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 1yce_1_e DATA FIRST_RESID 1 DATA SEQUENCE MDMLFAKTVV LAASAVGAGT AMIAGIGPGV GQGYAAGKAV ESVARQPEAK DATA SEQUENCE GDIISTMVLG QAVAESTGIY SLVIALILLY ANPFVGLLG 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 0.000 176.276 176.300 -0.040 0.000 1.140 1 M CA 0.000 55.226 55.300 -0.124 0.000 0.988 1 M CB 0.000 32.504 32.600 -0.160 0.000 1.302 2 D N 0.894 121.297 120.400 0.004 0.000 2.358 2 D HA 0.289 4.929 4.640 -0.000 0.000 0.244 2 D C 0.673 177.020 176.300 0.078 0.000 1.163 2 D CA -0.541 53.490 54.000 0.051 0.000 0.945 2 D CB 0.837 41.683 40.800 0.077 0.000 1.152 2 D HN 0.620 nan 8.370 nan 0.000 0.451 3 M N 1.248 120.886 119.600 0.064 0.000 2.200 3 M HA 0.048 4.528 4.480 -0.000 0.000 0.265 3 M C 1.417 177.768 176.300 0.084 0.000 1.066 3 M CA 1.069 56.407 55.300 0.063 0.000 1.127 3 M CB -0.684 31.942 32.600 0.043 0.000 1.379 3 M HN 0.596 nan 8.290 nan 0.000 0.420 4 L N -0.441 120.833 121.223 0.085 0.000 2.083 4 L HA -0.120 4.219 4.340 -0.000 0.000 0.209 4 L C 2.128 179.058 176.870 0.100 0.000 1.083 4 L CA 1.847 56.730 54.840 0.071 0.000 0.752 4 L CB -1.049 41.036 42.059 0.044 0.000 0.899 4 L HN 0.438 nan 8.230 nan 0.000 0.433 5 F N -0.409 119.540 119.950 -0.002 0.000 2.134 5 F HA -0.229 4.298 4.527 -0.000 0.000 0.299 5 F C 2.309 178.105 175.800 -0.007 0.000 1.097 5 F CA 1.382 59.379 58.000 -0.005 0.000 1.264 5 F CB -0.170 38.826 39.000 -0.006 0.000 1.001 5 F HN 0.190 nan 8.300 nan 0.000 0.479 6 A N 0.641 123.635 122.820 0.290 0.000 1.851 6 A HA -0.248 4.072 4.320 -0.000 0.000 0.216 6 A C 2.156 179.809 177.584 0.114 0.000 1.195 6 A CA 2.105 54.239 52.037 0.161 0.000 0.622 6 A CB -0.829 18.221 19.000 0.083 0.000 0.831 6 A HN 0.414 nan 8.150 nan 0.000 0.444 7 K N -0.924 119.528 120.400 0.086 0.000 2.044 7 K HA -0.159 4.161 4.320 -0.000 0.000 0.210 7 K C 2.110 178.735 176.600 0.042 0.000 1.049 7 K CA 1.867 58.189 56.287 0.059 0.000 0.927 7 K CB -0.775 31.752 32.500 0.045 0.000 0.713 7 K HN 0.485 nan 8.250 nan 0.000 0.443 8 T N 1.148 115.718 114.554 0.026 0.000 2.685 8 T HA -0.162 4.188 4.350 -0.000 0.000 0.268 8 T C 1.951 176.646 174.700 -0.008 0.000 1.034 8 T CA 1.815 63.900 62.100 -0.026 0.000 1.149 8 T CB -0.274 68.519 68.868 -0.124 0.000 0.860 8 T HN 0.273 nan 8.240 nan 0.000 0.449 9 V N 0.200 120.140 119.914 0.043 0.000 2.725 9 V HA 0.046 4.166 4.120 -0.000 0.000 0.247 9 V C 2.269 178.371 176.094 0.012 0.000 1.058 9 V CA 0.877 63.202 62.300 0.042 0.000 1.080 9 V CB -0.482 31.406 31.823 0.109 0.000 0.713 9 V HN 0.320 nan 8.190 nan 0.000 0.465 10 V N 0.697 120.620 119.914 0.015 0.000 2.295 10 V HA -0.216 3.904 4.120 -0.000 0.000 0.246 10 V C 2.588 178.705 176.094 0.038 0.000 1.049 10 V CA 2.707 65.004 62.300 -0.006 0.000 1.024 10 V CB -0.478 31.355 31.823 0.018 0.000 0.648 10 V HN 0.549 nan 8.190 nan 0.000 0.447 11 L N -0.325 120.923 121.223 0.041 0.000 2.109 11 L HA -0.067 4.273 4.340 -0.000 0.000 0.207 11 L C 2.704 179.583 176.870 0.014 0.000 1.086 11 L CA 1.305 56.167 54.840 0.036 0.000 0.760 11 L CB -0.841 41.229 42.059 0.018 0.000 0.910 11 L HN 0.352 nan 8.230 nan 0.000 0.437 12 A N 0.451 123.271 122.820 0.000 0.000 1.902 12 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 12 A C 2.575 180.158 177.584 -0.001 0.000 1.181 12 A CA 1.710 53.742 52.037 -0.008 0.000 0.623 12 A CB -0.673 18.316 19.000 -0.018 0.000 0.818 12 A HN 0.379 nan 8.150 nan 0.000 0.443 13 A N -0.462 122.357 122.820 -0.001 0.000 1.940 13 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 13 A C 2.434 180.033 177.584 0.025 0.000 1.176 13 A CA 2.194 54.229 52.037 -0.002 0.000 0.631 13 A CB -0.867 18.111 19.000 -0.035 0.000 0.814 13 A HN 0.465 nan 8.150 nan 0.000 0.446 14 S N -0.209 115.522 115.700 0.051 0.000 2.368 14 S HA -0.012 4.458 4.470 -0.000 0.000 0.224 14 S C 2.320 176.943 174.600 0.039 0.000 1.029 14 S CA 1.084 59.335 58.200 0.086 0.000 0.988 14 S CB -0.495 62.777 63.200 0.120 0.000 0.838 14 S HN 0.820 nan 8.310 nan 0.000 0.462 15 A N 1.212 124.040 122.820 0.013 0.000 1.892 15 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 15 A C 2.347 179.933 177.584 0.003 0.000 1.188 15 A CA 1.801 53.836 52.037 -0.004 0.000 0.631 15 A CB -0.984 18.008 19.000 -0.012 0.000 0.822 15 A HN 0.355 nan 8.150 nan 0.000 0.447 16 V N -0.320 119.599 119.914 0.008 0.000 2.358 16 V HA -0.123 3.996 4.120 -0.000 0.000 0.246 16 V C 2.782 178.887 176.094 0.019 0.000 1.047 16 V CA 1.824 64.130 62.300 0.010 0.000 1.035 16 V CB -1.333 30.494 31.823 0.007 0.000 0.658 16 V HN 0.634 nan 8.190 nan 0.000 0.452 17 G N -0.212 108.606 108.800 0.030 0.000 2.453 17 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.215 17 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.215 17 G C 1.828 176.751 174.900 0.037 0.000 1.201 17 G CA 1.109 46.234 45.100 0.042 0.000 0.784 17 G HN 0.584 nan 8.290 nan 0.000 0.545 18 A N 0.962 123.802 122.820 0.033 0.000 1.903 18 A HA -0.003 4.317 4.320 -0.000 0.000 0.219 18 A C 2.750 180.346 177.584 0.021 0.000 1.191 18 A CA 2.530 54.582 52.037 0.024 0.000 0.638 18 A CB -1.328 17.677 19.000 0.009 0.000 0.823 18 A HN 0.698 nan 8.150 nan 0.000 0.451 19 G N -1.679 107.130 108.800 0.015 0.000 2.442 19 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.219 19 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.219 19 G C 1.553 176.463 174.900 0.017 0.000 1.141 19 G CA 1.712 46.820 45.100 0.013 0.000 0.763 19 G HN 0.471 nan 8.290 nan 0.000 0.554 20 T N 1.499 116.065 114.554 0.020 0.000 2.812 20 T HA 0.122 4.472 4.350 -0.000 0.000 0.264 20 T C 2.842 177.557 174.700 0.025 0.000 1.042 20 T CA 1.252 63.365 62.100 0.021 0.000 1.140 20 T CB -0.358 68.522 68.868 0.021 0.000 0.870 20 T HN 0.357 nan 8.240 nan 0.000 0.445 21 A N 2.024 124.863 122.820 0.031 0.000 1.978 21 A HA -0.086 4.234 4.320 -0.000 0.000 0.220 21 A C 2.162 179.767 177.584 0.034 0.000 1.170 21 A CA 1.311 53.371 52.037 0.038 0.000 0.636 21 A CB -0.602 18.425 19.000 0.046 0.000 0.810 21 A HN 0.330 nan 8.150 nan 0.000 0.448 22 M N -0.488 119.129 119.600 0.028 0.000 2.632 22 M HA 0.062 4.542 4.480 -0.000 0.000 0.256 22 M C 1.692 178.003 176.300 0.018 0.000 1.080 22 M CA 0.674 55.989 55.300 0.024 0.000 1.084 22 M CB -1.079 31.534 32.600 0.022 0.000 1.439 22 M HN 0.446 nan 8.290 nan 0.000 0.509 23 I N 0.230 120.811 120.570 0.018 0.000 2.493 23 I HA -0.213 3.957 4.170 -0.000 0.000 0.254 23 I C 2.486 178.611 176.117 0.013 0.000 1.160 23 I CA 0.704 62.013 61.300 0.014 0.000 1.445 23 I CB -0.561 37.448 38.000 0.014 0.000 1.086 23 I HN 0.227 nan 8.210 nan 0.000 0.433 24 A N 1.258 124.087 122.820 0.017 0.000 2.054 24 A HA -0.258 4.062 4.320 -0.000 0.000 0.223 24 A C 2.392 179.977 177.584 0.001 0.000 1.169 24 A CA 2.073 54.117 52.037 0.012 0.000 0.655 24 A CB -1.456 17.557 19.000 0.022 0.000 0.812 24 A HN 0.504 nan 8.150 nan 0.000 0.462 25 G N -0.264 108.537 108.800 0.002 0.000 2.470 25 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.220 25 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.220 25 G C 1.405 176.303 174.900 -0.003 0.000 1.121 25 G CA 0.870 45.968 45.100 -0.004 0.000 0.766 25 G HN 0.548 nan 8.290 nan 0.000 0.553 26 I N 1.271 121.841 120.570 0.000 0.000 2.143 26 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 26 I C 2.992 179.108 176.117 -0.001 0.000 1.068 26 I CA 1.372 62.673 61.300 0.001 0.000 1.326 26 I CB -0.441 37.560 38.000 0.003 0.000 1.028 26 I HN 0.272 nan 8.210 nan 0.000 0.412 27 G N 1.098 109.894 108.800 -0.006 0.000 2.424 27 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.214 27 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.214 27 G C -0.584 174.310 174.900 -0.011 0.000 1.202 27 G CA 0.587 45.681 45.100 -0.010 0.000 0.793 27 G HN 0.293 nan 8.290 nan 0.000 0.534 28 P HA -0.046 nan 4.420 nan 0.000 0.218 28 P C 1.916 179.213 177.300 -0.005 0.000 1.146 28 P CA 1.692 64.780 63.100 -0.020 0.000 0.813 28 P CB -0.264 31.415 31.700 -0.035 0.000 0.778 29 G N -0.985 107.815 108.800 -0.000 0.000 2.426 29 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.214 29 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.214 29 G C 1.575 176.486 174.900 0.019 0.000 1.156 29 G CA 0.231 45.335 45.100 0.007 0.000 0.802 29 G HN 0.119 nan 8.290 nan 0.000 0.534 30 V N 1.668 121.593 119.914 0.018 0.000 2.237 30 V HA -0.087 4.033 4.120 -0.000 0.000 0.245 30 V C 3.156 179.279 176.094 0.048 0.000 1.046 30 V CA 2.295 64.612 62.300 0.028 0.000 1.007 30 V CB -1.103 30.727 31.823 0.013 0.000 0.638 30 V HN 0.404 nan 8.190 nan 0.000 0.445 31 G N -1.248 107.569 108.800 0.029 0.000 2.418 31 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.217 31 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.217 31 G C 1.474 176.425 174.900 0.085 0.000 1.158 31 G CA 0.833 45.958 45.100 0.041 0.000 0.771 31 G HN 0.582 nan 8.290 nan 0.000 0.545 32 Q N 0.063 119.894 119.800 0.051 0.000 2.224 32 Q HA 0.002 4.342 4.340 -0.000 0.000 0.203 32 Q C 2.778 178.809 176.000 0.051 0.000 0.970 32 Q CA 0.821 56.651 55.803 0.045 0.000 0.865 32 Q CB -0.254 28.495 28.738 0.019 0.000 0.922 32 Q HN 0.466 nan 8.270 nan 0.000 0.445 33 G N 0.048 108.884 108.800 0.060 0.000 2.408 33 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.217 33 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.217 33 G C 1.149 176.084 174.900 0.058 0.000 1.150 33 G CA 0.524 45.654 45.100 0.049 0.000 0.776 33 G HN 0.369 nan 8.290 nan 0.000 0.542 34 Y N 1.787 122.084 120.300 -0.006 0.000 2.184 34 Y HA 0.114 4.664 4.550 -0.000 0.000 0.290 34 Y C 2.927 178.824 175.900 -0.005 0.000 1.129 34 Y CA 1.379 59.476 58.100 -0.005 0.000 1.144 34 Y CB -0.242 38.215 38.460 -0.005 0.000 0.995 34 Y HN 0.234 nan 8.280 nan 0.000 0.513 35 A N 0.496 123.393 122.820 0.128 0.000 1.940 35 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 35 A C 2.350 179.900 177.584 -0.056 0.000 1.176 35 A CA 1.926 53.988 52.037 0.043 0.000 0.631 35 A CB -1.449 17.595 19.000 0.074 0.000 0.814 35 A HN 0.603 nan 8.150 nan 0.000 0.446 36 A N -0.716 122.079 122.820 -0.043 0.000 1.969 36 A HA 0.202 4.522 4.320 -0.000 0.000 0.218 36 A C 2.325 179.857 177.584 -0.088 0.000 1.169 36 A CA 1.712 53.719 52.037 -0.050 0.000 0.635 36 A CB -1.115 17.869 19.000 -0.028 0.000 0.810 36 A HN 0.670 nan 8.150 nan 0.000 0.445 37 G N -0.104 108.610 108.800 -0.142 0.000 2.394 37 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.215 37 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.215 37 G C 1.545 176.327 174.900 -0.195 0.000 1.165 37 G CA 0.823 45.824 45.100 -0.165 0.000 0.784 37 G HN 0.386 nan 8.290 nan 0.000 0.535 38 K N 1.220 121.450 120.400 -0.284 0.000 2.097 38 K HA 0.084 4.404 4.320 -0.000 0.000 0.205 38 K C 2.745 179.276 176.600 -0.115 0.000 1.050 38 K CA 1.113 57.269 56.287 -0.219 0.000 0.938 38 K CB -0.801 31.553 32.500 -0.245 0.000 0.718 38 K HN 0.268 nan 8.250 nan 0.000 0.442 39 A N 1.141 123.906 122.820 -0.091 0.000 1.972 39 A HA -0.093 4.227 4.320 -0.000 0.000 0.219 39 A C 2.515 180.070 177.584 -0.049 0.000 1.169 39 A CA 1.347 53.352 52.037 -0.053 0.000 0.635 39 A CB -0.549 18.428 19.000 -0.038 0.000 0.810 39 A HN 0.053 nan 8.150 nan 0.000 0.446 40 V N -0.105 119.774 119.914 -0.059 0.000 2.270 40 V HA -0.262 3.858 4.120 -0.000 0.000 0.245 40 V C 2.517 178.584 176.094 -0.045 0.000 1.043 40 V CA 2.279 64.551 62.300 -0.047 0.000 1.014 40 V CB -0.698 31.095 31.823 -0.049 0.000 0.645 40 V HN 0.793 nan 8.190 nan 0.000 0.447 41 E N 0.365 120.530 120.200 -0.058 0.000 2.049 41 E HA -0.245 4.105 4.350 -0.000 0.000 0.198 41 E C 2.306 178.883 176.600 -0.039 0.000 1.007 41 E CA 2.021 58.391 56.400 -0.051 0.000 0.809 41 E CB -0.179 29.480 29.700 -0.068 0.000 0.749 41 E HN 0.593 nan 8.360 nan 0.000 0.450 42 S N 0.415 116.091 115.700 -0.040 0.000 2.359 42 S HA -0.202 4.268 4.470 -0.000 0.000 0.224 42 S C 2.200 176.786 174.600 -0.022 0.000 1.035 42 S CA 1.667 59.850 58.200 -0.028 0.000 1.018 42 S CB -0.629 62.554 63.200 -0.027 0.000 0.876 42 S HN 0.408 nan 8.310 nan 0.000 0.448 43 V N 1.314 121.214 119.914 -0.023 0.000 2.392 43 V HA -0.167 3.953 4.120 -0.000 0.000 0.249 43 V C 2.450 178.534 176.094 -0.016 0.000 1.059 43 V CA 1.566 63.855 62.300 -0.018 0.000 1.051 43 V CB -1.695 30.117 31.823 -0.017 0.000 0.658 43 V HN 0.479 nan 8.190 nan 0.000 0.455 44 A N 0.607 123.416 122.820 -0.018 0.000 1.897 44 A HA -0.100 4.220 4.320 -0.000 0.000 0.215 44 A C 2.431 180.007 177.584 -0.013 0.000 1.181 44 A CA 1.657 53.685 52.037 -0.016 0.000 0.620 44 A CB -0.462 18.528 19.000 -0.018 0.000 0.821 44 A HN 0.525 nan 8.150 nan 0.000 0.443 45 R N -0.208 120.284 120.500 -0.014 0.000 2.070 45 R HA -0.053 4.287 4.340 -0.000 0.000 0.233 45 R C 0.218 176.513 176.300 -0.009 0.000 1.137 45 R CA 1.413 57.506 56.100 -0.011 0.000 0.945 45 R CB -0.126 30.167 30.300 -0.012 0.000 0.845 45 R HN 0.500 nan 8.270 nan 0.000 0.430 46 Q N -0.063 119.731 119.800 -0.010 0.000 2.788 46 Q HA 0.217 4.557 4.340 -0.000 0.000 0.285 46 Q C -2.336 173.659 176.000 -0.008 0.000 1.063 46 Q CA -1.738 54.060 55.803 -0.008 0.000 0.958 46 Q CB 1.420 30.154 28.738 -0.007 0.000 1.211 46 Q HN 0.085 nan 8.270 nan 0.000 0.478 47 P HA -0.245 nan 4.420 nan 0.000 0.216 47 P C 0.687 177.983 177.300 -0.007 0.000 1.154 47 P CA 1.634 64.730 63.100 -0.008 0.000 0.865 47 P CB 0.377 32.073 31.700 -0.007 0.000 0.789 48 E N 0.002 120.199 120.200 -0.005 0.000 2.209 48 E HA -0.119 4.231 4.350 -0.000 0.000 0.196 48 E C 1.705 178.303 176.600 -0.004 0.000 0.993 48 E CA 1.397 57.794 56.400 -0.004 0.000 0.819 48 E CB -1.303 28.395 29.700 -0.004 0.000 0.745 48 E HN 0.235 nan 8.360 nan 0.000 0.477 49 A N 0.690 123.507 122.820 -0.005 0.000 2.370 49 A HA 0.119 4.439 4.320 -0.000 0.000 0.238 49 A C 1.740 179.321 177.584 -0.006 0.000 1.289 49 A CA 0.191 52.225 52.037 -0.005 0.000 0.885 49 A CB -0.388 18.608 19.000 -0.005 0.000 0.961 49 A HN 0.127 nan 8.150 nan 0.000 0.499 50 K N 0.186 120.582 120.400 -0.006 0.000 2.063 50 K HA -0.133 4.187 4.320 -0.000 0.000 0.208 50 K C 1.981 178.577 176.600 -0.006 0.000 1.048 50 K CA 1.687 57.970 56.287 -0.007 0.000 0.928 50 K CB -0.467 32.029 32.500 -0.007 0.000 0.713 50 K HN 0.392 nan 8.250 nan 0.000 0.442 51 G N 0.965 109.762 108.800 -0.004 0.000 2.491 51 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.218 51 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.218 51 G C 1.083 175.982 174.900 -0.003 0.000 1.180 51 G CA 1.336 46.434 45.100 -0.003 0.000 0.774 51 G HN 0.347 nan 8.290 nan 0.000 0.562 52 D N 0.376 120.774 120.400 -0.003 0.000 2.144 52 D HA -0.029 4.611 4.640 -0.000 0.000 0.200 52 D C 2.585 178.883 176.300 -0.002 0.000 0.978 52 D CA 0.367 54.366 54.000 -0.002 0.000 0.833 52 D CB -0.124 40.676 40.800 -0.001 0.000 0.961 52 D HN 0.369 nan 8.370 nan 0.000 0.470 53 I N 0.656 121.223 120.570 -0.005 0.000 2.179 53 I HA -0.228 3.942 4.170 -0.000 0.000 0.242 53 I C 2.410 178.523 176.117 -0.007 0.000 1.088 53 I CA 0.835 62.130 61.300 -0.007 0.000 1.357 53 I CB -0.051 37.943 38.000 -0.011 0.000 1.051 53 I HN -0.050 nan 8.210 nan 0.000 0.409 54 I N 0.249 120.815 120.570 -0.007 0.000 2.233 54 I HA -0.261 3.909 4.170 -0.000 0.000 0.243 54 I C 2.794 178.909 176.117 -0.003 0.000 1.093 54 I CA 1.545 62.841 61.300 -0.006 0.000 1.380 54 I CB -0.330 37.666 38.000 -0.007 0.000 1.067 54 I HN 0.305 nan 8.210 nan 0.000 0.413 55 S N -0.082 115.617 115.700 -0.002 0.000 2.383 55 S HA -0.191 4.279 4.470 -0.000 0.000 0.229 55 S C 1.948 176.549 174.600 0.001 0.000 1.030 55 S CA 1.920 60.120 58.200 -0.001 0.000 1.002 55 S CB -0.917 62.283 63.200 -0.000 0.000 0.829 55 S HN 0.373 nan 8.310 nan 0.000 0.467 56 T N 2.214 116.769 114.554 0.002 0.000 2.770 56 T HA 0.078 4.428 4.350 -0.000 0.000 0.263 56 T C 1.756 176.460 174.700 0.006 0.000 1.039 56 T CA 1.356 63.459 62.100 0.005 0.000 1.142 56 T CB -0.429 68.442 68.868 0.005 0.000 0.868 56 T HN 0.418 nan 8.240 nan 0.000 0.435 57 M N 0.904 120.506 119.600 0.003 0.000 2.106 57 M HA -0.147 4.333 4.480 -0.000 0.000 0.259 57 M C 2.137 178.440 176.300 0.005 0.000 1.068 57 M CA 1.707 57.010 55.300 0.004 0.000 1.100 57 M CB -0.299 32.299 32.600 -0.004 0.000 1.351 57 M HN 0.100 nan 8.290 nan 0.000 0.404 58 V N 0.387 120.301 119.914 0.001 0.000 2.346 58 V HA -0.254 3.866 4.120 -0.000 0.000 0.244 58 V C 2.342 178.437 176.094 0.001 0.000 1.037 58 V CA 1.449 63.749 62.300 0.000 0.000 1.029 58 V CB -0.501 31.321 31.823 -0.001 0.000 0.663 58 V HN 0.548 nan 8.190 nan 0.000 0.454 59 L N 0.362 121.586 121.223 0.002 0.000 2.013 59 L HA -0.184 4.156 4.340 -0.000 0.000 0.212 59 L C 2.313 179.186 176.870 0.004 0.000 1.073 59 L CA 2.349 57.190 54.840 0.003 0.000 0.753 59 L CB -0.849 41.213 42.059 0.005 0.000 0.890 59 L HN 0.473 nan 8.230 nan 0.000 0.432 60 G N -1.818 106.987 108.800 0.008 0.000 2.464 60 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.217 60 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.217 60 G C 1.402 176.307 174.900 0.009 0.000 1.138 60 G CA 0.116 45.223 45.100 0.011 0.000 0.793 60 G HN 0.452 nan 8.290 nan 0.000 0.539 61 Q N -0.057 119.748 119.800 0.007 0.000 2.187 61 Q HA 0.127 4.467 4.340 -0.000 0.000 0.199 61 Q C 2.981 178.975 176.000 -0.010 0.000 0.957 61 Q CA 0.801 56.606 55.803 0.003 0.000 0.857 61 Q CB -0.096 28.645 28.738 0.004 0.000 0.929 61 Q HN 0.463 nan 8.270 nan 0.000 0.453 62 A N 0.430 123.244 122.820 -0.010 0.000 1.877 62 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 62 A C 2.295 179.863 177.584 -0.027 0.000 1.186 62 A CA 1.364 53.390 52.037 -0.018 0.000 0.620 62 A CB -0.786 18.208 19.000 -0.010 0.000 0.822 62 A HN 0.203 nan 8.150 nan 0.000 0.443 63 V N -0.109 119.794 119.914 -0.018 0.000 2.332 63 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 63 V C 2.960 179.029 176.094 -0.042 0.000 1.055 63 V CA 2.015 64.302 62.300 -0.023 0.000 1.038 63 V CB -1.157 30.662 31.823 -0.007 0.000 0.651 63 V HN 0.616 nan 8.190 nan 0.000 0.450 64 A N -0.444 122.356 122.820 -0.033 0.000 2.119 64 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 64 A C 2.129 179.673 177.584 -0.066 0.000 1.153 64 A CA 1.542 53.555 52.037 -0.040 0.000 0.692 64 A CB -0.372 18.618 19.000 -0.017 0.000 0.799 64 A HN 0.568 nan 8.150 nan 0.000 0.458 65 E N 0.793 120.950 120.200 -0.072 0.000 2.152 65 E HA -0.134 4.216 4.350 -0.000 0.000 0.192 65 E C 2.126 178.624 176.600 -0.169 0.000 0.983 65 E CA 1.443 57.789 56.400 -0.090 0.000 0.818 65 E CB -0.323 29.339 29.700 -0.065 0.000 0.758 65 E HN 0.643 nan 8.360 nan 0.000 0.467 66 S N -0.693 114.870 115.700 -0.228 0.000 2.402 66 S HA -0.239 4.231 4.470 -0.000 0.000 0.233 66 S C 2.086 176.164 174.600 -0.870 0.000 1.030 66 S CA 1.837 59.773 58.200 -0.439 0.000 1.003 66 S CB -1.268 61.698 63.200 -0.389 0.000 0.813 66 S HN 0.451 nan 8.310 nan 0.000 0.477 67 T N -1.709 112.470 114.554 -0.625 0.000 3.023 67 T HA 0.270 4.620 4.350 -0.000 0.000 0.266 67 T C 1.914 176.479 174.700 -0.225 0.000 1.093 67 T CA 0.712 62.504 62.100 -0.513 0.000 1.129 67 T CB -0.943 67.827 68.868 -0.162 0.000 0.899 67 T HN 0.457 nan 8.240 nan 0.000 0.491 68 G N 3.115 111.803 108.800 -0.187 0.000 2.604 68 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.216 68 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.216 68 G C 1.413 176.270 174.900 -0.072 0.000 1.265 68 G CA 1.029 46.072 45.100 -0.095 0.000 0.804 68 G HN 0.408 nan 8.290 nan 0.000 0.579 69 I N 0.658 121.167 120.570 -0.101 0.000 2.182 69 I HA -0.254 3.916 4.170 -0.000 0.000 0.248 69 I C 2.630 178.797 176.117 0.084 0.000 1.073 69 I CA 0.971 62.253 61.300 -0.029 0.000 1.335 69 I CB -1.602 36.374 38.000 -0.040 0.000 1.031 69 I HN 0.203 nan 8.210 nan 0.000 0.420 70 Y N 1.115 121.421 120.300 0.010 0.000 2.133 70 Y HA -0.131 4.419 4.550 -0.000 0.000 0.287 70 Y C 2.979 178.885 175.900 0.011 0.000 1.134 70 Y CA 0.896 59.001 58.100 0.009 0.000 1.133 70 Y CB -1.558 36.907 38.460 0.008 0.000 0.987 70 Y HN 0.113 nan 8.280 nan 0.000 0.502 71 S N 0.391 116.195 115.700 0.173 0.000 2.359 71 S HA -0.222 4.248 4.470 -0.000 0.000 0.223 71 S C 2.147 176.793 174.600 0.077 0.000 1.039 71 S CA 1.546 59.806 58.200 0.100 0.000 1.042 71 S CB -0.926 62.313 63.200 0.064 0.000 0.915 71 S HN 0.347 nan 8.310 nan 0.000 0.439 72 L N 1.899 123.161 121.223 0.065 0.000 2.021 72 L HA -0.122 4.218 4.340 -0.000 0.000 0.215 72 L C 2.237 179.149 176.870 0.070 0.000 1.074 72 L CA 1.722 56.597 54.840 0.059 0.000 0.760 72 L CB -0.848 41.239 42.059 0.046 0.000 0.889 72 L HN 0.171 nan 8.230 nan 0.000 0.433 73 V N -0.701 119.263 119.914 0.083 0.000 2.407 73 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 73 V C 2.429 178.559 176.094 0.059 0.000 1.055 73 V CA 1.825 64.171 62.300 0.075 0.000 1.049 73 V CB -0.453 31.423 31.823 0.088 0.000 0.662 73 V HN 0.390 nan 8.190 nan 0.000 0.455 74 I N 0.363 120.969 120.570 0.060 0.000 2.163 74 I HA -0.160 4.010 4.170 -0.000 0.000 0.240 74 I C 2.560 178.698 176.117 0.035 0.000 1.081 74 I CA 1.721 63.044 61.300 0.038 0.000 1.353 74 I CB -0.784 37.243 38.000 0.044 0.000 1.054 74 I HN 0.197 nan 8.210 nan 0.000 0.407 75 A N 0.202 123.048 122.820 0.043 0.000 1.892 75 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 75 A C 2.312 179.918 177.584 0.037 0.000 1.188 75 A CA 1.767 53.825 52.037 0.035 0.000 0.631 75 A CB -1.121 17.901 19.000 0.037 0.000 0.822 75 A HN 0.435 nan 8.150 nan 0.000 0.447 76 L N -0.923 120.344 121.223 0.073 0.000 2.191 76 L HA -0.152 4.188 4.340 -0.000 0.000 0.212 76 L C 2.420 179.359 176.870 0.114 0.000 1.103 76 L CA 0.898 55.822 54.840 0.139 0.000 0.769 76 L CB -0.462 41.697 42.059 0.168 0.000 0.908 76 L HN 0.405 nan 8.230 nan 0.000 0.438 77 I N -0.348 120.254 120.570 0.053 0.000 2.193 77 I HA -0.292 3.878 4.170 -0.000 0.000 0.240 77 I C 2.386 178.493 176.117 -0.017 0.000 1.084 77 I CA 1.161 62.471 61.300 0.017 0.000 1.365 77 I CB -0.160 37.827 38.000 -0.022 0.000 1.064 77 I HN 0.163 nan 8.210 nan 0.000 0.410 78 L N 0.232 121.441 121.223 -0.023 0.000 2.129 78 L HA -0.258 4.082 4.340 -0.000 0.000 0.212 78 L C 2.356 179.195 176.870 -0.052 0.000 1.087 78 L CA 1.368 56.194 54.840 -0.023 0.000 0.757 78 L CB -0.495 41.572 42.059 0.013 0.000 0.896 78 L HN 0.327 nan 8.230 nan 0.000 0.434 79 L N -2.584 118.575 121.223 -0.106 0.000 2.145 79 L HA -0.095 4.245 4.340 -0.000 0.000 0.201 79 L C 1.991 178.648 176.870 -0.354 0.000 1.075 79 L CA 1.153 55.819 54.840 -0.291 0.000 0.773 79 L CB -0.412 41.336 42.059 -0.518 0.000 0.936 79 L HN 0.187 nan 8.230 nan 0.000 0.451 80 Y N -0.591 119.708 120.300 -0.001 0.000 2.462 80 Y HA 0.371 4.921 4.550 -0.000 0.000 0.253 80 Y C 1.223 177.116 175.900 -0.011 0.000 1.095 80 Y CA 0.046 58.144 58.100 -0.004 0.000 1.283 80 Y CB 0.644 39.102 38.460 -0.003 0.000 1.138 80 Y HN 0.044 nan 8.280 nan 0.000 0.522 81 A N 0.616 123.496 122.820 0.101 0.000 3.308 81 A HA 0.156 4.476 4.320 -0.000 0.000 0.275 81 A C -0.705 176.866 177.584 -0.022 0.000 0.950 81 A CA -0.558 51.503 52.037 0.040 0.000 0.987 81 A CB -0.435 18.586 19.000 0.034 0.000 1.146 81 A HN 0.193 nan 8.150 nan 0.000 0.488 82 N N 2.358 121.042 118.700 -0.026 0.000 2.438 82 N HA 0.061 4.801 4.740 -0.000 0.000 0.267 82 N C -1.450 173.993 175.510 -0.112 0.000 1.222 82 N CA -0.637 52.375 53.050 -0.064 0.000 0.930 82 N CB 1.219 39.704 38.487 -0.003 0.000 1.083 82 N HN 0.299 nan 8.380 nan 0.000 0.476 83 P HA 0.008 nan 4.420 nan 0.000 0.245 83 P C 0.579 177.726 177.300 -0.255 0.000 1.212 83 P CA 0.663 63.576 63.100 -0.311 0.000 0.774 83 P CB 0.049 31.473 31.700 -0.461 0.000 0.999 84 F N 0.236 120.191 119.950 0.007 0.000 2.505 84 F HA -0.023 4.504 4.527 -0.000 0.000 0.289 84 F C 2.382 178.187 175.800 0.009 0.000 1.101 84 F CA 0.181 58.185 58.000 0.007 0.000 1.446 84 F CB -0.509 38.496 39.000 0.007 0.000 1.123 84 F HN -0.299 nan 8.300 nan 0.000 0.564 85 V N -1.561 118.468 119.914 0.191 0.000 3.026 85 V HA -0.031 4.088 4.120 -0.000 0.000 0.265 85 V C 1.850 177.991 176.094 0.078 0.000 1.121 85 V CA 1.982 64.350 62.300 0.114 0.000 1.142 85 V CB -1.478 30.392 31.823 0.079 0.000 0.730 85 V HN 0.308 nan 8.190 nan 0.000 0.503 86 G N 0.391 109.232 108.800 0.069 0.000 2.492 86 G HA2 0.075 4.035 3.960 -0.000 0.000 0.214 86 G HA3 0.075 4.035 3.960 -0.000 0.000 0.214 86 G C 1.328 176.260 174.900 0.054 0.000 1.147 86 G CA 0.380 45.508 45.100 0.047 0.000 0.809 86 G HN 0.536 nan 8.290 nan 0.000 0.533 87 L N 0.429 121.699 121.223 0.079 0.000 2.633 87 L HA 0.205 4.545 4.340 -0.000 0.000 0.235 87 L C 0.520 177.427 176.870 0.062 0.000 1.163 87 L CA 0.093 54.980 54.840 0.078 0.000 0.859 87 L CB -0.618 41.513 42.059 0.120 0.000 0.973 87 L HN 0.116 nan 8.230 nan 0.000 0.451 88 L N -0.794 120.464 121.223 0.059 0.000 2.344 88 L HA 0.614 4.954 4.340 -0.000 0.000 0.272 88 L C 1.179 178.069 176.870 0.033 0.000 1.035 88 L CA -0.538 54.327 54.840 0.043 0.000 0.807 88 L CB 1.032 43.120 42.059 0.048 0.000 1.237 88 L HN 0.108 nan 8.230 nan 0.000 0.442 89 G N 0.000 108.814 108.800 0.024 0.000 5.446 89 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 89 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 89 G CA 0.000 45.112 45.100 0.020 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925