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 3nke_1_B DATA FIRST_RESID 92 DATA SEQUENCE GGARSDKLLY QAKLALDEDL RLKVVRKXFE LRFGEPAPAR RSVEQLRGIE DATA SEQUENCE GSRVRATYAL LAKQYGVTWN GRRXXXXXXX KGDTINQCIS AATSCLYGVT DATA SEQUENCE EAAILAAGYA PAIGFVHTGK PLSFVYDIAD IIKFDTVVPK AFEIARRNPG DATA SEQUENCE EPDREVRLAC RDIFRSSKTL AKLIPLIEDV LAAGEIQPPA 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 92 G HA2 0.000 nan 3.960 nan 0.000 0.244 92 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 92 G C 0.000 174.897 174.900 -0.004 0.000 0.946 92 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 93 G N -0.859 107.936 108.800 -0.008 0.000 2.675 93 G HA2 0.395 4.355 3.960 0.000 0.000 0.686 93 G HA3 0.395 4.355 3.960 0.000 0.000 0.686 93 G C 0.900 175.789 174.900 -0.018 0.000 1.215 93 G CA 0.529 45.621 45.100 -0.013 0.000 0.777 93 G HN 1.467 nan 8.290 nan 0.000 0.638 94 A N 1.012 123.815 122.820 -0.027 0.000 1.898 94 A HA 0.021 4.342 4.320 0.000 0.000 0.216 94 A C 2.371 179.924 177.584 -0.051 0.000 1.181 94 A CA 2.384 54.396 52.037 -0.041 0.000 0.620 94 A CB -0.329 18.642 19.000 -0.047 0.000 0.819 94 A HN 1.042 nan 8.150 nan 0.000 0.442 95 R N -0.559 119.912 120.500 -0.048 0.000 2.066 95 R HA -0.109 4.231 4.340 0.000 0.000 0.232 95 R C 2.561 178.844 176.300 -0.027 0.000 1.131 95 R CA 1.648 57.716 56.100 -0.053 0.000 0.955 95 R CB -0.349 29.926 30.300 -0.043 0.000 0.851 95 R HN 0.515 nan 8.270 nan 0.000 0.432 96 S N 0.456 116.149 115.700 -0.012 0.000 2.359 96 S HA -0.177 4.294 4.470 0.000 0.000 0.224 96 S C 1.323 175.936 174.600 0.023 0.000 1.035 96 S CA 1.863 60.066 58.200 0.006 0.000 1.018 96 S CB -0.363 62.839 63.200 0.004 0.000 0.876 96 S HN 0.368 nan 8.310 nan 0.000 0.448 97 D N 0.964 121.372 120.400 0.014 0.000 2.123 97 D HA -0.076 4.565 4.640 0.000 0.000 0.196 97 D C 2.107 178.452 176.300 0.076 0.000 0.992 97 D CA 1.149 55.167 54.000 0.030 0.000 0.833 97 D CB -0.280 40.519 40.800 -0.002 0.000 0.954 97 D HN 0.487 nan 8.370 nan 0.000 0.455 98 K N -0.109 120.316 120.400 0.042 0.000 2.057 98 K HA -0.107 4.213 4.320 0.000 0.000 0.206 98 K C 2.064 178.828 176.600 0.275 0.000 1.050 98 K CA 0.368 56.727 56.287 0.121 0.000 0.935 98 K CB -0.223 32.153 32.500 -0.208 0.000 0.715 98 K HN 0.036 nan 8.250 nan 0.000 0.439 99 L N 1.544 122.851 121.223 0.141 0.000 2.046 99 L HA -0.146 4.194 4.340 0.000 0.000 0.208 99 L C 1.837 178.784 176.870 0.128 0.000 1.077 99 L CA 1.528 56.451 54.840 0.139 0.000 0.747 99 L CB -0.327 41.770 42.059 0.064 0.000 0.896 99 L HN 0.128 nan 8.230 nan 0.000 0.432 100 L N -1.855 119.439 121.223 0.118 0.000 2.083 100 L HA -0.233 4.107 4.340 0.000 0.000 0.209 100 L C 2.483 179.445 176.870 0.152 0.000 1.083 100 L CA 1.424 56.325 54.840 0.101 0.000 0.752 100 L CB -0.811 41.296 42.059 0.081 0.000 0.899 100 L HN 0.383 nan 8.230 nan 0.000 0.433 101 Y N 0.838 121.184 120.300 0.076 0.000 2.114 101 Y HA -0.333 4.217 4.550 0.000 0.000 0.284 101 Y C 2.814 178.757 175.900 0.072 0.000 1.143 101 Y CA 2.009 60.160 58.100 0.085 0.000 1.135 101 Y CB -0.411 38.126 38.460 0.130 0.000 0.980 101 Y HN 0.137 nan 8.280 nan 0.000 0.499 102 Q N 0.074 119.913 119.800 0.065 0.000 2.096 102 Q HA -0.229 4.111 4.340 0.000 0.000 0.204 102 Q C 2.313 178.232 176.000 -0.135 0.000 0.982 102 Q CA 1.883 57.606 55.803 -0.133 0.000 0.850 102 Q CB -0.423 28.304 28.738 -0.019 0.000 0.901 102 Q HN 0.624 nan 8.270 nan 0.000 0.422 103 A N 1.067 123.842 122.820 -0.075 0.000 1.930 103 A HA -0.197 4.123 4.320 0.000 0.000 0.217 103 A C 2.007 179.535 177.584 -0.093 0.000 1.175 103 A CA 1.573 53.547 52.037 -0.106 0.000 0.627 103 A CB -0.539 18.426 19.000 -0.058 0.000 0.815 103 A HN 0.419 nan 8.150 nan 0.000 0.443 104 K N -0.090 120.279 120.400 -0.052 0.000 2.032 104 K HA -0.128 4.193 4.320 0.000 0.000 0.209 104 K C 1.847 178.414 176.600 -0.056 0.000 1.048 104 K CA 1.656 57.921 56.287 -0.037 0.000 0.927 104 K CB -0.373 32.130 32.500 0.005 0.000 0.712 104 K HN 0.456 nan 8.250 nan 0.000 0.441 105 L N 0.403 121.574 121.223 -0.088 0.000 2.046 105 L HA -0.156 4.184 4.340 0.000 0.000 0.208 105 L C 2.630 179.551 176.870 0.086 0.000 1.077 105 L CA 1.356 56.192 54.840 -0.006 0.000 0.747 105 L CB -0.474 41.557 42.059 -0.047 0.000 0.896 105 L HN 0.315 nan 8.230 nan 0.000 0.432 106 A N -0.585 122.157 122.820 -0.130 0.000 2.016 106 A HA 0.015 4.335 4.320 0.000 0.000 0.217 106 A C 2.118 179.549 177.584 -0.255 0.000 1.162 106 A CA 0.933 52.672 52.037 -0.496 0.000 0.662 106 A CB -0.312 18.180 19.000 -0.847 0.000 0.812 106 A HN 0.389 nan 8.150 nan 0.000 0.450 107 L N -0.632 120.502 121.223 -0.149 0.000 2.554 107 L HA 0.118 4.458 4.340 0.000 0.000 0.225 107 L C 0.326 177.163 176.870 -0.054 0.000 1.104 107 L CA -0.028 54.752 54.840 -0.099 0.000 0.866 107 L CB 0.154 42.164 42.059 -0.081 0.000 1.047 107 L HN 0.257 nan 8.230 nan 0.000 0.468 108 D N 0.536 120.915 120.400 -0.034 0.000 2.274 108 D HA 0.019 4.659 4.640 0.000 0.000 0.239 108 D C 0.799 177.100 176.300 0.001 0.000 1.104 108 D CA -0.050 53.943 54.000 -0.012 0.000 0.840 108 D CB 1.542 42.340 40.800 -0.004 0.000 1.100 108 D HN -0.004 nan 8.370 nan 0.000 0.477 109 E N 2.775 122.975 120.200 -0.000 0.000 2.153 109 E HA -0.179 4.171 4.350 0.000 0.000 0.194 109 E C 0.946 177.556 176.600 0.017 0.000 0.988 109 E CA 0.890 57.295 56.400 0.007 0.000 0.811 109 E CB 0.204 29.905 29.700 0.002 0.000 0.746 109 E HN 0.620 nan 8.360 nan 0.000 0.466 110 D N 0.389 120.796 120.400 0.012 0.000 2.123 110 D HA -0.054 4.586 4.640 0.000 0.000 0.200 110 D C 2.123 178.434 176.300 0.019 0.000 0.976 110 D CA 0.623 54.630 54.000 0.012 0.000 0.831 110 D CB 0.033 40.837 40.800 0.007 0.000 0.974 110 D HN 0.052 nan 8.370 nan 0.000 0.469 111 L N 0.452 121.688 121.223 0.022 0.000 2.056 111 L HA -0.108 4.232 4.340 0.000 0.000 0.207 111 L C 2.692 179.599 176.870 0.060 0.000 1.078 111 L CA 1.326 56.180 54.840 0.024 0.000 0.749 111 L CB -0.692 41.376 42.059 0.014 0.000 0.901 111 L HN 0.154 nan 8.230 nan 0.000 0.433 112 R N 0.561 121.128 120.500 0.112 0.000 2.096 112 R HA -0.204 4.136 4.340 0.000 0.000 0.235 112 R C 2.246 178.640 176.300 0.156 0.000 1.127 112 R CA 1.466 57.705 56.100 0.233 0.000 0.968 112 R CB -0.813 29.598 30.300 0.186 0.000 0.861 112 R HN 0.206 nan 8.270 nan 0.000 0.440 113 L N 1.426 122.697 121.223 0.079 0.000 2.093 113 L HA -0.057 4.283 4.340 0.000 0.000 0.208 113 L C 1.935 178.820 176.870 0.025 0.000 1.085 113 L CA 1.744 56.613 54.840 0.049 0.000 0.755 113 L CB -0.296 41.777 42.059 0.023 0.000 0.904 113 L HN 0.126 nan 8.230 nan 0.000 0.435 114 K N -1.187 119.220 120.400 0.011 0.000 2.063 114 K HA -0.141 4.179 4.320 0.000 0.000 0.208 114 K C 1.942 178.521 176.600 -0.036 0.000 1.048 114 K CA 1.634 57.914 56.287 -0.010 0.000 0.928 114 K CB -0.360 32.131 32.500 -0.015 0.000 0.713 114 K HN 0.251 nan 8.250 nan 0.000 0.442 115 V N 0.959 120.825 119.914 -0.079 0.000 2.295 115 V HA -0.221 3.900 4.120 0.000 0.000 0.246 115 V C 2.262 178.290 176.094 -0.110 0.000 1.049 115 V CA 1.511 63.683 62.300 -0.213 0.000 1.024 115 V CB -0.317 31.150 31.823 -0.594 0.000 0.648 115 V HN 0.089 nan 8.190 nan 0.000 0.447 116 V N -0.088 119.828 119.914 0.003 0.000 2.407 116 V HA -0.263 3.857 4.120 0.000 0.000 0.248 116 V C 2.579 178.738 176.094 0.109 0.000 1.055 116 V CA 2.018 64.371 62.300 0.088 0.000 1.049 116 V CB -0.833 31.069 31.823 0.133 0.000 0.662 116 V HN 0.477 nan 8.190 nan 0.000 0.455 117 R N 0.118 120.656 120.500 0.063 0.000 2.096 117 R HA -0.110 4.230 4.340 0.000 0.000 0.235 117 R C 1.491 177.860 176.300 0.114 0.000 1.127 117 R CA 0.800 56.941 56.100 0.067 0.000 0.968 117 R CB -0.202 30.100 30.300 0.004 0.000 0.861 117 R HN 0.346 nan 8.270 nan 0.000 0.440 121 E N 1.342 121.755 120.200 0.355 0.000 2.051 121 E HA -0.162 4.188 4.350 0.000 0.000 0.192 121 E C 1.909 178.553 176.600 0.075 0.000 0.991 121 E CA 2.017 58.556 56.400 0.233 0.000 0.799 121 E CB -0.166 29.634 29.700 0.168 0.000 0.748 121 E HN 0.571 nan 8.360 nan 0.000 0.449 122 L N 0.287 121.523 121.223 0.021 0.000 2.046 122 L HA -0.172 4.168 4.340 0.000 0.000 0.208 122 L C 2.789 179.585 176.870 -0.123 0.000 1.077 122 L CA 1.161 55.979 54.840 -0.036 0.000 0.747 122 L CB -0.334 41.703 42.059 -0.036 0.000 0.896 122 L HN 0.083 nan 8.230 nan 0.000 0.432 123 R N 0.195 120.550 120.500 -0.241 0.000 2.075 123 R HA -0.131 4.209 4.340 0.000 0.000 0.232 123 R C 1.585 177.502 176.300 -0.639 0.000 1.126 123 R CA 1.884 57.671 56.100 -0.521 0.000 0.963 123 R CB -0.319 29.485 30.300 -0.827 0.000 0.858 123 R HN 0.207 nan 8.270 nan 0.000 0.435 124 F N -1.149 118.651 119.950 -0.250 0.000 2.706 124 F HA 0.405 4.933 4.527 0.001 0.000 0.308 124 F C 1.331 177.063 175.800 -0.114 0.000 1.095 124 F CA 0.233 58.078 58.000 -0.257 0.000 1.244 124 F CB 0.659 39.360 39.000 -0.499 0.000 1.063 124 F HN 0.278 nan 8.300 nan 0.000 0.582 125 G N 1.461 110.301 108.800 0.068 0.000 2.198 125 G HA2 -0.259 3.701 3.960 0.000 0.000 0.260 125 G HA3 -0.259 3.701 3.960 0.000 0.000 0.260 125 G C -0.004 174.957 174.900 0.102 0.000 1.025 125 G CA 0.600 45.741 45.100 0.068 0.000 0.769 125 G HN 0.506 nan 8.290 nan 0.000 0.507 126 E N -1.680 118.620 120.200 0.167 0.000 2.416 126 E HA 0.598 4.948 4.350 0.000 0.000 0.280 126 E C -3.384 173.374 176.600 0.263 0.000 1.055 126 E CA -2.349 54.155 56.400 0.172 0.000 0.825 126 E CB 1.200 30.989 29.700 0.148 0.000 1.312 126 E HN 0.055 nan 8.360 nan 0.000 0.452 127 P HA 0.217 nan 4.420 nan 0.000 0.274 127 P C -0.737 176.606 177.300 0.071 0.000 1.231 127 P CA -0.131 63.051 63.100 0.137 0.000 0.790 127 P CB 0.876 32.605 31.700 0.049 0.000 0.951 128 A N 4.067 126.769 122.820 -0.197 0.000 2.406 128 A HA 0.434 4.754 4.320 0.000 0.000 0.243 128 A C -1.981 175.412 177.584 -0.318 0.000 1.082 128 A CA -0.929 50.683 52.037 -0.709 0.000 0.786 128 A CB -1.461 16.858 19.000 -1.134 0.000 1.029 128 A HN 0.432 nan 8.150 nan 0.000 0.495 129 P HA 0.296 nan 4.420 nan 0.000 0.269 129 P C -0.147 177.072 177.300 -0.134 0.000 1.217 129 P CA 0.207 63.214 63.100 -0.154 0.000 0.783 129 P CB 0.353 31.977 31.700 -0.127 0.000 0.898 130 A N 2.507 125.276 122.820 -0.085 0.000 2.498 130 A HA 0.100 4.420 4.320 0.000 0.000 0.239 130 A C 0.714 178.260 177.584 -0.064 0.000 1.068 130 A CA -0.035 51.962 52.037 -0.066 0.000 0.766 130 A CB -0.690 18.284 19.000 -0.044 0.000 1.003 130 A HN 0.687 nan 8.150 nan 0.000 0.497 131 R N -0.755 119.711 120.500 -0.056 0.000 3.875 131 R HA -0.132 4.208 4.340 0.000 0.000 0.321 131 R C -0.413 175.858 176.300 -0.049 0.000 1.196 131 R CA 0.816 56.889 56.100 -0.044 0.000 0.868 131 R CB -1.350 28.931 30.300 -0.032 0.000 1.333 131 R HN 0.699 nan 8.270 nan 0.000 0.522 132 R N 1.468 121.925 120.500 -0.071 0.000 2.390 132 R HA 0.184 4.524 4.340 0.000 0.000 0.291 132 R C 0.967 177.237 176.300 -0.050 0.000 1.070 132 R CA 0.118 56.176 56.100 -0.070 0.000 1.014 132 R CB 1.108 31.339 30.300 -0.115 0.000 1.007 132 R HN 0.287 nan 8.270 nan 0.000 0.466 133 S N 0.336 116.019 115.700 -0.030 0.000 2.624 133 S HA 0.085 4.556 4.470 0.000 0.000 0.263 133 S C 1.533 176.132 174.600 -0.002 0.000 1.287 133 S CA -0.851 57.342 58.200 -0.012 0.000 0.990 133 S CB 0.884 64.081 63.200 -0.005 0.000 0.950 133 S HN 0.264 nan 8.310 nan 0.000 0.561 134 V N 1.324 121.248 119.914 0.016 0.000 2.287 134 V HA -0.193 3.927 4.120 0.000 0.000 0.248 134 V C 2.801 178.916 176.094 0.034 0.000 1.053 134 V CA 2.420 64.743 62.300 0.039 0.000 1.027 134 V CB -1.320 30.535 31.823 0.054 0.000 0.646 134 V HN 1.062 nan 8.190 nan 0.000 0.447 135 E N -0.121 120.092 120.200 0.021 0.000 2.085 135 E HA -0.316 4.035 4.350 0.000 0.000 0.194 135 E C 2.255 178.868 176.600 0.022 0.000 0.994 135 E CA 1.881 58.293 56.400 0.019 0.000 0.801 135 E CB -0.121 29.587 29.700 0.012 0.000 0.743 135 E HN 0.708 nan 8.360 nan 0.000 0.453 136 Q N 0.043 119.850 119.800 0.012 0.000 2.119 136 Q HA -0.116 4.224 4.340 0.000 0.000 0.201 136 Q C 2.450 178.462 176.000 0.021 0.000 0.972 136 Q CA 1.277 57.084 55.803 0.007 0.000 0.847 136 Q CB -0.011 28.718 28.738 -0.014 0.000 0.903 136 Q HN 0.375 nan 8.270 nan 0.000 0.433 137 L N 0.009 121.247 121.223 0.026 0.000 2.093 137 L HA -0.165 4.175 4.340 0.000 0.000 0.208 137 L C 2.594 179.566 176.870 0.171 0.000 1.085 137 L CA 1.021 55.910 54.840 0.081 0.000 0.755 137 L CB -0.362 41.735 42.059 0.062 0.000 0.904 137 L HN 0.167 nan 8.230 nan 0.000 0.435 138 R N 0.312 120.881 120.500 0.115 0.000 2.091 138 R HA -0.158 4.182 4.340 0.000 0.000 0.238 138 R C 2.263 178.621 176.300 0.097 0.000 1.136 138 R CA 1.580 57.739 56.100 0.097 0.000 0.959 138 R CB -0.472 29.846 30.300 0.030 0.000 0.856 138 R HN 0.394 nan 8.270 nan 0.000 0.437 139 G N 0.611 109.456 108.800 0.074 0.000 2.402 139 G HA2 -0.221 3.739 3.960 0.000 0.000 0.216 139 G HA3 -0.221 3.739 3.960 0.000 0.000 0.216 139 G C 1.433 176.375 174.900 0.070 0.000 1.162 139 G CA 0.863 46.001 45.100 0.063 0.000 0.777 139 G HN 0.275 nan 8.290 nan 0.000 0.539 140 I N 0.371 120.990 120.570 0.082 0.000 2.179 140 I HA -0.145 4.025 4.170 0.000 0.000 0.242 140 I C 2.647 178.807 176.117 0.073 0.000 1.088 140 I CA 1.468 62.811 61.300 0.073 0.000 1.357 140 I CB -0.222 37.843 38.000 0.109 0.000 1.051 140 I HN 0.274 nan 8.210 nan 0.000 0.409 141 E N 1.044 121.360 120.200 0.193 0.000 2.085 141 E HA -0.229 4.121 4.350 0.000 0.000 0.194 141 E C 2.279 178.979 176.600 0.167 0.000 0.994 141 E CA 1.488 58.039 56.400 0.252 0.000 0.801 141 E CB -0.267 29.639 29.700 0.343 0.000 0.743 141 E HN 0.533 nan 8.360 nan 0.000 0.453 142 G N 0.347 109.228 108.800 0.135 0.000 2.440 142 G HA2 -0.335 3.625 3.960 0.000 0.000 0.218 142 G HA3 -0.335 3.625 3.960 0.000 0.000 0.218 142 G C 1.741 176.700 174.900 0.097 0.000 1.154 142 G CA 1.369 46.545 45.100 0.126 0.000 0.767 142 G HN 0.460 nan 8.290 nan 0.000 0.552 143 S N 0.486 116.220 115.700 0.058 0.000 2.387 143 S HA -0.003 4.467 4.470 0.000 0.000 0.226 143 S C 2.234 176.830 174.600 -0.007 0.000 1.026 143 S CA 0.883 59.103 58.200 0.033 0.000 0.972 143 S CB -0.290 62.918 63.200 0.014 0.000 0.814 143 S HN 0.427 nan 8.310 nan 0.000 0.477 144 R N 0.698 121.162 120.500 -0.060 0.000 2.096 144 R HA 0.039 4.379 4.340 0.000 0.000 0.235 144 R C 2.295 178.519 176.300 -0.127 0.000 1.127 144 R CA 1.328 57.351 56.100 -0.128 0.000 0.968 144 R CB -0.771 29.345 30.300 -0.306 0.000 0.861 144 R HN 0.330 nan 8.270 nan 0.000 0.440 145 V N 1.015 120.875 119.914 -0.090 0.000 2.343 145 V HA -0.246 3.874 4.120 0.000 0.000 0.247 145 V C 2.342 178.365 176.094 -0.118 0.000 1.051 145 V CA 1.666 63.818 62.300 -0.247 0.000 1.036 145 V CB -0.487 31.306 31.823 -0.050 0.000 0.654 145 V HN 0.299 nan 8.190 nan 0.000 0.451 146 R N 0.002 120.569 120.500 0.112 0.000 2.103 146 R HA -0.197 4.143 4.340 0.000 0.000 0.242 146 R C 2.412 178.827 176.300 0.191 0.000 1.142 146 R CA 1.649 57.913 56.100 0.273 0.000 0.960 146 R CB -0.615 29.817 30.300 0.219 0.000 0.858 146 R HN 0.553 nan 8.270 nan 0.000 0.439 147 A N 0.190 123.039 122.820 0.048 0.000 1.898 147 A HA -0.130 4.190 4.320 0.000 0.000 0.216 147 A C 2.169 179.710 177.584 -0.072 0.000 1.181 147 A CA 1.841 53.880 52.037 0.003 0.000 0.620 147 A CB -0.649 18.328 19.000 -0.038 0.000 0.819 147 A HN 0.286 nan 8.150 nan 0.000 0.442 148 T N -1.113 113.318 114.554 -0.205 0.000 2.777 148 T HA -0.128 4.222 4.350 0.000 0.000 0.266 148 T C 1.729 176.267 174.700 -0.270 0.000 1.040 148 T CA 1.630 63.529 62.100 -0.334 0.000 1.141 148 T CB -0.441 68.001 68.868 -0.710 0.000 0.868 148 T HN 0.502 nan 8.240 nan 0.000 0.444 149 Y N 1.697 121.907 120.300 -0.149 0.000 2.165 149 Y HA -0.023 4.527 4.550 0.000 0.000 0.286 149 Y C 2.745 178.284 175.900 -0.602 0.000 1.155 149 Y CA 0.343 58.248 58.100 -0.326 0.000 1.164 149 Y CB -1.123 37.280 38.460 -0.096 0.000 0.978 149 Y HN 0.207 nan 8.280 nan 0.000 0.513 150 A N -0.538 122.233 122.820 -0.082 0.000 1.902 150 A HA -0.163 4.157 4.320 0.000 0.000 0.217 150 A C 2.224 179.747 177.584 -0.101 0.000 1.181 150 A CA 1.584 53.608 52.037 -0.023 0.000 0.623 150 A CB -1.021 18.076 19.000 0.163 0.000 0.818 150 A HN 0.374 nan 8.150 nan 0.000 0.443 151 L N -0.215 120.930 121.223 -0.130 0.000 2.027 151 L HA -0.058 4.282 4.340 0.000 0.000 0.206 151 L C 2.334 179.086 176.870 -0.197 0.000 1.074 151 L CA 1.544 56.306 54.840 -0.131 0.000 0.745 151 L CB -0.693 41.291 42.059 -0.125 0.000 0.898 151 L HN 0.412 nan 8.230 nan 0.000 0.433 152 L N -0.910 120.097 121.223 -0.360 0.000 2.046 152 L HA -0.213 4.127 4.340 0.000 0.000 0.208 152 L C 2.629 179.232 176.870 -0.446 0.000 1.077 152 L CA 1.226 55.753 54.840 -0.522 0.000 0.747 152 L CB -0.885 40.501 42.059 -1.121 0.000 0.896 152 L HN 0.353 nan 8.230 nan 0.000 0.432 153 A N 0.165 122.712 122.820 -0.455 0.000 1.877 153 A HA -0.279 4.041 4.320 0.000 0.000 0.216 153 A C 2.382 180.016 177.584 0.084 0.000 1.186 153 A CA 2.138 54.182 52.037 0.013 0.000 0.620 153 A CB -0.469 18.585 19.000 0.091 0.000 0.822 153 A HN 0.345 nan 8.150 nan 0.000 0.443 154 K N -0.505 119.902 120.400 0.013 0.000 2.026 154 K HA -0.208 4.112 4.320 0.000 0.000 0.208 154 K C 2.254 178.854 176.600 -0.000 0.000 1.048 154 K CA 1.772 58.074 56.287 0.024 0.000 0.929 154 K CB -0.232 32.268 32.500 -0.000 0.000 0.713 154 K HN 0.627 nan 8.250 nan 0.000 0.439 155 Q N -1.052 118.717 119.800 -0.052 0.000 2.124 155 Q HA -0.169 4.171 4.340 0.000 0.000 0.202 155 Q C 1.491 177.378 176.000 -0.188 0.000 0.977 155 Q CA 1.641 57.355 55.803 -0.148 0.000 0.850 155 Q CB 0.013 28.607 28.738 -0.239 0.000 0.901 155 Q HN 0.435 nan 8.270 nan 0.000 0.429 156 Y N -0.999 119.295 120.300 -0.010 0.000 2.482 156 Y HA 0.202 4.752 4.550 0.000 0.000 0.270 156 Y C 1.256 177.198 175.900 0.069 0.000 1.152 156 Y CA 0.449 58.577 58.100 0.047 0.000 1.292 156 Y CB 0.844 39.372 38.460 0.114 0.000 1.070 156 Y HN 0.171 nan 8.280 nan 0.000 0.528 157 G N 0.970 109.879 108.800 0.183 0.000 2.256 157 G HA2 -0.226 3.735 3.960 0.000 0.000 0.272 157 G HA3 -0.226 3.735 3.960 0.000 0.000 0.272 157 G C -0.566 174.436 174.900 0.172 0.000 1.076 157 G CA 0.178 45.364 45.100 0.142 0.000 0.882 157 G HN 0.115 nan 8.290 nan 0.000 0.497 158 V N 0.735 120.787 119.914 0.230 0.000 2.435 158 V HA 0.537 4.657 4.120 0.000 0.000 0.290 158 V C 1.012 177.259 176.094 0.256 0.000 1.030 158 V CA -0.242 62.199 62.300 0.235 0.000 0.881 158 V CB 1.767 33.775 31.823 0.308 0.000 0.983 158 V HN 0.400 nan 8.190 nan 0.000 0.445 159 T N 5.401 120.077 114.554 0.203 0.000 2.888 159 T HA 0.091 4.442 4.350 0.000 0.000 0.301 159 T C -0.471 174.422 174.700 0.321 0.000 1.001 159 T CA 0.282 62.506 62.100 0.206 0.000 1.147 159 T CB 0.206 69.144 68.868 0.118 0.000 0.931 159 T HN 0.727 nan 8.240 nan 0.000 0.541 160 W N 4.056 125.402 121.300 0.077 0.000 2.647 160 W HA 0.300 4.960 4.660 0.000 0.000 0.328 160 W C -0.726 175.825 176.519 0.053 0.000 1.018 160 W CA -0.758 56.638 57.345 0.084 0.000 1.245 160 W CB 1.168 30.725 29.460 0.162 0.000 1.356 160 W HN 0.597 nan 8.180 nan 0.000 0.443 161 N N 3.852 122.228 118.700 -0.540 0.000 2.282 161 N HA 0.246 4.986 4.740 0.000 0.000 0.240 161 N C 0.405 175.456 175.510 -0.765 0.000 1.182 161 N CA 0.649 53.402 53.050 -0.495 0.000 0.874 161 N CB 1.310 39.634 38.487 -0.271 0.000 1.126 161 N HN 0.693 nan 8.380 nan 0.000 0.516 162 G N 1.371 109.204 108.800 -1.612 0.000 2.663 162 G HA2 -0.206 3.754 3.960 0.000 0.000 0.686 162 G HA3 -0.206 3.754 3.960 0.000 0.000 0.686 162 G C -0.748 173.450 174.900 -1.171 0.000 1.288 162 G CA -0.974 43.390 45.100 -1.226 0.000 0.836 162 G HN 0.338 nan 8.290 nan 0.000 0.584 163 R N 0.358 120.576 120.500 -0.470 0.000 2.389 163 R HA 0.700 5.041 4.340 0.000 0.000 0.295 163 R C 1.201 177.409 176.300 -0.155 0.000 1.075 163 R CA 1.192 57.167 56.100 -0.207 0.000 1.005 163 R CB 0.091 30.401 30.300 0.017 0.000 0.987 163 R HN 1.351 nan 8.270 nan 0.000 0.452 173 G N 0.355 109.131 108.800 -0.040 0.000 2.531 173 G HA2 0.244 4.204 3.960 0.000 0.000 0.253 173 G HA3 0.244 4.204 3.960 0.000 0.000 0.253 173 G C -0.547 174.323 174.900 -0.051 0.000 1.439 173 G CA -0.125 44.944 45.100 -0.051 0.000 1.056 173 G HN 0.724 nan 8.290 nan 0.000 0.555 174 D N -1.748 118.616 120.400 -0.061 0.000 2.371 174 D HA 0.190 4.830 4.640 0.000 0.000 0.242 174 D C 1.349 177.620 176.300 -0.049 0.000 1.218 174 D CA 0.041 54.011 54.000 -0.051 0.000 0.945 174 D CB -0.127 40.641 40.800 -0.052 0.000 1.137 174 D HN 0.170 nan 8.370 nan 0.000 0.464 175 T N -0.028 114.500 114.554 -0.043 0.000 2.684 175 T HA -0.174 4.176 4.350 0.000 0.000 0.267 175 T C 1.697 176.347 174.700 -0.083 0.000 1.036 175 T CA 1.211 63.279 62.100 -0.054 0.000 1.148 175 T CB -0.355 68.487 68.868 -0.043 0.000 0.863 175 T HN 0.466 nan 8.240 nan 0.000 0.436 176 I N 2.046 122.567 120.570 -0.081 0.000 2.226 176 I HA -0.137 4.033 4.170 0.000 0.000 0.245 176 I C 1.965 177.996 176.117 -0.143 0.000 1.100 176 I CA 1.414 62.617 61.300 -0.162 0.000 1.374 176 I CB -0.488 37.436 38.000 -0.126 0.000 1.057 176 I HN 0.138 nan 8.210 nan 0.000 0.413 177 N N 0.239 118.905 118.700 -0.057 0.000 2.223 177 N HA -0.191 4.549 4.740 0.000 0.000 0.185 177 N C 1.795 177.258 175.510 -0.078 0.000 1.016 177 N CA 1.265 54.279 53.050 -0.059 0.000 0.863 177 N CB -0.167 38.281 38.487 -0.066 0.000 0.983 177 N HN 0.604 nan 8.380 nan 0.000 0.429 178 Q N 0.052 119.806 119.800 -0.077 0.000 2.084 178 Q HA -0.093 4.247 4.340 0.000 0.000 0.202 178 Q C 2.304 178.249 176.000 -0.090 0.000 0.978 178 Q CA 1.148 56.909 55.803 -0.071 0.000 0.844 178 Q CB -0.074 28.627 28.738 -0.060 0.000 0.898 178 Q HN 0.442 nan 8.270 nan 0.000 0.426 179 C N 0.118 119.343 119.300 -0.124 0.000 2.466 179 C HA -0.074 4.386 4.460 0.000 0.000 0.278 179 C C 2.538 177.433 174.990 -0.157 0.000 1.288 179 C CA 0.264 59.193 59.018 -0.149 0.000 1.722 179 C CB -0.771 26.850 27.740 -0.198 0.000 2.017 179 C HN 0.469 nan 8.230 nan 0.000 0.488 180 I N 0.944 121.408 120.570 -0.177 0.000 2.179 180 I HA -0.206 3.964 4.170 0.000 0.000 0.242 180 I C 2.544 178.597 176.117 -0.107 0.000 1.088 180 I CA 1.538 62.756 61.300 -0.137 0.000 1.357 180 I CB -0.486 37.449 38.000 -0.108 0.000 1.051 180 I HN 0.257 nan 8.210 nan 0.000 0.409 181 S N 0.650 116.297 115.700 -0.089 0.000 2.368 181 S HA -0.170 4.300 4.470 0.000 0.000 0.225 181 S C 2.257 176.801 174.600 -0.092 0.000 1.030 181 S CA 1.328 59.481 58.200 -0.078 0.000 0.999 181 S CB -0.380 62.792 63.200 -0.046 0.000 0.844 181 S HN 0.547 nan 8.310 nan 0.000 0.459 182 A N 1.678 124.447 122.820 -0.084 0.000 1.877 182 A HA 0.072 4.392 4.320 0.000 0.000 0.216 182 A C 2.378 179.909 177.584 -0.089 0.000 1.186 182 A CA 1.787 53.780 52.037 -0.074 0.000 0.620 182 A CB -1.185 17.774 19.000 -0.068 0.000 0.822 182 A HN 0.518 nan 8.150 nan 0.000 0.443 183 A N -0.324 122.429 122.820 -0.111 0.000 1.877 183 A HA -0.129 4.191 4.320 0.000 0.000 0.216 183 A C 2.472 179.974 177.584 -0.136 0.000 1.186 183 A CA 2.738 54.708 52.037 -0.111 0.000 0.620 183 A CB -1.410 17.515 19.000 -0.125 0.000 0.822 183 A HN 0.791 nan 8.150 nan 0.000 0.443 184 T N -3.378 111.035 114.554 -0.234 0.000 2.857 184 T HA -0.092 4.259 4.350 0.000 0.000 0.266 184 T C 2.076 176.349 174.700 -0.712 0.000 1.048 184 T CA 1.714 63.534 62.100 -0.465 0.000 1.139 184 T CB -0.570 68.007 68.868 -0.485 0.000 0.874 184 T HN 0.366 nan 8.240 nan 0.000 0.455 185 S N 0.159 115.622 115.700 -0.395 0.000 2.370 185 S HA -0.149 4.321 4.470 0.000 0.000 0.226 185 S C 2.302 176.871 174.600 -0.053 0.000 1.033 185 S CA 1.292 59.385 58.200 -0.178 0.000 1.011 185 S CB -1.161 62.023 63.200 -0.026 0.000 0.852 185 S HN 0.727 nan 8.310 nan 0.000 0.457 186 C N 0.993 120.286 119.300 -0.012 0.000 2.413 186 C HA -0.037 4.423 4.460 0.000 0.000 0.276 186 C C 2.533 177.632 174.990 0.183 0.000 1.236 186 C CA 1.082 60.178 59.018 0.131 0.000 1.735 186 C CB -1.563 26.282 27.740 0.174 0.000 2.031 186 C HN 0.709 nan 8.230 nan 0.000 0.474 187 L N 0.024 121.329 121.223 0.137 0.000 2.079 187 L HA -0.145 4.195 4.340 0.000 0.000 0.210 187 L C 2.277 179.122 176.870 -0.041 0.000 1.081 187 L CA 2.055 56.874 54.840 -0.035 0.000 0.752 187 L CB -1.133 40.931 42.059 0.010 0.000 0.896 187 L HN 0.348 nan 8.230 nan 0.000 0.433 188 Y N 0.228 120.519 120.300 -0.016 0.000 2.165 188 Y HA -0.098 4.452 4.550 0.000 0.000 0.286 188 Y C 2.591 178.455 175.900 -0.060 0.000 1.155 188 Y CA 0.809 58.895 58.100 -0.022 0.000 1.164 188 Y CB -1.634 36.859 38.460 0.055 0.000 0.978 188 Y HN 0.261 nan 8.280 nan 0.000 0.513 189 G N -0.729 108.144 108.800 0.122 0.000 2.421 189 G HA2 -0.228 3.732 3.960 0.000 0.000 0.216 189 G HA3 -0.228 3.732 3.960 0.000 0.000 0.216 189 G C 2.009 176.886 174.900 -0.038 0.000 1.171 189 G CA 1.211 46.337 45.100 0.044 0.000 0.775 189 G HN 0.354 nan 8.290 nan 0.000 0.543 190 V N 0.833 120.665 119.914 -0.138 0.000 2.490 190 V HA -0.137 3.983 4.120 0.000 0.000 0.250 190 V C 2.998 178.973 176.094 -0.198 0.000 1.061 190 V CA 2.851 65.004 62.300 -0.245 0.000 1.064 190 V CB -0.626 30.846 31.823 -0.586 0.000 0.670 190 V HN 0.418 nan 8.190 nan 0.000 0.461 191 T N -0.336 114.117 114.554 -0.169 0.000 2.777 191 T HA -0.192 4.158 4.350 0.000 0.000 0.266 191 T C 1.759 176.399 174.700 -0.100 0.000 1.040 191 T CA 1.776 63.798 62.100 -0.130 0.000 1.141 191 T CB -0.214 68.604 68.868 -0.084 0.000 0.868 191 T HN 0.703 nan 8.240 nan 0.000 0.444 192 E N 0.963 121.122 120.200 -0.069 0.000 2.051 192 E HA -0.145 4.205 4.350 0.000 0.000 0.192 192 E C 2.406 178.987 176.600 -0.033 0.000 0.991 192 E CA 1.065 57.433 56.400 -0.053 0.000 0.799 192 E CB -0.220 29.455 29.700 -0.041 0.000 0.748 192 E HN 0.461 nan 8.360 nan 0.000 0.449 193 A N 1.103 123.900 122.820 -0.039 0.000 1.940 193 A HA -0.142 4.178 4.320 0.000 0.000 0.219 193 A C 2.368 179.939 177.584 -0.023 0.000 1.176 193 A CA 1.908 53.929 52.037 -0.027 0.000 0.631 193 A CB -0.751 18.229 19.000 -0.034 0.000 0.814 193 A HN 0.429 nan 8.150 nan 0.000 0.446 194 A N -0.162 122.633 122.820 -0.042 0.000 1.898 194 A HA -0.038 4.282 4.320 0.000 0.000 0.216 194 A C 2.120 179.715 177.584 0.019 0.000 1.181 194 A CA 1.438 53.460 52.037 -0.026 0.000 0.620 194 A CB -0.568 18.396 19.000 -0.060 0.000 0.819 194 A HN 0.485 nan 8.150 nan 0.000 0.442 195 I N -0.231 120.349 120.570 0.017 0.000 2.179 195 I HA -0.273 3.897 4.170 0.000 0.000 0.242 195 I C 2.382 178.580 176.117 0.135 0.000 1.088 195 I CA 1.208 62.576 61.300 0.114 0.000 1.357 195 I CB -0.342 37.715 38.000 0.095 0.000 1.051 195 I HN 0.290 nan 8.210 nan 0.000 0.409 196 L N 0.392 121.655 121.223 0.067 0.000 2.046 196 L HA -0.217 4.123 4.340 0.000 0.000 0.208 196 L C 2.827 179.707 176.870 0.016 0.000 1.077 196 L CA 1.360 56.224 54.840 0.039 0.000 0.747 196 L CB -0.775 41.295 42.059 0.017 0.000 0.896 196 L HN 0.259 nan 8.230 nan 0.000 0.432 197 A N 0.032 122.862 122.820 0.017 0.000 1.933 197 A HA -0.123 4.197 4.320 0.000 0.000 0.218 197 A C 2.469 180.057 177.584 0.006 0.000 1.175 197 A CA 1.583 53.623 52.037 0.006 0.000 0.628 197 A CB -0.630 18.373 19.000 0.006 0.000 0.814 197 A HN 0.394 nan 8.150 nan 0.000 0.444 198 A N -1.828 121.021 122.820 0.049 0.000 2.121 198 A HA 0.351 4.671 4.320 0.000 0.000 0.218 198 A C 1.859 179.371 177.584 -0.121 0.000 1.154 198 A CA 1.494 53.576 52.037 0.076 0.000 0.679 198 A CB -0.893 18.279 19.000 0.287 0.000 0.795 198 A HN 1.959 nan 8.150 nan 0.000 0.458 199 G N -3.214 105.495 108.800 -0.151 0.000 2.130 199 G HA2 -0.217 3.743 3.960 0.000 0.000 0.216 199 G HA3 -0.217 3.743 3.960 0.000 0.000 0.216 199 G C -0.151 174.483 174.900 -0.445 0.000 0.999 199 G CA 0.292 45.207 45.100 -0.309 0.000 0.686 199 G HN 0.419 nan 8.290 nan 0.000 0.515 200 Y N -0.337 120.026 120.300 0.105 0.000 2.675 200 Y HA 0.773 5.323 4.550 0.000 0.000 0.328 200 Y C 0.581 176.550 175.900 0.115 0.000 1.092 200 Y CA -0.692 57.486 58.100 0.130 0.000 1.190 200 Y CB 1.550 40.146 38.460 0.227 0.000 1.350 200 Y HN 0.502 nan 8.280 nan 0.000 0.525 201 A N 1.371 124.366 122.820 0.293 0.000 2.258 201 A HA 0.495 4.815 4.320 0.000 0.000 0.316 201 A C -2.244 175.459 177.584 0.197 0.000 1.279 201 A CA -1.643 50.488 52.037 0.157 0.000 0.876 201 A CB 0.499 19.541 19.000 0.069 0.000 1.170 201 A HN 0.571 nan 8.150 nan 0.000 0.520 202 P HA -0.183 nan 4.420 nan 0.000 0.218 202 P C 1.383 178.705 177.300 0.037 0.000 1.146 202 P CA 2.010 65.167 63.100 0.096 0.000 0.813 202 P CB 0.347 32.041 31.700 -0.009 0.000 0.778 203 A N -1.380 121.441 122.820 0.002 0.000 2.169 203 A HA 0.035 4.355 4.320 0.000 0.000 0.212 203 A C 0.952 178.502 177.584 -0.057 0.000 1.153 203 A CA 0.576 52.589 52.037 -0.041 0.000 0.756 203 A CB -0.468 18.509 19.000 -0.039 0.000 0.813 203 A HN 0.020 nan 8.150 nan 0.000 0.471 204 I N 1.330 121.850 120.570 -0.083 0.000 2.313 204 I HA 0.346 4.516 4.170 0.000 0.000 0.286 204 I C 0.768 176.668 176.117 -0.362 0.000 1.091 204 I CA -0.223 60.941 61.300 -0.225 0.000 1.216 204 I CB -0.186 37.663 38.000 -0.251 0.000 1.434 204 I HN 0.112 nan 8.210 nan 0.000 0.487 205 G N 3.314 111.960 108.800 -0.257 0.000 2.613 205 G HA2 0.626 4.586 3.960 0.000 0.000 0.303 205 G HA3 0.626 4.586 3.960 0.000 0.000 0.303 205 G C -0.207 174.396 174.900 -0.495 0.000 1.312 205 G CA -0.160 44.878 45.100 -0.104 0.000 1.036 205 G HN 0.327 nan 8.290 nan 0.000 0.513 206 F N -2.051 117.963 119.950 0.106 0.000 2.347 206 F HA 0.191 4.718 4.527 0.000 0.000 0.266 206 F C 2.356 178.205 175.800 0.082 0.000 0.884 206 F CA 0.125 58.165 58.000 0.066 0.000 1.123 206 F CB -0.101 38.943 39.000 0.073 0.000 1.098 206 F HN 0.218 nan 8.300 nan 0.000 0.803 207 V N -0.551 119.551 119.914 0.313 0.000 2.331 207 V HA -0.104 4.016 4.120 0.000 0.000 0.242 207 V C 0.011 176.117 176.094 0.019 0.000 1.034 207 V CA 1.166 63.548 62.300 0.137 0.000 1.027 207 V CB -0.625 31.268 31.823 0.117 0.000 0.667 207 V HN 0.187 nan 8.190 nan 0.000 0.457 208 H N 0.685 119.863 119.070 0.180 0.000 2.580 208 H HA 0.534 5.090 4.556 0.000 0.000 0.322 208 H C 0.285 175.675 175.328 0.103 0.000 1.082 208 H CA 0.372 56.517 56.048 0.161 0.000 1.383 208 H CB 0.879 30.791 29.762 0.249 0.000 1.450 208 H HN 0.453 nan 8.280 nan 0.000 0.505 209 T N -0.467 114.184 114.554 0.162 0.000 2.900 209 T HA 0.512 4.862 4.350 0.000 0.000 0.303 209 T C 0.807 175.544 174.700 0.061 0.000 1.142 209 T CA -0.466 61.670 62.100 0.060 0.000 1.007 209 T CB 1.742 70.600 68.868 -0.017 0.000 1.156 209 T HN 0.867 nan 8.240 nan 0.000 0.490 210 G N 1.233 110.048 108.800 0.024 0.000 2.157 210 G HA2 -0.159 3.801 3.960 0.000 0.000 0.239 210 G HA3 -0.159 3.801 3.960 0.000 0.000 0.239 210 G C -0.189 174.736 174.900 0.041 0.000 0.982 210 G CA 0.266 45.383 45.100 0.027 0.000 0.650 210 G HN 0.906 nan 8.290 nan 0.000 0.527 211 K N -0.588 119.840 120.400 0.047 0.000 2.400 211 K HA 0.524 4.844 4.320 0.000 0.000 0.246 211 K C -2.100 174.486 176.600 -0.024 0.000 0.995 211 K CA -2.011 54.302 56.287 0.043 0.000 0.840 211 K CB 2.426 35.004 32.500 0.131 0.000 1.293 211 K HN -0.183 nan 8.250 nan 0.000 0.445 212 P HA -0.043 nan 4.420 nan 0.000 0.225 212 P C 0.315 177.527 177.300 -0.147 0.000 1.148 212 P CA 1.067 64.127 63.100 -0.067 0.000 0.779 212 P CB 0.279 31.953 31.700 -0.043 0.000 0.780 213 L N -2.008 119.037 121.223 -0.296 0.000 3.014 213 L HA 0.218 4.558 4.340 0.000 0.000 0.263 213 L C 1.589 177.927 176.870 -0.887 0.000 1.207 213 L CA 0.034 54.510 54.840 -0.607 0.000 1.017 213 L CB -0.115 41.445 42.059 -0.832 0.000 1.360 213 L HN -0.153 nan 8.230 nan 0.000 0.560 214 S N 0.673 116.133 115.700 -0.400 0.000 2.365 214 S HA -0.217 4.253 4.470 0.000 0.000 0.225 214 S C 1.715 176.300 174.600 -0.025 0.000 1.039 214 S CA 1.656 59.767 58.200 -0.147 0.000 1.033 214 S CB -0.236 63.004 63.200 0.066 0.000 0.887 214 S HN 0.464 nan 8.310 nan 0.000 0.447 215 F N 2.234 122.094 119.950 -0.151 0.000 2.234 215 F HA -0.030 4.497 4.527 0.000 0.000 0.299 215 F C 2.132 177.874 175.800 -0.096 0.000 1.087 215 F CA 0.242 58.225 58.000 -0.029 0.000 1.340 215 F CB -0.713 38.297 39.000 0.016 0.000 1.031 215 F HN -0.040 nan 8.300 nan 0.000 0.500 216 V N -0.397 119.359 119.914 -0.264 0.000 2.287 216 V HA -0.340 3.781 4.120 0.000 0.000 0.248 216 V C 2.275 178.188 176.094 -0.302 0.000 1.053 216 V CA 2.000 64.080 62.300 -0.366 0.000 1.027 216 V CB -1.064 30.487 31.823 -0.452 0.000 0.646 216 V HN 0.274 nan 8.190 nan 0.000 0.447 217 Y N 0.587 120.659 120.300 -0.380 0.000 2.181 217 Y HA -0.181 4.369 4.550 0.000 0.000 0.288 217 Y C 2.449 178.236 175.900 -0.188 0.000 1.146 217 Y CA 0.925 58.742 58.100 -0.472 0.000 1.164 217 Y CB -1.188 36.707 38.460 -0.941 0.000 0.982 217 Y HN 0.323 nan 8.280 nan 0.000 0.515 218 D N -0.116 120.361 120.400 0.129 0.000 2.092 218 D HA -0.158 4.482 4.640 0.000 0.000 0.193 218 D C 2.248 178.588 176.300 0.066 0.000 0.994 218 D CA 1.282 55.436 54.000 0.257 0.000 0.828 218 D CB -0.246 40.772 40.800 0.364 0.000 0.963 218 D HN 0.151 nan 8.370 nan 0.000 0.450 219 I N 0.944 121.439 120.570 -0.124 0.000 2.286 219 I HA -0.120 4.050 4.170 0.000 0.000 0.245 219 I C 2.448 178.523 176.117 -0.069 0.000 1.104 219 I CA 0.628 61.819 61.300 -0.181 0.000 1.397 219 I CB -1.340 36.427 38.000 -0.389 0.000 1.072 219 I HN -0.115 nan 8.210 nan 0.000 0.417 220 A N 0.743 123.559 122.820 -0.007 0.000 1.908 220 A HA -0.241 4.079 4.320 0.000 0.000 0.218 220 A C 1.951 179.582 177.584 0.079 0.000 1.181 220 A CA 2.116 54.200 52.037 0.078 0.000 0.627 220 A CB -0.669 18.510 19.000 0.298 0.000 0.818 220 A HN 0.352 nan 8.150 nan 0.000 0.445 221 D N -0.242 120.229 120.400 0.118 0.000 2.219 221 D HA -0.063 4.577 4.640 0.000 0.000 0.205 221 D C 1.723 178.048 176.300 0.041 0.000 0.970 221 D CA 0.741 54.816 54.000 0.126 0.000 0.851 221 D CB -0.303 40.624 40.800 0.211 0.000 0.943 221 D HN 0.562 nan 8.370 nan 0.000 0.488 222 I N 0.703 121.269 120.570 -0.007 0.000 2.286 222 I HA -0.208 3.962 4.170 0.000 0.000 0.248 222 I C 2.140 178.214 176.117 -0.071 0.000 1.115 222 I CA 1.026 62.280 61.300 -0.077 0.000 1.392 222 I CB -0.113 37.844 38.000 -0.071 0.000 1.065 222 I HN 0.075 nan 8.210 nan 0.000 0.418 223 I N -2.052 118.500 120.570 -0.031 0.000 4.227 223 I HA 0.081 4.251 4.170 0.000 0.000 0.334 223 I C 2.090 178.206 176.117 -0.001 0.000 1.341 223 I CA -0.107 61.183 61.300 -0.017 0.000 1.123 223 I CB -0.182 37.809 38.000 -0.015 0.000 1.097 223 I HN 0.032 nan 8.210 nan 0.000 0.399 224 K N 1.412 121.798 120.400 -0.024 0.000 2.209 224 K HA -0.056 4.264 4.320 0.000 0.000 0.204 224 K C 1.107 177.572 176.600 -0.225 0.000 1.048 224 K CA 1.512 57.725 56.287 -0.123 0.000 0.940 224 K CB -0.517 31.861 32.500 -0.203 0.000 0.729 224 K HN 0.327 nan 8.250 nan 0.000 0.451 225 F N 2.164 122.079 119.950 -0.059 0.000 2.797 225 F HA 0.050 4.578 4.527 0.001 0.000 0.302 225 F C 1.321 177.090 175.800 -0.053 0.000 1.130 225 F CA 0.270 58.226 58.000 -0.073 0.000 1.387 225 F CB 0.123 39.045 39.000 -0.130 0.000 1.107 225 F HN 0.030 nan 8.300 nan 0.000 0.577 226 D N -0.399 120.050 120.400 0.081 0.000 2.077 226 D HA -0.114 4.526 4.640 0.000 0.000 0.196 226 D C 2.263 178.590 176.300 0.045 0.000 0.986 226 D CA 2.369 56.400 54.000 0.053 0.000 0.829 226 D CB -0.424 40.395 40.800 0.032 0.000 0.983 226 D HN 0.320 nan 8.370 nan 0.000 0.453 227 T N -3.228 111.343 114.554 0.029 0.000 3.051 227 T HA 0.144 4.494 4.350 0.000 0.000 0.254 227 T C 1.911 176.598 174.700 -0.021 0.000 0.916 227 T CA -0.046 62.062 62.100 0.014 0.000 0.894 227 T CB -0.207 68.666 68.868 0.008 0.000 1.251 227 T HN -0.075 nan 8.240 nan 0.000 0.517 228 V N 2.091 121.986 119.914 -0.031 0.000 2.270 228 V HA -0.094 4.026 4.120 0.000 0.000 0.245 228 V C 2.798 178.834 176.094 -0.097 0.000 1.043 228 V CA 1.788 64.048 62.300 -0.067 0.000 1.014 228 V CB -0.602 31.218 31.823 -0.004 0.000 0.645 228 V HN 0.382 nan 8.190 nan 0.000 0.447 229 V N 0.245 120.071 119.914 -0.145 0.000 2.358 229 V HA -0.122 3.998 4.120 0.000 0.000 0.246 229 V C 0.027 176.167 176.094 0.078 0.000 1.047 229 V CA 2.254 64.495 62.300 -0.098 0.000 1.035 229 V CB -1.801 29.794 31.823 -0.381 0.000 0.658 229 V HN 0.500 nan 8.190 nan 0.000 0.452 230 P HA -0.186 nan 4.420 nan 0.000 0.216 230 P C 1.638 178.878 177.300 -0.100 0.000 1.150 230 P CA 1.374 64.492 63.100 0.029 0.000 0.843 230 P CB 0.004 31.769 31.700 0.108 0.000 0.787 231 K N 0.280 120.638 120.400 -0.069 0.000 2.097 231 K HA -0.069 4.251 4.320 0.000 0.000 0.206 231 K C 1.910 178.421 176.600 -0.147 0.000 1.049 231 K CA 1.617 57.840 56.287 -0.107 0.000 0.933 231 K CB -1.234 31.203 32.500 -0.104 0.000 0.717 231 K HN -0.058 nan 8.250 nan 0.000 0.442 232 A N -0.282 122.458 122.820 -0.132 0.000 1.908 232 A HA -0.108 4.212 4.320 0.000 0.000 0.218 232 A C 2.119 179.529 177.584 -0.291 0.000 1.181 232 A CA 1.560 53.482 52.037 -0.192 0.000 0.627 232 A CB -0.867 18.017 19.000 -0.194 0.000 0.818 232 A HN 0.364 nan 8.150 nan 0.000 0.445 233 F N -0.315 119.411 119.950 -0.373 0.000 2.146 233 F HA -0.089 4.438 4.527 0.000 0.000 0.298 233 F C 2.371 177.810 175.800 -0.602 0.000 1.096 233 F CA 1.624 59.321 58.000 -0.506 0.000 1.275 233 F CB -0.209 38.380 39.000 -0.686 0.000 1.008 233 F HN 0.380 nan 8.300 nan 0.000 0.480 234 E N 0.817 120.665 120.200 -0.585 0.000 2.058 234 E HA -0.239 4.111 4.350 0.000 0.000 0.194 234 E C 2.184 178.731 176.600 -0.088 0.000 0.997 234 E CA 1.749 57.998 56.400 -0.251 0.000 0.801 234 E CB -0.257 29.390 29.700 -0.090 0.000 0.746 234 E HN 0.433 nan 8.360 nan 0.000 0.450 235 I N 0.631 121.129 120.570 -0.121 0.000 2.286 235 I HA -0.179 3.991 4.170 0.000 0.000 0.245 235 I C 2.563 178.631 176.117 -0.083 0.000 1.104 235 I CA 0.774 62.023 61.300 -0.085 0.000 1.397 235 I CB -0.272 37.671 38.000 -0.096 0.000 1.072 235 I HN 0.173 nan 8.210 nan 0.000 0.417 236 A N 0.923 123.666 122.820 -0.129 0.000 1.940 236 A HA -0.277 4.043 4.320 0.000 0.000 0.219 236 A C 2.304 179.863 177.584 -0.041 0.000 1.176 236 A CA 1.923 53.892 52.037 -0.112 0.000 0.631 236 A CB -0.556 18.323 19.000 -0.202 0.000 0.814 236 A HN 0.291 nan 8.150 nan 0.000 0.446 237 R N 0.430 120.927 120.500 -0.006 0.000 2.159 237 R HA -0.069 4.271 4.340 0.000 0.000 0.237 237 R C 1.840 178.164 176.300 0.040 0.000 1.131 237 R CA 1.628 57.763 56.100 0.058 0.000 0.982 237 R CB -0.601 29.781 30.300 0.136 0.000 0.868 237 R HN 0.581 nan 8.270 nan 0.000 0.453 238 R N 0.386 120.896 120.500 0.017 0.000 2.339 238 R HA 0.030 4.370 4.340 0.000 0.000 0.199 238 R C 0.085 176.387 176.300 0.003 0.000 1.018 238 R CA 0.542 56.649 56.100 0.011 0.000 1.036 238 R CB -0.662 29.638 30.300 -0.000 0.000 0.899 238 R HN 0.399 nan 8.270 nan 0.000 0.473 239 N N 1.642 120.341 118.700 -0.002 0.000 2.652 239 N HA -0.103 4.637 4.740 0.000 0.000 0.281 239 N C -2.339 173.163 175.510 -0.014 0.000 1.084 239 N CA -0.498 52.548 53.050 -0.008 0.000 0.775 239 N CB 0.232 38.719 38.487 0.000 0.000 0.923 239 N HN 0.118 nan 8.380 nan 0.000 0.558 240 P HA 0.129 nan 4.420 nan 0.000 0.276 240 P C 0.942 178.228 177.300 -0.023 0.000 1.230 240 P CA -0.087 62.999 63.100 -0.025 0.000 0.776 240 P CB 0.988 32.666 31.700 -0.036 0.000 0.888 241 G N 2.546 111.334 108.800 -0.019 0.000 2.484 241 G HA2 -0.127 3.833 3.960 0.000 0.000 0.218 241 G HA3 -0.127 3.833 3.960 0.000 0.000 0.218 241 G C 0.386 175.274 174.900 -0.021 0.000 1.130 241 G CA 0.210 45.300 45.100 -0.018 0.000 0.784 241 G HN 0.620 nan 8.290 nan 0.000 0.543 242 E N 0.558 120.744 120.200 -0.024 0.000 3.167 242 E HA 0.153 4.503 4.350 0.000 0.000 0.212 242 E C -1.774 174.806 176.600 -0.034 0.000 1.143 242 E CA -1.718 54.667 56.400 -0.026 0.000 1.002 242 E CB 1.838 31.525 29.700 -0.022 0.000 1.315 242 E HN 0.173 nan 8.360 nan 0.000 0.422 243 P HA -0.204 nan 4.420 nan 0.000 0.216 243 P C 1.033 178.300 177.300 -0.054 0.000 1.153 243 P CA 1.226 64.295 63.100 -0.052 0.000 0.848 243 P CB 0.402 32.066 31.700 -0.059 0.000 0.787 244 D N -0.286 120.088 120.400 -0.045 0.000 2.104 244 D HA -0.197 4.443 4.640 0.000 0.000 0.194 244 D C 2.326 178.603 176.300 -0.039 0.000 0.994 244 D CA 1.074 55.050 54.000 -0.041 0.000 0.830 244 D CB -0.336 40.446 40.800 -0.029 0.000 0.959 244 D HN -0.090 nan 8.370 nan 0.000 0.452 245 R N 0.205 120.685 120.500 -0.033 0.000 2.073 245 R HA -0.138 4.202 4.340 0.000 0.000 0.234 245 R C 2.176 178.453 176.300 -0.038 0.000 1.134 245 R CA 1.581 57.664 56.100 -0.030 0.000 0.952 245 R CB -0.128 30.158 30.300 -0.023 0.000 0.850 245 R HN 0.310 nan 8.270 nan 0.000 0.433 246 E N -0.248 119.926 120.200 -0.043 0.000 2.072 246 E HA -0.146 4.204 4.350 0.000 0.000 0.191 246 E C 2.040 178.601 176.600 -0.066 0.000 0.985 246 E CA 1.440 57.810 56.400 -0.049 0.000 0.801 246 E CB 0.065 29.737 29.700 -0.047 0.000 0.750 246 E HN 0.192 nan 8.360 nan 0.000 0.452 247 V N 1.361 121.230 119.914 -0.074 0.000 2.358 247 V HA -0.241 3.880 4.120 0.000 0.000 0.246 247 V C 2.275 178.310 176.094 -0.099 0.000 1.047 247 V CA 1.670 63.913 62.300 -0.094 0.000 1.035 247 V CB -0.439 31.324 31.823 -0.099 0.000 0.658 247 V HN 0.194 nan 8.190 nan 0.000 0.452 248 R N -0.576 119.880 120.500 -0.073 0.000 2.092 248 R HA -0.134 4.207 4.340 0.000 0.000 0.231 248 R C 2.249 178.504 176.300 -0.076 0.000 1.119 248 R CA 1.401 57.463 56.100 -0.063 0.000 0.970 248 R CB -0.588 29.695 30.300 -0.029 0.000 0.864 248 R HN 0.370 nan 8.270 nan 0.000 0.440 249 L N 1.017 122.200 121.223 -0.066 0.000 1.990 249 L HA -0.191 4.149 4.340 0.000 0.000 0.213 249 L C 2.322 179.133 176.870 -0.099 0.000 1.072 249 L CA 2.179 56.980 54.840 -0.065 0.000 0.755 249 L CB -0.669 41.360 42.059 -0.050 0.000 0.889 249 L HN 0.148 nan 8.230 nan 0.000 0.432 250 A N -1.602 121.150 122.820 -0.113 0.000 1.902 250 A HA -0.229 4.092 4.320 0.000 0.000 0.217 250 A C 2.350 179.792 177.584 -0.237 0.000 1.181 250 A CA 1.857 53.809 52.037 -0.141 0.000 0.623 250 A CB -1.442 17.486 19.000 -0.120 0.000 0.818 250 A HN 0.657 nan 8.150 nan 0.000 0.443 251 C N -1.112 118.005 119.300 -0.304 0.000 2.457 251 C HA 0.005 4.465 4.460 0.000 0.000 0.278 251 C C 2.796 177.308 174.990 -0.796 0.000 1.309 251 C CA 0.704 59.356 59.018 -0.609 0.000 1.735 251 C CB -1.251 26.193 27.740 -0.495 0.000 1.992 251 C HN 0.592 nan 8.230 nan 0.000 0.493 252 R N 0.920 121.220 120.500 -0.334 0.000 2.091 252 R HA -0.187 4.153 4.340 0.000 0.000 0.238 252 R C 1.759 177.973 176.300 -0.143 0.000 1.136 252 R CA 2.070 58.089 56.100 -0.135 0.000 0.959 252 R CB -0.513 29.774 30.300 -0.022 0.000 0.856 252 R HN 0.545 nan 8.270 nan 0.000 0.437 253 D N 0.513 120.814 120.400 -0.165 0.000 2.117 253 D HA -0.086 4.554 4.640 0.000 0.000 0.198 253 D C 1.807 178.029 176.300 -0.130 0.000 0.982 253 D CA 0.913 54.847 54.000 -0.109 0.000 0.828 253 D CB 0.040 40.785 40.800 -0.090 0.000 0.967 253 D HN 0.110 nan 8.370 nan 0.000 0.464 254 I N -0.143 120.274 120.570 -0.255 0.000 2.151 254 I HA -0.296 3.874 4.170 0.000 0.000 0.243 254 I C 1.794 177.873 176.117 -0.064 0.000 1.080 254 I CA 0.833 61.999 61.300 -0.223 0.000 1.339 254 I CB -0.331 37.452 38.000 -0.362 0.000 1.039 254 I HN 0.053 nan 8.210 nan 0.000 0.409 255 F N 0.551 120.491 119.950 -0.017 0.000 2.186 255 F HA -0.110 4.417 4.527 -0.000 0.000 0.299 255 F C 2.642 178.436 175.800 -0.009 0.000 1.090 255 F CA 1.077 59.069 58.000 -0.014 0.000 1.307 255 F CB -1.140 37.851 39.000 -0.015 0.000 1.019 255 F HN -0.007 nan 8.300 nan 0.000 0.489 256 R N 0.173 120.763 120.500 0.150 0.000 2.073 256 R HA -0.122 4.218 4.340 0.000 0.000 0.234 256 R C 2.240 178.574 176.300 0.055 0.000 1.134 256 R CA 1.829 57.978 56.100 0.083 0.000 0.952 256 R CB -0.384 29.942 30.300 0.044 0.000 0.850 256 R HN 0.149 nan 8.270 nan 0.000 0.433 257 S N -0.071 115.650 115.700 0.035 0.000 2.406 257 S HA -0.021 4.449 4.470 0.000 0.000 0.228 257 S C 1.716 176.336 174.600 0.033 0.000 1.020 257 S CA 1.286 59.499 58.200 0.022 0.000 0.965 257 S CB 0.184 63.385 63.200 0.002 0.000 0.798 257 S HN 0.336 nan 8.310 nan 0.000 0.488 258 S N 0.458 116.191 115.700 0.055 0.000 2.524 258 S HA 0.173 4.643 4.470 0.000 0.000 0.216 258 S C 0.236 174.871 174.600 0.059 0.000 0.987 258 S CA -0.111 58.124 58.200 0.059 0.000 0.909 258 S CB 0.032 63.281 63.200 0.083 0.000 0.781 258 S HN 0.473 nan 8.310 nan 0.000 0.521 259 K N 0.819 121.258 120.400 0.064 0.000 3.150 259 K HA -0.164 4.156 4.320 0.000 0.000 0.267 259 K C 0.465 177.092 176.600 0.043 0.000 1.028 259 K CA 0.700 57.016 56.287 0.049 0.000 0.753 259 K CB -2.478 30.040 32.500 0.030 0.000 1.288 259 K HN 0.256 nan 8.250 nan 0.000 0.473 260 T N 0.866 115.463 114.554 0.071 0.000 2.708 260 T HA -0.154 4.196 4.350 0.000 0.000 0.266 260 T C 1.758 176.430 174.700 -0.046 0.000 1.037 260 T CA 1.417 63.534 62.100 0.029 0.000 1.146 260 T CB 0.011 68.917 68.868 0.064 0.000 0.865 260 T HN 0.442 nan 8.240 nan 0.000 0.435 261 L N 0.605 121.792 121.223 -0.059 0.000 1.989 261 L HA -0.135 4.205 4.340 0.000 0.000 0.211 261 L C 2.799 179.649 176.870 -0.033 0.000 1.071 261 L CA 1.676 56.473 54.840 -0.071 0.000 0.749 261 L CB -0.587 41.439 42.059 -0.056 0.000 0.890 261 L HN 0.291 nan 8.230 nan 0.000 0.431 262 A N -0.251 122.563 122.820 -0.011 0.000 1.940 262 A HA -0.250 4.071 4.320 0.000 0.000 0.219 262 A C 2.226 179.810 177.584 -0.000 0.000 1.176 262 A CA 1.971 54.007 52.037 -0.001 0.000 0.631 262 A CB -0.422 18.582 19.000 0.007 0.000 0.814 262 A HN 0.478 nan 8.150 nan 0.000 0.446 263 K N -0.556 119.843 120.400 -0.002 0.000 2.217 263 K HA 0.125 4.445 4.320 0.000 0.000 0.202 263 K C 1.681 178.274 176.600 -0.011 0.000 1.051 263 K CA 0.734 57.020 56.287 -0.002 0.000 0.952 263 K CB -0.230 32.272 32.500 0.003 0.000 0.736 263 K HN 0.440 nan 8.250 nan 0.000 0.453 264 L N 0.813 122.020 121.223 -0.027 0.000 2.217 264 L HA -0.123 4.217 4.340 0.000 0.000 0.211 264 L C 2.128 178.988 176.870 -0.018 0.000 1.107 264 L CA 0.772 55.587 54.840 -0.041 0.000 0.783 264 L CB -0.244 41.769 42.059 -0.076 0.000 0.919 264 L HN 0.168 nan 8.230 nan 0.000 0.442 265 I N 0.387 120.958 120.570 0.002 0.000 2.142 265 I HA -0.204 3.966 4.170 0.000 0.000 0.240 265 I C -0.325 175.822 176.117 0.049 0.000 1.078 265 I CA 1.437 62.757 61.300 0.035 0.000 1.343 265 I CB -1.451 36.570 38.000 0.034 0.000 1.046 265 I HN 0.211 nan 8.210 nan 0.000 0.405 266 P HA -0.161 nan 4.420 nan 0.000 0.221 266 P C 1.990 179.307 177.300 0.028 0.000 1.150 266 P CA 1.353 64.476 63.100 0.037 0.000 0.800 266 P CB -0.015 31.700 31.700 0.025 0.000 0.787 267 L N -0.667 120.562 121.223 0.010 0.000 2.046 267 L HA -0.121 4.219 4.340 0.000 0.000 0.208 267 L C 2.504 179.370 176.870 -0.008 0.000 1.077 267 L CA 1.468 56.303 54.840 -0.007 0.000 0.747 267 L CB -0.659 41.384 42.059 -0.026 0.000 0.896 267 L HN -0.217 nan 8.230 nan 0.000 0.432 268 I N -0.062 120.508 120.570 -0.001 0.000 2.208 268 I HA -0.321 3.849 4.170 0.000 0.000 0.245 268 I C 2.380 178.527 176.117 0.051 0.000 1.097 268 I CA 1.645 62.955 61.300 0.016 0.000 1.363 268 I CB -0.339 37.691 38.000 0.050 0.000 1.051 268 I HN 0.320 nan 8.210 nan 0.000 0.413 269 E N 0.522 120.777 120.200 0.091 0.000 2.110 269 E HA -0.224 4.126 4.350 0.000 0.000 0.193 269 E C 1.683 178.324 176.600 0.067 0.000 0.988 269 E CA 1.305 57.775 56.400 0.117 0.000 0.804 269 E CB -0.088 29.700 29.700 0.145 0.000 0.745 269 E HN 0.451 nan 8.360 nan 0.000 0.458 270 D N 0.186 120.609 120.400 0.038 0.000 2.144 270 D HA -0.107 4.534 4.640 0.000 0.000 0.200 270 D C 2.037 178.331 176.300 -0.010 0.000 0.978 270 D CA 0.593 54.604 54.000 0.020 0.000 0.833 270 D CB -0.190 40.617 40.800 0.012 0.000 0.961 270 D HN -0.011 nan 8.370 nan 0.000 0.470 271 V N 1.002 120.897 119.914 -0.032 0.000 2.287 271 V HA -0.222 3.898 4.120 0.000 0.000 0.248 271 V C 2.568 178.564 176.094 -0.163 0.000 1.053 271 V CA 1.244 63.493 62.300 -0.086 0.000 1.027 271 V CB -0.435 31.344 31.823 -0.074 0.000 0.646 271 V HN 0.227 nan 8.190 nan 0.000 0.447 272 L N -0.016 121.113 121.223 -0.156 0.000 2.141 272 L HA -0.106 4.235 4.340 0.000 0.000 0.209 272 L C 2.655 179.469 176.870 -0.094 0.000 1.094 272 L CA 1.317 56.010 54.840 -0.246 0.000 0.763 272 L CB -0.805 41.093 42.059 -0.269 0.000 0.908 272 L HN 0.365 nan 8.230 nan 0.000 0.437 273 A N 0.267 123.108 122.820 0.035 0.000 2.070 273 A HA -0.106 4.214 4.320 0.000 0.000 0.220 273 A C 2.471 180.071 177.584 0.027 0.000 1.159 273 A CA 1.431 53.521 52.037 0.090 0.000 0.656 273 A CB -0.495 18.550 19.000 0.077 0.000 0.800 273 A HN 0.393 nan 8.150 nan 0.000 0.453 274 A N -0.474 122.328 122.820 -0.029 0.000 2.121 274 A HA 0.190 4.510 4.320 0.000 0.000 0.218 274 A C 2.157 179.718 177.584 -0.038 0.000 1.154 274 A CA 1.378 53.395 52.037 -0.033 0.000 0.679 274 A CB -1.045 17.926 19.000 -0.049 0.000 0.795 274 A HN 0.714 nan 8.150 nan 0.000 0.458 275 G N -0.816 107.947 108.800 -0.062 0.000 2.535 275 G HA2 0.013 3.973 3.960 0.000 0.000 0.218 275 G HA3 0.013 3.973 3.960 0.000 0.000 0.218 275 G C 0.496 175.398 174.900 0.004 0.000 1.122 275 G CA 0.695 45.769 45.100 -0.044 0.000 0.769 275 G HN 0.682 nan 8.290 nan 0.000 0.549 276 E N -1.334 118.883 120.200 0.028 0.000 2.868 276 E HA -0.158 4.192 4.350 0.000 0.000 0.278 276 E C -0.353 176.287 176.600 0.066 0.000 1.009 276 E CA 0.255 56.681 56.400 0.043 0.000 0.856 276 E CB -1.297 28.418 29.700 0.025 0.000 1.428 276 E HN 0.315 nan 8.360 nan 0.000 0.423 277 I N 1.066 121.703 120.570 0.112 0.000 2.392 277 I HA 0.173 4.343 4.170 0.000 0.000 0.295 277 I C 1.412 177.652 176.117 0.205 0.000 0.985 277 I CA 0.087 61.485 61.300 0.164 0.000 1.221 277 I CB 0.716 38.846 38.000 0.217 0.000 1.366 277 I HN 0.180 nan 8.210 nan 0.000 0.467 278 Q N 7.559 127.429 119.800 0.116 0.000 2.247 278 Q HA 0.228 4.568 4.340 0.000 0.000 0.288 278 Q C -2.470 173.502 176.000 -0.046 0.000 1.079 278 Q CA -0.974 54.855 55.803 0.043 0.000 0.932 278 Q CB -1.198 27.548 28.738 0.014 0.000 1.133 278 Q HN 0.420 nan 8.270 nan 0.000 0.377 279 P HA 0.225 nan 4.420 nan 0.000 0.272 279 P C -2.258 174.799 177.300 -0.406 0.000 1.223 279 P CA -0.931 61.889 63.100 -0.465 0.000 0.784 279 P CB 0.243 31.833 31.700 -0.183 0.000 0.923 280 P HA 0.088 nan 4.420 nan 0.000 0.272 280 P C -1.645 175.567 177.300 -0.147 0.000 1.240 280 P CA -0.340 62.607 63.100 -0.256 0.000 0.791 280 P CB 0.775 32.343 31.700 -0.220 0.000 0.978 281 A N 0.000 122.764 122.820 -0.093 0.000 2.254 281 A HA 0.000 4.320 4.320 0.000 0.000 0.244 281 A CA 0.000 51.991 52.037 -0.076 0.000 0.836 281 A CB 0.000 18.970 19.000 -0.051 0.000 0.831 281 A HN 0.000 nan 8.150 nan 0.000 0.486