan 8.230 nan 0.000 0.486 409 G N 0.384 108.853 108.800 -0.552 0.000 2.584 409 G HA2 -0.248 3.712 3.960 0.000 0.000 0.229 409 G HA3 -0.248 3.712 3.960 0.000 0.000 0.229 409 G C -0.267 174.089 174.900 -0.906 0.000 1.320 409 G CA -0.356 44.143 45.100 -1.002 0.000 0.891 409 G HN 0.636 nan 8.290 nan 0.000 0.573 410 R N 0.148 120.398 120.500 -0.416 0.000 2.698 410 R HA 0.237 4.577 4.340 0.000 0.000 0.266 410 R C 1.203 177.476 176.300 -0.044 0.000 1.026 410 R CA 0.511 56.537 56.100 -0.123 0.000 1.102 410 R CB 0.224 30.504 30.300 -0.033 0.000 0.978 410 R HN 0.532 nan 8.270 nan 0.000 0.436 411 Q N 2.512 122.280 119.800 -0.054 0.000 2.217 411 Q HA 0.244 4.584 4.340 0.000 0.000 0.217 411 Q C -0.471 175.520 176.000 -0.015 0.000 0.844 411 Q CA 0.264 56.013 55.803 -0.090 0.000 0.957 411 Q CB 0.724 29.388 28.738 -0.124 0.000 1.127 411 Q HN 0.459 nan 8.270 nan 0.000 0.503 412 L N 0.256 121.462 121.223 -0.029 0.000 2.424 412 L HA 0.475 4.815 4.340 0.000 0.000 0.258 412 L C -2.579 174.232 176.870 -0.098 0.000 0.995 412 L CA -2.328 52.449 54.840 -0.106 0.000 0.821 412 L CB 2.361 44.306 42.059 -0.191 0.000 1.383 412 L HN -0.258 nan 8.230 nan 0.000 0.410 413 P HA -0.053 nan 4.420 nan 0.000 0.264 413 P C -1.011 176.304 177.300 0.025 0.000 1.183 413 P CA 0.007 63.049 63.100 -0.097 0.000 0.763 413 P CB 0.393 31.992 31.700 -0.168 0.000 0.807 414 K N 4.454 124.899 120.400 0.074 0.000 2.378 414 K HA 0.109 4.429 4.320 0.000 0.000 0.288 414 K C -0.293 176.424 176.600 0.194 0.000 1.057 414 K CA -0.292 56.062 56.287 0.112 0.000 0.971 414 K CB -0.191 32.375 32.500 0.110 0.000 0.975 414 K HN 0.471 nan 8.250 nan 0.000 0.475 415 L N 5.764 127.119 121.223 0.219 0.000 2.385 415 L HA 0.158 4.498 4.340 0.000 0.000 0.285 415 L C -0.995 176.033 176.870 0.264 0.000 1.125 415 L CA 0.050 55.045 54.840 0.257 0.000 0.890 415 L CB 0.432 42.702 42.059 0.352 0.000 1.251 415 L HN 0.641 nan 8.230 nan 0.000 0.445 416 T N 5.868 120.520 114.554 0.163 0.000 2.797 416 T HA 0.455 4.805 4.350 0.000 0.000 0.279 416 T C -2.632 172.171 174.700 0.173 0.000 0.991 416 T CA -1.233 61.020 62.100 0.255 0.000 0.979 416 T CB 1.541 70.614 68.868 0.341 0.000 0.943 416 T HN 0.421 nan 8.240 nan 0.000 0.444 417 P HA 0.431 nan 4.420 nan 0.000 0.293 417 P C -1.205 176.214 177.300 0.198 0.000 1.313 417 P CA -0.560 62.572 63.100 0.054 0.000 0.787 417 P CB 0.478 32.123 31.700 -0.092 0.000 0.910 418 F N 2.114 121.911 119.950 -0.255 0.000 2.422 418 F HA 0.537 5.064 4.527 0.000 0.000 0.333 418 F C 0.887 176.585 175.800 -0.170 0.000 1.095 418 F CA -1.272 56.530 58.000 -0.331 0.000 1.038 418 F CB 1.430 39.947 39.000 -0.807 0.000 1.156 418 F HN 0.306 nan 8.300 nan 0.000 0.483 419 A N 3.254 126.085 122.820 0.019 0.000 2.309 419 A HA 0.590 4.910 4.320 0.000 0.000 0.298 419 A C -0.885 176.810 177.584 0.184 0.000 1.165 419 A CA -0.485 51.597 52.037 0.076 0.000 0.821 419 A CB 0.340 19.354 19.000 0.023 0.000 1.102 419 A HN 0.605 nan 8.150 nan 0.000 0.500 420 L N 3.404 124.735 121.223 0.181 0.000 2.328 420 L HA 0.234 4.574 4.340 0.000 0.000 0.280 420 L C 1.407 178.343 176.870 0.110 0.000 1.111 420 L CA 0.697 55.651 54.840 0.189 0.000 0.909 420 L CB 0.074 42.222 42.059 0.148 0.000 1.277 420 L HN 0.843 nan 8.230 nan 0.000 0.433 421 S N 1.851 117.615 115.700 0.107 0.000 2.351 421 S HA -0.192 4.278 4.470 0.000 0.000 0.220 421 S C 1.667 176.292 174.600 0.041 0.000 1.035 421 S CA 1.841 60.079 58.200 0.064 0.000 1.031 421 S CB -0.275 62.961 63.200 0.060 0.000 0.928 421 S HN 0.878 nan 8.310 nan 0.000 0.433 422 N N 2.757 121.478 118.700 0.035 0.000 2.364 422 N HA -0.003 4.737 4.740 0.000 0.000 0.183 422 N C 1.394 176.908 175.510 0.007 0.000 1.022 422 N CA 1.242 54.301 53.050 0.014 0.000 0.883 422 N CB -0.656 37.832 38.487 0.002 0.000 0.965 422 N HN 0.393 nan 8.380 nan 0.000 0.438 423 A N 1.611 124.440 122.820 0.016 0.000 1.972 423 A HA -0.203 4.118 4.320 0.000 0.000 0.219 423 A C 2.060 179.641 177.584 -0.006 0.000 1.169 423 A CA 1.435 53.474 52.037 0.004 0.000 0.635 423 A CB -0.771 18.241 19.000 0.020 0.000 0.810 423 A HN 0.699 nan 8.150 nan 0.000 0.446 424 E N 0.510 120.714 120.200 0.006 0.000 2.401 424 E HA -0.169 4.181 4.350 0.000 0.000 0.199 424 E C -0.570 176.029 176.600 -0.003 0.000 1.023 424 E CA 1.068 57.470 56.400 0.004 0.000 0.859 424 E CB -0.448 29.261 29.700 0.014 0.000 0.780 424 E HN 0.705 nan 8.360 nan 0.000 0.523 425 D N 0.754 121.150 120.400 -0.006 0.000 2.607 425 D HA 0.339 4.979 4.640 0.000 0.000 0.318 425 D C -0.425 175.866 176.300 -0.014 0.000 1.212 425 D CA -0.380 53.615 54.000 -0.008 0.000 0.861 425 D CB 0.240 41.038 40.800 -0.003 0.000 1.064 425 D HN 0.075 nan 8.370 nan 0.000 0.500 434 K N 0.185 120.557 120.400 -0.047 0.000 2.127 434 K HA -0.135 4.185 4.320 0.000 0.000 0.208 434 K C 1.936 178.503 176.600 -0.054 0.000 1.047 434 K CA 2.165 58.431 56.287 -0.034 0.000 0.927 434 K CB -0.255 32.228 32.500 -0.028 0.000 0.716 434 K HN 0.395 nan 8.250 nan 0.000 0.450 435 S N 0.806 116.430 115.700 -0.128 0.000 2.374 435 S HA -0.144 4.326 4.470 0.000 0.000 0.227 435 S C 2.116 176.712 174.600 -0.007 0.000 1.037 435 S CA 1.591 59.676 58.200 -0.191 0.000 1.024 435 S CB -0.345 62.669 63.200 -0.310 0.000 0.861 435 S HN 0.075 nan 8.310 nan 0.000 0.456 436 V N 1.910 121.813 119.914 -0.018 0.000 2.548 436 V HA -0.048 4.072 4.120 0.000 0.000 0.249 436 V C 2.180 178.246 176.094 -0.047 0.000 1.055 436 V CA 0.945 63.243 62.300 -0.003 0.000 1.065 436 V CB -0.698 31.111 31.823 -0.024 0.000 0.681 436 V HN 0.368 nan 8.190 nan 0.000 0.462 437 L N 0.404 121.577 121.223 -0.084 0.000 2.131 437 L HA -0.119 4.221 4.340 0.000 0.000 0.210 437 L C 2.712 179.467 176.870 -0.192 0.000 1.092 437 L CA 2.220 56.921 54.840 -0.231 0.000 0.759 437 L CB -1.753 40.226 42.059 -0.133 0.000 0.903 437 L HN 0.390 nan 8.230 nan 0.000 0.435 438 A N -0.429 122.421 122.820 0.051 0.000 1.865 438 A HA -0.207 4.113 4.320 0.000 0.000 0.217 438 A C 2.492 180.179 177.584 0.171 0.000 1.191 438 A CA 2.170 54.333 52.037 0.210 0.000 0.623 438 A CB -0.690 18.490 19.000 0.301 0.000 0.826 438 A HN 0.453 nan 8.150 nan 0.000 0.444 439 S N -0.603 115.173 115.700 0.126 0.000 2.447 439 S HA -0.061 4.409 4.470 0.000 0.000 0.233 439 S C 1.716 176.326 174.600 0.017 0.000 1.006 439 S CA 1.238 59.496 58.200 0.097 0.000 0.957 439 S CB -0.224 63.031 63.200 0.091 0.000 0.773 439 S HN 0.333 nan 8.310 nan 0.000 0.507 440 V N 1.053 120.914 119.914 -0.089 0.000 2.535 440 V HA -0.092 4.028 4.120 0.000 0.000 0.246 440 V C 1.851 177.842 176.094 -0.171 0.000 1.045 440 V CA 1.458 63.666 62.300 -0.154 0.000 1.058 440 V CB -0.656 31.019 31.823 -0.247 0.000 0.689 440 V HN 0.548 nan 8.190 nan 0.000 0.461 441 H N -0.909 118.055 119.070 -0.175 0.000 2.436 441 H HA 0.028 4.584 4.556 0.000 0.000 0.294 441 H C 0.415 175.413 175.328 -0.550 0.000 1.048 441 H CA 1.047 56.851 56.048 -0.407 0.000 1.353 441 H CB 0.125 29.522 29.762 -0.608 0.000 1.414 441 H HN 0.554 nan 8.280 nan 0.000 0.536 442 H N 0.123 119.287 119.070 0.156 0.000 2.448 442 H HA 0.153 4.709 4.556 0.000 0.000 0.237 442 H C -2.440 172.932 175.328 0.073 0.000 1.391 442 H CA -2.177 53.933 56.048 0.103 0.000 1.477 442 H CB 0.780 30.605 29.762 0.104 0.000 1.520 442 H HN 0.161 nan 8.280 nan 0.000 0.502 443 P HA 0.139 nan 4.420 nan 0.000 0.238 443 P C -0.515 176.844 177.300 0.098 0.000 1.679 443 P CA 0.485 63.641 63.100 0.094 0.000 1.080 443 P CB -0.202 31.536 31.700 0.064 0.000 1.961 444 A N 2.410 125.292 122.820 0.103 0.000 2.594 444 A HA 0.698 5.018 4.320 0.000 0.000 0.296 444 A C -1.648 175.959 177.584 0.038 0.000 1.061 444 A CA -0.625 51.454 52.037 0.070 0.000 0.689 444 A CB 1.106 20.125 19.000 0.032 0.000 1.280 444 A HN 0.232 nan 8.150 nan 0.000 0.406 445 L N 1.583 122.813 121.223 0.011 0.000 2.388 445 L HA 0.566 4.906 4.340 0.000 0.000 0.264 445 L C -0.835 175.908 176.870 -0.213 0.000 0.998 445 L CA -0.645 54.149 54.840 -0.076 0.000 0.817 445 L CB 2.177 44.249 42.059 0.022 0.000 1.338 445 L HN 0.675 nan 8.230 nan 0.000 0.414 446 I N 2.566 122.921 120.570 -0.359 0.000 2.352 446 I HA 0.253 4.423 4.170 0.000 0.000 0.290 446 I C -0.455 175.259 176.117 -0.671 0.000 1.036 446 I CA -0.408 60.574 61.300 -0.531 0.000 1.336 446 I CB 1.480 39.065 38.000 -0.692 0.000 1.407 446 I HN 0.176 nan 8.210 nan 0.000 0.497 447 V N 7.401 126.931 119.914 -0.639 0.000 2.448 447 V HA 0.351 4.472 4.120 0.000 0.000 0.295 447 V C -0.544 175.264 176.094 -0.476 0.000 1.025 447 V CA -0.580 61.333 62.300 -0.645 0.000 0.859 447 V CB 1.443 32.711 31.823 -0.924 0.000 0.988 447 V HN 0.327 nan 8.190 nan 0.000 0.431 448 F N 3.840 123.774 119.950 -0.026 0.000 2.334 448 F HA 0.547 5.074 4.527 0.000 0.000 0.367 448 F C 0.697 176.622 175.800 0.208 0.000 1.115 448 F CA -0.418 57.642 58.000 0.101 0.000 1.116 448 F CB 0.798 39.909 39.000 0.187 0.000 1.230 448 F HN 0.504 nan 8.300 nan 0.000 0.484 449 Q N 1.213 121.205 119.800 0.320 0.000 2.386 449 Q HA 0.396 4.737 4.340 0.000 0.000 0.172 449 Q C -0.036 176.130 176.000 0.277 0.000 1.009 449 Q CA -0.956 55.029 55.803 0.303 0.000 1.039 449 Q CB 1.036 29.881 28.738 0.177 0.000 1.544 449 Q HN 0.721 nan 8.270 nan 0.000 0.515 450 C N -0.465 118.938 119.300 0.173 0.000 2.700 450 C HA 0.057 4.517 4.460 0.000 0.000 0.397 450 C C 2.165 177.139 174.990 -0.026 0.000 1.301 450 C CA -0.511 58.516 59.018 0.015 0.000 2.219 450 C CB -0.172 27.575 27.740 0.012 0.000 2.699 450 C HN 0.945 nan 8.230 nan 0.000 0.669 451 C N 2.309 121.556 119.300 -0.090 0.000 2.385 451 C HA -0.089 4.371 4.460 0.000 0.000 0.275 451 C C 1.094 176.085 174.990 0.001 0.000 1.207 451 C CA 1.111 60.114 59.018 -0.026 0.000 1.760 451 C CB -1.338 26.442 27.740 0.068 0.000 2.051 451 C HN 0.878 nan 8.230 nan 0.000 0.467 452 N N 0.602 119.283 118.700 -0.031 0.000 2.682 452 N HA 0.299 5.039 4.740 0.000 0.000 0.252 452 N C -2.848 172.660 175.510 -0.004 0.000 1.081 452 N CA -0.573 52.474 53.050 -0.006 0.000 0.844 452 N CB 1.382 39.857 38.487 -0.019 0.000 1.167 452 N HN 0.269 nan 8.380 nan 0.000 0.523 466 N N 0.104 118.684 118.700 -0.200 0.000 2.961 466 N HA 0.641 5.381 4.740 0.000 0.000 0.245 466 N C -1.777 173.675 175.510 -0.097 0.000 1.404 466 N CA -0.334 52.627 53.050 -0.147 0.000 0.880 466 N CB 1.845 40.285 38.487 -0.079 0.000 1.461 466 N HN 0.768 nan 8.380 nan 0.000 0.510 467 C N -0.170 119.101 119.300 -0.049 0.000 3.321 467 C HA 0.565 5.025 4.460 0.000 0.000 0.329 467 C C -1.214 173.813 174.990 0.061 0.000 1.394 467 C CA -0.695 58.327 59.018 0.005 0.000 1.291 467 C CB 1.280 29.026 27.740 0.009 0.000 1.606 467 C HN 0.659 nan 8.230 nan 0.000 0.463 468 D N 1.225 121.676 120.400 0.084 0.000 3.139 468 D HA 0.224 4.864 4.640 0.000 0.000 0.268 468 D C -0.823 175.559 176.300 0.137 0.000 1.322 468 D CA 0.368 54.426 54.000 0.095 0.000 0.940 468 D CB 0.220 41.057 40.800 0.062 0.000 1.050 468 D HN 0.515 nan 8.370 nan 0.000 0.503 469 F N 1.906 121.866 119.950 0.016 0.000 2.411 469 F HA 0.308 4.835 4.527 0.000 0.000 0.355 469 F C -0.002 175.822 175.800 0.040 0.000 1.117 469 F CA -0.409 57.607 58.000 0.026 0.000 1.139 469 F CB 0.788 39.796 39.000 0.013 0.000 1.120 469 F HN -0.240 nan 8.300 nan 0.000 0.493 470 K N 7.859 128.145 120.400 -0.191 0.000 2.550 470 K HA 0.648 4.969 4.320 0.000 0.000 0.252 470 K C -2.101 174.372 176.600 -0.210 0.000 0.943 470 K CA -0.751 55.484 56.287 -0.087 0.000 0.806 470 K CB 1.851 34.340 32.500 -0.019 0.000 1.289 470 K HN 0.820 nan 8.250 nan 0.000 0.435 471 I N 2.575 123.079 120.570 -0.110 0.000 2.739 471 I HA 0.178 4.349 4.170 0.000 0.000 0.287 471 I C -1.133 174.981 176.117 -0.006 0.000 1.558 471 I CA -0.231 61.039 61.300 -0.051 0.000 1.050 471 I CB 1.986 39.931 38.000 -0.091 0.000 1.432 471 I HN 0.807 nan 8.210 nan 0.000 0.432 472 S N 5.401 121.077 115.700 -0.040 0.000 2.632 472 S HA 0.641 5.111 4.470 0.000 0.000 0.267 472 S C 1.181 175.731 174.600 -0.083 0.000 1.276 472 S CA 0.004 58.117 58.200 -0.144 0.000 0.998 472 S CB 1.790 64.932 63.200 -0.096 0.000 0.953 472 S HN 0.896 nan 8.310 nan 0.000 0.547 473 A N 2.268 124.954 122.820 -0.224 0.000 1.865 473 A HA 0.015 4.335 4.320 0.000 0.000 0.217 473 A C 0.110 177.639 177.584 -0.090 0.000 1.191 473 A CA 1.577 53.577 52.037 -0.061 0.000 0.623 473 A CB -2.085 16.809 19.000 -0.177 0.000 0.826 473 A HN 0.808 nan 8.150 nan 0.000 0.444 474 P HA -0.151 nan 4.420 nan 0.000 0.216 474 P C 0.382 177.572 177.300 -0.183 0.000 1.153 474 P CA 1.452 64.169 63.100 -0.639 0.000 0.848 474 P CB -0.170 30.828 31.700 -1.170 0.000 0.787 475 D N -0.077 120.299 120.400 -0.040 0.000 2.144 475 D HA -0.102 4.538 4.640 0.000 0.000 0.199 475 D C 2.129 178.586 176.300 0.262 0.000 0.984 475 D CA 0.666 54.763 54.000 0.162 0.000 0.834 475 D CB -0.747 40.147 40.800 0.156 0.000 0.955 475 D HN 0.134 nan 8.370 nan 0.000 0.465 476 L N 0.516 121.855 121.223 0.193 0.000 2.083 476 L HA -0.126 4.214 4.340 0.000 0.000 0.209 476 L C 2.411 179.388 176.870 0.178 0.000 1.083 476 L CA 0.681 55.654 54.840 0.221 0.000 0.752 476 L CB -0.096 42.132 42.059 0.281 0.000 0.899 476 L HN 0.090 nan 8.230 nan 0.000 0.433 477 L N -0.385 120.927 121.223 0.149 0.000 2.056 477 L HA -0.253 4.087 4.340 0.000 0.000 0.207 477 L C 2.315 179.268 176.870 0.138 0.000 1.078 477 L CA 1.296 56.221 54.840 0.142 0.000 0.749 477 L CB -0.385 41.812 42.059 0.231 0.000 0.901 477 L HN 0.397 nan 8.230 nan 0.000 0.433 478 N N 0.298 119.126 118.700 0.213 0.000 2.084 478 N HA -0.170 4.570 4.740 0.000 0.000 0.190 478 N C 1.789 177.398 175.510 0.165 0.000 1.030 478 N CA 1.534 54.730 53.050 0.242 0.000 0.849 478 N CB -0.302 38.388 38.487 0.337 0.000 1.012 478 N HN 0.393 nan 8.380 nan 0.000 0.423 479 A N 0.822 123.694 122.820 0.086 0.000 1.986 479 A HA -0.141 4.179 4.320 0.000 0.000 0.220 479 A C 2.203 179.680 177.584 -0.179 0.000 1.171 479 A CA 1.067 52.936 52.037 -0.280 0.000 0.640 479 A CB -0.554 18.179 19.000 -0.444 0.000 0.811 479 A HN 0.278 nan 8.150 nan 0.000 0.451 480 L N -0.363 120.681 121.223 -0.299 0.000 2.049 480 L HA -0.036 4.304 4.340 0.000 0.000 0.203 480 L C 2.380 179.104 176.870 -0.244 0.000 1.074 480 L CA 1.884 56.352 54.840 -0.620 0.000 0.749 480 L CB -0.673 40.943 42.059 -0.740 0.000 0.907 480 L HN 0.121 nan 8.230 nan 0.000 0.439 481 V N 0.074 119.936 119.914 -0.086 0.000 2.332 481 V HA -0.371 3.749 4.120 0.000 0.000 0.248 481 V C 2.640 178.724 176.094 -0.017 0.000 1.055 481 V CA 2.459 64.757 62.300 -0.003 0.000 1.038 481 V CB -0.700 31.164 31.823 0.069 0.000 0.651 481 V HN 0.472 nan 8.190 nan 0.000 0.450 482 M N -0.705 118.895 119.600 0.000 0.000 2.117 482 M HA -0.148 4.332 4.480 0.000 0.000 0.262 482 M C 2.223 178.400 176.300 -0.206 0.000 1.065 482 M CA 1.553 56.855 55.300 0.002 0.000 1.114 482 M CB -0.563 32.121 32.600 0.139 0.000 1.361 482 M HN 0.247 nan 8.290 nan 0.000 0.408 483 V N 0.340 120.130 119.914 -0.207 0.000 2.407 483 V HA -0.250 3.870 4.120 0.000 0.000 0.248 483 V C 2.311 178.246 176.094 -0.265 0.000 1.055 483 V CA 1.719 63.866 62.300 -0.254 0.000 1.049 483 V CB -0.773 31.000 31.823 -0.083 0.000 0.662 483 V HN 0.438 nan 8.190 nan 0.000 0.455 484 R N -0.088 120.269 120.500 -0.237 0.000 2.096 484 R HA -0.133 4.207 4.340 0.000 0.000 0.235 484 R C 2.585 178.818 176.300 -0.111 0.000 1.127 484 R CA 1.706 57.646 56.100 -0.267 0.000 0.968 484 R CB -0.451 29.753 30.300 -0.159 0.000 0.861 484 R HN 0.502 nan 8.270 nan 0.000 0.440 485 S N 1.549 117.210 115.700 -0.065 0.000 2.343 485 S HA -0.152 4.318 4.470 0.000 0.000 0.219 485 S C 1.930 176.527 174.600 -0.005 0.000 1.033 485 S CA 1.051 59.276 58.200 0.042 0.000 1.014 485 S CB -0.397 62.913 63.200 0.184 0.000 0.915 485 S HN 0.280 nan 8.310 nan 0.000 0.435 486 L N 0.808 121.856 121.223 -0.292 0.000 2.103 486 L HA -0.202 4.138 4.340 0.000 0.000 0.215 486 L C 2.329 179.097 176.870 -0.171 0.000 1.080 486 L CA 1.673 56.194 54.840 -0.532 0.000 0.764 486 L CB -0.208 41.182 42.059 -1.116 0.000 0.890 486 L HN 0.542 nan 8.230 nan 0.000 0.435 487 W N -0.048 121.107 121.300 -0.243 0.000 2.408 487 W HA -0.172 4.488 4.660 0.000 0.000 0.311 487 W C 2.562 179.101 176.519 0.033 0.000 1.190 487 W CA 1.665 58.961 57.345 -0.082 0.000 1.321 487 W CB -0.436 28.834 29.460 -0.316 0.000 1.143 487 W HN 0.213 nan 8.180 nan 0.000 0.501 488 S N 0.416 116.236 115.700 0.201 0.000 2.365 488 S HA -0.301 4.169 4.470 0.000 0.000 0.225 488 S C 1.573 176.196 174.600 0.038 0.000 1.039 488 S CA 1.886 60.170 58.200 0.140 0.000 1.033 488 S CB -0.782 62.487 63.200 0.115 0.000 0.887 488 S HN 0.415 nan 8.310 nan 0.000 0.447 489 E N 0.842 121.065 120.200 0.038 0.000 2.333 489 E HA -0.134 4.216 4.350 0.000 0.000 0.198 489 E C 1.244 177.793 176.600 -0.085 0.000 1.007 489 E CA 0.923 57.344 56.400 0.035 0.000 0.845 489 E CB -0.037 29.762 29.700 0.164 0.000 0.766 489 E HN 0.528 nan 8.360 nan 0.000 0.507 490 N N -1.861 116.690 118.700 -0.248 0.000 2.317 490 N HA 0.148 4.889 4.740 0.000 0.000 0.199 490 N C -0.981 173.900 175.510 -1.049 0.000 1.145 490 N CA -0.120 52.554 53.050 -0.625 0.000 0.882 490 N CB 0.747 38.767 38.487 -0.779 0.000 1.113 490 N HN -0.081 nan 8.380 nan 0.000 0.486 491 F N -0.845 118.833 119.950 -0.454 0.000 2.565 491 F HA 0.258 4.785 4.527 0.000 0.000 0.313 491 F C 1.541 177.251 175.800 -0.150 0.000 1.091 491 F CA -1.066 56.687 58.000 -0.412 0.000 0.915 491 F CB 1.368 39.879 39.000 -0.816 0.000 1.208 491 F HN -0.128 nan 8.300 nan 0.000 0.453 492 T N -1.979 112.642 114.554 0.112 0.000 2.652 492 T HA -0.092 4.258 4.350 0.000 0.000 0.267 492 T C 0.507 175.310 174.700 0.173 0.000 1.039 492 T CA 1.222 63.391 62.100 0.115 0.000 1.153 492 T CB -0.206 68.723 68.868 0.101 0.000 0.863 492 T HN 0.412 nan 8.240 nan 0.000 0.428 493 E N 0.427 120.773 120.200 0.244 0.000 2.222 493 E HA 0.660 5.010 4.350 0.000 0.000 0.272 493 E C -1.263 175.556 176.600 0.365 0.000 0.982 493 E CA -0.799 55.755 56.400 0.256 0.000 0.842 493 E CB 1.598 31.437 29.700 0.232 0.000 1.144 493 E HN 0.270 nan 8.360 nan 0.000 0.397 494 L N 4.243 125.602 121.223 0.227 0.000 2.280 494 L HA 0.480 4.820 4.340 0.000 0.000 0.287 494 L C -2.322 174.580 176.870 0.053 0.000 1.023 494 L CA -1.773 53.120 54.840 0.088 0.000 0.819 494 L CB 0.828 42.900 42.059 0.022 0.000 1.212 494 L HN 0.433 nan 8.230 nan 0.000 0.420 495 P HA 0.166 nan 4.420 nan 0.000 0.274 495 P C -0.921 176.394 177.300 0.026 0.000 1.237 495 P CA -0.626 62.501 63.100 0.045 0.000 0.793 495 P CB 0.736 32.462 31.700 0.043 0.000 0.977 496 R N 1.720 122.208 120.500 -0.020 0.000 2.438 496 R HA 0.392 4.732 4.340 0.000 0.000 0.287 496 R C -0.105 176.091 176.300 -0.174 0.000 1.077 496 R CA -0.103 55.959 56.100 -0.064 0.000 1.034 496 R CB 0.214 30.482 30.300 -0.053 0.000 0.993 496 R HN 0.453 nan 8.270 nan 0.000 0.459 497 M N 6.428 125.880 119.600 -0.247 0.000 2.149 497 M HA 0.168 4.648 4.480 0.000 0.000 0.273 497 M C -1.980 174.170 176.300 -0.249 0.000 0.972 497 M CA -0.635 54.435 55.300 -0.383 0.000 0.984 497 M CB 1.684 33.751 32.600 -0.888 0.000 1.699 497 M HN 0.460 nan 8.290 nan 0.000 0.462 498 V N 7.186 126.993 119.914 -0.179 0.000 2.333 498 V HA 0.445 4.565 4.120 0.000 0.000 0.274 498 V C -0.752 175.287 176.094 -0.093 0.000 1.028 498 V CA -0.321 61.907 62.300 -0.121 0.000 0.851 498 V CB 1.430 33.199 31.823 -0.091 0.000 1.000 498 V HN 0.609 nan 8.190 nan 0.000 0.456 499 V N 10.686 130.560 119.914 -0.066 0.000 2.508 499 V HA 0.283 4.403 4.120 0.000 0.000 0.281 499 V C -1.598 174.498 176.094 0.004 0.000 1.041 499 V CA -1.207 61.084 62.300 -0.016 0.000 1.016 499 V CB 0.927 32.769 31.823 0.031 0.000 0.984 499 V HN 0.858 nan 8.190 nan 0.000 0.478 500 P HA 0.040 nan 4.420 nan 0.000 0.266 500 P C -0.376 176.987 177.300 0.104 0.000 1.195 500 P CA -0.076 63.048 63.100 0.040 0.000 0.768 500 P CB 0.848 32.566 31.700 0.030 0.000 0.838 501 E N 2.195 122.467 120.200 0.120 0.000 2.259 501 E HA 0.157 4.507 4.350 0.000 0.000 0.281 501 E C -0.716 176.026 176.600 0.236 0.000 1.037 501 E CA -0.803 55.723 56.400 0.209 0.000 0.854 501 E CB 0.148 29.967 29.700 0.198 0.000 1.051 501 E HN 0.257 nan 8.360 nan 0.000 0.409 502 F N 5.781 125.831 119.950 0.167 0.000 2.571 502 F HA 0.061 4.588 4.527 0.000 0.000 0.384 502 F C -0.240 175.661 175.800 0.169 0.000 1.058 502 F CA 0.167 58.247 58.000 0.133 0.000 1.200 502 F CB 0.242 39.321 39.000 0.132 0.000 1.077 502 F HN 0.288 nan 8.300 nan 0.000 0.558 503 K N 8.045 128.131 120.400 -0.524 0.000 2.463 503 K HA 0.149 4.469 4.320 0.000 0.000 0.255 503 K C -0.742 175.431 176.600 -0.712 0.000 0.942 503 K CA -0.805 55.233 56.287 -0.416 0.000 0.814 503 K CB 1.063 33.472 32.500 -0.151 0.000 1.122 503 K HN 0.765 nan 8.250 nan 0.000 0.425 504 W N 4.248 125.098 121.300 -0.751 0.000 2.231 504 W HA 0.018 4.678 4.660 -0.000 0.000 0.341 504 W C -0.828 175.574 176.519 -0.194 0.000 1.298 504 W CA 1.102 58.154 57.345 -0.487 0.000 1.266 504 W CB 0.850 30.197 29.460 -0.189 0.000 1.172 504 W HN 0.901 nan 8.180 nan 0.000 0.568 505 S N 2.389 117.336 115.700 -1.254 0.000 2.625 505 S HA 0.240 4.710 4.470 0.000 0.000 0.271 505 S C 0.200 174.108 174.600 -1.154 0.000 1.161 505 S CA -0.497 57.151 58.200 -0.920 0.000 0.820 505 S CB 1.827 64.681 63.200 -0.576 0.000 1.137 505 S HN 0.429 nan 8.310 nan 0.000 0.470 506 T N 1.651 115.845 114.554 -0.600 0.000 2.720 506 T HA -0.127 4.223 4.350 0.000 0.000 0.268 506 T C 1.671 176.092 174.700 -0.464 0.000 1.037 506 T CA 2.083 63.947 62.100 -0.393 0.000 1.144 506 T CB -0.722 68.025 68.868 -0.202 0.000 0.864 506 T HN 0.808 nan 8.240 nan 0.000 0.444 507 K N 0.318 120.361 120.400 -0.596 0.000 2.442 507 K HA -0.162 4.158 4.320 0.000 0.000 0.199 507 K C 1.387 177.636 176.600 -0.586 0.000 1.044 507 K CA 1.454 57.398 56.287 -0.572 0.000 0.941 507 K CB -0.282 31.866 32.500 -0.588 0.000 0.759 507 K HN 0.460 nan 8.250 nan 0.000 0.472 508 H N 1.375 120.168 119.070 -0.461 0.000 2.575 508 H HA 0.038 4.594 4.556 0.000 0.000 0.267 508 H C 0.284 175.562 175.328 -0.084 0.000 0.966 508 H CA 0.098 55.935 56.048 -0.351 0.000 1.165 508 H CB 0.028 29.494 29.762 -0.493 0.000 1.433 508 H HN 0.491 nan 8.280 nan 0.000 0.544 509 Q N 0.415 120.251 119.800 0.059 0.000 2.332 509 Q HA -0.014 4.327 4.340 0.000 0.000 0.263 509 Q C -0.580 175.536 176.000 0.192 0.000 0.979 509 Q CA -0.576 55.413 55.803 0.310 0.000 0.885 509 Q CB 0.710 29.661 28.738 0.355 0.000 1.218 509 Q HN 0.220 nan 8.270 nan 0.000 0.405 510 Y N 2.802 123.158 120.300 0.093 0.000 2.916 510 Y HA -0.145 4.405 4.550 -0.000 0.000 0.344 510 Y C -0.149 175.763 175.900 0.019 0.000 1.282 510 Y CA 0.735 58.847 58.100 0.020 0.000 1.604 510 Y CB 0.417 38.893 38.460 0.026 0.000 1.207 510 Y HN 0.573 nan 8.280 nan 0.000 0.561 511 R N 5.588 125.997 120.500 -0.152 0.000 2.202 511 R HA 0.128 4.468 4.340 0.000 0.000 0.334 511 R C 0.276 176.539 176.300 -0.061 0.000 1.036 511 R CA -0.146 55.898 56.100 -0.094 0.000 0.878 511 R CB 0.589 30.783 30.300 -0.177 0.000 1.067 511 R HN 0.799 nan 8.270 nan 0.000 0.457 512 N N 0.430 119.185 118.700 0.092 0.000 2.432 512 N HA 0.012 4.752 4.740 0.000 0.000 0.174 512 N C -0.262 175.287 175.510 0.066 0.000 1.037 512 N CA 0.208 53.339 53.050 0.135 0.000 0.892 512 N CB 0.718 39.324 38.487 0.198 0.000 1.049 512 N HN 0.161 nan 8.380 nan 0.000 0.442 513 V N 1.432 121.369 119.914 0.038 0.000 2.481 513 V HA 0.318 4.438 4.120 0.000 0.000 0.286 513 V C 0.278 176.373 176.094 0.001 0.000 1.042 513 V CA -0.760 61.553 62.300 0.023 0.000 0.928 513 V CB 1.471 33.307 31.823 0.021 0.000 0.986 513 V HN 0.201 nan 8.190 nan 0.000 0.462 514 S N 5.316 121.020 115.700 0.006 0.000 2.730 514 S HA 0.792 5.262 4.470 0.000 0.000 0.284 514 S C -0.642 173.957 174.600 -0.002 0.000 1.153 514 S CA -0.837 57.364 58.200 0.001 0.000 0.995 514 S CB 1.202 64.411 63.200 0.015 0.000 1.058 514 S HN 0.467 nan 8.310 nan 0.000 0.552 515 L N 0.841 122.063 121.223 -0.003 0.000 2.346 515 L HA 0.498 4.838 4.340 0.000 0.000 0.276 515 L C -2.517 174.360 176.870 0.011 0.000 1.006 515 L CA -2.228 52.610 54.840 -0.003 0.000 0.817 515 L CB 1.324 43.373 42.059 -0.015 0.000 1.272 515 L HN 0.505 nan 8.230 nan 0.000 0.421 516 P HA 0.100 nan 4.420 nan 0.000 0.266 516 P C -0.906 176.415 177.300 0.035 0.000 1.215 516 P CA -0.196 62.920 63.100 0.026 0.000 0.763 516 P CB 0.592 32.303 31.700 0.019 0.000 0.806 517 V N 0.635 120.586 119.914 0.061 0.000 2.459 517 V HA 0.818 4.939 4.120 0.000 0.000 0.295 517 V C 0.361 176.535 176.094 0.134 0.000 1.029 517 V CA -1.281 61.059 62.300 0.066 0.000 0.874 517 V CB 1.187 33.038 31.823 0.046 0.000 0.985 517 V HN 0.644 nan 8.190 nan 0.000 0.438 518 A N 3.354 126.234 122.820 0.100 0.000 2.307 518 A HA 0.579 4.899 4.320 0.000 0.000 0.271 518 A C -0.104 177.639 177.584 0.264 0.000 1.188 518 A CA 0.310 52.433 52.037 0.144 0.000 0.810 518 A CB -0.167 18.867 19.000 0.058 0.000 1.123 518 A HN 1.116 nan 8.150 nan 0.000 0.509 519 H N -1.347 117.710 119.070 -0.020 0.000 2.856 519 H HA 0.379 4.935 4.556 0.000 0.000 0.355 519 H C -0.593 174.720 175.328 -0.025 0.000 1.079 519 H CA -0.352 55.685 56.048 -0.019 0.000 1.240 519 H CB 1.613 31.365 29.762 -0.017 0.000 1.701 519 H HN 0.538 nan 8.280 nan 0.000 0.527 520 S N 2.739 118.452 115.700 0.022 0.000 2.629 520 S HA -0.011 4.459 4.470 0.000 0.000 0.302 520 S C 0.017 174.627 174.600 0.017 0.000 1.244 520 S CA 0.329 58.532 58.200 0.004 0.000 1.098 520 S CB -0.218 62.970 63.200 -0.021 0.000 0.858 520 S HN 0.484 nan 8.310 nan 0.000 0.502 521 D N 2.101 122.502 120.400 0.001 0.000 2.481 521 D HA 0.392 5.032 4.640 0.000 0.000 0.246 521 D C -0.420 175.868 176.300 -0.020 0.000 1.109 521 D CA -0.688 53.305 54.000 -0.011 0.000 0.845 521 D CB 1.408 42.190 40.800 -0.031 0.000 1.160 521 D HN 0.483 nan 8.370 nan 0.000 0.534 522 A N 5.163 127.973 122.820 -0.016 0.000 3.077 522 A HA 0.315 4.636 4.320 0.000 0.000 0.255 522 A C 0.270 177.842 177.584 -0.021 0.000 1.728 522 A CA -0.138 51.889 52.037 -0.016 0.000 1.383 522 A CB -0.336 18.658 19.000 -0.011 0.000 1.097 522 A HN 0.444 nan 8.150 nan 0.000 0.634 523 R N -0.134 120.349 120.500 -0.029 0.000 2.548 523 R HA 0.291 4.631 4.340 0.000 0.000 0.280 523 R C -0.066 176.212 176.300 -0.037 0.000 1.061 523 R CA -0.689 55.390 56.100 -0.034 0.000 0.915 523 R CB 1.319 31.588 30.300 -0.050 0.000 1.210 523 R HN 0.434 nan 8.270 nan 0.000 0.442 524 Q N 0.613 120.399 119.800 -0.025 0.000 1.990 524 Q HA 0.029 4.369 4.340 0.000 0.000 0.200 524 Q C 0.133 176.116 176.000 -0.029 0.000 0.980 524 Q CA 1.366 57.157 55.803 -0.019 0.000 0.832 524 Q CB 0.109 28.845 28.738 -0.004 0.000 0.897 524 Q HN 0.380 nan 8.270 nan 0.000 0.427 525 N N 1.017 119.703 118.700 -0.023 0.000 2.499 525 N HA 0.079 4.820 4.740 0.000 0.000 0.281 525 N C -1.829 173.610 175.510 -0.119 0.000 1.098 525 N CA -0.985 52.049 53.050 -0.027 0.000 0.979 525 N CB 1.013 39.523 38.487 0.037 0.000 1.121 525 N HN 0.082 nan 8.380 nan 0.000 0.466 526 P HA 0.035 nan 4.420 nan 0.000 0.220 526 P C -0.435 176.437 177.300 -0.713 0.000 1.152 526 P CA 1.068 63.847 63.100 -0.534 0.000 0.812 526 P CB 0.363 31.610 31.700 -0.754 0.000 0.792 527 F N 0.051 119.896 119.950 -0.176 0.000 2.551 527 F HA 0.340 4.867 4.527 0.000 0.000 0.316 527 F C 0.387 175.892 175.800 -0.492 0.000 1.089 527 F CA -1.379 56.390 58.000 -0.386 0.000 0.915 527 F CB 1.036 39.658 39.000 -0.630 0.000 1.186 527 F HN -0.331 nan 8.300 nan 0.000 0.456 528 D N 3.037 123.320 120.400 -0.194 0.000 2.339 528 D HA 0.235 4.875 4.640 0.000 0.000 0.241 528 D C -0.403 175.764 176.300 -0.222 0.000 1.183 528 D CA 0.321 54.235 54.000 -0.144 0.000 0.859 528 D CB 0.666 41.434 40.800 -0.054 0.000 1.067 528 D HN 0.126 nan 8.370 nan 0.000 0.484 529 F N 0.000 119.993 119.950 0.072 0.000 2.286 529 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 529 F CA 0.000 58.028 58.000 0.046 0.000 1.383 529 F CB 0.000 39.027 39.000 0.046 0.000 1.145 529 F HN 0.000 nan 8.300 nan 0.000 0.574