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 1oxz_1_A DATA FIRST_RESID 171 DATA SEQUENCE DEEKSKMLAR LLKSSHPEDL RAANKLIKEM VQEDQKRMEK ISKRVNAIEE DATA SEQUENCE VNNNVKLLTE MVMSHSQGGA AAGSSEDLMK ELYQRCERMR PTLFRLASDT DATA SEQUENCE EDNDEALAEI LQANDNLTQV INLYKQLVRG EE 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 171 D HA 0.000 nan 4.640 nan 0.000 0.175 171 D C 0.000 176.299 176.300 -0.002 0.000 2.045 171 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 171 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 172 E N 1.461 121.660 120.200 -0.002 0.000 2.516 172 E HA -0.101 4.249 4.350 0.001 0.000 0.199 172 E C 1.175 177.775 176.600 -0.001 0.000 1.069 172 E CA 0.410 56.810 56.400 -0.001 0.000 0.876 172 E CB 0.506 30.206 29.700 -0.001 0.000 0.843 172 E HN 0.704 nan 8.360 nan 0.000 0.530 173 E N 1.220 121.420 120.200 -0.001 0.000 2.024 173 E HA -0.101 4.249 4.350 0.001 0.000 0.190 173 E C 1.629 178.229 176.600 0.001 0.000 0.974 173 E CA 0.508 56.908 56.400 0.000 0.000 0.810 173 E CB 0.223 29.923 29.700 -0.000 0.000 0.775 173 E HN 0.048 nan 8.360 nan 0.000 0.453 174 K N 0.562 120.962 120.400 0.000 0.000 2.063 174 K HA -0.103 4.218 4.320 0.001 0.000 0.208 174 K C 2.195 178.795 176.600 0.001 0.000 1.048 174 K CA 1.229 57.517 56.287 0.001 0.000 0.928 174 K CB -0.341 32.159 32.500 0.000 0.000 0.713 174 K HN 0.006 nan 8.250 nan 0.000 0.442 175 S N 0.469 116.169 115.700 0.000 0.000 2.559 175 S HA -0.113 4.357 4.470 0.001 0.000 0.250 175 S C 1.131 175.732 174.600 0.001 0.000 0.977 175 S CA 1.257 59.457 58.200 0.000 0.000 0.958 175 S CB -0.028 63.172 63.200 -0.001 0.000 0.751 175 S HN 0.249 nan 8.310 nan 0.000 0.534 176 K N -0.735 119.666 120.400 0.001 0.000 2.550 176 K HA 0.295 4.615 4.320 0.001 0.000 0.205 176 K C 1.773 178.375 176.600 0.003 0.000 1.429 176 K CA 0.336 56.624 56.287 0.002 0.000 0.997 176 K CB -0.212 32.289 32.500 0.002 0.000 1.328 176 K HN 0.348 nan 8.250 nan 0.000 0.546 177 M N 1.188 120.790 119.600 0.003 0.000 2.229 177 M HA -0.040 4.440 4.480 0.001 0.000 0.264 177 M C 1.808 178.112 176.300 0.006 0.000 1.063 177 M CA 1.272 56.575 55.300 0.005 0.000 1.114 177 M CB 0.154 32.757 32.600 0.005 0.000 1.387 177 M HN 0.143 nan 8.290 nan 0.000 0.420 178 L N 1.072 122.297 121.223 0.004 0.000 2.005 178 L HA 0.076 4.417 4.340 0.001 0.000 0.207 178 L C 2.523 179.396 176.870 0.004 0.000 1.072 178 L CA 2.215 57.058 54.840 0.004 0.000 0.744 178 L CB -1.158 40.903 42.059 0.003 0.000 0.895 178 L HN 0.338 nan 8.230 nan 0.000 0.433 179 A N 0.077 122.898 122.820 0.003 0.000 2.139 179 A HA -0.249 4.071 4.320 0.001 0.000 0.221 179 A C 2.333 179.919 177.584 0.002 0.000 1.159 179 A CA 1.941 53.979 52.037 0.002 0.000 0.662 179 A CB -0.775 18.226 19.000 0.001 0.000 0.796 179 A HN 0.708 nan 8.150 nan 0.000 0.463 180 R N -1.154 119.349 120.500 0.005 0.000 2.237 180 R HA 0.305 4.645 4.340 0.001 0.000 0.195 180 R C 1.557 177.865 176.300 0.012 0.000 0.956 180 R CA 0.546 56.650 56.100 0.008 0.000 1.029 180 R CB -0.420 29.886 30.300 0.010 0.000 0.972 180 R HN 0.392 nan 8.270 nan 0.000 0.493 181 L N 0.908 122.139 121.223 0.012 0.000 2.109 181 L HA 0.004 4.344 4.340 0.001 0.000 0.207 181 L C 2.335 179.211 176.870 0.011 0.000 1.086 181 L CA 0.934 55.784 54.840 0.017 0.000 0.760 181 L CB -0.256 41.812 42.059 0.015 0.000 0.910 181 L HN 0.192 nan 8.230 nan 0.000 0.437 182 L N -0.339 120.887 121.223 0.005 0.000 2.072 182 L HA -0.179 4.161 4.340 0.001 0.000 0.205 182 L C 2.467 179.334 176.870 -0.006 0.000 1.079 182 L CA 0.930 55.770 54.840 0.000 0.000 0.752 182 L CB -0.336 41.723 42.059 -0.001 0.000 0.906 182 L HN 0.141 nan 8.230 nan 0.000 0.436 183 K N 0.328 120.724 120.400 -0.005 0.000 2.365 183 K HA -0.024 4.296 4.320 0.001 0.000 0.199 183 K C 1.248 177.835 176.600 -0.021 0.000 1.045 183 K CA 0.154 56.434 56.287 -0.012 0.000 0.962 183 K CB -0.174 32.322 32.500 -0.007 0.000 0.759 183 K HN 0.120 nan 8.250 nan 0.000 0.469 184 S N -1.141 114.551 115.700 -0.014 0.000 2.614 184 S HA 0.005 4.476 4.470 0.001 0.000 0.251 184 S C 0.508 175.059 174.600 -0.083 0.000 1.388 184 S CA 0.489 58.673 58.200 -0.026 0.000 0.973 184 S CB 0.322 63.534 63.200 0.020 0.000 0.926 184 S HN 0.288 nan 8.310 nan 0.000 0.580 185 S N 0.331 115.917 115.700 -0.190 0.000 2.960 185 S HA 0.259 4.729 4.470 0.001 0.000 0.256 185 S C -0.881 173.500 174.600 -0.365 0.000 1.017 185 S CA -0.482 57.555 58.200 -0.272 0.000 1.144 185 S CB 0.071 63.073 63.200 -0.331 0.000 1.109 185 S HN 0.702 nan 8.310 nan 0.000 0.638 186 H N 2.116 121.186 119.070 -0.001 0.000 2.466 186 H HA 0.283 4.838 4.556 -0.000 0.000 0.338 186 H C -2.118 173.209 175.328 -0.001 0.000 1.091 186 H CA -1.876 54.171 56.048 -0.001 0.000 1.207 186 H CB 1.403 31.165 29.762 -0.001 0.000 1.466 186 H HN -0.048 nan 8.280 nan 0.000 0.493 187 P HA -0.145 nan 4.420 nan 0.000 0.231 187 P C 0.698 178.030 177.300 0.055 0.000 1.154 187 P CA 1.069 64.207 63.100 0.064 0.000 0.762 187 P CB 0.622 32.353 31.700 0.052 0.000 0.790 188 E N -0.363 119.881 120.200 0.072 0.000 2.340 188 E HA -0.011 4.339 4.350 0.001 0.000 0.198 188 E C 1.500 178.125 176.600 0.041 0.000 0.961 188 E CA 0.455 56.880 56.400 0.043 0.000 0.905 188 E CB -0.189 29.524 29.700 0.023 0.000 0.884 188 E HN 0.368 nan 8.360 nan 0.000 0.491 189 D N 0.719 121.157 120.400 0.063 0.000 2.194 189 D HA -0.090 4.550 4.640 0.001 0.000 0.204 189 D C 2.076 178.395 176.300 0.031 0.000 0.964 189 D CA 0.318 54.347 54.000 0.048 0.000 0.846 189 D CB 0.190 41.029 40.800 0.066 0.000 0.962 189 D HN 0.083 nan 8.370 nan 0.000 0.490 190 L N 1.683 122.924 121.223 0.030 0.000 1.994 190 L HA -0.145 4.195 4.340 0.001 0.000 0.208 190 L C 2.480 179.359 176.870 0.015 0.000 1.071 190 L CA 1.629 56.479 54.840 0.018 0.000 0.745 190 L CB -0.450 41.618 42.059 0.015 0.000 0.892 190 L HN -0.193 nan 8.230 nan 0.000 0.431 191 R N 0.064 120.574 120.500 0.017 0.000 2.133 191 R HA -0.193 4.147 4.340 0.001 0.000 0.247 191 R C 1.976 178.282 176.300 0.010 0.000 1.151 191 R CA 1.969 58.076 56.100 0.013 0.000 0.971 191 R CB -0.737 29.571 30.300 0.013 0.000 0.866 191 R HN 0.535 nan 8.270 nan 0.000 0.447 192 A N 0.277 123.104 122.820 0.012 0.000 1.855 192 A HA 0.146 4.467 4.320 0.001 0.000 0.213 192 A C 2.457 180.046 177.584 0.008 0.000 1.195 192 A CA 1.232 53.275 52.037 0.010 0.000 0.610 192 A CB -1.173 17.834 19.000 0.011 0.000 0.837 192 A HN 0.505 nan 8.150 nan 0.000 0.444 193 A N 0.416 123.242 122.820 0.010 0.000 1.997 193 A HA -0.274 4.047 4.320 0.001 0.000 0.221 193 A C 1.928 179.516 177.584 0.005 0.000 1.172 193 A CA 2.151 54.192 52.037 0.007 0.000 0.645 193 A CB -0.734 18.271 19.000 0.008 0.000 0.813 193 A HN 0.563 nan 8.150 nan 0.000 0.454 194 N N -0.180 118.523 118.700 0.006 0.000 2.062 194 N HA -0.102 4.639 4.740 0.001 0.000 0.191 194 N C 1.654 177.166 175.510 0.003 0.000 1.042 194 N CA 1.562 54.615 53.050 0.004 0.000 0.845 194 N CB -0.412 38.078 38.487 0.004 0.000 1.024 194 N HN 0.546 nan 8.380 nan 0.000 0.424 195 K N 0.834 121.236 120.400 0.004 0.000 2.103 195 K HA -0.092 4.229 4.320 0.001 0.000 0.207 195 K C 2.088 178.689 176.600 0.002 0.000 1.048 195 K CA 0.587 56.875 56.287 0.003 0.000 0.930 195 K CB -0.205 32.297 32.500 0.003 0.000 0.716 195 K HN 0.159 nan 8.250 nan 0.000 0.444 196 L N 0.983 122.208 121.223 0.003 0.000 1.988 196 L HA -0.206 4.134 4.340 0.001 0.000 0.207 196 L C 2.252 179.123 176.870 0.001 0.000 1.071 196 L CA 1.291 56.132 54.840 0.002 0.000 0.744 196 L CB -0.209 41.852 42.059 0.003 0.000 0.893 196 L HN 0.185 nan 8.230 nan 0.000 0.433 197 I N 0.096 120.667 120.570 0.002 0.000 2.118 197 I HA -0.388 3.782 4.170 0.001 0.000 0.241 197 I C 2.614 178.732 176.117 0.000 0.000 1.070 197 I CA 1.630 62.930 61.300 0.001 0.000 1.327 197 I CB -0.431 37.569 38.000 0.001 0.000 1.034 197 I HN 0.279 nan 8.210 nan 0.000 0.405 198 K N 1.831 122.231 120.400 0.001 0.000 2.089 198 K HA -0.267 4.053 4.320 0.001 0.000 0.210 198 K C 1.828 178.428 176.600 -0.000 0.000 1.048 198 K CA 2.431 58.718 56.287 0.000 0.000 0.926 198 K CB -0.390 32.110 32.500 0.001 0.000 0.714 198 K HN 0.672 nan 8.250 nan 0.000 0.448 199 E N -0.277 119.923 120.200 0.000 0.000 2.086 199 E HA -0.117 4.234 4.350 0.001 0.000 0.190 199 E C 2.093 178.692 176.600 -0.001 0.000 0.975 199 E CA 0.990 57.390 56.400 -0.000 0.000 0.813 199 E CB -0.426 29.274 29.700 -0.000 0.000 0.768 199 E HN 0.292 nan 8.360 nan 0.000 0.457 200 M N 1.299 120.898 119.600 -0.001 0.000 2.108 200 M HA -0.145 4.335 4.480 0.001 0.000 0.261 200 M C 2.420 178.720 176.300 -0.002 0.000 1.066 200 M CA 1.231 56.530 55.300 -0.001 0.000 1.107 200 M CB -0.392 32.207 32.600 -0.001 0.000 1.356 200 M HN 0.029 nan 8.290 nan 0.000 0.406 201 V N 0.336 120.250 119.914 -0.001 0.000 2.469 201 V HA -0.283 3.837 4.120 0.001 0.000 0.251 201 V C 2.277 178.370 176.094 -0.002 0.000 1.064 201 V CA 1.845 64.144 62.300 -0.001 0.000 1.066 201 V CB -0.685 31.137 31.823 -0.001 0.000 0.667 201 V HN 0.519 nan 8.190 nan 0.000 0.461 202 Q N -0.486 119.313 119.800 -0.002 0.000 2.049 202 Q HA -0.209 4.131 4.340 0.001 0.000 0.198 202 Q C 2.321 178.319 176.000 -0.003 0.000 0.971 202 Q CA 1.797 57.599 55.803 -0.002 0.000 0.833 202 Q CB -0.130 28.607 28.738 -0.002 0.000 0.896 202 Q HN 0.667 nan 8.270 nan 0.000 0.434 203 E N 0.535 120.733 120.200 -0.003 0.000 2.085 203 E HA -0.207 4.144 4.350 0.001 0.000 0.194 203 E C 1.225 177.822 176.600 -0.004 0.000 0.994 203 E CA 1.477 57.875 56.400 -0.003 0.000 0.801 203 E CB 0.039 29.737 29.700 -0.003 0.000 0.743 203 E HN 0.333 nan 8.360 nan 0.000 0.453 204 D N -0.440 119.958 120.400 -0.003 0.000 2.348 204 D HA -0.122 4.518 4.640 0.001 0.000 0.216 204 D C 1.711 178.009 176.300 -0.004 0.000 0.970 204 D CA 0.570 54.568 54.000 -0.004 0.000 0.889 204 D CB 0.062 40.860 40.800 -0.003 0.000 0.912 204 D HN 0.025 nan 8.370 nan 0.000 0.524 205 Q N 0.896 120.694 119.800 -0.003 0.000 2.089 205 Q HA 0.013 4.353 4.340 0.001 0.000 0.195 205 Q C 1.594 177.591 176.000 -0.004 0.000 0.963 205 Q CA 1.342 57.143 55.803 -0.003 0.000 0.834 205 Q CB 0.155 28.891 28.738 -0.003 0.000 0.906 205 Q HN 0.079 nan 8.270 nan 0.000 0.452 206 K N 0.017 120.414 120.400 -0.004 0.000 2.032 206 K HA -0.135 4.185 4.320 0.001 0.000 0.209 206 K C 2.288 178.884 176.600 -0.006 0.000 1.048 206 K CA 1.347 57.631 56.287 -0.005 0.000 0.927 206 K CB -0.212 32.285 32.500 -0.005 0.000 0.712 206 K HN 0.109 nan 8.250 nan 0.000 0.441 207 R N 0.881 121.378 120.500 -0.006 0.000 2.127 207 R HA -0.134 4.207 4.340 0.001 0.000 0.228 207 R C 2.521 178.817 176.300 -0.007 0.000 1.125 207 R CA 2.143 58.239 56.100 -0.007 0.000 0.904 207 R CB -0.517 29.779 30.300 -0.007 0.000 0.831 207 R HN 0.155 nan 8.270 nan 0.000 0.431 208 M N 0.348 119.945 119.600 -0.006 0.000 2.147 208 M HA -0.306 4.175 4.480 0.001 0.000 0.253 208 M C 2.298 178.594 176.300 -0.006 0.000 1.075 208 M CA 1.874 57.170 55.300 -0.006 0.000 1.085 208 M CB -0.414 32.183 32.600 -0.005 0.000 1.305 208 M HN 0.246 nan 8.290 nan 0.000 0.409 209 E N 0.093 120.289 120.200 -0.006 0.000 2.070 209 E HA -0.226 4.125 4.350 0.001 0.000 0.197 209 E C 1.947 178.542 176.600 -0.007 0.000 1.004 209 E CA 1.479 57.876 56.400 -0.006 0.000 0.805 209 E CB 0.086 29.783 29.700 -0.005 0.000 0.744 209 E HN 0.397 nan 8.360 nan 0.000 0.451 210 K N 0.251 120.646 120.400 -0.009 0.000 1.978 210 K HA -0.177 4.143 4.320 0.001 0.000 0.214 210 K C 2.243 178.837 176.600 -0.011 0.000 1.049 210 K CA 1.661 57.942 56.287 -0.011 0.000 0.939 210 K CB -0.338 32.154 32.500 -0.012 0.000 0.721 210 K HN 0.200 nan 8.250 nan 0.000 0.441 211 I N 1.586 122.150 120.570 -0.011 0.000 2.145 211 I HA -0.369 3.801 4.170 0.001 0.000 0.244 211 I C 2.727 178.838 176.117 -0.010 0.000 1.075 211 I CA 1.856 63.150 61.300 -0.011 0.000 1.332 211 I CB -0.815 37.179 38.000 -0.009 0.000 1.033 211 I HN 0.308 nan 8.210 nan 0.000 0.410 212 S N 0.747 116.442 115.700 -0.008 0.000 2.368 212 S HA -0.255 4.216 4.470 0.001 0.000 0.225 212 S C 2.036 176.631 174.600 -0.008 0.000 1.030 212 S CA 1.345 59.541 58.200 -0.007 0.000 0.999 212 S CB -0.415 62.782 63.200 -0.006 0.000 0.844 212 S HN 0.419 nan 8.310 nan 0.000 0.459 213 K N 1.561 121.956 120.400 -0.009 0.000 2.009 213 K HA -0.190 4.130 4.320 0.001 0.000 0.210 213 K C 2.633 179.227 176.600 -0.010 0.000 1.049 213 K CA 1.617 57.898 56.287 -0.009 0.000 0.929 213 K CB -0.300 32.195 32.500 -0.009 0.000 0.714 213 K HN 0.491 nan 8.250 nan 0.000 0.440 214 R N 0.344 120.836 120.500 -0.013 0.000 2.070 214 R HA -0.122 4.218 4.340 0.001 0.000 0.233 214 R C 2.108 178.401 176.300 -0.012 0.000 1.137 214 R CA 1.780 57.871 56.100 -0.015 0.000 0.945 214 R CB -0.457 29.832 30.300 -0.018 0.000 0.845 214 R HN 0.085 nan 8.270 nan 0.000 0.430 215 V N 1.994 121.902 119.914 -0.011 0.000 2.282 215 V HA -0.323 3.797 4.120 0.001 0.000 0.249 215 V C 1.905 177.993 176.094 -0.008 0.000 1.057 215 V CA 2.480 64.775 62.300 -0.009 0.000 1.032 215 V CB -0.868 30.951 31.823 -0.008 0.000 0.645 215 V HN 0.523 nan 8.190 nan 0.000 0.447 216 N N 0.113 118.808 118.700 -0.008 0.000 2.084 216 N HA -0.161 4.579 4.740 0.001 0.000 0.190 216 N C 1.973 177.478 175.510 -0.009 0.000 1.030 216 N CA 1.226 54.271 53.050 -0.008 0.000 0.849 216 N CB -0.348 38.135 38.487 -0.007 0.000 1.012 216 N HN 0.500 nan 8.380 nan 0.000 0.423 217 A N 1.745 124.560 122.820 -0.009 0.000 1.865 217 A HA -0.157 4.163 4.320 0.001 0.000 0.217 217 A C 2.138 179.716 177.584 -0.010 0.000 1.191 217 A CA 1.227 53.258 52.037 -0.010 0.000 0.623 217 A CB -0.825 18.169 19.000 -0.010 0.000 0.826 217 A HN 0.209 nan 8.150 nan 0.000 0.444 218 I N -0.788 119.776 120.570 -0.010 0.000 2.286 218 I HA -0.211 3.960 4.170 0.001 0.000 0.248 218 I C 2.597 178.709 176.117 -0.008 0.000 1.115 218 I CA 1.401 62.696 61.300 -0.009 0.000 1.392 218 I CB -0.573 37.422 38.000 -0.009 0.000 1.065 218 I HN 0.395 nan 8.210 nan 0.000 0.418 219 E N 1.353 121.548 120.200 -0.008 0.000 2.051 219 E HA -0.211 4.140 4.350 0.001 0.000 0.192 219 E C 2.005 178.601 176.600 -0.007 0.000 0.991 219 E CA 1.393 57.789 56.400 -0.006 0.000 0.799 219 E CB 0.004 29.701 29.700 -0.006 0.000 0.748 219 E HN 0.571 nan 8.360 nan 0.000 0.449 220 E N 0.145 120.340 120.200 -0.009 0.000 2.023 220 E HA -0.168 4.182 4.350 0.001 0.000 0.196 220 E C 2.329 178.922 176.600 -0.013 0.000 1.003 220 E CA 1.564 57.957 56.400 -0.011 0.000 0.809 220 E CB -0.263 29.429 29.700 -0.014 0.000 0.755 220 E HN 0.059 nan 8.360 nan 0.000 0.449 221 V N 2.182 122.088 119.914 -0.013 0.000 2.231 221 V HA -0.375 3.745 4.120 0.001 0.000 0.250 221 V C 1.921 178.009 176.094 -0.010 0.000 1.058 221 V CA 2.491 64.782 62.300 -0.014 0.000 1.022 221 V CB -1.012 30.804 31.823 -0.012 0.000 0.640 221 V HN 0.294 nan 8.190 nan 0.000 0.445 222 N N 0.361 119.057 118.700 -0.006 0.000 2.037 222 N HA -0.248 4.493 4.740 0.001 0.000 0.196 222 N C 1.656 177.166 175.510 -0.001 0.000 1.034 222 N CA 2.006 55.055 53.050 -0.002 0.000 0.861 222 N CB -0.368 38.118 38.487 -0.001 0.000 1.039 222 N HN 0.636 nan 8.380 nan 0.000 0.427 223 N N 0.430 119.129 118.700 -0.003 0.000 2.039 223 N HA -0.102 4.639 4.740 0.001 0.000 0.193 223 N C 1.258 176.766 175.510 -0.003 0.000 1.044 223 N CA 1.220 54.269 53.050 -0.002 0.000 0.847 223 N CB -0.190 38.295 38.487 -0.003 0.000 1.030 223 N HN 0.345 nan 8.380 nan 0.000 0.422 224 N N 0.604 119.299 118.700 -0.009 0.000 2.104 224 N HA -0.144 4.596 4.740 0.001 0.000 0.190 224 N C 1.700 177.206 175.510 -0.006 0.000 1.024 224 N CA 0.807 53.850 53.050 -0.013 0.000 0.853 224 N CB -0.166 38.305 38.487 -0.026 0.000 1.008 224 N HN -0.011 nan 8.380 nan 0.000 0.424 225 V N 1.802 121.714 119.914 -0.003 0.000 2.214 225 V HA -0.319 3.801 4.120 0.001 0.000 0.247 225 V C 2.222 178.326 176.094 0.016 0.000 1.051 225 V CA 1.825 64.129 62.300 0.007 0.000 1.003 225 V CB -0.609 31.219 31.823 0.009 0.000 0.635 225 V HN 0.275 nan 8.190 nan 0.000 0.447 226 K N -0.635 119.773 120.400 0.014 0.000 2.052 226 K HA -0.279 4.041 4.320 0.001 0.000 0.215 226 K C 2.051 178.663 176.600 0.020 0.000 1.053 226 K CA 2.033 58.330 56.287 0.017 0.000 0.934 226 K CB -0.595 31.912 32.500 0.012 0.000 0.717 226 K HN 0.265 nan 8.250 nan 0.000 0.450 227 L N 1.278 122.510 121.223 0.015 0.000 1.955 227 L HA -0.189 4.151 4.340 0.001 0.000 0.213 227 L C 2.136 179.022 176.870 0.027 0.000 1.072 227 L CA 1.541 56.391 54.840 0.017 0.000 0.755 227 L CB -0.938 41.126 42.059 0.008 0.000 0.888 227 L HN 0.179 nan 8.230 nan 0.000 0.432 228 L N -0.749 120.489 121.223 0.025 0.000 2.012 228 L HA -0.223 4.118 4.340 0.001 0.000 0.210 228 L C 2.377 179.290 176.870 0.071 0.000 1.073 228 L CA 2.611 57.477 54.840 0.043 0.000 0.748 228 L CB -1.283 40.793 42.059 0.029 0.000 0.891 228 L HN 0.431 nan 8.230 nan 0.000 0.431 229 T N -0.499 114.092 114.554 0.061 0.000 2.653 229 T HA -0.321 4.030 4.350 0.001 0.000 0.268 229 T C 1.693 176.431 174.700 0.062 0.000 1.035 229 T CA 1.912 64.052 62.100 0.066 0.000 1.154 229 T CB -0.335 68.561 68.868 0.048 0.000 0.862 229 T HN 0.589 nan 8.240 nan 0.000 0.441 230 E N 0.462 120.692 120.200 0.049 0.000 2.023 230 E HA -0.172 4.178 4.350 0.001 0.000 0.196 230 E C 2.289 178.923 176.600 0.057 0.000 1.003 230 E CA 1.289 57.716 56.400 0.045 0.000 0.809 230 E CB -0.224 29.496 29.700 0.033 0.000 0.755 230 E HN 0.450 nan 8.360 nan 0.000 0.449 231 M N 0.083 119.720 119.600 0.062 0.000 2.180 231 M HA -0.241 4.240 4.480 0.001 0.000 0.260 231 M C 2.389 178.755 176.300 0.110 0.000 1.071 231 M CA 1.856 57.202 55.300 0.076 0.000 1.096 231 M CB -0.410 32.233 32.600 0.073 0.000 1.276 231 M HN 0.116 nan 8.290 nan 0.000 0.426 232 V N 0.490 120.487 119.914 0.138 0.000 2.357 232 V HA -0.364 3.757 4.120 0.001 0.000 0.257 232 V C 2.454 178.619 176.094 0.119 0.000 1.082 232 V CA 1.781 64.180 62.300 0.164 0.000 1.078 232 V CB -0.709 31.223 31.823 0.181 0.000 0.663 232 V HN 0.520 nan 8.190 nan 0.000 0.455 233 M N -0.844 118.809 119.600 0.088 0.000 2.254 233 M HA -0.052 4.428 4.480 0.001 0.000 0.265 233 M C 2.329 178.667 176.300 0.063 0.000 1.066 233 M CA 1.360 56.696 55.300 0.060 0.000 1.123 233 M CB -1.285 31.343 32.600 0.046 0.000 1.388 233 M HN 0.369 nan 8.290 nan 0.000 0.425 234 S N -0.668 115.081 115.700 0.081 0.000 2.447 234 S HA -0.141 4.330 4.470 0.001 0.000 0.233 234 S C 1.195 175.871 174.600 0.127 0.000 1.006 234 S CA 0.921 59.170 58.200 0.081 0.000 0.957 234 S CB -0.469 62.773 63.200 0.071 0.000 0.773 234 S HN 0.495 nan 8.310 nan 0.000 0.507 235 H N 0.928 120.008 119.070 0.016 0.000 2.540 235 H HA 0.483 5.040 4.556 0.001 0.000 0.264 235 H C 0.288 175.616 175.328 -0.001 0.000 1.427 235 H CA -0.593 55.459 56.048 0.007 0.000 1.103 235 H CB -0.478 29.290 29.762 0.009 0.000 1.572 235 H HN -0.002 nan 8.280 nan 0.000 0.511 236 S N 0.142 115.807 115.700 -0.059 0.000 2.593 236 S HA 0.102 4.572 4.470 0.001 0.000 0.236 236 S C 0.912 175.453 174.600 -0.099 0.000 0.991 236 S CA 0.052 58.190 58.200 -0.102 0.000 0.963 236 S CB 0.389 63.566 63.200 -0.038 0.000 0.865 236 S HN 0.755 nan 8.310 nan 0.000 0.488 237 Q N -0.519 119.227 119.800 -0.091 0.000 1.381 237 Q HA 0.022 4.362 4.340 0.001 0.000 0.121 237 Q C -0.317 175.674 176.000 -0.015 0.000 0.702 237 Q CA 0.352 56.120 55.803 -0.058 0.000 0.582 237 Q CB -0.228 28.489 28.738 -0.035 0.000 1.014 237 Q HN 0.421 nan 8.270 nan 0.000 0.324 238 G N 0.024 108.836 108.800 0.020 0.000 1.788 238 G HA2 0.518 4.478 3.960 0.001 0.000 0.267 238 G HA3 0.518 4.478 3.960 0.001 0.000 0.267 238 G C -0.335 174.612 174.900 0.078 0.000 1.786 238 G CA 0.292 45.424 45.100 0.054 0.000 0.915 238 G HN 0.657 nan 8.290 nan 0.000 0.625 239 G N 0.224 109.094 108.800 0.116 0.000 2.350 239 G HA2 0.661 4.622 3.960 0.001 0.000 0.282 239 G HA3 0.661 4.622 3.960 0.001 0.000 0.282 239 G C 0.267 175.216 174.900 0.082 0.000 1.314 239 G CA 1.307 46.461 45.100 0.089 0.000 0.915 239 G HN 2.667 nan 8.290 nan 0.000 0.499 240 A N -1.461 121.377 122.820 0.029 0.000 1.507 240 A HA 0.385 4.705 4.320 0.001 0.000 0.191 240 A C 1.026 178.552 177.584 -0.097 0.000 1.258 240 A CA 1.323 53.331 52.037 -0.049 0.000 0.630 240 A CB -1.233 17.697 19.000 -0.117 0.000 1.129 240 A HN 2.631 nan 8.150 nan 0.000 0.175 241 A N 3.298 126.084 122.820 -0.057 0.000 2.512 241 A HA 0.516 4.837 4.320 0.001 0.000 0.278 241 A C 1.298 178.830 177.584 -0.087 0.000 1.128 241 A CA 0.853 52.858 52.037 -0.052 0.000 0.818 241 A CB -0.713 18.269 19.000 -0.030 0.000 1.044 241 A HN 2.487 nan 8.150 nan 0.000 0.526 242 A N 3.020 125.777 122.820 -0.105 0.000 2.901 242 A HA 0.441 4.762 4.320 0.001 0.000 0.289 242 A C 1.544 179.087 177.584 -0.069 0.000 1.779 242 A CA 0.932 52.895 52.037 -0.123 0.000 1.352 242 A CB -1.147 17.802 19.000 -0.087 0.000 1.008 242 A HN 2.368 nan 8.150 nan 0.000 0.596 243 G N -0.167 108.595 108.800 -0.063 0.000 3.876 243 G HA2 -0.139 3.821 3.960 0.001 0.000 0.203 243 G HA3 -0.139 3.821 3.960 0.001 0.000 0.203 243 G C 1.269 176.155 174.900 -0.023 0.000 1.162 243 G CA 0.635 45.715 45.100 -0.033 0.000 0.903 243 G HN 1.067 nan 8.290 nan 0.000 0.390 244 S N 0.008 115.693 115.700 -0.025 0.000 2.517 244 S HA 0.357 4.828 4.470 0.001 0.000 0.214 244 S C 1.893 176.483 174.600 -0.017 0.000 0.991 244 S CA 1.652 59.843 58.200 -0.016 0.000 0.906 244 S CB 0.070 63.263 63.200 -0.013 0.000 0.789 244 S HN 0.731 nan 8.310 nan 0.000 0.513 245 S N 0.093 115.775 115.700 -0.031 0.000 2.599 245 S HA 0.251 4.721 4.470 0.001 0.000 0.236 245 S C 1.431 176.012 174.600 -0.032 0.000 1.077 245 S CA 0.143 58.325 58.200 -0.030 0.000 0.906 245 S CB -0.283 62.889 63.200 -0.048 0.000 0.804 245 S HN 0.333 nan 8.310 nan 0.000 0.497 246 E N 1.585 121.748 120.200 -0.062 0.000 2.338 246 E HA -0.008 4.343 4.350 0.001 0.000 0.197 246 E C 1.209 177.819 176.600 0.017 0.000 1.007 246 E CA 0.890 57.260 56.400 -0.051 0.000 0.849 246 E CB -0.095 29.552 29.700 -0.088 0.000 0.774 246 E HN 0.553 nan 8.360 nan 0.000 0.506 247 D N -1.365 119.041 120.400 0.009 0.000 2.320 247 D HA -0.046 4.594 4.640 0.001 0.000 0.228 247 D C 1.706 178.020 176.300 0.023 0.000 0.978 247 D CA 0.293 54.306 54.000 0.022 0.000 0.905 247 D CB -0.094 40.711 40.800 0.010 0.000 1.051 247 D HN 0.123 nan 8.370 nan 0.000 0.471 248 L N 0.612 121.842 121.223 0.013 0.000 2.034 248 L HA -0.249 4.091 4.340 0.001 0.000 0.217 248 L C 2.242 179.115 176.870 0.005 0.000 1.077 248 L CA 1.884 56.728 54.840 0.007 0.000 0.769 248 L CB -0.629 41.434 42.059 0.006 0.000 0.890 248 L HN 0.176 nan 8.230 nan 0.000 0.435 249 M N -0.919 118.696 119.600 0.025 0.000 2.115 249 M HA -0.331 4.150 4.480 0.001 0.000 0.258 249 M C 2.369 178.618 176.300 -0.085 0.000 1.071 249 M CA 2.441 57.748 55.300 0.013 0.000 1.100 249 M CB -0.714 31.990 32.600 0.173 0.000 1.292 249 M HN 0.263 nan 8.290 nan 0.000 0.415 250 K N 0.147 120.562 120.400 0.025 0.000 2.127 250 K HA -0.246 4.074 4.320 0.001 0.000 0.212 250 K C 1.797 178.401 176.600 0.006 0.000 1.050 250 K CA 1.751 58.056 56.287 0.030 0.000 0.929 250 K CB -0.040 32.523 32.500 0.104 0.000 0.715 250 K HN 0.278 nan 8.250 nan 0.000 0.457 251 E N 0.404 120.605 120.200 0.002 0.000 2.112 251 E HA -0.128 4.222 4.350 0.001 0.000 0.190 251 E C 2.035 178.619 176.600 -0.027 0.000 0.979 251 E CA 0.526 56.925 56.400 -0.001 0.000 0.814 251 E CB -0.141 29.559 29.700 0.000 0.000 0.762 251 E HN 0.206 nan 8.360 nan 0.000 0.460 252 L N 0.490 121.685 121.223 -0.047 0.000 1.994 252 L HA -0.197 4.144 4.340 0.001 0.000 0.208 252 L C 2.352 179.165 176.870 -0.095 0.000 1.071 252 L CA 1.610 56.413 54.840 -0.062 0.000 0.745 252 L CB -1.074 40.952 42.059 -0.055 0.000 0.892 252 L HN 0.148 nan 8.230 nan 0.000 0.431 253 Y N 0.365 120.469 120.300 -0.327 0.000 1.956 253 Y HA -0.434 4.116 4.550 0.001 0.000 0.258 253 Y C 2.745 178.524 175.900 -0.201 0.000 1.152 253 Y CA 2.458 60.318 58.100 -0.400 0.000 1.093 253 Y CB -0.721 37.217 38.460 -0.870 0.000 0.945 253 Y HN 0.290 nan 8.280 nan 0.000 0.488 254 Q N -0.603 119.153 119.800 -0.073 0.000 2.224 254 Q HA -0.358 3.982 4.340 0.001 0.000 0.213 254 Q C 2.350 178.244 176.000 -0.178 0.000 0.998 254 Q CA 2.398 58.126 55.803 -0.125 0.000 0.895 254 Q CB -0.316 28.438 28.738 0.026 0.000 0.926 254 Q HN 0.354 nan 8.270 nan 0.000 0.417 255 R N -0.205 120.215 120.500 -0.132 0.000 2.096 255 R HA -0.101 4.239 4.340 0.001 0.000 0.235 255 R C 2.014 178.231 176.300 -0.139 0.000 1.127 255 R CA 1.677 57.713 56.100 -0.106 0.000 0.968 255 R CB -0.686 29.571 30.300 -0.072 0.000 0.861 255 R HN 0.342 nan 8.270 nan 0.000 0.440 256 C N 0.563 119.742 119.300 -0.200 0.000 2.436 256 C HA -0.018 4.442 4.460 0.001 0.000 0.277 256 C C 2.387 177.243 174.990 -0.222 0.000 1.241 256 C CA 0.576 59.476 59.018 -0.196 0.000 1.721 256 C CB -0.737 26.872 27.740 -0.219 0.000 2.043 256 C HN 0.512 nan 8.230 nan 0.000 0.472 257 E N 0.716 120.701 120.200 -0.359 0.000 2.070 257 E HA -0.237 4.114 4.350 0.001 0.000 0.197 257 E C 2.167 178.678 176.600 -0.149 0.000 1.004 257 E CA 1.176 57.406 56.400 -0.284 0.000 0.805 257 E CB -0.564 28.928 29.700 -0.345 0.000 0.744 257 E HN 0.582 nan 8.360 nan 0.000 0.451 258 R N -0.162 120.260 120.500 -0.131 0.000 2.200 258 R HA -0.065 4.276 4.340 0.001 0.000 0.234 258 R C 2.289 178.556 176.300 -0.054 0.000 1.127 258 R CA 1.213 57.268 56.100 -0.075 0.000 0.989 258 R CB -0.011 30.250 30.300 -0.065 0.000 0.869 258 R HN 0.192 nan 8.270 nan 0.000 0.459 259 M N -0.882 118.680 119.600 -0.063 0.000 2.435 259 M HA -0.013 4.467 4.480 0.001 0.000 0.265 259 M C 1.859 178.151 176.300 -0.014 0.000 1.104 259 M CA 0.551 55.830 55.300 -0.036 0.000 1.140 259 M CB -0.017 32.558 32.600 -0.042 0.000 1.372 259 M HN -0.001 nan 8.290 nan 0.000 0.456 260 R N 0.792 121.278 120.500 -0.023 0.000 2.162 260 R HA -0.188 4.153 4.340 0.001 0.000 0.245 260 R C -0.486 175.846 176.300 0.054 0.000 1.129 260 R CA 2.021 58.127 56.100 0.011 0.000 0.940 260 R CB -2.438 27.856 30.300 -0.010 0.000 0.875 260 R HN 0.257 nan 8.270 nan 0.000 0.437 261 P HA -0.145 nan 4.420 nan 0.000 0.215 261 P C 1.338 178.696 177.300 0.096 0.000 1.163 261 P CA 2.252 65.388 63.100 0.060 0.000 0.894 261 P CB -0.305 31.406 31.700 0.018 0.000 0.791 262 T N -0.864 113.720 114.554 0.051 0.000 2.720 262 T HA -0.163 4.188 4.350 0.001 0.000 0.268 262 T C 1.681 176.407 174.700 0.043 0.000 1.037 262 T CA 1.086 63.209 62.100 0.040 0.000 1.144 262 T CB -1.045 67.831 68.868 0.013 0.000 0.864 262 T HN -0.106 nan 8.240 nan 0.000 0.444 263 L N 0.402 121.652 121.223 0.045 0.000 1.994 263 L HA 0.103 4.443 4.340 0.001 0.000 0.208 263 L C 2.197 179.083 176.870 0.027 0.000 1.071 263 L CA 1.262 56.119 54.840 0.028 0.000 0.745 263 L CB -1.596 40.481 42.059 0.030 0.000 0.892 263 L HN 0.236 nan 8.230 nan 0.000 0.431 264 F N 0.882 120.823 119.950 -0.014 0.000 2.120 264 F HA -0.268 4.259 4.527 0.001 0.000 0.300 264 F C 2.568 178.363 175.800 -0.009 0.000 1.095 264 F CA 1.575 59.568 58.000 -0.011 0.000 1.249 264 F CB -0.114 38.880 39.000 -0.011 0.000 0.995 264 F HN 0.075 nan 8.300 nan 0.000 0.480 265 R N -0.451 120.114 120.500 0.109 0.000 2.148 265 R HA -0.098 4.243 4.340 0.001 0.000 0.223 265 R C 2.014 178.270 176.300 -0.074 0.000 1.088 265 R CA 0.876 56.996 56.100 0.034 0.000 0.985 265 R CB -0.829 29.526 30.300 0.091 0.000 0.880 265 R HN 0.315 nan 8.270 nan 0.000 0.451 266 L N 1.265 122.447 121.223 -0.069 0.000 2.027 266 L HA -0.041 4.300 4.340 0.001 0.000 0.206 266 L C 2.435 179.234 176.870 -0.119 0.000 1.074 266 L CA 1.770 56.568 54.840 -0.071 0.000 0.745 266 L CB -1.077 40.955 42.059 -0.045 0.000 0.898 266 L HN 0.132 nan 8.230 nan 0.000 0.433 267 A N -1.539 121.168 122.820 -0.188 0.000 1.883 267 A HA -0.214 4.106 4.320 0.001 0.000 0.217 267 A C 2.395 179.836 177.584 -0.239 0.000 1.186 267 A CA 2.048 53.955 52.037 -0.218 0.000 0.624 267 A CB -0.893 17.929 19.000 -0.297 0.000 0.822 267 A HN 0.493 nan 8.150 nan 0.000 0.444 268 S N -0.285 115.214 115.700 -0.335 0.000 2.402 268 S HA -0.178 4.292 4.470 0.001 0.000 0.233 268 S C 1.636 176.163 174.600 -0.122 0.000 1.030 268 S CA 1.612 59.666 58.200 -0.245 0.000 1.003 268 S CB -0.325 62.741 63.200 -0.223 0.000 0.813 268 S HN 0.701 nan 8.310 nan 0.000 0.477 269 D N 0.750 121.091 120.400 -0.099 0.000 2.346 269 D HA 0.028 4.669 4.640 0.001 0.000 0.206 269 D C 0.073 176.341 176.300 -0.054 0.000 1.001 269 D CA 0.436 54.401 54.000 -0.058 0.000 0.871 269 D CB 0.020 40.796 40.800 -0.041 0.000 0.943 269 D HN 0.190 nan 8.370 nan 0.000 0.518 270 T N 1.227 115.741 114.554 -0.067 0.000 3.945 270 T HA 0.149 4.499 4.350 0.001 0.000 0.306 270 T C 0.687 175.355 174.700 -0.053 0.000 1.475 270 T CA -0.108 61.959 62.100 -0.055 0.000 1.177 270 T CB 0.190 69.023 68.868 -0.058 0.000 1.272 270 T HN 0.125 nan 8.240 nan 0.000 0.930 271 E N 1.224 121.399 120.200 -0.043 0.000 2.474 271 E HA -0.020 4.330 4.350 0.001 0.000 0.195 271 E C 1.120 177.703 176.600 -0.027 0.000 1.039 271 E CA 0.172 56.550 56.400 -0.037 0.000 0.881 271 E CB 0.323 30.005 29.700 -0.032 0.000 0.970 271 E HN 0.650 nan 8.360 nan 0.000 0.486 272 D N 0.164 120.549 120.400 -0.025 0.000 2.469 272 D HA -0.016 4.625 4.640 0.001 0.000 0.215 272 D C 0.105 176.394 176.300 -0.018 0.000 1.154 272 D CA -0.102 53.886 54.000 -0.019 0.000 0.832 272 D CB 0.131 40.921 40.800 -0.016 0.000 1.008 272 D HN -0.062 nan 8.370 nan 0.000 0.506 273 N N 1.030 119.717 118.700 -0.022 0.000 2.827 273 N HA 0.044 4.785 4.740 0.001 0.000 0.240 273 N C -0.341 175.156 175.510 -0.022 0.000 1.352 273 N CA -0.224 52.815 53.050 -0.019 0.000 0.760 273 N CB 1.255 39.731 38.487 -0.018 0.000 1.426 273 N HN -0.349 nan 8.380 nan 0.000 0.561 274 D N 0.966 121.353 120.400 -0.020 0.000 2.280 274 D HA -0.187 4.453 4.640 0.001 0.000 0.206 274 D C 1.208 177.497 176.300 -0.019 0.000 0.988 274 D CA 1.186 55.174 54.000 -0.021 0.000 0.886 274 D CB 0.404 41.193 40.800 -0.017 0.000 0.914 274 D HN 0.750 nan 8.370 nan 0.000 0.473 275 E N -0.161 120.029 120.200 -0.016 0.000 2.047 275 E HA -0.085 4.265 4.350 0.001 0.000 0.191 275 E C 2.007 178.597 176.600 -0.016 0.000 0.987 275 E CA 1.081 57.473 56.400 -0.014 0.000 0.799 275 E CB 0.007 29.700 29.700 -0.011 0.000 0.752 275 E HN 0.226 nan 8.360 nan 0.000 0.449 276 A N 1.146 123.955 122.820 -0.019 0.000 1.855 276 A HA -0.145 4.176 4.320 0.001 0.000 0.215 276 A C 2.223 179.791 177.584 -0.026 0.000 1.191 276 A CA 1.114 53.138 52.037 -0.021 0.000 0.613 276 A CB -0.950 18.037 19.000 -0.022 0.000 0.829 276 A HN 0.406 nan 8.150 nan 0.000 0.442 277 L N -0.507 120.696 121.223 -0.032 0.000 2.034 277 L HA -0.330 4.011 4.340 0.001 0.000 0.217 277 L C 2.785 179.634 176.870 -0.035 0.000 1.077 277 L CA 2.047 56.862 54.840 -0.042 0.000 0.769 277 L CB -0.453 41.580 42.059 -0.044 0.000 0.890 277 L HN 0.453 nan 8.230 nan 0.000 0.435 278 A N -0.598 122.206 122.820 -0.026 0.000 1.933 278 A HA -0.237 4.084 4.320 0.001 0.000 0.218 278 A C 1.932 179.506 177.584 -0.016 0.000 1.175 278 A CA 1.708 53.734 52.037 -0.019 0.000 0.628 278 A CB -0.441 18.550 19.000 -0.014 0.000 0.814 278 A HN 0.637 nan 8.150 nan 0.000 0.444 279 E N -0.003 120.187 120.200 -0.017 0.000 2.077 279 E HA -0.142 4.209 4.350 0.001 0.000 0.193 279 E C 1.819 178.410 176.600 -0.015 0.000 0.989 279 E CA 1.305 57.697 56.400 -0.013 0.000 0.800 279 E CB -0.345 29.347 29.700 -0.013 0.000 0.746 279 E HN 0.703 nan 8.360 nan 0.000 0.452 280 I N 1.117 121.674 120.570 -0.022 0.000 2.264 280 I HA -0.281 3.889 4.170 0.001 0.000 0.248 280 I C 2.259 178.363 176.117 -0.021 0.000 1.111 280 I CA 1.049 62.333 61.300 -0.026 0.000 1.382 280 I CB -0.354 37.621 38.000 -0.042 0.000 1.060 280 I HN 0.136 nan 8.210 nan 0.000 0.418 281 L N -0.051 121.160 121.223 -0.021 0.000 2.095 281 L HA -0.177 4.164 4.340 0.001 0.000 0.204 281 L C 2.694 179.563 176.870 -0.002 0.000 1.080 281 L CA 1.148 55.981 54.840 -0.011 0.000 0.759 281 L CB -0.687 41.364 42.059 -0.013 0.000 0.914 281 L HN 0.313 nan 8.230 nan 0.000 0.439 282 Q N 0.506 120.303 119.800 -0.004 0.000 2.030 282 Q HA -0.260 4.080 4.340 0.001 0.000 0.204 282 Q C 2.325 178.327 176.000 0.003 0.000 0.986 282 Q CA 2.097 57.901 55.803 0.001 0.000 0.843 282 Q CB -0.125 28.613 28.738 -0.001 0.000 0.904 282 Q HN 0.478 nan 8.270 nan 0.000 0.420 283 A N 1.186 124.006 122.820 -0.001 0.000 1.881 283 A HA -0.358 3.963 4.320 0.001 0.000 0.219 283 A C 1.823 179.409 177.584 0.003 0.000 1.215 283 A CA 2.264 54.301 52.037 -0.001 0.000 0.648 283 A CB -1.428 17.569 19.000 -0.005 0.000 0.832 283 A HN 0.713 nan 8.150 nan 0.000 0.455 284 N N -0.973 117.730 118.700 0.006 0.000 2.166 284 N HA -0.178 4.562 4.740 0.001 0.000 0.186 284 N C 1.195 176.716 175.510 0.018 0.000 1.019 284 N CA 1.270 54.329 53.050 0.015 0.000 0.856 284 N CB -0.128 38.375 38.487 0.027 0.000 0.993 284 N HN 0.500 nan 8.380 nan 0.000 0.426 285 D N 0.449 120.859 120.400 0.017 0.000 2.078 285 D HA -0.158 4.482 4.640 0.001 0.000 0.193 285 D C 1.401 177.712 176.300 0.019 0.000 0.990 285 D CA 1.221 55.233 54.000 0.020 0.000 0.827 285 D CB -0.851 39.959 40.800 0.017 0.000 0.975 285 D HN 0.426 nan 8.370 nan 0.000 0.451 286 N N 0.522 119.232 118.700 0.016 0.000 2.091 286 N HA -0.180 4.560 4.740 0.001 0.000 0.193 286 N C 1.763 177.283 175.510 0.017 0.000 1.021 286 N CA 0.561 53.621 53.050 0.017 0.000 0.862 286 N CB -0.194 38.300 38.487 0.012 0.000 1.018 286 N HN 0.022 nan 8.380 nan 0.000 0.429 287 L N 1.209 122.437 121.223 0.009 0.000 1.989 287 L HA -0.154 4.186 4.340 0.001 0.000 0.211 287 L C 1.950 178.824 176.870 0.006 0.000 1.071 287 L CA 1.932 56.772 54.840 -0.000 0.000 0.749 287 L CB -1.301 40.754 42.059 -0.008 0.000 0.890 287 L HN 0.157 nan 8.230 nan 0.000 0.431 288 T N -0.776 113.787 114.554 0.016 0.000 2.777 288 T HA -0.219 4.132 4.350 0.001 0.000 0.266 288 T C 1.732 176.459 174.700 0.045 0.000 1.040 288 T CA 1.416 63.531 62.100 0.027 0.000 1.141 288 T CB -0.158 68.728 68.868 0.029 0.000 0.868 288 T HN 0.485 nan 8.240 nan 0.000 0.444 289 Q N 0.489 120.313 119.800 0.041 0.000 2.045 289 Q HA -0.160 4.181 4.340 0.001 0.000 0.206 289 Q C 2.426 178.467 176.000 0.068 0.000 0.991 289 Q CA 1.858 57.690 55.803 0.049 0.000 0.851 289 Q CB -0.474 28.286 28.738 0.038 0.000 0.911 289 Q HN 0.397 nan 8.270 nan 0.000 0.418 290 V N 0.657 120.612 119.914 0.068 0.000 2.407 290 V HA -0.224 3.896 4.120 0.001 0.000 0.248 290 V C 2.115 178.306 176.094 0.161 0.000 1.055 290 V CA 1.667 64.025 62.300 0.098 0.000 1.049 290 V CB -0.385 31.485 31.823 0.077 0.000 0.662 290 V HN 0.458 nan 8.190 nan 0.000 0.455 291 I N 0.551 121.206 120.570 0.142 0.000 2.423 291 I HA -0.164 4.006 4.170 0.001 0.000 0.254 291 I C 1.162 177.451 176.117 0.286 0.000 1.151 291 I CA 1.292 62.736 61.300 0.240 0.000 1.421 291 I CB -0.442 37.609 38.000 0.086 0.000 1.079 291 I HN 0.373 nan 8.210 nan 0.000 0.431 292 N N 0.847 119.648 118.700 0.169 0.000 2.714 292 N HA 0.163 4.904 4.740 0.001 0.000 0.298 292 N C 0.495 176.068 175.510 0.107 0.000 1.298 292 N CA 0.215 53.342 53.050 0.128 0.000 1.007 292 N CB 1.218 39.755 38.487 0.084 0.000 1.318 292 N HN 0.209 nan 8.380 nan 0.000 0.516 293 L N -1.085 120.223 121.223 0.142 0.000 4.117 293 L HA 0.174 4.514 4.340 0.001 0.000 0.403 293 L C 0.812 177.760 176.870 0.131 0.000 1.051 293 L CA 0.221 55.126 54.840 0.108 0.000 1.521 293 L CB -0.256 41.866 42.059 0.104 0.000 1.894 293 L HN 0.031 nan 8.230 nan 0.000 0.632 294 Y N 0.313 120.651 120.300 0.063 0.000 2.389 294 Y HA 0.181 4.732 4.550 0.001 0.000 0.292 294 Y C 2.081 177.934 175.900 -0.077 0.000 1.117 294 Y CA 1.537 59.640 58.100 0.005 0.000 1.195 294 Y CB 0.280 38.770 38.460 0.050 0.000 1.076 294 Y HN 0.019 nan 8.280 nan 0.000 0.548 295 K N 0.213 120.646 120.400 0.056 0.000 2.155 295 K HA -0.142 4.178 4.320 0.001 0.000 0.203 295 K C 1.800 178.357 176.600 -0.071 0.000 1.052 295 K CA 1.036 57.301 56.287 -0.036 0.000 0.948 295 K CB 0.044 32.605 32.500 0.103 0.000 0.728 295 K HN 0.431 nan 8.250 nan 0.000 0.448 296 Q N 0.873 120.655 119.800 -0.029 0.000 2.495 296 Q HA -0.011 4.329 4.340 0.001 0.000 0.556 296 Q C 1.807 177.760 176.000 -0.077 0.000 1.059 296 Q CA 0.208 55.989 55.803 -0.037 0.000 0.593 296 Q CB -0.147 28.589 28.738 -0.003 0.000 4.372 296 Q HN 0.071 nan 8.270 nan 0.000 0.292 297 L N 0.393 121.581 121.223 -0.058 0.000 2.156 297 L HA -0.387 3.954 4.340 0.001 0.000 0.248 297 L C 2.450 179.247 176.870 -0.122 0.000 1.108 297 L CA 2.345 57.138 54.840 -0.078 0.000 0.842 297 L CB -1.604 40.420 42.059 -0.058 0.000 0.950 297 L HN 0.571 nan 8.230 nan 0.000 0.441 298 V N -2.068 117.763 119.914 -0.139 0.000 2.294 298 V HA -0.305 3.815 4.120 0.001 0.000 0.203 298 V C 2.175 178.116 176.094 -0.255 0.000 0.919 298 V CA 1.346 63.541 62.300 -0.176 0.000 1.028 298 V CB -0.995 30.720 31.823 -0.180 0.000 0.668 298 V HN 0.453 nan 8.190 nan 0.000 0.491 299 R N 1.535 121.743 120.500 -0.487 0.000 2.459 299 R HA -0.121 4.219 4.340 0.001 0.000 0.235 299 R C 1.945 178.096 176.300 -0.248 0.000 1.178 299 R CA 1.258 57.094 56.100 -0.441 0.000 1.072 299 R CB -1.427 28.433 30.300 -0.733 0.000 0.829 299 R HN 0.882 nan 8.270 nan 0.000 0.492 300 G N -0.399 108.286 108.800 -0.191 0.000 2.645 300 G HA2 -0.075 3.886 3.960 0.001 0.000 0.207 300 G HA3 -0.075 3.886 3.960 0.001 0.000 0.207 300 G C 1.103 175.950 174.900 -0.089 0.000 1.145 300 G CA -0.202 44.828 45.100 -0.118 0.000 0.831 300 G HN 0.281 nan 8.290 nan 0.000 0.563 301 E N 0.068 120.213 120.200 -0.092 0.000 1.999 301 E HA 0.311 4.661 4.350 0.001 0.000 0.198 301 E C 0.369 176.932 176.600 -0.062 0.000 0.960 301 E CA 0.541 56.897 56.400 -0.073 0.000 0.870 301 E CB -0.011 29.640 29.700 -0.082 0.000 0.827 301 E HN 0.137 nan 8.360 nan 0.000 0.511 302 E N 0.000 120.164 120.200 -0.061 0.000 2.725 302 E HA 0.000 4.350 4.350 0.001 0.000 0.291 302 E CA 0.000 56.378 56.400 -0.037 0.000 0.976 302 E CB 0.000 29.679 29.700 -0.035 0.000 0.812 302 E HN 0.000 nan 8.360 nan 0.000 0.440