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 1k2x_1_D DATA FIRST_RESID 179 DATA SEQUENCE TVGAVALDLD GNLAAATSTG GMTNKLPGRV GDSPLVGAGC YANNASVAVS DATA SEQUENCE CTGTGEVFIR ALAAYDIAAL MDYGGLSLAE ACERVVMEKL PALGGSGGLI DATA SEQUENCE AIDHEGNVAL PFNTEGMYRA WGYAGDTPTT GIYRE 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 179 T HA 0.000 nan 4.350 nan 0.000 0.228 179 T C 0.000 174.684 174.700 -0.026 0.000 1.109 179 T CA 0.000 62.078 62.100 -0.037 0.000 1.349 179 T CB 0.000 68.828 68.868 -0.067 0.000 0.612 180 V N -0.601 119.298 119.914 -0.025 0.000 3.130 180 V HA 1.136 5.256 4.120 -0.000 0.000 0.310 180 V C -0.172 175.913 176.094 -0.015 0.000 1.158 180 V CA -0.332 61.957 62.300 -0.018 0.000 1.029 180 V CB 1.799 33.610 31.823 -0.021 0.000 1.057 180 V HN 1.478 nan 8.190 nan 0.000 0.436 181 G N -0.116 108.680 108.800 -0.007 0.000 2.576 181 G HA2 0.959 4.919 3.960 -0.000 0.000 0.290 181 G HA3 0.959 4.919 3.960 -0.000 0.000 0.290 181 G C -1.190 173.715 174.900 0.007 0.000 1.442 181 G CA -0.212 44.888 45.100 0.000 0.000 0.792 181 G HN 2.005 nan 8.290 nan 0.000 0.491 182 A N -0.965 121.861 122.820 0.010 0.000 2.574 182 A HA 0.940 5.260 4.320 -0.000 0.000 0.297 182 A C -0.735 176.858 177.584 0.015 0.000 1.062 182 A CA -0.097 51.948 52.037 0.013 0.000 0.686 182 A CB 1.652 20.657 19.000 0.008 0.000 1.285 182 A HN 2.286 nan 8.150 nan 0.000 0.403 183 V N -1.878 118.046 119.914 0.017 0.000 3.007 183 V HA 1.046 5.166 4.120 -0.000 0.000 0.311 183 V C -0.200 175.901 176.094 0.013 0.000 1.120 183 V CA -0.289 62.019 62.300 0.014 0.000 0.980 183 V CB 1.136 32.969 31.823 0.016 0.000 1.033 183 V HN 2.523 nan 8.190 nan 0.000 0.429 184 A N 3.143 125.970 122.820 0.011 0.000 2.604 184 A HA 0.873 5.193 4.320 -0.000 0.000 0.295 184 A C -1.801 175.795 177.584 0.020 0.000 1.067 184 A CA -0.571 51.475 52.037 0.015 0.000 0.683 184 A CB 1.910 20.919 19.000 0.016 0.000 1.281 184 A HN 1.866 nan 8.150 nan 0.000 0.407 185 L N 2.079 123.321 121.223 0.031 0.000 2.349 185 L HA 0.704 5.044 4.340 -0.000 0.000 0.278 185 L C -0.542 176.356 176.870 0.046 0.000 0.996 185 L CA -0.287 54.578 54.840 0.041 0.000 0.825 185 L CB 1.398 43.490 42.059 0.055 0.000 1.243 185 L HN 0.871 nan 8.230 nan 0.000 0.412 186 D N 3.182 123.605 120.400 0.038 0.000 2.478 186 D HA 0.201 4.841 4.640 -0.000 0.000 0.263 186 D C 0.948 177.272 176.300 0.040 0.000 1.153 186 D CA -0.439 53.584 54.000 0.037 0.000 1.038 186 D CB 0.636 41.451 40.800 0.026 0.000 1.120 186 D HN 0.513 nan 8.370 nan 0.000 0.564 187 L N -0.721 120.524 121.223 0.036 0.000 2.362 187 L HA -0.069 4.271 4.340 -0.000 0.000 0.219 187 L C 0.883 177.770 176.870 0.029 0.000 1.134 187 L CA 1.044 55.905 54.840 0.034 0.000 0.807 187 L CB -0.288 41.789 42.059 0.029 0.000 0.927 187 L HN 0.373 nan 8.230 nan 0.000 0.447 188 D N -0.165 120.251 120.400 0.026 0.000 2.340 188 D HA 0.087 4.727 4.640 -0.000 0.000 0.220 188 D C 1.538 177.854 176.300 0.027 0.000 1.039 188 D CA 0.893 54.907 54.000 0.023 0.000 0.866 188 D CB 0.539 41.349 40.800 0.018 0.000 0.913 188 D HN 0.309 nan 8.370 nan 0.000 0.523 189 G N 1.009 109.830 108.800 0.034 0.000 2.136 189 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.242 189 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.242 189 G C 0.064 174.987 174.900 0.040 0.000 0.989 189 G CA -0.415 44.711 45.100 0.043 0.000 0.682 189 G HN 0.191 nan 8.290 nan 0.000 0.522 190 N N -0.050 118.667 118.700 0.029 0.000 2.473 190 N HA 0.640 5.380 4.740 -0.000 0.000 0.291 190 N C 0.228 175.749 175.510 0.018 0.000 1.083 190 N CA -0.185 52.876 53.050 0.018 0.000 0.951 190 N CB 1.550 40.042 38.487 0.008 0.000 1.164 190 N HN 0.283 nan 8.380 nan 0.000 0.480 191 L N 1.111 122.339 121.223 0.008 0.000 2.331 191 L HA 0.796 5.136 4.340 -0.000 0.000 0.275 191 L C 0.111 176.968 176.870 -0.022 0.000 1.022 191 L CA -0.658 54.183 54.840 0.002 0.000 0.812 191 L CB 1.542 43.604 42.059 0.005 0.000 1.257 191 L HN 0.534 nan 8.230 nan 0.000 0.435 192 A N 1.967 124.776 122.820 -0.018 0.000 2.606 192 A HA 0.949 5.269 4.320 -0.000 0.000 0.293 192 A C -1.568 176.004 177.584 -0.019 0.000 1.082 192 A CA -0.319 51.701 52.037 -0.029 0.000 0.685 192 A CB 1.915 20.904 19.000 -0.019 0.000 1.284 192 A HN 0.766 nan 8.150 nan 0.000 0.408 193 A N -0.225 122.581 122.820 -0.023 0.000 2.515 193 A HA 1.019 5.339 4.320 -0.000 0.000 0.298 193 A C -0.463 177.121 177.584 -0.000 0.000 1.059 193 A CA 0.015 52.050 52.037 -0.003 0.000 0.698 193 A CB 1.473 20.478 19.000 0.009 0.000 1.289 193 A HN 2.638 nan 8.150 nan 0.000 0.404 194 A N 0.553 123.377 122.820 0.007 0.000 2.549 194 A HA 0.919 5.239 4.320 -0.000 0.000 0.297 194 A C -0.591 176.998 177.584 0.009 0.000 1.061 194 A CA -0.433 51.608 52.037 0.006 0.000 0.690 194 A CB 1.590 20.590 19.000 0.001 0.000 1.287 194 A HN 1.148 nan 8.150 nan 0.000 0.402 195 T N 0.765 115.323 114.554 0.007 0.000 2.933 195 T HA 0.735 5.085 4.350 -0.000 0.000 0.305 195 T C -0.732 173.965 174.700 -0.005 0.000 1.092 195 T CA -0.456 61.644 62.100 0.001 0.000 1.008 195 T CB 1.658 70.529 68.868 0.006 0.000 1.102 195 T HN 1.038 nan 8.240 nan 0.000 0.469 196 S N 1.032 116.725 115.700 -0.012 0.000 2.541 196 S HA 0.843 5.313 4.470 -0.000 0.000 0.271 196 S C -1.186 173.402 174.600 -0.020 0.000 1.133 196 S CA -0.433 57.759 58.200 -0.014 0.000 0.876 196 S CB 2.027 65.219 63.200 -0.013 0.000 1.105 196 S HN 0.850 nan 8.310 nan 0.000 0.470 197 T N 1.499 116.041 114.554 -0.020 0.000 2.853 197 T HA 0.593 4.943 4.350 -0.000 0.000 0.311 197 T C 0.697 175.386 174.700 -0.018 0.000 1.307 197 T CA 0.168 62.254 62.100 -0.023 0.000 1.019 197 T CB 1.165 70.014 68.868 -0.031 0.000 1.264 197 T HN 0.787 nan 8.240 nan 0.000 0.497 198 G N 0.215 109.004 108.800 -0.018 0.000 2.986 198 G HA2 0.517 4.477 3.960 -0.000 0.000 0.213 198 G HA3 0.517 4.477 3.960 -0.000 0.000 0.213 198 G C 0.978 175.870 174.900 -0.013 0.000 1.156 198 G CA 0.567 45.658 45.100 -0.014 0.000 0.763 198 G HN 1.535 nan 8.290 nan 0.000 0.547 199 G N 0.103 108.893 108.800 -0.017 0.000 2.513 199 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.227 199 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.227 199 G C -0.217 174.674 174.900 -0.014 0.000 1.176 199 G CA -0.084 45.007 45.100 -0.015 0.000 0.967 199 G HN 0.453 nan 8.290 nan 0.000 0.587 200 M N 0.443 120.038 119.600 -0.008 0.000 2.530 200 M HA 0.496 4.976 4.480 -0.000 0.000 0.307 200 M C 0.015 176.314 176.300 -0.001 0.000 1.161 200 M CA -0.665 54.632 55.300 -0.005 0.000 0.903 200 M CB 2.356 34.955 32.600 -0.002 0.000 1.711 200 M HN 0.503 nan 8.290 nan 0.000 0.451 201 T N 2.267 116.821 114.554 0.001 0.000 2.908 201 T HA 0.016 4.366 4.350 -0.000 0.000 0.301 201 T C 0.789 175.491 174.700 0.003 0.000 1.019 201 T CA 0.834 62.935 62.100 0.002 0.000 1.152 201 T CB -0.176 68.695 68.868 0.004 0.000 0.966 201 T HN 0.858 nan 8.240 nan 0.000 0.540 202 N N 1.148 119.849 118.700 0.003 0.000 2.782 202 N HA -0.172 4.568 4.740 -0.000 0.000 0.251 202 N C 0.011 175.523 175.510 0.004 0.000 1.101 202 N CA 0.745 53.797 53.050 0.003 0.000 0.764 202 N CB -0.867 37.623 38.487 0.005 0.000 1.122 202 N HN 0.722 nan 8.380 nan 0.000 0.561 203 K N 0.556 120.958 120.400 0.003 0.000 2.485 203 K HA 0.009 4.329 4.320 -0.000 0.000 0.277 203 K C 0.167 176.769 176.600 0.003 0.000 0.990 203 K CA -0.338 55.950 56.287 0.003 0.000 0.994 203 K CB 0.213 32.714 32.500 0.001 0.000 0.906 203 K HN 0.228 nan 8.250 nan 0.000 0.488 204 L N 7.305 128.531 121.223 0.005 0.000 2.534 204 L HA 0.123 4.463 4.340 -0.000 0.000 0.271 204 L C -2.248 174.624 176.870 0.004 0.000 1.178 204 L CA -1.082 53.761 54.840 0.005 0.000 0.907 204 L CB 0.243 42.306 42.059 0.006 0.000 1.164 204 L HN 0.540 nan 8.230 nan 0.000 0.482 205 P HA 0.203 nan 4.420 nan 0.000 0.262 205 P C 0.586 177.888 177.300 0.003 0.000 1.182 205 P CA 0.990 64.091 63.100 0.002 0.000 0.761 205 P CB 0.631 32.332 31.700 0.002 0.000 0.795 206 G N 1.842 110.644 108.800 0.003 0.000 2.194 206 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.236 206 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.236 206 G C 0.422 175.325 174.900 0.005 0.000 0.987 206 G CA -0.484 44.618 45.100 0.003 0.000 0.635 206 G HN 0.694 nan 8.290 nan 0.000 0.520 207 R N 0.812 121.315 120.500 0.005 0.000 2.491 207 R HA 0.476 4.816 4.340 -0.000 0.000 0.283 207 R C -0.652 175.652 176.300 0.006 0.000 1.072 207 R CA 0.250 56.353 56.100 0.007 0.000 1.048 207 R CB 0.815 31.119 30.300 0.007 0.000 0.983 207 R HN 0.295 nan 8.270 nan 0.000 0.450 208 V N 4.242 124.161 119.914 0.008 0.000 2.444 208 V HA 0.430 4.550 4.120 -0.000 0.000 0.294 208 V C 0.910 177.011 176.094 0.012 0.000 1.022 208 V CA -0.597 61.708 62.300 0.008 0.000 0.850 208 V CB 1.599 33.428 31.823 0.010 0.000 0.992 208 V HN 0.968 nan 8.190 nan 0.000 0.426 209 G N 2.345 111.149 108.800 0.006 0.000 2.509 209 G HA2 0.249 4.209 3.960 -0.000 0.000 0.269 209 G HA3 0.249 4.209 3.960 -0.000 0.000 0.269 209 G C 0.704 175.613 174.900 0.014 0.000 1.416 209 G CA 0.391 45.496 45.100 0.007 0.000 1.052 209 G HN 0.737 nan 8.290 nan 0.000 0.542 210 D N -0.969 119.437 120.400 0.011 0.000 2.277 210 D HA -0.078 4.562 4.640 -0.000 0.000 0.208 210 D C 2.120 178.431 176.300 0.019 0.000 0.962 210 D CA 1.044 55.066 54.000 0.037 0.000 0.865 210 D CB -0.279 40.566 40.800 0.075 0.000 0.939 210 D HN 0.205 nan 8.370 nan 0.000 0.510 211 S N 1.601 117.293 115.700 -0.014 0.000 2.372 211 S HA -0.102 4.368 4.470 -0.000 0.000 0.227 211 S C -0.698 173.908 174.600 0.010 0.000 1.044 211 S CA 1.692 59.885 58.200 -0.012 0.000 1.050 211 S CB -0.970 62.213 63.200 -0.028 0.000 0.901 211 S HN 0.452 nan 8.310 nan 0.000 0.447 212 P HA 0.223 nan 4.420 nan 0.000 0.255 212 P C -0.413 176.904 177.300 0.028 0.000 1.248 212 P CA 0.304 63.414 63.100 0.017 0.000 0.807 212 P CB -0.083 31.623 31.700 0.010 0.000 1.150 213 L N 0.736 121.982 121.223 0.038 0.000 2.257 213 L HA 0.279 4.619 4.340 -0.000 0.000 0.290 213 L C 0.410 177.320 176.870 0.067 0.000 1.044 213 L CA -1.103 53.764 54.840 0.045 0.000 0.810 213 L CB 1.736 43.821 42.059 0.044 0.000 1.193 213 L HN -0.322 nan 8.230 nan 0.000 0.425 214 V N 3.690 123.645 119.914 0.068 0.000 2.617 214 V HA 0.087 4.207 4.120 -0.000 0.000 0.304 214 V C 1.357 177.519 176.094 0.114 0.000 1.040 214 V CA 1.652 64.018 62.300 0.111 0.000 1.149 214 V CB 0.506 32.388 31.823 0.097 0.000 0.914 214 V HN 1.155 nan 8.190 nan 0.000 0.487 215 G N 3.550 112.465 108.800 0.191 0.000 2.253 215 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.251 215 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.251 215 G C 0.798 175.767 174.900 0.116 0.000 0.998 215 G CA 0.644 45.812 45.100 0.113 0.000 0.621 215 G HN 1.256 nan 8.290 nan 0.000 0.524 216 A N -0.113 122.779 122.820 0.121 0.000 1.941 216 A HA 0.645 4.965 4.320 -0.000 0.000 0.214 216 A C 2.423 180.116 177.584 0.182 0.000 1.368 216 A CA 1.648 53.770 52.037 0.141 0.000 0.651 216 A CB -0.598 18.472 19.000 0.117 0.000 1.064 216 A HN 1.488 nan 8.150 nan 0.000 0.492 217 G N -2.098 106.783 108.800 0.134 0.000 3.020 217 G HA2 0.352 4.312 3.960 -0.000 0.000 0.217 217 G HA3 0.352 4.312 3.960 -0.000 0.000 0.217 217 G C -0.011 174.949 174.900 0.101 0.000 1.144 217 G CA 0.801 45.961 45.100 0.101 0.000 0.760 217 G HN 0.757 nan 8.290 nan 0.000 0.548 218 C N -0.500 118.880 119.300 0.134 0.000 2.931 218 C HA 0.755 5.215 4.460 -0.000 0.000 0.370 218 C C -2.167 172.958 174.990 0.225 0.000 1.071 218 C CA -1.179 57.919 59.018 0.133 0.000 1.266 218 C CB 0.561 28.349 27.740 0.079 0.000 1.691 218 C HN 0.326 nan 8.230 nan 0.000 0.511 219 Y N 3.647 123.987 120.300 0.065 0.000 2.521 219 Y HA 0.726 5.276 4.550 -0.000 0.000 0.332 219 Y C -0.891 175.046 175.900 0.063 0.000 1.121 219 Y CA 0.342 58.490 58.100 0.080 0.000 1.037 219 Y CB 1.702 40.240 38.460 0.131 0.000 1.330 219 Y HN 1.214 nan 8.280 nan 0.000 0.452 220 A N 4.601 126.958 122.820 -0.772 0.000 2.517 220 A HA 0.679 4.999 4.320 -0.000 0.000 0.297 220 A C -2.067 175.147 177.584 -0.616 0.000 1.050 220 A CA -0.647 51.101 52.037 -0.481 0.000 0.694 220 A CB 1.623 20.497 19.000 -0.211 0.000 1.277 220 A HN 0.656 nan 8.150 nan 0.000 0.400 221 N N 1.475 119.991 118.700 -0.306 0.000 2.503 221 N HA 0.155 4.895 4.740 -0.000 0.000 0.287 221 N C -0.268 175.213 175.510 -0.047 0.000 1.096 221 N CA -0.444 52.515 53.050 -0.151 0.000 0.936 221 N CB 1.468 39.951 38.487 -0.006 0.000 1.570 221 N HN 0.482 nan 8.380 nan 0.000 0.504 222 N N 1.931 120.606 118.700 -0.041 0.000 2.258 222 N HA -0.112 4.628 4.740 -0.000 0.000 0.187 222 N C 1.288 176.765 175.510 -0.055 0.000 1.012 222 N CA 1.503 54.542 53.050 -0.019 0.000 0.870 222 N CB 0.050 38.527 38.487 -0.017 0.000 0.977 222 N HN 0.684 nan 8.380 nan 0.000 0.434 223 A N -0.880 121.885 122.820 -0.091 0.000 2.169 223 A HA 0.097 4.417 4.320 -0.000 0.000 0.212 223 A C 1.843 179.259 177.584 -0.279 0.000 1.153 223 A CA 1.348 53.256 52.037 -0.216 0.000 0.756 223 A CB 0.021 18.953 19.000 -0.113 0.000 0.813 223 A HN 0.418 nan 8.150 nan 0.000 0.471 224 S N -3.075 112.588 115.700 -0.063 0.000 4.640 224 S HA 0.510 4.980 4.470 -0.000 0.000 0.157 224 S C -0.012 174.676 174.600 0.147 0.000 0.963 224 S CA 0.475 58.711 58.200 0.059 0.000 1.235 224 S CB 0.277 63.485 63.200 0.012 0.000 1.848 224 S HN 0.933 nan 8.310 nan 0.000 0.751 225 V N 0.557 120.537 119.914 0.110 0.000 3.178 225 V HA 0.814 4.934 4.120 -0.000 0.000 0.302 225 V C -1.838 174.306 176.094 0.082 0.000 1.262 225 V CA -0.287 62.071 62.300 0.097 0.000 1.030 225 V CB 1.825 33.697 31.823 0.081 0.000 1.074 225 V HN 1.164 nan 8.190 nan 0.000 0.438 226 A N 3.687 126.540 122.820 0.055 0.000 2.318 226 A HA 0.908 5.228 4.320 -0.000 0.000 0.324 226 A C -1.312 176.311 177.584 0.065 0.000 1.170 226 A CA -0.490 51.569 52.037 0.037 0.000 0.810 226 A CB 1.630 20.635 19.000 0.008 0.000 1.198 226 A HN 1.175 nan 8.150 nan 0.000 0.484 227 V N 1.274 121.247 119.914 0.097 0.000 2.760 227 V HA 0.717 4.837 4.120 -0.000 0.000 0.309 227 V C -0.122 176.032 176.094 0.101 0.000 1.077 227 V CA -0.487 61.876 62.300 0.106 0.000 0.910 227 V CB 2.048 33.959 31.823 0.147 0.000 1.008 227 V HN 0.961 nan 8.190 nan 0.000 0.424 228 S N 3.041 118.789 115.700 0.079 0.000 2.532 228 S HA 0.677 5.147 4.470 -0.000 0.000 0.299 228 S C -0.601 174.039 174.600 0.066 0.000 1.105 228 S CA -0.327 57.912 58.200 0.064 0.000 1.018 228 S CB 1.037 64.260 63.200 0.037 0.000 1.021 228 S HN 0.828 nan 8.310 nan 0.000 0.483 229 C N 2.156 121.488 119.300 0.054 0.000 2.407 229 C HA 0.978 5.438 4.460 -0.000 0.000 0.366 229 C C 0.327 175.232 174.990 -0.143 0.000 1.213 229 C CA -0.500 58.532 59.018 0.023 0.000 2.011 229 C CB 1.357 29.164 27.740 0.110 0.000 2.306 229 C HN 0.896 nan 8.230 nan 0.000 0.527 230 T N -0.059 114.325 114.554 -0.284 0.000 3.295 230 T HA 0.654 5.004 4.350 -0.000 0.000 0.331 230 T C -0.448 173.952 174.700 -0.500 0.000 1.142 230 T CA 0.684 62.582 62.100 -0.336 0.000 1.078 230 T CB 0.776 69.555 68.868 -0.148 0.000 1.150 230 T HN 1.575 nan 8.240 nan 0.000 0.465 231 G N 2.064 110.509 108.800 -0.591 0.000 2.441 231 G HA2 0.408 4.368 3.960 -0.000 0.000 0.225 231 G HA3 0.408 4.368 3.960 -0.000 0.000 0.225 231 G C -0.320 174.443 174.900 -0.229 0.000 1.200 231 G CA 0.081 44.951 45.100 -0.382 0.000 0.947 231 G HN 1.326 nan 8.290 nan 0.000 0.484 232 T N 0.062 114.637 114.554 0.034 0.000 2.840 232 T HA 0.443 4.793 4.350 -0.000 0.000 0.276 232 T C 1.795 176.587 174.700 0.154 0.000 0.912 232 T CA 0.917 63.082 62.100 0.108 0.000 1.116 232 T CB 0.600 69.575 68.868 0.178 0.000 0.895 232 T HN 1.610 nan 8.240 nan 0.000 0.570 233 G N 3.353 112.169 108.800 0.026 0.000 2.574 233 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.220 233 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.220 233 G C 1.275 176.258 174.900 0.138 0.000 1.173 233 G CA 0.916 46.041 45.100 0.042 0.000 0.772 233 G HN 0.675 nan 8.290 nan 0.000 0.585 234 E N -0.190 120.075 120.200 0.109 0.000 2.085 234 E HA -0.089 4.261 4.350 -0.000 0.000 0.194 234 E C 2.789 179.460 176.600 0.118 0.000 0.994 234 E CA 1.018 57.475 56.400 0.094 0.000 0.801 234 E CB -0.445 29.294 29.700 0.065 0.000 0.743 234 E HN 0.303 nan 8.360 nan 0.000 0.453 235 V N 0.106 120.114 119.914 0.156 0.000 2.427 235 V HA -0.194 3.926 4.120 -0.000 0.000 0.248 235 V C 1.744 177.888 176.094 0.084 0.000 1.051 235 V CA 1.416 63.776 62.300 0.100 0.000 1.048 235 V CB -0.491 31.373 31.823 0.070 0.000 0.666 235 V HN 0.201 nan 8.190 nan 0.000 0.456 236 F N -0.180 119.781 119.950 0.018 0.000 2.216 236 F HA -0.084 4.443 4.527 -0.000 0.000 0.300 236 F C 2.078 177.891 175.800 0.021 0.000 1.085 236 F CA 1.322 59.335 58.000 0.021 0.000 1.326 236 F CB -0.538 38.477 39.000 0.025 0.000 1.027 236 F HN 0.096 nan 8.300 nan 0.000 0.497 237 I N -0.461 120.223 120.570 0.189 0.000 2.193 237 I HA -0.238 3.932 4.170 -0.000 0.000 0.240 237 I C 2.391 178.545 176.117 0.063 0.000 1.084 237 I CA 1.136 62.500 61.300 0.107 0.000 1.365 237 I CB -0.436 37.612 38.000 0.082 0.000 1.064 237 I HN -0.053 nan 8.210 nan 0.000 0.410 238 R N 0.861 121.391 120.500 0.050 0.000 2.127 238 R HA -0.106 4.234 4.340 -0.000 0.000 0.238 238 R C 1.962 178.266 176.300 0.007 0.000 1.134 238 R CA 1.505 57.619 56.100 0.024 0.000 0.975 238 R CB -0.339 29.972 30.300 0.018 0.000 0.865 238 R HN 0.366 nan 8.270 nan 0.000 0.447 239 A N 0.508 123.322 122.820 -0.010 0.000 2.308 239 A HA 0.159 4.479 4.320 -0.000 0.000 0.217 239 A C 0.223 177.795 177.584 -0.019 0.000 1.216 239 A CA -0.307 51.707 52.037 -0.038 0.000 0.864 239 A CB 0.366 19.304 19.000 -0.103 0.000 0.902 239 A HN 0.170 nan 8.150 nan 0.000 0.499 240 L N -1.505 119.729 121.223 0.018 0.000 3.965 240 L HA -0.315 4.025 4.340 -0.000 0.000 0.476 240 L C 1.794 178.688 176.870 0.040 0.000 1.201 240 L CA 0.782 55.651 54.840 0.048 0.000 0.710 240 L CB -2.899 39.195 42.059 0.058 0.000 1.509 240 L HN 0.553 nan 8.230 nan 0.000 0.815 241 A N 0.615 123.453 122.820 0.030 0.000 1.883 241 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 241 A C 2.314 179.922 177.584 0.040 0.000 1.186 241 A CA 2.385 54.414 52.037 -0.014 0.000 0.624 241 A CB -0.116 18.838 19.000 -0.076 0.000 0.822 241 A HN 0.790 nan 8.150 nan 0.000 0.444 242 A N -1.847 121.042 122.820 0.115 0.000 1.877 242 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 242 A C 2.191 179.790 177.584 0.026 0.000 1.186 242 A CA 1.719 53.831 52.037 0.124 0.000 0.620 242 A CB -0.822 18.302 19.000 0.207 0.000 0.822 242 A HN 0.707 nan 8.150 nan 0.000 0.443 243 Y N 0.620 120.802 120.300 -0.198 0.000 2.293 243 Y HA -0.137 4.413 4.550 -0.000 0.000 0.291 243 Y C 1.967 177.699 175.900 -0.280 0.000 1.137 243 Y CA 1.604 59.425 58.100 -0.464 0.000 1.202 243 Y CB -0.279 37.886 38.460 -0.492 0.000 0.990 243 Y HN 0.427 nan 8.280 nan 0.000 0.537 244 D N -0.126 120.175 120.400 -0.165 0.000 2.144 244 D HA -0.187 4.453 4.640 -0.000 0.000 0.199 244 D C 2.117 178.279 176.300 -0.230 0.000 0.984 244 D CA 1.330 55.218 54.000 -0.185 0.000 0.834 244 D CB -0.151 40.597 40.800 -0.086 0.000 0.955 244 D HN 0.295 nan 8.370 nan 0.000 0.465 245 I N 0.828 121.294 120.570 -0.173 0.000 2.163 245 I HA -0.258 3.912 4.170 -0.000 0.000 0.243 245 I C 2.455 178.445 176.117 -0.211 0.000 1.085 245 I CA 1.258 62.475 61.300 -0.138 0.000 1.347 245 I CB -1.432 36.533 38.000 -0.058 0.000 1.044 245 I HN 0.012 nan 8.210 nan 0.000 0.408 246 A N 0.852 123.486 122.820 -0.312 0.000 1.877 246 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 246 A C 2.573 179.817 177.584 -0.566 0.000 1.186 246 A CA 2.159 53.969 52.037 -0.379 0.000 0.620 246 A CB -0.823 17.925 19.000 -0.421 0.000 0.822 246 A HN 0.438 nan 8.150 nan 0.000 0.443 247 A N -0.457 121.886 122.820 -0.795 0.000 1.898 247 A HA 0.004 4.324 4.320 -0.000 0.000 0.216 247 A C 2.166 179.482 177.584 -0.447 0.000 1.181 247 A CA 1.419 52.977 52.037 -0.799 0.000 0.620 247 A CB -0.585 18.061 19.000 -0.590 0.000 0.819 247 A HN 0.463 nan 8.150 nan 0.000 0.442 248 L N -1.137 119.920 121.223 -0.275 0.000 2.083 248 L HA -0.217 4.123 4.340 -0.000 0.000 0.209 248 L C 2.876 179.670 176.870 -0.128 0.000 1.083 248 L CA 1.504 56.257 54.840 -0.144 0.000 0.752 248 L CB -0.415 41.578 42.059 -0.110 0.000 0.899 248 L HN 0.439 nan 8.230 nan 0.000 0.433 249 M N -1.023 118.481 119.600 -0.160 0.000 2.098 249 M HA -0.190 4.290 4.480 -0.000 0.000 0.262 249 M C 1.991 178.228 176.300 -0.105 0.000 1.072 249 M CA 1.571 56.810 55.300 -0.101 0.000 1.133 249 M CB -0.488 32.067 32.600 -0.074 0.000 1.344 249 M HN 0.173 nan 8.290 nan 0.000 0.414 250 D N -0.099 120.166 120.400 -0.226 0.000 2.084 250 D HA -0.163 4.477 4.640 -0.000 0.000 0.194 250 D C 1.716 178.000 176.300 -0.026 0.000 0.990 250 D CA 1.848 55.717 54.000 -0.220 0.000 0.826 250 D CB 0.040 40.528 40.800 -0.519 0.000 0.971 250 D HN 0.296 nan 8.370 nan 0.000 0.453 251 Y N -0.343 119.932 120.300 -0.043 0.000 2.389 251 Y HA 0.320 4.870 4.550 0.000 0.000 0.292 251 Y C 2.491 178.376 175.900 -0.025 0.000 1.117 251 Y CA 0.679 58.762 58.100 -0.028 0.000 1.195 251 Y CB -0.871 37.572 38.460 -0.029 0.000 1.076 251 Y HN 0.030 nan 8.280 nan 0.000 0.548 252 G N -0.988 107.868 108.800 0.093 0.000 2.777 252 G HA2 0.268 4.228 3.960 -0.000 0.000 0.211 252 G HA3 0.268 4.228 3.960 -0.000 0.000 0.211 252 G C 1.604 176.517 174.900 0.022 0.000 1.149 252 G CA 0.477 45.603 45.100 0.045 0.000 0.785 252 G HN 0.580 nan 8.290 nan 0.000 0.536 253 G N -0.305 108.506 108.800 0.017 0.000 2.168 253 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.263 253 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.263 253 G C 0.486 175.384 174.900 -0.002 0.000 0.977 253 G CA 0.338 45.445 45.100 0.013 0.000 0.659 253 G HN 0.471 nan 8.290 nan 0.000 0.533 254 L N 1.541 122.755 121.223 -0.016 0.000 2.461 254 L HA 0.372 4.712 4.340 -0.000 0.000 0.272 254 L C 1.671 178.527 176.870 -0.023 0.000 1.197 254 L CA 0.312 55.139 54.840 -0.023 0.000 0.836 254 L CB 0.718 42.757 42.059 -0.034 0.000 1.105 254 L HN 0.505 nan 8.230 nan 0.000 0.477 255 S N 1.743 117.429 115.700 -0.024 0.000 2.608 255 S HA 0.062 4.532 4.470 -0.000 0.000 0.261 255 S C 0.854 175.434 174.600 -0.035 0.000 1.314 255 S CA -0.683 57.501 58.200 -0.027 0.000 0.992 255 S CB 0.987 64.170 63.200 -0.029 0.000 0.935 255 S HN 0.555 nan 8.310 nan 0.000 0.564 256 L N 1.593 122.793 121.223 -0.038 0.000 2.012 256 L HA -0.004 4.336 4.340 -0.000 0.000 0.210 256 L C 2.638 179.481 176.870 -0.045 0.000 1.073 256 L CA 2.494 57.309 54.840 -0.041 0.000 0.748 256 L CB -1.643 40.389 42.059 -0.046 0.000 0.891 256 L HN 0.942 nan 8.230 nan 0.000 0.431 257 A N -0.828 121.964 122.820 -0.047 0.000 1.883 257 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 257 A C 2.175 179.734 177.584 -0.043 0.000 1.186 257 A CA 1.950 53.959 52.037 -0.047 0.000 0.624 257 A CB -0.703 18.270 19.000 -0.046 0.000 0.822 257 A HN 0.619 nan 8.150 nan 0.000 0.444 258 E N -0.380 119.797 120.200 -0.039 0.000 2.077 258 E HA -0.097 4.253 4.350 -0.000 0.000 0.193 258 E C 2.318 178.893 176.600 -0.042 0.000 0.989 258 E CA 0.990 57.367 56.400 -0.037 0.000 0.800 258 E CB -0.289 29.392 29.700 -0.032 0.000 0.746 258 E HN 0.624 nan 8.360 nan 0.000 0.452 259 A N 0.604 123.397 122.820 -0.045 0.000 1.898 259 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 259 A C 2.394 179.947 177.584 -0.051 0.000 1.181 259 A CA 1.138 53.143 52.037 -0.053 0.000 0.620 259 A CB -0.800 18.162 19.000 -0.062 0.000 0.819 259 A HN 0.364 nan 8.150 nan 0.000 0.442 260 C N -1.047 118.227 119.300 -0.044 0.000 2.429 260 C HA -0.048 4.412 4.460 -0.000 0.000 0.277 260 C C 2.707 177.672 174.990 -0.042 0.000 1.262 260 C CA 1.373 60.369 59.018 -0.036 0.000 1.733 260 C CB -0.946 26.776 27.740 -0.030 0.000 2.010 260 C HN 0.797 nan 8.230 nan 0.000 0.483 261 E N 1.286 121.458 120.200 -0.046 0.000 2.077 261 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 261 E C 2.253 178.823 176.600 -0.050 0.000 0.989 261 E CA 1.498 57.868 56.400 -0.049 0.000 0.800 261 E CB -0.226 29.446 29.700 -0.046 0.000 0.746 261 E HN 0.420 nan 8.360 nan 0.000 0.452 262 R N -0.075 120.395 120.500 -0.049 0.000 2.073 262 R HA -0.064 4.276 4.340 -0.000 0.000 0.234 262 R C 2.161 178.423 176.300 -0.062 0.000 1.134 262 R CA 1.885 57.955 56.100 -0.051 0.000 0.952 262 R CB -0.907 29.364 30.300 -0.049 0.000 0.850 262 R HN 0.200 nan 8.270 nan 0.000 0.433 263 V N -0.517 119.355 119.914 -0.070 0.000 2.283 263 V HA -0.156 3.964 4.120 -0.000 0.000 0.243 263 V C 2.266 178.295 176.094 -0.110 0.000 1.039 263 V CA 1.779 64.022 62.300 -0.095 0.000 1.016 263 V CB -0.316 31.450 31.823 -0.095 0.000 0.650 263 V HN 0.189 nan 8.190 nan 0.000 0.449 264 V N -0.833 119.034 119.914 -0.078 0.000 2.535 264 V HA -0.102 4.018 4.120 -0.000 0.000 0.246 264 V C 2.158 178.221 176.094 -0.053 0.000 1.045 264 V CA 1.361 63.625 62.300 -0.060 0.000 1.058 264 V CB -0.353 31.468 31.823 -0.004 0.000 0.689 264 V HN 0.401 nan 8.190 nan 0.000 0.461 265 M N -1.017 118.550 119.600 -0.055 0.000 2.492 265 M HA 0.171 4.651 4.480 -0.000 0.000 0.255 265 M C 1.585 177.856 176.300 -0.047 0.000 1.139 265 M CA 0.877 56.146 55.300 -0.052 0.000 1.096 265 M CB -0.262 32.303 32.600 -0.057 0.000 1.360 265 M HN 0.438 nan 8.290 nan 0.000 0.480 266 E N -0.003 120.165 120.200 -0.053 0.000 2.538 266 E HA 0.078 4.428 4.350 -0.000 0.000 0.188 266 E C 1.763 178.331 176.600 -0.054 0.000 1.014 266 E CA 0.005 56.377 56.400 -0.047 0.000 1.140 266 E CB 0.556 30.230 29.700 -0.043 0.000 1.262 266 E HN 0.261 nan 8.360 nan 0.000 0.488 267 K N 0.822 121.181 120.400 -0.068 0.000 2.025 267 K HA -0.094 4.226 4.320 -0.000 0.000 0.207 267 K C 2.071 178.614 176.600 -0.096 0.000 1.049 267 K CA 0.935 57.176 56.287 -0.076 0.000 0.933 267 K CB -0.036 32.414 32.500 -0.083 0.000 0.714 267 K HN -0.049 nan 8.250 nan 0.000 0.438 268 L N 0.796 121.937 121.223 -0.136 0.000 1.994 268 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 268 L C -0.976 175.842 176.870 -0.087 0.000 1.071 268 L CA 1.745 56.481 54.840 -0.173 0.000 0.745 268 L CB -1.469 40.414 42.059 -0.293 0.000 0.892 268 L HN 0.055 nan 8.230 nan 0.000 0.431 269 P HA -0.121 nan 4.420 nan 0.000 0.218 269 P C 1.511 178.798 177.300 -0.022 0.000 1.149 269 P CA 1.690 64.775 63.100 -0.024 0.000 0.817 269 P CB -0.068 31.620 31.700 -0.020 0.000 0.785 270 A N -0.735 122.066 122.820 -0.032 0.000 2.019 270 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 270 A C 1.977 179.549 177.584 -0.021 0.000 1.164 270 A CA 1.317 53.340 52.037 -0.025 0.000 0.644 270 A CB -1.498 17.484 19.000 -0.029 0.000 0.805 270 A HN 0.183 nan 8.150 nan 0.000 0.449 271 L N -1.532 119.675 121.223 -0.027 0.000 2.607 271 L HA 0.264 4.604 4.340 -0.000 0.000 0.228 271 L C 1.476 178.344 176.870 -0.003 0.000 1.123 271 L CA 0.486 55.316 54.840 -0.018 0.000 0.890 271 L CB 0.139 42.181 42.059 -0.028 0.000 1.103 271 L HN 0.554 nan 8.230 nan 0.000 0.468 272 G N -0.049 108.751 108.800 0.000 0.000 2.132 272 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.234 272 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.234 272 G C 0.432 175.353 174.900 0.035 0.000 0.989 272 G CA -0.164 44.946 45.100 0.016 0.000 0.676 272 G HN 0.491 nan 8.290 nan 0.000 0.522 273 G N -0.374 108.445 108.800 0.030 0.000 2.425 273 G HA2 0.810 4.770 3.960 -0.000 0.000 0.302 273 G HA3 0.810 4.770 3.960 -0.000 0.000 0.302 273 G C 0.073 175.033 174.900 0.101 0.000 1.159 273 G CA 0.582 45.730 45.100 0.079 0.000 0.865 273 G HN 1.631 nan 8.290 nan 0.000 0.515 274 S N -0.508 115.304 115.700 0.187 0.000 2.546 274 S HA 0.949 5.419 4.470 -0.000 0.000 0.274 274 S C 0.020 174.790 174.600 0.284 0.000 1.121 274 S CA 0.050 58.358 58.200 0.180 0.000 0.887 274 S CB 2.018 65.287 63.200 0.116 0.000 1.094 274 S HN 2.280 nan 8.310 nan 0.000 0.474 275 G N 0.231 109.197 108.800 0.277 0.000 2.334 275 G HA2 0.571 4.531 3.960 -0.000 0.000 0.249 275 G HA3 0.571 4.531 3.960 -0.000 0.000 0.249 275 G C -0.331 174.775 174.900 0.342 0.000 1.327 275 G CA 0.144 45.409 45.100 0.275 0.000 0.979 275 G HN 1.918 nan 8.290 nan 0.000 0.471 276 G N -1.605 107.399 108.800 0.339 0.000 2.561 276 G HA2 0.914 4.874 3.960 -0.000 0.000 0.310 276 G HA3 0.914 4.874 3.960 -0.000 0.000 0.310 276 G C -1.527 173.538 174.900 0.274 0.000 1.292 276 G CA 0.607 45.900 45.100 0.321 0.000 0.811 276 G HN 2.116 nan 8.290 nan 0.000 0.482 277 L N -1.920 119.428 121.223 0.209 0.000 2.720 277 L HA 0.878 5.218 4.340 -0.000 0.000 0.261 277 L C -0.806 176.127 176.870 0.105 0.000 1.046 277 L CA -1.218 53.714 54.840 0.153 0.000 0.886 277 L CB 1.558 43.730 42.059 0.189 0.000 1.493 277 L HN 0.959 nan 8.230 nan 0.000 0.407 278 I N -1.093 119.521 120.570 0.072 0.000 2.646 278 I HA 1.061 5.231 4.170 -0.000 0.000 0.299 278 I C -0.460 175.677 176.117 0.033 0.000 1.036 278 I CA -0.857 60.468 61.300 0.042 0.000 1.074 278 I CB 1.931 39.952 38.000 0.035 0.000 1.258 278 I HN 1.022 nan 8.210 nan 0.000 0.430 279 A N 6.105 128.925 122.820 0.001 0.000 2.547 279 A HA 0.854 5.174 4.320 -0.000 0.000 0.297 279 A C -1.270 176.294 177.584 -0.032 0.000 1.056 279 A CA -0.496 51.542 52.037 0.001 0.000 0.688 279 A CB 1.564 20.569 19.000 0.008 0.000 1.282 279 A HN 0.740 nan 8.150 nan 0.000 0.400 280 I N 2.294 122.856 120.570 -0.013 0.000 2.533 280 I HA 0.359 4.529 4.170 -0.000 0.000 0.290 280 I C -0.940 175.182 176.117 0.008 0.000 1.056 280 I CA -0.639 60.649 61.300 -0.021 0.000 1.057 280 I CB 2.356 40.347 38.000 -0.015 0.000 1.240 280 I HN 0.885 nan 8.210 nan 0.000 0.423 281 D N 2.723 123.121 120.400 -0.003 0.000 2.437 281 D HA 0.131 4.771 4.640 -0.000 0.000 0.259 281 D C 0.845 177.158 176.300 0.022 0.000 1.118 281 D CA -0.370 53.643 54.000 0.023 0.000 1.017 281 D CB 0.496 41.289 40.800 -0.010 0.000 1.120 281 D HN 0.691 nan 8.370 nan 0.000 0.541 282 H N -2.065 117.009 119.070 0.007 0.000 2.545 282 H HA 0.095 4.651 4.556 -0.000 0.000 0.282 282 H C 0.579 175.918 175.328 0.018 0.000 1.020 282 H CA 0.907 56.963 56.048 0.012 0.000 1.243 282 H CB 0.086 29.853 29.762 0.009 0.000 1.377 282 H HN 0.303 nan 8.280 nan 0.000 0.581 283 E N 0.376 120.315 120.200 -0.436 0.000 2.479 283 E HA 0.118 4.468 4.350 -0.000 0.000 0.193 283 E C 1.279 177.826 176.600 -0.089 0.000 1.049 283 E CA 0.529 56.763 56.400 -0.276 0.000 0.870 283 E CB 0.682 30.182 29.700 -0.333 0.000 0.944 283 E HN 0.794 nan 8.360 nan 0.000 0.492 284 G N 2.001 110.781 108.800 -0.033 0.000 2.141 284 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.231 284 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.231 284 G C 0.135 175.099 174.900 0.106 0.000 0.984 284 G CA -0.233 44.911 45.100 0.073 0.000 0.660 284 G HN 0.146 nan 8.290 nan 0.000 0.525 285 N N -0.201 118.505 118.700 0.009 0.000 2.525 285 N HA 0.441 5.181 4.740 -0.000 0.000 0.271 285 N C -0.266 175.205 175.510 -0.066 0.000 1.194 285 N CA 0.318 53.362 53.050 -0.010 0.000 0.964 285 N CB 2.380 40.836 38.487 -0.052 0.000 1.126 285 N HN 0.359 nan 8.380 nan 0.000 0.452 286 V N 0.232 120.052 119.914 -0.157 0.000 2.735 286 V HA 0.818 4.938 4.120 -0.000 0.000 0.310 286 V C -1.207 174.706 176.094 -0.302 0.000 1.061 286 V CA -0.523 61.613 62.300 -0.272 0.000 0.913 286 V CB 1.599 33.137 31.823 -0.475 0.000 1.005 286 V HN 0.811 nan 8.190 nan 0.000 0.428 287 A N 5.692 128.380 122.820 -0.220 0.000 2.486 287 A HA 0.880 5.200 4.320 -0.000 0.000 0.300 287 A C -1.584 175.939 177.584 -0.101 0.000 1.048 287 A CA -0.459 51.479 52.037 -0.165 0.000 0.696 287 A CB 1.823 20.765 19.000 -0.095 0.000 1.278 287 A HN 0.926 nan 8.150 nan 0.000 0.405 288 L N 2.975 124.168 121.223 -0.050 0.000 2.678 288 L HA 0.325 4.665 4.340 -0.000 0.000 0.250 288 L C -2.344 174.636 176.870 0.184 0.000 1.455 288 L CA -0.846 54.033 54.840 0.065 0.000 0.823 288 L CB 1.100 43.211 42.059 0.087 0.000 1.107 288 L HN 0.462 nan 8.230 nan 0.000 0.514 289 P HA 0.358 nan 4.420 nan 0.000 0.275 289 P C -0.866 176.589 177.300 0.258 0.000 1.228 289 P CA -0.037 63.122 63.100 0.098 0.000 0.786 289 P CB 1.011 32.729 31.700 0.030 0.000 0.927 290 F N -0.026 119.938 119.950 0.023 0.000 2.665 290 F HA 0.455 4.982 4.527 -0.000 0.000 0.308 290 F C -0.016 175.802 175.800 0.030 0.000 1.112 290 F CA -1.227 56.795 58.000 0.037 0.000 0.972 290 F CB 0.452 39.465 39.000 0.023 0.000 1.295 290 F HN 0.178 nan 8.300 nan 0.000 0.440 291 N N -0.968 117.810 118.700 0.130 0.000 2.203 291 N HA 0.164 4.904 4.740 -0.000 0.000 0.207 291 N C -0.117 175.458 175.510 0.109 0.000 1.130 291 N CA 0.310 53.381 53.050 0.035 0.000 0.861 291 N CB 0.037 38.543 38.487 0.032 0.000 1.005 291 N HN 0.788 nan 8.380 nan 0.000 0.507 292 T N -3.230 111.481 114.554 0.261 0.000 2.884 292 T HA 0.230 4.580 4.350 -0.000 0.000 0.277 292 T C 0.893 175.767 174.700 0.291 0.000 0.976 292 T CA -0.743 61.496 62.100 0.233 0.000 0.956 292 T CB 1.713 70.692 68.868 0.184 0.000 1.113 292 T HN 0.124 nan 8.240 nan 0.000 0.554 293 E N 0.140 120.454 120.200 0.190 0.000 2.153 293 E HA 0.090 4.440 4.350 -0.000 0.000 0.194 293 E C 0.797 177.566 176.600 0.281 0.000 0.988 293 E CA 0.736 57.262 56.400 0.209 0.000 0.811 293 E CB -0.403 29.385 29.700 0.146 0.000 0.746 293 E HN 0.845 nan 8.360 nan 0.000 0.466 294 G N 0.042 108.899 108.800 0.095 0.000 2.692 294 G HA2 0.532 4.492 3.960 -0.000 0.000 0.291 294 G HA3 0.532 4.492 3.960 -0.000 0.000 0.291 294 G C -1.574 172.932 174.900 -0.657 0.000 1.423 294 G CA -0.706 44.239 45.100 -0.258 0.000 0.843 294 G HN 0.109 nan 8.290 nan 0.000 0.486 295 M N 1.013 119.979 119.600 -1.056 0.000 2.234 295 M HA 0.428 4.908 4.480 -0.000 0.000 0.267 295 M C -1.726 174.194 176.300 -0.632 0.000 1.022 295 M CA -0.756 54.024 55.300 -0.867 0.000 0.993 295 M CB 1.485 33.495 32.600 -0.983 0.000 1.836 295 M HN 0.501 nan 8.290 nan 0.000 0.479 296 Y N 5.096 125.214 120.300 -0.303 0.000 2.569 296 Y HA 0.344 4.894 4.550 -0.000 0.000 0.332 296 Y C 0.611 176.414 175.900 -0.162 0.000 1.120 296 Y CA 0.467 58.437 58.100 -0.216 0.000 1.416 296 Y CB 0.193 38.557 38.460 -0.160 0.000 1.210 296 Y HN 0.548 nan 8.280 nan 0.000 0.528 297 R N 1.424 121.942 120.500 0.030 0.000 2.716 297 R HA 0.976 5.316 4.340 -0.000 0.000 0.271 297 R C -2.038 174.302 176.300 0.068 0.000 1.028 297 R CA -1.194 54.928 56.100 0.037 0.000 0.883 297 R CB 1.575 31.886 30.300 0.017 0.000 1.250 297 R HN 0.603 nan 8.270 nan 0.000 0.465 298 A N 1.167 124.048 122.820 0.101 0.000 2.608 298 A HA 0.752 5.072 4.320 -0.000 0.000 0.292 298 A C -2.053 175.642 177.584 0.186 0.000 1.066 298 A CA -0.608 51.479 52.037 0.084 0.000 0.676 298 A CB 1.598 20.595 19.000 -0.005 0.000 1.277 298 A HN 0.854 nan 8.150 nan 0.000 0.413 299 W N 0.182 121.454 121.300 -0.047 0.000 3.066 299 W HA 0.762 5.422 4.660 0.000 0.000 0.330 299 W C -0.518 175.942 176.519 -0.098 0.000 1.253 299 W CA -0.809 56.483 57.345 -0.089 0.000 1.187 299 W CB 1.105 30.493 29.460 -0.120 0.000 1.434 299 W HN 1.775 nan 8.180 nan 0.000 0.572 300 G N 1.156 109.957 108.800 0.000 0.000 2.752 300 G HA2 0.495 4.455 3.960 -0.000 0.000 0.298 300 G HA3 0.495 4.455 3.960 -0.000 0.000 0.298 300 G C -2.583 172.316 174.900 -0.003 0.000 1.434 300 G CA -0.826 44.175 45.100 -0.166 0.000 1.004 300 G HN 0.401 nan 8.290 nan 0.000 0.560 301 Y N 1.143 121.537 120.300 0.157 0.000 2.326 301 Y HA 0.497 5.047 4.550 -0.000 0.000 0.333 301 Y C 1.236 177.174 175.900 0.064 0.000 1.240 301 Y CA 0.606 58.795 58.100 0.148 0.000 1.365 301 Y CB 1.352 39.911 38.460 0.165 0.000 1.289 301 Y HN 0.783 nan 8.280 nan 0.000 0.548 302 A N 1.602 124.561 122.820 0.232 0.000 2.520 302 A HA 0.399 4.719 4.320 -0.000 0.000 0.245 302 A C 1.373 179.021 177.584 0.107 0.000 1.072 302 A CA 0.643 52.756 52.037 0.126 0.000 0.761 302 A CB -1.057 18.004 19.000 0.101 0.000 1.004 302 A HN 1.492 nan 8.150 nan 0.000 0.499 303 G N 1.526 110.364 108.800 0.065 0.000 2.205 303 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.261 303 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.261 303 G C 0.137 175.061 174.900 0.040 0.000 0.980 303 G CA 0.591 45.718 45.100 0.044 0.000 0.632 303 G HN 0.935 nan 8.290 nan 0.000 0.533 304 D N -0.168 120.267 120.400 0.059 0.000 2.442 304 D HA 0.655 5.295 4.640 -0.000 0.000 0.254 304 D C 0.335 176.627 176.300 -0.013 0.000 1.069 304 D CA 0.098 54.122 54.000 0.040 0.000 1.017 304 D CB 1.179 42.040 40.800 0.102 0.000 1.172 304 D HN -0.022 nan 8.370 nan 0.000 0.561 305 T N 2.160 116.687 114.554 -0.046 0.000 2.856 305 T HA 0.448 4.798 4.350 -0.000 0.000 0.292 305 T C -2.016 172.574 174.700 -0.185 0.000 0.980 305 T CA -0.900 61.147 62.100 -0.089 0.000 1.091 305 T CB 1.293 70.117 68.868 -0.074 0.000 0.936 305 T HN 0.259 nan 8.240 nan 0.000 0.503 306 P HA 0.426 nan 4.420 nan 0.000 0.276 306 P C -0.746 176.312 177.300 -0.404 0.000 1.252 306 P CA -0.533 62.359 63.100 -0.346 0.000 0.802 306 P CB 0.599 32.164 31.700 -0.223 0.000 1.035 307 T N 0.507 114.679 114.554 -0.638 0.000 2.856 307 T HA 0.602 4.952 4.350 -0.000 0.000 0.283 307 T C -0.224 174.301 174.700 -0.291 0.000 1.008 307 T CA -0.406 61.407 62.100 -0.479 0.000 0.997 307 T CB 1.176 69.654 68.868 -0.649 0.000 0.992 307 T HN 0.580 nan 8.240 nan 0.000 0.454 308 T N -0.444 114.040 114.554 -0.117 0.000 2.930 308 T HA 0.910 5.260 4.350 -0.000 0.000 0.290 308 T C -0.137 174.580 174.700 0.027 0.000 1.052 308 T CA -0.951 61.130 62.100 -0.032 0.000 1.017 308 T CB 2.093 70.942 68.868 -0.032 0.000 1.137 308 T HN 0.858 nan 8.240 nan 0.000 0.511 309 G N -0.503 108.321 108.800 0.040 0.000 2.698 309 G HA2 0.621 4.581 3.960 -0.000 0.000 0.293 309 G HA3 0.621 4.581 3.960 -0.000 0.000 0.293 309 G C -0.402 174.468 174.900 -0.050 0.000 1.437 309 G CA -0.861 44.262 45.100 0.039 0.000 0.852 309 G HN 0.755 nan 8.290 nan 0.000 0.499 310 I N -0.915 119.570 120.570 -0.142 0.000 3.746 310 I HA 0.251 4.421 4.170 -0.000 0.000 0.262 310 I C 0.121 175.899 176.117 -0.565 0.000 1.153 310 I CA -0.130 60.900 61.300 -0.449 0.000 1.395 310 I CB 0.274 37.900 38.000 -0.625 0.000 1.589 310 I HN 0.392 nan 8.210 nan 0.000 0.441 311 Y N 1.359 121.657 120.300 -0.003 0.000 2.534 311 Y HA 0.456 5.006 4.550 -0.000 0.000 0.338 311 Y C 0.742 176.797 175.900 0.258 0.000 1.279 311 Y CA -0.899 57.249 58.100 0.081 0.000 1.436 311 Y CB 0.166 38.664 38.460 0.063 0.000 1.573 311 Y HN -0.188 nan 8.280 nan 0.000 0.567 312 R N 0.644 121.420 120.500 0.459 0.000 2.649 312 R HA 0.377 4.717 4.340 -0.000 0.000 0.270 312 R C -0.634 175.782 176.300 0.194 0.000 1.105 312 R CA -0.352 55.933 56.100 0.308 0.000 1.193 312 R CB 0.722 31.101 30.300 0.131 0.000 1.120 312 R HN 0.771 nan 8.270 nan 0.000 0.561 313 E N 0.000 120.265 120.200 0.109 0.000 2.725 313 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 313 E CA 0.000 56.447 56.400 0.079 0.000 0.976 313 E CB 0.000 29.751 29.700 0.085 0.000 0.812 313 E HN 0.000 nan 8.360 nan 0.000 0.440