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 1n13_1_J DATA FIRST_RESID 54 DATA SEQUENCE IMPPEAEIVP LPKLPMGALV PTAYGYIISD VPGETISAAI SVAIPKDKSL DATA SEQUENCE CGLIMEYEGK CSKKEAEKTV REMAKIGFEM RGWELDRIES IAVEHTVEKL DATA SEQUENCE GCAFAAAALW YK 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 54 I HA 0.000 nan 4.170 nan 0.000 0.288 54 I C 0.000 176.162 176.117 0.074 0.000 1.063 54 I CA 0.000 61.347 61.300 0.079 0.000 1.566 54 I CB 0.000 38.045 38.000 0.074 0.000 1.214 55 M N 7.759 127.415 119.600 0.093 0.000 2.105 55 M HA 0.447 4.927 4.480 0.000 0.000 0.350 55 M C -2.376 173.965 176.300 0.070 0.000 1.308 55 M CA -1.017 54.325 55.300 0.071 0.000 1.108 55 M CB 1.208 33.855 32.600 0.077 0.000 1.622 55 M HN 0.152 nan 8.290 nan 0.000 0.468 56 P HA 0.157 nan 4.420 nan 0.000 0.268 56 P C -2.594 174.722 177.300 0.027 0.000 1.208 56 P CA -0.529 62.588 63.100 0.029 0.000 0.777 56 P CB -0.243 31.458 31.700 0.000 0.000 0.875 57 P HA -0.048 nan 4.420 nan 0.000 0.266 57 P C 0.193 177.492 177.300 -0.001 0.000 1.195 57 P CA 0.908 64.009 63.100 0.002 0.000 0.768 57 P CB 0.089 31.778 31.700 -0.019 0.000 0.838 58 E N -1.489 118.710 120.200 -0.001 0.000 3.916 58 E HA -0.243 4.107 4.350 0.000 0.000 0.331 58 E C 0.377 176.978 176.600 0.001 0.000 0.729 58 E CA 1.371 57.770 56.400 -0.002 0.000 1.222 58 E CB -2.115 27.581 29.700 -0.006 0.000 1.633 58 E HN 0.635 nan 8.360 nan 0.000 0.437 59 A N 1.230 124.052 122.820 0.003 0.000 2.483 59 A HA 0.256 4.576 4.320 0.000 0.000 0.238 59 A C 0.419 178.008 177.584 0.008 0.000 1.070 59 A CA 0.484 52.520 52.037 -0.001 0.000 0.770 59 A CB 0.362 19.360 19.000 -0.005 0.000 1.008 59 A HN 0.189 nan 8.150 nan 0.000 0.497 60 E N 1.503 121.708 120.200 0.008 0.000 2.183 60 E HA 0.491 4.841 4.350 0.000 0.000 0.271 60 E C -1.037 175.576 176.600 0.021 0.000 0.919 60 E CA -0.601 55.808 56.400 0.015 0.000 0.781 60 E CB 0.902 30.612 29.700 0.017 0.000 1.140 60 E HN 0.594 nan 8.360 nan 0.000 0.402 61 I N 5.228 125.810 120.570 0.020 0.000 2.379 61 I HA 0.141 4.311 4.170 0.000 0.000 0.290 61 I C 0.108 176.240 176.117 0.026 0.000 1.063 61 I CA -0.364 60.950 61.300 0.023 0.000 1.351 61 I CB 0.527 38.536 38.000 0.016 0.000 1.410 61 I HN 0.301 nan 8.210 nan 0.000 0.505 62 V N 4.589 124.524 119.914 0.035 0.000 3.102 62 V HA 0.687 4.808 4.120 0.000 0.000 0.312 62 V C -2.598 173.519 176.094 0.038 0.000 1.135 62 V CA -2.044 60.279 62.300 0.038 0.000 1.022 62 V CB 1.128 32.982 31.823 0.052 0.000 1.056 62 V HN 0.501 nan 8.190 nan 0.000 0.436 63 P HA 0.357 nan 4.420 nan 0.000 0.271 63 P C -0.550 176.770 177.300 0.033 0.000 1.218 63 P CA -0.367 62.751 63.100 0.029 0.000 0.780 63 P CB 0.302 32.017 31.700 0.026 0.000 0.901 64 L N 4.919 126.155 121.223 0.021 0.000 2.628 64 L HA 0.103 4.443 4.340 0.000 0.000 0.274 64 L C -1.967 174.906 176.870 0.005 0.000 1.209 64 L CA -0.657 54.187 54.840 0.008 0.000 0.930 64 L CB -0.864 41.190 42.059 -0.008 0.000 1.183 64 L HN 0.360 nan 8.230 nan 0.000 0.492 65 P HA 0.138 nan 4.420 nan 0.000 0.274 65 P C -1.385 175.895 177.300 -0.034 0.000 1.256 65 P CA -0.662 62.458 63.100 0.033 0.000 0.795 65 P CB 0.376 32.155 31.700 0.131 0.000 1.038 66 K N 1.448 121.848 120.400 -0.001 0.000 2.349 66 K HA 0.221 4.541 4.320 0.000 0.000 0.289 66 K C -0.853 175.703 176.600 -0.073 0.000 1.064 66 K CA -0.116 56.154 56.287 -0.027 0.000 0.947 66 K CB -0.487 32.019 32.500 0.011 0.000 1.007 66 K HN 0.360 nan 8.250 nan 0.000 0.478 67 L N 6.705 127.829 121.223 -0.164 0.000 2.295 67 L HA 0.402 4.742 4.340 0.000 0.000 0.285 67 L C -1.914 174.869 176.870 -0.146 0.000 1.035 67 L CA -2.408 52.265 54.840 -0.278 0.000 0.806 67 L CB 1.284 43.078 42.059 -0.442 0.000 1.214 67 L HN 0.594 nan 8.230 nan 0.000 0.426 68 P HA 0.173 nan 4.420 nan 0.000 0.271 68 P C -0.345 176.924 177.300 -0.051 0.000 1.216 68 P CA -0.199 62.888 63.100 -0.023 0.000 0.776 68 P CB 0.495 32.223 31.700 0.045 0.000 0.881 69 M N 1.895 121.472 119.600 -0.038 0.000 2.260 69 M HA 0.137 4.617 4.480 0.000 0.000 0.348 69 M C 1.455 177.737 176.300 -0.029 0.000 1.342 69 M CA 1.353 56.628 55.300 -0.043 0.000 1.040 69 M CB -0.404 32.176 32.600 -0.033 0.000 1.810 69 M HN 0.836 nan 8.290 nan 0.000 0.453 70 G N 1.737 110.514 108.800 -0.038 0.000 2.176 70 G HA2 -0.201 3.760 3.960 0.000 0.000 0.253 70 G HA3 -0.201 3.760 3.960 0.000 0.000 0.253 70 G C 0.267 175.167 174.900 -0.001 0.000 0.979 70 G CA -0.019 45.070 45.100 -0.018 0.000 0.641 70 G HN 1.088 nan 8.290 nan 0.000 0.530 71 A N 0.192 123.002 122.820 -0.017 0.000 2.561 71 A HA 0.509 4.829 4.320 0.000 0.000 0.234 71 A C 0.769 178.382 177.584 0.048 0.000 1.055 71 A CA 0.516 52.567 52.037 0.023 0.000 0.756 71 A CB 0.147 19.077 19.000 -0.116 0.000 0.986 71 A HN 0.988 nan 8.150 nan 0.000 0.505 72 L N 3.388 124.704 121.223 0.156 0.000 2.302 72 L HA 0.260 4.600 4.340 0.000 0.000 0.285 72 L C -0.712 176.319 176.870 0.268 0.000 1.090 72 L CA -0.466 54.472 54.840 0.165 0.000 0.866 72 L CB 0.511 42.665 42.059 0.159 0.000 1.244 72 L HN 0.417 nan 8.230 nan 0.000 0.435 73 V N 4.501 124.519 119.914 0.173 0.000 2.350 73 V HA 0.282 4.402 4.120 0.000 0.000 0.276 73 V C -1.981 174.240 176.094 0.212 0.000 1.028 73 V CA -1.740 60.690 62.300 0.217 0.000 0.860 73 V CB 1.132 32.963 31.823 0.012 0.000 0.990 73 V HN 0.550 nan 8.190 nan 0.000 0.453 74 P HA 0.318 nan 4.420 nan 0.000 0.271 74 P C -0.414 176.988 177.300 0.171 0.000 1.233 74 P CA 0.304 63.514 63.100 0.183 0.000 0.764 74 P CB 0.382 32.178 31.700 0.160 0.000 0.825 75 T N 1.867 116.530 114.554 0.182 0.000 2.952 75 T HA 0.647 4.997 4.350 0.000 0.000 0.305 75 T C -0.756 174.068 174.700 0.206 0.000 1.064 75 T CA -0.546 61.682 62.100 0.213 0.000 1.008 75 T CB 1.831 70.877 68.868 0.296 0.000 1.078 75 T HN 0.256 nan 8.240 nan 0.000 0.459 76 A N 3.115 126.021 122.820 0.143 0.000 2.276 76 A HA 0.831 5.152 4.320 0.000 0.000 0.316 76 A C -0.989 176.661 177.584 0.110 0.000 1.229 76 A CA -0.617 51.452 52.037 0.054 0.000 0.851 76 A CB 0.029 19.047 19.000 0.030 0.000 1.165 76 A HN 0.897 nan 8.150 nan 0.000 0.513 77 Y N -0.183 120.120 120.300 0.005 0.000 2.597 77 Y HA 0.803 5.353 4.550 0.000 0.000 0.340 77 Y C -0.077 175.819 175.900 -0.007 0.000 1.097 77 Y CA -1.006 57.043 58.100 -0.085 0.000 1.037 77 Y CB 0.931 39.331 38.460 -0.101 0.000 1.305 77 Y HN 0.838 nan 8.280 nan 0.000 0.463 78 G N 1.003 109.889 108.800 0.143 0.000 2.524 78 G HA2 0.622 4.582 3.960 0.000 0.000 0.310 78 G HA3 0.622 4.582 3.960 0.000 0.000 0.310 78 G C -2.203 172.859 174.900 0.270 0.000 1.279 78 G CA -1.002 44.179 45.100 0.136 0.000 0.974 78 G HN 1.181 nan 8.290 nan 0.000 0.484 79 Y N -0.178 120.204 120.300 0.136 0.000 2.624 79 Y HA 0.805 5.355 4.550 0.000 0.000 0.334 79 Y C -1.639 174.304 175.900 0.073 0.000 1.155 79 Y CA -1.649 56.553 58.100 0.170 0.000 1.046 79 Y CB 1.779 40.450 38.460 0.352 0.000 1.316 79 Y HN 0.703 nan 8.280 nan 0.000 0.457 80 I N 3.311 123.887 120.570 0.009 0.000 2.692 80 I HA 0.640 4.810 4.170 0.000 0.000 0.293 80 I C -1.991 174.162 176.117 0.061 0.000 1.200 80 I CA -1.021 60.217 61.300 -0.105 0.000 1.036 80 I CB 1.850 39.782 38.000 -0.114 0.000 1.258 80 I HN 0.759 nan 8.210 nan 0.000 0.421 81 I N 5.878 126.477 120.570 0.048 0.000 2.509 81 I HA 0.485 4.655 4.170 0.000 0.000 0.293 81 I C -0.570 175.568 176.117 0.034 0.000 1.020 81 I CA -0.508 60.834 61.300 0.071 0.000 1.088 81 I CB 2.081 40.151 38.000 0.117 0.000 1.267 81 I HN 0.508 nan 8.210 nan 0.000 0.430 82 S N 3.243 118.966 115.700 0.037 0.000 2.541 82 S HA 0.392 4.862 4.470 0.000 0.000 0.280 82 S C -0.719 173.905 174.600 0.040 0.000 1.112 82 S CA -0.683 57.538 58.200 0.034 0.000 0.925 82 S CB 1.398 64.622 63.200 0.040 0.000 1.067 82 S HN 0.737 nan 8.310 nan 0.000 0.479 83 D N 2.673 123.092 120.400 0.031 0.000 2.538 83 D HA 0.166 4.806 4.640 0.000 0.000 0.231 83 D C -0.283 176.034 176.300 0.027 0.000 1.229 83 D CA -0.110 53.908 54.000 0.029 0.000 0.828 83 D CB 0.072 40.885 40.800 0.022 0.000 1.035 83 D HN 0.222 nan 8.370 nan 0.000 0.495 84 V N 1.677 121.609 119.914 0.029 0.000 2.318 84 V HA 0.312 4.432 4.120 0.000 0.000 0.271 84 V C -2.225 173.886 176.094 0.027 0.000 1.030 84 V CA -1.684 60.630 62.300 0.024 0.000 0.844 84 V CB 1.139 32.973 31.823 0.019 0.000 1.015 84 V HN -0.062 nan 8.190 nan 0.000 0.460 85 P HA 0.172 nan 4.420 nan 0.000 0.262 85 P C 1.114 178.421 177.300 0.013 0.000 1.182 85 P CA 1.498 64.609 63.100 0.019 0.000 0.761 85 P CB 0.628 32.337 31.700 0.014 0.000 0.795 86 G N 1.849 110.653 108.800 0.008 0.000 2.253 86 G HA2 -0.290 3.671 3.960 0.000 0.000 0.251 86 G HA3 -0.290 3.671 3.960 0.000 0.000 0.251 86 G C 0.273 175.175 174.900 0.004 0.000 0.998 86 G CA 0.035 45.135 45.100 -0.000 0.000 0.621 86 G HN 0.623 nan 8.290 nan 0.000 0.524 87 E N 1.281 121.491 120.200 0.016 0.000 2.360 87 E HA 0.463 4.813 4.350 0.000 0.000 0.269 87 E C -0.235 176.383 176.600 0.029 0.000 1.022 87 E CA 0.175 56.588 56.400 0.022 0.000 0.887 87 E CB 0.343 30.060 29.700 0.028 0.000 0.990 87 E HN 0.121 nan 8.360 nan 0.000 0.426 88 T N 5.998 120.566 114.554 0.025 0.000 2.744 88 T HA 0.381 4.731 4.350 0.000 0.000 0.291 88 T C -0.035 174.693 174.700 0.047 0.000 0.957 88 T CA -0.503 61.616 62.100 0.031 0.000 1.002 88 T CB -0.004 68.875 68.868 0.018 0.000 0.919 88 T HN 0.423 nan 8.240 nan 0.000 0.468 89 I N 0.038 120.653 120.570 0.076 0.000 2.603 89 I HA 0.888 5.058 4.170 0.000 0.000 0.300 89 I C -0.370 175.794 176.117 0.078 0.000 1.017 89 I CA -0.736 60.604 61.300 0.066 0.000 1.098 89 I CB 2.281 40.321 38.000 0.066 0.000 1.279 89 I HN 0.379 nan 8.210 nan 0.000 0.437 90 S N 2.551 118.280 115.700 0.048 0.000 2.595 90 S HA 0.931 5.402 4.470 0.000 0.000 0.281 90 S C -0.865 173.750 174.600 0.027 0.000 1.117 90 S CA -0.698 57.538 58.200 0.060 0.000 0.873 90 S CB 2.023 65.270 63.200 0.079 0.000 1.108 90 S HN 1.028 nan 8.310 nan 0.000 0.477 91 A N 0.656 123.504 122.820 0.047 0.000 2.486 91 A HA 0.959 5.279 4.320 0.000 0.000 0.300 91 A C -0.998 176.612 177.584 0.044 0.000 1.048 91 A CA -0.572 51.478 52.037 0.022 0.000 0.696 91 A CB 1.471 20.487 19.000 0.026 0.000 1.278 91 A HN 1.304 nan 8.150 nan 0.000 0.405 92 A N 1.445 124.302 122.820 0.061 0.000 2.556 92 A HA 0.843 5.164 4.320 0.000 0.000 0.294 92 A C -1.388 176.218 177.584 0.037 0.000 1.091 92 A CA -0.403 51.670 52.037 0.060 0.000 0.704 92 A CB 1.169 20.233 19.000 0.106 0.000 1.300 92 A HN 0.798 nan 8.150 nan 0.000 0.406 93 I N 1.364 121.941 120.570 0.011 0.000 2.686 93 I HA 0.569 4.739 4.170 0.000 0.000 0.295 93 I C -0.114 176.005 176.117 0.003 0.000 1.114 93 I CA -0.160 61.140 61.300 0.001 0.000 1.038 93 I CB 2.138 40.122 38.000 -0.026 0.000 1.238 93 I HN 0.899 nan 8.210 nan 0.000 0.420 94 S N 4.722 120.425 115.700 0.004 0.000 2.549 94 S HA 0.846 5.316 4.470 0.000 0.000 0.280 94 S C -1.120 173.478 174.600 -0.004 0.000 1.109 94 S CA -0.664 57.532 58.200 -0.007 0.000 0.905 94 S CB 2.451 65.641 63.200 -0.017 0.000 1.081 94 S HN 0.231 nan 8.310 nan 0.000 0.477 95 V N 1.585 121.490 119.914 -0.015 0.000 2.447 95 V HA 0.735 4.855 4.120 0.000 0.000 0.292 95 V C 0.180 176.241 176.094 -0.055 0.000 1.021 95 V CA -0.635 61.660 62.300 -0.007 0.000 0.850 95 V CB 1.062 32.889 31.823 0.007 0.000 1.005 95 V HN 1.222 nan 8.190 nan 0.000 0.426 96 A N 6.668 129.435 122.820 -0.087 0.000 2.309 96 A HA 0.788 5.108 4.320 0.000 0.000 0.290 96 A C -0.337 177.086 177.584 -0.269 0.000 1.206 96 A CA -0.197 51.655 52.037 -0.309 0.000 0.850 96 A CB 0.075 18.743 19.000 -0.553 0.000 1.118 96 A HN 0.791 nan 8.150 nan 0.000 0.523 97 I N 5.248 125.668 120.570 -0.250 0.000 2.359 97 I HA 0.340 4.511 4.170 0.000 0.000 0.294 97 I C -1.965 174.129 176.117 -0.039 0.000 0.987 97 I CA -2.181 59.081 61.300 -0.063 0.000 1.225 97 I CB 2.252 40.232 38.000 -0.034 0.000 1.366 97 I HN 0.502 nan 8.210 nan 0.000 0.466 98 P HA 0.232 nan 4.420 nan 0.000 0.279 98 P C -0.417 176.961 177.300 0.129 0.000 1.252 98 P CA -0.572 62.736 63.100 0.346 0.000 0.811 98 P CB 1.653 33.559 31.700 0.345 0.000 1.035 99 K N -0.189 120.281 120.400 0.117 0.000 2.116 99 K HA -0.029 4.291 4.320 0.000 0.000 0.203 99 K C 0.688 177.289 176.600 0.003 0.000 1.052 99 K CA 0.846 57.160 56.287 0.046 0.000 0.952 99 K CB -0.087 32.442 32.500 0.049 0.000 0.729 99 K HN 0.491 nan 8.250 nan 0.000 0.446 100 D N 1.463 121.843 120.400 -0.033 0.000 2.352 100 D HA 0.003 4.643 4.640 0.000 0.000 0.245 100 D C 0.485 176.720 176.300 -0.108 0.000 1.224 100 D CA 0.114 54.054 54.000 -0.100 0.000 0.879 100 D CB 0.854 41.538 40.800 -0.194 0.000 1.057 100 D HN -0.175 nan 8.370 nan 0.000 0.491 101 K N 1.608 121.966 120.400 -0.070 0.000 2.442 101 K HA -0.078 4.242 4.320 0.000 0.000 0.198 101 K C 1.648 178.201 176.600 -0.078 0.000 1.042 101 K CA 0.388 56.642 56.287 -0.055 0.000 0.958 101 K CB -0.260 32.221 32.500 -0.032 0.000 0.766 101 K HN 0.448 nan 8.250 nan 0.000 0.474 102 S N -0.237 115.394 115.700 -0.115 0.000 2.522 102 S HA 0.054 4.524 4.470 0.000 0.000 0.227 102 S C 1.067 175.562 174.600 -0.176 0.000 0.986 102 S CA -0.145 57.983 58.200 -0.121 0.000 0.929 102 S CB -0.200 62.928 63.200 -0.119 0.000 0.769 102 S HN 0.081 nan 8.310 nan 0.000 0.529 103 L N 1.520 122.582 121.223 -0.269 0.000 2.431 103 L HA 0.487 4.827 4.340 0.000 0.000 0.260 103 L C 0.863 177.626 176.870 -0.179 0.000 1.098 103 L CA -1.294 53.286 54.840 -0.432 0.000 0.800 103 L CB 0.804 42.285 42.059 -0.963 0.000 1.210 103 L HN 0.412 nan 8.230 nan 0.000 0.465 104 C N -1.090 118.171 119.300 -0.064 0.000 2.325 104 C HA 0.853 5.313 4.460 0.000 0.000 0.370 104 C C 0.608 175.798 174.990 0.334 0.000 1.217 104 C CA -0.686 58.421 59.018 0.148 0.000 2.254 104 C CB 0.460 28.314 27.740 0.190 0.000 2.282 104 C HN 0.819 nan 8.230 nan 0.000 0.564 105 G N -0.064 108.908 108.800 0.286 0.000 2.437 105 G HA2 0.577 4.537 3.960 0.000 0.000 0.319 105 G HA3 0.577 4.537 3.960 0.000 0.000 0.319 105 G C -1.418 173.688 174.900 0.343 0.000 1.158 105 G CA -0.544 44.771 45.100 0.358 0.000 0.899 105 G HN 0.988 nan 8.290 nan 0.000 0.502 106 L N 0.925 122.381 121.223 0.388 0.000 2.333 106 L HA 0.636 4.976 4.340 0.000 0.000 0.280 106 L C -0.569 176.384 176.870 0.139 0.000 1.004 106 L CA -0.703 54.296 54.840 0.264 0.000 0.820 106 L CB 1.402 43.673 42.059 0.354 0.000 1.247 106 L HN 0.398 nan 8.230 nan 0.000 0.416 107 I N 5.923 126.547 120.570 0.091 0.000 2.336 107 I HA 0.422 4.592 4.170 0.000 0.000 0.292 107 I C -0.275 175.867 176.117 0.041 0.000 0.991 107 I CA -0.325 61.007 61.300 0.054 0.000 1.227 107 I CB 1.407 39.435 38.000 0.046 0.000 1.366 107 I HN 0.482 nan 8.210 nan 0.000 0.466 108 M N 6.200 125.819 119.600 0.031 0.000 2.535 108 M HA 0.455 4.935 4.480 0.000 0.000 0.314 108 M C -0.537 175.782 176.300 0.032 0.000 1.153 108 M CA -0.607 54.711 55.300 0.029 0.000 0.924 108 M CB 2.272 34.889 32.600 0.027 0.000 1.710 108 M HN 0.538 nan 8.290 nan 0.000 0.451 109 E N 1.954 122.179 120.200 0.042 0.000 2.317 109 E HA 0.592 4.942 4.350 0.000 0.000 0.270 109 E C -2.101 174.573 176.600 0.123 0.000 0.885 109 E CA -0.627 55.803 56.400 0.051 0.000 0.760 109 E CB 3.117 32.820 29.700 0.006 0.000 1.227 109 E HN 0.618 nan 8.360 nan 0.000 0.434 110 Y N 0.662 120.943 120.300 -0.031 0.000 2.571 110 Y HA 0.373 4.923 4.550 0.000 0.000 0.341 110 Y C -1.691 174.192 175.900 -0.028 0.000 1.076 110 Y CA -0.603 57.479 58.100 -0.030 0.000 1.029 110 Y CB 1.736 40.182 38.460 -0.024 0.000 1.308 110 Y HN 0.713 nan 8.280 nan 0.000 0.461 111 E N 3.081 122.726 120.200 -0.925 0.000 2.392 111 E HA 0.736 5.086 4.350 0.000 0.000 0.279 111 E C -1.441 174.657 176.600 -0.837 0.000 0.964 111 E CA -0.659 55.369 56.400 -0.620 0.000 0.777 111 E CB 1.924 31.422 29.700 -0.338 0.000 1.249 111 E HN 1.107 nan 8.360 nan 0.000 0.449 112 G N 0.986 109.547 108.800 -0.400 0.000 2.328 112 G HA2 0.278 4.238 3.960 0.000 0.000 0.295 112 G HA3 0.278 4.238 3.960 0.000 0.000 0.295 112 G C -1.487 173.374 174.900 -0.064 0.000 1.413 112 G CA -1.012 43.946 45.100 -0.237 0.000 0.817 112 G HN 0.312 nan 8.290 nan 0.000 0.546 113 K N 0.579 120.965 120.400 -0.023 0.000 2.155 113 K HA 0.462 4.783 4.320 0.000 0.000 0.240 113 K C 0.060 176.682 176.600 0.037 0.000 1.193 113 K CA -0.123 56.170 56.287 0.009 0.000 1.104 113 K CB -0.452 32.051 32.500 0.006 0.000 1.558 113 K HN 0.757 nan 8.250 nan 0.000 0.313 114 C N -1.920 117.411 119.300 0.053 0.000 3.316 114 C HA 0.600 5.060 4.460 0.000 0.000 0.360 114 C C 0.320 175.348 174.990 0.063 0.000 1.560 114 C CA -1.239 57.819 59.018 0.068 0.000 1.229 114 C CB 0.990 28.797 27.740 0.111 0.000 1.823 114 C HN 0.576 nan 8.230 nan 0.000 0.440 115 S N 0.391 116.125 115.700 0.056 0.000 2.645 115 S HA 0.275 4.745 4.470 0.000 0.000 0.266 115 S C 0.853 175.488 174.600 0.058 0.000 1.258 115 S CA 0.140 58.368 58.200 0.046 0.000 0.990 115 S CB 0.825 64.043 63.200 0.031 0.000 0.967 115 S HN 1.113 nan 8.310 nan 0.000 0.556 116 K N 1.025 121.455 120.400 0.049 0.000 2.097 116 K HA -0.131 4.189 4.320 0.000 0.000 0.206 116 K C 1.858 178.483 176.600 0.042 0.000 1.049 116 K CA 1.385 57.703 56.287 0.051 0.000 0.933 116 K CB -0.273 32.252 32.500 0.041 0.000 0.717 116 K HN 0.669 nan 8.250 nan 0.000 0.442 117 K N 0.584 121.001 120.400 0.029 0.000 2.026 117 K HA -0.186 4.134 4.320 0.000 0.000 0.208 117 K C 2.190 178.796 176.600 0.010 0.000 1.048 117 K CA 1.736 58.032 56.287 0.015 0.000 0.929 117 K CB -0.104 32.402 32.500 0.009 0.000 0.713 117 K HN 0.288 nan 8.250 nan 0.000 0.439 118 E N 0.793 121.004 120.200 0.019 0.000 2.072 118 E HA -0.188 4.162 4.350 0.000 0.000 0.191 118 E C 1.992 178.591 176.600 -0.001 0.000 0.985 118 E CA 0.989 57.392 56.400 0.006 0.000 0.801 118 E CB -0.029 29.687 29.700 0.028 0.000 0.750 118 E HN 0.318 nan 8.360 nan 0.000 0.452 119 A N 1.162 124.030 122.820 0.081 0.000 1.883 119 A HA -0.262 4.058 4.320 0.000 0.000 0.217 119 A C 2.067 179.682 177.584 0.051 0.000 1.186 119 A CA 1.837 53.975 52.037 0.169 0.000 0.624 119 A CB -0.640 18.505 19.000 0.241 0.000 0.822 119 A HN 0.435 nan 8.150 nan 0.000 0.444 120 E N -0.344 119.874 120.200 0.030 0.000 2.072 120 E HA -0.222 4.128 4.350 0.000 0.000 0.191 120 E C 2.088 178.664 176.600 -0.041 0.000 0.985 120 E CA 1.445 57.846 56.400 0.002 0.000 0.801 120 E CB -0.121 29.583 29.700 0.006 0.000 0.750 120 E HN 0.620 nan 8.360 nan 0.000 0.452 121 K N -0.312 120.056 120.400 -0.053 0.000 2.032 121 K HA -0.143 4.177 4.320 0.000 0.000 0.209 121 K C 2.020 178.547 176.600 -0.122 0.000 1.048 121 K CA 1.903 58.147 56.287 -0.072 0.000 0.927 121 K CB -0.100 32.362 32.500 -0.062 0.000 0.712 121 K HN 0.084 nan 8.250 nan 0.000 0.441 122 T N 0.545 114.976 114.554 -0.205 0.000 2.708 122 T HA -0.131 4.219 4.350 0.000 0.000 0.266 122 T C 1.761 176.291 174.700 -0.283 0.000 1.037 122 T CA 1.324 63.217 62.100 -0.344 0.000 1.146 122 T CB -0.242 68.176 68.868 -0.751 0.000 0.865 122 T HN 0.082 nan 8.240 nan 0.000 0.435 123 V N 1.407 121.195 119.914 -0.210 0.000 2.490 123 V HA -0.151 3.969 4.120 0.000 0.000 0.250 123 V C 2.537 178.595 176.094 -0.059 0.000 1.061 123 V CA 1.652 63.906 62.300 -0.078 0.000 1.064 123 V CB -0.419 31.418 31.823 0.023 0.000 0.670 123 V HN 0.380 nan 8.190 nan 0.000 0.461 124 R N -0.392 120.069 120.500 -0.066 0.000 2.092 124 R HA -0.169 4.171 4.340 0.000 0.000 0.231 124 R C 2.271 178.534 176.300 -0.061 0.000 1.119 124 R CA 1.622 57.688 56.100 -0.057 0.000 0.970 124 R CB -0.285 29.982 30.300 -0.054 0.000 0.864 124 R HN 0.508 nan 8.270 nan 0.000 0.440 125 E N 0.983 121.139 120.200 -0.073 0.000 2.110 125 E HA -0.148 4.202 4.350 0.000 0.000 0.193 125 E C 1.830 178.400 176.600 -0.051 0.000 0.988 125 E CA 1.458 57.820 56.400 -0.065 0.000 0.804 125 E CB -0.028 29.622 29.700 -0.082 0.000 0.745 125 E HN 0.207 nan 8.360 nan 0.000 0.458 126 M N -0.445 119.120 119.600 -0.059 0.000 2.159 126 M HA -0.106 4.374 4.480 0.000 0.000 0.263 126 M C 2.250 178.548 176.300 -0.005 0.000 1.063 126 M CA 1.577 56.858 55.300 -0.032 0.000 1.110 126 M CB -0.177 32.405 32.600 -0.029 0.000 1.374 126 M HN 0.233 nan 8.290 nan 0.000 0.411 127 A N 0.265 123.079 122.820 -0.009 0.000 1.929 127 A HA -0.172 4.148 4.320 0.000 0.000 0.216 127 A C 2.119 179.715 177.584 0.021 0.000 1.176 127 A CA 1.771 53.813 52.037 0.009 0.000 0.628 127 A CB -0.549 18.432 19.000 -0.033 0.000 0.816 127 A HN 0.438 nan 8.150 nan 0.000 0.444 128 K N -0.131 120.261 120.400 -0.014 0.000 2.057 128 K HA -0.080 4.240 4.320 0.000 0.000 0.207 128 K C 1.753 178.389 176.600 0.059 0.000 1.049 128 K CA 1.609 57.898 56.287 0.004 0.000 0.931 128 K CB -0.332 32.157 32.500 -0.019 0.000 0.714 128 K HN 0.478 nan 8.250 nan 0.000 0.440 129 I N 0.643 121.230 120.570 0.029 0.000 2.226 129 I HA -0.199 3.971 4.170 0.000 0.000 0.245 129 I C 2.414 178.547 176.117 0.027 0.000 1.100 129 I CA 1.382 62.693 61.300 0.019 0.000 1.374 129 I CB -0.577 37.420 38.000 -0.005 0.000 1.057 129 I HN 0.416 nan 8.210 nan 0.000 0.413 130 G N 0.383 109.213 108.800 0.051 0.000 2.442 130 G HA2 -0.256 3.704 3.960 0.000 0.000 0.219 130 G HA3 -0.256 3.704 3.960 0.000 0.000 0.219 130 G C 1.503 176.410 174.900 0.012 0.000 1.141 130 G CA 0.522 45.639 45.100 0.028 0.000 0.763 130 G HN 0.215 nan 8.290 nan 0.000 0.554 131 F N 1.038 120.930 119.950 -0.097 0.000 2.259 131 F HA 0.143 4.670 4.527 0.001 0.000 0.298 131 F C 2.703 178.450 175.800 -0.089 0.000 1.088 131 F CA 1.006 58.956 58.000 -0.083 0.000 1.358 131 F CB -0.102 38.922 39.000 0.041 0.000 1.040 131 F HN 0.227 nan 8.300 nan 0.000 0.505 132 E N -0.466 119.791 120.200 0.094 0.000 2.106 132 E HA -0.225 4.125 4.350 0.000 0.000 0.192 132 E C 2.208 178.776 176.600 -0.054 0.000 0.984 132 E CA 1.305 57.723 56.400 0.030 0.000 0.806 132 E CB -0.229 29.489 29.700 0.031 0.000 0.750 132 E HN 0.390 nan 8.360 nan 0.000 0.458 133 M N 0.026 119.569 119.600 -0.095 0.000 2.213 133 M HA -0.130 4.350 4.480 0.000 0.000 0.263 133 M C 2.055 178.216 176.300 -0.232 0.000 1.062 133 M CA 1.382 56.600 55.300 -0.136 0.000 1.105 133 M CB -0.031 32.492 32.600 -0.129 0.000 1.385 133 M HN -0.051 nan 8.290 nan 0.000 0.417 134 R N -0.246 120.011 120.500 -0.406 0.000 2.240 134 R HA 0.097 4.438 4.340 0.000 0.000 0.203 134 R C 1.083 177.111 176.300 -0.453 0.000 1.011 134 R CA 0.608 56.286 56.100 -0.703 0.000 1.007 134 R CB 0.028 29.364 30.300 -1.607 0.000 0.911 134 R HN 0.546 nan 8.270 nan 0.000 0.468 135 G N 0.680 109.359 108.800 -0.202 0.000 2.221 135 G HA2 -0.204 3.756 3.960 0.000 0.000 0.265 135 G HA3 -0.204 3.756 3.960 0.000 0.000 0.265 135 G C -0.674 174.350 174.900 0.208 0.000 1.041 135 G CA -0.076 45.032 45.100 0.013 0.000 0.807 135 G HN 0.146 nan 8.290 nan 0.000 0.502 136 W N 0.477 121.725 121.300 -0.087 0.000 2.496 136 W HA 0.587 5.247 4.660 -0.001 0.000 0.327 136 W C 0.587 177.187 176.519 0.135 0.000 1.086 136 W CA -1.875 55.422 57.345 -0.080 0.000 1.222 136 W CB 0.636 29.853 29.460 -0.405 0.000 1.304 136 W HN 0.198 nan 8.180 nan 0.000 0.547 137 E N 2.158 122.563 120.200 0.343 0.000 2.299 137 E HA 0.128 4.478 4.350 0.000 0.000 0.272 137 E C -0.556 176.267 176.600 0.372 0.000 1.043 137 E CA -0.620 55.945 56.400 0.275 0.000 0.895 137 E CB 0.942 30.728 29.700 0.144 0.000 1.011 137 E HN 0.122 nan 8.360 nan 0.000 0.432 138 L N 3.665 125.059 121.223 0.284 0.000 2.290 138 L HA 0.085 4.425 4.340 0.000 0.000 0.284 138 L C 0.589 177.464 176.870 0.008 0.000 1.078 138 L CA 0.412 55.299 54.840 0.077 0.000 0.815 138 L CB 1.068 43.088 42.059 -0.064 0.000 1.162 138 L HN 0.508 nan 8.230 nan 0.000 0.435 139 D N 3.851 124.232 120.400 -0.032 0.000 2.146 139 D HA 0.042 4.682 4.640 0.000 0.000 0.209 139 D C 0.318 176.585 176.300 -0.056 0.000 0.973 139 D CA 1.204 55.190 54.000 -0.023 0.000 0.860 139 D CB 0.404 41.198 40.800 -0.010 0.000 1.015 139 D HN 0.660 nan 8.370 nan 0.000 0.465 140 R N -1.519 118.920 120.500 -0.101 0.000 2.752 140 R HA 0.470 4.810 4.340 0.000 0.000 0.277 140 R C -1.597 174.623 176.300 -0.134 0.000 1.024 140 R CA -0.823 55.220 56.100 -0.095 0.000 0.866 140 R CB 0.242 30.508 30.300 -0.056 0.000 1.278 140 R HN 0.014 nan 8.270 nan 0.000 0.473 141 I N 1.111 121.619 120.570 -0.104 0.000 2.466 141 I HA 0.340 4.510 4.170 0.000 0.000 0.289 141 I C -0.524 175.557 176.117 -0.060 0.000 1.026 141 I CA -0.982 60.257 61.300 -0.102 0.000 1.078 141 I CB 2.213 40.152 38.000 -0.103 0.000 1.249 141 I HN 0.445 nan 8.210 nan 0.000 0.429 142 E N 4.814 124.985 120.200 -0.048 0.000 2.204 142 E HA 0.623 4.973 4.350 0.000 0.000 0.276 142 E C -0.845 175.742 176.600 -0.022 0.000 0.974 142 E CA -0.297 56.087 56.400 -0.027 0.000 0.815 142 E CB 2.301 31.991 29.700 -0.017 0.000 1.119 142 E HN 0.694 nan 8.360 nan 0.000 0.393 143 S N 1.950 117.641 115.700 -0.015 0.000 2.638 143 S HA 0.778 5.249 4.470 0.000 0.000 0.274 143 S C -0.557 174.041 174.600 -0.004 0.000 1.157 143 S CA -0.890 57.303 58.200 -0.010 0.000 0.826 143 S CB 1.720 64.911 63.200 -0.014 0.000 1.139 143 S HN 0.498 nan 8.310 nan 0.000 0.474 144 I N -0.059 120.510 120.570 -0.001 0.000 2.841 144 I HA 0.776 4.946 4.170 0.000 0.000 0.298 144 I C -1.524 174.599 176.117 0.009 0.000 1.304 144 I CA -0.673 60.629 61.300 0.004 0.000 1.019 144 I CB 1.922 39.923 38.000 0.001 0.000 1.282 144 I HN 1.264 nan 8.210 nan 0.000 0.432 145 A N 5.108 127.938 122.820 0.018 0.000 2.609 145 A HA 0.861 5.181 4.320 0.000 0.000 0.291 145 A C -2.054 175.553 177.584 0.039 0.000 1.096 145 A CA -0.537 51.518 52.037 0.030 0.000 0.684 145 A CB 2.042 21.066 19.000 0.040 0.000 1.282 145 A HN 0.759 nan 8.150 nan 0.000 0.412 146 V N 0.451 120.396 119.914 0.052 0.000 3.012 146 V HA 0.728 4.848 4.120 0.000 0.000 0.307 146 V C -1.425 174.718 176.094 0.082 0.000 1.166 146 V CA -0.243 62.098 62.300 0.067 0.000 0.974 146 V CB 2.060 33.931 31.823 0.081 0.000 1.040 146 V HN 1.242 nan 8.190 nan 0.000 0.428 147 E N 4.023 124.276 120.200 0.087 0.000 2.312 147 E HA 0.695 5.045 4.350 0.000 0.000 0.267 147 E C -1.561 175.122 176.600 0.137 0.000 0.894 147 E CA -0.862 55.595 56.400 0.096 0.000 0.773 147 E CB 2.556 32.292 29.700 0.061 0.000 1.241 147 E HN 0.834 nan 8.360 nan 0.000 0.432 148 H N 0.250 119.340 119.070 0.034 0.000 2.771 148 H HA 0.352 4.908 4.556 0.000 0.000 0.361 148 H C -1.477 173.865 175.328 0.024 0.000 1.108 148 H CA -0.493 55.574 56.048 0.030 0.000 1.201 148 H CB 2.338 32.123 29.762 0.038 0.000 1.681 148 H HN 0.503 nan 8.280 nan 0.000 0.534 149 T N 5.135 119.429 114.554 -0.434 0.000 2.781 149 T HA 0.220 4.570 4.350 0.000 0.000 0.305 149 T C -0.266 174.274 174.700 -0.266 0.000 1.001 149 T CA -0.646 61.315 62.100 -0.231 0.000 0.950 149 T CB 0.399 69.164 68.868 -0.171 0.000 0.955 149 T HN 0.368 nan 8.240 nan 0.000 0.471 150 V N 4.702 124.624 119.914 0.014 0.000 2.557 150 V HA 0.000 4.120 4.120 0.000 0.000 0.301 150 V C 1.342 177.462 176.094 0.043 0.000 1.026 150 V CA 0.608 62.979 62.300 0.119 0.000 1.137 150 V CB 0.248 32.143 31.823 0.121 0.000 0.917 150 V HN 0.911 nan 8.190 nan 0.000 0.484 151 E N 3.352 123.594 120.200 0.071 0.000 2.110 151 E HA -0.003 4.347 4.350 0.000 0.000 0.193 151 E C 1.480 178.105 176.600 0.041 0.000 0.950 151 E CA 0.485 56.907 56.400 0.036 0.000 0.840 151 E CB 0.282 30.005 29.700 0.038 0.000 0.809 151 E HN 0.575 nan 8.360 nan 0.000 0.465 152 K N -0.428 120.005 120.400 0.056 0.000 2.585 152 K HA 0.341 4.661 4.320 0.000 0.000 0.198 152 K C -0.699 175.927 176.600 0.043 0.000 1.403 152 K CA 0.201 56.512 56.287 0.040 0.000 1.021 152 K CB 1.077 33.595 32.500 0.030 0.000 1.558 152 K HN -0.001 nan 8.250 nan 0.000 0.524 153 L N 0.840 122.095 121.223 0.053 0.000 2.661 153 L HA 0.647 4.987 4.340 0.000 0.000 0.263 153 L C -1.162 175.728 176.870 0.035 0.000 0.956 153 L CA -0.577 54.287 54.840 0.040 0.000 0.918 153 L CB 1.662 43.733 42.059 0.019 0.000 1.280 153 L HN 0.281 nan 8.230 nan 0.000 0.416 154 G N 1.990 110.810 108.800 0.033 0.000 2.630 154 G HA2 0.663 4.624 3.960 0.000 0.000 0.296 154 G HA3 0.663 4.624 3.960 0.000 0.000 0.296 154 G C -1.904 172.914 174.900 -0.137 0.000 1.285 154 G CA -0.614 44.424 45.100 -0.105 0.000 0.958 154 G HN 0.655 nan 8.290 nan 0.000 0.479 155 C N 0.265 119.391 119.300 -0.290 0.000 2.608 155 C HA 0.854 5.314 4.460 0.000 0.000 0.325 155 C C 0.091 175.023 174.990 -0.097 0.000 1.147 155 C CA -0.056 58.901 59.018 -0.102 0.000 1.359 155 C CB 0.275 27.991 27.740 -0.040 0.000 1.912 155 C HN 1.217 nan 8.230 nan 0.000 0.466 156 A N 4.714 127.568 122.820 0.057 0.000 2.317 156 A HA 0.888 5.208 4.320 0.000 0.000 0.327 156 A C -1.174 176.556 177.584 0.244 0.000 1.178 156 A CA -0.361 51.748 52.037 0.120 0.000 0.817 156 A CB 0.769 19.836 19.000 0.112 0.000 1.189 156 A HN 1.374 nan 8.150 nan 0.000 0.489 157 F N 1.813 121.794 119.950 0.051 0.000 2.581 157 F HA 0.692 5.219 4.527 0.000 0.000 0.311 157 F C -0.395 175.443 175.800 0.063 0.000 1.113 157 F CA -0.225 57.820 58.000 0.075 0.000 0.935 157 F CB 1.767 40.767 39.000 0.001 0.000 1.232 157 F HN 0.864 nan 8.300 nan 0.000 0.445 158 A N 4.079 126.512 122.820 -0.645 0.000 2.422 158 A HA 0.995 5.315 4.320 0.000 0.000 0.302 158 A C -1.697 175.480 177.584 -0.678 0.000 1.041 158 A CA -0.074 51.669 52.037 -0.490 0.000 0.708 158 A CB 1.356 20.256 19.000 -0.168 0.000 1.257 158 A HN 1.713 nan 8.150 nan 0.000 0.414 159 A N 0.469 123.025 122.820 -0.440 0.000 2.594 159 A HA 0.931 5.251 4.320 0.000 0.000 0.291 159 A C -0.556 176.999 177.584 -0.048 0.000 1.105 159 A CA -0.028 51.873 52.037 -0.225 0.000 0.694 159 A CB 1.397 20.280 19.000 -0.195 0.000 1.291 159 A HN 2.467 nan 8.150 nan 0.000 0.410 160 A N 0.538 123.370 122.820 0.020 0.000 2.323 160 A HA 0.731 5.051 4.320 0.000 0.000 0.305 160 A C 0.017 177.645 177.584 0.074 0.000 1.275 160 A CA 0.219 52.279 52.037 0.039 0.000 0.804 160 A CB 0.265 19.285 19.000 0.035 0.000 1.152 160 A HN 2.245 nan 8.150 nan 0.000 0.487 161 A N 3.322 126.187 122.820 0.075 0.000 2.289 161 A HA 0.663 4.983 4.320 0.000 0.000 0.298 161 A C -0.240 177.409 177.584 0.109 0.000 1.208 161 A CA -0.324 51.770 52.037 0.095 0.000 0.845 161 A CB 0.150 19.188 19.000 0.064 0.000 1.125 161 A HN 0.820 nan 8.150 nan 0.000 0.517 162 L N 3.065 124.367 121.223 0.132 0.000 2.292 162 L HA 0.458 4.798 4.340 0.000 0.000 0.284 162 L C 0.134 177.143 176.870 0.231 0.000 1.065 162 L CA -0.292 54.611 54.840 0.105 0.000 0.806 162 L CB 0.954 43.039 42.059 0.042 0.000 1.175 162 L HN 0.881 nan 8.230 nan 0.000 0.431 163 W N 2.384 123.567 121.300 -0.196 0.000 3.305 163 W HA 0.411 5.072 4.660 0.000 0.000 0.398 163 W C -1.647 174.598 176.519 -0.456 0.000 1.077 163 W CA -0.610 56.610 57.345 -0.208 0.000 1.137 163 W CB 1.908 31.376 29.460 0.013 0.000 1.501 163 W HN 0.171 nan 8.180 nan 0.000 0.612 164 Y N 1.711 121.697 120.300 -0.523 0.000 2.570 164 Y HA 0.417 4.967 4.550 0.000 0.000 0.345 164 Y C 0.124 175.946 175.900 -0.129 0.000 1.014 164 Y CA -0.802 57.073 58.100 -0.374 0.000 1.063 164 Y CB 2.309 40.416 38.460 -0.589 0.000 1.272 164 Y HN 0.171 nan 8.280 nan 0.000 0.477 165 K N 0.000 120.450 120.400 0.084 0.000 2.780 165 K HA 0.000 4.320 4.320 0.000 0.000 0.191 165 K CA 0.000 56.337 56.287 0.084 0.000 0.838 165 K CB 0.000 32.547 32.500 0.078 0.000 1.064 165 K HN 0.000 nan 8.250 nan 0.000 0.543