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 3fc6_1_C DATA FIRST_RESID 225 DATA SEQUENCE SANEDMPVER ILEAELAVEP XXXXXXXXXX XXXXXXXXDP VTNICQAADK DATA SEQUENCE QLFTLVEWAK RIPHFSELPL DDQVILLRAG WNELLIASFS HRSIAVKDGI DATA SEQUENCE LLATGLHVHR NSAHSAGVGA IFDRVLTELV SKMRDMQMDK TELGCLRAIV DATA SEQUENCE LFNPDSKGLS NPAEVEALRE KVYASLEAYC KHKYPEQPGR FAKLLLRLPA DATA SEQUENCE LRSIGLKCLE XXXXXXXXXX XXXDTFLMEM LEA 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 225 S HA 0.000 nan 4.470 nan 0.000 0.327 225 S C 0.000 174.598 174.600 -0.003 0.000 1.055 225 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 225 S CB 0.000 63.195 63.200 -0.009 0.000 0.593 226 A N 1.970 124.787 122.820 -0.004 0.000 1.927 226 A HA -0.191 4.129 4.320 -0.000 0.000 0.220 226 A C 1.677 179.268 177.584 0.013 0.000 1.185 226 A CA 2.580 54.618 52.037 0.002 0.000 0.639 226 A CB -1.285 17.714 19.000 -0.001 0.000 0.820 226 A HN 0.667 nan 8.150 nan 0.000 0.451 227 N N -0.544 118.162 118.700 0.009 0.000 2.216 227 N HA -0.115 4.625 4.740 -0.000 0.000 0.183 227 N C 1.629 177.147 175.510 0.014 0.000 1.017 227 N CA 1.593 54.651 53.050 0.014 0.000 0.861 227 N CB -0.235 38.254 38.487 0.004 0.000 0.986 227 N HN 0.632 nan 8.380 nan 0.000 0.428 228 E N -0.422 119.783 120.200 0.010 0.000 2.150 228 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 228 E C 0.790 177.417 176.600 0.045 0.000 0.985 228 E CA 0.927 57.336 56.400 0.016 0.000 0.814 228 E CB 0.037 29.742 29.700 0.008 0.000 0.752 228 E HN 0.421 nan 8.360 nan 0.000 0.466 229 D N -0.412 120.015 120.400 0.044 0.000 2.269 229 D HA -0.033 4.607 4.640 -0.000 0.000 0.208 229 D C 0.264 176.654 176.300 0.149 0.000 0.963 229 D CA 0.803 54.845 54.000 0.070 0.000 0.864 229 D CB 0.385 41.186 40.800 0.002 0.000 0.936 229 D HN 0.068 nan 8.370 nan 0.000 0.505 230 M N -0.286 119.370 119.600 0.092 0.000 2.663 230 M HA 0.259 4.739 4.480 -0.000 0.000 0.252 230 M C -2.933 173.390 176.300 0.038 0.000 1.173 230 M CA -1.500 53.854 55.300 0.089 0.000 0.838 230 M CB 1.946 34.596 32.600 0.083 0.000 2.811 230 M HN -0.374 nan 8.290 nan 0.000 0.382 231 P HA 0.157 nan 4.420 nan 0.000 0.276 231 P C 1.143 178.426 177.300 -0.028 0.000 1.243 231 P CA -0.362 62.732 63.100 -0.011 0.000 0.768 231 P CB 0.797 32.481 31.700 -0.026 0.000 0.856 232 V N 1.284 121.178 119.914 -0.034 0.000 2.759 232 V HA -0.189 3.931 4.120 -0.000 0.000 0.256 232 V C 1.545 177.588 176.094 -0.086 0.000 1.080 232 V CA 1.490 63.736 62.300 -0.089 0.000 1.101 232 V CB -1.302 30.407 31.823 -0.189 0.000 0.698 232 V HN 0.254 nan 8.190 nan 0.000 0.477 233 E N 0.754 120.925 120.200 -0.048 0.000 2.077 233 E HA -0.116 4.234 4.350 -0.000 0.000 0.193 233 E C 2.450 179.025 176.600 -0.042 0.000 0.989 233 E CA 1.444 57.824 56.400 -0.033 0.000 0.800 233 E CB -0.303 29.386 29.700 -0.018 0.000 0.746 233 E HN 0.492 nan 8.360 nan 0.000 0.452 234 R N 0.164 120.632 120.500 -0.054 0.000 2.075 234 R HA -0.040 4.300 4.340 -0.000 0.000 0.232 234 R C 2.436 178.684 176.300 -0.086 0.000 1.126 234 R CA 0.968 57.025 56.100 -0.071 0.000 0.963 234 R CB -0.552 29.695 30.300 -0.089 0.000 0.858 234 R HN 0.289 nan 8.270 nan 0.000 0.435 235 I N 0.907 121.428 120.570 -0.081 0.000 2.179 235 I HA -0.298 3.872 4.170 -0.000 0.000 0.242 235 I C 2.438 178.536 176.117 -0.031 0.000 1.088 235 I CA 0.806 62.061 61.300 -0.074 0.000 1.357 235 I CB -0.334 37.638 38.000 -0.047 0.000 1.051 235 I HN 0.063 nan 8.210 nan 0.000 0.409 236 L N 0.949 122.147 121.223 -0.043 0.000 1.990 236 L HA -0.252 4.088 4.340 -0.000 0.000 0.213 236 L C 2.488 179.360 176.870 0.003 0.000 1.072 236 L CA 2.000 56.828 54.840 -0.021 0.000 0.755 236 L CB -0.849 41.193 42.059 -0.030 0.000 0.889 236 L HN 0.191 nan 8.230 nan 0.000 0.432 237 E N -0.039 120.153 120.200 -0.013 0.000 2.118 237 E HA -0.210 4.140 4.350 -0.000 0.000 0.195 237 E C 2.194 178.794 176.600 0.000 0.000 0.992 237 E CA 1.307 57.703 56.400 -0.007 0.000 0.804 237 E CB -0.593 29.094 29.700 -0.022 0.000 0.741 237 E HN 0.656 nan 8.360 nan 0.000 0.458 238 A N 1.822 124.623 122.820 -0.031 0.000 1.858 238 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 238 A C 2.073 179.780 177.584 0.206 0.000 1.190 238 A CA 1.417 53.431 52.037 -0.037 0.000 0.617 238 A CB -0.328 18.468 19.000 -0.340 0.000 0.827 238 A HN 0.083 nan 8.150 nan 0.000 0.443 239 E N 0.166 120.508 120.200 0.237 0.000 2.058 239 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 239 E C 2.084 178.741 176.600 0.095 0.000 0.997 239 E CA 1.242 57.755 56.400 0.189 0.000 0.801 239 E CB -0.534 29.216 29.700 0.083 0.000 0.746 239 E HN 0.682 nan 8.360 nan 0.000 0.450 240 L N 0.360 121.623 121.223 0.067 0.000 2.093 240 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 240 L C 2.509 179.413 176.870 0.057 0.000 1.085 240 L CA 0.968 55.838 54.840 0.050 0.000 0.755 240 L CB -0.535 41.547 42.059 0.039 0.000 0.904 240 L HN 0.055 nan 8.230 nan 0.000 0.435 241 A N -0.024 122.836 122.820 0.065 0.000 2.070 241 A HA -0.105 4.215 4.320 -0.000 0.000 0.220 241 A C 1.876 179.509 177.584 0.082 0.000 1.159 241 A CA 1.712 53.790 52.037 0.068 0.000 0.656 241 A CB -0.515 18.520 19.000 0.058 0.000 0.800 241 A HN 0.373 nan 8.150 nan 0.000 0.453 242 V N -2.924 117.038 119.914 0.080 0.000 3.319 242 V HA 0.251 4.371 4.120 -0.000 0.000 0.317 242 V C 0.102 176.202 176.094 0.009 0.000 1.411 242 V CA -0.542 61.783 62.300 0.042 0.000 1.112 242 V CB -0.744 31.087 31.823 0.013 0.000 1.031 242 V HN 0.413 nan 8.190 nan 0.000 0.448 243 E N 2.155 122.373 120.200 0.031 0.000 2.422 243 E HA 0.255 4.605 4.350 -0.000 0.000 0.260 243 E C -1.609 175.023 176.600 0.053 0.000 1.108 243 E CA -1.142 55.277 56.400 0.031 0.000 0.943 243 E CB -0.319 29.405 29.700 0.040 0.000 0.961 243 E HN 0.321 nan 8.360 nan 0.000 0.443 264 P HA -0.079 nan 4.420 nan 0.000 0.215 264 P C 1.741 179.018 177.300 -0.037 0.000 1.153 264 P CA 0.911 63.981 63.100 -0.050 0.000 0.853 264 P CB 0.273 31.915 31.700 -0.097 0.000 0.788 265 V N -0.562 119.333 119.914 -0.032 0.000 2.343 265 V HA -0.228 3.892 4.120 -0.000 0.000 0.247 265 V C 2.317 178.408 176.094 -0.004 0.000 1.051 265 V CA 2.497 64.790 62.300 -0.013 0.000 1.036 265 V CB -1.948 29.871 31.823 -0.007 0.000 0.654 265 V HN 0.179 nan 8.190 nan 0.000 0.451 266 T N 0.450 115.000 114.554 -0.005 0.000 2.746 266 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 266 T C 1.862 176.561 174.700 -0.002 0.000 1.039 266 T CA 1.631 63.731 62.100 0.000 0.000 1.142 266 T CB -0.376 68.492 68.868 -0.001 0.000 0.866 266 T HN 0.438 nan 8.240 nan 0.000 0.444 267 N N 1.089 119.784 118.700 -0.009 0.000 2.188 267 N HA 0.066 4.805 4.740 -0.000 0.000 0.184 267 N C 1.889 177.385 175.510 -0.024 0.000 1.018 267 N CA 0.779 53.822 53.050 -0.013 0.000 0.858 267 N CB -0.346 38.133 38.487 -0.014 0.000 0.989 267 N HN 0.393 nan 8.380 nan 0.000 0.426 268 I N 0.455 121.005 120.570 -0.033 0.000 2.286 268 I HA -0.277 3.893 4.170 -0.000 0.000 0.248 268 I C 2.069 178.175 176.117 -0.017 0.000 1.115 268 I CA 0.776 62.041 61.300 -0.057 0.000 1.392 268 I CB -0.197 37.769 38.000 -0.056 0.000 1.065 268 I HN 0.139 nan 8.210 nan 0.000 0.418 269 C N 0.153 119.460 119.300 0.011 0.000 2.440 269 C HA -0.134 4.326 4.460 -0.000 0.000 0.278 269 C C 2.805 177.814 174.990 0.030 0.000 1.295 269 C CA 0.639 59.679 59.018 0.038 0.000 1.738 269 C CB -1.023 26.741 27.740 0.039 0.000 1.987 269 C HN 0.514 nan 8.230 nan 0.000 0.492 270 Q N 0.729 120.539 119.800 0.015 0.000 2.167 270 Q HA -0.102 4.238 4.340 -0.000 0.000 0.202 270 Q C 2.470 178.482 176.000 0.021 0.000 0.970 270 Q CA 1.627 57.440 55.803 0.016 0.000 0.855 270 Q CB -0.276 28.468 28.738 0.010 0.000 0.911 270 Q HN 0.751 nan 8.270 nan 0.000 0.438 271 A N 1.142 123.967 122.820 0.009 0.000 1.898 271 A HA -0.103 4.216 4.320 -0.000 0.000 0.216 271 A C 2.310 179.915 177.584 0.035 0.000 1.181 271 A CA 1.485 53.527 52.037 0.008 0.000 0.620 271 A CB -0.798 18.180 19.000 -0.037 0.000 0.819 271 A HN 0.388 nan 8.150 nan 0.000 0.442 272 A N 0.086 122.937 122.820 0.052 0.000 1.883 272 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 272 A C 1.835 179.463 177.584 0.074 0.000 1.186 272 A CA 2.302 54.403 52.037 0.107 0.000 0.624 272 A CB -0.897 18.212 19.000 0.182 0.000 0.822 272 A HN 0.563 nan 8.150 nan 0.000 0.444 273 D N -0.660 119.768 120.400 0.047 0.000 2.133 273 D HA -0.221 4.419 4.640 -0.000 0.000 0.195 273 D C 1.970 178.307 176.300 0.062 0.000 0.997 273 D CA 1.815 55.829 54.000 0.024 0.000 0.840 273 D CB -0.116 40.692 40.800 0.014 0.000 0.947 273 D HN 0.531 nan 8.370 nan 0.000 0.452 274 K N -0.459 119.990 120.400 0.081 0.000 2.097 274 K HA -0.171 4.149 4.320 -0.000 0.000 0.206 274 K C 1.725 178.445 176.600 0.200 0.000 1.049 274 K CA 1.082 57.457 56.287 0.147 0.000 0.933 274 K CB 0.086 32.657 32.500 0.118 0.000 0.717 274 K HN 0.128 nan 8.250 nan 0.000 0.442 275 Q N 0.574 120.410 119.800 0.060 0.000 2.451 275 Q HA 0.033 4.373 4.340 -0.000 0.000 0.206 275 Q C 1.986 177.875 176.000 -0.184 0.000 0.947 275 Q CA 0.328 56.069 55.803 -0.103 0.000 0.937 275 Q CB 0.159 28.857 28.738 -0.067 0.000 1.025 275 Q HN 0.417 nan 8.270 nan 0.000 0.511 276 L N 0.238 121.438 121.223 -0.039 0.000 2.042 276 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 276 L C 2.239 179.076 176.870 -0.055 0.000 1.076 276 L CA 1.589 56.402 54.840 -0.045 0.000 0.749 276 L CB -0.788 41.243 42.059 -0.045 0.000 0.893 276 L HN 0.259 nan 8.230 nan 0.000 0.432 277 F N 0.443 120.393 119.950 -0.001 0.000 2.333 277 F HA -0.164 4.363 4.527 -0.000 0.000 0.300 277 F C 2.474 178.291 175.800 0.028 0.000 1.083 277 F CA 1.274 59.279 58.000 0.009 0.000 1.395 277 F CB -1.564 37.440 39.000 0.007 0.000 1.056 277 F HN 0.068 nan 8.300 nan 0.000 0.529 278 T N -1.376 112.554 114.554 -1.039 0.000 3.035 278 T HA -0.035 4.315 4.350 -0.000 0.000 0.268 278 T C 1.794 176.376 174.700 -0.198 0.000 1.109 278 T CA 1.176 62.840 62.100 -0.727 0.000 1.119 278 T CB -0.849 67.593 68.868 -0.710 0.000 0.900 278 T HN 0.507 nan 8.240 nan 0.000 0.503 279 L N 1.451 122.602 121.223 -0.120 0.000 2.027 279 L HA -0.038 4.302 4.340 -0.000 0.000 0.206 279 L C 3.041 179.958 176.870 0.079 0.000 1.074 279 L CA 1.428 56.274 54.840 0.011 0.000 0.745 279 L CB -0.712 41.358 42.059 0.019 0.000 0.898 279 L HN 0.311 nan 8.230 nan 0.000 0.433 280 V N -3.102 116.850 119.914 0.062 0.000 2.548 280 V HA -0.169 3.951 4.120 -0.000 0.000 0.249 280 V C 2.294 178.419 176.094 0.051 0.000 1.055 280 V CA 1.627 63.968 62.300 0.067 0.000 1.065 280 V CB -0.602 31.285 31.823 0.107 0.000 0.681 280 V HN 0.341 nan 8.190 nan 0.000 0.462 281 E N 0.291 120.538 120.200 0.079 0.000 2.072 281 E HA -0.210 4.140 4.350 -0.000 0.000 0.191 281 E C 1.763 178.397 176.600 0.057 0.000 0.985 281 E CA 1.908 58.358 56.400 0.082 0.000 0.801 281 E CB -0.570 29.207 29.700 0.128 0.000 0.750 281 E HN 0.788 nan 8.360 nan 0.000 0.452 282 W N 0.780 122.004 121.300 -0.127 0.000 2.379 282 W HA -0.074 4.586 4.660 -0.000 0.000 0.307 282 W C 2.157 178.539 176.519 -0.228 0.000 1.200 282 W CA 2.478 59.725 57.345 -0.162 0.000 1.297 282 W CB -0.694 28.654 29.460 -0.187 0.000 1.140 282 W HN 0.117 nan 8.180 nan 0.000 0.507 283 A N 1.391 123.984 122.820 -0.379 0.000 1.933 283 A HA -0.246 4.073 4.320 -0.000 0.000 0.218 283 A C 2.005 179.157 177.584 -0.720 0.000 1.175 283 A CA 2.255 53.684 52.037 -1.013 0.000 0.628 283 A CB -1.066 17.206 19.000 -1.213 0.000 0.814 283 A HN 0.553 nan 8.150 nan 0.000 0.444 284 K N -0.603 119.636 120.400 -0.268 0.000 2.283 284 K HA -0.080 4.240 4.320 -0.000 0.000 0.202 284 K C 1.588 178.128 176.600 -0.099 0.000 1.048 284 K CA 1.264 57.541 56.287 -0.017 0.000 0.948 284 K CB -0.169 32.356 32.500 0.041 0.000 0.742 284 K HN 0.387 nan 8.250 nan 0.000 0.458 285 R N 0.547 120.902 120.500 -0.242 0.000 2.300 285 R HA 0.190 4.530 4.340 -0.000 0.000 0.199 285 R C 0.072 176.187 176.300 -0.309 0.000 0.920 285 R CA -0.146 55.816 56.100 -0.229 0.000 1.046 285 R CB 0.184 30.365 30.300 -0.197 0.000 0.984 285 R HN 0.162 nan 8.270 nan 0.000 0.493 286 I N 3.716 124.004 120.570 -0.471 0.000 2.517 286 I HA 0.111 4.281 4.170 -0.000 0.000 0.285 286 I C -2.109 173.946 176.117 -0.104 0.000 1.106 286 I CA -3.102 57.967 61.300 -0.385 0.000 1.402 286 I CB 0.240 37.842 38.000 -0.663 0.000 1.399 286 I HN -0.320 nan 8.210 nan 0.000 0.535 287 P HA -0.057 nan 4.420 nan 0.000 0.259 287 P C 0.259 177.505 177.300 -0.090 0.000 1.163 287 P CA 0.866 63.828 63.100 -0.229 0.000 0.760 287 P CB 0.094 31.647 31.700 -0.245 0.000 0.762 288 H N -0.094 119.027 119.070 0.085 0.000 4.339 288 H HA -0.232 4.324 4.556 -0.000 0.000 0.128 288 H C 1.161 176.576 175.328 0.146 0.000 0.719 288 H CA 1.334 57.419 56.048 0.062 0.000 1.252 288 H CB -2.183 27.559 29.762 -0.034 0.000 0.741 288 H HN 0.473 nan 8.280 nan 0.000 0.528 289 F N 2.193 122.278 119.950 0.225 0.000 2.120 289 F HA -0.169 4.358 4.527 -0.000 0.000 0.300 289 F C 2.358 178.219 175.800 0.103 0.000 1.095 289 F CA 2.141 60.278 58.000 0.228 0.000 1.249 289 F CB -0.161 38.868 39.000 0.049 0.000 0.995 289 F HN 0.073 nan 8.300 nan 0.000 0.480 290 S N -0.293 115.486 115.700 0.132 0.000 2.474 290 S HA -0.141 4.329 4.470 -0.000 0.000 0.235 290 S C 1.582 176.153 174.600 -0.049 0.000 0.997 290 S CA 1.083 59.294 58.200 0.019 0.000 0.949 290 S CB -0.397 62.849 63.200 0.077 0.000 0.766 290 S HN 0.532 nan 8.310 nan 0.000 0.517 291 E N 0.414 120.602 120.200 -0.020 0.000 2.435 291 E HA 0.120 4.470 4.350 -0.000 0.000 0.195 291 E C -0.052 176.505 176.600 -0.071 0.000 1.029 291 E CA -0.019 56.368 56.400 -0.021 0.000 0.865 291 E CB 0.077 29.798 29.700 0.036 0.000 0.833 291 E HN 0.437 nan 8.360 nan 0.000 0.510 292 L N 2.067 123.205 121.223 -0.141 0.000 2.467 292 L HA 0.138 4.478 4.340 -0.000 0.000 0.270 292 L C -2.031 174.752 176.870 -0.146 0.000 1.205 292 L CA -2.046 52.697 54.840 -0.161 0.000 0.828 292 L CB -0.243 41.666 42.059 -0.250 0.000 1.101 292 L HN -0.212 nan 8.230 nan 0.000 0.479 293 P HA -0.054 nan 4.420 nan 0.000 0.264 293 P C 0.825 178.072 177.300 -0.089 0.000 1.179 293 P CA 0.168 63.224 63.100 -0.074 0.000 0.763 293 P CB 0.481 32.151 31.700 -0.050 0.000 0.806 294 L N 1.553 122.740 121.223 -0.060 0.000 2.043 294 L HA -0.242 4.098 4.340 -0.000 0.000 0.212 294 L C 1.632 178.484 176.870 -0.029 0.000 1.075 294 L CA 1.769 56.582 54.840 -0.045 0.000 0.752 294 L CB -0.593 41.456 42.059 -0.016 0.000 0.891 294 L HN 0.396 nan 8.230 nan 0.000 0.432 295 D N -0.186 120.203 120.400 -0.019 0.000 2.117 295 D HA -0.171 4.469 4.640 -0.000 0.000 0.197 295 D C 1.808 178.110 176.300 0.003 0.000 0.987 295 D CA 1.125 55.124 54.000 -0.001 0.000 0.829 295 D CB -0.221 40.580 40.800 0.001 0.000 0.961 295 D HN 0.279 nan 8.370 nan 0.000 0.460 296 D N 0.471 120.859 120.400 -0.020 0.000 2.117 296 D HA -0.118 4.522 4.640 -0.000 0.000 0.197 296 D C 2.109 178.403 176.300 -0.010 0.000 0.987 296 D CA 0.685 54.678 54.000 -0.012 0.000 0.829 296 D CB -0.257 40.523 40.800 -0.033 0.000 0.961 296 D HN 0.329 nan 8.370 nan 0.000 0.460 297 Q N 0.174 119.915 119.800 -0.097 0.000 2.061 297 Q HA -0.126 4.214 4.340 -0.000 0.000 0.204 297 Q C 2.371 178.471 176.000 0.167 0.000 0.984 297 Q CA 1.072 56.814 55.803 -0.102 0.000 0.846 297 Q CB -0.106 28.489 28.738 -0.237 0.000 0.902 297 Q HN 0.168 nan 8.270 nan 0.000 0.421 298 V N 0.988 120.964 119.914 0.103 0.000 2.295 298 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 298 V C 2.146 178.314 176.094 0.123 0.000 1.049 298 V CA 1.713 64.082 62.300 0.115 0.000 1.024 298 V CB -0.485 31.380 31.823 0.070 0.000 0.648 298 V HN 0.341 nan 8.190 nan 0.000 0.447 299 I N -0.523 120.108 120.570 0.101 0.000 2.226 299 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 299 I C 2.291 178.490 176.117 0.136 0.000 1.100 299 I CA 1.541 62.902 61.300 0.103 0.000 1.374 299 I CB -0.324 37.722 38.000 0.077 0.000 1.057 299 I HN 0.251 nan 8.210 nan 0.000 0.413 300 L N -0.110 121.217 121.223 0.173 0.000 2.056 300 L HA -0.203 4.137 4.340 -0.000 0.000 0.207 300 L C 2.508 179.497 176.870 0.198 0.000 1.078 300 L CA 1.308 56.270 54.840 0.203 0.000 0.749 300 L CB -0.523 41.716 42.059 0.300 0.000 0.901 300 L HN 0.272 nan 8.230 nan 0.000 0.433 301 L N -0.529 120.831 121.223 0.229 0.000 2.093 301 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 301 L C 2.830 179.838 176.870 0.229 0.000 1.085 301 L CA 1.049 56.009 54.840 0.201 0.000 0.755 301 L CB -0.428 41.746 42.059 0.192 0.000 0.904 301 L HN 0.246 nan 8.230 nan 0.000 0.435 302 R N 0.202 120.825 120.500 0.204 0.000 2.092 302 R HA -0.145 4.195 4.340 -0.000 0.000 0.231 302 R C 2.232 178.730 176.300 0.331 0.000 1.119 302 R CA 1.359 57.605 56.100 0.242 0.000 0.970 302 R CB -0.129 30.260 30.300 0.148 0.000 0.864 302 R HN 0.332 nan 8.270 nan 0.000 0.440 303 A N -0.575 122.366 122.820 0.202 0.000 1.970 303 A HA 0.061 4.380 4.320 -0.000 0.000 0.216 303 A C 2.004 179.622 177.584 0.057 0.000 1.170 303 A CA 1.269 53.383 52.037 0.128 0.000 0.645 303 A CB -0.274 18.781 19.000 0.092 0.000 0.816 303 A HN 0.522 nan 8.150 nan 0.000 0.447 304 G N -1.129 107.719 108.800 0.081 0.000 3.020 304 G HA2 0.035 3.994 3.960 -0.000 0.000 0.217 304 G HA3 0.035 3.994 3.960 -0.000 0.000 0.217 304 G C 1.304 176.159 174.900 -0.075 0.000 1.144 304 G CA 0.495 45.585 45.100 -0.016 0.000 0.760 304 G HN 0.750 nan 8.290 nan 0.000 0.548 305 W N 3.217 124.495 121.300 -0.038 0.000 2.318 305 W HA -0.243 4.417 4.660 -0.000 0.000 0.313 305 W C 1.612 178.085 176.519 -0.077 0.000 1.221 305 W CA 1.333 58.641 57.345 -0.061 0.000 1.266 305 W CB -0.992 28.450 29.460 -0.031 0.000 1.150 305 W HN 0.318 nan 8.180 nan 0.000 0.496 306 N N 1.322 119.323 118.700 -1.166 0.000 2.216 306 N HA -0.208 4.532 4.740 -0.000 0.000 0.183 306 N C 1.461 176.666 175.510 -0.508 0.000 1.017 306 N CA 1.734 54.112 53.050 -1.120 0.000 0.861 306 N CB -1.065 36.475 38.487 -1.579 0.000 0.986 306 N HN 0.419 nan 8.380 nan 0.000 0.428 307 E N 0.726 120.677 120.200 -0.416 0.000 2.107 307 E HA 0.031 4.381 4.350 -0.000 0.000 0.191 307 E C 2.212 178.640 176.600 -0.288 0.000 0.982 307 E CA 0.507 56.728 56.400 -0.299 0.000 0.809 307 E CB -0.038 29.524 29.700 -0.231 0.000 0.756 307 E HN 0.300 nan 8.360 nan 0.000 0.459 308 L N 0.317 121.374 121.223 -0.276 0.000 2.046 308 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 308 L C 2.235 178.907 176.870 -0.330 0.000 1.077 308 L CA 0.663 55.302 54.840 -0.336 0.000 0.747 308 L CB -0.281 41.573 42.059 -0.342 0.000 0.896 308 L HN 0.178 nan 8.230 nan 0.000 0.432 309 L N -0.531 120.561 121.223 -0.218 0.000 2.072 309 L HA -0.147 4.193 4.340 -0.000 0.000 0.205 309 L C 2.320 179.062 176.870 -0.213 0.000 1.079 309 L CA 1.644 56.409 54.840 -0.124 0.000 0.752 309 L CB -0.558 41.539 42.059 0.063 0.000 0.906 309 L HN 0.108 nan 8.230 nan 0.000 0.436 310 I N -0.706 119.669 120.570 -0.326 0.000 2.208 310 I HA -0.345 3.825 4.170 -0.000 0.000 0.245 310 I C 2.565 178.166 176.117 -0.860 0.000 1.097 310 I CA 1.291 62.155 61.300 -0.727 0.000 1.363 310 I CB -0.485 37.251 38.000 -0.440 0.000 1.051 310 I HN 0.235 nan 8.210 nan 0.000 0.413 311 A N -0.061 122.459 122.820 -0.500 0.000 1.908 311 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 311 A C 2.481 179.855 177.584 -0.351 0.000 1.181 311 A CA 2.282 54.083 52.037 -0.393 0.000 0.627 311 A CB -0.708 18.112 19.000 -0.301 0.000 0.818 311 A HN 0.400 nan 8.150 nan 0.000 0.445 312 S N -0.328 115.170 115.700 -0.336 0.000 2.355 312 S HA -0.105 4.365 4.470 -0.000 0.000 0.222 312 S C 1.670 176.213 174.600 -0.095 0.000 1.031 312 S CA 1.591 59.663 58.200 -0.214 0.000 0.993 312 S CB -0.583 62.486 63.200 -0.219 0.000 0.859 312 S HN 0.857 nan 8.310 nan 0.000 0.453 313 F N 2.124 122.019 119.950 -0.091 0.000 2.259 313 F HA 0.147 4.674 4.527 -0.000 0.000 0.298 313 F C 2.104 177.860 175.800 -0.074 0.000 1.088 313 F CA 0.636 58.591 58.000 -0.075 0.000 1.358 313 F CB -1.238 37.716 39.000 -0.076 0.000 1.040 313 F HN -0.007 nan 8.300 nan 0.000 0.505 314 S N 0.208 115.666 115.700 -0.403 0.000 2.353 314 S HA -0.270 4.200 4.470 -0.000 0.000 0.222 314 S C 2.084 176.646 174.600 -0.064 0.000 1.035 314 S CA 1.557 59.622 58.200 -0.224 0.000 1.025 314 S CB -0.945 62.028 63.200 -0.379 0.000 0.902 314 S HN 0.653 nan 8.310 nan 0.000 0.440 315 H N 1.359 120.344 119.070 -0.141 0.000 2.387 315 H HA 0.014 4.570 4.556 -0.000 0.000 0.299 315 H C 2.412 177.717 175.328 -0.038 0.000 1.090 315 H CA 1.516 57.513 56.048 -0.084 0.000 1.332 315 H CB -0.129 29.578 29.762 -0.092 0.000 1.386 315 H HN 0.242 nan 8.280 nan 0.000 0.516 316 R N 0.235 120.783 120.500 0.080 0.000 2.193 316 R HA -0.051 4.289 4.340 -0.000 0.000 0.229 316 R C 1.459 177.756 176.300 -0.005 0.000 1.110 316 R CA 1.231 57.361 56.100 0.050 0.000 0.988 316 R CB 0.124 30.467 30.300 0.072 0.000 0.871 316 R HN 0.125 nan 8.270 nan 0.000 0.458 317 S N 0.292 115.989 115.700 -0.005 0.000 2.605 317 S HA 0.136 4.606 4.470 -0.000 0.000 0.217 317 S C 1.419 175.994 174.600 -0.041 0.000 0.958 317 S CA -0.229 57.966 58.200 -0.008 0.000 0.919 317 S CB 0.126 63.348 63.200 0.036 0.000 0.780 317 S HN 0.288 nan 8.310 nan 0.000 0.507 318 I N 1.645 122.153 120.570 -0.103 0.000 2.315 318 I HA -0.292 3.878 4.170 -0.000 0.000 0.251 318 I C 2.557 178.638 176.117 -0.060 0.000 1.125 318 I CA 1.282 62.509 61.300 -0.122 0.000 1.392 318 I CB -0.250 37.612 38.000 -0.231 0.000 1.065 318 I HN 0.367 nan 8.210 nan 0.000 0.424 319 A N 0.143 122.946 122.820 -0.030 0.000 1.874 319 A HA 0.017 4.337 4.320 -0.000 0.000 0.214 319 A C 1.278 178.885 177.584 0.037 0.000 1.189 319 A CA 0.224 52.265 52.037 0.007 0.000 0.615 319 A CB -0.665 18.351 19.000 0.026 0.000 0.830 319 A HN 0.108 nan 8.150 nan 0.000 0.443 320 V N 1.284 121.237 119.914 0.064 0.000 2.752 320 V HA -0.035 4.085 4.120 -0.000 0.000 0.306 320 V C 0.574 176.713 176.094 0.075 0.000 1.099 320 V CA 0.543 62.911 62.300 0.113 0.000 1.240 320 V CB 0.057 31.968 31.823 0.148 0.000 0.887 320 V HN 0.504 nan 8.190 nan 0.000 0.499 321 K N 3.854 124.307 120.400 0.090 0.000 2.201 321 K HA 0.180 4.500 4.320 -0.000 0.000 0.278 321 K C 0.322 176.948 176.600 0.044 0.000 1.027 321 K CA -0.387 55.939 56.287 0.064 0.000 0.909 321 K CB 0.337 32.883 32.500 0.077 0.000 1.062 321 K HN 0.821 nan 8.250 nan 0.000 0.465 322 D N 2.077 122.472 120.400 -0.009 0.000 2.701 322 D HA -0.205 4.435 4.640 -0.000 0.000 0.235 322 D C -0.053 176.166 176.300 -0.135 0.000 1.155 322 D CA 1.493 55.432 54.000 -0.102 0.000 0.649 322 D CB -0.770 39.907 40.800 -0.205 0.000 1.050 322 D HN 0.829 nan 8.370 nan 0.000 0.425 323 G N -0.794 108.022 108.800 0.027 0.000 2.489 323 G HA2 0.604 4.564 3.960 -0.000 0.000 0.305 323 G HA3 0.604 4.564 3.960 -0.000 0.000 0.305 323 G C -0.952 174.012 174.900 0.107 0.000 1.311 323 G CA -0.403 44.799 45.100 0.170 0.000 0.813 323 G HN 0.292 nan 8.290 nan 0.000 0.480 324 I N -2.258 118.401 120.570 0.150 0.000 2.892 324 I HA 0.860 5.030 4.170 -0.000 0.000 0.306 324 I C -1.399 174.678 176.117 -0.067 0.000 1.078 324 I CA -1.374 59.941 61.300 0.025 0.000 1.032 324 I CB 2.329 40.299 38.000 -0.051 0.000 1.229 324 I HN 0.512 nan 8.210 nan 0.000 0.435 325 L N 5.301 126.445 121.223 -0.132 0.000 2.276 325 L HA 0.554 4.894 4.340 -0.000 0.000 0.286 325 L C -0.702 176.066 176.870 -0.169 0.000 1.024 325 L CA -0.400 54.272 54.840 -0.281 0.000 0.826 325 L CB 0.853 42.746 42.059 -0.277 0.000 1.211 325 L HN 0.601 nan 8.230 nan 0.000 0.422 326 L N 4.403 125.517 121.223 -0.182 0.000 2.453 326 L HA 0.381 4.721 4.340 -0.000 0.000 0.261 326 L C 1.678 178.508 176.870 -0.068 0.000 1.179 326 L CA -0.088 54.668 54.840 -0.140 0.000 0.813 326 L CB 0.621 42.605 42.059 -0.125 0.000 1.110 326 L HN 0.796 nan 8.230 nan 0.000 0.466 327 A N 0.414 123.216 122.820 -0.030 0.000 2.070 327 A HA -0.124 4.196 4.320 -0.000 0.000 0.220 327 A C 1.897 179.489 177.584 0.014 0.000 1.159 327 A CA 1.735 53.776 52.037 0.006 0.000 0.656 327 A CB -0.861 18.153 19.000 0.024 0.000 0.800 327 A HN 0.906 nan 8.150 nan 0.000 0.453 328 T N -4.462 110.094 114.554 0.003 0.000 3.148 328 T HA 0.385 4.735 4.350 -0.000 0.000 0.253 328 T C 1.468 176.177 174.700 0.015 0.000 1.134 328 T CA 1.047 63.157 62.100 0.015 0.000 1.051 328 T CB 0.033 68.908 68.868 0.012 0.000 0.959 328 T HN 1.566 nan 8.240 nan 0.000 0.525 329 G N 1.091 109.891 108.800 -0.001 0.000 2.241 329 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.244 329 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.244 329 G C 0.041 174.957 174.900 0.028 0.000 0.998 329 G CA -0.013 45.094 45.100 0.012 0.000 0.621 329 G HN 0.595 nan 8.290 nan 0.000 0.519 330 L N 1.771 123.005 121.223 0.019 0.000 2.483 330 L HA 0.292 4.632 4.340 -0.000 0.000 0.276 330 L C 0.858 177.736 176.870 0.012 0.000 1.213 330 L CA -0.208 54.667 54.840 0.058 0.000 0.843 330 L CB 0.334 42.410 42.059 0.028 0.000 1.107 330 L HN 0.238 nan 8.230 nan 0.000 0.487 331 H N 1.919 121.003 119.070 0.024 0.000 2.463 331 H HA 0.394 4.950 4.556 -0.000 0.000 0.332 331 H C -0.828 174.532 175.328 0.053 0.000 1.127 331 H CA -0.710 55.365 56.048 0.046 0.000 1.238 331 H CB 2.235 32.035 29.762 0.062 0.000 1.478 331 H HN 0.213 nan 8.280 nan 0.000 0.499 332 V N 4.071 124.091 119.914 0.175 0.000 2.407 332 V HA 0.057 4.177 4.120 -0.000 0.000 0.291 332 V C 0.229 176.451 176.094 0.214 0.000 1.018 332 V CA -0.737 61.645 62.300 0.138 0.000 0.842 332 V CB 1.439 33.320 31.823 0.097 0.000 0.996 332 V HN 0.724 nan 8.190 nan 0.000 0.426 333 H N 4.980 124.073 119.070 0.039 0.000 2.482 333 H HA 0.295 4.851 4.556 -0.000 0.000 0.344 333 H C 1.286 176.560 175.328 -0.090 0.000 1.151 333 H CA -0.337 55.750 56.048 0.065 0.000 1.300 333 H CB 1.641 31.427 29.762 0.040 0.000 1.494 333 H HN 0.755 nan 8.280 nan 0.000 0.542 334 R N 2.756 123.111 120.500 -0.242 0.000 2.152 334 R HA -0.126 4.214 4.340 -0.000 0.000 0.232 334 R C 0.863 177.215 176.300 0.086 0.000 1.117 334 R CA 1.505 57.558 56.100 -0.079 0.000 0.981 334 R CB -0.060 30.359 30.300 0.199 0.000 0.870 334 R HN 0.459 nan 8.270 nan 0.000 0.451 335 N N 0.868 119.766 118.700 0.331 0.000 2.084 335 N HA -0.173 4.567 4.740 -0.000 0.000 0.190 335 N C 1.785 177.342 175.510 0.078 0.000 1.030 335 N CA 1.827 55.007 53.050 0.216 0.000 0.849 335 N CB -0.474 38.122 38.487 0.182 0.000 1.012 335 N HN 0.330 nan 8.380 nan 0.000 0.423 336 S N 0.324 116.039 115.700 0.025 0.000 2.399 336 S HA 0.003 4.473 4.470 -0.000 0.000 0.231 336 S C 1.917 176.418 174.600 -0.165 0.000 1.022 336 S CA 1.154 59.318 58.200 -0.060 0.000 0.983 336 S CB -0.160 63.007 63.200 -0.054 0.000 0.803 336 S HN 0.386 nan 8.310 nan 0.000 0.480 337 A N 1.122 123.725 122.820 -0.362 0.000 1.898 337 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 337 A C 2.037 179.441 177.584 -0.301 0.000 1.181 337 A CA 1.349 53.061 52.037 -0.542 0.000 0.620 337 A CB -1.013 17.184 19.000 -1.339 0.000 0.819 337 A HN 0.728 nan 8.150 nan 0.000 0.442 338 H N 0.131 119.103 119.070 -0.162 0.000 2.326 338 H HA -0.071 4.485 4.556 -0.000 0.000 0.301 338 H C 2.551 177.848 175.328 -0.052 0.000 1.081 338 H CA 1.682 57.690 56.048 -0.067 0.000 1.334 338 H CB -0.224 29.521 29.762 -0.028 0.000 1.385 338 H HN 0.503 nan 8.280 nan 0.000 0.504 339 S N 0.760 116.498 115.700 0.062 0.000 2.402 339 S HA -0.170 4.300 4.470 -0.000 0.000 0.233 339 S C 2.220 176.815 174.600 -0.009 0.000 1.030 339 S CA 1.022 59.233 58.200 0.018 0.000 1.003 339 S CB -0.209 62.991 63.200 0.000 0.000 0.813 339 S HN 0.513 nan 8.310 nan 0.000 0.477 340 A N 0.154 122.948 122.820 -0.042 0.000 2.251 340 A HA 0.517 4.837 4.320 -0.000 0.000 0.209 340 A C 1.608 179.168 177.584 -0.040 0.000 1.187 340 A CA 0.682 52.691 52.037 -0.048 0.000 0.823 340 A CB -0.680 18.276 19.000 -0.073 0.000 0.846 340 A HN 0.985 nan 8.150 nan 0.000 0.486 341 G N -1.310 107.468 108.800 -0.037 0.000 2.136 341 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.242 341 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.242 341 G C 0.582 175.457 174.900 -0.042 0.000 0.989 341 G CA 0.696 45.782 45.100 -0.023 0.000 0.682 341 G HN 1.699 nan 8.290 nan 0.000 0.522 342 V N -2.691 117.170 119.914 -0.089 0.000 2.991 342 V HA 0.715 4.835 4.120 -0.000 0.000 0.355 342 V C 1.744 177.747 176.094 -0.151 0.000 1.384 342 V CA 0.991 63.247 62.300 -0.074 0.000 1.171 342 V CB 0.081 31.889 31.823 -0.025 0.000 1.190 342 V HN 0.823 nan 8.190 nan 0.000 0.540 343 G N 1.078 109.662 108.800 -0.360 0.000 2.432 343 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.219 343 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.219 343 G C 1.516 176.186 174.900 -0.384 0.000 1.135 343 G CA 1.304 45.822 45.100 -0.970 0.000 0.767 343 G HN 0.887 nan 8.290 nan 0.000 0.550 344 A N 0.770 123.524 122.820 -0.110 0.000 1.858 344 A HA 0.007 4.327 4.320 -0.000 0.000 0.216 344 A C 2.346 179.941 177.584 0.019 0.000 1.190 344 A CA 1.642 53.688 52.037 0.015 0.000 0.617 344 A CB -0.441 18.576 19.000 0.028 0.000 0.827 344 A HN 0.401 nan 8.150 nan 0.000 0.443 345 I N -1.797 118.783 120.570 0.016 0.000 2.315 345 I HA -0.133 4.037 4.170 -0.000 0.000 0.248 345 I C 2.069 178.216 176.117 0.049 0.000 1.117 345 I CA 1.083 62.399 61.300 0.027 0.000 1.404 345 I CB -0.449 37.568 38.000 0.030 0.000 1.071 345 I HN 0.376 nan 8.210 nan 0.000 0.419 346 F N 1.248 121.148 119.950 -0.084 0.000 2.102 346 F HA -0.248 4.279 4.527 -0.000 0.000 0.298 346 F C 2.202 177.979 175.800 -0.038 0.000 1.105 346 F CA 2.017 59.976 58.000 -0.068 0.000 1.239 346 F CB -0.322 38.600 39.000 -0.130 0.000 0.991 346 F HN 0.108 nan 8.300 nan 0.000 0.474 347 D N -0.192 120.293 120.400 0.142 0.000 2.144 347 D HA -0.178 4.462 4.640 -0.000 0.000 0.199 347 D C 2.307 178.606 176.300 -0.003 0.000 0.984 347 D CA 0.964 55.023 54.000 0.099 0.000 0.834 347 D CB -0.400 40.504 40.800 0.172 0.000 0.955 347 D HN 0.253 nan 8.370 nan 0.000 0.465 348 R N 0.371 120.865 120.500 -0.011 0.000 2.081 348 R HA -0.104 4.236 4.340 -0.000 0.000 0.235 348 R C 2.118 178.369 176.300 -0.081 0.000 1.131 348 R CA 0.837 56.915 56.100 -0.036 0.000 0.960 348 R CB -0.180 30.104 30.300 -0.026 0.000 0.856 348 R HN 0.017 nan 8.270 nan 0.000 0.436 349 V N 1.159 120.998 119.914 -0.126 0.000 2.295 349 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 349 V C 2.324 178.308 176.094 -0.185 0.000 1.049 349 V CA 1.695 63.892 62.300 -0.172 0.000 1.024 349 V CB -0.362 31.336 31.823 -0.209 0.000 0.648 349 V HN 0.348 nan 8.190 nan 0.000 0.447 350 L N 0.383 121.475 121.223 -0.217 0.000 2.012 350 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 350 L C 2.796 179.610 176.870 -0.094 0.000 1.073 350 L CA 2.343 57.087 54.840 -0.159 0.000 0.748 350 L CB -1.110 40.874 42.059 -0.124 0.000 0.891 350 L HN 0.610 nan 8.230 nan 0.000 0.431 351 T N -3.826 110.686 114.554 -0.069 0.000 2.894 351 T HA -0.059 4.291 4.350 -0.000 0.000 0.258 351 T C 1.697 176.363 174.700 -0.057 0.000 1.043 351 T CA 0.563 62.634 62.100 -0.048 0.000 1.141 351 T CB -0.056 68.796 68.868 -0.027 0.000 0.873 351 T HN 0.166 nan 8.240 nan 0.000 0.449 352 E N 0.897 121.056 120.200 -0.068 0.000 2.230 352 E HA 0.248 4.598 4.350 -0.000 0.000 0.192 352 E C 2.039 178.586 176.600 -0.087 0.000 0.987 352 E CA 0.491 56.847 56.400 -0.072 0.000 0.841 352 E CB 0.078 29.735 29.700 -0.072 0.000 0.783 352 E HN 0.547 nan 8.360 nan 0.000 0.481 353 L N -0.822 120.338 121.223 -0.106 0.000 2.783 353 L HA 0.078 4.417 4.340 -0.000 0.000 0.174 353 L C 2.298 179.103 176.870 -0.108 0.000 1.235 353 L CA 0.143 54.911 54.840 -0.121 0.000 0.862 353 L CB -0.626 41.329 42.059 -0.173 0.000 1.249 353 L HN -0.161 nan 8.230 nan 0.000 0.518 354 V N -0.005 119.839 119.914 -0.117 0.000 2.287 354 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 354 V C 2.615 178.659 176.094 -0.083 0.000 1.053 354 V CA 2.325 64.565 62.300 -0.100 0.000 1.027 354 V CB -0.686 31.081 31.823 -0.093 0.000 0.646 354 V HN 0.359 nan 8.190 nan 0.000 0.447 355 S N -0.699 114.958 115.700 -0.072 0.000 2.368 355 S HA -0.154 4.316 4.470 -0.000 0.000 0.225 355 S C 2.027 176.594 174.600 -0.054 0.000 1.030 355 S CA 1.124 59.291 58.200 -0.056 0.000 0.999 355 S CB -0.252 62.921 63.200 -0.045 0.000 0.844 355 S HN 0.485 nan 8.310 nan 0.000 0.459 356 K N 1.112 121.477 120.400 -0.058 0.000 2.097 356 K HA 0.130 4.450 4.320 -0.000 0.000 0.205 356 K C 2.010 178.580 176.600 -0.051 0.000 1.050 356 K CA 0.885 57.141 56.287 -0.053 0.000 0.938 356 K CB -0.442 32.024 32.500 -0.056 0.000 0.718 356 K HN 0.420 nan 8.250 nan 0.000 0.442 357 M N 0.159 119.726 119.600 -0.054 0.000 2.117 357 M HA -0.137 4.343 4.480 -0.000 0.000 0.262 357 M C 2.437 178.698 176.300 -0.066 0.000 1.065 357 M CA 1.490 56.765 55.300 -0.042 0.000 1.114 357 M CB -0.273 32.302 32.600 -0.043 0.000 1.361 357 M HN 0.073 nan 8.290 nan 0.000 0.408 358 R N 0.622 121.073 120.500 -0.080 0.000 2.073 358 R HA -0.173 4.167 4.340 -0.000 0.000 0.234 358 R C 1.469 177.740 176.300 -0.048 0.000 1.134 358 R CA 2.086 58.142 56.100 -0.073 0.000 0.952 358 R CB -0.250 30.012 30.300 -0.063 0.000 0.850 358 R HN 0.259 nan 8.270 nan 0.000 0.433 359 D N 0.870 121.244 120.400 -0.043 0.000 2.117 359 D HA -0.194 4.446 4.640 -0.000 0.000 0.197 359 D C 1.858 178.135 176.300 -0.039 0.000 0.987 359 D CA 1.932 55.910 54.000 -0.036 0.000 0.829 359 D CB -0.168 40.611 40.800 -0.035 0.000 0.961 359 D HN 0.511 nan 8.370 nan 0.000 0.460 360 M N -0.989 118.582 119.600 -0.048 0.000 2.561 360 M HA 0.163 4.643 4.480 -0.000 0.000 0.238 360 M C -0.361 175.898 176.300 -0.068 0.000 1.131 360 M CA 0.357 55.617 55.300 -0.067 0.000 1.046 360 M CB 0.155 32.708 32.600 -0.079 0.000 1.532 360 M HN -0.236 nan 8.290 nan 0.000 0.497 361 Q N 1.952 121.731 119.800 -0.034 0.000 2.452 361 Q HA -0.138 4.202 4.340 -0.000 0.000 0.318 361 Q C -0.236 175.784 176.000 0.034 0.000 1.386 361 Q CA 0.639 56.442 55.803 -0.001 0.000 0.872 361 Q CB -1.633 27.117 28.738 0.020 0.000 1.151 361 Q HN 0.797 nan 8.270 nan 0.000 0.417 362 M N 2.094 121.725 119.600 0.051 0.000 2.284 362 M HA -0.001 4.479 4.480 -0.000 0.000 0.351 362 M C 0.514 176.979 176.300 0.273 0.000 1.443 362 M CA 0.466 55.842 55.300 0.127 0.000 1.031 362 M CB 0.353 33.046 32.600 0.156 0.000 1.893 362 M HN 0.277 nan 8.290 nan 0.000 0.456 363 D N 4.444 124.990 120.400 0.245 0.000 2.423 363 D HA 0.193 4.833 4.640 -0.000 0.000 0.255 363 D C 0.260 176.630 176.300 0.118 0.000 1.174 363 D CA -0.346 53.810 54.000 0.261 0.000 1.008 363 D CB 0.687 41.677 40.800 0.317 0.000 1.101 363 D HN 0.608 nan 8.370 nan 0.000 0.516 364 K N -1.005 119.433 120.400 0.063 0.000 2.148 364 K HA -0.071 4.249 4.320 -0.000 0.000 0.204 364 K C 1.848 178.396 176.600 -0.087 0.000 1.050 364 K CA 1.250 57.479 56.287 -0.097 0.000 0.942 364 K CB -0.174 32.315 32.500 -0.019 0.000 0.724 364 K HN 0.454 nan 8.250 nan 0.000 0.446 365 T N 1.270 115.796 114.554 -0.046 0.000 2.777 365 T HA -0.119 4.231 4.350 -0.000 0.000 0.266 365 T C 1.510 176.124 174.700 -0.143 0.000 1.040 365 T CA 1.272 63.274 62.100 -0.162 0.000 1.141 365 T CB -0.096 68.527 68.868 -0.409 0.000 0.868 365 T HN 0.322 nan 8.240 nan 0.000 0.444 366 E N 0.742 120.925 120.200 -0.029 0.000 2.051 366 E HA -0.105 4.245 4.350 -0.000 0.000 0.192 366 E C 2.173 178.769 176.600 -0.005 0.000 0.991 366 E CA 0.836 57.268 56.400 0.054 0.000 0.799 366 E CB -0.307 29.493 29.700 0.166 0.000 0.748 366 E HN 0.220 nan 8.360 nan 0.000 0.449 367 L N 1.049 122.217 121.223 -0.092 0.000 2.013 367 L HA -0.126 4.214 4.340 -0.000 0.000 0.212 367 L C 2.211 179.020 176.870 -0.101 0.000 1.073 367 L CA 2.401 57.136 54.840 -0.175 0.000 0.753 367 L CB -0.945 40.839 42.059 -0.459 0.000 0.890 367 L HN 0.117 nan 8.230 nan 0.000 0.432 368 G N -1.337 107.430 108.800 -0.055 0.000 2.421 368 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.216 368 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.216 368 G C 1.589 176.564 174.900 0.125 0.000 1.171 368 G CA 1.014 46.161 45.100 0.078 0.000 0.775 368 G HN 0.559 nan 8.290 nan 0.000 0.543 369 C N 0.181 119.519 119.300 0.063 0.000 2.429 369 C HA 0.070 4.529 4.460 -0.000 0.000 0.277 369 C C 2.903 177.968 174.990 0.125 0.000 1.262 369 C CA 0.485 59.565 59.018 0.102 0.000 1.733 369 C CB -1.057 26.742 27.740 0.099 0.000 2.010 369 C HN 0.426 nan 8.230 nan 0.000 0.483 370 L N 0.139 121.407 121.223 0.076 0.000 2.093 370 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 370 L C 2.940 179.831 176.870 0.035 0.000 1.085 370 L CA 1.375 56.246 54.840 0.052 0.000 0.755 370 L CB -0.603 41.453 42.059 -0.005 0.000 0.904 370 L HN 0.353 nan 8.230 nan 0.000 0.435 371 R N -0.146 120.362 120.500 0.013 0.000 2.092 371 R HA -0.097 4.243 4.340 -0.000 0.000 0.231 371 R C 2.362 178.765 176.300 0.171 0.000 1.119 371 R CA 1.243 57.327 56.100 -0.027 0.000 0.970 371 R CB -0.446 29.707 30.300 -0.245 0.000 0.864 371 R HN 0.329 nan 8.270 nan 0.000 0.440 372 A N 1.486 124.458 122.820 0.253 0.000 1.902 372 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 372 A C 2.170 179.818 177.584 0.106 0.000 1.181 372 A CA 1.175 53.290 52.037 0.130 0.000 0.623 372 A CB -0.462 18.615 19.000 0.129 0.000 0.818 372 A HN 0.169 nan 8.150 nan 0.000 0.443 373 I N -0.559 120.111 120.570 0.166 0.000 2.286 373 I HA -0.208 3.962 4.170 -0.000 0.000 0.248 373 I C 2.313 178.511 176.117 0.135 0.000 1.115 373 I CA 1.003 62.418 61.300 0.193 0.000 1.392 373 I CB -0.252 37.889 38.000 0.234 0.000 1.065 373 I HN 0.155 nan 8.210 nan 0.000 0.418 374 V N 0.702 120.658 119.914 0.070 0.000 2.343 374 V HA -0.274 3.846 4.120 -0.000 0.000 0.247 374 V C 2.364 178.475 176.094 0.028 0.000 1.051 374 V CA 1.712 64.026 62.300 0.024 0.000 1.036 374 V CB -0.493 31.302 31.823 -0.045 0.000 0.654 374 V HN 0.363 nan 8.190 nan 0.000 0.451 375 L N -0.389 120.838 121.223 0.006 0.000 1.976 375 L HA -0.070 4.270 4.340 -0.000 0.000 0.209 375 L C 1.336 178.197 176.870 -0.016 0.000 1.071 375 L CA 1.920 56.729 54.840 -0.052 0.000 0.746 375 L CB -0.589 41.347 42.059 -0.205 0.000 0.890 375 L HN 0.263 nan 8.230 nan 0.000 0.432 376 F N 1.291 121.320 119.950 0.133 0.000 2.651 376 F HA 0.184 4.711 4.527 -0.000 0.000 0.369 376 F C 0.578 176.415 175.800 0.063 0.000 1.187 376 F CA -0.560 57.498 58.000 0.098 0.000 1.335 376 F CB -1.659 37.372 39.000 0.052 0.000 1.707 376 F HN 0.164 nan 8.300 nan 0.000 0.637 377 N N 3.382 122.209 118.700 0.212 0.000 2.437 377 N HA 0.183 4.923 4.740 -0.000 0.000 0.243 377 N C -1.699 173.884 175.510 0.122 0.000 1.041 377 N CA -2.349 50.785 53.050 0.141 0.000 0.940 377 N CB 1.213 39.759 38.487 0.099 0.000 1.133 377 N HN 0.006 nan 8.380 nan 0.000 0.506 378 P HA 0.065 nan 4.420 nan 0.000 0.241 378 P C -0.255 177.081 177.300 0.059 0.000 1.191 378 P CA 0.512 63.656 63.100 0.074 0.000 0.771 378 P CB 0.599 32.331 31.700 0.052 0.000 0.929 379 D N -0.304 120.132 120.400 0.060 0.000 2.349 379 D HA 0.027 4.667 4.640 -0.000 0.000 0.224 379 D C 0.421 176.748 176.300 0.045 0.000 1.029 379 D CA 0.479 54.507 54.000 0.047 0.000 0.879 379 D CB 0.047 40.873 40.800 0.043 0.000 0.906 379 D HN 0.153 nan 8.370 nan 0.000 0.528 380 S N 0.933 116.665 115.700 0.054 0.000 2.565 380 S HA 0.153 4.623 4.470 -0.000 0.000 0.276 380 S C 0.529 175.158 174.600 0.047 0.000 1.326 380 S CA -0.528 57.704 58.200 0.054 0.000 1.045 380 S CB 1.678 64.919 63.200 0.068 0.000 0.918 380 S HN 0.002 nan 8.310 nan 0.000 0.505 381 K N 1.084 121.510 120.400 0.042 0.000 2.382 381 K HA 0.354 4.674 4.320 -0.000 0.000 0.275 381 K C 1.208 177.830 176.600 0.037 0.000 1.009 381 K CA 0.680 56.988 56.287 0.036 0.000 0.970 381 K CB 0.252 32.771 32.500 0.032 0.000 0.934 381 K HN 0.973 nan 8.250 nan 0.000 0.479 382 G N 1.823 110.641 108.800 0.030 0.000 2.157 382 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.239 382 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.239 382 G C 0.051 174.966 174.900 0.025 0.000 0.982 382 G CA -0.469 44.647 45.100 0.027 0.000 0.650 382 G HN 0.444 nan 8.290 nan 0.000 0.527 383 L N 1.623 122.862 121.223 0.028 0.000 2.453 383 L HA 0.317 4.657 4.340 -0.000 0.000 0.272 383 L C 2.176 179.053 176.870 0.012 0.000 1.182 383 L CA 0.410 55.265 54.840 0.024 0.000 0.858 383 L CB 1.220 43.298 42.059 0.032 0.000 1.120 383 L HN 0.389 nan 8.230 nan 0.000 0.474 384 S N 1.817 117.519 115.700 0.004 0.000 2.406 384 S HA -0.102 4.368 4.470 -0.000 0.000 0.228 384 S C 0.757 175.353 174.600 -0.006 0.000 1.020 384 S CA 0.831 59.029 58.200 -0.003 0.000 0.965 384 S CB -0.077 63.117 63.200 -0.010 0.000 0.798 384 S HN 0.775 nan 8.310 nan 0.000 0.488 385 N N 0.818 119.513 118.700 -0.008 0.000 2.732 385 N HA 0.431 5.171 4.740 -0.000 0.000 0.247 385 N C -2.734 172.770 175.510 -0.009 0.000 1.305 385 N CA -1.778 51.264 53.050 -0.012 0.000 0.762 385 N CB 1.592 40.065 38.487 -0.024 0.000 1.361 385 N HN -0.126 nan 8.380 nan 0.000 0.545 386 P HA -0.096 nan 4.420 nan 0.000 0.215 386 P C 1.086 178.383 177.300 -0.006 0.000 1.153 386 P CA 1.337 64.442 63.100 0.009 0.000 0.853 386 P CB 0.278 31.987 31.700 0.014 0.000 0.788 387 A N 0.077 122.887 122.820 -0.016 0.000 1.917 387 A HA -0.289 4.031 4.320 -0.000 0.000 0.219 387 A C 2.353 179.904 177.584 -0.054 0.000 1.182 387 A CA 2.064 54.084 52.037 -0.029 0.000 0.633 387 A CB -1.361 17.622 19.000 -0.028 0.000 0.819 387 A HN 0.254 nan 8.150 nan 0.000 0.448 388 E N -0.334 119.830 120.200 -0.060 0.000 2.072 388 E HA -0.122 4.227 4.350 -0.000 0.000 0.191 388 E C 1.869 178.393 176.600 -0.126 0.000 0.985 388 E CA 1.377 57.719 56.400 -0.096 0.000 0.801 388 E CB -0.113 29.535 29.700 -0.086 0.000 0.750 388 E HN 0.335 nan 8.360 nan 0.000 0.452 389 V N 1.340 121.213 119.914 -0.068 0.000 2.343 389 V HA -0.238 3.882 4.120 -0.000 0.000 0.247 389 V C 2.398 178.445 176.094 -0.078 0.000 1.051 389 V CA 2.180 64.457 62.300 -0.038 0.000 1.036 389 V CB -0.548 31.324 31.823 0.081 0.000 0.654 389 V HN 0.365 nan 8.190 nan 0.000 0.451 390 E N 0.235 120.403 120.200 -0.054 0.000 2.077 390 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 390 E C 2.272 178.792 176.600 -0.133 0.000 0.989 390 E CA 1.333 57.697 56.400 -0.060 0.000 0.800 390 E CB -0.231 29.456 29.700 -0.022 0.000 0.746 390 E HN 0.562 nan 8.360 nan 0.000 0.452 391 A N 1.065 123.797 122.820 -0.146 0.000 1.908 391 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 391 A C 2.195 179.618 177.584 -0.268 0.000 1.181 391 A CA 1.293 53.224 52.037 -0.177 0.000 0.627 391 A CB -0.679 18.222 19.000 -0.164 0.000 0.818 391 A HN 0.323 nan 8.150 nan 0.000 0.445 392 L N -1.505 119.484 121.223 -0.390 0.000 2.093 392 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 392 L C 2.804 179.369 176.870 -0.508 0.000 1.085 392 L CA 1.484 55.951 54.840 -0.622 0.000 0.755 392 L CB -0.430 40.871 42.059 -1.264 0.000 0.904 392 L HN 0.458 nan 8.230 nan 0.000 0.435 393 R N 0.479 120.758 120.500 -0.369 0.000 2.081 393 R HA -0.166 4.174 4.340 -0.000 0.000 0.235 393 R C 2.064 177.968 176.300 -0.661 0.000 1.131 393 R CA 1.459 57.382 56.100 -0.296 0.000 0.960 393 R CB -0.023 30.160 30.300 -0.195 0.000 0.856 393 R HN 0.410 nan 8.270 nan 0.000 0.436 394 E N 0.151 120.014 120.200 -0.561 0.000 2.204 394 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 394 E C 1.836 178.309 176.600 -0.213 0.000 0.989 394 E CA 0.968 57.081 56.400 -0.477 0.000 0.824 394 E CB 0.076 29.692 29.700 -0.141 0.000 0.756 394 E HN 0.364 nan 8.360 nan 0.000 0.477 395 K N 0.526 120.812 120.400 -0.190 0.000 2.155 395 K HA -0.065 4.254 4.320 -0.000 0.000 0.203 395 K C 2.150 178.742 176.600 -0.013 0.000 1.052 395 K CA 0.721 56.956 56.287 -0.085 0.000 0.948 395 K CB 0.122 32.557 32.500 -0.107 0.000 0.728 395 K HN -0.036 nan 8.250 nan 0.000 0.448 396 V N 0.725 120.626 119.914 -0.022 0.000 2.358 396 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 396 V C 1.935 178.167 176.094 0.230 0.000 1.047 396 V CA 1.538 63.902 62.300 0.108 0.000 1.035 396 V CB -0.666 31.258 31.823 0.168 0.000 0.658 396 V HN 0.180 nan 8.190 nan 0.000 0.452 397 Y N 1.166 121.574 120.300 0.179 0.000 2.081 397 Y HA -0.273 4.277 4.550 -0.000 0.000 0.280 397 Y C 2.651 178.610 175.900 0.098 0.000 1.163 397 Y CA 1.176 59.435 58.100 0.265 0.000 1.135 397 Y CB -1.651 36.963 38.460 0.255 0.000 0.970 397 Y HN 0.222 nan 8.280 nan 0.000 0.498 398 A N -1.010 121.926 122.820 0.194 0.000 1.898 398 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 398 A C 2.621 180.211 177.584 0.010 0.000 1.181 398 A CA 1.970 54.031 52.037 0.040 0.000 0.620 398 A CB -1.184 17.837 19.000 0.035 0.000 0.819 398 A HN 0.403 nan 8.150 nan 0.000 0.442 399 S N -0.744 114.991 115.700 0.058 0.000 2.356 399 S HA -0.149 4.321 4.470 -0.000 0.000 0.223 399 S C 1.954 176.620 174.600 0.109 0.000 1.032 399 S CA 1.589 59.830 58.200 0.068 0.000 1.005 399 S CB -0.459 62.782 63.200 0.068 0.000 0.867 399 S HN 0.499 nan 8.310 nan 0.000 0.449 400 L N 2.000 123.316 121.223 0.155 0.000 2.017 400 L HA 0.020 4.360 4.340 -0.000 0.000 0.208 400 L C 2.303 179.267 176.870 0.157 0.000 1.073 400 L CA 2.551 57.538 54.840 0.245 0.000 0.745 400 L CB -1.078 41.216 42.059 0.391 0.000 0.894 400 L HN 0.478 nan 8.230 nan 0.000 0.432 401 E N -0.557 119.488 120.200 -0.258 0.000 2.051 401 E HA -0.232 4.118 4.350 -0.000 0.000 0.192 401 E C 2.120 178.605 176.600 -0.192 0.000 0.991 401 E CA 1.218 57.213 56.400 -0.675 0.000 0.799 401 E CB -0.241 28.665 29.700 -1.323 0.000 0.748 401 E HN 0.597 nan 8.360 nan 0.000 0.449 402 A N 0.429 123.193 122.820 -0.093 0.000 1.917 402 A HA -0.246 4.074 4.320 -0.000 0.000 0.219 402 A C 2.105 179.742 177.584 0.088 0.000 1.182 402 A CA 1.755 53.790 52.037 -0.003 0.000 0.633 402 A CB -1.109 17.895 19.000 0.007 0.000 0.819 402 A HN 0.649 nan 8.150 nan 0.000 0.448 403 Y N 0.048 120.370 120.300 0.036 0.000 2.181 403 Y HA -0.283 4.267 4.550 -0.000 0.000 0.288 403 Y C 2.552 178.554 175.900 0.170 0.000 1.146 403 Y CA 1.757 59.920 58.100 0.106 0.000 1.164 403 Y CB -0.613 37.913 38.460 0.110 0.000 0.982 403 Y HN 0.382 nan 8.280 nan 0.000 0.515 404 C N 0.903 120.302 119.300 0.165 0.000 2.429 404 C HA -0.149 4.311 4.460 -0.000 0.000 0.277 404 C C 2.560 177.596 174.990 0.076 0.000 1.262 404 C CA 1.444 60.563 59.018 0.169 0.000 1.733 404 C CB -0.988 26.923 27.740 0.285 0.000 2.010 404 C HN 0.528 nan 8.230 nan 0.000 0.483 405 K N -0.203 120.221 120.400 0.040 0.000 2.148 405 K HA -0.175 4.145 4.320 -0.000 0.000 0.204 405 K C 1.845 178.441 176.600 -0.007 0.000 1.050 405 K CA 1.681 57.981 56.287 0.022 0.000 0.942 405 K CB -0.269 32.238 32.500 0.011 0.000 0.724 405 K HN 0.739 nan 8.250 nan 0.000 0.446 406 H N 0.490 119.483 119.070 -0.129 0.000 2.431 406 H HA 0.036 4.592 4.556 -0.000 0.000 0.295 406 H C 1.926 177.094 175.328 -0.267 0.000 1.038 406 H CA 1.344 57.295 56.048 -0.161 0.000 1.360 406 H CB 0.335 30.016 29.762 -0.134 0.000 1.433 406 H HN -0.134 nan 8.280 nan 0.000 0.536 407 K N -0.443 119.596 120.400 -0.601 0.000 2.262 407 K HA 0.042 4.362 4.320 -0.000 0.000 0.200 407 K C -0.583 175.453 176.600 -0.939 0.000 1.049 407 K CA 0.598 56.337 56.287 -0.915 0.000 0.979 407 K CB 0.320 32.103 32.500 -1.195 0.000 0.773 407 K HN 0.385 nan 8.250 nan 0.000 0.474 408 Y N 0.220 120.386 120.300 -0.223 0.000 2.470 408 Y HA 0.301 4.851 4.550 -0.000 0.000 0.352 408 Y C -2.083 173.764 175.900 -0.088 0.000 0.967 408 Y CA -2.292 55.735 58.100 -0.123 0.000 1.121 408 Y CB 1.301 39.720 38.460 -0.069 0.000 1.149 408 Y HN 0.056 nan 8.280 nan 0.000 0.641 409 P HA -0.185 nan 4.420 nan 0.000 0.222 409 P C 0.936 178.248 177.300 0.019 0.000 1.147 409 P CA 1.471 64.565 63.100 -0.010 0.000 0.790 409 P CB 0.477 32.145 31.700 -0.054 0.000 0.780 410 E N 0.129 120.349 120.200 0.033 0.000 2.465 410 E HA -0.040 4.310 4.350 -0.000 0.000 0.191 410 E C 0.214 176.839 176.600 0.042 0.000 1.053 410 E CA 0.219 56.638 56.400 0.031 0.000 0.869 410 E CB -0.320 29.395 29.700 0.025 0.000 0.977 410 E HN 0.346 nan 8.360 nan 0.000 0.483 411 Q N 1.547 121.384 119.800 0.062 0.000 2.907 411 Q HA 0.224 4.564 4.340 -0.000 0.000 0.262 411 Q C -2.007 174.024 176.000 0.051 0.000 0.997 411 Q CA -1.735 54.094 55.803 0.044 0.000 0.797 411 Q CB 1.635 30.387 28.738 0.024 0.000 1.228 411 Q HN 0.049 nan 8.270 nan 0.000 0.466 412 P HA -0.122 nan 4.420 nan 0.000 0.222 412 P C 1.002 178.340 177.300 0.063 0.000 1.147 412 P CA 0.958 64.089 63.100 0.051 0.000 0.790 412 P CB 0.300 32.022 31.700 0.036 0.000 0.780 413 G N -0.240 108.586 108.800 0.043 0.000 2.920 413 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.208 413 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.208 413 G C 1.713 176.639 174.900 0.043 0.000 1.159 413 G CA -0.138 44.984 45.100 0.038 0.000 0.784 413 G HN 0.215 nan 8.290 nan 0.000 0.535 414 R N -0.489 120.046 120.500 0.060 0.000 2.070 414 R HA -0.085 4.255 4.340 -0.000 0.000 0.233 414 R C 2.086 178.450 176.300 0.106 0.000 1.137 414 R CA 1.262 57.384 56.100 0.037 0.000 0.945 414 R CB -0.457 29.838 30.300 -0.008 0.000 0.845 414 R HN 0.266 nan 8.270 nan 0.000 0.430 415 F N 1.212 121.176 119.950 0.023 0.000 2.043 415 F HA -0.282 4.245 4.527 -0.000 0.000 0.297 415 F C 2.103 177.905 175.800 0.003 0.000 1.118 415 F CA 1.834 59.855 58.000 0.036 0.000 1.202 415 F CB -0.940 38.087 39.000 0.046 0.000 0.965 415 F HN 0.156 nan 8.300 nan 0.000 0.482 416 A N -0.177 122.577 122.820 -0.110 0.000 1.908 416 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 416 A C 2.347 179.817 177.584 -0.191 0.000 1.181 416 A CA 1.988 53.886 52.037 -0.231 0.000 0.627 416 A CB -0.955 17.995 19.000 -0.083 0.000 0.818 416 A HN 0.493 nan 8.150 nan 0.000 0.445 417 K N -0.497 119.841 120.400 -0.104 0.000 2.074 417 K HA -0.146 4.174 4.320 -0.000 0.000 0.209 417 K C 1.891 178.429 176.600 -0.103 0.000 1.048 417 K CA 1.671 57.905 56.287 -0.088 0.000 0.926 417 K CB -0.353 32.111 32.500 -0.061 0.000 0.713 417 K HN 0.520 nan 8.250 nan 0.000 0.444 418 L N 0.681 121.841 121.223 -0.104 0.000 2.017 418 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 418 L C 2.361 179.147 176.870 -0.140 0.000 1.073 418 L CA 1.050 55.837 54.840 -0.088 0.000 0.745 418 L CB -0.430 41.615 42.059 -0.023 0.000 0.894 418 L HN 0.216 nan 8.230 nan 0.000 0.432 419 L N -0.411 120.659 121.223 -0.255 0.000 2.083 419 L HA -0.225 4.115 4.340 -0.000 0.000 0.209 419 L C 2.357 179.121 176.870 -0.177 0.000 1.083 419 L CA 1.152 55.832 54.840 -0.267 0.000 0.752 419 L CB -0.458 41.330 42.059 -0.451 0.000 0.899 419 L HN 0.305 nan 8.230 nan 0.000 0.433 420 L N -0.493 120.634 121.223 -0.160 0.000 2.633 420 L HA -0.108 4.232 4.340 -0.000 0.000 0.235 420 L C 2.384 179.197 176.870 -0.094 0.000 1.163 420 L CA 0.192 54.963 54.840 -0.115 0.000 0.859 420 L CB -0.412 41.587 42.059 -0.100 0.000 0.973 420 L HN 0.233 nan 8.230 nan 0.000 0.451 421 R N -0.238 120.205 120.500 -0.095 0.000 2.240 421 R HA 0.078 4.418 4.340 -0.000 0.000 0.203 421 R C 2.039 178.287 176.300 -0.087 0.000 1.011 421 R CA 0.609 56.658 56.100 -0.085 0.000 1.007 421 R CB -0.260 29.992 30.300 -0.081 0.000 0.911 421 R HN 0.398 nan 8.270 nan 0.000 0.468 422 L N 0.701 121.873 121.223 -0.085 0.000 2.093 422 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 422 L C -0.640 176.188 176.870 -0.070 0.000 1.085 422 L CA 1.220 56.016 54.840 -0.075 0.000 0.755 422 L CB -1.385 40.639 42.059 -0.058 0.000 0.904 422 L HN 0.062 nan 8.230 nan 0.000 0.435 423 P HA -0.151 nan 4.420 nan 0.000 0.216 423 P C 1.501 178.763 177.300 -0.063 0.000 1.153 423 P CA 1.674 64.739 63.100 -0.058 0.000 0.848 423 P CB 0.018 31.686 31.700 -0.054 0.000 0.787 424 A N -0.532 122.247 122.820 -0.069 0.000 1.902 424 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 424 A C 2.131 179.663 177.584 -0.087 0.000 1.181 424 A CA 1.458 53.452 52.037 -0.072 0.000 0.623 424 A CB -1.668 17.288 19.000 -0.073 0.000 0.818 424 A HN 0.162 nan 8.150 nan 0.000 0.443 425 L N -0.242 120.921 121.223 -0.100 0.000 2.046 425 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 425 L C 2.376 179.176 176.870 -0.117 0.000 1.077 425 L CA 2.497 57.262 54.840 -0.124 0.000 0.747 425 L CB -0.628 41.349 42.059 -0.136 0.000 0.896 425 L HN 0.413 nan 8.230 nan 0.000 0.432 426 R N -0.520 119.924 120.500 -0.094 0.000 2.073 426 R HA -0.092 4.248 4.340 -0.000 0.000 0.234 426 R C 2.273 178.526 176.300 -0.080 0.000 1.134 426 R CA 2.044 58.093 56.100 -0.085 0.000 0.952 426 R CB -0.936 29.327 30.300 -0.061 0.000 0.850 426 R HN 0.435 nan 8.270 nan 0.000 0.433 427 S N 0.171 115.831 115.700 -0.067 0.000 2.383 427 S HA -0.088 4.382 4.470 -0.000 0.000 0.229 427 S C 1.894 176.456 174.600 -0.063 0.000 1.030 427 S CA 1.514 59.680 58.200 -0.056 0.000 1.002 427 S CB -0.303 62.869 63.200 -0.046 0.000 0.829 427 S HN 0.312 nan 8.310 nan 0.000 0.467 428 I N 1.290 121.814 120.570 -0.078 0.000 2.252 428 I HA -0.120 4.050 4.170 -0.000 0.000 0.245 428 I C 2.690 178.749 176.117 -0.096 0.000 1.102 428 I CA 1.148 62.399 61.300 -0.081 0.000 1.385 428 I CB -0.788 37.153 38.000 -0.098 0.000 1.064 428 I HN 0.363 nan 8.210 nan 0.000 0.414 429 G N 1.013 109.736 108.800 -0.128 0.000 2.418 429 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.217 429 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.217 429 G C 1.709 176.523 174.900 -0.144 0.000 1.158 429 G CA 0.497 45.495 45.100 -0.171 0.000 0.771 429 G HN 0.255 nan 8.290 nan 0.000 0.545 430 L N -0.169 120.993 121.223 -0.102 0.000 2.046 430 L HA -0.034 4.306 4.340 -0.000 0.000 0.208 430 L C 2.776 179.615 176.870 -0.051 0.000 1.077 430 L CA 1.410 56.208 54.840 -0.070 0.000 0.747 430 L CB -0.318 41.711 42.059 -0.050 0.000 0.896 430 L HN 0.125 nan 8.230 nan 0.000 0.432 431 K N 0.184 120.556 120.400 -0.047 0.000 2.009 431 K HA -0.158 4.162 4.320 -0.000 0.000 0.210 431 K C 1.995 178.581 176.600 -0.022 0.000 1.049 431 K CA 1.746 58.017 56.287 -0.028 0.000 0.929 431 K CB -0.710 31.776 32.500 -0.024 0.000 0.714 431 K HN 0.282 nan 8.250 nan 0.000 0.440 432 C N 0.486 119.764 119.300 -0.036 0.000 2.421 432 C HA 0.007 4.467 4.460 -0.000 0.000 0.296 432 C C 1.936 176.917 174.990 -0.016 0.000 1.470 432 C CA 0.420 59.424 59.018 -0.023 0.000 1.779 432 C CB -1.176 26.537 27.740 -0.044 0.000 1.715 432 C HN 0.411 nan 8.230 nan 0.000 0.564 433 L N 0.117 121.325 121.223 -0.026 0.000 2.766 433 L HA 0.153 4.493 4.340 -0.000 0.000 0.242 433 L C 1.250 178.132 176.870 0.021 0.000 1.136 433 L CA 0.161 55.003 54.840 0.003 0.000 0.933 433 L CB -0.158 41.887 42.059 -0.023 0.000 1.241 433 L HN 0.524 nan 8.230 nan 0.000 0.522 449 T N 0.131 114.605 114.554 -0.133 0.000 2.701 449 T HA 0.000 4.350 4.350 -0.000 0.000 0.263 449 T C 2.004 176.568 174.700 -0.226 0.000 1.040 449 T CA 1.301 63.249 62.100 -0.253 0.000 1.147 449 T CB -0.428 68.151 68.868 -0.481 0.000 0.865 449 T HN 0.211 nan 8.240 nan 0.000 0.426 450 F N 0.883 120.834 119.950 0.000 0.000 2.146 450 F HA 0.085 4.612 4.527 -0.000 0.000 0.298 450 F C 2.302 178.102 175.800 -0.000 0.000 1.096 450 F CA 0.564 58.564 58.000 0.000 0.000 1.275 450 F CB -0.425 38.575 39.000 0.000 0.000 1.008 450 F HN 0.035 nan 8.300 nan 0.000 0.480 451 L N -0.579 120.743 121.223 0.165 0.000 2.017 451 L HA -0.258 4.082 4.340 -0.000 0.000 0.208 451 L C 2.513 179.415 176.870 0.054 0.000 1.073 451 L CA 1.337 56.232 54.840 0.092 0.000 0.745 451 L CB -0.386 41.711 42.059 0.064 0.000 0.894 451 L HN 0.248 nan 8.230 nan 0.000 0.432 452 M N 0.062 119.678 119.600 0.028 0.000 2.149 452 M HA -0.233 4.247 4.480 -0.000 0.000 0.261 452 M C 1.916 178.223 176.300 0.013 0.000 1.064 452 M CA 1.792 57.097 55.300 0.007 0.000 1.102 452 M CB -0.312 32.278 32.600 -0.017 0.000 1.369 452 M HN 0.149 nan 8.290 nan 0.000 0.408 453 E N -0.616 119.597 120.200 0.023 0.000 2.072 453 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 453 E C 2.047 178.677 176.600 0.049 0.000 0.985 453 E CA 1.612 58.033 56.400 0.035 0.000 0.801 453 E CB -0.299 29.436 29.700 0.057 0.000 0.750 453 E HN 0.593 nan 8.360 nan 0.000 0.452 454 M N 0.503 120.142 119.600 0.065 0.000 2.159 454 M HA -0.149 4.331 4.480 -0.000 0.000 0.263 454 M C 2.216 178.535 176.300 0.032 0.000 1.063 454 M CA 1.230 56.560 55.300 0.050 0.000 1.110 454 M CB -0.179 32.453 32.600 0.054 0.000 1.374 454 M HN 0.129 nan 8.290 nan 0.000 0.411 455 L N -0.517 120.722 121.223 0.027 0.000 2.376 455 L HA -0.132 4.208 4.340 -0.000 0.000 0.219 455 L C 1.752 178.629 176.870 0.013 0.000 1.133 455 L CA 0.882 55.732 54.840 0.017 0.000 0.816 455 L CB -0.221 41.846 42.059 0.014 0.000 0.933 455 L HN 0.348 nan 8.230 nan 0.000 0.449 456 E N -0.278 119.930 120.200 0.014 0.000 2.389 456 E HA 0.139 4.489 4.350 -0.000 0.000 0.199 456 E C 1.182 177.789 176.600 0.011 0.000 0.978 456 E CA 0.109 56.515 56.400 0.010 0.000 0.912 456 E CB 0.326 30.030 29.700 0.006 0.000 0.907 456 E HN 0.397 nan 8.360 nan 0.000 0.494 457 A N 0.000 122.830 122.820 0.016 0.000 2.254 457 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 457 A CA 0.000 52.046 52.037 0.016 0.000 0.836 457 A CB 0.000 19.011 19.000 0.019 0.000 0.831 457 A HN 0.000 nan 8.150 nan 0.000 0.486