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 3my0_1_H DATA FIRST_RESID 0 DATA SEQUENCE MXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXQRTVA DATA SEQUENCE RQVALVECVG KGRYGEVWRG LWHGESVAVK IFSSRDEQSW FRETEIYNTV DATA SEQUENCE LLRHDNILGF IASDMTSXXX XXQLWLITHY HEHGSLYDFL QRQTLEPHLA DATA SEQUENCE LRLAVSAACG LAHLHVEIFG TQGKPAIAHR DFKSRNVLVK SNLQCCIADL DATA SEQUENCE GLAVMHSQGS DYLDIGNNPR VGTKRYMAPE VLDEQIRTDC FESYKWTDIW DATA SEQUENCE AFGLVLWEIA RRTIVNGIVE DYRPPFYDVV PNDPSFEDMK KVVCVDQQTP DATA SEQUENCE TIPNRLAADP VLSGLAQMMR ECWYPNPSAR LTALRIKKTL QKI 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.305 176.300 0.009 0.000 1.140 0 M CA 0.000 55.320 55.300 0.033 0.000 0.988 0 M CB 0.000 32.618 32.600 0.030 0.000 1.302 196 R N 1.148 121.643 120.500 -0.008 0.000 2.064 196 R HA -0.069 4.271 4.340 0.000 0.000 0.228 196 R C 2.771 179.058 176.300 -0.022 0.000 1.144 196 R CA 3.246 59.337 56.100 -0.016 0.000 0.932 196 R CB -1.992 28.304 30.300 -0.007 0.000 0.833 196 R HN 1.109 nan 8.270 nan 0.000 0.429 197 T N -0.901 113.655 114.554 0.004 0.000 2.720 197 T HA -0.150 4.200 4.350 0.000 0.000 0.268 197 T C 2.108 176.836 174.700 0.047 0.000 1.037 197 T CA 1.372 63.490 62.100 0.031 0.000 1.144 197 T CB -0.799 68.101 68.868 0.055 0.000 0.864 197 T HN 0.128 nan 8.240 nan 0.000 0.444 198 V N 2.239 122.161 119.914 0.013 0.000 2.250 198 V HA -0.262 3.859 4.120 0.000 0.000 0.253 198 V C 3.147 179.124 176.094 -0.195 0.000 1.065 198 V CA 2.145 64.381 62.300 -0.107 0.000 1.039 198 V CB -1.424 30.213 31.823 -0.309 0.000 0.647 198 V HN 0.729 nan 8.190 nan 0.000 0.446 199 A N -0.307 122.439 122.820 -0.123 0.000 1.841 199 A HA -0.189 4.131 4.320 0.000 0.000 0.214 199 A C 2.519 180.111 177.584 0.013 0.000 1.195 199 A CA 2.736 54.751 52.037 -0.036 0.000 0.611 199 A CB -0.969 18.026 19.000 -0.007 0.000 0.835 199 A HN 0.539 nan 8.150 nan 0.000 0.443 200 R N -1.586 118.897 120.500 -0.030 0.000 2.178 200 R HA -0.238 4.102 4.340 0.000 0.000 0.257 200 R C 2.384 178.707 176.300 0.038 0.000 1.163 200 R CA 3.272 59.358 56.100 -0.023 0.000 0.981 200 R CB -2.095 28.192 30.300 -0.021 0.000 0.878 200 R HN 1.006 nan 8.270 nan 0.000 0.454 201 Q N -0.305 119.547 119.800 0.087 0.000 2.331 201 Q HA 0.435 4.775 4.340 0.000 0.000 0.203 201 Q C 1.463 177.568 176.000 0.174 0.000 0.944 201 Q CA 0.682 56.573 55.803 0.147 0.000 0.892 201 Q CB -0.418 28.473 28.738 0.254 0.000 0.983 201 Q HN 0.594 nan 8.270 nan 0.000 0.482 202 V N 1.991 121.998 119.914 0.156 0.000 2.540 202 V HA 0.432 4.552 4.120 0.000 0.000 0.297 202 V C 0.524 176.690 176.094 0.120 0.000 1.024 202 V CA -0.048 62.344 62.300 0.154 0.000 1.105 202 V CB 0.468 32.354 31.823 0.104 0.000 0.938 202 V HN 0.598 nan 8.190 nan 0.000 0.482 203 A N 6.862 129.733 122.820 0.084 0.000 2.292 203 A HA 0.707 5.027 4.320 0.000 0.000 0.319 203 A C -0.467 177.105 177.584 -0.021 0.000 1.206 203 A CA -0.626 51.428 52.037 0.029 0.000 0.835 203 A CB 0.511 19.527 19.000 0.027 0.000 1.164 203 A HN 0.796 nan 8.150 nan 0.000 0.505 204 L N 3.794 124.953 121.223 -0.107 0.000 2.276 204 L HA 0.283 4.623 4.340 0.000 0.000 0.286 204 L C 0.513 177.353 176.870 -0.050 0.000 1.061 204 L CA -0.313 54.409 54.840 -0.197 0.000 0.807 204 L CB 1.455 43.122 42.059 -0.654 0.000 1.177 204 L HN 0.640 nan 8.230 nan 0.000 0.429 205 V N 1.431 121.421 119.914 0.126 0.000 2.854 205 V HA 0.183 4.303 4.120 0.000 0.000 0.236 205 V C 0.692 176.969 176.094 0.305 0.000 1.157 205 V CA 0.990 63.385 62.300 0.159 0.000 1.187 205 V CB 0.689 32.553 31.823 0.068 0.000 0.949 205 V HN 0.829 nan 8.190 nan 0.000 0.488 206 E N -0.993 119.416 120.200 0.348 0.000 2.290 206 E HA 0.495 4.845 4.350 0.000 0.000 0.274 206 E C -0.997 175.487 176.600 -0.193 0.000 0.889 206 E CA -0.207 56.267 56.400 0.124 0.000 0.760 206 E CB 1.096 30.807 29.700 0.018 0.000 1.206 206 E HN 0.292 nan 8.360 nan 0.000 0.419 207 C N 3.525 122.288 119.300 -0.895 0.000 2.464 207 C HA 0.534 4.994 4.460 0.000 0.000 0.370 207 C C 1.484 176.146 174.990 -0.546 0.000 1.267 207 C CA 0.475 58.694 59.018 -1.332 0.000 1.781 207 C CB -1.278 25.499 27.740 -1.604 0.000 2.431 207 C HN 1.102 nan 8.230 nan 0.000 0.556 208 V N 4.169 123.877 119.914 -0.344 0.000 3.578 208 V HA 0.576 4.696 4.120 0.000 0.000 0.290 208 V C 0.729 176.772 176.094 -0.084 0.000 1.376 208 V CA 0.679 62.907 62.300 -0.120 0.000 1.083 208 V CB -0.452 31.398 31.823 0.046 0.000 0.911 208 V HN 1.063 nan 8.190 nan 0.000 0.433 209 G N -0.688 108.029 108.800 -0.138 0.000 2.732 209 G HA2 0.729 4.690 3.960 0.000 0.000 0.296 209 G HA3 0.729 4.690 3.960 0.000 0.000 0.296 209 G C -1.268 173.587 174.900 -0.075 0.000 1.448 209 G CA 0.044 45.124 45.100 -0.032 0.000 0.911 209 G HN 0.655 nan 8.290 nan 0.000 0.528 210 K N -0.682 119.670 120.400 -0.080 0.000 2.542 210 K HA 1.015 5.335 4.320 0.000 0.000 0.259 210 K C -0.002 176.389 176.600 -0.348 0.000 0.932 210 K CA 0.031 56.184 56.287 -0.224 0.000 0.820 210 K CB 1.831 34.229 32.500 -0.171 0.000 1.345 210 K HN 2.512 nan 8.250 nan 0.000 0.432 211 G N -1.204 107.212 108.800 -0.641 0.000 2.427 211 G HA2 0.547 4.507 3.960 0.000 0.000 0.306 211 G HA3 0.547 4.507 3.960 0.000 0.000 0.306 211 G C 0.676 175.239 174.900 -0.563 0.000 1.280 211 G CA 0.967 45.702 45.100 -0.608 0.000 0.837 211 G HN 1.341 nan 8.290 nan 0.000 0.482 212 R N -1.248 119.067 120.500 -0.309 0.000 2.148 212 R HA 0.061 4.401 4.340 0.000 0.000 0.227 212 R C 2.245 178.497 176.300 -0.079 0.000 1.103 212 R CA 2.577 58.602 56.100 -0.125 0.000 0.983 212 R CB -1.689 28.611 30.300 -0.000 0.000 0.874 212 R HN 1.167 nan 8.270 nan 0.000 0.451 213 Y N -2.051 118.256 120.300 0.012 0.000 2.439 213 Y HA 0.344 4.894 4.550 0.000 0.000 0.292 213 Y C 1.259 177.137 175.900 -0.036 0.000 1.130 213 Y CA -0.109 57.993 58.100 0.004 0.000 1.254 213 Y CB -0.211 38.219 38.460 -0.050 0.000 1.000 213 Y HN 0.518 nan 8.280 nan 0.000 0.554 214 G N -0.202 108.391 108.800 -0.345 0.000 2.178 214 G HA2 0.041 4.001 3.960 0.000 0.000 0.147 214 G HA3 0.041 4.001 3.960 0.000 0.000 0.147 214 G C -1.336 173.404 174.900 -0.267 0.000 1.245 214 G CA -0.364 44.641 45.100 -0.159 0.000 1.275 214 G HN 0.315 nan 8.290 nan 0.000 0.491 215 E N -1.262 118.925 120.200 -0.021 0.000 2.366 215 E HA 0.583 4.933 4.350 0.000 0.000 0.278 215 E C -1.408 175.268 176.600 0.128 0.000 0.923 215 E CA -0.826 55.589 56.400 0.025 0.000 0.761 215 E CB 3.183 32.915 29.700 0.054 0.000 1.231 215 E HN 0.435 nan 8.360 nan 0.000 0.443 216 V N 1.795 121.756 119.914 0.077 0.000 2.495 216 V HA 0.444 4.564 4.120 0.000 0.000 0.298 216 V C -1.187 174.886 176.094 -0.036 0.000 1.031 216 V CA -0.702 61.635 62.300 0.063 0.000 0.871 216 V CB 0.893 32.747 31.823 0.051 0.000 0.988 216 V HN 0.598 nan 8.190 nan 0.000 0.432 217 W N 2.853 124.110 121.300 -0.073 0.000 2.706 217 W HA 0.655 5.315 4.660 0.000 0.000 0.346 217 W C 0.236 176.695 176.519 -0.100 0.000 1.071 217 W CA -0.711 56.579 57.345 -0.090 0.000 1.206 217 W CB 1.451 30.811 29.460 -0.168 0.000 1.413 217 W HN 0.362 nan 8.180 nan 0.000 0.542 218 R N 1.478 122.037 120.500 0.099 0.000 2.308 218 R HA 0.618 4.958 4.340 0.000 0.000 0.305 218 R C 0.053 176.312 176.300 -0.068 0.000 1.053 218 R CA -0.106 55.860 56.100 -0.223 0.000 0.957 218 R CB 0.313 30.301 30.300 -0.519 0.000 1.022 218 R HN 0.725 nan 8.270 nan 0.000 0.461 219 G N 3.644 112.376 108.800 -0.115 0.000 2.519 219 G HA2 0.505 4.465 3.960 0.000 0.000 0.307 219 G HA3 0.505 4.465 3.960 0.000 0.000 0.307 219 G C -1.318 173.584 174.900 0.003 0.000 1.266 219 G CA -0.778 44.301 45.100 -0.034 0.000 0.970 219 G HN 0.469 nan 8.290 nan 0.000 0.481 220 L N 0.631 121.884 121.223 0.050 0.000 2.296 220 L HA 0.551 4.891 4.340 0.000 0.000 0.286 220 L C -1.187 175.815 176.870 0.219 0.000 1.023 220 L CA -0.764 54.135 54.840 0.098 0.000 0.812 220 L CB 1.906 43.994 42.059 0.049 0.000 1.223 220 L HN 0.643 nan 8.230 nan 0.000 0.421 221 W N 4.395 125.710 121.300 0.024 0.000 2.687 221 W HA 0.323 4.983 4.660 0.000 0.000 0.328 221 W C 0.035 176.622 176.519 0.113 0.000 1.012 221 W CA -0.856 56.522 57.345 0.055 0.000 1.262 221 W CB 0.284 29.781 29.460 0.061 0.000 1.331 221 W HN 0.629 nan 8.180 nan 0.000 0.433 222 H N 4.788 123.738 119.070 -0.200 0.000 2.496 222 H HA -0.147 4.409 4.556 0.000 0.000 0.323 222 H C 1.559 176.755 175.328 -0.221 0.000 1.054 222 H CA 2.128 58.002 56.048 -0.291 0.000 1.095 222 H CB -0.523 28.930 29.762 -0.514 0.000 1.595 222 H HN 1.299 nan 8.280 nan 0.000 0.388 223 G N 0.386 109.181 108.800 -0.008 0.000 2.458 223 G HA2 -0.354 3.606 3.960 0.000 0.000 0.237 223 G HA3 -0.354 3.606 3.960 0.000 0.000 0.237 223 G C 0.346 175.251 174.900 0.009 0.000 1.113 223 G CA 0.543 45.645 45.100 0.004 0.000 0.655 223 G HN 0.640 nan 8.290 nan 0.000 0.513 224 E N 0.839 121.041 120.200 0.004 0.000 2.345 224 E HA 0.629 4.979 4.350 0.000 0.000 0.259 224 E C -0.156 176.514 176.600 0.116 0.000 1.117 224 E CA -0.089 56.339 56.400 0.046 0.000 0.913 224 E CB 1.102 30.825 29.700 0.038 0.000 1.057 224 E HN 0.162 nan 8.360 nan 0.000 0.432 225 S N 0.677 116.449 115.700 0.121 0.000 2.508 225 S HA 0.441 4.911 4.470 0.000 0.000 0.284 225 S C -0.496 174.221 174.600 0.196 0.000 1.192 225 S CA -0.844 57.415 58.200 0.098 0.000 1.070 225 S CB 0.881 64.119 63.200 0.064 0.000 1.004 225 S HN 0.397 nan 8.310 nan 0.000 0.493 226 V N 0.106 120.102 119.914 0.137 0.000 3.040 226 V HA 1.002 5.122 4.120 0.000 0.000 0.312 226 V C -0.290 175.877 176.094 0.121 0.000 1.115 226 V CA -1.395 61.019 62.300 0.190 0.000 0.998 226 V CB 1.413 33.325 31.823 0.148 0.000 1.042 226 V HN 0.883 nan 8.190 nan 0.000 0.433 227 A N 2.198 125.138 122.820 0.200 0.000 2.290 227 A HA 0.797 5.118 4.320 0.000 0.000 0.310 227 A C -0.440 177.171 177.584 0.045 0.000 1.202 227 A CA -0.565 51.582 52.037 0.184 0.000 0.837 227 A CB 1.071 20.205 19.000 0.222 0.000 1.139 227 A HN 1.425 nan 8.150 nan 0.000 0.509 228 V N 3.716 123.630 119.914 -0.000 0.000 2.325 228 V HA 0.261 4.381 4.120 0.000 0.000 0.280 228 V C 0.198 176.233 176.094 -0.098 0.000 1.016 228 V CA -0.598 61.620 62.300 -0.136 0.000 0.818 228 V CB 1.093 32.669 31.823 -0.412 0.000 1.019 228 V HN 0.908 nan 8.190 nan 0.000 0.434 229 K N 5.594 125.972 120.400 -0.035 0.000 2.284 229 K HA 0.496 4.816 4.320 0.000 0.000 0.287 229 K C -0.642 175.947 176.600 -0.019 0.000 1.081 229 K CA -0.371 55.891 56.287 -0.041 0.000 0.910 229 K CB 0.485 32.926 32.500 -0.098 0.000 1.088 229 K HN 0.627 nan 8.250 nan 0.000 0.478 230 I N 5.794 126.335 120.570 -0.048 0.000 2.304 230 I HA 0.182 4.352 4.170 0.000 0.000 0.291 230 I C -0.206 176.009 176.117 0.163 0.000 1.018 230 I CA -0.649 60.693 61.300 0.071 0.000 1.260 230 I CB 0.490 38.502 38.000 0.020 0.000 1.390 230 I HN 0.439 nan 8.210 nan 0.000 0.475 231 F N 3.913 123.969 119.950 0.176 0.000 2.389 231 F HA 0.236 4.763 4.527 0.000 0.000 0.337 231 F C 1.216 177.084 175.800 0.114 0.000 1.112 231 F CA -0.237 57.870 58.000 0.179 0.000 1.192 231 F CB 1.253 40.373 39.000 0.199 0.000 1.185 231 F HN 0.483 nan 8.300 nan 0.000 0.552 232 S N 0.233 116.093 115.700 0.267 0.000 2.617 232 S HA 0.125 4.595 4.470 0.000 0.000 0.269 232 S C 1.027 175.723 174.600 0.160 0.000 1.292 232 S CA -0.271 58.024 58.200 0.157 0.000 1.010 232 S CB 1.305 64.558 63.200 0.089 0.000 0.944 232 S HN 0.712 nan 8.310 nan 0.000 0.536 233 S N 1.393 117.151 115.700 0.095 0.000 2.400 233 S HA -0.146 4.324 4.470 0.000 0.000 0.232 233 S C 2.122 176.769 174.600 0.078 0.000 1.025 233 S CA 0.978 59.218 58.200 0.068 0.000 0.993 233 S CB -1.138 62.084 63.200 0.038 0.000 0.808 233 S HN 1.050 nan 8.310 nan 0.000 0.478 234 R N 0.881 121.433 120.500 0.086 0.000 2.316 234 R HA 0.138 4.479 4.340 0.000 0.000 0.202 234 R C 1.343 177.719 176.300 0.127 0.000 1.029 234 R CA 1.414 57.566 56.100 0.088 0.000 1.018 234 R CB -1.038 29.306 30.300 0.073 0.000 0.888 234 R HN 0.537 nan 8.270 nan 0.000 0.471 235 D N -1.084 119.427 120.400 0.186 0.000 2.599 235 D HA 0.116 4.756 4.640 0.000 0.000 0.249 235 D C 0.799 177.273 176.300 0.291 0.000 1.313 235 D CA -0.190 53.971 54.000 0.268 0.000 0.815 235 D CB 0.174 41.197 40.800 0.372 0.000 1.077 235 D HN 0.568 nan 8.370 nan 0.000 0.492 236 E N -0.308 120.002 120.200 0.183 0.000 2.171 236 E HA -0.272 4.078 4.350 0.000 0.000 0.197 236 E C 2.074 178.788 176.600 0.190 0.000 0.997 236 E CA 1.582 58.060 56.400 0.130 0.000 0.810 236 E CB 0.089 29.821 29.700 0.053 0.000 0.738 236 E HN 0.479 nan 8.360 nan 0.000 0.467 237 Q N 0.435 120.334 119.800 0.164 0.000 2.297 237 Q HA -0.061 4.279 4.340 0.000 0.000 0.204 237 Q C 2.071 178.185 176.000 0.191 0.000 0.962 237 Q CA 1.425 57.334 55.803 0.178 0.000 0.879 237 Q CB -0.464 28.341 28.738 0.112 0.000 0.947 237 Q HN 0.139 nan 8.270 nan 0.000 0.462 238 S N -0.693 115.118 115.700 0.185 0.000 2.368 238 S HA -0.095 4.375 4.470 0.000 0.000 0.224 238 S C 1.565 176.185 174.600 0.033 0.000 1.029 238 S CA 0.937 59.245 58.200 0.179 0.000 0.988 238 S CB -0.460 62.957 63.200 0.362 0.000 0.838 238 S HN 0.883 nan 8.310 nan 0.000 0.462 239 W N 1.408 122.418 121.300 -0.482 0.000 2.363 239 W HA -0.149 4.511 4.660 0.000 0.000 0.296 239 W C 1.749 178.128 176.519 -0.234 0.000 1.212 239 W CA 1.023 57.871 57.345 -0.828 0.000 1.260 239 W CB -0.461 28.299 29.460 -1.167 0.000 1.131 239 W HN 0.264 nan 8.180 nan 0.000 0.530 240 F N 1.670 121.536 119.950 -0.140 0.000 2.084 240 F HA -0.123 4.404 4.527 0.000 0.000 0.296 240 F C 2.641 178.247 175.800 -0.323 0.000 1.111 240 F CA 2.419 60.246 58.000 -0.288 0.000 1.224 240 F CB -0.902 38.108 39.000 0.017 0.000 0.991 240 F HN -0.188 nan 8.300 nan 0.000 0.471 241 R N 0.730 121.136 120.500 -0.157 0.000 2.096 241 R HA -0.170 4.170 4.340 0.000 0.000 0.235 241 R C 2.226 178.324 176.300 -0.336 0.000 1.127 241 R CA 2.028 57.983 56.100 -0.240 0.000 0.968 241 R CB -0.702 29.548 30.300 -0.084 0.000 0.861 241 R HN 0.475 nan 8.270 nan 0.000 0.440 242 E N -1.447 118.580 120.200 -0.289 0.000 2.107 242 E HA -0.101 4.249 4.350 0.000 0.000 0.191 242 E C 1.287 177.690 176.600 -0.328 0.000 0.982 242 E CA 1.541 57.788 56.400 -0.256 0.000 0.809 242 E CB 0.117 29.803 29.700 -0.024 0.000 0.756 242 E HN 0.357 nan 8.360 nan 0.000 0.459 243 T N 0.260 114.492 114.554 -0.538 0.000 2.777 243 T HA -0.160 4.190 4.350 0.000 0.000 0.266 243 T C 1.995 176.363 174.700 -0.554 0.000 1.040 243 T CA 1.612 63.350 62.100 -0.604 0.000 1.141 243 T CB -0.410 67.865 68.868 -0.988 0.000 0.868 243 T HN 0.441 nan 8.240 nan 0.000 0.444 244 E N 1.426 121.245 120.200 -0.635 0.000 2.031 244 E HA -0.098 4.252 4.350 0.000 0.000 0.193 244 E C 2.050 178.409 176.600 -0.402 0.000 0.994 244 E CA 1.429 57.506 56.400 -0.537 0.000 0.800 244 E CB -1.001 28.336 29.700 -0.605 0.000 0.752 244 E HN 0.631 nan 8.360 nan 0.000 0.447 245 I N -0.907 119.417 120.570 -0.411 0.000 2.226 245 I HA -0.215 3.956 4.170 0.000 0.000 0.245 245 I C 2.631 178.510 176.117 -0.397 0.000 1.100 245 I CA 1.474 62.541 61.300 -0.389 0.000 1.374 245 I CB -0.228 37.505 38.000 -0.444 0.000 1.057 245 I HN 0.295 nan 8.210 nan 0.000 0.413 246 Y N 0.963 120.958 120.300 -0.508 0.000 2.314 246 Y HA -0.120 4.430 4.550 0.000 0.000 0.293 246 Y C 2.368 177.890 175.900 -0.630 0.000 1.129 246 Y CA 1.002 58.676 58.100 -0.710 0.000 1.201 246 Y CB -0.493 37.118 38.460 -1.416 0.000 0.999 246 Y HN 0.227 nan 8.280 nan 0.000 0.541 247 N N -1.520 116.960 118.700 -0.368 0.000 2.446 247 N HA -0.052 4.688 4.740 0.000 0.000 0.179 247 N C 1.306 176.735 175.510 -0.135 0.000 1.054 247 N CA 1.176 54.107 53.050 -0.199 0.000 0.905 247 N CB 0.098 38.482 38.487 -0.171 0.000 0.973 247 N HN 0.270 nan 8.380 nan 0.000 0.448 248 T N -0.326 114.128 114.554 -0.167 0.000 2.999 248 T HA 0.205 4.555 4.350 0.000 0.000 0.247 248 T C 0.508 175.139 174.700 -0.114 0.000 1.012 248 T CA 0.072 62.090 62.100 -0.136 0.000 1.048 248 T CB 1.055 69.821 68.868 -0.169 0.000 1.020 248 T HN -0.202 nan 8.240 nan 0.000 0.478 249 V N 2.912 122.750 119.914 -0.127 0.000 2.417 249 V HA 0.432 4.552 4.120 0.000 0.000 0.291 249 V C -0.584 175.480 176.094 -0.051 0.000 1.024 249 V CA -0.989 61.247 62.300 -0.107 0.000 0.861 249 V CB 1.657 33.390 31.823 -0.151 0.000 0.985 249 V HN 0.190 nan 8.190 nan 0.000 0.436 250 L N 5.280 126.489 121.223 -0.023 0.000 2.536 250 L HA 0.211 4.551 4.340 0.000 0.000 0.282 250 L C 0.527 177.438 176.870 0.068 0.000 1.147 250 L CA 0.823 55.680 54.840 0.029 0.000 0.936 250 L CB 0.233 42.310 42.059 0.029 0.000 1.279 250 L HN 0.698 nan 8.230 nan 0.000 0.461 251 L N 2.456 123.748 121.223 0.115 0.000 2.920 251 L HA 0.327 4.667 4.340 0.000 0.000 0.257 251 L C 1.179 178.222 176.870 0.289 0.000 1.150 251 L CA -0.123 54.835 54.840 0.196 0.000 0.959 251 L CB -0.048 42.073 42.059 0.104 0.000 1.321 251 L HN 0.513 nan 8.230 nan 0.000 0.555 252 R N 0.956 121.585 120.500 0.216 0.000 2.523 252 R HA -0.027 4.313 4.340 0.000 0.000 0.281 252 R C -0.926 175.477 176.300 0.171 0.000 0.969 252 R CA 0.748 56.962 56.100 0.189 0.000 1.093 252 R CB -0.039 30.344 30.300 0.138 0.000 0.917 252 R HN 0.270 nan 8.270 nan 0.000 0.408 253 H N 2.508 121.583 119.070 0.009 0.000 3.139 253 H HA 0.020 4.576 4.556 0.000 0.000 0.325 253 H C -0.401 174.915 175.328 -0.020 0.000 1.146 253 H CA -0.614 55.359 56.048 -0.125 0.000 1.351 253 H CB 1.406 30.901 29.762 -0.445 0.000 2.005 253 H HN 0.705 nan 8.280 nan 0.000 0.517 254 D N 2.320 122.662 120.400 -0.097 0.000 2.190 254 D HA -0.146 4.494 4.640 0.000 0.000 0.200 254 D C 0.478 176.899 176.300 0.202 0.000 0.992 254 D CA 1.434 55.461 54.000 0.045 0.000 0.854 254 D CB 0.126 40.892 40.800 -0.056 0.000 0.936 254 D HN 0.505 nan 8.370 nan 0.000 0.462 255 N N -0.586 118.355 118.700 0.402 0.000 2.320 255 N HA 0.274 5.014 4.740 0.000 0.000 0.237 255 N C -0.403 175.229 175.510 0.203 0.000 1.129 255 N CA -0.030 53.181 53.050 0.267 0.000 0.854 255 N CB 0.968 39.590 38.487 0.225 0.000 1.083 255 N HN 0.096 nan 8.380 nan 0.000 0.504 256 I N 0.776 121.484 120.570 0.230 0.000 2.619 256 I HA 0.198 4.368 4.170 0.000 0.000 0.292 256 I C -0.866 175.391 176.117 0.234 0.000 1.100 256 I CA -1.216 60.214 61.300 0.216 0.000 1.043 256 I CB 2.295 40.426 38.000 0.218 0.000 1.239 256 I HN -0.066 nan 8.210 nan 0.000 0.420 257 L N 5.548 126.900 121.223 0.215 0.000 2.559 257 L HA 0.278 4.618 4.340 0.000 0.000 0.274 257 L C 0.722 177.672 176.870 0.133 0.000 1.205 257 L CA 0.553 55.488 54.840 0.158 0.000 0.907 257 L CB 0.358 42.476 42.059 0.099 0.000 1.153 257 L HN 0.682 nan 8.230 nan 0.000 0.490 258 G N 4.928 113.733 108.800 0.009 0.000 2.378 258 G HA2 0.173 4.134 3.960 0.000 0.000 0.255 258 G HA3 0.173 4.134 3.960 0.000 0.000 0.255 258 G C -0.795 173.836 174.900 -0.448 0.000 1.270 258 G CA -0.450 44.466 45.100 -0.307 0.000 0.876 258 G HN 0.661 nan 8.290 nan 0.000 0.521 259 F N 2.949 122.570 119.950 -0.547 0.000 2.404 259 F HA 0.555 5.083 4.527 0.000 0.000 0.339 259 F C 0.803 176.368 175.800 -0.391 0.000 1.105 259 F CA -0.895 56.711 58.000 -0.657 0.000 1.087 259 F CB 1.087 39.525 39.000 -0.937 0.000 1.143 259 F HN 0.310 nan 8.300 nan 0.000 0.491 260 I N 3.613 123.544 120.570 -1.064 0.000 3.366 260 I HA 0.421 4.591 4.170 0.000 0.000 0.267 260 I C 0.359 175.828 176.117 -1.079 0.000 1.149 260 I CA 0.059 60.876 61.300 -0.805 0.000 1.436 260 I CB 0.362 38.038 38.000 -0.539 0.000 1.379 260 I HN 0.640 nan 8.210 nan 0.000 0.460 261 A N -0.209 121.872 122.820 -1.232 0.000 2.610 261 A HA 0.716 5.036 4.320 0.000 0.000 0.291 261 A C -1.155 176.233 177.584 -0.328 0.000 1.086 261 A CA -0.332 51.265 52.037 -0.734 0.000 0.677 261 A CB 1.816 20.586 19.000 -0.383 0.000 1.278 261 A HN -0.042 nan 8.150 nan 0.000 0.414 262 S N -0.838 114.911 115.700 0.082 0.000 2.571 262 S HA 0.717 5.187 4.470 0.000 0.000 0.284 262 S C -0.979 173.816 174.600 0.326 0.000 1.128 262 S CA 0.661 59.053 58.200 0.320 0.000 0.970 262 S CB 1.258 64.644 63.200 0.311 0.000 1.039 262 S HN 1.826 nan 8.310 nan 0.000 0.485 263 D N 3.253 123.917 120.400 0.439 0.000 2.819 263 D HA 0.619 5.259 4.640 0.000 0.000 0.232 263 D C -0.840 175.571 176.300 0.186 0.000 1.160 263 D CA -0.503 53.645 54.000 0.246 0.000 0.858 263 D CB 1.750 42.578 40.800 0.048 0.000 1.610 263 D HN 0.581 nan 8.370 nan 0.000 0.481 264 M N 2.691 122.331 119.600 0.067 0.000 2.072 264 M HA 0.505 4.985 4.480 0.000 0.000 0.331 264 M C -0.620 175.576 176.300 -0.174 0.000 1.004 264 M CA -0.126 55.099 55.300 -0.126 0.000 0.952 264 M CB 1.108 33.668 32.600 -0.067 0.000 1.511 264 M HN 0.654 nan 8.290 nan 0.000 0.422 265 T N 1.748 116.129 114.554 -0.289 0.000 2.604 265 T HA 0.815 5.165 4.350 0.000 0.000 0.267 265 T C -1.048 173.506 174.700 -0.243 0.000 0.923 265 T CA -0.284 61.643 62.100 -0.289 0.000 1.077 265 T CB 1.822 70.430 68.868 -0.434 0.000 1.392 265 T HN 0.741 nan 8.240 nan 0.000 0.531 273 L N 0.598 121.764 121.223 -0.096 0.000 2.313 273 L HA 0.601 4.941 4.340 0.000 0.000 0.283 273 L C -0.726 176.317 176.870 0.288 0.000 1.013 273 L CA -0.397 54.206 54.840 -0.395 0.000 0.816 273 L CB 0.200 41.551 42.059 -1.180 0.000 1.236 273 L HN 0.578 nan 8.230 nan 0.000 0.419 274 W N 3.728 125.079 121.300 0.085 0.000 2.666 274 W HA 0.675 5.335 4.660 0.000 0.000 0.334 274 W C -0.691 176.161 176.519 0.555 0.000 1.051 274 W CA -0.941 56.592 57.345 0.313 0.000 1.224 274 W CB 1.858 31.410 29.460 0.153 0.000 1.405 274 W HN 0.284 nan 8.180 nan 0.000 0.513 275 L N 4.397 126.038 121.223 0.696 0.000 2.349 275 L HA 0.607 4.947 4.340 0.000 0.000 0.278 275 L C -1.027 175.976 176.870 0.222 0.000 0.996 275 L CA -0.373 54.773 54.840 0.510 0.000 0.825 275 L CB 0.861 43.307 42.059 0.645 0.000 1.243 275 L HN 0.281 nan 8.230 nan 0.000 0.412 276 I N 4.418 125.019 120.570 0.052 0.000 2.354 276 I HA 0.605 4.775 4.170 0.000 0.000 0.292 276 I C 0.210 176.196 176.117 -0.218 0.000 0.989 276 I CA -0.114 61.130 61.300 -0.092 0.000 1.188 276 I CB 1.909 39.810 38.000 -0.165 0.000 1.342 276 I HN 0.707 nan 8.210 nan 0.000 0.457 277 T N 0.388 114.869 114.554 -0.122 0.000 2.804 277 T HA 0.458 4.808 4.350 0.000 0.000 0.290 277 T C -0.264 174.449 174.700 0.021 0.000 1.099 277 T CA -0.907 61.103 62.100 -0.150 0.000 1.011 277 T CB 0.784 69.591 68.868 -0.101 0.000 1.291 277 T HN 0.489 nan 8.240 nan 0.000 0.523 278 H N -0.558 118.538 119.070 0.042 0.000 2.929 278 H HA 0.263 4.819 4.556 0.000 0.000 0.358 278 H C -1.072 174.363 175.328 0.178 0.000 1.111 278 H CA -0.163 55.981 56.048 0.160 0.000 1.409 278 H CB 0.309 30.218 29.762 0.245 0.000 1.373 278 H HN 0.533 nan 8.280 nan 0.000 0.610 279 Y N 2.578 123.053 120.300 0.293 0.000 2.360 279 Y HA 0.205 4.755 4.550 0.000 0.000 0.337 279 Y C -0.878 175.252 175.900 0.384 0.000 1.039 279 Y CA -0.980 57.242 58.100 0.202 0.000 1.109 279 Y CB 0.699 39.244 38.460 0.142 0.000 1.201 279 Y HN 0.617 nan 8.280 nan 0.000 0.458 280 H N 4.805 123.507 119.070 -0.613 0.000 2.658 280 H HA 0.270 4.826 4.556 0.000 0.000 0.337 280 H C 0.441 175.320 175.328 -0.748 0.000 1.009 280 H CA -0.900 54.846 56.048 -0.502 0.000 1.231 280 H CB 1.601 31.215 29.762 -0.247 0.000 1.508 280 H HN 0.835 nan 8.280 nan 0.000 0.517 281 E N 1.334 121.286 120.200 -0.413 0.000 2.085 281 E HA -0.171 4.179 4.350 0.000 0.000 0.194 281 E C 0.700 177.239 176.600 -0.101 0.000 0.994 281 E CA 1.067 57.319 56.400 -0.247 0.000 0.801 281 E CB 0.035 29.665 29.700 -0.117 0.000 0.743 281 E HN 0.688 nan 8.360 nan 0.000 0.453 282 H N -0.243 118.798 119.070 -0.048 0.000 2.518 282 H HA -0.017 4.540 4.556 0.000 0.000 0.289 282 H C 1.278 176.619 175.328 0.022 0.000 1.051 282 H CA 0.021 56.089 56.048 0.033 0.000 1.280 282 H CB 0.102 29.874 29.762 0.017 0.000 1.380 282 H HN 0.275 nan 8.280 nan 0.000 0.566 283 G N 0.182 109.007 108.800 0.041 0.000 2.553 283 G HA2 -0.329 3.631 3.960 0.000 0.000 0.242 283 G HA3 -0.329 3.631 3.960 0.000 0.000 0.242 283 G C 0.151 175.062 174.900 0.017 0.000 1.277 283 G CA -0.097 45.003 45.100 0.000 0.000 0.910 283 G HN 0.541 nan 8.290 nan 0.000 0.576 284 S N -0.649 115.067 115.700 0.027 0.000 2.624 284 S HA 0.512 4.982 4.470 0.000 0.000 0.263 284 S C 1.480 176.121 174.600 0.068 0.000 1.287 284 S CA 0.297 58.510 58.200 0.023 0.000 0.990 284 S CB 1.512 64.724 63.200 0.020 0.000 0.950 284 S HN 1.733 nan 8.310 nan 0.000 0.561 285 L N 0.418 121.667 121.223 0.043 0.000 2.131 285 L HA -0.003 4.337 4.340 0.000 0.000 0.210 285 L C 2.108 179.034 176.870 0.093 0.000 1.092 285 L CA 1.689 56.572 54.840 0.072 0.000 0.759 285 L CB -1.309 40.768 42.059 0.030 0.000 0.903 285 L HN 0.856 nan 8.230 nan 0.000 0.435 286 Y N 0.482 120.753 120.300 -0.048 0.000 2.097 286 Y HA -0.315 4.235 4.550 0.000 0.000 0.282 286 Y C 2.341 178.108 175.900 -0.220 0.000 1.152 286 Y CA 2.294 60.304 58.100 -0.150 0.000 1.136 286 Y CB -0.304 38.103 38.460 -0.089 0.000 0.975 286 Y HN 0.320 nan 8.280 nan 0.000 0.498 287 D N -0.453 119.989 120.400 0.069 0.000 2.104 287 D HA -0.229 4.411 4.640 0.000 0.000 0.194 287 D C 2.061 178.321 176.300 -0.067 0.000 0.994 287 D CA 1.668 55.666 54.000 -0.002 0.000 0.830 287 D CB -0.764 40.092 40.800 0.094 0.000 0.959 287 D HN 0.401 nan 8.370 nan 0.000 0.452 288 F N 1.543 121.405 119.950 -0.147 0.000 2.102 288 F HA -0.089 4.438 4.527 0.000 0.000 0.298 288 F C 2.256 177.934 175.800 -0.204 0.000 1.105 288 F CA 1.010 58.910 58.000 -0.168 0.000 1.239 288 F CB -0.285 38.630 39.000 -0.142 0.000 0.991 288 F HN -0.138 nan 8.300 nan 0.000 0.474 289 L N -0.294 120.845 121.223 -0.140 0.000 2.362 289 L HA -0.176 4.164 4.340 0.000 0.000 0.219 289 L C 2.305 178.952 176.870 -0.372 0.000 1.134 289 L CA 0.907 55.606 54.840 -0.235 0.000 0.807 289 L CB -0.694 41.312 42.059 -0.088 0.000 0.927 289 L HN 0.246 nan 8.230 nan 0.000 0.447 290 Q N 0.579 120.064 119.800 -0.526 0.000 2.020 290 Q HA -0.203 4.137 4.340 0.000 0.000 0.202 290 Q C 2.602 178.432 176.000 -0.284 0.000 0.982 290 Q CA 2.808 58.328 55.803 -0.471 0.000 0.838 290 Q CB -0.032 28.422 28.738 -0.473 0.000 0.899 290 Q HN 0.414 nan 8.270 nan 0.000 0.423 291 R N -0.596 119.728 120.500 -0.293 0.000 2.128 291 R HA 0.346 4.686 4.340 0.000 0.000 0.211 291 R C 1.269 177.386 176.300 -0.305 0.000 1.067 291 R CA 1.366 57.317 56.100 -0.250 0.000 1.010 291 R CB -1.293 28.879 30.300 -0.213 0.000 0.922 291 R HN 0.457 nan 8.270 nan 0.000 0.457 292 Q N 0.690 120.205 119.800 -0.475 0.000 2.235 292 Q HA 0.601 4.941 4.340 0.000 0.000 0.256 292 Q C 0.256 176.021 176.000 -0.392 0.000 0.951 292 Q CA -0.202 55.280 55.803 -0.536 0.000 0.890 292 Q CB 0.912 29.025 28.738 -1.041 0.000 1.279 292 Q HN 0.810 nan 8.270 nan 0.000 0.444 293 T N -0.943 113.449 114.554 -0.270 0.000 2.943 293 T HA 0.758 5.108 4.350 0.000 0.000 0.284 293 T C -0.516 174.096 174.700 -0.147 0.000 1.015 293 T CA -0.644 61.347 62.100 -0.181 0.000 1.042 293 T CB 0.804 69.592 68.868 -0.133 0.000 1.055 293 T HN 0.437 nan 8.240 nan 0.000 0.500 294 L N 2.034 123.202 121.223 -0.092 0.000 2.325 294 L HA 0.434 4.774 4.340 0.000 0.000 0.281 294 L C 0.471 177.326 176.870 -0.026 0.000 1.004 294 L CA -0.412 54.406 54.840 -0.037 0.000 0.823 294 L CB 1.456 43.515 42.059 -0.001 0.000 1.236 294 L HN 0.773 nan 8.230 nan 0.000 0.415 295 E N 4.464 124.656 120.200 -0.013 0.000 2.415 295 E HA 0.015 4.365 4.350 0.000 0.000 0.262 295 E C -1.513 175.109 176.600 0.036 0.000 1.038 295 E CA -1.281 55.121 56.400 0.002 0.000 0.921 295 E CB 0.750 30.447 29.700 -0.005 0.000 0.950 295 E HN 0.373 nan 8.360 nan 0.000 0.438 296 P HA -0.243 nan 4.420 nan 0.000 0.216 296 P C 1.223 178.579 177.300 0.094 0.000 1.154 296 P CA 1.328 64.455 63.100 0.044 0.000 0.865 296 P CB 0.037 31.755 31.700 0.030 0.000 0.789 297 H N -0.144 118.925 119.070 -0.001 0.000 2.319 297 H HA -0.162 4.394 4.556 0.000 0.000 0.297 297 H C 1.796 177.131 175.328 0.012 0.000 1.097 297 H CA 1.643 57.694 56.048 0.005 0.000 1.285 297 H CB -0.917 28.848 29.762 0.005 0.000 1.368 297 H HN -0.026 nan 8.280 nan 0.000 0.495 298 L N 0.836 122.210 121.223 0.252 0.000 2.072 298 L HA 0.057 4.397 4.340 0.000 0.000 0.205 298 L C 2.732 179.677 176.870 0.126 0.000 1.079 298 L CA 1.989 56.933 54.840 0.173 0.000 0.752 298 L CB -1.281 40.833 42.059 0.091 0.000 0.906 298 L HN 0.309 nan 8.230 nan 0.000 0.436 299 A N -0.494 122.380 122.820 0.090 0.000 1.917 299 A HA -0.182 4.138 4.320 0.000 0.000 0.219 299 A C 2.517 180.130 177.584 0.048 0.000 1.182 299 A CA 2.987 55.057 52.037 0.054 0.000 0.633 299 A CB -1.560 17.453 19.000 0.021 0.000 0.819 299 A HN 0.561 nan 8.150 nan 0.000 0.448 300 L N -0.625 120.628 121.223 0.049 0.000 2.109 300 L HA 0.047 4.387 4.340 0.000 0.000 0.207 300 L C 2.648 179.543 176.870 0.041 0.000 1.086 300 L CA 2.560 57.418 54.840 0.029 0.000 0.760 300 L CB -1.537 40.519 42.059 -0.005 0.000 0.910 300 L HN 0.612 nan 8.230 nan 0.000 0.437 301 R N -0.691 119.850 120.500 0.068 0.000 2.073 301 R HA -0.081 4.259 4.340 0.000 0.000 0.234 301 R C 2.326 178.661 176.300 0.059 0.000 1.134 301 R CA 1.637 57.780 56.100 0.072 0.000 0.952 301 R CB -0.395 29.982 30.300 0.128 0.000 0.850 301 R HN 0.668 nan 8.270 nan 0.000 0.433 302 L N -0.067 121.188 121.223 0.053 0.000 2.046 302 L HA -0.111 4.229 4.340 0.000 0.000 0.208 302 L C 2.697 179.604 176.870 0.060 0.000 1.077 302 L CA 1.309 56.170 54.840 0.035 0.000 0.747 302 L CB -0.540 41.533 42.059 0.022 0.000 0.896 302 L HN 0.291 nan 8.230 nan 0.000 0.432 303 A N -0.579 122.278 122.820 0.061 0.000 1.902 303 A HA -0.170 4.150 4.320 0.000 0.000 0.217 303 A C 2.428 180.109 177.584 0.162 0.000 1.181 303 A CA 1.857 53.947 52.037 0.090 0.000 0.623 303 A CB -0.889 18.147 19.000 0.060 0.000 0.818 303 A HN 0.199 nan 8.150 nan 0.000 0.443 304 V N 0.780 120.759 119.914 0.107 0.000 2.358 304 V HA -0.190 3.930 4.120 0.000 0.000 0.246 304 V C 2.852 179.010 176.094 0.107 0.000 1.047 304 V CA 2.898 65.255 62.300 0.095 0.000 1.035 304 V CB -0.461 31.393 31.823 0.052 0.000 0.658 304 V HN 0.790 nan 8.190 nan 0.000 0.452 305 S N 0.712 116.474 115.700 0.103 0.000 2.368 305 S HA -0.060 4.410 4.470 0.000 0.000 0.224 305 S C 2.172 176.859 174.600 0.145 0.000 1.029 305 S CA 1.273 59.538 58.200 0.108 0.000 0.988 305 S CB -0.761 62.490 63.200 0.084 0.000 0.838 305 S HN 0.800 nan 8.310 nan 0.000 0.462 306 A N 2.464 125.397 122.820 0.187 0.000 1.883 306 A HA 0.175 4.495 4.320 0.000 0.000 0.217 306 A C 2.564 180.349 177.584 0.335 0.000 1.186 306 A CA 2.023 54.239 52.037 0.297 0.000 0.624 306 A CB -1.572 17.634 19.000 0.344 0.000 0.822 306 A HN 0.902 nan 8.150 nan 0.000 0.444 307 A N -1.272 121.730 122.820 0.303 0.000 1.933 307 A HA -0.176 4.144 4.320 0.000 0.000 0.218 307 A C 2.305 179.854 177.584 -0.058 0.000 1.175 307 A CA 1.677 53.718 52.037 0.006 0.000 0.628 307 A CB -1.257 17.737 19.000 -0.009 0.000 0.814 307 A HN 0.601 nan 8.150 nan 0.000 0.444 308 C N -1.143 118.176 119.300 0.031 0.000 2.432 308 C HA 0.008 4.468 4.460 0.000 0.000 0.277 308 C C 3.035 177.999 174.990 -0.044 0.000 1.249 308 C CA 0.696 59.731 59.018 0.029 0.000 1.725 308 C CB -1.566 26.244 27.740 0.118 0.000 2.028 308 C HN 0.706 nan 8.230 nan 0.000 0.477 309 G N 0.115 108.913 108.800 -0.004 0.000 2.491 309 G HA2 -0.251 3.709 3.960 0.000 0.000 0.218 309 G HA3 -0.251 3.709 3.960 0.000 0.000 0.218 309 G C 1.494 176.371 174.900 -0.038 0.000 1.180 309 G CA 1.128 46.212 45.100 -0.026 0.000 0.774 309 G HN 0.441 nan 8.290 nan 0.000 0.562 310 L N 1.259 122.432 121.223 -0.084 0.000 2.093 310 L HA 0.215 4.555 4.340 0.000 0.000 0.208 310 L C 3.135 179.778 176.870 -0.379 0.000 1.085 310 L CA 1.912 56.581 54.840 -0.285 0.000 0.755 310 L CB -0.698 41.034 42.059 -0.545 0.000 0.904 310 L HN 0.262 nan 8.230 nan 0.000 0.435 311 A N -1.572 121.083 122.820 -0.274 0.000 1.902 311 A HA -0.298 4.023 4.320 0.000 0.000 0.217 311 A C 2.405 179.950 177.584 -0.065 0.000 1.181 311 A CA 1.830 53.762 52.037 -0.174 0.000 0.623 311 A CB -1.061 17.874 19.000 -0.108 0.000 0.818 311 A HN 0.694 nan 8.150 nan 0.000 0.443 312 H N -0.222 118.743 119.070 -0.175 0.000 2.387 312 H HA -0.031 4.526 4.556 0.000 0.000 0.299 312 H C 1.943 177.217 175.328 -0.090 0.000 1.090 312 H CA 1.613 57.557 56.048 -0.175 0.000 1.332 312 H CB -0.100 29.386 29.762 -0.460 0.000 1.386 312 H HN 0.423 nan 8.280 nan 0.000 0.516 313 L N -0.202 120.963 121.223 -0.096 0.000 2.017 313 L HA -0.218 4.122 4.340 0.000 0.000 0.208 313 L C 2.662 179.576 176.870 0.073 0.000 1.073 313 L CA 1.466 56.288 54.840 -0.030 0.000 0.745 313 L CB -0.654 41.472 42.059 0.113 0.000 0.894 313 L HN 0.455 nan 8.230 nan 0.000 0.432 314 H N -1.702 117.328 119.070 -0.067 0.000 2.395 314 H HA -0.024 4.532 4.556 0.000 0.000 0.299 314 H C 0.767 176.086 175.328 -0.015 0.000 1.070 314 H CA 0.185 56.227 56.048 -0.011 0.000 1.356 314 H CB 0.348 30.077 29.762 -0.054 0.000 1.401 314 H HN 0.036 nan 8.280 nan 0.000 0.524 315 V N 2.588 122.526 119.914 0.040 0.000 2.488 315 V HA -0.013 4.107 4.120 0.000 0.000 0.277 315 V C 0.221 176.223 176.094 -0.154 0.000 1.046 315 V CA -0.277 62.003 62.300 -0.033 0.000 0.986 315 V CB 1.201 33.006 31.823 -0.029 0.000 0.989 315 V HN 0.249 nan 8.190 nan 0.000 0.475 316 E N 5.991 126.066 120.200 -0.207 0.000 2.344 316 E HA 0.268 4.618 4.350 0.000 0.000 0.270 316 E C -0.726 175.503 176.600 -0.619 0.000 1.021 316 E CA 0.012 56.152 56.400 -0.433 0.000 0.887 316 E CB 0.864 30.272 29.700 -0.487 0.000 0.997 316 E HN 0.599 nan 8.360 nan 0.000 0.429 317 I N 3.984 124.176 120.570 -0.630 0.000 2.530 317 I HA 0.310 4.480 4.170 0.000 0.000 0.297 317 I C -0.401 175.363 176.117 -0.589 0.000 1.011 317 I CA -0.757 60.232 61.300 -0.519 0.000 1.107 317 I CB 0.997 38.875 38.000 -0.202 0.000 1.285 317 I HN 0.329 nan 8.210 nan 0.000 0.436 318 F N 2.103 122.036 119.950 -0.028 0.000 2.497 318 F HA 0.776 5.303 4.527 0.000 0.000 0.331 318 F C 1.062 176.848 175.800 -0.023 0.000 1.060 318 F CA -0.104 57.876 58.000 -0.034 0.000 0.989 318 F CB 1.161 40.141 39.000 -0.033 0.000 1.245 318 F HN 0.704 nan 8.300 nan 0.000 0.486 319 G N 0.840 109.769 108.800 0.216 0.000 2.562 319 G HA2 -0.265 3.695 3.960 0.000 0.000 0.250 319 G HA3 -0.265 3.695 3.960 0.000 0.000 0.250 319 G C 0.669 175.603 174.900 0.058 0.000 1.269 319 G CA 0.103 45.266 45.100 0.104 0.000 0.919 319 G HN 0.704 nan 8.290 nan 0.000 0.574 320 T N 0.765 115.343 114.554 0.041 0.000 2.937 320 T HA 0.038 4.389 4.350 0.000 0.000 0.260 320 T C 1.998 176.710 174.700 0.021 0.000 1.051 320 T CA 1.932 64.047 62.100 0.025 0.000 1.141 320 T CB -0.115 68.766 68.868 0.021 0.000 0.879 320 T HN 0.466 nan 8.240 nan 0.000 0.459 321 Q N 0.847 120.664 119.800 0.028 0.000 2.320 321 Q HA 0.319 4.659 4.340 0.000 0.000 0.201 321 Q C 1.253 177.268 176.000 0.024 0.000 0.910 321 Q CA -0.114 55.706 55.803 0.030 0.000 0.946 321 Q CB -0.111 28.650 28.738 0.038 0.000 1.062 321 Q HN 0.511 nan 8.270 nan 0.000 0.503 322 G N 0.840 109.645 108.800 0.008 0.000 2.546 322 G HA2 0.529 4.489 3.960 0.000 0.000 0.239 322 G HA3 0.529 4.489 3.960 0.000 0.000 0.239 322 G C -0.329 174.524 174.900 -0.079 0.000 1.476 322 G CA 0.531 45.607 45.100 -0.039 0.000 1.064 322 G HN 0.380 nan 8.290 nan 0.000 0.561 323 K N -1.467 118.837 120.400 -0.161 0.000 3.040 323 K HA 0.603 4.923 4.320 0.000 0.000 0.300 323 K C -3.301 173.134 176.600 -0.275 0.000 1.092 323 K CA -0.510 55.666 56.287 -0.184 0.000 0.831 323 K CB 0.499 32.898 32.500 -0.167 0.000 1.469 323 K HN 0.640 nan 8.250 nan 0.000 0.365 324 P HA 0.668 nan 4.420 nan 0.000 0.283 324 P C -0.434 176.694 177.300 -0.287 0.000 1.278 324 P CA -0.115 62.805 63.100 -0.300 0.000 0.834 324 P CB 1.539 33.078 31.700 -0.268 0.000 1.150 325 A N 1.389 124.017 122.820 -0.321 0.000 2.477 325 A HA 0.449 4.769 4.320 0.000 0.000 0.246 325 A C 0.134 177.667 177.584 -0.085 0.000 1.078 325 A CA 0.036 51.958 52.037 -0.192 0.000 0.770 325 A CB -0.878 18.000 19.000 -0.204 0.000 1.011 325 A HN 0.430 nan 8.150 nan 0.000 0.494 326 I N 1.492 122.136 120.570 0.123 0.000 2.533 326 I HA 0.544 4.715 4.170 0.000 0.000 0.290 326 I C 0.307 176.565 176.117 0.236 0.000 1.056 326 I CA -0.324 61.071 61.300 0.159 0.000 1.057 326 I CB 2.164 40.166 38.000 0.003 0.000 1.240 326 I HN 0.687 nan 8.210 nan 0.000 0.423 327 A N 4.174 127.102 122.820 0.180 0.000 2.317 327 A HA 0.406 4.726 4.320 0.000 0.000 0.327 327 A C 0.464 178.108 177.584 0.100 0.000 1.178 327 A CA -0.416 51.632 52.037 0.019 0.000 0.817 327 A CB 0.670 19.513 19.000 -0.262 0.000 1.189 327 A HN 0.901 nan 8.150 nan 0.000 0.489 328 H N 2.147 121.292 119.070 0.124 0.000 2.307 328 H HA -0.038 4.518 4.556 0.000 0.000 0.303 328 H C 1.939 177.327 175.328 0.100 0.000 1.073 328 H CA 2.975 59.102 56.048 0.133 0.000 1.338 328 H CB 0.293 30.204 29.762 0.248 0.000 1.389 328 H HN 1.282 nan 8.280 nan 0.000 0.503 329 R N 0.261 120.958 120.500 0.329 0.000 3.840 329 R HA -0.184 4.156 4.340 0.000 0.000 0.464 329 R C 0.527 177.014 176.300 0.311 0.000 0.986 329 R CA 1.800 58.049 56.100 0.249 0.000 1.305 329 R CB -2.961 27.389 30.300 0.082 0.000 1.950 329 R HN 0.529 nan 8.270 nan 0.000 0.526 330 D N -1.826 118.884 120.400 0.518 0.000 2.992 330 D HA 0.339 4.979 4.640 0.000 0.000 0.372 330 D C -0.781 175.632 176.300 0.189 0.000 1.374 330 D CA -0.524 53.688 54.000 0.353 0.000 0.769 330 D CB -0.400 40.555 40.800 0.257 0.000 1.215 330 D HN 0.451 nan 8.370 nan 0.000 0.473 331 F N 2.654 122.585 119.950 -0.032 0.000 2.472 331 F HA 0.314 4.841 4.527 0.000 0.000 0.364 331 F C 0.391 176.038 175.800 -0.256 0.000 1.090 331 F CA 0.285 58.110 58.000 -0.291 0.000 1.188 331 F CB 0.188 39.112 39.000 -0.127 0.000 1.105 331 F HN -0.014 nan 8.300 nan 0.000 0.536 332 K N 1.757 121.673 120.400 -0.806 0.000 2.615 332 K HA 0.322 4.642 4.320 0.000 0.000 0.291 332 K C 0.006 176.248 176.600 -0.596 0.000 1.017 332 K CA -0.264 55.517 56.287 -0.844 0.000 0.882 332 K CB 1.118 32.869 32.500 -1.249 0.000 1.522 332 K HN 0.361 nan 8.250 nan 0.000 0.412 333 S N 0.145 115.713 115.700 -0.221 0.000 2.419 333 S HA -0.109 4.361 4.470 0.000 0.000 0.233 333 S C 1.622 176.184 174.600 -0.063 0.000 1.016 333 S CA 0.617 58.785 58.200 -0.054 0.000 0.974 333 S CB -0.392 62.942 63.200 0.223 0.000 0.786 333 S HN 0.611 nan 8.310 nan 0.000 0.492 334 R N 1.284 121.716 120.500 -0.114 0.000 2.189 334 R HA 0.167 4.507 4.340 0.000 0.000 0.218 334 R C 0.552 176.740 176.300 -0.186 0.000 1.074 334 R CA 0.782 56.797 56.100 -0.143 0.000 0.991 334 R CB -0.160 30.012 30.300 -0.214 0.000 0.883 334 R HN 0.364 nan 8.270 nan 0.000 0.457 335 N N -0.135 118.409 118.700 -0.259 0.000 2.279 335 N HA 0.086 4.826 4.740 0.000 0.000 0.226 335 N C -1.122 174.241 175.510 -0.245 0.000 1.126 335 N CA 0.191 53.103 53.050 -0.231 0.000 0.846 335 N CB 1.299 39.658 38.487 -0.214 0.000 1.050 335 N HN -0.129 nan 8.380 nan 0.000 0.502 336 V N 1.545 121.319 119.914 -0.234 0.000 2.531 336 V HA 0.430 4.550 4.120 0.000 0.000 0.301 336 V C -0.015 176.029 176.094 -0.083 0.000 1.034 336 V CA -0.760 61.444 62.300 -0.159 0.000 0.865 336 V CB 2.268 33.970 31.823 -0.201 0.000 0.995 336 V HN -0.021 nan 8.190 nan 0.000 0.424 337 L N 4.446 125.640 121.223 -0.049 0.000 2.360 337 L HA 0.654 4.994 4.340 0.000 0.000 0.271 337 L C -0.422 176.456 176.870 0.013 0.000 1.057 337 L CA -0.733 54.086 54.840 -0.034 0.000 0.803 337 L CB 1.965 43.958 42.059 -0.110 0.000 1.207 337 L HN 0.360 nan 8.230 nan 0.000 0.445 338 V N 2.077 121.991 119.914 -0.002 0.000 2.357 338 V HA 0.321 4.441 4.120 0.000 0.000 0.284 338 V C 0.087 176.192 176.094 0.018 0.000 1.018 338 V CA -0.921 61.328 62.300 -0.086 0.000 0.841 338 V CB 1.228 32.800 31.823 -0.418 0.000 0.991 338 V HN 0.645 nan 8.190 nan 0.000 0.437 339 K N 2.249 122.641 120.400 -0.012 0.000 2.118 339 K HA 0.335 4.656 4.320 0.000 0.000 0.240 339 K C 1.350 177.870 176.600 -0.133 0.000 1.035 339 K CA -0.302 55.892 56.287 -0.154 0.000 0.899 339 K CB 0.478 32.855 32.500 -0.206 0.000 1.085 339 K HN 0.565 nan 8.250 nan 0.000 0.498 340 S N 1.205 116.771 115.700 -0.224 0.000 2.374 340 S HA -0.171 4.299 4.470 0.000 0.000 0.227 340 S C 1.143 175.709 174.600 -0.057 0.000 1.037 340 S CA 1.933 60.033 58.200 -0.165 0.000 1.024 340 S CB -0.476 62.622 63.200 -0.170 0.000 0.861 340 S HN 0.679 nan 8.310 nan 0.000 0.456 341 N N 1.531 120.190 118.700 -0.068 0.000 2.421 341 N HA 0.247 4.987 4.740 0.000 0.000 0.201 341 N C 0.706 176.203 175.510 -0.022 0.000 1.198 341 N CA 0.687 53.718 53.050 -0.032 0.000 0.838 341 N CB -0.956 37.510 38.487 -0.035 0.000 1.011 341 N HN 0.368 nan 8.380 nan 0.000 0.463 342 L N -3.336 117.866 121.223 -0.035 0.000 3.737 342 L HA -0.096 4.244 4.340 0.000 0.000 0.418 342 L C 0.555 177.380 176.870 -0.075 0.000 1.216 342 L CA 1.769 56.553 54.840 -0.094 0.000 0.915 342 L CB -3.160 38.868 42.059 -0.051 0.000 1.834 342 L HN 0.982 nan 8.230 nan 0.000 0.943 343 Q N -1.524 118.245 119.800 -0.051 0.000 2.301 343 Q HA 0.728 5.068 4.340 0.000 0.000 0.267 343 Q C 0.278 176.275 176.000 -0.006 0.000 1.035 343 Q CA 0.044 55.840 55.803 -0.013 0.000 0.856 343 Q CB 1.751 30.497 28.738 0.014 0.000 1.337 343 Q HN 1.678 nan 8.270 nan 0.000 0.450 344 C N 1.028 120.344 119.300 0.027 0.000 2.443 344 C HA 0.851 5.311 4.460 0.000 0.000 0.369 344 C C 0.809 175.863 174.990 0.107 0.000 1.241 344 C CA -0.386 58.662 59.018 0.051 0.000 2.413 344 C CB -0.117 27.661 27.740 0.064 0.000 2.451 344 C HN 1.144 nan 8.230 nan 0.000 0.595 345 C N 1.406 120.780 119.300 0.123 0.000 2.782 345 C HA 0.707 5.168 4.460 0.000 0.000 0.328 345 C C -0.728 174.333 174.990 0.118 0.000 1.145 345 C CA -0.919 58.192 59.018 0.154 0.000 1.358 345 C CB -0.712 27.159 27.740 0.219 0.000 1.841 345 C HN 0.820 nan 8.230 nan 0.000 0.477 346 I N 3.096 123.755 120.570 0.149 0.000 2.519 346 I HA 0.577 4.747 4.170 0.000 0.000 0.287 346 I C 0.844 177.055 176.117 0.156 0.000 1.047 346 I CA 0.353 61.740 61.300 0.146 0.000 1.381 346 I CB 1.190 39.336 38.000 0.243 0.000 1.417 346 I HN 1.043 nan 8.210 nan 0.000 0.540 347 A N 3.856 126.755 122.820 0.131 0.000 2.437 347 A HA 0.614 4.934 4.320 0.000 0.000 0.288 347 A C -0.560 177.155 177.584 0.218 0.000 1.201 347 A CA -0.397 51.727 52.037 0.146 0.000 0.795 347 A CB 1.212 20.236 19.000 0.040 0.000 1.359 347 A HN 0.771 nan 8.150 nan 0.000 0.435 348 D N -1.533 118.952 120.400 0.142 0.000 3.830 348 D HA -0.104 4.536 4.640 0.000 0.000 0.247 348 D C -0.652 175.595 176.300 -0.088 0.000 1.073 348 D CA 0.338 54.387 54.000 0.083 0.000 1.116 348 D CB -1.015 39.829 40.800 0.073 0.000 0.909 348 D HN 0.306 nan 8.370 nan 0.000 0.418 349 L N 1.998 123.140 121.223 -0.136 0.000 2.653 349 L HA 0.361 4.702 4.340 0.000 0.000 0.232 349 L C 2.501 179.236 176.870 -0.224 0.000 1.169 349 L CA 0.905 55.557 54.840 -0.314 0.000 0.951 349 L CB 0.133 41.949 42.059 -0.405 0.000 1.181 349 L HN 0.499 nan 8.230 nan 0.000 0.460 350 G N -0.641 108.105 108.800 -0.091 0.000 2.462 350 G HA2 -0.182 3.779 3.960 0.000 0.000 0.220 350 G HA3 -0.182 3.779 3.960 0.000 0.000 0.220 350 G C 1.318 176.199 174.900 -0.031 0.000 1.121 350 G CA 0.479 45.577 45.100 -0.004 0.000 0.758 350 G HN 0.391 nan 8.290 nan 0.000 0.559 351 L N 0.393 121.570 121.223 -0.078 0.000 2.857 351 L HA 0.429 4.770 4.340 0.000 0.000 0.249 351 L C 1.421 178.218 176.870 -0.122 0.000 1.172 351 L CA -0.585 54.217 54.840 -0.063 0.000 0.980 351 L CB 0.347 42.401 42.059 -0.007 0.000 1.299 351 L HN 0.209 nan 8.230 nan 0.000 0.535 352 A N 0.862 123.578 122.820 -0.173 0.000 2.466 352 A HA 0.404 4.724 4.320 0.000 0.000 0.238 352 A C -0.056 177.443 177.584 -0.143 0.000 1.074 352 A CA -0.009 51.927 52.037 -0.169 0.000 0.774 352 A CB 0.384 19.263 19.000 -0.201 0.000 1.015 352 A HN 0.108 nan 8.150 nan 0.000 0.498 353 V N 0.068 119.916 119.914 -0.111 0.000 2.735 353 V HA 0.815 4.935 4.120 0.000 0.000 0.310 353 V C -0.361 175.782 176.094 0.081 0.000 1.061 353 V CA -0.929 61.323 62.300 -0.079 0.000 0.913 353 V CB 1.559 33.237 31.823 -0.242 0.000 1.005 353 V HN 0.862 nan 8.190 nan 0.000 0.428 354 M N 4.111 123.713 119.600 0.003 0.000 2.602 354 M HA 0.630 5.110 4.480 0.000 0.000 0.312 354 M C -0.921 175.241 176.300 -0.229 0.000 1.181 354 M CA -0.442 54.797 55.300 -0.102 0.000 0.910 354 M CB 2.289 34.805 32.600 -0.139 0.000 1.723 354 M HN 1.031 nan 8.290 nan 0.000 0.459 355 H N 0.226 118.888 119.070 -0.680 0.000 2.974 355 H HA 0.530 5.086 4.556 0.000 0.000 0.366 355 H C -1.830 173.193 175.328 -0.508 0.000 1.155 355 H CA -0.401 55.221 56.048 -0.711 0.000 1.186 355 H CB 2.106 31.069 29.762 -1.332 0.000 1.799 355 H HN 0.705 nan 8.280 nan 0.000 0.541 356 S N 2.819 118.014 115.700 -0.842 0.000 2.482 356 S HA 0.097 4.567 4.470 0.000 0.000 0.303 356 S C -0.459 173.692 174.600 -0.748 0.000 1.091 356 S CA -0.686 57.144 58.200 -0.617 0.000 1.057 356 S CB 2.014 65.026 63.200 -0.313 0.000 1.031 356 S HN 0.637 nan 8.310 nan 0.000 0.485 357 Q N 1.314 120.901 119.800 -0.355 0.000 2.247 357 Q HA 0.407 4.747 4.340 0.000 0.000 0.288 357 Q C 0.798 176.746 176.000 -0.087 0.000 1.079 357 Q CA 1.214 56.939 55.803 -0.130 0.000 0.932 357 Q CB -0.152 28.674 28.738 0.147 0.000 1.133 357 Q HN 0.963 nan 8.270 nan 0.000 0.377 358 G N 1.585 110.339 108.800 -0.077 0.000 1.969 358 G HA2 0.351 4.311 3.960 0.000 0.000 0.055 358 G HA3 0.351 4.311 3.960 0.000 0.000 0.055 358 G C -0.691 174.206 174.900 -0.005 0.000 0.734 358 G CA -0.026 45.044 45.100 -0.049 0.000 1.109 358 G HN 1.072 nan 8.290 nan 0.000 0.348 359 S N -1.227 114.473 115.700 -0.001 0.000 2.611 359 S HA 0.732 5.202 4.470 0.000 0.000 0.268 359 S C -0.421 174.223 174.600 0.073 0.000 1.156 359 S CA 1.125 59.362 58.200 0.062 0.000 0.817 359 S CB 0.012 63.232 63.200 0.033 0.000 1.122 359 S HN 2.056 nan 8.310 nan 0.000 0.466 360 D N -0.298 120.155 120.400 0.088 0.000 2.488 360 D HA 0.533 5.173 4.640 0.000 0.000 0.238 360 D C 0.580 176.902 176.300 0.036 0.000 1.138 360 D CA 0.751 54.792 54.000 0.069 0.000 0.873 360 D CB -0.666 40.163 40.800 0.048 0.000 1.183 360 D HN 1.799 nan 8.370 nan 0.000 0.458 361 Y N -1.531 118.784 120.300 0.026 0.000 2.550 361 Y HA 0.481 5.031 4.550 0.000 0.000 0.343 361 Y C 1.009 176.945 175.900 0.061 0.000 1.245 361 Y CA -0.394 57.726 58.100 0.032 0.000 1.462 361 Y CB 0.003 38.471 38.460 0.013 0.000 1.340 361 Y HN 1.522 nan 8.280 nan 0.000 0.604 362 L N 3.021 124.280 121.223 0.060 0.000 2.277 362 L HA 0.521 4.861 4.340 0.000 0.000 0.284 362 L C -0.009 176.880 176.870 0.032 0.000 1.028 362 L CA -0.863 54.018 54.840 0.069 0.000 0.835 362 L CB 0.790 42.895 42.059 0.077 0.000 1.215 362 L HN 0.933 nan 8.230 nan 0.000 0.425 363 D N 3.046 123.444 120.400 -0.004 0.000 2.357 363 D HA 0.373 5.013 4.640 0.000 0.000 0.265 363 D C 0.773 177.051 176.300 -0.038 0.000 1.334 363 D CA 0.986 54.968 54.000 -0.029 0.000 0.984 363 D CB 1.186 41.949 40.800 -0.062 0.000 1.077 363 D HN 0.678 nan 8.370 nan 0.000 0.514 364 I N 1.553 122.104 120.570 -0.032 0.000 4.187 364 I HA 0.441 4.611 4.170 0.000 0.000 0.326 364 I C 1.376 177.458 176.117 -0.057 0.000 1.302 364 I CA 0.794 62.054 61.300 -0.067 0.000 1.196 364 I CB -0.732 37.242 38.000 -0.043 0.000 1.095 364 I HN 0.698 nan 8.210 nan 0.000 0.411 365 G N 0.929 109.716 108.800 -0.022 0.000 2.698 365 G HA2 -0.084 3.876 3.960 0.000 0.000 0.225 365 G HA3 -0.084 3.876 3.960 0.000 0.000 0.225 365 G C -0.475 174.438 174.900 0.022 0.000 1.345 365 G CA 0.105 45.207 45.100 0.004 0.000 0.871 365 G HN 0.974 nan 8.290 nan 0.000 0.540 366 N N 0.816 119.543 118.700 0.044 0.000 2.628 366 N HA 0.187 4.927 4.740 0.000 0.000 0.299 366 N C -0.689 174.845 175.510 0.041 0.000 1.834 366 N CA -0.487 52.585 53.050 0.037 0.000 0.871 366 N CB 0.685 39.191 38.487 0.033 0.000 1.377 366 N HN 0.524 nan 8.380 nan 0.000 0.493 367 N N 1.987 120.712 118.700 0.043 0.000 2.437 367 N HA 0.289 5.029 4.740 0.000 0.000 0.259 367 N C -1.212 174.327 175.510 0.048 0.000 0.983 367 N CA -1.507 51.576 53.050 0.054 0.000 0.937 367 N CB 1.803 40.327 38.487 0.061 0.000 1.122 367 N HN 0.035 nan 8.380 nan 0.000 0.499 368 P HA -0.132 nan 4.420 nan 0.000 0.219 368 P C 0.398 177.731 177.300 0.055 0.000 1.146 368 P CA 0.534 63.660 63.100 0.043 0.000 0.808 368 P CB 0.484 32.207 31.700 0.039 0.000 0.779 369 R N 1.332 121.875 120.500 0.073 0.000 2.756 369 R HA 0.195 4.535 4.340 0.000 0.000 0.264 369 R C -0.121 176.230 176.300 0.085 0.000 1.026 369 R CA 0.068 56.220 56.100 0.088 0.000 1.121 369 R CB 0.392 30.759 30.300 0.111 0.000 0.999 369 R HN 0.008 nan 8.270 nan 0.000 0.449 370 V N 0.369 120.343 119.914 0.099 0.000 3.155 370 V HA 0.717 4.837 4.120 0.000 0.000 0.313 370 V C 0.447 176.625 176.094 0.139 0.000 1.162 370 V CA -0.564 61.806 62.300 0.115 0.000 1.048 370 V CB 1.245 33.140 31.823 0.119 0.000 1.092 370 V HN 0.928 nan 8.190 nan 0.000 0.447 371 G N 0.453 109.351 108.800 0.162 0.000 2.630 371 G HA2 0.372 4.333 3.960 0.000 0.000 0.236 371 G HA3 0.372 4.333 3.960 0.000 0.000 0.236 371 G C 0.168 175.183 174.900 0.192 0.000 1.248 371 G CA 0.184 45.395 45.100 0.185 0.000 0.844 371 G HN 1.062 nan 8.290 nan 0.000 0.588 372 T N 1.667 116.335 114.554 0.191 0.000 2.829 372 T HA 0.041 4.391 4.350 0.000 0.000 0.293 372 T C 1.666 176.537 174.700 0.284 0.000 0.970 372 T CA 0.138 62.369 62.100 0.217 0.000 1.168 372 T CB 0.943 69.922 68.868 0.185 0.000 0.911 372 T HN 0.569 nan 8.240 nan 0.000 0.535 373 K N 2.837 123.376 120.400 0.232 0.000 2.063 373 K HA -0.175 4.146 4.320 0.000 0.000 0.208 373 K C 2.396 179.093 176.600 0.161 0.000 1.048 373 K CA 1.157 57.556 56.287 0.187 0.000 0.928 373 K CB -0.060 32.531 32.500 0.152 0.000 0.713 373 K HN 0.419 nan 8.250 nan 0.000 0.442 374 R N 0.121 120.749 120.500 0.212 0.000 2.211 374 R HA -0.171 4.169 4.340 0.000 0.000 0.240 374 R C 0.872 177.262 176.300 0.149 0.000 1.144 374 R CA 1.512 57.695 56.100 0.139 0.000 0.992 374 R CB 0.017 30.414 30.300 0.163 0.000 0.869 374 R HN 0.319 nan 8.270 nan 0.000 0.462 375 Y N -0.860 119.595 120.300 0.259 0.000 2.531 375 Y HA 0.263 4.814 4.550 0.000 0.000 0.249 375 Y C 0.175 176.315 175.900 0.400 0.000 1.168 375 Y CA -0.628 57.706 58.100 0.391 0.000 1.226 375 Y CB 0.517 39.184 38.460 0.345 0.000 1.177 375 Y HN -0.096 nan 8.280 nan 0.000 0.527 376 M N 1.099 120.899 119.600 0.332 0.000 2.219 376 M HA 0.280 4.760 4.480 0.000 0.000 0.353 376 M C 0.642 176.876 176.300 -0.110 0.000 1.304 376 M CA -0.217 55.167 55.300 0.142 0.000 1.115 376 M CB 0.588 33.216 32.600 0.046 0.000 1.664 376 M HN 0.215 nan 8.290 nan 0.000 0.459 377 A N 5.310 127.915 122.820 -0.358 0.000 2.386 377 A HA 0.300 4.621 4.320 0.000 0.000 0.246 377 A C -1.678 175.464 177.584 -0.736 0.000 1.089 377 A CA -1.234 50.139 52.037 -1.105 0.000 0.790 377 A CB -0.416 18.180 19.000 -0.674 0.000 1.042 377 A HN 0.610 nan 8.150 nan 0.000 0.497 378 P HA -0.214 nan 4.420 nan 0.000 0.215 378 P C 1.300 178.435 177.300 -0.275 0.000 1.157 378 P CA 1.753 64.576 63.100 -0.462 0.000 0.874 378 P CB -0.019 31.450 31.700 -0.384 0.000 0.790 379 E N -0.128 119.930 120.200 -0.237 0.000 2.265 379 E HA -0.103 4.247 4.350 0.000 0.000 0.196 379 E C 1.765 178.321 176.600 -0.073 0.000 0.996 379 E CA 1.235 57.562 56.400 -0.122 0.000 0.832 379 E CB -1.302 28.345 29.700 -0.087 0.000 0.756 379 E HN 0.122 nan 8.360 nan 0.000 0.491 380 V N 1.392 121.257 119.914 -0.082 0.000 2.488 380 V HA -0.138 3.982 4.120 0.000 0.000 0.246 380 V C 2.548 178.689 176.094 0.078 0.000 1.046 380 V CA 1.043 63.353 62.300 0.018 0.000 1.053 380 V CB -0.405 31.445 31.823 0.047 0.000 0.679 380 V HN 0.163 nan 8.190 nan 0.000 0.458 381 L N -0.116 121.071 121.223 -0.060 0.000 2.156 381 L HA -0.094 4.246 4.340 0.000 0.000 0.208 381 L C 2.204 179.086 176.870 0.020 0.000 1.095 381 L CA 1.148 55.894 54.840 -0.156 0.000 0.770 381 L CB -0.678 41.109 42.059 -0.453 0.000 0.914 381 L HN 0.329 nan 8.230 nan 0.000 0.439 382 D N 0.248 120.634 120.400 -0.024 0.000 2.219 382 D HA -0.155 4.485 4.640 0.000 0.000 0.205 382 D C 0.600 176.935 176.300 0.059 0.000 0.970 382 D CA 0.562 54.565 54.000 0.006 0.000 0.851 382 D CB -0.120 40.659 40.800 -0.035 0.000 0.943 382 D HN 0.350 nan 8.370 nan 0.000 0.488 383 E N -1.844 118.405 120.200 0.082 0.000 2.637 383 E HA -0.259 4.091 4.350 0.000 0.000 0.265 383 E C 0.901 177.515 176.600 0.024 0.000 1.073 383 E CA 0.710 57.150 56.400 0.066 0.000 0.778 383 E CB -2.122 27.619 29.700 0.068 0.000 1.362 383 E HN 0.554 nan 8.360 nan 0.000 0.413 384 Q N 0.287 120.089 119.800 0.004 0.000 2.282 384 Q HA 0.362 4.703 4.340 0.000 0.000 0.206 384 Q C 0.811 176.798 176.000 -0.021 0.000 0.878 384 Q CA 0.614 56.411 55.803 -0.011 0.000 0.944 384 Q CB 0.186 28.912 28.738 -0.021 0.000 1.100 384 Q HN 0.533 nan 8.270 nan 0.000 0.509 385 I N 1.962 122.517 120.570 -0.026 0.000 2.692 385 I HA 0.158 4.328 4.170 0.000 0.000 0.284 385 I C -0.066 176.012 176.117 -0.066 0.000 1.159 385 I CA -0.791 60.477 61.300 -0.054 0.000 1.423 385 I CB 0.962 38.918 38.000 -0.074 0.000 1.380 385 I HN 0.332 nan 8.210 nan 0.000 0.580 386 R N 5.171 125.619 120.500 -0.086 0.000 2.272 386 R HA 0.124 4.464 4.340 0.000 0.000 0.334 386 R C 0.744 176.952 176.300 -0.154 0.000 1.117 386 R CA -0.008 56.044 56.100 -0.081 0.000 0.966 386 R CB -0.351 29.921 30.300 -0.046 0.000 1.049 386 R HN 0.768 nan 8.270 nan 0.000 0.477 387 T N -2.088 112.419 114.554 -0.078 0.000 3.113 387 T HA -0.099 4.251 4.350 0.000 0.000 0.263 387 T C 0.514 175.272 174.700 0.097 0.000 1.143 387 T CA 0.666 62.764 62.100 -0.003 0.000 1.090 387 T CB -0.179 68.759 68.868 0.116 0.000 0.922 387 T HN 0.546 nan 8.240 nan 0.000 0.521 388 D N -0.177 120.242 120.400 0.032 0.000 2.463 388 D HA 0.252 4.892 4.640 0.000 0.000 0.224 388 D C -0.212 176.099 176.300 0.020 0.000 1.174 388 D CA -0.802 53.232 54.000 0.056 0.000 0.829 388 D CB -0.752 40.070 40.800 0.037 0.000 0.993 388 D HN 0.370 nan 8.370 nan 0.000 0.497 389 C N 0.303 119.584 119.300 -0.032 0.000 2.364 389 C HA 0.482 4.942 4.460 0.000 0.000 0.324 389 C C 1.054 175.989 174.990 -0.092 0.000 1.234 389 C CA -1.006 57.968 59.018 -0.074 0.000 1.417 389 C CB -0.743 26.940 27.740 -0.095 0.000 2.101 389 C HN 0.367 nan 8.230 nan 0.000 0.466 390 F N 3.880 123.702 119.950 -0.213 0.000 2.146 390 F HA 0.076 4.604 4.527 0.000 0.000 0.298 390 F C 2.044 177.672 175.800 -0.286 0.000 1.096 390 F CA 2.733 60.636 58.000 -0.161 0.000 1.275 390 F CB -0.327 38.470 39.000 -0.339 0.000 1.008 390 F HN 0.784 nan 8.300 nan 0.000 0.480 391 E N 0.090 119.995 120.200 -0.492 0.000 2.097 391 E HA -0.223 4.127 4.350 0.000 0.000 0.196 391 E C 2.179 178.043 176.600 -1.226 0.000 1.000 391 E CA 1.751 57.557 56.400 -0.990 0.000 0.804 391 E CB -1.415 27.676 29.700 -1.015 0.000 0.740 391 E HN 0.538 nan 8.360 nan 0.000 0.454 392 S N -0.035 115.259 115.700 -0.676 0.000 2.372 392 S HA -0.179 4.291 4.470 0.000 0.000 0.227 392 S C 2.015 176.418 174.600 -0.329 0.000 1.044 392 S CA 1.610 59.635 58.200 -0.292 0.000 1.050 392 S CB -0.551 62.445 63.200 -0.340 0.000 0.901 392 S HN 0.712 nan 8.310 nan 0.000 0.447 393 Y N 1.670 121.763 120.300 -0.344 0.000 2.224 393 Y HA -0.017 4.533 4.550 0.000 0.000 0.289 393 Y C 2.333 178.023 175.900 -0.351 0.000 1.146 393 Y CA 0.618 58.542 58.100 -0.292 0.000 1.182 393 Y CB -0.377 37.884 38.460 -0.332 0.000 0.983 393 Y HN 0.162 nan 8.280 nan 0.000 0.524 394 K N -0.994 119.074 120.400 -0.554 0.000 2.063 394 K HA -0.211 4.110 4.320 0.000 0.000 0.208 394 K C 1.797 178.332 176.600 -0.108 0.000 1.048 394 K CA 1.464 57.391 56.287 -0.600 0.000 0.928 394 K CB -0.383 31.539 32.500 -0.964 0.000 0.713 394 K HN 0.351 nan 8.250 nan 0.000 0.442 395 W N 0.984 122.247 121.300 -0.062 0.000 2.465 395 W HA -0.090 4.570 4.660 0.000 0.000 0.268 395 W C 2.325 178.917 176.519 0.122 0.000 1.242 395 W CA 1.571 58.937 57.345 0.036 0.000 1.248 395 W CB -1.085 28.378 29.460 0.005 0.000 1.118 395 W HN 0.255 nan 8.180 nan 0.000 0.587 396 T N -3.083 111.649 114.554 0.298 0.000 3.014 396 T HA -0.100 4.250 4.350 0.000 0.000 0.263 396 T C 1.294 176.213 174.700 0.365 0.000 1.078 396 T CA 1.300 63.582 62.100 0.303 0.000 1.135 396 T CB -0.240 68.764 68.868 0.227 0.000 0.895 396 T HN -0.196 nan 8.240 nan 0.000 0.480 397 D N 1.514 122.092 120.400 0.296 0.000 2.117 397 D HA -0.020 4.620 4.640 0.000 0.000 0.197 397 D C 2.083 178.510 176.300 0.212 0.000 0.987 397 D CA 0.687 54.846 54.000 0.265 0.000 0.829 397 D CB -0.200 40.767 40.800 0.280 0.000 0.961 397 D HN 0.311 nan 8.370 nan 0.000 0.460 398 I N 0.400 121.113 120.570 0.239 0.000 2.142 398 I HA -0.228 3.943 4.170 0.000 0.000 0.240 398 I C 2.421 178.701 176.117 0.272 0.000 1.078 398 I CA 0.778 62.183 61.300 0.175 0.000 1.343 398 I CB -1.288 36.832 38.000 0.201 0.000 1.046 398 I HN 0.316 nan 8.210 nan 0.000 0.405 399 W N 2.644 124.063 121.300 0.197 0.000 2.290 399 W HA -0.357 4.303 4.660 0.000 0.000 0.328 399 W C 2.595 179.311 176.519 0.329 0.000 1.272 399 W CA 2.953 60.454 57.345 0.259 0.000 1.262 399 W CB -0.519 29.131 29.460 0.315 0.000 1.151 399 W HN 0.188 nan 8.180 nan 0.000 0.473 400 A N 0.088 123.300 122.820 0.654 0.000 1.948 400 A HA -0.272 4.048 4.320 0.000 0.000 0.220 400 A C 1.963 179.860 177.584 0.522 0.000 1.177 400 A CA 1.873 54.305 52.037 0.659 0.000 0.636 400 A CB -1.606 17.822 19.000 0.714 0.000 0.815 400 A HN 0.480 nan 8.150 nan 0.000 0.449 401 F N 0.933 120.981 119.950 0.163 0.000 2.134 401 F HA -0.014 4.513 4.527 0.000 0.000 0.299 401 F C 2.356 178.144 175.800 -0.019 0.000 1.097 401 F CA 1.541 59.551 58.000 0.016 0.000 1.264 401 F CB -0.639 38.173 39.000 -0.312 0.000 1.001 401 F HN 0.228 nan 8.300 nan 0.000 0.479 402 G N 0.841 109.612 108.800 -0.049 0.000 2.469 402 G HA2 -0.273 3.687 3.960 0.000 0.000 0.219 402 G HA3 -0.273 3.687 3.960 0.000 0.000 0.219 402 G C 1.688 176.356 174.900 -0.388 0.000 1.150 402 G CA 1.358 46.135 45.100 -0.538 0.000 0.763 402 G HN 0.444 nan 8.290 nan 0.000 0.561 403 L N 0.184 121.410 121.223 0.005 0.000 2.083 403 L HA -0.064 4.276 4.340 0.000 0.000 0.209 403 L C 2.915 179.957 176.870 0.285 0.000 1.083 403 L CA 0.361 55.372 54.840 0.284 0.000 0.752 403 L CB -0.528 41.665 42.059 0.223 0.000 0.899 403 L HN 0.085 nan 8.230 nan 0.000 0.433 404 V N -0.087 119.955 119.914 0.213 0.000 2.515 404 V HA -0.230 3.890 4.120 0.000 0.000 0.250 404 V C 2.404 178.495 176.094 -0.003 0.000 1.058 404 V CA 1.334 63.721 62.300 0.146 0.000 1.064 404 V CB -0.309 31.574 31.823 0.100 0.000 0.675 404 V HN 0.341 nan 8.190 nan 0.000 0.461 405 L N -1.497 119.632 121.223 -0.157 0.000 2.017 405 L HA -0.217 4.123 4.340 0.000 0.000 0.208 405 L C 2.332 179.207 176.870 0.007 0.000 1.073 405 L CA 2.258 57.013 54.840 -0.142 0.000 0.745 405 L CB -0.559 41.387 42.059 -0.188 0.000 0.894 405 L HN 0.511 nan 8.230 nan 0.000 0.432 406 W N 1.593 122.847 121.300 -0.076 0.000 2.302 406 W HA -0.289 4.371 4.660 -0.000 0.000 0.320 406 W C 2.477 178.983 176.519 -0.021 0.000 1.241 406 W CA 2.229 59.577 57.345 0.005 0.000 1.264 406 W CB -0.162 29.376 29.460 0.130 0.000 1.154 406 W HN 0.127 nan 8.180 nan 0.000 0.483 407 E N -0.229 120.101 120.200 0.215 0.000 2.085 407 E HA -0.272 4.078 4.350 0.000 0.000 0.194 407 E C 2.106 178.666 176.600 -0.067 0.000 0.994 407 E CA 1.931 58.361 56.400 0.049 0.000 0.801 407 E CB -0.558 29.319 29.700 0.295 0.000 0.743 407 E HN 0.411 nan 8.360 nan 0.000 0.453 408 I N 1.050 121.603 120.570 -0.029 0.000 2.202 408 I HA -0.261 3.909 4.170 0.000 0.000 0.242 408 I C 2.611 178.656 176.117 -0.120 0.000 1.091 408 I CA 0.945 62.220 61.300 -0.042 0.000 1.368 408 I CB -0.370 37.615 38.000 -0.026 0.000 1.058 408 I HN 0.081 nan 8.210 nan 0.000 0.410 409 A N 0.899 123.615 122.820 -0.174 0.000 1.883 409 A HA -0.271 4.049 4.320 0.000 0.000 0.217 409 A C 2.429 179.835 177.584 -0.297 0.000 1.186 409 A CA 1.976 53.889 52.037 -0.206 0.000 0.624 409 A CB -0.750 18.132 19.000 -0.197 0.000 0.822 409 A HN 0.375 nan 8.150 nan 0.000 0.444 410 R N -1.067 119.127 120.500 -0.510 0.000 2.139 410 R HA -0.144 4.196 4.340 0.000 0.000 0.243 410 R C 1.844 177.942 176.300 -0.336 0.000 1.145 410 R CA 1.783 57.547 56.100 -0.561 0.000 0.976 410 R CB -0.129 29.611 30.300 -0.934 0.000 0.866 410 R HN 0.294 nan 8.270 nan 0.000 0.449 411 R N 0.080 120.431 120.500 -0.248 0.000 2.334 411 R HA 0.115 4.455 4.340 0.000 0.000 0.220 411 R C -0.738 175.487 176.300 -0.124 0.000 0.917 411 R CA 0.339 56.344 56.100 -0.159 0.000 1.073 411 R CB 0.402 30.644 30.300 -0.097 0.000 1.056 411 R HN 0.065 nan 8.270 nan 0.000 0.506 412 T N 0.616 115.094 114.554 -0.126 0.000 2.799 412 T HA 0.383 4.734 4.350 0.000 0.000 0.286 412 T C 0.289 174.939 174.700 -0.083 0.000 0.973 412 T CA -0.511 61.537 62.100 -0.087 0.000 1.035 412 T CB 1.512 70.334 68.868 -0.077 0.000 0.932 412 T HN 0.014 nan 8.240 nan 0.000 0.469 413 I N 3.538 124.070 120.570 -0.064 0.000 2.396 413 I HA 0.387 4.557 4.170 0.000 0.000 0.289 413 I C 0.037 176.129 176.117 -0.043 0.000 1.056 413 I CA -0.386 60.880 61.300 -0.056 0.000 1.365 413 I CB 0.821 38.791 38.000 -0.050 0.000 1.407 413 I HN 0.289 nan 8.210 nan 0.000 0.509 414 V N 7.044 126.931 119.914 -0.044 0.000 2.733 414 V HA 0.400 4.520 4.120 0.000 0.000 0.306 414 V C -0.252 175.825 176.094 -0.029 0.000 1.084 414 V CA -0.574 61.706 62.300 -0.033 0.000 0.905 414 V CB 1.714 33.518 31.823 -0.032 0.000 1.010 414 V HN 0.906 nan 8.190 nan 0.000 0.424 415 N N 4.362 123.048 118.700 -0.023 0.000 2.725 415 N HA -0.186 4.554 4.740 0.000 0.000 0.251 415 N C 1.002 176.498 175.510 -0.024 0.000 1.031 415 N CA 1.578 54.615 53.050 -0.020 0.000 0.720 415 N CB -1.308 37.168 38.487 -0.018 0.000 0.930 415 N HN 2.089 nan 8.380 nan 0.000 0.543 416 G N -1.672 107.112 108.800 -0.027 0.000 2.341 416 G HA2 -0.101 3.859 3.960 0.000 0.000 0.292 416 G HA3 -0.101 3.859 3.960 0.000 0.000 0.292 416 G C 0.306 175.184 174.900 -0.036 0.000 1.021 416 G CA 0.925 46.006 45.100 -0.031 0.000 0.905 416 G HN 1.402 nan 8.290 nan 0.000 0.508 417 I N -1.698 118.848 120.570 -0.041 0.000 2.521 417 I HA 0.825 4.995 4.170 0.000 0.000 0.277 417 I C -0.160 175.920 176.117 -0.061 0.000 1.054 417 I CA -0.786 60.486 61.300 -0.046 0.000 1.117 417 I CB 1.790 39.767 38.000 -0.039 0.000 1.217 417 I HN 0.986 nan 8.210 nan 0.000 0.469 418 V N 4.543 124.415 119.914 -0.070 0.000 2.733 418 V HA 0.691 4.811 4.120 0.000 0.000 0.306 418 V C -0.427 175.606 176.094 -0.100 0.000 1.084 418 V CA -0.449 61.796 62.300 -0.092 0.000 0.905 418 V CB 1.988 33.756 31.823 -0.092 0.000 1.010 418 V HN 0.875 nan 8.190 nan 0.000 0.424 419 E N 3.058 123.180 120.200 -0.131 0.000 2.319 419 E HA 0.365 4.715 4.350 0.000 0.000 0.268 419 E C 0.233 176.743 176.600 -0.151 0.000 1.050 419 E CA 0.584 56.898 56.400 -0.143 0.000 0.878 419 E CB 1.280 30.868 29.700 -0.188 0.000 1.066 419 E HN 0.980 nan 8.360 nan 0.000 0.406 420 D N 0.900 121.220 120.400 -0.134 0.000 2.382 420 D HA 0.052 4.692 4.640 0.000 0.000 0.240 420 D C -0.096 176.113 176.300 -0.152 0.000 1.146 420 D CA -0.132 53.802 54.000 -0.111 0.000 0.897 420 D CB 0.143 40.894 40.800 -0.081 0.000 1.197 420 D HN 0.409 nan 8.370 nan 0.000 0.432 421 Y N 0.430 120.606 120.300 -0.207 0.000 2.610 421 Y HA 0.412 4.962 4.550 0.000 0.000 0.332 421 Y C 0.770 176.538 175.900 -0.220 0.000 1.201 421 Y CA 0.940 58.902 58.100 -0.229 0.000 1.465 421 Y CB 0.091 38.407 38.460 -0.240 0.000 1.283 421 Y HN 0.841 nan 8.280 nan 0.000 0.563 422 R N 6.478 126.325 120.500 -1.088 0.000 2.725 422 R HA 0.630 4.970 4.340 0.000 0.000 0.277 422 R C -3.232 172.557 176.300 -0.850 0.000 0.987 422 R CA -1.770 53.822 56.100 -0.847 0.000 0.901 422 R CB 0.508 30.217 30.300 -0.983 0.000 1.207 422 R HN 0.595 nan 8.270 nan 0.000 0.463 423 P HA 0.360 nan 4.420 nan 0.000 0.276 423 P C -2.708 174.681 177.300 0.148 0.000 1.252 423 P CA -1.739 61.418 63.100 0.095 0.000 0.802 423 P CB 0.263 32.139 31.700 0.292 0.000 1.035 424 P HA 0.080 nan 4.420 nan 0.000 0.268 424 P C -0.299 176.853 177.300 -0.247 0.000 1.205 424 P CA 0.395 63.204 63.100 -0.485 0.000 0.771 424 P CB -0.340 31.053 31.700 -0.511 0.000 0.858 425 F N -0.162 119.553 119.950 -0.392 0.000 3.034 425 F HA -0.273 4.254 4.527 0.000 0.000 0.286 425 F C 1.338 177.035 175.800 -0.171 0.000 0.804 425 F CA 0.673 58.495 58.000 -0.297 0.000 1.161 425 F CB -3.037 35.815 39.000 -0.247 0.000 1.317 425 F HN 0.425 nan 8.300 nan 0.000 0.453 426 Y N 0.803 121.080 120.300 -0.038 0.000 2.298 426 Y HA -0.179 4.371 4.550 0.000 0.000 0.287 426 Y C 1.928 177.841 175.900 0.022 0.000 1.164 426 Y CA 1.559 59.670 58.100 0.020 0.000 1.229 426 Y CB -0.815 37.662 38.460 0.030 0.000 0.977 426 Y HN 0.423 nan 8.280 nan 0.000 0.538 427 D N 0.759 120.702 120.400 -0.762 0.000 2.340 427 D HA -0.033 4.607 4.640 0.000 0.000 0.220 427 D C 1.231 177.383 176.300 -0.248 0.000 1.039 427 D CA 1.085 54.734 54.000 -0.586 0.000 0.866 427 D CB -0.188 40.137 40.800 -0.791 0.000 0.913 427 D HN 0.519 nan 8.370 nan 0.000 0.523 428 V N -2.427 117.397 119.914 -0.151 0.000 3.411 428 V HA 0.292 4.412 4.120 0.000 0.000 0.287 428 V C 0.377 176.437 176.094 -0.057 0.000 1.543 428 V CA 0.147 62.395 62.300 -0.086 0.000 1.028 428 V CB 0.278 32.061 31.823 -0.066 0.000 0.840 428 V HN 0.114 nan 8.190 nan 0.000 0.435 429 V N -1.884 118.013 119.914 -0.029 0.000 3.007 429 V HA 0.843 4.963 4.120 0.000 0.000 0.311 429 V C -2.505 173.601 176.094 0.019 0.000 1.120 429 V CA -1.596 60.693 62.300 -0.019 0.000 0.980 429 V CB 1.736 33.533 31.823 -0.043 0.000 1.033 429 V HN 0.162 nan 8.190 nan 0.000 0.429 430 P HA 0.319 nan 4.420 nan 0.000 0.288 430 P C 0.542 177.882 177.300 0.066 0.000 1.291 430 P CA 0.589 63.715 63.100 0.043 0.000 0.766 430 P CB 0.519 32.239 31.700 0.033 0.000 1.242 431 N N -0.994 117.751 118.700 0.075 0.000 2.336 431 N HA -0.009 4.731 4.740 0.000 0.000 0.189 431 N C 0.110 175.675 175.510 0.091 0.000 1.113 431 N CA 0.201 53.309 53.050 0.097 0.000 0.858 431 N CB -0.336 38.212 38.487 0.102 0.000 0.970 431 N HN 0.318 nan 8.380 nan 0.000 0.471 432 D N 0.602 121.047 120.400 0.075 0.000 2.613 432 D HA 0.233 4.874 4.640 0.000 0.000 0.312 432 D C -2.710 173.631 176.300 0.069 0.000 1.202 432 D CA -1.610 52.436 54.000 0.077 0.000 0.825 432 D CB 1.108 41.948 40.800 0.067 0.000 1.113 432 D HN 0.258 nan 8.370 nan 0.000 0.502 433 P HA -0.068 nan 4.420 nan 0.000 0.257 433 P C 0.125 177.453 177.300 0.047 0.000 1.153 433 P CA 0.254 63.376 63.100 0.036 0.000 0.762 433 P CB 0.322 32.031 31.700 0.015 0.000 0.743 434 S N 2.875 118.598 115.700 0.039 0.000 2.565 434 S HA 0.123 4.593 4.470 0.000 0.000 0.276 434 S C 1.069 175.722 174.600 0.088 0.000 1.326 434 S CA -0.667 57.579 58.200 0.076 0.000 1.045 434 S CB 0.327 63.567 63.200 0.066 0.000 0.918 434 S HN 0.373 nan 8.310 nan 0.000 0.505 435 F N 3.026 122.976 119.950 0.001 0.000 2.063 435 F HA -0.291 4.236 4.527 0.000 0.000 0.297 435 F C 2.582 178.364 175.800 -0.030 0.000 1.099 435 F CA 2.654 60.648 58.000 -0.009 0.000 1.220 435 F CB -0.344 38.655 39.000 -0.001 0.000 0.972 435 F HN 0.870 nan 8.300 nan 0.000 0.487 436 E N -0.342 119.950 120.200 0.153 0.000 2.110 436 E HA -0.223 4.127 4.350 0.000 0.000 0.193 436 E C 1.730 178.287 176.600 -0.073 0.000 0.988 436 E CA 1.506 57.934 56.400 0.046 0.000 0.804 436 E CB -0.974 28.780 29.700 0.091 0.000 0.745 436 E HN 0.465 nan 8.360 nan 0.000 0.458 437 D N 0.860 121.221 120.400 -0.065 0.000 2.104 437 D HA -0.136 4.504 4.640 0.000 0.000 0.194 437 D C 2.016 178.204 176.300 -0.187 0.000 0.994 437 D CA 1.305 55.246 54.000 -0.098 0.000 0.830 437 D CB -0.117 40.644 40.800 -0.065 0.000 0.959 437 D HN 0.185 nan 8.370 nan 0.000 0.452 438 M N 0.481 119.929 119.600 -0.254 0.000 2.156 438 M HA -0.066 4.414 4.480 0.000 0.000 0.264 438 M C 2.107 178.171 176.300 -0.393 0.000 1.067 438 M CA 0.876 55.956 55.300 -0.367 0.000 1.131 438 M CB -0.883 31.491 32.600 -0.377 0.000 1.368 438 M HN -0.027 nan 8.290 nan 0.000 0.416 439 K N 0.763 120.897 120.400 -0.443 0.000 2.059 439 K HA -0.252 4.068 4.320 0.000 0.000 0.212 439 K C 2.142 178.605 176.600 -0.228 0.000 1.050 439 K CA 1.932 57.997 56.287 -0.370 0.000 0.927 439 K CB -0.100 32.204 32.500 -0.326 0.000 0.714 439 K HN 0.223 nan 8.250 nan 0.000 0.447 440 K N 0.200 120.491 120.400 -0.183 0.000 2.026 440 K HA -0.116 4.204 4.320 0.000 0.000 0.208 440 K C 1.911 178.426 176.600 -0.142 0.000 1.048 440 K CA 1.461 57.670 56.287 -0.130 0.000 0.929 440 K CB 0.020 32.461 32.500 -0.098 0.000 0.713 440 K HN 0.007 nan 8.250 nan 0.000 0.439 441 V N 0.635 120.434 119.914 -0.191 0.000 2.323 441 V HA -0.181 3.939 4.120 0.000 0.000 0.244 441 V C 2.259 178.234 176.094 -0.199 0.000 1.041 441 V CA 1.436 63.616 62.300 -0.200 0.000 1.025 441 V CB 0.132 31.780 31.823 -0.290 0.000 0.656 441 V HN 0.189 nan 8.190 nan 0.000 0.451 442 V N -1.579 118.175 119.914 -0.267 0.000 2.535 442 V HA -0.136 3.984 4.120 0.000 0.000 0.246 442 V C 2.199 178.214 176.094 -0.132 0.000 1.045 442 V CA 1.791 63.974 62.300 -0.195 0.000 1.058 442 V CB -0.019 31.641 31.823 -0.273 0.000 0.689 442 V HN 0.614 nan 8.190 nan 0.000 0.461 443 C N -1.443 117.764 119.300 -0.156 0.000 2.480 443 C HA 0.139 4.599 4.460 0.000 0.000 0.304 443 C C 2.625 177.566 174.990 -0.082 0.000 1.399 443 C CA 0.129 59.075 59.018 -0.119 0.000 1.900 443 C CB -0.089 27.570 27.740 -0.134 0.000 2.194 443 C HN 0.339 nan 8.230 nan 0.000 0.550 444 V N 1.879 121.742 119.914 -0.085 0.000 2.270 444 V HA -0.163 3.957 4.120 0.000 0.000 0.245 444 V C 1.791 177.854 176.094 -0.052 0.000 1.043 444 V CA 2.279 64.543 62.300 -0.061 0.000 1.014 444 V CB -0.660 31.128 31.823 -0.059 0.000 0.645 444 V HN 0.463 nan 8.190 nan 0.000 0.447 445 D N -1.106 119.258 120.400 -0.060 0.000 2.347 445 D HA 0.026 4.666 4.640 0.000 0.000 0.213 445 D C 1.348 177.628 176.300 -0.034 0.000 0.985 445 D CA 0.304 54.275 54.000 -0.047 0.000 0.879 445 D CB -0.137 40.629 40.800 -0.056 0.000 0.919 445 D HN 0.383 nan 8.370 nan 0.000 0.526 446 Q N 0.157 119.938 119.800 -0.032 0.000 2.475 446 Q HA -0.235 4.105 4.340 0.000 0.000 0.280 446 Q C -0.616 175.393 176.000 0.015 0.000 1.234 446 Q CA 0.465 56.267 55.803 -0.001 0.000 0.873 446 Q CB -1.776 26.965 28.738 0.006 0.000 1.256 446 Q HN 0.372 nan 8.270 nan 0.000 0.475 447 Q N -0.144 119.661 119.800 0.008 0.000 2.299 447 Q HA 0.568 4.908 4.340 0.000 0.000 0.246 447 Q C -0.118 175.912 176.000 0.051 0.000 0.935 447 Q CA 0.556 56.368 55.803 0.015 0.000 0.887 447 Q CB 1.133 29.885 28.738 0.023 0.000 1.223 447 Q HN 0.427 nan 8.270 nan 0.000 0.439 448 T N -0.562 113.896 114.554 -0.160 0.000 2.906 448 T HA 0.570 4.920 4.350 0.000 0.000 0.295 448 T C -2.657 171.532 174.700 -0.851 0.000 1.061 448 T CA -2.203 59.536 62.100 -0.601 0.000 1.000 448 T CB 1.316 69.735 68.868 -0.748 0.000 1.103 448 T HN 0.277 nan 8.240 nan 0.000 0.486 449 P HA 0.159 nan 4.420 nan 0.000 0.264 449 P C -0.118 176.796 177.300 -0.643 0.000 1.183 449 P CA -0.040 62.281 63.100 -1.299 0.000 0.763 449 P CB -0.063 30.400 31.700 -2.062 0.000 0.807 450 T N 4.383 118.765 114.554 -0.286 0.000 2.784 450 T HA 0.163 4.513 4.350 0.000 0.000 0.291 450 T C 0.741 175.595 174.700 0.257 0.000 0.942 450 T CA -0.124 61.974 62.100 -0.003 0.000 1.161 450 T CB -0.401 68.493 68.868 0.044 0.000 0.885 450 T HN 0.198 nan 8.240 nan 0.000 0.534 451 I N 5.517 126.215 120.570 0.213 0.000 2.505 451 I HA 0.152 4.322 4.170 0.000 0.000 0.287 451 I C -1.798 174.415 176.117 0.160 0.000 1.104 451 I CA -2.145 59.320 61.300 0.275 0.000 1.387 451 I CB -0.260 37.871 38.000 0.218 0.000 1.404 451 I HN 0.305 nan 8.210 nan 0.000 0.528 452 P HA -0.031 nan 4.420 nan 0.000 0.259 452 P C 0.682 177.996 177.300 0.023 0.000 1.163 452 P CA 0.474 63.591 63.100 0.028 0.000 0.760 452 P CB 0.239 31.898 31.700 -0.069 0.000 0.762 453 N N 2.958 121.671 118.700 0.022 0.000 2.421 453 N HA -0.075 4.665 4.740 0.000 0.000 0.201 453 N C 1.457 176.969 175.510 0.003 0.000 1.198 453 N CA 0.269 53.329 53.050 0.018 0.000 0.838 453 N CB -0.535 37.964 38.487 0.019 0.000 1.011 453 N HN 0.484 nan 8.380 nan 0.000 0.463 454 R N -0.428 120.067 120.500 -0.009 0.000 2.206 454 R HA 0.247 4.587 4.340 0.000 0.000 0.198 454 R C 1.029 177.316 176.300 -0.021 0.000 0.986 454 R CA 0.072 56.160 56.100 -0.020 0.000 1.029 454 R CB 0.007 30.286 30.300 -0.035 0.000 0.966 454 R HN 0.397 nan 8.270 nan 0.000 0.487 455 L N 0.752 121.963 121.223 -0.021 0.000 2.418 455 L HA 0.149 4.489 4.340 0.000 0.000 0.218 455 L C 2.458 179.323 176.870 -0.007 0.000 1.125 455 L CA 0.757 55.586 54.840 -0.019 0.000 0.835 455 L CB -0.421 41.624 42.059 -0.024 0.000 0.953 455 L HN 0.263 nan 8.230 nan 0.000 0.454 456 A N 0.776 123.595 122.820 -0.000 0.000 1.940 456 A HA -0.145 4.175 4.320 0.000 0.000 0.219 456 A C 2.304 179.888 177.584 0.000 0.000 1.176 456 A CA 1.763 53.802 52.037 0.004 0.000 0.631 456 A CB -0.357 18.648 19.000 0.009 0.000 0.814 456 A HN 0.380 nan 8.150 nan 0.000 0.446 457 A N -1.417 121.401 122.820 -0.003 0.000 2.251 457 A HA 0.313 4.633 4.320 0.000 0.000 0.209 457 A C 0.133 177.713 177.584 -0.007 0.000 1.187 457 A CA 0.462 52.496 52.037 -0.005 0.000 0.823 457 A CB -0.247 18.750 19.000 -0.006 0.000 0.846 457 A HN 0.424 nan 8.150 nan 0.000 0.486 458 D N -1.287 119.108 120.400 -0.008 0.000 2.505 458 D HA 0.437 5.077 4.640 0.000 0.000 0.249 458 D C -1.851 174.445 176.300 -0.006 0.000 1.082 458 D CA -1.550 52.445 54.000 -0.008 0.000 0.839 458 D CB 2.404 43.197 40.800 -0.012 0.000 1.317 458 D HN -0.083 nan 8.370 nan 0.000 0.497 459 P HA 0.052 nan 4.420 nan 0.000 0.226 459 P C 1.098 178.395 177.300 -0.006 0.000 1.161 459 P CA 0.303 63.400 63.100 -0.004 0.000 0.804 459 P CB 0.245 31.943 31.700 -0.003 0.000 0.829 460 V N -0.724 119.186 119.914 -0.007 0.000 3.541 460 V HA 0.237 4.357 4.120 0.000 0.000 0.267 460 V C 2.358 178.446 176.094 -0.010 0.000 1.213 460 V CA 1.755 64.049 62.300 -0.010 0.000 1.149 460 V CB -0.990 30.827 31.823 -0.011 0.000 0.822 460 V HN 0.070 nan 8.190 nan 0.000 0.462 461 L N -2.233 118.985 121.223 -0.009 0.000 2.638 461 L HA 0.662 5.002 4.340 0.000 0.000 0.232 461 L C 2.563 179.426 176.870 -0.011 0.000 1.099 461 L CA 1.860 56.693 54.840 -0.012 0.000 0.883 461 L CB -1.021 41.028 42.059 -0.017 0.000 1.136 461 L HN 0.597 nan 8.230 nan 0.000 0.492 462 S N 1.113 116.808 115.700 -0.008 0.000 2.369 462 S HA -0.144 4.326 4.470 0.000 0.000 0.225 462 S C 2.480 177.077 174.600 -0.005 0.000 1.043 462 S CA 2.597 60.794 58.200 -0.004 0.000 1.074 462 S CB -1.341 61.858 63.200 -0.002 0.000 0.962 462 S HN 1.170 nan 8.310 nan 0.000 0.433 463 G N 1.319 110.115 108.800 -0.007 0.000 2.624 463 G HA2 -0.260 3.700 3.960 0.000 0.000 0.221 463 G HA3 -0.260 3.700 3.960 0.000 0.000 0.221 463 G C 1.518 176.408 174.900 -0.016 0.000 1.169 463 G CA 1.353 46.447 45.100 -0.010 0.000 0.771 463 G HN 0.566 nan 8.290 nan 0.000 0.598 464 L N 0.655 121.869 121.223 -0.016 0.000 2.051 464 L HA -0.224 4.116 4.340 0.000 0.000 0.214 464 L C 3.446 180.297 176.870 -0.032 0.000 1.076 464 L CA 1.362 56.188 54.840 -0.023 0.000 0.758 464 L CB -0.676 41.369 42.059 -0.023 0.000 0.890 464 L HN 0.356 nan 8.230 nan 0.000 0.433 465 A N -0.397 122.415 122.820 -0.013 0.000 1.883 465 A HA -0.294 4.026 4.320 0.000 0.000 0.217 465 A C 2.238 179.816 177.584 -0.010 0.000 1.186 465 A CA 2.029 54.072 52.037 0.009 0.000 0.624 465 A CB -0.538 18.477 19.000 0.025 0.000 0.822 465 A HN 0.412 nan 8.150 nan 0.000 0.444 466 Q N -0.653 119.135 119.800 -0.021 0.000 2.079 466 Q HA -0.030 4.310 4.340 0.000 0.000 0.200 466 Q C 1.997 177.945 176.000 -0.087 0.000 0.974 466 Q CA 1.948 57.729 55.803 -0.036 0.000 0.840 466 Q CB -0.392 28.334 28.738 -0.020 0.000 0.898 466 Q HN 0.668 nan 8.270 nan 0.000 0.430 467 M N -1.048 118.501 119.600 -0.086 0.000 2.175 467 M HA -0.151 4.329 4.480 0.000 0.000 0.264 467 M C 2.105 178.272 176.300 -0.222 0.000 1.063 467 M CA 1.340 56.569 55.300 -0.118 0.000 1.119 467 M CB -0.126 32.436 32.600 -0.063 0.000 1.377 467 M HN 0.335 nan 8.290 nan 0.000 0.415 468 M N -0.431 119.015 119.600 -0.256 0.000 2.073 468 M HA -0.266 4.214 4.480 0.000 0.000 0.258 468 M C 2.130 178.076 176.300 -0.591 0.000 1.070 468 M CA 1.743 56.715 55.300 -0.546 0.000 1.103 468 M CB -0.354 32.048 32.600 -0.331 0.000 1.321 468 M HN 0.166 nan 8.290 nan 0.000 0.405 469 R N 0.183 120.555 120.500 -0.213 0.000 2.117 469 R HA -0.170 4.170 4.340 0.000 0.000 0.243 469 R C 1.536 177.587 176.300 -0.416 0.000 1.143 469 R CA 1.446 57.474 56.100 -0.121 0.000 0.968 469 R CB -0.826 29.424 30.300 -0.083 0.000 0.863 469 R HN 0.608 nan 8.270 nan 0.000 0.444 470 E N -0.357 119.577 120.200 -0.443 0.000 2.489 470 E HA -0.005 4.345 4.350 0.000 0.000 0.193 470 E C 1.464 177.863 176.600 -0.335 0.000 1.057 470 E CA 0.072 56.158 56.400 -0.523 0.000 0.866 470 E CB 0.137 29.660 29.700 -0.295 0.000 0.916 470 E HN 0.273 nan 8.360 nan 0.000 0.500 471 C N 0.030 119.106 119.300 -0.372 0.000 2.563 471 C HA 0.040 4.500 4.460 0.000 0.000 0.268 471 C C 1.298 176.196 174.990 -0.154 0.000 1.365 471 C CA -0.325 58.511 59.018 -0.302 0.000 1.754 471 C CB -0.553 26.876 27.740 -0.519 0.000 1.932 471 C HN 0.586 nan 8.230 nan 0.000 0.536 472 W N -0.724 120.500 121.300 -0.128 0.000 3.123 472 W HA 0.363 5.023 4.660 -0.000 0.000 0.383 472 W C 0.064 176.759 176.519 0.293 0.000 1.102 472 W CA -0.941 56.370 57.345 -0.056 0.000 1.865 472 W CB -0.908 28.363 29.460 -0.315 0.000 1.111 472 W HN 0.231 nan 8.180 nan 0.000 0.621 473 Y N 2.728 123.228 120.300 0.334 0.000 2.721 473 Y HA 0.006 4.556 4.550 0.000 0.000 0.329 473 Y C -0.901 175.138 175.900 0.233 0.000 1.211 473 Y CA -1.979 56.252 58.100 0.219 0.000 1.512 473 Y CB -0.366 38.151 38.460 0.094 0.000 1.249 473 Y HN -0.133 nan 8.280 nan 0.000 0.549 474 P HA -0.168 nan 4.420 nan 0.000 0.216 474 P C 0.260 177.591 177.300 0.052 0.000 1.150 474 P CA 1.366 64.567 63.100 0.168 0.000 0.837 474 P CB 0.245 32.002 31.700 0.094 0.000 0.786 475 N N -0.286 118.418 118.700 0.006 0.000 2.402 475 N HA 0.057 4.797 4.740 0.000 0.000 0.252 475 N C -1.714 173.705 175.510 -0.152 0.000 1.118 475 N CA -1.918 51.077 53.050 -0.092 0.000 0.945 475 N CB 0.322 38.731 38.487 -0.130 0.000 1.147 475 N HN -0.067 nan 8.380 nan 0.000 0.495 476 P HA -0.129 nan 4.420 nan 0.000 0.217 476 P C 0.884 177.537 177.300 -1.079 0.000 1.148 476 P CA 1.289 64.138 63.100 -0.418 0.000 0.828 476 P CB 0.199 31.723 31.700 -0.294 0.000 0.783 477 S N -1.141 113.868 115.700 -1.151 0.000 2.522 477 S HA 0.099 4.569 4.470 0.000 0.000 0.227 477 S C 1.905 176.234 174.600 -0.452 0.000 0.986 477 S CA 0.668 58.161 58.200 -1.177 0.000 0.929 477 S CB -0.921 61.824 63.200 -0.759 0.000 0.769 477 S HN 0.109 nan 8.310 nan 0.000 0.529 478 A N 1.387 124.048 122.820 -0.266 0.000 2.167 478 A HA 0.216 4.536 4.320 0.000 0.000 0.214 478 A C 1.202 178.854 177.584 0.112 0.000 1.151 478 A CA -0.142 51.881 52.037 -0.024 0.000 0.735 478 A CB -0.173 18.829 19.000 0.004 0.000 0.802 478 A HN 0.458 nan 8.150 nan 0.000 0.467 479 R N -0.458 120.046 120.500 0.007 0.000 2.582 479 R HA 0.468 4.808 4.340 0.000 0.000 0.271 479 R C -0.404 175.945 176.300 0.081 0.000 1.078 479 R CA -0.535 55.604 56.100 0.066 0.000 1.127 479 R CB 0.505 30.858 30.300 0.088 0.000 1.038 479 R HN 0.309 nan 8.270 nan 0.000 0.500 480 L N 1.351 122.598 121.223 0.040 0.000 2.483 480 L HA 0.048 4.389 4.340 0.000 0.000 0.275 480 L C 1.105 178.014 176.870 0.066 0.000 1.220 480 L CA 0.121 54.979 54.840 0.030 0.000 0.833 480 L CB 0.363 42.398 42.059 -0.040 0.000 1.102 480 L HN 0.774 nan 8.230 nan 0.000 0.490 481 T N -1.071 113.518 114.554 0.059 0.000 2.874 481 T HA 0.398 4.748 4.350 0.000 0.000 0.281 481 T C 1.029 175.677 174.700 -0.086 0.000 0.994 481 T CA -0.250 61.884 62.100 0.057 0.000 1.015 481 T CB 1.589 70.504 68.868 0.078 0.000 1.028 481 T HN 0.633 nan 8.240 nan 0.000 0.523 482 A N 0.718 123.446 122.820 -0.154 0.000 1.933 482 A HA 0.020 4.340 4.320 0.000 0.000 0.218 482 A C 2.138 179.576 177.584 -0.243 0.000 1.175 482 A CA 1.379 53.198 52.037 -0.364 0.000 0.628 482 A CB -1.031 17.644 19.000 -0.541 0.000 0.814 482 A HN 0.786 nan 8.150 nan 0.000 0.444 483 L N -0.401 120.749 121.223 -0.120 0.000 2.012 483 L HA -0.129 4.211 4.340 0.000 0.000 0.210 483 L C 2.367 179.200 176.870 -0.061 0.000 1.073 483 L CA 2.358 57.157 54.840 -0.067 0.000 0.748 483 L CB -0.698 41.352 42.059 -0.015 0.000 0.891 483 L HN 0.355 nan 8.230 nan 0.000 0.431 484 R N -0.195 120.273 120.500 -0.053 0.000 2.092 484 R HA -0.064 4.276 4.340 0.000 0.000 0.231 484 R C 2.155 178.417 176.300 -0.063 0.000 1.119 484 R CA 1.713 57.790 56.100 -0.039 0.000 0.970 484 R CB -0.674 29.616 30.300 -0.017 0.000 0.864 484 R HN 0.520 nan 8.270 nan 0.000 0.440 485 I N 0.500 120.998 120.570 -0.120 0.000 2.142 485 I HA -0.303 3.867 4.170 0.000 0.000 0.240 485 I C 2.444 178.505 176.117 -0.094 0.000 1.078 485 I CA 1.571 62.790 61.300 -0.136 0.000 1.343 485 I CB -0.456 37.364 38.000 -0.300 0.000 1.046 485 I HN 0.230 nan 8.210 nan 0.000 0.405 486 K N 1.761 122.089 120.400 -0.120 0.000 2.032 486 K HA -0.296 4.024 4.320 0.000 0.000 0.218 486 K C 2.126 178.712 176.600 -0.025 0.000 1.054 486 K CA 2.111 58.363 56.287 -0.058 0.000 0.941 486 K CB -0.141 32.324 32.500 -0.059 0.000 0.720 486 K HN 0.214 nan 8.250 nan 0.000 0.449 487 K N -0.266 120.118 120.400 -0.026 0.000 2.032 487 K HA -0.112 4.208 4.320 0.000 0.000 0.209 487 K C 2.248 178.842 176.600 -0.009 0.000 1.048 487 K CA 2.128 58.409 56.287 -0.011 0.000 0.927 487 K CB -0.268 32.227 32.500 -0.007 0.000 0.712 487 K HN 0.292 nan 8.250 nan 0.000 0.441 488 T N 2.053 116.599 114.554 -0.014 0.000 2.684 488 T HA -0.131 4.219 4.350 0.000 0.000 0.267 488 T C 1.779 176.476 174.700 -0.005 0.000 1.036 488 T CA 1.257 63.351 62.100 -0.010 0.000 1.148 488 T CB -0.262 68.598 68.868 -0.014 0.000 0.863 488 T HN 0.102 nan 8.240 nan 0.000 0.436 489 L N 0.730 121.953 121.223 0.000 0.000 2.450 489 L HA -0.071 4.269 4.340 0.000 0.000 0.224 489 L C 2.413 179.282 176.870 -0.002 0.000 1.149 489 L CA 1.158 56.002 54.840 0.007 0.000 0.816 489 L CB -0.542 41.534 42.059 0.029 0.000 0.932 489 L HN 0.279 nan 8.230 nan 0.000 0.449 490 Q N -0.948 118.850 119.800 -0.004 0.000 2.360 490 Q HA -0.000 4.340 4.340 0.000 0.000 0.202 490 Q C 1.775 177.768 176.000 -0.011 0.000 0.915 490 Q CA 0.214 56.013 55.803 -0.007 0.000 0.943 490 Q CB 0.380 29.117 28.738 -0.001 0.000 1.064 490 Q HN 0.386 nan 8.270 nan 0.000 0.511 491 K N -0.148 120.246 120.400 -0.010 0.000 2.276 491 K HA 0.146 4.467 4.320 0.000 0.000 0.198 491 K C 0.540 177.131 176.600 -0.016 0.000 1.052 491 K CA 0.170 56.451 56.287 -0.011 0.000 0.984 491 K CB 0.556 33.053 32.500 -0.006 0.000 0.836 491 K HN 0.080 nan 8.250 nan 0.000 0.490 492 I N 0.000 120.559 120.570 -0.018 0.000 2.984 492 I HA 0.000 4.170 4.170 0.000 0.000 0.288 492 I CA 0.000 61.287 61.300 -0.022 0.000 1.566 492 I CB 0.000 37.989 38.000 -0.018 0.000 1.214 492 I HN 0.000 nan 8.210 nan 0.000 0.494