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 2zvz_1_A DATA FIRST_RESID 102 DATA SEQUENCE PNIDELKKRM EQSRLNKLRG DLDQLIESDP KLRALRPHLK IDLVQEGLRI DATA SEQUENCE QIIDSQNRPM FKTGSAEVEP YMRDILRAIA PVLNGIPNRI SLAGHTDDFP DATA SEQUENCE YANGEKGYSN WELSADRANA SRRELVAGGL DNGKVLRVVG MAATMRLSXX DATA SEQUENCE XXXDAINRRI SLLVLNKQAE QAILH 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 102 P HA 0.000 nan 4.420 nan 0.000 0.216 102 P C 0.000 177.300 177.300 -0.001 0.000 1.155 102 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 102 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 103 N N -1.692 117.007 118.700 -0.001 0.000 4.621 103 N HA 0.109 4.849 4.740 0.001 0.000 0.212 103 N C -1.439 174.070 175.510 -0.001 0.000 1.233 103 N CA 0.100 53.149 53.050 -0.001 0.000 0.792 103 N CB 0.142 38.628 38.487 -0.001 0.000 1.524 103 N HN 0.423 nan 8.380 nan 0.000 0.468 104 I N 0.410 120.979 120.570 -0.002 0.000 4.442 104 I HA 0.135 4.305 4.170 0.001 0.000 0.331 104 I C 0.923 177.039 176.117 -0.002 0.000 1.364 104 I CA 0.009 61.308 61.300 -0.002 0.000 1.207 104 I CB 0.314 38.313 38.000 -0.002 0.000 1.298 104 I HN 0.506 nan 8.210 nan 0.000 0.463 105 D N 0.720 121.118 120.400 -0.003 0.000 2.388 105 D HA -0.101 4.540 4.640 0.001 0.000 0.208 105 D C 1.283 177.581 176.300 -0.003 0.000 1.035 105 D CA 0.685 54.683 54.000 -0.004 0.000 0.875 105 D CB 0.721 41.519 40.800 -0.004 0.000 0.984 105 D HN 0.186 nan 8.370 nan 0.000 0.508 106 E N -0.132 120.067 120.200 -0.002 0.000 2.501 106 E HA 0.121 4.471 4.350 0.001 0.000 0.201 106 E C 1.399 177.998 176.600 -0.001 0.000 1.016 106 E CA -0.073 56.326 56.400 -0.001 0.000 0.920 106 E CB 0.361 30.060 29.700 -0.001 0.000 1.023 106 E HN 0.248 nan 8.360 nan 0.000 0.474 107 L N -0.593 120.629 121.223 -0.001 0.000 2.500 107 L HA 0.328 4.669 4.340 0.001 0.000 0.219 107 L C 1.353 178.223 176.870 -0.000 0.000 1.057 107 L CA 0.854 55.693 54.840 -0.000 0.000 0.854 107 L CB 0.286 42.345 42.059 -0.000 0.000 1.078 107 L HN -0.152 nan 8.230 nan 0.000 0.480 108 K N -0.246 120.154 120.400 -0.001 0.000 2.365 108 K HA -0.052 4.268 4.320 0.001 0.000 0.197 108 K C 1.669 178.269 176.600 -0.000 0.000 1.042 108 K CA 0.673 56.959 56.287 -0.001 0.000 0.987 108 K CB 0.166 32.665 32.500 -0.001 0.000 0.779 108 K HN 0.065 nan 8.250 nan 0.000 0.484 109 K N 0.715 121.115 120.400 -0.001 0.000 2.487 109 K HA 0.016 4.336 4.320 0.001 0.000 0.192 109 K C 1.655 178.255 176.600 0.001 0.000 1.027 109 K CA 0.591 56.878 56.287 -0.000 0.000 1.054 109 K CB 0.299 32.799 32.500 -0.001 0.000 0.824 109 K HN -0.093 nan 8.250 nan 0.000 0.510 110 R N -1.089 119.411 120.500 0.001 0.000 2.453 110 R HA 0.260 4.601 4.340 0.001 0.000 0.233 110 R C 1.487 177.788 176.300 0.001 0.000 0.895 110 R CA 0.073 56.173 56.100 0.001 0.000 1.028 110 R CB 0.198 30.499 30.300 0.001 0.000 1.255 110 R HN 0.151 nan 8.270 nan 0.000 0.571 111 M N 0.312 119.913 119.600 0.001 0.000 2.319 111 M HA -0.048 4.433 4.480 0.001 0.000 0.265 111 M C 1.830 178.131 176.300 0.002 0.000 1.068 111 M CA 1.444 56.745 55.300 0.002 0.000 1.118 111 M CB 0.165 32.766 32.600 0.001 0.000 1.395 111 M HN 0.184 nan 8.290 nan 0.000 0.435 112 E N 0.272 120.473 120.200 0.002 0.000 2.033 112 E HA -0.243 4.108 4.350 0.001 0.000 0.189 112 E C 1.938 178.540 176.600 0.004 0.000 0.979 112 E CA 1.017 57.419 56.400 0.003 0.000 0.802 112 E CB 0.002 29.704 29.700 0.003 0.000 0.763 112 E HN 0.527 nan 8.360 nan 0.000 0.449 113 Q N 0.206 120.008 119.800 0.003 0.000 2.197 113 Q HA -0.148 4.193 4.340 0.001 0.000 0.207 113 Q C 1.828 177.830 176.000 0.004 0.000 0.984 113 Q CA 2.016 57.822 55.803 0.004 0.000 0.869 113 Q CB -0.055 28.685 28.738 0.003 0.000 0.906 113 Q HN 0.031 nan 8.270 nan 0.000 0.426 114 S N -0.530 115.172 115.700 0.003 0.000 2.470 114 S HA 0.033 4.504 4.470 0.001 0.000 0.225 114 S C 1.607 176.209 174.600 0.004 0.000 1.006 114 S CA 0.602 58.804 58.200 0.003 0.000 0.934 114 S CB -0.026 63.175 63.200 0.002 0.000 0.778 114 S HN 0.341 nan 8.310 nan 0.000 0.517 115 R N 1.417 121.920 120.500 0.004 0.000 2.062 115 R HA 0.189 4.529 4.340 0.001 0.000 0.229 115 R C 1.900 178.204 176.300 0.006 0.000 1.128 115 R CA 1.082 57.185 56.100 0.005 0.000 0.960 115 R CB -0.404 29.899 30.300 0.005 0.000 0.855 115 R HN 0.309 nan 8.270 nan 0.000 0.432 116 L N 0.749 121.976 121.223 0.006 0.000 2.275 116 L HA -0.114 4.226 4.340 0.001 0.000 0.215 116 L C 1.875 178.749 176.870 0.007 0.000 1.119 116 L CA 0.832 55.676 54.840 0.007 0.000 0.790 116 L CB -0.417 41.647 42.059 0.008 0.000 0.919 116 L HN 0.319 nan 8.230 nan 0.000 0.443 117 N N 0.086 118.790 118.700 0.005 0.000 2.300 117 N HA -0.143 4.597 4.740 0.001 0.000 0.179 117 N C 1.805 177.317 175.510 0.005 0.000 1.016 117 N CA 0.778 53.831 53.050 0.005 0.000 0.876 117 N CB 0.185 38.674 38.487 0.004 0.000 0.979 117 N HN 0.316 nan 8.380 nan 0.000 0.432 118 K N 0.773 121.176 120.400 0.005 0.000 2.155 118 K HA -0.072 4.248 4.320 0.001 0.000 0.203 118 K C 1.955 178.559 176.600 0.006 0.000 1.052 118 K CA 0.388 56.678 56.287 0.005 0.000 0.948 118 K CB 0.028 32.531 32.500 0.004 0.000 0.728 118 K HN -0.006 nan 8.250 nan 0.000 0.448 119 L N 1.863 123.090 121.223 0.007 0.000 1.994 119 L HA -0.165 4.175 4.340 0.001 0.000 0.208 119 L C 2.475 179.350 176.870 0.008 0.000 1.071 119 L CA 1.860 56.705 54.840 0.008 0.000 0.745 119 L CB -0.713 41.352 42.059 0.009 0.000 0.892 119 L HN 0.129 nan 8.230 nan 0.000 0.431 120 R N -0.455 120.050 120.500 0.008 0.000 2.105 120 R HA -0.090 4.251 4.340 0.001 0.000 0.239 120 R C 2.102 178.405 176.300 0.006 0.000 1.135 120 R CA 1.788 57.892 56.100 0.008 0.000 0.967 120 R CB -1.227 29.077 30.300 0.007 0.000 0.861 120 R HN 0.427 nan 8.270 nan 0.000 0.442 121 G N -0.219 108.584 108.800 0.005 0.000 2.421 121 G HA2 -0.178 3.782 3.960 0.001 0.000 0.217 121 G HA3 -0.178 3.782 3.960 0.001 0.000 0.217 121 G C 0.901 175.803 174.900 0.005 0.000 1.143 121 G CA 0.750 45.852 45.100 0.004 0.000 0.784 121 G HN 0.336 nan 8.290 nan 0.000 0.541 122 D N 0.290 120.693 120.400 0.005 0.000 2.194 122 D HA 0.034 4.674 4.640 0.001 0.000 0.204 122 D C 2.627 178.931 176.300 0.007 0.000 0.964 122 D CA 0.159 54.163 54.000 0.006 0.000 0.846 122 D CB 0.085 40.889 40.800 0.006 0.000 0.962 122 D HN 0.262 nan 8.370 nan 0.000 0.490 123 L N 0.941 122.169 121.223 0.008 0.000 2.093 123 L HA -0.139 4.202 4.340 0.001 0.000 0.208 123 L C 1.804 178.680 176.870 0.009 0.000 1.085 123 L CA 0.981 55.827 54.840 0.010 0.000 0.755 123 L CB -0.182 41.885 42.059 0.012 0.000 0.904 123 L HN -0.087 nan 8.230 nan 0.000 0.435 124 D N -0.656 119.748 120.400 0.007 0.000 2.269 124 D HA -0.160 4.480 4.640 0.001 0.000 0.208 124 D C 2.210 178.513 176.300 0.005 0.000 0.963 124 D CA 0.751 54.754 54.000 0.006 0.000 0.864 124 D CB 0.052 40.854 40.800 0.004 0.000 0.936 124 D HN 0.369 nan 8.370 nan 0.000 0.505 125 Q N 0.160 119.963 119.800 0.005 0.000 2.137 125 Q HA -0.058 4.283 4.340 0.001 0.000 0.198 125 Q C 2.271 178.274 176.000 0.005 0.000 0.960 125 Q CA 0.295 56.100 55.803 0.004 0.000 0.847 125 Q CB -0.056 28.684 28.738 0.004 0.000 0.915 125 Q HN 0.240 nan 8.270 nan 0.000 0.448 126 L N 0.771 121.997 121.223 0.006 0.000 1.994 126 L HA -0.173 4.168 4.340 0.001 0.000 0.208 126 L C 2.153 179.027 176.870 0.007 0.000 1.071 126 L CA 1.462 56.306 54.840 0.007 0.000 0.745 126 L CB -0.510 41.554 42.059 0.008 0.000 0.892 126 L HN 0.137 nan 8.230 nan 0.000 0.431 127 I N -0.458 120.117 120.570 0.008 0.000 2.058 127 I HA -0.328 3.843 4.170 0.001 0.000 0.235 127 I C 2.540 178.660 176.117 0.006 0.000 1.053 127 I CA 1.776 63.081 61.300 0.009 0.000 1.313 127 I CB -0.555 37.452 38.000 0.011 0.000 1.039 127 I HN 0.380 nan 8.210 nan 0.000 0.396 128 E N 1.558 121.760 120.200 0.004 0.000 2.085 128 E HA -0.245 4.106 4.350 0.001 0.000 0.194 128 E C 2.039 178.639 176.600 0.001 0.000 0.994 128 E CA 2.367 58.768 56.400 0.001 0.000 0.801 128 E CB -0.365 29.335 29.700 0.000 0.000 0.743 128 E HN 0.519 nan 8.360 nan 0.000 0.453 129 S N -0.857 114.844 115.700 0.002 0.000 2.470 129 S HA -0.044 4.426 4.470 0.001 0.000 0.225 129 S C 0.583 175.184 174.600 0.002 0.000 1.006 129 S CA 0.374 58.575 58.200 0.002 0.000 0.934 129 S CB -0.177 63.024 63.200 0.002 0.000 0.778 129 S HN 0.306 nan 8.310 nan 0.000 0.517 130 D N 2.187 122.588 120.400 0.003 0.000 2.198 130 D HA 0.401 5.042 4.640 0.001 0.000 0.245 130 D C -2.254 174.048 176.300 0.003 0.000 1.079 130 D CA -2.499 51.503 54.000 0.004 0.000 0.854 130 D CB 1.996 42.799 40.800 0.005 0.000 1.148 130 D HN 0.001 nan 8.370 nan 0.000 0.456 131 P HA 0.108 nan 4.420 nan 0.000 0.255 131 P C 0.797 178.098 177.300 0.002 0.000 1.248 131 P CA 0.193 63.294 63.100 0.001 0.000 0.807 131 P CB 0.474 32.173 31.700 -0.000 0.000 1.150 132 K N 0.229 120.632 120.400 0.006 0.000 2.296 132 K HA 0.106 4.426 4.320 0.001 0.000 0.200 132 K C 1.543 178.150 176.600 0.012 0.000 1.048 132 K CA 0.983 57.276 56.287 0.010 0.000 0.966 132 K CB -0.587 31.921 32.500 0.013 0.000 0.754 132 K HN 0.134 nan 8.250 nan 0.000 0.466 133 L N -1.292 119.937 121.223 0.011 0.000 2.672 133 L HA 0.296 4.637 4.340 0.001 0.000 0.236 133 L C 2.049 178.926 176.870 0.012 0.000 1.092 133 L CA -0.180 54.669 54.840 0.014 0.000 0.887 133 L CB -0.184 41.885 42.059 0.016 0.000 1.168 133 L HN -0.030 nan 8.230 nan 0.000 0.502 134 R N 1.893 122.396 120.500 0.006 0.000 2.285 134 R HA -0.022 4.318 4.340 0.001 0.000 0.213 134 R C 1.632 177.931 176.300 -0.001 0.000 1.068 134 R CA 1.152 57.253 56.100 0.002 0.000 1.004 134 R CB 0.121 30.421 30.300 -0.000 0.000 0.873 134 R HN 0.343 nan 8.270 nan 0.000 0.467 135 A N 0.094 122.912 122.820 -0.004 0.000 2.267 135 A HA 0.202 4.522 4.320 0.001 0.000 0.213 135 A C 1.587 179.171 177.584 -0.001 0.000 1.192 135 A CA -0.145 51.884 52.037 -0.013 0.000 0.851 135 A CB 0.293 19.278 19.000 -0.025 0.000 0.881 135 A HN 0.291 nan 8.150 nan 0.000 0.494 136 L N -0.369 120.865 121.223 0.018 0.000 2.607 136 L HA 0.091 4.432 4.340 0.001 0.000 0.228 136 L C 2.319 179.270 176.870 0.134 0.000 1.123 136 L CA 0.378 55.266 54.840 0.081 0.000 0.890 136 L CB -0.192 41.877 42.059 0.015 0.000 1.103 136 L HN 0.549 nan 8.230 nan 0.000 0.468 137 R N 1.549 122.080 120.500 0.051 0.000 2.170 137 R HA -0.135 4.205 4.340 0.001 0.000 0.242 137 R C -1.040 175.250 176.300 -0.018 0.000 1.145 137 R CA 1.057 57.170 56.100 0.022 0.000 0.984 137 R CB -1.292 29.008 30.300 -0.000 0.000 0.869 137 R HN 0.209 nan 8.270 nan 0.000 0.455 138 P HA 0.013 nan 4.420 nan 0.000 0.256 138 P C -0.367 176.697 177.300 -0.393 0.000 1.335 138 P CA 0.724 63.688 63.100 -0.226 0.000 0.808 138 P CB 0.093 31.622 31.700 -0.285 0.000 1.305 139 H N -2.123 116.930 119.070 -0.029 0.000 3.170 139 H HA 0.299 4.855 4.556 0.001 0.000 0.264 139 H C 0.298 175.624 175.328 -0.004 0.000 1.113 139 H CA -0.001 56.038 56.048 -0.016 0.000 1.194 139 H CB 0.989 30.740 29.762 -0.018 0.000 1.553 139 H HN 0.138 nan 8.280 nan 0.000 0.538 140 L N 1.720 122.988 121.223 0.075 0.000 2.325 140 L HA 0.401 4.741 4.340 0.001 0.000 0.281 140 L C -0.099 176.783 176.870 0.020 0.000 1.004 140 L CA -0.373 54.498 54.840 0.052 0.000 0.823 140 L CB 2.176 44.266 42.059 0.051 0.000 1.236 140 L HN -0.236 nan 8.230 nan 0.000 0.415 141 K N 5.175 125.586 120.400 0.017 0.000 2.463 141 K HA 0.593 4.913 4.320 0.001 0.000 0.255 141 K C -1.172 175.434 176.600 0.010 0.000 0.942 141 K CA -0.494 55.796 56.287 0.005 0.000 0.814 141 K CB 2.263 34.760 32.500 -0.005 0.000 1.122 141 K HN 0.523 nan 8.250 nan 0.000 0.425 142 I N 3.512 124.087 120.570 0.008 0.000 2.405 142 I HA 0.219 4.389 4.170 0.001 0.000 0.280 142 I C -0.689 175.431 176.117 0.006 0.000 1.027 142 I CA -0.859 60.447 61.300 0.010 0.000 1.161 142 I CB 1.019 39.026 38.000 0.011 0.000 1.300 142 I HN 0.593 nan 8.210 nan 0.000 0.463 143 D N 5.617 126.020 120.400 0.006 0.000 2.523 143 D HA 0.560 5.200 4.640 0.001 0.000 0.236 143 D C -0.744 175.560 176.300 0.006 0.000 1.094 143 D CA -0.711 53.291 54.000 0.004 0.000 0.942 143 D CB 1.713 42.513 40.800 0.000 0.000 1.447 143 D HN 0.276 nan 8.370 nan 0.000 0.479 144 L N 1.315 122.541 121.223 0.005 0.000 2.261 144 L HA 0.434 4.775 4.340 0.001 0.000 0.289 144 L C 0.533 177.407 176.870 0.006 0.000 1.059 144 L CA -0.660 54.184 54.840 0.006 0.000 0.816 144 L CB 0.895 42.957 42.059 0.005 0.000 1.191 144 L HN 0.475 nan 8.230 nan 0.000 0.431 145 V N 1.258 121.178 119.914 0.009 0.000 4.251 145 V HA 0.324 4.445 4.120 0.001 0.000 0.277 145 V C 0.693 176.794 176.094 0.010 0.000 1.292 145 V CA -0.333 61.973 62.300 0.010 0.000 0.841 145 V CB 0.990 32.821 31.823 0.013 0.000 1.273 145 V HN 0.824 nan 8.190 nan 0.000 0.441 146 Q N -0.987 118.820 119.800 0.012 0.000 2.349 146 Q HA 0.038 4.378 4.340 0.001 0.000 0.209 146 Q C 1.761 177.768 176.000 0.013 0.000 0.920 146 Q CA 0.825 56.634 55.803 0.011 0.000 0.901 146 Q CB 0.322 29.067 28.738 0.011 0.000 1.021 146 Q HN 0.890 nan 8.270 nan 0.000 0.519 147 E N 0.241 120.451 120.200 0.016 0.000 2.472 147 E HA 0.055 4.405 4.350 0.001 0.000 0.200 147 E C 0.567 177.177 176.600 0.016 0.000 1.046 147 E CA 0.823 57.233 56.400 0.018 0.000 0.871 147 E CB 0.359 30.073 29.700 0.023 0.000 0.806 147 E HN 0.563 nan 8.360 nan 0.000 0.533 148 G N -0.576 108.233 108.800 0.015 0.000 2.249 148 G HA2 -0.063 3.897 3.960 0.001 0.000 0.089 148 G HA3 -0.063 3.897 3.960 0.001 0.000 0.089 148 G C -1.690 173.219 174.900 0.015 0.000 1.206 148 G CA -0.527 44.581 45.100 0.014 0.000 1.190 148 G HN 0.066 nan 8.290 nan 0.000 0.454 149 L N 1.550 122.783 121.223 0.017 0.000 2.313 149 L HA 0.815 5.155 4.340 0.001 0.000 0.283 149 L C 0.397 177.280 176.870 0.021 0.000 1.013 149 L CA -0.721 54.129 54.840 0.017 0.000 0.816 149 L CB 1.563 43.631 42.059 0.016 0.000 1.236 149 L HN 0.648 nan 8.230 nan 0.000 0.419 150 R N 6.450 126.962 120.500 0.020 0.000 2.246 150 R HA 0.478 4.818 4.340 0.001 0.000 0.332 150 R C -1.387 174.928 176.300 0.024 0.000 0.974 150 R CA -0.488 55.627 56.100 0.025 0.000 0.837 150 R CB 0.454 30.767 30.300 0.022 0.000 1.145 150 R HN 0.729 nan 8.270 nan 0.000 0.467 151 I N 4.808 125.396 120.570 0.032 0.000 2.307 151 I HA 0.195 4.366 4.170 0.001 0.000 0.289 151 I C 0.123 176.265 176.117 0.041 0.000 1.021 151 I CA -0.372 60.948 61.300 0.033 0.000 1.224 151 I CB 1.649 39.670 38.000 0.035 0.000 1.376 151 I HN 0.406 nan 8.210 nan 0.000 0.470 152 Q N 6.562 126.383 119.800 0.035 0.000 2.271 152 Q HA 0.599 4.939 4.340 0.001 0.000 0.258 152 Q C -0.849 175.184 176.000 0.055 0.000 0.936 152 Q CA -0.579 55.248 55.803 0.041 0.000 0.909 152 Q CB 2.769 31.515 28.738 0.014 0.000 1.253 152 Q HN 0.584 nan 8.270 nan 0.000 0.440 153 I N 4.471 125.087 120.570 0.077 0.000 2.405 153 I HA 0.373 4.543 4.170 0.001 0.000 0.280 153 I C -0.568 175.619 176.117 0.116 0.000 1.027 153 I CA -0.328 61.029 61.300 0.095 0.000 1.161 153 I CB 0.796 38.847 38.000 0.084 0.000 1.300 153 I HN 0.402 nan 8.210 nan 0.000 0.463 154 I N 4.168 124.819 120.570 0.135 0.000 2.525 154 I HA 0.351 4.522 4.170 0.001 0.000 0.301 154 I C -0.139 176.136 176.117 0.263 0.000 0.992 154 I CA -0.809 60.576 61.300 0.140 0.000 1.162 154 I CB 1.413 39.454 38.000 0.067 0.000 1.332 154 I HN 0.382 nan 8.210 nan 0.000 0.458 155 D N 2.722 123.242 120.400 0.199 0.000 2.344 155 D HA 0.342 4.982 4.640 0.001 0.000 0.244 155 D C -0.215 176.206 176.300 0.201 0.000 1.134 155 D CA 0.237 54.370 54.000 0.223 0.000 0.930 155 D CB 1.175 42.056 40.800 0.135 0.000 1.175 155 D HN 0.597 nan 8.370 nan 0.000 0.437 156 S N 0.528 116.372 115.700 0.240 0.000 2.638 156 S HA 0.237 4.707 4.470 0.001 0.000 0.302 156 S C 0.757 175.410 174.600 0.089 0.000 1.096 156 S CA -0.776 57.490 58.200 0.110 0.000 0.953 156 S CB 2.238 65.500 63.200 0.103 0.000 1.107 156 S HN 0.247 nan 8.310 nan 0.000 0.503 157 Q N 1.067 120.891 119.800 0.041 0.000 2.096 157 Q HA -0.133 4.207 4.340 0.001 0.000 0.204 157 Q C 1.370 177.397 176.000 0.043 0.000 0.982 157 Q CA 1.865 57.689 55.803 0.034 0.000 0.850 157 Q CB -0.642 28.106 28.738 0.016 0.000 0.901 157 Q HN 0.735 nan 8.270 nan 0.000 0.422 158 N N 0.329 119.055 118.700 0.043 0.000 2.062 158 N HA -0.084 4.656 4.740 0.001 0.000 0.191 158 N C 0.216 175.761 175.510 0.058 0.000 1.042 158 N CA 1.099 54.173 53.050 0.040 0.000 0.845 158 N CB 0.015 38.516 38.487 0.025 0.000 1.024 158 N HN 0.125 nan 8.380 nan 0.000 0.424 159 R N 1.110 121.662 120.500 0.086 0.000 2.320 159 R HA 0.376 4.716 4.340 0.001 0.000 0.319 159 R C -2.461 173.906 176.300 0.112 0.000 0.969 159 R CA -1.451 54.692 56.100 0.071 0.000 0.857 159 R CB 2.107 32.322 30.300 -0.142 0.000 1.160 159 R HN 0.194 nan 8.270 nan 0.000 0.491 160 P HA 0.199 nan 4.420 nan 0.000 0.282 160 P C 0.284 177.655 177.300 0.118 0.000 1.259 160 P CA -0.511 62.662 63.100 0.120 0.000 0.826 160 P CB 1.072 32.831 31.700 0.098 0.000 1.064 161 M N -0.177 119.449 119.600 0.044 0.000 2.514 161 M HA 0.192 4.672 4.480 0.001 0.000 0.258 161 M C 0.228 176.204 176.300 -0.541 0.000 1.119 161 M CA 0.856 56.046 55.300 -0.184 0.000 1.111 161 M CB -0.850 31.632 32.600 -0.197 0.000 1.390 161 M HN 0.254 nan 8.290 nan 0.000 0.475 162 F N 0.546 120.467 119.950 -0.049 0.000 2.593 162 F HA 0.397 4.925 4.527 0.000 0.000 0.320 162 F C 0.430 176.197 175.800 -0.055 0.000 1.060 162 F CA -1.340 56.622 58.000 -0.063 0.000 0.940 162 F CB 1.121 40.096 39.000 -0.040 0.000 1.268 162 F HN -0.216 nan 8.300 nan 0.000 0.475 163 K N 0.427 120.912 120.400 0.141 0.000 2.237 163 K HA 0.234 4.554 4.320 0.001 0.000 0.270 163 K C -0.191 176.445 176.600 0.060 0.000 1.015 163 K CA -0.471 55.855 56.287 0.065 0.000 0.949 163 K CB 0.378 32.901 32.500 0.039 0.000 0.976 163 K HN 0.543 nan 8.250 nan 0.000 0.472 164 T N 1.751 116.321 114.554 0.028 0.000 2.777 164 T HA -0.058 4.292 4.350 0.001 0.000 0.273 164 T C 1.216 175.897 174.700 -0.032 0.000 1.016 164 T CA 1.828 63.922 62.100 -0.009 0.000 1.156 164 T CB -0.334 68.536 68.868 0.004 0.000 1.019 164 T HN 0.852 nan 8.240 nan 0.000 0.503 165 G N 3.021 111.727 108.800 -0.156 0.000 2.296 165 G HA2 -0.233 3.727 3.960 0.001 0.000 0.282 165 G HA3 -0.233 3.727 3.960 0.001 0.000 0.282 165 G C 0.228 175.135 174.900 0.012 0.000 1.014 165 G CA 0.628 45.590 45.100 -0.230 0.000 0.812 165 G HN 0.996 nan 8.290 nan 0.000 0.508 166 S N -1.613 114.088 115.700 0.002 0.000 2.599 166 S HA 0.776 5.246 4.470 0.001 0.000 0.287 166 S C 0.565 175.176 174.600 0.018 0.000 1.105 166 S CA 0.459 58.685 58.200 0.043 0.000 0.899 166 S CB 1.739 64.972 63.200 0.054 0.000 1.100 166 S HN 1.557 nan 8.310 nan 0.000 0.482 167 A N 2.215 125.045 122.820 0.017 0.000 2.532 167 A HA 0.402 4.722 4.320 0.001 0.000 0.273 167 A C 0.094 177.783 177.584 0.175 0.000 1.342 167 A CA -0.098 51.894 52.037 -0.074 0.000 0.929 167 A CB -0.165 18.803 19.000 -0.054 0.000 1.051 167 A HN 0.568 nan 8.150 nan 0.000 0.521 168 E N 0.695 121.052 120.200 0.261 0.000 2.134 168 E HA 0.310 4.661 4.350 0.001 0.000 0.278 168 E C -0.259 176.503 176.600 0.271 0.000 0.959 168 E CA -0.274 56.261 56.400 0.225 0.000 0.783 168 E CB 1.522 31.274 29.700 0.088 0.000 1.095 168 E HN 0.245 nan 8.360 nan 0.000 0.399 169 V N 3.627 123.602 119.914 0.101 0.000 2.963 169 V HA 0.123 4.243 4.120 0.001 0.000 0.306 169 V C 0.389 176.268 176.094 -0.359 0.000 1.077 169 V CA -0.272 61.796 62.300 -0.386 0.000 1.124 169 V CB 0.904 32.490 31.823 -0.394 0.000 0.987 169 V HN 0.542 nan 8.190 nan 0.000 0.487 170 E N 5.233 125.093 120.200 -0.566 0.000 2.374 170 E HA 0.246 4.596 4.350 0.001 0.000 0.260 170 E C -1.776 174.439 176.600 -0.640 0.000 1.101 170 E CA -1.732 54.268 56.400 -0.667 0.000 0.907 170 E CB 1.021 30.012 29.700 -1.181 0.000 1.014 170 E HN 0.595 nan 8.360 nan 0.000 0.427 171 P HA -0.177 nan 4.420 nan 0.000 0.216 171 P C 1.199 178.341 177.300 -0.262 0.000 1.153 171 P CA 1.687 64.606 63.100 -0.301 0.000 0.858 171 P CB -0.151 31.453 31.700 -0.161 0.000 0.789 172 Y N -2.280 117.952 120.300 -0.114 0.000 2.314 172 Y HA -0.016 4.534 4.550 0.000 0.000 0.293 172 Y C 2.323 178.137 175.900 -0.144 0.000 1.129 172 Y CA 0.453 58.482 58.100 -0.117 0.000 1.201 172 Y CB -1.475 36.909 38.460 -0.126 0.000 0.999 172 Y HN -0.143 nan 8.280 nan 0.000 0.541 173 M N 2.031 121.483 119.600 -0.246 0.000 2.077 173 M HA -0.123 4.358 4.480 0.001 0.000 0.261 173 M C 2.452 178.650 176.300 -0.170 0.000 1.070 173 M CA 1.775 56.951 55.300 -0.206 0.000 1.125 173 M CB -0.578 31.743 32.600 -0.465 0.000 1.339 173 M HN 0.291 nan 8.290 nan 0.000 0.409 174 R N -0.359 120.011 120.500 -0.215 0.000 2.170 174 R HA -0.196 4.145 4.340 0.001 0.000 0.242 174 R C 1.197 177.456 176.300 -0.069 0.000 1.145 174 R CA 1.998 58.020 56.100 -0.131 0.000 0.984 174 R CB -0.585 29.638 30.300 -0.130 0.000 0.869 174 R HN 0.447 nan 8.270 nan 0.000 0.455 175 D N 0.184 120.554 120.400 -0.049 0.000 2.234 175 D HA -0.045 4.595 4.640 0.001 0.000 0.205 175 D C 1.892 178.191 176.300 -0.002 0.000 0.962 175 D CA 0.924 54.917 54.000 -0.012 0.000 0.855 175 D CB 0.071 40.879 40.800 0.014 0.000 0.951 175 D HN 0.359 nan 8.370 nan 0.000 0.500 176 I N 0.524 121.093 120.570 -0.001 0.000 2.233 176 I HA -0.176 3.994 4.170 0.001 0.000 0.243 176 I C 2.420 178.539 176.117 0.003 0.000 1.093 176 I CA 0.507 61.812 61.300 0.008 0.000 1.380 176 I CB -0.205 37.804 38.000 0.015 0.000 1.067 176 I HN -0.057 nan 8.210 nan 0.000 0.413 177 L N 0.577 121.795 121.223 -0.008 0.000 2.013 177 L HA -0.226 4.114 4.340 0.001 0.000 0.212 177 L C 2.739 179.612 176.870 0.004 0.000 1.073 177 L CA 1.695 56.536 54.840 0.001 0.000 0.753 177 L CB -0.748 41.308 42.059 -0.005 0.000 0.890 177 L HN 0.243 nan 8.230 nan 0.000 0.432 178 R N -0.281 120.218 120.500 -0.003 0.000 2.193 178 R HA -0.004 4.336 4.340 0.001 0.000 0.213 178 R C 2.306 178.608 176.300 0.004 0.000 1.055 178 R CA 0.920 57.020 56.100 0.000 0.000 0.995 178 R CB -0.225 30.072 30.300 -0.005 0.000 0.893 178 R HN 0.344 nan 8.270 nan 0.000 0.459 179 A N 1.743 124.566 122.820 0.005 0.000 1.970 179 A HA -0.055 4.266 4.320 0.001 0.000 0.216 179 A C 2.104 179.694 177.584 0.009 0.000 1.170 179 A CA 0.838 52.879 52.037 0.007 0.000 0.645 179 A CB -0.307 18.699 19.000 0.009 0.000 0.816 179 A HN 0.406 nan 8.150 nan 0.000 0.447 180 I N -3.924 116.653 120.570 0.012 0.000 3.228 180 I HA 0.233 4.403 4.170 0.001 0.000 0.279 180 I C 2.215 178.341 176.117 0.014 0.000 1.221 180 I CA 0.900 62.208 61.300 0.014 0.000 1.458 180 I CB -0.456 37.555 38.000 0.018 0.000 1.105 180 I HN 0.139 nan 8.210 nan 0.000 0.445 181 A N 3.431 126.259 122.820 0.013 0.000 1.869 181 A HA -0.146 4.174 4.320 0.001 0.000 0.218 181 A C 0.350 177.941 177.584 0.012 0.000 1.203 181 A CA 2.479 54.524 52.037 0.014 0.000 0.638 181 A CB -2.300 16.708 19.000 0.012 0.000 0.831 181 A HN 0.483 nan 8.150 nan 0.000 0.450 182 P HA 0.001 nan 4.420 nan 0.000 0.233 182 P C 1.240 178.546 177.300 0.009 0.000 1.167 182 P CA 0.989 64.094 63.100 0.009 0.000 0.770 182 P CB -0.041 31.663 31.700 0.007 0.000 0.837 183 V N -0.069 119.851 119.914 0.010 0.000 2.719 183 V HA -0.099 4.021 4.120 0.001 0.000 0.252 183 V C 2.571 178.672 176.094 0.011 0.000 1.065 183 V CA 1.123 63.429 62.300 0.010 0.000 1.086 183 V CB -0.889 30.939 31.823 0.010 0.000 0.700 183 V HN 0.044 nan 8.190 nan 0.000 0.467 184 L N -0.004 121.226 121.223 0.012 0.000 2.240 184 L HA -0.002 4.339 4.340 0.001 0.000 0.211 184 L C 2.125 179.002 176.870 0.012 0.000 1.106 184 L CA 0.761 55.609 54.840 0.014 0.000 0.793 184 L CB -0.450 41.619 42.059 0.016 0.000 0.927 184 L HN 0.343 nan 8.230 nan 0.000 0.446 185 N N 0.472 119.178 118.700 0.011 0.000 2.494 185 N HA -0.068 4.672 4.740 0.001 0.000 0.182 185 N C 1.862 177.377 175.510 0.009 0.000 1.076 185 N CA 0.992 54.048 53.050 0.010 0.000 0.908 185 N CB -0.107 38.386 38.487 0.009 0.000 0.967 185 N HN 0.301 nan 8.380 nan 0.000 0.449 186 G N 1.450 110.255 108.800 0.009 0.000 2.469 186 G HA2 -0.146 3.815 3.960 0.001 0.000 0.220 186 G HA3 -0.146 3.815 3.960 0.001 0.000 0.220 186 G C 0.922 175.827 174.900 0.007 0.000 1.136 186 G CA 0.799 45.904 45.100 0.008 0.000 0.759 186 G HN 0.435 nan 8.290 nan 0.000 0.562 187 I N -3.722 116.853 120.570 0.008 0.000 3.067 187 I HA 0.522 4.692 4.170 0.001 0.000 0.312 187 I C -1.919 174.203 176.117 0.008 0.000 1.073 187 I CA -2.716 58.588 61.300 0.008 0.000 1.016 187 I CB 2.354 40.359 38.000 0.008 0.000 1.227 187 I HN -0.224 nan 8.210 nan 0.000 0.456 188 P HA 0.046 nan 4.420 nan 0.000 0.235 188 P C -0.164 177.141 177.300 0.009 0.000 1.177 188 P CA 0.321 63.426 63.100 0.008 0.000 0.785 188 P CB -0.120 31.584 31.700 0.007 0.000 0.885 189 N N 1.312 120.018 118.700 0.010 0.000 2.232 189 N HA -0.042 4.698 4.740 0.001 0.000 0.251 189 N C 0.566 176.084 175.510 0.013 0.000 1.242 189 N CA 0.633 53.689 53.050 0.011 0.000 0.837 189 N CB 0.077 38.571 38.487 0.012 0.000 1.079 189 N HN 0.107 nan 8.380 nan 0.000 0.461 190 R N 0.984 121.493 120.500 0.014 0.000 2.553 190 R HA 0.581 4.921 4.340 0.001 0.000 0.263 190 R C -0.038 176.274 176.300 0.019 0.000 1.066 190 R CA -0.626 55.484 56.100 0.016 0.000 1.135 190 R CB 0.833 31.143 30.300 0.016 0.000 1.148 190 R HN 0.471 nan 8.270 nan 0.000 0.558 191 I N -0.583 120.000 120.570 0.021 0.000 2.689 191 I HA 0.212 4.382 4.170 0.001 0.000 0.299 191 I C -0.382 175.752 176.117 0.027 0.000 1.059 191 I CA -0.573 60.742 61.300 0.025 0.000 1.055 191 I CB 2.293 40.309 38.000 0.026 0.000 1.243 191 I HN 0.379 nan 8.210 nan 0.000 0.425 192 S N 5.691 121.410 115.700 0.032 0.000 2.640 192 S HA 0.609 5.079 4.470 0.001 0.000 0.320 192 S C -0.915 173.709 174.600 0.040 0.000 1.097 192 S CA -0.528 57.692 58.200 0.033 0.000 1.092 192 S CB 0.412 63.633 63.200 0.035 0.000 0.988 192 S HN 0.410 nan 8.310 nan 0.000 0.470 193 L N 4.347 125.592 121.223 0.035 0.000 2.264 193 L HA 0.737 5.077 4.340 0.001 0.000 0.289 193 L C 0.232 177.118 176.870 0.026 0.000 1.044 193 L CA -0.424 54.441 54.840 0.041 0.000 0.807 193 L CB 1.405 43.488 42.059 0.041 0.000 1.192 193 L HN 0.732 nan 8.230 nan 0.000 0.425 194 A N 2.538 125.380 122.820 0.037 0.000 2.350 194 A HA 0.837 5.157 4.320 0.001 0.000 0.324 194 A C -0.095 177.449 177.584 -0.066 0.000 1.118 194 A CA -0.436 51.578 52.037 -0.037 0.000 0.783 194 A CB 1.543 20.538 19.000 -0.008 0.000 1.236 194 A HN 0.706 nan 8.150 nan 0.000 0.457 195 G N 1.326 110.001 108.800 -0.208 0.000 2.502 195 G HA2 0.570 4.531 3.960 0.001 0.000 0.311 195 G HA3 0.570 4.531 3.960 0.001 0.000 0.311 195 G C -0.807 173.888 174.900 -0.342 0.000 1.270 195 G CA -0.344 44.655 45.100 -0.168 0.000 0.948 195 G HN 0.725 nan 8.290 nan 0.000 0.487 196 H N 1.994 121.029 119.070 -0.058 0.000 2.541 196 H HA 0.421 4.978 4.556 0.000 0.000 0.316 196 H C -0.460 174.802 175.328 -0.109 0.000 1.043 196 H CA -0.173 55.823 56.048 -0.087 0.000 1.232 196 H CB 1.828 31.562 29.762 -0.047 0.000 1.406 196 H HN 0.326 nan 8.280 nan 0.000 0.469 197 T N 2.408 116.897 114.554 -0.108 0.000 2.863 197 T HA 0.115 4.465 4.350 0.001 0.000 0.285 197 T C 0.477 175.090 174.700 -0.145 0.000 1.009 197 T CA -0.788 61.228 62.100 -0.139 0.000 0.989 197 T CB 1.574 70.318 68.868 -0.206 0.000 1.004 197 T HN 0.720 nan 8.240 nan 0.000 0.455 198 D N 0.898 121.229 120.400 -0.115 0.000 2.740 198 D HA 0.105 4.745 4.640 0.001 0.000 0.305 198 D C -0.109 176.130 176.300 -0.102 0.000 1.583 198 D CA -0.222 53.729 54.000 -0.082 0.000 0.790 198 D CB -0.074 40.706 40.800 -0.035 0.000 1.187 198 D HN 0.286 nan 8.370 nan 0.000 0.447 199 D N -0.121 120.144 120.400 -0.225 0.000 2.144 199 D HA 0.045 4.685 4.640 0.001 0.000 0.200 199 D C 0.184 176.292 176.300 -0.321 0.000 0.978 199 D CA 0.991 54.782 54.000 -0.349 0.000 0.833 199 D CB 0.038 40.461 40.800 -0.627 0.000 0.961 199 D HN 0.213 nan 8.370 nan 0.000 0.470 200 F N -0.164 119.792 119.950 0.010 0.000 2.408 200 F HA 0.407 4.934 4.527 0.000 0.000 0.325 200 F C -1.769 174.048 175.800 0.029 0.000 1.082 200 F CA -3.005 55.008 58.000 0.022 0.000 1.032 200 F CB 0.034 39.048 39.000 0.023 0.000 1.259 200 F HN -0.336 nan 8.300 nan 0.000 0.503 201 P HA 0.008 nan 4.420 nan 0.000 0.271 201 P C 0.440 177.852 177.300 0.188 0.000 1.233 201 P CA 0.118 63.332 63.100 0.191 0.000 0.789 201 P CB 0.416 32.208 31.700 0.152 0.000 0.951 202 Y N 2.169 122.516 120.300 0.079 0.000 2.128 202 Y HA -0.285 4.265 4.550 0.000 0.000 0.284 202 Y C 2.143 178.096 175.900 0.087 0.000 1.154 202 Y CA 2.199 60.343 58.100 0.075 0.000 1.149 202 Y CB -0.508 37.987 38.460 0.059 0.000 0.976 202 Y HN 0.379 nan 8.280 nan 0.000 0.505 203 A N 0.087 122.939 122.820 0.053 0.000 2.168 203 A HA -0.136 4.184 4.320 0.001 0.000 0.215 203 A C 1.723 179.279 177.584 -0.046 0.000 1.152 203 A CA 1.209 53.236 52.037 -0.018 0.000 0.716 203 A CB -0.617 18.424 19.000 0.069 0.000 0.794 203 A HN 0.617 nan 8.150 nan 0.000 0.465 204 N N 0.592 119.274 118.700 -0.030 0.000 2.453 204 N HA -0.104 4.636 4.740 0.001 0.000 0.183 204 N C 1.779 177.259 175.510 -0.051 0.000 1.041 204 N CA 1.019 54.036 53.050 -0.055 0.000 0.900 204 N CB -0.409 38.019 38.487 -0.098 0.000 0.961 204 N HN 0.509 nan 8.380 nan 0.000 0.443 205 G N 1.768 110.528 108.800 -0.067 0.000 2.505 205 G HA2 -0.250 3.711 3.960 0.001 0.000 0.220 205 G HA3 -0.250 3.711 3.960 0.001 0.000 0.220 205 G C 1.010 175.890 174.900 -0.032 0.000 1.145 205 G CA 0.569 45.662 45.100 -0.011 0.000 0.761 205 G HN 0.398 nan 8.290 nan 0.000 0.571 206 E N 0.383 120.542 120.200 -0.068 0.000 2.321 206 E HA 0.147 4.497 4.350 0.001 0.000 0.189 206 E C 0.612 177.184 176.600 -0.047 0.000 1.125 206 E CA 0.086 56.450 56.400 -0.059 0.000 1.005 206 E CB 0.003 29.674 29.700 -0.048 0.000 1.140 206 E HN 0.635 nan 8.360 nan 0.000 0.457 207 K N -1.757 118.617 120.400 -0.044 0.000 2.261 207 K HA 0.469 4.790 4.320 0.001 0.000 0.242 207 K C 1.153 177.732 176.600 -0.034 0.000 1.083 207 K CA -0.391 55.870 56.287 -0.042 0.000 0.880 207 K CB 0.847 33.314 32.500 -0.055 0.000 1.353 207 K HN -0.128 nan 8.250 nan 0.000 0.486 208 G N 0.048 108.834 108.800 -0.023 0.000 2.545 208 G HA2 -0.223 3.737 3.960 0.001 0.000 0.217 208 G HA3 -0.223 3.737 3.960 0.001 0.000 0.217 208 G C -0.388 174.541 174.900 0.049 0.000 1.218 208 G CA 1.137 46.243 45.100 0.009 0.000 0.787 208 G HN 0.540 nan 8.290 nan 0.000 0.571 209 Y N 1.442 121.684 120.300 -0.096 0.000 2.363 209 Y HA 0.509 5.059 4.550 0.001 0.000 0.325 209 Y C 0.380 176.174 175.900 -0.177 0.000 0.984 209 Y CA -0.865 57.188 58.100 -0.079 0.000 1.248 209 Y CB 1.320 39.733 38.460 -0.077 0.000 1.116 209 Y HN 0.338 nan 8.280 nan 0.000 0.470 210 S N 2.523 118.155 115.700 -0.114 0.000 2.702 210 S HA 0.358 4.828 4.470 0.001 0.000 0.272 210 S C 0.563 175.299 174.600 0.227 0.000 1.068 210 S CA -0.762 57.450 58.200 0.020 0.000 0.964 210 S CB 0.592 63.847 63.200 0.092 0.000 1.307 210 S HN 0.598 nan 8.310 nan 0.000 0.567 211 N N -0.165 118.635 118.700 0.168 0.000 2.457 211 N HA 0.071 4.811 4.740 0.001 0.000 0.180 211 N C 1.061 176.412 175.510 -0.266 0.000 1.050 211 N CA 0.504 53.526 53.050 -0.047 0.000 0.906 211 N CB -0.338 38.026 38.487 -0.204 0.000 0.968 211 N HN 0.616 nan 8.380 nan 0.000 0.445 212 W N 1.789 123.030 121.300 -0.098 0.000 2.380 212 W HA -0.073 4.588 4.660 0.001 0.000 0.317 212 W C 2.256 178.647 176.519 -0.214 0.000 1.196 212 W CA 0.426 57.686 57.345 -0.141 0.000 1.307 212 W CB -0.214 29.166 29.460 -0.132 0.000 1.157 212 W HN -0.010 nan 8.180 nan 0.000 0.483 213 E N 0.222 120.351 120.200 -0.118 0.000 2.051 213 E HA -0.218 4.132 4.350 0.001 0.000 0.192 213 E C 1.964 178.336 176.600 -0.380 0.000 0.991 213 E CA 1.270 57.449 56.400 -0.369 0.000 0.799 213 E CB -1.010 28.164 29.700 -0.877 0.000 0.748 213 E HN 0.130 nan 8.360 nan 0.000 0.449 214 L N 0.741 121.705 121.223 -0.432 0.000 2.042 214 L HA -0.207 4.134 4.340 0.001 0.000 0.210 214 L C 2.153 178.931 176.870 -0.152 0.000 1.076 214 L CA 2.207 56.983 54.840 -0.107 0.000 0.749 214 L CB -0.757 41.353 42.059 0.085 0.000 0.893 214 L HN 0.225 nan 8.230 nan 0.000 0.432 215 S N -0.601 114.991 115.700 -0.179 0.000 2.368 215 S HA -0.107 4.364 4.470 0.001 0.000 0.224 215 S C 2.119 176.627 174.600 -0.152 0.000 1.029 215 S CA 0.830 58.911 58.200 -0.198 0.000 0.988 215 S CB -0.966 62.088 63.200 -0.244 0.000 0.838 215 S HN 0.524 nan 8.310 nan 0.000 0.462 216 A N 2.271 125.034 122.820 -0.096 0.000 1.873 216 A HA -0.063 4.257 4.320 0.001 0.000 0.215 216 A C 1.955 179.502 177.584 -0.062 0.000 1.186 216 A CA 1.641 53.645 52.037 -0.056 0.000 0.616 216 A CB -0.997 17.992 19.000 -0.018 0.000 0.823 216 A HN 0.491 nan 8.150 nan 0.000 0.442 217 D N -0.501 119.861 120.400 -0.064 0.000 2.178 217 D HA -0.111 4.529 4.640 0.001 0.000 0.201 217 D C 2.140 178.367 176.300 -0.121 0.000 0.980 217 D CA 0.999 54.976 54.000 -0.039 0.000 0.842 217 D CB -0.282 40.547 40.800 0.049 0.000 0.948 217 D HN 0.436 nan 8.370 nan 0.000 0.472 218 R N 0.258 120.600 120.500 -0.263 0.000 2.115 218 R HA 0.086 4.426 4.340 0.001 0.000 0.226 218 R C 2.188 178.385 176.300 -0.171 0.000 1.100 218 R CA 0.930 56.719 56.100 -0.519 0.000 0.980 218 R CB -0.084 29.677 30.300 -0.899 0.000 0.875 218 R HN 0.088 nan 8.270 nan 0.000 0.445 219 A N 1.503 124.265 122.820 -0.096 0.000 1.873 219 A HA -0.152 4.169 4.320 0.001 0.000 0.215 219 A C 1.790 179.387 177.584 0.021 0.000 1.186 219 A CA 1.297 53.327 52.037 -0.012 0.000 0.616 219 A CB -0.395 18.586 19.000 -0.031 0.000 0.823 219 A HN 0.219 nan 8.150 nan 0.000 0.442 220 N N 0.155 118.859 118.700 0.006 0.000 2.309 220 N HA -0.050 4.691 4.740 0.001 0.000 0.182 220 N C 1.838 177.377 175.510 0.049 0.000 1.018 220 N CA 1.228 54.293 53.050 0.025 0.000 0.876 220 N CB -0.326 38.172 38.487 0.018 0.000 0.972 220 N HN 0.469 nan 8.380 nan 0.000 0.434 221 A N 0.405 123.262 122.820 0.062 0.000 1.930 221 A HA -0.040 4.281 4.320 0.001 0.000 0.217 221 A C 2.439 180.119 177.584 0.159 0.000 1.175 221 A CA 1.391 53.501 52.037 0.123 0.000 0.627 221 A CB -0.428 18.682 19.000 0.185 0.000 0.815 221 A HN 0.228 nan 8.150 nan 0.000 0.443 222 S N -0.775 115.038 115.700 0.189 0.000 2.383 222 S HA -0.111 4.360 4.470 0.001 0.000 0.227 222 S C 2.029 176.681 174.600 0.087 0.000 1.026 222 S CA 1.070 59.365 58.200 0.158 0.000 0.981 222 S CB -0.302 63.008 63.200 0.183 0.000 0.818 222 S HN 0.650 nan 8.310 nan 0.000 0.472 223 R N 1.576 122.120 120.500 0.073 0.000 2.088 223 R HA -0.046 4.294 4.340 0.001 0.000 0.232 223 R C 2.399 178.725 176.300 0.043 0.000 1.136 223 R CA 1.396 57.525 56.100 0.050 0.000 0.926 223 R CB -0.225 30.099 30.300 0.040 0.000 0.837 223 R HN 0.269 nan 8.270 nan 0.000 0.429 224 R N 0.031 120.557 120.500 0.044 0.000 2.154 224 R HA -0.198 4.143 4.340 0.001 0.000 0.248 224 R C 2.238 178.557 176.300 0.032 0.000 1.155 224 R CA 1.820 57.941 56.100 0.036 0.000 0.979 224 R CB -0.250 30.073 30.300 0.038 0.000 0.869 224 R HN 0.308 nan 8.270 nan 0.000 0.452 225 E N 0.765 120.988 120.200 0.038 0.000 2.072 225 E HA -0.070 4.280 4.350 0.001 0.000 0.190 225 E C 1.902 178.513 176.600 0.018 0.000 0.982 225 E CA 0.836 57.250 56.400 0.024 0.000 0.803 225 E CB -0.094 29.619 29.700 0.021 0.000 0.755 225 E HN 0.208 nan 8.360 nan 0.000 0.453 226 L N -0.481 120.757 121.223 0.026 0.000 2.042 226 L HA -0.198 4.142 4.340 0.001 0.000 0.210 226 L C 2.298 179.179 176.870 0.018 0.000 1.076 226 L CA 0.900 55.753 54.840 0.022 0.000 0.749 226 L CB -0.413 41.663 42.059 0.028 0.000 0.893 226 L HN 0.092 nan 8.230 nan 0.000 0.432 227 V N -0.125 119.801 119.914 0.020 0.000 2.490 227 V HA -0.267 3.853 4.120 0.001 0.000 0.250 227 V C 2.597 178.699 176.094 0.013 0.000 1.061 227 V CA 1.708 64.018 62.300 0.016 0.000 1.064 227 V CB -0.823 31.011 31.823 0.018 0.000 0.670 227 V HN 0.496 nan 8.190 nan 0.000 0.461 228 A N 0.262 123.090 122.820 0.012 0.000 2.066 228 A HA 0.087 4.408 4.320 0.001 0.000 0.218 228 A C 2.205 179.793 177.584 0.006 0.000 1.157 228 A CA 1.325 53.367 52.037 0.008 0.000 0.670 228 A CB -0.592 18.412 19.000 0.006 0.000 0.804 228 A HN 0.539 nan 8.150 nan 0.000 0.453 229 G N -2.127 106.677 108.800 0.007 0.000 2.985 229 G HA2 0.374 4.334 3.960 0.001 0.000 0.209 229 G HA3 0.374 4.334 3.960 0.001 0.000 0.209 229 G C 0.997 175.901 174.900 0.007 0.000 1.165 229 G CA 0.583 45.686 45.100 0.006 0.000 0.776 229 G HN 1.527 nan 8.290 nan 0.000 0.541 230 G N -0.737 108.068 108.800 0.008 0.000 2.296 230 G HA2 -0.186 3.774 3.960 0.001 0.000 0.188 230 G HA3 -0.186 3.774 3.960 0.001 0.000 0.188 230 G C 0.322 175.228 174.900 0.010 0.000 1.000 230 G CA -0.093 45.012 45.100 0.008 0.000 0.672 230 G HN 0.577 nan 8.290 nan 0.000 0.483 231 L N 2.871 124.101 121.223 0.011 0.000 2.615 231 L HA 0.270 4.610 4.340 0.001 0.000 0.284 231 L C 0.083 176.960 176.870 0.012 0.000 1.237 231 L CA 0.236 55.084 54.840 0.013 0.000 0.905 231 L CB 0.302 42.370 42.059 0.016 0.000 1.149 231 L HN 0.211 nan 8.230 nan 0.000 0.499 232 D N 3.665 124.072 120.400 0.011 0.000 2.372 232 D HA 0.057 4.697 4.640 0.001 0.000 0.243 232 D C -0.053 176.253 176.300 0.011 0.000 1.121 232 D CA -0.115 53.891 54.000 0.010 0.000 0.898 232 D CB 0.320 41.125 40.800 0.010 0.000 1.202 232 D HN 0.573 nan 8.370 nan 0.000 0.428 233 N N 0.221 118.927 118.700 0.011 0.000 2.416 233 N HA 0.159 4.900 4.740 0.001 0.000 0.246 233 N C 1.288 176.804 175.510 0.011 0.000 1.260 233 N CA 0.211 53.268 53.050 0.011 0.000 0.897 233 N CB 0.417 38.910 38.487 0.010 0.000 1.110 233 N HN 0.657 nan 8.380 nan 0.000 0.439 234 G N -0.031 108.776 108.800 0.012 0.000 2.205 234 G HA2 -0.333 3.628 3.960 0.001 0.000 0.261 234 G HA3 -0.333 3.628 3.960 0.001 0.000 0.261 234 G C 1.044 175.952 174.900 0.013 0.000 0.980 234 G CA 0.521 45.628 45.100 0.012 0.000 0.632 234 G HN 0.557 nan 8.290 nan 0.000 0.533 235 K N 0.329 120.738 120.400 0.014 0.000 2.057 235 K HA 0.094 4.414 4.320 0.001 0.000 0.206 235 K C 1.715 178.326 176.600 0.017 0.000 1.050 235 K CA 1.349 57.645 56.287 0.015 0.000 0.935 235 K CB -0.728 31.782 32.500 0.016 0.000 0.715 235 K HN 0.865 nan 8.250 nan 0.000 0.439 236 V N 1.742 121.667 119.914 0.018 0.000 2.521 236 V HA 0.013 4.133 4.120 0.001 0.000 0.286 236 V C 1.404 177.509 176.094 0.019 0.000 1.034 236 V CA -0.211 62.101 62.300 0.020 0.000 1.045 236 V CB 0.561 32.397 31.823 0.021 0.000 0.974 236 V HN 0.004 nan 8.190 nan 0.000 0.480 237 L N 4.007 125.242 121.223 0.020 0.000 2.221 237 L HA 0.419 4.760 4.340 0.001 0.000 0.202 237 L C 1.008 177.890 176.870 0.019 0.000 1.074 237 L CA 1.285 56.137 54.840 0.020 0.000 0.795 237 L CB -0.305 41.767 42.059 0.021 0.000 0.960 237 L HN 1.033 nan 8.230 nan 0.000 0.458 238 R N -1.112 119.401 120.500 0.020 0.000 2.712 238 R HA 0.607 4.947 4.340 0.001 0.000 0.272 238 R C -1.646 174.665 176.300 0.017 0.000 1.032 238 R CA -0.519 55.592 56.100 0.018 0.000 0.874 238 R CB 1.164 31.475 30.300 0.019 0.000 1.256 238 R HN -0.146 nan 8.270 nan 0.000 0.468 239 V N -0.475 119.447 119.914 0.013 0.000 2.495 239 V HA 0.797 4.917 4.120 0.001 0.000 0.298 239 V C -0.491 175.604 176.094 0.002 0.000 1.031 239 V CA -0.751 61.554 62.300 0.008 0.000 0.871 239 V CB 1.636 33.463 31.823 0.007 0.000 0.988 239 V HN 0.544 nan 8.190 nan 0.000 0.432 240 V N 3.557 123.463 119.914 -0.012 0.000 2.628 240 V HA 0.892 5.013 4.120 0.001 0.000 0.306 240 V C 0.731 176.787 176.094 -0.063 0.000 1.045 240 V CA 0.087 62.373 62.300 -0.024 0.000 0.905 240 V CB 1.927 33.733 31.823 -0.029 0.000 0.997 240 V HN 1.248 nan 8.190 nan 0.000 0.436 241 G N 3.854 112.641 108.800 -0.021 0.000 2.557 241 G HA2 0.690 4.650 3.960 0.001 0.000 0.310 241 G HA3 0.690 4.650 3.960 0.001 0.000 0.310 241 G C -0.923 173.964 174.900 -0.022 0.000 1.328 241 G CA -0.542 44.535 45.100 -0.039 0.000 0.945 241 G HN 0.544 nan 8.290 nan 0.000 0.494 242 M N 2.620 122.063 119.600 -0.262 0.000 2.053 242 M HA 0.460 4.941 4.480 0.001 0.000 0.297 242 M C 0.214 176.178 176.300 -0.559 0.000 0.921 242 M CA -0.553 54.548 55.300 -0.330 0.000 0.918 242 M CB 2.140 34.583 32.600 -0.262 0.000 1.499 242 M HN 0.594 nan 8.290 nan 0.000 0.422 243 A N 2.477 124.573 122.820 -1.207 0.000 2.322 243 A HA 0.831 5.151 4.320 0.001 0.000 0.269 243 A C 0.265 177.539 177.584 -0.518 0.000 1.094 243 A CA -0.512 50.871 52.037 -1.091 0.000 0.807 243 A CB 0.524 18.289 19.000 -2.059 0.000 1.047 243 A HN 0.871 nan 8.150 nan 0.000 0.487 244 A N 1.392 124.055 122.820 -0.262 0.000 2.462 244 A HA 0.525 4.845 4.320 0.001 0.000 0.243 244 A C 0.993 178.615 177.584 0.063 0.000 1.076 244 A CA 0.399 52.399 52.037 -0.061 0.000 0.773 244 A CB -0.473 18.515 19.000 -0.020 0.000 1.010 244 A HN 1.464 nan 8.150 nan 0.000 0.493 245 T N 0.783 115.392 114.554 0.093 0.000 2.788 245 T HA 0.429 4.779 4.350 0.001 0.000 0.287 245 T C 0.566 175.286 174.700 0.032 0.000 1.007 245 T CA -0.487 61.704 62.100 0.153 0.000 1.005 245 T CB 0.346 69.266 68.868 0.086 0.000 1.012 245 T HN 0.821 nan 8.240 nan 0.000 0.530 246 M N 2.028 121.491 119.600 -0.228 0.000 2.249 246 M HA 0.212 4.692 4.480 0.001 0.000 0.340 246 M C -0.133 176.015 176.300 -0.255 0.000 1.166 246 M CA -0.138 54.798 55.300 -0.607 0.000 1.115 246 M CB 0.215 32.301 32.600 -0.857 0.000 1.606 246 M HN 0.854 nan 8.290 nan 0.000 0.448 247 R N 4.312 124.693 120.500 -0.198 0.000 2.807 247 R HA 0.579 4.919 4.340 0.001 0.000 0.276 247 R C -1.331 174.914 176.300 -0.091 0.000 0.979 247 R CA -1.083 54.956 56.100 -0.102 0.000 0.928 247 R CB 0.990 31.257 30.300 -0.054 0.000 1.191 247 R HN 0.754 nan 8.270 nan 0.000 0.471 248 L N 2.842 124.028 121.223 -0.061 0.000 2.454 248 L HA 0.229 4.570 4.340 0.001 0.000 0.284 248 L C -0.372 176.480 176.870 -0.030 0.000 1.139 248 L CA 0.453 55.264 54.840 -0.048 0.000 0.911 248 L CB -0.030 42.006 42.059 -0.038 0.000 1.262 248 L HN 0.920 nan 8.230 nan 0.000 0.453 256 A N 1.440 124.260 122.820 -0.001 0.000 2.637 256 A HA 0.322 4.642 4.320 0.001 0.000 0.293 256 A C 1.380 178.971 177.584 0.011 0.000 1.216 256 A CA -0.251 51.791 52.037 0.009 0.000 0.956 256 A CB -0.448 18.564 19.000 0.022 0.000 1.174 256 A HN 0.555 nan 8.150 nan 0.000 0.525 257 I N -0.525 120.042 120.570 -0.005 0.000 2.546 257 I HA -0.196 3.975 4.170 0.001 0.000 0.255 257 I C 1.630 177.735 176.117 -0.020 0.000 1.163 257 I CA 0.833 62.124 61.300 -0.015 0.000 1.457 257 I CB -0.328 37.652 38.000 -0.035 0.000 1.092 257 I HN 0.359 nan 8.210 nan 0.000 0.434 258 N N 0.822 119.514 118.700 -0.014 0.000 2.503 258 N HA -0.138 4.602 4.740 0.001 0.000 0.189 258 N C 0.626 176.146 175.510 0.017 0.000 1.048 258 N CA 0.813 53.858 53.050 -0.008 0.000 0.905 258 N CB -0.091 38.392 38.487 -0.006 0.000 0.951 258 N HN 0.250 nan 8.380 nan 0.000 0.446 259 R N 0.482 121.000 120.500 0.030 0.000 2.388 259 R HA 0.379 4.719 4.340 0.001 0.000 0.314 259 R C -0.852 175.505 176.300 0.094 0.000 0.959 259 R CA -0.565 55.571 56.100 0.060 0.000 0.851 259 R CB 0.770 31.099 30.300 0.047 0.000 1.168 259 R HN 0.183 nan 8.270 nan 0.000 0.472 260 R N 1.785 122.364 120.500 0.131 0.000 2.728 260 R HA 0.425 4.766 4.340 0.001 0.000 0.274 260 R C -1.657 174.769 176.300 0.210 0.000 1.032 260 R CA -0.981 55.207 56.100 0.147 0.000 0.866 260 R CB 0.692 31.035 30.300 0.071 0.000 1.263 260 R HN 0.174 nan 8.270 nan 0.000 0.475 261 I N 0.828 121.516 120.570 0.197 0.000 2.433 261 I HA 0.421 4.591 4.170 0.001 0.000 0.292 261 I C -0.532 175.684 176.117 0.164 0.000 1.001 261 I CA -0.271 61.149 61.300 0.200 0.000 1.119 261 I CB 2.206 40.331 38.000 0.209 0.000 1.289 261 I HN 0.633 nan 8.210 nan 0.000 0.438 262 S N 6.094 121.901 115.700 0.177 0.000 2.473 262 S HA 0.656 5.126 4.470 0.001 0.000 0.307 262 S C -0.795 173.865 174.600 0.101 0.000 1.094 262 S CA -0.520 57.758 58.200 0.132 0.000 1.070 262 S CB 0.983 64.281 63.200 0.163 0.000 1.019 262 S HN 0.496 nan 8.310 nan 0.000 0.480 263 L N 4.868 126.136 121.223 0.075 0.000 2.294 263 L HA 0.610 4.951 4.340 0.001 0.000 0.283 263 L C -1.392 175.508 176.870 0.049 0.000 1.015 263 L CA -0.795 54.080 54.840 0.059 0.000 0.831 263 L CB 0.993 43.083 42.059 0.052 0.000 1.217 263 L HN 0.500 nan 8.230 nan 0.000 0.420 264 L N 6.372 127.623 121.223 0.047 0.000 2.280 264 L HA 0.429 4.769 4.340 0.001 0.000 0.287 264 L C -0.702 176.187 176.870 0.032 0.000 1.023 264 L CA -0.233 54.630 54.840 0.039 0.000 0.819 264 L CB 1.630 43.715 42.059 0.043 0.000 1.212 264 L HN 0.293 nan 8.230 nan 0.000 0.420 265 V N 6.805 126.735 119.914 0.027 0.000 2.372 265 V HA 0.232 4.353 4.120 0.001 0.000 0.261 265 V C 0.405 176.511 176.094 0.020 0.000 1.055 265 V CA -0.506 61.808 62.300 0.022 0.000 0.930 265 V CB 0.441 32.276 31.823 0.020 0.000 1.031 265 V HN 0.554 nan 8.190 nan 0.000 0.479 266 L N 5.705 126.940 121.223 0.020 0.000 2.367 266 L HA 0.300 4.641 4.340 0.001 0.000 0.275 266 L C 0.798 177.676 176.870 0.014 0.000 1.129 266 L CA -0.311 54.540 54.840 0.018 0.000 0.839 266 L CB 0.352 42.422 42.059 0.019 0.000 1.133 266 L HN 0.784 nan 8.230 nan 0.000 0.453 267 N N 2.226 120.933 118.700 0.012 0.000 2.327 267 N HA 0.071 4.812 4.740 0.001 0.000 0.257 267 N C 0.552 176.066 175.510 0.007 0.000 1.281 267 N CA -0.579 52.476 53.050 0.008 0.000 0.942 267 N CB 0.555 39.047 38.487 0.007 0.000 1.199 267 N HN 0.430 nan 8.380 nan 0.000 0.532 268 K N -0.661 119.741 120.400 0.003 0.000 2.026 268 K HA -0.230 4.090 4.320 0.001 0.000 0.208 268 K C 1.678 178.277 176.600 -0.002 0.000 1.048 268 K CA 1.532 57.819 56.287 0.000 0.000 0.929 268 K CB -0.118 32.380 32.500 -0.002 0.000 0.713 268 K HN 0.505 nan 8.250 nan 0.000 0.439 269 Q N 0.096 119.894 119.800 -0.003 0.000 1.935 269 Q HA -0.232 4.108 4.340 0.001 0.000 0.212 269 Q C 2.092 178.091 176.000 -0.001 0.000 1.008 269 Q CA 2.373 58.172 55.803 -0.005 0.000 0.868 269 Q CB -0.574 28.163 28.738 -0.002 0.000 0.946 269 Q HN 0.412 nan 8.270 nan 0.000 0.418 270 A N 1.199 124.023 122.820 0.006 0.000 1.909 270 A HA -0.395 3.925 4.320 0.001 0.000 0.221 270 A C 2.083 179.676 177.584 0.015 0.000 1.223 270 A CA 2.455 54.500 52.037 0.013 0.000 0.658 270 A CB -1.107 17.903 19.000 0.016 0.000 0.831 270 A HN 0.636 nan 8.150 nan 0.000 0.462 271 E N -1.210 118.998 120.200 0.013 0.000 2.150 271 E HA -0.230 4.121 4.350 0.001 0.000 0.193 271 E C 1.890 178.499 176.600 0.014 0.000 0.985 271 E CA 1.241 57.651 56.400 0.016 0.000 0.814 271 E CB -0.239 29.469 29.700 0.014 0.000 0.752 271 E HN 0.613 nan 8.360 nan 0.000 0.466 272 Q N 0.541 120.342 119.800 0.003 0.000 2.079 272 Q HA -0.054 4.286 4.340 0.001 0.000 0.200 272 Q C 2.321 178.319 176.000 -0.003 0.000 0.974 272 Q CA 1.611 57.407 55.803 -0.011 0.000 0.840 272 Q CB -0.417 28.300 28.738 -0.036 0.000 0.898 272 Q HN 0.483 nan 8.270 nan 0.000 0.430 273 A N 0.776 123.599 122.820 0.006 0.000 1.930 273 A HA -0.104 4.216 4.320 0.001 0.000 0.217 273 A C 2.122 179.741 177.584 0.059 0.000 1.175 273 A CA 0.968 53.023 52.037 0.029 0.000 0.627 273 A CB -0.544 18.470 19.000 0.023 0.000 0.815 273 A HN 0.301 nan 8.150 nan 0.000 0.443 274 I N -0.987 119.610 120.570 0.045 0.000 2.617 274 I HA -0.067 4.103 4.170 0.001 0.000 0.256 274 I C 1.705 177.855 176.117 0.055 0.000 1.167 274 I CA 0.798 62.126 61.300 0.046 0.000 1.469 274 I CB 0.049 38.070 38.000 0.035 0.000 1.098 274 I HN 0.233 nan 8.210 nan 0.000 0.436 275 L N -0.647 120.613 121.223 0.060 0.000 2.693 275 L HA 0.121 4.461 4.340 0.001 0.000 0.235 275 L C 1.020 177.962 176.870 0.120 0.000 1.127 275 L CA -0.273 54.607 54.840 0.067 0.000 0.914 275 L CB -0.280 41.806 42.059 0.045 0.000 1.193 275 L HN 0.312 nan 8.230 nan 0.000 0.502 276 H N 0.000 119.074 119.070 0.006 0.000 2.539 276 H HA 0.000 4.556 4.556 0.000 0.000 0.296 276 H CA 0.000 56.051 56.048 0.005 0.000 1.023 276 H CB 0.000 29.765 29.762 0.005 0.000 1.292 276 H HN 0.000 nan 8.280 nan 0.000 0.496