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 2xg3_1_A DATA FIRST_RESID 113 DATA SEQUENCE ALIVPYNLPL PGGVVPRMLI TILGTVKPNA NRIALDFQRG NDVAFHFNPR DATA SEQUENCE FNENNRRVIV CNTKLDNNWG REERQSVFPF ESGKPFKIQV LVEPDHFKVA DATA SEQUENCE VNDAHLLQYN HRVKKLNEIS KLGISGDIDL TSASYTMI 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 A HA 0.000 nan 4.320 nan 0.000 0.244 113 A C 0.000 177.554 177.584 -0.050 0.000 1.274 113 A CA 0.000 52.005 52.037 -0.054 0.000 0.836 113 A CB 0.000 18.952 19.000 -0.080 0.000 0.831 114 L N 1.244 122.414 121.223 -0.087 0.000 2.334 114 L HA 0.497 4.076 4.340 -1.269 0.000 0.277 114 L C -0.458 176.417 176.870 0.009 0.000 1.075 114 L CA -0.428 54.366 54.840 -0.077 0.000 0.804 114 L CB 1.131 42.989 42.059 -0.336 0.000 1.174 114 L HN 0.527 nan 8.230 nan 0.000 0.438 115 I N 2.725 123.357 120.570 0.103 0.000 2.496 115 I HA 0.130 3.539 4.170 -1.269 0.000 0.285 115 I C 0.015 176.218 176.117 0.143 0.000 1.080 115 I CA -0.418 60.941 61.300 0.099 0.000 1.404 115 I CB 1.236 39.289 38.000 0.088 0.000 1.403 115 I HN 0.292 nan 8.210 nan 0.000 0.539 116 V N 4.831 124.797 119.914 0.087 0.000 2.483 116 V HA 0.569 3.928 4.120 -1.269 0.000 0.295 116 V C -2.143 173.988 176.094 0.061 0.000 1.035 116 V CA -1.935 60.420 62.300 0.091 0.000 0.896 116 V CB 0.735 32.595 31.823 0.062 0.000 0.986 116 V HN 0.581 nan 8.190 nan 0.000 0.447 117 P HA 0.257 nan 4.420 nan 0.000 0.271 117 P C -1.452 175.911 177.300 0.106 0.000 1.216 117 P CA 0.128 63.270 63.100 0.070 0.000 0.776 117 P CB 0.436 32.158 31.700 0.036 0.000 0.881 118 Y N 2.109 122.404 120.300 -0.009 0.000 2.364 118 Y HA 0.393 4.944 4.550 0.001 0.000 0.340 118 Y C -0.245 175.646 175.900 -0.016 0.000 0.975 118 Y CA -1.034 57.061 58.100 -0.009 0.000 1.089 118 Y CB 1.670 40.126 38.460 -0.006 0.000 1.192 118 Y HN 0.348 nan 8.280 nan 0.000 0.454 119 N N 5.279 123.651 118.700 -0.547 0.000 2.424 119 N HA 0.348 4.327 4.740 -1.269 0.000 0.271 119 N C -2.131 173.113 175.510 -0.444 0.000 0.985 119 N CA -0.559 52.284 53.050 -0.345 0.000 0.921 119 N CB 1.045 39.390 38.487 -0.237 0.000 1.149 119 N HN 0.652 nan 8.380 nan 0.000 0.492 120 L N 5.783 126.951 121.223 -0.091 0.000 2.276 120 L HA 0.670 4.249 4.340 -1.269 0.000 0.286 120 L C -2.524 174.395 176.870 0.081 0.000 1.024 120 L CA -2.047 52.839 54.840 0.077 0.000 0.826 120 L CB 1.047 43.261 42.059 0.257 0.000 1.211 120 L HN 0.541 nan 8.230 nan 0.000 0.422 121 P HA 0.179 nan 4.420 nan 0.000 0.271 121 P C -1.077 176.313 177.300 0.149 0.000 1.216 121 P CA 0.211 63.365 63.100 0.089 0.000 0.776 121 P CB 0.508 32.256 31.700 0.079 0.000 0.881 122 L N 4.905 126.165 121.223 0.061 0.000 2.387 122 L HA 0.367 3.946 4.340 -1.269 0.000 0.259 122 L C -2.360 174.473 176.870 -0.062 0.000 1.050 122 L CA -2.285 52.520 54.840 -0.058 0.000 0.922 122 L CB 1.198 43.257 42.059 0.000 0.000 1.280 122 L HN 0.108 nan 8.230 nan 0.000 0.449 123 P HA 0.100 nan 4.420 nan 0.000 0.266 123 P C 0.989 178.268 177.300 -0.035 0.000 1.215 123 P CA 0.528 63.618 63.100 -0.016 0.000 0.763 123 P CB 1.007 32.721 31.700 0.024 0.000 0.806 124 G N 2.621 111.412 108.800 -0.015 0.000 2.153 124 G HA2 -0.005 3.194 3.960 -1.269 0.000 0.252 124 G HA3 -0.005 3.194 3.960 -1.269 0.000 0.252 124 G C 0.632 175.519 174.900 -0.023 0.000 0.994 124 G CA 0.377 45.467 45.100 -0.017 0.000 0.698 124 G HN 0.988 nan 8.290 nan 0.000 0.521 125 G N -2.297 106.494 108.800 -0.016 0.000 2.645 125 G HA2 0.225 3.424 3.960 -1.269 0.000 0.239 125 G HA3 0.225 3.424 3.960 -1.269 0.000 0.239 125 G C 0.600 175.489 174.900 -0.018 0.000 1.331 125 G CA 1.317 46.419 45.100 0.004 0.000 0.890 125 G HN 2.116 nan 8.290 nan 0.000 0.572 126 V N -2.871 117.048 119.914 0.008 0.000 3.093 126 V HA 0.936 4.295 4.120 -1.269 0.000 0.320 126 V C 0.476 176.530 176.094 -0.066 0.000 1.093 126 V CA -0.088 62.207 62.300 -0.009 0.000 1.016 126 V CB 1.500 33.364 31.823 0.068 0.000 1.096 126 V HN 2.336 nan 8.190 nan 0.000 0.452 127 V N 1.932 121.801 119.914 -0.075 0.000 3.077 127 V HA 0.606 3.965 4.120 -1.269 0.000 0.299 127 V C -2.807 173.234 176.094 -0.089 0.000 1.276 127 V CA -1.944 60.301 62.300 -0.091 0.000 0.993 127 V CB 2.785 34.570 31.823 -0.063 0.000 1.076 127 V HN 0.981 nan 8.190 nan 0.000 0.434 128 P HA 0.300 nan 4.420 nan 0.000 0.265 128 P C -0.101 177.170 177.300 -0.048 0.000 1.187 128 P CA 0.557 63.605 63.100 -0.086 0.000 0.766 128 P CB 0.177 31.821 31.700 -0.094 0.000 0.820 129 R N -1.282 119.199 120.500 -0.031 0.000 3.804 129 R HA -0.176 3.402 4.340 -1.269 0.000 0.459 129 R C 0.273 176.587 176.300 0.023 0.000 1.009 129 R CA 0.382 56.481 56.100 -0.003 0.000 1.210 129 R CB -2.194 28.103 30.300 -0.004 0.000 1.860 129 R HN 0.466 nan 8.270 nan 0.000 0.526 130 M N 1.814 121.428 119.600 0.023 0.000 2.162 130 M HA 0.265 3.984 4.480 -1.269 0.000 0.356 130 M C -0.712 175.650 176.300 0.103 0.000 1.303 130 M CA -0.347 54.988 55.300 0.059 0.000 1.116 130 M CB 0.651 33.271 32.600 0.034 0.000 1.632 130 M HN 0.131 nan 8.290 nan 0.000 0.469 131 L N 7.401 128.706 121.223 0.138 0.000 2.305 131 L HA 0.586 4.165 4.340 -1.269 0.000 0.284 131 L C -1.503 175.498 176.870 0.218 0.000 1.013 131 L CA -0.150 54.784 54.840 0.157 0.000 0.819 131 L CB 1.250 43.381 42.059 0.121 0.000 1.227 131 L HN 0.666 nan 8.230 nan 0.000 0.417 132 I N 4.213 124.930 120.570 0.246 0.000 2.378 132 I HA 0.464 3.873 4.170 -1.269 0.000 0.291 132 I C -0.081 176.162 176.117 0.210 0.000 0.992 132 I CA -0.014 61.459 61.300 0.288 0.000 1.154 132 I CB 1.866 40.106 38.000 0.400 0.000 1.315 132 I HN 0.524 nan 8.210 nan 0.000 0.448 133 T N 6.713 121.361 114.554 0.157 0.000 2.792 133 T HA 0.615 4.204 4.350 -1.269 0.000 0.280 133 T C -0.331 174.419 174.700 0.084 0.000 0.990 133 T CA -0.369 61.795 62.100 0.107 0.000 0.960 133 T CB 1.036 69.945 68.868 0.069 0.000 0.939 133 T HN 0.178 nan 8.240 nan 0.000 0.439 134 I N 4.342 124.971 120.570 0.100 0.000 2.418 134 I HA 0.448 3.857 4.170 -1.269 0.000 0.287 134 I C -0.577 175.578 176.117 0.064 0.000 1.008 134 I CA -0.705 60.651 61.300 0.094 0.000 1.104 134 I CB 1.547 39.651 38.000 0.172 0.000 1.264 134 I HN 0.480 nan 8.210 nan 0.000 0.438 135 L N 5.433 126.606 121.223 -0.084 0.000 2.341 135 L HA 0.910 4.489 4.340 -1.269 0.000 0.278 135 L C 0.361 176.967 176.870 -0.441 0.000 1.005 135 L CA -0.186 54.501 54.840 -0.255 0.000 0.818 135 L CB 2.203 44.157 42.059 -0.174 0.000 1.259 135 L HN 0.821 nan 8.230 nan 0.000 0.418 136 G N 1.033 109.270 108.800 -0.939 0.000 2.554 136 G HA2 0.568 3.767 3.960 -1.269 0.000 0.306 136 G HA3 0.568 3.767 3.960 -1.269 0.000 0.306 136 G C -1.618 172.754 174.900 -0.880 0.000 1.320 136 G CA -0.331 44.316 45.100 -0.756 0.000 0.800 136 G HN 0.304 nan 8.290 nan 0.000 0.481 137 T N 0.210 114.587 114.554 -0.294 0.000 2.881 137 T HA 0.533 4.122 4.350 -1.269 0.000 0.290 137 T C -0.169 174.676 174.700 0.242 0.000 1.000 137 T CA -0.319 61.781 62.100 -0.001 0.000 0.978 137 T CB 1.817 70.671 68.868 -0.022 0.000 0.997 137 T HN 0.524 nan 8.240 nan 0.000 0.443 138 V N 4.117 124.250 119.914 0.365 0.000 2.637 138 V HA 0.175 3.534 4.120 -1.269 0.000 0.296 138 V C 0.894 177.021 176.094 0.056 0.000 1.046 138 V CA -0.319 62.106 62.300 0.208 0.000 1.066 138 V CB 0.367 32.307 31.823 0.196 0.000 0.968 138 V HN 0.724 nan 8.190 nan 0.000 0.483 139 K N 6.698 127.083 120.400 -0.025 0.000 2.276 139 K HA 0.149 3.708 4.320 -1.269 0.000 0.259 139 K C -1.354 175.195 176.600 -0.084 0.000 1.001 139 K CA -1.123 55.133 56.287 -0.051 0.000 0.927 139 K CB 0.508 32.967 32.500 -0.069 0.000 0.969 139 K HN 0.425 nan 8.250 nan 0.000 0.490 140 P HA -0.125 nan 4.420 nan 0.000 0.221 140 P C -0.268 176.983 177.300 -0.081 0.000 1.150 140 P CA 1.365 64.436 63.100 -0.049 0.000 0.800 140 P CB 0.310 31.994 31.700 -0.026 0.000 0.787 141 N N -0.008 118.630 118.700 -0.104 0.000 2.735 141 N HA 0.307 4.286 4.740 -1.269 0.000 0.312 141 N C -0.284 175.116 175.510 -0.184 0.000 1.843 141 N CA -0.221 52.761 53.050 -0.113 0.000 0.945 141 N CB 1.042 39.489 38.487 -0.067 0.000 1.299 141 N HN 0.043 nan 8.380 nan 0.000 0.489 142 A N 0.597 123.208 122.820 -0.349 0.000 2.407 142 A HA 0.257 3.816 4.320 -1.269 0.000 0.248 142 A C 1.009 178.328 177.584 -0.443 0.000 1.082 142 A CA -0.095 51.632 52.037 -0.515 0.000 0.785 142 A CB 0.654 19.052 19.000 -1.004 0.000 1.020 142 A HN 0.370 nan 8.150 nan 0.000 0.489 143 N N 0.221 118.790 118.700 -0.218 0.000 2.397 143 N HA 0.087 4.065 4.740 -1.269 0.000 0.190 143 N C 0.243 175.858 175.510 0.175 0.000 1.099 143 N CA 0.540 53.587 53.050 -0.005 0.000 0.876 143 N CB 0.469 38.955 38.487 -0.002 0.000 1.143 143 N HN 0.850 nan 8.380 nan 0.000 0.468 144 R N -0.136 120.423 120.500 0.098 0.000 2.692 144 R HA 0.595 4.174 4.340 -1.269 0.000 0.269 144 R C -1.665 174.657 176.300 0.037 0.000 1.030 144 R CA -0.605 55.576 56.100 0.135 0.000 0.882 144 R CB 1.121 31.436 30.300 0.026 0.000 1.250 144 R HN -0.198 nan 8.270 nan 0.000 0.465 145 I N 0.674 121.218 120.570 -0.044 0.000 2.730 145 I HA 0.754 4.163 4.170 -1.269 0.000 0.298 145 I C -0.846 175.143 176.117 -0.213 0.000 1.089 145 I CA -1.083 60.119 61.300 -0.162 0.000 1.041 145 I CB 2.414 40.205 38.000 -0.347 0.000 1.235 145 I HN 0.908 nan 8.210 nan 0.000 0.423 146 A N 5.317 128.041 122.820 -0.160 0.000 2.455 146 A HA 0.857 4.416 4.320 -1.269 0.000 0.300 146 A C -1.711 175.797 177.584 -0.127 0.000 1.040 146 A CA -0.397 51.522 52.037 -0.197 0.000 0.697 146 A CB 1.392 20.320 19.000 -0.121 0.000 1.265 146 A HN 0.471 nan 8.150 nan 0.000 0.407 147 L N 2.105 123.236 121.223 -0.153 0.000 2.313 147 L HA 0.513 4.092 4.340 -1.269 0.000 0.283 147 L C -0.776 175.969 176.870 -0.208 0.000 1.013 147 L CA 0.066 54.795 54.840 -0.184 0.000 0.816 147 L CB 1.850 43.798 42.059 -0.185 0.000 1.236 147 L HN 0.605 nan 8.230 nan 0.000 0.419 148 D N 3.896 124.188 120.400 -0.181 0.000 2.440 148 D HA 0.255 4.134 4.640 -1.269 0.000 0.252 148 D C -0.883 175.341 176.300 -0.127 0.000 1.180 148 D CA -0.187 53.795 54.000 -0.030 0.000 0.894 148 D CB 1.073 41.926 40.800 0.088 0.000 1.111 148 D HN 0.158 nan 8.370 nan 0.000 0.544 149 F N 1.865 121.802 119.950 -0.021 0.000 2.438 149 F HA 0.172 3.957 4.527 -1.237 0.000 0.360 149 F C 1.140 176.986 175.800 0.077 0.000 1.118 149 F CA -0.100 57.918 58.000 0.031 0.000 1.164 149 F CB 0.781 39.790 39.000 0.016 0.000 1.131 149 F HN -0.005 nan 8.300 nan 0.000 0.527 150 Q N 2.699 122.610 119.800 0.186 0.000 2.309 150 Q HA 0.457 4.036 4.340 -1.269 0.000 0.264 150 Q C -0.359 175.715 176.000 0.122 0.000 1.008 150 Q CA -1.052 54.825 55.803 0.124 0.000 0.853 150 Q CB 2.423 31.195 28.738 0.057 0.000 1.314 150 Q HN 0.505 nan 8.270 nan 0.000 0.448 151 R N 1.829 122.388 120.500 0.098 0.000 2.335 151 R HA 0.430 4.009 4.340 -1.269 0.000 0.302 151 R C 0.251 176.573 176.300 0.038 0.000 1.147 151 R CA 0.573 56.717 56.100 0.074 0.000 1.111 151 R CB -0.077 30.271 30.300 0.081 0.000 1.122 151 R HN 0.886 nan 8.270 nan 0.000 0.557 152 G N 3.424 112.240 108.800 0.027 0.000 2.583 152 G HA2 -0.478 2.721 3.960 -1.269 0.000 0.292 152 G HA3 -0.478 2.721 3.960 -1.269 0.000 0.292 152 G C 0.564 175.463 174.900 -0.002 0.000 1.203 152 G CA 0.622 45.727 45.100 0.009 0.000 0.987 152 G HN 0.637 nan 8.290 nan 0.000 0.554 153 N N 1.160 119.850 118.700 -0.017 0.000 2.457 153 N HA 0.089 4.068 4.740 -1.269 0.000 0.180 153 N C 0.383 175.856 175.510 -0.061 0.000 1.050 153 N CA 1.257 54.284 53.050 -0.039 0.000 0.906 153 N CB -0.001 38.458 38.487 -0.047 0.000 0.968 153 N HN 0.493 nan 8.380 nan 0.000 0.445 154 D N -0.375 120.002 120.400 -0.040 0.000 2.339 154 D HA 0.108 3.987 4.640 -1.269 0.000 0.245 154 D C -0.571 175.718 176.300 -0.017 0.000 1.115 154 D CA -0.097 53.873 54.000 -0.051 0.000 0.917 154 D CB 1.579 42.373 40.800 -0.010 0.000 1.192 154 D HN -0.221 nan 8.370 nan 0.000 0.428 155 V N 2.281 122.168 119.914 -0.046 0.000 2.311 155 V HA 0.331 3.689 4.120 -1.269 0.000 0.275 155 V C 1.180 177.380 176.094 0.177 0.000 1.022 155 V CA -0.491 61.845 62.300 0.061 0.000 0.830 155 V CB 0.905 32.742 31.823 0.024 0.000 1.012 155 V HN 0.702 nan 8.190 nan 0.000 0.452 156 A N 4.712 127.682 122.820 0.249 0.000 1.930 156 A HA 0.054 3.613 4.320 -1.269 0.000 0.217 156 A C 0.643 178.505 177.584 0.464 0.000 1.175 156 A CA 1.522 53.769 52.037 0.350 0.000 0.627 156 A CB -0.014 19.216 19.000 0.384 0.000 0.815 156 A HN 0.723 nan 8.150 nan 0.000 0.443 157 F N -0.399 119.643 119.950 0.154 0.000 2.730 157 F HA 0.502 4.270 4.527 -1.265 0.000 0.335 157 F C -1.112 174.748 175.800 0.100 0.000 1.212 157 F CA -1.789 56.161 58.000 -0.083 0.000 1.016 157 F CB 0.780 39.419 39.000 -0.602 0.000 1.290 157 F HN 0.225 nan 8.300 nan 0.000 0.495 158 H N 6.402 125.378 119.070 -0.157 0.000 2.504 158 H HA 0.496 4.288 4.556 -1.273 0.000 0.322 158 H C -1.877 173.186 175.328 -0.442 0.000 1.055 158 H CA -0.587 55.351 56.048 -0.183 0.000 1.231 158 H CB 0.999 30.843 29.762 0.137 0.000 1.417 158 H HN 0.504 nan 8.280 nan 0.000 0.472 159 F N 6.202 125.597 119.950 -0.925 0.000 2.382 159 F HA 0.321 4.084 4.527 -1.273 0.000 0.361 159 F C -1.078 174.321 175.800 -0.668 0.000 1.109 159 F CA -0.589 56.950 58.000 -0.769 0.000 1.031 159 F CB 0.662 39.194 39.000 -0.780 0.000 1.234 159 F HN 0.689 nan 8.300 nan 0.000 0.445 160 N N 7.933 126.059 118.700 -0.958 0.000 2.716 160 N HA 0.353 4.332 4.740 -1.269 0.000 0.253 160 N C -3.018 172.122 175.510 -0.617 0.000 1.170 160 N CA -1.866 50.736 53.050 -0.747 0.000 0.807 160 N CB 1.378 39.449 38.487 -0.694 0.000 1.183 160 N HN 0.200 nan 8.380 nan 0.000 0.524 161 P HA 0.059 nan 4.420 nan 0.000 0.267 161 P C -0.963 176.214 177.300 -0.206 0.000 1.209 161 P CA 0.339 63.148 63.100 -0.486 0.000 0.763 161 P CB 0.423 31.611 31.700 -0.854 0.000 0.816 162 R N 3.127 123.577 120.500 -0.085 0.000 2.343 162 R HA 0.346 3.925 4.340 -1.269 0.000 0.320 162 R C 0.228 176.427 176.300 -0.169 0.000 0.956 162 R CA -0.489 55.580 56.100 -0.052 0.000 0.836 162 R CB 0.698 30.948 30.300 -0.083 0.000 1.151 162 R HN 0.407 nan 8.270 nan 0.000 0.450 163 F N 0.635 120.539 119.950 -0.077 0.000 2.512 163 F HA 0.063 3.827 4.527 -1.272 0.000 0.296 163 F C 0.982 176.669 175.800 -0.189 0.000 1.110 163 F CA 0.384 58.288 58.000 -0.159 0.000 1.446 163 F CB 0.295 39.269 39.000 -0.044 0.000 1.092 163 F HN 0.391 nan 8.300 nan 0.000 0.554 164 N N 0.477 119.185 118.700 0.014 0.000 2.751 164 N HA 0.006 3.984 4.740 -1.269 0.000 0.238 164 N C -1.454 174.030 175.510 -0.043 0.000 1.351 164 N CA -0.081 52.950 53.050 -0.031 0.000 0.751 164 N CB 0.373 38.860 38.487 0.001 0.000 1.342 164 N HN 0.167 nan 8.380 nan 0.000 0.540 165 E N 2.285 122.438 120.200 -0.078 0.000 2.073 165 E HA 0.225 3.814 4.350 -1.269 0.000 0.269 165 E C -0.341 176.221 176.600 -0.063 0.000 0.917 165 E CA -0.255 56.106 56.400 -0.066 0.000 0.757 165 E CB 0.220 29.873 29.700 -0.077 0.000 1.111 165 E HN 0.494 nan 8.360 nan 0.000 0.410 166 N N 4.306 122.978 118.700 -0.047 0.000 2.735 166 N HA -0.283 3.696 4.740 -1.269 0.000 0.248 166 N C -1.028 174.453 175.510 -0.048 0.000 1.083 166 N CA 1.505 54.530 53.050 -0.042 0.000 0.703 166 N CB -1.865 36.598 38.487 -0.040 0.000 1.005 166 N HN 0.941 nan 8.380 nan 0.000 0.550 167 N N -2.256 116.413 118.700 -0.052 0.000 2.776 167 N HA -0.251 3.728 4.740 -1.269 0.000 0.250 167 N C -1.019 174.443 175.510 -0.079 0.000 1.112 167 N CA 1.345 54.362 53.050 -0.055 0.000 0.733 167 N CB -0.433 38.030 38.487 -0.040 0.000 1.097 167 N HN 0.576 nan 8.380 nan 0.000 0.558 168 R N 0.456 120.892 120.500 -0.107 0.000 2.854 168 R HA 0.548 4.127 4.340 -1.269 0.000 0.271 168 R C -0.376 175.772 176.300 -0.254 0.000 0.994 168 R CA -0.840 55.168 56.100 -0.153 0.000 0.945 168 R CB 1.643 31.872 30.300 -0.119 0.000 1.194 168 R HN 0.049 nan 8.270 nan 0.000 0.476 169 R N 0.771 121.027 120.500 -0.406 0.000 2.346 169 R HA 0.577 4.156 4.340 -1.269 0.000 0.311 169 R C -0.744 175.225 176.300 -0.551 0.000 0.983 169 R CA -0.762 54.842 56.100 -0.827 0.000 0.880 169 R CB 1.895 31.278 30.300 -1.529 0.000 1.100 169 R HN 0.309 nan 8.270 nan 0.000 0.453 170 V N 4.382 124.104 119.914 -0.320 0.000 3.048 170 V HA 0.387 3.746 4.120 -1.269 0.000 0.303 170 V C -1.336 174.802 176.094 0.074 0.000 1.214 170 V CA -0.946 61.339 62.300 -0.026 0.000 0.984 170 V CB 2.552 34.332 31.823 -0.072 0.000 1.054 170 V HN 0.571 nan 8.190 nan 0.000 0.430 171 I N 5.926 126.516 120.570 0.033 0.000 2.304 171 I HA 0.415 3.824 4.170 -1.269 0.000 0.291 171 I C -0.109 175.911 176.117 -0.161 0.000 1.018 171 I CA -0.345 60.858 61.300 -0.163 0.000 1.260 171 I CB 1.233 39.117 38.000 -0.193 0.000 1.390 171 I HN 0.274 nan 8.210 nan 0.000 0.475 172 V N 6.284 126.062 119.914 -0.228 0.000 2.398 172 V HA 0.393 3.752 4.120 -1.269 0.000 0.286 172 V C -0.025 175.974 176.094 -0.158 0.000 1.026 172 V CA -0.395 61.819 62.300 -0.142 0.000 0.868 172 V CB 1.792 33.533 31.823 -0.137 0.000 0.982 172 V HN 0.812 nan 8.190 nan 0.000 0.443 173 C N 4.812 124.118 119.300 0.010 0.000 2.456 173 C HA 0.818 4.517 4.460 -1.269 0.000 0.325 173 C C 0.201 175.331 174.990 0.234 0.000 1.217 173 C CA -0.492 58.577 59.018 0.085 0.000 1.687 173 C CB 1.380 29.276 27.740 0.260 0.000 2.270 173 C HN 0.961 nan 8.230 nan 0.000 0.499 174 N N -0.342 118.506 118.700 0.247 0.000 3.179 174 N HA 0.545 4.524 4.740 -1.269 0.000 0.250 174 N C -1.646 174.208 175.510 0.574 0.000 1.507 174 N CA -0.212 53.108 53.050 0.450 0.000 0.883 174 N CB 2.134 40.790 38.487 0.282 0.000 1.435 174 N HN 0.631 nan 8.380 nan 0.000 0.532 175 T N 0.856 115.791 114.554 0.635 0.000 2.886 175 T HA 0.435 4.024 4.350 -1.269 0.000 0.292 175 T C -0.870 174.004 174.700 0.290 0.000 1.012 175 T CA -0.557 61.834 62.100 0.485 0.000 0.982 175 T CB 1.571 70.696 68.868 0.429 0.000 1.018 175 T HN 0.353 nan 8.240 nan 0.000 0.451 176 K N 3.393 123.741 120.400 -0.087 0.000 2.358 176 K HA 0.649 4.208 4.320 -1.269 0.000 0.260 176 K C -1.399 175.059 176.600 -0.235 0.000 0.956 176 K CA -0.661 55.317 56.287 -0.515 0.000 0.834 176 K CB 0.636 32.362 32.500 -1.290 0.000 1.102 176 K HN 0.490 nan 8.250 nan 0.000 0.431 177 L N 4.219 125.348 121.223 -0.158 0.000 2.376 177 L HA 0.297 3.875 4.340 -1.269 0.000 0.275 177 L C -0.595 176.219 176.870 -0.094 0.000 0.987 177 L CA -0.784 54.008 54.840 -0.079 0.000 0.828 177 L CB 1.846 43.899 42.059 -0.010 0.000 1.249 177 L HN 0.782 nan 8.230 nan 0.000 0.409 178 D N 2.408 122.758 120.400 -0.084 0.000 2.751 178 D HA -0.232 3.646 4.640 -1.269 0.000 0.233 178 D C 0.343 176.582 176.300 -0.101 0.000 1.149 178 D CA 1.013 54.970 54.000 -0.072 0.000 0.682 178 D CB -0.804 39.971 40.800 -0.042 0.000 1.068 178 D HN 0.828 nan 8.370 nan 0.000 0.429 179 N N -1.026 117.575 118.700 -0.165 0.000 2.850 179 N HA -0.181 3.798 4.740 -1.269 0.000 0.249 179 N C -1.242 174.130 175.510 -0.230 0.000 1.060 179 N CA 0.917 53.842 53.050 -0.208 0.000 0.825 179 N CB -0.670 37.742 38.487 -0.124 0.000 1.132 179 N HN 0.409 nan 8.380 nan 0.000 0.564 180 N N -0.022 118.545 118.700 -0.221 0.000 2.399 180 N HA 0.243 4.221 4.740 -1.269 0.000 0.280 180 N C -0.390 175.030 175.510 -0.150 0.000 1.008 180 N CA -0.301 52.669 53.050 -0.133 0.000 0.894 180 N CB 0.379 38.847 38.487 -0.032 0.000 1.273 180 N HN 0.143 nan 8.380 nan 0.000 0.486 181 W N 1.128 122.428 121.300 0.001 0.000 2.181 181 W HA 0.312 4.206 4.660 -1.276 0.000 0.335 181 W C 1.479 178.019 176.519 0.035 0.000 1.310 181 W CA -0.268 57.081 57.345 0.007 0.000 1.226 181 W CB 0.616 30.065 29.460 -0.018 0.000 1.155 181 W HN 0.489 nan 8.180 nan 0.000 0.565 182 G N 1.986 110.999 108.800 0.355 0.000 2.582 182 G HA2 0.346 3.545 3.960 -1.269 0.000 0.232 182 G HA3 0.346 3.545 3.960 -1.269 0.000 0.232 182 G C -0.464 174.565 174.900 0.214 0.000 1.458 182 G CA -0.883 44.361 45.100 0.240 0.000 1.062 182 G HN 0.240 nan 8.290 nan 0.000 0.566 183 R N 1.106 121.709 120.500 0.171 0.000 2.267 183 R HA 0.259 3.838 4.340 -1.269 0.000 0.319 183 R C 0.265 176.660 176.300 0.159 0.000 1.067 183 R CA -0.300 55.879 56.100 0.132 0.000 0.936 183 R CB 0.190 30.547 30.300 0.095 0.000 1.006 183 R HN 0.579 nan 8.270 nan 0.000 0.452 184 E N 2.100 122.374 120.200 0.123 0.000 2.398 184 E HA 0.023 3.611 4.350 -1.269 0.000 0.263 184 E C -0.438 176.244 176.600 0.137 0.000 1.046 184 E CA 0.227 56.703 56.400 0.125 0.000 0.908 184 E CB 0.725 30.453 29.700 0.046 0.000 0.963 184 E HN 0.341 nan 8.360 nan 0.000 0.431 185 E N 2.266 122.582 120.200 0.193 0.000 2.158 185 E HA 0.328 3.917 4.350 -1.269 0.000 0.271 185 E C -0.649 176.028 176.600 0.127 0.000 0.911 185 E CA -0.479 56.025 56.400 0.172 0.000 0.767 185 E CB 1.621 31.477 29.700 0.261 0.000 1.120 185 E HN 0.187 nan 8.360 nan 0.000 0.405 186 R N 2.019 122.565 120.500 0.077 0.000 2.562 186 R HA 0.312 3.891 4.340 -1.269 0.000 0.298 186 R C -0.813 175.514 176.300 0.045 0.000 0.961 186 R CA -0.911 55.215 56.100 0.043 0.000 0.881 186 R CB 1.586 31.896 30.300 0.017 0.000 1.159 186 R HN 0.271 nan 8.270 nan 0.000 0.450 187 Q N 0.826 120.648 119.800 0.035 0.000 2.309 187 Q HA 0.281 3.860 4.340 -1.269 0.000 0.270 187 Q C -0.498 175.530 176.000 0.046 0.000 1.023 187 Q CA -0.112 55.715 55.803 0.042 0.000 0.758 187 Q CB 2.018 30.787 28.738 0.052 0.000 1.247 187 Q HN 0.577 nan 8.270 nan 0.000 0.455 188 S N 1.941 117.665 115.700 0.040 0.000 2.428 188 S HA 0.052 3.760 4.470 -1.269 0.000 0.230 188 S C 0.335 174.981 174.600 0.076 0.000 1.014 188 S CA 0.203 58.428 58.200 0.042 0.000 0.957 188 S CB 0.238 63.446 63.200 0.014 0.000 0.784 188 S HN 0.559 nan 8.310 nan 0.000 0.499 189 V N 2.705 122.654 119.914 0.059 0.000 2.557 189 V HA 0.045 3.404 4.120 -1.269 0.000 0.301 189 V C -0.474 175.678 176.094 0.097 0.000 1.026 189 V CA 0.628 62.963 62.300 0.058 0.000 1.137 189 V CB -0.268 31.565 31.823 0.015 0.000 0.917 189 V HN 0.375 nan 8.190 nan 0.000 0.484 190 F N 8.573 128.483 119.950 -0.067 0.000 2.810 190 F HA 0.524 4.290 4.527 -1.268 0.000 0.373 190 F C -1.682 174.059 175.800 -0.098 0.000 1.174 190 F CA -1.846 56.108 58.000 -0.077 0.000 1.141 190 F CB 2.145 41.084 39.000 -0.102 0.000 1.420 190 F HN 0.415 nan 8.300 nan 0.000 0.518 191 P HA 0.095 nan 4.420 nan 0.000 0.255 191 P C -0.206 176.845 177.300 -0.414 0.000 1.248 191 P CA 0.393 63.275 63.100 -0.363 0.000 0.807 191 P CB 0.050 31.457 31.700 -0.487 0.000 1.150 192 F N 1.096 120.863 119.950 -0.306 0.000 2.370 192 F HA 0.391 4.158 4.527 -1.267 0.000 0.324 192 F C 0.990 176.931 175.800 0.235 0.000 1.116 192 F CA -0.245 57.697 58.000 -0.096 0.000 1.123 192 F CB 0.787 39.630 39.000 -0.261 0.000 1.238 192 F HN -0.248 nan 8.300 nan 0.000 0.536 193 E N -0.183 120.317 120.200 0.500 0.000 2.290 193 E HA 0.239 3.828 4.350 -1.269 0.000 0.274 193 E C -1.178 175.651 176.600 0.382 0.000 0.889 193 E CA -0.919 55.745 56.400 0.440 0.000 0.760 193 E CB 1.985 31.840 29.700 0.257 0.000 1.206 193 E HN 0.530 nan 8.360 nan 0.000 0.419 194 S N 1.692 117.577 115.700 0.308 0.000 2.593 194 S HA 0.179 3.888 4.470 -1.269 0.000 0.300 194 S C 1.232 175.885 174.600 0.088 0.000 1.267 194 S CA 1.328 59.575 58.200 0.078 0.000 1.065 194 S CB 0.039 63.239 63.200 -0.001 0.000 0.807 194 S HN 0.944 nan 8.310 nan 0.000 0.499 195 G N 3.800 112.635 108.800 0.059 0.000 2.199 195 G HA2 -0.216 2.982 3.960 -1.269 0.000 0.254 195 G HA3 -0.216 2.982 3.960 -1.269 0.000 0.254 195 G C -0.020 174.934 174.900 0.089 0.000 0.982 195 G CA 0.491 45.626 45.100 0.059 0.000 0.632 195 G HN 0.809 nan 8.290 nan 0.000 0.529 196 K N 1.257 121.746 120.400 0.148 0.000 2.203 196 K HA 0.534 4.093 4.320 -1.269 0.000 0.251 196 K C -2.637 174.078 176.600 0.191 0.000 0.944 196 K CA -2.026 54.350 56.287 0.148 0.000 0.829 196 K CB 2.504 35.099 32.500 0.159 0.000 1.125 196 K HN 0.013 nan 8.250 nan 0.000 0.430 197 P HA 0.108 nan 4.420 nan 0.000 0.275 197 P C -1.055 176.318 177.300 0.121 0.000 1.228 197 P CA -0.088 63.029 63.100 0.028 0.000 0.786 197 P CB 0.248 31.927 31.700 -0.034 0.000 0.927 198 F N -0.715 119.287 119.950 0.086 0.000 2.629 198 F HA 0.791 4.551 4.527 -1.278 0.000 0.316 198 F C -0.828 175.013 175.800 0.068 0.000 1.081 198 F CA -1.537 56.519 58.000 0.092 0.000 0.954 198 F CB 1.996 41.136 39.000 0.233 0.000 1.337 198 F HN 0.149 nan 8.300 nan 0.000 0.474 199 K N 2.496 123.058 120.400 0.271 0.000 2.507 199 K HA 0.652 4.211 4.320 -1.269 0.000 0.252 199 K C -1.942 174.826 176.600 0.279 0.000 0.943 199 K CA -0.516 55.888 56.287 0.196 0.000 0.808 199 K CB 1.606 34.148 32.500 0.070 0.000 1.142 199 K HN 0.841 nan 8.250 nan 0.000 0.426 200 I N 3.771 124.535 120.570 0.323 0.000 2.377 200 I HA 0.248 3.657 4.170 -1.269 0.000 0.293 200 I C -0.408 175.779 176.117 0.117 0.000 0.987 200 I CA -0.711 60.705 61.300 0.193 0.000 1.185 200 I CB 1.907 40.018 38.000 0.185 0.000 1.341 200 I HN 0.504 nan 8.210 nan 0.000 0.455 201 Q N 5.228 125.071 119.800 0.073 0.000 2.330 201 Q HA 0.559 4.138 4.340 -1.269 0.000 0.269 201 Q C -1.344 174.710 176.000 0.090 0.000 1.022 201 Q CA -0.728 55.129 55.803 0.091 0.000 0.796 201 Q CB 3.226 32.014 28.738 0.084 0.000 1.271 201 Q HN 0.411 nan 8.270 nan 0.000 0.450 202 V N 3.705 123.707 119.914 0.147 0.000 2.350 202 V HA 0.313 3.671 4.120 -1.269 0.000 0.285 202 V C -0.885 175.328 176.094 0.198 0.000 1.014 202 V CA -0.731 61.681 62.300 0.186 0.000 0.831 202 V CB 1.314 33.305 31.823 0.280 0.000 1.000 202 V HN 0.554 nan 8.190 nan 0.000 0.433 203 L N 7.012 128.338 121.223 0.170 0.000 2.265 203 L HA 0.575 4.153 4.340 -1.269 0.000 0.289 203 L C -0.131 176.800 176.870 0.102 0.000 1.033 203 L CA 0.030 54.948 54.840 0.129 0.000 0.814 203 L CB 1.637 43.759 42.059 0.105 0.000 1.203 203 L HN 0.442 nan 8.230 nan 0.000 0.423 204 V N 5.676 125.623 119.914 0.055 0.000 2.455 204 V HA 0.346 3.705 4.120 -1.269 0.000 0.273 204 V C 0.395 176.421 176.094 -0.114 0.000 1.045 204 V CA -0.422 61.831 62.300 -0.079 0.000 0.976 204 V CB 0.513 32.280 31.823 -0.093 0.000 0.993 204 V HN 0.717 nan 8.190 nan 0.000 0.475 205 E N 5.799 125.874 120.200 -0.208 0.000 2.316 205 E HA 0.379 3.968 4.350 -1.269 0.000 0.258 205 E C -1.914 174.530 176.600 -0.261 0.000 0.952 205 E CA -1.986 54.247 56.400 -0.277 0.000 0.818 205 E CB 1.653 31.077 29.700 -0.460 0.000 1.260 205 E HN 0.219 nan 8.360 nan 0.000 0.416 206 P HA -0.107 nan 4.420 nan 0.000 0.215 206 P C 0.370 177.616 177.300 -0.090 0.000 1.153 206 P CA 1.388 64.401 63.100 -0.144 0.000 0.853 206 P CB 0.349 31.972 31.700 -0.128 0.000 0.788 207 D N -2.791 117.445 120.400 -0.273 0.000 2.389 207 D HA 0.043 3.922 4.640 -1.269 0.000 0.206 207 D C 0.644 176.674 176.300 -0.450 0.000 1.055 207 D CA 0.530 54.419 54.000 -0.184 0.000 0.856 207 D CB 0.131 40.883 40.800 -0.080 0.000 0.957 207 D HN 0.411 nan 8.370 nan 0.000 0.509 208 H N -2.619 116.059 119.070 -0.654 0.000 3.014 208 H HA 0.254 4.048 4.556 -1.270 0.000 0.337 208 H C -1.103 173.746 175.328 -0.798 0.000 1.320 208 H CA -0.839 54.707 56.048 -0.836 0.000 1.128 208 H CB -0.045 29.510 29.762 -0.344 0.000 1.862 208 H HN -0.305 nan 8.280 nan 0.000 0.536 209 F N 1.138 120.864 119.950 -0.373 0.000 2.427 209 F HA 0.317 4.085 4.527 -1.265 0.000 0.352 209 F C 0.867 176.655 175.800 -0.019 0.000 1.100 209 F CA -0.165 57.694 58.000 -0.235 0.000 1.191 209 F CB 1.141 39.786 39.000 -0.592 0.000 1.128 209 F HN 0.327 nan 8.300 nan 0.000 0.533 210 K N 3.032 123.584 120.400 0.254 0.000 2.307 210 K HA 0.647 4.206 4.320 -1.269 0.000 0.263 210 K C -1.628 175.084 176.600 0.186 0.000 0.973 210 K CA -0.534 55.900 56.287 0.245 0.000 0.846 210 K CB 1.268 33.932 32.500 0.273 0.000 1.100 210 K HN 0.479 nan 8.250 nan 0.000 0.438 211 V N 3.079 123.069 119.914 0.127 0.000 2.459 211 V HA 0.673 4.032 4.120 -1.269 0.000 0.295 211 V C -0.416 175.662 176.094 -0.028 0.000 1.029 211 V CA -0.842 61.471 62.300 0.022 0.000 0.874 211 V CB 1.311 33.096 31.823 -0.064 0.000 0.985 211 V HN 0.916 nan 8.190 nan 0.000 0.438 212 A N 4.457 127.278 122.820 0.001 0.000 2.365 212 A HA 0.913 4.472 4.320 -1.269 0.000 0.318 212 A C -1.019 176.546 177.584 -0.031 0.000 1.091 212 A CA -0.587 51.445 52.037 -0.009 0.000 0.763 212 A CB 1.859 20.893 19.000 0.056 0.000 1.248 212 A HN 0.654 nan 8.150 nan 0.000 0.442 213 V N 2.705 122.573 119.914 -0.077 0.000 2.540 213 V HA 0.344 3.703 4.120 -1.269 0.000 0.302 213 V C -0.314 175.726 176.094 -0.090 0.000 1.035 213 V CA -0.792 61.439 62.300 -0.115 0.000 0.873 213 V CB 1.416 33.036 31.823 -0.339 0.000 0.992 213 V HN 0.986 nan 8.190 nan 0.000 0.428 214 N N 3.782 122.465 118.700 -0.028 0.000 2.727 214 N HA -0.201 3.778 4.740 -1.269 0.000 0.249 214 N C 0.318 175.824 175.510 -0.008 0.000 1.048 214 N CA 1.242 54.285 53.050 -0.011 0.000 0.714 214 N CB -0.932 37.537 38.487 -0.031 0.000 0.959 214 N HN 0.953 nan 8.380 nan 0.000 0.544 215 D N -3.888 116.516 120.400 0.007 0.000 3.046 215 D HA -0.200 3.679 4.640 -1.269 0.000 0.210 215 D C 0.084 176.397 176.300 0.021 0.000 1.124 215 D CA 1.642 55.653 54.000 0.018 0.000 0.986 215 D CB -1.289 39.521 40.800 0.017 0.000 1.118 215 D HN 0.732 nan 8.370 nan 0.000 0.416 216 A N 0.370 123.194 122.820 0.006 0.000 2.303 216 A HA 0.498 4.057 4.320 -1.269 0.000 0.320 216 A C -0.113 177.487 177.584 0.026 0.000 1.192 216 A CA -0.488 51.560 52.037 0.018 0.000 0.821 216 A CB 0.927 19.919 19.000 -0.012 0.000 1.188 216 A HN 0.229 nan 8.150 nan 0.000 0.492 217 H N 1.809 120.876 119.070 -0.004 0.000 3.064 217 H HA 0.181 3.976 4.556 -1.268 0.000 0.329 217 H C 0.475 175.805 175.328 0.003 0.000 1.020 217 H CA 0.728 56.778 56.048 0.003 0.000 1.402 217 H CB 0.596 30.360 29.762 0.004 0.000 1.379 217 H HN 0.574 nan 8.280 nan 0.000 0.594 218 L N 4.746 125.522 121.223 -0.745 0.000 2.590 218 L HA 0.322 3.901 4.340 -1.269 0.000 0.181 218 L C -0.840 175.715 176.870 -0.525 0.000 1.134 218 L CA 1.036 55.607 54.840 -0.449 0.000 0.850 218 L CB 0.060 42.016 42.059 -0.172 0.000 1.172 218 L HN 0.720 nan 8.230 nan 0.000 0.498 219 L N -2.009 118.905 121.223 -0.515 0.000 2.720 219 L HA 0.624 4.203 4.340 -1.269 0.000 0.261 219 L C -1.409 175.494 176.870 0.055 0.000 1.046 219 L CA -0.658 54.113 54.840 -0.115 0.000 0.886 219 L CB 1.307 43.421 42.059 0.093 0.000 1.493 219 L HN 0.320 nan 8.230 nan 0.000 0.407 220 Q N 0.038 119.897 119.800 0.098 0.000 2.423 220 Q HA 0.668 4.247 4.340 -1.269 0.000 0.278 220 Q C -1.887 174.154 176.000 0.068 0.000 1.097 220 Q CA -0.803 55.013 55.803 0.022 0.000 0.809 220 Q CB 2.750 31.303 28.738 -0.309 0.000 1.391 220 Q HN 0.725 nan 8.270 nan 0.000 0.428 221 Y N 1.744 121.969 120.300 -0.124 0.000 2.327 221 Y HA 0.373 4.165 4.550 -1.264 0.000 0.325 221 Y C -1.174 174.638 175.900 -0.146 0.000 0.999 221 Y CA -0.912 57.106 58.100 -0.135 0.000 1.195 221 Y CB 1.460 39.718 38.460 -0.336 0.000 1.132 221 Y HN 0.744 nan 8.280 nan 0.000 0.455 222 N N 4.102 122.592 118.700 -0.351 0.000 2.454 222 N HA -0.016 3.963 4.740 -1.269 0.000 0.254 222 N C -0.576 174.781 175.510 -0.254 0.000 1.228 222 N CA 0.320 53.199 53.050 -0.285 0.000 0.900 222 N CB 0.291 38.652 38.487 -0.210 0.000 1.089 222 N HN 0.617 nan 8.380 nan 0.000 0.449 223 H N 2.510 121.548 119.070 -0.052 0.000 2.975 223 H HA 0.060 3.854 4.556 -1.270 0.000 0.303 223 H C 1.119 176.460 175.328 0.021 0.000 1.023 223 H CA 0.470 56.523 56.048 0.007 0.000 1.473 223 H CB 0.860 30.568 29.762 -0.090 0.000 1.498 223 H HN 0.456 nan 8.280 nan 0.000 0.549 224 R N 2.010 122.648 120.500 0.230 0.000 2.123 224 R HA 0.112 3.691 4.340 -1.269 0.000 0.209 224 R C 0.318 176.714 176.300 0.160 0.000 1.078 224 R CA 0.188 56.386 56.100 0.163 0.000 1.028 224 R CB 0.485 30.896 30.300 0.184 0.000 0.939 224 R HN 0.170 nan 8.270 nan 0.000 0.463 225 V N 3.402 123.442 119.914 0.210 0.000 2.455 225 V HA 0.034 3.393 4.120 -1.269 0.000 0.273 225 V C 0.891 177.029 176.094 0.073 0.000 1.045 225 V CA 0.242 62.629 62.300 0.145 0.000 0.976 225 V CB 1.377 33.310 31.823 0.184 0.000 0.993 225 V HN 0.196 nan 8.190 nan 0.000 0.475 226 K N 3.159 123.575 120.400 0.025 0.000 2.284 226 K HA 0.111 3.670 4.320 -1.269 0.000 0.198 226 K C 0.669 177.229 176.600 -0.066 0.000 1.048 226 K CA 0.415 56.685 56.287 -0.029 0.000 0.987 226 K CB 0.184 32.678 32.500 -0.009 0.000 0.800 226 K HN 0.465 nan 8.250 nan 0.000 0.486 227 K N 2.483 122.865 120.400 -0.031 0.000 2.278 227 K HA 0.184 3.743 4.320 -1.269 0.000 0.237 227 K C 1.112 177.687 176.600 -0.042 0.000 1.229 227 K CA -0.168 56.100 56.287 -0.033 0.000 1.155 227 K CB -0.133 32.362 32.500 -0.007 0.000 1.590 227 K HN -0.002 nan 8.250 nan 0.000 0.290 228 L N 1.110 122.270 121.223 -0.105 0.000 2.127 228 L HA -0.250 3.329 4.340 -1.269 0.000 0.211 228 L C 1.821 178.661 176.870 -0.051 0.000 1.089 228 L CA 1.101 55.868 54.840 -0.123 0.000 0.757 228 L CB -0.522 41.390 42.059 -0.246 0.000 0.899 228 L HN 0.608 nan 8.230 nan 0.000 0.434 229 N N -0.183 118.489 118.700 -0.046 0.000 2.515 229 N HA -0.153 3.826 4.740 -1.269 0.000 0.191 229 N C 0.932 176.439 175.510 -0.004 0.000 1.182 229 N CA 0.685 53.719 53.050 -0.026 0.000 0.879 229 N CB -0.173 38.295 38.487 -0.031 0.000 0.984 229 N HN 0.463 nan 8.380 nan 0.000 0.453 230 E N -0.207 119.999 120.200 0.009 0.000 2.526 230 E HA 0.252 3.841 4.350 -1.269 0.000 0.208 230 E C -0.180 176.452 176.600 0.054 0.000 0.997 230 E CA -0.191 56.224 56.400 0.025 0.000 0.961 230 E CB 0.553 30.265 29.700 0.020 0.000 1.030 230 E HN 0.386 nan 8.360 nan 0.000 0.483 231 I N 1.858 122.476 120.570 0.079 0.000 2.227 231 I HA 0.054 3.463 4.170 -1.269 0.000 0.297 231 I C 0.486 176.687 176.117 0.140 0.000 1.173 231 I CA 0.174 61.561 61.300 0.145 0.000 1.356 231 I CB 0.556 38.691 38.000 0.224 0.000 1.485 231 I HN -0.080 nan 8.210 nan 0.000 0.604 232 S N 4.275 120.034 115.700 0.099 0.000 2.593 232 S HA 0.277 3.986 4.470 -1.269 0.000 0.236 232 S C 0.232 174.870 174.600 0.063 0.000 0.991 232 S CA -0.273 57.966 58.200 0.066 0.000 0.963 232 S CB 0.102 63.325 63.200 0.038 0.000 0.865 232 S HN 0.508 nan 8.310 nan 0.000 0.488 233 K N 1.094 121.541 120.400 0.077 0.000 2.527 233 K HA 0.493 4.052 4.320 -1.269 0.000 0.260 233 K C -1.882 174.722 176.600 0.006 0.000 0.937 233 K CA -0.788 55.522 56.287 0.038 0.000 0.826 233 K CB 2.312 34.818 32.500 0.009 0.000 1.359 233 K HN -0.011 nan 8.250 nan 0.000 0.434 234 L N 1.022 122.205 121.223 -0.066 0.000 2.325 234 L HA 0.576 4.155 4.340 -1.269 0.000 0.281 234 L C -0.530 176.246 176.870 -0.157 0.000 1.004 234 L CA 0.108 54.788 54.840 -0.266 0.000 0.823 234 L CB 1.605 43.416 42.059 -0.412 0.000 1.236 234 L HN 0.713 nan 8.230 nan 0.000 0.415 235 G N 5.710 114.417 108.800 -0.155 0.000 2.332 235 G HA2 0.617 3.816 3.960 -1.269 0.000 0.310 235 G HA3 0.617 3.816 3.960 -1.269 0.000 0.310 235 G C -0.914 173.946 174.900 -0.068 0.000 1.123 235 G CA -0.389 44.670 45.100 -0.069 0.000 0.873 235 G HN 0.588 nan 8.290 nan 0.000 0.460 236 I N 2.157 122.735 120.570 0.013 0.000 2.418 236 I HA 0.474 3.883 4.170 -1.269 0.000 0.287 236 I C 0.206 176.352 176.117 0.049 0.000 1.008 236 I CA -0.288 61.029 61.300 0.028 0.000 1.104 236 I CB 2.065 40.113 38.000 0.081 0.000 1.264 236 I HN 0.621 nan 8.210 nan 0.000 0.438 237 S N 3.598 119.308 115.700 0.018 0.000 2.671 237 S HA 1.016 4.724 4.470 -1.269 0.000 0.277 237 S C -0.238 174.360 174.600 -0.003 0.000 1.165 237 S CA -0.268 57.944 58.200 0.021 0.000 0.822 237 S CB 1.910 65.124 63.200 0.023 0.000 1.150 237 S HN 1.369 nan 8.310 nan 0.000 0.479 238 G N 0.538 109.337 108.800 -0.001 0.000 2.447 238 G HA2 0.042 3.241 3.960 -1.269 0.000 0.220 238 G HA3 0.042 3.241 3.960 -1.269 0.000 0.220 238 G C -1.756 173.131 174.900 -0.022 0.000 1.261 238 G CA -0.234 44.854 45.100 -0.020 0.000 1.000 238 G HN 0.814 nan 8.290 nan 0.000 0.515 239 D N 1.496 121.865 120.400 -0.052 0.000 2.741 239 D HA 0.439 4.318 4.640 -1.269 0.000 0.233 239 D C 0.702 176.973 176.300 -0.049 0.000 1.160 239 D CA 0.601 54.558 54.000 -0.071 0.000 1.003 239 D CB -0.325 40.391 40.800 -0.139 0.000 1.064 239 D HN 0.763 nan 8.370 nan 0.000 0.503 240 I N -3.018 117.560 120.570 0.013 0.000 2.865 240 I HA 0.476 3.885 4.170 -1.269 0.000 0.302 240 I C -0.954 175.194 176.117 0.052 0.000 1.140 240 I CA -1.091 60.261 61.300 0.086 0.000 1.021 240 I CB 2.724 40.852 38.000 0.212 0.000 1.233 240 I HN -0.366 nan 8.210 nan 0.000 0.427 241 D N 4.782 125.209 120.400 0.044 0.000 2.313 241 D HA 0.384 4.263 4.640 -1.269 0.000 0.239 241 D C -0.723 175.559 176.300 -0.029 0.000 1.142 241 D CA 0.013 54.013 54.000 -0.001 0.000 0.847 241 D CB 2.147 42.936 40.800 -0.018 0.000 1.082 241 D HN 0.392 nan 8.370 nan 0.000 0.480 242 L N 2.478 123.675 121.223 -0.043 0.000 2.265 242 L HA 0.242 3.821 4.340 -1.269 0.000 0.288 242 L C 1.076 177.858 176.870 -0.146 0.000 1.058 242 L CA 0.277 55.060 54.840 -0.094 0.000 0.809 242 L CB 1.317 43.319 42.059 -0.095 0.000 1.179 242 L HN 0.261 nan 8.230 nan 0.000 0.429 243 T N 1.462 115.910 114.554 -0.177 0.000 2.953 243 T HA 0.187 3.775 4.350 -1.269 0.000 0.247 243 T C 0.172 174.766 174.700 -0.175 0.000 1.029 243 T CA 0.829 62.833 62.100 -0.162 0.000 1.144 243 T CB 0.009 68.780 68.868 -0.162 0.000 0.870 243 T HN 0.743 nan 8.240 nan 0.000 0.446 244 S N -0.388 115.197 115.700 -0.192 0.000 2.567 244 S HA 0.757 4.466 4.470 -1.269 0.000 0.270 244 S C -1.777 172.718 174.600 -0.176 0.000 1.152 244 S CA -0.931 57.153 58.200 -0.192 0.000 0.835 244 S CB 1.932 65.054 63.200 -0.130 0.000 1.115 244 S HN 0.492 nan 8.310 nan 0.000 0.459 245 A N 1.078 123.794 122.820 -0.173 0.000 2.429 245 A HA 0.923 4.482 4.320 -1.269 0.000 0.289 245 A C -0.270 177.293 177.584 -0.036 0.000 1.043 245 A CA -0.140 51.851 52.037 -0.076 0.000 0.722 245 A CB 1.042 19.998 19.000 -0.073 0.000 1.243 245 A HN 2.134 nan 8.150 nan 0.000 0.415 246 S N 0.701 116.391 115.700 -0.016 0.000 2.688 246 S HA 0.937 4.646 4.470 -1.269 0.000 0.275 246 S C -0.958 173.639 174.600 -0.004 0.000 1.175 246 S CA -0.623 57.500 58.200 -0.128 0.000 0.818 246 S CB 1.098 64.201 63.200 -0.162 0.000 1.157 246 S HN 1.738 nan 8.310 nan 0.000 0.482 247 Y N -1.959 118.388 120.300 0.078 0.000 2.615 247 Y HA 0.915 4.694 4.550 -1.285 0.000 0.341 247 Y C -0.313 175.628 175.900 0.067 0.000 1.089 247 Y CA -0.848 57.305 58.100 0.088 0.000 1.049 247 Y CB 1.330 39.856 38.460 0.111 0.000 1.296 247 Y HN 0.946 nan 8.280 nan 0.000 0.470 248 T N 1.838 116.572 114.554 0.300 0.000 2.802 248 T HA 0.554 4.143 4.350 -1.269 0.000 0.311 248 T C -1.544 173.255 174.700 0.165 0.000 1.405 248 T CA -0.929 61.292 62.100 0.201 0.000 1.016 248 T CB 1.003 69.935 68.868 0.107 0.000 1.352 248 T HN 0.652 nan 8.240 nan 0.000 0.498 249 M N 3.989 123.661 119.600 0.120 0.000 2.209 249 M HA 0.470 4.188 4.480 -1.269 0.000 0.355 249 M C 0.201 176.537 176.300 0.060 0.000 1.171 249 M CA -0.609 54.738 55.300 0.078 0.000 1.069 249 M CB 0.304 32.939 32.600 0.060 0.000 1.622 249 M HN 0.646 nan 8.290 nan 0.000 0.459 250 I N 0.000 120.600 120.570 0.049 0.000 2.984 250 I HA 0.000 3.409 4.170 -1.269 0.000 0.288 250 I CA 0.000 61.323 61.300 0.039 0.000 1.566 250 I CB 0.000 38.024 38.000 0.040 0.000 1.214 250 I HN 0.000 nan 8.210 nan 0.000 0.494