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 2acl_1_E DATA FIRST_RESID 225 DATA SEQUENCE SANEDMPVER ILEAELAVEX 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 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 225 S HA 0.000 nan 4.470 nan 0.000 0.327 225 S C 0.000 174.610 174.600 0.017 0.000 1.055 225 S CA 0.000 58.209 58.200 0.016 0.000 1.107 225 S CB 0.000 63.207 63.200 0.012 0.000 0.593 226 A N 2.989 125.819 122.820 0.017 0.000 1.884 226 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 226 A C 1.868 179.465 177.584 0.022 0.000 1.197 226 A CA 2.388 54.436 52.037 0.017 0.000 0.637 226 A CB -1.503 17.505 19.000 0.014 0.000 0.827 226 A HN 0.727 nan 8.150 nan 0.000 0.450 227 N N -0.088 118.627 118.700 0.025 0.000 2.348 227 N HA -0.193 4.547 4.740 -0.000 0.000 0.185 227 N C 1.605 177.124 175.510 0.015 0.000 1.019 227 N CA 1.568 54.632 53.050 0.024 0.000 0.880 227 N CB -0.221 38.285 38.487 0.032 0.000 0.965 227 N HN 0.752 nan 8.380 nan 0.000 0.437 228 E N -0.387 119.824 120.200 0.017 0.000 2.285 228 E HA -0.091 4.259 4.350 -0.000 0.000 0.194 228 E C 0.288 176.904 176.600 0.026 0.000 0.997 228 E CA 0.681 57.090 56.400 0.015 0.000 0.845 228 E CB 0.184 29.894 29.700 0.016 0.000 0.782 228 E HN 0.323 nan 8.360 nan 0.000 0.491 229 D N -0.579 119.845 120.400 0.039 0.000 2.354 229 D HA 0.052 4.692 4.640 -0.000 0.000 0.209 229 D C 0.122 176.474 176.300 0.087 0.000 1.015 229 D CA 0.518 54.570 54.000 0.088 0.000 0.867 229 D CB 0.573 41.411 40.800 0.064 0.000 0.933 229 D HN 0.057 nan 8.370 nan 0.000 0.520 230 M N 0.297 119.910 119.600 0.022 0.000 4.012 230 M HA 0.205 4.685 4.480 -0.000 0.000 0.458 230 M C -2.712 173.573 176.300 -0.025 0.000 2.038 230 M CA -1.751 53.544 55.300 -0.008 0.000 0.479 230 M CB 1.440 34.053 32.600 0.021 0.000 1.517 230 M HN -0.332 nan 8.290 nan 0.000 0.525 231 P HA -0.085 nan 4.420 nan 0.000 0.235 231 P C 1.479 178.746 177.300 -0.055 0.000 1.080 231 P CA 0.311 63.385 63.100 -0.043 0.000 1.096 231 P CB -0.176 31.491 31.700 -0.055 0.000 1.085 232 V N 1.458 121.344 119.914 -0.047 0.000 2.636 232 V HA -0.308 3.812 4.120 -0.000 0.000 0.258 232 V C 1.579 177.613 176.094 -0.101 0.000 1.092 232 V CA 1.824 64.070 62.300 -0.090 0.000 1.110 232 V CB -0.977 30.771 31.823 -0.124 0.000 0.685 232 V HN 0.232 nan 8.190 nan 0.000 0.481 233 E N 0.758 120.919 120.200 -0.065 0.000 2.106 233 E HA -0.073 4.277 4.350 -0.000 0.000 0.192 233 E C 2.380 178.942 176.600 -0.064 0.000 0.984 233 E CA 1.375 57.742 56.400 -0.055 0.000 0.806 233 E CB -0.390 29.291 29.700 -0.033 0.000 0.750 233 E HN 0.636 nan 8.360 nan 0.000 0.458 234 R N 0.188 120.644 120.500 -0.075 0.000 2.075 234 R HA 0.012 4.352 4.340 -0.000 0.000 0.232 234 R C 2.333 178.565 176.300 -0.114 0.000 1.126 234 R CA 1.119 57.166 56.100 -0.090 0.000 0.963 234 R CB -0.364 29.873 30.300 -0.104 0.000 0.858 234 R HN 0.213 nan 8.270 nan 0.000 0.435 235 I N 0.886 121.381 120.570 -0.125 0.000 2.361 235 I HA -0.282 3.888 4.170 -0.000 0.000 0.251 235 I C 2.369 178.432 176.117 -0.090 0.000 1.133 235 I CA 1.099 62.314 61.300 -0.142 0.000 1.413 235 I CB -0.189 37.740 38.000 -0.119 0.000 1.073 235 I HN 0.240 nan 8.210 nan 0.000 0.424 236 L N 0.523 121.697 121.223 -0.082 0.000 2.109 236 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 236 L C 2.512 179.366 176.870 -0.028 0.000 1.086 236 L CA 1.414 56.221 54.840 -0.056 0.000 0.760 236 L CB -0.194 41.827 42.059 -0.064 0.000 0.910 236 L HN 0.277 nan 8.230 nan 0.000 0.437 237 E N 0.070 120.248 120.200 -0.037 0.000 2.038 237 E HA -0.258 4.092 4.350 -0.000 0.000 0.195 237 E C 2.179 178.778 176.600 -0.002 0.000 1.000 237 E CA 1.215 57.603 56.400 -0.021 0.000 0.803 237 E CB -0.245 29.436 29.700 -0.033 0.000 0.750 237 E HN 0.561 nan 8.360 nan 0.000 0.448 238 A N 2.021 124.820 122.820 -0.034 0.000 1.884 238 A HA -0.291 4.028 4.320 -0.000 0.000 0.219 238 A C 2.086 179.789 177.584 0.199 0.000 1.197 238 A CA 1.805 53.836 52.037 -0.010 0.000 0.637 238 A CB -0.538 18.298 19.000 -0.274 0.000 0.827 238 A HN 0.129 nan 8.150 nan 0.000 0.450 239 E N -0.562 119.744 120.200 0.178 0.000 2.110 239 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 239 E C 1.904 178.552 176.600 0.080 0.000 0.988 239 E CA 0.766 57.269 56.400 0.173 0.000 0.804 239 E CB -0.330 29.416 29.700 0.078 0.000 0.745 239 E HN 0.450 nan 8.360 nan 0.000 0.458 240 L N 0.179 121.432 121.223 0.050 0.000 2.291 240 L HA 0.017 4.357 4.340 -0.000 0.000 0.214 240 L C 1.974 178.868 176.870 0.041 0.000 1.120 240 L CA 0.913 55.771 54.840 0.031 0.000 0.799 240 L CB -1.280 40.790 42.059 0.017 0.000 0.925 240 L HN -0.049 nan 8.230 nan 0.000 0.446 241 A N -0.500 122.357 122.820 0.062 0.000 2.276 241 A HA 0.202 4.522 4.320 -0.000 0.000 0.212 241 A C 1.165 178.792 177.584 0.072 0.000 1.230 241 A CA 0.788 52.862 52.037 0.061 0.000 0.844 241 A CB -0.493 18.545 19.000 0.062 0.000 0.860 241 A HN 0.236 nan 8.150 nan 0.000 0.486 242 V N -5.365 114.588 119.914 0.065 0.000 3.047 242 V HA 0.619 4.739 4.120 -0.000 0.000 0.374 242 V C -0.092 176.012 176.094 0.016 0.000 1.399 242 V CA 0.403 62.728 62.300 0.042 0.000 1.251 242 V CB -0.826 31.016 31.823 0.031 0.000 1.228 242 V HN 0.387 nan 8.190 nan 0.000 0.589 264 P HA -0.010 nan 4.420 nan 0.000 0.217 264 P C 1.699 178.949 177.300 -0.083 0.000 1.150 264 P CA 0.958 64.013 63.100 -0.075 0.000 0.832 264 P CB 0.282 31.908 31.700 -0.123 0.000 0.787 265 V N -0.868 119.000 119.914 -0.076 0.000 2.515 265 V HA -0.198 3.922 4.120 -0.000 0.000 0.250 265 V C 2.226 178.289 176.094 -0.051 0.000 1.058 265 V CA 2.294 64.553 62.300 -0.067 0.000 1.064 265 V CB -1.651 30.138 31.823 -0.056 0.000 0.675 265 V HN 0.197 nan 8.190 nan 0.000 0.461 266 T N 0.224 114.754 114.554 -0.040 0.000 2.812 266 T HA -0.110 4.240 4.350 -0.000 0.000 0.264 266 T C 1.865 176.549 174.700 -0.027 0.000 1.042 266 T CA 1.285 63.368 62.100 -0.029 0.000 1.140 266 T CB -0.339 68.517 68.868 -0.021 0.000 0.870 266 T HN 0.453 nan 8.240 nan 0.000 0.445 267 N N 1.414 120.097 118.700 -0.028 0.000 2.149 267 N HA -0.017 4.723 4.740 -0.000 0.000 0.188 267 N C 1.840 177.328 175.510 -0.037 0.000 1.019 267 N CA 0.972 54.009 53.050 -0.023 0.000 0.857 267 N CB -0.335 38.143 38.487 -0.016 0.000 0.997 267 N HN 0.401 nan 8.380 nan 0.000 0.426 268 I N 0.360 120.894 120.570 -0.059 0.000 2.394 268 I HA -0.222 3.948 4.170 -0.000 0.000 0.251 268 I C 1.933 178.014 176.117 -0.060 0.000 1.136 268 I CA 0.670 61.914 61.300 -0.092 0.000 1.425 268 I CB -0.065 37.869 38.000 -0.110 0.000 1.079 268 I HN 0.142 nan 8.210 nan 0.000 0.425 269 C N -0.075 119.205 119.300 -0.033 0.000 2.467 269 C HA -0.068 4.392 4.460 -0.000 0.000 0.279 269 C C 2.715 177.703 174.990 -0.004 0.000 1.347 269 C CA 0.293 59.305 59.018 -0.010 0.000 1.748 269 C CB -0.844 26.888 27.740 -0.013 0.000 1.977 269 C HN 0.496 nan 8.230 nan 0.000 0.501 270 Q N 0.928 120.725 119.800 -0.004 0.000 2.170 270 Q HA -0.110 4.230 4.340 -0.000 0.000 0.203 270 Q C 2.446 178.462 176.000 0.028 0.000 0.976 270 Q CA 1.646 57.456 55.803 0.013 0.000 0.858 270 Q CB -0.212 28.533 28.738 0.012 0.000 0.907 270 Q HN 0.754 nan 8.270 nan 0.000 0.433 271 A N 1.165 123.991 122.820 0.010 0.000 1.841 271 A HA -0.124 4.196 4.320 -0.000 0.000 0.214 271 A C 2.333 179.942 177.584 0.042 0.000 1.195 271 A CA 1.548 53.595 52.037 0.017 0.000 0.611 271 A CB -1.070 17.913 19.000 -0.028 0.000 0.835 271 A HN 0.395 nan 8.150 nan 0.000 0.443 272 A N -0.124 122.719 122.820 0.038 0.000 1.903 272 A HA -0.308 4.012 4.320 -0.000 0.000 0.219 272 A C 1.805 179.399 177.584 0.017 0.000 1.191 272 A CA 2.537 54.621 52.037 0.078 0.000 0.638 272 A CB -1.038 18.046 19.000 0.140 0.000 0.823 272 A HN 0.588 nan 8.150 nan 0.000 0.451 273 D N -0.876 119.517 120.400 -0.011 0.000 2.106 273 D HA -0.221 4.419 4.640 -0.000 0.000 0.191 273 D C 2.015 178.350 176.300 0.058 0.000 0.997 273 D CA 1.941 55.900 54.000 -0.069 0.000 0.834 273 D CB -0.100 40.694 40.800 -0.010 0.000 0.956 273 D HN 0.547 nan 8.370 nan 0.000 0.448 274 K N -0.402 120.127 120.400 0.214 0.000 2.032 274 K HA -0.177 4.143 4.320 -0.000 0.000 0.209 274 K C 1.887 178.714 176.600 0.378 0.000 1.048 274 K CA 1.183 57.690 56.287 0.367 0.000 0.927 274 K CB 0.070 32.663 32.500 0.154 0.000 0.712 274 K HN 0.108 nan 8.250 nan 0.000 0.441 275 Q N 0.540 120.445 119.800 0.175 0.000 2.435 275 Q HA -0.023 4.317 4.340 -0.000 0.000 0.207 275 Q C 1.928 177.971 176.000 0.071 0.000 0.956 275 Q CA 0.420 56.293 55.803 0.117 0.000 0.917 275 Q CB 0.151 28.931 28.738 0.070 0.000 0.997 275 Q HN 0.424 nan 8.270 nan 0.000 0.497 276 L N -0.502 120.719 121.223 -0.004 0.000 2.217 276 L HA -0.101 4.239 4.340 -0.000 0.000 0.211 276 L C 1.631 178.418 176.870 -0.139 0.000 1.107 276 L CA 0.558 55.309 54.840 -0.149 0.000 0.783 276 L CB -0.139 41.697 42.059 -0.372 0.000 0.919 276 L HN 0.078 nan 8.230 nan 0.000 0.442 277 F N 0.207 120.117 119.950 -0.067 0.000 2.065 277 F HA -0.328 4.199 4.527 -0.000 0.000 0.298 277 F C 2.884 178.668 175.800 -0.027 0.000 1.112 277 F CA 2.170 60.142 58.000 -0.047 0.000 1.212 277 F CB -1.277 37.702 39.000 -0.034 0.000 0.975 277 F HN 0.226 nan 8.300 nan 0.000 0.476 278 T N -1.006 113.666 114.554 0.196 0.000 2.849 278 T HA -0.217 4.133 4.350 -0.000 0.000 0.270 278 T C 2.011 176.759 174.700 0.080 0.000 1.066 278 T CA 1.199 63.365 62.100 0.110 0.000 1.130 278 T CB -0.929 67.978 68.868 0.065 0.000 0.864 278 T HN 0.303 nan 8.240 nan 0.000 0.481 279 L N 0.462 121.698 121.223 0.022 0.000 2.129 279 L HA -0.104 4.236 4.340 -0.000 0.000 0.212 279 L C 2.857 179.784 176.870 0.094 0.000 1.087 279 L CA 1.123 55.964 54.840 0.002 0.000 0.757 279 L CB -0.422 41.609 42.059 -0.047 0.000 0.896 279 L HN 0.232 nan 8.230 nan 0.000 0.434 280 V N -1.087 118.875 119.914 0.080 0.000 2.548 280 V HA -0.224 3.896 4.120 -0.000 0.000 0.249 280 V C 2.308 178.464 176.094 0.105 0.000 1.055 280 V CA 1.563 63.917 62.300 0.090 0.000 1.065 280 V CB -0.214 31.658 31.823 0.081 0.000 0.681 280 V HN 0.366 nan 8.190 nan 0.000 0.462 281 E N -0.996 119.274 120.200 0.116 0.000 2.158 281 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 281 E C 1.715 178.382 176.600 0.112 0.000 0.982 281 E CA 0.924 57.386 56.400 0.103 0.000 0.823 281 E CB -0.272 29.484 29.700 0.093 0.000 0.766 281 E HN 0.683 nan 8.360 nan 0.000 0.468 282 W N 1.037 122.292 121.300 -0.075 0.000 2.354 282 W HA -0.200 4.460 4.660 -0.000 0.000 0.315 282 W C 2.119 178.526 176.519 -0.188 0.000 1.206 282 W CA 2.537 59.816 57.345 -0.110 0.000 1.290 282 W CB -0.636 28.756 29.460 -0.112 0.000 1.152 282 W HN 0.070 nan 8.180 nan 0.000 0.489 283 A N 0.623 123.401 122.820 -0.070 0.000 2.032 283 A HA -0.252 4.068 4.320 -0.000 0.000 0.221 283 A C 1.900 179.208 177.584 -0.461 0.000 1.165 283 A CA 2.119 53.721 52.037 -0.724 0.000 0.645 283 A CB -0.740 17.573 19.000 -1.144 0.000 0.807 283 A HN 0.482 nan 8.150 nan 0.000 0.453 284 K N -0.743 119.589 120.400 -0.114 0.000 2.148 284 K HA -0.073 4.247 4.320 -0.000 0.000 0.204 284 K C 2.071 178.645 176.600 -0.043 0.000 1.050 284 K CA 1.066 57.385 56.287 0.054 0.000 0.942 284 K CB -0.111 32.432 32.500 0.072 0.000 0.724 284 K HN 0.388 nan 8.250 nan 0.000 0.446 285 R N 0.606 121.009 120.500 -0.162 0.000 2.153 285 R HA 0.036 4.376 4.340 -0.000 0.000 0.218 285 R C 0.719 176.861 176.300 -0.263 0.000 1.072 285 R CA 0.459 56.447 56.100 -0.187 0.000 0.990 285 R CB -0.229 29.954 30.300 -0.196 0.000 0.889 285 R HN 0.110 nan 8.270 nan 0.000 0.452 286 I N 4.202 124.523 120.570 -0.415 0.000 2.581 286 I HA 0.093 4.263 4.170 -0.000 0.000 0.285 286 I C -2.069 173.984 176.117 -0.108 0.000 1.129 286 I CA -3.269 57.800 61.300 -0.384 0.000 1.397 286 I CB -0.105 37.491 38.000 -0.672 0.000 1.399 286 I HN -0.284 nan 8.210 nan 0.000 0.537 287 P HA -0.112 nan 4.420 nan 0.000 0.259 287 P C 0.299 177.545 177.300 -0.090 0.000 1.155 287 P CA 0.911 63.869 63.100 -0.235 0.000 0.759 287 P CB 0.050 31.562 31.700 -0.312 0.000 0.753 288 H N -0.002 119.134 119.070 0.109 0.000 4.188 288 H HA -0.248 4.307 4.556 -0.000 0.000 0.157 288 H C 1.160 176.602 175.328 0.191 0.000 0.845 288 H CA 1.429 57.536 56.048 0.099 0.000 1.246 288 H CB -2.218 27.548 29.762 0.007 0.000 0.933 288 H HN 0.487 nan 8.280 nan 0.000 0.413 289 F N 2.658 122.777 119.950 0.281 0.000 2.120 289 F HA -0.252 4.275 4.527 -0.000 0.000 0.300 289 F C 2.624 178.505 175.800 0.136 0.000 1.095 289 F CA 2.478 60.628 58.000 0.249 0.000 1.249 289 F CB -0.196 38.815 39.000 0.018 0.000 0.995 289 F HN 0.278 nan 8.300 nan 0.000 0.480 290 S N -0.596 115.195 115.700 0.151 0.000 2.423 290 S HA -0.187 4.283 4.470 -0.000 0.000 0.231 290 S C 1.612 176.196 174.600 -0.027 0.000 1.014 290 S CA 1.274 59.500 58.200 0.043 0.000 0.965 290 S CB -0.776 62.487 63.200 0.105 0.000 0.785 290 S HN 0.642 nan 8.310 nan 0.000 0.495 291 E N 0.561 120.772 120.200 0.019 0.000 2.511 291 E HA 0.208 4.558 4.350 -0.000 0.000 0.196 291 E C -0.113 176.456 176.600 -0.052 0.000 1.066 291 E CA -0.095 56.308 56.400 0.005 0.000 0.871 291 E CB -0.104 29.632 29.700 0.060 0.000 0.863 291 E HN 0.549 nan 8.360 nan 0.000 0.520 292 L N 1.612 122.763 121.223 -0.120 0.000 2.375 292 L HA 0.232 4.572 4.340 -0.000 0.000 0.271 292 L C -2.154 174.633 176.870 -0.138 0.000 1.107 292 L CA -2.269 52.484 54.840 -0.145 0.000 0.806 292 L CB 0.525 42.449 42.059 -0.225 0.000 1.146 292 L HN -0.250 nan 8.230 nan 0.000 0.447 293 P HA -0.107 nan 4.420 nan 0.000 0.261 293 P C 0.463 177.717 177.300 -0.076 0.000 1.173 293 P CA -0.079 62.981 63.100 -0.065 0.000 0.760 293 P CB 0.499 32.173 31.700 -0.044 0.000 0.783 294 L N 4.004 125.195 121.223 -0.054 0.000 2.021 294 L HA -0.250 4.090 4.340 -0.000 0.000 0.215 294 L C 1.668 178.525 176.870 -0.022 0.000 1.074 294 L CA 2.038 56.854 54.840 -0.040 0.000 0.760 294 L CB -0.989 41.061 42.059 -0.015 0.000 0.889 294 L HN 0.427 nan 8.230 nan 0.000 0.433 295 D N -0.602 119.791 120.400 -0.011 0.000 2.221 295 D HA -0.189 4.451 4.640 -0.000 0.000 0.204 295 D C 1.538 177.844 176.300 0.009 0.000 0.982 295 D CA 1.384 55.387 54.000 0.005 0.000 0.857 295 D CB -0.154 40.649 40.800 0.005 0.000 0.934 295 D HN 0.494 nan 8.370 nan 0.000 0.475 296 D N 0.361 120.752 120.400 -0.015 0.000 2.249 296 D HA -0.040 4.600 4.640 -0.000 0.000 0.205 296 D C 2.054 178.344 176.300 -0.017 0.000 0.962 296 D CA 0.344 54.338 54.000 -0.010 0.000 0.860 296 D CB -0.025 40.757 40.800 -0.030 0.000 0.955 296 D HN 0.328 nan 8.370 nan 0.000 0.505 297 Q N 0.377 120.124 119.800 -0.088 0.000 2.079 297 Q HA -0.066 4.274 4.340 -0.000 0.000 0.200 297 Q C 2.368 178.504 176.000 0.227 0.000 0.974 297 Q CA 0.792 56.549 55.803 -0.076 0.000 0.840 297 Q CB 0.229 28.863 28.738 -0.174 0.000 0.898 297 Q HN 0.135 nan 8.270 nan 0.000 0.430 298 V N 1.176 121.169 119.914 0.131 0.000 2.261 298 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 298 V C 2.202 178.378 176.094 0.137 0.000 1.047 298 V CA 1.623 64.002 62.300 0.131 0.000 1.015 298 V CB -0.581 31.288 31.823 0.078 0.000 0.642 298 V HN 0.338 nan 8.190 nan 0.000 0.446 299 I N -0.164 120.473 120.570 0.112 0.000 2.118 299 I HA -0.314 3.856 4.170 -0.000 0.000 0.241 299 I C 2.441 178.644 176.117 0.144 0.000 1.070 299 I CA 1.873 63.239 61.300 0.110 0.000 1.327 299 I CB -0.429 37.622 38.000 0.085 0.000 1.034 299 I HN 0.266 nan 8.210 nan 0.000 0.405 300 L N 0.028 121.359 121.223 0.180 0.000 2.012 300 L HA -0.260 4.080 4.340 -0.000 0.000 0.210 300 L C 2.572 179.562 176.870 0.200 0.000 1.073 300 L CA 1.486 56.452 54.840 0.210 0.000 0.748 300 L CB -0.639 41.608 42.059 0.313 0.000 0.891 300 L HN 0.294 nan 8.230 nan 0.000 0.431 301 L N -0.808 120.554 121.223 0.232 0.000 2.056 301 L HA -0.173 4.167 4.340 -0.000 0.000 0.207 301 L C 2.864 179.879 176.870 0.242 0.000 1.078 301 L CA 1.081 56.040 54.840 0.198 0.000 0.749 301 L CB -0.428 41.740 42.059 0.183 0.000 0.901 301 L HN 0.184 nan 8.230 nan 0.000 0.433 302 R N -0.325 120.305 120.500 0.217 0.000 2.152 302 R HA -0.163 4.177 4.340 -0.000 0.000 0.232 302 R C 2.136 178.627 176.300 0.318 0.000 1.117 302 R CA 1.325 57.584 56.100 0.264 0.000 0.981 302 R CB -0.109 30.287 30.300 0.160 0.000 0.870 302 R HN 0.389 nan 8.270 nan 0.000 0.451 303 A N -0.725 122.208 122.820 0.190 0.000 1.911 303 A HA 0.071 4.391 4.320 -0.000 0.000 0.212 303 A C 2.123 179.711 177.584 0.007 0.000 1.189 303 A CA 1.118 53.213 52.037 0.096 0.000 0.639 303 A CB -0.449 18.597 19.000 0.077 0.000 0.839 303 A HN 0.442 nan 8.150 nan 0.000 0.449 304 G N -0.601 108.227 108.800 0.046 0.000 2.623 304 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.214 304 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.214 304 G C 1.388 176.235 174.900 -0.088 0.000 1.138 304 G CA 0.693 45.775 45.100 -0.029 0.000 0.794 304 G HN 0.799 nan 8.290 nan 0.000 0.535 305 W N 3.104 124.376 121.300 -0.046 0.000 2.305 305 W HA -0.301 4.359 4.660 -0.000 0.000 0.308 305 W C 1.641 178.119 176.519 -0.069 0.000 1.226 305 W CA 1.247 58.546 57.345 -0.077 0.000 1.253 305 W CB -0.911 28.510 29.460 -0.065 0.000 1.146 305 W HN 0.498 nan 8.180 nan 0.000 0.507 306 N N 0.441 118.405 118.700 -1.226 0.000 2.216 306 N HA -0.190 4.549 4.740 -0.000 0.000 0.183 306 N C 1.842 177.106 175.510 -0.411 0.000 1.017 306 N CA 1.359 53.764 53.050 -1.076 0.000 0.861 306 N CB -0.898 36.787 38.487 -1.336 0.000 0.986 306 N HN 0.290 nan 8.380 nan 0.000 0.428 307 E N 0.392 120.388 120.200 -0.341 0.000 2.152 307 E HA 0.003 4.353 4.350 -0.000 0.000 0.192 307 E C 1.909 178.410 176.600 -0.166 0.000 0.983 307 E CA 0.414 56.692 56.400 -0.204 0.000 0.818 307 E CB 0.081 29.682 29.700 -0.164 0.000 0.758 307 E HN 0.412 nan 8.360 nan 0.000 0.467 308 L N 0.232 121.355 121.223 -0.168 0.000 2.093 308 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 308 L C 2.117 178.873 176.870 -0.190 0.000 1.085 308 L CA 0.472 55.187 54.840 -0.208 0.000 0.755 308 L CB -0.137 41.753 42.059 -0.281 0.000 0.904 308 L HN 0.210 nan 8.230 nan 0.000 0.435 309 L N -0.689 120.483 121.223 -0.084 0.000 2.240 309 L HA -0.079 4.261 4.340 -0.000 0.000 0.211 309 L C 2.202 179.123 176.870 0.087 0.000 1.106 309 L CA 1.511 56.365 54.840 0.023 0.000 0.793 309 L CB -0.424 41.732 42.059 0.162 0.000 0.927 309 L HN 0.138 nan 8.230 nan 0.000 0.446 310 I N -1.058 119.506 120.570 -0.010 0.000 2.353 310 I HA -0.221 3.949 4.170 -0.000 0.000 0.248 310 I C 2.545 178.334 176.117 -0.546 0.000 1.119 310 I CA 0.934 62.119 61.300 -0.192 0.000 1.417 310 I CB -0.440 37.494 38.000 -0.110 0.000 1.078 310 I HN 0.178 nan 8.210 nan 0.000 0.421 311 A N 0.354 122.995 122.820 -0.298 0.000 1.883 311 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 311 A C 2.504 179.950 177.584 -0.230 0.000 1.186 311 A CA 2.339 54.224 52.037 -0.253 0.000 0.624 311 A CB -0.811 18.097 19.000 -0.153 0.000 0.822 311 A HN 0.365 nan 8.150 nan 0.000 0.444 312 S N -0.349 115.247 115.700 -0.173 0.000 2.356 312 S HA -0.145 4.325 4.470 -0.000 0.000 0.223 312 S C 1.686 176.277 174.600 -0.016 0.000 1.032 312 S CA 1.695 59.841 58.200 -0.090 0.000 1.005 312 S CB -0.634 62.510 63.200 -0.094 0.000 0.867 312 S HN 0.843 nan 8.310 nan 0.000 0.449 313 F N 2.068 122.007 119.950 -0.018 0.000 2.234 313 F HA 0.075 4.602 4.527 -0.000 0.000 0.299 313 F C 2.118 177.914 175.800 -0.006 0.000 1.087 313 F CA 0.849 58.845 58.000 -0.007 0.000 1.340 313 F CB -1.122 37.876 39.000 -0.003 0.000 1.031 313 F HN 0.011 nan 8.300 nan 0.000 0.500 314 S N 0.187 115.504 115.700 -0.638 0.000 2.348 314 S HA -0.239 4.231 4.470 -0.000 0.000 0.221 314 S C 2.042 176.562 174.600 -0.135 0.000 1.033 314 S CA 1.342 59.274 58.200 -0.446 0.000 1.010 314 S CB -0.856 62.015 63.200 -0.549 0.000 0.891 314 S HN 0.641 nan 8.310 nan 0.000 0.442 315 H N 1.789 120.762 119.070 -0.163 0.000 2.289 315 H HA -0.072 4.484 4.556 -0.000 0.000 0.296 315 H C 2.290 177.596 175.328 -0.037 0.000 1.091 315 H CA 2.105 58.104 56.048 -0.082 0.000 1.274 315 H CB -0.331 29.392 29.762 -0.066 0.000 1.364 315 H HN 0.253 nan 8.280 nan 0.000 0.490 316 R N 0.502 121.116 120.500 0.190 0.000 2.371 316 R HA -0.055 4.285 4.340 -0.000 0.000 0.226 316 R C 0.972 177.313 176.300 0.067 0.000 1.132 316 R CA 1.231 57.415 56.100 0.139 0.000 1.027 316 R CB -0.019 30.349 30.300 0.114 0.000 0.848 316 R HN 0.089 nan 8.270 nan 0.000 0.479 317 S N -0.219 115.502 115.700 0.035 0.000 2.583 317 S HA 0.201 4.671 4.470 -0.000 0.000 0.239 317 S C 1.137 175.719 174.600 -0.029 0.000 0.966 317 S CA -0.432 57.775 58.200 0.012 0.000 0.973 317 S CB 0.140 63.371 63.200 0.052 0.000 0.794 317 S HN 0.264 nan 8.310 nan 0.000 0.463 318 I N 1.730 122.264 120.570 -0.061 0.000 2.142 318 I HA -0.192 3.978 4.170 -0.000 0.000 0.240 318 I C 2.658 178.758 176.117 -0.027 0.000 1.078 318 I CA 1.355 62.605 61.300 -0.082 0.000 1.343 318 I CB -0.382 37.542 38.000 -0.127 0.000 1.046 318 I HN 0.370 nan 8.210 nan 0.000 0.405 319 A N 0.253 123.072 122.820 -0.001 0.000 2.121 319 A HA -0.010 4.310 4.320 -0.000 0.000 0.218 319 A C 1.273 178.883 177.584 0.044 0.000 1.154 319 A CA 0.427 52.478 52.037 0.024 0.000 0.679 319 A CB -0.561 18.462 19.000 0.038 0.000 0.795 319 A HN 0.227 nan 8.150 nan 0.000 0.458 320 V N 0.607 120.547 119.914 0.043 0.000 2.530 320 V HA 0.431 4.551 4.120 -0.000 0.000 0.282 320 V C -0.011 176.133 176.094 0.084 0.000 1.048 320 V CA -0.715 61.635 62.300 0.082 0.000 0.997 320 V CB 1.018 32.885 31.823 0.074 0.000 0.987 320 V HN 0.363 nan 8.190 nan 0.000 0.477 321 K N 5.886 126.352 120.400 0.109 0.000 2.284 321 K HA 0.257 4.577 4.320 -0.000 0.000 0.287 321 K C -0.037 176.668 176.600 0.175 0.000 1.081 321 K CA 0.335 56.686 56.287 0.107 0.000 0.910 321 K CB -0.245 32.305 32.500 0.084 0.000 1.088 321 K HN 0.814 nan 8.250 nan 0.000 0.478 322 D N 2.528 123.017 120.400 0.148 0.000 2.697 322 D HA -0.182 4.458 4.640 -0.000 0.000 0.238 322 D C 0.058 176.503 176.300 0.241 0.000 1.152 322 D CA 1.668 55.778 54.000 0.183 0.000 0.666 322 D CB -1.259 39.723 40.800 0.303 0.000 1.037 322 D HN 0.787 nan 8.370 nan 0.000 0.423 323 G N -1.101 107.793 108.800 0.157 0.000 2.430 323 G HA2 0.568 4.528 3.960 -0.000 0.000 0.300 323 G HA3 0.568 4.528 3.960 -0.000 0.000 0.300 323 G C -0.811 174.156 174.900 0.113 0.000 1.330 323 G CA -0.426 44.804 45.100 0.217 0.000 0.813 323 G HN 0.388 nan 8.290 nan 0.000 0.487 324 I N -2.265 118.412 120.570 0.177 0.000 2.957 324 I HA 0.914 5.084 4.170 -0.000 0.000 0.310 324 I C -1.269 174.856 176.117 0.014 0.000 1.063 324 I CA -1.424 59.947 61.300 0.119 0.000 1.033 324 I CB 2.298 40.412 38.000 0.189 0.000 1.230 324 I HN 0.552 nan 8.210 nan 0.000 0.447 325 L N 4.238 125.437 121.223 -0.040 0.000 2.318 325 L HA 0.562 4.902 4.340 -0.000 0.000 0.277 325 L C -1.121 175.705 176.870 -0.073 0.000 1.008 325 L CA -0.340 54.370 54.840 -0.217 0.000 0.846 325 L CB 1.051 42.958 42.059 -0.254 0.000 1.220 325 L HN 0.577 nan 8.230 nan 0.000 0.423 326 L N 3.894 125.072 121.223 -0.076 0.000 2.453 326 L HA 0.453 4.793 4.340 -0.000 0.000 0.261 326 L C 1.668 178.536 176.870 -0.004 0.000 1.179 326 L CA 0.838 55.651 54.840 -0.046 0.000 0.813 326 L CB 0.837 42.865 42.059 -0.051 0.000 1.110 326 L HN 0.782 nan 8.230 nan 0.000 0.466 327 A N 0.229 123.058 122.820 0.014 0.000 2.168 327 A HA -0.088 4.232 4.320 -0.000 0.000 0.215 327 A C 1.736 179.336 177.584 0.027 0.000 1.152 327 A CA 1.400 53.454 52.037 0.029 0.000 0.716 327 A CB -0.948 18.077 19.000 0.042 0.000 0.794 327 A HN 0.879 nan 8.150 nan 0.000 0.465 328 T N -4.670 109.899 114.554 0.024 0.000 3.148 328 T HA 0.377 4.727 4.350 -0.000 0.000 0.253 328 T C 1.457 176.181 174.700 0.039 0.000 1.134 328 T CA 1.099 63.216 62.100 0.027 0.000 1.051 328 T CB 0.077 68.960 68.868 0.025 0.000 0.959 328 T HN 1.526 nan 8.240 nan 0.000 0.525 329 G N 0.905 109.734 108.800 0.048 0.000 2.213 329 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.236 329 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.236 329 G C 0.015 175.010 174.900 0.157 0.000 0.991 329 G CA 0.045 45.194 45.100 0.081 0.000 0.629 329 G HN 0.589 nan 8.290 nan 0.000 0.517 330 L N -0.019 121.288 121.223 0.140 0.000 2.482 330 L HA 0.734 5.074 4.340 -0.000 0.000 0.242 330 L C 0.847 177.931 176.870 0.357 0.000 1.210 330 L CA -0.835 54.141 54.840 0.228 0.000 0.819 330 L CB 0.411 42.538 42.059 0.112 0.000 1.203 330 L HN 0.195 nan 8.230 nan 0.000 0.495 331 H N -1.367 117.729 119.070 0.045 0.000 2.865 331 H HA 0.649 5.205 4.556 -0.000 0.000 0.372 331 H C -1.202 174.176 175.328 0.084 0.000 1.173 331 H CA -0.674 55.419 56.048 0.075 0.000 1.147 331 H CB 2.037 31.850 29.762 0.086 0.000 1.805 331 H HN 0.092 nan 8.280 nan 0.000 0.553 332 V N 1.808 121.875 119.914 0.254 0.000 2.525 332 V HA 0.202 4.322 4.120 -0.000 0.000 0.299 332 V C -0.623 175.668 176.094 0.328 0.000 1.034 332 V CA -0.728 61.688 62.300 0.194 0.000 0.863 332 V CB 1.356 33.239 31.823 0.099 0.000 0.999 332 V HN 0.830 nan 8.190 nan 0.000 0.423 333 H N 3.483 122.655 119.070 0.170 0.000 2.525 333 H HA 0.516 5.072 4.556 -0.000 0.000 0.340 333 H C 1.193 176.658 175.328 0.228 0.000 1.168 333 H CA -0.327 55.853 56.048 0.220 0.000 1.247 333 H CB 1.294 31.139 29.762 0.138 0.000 1.568 333 H HN 0.505 nan 8.280 nan 0.000 0.536 334 R N 1.203 121.310 120.500 -0.655 0.000 2.143 334 R HA -0.261 4.079 4.340 -0.000 0.000 0.239 334 R C 1.641 177.859 176.300 -0.137 0.000 1.126 334 R CA 2.296 58.260 56.100 -0.227 0.000 0.927 334 R CB -0.321 29.827 30.300 -0.253 0.000 0.860 334 R HN 0.716 nan 8.270 nan 0.000 0.433 335 N N 0.240 118.817 118.700 -0.204 0.000 2.060 335 N HA -0.181 4.559 4.740 -0.000 0.000 0.195 335 N C 1.824 177.366 175.510 0.053 0.000 1.028 335 N CA 1.918 55.003 53.050 0.058 0.000 0.861 335 N CB -0.580 38.023 38.487 0.195 0.000 1.029 335 N HN 0.165 nan 8.380 nan 0.000 0.428 336 S N 1.397 117.116 115.700 0.031 0.000 2.377 336 S HA -0.192 4.278 4.470 -0.000 0.000 0.224 336 S C 2.230 176.755 174.600 -0.125 0.000 1.042 336 S CA 1.617 59.800 58.200 -0.028 0.000 1.086 336 S CB -0.745 62.439 63.200 -0.027 0.000 0.995 336 S HN 0.576 nan 8.310 nan 0.000 0.428 337 A N 2.238 124.867 122.820 -0.318 0.000 1.873 337 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 337 A C 1.966 179.400 177.584 -0.250 0.000 1.193 337 A CA 1.977 53.729 52.037 -0.474 0.000 0.629 337 A CB -1.370 16.930 19.000 -1.167 0.000 0.826 337 A HN 0.623 nan 8.150 nan 0.000 0.447 338 H N -0.360 118.607 119.070 -0.172 0.000 2.394 338 H HA -0.119 4.437 4.556 -0.000 0.000 0.297 338 H C 2.503 177.798 175.328 -0.056 0.000 1.113 338 H CA 1.897 57.900 56.048 -0.075 0.000 1.277 338 H CB -0.122 29.614 29.762 -0.043 0.000 1.370 338 H HN 0.505 nan 8.280 nan 0.000 0.506 339 S N -0.082 115.650 115.700 0.052 0.000 2.406 339 S HA -0.004 4.466 4.470 -0.000 0.000 0.228 339 S C 2.095 176.691 174.600 -0.007 0.000 1.020 339 S CA 0.614 58.829 58.200 0.024 0.000 0.965 339 S CB -0.000 63.211 63.200 0.018 0.000 0.798 339 S HN 0.497 nan 8.310 nan 0.000 0.488 340 A N 0.616 123.410 122.820 -0.044 0.000 2.261 340 A HA 0.468 4.787 4.320 -0.000 0.000 0.208 340 A C 1.432 179.001 177.584 -0.025 0.000 1.223 340 A CA 0.552 52.563 52.037 -0.043 0.000 0.833 340 A CB -1.067 17.886 19.000 -0.078 0.000 0.830 340 A HN 0.780 nan 8.150 nan 0.000 0.483 341 G N -1.065 107.721 108.800 -0.024 0.000 2.273 341 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.280 341 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.280 341 G C 0.582 175.477 174.900 -0.010 0.000 1.047 341 G CA 0.870 45.964 45.100 -0.010 0.000 0.869 341 G HN 1.608 nan 8.290 nan 0.000 0.502 342 V N -3.744 116.125 119.914 -0.075 0.000 3.337 342 V HA 0.583 4.703 4.120 -0.000 0.000 0.307 342 V C 2.200 178.200 176.094 -0.156 0.000 1.505 342 V CA 1.051 63.326 62.300 -0.041 0.000 1.072 342 V CB -0.119 31.706 31.823 0.003 0.000 0.929 342 V HN 0.831 nan 8.190 nan 0.000 0.455 343 G N 1.646 110.225 108.800 -0.368 0.000 2.513 343 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.219 343 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.219 343 G C 1.620 176.288 174.900 -0.386 0.000 1.160 343 G CA 1.927 46.553 45.100 -0.789 0.000 0.767 343 G HN 0.898 nan 8.290 nan 0.000 0.571 344 A N 0.963 123.639 122.820 -0.241 0.000 1.852 344 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 344 A C 2.370 179.924 177.584 -0.051 0.000 1.215 344 A CA 1.760 53.727 52.037 -0.116 0.000 0.641 344 A CB -0.670 18.247 19.000 -0.139 0.000 0.838 344 A HN 0.300 nan 8.150 nan 0.000 0.450 345 I N -1.349 119.196 120.570 -0.042 0.000 2.530 345 I HA -0.184 3.986 4.170 -0.000 0.000 0.257 345 I C 2.134 178.327 176.117 0.127 0.000 1.179 345 I CA 1.247 62.566 61.300 0.032 0.000 1.440 345 I CB -0.876 37.170 38.000 0.077 0.000 1.087 345 I HN 0.492 nan 8.210 nan 0.000 0.440 346 F N 1.414 121.334 119.950 -0.050 0.000 2.163 346 F HA -0.228 4.299 4.527 -0.000 0.000 0.297 346 F C 2.190 177.983 175.800 -0.012 0.000 1.094 346 F CA 1.411 59.398 58.000 -0.022 0.000 1.290 346 F CB 0.004 38.961 39.000 -0.072 0.000 1.017 346 F HN 0.089 nan 8.300 nan 0.000 0.483 347 D N 0.042 120.496 120.400 0.090 0.000 2.178 347 D HA -0.130 4.510 4.640 -0.000 0.000 0.201 347 D C 2.306 178.581 176.300 -0.042 0.000 0.980 347 D CA 0.931 54.940 54.000 0.015 0.000 0.842 347 D CB -0.316 40.534 40.800 0.083 0.000 0.948 347 D HN 0.320 nan 8.370 nan 0.000 0.472 348 R N 0.322 120.807 120.500 -0.026 0.000 2.073 348 R HA -0.068 4.272 4.340 -0.000 0.000 0.234 348 R C 2.384 178.642 176.300 -0.071 0.000 1.134 348 R CA 0.696 56.771 56.100 -0.041 0.000 0.952 348 R CB -0.471 29.811 30.300 -0.030 0.000 0.850 348 R HN 0.074 nan 8.270 nan 0.000 0.433 349 V N 1.572 121.439 119.914 -0.079 0.000 2.407 349 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 349 V C 2.324 178.310 176.094 -0.180 0.000 1.055 349 V CA 1.548 63.779 62.300 -0.115 0.000 1.049 349 V CB -0.353 31.442 31.823 -0.046 0.000 0.662 349 V HN 0.306 nan 8.190 nan 0.000 0.455 350 L N 0.299 121.379 121.223 -0.237 0.000 2.005 350 L HA -0.136 4.204 4.340 -0.000 0.000 0.207 350 L C 2.701 179.494 176.870 -0.128 0.000 1.072 350 L CA 2.212 56.923 54.840 -0.215 0.000 0.744 350 L CB -0.857 41.058 42.059 -0.241 0.000 0.895 350 L HN 0.571 nan 8.230 nan 0.000 0.433 351 T N -4.713 109.784 114.554 -0.095 0.000 3.088 351 T HA -0.007 4.343 4.350 -0.000 0.000 0.259 351 T C 1.498 176.156 174.700 -0.071 0.000 1.122 351 T CA 0.408 62.467 62.100 -0.068 0.000 1.095 351 T CB 0.112 68.954 68.868 -0.044 0.000 0.930 351 T HN 0.142 nan 8.240 nan 0.000 0.508 352 E N 0.188 120.338 120.200 -0.083 0.000 2.431 352 E HA 0.377 4.727 4.350 -0.000 0.000 0.200 352 E C 1.573 178.115 176.600 -0.097 0.000 0.995 352 E CA 0.223 56.575 56.400 -0.081 0.000 0.915 352 E CB 0.475 30.131 29.700 -0.074 0.000 0.930 352 E HN 0.508 nan 8.360 nan 0.000 0.496 353 L N -1.291 119.859 121.223 -0.120 0.000 2.862 353 L HA 0.125 4.465 4.340 -0.000 0.000 0.169 353 L C 2.103 178.886 176.870 -0.145 0.000 1.164 353 L CA 0.120 54.875 54.840 -0.142 0.000 0.858 353 L CB -0.520 41.423 42.059 -0.194 0.000 1.329 353 L HN -0.180 nan 8.230 nan 0.000 0.514 354 V N 0.868 120.687 119.914 -0.159 0.000 2.214 354 V HA -0.349 3.770 4.120 -0.000 0.000 0.247 354 V C 2.807 178.830 176.094 -0.119 0.000 1.051 354 V CA 2.604 64.818 62.300 -0.144 0.000 1.003 354 V CB -0.924 30.822 31.823 -0.129 0.000 0.635 354 V HN 0.692 nan 8.190 nan 0.000 0.447 355 S N 0.012 115.653 115.700 -0.098 0.000 2.372 355 S HA -0.332 4.138 4.470 -0.000 0.000 0.227 355 S C 1.989 176.543 174.600 -0.077 0.000 1.044 355 S CA 1.903 60.057 58.200 -0.075 0.000 1.050 355 S CB -0.550 62.614 63.200 -0.061 0.000 0.901 355 S HN 0.512 nan 8.310 nan 0.000 0.447 356 K N 1.142 121.493 120.400 -0.082 0.000 2.026 356 K HA 0.103 4.423 4.320 -0.000 0.000 0.208 356 K C 2.350 178.897 176.600 -0.087 0.000 1.048 356 K CA 1.571 57.812 56.287 -0.077 0.000 0.929 356 K CB -0.653 31.802 32.500 -0.075 0.000 0.713 356 K HN 0.544 nan 8.250 nan 0.000 0.439 357 M N 0.087 119.620 119.600 -0.111 0.000 2.213 357 M HA -0.150 4.330 4.480 -0.000 0.000 0.263 357 M C 2.381 178.585 176.300 -0.159 0.000 1.062 357 M CA 1.368 56.584 55.300 -0.140 0.000 1.105 357 M CB -0.265 32.217 32.600 -0.197 0.000 1.385 357 M HN 0.106 nan 8.290 nan 0.000 0.417 358 R N 0.788 121.205 120.500 -0.139 0.000 2.064 358 R HA -0.147 4.193 4.340 -0.000 0.000 0.228 358 R C 1.627 177.884 176.300 -0.072 0.000 1.144 358 R CA 1.977 58.011 56.100 -0.111 0.000 0.932 358 R CB -0.180 30.070 30.300 -0.084 0.000 0.833 358 R HN 0.221 nan 8.270 nan 0.000 0.429 359 D N 1.195 121.559 120.400 -0.060 0.000 2.205 359 D HA -0.268 4.372 4.640 -0.000 0.000 0.190 359 D C 1.798 178.072 176.300 -0.043 0.000 1.002 359 D CA 2.307 56.281 54.000 -0.044 0.000 0.848 359 D CB -0.471 40.303 40.800 -0.043 0.000 0.975 359 D HN 0.478 nan 8.370 nan 0.000 0.449 360 M N -0.170 119.397 119.600 -0.055 0.000 2.748 360 M HA 0.023 4.503 4.480 -0.000 0.000 0.241 360 M C 0.221 176.482 176.300 -0.063 0.000 1.080 360 M CA 0.730 55.992 55.300 -0.063 0.000 1.068 360 M CB -0.263 32.293 32.600 -0.074 0.000 1.536 360 M HN -0.063 nan 8.290 nan 0.000 0.540 361 Q N 1.760 121.533 119.800 -0.044 0.000 2.439 361 Q HA -0.172 4.168 4.340 -0.000 0.000 0.325 361 Q C -0.227 175.779 176.000 0.009 0.000 1.372 361 Q CA 0.359 56.154 55.803 -0.014 0.000 0.909 361 Q CB -0.777 27.977 28.738 0.027 0.000 1.167 361 Q HN 0.844 nan 8.270 nan 0.000 0.418 362 M N 1.734 121.327 119.600 -0.012 0.000 2.251 362 M HA -0.001 4.479 4.480 -0.000 0.000 0.343 362 M C 0.321 176.761 176.300 0.233 0.000 1.245 362 M CA 0.956 56.296 55.300 0.066 0.000 1.061 362 M CB 0.322 32.958 32.600 0.059 0.000 1.723 362 M HN 0.376 nan 8.290 nan 0.000 0.449 363 D N 3.730 124.287 120.400 0.261 0.000 2.440 363 D HA 0.283 4.923 4.640 -0.000 0.000 0.258 363 D C 0.209 176.606 176.300 0.162 0.000 1.092 363 D CA -0.582 53.592 54.000 0.289 0.000 1.016 363 D CB 0.794 41.783 40.800 0.315 0.000 1.141 363 D HN 0.570 nan 8.370 nan 0.000 0.552 364 K N -0.807 119.616 120.400 0.039 0.000 2.097 364 K HA -0.086 4.234 4.320 -0.000 0.000 0.206 364 K C 1.786 178.333 176.600 -0.089 0.000 1.049 364 K CA 1.486 57.700 56.287 -0.121 0.000 0.933 364 K CB -0.328 32.117 32.500 -0.093 0.000 0.717 364 K HN 0.484 nan 8.250 nan 0.000 0.442 365 T N 1.286 115.791 114.554 -0.082 0.000 2.777 365 T HA -0.116 4.234 4.350 -0.000 0.000 0.266 365 T C 1.631 176.206 174.700 -0.207 0.000 1.040 365 T CA 1.210 63.169 62.100 -0.235 0.000 1.141 365 T CB -0.080 68.453 68.868 -0.558 0.000 0.868 365 T HN 0.317 nan 8.240 nan 0.000 0.444 366 E N 0.637 120.790 120.200 -0.079 0.000 2.031 366 E HA -0.082 4.268 4.350 -0.000 0.000 0.193 366 E C 2.168 178.788 176.600 0.032 0.000 0.994 366 E CA 0.867 57.285 56.400 0.029 0.000 0.800 366 E CB -0.301 29.484 29.700 0.141 0.000 0.752 366 E HN 0.223 nan 8.360 nan 0.000 0.447 367 L N 0.896 122.129 121.223 0.018 0.000 2.043 367 L HA -0.163 4.177 4.340 -0.000 0.000 0.212 367 L C 2.165 179.045 176.870 0.016 0.000 1.075 367 L CA 2.376 57.218 54.840 0.003 0.000 0.752 367 L CB -0.854 41.129 42.059 -0.126 0.000 0.891 367 L HN 0.152 nan 8.230 nan 0.000 0.432 368 G N -1.249 107.555 108.800 0.006 0.000 2.459 368 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.217 368 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.217 368 G C 1.606 176.559 174.900 0.088 0.000 1.183 368 G CA 1.039 46.186 45.100 0.078 0.000 0.776 368 G HN 0.554 nan 8.290 nan 0.000 0.552 369 C N 0.278 119.601 119.300 0.039 0.000 2.413 369 C HA -0.007 4.453 4.460 -0.000 0.000 0.276 369 C C 2.960 178.024 174.990 0.124 0.000 1.236 369 C CA 0.753 59.816 59.018 0.076 0.000 1.735 369 C CB -1.127 26.658 27.740 0.076 0.000 2.031 369 C HN 0.449 nan 8.230 nan 0.000 0.474 370 L N 0.185 121.473 121.223 0.108 0.000 2.042 370 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 370 L C 2.941 179.874 176.870 0.106 0.000 1.076 370 L CA 1.580 56.482 54.840 0.102 0.000 0.749 370 L CB -0.742 41.353 42.059 0.060 0.000 0.893 370 L HN 0.408 nan 8.230 nan 0.000 0.432 371 R N 0.019 120.591 120.500 0.120 0.000 2.081 371 R HA -0.129 4.211 4.340 -0.000 0.000 0.235 371 R C 2.346 178.784 176.300 0.230 0.000 1.131 371 R CA 1.407 57.606 56.100 0.165 0.000 0.960 371 R CB -0.568 29.877 30.300 0.242 0.000 0.856 371 R HN 0.349 nan 8.270 nan 0.000 0.436 372 A N 1.188 124.119 122.820 0.185 0.000 2.070 372 A HA -0.110 4.210 4.320 -0.000 0.000 0.220 372 A C 2.126 179.787 177.584 0.129 0.000 1.159 372 A CA 1.065 53.126 52.037 0.041 0.000 0.656 372 A CB -0.424 18.605 19.000 0.049 0.000 0.800 372 A HN 0.187 nan 8.150 nan 0.000 0.453 373 I N -0.855 119.818 120.570 0.173 0.000 2.286 373 I HA -0.159 4.011 4.170 -0.000 0.000 0.245 373 I C 2.278 178.491 176.117 0.160 0.000 1.104 373 I CA 0.822 62.242 61.300 0.199 0.000 1.397 373 I CB -0.221 37.908 38.000 0.215 0.000 1.072 373 I HN 0.148 nan 8.210 nan 0.000 0.417 374 V N 0.885 120.865 119.914 0.111 0.000 2.295 374 V HA -0.272 3.847 4.120 -0.000 0.000 0.246 374 V C 2.401 178.536 176.094 0.068 0.000 1.049 374 V CA 1.650 63.992 62.300 0.071 0.000 1.024 374 V CB -0.538 31.301 31.823 0.027 0.000 0.648 374 V HN 0.365 nan 8.190 nan 0.000 0.447 375 L N -0.796 120.455 121.223 0.046 0.000 2.093 375 L HA 0.000 4.340 4.340 -0.000 0.000 0.208 375 L C 1.332 178.190 176.870 -0.021 0.000 1.085 375 L CA 1.780 56.604 54.840 -0.026 0.000 0.755 375 L CB -0.525 41.450 42.059 -0.139 0.000 0.904 375 L HN 0.255 nan 8.230 nan 0.000 0.435 376 F N 0.973 121.003 119.950 0.132 0.000 2.833 376 F HA 0.253 4.780 4.527 -0.000 0.000 0.327 376 F C 0.726 176.569 175.800 0.072 0.000 1.184 376 F CA -0.883 57.180 58.000 0.105 0.000 1.328 376 F CB -1.368 37.664 39.000 0.053 0.000 1.440 376 F HN 0.112 nan 8.300 nan 0.000 0.569 377 N N 3.148 121.986 118.700 0.229 0.000 2.422 377 N HA 0.130 4.870 4.740 -0.000 0.000 0.264 377 N C -1.700 173.893 175.510 0.137 0.000 1.063 377 N CA -1.765 51.378 53.050 0.155 0.000 0.959 377 N CB 1.647 40.199 38.487 0.109 0.000 1.087 377 N HN 0.038 nan 8.380 nan 0.000 0.483 378 P HA 0.078 nan 4.420 nan 0.000 0.235 378 P C -0.308 177.031 177.300 0.064 0.000 1.177 378 P CA 0.555 63.703 63.100 0.080 0.000 0.785 378 P CB 0.562 32.300 31.700 0.062 0.000 0.885 379 D N -0.165 120.273 120.400 0.062 0.000 2.319 379 D HA 0.055 4.695 4.640 -0.000 0.000 0.230 379 D C 0.195 176.523 176.300 0.046 0.000 1.094 379 D CA 0.324 54.352 54.000 0.047 0.000 0.856 379 D CB -0.161 40.663 40.800 0.041 0.000 0.915 379 D HN 0.087 nan 8.370 nan 0.000 0.517 380 S N 1.167 116.901 115.700 0.057 0.000 2.505 380 S HA 0.105 4.575 4.470 -0.000 0.000 0.276 380 S C 0.627 175.257 174.600 0.049 0.000 1.274 380 S CA -0.477 57.758 58.200 0.057 0.000 1.053 380 S CB 1.231 64.477 63.200 0.076 0.000 0.919 380 S HN 0.066 nan 8.310 nan 0.000 0.490 381 K N 1.503 121.929 120.400 0.043 0.000 2.469 381 K HA 0.286 4.606 4.320 -0.000 0.000 0.274 381 K C 1.419 178.042 176.600 0.039 0.000 0.983 381 K CA 0.583 56.892 56.287 0.037 0.000 0.974 381 K CB 0.049 32.570 32.500 0.034 0.000 0.913 381 K HN 0.910 nan 8.250 nan 0.000 0.493 382 G N 1.319 110.139 108.800 0.033 0.000 2.245 382 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.264 382 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.264 382 G C -0.021 174.897 174.900 0.030 0.000 0.985 382 G CA -0.062 45.056 45.100 0.030 0.000 0.625 382 G HN 0.469 nan 8.290 nan 0.000 0.536 383 L N 2.136 123.381 121.223 0.036 0.000 2.660 383 L HA 0.421 4.761 4.340 -0.000 0.000 0.272 383 L C 1.895 178.779 176.870 0.023 0.000 1.194 383 L CA 1.511 56.372 54.840 0.036 0.000 0.945 383 L CB 0.681 42.767 42.059 0.045 0.000 1.212 383 L HN 0.436 nan 8.230 nan 0.000 0.490 384 S N 4.212 119.922 115.700 0.016 0.000 2.392 384 S HA -0.205 4.265 4.470 -0.000 0.000 0.225 384 S C 1.054 175.656 174.600 0.004 0.000 1.041 384 S CA 1.697 59.901 58.200 0.007 0.000 1.100 384 S CB -0.164 63.036 63.200 -0.001 0.000 1.029 384 S HN 0.796 nan 8.310 nan 0.000 0.424 385 N N 0.833 119.533 118.700 -0.000 0.000 2.626 385 N HA 0.384 5.124 4.740 -0.000 0.000 0.242 385 N C -2.456 173.055 175.510 0.001 0.000 1.005 385 N CA -1.941 51.106 53.050 -0.005 0.000 0.905 385 N CB 1.626 40.102 38.487 -0.017 0.000 1.128 385 N HN 0.139 nan 8.380 nan 0.000 0.512 386 P HA -0.070 nan 4.420 nan 0.000 0.216 386 P C 0.973 178.276 177.300 0.006 0.000 1.150 386 P CA 1.076 64.186 63.100 0.017 0.000 0.837 386 P CB 0.415 32.127 31.700 0.019 0.000 0.786 387 A N -0.168 122.647 122.820 -0.007 0.000 1.898 387 A HA -0.231 4.089 4.320 -0.000 0.000 0.216 387 A C 2.286 179.842 177.584 -0.047 0.000 1.181 387 A CA 1.642 53.666 52.037 -0.021 0.000 0.620 387 A CB -1.309 17.678 19.000 -0.021 0.000 0.819 387 A HN 0.176 nan 8.150 nan 0.000 0.442 388 E N -0.329 119.840 120.200 -0.052 0.000 2.209 388 E HA -0.126 4.224 4.350 -0.000 0.000 0.196 388 E C 1.750 178.283 176.600 -0.113 0.000 0.993 388 E CA 1.209 57.557 56.400 -0.085 0.000 0.819 388 E CB -0.071 29.584 29.700 -0.075 0.000 0.745 388 E HN 0.396 nan 8.360 nan 0.000 0.477 389 V N 0.872 120.749 119.914 -0.062 0.000 2.302 389 V HA -0.163 3.957 4.120 -0.000 0.000 0.243 389 V C 2.355 178.395 176.094 -0.090 0.000 1.036 389 V CA 1.484 63.761 62.300 -0.039 0.000 1.020 389 V CB -0.432 31.434 31.823 0.072 0.000 0.657 389 V HN 0.220 nan 8.190 nan 0.000 0.453 390 E N 0.520 120.691 120.200 -0.048 0.000 2.130 390 E HA -0.256 4.094 4.350 -0.000 0.000 0.196 390 E C 2.266 178.789 176.600 -0.127 0.000 0.998 390 E CA 1.675 58.044 56.400 -0.051 0.000 0.806 390 E CB -0.393 29.300 29.700 -0.012 0.000 0.738 390 E HN 0.524 nan 8.360 nan 0.000 0.459 391 A N 1.117 123.852 122.820 -0.141 0.000 1.849 391 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 391 A C 2.479 179.904 177.584 -0.265 0.000 1.202 391 A CA 1.764 53.699 52.037 -0.170 0.000 0.629 391 A CB -0.967 17.936 19.000 -0.161 0.000 0.834 391 A HN 0.295 nan 8.150 nan 0.000 0.447 392 L N -1.237 119.743 121.223 -0.405 0.000 2.083 392 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 392 L C 2.798 179.311 176.870 -0.596 0.000 1.083 392 L CA 1.769 56.223 54.840 -0.644 0.000 0.752 392 L CB -0.595 40.681 42.059 -1.306 0.000 0.899 392 L HN 0.485 nan 8.230 nan 0.000 0.433 393 R N 0.587 120.808 120.500 -0.466 0.000 2.105 393 R HA -0.197 4.143 4.340 -0.000 0.000 0.239 393 R C 2.056 177.942 176.300 -0.690 0.000 1.135 393 R CA 1.656 57.560 56.100 -0.326 0.000 0.967 393 R CB -0.011 30.180 30.300 -0.182 0.000 0.861 393 R HN 0.463 nan 8.270 nan 0.000 0.442 394 E N -0.148 119.711 120.200 -0.568 0.000 2.112 394 E HA -0.110 4.240 4.350 -0.000 0.000 0.190 394 E C 1.826 178.295 176.600 -0.218 0.000 0.979 394 E CA 0.753 56.847 56.400 -0.510 0.000 0.814 394 E CB 0.140 29.760 29.700 -0.133 0.000 0.762 394 E HN 0.294 nan 8.360 nan 0.000 0.460 395 K N 0.591 120.883 120.400 -0.179 0.000 2.211 395 K HA -0.121 4.199 4.320 -0.000 0.000 0.204 395 K C 2.001 178.582 176.600 -0.032 0.000 1.047 395 K CA 0.919 57.159 56.287 -0.077 0.000 0.935 395 K CB 0.058 32.516 32.500 -0.071 0.000 0.728 395 K HN 0.020 nan 8.250 nan 0.000 0.452 396 V N 0.337 120.210 119.914 -0.069 0.000 2.591 396 V HA -0.187 3.933 4.120 -0.000 0.000 0.249 396 V C 1.785 177.983 176.094 0.173 0.000 1.053 396 V CA 1.252 63.581 62.300 0.048 0.000 1.068 396 V CB -0.534 31.346 31.823 0.096 0.000 0.689 396 V HN 0.161 nan 8.190 nan 0.000 0.462 397 Y N 1.213 121.613 120.300 0.166 0.000 2.089 397 Y HA -0.170 4.380 4.550 -0.000 0.000 0.282 397 Y C 2.690 178.623 175.900 0.055 0.000 1.139 397 Y CA 0.873 59.132 58.100 0.265 0.000 1.123 397 Y CB -1.651 36.981 38.460 0.288 0.000 0.980 397 Y HN 0.184 nan 8.280 nan 0.000 0.493 398 A N -0.210 122.724 122.820 0.190 0.000 1.915 398 A HA -0.275 4.045 4.320 -0.000 0.000 0.220 398 A C 2.511 180.093 177.584 -0.003 0.000 1.198 398 A CA 2.791 54.853 52.037 0.041 0.000 0.647 398 A CB -1.199 17.826 19.000 0.043 0.000 0.825 398 A HN 0.466 nan 8.150 nan 0.000 0.456 399 S N -0.846 114.881 115.700 0.045 0.000 2.357 399 S HA -0.070 4.400 4.470 -0.000 0.000 0.221 399 S C 1.853 176.505 174.600 0.087 0.000 1.031 399 S CA 1.135 59.368 58.200 0.054 0.000 0.982 399 S CB -0.478 62.753 63.200 0.051 0.000 0.853 399 S HN 0.493 nan 8.310 nan 0.000 0.458 400 L N 2.316 123.616 121.223 0.128 0.000 2.043 400 L HA -0.114 4.226 4.340 -0.000 0.000 0.212 400 L C 2.220 179.170 176.870 0.132 0.000 1.075 400 L CA 2.007 56.974 54.840 0.211 0.000 0.752 400 L CB -0.851 41.429 42.059 0.368 0.000 0.891 400 L HN 0.381 nan 8.230 nan 0.000 0.432 401 E N -0.860 119.173 120.200 -0.278 0.000 2.072 401 E HA -0.192 4.158 4.350 -0.000 0.000 0.191 401 E C 2.113 178.617 176.600 -0.160 0.000 0.985 401 E CA 1.090 57.133 56.400 -0.593 0.000 0.801 401 E CB -0.184 28.756 29.700 -1.267 0.000 0.750 401 E HN 0.596 nan 8.360 nan 0.000 0.452 402 A N 0.587 123.362 122.820 -0.074 0.000 1.865 402 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 402 A C 2.122 179.766 177.584 0.101 0.000 1.191 402 A CA 1.702 53.750 52.037 0.019 0.000 0.623 402 A CB -1.202 17.819 19.000 0.036 0.000 0.826 402 A HN 0.636 nan 8.150 nan 0.000 0.444 403 Y N -0.205 120.105 120.300 0.015 0.000 2.315 403 Y HA -0.262 4.288 4.550 -0.000 0.000 0.288 403 Y C 2.318 178.293 175.900 0.125 0.000 1.154 403 Y CA 1.458 59.577 58.100 0.031 0.000 1.229 403 Y CB -0.432 38.047 38.460 0.032 0.000 0.980 403 Y HN 0.389 nan 8.280 nan 0.000 0.540 404 C N 0.093 119.496 119.300 0.172 0.000 2.564 404 C HA -0.020 4.440 4.460 -0.000 0.000 0.281 404 C C 2.566 177.637 174.990 0.135 0.000 1.314 404 C CA 0.773 59.910 59.018 0.197 0.000 1.706 404 C CB -0.761 27.136 27.740 0.260 0.000 2.109 404 C HN 0.464 nan 8.230 nan 0.000 0.502 405 K N 0.025 120.475 120.400 0.083 0.000 2.113 405 K HA -0.208 4.112 4.320 -0.000 0.000 0.208 405 K C 1.958 178.589 176.600 0.052 0.000 1.047 405 K CA 1.504 57.825 56.287 0.056 0.000 0.928 405 K CB -0.341 32.170 32.500 0.018 0.000 0.716 405 K HN 0.624 nan 8.250 nan 0.000 0.446 406 H N 1.384 120.412 119.070 -0.069 0.000 3.170 406 H HA -0.109 4.447 4.556 -0.000 0.000 0.308 406 H C 1.959 177.174 175.328 -0.189 0.000 1.006 406 H CA 1.956 57.934 56.048 -0.118 0.000 1.145 406 H CB -0.290 29.393 29.762 -0.132 0.000 1.647 406 H HN -0.170 nan 8.280 nan 0.000 0.883 407 K N 0.030 120.524 120.400 0.157 0.000 2.159 407 K HA -0.263 4.057 4.320 -0.000 0.000 0.217 407 K C 0.346 176.684 176.600 -0.437 0.000 1.048 407 K CA 2.238 58.344 56.287 -0.302 0.000 0.941 407 K CB -0.672 31.268 32.500 -0.933 0.000 0.738 407 K HN 0.473 nan 8.250 nan 0.000 0.469 408 Y N -0.419 119.842 120.300 -0.065 0.000 2.553 408 Y HA 0.260 4.810 4.550 -0.000 0.000 0.369 408 Y C -1.844 174.046 175.900 -0.017 0.000 0.964 408 Y CA -2.064 56.020 58.100 -0.026 0.000 1.156 408 Y CB 1.111 39.568 38.460 -0.005 0.000 1.218 408 Y HN 0.142 nan 8.280 nan 0.000 0.630 409 P HA -0.265 nan 4.420 nan 0.000 0.216 409 P C 0.812 178.141 177.300 0.048 0.000 1.153 409 P CA 2.040 65.157 63.100 0.027 0.000 0.858 409 P CB 0.400 32.080 31.700 -0.034 0.000 0.789 410 E N 0.445 120.678 120.200 0.055 0.000 2.147 410 E HA -0.214 4.136 4.350 -0.000 0.000 0.199 410 E C 0.837 177.474 176.600 0.062 0.000 1.005 410 E CA 0.894 57.327 56.400 0.054 0.000 0.810 410 E CB -0.915 28.822 29.700 0.062 0.000 0.736 410 E HN 0.435 nan 8.360 nan 0.000 0.460 411 Q N 1.075 120.930 119.800 0.092 0.000 2.569 411 Q HA 0.148 4.488 4.340 -0.000 0.000 0.226 411 Q C -1.982 174.057 176.000 0.064 0.000 1.136 411 Q CA -1.811 54.032 55.803 0.065 0.000 0.947 411 Q CB 1.432 30.198 28.738 0.047 0.000 1.218 411 Q HN 0.087 nan 8.270 nan 0.000 0.547 412 P HA -0.168 nan 4.420 nan 0.000 0.216 412 P C 0.778 178.117 177.300 0.065 0.000 1.153 412 P CA 1.083 64.213 63.100 0.051 0.000 0.858 412 P CB 0.286 32.007 31.700 0.035 0.000 0.789 413 G N -1.059 107.771 108.800 0.050 0.000 3.949 413 G HA2 0.076 4.036 3.960 -0.000 0.000 0.295 413 G HA3 0.076 4.036 3.960 -0.000 0.000 0.295 413 G C 1.137 176.065 174.900 0.047 0.000 1.286 413 G CA -0.247 44.885 45.100 0.053 0.000 1.171 413 G HN 0.059 nan 8.290 nan 0.000 0.586 414 R N 0.049 120.591 120.500 0.070 0.000 2.062 414 R HA 0.030 4.370 4.340 -0.000 0.000 0.229 414 R C 1.897 178.260 176.300 0.106 0.000 1.128 414 R CA 0.962 57.088 56.100 0.043 0.000 0.960 414 R CB -0.542 29.767 30.300 0.016 0.000 0.855 414 R HN 0.275 nan 8.270 nan 0.000 0.432 415 F N 1.057 121.016 119.950 0.015 0.000 2.120 415 F HA -0.108 4.419 4.527 -0.000 0.000 0.300 415 F C 1.885 177.686 175.800 0.000 0.000 1.095 415 F CA 1.596 59.613 58.000 0.030 0.000 1.249 415 F CB -0.718 38.309 39.000 0.044 0.000 0.995 415 F HN 0.154 nan 8.300 nan 0.000 0.480 416 A N -0.325 122.445 122.820 -0.083 0.000 1.968 416 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 416 A C 2.301 179.784 177.584 -0.168 0.000 1.169 416 A CA 1.504 53.414 52.037 -0.212 0.000 0.638 416 A CB -0.706 18.245 19.000 -0.081 0.000 0.812 416 A HN 0.457 nan 8.150 nan 0.000 0.446 417 K N -0.392 119.952 120.400 -0.093 0.000 2.103 417 K HA 0.034 4.354 4.320 -0.000 0.000 0.204 417 K C 1.761 178.308 176.600 -0.088 0.000 1.052 417 K CA 0.903 57.143 56.287 -0.079 0.000 0.945 417 K CB -0.221 32.246 32.500 -0.054 0.000 0.722 417 K HN 0.497 nan 8.250 nan 0.000 0.443 418 L N 0.616 121.788 121.223 -0.085 0.000 2.023 418 L HA -0.150 4.190 4.340 -0.000 0.000 0.205 418 L C 2.271 179.078 176.870 -0.105 0.000 1.073 418 L CA 0.944 55.747 54.840 -0.062 0.000 0.745 418 L CB -0.405 41.660 42.059 0.010 0.000 0.900 418 L HN 0.160 nan 8.230 nan 0.000 0.435 419 L N -0.270 120.824 121.223 -0.215 0.000 2.187 419 L HA -0.223 4.117 4.340 -0.000 0.000 0.213 419 L C 2.338 179.115 176.870 -0.155 0.000 1.100 419 L CA 1.036 55.740 54.840 -0.226 0.000 0.765 419 L CB -0.368 41.432 42.059 -0.431 0.000 0.904 419 L HN 0.306 nan 8.230 nan 0.000 0.437 420 L N -0.817 120.319 121.223 -0.146 0.000 2.551 420 L HA -0.080 4.259 4.340 -0.000 0.000 0.228 420 L C 2.338 179.158 176.870 -0.082 0.000 1.153 420 L CA 0.178 54.954 54.840 -0.107 0.000 0.851 420 L CB -0.349 41.651 42.059 -0.099 0.000 0.959 420 L HN 0.199 nan 8.230 nan 0.000 0.451 421 R N -0.161 120.293 120.500 -0.077 0.000 2.240 421 R HA 0.087 4.427 4.340 -0.000 0.000 0.203 421 R C 2.013 178.275 176.300 -0.064 0.000 1.011 421 R CA 0.558 56.617 56.100 -0.068 0.000 1.007 421 R CB -0.247 30.016 30.300 -0.062 0.000 0.911 421 R HN 0.395 nan 8.270 nan 0.000 0.468 422 L N 0.675 121.863 121.223 -0.058 0.000 2.027 422 L HA -0.086 4.254 4.340 -0.000 0.000 0.206 422 L C -0.587 176.254 176.870 -0.048 0.000 1.074 422 L CA 1.346 56.159 54.840 -0.046 0.000 0.745 422 L CB -1.646 40.397 42.059 -0.026 0.000 0.898 422 L HN 0.051 nan 8.230 nan 0.000 0.433 423 P HA -0.227 nan 4.420 nan 0.000 0.216 423 P C 1.472 178.742 177.300 -0.051 0.000 1.154 423 P CA 1.974 65.046 63.100 -0.047 0.000 0.865 423 P CB -0.011 31.659 31.700 -0.049 0.000 0.789 424 A N -1.037 121.749 122.820 -0.057 0.000 1.898 424 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 424 A C 2.137 179.681 177.584 -0.066 0.000 1.181 424 A CA 1.400 53.401 52.037 -0.060 0.000 0.620 424 A CB -1.600 17.361 19.000 -0.065 0.000 0.819 424 A HN 0.160 nan 8.150 nan 0.000 0.442 425 L N -0.173 121.007 121.223 -0.072 0.000 2.027 425 L HA -0.096 4.244 4.340 -0.000 0.000 0.206 425 L C 2.431 179.256 176.870 -0.075 0.000 1.074 425 L CA 2.480 57.271 54.840 -0.083 0.000 0.745 425 L CB -0.595 41.411 42.059 -0.088 0.000 0.898 425 L HN 0.425 nan 8.230 nan 0.000 0.433 426 R N -0.675 119.787 120.500 -0.063 0.000 2.091 426 R HA -0.119 4.221 4.340 -0.000 0.000 0.238 426 R C 2.250 178.515 176.300 -0.058 0.000 1.136 426 R CA 1.993 58.058 56.100 -0.059 0.000 0.959 426 R CB -0.808 29.466 30.300 -0.045 0.000 0.856 426 R HN 0.435 nan 8.270 nan 0.000 0.437 427 S N 0.176 115.844 115.700 -0.053 0.000 2.343 427 S HA -0.081 4.389 4.470 -0.000 0.000 0.219 427 S C 1.880 176.453 174.600 -0.046 0.000 1.033 427 S CA 1.548 59.718 58.200 -0.050 0.000 1.014 427 S CB -0.322 62.848 63.200 -0.049 0.000 0.915 427 S HN 0.323 nan 8.310 nan 0.000 0.435 428 I N 1.400 121.943 120.570 -0.045 0.000 2.145 428 I HA -0.242 3.928 4.170 -0.000 0.000 0.244 428 I C 2.651 178.753 176.117 -0.026 0.000 1.075 428 I CA 1.323 62.606 61.300 -0.028 0.000 1.332 428 I CB -0.978 37.000 38.000 -0.036 0.000 1.033 428 I HN 0.396 nan 8.210 nan 0.000 0.410 429 G N 1.015 109.778 108.800 -0.061 0.000 2.491 429 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.218 429 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.218 429 G C 1.687 176.539 174.900 -0.081 0.000 1.180 429 G CA 0.731 45.773 45.100 -0.096 0.000 0.774 429 G HN 0.295 nan 8.290 nan 0.000 0.562 430 L N 0.021 121.206 121.223 -0.064 0.000 2.042 430 L HA -0.084 4.256 4.340 -0.000 0.000 0.210 430 L C 2.792 179.654 176.870 -0.014 0.000 1.076 430 L CA 1.502 56.313 54.840 -0.050 0.000 0.749 430 L CB -0.296 41.731 42.059 -0.054 0.000 0.893 430 L HN 0.179 nan 8.230 nan 0.000 0.432 431 K N -0.025 120.379 120.400 0.006 0.000 2.103 431 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 431 K C 1.998 178.718 176.600 0.201 0.000 1.048 431 K CA 1.693 58.020 56.287 0.068 0.000 0.930 431 K CB -0.604 31.918 32.500 0.038 0.000 0.716 431 K HN 0.298 nan 8.250 nan 0.000 0.444 432 C N 0.017 119.393 119.300 0.126 0.000 2.446 432 C HA 0.107 4.567 4.460 -0.000 0.000 0.279 432 C C 2.060 177.059 174.990 0.014 0.000 1.366 432 C CA 0.205 59.285 59.018 0.103 0.000 1.763 432 C CB -0.741 27.019 27.740 0.033 0.000 1.929 432 C HN 0.412 nan 8.230 nan 0.000 0.509 433 L N 0.353 121.578 121.223 0.004 0.000 2.591 433 L HA 0.111 4.451 4.340 -0.000 0.000 0.228 433 L C 0.833 177.733 176.870 0.051 0.000 1.133 433 L CA 0.397 55.241 54.840 0.007 0.000 0.880 433 L CB -0.484 41.563 42.059 -0.020 0.000 1.033 433 L HN 0.427 nan 8.230 nan 0.000 0.450 434 E N 0.483 120.728 120.200 0.075 0.000 2.373 434 E HA 0.063 4.412 4.350 -0.000 0.000 0.267 434 E C -0.246 176.413 176.600 0.098 0.000 1.032 434 E CA -0.278 56.172 56.400 0.082 0.000 0.889 434 E CB 0.590 30.380 29.700 0.151 0.000 0.984 434 E HN 0.262 nan 8.360 nan 0.000 0.425 435 H N 0.858 120.060 119.070 0.221 0.000 2.615 435 H HA 0.087 4.643 4.556 -0.000 0.000 0.363 435 H C 1.149 176.597 175.328 0.200 0.000 1.148 435 H CA -0.620 55.527 56.048 0.164 0.000 1.401 435 H CB 0.558 30.427 29.762 0.180 0.000 1.461 435 H HN 0.528 nan 8.280 nan 0.000 0.588 436 L N 0.263 121.646 121.223 0.266 0.000 2.123 436 L HA -0.298 4.042 4.340 -0.000 0.000 0.217 436 L C 2.106 179.144 176.870 0.279 0.000 1.081 436 L CA 1.881 56.860 54.840 0.231 0.000 0.772 436 L CB -0.491 41.663 42.059 0.158 0.000 0.890 436 L HN 0.674 nan 8.230 nan 0.000 0.437 437 F N 0.047 120.130 119.950 0.221 0.000 2.084 437 F HA -0.233 4.294 4.527 -0.000 0.000 0.296 437 F C 2.008 177.777 175.800 -0.051 0.000 1.111 437 F CA 1.507 59.532 58.000 0.041 0.000 1.224 437 F CB -0.545 38.430 39.000 -0.042 0.000 0.991 437 F HN -0.104 nan 8.300 nan 0.000 0.471 438 F N -1.007 118.757 119.950 -0.311 0.000 2.604 438 F HA -0.029 4.498 4.527 -0.000 0.000 0.298 438 F C 1.946 177.607 175.800 -0.231 0.000 1.131 438 F CA 0.529 58.273 58.000 -0.427 0.000 1.457 438 F CB -0.983 37.800 39.000 -0.362 0.000 1.095 438 F HN 0.057 nan 8.300 nan 0.000 0.574 439 F N 0.738 120.634 119.950 -0.090 0.000 2.104 439 F HA 0.009 4.536 4.527 -0.000 0.000 0.288 439 F C 2.181 177.933 175.800 -0.081 0.000 1.107 439 F CA 1.271 59.236 58.000 -0.059 0.000 1.208 439 F CB -0.203 38.787 39.000 -0.016 0.000 1.033 439 F HN -0.366 nan 8.300 nan 0.000 0.478 440 K N 0.622 121.079 120.400 0.096 0.000 2.487 440 K HA 0.119 4.439 4.320 -0.000 0.000 0.192 440 K C -0.293 176.245 176.600 -0.104 0.000 1.027 440 K CA -0.042 56.242 56.287 -0.006 0.000 1.054 440 K CB -0.708 31.853 32.500 0.103 0.000 0.824 440 K HN 0.122 nan 8.250 nan 0.000 0.510 441 L N 1.049 122.144 121.223 -0.213 0.000 2.426 441 L HA 0.323 4.663 4.340 -0.000 0.000 0.271 441 L C -0.678 176.088 176.870 -0.174 0.000 1.169 441 L CA 0.513 55.182 54.840 -0.284 0.000 0.836 441 L CB 0.371 42.075 42.059 -0.591 0.000 1.112 441 L HN 0.068 nan 8.230 nan 0.000 0.465 442 I N 4.534 125.034 120.570 -0.117 0.000 2.548 442 I HA 0.401 4.571 4.170 -0.000 0.000 0.287 442 I C 0.495 176.585 176.117 -0.044 0.000 1.103 442 I CA -0.607 60.648 61.300 -0.075 0.000 1.049 442 I CB 1.747 39.714 38.000 -0.056 0.000 1.232 442 I HN 0.768 nan 8.210 nan 0.000 0.429 443 G N 3.444 112.222 108.800 -0.036 0.000 2.616 443 G HA2 0.346 4.306 3.960 -0.000 0.000 0.268 443 G HA3 0.346 4.306 3.960 -0.000 0.000 0.268 443 G C -0.616 174.278 174.900 -0.010 0.000 1.213 443 G CA -0.363 44.728 45.100 -0.014 0.000 0.926 443 G HN 0.618 nan 8.290 nan 0.000 0.523 444 D N -0.541 119.859 120.400 -0.001 0.000 2.360 444 D HA 0.337 4.976 4.640 -0.000 0.000 0.242 444 D C 0.628 176.927 176.300 -0.001 0.000 1.184 444 D CA 0.136 54.136 54.000 0.001 0.000 0.930 444 D CB 0.183 40.986 40.800 0.006 0.000 1.161 444 D HN 0.246 nan 8.370 nan 0.000 0.447 445 T N 2.220 116.775 114.554 0.001 0.000 2.905 445 T HA 0.158 4.507 4.350 -0.000 0.000 0.299 445 T C -1.854 172.849 174.700 0.004 0.000 1.024 445 T CA -0.785 61.316 62.100 0.001 0.000 1.151 445 T CB -0.086 68.784 68.868 0.004 0.000 0.987 445 T HN 0.321 nan 8.240 nan 0.000 0.535 446 P HA 0.427 nan 4.420 nan 0.000 0.279 446 P C -0.827 176.482 177.300 0.015 0.000 1.239 446 P CA -0.463 62.642 63.100 0.007 0.000 0.789 446 P CB 0.828 32.529 31.700 0.003 0.000 0.933 447 I N 2.576 123.161 120.570 0.025 0.000 2.595 447 I HA 0.133 4.303 4.170 -0.000 0.000 0.275 447 I C -0.179 175.973 176.117 0.058 0.000 1.092 447 I CA -0.448 60.875 61.300 0.038 0.000 1.145 447 I CB 1.046 39.072 38.000 0.043 0.000 1.276 447 I HN 0.105 nan 8.210 nan 0.000 0.497 448 D N 4.884 125.315 120.400 0.052 0.000 2.608 448 D HA 0.073 4.713 4.640 -0.000 0.000 0.224 448 D C 1.167 177.520 176.300 0.089 0.000 1.123 448 D CA 0.120 54.161 54.000 0.069 0.000 1.030 448 D CB 0.897 41.724 40.800 0.044 0.000 1.093 448 D HN 0.398 nan 8.370 nan 0.000 0.497 449 T N -0.069 114.569 114.554 0.139 0.000 2.852 449 T HA -0.069 4.281 4.350 -0.000 0.000 0.256 449 T C 1.566 176.330 174.700 0.107 0.000 1.038 449 T CA 0.484 62.652 62.100 0.113 0.000 1.141 449 T CB -0.101 68.845 68.868 0.130 0.000 0.869 449 T HN 0.218 nan 8.240 nan 0.000 0.439 450 F N 1.154 121.103 119.950 -0.001 0.000 2.333 450 F HA 0.099 4.626 4.527 -0.000 0.000 0.300 450 F C 1.998 177.797 175.800 -0.002 0.000 1.083 450 F CA 0.527 58.526 58.000 -0.001 0.000 1.395 450 F CB -0.389 38.610 39.000 -0.001 0.000 1.056 450 F HN 0.122 nan 8.300 nan 0.000 0.529 451 L N -1.391 119.929 121.223 0.162 0.000 2.202 451 L HA -0.115 4.225 4.340 -0.000 0.000 0.205 451 L C 2.260 179.155 176.870 0.041 0.000 1.083 451 L CA 0.792 55.684 54.840 0.086 0.000 0.790 451 L CB -0.439 41.660 42.059 0.066 0.000 0.942 451 L HN 0.157 nan 8.230 nan 0.000 0.452 452 M N -0.609 119.010 119.600 0.032 0.000 2.108 452 M HA -0.228 4.252 4.480 -0.000 0.000 0.261 452 M C 2.172 178.464 176.300 -0.012 0.000 1.066 452 M CA 1.602 56.906 55.300 0.007 0.000 1.107 452 M CB -0.381 32.220 32.600 0.002 0.000 1.356 452 M HN 0.163 nan 8.290 nan 0.000 0.406 453 E N 0.548 120.728 120.200 -0.033 0.000 2.051 453 E HA -0.232 4.118 4.350 -0.000 0.000 0.192 453 E C 1.925 178.503 176.600 -0.038 0.000 0.991 453 E CA 1.581 57.940 56.400 -0.068 0.000 0.799 453 E CB -0.199 29.405 29.700 -0.159 0.000 0.748 453 E HN 0.405 nan 8.360 nan 0.000 0.449 454 M N 0.227 119.822 119.600 -0.009 0.000 2.108 454 M HA -0.161 4.319 4.480 -0.000 0.000 0.261 454 M C 2.217 178.519 176.300 0.003 0.000 1.066 454 M CA 1.279 56.584 55.300 0.008 0.000 1.107 454 M CB -0.102 32.521 32.600 0.037 0.000 1.356 454 M HN 0.073 nan 8.290 nan 0.000 0.406 455 L N -1.030 120.195 121.223 0.004 0.000 2.072 455 L HA -0.154 4.186 4.340 -0.000 0.000 0.205 455 L C 2.011 178.878 176.870 -0.005 0.000 1.079 455 L CA 1.205 56.046 54.840 0.001 0.000 0.752 455 L CB -0.561 41.499 42.059 0.003 0.000 0.906 455 L HN 0.254 nan 8.230 nan 0.000 0.436 456 E N 0.090 120.284 120.200 -0.010 0.000 2.482 456 E HA 0.047 4.397 4.350 -0.000 0.000 0.196 456 E C 0.787 177.379 176.600 -0.015 0.000 1.047 456 E CA 0.238 56.630 56.400 -0.013 0.000 0.869 456 E CB 0.185 29.874 29.700 -0.017 0.000 0.836 456 E HN 0.449 nan 8.360 nan 0.000 0.520 457 A N 0.000 122.811 122.820 -0.015 0.000 2.254 457 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 457 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 457 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 457 A HN 0.000 nan 8.150 nan 0.000 0.486