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 1e2o_1_A DATA FIRST_RESID 172 DATA SEQUENCE ARSEKRVPMT RLRKRVAERL LEAKNSTAML TTFNEVNMKP IMDLRKQYGE DATA SEQUENCE AFEKRHGIRL GFMSFYVKAV VEALKRYPEV NASIDGDDVV YHNYFDVSMA DATA SEQUENCE VSTXXGLVTP VLRDVDTLGM ADIEKKIKEL AVKGXDGKLT VEDLTGGNFT DATA SEQUENCE ITNGGVFGSL MSTPIINPPQ SAILGMHAIK DRPMAVNGQV EILPMMYLAL DATA SEQUENCE SYDHRLIDGR ESVGFLVTIK ELLEDPTRLL LDV 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 172 A HA 0.000 nan 4.320 nan 0.000 0.244 172 A C 0.000 177.583 177.584 -0.002 0.000 1.274 172 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 172 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 173 R N 0.775 121.273 120.500 -0.002 0.000 2.543 173 R HA 0.428 4.768 4.340 -0.001 0.000 0.268 173 R C 1.533 177.831 176.300 -0.003 0.000 1.067 173 R CA 0.300 56.398 56.100 -0.003 0.000 1.142 173 R CB 0.695 30.994 30.300 -0.002 0.000 1.110 173 R HN 0.378 nan 8.270 nan 0.000 0.549 174 S N 0.078 115.776 115.700 -0.003 0.000 2.442 174 S HA -0.125 4.345 4.470 -0.001 0.000 0.236 174 S C 0.235 174.833 174.600 -0.004 0.000 1.007 174 S CA 0.957 59.155 58.200 -0.003 0.000 0.965 174 S CB -0.092 63.106 63.200 -0.003 0.000 0.773 174 S HN 0.591 nan 8.310 nan 0.000 0.504 175 E N 0.162 120.360 120.200 -0.004 0.000 2.292 175 E HA 0.481 4.831 4.350 -0.001 0.000 0.272 175 E C -1.170 175.427 176.600 -0.004 0.000 0.881 175 E CA -0.620 55.778 56.400 -0.004 0.000 0.754 175 E CB 1.704 31.401 29.700 -0.004 0.000 1.201 175 E HN -0.013 nan 8.360 nan 0.000 0.425 176 K N 3.184 123.581 120.400 -0.004 0.000 2.483 176 K HA 0.344 4.663 4.320 -0.001 0.000 0.256 176 K C -0.936 175.661 176.600 -0.005 0.000 0.961 176 K CA -0.567 55.718 56.287 -0.004 0.000 0.873 176 K CB 0.986 33.484 32.500 -0.004 0.000 1.107 176 K HN 0.482 nan 8.250 nan 0.000 0.432 177 R N 2.659 123.156 120.500 -0.004 0.000 2.202 177 R HA 0.212 4.551 4.340 -0.001 0.000 0.334 177 R C -0.261 176.036 176.300 -0.004 0.000 1.036 177 R CA -0.444 55.654 56.100 -0.004 0.000 0.878 177 R CB 1.231 31.529 30.300 -0.004 0.000 1.067 177 R HN 0.374 nan 8.270 nan 0.000 0.457 178 V N 2.684 122.595 119.914 -0.005 0.000 2.448 178 V HA 0.521 4.640 4.120 -0.001 0.000 0.295 178 V C -2.298 173.794 176.094 -0.005 0.000 1.025 178 V CA -2.247 60.050 62.300 -0.004 0.000 0.859 178 V CB 1.512 33.332 31.823 -0.005 0.000 0.988 178 V HN 0.588 nan 8.190 nan 0.000 0.431 179 P HA 0.248 nan 4.420 nan 0.000 0.265 179 P C -0.316 176.981 177.300 -0.004 0.000 1.193 179 P CA 0.017 63.114 63.100 -0.004 0.000 0.765 179 P CB 0.300 31.998 31.700 -0.003 0.000 0.823 180 M N 2.749 122.346 119.600 -0.004 0.000 2.307 180 M HA 0.235 4.715 4.480 -0.001 0.000 0.346 180 M C 0.635 176.933 176.300 -0.004 0.000 1.552 180 M CA 0.525 55.822 55.300 -0.005 0.000 1.116 180 M CB -0.558 32.039 32.600 -0.005 0.000 1.889 180 M HN 0.606 nan 8.290 nan 0.000 0.460 181 T N 2.886 117.438 114.554 -0.004 0.000 2.930 181 T HA 0.107 4.457 4.350 -0.001 0.000 0.306 181 T C 1.247 175.945 174.700 -0.003 0.000 1.045 181 T CA -0.353 61.745 62.100 -0.003 0.000 1.134 181 T CB 0.359 69.225 68.868 -0.003 0.000 0.961 181 T HN 0.767 nan 8.240 nan 0.000 0.545 182 R N 1.622 122.121 120.500 -0.002 0.000 2.119 182 R HA -0.131 4.208 4.340 -0.001 0.000 0.246 182 R C 3.025 179.323 176.300 -0.002 0.000 1.146 182 R CA 2.229 58.328 56.100 -0.002 0.000 0.962 182 R CB -1.878 28.421 30.300 -0.001 0.000 0.863 182 R HN 0.829 nan 8.270 nan 0.000 0.442 183 L N 0.196 121.418 121.223 -0.002 0.000 1.994 183 L HA 0.021 4.361 4.340 -0.001 0.000 0.208 183 L C 2.917 179.785 176.870 -0.003 0.000 1.071 183 L CA 3.068 57.907 54.840 -0.001 0.000 0.745 183 L CB -2.196 nan 42.059 nan 0.000 0.892 183 L HN 0.564 nan 8.230 nan 0.000 0.431 184 R N 0.025 120.523 120.500 -0.004 0.000 2.105 184 R HA -0.184 4.156 4.340 -0.001 0.000 0.239 184 R C 2.506 178.803 176.300 -0.006 0.000 1.135 184 R CA 2.024 58.121 56.100 -0.005 0.000 0.967 184 R CB -1.184 29.113 30.300 -0.006 0.000 0.861 184 R HN 0.837 nan 8.270 nan 0.000 0.442 185 K N -0.329 120.068 120.400 -0.005 0.000 2.057 185 K HA -0.154 4.165 4.320 -0.001 0.000 0.207 185 K C 2.825 179.422 176.600 -0.005 0.000 1.049 185 K CA 1.749 58.033 56.287 -0.005 0.000 0.931 185 K CB -0.285 32.213 32.500 -0.005 0.000 0.714 185 K HN 0.457 nan 8.250 nan 0.000 0.440 186 R N 0.625 121.123 120.500 -0.004 0.000 2.062 186 R HA -0.060 4.280 4.340 -0.001 0.000 0.231 186 R C 2.339 178.636 176.300 -0.005 0.000 1.136 186 R CA 1.797 57.894 56.100 -0.004 0.000 0.948 186 R CB -1.583 28.715 30.300 -0.003 0.000 0.845 186 R HN 0.117 nan 8.270 nan 0.000 0.430 187 V N 1.137 121.048 119.914 -0.005 0.000 2.231 187 V HA -0.280 3.840 4.120 -0.001 0.000 0.248 187 V C 3.024 179.113 176.094 -0.009 0.000 1.054 187 V CA 2.273 64.569 62.300 -0.007 0.000 1.015 187 V CB -1.207 30.612 31.823 -0.006 0.000 0.638 187 V HN 0.762 nan 8.190 nan 0.000 0.444 188 A N -0.081 122.734 122.820 -0.009 0.000 1.884 188 A HA -0.333 3.987 4.320 -0.001 0.000 0.219 188 A C 2.375 179.953 177.584 -0.010 0.000 1.197 188 A CA 3.208 55.239 52.037 -0.010 0.000 0.637 188 A CB -1.126 17.868 19.000 -0.009 0.000 0.827 188 A HN 0.680 nan 8.150 nan 0.000 0.450 189 E N -0.991 119.204 120.200 -0.009 0.000 2.085 189 E HA -0.226 4.124 4.350 -0.001 0.000 0.194 189 E C 2.332 178.925 176.600 -0.011 0.000 0.994 189 E CA 3.134 59.528 56.400 -0.009 0.000 0.801 189 E CB -1.362 28.333 29.700 -0.008 0.000 0.743 189 E HN 0.946 nan 8.360 nan 0.000 0.453 190 R N 0.465 120.959 120.500 -0.010 0.000 2.082 190 R HA 0.039 4.379 4.340 -0.001 0.000 0.234 190 R C 2.745 179.035 176.300 -0.015 0.000 1.136 190 R CA 1.728 57.821 56.100 -0.012 0.000 0.935 190 R CB -1.528 28.765 30.300 -0.011 0.000 0.842 190 R HN 0.543 nan 8.270 nan 0.000 0.430 191 L N -0.072 121.142 121.223 -0.015 0.000 2.043 191 L HA -0.175 4.165 4.340 -0.001 0.000 0.212 191 L C 2.764 179.623 176.870 -0.019 0.000 1.075 191 L CA 1.429 56.258 54.840 -0.018 0.000 0.752 191 L CB -0.537 41.513 42.059 -0.016 0.000 0.891 191 L HN 0.379 nan 8.230 nan 0.000 0.432 192 L N 0.491 121.704 121.223 -0.016 0.000 2.093 192 L HA -0.201 4.138 4.340 -0.001 0.000 0.208 192 L C 2.508 179.367 176.870 -0.018 0.000 1.085 192 L CA 1.998 56.828 54.840 -0.016 0.000 0.755 192 L CB -0.558 41.493 42.059 -0.014 0.000 0.904 192 L HN 0.475 nan 8.230 nan 0.000 0.435 193 E N -1.286 118.903 120.200 -0.017 0.000 2.371 193 E HA -0.002 4.347 4.350 -0.001 0.000 0.194 193 E C 1.902 178.489 176.600 -0.022 0.000 1.012 193 E CA 0.756 57.145 56.400 -0.018 0.000 0.860 193 E CB -0.343 29.348 29.700 -0.015 0.000 0.811 193 E HN 0.403 nan 8.360 nan 0.000 0.502 194 A N 1.871 124.677 122.820 -0.024 0.000 1.898 194 A HA -0.107 4.212 4.320 -0.001 0.000 0.216 194 A C 2.175 179.738 177.584 -0.035 0.000 1.181 194 A CA 1.426 53.446 52.037 -0.030 0.000 0.620 194 A CB -0.343 18.638 19.000 -0.031 0.000 0.819 194 A HN 0.148 nan 8.150 nan 0.000 0.442 195 K N -0.888 119.493 120.400 -0.032 0.000 2.365 195 K HA -0.013 4.307 4.320 -0.001 0.000 0.197 195 K C 0.754 177.334 176.600 -0.033 0.000 1.042 195 K CA 0.769 57.035 56.287 -0.036 0.000 0.987 195 K CB 0.055 32.536 32.500 -0.031 0.000 0.779 195 K HN 0.387 nan 8.250 nan 0.000 0.484 196 N N -0.862 117.821 118.700 -0.028 0.000 2.322 196 N HA -0.045 4.695 4.740 -0.001 0.000 0.181 196 N C 1.271 176.765 175.510 -0.026 0.000 1.088 196 N CA 0.378 53.413 53.050 -0.026 0.000 0.885 196 N CB 0.592 39.067 38.487 -0.021 0.000 1.013 196 N HN -0.033 nan 8.380 nan 0.000 0.472 197 S N -0.140 115.543 115.700 -0.028 0.000 2.446 197 S HA 0.015 4.485 4.470 -0.001 0.000 0.225 197 S C 0.881 175.461 174.600 -0.033 0.000 1.016 197 S CA 0.605 58.788 58.200 -0.027 0.000 0.943 197 S CB -0.167 63.018 63.200 -0.025 0.000 0.786 197 S HN 0.459 nan 8.310 nan 0.000 0.508 198 T N -1.067 113.463 114.554 -0.040 0.000 2.948 198 T HA 0.774 5.123 4.350 -0.001 0.000 0.285 198 T C -0.257 174.410 174.700 -0.056 0.000 1.019 198 T CA -0.437 61.633 62.100 -0.049 0.000 1.013 198 T CB 1.706 70.540 68.868 -0.057 0.000 1.117 198 T HN 0.181 nan 8.240 nan 0.000 0.533 199 A N 2.191 124.975 122.820 -0.061 0.000 3.249 199 A HA 0.492 4.812 4.320 -0.001 0.000 0.297 199 A C 0.309 177.824 177.584 -0.115 0.000 1.302 199 A CA -0.717 51.285 52.037 -0.059 0.000 1.074 199 A CB -0.894 18.087 19.000 -0.032 0.000 1.132 199 A HN 0.932 nan 8.150 nan 0.000 0.575 200 M N 1.573 121.087 119.600 -0.142 0.000 2.252 200 M HA 0.398 4.877 4.480 -0.001 0.000 0.348 200 M C -1.217 174.909 176.300 -0.290 0.000 1.334 200 M CA 0.878 56.043 55.300 -0.226 0.000 1.071 200 M CB 0.102 32.611 32.600 -0.152 0.000 1.763 200 M HN 0.505 nan 8.290 nan 0.000 0.452 201 L N 3.232 124.147 121.223 -0.514 0.000 2.341 201 L HA 0.688 5.027 4.340 -0.001 0.000 0.254 201 L C -0.746 175.888 176.870 -0.393 0.000 1.040 201 L CA -0.913 53.642 54.840 -0.475 0.000 0.837 201 L CB 2.913 44.600 42.059 -0.618 0.000 1.425 201 L HN 0.594 nan 8.230 nan 0.000 0.414 202 T N -0.441 113.977 114.554 -0.227 0.000 2.886 202 T HA 0.459 4.808 4.350 -0.001 0.000 0.292 202 T C -0.763 173.703 174.700 -0.391 0.000 1.012 202 T CA -0.449 61.485 62.100 -0.276 0.000 0.982 202 T CB 2.085 70.705 68.868 -0.414 0.000 1.018 202 T HN 0.545 nan 8.240 nan 0.000 0.451 203 T N 2.219 116.552 114.554 -0.368 0.000 2.863 203 T HA 0.797 5.146 4.350 -0.001 0.000 0.285 203 T C -1.455 172.979 174.700 -0.442 0.000 1.009 203 T CA -0.509 61.397 62.100 -0.323 0.000 0.989 203 T CB 0.377 69.173 68.868 -0.119 0.000 1.004 203 T HN 0.348 nan 8.240 nan 0.000 0.455 204 F N 2.544 122.514 119.950 0.032 0.000 2.598 204 F HA 0.718 5.244 4.527 -0.001 0.000 0.327 204 F C 0.556 176.384 175.800 0.047 0.000 1.057 204 F CA -0.893 57.124 58.000 0.029 0.000 0.957 204 F CB 2.139 41.117 39.000 -0.036 0.000 1.278 204 F HN 0.662 nan 8.300 nan 0.000 0.484 205 N N -0.794 118.092 118.700 0.309 0.000 3.261 205 N HA 0.358 5.098 4.740 -0.001 0.000 0.248 205 N C -2.297 173.360 175.510 0.244 0.000 1.498 205 N CA -0.779 52.398 53.050 0.213 0.000 0.884 205 N CB 1.935 40.497 38.487 0.125 0.000 1.428 205 N HN 0.711 nan 8.380 nan 0.000 0.517 206 E N 0.232 120.517 120.200 0.142 0.000 2.367 206 E HA 0.648 4.997 4.350 -0.001 0.000 0.273 206 E C -1.644 174.950 176.600 -0.009 0.000 0.903 206 E CA -0.855 55.568 56.400 0.038 0.000 0.764 206 E CB 2.557 32.213 29.700 -0.073 0.000 1.252 206 E HN 0.238 nan 8.360 nan 0.000 0.446 207 V N 1.442 121.326 119.914 -0.049 0.000 2.876 207 V HA 0.401 4.520 4.120 -0.001 0.000 0.312 207 V C -1.534 174.528 176.094 -0.053 0.000 1.085 207 V CA -0.849 61.432 62.300 -0.032 0.000 0.945 207 V CB 2.144 33.962 31.823 -0.008 0.000 1.017 207 V HN 0.819 nan 8.190 nan 0.000 0.428 208 N N 6.161 124.840 118.700 -0.036 0.000 2.437 208 N HA 0.252 4.992 4.740 -0.001 0.000 0.243 208 N C 0.397 175.896 175.510 -0.019 0.000 1.041 208 N CA -0.368 52.659 53.050 -0.037 0.000 0.940 208 N CB 1.013 39.481 38.487 -0.032 0.000 1.133 208 N HN 0.615 nan 8.380 nan 0.000 0.506 209 M N 2.105 121.698 119.600 -0.011 0.000 2.682 209 M HA 0.011 4.491 4.480 -0.001 0.000 0.235 209 M C 1.409 177.722 176.300 0.021 0.000 1.114 209 M CA 0.268 55.587 55.300 0.031 0.000 1.053 209 M CB -0.789 31.841 32.600 0.049 0.000 1.599 209 M HN 0.454 nan 8.290 nan 0.000 0.520 210 K N 1.985 122.379 120.400 -0.010 0.000 1.978 210 K HA -0.080 4.240 4.320 -0.001 0.000 0.214 210 K C -1.019 175.555 176.600 -0.042 0.000 1.049 210 K CA 1.791 58.066 56.287 -0.019 0.000 0.939 210 K CB -1.502 30.983 32.500 -0.024 0.000 0.721 210 K HN 0.059 nan 8.250 nan 0.000 0.441 211 P HA -0.197 nan 4.420 nan 0.000 0.217 211 P C 1.362 178.576 177.300 -0.144 0.000 1.162 211 P CA 1.804 64.858 63.100 -0.077 0.000 0.901 211 P CB -0.041 31.620 31.700 -0.065 0.000 0.793 212 I N -2.218 118.219 120.570 -0.221 0.000 2.179 212 I HA -0.259 3.910 4.170 -0.001 0.000 0.242 212 I C 2.400 178.307 176.117 -0.351 0.000 1.088 212 I CA 1.613 62.628 61.300 -0.474 0.000 1.357 212 I CB -0.519 37.112 38.000 -0.615 0.000 1.051 212 I HN -0.065 nan 8.210 nan 0.000 0.409 213 M N 0.183 119.694 119.600 -0.148 0.000 2.144 213 M HA -0.264 4.215 4.480 -0.001 0.000 0.260 213 M C 1.665 177.896 176.300 -0.116 0.000 1.067 213 M CA 1.733 56.979 55.300 -0.090 0.000 1.095 213 M CB -0.463 32.166 32.600 0.049 0.000 1.365 213 M HN 0.205 nan 8.290 nan 0.000 0.406 214 D N 0.275 120.612 120.400 -0.106 0.000 2.123 214 D HA -0.067 4.573 4.640 -0.001 0.000 0.200 214 D C 2.057 178.285 176.300 -0.119 0.000 0.976 214 D CA 1.092 55.032 54.000 -0.099 0.000 0.831 214 D CB -0.312 40.440 40.800 -0.080 0.000 0.974 214 D HN 0.327 nan 8.370 nan 0.000 0.469 215 L N 0.623 121.783 121.223 -0.106 0.000 2.042 215 L HA -0.180 4.160 4.340 -0.001 0.000 0.210 215 L C 2.594 179.458 176.870 -0.010 0.000 1.076 215 L CA 1.206 56.042 54.840 -0.006 0.000 0.749 215 L CB -0.182 41.921 42.059 0.074 0.000 0.893 215 L HN 0.000 nan 8.230 nan 0.000 0.432 216 R N -0.707 119.730 120.500 -0.106 0.000 2.092 216 R HA -0.156 4.184 4.340 -0.001 0.000 0.231 216 R C 2.483 178.728 176.300 -0.092 0.000 1.119 216 R CA 1.186 57.214 56.100 -0.120 0.000 0.970 216 R CB -0.328 29.817 30.300 -0.257 0.000 0.864 216 R HN 0.112 nan 8.270 nan 0.000 0.440 217 K N 0.922 121.259 120.400 -0.105 0.000 2.103 217 K HA -0.137 4.182 4.320 -0.001 0.000 0.204 217 K C 2.000 178.529 176.600 -0.118 0.000 1.052 217 K CA 1.485 57.717 56.287 -0.090 0.000 0.945 217 K CB -0.023 32.428 32.500 -0.082 0.000 0.722 217 K HN 0.373 nan 8.250 nan 0.000 0.443 218 Q N -1.602 118.072 119.800 -0.210 0.000 2.020 218 Q HA -0.042 4.297 4.340 -0.001 0.000 0.198 218 Q C 1.222 176.993 176.000 -0.380 0.000 0.974 218 Q CA 1.950 57.521 55.803 -0.388 0.000 0.829 218 Q CB -0.032 28.307 28.738 -0.664 0.000 0.894 218 Q HN 0.738 nan 8.270 nan 0.000 0.433 219 Y N -0.975 119.337 120.300 0.021 0.000 2.524 219 Y HA 0.298 4.848 4.550 -0.000 0.000 0.266 219 Y C 1.733 177.679 175.900 0.078 0.000 1.180 219 Y CA -0.391 57.744 58.100 0.060 0.000 1.244 219 Y CB 0.402 38.914 38.460 0.087 0.000 1.125 219 Y HN 0.255 nan 8.280 nan 0.000 0.524 220 G N 0.893 109.771 108.800 0.129 0.000 2.545 220 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.217 220 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.217 220 G C 1.438 176.433 174.900 0.157 0.000 1.218 220 G CA 1.241 46.399 45.100 0.096 0.000 0.787 220 G HN 0.373 nan 8.290 nan 0.000 0.571 221 E N 0.589 120.859 120.200 0.116 0.000 2.033 221 E HA -0.193 4.157 4.350 -0.001 0.000 0.199 221 E C 3.024 179.706 176.600 0.136 0.000 1.011 221 E CA 0.972 57.435 56.400 0.105 0.000 0.815 221 E CB -0.357 29.384 29.700 0.069 0.000 0.755 221 E HN 0.370 nan 8.360 nan 0.000 0.451 222 A N 1.271 124.188 122.820 0.161 0.000 1.884 222 A HA -0.258 4.061 4.320 -0.001 0.000 0.219 222 A C 2.056 179.742 177.584 0.170 0.000 1.197 222 A CA 1.811 53.939 52.037 0.151 0.000 0.637 222 A CB -1.097 18.026 19.000 0.206 0.000 0.827 222 A HN 0.357 nan 8.150 nan 0.000 0.450 223 F N 0.399 120.416 119.950 0.111 0.000 2.091 223 F HA -0.217 4.310 4.527 -0.001 0.000 0.299 223 F C 2.335 178.229 175.800 0.157 0.000 1.103 223 F CA 2.399 60.503 58.000 0.173 0.000 1.228 223 F CB -0.185 38.891 39.000 0.127 0.000 0.984 223 F HN 0.474 nan 8.300 nan 0.000 0.477 224 E N -0.037 120.353 120.200 0.317 0.000 2.031 224 E HA -0.220 4.129 4.350 -0.001 0.000 0.193 224 E C 2.401 179.031 176.600 0.049 0.000 0.994 224 E CA 1.886 58.396 56.400 0.184 0.000 0.800 224 E CB -0.028 29.761 29.700 0.149 0.000 0.752 224 E HN 0.162 nan 8.360 nan 0.000 0.447 225 K N 0.118 120.532 120.400 0.022 0.000 2.032 225 K HA -0.158 4.161 4.320 -0.001 0.000 0.209 225 K C 2.266 178.793 176.600 -0.121 0.000 1.048 225 K CA 1.711 57.979 56.287 -0.033 0.000 0.927 225 K CB -0.551 31.936 32.500 -0.022 0.000 0.712 225 K HN 0.298 nan 8.250 nan 0.000 0.441 226 R N -0.673 119.694 120.500 -0.221 0.000 2.235 226 R HA -0.052 4.288 4.340 -0.001 0.000 0.213 226 R C 1.184 177.032 176.300 -0.753 0.000 1.059 226 R CA 1.395 57.208 56.100 -0.480 0.000 0.997 226 R CB 0.055 29.995 30.300 -0.600 0.000 0.884 226 R HN 0.521 nan 8.270 nan 0.000 0.462 227 H N -2.504 116.414 119.070 -0.255 0.000 3.535 227 H HA 0.200 4.755 4.556 -0.001 0.000 0.260 227 H C 0.933 176.173 175.328 -0.147 0.000 1.173 227 H CA 0.550 56.431 56.048 -0.279 0.000 1.168 227 H CB 1.543 30.967 29.762 -0.563 0.000 1.568 227 H HN 0.381 nan 8.280 nan 0.000 0.602 228 G N 1.956 110.755 108.800 -0.002 0.000 2.166 228 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.260 228 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.260 228 G C 0.057 174.994 174.900 0.063 0.000 0.986 228 G CA 0.854 45.968 45.100 0.024 0.000 0.683 228 G HN 0.352 nan 8.290 nan 0.000 0.527 229 I N -0.676 119.960 120.570 0.111 0.000 2.647 229 I HA 0.658 4.827 4.170 -0.001 0.000 0.295 229 I C 0.260 176.543 176.117 0.277 0.000 1.078 229 I CA -2.197 59.196 61.300 0.155 0.000 1.048 229 I CB 1.682 39.767 38.000 0.141 0.000 1.239 229 I HN 0.170 nan 8.210 nan 0.000 0.421 230 R N 5.058 125.671 120.500 0.187 0.000 2.490 230 R HA 0.407 4.747 4.340 -0.001 0.000 0.280 230 R C -1.049 175.284 176.300 0.055 0.000 1.077 230 R CA -0.619 55.571 56.100 0.150 0.000 1.065 230 R CB 0.710 31.049 30.300 0.065 0.000 1.003 230 R HN 0.651 nan 8.270 nan 0.000 0.470 231 L N 4.000 125.126 121.223 -0.161 0.000 2.313 231 L HA 0.417 4.757 4.340 -0.001 0.000 0.282 231 L C -0.066 176.605 176.870 -0.331 0.000 1.092 231 L CA 0.637 55.114 54.840 -0.606 0.000 0.831 231 L CB 1.176 42.657 42.059 -0.963 0.000 1.159 231 L HN 0.769 nan 8.230 nan 0.000 0.442 232 G N 3.221 111.849 108.800 -0.288 0.000 3.211 232 G HA2 0.314 4.273 3.960 -0.001 0.000 0.262 232 G HA3 0.314 4.273 3.960 -0.001 0.000 0.262 232 G C 0.042 174.785 174.900 -0.262 0.000 1.352 232 G CA -0.390 44.571 45.100 -0.232 0.000 1.004 232 G HN 0.526 nan 8.290 nan 0.000 0.559 233 F N -0.304 119.563 119.950 -0.139 0.000 2.149 233 F HA 0.056 4.582 4.527 -0.001 0.000 0.294 233 F C 3.035 178.494 175.800 -0.569 0.000 1.095 233 F CA 0.805 58.590 58.000 -0.358 0.000 1.276 233 F CB -0.136 38.564 39.000 -0.501 0.000 1.023 233 F HN 0.044 nan 8.300 nan 0.000 0.480 234 M N 0.566 120.050 119.600 -0.194 0.000 2.147 234 M HA -0.309 4.171 4.480 -0.001 0.000 0.253 234 M C 2.594 178.864 176.300 -0.049 0.000 1.075 234 M CA 2.358 57.608 55.300 -0.084 0.000 1.085 234 M CB -1.826 30.798 32.600 0.040 0.000 1.305 234 M HN 0.328 nan 8.290 nan 0.000 0.409 235 S N -0.376 115.257 115.700 -0.112 0.000 2.383 235 S HA -0.148 4.322 4.470 -0.001 0.000 0.229 235 S C 1.939 176.442 174.600 -0.161 0.000 1.030 235 S CA 1.240 59.344 58.200 -0.160 0.000 1.002 235 S CB -1.090 61.940 63.200 -0.283 0.000 0.829 235 S HN 0.414 nan 8.310 nan 0.000 0.467 236 F N 0.997 120.854 119.950 -0.155 0.000 2.146 236 F HA 0.061 4.588 4.527 -0.000 0.000 0.298 236 F C 2.468 178.308 175.800 0.067 0.000 1.096 236 F CA 1.349 59.297 58.000 -0.086 0.000 1.275 236 F CB -0.609 38.308 39.000 -0.138 0.000 1.008 236 F HN 0.185 nan 8.300 nan 0.000 0.480 237 Y N -0.979 119.464 120.300 0.239 0.000 2.145 237 Y HA -0.234 4.315 4.550 -0.001 0.000 0.286 237 Y C 2.505 178.464 175.900 0.099 0.000 1.145 237 Y CA 0.666 58.859 58.100 0.155 0.000 1.148 237 Y CB -0.789 37.765 38.460 0.157 0.000 0.981 237 Y HN -0.209 nan 8.280 nan 0.000 0.507 238 V N 0.348 120.409 119.914 0.246 0.000 2.332 238 V HA -0.291 3.829 4.120 -0.001 0.000 0.248 238 V C 2.277 178.410 176.094 0.065 0.000 1.055 238 V CA 1.624 64.010 62.300 0.143 0.000 1.038 238 V CB -0.469 31.418 31.823 0.105 0.000 0.651 238 V HN 0.326 nan 8.190 nan 0.000 0.450 239 K N 0.190 120.613 120.400 0.038 0.000 2.057 239 K HA -0.073 4.246 4.320 -0.001 0.000 0.207 239 K C 2.277 178.869 176.600 -0.013 0.000 1.049 239 K CA 1.606 57.885 56.287 -0.013 0.000 0.931 239 K CB -0.732 31.746 32.500 -0.037 0.000 0.714 239 K HN 0.486 nan 8.250 nan 0.000 0.440 240 A N 0.786 123.630 122.820 0.041 0.000 1.873 240 A HA -0.108 4.212 4.320 -0.001 0.000 0.215 240 A C 2.493 180.027 177.584 -0.084 0.000 1.186 240 A CA 1.521 53.559 52.037 0.003 0.000 0.616 240 A CB -0.657 18.384 19.000 0.067 0.000 0.823 240 A HN 0.056 nan 8.150 nan 0.000 0.442 241 V N -0.262 119.618 119.914 -0.057 0.000 2.287 241 V HA -0.250 3.869 4.120 -0.001 0.000 0.248 241 V C 2.597 178.608 176.094 -0.137 0.000 1.053 241 V CA 2.077 64.292 62.300 -0.142 0.000 1.027 241 V CB -0.802 30.982 31.823 -0.064 0.000 0.646 241 V HN 0.372 nan 8.190 nan 0.000 0.447 242 V N -0.110 119.741 119.914 -0.105 0.000 2.332 242 V HA -0.284 3.836 4.120 -0.001 0.000 0.248 242 V C 2.550 178.494 176.094 -0.249 0.000 1.055 242 V CA 2.331 64.513 62.300 -0.196 0.000 1.038 242 V CB -0.631 31.042 31.823 -0.250 0.000 0.651 242 V HN 0.599 nan 8.190 nan 0.000 0.450 243 E N 0.408 120.498 120.200 -0.183 0.000 2.153 243 E HA -0.146 4.204 4.350 -0.001 0.000 0.194 243 E C 2.096 178.629 176.600 -0.111 0.000 0.988 243 E CA 1.478 57.785 56.400 -0.155 0.000 0.811 243 E CB -0.399 29.233 29.700 -0.115 0.000 0.746 243 E HN 0.545 nan 8.360 nan 0.000 0.466 244 A N 0.041 122.781 122.820 -0.134 0.000 1.872 244 A HA -0.090 4.229 4.320 -0.001 0.000 0.214 244 A C 2.015 179.739 177.584 0.234 0.000 1.187 244 A CA 1.111 53.074 52.037 -0.122 0.000 0.614 244 A CB -0.614 17.947 19.000 -0.732 0.000 0.826 244 A HN 0.317 nan 8.150 nan 0.000 0.442 245 L N 0.069 121.442 121.223 0.249 0.000 2.127 245 L HA -0.130 4.209 4.340 -0.001 0.000 0.211 245 L C 2.265 179.337 176.870 0.338 0.000 1.089 245 L CA 1.801 56.862 54.840 0.369 0.000 0.757 245 L CB -0.652 41.590 42.059 0.306 0.000 0.899 245 L HN 0.368 nan 8.230 nan 0.000 0.434 246 K N -1.005 119.486 120.400 0.153 0.000 2.155 246 K HA -0.067 4.253 4.320 -0.001 0.000 0.203 246 K C 1.982 178.613 176.600 0.053 0.000 1.052 246 K CA 0.900 57.257 56.287 0.118 0.000 0.948 246 K CB -0.004 32.442 32.500 -0.089 0.000 0.728 246 K HN 0.316 nan 8.250 nan 0.000 0.448 247 R N -0.621 119.856 120.500 -0.037 0.000 2.276 247 R HA 0.020 4.360 4.340 -0.001 0.000 0.196 247 R C 0.083 176.102 176.300 -0.467 0.000 0.961 247 R CA 0.578 56.509 56.100 -0.281 0.000 1.024 247 R CB 0.335 30.381 30.300 -0.423 0.000 0.940 247 R HN 0.161 nan 8.270 nan 0.000 0.480 248 Y N 0.584 120.984 120.300 0.165 0.000 2.511 248 Y HA 0.232 4.781 4.550 -0.001 0.000 0.356 248 Y C -1.704 174.294 175.900 0.163 0.000 1.002 248 Y CA -2.157 56.047 58.100 0.173 0.000 1.127 248 Y CB 1.283 39.894 38.460 0.251 0.000 1.137 248 Y HN -0.063 nan 8.280 nan 0.000 0.652 249 P HA -0.228 nan 4.420 nan 0.000 0.220 249 P C 0.850 178.297 177.300 0.244 0.000 1.144 249 P CA 1.547 64.801 63.100 0.257 0.000 0.800 249 P CB 0.618 32.466 31.700 0.247 0.000 0.772 250 E N 0.021 120.366 120.200 0.241 0.000 2.085 250 E HA -0.097 4.252 4.350 -0.001 0.000 0.194 250 E C 2.119 178.739 176.600 0.033 0.000 0.994 250 E CA 1.089 57.570 56.400 0.134 0.000 0.801 250 E CB -0.744 29.048 29.700 0.153 0.000 0.743 250 E HN 0.222 nan 8.360 nan 0.000 0.453 251 V N 1.672 121.606 119.914 0.034 0.000 2.809 251 V HA -0.141 3.978 4.120 -0.001 0.000 0.256 251 V C 1.862 177.959 176.094 0.006 0.000 1.080 251 V CA 1.236 63.488 62.300 -0.080 0.000 1.102 251 V CB -0.621 30.965 31.823 -0.395 0.000 0.705 251 V HN 0.294 nan 8.190 nan 0.000 0.475 252 N N -0.122 118.620 118.700 0.069 0.000 2.270 252 N HA 0.224 4.963 4.740 -0.001 0.000 0.198 252 N C 0.392 175.974 175.510 0.120 0.000 1.117 252 N CA 0.218 53.325 53.050 0.095 0.000 0.845 252 N CB 0.237 38.793 38.487 0.115 0.000 0.980 252 N HN 0.483 nan 8.380 nan 0.000 0.486 253 A N -0.167 122.663 122.820 0.017 0.000 2.299 253 A HA 0.728 5.047 4.320 -0.001 0.000 0.332 253 A C -0.395 177.172 177.584 -0.029 0.000 1.131 253 A CA -0.440 51.522 52.037 -0.124 0.000 0.844 253 A CB 1.499 20.150 19.000 -0.582 0.000 1.251 253 A HN 0.201 nan 8.150 nan 0.000 0.486 254 S N -0.721 114.957 115.700 -0.037 0.000 2.677 254 S HA 0.679 5.149 4.470 -0.001 0.000 0.304 254 S C -0.680 173.871 174.600 -0.081 0.000 1.108 254 S CA -0.399 57.808 58.200 0.011 0.000 0.944 254 S CB 1.201 64.481 63.200 0.134 0.000 1.127 254 S HN 0.526 nan 8.310 nan 0.000 0.511 255 I N 1.581 122.124 120.570 -0.046 0.000 2.355 255 I HA 0.283 4.453 4.170 -0.001 0.000 0.288 255 I C -0.887 175.213 176.117 -0.028 0.000 0.999 255 I CA -0.260 61.009 61.300 -0.052 0.000 1.163 255 I CB 1.317 39.291 38.000 -0.042 0.000 1.316 255 I HN 0.619 nan 8.210 nan 0.000 0.454 256 D N 5.421 125.803 120.400 -0.029 0.000 2.479 256 D HA 0.460 5.100 4.640 -0.001 0.000 0.247 256 D C 0.887 177.181 176.300 -0.011 0.000 1.119 256 D CA 0.475 54.468 54.000 -0.012 0.000 0.922 256 D CB 0.633 41.428 40.800 -0.007 0.000 1.014 256 D HN 0.758 nan 8.370 nan 0.000 0.510 257 G N 3.082 111.876 108.800 -0.010 0.000 3.099 257 G HA2 -0.460 3.499 3.960 -0.001 0.000 0.331 257 G HA3 -0.460 3.499 3.960 -0.001 0.000 0.331 257 G C 0.968 175.861 174.900 -0.011 0.000 1.216 257 G CA 0.696 45.791 45.100 -0.009 0.000 0.977 257 G HN 0.651 nan 8.290 nan 0.000 0.600 258 D N 0.927 121.322 120.400 -0.008 0.000 2.440 258 D HA 0.504 5.143 4.640 -0.001 0.000 0.216 258 D C 0.415 176.712 176.300 -0.005 0.000 1.150 258 D CA 0.936 54.932 54.000 -0.007 0.000 0.832 258 D CB 0.117 nan 40.800 nan 0.000 0.992 258 D HN 0.483 nan 8.370 nan 0.000 0.502 259 D N -0.823 119.571 120.400 -0.010 0.000 2.423 259 D HA 0.577 5.217 4.640 -0.001 0.000 0.235 259 D C -0.725 175.552 176.300 -0.039 0.000 1.011 259 D CA -0.553 53.440 54.000 -0.011 0.000 0.963 259 D CB 2.498 43.295 40.800 -0.006 0.000 1.349 259 D HN 0.045 nan 8.370 nan 0.000 0.508 260 V N 1.231 121.115 119.914 -0.050 0.000 2.376 260 V HA 0.265 4.384 4.120 -0.001 0.000 0.287 260 V C -0.138 175.823 176.094 -0.223 0.000 1.015 260 V CA -0.791 61.408 62.300 -0.170 0.000 0.834 260 V CB 1.678 33.399 31.823 -0.171 0.000 1.001 260 V HN 0.275 nan 8.190 nan 0.000 0.428 261 V N 5.942 125.680 119.914 -0.293 0.000 2.304 261 V HA 0.329 4.448 4.120 -0.001 0.000 0.269 261 V C -0.516 175.214 176.094 -0.607 0.000 1.036 261 V CA -0.650 61.458 62.300 -0.320 0.000 0.840 261 V CB 0.086 31.759 31.823 -0.248 0.000 1.036 261 V HN 0.713 nan 8.190 nan 0.000 0.466 262 Y N 3.655 123.765 120.300 -0.316 0.000 2.436 262 Y HA 0.306 4.856 4.550 -0.001 0.000 0.336 262 Y C 0.885 176.524 175.900 -0.434 0.000 1.049 262 Y CA -0.135 57.786 58.100 -0.297 0.000 1.294 262 Y CB 0.036 38.412 38.460 -0.141 0.000 1.179 262 Y HN 0.628 nan 8.280 nan 0.000 0.520 263 H N 1.811 120.808 119.070 -0.123 0.000 2.562 263 H HA 0.221 4.777 4.556 -0.001 0.000 0.314 263 H C 0.301 175.388 175.328 -0.403 0.000 1.079 263 H CA -0.436 55.400 56.048 -0.354 0.000 1.349 263 H CB 0.632 29.901 29.762 -0.823 0.000 1.432 263 H HN 0.529 nan 8.280 nan 0.000 0.479 264 N N 2.490 121.128 118.700 -0.104 0.000 2.314 264 N HA 0.010 4.750 4.740 -0.001 0.000 0.200 264 N C -0.789 174.634 175.510 -0.144 0.000 1.135 264 N CA 0.025 53.020 53.050 -0.091 0.000 0.835 264 N CB 0.076 38.596 38.487 0.056 0.000 0.989 264 N HN 0.604 nan 8.380 nan 0.000 0.478 265 Y N -2.531 117.561 120.300 -0.348 0.000 2.693 265 Y HA 0.691 5.240 4.550 -0.001 0.000 0.331 265 Y C -0.892 174.602 175.900 -0.677 0.000 1.092 265 Y CA -1.613 56.282 58.100 -0.340 0.000 1.131 265 Y CB 0.666 39.080 38.460 -0.077 0.000 1.318 265 Y HN -0.268 nan 8.280 nan 0.000 0.510 266 F N 1.304 121.358 119.950 0.174 0.000 2.691 266 F HA 0.355 4.882 4.527 -0.001 0.000 0.371 266 F C -1.232 174.650 175.800 0.136 0.000 1.159 266 F CA -0.854 57.194 58.000 0.080 0.000 1.174 266 F CB 0.868 39.907 39.000 0.065 0.000 1.419 266 F HN 0.376 nan 8.300 nan 0.000 0.514 267 D N 2.170 122.712 120.400 0.238 0.000 2.217 267 D HA 0.547 5.186 4.640 -0.001 0.000 0.243 267 D C -0.603 175.806 176.300 0.183 0.000 1.054 267 D CA -0.217 53.913 54.000 0.217 0.000 0.838 267 D CB 2.895 43.830 40.800 0.226 0.000 1.162 267 D HN 0.074 nan 8.370 nan 0.000 0.472 268 V N 1.881 121.907 119.914 0.187 0.000 2.483 268 V HA 0.239 4.358 4.120 -0.001 0.000 0.297 268 V C 0.111 176.303 176.094 0.164 0.000 1.027 268 V CA -0.732 61.700 62.300 0.219 0.000 0.855 268 V CB 1.884 33.859 31.823 0.253 0.000 0.995 268 V HN 0.458 nan 8.190 nan 0.000 0.424 269 S N 5.799 121.579 115.700 0.134 0.000 2.549 269 S HA 0.525 4.995 4.470 -0.001 0.000 0.279 269 S C -0.219 174.432 174.600 0.085 0.000 1.321 269 S CA -0.168 58.080 58.200 0.079 0.000 1.054 269 S CB 0.493 63.711 63.200 0.030 0.000 0.899 269 S HN 0.692 nan 8.310 nan 0.000 0.497 270 M N 3.159 122.803 119.600 0.073 0.000 2.106 270 M HA 0.382 4.862 4.480 -0.001 0.000 0.288 270 M C -0.512 175.821 176.300 0.054 0.000 0.941 270 M CA -0.652 54.693 55.300 0.076 0.000 0.934 270 M CB 1.300 33.956 32.600 0.094 0.000 1.551 270 M HN 0.741 nan 8.290 nan 0.000 0.437 271 A N 3.847 126.692 122.820 0.042 0.000 2.522 271 A HA 0.371 4.690 4.320 -0.001 0.000 0.256 271 A C -0.594 177.018 177.584 0.047 0.000 1.086 271 A CA -0.002 52.058 52.037 0.038 0.000 0.763 271 A CB 0.091 19.110 19.000 0.031 0.000 1.024 271 A HN 0.655 nan 8.150 nan 0.000 0.502 272 V N 4.218 124.162 119.914 0.049 0.000 2.540 272 V HA 0.521 4.640 4.120 -0.001 0.000 0.302 272 V C 0.458 176.588 176.094 0.061 0.000 1.035 272 V CA -0.078 62.252 62.300 0.051 0.000 0.873 272 V CB 2.017 33.868 31.823 0.046 0.000 0.992 272 V HN 1.181 nan 8.190 nan 0.000 0.428 273 S N 4.949 120.694 115.700 0.075 0.000 2.579 273 S HA 0.826 5.296 4.470 -0.001 0.000 0.275 273 S C 0.121 174.761 174.600 0.066 0.000 1.345 273 S CA 0.354 58.610 58.200 0.094 0.000 1.031 273 S CB 1.281 64.564 63.200 0.139 0.000 0.892 273 S HN 1.582 nan 8.310 nan 0.000 0.529 278 L N 0.509 121.752 121.223 0.032 0.000 2.375 278 L HA 0.716 5.055 4.340 -0.001 0.000 0.271 278 L C 0.275 177.165 176.870 0.034 0.000 1.107 278 L CA -0.292 54.577 54.840 0.047 0.000 0.806 278 L CB 1.654 43.748 42.059 0.059 0.000 1.146 278 L HN 0.689 nan 8.230 nan 0.000 0.447 279 V N 0.001 119.936 119.914 0.036 0.000 2.876 279 V HA 0.539 4.659 4.120 -0.001 0.000 0.312 279 V C -0.198 175.913 176.094 0.029 0.000 1.085 279 V CA -0.628 61.688 62.300 0.028 0.000 0.945 279 V CB 1.638 33.477 31.823 0.026 0.000 1.017 279 V HN 0.673 nan 8.190 nan 0.000 0.428 280 T N 4.299 118.866 114.554 0.022 0.000 3.400 280 T HA 0.397 4.747 4.350 -0.001 0.000 0.364 280 T C -2.503 172.214 174.700 0.029 0.000 1.636 280 T CA -0.780 61.334 62.100 0.023 0.000 1.211 280 T CB 0.287 69.161 68.868 0.010 0.000 1.180 280 T HN 0.562 nan 8.240 nan 0.000 0.730 281 P HA 0.263 nan 4.420 nan 0.000 0.272 281 P C -0.604 176.724 177.300 0.047 0.000 1.230 281 P CA -0.485 62.638 63.100 0.038 0.000 0.788 281 P CB 0.713 32.437 31.700 0.040 0.000 0.949 282 V N 3.137 123.080 119.914 0.049 0.000 2.435 282 V HA 0.295 4.415 4.120 -0.001 0.000 0.290 282 V C 0.182 176.318 176.094 0.070 0.000 1.030 282 V CA -0.576 61.762 62.300 0.063 0.000 0.881 282 V CB 1.128 32.987 31.823 0.060 0.000 0.983 282 V HN 0.340 nan 8.190 nan 0.000 0.445 283 L N 5.843 127.119 121.223 0.088 0.000 2.257 283 L HA 0.541 4.880 4.340 -0.001 0.000 0.290 283 L C 0.361 177.295 176.870 0.107 0.000 1.044 283 L CA -0.321 54.572 54.840 0.089 0.000 0.810 283 L CB 0.841 42.957 42.059 0.095 0.000 1.193 283 L HN 0.568 nan 8.230 nan 0.000 0.425 284 R N 3.205 123.761 120.500 0.094 0.000 2.368 284 R HA 0.222 4.561 4.340 -0.001 0.000 0.302 284 R C -0.500 175.874 176.300 0.124 0.000 1.002 284 R CA -0.778 55.390 56.100 0.113 0.000 0.929 284 R CB 0.933 31.280 30.300 0.077 0.000 1.073 284 R HN 0.596 nan 8.270 nan 0.000 0.464 285 D N 1.415 121.922 120.400 0.179 0.000 2.689 285 D HA -0.112 4.527 4.640 -0.001 0.000 0.237 285 D C 1.154 177.545 176.300 0.151 0.000 1.148 285 D CA 1.001 55.117 54.000 0.194 0.000 0.656 285 D CB -0.989 39.896 40.800 0.142 0.000 1.050 285 D HN 0.488 nan 8.370 nan 0.000 0.426 286 V N -1.701 118.304 119.914 0.152 0.000 3.026 286 V HA -0.223 3.897 4.120 -0.001 0.000 0.265 286 V C 2.031 178.154 176.094 0.047 0.000 1.121 286 V CA 1.895 64.249 62.300 0.091 0.000 1.142 286 V CB -0.222 31.657 31.823 0.093 0.000 0.730 286 V HN 0.288 nan 8.190 nan 0.000 0.503 287 D N 1.772 122.213 120.400 0.068 0.000 2.312 287 D HA -0.152 4.488 4.640 -0.001 0.000 0.211 287 D C 1.814 178.115 176.300 0.001 0.000 0.964 287 D CA 1.561 55.542 54.000 -0.031 0.000 0.877 287 D CB -0.201 40.569 40.800 -0.051 0.000 0.924 287 D HN 0.676 nan 8.370 nan 0.000 0.515 288 T N -2.280 112.299 114.554 0.043 0.000 3.001 288 T HA 0.205 4.554 4.350 -0.001 0.000 0.251 288 T C 0.746 175.453 174.700 0.012 0.000 1.040 288 T CA -0.555 61.563 62.100 0.031 0.000 0.985 288 T CB 0.073 68.971 68.868 0.051 0.000 1.011 288 T HN -0.128 nan 8.240 nan 0.000 0.509 289 L N 2.413 123.642 121.223 0.009 0.000 2.395 289 L HA 0.676 5.016 4.340 -0.001 0.000 0.269 289 L C 1.058 177.910 176.870 -0.031 0.000 1.133 289 L CA -0.330 54.507 54.840 -0.005 0.000 0.812 289 L CB 0.578 42.639 42.059 0.005 0.000 1.125 289 L HN 0.354 nan 8.230 nan 0.000 0.452 290 G N 1.995 110.768 108.800 -0.045 0.000 2.477 290 G HA2 0.403 4.363 3.960 -0.001 0.000 0.304 290 G HA3 0.403 4.363 3.960 -0.001 0.000 0.304 290 G C 0.821 175.670 174.900 -0.086 0.000 1.175 290 G CA -0.583 44.472 45.100 -0.074 0.000 0.907 290 G HN 0.656 nan 8.290 nan 0.000 0.509 291 M N 0.988 120.526 119.600 -0.104 0.000 2.108 291 M HA -0.168 4.311 4.480 -0.001 0.000 0.261 291 M C 2.896 179.203 176.300 0.012 0.000 1.066 291 M CA 1.910 57.157 55.300 -0.088 0.000 1.107 291 M CB -0.382 32.126 32.600 -0.154 0.000 1.356 291 M HN 0.646 nan 8.290 nan 0.000 0.406 292 A N 0.587 123.366 122.820 -0.069 0.000 1.883 292 A HA -0.211 4.109 4.320 -0.001 0.000 0.217 292 A C 1.730 179.283 177.584 -0.051 0.000 1.186 292 A CA 2.128 54.074 52.037 -0.152 0.000 0.624 292 A CB -0.778 17.806 19.000 -0.693 0.000 0.822 292 A HN 0.419 nan 8.150 nan 0.000 0.444 293 D N 0.114 120.473 120.400 -0.069 0.000 2.084 293 D HA -0.134 4.506 4.640 -0.001 0.000 0.194 293 D C 1.899 178.196 176.300 -0.005 0.000 0.990 293 D CA 1.368 55.352 54.000 -0.027 0.000 0.826 293 D CB -0.441 40.343 40.800 -0.027 0.000 0.971 293 D HN 0.529 nan 8.370 nan 0.000 0.453 294 I N 1.268 121.831 120.570 -0.012 0.000 2.264 294 I HA -0.211 3.958 4.170 -0.001 0.000 0.248 294 I C 2.252 178.373 176.117 0.008 0.000 1.111 294 I CA 0.968 62.268 61.300 -0.001 0.000 1.382 294 I CB -0.191 37.797 38.000 -0.018 0.000 1.060 294 I HN -0.055 nan 8.210 nan 0.000 0.418 295 E N 1.181 121.387 120.200 0.010 0.000 2.106 295 E HA -0.172 4.177 4.350 -0.001 0.000 0.192 295 E C 2.110 178.734 176.600 0.039 0.000 0.984 295 E CA 1.057 57.474 56.400 0.027 0.000 0.806 295 E CB -0.071 29.672 29.700 0.071 0.000 0.750 295 E HN 0.544 nan 8.360 nan 0.000 0.458 296 K N 0.732 121.153 120.400 0.036 0.000 2.007 296 K HA -0.077 4.242 4.320 -0.001 0.000 0.206 296 K C 2.554 179.172 176.600 0.030 0.000 1.047 296 K CA 1.547 57.854 56.287 0.033 0.000 0.937 296 K CB -0.229 32.286 32.500 0.025 0.000 0.718 296 K HN 0.005 nan 8.250 nan 0.000 0.438 297 K N 1.824 122.241 120.400 0.027 0.000 2.032 297 K HA -0.132 4.187 4.320 -0.001 0.000 0.209 297 K C 1.949 178.570 176.600 0.036 0.000 1.048 297 K CA 1.798 58.103 56.287 0.030 0.000 0.927 297 K CB -1.180 31.339 32.500 0.032 0.000 0.712 297 K HN 0.150 nan 8.250 nan 0.000 0.441 298 I N 0.383 120.976 120.570 0.038 0.000 2.208 298 I HA -0.309 3.861 4.170 -0.001 0.000 0.245 298 I C 2.841 178.981 176.117 0.040 0.000 1.097 298 I CA 1.930 63.255 61.300 0.043 0.000 1.363 298 I CB -0.114 37.912 38.000 0.044 0.000 1.051 298 I HN 0.428 nan 8.210 nan 0.000 0.413 299 K N 1.060 121.482 120.400 0.037 0.000 2.057 299 K HA -0.212 4.107 4.320 -0.001 0.000 0.207 299 K C 1.966 178.586 176.600 0.033 0.000 1.049 299 K CA 1.473 57.781 56.287 0.035 0.000 0.931 299 K CB -0.005 32.517 32.500 0.036 0.000 0.714 299 K HN 0.284 nan 8.250 nan 0.000 0.440 300 E N 0.587 120.805 120.200 0.031 0.000 2.048 300 E HA -0.243 4.106 4.350 -0.001 0.000 0.202 300 E C 2.054 178.672 176.600 0.030 0.000 1.021 300 E CA 1.927 58.344 56.400 0.028 0.000 0.825 300 E CB -0.195 29.521 29.700 0.027 0.000 0.756 300 E HN 0.296 nan 8.360 nan 0.000 0.454 301 L N 0.306 121.549 121.223 0.033 0.000 2.042 301 L HA -0.196 4.144 4.340 -0.001 0.000 0.210 301 L C 2.633 179.524 176.870 0.035 0.000 1.076 301 L CA 1.032 55.893 54.840 0.034 0.000 0.749 301 L CB -0.640 41.442 42.059 0.039 0.000 0.893 301 L HN 0.157 nan 8.230 nan 0.000 0.432 302 A N -0.421 122.421 122.820 0.036 0.000 1.933 302 A HA -0.146 4.173 4.320 -0.001 0.000 0.218 302 A C 2.419 180.023 177.584 0.033 0.000 1.175 302 A CA 1.796 53.855 52.037 0.037 0.000 0.628 302 A CB -0.765 18.257 19.000 0.037 0.000 0.814 302 A HN 0.195 nan 8.150 nan 0.000 0.444 303 V N -0.093 119.839 119.914 0.031 0.000 2.379 303 V HA -0.177 3.942 4.120 -0.001 0.000 0.245 303 V C 2.282 178.392 176.094 0.026 0.000 1.044 303 V CA 2.101 64.417 62.300 0.028 0.000 1.036 303 V CB -0.442 31.396 31.823 0.026 0.000 0.664 303 V HN 0.543 nan 8.190 nan 0.000 0.453 304 K N 0.072 120.488 120.400 0.026 0.000 2.442 304 K HA -0.044 4.275 4.320 -0.001 0.000 0.199 304 K C 1.046 177.661 176.600 0.025 0.000 1.044 304 K CA 0.669 56.971 56.287 0.024 0.000 0.941 304 K CB -0.314 32.200 32.500 0.023 0.000 0.759 304 K HN 0.580 nan 8.250 nan 0.000 0.472 308 G N 0.394 109.205 108.800 0.019 0.000 2.141 308 G HA2 -0.084 3.876 3.960 -0.001 0.000 0.195 308 G HA3 -0.084 3.876 3.960 -0.001 0.000 0.195 308 G C 0.418 175.328 174.900 0.015 0.000 1.012 308 G CA 0.788 45.898 45.100 0.017 0.000 0.696 308 G HN 0.772 nan 8.290 nan 0.000 0.508 309 K N -0.500 119.910 120.400 0.016 0.000 2.576 309 K HA 0.387 4.706 4.320 -0.001 0.000 0.209 309 K C 0.422 177.031 176.600 0.016 0.000 1.049 309 K CA -0.548 55.748 56.287 0.015 0.000 1.140 309 K CB 0.661 33.169 32.500 0.015 0.000 0.871 309 K HN 0.213 nan 8.250 nan 0.000 0.479 310 L N 2.783 124.016 121.223 0.017 0.000 2.407 310 L HA 0.042 4.382 4.340 -0.001 0.000 0.282 310 L C 0.482 177.362 176.870 0.015 0.000 1.110 310 L CA 0.406 55.256 54.840 0.018 0.000 0.863 310 L CB 0.241 42.312 42.059 0.020 0.000 1.207 310 L HN 0.214 nan 8.230 nan 0.000 0.454 311 T N 0.382 114.945 114.554 0.015 0.000 2.910 311 T HA 0.149 4.499 4.350 -0.001 0.000 0.293 311 T C 1.202 175.910 174.700 0.013 0.000 1.015 311 T CA -0.555 61.553 62.100 0.012 0.000 1.094 311 T CB 1.363 70.237 68.868 0.011 0.000 0.968 311 T HN 0.280 nan 8.240 nan 0.000 0.521 312 V N 2.118 122.039 119.914 0.011 0.000 3.026 312 V HA 0.016 4.136 4.120 -0.001 0.000 0.265 312 V C 2.753 178.854 176.094 0.011 0.000 1.121 312 V CA 2.562 64.868 62.300 0.011 0.000 1.142 312 V CB -1.487 30.341 31.823 0.009 0.000 0.730 312 V HN 1.110 nan 8.190 nan 0.000 0.503 313 E N -0.792 119.415 120.200 0.011 0.000 2.347 313 E HA -0.204 4.145 4.350 -0.001 0.000 0.196 313 E C 1.653 178.262 176.600 0.014 0.000 1.008 313 E CA 1.304 57.710 56.400 0.010 0.000 0.852 313 E CB -0.337 nan 29.700 nan 0.000 0.783 313 E HN 0.818 nan 8.360 nan 0.000 0.505 314 D N -0.203 120.207 120.400 0.017 0.000 2.262 314 D HA 0.007 4.646 4.640 -0.001 0.000 0.212 314 D C 1.516 177.831 176.300 0.024 0.000 0.964 314 D CA 0.147 54.160 54.000 0.022 0.000 0.875 314 D CB 0.242 41.056 40.800 0.023 0.000 0.996 314 D HN 0.261 nan 8.370 nan 0.000 0.497 315 L N 1.623 122.858 121.223 0.020 0.000 2.627 315 L HA 0.110 4.450 4.340 -0.001 0.000 0.233 315 L C 0.851 177.732 176.870 0.018 0.000 1.144 315 L CA 0.623 55.474 54.840 0.019 0.000 0.892 315 L CB -1.418 40.650 42.059 0.016 0.000 1.039 315 L HN 0.030 nan 8.230 nan 0.000 0.442 316 T N -3.185 111.380 114.554 0.019 0.000 2.940 316 T HA 0.732 5.082 4.350 -0.001 0.000 0.288 316 T C 0.565 175.280 174.700 0.024 0.000 1.033 316 T CA -0.031 62.080 62.100 0.018 0.000 1.033 316 T CB 2.964 71.841 68.868 0.015 0.000 1.079 316 T HN 0.323 nan 8.240 nan 0.000 0.496 317 G N 0.327 109.141 108.800 0.023 0.000 2.499 317 G HA2 0.374 4.333 3.960 -0.001 0.000 0.232 317 G HA3 0.374 4.333 3.960 -0.001 0.000 0.232 317 G C 0.297 175.210 174.900 0.023 0.000 1.251 317 G CA 0.143 45.262 45.100 0.032 0.000 0.917 317 G HN 2.806 nan 8.290 nan 0.000 0.580 318 G N -1.435 107.390 108.800 0.041 0.000 3.019 318 G HA2 0.088 4.048 3.960 -0.001 0.000 0.686 318 G HA3 0.088 4.048 3.960 -0.001 0.000 0.686 318 G C 0.221 175.097 174.900 -0.040 0.000 1.056 318 G CA 0.747 45.867 45.100 0.034 0.000 0.774 318 G HN 1.428 nan 8.290 nan 0.000 0.583 319 N N -0.134 118.542 118.700 -0.040 0.000 2.432 319 N HA 0.329 5.068 4.740 -0.001 0.000 0.174 319 N C 0.440 175.995 175.510 0.075 0.000 1.037 319 N CA 0.427 53.400 53.050 -0.129 0.000 0.892 319 N CB 0.555 38.921 38.487 -0.202 0.000 1.049 319 N HN 0.497 nan 8.380 nan 0.000 0.442 320 F N 0.442 120.375 119.950 -0.027 0.000 2.626 320 F HA 0.439 4.965 4.527 -0.001 0.000 0.311 320 F C -1.368 174.451 175.800 0.032 0.000 1.088 320 F CA -0.493 57.513 58.000 0.010 0.000 0.949 320 F CB 2.126 41.164 39.000 0.064 0.000 1.322 320 F HN -0.354 nan 8.300 nan 0.000 0.461 321 T N 4.669 118.851 114.554 -0.620 0.000 2.876 321 T HA 0.634 4.983 4.350 -0.001 0.000 0.289 321 T C -0.984 173.505 174.700 -0.351 0.000 1.014 321 T CA -0.463 61.452 62.100 -0.308 0.000 0.986 321 T CB 1.549 70.270 68.868 -0.244 0.000 1.021 321 T HN 0.406 nan 8.240 nan 0.000 0.458 322 I N 2.018 122.587 120.570 -0.001 0.000 2.418 322 I HA 0.425 4.594 4.170 -0.001 0.000 0.287 322 I C -0.027 176.107 176.117 0.029 0.000 1.008 322 I CA -0.628 60.726 61.300 0.090 0.000 1.104 322 I CB 2.038 40.175 38.000 0.229 0.000 1.264 322 I HN 0.456 nan 8.210 nan 0.000 0.438 323 T N 5.508 120.053 114.554 -0.015 0.000 2.809 323 T HA 0.298 4.647 4.350 -0.001 0.000 0.284 323 T C -0.489 174.177 174.700 -0.057 0.000 0.992 323 T CA -0.555 61.531 62.100 -0.024 0.000 0.957 323 T CB 0.802 69.649 68.868 -0.036 0.000 0.942 323 T HN 0.498 nan 8.240 nan 0.000 0.439 324 N N 2.485 121.159 118.700 -0.044 0.000 2.508 324 N HA 0.554 5.293 4.740 -0.001 0.000 0.285 324 N C 0.695 176.113 175.510 -0.154 0.000 1.144 324 N CA 0.210 53.201 53.050 -0.098 0.000 0.978 324 N CB 1.668 40.119 38.487 -0.060 0.000 1.180 324 N HN 0.860 nan 8.380 nan 0.000 0.484 325 G N 0.012 108.680 108.800 -0.220 0.000 3.193 325 G HA2 0.055 4.015 3.960 -0.001 0.000 0.183 325 G HA3 0.055 4.015 3.960 -0.001 0.000 0.183 325 G C 0.956 175.736 174.900 -0.200 0.000 1.254 325 G CA 0.420 45.411 45.100 -0.182 0.000 0.898 325 G HN 0.635 nan 8.290 nan 0.000 0.816 326 G N 1.704 110.395 108.800 -0.181 0.000 2.462 326 G HA2 -0.124 3.836 3.960 -0.001 0.000 0.220 326 G HA3 -0.124 3.836 3.960 -0.001 0.000 0.220 326 G C 1.991 176.788 174.900 -0.172 0.000 1.121 326 G CA 2.403 47.440 45.100 -0.105 0.000 0.758 326 G HN 1.011 nan 8.290 nan 0.000 0.559 327 V N -2.097 117.600 119.914 -0.362 0.000 2.546 327 V HA -0.144 3.975 4.120 -0.001 0.000 0.254 327 V C 2.293 178.192 176.094 -0.326 0.000 1.076 327 V CA 1.861 63.906 62.300 -0.425 0.000 1.087 327 V CB -0.896 30.531 31.823 -0.660 0.000 0.674 327 V HN 0.368 nan 8.190 nan 0.000 0.470 328 F N 1.356 121.314 119.950 0.013 0.000 2.714 328 F HA 0.605 5.132 4.527 -0.001 0.000 0.294 328 F C 1.932 177.745 175.800 0.021 0.000 1.120 328 F CA 0.409 58.419 58.000 0.017 0.000 1.398 328 F CB 0.321 39.331 39.000 0.016 0.000 1.120 328 F HN 0.390 nan 8.300 nan 0.000 0.589 329 G N 0.737 109.624 108.800 0.146 0.000 2.141 329 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.164 329 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.164 329 G C 0.030 175.007 174.900 0.129 0.000 1.009 329 G CA -0.044 45.120 45.100 0.108 0.000 0.677 329 G HN 0.220 nan 8.290 nan 0.000 0.508 330 S N 0.027 115.828 115.700 0.169 0.000 2.466 330 S HA 0.382 4.851 4.470 -0.001 0.000 0.286 330 S C 1.669 176.407 174.600 0.230 0.000 1.221 330 S CA 0.191 58.521 58.200 0.216 0.000 1.091 330 S CB 0.635 63.999 63.200 0.274 0.000 0.956 330 S HN 0.861 nan 8.310 nan 0.000 0.501 331 L N 5.983 127.294 121.223 0.147 0.000 2.005 331 L HA 0.386 4.725 4.340 -0.001 0.000 0.207 331 L C 0.699 177.565 176.870 -0.008 0.000 1.072 331 L CA 1.548 56.452 54.840 0.107 0.000 0.744 331 L CB -0.132 41.960 42.059 0.055 0.000 0.895 331 L HN 0.830 nan 8.230 nan 0.000 0.433 332 M N -1.527 117.965 119.600 -0.179 0.000 2.490 332 M HA 0.465 4.945 4.480 -0.001 0.000 0.286 332 M C -1.579 174.609 176.300 -0.186 0.000 1.185 332 M CA -0.076 54.853 55.300 -0.618 0.000 0.912 332 M CB 1.807 33.993 32.600 -0.690 0.000 1.744 332 M HN 0.167 nan 8.290 nan 0.000 0.494 333 S N 0.550 116.282 115.700 0.055 0.000 2.655 333 S HA 0.677 5.147 4.470 -0.001 0.000 0.266 333 S C -1.048 173.761 174.600 0.349 0.000 1.149 333 S CA -0.417 57.930 58.200 0.245 0.000 0.818 333 S CB 1.667 65.046 63.200 0.299 0.000 1.130 333 S HN 0.848 nan 8.310 nan 0.000 0.476 334 T N -0.024 114.667 114.554 0.229 0.000 2.801 334 T HA 0.715 5.065 4.350 -0.001 0.000 0.306 334 T C -2.922 171.831 174.700 0.089 0.000 1.020 334 T CA -1.373 60.824 62.100 0.161 0.000 0.948 334 T CB 0.226 69.160 68.868 0.110 0.000 0.962 334 T HN 0.440 nan 8.240 nan 0.000 0.465 335 P HA 0.425 nan 4.420 nan 0.000 0.274 335 P C -0.447 176.843 177.300 -0.016 0.000 1.231 335 P CA -0.852 62.259 63.100 0.020 0.000 0.790 335 P CB 0.757 32.456 31.700 -0.001 0.000 0.951 336 I N 2.224 122.778 120.570 -0.027 0.000 2.385 336 I HA 0.275 4.445 4.170 -0.001 0.000 0.294 336 I C 0.169 176.248 176.117 -0.063 0.000 0.988 336 I CA -1.041 60.234 61.300 -0.042 0.000 1.265 336 I CB 0.603 38.585 38.000 -0.030 0.000 1.388 336 I HN 0.215 nan 8.210 nan 0.000 0.480 337 I N 5.850 126.376 120.570 -0.073 0.000 2.938 337 I HA 0.034 4.204 4.170 -0.001 0.000 0.285 337 I C 0.423 176.495 176.117 -0.075 0.000 1.182 337 I CA 0.120 61.368 61.300 -0.087 0.000 1.388 337 I CB 0.149 38.100 38.000 -0.081 0.000 1.390 337 I HN 0.622 nan 8.210 nan 0.000 0.600 338 N N 5.006 123.655 118.700 -0.085 0.000 2.800 338 N HA 0.341 5.081 4.740 -0.001 0.000 0.240 338 N C -2.607 172.871 175.510 -0.053 0.000 1.096 338 N CA -1.593 51.418 53.050 -0.064 0.000 0.877 338 N CB 0.787 39.231 38.487 -0.071 0.000 1.138 338 N HN 0.284 nan 8.380 nan 0.000 0.509 339 P HA 0.045 nan 4.420 nan 0.000 0.268 339 P C -1.918 175.369 177.300 -0.021 0.000 1.208 339 P CA -0.814 62.269 63.100 -0.029 0.000 0.777 339 P CB 0.426 32.111 31.700 -0.025 0.000 0.875 340 P HA -0.049 nan 4.420 nan 0.000 0.247 340 P C -0.147 177.148 177.300 -0.008 0.000 1.225 340 P CA 0.579 63.676 63.100 -0.004 0.000 0.768 340 P CB 0.416 32.126 31.700 0.016 0.000 1.020 341 Q N -0.199 119.584 119.800 -0.028 0.000 2.454 341 Q HA 0.156 4.495 4.340 -0.001 0.000 0.247 341 Q C 0.987 176.968 176.000 -0.032 0.000 1.028 341 Q CA 0.166 55.948 55.803 -0.036 0.000 0.910 341 Q CB 0.458 29.156 28.738 -0.066 0.000 1.276 341 Q HN 0.023 nan 8.270 nan 0.000 0.489 342 S N -0.242 115.450 115.700 -0.014 0.000 2.517 342 S HA 0.284 4.753 4.470 -0.001 0.000 0.214 342 S C -0.018 174.581 174.600 -0.001 0.000 0.991 342 S CA 0.239 58.436 58.200 -0.005 0.000 0.906 342 S CB 0.602 63.807 63.200 0.008 0.000 0.789 342 S HN 0.653 nan 8.310 nan 0.000 0.513 343 A N 0.658 123.452 122.820 -0.043 0.000 2.581 343 A HA 0.845 5.165 4.320 -0.001 0.000 0.290 343 A C -1.796 175.577 177.584 -0.351 0.000 1.119 343 A CA -0.625 51.367 52.037 -0.074 0.000 0.670 343 A CB 1.056 20.071 19.000 0.024 0.000 1.280 343 A HN 0.257 nan 8.150 nan 0.000 0.425 344 I N -0.021 120.336 120.570 -0.354 0.000 2.722 344 I HA 0.566 4.735 4.170 -0.001 0.000 0.292 344 I C -2.191 173.780 176.117 -0.244 0.000 1.267 344 I CA -0.831 60.146 61.300 -0.539 0.000 1.036 344 I CB 1.821 39.645 38.000 -0.294 0.000 1.281 344 I HN 0.751 nan 8.210 nan 0.000 0.423 345 L N 7.483 128.588 121.223 -0.197 0.000 2.287 345 L HA 0.836 5.175 4.340 -0.001 0.000 0.287 345 L C -0.321 176.572 176.870 0.039 0.000 1.022 345 L CA 0.100 55.030 54.840 0.150 0.000 0.814 345 L CB 1.453 43.807 42.059 0.492 0.000 1.217 345 L HN 0.629 nan 8.230 nan 0.000 0.420 346 G N 6.377 115.202 108.800 0.042 0.000 2.437 346 G HA2 0.506 4.466 3.960 -0.001 0.000 0.315 346 G HA3 0.506 4.466 3.960 -0.001 0.000 0.315 346 G C -0.331 174.477 174.900 -0.153 0.000 1.210 346 G CA -0.732 44.327 45.100 -0.069 0.000 0.943 346 G HN 0.464 nan 8.290 nan 0.000 0.471 347 M N 1.502 120.949 119.600 -0.254 0.000 2.227 347 M HA 0.469 4.948 4.480 -0.001 0.000 0.316 347 M C -0.134 175.903 176.300 -0.438 0.000 1.144 347 M CA -0.152 55.004 55.300 -0.240 0.000 1.121 347 M CB 0.973 33.431 32.600 -0.238 0.000 1.440 347 M HN 0.613 nan 8.290 nan 0.000 0.473 348 H N -1.221 117.832 119.070 -0.030 0.000 2.959 348 H HA 0.674 5.229 4.556 -0.001 0.000 0.296 348 H C -0.590 174.714 175.328 -0.039 0.000 1.421 348 H CA -0.741 55.309 56.048 0.003 0.000 1.206 348 H CB 0.819 30.626 29.762 0.076 0.000 1.891 348 H HN 0.816 nan 8.280 nan 0.000 0.573 349 A N 0.992 123.888 122.820 0.127 0.000 2.498 349 A HA 0.293 4.613 4.320 -0.001 0.000 0.239 349 A C -0.161 177.414 177.584 -0.014 0.000 1.068 349 A CA -0.056 51.994 52.037 0.022 0.000 0.766 349 A CB -0.470 18.553 19.000 0.039 0.000 1.003 349 A HN 0.505 nan 8.150 nan 0.000 0.497 350 I N 2.633 123.160 120.570 -0.072 0.000 2.312 350 I HA 0.231 4.401 4.170 -0.001 0.000 0.291 350 I C 0.316 176.392 176.117 -0.068 0.000 1.031 350 I CA 0.099 61.343 61.300 -0.094 0.000 1.293 350 I CB 0.693 38.610 38.000 -0.139 0.000 1.403 350 I HN 0.580 nan 8.210 nan 0.000 0.484 351 K N 4.575 124.931 120.400 -0.075 0.000 2.375 351 K HA 0.370 4.690 4.320 -0.001 0.000 0.249 351 K C -1.279 175.281 176.600 -0.067 0.000 0.942 351 K CA -1.035 55.218 56.287 -0.057 0.000 0.806 351 K CB 2.239 34.712 32.500 -0.046 0.000 1.227 351 K HN 0.383 nan 8.250 nan 0.000 0.430 352 D N 1.809 122.181 120.400 -0.046 0.000 2.389 352 D HA 0.177 4.817 4.640 -0.001 0.000 0.247 352 D C -0.239 176.032 176.300 -0.048 0.000 1.128 352 D CA 0.413 54.387 54.000 -0.044 0.000 0.884 352 D CB 0.720 41.503 40.800 -0.028 0.000 1.194 352 D HN 0.236 nan 8.370 nan 0.000 0.441 353 R N 1.808 122.275 120.500 -0.055 0.000 2.584 353 R HA 0.403 4.742 4.340 -0.001 0.000 0.276 353 R C -2.867 173.408 176.300 -0.043 0.000 1.046 353 R CA -1.705 54.363 56.100 -0.054 0.000 0.906 353 R CB 1.886 32.131 30.300 -0.090 0.000 1.215 353 R HN 0.159 nan 8.270 nan 0.000 0.449 354 P HA 0.203 nan 4.420 nan 0.000 0.271 354 P C -0.904 176.380 177.300 -0.026 0.000 1.216 354 P CA 0.132 63.218 63.100 -0.023 0.000 0.776 354 P CB 0.768 32.459 31.700 -0.016 0.000 0.881 355 M N 1.384 120.970 119.600 -0.024 0.000 2.484 355 M HA 0.520 5.000 4.480 -0.001 0.000 0.289 355 M C -0.726 175.564 176.300 -0.016 0.000 1.206 355 M CA -0.915 54.371 55.300 -0.023 0.000 0.892 355 M CB 2.559 35.140 32.600 -0.031 0.000 1.712 355 M HN 0.220 nan 8.290 nan 0.000 0.462 356 A N 2.140 124.953 122.820 -0.012 0.000 2.309 356 A HA 0.637 4.957 4.320 -0.001 0.000 0.290 356 A C -0.525 177.054 177.584 -0.009 0.000 1.206 356 A CA -0.419 51.613 52.037 -0.008 0.000 0.850 356 A CB 0.218 19.215 19.000 -0.005 0.000 1.118 356 A HN 0.573 nan 8.150 nan 0.000 0.523 357 V N 4.288 124.197 119.914 -0.009 0.000 2.419 357 V HA 0.252 4.372 4.120 -0.001 0.000 0.287 357 V C -0.386 175.704 176.094 -0.006 0.000 1.017 357 V CA -0.798 61.497 62.300 -0.009 0.000 0.844 357 V CB 0.870 32.686 31.823 -0.011 0.000 1.011 357 V HN 0.992 nan 8.190 nan 0.000 0.429 358 N N 4.213 122.910 118.700 -0.005 0.000 2.705 358 N HA -0.212 4.527 4.740 -0.001 0.000 0.255 358 N C 1.263 176.771 175.510 -0.003 0.000 1.008 358 N CA 1.673 54.721 53.050 -0.003 0.000 0.742 358 N CB -0.941 37.544 38.487 -0.004 0.000 0.906 358 N HN 1.499 nan 8.380 nan 0.000 0.541 359 G N -1.605 107.194 108.800 -0.003 0.000 2.212 359 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.266 359 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.266 359 G C -0.169 174.728 174.900 -0.004 0.000 0.978 359 G CA 0.665 45.764 45.100 -0.003 0.000 0.632 359 G HN 0.503 nan 8.290 nan 0.000 0.537 360 Q N -0.172 119.625 119.800 -0.005 0.000 2.342 360 Q HA 0.571 4.910 4.340 -0.001 0.000 0.267 360 Q C -0.116 175.880 176.000 -0.007 0.000 1.038 360 Q CA -0.582 55.218 55.803 -0.006 0.000 0.832 360 Q CB 2.647 31.381 28.738 -0.006 0.000 1.323 360 Q HN 0.677 nan 8.270 nan 0.000 0.448 361 V N 2.222 122.132 119.914 -0.007 0.000 2.432 361 V HA 0.391 4.510 4.120 -0.001 0.000 0.271 361 V C -0.469 175.618 176.094 -0.011 0.000 1.046 361 V CA 0.088 62.383 62.300 -0.009 0.000 0.945 361 V CB 0.764 32.582 31.823 -0.008 0.000 0.992 361 V HN 0.858 nan 8.190 nan 0.000 0.471 362 E N 6.213 126.405 120.200 -0.013 0.000 2.317 362 E HA 0.555 4.905 4.350 -0.001 0.000 0.270 362 E C -1.138 175.450 176.600 -0.019 0.000 0.885 362 E CA -1.117 55.274 56.400 -0.015 0.000 0.760 362 E CB 2.256 31.948 29.700 -0.015 0.000 1.227 362 E HN 0.646 nan 8.360 nan 0.000 0.434 363 I N 3.255 123.813 120.570 -0.020 0.000 2.396 363 I HA 0.193 4.362 4.170 -0.001 0.000 0.289 363 I C -0.375 175.726 176.117 -0.027 0.000 1.056 363 I CA -0.210 61.076 61.300 -0.024 0.000 1.365 363 I CB 0.195 38.183 38.000 -0.020 0.000 1.407 363 I HN 0.390 nan 8.210 nan 0.000 0.509 364 L N 8.338 129.539 121.223 -0.036 0.000 2.354 364 L HA 0.488 4.827 4.340 -0.001 0.000 0.264 364 L C -2.511 174.329 176.870 -0.049 0.000 1.008 364 L CA -1.989 52.828 54.840 -0.039 0.000 0.819 364 L CB 2.376 44.410 42.059 -0.041 0.000 1.339 364 L HN 0.291 nan 8.230 nan 0.000 0.420 365 P HA 0.184 nan 4.420 nan 0.000 0.268 365 P C -0.858 176.398 177.300 -0.074 0.000 1.541 365 P CA -0.008 63.062 63.100 -0.050 0.000 1.093 365 P CB 0.242 31.926 31.700 -0.026 0.000 1.551 366 M N 3.337 122.870 119.600 -0.112 0.000 2.367 366 M HA 0.535 5.014 4.480 -0.001 0.000 0.339 366 M C 0.002 176.176 176.300 -0.210 0.000 1.177 366 M CA -0.443 54.755 55.300 -0.169 0.000 1.068 366 M CB 1.438 33.900 32.600 -0.230 0.000 1.602 366 M HN 0.277 nan 8.290 nan 0.000 0.457 367 M N 2.158 121.630 119.600 -0.214 0.000 2.326 367 M HA 0.459 4.939 4.480 -0.001 0.000 0.292 367 M C -2.030 174.169 176.300 -0.168 0.000 1.081 367 M CA -0.496 54.701 55.300 -0.170 0.000 0.919 367 M CB 2.299 34.855 32.600 -0.074 0.000 1.634 367 M HN 0.578 nan 8.290 nan 0.000 0.451 368 Y N 3.892 124.185 120.300 -0.011 0.000 2.304 368 Y HA 0.549 5.098 4.550 -0.001 0.000 0.327 368 Y C -0.469 175.491 175.900 0.100 0.000 1.209 368 Y CA -0.480 57.603 58.100 -0.028 0.000 1.299 368 Y CB 1.075 39.418 38.460 -0.195 0.000 1.249 368 Y HN 0.534 nan 8.280 nan 0.000 0.519 369 L N 2.838 124.253 121.223 0.320 0.000 2.365 369 L HA 0.772 5.111 4.340 -0.001 0.000 0.273 369 L C -0.682 176.395 176.870 0.345 0.000 1.000 369 L CA -1.053 53.961 54.840 0.290 0.000 0.819 369 L CB 1.891 44.047 42.059 0.162 0.000 1.284 369 L HN 0.645 nan 8.230 nan 0.000 0.418 370 A N 3.557 126.595 122.820 0.363 0.000 2.319 370 A HA 0.719 5.039 4.320 -0.001 0.000 0.310 370 A C -1.298 176.359 177.584 0.122 0.000 1.152 370 A CA -0.409 51.783 52.037 0.258 0.000 0.783 370 A CB 1.402 20.644 19.000 0.403 0.000 1.184 370 A HN 0.545 nan 8.150 nan 0.000 0.474 371 L N 2.660 123.900 121.223 0.027 0.000 2.316 371 L HA 0.629 4.968 4.340 -0.001 0.000 0.280 371 L C -0.277 176.628 176.870 0.060 0.000 1.006 371 L CA 0.291 55.183 54.840 0.087 0.000 0.836 371 L CB 1.546 43.681 42.059 0.128 0.000 1.221 371 L HN 0.501 nan 8.230 nan 0.000 0.418 372 S N 4.180 119.912 115.700 0.053 0.000 2.541 372 S HA 0.785 5.254 4.470 -0.001 0.000 0.283 372 S C -1.241 173.435 174.600 0.126 0.000 1.196 372 S CA -0.240 57.979 58.200 0.032 0.000 1.062 372 S CB 0.924 64.091 63.200 -0.055 0.000 1.009 372 S HN 0.576 nan 8.310 nan 0.000 0.502 373 Y N -0.604 119.631 120.300 -0.108 0.000 2.609 373 Y HA 0.590 5.140 4.550 -0.001 0.000 0.336 373 Y C -1.207 174.662 175.900 -0.051 0.000 1.129 373 Y CA -1.788 56.258 58.100 -0.090 0.000 1.040 373 Y CB 0.389 38.789 38.460 -0.100 0.000 1.310 373 Y HN 0.427 nan 8.280 nan 0.000 0.460 374 D N 1.036 121.421 120.400 -0.024 0.000 2.374 374 D HA 0.081 4.721 4.640 -0.001 0.000 0.240 374 D C 0.688 177.016 176.300 0.045 0.000 1.229 374 D CA 0.312 54.278 54.000 -0.057 0.000 0.895 374 D CB 0.179 40.967 40.800 -0.019 0.000 1.046 374 D HN 0.777 nan 8.370 nan 0.000 0.498 375 H N 3.978 122.929 119.070 -0.198 0.000 2.560 375 H HA 0.036 4.591 4.556 -0.001 0.000 0.283 375 H C 1.405 176.733 175.328 -0.001 0.000 1.028 375 H CA 1.222 57.234 56.048 -0.061 0.000 1.221 375 H CB 0.275 29.949 29.762 -0.148 0.000 1.363 375 H HN 0.392 nan 8.280 nan 0.000 0.594 376 R N -1.150 119.332 120.500 -0.030 0.000 2.115 376 R HA -0.050 4.290 4.340 -0.001 0.000 0.230 376 R C 1.718 177.991 176.300 -0.044 0.000 1.111 376 R CA 1.342 57.392 56.100 -0.084 0.000 0.976 376 R CB 0.060 30.326 30.300 -0.057 0.000 0.870 376 R HN 0.270 nan 8.270 nan 0.000 0.445 377 L N -0.419 120.813 121.223 0.014 0.000 2.445 377 L HA 0.325 4.664 4.340 -0.001 0.000 0.207 377 L C 0.167 177.084 176.870 0.079 0.000 1.053 377 L CA 1.007 55.861 54.840 0.023 0.000 0.841 377 L CB 0.538 42.593 42.059 -0.007 0.000 1.074 377 L HN -0.117 nan 8.230 nan 0.000 0.479 378 I N 2.263 122.932 120.570 0.166 0.000 2.336 378 I HA 0.251 4.421 4.170 -0.001 0.000 0.292 378 I C -0.675 175.646 176.117 0.341 0.000 0.991 378 I CA -0.797 60.619 61.300 0.193 0.000 1.227 378 I CB 1.072 39.174 38.000 0.170 0.000 1.366 378 I HN 0.250 nan 8.210 nan 0.000 0.466 379 D N 4.698 125.217 120.400 0.198 0.000 2.385 379 D HA 0.231 4.870 4.640 -0.001 0.000 0.254 379 D C 1.072 177.388 176.300 0.027 0.000 1.053 379 D CA -0.583 53.567 54.000 0.250 0.000 0.992 379 D CB 1.165 42.086 40.800 0.201 0.000 1.145 379 D HN 0.546 nan 8.370 nan 0.000 0.523 380 G N 0.014 108.829 108.800 0.025 0.000 2.672 380 G HA2 -0.430 3.530 3.960 -0.001 0.000 0.218 380 G HA3 -0.430 3.530 3.960 -0.001 0.000 0.218 380 G C 1.600 176.438 174.900 -0.104 0.000 1.238 380 G CA 2.217 47.272 45.100 -0.076 0.000 0.791 380 G HN 0.533 nan 8.290 nan 0.000 0.606 381 R N 0.595 121.076 120.500 -0.032 0.000 2.159 381 R HA -0.220 4.119 4.340 -0.001 0.000 0.249 381 R C 3.030 179.284 176.300 -0.075 0.000 1.136 381 R CA 3.151 59.239 56.100 -0.019 0.000 0.951 381 R CB -1.413 28.907 30.300 0.035 0.000 0.876 381 R HN 0.741 nan 8.270 nan 0.000 0.440 382 E N 0.088 120.230 120.200 -0.097 0.000 2.031 382 E HA -0.182 4.168 4.350 -0.001 0.000 0.193 382 E C 2.200 178.553 176.600 -0.412 0.000 0.994 382 E CA 2.037 58.298 56.400 -0.231 0.000 0.800 382 E CB -1.167 28.477 29.700 -0.094 0.000 0.752 382 E HN 0.923 nan 8.360 nan 0.000 0.447 383 S N 0.301 115.739 115.700 -0.436 0.000 2.359 383 S HA -0.185 4.284 4.470 -0.001 0.000 0.224 383 S C 2.260 176.666 174.600 -0.324 0.000 1.035 383 S CA 1.653 59.503 58.200 -0.583 0.000 1.018 383 S CB -0.760 61.701 63.200 -1.231 0.000 0.876 383 S HN 0.396 nan 8.310 nan 0.000 0.448 384 V N 2.682 122.446 119.914 -0.251 0.000 2.237 384 V HA -0.066 4.054 4.120 -0.001 0.000 0.245 384 V C 3.002 179.025 176.094 -0.118 0.000 1.046 384 V CA 2.013 64.232 62.300 -0.135 0.000 1.007 384 V CB -1.778 29.996 31.823 -0.082 0.000 0.638 384 V HN 0.647 nan 8.190 nan 0.000 0.445 385 G N -1.142 107.568 108.800 -0.150 0.000 2.469 385 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.220 385 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.220 385 G C 1.592 176.354 174.900 -0.229 0.000 1.136 385 G CA 1.112 46.147 45.100 -0.108 0.000 0.759 385 G HN 0.487 nan 8.290 nan 0.000 0.562 386 F N 0.404 119.937 119.950 -0.695 0.000 2.102 386 F HA -0.031 4.496 4.527 -0.001 0.000 0.298 386 F C 2.302 177.995 175.800 -0.178 0.000 1.105 386 F CA 1.223 58.904 58.000 -0.530 0.000 1.239 386 F CB -0.109 38.584 39.000 -0.512 0.000 0.991 386 F HN 0.114 nan 8.300 nan 0.000 0.474 387 L N -0.187 121.022 121.223 -0.025 0.000 2.093 387 L HA -0.099 4.240 4.340 -0.001 0.000 0.208 387 L C 2.248 179.076 176.870 -0.071 0.000 1.085 387 L CA 1.255 56.076 54.840 -0.032 0.000 0.755 387 L CB -0.886 41.200 42.059 0.044 0.000 0.904 387 L HN 0.073 nan 8.230 nan 0.000 0.435 388 V N -0.860 119.023 119.914 -0.052 0.000 2.295 388 V HA -0.318 3.802 4.120 -0.001 0.000 0.246 388 V C 2.464 178.535 176.094 -0.038 0.000 1.049 388 V CA 2.200 64.486 62.300 -0.023 0.000 1.024 388 V CB -0.903 30.922 31.823 0.003 0.000 0.648 388 V HN 0.492 nan 8.190 nan 0.000 0.447 389 T N 0.394 114.917 114.554 -0.051 0.000 2.665 389 T HA -0.195 4.155 4.350 -0.001 0.000 0.268 389 T C 1.799 176.430 174.700 -0.115 0.000 1.035 389 T CA 2.004 64.070 62.100 -0.058 0.000 1.151 389 T CB -0.319 68.535 68.868 -0.022 0.000 0.862 389 T HN 0.345 nan 8.240 nan 0.000 0.438 390 I N 0.947 121.393 120.570 -0.207 0.000 2.163 390 I HA -0.225 3.945 4.170 -0.001 0.000 0.243 390 I C 2.671 178.750 176.117 -0.063 0.000 1.085 390 I CA 1.464 62.664 61.300 -0.167 0.000 1.347 390 I CB -0.467 37.407 38.000 -0.209 0.000 1.044 390 I HN 0.262 nan 8.210 nan 0.000 0.408 391 K N 1.492 121.864 120.400 -0.047 0.000 2.032 391 K HA -0.240 4.079 4.320 -0.001 0.000 0.209 391 K C 1.915 178.511 176.600 -0.007 0.000 1.048 391 K CA 1.905 58.184 56.287 -0.014 0.000 0.927 391 K CB -0.081 32.416 32.500 -0.004 0.000 0.712 391 K HN 0.372 nan 8.250 nan 0.000 0.441 392 E N 0.693 120.885 120.200 -0.013 0.000 2.038 392 E HA -0.199 4.151 4.350 -0.001 0.000 0.195 392 E C 2.157 178.757 176.600 0.000 0.000 1.000 392 E CA 1.581 57.978 56.400 -0.005 0.000 0.803 392 E CB -0.194 29.503 29.700 -0.006 0.000 0.750 392 E HN 0.334 nan 8.360 nan 0.000 0.448 393 L N 0.671 121.892 121.223 -0.003 0.000 2.201 393 L HA -0.141 4.199 4.340 -0.001 0.000 0.212 393 L C 2.369 179.265 176.870 0.044 0.000 1.105 393 L CA 0.606 55.455 54.840 0.015 0.000 0.775 393 L CB -0.296 41.765 42.059 0.003 0.000 0.913 393 L HN 0.138 nan 8.230 nan 0.000 0.440 394 L N -0.669 120.580 121.223 0.044 0.000 2.179 394 L HA -0.087 4.252 4.340 -0.001 0.000 0.208 394 L C 2.214 179.091 176.870 0.012 0.000 1.096 394 L CA 0.860 55.738 54.840 0.063 0.000 0.779 394 L CB -0.231 41.889 42.059 0.102 0.000 0.922 394 L HN 0.248 nan 8.230 nan 0.000 0.443 395 E N -0.714 119.490 120.200 0.006 0.000 2.427 395 E HA -0.108 4.241 4.350 -0.001 0.000 0.196 395 E C -0.115 176.478 176.600 -0.011 0.000 1.028 395 E CA 0.323 56.718 56.400 -0.008 0.000 0.864 395 E CB 0.315 30.011 29.700 -0.006 0.000 0.813 395 E HN 0.160 nan 8.360 nan 0.000 0.514 396 D N -1.004 119.397 120.400 0.001 0.000 2.634 396 D HA 0.092 4.732 4.640 -0.001 0.000 0.236 396 D C -2.366 173.952 176.300 0.031 0.000 1.323 396 D CA -1.711 52.295 54.000 0.010 0.000 0.884 396 D CB 0.888 41.693 40.800 0.009 0.000 1.496 396 D HN -0.257 nan 8.370 nan 0.000 0.525 397 P HA -0.126 nan 4.420 nan 0.000 0.218 397 P C 1.271 178.616 177.300 0.075 0.000 1.146 397 P CA 1.244 64.409 63.100 0.109 0.000 0.820 397 P CB 0.321 32.150 31.700 0.215 0.000 0.778 398 T N -0.985 113.603 114.554 0.057 0.000 2.849 398 T HA -0.166 4.183 4.350 -0.001 0.000 0.270 398 T C 1.682 176.396 174.700 0.024 0.000 1.066 398 T CA 1.086 63.210 62.100 0.039 0.000 1.130 398 T CB -0.493 68.395 68.868 0.034 0.000 0.864 398 T HN 0.224 nan 8.240 nan 0.000 0.481 399 R N 0.349 120.861 120.500 0.021 0.000 2.152 399 R HA 0.048 4.388 4.340 -0.001 0.000 0.232 399 R C 2.232 178.533 176.300 0.001 0.000 1.117 399 R CA 0.786 56.891 56.100 0.008 0.000 0.981 399 R CB -0.494 29.810 30.300 0.006 0.000 0.870 399 R HN 0.396 nan 8.270 nan 0.000 0.451 400 L N 0.019 121.247 121.223 0.007 0.000 2.083 400 L HA -0.204 4.136 4.340 -0.001 0.000 0.209 400 L C 2.207 179.069 176.870 -0.013 0.000 1.083 400 L CA 0.753 55.589 54.840 -0.007 0.000 0.752 400 L CB -0.320 41.739 42.059 0.000 0.000 0.899 400 L HN 0.217 nan 8.230 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