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 1p3l_1_A DATA FIRST_RESID 438 DATA SEQUENCE PHRYRPGTVA LREIRRYQKS TELLIRKLPF QRLVREIAQD FKTDLRFQSS DATA SEQUENCE AVMALQEASE AYLVALFEDT NLCAIHAKRV HIMPKDIQLA RRIRGERA 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 438 P HA 0.000 nan 4.420 nan 0.000 0.216 438 P C 0.000 177.311 177.300 0.019 0.000 1.155 438 P CA 0.000 63.108 63.100 0.013 0.000 0.800 438 P CB 0.000 31.701 31.700 0.002 0.000 0.726 439 H N 1.584 120.601 119.070 -0.088 0.000 2.467 439 H HA 0.706 5.262 4.556 -0.000 0.000 0.331 439 H C -0.974 174.249 175.328 -0.175 0.000 1.120 439 H CA 0.073 56.036 56.048 -0.142 0.000 1.270 439 H CB 2.190 31.844 29.762 -0.180 0.000 1.466 439 H HN 0.100 nan 8.280 nan 0.000 0.504 440 R N 4.630 124.625 120.500 -0.842 0.000 2.584 440 R HA 0.211 4.551 4.340 -0.000 0.000 0.276 440 R C -1.526 174.368 176.300 -0.677 0.000 1.046 440 R CA -0.660 55.090 56.100 -0.584 0.000 0.906 440 R CB 1.507 31.671 30.300 -0.227 0.000 1.215 440 R HN 0.586 nan 8.270 nan 0.000 0.449 441 Y N 2.606 122.753 120.300 -0.254 0.000 2.319 441 Y HA 0.300 4.850 4.550 0.000 0.000 0.328 441 Y C 0.886 176.736 175.900 -0.084 0.000 1.133 441 Y CA -0.362 57.660 58.100 -0.130 0.000 1.265 441 Y CB 1.040 39.495 38.460 -0.008 0.000 1.218 441 Y HN 0.279 nan 8.280 nan 0.000 0.508 442 R N 3.909 124.481 120.500 0.120 0.000 2.641 442 R HA 0.165 4.505 4.340 -0.000 0.000 0.269 442 R C -2.473 173.861 176.300 0.057 0.000 1.074 442 R CA -1.704 54.429 56.100 0.055 0.000 1.133 442 R CB -0.081 30.241 30.300 0.037 0.000 1.029 442 R HN 0.355 nan 8.270 nan 0.000 0.488 443 P HA -0.001 nan 4.420 nan 0.000 0.267 443 P C 0.511 177.813 177.300 0.003 0.000 1.205 443 P CA 0.825 63.936 63.100 0.018 0.000 0.765 443 P CB 0.805 32.516 31.700 0.018 0.000 0.828 444 G N 2.156 110.947 108.800 -0.016 0.000 2.349 444 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.213 444 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.213 444 G C 1.319 176.200 174.900 -0.031 0.000 1.044 444 G CA 0.443 45.526 45.100 -0.029 0.000 0.633 444 G HN 0.443 nan 8.290 nan 0.000 0.506 445 T N 1.221 115.763 114.554 -0.020 0.000 2.812 445 T HA 0.059 4.409 4.350 -0.000 0.000 0.264 445 T C 2.495 177.129 174.700 -0.110 0.000 1.042 445 T CA 1.965 64.036 62.100 -0.049 0.000 1.140 445 T CB -0.128 68.731 68.868 -0.014 0.000 0.870 445 T HN 0.323 nan 8.240 nan 0.000 0.445 446 V N 1.730 121.586 119.914 -0.097 0.000 2.379 446 V HA -0.093 4.027 4.120 -0.000 0.000 0.245 446 V C 2.891 178.944 176.094 -0.068 0.000 1.044 446 V CA 1.513 63.745 62.300 -0.114 0.000 1.036 446 V CB -1.264 30.529 31.823 -0.050 0.000 0.664 446 V HN 0.489 nan 8.190 nan 0.000 0.453 447 A N 0.138 122.929 122.820 -0.049 0.000 1.859 447 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 447 A C 2.152 179.712 177.584 -0.039 0.000 1.198 447 A CA 2.138 54.148 52.037 -0.043 0.000 0.629 447 A CB -0.771 18.193 19.000 -0.060 0.000 0.830 447 A HN 0.401 nan 8.150 nan 0.000 0.446 448 L N 0.254 121.448 121.223 -0.048 0.000 2.043 448 L HA -0.227 4.113 4.340 -0.000 0.000 0.212 448 L C 2.743 179.585 176.870 -0.047 0.000 1.075 448 L CA 2.517 57.332 54.840 -0.043 0.000 0.752 448 L CB -0.714 41.320 42.059 -0.043 0.000 0.891 448 L HN 0.682 nan 8.230 nan 0.000 0.432 449 R N -0.743 119.715 120.500 -0.071 0.000 2.148 449 R HA -0.111 4.229 4.340 -0.000 0.000 0.223 449 R C 1.888 178.148 176.300 -0.066 0.000 1.088 449 R CA 1.353 57.402 56.100 -0.084 0.000 0.985 449 R CB -0.559 29.663 30.300 -0.129 0.000 0.880 449 R HN 0.379 nan 8.270 nan 0.000 0.451 450 E N 1.037 121.225 120.200 -0.021 0.000 2.072 450 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 450 E C 2.039 178.718 176.600 0.132 0.000 0.985 450 E CA 1.500 57.944 56.400 0.074 0.000 0.801 450 E CB -0.127 29.660 29.700 0.146 0.000 0.750 450 E HN 0.390 nan 8.360 nan 0.000 0.452 451 I N 1.008 121.618 120.570 0.067 0.000 2.163 451 I HA -0.305 3.865 4.170 -0.000 0.000 0.243 451 I C 2.517 178.653 176.117 0.031 0.000 1.085 451 I CA 1.001 62.336 61.300 0.059 0.000 1.347 451 I CB -0.283 37.723 38.000 0.009 0.000 1.044 451 I HN 0.064 nan 8.210 nan 0.000 0.408 452 R N 0.472 120.963 120.500 -0.015 0.000 2.096 452 R HA -0.215 4.125 4.340 -0.000 0.000 0.240 452 R C 2.336 178.592 176.300 -0.072 0.000 1.139 452 R CA 1.573 57.649 56.100 -0.040 0.000 0.952 452 R CB -0.845 29.422 30.300 -0.055 0.000 0.854 452 R HN 0.429 nan 8.270 nan 0.000 0.436 453 R N 0.148 120.564 120.500 -0.139 0.000 2.070 453 R HA -0.155 4.185 4.340 -0.000 0.000 0.233 453 R C 1.950 178.061 176.300 -0.315 0.000 1.137 453 R CA 1.657 57.587 56.100 -0.283 0.000 0.945 453 R CB -0.301 29.721 30.300 -0.464 0.000 0.845 453 R HN 0.254 nan 8.270 nan 0.000 0.430 454 Y N 0.353 120.632 120.300 -0.035 0.000 2.516 454 Y HA -0.002 4.548 4.550 -0.000 0.000 0.291 454 Y C 2.075 177.961 175.900 -0.024 0.000 1.131 454 Y CA 0.660 58.742 58.100 -0.030 0.000 1.281 454 Y CB 0.238 38.676 38.460 -0.036 0.000 1.013 454 Y HN 0.204 nan 8.280 nan 0.000 0.554 455 Q N -0.221 119.628 119.800 0.080 0.000 2.425 455 Q HA -0.043 4.297 4.340 -0.000 0.000 0.204 455 Q C 1.594 177.603 176.000 0.016 0.000 0.933 455 Q CA 0.468 56.299 55.803 0.047 0.000 0.939 455 Q CB 0.191 28.946 28.738 0.030 0.000 1.044 455 Q HN 0.476 nan 8.270 nan 0.000 0.513 456 K N 0.429 120.823 120.400 -0.011 0.000 2.211 456 K HA 0.023 4.343 4.320 -0.000 0.000 0.201 456 K C 1.076 177.666 176.600 -0.018 0.000 1.052 456 K CA 0.513 56.785 56.287 -0.025 0.000 0.973 456 K CB 0.439 32.907 32.500 -0.054 0.000 0.766 456 K HN 0.075 nan 8.250 nan 0.000 0.466 457 S N -0.240 115.452 115.700 -0.014 0.000 2.693 457 S HA 0.168 4.638 4.470 -0.000 0.000 0.276 457 S C 0.815 175.433 174.600 0.029 0.000 1.192 457 S CA -0.418 57.783 58.200 0.001 0.000 0.994 457 S CB 1.536 64.731 63.200 -0.008 0.000 1.012 457 S HN 0.220 nan 8.310 nan 0.000 0.550 458 T N -3.224 111.344 114.554 0.024 0.000 3.043 458 T HA 0.249 4.599 4.350 -0.000 0.000 0.272 458 T C -0.061 174.653 174.700 0.023 0.000 0.990 458 T CA -0.301 61.814 62.100 0.024 0.000 0.897 458 T CB -0.532 68.343 68.868 0.012 0.000 1.111 458 T HN 0.726 nan 8.240 nan 0.000 0.529 459 E N 2.089 122.307 120.200 0.029 0.000 2.442 459 E HA 0.382 4.732 4.350 -0.000 0.000 0.260 459 E C -0.143 176.468 176.600 0.019 0.000 1.148 459 E CA -0.485 55.929 56.400 0.023 0.000 0.976 459 E CB 0.214 29.933 29.700 0.031 0.000 0.967 459 E HN 0.349 nan 8.360 nan 0.000 0.454 460 L N 1.276 122.495 121.223 -0.007 0.000 2.452 460 L HA 0.061 4.401 4.340 -0.000 0.000 0.267 460 L C 0.824 177.685 176.870 -0.016 0.000 1.188 460 L CA -0.108 54.711 54.840 -0.035 0.000 0.821 460 L CB 0.206 42.218 42.059 -0.078 0.000 1.102 460 L HN 0.585 nan 8.230 nan 0.000 0.470 461 L N 2.790 123.993 121.223 -0.033 0.000 2.731 461 L HA 0.335 4.675 4.340 -0.000 0.000 0.240 461 L C 0.345 177.196 176.870 -0.032 0.000 1.120 461 L CA 0.024 54.843 54.840 -0.035 0.000 0.913 461 L CB 0.286 42.294 42.059 -0.085 0.000 1.213 461 L HN 0.451 nan 8.230 nan 0.000 0.515 462 I N 0.163 120.716 120.570 -0.030 0.000 2.498 462 I HA 0.261 4.431 4.170 -0.000 0.000 0.301 462 I C 0.295 176.419 176.117 0.012 0.000 0.984 462 I CA -0.701 60.606 61.300 0.011 0.000 1.204 462 I CB 1.572 39.601 38.000 0.049 0.000 1.362 462 I HN 0.008 nan 8.210 nan 0.000 0.471 463 R N 3.599 124.125 120.500 0.044 0.000 2.490 463 R HA 0.141 4.481 4.340 -0.000 0.000 0.280 463 R C 1.032 177.374 176.300 0.070 0.000 1.077 463 R CA -0.231 55.894 56.100 0.042 0.000 1.065 463 R CB 0.724 31.048 30.300 0.040 0.000 1.003 463 R HN 0.487 nan 8.270 nan 0.000 0.470 464 K N 1.493 121.921 120.400 0.047 0.000 2.009 464 K HA -0.225 4.095 4.320 -0.000 0.000 0.210 464 K C 1.792 178.452 176.600 0.100 0.000 1.049 464 K CA 1.494 57.822 56.287 0.068 0.000 0.929 464 K CB -0.251 32.268 32.500 0.033 0.000 0.714 464 K HN 0.351 nan 8.250 nan 0.000 0.440 465 L N 1.564 122.825 121.223 0.062 0.000 2.017 465 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 465 L C -1.212 175.683 176.870 0.041 0.000 1.073 465 L CA 1.789 56.655 54.840 0.044 0.000 0.745 465 L CB -1.015 41.059 42.059 0.026 0.000 0.894 465 L HN 0.029 nan 8.230 nan 0.000 0.432 466 P HA -0.199 nan 4.420 nan 0.000 0.216 466 P C 1.712 179.030 177.300 0.031 0.000 1.153 466 P CA 1.485 64.606 63.100 0.035 0.000 0.848 466 P CB -0.252 31.479 31.700 0.051 0.000 0.787 467 F N 0.409 120.338 119.950 -0.034 0.000 2.134 467 F HA -0.196 4.331 4.527 -0.000 0.000 0.299 467 F C 2.504 178.256 175.800 -0.080 0.000 1.097 467 F CA 1.605 59.578 58.000 -0.044 0.000 1.264 467 F CB -0.589 38.392 39.000 -0.033 0.000 1.001 467 F HN -0.129 nan 8.300 nan 0.000 0.479 468 Q N 0.084 119.922 119.800 0.064 0.000 2.050 468 Q HA -0.219 4.121 4.340 -0.000 0.000 0.202 468 Q C 2.431 178.318 176.000 -0.188 0.000 0.980 468 Q CA 1.738 57.500 55.803 -0.067 0.000 0.840 468 Q CB -0.137 28.595 28.738 -0.012 0.000 0.898 468 Q HN 0.372 nan 8.270 nan 0.000 0.424 469 R N -0.106 120.319 120.500 -0.126 0.000 2.091 469 R HA -0.181 4.159 4.340 -0.000 0.000 0.238 469 R C 2.359 178.548 176.300 -0.185 0.000 1.136 469 R CA 1.242 57.265 56.100 -0.128 0.000 0.959 469 R CB -0.419 29.834 30.300 -0.078 0.000 0.856 469 R HN 0.262 nan 8.270 nan 0.000 0.437 470 L N 0.673 121.747 121.223 -0.248 0.000 2.017 470 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 470 L C 2.135 178.803 176.870 -0.336 0.000 1.073 470 L CA 1.520 56.187 54.840 -0.288 0.000 0.745 470 L CB -0.401 41.440 42.059 -0.364 0.000 0.894 470 L HN -0.106 nan 8.230 nan 0.000 0.432 471 V N -0.112 119.513 119.914 -0.482 0.000 2.332 471 V HA -0.309 3.811 4.120 -0.000 0.000 0.248 471 V C 2.733 178.615 176.094 -0.354 0.000 1.055 471 V CA 2.139 64.169 62.300 -0.450 0.000 1.038 471 V CB -0.627 30.861 31.823 -0.560 0.000 0.651 471 V HN 0.462 nan 8.190 nan 0.000 0.450 472 R N -0.369 119.916 120.500 -0.359 0.000 2.073 472 R HA -0.149 4.191 4.340 -0.000 0.000 0.229 472 R C 2.408 178.670 176.300 -0.064 0.000 1.120 472 R CA 1.492 57.485 56.100 -0.180 0.000 0.967 472 R CB -0.301 29.917 30.300 -0.137 0.000 0.862 472 R HN 0.649 nan 8.270 nan 0.000 0.436 473 E N 1.174 121.309 120.200 -0.109 0.000 2.051 473 E HA -0.206 4.144 4.350 -0.000 0.000 0.192 473 E C 1.888 178.420 176.600 -0.113 0.000 0.991 473 E CA 1.218 57.561 56.400 -0.095 0.000 0.799 473 E CB -0.021 29.616 29.700 -0.105 0.000 0.748 473 E HN 0.280 nan 8.360 nan 0.000 0.449 474 I N 0.995 121.492 120.570 -0.123 0.000 2.252 474 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 474 I C 2.565 178.584 176.117 -0.163 0.000 1.102 474 I CA 1.064 62.274 61.300 -0.149 0.000 1.385 474 I CB -0.237 37.723 38.000 -0.066 0.000 1.064 474 I HN 0.193 nan 8.210 nan 0.000 0.414 475 A N -0.116 122.734 122.820 0.051 0.000 1.930 475 A HA -0.271 4.049 4.320 -0.000 0.000 0.217 475 A C 2.216 179.847 177.584 0.079 0.000 1.175 475 A CA 1.627 53.802 52.037 0.231 0.000 0.627 475 A CB -0.576 18.711 19.000 0.479 0.000 0.815 475 A HN 0.403 nan 8.150 nan 0.000 0.443 476 Q N 0.417 120.223 119.800 0.011 0.000 2.297 476 Q HA -0.183 4.157 4.340 -0.000 0.000 0.208 476 Q C 0.795 176.733 176.000 -0.104 0.000 0.981 476 Q CA 1.891 57.683 55.803 -0.018 0.000 0.876 476 Q CB -0.325 28.399 28.738 -0.023 0.000 0.921 476 Q HN 0.626 nan 8.270 nan 0.000 0.446 477 D N -1.304 118.931 120.400 -0.276 0.000 2.317 477 D HA -0.058 4.582 4.640 -0.000 0.000 0.211 477 D C 0.764 176.845 176.300 -0.365 0.000 0.966 477 D CA 0.698 54.469 54.000 -0.383 0.000 0.876 477 D CB 0.005 40.460 40.800 -0.575 0.000 0.927 477 D HN 0.394 nan 8.370 nan 0.000 0.519 478 F N 0.036 119.994 119.950 0.013 0.000 2.559 478 F HA 0.238 4.765 4.527 0.000 0.000 0.286 478 F C 1.112 176.914 175.800 0.002 0.000 1.108 478 F CA -0.140 57.864 58.000 0.007 0.000 1.436 478 F CB 0.807 39.813 39.000 0.010 0.000 1.130 478 F HN -0.313 nan 8.300 nan 0.000 0.584 479 K N 0.699 121.191 120.400 0.153 0.000 2.580 479 K HA 0.196 4.516 4.320 -0.000 0.000 0.258 479 K C -0.785 175.846 176.600 0.052 0.000 0.936 479 K CA -0.470 55.868 56.287 0.085 0.000 0.852 479 K CB 1.450 33.994 32.500 0.074 0.000 1.329 479 K HN 0.025 nan 8.250 nan 0.000 0.430 480 T N 0.362 114.934 114.554 0.029 0.000 2.882 480 T HA 0.206 4.556 4.350 -0.000 0.000 0.287 480 T C 0.279 174.990 174.700 0.019 0.000 1.014 480 T CA 0.228 62.340 62.100 0.021 0.000 1.049 480 T CB 0.894 69.768 68.868 0.010 0.000 1.001 480 T HN 0.767 nan 8.240 nan 0.000 0.525 481 D N -0.137 120.277 120.400 0.024 0.000 2.697 481 D HA -0.150 4.490 4.640 -0.000 0.000 0.238 481 D C -0.707 175.603 176.300 0.017 0.000 1.152 481 D CA 0.436 54.450 54.000 0.023 0.000 0.666 481 D CB -1.549 39.259 40.800 0.012 0.000 1.037 481 D HN 0.650 nan 8.370 nan 0.000 0.423 482 L N 0.239 121.481 121.223 0.031 0.000 2.360 482 L HA 0.567 4.907 4.340 -0.000 0.000 0.271 482 L C 1.335 178.215 176.870 0.016 0.000 1.057 482 L CA -0.761 54.065 54.840 -0.023 0.000 0.803 482 L CB 1.284 43.291 42.059 -0.087 0.000 1.207 482 L HN -0.009 nan 8.230 nan 0.000 0.445 483 R N 1.027 121.485 120.500 -0.071 0.000 2.832 483 R HA 0.627 4.967 4.340 -0.000 0.000 0.271 483 R C -1.598 174.636 176.300 -0.110 0.000 0.996 483 R CA -0.720 55.392 56.100 0.021 0.000 0.977 483 R CB 1.942 32.247 30.300 0.009 0.000 1.168 483 R HN 0.256 nan 8.270 nan 0.000 0.482 484 F N 0.611 120.576 119.950 0.024 0.000 2.540 484 F HA 0.278 4.805 4.527 -0.000 0.000 0.317 484 F C 0.327 176.144 175.800 0.028 0.000 1.104 484 F CA -0.729 57.289 58.000 0.029 0.000 0.913 484 F CB 2.067 41.090 39.000 0.038 0.000 1.170 484 F HN 0.201 nan 8.300 nan 0.000 0.450 485 Q N 0.973 120.870 119.800 0.161 0.000 2.421 485 Q HA 0.129 4.469 4.340 -0.000 0.000 0.255 485 Q C 1.136 177.227 176.000 0.152 0.000 1.013 485 Q CA 0.322 56.193 55.803 0.115 0.000 0.895 485 Q CB 1.153 29.935 28.738 0.073 0.000 1.271 485 Q HN 0.869 nan 8.270 nan 0.000 0.460 486 S N -0.014 115.750 115.700 0.107 0.000 2.423 486 S HA -0.169 4.301 4.470 -0.000 0.000 0.231 486 S C 1.867 176.520 174.600 0.089 0.000 1.014 486 S CA 1.254 59.513 58.200 0.097 0.000 0.965 486 S CB -0.250 62.989 63.200 0.065 0.000 0.785 486 S HN 0.691 nan 8.310 nan 0.000 0.495 487 S N 2.118 117.864 115.700 0.077 0.000 2.447 487 S HA 0.184 4.654 4.470 -0.000 0.000 0.233 487 S C 1.959 176.610 174.600 0.085 0.000 1.006 487 S CA 0.605 58.844 58.200 0.064 0.000 0.957 487 S CB -0.705 62.524 63.200 0.048 0.000 0.773 487 S HN 0.767 nan 8.310 nan 0.000 0.507 488 A N 1.508 124.405 122.820 0.128 0.000 1.897 488 A HA 0.172 4.492 4.320 -0.000 0.000 0.215 488 A C 2.367 180.071 177.584 0.200 0.000 1.181 488 A CA 1.318 53.460 52.037 0.176 0.000 0.620 488 A CB -0.970 18.179 19.000 0.248 0.000 0.821 488 A HN 0.428 nan 8.150 nan 0.000 0.443 489 V N 0.082 120.111 119.914 0.191 0.000 2.358 489 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 489 V C 2.689 178.854 176.094 0.119 0.000 1.047 489 V CA 1.911 64.298 62.300 0.145 0.000 1.035 489 V CB -0.674 31.197 31.823 0.079 0.000 0.658 489 V HN 0.471 nan 8.190 nan 0.000 0.452 490 M N 0.071 119.711 119.600 0.067 0.000 2.065 490 M HA -0.153 4.327 4.480 -0.000 0.000 0.259 490 M C 2.480 178.780 176.300 0.001 0.000 1.069 490 M CA 2.335 57.638 55.300 0.006 0.000 1.110 490 M CB -1.629 30.977 32.600 0.010 0.000 1.328 490 M HN 0.394 nan 8.290 nan 0.000 0.405 491 A N 0.055 122.899 122.820 0.041 0.000 1.917 491 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 491 A C 2.199 179.812 177.584 0.048 0.000 1.182 491 A CA 1.490 53.551 52.037 0.040 0.000 0.633 491 A CB -0.849 18.185 19.000 0.057 0.000 0.819 491 A HN 0.381 nan 8.150 nan 0.000 0.448 492 L N -0.546 120.735 121.223 0.097 0.000 2.056 492 L HA -0.155 4.185 4.340 -0.000 0.000 0.207 492 L C 2.593 179.524 176.870 0.101 0.000 1.078 492 L CA 2.219 57.157 54.840 0.162 0.000 0.749 492 L CB -0.972 41.251 42.059 0.275 0.000 0.901 492 L HN 0.580 nan 8.230 nan 0.000 0.433 493 Q N -1.070 118.640 119.800 -0.151 0.000 2.079 493 Q HA -0.176 4.164 4.340 -0.000 0.000 0.200 493 Q C 1.998 177.815 176.000 -0.306 0.000 0.974 493 Q CA 1.163 56.556 55.803 -0.684 0.000 0.840 493 Q CB 0.178 28.375 28.738 -0.902 0.000 0.898 493 Q HN 0.462 nan 8.270 nan 0.000 0.430 494 E N 0.068 120.179 120.200 -0.148 0.000 2.077 494 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 494 E C 1.837 178.426 176.600 -0.018 0.000 0.989 494 E CA 1.141 57.498 56.400 -0.071 0.000 0.800 494 E CB -0.153 29.526 29.700 -0.035 0.000 0.746 494 E HN 0.405 nan 8.360 nan 0.000 0.452 495 A N 0.949 123.775 122.820 0.009 0.000 1.930 495 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 495 A C 2.483 180.122 177.584 0.092 0.000 1.175 495 A CA 1.599 53.666 52.037 0.049 0.000 0.627 495 A CB -0.355 18.673 19.000 0.046 0.000 0.815 495 A HN 0.135 nan 8.150 nan 0.000 0.443 496 S N -0.342 115.412 115.700 0.090 0.000 2.368 496 S HA -0.131 4.339 4.470 -0.000 0.000 0.224 496 S C 1.879 176.577 174.600 0.163 0.000 1.029 496 S CA 1.393 59.692 58.200 0.165 0.000 0.988 496 S CB -0.263 63.089 63.200 0.253 0.000 0.838 496 S HN 0.690 nan 8.310 nan 0.000 0.462 497 E N 1.252 121.484 120.200 0.052 0.000 2.072 497 E HA -0.065 4.285 4.350 -0.000 0.000 0.191 497 E C 2.340 178.977 176.600 0.063 0.000 0.985 497 E CA 0.976 57.402 56.400 0.043 0.000 0.801 497 E CB -0.235 29.448 29.700 -0.028 0.000 0.750 497 E HN 0.488 nan 8.360 nan 0.000 0.452 498 A N 0.796 123.652 122.820 0.060 0.000 1.972 498 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 498 A C 1.990 179.621 177.584 0.079 0.000 1.169 498 A CA 1.215 53.287 52.037 0.058 0.000 0.635 498 A CB -0.613 18.418 19.000 0.051 0.000 0.810 498 A HN 0.425 nan 8.150 nan 0.000 0.446 499 Y N 0.325 120.625 120.300 -0.000 0.000 2.184 499 Y HA -0.060 4.490 4.550 -0.000 0.000 0.290 499 Y C 1.831 177.709 175.900 -0.038 0.000 1.129 499 Y CA 1.683 59.775 58.100 -0.013 0.000 1.144 499 Y CB -0.288 38.168 38.460 -0.007 0.000 0.995 499 Y HN 0.183 nan 8.280 nan 0.000 0.513 500 L N -0.944 120.210 121.223 -0.115 0.000 2.093 500 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 500 L C 2.388 179.144 176.870 -0.189 0.000 1.085 500 L CA 0.951 55.626 54.840 -0.274 0.000 0.755 500 L CB -0.705 41.336 42.059 -0.030 0.000 0.904 500 L HN 0.131 nan 8.230 nan 0.000 0.435 501 V N 0.238 120.152 119.914 0.001 0.000 2.287 501 V HA -0.318 3.802 4.120 -0.000 0.000 0.248 501 V C 2.753 178.856 176.094 0.015 0.000 1.053 501 V CA 1.956 64.311 62.300 0.092 0.000 1.027 501 V CB -0.843 31.018 31.823 0.064 0.000 0.646 501 V HN 0.494 nan 8.190 nan 0.000 0.447 502 A N -0.433 122.342 122.820 -0.076 0.000 1.930 502 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 502 A C 2.133 179.620 177.584 -0.162 0.000 1.175 502 A CA 1.902 53.884 52.037 -0.091 0.000 0.627 502 A CB -0.522 18.428 19.000 -0.083 0.000 0.815 502 A HN 0.462 nan 8.150 nan 0.000 0.443 503 L N -1.355 119.662 121.223 -0.343 0.000 2.083 503 L HA -0.016 4.324 4.340 -0.000 0.000 0.209 503 L C 2.113 178.816 176.870 -0.278 0.000 1.083 503 L CA 1.731 56.328 54.840 -0.405 0.000 0.752 503 L CB -0.724 40.926 42.059 -0.681 0.000 0.899 503 L HN 0.410 nan 8.230 nan 0.000 0.433 504 F N -0.024 119.849 119.950 -0.130 0.000 2.234 504 F HA -0.180 4.347 4.527 0.000 0.000 0.299 504 F C 2.363 178.126 175.800 -0.062 0.000 1.087 504 F CA 1.146 59.097 58.000 -0.081 0.000 1.340 504 F CB -0.085 38.873 39.000 -0.071 0.000 1.031 504 F HN 0.193 nan 8.300 nan 0.000 0.500 505 E N 0.255 120.513 120.200 0.096 0.000 2.051 505 E HA -0.214 4.136 4.350 -0.000 0.000 0.192 505 E C 1.661 178.276 176.600 0.025 0.000 0.991 505 E CA 1.505 57.935 56.400 0.050 0.000 0.799 505 E CB -0.136 29.575 29.700 0.019 0.000 0.748 505 E HN 0.339 nan 8.360 nan 0.000 0.449 506 D N -0.153 120.240 120.400 -0.011 0.000 2.178 506 D HA -0.094 4.546 4.640 -0.000 0.000 0.202 506 D C 1.871 178.168 176.300 -0.005 0.000 0.974 506 D CA 1.053 55.040 54.000 -0.021 0.000 0.841 506 D CB -0.423 40.346 40.800 -0.052 0.000 0.953 506 D HN 0.093 nan 8.370 nan 0.000 0.478 507 T N 0.650 115.210 114.554 0.010 0.000 2.777 507 T HA -0.141 4.209 4.350 -0.000 0.000 0.266 507 T C 1.759 176.499 174.700 0.067 0.000 1.040 507 T CA 1.112 63.237 62.100 0.041 0.000 1.141 507 T CB -0.226 68.691 68.868 0.081 0.000 0.868 507 T HN 0.050 nan 8.240 nan 0.000 0.444 508 N N 0.983 119.730 118.700 0.077 0.000 2.120 508 N HA 0.032 4.772 4.740 -0.000 0.000 0.188 508 N C 1.690 177.230 175.510 0.050 0.000 1.024 508 N CA 0.901 53.988 53.050 0.062 0.000 0.852 508 N CB -0.443 38.074 38.487 0.051 0.000 1.003 508 N HN 0.328 nan 8.380 nan 0.000 0.424 509 L N -0.599 120.646 121.223 0.038 0.000 2.131 509 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 509 L C 2.161 179.062 176.870 0.052 0.000 1.092 509 L CA 0.651 55.512 54.840 0.035 0.000 0.759 509 L CB -0.350 41.716 42.059 0.011 0.000 0.903 509 L HN 0.327 nan 8.230 nan 0.000 0.435 510 C N -0.596 118.728 119.300 0.040 0.000 2.457 510 C HA -0.014 4.446 4.460 -0.000 0.000 0.278 510 C C 3.119 178.170 174.990 0.103 0.000 1.309 510 C CA 0.501 59.552 59.018 0.055 0.000 1.735 510 C CB -0.863 26.892 27.740 0.025 0.000 1.992 510 C HN 0.602 nan 8.230 nan 0.000 0.493 511 A N 0.865 123.735 122.820 0.083 0.000 1.877 511 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 511 A C 2.026 179.661 177.584 0.086 0.000 1.186 511 A CA 1.632 53.719 52.037 0.084 0.000 0.620 511 A CB -0.653 18.393 19.000 0.077 0.000 0.822 511 A HN 0.578 nan 8.150 nan 0.000 0.443 512 I N -1.272 119.348 120.570 0.083 0.000 2.264 512 I HA -0.285 3.885 4.170 -0.000 0.000 0.248 512 I C 2.482 178.657 176.117 0.098 0.000 1.111 512 I CA 1.884 63.228 61.300 0.075 0.000 1.382 512 I CB -0.485 37.553 38.000 0.063 0.000 1.060 512 I HN 0.569 nan 8.210 nan 0.000 0.418 513 H N 1.186 120.266 119.070 0.017 0.000 2.421 513 H HA -0.058 4.498 4.556 -0.000 0.000 0.298 513 H C 1.855 177.192 175.328 0.014 0.000 1.087 513 H CA 1.495 57.551 56.048 0.014 0.000 1.330 513 H CB 0.133 29.902 29.762 0.012 0.000 1.388 513 H HN 0.304 nan 8.280 nan 0.000 0.526 514 A N 0.123 122.986 122.820 0.072 0.000 2.370 514 A HA 0.168 4.488 4.320 -0.000 0.000 0.238 514 A C 0.489 178.069 177.584 -0.007 0.000 1.289 514 A CA 0.186 52.227 52.037 0.007 0.000 0.885 514 A CB -0.360 18.673 19.000 0.054 0.000 0.961 514 A HN 0.530 nan 8.150 nan 0.000 0.499 515 K N -0.838 119.556 120.400 -0.009 0.000 3.071 515 K HA -0.188 4.132 4.320 -0.000 0.000 0.265 515 K C -0.089 176.524 176.600 0.022 0.000 1.060 515 K CA 0.968 57.254 56.287 -0.002 0.000 0.767 515 K CB -1.271 31.217 32.500 -0.021 0.000 1.241 515 K HN 0.672 nan 8.250 nan 0.000 0.486 516 R N -0.655 119.870 120.500 0.042 0.000 2.939 516 R HA 0.476 4.816 4.340 -0.000 0.000 0.254 516 R C 1.136 177.481 176.300 0.075 0.000 1.123 516 R CA -0.209 55.931 56.100 0.067 0.000 1.020 516 R CB 1.493 31.839 30.300 0.077 0.000 1.206 516 R HN 0.048 nan 8.270 nan 0.000 0.491 517 V N -2.907 117.073 119.914 0.110 0.000 3.562 517 V HA 0.313 4.433 4.120 -0.000 0.000 0.270 517 V C 0.011 176.112 176.094 0.012 0.000 1.418 517 V CA 0.049 62.380 62.300 0.050 0.000 1.033 517 V CB 0.028 31.863 31.823 0.020 0.000 0.820 517 V HN 0.544 nan 8.190 nan 0.000 0.441 518 H N 2.762 121.837 119.070 0.009 0.000 2.604 518 H HA 0.651 5.207 4.556 -0.000 0.000 0.306 518 H C 0.343 175.683 175.328 0.020 0.000 1.075 518 H CA -0.367 55.686 56.048 0.008 0.000 1.357 518 H CB 0.976 30.743 29.762 0.008 0.000 1.426 518 H HN 0.551 nan 8.280 nan 0.000 0.470 519 I N 0.791 121.422 120.570 0.103 0.000 2.638 519 I HA 0.325 4.495 4.170 -0.000 0.000 0.286 519 I C -0.163 176.024 176.117 0.118 0.000 1.088 519 I CA -0.231 61.133 61.300 0.105 0.000 1.397 519 I CB 0.756 38.823 38.000 0.112 0.000 1.414 519 I HN 0.371 nan 8.210 nan 0.000 0.566 520 M N 4.529 124.189 119.600 0.100 0.000 2.755 520 M HA 0.406 4.886 4.480 -0.000 0.000 0.298 520 M C -1.998 174.346 176.300 0.072 0.000 1.251 520 M CA -1.474 53.876 55.300 0.083 0.000 0.817 520 M CB 2.136 34.774 32.600 0.063 0.000 1.760 520 M HN 0.252 nan 8.290 nan 0.000 0.473 521 P HA -0.180 nan 4.420 nan 0.000 0.216 521 P C 0.619 177.940 177.300 0.035 0.000 1.150 521 P CA 1.462 64.590 63.100 0.046 0.000 0.837 521 P CB -0.082 31.642 31.700 0.038 0.000 0.786 522 K N -0.951 119.470 120.400 0.034 0.000 2.283 522 K HA -0.118 4.202 4.320 -0.000 0.000 0.202 522 K C 1.181 177.799 176.600 0.030 0.000 1.048 522 K CA 1.384 57.688 56.287 0.029 0.000 0.948 522 K CB -0.633 31.884 32.500 0.028 0.000 0.742 522 K HN 0.092 nan 8.250 nan 0.000 0.458 523 D N 1.685 122.109 120.400 0.039 0.000 2.103 523 D HA -0.054 4.586 4.640 -0.000 0.000 0.199 523 D C 2.092 178.403 176.300 0.018 0.000 0.978 523 D CA 1.024 55.047 54.000 0.038 0.000 0.829 523 D CB -0.107 40.729 40.800 0.059 0.000 0.981 523 D HN 0.247 nan 8.370 nan 0.000 0.464 524 I N 1.021 121.600 120.570 0.015 0.000 2.208 524 I HA -0.299 3.871 4.170 -0.000 0.000 0.245 524 I C 2.474 178.578 176.117 -0.022 0.000 1.097 524 I CA 1.181 62.467 61.300 -0.024 0.000 1.363 524 I CB -0.192 37.788 38.000 -0.033 0.000 1.051 524 I HN -0.023 nan 8.210 nan 0.000 0.413 525 Q N 0.071 119.869 119.800 -0.003 0.000 2.084 525 Q HA -0.240 4.100 4.340 -0.000 0.000 0.202 525 Q C 2.227 178.226 176.000 -0.002 0.000 0.978 525 Q CA 1.444 57.248 55.803 0.000 0.000 0.844 525 Q CB -0.218 28.525 28.738 0.008 0.000 0.898 525 Q HN 0.359 nan 8.270 nan 0.000 0.426 526 L N 0.643 121.865 121.223 -0.001 0.000 1.994 526 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 526 L C 2.159 179.019 176.870 -0.017 0.000 1.071 526 L CA 2.241 57.078 54.840 -0.006 0.000 0.745 526 L CB -0.978 41.079 42.059 -0.003 0.000 0.892 526 L HN 0.159 nan 8.230 nan 0.000 0.431 527 A N -0.420 122.385 122.820 -0.024 0.000 1.883 527 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 527 A C 2.423 179.989 177.584 -0.029 0.000 1.186 527 A CA 2.047 54.062 52.037 -0.036 0.000 0.624 527 A CB -0.600 18.369 19.000 -0.052 0.000 0.822 527 A HN 0.535 nan 8.150 nan 0.000 0.444 528 R N -1.212 119.274 120.500 -0.023 0.000 2.075 528 R HA -0.132 4.208 4.340 -0.000 0.000 0.232 528 R C 2.477 178.779 176.300 0.003 0.000 1.126 528 R CA 1.536 57.634 56.100 -0.002 0.000 0.963 528 R CB -0.304 30.001 30.300 0.009 0.000 0.858 528 R HN 0.536 nan 8.270 nan 0.000 0.435 529 R N 1.615 122.114 120.500 -0.001 0.000 2.070 529 R HA -0.076 4.264 4.340 -0.000 0.000 0.233 529 R C 1.937 178.235 176.300 -0.004 0.000 1.137 529 R CA 1.612 57.712 56.100 -0.000 0.000 0.945 529 R CB -0.656 29.644 30.300 -0.001 0.000 0.845 529 R HN 0.192 nan 8.270 nan 0.000 0.430 530 I N 0.236 120.799 120.570 -0.011 0.000 2.361 530 I HA -0.191 3.979 4.170 -0.000 0.000 0.251 530 I C 2.297 178.408 176.117 -0.010 0.000 1.133 530 I CA 1.197 62.488 61.300 -0.015 0.000 1.413 530 I CB -0.234 37.750 38.000 -0.027 0.000 1.073 530 I HN 0.202 nan 8.210 nan 0.000 0.424 531 R N 0.541 121.037 120.500 -0.006 0.000 2.235 531 R HA -0.032 4.308 4.340 -0.000 0.000 0.213 531 R C 1.568 177.874 176.300 0.010 0.000 1.059 531 R CA 0.861 56.963 56.100 0.003 0.000 0.997 531 R CB -0.056 30.251 30.300 0.011 0.000 0.884 531 R HN 0.542 nan 8.270 nan 0.000 0.462 532 G N 0.476 109.281 108.800 0.008 0.000 2.175 532 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.244 532 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.244 532 G C 0.489 175.397 174.900 0.014 0.000 0.982 532 G CA 0.286 45.391 45.100 0.009 0.000 0.641 532 G HN 0.446 nan 8.290 nan 0.000 0.527 533 E N -0.617 119.596 120.200 0.022 0.000 2.482 533 E HA 0.162 4.512 4.350 -0.000 0.000 0.196 533 E C 2.174 178.785 176.600 0.018 0.000 1.047 533 E CA 0.682 57.099 56.400 0.027 0.000 0.869 533 E CB 0.225 29.959 29.700 0.056 0.000 0.836 533 E HN 0.550 nan 8.360 nan 0.000 0.520 534 R N -1.026 119.482 120.500 0.013 0.000 2.840 534 R HA 0.327 4.667 4.340 -0.000 0.000 0.173 534 R C -0.473 175.831 176.300 0.006 0.000 0.791 534 R CA 0.790 56.896 56.100 0.009 0.000 1.069 534 R CB 1.163 31.468 30.300 0.009 0.000 1.537 534 R HN 0.038 nan 8.270 nan 0.000 0.609 535 A N 0.000 122.822 122.820 0.004 0.000 2.254 535 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 535 A CA 0.000 52.038 52.037 0.002 0.000 0.836 535 A CB 0.000 19.002 19.000 0.003 0.000 0.831 535 A HN 0.000 nan 8.150 nan 0.000 0.486