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 1apz_1_D DATA FIRST_RESID 183 DATA SEQUENCE TIGMVVIHKT GHIAAGTSTN GIKFKIHGRV GDSPIPGAGA YADDTAGAAA DATA SEQUENCE ATGNGDILMR FLPSYQAVEY MRRGEDPTIA cQKVISRIQK HFPEFFGAVI DATA SEQUENCE cANVTGSYGA AcNKLSTFTQ FSFMVYNSEK NQPTEEKVDc I 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 183 T HA 0.000 nan 4.350 nan 0.000 0.228 183 T C 0.000 174.743 174.700 0.071 0.000 1.109 183 T CA 0.000 62.132 62.100 0.053 0.000 1.349 183 T CB 0.000 68.897 68.868 0.049 0.000 0.612 184 I N 2.830 123.438 120.570 0.064 0.000 2.382 184 I HA 0.640 4.809 4.170 -0.000 0.000 0.286 184 I C 0.266 176.427 176.117 0.072 0.000 1.002 184 I CA -0.107 61.239 61.300 0.075 0.000 1.135 184 I CB 0.840 38.878 38.000 0.062 0.000 1.288 184 I HN 0.846 nan 8.210 nan 0.000 0.448 185 G N 7.694 116.548 108.800 0.090 0.000 2.416 185 G HA2 0.615 4.575 3.960 -0.000 0.000 0.324 185 G HA3 0.615 4.575 3.960 -0.000 0.000 0.324 185 G C -1.008 173.942 174.900 0.083 0.000 1.194 185 G CA -0.557 44.593 45.100 0.083 0.000 0.922 185 G HN 0.588 nan 8.290 nan 0.000 0.467 186 M N 2.954 122.594 119.600 0.066 0.000 2.457 186 M HA 0.671 5.151 4.480 -0.000 0.000 0.300 186 M C -1.566 174.765 176.300 0.053 0.000 1.141 186 M CA -0.721 54.615 55.300 0.059 0.000 0.901 186 M CB 2.514 35.145 32.600 0.050 0.000 1.687 186 M HN 0.257 nan 8.290 nan 0.000 0.449 187 V N 4.317 124.261 119.914 0.049 0.000 2.588 187 V HA 0.748 4.868 4.120 -0.000 0.000 0.304 187 V C -1.129 174.988 176.094 0.038 0.000 1.042 187 V CA -0.621 61.707 62.300 0.047 0.000 0.877 187 V CB 2.097 33.951 31.823 0.052 0.000 0.996 187 V HN 0.707 nan 8.190 nan 0.000 0.425 188 V N 5.942 125.881 119.914 0.041 0.000 2.733 188 V HA 0.527 4.647 4.120 -0.000 0.000 0.306 188 V C -0.753 175.376 176.094 0.059 0.000 1.084 188 V CA -0.356 61.968 62.300 0.040 0.000 0.905 188 V CB 2.200 34.046 31.823 0.038 0.000 1.010 188 V HN 0.711 nan 8.190 nan 0.000 0.424 189 I N 4.320 124.923 120.570 0.054 0.000 2.382 189 I HA 0.395 4.565 4.170 -0.000 0.000 0.285 189 I C 0.281 176.439 176.117 0.068 0.000 1.007 189 I CA -0.528 60.815 61.300 0.072 0.000 1.142 189 I CB 1.098 39.130 38.000 0.054 0.000 1.289 189 I HN 0.685 nan 8.210 nan 0.000 0.453 190 H N 5.322 124.399 119.070 0.012 0.000 2.822 190 H HA -0.001 4.554 4.556 -0.000 0.000 0.373 190 H C 0.913 176.216 175.328 -0.042 0.000 1.223 190 H CA 0.647 56.689 56.048 -0.011 0.000 1.436 190 H CB 1.311 31.081 29.762 0.013 0.000 1.439 190 H HN 0.539 nan 8.280 nan 0.000 0.618 191 K N 0.666 120.761 120.400 -0.508 0.000 2.152 191 K HA -0.131 4.188 4.320 -0.000 0.000 0.206 191 K C 1.866 178.416 176.600 -0.084 0.000 1.048 191 K CA 1.981 58.112 56.287 -0.261 0.000 0.933 191 K CB -0.286 32.022 32.500 -0.320 0.000 0.721 191 K HN 0.701 nan 8.250 nan 0.000 0.447 192 T N -3.552 111.037 114.554 0.059 0.000 3.160 192 T HA 0.176 4.525 4.350 -0.000 0.000 0.257 192 T C 1.256 175.833 174.700 -0.205 0.000 1.147 192 T CA 0.467 62.530 62.100 -0.062 0.000 1.064 192 T CB 0.002 68.796 68.868 -0.123 0.000 0.949 192 T HN 0.359 nan 8.240 nan 0.000 0.526 193 G N 0.685 109.429 108.800 -0.093 0.000 2.157 193 G HA2 -0.211 3.748 3.960 -0.000 0.000 0.239 193 G HA3 -0.211 3.748 3.960 -0.000 0.000 0.239 193 G C -0.140 174.769 174.900 0.016 0.000 0.982 193 G CA -0.042 45.025 45.100 -0.055 0.000 0.650 193 G HN 0.771 nan 8.290 nan 0.000 0.527 194 H N -0.284 118.838 119.070 0.086 0.000 2.525 194 H HA 0.638 5.194 4.556 -0.000 0.000 0.339 194 H C 0.649 176.007 175.328 0.051 0.000 1.109 194 H CA -0.327 55.745 56.048 0.040 0.000 1.352 194 H CB 1.121 30.873 29.762 -0.016 0.000 1.461 194 H HN 0.285 nan 8.280 nan 0.000 0.533 195 I N 1.509 122.168 120.570 0.149 0.000 2.693 195 I HA 0.645 4.815 4.170 -0.000 0.000 0.303 195 I C -0.327 175.814 176.117 0.039 0.000 1.025 195 I CA -0.840 60.510 61.300 0.083 0.000 1.086 195 I CB 2.014 40.050 38.000 0.061 0.000 1.268 195 I HN 0.590 nan 8.210 nan 0.000 0.440 196 A N 3.473 126.313 122.820 0.033 0.000 2.572 196 A HA 0.966 5.286 4.320 -0.000 0.000 0.295 196 A C -1.416 176.179 177.584 0.017 0.000 1.072 196 A CA -0.563 51.480 52.037 0.009 0.000 0.691 196 A CB 1.888 20.896 19.000 0.013 0.000 1.291 196 A HN 0.908 nan 8.150 nan 0.000 0.404 197 A N 0.111 122.936 122.820 0.007 0.000 2.515 197 A HA 0.985 5.304 4.320 -0.000 0.000 0.298 197 A C -0.160 177.439 177.584 0.025 0.000 1.059 197 A CA -0.057 51.996 52.037 0.027 0.000 0.698 197 A CB 1.727 20.752 19.000 0.042 0.000 1.289 197 A HN 2.476 nan 8.150 nan 0.000 0.404 198 G N -0.327 108.494 108.800 0.036 0.000 2.646 198 G HA2 0.815 4.774 3.960 -0.000 0.000 0.291 198 G HA3 0.815 4.774 3.960 -0.000 0.000 0.291 198 G C -0.839 174.086 174.900 0.041 0.000 1.445 198 G CA 0.216 45.336 45.100 0.033 0.000 0.814 198 G HN 1.689 nan 8.290 nan 0.000 0.495 199 T N -2.553 112.023 114.554 0.037 0.000 2.868 199 T HA 0.800 5.149 4.350 -0.000 0.000 0.306 199 T C -0.901 173.818 174.700 0.030 0.000 1.224 199 T CA -0.824 61.300 62.100 0.039 0.000 1.012 199 T CB 1.931 70.825 68.868 0.043 0.000 1.221 199 T HN 1.394 nan 8.240 nan 0.000 0.499 200 S N 0.365 116.084 115.700 0.031 0.000 2.603 200 S HA 0.727 5.197 4.470 -0.000 0.000 0.274 200 S C -1.120 173.494 174.600 0.024 0.000 1.168 200 S CA -0.347 57.867 58.200 0.023 0.000 0.963 200 S CB 1.551 64.764 63.200 0.022 0.000 1.078 200 S HN 1.200 nan 8.310 nan 0.000 0.477 201 T N 2.136 116.700 114.554 0.017 0.000 2.821 201 T HA 0.447 4.797 4.350 -0.000 0.000 0.306 201 T C -0.261 174.441 174.700 0.003 0.000 1.313 201 T CA -0.537 61.571 62.100 0.014 0.000 1.012 201 T CB 1.043 69.921 68.868 0.017 0.000 1.298 201 T HN 0.666 nan 8.240 nan 0.000 0.502 202 N N 1.019 119.717 118.700 -0.004 0.000 2.230 202 N HA 0.420 5.160 4.740 -0.000 0.000 0.202 202 N C 0.985 176.480 175.510 -0.024 0.000 1.119 202 N CA 0.670 53.712 53.050 -0.015 0.000 0.851 202 N CB 0.170 38.644 38.487 -0.021 0.000 0.990 202 N HN 1.206 nan 8.380 nan 0.000 0.497 203 G N 0.843 109.633 108.800 -0.017 0.000 2.568 203 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.222 203 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.222 203 G C -0.441 174.439 174.900 -0.033 0.000 1.321 203 G CA -0.249 44.840 45.100 -0.019 0.000 0.893 203 G HN 0.673 nan 8.290 nan 0.000 0.569 204 I N -1.892 118.656 120.570 -0.036 0.000 2.488 204 I HA 0.694 4.864 4.170 -0.000 0.000 0.299 204 I C 0.513 176.559 176.117 -0.119 0.000 0.984 204 I CA -1.118 60.149 61.300 -0.056 0.000 1.250 204 I CB 1.310 39.299 38.000 -0.019 0.000 1.389 204 I HN 0.513 nan 8.210 nan 0.000 0.488 205 K N 4.617 124.886 120.400 -0.218 0.000 2.451 205 K HA 0.141 4.461 4.320 -0.000 0.000 0.280 205 K C -0.852 175.502 176.600 -0.410 0.000 1.020 205 K CA 0.171 56.146 56.287 -0.520 0.000 1.008 205 K CB -0.001 32.035 32.500 -0.774 0.000 0.917 205 K HN 0.651 nan 8.250 nan 0.000 0.478 206 F N -0.373 119.581 119.950 0.007 0.000 3.074 206 F HA -0.302 4.225 4.527 -0.001 0.000 0.289 206 F C 0.467 176.276 175.800 0.015 0.000 0.863 206 F CA 0.553 58.560 58.000 0.011 0.000 1.121 206 F CB -2.257 36.745 39.000 0.004 0.000 1.169 206 F HN 0.535 nan 8.300 nan 0.000 0.570 207 K N 0.505 120.965 120.400 0.100 0.000 2.380 207 K HA 0.471 4.791 4.320 -0.000 0.000 0.267 207 K C 0.495 177.153 176.600 0.097 0.000 0.990 207 K CA -0.575 55.757 56.287 0.075 0.000 0.946 207 K CB 1.189 33.706 32.500 0.027 0.000 0.937 207 K HN 0.326 nan 8.250 nan 0.000 0.491 208 I N 2.272 122.888 120.570 0.078 0.000 2.648 208 I HA -0.082 4.088 4.170 -0.000 0.000 0.284 208 I C 0.699 176.877 176.117 0.102 0.000 1.153 208 I CA -0.262 61.092 61.300 0.089 0.000 1.426 208 I CB 0.058 38.096 38.000 0.062 0.000 1.381 208 I HN 0.695 nan 8.210 nan 0.000 0.571 209 H N 5.585 124.671 119.070 0.027 0.000 3.217 209 H HA 0.150 4.705 4.556 -0.001 0.000 0.272 209 H C 0.889 176.225 175.328 0.013 0.000 0.929 209 H CA 1.088 57.148 56.048 0.020 0.000 1.425 209 H CB -0.105 29.669 29.762 0.019 0.000 1.505 209 H HN 0.794 nan 8.280 nan 0.000 0.542 210 G N 4.158 112.792 108.800 -0.277 0.000 2.192 210 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.193 210 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.193 210 G C 0.410 175.249 174.900 -0.101 0.000 0.999 210 G CA -0.168 44.798 45.100 -0.224 0.000 0.659 210 G HN 0.766 nan 8.290 nan 0.000 0.503 211 R N 0.955 121.419 120.500 -0.061 0.000 2.442 211 R HA 0.500 4.840 4.340 -0.000 0.000 0.291 211 R C -0.759 175.521 176.300 -0.035 0.000 1.069 211 R CA 0.175 56.256 56.100 -0.032 0.000 1.022 211 R CB 0.883 31.178 30.300 -0.009 0.000 0.976 211 R HN 0.229 nan 8.270 nan 0.000 0.443 212 V N 4.507 124.403 119.914 -0.029 0.000 2.487 212 V HA 0.456 4.576 4.120 -0.000 0.000 0.298 212 V C 0.877 176.961 176.094 -0.016 0.000 1.028 212 V CA -0.528 61.757 62.300 -0.024 0.000 0.860 212 V CB 1.683 33.490 31.823 -0.026 0.000 0.991 212 V HN 0.970 nan 8.190 nan 0.000 0.427 213 G N 2.300 111.094 108.800 -0.009 0.000 2.543 213 G HA2 0.279 4.239 3.960 -0.000 0.000 0.267 213 G HA3 0.279 4.239 3.960 -0.000 0.000 0.267 213 G C 0.697 175.597 174.900 0.001 0.000 1.406 213 G CA 0.398 45.496 45.100 -0.003 0.000 1.048 213 G HN 0.715 nan 8.290 nan 0.000 0.548 214 D N -0.778 119.628 120.400 0.010 0.000 2.269 214 D HA -0.071 4.569 4.640 -0.000 0.000 0.208 214 D C 2.125 178.440 176.300 0.025 0.000 0.963 214 D CA 1.095 55.105 54.000 0.017 0.000 0.864 214 D CB -0.392 40.425 40.800 0.029 0.000 0.936 214 D HN 0.177 nan 8.370 nan 0.000 0.505 215 S N 1.428 117.142 115.700 0.023 0.000 2.359 215 S HA -0.100 4.370 4.470 -0.000 0.000 0.223 215 S C -0.690 173.927 174.600 0.028 0.000 1.039 215 S CA 1.786 60.003 58.200 0.028 0.000 1.042 215 S CB -1.036 62.178 63.200 0.023 0.000 0.915 215 S HN 0.454 nan 8.310 nan 0.000 0.439 216 P HA 0.196 nan 4.420 nan 0.000 0.255 216 P C -0.299 177.014 177.300 0.022 0.000 1.248 216 P CA 0.353 63.463 63.100 0.018 0.000 0.807 216 P CB -0.107 31.597 31.700 0.007 0.000 1.150 217 I N 2.448 123.033 120.570 0.025 0.000 2.337 217 I HA 0.251 4.421 4.170 -0.000 0.000 0.291 217 I C -2.379 173.772 176.117 0.058 0.000 1.046 217 I CA -3.285 58.032 61.300 0.027 0.000 1.324 217 I CB 0.222 38.228 38.000 0.011 0.000 1.409 217 I HN -0.223 nan 8.210 nan 0.000 0.494 218 P HA 0.182 nan 4.420 nan 0.000 0.262 218 P C 0.946 178.357 177.300 0.185 0.000 1.199 218 P CA 0.660 63.854 63.100 0.157 0.000 0.763 218 P CB 0.625 32.405 31.700 0.133 0.000 0.790 219 G N 2.627 111.593 108.800 0.277 0.000 2.232 219 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.226 219 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.226 219 G C 0.835 175.781 174.900 0.077 0.000 0.996 219 G CA 0.378 45.543 45.100 0.108 0.000 0.626 219 G HN 0.659 nan 8.290 nan 0.000 0.509 220 A N 0.095 122.963 122.820 0.079 0.000 1.997 220 A HA 0.664 4.984 4.320 -0.000 0.000 0.214 220 A C 2.546 180.175 177.584 0.074 0.000 1.458 220 A CA 1.625 53.699 52.037 0.062 0.000 0.692 220 A CB -0.927 18.094 19.000 0.035 0.000 1.145 220 A HN 1.440 nan 8.150 nan 0.000 0.515 221 G N -0.579 108.264 108.800 0.071 0.000 2.402 221 G HA2 0.373 4.333 3.960 -0.000 0.000 0.216 221 G HA3 0.373 4.333 3.960 -0.000 0.000 0.216 221 G C 0.507 175.459 174.900 0.086 0.000 1.162 221 G CA 1.490 46.631 45.100 0.067 0.000 0.777 221 G HN 1.385 nan 8.290 nan 0.000 0.539 222 A N -2.186 120.704 122.820 0.117 0.000 2.612 222 A HA 0.680 5.000 4.320 -0.000 0.000 0.293 222 A C -2.137 175.591 177.584 0.240 0.000 1.075 222 A CA -0.556 51.566 52.037 0.142 0.000 0.680 222 A CB 1.364 20.422 19.000 0.097 0.000 1.279 222 A HN 0.420 nan 8.150 nan 0.000 0.411 223 Y N -0.248 120.086 120.300 0.057 0.000 2.482 223 Y HA 0.622 5.172 4.550 -0.000 0.000 0.334 223 Y C -0.498 175.432 175.900 0.050 0.000 1.091 223 Y CA 0.142 58.281 58.100 0.065 0.000 1.027 223 Y CB 2.023 40.539 38.460 0.094 0.000 1.306 223 Y HN 1.435 nan 8.280 nan 0.000 0.446 224 A N 3.866 126.518 122.820 -0.280 0.000 2.374 224 A HA 0.657 4.977 4.320 -0.000 0.000 0.305 224 A C -1.999 175.437 177.584 -0.247 0.000 1.053 224 A CA -0.490 51.456 52.037 -0.152 0.000 0.726 224 A CB 1.383 20.326 19.000 -0.094 0.000 1.229 224 A HN 0.567 nan 8.150 nan 0.000 0.431 225 D N 1.651 122.009 120.400 -0.069 0.000 2.478 225 D HA 0.272 4.912 4.640 -0.000 0.000 0.240 225 D C -0.311 176.001 176.300 0.019 0.000 1.364 225 D CA -0.238 53.742 54.000 -0.033 0.000 0.987 225 D CB 1.432 42.266 40.800 0.058 0.000 1.328 225 D HN 0.369 nan 8.370 nan 0.000 0.584 226 D N 0.980 121.391 120.400 0.018 0.000 2.265 226 D HA -0.121 4.519 4.640 -0.000 0.000 0.208 226 D C 1.777 178.110 176.300 0.054 0.000 0.977 226 D CA 1.427 55.459 54.000 0.054 0.000 0.871 226 D CB 0.189 41.035 40.800 0.077 0.000 0.925 226 D HN 0.536 nan 8.370 nan 0.000 0.485 227 T N -3.865 110.715 114.554 0.045 0.000 3.086 227 T HA 0.570 4.920 4.350 -0.000 0.000 0.250 227 T C 1.157 175.883 174.700 0.043 0.000 1.074 227 T CA 0.470 62.596 62.100 0.043 0.000 0.988 227 T CB 0.704 69.595 68.868 0.039 0.000 0.988 227 T HN 0.049 nan 8.240 nan 0.000 0.530 228 A N 0.162 123.012 122.820 0.049 0.000 1.703 228 A HA 0.850 5.169 4.320 -0.000 0.000 0.211 228 A C 1.126 178.743 177.584 0.055 0.000 1.773 228 A CA 0.477 52.543 52.037 0.048 0.000 1.186 228 A CB 0.377 19.404 19.000 0.045 0.000 1.117 228 A HN 1.102 nan 8.150 nan 0.000 0.501 229 G N -1.603 107.237 108.800 0.067 0.000 2.398 229 G HA2 0.610 4.570 3.960 -0.000 0.000 0.251 229 G HA3 0.610 4.570 3.960 -0.000 0.000 0.251 229 G C -1.036 173.916 174.900 0.087 0.000 1.277 229 G CA 0.234 45.377 45.100 0.072 0.000 0.927 229 G HN 1.828 nan 8.290 nan 0.000 0.477 230 A N -1.479 121.397 122.820 0.092 0.000 2.606 230 A HA 1.140 5.460 4.320 -0.000 0.000 0.293 230 A C -0.280 177.367 177.584 0.105 0.000 1.082 230 A CA 0.514 52.614 52.037 0.106 0.000 0.685 230 A CB 1.199 20.246 19.000 0.078 0.000 1.284 230 A HN 2.622 nan 8.150 nan 0.000 0.408 231 A N -0.496 122.397 122.820 0.122 0.000 2.602 231 A HA 1.075 5.395 4.320 -0.000 0.000 0.290 231 A C -0.652 176.994 177.584 0.104 0.000 1.114 231 A CA -0.125 51.972 52.037 0.099 0.000 0.683 231 A CB 1.209 20.264 19.000 0.091 0.000 1.281 231 A HN 2.707 nan 8.150 nan 0.000 0.416 232 A N -0.560 122.310 122.820 0.083 0.000 2.532 232 A HA 0.836 5.155 4.320 -0.000 0.000 0.296 232 A C -0.368 177.254 177.584 0.062 0.000 1.058 232 A CA 0.269 52.355 52.037 0.081 0.000 0.729 232 A CB 0.640 19.689 19.000 0.082 0.000 1.285 232 A HN 2.518 nan 8.150 nan 0.000 0.396 233 A N 0.719 123.569 122.820 0.050 0.000 2.282 233 A HA 1.010 5.330 4.320 -0.000 0.000 0.324 233 A C 0.110 177.689 177.584 -0.009 0.000 1.119 233 A CA -0.161 51.882 52.037 0.011 0.000 0.880 233 A CB 1.527 20.542 19.000 0.025 0.000 1.294 233 A HN 2.010 nan 8.150 nan 0.000 0.493 234 T N -1.561 112.941 114.554 -0.087 0.000 3.159 234 T HA 0.629 4.979 4.350 -0.000 0.000 0.343 234 T C -0.291 174.266 174.700 -0.238 0.000 1.364 234 T CA 0.896 62.935 62.100 -0.102 0.000 1.102 234 T CB 0.774 69.603 68.868 -0.063 0.000 1.263 234 T HN 2.653 nan 8.240 nan 0.000 0.477 235 G N 3.456 112.178 108.800 -0.130 0.000 2.278 235 G HA2 0.094 4.054 3.960 -0.000 0.000 0.265 235 G HA3 0.094 4.054 3.960 -0.000 0.000 0.265 235 G C -1.046 173.919 174.900 0.108 0.000 1.329 235 G CA -0.641 44.379 45.100 -0.134 0.000 1.017 235 G HN 0.864 nan 8.290 nan 0.000 0.472 236 N N 1.674 120.488 118.700 0.191 0.000 2.394 236 N HA 0.269 5.008 4.740 -0.000 0.000 0.288 236 N C 1.675 177.246 175.510 0.102 0.000 1.272 236 N CA 1.210 54.358 53.050 0.162 0.000 1.004 236 N CB 0.388 38.989 38.487 0.190 0.000 1.393 236 N HN 1.047 nan 8.380 nan 0.000 0.488 237 G N 2.536 111.375 108.800 0.066 0.000 2.450 237 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.220 237 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.220 237 G C 1.099 176.011 174.900 0.020 0.000 1.130 237 G CA 0.434 45.559 45.100 0.042 0.000 0.760 237 G HN 0.511 nan 8.290 nan 0.000 0.557 238 D N 0.700 121.102 120.400 0.003 0.000 2.104 238 D HA -0.102 4.538 4.640 -0.000 0.000 0.194 238 D C 2.499 178.763 176.300 -0.060 0.000 0.994 238 D CA 0.681 54.662 54.000 -0.031 0.000 0.830 238 D CB -0.172 40.605 40.800 -0.040 0.000 0.959 238 D HN 0.375 nan 8.370 nan 0.000 0.452 239 I N 0.353 120.882 120.570 -0.069 0.000 2.233 239 I HA -0.170 4.000 4.170 -0.000 0.000 0.243 239 I C 2.476 178.652 176.117 0.098 0.000 1.093 239 I CA 0.422 61.657 61.300 -0.109 0.000 1.380 239 I CB -0.071 37.781 38.000 -0.247 0.000 1.067 239 I HN -0.032 nan 8.210 nan 0.000 0.413 240 L N -0.031 121.250 121.223 0.096 0.000 1.989 240 L HA -0.296 4.044 4.340 -0.000 0.000 0.211 240 L C 2.718 179.669 176.870 0.136 0.000 1.071 240 L CA 1.594 56.516 54.840 0.137 0.000 0.749 240 L CB -0.516 41.608 42.059 0.108 0.000 0.890 240 L HN 0.334 nan 8.230 nan 0.000 0.431 241 M N -0.138 119.495 119.600 0.054 0.000 2.108 241 M HA -0.278 4.202 4.480 -0.000 0.000 0.257 241 M C 2.242 178.515 176.300 -0.045 0.000 1.071 241 M CA 1.846 57.151 55.300 0.007 0.000 1.093 241 M CB -0.151 32.437 32.600 -0.020 0.000 1.345 241 M HN 0.152 nan 8.290 nan 0.000 0.403 242 R N -1.037 119.390 120.500 -0.121 0.000 2.328 242 R HA -0.073 4.267 4.340 -0.000 0.000 0.207 242 R C 0.661 176.633 176.300 -0.547 0.000 1.056 242 R CA 0.703 56.586 56.100 -0.361 0.000 1.016 242 R CB -0.097 29.910 30.300 -0.489 0.000 0.872 242 R HN 0.413 nan 8.270 nan 0.000 0.471 243 F N -0.475 119.433 119.950 -0.070 0.000 2.706 243 F HA 0.225 4.752 4.527 -0.000 0.000 0.313 243 F C 0.143 175.917 175.800 -0.044 0.000 1.096 243 F CA -0.579 57.379 58.000 -0.070 0.000 1.219 243 F CB 0.538 39.487 39.000 -0.085 0.000 1.051 243 F HN -0.257 nan 8.300 nan 0.000 0.568 244 L N 1.921 123.201 121.223 0.096 0.000 3.879 244 L HA -0.225 4.115 4.340 -0.000 0.000 0.481 244 L C -1.271 175.655 176.870 0.093 0.000 1.232 244 L CA 0.168 55.046 54.840 0.064 0.000 0.736 244 L CB -1.936 40.127 42.059 0.007 0.000 1.511 244 L HN 0.110 nan 8.230 nan 0.000 0.830 245 P HA -0.196 nan 4.420 nan 0.000 0.216 245 P C 1.629 178.964 177.300 0.058 0.000 1.157 245 P CA 1.834 64.982 63.100 0.080 0.000 0.880 245 P CB 0.316 32.063 31.700 0.080 0.000 0.791 246 S N -1.267 114.472 115.700 0.065 0.000 2.383 246 S HA -0.159 4.311 4.470 -0.000 0.000 0.227 246 S C 1.969 176.558 174.600 -0.019 0.000 1.026 246 S CA 0.841 59.082 58.200 0.068 0.000 0.981 246 S CB -1.227 62.052 63.200 0.131 0.000 0.818 246 S HN 0.169 nan 8.310 nan 0.000 0.472 247 Y N 2.180 122.341 120.300 -0.232 0.000 2.242 247 Y HA -0.131 4.419 4.550 -0.000 0.000 0.291 247 Y C 2.477 178.191 175.900 -0.309 0.000 1.137 247 Y CA 1.711 59.512 58.100 -0.498 0.000 1.181 247 Y CB -0.336 37.813 38.460 -0.517 0.000 0.989 247 Y HN 0.142 nan 8.280 nan 0.000 0.527 248 Q N 0.253 119.926 119.800 -0.212 0.000 2.245 248 Q HA 0.036 4.376 4.340 -0.000 0.000 0.201 248 Q C 2.156 178.001 176.000 -0.258 0.000 0.955 248 Q CA 1.283 56.895 55.803 -0.319 0.000 0.870 248 Q CB -0.407 28.232 28.738 -0.165 0.000 0.945 248 Q HN 0.511 nan 8.270 nan 0.000 0.461 249 A N -0.834 121.945 122.820 -0.069 0.000 1.929 249 A HA -0.064 4.256 4.320 -0.000 0.000 0.216 249 A C 2.139 179.732 177.584 0.015 0.000 1.176 249 A CA 1.433 53.508 52.037 0.063 0.000 0.628 249 A CB -0.533 18.508 19.000 0.068 0.000 0.816 249 A HN 0.243 nan 8.150 nan 0.000 0.444 250 V N -0.027 119.836 119.914 -0.084 0.000 2.379 250 V HA -0.176 3.944 4.120 -0.000 0.000 0.245 250 V C 2.553 178.553 176.094 -0.158 0.000 1.044 250 V CA 2.202 64.464 62.300 -0.063 0.000 1.036 250 V CB -0.540 31.294 31.823 0.019 0.000 0.664 250 V HN 0.707 nan 8.190 nan 0.000 0.453 251 E N -0.129 119.840 120.200 -0.384 0.000 2.118 251 E HA -0.228 4.122 4.350 -0.000 0.000 0.195 251 E C 1.954 178.422 176.600 -0.220 0.000 0.992 251 E CA 1.771 57.919 56.400 -0.421 0.000 0.804 251 E CB -0.332 28.963 29.700 -0.676 0.000 0.741 251 E HN 0.656 nan 8.360 nan 0.000 0.458 252 Y N -0.191 120.042 120.300 -0.111 0.000 2.220 252 Y HA 0.003 4.553 4.550 -0.000 0.000 0.291 252 Y C 2.267 178.142 175.900 -0.042 0.000 1.129 252 Y CA 1.317 59.381 58.100 -0.060 0.000 1.161 252 Y CB -0.393 38.041 38.460 -0.044 0.000 0.997 252 Y HN 0.083 nan 8.280 nan 0.000 0.522 253 M N -0.711 118.967 119.600 0.131 0.000 2.358 253 M HA -0.195 4.285 4.480 -0.000 0.000 0.264 253 M C 2.270 178.598 176.300 0.047 0.000 1.064 253 M CA 1.383 56.727 55.300 0.074 0.000 1.093 253 M CB -0.266 32.371 32.600 0.061 0.000 1.401 253 M HN 0.145 nan 8.290 nan 0.000 0.440 254 R N 0.852 121.366 120.500 0.024 0.000 2.090 254 R HA -0.068 4.272 4.340 -0.000 0.000 0.228 254 R C 1.904 178.217 176.300 0.022 0.000 1.110 254 R CA 1.155 57.261 56.100 0.011 0.000 0.973 254 R CB 0.053 30.338 30.300 -0.024 0.000 0.869 254 R HN 0.294 nan 8.270 nan 0.000 0.440 255 R N -0.590 119.932 120.500 0.036 0.000 2.280 255 R HA 0.040 4.380 4.340 -0.000 0.000 0.207 255 R C 0.454 176.783 176.300 0.049 0.000 1.043 255 R CA 0.688 56.818 56.100 0.050 0.000 1.006 255 R CB 0.220 30.576 30.300 0.093 0.000 0.885 255 R HN 0.437 nan 8.270 nan 0.000 0.467 256 G N 1.510 110.338 108.800 0.047 0.000 2.742 256 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.257 256 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.257 256 G C -0.701 174.216 174.900 0.028 0.000 1.143 256 G CA -0.620 44.500 45.100 0.033 0.000 1.064 256 G HN 0.229 nan 8.290 nan 0.000 0.529 257 E N 0.221 120.441 120.200 0.034 0.000 2.288 257 E HA 0.240 4.589 4.350 -0.000 0.000 0.268 257 E C -0.656 175.945 176.600 0.001 0.000 0.885 257 E CA -0.972 55.433 56.400 0.007 0.000 0.767 257 E CB 1.935 31.630 29.700 -0.009 0.000 1.220 257 E HN 0.327 nan 8.360 nan 0.000 0.427 258 D N 3.068 123.455 120.400 -0.020 0.000 2.531 258 D HA -0.036 4.603 4.640 -0.000 0.000 0.239 258 D C -1.642 174.646 176.300 -0.019 0.000 1.144 258 D CA -1.092 52.895 54.000 -0.023 0.000 0.869 258 D CB 1.116 41.894 40.800 -0.037 0.000 1.160 258 D HN 0.046 nan 8.370 nan 0.000 0.484 259 P HA -0.169 nan 4.420 nan 0.000 0.218 259 P C 1.270 178.564 177.300 -0.009 0.000 1.154 259 P CA 1.647 64.750 63.100 0.005 0.000 0.872 259 P CB 0.169 31.874 31.700 0.007 0.000 0.790 260 T N -0.702 113.833 114.554 -0.032 0.000 2.737 260 T HA -0.095 4.255 4.350 -0.000 0.000 0.265 260 T C 1.633 176.314 174.700 -0.032 0.000 1.038 260 T CA 1.026 63.109 62.100 -0.027 0.000 1.144 260 T CB -0.693 68.155 68.868 -0.034 0.000 0.866 260 T HN -0.023 nan 8.240 nan 0.000 0.434 261 I N 1.658 122.198 120.570 -0.050 0.000 2.493 261 I HA -0.042 4.128 4.170 -0.000 0.000 0.254 261 I C 2.740 178.781 176.117 -0.127 0.000 1.160 261 I CA 0.638 61.887 61.300 -0.085 0.000 1.445 261 I CB -1.634 36.309 38.000 -0.095 0.000 1.086 261 I HN 0.172 nan 8.210 nan 0.000 0.433 262 A N -0.124 122.650 122.820 -0.076 0.000 1.897 262 A HA -0.179 4.141 4.320 -0.000 0.000 0.215 262 A C 2.593 180.199 177.584 0.036 0.000 1.181 262 A CA 1.387 53.404 52.037 -0.034 0.000 0.620 262 A CB -1.120 17.931 19.000 0.085 0.000 0.821 262 A HN 0.453 nan 8.150 nan 0.000 0.443 263 c N -0.760 117.856 118.600 0.028 0.000 2.432 263 c HA -0.119 4.451 4.570 -0.000 0.000 0.277 263 c C 2.933 177.039 174.090 0.027 0.000 1.249 263 c CA 1.356 57.709 56.329 0.039 0.000 1.725 263 c CB -1.260 41.264 42.510 0.023 0.000 2.028 263 c HN 0.660 nan 8.230 nan 0.000 0.477 264 Q N 0.012 119.810 119.800 -0.005 0.000 2.167 264 Q HA -0.165 4.175 4.340 -0.000 0.000 0.202 264 Q C 2.226 178.216 176.000 -0.017 0.000 0.970 264 Q CA 1.225 57.023 55.803 -0.009 0.000 0.855 264 Q CB -0.084 28.640 28.738 -0.025 0.000 0.911 264 Q HN 0.662 nan 8.270 nan 0.000 0.438 265 K N -0.083 120.278 120.400 -0.063 0.000 2.062 265 K HA -0.078 4.242 4.320 -0.000 0.000 0.205 265 K C 2.061 178.697 176.600 0.060 0.000 1.051 265 K CA 0.945 57.182 56.287 -0.083 0.000 0.941 265 K CB 0.011 32.287 32.500 -0.374 0.000 0.719 265 K HN 0.018 nan 8.250 nan 0.000 0.440 266 V N 2.014 122.003 119.914 0.126 0.000 2.407 266 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 266 V C 2.184 178.325 176.094 0.078 0.000 1.055 266 V CA 1.353 63.740 62.300 0.144 0.000 1.049 266 V CB -0.306 31.605 31.823 0.145 0.000 0.662 266 V HN 0.298 nan 8.190 nan 0.000 0.455 267 I N -0.401 120.221 120.570 0.087 0.000 2.353 267 I HA -0.148 4.022 4.170 -0.000 0.000 0.248 267 I C 2.630 178.819 176.117 0.120 0.000 1.119 267 I CA 1.689 63.075 61.300 0.143 0.000 1.417 267 I CB -1.004 37.062 38.000 0.110 0.000 1.078 267 I HN 0.353 nan 8.210 nan 0.000 0.421 268 S N 0.643 116.380 115.700 0.061 0.000 2.383 268 S HA -0.140 4.330 4.470 -0.000 0.000 0.227 268 S C 2.147 176.753 174.600 0.011 0.000 1.026 268 S CA 1.124 59.346 58.200 0.037 0.000 0.981 268 S CB -0.035 63.173 63.200 0.013 0.000 0.818 268 S HN 0.358 nan 8.310 nan 0.000 0.472 269 R N 0.229 120.732 120.500 0.005 0.000 2.075 269 R HA 0.088 4.427 4.340 -0.000 0.000 0.232 269 R C 2.220 178.439 176.300 -0.136 0.000 1.126 269 R CA 1.718 57.815 56.100 -0.005 0.000 0.963 269 R CB -0.376 29.954 30.300 0.051 0.000 0.858 269 R HN 0.475 nan 8.270 nan 0.000 0.435 270 I N 0.389 120.741 120.570 -0.362 0.000 2.286 270 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 270 I C 2.721 178.559 176.117 -0.465 0.000 1.104 270 I CA 1.033 61.808 61.300 -0.875 0.000 1.397 270 I CB -0.402 36.871 38.000 -1.210 0.000 1.072 270 I HN 0.220 nan 8.210 nan 0.000 0.417 271 Q N 1.607 121.352 119.800 -0.092 0.000 2.096 271 Q HA -0.261 4.079 4.340 -0.000 0.000 0.208 271 Q C 2.126 178.135 176.000 0.015 0.000 0.993 271 Q CA 1.800 57.698 55.803 0.158 0.000 0.862 271 Q CB 0.094 28.938 28.738 0.176 0.000 0.915 271 Q HN 0.301 nan 8.270 nan 0.000 0.416 272 K N -0.203 120.154 120.400 -0.072 0.000 2.103 272 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 272 K C 1.892 178.311 176.600 -0.301 0.000 1.048 272 K CA 1.429 57.617 56.287 -0.164 0.000 0.930 272 K CB -0.416 31.967 32.500 -0.195 0.000 0.716 272 K HN 0.541 nan 8.250 nan 0.000 0.444 273 H N -1.765 117.128 119.070 -0.295 0.000 2.525 273 H HA 0.094 4.650 4.556 -0.001 0.000 0.275 273 H C -0.134 174.642 175.328 -0.921 0.000 0.984 273 H CA 0.549 56.270 56.048 -0.545 0.000 1.264 273 H CB 0.353 29.823 29.762 -0.487 0.000 1.432 273 H HN 0.008 nan 8.280 nan 0.000 0.549 274 F N 0.900 120.872 119.950 0.037 0.000 3.094 274 F HA 0.230 4.756 4.527 -0.001 0.000 0.385 274 F C -1.902 174.035 175.800 0.229 0.000 1.231 274 F CA -2.158 55.906 58.000 0.106 0.000 1.207 274 F CB 1.551 40.595 39.000 0.073 0.000 1.703 274 F HN -0.139 nan 8.300 nan 0.000 0.610 275 P HA -0.164 nan 4.420 nan 0.000 0.221 275 P C 0.333 177.776 177.300 0.239 0.000 1.145 275 P CA 1.530 64.764 63.100 0.223 0.000 0.795 275 P CB 0.534 32.305 31.700 0.118 0.000 0.775 276 E N -0.633 119.735 120.200 0.279 0.000 2.685 276 E HA 0.121 4.471 4.350 -0.000 0.000 0.208 276 E C 0.007 176.750 176.600 0.239 0.000 0.996 276 E CA -0.651 55.872 56.400 0.206 0.000 1.054 276 E CB -0.086 29.709 29.700 0.158 0.000 1.075 276 E HN 0.276 nan 8.360 nan 0.000 0.460 277 F N 0.002 120.047 119.950 0.158 0.000 2.399 277 F HA 0.393 4.920 4.527 -0.000 0.000 0.342 277 F C -0.403 175.487 175.800 0.150 0.000 1.106 277 F CA -1.312 56.766 58.000 0.130 0.000 1.196 277 F CB 0.344 39.409 39.000 0.108 0.000 1.163 277 F HN -0.198 nan 8.300 nan 0.000 0.547 278 F N 3.994 123.827 119.950 -0.197 0.000 2.424 278 F HA 0.705 5.231 4.527 -0.001 0.000 0.356 278 F C 0.030 175.619 175.800 -0.351 0.000 1.110 278 F CA -0.677 57.121 58.000 -0.337 0.000 1.161 278 F CB 0.586 39.452 39.000 -0.224 0.000 1.115 278 F HN 0.871 nan 8.300 nan 0.000 0.507 279 G N 3.638 111.824 108.800 -1.022 0.000 2.655 279 G HA2 0.681 4.641 3.960 -0.000 0.000 0.296 279 G HA3 0.681 4.641 3.960 -0.000 0.000 0.296 279 G C -2.423 172.108 174.900 -0.616 0.000 1.485 279 G CA -0.287 44.408 45.100 -0.674 0.000 0.869 279 G HN 1.052 nan 8.290 nan 0.000 0.540 280 A N 0.241 122.719 122.820 -0.571 0.000 2.520 280 A HA 0.914 5.233 4.320 -0.000 0.000 0.298 280 A C -1.165 176.163 177.584 -0.427 0.000 1.051 280 A CA -0.653 50.965 52.037 -0.698 0.000 0.690 280 A CB 2.057 20.105 19.000 -1.588 0.000 1.281 280 A HN 1.664 nan 8.150 nan 0.000 0.402 281 V N 2.501 122.271 119.914 -0.240 0.000 2.876 281 V HA 0.625 4.745 4.120 -0.000 0.000 0.312 281 V C -0.395 175.723 176.094 0.040 0.000 1.085 281 V CA -0.447 61.825 62.300 -0.046 0.000 0.945 281 V CB 1.900 33.723 31.823 0.000 0.000 1.017 281 V HN 0.980 nan 8.190 nan 0.000 0.428 282 I N 0.177 120.774 120.570 0.045 0.000 2.493 282 I HA 0.884 5.054 4.170 -0.000 0.000 0.298 282 I C -0.761 175.360 176.117 0.006 0.000 0.998 282 I CA -0.190 61.088 61.300 -0.036 0.000 1.137 282 I CB 1.786 39.749 38.000 -0.062 0.000 1.310 282 I HN 0.539 nan 8.210 nan 0.000 0.445 283 c N 4.429 123.033 118.600 0.006 0.000 2.802 283 c HA 0.988 5.558 4.570 -0.000 0.000 0.307 283 c C -0.058 174.089 174.090 0.094 0.000 1.222 283 c CA -0.274 56.086 56.329 0.052 0.000 1.580 283 c CB 1.465 44.002 42.510 0.044 0.000 2.119 283 c HN 1.049 nan 8.230 nan 0.000 0.479 284 A N 2.713 125.593 122.820 0.100 0.000 2.512 284 A HA 0.687 5.007 4.320 -0.000 0.000 0.294 284 A C -0.938 176.703 177.584 0.096 0.000 1.054 284 A CA -0.510 51.604 52.037 0.128 0.000 0.756 284 A CB 0.792 19.880 19.000 0.147 0.000 1.293 284 A HN 1.003 nan 8.150 nan 0.000 0.395 285 N N 0.824 119.575 118.700 0.086 0.000 2.476 285 N HA 0.322 5.062 4.740 -0.000 0.000 0.275 285 N C 1.191 176.741 175.510 0.067 0.000 1.190 285 N CA -0.101 52.989 53.050 0.067 0.000 0.977 285 N CB 0.732 39.250 38.487 0.051 0.000 1.200 285 N HN 1.202 nan 8.380 nan 0.000 0.515 286 V N -2.370 117.578 119.914 0.057 0.000 2.764 286 V HA -0.214 3.906 4.120 -0.000 0.000 0.261 286 V C 1.321 177.444 176.094 0.048 0.000 1.108 286 V CA 2.307 64.640 62.300 0.054 0.000 1.129 286 V CB -1.935 29.917 31.823 0.048 0.000 0.701 286 V HN 0.900 nan 8.190 nan 0.000 0.495 287 T N -3.555 111.028 114.554 0.047 0.000 3.122 287 T HA 0.542 4.892 4.350 -0.000 0.000 0.250 287 T C 1.524 176.257 174.700 0.055 0.000 1.067 287 T CA 0.646 62.771 62.100 0.042 0.000 0.966 287 T CB 0.295 69.182 68.868 0.033 0.000 1.002 287 T HN 1.616 nan 8.240 nan 0.000 0.542 288 G N 0.922 109.767 108.800 0.075 0.000 2.176 288 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.232 288 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.232 288 G C 0.129 175.130 174.900 0.168 0.000 0.986 288 G CA -0.083 45.081 45.100 0.106 0.000 0.643 288 G HN 0.699 nan 8.290 nan 0.000 0.522 289 S N 0.185 115.961 115.700 0.127 0.000 2.586 289 S HA 0.742 5.212 4.470 -0.000 0.000 0.274 289 S C -0.136 174.561 174.600 0.161 0.000 1.281 289 S CA 0.209 58.471 58.200 0.104 0.000 1.035 289 S CB 1.030 64.239 63.200 0.016 0.000 0.962 289 S HN 1.055 nan 8.310 nan 0.000 0.512 290 Y N -0.891 119.439 120.300 0.051 0.000 2.805 290 Y HA 0.969 5.519 4.550 -0.001 0.000 0.323 290 Y C 0.013 175.936 175.900 0.039 0.000 1.279 290 Y CA -0.945 57.181 58.100 0.044 0.000 1.103 290 Y CB 0.815 39.315 38.460 0.067 0.000 1.324 290 Y HN 0.907 nan 8.280 nan 0.000 0.498 291 G N -0.541 108.323 108.800 0.106 0.000 2.322 291 G HA2 0.665 4.625 3.960 -0.000 0.000 0.295 291 G HA3 0.665 4.625 3.960 -0.000 0.000 0.295 291 G C -2.135 172.707 174.900 -0.097 0.000 1.369 291 G CA -0.253 44.840 45.100 -0.011 0.000 0.821 291 G HN 1.544 nan 8.290 nan 0.000 0.536 292 A N -1.381 121.388 122.820 -0.085 0.000 2.568 292 A HA 1.183 5.503 4.320 -0.000 0.000 0.291 292 A C -0.463 177.164 177.584 0.070 0.000 1.159 292 A CA 0.217 52.211 52.037 -0.072 0.000 0.679 292 A CB 1.200 20.038 19.000 -0.271 0.000 1.285 292 A HN 2.706 nan 8.150 nan 0.000 0.428 293 A N -1.263 121.618 122.820 0.100 0.000 2.608 293 A HA 0.797 5.116 4.320 -0.000 0.000 0.292 293 A C -0.543 177.043 177.584 0.003 0.000 1.066 293 A CA 0.011 52.088 52.037 0.066 0.000 0.676 293 A CB 0.516 19.534 19.000 0.030 0.000 1.277 293 A HN 2.671 nan 8.150 nan 0.000 0.413 294 c N -0.228 118.357 118.600 -0.024 0.000 3.318 294 c HA 0.851 5.421 4.570 -0.000 0.000 0.322 294 c C -0.506 173.531 174.090 -0.088 0.000 1.398 294 c CA -1.066 55.205 56.329 -0.097 0.000 1.339 294 c CB 0.985 43.439 42.510 -0.092 0.000 1.668 294 c HN 0.986 nan 8.230 nan 0.000 0.462 295 N N 1.028 119.639 118.700 -0.149 0.000 2.518 295 N HA 0.316 5.055 4.740 -0.000 0.000 0.283 295 N C -0.697 174.788 175.510 -0.042 0.000 1.119 295 N CA 0.002 52.960 53.050 -0.153 0.000 0.983 295 N CB 0.922 39.132 38.487 -0.461 0.000 1.139 295 N HN 0.794 nan 8.380 nan 0.000 0.465 296 K N 3.860 124.243 120.400 -0.028 0.000 2.276 296 K HA 0.307 4.627 4.320 -0.000 0.000 0.285 296 K C -0.891 175.736 176.600 0.045 0.000 1.062 296 K CA -0.203 56.078 56.287 -0.010 0.000 0.918 296 K CB 0.295 32.785 32.500 -0.016 0.000 1.055 296 K HN 0.500 nan 8.250 nan 0.000 0.477 297 L N 2.344 123.625 121.223 0.097 0.000 2.309 297 L HA 0.228 4.568 4.340 -0.000 0.000 0.261 297 L C 1.621 178.549 176.870 0.098 0.000 1.021 297 L CA -0.684 54.227 54.840 0.117 0.000 0.823 297 L CB 2.067 44.235 42.059 0.181 0.000 1.366 297 L HN 0.807 nan 8.230 nan 0.000 0.423 298 S N -1.402 114.345 115.700 0.079 0.000 2.402 298 S HA -0.162 4.307 4.470 -0.000 0.000 0.233 298 S C 1.122 175.766 174.600 0.074 0.000 1.030 298 S CA 1.663 59.900 58.200 0.061 0.000 1.003 298 S CB -0.668 62.561 63.200 0.049 0.000 0.813 298 S HN 0.849 nan 8.310 nan 0.000 0.477 299 T N -2.494 112.123 114.554 0.105 0.000 3.248 299 T HA 0.531 4.881 4.350 -0.000 0.000 0.271 299 T C -0.490 174.359 174.700 0.249 0.000 1.005 299 T CA -0.669 61.505 62.100 0.123 0.000 0.902 299 T CB -0.583 68.327 68.868 0.070 0.000 1.102 299 T HN 0.309 nan 8.240 nan 0.000 0.548 300 F N 2.028 122.015 119.950 0.062 0.000 3.482 300 F HA 0.372 4.899 4.527 -0.000 0.000 0.383 300 F C 0.407 176.253 175.800 0.076 0.000 1.242 300 F CA -0.787 57.276 58.000 0.104 0.000 1.339 300 F CB 0.868 39.984 39.000 0.194 0.000 1.855 300 F HN 0.097 nan 8.300 nan 0.000 0.731 301 T N -0.014 114.406 114.554 -0.223 0.000 3.010 301 T HA 0.370 4.720 4.350 -0.000 0.000 0.257 301 T C 0.252 174.763 174.700 -0.315 0.000 1.020 301 T CA 0.089 62.046 62.100 -0.237 0.000 0.938 301 T CB 0.310 69.127 68.868 -0.084 0.000 1.049 301 T HN 0.482 nan 8.240 nan 0.000 0.522 302 Q N 0.326 119.882 119.800 -0.406 0.000 2.359 302 Q HA 0.583 4.923 4.340 -0.000 0.000 0.274 302 Q C -2.199 173.677 176.000 -0.208 0.000 1.074 302 Q CA -0.907 54.758 55.803 -0.231 0.000 0.810 302 Q CB 2.752 31.446 28.738 -0.073 0.000 1.342 302 Q HN 0.314 nan 8.270 nan 0.000 0.427 303 F N 1.438 121.294 119.950 -0.157 0.000 2.427 303 F HA 0.468 4.995 4.527 -0.000 0.000 0.348 303 F C -0.933 174.995 175.800 0.215 0.000 1.125 303 F CA -0.676 57.396 58.000 0.120 0.000 0.989 303 F CB 1.399 40.509 39.000 0.182 0.000 1.165 303 F HN 0.313 nan 8.300 nan 0.000 0.442 304 S N 6.845 122.501 115.700 -0.073 0.000 2.541 304 S HA 0.779 5.249 4.470 -0.000 0.000 0.283 304 S C -1.077 173.248 174.600 -0.460 0.000 1.196 304 S CA -0.361 57.678 58.200 -0.269 0.000 1.062 304 S CB 0.801 63.938 63.200 -0.103 0.000 1.009 304 S HN 0.525 nan 8.310 nan 0.000 0.502 305 F N -0.248 119.421 119.950 -0.469 0.000 2.628 305 F HA 0.641 5.168 4.527 -0.000 0.000 0.309 305 F C -1.025 174.655 175.800 -0.200 0.000 1.108 305 F CA -1.395 56.364 58.000 -0.401 0.000 0.971 305 F CB 0.879 39.553 39.000 -0.543 0.000 1.279 305 F HN 0.185 nan 8.300 nan 0.000 0.441 306 M N 3.481 123.076 119.600 -0.008 0.000 2.216 306 M HA 0.521 5.001 4.480 -0.000 0.000 0.356 306 M C -0.808 175.486 176.300 -0.009 0.000 1.205 306 M CA -0.664 54.602 55.300 -0.056 0.000 1.122 306 M CB 1.379 33.969 32.600 -0.017 0.000 1.571 306 M HN 0.565 nan 8.290 nan 0.000 0.464 307 V N 4.880 124.735 119.914 -0.099 0.000 2.483 307 V HA 0.374 4.494 4.120 -0.000 0.000 0.297 307 V C -1.377 174.686 176.094 -0.051 0.000 1.027 307 V CA -0.755 61.464 62.300 -0.136 0.000 0.855 307 V CB 1.967 33.613 31.823 -0.295 0.000 0.995 307 V HN 0.672 nan 8.190 nan 0.000 0.424 308 Y N 5.476 125.705 120.300 -0.120 0.000 2.331 308 Y HA 0.610 5.159 4.550 -0.001 0.000 0.334 308 Y C -0.214 175.642 175.900 -0.074 0.000 0.960 308 Y CA -1.287 56.767 58.100 -0.077 0.000 1.130 308 Y CB 1.788 40.216 38.460 -0.053 0.000 1.164 308 Y HN 0.799 nan 8.280 nan 0.000 0.458 309 N N 2.363 121.312 118.700 0.415 0.000 2.494 309 N HA 0.161 4.901 4.740 -0.000 0.000 0.270 309 N C -0.220 175.404 175.510 0.189 0.000 1.285 309 N CA -0.318 52.846 53.050 0.190 0.000 0.812 309 N CB 2.067 40.616 38.487 0.103 0.000 1.557 309 N HN 0.454 nan 8.380 nan 0.000 0.487 310 S N 0.830 116.585 115.700 0.093 0.000 2.402 310 S HA -0.184 4.285 4.470 -0.000 0.000 0.233 310 S C 1.343 175.986 174.600 0.072 0.000 1.030 310 S CA 1.422 59.664 58.200 0.070 0.000 1.003 310 S CB -0.369 62.847 63.200 0.026 0.000 0.813 310 S HN 0.689 nan 8.310 nan 0.000 0.477 311 E N 1.799 122.041 120.200 0.070 0.000 2.114 311 E HA -0.192 4.158 4.350 -0.000 0.000 0.199 311 E C 0.312 176.937 176.600 0.043 0.000 1.008 311 E CA 1.265 57.698 56.400 0.055 0.000 0.810 311 E CB 0.011 29.751 29.700 0.067 0.000 0.739 311 E HN 0.615 nan 8.360 nan 0.000 0.456 312 K N -0.210 120.219 120.400 0.049 0.000 2.701 312 K HA 0.268 4.588 4.320 -0.000 0.000 0.212 312 K C -0.986 175.626 176.600 0.021 0.000 1.035 312 K CA -0.254 56.038 56.287 0.007 0.000 1.048 312 K CB 0.484 32.961 32.500 -0.039 0.000 1.234 312 K HN -0.083 nan 8.250 nan 0.000 0.540 313 N N 4.507 123.251 118.700 0.073 0.000 2.598 313 N HA -0.086 4.654 4.740 -0.000 0.000 0.300 313 N C -1.175 174.346 175.510 0.017 0.000 1.224 313 N CA 0.309 53.466 53.050 0.180 0.000 1.125 313 N CB 0.238 38.805 38.487 0.133 0.000 1.468 313 N HN 0.735 nan 8.380 nan 0.000 0.504 314 Q N 0.393 119.969 119.800 -0.373 0.000 2.927 314 Q HA 0.177 4.516 4.340 -0.000 0.000 0.217 314 Q C -3.286 172.070 176.000 -1.074 0.000 1.015 314 Q CA -1.347 54.059 55.803 -0.662 0.000 1.037 314 Q CB 0.652 29.227 28.738 -0.272 0.000 2.023 314 Q HN 0.123 nan 8.270 nan 0.000 0.513 315 P HA 0.106 nan 4.420 nan 0.000 0.275 315 P C -0.609 176.482 177.300 -0.348 0.000 1.228 315 P CA 0.146 62.834 63.100 -0.688 0.000 0.786 315 P CB 1.296 32.780 31.700 -0.360 0.000 0.927 316 T N -1.292 113.116 114.554 -0.243 0.000 2.879 316 T HA 0.304 4.653 4.350 -0.000 0.000 0.290 316 T C -0.402 174.180 174.700 -0.196 0.000 0.993 316 T CA -0.896 61.091 62.100 -0.187 0.000 0.975 316 T CB 1.219 69.996 68.868 -0.153 0.000 0.981 316 T HN 0.428 nan 8.240 nan 0.000 0.439 317 E N 2.445 122.529 120.200 -0.193 0.000 2.384 317 E HA 0.188 4.537 4.350 -0.000 0.000 0.266 317 E C -0.446 175.956 176.600 -0.329 0.000 1.012 317 E CA -0.176 56.074 56.400 -0.250 0.000 0.901 317 E CB 0.554 30.144 29.700 -0.183 0.000 0.967 317 E HN 0.666 nan 8.360 nan 0.000 0.435 318 E N 3.525 123.375 120.200 -0.584 0.000 2.288 318 E HA 0.377 4.727 4.350 -0.000 0.000 0.268 318 E C -1.111 175.047 176.600 -0.736 0.000 0.885 318 E CA -0.940 55.065 56.400 -0.659 0.000 0.767 318 E CB 2.154 31.372 29.700 -0.803 0.000 1.220 318 E HN 0.366 nan 8.360 nan 0.000 0.427 319 K N 1.033 121.218 120.400 -0.358 0.000 2.397 319 K HA 0.450 4.770 4.320 -0.000 0.000 0.253 319 K C -0.715 175.885 176.600 -0.000 0.000 0.932 319 K CA -0.801 55.389 56.287 -0.161 0.000 0.795 319 K CB 2.258 34.698 32.500 -0.100 0.000 1.159 319 K HN 0.314 nan 8.250 nan 0.000 0.424 320 V N -1.222 118.777 119.914 0.142 0.000 2.513 320 V HA 0.413 4.533 4.120 -0.000 0.000 0.299 320 V C -0.447 175.692 176.094 0.075 0.000 1.035 320 V CA -1.045 61.349 62.300 0.157 0.000 0.889 320 V CB 1.553 33.541 31.823 0.276 0.000 0.988 320 V HN 0.569 nan 8.190 nan 0.000 0.440 321 D N 2.332 122.747 120.400 0.024 0.000 2.382 321 D HA 0.300 4.940 4.640 -0.000 0.000 0.245 321 D C 0.217 176.494 176.300 -0.038 0.000 1.120 321 D CA -0.001 53.983 54.000 -0.026 0.000 0.890 321 D CB 1.243 42.030 40.800 -0.023 0.000 1.201 321 D HN 0.831 nan 8.370 nan 0.000 0.433 322 c N 1.920 120.457 118.600 -0.105 0.000 2.595 322 c HA 0.517 5.087 4.570 -0.000 0.000 0.384 322 c C 1.018 175.075 174.090 -0.055 0.000 1.289 322 c CA -0.609 55.655 56.329 -0.109 0.000 2.372 322 c CB -0.432 41.951 42.510 -0.212 0.000 2.593 322 c HN 0.483 nan 8.230 nan 0.000 0.639 323 I N 0.000 120.549 120.570 -0.034 0.000 2.984 323 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 323 I CA 0.000 61.292 61.300 -0.013 0.000 1.566 323 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 323 I HN 0.000 nan 8.210 nan 0.000 0.494