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 1wyk_1_C DATA FIRST_RESID 113 DATA SEQUENCE MRLFDVKNED GDVIGHALAM EGKVMKPLHV KGTIDHPVLS KLKFTKSSAY DATA SEQUENCE DMEFAQLPVN MRSEAFTYTS EHPEGFYNWH HGAVQYSGGR FTIPRGVGGR DATA SEQUENCE GDSGRPIMDN SGRVVAIVLG GADEGTRTAL SVVTWNSKGK TIKTTPEGTE DATA SEQUENCE EW 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 113 M HA 0.000 nan 4.480 nan 0.000 0.227 113 M C 0.000 176.200 176.300 -0.167 0.000 1.140 113 M CA 0.000 55.261 55.300 -0.065 0.000 0.988 113 M CB 0.000 32.653 32.600 0.088 0.000 1.302 114 R N 0.747 120.989 120.500 -0.431 0.000 2.453 114 R HA 0.323 nan 4.340 nan 0.000 0.233 114 R C -1.699 174.311 176.300 -0.485 0.000 0.895 114 R CA -0.133 55.706 56.100 -0.436 0.000 1.028 114 R CB 1.623 31.459 30.300 -0.773 0.000 1.255 114 R HN 0.245 8.270 8.270 -0.409 0.000 0.571 115 L N -1.321 119.458 121.223 -0.741 0.000 2.346 115 L HA 0.521 nan 4.340 nan 0.000 0.274 115 L C -1.322 174.998 176.870 -0.917 0.000 1.007 115 L CA -1.006 53.546 54.840 -0.481 0.000 0.818 115 L CB 1.971 43.972 42.059 -0.096 0.000 1.284 115 L HN -0.617 7.180 8.230 -0.722 0.000 0.424 116 F N 0.352 120.398 119.950 0.161 0.000 2.613 116 F HA 0.256 nan 4.527 nan 0.000 0.310 116 F C -1.421 174.445 175.800 0.110 0.000 1.085 116 F CA -1.396 56.680 58.000 0.127 0.000 0.945 116 F CB 3.789 42.847 39.000 0.098 0.000 1.298 116 F HN 0.811 9.178 8.300 0.111 0.000 0.455 117 D N 0.936 121.465 120.400 0.216 0.000 2.283 117 D HA 0.475 nan 4.640 nan 0.000 0.248 117 D C -1.425 174.866 176.300 -0.015 0.000 1.072 117 D CA 0.086 54.074 54.000 -0.020 0.000 0.929 117 D CB 1.528 42.307 40.800 -0.035 0.000 1.182 117 D HN 0.366 8.893 8.370 0.261 0.000 0.433 118 V N 0.945 120.781 119.914 -0.131 0.000 2.407 118 V HA 0.473 nan 4.120 nan 0.000 0.291 118 V C -1.284 174.754 176.094 -0.094 0.000 1.018 118 V CA -1.140 61.110 62.300 -0.083 0.000 0.842 118 V CB 1.568 33.338 31.823 -0.087 0.000 0.996 118 V HN 0.187 8.206 8.190 -0.285 0.000 0.426 119 K N 6.571 126.936 120.400 -0.059 0.000 2.156 119 K HA 0.756 nan 4.320 nan 0.000 0.250 119 K C -1.211 175.365 176.600 -0.040 0.000 0.955 119 K CA -1.818 54.442 56.287 -0.047 0.000 0.855 119 K CB 2.354 34.836 32.500 -0.029 0.000 1.101 119 K HN 0.675 8.898 8.250 -0.046 0.000 0.434 120 N N 2.512 121.194 118.700 -0.030 0.000 2.418 120 N HA 0.069 nan 4.740 nan 0.000 0.283 120 N C 1.286 176.785 175.510 -0.019 0.000 1.267 120 N CA -1.723 51.313 53.050 -0.023 0.000 0.975 120 N CB 0.408 38.887 38.487 -0.013 0.000 1.167 120 N HN 0.605 8.969 8.380 -0.028 0.000 0.581 121 E N -1.225 118.966 120.200 -0.015 0.000 2.273 121 E HA -0.281 nan 4.350 nan 0.000 0.198 121 E C 0.189 176.783 176.600 -0.010 0.000 1.002 121 E CA 2.800 59.192 56.400 -0.013 0.000 0.828 121 E CB -0.406 29.287 29.700 -0.010 0.000 0.747 121 E HN 0.498 8.850 8.360 -0.014 0.000 0.491 122 D N -3.556 116.839 120.400 -0.008 0.000 2.349 122 D HA 0.043 nan 4.640 nan 0.000 0.214 122 D C 0.643 176.939 176.300 -0.007 0.000 1.063 122 D CA -0.022 53.975 54.000 -0.006 0.000 0.847 122 D CB 0.559 41.357 40.800 -0.004 0.000 0.933 122 D HN -0.671 7.870 8.370 -0.009 -0.176 0.513 123 G N 0.486 109.280 108.800 -0.009 0.000 2.141 123 G HA2 -0.436 nan 3.960 nan 0.000 0.231 123 G HA3 -0.436 nan 3.960 nan 0.000 0.231 123 G C -0.737 174.157 174.900 -0.010 0.000 0.984 123 G CA -0.057 45.038 45.100 -0.009 0.000 0.660 123 G HN 0.043 8.230 8.290 -0.012 0.096 0.525 124 D N 1.444 121.837 120.400 -0.012 0.000 2.264 124 D HA 0.190 nan 4.640 nan 0.000 0.250 124 D C -0.676 175.609 176.300 -0.025 0.000 1.113 124 D CA -0.189 53.803 54.000 -0.013 0.000 0.871 124 D CB 1.253 42.049 40.800 -0.007 0.000 1.167 124 D HN -0.149 8.479 8.370 -0.011 -0.265 0.447 125 V N 3.186 123.079 119.914 -0.034 0.000 2.446 125 V HA 0.115 nan 4.120 nan 0.000 0.276 125 V C 0.324 176.379 176.094 -0.066 0.000 1.030 125 V CA 1.019 63.274 62.300 -0.075 0.000 1.033 125 V CB -0.642 31.126 31.823 -0.092 0.000 0.993 125 V HN 0.524 8.701 8.190 -0.023 0.000 0.477 126 I N 1.612 122.135 120.570 -0.078 0.000 4.082 126 I HA 0.604 nan 4.170 nan 0.000 0.337 126 I C -0.704 175.395 176.117 -0.029 0.000 1.352 126 I CA -1.098 60.184 61.300 -0.029 0.000 1.097 126 I CB 0.941 38.935 38.000 -0.009 0.000 1.048 126 I HN 0.848 8.999 8.210 -0.099 0.000 0.393 127 G N -1.294 107.418 108.800 -0.148 0.000 2.427 127 G HA2 0.288 nan 3.960 nan 0.000 0.306 127 G HA3 0.288 nan 3.960 nan 0.000 0.306 127 G C -3.203 171.438 174.900 -0.431 0.000 1.280 127 G CA 0.646 45.681 45.100 -0.109 0.000 0.837 127 G HN -0.770 7.373 8.290 -0.245 0.000 0.482 128 H N -1.029 118.082 119.070 0.069 0.000 2.961 128 H HA 0.634 nan 4.556 nan 0.000 0.371 128 H C -1.471 173.932 175.328 0.125 0.000 1.190 128 H CA -0.936 55.166 56.048 0.091 0.000 1.138 128 H CB 4.167 33.973 29.762 0.074 0.000 1.816 128 H HN -0.249 8.125 8.280 0.157 0.000 0.551 129 A N 0.025 123.026 122.820 0.301 0.000 2.430 129 A HA 0.883 nan 4.320 nan 0.000 0.300 129 A C -2.575 175.268 177.584 0.432 0.000 1.124 129 A CA -1.365 50.866 52.037 0.324 0.000 0.766 129 A CB 3.230 22.404 19.000 0.290 0.000 1.328 129 A HN 1.014 9.365 8.150 0.335 0.000 0.424 130 L N -6.042 115.438 121.223 0.427 0.000 2.469 130 L HA 0.902 nan 4.340 nan 0.000 0.256 130 L C -2.366 174.776 176.870 0.453 0.000 1.006 130 L CA -1.175 53.935 54.840 0.449 0.000 0.832 130 L CB 3.632 45.895 42.059 0.340 0.000 1.421 130 L HN 0.385 8.834 8.230 0.364 0.000 0.410 131 A N -0.700 122.405 122.820 0.475 0.000 2.252 131 A HA 0.881 nan 4.320 nan 0.000 0.309 131 A C -2.261 175.490 177.584 0.278 0.000 1.285 131 A CA -1.109 51.120 52.037 0.320 0.000 0.900 131 A CB 0.778 19.948 19.000 0.283 0.000 1.157 131 A HN 0.766 9.090 8.150 0.458 0.101 0.536 132 M N 4.723 124.434 119.600 0.185 0.000 2.365 132 M HA 0.251 nan 4.480 nan 0.000 0.287 132 M C -1.290 175.020 176.300 0.015 0.000 1.154 132 M CA 0.169 55.560 55.300 0.152 0.000 0.941 132 M CB 4.085 36.791 32.600 0.177 0.000 1.704 132 M HN 0.885 9.258 8.290 0.139 0.000 0.479 133 E N 4.600 124.800 120.200 0.001 0.000 2.228 133 E HA -0.439 nan 4.350 nan 0.000 0.213 133 E C -0.140 176.419 176.600 -0.067 0.000 1.282 133 E CA 1.432 57.796 56.400 -0.061 0.000 0.707 133 E CB -2.548 27.058 29.700 -0.157 0.000 1.150 133 E HN 0.672 9.063 8.360 0.051 0.000 0.362 134 G N -5.545 103.236 108.800 -0.031 0.000 2.189 134 G HA2 -0.538 nan 3.960 nan 0.000 0.267 134 G HA3 -0.538 nan 3.960 nan 0.000 0.267 134 G C -1.234 173.650 174.900 -0.026 0.000 0.975 134 G CA 0.539 45.621 45.100 -0.030 0.000 0.644 134 G HN 0.575 8.857 8.290 -0.013 0.000 0.537 135 K N -2.163 118.229 120.400 -0.013 0.000 2.444 135 K HA 0.875 nan 4.320 nan 0.000 0.252 135 K C -2.646 173.990 176.600 0.060 0.000 0.993 135 K CA -1.673 54.622 56.287 0.013 0.000 0.847 135 K CB 4.451 36.964 32.500 0.022 0.000 1.340 135 K HN -0.527 7.535 8.250 -0.015 0.179 0.446 136 V N 0.765 120.725 119.914 0.076 0.000 2.459 136 V HA 0.868 nan 4.120 nan 0.000 0.295 136 V C -2.103 174.148 176.094 0.262 0.000 1.029 136 V CA -2.407 59.982 62.300 0.147 0.000 0.874 136 V CB 1.974 33.831 31.823 0.057 0.000 0.985 136 V HN 0.416 8.625 8.190 0.033 0.000 0.438 137 M N 5.698 125.474 119.600 0.294 0.000 2.550 137 M HA 0.956 nan 4.480 nan 0.000 0.292 137 M C -2.319 174.154 176.300 0.288 0.000 1.221 137 M CA -1.162 54.341 55.300 0.339 0.000 0.873 137 M CB 3.956 36.745 32.600 0.315 0.000 1.727 137 M HN 0.919 9.378 8.290 0.282 0.000 0.459 138 K N -2.552 118.001 120.400 0.255 0.000 2.509 138 K HA 0.735 nan 4.320 nan 0.000 0.266 138 K C -3.074 173.599 176.600 0.121 0.000 0.987 138 K CA -2.858 53.524 56.287 0.158 0.000 0.868 138 K CB 1.297 33.841 32.500 0.074 0.000 1.421 138 K HN 0.903 9.331 8.250 0.297 0.000 0.444 139 P HA 0.053 nan 4.420 nan 0.000 0.276 139 P C -0.210 177.054 177.300 -0.060 0.000 1.230 139 P CA -0.209 62.883 63.100 -0.014 0.000 0.776 139 P CB 0.086 31.658 31.700 -0.214 0.000 0.888 140 L N 4.923 126.176 121.223 0.049 0.000 2.131 140 L HA -0.317 nan 4.340 nan 0.000 0.210 140 L C 0.925 177.811 176.870 0.027 0.000 1.092 140 L CA 2.471 57.337 54.840 0.045 0.000 0.759 140 L CB 0.190 42.307 42.059 0.096 0.000 0.903 140 L HN 0.385 8.648 8.230 0.119 0.038 0.435 141 H N -4.182 114.913 119.070 0.042 0.000 2.521 141 H HA -0.152 nan 4.556 nan 0.000 0.286 141 H C 0.496 175.844 175.328 0.034 0.000 1.034 141 H CA 1.648 57.716 56.048 0.033 0.000 1.278 141 H CB -0.505 29.279 29.762 0.036 0.000 1.386 141 H HN -0.278 8.316 8.280 0.154 -0.222 0.567 142 V N 3.360 123.111 119.914 -0.271 0.000 2.372 142 V HA -0.064 nan 4.120 nan 0.000 0.261 142 V C -0.783 175.262 176.094 -0.082 0.000 1.055 142 V CA 0.019 62.222 62.300 -0.162 0.000 0.930 142 V CB -1.163 30.535 31.823 -0.210 0.000 1.031 142 V HN -0.526 7.395 8.190 -0.358 0.055 0.479 143 K N 9.456 129.836 120.400 -0.032 0.000 2.219 143 K HA 0.282 nan 4.320 nan 0.000 0.280 143 K C -0.536 176.035 176.600 -0.049 0.000 1.104 143 K CA -1.231 55.033 56.287 -0.038 0.000 0.925 143 K CB -1.695 30.799 32.500 -0.010 0.000 1.261 143 K HN 0.150 8.401 8.250 0.002 0.000 0.445 144 G N 0.845 109.599 108.800 -0.078 0.000 2.570 144 G HA2 0.334 nan 3.960 nan 0.000 0.310 144 G HA3 0.334 nan 3.960 nan 0.000 0.310 144 G C -1.863 172.976 174.900 -0.102 0.000 1.266 144 G CA 0.207 45.263 45.100 -0.074 0.000 0.825 144 G HN -0.655 7.573 8.290 -0.102 0.000 0.483 145 T N 2.831 117.335 114.554 -0.083 0.000 2.807 145 T HA 0.414 nan 4.350 nan 0.000 0.279 145 T C -0.117 174.543 174.700 -0.066 0.000 0.993 145 T CA -0.527 61.520 62.100 -0.088 0.000 0.970 145 T CB 1.835 70.671 68.868 -0.054 0.000 0.950 145 T HN 0.302 8.504 8.240 -0.064 0.000 0.441 146 I N 4.249 124.773 120.570 -0.076 0.000 2.618 146 I HA -0.148 nan 4.170 nan 0.000 0.284 146 I C -0.332 175.805 176.117 0.032 0.000 1.146 146 I CA 0.833 62.123 61.300 -0.016 0.000 1.425 146 I CB 0.579 38.562 38.000 -0.028 0.000 1.383 146 I HN 0.435 8.568 8.210 -0.127 0.000 0.562 147 D N 9.905 130.353 120.400 0.080 0.000 2.551 147 D HA -0.048 nan 4.640 nan 0.000 0.223 147 D C -1.864 174.541 176.300 0.175 0.000 1.144 147 D CA -0.108 53.950 54.000 0.096 0.000 1.025 147 D CB -1.118 39.733 40.800 0.086 0.000 1.085 147 D HN 0.383 8.711 8.370 0.098 0.101 0.506 148 H N 4.090 123.162 119.070 0.004 0.000 3.155 148 H HA 0.208 nan 4.556 nan 0.000 0.328 148 H C -1.694 173.618 175.328 -0.028 0.000 1.059 148 H CA -0.960 55.079 56.048 -0.015 0.000 1.378 148 H CB 2.901 32.577 29.762 -0.143 0.000 1.998 148 H HN -0.495 7.802 8.280 0.095 0.040 0.480 149 P HA -0.224 nan 4.420 nan 0.000 0.216 149 P C 0.204 177.503 177.300 -0.002 0.000 1.150 149 P CA 2.522 65.546 63.100 -0.128 0.000 0.843 149 P CB 0.327 31.912 31.700 -0.192 0.000 0.787 150 V N -3.166 116.818 119.914 0.118 0.000 2.341 150 V HA -0.105 nan 4.120 nan 0.000 0.240 150 V C 2.462 178.644 176.094 0.146 0.000 1.035 150 V CA 2.867 65.263 62.300 0.160 0.000 1.033 150 V CB 0.140 32.080 31.823 0.194 0.000 0.678 150 V HN -0.777 7.454 8.190 0.068 0.000 0.464 151 L N -1.148 120.187 121.223 0.186 0.000 2.081 151 L HA -0.441 nan 4.340 nan 0.000 0.212 151 L C 2.346 179.312 176.870 0.161 0.000 1.080 151 L CA 3.222 58.069 54.840 0.011 0.000 0.754 151 L CB -0.681 41.195 42.059 -0.304 0.000 0.893 151 L HN -0.509 8.034 8.230 0.522 0.000 0.433 152 S N -2.334 113.446 115.700 0.133 0.000 2.474 152 S HA -0.237 nan 4.470 nan 0.000 0.235 152 S C 1.290 175.978 174.600 0.147 0.000 0.997 152 S CA 2.362 60.628 58.200 0.111 0.000 0.949 152 S CB -0.103 63.125 63.200 0.046 0.000 0.766 152 S HN -0.298 8.076 8.310 0.129 0.014 0.517 153 K N -1.248 119.234 120.400 0.137 0.000 2.399 153 K HA 0.121 nan 4.320 nan 0.000 0.204 153 K C -0.422 176.238 176.600 0.101 0.000 1.023 153 K CA -1.063 55.287 56.287 0.104 0.000 1.127 153 K CB 0.116 32.648 32.500 0.054 0.000 0.856 153 K HN -0.270 7.881 8.250 0.120 0.171 0.514 154 L N -1.096 120.203 121.223 0.128 0.000 2.479 154 L HA -0.007 nan 4.340 nan 0.000 0.249 154 L C -0.790 176.051 176.870 -0.048 0.000 1.178 154 L CA -0.862 53.938 54.840 -0.068 0.000 0.811 154 L CB 0.797 42.664 42.059 -0.320 0.000 1.187 154 L HN -0.823 7.496 8.230 0.250 0.061 0.480 155 K N 1.243 121.536 120.400 -0.178 0.000 2.262 155 K HA -0.006 nan 4.320 nan 0.000 0.282 155 K C -1.091 175.356 176.600 -0.255 0.000 1.066 155 K CA -0.393 55.836 56.287 -0.096 0.000 0.901 155 K CB 0.425 32.877 32.500 -0.080 0.000 1.089 155 K HN 0.169 8.288 8.250 -0.219 0.000 0.476 156 F N 4.037 123.920 119.950 -0.111 0.000 2.421 156 F HA 0.298 nan 4.527 nan 0.000 0.337 156 F C -0.008 175.629 175.800 -0.272 0.000 1.105 156 F CA -0.735 57.152 58.000 -0.187 0.000 1.049 156 F CB 1.760 40.675 39.000 -0.143 0.000 1.139 156 F HN 0.101 8.565 8.300 0.273 0.000 0.479 157 T N 5.968 120.290 114.554 -0.387 0.000 2.859 157 T HA 0.363 nan 4.350 nan 0.000 0.281 157 T C -1.435 172.930 174.700 -0.559 0.000 1.005 157 T CA -0.702 61.095 62.100 -0.505 0.000 1.025 157 T CB 1.479 69.930 68.868 -0.695 0.000 0.977 157 T HN 0.819 8.688 8.240 -0.618 0.000 0.458 158 K N 3.508 123.786 120.400 -0.204 0.000 2.221 158 K HA 0.618 nan 4.320 nan 0.000 0.258 158 K C -1.178 175.480 176.600 0.096 0.000 0.944 158 K CA -1.312 54.953 56.287 -0.036 0.000 0.823 158 K CB 1.686 34.185 32.500 -0.002 0.000 1.113 158 K HN 0.261 8.433 8.250 -0.131 0.000 0.431 159 S N 3.202 119.038 115.700 0.226 0.000 2.577 159 S HA 0.333 nan 4.470 nan 0.000 0.294 159 S C 0.390 175.070 174.600 0.134 0.000 1.161 159 S CA -2.540 55.806 58.200 0.245 0.000 1.143 159 S CB 0.131 63.590 63.200 0.432 0.000 0.991 159 S HN 0.864 9.218 8.310 0.250 0.107 0.475 160 S N 9.533 125.265 115.700 0.053 0.000 2.453 160 S HA -0.096 nan 4.470 nan 0.000 0.231 160 S C 0.994 175.562 174.600 -0.053 0.000 1.005 160 S CA 2.282 60.490 58.200 0.014 0.000 0.949 160 S CB -0.136 63.064 63.200 -0.000 0.000 0.774 160 S HN 0.728 9.065 8.310 0.045 0.000 0.510 161 A N 1.552 124.285 122.820 -0.145 0.000 1.930 161 A HA -0.066 nan 4.320 nan 0.000 0.217 161 A C 0.699 177.987 177.584 -0.493 0.000 1.175 161 A CA 2.046 53.854 52.037 -0.381 0.000 0.627 161 A CB 0.045 18.686 19.000 -0.600 0.000 0.815 161 A HN 0.048 8.104 8.150 -0.098 0.035 0.443 162 Y N -5.075 115.235 120.300 0.016 0.000 2.584 162 Y HA 0.055 nan 4.550 nan 0.000 0.254 162 Y C -0.483 175.423 175.900 0.011 0.000 1.177 162 Y CA -2.073 56.014 58.100 -0.022 0.000 1.216 162 Y CB 0.271 38.695 38.460 -0.060 0.000 1.172 162 Y HN -0.669 7.577 8.280 -0.057 0.000 0.529 163 D N -1.599 118.880 120.400 0.132 0.000 2.723 163 D HA -0.353 nan 4.640 nan 0.000 0.236 163 D C -1.273 175.139 176.300 0.187 0.000 1.138 163 D CA 1.285 55.374 54.000 0.149 0.000 0.676 163 D CB -1.185 39.704 40.800 0.149 0.000 1.069 163 D HN -0.194 8.037 8.370 0.067 0.179 0.430 164 M N -7.564 112.175 119.600 0.230 0.000 2.531 164 M HA 0.701 nan 4.480 nan 0.000 0.286 164 M C -2.615 173.898 176.300 0.355 0.000 1.232 164 M CA -0.924 54.540 55.300 0.274 0.000 0.877 164 M CB 4.892 37.650 32.600 0.263 0.000 1.726 164 M HN -0.255 8.173 8.290 0.249 0.012 0.463 165 E N 0.299 120.694 120.200 0.325 0.000 2.210 165 E HA 0.915 nan 4.350 nan 0.000 0.266 165 E C -1.984 174.892 176.600 0.460 0.000 0.883 165 E CA -1.430 55.125 56.400 0.258 0.000 0.761 165 E CB 3.932 33.689 29.700 0.096 0.000 1.156 165 E HN 0.632 9.158 8.360 0.277 0.000 0.412 166 F N 0.812 120.961 119.950 0.330 0.000 2.631 166 F HA 1.031 nan 4.527 nan 0.000 0.308 166 F C -2.654 173.134 175.800 -0.021 0.000 1.097 166 F CA -2.531 55.609 58.000 0.233 0.000 0.952 166 F CB 3.695 42.770 39.000 0.125 0.000 1.307 166 F HN 0.669 8.678 8.300 -0.485 0.000 0.450 167 A N -2.326 120.366 122.820 -0.214 0.000 2.515 167 A HA 0.600 nan 4.320 nan 0.000 0.296 167 A C -2.186 175.266 177.584 -0.220 0.000 1.094 167 A CA -1.418 50.279 52.037 -0.567 0.000 0.718 167 A CB 3.593 21.692 19.000 -1.501 0.000 1.307 167 A HN 0.448 8.601 8.150 0.005 0.000 0.408 168 Q N 0.100 119.795 119.800 -0.174 0.000 2.288 168 Q HA 0.253 nan 4.340 nan 0.000 0.254 168 Q C 0.002 175.931 176.000 -0.118 0.000 0.932 168 Q CA -0.286 55.463 55.803 -0.089 0.000 0.902 168 Q CB 1.181 29.883 28.738 -0.060 0.000 1.203 168 Q HN 0.440 8.584 8.270 -0.211 0.000 0.415 169 L N 5.927 127.104 121.223 -0.077 0.000 2.452 169 L HA 0.192 nan 4.340 nan 0.000 0.267 169 L C -1.709 175.123 176.870 -0.063 0.000 1.188 169 L CA -1.471 53.324 54.840 -0.076 0.000 0.821 169 L CB -0.350 41.682 42.059 -0.045 0.000 1.102 169 L HN 0.339 8.432 8.230 -0.052 0.106 0.470 170 P HA 0.042 nan 4.420 nan 0.000 0.277 170 P C 0.578 177.863 177.300 -0.025 0.000 1.240 170 P CA -0.434 62.644 63.100 -0.038 0.000 0.798 170 P CB 0.413 32.097 31.700 -0.026 0.000 0.979 171 V N 1.878 121.781 119.914 -0.019 0.000 2.250 171 V HA -0.439 nan 4.120 nan 0.000 0.250 171 V C 1.667 177.756 176.094 -0.008 0.000 1.060 171 V CA 3.906 66.198 62.300 -0.013 0.000 1.030 171 V CB -0.663 31.154 31.823 -0.010 0.000 0.643 171 V HN 0.598 8.777 8.190 -0.020 0.000 0.445 172 N N -2.577 116.121 118.700 -0.002 0.000 2.626 172 N HA -0.162 nan 4.740 nan 0.000 0.193 172 N C 0.078 175.594 175.510 0.009 0.000 1.213 172 N CA 2.412 55.465 53.050 0.005 0.000 0.914 172 N CB -0.988 37.506 38.487 0.012 0.000 0.994 172 N HN 0.468 8.847 8.380 -0.003 0.000 0.447 173 M N -3.997 115.603 119.600 0.001 0.000 2.268 173 M HA 0.082 nan 4.480 nan 0.000 0.355 173 M C 0.302 176.598 176.300 -0.006 0.000 0.938 173 M CA 0.211 55.512 55.300 0.001 0.000 1.025 173 M CB 1.805 34.398 32.600 -0.011 0.000 1.773 173 M HN -0.062 8.006 8.290 -0.007 0.219 0.613 174 R N -0.068 120.425 120.500 -0.011 0.000 2.148 174 R HA -0.267 nan 4.340 nan 0.000 0.227 174 R C 1.133 177.425 176.300 -0.014 0.000 1.103 174 R CA 3.204 59.295 56.100 -0.013 0.000 0.983 174 R CB -0.030 30.261 30.300 -0.016 0.000 0.874 174 R HN -0.503 7.655 8.270 -0.010 0.105 0.451 175 S N -2.297 113.394 115.700 -0.015 0.000 2.461 175 S HA -0.119 nan 4.470 nan 0.000 0.228 175 S C 0.828 175.405 174.600 -0.038 0.000 1.005 175 S CA 1.813 60.000 58.200 -0.022 0.000 0.942 175 S CB -0.076 63.113 63.200 -0.017 0.000 0.776 175 S HN 0.177 8.480 8.310 -0.012 0.000 0.514 176 E N 3.300 123.479 120.200 -0.034 0.000 2.148 176 E HA -0.077 nan 4.350 nan 0.000 0.308 176 E C -1.765 174.786 176.600 -0.081 0.000 1.278 176 E CA -0.288 56.077 56.400 -0.059 0.000 1.368 176 E CB -1.465 28.228 29.700 -0.012 0.000 1.229 176 E HN -0.637 7.579 8.360 -0.017 0.133 0.494 177 A N -0.376 122.372 122.820 -0.120 0.000 2.594 177 A HA 0.405 nan 4.320 nan 0.000 0.295 177 A C -1.460 176.056 177.584 -0.114 0.000 1.071 177 A CA -0.653 51.323 52.037 -0.100 0.000 0.685 177 A CB 2.653 21.655 19.000 0.004 0.000 1.285 177 A HN -0.022 8.011 8.150 -0.116 0.047 0.405 178 F N 1.213 121.179 119.950 0.026 0.000 2.406 178 F HA 0.090 nan 4.527 nan 0.000 0.327 178 F C -0.143 175.669 175.800 0.020 0.000 1.153 178 F CA 0.495 58.510 58.000 0.024 0.000 1.218 178 F CB 1.450 40.474 39.000 0.040 0.000 1.215 178 F HN 0.687 8.975 8.300 0.160 0.108 0.570 179 T N 2.942 117.650 114.554 0.256 0.000 2.829 179 T HA 0.417 nan 4.350 nan 0.000 0.282 179 T C -1.873 172.904 174.700 0.128 0.000 0.990 179 T CA -0.173 62.010 62.100 0.138 0.000 1.028 179 T CB 0.908 69.827 68.868 0.085 0.000 0.951 179 T HN 0.355 8.779 8.240 0.308 0.000 0.460 180 Y N 6.930 127.228 120.300 -0.003 0.000 2.419 180 Y HA 0.470 nan 4.550 nan 0.000 0.328 180 Y C -1.398 174.512 175.900 0.016 0.000 1.162 180 Y CA -1.019 57.071 58.100 -0.018 0.000 1.174 180 Y CB 2.218 40.598 38.460 -0.133 0.000 1.228 180 Y HN 0.328 9.077 8.280 0.154 -0.376 0.473 181 T N 4.626 118.652 114.554 -0.880 0.000 2.971 181 T HA 0.411 nan 4.350 nan 0.000 0.304 181 T C -0.951 173.485 174.700 -0.440 0.000 1.038 181 T CA -1.208 60.648 62.100 -0.407 0.000 1.007 181 T CB 1.132 69.890 68.868 -0.184 0.000 1.055 181 T HN 0.328 7.601 8.240 -1.612 0.000 0.451 182 S N 3.540 119.196 115.700 -0.074 0.000 2.603 182 S HA -0.062 nan 4.470 nan 0.000 0.220 182 S C 0.290 174.541 174.600 -0.582 0.000 0.967 182 S CA 0.614 58.740 58.200 -0.122 0.000 0.920 182 S CB 0.221 63.456 63.200 0.057 0.000 0.773 182 S HN 0.406 8.718 8.310 0.004 0.000 0.529 183 E N 3.221 123.233 120.200 -0.314 0.000 2.003 183 E HA -0.035 nan 4.350 nan 0.000 0.279 183 E C -1.479 175.054 176.600 -0.112 0.000 1.132 183 E CA -0.026 56.248 56.400 -0.210 0.000 0.888 183 E CB -0.212 29.453 29.700 -0.057 0.000 1.056 183 E HN -0.894 7.295 8.360 -0.182 0.061 0.399 184 H N 5.115 124.185 119.070 0.001 0.000 2.423 184 H HA 0.376 nan 4.556 nan 0.000 0.237 184 H C -2.884 172.539 175.328 0.157 0.000 1.391 184 H CA -3.558 52.479 56.048 -0.020 0.000 1.453 184 H CB -0.622 28.853 29.762 -0.478 0.000 1.484 184 H HN -0.463 7.616 8.280 -0.334 0.000 0.505 185 P HA -0.021 nan 4.420 nan 0.000 0.272 185 P C -0.224 177.310 177.300 0.391 0.000 1.240 185 P CA -0.830 62.431 63.100 0.269 0.000 0.791 185 P CB 0.695 32.490 31.700 0.158 0.000 0.978 186 E N -0.858 119.487 120.200 0.241 0.000 2.415 186 E HA -0.215 nan 4.350 nan 0.000 0.262 186 E C 0.117 176.786 176.600 0.115 0.000 1.038 186 E CA 1.036 57.524 56.400 0.147 0.000 0.921 186 E CB 0.269 29.948 29.700 -0.035 0.000 0.950 186 E HN 0.186 8.638 8.360 0.152 0.000 0.438 187 G N 2.338 111.166 108.800 0.046 0.000 2.347 187 G HA2 -0.012 nan 3.960 nan 0.000 0.224 187 G HA3 -0.012 nan 3.960 nan 0.000 0.224 187 G C -2.904 171.869 174.900 -0.212 0.000 1.318 187 G CA -0.247 44.819 45.100 -0.057 0.000 1.016 187 G HN 0.351 8.659 8.290 0.030 0.000 0.469 188 F N 1.441 121.364 119.950 -0.046 0.000 2.508 188 F HA 0.741 nan 4.527 nan 0.000 0.325 188 F C -0.771 174.888 175.800 -0.235 0.000 1.090 188 F CA -0.919 57.084 58.000 0.004 0.000 0.945 188 F CB 3.654 42.667 39.000 0.021 0.000 1.156 188 F HN -0.058 8.287 8.300 0.074 0.000 0.463 189 Y N 0.042 120.531 120.300 0.315 0.000 2.753 189 Y HA 0.334 nan 4.550 nan 0.000 0.324 189 Y C -1.356 174.676 175.900 0.221 0.000 1.147 189 Y CA -1.488 56.742 58.100 0.217 0.000 1.173 189 Y CB 3.686 42.249 38.460 0.172 0.000 1.361 189 Y HN 0.898 9.394 8.280 0.542 0.110 0.545 190 N N -1.889 117.014 118.700 0.338 0.000 2.272 190 N HA 0.718 nan 4.740 nan 0.000 0.305 190 N C -2.097 173.621 175.510 0.347 0.000 1.103 190 N CA -0.431 52.792 53.050 0.288 0.000 0.791 190 N CB 3.358 41.953 38.487 0.179 0.000 1.356 190 N HN 0.316 8.914 8.380 0.363 0.000 0.486 191 W N 1.275 122.616 121.300 0.068 0.000 3.005 191 W HA 0.482 nan 4.660 nan 0.000 0.343 191 W C -0.574 175.962 176.519 0.028 0.000 1.243 191 W CA -0.920 56.452 57.345 0.045 0.000 1.186 191 W CB 0.776 30.278 29.460 0.070 0.000 1.453 191 W HN 0.588 9.034 8.180 0.445 0.000 0.575 192 H N 2.941 121.757 119.070 -0.423 0.000 2.437 192 H HA -0.426 nan 4.556 nan 0.000 0.296 192 H C -0.191 174.585 175.328 -0.920 0.000 1.121 192 H CA 3.196 58.811 56.048 -0.721 0.000 1.255 192 H CB 0.056 29.277 29.762 -0.901 0.000 1.366 192 H HN 0.770 9.025 8.280 -0.042 0.000 0.512 193 H N -4.941 113.457 119.070 -1.120 0.000 2.549 193 H HA 0.067 nan 4.556 nan 0.000 0.279 193 H C -0.135 175.090 175.328 -0.171 0.000 1.018 193 H CA 0.473 56.134 56.048 -0.646 0.000 1.175 193 H CB -0.074 29.341 29.762 -0.577 0.000 1.485 193 H HN -0.238 6.738 8.280 -2.113 0.036 0.543 194 G N -1.743 107.085 108.800 0.046 0.000 2.250 194 G HA2 -0.191 nan 3.960 nan 0.000 0.196 194 G HA3 -0.191 nan 3.960 nan 0.000 0.196 194 G C -2.807 172.319 174.900 0.378 0.000 1.308 194 G CA -0.450 44.770 45.100 0.199 0.000 1.207 194 G HN -0.215 7.868 8.290 -0.075 0.162 0.505 195 A N 0.937 123.951 122.820 0.324 0.000 2.327 195 A HA 0.644 nan 4.320 nan 0.000 0.283 195 A C -0.453 177.387 177.584 0.427 0.000 1.127 195 A CA -0.810 51.442 52.037 0.358 0.000 0.810 195 A CB 0.864 20.000 19.000 0.227 0.000 1.066 195 A HN 0.079 8.380 8.150 0.251 0.000 0.492 196 V N 2.149 122.324 119.914 0.434 0.000 2.443 196 V HA 0.228 nan 4.120 nan 0.000 0.293 196 V C -1.525 174.789 176.094 0.368 0.000 1.021 196 V CA -0.749 61.727 62.300 0.294 0.000 0.848 196 V CB 2.063 33.954 31.823 0.114 0.000 0.998 196 V HN 0.456 8.837 8.190 0.482 0.099 0.424 197 Q N 7.395 127.303 119.800 0.180 0.000 2.293 197 Q HA 0.455 nan 4.340 nan 0.000 0.251 197 Q C -2.034 173.977 176.000 0.018 0.000 0.930 197 Q CA -0.800 54.873 55.803 -0.217 0.000 0.893 197 Q CB 2.827 31.322 28.738 -0.405 0.000 1.215 197 Q HN 0.474 8.859 8.270 0.192 0.000 0.425 198 Y N 8.562 128.760 120.300 -0.171 0.000 2.338 198 Y HA 0.490 nan 4.550 nan 0.000 0.328 198 Y C -2.600 173.144 175.900 -0.259 0.000 0.965 198 Y CA -1.889 56.035 58.100 -0.292 0.000 1.208 198 Y CB 1.840 40.124 38.460 -0.293 0.000 1.132 198 Y HN 0.777 9.010 8.280 -0.079 0.000 0.469 199 S N 6.499 121.778 115.700 -0.702 0.000 2.533 199 S HA 0.373 nan 4.470 nan 0.000 0.271 199 S C -0.037 174.254 174.600 -0.515 0.000 1.143 199 S CA -0.802 57.079 58.200 -0.533 0.000 0.891 199 S CB 1.597 64.610 63.200 -0.311 0.000 1.105 199 S HN 0.676 8.587 8.310 -0.666 0.000 0.468 200 G N 7.999 116.551 108.800 -0.413 0.000 2.258 200 G HA2 -0.414 nan 3.960 nan 0.000 0.274 200 G HA3 -0.414 nan 3.960 nan 0.000 0.274 200 G C 0.055 174.747 174.900 -0.346 0.000 1.021 200 G CA 0.914 45.833 45.100 -0.302 0.000 0.798 200 G HN 0.699 9.081 8.290 -0.368 -0.313 0.507 201 G N -2.857 105.604 108.800 -0.567 0.000 2.148 201 G HA2 -0.506 nan 3.960 nan 0.000 0.254 201 G HA3 -0.506 nan 3.960 nan 0.000 0.254 201 G C -0.924 173.772 174.900 -0.339 0.000 0.981 201 G CA -0.066 44.779 45.100 -0.425 0.000 0.670 201 G HN 0.477 8.273 8.290 -0.789 0.020 0.528 202 R N -1.221 118.989 120.500 -0.483 0.000 2.686 202 R HA 0.328 nan 4.340 nan 0.000 0.283 202 R C -1.812 174.356 176.300 -0.221 0.000 0.978 202 R CA -1.352 54.606 56.100 -0.236 0.000 0.897 202 R CB 3.369 33.583 30.300 -0.143 0.000 1.192 202 R HN -0.499 7.204 8.270 -0.666 0.168 0.457 203 F N 2.041 122.015 119.950 0.040 0.000 2.405 203 F HA 0.565 nan 4.527 nan 0.000 0.355 203 F C -0.836 174.923 175.800 -0.067 0.000 1.121 203 F CA -0.241 57.769 58.000 0.016 0.000 1.112 203 F CB 1.111 40.061 39.000 -0.083 0.000 1.126 203 F HN 0.563 8.975 8.300 0.186 0.000 0.481 204 T N 0.971 115.595 114.554 0.117 0.000 2.901 204 T HA 0.959 nan 4.350 nan 0.000 0.293 204 T C -1.793 172.956 174.700 0.081 0.000 1.084 204 T CA -2.328 59.808 62.100 0.060 0.000 1.008 204 T CB 2.939 71.827 68.868 0.033 0.000 1.170 204 T HN 0.827 9.146 8.240 0.132 0.000 0.509 205 I N -6.678 113.948 120.570 0.092 0.000 3.195 205 I HA 0.825 nan 4.170 nan 0.000 0.313 205 I C -2.817 173.396 176.117 0.160 0.000 1.237 205 I CA -3.482 57.907 61.300 0.148 0.000 0.963 205 I CB 2.289 40.376 38.000 0.145 0.000 1.278 205 I HN 0.190 8.452 8.210 0.086 0.000 0.460 206 P HA 0.047 nan 4.420 nan 0.000 0.269 206 P C -1.460 175.916 177.300 0.127 0.000 1.215 206 P CA -0.463 62.719 63.100 0.138 0.000 0.780 206 P CB 0.354 32.133 31.700 0.131 0.000 0.898 207 R N 3.008 123.566 120.500 0.098 0.000 2.594 207 R HA -0.310 nan 4.340 nan 0.000 0.272 207 R C 1.015 177.355 176.300 0.066 0.000 1.074 207 R CA 1.351 57.505 56.100 0.088 0.000 1.105 207 R CB 0.513 30.854 30.300 0.069 0.000 1.008 207 R HN 0.155 8.477 8.270 0.087 0.000 0.472 208 G N 2.783 111.612 108.800 0.048 0.000 2.148 208 G HA2 -0.439 nan 3.960 nan 0.000 0.254 208 G HA3 -0.439 nan 3.960 nan 0.000 0.254 208 G C -0.789 174.094 174.900 -0.028 0.000 0.981 208 G CA 0.517 45.620 45.100 0.005 0.000 0.670 208 G HN 0.711 9.039 8.290 0.063 0.000 0.528 209 V N -1.028 118.882 119.914 -0.008 0.000 2.627 209 V HA 0.154 nan 4.120 nan 0.000 0.239 209 V C 0.425 176.376 176.094 -0.238 0.000 1.077 209 V CA 1.611 63.878 62.300 -0.056 0.000 1.103 209 V CB 1.234 33.134 31.823 0.128 0.000 0.802 209 V HN -0.342 7.833 8.190 0.047 0.043 0.482 210 G N -1.953 106.782 108.800 -0.108 0.000 2.451 210 G HA2 0.357 nan 3.960 nan 0.000 0.303 210 G HA3 0.357 nan 3.960 nan 0.000 0.303 210 G C -1.928 172.335 174.900 -1.062 0.000 1.166 210 G CA -0.815 44.025 45.100 -0.433 0.000 0.884 210 G HN -0.117 8.202 8.290 0.049 0.000 0.514 211 G N -1.926 105.976 108.800 -1.497 0.000 2.428 211 G HA2 0.177 nan 3.960 nan 0.000 0.305 211 G HA3 0.177 nan 3.960 nan 0.000 0.305 211 G C -2.638 171.731 174.900 -0.884 0.000 1.260 211 G CA -0.003 44.283 45.100 -1.356 0.000 0.853 211 G HN 0.013 7.866 8.290 -1.257 -0.318 0.480 212 R N 0.051 120.319 120.500 -0.388 0.000 2.485 212 R HA -0.315 nan 4.340 nan 0.000 0.304 212 R C 0.081 176.384 176.300 0.005 0.000 0.934 212 R CA 2.434 58.503 56.100 -0.051 0.000 1.102 212 R CB -0.470 29.826 30.300 -0.007 0.000 0.906 212 R HN 0.280 8.344 8.270 -0.344 0.000 0.407 213 G N 6.354 115.237 108.800 0.137 0.000 2.259 213 G HA2 -0.337 nan 3.960 nan 0.000 0.217 213 G HA3 -0.337 nan 3.960 nan 0.000 0.217 213 G C 0.118 175.201 174.900 0.305 0.000 1.001 213 G CA 0.150 45.348 45.100 0.164 0.000 0.627 213 G HN 0.625 8.943 8.290 0.225 0.107 0.501 214 D N 1.348 121.939 120.400 0.318 0.000 2.363 214 D HA -0.007 nan 4.640 nan 0.000 0.220 214 D C -0.218 176.435 176.300 0.588 0.000 0.994 214 D CA 1.474 55.748 54.000 0.456 0.000 0.890 214 D CB -0.148 40.954 40.800 0.503 0.000 0.906 214 D HN 0.100 8.522 8.370 0.203 0.070 0.530 215 S N -2.593 113.437 115.700 0.551 0.000 2.562 215 S HA -0.065 nan 4.470 nan 0.000 0.281 215 S C 1.124 175.918 174.600 0.324 0.000 1.333 215 S CA 0.987 59.445 58.200 0.430 0.000 1.052 215 S CB 0.244 63.686 63.200 0.404 0.000 0.884 215 S HN -0.548 8.024 8.310 0.521 0.051 0.506 216 G N 5.336 114.288 108.800 0.254 0.000 2.232 216 G HA2 -0.426 nan 3.960 nan 0.000 0.226 216 G HA3 -0.426 nan 3.960 nan 0.000 0.226 216 G C -0.734 174.301 174.900 0.225 0.000 0.996 216 G CA -0.090 45.148 45.100 0.231 0.000 0.626 216 G HN 0.983 9.414 8.290 0.234 0.000 0.509 217 R N 1.234 121.869 120.500 0.225 0.000 2.543 217 R HA 0.291 nan 4.340 nan 0.000 0.277 217 R C -2.409 173.979 176.300 0.147 0.000 1.074 217 R CA -1.436 54.748 56.100 0.140 0.000 1.076 217 R CB -0.163 30.250 30.300 0.189 0.000 0.993 217 R HN -0.608 7.755 8.270 0.297 0.086 0.459 218 P HA 0.665 nan 4.420 nan 0.000 0.285 218 P C -1.651 175.650 177.300 0.002 0.000 1.280 218 P CA -1.256 61.822 63.100 -0.036 0.000 0.862 218 P CB 1.637 33.203 31.700 -0.223 0.000 1.153 219 I N -1.084 119.415 120.570 -0.119 0.000 2.433 219 I HA 0.480 nan 4.170 nan 0.000 0.292 219 I C -0.991 175.047 176.117 -0.130 0.000 1.001 219 I CA -1.068 60.149 61.300 -0.139 0.000 1.119 219 I CB 2.738 40.438 38.000 -0.500 0.000 1.289 219 I HN 0.242 8.347 8.210 -0.175 0.000 0.438 220 M N 5.340 124.948 119.600 0.013 0.000 2.644 220 M HA 0.718 nan 4.480 nan 0.000 0.304 220 M C -1.848 174.587 176.300 0.226 0.000 1.215 220 M CA -1.361 53.964 55.300 0.042 0.000 0.871 220 M CB 4.148 36.748 32.600 0.000 0.000 1.740 220 M HN 0.901 9.141 8.290 0.097 0.108 0.464 221 D N 0.352 120.881 120.400 0.216 0.000 2.478 221 D HA 0.133 nan 4.640 nan 0.000 0.269 221 D C 1.162 177.520 176.300 0.096 0.000 1.232 221 D CA -1.132 52.999 54.000 0.220 0.000 1.059 221 D CB 0.564 41.495 40.800 0.220 0.000 1.104 221 D HN 0.663 9.107 8.370 0.124 0.000 0.566 222 N N -0.995 117.728 118.700 0.039 0.000 2.381 222 N HA -0.154 nan 4.740 nan 0.000 0.182 222 N C 0.747 176.283 175.510 0.043 0.000 1.025 222 N CA 2.584 55.654 53.050 0.033 0.000 0.888 222 N CB -0.511 37.980 38.487 0.007 0.000 0.965 222 N HN 0.359 8.741 8.380 0.002 0.000 0.438 223 S N -3.126 112.603 115.700 0.048 0.000 2.607 223 S HA -0.005 nan 4.470 nan 0.000 0.224 223 S C 0.851 175.493 174.600 0.069 0.000 0.969 223 S CA 0.727 58.956 58.200 0.049 0.000 0.927 223 S CB 0.201 63.426 63.200 0.043 0.000 0.772 223 S HN -0.649 7.776 8.310 0.050 -0.086 0.533 224 G N 0.887 109.737 108.800 0.084 0.000 2.179 224 G HA2 -0.388 nan 3.960 nan 0.000 0.260 224 G HA3 -0.388 nan 3.960 nan 0.000 0.260 224 G C -0.603 174.380 174.900 0.139 0.000 0.977 224 G CA 0.423 45.598 45.100 0.125 0.000 0.641 224 G HN -0.171 8.006 8.290 0.078 0.159 0.533 225 R N -0.167 120.380 120.500 0.080 0.000 2.410 225 R HA 0.209 nan 4.340 nan 0.000 0.288 225 R C -0.559 175.710 176.300 -0.052 0.000 1.051 225 R CA -0.497 55.625 56.100 0.037 0.000 1.021 225 R CB 1.214 31.515 30.300 0.002 0.000 1.032 225 R HN -0.456 8.049 8.270 0.070 -0.192 0.481 226 V N 3.071 122.916 119.914 -0.115 0.000 2.686 226 V HA 0.344 nan 4.120 nan 0.000 0.295 226 V C 0.229 176.139 176.094 -0.306 0.000 1.055 226 V CA 1.701 63.897 62.300 -0.174 0.000 1.050 226 V CB -0.042 31.718 31.823 -0.106 0.000 0.984 226 V HN 0.230 8.393 8.190 -0.045 0.000 0.482 227 V N -0.944 118.810 119.914 -0.266 0.000 3.612 227 V HA 0.624 nan 4.120 nan 0.000 0.268 227 V C -1.322 174.677 176.094 -0.158 0.000 1.365 227 V CA -0.355 61.719 62.300 -0.376 0.000 1.044 227 V CB 1.794 33.344 31.823 -0.455 0.000 0.820 227 V HN 0.956 9.011 8.190 -0.226 0.000 0.444 228 A N -1.419 121.313 122.820 -0.146 0.000 2.586 228 A HA 0.667 nan 4.320 nan 0.000 0.291 228 A C -3.198 174.321 177.584 -0.109 0.000 1.062 228 A CA 0.177 52.123 52.037 -0.151 0.000 0.666 228 A CB 2.897 21.512 19.000 -0.641 0.000 1.281 228 A HN -0.659 7.378 8.150 -0.189 0.000 0.421 229 I N -1.174 119.357 120.570 -0.065 0.000 2.509 229 I HA 0.587 nan 4.170 nan 0.000 0.293 229 I C -0.892 175.190 176.117 -0.059 0.000 1.020 229 I CA -1.567 59.731 61.300 -0.005 0.000 1.088 229 I CB 3.342 41.404 38.000 0.104 0.000 1.267 229 I HN 0.109 8.264 8.210 -0.090 0.000 0.430 230 V N 5.695 125.605 119.914 -0.006 0.000 2.530 230 V HA 0.290 nan 4.120 nan 0.000 0.282 230 V C -0.158 175.977 176.094 0.068 0.000 1.048 230 V CA 0.742 63.035 62.300 -0.012 0.000 0.997 230 V CB -0.424 31.452 31.823 0.089 0.000 0.987 230 V HN 0.656 8.881 8.190 0.059 0.000 0.477 231 L N 3.443 124.653 121.223 -0.021 0.000 2.609 231 L HA 0.490 nan 4.340 nan 0.000 0.230 231 L C -0.137 176.695 176.870 -0.064 0.000 1.064 231 L CA 0.287 55.173 54.840 0.077 0.000 0.873 231 L CB 1.363 43.440 42.059 0.029 0.000 1.139 231 L HN 0.928 9.079 8.230 -0.131 0.000 0.490 232 G N -4.911 103.607 108.800 -0.470 0.000 2.335 232 G HA2 0.200 nan 3.960 nan 0.000 0.291 232 G HA3 0.200 nan 3.960 nan 0.000 0.291 232 G C -2.471 171.489 174.900 -1.567 0.000 1.261 232 G CA 0.611 45.002 45.100 -1.181 0.000 0.871 232 G HN -0.742 7.278 8.290 -0.450 0.000 0.491 233 G N -3.216 104.714 108.800 -1.451 0.000 2.698 233 G HA2 0.693 nan 3.960 nan 0.000 0.293 233 G HA3 0.693 nan 3.960 nan 0.000 0.293 233 G C -3.164 171.599 174.900 -0.228 0.000 1.437 233 G CA -0.283 44.390 45.100 -0.713 0.000 0.852 233 G HN 0.026 7.531 8.290 -1.307 0.000 0.499 234 A N 0.616 123.375 122.820 -0.101 0.000 2.287 234 A HA 0.509 nan 4.320 nan 0.000 0.317 234 A C -1.688 175.918 177.584 0.037 0.000 1.220 234 A CA -2.029 49.991 52.037 -0.028 0.000 0.835 234 A CB 2.298 21.269 19.000 -0.049 0.000 1.180 234 A HN 0.800 8.772 8.150 -0.108 0.113 0.500 235 D N 4.399 124.840 120.400 0.067 0.000 2.398 235 D HA -0.115 nan 4.640 nan 0.000 0.250 235 D C -0.495 175.833 176.300 0.046 0.000 1.287 235 D CA 0.411 54.458 54.000 0.079 0.000 0.992 235 D CB -0.507 40.343 40.800 0.083 0.000 1.071 235 D HN 0.453 8.863 8.370 0.066 0.000 0.514 236 E N 5.332 125.557 120.200 0.041 0.000 2.405 236 E HA 0.152 nan 4.350 nan 0.000 0.214 236 E C -0.311 176.306 176.600 0.027 0.000 1.101 236 E CA -0.963 55.452 56.400 0.025 0.000 1.254 236 E CB -0.197 29.510 29.700 0.012 0.000 1.240 236 E HN -0.203 8.188 8.360 0.051 0.000 0.439 237 G N 1.161 109.981 108.800 0.034 0.000 2.578 237 G HA2 -0.318 nan 3.960 nan 0.000 0.232 237 G HA3 -0.318 nan 3.960 nan 0.000 0.232 237 G C 0.163 175.086 174.900 0.040 0.000 1.176 237 G CA 0.128 45.247 45.100 0.032 0.000 0.968 237 G HN -0.654 7.756 8.290 0.039 -0.096 0.583 238 T N 0.966 115.543 114.554 0.038 0.000 2.867 238 T HA -0.223 nan 4.350 nan 0.000 0.268 238 T C 0.349 175.085 174.700 0.060 0.000 1.057 238 T CA 1.702 63.829 62.100 0.046 0.000 1.136 238 T CB -0.006 68.887 68.868 0.042 0.000 0.874 238 T HN 0.270 8.529 8.240 0.032 0.000 0.466 239 R N -0.415 120.120 120.500 0.058 0.000 2.637 239 R HA 0.576 nan 4.340 nan 0.000 0.291 239 R C -0.761 175.581 176.300 0.070 0.000 0.963 239 R CA -1.312 54.830 56.100 0.071 0.000 0.901 239 R CB 2.764 33.100 30.300 0.061 0.000 1.160 239 R HN -0.465 7.811 8.270 0.047 0.022 0.457 240 T N 4.243 118.854 114.554 0.095 0.000 2.767 240 T HA 0.377 nan 4.350 nan 0.000 0.288 240 T C -1.285 173.450 174.700 0.059 0.000 0.963 240 T CA -0.072 62.091 62.100 0.105 0.000 1.019 240 T CB 0.979 69.971 68.868 0.207 0.000 0.923 240 T HN 0.441 8.747 8.240 0.110 0.000 0.468 241 A N 7.145 129.973 122.820 0.015 0.000 2.289 241 A HA 0.800 nan 4.320 nan 0.000 0.298 241 A C -1.512 176.023 177.584 -0.082 0.000 1.208 241 A CA -1.585 50.440 52.037 -0.021 0.000 0.845 241 A CB 1.000 19.982 19.000 -0.030 0.000 1.125 241 A HN 0.672 8.832 8.150 0.017 0.000 0.517 242 L N 3.105 124.274 121.223 -0.090 0.000 2.326 242 L HA 0.197 nan 4.340 nan 0.000 0.278 242 L C -0.739 176.026 176.870 -0.174 0.000 1.092 242 L CA -0.832 53.885 54.840 -0.205 0.000 0.810 242 L CB 0.587 42.514 42.059 -0.221 0.000 1.153 242 L HN 0.426 8.641 8.230 -0.025 0.000 0.439 243 S N 2.537 118.074 115.700 -0.271 0.000 2.465 243 S HA 0.311 nan 4.470 nan 0.000 0.279 243 S C -1.414 173.083 174.600 -0.171 0.000 1.201 243 S CA -0.260 57.823 58.200 -0.194 0.000 1.053 243 S CB 0.450 63.512 63.200 -0.230 0.000 0.953 243 S HN 0.237 8.172 8.310 -0.420 0.123 0.488 244 V N 1.546 121.394 119.914 -0.111 0.000 3.130 244 V HA 0.935 nan 4.120 nan 0.000 0.310 244 V C -2.274 173.738 176.094 -0.137 0.000 1.158 244 V CA -2.479 59.745 62.300 -0.128 0.000 1.029 244 V CB 4.262 35.992 31.823 -0.155 0.000 1.057 244 V HN 0.249 8.393 8.190 -0.078 0.000 0.436 245 V N 1.621 121.420 119.914 -0.193 0.000 2.448 245 V HA 0.758 nan 4.120 nan 0.000 0.295 245 V C -1.134 174.675 176.094 -0.474 0.000 1.025 245 V CA -1.235 60.845 62.300 -0.367 0.000 0.859 245 V CB 1.433 33.022 31.823 -0.389 0.000 0.988 245 V HN 0.415 8.505 8.190 -0.165 0.000 0.431 246 T N 1.989 116.195 114.554 -0.580 0.000 2.804 246 T HA 0.760 nan 4.350 nan 0.000 0.290 246 T C -2.000 172.315 174.700 -0.641 0.000 1.099 246 T CA -1.995 59.928 62.100 -0.295 0.000 1.011 246 T CB 3.488 72.410 68.868 0.091 0.000 1.291 246 T HN 0.628 8.518 8.240 -0.583 0.000 0.523 247 W N -1.022 120.221 121.300 -0.096 0.000 3.022 247 W HA 0.483 nan 4.660 nan 0.000 0.335 247 W C -1.265 175.284 176.519 0.050 0.000 1.133 247 W CA -0.525 56.720 57.345 -0.167 0.000 1.219 247 W CB 4.223 33.428 29.460 -0.425 0.000 1.409 247 W HN -0.153 8.359 8.180 0.554 0.000 0.507 248 N N -0.730 118.080 118.700 0.183 0.000 2.364 248 N HA 0.177 nan 4.740 nan 0.000 0.264 248 N C 1.536 177.126 175.510 0.133 0.000 1.263 248 N CA -0.860 52.267 53.050 0.129 0.000 0.959 248 N CB 1.604 40.127 38.487 0.059 0.000 1.204 248 N HN 0.327 8.774 8.380 0.111 0.000 0.550 249 S N -1.712 114.031 115.700 0.073 0.000 2.442 249 S HA -0.200 nan 4.470 nan 0.000 0.236 249 S C 0.402 175.032 174.600 0.050 0.000 1.007 249 S CA 3.240 61.474 58.200 0.057 0.000 0.965 249 S CB -0.332 62.882 63.200 0.024 0.000 0.773 249 S HN 0.381 8.717 8.310 0.044 0.000 0.504 250 K N -0.368 120.060 120.400 0.046 0.000 2.444 250 K HA 0.025 nan 4.320 nan 0.000 0.193 250 K C 0.301 176.924 176.600 0.039 0.000 1.024 250 K CA -0.724 55.583 56.287 0.034 0.000 1.077 250 K CB -1.403 31.113 32.500 0.027 0.000 0.833 250 K HN -0.634 7.614 8.250 0.048 0.031 0.517 251 G N -0.504 108.336 108.800 0.067 0.000 2.179 251 G HA2 -0.410 nan 3.960 nan 0.000 0.260 251 G HA3 -0.410 nan 3.960 nan 0.000 0.260 251 G C -1.323 173.665 174.900 0.147 0.000 0.977 251 G CA 0.150 45.295 45.100 0.074 0.000 0.641 251 G HN -0.247 7.896 8.290 0.088 0.200 0.533 252 K N 1.170 121.620 120.400 0.084 0.000 2.416 252 K HA -0.015 nan 4.320 nan 0.000 0.283 252 K C -0.339 176.190 176.600 -0.119 0.000 1.037 252 K CA 0.206 56.496 56.287 0.005 0.000 0.995 252 K CB 0.735 33.230 32.500 -0.008 0.000 0.938 252 K HN -0.359 7.858 8.250 0.066 0.072 0.475 253 T N 5.793 120.118 114.554 -0.382 0.000 2.884 253 T HA 0.217 nan 4.350 nan 0.000 0.298 253 T C -0.248 173.952 174.700 -0.833 0.000 0.998 253 T CA 0.840 62.337 62.100 -1.005 0.000 1.124 253 T CB 0.131 68.149 68.868 -1.416 0.000 0.931 253 T HN 0.192 8.240 8.240 -0.320 0.000 0.531 254 I N 5.758 125.897 120.570 -0.719 0.000 2.499 254 I HA 0.218 nan 4.170 nan 0.000 0.288 254 I C -2.057 173.906 176.117 -0.256 0.000 1.048 254 I CA -0.480 60.631 61.300 -0.315 0.000 1.062 254 I CB 4.040 41.936 38.000 -0.174 0.000 1.238 254 I HN 0.785 8.418 8.210 -0.962 0.000 0.426 255 K N 7.486 127.863 120.400 -0.039 0.000 2.367 255 K HA 0.458 nan 4.320 nan 0.000 0.263 255 K C -0.649 175.940 176.600 -0.019 0.000 1.000 255 K CA -0.986 55.290 56.287 -0.018 0.000 0.891 255 K CB 1.129 33.689 32.500 0.101 0.000 1.117 255 K HN 0.409 8.701 8.250 0.071 0.000 0.443 256 T N 9.497 124.028 114.554 -0.039 0.000 2.743 256 T HA 0.337 nan 4.350 nan 0.000 0.292 256 T C -1.595 173.078 174.700 -0.045 0.000 0.972 256 T CA -0.022 62.062 62.100 -0.026 0.000 0.967 256 T CB 1.133 70.002 68.868 0.002 0.000 0.926 256 T HN 0.260 8.464 8.240 -0.059 0.000 0.459 257 T N 9.213 123.737 114.554 -0.049 0.000 2.934 257 T HA 0.478 nan 4.350 nan 0.000 0.328 257 T C -2.379 172.282 174.700 -0.066 0.000 1.068 257 T CA -2.118 59.939 62.100 -0.071 0.000 1.018 257 T CB 0.463 69.287 68.868 -0.073 0.000 1.009 257 T HN 0.249 8.466 8.240 -0.039 0.000 0.471 258 P HA 0.011 nan 4.420 nan 0.000 0.269 258 P C -1.255 176.009 177.300 -0.059 0.000 1.209 258 P CA -0.439 62.625 63.100 -0.061 0.000 0.776 258 P CB 0.546 32.207 31.700 -0.065 0.000 0.876 259 E N 2.520 122.693 120.200 -0.046 0.000 2.413 259 E HA -0.250 nan 4.350 nan 0.000 0.263 259 E C 0.969 177.546 176.600 -0.039 0.000 1.015 259 E CA 1.362 57.738 56.400 -0.040 0.000 0.916 259 E CB 0.115 29.797 29.700 -0.030 0.000 0.947 259 E HN 0.383 8.719 8.360 -0.041 0.000 0.440 260 G N 3.598 112.375 108.800 -0.038 0.000 2.159 260 G HA2 -0.265 nan 3.960 nan 0.000 0.256 260 G HA3 -0.265 nan 3.960 nan 0.000 0.256 260 G C -0.182 174.693 174.900 -0.042 0.000 0.977 260 G CA -0.147 44.936 45.100 -0.030 0.000 0.652 260 G HN 0.360 8.626 8.290 -0.039 0.000 0.531 261 T N 2.332 116.842 114.554 -0.074 0.000 2.916 261 T HA -0.184 nan 4.350 nan 0.000 0.303 261 T C -0.330 174.301 174.700 -0.115 0.000 1.025 261 T CA 1.858 63.883 62.100 -0.124 0.000 1.142 261 T CB 0.291 69.058 68.868 -0.169 0.000 0.947 261 T HN -0.518 7.633 8.240 -0.073 0.045 0.544 262 E N 6.514 126.638 120.200 -0.127 0.000 2.176 262 E HA 0.321 nan 4.350 nan 0.000 0.267 262 E C -0.983 175.514 176.600 -0.173 0.000 0.893 262 E CA -1.517 54.844 56.400 -0.065 0.000 0.761 262 E CB 3.157 32.901 29.700 0.074 0.000 1.133 262 E HN 0.468 8.626 8.360 -0.161 0.105 0.409 263 E N 3.273 123.368 120.200 -0.175 0.000 2.392 263 E HA -0.124 nan 4.350 nan 0.000 0.264 263 E C -0.457 176.202 176.600 0.098 0.000 1.024 263 E CA 0.821 57.058 56.400 -0.272 0.000 0.903 263 E CB 0.722 30.056 29.700 -0.610 0.000 0.963 263 E HN 0.410 8.683 8.360 -0.145 0.000 0.432 264 W N 0.000 121.368 121.300 0.114 0.000 2.388 264 W HA 0.000 nan 4.660 nan 0.000 0.303 264 W CA 0.000 57.458 57.345 0.188 0.000 1.226 264 W CB 0.000 29.574 29.460 0.190 0.000 1.126 264 W HN 0.000 8.301 8.180 0.202 0.000 0.535