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 2zal_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 62.079 62.100 -0.035 0.000 1.349 179 T CB 0.000 68.830 68.868 -0.064 0.000 0.612 180 V N -0.715 119.182 119.914 -0.028 0.000 3.040 180 V HA 1.132 5.252 4.120 0.000 0.000 0.312 180 V C -0.166 175.915 176.094 -0.021 0.000 1.115 180 V CA -0.335 61.951 62.300 -0.022 0.000 0.998 180 V CB 1.777 33.584 31.823 -0.026 0.000 1.042 180 V HN 1.485 nan 8.190 nan 0.000 0.433 181 G N 0.322 109.114 108.800 -0.014 0.000 2.601 181 G HA2 0.938 4.899 3.960 0.000 0.000 0.291 181 G HA3 0.938 4.899 3.960 0.000 0.000 0.291 181 G C -1.216 173.683 174.900 -0.002 0.000 1.456 181 G CA -0.234 44.861 45.100 -0.009 0.000 0.804 181 G HN 1.914 nan 8.290 nan 0.000 0.499 182 A N -0.750 122.071 122.820 0.001 0.000 2.549 182 A HA 0.947 5.267 4.320 0.000 0.000 0.297 182 A C -0.636 176.950 177.584 0.003 0.000 1.061 182 A CA -0.186 51.853 52.037 0.003 0.000 0.690 182 A CB 1.784 20.783 19.000 -0.002 0.000 1.287 182 A HN 2.273 nan 8.150 nan 0.000 0.402 183 V N -1.694 118.222 119.914 0.004 0.000 2.876 183 V HA 1.033 5.153 4.120 0.000 0.000 0.312 183 V C -0.198 175.891 176.094 -0.008 0.000 1.085 183 V CA -0.283 62.016 62.300 -0.001 0.000 0.945 183 V CB 1.124 32.948 31.823 0.003 0.000 1.017 183 V HN 2.385 nan 8.190 nan 0.000 0.428 184 A N 3.379 126.192 122.820 -0.010 0.000 2.594 184 A HA 0.893 5.213 4.320 0.000 0.000 0.295 184 A C -1.707 175.873 177.584 -0.007 0.000 1.071 184 A CA -0.625 51.405 52.037 -0.013 0.000 0.685 184 A CB 1.940 20.935 19.000 -0.009 0.000 1.285 184 A HN 1.768 nan 8.150 nan 0.000 0.405 185 L N 2.018 123.239 121.223 -0.003 0.000 2.333 185 L HA 0.692 5.032 4.340 0.000 0.000 0.280 185 L C -0.501 176.382 176.870 0.022 0.000 1.004 185 L CA -0.281 54.567 54.840 0.015 0.000 0.820 185 L CB 1.410 43.485 42.059 0.026 0.000 1.247 185 L HN 0.870 nan 8.230 nan 0.000 0.416 186 D N 3.151 123.565 120.400 0.023 0.000 2.478 186 D HA 0.211 4.851 4.640 0.000 0.000 0.263 186 D C 0.938 177.259 176.300 0.034 0.000 1.153 186 D CA -0.421 53.594 54.000 0.024 0.000 1.038 186 D CB 0.623 41.433 40.800 0.016 0.000 1.120 186 D HN 0.507 nan 8.370 nan 0.000 0.564 187 L N -0.640 120.602 121.223 0.032 0.000 2.275 187 L HA -0.061 4.279 4.340 0.000 0.000 0.215 187 L C 1.014 177.902 176.870 0.030 0.000 1.119 187 L CA 0.988 55.849 54.840 0.034 0.000 0.790 187 L CB -0.349 41.727 42.059 0.030 0.000 0.919 187 L HN 0.380 nan 8.230 nan 0.000 0.443 188 D N 0.109 120.523 120.400 0.025 0.000 2.349 188 D HA 0.034 4.674 4.640 0.000 0.000 0.224 188 D C 1.639 177.955 176.300 0.026 0.000 1.029 188 D CA 1.033 55.046 54.000 0.022 0.000 0.879 188 D CB 0.428 41.237 40.800 0.015 0.000 0.906 188 D HN 0.371 nan 8.370 nan 0.000 0.528 189 G N 0.862 109.682 108.800 0.033 0.000 2.141 189 G HA2 -0.242 3.719 3.960 0.000 0.000 0.242 189 G HA3 -0.242 3.719 3.960 0.000 0.000 0.242 189 G C 0.106 175.028 174.900 0.037 0.000 0.982 189 G CA -0.424 44.701 45.100 0.043 0.000 0.662 189 G HN 0.199 nan 8.290 nan 0.000 0.527 190 N N 0.123 118.837 118.700 0.024 0.000 2.498 190 N HA 0.606 5.347 4.740 0.000 0.000 0.287 190 N C 0.252 175.768 175.510 0.011 0.000 1.097 190 N CA -0.164 52.894 53.050 0.013 0.000 0.973 190 N CB 1.501 39.989 38.487 0.003 0.000 1.153 190 N HN 0.279 nan 8.380 nan 0.000 0.472 191 L N 1.226 122.450 121.223 0.002 0.000 2.334 191 L HA 0.761 5.102 4.340 0.000 0.000 0.275 191 L C 0.228 177.081 176.870 -0.028 0.000 1.036 191 L CA -0.609 54.227 54.840 -0.007 0.000 0.807 191 L CB 1.442 43.499 42.059 -0.003 0.000 1.231 191 L HN 0.520 nan 8.230 nan 0.000 0.438 192 A N 2.006 124.810 122.820 -0.027 0.000 2.606 192 A HA 0.953 5.273 4.320 0.000 0.000 0.293 192 A C -1.506 176.062 177.584 -0.027 0.000 1.082 192 A CA -0.296 51.719 52.037 -0.036 0.000 0.685 192 A CB 1.913 20.897 19.000 -0.026 0.000 1.284 192 A HN 0.774 nan 8.150 nan 0.000 0.408 193 A N -0.329 122.474 122.820 -0.029 0.000 2.539 193 A HA 1.045 5.366 4.320 0.000 0.000 0.296 193 A C -0.482 177.099 177.584 -0.007 0.000 1.073 193 A CA -0.043 51.988 52.037 -0.010 0.000 0.700 193 A CB 1.487 20.489 19.000 0.003 0.000 1.296 193 A HN 2.672 nan 8.150 nan 0.000 0.405 194 A N 0.305 123.125 122.820 0.000 0.000 2.574 194 A HA 0.888 5.209 4.320 0.000 0.000 0.297 194 A C -0.659 176.925 177.584 0.000 0.000 1.062 194 A CA -0.349 51.688 52.037 -0.000 0.000 0.686 194 A CB 1.482 20.479 19.000 -0.006 0.000 1.285 194 A HN 1.226 nan 8.150 nan 0.000 0.403 195 T N 0.749 115.302 114.554 -0.001 0.000 2.933 195 T HA 0.748 5.098 4.350 0.000 0.000 0.305 195 T C -0.702 173.991 174.700 -0.012 0.000 1.092 195 T CA -0.472 61.623 62.100 -0.008 0.000 1.008 195 T CB 1.692 70.556 68.868 -0.007 0.000 1.102 195 T HN 1.061 nan 8.240 nan 0.000 0.469 196 S N 0.940 116.629 115.700 -0.018 0.000 2.546 196 S HA 0.860 5.330 4.470 0.000 0.000 0.274 196 S C -1.157 173.429 174.600 -0.023 0.000 1.121 196 S CA -0.424 57.766 58.200 -0.018 0.000 0.887 196 S CB 2.031 65.221 63.200 -0.017 0.000 1.094 196 S HN 0.881 nan 8.310 nan 0.000 0.474 197 T N 1.357 115.898 114.554 -0.022 0.000 2.802 197 T HA 0.577 4.927 4.350 0.000 0.000 0.311 197 T C 0.663 175.352 174.700 -0.018 0.000 1.405 197 T CA 0.179 62.265 62.100 -0.024 0.000 1.016 197 T CB 1.059 69.908 68.868 -0.031 0.000 1.352 197 T HN 0.784 nan 8.240 nan 0.000 0.498 198 G N 0.088 108.878 108.800 -0.017 0.000 3.088 198 G HA2 0.518 4.478 3.960 0.000 0.000 0.217 198 G HA3 0.518 4.478 3.960 0.000 0.000 0.217 198 G C 0.979 175.872 174.900 -0.011 0.000 1.159 198 G CA 0.578 45.671 45.100 -0.013 0.000 0.760 198 G HN 1.545 nan 8.290 nan 0.000 0.550 199 G N 0.100 108.891 108.800 -0.015 0.000 2.475 199 G HA2 -0.175 3.785 3.960 0.000 0.000 0.223 199 G HA3 -0.175 3.785 3.960 0.000 0.000 0.223 199 G C -0.215 174.679 174.900 -0.011 0.000 1.201 199 G CA -0.199 44.893 45.100 -0.013 0.000 0.962 199 G HN 0.363 nan 8.290 nan 0.000 0.586 200 M N 1.004 120.601 119.600 -0.005 0.000 2.294 200 M HA 0.441 4.921 4.480 0.000 0.000 0.335 200 M C 0.438 176.740 176.300 0.003 0.000 1.079 200 M CA -0.534 54.766 55.300 -0.000 0.000 0.982 200 M CB 2.011 34.613 32.600 0.004 0.000 1.651 200 M HN 0.575 nan 8.290 nan 0.000 0.437 201 T N 2.641 117.198 114.554 0.005 0.000 2.923 201 T HA -0.070 4.281 4.350 0.000 0.000 0.304 201 T C 0.976 175.681 174.700 0.008 0.000 1.044 201 T CA 0.929 63.032 62.100 0.006 0.000 1.141 201 T CB -0.151 68.723 68.868 0.009 0.000 1.023 201 T HN 0.954 nan 8.240 nan 0.000 0.533 202 N N 0.282 118.986 118.700 0.006 0.000 2.753 202 N HA -0.206 4.535 4.740 0.000 0.000 0.251 202 N C 0.135 175.649 175.510 0.007 0.000 1.097 202 N CA 0.697 53.751 53.050 0.007 0.000 0.786 202 N CB -0.593 37.899 38.487 0.008 0.000 1.137 202 N HN 0.786 nan 8.380 nan 0.000 0.566 203 K N 0.381 120.785 120.400 0.006 0.000 2.380 203 K HA 0.165 4.485 4.320 0.000 0.000 0.267 203 K C 0.344 176.947 176.600 0.006 0.000 0.990 203 K CA -0.396 55.895 56.287 0.007 0.000 0.946 203 K CB 0.658 33.162 32.500 0.006 0.000 0.937 203 K HN -0.027 nan 8.250 nan 0.000 0.491 204 L N 2.985 124.212 121.223 0.007 0.000 2.499 204 L HA 0.120 4.460 4.340 0.000 0.000 0.273 204 L C -2.123 174.750 176.870 0.005 0.000 1.195 204 L CA -1.759 53.085 54.840 0.006 0.000 0.882 204 L CB -0.260 41.803 42.059 0.007 0.000 1.133 204 L HN 0.655 nan 8.230 nan 0.000 0.483 205 P HA 0.217 nan 4.420 nan 0.000 0.262 205 P C 0.601 177.903 177.300 0.004 0.000 1.182 205 P CA 0.932 64.034 63.100 0.003 0.000 0.761 205 P CB 0.569 32.270 31.700 0.003 0.000 0.795 206 G N 1.876 110.678 108.800 0.003 0.000 2.213 206 G HA2 -0.210 3.750 3.960 0.000 0.000 0.226 206 G HA3 -0.210 3.750 3.960 0.000 0.000 0.226 206 G C 0.416 175.319 174.900 0.005 0.000 0.992 206 G CA -0.510 44.593 45.100 0.004 0.000 0.632 206 G HN 0.697 nan 8.290 nan 0.000 0.511 207 R N 0.983 121.486 120.500 0.006 0.000 2.537 207 R HA 0.449 4.790 4.340 0.000 0.000 0.280 207 R C -0.645 175.659 176.300 0.007 0.000 1.058 207 R CA 0.345 56.449 56.100 0.007 0.000 1.057 207 R CB 0.680 30.985 30.300 0.008 0.000 0.973 207 R HN 0.280 nan 8.270 nan 0.000 0.438 208 V N 4.395 124.314 119.914 0.009 0.000 2.487 208 V HA 0.458 4.579 4.120 0.000 0.000 0.298 208 V C 0.914 177.015 176.094 0.012 0.000 1.028 208 V CA -0.566 61.739 62.300 0.008 0.000 0.860 208 V CB 1.666 33.494 31.823 0.009 0.000 0.991 208 V HN 0.965 nan 8.190 nan 0.000 0.427 209 G N 2.195 111.000 108.800 0.008 0.000 2.543 209 G HA2 0.292 4.252 3.960 0.000 0.000 0.267 209 G HA3 0.292 4.252 3.960 0.000 0.000 0.267 209 G C 0.671 175.580 174.900 0.015 0.000 1.406 209 G CA 0.376 45.482 45.100 0.011 0.000 1.048 209 G HN 0.714 nan 8.290 nan 0.000 0.548 210 D N -0.833 119.575 120.400 0.013 0.000 2.224 210 D HA -0.088 4.553 4.640 0.000 0.000 0.205 210 D C 2.166 178.472 176.300 0.009 0.000 0.965 210 D CA 1.181 55.199 54.000 0.030 0.000 0.852 210 D CB -0.484 40.350 40.800 0.057 0.000 0.947 210 D HN 0.206 nan 8.370 nan 0.000 0.494 211 S N 1.560 117.247 115.700 -0.022 0.000 2.365 211 S HA -0.102 4.369 4.470 0.000 0.000 0.225 211 S C -0.750 173.851 174.600 0.002 0.000 1.039 211 S CA 1.635 59.822 58.200 -0.023 0.000 1.033 211 S CB -1.100 62.079 63.200 -0.036 0.000 0.887 211 S HN 0.454 nan 8.310 nan 0.000 0.447 212 P HA 0.242 nan 4.420 nan 0.000 0.255 212 P C -0.385 176.930 177.300 0.025 0.000 1.248 212 P CA 0.286 63.395 63.100 0.013 0.000 0.807 212 P CB -0.084 31.621 31.700 0.008 0.000 1.150 213 L N 0.577 121.820 121.223 0.034 0.000 2.265 213 L HA 0.302 4.642 4.340 0.000 0.000 0.289 213 L C 0.388 177.296 176.870 0.064 0.000 1.033 213 L CA -1.129 53.736 54.840 0.042 0.000 0.814 213 L CB 1.925 44.007 42.059 0.039 0.000 1.203 213 L HN -0.324 nan 8.230 nan 0.000 0.423 214 V N 3.443 123.398 119.914 0.069 0.000 2.599 214 V HA 0.140 4.260 4.120 0.000 0.000 0.300 214 V C 1.340 177.505 176.094 0.118 0.000 1.034 214 V CA 1.562 63.934 62.300 0.120 0.000 1.115 214 V CB 0.672 32.562 31.823 0.112 0.000 0.934 214 V HN 1.148 nan 8.190 nan 0.000 0.485 215 G N 3.590 112.508 108.800 0.196 0.000 2.284 215 G HA2 -0.259 3.701 3.960 0.000 0.000 0.247 215 G HA3 -0.259 3.701 3.960 0.000 0.000 0.247 215 G C 0.843 175.803 174.900 0.099 0.000 1.012 215 G CA 0.725 45.879 45.100 0.089 0.000 0.618 215 G HN 1.254 nan 8.290 nan 0.000 0.521 216 A N -0.129 122.757 122.820 0.110 0.000 1.941 216 A HA 0.634 4.954 4.320 0.000 0.000 0.214 216 A C 2.452 180.138 177.584 0.170 0.000 1.368 216 A CA 1.680 53.798 52.037 0.135 0.000 0.651 216 A CB -0.624 18.441 19.000 0.108 0.000 1.064 216 A HN 1.501 nan 8.150 nan 0.000 0.492 217 G N -2.143 106.724 108.800 0.113 0.000 3.020 217 G HA2 0.346 4.307 3.960 0.000 0.000 0.217 217 G HA3 0.346 4.307 3.960 0.000 0.000 0.217 217 G C -0.011 174.934 174.900 0.075 0.000 1.144 217 G CA 0.804 45.944 45.100 0.066 0.000 0.760 217 G HN 0.762 nan 8.290 nan 0.000 0.548 218 C N -0.381 118.991 119.300 0.119 0.000 2.871 218 C HA 0.746 5.206 4.460 0.000 0.000 0.378 218 C C -2.099 173.025 174.990 0.223 0.000 1.052 218 C CA -1.203 57.889 59.018 0.123 0.000 1.250 218 C CB 0.376 28.159 27.740 0.071 0.000 1.689 218 C HN 0.324 nan 8.230 nan 0.000 0.506 219 Y N 3.781 124.116 120.300 0.057 0.000 2.558 219 Y HA 0.741 5.291 4.550 0.000 0.000 0.333 219 Y C -0.872 175.059 175.900 0.053 0.000 1.125 219 Y CA 0.323 58.467 58.100 0.072 0.000 1.039 219 Y CB 1.781 40.311 38.460 0.117 0.000 1.331 219 Y HN 1.172 nan 8.280 nan 0.000 0.456 220 A N 4.535 126.936 122.820 -0.699 0.000 2.517 220 A HA 0.681 5.001 4.320 0.000 0.000 0.297 220 A C -2.046 175.161 177.584 -0.629 0.000 1.050 220 A CA -0.645 51.113 52.037 -0.465 0.000 0.694 220 A CB 1.606 20.482 19.000 -0.207 0.000 1.277 220 A HN 0.654 nan 8.150 nan 0.000 0.400 221 N N 1.464 119.973 118.700 -0.319 0.000 2.503 221 N HA 0.154 4.894 4.740 0.000 0.000 0.287 221 N C -0.360 175.123 175.510 -0.045 0.000 1.096 221 N CA -0.433 52.520 53.050 -0.161 0.000 0.936 221 N CB 1.499 39.974 38.487 -0.020 0.000 1.570 221 N HN 0.479 nan 8.380 nan 0.000 0.504 222 N N 1.897 120.574 118.700 -0.038 0.000 2.272 222 N HA -0.080 4.660 4.740 0.000 0.000 0.185 222 N C 1.373 176.859 175.510 -0.041 0.000 1.014 222 N CA 1.395 54.435 53.050 -0.016 0.000 0.870 222 N CB 0.021 38.495 38.487 -0.022 0.000 0.975 222 N HN 0.688 nan 8.380 nan 0.000 0.433 223 A N -0.640 122.145 122.820 -0.059 0.000 2.168 223 A HA 0.018 4.338 4.320 0.000 0.000 0.215 223 A C 1.917 179.442 177.584 -0.098 0.000 1.152 223 A CA 1.626 53.585 52.037 -0.130 0.000 0.716 223 A CB -0.053 18.913 19.000 -0.058 0.000 0.794 223 A HN 0.437 nan 8.150 nan 0.000 0.465 224 S N -3.378 112.348 115.700 0.044 0.000 4.640 224 S HA 0.508 4.978 4.470 0.000 0.000 0.157 224 S C -0.022 174.672 174.600 0.157 0.000 0.963 224 S CA 0.448 58.726 58.200 0.130 0.000 1.235 224 S CB 0.343 63.562 63.200 0.032 0.000 1.848 224 S HN 0.833 nan 8.310 nan 0.000 0.751 225 V N 0.657 120.633 119.914 0.102 0.000 3.120 225 V HA 0.801 4.922 4.120 0.000 0.000 0.303 225 V C -1.803 174.332 176.094 0.069 0.000 1.238 225 V CA -0.254 62.094 62.300 0.079 0.000 1.008 225 V CB 1.898 33.760 31.823 0.063 0.000 1.064 225 V HN 1.119 nan 8.190 nan 0.000 0.434 226 A N 4.137 126.983 122.820 0.043 0.000 2.318 226 A HA 0.907 5.227 4.320 0.000 0.000 0.324 226 A C -1.304 176.313 177.584 0.055 0.000 1.170 226 A CA -0.478 51.576 52.037 0.029 0.000 0.810 226 A CB 1.608 20.607 19.000 -0.001 0.000 1.198 226 A HN 1.093 nan 8.150 nan 0.000 0.484 227 V N 1.255 121.223 119.914 0.090 0.000 2.760 227 V HA 0.738 4.858 4.120 0.000 0.000 0.309 227 V C -0.069 176.078 176.094 0.089 0.000 1.077 227 V CA -0.510 61.848 62.300 0.097 0.000 0.910 227 V CB 2.031 33.938 31.823 0.139 0.000 1.008 227 V HN 0.947 nan 8.190 nan 0.000 0.424 228 S N 2.737 118.476 115.700 0.065 0.000 2.557 228 S HA 0.678 5.148 4.470 0.000 0.000 0.291 228 S C -0.653 173.969 174.600 0.036 0.000 1.116 228 S CA -0.325 57.903 58.200 0.045 0.000 0.992 228 S CB 1.100 64.312 63.200 0.021 0.000 1.028 228 S HN 0.834 nan 8.310 nan 0.000 0.484 229 C N 2.246 121.547 119.300 0.002 0.000 2.401 229 C HA 0.988 5.448 4.460 0.000 0.000 0.356 229 C C 0.405 175.249 174.990 -0.243 0.000 1.192 229 C CA -0.458 58.511 59.018 -0.082 0.000 2.028 229 C CB 1.339 29.033 27.740 -0.076 0.000 2.344 229 C HN 0.916 nan 8.230 nan 0.000 0.525 230 T N -0.336 113.986 114.554 -0.388 0.000 2.942 230 T HA 0.700 5.050 4.350 0.000 0.000 0.327 230 T C -0.418 173.997 174.700 -0.475 0.000 1.360 230 T CA 0.840 62.717 62.100 -0.372 0.000 1.055 230 T CB 1.290 70.063 68.868 -0.160 0.000 1.261 230 T HN 1.930 nan 8.240 nan 0.000 0.485 231 G N 1.746 110.320 108.800 -0.376 0.000 2.288 231 G HA2 0.253 4.213 3.960 0.000 0.000 0.227 231 G HA3 0.253 4.213 3.960 0.000 0.000 0.227 231 G C -0.317 174.537 174.900 -0.077 0.000 1.339 231 G CA 0.131 45.142 45.100 -0.149 0.000 1.057 231 G HN 1.590 nan 8.290 nan 0.000 0.470 232 T N 0.036 114.675 114.554 0.142 0.000 2.840 232 T HA 0.474 4.824 4.350 0.000 0.000 0.276 232 T C 1.723 176.551 174.700 0.215 0.000 0.912 232 T CA 0.924 63.115 62.100 0.152 0.000 1.116 232 T CB 0.734 69.703 68.868 0.170 0.000 0.895 232 T HN 1.755 nan 8.240 nan 0.000 0.570 233 G N 2.867 111.715 108.800 0.079 0.000 2.442 233 G HA2 -0.195 3.765 3.960 0.000 0.000 0.219 233 G HA3 -0.195 3.765 3.960 0.000 0.000 0.219 233 G C 1.300 176.295 174.900 0.158 0.000 1.141 233 G CA 0.413 45.555 45.100 0.070 0.000 0.763 233 G HN 0.648 nan 8.290 nan 0.000 0.554 234 E N -0.035 120.237 120.200 0.120 0.000 2.085 234 E HA -0.091 4.259 4.350 0.000 0.000 0.194 234 E C 2.746 179.415 176.600 0.115 0.000 0.994 234 E CA 0.887 57.345 56.400 0.097 0.000 0.801 234 E CB -0.327 29.413 29.700 0.066 0.000 0.743 234 E HN 0.307 nan 8.360 nan 0.000 0.453 235 V N 0.005 120.009 119.914 0.150 0.000 2.453 235 V HA -0.176 3.944 4.120 0.000 0.000 0.247 235 V C 1.680 177.810 176.094 0.059 0.000 1.048 235 V CA 1.321 63.671 62.300 0.084 0.000 1.049 235 V CB -0.470 31.381 31.823 0.047 0.000 0.672 235 V HN 0.201 nan 8.190 nan 0.000 0.457 236 F N -0.158 119.802 119.950 0.016 0.000 2.234 236 F HA -0.051 4.477 4.527 0.001 0.000 0.299 236 F C 2.081 177.892 175.800 0.017 0.000 1.087 236 F CA 1.290 59.301 58.000 0.018 0.000 1.340 236 F CB -0.494 38.520 39.000 0.023 0.000 1.031 236 F HN 0.084 nan 8.300 nan 0.000 0.500 237 I N -0.395 120.286 120.570 0.185 0.000 2.163 237 I HA -0.255 3.915 4.170 0.000 0.000 0.240 237 I C 2.383 178.534 176.117 0.058 0.000 1.081 237 I CA 1.238 62.599 61.300 0.102 0.000 1.353 237 I CB -0.410 37.637 38.000 0.078 0.000 1.054 237 I HN -0.037 nan 8.210 nan 0.000 0.407 238 R N 0.734 121.261 120.500 0.045 0.000 2.120 238 R HA -0.079 4.261 4.340 0.000 0.000 0.234 238 R C 2.002 178.302 176.300 0.001 0.000 1.123 238 R CA 1.395 57.505 56.100 0.018 0.000 0.975 238 R CB -0.302 30.006 30.300 0.013 0.000 0.866 238 R HN 0.356 nan 8.270 nan 0.000 0.446 239 A N 0.538 123.349 122.820 -0.016 0.000 2.308 239 A HA 0.139 4.459 4.320 0.000 0.000 0.217 239 A C 0.321 177.896 177.584 -0.014 0.000 1.216 239 A CA -0.264 51.748 52.037 -0.041 0.000 0.864 239 A CB 0.330 19.261 19.000 -0.114 0.000 0.902 239 A HN 0.168 nan 8.150 nan 0.000 0.499 240 L N -1.431 119.804 121.223 0.020 0.000 3.965 240 L HA -0.320 4.020 4.340 0.000 0.000 0.476 240 L C 1.829 178.730 176.870 0.053 0.000 1.201 240 L CA 0.786 55.654 54.840 0.047 0.000 0.710 240 L CB -2.881 39.204 42.059 0.042 0.000 1.509 240 L HN 0.554 nan 8.230 nan 0.000 0.815 241 A N 0.495 123.349 122.820 0.056 0.000 1.892 241 A HA -0.113 4.208 4.320 0.000 0.000 0.218 241 A C 2.307 179.929 177.584 0.064 0.000 1.188 241 A CA 2.427 54.480 52.037 0.027 0.000 0.631 241 A CB -0.109 18.910 19.000 0.032 0.000 0.822 241 A HN 0.776 nan 8.150 nan 0.000 0.447 242 A N -2.048 120.845 122.820 0.121 0.000 1.898 242 A HA -0.058 4.262 4.320 0.000 0.000 0.216 242 A C 2.176 179.758 177.584 -0.002 0.000 1.181 242 A CA 1.595 53.699 52.037 0.113 0.000 0.620 242 A CB -0.760 18.352 19.000 0.187 0.000 0.819 242 A HN 0.681 nan 8.150 nan 0.000 0.442 243 Y N 0.621 120.781 120.300 -0.234 0.000 2.293 243 Y HA -0.139 4.411 4.550 0.000 0.000 0.291 243 Y C 1.977 177.707 175.900 -0.283 0.000 1.137 243 Y CA 1.630 59.441 58.100 -0.482 0.000 1.202 243 Y CB -0.241 37.925 38.460 -0.490 0.000 0.990 243 Y HN 0.427 nan 8.280 nan 0.000 0.537 244 D N -0.112 120.221 120.400 -0.112 0.000 2.144 244 D HA -0.196 4.444 4.640 0.000 0.000 0.199 244 D C 2.124 178.309 176.300 -0.192 0.000 0.984 244 D CA 1.428 55.347 54.000 -0.134 0.000 0.834 244 D CB -0.162 40.606 40.800 -0.053 0.000 0.955 244 D HN 0.290 nan 8.370 nan 0.000 0.465 245 I N 0.803 121.285 120.570 -0.147 0.000 2.163 245 I HA -0.263 3.907 4.170 0.000 0.000 0.243 245 I C 2.454 178.455 176.117 -0.193 0.000 1.085 245 I CA 1.281 62.508 61.300 -0.121 0.000 1.347 245 I CB -1.402 36.569 38.000 -0.049 0.000 1.044 245 I HN 0.019 nan 8.210 nan 0.000 0.408 246 A N 0.797 123.442 122.820 -0.292 0.000 1.883 246 A HA -0.135 4.185 4.320 0.000 0.000 0.217 246 A C 2.547 179.810 177.584 -0.534 0.000 1.186 246 A CA 2.202 54.022 52.037 -0.362 0.000 0.624 246 A CB -0.784 17.959 19.000 -0.428 0.000 0.822 246 A HN 0.448 nan 8.150 nan 0.000 0.444 247 A N -0.579 121.790 122.820 -0.751 0.000 1.929 247 A HA 0.086 4.406 4.320 0.000 0.000 0.216 247 A C 2.142 179.476 177.584 -0.416 0.000 1.176 247 A CA 1.237 52.787 52.037 -0.812 0.000 0.628 247 A CB -0.548 18.052 19.000 -0.668 0.000 0.816 247 A HN 0.449 nan 8.150 nan 0.000 0.444 248 L N -1.026 120.048 121.223 -0.248 0.000 2.042 248 L HA -0.248 4.092 4.340 0.000 0.000 0.210 248 L C 2.862 179.672 176.870 -0.100 0.000 1.076 248 L CA 1.686 56.454 54.840 -0.120 0.000 0.749 248 L CB -0.431 41.572 42.059 -0.093 0.000 0.893 248 L HN 0.446 nan 8.230 nan 0.000 0.432 249 M N -1.182 118.339 119.600 -0.133 0.000 2.123 249 M HA -0.176 4.304 4.480 0.000 0.000 0.263 249 M C 1.911 178.170 176.300 -0.069 0.000 1.069 249 M CA 1.551 56.804 55.300 -0.079 0.000 1.133 249 M CB -0.424 32.138 32.600 -0.063 0.000 1.356 249 M HN 0.122 nan 8.290 nan 0.000 0.415 250 D N -0.496 119.803 120.400 -0.168 0.000 2.123 250 D HA -0.122 4.519 4.640 0.000 0.000 0.200 250 D C 1.721 178.053 176.300 0.055 0.000 0.976 250 D CA 1.552 55.479 54.000 -0.123 0.000 0.831 250 D CB 0.163 40.782 40.800 -0.302 0.000 0.974 250 D HN 0.252 nan 8.370 nan 0.000 0.469 251 Y N -0.223 120.055 120.300 -0.036 0.000 2.301 251 Y HA 0.307 4.858 4.550 0.001 0.000 0.295 251 Y C 2.518 178.407 175.900 -0.018 0.000 1.126 251 Y CA 0.837 58.924 58.100 -0.022 0.000 1.154 251 Y CB -0.994 37.452 38.460 -0.023 0.000 1.075 251 Y HN -0.006 nan 8.280 nan 0.000 0.534 252 G N -1.053 107.818 108.800 0.118 0.000 2.511 252 G HA2 0.232 4.193 3.960 0.000 0.000 0.217 252 G HA3 0.232 4.193 3.960 0.000 0.000 0.217 252 G C 1.545 176.467 174.900 0.037 0.000 1.133 252 G CA 0.671 45.808 45.100 0.062 0.000 0.792 252 G HN 0.635 nan 8.290 nan 0.000 0.539 253 G N -0.563 108.256 108.800 0.032 0.000 2.159 253 G HA2 -0.255 3.706 3.960 0.000 0.000 0.256 253 G HA3 -0.255 3.706 3.960 0.000 0.000 0.256 253 G C 0.429 175.334 174.900 0.008 0.000 0.977 253 G CA 0.233 45.347 45.100 0.024 0.000 0.652 253 G HN 0.464 nan 8.290 nan 0.000 0.531 254 L N 1.615 122.835 121.223 -0.006 0.000 2.452 254 L HA 0.423 4.763 4.340 0.000 0.000 0.267 254 L C 1.664 178.523 176.870 -0.019 0.000 1.188 254 L CA 0.197 55.028 54.840 -0.015 0.000 0.821 254 L CB 0.746 42.790 42.059 -0.025 0.000 1.102 254 L HN 0.493 nan 8.230 nan 0.000 0.470 255 S N 1.417 117.104 115.700 -0.022 0.000 2.596 255 S HA 0.052 4.522 4.470 0.000 0.000 0.260 255 S C 0.844 175.421 174.600 -0.037 0.000 1.336 255 S CA -0.643 57.539 58.200 -0.030 0.000 0.993 255 S CB 0.928 64.109 63.200 -0.032 0.000 0.923 255 S HN 0.567 nan 8.310 nan 0.000 0.567 256 L N 1.472 122.668 121.223 -0.045 0.000 2.042 256 L HA 0.017 4.358 4.340 0.000 0.000 0.210 256 L C 2.600 179.443 176.870 -0.046 0.000 1.076 256 L CA 2.446 57.258 54.840 -0.046 0.000 0.749 256 L CB -1.513 40.514 42.059 -0.055 0.000 0.893 256 L HN 0.928 nan 8.230 nan 0.000 0.432 257 A N -0.894 121.897 122.820 -0.048 0.000 1.902 257 A HA -0.222 4.098 4.320 0.000 0.000 0.217 257 A C 2.172 179.731 177.584 -0.042 0.000 1.181 257 A CA 1.843 53.851 52.037 -0.047 0.000 0.623 257 A CB -0.616 18.355 19.000 -0.048 0.000 0.818 257 A HN 0.628 nan 8.150 nan 0.000 0.443 258 E N -0.350 119.827 120.200 -0.038 0.000 2.072 258 E HA -0.059 4.291 4.350 0.000 0.000 0.191 258 E C 2.327 178.904 176.600 -0.037 0.000 0.985 258 E CA 0.899 57.278 56.400 -0.035 0.000 0.801 258 E CB -0.265 29.418 29.700 -0.029 0.000 0.750 258 E HN 0.611 nan 8.360 nan 0.000 0.452 259 A N 0.684 123.480 122.820 -0.040 0.000 1.898 259 A HA -0.174 4.147 4.320 0.000 0.000 0.216 259 A C 2.398 179.956 177.584 -0.043 0.000 1.181 259 A CA 1.058 53.067 52.037 -0.046 0.000 0.620 259 A CB -0.807 18.159 19.000 -0.055 0.000 0.819 259 A HN 0.354 nan 8.150 nan 0.000 0.442 260 C N -0.963 118.314 119.300 -0.037 0.000 2.429 260 C HA -0.073 4.388 4.460 0.000 0.000 0.277 260 C C 2.712 177.682 174.990 -0.034 0.000 1.262 260 C CA 1.439 60.440 59.018 -0.028 0.000 1.733 260 C CB -0.973 26.752 27.740 -0.025 0.000 2.010 260 C HN 0.794 nan 8.230 nan 0.000 0.483 261 E N 1.290 121.466 120.200 -0.040 0.000 2.051 261 E HA -0.231 4.119 4.350 0.000 0.000 0.192 261 E C 2.223 178.796 176.600 -0.045 0.000 0.991 261 E CA 1.662 58.036 56.400 -0.044 0.000 0.799 261 E CB -0.306 29.368 29.700 -0.043 0.000 0.748 261 E HN 0.513 nan 8.360 nan 0.000 0.449 262 R N -0.333 120.141 120.500 -0.044 0.000 2.083 262 R HA -0.099 4.241 4.340 0.000 0.000 0.237 262 R C 2.135 178.402 176.300 -0.056 0.000 1.137 262 R CA 1.859 57.932 56.100 -0.045 0.000 0.951 262 R CB -0.657 29.618 30.300 -0.042 0.000 0.851 262 R HN 0.179 nan 8.270 nan 0.000 0.434 263 V N -0.614 119.264 119.914 -0.060 0.000 2.302 263 V HA -0.142 3.978 4.120 0.000 0.000 0.243 263 V C 2.225 178.259 176.094 -0.099 0.000 1.036 263 V CA 1.646 63.897 62.300 -0.082 0.000 1.020 263 V CB -0.175 31.603 31.823 -0.074 0.000 0.657 263 V HN 0.216 nan 8.190 nan 0.000 0.453 264 V N -0.625 119.250 119.914 -0.066 0.000 2.407 264 V HA -0.135 3.985 4.120 0.000 0.000 0.245 264 V C 2.187 178.251 176.094 -0.051 0.000 1.041 264 V CA 1.482 63.753 62.300 -0.049 0.000 1.040 264 V CB -0.395 31.433 31.823 0.009 0.000 0.671 264 V HN 0.407 nan 8.190 nan 0.000 0.455 265 M N -1.048 118.520 119.600 -0.052 0.000 2.492 265 M HA 0.172 4.653 4.480 0.000 0.000 0.255 265 M C 1.603 177.873 176.300 -0.049 0.000 1.139 265 M CA 0.817 56.086 55.300 -0.051 0.000 1.096 265 M CB -0.383 32.184 32.600 -0.056 0.000 1.360 265 M HN 0.433 nan 8.290 nan 0.000 0.480 266 E N -0.204 119.964 120.200 -0.053 0.000 2.629 266 E HA 0.086 4.436 4.350 0.000 0.000 0.197 266 E C 1.749 178.315 176.600 -0.056 0.000 0.955 266 E CA 0.046 56.417 56.400 -0.048 0.000 1.191 266 E CB 0.625 30.300 29.700 -0.042 0.000 1.175 266 E HN 0.283 nan 8.360 nan 0.000 0.501 267 K N 1.075 121.434 120.400 -0.069 0.000 2.031 267 K HA 0.036 4.356 4.320 0.000 0.000 0.205 267 K C 2.245 178.784 176.600 -0.102 0.000 1.049 267 K CA 0.806 57.047 56.287 -0.077 0.000 0.939 267 K CB 0.020 32.471 32.500 -0.082 0.000 0.717 267 K HN 0.011 nan 8.250 nan 0.000 0.438 268 L N 0.816 121.953 121.223 -0.144 0.000 2.017 268 L HA -0.130 4.211 4.340 0.000 0.000 0.208 268 L C -0.818 175.988 176.870 -0.108 0.000 1.073 268 L CA 1.319 56.044 54.840 -0.192 0.000 0.745 268 L CB -1.301 40.561 42.059 -0.328 0.000 0.894 268 L HN 0.086 nan 8.230 nan 0.000 0.432 269 P HA -0.168 nan 4.420 nan 0.000 0.216 269 P C 1.386 178.667 177.300 -0.032 0.000 1.150 269 P CA 1.704 64.782 63.100 -0.037 0.000 0.837 269 P CB -0.036 31.647 31.700 -0.029 0.000 0.786 270 A N -0.812 121.985 122.820 -0.039 0.000 2.070 270 A HA -0.099 4.221 4.320 0.000 0.000 0.220 270 A C 1.956 179.523 177.584 -0.028 0.000 1.159 270 A CA 1.169 53.188 52.037 -0.030 0.000 0.656 270 A CB -1.413 17.567 19.000 -0.032 0.000 0.800 270 A HN 0.174 nan 8.150 nan 0.000 0.453 271 L N -1.407 119.793 121.223 -0.037 0.000 2.628 271 L HA 0.237 4.577 4.340 0.000 0.000 0.229 271 L C 1.466 178.327 176.870 -0.015 0.000 1.137 271 L CA 0.480 55.303 54.840 -0.029 0.000 0.909 271 L CB -0.017 42.016 42.059 -0.043 0.000 1.137 271 L HN 0.563 nan 8.230 nan 0.000 0.470 272 G N 0.156 108.949 108.800 -0.011 0.000 2.132 272 G HA2 -0.206 3.754 3.960 0.000 0.000 0.234 272 G HA3 -0.206 3.754 3.960 0.000 0.000 0.234 272 G C 0.403 175.314 174.900 0.018 0.000 0.989 272 G CA -0.119 44.984 45.100 0.005 0.000 0.676 272 G HN 0.498 nan 8.290 nan 0.000 0.522 273 G N -0.321 108.480 108.800 0.002 0.000 2.371 273 G HA2 0.803 4.763 3.960 0.000 0.000 0.326 273 G HA3 0.803 4.763 3.960 0.000 0.000 0.326 273 G C 0.010 174.943 174.900 0.056 0.000 1.127 273 G CA 0.588 45.704 45.100 0.026 0.000 0.885 273 G HN 1.632 nan 8.290 nan 0.000 0.477 274 S N 0.334 116.122 115.700 0.147 0.000 2.549 274 S HA 0.956 5.426 4.470 0.000 0.000 0.280 274 S C 0.052 174.823 174.600 0.285 0.000 1.109 274 S CA 0.109 58.407 58.200 0.164 0.000 0.905 274 S CB 2.117 65.384 63.200 0.111 0.000 1.081 274 S HN 2.221 nan 8.310 nan 0.000 0.477 275 G N 0.457 109.430 108.800 0.288 0.000 2.373 275 G HA2 0.579 4.539 3.960 0.000 0.000 0.250 275 G HA3 0.579 4.539 3.960 0.000 0.000 0.250 275 G C -0.329 174.777 174.900 0.343 0.000 1.304 275 G CA 0.081 45.361 45.100 0.301 0.000 0.948 275 G HN 1.849 nan 8.290 nan 0.000 0.474 276 G N -1.558 107.437 108.800 0.325 0.000 2.619 276 G HA2 0.914 4.875 3.960 0.000 0.000 0.305 276 G HA3 0.914 4.875 3.960 0.000 0.000 0.305 276 G C -1.521 173.527 174.900 0.246 0.000 1.330 276 G CA 0.458 45.743 45.100 0.309 0.000 0.789 276 G HN 1.990 nan 8.290 nan 0.000 0.487 277 L N -1.878 119.461 121.223 0.194 0.000 2.720 277 L HA 0.870 5.210 4.340 0.000 0.000 0.261 277 L C -0.682 176.244 176.870 0.094 0.000 1.046 277 L CA -1.234 53.687 54.840 0.135 0.000 0.886 277 L CB 1.592 43.758 42.059 0.179 0.000 1.493 277 L HN 0.901 nan 8.230 nan 0.000 0.407 278 I N -1.106 119.501 120.570 0.061 0.000 2.603 278 I HA 1.064 5.234 4.170 0.000 0.000 0.300 278 I C -0.418 175.715 176.117 0.027 0.000 1.017 278 I CA -0.875 60.446 61.300 0.035 0.000 1.098 278 I CB 1.957 39.974 38.000 0.027 0.000 1.279 278 I HN 1.015 nan 8.210 nan 0.000 0.437 279 A N 5.975 128.794 122.820 -0.001 0.000 2.540 279 A HA 0.810 5.130 4.320 0.000 0.000 0.297 279 A C -1.276 176.288 177.584 -0.034 0.000 1.056 279 A CA -0.460 51.576 52.037 -0.002 0.000 0.700 279 A CB 1.409 20.415 19.000 0.009 0.000 1.280 279 A HN 0.726 nan 8.150 nan 0.000 0.398 280 I N 2.621 123.177 120.570 -0.023 0.000 2.466 280 I HA 0.352 4.522 4.170 0.000 0.000 0.289 280 I C -0.699 175.410 176.117 -0.014 0.000 1.026 280 I CA -0.681 60.597 61.300 -0.036 0.000 1.078 280 I CB 2.205 40.182 38.000 -0.038 0.000 1.249 280 I HN 0.894 nan 8.210 nan 0.000 0.429 281 D N 4.394 124.776 120.400 -0.031 0.000 2.466 281 D HA 0.078 4.719 4.640 0.000 0.000 0.262 281 D C 1.125 177.406 176.300 -0.031 0.000 1.177 281 D CA -0.142 53.841 54.000 -0.029 0.000 1.035 281 D CB 0.409 41.158 40.800 -0.086 0.000 1.105 281 D HN 0.651 nan 8.370 nan 0.000 0.551 282 H N -1.271 117.802 119.070 0.005 0.000 2.524 282 H HA 0.068 4.624 4.556 0.000 0.000 0.282 282 H C 0.224 175.565 175.328 0.021 0.000 1.016 282 H CA 0.800 56.854 56.048 0.010 0.000 1.270 282 H CB 0.030 29.796 29.762 0.006 0.000 1.394 282 H HN 0.555 nan 8.280 nan 0.000 0.568 283 E N 0.338 120.315 120.200 -0.373 0.000 2.479 283 E HA 0.162 4.513 4.350 0.000 0.000 0.193 283 E C 0.935 177.506 176.600 -0.050 0.000 1.049 283 E CA 0.189 56.471 56.400 -0.198 0.000 0.870 283 E CB 0.501 30.036 29.700 -0.275 0.000 0.944 283 E HN 0.718 nan 8.360 nan 0.000 0.492 284 G N 1.893 110.685 108.800 -0.013 0.000 2.143 284 G HA2 -0.235 3.725 3.960 0.000 0.000 0.249 284 G HA3 -0.235 3.725 3.960 0.000 0.000 0.249 284 G C -0.076 174.892 174.900 0.114 0.000 0.981 284 G CA -0.307 44.846 45.100 0.089 0.000 0.665 284 G HN 0.173 nan 8.290 nan 0.000 0.528 285 N N -0.153 118.555 118.700 0.012 0.000 2.518 285 N HA 0.395 5.135 4.740 0.000 0.000 0.266 285 N C -0.086 175.392 175.510 -0.053 0.000 1.196 285 N CA 0.449 53.495 53.050 -0.007 0.000 0.947 285 N CB 2.299 40.753 38.487 -0.055 0.000 1.098 285 N HN 0.428 nan 8.380 nan 0.000 0.450 286 V N 0.361 120.208 119.914 -0.111 0.000 2.680 286 V HA 0.829 4.949 4.120 0.000 0.000 0.309 286 V C -1.106 174.842 176.094 -0.243 0.000 1.052 286 V CA -0.564 61.615 62.300 -0.203 0.000 0.908 286 V CB 1.539 33.167 31.823 -0.325 0.000 1.001 286 V HN 0.785 nan 8.190 nan 0.000 0.431 287 A N 5.766 128.474 122.820 -0.186 0.000 2.449 287 A HA 0.878 5.198 4.320 0.000 0.000 0.302 287 A C -1.386 176.139 177.584 -0.098 0.000 1.048 287 A CA -0.486 51.462 52.037 -0.150 0.000 0.708 287 A CB 1.781 20.729 19.000 -0.088 0.000 1.274 287 A HN 0.976 nan 8.150 nan 0.000 0.410 288 L N 3.053 124.241 121.223 -0.059 0.000 2.783 288 L HA 0.311 4.652 4.340 0.000 0.000 0.265 288 L C -2.321 174.656 176.870 0.178 0.000 1.398 288 L CA -0.880 53.992 54.840 0.053 0.000 0.802 288 L CB 1.126 43.219 42.059 0.057 0.000 1.126 288 L HN 0.467 nan 8.230 nan 0.000 0.529 289 P HA 0.294 nan 4.420 nan 0.000 0.271 289 P C -0.868 176.587 177.300 0.259 0.000 1.216 289 P CA 0.064 63.221 63.100 0.096 0.000 0.776 289 P CB 0.918 32.638 31.700 0.032 0.000 0.881 290 F N 0.230 120.194 119.950 0.023 0.000 2.654 290 F HA 0.489 5.016 4.527 0.000 0.000 0.308 290 F C 0.036 175.854 175.800 0.030 0.000 1.108 290 F CA -1.304 56.718 58.000 0.037 0.000 0.957 290 F CB 0.542 39.557 39.000 0.025 0.000 1.309 290 F HN 0.189 nan 8.300 nan 0.000 0.446 291 N N -1.190 117.580 118.700 0.116 0.000 2.187 291 N HA 0.179 4.920 4.740 0.000 0.000 0.212 291 N C -0.218 175.354 175.510 0.103 0.000 1.152 291 N CA 0.285 53.348 53.050 0.022 0.000 0.872 291 N CB 0.094 38.595 38.487 0.023 0.000 1.025 291 N HN 0.804 nan 8.380 nan 0.000 0.514 292 T N -3.434 111.280 114.554 0.266 0.000 2.910 292 T HA 0.268 4.618 4.350 0.000 0.000 0.279 292 T C 0.915 175.794 174.700 0.298 0.000 0.989 292 T CA -0.731 61.512 62.100 0.238 0.000 0.968 292 T CB 1.758 70.746 68.868 0.199 0.000 1.135 292 T HN 0.092 nan 8.240 nan 0.000 0.562 293 E N 0.241 120.560 120.200 0.198 0.000 2.110 293 E HA 0.081 4.432 4.350 0.000 0.000 0.193 293 E C 0.820 177.604 176.600 0.306 0.000 0.988 293 E CA 1.028 57.557 56.400 0.216 0.000 0.804 293 E CB -0.471 29.318 29.700 0.149 0.000 0.745 293 E HN 0.859 nan 8.360 nan 0.000 0.458 294 G N -0.264 108.609 108.800 0.121 0.000 2.684 294 G HA2 0.530 4.490 3.960 0.000 0.000 0.290 294 G HA3 0.530 4.490 3.960 0.000 0.000 0.290 294 G C -1.596 172.918 174.900 -0.644 0.000 1.425 294 G CA -0.674 44.288 45.100 -0.230 0.000 0.822 294 G HN 0.114 nan 8.290 nan 0.000 0.482 295 M N 0.872 119.849 119.600 -1.038 0.000 2.234 295 M HA 0.434 4.915 4.480 0.000 0.000 0.267 295 M C -1.734 174.195 176.300 -0.618 0.000 1.022 295 M CA -0.750 54.048 55.300 -0.836 0.000 0.993 295 M CB 1.449 33.489 32.600 -0.934 0.000 1.836 295 M HN 0.506 nan 8.290 nan 0.000 0.479 296 Y N 4.912 125.035 120.300 -0.295 0.000 2.650 296 Y HA 0.354 4.904 4.550 0.000 0.000 0.331 296 Y C 0.584 176.390 175.900 -0.157 0.000 1.165 296 Y CA 0.449 58.422 58.100 -0.212 0.000 1.473 296 Y CB 0.220 38.587 38.460 -0.156 0.000 1.224 296 Y HN 0.546 nan 8.280 nan 0.000 0.533 297 R N 1.335 121.858 120.500 0.038 0.000 2.692 297 R HA 0.964 5.304 4.340 0.000 0.000 0.269 297 R C -2.067 174.285 176.300 0.086 0.000 1.030 297 R CA -1.165 54.964 56.100 0.049 0.000 0.882 297 R CB 1.517 31.836 30.300 0.031 0.000 1.250 297 R HN 0.615 nan 8.270 nan 0.000 0.465 298 A N 1.637 124.529 122.820 0.120 0.000 2.612 298 A HA 0.810 5.130 4.320 0.000 0.000 0.293 298 A C -1.962 175.746 177.584 0.207 0.000 1.075 298 A CA -0.644 51.450 52.037 0.095 0.000 0.680 298 A CB 1.679 20.676 19.000 -0.005 0.000 1.279 298 A HN 0.844 nan 8.150 nan 0.000 0.411 299 W N 0.005 121.287 121.300 -0.030 0.000 3.066 299 W HA 0.750 5.410 4.660 0.001 0.000 0.330 299 W C -0.457 176.024 176.519 -0.063 0.000 1.253 299 W CA -0.804 56.502 57.345 -0.064 0.000 1.187 299 W CB 1.046 30.461 29.460 -0.075 0.000 1.434 299 W HN 1.821 nan 8.180 nan 0.000 0.572 300 G N 0.952 109.791 108.800 0.065 0.000 2.658 300 G HA2 0.466 4.426 3.960 0.000 0.000 0.301 300 G HA3 0.466 4.426 3.960 0.000 0.000 0.301 300 G C -2.596 172.282 174.900 -0.035 0.000 1.481 300 G CA -0.975 44.091 45.100 -0.056 0.000 0.931 300 G HN 0.437 nan 8.290 nan 0.000 0.573 301 Y N 1.282 121.658 120.300 0.128 0.000 2.346 301 Y HA 0.452 5.003 4.550 0.000 0.000 0.330 301 Y C 1.294 177.223 175.900 0.047 0.000 1.178 301 Y CA 0.681 58.842 58.100 0.101 0.000 1.331 301 Y CB 1.346 39.872 38.460 0.109 0.000 1.253 301 Y HN 0.812 nan 8.280 nan 0.000 0.529 302 A N 2.414 125.334 122.820 0.167 0.000 2.566 302 A HA 0.355 4.675 4.320 0.000 0.000 0.245 302 A C 1.409 179.055 177.584 0.103 0.000 1.056 302 A CA 0.844 52.941 52.037 0.101 0.000 0.757 302 A CB -1.085 17.963 19.000 0.081 0.000 0.979 302 A HN 1.513 nan 8.150 nan 0.000 0.508 303 G N 1.882 110.721 108.800 0.064 0.000 2.175 303 G HA2 -0.174 3.787 3.960 0.000 0.000 0.244 303 G HA3 -0.174 3.787 3.960 0.000 0.000 0.244 303 G C -0.042 174.884 174.900 0.044 0.000 0.982 303 G CA 0.412 45.540 45.100 0.047 0.000 0.641 303 G HN 0.821 nan 8.290 nan 0.000 0.527 304 D N -0.154 120.283 120.400 0.061 0.000 2.525 304 D HA 0.584 5.224 4.640 0.000 0.000 0.249 304 D C 0.147 176.448 176.300 0.002 0.000 1.072 304 D CA 0.032 54.059 54.000 0.044 0.000 1.067 304 D CB 1.207 42.066 40.800 0.099 0.000 1.282 304 D HN 0.025 nan 8.370 nan 0.000 0.587 305 T N 2.181 116.717 114.554 -0.029 0.000 2.869 305 T HA 0.379 4.729 4.350 0.000 0.000 0.295 305 T C -1.897 172.713 174.700 -0.151 0.000 0.987 305 T CA -0.924 61.131 62.100 -0.074 0.000 1.109 305 T CB 1.173 69.998 68.868 -0.072 0.000 0.932 305 T HN 0.223 nan 8.240 nan 0.000 0.518 306 P HA 0.396 nan 4.420 nan 0.000 0.276 306 P C -0.833 176.229 177.300 -0.397 0.000 1.252 306 P CA -0.501 62.419 63.100 -0.300 0.000 0.802 306 P CB 0.688 32.270 31.700 -0.196 0.000 1.035 307 T N 0.436 114.596 114.554 -0.657 0.000 2.841 307 T HA 0.562 4.912 4.350 0.000 0.000 0.283 307 T C -0.137 174.343 174.700 -0.367 0.000 1.000 307 T CA -0.395 61.366 62.100 -0.566 0.000 0.977 307 T CB 1.315 69.659 68.868 -0.872 0.000 0.979 307 T HN 0.617 nan 8.240 nan 0.000 0.446 308 T N -0.313 114.150 114.554 -0.151 0.000 2.942 308 T HA 0.918 5.268 4.350 0.000 0.000 0.289 308 T C -0.076 174.638 174.700 0.024 0.000 1.044 308 T CA -0.879 61.193 62.100 -0.046 0.000 1.023 308 T CB 2.069 70.912 68.868 -0.041 0.000 1.123 308 T HN 0.863 nan 8.240 nan 0.000 0.512 309 G N -0.532 108.292 108.800 0.041 0.000 2.677 309 G HA2 0.619 4.579 3.960 0.000 0.000 0.291 309 G HA3 0.619 4.579 3.960 0.000 0.000 0.291 309 G C -0.382 174.481 174.900 -0.062 0.000 1.435 309 G CA -0.883 44.236 45.100 0.031 0.000 0.826 309 G HN 0.757 nan 8.290 nan 0.000 0.491 310 I N -1.074 119.394 120.570 -0.170 0.000 3.746 310 I HA 0.256 4.426 4.170 0.000 0.000 0.262 310 I C 0.158 175.920 176.117 -0.591 0.000 1.153 310 I CA -0.154 60.857 61.300 -0.482 0.000 1.395 310 I CB 0.145 37.736 38.000 -0.680 0.000 1.589 310 I HN 0.372 nan 8.210 nan 0.000 0.441 311 Y N 1.414 121.710 120.300 -0.007 0.000 2.453 311 Y HA 0.417 4.967 4.550 -0.000 0.000 0.344 311 Y C 0.555 176.603 175.900 0.247 0.000 1.323 311 Y CA -1.076 57.070 58.100 0.078 0.000 1.526 311 Y CB 0.113 38.612 38.460 0.065 0.000 1.603 311 Y HN -0.187 nan 8.280 nan 0.000 0.563 312 R N 1.788 122.569 120.500 0.468 0.000 2.446 312 R HA 0.205 4.546 4.340 0.000 0.000 0.314 312 R C -0.806 175.635 176.300 0.236 0.000 1.003 312 R CA 0.413 56.720 56.100 0.344 0.000 1.018 312 R CB -0.004 30.382 30.300 0.144 0.000 0.945 312 R HN 0.672 nan 8.270 nan 0.000 0.419 313 E N 0.000 120.337 120.200 0.229 0.000 2.725 313 E HA 0.000 4.350 4.350 0.000 0.000 0.291 313 E CA 0.000 56.499 56.400 0.164 0.000 0.976 313 E CB 0.000 29.787 29.700 0.145 0.000 0.812 313 E HN 0.000 nan 8.360 nan 0.000 0.440