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 2qbd_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRHYEIVFMV HPDQSEQVPG MIERYTAAIT GAEGKIHRLE DWGRRQLAYP DATA SEQUENCE INKLHKAHYV LMNVEAPQEV IDELETTFRF NDAVIRSMVM RTKHAVTEAS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.336 176.300 0.061 0.000 1.140 1 M CA 0.000 55.330 55.300 0.050 0.000 0.988 1 M CB 0.000 32.617 32.600 0.029 0.000 1.302 2 R N 1.456 121.985 120.500 0.048 0.000 2.923 2 R HA 0.669 5.009 4.340 0.000 0.000 0.252 2 R C -1.074 175.144 176.300 -0.137 0.000 1.130 2 R CA -0.657 55.433 56.100 -0.016 0.000 1.043 2 R CB 1.634 31.821 30.300 -0.189 0.000 1.205 2 R HN 0.745 nan 8.270 nan 0.000 0.495 3 H N 0.164 118.954 119.070 -0.466 0.000 2.533 3 H HA 0.363 4.919 4.556 0.000 0.000 0.343 3 H C -1.188 173.744 175.328 -0.661 0.000 1.160 3 H CA -0.612 55.224 56.048 -0.353 0.000 1.218 3 H CB 1.596 31.281 29.762 -0.128 0.000 1.566 3 H HN 0.418 nan 8.280 nan 0.000 0.522 4 Y N -0.210 120.166 120.300 0.128 0.000 2.479 4 Y HA 0.068 4.618 4.550 0.000 0.000 0.338 4 Y C 0.049 175.995 175.900 0.077 0.000 1.055 4 Y CA -0.882 57.267 58.100 0.083 0.000 1.023 4 Y CB 1.884 40.375 38.460 0.051 0.000 1.287 4 Y HN 0.639 nan 8.280 nan 0.000 0.447 5 E N 3.419 123.751 120.200 0.220 0.000 2.360 5 E HA 0.275 4.625 4.350 0.000 0.000 0.253 5 E C -0.815 175.859 176.600 0.122 0.000 1.189 5 E CA -0.591 55.898 56.400 0.148 0.000 1.252 5 E CB 0.066 29.837 29.700 0.118 0.000 1.408 5 E HN 0.576 nan 8.360 nan 0.000 0.464 6 I N 1.895 122.547 120.570 0.137 0.000 2.618 6 I HA 0.124 4.294 4.170 0.000 0.000 0.284 6 I C -1.062 175.097 176.117 0.069 0.000 1.146 6 I CA 0.071 61.436 61.300 0.109 0.000 1.425 6 I CB 1.321 39.414 38.000 0.154 0.000 1.383 6 I HN 0.110 nan 8.210 nan 0.000 0.562 7 V N 9.286 129.202 119.914 0.004 0.000 2.567 7 V HA 0.623 4.744 4.120 0.000 0.000 0.298 7 V C -1.252 174.764 176.094 -0.130 0.000 1.047 7 V CA -0.494 61.733 62.300 -0.122 0.000 0.880 7 V CB 1.119 32.853 31.823 -0.148 0.000 1.009 7 V HN 0.732 nan 8.190 nan 0.000 0.429 8 F N 5.721 125.511 119.950 -0.266 0.000 2.532 8 F HA 0.872 5.399 4.527 0.000 0.000 0.321 8 F C -0.498 175.148 175.800 -0.256 0.000 1.089 8 F CA -1.216 56.565 58.000 -0.365 0.000 0.926 8 F CB 1.998 40.640 39.000 -0.596 0.000 1.168 8 F HN 0.533 nan 8.300 nan 0.000 0.459 9 M N 3.500 122.958 119.600 -0.235 0.000 2.227 9 M HA 0.814 5.294 4.480 0.000 0.000 0.335 9 M C -1.714 174.526 176.300 -0.099 0.000 1.053 9 M CA -0.899 54.185 55.300 -0.359 0.000 0.973 9 M CB 1.761 33.857 32.600 -0.841 0.000 1.623 9 M HN 0.456 nan 8.290 nan 0.000 0.434 10 V N 1.151 121.065 119.914 0.000 0.000 2.834 10 V HA 0.317 4.438 4.120 0.000 0.000 0.313 10 V C 0.445 176.585 176.094 0.077 0.000 1.060 10 V CA -0.778 61.570 62.300 0.081 0.000 0.989 10 V CB 1.435 33.315 31.823 0.096 0.000 1.041 10 V HN 0.845 nan 8.190 nan 0.000 0.459 11 H N 5.836 124.912 119.070 0.011 0.000 3.064 11 H HA 0.023 4.579 4.556 0.000 0.000 0.329 11 H C -1.546 173.801 175.328 0.031 0.000 1.020 11 H CA -0.913 55.141 56.048 0.009 0.000 1.402 11 H CB 1.651 31.418 29.762 0.008 0.000 1.379 11 H HN 0.385 nan 8.280 nan 0.000 0.594 12 P HA -0.162 nan 4.420 nan 0.000 0.215 12 P C 0.357 177.807 177.300 0.250 0.000 1.157 12 P CA 1.231 64.408 63.100 0.129 0.000 0.868 12 P CB 0.288 31.977 31.700 -0.020 0.000 0.788 13 D N -0.277 120.385 120.400 0.436 0.000 2.396 13 D HA -0.015 4.625 4.640 0.000 0.000 0.255 13 D C 1.298 177.659 176.300 0.102 0.000 1.224 13 D CA 0.587 54.716 54.000 0.216 0.000 0.894 13 D CB -0.281 40.613 40.800 0.157 0.000 0.939 13 D HN 0.261 nan 8.370 nan 0.000 0.506 14 Q N -1.070 118.810 119.800 0.132 0.000 2.073 14 Q HA 0.098 4.438 4.340 0.000 0.000 0.215 14 Q C 1.487 177.488 176.000 0.003 0.000 0.776 14 Q CA -0.017 55.811 55.803 0.041 0.000 1.008 14 Q CB 0.717 29.480 28.738 0.043 0.000 1.196 14 Q HN 0.076 nan 8.270 nan 0.000 0.458 15 S N 2.177 117.898 115.700 0.035 0.000 2.400 15 S HA -0.205 4.265 4.470 0.000 0.000 0.234 15 S C 1.693 176.258 174.600 -0.057 0.000 1.049 15 S CA 2.030 60.217 58.200 -0.022 0.000 1.039 15 S CB 0.185 63.490 63.200 0.175 0.000 0.856 15 S HN 0.510 nan 8.310 nan 0.000 0.465 16 E N 0.705 120.900 120.200 -0.009 0.000 2.265 16 E HA -0.197 4.153 4.350 0.000 0.000 0.196 16 E C 1.766 178.343 176.600 -0.038 0.000 0.996 16 E CA 1.148 57.541 56.400 -0.011 0.000 0.832 16 E CB -0.605 29.095 29.700 -0.000 0.000 0.756 16 E HN 0.718 nan 8.360 nan 0.000 0.491 17 Q N 0.649 120.417 119.800 -0.054 0.000 2.212 17 Q HA 0.010 4.350 4.340 0.000 0.000 0.199 17 Q C 2.508 178.457 176.000 -0.086 0.000 0.950 17 Q CA 0.931 56.697 55.803 -0.061 0.000 0.863 17 Q CB 0.032 28.743 28.738 -0.044 0.000 0.944 17 Q HN 0.128 nan 8.270 nan 0.000 0.465 18 V N 2.647 122.480 119.914 -0.137 0.000 2.252 18 V HA -0.292 3.828 4.120 0.000 0.000 0.255 18 V C -0.497 175.554 176.094 -0.072 0.000 1.071 18 V CA 2.605 64.809 62.300 -0.160 0.000 1.050 18 V CB -1.902 29.633 31.823 -0.480 0.000 0.654 18 V HN 0.365 nan 8.190 nan 0.000 0.448 19 P HA -0.143 nan 4.420 nan 0.000 0.215 19 P C 1.828 179.088 177.300 -0.066 0.000 1.157 19 P CA 2.303 65.385 63.100 -0.030 0.000 0.863 19 P CB -0.405 31.289 31.700 -0.011 0.000 0.787 20 G N 0.289 109.040 108.800 -0.082 0.000 2.469 20 G HA2 -0.264 3.696 3.960 0.000 0.000 0.219 20 G HA3 -0.264 3.696 3.960 0.000 0.000 0.219 20 G C 1.727 176.502 174.900 -0.208 0.000 1.150 20 G CA 1.476 46.509 45.100 -0.111 0.000 0.763 20 G HN 0.201 nan 8.290 nan 0.000 0.561 21 M N 0.063 119.498 119.600 -0.274 0.000 2.073 21 M HA -0.037 4.443 4.480 0.000 0.000 0.258 21 M C 2.612 178.407 176.300 -0.842 0.000 1.070 21 M CA 1.433 56.350 55.300 -0.638 0.000 1.103 21 M CB -0.588 31.740 32.600 -0.452 0.000 1.321 21 M HN 0.196 nan 8.290 nan 0.000 0.405 22 I N -0.073 120.307 120.570 -0.318 0.000 2.087 22 I HA -0.349 3.821 4.170 0.000 0.000 0.240 22 I C 2.616 178.678 176.117 -0.091 0.000 1.054 22 I CA 1.721 62.974 61.300 -0.078 0.000 1.311 22 I CB -0.765 37.266 38.000 0.052 0.000 1.024 22 I HN 0.433 nan 8.210 nan 0.000 0.402 23 E N 1.132 121.275 120.200 -0.096 0.000 2.070 23 E HA -0.292 4.058 4.350 0.000 0.000 0.197 23 E C 2.369 178.932 176.600 -0.062 0.000 1.004 23 E CA 1.723 58.090 56.400 -0.056 0.000 0.805 23 E CB 0.032 29.700 29.700 -0.053 0.000 0.744 23 E HN 0.376 nan 8.360 nan 0.000 0.451 24 R N -0.690 119.727 120.500 -0.138 0.000 2.070 24 R HA -0.128 4.213 4.340 0.000 0.000 0.233 24 R C 2.451 178.779 176.300 0.046 0.000 1.137 24 R CA 1.962 58.013 56.100 -0.082 0.000 0.945 24 R CB -0.494 29.721 30.300 -0.141 0.000 0.845 24 R HN 0.399 nan 8.270 nan 0.000 0.430 25 Y N 0.271 120.523 120.300 -0.079 0.000 2.097 25 Y HA -0.295 4.255 4.550 0.000 0.000 0.282 25 Y C 2.909 178.782 175.900 -0.046 0.000 1.152 25 Y CA 1.058 59.098 58.100 -0.100 0.000 1.136 25 Y CB -0.722 37.677 38.460 -0.102 0.000 0.975 25 Y HN 0.325 nan 8.280 nan 0.000 0.498 26 T N -1.279 113.368 114.554 0.155 0.000 2.652 26 T HA -0.264 4.086 4.350 0.000 0.000 0.267 26 T C 2.052 176.781 174.700 0.048 0.000 1.039 26 T CA 1.216 63.369 62.100 0.089 0.000 1.153 26 T CB -0.886 68.024 68.868 0.070 0.000 0.863 26 T HN 0.356 nan 8.240 nan 0.000 0.428 27 A N 2.353 125.193 122.820 0.034 0.000 1.892 27 A HA 0.166 4.487 4.320 0.000 0.000 0.218 27 A C 2.914 180.505 177.584 0.013 0.000 1.188 27 A CA 2.563 54.610 52.037 0.016 0.000 0.631 27 A CB -1.588 17.415 19.000 0.005 0.000 0.822 27 A HN 0.896 nan 8.150 nan 0.000 0.447 28 A N -0.123 122.707 122.820 0.017 0.000 1.917 28 A HA -0.137 4.183 4.320 0.000 0.000 0.219 28 A C 2.137 179.717 177.584 -0.007 0.000 1.182 28 A CA 1.698 53.735 52.037 0.000 0.000 0.633 28 A CB -0.661 18.334 19.000 -0.007 0.000 0.819 28 A HN 0.550 nan 8.150 nan 0.000 0.448 29 I N -0.635 119.936 120.570 0.000 0.000 2.072 29 I HA -0.226 3.945 4.170 0.000 0.000 0.235 29 I C 2.623 178.735 176.117 -0.008 0.000 1.058 29 I CA 1.875 63.171 61.300 -0.008 0.000 1.320 29 I CB -1.122 36.877 38.000 -0.001 0.000 1.047 29 I HN 0.262 nan 8.210 nan 0.000 0.397 30 T N 0.787 115.340 114.554 -0.001 0.000 2.737 30 T HA -0.167 4.183 4.350 0.000 0.000 0.269 30 T C 1.948 176.648 174.700 0.000 0.000 1.040 30 T CA 1.400 63.500 62.100 -0.000 0.000 1.142 30 T CB -0.993 67.880 68.868 0.008 0.000 0.861 30 T HN 0.632 nan 8.240 nan 0.000 0.456 31 G N 1.351 110.151 108.800 0.000 0.000 2.469 31 G HA2 -0.033 3.927 3.960 0.000 0.000 0.220 31 G HA3 -0.033 3.927 3.960 0.000 0.000 0.220 31 G C 0.965 175.863 174.900 -0.003 0.000 1.136 31 G CA 0.702 45.801 45.100 -0.001 0.000 0.759 31 G HN 0.701 nan 8.290 nan 0.000 0.562 32 A N 0.284 123.101 122.820 -0.005 0.000 3.257 32 A HA 0.533 4.853 4.320 0.000 0.000 0.308 32 A C 0.565 178.148 177.584 -0.003 0.000 1.175 32 A CA 0.043 52.077 52.037 -0.004 0.000 1.018 32 A CB -0.056 18.939 19.000 -0.007 0.000 1.088 32 A HN 0.249 nan 8.150 nan 0.000 0.567 33 E N -0.976 119.224 120.200 -0.001 0.000 2.586 33 E HA -0.199 4.151 4.350 0.000 0.000 0.259 33 E C 0.718 177.312 176.600 -0.008 0.000 1.107 33 E CA 0.979 57.380 56.400 0.001 0.000 0.754 33 E CB -2.252 27.451 29.700 0.005 0.000 1.335 33 E HN 0.931 nan 8.360 nan 0.000 0.411 34 G N 0.533 109.324 108.800 -0.014 0.000 2.590 34 G HA2 0.252 4.212 3.960 0.000 0.000 0.276 34 G HA3 0.252 4.212 3.960 0.000 0.000 0.276 34 G C 0.122 174.989 174.900 -0.054 0.000 1.337 34 G CA 0.268 45.347 45.100 -0.035 0.000 1.030 34 G HN 0.092 nan 8.290 nan 0.000 0.534 35 K N -0.341 119.989 120.400 -0.115 0.000 2.709 35 K HA 0.107 4.428 4.320 0.000 0.000 0.288 35 K C -0.553 175.809 176.600 -0.397 0.000 1.362 35 K CA -0.419 55.769 56.287 -0.164 0.000 1.002 35 K CB 0.265 32.692 32.500 -0.123 0.000 1.407 35 K HN 0.414 nan 8.250 nan 0.000 0.526 36 I N 3.078 123.547 120.570 -0.168 0.000 2.618 36 I HA -0.001 4.169 4.170 0.000 0.000 0.284 36 I C 0.931 177.050 176.117 0.004 0.000 1.146 36 I CA 0.472 61.700 61.300 -0.119 0.000 1.425 36 I CB 0.558 38.563 38.000 0.009 0.000 1.383 36 I HN 0.642 nan 8.210 nan 0.000 0.562 37 H N 4.804 123.902 119.070 0.046 0.000 3.058 37 H HA 0.368 4.924 4.556 0.000 0.000 0.266 37 H C 0.005 175.371 175.328 0.064 0.000 1.135 37 H CA -0.418 55.662 56.048 0.053 0.000 1.174 37 H CB 0.855 30.654 29.762 0.061 0.000 1.581 37 H HN 0.473 nan 8.280 nan 0.000 0.553 38 R N 1.463 122.061 120.500 0.163 0.000 2.868 38 R HA 0.151 4.491 4.340 0.000 0.000 0.262 38 R C -2.431 173.925 176.300 0.093 0.000 1.163 38 R CA -0.513 55.662 56.100 0.126 0.000 1.105 38 R CB 1.039 31.418 30.300 0.132 0.000 1.270 38 R HN 0.019 nan 8.270 nan 0.000 0.437 39 L N 4.561 125.834 121.223 0.083 0.000 2.462 39 L HA 0.454 4.794 4.340 0.000 0.000 0.255 39 L C -0.879 176.024 176.870 0.055 0.000 1.076 39 L CA -0.060 54.818 54.840 0.063 0.000 0.920 39 L CB 1.376 43.478 42.059 0.071 0.000 1.214 39 L HN 0.774 nan 8.230 nan 0.000 0.472 40 E N 1.592 121.806 120.200 0.024 0.000 2.175 40 E HA 0.207 4.557 4.350 0.000 0.000 0.278 40 E C -0.815 175.755 176.600 -0.051 0.000 0.969 40 E CA -0.504 55.937 56.400 0.068 0.000 0.796 40 E CB 2.188 32.031 29.700 0.237 0.000 1.104 40 E HN 0.214 nan 8.360 nan 0.000 0.395 41 D N 3.513 123.965 120.400 0.087 0.000 2.477 41 D HA 0.081 4.721 4.640 0.000 0.000 0.239 41 D C -0.150 176.285 176.300 0.225 0.000 1.102 41 D CA -0.551 53.497 54.000 0.079 0.000 0.901 41 D CB 0.210 41.075 40.800 0.108 0.000 1.026 41 D HN 0.489 nan 8.370 nan 0.000 0.515 42 W N 3.255 124.545 121.300 -0.016 0.000 2.699 42 W HA 0.188 4.848 4.660 0.000 0.000 0.249 42 W C 1.640 178.074 176.519 -0.140 0.000 1.280 42 W CA 0.288 57.599 57.345 -0.057 0.000 1.345 42 W CB -1.140 28.291 29.460 -0.047 0.000 1.128 42 W HN 0.551 nan 8.180 nan 0.000 0.642 43 G N 0.751 109.509 108.800 -0.069 0.000 2.578 43 G HA2 -0.362 3.598 3.960 0.000 0.000 0.275 43 G HA3 -0.362 3.598 3.960 0.000 0.000 0.275 43 G C 0.205 174.698 174.900 -0.678 0.000 1.271 43 G CA -0.007 44.663 45.100 -0.717 0.000 0.941 43 G HN 0.200 nan 8.290 nan 0.000 0.564 44 R N 0.426 120.619 120.500 -0.512 0.000 2.623 44 R HA 0.439 4.779 4.340 0.000 0.000 0.271 44 R C 0.730 177.015 176.300 -0.025 0.000 1.043 44 R CA 0.613 56.617 56.100 -0.160 0.000 1.083 44 R CB 0.250 30.517 30.300 -0.055 0.000 0.974 44 R HN 0.701 nan 8.270 nan 0.000 0.436 45 R N 2.366 122.909 120.500 0.072 0.000 2.594 45 R HA 0.042 4.382 4.340 0.000 0.000 0.265 45 R C -1.492 174.866 176.300 0.097 0.000 1.070 45 R CA -0.790 55.358 56.100 0.079 0.000 0.909 45 R CB 1.484 31.847 30.300 0.105 0.000 1.243 45 R HN 0.606 nan 8.270 nan 0.000 0.455 46 Q N 2.986 122.810 119.800 0.039 0.000 2.395 46 Q HA 0.215 4.555 4.340 0.000 0.000 0.271 46 Q C -1.140 174.890 176.000 0.050 0.000 1.026 46 Q CA 0.409 56.239 55.803 0.045 0.000 0.900 46 Q CB 0.739 29.487 28.738 0.017 0.000 1.266 46 Q HN 0.526 nan 8.270 nan 0.000 0.430 47 L N 3.099 124.354 121.223 0.053 0.000 2.334 47 L HA 0.532 4.872 4.340 0.000 0.000 0.275 47 L C 0.919 177.766 176.870 -0.038 0.000 1.036 47 L CA -0.338 54.499 54.840 -0.005 0.000 0.807 47 L CB 1.420 43.441 42.059 -0.062 0.000 1.231 47 L HN 0.945 nan 8.230 nan 0.000 0.438 48 A N 2.579 125.347 122.820 -0.086 0.000 1.933 48 A HA -0.077 4.243 4.320 0.000 0.000 0.218 48 A C 0.333 177.981 177.584 0.107 0.000 1.175 48 A CA 1.433 53.482 52.037 0.019 0.000 0.628 48 A CB -0.345 18.716 19.000 0.102 0.000 0.814 48 A HN 0.694 nan 8.150 nan 0.000 0.444 49 Y N -3.928 116.410 120.300 0.064 0.000 2.562 49 Y HA 0.637 5.188 4.550 0.000 0.000 0.345 49 Y C -3.038 172.919 175.900 0.095 0.000 1.045 49 Y CA -3.364 54.772 58.100 0.060 0.000 1.028 49 Y CB 0.841 39.328 38.460 0.046 0.000 1.297 49 Y HN -0.124 nan 8.280 nan 0.000 0.463 50 P HA 0.081 nan 4.420 nan 0.000 0.252 50 P C -0.128 177.299 177.300 0.211 0.000 1.694 50 P CA 0.386 63.628 63.100 0.237 0.000 1.163 50 P CB -0.042 31.844 31.700 0.311 0.000 1.934 51 I N 2.516 123.160 120.570 0.122 0.000 2.725 51 I HA -0.087 4.084 4.170 0.000 0.000 0.296 51 I C 0.361 176.533 176.117 0.092 0.000 1.155 51 I CA 0.490 61.896 61.300 0.176 0.000 1.450 51 I CB -1.270 36.755 38.000 0.042 0.000 1.478 51 I HN 0.294 nan 8.210 nan 0.000 0.642 52 N N 6.377 125.143 118.700 0.110 0.000 2.610 52 N HA -0.241 4.499 4.740 0.000 0.000 0.271 52 N C -0.830 174.703 175.510 0.038 0.000 1.146 52 N CA 1.125 54.216 53.050 0.069 0.000 0.711 52 N CB -0.345 38.178 38.487 0.061 0.000 0.883 52 N HN 0.717 nan 8.380 nan 0.000 0.548 53 K N -0.281 120.144 120.400 0.040 0.000 2.672 53 K HA -0.174 4.146 4.320 0.000 0.000 0.595 53 K C -0.166 176.375 176.600 -0.099 0.000 2.575 53 K CA 0.566 56.849 56.287 -0.006 0.000 1.990 53 K CB -0.483 32.019 32.500 0.004 0.000 2.751 53 K HN 0.894 nan 8.250 nan 0.000 0.150 54 L N 1.754 122.828 121.223 -0.248 0.000 0.809 54 L HA -0.206 4.134 4.340 0.000 0.000 0.364 54 L C 0.899 177.546 176.870 -0.372 0.000 1.004 54 L CA 1.221 55.798 54.840 -0.438 0.000 1.222 54 L CB -0.337 41.529 42.059 -0.321 0.000 0.271 54 L HN 0.959 nan 8.230 nan 0.000 0.176 55 H N 2.571 121.618 119.070 -0.038 0.000 2.472 55 H HA 0.442 4.998 4.556 0.000 0.000 0.287 55 H C -0.121 175.188 175.328 -0.032 0.000 1.112 55 H CA -0.416 55.611 56.048 -0.036 0.000 1.021 55 H CB 0.425 30.179 29.762 -0.013 0.000 1.635 55 H HN 0.283 nan 8.280 nan 0.000 0.559 56 K N 1.109 121.489 120.400 -0.035 0.000 2.615 56 K HA 0.634 4.954 4.320 0.000 0.000 0.249 56 K C -0.758 175.819 176.600 -0.038 0.000 0.977 56 K CA -0.251 56.034 56.287 -0.003 0.000 0.833 56 K CB 2.734 35.230 32.500 -0.006 0.000 1.208 56 K HN 0.294 nan 8.250 nan 0.000 0.443 57 A N 1.575 124.414 122.820 0.032 0.000 2.468 57 A HA 0.653 4.973 4.320 0.000 0.000 0.277 57 A C -1.201 176.424 177.584 0.068 0.000 1.203 57 A CA -0.488 51.525 52.037 -0.039 0.000 0.932 57 A CB 0.763 19.614 19.000 -0.249 0.000 1.438 57 A HN 0.818 nan 8.150 nan 0.000 0.468 58 H N -0.584 118.418 119.070 -0.113 0.000 2.761 58 H HA 0.501 5.057 4.556 0.000 0.000 0.263 58 H C -1.636 173.620 175.328 -0.119 0.000 1.292 58 H CA -0.353 55.689 56.048 -0.010 0.000 1.540 58 H CB -0.005 29.755 29.762 -0.003 0.000 1.569 58 H HN 0.536 nan 8.280 nan 0.000 0.510 59 Y N 2.149 122.461 120.300 0.020 0.000 2.379 59 Y HA 0.363 4.914 4.550 0.000 0.000 0.337 59 Y C 0.180 175.844 175.900 -0.393 0.000 1.238 59 Y CA -0.305 57.694 58.100 -0.169 0.000 1.405 59 Y CB 0.865 39.305 38.460 -0.034 0.000 1.310 59 Y HN 0.188 nan 8.280 nan 0.000 0.569 60 V N 3.575 123.121 119.914 -0.612 0.000 2.932 60 V HA 0.281 4.401 4.120 0.000 0.000 0.307 60 V C -0.774 174.852 176.094 -0.780 0.000 1.147 60 V CA -1.031 60.817 62.300 -0.753 0.000 0.951 60 V CB 2.246 33.514 31.823 -0.925 0.000 1.031 60 V HN 0.532 nan 8.190 nan 0.000 0.426 61 L N 2.012 122.877 121.223 -0.597 0.000 2.440 61 L HA 0.639 4.980 4.340 0.000 0.000 0.262 61 L C 0.272 177.084 176.870 -0.097 0.000 1.072 61 L CA 0.022 54.651 54.840 -0.352 0.000 0.798 61 L CB 1.893 43.802 42.059 -0.251 0.000 1.307 61 L HN 0.913 nan 8.230 nan 0.000 0.475 62 M N 0.147 119.751 119.600 0.007 0.000 1.596 62 M HA 0.215 4.695 4.480 0.000 0.000 0.175 62 M C 0.202 176.556 176.300 0.091 0.000 1.277 62 M CA 0.304 55.660 55.300 0.093 0.000 0.790 62 M CB -0.237 32.464 32.600 0.167 0.000 1.619 62 M HN 0.578 nan 8.290 nan 0.000 0.610 63 N N 0.422 119.183 118.700 0.103 0.000 2.708 63 N HA -0.124 4.616 4.740 0.000 0.000 0.251 63 N C -1.187 174.370 175.510 0.078 0.000 1.017 63 N CA 0.551 53.674 53.050 0.121 0.000 0.742 63 N CB -0.711 37.859 38.487 0.139 0.000 0.943 63 N HN 0.194 nan 8.380 nan 0.000 0.539 64 V N 0.221 120.165 119.914 0.049 0.000 2.607 64 V HA 0.163 4.284 4.120 0.000 0.000 0.289 64 V C 0.720 176.745 176.094 -0.116 0.000 1.053 64 V CA -0.397 61.856 62.300 -0.078 0.000 0.996 64 V CB 1.786 33.598 31.823 -0.018 0.000 0.995 64 V HN 0.179 nan 8.190 nan 0.000 0.476 65 E N 3.486 123.454 120.200 -0.386 0.000 2.073 65 E HA 0.637 4.987 4.350 0.000 0.000 0.269 65 E C -0.671 175.781 176.600 -0.246 0.000 0.917 65 E CA -0.239 55.875 56.400 -0.476 0.000 0.757 65 E CB 1.218 30.343 29.700 -0.960 0.000 1.111 65 E HN 0.844 nan 8.360 nan 0.000 0.410 66 A N 5.223 128.013 122.820 -0.049 0.000 2.602 66 A HA 0.629 4.949 4.320 0.000 0.000 0.290 66 A C -2.817 174.836 177.584 0.115 0.000 1.114 66 A CA -1.333 50.713 52.037 0.015 0.000 0.683 66 A CB 1.758 20.767 19.000 0.015 0.000 1.281 66 A HN 0.495 nan 8.150 nan 0.000 0.416 67 P HA 0.059 nan 4.420 nan 0.000 0.271 67 P C 0.433 177.805 177.300 0.119 0.000 1.220 67 P CA 0.229 63.387 63.100 0.096 0.000 0.768 67 P CB 0.842 32.570 31.700 0.046 0.000 0.848 68 Q N 2.365 122.269 119.800 0.173 0.000 2.268 68 Q HA -0.298 4.042 4.340 0.000 0.000 0.213 68 Q C 1.674 177.665 176.000 -0.015 0.000 0.995 68 Q CA 1.571 57.437 55.803 0.104 0.000 0.901 68 Q CB -0.563 28.256 28.738 0.135 0.000 0.921 68 Q HN 0.463 nan 8.270 nan 0.000 0.421 69 E N 1.304 121.505 120.200 0.002 0.000 2.021 69 E HA -0.235 4.115 4.350 0.000 0.000 0.200 69 E C 2.145 178.712 176.600 -0.056 0.000 1.015 69 E CA 2.500 58.885 56.400 -0.024 0.000 0.824 69 E CB -0.201 29.492 29.700 -0.010 0.000 0.762 69 E HN 0.464 nan 8.360 nan 0.000 0.454 70 V N 0.524 120.408 119.914 -0.051 0.000 2.307 70 V HA -0.245 3.875 4.120 0.000 0.000 0.245 70 V C 2.804 178.819 176.094 -0.131 0.000 1.045 70 V CA 2.052 64.306 62.300 -0.077 0.000 1.024 70 V CB -1.421 30.370 31.823 -0.053 0.000 0.651 70 V HN 0.378 nan 8.190 nan 0.000 0.449 71 I N 1.025 121.506 120.570 -0.148 0.000 2.423 71 I HA -0.194 3.977 4.170 0.000 0.000 0.254 71 I C 2.039 178.001 176.117 -0.259 0.000 1.151 71 I CA 2.443 63.596 61.300 -0.244 0.000 1.421 71 I CB -1.176 36.553 38.000 -0.452 0.000 1.079 71 I HN 0.430 nan 8.210 nan 0.000 0.431 72 D N 0.915 121.189 120.400 -0.209 0.000 2.123 72 D HA -0.172 4.469 4.640 0.000 0.000 0.200 72 D C 2.058 178.261 176.300 -0.162 0.000 0.976 72 D CA 1.280 55.178 54.000 -0.170 0.000 0.831 72 D CB -0.056 40.673 40.800 -0.117 0.000 0.974 72 D HN 0.505 nan 8.370 nan 0.000 0.469 73 E N -0.157 119.951 120.200 -0.153 0.000 2.058 73 E HA -0.197 4.154 4.350 0.000 0.000 0.194 73 E C 2.176 178.630 176.600 -0.244 0.000 0.997 73 E CA 0.768 57.076 56.400 -0.154 0.000 0.801 73 E CB -0.283 29.341 29.700 -0.125 0.000 0.746 73 E HN 0.297 nan 8.360 nan 0.000 0.450 74 L N 1.886 122.917 121.223 -0.321 0.000 2.042 74 L HA -0.200 4.141 4.340 0.000 0.000 0.210 74 L C 1.962 178.433 176.870 -0.664 0.000 1.076 74 L CA 1.833 56.327 54.840 -0.578 0.000 0.749 74 L CB -0.366 41.355 42.059 -0.563 0.000 0.893 74 L HN 0.052 nan 8.230 nan 0.000 0.432 75 E N -0.824 119.197 120.200 -0.298 0.000 2.097 75 E HA -0.265 4.086 4.350 0.000 0.000 0.196 75 E C 2.048 178.570 176.600 -0.130 0.000 1.000 75 E CA 2.016 58.383 56.400 -0.055 0.000 0.804 75 E CB -0.313 29.346 29.700 -0.069 0.000 0.740 75 E HN 0.807 nan 8.360 nan 0.000 0.454 76 T N -0.780 113.634 114.554 -0.234 0.000 2.737 76 T HA -0.204 4.146 4.350 0.000 0.000 0.265 76 T C 2.262 176.741 174.700 -0.369 0.000 1.038 76 T CA 2.073 63.994 62.100 -0.298 0.000 1.144 76 T CB -1.046 67.695 68.868 -0.213 0.000 0.866 76 T HN 0.284 nan 8.240 nan 0.000 0.434 77 T N 0.136 114.488 114.554 -0.337 0.000 2.699 77 T HA -0.164 4.186 4.350 0.000 0.000 0.268 77 T C 1.722 176.271 174.700 -0.251 0.000 1.036 77 T CA 1.410 63.344 62.100 -0.277 0.000 1.147 77 T CB -1.406 67.220 68.868 -0.404 0.000 0.862 77 T HN 0.489 nan 8.240 nan 0.000 0.446 78 F N 1.752 121.546 119.950 -0.260 0.000 2.192 78 F HA -0.066 4.461 4.527 0.000 0.000 0.301 78 F C 2.966 178.662 175.800 -0.173 0.000 1.079 78 F CA 0.731 58.598 58.000 -0.222 0.000 1.303 78 F CB -0.158 38.691 39.000 -0.253 0.000 1.024 78 F HN 0.043 nan 8.300 nan 0.000 0.494 79 R N -0.489 119.945 120.500 -0.110 0.000 2.153 79 R HA -0.030 4.311 4.340 0.000 0.000 0.218 79 R C 0.683 176.894 176.300 -0.149 0.000 1.072 79 R CA 0.730 56.693 56.100 -0.227 0.000 0.990 79 R CB -0.777 29.233 30.300 -0.484 0.000 0.889 79 R HN 0.207 nan 8.270 nan 0.000 0.452 80 F N 0.878 120.827 119.950 -0.002 0.000 2.986 80 F HA 0.292 4.820 4.527 0.000 0.000 0.297 80 F C 0.448 176.244 175.800 -0.006 0.000 1.210 80 F CA -1.180 56.813 58.000 -0.012 0.000 1.346 80 F CB -0.394 38.587 39.000 -0.032 0.000 1.007 80 F HN -0.148 nan 8.300 nan 0.000 0.512 81 N N 1.040 119.836 118.700 0.161 0.000 2.722 81 N HA 0.022 4.762 4.740 0.000 0.000 0.242 81 N C 0.553 176.124 175.510 0.101 0.000 1.398 81 N CA -0.005 53.114 53.050 0.116 0.000 0.755 81 N CB 0.449 39.003 38.487 0.113 0.000 1.268 81 N HN 0.100 nan 8.380 nan 0.000 0.522 82 D N 0.998 121.449 120.400 0.085 0.000 2.286 82 D HA -0.271 4.369 4.640 0.000 0.000 0.195 82 D C 1.574 177.912 176.300 0.063 0.000 1.012 82 D CA 1.483 55.522 54.000 0.065 0.000 0.901 82 D CB -0.114 40.708 40.800 0.037 0.000 0.903 82 D HN 0.565 nan 8.370 nan 0.000 0.451 83 A N 0.972 123.827 122.820 0.060 0.000 1.883 83 A HA -0.084 4.236 4.320 0.000 0.000 0.217 83 A C 1.544 179.202 177.584 0.123 0.000 1.186 83 A CA 1.013 53.091 52.037 0.069 0.000 0.624 83 A CB -0.527 18.505 19.000 0.053 0.000 0.822 83 A HN 0.231 nan 8.150 nan 0.000 0.444 84 V N 0.384 120.381 119.914 0.139 0.000 2.583 84 V HA 0.420 4.540 4.120 0.000 0.000 0.287 84 V C 0.441 176.592 176.094 0.095 0.000 1.051 84 V CA -0.365 62.030 62.300 0.157 0.000 1.010 84 V CB 0.748 32.721 31.823 0.250 0.000 0.988 84 V HN 0.414 nan 8.190 nan 0.000 0.478 85 I N 5.004 125.600 120.570 0.044 0.000 5.919 85 I HA 0.451 4.621 4.170 0.000 0.000 0.200 85 I C 0.923 177.013 176.117 -0.046 0.000 0.707 85 I CA -1.070 60.232 61.300 0.004 0.000 2.435 85 I CB -0.135 37.854 38.000 -0.019 0.000 1.363 85 I HN 0.424 nan 8.210 nan 0.000 0.496 86 R N 1.818 122.275 120.500 -0.071 0.000 2.758 86 R HA 0.120 4.460 4.340 0.000 0.000 0.263 86 R C -0.301 175.906 176.300 -0.154 0.000 1.010 86 R CA 0.547 56.596 56.100 -0.085 0.000 1.114 86 R CB 0.262 30.522 30.300 -0.066 0.000 0.985 86 R HN 0.674 nan 8.270 nan 0.000 0.439 87 S N 2.274 117.873 115.700 -0.168 0.000 2.605 87 S HA 0.392 4.862 4.470 0.000 0.000 0.279 87 S C -0.946 173.549 174.600 -0.174 0.000 1.166 87 S CA -0.958 57.073 58.200 -0.281 0.000 0.975 87 S CB 1.198 64.040 63.200 -0.597 0.000 1.111 87 S HN 0.593 nan 8.310 nan 0.000 0.465 88 M N 4.542 124.069 119.600 -0.121 0.000 2.662 88 M HA 0.871 5.352 4.480 0.000 0.000 0.310 88 M C -1.831 174.453 176.300 -0.027 0.000 1.204 88 M CA -0.736 54.535 55.300 -0.047 0.000 0.891 88 M CB 2.099 34.700 32.600 0.002 0.000 1.732 88 M HN 0.915 nan 8.290 nan 0.000 0.467 89 V N 4.883 124.804 119.914 0.012 0.000 2.697 89 V HA 0.457 4.577 4.120 0.000 0.000 0.296 89 V C -1.535 174.627 176.094 0.113 0.000 1.140 89 V CA -0.390 61.944 62.300 0.057 0.000 0.921 89 V CB 1.978 33.806 31.823 0.008 0.000 1.036 89 V HN 1.082 nan 8.190 nan 0.000 0.438 90 M N 5.246 124.939 119.600 0.155 0.000 2.705 90 M HA 0.704 5.184 4.480 0.000 0.000 0.272 90 M C 0.339 176.785 176.300 0.244 0.000 1.172 90 M CA -0.419 54.977 55.300 0.159 0.000 0.901 90 M CB 1.320 33.980 32.600 0.101 0.000 1.516 90 M HN 0.823 nan 8.290 nan 0.000 0.530 91 R N -1.295 119.277 120.500 0.120 0.000 2.524 91 R HA 0.570 4.910 4.340 0.000 0.000 0.236 91 R C 0.468 176.703 176.300 -0.108 0.000 1.240 91 R CA -0.590 55.489 56.100 -0.036 0.000 1.111 91 R CB -0.607 29.660 30.300 -0.054 0.000 1.436 91 R HN 0.609 nan 8.270 nan 0.000 0.573 92 T N 0.309 114.730 114.554 -0.221 0.000 2.275 92 T HA -0.258 4.093 4.350 0.000 0.000 0.215 92 T C 0.533 175.143 174.700 -0.150 0.000 1.557 92 T CA 1.951 63.936 62.100 -0.192 0.000 1.287 92 T CB -0.507 68.144 68.868 -0.363 0.000 0.868 92 T HN 0.771 nan 8.240 nan 0.000 0.385 93 K N 0.134 120.398 120.400 -0.226 0.000 3.379 93 K HA -0.192 4.128 4.320 0.000 0.000 0.300 93 K C -0.821 175.720 176.600 -0.099 0.000 1.302 93 K CA 0.841 57.030 56.287 -0.163 0.000 0.877 93 K CB -2.045 30.425 32.500 -0.051 0.000 1.343 93 K HN 0.857 nan 8.250 nan 0.000 0.488 94 H N -2.301 116.640 119.070 -0.215 0.000 4.006 94 H HA -0.064 4.492 4.556 0.000 0.000 0.327 94 H C 0.056 175.352 175.328 -0.053 0.000 0.849 94 H CA 0.068 55.998 56.048 -0.196 0.000 0.958 94 H CB -0.603 29.100 29.762 -0.098 0.000 1.340 94 H HN 0.544 nan 8.280 nan 0.000 0.342 95 A N 3.332 126.272 122.820 0.200 0.000 2.591 95 A HA 0.145 4.465 4.320 0.000 0.000 0.265 95 A C 0.609 178.321 177.584 0.213 0.000 0.946 95 A CA 0.903 53.190 52.037 0.417 0.000 0.928 95 A CB 0.039 19.344 19.000 0.510 0.000 0.816 95 A HN 0.431 nan 8.150 nan 0.000 0.466 96 V N 3.077 123.118 119.914 0.210 0.000 2.713 96 V HA 0.790 4.910 4.120 0.000 0.000 0.307 96 V C 0.451 176.630 176.094 0.141 0.000 1.052 96 V CA -0.291 62.093 62.300 0.140 0.000 0.967 96 V CB 1.888 33.788 31.823 0.128 0.000 1.019 96 V HN 0.972 nan 8.190 nan 0.000 0.459 97 T N 4.013 118.625 114.554 0.097 0.000 3.395 97 T HA 0.533 4.883 4.350 0.000 0.000 0.330 97 T C -0.795 173.948 174.700 0.072 0.000 1.076 97 T CA -0.276 61.879 62.100 0.091 0.000 1.070 97 T CB 1.304 70.207 68.868 0.057 0.000 1.119 97 T HN 1.196 nan 8.240 nan 0.000 0.462 98 E N 2.900 123.150 120.200 0.083 0.000 8.509 98 E HA 0.082 4.432 4.350 0.000 0.000 0.546 98 E C -0.021 176.624 176.600 0.075 0.000 1.431 98 E CA 0.987 57.430 56.400 0.072 0.000 2.652 98 E CB -1.156 28.573 29.700 0.048 0.000 0.972 98 E HN 2.237 nan 8.360 nan 0.000 0.264 99 A N 0.052 122.907 122.820 0.059 0.000 5.691 99 A HA 0.050 4.370 4.320 0.000 0.000 0.271 99 A C 0.822 178.447 177.584 0.068 0.000 2.133 99 A CA 3.004 55.069 52.037 0.046 0.000 0.713 99 A CB -2.437 16.586 19.000 0.039 0.000 1.115 99 A HN 2.638 nan 8.150 nan 0.000 0.356 100 S N 0.000 115.733 115.700 0.055 0.000 2.498 100 S HA 0.000 4.470 4.470 0.000 0.000 0.327 100 S CA 0.000 58.243 58.200 0.071 0.000 1.107 100 S CB 0.000 63.350 63.200 0.250 0.000 0.593 100 S HN 0.000 nan 8.310 nan 0.000 0.517