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 1szp_1_C DATA FIRST_RESID 89 DATA SEQUENCE NGITMADVKK LRESGLHTAE AVAYAPRKDL LEIKGISEAK ADKLLNEAAR DATA SEQUENCE LVPMGFVTAA DFHMRRSELI CLTTGSKNLD TLLGGGVETG SITELFGEFR DATA SEQUENCE TGKSQLCHTL AVTCQIPLDI GGGEGKCLYI DTEGTFRPVR LVSIAQRFGL DATA SEQUENCE DPDDALNNVA YARAYNADHQ LRLLDAAAQM MSESRFSLIV VDSVMALYRX DATA SEQUENCE XXXXXXELSA RQMHLAKFMR ALQRLADQFG VAVVVTNQVX XXXXXXXXXX DATA SEQUENCE XXXXXXXGGN IMAHSSTTRL GFKKGKGCQR LCKVVXXXXX XXXECVFAIY DATA SEQUENCE EDGVGDP 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 89 N HA 0.000 nan 4.740 nan 0.000 0.220 89 N C 0.000 175.504 175.510 -0.010 0.000 1.280 89 N CA 0.000 53.045 53.050 -0.009 0.000 0.885 89 N CB 0.000 38.482 38.487 -0.008 0.000 1.341 90 G N 2.129 110.924 108.800 -0.009 0.000 2.212 90 G HA2 -0.273 3.687 3.960 0.000 0.000 0.266 90 G HA3 -0.273 3.687 3.960 0.000 0.000 0.266 90 G C -0.077 174.817 174.900 -0.011 0.000 0.978 90 G CA 0.796 45.891 45.100 -0.009 0.000 0.632 90 G HN 0.499 nan 8.290 nan 0.000 0.537 91 I N 1.619 122.182 120.570 -0.012 0.000 2.441 91 I HA 0.595 4.765 4.170 0.000 0.000 0.295 91 I C 0.639 176.748 176.117 -0.013 0.000 0.994 91 I CA -0.227 61.064 61.300 -0.014 0.000 1.144 91 I CB 2.148 40.137 38.000 -0.018 0.000 1.314 91 I HN 0.246 nan 8.210 nan 0.000 0.445 92 T N 1.987 116.533 114.554 -0.013 0.000 2.932 92 T HA 0.388 4.738 4.350 0.000 0.000 0.289 92 T C 0.423 175.116 174.700 -0.012 0.000 1.039 92 T CA -0.840 61.253 62.100 -0.011 0.000 1.024 92 T CB 1.756 70.618 68.868 -0.009 0.000 1.090 92 T HN 0.680 nan 8.240 nan 0.000 0.496 93 M N 1.098 120.693 119.600 -0.009 0.000 2.659 93 M HA 0.224 4.705 4.480 0.000 0.000 0.243 93 M C 1.796 178.091 176.300 -0.009 0.000 1.111 93 M CA 0.454 55.749 55.300 -0.009 0.000 1.070 93 M CB -0.510 32.087 32.600 -0.005 0.000 1.525 93 M HN 0.903 nan 8.290 nan 0.000 0.517 94 A N -0.200 122.614 122.820 -0.009 0.000 2.072 94 A HA -0.043 4.277 4.320 0.000 0.000 0.216 94 A C 1.462 179.039 177.584 -0.012 0.000 1.156 94 A CA 1.046 53.078 52.037 -0.008 0.000 0.701 94 A CB -0.149 18.847 19.000 -0.007 0.000 0.816 94 A HN 0.454 nan 8.150 nan 0.000 0.458 95 D N -0.198 120.192 120.400 -0.015 0.000 2.197 95 D HA -0.018 4.622 4.640 0.000 0.000 0.212 95 D C 2.129 178.412 176.300 -0.028 0.000 0.963 95 D CA 1.137 55.124 54.000 -0.020 0.000 0.864 95 D CB -0.630 40.158 40.800 -0.020 0.000 1.009 95 D HN 0.121 nan 8.370 nan 0.000 0.479 96 V N 2.430 122.327 119.914 -0.029 0.000 2.257 96 V HA -0.386 3.734 4.120 0.000 0.000 0.257 96 V C 2.342 178.411 176.094 -0.043 0.000 1.077 96 V CA 2.155 64.432 62.300 -0.038 0.000 1.063 96 V CB -0.680 31.126 31.823 -0.028 0.000 0.664 96 V HN 0.238 nan 8.190 nan 0.000 0.450 97 K N 0.056 120.439 120.400 -0.028 0.000 2.015 97 K HA -0.302 4.018 4.320 0.000 0.000 0.220 97 K C 2.195 178.776 176.600 -0.031 0.000 1.055 97 K CA 2.225 58.498 56.287 -0.023 0.000 0.951 97 K CB -0.432 32.061 32.500 -0.011 0.000 0.725 97 K HN 0.466 nan 8.250 nan 0.000 0.449 98 K N 0.978 121.361 120.400 -0.028 0.000 2.032 98 K HA -0.131 4.190 4.320 0.000 0.000 0.209 98 K C 2.275 178.849 176.600 -0.043 0.000 1.048 98 K CA 1.366 57.636 56.287 -0.027 0.000 0.927 98 K CB -0.305 32.182 32.500 -0.021 0.000 0.712 98 K HN 0.091 nan 8.250 nan 0.000 0.441 99 L N 0.739 121.929 121.223 -0.056 0.000 1.971 99 L HA -0.277 4.063 4.340 0.000 0.000 0.215 99 L C 2.566 179.356 176.870 -0.132 0.000 1.072 99 L CA 1.581 56.372 54.840 -0.082 0.000 0.758 99 L CB -0.555 41.453 42.059 -0.084 0.000 0.889 99 L HN 0.196 nan 8.230 nan 0.000 0.433 100 R N 0.235 120.640 120.500 -0.158 0.000 2.122 100 R HA -0.203 4.137 4.340 0.000 0.000 0.236 100 R C 1.833 178.039 176.300 -0.156 0.000 1.129 100 R CA 1.727 57.672 56.100 -0.257 0.000 0.925 100 R CB -0.495 29.719 30.300 -0.143 0.000 0.850 100 R HN 0.395 nan 8.270 nan 0.000 0.431 101 E N 0.275 120.443 120.200 -0.054 0.000 2.482 101 E HA -0.070 4.280 4.350 0.000 0.000 0.200 101 E C 1.081 177.675 176.600 -0.010 0.000 1.147 101 E CA 0.098 56.495 56.400 -0.004 0.000 0.912 101 E CB 0.150 29.854 29.700 0.006 0.000 0.938 101 E HN 0.198 nan 8.360 nan 0.000 0.519 102 S N -1.602 114.073 115.700 -0.042 0.000 2.499 102 S HA 0.172 4.642 4.470 0.000 0.000 0.225 102 S C 1.326 175.918 174.600 -0.013 0.000 1.050 102 S CA 0.856 59.039 58.200 -0.027 0.000 0.928 102 S CB 0.646 63.821 63.200 -0.042 0.000 0.803 102 S HN 0.418 nan 8.310 nan 0.000 0.506 103 G N 0.354 109.130 108.800 -0.039 0.000 2.613 103 G HA2 -0.019 3.942 3.960 0.000 0.000 0.199 103 G HA3 -0.019 3.942 3.960 0.000 0.000 0.199 103 G C -0.144 174.757 174.900 0.002 0.000 0.991 103 G CA -0.220 44.899 45.100 0.032 0.000 0.756 103 G HN 0.392 nan 8.290 nan 0.000 0.515 104 L N 0.358 121.476 121.223 -0.175 0.000 2.399 104 L HA 0.707 5.047 4.340 0.000 0.000 0.265 104 L C 1.039 177.644 176.870 -0.442 0.000 1.089 104 L CA -0.912 53.839 54.840 -0.149 0.000 0.802 104 L CB 1.052 43.041 42.059 -0.117 0.000 1.180 104 L HN 0.099 nan 8.230 nan 0.000 0.454 105 H N -0.925 118.155 119.070 0.016 0.000 3.770 105 H HA 0.183 4.739 4.556 0.000 0.000 0.264 105 H C -0.654 174.683 175.328 0.015 0.000 1.164 105 H CA 0.069 56.145 56.048 0.047 0.000 1.158 105 H CB 1.464 31.300 29.762 0.124 0.000 1.653 105 H HN 0.610 nan 8.280 nan 0.000 0.795 106 T N -0.498 114.061 114.554 0.008 0.000 2.864 106 T HA 0.442 4.792 4.350 0.000 0.000 0.299 106 T C 1.289 175.902 174.700 -0.144 0.000 1.166 106 T CA 0.073 62.119 62.100 -0.090 0.000 1.007 106 T CB 2.423 71.160 68.868 -0.218 0.000 1.219 106 T HN 0.103 nan 8.240 nan 0.000 0.506 107 A N 0.954 123.682 122.820 -0.152 0.000 1.896 107 A HA -0.215 4.105 4.320 0.000 0.000 0.220 107 A C 1.984 179.397 177.584 -0.284 0.000 1.206 107 A CA 2.545 54.475 52.037 -0.178 0.000 0.647 107 A CB -0.887 18.017 19.000 -0.159 0.000 0.828 107 A HN 0.896 nan 8.150 nan 0.000 0.455 108 E N -0.377 119.598 120.200 -0.375 0.000 2.070 108 E HA -0.138 4.212 4.350 0.000 0.000 0.197 108 E C 2.310 178.526 176.600 -0.639 0.000 1.004 108 E CA 1.627 57.617 56.400 -0.684 0.000 0.805 108 E CB -0.499 28.922 29.700 -0.464 0.000 0.744 108 E HN 0.628 nan 8.360 nan 0.000 0.451 109 A N 0.271 122.914 122.820 -0.295 0.000 1.851 109 A HA -0.225 4.095 4.320 0.000 0.000 0.216 109 A C 2.488 179.993 177.584 -0.131 0.000 1.195 109 A CA 1.977 53.936 52.037 -0.130 0.000 0.622 109 A CB -1.015 17.946 19.000 -0.064 0.000 0.831 109 A HN 0.142 nan 8.150 nan 0.000 0.444 110 V N -0.057 119.766 119.914 -0.153 0.000 2.214 110 V HA -0.257 3.863 4.120 0.000 0.000 0.245 110 V C 3.001 179.023 176.094 -0.120 0.000 1.047 110 V CA 2.180 64.412 62.300 -0.113 0.000 0.998 110 V CB -1.749 30.009 31.823 -0.109 0.000 0.633 110 V HN 0.709 nan 8.190 nan 0.000 0.446 111 A N 0.017 122.719 122.820 -0.197 0.000 1.879 111 A HA -0.338 3.982 4.320 0.000 0.000 0.222 111 A C 2.040 179.573 177.584 -0.085 0.000 1.368 111 A CA 2.953 54.874 52.037 -0.194 0.000 0.707 111 A CB -1.402 17.387 19.000 -0.351 0.000 0.846 111 A HN 0.618 nan 8.150 nan 0.000 0.468 112 Y N 0.036 120.306 120.300 -0.050 0.000 2.193 112 Y HA 0.109 4.659 4.550 0.000 0.000 0.285 112 Y C 1.922 177.798 175.900 -0.041 0.000 1.166 112 Y CA -0.287 57.784 58.100 -0.048 0.000 1.181 112 Y CB -1.752 36.676 38.460 -0.052 0.000 0.976 112 Y HN 0.397 nan 8.280 nan 0.000 0.520 113 A N 2.773 125.644 122.820 0.084 0.000 2.592 113 A HA 0.035 4.355 4.320 0.000 0.000 0.250 113 A C -1.989 175.609 177.584 0.023 0.000 1.017 113 A CA -0.893 51.165 52.037 0.035 0.000 0.794 113 A CB -0.875 18.124 19.000 -0.002 0.000 0.917 113 A HN 0.146 nan 8.150 nan 0.000 0.515 114 P HA 0.368 nan 4.420 nan 0.000 0.275 114 P C 1.565 178.866 177.300 0.002 0.000 1.270 114 P CA 0.366 63.471 63.100 0.009 0.000 0.791 114 P CB 0.373 32.076 31.700 0.005 0.000 1.089 115 R N 0.657 121.157 120.500 -0.001 0.000 2.107 115 R HA -0.114 4.226 4.340 0.000 0.000 0.223 115 R C 2.432 178.729 176.300 -0.005 0.000 1.138 115 R CA 3.034 59.132 56.100 -0.004 0.000 0.900 115 R CB -2.391 27.907 30.300 -0.004 0.000 0.814 115 R HN 0.517 nan 8.270 nan 0.000 0.437 116 K N 1.155 121.552 120.400 -0.004 0.000 2.081 116 K HA -0.306 4.014 4.320 0.000 0.000 0.222 116 K C 1.910 178.507 176.600 -0.005 0.000 1.055 116 K CA 2.532 58.816 56.287 -0.005 0.000 0.954 116 K CB -1.704 30.793 32.500 -0.004 0.000 0.732 116 K HN 0.694 nan 8.250 nan 0.000 0.458 117 D N 0.158 120.555 120.400 -0.004 0.000 2.403 117 D HA 0.036 4.676 4.640 0.000 0.000 0.227 117 D C 1.558 177.853 176.300 -0.009 0.000 0.995 117 D CA 0.687 54.684 54.000 -0.005 0.000 0.928 117 D CB -0.029 40.770 40.800 -0.001 0.000 0.887 117 D HN 0.592 nan 8.370 nan 0.000 0.529 118 L N -0.826 120.390 121.223 -0.011 0.000 2.221 118 L HA 0.066 4.406 4.340 0.000 0.000 0.202 118 L C 2.212 179.074 176.870 -0.013 0.000 1.074 118 L CA 0.335 55.166 54.840 -0.015 0.000 0.795 118 L CB -0.217 41.833 42.059 -0.015 0.000 0.960 118 L HN 0.018 nan 8.230 nan 0.000 0.458 119 L N 0.440 121.657 121.223 -0.010 0.000 2.072 119 L HA -0.122 4.219 4.340 0.000 0.000 0.205 119 L C 3.136 180.002 176.870 -0.007 0.000 1.079 119 L CA 1.470 56.305 54.840 -0.008 0.000 0.752 119 L CB -1.197 40.858 42.059 -0.007 0.000 0.906 119 L HN 0.354 nan 8.230 nan 0.000 0.436 120 E N 1.347 121.543 120.200 -0.006 0.000 2.333 120 E HA -0.155 4.195 4.350 0.000 0.000 0.200 120 E C 1.094 177.691 176.600 -0.006 0.000 1.010 120 E CA 0.908 57.305 56.400 -0.005 0.000 0.841 120 E CB -1.070 28.628 29.700 -0.003 0.000 0.757 120 E HN 0.603 nan 8.360 nan 0.000 0.508 121 I N 1.703 122.267 120.570 -0.009 0.000 2.460 121 I HA 0.299 4.469 4.170 0.000 0.000 0.297 121 I C 0.989 177.100 176.117 -0.010 0.000 1.139 121 I CA -0.116 61.178 61.300 -0.011 0.000 1.340 121 I CB -0.125 37.865 38.000 -0.017 0.000 1.444 121 I HN 0.255 nan 8.210 nan 0.000 0.557 122 K N 4.969 125.365 120.400 -0.007 0.000 2.530 122 K HA 0.325 4.645 4.320 0.000 0.000 0.280 122 K C 1.289 177.885 176.600 -0.008 0.000 1.004 122 K CA 0.561 56.844 56.287 -0.006 0.000 1.071 122 K CB -0.355 32.143 32.500 -0.004 0.000 0.876 122 K HN 1.044 nan 8.250 nan 0.000 0.487 123 G N 0.720 109.516 108.800 -0.007 0.000 2.358 123 G HA2 -0.201 3.759 3.960 0.000 0.000 0.224 123 G HA3 -0.201 3.759 3.960 0.000 0.000 0.224 123 G C 0.313 175.208 174.900 -0.009 0.000 1.073 123 G CA 0.007 45.103 45.100 -0.008 0.000 0.635 123 G HN 0.970 nan 8.290 nan 0.000 0.509 124 I N 4.011 124.574 120.570 -0.011 0.000 2.691 124 I HA 0.243 4.413 4.170 0.000 0.000 0.288 124 I C 1.562 177.673 176.117 -0.011 0.000 1.143 124 I CA 0.165 61.458 61.300 -0.013 0.000 1.364 124 I CB -0.944 37.047 38.000 -0.016 0.000 1.435 124 I HN 0.505 nan 8.210 nan 0.000 0.551 125 S N 4.492 120.186 115.700 -0.010 0.000 2.626 125 S HA 0.314 4.784 4.470 0.000 0.000 0.257 125 S C 0.916 175.511 174.600 -0.008 0.000 1.288 125 S CA -0.098 58.097 58.200 -0.008 0.000 0.980 125 S CB 0.364 63.560 63.200 -0.007 0.000 0.975 125 S HN 0.685 nan 8.310 nan 0.000 0.577 126 E N -1.180 119.016 120.200 -0.007 0.000 2.320 126 E HA 0.585 4.935 4.350 0.000 0.000 0.234 126 E C 0.593 177.188 176.600 -0.007 0.000 1.290 126 E CA -0.056 56.340 56.400 -0.007 0.000 1.545 126 E CB -0.936 28.761 29.700 -0.006 0.000 1.379 126 E HN 1.054 nan 8.360 nan 0.000 0.437 127 A N -0.543 122.273 122.820 -0.008 0.000 2.260 127 A HA 0.207 4.527 4.320 0.000 0.000 0.153 127 A C 1.672 179.250 177.584 -0.010 0.000 1.906 127 A CA 0.740 52.773 52.037 -0.008 0.000 1.444 127 A CB -0.031 18.965 19.000 -0.007 0.000 1.615 127 A HN 0.217 nan 8.150 nan 0.000 0.356 128 K N 0.680 121.074 120.400 -0.010 0.000 2.103 128 K HA 0.094 4.414 4.320 0.000 0.000 0.204 128 K C 1.926 178.516 176.600 -0.015 0.000 1.052 128 K CA 1.450 57.729 56.287 -0.012 0.000 0.945 128 K CB -0.161 32.331 32.500 -0.012 0.000 0.722 128 K HN 0.424 nan 8.250 nan 0.000 0.443 129 A N 1.158 123.969 122.820 -0.015 0.000 1.935 129 A HA -0.080 4.240 4.320 0.000 0.000 0.214 129 A C 1.468 179.042 177.584 -0.017 0.000 1.178 129 A CA 1.361 53.388 52.037 -0.018 0.000 0.640 129 A CB -0.271 18.719 19.000 -0.016 0.000 0.825 129 A HN 0.336 nan 8.150 nan 0.000 0.447 130 D N 0.043 120.436 120.400 -0.013 0.000 2.309 130 D HA -0.052 4.588 4.640 0.000 0.000 0.212 130 D C 1.953 178.245 176.300 -0.013 0.000 0.968 130 D CA 1.689 55.682 54.000 -0.012 0.000 0.882 130 D CB -0.037 40.758 40.800 -0.009 0.000 0.918 130 D HN 0.597 nan 8.370 nan 0.000 0.503 131 K N 0.351 120.742 120.400 -0.014 0.000 2.356 131 K HA 0.155 4.475 4.320 0.000 0.000 0.195 131 K C 2.145 178.733 176.600 -0.020 0.000 1.037 131 K CA 0.015 56.292 56.287 -0.015 0.000 1.014 131 K CB -0.523 31.968 32.500 -0.014 0.000 0.815 131 K HN 0.121 nan 8.250 nan 0.000 0.507 132 L N 0.175 121.383 121.223 -0.024 0.000 2.068 132 L HA -0.004 4.336 4.340 0.000 0.000 0.204 132 L C 3.259 180.106 176.870 -0.039 0.000 1.076 132 L CA 1.094 55.914 54.840 -0.033 0.000 0.753 132 L CB -0.902 41.135 42.059 -0.036 0.000 0.910 132 L HN 0.356 nan 8.230 nan 0.000 0.439 133 L N -0.068 121.135 121.223 -0.034 0.000 1.997 133 L HA -0.324 4.016 4.340 0.000 0.000 0.216 133 L C 2.309 179.162 176.870 -0.030 0.000 1.074 133 L CA 3.030 57.851 54.840 -0.032 0.000 0.763 133 L CB -1.948 40.099 42.059 -0.021 0.000 0.890 133 L HN 0.412 nan 8.230 nan 0.000 0.434 134 N N -1.116 117.570 118.700 -0.022 0.000 2.043 134 N HA -0.218 4.522 4.740 0.000 0.000 0.193 134 N C 2.001 177.498 175.510 -0.022 0.000 1.037 134 N CA 1.655 54.694 53.050 -0.018 0.000 0.851 134 N CB -0.208 38.271 38.487 -0.012 0.000 1.027 134 N HN 0.724 nan 8.380 nan 0.000 0.422 135 E N -0.165 120.020 120.200 -0.025 0.000 2.150 135 E HA 0.056 4.406 4.350 0.000 0.000 0.193 135 E C 1.688 178.265 176.600 -0.038 0.000 0.985 135 E CA 1.148 57.531 56.400 -0.028 0.000 0.814 135 E CB -0.441 29.243 29.700 -0.027 0.000 0.752 135 E HN 0.420 nan 8.360 nan 0.000 0.466 136 A N 0.955 123.745 122.820 -0.050 0.000 1.855 136 A HA -0.008 4.312 4.320 0.000 0.000 0.215 136 A C 2.490 180.033 177.584 -0.068 0.000 1.191 136 A CA 1.987 53.980 52.037 -0.073 0.000 0.613 136 A CB -1.243 17.699 19.000 -0.098 0.000 0.829 136 A HN 0.363 nan 8.150 nan 0.000 0.442 137 A N -0.513 122.275 122.820 -0.054 0.000 2.023 137 A HA -0.212 4.108 4.320 0.000 0.000 0.223 137 A C 2.348 179.915 177.584 -0.029 0.000 1.180 137 A CA 3.121 55.134 52.037 -0.039 0.000 0.659 137 A CB -1.064 17.923 19.000 -0.023 0.000 0.817 137 A HN 0.915 nan 8.150 nan 0.000 0.466 138 R N -0.525 119.958 120.500 -0.027 0.000 2.307 138 R HA 0.384 4.724 4.340 0.000 0.000 0.199 138 R C 1.699 177.985 176.300 -0.023 0.000 1.000 138 R CA 1.435 57.523 56.100 -0.019 0.000 1.023 138 R CB -1.098 29.193 30.300 -0.016 0.000 0.908 138 R HN 0.684 nan 8.270 nan 0.000 0.473 139 L N -1.843 119.358 121.223 -0.036 0.000 2.624 139 L HA 0.343 4.683 4.340 0.000 0.000 0.222 139 L C 0.131 176.972 176.870 -0.048 0.000 1.046 139 L CA -0.093 54.723 54.840 -0.040 0.000 0.872 139 L CB 0.447 42.476 42.059 -0.050 0.000 1.190 139 L HN -0.031 nan 8.230 nan 0.000 0.487 140 V N 2.179 122.052 119.914 -0.068 0.000 2.318 140 V HA 0.298 4.418 4.120 0.000 0.000 0.271 140 V C -2.214 173.864 176.094 -0.027 0.000 1.030 140 V CA -1.486 60.770 62.300 -0.073 0.000 0.844 140 V CB 0.682 32.400 31.823 -0.176 0.000 1.015 140 V HN -0.044 nan 8.190 nan 0.000 0.460 141 P HA 0.054 nan 4.420 nan 0.000 0.256 141 P C 0.270 177.590 177.300 0.034 0.000 1.173 141 P CA 0.703 63.817 63.100 0.023 0.000 0.768 141 P CB 0.204 31.929 31.700 0.042 0.000 0.758 142 M N 2.318 121.925 119.600 0.011 0.000 2.625 142 M HA 0.272 4.752 4.480 0.000 0.000 0.396 142 M C 0.640 176.902 176.300 -0.062 0.000 1.174 142 M CA 0.149 55.450 55.300 0.001 0.000 0.898 142 M CB 0.853 33.456 32.600 0.006 0.000 1.450 142 M HN 0.332 nan 8.290 nan 0.000 0.522 143 G N -0.364 108.397 108.800 -0.064 0.000 3.209 143 G HA2 0.696 4.656 3.960 0.000 0.000 0.236 143 G HA3 0.696 4.656 3.960 0.000 0.000 0.236 143 G C -0.909 173.893 174.900 -0.164 0.000 1.329 143 G CA -0.525 44.502 45.100 -0.121 0.000 1.015 143 G HN 0.066 nan 8.290 nan 0.000 0.571 144 F N -0.516 119.435 119.950 0.002 0.000 2.435 144 F HA 0.499 5.027 4.527 0.000 0.000 0.316 144 F C 0.782 176.591 175.800 0.015 0.000 1.220 144 F CA 0.141 58.139 58.000 -0.003 0.000 1.241 144 F CB 1.533 40.528 39.000 -0.008 0.000 1.234 144 F HN 0.316 nan 8.300 nan 0.000 0.569 145 V N -2.174 117.881 119.914 0.235 0.000 3.023 145 V HA 0.408 4.528 4.120 0.000 0.000 0.294 145 V C -0.352 175.831 176.094 0.149 0.000 1.324 145 V CA -1.058 61.338 62.300 0.160 0.000 0.979 145 V CB 0.606 32.522 31.823 0.154 0.000 1.093 145 V HN 0.960 nan 8.190 nan 0.000 0.434 146 T N 1.664 116.289 114.554 0.118 0.000 2.788 146 T HA 0.438 4.788 4.350 0.000 0.000 0.333 146 T C 1.454 176.228 174.700 0.123 0.000 1.090 146 T CA 0.843 63.001 62.100 0.095 0.000 1.094 146 T CB 1.156 70.068 68.868 0.074 0.000 0.999 146 T HN 2.155 nan 8.240 nan 0.000 0.549 147 A N 1.421 124.303 122.820 0.103 0.000 2.066 147 A HA 0.375 4.695 4.320 0.000 0.000 0.218 147 A C 2.542 180.242 177.584 0.192 0.000 1.157 147 A CA 1.311 53.423 52.037 0.126 0.000 0.670 147 A CB -1.131 17.913 19.000 0.074 0.000 0.804 147 A HN 1.201 nan 8.150 nan 0.000 0.453 148 A N -0.297 122.619 122.820 0.159 0.000 1.911 148 A HA -0.036 4.284 4.320 0.000 0.000 0.212 148 A C 1.884 179.584 177.584 0.195 0.000 1.189 148 A CA 1.342 53.493 52.037 0.190 0.000 0.639 148 A CB -0.444 18.636 19.000 0.133 0.000 0.839 148 A HN 0.445 nan 8.150 nan 0.000 0.449 149 D N -0.453 120.039 120.400 0.154 0.000 2.170 149 D HA -0.243 4.397 4.640 0.000 0.000 0.193 149 D C 1.646 178.047 176.300 0.168 0.000 1.004 149 D CA 1.732 55.809 54.000 0.128 0.000 0.860 149 D CB -0.317 40.554 40.800 0.118 0.000 0.931 149 D HN 0.332 nan 8.370 nan 0.000 0.448 150 F N 1.068 121.060 119.950 0.069 0.000 2.051 150 F HA -0.196 4.332 4.527 0.000 0.000 0.296 150 F C 2.476 178.327 175.800 0.084 0.000 1.122 150 F CA 2.183 60.222 58.000 0.065 0.000 1.201 150 F CB -1.122 37.917 39.000 0.066 0.000 0.978 150 F HN 0.094 nan 8.300 nan 0.000 0.472 151 H N -0.104 119.010 119.070 0.073 0.000 2.518 151 H HA -0.140 4.416 4.556 0.000 0.000 0.292 151 H C 1.975 177.241 175.328 -0.103 0.000 1.068 151 H CA 2.181 58.190 56.048 -0.066 0.000 1.275 151 H CB -0.329 29.460 29.762 0.045 0.000 1.375 151 H HN 0.326 nan 8.280 nan 0.000 0.563 152 M N 0.427 119.915 119.600 -0.188 0.000 2.111 152 M HA -0.011 4.469 4.480 0.000 0.000 0.257 152 M C 2.544 178.682 176.300 -0.270 0.000 1.096 152 M CA 1.965 57.119 55.300 -0.243 0.000 1.117 152 M CB -1.275 31.266 32.600 -0.098 0.000 1.265 152 M HN 0.403 nan 8.290 nan 0.000 0.427 153 R N 0.267 120.645 120.500 -0.203 0.000 2.279 153 R HA -0.310 4.030 4.340 0.000 0.000 0.264 153 R C 2.594 178.723 176.300 -0.285 0.000 1.138 153 R CA 3.249 59.221 56.100 -0.214 0.000 0.981 153 R CB -1.057 29.124 30.300 -0.198 0.000 0.909 153 R HN 0.807 nan 8.270 nan 0.000 0.462 154 R N 0.562 120.806 120.500 -0.427 0.000 2.070 154 R HA -0.106 4.234 4.340 0.000 0.000 0.232 154 R C 2.295 178.454 176.300 -0.235 0.000 1.138 154 R CA 2.033 57.914 56.100 -0.365 0.000 0.936 154 R CB -1.553 28.511 30.300 -0.393 0.000 0.839 154 R HN 0.371 nan 8.270 nan 0.000 0.429 155 S N 0.268 115.806 115.700 -0.270 0.000 2.370 155 S HA -0.143 4.327 4.470 0.000 0.000 0.226 155 S C 2.508 177.027 174.600 -0.135 0.000 1.033 155 S CA 1.679 59.764 58.200 -0.191 0.000 1.011 155 S CB -0.625 62.437 63.200 -0.230 0.000 0.852 155 S HN 0.896 nan 8.310 nan 0.000 0.457 156 E N 1.560 121.678 120.200 -0.136 0.000 2.253 156 E HA 0.019 4.369 4.350 0.000 0.000 0.202 156 E C 1.079 177.634 176.600 -0.075 0.000 1.014 156 E CA 1.308 57.653 56.400 -0.092 0.000 0.823 156 E CB -1.800 27.850 29.700 -0.085 0.000 0.736 156 E HN 0.763 nan 8.360 nan 0.000 0.478 157 L N 0.092 121.261 121.223 -0.089 0.000 2.543 157 L HA 0.489 4.829 4.340 0.000 0.000 0.285 157 L C 0.733 177.577 176.870 -0.044 0.000 1.236 157 L CA 0.218 55.021 54.840 -0.063 0.000 0.871 157 L CB -0.452 41.567 42.059 -0.067 0.000 1.121 157 L HN 0.384 nan 8.230 nan 0.000 0.501 158 I N 1.502 122.055 120.570 -0.028 0.000 2.385 158 I HA 0.571 4.741 4.170 0.000 0.000 0.294 158 I C 0.275 176.382 176.117 -0.017 0.000 0.988 158 I CA -0.233 61.054 61.300 -0.021 0.000 1.265 158 I CB 1.331 39.323 38.000 -0.014 0.000 1.388 158 I HN 0.716 nan 8.210 nan 0.000 0.480 159 C N 6.368 125.658 119.300 -0.017 0.000 2.455 159 C HA 0.663 5.124 4.460 0.000 0.000 0.320 159 C C -0.033 174.947 174.990 -0.018 0.000 1.226 159 C CA -0.932 58.077 59.018 -0.014 0.000 1.569 159 C CB 0.692 28.425 27.740 -0.012 0.000 2.200 159 C HN 0.546 nan 8.230 nan 0.000 0.491 160 L N 2.092 123.303 121.223 -0.021 0.000 2.334 160 L HA 0.617 4.957 4.340 0.000 0.000 0.275 160 L C 0.759 177.607 176.870 -0.036 0.000 1.036 160 L CA -0.010 54.810 54.840 -0.034 0.000 0.807 160 L CB 1.192 43.226 42.059 -0.041 0.000 1.231 160 L HN 0.686 nan 8.230 nan 0.000 0.438 161 T N -1.416 113.109 114.554 -0.049 0.000 2.874 161 T HA 0.238 4.589 4.350 0.000 0.000 0.281 161 T C 1.046 175.713 174.700 -0.055 0.000 0.994 161 T CA 0.117 62.193 62.100 -0.040 0.000 1.015 161 T CB 1.138 69.991 68.868 -0.025 0.000 1.028 161 T HN 0.847 nan 8.240 nan 0.000 0.523 162 T N -0.720 113.805 114.554 -0.048 0.000 3.039 162 T HA 0.404 4.754 4.350 0.000 0.000 0.250 162 T C 1.579 176.239 174.700 -0.067 0.000 1.052 162 T CA 0.722 62.775 62.100 -0.078 0.000 1.125 162 T CB -0.066 68.738 68.868 -0.107 0.000 0.908 162 T HN 1.400 nan 8.240 nan 0.000 0.473 163 G N 0.717 109.506 108.800 -0.019 0.000 2.205 163 G HA2 -0.093 3.867 3.960 0.000 0.000 0.180 163 G HA3 -0.093 3.867 3.960 0.000 0.000 0.180 163 G C 0.180 175.073 174.900 -0.012 0.000 1.004 163 G CA 0.103 45.225 45.100 0.037 0.000 0.670 163 G HN 1.051 nan 8.290 nan 0.000 0.496 164 S N 0.312 115.994 115.700 -0.030 0.000 2.718 164 S HA 0.568 5.038 4.470 0.000 0.000 0.294 164 S C 1.351 175.958 174.600 0.013 0.000 1.157 164 S CA 0.232 58.423 58.200 -0.016 0.000 1.121 164 S CB 0.976 64.163 63.200 -0.022 0.000 1.015 164 S HN 0.320 nan 8.310 nan 0.000 0.479 165 K N 3.245 123.655 120.400 0.017 0.000 2.052 165 K HA -0.196 4.124 4.320 0.000 0.000 0.215 165 K C 1.746 178.366 176.600 0.034 0.000 1.053 165 K CA 2.188 58.489 56.287 0.024 0.000 0.934 165 K CB -0.221 32.292 32.500 0.022 0.000 0.717 165 K HN 0.614 nan 8.250 nan 0.000 0.450 166 N N 0.865 119.594 118.700 0.047 0.000 2.060 166 N HA -0.213 4.527 4.740 0.000 0.000 0.195 166 N C 1.798 177.354 175.510 0.075 0.000 1.028 166 N CA 1.231 54.320 53.050 0.064 0.000 0.861 166 N CB -0.317 38.221 38.487 0.084 0.000 1.029 166 N HN 0.067 nan 8.380 nan 0.000 0.428 167 L N 1.844 123.116 121.223 0.081 0.000 2.023 167 L HA -0.072 4.268 4.340 0.000 0.000 0.205 167 L C 1.643 178.538 176.870 0.042 0.000 1.073 167 L CA 1.648 56.535 54.840 0.079 0.000 0.745 167 L CB -0.810 41.273 42.059 0.040 0.000 0.900 167 L HN -0.011 nan 8.230 nan 0.000 0.435 168 D N -0.827 119.585 120.400 0.021 0.000 2.137 168 D HA -0.245 4.395 4.640 0.000 0.000 0.189 168 D C 2.010 178.323 176.300 0.023 0.000 0.998 168 D CA 2.206 56.215 54.000 0.015 0.000 0.839 168 D CB -0.649 40.158 40.800 0.012 0.000 0.962 168 D HN 0.289 nan 8.370 nan 0.000 0.446 169 T N 0.860 115.430 114.554 0.027 0.000 2.751 169 T HA -0.207 4.143 4.350 0.000 0.000 0.268 169 T C 1.842 176.560 174.700 0.030 0.000 1.045 169 T CA 0.872 62.988 62.100 0.027 0.000 1.142 169 T CB -0.344 68.542 68.868 0.030 0.000 0.851 169 T HN 0.023 nan 8.240 nan 0.000 0.474 170 L N 0.146 121.392 121.223 0.038 0.000 2.131 170 L HA 0.241 4.581 4.340 0.000 0.000 0.206 170 L C 1.871 178.759 176.870 0.029 0.000 1.087 170 L CA 1.380 56.242 54.840 0.038 0.000 0.767 170 L CB -0.300 41.791 42.059 0.053 0.000 0.917 170 L HN 0.250 nan 8.230 nan 0.000 0.441 171 L N -0.521 120.718 121.223 0.027 0.000 2.599 171 L HA 0.205 4.545 4.340 0.000 0.000 0.230 171 L C 1.268 178.147 176.870 0.016 0.000 1.141 171 L CA 0.587 55.439 54.840 0.020 0.000 0.877 171 L CB -0.656 41.414 42.059 0.018 0.000 1.009 171 L HN 0.523 nan 8.230 nan 0.000 0.447 172 G N -0.340 108.470 108.800 0.017 0.000 2.149 172 G HA2 -0.155 3.805 3.960 0.000 0.000 0.235 172 G HA3 -0.155 3.805 3.960 0.000 0.000 0.235 172 G C 0.764 175.670 174.900 0.010 0.000 1.018 172 G CA 0.086 45.194 45.100 0.015 0.000 0.728 172 G HN 0.605 nan 8.290 nan 0.000 0.508 173 G N -2.431 106.375 108.800 0.010 0.000 2.428 173 G HA2 0.528 4.488 3.960 0.000 0.000 0.199 173 G HA3 0.528 4.488 3.960 0.000 0.000 0.199 173 G C 1.396 176.297 174.900 0.001 0.000 1.005 173 G CA 0.941 46.045 45.100 0.005 0.000 0.671 173 G HN 2.831 nan 8.290 nan 0.000 0.485 174 G N -1.652 107.148 108.800 0.001 0.000 2.362 174 G HA2 0.509 4.469 3.960 0.000 0.000 0.288 174 G HA3 0.509 4.469 3.960 0.000 0.000 0.288 174 G C -0.033 174.866 174.900 -0.002 0.000 1.305 174 G CA 0.442 45.539 45.100 -0.004 0.000 0.910 174 G HN 1.836 nan 8.290 nan 0.000 0.518 175 V N -1.111 118.800 119.914 -0.005 0.000 2.540 175 V HA 0.548 4.668 4.120 0.000 0.000 0.297 175 V C 0.520 176.613 176.094 -0.002 0.000 1.024 175 V CA 0.244 62.544 62.300 0.000 0.000 1.105 175 V CB 1.015 32.837 31.823 -0.001 0.000 0.938 175 V HN 0.840 nan 8.190 nan 0.000 0.482 176 E N 3.562 123.763 120.200 0.002 0.000 2.366 176 E HA 0.388 4.738 4.350 0.000 0.000 0.266 176 E C 0.486 177.086 176.600 0.000 0.000 1.051 176 E CA -0.110 56.289 56.400 -0.002 0.000 0.884 176 E CB 0.969 30.669 29.700 0.000 0.000 1.006 176 E HN 1.059 nan 8.360 nan 0.000 0.417 177 T N 0.208 114.761 114.554 -0.002 0.000 2.918 177 T HA 0.511 4.861 4.350 0.000 0.000 0.283 177 T C 1.073 175.777 174.700 0.005 0.000 1.001 177 T CA -0.039 62.064 62.100 0.005 0.000 1.041 177 T CB 1.491 70.363 68.868 0.006 0.000 1.028 177 T HN 0.706 nan 8.240 nan 0.000 0.511 178 G N 0.811 109.621 108.800 0.017 0.000 2.253 178 G HA2 -0.213 3.748 3.960 0.000 0.000 0.251 178 G HA3 -0.213 3.748 3.960 0.000 0.000 0.251 178 G C 0.230 175.138 174.900 0.014 0.000 0.998 178 G CA 0.433 45.544 45.100 0.017 0.000 0.621 178 G HN 1.854 nan 8.290 nan 0.000 0.524 179 S N -0.295 115.412 115.700 0.011 0.000 2.548 179 S HA 0.802 5.272 4.470 0.000 0.000 0.286 179 S C 0.038 174.645 174.600 0.012 0.000 1.098 179 S CA -0.969 57.237 58.200 0.010 0.000 0.930 179 S CB 2.385 65.592 63.200 0.011 0.000 1.070 179 S HN 0.575 nan 8.310 nan 0.000 0.480 180 I N 1.798 122.376 120.570 0.012 0.000 2.938 180 I HA 0.258 4.428 4.170 0.000 0.000 0.285 180 I C 0.123 176.258 176.117 0.030 0.000 1.182 180 I CA 0.131 61.444 61.300 0.022 0.000 1.388 180 I CB 1.042 39.061 38.000 0.031 0.000 1.390 180 I HN 0.696 nan 8.210 nan 0.000 0.600 181 T N 4.290 118.866 114.554 0.038 0.000 3.011 181 T HA 0.192 4.542 4.350 0.000 0.000 0.303 181 T C -0.775 173.966 174.700 0.068 0.000 0.997 181 T CA -0.609 61.519 62.100 0.047 0.000 1.007 181 T CB 1.424 70.313 68.868 0.035 0.000 1.017 181 T HN 0.557 nan 8.240 nan 0.000 0.443 182 E N 3.767 124.024 120.200 0.095 0.000 2.151 182 E HA 0.515 4.865 4.350 0.000 0.000 0.275 182 E C -1.074 175.640 176.600 0.191 0.000 0.936 182 E CA -0.655 55.831 56.400 0.144 0.000 0.777 182 E CB 0.832 30.628 29.700 0.160 0.000 1.108 182 E HN 0.492 nan 8.360 nan 0.000 0.401 183 L N 6.777 128.122 121.223 0.203 0.000 2.316 183 L HA 0.477 4.817 4.340 0.000 0.000 0.280 183 L C -0.846 176.198 176.870 0.290 0.000 1.006 183 L CA -0.869 54.092 54.840 0.203 0.000 0.836 183 L CB 0.376 42.626 42.059 0.318 0.000 1.221 183 L HN 0.503 nan 8.230 nan 0.000 0.418 184 F N 1.145 121.142 119.950 0.078 0.000 2.576 184 F HA 1.000 5.527 4.527 0.000 0.000 0.313 184 F C -0.027 175.849 175.800 0.127 0.000 1.078 184 F CA -0.757 57.301 58.000 0.097 0.000 0.921 184 F CB 2.152 41.176 39.000 0.040 0.000 1.232 184 F HN 0.427 nan 8.300 nan 0.000 0.459 185 G N 1.096 110.082 108.800 0.311 0.000 2.356 185 G HA2 0.337 4.297 3.960 0.000 0.000 0.294 185 G HA3 0.337 4.297 3.960 0.000 0.000 0.294 185 G C -2.022 172.993 174.900 0.192 0.000 1.423 185 G CA -1.086 44.140 45.100 0.209 0.000 0.806 185 G HN 0.775 nan 8.290 nan 0.000 0.527 186 E N -0.762 119.524 120.200 0.143 0.000 2.392 186 E HA 0.443 4.793 4.350 0.000 0.000 0.256 186 E C 0.946 177.601 176.600 0.091 0.000 1.145 186 E CA 0.141 56.605 56.400 0.107 0.000 0.929 186 E CB 0.586 30.335 29.700 0.082 0.000 0.998 186 E HN 0.812 nan 8.360 nan 0.000 0.442 187 F N 0.958 120.953 119.950 0.074 0.000 2.642 187 F HA -0.028 4.499 4.527 0.000 0.000 0.371 187 F C 1.327 177.161 175.800 0.056 0.000 1.120 187 F CA 0.506 58.544 58.000 0.064 0.000 1.331 187 F CB -0.920 38.111 39.000 0.051 0.000 1.044 187 F HN 0.697 nan 8.300 nan 0.000 0.594 188 R N 0.747 121.280 120.500 0.054 0.000 3.333 188 R HA -0.149 4.191 4.340 0.000 0.000 0.256 188 R C 0.707 177.028 176.300 0.036 0.000 1.010 188 R CA 0.892 57.017 56.100 0.042 0.000 0.680 188 R CB -2.243 28.075 30.300 0.031 0.000 1.102 188 R HN 1.112 nan 8.270 nan 0.000 0.440 189 T N -3.448 111.133 114.554 0.046 0.000 3.215 189 T HA 0.410 4.760 4.350 0.000 0.000 0.271 189 T C 1.107 175.803 174.700 -0.007 0.000 1.012 189 T CA 0.193 62.312 62.100 0.032 0.000 0.899 189 T CB 1.382 70.297 68.868 0.078 0.000 1.089 189 T HN 0.684 nan 8.240 nan 0.000 0.552 190 G N 1.694 110.491 108.800 -0.003 0.000 2.140 190 G HA2 -0.239 3.721 3.960 0.000 0.000 0.211 190 G HA3 -0.239 3.721 3.960 0.000 0.000 0.211 190 G C 0.582 175.401 174.900 -0.134 0.000 1.013 190 G CA 0.296 45.398 45.100 0.003 0.000 0.705 190 G HN 0.539 nan 8.290 nan 0.000 0.508 191 K N 0.060 120.403 120.400 -0.095 0.000 2.057 191 K HA 0.223 4.543 4.320 0.000 0.000 0.209 191 K C 2.581 179.195 176.600 0.024 0.000 1.028 191 K CA 0.777 57.010 56.287 -0.089 0.000 0.950 191 K CB -0.607 31.941 32.500 0.081 0.000 0.784 191 K HN 0.192 nan 8.250 nan 0.000 0.448 192 S N 1.188 116.948 115.700 0.100 0.000 2.425 192 S HA -0.295 4.175 4.470 0.000 0.000 0.256 192 S C 2.084 176.873 174.600 0.314 0.000 1.101 192 S CA 1.917 60.241 58.200 0.207 0.000 1.188 192 S CB -0.343 62.988 63.200 0.217 0.000 1.085 192 S HN 0.225 nan 8.310 nan 0.000 0.439 193 Q N 0.625 120.536 119.800 0.186 0.000 2.096 193 Q HA -0.125 4.215 4.340 0.000 0.000 0.208 193 Q C 2.278 178.368 176.000 0.149 0.000 0.993 193 Q CA 1.706 57.594 55.803 0.142 0.000 0.862 193 Q CB -1.038 27.725 28.738 0.041 0.000 0.915 193 Q HN 0.672 nan 8.270 nan 0.000 0.416 194 L N -0.154 121.076 121.223 0.011 0.000 1.970 194 L HA -0.266 4.074 4.340 0.000 0.000 0.212 194 L C 2.418 179.313 176.870 0.042 0.000 1.071 194 L CA 1.590 56.394 54.840 -0.060 0.000 0.751 194 L CB -0.470 41.460 42.059 -0.215 0.000 0.889 194 L HN 0.279 nan 8.230 nan 0.000 0.432 195 C N -0.196 119.134 119.300 0.051 0.000 2.294 195 C HA -0.345 4.115 4.460 0.000 0.000 0.265 195 C C 2.406 177.449 174.990 0.088 0.000 1.115 195 C CA 1.658 60.688 59.018 0.020 0.000 1.809 195 C CB -1.758 25.957 27.740 -0.042 0.000 2.010 195 C HN 0.654 nan 8.230 nan 0.000 0.425 196 H N 0.131 119.314 119.070 0.189 0.000 2.261 196 H HA -0.166 4.390 4.556 0.000 0.000 0.290 196 H C 2.255 177.644 175.328 0.102 0.000 1.081 196 H CA 2.459 58.623 56.048 0.194 0.000 1.196 196 H CB -1.146 28.694 29.762 0.130 0.000 1.350 196 H HN 0.458 nan 8.280 nan 0.000 0.498 197 T N 1.199 115.873 114.554 0.201 0.000 2.531 197 T HA -0.284 4.066 4.350 0.000 0.000 0.261 197 T C 2.244 176.949 174.700 0.008 0.000 1.141 197 T CA 1.794 63.941 62.100 0.078 0.000 1.176 197 T CB -0.806 68.082 68.868 0.034 0.000 0.863 197 T HN 0.180 nan 8.240 nan 0.000 0.424 198 L N 0.672 121.891 121.223 -0.007 0.000 2.123 198 L HA -0.291 4.050 4.340 0.000 0.000 0.217 198 L C 2.783 179.646 176.870 -0.012 0.000 1.081 198 L CA 1.505 56.325 54.840 -0.032 0.000 0.772 198 L CB -0.625 41.420 42.059 -0.023 0.000 0.890 198 L HN 0.373 nan 8.230 nan 0.000 0.437 199 A N -1.607 121.242 122.820 0.047 0.000 2.225 199 A HA -0.043 4.277 4.320 0.000 0.000 0.215 199 A C 1.997 179.608 177.584 0.045 0.000 1.164 199 A CA 1.507 53.594 52.037 0.083 0.000 0.710 199 A CB -0.191 18.913 19.000 0.173 0.000 0.780 199 A HN 0.317 nan 8.150 nan 0.000 0.473 200 V N -1.376 118.533 119.914 -0.008 0.000 2.996 200 V HA -0.075 4.045 4.120 0.000 0.000 0.235 200 V C 2.341 178.335 176.094 -0.167 0.000 1.205 200 V CA 1.488 63.752 62.300 -0.059 0.000 1.225 200 V CB -0.445 31.346 31.823 -0.053 0.000 0.995 200 V HN 0.630 nan 8.190 nan 0.000 0.484 201 T N -0.510 113.880 114.554 -0.273 0.000 3.118 201 T HA -0.201 4.149 4.350 0.000 0.000 0.269 201 T C 1.575 176.163 174.700 -0.186 0.000 1.166 201 T CA 1.182 63.067 62.100 -0.358 0.000 1.073 201 T CB -1.345 67.283 68.868 -0.401 0.000 0.884 201 T HN 0.732 nan 8.240 nan 0.000 0.550 202 C N -0.052 119.179 119.300 -0.114 0.000 2.673 202 C HA 0.313 4.773 4.460 0.000 0.000 0.264 202 C C 1.982 176.933 174.990 -0.065 0.000 1.304 202 C CA -0.499 58.477 59.018 -0.069 0.000 1.727 202 C CB -0.866 26.854 27.740 -0.034 0.000 1.932 202 C HN 0.582 nan 8.230 nan 0.000 0.563 203 Q N 0.658 120.411 119.800 -0.079 0.000 2.282 203 Q HA 0.344 4.684 4.340 0.000 0.000 0.206 203 Q C 0.139 176.099 176.000 -0.066 0.000 0.878 203 Q CA -0.201 55.560 55.803 -0.070 0.000 0.944 203 Q CB 0.452 29.152 28.738 -0.063 0.000 1.100 203 Q HN 0.485 nan 8.270 nan 0.000 0.509 204 I N 2.345 122.862 120.570 -0.089 0.000 2.779 204 I HA 0.150 4.320 4.170 0.000 0.000 0.285 204 I C -2.138 173.955 176.117 -0.040 0.000 1.134 204 I CA -3.070 58.189 61.300 -0.068 0.000 1.398 204 I CB -0.091 37.832 38.000 -0.128 0.000 1.404 204 I HN -0.166 nan 8.210 nan 0.000 0.587 205 P HA 0.092 nan 4.420 nan 0.000 0.263 205 P C 1.055 178.350 177.300 -0.008 0.000 1.195 205 P CA 0.035 63.130 63.100 -0.008 0.000 0.762 205 P CB 0.443 32.146 31.700 0.005 0.000 0.799 206 L N 2.770 123.987 121.223 -0.011 0.000 2.103 206 L HA -0.300 4.040 4.340 0.000 0.000 0.215 206 L C 1.976 178.843 176.870 -0.004 0.000 1.080 206 L CA 1.893 56.726 54.840 -0.011 0.000 0.764 206 L CB -0.797 41.256 42.059 -0.010 0.000 0.890 206 L HN 0.521 nan 8.230 nan 0.000 0.435 207 D N 0.105 120.506 120.400 0.001 0.000 2.144 207 D HA -0.197 4.443 4.640 0.000 0.000 0.200 207 D C 2.076 178.384 176.300 0.013 0.000 0.978 207 D CA 1.386 55.389 54.000 0.006 0.000 0.833 207 D CB -0.266 40.538 40.800 0.007 0.000 0.961 207 D HN 0.456 nan 8.370 nan 0.000 0.470 208 I N -0.176 120.406 120.570 0.020 0.000 2.480 208 I HA 0.110 4.280 4.170 0.000 0.000 0.251 208 I C 2.180 178.316 176.117 0.033 0.000 1.124 208 I CA 1.322 62.645 61.300 0.039 0.000 1.444 208 I CB 0.186 38.228 38.000 0.070 0.000 1.098 208 I HN 0.318 nan 8.210 nan 0.000 0.428 209 G N -0.583 108.222 108.800 0.009 0.000 3.724 209 G HA2 -0.027 3.933 3.960 0.000 0.000 0.212 209 G HA3 -0.027 3.933 3.960 0.000 0.000 0.212 209 G C 0.692 175.570 174.900 -0.036 0.000 0.928 209 G CA -0.094 45.002 45.100 -0.007 0.000 0.879 209 G HN 0.437 nan 8.290 nan 0.000 0.424 210 G N -0.188 108.581 108.800 -0.051 0.000 2.468 210 G HA2 0.477 4.437 3.960 0.000 0.000 0.264 210 G HA3 0.477 4.437 3.960 0.000 0.000 0.264 210 G C 1.088 175.962 174.900 -0.044 0.000 1.460 210 G CA 0.523 45.582 45.100 -0.067 0.000 1.060 210 G HN 1.186 nan 8.290 nan 0.000 0.543 211 G N -2.369 106.405 108.800 -0.045 0.000 3.104 211 G HA2 0.333 4.293 3.960 0.000 0.000 0.237 211 G HA3 0.333 4.293 3.960 0.000 0.000 0.237 211 G C 0.430 175.313 174.900 -0.029 0.000 1.035 211 G CA 0.716 45.799 45.100 -0.029 0.000 0.844 211 G HN 0.672 nan 8.290 nan 0.000 0.531 212 E N -0.928 119.248 120.200 -0.039 0.000 3.146 212 E HA -0.184 4.166 4.350 0.000 0.000 0.277 212 E C 0.995 177.561 176.600 -0.057 0.000 1.003 212 E CA 0.307 56.682 56.400 -0.042 0.000 0.861 212 E CB -1.126 28.556 29.700 -0.030 0.000 1.436 212 E HN 0.536 nan 8.360 nan 0.000 0.455 213 G N -0.167 108.596 108.800 -0.061 0.000 2.597 213 G HA2 0.506 4.466 3.960 0.000 0.000 0.317 213 G HA3 0.506 4.466 3.960 0.000 0.000 0.317 213 G C -0.099 174.713 174.900 -0.147 0.000 1.230 213 G CA -0.728 44.313 45.100 -0.099 0.000 0.996 213 G HN -0.090 nan 8.290 nan 0.000 0.490 214 K N -1.581 118.628 120.400 -0.317 0.000 2.614 214 K HA 0.421 4.741 4.320 0.000 0.000 0.275 214 K C -0.603 175.946 176.600 -0.086 0.000 1.055 214 K CA -0.092 55.963 56.287 -0.386 0.000 0.961 214 K CB 0.658 32.569 32.500 -0.981 0.000 1.220 214 K HN 0.433 nan 8.250 nan 0.000 0.491 215 C N 0.948 120.307 119.300 0.098 0.000 2.642 215 C HA 0.453 4.913 4.460 0.000 0.000 0.344 215 C C -1.384 173.787 174.990 0.301 0.000 1.110 215 C CA -0.880 58.288 59.018 0.251 0.000 1.298 215 C CB 0.144 27.956 27.740 0.120 0.000 1.827 215 C HN 0.632 nan 8.230 nan 0.000 0.467 216 L N 5.873 127.191 121.223 0.159 0.000 2.264 216 L HA 0.580 4.920 4.340 0.000 0.000 0.289 216 L C -1.152 175.712 176.870 -0.010 0.000 1.044 216 L CA -0.048 54.779 54.840 -0.021 0.000 0.807 216 L CB 0.827 42.745 42.059 -0.234 0.000 1.192 216 L HN 0.779 nan 8.230 nan 0.000 0.425 217 Y N 5.958 126.174 120.300 -0.140 0.000 2.332 217 Y HA 0.534 5.084 4.550 0.000 0.000 0.326 217 Y C -0.739 175.003 175.900 -0.263 0.000 0.978 217 Y CA -0.833 57.151 58.100 -0.194 0.000 1.205 217 Y CB 1.092 39.389 38.460 -0.271 0.000 1.131 217 Y HN 0.388 nan 8.280 nan 0.000 0.462 218 I N 5.487 125.967 120.570 -0.151 0.000 2.330 218 I HA 0.200 4.370 4.170 0.000 0.000 0.289 218 I C -0.953 175.073 176.117 -0.152 0.000 1.001 218 I CA -0.477 60.710 61.300 -0.188 0.000 1.193 218 I CB 1.315 39.216 38.000 -0.165 0.000 1.345 218 I HN 0.581 nan 8.210 nan 0.000 0.461 219 D N 3.955 124.264 120.400 -0.151 0.000 2.425 219 D HA 0.230 4.870 4.640 0.000 0.000 0.240 219 D C 0.931 177.156 176.300 -0.126 0.000 1.080 219 D CA -0.435 53.557 54.000 -0.013 0.000 0.836 219 D CB 1.577 42.505 40.800 0.214 0.000 1.125 219 D HN 0.624 nan 8.370 nan 0.000 0.525 220 T N 0.953 115.446 114.554 -0.102 0.000 2.901 220 T HA -0.037 4.313 4.350 0.000 0.000 0.252 220 T C 1.314 175.957 174.700 -0.096 0.000 1.035 220 T CA 0.330 62.344 62.100 -0.143 0.000 1.142 220 T CB -0.117 68.650 68.868 -0.169 0.000 0.869 220 T HN 0.261 nan 8.240 nan 0.000 0.442 221 E N 2.114 122.297 120.200 -0.028 0.000 2.001 221 E HA 0.114 4.464 4.350 0.000 0.000 0.195 221 E C 1.973 178.588 176.600 0.024 0.000 1.002 221 E CA 1.572 57.976 56.400 0.008 0.000 0.819 221 E CB -0.852 28.877 29.700 0.049 0.000 0.769 221 E HN 0.770 nan 8.360 nan 0.000 0.454 222 G N 0.165 109.013 108.800 0.079 0.000 2.321 222 G HA2 -0.171 3.789 3.960 0.000 0.000 0.174 222 G HA3 -0.171 3.789 3.960 0.000 0.000 0.174 222 G C 0.641 175.626 174.900 0.142 0.000 1.008 222 G CA 0.461 45.624 45.100 0.105 0.000 0.739 222 G HN 0.294 nan 8.290 nan 0.000 0.502 223 T N -1.504 113.151 114.554 0.168 0.000 3.273 223 T HA 0.541 4.892 4.350 0.000 0.000 0.254 223 T C 0.098 174.910 174.700 0.187 0.000 1.002 223 T CA -0.497 61.691 62.100 0.146 0.000 0.913 223 T CB -0.151 68.803 68.868 0.143 0.000 1.056 223 T HN 0.578 nan 8.240 nan 0.000 0.576 224 F N 3.254 123.244 119.950 0.068 0.000 2.361 224 F HA 0.578 5.105 4.527 0.000 0.000 0.364 224 F C -0.367 175.338 175.800 -0.158 0.000 1.120 224 F CA -1.496 56.486 58.000 -0.031 0.000 1.102 224 F CB 0.714 39.643 39.000 -0.119 0.000 1.183 224 F HN -0.087 nan 8.300 nan 0.000 0.476 225 R N 7.417 127.426 120.500 -0.818 0.000 2.360 225 R HA 0.302 4.642 4.340 0.000 0.000 0.318 225 R C -2.259 173.500 176.300 -0.901 0.000 0.950 225 R CA -2.068 53.616 56.100 -0.692 0.000 0.837 225 R CB 1.098 31.188 30.300 -0.349 0.000 1.165 225 R HN 0.393 nan 8.270 nan 0.000 0.458 226 P HA -0.134 nan 4.420 nan 0.000 0.214 226 P C 1.217 178.344 177.300 -0.288 0.000 1.162 226 P CA 0.771 63.580 63.100 -0.485 0.000 0.879 226 P CB 0.198 31.764 31.700 -0.222 0.000 0.786 227 V N 0.103 119.883 119.914 -0.223 0.000 2.310 227 V HA -0.359 3.762 4.120 0.000 0.000 0.263 227 V C 2.225 178.236 176.094 -0.139 0.000 1.108 227 V CA 2.414 64.624 62.300 -0.150 0.000 1.104 227 V CB -1.555 30.185 31.823 -0.140 0.000 0.736 227 V HN 0.130 nan 8.190 nan 0.000 0.456 228 R N -0.598 119.788 120.500 -0.191 0.000 2.343 228 R HA 0.140 4.480 4.340 0.000 0.000 0.202 228 R C 1.710 177.947 176.300 -0.105 0.000 1.023 228 R CA 0.343 56.344 56.100 -0.165 0.000 1.084 228 R CB -0.158 29.995 30.300 -0.246 0.000 0.956 228 R HN 0.583 nan 8.270 nan 0.000 0.478 229 L N -1.158 120.027 121.223 -0.064 0.000 2.425 229 L HA -0.004 4.336 4.340 0.000 0.000 0.215 229 L C 2.153 179.034 176.870 0.018 0.000 1.065 229 L CA 0.172 55.020 54.840 0.013 0.000 0.842 229 L CB -0.098 41.990 42.059 0.049 0.000 1.033 229 L HN 0.085 nan 8.230 nan 0.000 0.474 230 V N -2.480 117.431 119.914 -0.005 0.000 2.219 230 V HA -0.299 3.822 4.120 0.000 0.000 0.248 230 V C 2.418 178.523 176.094 0.018 0.000 1.053 230 V CA 2.289 64.592 62.300 0.006 0.000 1.009 230 V CB -1.407 30.410 31.823 -0.010 0.000 0.636 230 V HN 0.395 nan 8.190 nan 0.000 0.445 231 S N 1.205 116.907 115.700 0.003 0.000 2.400 231 S HA -0.221 4.249 4.470 0.000 0.000 0.234 231 S C 1.803 176.425 174.600 0.037 0.000 1.049 231 S CA 2.487 60.694 58.200 0.011 0.000 1.039 231 S CB -0.767 62.430 63.200 -0.003 0.000 0.856 231 S HN 0.700 nan 8.310 nan 0.000 0.465 232 I N 1.387 121.992 120.570 0.059 0.000 2.296 232 I HA -0.064 4.106 4.170 0.000 0.000 0.242 232 I C 2.816 179.039 176.117 0.176 0.000 1.087 232 I CA 0.797 62.169 61.300 0.120 0.000 1.393 232 I CB -0.749 37.322 38.000 0.118 0.000 1.093 232 I HN 0.277 nan 8.210 nan 0.000 0.421 233 A N 0.592 123.486 122.820 0.124 0.000 1.884 233 A HA -0.341 3.979 4.320 0.000 0.000 0.219 233 A C 2.270 179.934 177.584 0.133 0.000 1.197 233 A CA 2.181 54.292 52.037 0.124 0.000 0.637 233 A CB -0.940 18.100 19.000 0.067 0.000 0.827 233 A HN 0.483 nan 8.150 nan 0.000 0.450 234 Q N -1.378 118.469 119.800 0.078 0.000 2.077 234 Q HA -0.233 4.107 4.340 0.000 0.000 0.206 234 Q C 2.366 178.384 176.000 0.030 0.000 0.989 234 Q CA 1.759 57.589 55.803 0.046 0.000 0.853 234 Q CB -0.214 28.536 28.738 0.021 0.000 0.907 234 Q HN 0.687 nan 8.270 nan 0.000 0.418 235 R N -0.453 120.060 120.500 0.022 0.000 2.185 235 R HA -0.172 4.168 4.340 0.000 0.000 0.247 235 R C 0.612 176.745 176.300 -0.279 0.000 1.159 235 R CA 1.285 57.310 56.100 -0.126 0.000 0.988 235 R CB 0.012 30.223 30.300 -0.148 0.000 0.871 235 R HN 0.211 nan 8.270 nan 0.000 0.458 236 F N -0.543 119.405 119.950 -0.004 0.000 2.654 236 F HA 0.337 4.864 4.527 0.000 0.000 0.303 236 F C 0.572 176.369 175.800 -0.005 0.000 1.099 236 F CA 0.335 58.332 58.000 -0.005 0.000 1.270 236 F CB 1.364 40.361 39.000 -0.006 0.000 1.024 236 F HN 0.135 nan 8.300 nan 0.000 0.548 237 G N 2.217 111.084 108.800 0.112 0.000 2.694 237 G HA2 -0.200 3.761 3.960 0.000 0.000 0.247 237 G HA3 -0.200 3.761 3.960 0.000 0.000 0.247 237 G C -0.965 173.974 174.900 0.066 0.000 0.989 237 G CA -0.428 44.711 45.100 0.065 0.000 1.252 237 G HN 0.288 nan 8.290 nan 0.000 0.483 238 L N 1.880 123.135 121.223 0.053 0.000 2.588 238 L HA 0.273 4.613 4.340 0.000 0.000 0.263 238 L C -0.538 176.347 176.870 0.025 0.000 0.935 238 L CA -1.214 53.649 54.840 0.039 0.000 0.891 238 L CB 1.883 43.971 42.059 0.048 0.000 1.318 238 L HN 0.305 nan 8.230 nan 0.000 0.409 239 D N 4.731 125.140 120.400 0.014 0.000 2.402 239 D HA 0.017 4.657 4.640 0.000 0.000 0.268 239 D C -1.661 174.645 176.300 0.010 0.000 1.294 239 D CA -0.778 53.228 54.000 0.009 0.000 0.945 239 D CB 1.355 42.158 40.800 0.004 0.000 1.112 239 D HN 0.231 nan 8.370 nan 0.000 0.517 240 P HA -0.214 nan 4.420 nan 0.000 0.206 240 P C 1.119 178.423 177.300 0.006 0.000 1.142 240 P CA 1.172 64.278 63.100 0.011 0.000 0.946 240 P CB 0.066 31.770 31.700 0.007 0.000 0.777 241 D N -1.219 119.182 120.400 0.002 0.000 2.421 241 D HA -0.230 4.410 4.640 0.000 0.000 0.223 241 D C 1.199 177.501 176.300 0.002 0.000 0.979 241 D CA 1.185 55.186 54.000 0.001 0.000 0.959 241 D CB -0.676 40.123 40.800 -0.001 0.000 0.874 241 D HN 0.280 nan 8.370 nan 0.000 0.513 242 D N 0.052 120.453 120.400 0.002 0.000 2.463 242 D HA 0.087 4.727 4.640 0.000 0.000 0.237 242 D C 1.973 178.271 176.300 -0.003 0.000 1.013 242 D CA 0.762 54.761 54.000 -0.001 0.000 0.910 242 D CB 0.222 41.020 40.800 -0.003 0.000 1.080 242 D HN 0.139 nan 8.370 nan 0.000 0.498 243 A N 1.586 124.407 122.820 0.002 0.000 1.902 243 A HA -0.067 4.253 4.320 0.000 0.000 0.217 243 A C 2.538 180.129 177.584 0.012 0.000 1.181 243 A CA 1.029 53.069 52.037 0.004 0.000 0.623 243 A CB -0.804 18.205 19.000 0.015 0.000 0.818 243 A HN 0.325 nan 8.150 nan 0.000 0.443 244 L N -0.308 120.926 121.223 0.018 0.000 1.989 244 L HA -0.222 4.118 4.340 0.000 0.000 0.211 244 L C 2.268 179.152 176.870 0.023 0.000 1.071 244 L CA 1.554 56.411 54.840 0.029 0.000 0.749 244 L CB -0.932 41.139 42.059 0.021 0.000 0.890 244 L HN 0.439 nan 8.230 nan 0.000 0.431 245 N N 0.599 119.306 118.700 0.012 0.000 2.659 245 N HA -0.185 4.555 4.740 0.000 0.000 0.194 245 N C 0.741 176.249 175.510 -0.003 0.000 1.140 245 N CA 0.817 53.872 53.050 0.008 0.000 0.936 245 N CB -0.178 38.310 38.487 0.001 0.000 0.970 245 N HN 0.290 nan 8.380 nan 0.000 0.449 246 N N -0.365 118.330 118.700 -0.008 0.000 2.328 246 N HA 0.161 4.901 4.740 0.000 0.000 0.247 246 N C -1.572 173.926 175.510 -0.020 0.000 1.165 246 N CA -0.015 53.010 53.050 -0.042 0.000 0.873 246 N CB 0.694 39.150 38.487 -0.052 0.000 1.125 246 N HN -0.202 nan 8.380 nan 0.000 0.513 247 V N 0.655 120.589 119.914 0.032 0.000 2.567 247 V HA 0.624 4.744 4.120 0.000 0.000 0.298 247 V C -0.638 175.520 176.094 0.106 0.000 1.047 247 V CA -1.269 61.077 62.300 0.078 0.000 0.880 247 V CB 1.514 33.378 31.823 0.067 0.000 1.009 247 V HN 0.174 nan 8.190 nan 0.000 0.429 248 A N 4.897 127.810 122.820 0.155 0.000 2.302 248 A HA 0.684 5.004 4.320 0.000 0.000 0.295 248 A C -1.090 176.548 177.584 0.089 0.000 1.235 248 A CA -0.154 51.957 52.037 0.124 0.000 0.876 248 A CB 0.117 19.193 19.000 0.125 0.000 1.133 248 A HN 0.881 nan 8.150 nan 0.000 0.533 249 Y N 2.461 122.720 120.300 -0.068 0.000 2.360 249 Y HA 0.577 5.127 4.550 0.000 0.000 0.337 249 Y C -0.058 175.786 175.900 -0.093 0.000 1.039 249 Y CA -0.676 57.337 58.100 -0.145 0.000 1.109 249 Y CB 1.531 39.873 38.460 -0.195 0.000 1.201 249 Y HN 0.853 nan 8.280 nan 0.000 0.458 250 A N 6.046 128.384 122.820 -0.803 0.000 2.381 250 A HA 0.674 4.995 4.320 0.000 0.000 0.299 250 A C -1.529 175.533 177.584 -0.870 0.000 1.049 250 A CA -0.887 50.756 52.037 -0.656 0.000 0.715 250 A CB 1.027 19.799 19.000 -0.380 0.000 1.222 250 A HN 0.688 nan 8.150 nan 0.000 0.428 251 R N 2.236 122.342 120.500 -0.657 0.000 2.229 251 R HA 0.681 5.021 4.340 0.000 0.000 0.332 251 R C -0.377 175.649 176.300 -0.456 0.000 0.989 251 R CA 0.098 55.858 56.100 -0.567 0.000 0.842 251 R CB 0.846 30.886 30.300 -0.434 0.000 1.119 251 R HN 0.955 nan 8.270 nan 0.000 0.456 252 A N 4.845 127.415 122.820 -0.416 0.000 2.260 252 A HA 0.353 4.673 4.320 0.000 0.000 0.308 252 A C -0.626 176.878 177.584 -0.133 0.000 1.254 252 A CA -0.534 51.368 52.037 -0.225 0.000 0.874 252 A CB 0.171 19.024 19.000 -0.245 0.000 1.153 252 A HN 0.906 nan 8.150 nan 0.000 0.527 253 Y N 1.542 121.972 120.300 0.217 0.000 2.503 253 Y HA 0.095 4.646 4.550 0.000 0.000 0.278 253 Y C 0.880 176.812 175.900 0.053 0.000 1.111 253 Y CA 0.793 58.951 58.100 0.095 0.000 1.270 253 Y CB 0.262 38.766 38.460 0.073 0.000 1.063 253 Y HN 0.859 nan 8.280 nan 0.000 0.548 254 N N -1.525 117.298 118.700 0.206 0.000 2.371 254 N HA 0.403 5.143 4.740 0.000 0.000 0.280 254 N C 0.264 175.822 175.510 0.081 0.000 1.084 254 N CA -0.076 53.038 53.050 0.106 0.000 0.892 254 N CB 1.171 39.712 38.487 0.090 0.000 1.653 254 N HN -0.046 nan 8.380 nan 0.000 0.480 255 A N 1.144 123.981 122.820 0.029 0.000 2.009 255 A HA -0.318 4.002 4.320 0.000 0.000 0.222 255 A C 1.577 179.193 177.584 0.053 0.000 1.175 255 A CA 2.120 54.187 52.037 0.050 0.000 0.651 255 A CB -0.962 18.158 19.000 0.201 0.000 0.815 255 A HN 0.900 nan 8.150 nan 0.000 0.459 256 D N -1.628 118.788 120.400 0.027 0.000 2.096 256 D HA -0.225 4.415 4.640 0.000 0.000 0.200 256 D C 1.676 178.090 176.300 0.189 0.000 0.980 256 D CA 1.502 55.548 54.000 0.077 0.000 0.860 256 D CB -0.544 40.294 40.800 0.064 0.000 1.005 256 D HN 0.687 nan 8.370 nan 0.000 0.449 257 H N 0.450 119.559 119.070 0.065 0.000 2.322 257 H HA -0.272 4.284 4.556 0.000 0.000 0.282 257 H C 2.242 177.616 175.328 0.076 0.000 1.130 257 H CA 2.123 58.213 56.048 0.069 0.000 1.160 257 H CB -0.092 29.712 29.762 0.070 0.000 1.352 257 H HN 0.287 nan 8.280 nan 0.000 0.469 258 Q N -0.319 119.575 119.800 0.158 0.000 2.404 258 Q HA -0.205 4.135 4.340 0.000 0.000 0.214 258 Q C 1.939 178.072 176.000 0.222 0.000 0.992 258 Q CA 1.611 57.453 55.803 0.064 0.000 0.899 258 Q CB 0.044 28.784 28.738 0.004 0.000 0.921 258 Q HN 0.447 nan 8.270 nan 0.000 0.453 259 L N -1.037 120.334 121.223 0.247 0.000 2.445 259 L HA 0.113 4.453 4.340 0.000 0.000 0.207 259 L C 1.994 178.943 176.870 0.131 0.000 1.053 259 L CA 0.823 55.802 54.840 0.231 0.000 0.841 259 L CB -0.067 42.174 42.059 0.304 0.000 1.074 259 L HN -0.081 nan 8.230 nan 0.000 0.479 260 R N -0.562 120.033 120.500 0.158 0.000 2.139 260 R HA -0.158 4.183 4.340 0.000 0.000 0.243 260 R C 2.093 178.444 176.300 0.086 0.000 1.145 260 R CA 1.731 57.914 56.100 0.138 0.000 0.976 260 R CB -0.435 29.986 30.300 0.201 0.000 0.866 260 R HN 0.348 nan 8.270 nan 0.000 0.449 261 L N 0.303 121.548 121.223 0.036 0.000 1.976 261 L HA -0.218 4.122 4.340 0.000 0.000 0.209 261 L C 2.369 179.192 176.870 -0.078 0.000 1.071 261 L CA 1.294 56.095 54.840 -0.065 0.000 0.746 261 L CB -0.611 41.337 42.059 -0.185 0.000 0.890 261 L HN 0.235 nan 8.230 nan 0.000 0.432 262 L N -0.039 121.140 121.223 -0.074 0.000 2.085 262 L HA -0.352 3.988 4.340 0.000 0.000 0.218 262 L C 2.333 179.143 176.870 -0.100 0.000 1.080 262 L CA 1.734 56.504 54.840 -0.117 0.000 0.776 262 L CB -0.740 41.229 42.059 -0.150 0.000 0.891 262 L HN 0.465 nan 8.230 nan 0.000 0.437 263 D N 0.198 120.571 120.400 -0.044 0.000 2.106 263 D HA -0.217 4.423 4.640 0.000 0.000 0.194 263 D C 2.056 178.299 176.300 -0.096 0.000 0.988 263 D CA 1.836 55.824 54.000 -0.021 0.000 0.845 263 D CB -0.106 40.718 40.800 0.041 0.000 0.990 263 D HN 0.218 nan 8.370 nan 0.000 0.448 264 A N -0.029 122.750 122.820 -0.069 0.000 2.148 264 A HA -0.052 4.268 4.320 0.000 0.000 0.222 264 A C 2.113 179.592 177.584 -0.175 0.000 1.161 264 A CA 2.336 54.315 52.037 -0.096 0.000 0.662 264 A CB -0.847 18.126 19.000 -0.045 0.000 0.799 264 A HN 0.407 nan 8.150 nan 0.000 0.466 265 A N -1.730 120.962 122.820 -0.213 0.000 2.308 265 A HA 0.619 4.939 4.320 0.000 0.000 0.217 265 A C 1.903 179.245 177.584 -0.403 0.000 1.216 265 A CA 1.016 52.866 52.037 -0.312 0.000 0.864 265 A CB -0.328 18.480 19.000 -0.319 0.000 0.902 265 A HN 0.825 nan 8.150 nan 0.000 0.499 266 A N -0.731 121.876 122.820 -0.354 0.000 1.942 266 A HA 0.035 4.355 4.320 0.000 0.000 0.209 266 A C 1.936 179.245 177.584 -0.458 0.000 1.214 266 A CA 1.127 52.953 52.037 -0.351 0.000 0.686 266 A CB -0.411 18.500 19.000 -0.148 0.000 0.871 266 A HN 0.469 nan 8.150 nan 0.000 0.460 267 Q N -0.669 118.749 119.800 -0.636 0.000 2.248 267 Q HA -0.196 4.144 4.340 0.000 0.000 0.208 267 Q C 1.881 177.754 176.000 -0.210 0.000 0.984 267 Q CA 1.966 57.490 55.803 -0.465 0.000 0.875 267 Q CB -0.242 28.349 28.738 -0.245 0.000 0.910 267 Q HN 0.750 nan 8.270 nan 0.000 0.433 268 M N -1.176 118.271 119.600 -0.254 0.000 2.240 268 M HA -0.021 4.459 4.480 0.000 0.000 0.257 268 M C 1.980 178.187 176.300 -0.154 0.000 1.107 268 M CA 0.951 56.151 55.300 -0.167 0.000 1.169 268 M CB -0.140 32.322 32.600 -0.229 0.000 1.307 268 M HN 0.188 nan 8.290 nan 0.000 0.447 269 M N 0.221 119.530 119.600 -0.485 0.000 2.703 269 M HA -0.150 4.330 4.480 0.000 0.000 0.253 269 M C 2.064 178.188 176.300 -0.294 0.000 1.060 269 M CA 0.932 55.886 55.300 -0.577 0.000 1.059 269 M CB -0.654 31.081 32.600 -1.443 0.000 1.399 269 M HN 0.364 nan 8.290 nan 0.000 0.526 270 S N 0.539 116.207 115.700 -0.053 0.000 2.355 270 S HA -0.053 4.417 4.470 0.000 0.000 0.216 270 S C 1.562 176.242 174.600 0.134 0.000 1.037 270 S CA 0.685 59.004 58.200 0.198 0.000 0.955 270 S CB 0.096 63.408 63.200 0.187 0.000 0.877 270 S HN 0.477 nan 8.310 nan 0.000 0.488 271 E N 1.019 121.268 120.200 0.082 0.000 2.012 271 E HA -0.039 4.312 4.350 0.000 0.000 0.197 271 E C 1.049 177.694 176.600 0.075 0.000 1.007 271 E CA 1.248 57.693 56.400 0.076 0.000 0.816 271 E CB -0.152 29.584 29.700 0.059 0.000 0.762 271 E HN 0.403 nan 8.360 nan 0.000 0.451 272 S N -0.935 114.819 115.700 0.090 0.000 2.766 272 S HA 0.403 4.874 4.470 0.000 0.000 0.307 272 S C -0.639 174.012 174.600 0.085 0.000 1.121 272 S CA -0.841 57.387 58.200 0.047 0.000 0.980 272 S CB 1.231 64.413 63.200 -0.030 0.000 1.159 272 S HN 0.105 nan 8.310 nan 0.000 0.546 273 R N 1.351 121.842 120.500 -0.015 0.000 2.229 273 R HA 0.443 4.783 4.340 0.000 0.000 0.332 273 R C -1.640 174.615 176.300 -0.076 0.000 0.989 273 R CA -0.273 55.845 56.100 0.031 0.000 0.842 273 R CB 0.054 30.359 30.300 0.008 0.000 1.119 273 R HN 0.477 nan 8.270 nan 0.000 0.456 274 F N 2.009 121.911 119.950 -0.080 0.000 2.432 274 F HA 0.396 4.924 4.527 0.000 0.000 0.329 274 F C 1.452 177.223 175.800 -0.048 0.000 1.076 274 F CA -0.020 57.932 58.000 -0.081 0.000 1.018 274 F CB 2.103 41.024 39.000 -0.132 0.000 1.201 274 F HN 0.759 nan 8.300 nan 0.000 0.489 275 S N 1.708 117.484 115.700 0.127 0.000 2.497 275 S HA 0.456 4.926 4.470 0.000 0.000 0.221 275 S C 0.020 174.657 174.600 0.061 0.000 1.037 275 S CA 0.217 58.456 58.200 0.066 0.000 0.920 275 S CB 0.148 63.354 63.200 0.011 0.000 0.800 275 S HN 0.568 nan 8.310 nan 0.000 0.505 276 L N -0.159 121.112 121.223 0.079 0.000 2.556 276 L HA 0.699 5.039 4.340 0.000 0.000 0.257 276 L C -2.227 174.648 176.870 0.009 0.000 0.955 276 L CA -0.792 54.068 54.840 0.033 0.000 0.850 276 L CB 1.751 43.817 42.059 0.012 0.000 1.398 276 L HN 0.115 nan 8.230 nan 0.000 0.412 277 I N 3.467 124.012 120.570 -0.040 0.000 2.603 277 I HA 0.672 4.842 4.170 0.000 0.000 0.300 277 I C -1.109 174.941 176.117 -0.112 0.000 1.017 277 I CA -1.059 60.188 61.300 -0.088 0.000 1.098 277 I CB 2.286 40.220 38.000 -0.110 0.000 1.279 277 I HN 0.355 nan 8.210 nan 0.000 0.437 278 V N 5.920 125.721 119.914 -0.189 0.000 2.567 278 V HA 0.328 4.448 4.120 0.000 0.000 0.298 278 V C -0.640 175.242 176.094 -0.354 0.000 1.047 278 V CA -0.556 61.563 62.300 -0.300 0.000 0.880 278 V CB 2.182 33.704 31.823 -0.501 0.000 1.009 278 V HN 0.363 nan 8.190 nan 0.000 0.429 279 V N 3.769 123.561 119.914 -0.204 0.000 2.448 279 V HA 0.626 4.746 4.120 0.000 0.000 0.295 279 V C -0.750 175.243 176.094 -0.169 0.000 1.025 279 V CA -0.430 61.776 62.300 -0.157 0.000 0.859 279 V CB 1.991 33.809 31.823 -0.009 0.000 0.988 279 V HN 1.009 nan 8.190 nan 0.000 0.431 280 D N 2.994 123.280 120.400 -0.189 0.000 2.476 280 D HA 0.433 5.073 4.640 0.000 0.000 0.251 280 D C -0.923 175.336 176.300 -0.070 0.000 1.291 280 D CA -0.037 53.895 54.000 -0.113 0.000 0.939 280 D CB 1.937 42.673 40.800 -0.108 0.000 1.221 280 D HN 0.478 nan 8.370 nan 0.000 0.567 281 S N 2.939 118.587 115.700 -0.087 0.000 2.482 281 S HA 0.322 4.793 4.470 0.000 0.000 0.303 281 S C 1.061 175.548 174.600 -0.187 0.000 1.091 281 S CA -0.779 57.366 58.200 -0.091 0.000 1.057 281 S CB 1.623 64.805 63.200 -0.031 0.000 1.031 281 S HN 0.302 nan 8.310 nan 0.000 0.485 282 V N 5.018 124.821 119.914 -0.185 0.000 2.324 282 V HA -0.181 3.939 4.120 0.000 0.000 0.250 282 V C 2.252 178.074 176.094 -0.453 0.000 1.060 282 V CA 2.287 64.387 62.300 -0.334 0.000 1.042 282 V CB -0.578 31.138 31.823 -0.179 0.000 0.650 282 V HN 0.880 nan 8.190 nan 0.000 0.450 283 M N 0.140 119.607 119.600 -0.221 0.000 2.101 283 M HA 0.002 4.482 4.480 0.000 0.000 0.259 283 M C 2.190 178.357 176.300 -0.222 0.000 1.083 283 M CA 2.263 57.491 55.300 -0.120 0.000 1.114 283 M CB -1.191 31.405 32.600 -0.007 0.000 1.281 283 M HN 0.259 nan 8.290 nan 0.000 0.422 284 A N -0.532 122.196 122.820 -0.152 0.000 2.139 284 A HA -0.168 4.152 4.320 0.000 0.000 0.221 284 A C 2.065 179.546 177.584 -0.171 0.000 1.159 284 A CA 1.404 53.375 52.037 -0.110 0.000 0.662 284 A CB -1.223 17.741 19.000 -0.060 0.000 0.796 284 A HN 0.546 nan 8.150 nan 0.000 0.463 285 L N -1.551 119.458 121.223 -0.358 0.000 2.456 285 L HA -0.041 4.299 4.340 0.000 0.000 0.224 285 L C 1.457 178.168 176.870 -0.264 0.000 1.148 285 L CA 1.377 56.003 54.840 -0.357 0.000 0.825 285 L CB -0.525 41.254 42.059 -0.467 0.000 0.937 285 L HN 0.571 nan 8.230 nan 0.000 0.450 286 Y N -1.181 119.074 120.300 -0.076 0.000 2.457 286 Y HA 0.305 4.855 4.550 0.000 0.000 0.263 286 Y C 1.704 177.581 175.900 -0.037 0.000 1.164 286 Y CA -0.412 57.649 58.100 -0.065 0.000 1.274 286 Y CB -0.222 38.197 38.460 -0.068 0.000 1.097 286 Y HN 0.120 nan 8.280 nan 0.000 0.523 296 L N 0.306 121.524 121.223 -0.009 0.000 4.015 296 L HA -0.330 4.011 4.340 0.000 0.000 0.053 296 L C 2.749 179.604 176.870 -0.026 0.000 3.582 296 L CA 5.134 59.965 54.840 -0.015 0.000 1.418 296 L CB -2.360 39.692 42.059 -0.011 0.000 3.047 296 L HN 2.161 nan 8.230 nan 0.000 0.726 297 S N -2.271 113.415 115.700 -0.025 0.000 1.904 297 S HA -0.390 4.080 4.470 0.000 0.000 0.529 297 S C 2.103 176.682 174.600 -0.035 0.000 0.923 297 S CA 3.961 62.144 58.200 -0.028 0.000 3.320 297 S CB -1.337 61.850 63.200 -0.021 0.000 2.316 297 S HN 2.776 nan 8.310 nan 0.000 0.572 298 A N 2.261 125.067 122.820 -0.023 0.000 1.909 298 A HA -0.309 4.011 4.320 0.000 0.000 0.221 298 A C 2.122 179.695 177.584 -0.019 0.000 1.223 298 A CA 2.806 54.836 52.037 -0.013 0.000 0.658 298 A CB -1.146 17.861 19.000 0.012 0.000 0.831 298 A HN 0.671 nan 8.150 nan 0.000 0.462 299 R N -1.020 119.452 120.500 -0.047 0.000 2.154 299 R HA -0.262 4.079 4.340 0.000 0.000 0.236 299 R C 2.470 178.664 176.300 -0.177 0.000 1.121 299 R CA 2.969 58.987 56.100 -0.135 0.000 0.915 299 R CB -1.187 29.053 30.300 -0.101 0.000 0.856 299 R HN 0.656 nan 8.270 nan 0.000 0.431 300 Q N -1.032 118.700 119.800 -0.113 0.000 2.561 300 Q HA 0.017 4.357 4.340 0.000 0.000 0.217 300 Q C 1.975 177.928 176.000 -0.078 0.000 0.980 300 Q CA 2.152 57.897 55.803 -0.096 0.000 0.927 300 Q CB -0.905 27.800 28.738 -0.054 0.000 0.980 300 Q HN 0.677 nan 8.270 nan 0.000 0.525 301 M N -1.800 117.753 119.600 -0.078 0.000 2.557 301 M HA 0.119 4.599 4.480 0.000 0.000 0.262 301 M C 2.154 178.398 176.300 -0.094 0.000 1.168 301 M CA 1.364 56.620 55.300 -0.074 0.000 1.194 301 M CB -0.973 31.581 32.600 -0.078 0.000 1.311 301 M HN 0.708 nan 8.290 nan 0.000 0.489 302 H N 0.776 119.753 119.070 -0.154 0.000 2.267 302 H HA -0.219 4.337 4.556 0.000 0.000 0.291 302 H C 2.253 177.461 175.328 -0.200 0.000 1.094 302 H CA 2.874 58.810 56.048 -0.187 0.000 1.227 302 H CB -0.564 29.017 29.762 -0.301 0.000 1.351 302 H HN 0.521 nan 8.280 nan 0.000 0.483 303 L N 0.789 121.846 121.223 -0.277 0.000 2.051 303 L HA -0.196 4.145 4.340 0.000 0.000 0.214 303 L C 2.532 179.472 176.870 0.117 0.000 1.076 303 L CA 2.362 57.147 54.840 -0.091 0.000 0.758 303 L CB -0.927 41.087 42.059 -0.076 0.000 0.890 303 L HN 0.282 nan 8.230 nan 0.000 0.433 304 A N -0.429 122.420 122.820 0.048 0.000 1.855 304 A HA -0.238 4.082 4.320 0.000 0.000 0.215 304 A C 2.417 180.056 177.584 0.092 0.000 1.191 304 A CA 1.713 53.794 52.037 0.072 0.000 0.613 304 A CB -0.747 18.266 19.000 0.022 0.000 0.829 304 A HN 0.496 nan 8.150 nan 0.000 0.442 305 K N -1.580 118.843 120.400 0.039 0.000 2.242 305 K HA -0.222 4.098 4.320 0.000 0.000 0.206 305 K C 1.545 178.212 176.600 0.112 0.000 1.045 305 K CA 1.976 58.275 56.287 0.019 0.000 0.930 305 K CB -0.329 32.108 32.500 -0.107 0.000 0.726 305 K HN 0.528 nan 8.250 nan 0.000 0.462 306 F N -0.014 119.972 119.950 0.061 0.000 2.092 306 F HA -0.094 4.434 4.527 0.000 0.000 0.286 306 F C 1.916 177.759 175.800 0.071 0.000 1.116 306 F CA 0.745 58.808 58.000 0.104 0.000 1.185 306 F CB -0.129 38.991 39.000 0.199 0.000 1.034 306 F HN -0.107 nan 8.300 nan 0.000 0.479 307 M N 0.815 120.684 119.600 0.450 0.000 2.252 307 M HA -0.279 4.201 4.480 0.000 0.000 0.255 307 M C 1.977 178.322 176.300 0.074 0.000 1.085 307 M CA 1.541 56.992 55.300 0.251 0.000 1.059 307 M CB -1.401 31.323 32.600 0.208 0.000 1.375 307 M HN 0.282 nan 8.290 nan 0.000 0.409 308 R N -0.627 119.900 120.500 0.045 0.000 2.051 308 R HA 0.021 4.361 4.340 0.000 0.000 0.225 308 R C 2.324 178.589 176.300 -0.059 0.000 1.155 308 R CA 1.266 57.361 56.100 -0.008 0.000 0.945 308 R CB -0.695 29.602 30.300 -0.004 0.000 0.840 308 R HN 0.390 nan 8.270 nan 0.000 0.432 309 A N 2.039 124.804 122.820 -0.092 0.000 1.882 309 A HA -0.260 4.060 4.320 0.000 0.000 0.220 309 A C 2.279 179.761 177.584 -0.170 0.000 1.253 309 A CA 1.860 53.814 52.037 -0.140 0.000 0.664 309 A CB -1.164 17.707 19.000 -0.215 0.000 0.838 309 A HN 0.258 nan 8.150 nan 0.000 0.460 310 L N -1.373 119.676 121.223 -0.290 0.000 1.991 310 L HA -0.341 3.999 4.340 0.000 0.000 0.221 310 L C 2.944 179.761 176.870 -0.088 0.000 1.079 310 L CA 2.193 56.904 54.840 -0.214 0.000 0.778 310 L CB -0.725 41.225 42.059 -0.181 0.000 0.893 310 L HN 0.592 nan 8.230 nan 0.000 0.437 311 Q N 0.422 120.185 119.800 -0.061 0.000 2.112 311 Q HA -0.251 4.089 4.340 0.000 0.000 0.206 311 Q C 2.105 178.079 176.000 -0.042 0.000 0.987 311 Q CA 1.837 57.616 55.803 -0.040 0.000 0.858 311 Q CB -0.281 28.432 28.738 -0.042 0.000 0.905 311 Q HN 0.252 nan 8.270 nan 0.000 0.420 312 R N -0.568 119.902 120.500 -0.050 0.000 2.113 312 R HA -0.149 4.191 4.340 0.000 0.000 0.231 312 R C 2.429 178.739 176.300 0.016 0.000 1.129 312 R CA 2.078 58.157 56.100 -0.035 0.000 0.915 312 R CB -0.673 29.618 30.300 -0.016 0.000 0.837 312 R HN 0.395 nan 8.270 nan 0.000 0.430 313 L N 0.108 121.359 121.223 0.046 0.000 2.151 313 L HA -0.290 4.050 4.340 0.000 0.000 0.215 313 L C 2.599 179.574 176.870 0.176 0.000 1.084 313 L CA 1.475 56.410 54.840 0.158 0.000 0.764 313 L CB -0.736 41.380 42.059 0.095 0.000 0.891 313 L HN 0.428 nan 8.230 nan 0.000 0.435 314 A N -0.323 122.542 122.820 0.075 0.000 1.898 314 A HA -0.184 4.136 4.320 0.000 0.000 0.216 314 A C 1.991 179.614 177.584 0.065 0.000 1.181 314 A CA 1.670 53.750 52.037 0.071 0.000 0.620 314 A CB -0.369 18.649 19.000 0.030 0.000 0.819 314 A HN 0.366 nan 8.150 nan 0.000 0.442 315 D N -0.699 119.719 120.400 0.030 0.000 2.078 315 D HA -0.200 4.440 4.640 0.000 0.000 0.193 315 D C 2.054 178.385 176.300 0.052 0.000 0.990 315 D CA 1.688 55.705 54.000 0.027 0.000 0.827 315 D CB -0.536 40.226 40.800 -0.064 0.000 0.975 315 D HN 0.621 nan 8.370 nan 0.000 0.451 316 Q N -0.936 118.878 119.800 0.023 0.000 2.156 316 Q HA -0.204 4.137 4.340 0.000 0.000 0.211 316 Q C 1.118 176.794 176.000 -0.541 0.000 0.995 316 Q CA 1.684 57.337 55.803 -0.249 0.000 0.877 316 Q CB 0.002 28.558 28.738 -0.303 0.000 0.920 316 Q HN 0.261 nan 8.270 nan 0.000 0.416 317 F N -3.406 116.570 119.950 0.044 0.000 2.817 317 F HA 0.340 4.868 4.527 0.000 0.000 0.333 317 F C 1.250 177.069 175.800 0.031 0.000 1.085 317 F CA 0.408 58.427 58.000 0.031 0.000 1.170 317 F CB 1.380 40.390 39.000 0.015 0.000 1.066 317 F HN 0.163 nan 8.300 nan 0.000 0.564 318 G N 0.833 109.738 108.800 0.175 0.000 2.225 318 G HA2 -0.314 3.646 3.960 0.000 0.000 0.254 318 G HA3 -0.314 3.646 3.960 0.000 0.000 0.254 318 G C 0.646 175.608 174.900 0.102 0.000 0.988 318 G CA 0.203 45.368 45.100 0.109 0.000 0.625 318 G HN 0.538 nan 8.290 nan 0.000 0.527 319 V N -0.763 119.234 119.914 0.140 0.000 4.170 319 V HA 0.502 4.622 4.120 0.000 0.000 0.295 319 V C 0.817 176.940 176.094 0.049 0.000 1.025 319 V CA 0.885 63.238 62.300 0.088 0.000 1.092 319 V CB 0.527 32.386 31.823 0.061 0.000 1.173 319 V HN 2.170 nan 8.190 nan 0.000 0.466 320 A N 0.157 122.994 122.820 0.029 0.000 2.353 320 A HA 0.750 5.070 4.320 0.000 0.000 0.299 320 A C -0.784 176.800 177.584 0.000 0.000 1.089 320 A CA -0.519 51.526 52.037 0.013 0.000 0.736 320 A CB 1.465 20.469 19.000 0.007 0.000 1.195 320 A HN 1.196 nan 8.150 nan 0.000 0.447 321 V N 2.684 122.597 119.914 -0.000 0.000 2.513 321 V HA 0.590 4.710 4.120 0.000 0.000 0.299 321 V C -0.462 175.632 176.094 -0.001 0.000 1.035 321 V CA -0.449 61.845 62.300 -0.010 0.000 0.889 321 V CB 1.674 33.494 31.823 -0.006 0.000 0.988 321 V HN 0.663 nan 8.190 nan 0.000 0.440 322 V N 5.423 125.327 119.914 -0.017 0.000 2.525 322 V HA 0.534 4.654 4.120 0.000 0.000 0.299 322 V C -0.660 175.422 176.094 -0.020 0.000 1.034 322 V CA -0.431 61.863 62.300 -0.010 0.000 0.863 322 V CB 2.181 33.989 31.823 -0.025 0.000 0.999 322 V HN 0.614 nan 8.190 nan 0.000 0.423 323 V N 3.883 123.812 119.914 0.024 0.000 2.588 323 V HA 0.636 4.756 4.120 0.000 0.000 0.304 323 V C 0.207 176.340 176.094 0.065 0.000 1.042 323 V CA -0.562 61.757 62.300 0.032 0.000 0.877 323 V CB 2.431 34.295 31.823 0.068 0.000 0.996 323 V HN 0.956 nan 8.190 nan 0.000 0.425 324 T N 1.065 115.648 114.554 0.048 0.000 2.929 324 T HA 0.543 4.893 4.350 0.000 0.000 0.284 324 T C -0.460 174.296 174.700 0.094 0.000 1.014 324 T CA -0.710 61.451 62.100 0.103 0.000 1.051 324 T CB 1.537 70.460 68.868 0.091 0.000 1.028 324 T HN 0.734 nan 8.240 nan 0.000 0.485 325 N N 1.590 120.384 118.700 0.156 0.000 2.430 325 N HA 0.203 4.943 4.740 0.000 0.000 0.290 325 N C -1.366 174.245 175.510 0.169 0.000 1.063 325 N CA -0.484 52.642 53.050 0.126 0.000 0.883 325 N CB 1.787 40.339 38.487 0.108 0.000 1.465 325 N HN 0.622 nan 8.380 nan 0.000 0.493 326 Q N 2.274 122.140 119.800 0.110 0.000 2.290 326 Q HA 0.359 4.699 4.340 0.000 0.000 0.259 326 Q C -0.061 175.997 176.000 0.098 0.000 0.941 326 Q CA -0.765 55.108 55.803 0.116 0.000 0.912 326 Q CB 2.422 31.209 28.738 0.081 0.000 1.244 326 Q HN 0.391 nan 8.270 nan 0.000 0.441 347 G N 1.284 110.056 108.800 -0.048 0.000 2.408 347 G HA2 -0.095 3.865 3.960 0.000 0.000 0.215 347 G HA3 -0.095 3.865 3.960 0.000 0.000 0.215 347 G C 1.545 176.415 174.900 -0.050 0.000 1.156 347 G CA 1.152 46.206 45.100 -0.078 0.000 0.793 347 G HN 0.411 nan 8.290 nan 0.000 0.535 348 N N 1.173 119.846 118.700 -0.045 0.000 2.069 348 N HA -0.192 4.548 4.740 0.000 0.000 0.196 348 N C 2.030 177.538 175.510 -0.004 0.000 1.024 348 N CA 1.636 54.664 53.050 -0.037 0.000 0.869 348 N CB -0.315 38.137 38.487 -0.058 0.000 1.035 348 N HN 0.311 nan 8.380 nan 0.000 0.434 349 I N 1.106 121.679 120.570 0.004 0.000 2.439 349 I HA -0.135 4.035 4.170 0.000 0.000 0.251 349 I C 2.481 178.649 176.117 0.084 0.000 1.139 349 I CA 0.760 62.084 61.300 0.040 0.000 1.438 349 I CB -0.158 37.861 38.000 0.031 0.000 1.085 349 I HN 0.079 nan 8.210 nan 0.000 0.427 350 M N 0.154 119.789 119.600 0.057 0.000 2.102 350 M HA -0.024 4.456 4.480 0.000 0.000 0.259 350 M C 2.703 179.044 176.300 0.068 0.000 1.083 350 M CA 1.726 57.063 55.300 0.063 0.000 1.141 350 M CB -1.491 31.128 32.600 0.033 0.000 1.318 350 M HN 0.242 nan 8.290 nan 0.000 0.421 351 A N 0.298 123.143 122.820 0.042 0.000 1.923 351 A HA -0.311 4.009 4.320 0.000 0.000 0.222 351 A C 2.078 179.722 177.584 0.099 0.000 1.258 351 A CA 2.839 54.905 52.037 0.048 0.000 0.670 351 A CB -1.567 17.445 19.000 0.021 0.000 0.834 351 A HN 0.656 nan 8.150 nan 0.000 0.470 352 H N 0.394 119.462 119.070 -0.003 0.000 2.321 352 H HA -0.089 4.467 4.556 0.000 0.000 0.300 352 H C 2.511 177.842 175.328 0.006 0.000 1.087 352 H CA 2.433 58.481 56.048 -0.000 0.000 1.319 352 H CB -0.170 29.590 29.762 -0.005 0.000 1.379 352 H HN 0.584 nan 8.280 nan 0.000 0.501 353 S N -1.034 114.720 115.700 0.090 0.000 2.406 353 S HA 0.014 4.484 4.470 0.000 0.000 0.224 353 S C 1.041 175.646 174.600 0.009 0.000 1.030 353 S CA 0.285 58.494 58.200 0.014 0.000 0.958 353 S CB -0.030 63.210 63.200 0.067 0.000 0.811 353 S HN 0.266 nan 8.310 nan 0.000 0.489 354 S N 3.148 118.870 115.700 0.036 0.000 2.411 354 S HA 0.305 4.775 4.470 0.000 0.000 0.304 354 S C 0.728 175.345 174.600 0.028 0.000 1.098 354 S CA -0.143 58.081 58.200 0.040 0.000 1.068 354 S CB 0.665 63.901 63.200 0.060 0.000 1.032 354 S HN 0.606 nan 8.310 nan 0.000 0.511 355 T N 0.735 115.298 114.554 0.015 0.000 3.584 355 T HA 0.137 4.487 4.350 0.000 0.000 0.252 355 T C 0.062 174.778 174.700 0.026 0.000 1.103 355 T CA 0.021 62.129 62.100 0.013 0.000 0.977 355 T CB -0.763 68.110 68.868 0.008 0.000 1.044 355 T HN 0.546 nan 8.240 nan 0.000 0.589 356 T N 0.978 115.554 114.554 0.037 0.000 4.232 356 T HA 0.237 4.587 4.350 0.000 0.000 0.407 356 T C -0.963 173.775 174.700 0.062 0.000 0.981 356 T CA -0.796 61.329 62.100 0.041 0.000 1.020 356 T CB 0.829 69.715 68.868 0.030 0.000 1.238 356 T HN 0.342 nan 8.240 nan 0.000 0.443 357 R N 2.205 122.753 120.500 0.080 0.000 2.670 357 R HA 0.832 5.172 4.340 0.000 0.000 0.289 357 R C -1.205 175.136 176.300 0.067 0.000 0.965 357 R CA -0.912 55.280 56.100 0.153 0.000 0.899 357 R CB 1.653 32.099 30.300 0.244 0.000 1.173 357 R HN 0.449 nan 8.270 nan 0.000 0.456 358 L N 1.555 122.737 121.223 -0.068 0.000 2.439 358 L HA 0.502 4.842 4.340 0.000 0.000 0.270 358 L C -0.308 175.879 176.870 -1.138 0.000 0.972 358 L CA -0.767 53.791 54.840 -0.469 0.000 0.836 358 L CB 2.344 44.137 42.059 -0.444 0.000 1.255 358 L HN 0.775 nan 8.230 nan 0.000 0.404 359 G N 2.879 110.999 108.800 -1.133 0.000 2.370 359 G HA2 0.641 4.602 3.960 0.000 0.000 0.317 359 G HA3 0.641 4.602 3.960 0.000 0.000 0.317 359 G C -1.277 173.169 174.900 -0.756 0.000 1.162 359 G CA -0.220 44.072 45.100 -1.347 0.000 0.922 359 G HN 0.335 nan 8.290 nan 0.000 0.454 360 F N 1.278 121.016 119.950 -0.353 0.000 2.482 360 F HA 0.548 5.075 4.527 0.000 0.000 0.331 360 F C 0.551 176.297 175.800 -0.091 0.000 1.115 360 F CA -0.859 57.063 58.000 -0.130 0.000 0.955 360 F CB 2.654 41.633 39.000 -0.034 0.000 1.136 360 F HN 0.095 nan 8.300 nan 0.000 0.452 361 K N 1.995 122.467 120.400 0.119 0.000 2.426 361 K HA 0.294 4.614 4.320 0.000 0.000 0.251 361 K C -1.119 175.474 176.600 -0.013 0.000 0.941 361 K CA -1.249 55.061 56.287 0.039 0.000 0.808 361 K CB 2.720 35.228 32.500 0.013 0.000 1.265 361 K HN 0.421 nan 8.250 nan 0.000 0.432 362 K N 1.454 121.847 120.400 -0.012 0.000 2.315 362 K HA 0.168 4.488 4.320 0.000 0.000 0.291 362 K C -0.034 176.537 176.600 -0.049 0.000 1.074 362 K CA -0.189 56.078 56.287 -0.035 0.000 0.936 362 K CB 0.337 32.832 32.500 -0.009 0.000 1.049 362 K HN 0.762 nan 8.250 nan 0.000 0.471 363 G N 1.938 110.688 108.800 -0.083 0.000 2.557 363 G HA2 0.365 4.325 3.960 0.000 0.000 0.292 363 G HA3 0.365 4.325 3.960 0.000 0.000 0.292 363 G C -0.786 174.083 174.900 -0.052 0.000 1.237 363 G CA -0.744 44.309 45.100 -0.078 0.000 0.978 363 G HN 0.702 nan 8.290 nan 0.000 0.498 364 K N -0.413 119.962 120.400 -0.041 0.000 2.336 364 K HA 0.582 4.902 4.320 0.000 0.000 0.290 364 K C 1.132 177.716 176.600 -0.028 0.000 1.067 364 K CA 0.743 57.014 56.287 -0.028 0.000 0.962 364 K CB -0.138 32.350 32.500 -0.021 0.000 1.008 364 K HN 2.376 nan 8.250 nan 0.000 0.467 365 G N 0.084 108.869 108.800 -0.025 0.000 2.979 365 G HA2 -0.246 3.714 3.960 0.000 0.000 0.238 365 G HA3 -0.246 3.714 3.960 0.000 0.000 0.238 365 G C 1.229 176.116 174.900 -0.021 0.000 1.805 365 G CA 0.807 45.894 45.100 -0.022 0.000 1.389 365 G HN 1.949 nan 8.290 nan 0.000 0.517 366 C N 0.553 119.843 119.300 -0.017 0.000 3.512 366 C HA 0.852 5.312 4.460 0.000 0.000 0.276 366 C C 1.053 176.038 174.990 -0.009 0.000 1.592 366 C CA 1.058 60.073 59.018 -0.005 0.000 1.803 366 C CB -0.510 27.238 27.740 0.013 0.000 2.996 366 C HN 1.581 nan 8.230 nan 0.000 0.590 367 Q N 1.293 121.070 119.800 -0.039 0.000 2.407 367 Q HA 0.823 5.163 4.340 0.000 0.000 0.214 367 Q C -0.033 175.845 176.000 -0.204 0.000 1.043 367 Q CA 0.294 56.048 55.803 -0.081 0.000 0.983 367 Q CB 0.460 29.163 28.738 -0.059 0.000 1.211 367 Q HN 0.731 nan 8.270 nan 0.000 0.564 368 R N -1.018 119.236 120.500 -0.410 0.000 2.692 368 R HA 0.663 5.003 4.340 0.000 0.000 0.269 368 R C -1.670 174.234 176.300 -0.661 0.000 1.030 368 R CA -0.736 54.997 56.100 -0.612 0.000 0.882 368 R CB 1.321 31.006 30.300 -1.026 0.000 1.250 368 R HN 0.722 nan 8.270 nan 0.000 0.465 369 L N 0.302 121.303 121.223 -0.371 0.000 2.381 369 L HA 0.633 4.973 4.340 0.000 0.000 0.268 369 L C -1.193 175.727 176.870 0.084 0.000 0.997 369 L CA -0.561 54.188 54.840 -0.152 0.000 0.818 369 L CB 2.153 44.166 42.059 -0.076 0.000 1.310 369 L HN 0.701 nan 8.230 nan 0.000 0.416 370 C N 4.001 123.411 119.300 0.183 0.000 2.498 370 C HA 0.544 5.004 4.460 0.000 0.000 0.316 370 C C -0.650 174.334 174.990 -0.010 0.000 1.209 370 C CA -0.749 58.348 59.018 0.131 0.000 1.518 370 C CB 1.516 29.447 27.740 0.318 0.000 2.147 370 C HN 0.855 nan 8.230 nan 0.000 0.483 371 K N 3.184 123.513 120.400 -0.118 0.000 2.221 371 K HA 0.523 4.843 4.320 0.000 0.000 0.258 371 K C 0.238 176.772 176.600 -0.110 0.000 0.944 371 K CA -0.463 55.778 56.287 -0.077 0.000 0.823 371 K CB 1.542 34.014 32.500 -0.047 0.000 1.113 371 K HN 0.679 nan 8.250 nan 0.000 0.431 372 V N 2.651 122.535 119.914 -0.049 0.000 3.070 372 V HA 0.083 4.203 4.120 0.000 0.000 0.359 372 V C 0.369 176.469 176.094 0.009 0.000 1.438 372 V CA -0.324 61.958 62.300 -0.030 0.000 1.571 372 V CB -0.674 31.146 31.823 -0.004 0.000 1.246 372 V HN 0.426 nan 8.190 nan 0.000 0.463 383 C N 1.421 120.751 119.300 0.050 0.000 3.249 383 C HA 0.489 4.949 4.460 0.000 0.000 0.358 383 C C -1.686 173.360 174.990 0.093 0.000 1.187 383 C CA -0.329 58.731 59.018 0.069 0.000 1.170 383 C CB 1.267 29.060 27.740 0.087 0.000 1.478 383 C HN 0.696 nan 8.230 nan 0.000 0.508 384 V N 5.137 125.092 119.914 0.069 0.000 2.435 384 V HA 0.794 4.915 4.120 0.000 0.000 0.290 384 V C -0.198 175.960 176.094 0.107 0.000 1.030 384 V CA -0.066 62.246 62.300 0.021 0.000 0.881 384 V CB 1.414 33.227 31.823 -0.017 0.000 0.983 384 V HN 0.741 nan 8.190 nan 0.000 0.445 385 F N 3.633 123.606 119.950 0.038 0.000 2.640 385 F HA 1.009 5.536 4.527 0.000 0.000 0.324 385 F C -0.208 175.604 175.800 0.019 0.000 1.077 385 F CA -1.286 56.725 58.000 0.019 0.000 0.965 385 F CB 1.485 40.491 39.000 0.010 0.000 1.351 385 F HN 0.568 nan 8.300 nan 0.000 0.487 386 A N 1.306 124.360 122.820 0.391 0.000 2.386 386 A HA 0.838 5.158 4.320 0.000 0.000 0.308 386 A C -1.351 176.427 177.584 0.323 0.000 1.128 386 A CA -0.944 51.263 52.037 0.284 0.000 0.789 386 A CB 1.247 20.440 19.000 0.322 0.000 1.325 386 A HN 0.792 nan 8.150 nan 0.000 0.437 387 I N 1.523 122.278 120.570 0.309 0.000 2.362 387 I HA 0.405 4.575 4.170 0.000 0.000 0.289 387 I C -1.091 175.294 176.117 0.447 0.000 0.994 387 I CA -0.300 61.164 61.300 0.273 0.000 1.158 387 I CB 1.062 39.164 38.000 0.171 0.000 1.315 387 I HN 0.589 nan 8.210 nan 0.000 0.451 388 Y N 2.863 123.178 120.300 0.026 0.000 2.730 388 Y HA 0.223 4.773 4.550 0.000 0.000 0.325 388 Y C 1.282 177.175 175.900 -0.010 0.000 1.132 388 Y CA -1.445 56.659 58.100 0.006 0.000 1.206 388 Y CB 0.473 38.937 38.460 0.007 0.000 1.390 388 Y HN 0.501 nan 8.280 nan 0.000 0.555 389 E N 0.246 120.537 120.200 0.150 0.000 2.516 389 E HA -0.109 4.241 4.350 0.000 0.000 0.199 389 E C -0.743 175.885 176.600 0.047 0.000 1.069 389 E CA 0.932 57.366 56.400 0.056 0.000 0.876 389 E CB -0.159 29.555 29.700 0.023 0.000 0.843 389 E HN 0.659 nan 8.360 nan 0.000 0.530 390 D N -1.352 119.098 120.400 0.085 0.000 2.837 390 D HA 0.287 4.927 4.640 0.000 0.000 0.340 390 D C 0.297 176.631 176.300 0.057 0.000 1.451 390 D CA 0.086 54.121 54.000 0.058 0.000 0.798 390 D CB 0.403 41.235 40.800 0.054 0.000 1.169 390 D HN 0.193 nan 8.370 nan 0.000 0.449 391 G N -0.773 108.052 108.800 0.042 0.000 2.631 391 G HA2 -0.052 3.908 3.960 0.000 0.000 0.504 391 G HA3 -0.052 3.908 3.960 0.000 0.000 0.504 391 G C -0.387 174.501 174.900 -0.019 0.000 1.306 391 G CA -0.596 44.522 45.100 0.030 0.000 0.897 391 G HN 0.472 nan 8.290 nan 0.000 0.520 392 V N 0.781 120.667 119.914 -0.047 0.000 3.139 392 V HA 0.582 4.702 4.120 0.000 0.000 0.307 392 V C 1.510 177.497 176.094 -0.178 0.000 1.095 392 V CA 1.434 63.667 62.300 -0.111 0.000 1.160 392 V CB 0.727 32.424 31.823 -0.211 0.000 1.003 392 V HN 2.288 nan 8.190 nan 0.000 0.489 393 G N 1.451 110.120 108.800 -0.218 0.000 2.554 393 G HA2 0.401 4.362 3.960 0.000 0.000 0.306 393 G HA3 0.401 4.362 3.960 0.000 0.000 0.306 393 G C -1.957 172.846 174.900 -0.161 0.000 1.320 393 G CA -0.721 44.188 45.100 -0.319 0.000 0.800 393 G HN 0.531 nan 8.290 nan 0.000 0.481 394 D N 1.907 122.221 120.400 -0.144 0.000 2.198 394 D HA 0.402 5.042 4.640 0.000 0.000 0.245 394 D C -1.473 174.882 176.300 0.091 0.000 1.079 394 D CA -0.609 53.392 54.000 0.003 0.000 0.854 394 D CB 1.924 42.731 40.800 0.011 0.000 1.148 394 D HN 0.213 nan 8.370 nan 0.000 0.456 395 P HA 0.000 nan 4.420 nan 0.000 0.216 395 P CA 0.000 63.206 63.100 0.176 0.000 0.800 395 P CB 0.000 31.766 31.700 0.111 0.000 0.726