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 3ep1_1_A DATA FIRST_RESID 74 DATA SEQUENCE LADSIVPRQQ WAAIEPRRQI KMNGRADEIF LWQTGPDTCS LMGXXXXXXX DATA SEQUENCE GcLQDSScTE QIVKALQDAD FKEGNDDIKY NFLIDQDGVI YEGRGWGVVG DATA SEQUENCE QHTKGRDSHS IGVAVIGDFG KKEPSQALQD ALSKLIICGQ AAEELSSGAR DATA SEQUENCE LRTTPAMSGQ AFYDMLDRcD GLcL 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 74 L HA 0.000 nan 4.340 nan 0.000 0.249 74 L C 0.000 176.864 176.870 -0.010 0.000 1.165 74 L CA 0.000 54.832 54.840 -0.013 0.000 0.813 74 L CB 0.000 42.052 42.059 -0.011 0.000 0.961 75 A N -0.456 122.360 122.820 -0.008 0.000 2.469 75 A HA 0.494 4.812 4.320 -0.003 0.000 0.245 75 A C 0.240 177.822 177.584 -0.002 0.000 1.221 75 A CA 0.499 52.534 52.037 -0.004 0.000 0.946 75 A CB -0.111 18.889 19.000 -0.002 0.000 1.049 75 A HN 0.644 nan 8.150 nan 0.000 0.529 76 D N 1.605 121.999 120.400 -0.008 0.000 2.304 76 D HA 0.315 4.953 4.640 -0.003 0.000 0.247 76 D C 0.621 176.917 176.300 -0.008 0.000 1.089 76 D CA 0.398 54.392 54.000 -0.010 0.000 0.910 76 D CB 1.533 42.321 40.800 -0.021 0.000 1.199 76 D HN 0.365 nan 8.370 nan 0.000 0.426 77 S N 0.951 116.652 115.700 0.002 0.000 2.632 77 S HA 0.350 4.818 4.470 -0.003 0.000 0.267 77 S C 0.492 175.094 174.600 0.004 0.000 1.276 77 S CA -0.813 57.396 58.200 0.016 0.000 0.998 77 S CB 0.677 63.898 63.200 0.034 0.000 0.953 77 S HN 0.362 nan 8.310 nan 0.000 0.547 78 I N 1.527 122.116 120.570 0.031 0.000 2.634 78 I HA 0.089 4.257 4.170 -0.003 0.000 0.284 78 I C -0.224 175.925 176.117 0.054 0.000 1.124 78 I CA -0.516 60.804 61.300 0.033 0.000 1.417 78 I CB 0.847 38.911 38.000 0.107 0.000 1.396 78 I HN 0.406 nan 8.210 nan 0.000 0.571 79 V N 9.032 128.956 119.914 0.017 0.000 2.439 79 V HA 0.108 4.226 4.120 -0.003 0.000 0.271 79 V C -1.671 174.578 176.094 0.258 0.000 1.040 79 V CA -1.261 61.105 62.300 0.109 0.000 1.002 79 V CB 0.105 31.968 31.823 0.067 0.000 1.000 79 V HN 0.623 nan 8.190 nan 0.000 0.477 80 P HA 0.167 nan 4.420 nan 0.000 0.272 80 P C 0.637 178.007 177.300 0.118 0.000 1.230 80 P CA -0.309 62.884 63.100 0.155 0.000 0.788 80 P CB 1.065 32.812 31.700 0.078 0.000 0.949 81 R N 0.790 121.276 120.500 -0.025 0.000 2.113 81 R HA -0.232 4.106 4.340 -0.003 0.000 0.244 81 R C 2.457 178.297 176.300 -0.766 0.000 1.142 81 R CA 2.208 58.006 56.100 -0.504 0.000 0.953 81 R CB -0.661 29.426 30.300 -0.355 0.000 0.860 81 R HN 0.601 nan 8.270 nan 0.000 0.438 82 Q N 0.706 120.300 119.800 -0.343 0.000 2.291 82 Q HA -0.220 4.118 4.340 -0.003 0.000 0.206 82 Q C 1.974 177.881 176.000 -0.155 0.000 0.976 82 Q CA 1.374 57.027 55.803 -0.249 0.000 0.875 82 Q CB 0.104 28.767 28.738 -0.125 0.000 0.927 82 Q HN 0.361 nan 8.270 nan 0.000 0.450 83 Q N -0.471 119.292 119.800 -0.063 0.000 2.230 83 Q HA -0.099 4.238 4.340 -0.003 0.000 0.202 83 Q C 0.678 176.783 176.000 0.176 0.000 0.963 83 Q CA 1.237 57.089 55.803 0.083 0.000 0.866 83 Q CB 0.105 28.943 28.738 0.167 0.000 0.931 83 Q HN 0.682 nan 8.270 nan 0.000 0.452 84 W N -1.784 119.565 121.300 0.081 0.000 3.067 84 W HA 0.614 5.271 4.660 -0.005 0.000 0.417 84 W C 0.003 176.540 176.519 0.030 0.000 1.029 84 W CA -0.207 57.170 57.345 0.053 0.000 1.992 84 W CB -0.501 28.977 29.460 0.028 0.000 1.122 84 W HN 0.082 nan 8.180 nan 0.000 0.681 85 A N 0.970 123.728 122.820 -0.103 0.000 2.739 85 A HA 0.024 4.342 4.320 -0.003 0.000 0.296 85 A C 0.761 178.186 177.584 -0.266 0.000 1.488 85 A CA 0.926 52.883 52.037 -0.132 0.000 0.746 85 A CB -1.901 17.106 19.000 0.011 0.000 1.047 85 A HN 0.967 nan 8.150 nan 0.000 0.477 86 A N -0.307 122.070 122.820 -0.737 0.000 2.462 86 A HA 0.596 4.914 4.320 -0.003 0.000 0.243 86 A C 0.469 177.876 177.584 -0.294 0.000 1.076 86 A CA 0.290 51.831 52.037 -0.825 0.000 0.773 86 A CB 0.166 18.246 19.000 -1.533 0.000 1.010 86 A HN 0.999 nan 8.150 nan 0.000 0.493 87 I N 1.524 122.062 120.570 -0.053 0.000 2.440 87 I HA 0.163 4.331 4.170 -0.003 0.000 0.294 87 I C 0.975 177.135 176.117 0.072 0.000 0.995 87 I CA -0.456 60.866 61.300 0.037 0.000 1.306 87 I CB 1.266 39.345 38.000 0.131 0.000 1.407 87 I HN 0.912 nan 8.210 nan 0.000 0.501 88 E N 6.299 126.510 120.200 0.018 0.000 2.436 88 E HA 0.133 4.481 4.350 -0.003 0.000 0.262 88 E C -2.469 174.207 176.600 0.127 0.000 1.063 88 E CA -1.410 55.010 56.400 0.032 0.000 0.944 88 E CB -0.290 29.407 29.700 -0.004 0.000 0.950 88 E HN 0.238 nan 8.360 nan 0.000 0.444 89 P HA 0.046 nan 4.420 nan 0.000 0.271 89 P C 0.012 177.387 177.300 0.126 0.000 1.218 89 P CA -0.313 62.892 63.100 0.176 0.000 0.780 89 P CB 0.676 32.428 31.700 0.088 0.000 0.901 90 R N 1.494 122.095 120.500 0.168 0.000 2.073 90 R HA -0.072 4.266 4.340 -0.003 0.000 0.234 90 R C 0.824 177.147 176.300 0.038 0.000 1.134 90 R CA 1.414 57.550 56.100 0.061 0.000 0.952 90 R CB -0.118 30.227 30.300 0.075 0.000 0.850 90 R HN 0.596 nan 8.270 nan 0.000 0.433 91 R N 0.141 120.670 120.500 0.049 0.000 2.668 91 R HA 0.272 4.610 4.340 -0.003 0.000 0.272 91 R C -1.569 174.746 176.300 0.025 0.000 1.019 91 R CA -0.784 55.331 56.100 0.026 0.000 0.894 91 R CB 1.373 31.682 30.300 0.015 0.000 1.228 91 R HN -0.087 nan 8.270 nan 0.000 0.460 92 Q N 3.710 123.521 119.800 0.018 0.000 2.357 92 Q HA 0.397 4.735 4.340 -0.003 0.000 0.266 92 Q C -1.197 174.810 176.000 0.012 0.000 1.021 92 Q CA -0.647 55.165 55.803 0.016 0.000 0.784 92 Q CB 1.420 30.169 28.738 0.019 0.000 1.243 92 Q HN 0.675 nan 8.270 nan 0.000 0.465 93 I N 4.477 125.051 120.570 0.007 0.000 2.304 93 I HA 0.279 4.446 4.170 -0.003 0.000 0.291 93 I C 0.147 176.273 176.117 0.015 0.000 1.018 93 I CA -0.610 60.693 61.300 0.006 0.000 1.260 93 I CB 1.143 39.138 38.000 -0.009 0.000 1.390 93 I HN 0.477 nan 8.210 nan 0.000 0.475 94 K N 5.884 126.299 120.400 0.025 0.000 2.230 94 K HA 0.337 4.655 4.320 -0.003 0.000 0.253 94 K C -0.285 176.340 176.600 0.042 0.000 1.008 94 K CA -0.269 56.043 56.287 0.041 0.000 0.910 94 K CB 0.905 33.431 32.500 0.044 0.000 0.994 94 K HN 0.531 nan 8.250 nan 0.000 0.495 95 M N 1.873 121.512 119.600 0.066 0.000 2.167 95 M HA 0.167 4.645 4.480 -0.003 0.000 0.333 95 M C -0.632 175.728 176.300 0.100 0.000 1.030 95 M CA -0.060 55.284 55.300 0.075 0.000 0.963 95 M CB 0.969 33.632 32.600 0.104 0.000 1.589 95 M HN 0.732 nan 8.290 nan 0.000 0.431 96 N N 3.666 122.435 118.700 0.114 0.000 2.401 96 N HA 0.581 5.319 4.740 -0.003 0.000 0.255 96 N C 0.268 175.880 175.510 0.171 0.000 1.110 96 N CA 0.274 53.402 53.050 0.130 0.000 0.949 96 N CB 0.336 38.901 38.487 0.130 0.000 1.110 96 N HN 1.155 nan 8.380 nan 0.000 0.490 97 G N 0.530 109.400 108.800 0.116 0.000 2.699 97 G HA2 -0.060 3.898 3.960 -0.003 0.000 0.686 97 G HA3 -0.060 3.898 3.960 -0.003 0.000 0.686 97 G C -0.183 174.786 174.900 0.114 0.000 1.301 97 G CA -0.571 44.586 45.100 0.096 0.000 0.816 97 G HN 0.997 nan 8.290 nan 0.000 0.595 98 R N -0.114 120.428 120.500 0.070 0.000 2.801 98 R HA 0.599 4.937 4.340 -0.003 0.000 0.273 98 R C 1.023 177.394 176.300 0.118 0.000 1.080 98 R CA 0.562 56.703 56.100 0.068 0.000 1.197 98 R CB 0.221 30.530 30.300 0.014 0.000 1.109 98 R HN 1.441 nan 8.270 nan 0.000 0.535 99 A N 1.216 124.114 122.820 0.130 0.000 2.301 99 A HA 0.186 4.504 4.320 -0.003 0.000 0.312 99 A C -0.122 177.519 177.584 0.095 0.000 1.182 99 A CA -0.633 51.502 52.037 0.164 0.000 0.826 99 A CB 0.455 19.586 19.000 0.218 0.000 1.134 99 A HN 0.881 nan 8.150 nan 0.000 0.501 100 D N 1.359 121.807 120.400 0.080 0.000 2.369 100 D HA 0.028 4.666 4.640 -0.003 0.000 0.211 100 D C 0.029 176.320 176.300 -0.016 0.000 1.077 100 D CA 0.311 54.327 54.000 0.026 0.000 0.842 100 D CB 0.298 41.109 40.800 0.019 0.000 0.947 100 D HN 0.756 nan 8.370 nan 0.000 0.509 101 E N 0.150 120.324 120.200 -0.044 0.000 2.343 101 E HA 0.508 4.856 4.350 -0.003 0.000 0.278 101 E C -1.477 174.950 176.600 -0.287 0.000 0.910 101 E CA -0.998 55.279 56.400 -0.206 0.000 0.757 101 E CB 1.573 31.073 29.700 -0.335 0.000 1.218 101 E HN -0.178 nan 8.360 nan 0.000 0.435 102 I N 2.095 122.477 120.570 -0.314 0.000 2.362 102 I HA 0.302 4.470 4.170 -0.003 0.000 0.289 102 I C -1.028 174.902 176.117 -0.312 0.000 0.994 102 I CA -0.432 60.741 61.300 -0.211 0.000 1.158 102 I CB 0.604 38.563 38.000 -0.067 0.000 1.315 102 I HN 0.433 nan 8.210 nan 0.000 0.451 103 F N 6.410 126.415 119.950 0.093 0.000 2.405 103 F HA 0.457 4.983 4.527 -0.001 0.000 0.355 103 F C 0.114 175.962 175.800 0.080 0.000 1.121 103 F CA -0.576 57.491 58.000 0.111 0.000 1.112 103 F CB 0.800 39.996 39.000 0.327 0.000 1.126 103 F HN 0.165 nan 8.300 nan 0.000 0.481 104 L N 3.591 124.858 121.223 0.073 0.000 2.275 104 L HA 0.362 4.700 4.340 -0.003 0.000 0.288 104 L C -1.221 175.535 176.870 -0.190 0.000 1.046 104 L CA -0.407 54.375 54.840 -0.096 0.000 0.805 104 L CB 0.902 42.750 42.059 -0.351 0.000 1.193 104 L HN 0.633 nan 8.230 nan 0.000 0.426 105 W N 2.524 123.766 121.300 -0.096 0.000 2.915 105 W HA 0.414 5.073 4.660 -0.003 0.000 0.337 105 W C -0.484 175.975 176.519 -0.100 0.000 1.102 105 W CA -0.552 56.768 57.345 -0.042 0.000 1.224 105 W CB 1.628 31.143 29.460 0.093 0.000 1.416 105 W HN 0.369 nan 8.180 nan 0.000 0.503 106 Q N 0.033 119.976 119.800 0.239 0.000 2.222 106 Q HA 0.392 4.729 4.340 -0.003 0.000 0.252 106 Q C 0.740 176.841 176.000 0.168 0.000 0.926 106 Q CA -0.224 55.715 55.803 0.228 0.000 0.899 106 Q CB 1.993 30.916 28.738 0.309 0.000 1.250 106 Q HN 0.597 nan 8.270 nan 0.000 0.441 107 T N -0.737 113.869 114.554 0.087 0.000 3.035 107 T HA 0.323 4.671 4.350 -0.003 0.000 0.268 107 T C 0.944 175.668 174.700 0.041 0.000 1.109 107 T CA 0.365 62.490 62.100 0.043 0.000 1.119 107 T CB -0.460 68.400 68.868 -0.015 0.000 0.900 107 T HN 1.233 nan 8.240 nan 0.000 0.503 108 G N 2.069 110.885 108.800 0.027 0.000 2.662 108 G HA2 -0.025 3.933 3.960 -0.003 0.000 0.686 108 G HA3 -0.025 3.933 3.960 -0.003 0.000 0.686 108 G C -2.116 172.747 174.900 -0.063 0.000 1.271 108 G CA -0.397 44.701 45.100 -0.003 0.000 0.816 108 G HN 0.085 nan 8.290 nan 0.000 0.608 109 P HA 0.037 nan 4.420 nan 0.000 0.218 109 P C 1.023 178.290 177.300 -0.055 0.000 1.149 109 P CA 2.235 65.287 63.100 -0.080 0.000 0.817 109 P CB -0.232 31.433 31.700 -0.057 0.000 0.785 110 D N -0.604 119.776 120.400 -0.033 0.000 2.344 110 D HA 0.060 4.698 4.640 -0.003 0.000 0.242 110 D C 1.520 177.804 176.300 -0.027 0.000 1.159 110 D CA 0.459 54.444 54.000 -0.024 0.000 0.859 110 D CB -1.148 39.645 40.800 -0.011 0.000 0.925 110 D HN 0.120 nan 8.370 nan 0.000 0.510 111 T N -0.971 113.559 114.554 -0.039 0.000 2.777 111 T HA -0.113 4.235 4.350 -0.003 0.000 0.266 111 T C 2.155 176.832 174.700 -0.039 0.000 1.040 111 T CA 1.070 63.146 62.100 -0.041 0.000 1.141 111 T CB -0.346 68.490 68.868 -0.054 0.000 0.868 111 T HN 0.683 nan 8.240 nan 0.000 0.444 112 C N 2.627 121.904 119.300 -0.038 0.000 2.460 112 C HA 0.108 4.566 4.460 -0.003 0.000 0.291 112 C C 1.357 176.333 174.990 -0.023 0.000 1.493 112 C CA -0.285 58.715 59.018 -0.031 0.000 1.748 112 C CB -1.774 25.949 27.740 -0.029 0.000 1.656 112 C HN 0.354 nan 8.230 nan 0.000 0.576 113 S N -0.554 115.133 115.700 -0.022 0.000 2.545 113 S HA 0.602 5.070 4.470 -0.003 0.000 0.275 113 S C 0.645 175.236 174.600 -0.015 0.000 1.299 113 S CA 0.531 58.722 58.200 -0.016 0.000 1.048 113 S CB 1.346 64.538 63.200 -0.013 0.000 0.938 113 S HN 0.805 nan 8.310 nan 0.000 0.496 114 L N -0.364 120.853 121.223 -0.010 0.000 1.575 114 L HA 0.161 4.499 4.340 -0.003 0.000 0.497 114 L C 1.566 178.433 176.870 -0.004 0.000 0.775 114 L CA 0.857 55.692 54.840 -0.007 0.000 2.734 114 L CB -1.961 40.090 42.059 -0.012 0.000 1.043 114 L HN 0.777 nan 8.230 nan 0.000 0.640 115 M N -1.342 118.254 119.600 -0.006 0.000 2.879 115 M HA 0.849 5.326 4.480 -0.003 0.000 0.241 115 M C 2.312 178.610 176.300 -0.004 0.000 1.523 115 M CA 2.218 57.516 55.300 -0.003 0.000 1.195 115 M CB 0.450 33.048 32.600 -0.003 0.000 1.277 115 M HN 2.796 nan 8.290 nan 0.000 0.557 125 c N 1.616 120.218 118.600 0.003 0.000 2.489 125 c HA 0.388 4.956 4.570 -0.003 0.000 0.279 125 c C 3.297 177.390 174.090 0.006 0.000 1.266 125 c CA 2.908 59.239 56.329 0.004 0.000 1.707 125 c CB -1.210 41.297 42.510 -0.005 0.000 2.059 125 c HN 0.925 nan 8.230 nan 0.000 0.481 126 L N 0.440 121.663 121.223 -0.001 0.000 2.450 126 L HA 0.177 4.515 4.340 -0.003 0.000 0.224 126 L C 1.915 178.801 176.870 0.028 0.000 1.149 126 L CA 2.595 57.438 54.840 0.004 0.000 0.816 126 L CB -2.369 39.682 42.059 -0.014 0.000 0.932 126 L HN 0.858 nan 8.230 nan 0.000 0.449 127 Q N -0.235 119.580 119.800 0.025 0.000 2.782 127 Q HA 0.495 4.833 4.340 -0.003 0.000 0.186 127 Q C 0.860 176.885 176.000 0.042 0.000 1.106 127 Q CA 0.350 56.174 55.803 0.035 0.000 0.757 127 Q CB -1.070 27.683 28.738 0.024 0.000 3.979 127 Q HN 1.258 nan 8.270 nan 0.000 0.389 128 D N -1.164 119.258 120.400 0.037 0.000 2.336 128 D HA 0.528 5.166 4.640 -0.003 0.000 0.249 128 D C 0.618 176.940 176.300 0.036 0.000 1.213 128 D CA 0.716 54.739 54.000 0.039 0.000 0.870 128 D CB -0.108 40.710 40.800 0.030 0.000 1.076 128 D HN 1.346 nan 8.370 nan 0.000 0.483 129 S N -0.036 115.691 115.700 0.045 0.000 1.972 129 S HA 0.392 4.860 4.470 -0.003 0.000 0.236 129 S C 1.246 175.877 174.600 0.052 0.000 0.881 129 S CA 1.252 59.477 58.200 0.040 0.000 1.563 129 S CB -0.273 62.946 63.200 0.030 0.000 1.099 129 S HN 1.783 nan 8.310 nan 0.000 0.505 130 S N -0.146 115.596 115.700 0.071 0.000 3.695 130 S HA -0.223 4.245 4.470 -0.003 0.000 0.310 130 S C 1.326 175.964 174.600 0.064 0.000 1.166 130 S CA 2.013 60.270 58.200 0.094 0.000 0.882 130 S CB -2.444 60.813 63.200 0.095 0.000 0.949 130 S HN 2.165 nan 8.310 nan 0.000 0.540 131 c N -0.743 117.880 118.600 0.039 0.000 2.563 131 c HA 0.306 4.874 4.570 -0.003 0.000 0.268 131 c C 2.546 176.628 174.090 -0.014 0.000 1.365 131 c CA 0.990 57.328 56.329 0.015 0.000 1.754 131 c CB -1.615 40.901 42.510 0.009 0.000 1.932 131 c HN 0.699 nan 8.230 nan 0.000 0.536 132 T N 1.165 115.714 114.554 -0.010 0.000 2.803 132 T HA -0.172 4.176 4.350 -0.003 0.000 0.269 132 T C 1.702 176.246 174.700 -0.260 0.000 1.052 132 T CA 2.184 64.230 62.100 -0.091 0.000 1.136 132 T CB -0.333 68.545 68.868 0.016 0.000 0.864 132 T HN 0.720 nan 8.240 nan 0.000 0.467 133 E N 0.636 120.756 120.200 -0.134 0.000 2.106 133 E HA -0.117 4.231 4.350 -0.003 0.000 0.192 133 E C 2.438 178.975 176.600 -0.104 0.000 0.984 133 E CA 0.815 57.126 56.400 -0.149 0.000 0.806 133 E CB 0.019 29.790 29.700 0.118 0.000 0.750 133 E HN 0.560 nan 8.360 nan 0.000 0.458 134 Q N -0.083 119.690 119.800 -0.045 0.000 2.224 134 Q HA -0.116 4.222 4.340 -0.003 0.000 0.203 134 Q C 2.139 178.096 176.000 -0.070 0.000 0.970 134 Q CA 0.809 56.603 55.803 -0.016 0.000 0.865 134 Q CB 0.071 28.811 28.738 0.002 0.000 0.922 134 Q HN 0.387 nan 8.270 nan 0.000 0.445 135 I N -0.138 120.350 120.570 -0.137 0.000 2.286 135 I HA -0.216 3.951 4.170 -0.003 0.000 0.245 135 I C 2.133 178.104 176.117 -0.244 0.000 1.104 135 I CA 0.653 61.858 61.300 -0.158 0.000 1.397 135 I CB -0.135 37.770 38.000 -0.158 0.000 1.072 135 I HN 0.018 nan 8.210 nan 0.000 0.417 136 V N 1.230 120.891 119.914 -0.422 0.000 2.343 136 V HA -0.308 3.810 4.120 -0.003 0.000 0.247 136 V C 2.535 178.316 176.094 -0.522 0.000 1.051 136 V CA 2.067 63.963 62.300 -0.673 0.000 1.036 136 V CB -0.692 30.395 31.823 -1.227 0.000 0.654 136 V HN 0.375 nan 8.190 nan 0.000 0.451 137 K N 1.259 121.547 120.400 -0.187 0.000 2.026 137 K HA -0.126 4.192 4.320 -0.003 0.000 0.208 137 K C 2.063 178.701 176.600 0.065 0.000 1.048 137 K CA 1.865 58.253 56.287 0.167 0.000 0.929 137 K CB -0.758 31.888 32.500 0.244 0.000 0.713 137 K HN 0.367 nan 8.250 nan 0.000 0.439 138 A N 0.671 123.485 122.820 -0.011 0.000 1.940 138 A HA -0.115 4.203 4.320 -0.003 0.000 0.219 138 A C 2.226 179.791 177.584 -0.033 0.000 1.176 138 A CA 1.676 53.707 52.037 -0.010 0.000 0.631 138 A CB -0.688 18.295 19.000 -0.029 0.000 0.814 138 A HN 0.346 nan 8.150 nan 0.000 0.446 139 L N -1.079 120.090 121.223 -0.091 0.000 2.027 139 L HA -0.237 4.101 4.340 -0.003 0.000 0.206 139 L C 2.900 179.706 176.870 -0.106 0.000 1.074 139 L CA 1.799 56.581 54.840 -0.097 0.000 0.745 139 L CB -0.544 41.437 42.059 -0.130 0.000 0.898 139 L HN 0.595 nan 8.230 nan 0.000 0.433 140 Q N 0.264 119.999 119.800 -0.108 0.000 2.045 140 Q HA -0.275 4.063 4.340 -0.003 0.000 0.206 140 Q C 1.772 177.689 176.000 -0.137 0.000 0.991 140 Q CA 2.234 57.945 55.803 -0.153 0.000 0.851 140 Q CB -0.014 28.773 28.738 0.081 0.000 0.911 140 Q HN 0.432 nan 8.270 nan 0.000 0.418 141 D N 0.134 120.574 120.400 0.066 0.000 2.116 141 D HA -0.200 4.438 4.640 -0.003 0.000 0.193 141 D C 1.715 178.075 176.300 0.099 0.000 0.998 141 D CA 1.602 55.702 54.000 0.168 0.000 0.836 141 D CB -0.383 40.494 40.800 0.128 0.000 0.951 141 D HN 0.452 nan 8.370 nan 0.000 0.449 142 A N 0.895 123.726 122.820 0.018 0.000 1.933 142 A HA -0.184 4.134 4.320 -0.003 0.000 0.218 142 A C 1.791 179.357 177.584 -0.029 0.000 1.175 142 A CA 1.758 53.794 52.037 -0.003 0.000 0.628 142 A CB -0.335 18.651 19.000 -0.024 0.000 0.814 142 A HN 0.046 nan 8.150 nan 0.000 0.444 143 D N -0.884 119.455 120.400 -0.102 0.000 2.144 143 D HA -0.069 4.569 4.640 -0.003 0.000 0.200 143 D C 1.528 177.780 176.300 -0.081 0.000 0.978 143 D CA 0.875 54.779 54.000 -0.159 0.000 0.833 143 D CB -0.416 40.214 40.800 -0.284 0.000 0.961 143 D HN 0.401 nan 8.370 nan 0.000 0.470 144 F N 1.579 121.515 119.950 -0.024 0.000 2.075 144 F HA -0.082 4.442 4.527 -0.006 0.000 0.297 144 F C 2.251 178.036 175.800 -0.025 0.000 1.113 144 F CA 0.937 58.925 58.000 -0.021 0.000 1.218 144 F CB -0.536 38.461 39.000 -0.006 0.000 0.984 144 F HN -0.110 nan 8.300 nan 0.000 0.472 145 K N 0.065 120.575 120.400 0.183 0.000 2.113 145 K HA -0.223 4.095 4.320 -0.003 0.000 0.208 145 K C 1.625 178.253 176.600 0.046 0.000 1.047 145 K CA 1.851 58.190 56.287 0.087 0.000 0.928 145 K CB -0.359 32.176 32.500 0.058 0.000 0.716 145 K HN 0.391 nan 8.250 nan 0.000 0.446 146 E N -0.864 119.352 120.200 0.027 0.000 2.502 146 E HA -0.005 4.343 4.350 -0.003 0.000 0.194 146 E C 0.805 177.403 176.600 -0.004 0.000 1.062 146 E CA 0.331 56.728 56.400 -0.005 0.000 0.867 146 E CB 0.407 30.085 29.700 -0.037 0.000 0.888 146 E HN 0.524 nan 8.360 nan 0.000 0.510 147 G N 1.367 110.185 108.800 0.029 0.000 2.176 147 G HA2 -0.202 3.756 3.960 -0.003 0.000 0.232 147 G HA3 -0.202 3.756 3.960 -0.003 0.000 0.232 147 G C 0.060 174.975 174.900 0.024 0.000 0.986 147 G CA -0.405 44.711 45.100 0.027 0.000 0.643 147 G HN 0.134 nan 8.290 nan 0.000 0.522 148 N N 0.807 119.512 118.700 0.009 0.000 2.444 148 N HA 0.245 4.983 4.740 -0.003 0.000 0.255 148 N C 0.525 176.069 175.510 0.056 0.000 1.255 148 N CA -0.049 52.982 53.050 -0.031 0.000 0.933 148 N CB 0.591 38.999 38.487 -0.131 0.000 1.143 148 N HN 0.034 nan 8.380 nan 0.000 0.453 149 D N -0.276 120.138 120.400 0.022 0.000 2.348 149 D HA -0.024 4.614 4.640 -0.003 0.000 0.216 149 D C 0.100 176.484 176.300 0.141 0.000 0.970 149 D CA 1.281 55.338 54.000 0.095 0.000 0.889 149 D CB 0.214 41.033 40.800 0.032 0.000 0.912 149 D HN 0.549 nan 8.370 nan 0.000 0.524 150 D N -1.810 118.531 120.400 -0.098 0.000 2.896 150 D HA 0.037 4.675 4.640 -0.003 0.000 0.326 150 D C -1.141 174.898 176.300 -0.434 0.000 1.348 150 D CA -0.728 53.064 54.000 -0.346 0.000 0.746 150 D CB 0.351 41.101 40.800 -0.084 0.000 1.307 150 D HN -0.130 nan 8.370 nan 0.000 0.447 151 I N 1.752 122.093 120.570 -0.383 0.000 2.845 151 I HA -0.045 4.123 4.170 -0.003 0.000 0.296 151 I C 1.336 177.301 176.117 -0.253 0.000 1.216 151 I CA 0.279 61.416 61.300 -0.271 0.000 1.438 151 I CB 0.448 38.381 38.000 -0.112 0.000 1.342 151 I HN 0.392 nan 8.210 nan 0.000 0.577 152 K N 5.523 125.700 120.400 -0.371 0.000 2.152 152 K HA -0.136 4.181 4.320 -0.003 0.000 0.206 152 K C -0.380 175.902 176.600 -0.531 0.000 1.048 152 K CA 1.316 57.263 56.287 -0.567 0.000 0.933 152 K CB -0.167 31.763 32.500 -0.949 0.000 0.721 152 K HN 0.462 nan 8.250 nan 0.000 0.447 153 Y N 0.261 120.512 120.300 -0.083 0.000 2.403 153 Y HA 0.175 4.723 4.550 -0.003 0.000 0.323 153 Y C 1.343 177.166 175.900 -0.129 0.000 1.226 153 Y CA -1.000 57.055 58.100 -0.076 0.000 1.235 153 Y CB 0.553 38.949 38.460 -0.106 0.000 1.248 153 Y HN -0.133 nan 8.280 nan 0.000 0.489 154 N N 0.608 119.306 118.700 -0.003 0.000 2.300 154 N HA 0.017 4.755 4.740 -0.003 0.000 0.179 154 N C -0.827 174.215 175.510 -0.780 0.000 1.016 154 N CA 1.182 54.039 53.050 -0.322 0.000 0.876 154 N CB 0.226 38.596 38.487 -0.195 0.000 0.979 154 N HN 0.424 nan 8.380 nan 0.000 0.432 155 F N -0.610 119.298 119.950 -0.070 0.000 2.668 155 F HA 0.462 4.987 4.527 -0.003 0.000 0.309 155 F C -1.094 174.664 175.800 -0.069 0.000 1.117 155 F CA -1.029 56.913 58.000 -0.098 0.000 0.951 155 F CB 1.358 40.234 39.000 -0.207 0.000 1.323 155 F HN -0.348 nan 8.300 nan 0.000 0.451 156 L N 2.640 123.965 121.223 0.170 0.000 2.434 156 L HA 0.695 5.032 4.340 -0.003 0.000 0.260 156 L C -1.116 175.850 176.870 0.159 0.000 0.983 156 L CA -0.361 54.515 54.840 0.060 0.000 0.820 156 L CB 2.342 44.370 42.059 -0.052 0.000 1.361 156 L HN 0.389 nan 8.230 nan 0.000 0.410 157 I N 1.236 121.871 120.570 0.108 0.000 2.533 157 I HA 0.404 4.572 4.170 -0.003 0.000 0.290 157 I C -1.078 175.129 176.117 0.150 0.000 1.056 157 I CA -0.758 60.614 61.300 0.120 0.000 1.057 157 I CB 2.080 40.111 38.000 0.052 0.000 1.240 157 I HN 0.667 nan 8.210 nan 0.000 0.423 158 D N 3.912 124.425 120.400 0.187 0.000 2.437 158 D HA 0.171 4.809 4.640 -0.003 0.000 0.259 158 D C 0.415 176.797 176.300 0.137 0.000 1.118 158 D CA -0.561 53.546 54.000 0.179 0.000 1.017 158 D CB 0.725 41.658 40.800 0.222 0.000 1.120 158 D HN 0.492 nan 8.370 nan 0.000 0.541 159 Q N -0.979 118.907 119.800 0.145 0.000 2.500 159 Q HA -0.050 4.287 4.340 -0.003 0.000 0.213 159 Q C 0.063 176.105 176.000 0.070 0.000 0.974 159 Q CA 0.818 56.696 55.803 0.125 0.000 0.918 159 Q CB 0.064 28.890 28.738 0.147 0.000 0.980 159 Q HN 0.464 nan 8.270 nan 0.000 0.505 160 D N -0.906 119.531 120.400 0.062 0.000 2.368 160 D HA 0.109 4.747 4.640 -0.003 0.000 0.218 160 D C 0.839 177.148 176.300 0.015 0.000 1.112 160 D CA 0.515 54.536 54.000 0.035 0.000 0.834 160 D CB 0.922 41.745 40.800 0.038 0.000 0.953 160 D HN 0.354 nan 8.370 nan 0.000 0.505 161 G N 0.742 109.551 108.800 0.015 0.000 2.159 161 G HA2 -0.288 3.670 3.960 -0.003 0.000 0.256 161 G HA3 -0.288 3.670 3.960 -0.003 0.000 0.256 161 G C 0.471 175.345 174.900 -0.044 0.000 0.977 161 G CA 0.125 45.218 45.100 -0.011 0.000 0.652 161 G HN 0.276 nan 8.290 nan 0.000 0.531 162 V N 1.788 121.668 119.914 -0.057 0.000 2.508 162 V HA 0.451 4.569 4.120 -0.003 0.000 0.281 162 V C 0.993 176.922 176.094 -0.274 0.000 1.041 162 V CA -0.089 62.096 62.300 -0.193 0.000 1.016 162 V CB 1.307 32.985 31.823 -0.242 0.000 0.984 162 V HN 0.313 nan 8.190 nan 0.000 0.478 163 I N 5.556 125.945 120.570 -0.301 0.000 2.336 163 I HA 0.418 4.586 4.170 -0.003 0.000 0.292 163 I C -0.856 175.095 176.117 -0.277 0.000 0.991 163 I CA -0.461 60.723 61.300 -0.193 0.000 1.227 163 I CB 1.082 39.018 38.000 -0.106 0.000 1.366 163 I HN 0.496 nan 8.210 nan 0.000 0.466 164 Y N 3.740 124.086 120.300 0.077 0.000 2.377 164 Y HA 0.303 4.852 4.550 -0.002 0.000 0.339 164 Y C 0.341 176.346 175.900 0.175 0.000 1.011 164 Y CA -0.844 57.312 58.100 0.092 0.000 1.093 164 Y CB 1.310 39.709 38.460 -0.101 0.000 1.201 164 Y HN 0.488 nan 8.280 nan 0.000 0.455 165 E N 1.879 122.315 120.200 0.394 0.000 2.259 165 E HA 0.366 4.714 4.350 -0.003 0.000 0.281 165 E C 0.062 176.795 176.600 0.223 0.000 1.037 165 E CA -0.012 56.514 56.400 0.211 0.000 0.854 165 E CB 0.708 30.522 29.700 0.189 0.000 1.051 165 E HN 0.946 nan 8.360 nan 0.000 0.409 166 G N 4.179 112.918 108.800 -0.102 0.000 3.223 166 G HA2 -0.005 3.953 3.960 -0.003 0.000 0.198 166 G HA3 -0.005 3.953 3.960 -0.003 0.000 0.198 166 G C 0.835 175.704 174.900 -0.051 0.000 1.980 166 G CA -0.291 44.819 45.100 0.015 0.000 0.828 166 G HN 0.569 nan 8.290 nan 0.000 0.680 167 R N 0.276 120.683 120.500 -0.155 0.000 2.189 167 R HA 0.235 4.573 4.340 -0.003 0.000 0.218 167 R C 1.367 177.534 176.300 -0.222 0.000 1.074 167 R CA 0.625 56.648 56.100 -0.128 0.000 0.991 167 R CB -0.381 29.865 30.300 -0.089 0.000 0.883 167 R HN 0.757 nan 8.270 nan 0.000 0.457 168 G N 0.493 108.965 108.800 -0.546 0.000 2.725 168 G HA2 -0.270 3.688 3.960 -0.003 0.000 0.220 168 G HA3 -0.270 3.688 3.960 -0.003 0.000 0.220 168 G C -0.847 173.827 174.900 -0.378 0.000 1.357 168 G CA -0.463 44.226 45.100 -0.684 0.000 0.866 168 G HN 0.290 nan 8.290 nan 0.000 0.548 169 W N -0.054 121.280 121.300 0.056 0.000 2.150 169 W HA 0.430 5.088 4.660 -0.003 0.000 0.341 169 W C 1.490 178.065 176.519 0.093 0.000 1.276 169 W CA 1.034 58.486 57.345 0.179 0.000 1.238 169 W CB 0.711 30.311 29.460 0.234 0.000 1.128 169 W HN 2.066 nan 8.180 nan 0.000 0.581 170 G N 0.189 109.226 108.800 0.395 0.000 2.168 170 G HA2 -0.232 3.726 3.960 -0.003 0.000 0.257 170 G HA3 -0.232 3.726 3.960 -0.003 0.000 0.257 170 G C -0.647 174.342 174.900 0.148 0.000 0.997 170 G CA 0.110 45.345 45.100 0.226 0.000 0.708 170 G HN 0.441 nan 8.290 nan 0.000 0.520 171 V N 0.440 120.431 119.914 0.129 0.000 2.709 171 V HA 0.639 4.757 4.120 -0.003 0.000 0.308 171 V C 0.712 176.845 176.094 0.066 0.000 1.062 171 V CA -0.573 61.770 62.300 0.070 0.000 0.901 171 V CB 2.071 33.914 31.823 0.033 0.000 1.003 171 V HN 1.016 nan 8.190 nan 0.000 0.425 172 V N 1.905 121.839 119.914 0.034 0.000 2.572 172 V HA 0.801 4.919 4.120 -0.003 0.000 0.291 172 V C 0.735 176.824 176.094 -0.009 0.000 1.039 172 V CA 0.433 62.741 62.300 0.014 0.000 1.055 172 V CB 0.442 32.244 31.823 -0.036 0.000 0.969 172 V HN 0.947 nan 8.190 nan 0.000 0.482 173 G N 3.673 112.479 108.800 0.009 0.000 2.583 173 G HA2 0.575 4.533 3.960 -0.003 0.000 0.280 173 G HA3 0.575 4.533 3.960 -0.003 0.000 0.280 173 G C -0.427 174.319 174.900 -0.257 0.000 1.376 173 G CA -0.771 44.307 45.100 -0.037 0.000 1.043 173 G HN 0.785 nan 8.290 nan 0.000 0.538 174 Q N -0.678 118.925 119.800 -0.329 0.000 3.048 174 Q HA 0.206 4.544 4.340 -0.003 0.000 0.337 174 Q C -0.257 175.440 176.000 -0.505 0.000 0.845 174 Q CA -0.279 55.283 55.803 -0.401 0.000 0.942 174 Q CB 0.783 29.356 28.738 -0.275 0.000 1.454 174 Q HN 0.879 nan 8.270 nan 0.000 0.392 175 H N -2.698 116.135 119.070 -0.394 0.000 2.800 175 H HA 0.171 4.724 4.556 -0.003 0.000 0.257 175 H C 0.478 175.503 175.328 -0.505 0.000 0.967 175 H CA 0.470 56.145 56.048 -0.621 0.000 1.192 175 H CB 0.633 30.090 29.762 -0.507 0.000 1.441 175 H HN 0.116 nan 8.280 nan 0.000 0.461 176 T N -0.879 113.488 114.554 -0.313 0.000 3.009 176 T HA 0.592 4.940 4.350 -0.003 0.000 0.346 176 T C -0.095 174.478 174.700 -0.211 0.000 1.092 176 T CA -0.497 61.542 62.100 -0.102 0.000 1.080 176 T CB 0.780 69.489 68.868 -0.265 0.000 1.037 176 T HN 0.650 nan 8.240 nan 0.000 0.487 177 K N 1.083 121.396 120.400 -0.145 0.000 2.477 177 K HA 0.421 4.739 4.320 -0.003 0.000 0.275 177 K C 1.660 178.201 176.600 -0.099 0.000 1.054 177 K CA 0.558 56.771 56.287 -0.123 0.000 1.135 177 K CB -1.453 31.001 32.500 -0.076 0.000 0.854 177 K HN 2.234 nan 8.250 nan 0.000 0.484 178 G N 1.690 110.435 108.800 -0.092 0.000 2.267 178 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.257 178 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.257 178 G C 0.930 175.814 174.900 -0.027 0.000 0.998 178 G CA 0.488 45.558 45.100 -0.050 0.000 0.620 178 G HN 0.777 nan 8.290 nan 0.000 0.529 179 R N 0.422 120.886 120.500 -0.060 0.000 2.577 179 R HA 0.224 4.561 4.340 -0.003 0.000 0.344 179 R C 0.545 176.912 176.300 0.113 0.000 1.037 179 R CA 0.201 56.329 56.100 0.047 0.000 1.102 179 R CB 0.293 30.583 30.300 -0.016 0.000 1.313 179 R HN 0.354 nan 8.270 nan 0.000 0.561 180 D N 0.927 121.295 120.400 -0.053 0.000 2.234 180 D HA -0.086 4.552 4.640 -0.003 0.000 0.205 180 D C 1.686 177.973 176.300 -0.022 0.000 0.962 180 D CA 1.253 55.195 54.000 -0.096 0.000 0.855 180 D CB 0.266 40.889 40.800 -0.296 0.000 0.951 180 D HN 0.137 nan 8.370 nan 0.000 0.500 181 S N 0.396 116.033 115.700 -0.104 0.000 2.402 181 S HA -0.190 4.278 4.470 -0.003 0.000 0.233 181 S C 1.114 175.396 174.600 -0.529 0.000 1.030 181 S CA 1.014 59.017 58.200 -0.328 0.000 1.003 181 S CB -0.356 62.582 63.200 -0.436 0.000 0.813 181 S HN 0.363 nan 8.310 nan 0.000 0.477 182 H N 1.022 120.181 119.070 0.148 0.000 2.674 182 H HA 0.550 5.105 4.556 -0.003 0.000 0.235 182 H C -0.042 175.392 175.328 0.176 0.000 1.330 182 H CA 0.170 56.304 56.048 0.143 0.000 1.052 182 H CB 0.113 29.939 29.762 0.107 0.000 1.954 182 H HN 0.565 nan 8.280 nan 0.000 0.566 183 S N 0.091 115.967 115.700 0.294 0.000 2.688 183 S HA 0.590 5.058 4.470 -0.003 0.000 0.275 183 S C -1.104 173.700 174.600 0.341 0.000 1.175 183 S CA -0.875 57.503 58.200 0.296 0.000 0.818 183 S CB 2.351 65.795 63.200 0.407 0.000 1.157 183 S HN 0.033 nan 8.310 nan 0.000 0.482 184 I N 1.354 122.088 120.570 0.273 0.000 2.436 184 I HA 0.526 4.693 4.170 -0.003 0.000 0.289 184 I C 0.566 176.723 176.117 0.067 0.000 1.010 184 I CA -0.277 61.168 61.300 0.241 0.000 1.098 184 I CB 1.140 39.318 38.000 0.296 0.000 1.266 184 I HN 1.024 nan 8.210 nan 0.000 0.434 185 G N 5.964 114.616 108.800 -0.247 0.000 2.319 185 G HA2 0.549 4.506 3.960 -0.003 0.000 0.308 185 G HA3 0.549 4.506 3.960 -0.003 0.000 0.308 185 G C -0.824 174.068 174.900 -0.013 0.000 1.117 185 G CA -0.239 44.505 45.100 -0.594 0.000 0.903 185 G HN 0.321 nan 8.290 nan 0.000 0.436 186 V N 1.845 121.804 119.914 0.074 0.000 2.444 186 V HA 0.692 4.810 4.120 -0.003 0.000 0.294 186 V C 0.388 176.405 176.094 -0.129 0.000 1.022 186 V CA -0.895 61.418 62.300 0.023 0.000 0.850 186 V CB 1.344 33.176 31.823 0.016 0.000 0.992 186 V HN 1.036 nan 8.190 nan 0.000 0.426 187 A N 4.576 127.157 122.820 -0.398 0.000 2.301 187 A HA 0.820 5.138 4.320 -0.003 0.000 0.312 187 A C -0.263 177.198 177.584 -0.204 0.000 1.182 187 A CA -0.541 51.142 52.037 -0.591 0.000 0.826 187 A CB 1.322 19.566 19.000 -1.260 0.000 1.134 187 A HN 1.349 nan 8.150 nan 0.000 0.501 188 V N 1.487 121.370 119.914 -0.053 0.000 2.370 188 V HA 0.533 4.651 4.120 -0.003 0.000 0.283 188 V C -0.106 176.135 176.094 0.244 0.000 1.023 188 V CA -0.574 61.802 62.300 0.127 0.000 0.857 188 V CB 0.638 32.571 31.823 0.183 0.000 0.985 188 V HN 0.624 nan 8.190 nan 0.000 0.443 189 I N 6.331 127.014 120.570 0.188 0.000 2.471 189 I HA 0.633 4.801 4.170 -0.003 0.000 0.294 189 I C 1.130 177.334 176.117 0.145 0.000 1.123 189 I CA 1.159 62.532 61.300 0.122 0.000 1.336 189 I CB -0.380 37.650 38.000 0.049 0.000 1.430 189 I HN 1.137 nan 8.210 nan 0.000 0.533 190 G N 5.130 113.926 108.800 -0.006 0.000 2.350 190 G HA2 0.031 3.989 3.960 -0.003 0.000 0.282 190 G HA3 0.031 3.989 3.960 -0.003 0.000 0.282 190 G C -2.088 172.478 174.900 -0.557 0.000 1.314 190 G CA -0.827 44.078 45.100 -0.324 0.000 0.915 190 G HN 0.516 nan 8.290 nan 0.000 0.499 191 D N -0.838 119.086 120.400 -0.794 0.000 2.425 191 D HA 0.699 5.337 4.640 -0.003 0.000 0.240 191 D C -0.478 175.352 176.300 -0.784 0.000 1.080 191 D CA -0.682 52.991 54.000 -0.545 0.000 0.836 191 D CB 0.885 41.530 40.800 -0.258 0.000 1.125 191 D HN 0.220 nan 8.370 nan 0.000 0.525 192 F N 2.153 122.155 119.950 0.088 0.000 2.850 192 F HA 0.374 4.899 4.527 -0.003 0.000 0.329 192 F C 1.780 177.633 175.800 0.088 0.000 1.182 192 F CA -0.723 57.334 58.000 0.094 0.000 1.270 192 F CB 1.090 40.203 39.000 0.188 0.000 0.979 192 F HN 0.538 nan 8.300 nan 0.000 0.506 193 G N 0.337 109.206 108.800 0.114 0.000 2.421 193 G HA2 -0.034 3.924 3.960 -0.003 0.000 0.217 193 G HA3 -0.034 3.924 3.960 -0.003 0.000 0.217 193 G C 1.676 176.627 174.900 0.085 0.000 1.143 193 G CA 1.369 46.526 45.100 0.095 0.000 0.784 193 G HN 0.400 nan 8.290 nan 0.000 0.541 194 K N -0.185 120.254 120.400 0.065 0.000 2.403 194 K HA 0.398 4.716 4.320 -0.003 0.000 0.199 194 K C 1.014 177.651 176.600 0.061 0.000 1.199 194 K CA 0.304 56.623 56.287 0.052 0.000 0.924 194 K CB 0.147 32.661 32.500 0.024 0.000 1.137 194 K HN 0.344 nan 8.250 nan 0.000 0.510 195 K N 1.876 122.321 120.400 0.076 0.000 2.185 195 K HA 0.342 4.660 4.320 -0.003 0.000 0.269 195 K C -0.811 175.886 176.600 0.161 0.000 0.987 195 K CA -0.485 55.855 56.287 0.088 0.000 0.865 195 K CB 1.958 34.498 32.500 0.067 0.000 1.090 195 K HN 0.364 nan 8.250 nan 0.000 0.450 196 E N 3.636 123.871 120.200 0.058 0.000 2.408 196 E HA 0.053 4.401 4.350 -0.003 0.000 0.259 196 E C -2.050 174.511 176.600 -0.066 0.000 1.110 196 E CA -1.580 54.781 56.400 -0.064 0.000 0.929 196 E CB 0.261 29.882 29.700 -0.131 0.000 0.971 196 E HN 0.354 nan 8.360 nan 0.000 0.438 197 P HA -0.039 nan 4.420 nan 0.000 0.272 197 P C -0.492 176.680 177.300 -0.214 0.000 1.223 197 P CA -0.288 62.548 63.100 -0.439 0.000 0.784 197 P CB 0.823 31.847 31.700 -1.127 0.000 0.923 198 S N 1.077 116.739 115.700 -0.063 0.000 2.560 198 S HA -0.093 4.375 4.470 -0.003 0.000 0.276 198 S C 1.380 175.927 174.600 -0.088 0.000 1.350 198 S CA 0.007 58.181 58.200 -0.043 0.000 1.024 198 S CB 0.317 63.522 63.200 0.008 0.000 0.864 198 S HN 0.506 nan 8.310 nan 0.000 0.536 199 Q N 1.772 121.534 119.800 -0.064 0.000 2.167 199 Q HA 0.024 4.362 4.340 -0.003 0.000 0.202 199 Q C 2.159 178.128 176.000 -0.053 0.000 0.970 199 Q CA 1.917 57.681 55.803 -0.067 0.000 0.855 199 Q CB -0.989 27.721 28.738 -0.048 0.000 0.911 199 Q HN 0.932 nan 8.270 nan 0.000 0.438 200 A N 0.295 123.094 122.820 -0.035 0.000 1.933 200 A HA -0.145 4.173 4.320 -0.003 0.000 0.218 200 A C 2.071 179.639 177.584 -0.025 0.000 1.175 200 A CA 1.389 53.412 52.037 -0.023 0.000 0.628 200 A CB -0.791 18.204 19.000 -0.008 0.000 0.814 200 A HN 0.519 nan 8.150 nan 0.000 0.444 201 L N -0.887 120.317 121.223 -0.032 0.000 2.056 201 L HA -0.214 4.124 4.340 -0.003 0.000 0.207 201 L C 2.725 179.572 176.870 -0.039 0.000 1.078 201 L CA 1.617 56.440 54.840 -0.028 0.000 0.749 201 L CB -0.361 41.672 42.059 -0.043 0.000 0.901 201 L HN 0.470 nan 8.230 nan 0.000 0.433 202 Q N -0.284 119.471 119.800 -0.075 0.000 2.050 202 Q HA -0.236 4.102 4.340 -0.003 0.000 0.202 202 Q C 1.783 177.764 176.000 -0.031 0.000 0.980 202 Q CA 1.943 57.711 55.803 -0.059 0.000 0.840 202 Q CB -0.130 28.549 28.738 -0.100 0.000 0.898 202 Q HN 0.575 nan 8.270 nan 0.000 0.424 203 D N 0.260 120.639 120.400 -0.036 0.000 2.144 203 D HA -0.134 4.504 4.640 -0.003 0.000 0.199 203 D C 1.748 178.032 176.300 -0.026 0.000 0.984 203 D CA 1.274 55.257 54.000 -0.028 0.000 0.834 203 D CB -0.121 40.662 40.800 -0.028 0.000 0.955 203 D HN 0.258 nan 8.370 nan 0.000 0.465 204 A N 1.079 123.883 122.820 -0.027 0.000 1.898 204 A HA -0.137 4.181 4.320 -0.003 0.000 0.216 204 A C 2.146 179.708 177.584 -0.036 0.000 1.181 204 A CA 0.907 52.924 52.037 -0.034 0.000 0.620 204 A CB -0.672 18.308 19.000 -0.034 0.000 0.819 204 A HN 0.222 nan 8.150 nan 0.000 0.442 205 L N 0.022 121.233 121.223 -0.019 0.000 2.012 205 L HA -0.128 4.210 4.340 -0.003 0.000 0.210 205 L C 2.536 179.397 176.870 -0.015 0.000 1.073 205 L CA 2.745 57.578 54.840 -0.012 0.000 0.748 205 L CB -1.134 40.943 42.059 0.030 0.000 0.891 205 L HN 0.343 nan 8.230 nan 0.000 0.431 206 S N -0.837 114.856 115.700 -0.012 0.000 2.359 206 S HA -0.286 4.182 4.470 -0.003 0.000 0.224 206 S C 2.207 176.798 174.600 -0.015 0.000 1.035 206 S CA 1.825 60.017 58.200 -0.012 0.000 1.018 206 S CB -0.377 62.814 63.200 -0.015 0.000 0.876 206 S HN 0.572 nan 8.310 nan 0.000 0.448 207 K N 0.127 120.515 120.400 -0.020 0.000 2.026 207 K HA -0.117 4.200 4.320 -0.003 0.000 0.208 207 K C 2.189 178.781 176.600 -0.014 0.000 1.048 207 K CA 1.545 57.820 56.287 -0.019 0.000 0.929 207 K CB -0.423 32.062 32.500 -0.024 0.000 0.713 207 K HN 0.372 nan 8.250 nan 0.000 0.439 208 L N 1.708 122.910 121.223 -0.035 0.000 2.013 208 L HA -0.186 4.152 4.340 -0.003 0.000 0.212 208 L C 1.964 178.875 176.870 0.069 0.000 1.073 208 L CA 1.695 56.509 54.840 -0.042 0.000 0.753 208 L CB -0.320 41.633 42.059 -0.177 0.000 0.890 208 L HN 0.274 nan 8.230 nan 0.000 0.432 209 I N -0.901 119.694 120.570 0.041 0.000 2.163 209 I HA -0.315 3.853 4.170 -0.003 0.000 0.240 209 I C 2.439 178.565 176.117 0.015 0.000 1.081 209 I CA 1.627 62.961 61.300 0.058 0.000 1.353 209 I CB -0.360 37.653 38.000 0.023 0.000 1.054 209 I HN 0.218 nan 8.210 nan 0.000 0.407 210 I N 0.270 120.838 120.570 -0.003 0.000 2.208 210 I HA -0.330 3.838 4.170 -0.003 0.000 0.245 210 I C 2.502 178.598 176.117 -0.036 0.000 1.097 210 I CA 1.253 62.539 61.300 -0.022 0.000 1.363 210 I CB -0.456 37.532 38.000 -0.019 0.000 1.051 210 I HN 0.389 nan 8.210 nan 0.000 0.413 211 C N 0.773 120.062 119.300 -0.018 0.000 2.464 211 C HA 0.027 4.485 4.460 -0.003 0.000 0.278 211 C C 2.893 177.813 174.990 -0.117 0.000 1.375 211 C CA 0.677 59.676 59.018 -0.032 0.000 1.761 211 C CB -1.541 26.210 27.740 0.019 0.000 1.944 211 C HN 0.654 nan 8.230 nan 0.000 0.509 212 G N -0.110 108.610 108.800 -0.133 0.000 2.402 212 G HA2 -0.192 3.766 3.960 -0.003 0.000 0.216 212 G HA3 -0.192 3.766 3.960 -0.003 0.000 0.216 212 G C 1.568 176.227 174.900 -0.401 0.000 1.162 212 G CA 0.449 45.228 45.100 -0.534 0.000 0.777 212 G HN 0.614 nan 8.290 nan 0.000 0.539 213 Q N 0.143 119.826 119.800 -0.195 0.000 2.079 213 Q HA 0.054 4.392 4.340 -0.003 0.000 0.200 213 Q C 3.003 178.924 176.000 -0.132 0.000 0.974 213 Q CA 1.273 56.992 55.803 -0.139 0.000 0.840 213 Q CB -0.255 28.436 28.738 -0.079 0.000 0.898 213 Q HN 0.456 nan 8.270 nan 0.000 0.430 214 A N 0.929 123.678 122.820 -0.117 0.000 1.908 214 A HA -0.109 4.209 4.320 -0.003 0.000 0.218 214 A C 2.109 179.624 177.584 -0.116 0.000 1.181 214 A CA 1.620 53.600 52.037 -0.094 0.000 0.627 214 A CB -0.648 18.310 19.000 -0.071 0.000 0.818 214 A HN 0.382 nan 8.150 nan 0.000 0.445 215 A N -1.770 120.944 122.820 -0.176 0.000 2.259 215 A HA 0.336 4.654 4.320 -0.003 0.000 0.208 215 A C 0.764 178.221 177.584 -0.212 0.000 1.201 215 A CA 0.988 52.907 52.037 -0.196 0.000 0.824 215 A CB -0.554 18.285 19.000 -0.267 0.000 0.838 215 A HN 0.629 nan 8.150 nan 0.000 0.485 216 E N -1.258 118.826 120.200 -0.193 0.000 2.637 216 E HA -0.196 4.152 4.350 -0.003 0.000 0.265 216 E C 0.554 177.039 176.600 -0.192 0.000 1.073 216 E CA 0.776 57.084 56.400 -0.154 0.000 0.778 216 E CB -0.712 28.928 29.700 -0.099 0.000 1.362 216 E HN 0.673 nan 8.360 nan 0.000 0.413 217 E N -0.783 119.213 120.200 -0.341 0.000 2.307 217 E HA 0.130 4.477 4.350 -0.003 0.000 0.195 217 E C 0.604 177.090 176.600 -0.189 0.000 0.975 217 E CA 0.563 56.743 56.400 -0.366 0.000 0.878 217 E CB 0.414 29.537 29.700 -0.961 0.000 0.845 217 E HN 0.376 nan 8.360 nan 0.000 0.488 218 L N 1.325 122.429 121.223 -0.199 0.000 2.362 218 L HA 0.262 4.600 4.340 -0.003 0.000 0.271 218 L C 0.407 177.243 176.870 -0.057 0.000 1.002 218 L CA -0.863 53.942 54.840 -0.058 0.000 0.818 218 L CB 1.977 44.019 42.059 -0.028 0.000 1.298 218 L HN -0.089 nan 8.230 nan 0.000 0.420 219 S N -0.143 115.544 115.700 -0.022 0.000 2.589 219 S HA 0.023 4.491 4.470 -0.003 0.000 0.265 219 S C 1.185 175.766 174.600 -0.032 0.000 1.342 219 S CA -0.099 58.085 58.200 -0.026 0.000 1.005 219 S CB 1.177 64.368 63.200 -0.014 0.000 0.909 219 S HN 0.754 nan 8.310 nan 0.000 0.555 220 S N 0.422 116.103 115.700 -0.032 0.000 2.474 220 S HA 0.080 4.548 4.470 -0.003 0.000 0.235 220 S C 1.332 175.916 174.600 -0.026 0.000 0.997 220 S CA 0.446 58.628 58.200 -0.031 0.000 0.949 220 S CB -0.730 62.452 63.200 -0.029 0.000 0.766 220 S HN 1.129 nan 8.310 nan 0.000 0.517 221 G N 0.207 108.993 108.800 -0.023 0.000 3.441 221 G HA2 0.566 4.524 3.960 -0.003 0.000 0.263 221 G HA3 0.566 4.524 3.960 -0.003 0.000 0.263 221 G C 0.309 175.195 174.900 -0.024 0.000 1.014 221 G CA -0.039 45.048 45.100 -0.022 0.000 0.833 221 G HN 0.720 nan 8.290 nan 0.000 0.514 222 A N 1.017 123.823 122.820 -0.024 0.000 2.608 222 A HA 0.187 4.505 4.320 -0.003 0.000 0.246 222 A C 0.578 178.137 177.584 -0.043 0.000 0.998 222 A CA 0.481 52.500 52.037 -0.030 0.000 0.796 222 A CB -0.008 18.981 19.000 -0.018 0.000 0.895 222 A HN 0.470 nan 8.150 nan 0.000 0.508 223 R N 1.320 121.782 120.500 -0.063 0.000 2.368 223 R HA 0.402 4.740 4.340 -0.003 0.000 0.302 223 R C -0.698 175.538 176.300 -0.108 0.000 1.002 223 R CA -0.883 55.176 56.100 -0.069 0.000 0.929 223 R CB 1.146 31.412 30.300 -0.056 0.000 1.073 223 R HN 0.601 nan 8.270 nan 0.000 0.464 224 L N 4.374 125.547 121.223 -0.084 0.000 2.342 224 L HA 0.203 4.541 4.340 -0.003 0.000 0.285 224 L C -0.297 176.520 176.870 -0.088 0.000 1.095 224 L CA 0.396 55.178 54.840 -0.096 0.000 0.843 224 L CB 0.090 42.109 42.059 -0.066 0.000 1.201 224 L HN 0.435 nan 8.230 nan 0.000 0.445 225 R N 3.328 123.758 120.500 -0.116 0.000 2.407 225 R HA 0.768 5.106 4.340 -0.003 0.000 0.303 225 R C -0.351 175.984 176.300 0.058 0.000 0.981 225 R CA -0.617 55.479 56.100 -0.007 0.000 0.905 225 R CB 1.848 32.166 30.300 0.030 0.000 1.099 225 R HN 0.656 nan 8.270 nan 0.000 0.459 226 T N 0.072 114.665 114.554 0.065 0.000 2.663 226 T HA 0.380 4.727 4.350 -0.003 0.000 0.305 226 T C -1.551 173.198 174.700 0.081 0.000 1.660 226 T CA -0.505 61.588 62.100 -0.012 0.000 0.976 226 T CB 1.642 70.442 68.868 -0.115 0.000 1.705 226 T HN 0.776 nan 8.240 nan 0.000 0.494 227 T N -0.507 114.006 114.554 -0.068 0.000 2.816 227 T HA 0.650 4.998 4.350 -0.003 0.000 0.299 227 T C -2.338 172.194 174.700 -0.280 0.000 1.230 227 T CA -1.160 60.794 62.100 -0.245 0.000 1.007 227 T CB 1.714 70.417 68.868 -0.275 0.000 1.289 227 T HN 0.375 nan 8.240 nan 0.000 0.508 228 P HA -0.039 nan 4.420 nan 0.000 0.220 228 P C 1.485 178.714 177.300 -0.120 0.000 1.148 228 P CA 1.359 64.337 63.100 -0.204 0.000 0.803 228 P CB -0.315 31.236 31.700 -0.248 0.000 0.782 229 A N -0.515 122.206 122.820 -0.166 0.000 1.968 229 A HA -0.070 4.248 4.320 -0.003 0.000 0.217 229 A C 2.347 179.854 177.584 -0.129 0.000 1.169 229 A CA 1.437 53.409 52.037 -0.109 0.000 0.638 229 A CB -1.179 17.757 19.000 -0.106 0.000 0.812 229 A HN 0.108 nan 8.150 nan 0.000 0.446 230 M N -0.319 119.102 119.600 -0.298 0.000 2.160 230 M HA -0.068 4.410 4.480 -0.003 0.000 0.264 230 M C 1.929 178.083 176.300 -0.243 0.000 1.073 230 M CA 1.784 56.746 55.300 -0.565 0.000 1.142 230 M CB -0.002 31.977 32.600 -1.035 0.000 1.358 230 M HN 0.529 nan 8.290 nan 0.000 0.422 231 S N -1.380 114.230 115.700 -0.151 0.000 2.666 231 S HA 0.510 4.978 4.470 -0.003 0.000 0.239 231 S C 0.558 175.278 174.600 0.199 0.000 1.031 231 S CA -0.029 58.166 58.200 -0.008 0.000 1.015 231 S CB 0.558 63.613 63.200 -0.242 0.000 0.981 231 S HN 0.610 nan 8.310 nan 0.000 0.547 232 G N 1.421 110.308 108.800 0.145 0.000 2.788 232 G HA2 -0.091 3.867 3.960 -0.003 0.000 0.686 232 G HA3 -0.091 3.867 3.960 -0.003 0.000 0.686 232 G C 0.026 175.055 174.900 0.215 0.000 1.147 232 G CA -0.236 44.983 45.100 0.199 0.000 0.755 232 G HN 0.027 nan 8.290 nan 0.000 0.634 233 Q N 0.760 120.650 119.800 0.150 0.000 2.045 233 Q HA -0.213 4.124 4.340 -0.003 0.000 0.206 233 Q C 3.173 179.303 176.000 0.216 0.000 0.991 233 Q CA 3.056 58.952 55.803 0.155 0.000 0.851 233 Q CB -0.609 28.186 28.738 0.096 0.000 0.911 233 Q HN 1.362 nan 8.270 nan 0.000 0.418 234 A N -0.030 122.906 122.820 0.192 0.000 1.908 234 A HA -0.202 4.116 4.320 -0.003 0.000 0.218 234 A C 1.952 179.634 177.584 0.163 0.000 1.181 234 A CA 1.456 53.586 52.037 0.156 0.000 0.627 234 A CB -0.816 18.270 19.000 0.144 0.000 0.818 234 A HN 0.363 nan 8.150 nan 0.000 0.445 235 F N -1.389 118.630 119.950 0.115 0.000 2.146 235 F HA -0.076 4.449 4.527 -0.003 0.000 0.298 235 F C 2.145 177.970 175.800 0.042 0.000 1.096 235 F CA 1.086 59.102 58.000 0.026 0.000 1.275 235 F CB -0.811 38.186 39.000 -0.004 0.000 1.008 235 F HN 0.414 nan 8.300 nan 0.000 0.480 236 Y N 1.105 121.555 120.300 0.249 0.000 2.145 236 Y HA -0.256 4.293 4.550 -0.003 0.000 0.286 236 Y C 2.254 178.207 175.900 0.089 0.000 1.145 236 Y CA 2.139 60.311 58.100 0.119 0.000 1.148 236 Y CB -0.670 37.822 38.460 0.054 0.000 0.981 236 Y HN 0.005 nan 8.280 nan 0.000 0.507 237 D N 0.053 120.543 120.400 0.151 0.000 2.123 237 D HA -0.268 4.370 4.640 -0.003 0.000 0.196 237 D C 2.304 178.572 176.300 -0.054 0.000 0.992 237 D CA 1.855 55.873 54.000 0.031 0.000 0.833 237 D CB -0.511 40.340 40.800 0.085 0.000 0.954 237 D HN 0.506 nan 8.370 nan 0.000 0.455 238 M N -0.058 119.527 119.600 -0.024 0.000 2.132 238 M HA -0.122 4.356 4.480 -0.003 0.000 0.263 238 M C 1.869 178.134 176.300 -0.059 0.000 1.065 238 M CA 1.237 56.504 55.300 -0.055 0.000 1.122 238 M CB 0.062 32.600 32.600 -0.103 0.000 1.365 238 M HN -0.027 nan 8.290 nan 0.000 0.411 239 L N -0.511 120.690 121.223 -0.038 0.000 2.156 239 L HA -0.181 4.157 4.340 -0.003 0.000 0.208 239 L C 2.320 179.105 176.870 -0.142 0.000 1.095 239 L CA 1.009 55.816 54.840 -0.055 0.000 0.770 239 L CB -1.011 41.037 42.059 -0.019 0.000 0.914 239 L HN 0.399 nan 8.230 nan 0.000 0.439 240 D N 1.385 121.630 120.400 -0.259 0.000 2.178 240 D HA -0.193 4.445 4.640 -0.003 0.000 0.201 240 D C 2.058 178.269 176.300 -0.148 0.000 0.980 240 D CA 1.135 54.963 54.000 -0.286 0.000 0.842 240 D CB 0.280 40.797 40.800 -0.472 0.000 0.948 240 D HN 0.448 nan 8.370 nan 0.000 0.472 241 R N -0.944 119.490 120.500 -0.109 0.000 2.300 241 R HA 0.166 4.504 4.340 -0.003 0.000 0.199 241 R C 1.467 177.734 176.300 -0.056 0.000 0.920 241 R CA 0.208 56.268 56.100 -0.068 0.000 1.046 241 R CB -0.274 29.996 30.300 -0.051 0.000 0.984 241 R HN 0.022 nan 8.270 nan 0.000 0.493 242 c N 1.316 119.879 118.600 -0.061 0.000 3.125 242 c HA 0.309 4.877 4.570 -0.003 0.000 0.284 242 c C 0.443 174.505 174.090 -0.046 0.000 1.386 242 c CA 0.251 56.552 56.329 -0.047 0.000 1.763 242 c CB -0.214 42.270 42.510 -0.044 0.000 2.377 242 c HN 0.733 nan 8.230 nan 0.000 0.620 243 D N 0.270 120.637 120.400 -0.056 0.000 2.692 243 D HA 0.253 4.891 4.640 -0.003 0.000 0.233 243 D C 0.822 177.096 176.300 -0.043 0.000 1.172 243 D CA 1.257 55.226 54.000 -0.051 0.000 0.636 243 D CB -1.654 39.124 40.800 -0.038 0.000 1.028 243 D HN 1.699 nan 8.370 nan 0.000 0.419 244 G N -1.875 106.898 108.800 -0.046 0.000 2.343 244 G HA2 0.333 4.291 3.960 -0.003 0.000 0.562 244 G HA3 0.333 4.291 3.960 -0.003 0.000 0.562 244 G C -0.195 174.694 174.900 -0.018 0.000 1.269 244 G CA -0.443 44.639 45.100 -0.030 0.000 1.011 244 G HN 1.267 nan 8.290 nan 0.000 0.498 245 L N -0.068 121.153 121.223 -0.004 0.000 2.514 245 L HA 0.253 4.591 4.340 -0.003 0.000 0.280 245 L C 1.068 177.923 176.870 -0.024 0.000 1.223 245 L CA -0.382 54.455 54.840 -0.004 0.000 0.864 245 L CB 0.287 42.348 42.059 0.002 0.000 1.118 245 L HN 0.689 nan 8.230 nan 0.000 0.494 246 c N 3.220 121.798 118.600 -0.036 0.000 2.527 246 c HA 0.562 5.130 4.570 -0.003 0.000 0.396 246 c C 1.100 175.169 174.090 -0.036 0.000 1.289 246 c CA -0.834 55.471 56.329 -0.040 0.000 2.047 246 c CB -0.022 42.458 42.510 -0.050 0.000 2.568 246 c HN 0.648 nan 8.230 nan 0.000 0.573 247 L N 0.000 121.204 121.223 -0.031 0.000 2.949 247 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 247 L CA 0.000 54.823 54.840 -0.028 0.000 0.813 247 L CB 0.000 42.045 42.059 -0.024 0.000 0.961 247 L HN 0.000 nan 8.230 nan 0.000 0.502