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 1aih_1_D DATA FIRST_RESID 168 DATA SEQUENCE ETELAFLYER DIYRLLAECD NSRNPDLGLI VRICLATGAR WSEAETLTQS DATA SEQUENCE QVMPYKITFT NTKSKKNRTV PISDELFDML PKKRGRLFND AYESFENAVL DATA SEQUENCE RAEIELPKGQ LTHVLRHTFA SHFMMNGGNI LVLKEILGHS TIEMTMRYAH DATA SEQUENCE FAPSHLESAV KFNPLSNPAQ 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 168 E HA 0.000 nan 4.350 nan 0.000 0.291 168 E C 0.000 176.596 176.600 -0.006 0.000 1.382 168 E CA 0.000 56.403 56.400 0.006 0.000 0.976 168 E CB 0.000 29.709 29.700 0.014 0.000 0.812 169 T N 0.381 114.924 114.554 -0.018 0.000 3.419 169 T HA 0.531 4.882 4.350 0.000 0.000 0.228 169 T C -0.458 174.215 174.700 -0.046 0.000 0.939 169 T CA 0.739 62.817 62.100 -0.038 0.000 0.992 169 T CB -0.605 68.235 68.868 -0.046 0.000 1.186 169 T HN 0.595 nan 8.240 nan 0.000 0.612 170 E N 1.198 121.382 120.200 -0.026 0.000 2.378 170 E HA 0.615 4.965 4.350 0.000 0.000 0.283 170 E C -1.668 174.942 176.600 0.016 0.000 0.979 170 E CA -0.817 55.579 56.400 -0.006 0.000 0.795 170 E CB 0.744 30.459 29.700 0.025 0.000 1.221 170 E HN 0.372 nan 8.360 nan 0.000 0.428 171 L N 1.495 122.731 121.223 0.021 0.000 2.282 171 L HA 0.766 5.107 4.340 0.000 0.000 0.288 171 L C 0.740 177.748 176.870 0.229 0.000 1.033 171 L CA -1.136 53.696 54.840 -0.013 0.000 0.807 171 L CB 1.770 43.621 42.059 -0.348 0.000 1.209 171 L HN 0.905 nan 8.230 nan 0.000 0.423 172 A N 4.354 127.346 122.820 0.287 0.000 2.440 172 A HA 0.601 4.921 4.320 0.000 0.000 0.251 172 A C -0.677 177.170 177.584 0.439 0.000 1.089 172 A CA 0.017 52.234 52.037 0.300 0.000 0.779 172 A CB 0.027 19.146 19.000 0.200 0.000 1.022 172 A HN 0.593 nan 8.150 nan 0.000 0.492 173 F N 0.621 120.654 119.950 0.139 0.000 2.668 173 F HA 0.754 5.281 4.527 0.000 0.000 0.309 173 F C -1.712 174.086 175.800 -0.003 0.000 1.117 173 F CA -1.653 56.403 58.000 0.094 0.000 0.951 173 F CB 0.628 39.636 39.000 0.015 0.000 1.323 173 F HN 0.346 nan 8.300 nan 0.000 0.451 174 L N 2.166 123.349 121.223 -0.068 0.000 2.352 174 L HA 0.531 4.871 4.340 0.000 0.000 0.269 174 L C -0.785 176.050 176.870 -0.059 0.000 1.034 174 L CA -0.951 53.807 54.840 -0.138 0.000 0.806 174 L CB 0.850 42.953 42.059 0.073 0.000 1.244 174 L HN 0.655 nan 8.230 nan 0.000 0.447 175 Y N -0.111 120.233 120.300 0.073 0.000 2.496 175 Y HA 0.212 4.762 4.550 0.000 0.000 0.331 175 Y C 1.450 177.467 175.900 0.197 0.000 1.140 175 Y CA -0.387 57.836 58.100 0.204 0.000 1.166 175 Y CB 1.048 39.560 38.460 0.087 0.000 1.249 175 Y HN 0.714 nan 8.280 nan 0.000 0.479 176 E N 1.775 122.220 120.200 0.410 0.000 2.169 176 E HA -0.335 4.015 4.350 0.000 0.000 0.202 176 E C 1.881 178.598 176.600 0.195 0.000 1.016 176 E CA 2.243 58.781 56.400 0.230 0.000 0.817 176 E CB 0.131 29.939 29.700 0.180 0.000 0.736 176 E HN 0.799 nan 8.360 nan 0.000 0.462 177 R N 0.467 121.072 120.500 0.175 0.000 2.083 177 R HA -0.153 4.187 4.340 0.000 0.000 0.237 177 R C 1.826 178.226 176.300 0.167 0.000 1.137 177 R CA 1.903 58.080 56.100 0.128 0.000 0.951 177 R CB -0.544 29.804 30.300 0.080 0.000 0.851 177 R HN 0.112 nan 8.270 nan 0.000 0.434 178 D N 1.054 121.549 120.400 0.158 0.000 2.117 178 D HA -0.075 4.565 4.640 0.000 0.000 0.198 178 D C 2.180 178.563 176.300 0.137 0.000 0.982 178 D CA 1.348 55.425 54.000 0.129 0.000 0.828 178 D CB -0.121 40.739 40.800 0.100 0.000 0.967 178 D HN 0.314 nan 8.370 nan 0.000 0.464 179 I N 0.484 121.148 120.570 0.157 0.000 2.099 179 I HA -0.336 3.834 4.170 0.000 0.000 0.239 179 I C 2.538 178.736 176.117 0.134 0.000 1.066 179 I CA 1.243 62.625 61.300 0.136 0.000 1.324 179 I CB -0.531 37.542 38.000 0.123 0.000 1.037 179 I HN -0.020 nan 8.210 nan 0.000 0.401 180 Y N 1.722 122.053 120.300 0.052 0.000 2.114 180 Y HA -0.338 4.212 4.550 0.000 0.000 0.282 180 Y C 2.866 178.789 175.900 0.038 0.000 1.165 180 Y CA 1.965 60.089 58.100 0.041 0.000 1.148 180 Y CB -0.346 38.138 38.460 0.039 0.000 0.972 180 Y HN -0.029 nan 8.280 nan 0.000 0.504 181 R N -0.192 120.431 120.500 0.204 0.000 2.073 181 R HA -0.195 4.145 4.340 0.000 0.000 0.234 181 R C 2.287 178.591 176.300 0.007 0.000 1.134 181 R CA 1.665 57.829 56.100 0.106 0.000 0.952 181 R CB -0.645 29.733 30.300 0.130 0.000 0.850 181 R HN 0.492 nan 8.270 nan 0.000 0.433 182 L N 1.289 122.530 121.223 0.030 0.000 2.012 182 L HA -0.176 4.164 4.340 0.000 0.000 0.210 182 L C 2.001 178.870 176.870 -0.002 0.000 1.073 182 L CA 1.722 56.580 54.840 0.030 0.000 0.748 182 L CB -0.457 41.648 42.059 0.076 0.000 0.891 182 L HN 0.229 nan 8.230 nan 0.000 0.431 183 L N -0.634 120.562 121.223 -0.044 0.000 2.131 183 L HA -0.192 4.148 4.340 0.000 0.000 0.210 183 L C 2.667 179.461 176.870 -0.127 0.000 1.092 183 L CA 1.070 55.859 54.840 -0.084 0.000 0.759 183 L CB -0.970 41.014 42.059 -0.126 0.000 0.903 183 L HN 0.432 nan 8.230 nan 0.000 0.435 184 A N -0.389 122.321 122.820 -0.184 0.000 1.898 184 A HA -0.171 4.149 4.320 0.000 0.000 0.216 184 A C 2.205 179.746 177.584 -0.070 0.000 1.181 184 A CA 1.311 53.252 52.037 -0.160 0.000 0.620 184 A CB -0.291 18.613 19.000 -0.162 0.000 0.819 184 A HN 0.293 nan 8.150 nan 0.000 0.442 185 E N -0.443 119.731 120.200 -0.042 0.000 2.204 185 E HA -0.131 4.219 4.350 0.000 0.000 0.194 185 E C 2.066 178.661 176.600 -0.009 0.000 0.989 185 E CA 0.956 57.345 56.400 -0.018 0.000 0.824 185 E CB -0.687 29.008 29.700 -0.010 0.000 0.756 185 E HN 0.639 nan 8.360 nan 0.000 0.477 186 C N 1.237 120.532 119.300 -0.008 0.000 2.435 186 C HA -0.086 4.374 4.460 0.000 0.000 0.279 186 C C 1.957 176.941 174.990 -0.009 0.000 1.321 186 C CA 0.390 59.410 59.018 0.004 0.000 1.752 186 C CB -0.618 27.125 27.740 0.006 0.000 1.959 186 C HN 0.351 nan 8.230 nan 0.000 0.500 187 D N 0.423 120.807 120.400 -0.026 0.000 2.312 187 D HA -0.063 4.577 4.640 0.000 0.000 0.211 187 D C 1.588 177.880 176.300 -0.014 0.000 0.964 187 D CA 0.965 54.950 54.000 -0.024 0.000 0.877 187 D CB -0.530 40.247 40.800 -0.039 0.000 0.924 187 D HN 0.488 nan 8.370 nan 0.000 0.515 188 N N -0.248 118.444 118.700 -0.013 0.000 2.336 188 N HA -0.038 4.702 4.740 0.000 0.000 0.189 188 N C -0.167 175.342 175.510 -0.002 0.000 1.113 188 N CA -0.056 52.990 53.050 -0.007 0.000 0.858 188 N CB 0.374 38.855 38.487 -0.009 0.000 0.970 188 N HN -0.181 nan 8.380 nan 0.000 0.471 189 S N -0.687 115.015 115.700 0.002 0.000 2.610 189 S HA 0.322 4.792 4.470 0.000 0.000 0.273 189 S C 1.241 175.848 174.600 0.012 0.000 1.274 189 S CA -0.536 57.669 58.200 0.009 0.000 1.023 189 S CB 1.181 64.393 63.200 0.020 0.000 0.962 189 S HN 0.198 nan 8.310 nan 0.000 0.523 190 R N 1.962 122.471 120.500 0.014 0.000 2.090 190 R HA 0.152 4.492 4.340 0.000 0.000 0.228 190 R C 0.532 176.846 176.300 0.023 0.000 1.110 190 R CA 0.609 56.719 56.100 0.016 0.000 0.973 190 R CB -0.200 30.110 30.300 0.017 0.000 0.869 190 R HN 0.572 nan 8.270 nan 0.000 0.440 191 N N 0.957 119.676 118.700 0.031 0.000 2.427 191 N HA -0.009 4.731 4.740 0.000 0.000 0.269 191 N C -2.031 173.499 175.510 0.034 0.000 1.235 191 N CA -1.315 51.760 53.050 0.041 0.000 0.934 191 N CB 1.324 39.846 38.487 0.057 0.000 1.121 191 N HN -0.061 nan 8.380 nan 0.000 0.480 192 P HA 0.009 nan 4.420 nan 0.000 0.219 192 P C 0.146 177.467 177.300 0.034 0.000 1.150 192 P CA 0.850 63.969 63.100 0.032 0.000 0.814 192 P CB 0.395 32.118 31.700 0.038 0.000 0.787 193 D N -1.209 119.221 120.400 0.051 0.000 2.363 193 D HA -0.023 4.617 4.640 0.000 0.000 0.226 193 D C 1.689 177.890 176.300 -0.165 0.000 1.020 193 D CA 0.159 54.171 54.000 0.020 0.000 0.892 193 D CB -0.326 40.581 40.800 0.178 0.000 0.900 193 D HN 0.055 nan 8.370 nan 0.000 0.531 194 L N 1.337 122.524 121.223 -0.060 0.000 1.976 194 L HA -0.044 4.296 4.340 0.000 0.000 0.209 194 L C 2.330 179.148 176.870 -0.087 0.000 1.071 194 L CA 2.052 56.870 54.840 -0.036 0.000 0.746 194 L CB -1.097 40.985 42.059 0.039 0.000 0.890 194 L HN 0.095 nan 8.230 nan 0.000 0.432 195 G N -0.615 108.146 108.800 -0.066 0.000 2.476 195 G HA2 -0.269 3.691 3.960 0.000 0.000 0.218 195 G HA3 -0.269 3.691 3.960 0.000 0.000 0.218 195 G C 1.610 176.434 174.900 -0.127 0.000 1.164 195 G CA 1.241 46.301 45.100 -0.067 0.000 0.768 195 G HN 0.451 nan 8.290 nan 0.000 0.560 196 L N 0.126 121.245 121.223 -0.173 0.000 2.012 196 L HA -0.105 4.235 4.340 0.000 0.000 0.210 196 L C 2.895 179.511 176.870 -0.424 0.000 1.073 196 L CA 1.021 55.725 54.840 -0.227 0.000 0.748 196 L CB -0.503 41.459 42.059 -0.161 0.000 0.891 196 L HN 0.195 nan 8.230 nan 0.000 0.431 197 I N -0.830 119.329 120.570 -0.686 0.000 2.226 197 I HA -0.241 3.929 4.170 0.000 0.000 0.245 197 I C 2.503 178.299 176.117 -0.535 0.000 1.100 197 I CA 0.974 61.787 61.300 -0.811 0.000 1.374 197 I CB -0.329 37.025 38.000 -1.077 0.000 1.057 197 I HN 0.035 nan 8.210 nan 0.000 0.413 198 V N 0.979 120.721 119.914 -0.287 0.000 2.255 198 V HA -0.295 3.825 4.120 0.000 0.000 0.247 198 V C 2.587 178.626 176.094 -0.092 0.000 1.051 198 V CA 1.933 64.171 62.300 -0.104 0.000 1.018 198 V CB -0.803 31.012 31.823 -0.013 0.000 0.641 198 V HN 0.367 nan 8.190 nan 0.000 0.445 199 R N -0.326 120.119 120.500 -0.092 0.000 2.096 199 R HA -0.158 4.182 4.340 0.000 0.000 0.240 199 R C 2.252 178.520 176.300 -0.054 0.000 1.139 199 R CA 1.974 58.044 56.100 -0.049 0.000 0.952 199 R CB -0.545 29.732 30.300 -0.038 0.000 0.854 199 R HN 0.447 nan 8.270 nan 0.000 0.436 200 I N 0.160 120.672 120.570 -0.096 0.000 2.127 200 I HA -0.396 3.774 4.170 0.000 0.000 0.241 200 I C 2.452 178.503 176.117 -0.110 0.000 1.075 200 I CA 1.240 62.502 61.300 -0.064 0.000 1.334 200 I CB -0.420 37.551 38.000 -0.048 0.000 1.040 200 I HN 0.309 nan 8.210 nan 0.000 0.405 201 C N 0.593 119.791 119.300 -0.169 0.000 2.413 201 C HA -0.162 4.298 4.460 0.000 0.000 0.277 201 C C 2.723 177.656 174.990 -0.094 0.000 1.265 201 C CA 0.691 59.606 59.018 -0.171 0.000 1.752 201 C CB -1.054 26.619 27.740 -0.111 0.000 1.998 201 C HN 0.467 nan 8.230 nan 0.000 0.489 202 L N 0.430 121.643 121.223 -0.017 0.000 2.217 202 L HA -0.072 4.268 4.340 0.000 0.000 0.211 202 L C 2.705 179.641 176.870 0.111 0.000 1.107 202 L CA 1.398 56.285 54.840 0.079 0.000 0.783 202 L CB -0.535 41.568 42.059 0.072 0.000 0.919 202 L HN 0.345 nan 8.230 nan 0.000 0.442 203 A N -0.681 122.143 122.820 0.007 0.000 2.030 203 A HA -0.055 4.265 4.320 0.000 0.000 0.215 203 A C 2.104 179.557 177.584 -0.218 0.000 1.164 203 A CA 1.411 53.460 52.037 0.021 0.000 0.697 203 A CB -0.264 18.758 19.000 0.035 0.000 0.827 203 A HN 0.446 nan 8.150 nan 0.000 0.457 204 T N -6.395 107.893 114.554 -0.444 0.000 2.958 204 T HA 0.428 4.778 4.350 0.000 0.000 0.256 204 T C 1.422 175.414 174.700 -1.181 0.000 0.983 204 T CA 1.105 62.788 62.100 -0.695 0.000 0.924 204 T CB 0.416 69.193 68.868 -0.150 0.000 1.136 204 T HN 1.593 nan 8.240 nan 0.000 0.506 205 G N 1.903 110.143 108.800 -0.933 0.000 2.179 205 G HA2 -0.059 3.901 3.960 0.000 0.000 0.260 205 G HA3 -0.059 3.901 3.960 0.000 0.000 0.260 205 G C 0.416 175.044 174.900 -0.454 0.000 0.977 205 G CA -0.031 44.728 45.100 -0.569 0.000 0.641 205 G HN 1.303 nan 8.290 nan 0.000 0.533 206 A N 0.532 122.953 122.820 -0.664 0.000 2.565 206 A HA 0.516 4.836 4.320 0.000 0.000 0.237 206 A C 1.044 178.367 177.584 -0.435 0.000 1.053 206 A CA 0.644 52.162 52.037 -0.865 0.000 0.755 206 A CB 0.120 18.300 19.000 -1.367 0.000 0.980 206 A HN 0.652 nan 8.150 nan 0.000 0.506 207 R N 1.571 121.883 120.500 -0.313 0.000 2.734 207 R HA -0.057 4.283 4.340 0.000 0.000 0.266 207 R C 1.205 177.418 176.300 -0.145 0.000 1.044 207 R CA -0.139 55.879 56.100 -0.138 0.000 1.128 207 R CB 0.415 30.678 30.300 -0.061 0.000 1.010 207 R HN 0.986 nan 8.270 nan 0.000 0.461 208 W N 2.618 123.776 121.300 -0.236 0.000 2.317 208 W HA -0.311 4.349 4.660 0.000 0.000 0.318 208 W C 1.785 178.220 176.519 -0.139 0.000 1.227 208 W CA 2.564 59.799 57.345 -0.184 0.000 1.269 208 W CB -0.484 28.914 29.460 -0.104 0.000 1.155 208 W HN 0.748 nan 8.180 nan 0.000 0.484 209 S N 1.222 116.916 115.700 -0.011 0.000 2.365 209 S HA -0.372 4.098 4.470 0.000 0.000 0.221 209 S C 1.696 176.226 174.600 -0.117 0.000 1.037 209 S CA 2.134 60.301 58.200 -0.054 0.000 1.060 209 S CB -1.499 61.697 63.200 -0.008 0.000 0.974 209 S HN 0.622 nan 8.310 nan 0.000 0.427 210 E N 2.709 122.859 120.200 -0.084 0.000 2.097 210 E HA -0.187 4.163 4.350 0.000 0.000 0.196 210 E C 2.220 178.834 176.600 0.023 0.000 1.000 210 E CA 1.299 57.695 56.400 -0.006 0.000 0.804 210 E CB -0.705 29.011 29.700 0.026 0.000 0.740 210 E HN 0.678 nan 8.360 nan 0.000 0.454 211 A N 1.584 124.320 122.820 -0.141 0.000 1.930 211 A HA -0.224 4.096 4.320 0.000 0.000 0.217 211 A C 2.164 179.619 177.584 -0.216 0.000 1.175 211 A CA 1.542 53.503 52.037 -0.126 0.000 0.627 211 A CB -0.531 18.252 19.000 -0.362 0.000 0.815 211 A HN 0.453 nan 8.150 nan 0.000 0.443 212 E N 0.017 119.954 120.200 -0.439 0.000 2.072 212 E HA -0.142 4.208 4.350 0.000 0.000 0.191 212 E C 1.416 178.010 176.600 -0.010 0.000 0.985 212 E CA 1.543 57.721 56.400 -0.369 0.000 0.801 212 E CB -0.140 29.254 29.700 -0.510 0.000 0.750 212 E HN 0.634 nan 8.360 nan 0.000 0.452 213 T N -0.489 114.053 114.554 -0.020 0.000 3.324 213 T HA 0.249 4.599 4.350 0.000 0.000 0.250 213 T C 0.784 175.499 174.700 0.025 0.000 1.059 213 T CA -0.334 61.778 62.100 0.020 0.000 0.951 213 T CB -0.416 68.456 68.868 0.006 0.000 1.030 213 T HN 0.003 nan 8.240 nan 0.000 0.576 214 L N 3.018 124.279 121.223 0.063 0.000 2.514 214 L HA 0.254 4.594 4.340 0.000 0.000 0.280 214 L C 0.989 177.804 176.870 -0.092 0.000 1.223 214 L CA -0.021 54.822 54.840 0.004 0.000 0.864 214 L CB 0.329 42.421 42.059 0.055 0.000 1.118 214 L HN 0.450 nan 8.230 nan 0.000 0.494 215 T N -1.119 113.371 114.554 -0.106 0.000 2.912 215 T HA 0.195 4.545 4.350 0.000 0.000 0.288 215 T C 0.358 174.973 174.700 -0.142 0.000 1.030 215 T CA -0.859 61.167 62.100 -0.123 0.000 1.020 215 T CB 1.921 70.738 68.868 -0.086 0.000 1.056 215 T HN 0.475 nan 8.240 nan 0.000 0.480 216 Q N 1.244 120.955 119.800 -0.147 0.000 2.297 216 Q HA -0.089 4.251 4.340 0.000 0.000 0.208 216 Q C 2.052 177.991 176.000 -0.101 0.000 0.981 216 Q CA 1.954 57.675 55.803 -0.137 0.000 0.876 216 Q CB -0.913 27.749 28.738 -0.127 0.000 0.921 216 Q HN 0.787 nan 8.270 nan 0.000 0.446 217 S N 0.118 115.763 115.700 -0.092 0.000 2.383 217 S HA -0.155 4.315 4.470 0.000 0.000 0.227 217 S C 1.501 176.048 174.600 -0.088 0.000 1.026 217 S CA 1.328 59.481 58.200 -0.078 0.000 0.981 217 S CB -0.181 62.977 63.200 -0.068 0.000 0.818 217 S HN 0.560 nan 8.310 nan 0.000 0.472 218 Q N 0.489 120.222 119.800 -0.111 0.000 2.425 218 Q HA 0.152 4.492 4.340 0.000 0.000 0.204 218 Q C -0.400 175.506 176.000 -0.157 0.000 0.933 218 Q CA 0.316 56.029 55.803 -0.149 0.000 0.939 218 Q CB 0.236 28.863 28.738 -0.186 0.000 1.044 218 Q HN 0.271 nan 8.270 nan 0.000 0.513 219 V N 2.038 121.890 119.914 -0.102 0.000 2.239 219 V HA 0.274 4.394 4.120 0.000 0.000 0.267 219 V C -0.301 175.832 176.094 0.065 0.000 1.056 219 V CA -0.134 62.148 62.300 -0.031 0.000 0.830 219 V CB 0.336 32.134 31.823 -0.043 0.000 1.090 219 V HN 0.248 nan 8.190 nan 0.000 0.459 220 M N 4.068 123.667 119.600 -0.001 0.000 2.371 220 M HA 0.465 4.945 4.480 0.000 0.000 0.301 220 M C -2.368 173.787 176.300 -0.242 0.000 1.173 220 M CA -1.872 53.389 55.300 -0.064 0.000 1.020 220 M CB 0.867 33.396 32.600 -0.118 0.000 1.490 220 M HN 0.142 nan 8.290 nan 0.000 0.485 221 P HA -0.093 nan 4.420 nan 0.000 0.253 221 P C -1.382 175.153 177.300 -1.275 0.000 1.170 221 P CA 0.795 62.955 63.100 -1.568 0.000 0.806 221 P CB -0.328 30.646 31.700 -1.211 0.000 0.775 222 Y N 1.456 121.329 120.300 -0.711 0.000 4.366 222 Y HA -0.255 4.295 4.550 0.000 0.000 0.236 222 Y C 0.511 176.343 175.900 -0.113 0.000 1.142 222 Y CA 0.217 58.153 58.100 -0.273 0.000 2.024 222 Y CB -2.664 35.659 38.460 -0.229 0.000 1.621 222 Y HN 0.406 nan 8.280 nan 0.000 0.694 223 K N -0.730 119.658 120.400 -0.020 0.000 2.569 223 K HA 0.800 5.120 4.320 0.000 0.000 0.259 223 K C -1.162 175.391 176.600 -0.080 0.000 0.932 223 K CA -0.958 55.312 56.287 -0.029 0.000 0.833 223 K CB 2.143 34.611 32.500 -0.053 0.000 1.340 223 K HN 0.119 nan 8.250 nan 0.000 0.429 224 I N 1.789 122.260 120.570 -0.166 0.000 2.465 224 I HA 0.261 4.431 4.170 0.000 0.000 0.291 224 I C -0.657 175.110 176.117 -0.583 0.000 1.014 224 I CA -0.961 60.104 61.300 -0.391 0.000 1.093 224 I CB 2.491 40.167 38.000 -0.541 0.000 1.267 224 I HN 0.598 nan 8.210 nan 0.000 0.431 225 T N 6.003 120.236 114.554 -0.535 0.000 2.770 225 T HA 0.456 4.806 4.350 0.000 0.000 0.297 225 T C -0.514 173.913 174.700 -0.455 0.000 0.997 225 T CA -0.269 61.591 62.100 -0.400 0.000 0.949 225 T CB 0.083 68.835 68.868 -0.193 0.000 0.941 225 T HN 0.105 nan 8.240 nan 0.000 0.457 226 F N 2.328 122.249 119.950 -0.049 0.000 2.350 226 F HA 0.354 4.881 4.527 0.000 0.000 0.365 226 F C 1.187 176.963 175.800 -0.039 0.000 1.122 226 F CA -0.835 57.133 58.000 -0.053 0.000 1.139 226 F CB 0.870 39.827 39.000 -0.071 0.000 1.220 226 F HN 0.342 nan 8.300 nan 0.000 0.499 227 T N 3.568 118.186 114.554 0.107 0.000 2.806 227 T HA 0.107 4.457 4.350 0.000 0.000 0.290 227 T C 0.164 174.906 174.700 0.071 0.000 0.966 227 T CA -0.710 61.428 62.100 0.063 0.000 1.060 227 T CB 0.164 69.046 68.868 0.023 0.000 0.927 227 T HN 0.522 nan 8.240 nan 0.000 0.485 228 N N 4.344 123.078 118.700 0.057 0.000 2.406 228 N HA -0.019 4.721 4.740 0.000 0.000 0.274 228 N C 0.402 175.934 175.510 0.036 0.000 1.249 228 N CA 0.001 53.079 53.050 0.046 0.000 0.951 228 N CB 0.513 39.025 38.487 0.041 0.000 1.241 228 N HN 0.765 nan 8.380 nan 0.000 0.485 229 T N 1.724 116.298 114.554 0.034 0.000 4.597 229 T HA 0.256 4.606 4.350 0.000 0.000 0.214 229 T C 1.030 175.743 174.700 0.022 0.000 0.868 229 T CA 0.469 62.584 62.100 0.025 0.000 1.157 229 T CB -0.204 68.677 68.868 0.022 0.000 1.378 229 T HN 0.714 nan 8.240 nan 0.000 1.011 230 K N 0.208 120.621 120.400 0.022 0.000 2.619 230 K HA 0.211 4.531 4.320 0.000 0.000 0.218 230 K C 1.044 177.657 176.600 0.021 0.000 2.664 230 K CA 0.181 56.481 56.287 0.021 0.000 1.426 230 K CB -0.682 31.833 32.500 0.025 0.000 2.917 230 K HN 0.699 nan 8.250 nan 0.000 0.403 231 S N 0.715 116.430 115.700 0.025 0.000 2.449 231 S HA 0.476 4.946 4.470 0.000 0.000 0.237 231 S C 1.229 175.843 174.600 0.024 0.000 1.214 231 S CA 1.238 59.452 58.200 0.024 0.000 1.226 231 S CB 0.150 63.367 63.200 0.028 0.000 0.904 231 S HN 1.707 nan 8.310 nan 0.000 0.490 232 K N 1.143 121.555 120.400 0.021 0.000 10.611 232 K HA -0.429 3.891 4.320 0.000 0.000 0.501 232 K C 1.972 178.587 176.600 0.025 0.000 0.444 232 K CA 4.214 60.512 56.287 0.019 0.000 1.786 232 K CB -2.723 29.786 32.500 0.015 0.000 0.803 232 K HN 1.908 nan 8.250 nan 0.000 1.210 233 K N -1.210 119.205 120.400 0.026 0.000 11.017 233 K HA -0.310 4.010 4.320 0.000 0.000 0.514 233 K C 0.921 177.537 176.600 0.028 0.000 0.416 233 K CA 2.913 59.218 56.287 0.030 0.000 1.853 233 K CB -2.134 30.389 32.500 0.037 0.000 0.797 233 K HN 2.540 nan 8.250 nan 0.000 1.242 234 N N 1.034 119.755 118.700 0.034 0.000 3.351 234 N HA -0.127 4.613 4.740 0.000 0.000 0.282 234 N C -0.441 175.087 175.510 0.030 0.000 1.898 234 N CA 1.378 54.445 53.050 0.028 0.000 2.037 234 N CB -0.262 38.230 38.487 0.009 0.000 0.724 234 N HN 1.183 nan 8.380 nan 0.000 0.535 235 R N 0.162 120.690 120.500 0.047 0.000 2.795 235 R HA 0.694 5.034 4.340 0.000 0.000 0.275 235 R C -1.089 175.225 176.300 0.024 0.000 0.981 235 R CA -0.796 55.333 56.100 0.048 0.000 0.917 235 R CB 1.493 31.839 30.300 0.076 0.000 1.202 235 R HN 0.188 nan 8.270 nan 0.000 0.469 236 T N 1.503 116.059 114.554 0.004 0.000 2.792 236 T HA 0.428 4.778 4.350 0.000 0.000 0.280 236 T C -0.676 174.023 174.700 -0.001 0.000 0.990 236 T CA -0.601 61.474 62.100 -0.041 0.000 0.960 236 T CB 1.684 70.524 68.868 -0.045 0.000 0.939 236 T HN 0.353 nan 8.240 nan 0.000 0.439 237 V N 6.103 126.011 119.914 -0.009 0.000 2.487 237 V HA 0.478 4.598 4.120 0.000 0.000 0.298 237 V C -2.168 173.942 176.094 0.028 0.000 1.028 237 V CA -2.253 60.072 62.300 0.042 0.000 0.860 237 V CB 1.846 33.739 31.823 0.116 0.000 0.991 237 V HN 0.702 nan 8.190 nan 0.000 0.427 238 P HA 0.409 nan 4.420 nan 0.000 0.275 238 P C -0.693 176.656 177.300 0.082 0.000 1.228 238 P CA 0.049 63.187 63.100 0.063 0.000 0.786 238 P CB 1.416 33.157 31.700 0.068 0.000 0.927 239 I N -1.957 118.676 120.570 0.106 0.000 3.322 239 I HA 0.602 4.772 4.170 0.000 0.000 0.313 239 I C -0.081 176.106 176.117 0.117 0.000 1.129 239 I CA -1.305 60.067 61.300 0.121 0.000 0.963 239 I CB 1.883 39.974 38.000 0.152 0.000 1.273 239 I HN 0.234 nan 8.210 nan 0.000 0.473 240 S N 0.425 116.189 115.700 0.107 0.000 2.632 240 S HA 0.114 4.585 4.470 0.000 0.000 0.267 240 S C 0.585 175.240 174.600 0.091 0.000 1.276 240 S CA 0.460 58.694 58.200 0.056 0.000 0.998 240 S CB 1.171 64.403 63.200 0.052 0.000 0.953 240 S HN 0.866 nan 8.310 nan 0.000 0.547 241 D N 0.936 121.301 120.400 -0.059 0.000 2.078 241 D HA -0.200 4.441 4.640 0.000 0.000 0.193 241 D C 1.965 178.377 176.300 0.186 0.000 0.990 241 D CA 2.109 56.079 54.000 -0.050 0.000 0.827 241 D CB -0.237 40.425 40.800 -0.231 0.000 0.975 241 D HN 0.848 nan 8.370 nan 0.000 0.451 242 E N 0.468 120.727 120.200 0.098 0.000 2.118 242 E HA -0.218 4.132 4.350 0.000 0.000 0.195 242 E C 2.328 179.004 176.600 0.126 0.000 0.992 242 E CA 0.687 57.151 56.400 0.105 0.000 0.804 242 E CB -0.509 29.227 29.700 0.060 0.000 0.741 242 E HN 0.310 nan 8.360 nan 0.000 0.458 243 L N 0.444 121.749 121.223 0.137 0.000 2.027 243 L HA -0.119 4.221 4.340 0.000 0.000 0.206 243 L C 2.348 179.316 176.870 0.164 0.000 1.074 243 L CA 1.774 56.690 54.840 0.127 0.000 0.745 243 L CB -0.753 41.379 42.059 0.122 0.000 0.898 243 L HN 0.224 nan 8.230 nan 0.000 0.433 244 F N 1.690 121.708 119.950 0.112 0.000 2.069 244 F HA -0.288 4.240 4.527 0.000 0.000 0.298 244 F C 2.190 178.035 175.800 0.074 0.000 1.113 244 F CA 2.140 60.206 58.000 0.109 0.000 1.214 244 F CB -0.403 38.724 39.000 0.210 0.000 0.978 244 F HN 0.229 nan 8.300 nan 0.000 0.474 245 D N 0.143 120.648 120.400 0.175 0.000 2.311 245 D HA -0.198 4.442 4.640 0.000 0.000 0.212 245 D C 2.218 178.480 176.300 -0.064 0.000 0.972 245 D CA 1.348 55.364 54.000 0.027 0.000 0.887 245 D CB -0.380 40.511 40.800 0.151 0.000 0.915 245 D HN 0.428 nan 8.370 nan 0.000 0.497 246 M N -0.069 119.510 119.600 -0.035 0.000 2.288 246 M HA -0.039 4.441 4.480 0.000 0.000 0.266 246 M C 0.245 176.512 176.300 -0.055 0.000 1.072 246 M CA 0.326 55.611 55.300 -0.025 0.000 1.132 246 M CB 0.193 32.800 32.600 0.012 0.000 1.386 246 M HN -0.103 nan 8.290 nan 0.000 0.432 247 L N 2.146 123.299 121.223 -0.116 0.000 2.483 247 L HA 0.103 4.443 4.340 0.000 0.000 0.276 247 L C -1.803 174.953 176.870 -0.190 0.000 1.213 247 L CA -1.505 53.263 54.840 -0.119 0.000 0.843 247 L CB -1.004 40.935 42.059 -0.199 0.000 1.107 247 L HN 0.013 nan 8.230 nan 0.000 0.487 248 P HA 0.076 nan 4.420 nan 0.000 0.271 248 P C -0.732 176.432 177.300 -0.228 0.000 1.216 248 P CA -0.448 62.546 63.100 -0.177 0.000 0.776 248 P CB 0.655 32.249 31.700 -0.177 0.000 0.881 249 K N 3.420 123.713 120.400 -0.179 0.000 2.403 249 K HA 0.190 4.510 4.320 0.000 0.000 0.235 249 K C 0.599 177.117 176.600 -0.136 0.000 1.142 249 K CA -0.094 56.091 56.287 -0.169 0.000 1.114 249 K CB 0.150 32.570 32.500 -0.134 0.000 1.777 249 K HN 0.560 nan 8.250 nan 0.000 0.424 250 K N -1.768 118.537 120.400 -0.159 0.000 2.400 250 K HA 0.737 5.057 4.320 0.000 0.000 0.246 250 K C 0.038 176.559 176.600 -0.132 0.000 0.995 250 K CA -0.979 55.228 56.287 -0.132 0.000 0.840 250 K CB 1.072 33.492 32.500 -0.134 0.000 1.293 250 K HN 0.098 nan 8.250 nan 0.000 0.445 251 R N 0.473 120.912 120.500 -0.102 0.000 2.490 251 R HA 0.619 4.959 4.340 0.000 0.000 0.278 251 R C 0.913 177.155 176.300 -0.097 0.000 1.069 251 R CA 0.361 56.406 56.100 -0.092 0.000 1.080 251 R CB -0.520 29.740 30.300 -0.068 0.000 1.030 251 R HN 1.208 nan 8.270 nan 0.000 0.491 252 G N 0.767 109.512 108.800 -0.092 0.000 2.498 252 G HA2 -0.222 3.738 3.960 0.000 0.000 0.251 252 G HA3 -0.222 3.738 3.960 0.000 0.000 0.251 252 G C -0.054 174.777 174.900 -0.115 0.000 1.170 252 G CA 0.252 45.299 45.100 -0.087 0.000 0.944 252 G HN 0.900 nan 8.290 nan 0.000 0.567 253 R N 0.360 120.796 120.500 -0.106 0.000 2.347 253 R HA 0.482 4.822 4.340 0.000 0.000 0.304 253 R C 1.708 177.878 176.300 -0.218 0.000 1.072 253 R CA -0.276 55.748 56.100 -0.127 0.000 0.980 253 R CB 0.350 30.610 30.300 -0.066 0.000 0.986 253 R HN 0.431 nan 8.270 nan 0.000 0.448 254 L N 3.683 124.673 121.223 -0.388 0.000 2.201 254 L HA -0.013 4.327 4.340 0.000 0.000 0.212 254 L C -0.027 176.325 176.870 -0.863 0.000 1.105 254 L CA 1.058 55.452 54.840 -0.744 0.000 0.775 254 L CB -0.014 41.337 42.059 -1.181 0.000 0.913 254 L HN 0.459 nan 8.230 nan 0.000 0.440 255 F N -2.079 117.828 119.950 -0.071 0.000 2.664 255 F HA 0.418 4.945 4.527 0.000 0.000 0.329 255 F C 0.047 175.824 175.800 -0.037 0.000 1.090 255 F CA -1.302 56.661 58.000 -0.061 0.000 0.978 255 F CB 0.699 39.646 39.000 -0.090 0.000 1.378 255 F HN -0.255 nan 8.300 nan 0.000 0.495 256 N N 0.330 119.157 118.700 0.212 0.000 2.370 256 N HA 0.184 4.924 4.740 0.000 0.000 0.303 256 N C -1.426 174.166 175.510 0.137 0.000 1.103 256 N CA -0.641 52.484 53.050 0.126 0.000 0.848 256 N CB 1.271 39.815 38.487 0.095 0.000 1.235 256 N HN 0.557 nan 8.380 nan 0.000 0.496 257 D N 1.067 121.542 120.400 0.125 0.000 2.658 257 D HA -0.001 4.639 4.640 0.000 0.000 0.230 257 D C 0.179 176.598 176.300 0.198 0.000 1.118 257 D CA 0.525 54.624 54.000 0.165 0.000 0.848 257 D CB 0.766 41.653 40.800 0.145 0.000 1.160 257 D HN 0.550 nan 8.370 nan 0.000 0.497 258 A N 2.974 125.974 122.820 0.299 0.000 2.585 258 A HA -0.005 4.315 4.320 0.000 0.000 0.266 258 A C 1.192 179.016 177.584 0.400 0.000 1.178 258 A CA -0.487 51.735 52.037 0.309 0.000 0.966 258 A CB -0.015 19.141 19.000 0.259 0.000 1.170 258 A HN 0.592 nan 8.150 nan 0.000 0.558 259 Y N 1.120 121.605 120.300 0.308 0.000 2.165 259 Y HA -0.224 4.326 4.550 0.000 0.000 0.286 259 Y C 2.182 178.086 175.900 0.007 0.000 1.155 259 Y CA 2.516 60.651 58.100 0.057 0.000 1.164 259 Y CB 0.073 38.535 38.460 0.005 0.000 0.978 259 Y HN 0.512 nan 8.280 nan 0.000 0.513 260 E N -0.762 119.511 120.200 0.123 0.000 2.110 260 E HA -0.196 4.154 4.350 0.000 0.000 0.193 260 E C 2.137 178.697 176.600 -0.067 0.000 0.988 260 E CA 1.450 57.848 56.400 -0.004 0.000 0.804 260 E CB -0.139 29.594 29.700 0.055 0.000 0.745 260 E HN 0.471 nan 8.360 nan 0.000 0.458 261 S N 0.287 115.993 115.700 0.010 0.000 2.402 261 S HA -0.116 4.354 4.470 0.000 0.000 0.229 261 S C 1.409 176.008 174.600 -0.002 0.000 1.021 261 S CA 0.655 58.864 58.200 0.015 0.000 0.974 261 S CB -0.348 62.894 63.200 0.069 0.000 0.800 261 S HN 0.347 nan 8.310 nan 0.000 0.484 262 F N 2.779 122.556 119.950 -0.288 0.000 2.075 262 F HA -0.094 4.433 4.527 0.000 0.000 0.297 262 F C 2.076 177.603 175.800 -0.455 0.000 1.113 262 F CA 1.349 59.070 58.000 -0.465 0.000 1.218 262 F CB -0.990 37.418 39.000 -0.985 0.000 0.984 262 F HN 0.225 nan 8.300 nan 0.000 0.472 263 E N -0.074 119.767 120.200 -0.599 0.000 2.070 263 E HA -0.287 4.063 4.350 0.000 0.000 0.197 263 E C 1.912 178.317 176.600 -0.325 0.000 1.004 263 E CA 1.561 57.629 56.400 -0.554 0.000 0.805 263 E CB -0.370 29.070 29.700 -0.433 0.000 0.744 263 E HN 0.383 nan 8.360 nan 0.000 0.451 264 N N 0.623 119.200 118.700 -0.205 0.000 2.104 264 N HA -0.165 4.575 4.740 0.000 0.000 0.190 264 N C 1.639 177.081 175.510 -0.112 0.000 1.024 264 N CA 1.435 54.411 53.050 -0.123 0.000 0.853 264 N CB -0.469 37.976 38.487 -0.069 0.000 1.008 264 N HN 0.195 nan 8.380 nan 0.000 0.424 265 A N 0.466 123.223 122.820 -0.105 0.000 1.877 265 A HA -0.082 4.238 4.320 0.000 0.000 0.216 265 A C 2.461 179.980 177.584 -0.109 0.000 1.186 265 A CA 1.444 53.444 52.037 -0.062 0.000 0.620 265 A CB -0.856 18.160 19.000 0.026 0.000 0.822 265 A HN 0.105 nan 8.150 nan 0.000 0.443 266 V N 0.177 119.955 119.914 -0.225 0.000 2.343 266 V HA -0.275 3.845 4.120 0.000 0.000 0.247 266 V C 2.571 178.565 176.094 -0.166 0.000 1.051 266 V CA 1.951 64.102 62.300 -0.248 0.000 1.036 266 V CB -0.853 30.703 31.823 -0.445 0.000 0.654 266 V HN 0.555 nan 8.190 nan 0.000 0.451 267 L N -0.612 120.513 121.223 -0.164 0.000 1.989 267 L HA -0.221 4.119 4.340 0.000 0.000 0.211 267 L C 2.815 179.640 176.870 -0.075 0.000 1.071 267 L CA 1.894 56.666 54.840 -0.113 0.000 0.749 267 L CB -0.565 41.430 42.059 -0.107 0.000 0.890 267 L HN 0.207 nan 8.230 nan 0.000 0.431 268 R N -0.293 120.168 120.500 -0.066 0.000 2.096 268 R HA -0.114 4.226 4.340 0.000 0.000 0.235 268 R C 2.089 178.371 176.300 -0.030 0.000 1.127 268 R CA 1.282 57.358 56.100 -0.040 0.000 0.968 268 R CB -0.405 29.875 30.300 -0.033 0.000 0.861 268 R HN 0.343 nan 8.270 nan 0.000 0.440 269 A N 0.885 123.684 122.820 -0.035 0.000 2.235 269 A HA -0.045 4.276 4.320 0.000 0.000 0.208 269 A C 0.014 177.586 177.584 -0.019 0.000 1.172 269 A CA 0.235 52.261 52.037 -0.017 0.000 0.786 269 A CB -0.276 18.717 19.000 -0.012 0.000 0.804 269 A HN 0.405 nan 8.150 nan 0.000 0.479 270 E N -1.137 119.043 120.200 -0.033 0.000 2.328 270 E HA -0.206 4.144 4.350 0.000 0.000 0.233 270 E C -0.696 175.885 176.600 -0.031 0.000 1.219 270 E CA 0.434 56.816 56.400 -0.031 0.000 0.717 270 E CB -1.498 28.192 29.700 -0.017 0.000 1.210 270 E HN 0.718 nan 8.360 nan 0.000 0.381 271 I N 1.964 122.505 120.570 -0.048 0.000 2.291 271 I HA 0.025 4.195 4.170 0.000 0.000 0.292 271 I C 0.908 176.991 176.117 -0.057 0.000 1.064 271 I CA -0.312 60.960 61.300 -0.046 0.000 1.269 271 I CB 0.530 38.496 38.000 -0.057 0.000 1.418 271 I HN -0.008 nan 8.210 nan 0.000 0.485 272 E N 6.421 126.599 120.200 -0.037 0.000 2.383 272 E HA 0.135 4.485 4.350 0.000 0.000 0.257 272 E C -0.745 175.833 176.600 -0.036 0.000 1.079 272 E CA 0.068 56.447 56.400 -0.034 0.000 0.934 272 E CB 0.971 30.660 29.700 -0.019 0.000 0.978 272 E HN 0.270 nan 8.360 nan 0.000 0.462 273 L N 5.488 126.684 121.223 -0.045 0.000 2.401 273 L HA 0.422 4.762 4.340 0.000 0.000 0.266 273 L C -2.272 174.587 176.870 -0.018 0.000 0.991 273 L CA -1.897 52.921 54.840 -0.036 0.000 0.818 273 L CB 1.638 43.653 42.059 -0.074 0.000 1.321 273 L HN 0.289 nan 8.230 nan 0.000 0.413 274 P HA 0.281 nan 4.420 nan 0.000 0.269 274 P C -0.917 176.397 177.300 0.024 0.000 1.215 274 P CA -0.371 62.744 63.100 0.025 0.000 0.780 274 P CB 0.300 32.031 31.700 0.052 0.000 0.898 275 K N 1.615 122.029 120.400 0.023 0.000 2.404 275 K HA 0.275 4.595 4.320 0.000 0.000 0.271 275 K C 1.309 177.934 176.600 0.042 0.000 1.130 275 K CA 0.573 56.874 56.287 0.024 0.000 1.181 275 K CB -1.791 30.724 32.500 0.024 0.000 0.840 275 K HN 0.987 nan 8.250 nan 0.000 0.483 276 G N 1.472 110.294 108.800 0.036 0.000 2.244 276 G HA2 -0.332 3.628 3.960 0.000 0.000 0.274 276 G HA3 -0.332 3.628 3.960 0.000 0.000 0.274 276 G C 1.043 176.001 174.900 0.096 0.000 1.002 276 G CA 0.665 45.803 45.100 0.063 0.000 0.740 276 G HN 0.831 nan 8.290 nan 0.000 0.516 277 Q N -1.070 118.789 119.800 0.099 0.000 2.488 277 Q HA 0.110 4.450 4.340 0.000 0.000 0.211 277 Q C 2.612 178.697 176.000 0.142 0.000 0.967 277 Q CA 0.766 56.664 55.803 0.159 0.000 0.926 277 Q CB -0.044 28.799 28.738 0.176 0.000 0.992 277 Q HN 0.595 nan 8.270 nan 0.000 0.506 278 L N 0.979 122.246 121.223 0.073 0.000 1.997 278 L HA -0.271 4.069 4.340 0.000 0.000 0.216 278 L C 2.242 179.223 176.870 0.184 0.000 1.074 278 L CA 2.556 57.412 54.840 0.026 0.000 0.763 278 L CB -1.143 40.844 42.059 -0.120 0.000 0.890 278 L HN 0.280 nan 8.230 nan 0.000 0.434 279 T N -3.601 111.061 114.554 0.181 0.000 2.802 279 T HA -0.269 4.081 4.350 0.000 0.000 0.269 279 T C 1.432 176.048 174.700 -0.139 0.000 1.062 279 T CA 2.181 64.310 62.100 0.049 0.000 1.133 279 T CB -0.734 68.030 68.868 -0.173 0.000 0.852 279 T HN 0.610 nan 8.240 nan 0.000 0.485 280 H N -1.249 117.850 119.070 0.049 0.000 2.893 280 H HA 0.485 5.041 4.556 0.000 0.000 0.270 280 H C 1.983 177.125 175.328 -0.309 0.000 1.095 280 H CA -0.078 55.857 56.048 -0.189 0.000 1.186 280 H CB 0.522 30.062 29.762 -0.370 0.000 1.562 280 H HN 0.123 nan 8.280 nan 0.000 0.536 281 V N 0.947 120.912 119.914 0.084 0.000 2.324 281 V HA -0.259 3.861 4.120 0.000 0.000 0.250 281 V C 1.807 178.031 176.094 0.217 0.000 1.060 281 V CA 1.788 64.197 62.300 0.181 0.000 1.042 281 V CB -0.353 31.581 31.823 0.186 0.000 0.650 281 V HN 0.466 nan 8.190 nan 0.000 0.450 282 L N -0.030 121.326 121.223 0.221 0.000 2.056 282 L HA -0.160 4.180 4.340 0.000 0.000 0.207 282 L C 2.781 179.758 176.870 0.179 0.000 1.078 282 L CA 2.290 57.255 54.840 0.209 0.000 0.749 282 L CB -0.836 41.333 42.059 0.185 0.000 0.901 282 L HN 0.416 nan 8.230 nan 0.000 0.433 283 R N -0.424 120.144 120.500 0.114 0.000 2.070 283 R HA -0.201 4.139 4.340 0.000 0.000 0.233 283 R C 2.385 178.815 176.300 0.217 0.000 1.137 283 R CA 1.655 57.820 56.100 0.109 0.000 0.945 283 R CB -0.433 29.902 30.300 0.058 0.000 0.845 283 R HN 0.321 nan 8.270 nan 0.000 0.430 284 H N 0.335 119.562 119.070 0.263 0.000 2.390 284 H HA -0.094 4.462 4.556 0.000 0.000 0.298 284 H C 2.091 177.531 175.328 0.186 0.000 1.106 284 H CA 2.070 58.309 56.048 0.317 0.000 1.297 284 H CB -0.758 29.244 29.762 0.400 0.000 1.375 284 H HN 0.330 nan 8.280 nan 0.000 0.509 285 T N 1.311 116.080 114.554 0.358 0.000 2.643 285 T HA -0.170 4.180 4.350 0.000 0.000 0.264 285 T C 1.879 176.705 174.700 0.210 0.000 1.045 285 T CA 1.394 63.688 62.100 0.323 0.000 1.155 285 T CB -0.673 68.406 68.868 0.351 0.000 0.863 285 T HN 0.321 nan 8.240 nan 0.000 0.420 286 F N 2.440 122.434 119.950 0.075 0.000 2.091 286 F HA -0.157 4.370 4.527 0.000 0.000 0.299 286 F C 2.408 178.165 175.800 -0.072 0.000 1.103 286 F CA 1.360 59.369 58.000 0.015 0.000 1.228 286 F CB -0.806 38.166 39.000 -0.048 0.000 0.984 286 F HN 0.146 nan 8.300 nan 0.000 0.477 287 A N -0.205 122.345 122.820 -0.450 0.000 1.877 287 A HA -0.164 4.156 4.320 0.000 0.000 0.216 287 A C 2.350 179.533 177.584 -0.669 0.000 1.186 287 A CA 2.094 53.643 52.037 -0.812 0.000 0.620 287 A CB -1.371 16.823 19.000 -1.344 0.000 0.822 287 A HN 0.493 nan 8.150 nan 0.000 0.443 288 S N -0.747 114.555 115.700 -0.664 0.000 2.359 288 S HA -0.187 4.283 4.470 0.000 0.000 0.224 288 S C 1.919 176.000 174.600 -0.865 0.000 1.035 288 S CA 1.361 58.852 58.200 -1.182 0.000 1.018 288 S CB -0.635 61.428 63.200 -1.895 0.000 0.876 288 S HN 0.701 nan 8.310 nan 0.000 0.448 289 H N -0.461 118.316 119.070 -0.489 0.000 2.389 289 H HA -0.034 4.522 4.556 0.000 0.000 0.299 289 H C 2.043 177.237 175.328 -0.225 0.000 1.081 289 H CA 1.382 57.269 56.048 -0.269 0.000 1.345 289 H CB -0.524 29.155 29.762 -0.137 0.000 1.393 289 H HN 0.447 nan 8.280 nan 0.000 0.520 290 F N 1.337 121.052 119.950 -0.391 0.000 2.069 290 F HA -0.274 4.253 4.527 0.000 0.000 0.298 290 F C 2.402 178.059 175.800 -0.238 0.000 1.113 290 F CA 1.354 59.107 58.000 -0.412 0.000 1.214 290 F CB -0.114 38.423 39.000 -0.771 0.000 0.978 290 F HN -0.032 nan 8.300 nan 0.000 0.474 291 M N -0.276 119.320 119.600 -0.007 0.000 2.175 291 M HA -0.180 4.300 4.480 0.000 0.000 0.264 291 M C 2.290 178.563 176.300 -0.045 0.000 1.063 291 M CA 1.533 56.834 55.300 0.002 0.000 1.119 291 M CB -1.232 31.444 32.600 0.128 0.000 1.377 291 M HN 0.312 nan 8.290 nan 0.000 0.415 292 M N -0.019 119.540 119.600 -0.069 0.000 2.279 292 M HA -0.199 4.281 4.480 0.000 0.000 0.264 292 M C 0.946 177.230 176.300 -0.026 0.000 1.062 292 M CA 1.162 56.453 55.300 -0.015 0.000 1.099 292 M CB -0.524 32.046 32.600 -0.050 0.000 1.394 292 M HN 0.218 nan 8.290 nan 0.000 0.426 293 N N -0.148 118.495 118.700 -0.095 0.000 2.398 293 N HA 0.104 4.844 4.740 0.000 0.000 0.188 293 N C 0.717 176.133 175.510 -0.158 0.000 1.122 293 N CA 0.861 53.843 53.050 -0.114 0.000 0.866 293 N CB 0.463 38.859 38.487 -0.150 0.000 0.970 293 N HN 0.466 nan 8.380 nan 0.000 0.462 294 G N -0.739 107.962 108.800 -0.164 0.000 2.164 294 G HA2 -0.153 3.807 3.960 0.000 0.000 0.212 294 G HA3 -0.153 3.807 3.960 0.000 0.000 0.212 294 G C 0.348 175.096 174.900 -0.253 0.000 1.031 294 G CA -0.224 44.792 45.100 -0.139 0.000 0.730 294 G HN 0.532 nan 8.290 nan 0.000 0.501 295 G N -0.282 108.241 108.800 -0.462 0.000 2.467 295 G HA2 0.433 4.393 3.960 0.000 0.000 0.257 295 G HA3 0.433 4.393 3.960 0.000 0.000 0.257 295 G C 0.294 175.142 174.900 -0.086 0.000 1.227 295 G CA 0.005 44.683 45.100 -0.704 0.000 0.835 295 G HN 0.469 nan 8.290 nan 0.000 0.556 296 N N 2.034 120.769 118.700 0.059 0.000 2.406 296 N HA -0.043 4.697 4.740 0.000 0.000 0.265 296 N C 1.468 177.130 175.510 0.252 0.000 1.203 296 N CA -0.572 52.559 53.050 0.134 0.000 0.945 296 N CB 0.671 39.220 38.487 0.104 0.000 1.165 296 N HN 0.335 nan 8.380 nan 0.000 0.485 297 I N 5.115 125.802 120.570 0.195 0.000 2.367 297 I HA -0.315 3.855 4.170 0.000 0.000 0.256 297 I C 1.808 178.017 176.117 0.154 0.000 1.132 297 I CA 1.465 62.880 61.300 0.190 0.000 1.397 297 I CB 0.168 38.250 38.000 0.136 0.000 1.074 297 I HN 0.665 nan 8.210 nan 0.000 0.435 298 L N -1.607 119.692 121.223 0.127 0.000 2.095 298 L HA -0.131 4.209 4.340 0.000 0.000 0.204 298 L C 2.462 179.393 176.870 0.102 0.000 1.080 298 L CA 0.665 55.565 54.840 0.099 0.000 0.759 298 L CB -0.685 41.418 42.059 0.073 0.000 0.914 298 L HN 0.039 nan 8.230 nan 0.000 0.439 299 V N 0.202 120.198 119.914 0.136 0.000 2.343 299 V HA -0.290 3.830 4.120 0.000 0.000 0.247 299 V C 2.428 178.561 176.094 0.064 0.000 1.051 299 V CA 1.649 64.031 62.300 0.137 0.000 1.036 299 V CB -0.412 31.551 31.823 0.233 0.000 0.654 299 V HN 0.320 nan 8.190 nan 0.000 0.451 300 L N 0.379 121.615 121.223 0.023 0.000 2.083 300 L HA -0.168 4.172 4.340 0.000 0.000 0.209 300 L C 2.397 179.230 176.870 -0.062 0.000 1.083 300 L CA 2.068 56.755 54.840 -0.255 0.000 0.752 300 L CB -0.812 41.059 42.059 -0.314 0.000 0.899 300 L HN 0.265 nan 8.230 nan 0.000 0.433 301 K N -0.793 119.648 120.400 0.069 0.000 2.009 301 K HA -0.231 4.089 4.320 0.000 0.000 0.210 301 K C 2.079 178.730 176.600 0.086 0.000 1.049 301 K CA 1.713 58.092 56.287 0.153 0.000 0.929 301 K CB -0.147 32.435 32.500 0.137 0.000 0.714 301 K HN 0.304 nan 8.250 nan 0.000 0.440 302 E N 0.793 121.023 120.200 0.050 0.000 2.152 302 E HA -0.093 4.257 4.350 0.000 0.000 0.192 302 E C 2.056 178.654 176.600 -0.004 0.000 0.983 302 E CA 0.664 57.083 56.400 0.032 0.000 0.818 302 E CB -0.069 29.654 29.700 0.039 0.000 0.758 302 E HN 0.400 nan 8.360 nan 0.000 0.467 303 I N 0.696 121.248 120.570 -0.031 0.000 2.163 303 I HA -0.287 3.883 4.170 0.000 0.000 0.243 303 I C 2.211 178.255 176.117 -0.123 0.000 1.085 303 I CA 0.976 62.239 61.300 -0.062 0.000 1.347 303 I CB -0.231 37.715 38.000 -0.090 0.000 1.044 303 I HN 0.069 nan 8.210 nan 0.000 0.408 304 L N 0.647 121.764 121.223 -0.177 0.000 2.551 304 L HA 0.047 4.387 4.340 0.000 0.000 0.228 304 L C 1.489 178.188 176.870 -0.285 0.000 1.153 304 L CA 0.558 55.209 54.840 -0.314 0.000 0.851 304 L CB -0.794 40.931 42.059 -0.556 0.000 0.959 304 L HN 0.544 nan 8.230 nan 0.000 0.451 305 G N -0.006 108.717 108.800 -0.127 0.000 2.225 305 G HA2 -0.316 3.644 3.960 0.000 0.000 0.267 305 G HA3 -0.316 3.644 3.960 0.000 0.000 0.267 305 G C 0.084 174.989 174.900 0.010 0.000 1.024 305 G CA 0.068 45.145 45.100 -0.040 0.000 0.784 305 G HN 0.530 nan 8.290 nan 0.000 0.507 306 H N 0.224 119.311 119.070 0.029 0.000 2.815 306 H HA 0.313 4.869 4.556 0.000 0.000 0.350 306 H C 2.058 177.406 175.328 0.033 0.000 1.080 306 H CA 0.338 56.409 56.048 0.038 0.000 1.433 306 H CB 0.956 30.749 29.762 0.051 0.000 1.432 306 H HN 0.374 nan 8.280 nan 0.000 0.592 307 S N 1.589 117.396 115.700 0.178 0.000 2.345 307 S HA -0.072 4.398 4.470 0.000 0.000 0.219 307 S C 0.797 175.436 174.600 0.065 0.000 1.031 307 S CA 0.857 59.114 58.200 0.094 0.000 0.984 307 S CB 0.082 63.325 63.200 0.071 0.000 0.874 307 S HN 0.705 nan 8.310 nan 0.000 0.451 308 T N -0.558 114.019 114.554 0.039 0.000 2.841 308 T HA 0.618 4.968 4.350 0.000 0.000 0.283 308 T C 0.676 175.366 174.700 -0.017 0.000 1.000 308 T CA -0.716 61.391 62.100 0.010 0.000 0.977 308 T CB 1.597 70.463 68.868 -0.004 0.000 0.979 308 T HN 0.021 nan 8.240 nan 0.000 0.446 309 I N 1.410 121.981 120.570 0.002 0.000 2.236 309 I HA -0.175 3.995 4.170 0.000 0.000 0.249 309 I C 2.066 178.160 176.117 -0.038 0.000 1.102 309 I CA 1.765 63.065 61.300 0.001 0.000 1.365 309 I CB -0.536 37.474 38.000 0.017 0.000 1.051 309 I HN 0.802 nan 8.210 nan 0.000 0.420 310 E N -0.082 120.091 120.200 -0.046 0.000 2.233 310 E HA -0.264 4.086 4.350 0.000 0.000 0.199 310 E C 2.148 178.680 176.600 -0.113 0.000 1.004 310 E CA 1.883 58.247 56.400 -0.060 0.000 0.819 310 E CB -0.353 29.319 29.700 -0.048 0.000 0.738 310 E HN 0.586 nan 8.360 nan 0.000 0.478 311 M N -0.725 118.754 119.600 -0.202 0.000 2.077 311 M HA -0.115 4.365 4.480 0.000 0.000 0.261 311 M C 2.054 178.132 176.300 -0.371 0.000 1.070 311 M CA 1.751 56.828 55.300 -0.372 0.000 1.125 311 M CB -0.420 31.773 32.600 -0.679 0.000 1.339 311 M HN 0.018 nan 8.290 nan 0.000 0.409 312 T N 0.570 114.935 114.554 -0.315 0.000 2.929 312 T HA -0.063 4.287 4.350 0.000 0.000 0.271 312 T C 1.711 176.498 174.700 0.146 0.000 1.085 312 T CA 0.856 63.024 62.100 0.114 0.000 1.125 312 T CB -0.139 68.868 68.868 0.232 0.000 0.874 312 T HN 0.226 nan 8.240 nan 0.000 0.494 313 M N 1.192 120.801 119.600 0.015 0.000 2.346 313 M HA -0.005 4.475 4.480 0.000 0.000 0.263 313 M C 2.048 178.335 176.300 -0.023 0.000 1.064 313 M CA 1.055 56.362 55.300 0.012 0.000 1.083 313 M CB -1.015 31.577 32.600 -0.014 0.000 1.399 313 M HN 0.252 nan 8.290 nan 0.000 0.435 314 R N -1.298 119.132 120.500 -0.117 0.000 2.189 314 R HA -0.144 4.196 4.340 0.000 0.000 0.223 314 R C 1.261 177.373 176.300 -0.313 0.000 1.092 314 R CA 1.050 57.007 56.100 -0.239 0.000 0.989 314 R CB -0.162 29.900 30.300 -0.397 0.000 0.876 314 R HN 0.394 nan 8.270 nan 0.000 0.457 315 Y N -0.820 119.489 120.300 0.016 0.000 2.466 315 Y HA 0.233 4.783 4.550 0.000 0.000 0.272 315 Y C 2.061 177.886 175.900 -0.124 0.000 1.169 315 Y CA 0.030 58.145 58.100 0.025 0.000 1.285 315 Y CB -0.058 38.468 38.460 0.110 0.000 1.078 315 Y HN 0.031 nan 8.280 nan 0.000 0.523 316 A N 1.004 123.825 122.820 0.002 0.000 1.903 316 A HA -0.296 4.024 4.320 0.000 0.000 0.219 316 A C 2.082 179.615 177.584 -0.085 0.000 1.191 316 A CA 2.284 54.322 52.037 0.001 0.000 0.638 316 A CB -1.223 17.793 19.000 0.027 0.000 0.823 316 A HN 0.708 nan 8.150 nan 0.000 0.451 317 H N -2.790 116.198 119.070 -0.137 0.000 2.518 317 H HA -0.098 4.458 4.556 0.000 0.000 0.292 317 H C 1.593 176.781 175.328 -0.234 0.000 1.068 317 H CA 1.361 57.275 56.048 -0.224 0.000 1.275 317 H CB -0.595 28.959 29.762 -0.345 0.000 1.375 317 H HN 0.489 nan 8.280 nan 0.000 0.563 318 F N 2.036 121.755 119.950 -0.384 0.000 2.325 318 F HA 0.239 4.766 4.527 0.000 0.000 0.299 318 F C 1.961 177.707 175.800 -0.091 0.000 1.090 318 F CA 0.390 58.255 58.000 -0.225 0.000 1.392 318 F CB -0.324 38.486 39.000 -0.317 0.000 1.053 318 F HN 0.190 nan 8.300 nan 0.000 0.521 319 A N 2.685 125.560 122.820 0.092 0.000 2.476 319 A HA 0.172 4.492 4.320 0.000 0.000 0.275 319 A C -1.825 175.799 177.584 0.067 0.000 1.133 319 A CA -1.092 50.986 52.037 0.069 0.000 0.797 319 A CB -0.823 18.212 19.000 0.058 0.000 1.081 319 A HN 0.012 nan 8.150 nan 0.000 0.510 320 P HA 0.011 nan 4.420 nan 0.000 0.238 320 P C -0.307 177.050 177.300 0.095 0.000 1.679 320 P CA 0.036 63.182 63.100 0.077 0.000 1.080 320 P CB -0.578 31.166 31.700 0.073 0.000 1.961 321 S N 1.820 117.570 115.700 0.084 0.000 2.965 321 S HA -0.099 4.371 4.470 0.000 0.000 0.322 321 S C 0.473 175.157 174.600 0.140 0.000 1.010 321 S CA 0.438 58.693 58.200 0.092 0.000 1.797 321 S CB -1.291 61.948 63.200 0.066 0.000 1.410 321 S HN 0.482 nan 8.310 nan 0.000 0.640 322 H N 2.557 121.642 119.070 0.025 0.000 2.476 322 H HA 0.379 4.935 4.556 0.000 0.000 0.328 322 H C 0.588 175.923 175.328 0.013 0.000 1.073 322 H CA -1.157 54.899 56.048 0.014 0.000 1.229 322 H CB 0.508 30.274 29.762 0.008 0.000 1.432 322 H HN 0.357 nan 8.280 nan 0.000 0.477 323 L N 3.026 124.169 121.223 -0.133 0.000 2.418 323 L HA 0.050 4.390 4.340 0.000 0.000 0.218 323 L C 1.740 178.376 176.870 -0.390 0.000 1.125 323 L CA 0.495 55.211 54.840 -0.206 0.000 0.835 323 L CB -0.097 41.931 42.059 -0.053 0.000 0.953 323 L HN 0.659 nan 8.230 nan 0.000 0.454 324 E N 0.459 120.165 120.200 -0.823 0.000 2.455 324 E HA -0.177 4.173 4.350 0.000 0.000 0.202 324 E C 2.070 178.424 176.600 -0.410 0.000 1.045 324 E CA 1.101 57.190 56.400 -0.518 0.000 0.872 324 E CB -0.012 29.447 29.700 -0.401 0.000 0.792 324 E HN 0.575 nan 8.360 nan 0.000 0.542 325 S N 0.176 115.622 115.700 -0.424 0.000 2.453 325 S HA -0.054 4.416 4.470 0.000 0.000 0.231 325 S C 2.151 176.484 174.600 -0.445 0.000 1.005 325 S CA 0.571 58.461 58.200 -0.517 0.000 0.949 325 S CB 0.041 63.084 63.200 -0.262 0.000 0.774 325 S HN 0.305 nan 8.310 nan 0.000 0.510 326 A N 1.921 124.621 122.820 -0.199 0.000 1.908 326 A HA -0.013 4.307 4.320 0.000 0.000 0.218 326 A C 2.336 179.853 177.584 -0.111 0.000 1.181 326 A CA 1.843 53.831 52.037 -0.082 0.000 0.627 326 A CB -1.177 17.791 19.000 -0.054 0.000 0.818 326 A HN 0.460 nan 8.150 nan 0.000 0.445 327 V N -0.342 119.478 119.914 -0.158 0.000 2.759 327 V HA -0.188 3.932 4.120 0.000 0.000 0.256 327 V C 2.368 178.366 176.094 -0.159 0.000 1.080 327 V CA 2.286 64.510 62.300 -0.127 0.000 1.101 327 V CB -0.569 31.184 31.823 -0.117 0.000 0.698 327 V HN 0.646 nan 8.190 nan 0.000 0.477 328 K N -1.151 119.064 120.400 -0.310 0.000 2.308 328 K HA 0.077 4.397 4.320 0.000 0.000 0.197 328 K C 1.627 178.093 176.600 -0.224 0.000 1.049 328 K CA 0.611 56.680 56.287 -0.363 0.000 0.991 328 K CB 0.167 32.301 32.500 -0.609 0.000 0.836 328 K HN 0.388 nan 8.250 nan 0.000 0.500 329 F N 1.190 121.125 119.950 -0.025 0.000 2.731 329 F HA 0.136 4.663 4.527 0.000 0.000 0.298 329 F C 0.171 175.962 175.800 -0.015 0.000 1.106 329 F CA -0.924 57.064 58.000 -0.019 0.000 1.329 329 F CB -0.899 38.089 39.000 -0.021 0.000 1.100 329 F HN 0.011 nan 8.300 nan 0.000 0.592 330 N N 3.302 122.080 118.700 0.131 0.000 2.454 330 N HA -0.001 4.739 4.740 0.000 0.000 0.254 330 N C -1.898 173.651 175.510 0.064 0.000 1.228 330 N CA -1.005 52.092 53.050 0.078 0.000 0.900 330 N CB 0.138 38.646 38.487 0.035 0.000 1.089 330 N HN -0.089 nan 8.380 nan 0.000 0.449 331 P HA -0.136 nan 4.420 nan 0.000 0.231 331 P C 1.006 178.321 177.300 0.026 0.000 1.158 331 P CA 0.406 63.527 63.100 0.036 0.000 0.763 331 P CB 0.216 31.933 31.700 0.027 0.000 0.805 332 L N 1.218 122.454 121.223 0.022 0.000 2.013 332 L HA -0.087 4.254 4.340 0.000 0.000 0.204 332 L C 2.529 179.407 176.870 0.013 0.000 1.081 332 L CA 2.613 57.461 54.840 0.014 0.000 0.751 332 L CB -1.258 40.807 42.059 0.009 0.000 0.901 332 L HN -0.052 nan 8.230 nan 0.000 0.440 333 S N -1.297 114.410 115.700 0.011 0.000 2.461 333 S HA -0.018 4.452 4.470 0.000 0.000 0.228 333 S C 0.818 175.427 174.600 0.016 0.000 1.005 333 S CA 0.688 58.892 58.200 0.008 0.000 0.942 333 S CB -0.574 62.624 63.200 -0.003 0.000 0.776 333 S HN 0.579 nan 8.310 nan 0.000 0.514 334 N N 1.881 120.598 118.700 0.028 0.000 2.685 334 N HA 0.375 5.115 4.740 0.000 0.000 0.252 334 N C -3.287 172.254 175.510 0.052 0.000 1.261 334 N CA -1.249 51.826 53.050 0.042 0.000 0.768 334 N CB 1.717 40.238 38.487 0.058 0.000 1.304 334 N HN 0.075 nan 8.380 nan 0.000 0.536 335 P HA 0.239 nan 4.420 nan 0.000 0.290 335 P C 0.089 177.405 177.300 0.027 0.000 1.276 335 P CA -0.327 62.791 63.100 0.031 0.000 0.808 335 P CB 2.025 33.737 31.700 0.021 0.000 0.966 336 A N 2.888 125.721 122.820 0.022 0.000 1.854 336 A HA -0.080 4.240 4.320 0.000 0.000 0.214 336 A C 1.049 178.637 177.584 0.007 0.000 1.192 336 A CA 1.759 53.803 52.037 0.012 0.000 0.611 336 A CB -1.097 17.901 19.000 -0.003 0.000 0.832 336 A HN 0.635 nan 8.150 nan 0.000 0.442 337 Q N 0.000 119.803 119.800 0.006 0.000 2.315 337 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 337 Q CA 0.000 55.806 55.803 0.004 0.000 1.022 337 Q CB 0.000 28.742 28.738 0.006 0.000 1.108 337 Q HN 0.000 nan 8.270 nan 0.000 0.481