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 1ca4_1_E DATA FIRST_RESID 334 DATA SEQUENCE AMADLEQKVL EMEASTYDGV FIWKISDFAR KRQEAVAGRI PAIFSPAFYT DATA SEQUENCE SRYGYKMCLR IYLNGDGTGR GTHLSLFFVV MKGPNDALLR WPFNQKVTLM DATA SEQUENCE LLDQNNREHV IDAFRPDVTS SSFQRPVNDM NIASGCPLFC PVSKMEAKNS DATA SEQUENCE YVRDDAIFIK AIVDLTGL 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 334 A HA 0.000 nan 4.320 nan 0.000 0.244 334 A C 0.000 177.589 177.584 0.008 0.000 1.274 334 A CA 0.000 52.040 52.037 0.005 0.000 0.836 334 A CB 0.000 19.003 19.000 0.005 0.000 0.831 335 M N 0.244 119.848 119.600 0.008 0.000 2.080 335 M HA 0.324 4.804 4.480 -0.000 0.000 0.260 335 M C 2.456 178.763 176.300 0.012 0.000 1.068 335 M CA 3.055 58.361 55.300 0.010 0.000 1.109 335 M CB -2.198 30.407 32.600 0.010 0.000 1.342 335 M HN 1.632 nan 8.290 nan 0.000 0.405 336 A N 0.858 123.684 122.820 0.011 0.000 1.902 336 A HA 0.050 4.370 4.320 -0.000 0.000 0.217 336 A C 2.092 179.684 177.584 0.013 0.000 1.181 336 A CA 2.520 54.564 52.037 0.013 0.000 0.623 336 A CB -1.865 17.142 19.000 0.011 0.000 0.818 336 A HN 0.867 nan 8.150 nan 0.000 0.443 337 D N -0.261 120.145 120.400 0.010 0.000 2.117 337 D HA -0.084 4.556 4.640 -0.000 0.000 0.197 337 D C 1.955 178.262 176.300 0.013 0.000 0.987 337 D CA 1.669 55.674 54.000 0.009 0.000 0.829 337 D CB -0.520 40.283 40.800 0.005 0.000 0.961 337 D HN 0.347 nan 8.370 nan 0.000 0.460 338 L N 0.750 121.981 121.223 0.013 0.000 2.046 338 L HA 0.053 4.393 4.340 -0.000 0.000 0.208 338 L C 2.906 179.788 176.870 0.021 0.000 1.077 338 L CA 2.962 57.812 54.840 0.016 0.000 0.747 338 L CB -0.839 41.229 42.059 0.015 0.000 0.896 338 L HN 0.419 nan 8.230 nan 0.000 0.432 339 E N -0.923 119.290 120.200 0.021 0.000 2.077 339 E HA -0.257 4.093 4.350 -0.000 0.000 0.193 339 E C 2.144 178.761 176.600 0.030 0.000 0.989 339 E CA 2.123 58.539 56.400 0.026 0.000 0.800 339 E CB -1.332 28.383 29.700 0.024 0.000 0.746 339 E HN 0.724 nan 8.360 nan 0.000 0.452 340 Q N -0.196 119.620 119.800 0.026 0.000 2.084 340 Q HA -0.069 4.271 4.340 -0.000 0.000 0.202 340 Q C 2.664 178.682 176.000 0.030 0.000 0.978 340 Q CA 3.298 59.117 55.803 0.028 0.000 0.844 340 Q CB -1.370 27.380 28.738 0.020 0.000 0.898 340 Q HN 0.900 nan 8.270 nan 0.000 0.426 341 K N 0.125 120.541 120.400 0.026 0.000 2.063 341 K HA 0.020 4.340 4.320 -0.000 0.000 0.208 341 K C 2.467 179.091 176.600 0.041 0.000 1.048 341 K CA 1.534 57.839 56.287 0.030 0.000 0.928 341 K CB -1.252 31.264 32.500 0.025 0.000 0.713 341 K HN 0.492 nan 8.250 nan 0.000 0.442 342 V N 0.822 120.760 119.914 0.040 0.000 2.295 342 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 342 V C 2.540 178.668 176.094 0.057 0.000 1.049 342 V CA 1.718 64.046 62.300 0.046 0.000 1.024 342 V CB -0.450 31.397 31.823 0.039 0.000 0.648 342 V HN 0.457 nan 8.190 nan 0.000 0.447 343 L N 0.563 121.819 121.223 0.056 0.000 2.141 343 L HA -0.091 4.249 4.340 -0.000 0.000 0.209 343 L C 2.813 179.731 176.870 0.080 0.000 1.094 343 L CA 2.320 57.201 54.840 0.069 0.000 0.763 343 L CB -1.323 40.776 42.059 0.066 0.000 0.908 343 L HN 0.533 nan 8.230 nan 0.000 0.437 344 E N -0.538 119.703 120.200 0.068 0.000 2.072 344 E HA -0.197 4.153 4.350 -0.000 0.000 0.191 344 E C 2.096 178.753 176.600 0.095 0.000 0.985 344 E CA 1.649 58.090 56.400 0.067 0.000 0.801 344 E CB -0.703 29.022 29.700 0.041 0.000 0.750 344 E HN 0.529 nan 8.360 nan 0.000 0.452 345 M N -0.183 119.474 119.600 0.095 0.000 2.117 345 M HA -0.105 4.375 4.480 -0.000 0.000 0.262 345 M C 2.495 178.872 176.300 0.129 0.000 1.065 345 M CA 2.024 57.394 55.300 0.116 0.000 1.114 345 M CB -0.151 32.504 32.600 0.091 0.000 1.361 345 M HN 0.482 nan 8.290 nan 0.000 0.408 346 E N 0.427 120.693 120.200 0.110 0.000 2.204 346 E HA -0.169 4.181 4.350 -0.000 0.000 0.195 346 E C 1.734 178.416 176.600 0.137 0.000 0.990 346 E CA 1.230 57.697 56.400 0.111 0.000 0.821 346 E CB 0.111 29.865 29.700 0.091 0.000 0.750 346 E HN 0.506 nan 8.360 nan 0.000 0.477 347 A N 0.721 123.636 122.820 0.159 0.000 2.095 347 A HA 0.062 4.382 4.320 -0.000 0.000 0.212 347 A C 1.202 178.962 177.584 0.292 0.000 1.162 347 A CA 0.392 52.565 52.037 0.226 0.000 0.753 347 A CB -0.083 19.067 19.000 0.251 0.000 0.840 347 A HN 0.307 nan 8.150 nan 0.000 0.468 348 S N 0.754 116.575 115.700 0.202 0.000 2.568 348 S HA 0.406 4.876 4.470 -0.000 0.000 0.282 348 S C 0.220 174.890 174.600 0.118 0.000 1.338 348 S CA 0.350 58.629 58.200 0.133 0.000 1.045 348 S CB 0.388 63.647 63.200 0.098 0.000 0.873 348 S HN 0.824 nan 8.310 nan 0.000 0.516 349 T N -0.710 113.864 114.554 0.032 0.000 2.906 349 T HA 0.605 4.955 4.350 -0.000 0.000 0.295 349 T C -1.055 173.580 174.700 -0.108 0.000 1.075 349 T CA -0.774 61.389 62.100 0.105 0.000 1.005 349 T CB 0.972 69.967 68.868 0.213 0.000 1.136 349 T HN 0.608 nan 8.240 nan 0.000 0.498 350 Y N 0.534 120.960 120.300 0.211 0.000 2.672 350 Y HA 0.296 4.846 4.550 -0.000 0.000 0.272 350 Y C 0.403 176.405 175.900 0.170 0.000 1.055 350 Y CA -0.971 57.243 58.100 0.190 0.000 1.151 350 Y CB 0.467 38.944 38.460 0.029 0.000 1.190 350 Y HN 0.820 nan 8.280 nan 0.000 0.574 351 D N -2.296 118.268 120.400 0.273 0.000 2.582 351 D HA 0.252 4.892 4.640 -0.000 0.000 0.246 351 D C 1.567 177.995 176.300 0.213 0.000 1.334 351 D CA 0.230 54.358 54.000 0.214 0.000 0.805 351 D CB 0.239 41.134 40.800 0.159 0.000 1.087 351 D HN 0.255 nan 8.370 nan 0.000 0.499 352 G N -0.270 108.705 108.800 0.292 0.000 2.184 352 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.264 352 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.264 352 G C 0.015 175.059 174.900 0.240 0.000 0.975 352 G CA 0.438 45.737 45.100 0.331 0.000 0.642 352 G HN 0.448 nan 8.290 nan 0.000 0.536 353 V N 0.545 120.545 119.914 0.143 0.000 2.417 353 V HA 0.776 4.896 4.120 -0.000 0.000 0.291 353 V C -0.521 175.555 176.094 -0.031 0.000 1.024 353 V CA -0.767 61.554 62.300 0.036 0.000 0.861 353 V CB 1.625 33.472 31.823 0.040 0.000 0.985 353 V HN 0.400 nan 8.190 nan 0.000 0.436 354 F N 5.711 125.412 119.950 -0.416 0.000 2.561 354 F HA 0.704 5.231 4.527 -0.000 0.000 0.313 354 F C -0.808 174.850 175.800 -0.235 0.000 1.126 354 F CA -0.929 56.761 58.000 -0.517 0.000 0.918 354 F CB 1.568 39.740 39.000 -1.379 0.000 1.199 354 F HN 0.339 nan 8.300 nan 0.000 0.444 355 I N 5.222 125.383 120.570 -0.682 0.000 2.382 355 I HA 0.170 4.340 4.170 -0.000 0.000 0.286 355 I C -1.613 174.142 176.117 -0.603 0.000 1.002 355 I CA -0.646 60.413 61.300 -0.401 0.000 1.135 355 I CB 1.306 39.223 38.000 -0.138 0.000 1.288 355 I HN 0.598 nan 8.210 nan 0.000 0.448 356 W N 8.678 129.662 121.300 -0.527 0.000 2.294 356 W HA 0.365 5.025 4.660 -0.000 0.000 0.314 356 W C -0.421 175.963 176.519 -0.225 0.000 1.044 356 W CA -1.513 55.603 57.345 -0.381 0.000 1.284 356 W CB 0.930 30.340 29.460 -0.085 0.000 1.231 356 W HN 0.321 nan 8.180 nan 0.000 0.419 357 K N 7.276 127.600 120.400 -0.127 0.000 2.262 357 K HA 0.365 4.685 4.320 -0.000 0.000 0.282 357 K C -0.650 175.642 176.600 -0.513 0.000 1.066 357 K CA -0.342 55.587 56.287 -0.598 0.000 0.901 357 K CB 0.318 32.475 32.500 -0.571 0.000 1.089 357 K HN 0.549 nan 8.250 nan 0.000 0.476 358 I N 3.984 124.171 120.570 -0.639 0.000 2.307 358 I HA 0.097 4.267 4.170 -0.000 0.000 0.287 358 I C -0.020 175.939 176.117 -0.263 0.000 1.054 358 I CA -0.397 60.619 61.300 -0.473 0.000 1.218 358 I CB 1.444 39.108 38.000 -0.561 0.000 1.398 358 I HN 0.562 nan 8.210 nan 0.000 0.475 359 S N 3.630 119.229 115.700 -0.170 0.000 2.655 359 S HA 0.141 4.611 4.470 -0.000 0.000 0.265 359 S C 0.172 174.763 174.600 -0.015 0.000 1.240 359 S CA -0.409 57.739 58.200 -0.087 0.000 0.986 359 S CB 0.505 63.668 63.200 -0.061 0.000 0.985 359 S HN 0.727 nan 8.310 nan 0.000 0.562 360 D N -0.042 120.367 120.400 0.015 0.000 2.708 360 D HA -0.182 4.458 4.640 -0.000 0.000 0.236 360 D C 0.128 176.451 176.300 0.039 0.000 1.146 360 D CA 0.394 54.408 54.000 0.023 0.000 0.662 360 D CB -1.465 39.335 40.800 0.000 0.000 1.059 360 D HN 0.458 nan 8.370 nan 0.000 0.428 361 F N 0.880 120.784 119.950 -0.078 0.000 2.065 361 F HA -0.224 4.303 4.527 -0.000 0.000 0.298 361 F C 2.275 178.046 175.800 -0.048 0.000 1.112 361 F CA 2.366 60.318 58.000 -0.079 0.000 1.212 361 F CB -0.526 38.429 39.000 -0.076 0.000 0.975 361 F HN 0.170 nan 8.300 nan 0.000 0.476 362 A N 0.718 123.510 122.820 -0.047 0.000 1.859 362 A HA -0.302 4.018 4.320 -0.000 0.000 0.217 362 A C 2.423 179.896 177.584 -0.185 0.000 1.198 362 A CA 2.274 54.225 52.037 -0.143 0.000 0.629 362 A CB -1.188 17.810 19.000 -0.003 0.000 0.830 362 A HN 0.514 nan 8.150 nan 0.000 0.446 363 R N -0.082 120.356 120.500 -0.103 0.000 2.094 363 R HA -0.215 4.125 4.340 -0.000 0.000 0.239 363 R C 2.172 178.397 176.300 -0.124 0.000 1.137 363 R CA 2.219 58.266 56.100 -0.088 0.000 0.943 363 R CB -0.322 29.949 30.300 -0.049 0.000 0.850 363 R HN 0.569 nan 8.270 nan 0.000 0.433 364 K N -0.318 119.992 120.400 -0.150 0.000 2.147 364 K HA -0.113 4.207 4.320 -0.000 0.000 0.205 364 K C 2.324 178.786 176.600 -0.230 0.000 1.049 364 K CA 0.802 56.994 56.287 -0.157 0.000 0.936 364 K CB -0.161 32.258 32.500 -0.136 0.000 0.722 364 K HN 0.081 nan 8.250 nan 0.000 0.446 365 R N 1.219 121.481 120.500 -0.396 0.000 2.081 365 R HA -0.102 4.238 4.340 -0.000 0.000 0.235 365 R C 1.949 178.111 176.300 -0.231 0.000 1.131 365 R CA 1.507 57.337 56.100 -0.449 0.000 0.960 365 R CB -0.092 29.739 30.300 -0.781 0.000 0.856 365 R HN 0.240 nan 8.270 nan 0.000 0.436 366 Q N 0.345 120.035 119.800 -0.183 0.000 2.230 366 Q HA -0.079 4.261 4.340 -0.000 0.000 0.202 366 Q C 1.697 177.650 176.000 -0.078 0.000 0.963 366 Q CA 1.002 56.742 55.803 -0.106 0.000 0.866 366 Q CB 0.050 28.738 28.738 -0.083 0.000 0.931 366 Q HN 0.525 nan 8.270 nan 0.000 0.452 367 E N 0.178 120.326 120.200 -0.085 0.000 2.347 367 E HA -0.025 4.325 4.350 -0.000 0.000 0.196 367 E C 1.620 178.188 176.600 -0.052 0.000 1.008 367 E CA 0.666 57.031 56.400 -0.060 0.000 0.852 367 E CB 0.125 29.790 29.700 -0.059 0.000 0.783 367 E HN 0.272 nan 8.360 nan 0.000 0.505 368 A N 0.796 123.577 122.820 -0.065 0.000 1.911 368 A HA -0.025 4.295 4.320 -0.000 0.000 0.212 368 A C 2.420 179.996 177.584 -0.014 0.000 1.189 368 A CA 0.405 52.420 52.037 -0.037 0.000 0.639 368 A CB -0.289 18.684 19.000 -0.044 0.000 0.839 368 A HN 0.080 nan 8.150 nan 0.000 0.449 369 V N 0.177 120.074 119.914 -0.029 0.000 2.358 369 V HA -0.187 3.933 4.120 -0.000 0.000 0.246 369 V C 2.870 178.958 176.094 -0.009 0.000 1.047 369 V CA 1.773 64.066 62.300 -0.013 0.000 1.035 369 V CB -1.075 30.734 31.823 -0.023 0.000 0.658 369 V HN 0.554 nan 8.190 nan 0.000 0.452 370 A N -0.429 122.380 122.820 -0.019 0.000 2.248 370 A HA 0.266 4.586 4.320 -0.000 0.000 0.210 370 A C 2.126 179.705 177.584 -0.008 0.000 1.174 370 A CA 1.198 53.226 52.037 -0.014 0.000 0.750 370 A CB -0.822 18.166 19.000 -0.020 0.000 0.780 370 A HN 1.206 nan 8.150 nan 0.000 0.478 371 G N -0.860 107.937 108.800 -0.004 0.000 2.189 371 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.267 371 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.267 371 G C 1.090 175.987 174.900 -0.004 0.000 0.975 371 G CA 0.973 46.075 45.100 0.003 0.000 0.644 371 G HN 0.595 nan 8.290 nan 0.000 0.537 372 R N -0.236 120.257 120.500 -0.012 0.000 2.062 372 R HA 0.249 4.589 4.340 -0.000 0.000 0.231 372 R C 1.191 177.479 176.300 -0.020 0.000 1.136 372 R CA 1.580 57.671 56.100 -0.015 0.000 0.948 372 R CB 0.015 30.304 30.300 -0.019 0.000 0.845 372 R HN 0.502 nan 8.270 nan 0.000 0.430 373 I N 1.287 121.839 120.570 -0.030 0.000 2.714 373 I HA 0.154 4.324 4.170 -0.000 0.000 0.276 373 I C -1.871 174.210 176.117 -0.062 0.000 1.196 373 I CA -1.523 59.750 61.300 -0.045 0.000 1.068 373 I CB 2.310 40.284 38.000 -0.044 0.000 1.291 373 I HN -0.000 nan 8.210 nan 0.000 0.530 374 P HA -0.062 nan 4.420 nan 0.000 0.218 374 P C 0.478 177.674 177.300 -0.173 0.000 1.149 374 P CA 0.978 64.063 63.100 -0.026 0.000 0.817 374 P CB 0.795 32.529 31.700 0.057 0.000 0.785 375 A N -0.694 121.912 122.820 -0.356 0.000 2.515 375 A HA 0.753 5.073 4.320 -0.000 0.000 0.296 375 A C -0.988 176.348 177.584 -0.415 0.000 1.094 375 A CA -0.736 50.908 52.037 -0.655 0.000 0.718 375 A CB 1.313 19.521 19.000 -1.321 0.000 1.307 375 A HN -0.038 nan 8.150 nan 0.000 0.408 376 I N 0.397 120.770 120.570 -0.328 0.000 2.619 376 I HA 0.435 4.605 4.170 -0.000 0.000 0.292 376 I C -1.385 174.717 176.117 -0.025 0.000 1.100 376 I CA -0.307 60.935 61.300 -0.097 0.000 1.043 376 I CB 2.078 40.151 38.000 0.122 0.000 1.239 376 I HN 0.547 nan 8.210 nan 0.000 0.420 377 F N 2.773 122.779 119.950 0.093 0.000 2.379 377 F HA 0.446 4.973 4.527 -0.000 0.000 0.332 377 F C 0.968 176.660 175.800 -0.180 0.000 1.096 377 F CA -0.322 57.648 58.000 -0.050 0.000 1.105 377 F CB 1.734 40.668 39.000 -0.111 0.000 1.189 377 F HN 0.456 nan 8.300 nan 0.000 0.515 378 S N 1.889 117.315 115.700 -0.457 0.000 2.713 378 S HA 0.701 5.171 4.470 -0.000 0.000 0.283 378 S C -2.769 171.577 174.600 -0.422 0.000 1.161 378 S CA -1.499 56.102 58.200 -0.997 0.000 0.999 378 S CB 1.414 63.523 63.200 -1.819 0.000 1.039 378 S HN 0.252 nan 8.310 nan 0.000 0.548 379 P HA 0.357 nan 4.420 nan 0.000 0.271 379 P C -0.773 176.305 177.300 -0.369 0.000 1.244 379 P CA -0.327 62.674 63.100 -0.166 0.000 0.793 379 P CB 0.188 31.911 31.700 0.038 0.000 0.984 380 A N 1.082 123.698 122.820 -0.341 0.000 2.322 380 A HA 0.658 4.978 4.320 -0.000 0.000 0.269 380 A C -0.443 176.808 177.584 -0.556 0.000 1.094 380 A CA 0.007 51.719 52.037 -0.540 0.000 0.807 380 A CB -0.481 18.211 19.000 -0.514 0.000 1.047 380 A HN 0.544 nan 8.150 nan 0.000 0.487 381 F N -1.326 118.063 119.950 -0.936 0.000 2.662 381 F HA 0.834 5.361 4.527 -0.000 0.000 0.312 381 F C -1.605 173.700 175.800 -0.825 0.000 1.113 381 F CA -1.438 56.117 58.000 -0.742 0.000 0.951 381 F CB 1.003 39.599 39.000 -0.674 0.000 1.344 381 F HN 0.470 nan 8.300 nan 0.000 0.462 382 Y N -0.816 119.375 120.300 -0.182 0.000 2.605 382 Y HA 0.472 5.022 4.550 -0.000 0.000 0.343 382 Y C 1.281 177.264 175.900 0.139 0.000 1.036 382 Y CA -0.676 57.369 58.100 -0.091 0.000 1.065 382 Y CB 1.840 40.252 38.460 -0.080 0.000 1.288 382 Y HN 0.774 nan 8.280 nan 0.000 0.481 383 T N -3.035 111.732 114.554 0.355 0.000 3.023 383 T HA 0.196 4.546 4.350 -0.000 0.000 0.266 383 T C 0.415 175.290 174.700 0.290 0.000 1.093 383 T CA 0.914 63.219 62.100 0.342 0.000 1.129 383 T CB -0.259 68.856 68.868 0.412 0.000 0.899 383 T HN 0.623 nan 8.240 nan 0.000 0.491 384 S N -0.849 115.033 115.700 0.302 0.000 2.661 384 S HA 0.587 5.057 4.470 -0.000 0.000 0.268 384 S C 0.319 175.053 174.600 0.223 0.000 1.162 384 S CA -0.944 57.394 58.200 0.229 0.000 0.817 384 S CB 1.881 65.175 63.200 0.157 0.000 1.141 384 S HN 0.007 nan 8.310 nan 0.000 0.477 385 R N -0.055 120.447 120.500 0.003 0.000 2.139 385 R HA 0.018 4.358 4.340 -0.000 0.000 0.243 385 R C 0.031 175.932 176.300 -0.665 0.000 1.145 385 R CA 1.938 57.769 56.100 -0.449 0.000 0.976 385 R CB -0.719 29.212 30.300 -0.615 0.000 0.866 385 R HN 0.749 nan 8.270 nan 0.000 0.449 386 Y N -1.407 118.897 120.300 0.005 0.000 2.634 386 Y HA 0.470 5.020 4.550 -0.000 0.000 0.292 386 Y C 0.737 176.657 175.900 0.032 0.000 0.996 386 Y CA -0.224 57.875 58.100 -0.002 0.000 1.165 386 Y CB 0.687 39.127 38.460 -0.034 0.000 1.194 386 Y HN 0.081 nan 8.280 nan 0.000 0.585 387 G N -1.110 107.802 108.800 0.186 0.000 2.606 387 G HA2 0.264 4.224 3.960 -0.000 0.000 0.262 387 G HA3 0.264 4.224 3.960 -0.000 0.000 0.262 387 G C -1.009 173.982 174.900 0.152 0.000 1.394 387 G CA -0.631 44.538 45.100 0.115 0.000 1.044 387 G HN 0.129 nan 8.290 nan 0.000 0.553 388 Y N 0.052 120.462 120.300 0.184 0.000 2.597 388 Y HA 0.193 4.743 4.550 -0.000 0.000 0.336 388 Y C 1.054 176.954 175.900 0.001 0.000 1.216 388 Y CA 0.524 58.697 58.100 0.122 0.000 1.463 388 Y CB 0.656 39.190 38.460 0.124 0.000 1.303 388 Y HN 0.240 nan 8.280 nan 0.000 0.576 389 K N 4.401 124.815 120.400 0.023 0.000 2.213 389 K HA 0.607 4.927 4.320 -0.000 0.000 0.270 389 K C -1.239 175.001 176.600 -0.600 0.000 1.002 389 K CA -0.336 55.663 56.287 -0.480 0.000 0.868 389 K CB 0.483 32.823 32.500 -0.267 0.000 1.093 389 K HN 0.760 nan 8.250 nan 0.000 0.454 390 M N 2.979 121.985 119.600 -0.989 0.000 2.618 390 M HA 0.479 4.959 4.480 -0.000 0.000 0.281 390 M C -0.960 174.622 176.300 -1.196 0.000 1.267 390 M CA -0.933 53.704 55.300 -1.106 0.000 0.845 390 M CB 2.072 33.930 32.600 -1.237 0.000 1.732 390 M HN 0.894 nan 8.290 nan 0.000 0.461 391 C N -0.549 118.215 119.300 -0.893 0.000 3.320 391 C HA 0.869 5.329 4.460 -0.000 0.000 0.335 391 C C -1.686 173.153 174.990 -0.252 0.000 1.430 391 C CA -1.093 57.604 59.018 -0.535 0.000 1.271 391 C CB 0.835 28.301 27.740 -0.456 0.000 1.609 391 C HN 0.947 nan 8.230 nan 0.000 0.457 392 L N 1.137 122.298 121.223 -0.104 0.000 2.319 392 L HA 0.755 5.095 4.340 -0.000 0.000 0.267 392 L C -0.074 176.865 176.870 0.115 0.000 1.011 392 L CA -0.606 54.286 54.840 0.086 0.000 0.818 392 L CB 1.582 43.770 42.059 0.215 0.000 1.316 392 L HN 0.846 nan 8.230 nan 0.000 0.432 393 R N 2.137 122.791 120.500 0.257 0.000 2.502 393 R HA 0.642 4.982 4.340 -0.000 0.000 0.300 393 R C -1.699 174.791 176.300 0.316 0.000 0.984 393 R CA -0.458 55.737 56.100 0.158 0.000 0.882 393 R CB 2.019 32.332 30.300 0.022 0.000 1.180 393 R HN 0.666 nan 8.270 nan 0.000 0.444 394 I N 3.524 124.239 120.570 0.242 0.000 2.569 394 I HA 0.414 4.584 4.170 -0.000 0.000 0.296 394 I C -1.559 174.586 176.117 0.047 0.000 1.028 394 I CA -1.052 60.413 61.300 0.274 0.000 1.082 394 I CB 1.657 39.819 38.000 0.269 0.000 1.264 394 I HN 0.678 nan 8.210 nan 0.000 0.429 395 Y N 6.926 127.330 120.300 0.174 0.000 2.402 395 Y HA 0.339 4.889 4.550 -0.000 0.000 0.332 395 Y C 0.789 176.752 175.900 0.104 0.000 0.960 395 Y CA -0.642 57.527 58.100 0.115 0.000 1.228 395 Y CB 1.417 39.965 38.460 0.147 0.000 1.120 395 Y HN 0.475 nan 8.280 nan 0.000 0.491 396 L N 1.641 122.950 121.223 0.143 0.000 2.265 396 L HA -0.164 4.176 4.340 -0.000 0.000 0.215 396 L C 1.187 178.123 176.870 0.109 0.000 1.117 396 L CA 1.317 56.219 54.840 0.102 0.000 0.782 396 L CB -0.021 42.019 42.059 -0.033 0.000 0.914 396 L HN 0.588 nan 8.230 nan 0.000 0.441 397 N N -0.137 118.641 118.700 0.131 0.000 2.291 397 N HA 0.240 4.980 4.740 -0.000 0.000 0.244 397 N C 0.155 175.752 175.510 0.145 0.000 1.216 397 N CA 0.571 53.688 53.050 0.111 0.000 0.879 397 N CB 0.692 39.217 38.487 0.064 0.000 1.167 397 N HN 0.231 nan 8.380 nan 0.000 0.515 398 G N 0.710 109.637 108.800 0.211 0.000 2.787 398 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.685 398 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.685 398 G C -1.136 173.789 174.900 0.041 0.000 1.437 398 G CA -0.192 45.006 45.100 0.164 0.000 0.872 398 G HN 0.518 nan 8.290 nan 0.000 0.566 399 D N -0.831 119.485 120.400 -0.140 0.000 2.661 399 D HA 0.731 5.371 4.640 -0.000 0.000 0.228 399 D C 1.037 177.227 176.300 -0.184 0.000 1.210 399 D CA 1.624 55.397 54.000 -0.379 0.000 0.826 399 D CB 1.224 41.282 40.800 -1.237 0.000 1.542 399 D HN 2.114 nan 8.370 nan 0.000 0.447 400 G N 1.208 109.909 108.800 -0.165 0.000 2.622 400 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.307 400 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.307 400 G C 1.204 176.067 174.900 -0.062 0.000 1.226 400 G CA 1.531 46.577 45.100 -0.089 0.000 0.997 400 G HN 1.256 nan 8.290 nan 0.000 0.551 401 T N -1.143 113.384 114.554 -0.044 0.000 3.098 401 T HA 0.321 4.671 4.350 -0.000 0.000 0.266 401 T C 2.034 176.663 174.700 -0.118 0.000 1.145 401 T CA 1.617 63.679 62.100 -0.064 0.000 1.092 401 T CB -0.050 68.789 68.868 -0.048 0.000 0.908 401 T HN 1.738 nan 8.240 nan 0.000 0.526 402 G N 0.355 109.099 108.800 -0.094 0.000 3.159 402 G HA2 0.413 4.373 3.960 -0.000 0.000 0.232 402 G HA3 0.413 4.373 3.960 -0.000 0.000 0.232 402 G C 0.744 175.617 174.900 -0.045 0.000 1.116 402 G CA -0.297 44.727 45.100 -0.127 0.000 0.767 402 G HN 0.862 nan 8.290 nan 0.000 0.547 403 R N 0.532 121.006 120.500 -0.044 0.000 2.537 403 R HA 0.443 4.783 4.340 -0.000 0.000 0.281 403 R C 1.677 177.978 176.300 0.002 0.000 0.988 403 R CA 0.717 56.809 56.100 -0.013 0.000 1.077 403 R CB -1.022 29.261 30.300 -0.029 0.000 0.932 403 R HN 1.499 nan 8.270 nan 0.000 0.409 404 G N 0.725 109.545 108.800 0.033 0.000 2.302 404 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.263 404 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.263 404 G C 1.228 176.159 174.900 0.052 0.000 0.995 404 G CA 1.834 46.956 45.100 0.035 0.000 0.622 404 G HN 1.989 nan 8.290 nan 0.000 0.538 405 T N -4.303 110.287 114.554 0.060 0.000 2.964 405 T HA 0.405 4.755 4.350 -0.000 0.000 0.249 405 T C 0.777 175.686 174.700 0.348 0.000 1.000 405 T CA 0.885 63.062 62.100 0.128 0.000 0.992 405 T CB 0.434 69.318 68.868 0.026 0.000 1.087 405 T HN 0.663 nan 8.240 nan 0.000 0.489 406 H N -0.475 118.619 119.070 0.041 0.000 2.864 406 H HA 0.640 5.196 4.556 -0.000 0.000 0.354 406 H C -1.409 173.974 175.328 0.091 0.000 1.208 406 H CA -1.288 54.791 56.048 0.052 0.000 1.191 406 H CB 2.524 32.313 29.762 0.045 0.000 1.889 406 H HN 0.063 nan 8.280 nan 0.000 0.574 407 L N 1.492 122.856 121.223 0.236 0.000 2.265 407 L HA 0.333 4.673 4.340 -0.000 0.000 0.289 407 L C -0.779 176.260 176.870 0.283 0.000 1.033 407 L CA -0.261 54.719 54.840 0.235 0.000 0.814 407 L CB 0.712 42.886 42.059 0.192 0.000 1.203 407 L HN 0.436 nan 8.230 nan 0.000 0.423 408 S N 6.508 122.389 115.700 0.301 0.000 2.442 408 S HA 0.528 4.998 4.470 -0.000 0.000 0.297 408 S C -0.548 174.198 174.600 0.243 0.000 1.131 408 S CA -0.495 57.848 58.200 0.238 0.000 1.092 408 S CB 1.285 64.680 63.200 0.326 0.000 0.998 408 S HN 0.570 nan 8.310 nan 0.000 0.478 409 L N 4.349 125.491 121.223 -0.135 0.000 2.356 409 L HA 0.668 5.008 4.340 -0.000 0.000 0.277 409 L C -1.780 174.858 176.870 -0.386 0.000 0.996 409 L CA -0.608 54.160 54.840 -0.120 0.000 0.822 409 L CB 0.918 42.744 42.059 -0.389 0.000 1.256 409 L HN 0.572 nan 8.230 nan 0.000 0.413 410 F N 3.175 123.234 119.950 0.181 0.000 2.611 410 F HA 0.460 4.987 4.527 -0.000 0.000 0.324 410 F C -0.465 175.504 175.800 0.281 0.000 1.061 410 F CA -0.639 57.480 58.000 0.199 0.000 0.954 410 F CB 1.734 40.833 39.000 0.165 0.000 1.301 410 F HN 0.209 nan 8.300 nan 0.000 0.482 411 F N 1.664 121.818 119.950 0.339 0.000 2.443 411 F HA 0.768 5.295 4.527 -0.000 0.000 0.335 411 F C -1.069 174.794 175.800 0.105 0.000 1.104 411 F CA -1.127 57.029 58.000 0.259 0.000 1.013 411 F CB 1.173 40.456 39.000 0.471 0.000 1.136 411 F HN 0.108 nan 8.300 nan 0.000 0.470 412 V N 6.422 125.931 119.914 -0.676 0.000 2.483 412 V HA 0.359 4.479 4.120 -0.000 0.000 0.297 412 V C -0.773 174.760 176.094 -0.935 0.000 1.027 412 V CA -0.977 60.956 62.300 -0.612 0.000 0.855 412 V CB 1.489 33.121 31.823 -0.319 0.000 0.995 412 V HN 0.578 nan 8.190 nan 0.000 0.424 413 V N 6.500 125.980 119.914 -0.722 0.000 2.406 413 V HA 0.423 4.542 4.120 -0.000 0.000 0.272 413 V C 0.264 176.130 176.094 -0.380 0.000 1.043 413 V CA -0.006 61.945 62.300 -0.582 0.000 0.915 413 V CB 1.134 32.745 31.823 -0.353 0.000 0.988 413 V HN 0.808 nan 8.190 nan 0.000 0.466 414 M N 3.777 123.163 119.600 -0.355 0.000 2.654 414 M HA 0.476 4.956 4.480 -0.000 0.000 0.310 414 M C 0.002 176.220 176.300 -0.136 0.000 1.211 414 M CA -0.790 54.344 55.300 -0.277 0.000 0.947 414 M CB 1.508 33.897 32.600 -0.351 0.000 1.647 414 M HN 0.433 nan 8.290 nan 0.000 0.481 415 K N 0.999 121.322 120.400 -0.128 0.000 2.378 415 K HA 0.308 4.628 4.320 -0.000 0.000 0.288 415 K C -0.240 176.357 176.600 -0.004 0.000 1.057 415 K CA -0.075 56.173 56.287 -0.063 0.000 0.971 415 K CB 0.267 32.713 32.500 -0.091 0.000 0.975 415 K HN 0.789 nan 8.250 nan 0.000 0.475 416 G N 3.928 112.782 108.800 0.091 0.000 2.410 416 G HA2 0.262 4.222 3.960 -0.000 0.000 0.330 416 G HA3 0.262 4.222 3.960 -0.000 0.000 0.330 416 G C -1.640 173.342 174.900 0.136 0.000 1.142 416 G CA -1.488 43.700 45.100 0.146 0.000 0.902 416 G HN 0.590 nan 8.290 nan 0.000 0.491 417 P HA -0.071 nan 4.420 nan 0.000 0.225 417 P C 0.381 177.748 177.300 0.111 0.000 1.148 417 P CA 0.816 63.981 63.100 0.109 0.000 0.779 417 P CB 0.465 32.233 31.700 0.114 0.000 0.780 418 N N -0.275 118.510 118.700 0.142 0.000 2.282 418 N HA 0.020 4.760 4.740 -0.000 0.000 0.240 418 N C 0.510 176.104 175.510 0.139 0.000 1.182 418 N CA -0.175 52.946 53.050 0.118 0.000 0.874 418 N CB 0.183 38.749 38.487 0.131 0.000 1.126 418 N HN -0.008 nan 8.380 nan 0.000 0.516 419 D N 1.855 122.381 120.400 0.210 0.000 2.158 419 D HA -0.141 4.499 4.640 -0.000 0.000 0.197 419 D C 1.850 178.399 176.300 0.414 0.000 0.995 419 D CA 0.865 55.111 54.000 0.411 0.000 0.846 419 D CB 0.043 41.064 40.800 0.368 0.000 0.941 419 D HN 0.293 nan 8.370 nan 0.000 0.456 420 A N 0.225 123.172 122.820 0.210 0.000 2.019 420 A HA -0.098 4.222 4.320 -0.000 0.000 0.219 420 A C 2.198 179.870 177.584 0.146 0.000 1.164 420 A CA 0.797 52.933 52.037 0.166 0.000 0.644 420 A CB -0.525 18.523 19.000 0.080 0.000 0.805 420 A HN 0.267 nan 8.150 nan 0.000 0.449 421 L N -0.817 120.466 121.223 0.099 0.000 2.567 421 L HA 0.142 4.482 4.340 -0.000 0.000 0.225 421 L C -0.274 176.590 176.870 -0.010 0.000 1.119 421 L CA -0.418 54.443 54.840 0.034 0.000 0.871 421 L CB -0.166 41.890 42.059 -0.004 0.000 1.036 421 L HN 0.184 nan 8.230 nan 0.000 0.459 422 L N 0.134 121.348 121.223 -0.016 0.000 2.375 422 L HA 0.492 4.832 4.340 -0.000 0.000 0.268 422 L C 0.824 177.533 176.870 -0.270 0.000 1.058 422 L CA -0.023 54.650 54.840 -0.279 0.000 0.803 422 L CB 0.559 42.199 42.059 -0.698 0.000 1.212 422 L HN -0.013 nan 8.230 nan 0.000 0.451 423 R N 0.674 120.986 120.500 -0.312 0.000 2.441 423 R HA 0.549 4.889 4.340 -0.000 0.000 0.284 423 R C -1.397 174.691 176.300 -0.352 0.000 1.070 423 R CA -0.308 55.697 56.100 -0.158 0.000 1.047 423 R CB -0.034 30.236 30.300 -0.051 0.000 1.016 423 R HN 0.640 nan 8.270 nan 0.000 0.477 424 W N 1.827 123.238 121.300 0.186 0.000 2.936 424 W HA 0.568 5.228 4.660 -0.000 0.000 0.338 424 W C -1.614 174.991 176.519 0.142 0.000 1.121 424 W CA -1.713 55.756 57.345 0.206 0.000 1.209 424 W CB 1.575 31.148 29.460 0.187 0.000 1.420 424 W HN 0.689 nan 8.180 nan 0.000 0.516 425 P HA 0.155 nan 4.420 nan 0.000 0.274 425 P C -0.878 176.636 177.300 0.357 0.000 1.256 425 P CA -0.326 63.085 63.100 0.518 0.000 0.795 425 P CB 0.812 32.747 31.700 0.392 0.000 1.038 426 F N 1.775 121.913 119.950 0.313 0.000 2.578 426 F HA 0.109 4.636 4.527 -0.000 0.000 0.376 426 F C 0.734 176.510 175.800 -0.040 0.000 1.085 426 F CA 0.225 58.205 58.000 -0.033 0.000 1.260 426 F CB 0.030 39.123 39.000 0.155 0.000 1.095 426 F HN 0.292 nan 8.300 nan 0.000 0.573 427 N N 3.908 122.141 118.700 -0.778 0.000 2.622 427 N HA 0.112 4.852 4.740 -0.000 0.000 0.304 427 N C -1.604 173.497 175.510 -0.682 0.000 1.844 427 N CA -0.329 52.385 53.050 -0.560 0.000 0.886 427 N CB 0.079 38.398 38.487 -0.279 0.000 1.366 427 N HN 0.471 nan 8.380 nan 0.000 0.491 428 Q N 0.383 119.516 119.800 -1.112 0.000 2.274 428 Q HA 0.248 4.588 4.340 -0.000 0.000 0.260 428 Q C -0.370 175.398 176.000 -0.386 0.000 0.974 428 Q CA -0.458 54.940 55.803 -0.675 0.000 0.876 428 Q CB 2.000 30.329 28.738 -0.680 0.000 1.297 428 Q HN 0.259 nan 8.270 nan 0.000 0.446 429 K N 1.052 121.283 120.400 -0.282 0.000 2.382 429 K HA 0.284 4.604 4.320 -0.000 0.000 0.275 429 K C -0.878 175.505 176.600 -0.361 0.000 1.009 429 K CA -0.137 55.979 56.287 -0.285 0.000 0.970 429 K CB 0.558 32.936 32.500 -0.202 0.000 0.934 429 K HN 0.323 nan 8.250 nan 0.000 0.479 430 V N 3.316 122.847 119.914 -0.638 0.000 2.540 430 V HA 0.265 4.385 4.120 -0.000 0.000 0.302 430 V C -0.529 175.188 176.094 -0.628 0.000 1.035 430 V CA -0.806 61.046 62.300 -0.747 0.000 0.873 430 V CB 2.008 33.047 31.823 -1.306 0.000 0.992 430 V HN 0.867 nan 8.190 nan 0.000 0.428 431 T N 6.305 120.670 114.554 -0.315 0.000 2.823 431 T HA 0.730 5.080 4.350 -0.000 0.000 0.279 431 T C -0.583 174.071 174.700 -0.076 0.000 0.998 431 T CA -0.335 61.668 62.100 -0.162 0.000 0.994 431 T CB 1.036 69.858 68.868 -0.077 0.000 0.960 431 T HN 0.367 nan 8.240 nan 0.000 0.448 432 L N 3.764 124.982 121.223 -0.009 0.000 2.386 432 L HA 0.705 5.045 4.340 -0.000 0.000 0.271 432 L C -0.573 176.416 176.870 0.200 0.000 0.993 432 L CA -0.812 54.036 54.840 0.014 0.000 0.819 432 L CB 1.838 43.792 42.059 -0.176 0.000 1.294 432 L HN 0.463 nan 8.230 nan 0.000 0.414 433 M N 3.940 123.684 119.600 0.240 0.000 2.501 433 M HA 0.462 4.942 4.480 -0.000 0.000 0.293 433 M C -1.478 175.052 176.300 0.382 0.000 1.192 433 M CA -0.681 54.832 55.300 0.355 0.000 0.886 433 M CB 3.120 35.802 32.600 0.136 0.000 1.710 433 M HN 0.294 nan 8.290 nan 0.000 0.457 434 L N 3.493 124.921 121.223 0.341 0.000 2.294 434 L HA 0.582 4.922 4.340 -0.000 0.000 0.283 434 L C -1.465 175.566 176.870 0.269 0.000 1.015 434 L CA -0.265 54.710 54.840 0.225 0.000 0.831 434 L CB 0.856 42.887 42.059 -0.047 0.000 1.217 434 L HN 0.646 nan 8.230 nan 0.000 0.420 435 L N 4.077 125.462 121.223 0.269 0.000 2.367 435 L HA 0.272 4.612 4.340 -0.000 0.000 0.275 435 L C 0.013 177.173 176.870 0.483 0.000 1.129 435 L CA -0.443 54.591 54.840 0.323 0.000 0.839 435 L CB 0.732 42.811 42.059 0.033 0.000 1.133 435 L HN 0.614 nan 8.230 nan 0.000 0.453 436 D N 3.025 123.764 120.400 0.565 0.000 2.348 436 D HA 0.018 4.658 4.640 -0.000 0.000 0.253 436 D C 0.290 176.575 176.300 -0.025 0.000 1.161 436 D CA 0.062 54.023 54.000 -0.065 0.000 0.876 436 D CB 1.063 41.660 40.800 -0.337 0.000 1.160 436 D HN 0.446 nan 8.370 nan 0.000 0.459 437 Q N 2.815 122.554 119.800 -0.103 0.000 2.265 437 Q HA 0.100 4.440 4.340 -0.000 0.000 0.217 437 Q C -0.169 175.765 176.000 -0.110 0.000 0.916 437 Q CA 0.124 55.878 55.803 -0.082 0.000 0.948 437 Q CB 0.073 28.783 28.738 -0.046 0.000 1.020 437 Q HN 0.401 nan 8.270 nan 0.000 0.462 438 N N -0.121 118.493 118.700 -0.144 0.000 2.142 438 N HA -0.010 4.730 4.740 -0.000 0.000 0.233 438 N C -0.496 174.922 175.510 -0.154 0.000 1.335 438 N CA -0.136 52.829 53.050 -0.142 0.000 0.837 438 N CB 0.555 38.944 38.487 -0.165 0.000 1.238 438 N HN 0.061 nan 8.380 nan 0.000 0.501 439 N N 0.783 119.387 118.700 -0.160 0.000 2.693 439 N HA -0.301 4.439 4.740 -0.000 0.000 0.250 439 N C 0.817 176.157 175.510 -0.283 0.000 1.033 439 N CA 1.182 54.093 53.050 -0.231 0.000 0.747 439 N CB -0.413 38.031 38.487 -0.071 0.000 0.964 439 N HN 0.588 nan 8.380 nan 0.000 0.540 440 R N -0.507 119.822 120.500 -0.286 0.000 2.265 440 R HA 0.384 4.724 4.340 -0.000 0.000 0.194 440 R C 1.109 177.276 176.300 -0.222 0.000 0.931 440 R CA 1.839 57.811 56.100 -0.214 0.000 1.032 440 R CB -0.404 29.792 30.300 -0.173 0.000 0.980 440 R HN 0.825 nan 8.270 nan 0.000 0.497 441 E N 1.146 121.160 120.200 -0.311 0.000 3.140 441 E HA 0.348 4.698 4.350 -0.000 0.000 0.381 441 E C -1.509 175.037 176.600 -0.090 0.000 0.989 441 E CA -0.687 55.598 56.400 -0.191 0.000 0.728 441 E CB -1.060 28.600 29.700 -0.068 0.000 1.403 441 E HN 0.536 nan 8.360 nan 0.000 0.435 442 H N 0.043 119.175 119.070 0.103 0.000 2.551 442 H HA 0.530 5.086 4.556 -0.000 0.000 0.358 442 H C 0.575 175.960 175.328 0.095 0.000 1.151 442 H CA -0.671 55.478 56.048 0.169 0.000 1.374 442 H CB 1.803 31.628 29.762 0.105 0.000 1.473 442 H HN 0.389 nan 8.280 nan 0.000 0.574 443 V N 4.736 124.733 119.914 0.139 0.000 2.432 443 V HA 0.150 4.270 4.120 -0.000 0.000 0.271 443 V C 0.678 176.771 176.094 -0.001 0.000 1.046 443 V CA -0.065 62.154 62.300 -0.133 0.000 0.945 443 V CB 0.340 31.832 31.823 -0.551 0.000 0.992 443 V HN 0.536 nan 8.190 nan 0.000 0.471 444 I N 4.023 124.617 120.570 0.039 0.000 2.689 444 I HA 0.757 4.927 4.170 -0.000 0.000 0.299 444 I C -1.324 174.892 176.117 0.165 0.000 1.059 444 I CA -0.231 61.161 61.300 0.153 0.000 1.055 444 I CB 2.368 40.440 38.000 0.121 0.000 1.243 444 I HN 0.681 nan 8.210 nan 0.000 0.425 445 D N 4.297 124.842 120.400 0.242 0.000 2.653 445 D HA 0.828 5.468 4.640 -0.000 0.000 0.258 445 D C -1.819 174.560 176.300 0.132 0.000 1.252 445 D CA -0.095 54.030 54.000 0.208 0.000 0.777 445 D CB 2.439 43.439 40.800 0.334 0.000 1.339 445 D HN 0.850 nan 8.370 nan 0.000 0.422 446 A N 0.240 123.118 122.820 0.096 0.000 2.609 446 A HA 0.832 5.152 4.320 -0.000 0.000 0.291 446 A C -1.824 175.799 177.584 0.066 0.000 1.096 446 A CA -0.690 51.328 52.037 -0.031 0.000 0.684 446 A CB 1.111 20.066 19.000 -0.076 0.000 1.282 446 A HN 0.754 nan 8.150 nan 0.000 0.412 447 F N -1.097 118.841 119.950 -0.019 0.000 2.678 447 F HA 0.822 5.349 4.527 -0.000 0.000 0.308 447 F C -0.827 174.932 175.800 -0.068 0.000 1.118 447 F CA -1.130 56.857 58.000 -0.021 0.000 0.959 447 F CB 1.237 40.246 39.000 0.016 0.000 1.305 447 F HN 0.431 nan 8.300 nan 0.000 0.443 448 R N 2.286 122.903 120.500 0.196 0.000 2.265 448 R HA 0.481 4.821 4.340 -0.000 0.000 0.319 448 R C -2.723 173.616 176.300 0.065 0.000 1.006 448 R CA -2.015 54.108 56.100 0.039 0.000 0.880 448 R CB 1.128 31.418 30.300 -0.017 0.000 1.077 448 R HN 0.467 nan 8.270 nan 0.000 0.454 449 P HA -0.059 nan 4.420 nan 0.000 0.266 449 P C -0.459 176.556 177.300 -0.475 0.000 1.195 449 P CA -0.031 62.663 63.100 -0.675 0.000 0.768 449 P CB 0.476 31.557 31.700 -1.030 0.000 0.838 450 D N 2.629 122.787 120.400 -0.403 0.000 2.422 450 D HA 0.017 4.657 4.640 -0.000 0.000 0.227 450 D C 1.055 177.364 176.300 0.013 0.000 1.190 450 D CA -0.115 53.844 54.000 -0.069 0.000 0.905 450 D CB 0.159 41.007 40.800 0.081 0.000 1.034 450 D HN -0.070 nan 8.370 nan 0.000 0.507 451 V N 3.284 123.192 119.914 -0.011 0.000 2.428 451 V HA -0.310 3.810 4.120 -0.000 0.000 0.255 451 V C 2.417 178.598 176.094 0.145 0.000 1.080 451 V CA 2.510 64.854 62.300 0.074 0.000 1.083 451 V CB -1.022 30.825 31.823 0.041 0.000 0.665 451 V HN 0.831 nan 8.190 nan 0.000 0.461 452 T N -3.504 111.123 114.554 0.121 0.000 3.148 452 T HA 0.053 4.403 4.350 -0.000 0.000 0.253 452 T C 0.955 175.743 174.700 0.147 0.000 1.134 452 T CA 0.717 62.887 62.100 0.118 0.000 1.051 452 T CB 0.012 68.928 68.868 0.080 0.000 0.959 452 T HN 0.345 nan 8.240 nan 0.000 0.525 453 S N 1.409 117.244 115.700 0.225 0.000 2.584 453 S HA 0.332 4.802 4.470 -0.000 0.000 0.273 453 S C 1.490 176.210 174.600 0.200 0.000 1.311 453 S CA -0.159 58.182 58.200 0.234 0.000 1.034 453 S CB 0.938 64.355 63.200 0.361 0.000 0.939 453 S HN 0.545 nan 8.310 nan 0.000 0.513 454 S N 2.288 118.042 115.700 0.090 0.000 2.607 454 S HA -0.036 4.434 4.470 -0.000 0.000 0.224 454 S C 1.458 176.032 174.600 -0.043 0.000 0.969 454 S CA 0.669 58.887 58.200 0.030 0.000 0.927 454 S CB -0.470 62.726 63.200 -0.006 0.000 0.772 454 S HN 0.773 nan 8.310 nan 0.000 0.533 455 S N 0.032 115.662 115.700 -0.116 0.000 2.528 455 S HA 0.271 4.741 4.470 -0.000 0.000 0.219 455 S C 0.609 174.837 174.600 -0.621 0.000 0.985 455 S CA -0.330 57.622 58.200 -0.413 0.000 0.914 455 S CB -0.647 62.206 63.200 -0.579 0.000 0.776 455 S HN 0.528 nan 8.310 nan 0.000 0.526 456 F N 1.362 121.414 119.950 0.170 0.000 2.683 456 F HA 0.460 4.986 4.527 -0.000 0.000 0.306 456 F C 0.783 176.807 175.800 0.374 0.000 1.102 456 F CA -0.795 57.386 58.000 0.301 0.000 1.244 456 F CB 0.160 39.369 39.000 0.348 0.000 1.029 456 F HN 0.030 nan 8.300 nan 0.000 0.545 457 Q N 0.840 120.817 119.800 0.296 0.000 2.249 457 Q HA 0.234 4.574 4.340 -0.000 0.000 0.226 457 Q C 0.372 176.323 176.000 -0.082 0.000 0.983 457 Q CA -0.697 55.227 55.803 0.203 0.000 0.930 457 Q CB 0.834 29.608 28.738 0.061 0.000 1.193 457 Q HN 0.242 nan 8.270 nan 0.000 0.508 458 R N 1.674 121.877 120.500 -0.495 0.000 2.480 458 R HA 0.077 4.417 4.340 -0.000 0.000 0.303 458 R C -2.106 173.756 176.300 -0.730 0.000 0.985 458 R CA -0.998 54.205 56.100 -1.495 0.000 1.051 458 R CB -0.160 29.247 30.300 -1.489 0.000 0.935 458 R HN 0.234 nan 8.270 nan 0.000 0.410 459 P HA -0.089 nan 4.420 nan 0.000 0.264 459 P C -0.171 176.975 177.300 -0.258 0.000 1.193 459 P CA -0.061 62.845 63.100 -0.324 0.000 0.763 459 P CB 0.981 32.537 31.700 -0.240 0.000 0.810 460 V N 2.562 122.363 119.914 -0.188 0.000 2.922 460 V HA 0.049 4.169 4.120 -0.000 0.000 0.242 460 V C 0.863 176.885 176.094 -0.120 0.000 1.094 460 V CA 1.120 63.334 62.300 -0.143 0.000 1.106 460 V CB -0.508 31.245 31.823 -0.116 0.000 0.799 460 V HN 0.516 nan 8.190 nan 0.000 0.474 461 N N 0.315 118.940 118.700 -0.125 0.000 2.530 461 N HA 0.144 4.883 4.740 -0.000 0.000 0.283 461 N C 0.520 175.950 175.510 -0.133 0.000 1.238 461 N CA -0.342 52.639 53.050 -0.115 0.000 0.971 461 N CB 0.875 39.297 38.487 -0.108 0.000 1.195 461 N HN -0.028 nan 8.380 nan 0.000 0.583 462 D N 0.104 120.424 120.400 -0.134 0.000 2.182 462 D HA -0.079 4.561 4.640 -0.000 0.000 0.201 462 D C -0.280 175.898 176.300 -0.203 0.000 0.986 462 D CA 1.710 55.616 54.000 -0.158 0.000 0.847 462 D CB 0.310 41.011 40.800 -0.166 0.000 0.942 462 D HN 0.368 nan 8.370 nan 0.000 0.467 463 M N -0.434 119.040 119.600 -0.209 0.000 2.470 463 M HA 0.281 4.761 4.480 -0.000 0.000 0.285 463 M C -0.673 175.508 176.300 -0.199 0.000 1.213 463 M CA -0.968 54.187 55.300 -0.242 0.000 0.901 463 M CB 2.290 34.705 32.600 -0.309 0.000 1.718 463 M HN -0.339 nan 8.290 nan 0.000 0.469 464 N N 1.068 119.638 118.700 -0.216 0.000 2.413 464 N HA 0.536 5.276 4.740 -0.000 0.000 0.266 464 N C -0.620 174.781 175.510 -0.182 0.000 1.238 464 N CA -0.354 52.579 53.050 -0.195 0.000 0.972 464 N CB 0.724 39.074 38.487 -0.229 0.000 1.210 464 N HN 0.577 nan 8.380 nan 0.000 0.547 465 I N 1.099 121.572 120.570 -0.162 0.000 2.618 465 I HA 0.060 4.230 4.170 -0.000 0.000 0.284 465 I C 0.988 177.003 176.117 -0.170 0.000 1.146 465 I CA -0.320 60.898 61.300 -0.137 0.000 1.425 465 I CB 0.328 38.259 38.000 -0.114 0.000 1.383 465 I HN 0.419 nan 8.210 nan 0.000 0.562 466 A N 5.567 128.311 122.820 -0.128 0.000 2.425 466 A HA 0.525 4.845 4.320 -0.000 0.000 0.242 466 A C 0.212 177.769 177.584 -0.044 0.000 1.077 466 A CA -0.083 51.905 52.037 -0.082 0.000 0.781 466 A CB 0.392 19.383 19.000 -0.015 0.000 1.020 466 A HN 0.809 nan 8.150 nan 0.000 0.494 467 S N 0.066 115.852 115.700 0.144 0.000 2.579 467 S HA 0.898 5.368 4.470 -0.000 0.000 0.272 467 S C -0.034 174.753 174.600 0.311 0.000 1.141 467 S CA 0.271 58.613 58.200 0.237 0.000 0.843 467 S CB 1.539 64.782 63.200 0.071 0.000 1.122 467 S HN 2.417 nan 8.310 nan 0.000 0.468 468 G N 0.063 108.931 108.800 0.112 0.000 2.401 468 G HA2 0.269 4.229 3.960 -0.000 0.000 0.068 468 G HA3 0.269 4.229 3.960 -0.000 0.000 0.068 468 G C -1.370 173.355 174.900 -0.292 0.000 0.911 468 G CA 0.305 45.275 45.100 -0.216 0.000 1.242 468 G HN 1.402 nan 8.290 nan 0.000 0.504 469 C N 2.249 121.207 119.300 -0.571 0.000 2.455 469 C HA 0.537 4.997 4.460 -0.000 0.000 0.321 469 C C -1.478 173.239 174.990 -0.455 0.000 1.102 469 C CA -0.625 58.204 59.018 -0.315 0.000 1.413 469 C CB 1.593 29.318 27.740 -0.024 0.000 1.952 469 C HN 0.470 nan 8.230 nan 0.000 0.428 470 P HA -0.019 nan 4.420 nan 0.000 0.219 470 P C 0.376 177.728 177.300 0.086 0.000 1.150 470 P CA 1.214 64.309 63.100 -0.007 0.000 0.814 470 P CB 0.222 31.991 31.700 0.116 0.000 0.787 471 L N -2.067 119.245 121.223 0.148 0.000 3.030 471 L HA 0.274 4.614 4.340 -0.000 0.000 0.252 471 L C 0.988 178.046 176.870 0.313 0.000 1.316 471 L CA -0.462 54.617 54.840 0.397 0.000 0.975 471 L CB -0.277 41.966 42.059 0.307 0.000 1.357 471 L HN -0.104 nan 8.230 nan 0.000 0.534 472 F N 0.922 120.900 119.950 0.046 0.000 2.075 472 F HA -0.079 4.448 4.527 -0.000 0.000 0.297 472 F C 0.915 176.658 175.800 -0.095 0.000 1.113 472 F CA 0.428 58.412 58.000 -0.028 0.000 1.218 472 F CB 0.246 39.222 39.000 -0.040 0.000 0.984 472 F HN 0.309 nan 8.300 nan 0.000 0.472 473 C N 1.460 120.616 119.300 -0.241 0.000 2.642 473 C HA 0.489 4.949 4.460 -0.000 0.000 0.344 473 C C -2.730 172.010 174.990 -0.418 0.000 1.110 473 C CA -1.844 56.898 59.018 -0.459 0.000 1.298 473 C CB 0.860 28.280 27.740 -0.532 0.000 1.827 473 C HN 0.094 nan 8.230 nan 0.000 0.467 474 P HA 0.039 nan 4.420 nan 0.000 0.264 474 P C 0.824 178.038 177.300 -0.143 0.000 1.193 474 P CA 0.325 63.162 63.100 -0.439 0.000 0.763 474 P CB 0.689 32.197 31.700 -0.320 0.000 0.810 475 V N 2.681 122.591 119.914 -0.007 0.000 2.546 475 V HA -0.283 3.837 4.120 -0.000 0.000 0.254 475 V C 2.126 178.247 176.094 0.045 0.000 1.076 475 V CA 2.688 65.021 62.300 0.055 0.000 1.087 475 V CB -1.252 30.624 31.823 0.088 0.000 0.674 475 V HN 0.698 nan 8.190 nan 0.000 0.470 476 S N 0.057 115.768 115.700 0.018 0.000 2.348 476 S HA -0.207 4.263 4.470 -0.000 0.000 0.219 476 S C 2.006 176.617 174.600 0.017 0.000 1.033 476 S CA 1.221 59.436 58.200 0.025 0.000 0.974 476 S CB -0.439 62.773 63.200 0.019 0.000 0.868 476 S HN 0.560 nan 8.310 nan 0.000 0.459 477 K N 1.270 121.655 120.400 -0.025 0.000 2.077 477 K HA -0.246 4.074 4.320 -0.000 0.000 0.213 477 K C 1.564 178.203 176.600 0.065 0.000 1.051 477 K CA 2.009 58.290 56.287 -0.011 0.000 0.929 477 K CB -0.476 31.959 32.500 -0.108 0.000 0.715 477 K HN 0.724 nan 8.250 nan 0.000 0.451 478 M N -2.202 117.398 119.600 0.000 0.000 2.318 478 M HA 0.408 4.888 4.480 -0.000 0.000 0.214 478 M C 1.339 177.700 176.300 0.101 0.000 0.679 478 M CA 0.886 56.237 55.300 0.086 0.000 1.859 478 M CB -0.568 31.970 32.600 -0.103 0.000 1.117 478 M HN 0.148 nan 8.290 nan 0.000 0.903 479 E N 0.031 120.302 120.200 0.117 0.000 3.848 479 E HA -0.386 3.964 4.350 -0.000 0.000 0.326 479 E C 2.024 178.726 176.600 0.171 0.000 1.382 479 E CA 4.235 60.790 56.400 0.259 0.000 1.859 479 E CB -2.575 27.301 29.700 0.295 0.000 1.665 479 E HN 1.621 nan 8.360 nan 0.000 0.299 480 A N 0.046 122.941 122.820 0.124 0.000 1.913 480 A HA -0.000 4.320 4.320 -0.000 0.000 0.236 480 A C 2.409 180.036 177.584 0.072 0.000 1.760 480 A CA 5.065 57.152 52.037 0.084 0.000 0.740 480 A CB -1.172 17.865 19.000 0.061 0.000 0.847 480 A HN 2.387 nan 8.150 nan 0.000 0.508 481 K N -4.124 116.315 120.400 0.064 0.000 2.014 481 K HA 0.418 4.738 4.320 -0.000 0.000 0.305 481 K C 0.481 177.096 176.600 0.024 0.000 1.580 481 K CA 0.977 57.286 56.287 0.037 0.000 0.794 481 K CB -0.766 31.747 32.500 0.022 0.000 3.275 481 K HN 1.043 nan 8.250 nan 0.000 1.056 482 N N -0.629 118.072 118.700 0.002 0.000 1.527 482 N HA -0.177 4.563 4.740 -0.000 0.000 0.109 482 N C 0.564 176.005 175.510 -0.115 0.000 0.829 482 N CA 1.896 54.920 53.050 -0.042 0.000 0.846 482 N CB -1.234 37.271 38.487 0.030 0.000 0.864 482 N HN 0.699 nan 8.380 nan 0.000 0.691 483 S N -1.907 113.626 115.700 -0.277 0.000 2.578 483 S HA 0.258 4.728 4.470 -0.000 0.000 0.231 483 S C 0.514 174.901 174.600 -0.355 0.000 0.994 483 S CA -0.315 57.701 58.200 -0.307 0.000 0.956 483 S CB 0.005 63.006 63.200 -0.333 0.000 0.870 483 S HN 0.431 nan 8.310 nan 0.000 0.494 484 Y N 1.431 121.694 120.300 -0.063 0.000 2.286 484 Y HA 0.134 4.684 4.550 -0.000 0.000 0.293 484 Y C 1.050 176.870 175.900 -0.132 0.000 1.124 484 Y CA 0.186 58.242 58.100 -0.074 0.000 1.178 484 Y CB -0.208 38.194 38.460 -0.097 0.000 1.010 484 Y HN 0.015 nan 8.280 nan 0.000 0.536 485 V N 1.828 121.711 119.914 -0.051 0.000 2.407 485 V HA 0.457 4.577 4.120 -0.000 0.000 0.278 485 V C -0.198 175.855 176.094 -0.068 0.000 1.037 485 V CA -0.847 61.351 62.300 -0.170 0.000 0.900 485 V CB 1.417 33.098 31.823 -0.238 0.000 0.983 485 V HN 0.143 nan 8.190 nan 0.000 0.459 486 R N 3.139 123.616 120.500 -0.039 0.000 2.535 486 R HA 0.303 4.643 4.340 -0.000 0.000 0.274 486 R C -0.952 175.360 176.300 0.020 0.000 1.090 486 R CA -0.461 55.638 56.100 -0.001 0.000 0.930 486 R CB 1.377 31.681 30.300 0.008 0.000 1.223 486 R HN 0.798 nan 8.270 nan 0.000 0.441 487 D N 2.940 123.354 120.400 0.022 0.000 2.751 487 D HA -0.215 4.425 4.640 -0.000 0.000 0.233 487 D C -0.626 175.693 176.300 0.031 0.000 1.149 487 D CA 2.008 56.025 54.000 0.030 0.000 0.682 487 D CB -0.610 40.213 40.800 0.038 0.000 1.068 487 D HN 0.925 nan 8.370 nan 0.000 0.429 488 D N -1.521 118.902 120.400 0.039 0.000 2.705 488 D HA -0.161 4.479 4.640 -0.000 0.000 0.240 488 D C -0.663 175.667 176.300 0.049 0.000 1.137 488 D CA 1.437 55.483 54.000 0.076 0.000 0.677 488 D CB -0.878 39.968 40.800 0.076 0.000 1.049 488 D HN 0.705 nan 8.370 nan 0.000 0.427 489 A N -0.013 122.785 122.820 -0.037 0.000 2.594 489 A HA 0.710 5.030 4.320 -0.000 0.000 0.296 489 A C -0.439 176.997 177.584 -0.246 0.000 1.061 489 A CA -0.452 51.498 52.037 -0.145 0.000 0.689 489 A CB 1.171 20.073 19.000 -0.163 0.000 1.280 489 A HN 0.744 nan 8.150 nan 0.000 0.406 490 I N -2.323 118.018 120.570 -0.380 0.000 3.042 490 I HA 0.949 5.119 4.170 -0.000 0.000 0.310 490 I C -1.665 174.215 176.117 -0.395 0.000 1.117 490 I CA -1.167 59.962 61.300 -0.284 0.000 1.003 490 I CB 2.226 39.997 38.000 -0.382 0.000 1.228 490 I HN 0.411 nan 8.210 nan 0.000 0.443 491 F N 4.162 124.052 119.950 -0.100 0.000 2.507 491 F HA 0.584 5.111 4.527 -0.000 0.000 0.328 491 F C -0.343 175.440 175.800 -0.027 0.000 1.136 491 F CA -0.682 57.272 58.000 -0.077 0.000 0.930 491 F CB 1.801 40.765 39.000 -0.059 0.000 1.166 491 F HN 0.174 nan 8.300 nan 0.000 0.436 492 I N 3.155 123.803 120.570 0.130 0.000 2.437 492 I HA 0.397 4.567 4.170 -0.000 0.000 0.298 492 I C -0.359 175.862 176.117 0.173 0.000 0.984 492 I CA -0.825 60.585 61.300 0.183 0.000 1.214 492 I CB 1.863 40.015 38.000 0.253 0.000 1.365 492 I HN 0.568 nan 8.210 nan 0.000 0.469 493 K N 4.320 124.800 120.400 0.133 0.000 2.397 493 K HA 0.793 5.113 4.320 -0.000 0.000 0.253 493 K C -1.422 175.222 176.600 0.073 0.000 0.932 493 K CA -0.501 55.821 56.287 0.058 0.000 0.795 493 K CB 2.252 34.746 32.500 -0.009 0.000 1.159 493 K HN 0.748 nan 8.250 nan 0.000 0.424 494 A N 4.986 127.837 122.820 0.051 0.000 2.355 494 A HA 0.686 5.006 4.320 -0.000 0.000 0.317 494 A C -0.951 176.649 177.584 0.027 0.000 1.094 494 A CA -0.830 51.250 52.037 0.072 0.000 0.764 494 A CB 0.600 19.710 19.000 0.183 0.000 1.230 494 A HN 0.727 nan 8.150 nan 0.000 0.448 495 I N 2.987 123.577 120.570 0.032 0.000 2.448 495 I HA 0.245 4.415 4.170 -0.000 0.000 0.281 495 I C -0.856 175.275 176.117 0.023 0.000 1.027 495 I CA -0.698 60.620 61.300 0.031 0.000 1.111 495 I CB 1.899 39.899 38.000 0.001 0.000 1.236 495 I HN 0.294 nan 8.210 nan 0.000 0.452 496 V N 5.402 125.383 119.914 0.112 0.000 2.385 496 V HA 0.092 4.212 4.120 -0.000 0.000 0.269 496 V C 0.486 176.610 176.094 0.050 0.000 1.043 496 V CA -0.424 61.930 62.300 0.090 0.000 0.906 496 V CB 1.256 33.240 31.823 0.269 0.000 0.995 496 V HN 0.693 nan 8.190 nan 0.000 0.467 497 D N 4.391 124.770 120.400 -0.034 0.000 2.488 497 D HA 0.032 4.672 4.640 -0.000 0.000 0.238 497 D C 0.515 176.802 176.300 -0.022 0.000 1.138 497 D CA 0.028 54.005 54.000 -0.040 0.000 0.873 497 D CB 1.146 41.893 40.800 -0.088 0.000 1.183 497 D HN 0.493 nan 8.370 nan 0.000 0.458 498 L N 3.142 124.368 121.223 0.005 0.000 2.741 498 L HA 0.081 4.421 4.340 -0.000 0.000 0.237 498 L C 0.833 177.701 176.870 -0.003 0.000 1.178 498 L CA -0.212 54.642 54.840 0.024 0.000 0.973 498 L CB 0.097 42.194 42.059 0.062 0.000 1.255 498 L HN 0.284 nan 8.230 nan 0.000 0.498 499 T N 1.092 115.626 114.554 -0.033 0.000 2.831 499 T HA 0.212 4.562 4.350 -0.000 0.000 0.291 499 T C 1.267 175.941 174.700 -0.044 0.000 0.981 499 T CA 1.202 63.279 62.100 -0.038 0.000 1.174 499 T CB 0.750 69.586 68.868 -0.053 0.000 0.929 499 T HN 0.657 nan 8.240 nan 0.000 0.532 500 G N 2.644 111.429 108.800 -0.025 0.000 2.176 500 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.253 500 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.253 500 G C 0.052 174.949 174.900 -0.006 0.000 0.979 500 G CA -0.031 45.055 45.100 -0.024 0.000 0.641 500 G HN 0.633 nan 8.290 nan 0.000 0.530 501 L N 0.000 121.230 121.223 0.011 0.000 2.949 501 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 501 L CA 0.000 54.863 54.840 0.039 0.000 0.813 501 L CB 0.000 42.109 42.059 0.083 0.000 0.961 501 L HN 0.000 nan 8.230 nan 0.000 0.502