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 1dkf_1_A DATA FIRST_RESID 230 DATA SEQUENCE SANEDMPVEK ILEAELAVEP XXXXXXXXXX XXXXXXPNDP VTNICQAADK DATA SEQUENCE QLFTLVEWAK RIPHFSELPL DDQVILLRAG WNELLIASAS HRSIAVKDGI DATA SEQUENCE LLATGLHVHR NSAHSAGVGA IFDRVLTELV SKMRDMQMDK TELGCLRAIV DATA SEQUENCE LFNPDSKGLS NPAEVEALRE KVYASLEAYC KHKYPEQPGR FAKLLLRLPA DATA SEQUENCE LRSIGLKCLE HLFFFKLIGD TPIDTFLMEM 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 230 S HA 0.000 nan 4.470 nan 0.000 0.327 230 S C 0.000 174.608 174.600 0.014 0.000 1.055 230 S CA 0.000 58.203 58.200 0.005 0.000 1.107 230 S CB 0.000 63.204 63.200 0.006 0.000 0.593 231 A N 3.209 126.036 122.820 0.012 0.000 1.859 231 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 231 A C 1.929 179.534 177.584 0.036 0.000 1.209 231 A CA 2.331 54.381 52.037 0.021 0.000 0.639 231 A CB -1.508 17.500 19.000 0.014 0.000 0.835 231 A HN 0.652 nan 8.150 nan 0.000 0.450 232 N N -0.486 118.237 118.700 0.038 0.000 2.223 232 N HA -0.142 4.598 4.740 -0.000 0.000 0.185 232 N C 1.698 177.234 175.510 0.043 0.000 1.016 232 N CA 1.413 54.493 53.050 0.051 0.000 0.863 232 N CB -0.178 38.345 38.487 0.060 0.000 0.983 232 N HN 0.606 nan 8.380 nan 0.000 0.429 233 E N 0.048 120.269 120.200 0.035 0.000 2.097 233 E HA -0.216 4.134 4.350 -0.000 0.000 0.196 233 E C 0.921 177.554 176.600 0.054 0.000 1.000 233 E CA 1.073 57.494 56.400 0.034 0.000 0.804 233 E CB -0.139 29.576 29.700 0.026 0.000 0.740 233 E HN 0.539 nan 8.360 nan 0.000 0.454 234 D N -0.219 120.219 120.400 0.063 0.000 2.103 234 D HA -0.040 4.600 4.640 -0.000 0.000 0.199 234 D C 0.768 177.150 176.300 0.136 0.000 0.978 234 D CA 0.914 54.976 54.000 0.103 0.000 0.829 234 D CB 0.215 41.049 40.800 0.057 0.000 0.981 234 D HN 0.042 nan 8.370 nan 0.000 0.464 235 M N 0.919 120.571 119.600 0.087 0.000 2.066 235 M HA 0.278 4.758 4.480 -0.000 0.000 0.264 235 M C -2.651 173.679 176.300 0.049 0.000 0.886 235 M CA -2.234 53.114 55.300 0.079 0.000 0.810 235 M CB 1.562 34.218 32.600 0.092 0.000 1.451 235 M HN -0.335 nan 8.290 nan 0.000 0.373 236 P HA 0.012 nan 4.420 nan 0.000 0.259 236 P C 1.329 178.635 177.300 0.011 0.000 1.211 236 P CA 0.094 63.204 63.100 0.017 0.000 0.810 236 P CB 0.517 32.214 31.700 -0.005 0.000 0.815 237 V N 4.339 124.267 119.914 0.023 0.000 2.324 237 V HA -0.276 3.844 4.120 -0.000 0.000 0.250 237 V C 2.236 178.311 176.094 -0.030 0.000 1.060 237 V CA 2.128 64.415 62.300 -0.021 0.000 1.042 237 V CB -0.688 31.124 31.823 -0.018 0.000 0.650 237 V HN 0.595 nan 8.190 nan 0.000 0.450 238 E N 0.014 120.220 120.200 0.009 0.000 2.150 238 E HA -0.292 4.058 4.350 -0.000 0.000 0.193 238 E C 2.018 178.615 176.600 -0.005 0.000 0.985 238 E CA 1.307 57.714 56.400 0.012 0.000 0.814 238 E CB -0.282 29.438 29.700 0.034 0.000 0.752 238 E HN 0.502 nan 8.360 nan 0.000 0.466 239 K N 0.562 120.952 120.400 -0.017 0.000 2.366 239 K HA 0.120 4.440 4.320 -0.000 0.000 0.198 239 K C 1.990 178.558 176.600 -0.054 0.000 1.044 239 K CA 0.222 56.487 56.287 -0.036 0.000 0.973 239 K CB 0.118 32.587 32.500 -0.051 0.000 0.767 239 K HN 0.099 nan 8.250 nan 0.000 0.475 240 I N -0.063 120.481 120.570 -0.044 0.000 2.429 240 I HA -0.155 4.015 4.170 -0.000 0.000 0.247 240 I C 1.849 177.961 176.117 -0.008 0.000 1.099 240 I CA 0.253 61.525 61.300 -0.047 0.000 1.422 240 I CB -0.128 37.856 38.000 -0.025 0.000 1.112 240 I HN 0.132 nan 8.210 nan 0.000 0.430 241 L N 1.184 122.397 121.223 -0.015 0.000 2.127 241 L HA -0.216 4.124 4.340 -0.000 0.000 0.211 241 L C 2.187 179.073 176.870 0.026 0.000 1.089 241 L CA 1.915 56.756 54.840 0.001 0.000 0.757 241 L CB -0.718 41.332 42.059 -0.015 0.000 0.899 241 L HN 0.211 nan 8.230 nan 0.000 0.434 242 E N -0.542 119.665 120.200 0.011 0.000 2.077 242 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 242 E C 2.173 178.791 176.600 0.028 0.000 0.989 242 E CA 1.141 57.549 56.400 0.014 0.000 0.800 242 E CB -0.223 29.473 29.700 -0.007 0.000 0.746 242 E HN 0.692 nan 8.360 nan 0.000 0.452 243 A N 0.932 123.754 122.820 0.005 0.000 1.930 243 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 243 A C 1.973 179.720 177.584 0.271 0.000 1.175 243 A CA 1.366 53.410 52.037 0.012 0.000 0.627 243 A CB -0.334 18.480 19.000 -0.310 0.000 0.815 243 A HN 0.091 nan 8.150 nan 0.000 0.443 244 E N 0.340 120.702 120.200 0.269 0.000 2.033 244 E HA -0.168 4.182 4.350 -0.000 0.000 0.199 244 E C 1.903 178.589 176.600 0.144 0.000 1.011 244 E CA 1.533 58.080 56.400 0.244 0.000 0.815 244 E CB -0.438 29.338 29.700 0.125 0.000 0.755 244 E HN 0.604 nan 8.360 nan 0.000 0.451 245 L N -0.401 120.882 121.223 0.100 0.000 2.093 245 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 245 L C 2.457 179.373 176.870 0.077 0.000 1.085 245 L CA 1.007 55.891 54.840 0.073 0.000 0.755 245 L CB -0.586 41.506 42.059 0.055 0.000 0.904 245 L HN 0.139 nan 8.230 nan 0.000 0.435 246 A N -0.563 122.309 122.820 0.086 0.000 1.917 246 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 246 A C 2.275 179.916 177.584 0.095 0.000 1.182 246 A CA 2.117 54.201 52.037 0.079 0.000 0.633 246 A CB -0.845 18.197 19.000 0.069 0.000 0.819 246 A HN 0.217 nan 8.150 nan 0.000 0.448 247 V N 0.194 120.190 119.914 0.137 0.000 3.623 247 V HA 0.038 4.158 4.120 -0.000 0.000 0.271 247 V C 0.859 176.997 176.094 0.072 0.000 1.248 247 V CA 0.134 62.509 62.300 0.126 0.000 1.156 247 V CB -0.750 31.187 31.823 0.191 0.000 0.870 247 V HN 0.628 nan 8.190 nan 0.000 0.453 248 E N 1.510 121.748 120.200 0.063 0.000 2.534 248 E HA 0.008 4.358 4.350 -0.000 0.000 0.264 248 E C -1.853 174.766 176.600 0.032 0.000 0.981 248 E CA -0.989 55.434 56.400 0.038 0.000 0.948 248 E CB 0.531 30.256 29.700 0.042 0.000 0.934 248 E HN 0.391 nan 8.360 nan 0.000 0.459 267 N N 2.066 120.775 118.700 0.015 0.000 2.577 267 N HA 0.494 5.234 4.740 -0.000 0.000 0.275 267 N C -1.572 173.950 175.510 0.021 0.000 1.091 267 N CA -0.436 52.628 53.050 0.022 0.000 0.843 267 N CB 1.268 39.767 38.487 0.021 0.000 1.295 267 N HN 0.575 nan 8.380 nan 0.000 0.530 268 D N 1.743 122.160 120.400 0.029 0.000 2.599 268 D HA 0.392 5.032 4.640 -0.000 0.000 0.252 268 D C -2.443 173.886 176.300 0.048 0.000 1.232 268 D CA -1.388 52.627 54.000 0.025 0.000 0.819 268 D CB 1.589 42.394 40.800 0.008 0.000 1.401 268 D HN 0.047 nan 8.370 nan 0.000 0.429 269 P HA -0.219 nan 4.420 nan 0.000 0.215 269 P C 1.555 178.970 177.300 0.191 0.000 1.163 269 P CA 1.046 64.205 63.100 0.099 0.000 0.894 269 P CB 0.102 31.843 31.700 0.067 0.000 0.791 270 V N -0.633 119.344 119.914 0.106 0.000 2.295 270 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 270 V C 2.348 178.529 176.094 0.144 0.000 1.049 270 V CA 2.679 65.005 62.300 0.043 0.000 1.024 270 V CB -1.855 29.802 31.823 -0.277 0.000 0.648 270 V HN 0.212 nan 8.190 nan 0.000 0.447 271 T N 0.395 114.995 114.554 0.076 0.000 2.708 271 T HA -0.174 4.176 4.350 -0.000 0.000 0.266 271 T C 1.828 176.588 174.700 0.101 0.000 1.037 271 T CA 1.710 63.854 62.100 0.074 0.000 1.146 271 T CB -0.414 68.479 68.868 0.041 0.000 0.865 271 T HN 0.446 nan 8.240 nan 0.000 0.435 272 N N 1.247 120.010 118.700 0.105 0.000 2.043 272 N HA -0.023 4.717 4.740 -0.000 0.000 0.193 272 N C 1.863 177.444 175.510 0.118 0.000 1.037 272 N CA 1.035 54.144 53.050 0.099 0.000 0.851 272 N CB -0.615 37.929 38.487 0.095 0.000 1.027 272 N HN 0.302 nan 8.380 nan 0.000 0.422 273 I N 0.679 121.353 120.570 0.173 0.000 2.226 273 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 273 I C 2.250 178.460 176.117 0.156 0.000 1.100 273 I CA 0.833 62.223 61.300 0.150 0.000 1.374 273 I CB -0.185 37.896 38.000 0.136 0.000 1.057 273 I HN 0.139 nan 8.210 nan 0.000 0.413 274 C N -0.139 119.301 119.300 0.233 0.000 2.432 274 C HA -0.191 4.269 4.460 -0.000 0.000 0.277 274 C C 2.808 177.857 174.990 0.099 0.000 1.249 274 C CA 0.882 60.012 59.018 0.186 0.000 1.725 274 C CB -1.140 26.710 27.740 0.183 0.000 2.028 274 C HN 0.525 nan 8.230 nan 0.000 0.477 275 Q N 0.525 120.373 119.800 0.080 0.000 2.119 275 Q HA -0.101 4.239 4.340 -0.000 0.000 0.201 275 Q C 2.462 178.485 176.000 0.038 0.000 0.972 275 Q CA 1.668 57.496 55.803 0.043 0.000 0.847 275 Q CB -0.303 28.455 28.738 0.033 0.000 0.903 275 Q HN 0.751 nan 8.270 nan 0.000 0.433 276 A N 1.059 123.909 122.820 0.049 0.000 1.898 276 A HA -0.090 4.230 4.320 -0.000 0.000 0.216 276 A C 2.287 179.896 177.584 0.042 0.000 1.181 276 A CA 1.492 53.552 52.037 0.038 0.000 0.620 276 A CB -0.770 18.251 19.000 0.035 0.000 0.819 276 A HN 0.386 nan 8.150 nan 0.000 0.442 277 A N 0.155 123.009 122.820 0.056 0.000 1.877 277 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 277 A C 1.784 179.402 177.584 0.057 0.000 1.186 277 A CA 2.017 54.098 52.037 0.072 0.000 0.620 277 A CB -0.712 18.348 19.000 0.099 0.000 0.822 277 A HN 0.439 nan 8.150 nan 0.000 0.443 278 D N -0.405 120.021 120.400 0.043 0.000 2.104 278 D HA -0.187 4.453 4.640 -0.000 0.000 0.194 278 D C 1.958 178.353 176.300 0.160 0.000 0.994 278 D CA 1.747 55.784 54.000 0.061 0.000 0.830 278 D CB -0.259 40.567 40.800 0.045 0.000 0.959 278 D HN 0.647 nan 8.370 nan 0.000 0.452 279 K N 0.324 120.771 120.400 0.079 0.000 2.032 279 K HA -0.215 4.105 4.320 -0.000 0.000 0.209 279 K C 1.895 178.577 176.600 0.137 0.000 1.048 279 K CA 1.222 57.550 56.287 0.070 0.000 0.927 279 K CB 0.066 32.576 32.500 0.017 0.000 0.712 279 K HN -0.003 nan 8.250 nan 0.000 0.441 280 Q N 0.769 120.628 119.800 0.099 0.000 2.119 280 Q HA -0.055 4.285 4.340 -0.000 0.000 0.201 280 Q C 2.306 178.382 176.000 0.126 0.000 0.972 280 Q CA 1.025 56.880 55.803 0.085 0.000 0.847 280 Q CB -0.200 28.559 28.738 0.035 0.000 0.903 280 Q HN 0.416 nan 8.270 nan 0.000 0.433 281 L N -0.590 120.709 121.223 0.126 0.000 2.079 281 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 281 L C 2.114 179.114 176.870 0.216 0.000 1.081 281 L CA 0.947 55.838 54.840 0.085 0.000 0.752 281 L CB -0.345 41.627 42.059 -0.145 0.000 0.896 281 L HN 0.123 nan 8.230 nan 0.000 0.433 282 F N -0.111 119.931 119.950 0.154 0.000 2.293 282 F HA -0.176 4.351 4.527 -0.000 0.000 0.300 282 F C 2.490 178.390 175.800 0.166 0.000 1.086 282 F CA 1.657 59.810 58.000 0.256 0.000 1.375 282 F CB -0.259 38.848 39.000 0.177 0.000 1.045 282 F HN 0.150 nan 8.300 nan 0.000 0.516 283 T N -3.012 111.713 114.554 0.285 0.000 3.134 283 T HA 0.149 4.499 4.350 -0.000 0.000 0.260 283 T C 1.764 176.575 174.700 0.185 0.000 1.027 283 T CA -0.025 62.196 62.100 0.202 0.000 0.913 283 T CB -0.390 68.578 68.868 0.167 0.000 1.046 283 T HN 0.249 nan 8.240 nan 0.000 0.553 284 L N 0.540 121.869 121.223 0.176 0.000 2.093 284 L HA 0.025 4.365 4.340 -0.000 0.000 0.208 284 L C 2.541 179.547 176.870 0.226 0.000 1.085 284 L CA 0.878 55.833 54.840 0.191 0.000 0.755 284 L CB -0.194 41.954 42.059 0.148 0.000 0.904 284 L HN 0.214 nan 8.230 nan 0.000 0.435 285 V N -0.474 119.527 119.914 0.145 0.000 2.358 285 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 285 V C 2.450 178.604 176.094 0.100 0.000 1.047 285 V CA 1.517 63.881 62.300 0.107 0.000 1.035 285 V CB -0.282 31.570 31.823 0.048 0.000 0.658 285 V HN 0.398 nan 8.190 nan 0.000 0.452 286 E N -0.656 119.611 120.200 0.112 0.000 2.023 286 E HA -0.276 4.074 4.350 -0.000 0.000 0.196 286 E C 1.713 178.364 176.600 0.085 0.000 1.003 286 E CA 1.943 58.399 56.400 0.094 0.000 0.809 286 E CB -0.550 29.215 29.700 0.109 0.000 0.755 286 E HN 0.683 nan 8.360 nan 0.000 0.449 287 W N 1.250 122.532 121.300 -0.029 0.000 2.298 287 W HA -0.312 4.348 4.660 -0.000 0.000 0.328 287 W C 2.331 178.775 176.519 -0.125 0.000 1.259 287 W CA 3.227 60.532 57.345 -0.066 0.000 1.251 287 W CB -0.960 28.455 29.460 -0.076 0.000 1.161 287 W HN 0.097 nan 8.180 nan 0.000 0.466 288 A N 0.547 123.165 122.820 -0.337 0.000 1.917 288 A HA -0.293 4.027 4.320 -0.000 0.000 0.219 288 A C 2.039 179.281 177.584 -0.571 0.000 1.182 288 A CA 2.299 53.785 52.037 -0.918 0.000 0.633 288 A CB -0.994 17.505 19.000 -0.834 0.000 0.819 288 A HN 0.446 nan 8.150 nan 0.000 0.448 289 K N -0.691 119.633 120.400 -0.126 0.000 2.152 289 K HA -0.150 4.170 4.320 -0.000 0.000 0.206 289 K C 1.748 178.327 176.600 -0.035 0.000 1.048 289 K CA 1.513 57.850 56.287 0.084 0.000 0.933 289 K CB -0.155 32.384 32.500 0.065 0.000 0.721 289 K HN 0.520 nan 8.250 nan 0.000 0.447 290 R N 0.259 120.646 120.500 -0.188 0.000 2.310 290 R HA 0.140 4.480 4.340 -0.000 0.000 0.202 290 R C 0.139 176.279 176.300 -0.266 0.000 0.933 290 R CA 0.048 56.034 56.100 -0.191 0.000 1.054 290 R CB 0.298 30.495 30.300 -0.173 0.000 0.985 290 R HN 0.010 nan 8.270 nan 0.000 0.489 291 I N 3.759 124.111 120.570 -0.363 0.000 2.301 291 I HA 0.191 4.361 4.170 -0.000 0.000 0.292 291 I C -2.138 173.948 176.117 -0.052 0.000 1.046 291 I CA -3.287 57.815 61.300 -0.330 0.000 1.282 291 I CB 0.785 38.403 38.000 -0.636 0.000 1.409 291 I HN -0.282 nan 8.210 nan 0.000 0.484 292 P HA -0.144 nan 4.420 nan 0.000 0.261 292 P C 0.346 177.643 177.300 -0.004 0.000 1.140 292 P CA 0.948 63.957 63.100 -0.153 0.000 0.757 292 P CB -0.003 31.588 31.700 -0.181 0.000 0.735 293 H N -0.279 118.841 119.070 0.083 0.000 3.906 293 H HA -0.242 4.314 4.556 -0.000 0.000 0.179 293 H C 1.144 176.544 175.328 0.119 0.000 0.941 293 H CA 1.382 57.463 56.048 0.055 0.000 1.232 293 H CB -2.086 27.663 29.762 -0.022 0.000 1.037 293 H HN 0.448 nan 8.280 nan 0.000 0.362 294 F N 2.093 122.165 119.950 0.203 0.000 2.069 294 F HA -0.168 4.359 4.527 -0.000 0.000 0.298 294 F C 2.359 178.219 175.800 0.099 0.000 1.113 294 F CA 2.187 60.314 58.000 0.211 0.000 1.214 294 F CB -0.327 38.709 39.000 0.060 0.000 0.978 294 F HN 0.077 nan 8.300 nan 0.000 0.474 295 S N -0.008 115.662 115.700 -0.051 0.000 2.442 295 S HA -0.194 4.276 4.470 -0.000 0.000 0.236 295 S C 1.653 176.166 174.600 -0.145 0.000 1.007 295 S CA 1.406 59.520 58.200 -0.142 0.000 0.965 295 S CB -0.507 62.688 63.200 -0.007 0.000 0.773 295 S HN 0.560 nan 8.310 nan 0.000 0.504 296 E N 0.538 120.691 120.200 -0.077 0.000 2.285 296 E HA 0.091 4.441 4.350 -0.000 0.000 0.194 296 E C 0.308 176.849 176.600 -0.099 0.000 0.997 296 E CA 0.057 56.426 56.400 -0.053 0.000 0.845 296 E CB -0.073 29.642 29.700 0.024 0.000 0.782 296 E HN 0.429 nan 8.360 nan 0.000 0.491 297 L N 2.456 123.583 121.223 -0.160 0.000 2.479 297 L HA 0.092 4.432 4.340 -0.000 0.000 0.270 297 L C -1.895 174.879 176.870 -0.160 0.000 1.236 297 L CA -1.791 52.953 54.840 -0.159 0.000 0.823 297 L CB -0.136 41.809 42.059 -0.191 0.000 1.098 297 L HN -0.072 nan 8.230 nan 0.000 0.500 298 P HA -0.032 nan 4.420 nan 0.000 0.269 298 P C 0.489 177.723 177.300 -0.109 0.000 1.209 298 P CA -0.112 62.935 63.100 -0.089 0.000 0.776 298 P CB 0.850 32.516 31.700 -0.057 0.000 0.876 299 L N 2.543 123.710 121.223 -0.092 0.000 1.970 299 L HA -0.192 4.148 4.340 -0.000 0.000 0.212 299 L C 1.751 178.591 176.870 -0.050 0.000 1.071 299 L CA 2.047 56.836 54.840 -0.085 0.000 0.751 299 L CB -0.936 41.087 42.059 -0.060 0.000 0.889 299 L HN 0.206 nan 8.230 nan 0.000 0.432 300 D N -0.118 120.263 120.400 -0.031 0.000 2.280 300 D HA -0.212 4.428 4.640 -0.000 0.000 0.206 300 D C 1.684 177.987 176.300 0.005 0.000 0.988 300 D CA 1.388 55.382 54.000 -0.010 0.000 0.886 300 D CB -0.139 40.656 40.800 -0.009 0.000 0.914 300 D HN 0.511 nan 8.370 nan 0.000 0.473 301 D N -0.231 120.165 120.400 -0.007 0.000 2.162 301 D HA -0.033 4.607 4.640 -0.000 0.000 0.205 301 D C 2.116 178.449 176.300 0.055 0.000 0.964 301 D CA 0.483 54.494 54.000 0.019 0.000 0.847 301 D CB -0.067 40.732 40.800 -0.001 0.000 0.988 301 D HN 0.280 nan 8.370 nan 0.000 0.480 302 Q N 0.151 119.946 119.800 -0.008 0.000 2.135 302 Q HA -0.110 4.230 4.340 -0.000 0.000 0.204 302 Q C 2.164 178.301 176.000 0.229 0.000 0.981 302 Q CA 0.899 56.742 55.803 0.066 0.000 0.856 302 Q CB -0.031 28.600 28.738 -0.178 0.000 0.902 302 Q HN 0.182 nan 8.270 nan 0.000 0.425 303 V N 0.757 120.742 119.914 0.119 0.000 2.548 303 V HA -0.205 3.915 4.120 -0.000 0.000 0.249 303 V C 2.031 178.199 176.094 0.122 0.000 1.055 303 V CA 1.279 63.646 62.300 0.111 0.000 1.065 303 V CB -0.257 31.598 31.823 0.054 0.000 0.681 303 V HN 0.309 nan 8.190 nan 0.000 0.462 304 I N -0.731 119.906 120.570 0.112 0.000 2.353 304 I HA -0.203 3.967 4.170 -0.000 0.000 0.248 304 I C 2.195 178.395 176.117 0.139 0.000 1.119 304 I CA 1.343 62.708 61.300 0.108 0.000 1.417 304 I CB -0.138 37.912 38.000 0.083 0.000 1.078 304 I HN 0.240 nan 8.210 nan 0.000 0.421 305 L N -0.110 121.222 121.223 0.181 0.000 2.056 305 L HA -0.207 4.133 4.340 -0.000 0.000 0.207 305 L C 2.455 179.427 176.870 0.170 0.000 1.078 305 L CA 1.282 56.239 54.840 0.194 0.000 0.749 305 L CB -0.428 41.810 42.059 0.297 0.000 0.901 305 L HN 0.268 nan 8.230 nan 0.000 0.433 306 L N -0.631 120.712 121.223 0.200 0.000 2.044 306 L HA -0.157 4.183 4.340 -0.000 0.000 0.205 306 L C 2.804 179.834 176.870 0.267 0.000 1.075 306 L CA 0.930 55.888 54.840 0.196 0.000 0.747 306 L CB -0.537 41.637 42.059 0.192 0.000 0.903 306 L HN 0.264 nan 8.230 nan 0.000 0.435 307 R N 0.698 121.341 120.500 0.240 0.000 2.241 307 R HA -0.145 4.195 4.340 -0.000 0.000 0.224 307 R C 1.794 178.305 176.300 0.351 0.000 1.101 307 R CA 1.323 57.610 56.100 0.312 0.000 0.995 307 R CB -0.037 30.366 30.300 0.172 0.000 0.870 307 R HN 0.357 nan 8.270 nan 0.000 0.463 308 A N -0.784 122.158 122.820 0.204 0.000 2.030 308 A HA 0.151 4.471 4.320 -0.000 0.000 0.215 308 A C 1.692 179.279 177.584 0.006 0.000 1.164 308 A CA 0.969 53.066 52.037 0.101 0.000 0.697 308 A CB 0.157 19.205 19.000 0.079 0.000 0.827 308 A HN 0.418 nan 8.150 nan 0.000 0.457 309 G N -1.382 107.431 108.800 0.022 0.000 3.839 309 G HA2 0.189 4.149 3.960 -0.000 0.000 0.286 309 G HA3 0.189 4.149 3.960 -0.000 0.000 0.286 309 G C 1.005 175.821 174.900 -0.139 0.000 1.005 309 G CA 0.416 45.458 45.100 -0.096 0.000 0.824 309 G HN 0.632 nan 8.290 nan 0.000 0.489 310 W N 2.221 123.490 121.300 -0.052 0.000 2.363 310 W HA -0.164 4.496 4.660 -0.000 0.000 0.296 310 W C 1.449 177.910 176.519 -0.097 0.000 1.212 310 W CA 1.127 58.428 57.345 -0.074 0.000 1.260 310 W CB -0.853 28.583 29.460 -0.040 0.000 1.131 310 W HN 0.278 nan 8.180 nan 0.000 0.530 311 N N 1.476 119.303 118.700 -1.455 0.000 2.142 311 N HA -0.241 4.499 4.740 -0.000 0.000 0.186 311 N C 1.437 176.600 175.510 -0.579 0.000 1.023 311 N CA 1.953 54.215 53.050 -1.314 0.000 0.852 311 N CB -1.158 36.421 38.487 -1.514 0.000 0.998 311 N HN 0.398 nan 8.380 nan 0.000 0.424 312 E N 0.378 120.302 120.200 -0.460 0.000 2.107 312 E HA 0.042 4.392 4.350 -0.000 0.000 0.191 312 E C 2.185 178.635 176.600 -0.251 0.000 0.982 312 E CA 0.511 56.736 56.400 -0.292 0.000 0.809 312 E CB -0.048 29.516 29.700 -0.227 0.000 0.756 312 E HN 0.299 nan 8.360 nan 0.000 0.459 313 L N 0.729 121.800 121.223 -0.254 0.000 2.046 313 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 313 L C 2.393 179.098 176.870 -0.274 0.000 1.077 313 L CA 0.903 55.569 54.840 -0.290 0.000 0.747 313 L CB -0.331 41.537 42.059 -0.318 0.000 0.896 313 L HN 0.206 nan 8.230 nan 0.000 0.432 314 L N -0.544 120.563 121.223 -0.194 0.000 2.027 314 L HA -0.205 4.135 4.340 -0.000 0.000 0.206 314 L C 2.525 179.301 176.870 -0.158 0.000 1.074 314 L CA 1.523 56.280 54.840 -0.140 0.000 0.745 314 L CB -0.513 41.527 42.059 -0.032 0.000 0.898 314 L HN 0.268 nan 8.230 nan 0.000 0.433 315 I N 0.165 120.624 120.570 -0.184 0.000 2.361 315 I HA -0.264 3.906 4.170 -0.000 0.000 0.251 315 I C 2.809 178.828 176.117 -0.163 0.000 1.133 315 I CA 1.066 62.259 61.300 -0.179 0.000 1.413 315 I CB -0.393 37.488 38.000 -0.197 0.000 1.073 315 I HN 0.187 nan 8.210 nan 0.000 0.424 316 A N -0.002 122.715 122.820 -0.172 0.000 1.877 316 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 316 A C 2.506 180.013 177.584 -0.127 0.000 1.186 316 A CA 2.169 54.116 52.037 -0.151 0.000 0.620 316 A CB -0.754 18.140 19.000 -0.176 0.000 0.822 316 A HN 0.350 nan 8.150 nan 0.000 0.443 317 S N -0.332 115.272 115.700 -0.160 0.000 2.356 317 S HA -0.023 4.447 4.470 -0.000 0.000 0.223 317 S C 2.300 176.859 174.600 -0.068 0.000 1.032 317 S CA 1.193 59.319 58.200 -0.123 0.000 1.005 317 S CB -0.447 62.648 63.200 -0.175 0.000 0.867 317 S HN 0.787 nan 8.310 nan 0.000 0.449 318 A N 0.813 123.575 122.820 -0.097 0.000 1.969 318 A HA -0.035 4.285 4.320 -0.000 0.000 0.218 318 A C 2.300 179.819 177.584 -0.108 0.000 1.169 318 A CA 1.665 53.643 52.037 -0.098 0.000 0.635 318 A CB -0.699 18.233 19.000 -0.113 0.000 0.810 318 A HN 0.420 nan 8.150 nan 0.000 0.445 319 S N -1.660 113.977 115.700 -0.104 0.000 2.355 319 S HA -0.144 4.326 4.470 -0.000 0.000 0.222 319 S C 1.981 176.547 174.600 -0.057 0.000 1.031 319 S CA 1.044 59.179 58.200 -0.108 0.000 0.993 319 S CB -0.540 62.599 63.200 -0.102 0.000 0.859 319 S HN 0.784 nan 8.310 nan 0.000 0.453 320 H N 1.196 120.201 119.070 -0.108 0.000 2.353 320 H HA 0.014 4.570 4.556 -0.000 0.000 0.300 320 H C 2.438 177.721 175.328 -0.074 0.000 1.090 320 H CA 1.560 57.559 56.048 -0.082 0.000 1.327 320 H CB -0.062 29.656 29.762 -0.072 0.000 1.383 320 H HN 0.208 nan 8.280 nan 0.000 0.508 321 R N 0.311 120.784 120.500 -0.045 0.000 2.200 321 R HA -0.057 4.283 4.340 -0.000 0.000 0.234 321 R C 1.481 177.699 176.300 -0.137 0.000 1.127 321 R CA 1.371 57.418 56.100 -0.089 0.000 0.989 321 R CB 0.133 30.399 30.300 -0.056 0.000 0.869 321 R HN 0.146 nan 8.270 nan 0.000 0.459 322 S N -0.091 115.522 115.700 -0.145 0.000 2.577 322 S HA 0.150 4.620 4.470 -0.000 0.000 0.219 322 S C 1.391 175.910 174.600 -0.135 0.000 0.962 322 S CA -0.250 57.863 58.200 -0.146 0.000 0.921 322 S CB 0.171 63.278 63.200 -0.156 0.000 0.789 322 S HN 0.265 nan 8.310 nan 0.000 0.497 323 I N 1.889 122.357 120.570 -0.169 0.000 2.208 323 I HA -0.269 3.900 4.170 -0.000 0.000 0.245 323 I C 2.740 178.795 176.117 -0.104 0.000 1.097 323 I CA 1.221 62.428 61.300 -0.154 0.000 1.363 323 I CB -0.499 37.359 38.000 -0.237 0.000 1.051 323 I HN 0.356 nan 8.210 nan 0.000 0.413 324 A N 0.958 123.718 122.820 -0.099 0.000 1.834 324 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 324 A C 1.538 179.111 177.584 -0.018 0.000 1.203 324 A CA 1.677 53.684 52.037 -0.050 0.000 0.621 324 A CB -1.335 17.642 19.000 -0.038 0.000 0.841 324 A HN 0.259 nan 8.150 nan 0.000 0.446 325 V N -2.092 117.815 119.914 -0.010 0.000 3.672 325 V HA 0.245 4.365 4.120 -0.000 0.000 0.301 325 V C 0.215 176.320 176.094 0.019 0.000 1.123 325 V CA 0.437 62.761 62.300 0.040 0.000 1.210 325 V CB 0.108 31.952 31.823 0.035 0.000 1.089 325 V HN 0.625 nan 8.190 nan 0.000 0.491 326 K N -0.110 120.320 120.400 0.050 0.000 2.501 326 K HA 0.308 4.628 4.320 -0.000 0.000 0.252 326 K C -0.631 175.975 176.600 0.009 0.000 0.934 326 K CA -0.271 56.029 56.287 0.023 0.000 0.797 326 K CB 1.441 33.960 32.500 0.032 0.000 1.270 326 K HN 0.965 nan 8.250 nan 0.000 0.431 327 D N 0.736 121.114 120.400 -0.037 0.000 3.012 327 D HA -0.167 4.473 4.640 -0.000 0.000 0.222 327 D C -0.214 175.984 176.300 -0.169 0.000 1.167 327 D CA 1.889 55.812 54.000 -0.127 0.000 0.854 327 D CB -0.726 39.960 40.800 -0.191 0.000 1.107 327 D HN 0.876 nan 8.370 nan 0.000 0.421 328 G N -1.161 107.636 108.800 -0.005 0.000 2.554 328 G HA2 0.610 4.570 3.960 -0.000 0.000 0.306 328 G HA3 0.610 4.570 3.960 -0.000 0.000 0.306 328 G C -1.447 173.475 174.900 0.036 0.000 1.320 328 G CA -0.772 44.421 45.100 0.155 0.000 0.800 328 G HN 0.093 nan 8.290 nan 0.000 0.481 329 I N 0.238 120.872 120.570 0.106 0.000 2.498 329 I HA 0.395 4.565 4.170 -0.000 0.000 0.290 329 I C -0.861 175.214 176.117 -0.069 0.000 1.032 329 I CA -0.823 60.435 61.300 -0.070 0.000 1.073 329 I CB 2.293 40.183 38.000 -0.184 0.000 1.251 329 I HN 0.416 nan 8.210 nan 0.000 0.426 330 L N 7.993 129.104 121.223 -0.185 0.000 2.268 330 L HA 0.495 4.835 4.340 -0.000 0.000 0.289 330 L C -0.660 176.124 176.870 -0.143 0.000 1.064 330 L CA 0.179 54.847 54.840 -0.286 0.000 0.824 330 L CB 0.122 41.941 42.059 -0.400 0.000 1.202 330 L HN 0.435 nan 8.230 nan 0.000 0.433 331 L N 4.373 125.550 121.223 -0.077 0.000 2.476 331 L HA 0.278 4.618 4.340 -0.000 0.000 0.255 331 L C 1.760 178.611 176.870 -0.033 0.000 1.218 331 L CA 0.162 54.983 54.840 -0.033 0.000 0.819 331 L CB 0.349 42.416 42.059 0.012 0.000 1.119 331 L HN 0.814 nan 8.230 nan 0.000 0.485 332 A N -0.114 122.696 122.820 -0.018 0.000 2.172 332 A HA -0.101 4.219 4.320 -0.000 0.000 0.216 332 A C 1.832 179.417 177.584 0.002 0.000 1.154 332 A CA 1.515 53.545 52.037 -0.011 0.000 0.701 332 A CB -0.886 18.112 19.000 -0.004 0.000 0.789 332 A HN 0.902 nan 8.150 nan 0.000 0.465 333 T N -4.807 109.752 114.554 0.009 0.000 3.129 333 T HA 0.399 4.749 4.350 -0.000 0.000 0.251 333 T C 1.450 176.166 174.700 0.027 0.000 1.117 333 T CA 1.031 63.142 62.100 0.018 0.000 1.034 333 T CB 0.188 69.071 68.868 0.026 0.000 0.968 333 T HN 1.512 nan 8.240 nan 0.000 0.526 334 G N 1.124 109.936 108.800 0.021 0.000 2.195 334 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.246 334 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.246 334 G C -0.036 174.923 174.900 0.098 0.000 0.984 334 G CA -0.042 45.084 45.100 0.043 0.000 0.633 334 G HN 0.587 nan 8.290 nan 0.000 0.525 335 L N 1.057 122.332 121.223 0.087 0.000 2.397 335 L HA 0.509 4.849 4.340 -0.000 0.000 0.271 335 L C 0.534 177.493 176.870 0.148 0.000 1.148 335 L CA -0.795 54.135 54.840 0.149 0.000 0.825 335 L CB 0.632 42.753 42.059 0.103 0.000 1.117 335 L HN 0.158 nan 8.230 nan 0.000 0.456 336 H N 1.345 120.451 119.070 0.059 0.000 2.552 336 H HA 0.344 4.900 4.556 -0.000 0.000 0.311 336 H C -0.643 174.750 175.328 0.109 0.000 1.071 336 H CA -0.391 55.705 56.048 0.080 0.000 1.307 336 H CB 1.412 31.220 29.762 0.077 0.000 1.416 336 H HN 0.135 nan 8.280 nan 0.000 0.464 337 V N 4.957 125.006 119.914 0.226 0.000 2.311 337 V HA 0.068 4.188 4.120 -0.000 0.000 0.275 337 V C 0.344 176.588 176.094 0.251 0.000 1.022 337 V CA -0.702 61.724 62.300 0.210 0.000 0.830 337 V CB 0.431 32.381 31.823 0.211 0.000 1.012 337 V HN 0.787 nan 8.190 nan 0.000 0.452 338 H N 5.610 124.724 119.070 0.072 0.000 2.615 338 H HA 0.172 4.728 4.556 -0.000 0.000 0.363 338 H C 1.474 176.712 175.328 -0.151 0.000 1.148 338 H CA -0.049 56.033 56.048 0.057 0.000 1.401 338 H CB 1.179 30.963 29.762 0.037 0.000 1.461 338 H HN 0.722 nan 8.280 nan 0.000 0.588 339 R N 2.825 123.204 120.500 -0.202 0.000 2.159 339 R HA -0.158 4.182 4.340 -0.000 0.000 0.237 339 R C 1.083 177.403 176.300 0.033 0.000 1.131 339 R CA 1.885 57.851 56.100 -0.223 0.000 0.982 339 R CB -0.396 29.978 30.300 0.122 0.000 0.868 339 R HN 0.627 nan 8.270 nan 0.000 0.453 340 N N 0.456 119.335 118.700 0.300 0.000 2.309 340 N HA -0.105 4.635 4.740 -0.000 0.000 0.182 340 N C 1.595 177.134 175.510 0.047 0.000 1.018 340 N CA 0.976 54.127 53.050 0.170 0.000 0.876 340 N CB -0.015 38.530 38.487 0.097 0.000 0.972 340 N HN 0.207 nan 8.380 nan 0.000 0.434 341 S N 0.484 116.172 115.700 -0.020 0.000 2.368 341 S HA -0.012 4.458 4.470 -0.000 0.000 0.224 341 S C 2.062 176.567 174.600 -0.158 0.000 1.029 341 S CA 0.945 59.101 58.200 -0.073 0.000 0.988 341 S CB -0.119 63.046 63.200 -0.059 0.000 0.838 341 S HN 0.422 nan 8.310 nan 0.000 0.462 342 A N 0.834 123.417 122.820 -0.394 0.000 1.845 342 A HA -0.144 4.176 4.320 -0.000 0.000 0.215 342 A C 1.705 179.127 177.584 -0.270 0.000 1.195 342 A CA 2.040 53.790 52.037 -0.479 0.000 0.616 342 A CB -1.288 17.088 19.000 -1.040 0.000 0.832 342 A HN 0.665 nan 8.150 nan 0.000 0.443 343 H N -0.361 118.610 119.070 -0.164 0.000 2.489 343 H HA -0.079 4.477 4.556 -0.000 0.000 0.295 343 H C 2.485 177.779 175.328 -0.057 0.000 1.082 343 H CA 1.478 57.481 56.048 -0.075 0.000 1.295 343 H CB 0.028 29.760 29.762 -0.050 0.000 1.380 343 H HN 0.593 nan 8.280 nan 0.000 0.548 344 S N -0.142 115.573 115.700 0.025 0.000 2.414 344 S HA 0.032 4.502 4.470 -0.000 0.000 0.227 344 S C 1.903 176.491 174.600 -0.020 0.000 1.022 344 S CA 0.529 58.730 58.200 0.003 0.000 0.958 344 S CB 0.014 63.208 63.200 -0.009 0.000 0.797 344 S HN 0.396 nan 8.310 nan 0.000 0.493 345 A N -0.427 122.379 122.820 -0.022 0.000 2.507 345 A HA 0.623 4.943 4.320 -0.000 0.000 0.270 345 A C 1.484 179.075 177.584 0.011 0.000 1.318 345 A CA 0.372 52.406 52.037 -0.004 0.000 0.924 345 A CB -1.095 17.955 19.000 0.083 0.000 1.061 345 A HN 1.356 nan 8.150 nan 0.000 0.516 346 G N -0.988 107.798 108.800 -0.022 0.000 2.220 346 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.269 346 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.269 346 G C 0.940 175.837 174.900 -0.005 0.000 0.977 346 G CA 1.073 46.174 45.100 0.002 0.000 0.634 346 G HN 1.646 nan 8.290 nan 0.000 0.539 347 V N -1.089 118.762 119.914 -0.105 0.000 3.249 347 V HA 0.670 4.790 4.120 -0.000 0.000 0.338 347 V C 2.039 177.979 176.094 -0.258 0.000 1.363 347 V CA 1.045 63.190 62.300 -0.258 0.000 1.205 347 V CB -0.120 31.545 31.823 -0.263 0.000 1.164 347 V HN 0.727 nan 8.190 nan 0.000 0.458 348 G N 0.922 109.470 108.800 -0.420 0.000 2.432 348 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.219 348 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.219 348 G C 1.548 176.161 174.900 -0.479 0.000 1.135 348 G CA 1.160 45.663 45.100 -0.994 0.000 0.767 348 G HN 0.807 nan 8.290 nan 0.000 0.550 349 A N 0.769 123.481 122.820 -0.179 0.000 1.873 349 A HA 0.080 4.400 4.320 -0.000 0.000 0.215 349 A C 2.323 179.904 177.584 -0.004 0.000 1.186 349 A CA 1.432 53.461 52.037 -0.014 0.000 0.616 349 A CB -0.340 18.681 19.000 0.036 0.000 0.823 349 A HN 0.284 nan 8.150 nan 0.000 0.442 350 I N -1.583 118.967 120.570 -0.033 0.000 2.127 350 I HA -0.241 3.929 4.170 -0.000 0.000 0.241 350 I C 2.204 178.307 176.117 -0.023 0.000 1.075 350 I CA 1.470 62.745 61.300 -0.042 0.000 1.334 350 I CB -0.755 37.182 38.000 -0.105 0.000 1.040 350 I HN 0.360 nan 8.210 nan 0.000 0.405 351 F N 1.712 121.559 119.950 -0.172 0.000 2.027 351 F HA -0.359 4.168 4.527 -0.000 0.000 0.297 351 F C 2.429 178.173 175.800 -0.092 0.000 1.129 351 F CA 2.333 60.247 58.000 -0.144 0.000 1.195 351 F CB -0.524 38.373 39.000 -0.171 0.000 0.960 351 F HN 0.144 nan 8.300 nan 0.000 0.485 352 D N -0.505 119.996 120.400 0.168 0.000 2.158 352 D HA -0.214 4.425 4.640 -0.000 0.000 0.197 352 D C 2.388 178.689 176.300 0.001 0.000 0.995 352 D CA 1.334 55.396 54.000 0.104 0.000 0.846 352 D CB -0.435 40.449 40.800 0.138 0.000 0.941 352 D HN 0.276 nan 8.370 nan 0.000 0.456 353 R N 0.086 120.574 120.500 -0.019 0.000 2.075 353 R HA -0.053 4.286 4.340 -0.000 0.000 0.232 353 R C 2.339 178.580 176.300 -0.098 0.000 1.126 353 R CA 0.498 56.570 56.100 -0.047 0.000 0.963 353 R CB -0.155 30.122 30.300 -0.038 0.000 0.858 353 R HN 0.019 nan 8.270 nan 0.000 0.435 354 V N 0.879 120.696 119.914 -0.161 0.000 2.295 354 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 354 V C 2.099 178.066 176.094 -0.211 0.000 1.049 354 V CA 1.468 63.636 62.300 -0.221 0.000 1.024 354 V CB -0.416 31.192 31.823 -0.358 0.000 0.648 354 V HN 0.235 nan 8.190 nan 0.000 0.447 355 L N 0.685 121.765 121.223 -0.238 0.000 2.012 355 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 355 L C 2.810 179.618 176.870 -0.103 0.000 1.073 355 L CA 2.897 57.631 54.840 -0.178 0.000 0.748 355 L CB -1.413 40.566 42.059 -0.134 0.000 0.891 355 L HN 0.675 nan 8.230 nan 0.000 0.431 356 T N -4.702 109.809 114.554 -0.073 0.000 3.009 356 T HA -0.039 4.311 4.350 -0.000 0.000 0.258 356 T C 1.596 176.265 174.700 -0.051 0.000 1.063 356 T CA 0.842 62.913 62.100 -0.049 0.000 1.139 356 T CB -0.132 68.721 68.868 -0.025 0.000 0.890 356 T HN 0.371 nan 8.240 nan 0.000 0.471 357 E N -0.227 119.937 120.200 -0.061 0.000 2.400 357 E HA 0.234 4.584 4.350 -0.000 0.000 0.195 357 E C 1.029 177.590 176.600 -0.066 0.000 1.012 357 E CA -0.000 56.365 56.400 -0.057 0.000 0.875 357 E CB 0.313 29.980 29.700 -0.055 0.000 0.859 357 E HN 0.273 nan 8.360 nan 0.000 0.498 358 L N -1.004 120.170 121.223 -0.082 0.000 3.087 358 L HA 0.074 4.414 4.340 -0.000 0.000 0.169 358 L C 1.993 178.817 176.870 -0.076 0.000 1.276 358 L CA 0.501 55.292 54.840 -0.083 0.000 0.865 358 L CB -0.959 41.035 42.059 -0.107 0.000 1.368 358 L HN -0.101 nan 8.230 nan 0.000 0.548 359 V N -0.060 119.792 119.914 -0.103 0.000 2.233 359 V HA -0.366 3.754 4.120 -0.000 0.000 0.252 359 V C 2.732 178.781 176.094 -0.076 0.000 1.063 359 V CA 2.425 64.665 62.300 -0.100 0.000 1.032 359 V CB -0.889 30.853 31.823 -0.135 0.000 0.645 359 V HN 0.638 nan 8.190 nan 0.000 0.446 360 S N -1.131 114.527 115.700 -0.071 0.000 2.419 360 S HA -0.192 4.278 4.470 -0.000 0.000 0.233 360 S C 1.962 176.538 174.600 -0.041 0.000 1.016 360 S CA 1.307 59.476 58.200 -0.052 0.000 0.974 360 S CB -0.199 62.974 63.200 -0.045 0.000 0.786 360 S HN 0.551 nan 8.310 nan 0.000 0.492 361 K N 0.662 121.038 120.400 -0.041 0.000 2.137 361 K HA 0.156 4.476 4.320 -0.000 0.000 0.202 361 K C 2.159 178.745 176.600 -0.025 0.000 1.052 361 K CA 1.004 57.271 56.287 -0.033 0.000 0.961 361 K CB -0.446 32.031 32.500 -0.037 0.000 0.741 361 K HN 0.503 nan 8.250 nan 0.000 0.452 362 M N 0.336 119.926 119.600 -0.018 0.000 2.117 362 M HA -0.128 4.352 4.480 -0.000 0.000 0.262 362 M C 2.442 178.742 176.300 0.001 0.000 1.065 362 M CA 1.514 56.823 55.300 0.015 0.000 1.114 362 M CB -0.359 32.276 32.600 0.058 0.000 1.361 362 M HN 0.061 nan 8.290 nan 0.000 0.408 363 R N 0.829 121.310 120.500 -0.031 0.000 2.073 363 R HA -0.171 4.169 4.340 -0.000 0.000 0.234 363 R C 1.480 177.768 176.300 -0.021 0.000 1.134 363 R CA 2.109 58.185 56.100 -0.040 0.000 0.952 363 R CB -0.254 30.015 30.300 -0.051 0.000 0.850 363 R HN 0.209 nan 8.270 nan 0.000 0.433 364 D N 0.589 120.976 120.400 -0.021 0.000 2.221 364 D HA -0.184 4.456 4.640 -0.000 0.000 0.204 364 D C 1.685 177.978 176.300 -0.013 0.000 0.982 364 D CA 1.859 55.850 54.000 -0.015 0.000 0.857 364 D CB -0.019 40.770 40.800 -0.018 0.000 0.934 364 D HN 0.564 nan 8.370 nan 0.000 0.475 365 M N -1.387 118.203 119.600 -0.017 0.000 2.333 365 M HA 0.227 4.707 4.480 -0.000 0.000 0.257 365 M C -0.595 175.692 176.300 -0.022 0.000 1.078 365 M CA -0.056 55.227 55.300 -0.029 0.000 1.005 365 M CB 0.346 32.918 32.600 -0.047 0.000 1.444 365 M HN -0.283 nan 8.290 nan 0.000 0.496 366 Q N 1.849 121.653 119.800 0.007 0.000 2.453 366 Q HA -0.151 4.189 4.340 -0.000 0.000 0.330 366 Q C -0.347 175.694 176.000 0.069 0.000 1.417 366 Q CA 0.702 56.530 55.803 0.041 0.000 0.902 366 Q CB -1.817 26.959 28.738 0.063 0.000 1.154 366 Q HN 0.783 nan 8.270 nan 0.000 0.395 367 M N 2.568 122.221 119.600 0.087 0.000 2.356 367 M HA 0.032 4.512 4.480 -0.000 0.000 0.348 367 M C 0.494 176.942 176.300 0.246 0.000 1.595 367 M CA 0.328 55.694 55.300 0.110 0.000 1.095 367 M CB 0.288 32.951 32.600 0.106 0.000 1.963 367 M HN 0.324 nan 8.290 nan 0.000 0.459 368 D N 3.928 124.450 120.400 0.204 0.000 2.398 368 D HA 0.085 4.725 4.640 -0.000 0.000 0.247 368 D C 0.422 176.778 176.300 0.092 0.000 1.227 368 D CA -0.356 53.785 54.000 0.236 0.000 0.980 368 D CB 0.704 41.681 40.800 0.296 0.000 1.106 368 D HN 0.553 nan 8.370 nan 0.000 0.493 369 K N -1.172 119.284 120.400 0.094 0.000 2.362 369 K HA -0.059 4.261 4.320 -0.000 0.000 0.200 369 K C 1.643 178.187 176.600 -0.092 0.000 1.046 369 K CA 1.157 57.415 56.287 -0.048 0.000 0.952 369 K CB -0.150 32.387 32.500 0.062 0.000 0.753 369 K HN 0.512 nan 8.250 nan 0.000 0.466 370 T N 0.234 114.746 114.554 -0.069 0.000 2.732 370 T HA -0.075 4.275 4.350 -0.000 0.000 0.261 370 T C 1.308 175.884 174.700 -0.208 0.000 1.040 370 T CA 1.236 63.222 62.100 -0.191 0.000 1.145 370 T CB -0.147 68.467 68.868 -0.424 0.000 0.866 370 T HN 0.315 nan 8.240 nan 0.000 0.427 371 E N 0.961 121.074 120.200 -0.144 0.000 2.038 371 E HA -0.129 4.221 4.350 -0.000 0.000 0.195 371 E C 2.176 178.727 176.600 -0.082 0.000 1.000 371 E CA 1.033 57.396 56.400 -0.061 0.000 0.803 371 E CB -0.369 29.356 29.700 0.042 0.000 0.750 371 E HN 0.230 nan 8.360 nan 0.000 0.448 372 L N 0.909 122.027 121.223 -0.176 0.000 2.013 372 L HA -0.152 4.188 4.340 -0.000 0.000 0.212 372 L C 2.223 179.014 176.870 -0.132 0.000 1.073 372 L CA 2.417 57.117 54.840 -0.233 0.000 0.753 372 L CB -0.858 40.881 42.059 -0.534 0.000 0.890 372 L HN 0.141 nan 8.230 nan 0.000 0.432 373 G N -1.288 107.452 108.800 -0.100 0.000 2.440 373 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.218 373 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.218 373 G C 1.573 176.508 174.900 0.059 0.000 1.154 373 G CA 1.009 46.120 45.100 0.019 0.000 0.767 373 G HN 0.562 nan 8.290 nan 0.000 0.552 374 C N 0.193 119.500 119.300 0.011 0.000 2.413 374 C HA 0.022 4.482 4.460 -0.000 0.000 0.277 374 C C 2.937 177.975 174.990 0.081 0.000 1.228 374 C CA 0.718 59.769 59.018 0.055 0.000 1.731 374 C CB -1.133 26.640 27.740 0.055 0.000 2.042 374 C HN 0.455 nan 8.230 nan 0.000 0.468 375 L N 0.158 121.412 121.223 0.052 0.000 2.043 375 L HA -0.232 4.107 4.340 -0.000 0.000 0.212 375 L C 2.884 179.767 176.870 0.022 0.000 1.075 375 L CA 1.666 56.531 54.840 0.042 0.000 0.752 375 L CB -0.677 41.380 42.059 -0.004 0.000 0.891 375 L HN 0.390 nan 8.230 nan 0.000 0.432 376 R N -0.329 120.175 120.500 0.006 0.000 2.081 376 R HA -0.161 4.179 4.340 -0.000 0.000 0.235 376 R C 2.441 178.809 176.300 0.113 0.000 1.131 376 R CA 1.391 57.483 56.100 -0.012 0.000 0.960 376 R CB -0.511 29.730 30.300 -0.098 0.000 0.856 376 R HN 0.382 nan 8.270 nan 0.000 0.436 377 A N 1.119 124.037 122.820 0.164 0.000 1.940 377 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 377 A C 2.130 179.701 177.584 -0.022 0.000 1.176 377 A CA 1.286 53.342 52.037 0.032 0.000 0.631 377 A CB -0.491 18.540 19.000 0.051 0.000 0.814 377 A HN 0.212 nan 8.150 nan 0.000 0.446 378 I N -0.652 119.952 120.570 0.057 0.000 2.315 378 I HA -0.186 3.984 4.170 -0.000 0.000 0.248 378 I C 2.189 178.323 176.117 0.030 0.000 1.117 378 I CA 0.909 62.238 61.300 0.048 0.000 1.404 378 I CB -0.116 37.932 38.000 0.080 0.000 1.071 378 I HN 0.151 nan 8.210 nan 0.000 0.419 379 V N 0.529 120.448 119.914 0.008 0.000 2.667 379 V HA -0.209 3.911 4.120 -0.000 0.000 0.252 379 V C 2.199 178.275 176.094 -0.029 0.000 1.065 379 V CA 1.138 63.429 62.300 -0.014 0.000 1.083 379 V CB -0.185 31.608 31.823 -0.050 0.000 0.692 379 V HN 0.348 nan 8.190 nan 0.000 0.468 380 L N -0.114 121.059 121.223 -0.083 0.000 2.005 380 L HA 0.032 4.372 4.340 -0.000 0.000 0.207 380 L C 1.202 177.988 176.870 -0.141 0.000 1.072 380 L CA 1.755 56.486 54.840 -0.182 0.000 0.744 380 L CB -0.555 41.245 42.059 -0.432 0.000 0.895 380 L HN 0.272 nan 8.230 nan 0.000 0.433 381 F N 1.369 121.358 119.950 0.065 0.000 2.678 381 F HA 0.124 4.651 4.527 -0.000 0.000 0.358 381 F C 0.551 176.365 175.800 0.023 0.000 1.256 381 F CA -0.532 57.502 58.000 0.055 0.000 1.278 381 F CB -0.873 38.138 39.000 0.018 0.000 1.681 381 F HN 0.146 nan 8.300 nan 0.000 0.661 382 N N 4.195 123.002 118.700 0.178 0.000 2.415 382 N HA 0.123 4.863 4.740 -0.000 0.000 0.246 382 N C -1.490 174.087 175.510 0.111 0.000 1.078 382 N CA -2.486 50.631 53.050 0.112 0.000 0.942 382 N CB 0.959 39.491 38.487 0.075 0.000 1.140 382 N HN 0.064 nan 8.380 nan 0.000 0.501 383 P HA -0.020 nan 4.420 nan 0.000 0.230 383 P C -0.229 177.104 177.300 0.055 0.000 1.158 383 P CA 0.925 64.066 63.100 0.068 0.000 0.769 383 P CB 0.565 32.295 31.700 0.050 0.000 0.807 384 D N -0.834 119.598 120.400 0.055 0.000 2.349 384 D HA 0.050 4.690 4.640 -0.000 0.000 0.214 384 D C 0.351 176.677 176.300 0.044 0.000 1.063 384 D CA 0.222 54.248 54.000 0.044 0.000 0.847 384 D CB 0.100 40.923 40.800 0.038 0.000 0.933 384 D HN 0.082 nan 8.370 nan 0.000 0.513 385 S N 1.415 117.148 115.700 0.055 0.000 2.558 385 S HA -0.039 4.430 4.470 -0.000 0.000 0.293 385 S C 0.579 175.208 174.600 0.049 0.000 1.292 385 S CA 0.154 58.388 58.200 0.056 0.000 1.063 385 S CB 1.384 64.630 63.200 0.076 0.000 0.831 385 S HN 0.073 nan 8.310 nan 0.000 0.499 386 K N 1.388 121.814 120.400 0.044 0.000 2.322 386 K HA 0.311 4.631 4.320 -0.000 0.000 0.283 386 K C 1.074 177.696 176.600 0.037 0.000 1.042 386 K CA 0.671 56.980 56.287 0.036 0.000 0.958 386 K CB 0.565 33.084 32.500 0.032 0.000 0.984 386 K HN 0.987 nan 8.250 nan 0.000 0.473 387 G N 2.727 111.545 108.800 0.031 0.000 2.141 387 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.231 387 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.231 387 G C -0.251 174.666 174.900 0.028 0.000 0.984 387 G CA -0.430 44.686 45.100 0.027 0.000 0.660 387 G HN 0.448 nan 8.290 nan 0.000 0.525 388 L N 1.753 122.995 121.223 0.032 0.000 2.410 388 L HA 0.513 4.853 4.340 -0.000 0.000 0.273 388 L C 2.007 178.889 176.870 0.019 0.000 1.152 388 L CA 1.059 55.919 54.840 0.032 0.000 0.855 388 L CB 1.186 43.269 42.059 0.041 0.000 1.129 388 L HN 0.458 nan 8.230 nan 0.000 0.463 389 S N 3.939 119.646 115.700 0.012 0.000 2.338 389 S HA -0.083 4.387 4.470 -0.000 0.000 0.218 389 S C 0.927 175.526 174.600 -0.002 0.000 1.032 389 S CA 1.028 59.229 58.200 0.002 0.000 0.999 389 S CB -0.072 63.125 63.200 -0.007 0.000 0.905 389 S HN 0.699 nan 8.310 nan 0.000 0.439 390 N N 1.562 120.259 118.700 -0.005 0.000 2.841 390 N HA 0.432 5.172 4.740 -0.000 0.000 0.257 390 N C -2.148 173.357 175.510 -0.007 0.000 1.396 390 N CA -2.336 50.708 53.050 -0.011 0.000 0.823 390 N CB 1.608 40.080 38.487 -0.025 0.000 1.162 390 N HN 0.133 nan 8.380 nan 0.000 0.503 391 P HA -0.207 nan 4.420 nan 0.000 0.216 391 P C 1.098 178.396 177.300 -0.004 0.000 1.153 391 P CA 1.233 64.340 63.100 0.012 0.000 0.858 391 P CB 0.215 31.926 31.700 0.017 0.000 0.789 392 A N 0.444 123.257 122.820 -0.013 0.000 1.927 392 A HA -0.271 4.049 4.320 -0.000 0.000 0.220 392 A C 2.400 179.954 177.584 -0.050 0.000 1.185 392 A CA 2.188 54.210 52.037 -0.025 0.000 0.639 392 A CB -1.536 17.450 19.000 -0.024 0.000 0.820 392 A HN 0.261 nan 8.150 nan 0.000 0.451 393 E N -0.527 119.637 120.200 -0.060 0.000 2.110 393 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 393 E C 1.920 178.438 176.600 -0.138 0.000 0.988 393 E CA 1.309 57.650 56.400 -0.099 0.000 0.804 393 E CB -0.090 29.555 29.700 -0.092 0.000 0.745 393 E HN 0.387 nan 8.360 nan 0.000 0.458 394 V N 1.026 120.891 119.914 -0.083 0.000 2.270 394 V HA -0.241 3.879 4.120 -0.000 0.000 0.245 394 V C 2.394 178.430 176.094 -0.097 0.000 1.043 394 V CA 2.203 64.460 62.300 -0.071 0.000 1.014 394 V CB -0.564 31.300 31.823 0.069 0.000 0.645 394 V HN 0.362 nan 8.190 nan 0.000 0.447 395 E N 0.518 120.691 120.200 -0.045 0.000 2.118 395 E HA -0.239 4.110 4.350 -0.000 0.000 0.195 395 E C 2.124 178.672 176.600 -0.086 0.000 0.992 395 E CA 1.493 57.870 56.400 -0.039 0.000 0.804 395 E CB -0.289 29.408 29.700 -0.004 0.000 0.741 395 E HN 0.555 nan 8.360 nan 0.000 0.458 396 A N 0.714 123.468 122.820 -0.110 0.000 1.902 396 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 396 A C 2.179 179.650 177.584 -0.188 0.000 1.181 396 A CA 1.373 53.336 52.037 -0.123 0.000 0.623 396 A CB -0.632 18.291 19.000 -0.129 0.000 0.818 396 A HN 0.342 nan 8.150 nan 0.000 0.443 397 L N -1.081 119.947 121.223 -0.325 0.000 2.109 397 L HA -0.122 4.218 4.340 -0.000 0.000 0.207 397 L C 2.732 179.390 176.870 -0.353 0.000 1.086 397 L CA 1.582 56.120 54.840 -0.504 0.000 0.760 397 L CB -0.399 40.962 42.059 -1.163 0.000 0.910 397 L HN 0.490 nan 8.230 nan 0.000 0.437 398 R N 0.592 120.940 120.500 -0.254 0.000 2.081 398 R HA -0.221 4.119 4.340 -0.000 0.000 0.235 398 R C 2.040 178.108 176.300 -0.387 0.000 1.131 398 R CA 1.775 57.765 56.100 -0.185 0.000 0.960 398 R CB -0.120 30.076 30.300 -0.174 0.000 0.856 398 R HN 0.318 nan 8.270 nan 0.000 0.436 399 E N 0.036 120.099 120.200 -0.229 0.000 2.204 399 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 399 E C 1.830 178.456 176.600 0.043 0.000 0.990 399 E CA 1.287 57.664 56.400 -0.038 0.000 0.821 399 E CB 0.195 29.929 29.700 0.057 0.000 0.750 399 E HN 0.298 nan 8.360 nan 0.000 0.477 400 K N -0.343 120.043 120.400 -0.024 0.000 2.062 400 K HA -0.087 4.233 4.320 -0.000 0.000 0.205 400 K C 1.924 178.567 176.600 0.072 0.000 1.051 400 K CA 0.953 57.252 56.287 0.020 0.000 0.941 400 K CB 0.130 32.620 32.500 -0.016 0.000 0.719 400 K HN -0.026 nan 8.250 nan 0.000 0.440 401 V N 0.454 120.407 119.914 0.064 0.000 2.407 401 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 401 V C 1.914 178.150 176.094 0.236 0.000 1.055 401 V CA 1.514 63.890 62.300 0.128 0.000 1.049 401 V CB -0.641 31.260 31.823 0.130 0.000 0.662 401 V HN 0.232 nan 8.190 nan 0.000 0.455 402 Y N 1.026 121.439 120.300 0.189 0.000 2.128 402 Y HA -0.207 4.343 4.550 -0.000 0.000 0.284 402 Y C 2.631 178.600 175.900 0.115 0.000 1.154 402 Y CA 0.978 59.255 58.100 0.293 0.000 1.149 402 Y CB -1.383 37.244 38.460 0.278 0.000 0.976 402 Y HN 0.211 nan 8.280 nan 0.000 0.505 403 A N -0.836 122.123 122.820 0.232 0.000 1.877 403 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 403 A C 2.559 180.153 177.584 0.017 0.000 1.186 403 A CA 2.159 54.238 52.037 0.071 0.000 0.620 403 A CB -1.032 18.012 19.000 0.073 0.000 0.822 403 A HN 0.407 nan 8.150 nan 0.000 0.443 404 S N -0.597 115.144 115.700 0.069 0.000 2.345 404 S HA -0.121 4.349 4.470 -0.000 0.000 0.220 404 S C 1.895 176.544 174.600 0.082 0.000 1.031 404 S CA 1.358 59.602 58.200 0.072 0.000 0.996 404 S CB -0.512 62.739 63.200 0.084 0.000 0.882 404 S HN 0.477 nan 8.310 nan 0.000 0.445 405 L N 2.129 123.417 121.223 0.108 0.000 2.013 405 L HA -0.147 4.193 4.340 -0.000 0.000 0.212 405 L C 2.270 179.149 176.870 0.015 0.000 1.073 405 L CA 2.116 57.050 54.840 0.156 0.000 0.753 405 L CB -0.785 41.480 42.059 0.343 0.000 0.890 405 L HN 0.402 nan 8.230 nan 0.000 0.432 406 E N -0.927 118.976 120.200 -0.494 0.000 2.072 406 E HA -0.198 4.152 4.350 -0.000 0.000 0.191 406 E C 2.103 178.549 176.600 -0.256 0.000 0.985 406 E CA 1.059 56.939 56.400 -0.867 0.000 0.801 406 E CB -0.194 28.615 29.700 -1.486 0.000 0.750 406 E HN 0.592 nan 8.360 nan 0.000 0.452 407 A N 0.656 123.397 122.820 -0.131 0.000 1.865 407 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 407 A C 2.126 179.766 177.584 0.094 0.000 1.191 407 A CA 1.759 53.788 52.037 -0.014 0.000 0.623 407 A CB -1.263 17.745 19.000 0.015 0.000 0.826 407 A HN 0.629 nan 8.150 nan 0.000 0.444 408 Y N 0.280 120.604 120.300 0.041 0.000 2.114 408 Y HA -0.326 4.224 4.550 -0.000 0.000 0.282 408 Y C 2.526 178.525 175.900 0.164 0.000 1.165 408 Y CA 1.842 60.015 58.100 0.122 0.000 1.148 408 Y CB -0.728 37.801 38.460 0.115 0.000 0.972 408 Y HN 0.380 nan 8.280 nan 0.000 0.504 409 C N 1.032 120.476 119.300 0.240 0.000 2.432 409 C HA -0.105 4.355 4.460 -0.000 0.000 0.280 409 C C 2.554 177.627 174.990 0.138 0.000 1.353 409 C CA 0.981 60.136 59.018 0.229 0.000 1.766 409 C CB -0.877 27.009 27.740 0.244 0.000 1.924 409 C HN 0.520 nan 8.230 nan 0.000 0.509 410 K N -0.172 120.271 120.400 0.070 0.000 2.076 410 K HA -0.096 4.224 4.320 -0.000 0.000 0.204 410 K C 1.916 178.554 176.600 0.063 0.000 1.051 410 K CA 1.023 57.343 56.287 0.054 0.000 0.949 410 K CB -0.458 32.052 32.500 0.017 0.000 0.726 410 K HN 0.523 nan 8.250 nan 0.000 0.443 411 H N 2.119 121.129 119.070 -0.100 0.000 2.253 411 H HA -0.028 4.528 4.556 -0.000 0.000 0.299 411 H C 1.900 177.088 175.328 -0.232 0.000 1.064 411 H CA 1.754 57.712 56.048 -0.151 0.000 1.264 411 H CB -0.002 29.659 29.762 -0.168 0.000 1.371 411 H HN -0.084 nan 8.280 nan 0.000 0.493 412 K N -0.732 119.370 120.400 -0.496 0.000 2.211 412 K HA -0.120 4.200 4.320 -0.000 0.000 0.203 412 K C -0.064 176.092 176.600 -0.740 0.000 1.050 412 K CA 1.046 56.864 56.287 -0.781 0.000 0.945 412 K CB 0.136 31.968 32.500 -1.113 0.000 0.732 412 K HN 0.356 nan 8.250 nan 0.000 0.451 413 Y N -0.352 119.857 120.300 -0.152 0.000 2.473 413 Y HA 0.209 4.759 4.550 -0.000 0.000 0.345 413 Y C -1.957 173.925 175.900 -0.029 0.000 0.932 413 Y CA -2.068 55.991 58.100 -0.067 0.000 1.124 413 Y CB 0.955 39.397 38.460 -0.031 0.000 1.162 413 Y HN 0.052 nan 8.280 nan 0.000 0.629 414 P HA -0.229 nan 4.420 nan 0.000 0.217 414 P C 0.510 177.845 177.300 0.057 0.000 1.148 414 P CA 1.759 64.889 63.100 0.051 0.000 0.834 414 P CB 0.419 32.132 31.700 0.022 0.000 0.783 415 E N -0.364 119.874 120.200 0.063 0.000 2.418 415 E HA -0.102 4.248 4.350 -0.000 0.000 0.197 415 E C 0.806 177.444 176.600 0.064 0.000 1.026 415 E CA 0.695 57.129 56.400 0.056 0.000 0.862 415 E CB -0.768 28.963 29.700 0.052 0.000 0.799 415 E HN 0.447 nan 8.360 nan 0.000 0.518 416 Q N 1.231 121.085 119.800 0.089 0.000 2.560 416 Q HA 0.165 4.505 4.340 -0.000 0.000 0.238 416 Q C -1.798 174.246 176.000 0.072 0.000 1.079 416 Q CA -1.700 54.146 55.803 0.072 0.000 0.866 416 Q CB 1.108 29.885 28.738 0.065 0.000 1.153 416 Q HN 0.088 nan 8.270 nan 0.000 0.530 417 P HA -0.117 nan 4.420 nan 0.000 0.218 417 P C 0.719 178.063 177.300 0.074 0.000 1.149 417 P CA 0.960 64.096 63.100 0.060 0.000 0.817 417 P CB 0.380 32.106 31.700 0.044 0.000 0.785 418 G N -0.020 108.815 108.800 0.059 0.000 3.523 418 G HA2 0.029 3.988 3.960 -0.000 0.000 0.270 418 G HA3 0.029 3.988 3.960 -0.000 0.000 0.270 418 G C 1.467 176.400 174.900 0.056 0.000 1.134 418 G CA -0.253 44.882 45.100 0.058 0.000 0.825 418 G HN 0.226 nan 8.290 nan 0.000 0.534 419 R N -0.544 119.998 120.500 0.070 0.000 2.092 419 R HA -0.038 4.302 4.340 -0.000 0.000 0.231 419 R C 1.891 178.252 176.300 0.102 0.000 1.119 419 R CA 0.838 56.959 56.100 0.035 0.000 0.970 419 R CB -0.403 29.882 30.300 -0.026 0.000 0.864 419 R HN 0.226 nan 8.270 nan 0.000 0.440 420 F N 1.601 121.548 119.950 -0.004 0.000 2.043 420 F HA -0.174 4.353 4.527 -0.000 0.000 0.297 420 F C 2.167 177.958 175.800 -0.015 0.000 1.121 420 F CA 1.596 59.601 58.000 0.009 0.000 1.199 420 F CB -1.005 38.006 39.000 0.020 0.000 0.968 420 F HN 0.159 nan 8.300 nan 0.000 0.478 421 A N 0.092 122.845 122.820 -0.112 0.000 1.865 421 A HA -0.281 4.039 4.320 -0.000 0.000 0.217 421 A C 2.332 179.815 177.584 -0.168 0.000 1.191 421 A CA 2.093 53.990 52.037 -0.233 0.000 0.623 421 A CB -1.062 17.873 19.000 -0.107 0.000 0.826 421 A HN 0.477 nan 8.150 nan 0.000 0.444 422 K N -0.361 119.988 120.400 -0.084 0.000 2.089 422 K HA -0.176 4.144 4.320 -0.000 0.000 0.210 422 K C 1.865 178.415 176.600 -0.082 0.000 1.048 422 K CA 1.752 57.997 56.287 -0.069 0.000 0.926 422 K CB -0.374 32.099 32.500 -0.045 0.000 0.714 422 K HN 0.503 nan 8.250 nan 0.000 0.448 423 L N 0.543 121.715 121.223 -0.084 0.000 2.005 423 L HA -0.197 4.143 4.340 -0.000 0.000 0.207 423 L C 2.439 179.243 176.870 -0.109 0.000 1.072 423 L CA 1.163 55.960 54.840 -0.071 0.000 0.744 423 L CB -0.480 41.572 42.059 -0.011 0.000 0.895 423 L HN 0.244 nan 8.230 nan 0.000 0.433 424 L N -0.256 120.841 121.223 -0.209 0.000 2.081 424 L HA -0.261 4.079 4.340 -0.000 0.000 0.212 424 L C 2.377 179.167 176.870 -0.134 0.000 1.080 424 L CA 1.143 55.858 54.840 -0.208 0.000 0.754 424 L CB -0.535 41.293 42.059 -0.384 0.000 0.893 424 L HN 0.325 nan 8.230 nan 0.000 0.433 425 L N -0.523 120.622 121.223 -0.129 0.000 2.651 425 L HA -0.179 4.161 4.340 -0.000 0.000 0.236 425 L C 2.442 179.270 176.870 -0.070 0.000 1.173 425 L CA 0.243 55.028 54.840 -0.091 0.000 0.843 425 L CB -0.461 41.549 42.059 -0.082 0.000 0.964 425 L HN 0.234 nan 8.230 nan 0.000 0.454 426 R N -0.052 120.406 120.500 -0.069 0.000 2.140 426 R HA 0.067 4.407 4.340 -0.000 0.000 0.213 426 R C 2.089 178.354 176.300 -0.058 0.000 1.059 426 R CA 0.739 56.803 56.100 -0.060 0.000 1.000 426 R CB -0.500 29.767 30.300 -0.056 0.000 0.910 426 R HN 0.280 nan 8.270 nan 0.000 0.455 427 L N 0.777 121.968 121.223 -0.053 0.000 2.012 427 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 427 L C -0.635 176.209 176.870 -0.045 0.000 1.073 427 L CA 1.667 56.481 54.840 -0.043 0.000 0.748 427 L CB -1.513 40.535 42.059 -0.018 0.000 0.891 427 L HN 0.133 nan 8.230 nan 0.000 0.431 428 P HA -0.194 nan 4.420 nan 0.000 0.214 428 P C 1.482 178.755 177.300 -0.045 0.000 1.163 428 P CA 1.919 64.995 63.100 -0.040 0.000 0.883 428 P CB -0.038 31.639 31.700 -0.039 0.000 0.788 429 A N -0.632 122.158 122.820 -0.050 0.000 2.019 429 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 429 A C 2.203 179.746 177.584 -0.068 0.000 1.164 429 A CA 1.077 53.081 52.037 -0.054 0.000 0.644 429 A CB -1.604 17.363 19.000 -0.055 0.000 0.805 429 A HN 0.145 nan 8.150 nan 0.000 0.449 430 L N -1.071 120.108 121.223 -0.075 0.000 2.141 430 L HA -0.130 4.210 4.340 -0.000 0.000 0.209 430 L C 2.662 179.472 176.870 -0.100 0.000 1.094 430 L CA 1.865 56.648 54.840 -0.095 0.000 0.763 430 L CB -0.315 41.686 42.059 -0.096 0.000 0.908 430 L HN 0.454 nan 8.230 nan 0.000 0.437 431 R N -0.414 120.038 120.500 -0.080 0.000 2.062 431 R HA -0.086 4.254 4.340 -0.000 0.000 0.229 431 R C 2.366 178.625 176.300 -0.069 0.000 1.128 431 R CA 1.947 58.001 56.100 -0.076 0.000 0.960 431 R CB -0.750 29.518 30.300 -0.053 0.000 0.855 431 R HN 0.134 nan 8.270 nan 0.000 0.432 432 S N 0.104 115.771 115.700 -0.055 0.000 2.351 432 S HA -0.109 4.361 4.470 -0.000 0.000 0.220 432 S C 1.869 176.440 174.600 -0.048 0.000 1.035 432 S CA 1.739 59.914 58.200 -0.041 0.000 1.031 432 S CB -0.335 62.845 63.200 -0.034 0.000 0.928 432 S HN 0.345 nan 8.310 nan 0.000 0.433 433 I N 1.010 121.542 120.570 -0.064 0.000 2.286 433 I HA -0.150 4.020 4.170 -0.000 0.000 0.248 433 I C 2.535 178.594 176.117 -0.097 0.000 1.115 433 I CA 1.189 62.444 61.300 -0.077 0.000 1.392 433 I CB -0.645 37.296 38.000 -0.099 0.000 1.065 433 I HN 0.387 nan 8.210 nan 0.000 0.418 434 G N 0.658 109.384 108.800 -0.123 0.000 2.422 434 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.218 434 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.218 434 G C 1.686 176.503 174.900 -0.139 0.000 1.146 434 G CA 0.483 45.480 45.100 -0.171 0.000 0.769 434 G HN 0.265 nan 8.290 nan 0.000 0.547 435 L N 0.086 121.256 121.223 -0.088 0.000 2.005 435 L HA -0.033 4.307 4.340 -0.000 0.000 0.207 435 L C 2.929 179.793 176.870 -0.009 0.000 1.072 435 L CA 1.165 55.974 54.840 -0.051 0.000 0.744 435 L CB -0.335 41.706 42.059 -0.031 0.000 0.895 435 L HN 0.106 nan 8.230 nan 0.000 0.433 436 K N -0.468 119.938 120.400 0.010 0.000 2.211 436 K HA -0.176 4.144 4.320 -0.000 0.000 0.204 436 K C 2.099 178.788 176.600 0.148 0.000 1.047 436 K CA 1.368 57.700 56.287 0.076 0.000 0.935 436 K CB -0.468 32.072 32.500 0.067 0.000 0.728 436 K HN 0.417 nan 8.250 nan 0.000 0.452 437 C N 0.823 120.152 119.300 0.050 0.000 2.446 437 C HA 0.025 4.485 4.460 -0.000 0.000 0.279 437 C C 2.566 177.610 174.990 0.090 0.000 1.366 437 C CA 0.212 59.257 59.018 0.046 0.000 1.763 437 C CB -0.819 26.856 27.740 -0.108 0.000 1.929 437 C HN 0.383 nan 8.230 nan 0.000 0.509 438 L N 0.620 121.861 121.223 0.030 0.000 2.141 438 L HA -0.136 4.203 4.340 -0.000 0.000 0.209 438 L C 2.403 179.306 176.870 0.056 0.000 1.094 438 L CA 1.447 56.300 54.840 0.021 0.000 0.763 438 L CB -0.757 41.290 42.059 -0.020 0.000 0.908 438 L HN 0.417 nan 8.230 nan 0.000 0.437 439 E N -0.731 119.532 120.200 0.106 0.000 2.333 439 E HA -0.166 4.184 4.350 -0.000 0.000 0.198 439 E C 1.263 177.936 176.600 0.122 0.000 1.007 439 E CA 0.652 57.118 56.400 0.110 0.000 0.845 439 E CB -0.031 29.698 29.700 0.049 0.000 0.766 439 E HN 0.605 nan 8.360 nan 0.000 0.507 440 H N -0.460 118.781 119.070 0.284 0.000 2.520 440 H HA 0.156 4.712 4.556 -0.000 0.000 0.284 440 H C 1.490 177.076 175.328 0.430 0.000 1.037 440 H CA 0.066 56.413 56.048 0.499 0.000 1.168 440 H CB 0.518 30.569 29.762 0.481 0.000 1.497 440 H HN 0.145 nan 8.280 nan 0.000 0.547 441 L N -0.295 121.053 121.223 0.208 0.000 2.552 441 L HA -0.046 4.294 4.340 -0.000 0.000 0.227 441 L C 1.537 178.351 176.870 -0.092 0.000 1.146 441 L CA 0.477 55.371 54.840 0.090 0.000 0.858 441 L CB -0.311 41.728 42.059 -0.034 0.000 0.969 441 L HN 0.157 nan 8.230 nan 0.000 0.451 442 F N -0.793 118.988 119.950 -0.282 0.000 2.186 442 F HA -0.157 4.369 4.527 -0.000 0.000 0.299 442 F C 1.795 177.293 175.800 -0.504 0.000 1.090 442 F CA 1.459 59.139 58.000 -0.533 0.000 1.307 442 F CB -0.241 38.173 39.000 -0.977 0.000 1.019 442 F HN -0.003 nan 8.300 nan 0.000 0.489 443 F N -2.658 117.455 119.950 0.272 0.000 2.530 443 F HA 0.150 4.677 4.527 -0.000 0.000 0.292 443 F C 0.407 176.120 175.800 -0.145 0.000 1.109 443 F CA -0.200 57.825 58.000 0.041 0.000 1.450 443 F CB -0.359 38.633 39.000 -0.014 0.000 1.114 443 F HN -0.313 nan 8.300 nan 0.000 0.560 444 F N 1.734 121.829 119.950 0.242 0.000 2.293 444 F HA 0.377 4.904 4.527 -0.000 0.000 0.370 444 F C 0.002 175.850 175.800 0.080 0.000 1.090 444 F CA -1.039 57.057 58.000 0.159 0.000 1.133 444 F CB 0.600 39.701 39.000 0.168 0.000 1.360 444 F HN -0.384 nan 8.300 nan 0.000 0.489 445 K N 4.567 125.056 120.400 0.148 0.000 2.250 445 K HA 0.372 4.692 4.320 -0.000 0.000 0.285 445 K C -0.367 176.264 176.600 0.052 0.000 1.097 445 K CA 0.045 56.374 56.287 0.071 0.000 0.913 445 K CB 0.305 32.824 32.500 0.031 0.000 1.179 445 K HN 0.522 nan 8.250 nan 0.000 0.462 446 L N 3.937 125.170 121.223 0.017 0.000 2.456 446 L HA 0.360 4.700 4.340 -0.000 0.000 0.257 446 L C 1.128 177.919 176.870 -0.133 0.000 1.162 446 L CA -0.843 53.966 54.840 -0.053 0.000 0.808 446 L CB 0.243 42.232 42.059 -0.116 0.000 1.136 446 L HN 0.710 nan 8.230 nan 0.000 0.466 447 I N -0.828 119.642 120.570 -0.167 0.000 3.859 447 I HA -0.283 3.887 4.170 -0.000 0.000 0.126 447 I C 0.770 176.830 176.117 -0.095 0.000 1.065 447 I CA 0.463 61.646 61.300 -0.195 0.000 2.735 447 I CB -2.211 35.453 38.000 -0.560 0.000 1.465 447 I HN 0.999 nan 8.210 nan 0.000 0.341 448 G N 1.709 110.489 108.800 -0.034 0.000 2.356 448 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.296 448 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.296 448 G C 0.510 175.396 174.900 -0.022 0.000 1.022 448 G CA 0.661 45.756 45.100 -0.009 0.000 0.961 448 G HN 1.084 nan 8.290 nan 0.000 0.510 449 D N -2.059 118.315 120.400 -0.043 0.000 3.028 449 D HA -0.183 4.457 4.640 -0.000 0.000 0.211 449 D C 1.007 177.274 176.300 -0.055 0.000 1.136 449 D CA 1.943 55.914 54.000 -0.047 0.000 0.987 449 D CB -1.407 39.379 40.800 -0.023 0.000 1.128 449 D HN 0.780 nan 8.370 nan 0.000 0.406 450 T N 2.697 117.218 114.554 -0.055 0.000 2.905 450 T HA 0.174 4.524 4.350 -0.000 0.000 0.299 450 T C -2.131 172.529 174.700 -0.067 0.000 1.024 450 T CA -0.492 61.588 62.100 -0.033 0.000 1.151 450 T CB 1.138 70.008 68.868 0.003 0.000 0.987 450 T HN 0.109 nan 8.240 nan 0.000 0.535 451 P HA 0.064 nan 4.420 nan 0.000 0.265 451 P C 1.098 178.357 177.300 -0.068 0.000 1.193 451 P CA -0.382 62.686 63.100 -0.054 0.000 0.765 451 P CB 0.542 32.227 31.700 -0.024 0.000 0.823 452 I N 3.371 123.859 120.570 -0.136 0.000 2.052 452 I HA -0.266 3.904 4.170 -0.000 0.000 0.235 452 I C 2.262 178.343 176.117 -0.060 0.000 1.046 452 I CA 2.226 63.400 61.300 -0.209 0.000 1.308 452 I CB -1.277 36.517 38.000 -0.344 0.000 1.031 452 I HN 0.554 nan 8.210 nan 0.000 0.395 453 D N 0.106 120.489 120.400 -0.029 0.000 2.158 453 D HA -0.220 4.419 4.640 -0.000 0.000 0.197 453 D C 1.682 177.991 176.300 0.014 0.000 0.995 453 D CA 2.353 56.359 54.000 0.010 0.000 0.846 453 D CB -0.386 40.427 40.800 0.022 0.000 0.941 453 D HN 0.340 nan 8.370 nan 0.000 0.456 454 T N 0.238 114.801 114.554 0.015 0.000 2.701 454 T HA -0.112 4.238 4.350 -0.000 0.000 0.263 454 T C 1.651 176.357 174.700 0.010 0.000 1.040 454 T CA 1.244 63.350 62.100 0.009 0.000 1.147 454 T CB -0.851 68.025 68.868 0.013 0.000 0.865 454 T HN 0.290 nan 8.240 nan 0.000 0.426 455 F N 1.749 121.624 119.950 -0.126 0.000 2.126 455 F HA -0.083 4.443 4.527 -0.000 0.000 0.299 455 F C 1.998 177.694 175.800 -0.173 0.000 1.096 455 F CA 1.121 59.020 58.000 -0.169 0.000 1.255 455 F CB -0.480 38.383 39.000 -0.228 0.000 0.997 455 F HN 0.030 nan 8.300 nan 0.000 0.479 456 L N -0.398 120.817 121.223 -0.012 0.000 2.017 456 L HA -0.282 4.058 4.340 -0.000 0.000 0.208 456 L C 2.675 179.450 176.870 -0.159 0.000 1.073 456 L CA 1.865 56.646 54.840 -0.097 0.000 0.745 456 L CB -0.555 41.523 42.059 0.032 0.000 0.894 456 L HN 0.308 nan 8.230 nan 0.000 0.432 457 M N -0.335 119.208 119.600 -0.094 0.000 2.110 457 M HA -0.336 4.144 4.480 -0.000 0.000 0.257 457 M C 2.085 178.306 176.300 -0.133 0.000 1.071 457 M CA 2.122 57.374 55.300 -0.081 0.000 1.096 457 M CB -0.192 32.377 32.600 -0.052 0.000 1.300 457 M HN 0.161 nan 8.290 nan 0.000 0.411 458 E N -0.499 119.589 120.200 -0.186 0.000 2.048 458 E HA -0.277 4.073 4.350 -0.000 0.000 0.202 458 E C 1.928 178.378 176.600 -0.250 0.000 1.021 458 E CA 2.133 58.407 56.400 -0.210 0.000 0.825 458 E CB -0.140 29.406 29.700 -0.256 0.000 0.756 458 E HN 0.428 nan 8.360 nan 0.000 0.454 459 M N -0.001 119.352 119.600 -0.412 0.000 2.108 459 M HA -0.237 4.243 4.480 -0.000 0.000 0.257 459 M C 2.364 178.560 176.300 -0.173 0.000 1.071 459 M CA 1.551 56.633 55.300 -0.364 0.000 1.093 459 M CB -0.940 31.354 32.600 -0.510 0.000 1.345 459 M HN 0.224 nan 8.290 nan 0.000 0.403 460 L N -0.856 120.290 121.223 -0.127 0.000 2.007 460 L HA -0.180 4.160 4.340 -0.000 0.000 0.205 460 L C 2.375 179.214 176.870 -0.051 0.000 1.073 460 L CA 1.164 55.973 54.840 -0.050 0.000 0.744 460 L CB -0.570 41.480 42.059 -0.015 0.000 0.898 460 L HN 0.271 nan 8.230 nan 0.000 0.435 461 E N 0.318 120.480 120.200 -0.063 0.000 2.114 461 E HA -0.180 4.170 4.350 -0.000 0.000 0.199 461 E C 1.186 177.757 176.600 -0.047 0.000 1.008 461 E CA 0.849 57.218 56.400 -0.052 0.000 0.810 461 E CB -0.110 29.558 29.700 -0.054 0.000 0.739 461 E HN 0.494 nan 8.360 nan 0.000 0.456 462 A N 0.000 122.784 122.820 -0.059 0.000 2.254 462 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 462 A CA 0.000 52.008 52.037 -0.047 0.000 0.836 462 A CB 0.000 18.964 19.000 -0.059 0.000 0.831 462 A HN 0.000 nan 8.150 nan 0.000 0.486