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 1zx4_1_A DATA FIRST_RESID 146 DATA SEQUENCE ALQHSIREIG LRLXRXKNDG XSQKDIAAKE GLSQAKVTRA LQAASAPEEL DATA SEQUENCE VALFPVQSEL TFSDYKTLCA VGDEXGNKNL EFDQLIQNIS PEINDILSIX DATA SEQUENCE EXAEDEVKNK ILRLITKEAS LLTDKGSKDK SVVTELWKFE DKDRFARKRV DATA SEQUENCE KGRAFSYEFN RLSKELQEEL DRXIGHILRK S 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 146 A HA 0.000 nan 4.320 nan 0.000 0.244 146 A C 0.000 177.586 177.584 0.003 0.000 1.274 146 A CA 0.000 52.039 52.037 0.003 0.000 0.836 146 A CB 0.000 19.001 19.000 0.002 0.000 0.831 147 L N -0.444 120.774 121.223 -0.008 0.000 2.642 147 L HA 0.084 4.426 4.340 0.002 0.000 0.233 147 L C 2.246 179.087 176.870 -0.048 0.000 1.077 147 L CA 0.958 55.789 54.840 -0.015 0.000 0.879 147 L CB 0.166 42.213 42.059 -0.020 0.000 1.151 147 L HN 0.508 nan 8.230 nan 0.000 0.495 148 Q N 0.649 120.400 119.800 -0.080 0.000 2.268 148 Q HA -0.188 4.154 4.340 0.002 0.000 0.213 148 Q C 0.148 175.892 176.000 -0.428 0.000 0.995 148 Q CA 1.671 57.343 55.803 -0.218 0.000 0.901 148 Q CB -0.049 28.587 28.738 -0.170 0.000 0.921 148 Q HN 0.334 nan 8.270 nan 0.000 0.421 149 H N -0.595 118.481 119.070 0.009 0.000 2.600 149 H HA 0.301 4.859 4.556 0.002 0.000 0.357 149 H C -0.548 174.788 175.328 0.013 0.000 1.106 149 H CA -0.103 55.953 56.048 0.013 0.000 1.193 149 H CB 1.605 31.373 29.762 0.012 0.000 1.594 149 H HN 0.262 nan 8.280 nan 0.000 0.526 150 S N 1.897 117.710 115.700 0.187 0.000 3.508 150 S HA -0.210 4.261 4.470 0.002 0.000 0.422 150 S C 1.662 176.294 174.600 0.053 0.000 1.146 150 S CA 0.033 58.305 58.200 0.119 0.000 0.893 150 S CB 0.071 63.353 63.200 0.136 0.000 0.629 150 S HN 0.648 nan 8.310 nan 0.000 0.468 151 I N 2.159 122.743 120.570 0.024 0.000 2.181 151 I HA -0.285 3.886 4.170 0.002 0.000 0.247 151 I C 2.505 178.588 176.117 -0.056 0.000 1.081 151 I CA 1.990 63.275 61.300 -0.025 0.000 1.340 151 I CB -0.435 37.541 38.000 -0.040 0.000 1.036 151 I HN 0.801 nan 8.210 nan 0.000 0.417 152 R N 0.656 121.101 120.500 -0.091 0.000 2.113 152 R HA -0.215 4.126 4.340 0.002 0.000 0.244 152 R C 2.194 178.473 176.300 -0.034 0.000 1.142 152 R CA 2.010 58.054 56.100 -0.093 0.000 0.953 152 R CB -0.413 29.855 30.300 -0.053 0.000 0.860 152 R HN 0.444 nan 8.270 nan 0.000 0.438 153 E N -0.187 120.014 120.200 0.002 0.000 2.268 153 E HA -0.123 4.229 4.350 0.002 0.000 0.195 153 E C 1.956 178.557 176.600 0.002 0.000 0.995 153 E CA 0.986 57.389 56.400 0.005 0.000 0.836 153 E CB 0.005 29.723 29.700 0.029 0.000 0.763 153 E HN 0.491 nan 8.360 nan 0.000 0.491 154 I N 0.195 120.765 120.570 -0.000 0.000 2.286 154 I HA -0.105 4.067 4.170 0.002 0.000 0.245 154 I C 2.552 178.659 176.117 -0.017 0.000 1.104 154 I CA 1.023 62.319 61.300 -0.006 0.000 1.397 154 I CB -0.644 37.348 38.000 -0.013 0.000 1.072 154 I HN 0.054 nan 8.210 nan 0.000 0.417 155 G N 2.052 110.834 108.800 -0.029 0.000 2.476 155 G HA2 -0.255 3.707 3.960 0.002 0.000 0.218 155 G HA3 -0.255 3.707 3.960 0.002 0.000 0.218 155 G C 1.682 176.568 174.900 -0.023 0.000 1.164 155 G CA 0.504 45.585 45.100 -0.032 0.000 0.768 155 G HN 0.267 nan 8.290 nan 0.000 0.560 156 L N 0.970 122.180 121.223 -0.022 0.000 1.997 156 L HA -0.160 4.181 4.340 0.002 0.000 0.216 156 L C 2.613 179.475 176.870 -0.013 0.000 1.074 156 L CA 2.763 57.593 54.840 -0.017 0.000 0.763 156 L CB -0.946 41.104 42.059 -0.016 0.000 0.890 156 L HN 0.346 nan 8.230 nan 0.000 0.434 157 R N -0.438 120.055 120.500 -0.011 0.000 2.070 157 R HA -0.082 4.260 4.340 0.002 0.000 0.232 157 R C 1.485 177.780 176.300 -0.009 0.000 1.138 157 R CA 0.628 56.723 56.100 -0.008 0.000 0.936 157 R CB -0.255 30.041 30.300 -0.006 0.000 0.839 157 R HN 0.369 nan 8.270 nan 0.000 0.429 163 N N 1.205 119.905 118.700 -0.001 0.000 2.133 163 N HA -0.191 4.550 4.740 0.002 0.000 0.193 163 N C 0.587 176.097 175.510 -0.000 0.000 1.012 163 N CA 2.347 55.397 53.050 -0.000 0.000 0.871 163 N CB -0.160 38.326 38.487 -0.001 0.000 1.011 163 N HN 0.303 nan 8.380 nan 0.000 0.435 164 D N -0.510 119.889 120.400 -0.001 0.000 2.352 164 D HA 0.228 4.869 4.640 0.002 0.000 0.232 164 D C 0.667 176.966 176.300 -0.001 0.000 1.055 164 D CA 1.004 55.004 54.000 -0.001 0.000 0.891 164 D CB -0.199 40.600 40.800 -0.001 0.000 0.897 164 D HN 0.535 nan 8.370 nan 0.000 0.529 168 Q N 1.957 121.755 119.800 -0.004 0.000 2.077 168 Q HA -0.184 4.157 4.340 0.002 0.000 0.206 168 Q C 1.880 177.875 176.000 -0.008 0.000 0.989 168 Q CA 2.045 57.844 55.803 -0.006 0.000 0.853 168 Q CB -0.206 28.529 28.738 -0.006 0.000 0.907 168 Q HN 0.656 nan 8.270 nan 0.000 0.418 169 K N 0.462 120.858 120.400 -0.006 0.000 2.127 169 K HA -0.262 4.059 4.320 0.002 0.000 0.208 169 K C 1.085 177.681 176.600 -0.007 0.000 1.047 169 K CA 1.906 58.189 56.287 -0.007 0.000 0.927 169 K CB 0.017 32.513 32.500 -0.005 0.000 0.716 169 K HN 0.265 nan 8.250 nan 0.000 0.450 170 D N 0.385 120.781 120.400 -0.006 0.000 2.110 170 D HA -0.088 4.553 4.640 0.002 0.000 0.202 170 D C 2.123 178.419 176.300 -0.007 0.000 0.975 170 D CA 1.100 55.096 54.000 -0.006 0.000 0.839 170 D CB -0.242 40.556 40.800 -0.004 0.000 0.996 170 D HN 0.283 nan 8.370 nan 0.000 0.464 171 I N 2.047 122.612 120.570 -0.007 0.000 2.118 171 I HA -0.312 3.860 4.170 0.002 0.000 0.241 171 I C 2.706 178.817 176.117 -0.011 0.000 1.070 171 I CA 1.266 62.561 61.300 -0.008 0.000 1.327 171 I CB -0.473 37.522 38.000 -0.009 0.000 1.034 171 I HN -0.088 nan 8.210 nan 0.000 0.405 172 A N 0.867 123.680 122.820 -0.012 0.000 1.940 172 A HA -0.322 4.000 4.320 0.002 0.000 0.221 172 A C 2.504 180.081 177.584 -0.013 0.000 1.190 172 A CA 2.649 54.677 52.037 -0.015 0.000 0.647 172 A CB -1.019 17.972 19.000 -0.016 0.000 0.821 172 A HN 0.522 nan 8.150 nan 0.000 0.457 173 A N -0.653 122.161 122.820 -0.011 0.000 1.832 173 A HA -0.134 4.188 4.320 0.002 0.000 0.214 173 A C 2.098 179.677 177.584 -0.008 0.000 1.200 173 A CA 2.010 54.041 52.037 -0.009 0.000 0.610 173 A CB -0.596 18.400 19.000 -0.008 0.000 0.842 173 A HN 0.509 nan 8.150 nan 0.000 0.444 174 K N -0.870 119.525 120.400 -0.007 0.000 2.286 174 K HA -0.186 4.136 4.320 0.002 0.000 0.203 174 K C 1.482 178.078 176.600 -0.007 0.000 1.045 174 K CA 1.725 58.008 56.287 -0.006 0.000 0.935 174 K CB 0.055 32.551 32.500 -0.006 0.000 0.737 174 K HN 0.461 nan 8.250 nan 0.000 0.460 175 E N -1.811 118.383 120.200 -0.009 0.000 2.330 175 E HA 0.095 4.447 4.350 0.002 0.000 0.200 175 E C 0.782 177.376 176.600 -0.010 0.000 0.922 175 E CA 0.891 57.286 56.400 -0.009 0.000 0.935 175 E CB 1.105 30.799 29.700 -0.010 0.000 0.917 175 E HN 0.371 nan 8.360 nan 0.000 0.491 176 G N 1.597 110.389 108.800 -0.012 0.000 2.215 176 G HA2 -0.187 3.774 3.960 0.002 0.000 0.198 176 G HA3 -0.187 3.774 3.960 0.002 0.000 0.198 176 G C -0.148 174.742 174.900 -0.017 0.000 1.047 176 G CA 0.088 45.181 45.100 -0.013 0.000 0.747 176 G HN 0.069 nan 8.290 nan 0.000 0.495 177 L N 0.718 121.929 121.223 -0.019 0.000 2.319 177 L HA 0.753 5.095 4.340 0.002 0.000 0.267 177 L C 1.097 177.950 176.870 -0.028 0.000 1.011 177 L CA -0.786 54.038 54.840 -0.026 0.000 0.818 177 L CB 2.036 44.078 42.059 -0.028 0.000 1.316 177 L HN 0.404 nan 8.230 nan 0.000 0.432 178 S N 0.216 115.896 115.700 -0.034 0.000 2.528 178 S HA 0.102 4.573 4.470 0.002 0.000 0.277 178 S C 0.692 175.270 174.600 -0.037 0.000 1.297 178 S CA -0.483 57.696 58.200 -0.035 0.000 1.052 178 S CB 1.321 64.495 63.200 -0.042 0.000 0.917 178 S HN 0.744 nan 8.310 nan 0.000 0.492 179 Q N 2.519 122.302 119.800 -0.029 0.000 2.224 179 Q HA -0.291 4.050 4.340 0.002 0.000 0.213 179 Q C 2.345 178.324 176.000 -0.034 0.000 0.998 179 Q CA 2.063 57.851 55.803 -0.025 0.000 0.895 179 Q CB -0.621 28.106 28.738 -0.019 0.000 0.926 179 Q HN 1.041 nan 8.270 nan 0.000 0.417 180 A N 0.420 123.215 122.820 -0.043 0.000 2.015 180 A HA -0.183 4.139 4.320 0.002 0.000 0.219 180 A C 1.893 179.421 177.584 -0.093 0.000 1.163 180 A CA 1.467 53.469 52.037 -0.059 0.000 0.646 180 A CB -0.230 18.735 19.000 -0.060 0.000 0.806 180 A HN 0.228 nan 8.150 nan 0.000 0.448 181 K N -0.419 119.927 120.400 -0.089 0.000 2.067 181 K HA 0.017 4.338 4.320 0.002 0.000 0.203 181 K C 1.642 178.187 176.600 -0.091 0.000 1.048 181 K CA 1.100 57.318 56.287 -0.115 0.000 0.954 181 K CB -0.128 32.317 32.500 -0.092 0.000 0.737 181 K HN 0.152 nan 8.250 nan 0.000 0.444 182 V N 1.535 121.415 119.914 -0.057 0.000 2.546 182 V HA -0.273 3.849 4.120 0.002 0.000 0.254 182 V C 2.024 178.102 176.094 -0.027 0.000 1.076 182 V CA 2.193 64.471 62.300 -0.037 0.000 1.087 182 V CB -0.786 31.022 31.823 -0.025 0.000 0.674 182 V HN 0.467 nan 8.190 nan 0.000 0.470 183 T N -0.182 114.353 114.554 -0.031 0.000 2.639 183 T HA -0.181 4.171 4.350 0.002 0.000 0.261 183 T C 2.071 176.785 174.700 0.023 0.000 1.053 183 T CA 1.710 63.809 62.100 -0.002 0.000 1.158 183 T CB -0.229 68.638 68.868 -0.002 0.000 0.863 183 T HN 0.433 nan 8.240 nan 0.000 0.413 184 R N 1.164 121.635 120.500 -0.049 0.000 2.112 184 R HA -0.121 4.221 4.340 0.002 0.000 0.242 184 R C 2.783 179.114 176.300 0.052 0.000 1.137 184 R CA 1.573 57.613 56.100 -0.100 0.000 0.944 184 R CB -0.715 29.224 30.300 -0.603 0.000 0.857 184 R HN 0.383 nan 8.270 nan 0.000 0.435 185 A N 0.937 123.734 122.820 -0.038 0.000 1.940 185 A HA -0.160 4.162 4.320 0.002 0.000 0.219 185 A C 2.184 179.758 177.584 -0.017 0.000 1.176 185 A CA 1.420 53.440 52.037 -0.029 0.000 0.631 185 A CB -0.500 18.475 19.000 -0.042 0.000 0.814 185 A HN 0.204 nan 8.150 nan 0.000 0.446 186 L N -1.740 119.485 121.223 0.003 0.000 2.068 186 L HA -0.137 4.204 4.340 0.002 0.000 0.204 186 L C 2.777 179.655 176.870 0.014 0.000 1.076 186 L CA 1.385 56.225 54.840 -0.000 0.000 0.753 186 L CB -0.630 41.432 42.059 0.005 0.000 0.910 186 L HN 0.466 nan 8.230 nan 0.000 0.439 187 Q N 0.165 120.009 119.800 0.074 0.000 2.133 187 Q HA -0.297 4.045 4.340 0.002 0.000 0.208 187 Q C 2.216 178.216 176.000 0.000 0.000 0.991 187 Q CA 2.389 58.249 55.803 0.095 0.000 0.867 187 Q CB -0.116 28.785 28.738 0.273 0.000 0.911 187 Q HN 0.558 nan 8.270 nan 0.000 0.417 188 A N 0.099 122.906 122.820 -0.021 0.000 1.872 188 A HA 0.059 4.381 4.320 0.002 0.000 0.214 188 A C 2.134 179.539 177.584 -0.298 0.000 1.187 188 A CA 1.171 53.013 52.037 -0.325 0.000 0.614 188 A CB -0.773 17.936 19.000 -0.485 0.000 0.826 188 A HN 0.485 nan 8.150 nan 0.000 0.442 189 A N 0.178 122.897 122.820 -0.168 0.000 2.259 189 A HA 0.060 4.381 4.320 0.002 0.000 0.212 189 A C 2.119 179.669 177.584 -0.057 0.000 1.178 189 A CA 1.782 53.756 52.037 -0.105 0.000 0.734 189 A CB -0.670 18.291 19.000 -0.064 0.000 0.774 189 A HN 0.921 nan 8.150 nan 0.000 0.481 190 S N -0.845 114.825 115.700 -0.050 0.000 2.502 190 S HA 0.495 4.967 4.470 0.002 0.000 0.215 190 S C 0.998 175.598 174.600 0.000 0.000 1.009 190 S CA 0.561 58.751 58.200 -0.016 0.000 0.908 190 S CB -0.457 62.741 63.200 -0.004 0.000 0.801 190 S HN 0.960 nan 8.310 nan 0.000 0.505 191 A N 3.253 126.079 122.820 0.009 0.000 2.567 191 A HA 0.364 4.685 4.320 0.002 0.000 0.240 191 A C -2.329 175.274 177.584 0.031 0.000 1.053 191 A CA -0.789 51.291 52.037 0.073 0.000 0.755 191 A CB -0.783 18.369 19.000 0.254 0.000 0.978 191 A HN 0.371 nan 8.150 nan 0.000 0.507 192 P HA -0.069 nan 4.420 nan 0.000 0.243 192 P C 0.807 177.993 177.300 -0.190 0.000 1.134 192 P CA 0.385 63.380 63.100 -0.174 0.000 1.109 192 P CB 0.113 31.660 31.700 -0.254 0.000 1.140 193 E N 2.809 122.924 120.200 -0.141 0.000 2.196 193 E HA -0.328 4.024 4.350 0.002 0.000 0.222 193 E C 1.283 177.811 176.600 -0.120 0.000 1.072 193 E CA 1.900 58.245 56.400 -0.092 0.000 0.902 193 E CB -0.404 29.244 29.700 -0.086 0.000 0.780 193 E HN 0.567 nan 8.360 nan 0.000 0.467 194 E N 0.967 121.012 120.200 -0.259 0.000 2.048 194 E HA -0.185 4.166 4.350 0.002 0.000 0.202 194 E C 2.363 178.891 176.600 -0.121 0.000 1.021 194 E CA 1.440 57.700 56.400 -0.235 0.000 0.825 194 E CB -0.394 29.040 29.700 -0.445 0.000 0.756 194 E HN 0.235 nan 8.360 nan 0.000 0.454 195 L N 0.146 121.291 121.223 -0.130 0.000 1.989 195 L HA -0.208 4.133 4.340 0.002 0.000 0.211 195 L C 2.433 179.410 176.870 0.177 0.000 1.071 195 L CA 0.944 55.813 54.840 0.047 0.000 0.749 195 L CB -0.732 41.393 42.059 0.110 0.000 0.890 195 L HN 0.085 nan 8.230 nan 0.000 0.431 196 V N 0.559 120.560 119.914 0.145 0.000 2.313 196 V HA -0.382 3.739 4.120 0.002 0.000 0.253 196 V C 2.609 178.848 176.094 0.241 0.000 1.070 196 V CA 2.016 64.430 62.300 0.190 0.000 1.057 196 V CB -1.069 30.826 31.823 0.120 0.000 0.653 196 V HN 0.559 nan 8.190 nan 0.000 0.450 197 A N -0.983 121.904 122.820 0.111 0.000 2.248 197 A HA 0.024 4.346 4.320 0.002 0.000 0.210 197 A C 2.082 179.686 177.584 0.032 0.000 1.174 197 A CA 1.040 53.118 52.037 0.068 0.000 0.750 197 A CB -0.426 18.584 19.000 0.017 0.000 0.780 197 A HN 0.568 nan 8.150 nan 0.000 0.478 198 L N -1.674 119.538 121.223 -0.017 0.000 2.131 198 L HA 0.079 4.421 4.340 0.002 0.000 0.206 198 L C 0.333 177.043 176.870 -0.267 0.000 1.087 198 L CA -0.004 54.705 54.840 -0.218 0.000 0.767 198 L CB -0.425 41.376 42.059 -0.431 0.000 0.917 198 L HN 0.316 nan 8.230 nan 0.000 0.441 199 F N 0.461 120.388 119.950 -0.039 0.000 2.518 199 F HA 0.100 4.628 4.527 0.003 0.000 0.359 199 F C -0.982 174.803 175.800 -0.024 0.000 1.118 199 F CA -1.659 56.316 58.000 -0.040 0.000 1.287 199 F CB -0.569 38.390 39.000 -0.068 0.000 1.132 199 F HN -0.203 nan 8.300 nan 0.000 0.587 200 P HA -0.037 nan 4.420 nan 0.000 0.216 200 P C -0.133 177.220 177.300 0.089 0.000 1.156 200 P CA 0.906 64.056 63.100 0.083 0.000 0.855 200 P CB 0.293 32.026 31.700 0.055 0.000 0.786 201 V N 1.493 121.468 119.914 0.101 0.000 2.294 201 V HA 0.070 4.192 4.120 0.002 0.000 0.258 201 V C 1.249 177.372 176.094 0.049 0.000 1.080 201 V CA -0.426 61.915 62.300 0.069 0.000 1.128 201 V CB -0.117 31.736 31.823 0.049 0.000 1.323 201 V HN 0.093 nan 8.190 nan 0.000 0.498 202 Q N 1.277 121.112 119.800 0.057 0.000 2.268 202 Q HA -0.216 4.125 4.340 0.002 0.000 0.210 202 Q C 1.773 177.777 176.000 0.006 0.000 0.988 202 Q CA 2.361 58.161 55.803 -0.004 0.000 0.883 202 Q CB -0.732 28.041 28.738 0.058 0.000 0.911 202 Q HN 0.598 nan 8.270 nan 0.000 0.430 203 S N 0.320 116.048 115.700 0.046 0.000 2.440 203 S HA -0.165 4.306 4.470 0.002 0.000 0.238 203 S C 1.502 176.115 174.600 0.021 0.000 1.010 203 S CA 1.327 59.557 58.200 0.050 0.000 0.972 203 S CB -0.150 63.077 63.200 0.044 0.000 0.774 203 S HN 0.458 nan 8.310 nan 0.000 0.501 204 E N 0.283 120.480 120.200 -0.006 0.000 2.479 204 E HA 0.290 4.641 4.350 0.002 0.000 0.193 204 E C 0.077 176.627 176.600 -0.083 0.000 1.049 204 E CA -0.158 56.228 56.400 -0.022 0.000 0.870 204 E CB 0.059 29.756 29.700 -0.005 0.000 0.944 204 E HN 0.413 nan 8.360 nan 0.000 0.492 205 L N 1.171 122.298 121.223 -0.161 0.000 2.369 205 L HA 0.152 4.493 4.340 0.002 0.000 0.279 205 L C 0.082 176.842 176.870 -0.184 0.000 1.108 205 L CA 0.052 54.667 54.840 -0.375 0.000 0.852 205 L CB 0.959 42.596 42.059 -0.704 0.000 1.169 205 L HN -0.015 nan 8.230 nan 0.000 0.452 206 T N 3.386 117.858 114.554 -0.137 0.000 2.899 206 T HA 0.069 4.420 4.350 0.002 0.000 0.284 206 T C 0.760 175.587 174.700 0.211 0.000 1.004 206 T CA -0.322 61.817 62.100 0.066 0.000 1.043 206 T CB 0.922 69.821 68.868 0.052 0.000 1.013 206 T HN 0.476 nan 8.240 nan 0.000 0.518 207 F N 2.348 122.428 119.950 0.215 0.000 2.043 207 F HA -0.142 4.387 4.527 0.002 0.000 0.297 207 F C 2.690 178.594 175.800 0.174 0.000 1.121 207 F CA 2.167 60.328 58.000 0.268 0.000 1.199 207 F CB -0.738 38.314 39.000 0.087 0.000 0.968 207 F HN 0.554 nan 8.300 nan 0.000 0.478 208 S N 0.141 115.939 115.700 0.163 0.000 2.423 208 S HA -0.239 4.233 4.470 0.002 0.000 0.238 208 S C 1.633 176.159 174.600 -0.124 0.000 1.028 208 S CA 1.652 59.843 58.200 -0.014 0.000 1.000 208 S CB -0.642 62.629 63.200 0.118 0.000 0.797 208 S HN 0.544 nan 8.310 nan 0.000 0.487 209 D N -0.292 120.043 120.400 -0.107 0.000 2.085 209 D HA -0.064 4.578 4.640 0.002 0.000 0.199 209 D C 1.721 177.901 176.300 -0.201 0.000 0.981 209 D CA 1.167 55.063 54.000 -0.173 0.000 0.834 209 D CB -0.616 40.015 40.800 -0.281 0.000 0.992 209 D HN 0.445 nan 8.370 nan 0.000 0.457 210 Y N 1.682 121.811 120.300 -0.285 0.000 2.069 210 Y HA -0.224 4.327 4.550 0.003 0.000 0.278 210 Y C 2.493 178.198 175.900 -0.324 0.000 1.175 210 Y CA 1.379 59.304 58.100 -0.292 0.000 1.134 210 Y CB -0.312 37.959 38.460 -0.315 0.000 0.965 210 Y HN -0.100 nan 8.280 nan 0.000 0.498 211 K N -0.345 119.847 120.400 -0.347 0.000 2.089 211 K HA -0.254 4.068 4.320 0.002 0.000 0.210 211 K C 2.120 178.640 176.600 -0.134 0.000 1.048 211 K CA 2.074 58.160 56.287 -0.335 0.000 0.926 211 K CB -0.370 31.868 32.500 -0.436 0.000 0.714 211 K HN 0.511 nan 8.250 nan 0.000 0.448 212 T N -1.212 113.282 114.554 -0.101 0.000 3.067 212 T HA -0.038 4.314 4.350 0.002 0.000 0.257 212 T C 1.754 176.449 174.700 -0.008 0.000 1.105 212 T CA 0.284 62.360 62.100 -0.041 0.000 1.104 212 T CB 0.113 68.962 68.868 -0.030 0.000 0.925 212 T HN 0.142 nan 8.240 nan 0.000 0.498 213 L N 1.467 122.678 121.223 -0.020 0.000 2.068 213 L HA 0.217 4.559 4.340 0.002 0.000 0.204 213 L C 2.783 179.693 176.870 0.067 0.000 1.076 213 L CA 1.654 56.511 54.840 0.027 0.000 0.753 213 L CB -0.837 41.201 42.059 -0.035 0.000 0.910 213 L HN 0.628 nan 8.230 nan 0.000 0.439 214 C N -0.524 118.803 119.300 0.045 0.000 2.472 214 C HA 0.229 4.691 4.460 0.002 0.000 0.278 214 C C 2.640 177.662 174.990 0.054 0.000 1.447 214 C CA 0.248 59.299 59.018 0.056 0.000 1.773 214 C CB -1.557 26.196 27.740 0.022 0.000 1.793 214 C HN 0.551 nan 8.230 nan 0.000 0.544 215 A N 0.973 123.812 122.820 0.032 0.000 1.861 215 A HA 0.108 4.429 4.320 0.002 0.000 0.212 215 A C 2.377 179.990 177.584 0.049 0.000 1.199 215 A CA 1.711 53.765 52.037 0.028 0.000 0.613 215 A CB -0.938 18.066 19.000 0.006 0.000 0.846 215 A HN 0.449 nan 8.150 nan 0.000 0.446 216 V N 0.445 120.397 119.914 0.063 0.000 2.469 216 V HA -0.204 3.918 4.120 0.002 0.000 0.251 216 V C 2.746 178.909 176.094 0.116 0.000 1.064 216 V CA 1.800 64.144 62.300 0.073 0.000 1.066 216 V CB -1.497 30.381 31.823 0.091 0.000 0.667 216 V HN 0.627 nan 8.190 nan 0.000 0.461 217 G N 1.439 110.364 108.800 0.208 0.000 2.545 217 G HA2 -0.355 3.606 3.960 0.002 0.000 0.217 217 G HA3 -0.355 3.606 3.960 0.002 0.000 0.217 217 G C 1.181 176.200 174.900 0.199 0.000 1.218 217 G CA 1.320 46.655 45.100 0.392 0.000 0.787 217 G HN 0.708 nan 8.290 nan 0.000 0.571 218 D N 0.457 120.931 120.400 0.123 0.000 2.234 218 D HA 0.011 4.653 4.640 0.002 0.000 0.205 218 D C 1.167 177.465 176.300 -0.004 0.000 0.962 218 D CA 0.406 54.438 54.000 0.053 0.000 0.855 218 D CB -0.266 40.566 40.800 0.052 0.000 0.951 218 D HN 0.276 nan 8.370 nan 0.000 0.500 222 N N 0.387 118.968 118.700 -0.198 0.000 2.667 222 N HA -0.164 4.578 4.740 0.002 0.000 0.263 222 N C -0.891 174.654 175.510 0.059 0.000 1.038 222 N CA 0.888 53.934 53.050 -0.006 0.000 0.749 222 N CB -0.266 38.293 38.487 0.120 0.000 0.892 222 N HN 0.185 nan 8.380 nan 0.000 0.546 223 K N 0.365 120.719 120.400 -0.076 0.000 2.498 223 K HA 0.196 4.518 4.320 0.002 0.000 0.254 223 K C 0.511 177.165 176.600 0.089 0.000 0.933 223 K CA -0.678 55.628 56.287 0.033 0.000 0.806 223 K CB 1.184 33.664 32.500 -0.033 0.000 1.301 223 K HN 0.103 nan 8.250 nan 0.000 0.432 224 N N 1.416 120.214 118.700 0.164 0.000 2.058 224 N HA -0.262 4.480 4.740 0.002 0.000 0.200 224 N C 1.500 177.080 175.510 0.117 0.000 1.033 224 N CA 1.352 54.509 53.050 0.179 0.000 0.880 224 N CB -0.120 38.426 38.487 0.100 0.000 1.069 224 N HN 0.386 nan 8.380 nan 0.000 0.461 225 L N 1.025 122.267 121.223 0.032 0.000 2.189 225 L HA -0.153 4.188 4.340 0.002 0.000 0.214 225 L C 1.599 178.450 176.870 -0.032 0.000 1.097 225 L CA 1.852 56.687 54.840 -0.008 0.000 0.764 225 L CB -0.619 41.407 42.059 -0.055 0.000 0.900 225 L HN 0.278 nan 8.230 nan 0.000 0.436 226 E N -0.563 119.582 120.200 -0.092 0.000 2.030 226 E HA -0.130 4.221 4.350 0.002 0.000 0.189 226 E C 2.112 178.646 176.600 -0.111 0.000 0.974 226 E CA 0.841 57.139 56.400 -0.170 0.000 0.807 226 E CB -0.490 29.010 29.700 -0.333 0.000 0.771 226 E HN 0.348 nan 8.360 nan 0.000 0.451 227 F N 2.396 122.347 119.950 0.001 0.000 2.091 227 F HA -0.233 4.295 4.527 0.002 0.000 0.299 227 F C 2.269 178.073 175.800 0.006 0.000 1.103 227 F CA 1.374 59.378 58.000 0.006 0.000 1.228 227 F CB -0.752 38.255 39.000 0.011 0.000 0.984 227 F HN 0.042 nan 8.300 nan 0.000 0.477 228 D N 0.056 120.578 120.400 0.204 0.000 2.127 228 D HA -0.245 4.396 4.640 0.002 0.000 0.190 228 D C 2.338 178.691 176.300 0.088 0.000 1.000 228 D CA 1.691 55.765 54.000 0.123 0.000 0.839 228 D CB -0.531 40.326 40.800 0.095 0.000 0.955 228 D HN 0.342 nan 8.370 nan 0.000 0.446 229 Q N 0.449 120.283 119.800 0.058 0.000 2.045 229 Q HA -0.204 4.138 4.340 0.002 0.000 0.206 229 Q C 2.478 178.498 176.000 0.034 0.000 0.991 229 Q CA 1.225 57.050 55.803 0.037 0.000 0.851 229 Q CB -0.643 28.096 28.738 0.002 0.000 0.911 229 Q HN 0.312 nan 8.270 nan 0.000 0.418 230 L N 1.126 122.368 121.223 0.032 0.000 1.990 230 L HA -0.208 4.134 4.340 0.002 0.000 0.213 230 L C 2.397 179.287 176.870 0.034 0.000 1.072 230 L CA 1.809 56.667 54.840 0.030 0.000 0.755 230 L CB -0.844 41.242 42.059 0.045 0.000 0.889 230 L HN 0.367 nan 8.230 nan 0.000 0.432 231 I N -0.541 120.061 120.570 0.054 0.000 2.068 231 I HA -0.419 3.753 4.170 0.002 0.000 0.238 231 I C 2.623 178.752 176.117 0.020 0.000 1.046 231 I CA 1.637 62.956 61.300 0.031 0.000 1.306 231 I CB -0.899 37.128 38.000 0.044 0.000 1.023 231 I HN 0.382 nan 8.210 nan 0.000 0.399 232 Q N 1.005 120.827 119.800 0.038 0.000 2.065 232 Q HA -0.270 4.071 4.340 0.002 0.000 0.213 232 Q C 1.943 177.956 176.000 0.021 0.000 1.012 232 Q CA 2.062 57.890 55.803 0.042 0.000 0.876 232 Q CB -1.188 27.587 28.738 0.062 0.000 0.954 232 Q HN 0.629 nan 8.270 nan 0.000 0.413 233 N N 0.761 119.470 118.700 0.015 0.000 2.018 233 N HA -0.160 4.581 4.740 0.002 0.000 0.196 233 N C 2.119 177.621 175.510 -0.014 0.000 1.043 233 N CA 1.884 54.934 53.050 0.000 0.000 0.856 233 N CB -0.424 38.061 38.487 -0.003 0.000 1.042 233 N HN 0.530 nan 8.380 nan 0.000 0.423 234 I N -1.273 119.285 120.570 -0.019 0.000 2.500 234 I HA -0.062 4.109 4.170 0.002 0.000 0.252 234 I C 2.458 178.546 176.117 -0.048 0.000 1.142 234 I CA 0.960 62.238 61.300 -0.036 0.000 1.451 234 I CB -0.397 37.575 38.000 -0.046 0.000 1.093 234 I HN -0.078 nan 8.210 nan 0.000 0.430 235 S N 2.250 117.925 115.700 -0.042 0.000 2.393 235 S HA -0.158 4.314 4.470 0.002 0.000 0.234 235 S C -0.156 174.411 174.600 -0.055 0.000 1.064 235 S CA 2.619 60.790 58.200 -0.047 0.000 1.088 235 S CB -1.238 61.947 63.200 -0.025 0.000 0.939 235 S HN 0.396 nan 8.310 nan 0.000 0.448 236 P HA -0.062 nan 4.420 nan 0.000 0.208 236 P C 1.177 178.436 177.300 -0.068 0.000 1.195 236 P CA 1.556 64.611 63.100 -0.074 0.000 0.927 236 P CB -0.186 31.467 31.700 -0.079 0.000 0.778 237 E N -0.955 119.210 120.200 -0.059 0.000 2.273 237 E HA -0.182 4.169 4.350 0.002 0.000 0.198 237 E C 1.908 178.474 176.600 -0.057 0.000 1.002 237 E CA 0.728 57.096 56.400 -0.053 0.000 0.828 237 E CB -0.756 28.918 29.700 -0.044 0.000 0.747 237 E HN 0.164 nan 8.360 nan 0.000 0.491 238 I N 1.097 121.627 120.570 -0.067 0.000 2.162 238 I HA -0.206 3.965 4.170 0.002 0.000 0.238 238 I C 2.030 178.104 176.117 -0.071 0.000 1.076 238 I CA 1.391 62.642 61.300 -0.081 0.000 1.353 238 I CB -0.714 37.221 38.000 -0.108 0.000 1.063 238 I HN 0.133 nan 8.210 nan 0.000 0.408 239 N N 1.054 119.716 118.700 -0.065 0.000 2.289 239 N HA -0.245 4.497 4.740 0.002 0.000 0.184 239 N C 1.618 177.099 175.510 -0.047 0.000 1.016 239 N CA 1.467 54.485 53.050 -0.053 0.000 0.872 239 N CB -0.324 38.134 38.487 -0.049 0.000 0.973 239 N HN 0.244 nan 8.380 nan 0.000 0.433 240 D N -0.006 120.363 120.400 -0.051 0.000 2.221 240 D HA -0.096 4.546 4.640 0.002 0.000 0.204 240 D C 1.515 177.793 176.300 -0.036 0.000 0.982 240 D CA 0.733 54.706 54.000 -0.045 0.000 0.857 240 D CB 0.022 40.793 40.800 -0.048 0.000 0.934 240 D HN 0.493 nan 8.370 nan 0.000 0.475 241 I N 0.391 120.937 120.570 -0.039 0.000 3.251 241 I HA -0.100 4.072 4.170 0.002 0.000 0.277 241 I C 2.238 178.340 176.117 -0.024 0.000 1.268 241 I CA 0.126 61.407 61.300 -0.031 0.000 1.449 241 I CB 0.095 38.072 38.000 -0.037 0.000 1.083 241 I HN -0.035 nan 8.210 nan 0.000 0.464 242 L N -0.460 120.747 121.223 -0.026 0.000 2.567 242 L HA 0.068 4.409 4.340 0.002 0.000 0.225 242 L C 2.225 179.087 176.870 -0.014 0.000 1.119 242 L CA 0.478 55.307 54.840 -0.018 0.000 0.871 242 L CB 0.049 42.096 42.059 -0.020 0.000 1.036 242 L HN 0.055 nan 8.230 nan 0.000 0.459 243 S N 0.069 115.759 115.700 -0.017 0.000 2.345 243 S HA 0.052 4.524 4.470 0.002 0.000 0.219 243 S C 1.089 175.683 174.600 -0.010 0.000 1.031 243 S CA 0.724 58.915 58.200 -0.014 0.000 0.984 243 S CB -0.170 63.020 63.200 -0.018 0.000 0.874 243 S HN 0.266 nan 8.310 nan 0.000 0.451 249 E N 0.078 120.289 120.200 0.018 0.000 2.267 249 E HA -0.182 4.169 4.350 0.002 0.000 0.197 249 E C 1.036 177.651 176.600 0.026 0.000 0.998 249 E CA 1.759 58.174 56.400 0.025 0.000 0.830 249 E CB -0.200 29.514 29.700 0.024 0.000 0.751 249 E HN 0.723 nan 8.360 nan 0.000 0.491 250 D N 0.914 121.325 120.400 0.019 0.000 2.084 250 D HA -0.152 4.490 4.640 0.002 0.000 0.194 250 D C 1.799 178.111 176.300 0.021 0.000 0.990 250 D CA 1.374 55.384 54.000 0.016 0.000 0.826 250 D CB 0.175 40.982 40.800 0.012 0.000 0.971 250 D HN 0.176 nan 8.370 nan 0.000 0.453 251 E N -0.514 119.698 120.200 0.020 0.000 2.107 251 E HA -0.097 4.254 4.350 0.002 0.000 0.191 251 E C 2.159 178.777 176.600 0.030 0.000 0.982 251 E CA 0.308 56.720 56.400 0.021 0.000 0.809 251 E CB 0.025 29.733 29.700 0.014 0.000 0.756 251 E HN 0.111 nan 8.360 nan 0.000 0.459 252 V N 2.059 121.993 119.914 0.032 0.000 2.380 252 V HA -0.344 3.777 4.120 0.002 0.000 0.251 252 V C 2.334 178.474 176.094 0.077 0.000 1.063 252 V CA 2.329 64.652 62.300 0.038 0.000 1.055 252 V CB -0.271 31.572 31.823 0.034 0.000 0.657 252 V HN 0.218 nan 8.190 nan 0.000 0.455 253 K N 0.042 120.501 120.400 0.097 0.000 1.985 253 K HA -0.252 4.070 4.320 0.002 0.000 0.210 253 K C 1.803 178.492 176.600 0.148 0.000 1.047 253 K CA 2.425 58.809 56.287 0.161 0.000 0.932 253 K CB -0.494 32.043 32.500 0.061 0.000 0.716 253 K HN 0.550 nan 8.250 nan 0.000 0.439 254 N N 0.649 119.393 118.700 0.073 0.000 2.272 254 N HA -0.128 4.614 4.740 0.002 0.000 0.185 254 N C 1.444 176.990 175.510 0.060 0.000 1.014 254 N CA 1.119 54.203 53.050 0.057 0.000 0.870 254 N CB 0.067 38.572 38.487 0.030 0.000 0.975 254 N HN 0.216 nan 8.380 nan 0.000 0.433 255 K N 0.378 120.810 120.400 0.054 0.000 2.005 255 K HA 0.047 4.369 4.320 0.002 0.000 0.206 255 K C 1.780 178.393 176.600 0.021 0.000 1.044 255 K CA 0.616 56.920 56.287 0.028 0.000 0.942 255 K CB -0.570 31.936 32.500 0.011 0.000 0.727 255 K HN 0.090 nan 8.250 nan 0.000 0.439 256 I N 1.694 122.272 120.570 0.013 0.000 2.185 256 I HA -0.258 3.914 4.170 0.002 0.000 0.246 256 I C 2.377 178.470 176.117 -0.040 0.000 1.088 256 I CA 0.985 62.228 61.300 -0.095 0.000 1.347 256 I CB -1.091 36.729 38.000 -0.300 0.000 1.041 256 I HN 0.079 nan 8.210 nan 0.000 0.415 257 L N 0.223 121.553 121.223 0.179 0.000 2.156 257 L HA -0.091 4.250 4.340 0.002 0.000 0.208 257 L C 2.609 179.532 176.870 0.089 0.000 1.095 257 L CA 1.476 56.448 54.840 0.220 0.000 0.770 257 L CB -0.595 41.607 42.059 0.238 0.000 0.914 257 L HN 0.059 nan 8.230 nan 0.000 0.439 258 R N -0.883 119.650 120.500 0.056 0.000 2.103 258 R HA -0.183 4.158 4.340 0.002 0.000 0.242 258 R C 2.209 178.518 176.300 0.015 0.000 1.142 258 R CA 2.151 58.268 56.100 0.028 0.000 0.960 258 R CB -0.407 29.904 30.300 0.017 0.000 0.858 258 R HN 0.390 nan 8.270 nan 0.000 0.439 259 L N -0.123 121.101 121.223 0.001 0.000 2.023 259 L HA -0.152 4.190 4.340 0.002 0.000 0.205 259 L C 2.266 179.134 176.870 -0.004 0.000 1.073 259 L CA 1.230 56.061 54.840 -0.014 0.000 0.745 259 L CB -0.364 41.671 42.059 -0.040 0.000 0.900 259 L HN 0.193 nan 8.230 nan 0.000 0.435 260 I N -0.121 120.449 120.570 -0.000 0.000 2.300 260 I HA -0.364 3.808 4.170 0.002 0.000 0.252 260 I C 2.612 178.754 176.117 0.041 0.000 1.119 260 I CA 2.005 63.321 61.300 0.027 0.000 1.384 260 I CB -0.665 37.375 38.000 0.067 0.000 1.062 260 I HN 0.537 nan 8.210 nan 0.000 0.426 261 T N -0.429 114.148 114.554 0.038 0.000 2.781 261 T HA -0.113 4.238 4.350 0.002 0.000 0.252 261 T C 1.820 176.528 174.700 0.014 0.000 1.039 261 T CA 0.952 63.069 62.100 0.029 0.000 1.147 261 T CB -0.326 68.559 68.868 0.028 0.000 0.865 261 T HN 0.253 nan 8.240 nan 0.000 0.423 262 K N 1.693 122.098 120.400 0.008 0.000 2.009 262 K HA -0.104 4.217 4.320 0.002 0.000 0.210 262 K C 2.340 178.938 176.600 -0.004 0.000 1.049 262 K CA 1.729 58.016 56.287 0.000 0.000 0.929 262 K CB -0.681 31.817 32.500 -0.002 0.000 0.714 262 K HN 0.209 nan 8.250 nan 0.000 0.440 263 E N 0.651 120.848 120.200 -0.005 0.000 2.058 263 E HA -0.110 4.241 4.350 0.002 0.000 0.194 263 E C 2.121 178.716 176.600 -0.009 0.000 0.997 263 E CA 1.647 58.042 56.400 -0.009 0.000 0.801 263 E CB -0.600 29.094 29.700 -0.010 0.000 0.746 263 E HN 0.462 nan 8.360 nan 0.000 0.450 264 A N 0.258 123.077 122.820 -0.002 0.000 1.978 264 A HA -0.139 4.182 4.320 0.002 0.000 0.220 264 A C 2.327 179.902 177.584 -0.016 0.000 1.170 264 A CA 1.906 53.939 52.037 -0.008 0.000 0.636 264 A CB -0.504 18.501 19.000 0.009 0.000 0.810 264 A HN 0.219 nan 8.150 nan 0.000 0.448 265 S N -1.587 114.108 115.700 -0.009 0.000 2.603 265 S HA 0.206 4.677 4.470 0.002 0.000 0.220 265 S C 1.357 175.949 174.600 -0.015 0.000 0.967 265 S CA 0.525 58.718 58.200 -0.011 0.000 0.920 265 S CB -0.396 62.801 63.200 -0.006 0.000 0.773 265 S HN 0.541 nan 8.310 nan 0.000 0.529 266 L N -0.199 121.014 121.223 -0.017 0.000 2.537 266 L HA 0.399 4.740 4.340 0.002 0.000 0.224 266 L C 1.444 178.300 176.870 -0.024 0.000 1.065 266 L CA 0.403 55.232 54.840 -0.019 0.000 0.860 266 L CB 0.072 42.121 42.059 -0.017 0.000 1.086 266 L HN 0.299 nan 8.230 nan 0.000 0.482 267 L N -0.607 120.600 121.223 -0.027 0.000 2.209 267 L HA -0.045 4.297 4.340 0.002 0.000 0.207 267 L C 2.486 179.333 176.870 -0.038 0.000 1.094 267 L CA 1.325 56.145 54.840 -0.033 0.000 0.790 267 L CB -0.836 41.201 42.059 -0.037 0.000 0.932 267 L HN 0.318 nan 8.230 nan 0.000 0.447 268 T N -4.078 110.453 114.554 -0.037 0.000 2.962 268 T HA -0.127 4.225 4.350 0.002 0.000 0.270 268 T C 1.251 175.932 174.700 -0.032 0.000 1.088 268 T CA 1.198 63.275 62.100 -0.039 0.000 1.127 268 T CB -0.291 68.556 68.868 -0.035 0.000 0.883 268 T HN 0.189 nan 8.240 nan 0.000 0.493 269 D N 2.068 122.451 120.400 -0.027 0.000 2.084 269 D HA -0.005 4.636 4.640 0.002 0.000 0.196 269 D C 1.948 178.233 176.300 -0.025 0.000 0.985 269 D CA 1.043 55.029 54.000 -0.023 0.000 0.826 269 D CB -0.076 40.711 40.800 -0.021 0.000 0.978 269 D HN 0.506 nan 8.370 nan 0.000 0.456 270 K N -0.049 120.334 120.400 -0.027 0.000 2.551 270 K HA 0.168 4.489 4.320 0.002 0.000 0.192 270 K C 1.689 178.271 176.600 -0.030 0.000 1.027 270 K CA 0.389 56.659 56.287 -0.028 0.000 1.059 270 K CB 0.410 32.892 32.500 -0.029 0.000 0.831 270 K HN 0.079 nan 8.250 nan 0.000 0.508 271 G N 1.304 110.085 108.800 -0.033 0.000 2.459 271 G HA2 -0.187 3.775 3.960 0.002 0.000 0.213 271 G HA3 -0.187 3.775 3.960 0.002 0.000 0.213 271 G C 1.594 176.475 174.900 -0.030 0.000 1.155 271 G CA 0.573 45.652 45.100 -0.036 0.000 0.811 271 G HN 0.388 nan 8.290 nan 0.000 0.534 272 S N -0.098 115.586 115.700 -0.027 0.000 2.483 272 S HA 0.184 4.656 4.470 0.002 0.000 0.221 272 S C 1.871 176.460 174.600 -0.019 0.000 1.030 272 S CA 0.280 58.467 58.200 -0.022 0.000 0.925 272 S CB 0.079 63.267 63.200 -0.020 0.000 0.795 272 S HN 0.261 nan 8.310 nan 0.000 0.511 273 K N 1.190 121.578 120.400 -0.020 0.000 2.366 273 K HA 0.044 4.365 4.320 0.002 0.000 0.198 273 K C -0.463 176.126 176.600 -0.019 0.000 1.044 273 K CA 0.634 56.910 56.287 -0.019 0.000 0.973 273 K CB -0.209 32.279 32.500 -0.019 0.000 0.767 273 K HN 0.275 nan 8.250 nan 0.000 0.475 274 D N 2.010 122.397 120.400 -0.021 0.000 2.686 274 D HA -0.161 4.480 4.640 0.002 0.000 0.235 274 D C -0.561 175.727 176.300 -0.020 0.000 1.160 274 D CA 1.162 55.149 54.000 -0.020 0.000 0.645 274 D CB -0.526 40.264 40.800 -0.017 0.000 1.039 274 D HN 0.128 nan 8.370 nan 0.000 0.423 275 K N 0.301 120.688 120.400 -0.023 0.000 2.110 275 K HA 0.348 4.669 4.320 0.002 0.000 0.263 275 K C 0.368 176.952 176.600 -0.027 0.000 0.975 275 K CA -0.584 55.689 56.287 -0.024 0.000 0.895 275 K CB 1.823 34.309 32.500 -0.025 0.000 1.060 275 K HN 0.026 nan 8.250 nan 0.000 0.448 276 S N 1.203 116.886 115.700 -0.029 0.000 2.546 276 S HA 0.109 4.581 4.470 0.002 0.000 0.290 276 S C -0.251 174.326 174.600 -0.038 0.000 1.290 276 S CA -0.507 57.673 58.200 -0.033 0.000 1.069 276 S CB 0.044 63.221 63.200 -0.038 0.000 0.846 276 S HN 0.253 nan 8.310 nan 0.000 0.495 277 V N 6.615 126.506 119.914 -0.038 0.000 2.448 277 V HA 0.580 4.701 4.120 0.002 0.000 0.295 277 V C 0.000 176.067 176.094 -0.046 0.000 1.025 277 V CA -0.759 61.517 62.300 -0.040 0.000 0.859 277 V CB 1.330 33.131 31.823 -0.036 0.000 0.988 277 V HN 0.810 nan 8.190 nan 0.000 0.431 278 V N 1.703 121.587 119.914 -0.051 0.000 2.680 278 V HA 0.992 5.113 4.120 0.002 0.000 0.309 278 V C -0.131 175.939 176.094 -0.040 0.000 1.052 278 V CA -0.418 61.847 62.300 -0.058 0.000 0.908 278 V CB 1.940 33.712 31.823 -0.084 0.000 1.001 278 V HN 0.966 nan 8.190 nan 0.000 0.431 279 T N -0.142 114.397 114.554 -0.023 0.000 2.879 279 T HA 0.546 4.897 4.350 0.002 0.000 0.290 279 T C -0.595 174.122 174.700 0.028 0.000 0.993 279 T CA -0.435 61.667 62.100 0.004 0.000 0.975 279 T CB 1.548 70.429 68.868 0.021 0.000 0.981 279 T HN 0.893 nan 8.240 nan 0.000 0.439 280 E N 2.445 122.669 120.200 0.039 0.000 2.166 280 E HA 0.180 4.531 4.350 0.002 0.000 0.279 280 E C 0.560 177.252 176.600 0.153 0.000 1.095 280 E CA -0.573 55.884 56.400 0.096 0.000 0.888 280 E CB 0.571 30.326 29.700 0.092 0.000 1.041 280 E HN 0.492 nan 8.360 nan 0.000 0.414 281 L N 4.494 125.850 121.223 0.220 0.000 2.079 281 L HA -0.074 4.268 4.340 0.002 0.000 0.210 281 L C 0.310 177.404 176.870 0.373 0.000 1.081 281 L CA 1.409 56.418 54.840 0.281 0.000 0.752 281 L CB -0.342 41.913 42.059 0.327 0.000 0.896 281 L HN 0.570 nan 8.230 nan 0.000 0.433 282 W N -1.248 120.205 121.300 0.255 0.000 3.127 282 W HA 0.455 5.116 4.660 0.001 0.000 0.330 282 W C -0.482 176.213 176.519 0.292 0.000 1.187 282 W CA -1.069 56.386 57.345 0.184 0.000 1.198 282 W CB 1.070 30.580 29.460 0.083 0.000 1.408 282 W HN -0.486 nan 8.180 nan 0.000 0.529 283 K N 4.387 124.531 120.400 -0.427 0.000 2.235 283 K HA 0.451 4.773 4.320 0.002 0.000 0.266 283 K C -1.508 174.934 176.600 -0.263 0.000 0.980 283 K CA -0.624 55.591 56.287 -0.120 0.000 0.849 283 K CB 0.464 32.820 32.500 -0.239 0.000 1.098 283 K HN 0.458 nan 8.250 nan 0.000 0.445 284 F N 1.963 121.976 119.950 0.105 0.000 2.443 284 F HA 0.254 4.782 4.527 0.002 0.000 0.335 284 F C 1.821 177.696 175.800 0.126 0.000 1.104 284 F CA -0.682 57.491 58.000 0.289 0.000 1.013 284 F CB 1.546 40.779 39.000 0.387 0.000 1.136 284 F HN 0.613 nan 8.300 nan 0.000 0.470 285 E N 1.187 121.550 120.200 0.271 0.000 2.209 285 E HA -0.223 4.129 4.350 0.002 0.000 0.196 285 E C 0.345 177.053 176.600 0.180 0.000 0.993 285 E CA 0.687 57.182 56.400 0.159 0.000 0.819 285 E CB 0.034 29.809 29.700 0.125 0.000 0.745 285 E HN 0.634 nan 8.360 nan 0.000 0.477 286 D N 0.632 121.188 120.400 0.261 0.000 2.390 286 D HA -0.073 4.568 4.640 0.002 0.000 0.236 286 D C 0.855 177.244 176.300 0.148 0.000 1.189 286 D CA 0.307 54.428 54.000 0.200 0.000 0.887 286 D CB 0.979 41.921 40.800 0.237 0.000 1.198 286 D HN -0.048 nan 8.370 nan 0.000 0.444 287 K N 0.746 121.205 120.400 0.100 0.000 2.044 287 K HA -0.085 4.236 4.320 0.002 0.000 0.204 287 K C 0.281 176.926 176.600 0.076 0.000 1.045 287 K CA 1.043 57.376 56.287 0.077 0.000 0.951 287 K CB 0.072 32.606 32.500 0.057 0.000 0.738 287 K HN 0.395 nan 8.250 nan 0.000 0.443 288 D N -0.092 120.341 120.400 0.055 0.000 2.368 288 D HA 0.081 4.722 4.640 0.002 0.000 0.218 288 D C -0.168 176.108 176.300 -0.040 0.000 1.112 288 D CA -0.022 54.006 54.000 0.046 0.000 0.834 288 D CB 0.419 41.232 40.800 0.022 0.000 0.953 288 D HN -0.055 nan 8.370 nan 0.000 0.505 289 R N 0.824 121.258 120.500 -0.110 0.000 2.346 289 R HA 0.575 4.917 4.340 0.002 0.000 0.311 289 R C -1.089 174.776 176.300 -0.725 0.000 0.983 289 R CA -0.714 55.110 56.100 -0.461 0.000 0.880 289 R CB 0.686 30.728 30.300 -0.430 0.000 1.100 289 R HN 0.084 nan 8.270 nan 0.000 0.453 290 F N 0.173 119.698 119.950 -0.708 0.000 2.654 290 F HA 0.813 5.341 4.527 0.002 0.000 0.308 290 F C -1.604 174.108 175.800 -0.146 0.000 1.108 290 F CA -1.238 56.463 58.000 -0.498 0.000 0.957 290 F CB 1.729 40.625 39.000 -0.173 0.000 1.309 290 F HN 0.465 nan 8.300 nan 0.000 0.446 291 A N 3.216 126.322 122.820 0.477 0.000 2.385 291 A HA 0.899 5.221 4.320 0.002 0.000 0.290 291 A C -0.952 176.825 177.584 0.323 0.000 1.094 291 A CA -0.817 51.513 52.037 0.487 0.000 0.729 291 A CB 1.246 20.716 19.000 0.784 0.000 1.194 291 A HN 1.068 nan 8.150 nan 0.000 0.442 292 R N 1.190 121.739 120.500 0.082 0.000 2.733 292 R HA 0.705 5.046 4.340 0.002 0.000 0.272 292 R C -1.342 174.917 176.300 -0.069 0.000 1.029 292 R CA -1.025 55.098 56.100 0.038 0.000 0.888 292 R CB 1.489 31.792 30.300 0.005 0.000 1.251 292 R HN 0.507 nan 8.270 nan 0.000 0.464 293 K N 1.117 121.491 120.400 -0.044 0.000 2.318 293 K HA 0.436 4.758 4.320 0.002 0.000 0.249 293 K C -1.295 175.232 176.600 -0.122 0.000 0.942 293 K CA -0.979 55.228 56.287 -0.134 0.000 0.808 293 K CB 2.236 34.705 32.500 -0.052 0.000 1.189 293 K HN 0.728 nan 8.250 nan 0.000 0.428 294 R N 2.971 123.373 120.500 -0.164 0.000 2.500 294 R HA 0.341 4.682 4.340 0.002 0.000 0.299 294 R C -1.923 174.337 176.300 -0.068 0.000 1.038 294 R CA -0.591 55.445 56.100 -0.106 0.000 0.903 294 R CB 1.490 31.723 30.300 -0.111 0.000 1.177 294 R HN 0.296 nan 8.270 nan 0.000 0.455 295 V N 5.603 125.498 119.914 -0.032 0.000 2.357 295 V HA 0.343 4.464 4.120 0.002 0.000 0.284 295 V C -0.295 175.794 176.094 -0.010 0.000 1.018 295 V CA -0.653 61.651 62.300 0.007 0.000 0.841 295 V CB 1.417 33.232 31.823 -0.013 0.000 0.991 295 V HN 0.826 nan 8.190 nan 0.000 0.437 296 K N 3.819 124.221 120.400 0.004 0.000 2.842 296 K HA 0.737 5.059 4.320 0.002 0.000 0.176 296 K C 0.351 176.953 176.600 0.002 0.000 1.080 296 K CA -0.078 56.204 56.287 -0.008 0.000 0.954 296 K CB 1.344 33.836 32.500 -0.014 0.000 1.203 296 K HN 0.984 nan 8.250 nan 0.000 0.611 297 G N 2.332 111.129 108.800 -0.004 0.000 2.601 297 G HA2 -0.294 3.668 3.960 0.002 0.000 0.224 297 G HA3 -0.294 3.668 3.960 0.002 0.000 0.224 297 G C 0.049 174.950 174.900 0.001 0.000 1.171 297 G CA -0.140 44.958 45.100 -0.003 0.000 1.009 297 G HN 0.415 nan 8.290 nan 0.000 0.589 298 R N 1.521 122.032 120.500 0.018 0.000 2.334 298 R HA 0.686 5.027 4.340 0.002 0.000 0.216 298 R C 1.053 177.421 176.300 0.112 0.000 0.905 298 R CA 1.557 57.672 56.100 0.025 0.000 1.064 298 R CB -0.387 29.925 30.300 0.021 0.000 1.046 298 R HN 1.194 nan 8.270 nan 0.000 0.508 299 A N 0.445 123.343 122.820 0.130 0.000 2.312 299 A HA 0.670 4.991 4.320 0.002 0.000 0.328 299 A C -0.999 176.756 177.584 0.285 0.000 1.158 299 A CA -0.591 51.566 52.037 0.200 0.000 0.821 299 A CB 0.463 19.510 19.000 0.077 0.000 1.170 299 A HN 0.286 nan 8.150 nan 0.000 0.490 300 F N -0.305 119.594 119.950 -0.084 0.000 2.672 300 F HA 0.747 5.276 4.527 0.002 0.000 0.311 300 F C -0.484 175.184 175.800 -0.219 0.000 1.113 300 F CA -0.884 57.019 58.000 -0.162 0.000 0.996 300 F CB 0.874 39.770 39.000 -0.174 0.000 1.286 300 F HN 0.807 nan 8.300 nan 0.000 0.441 301 S N 1.000 116.438 115.700 -0.436 0.000 2.627 301 S HA 0.788 5.260 4.470 0.002 0.000 0.283 301 S C -2.167 172.054 174.600 -0.631 0.000 1.127 301 S CA -0.785 57.103 58.200 -0.520 0.000 0.863 301 S CB 1.856 64.902 63.200 -0.257 0.000 1.121 301 S HN 0.653 nan 8.310 nan 0.000 0.479 302 Y N 0.934 121.145 120.300 -0.148 0.000 2.356 302 Y HA 0.426 4.977 4.550 0.002 0.000 0.334 302 Y C 0.167 175.860 175.900 -0.345 0.000 0.958 302 Y CA -0.603 57.357 58.100 -0.232 0.000 1.196 302 Y CB 1.292 39.700 38.460 -0.086 0.000 1.137 302 Y HN 0.656 nan 8.280 nan 0.000 0.485 303 E N 4.150 124.152 120.200 -0.330 0.000 2.166 303 E HA 0.570 4.921 4.350 0.002 0.000 0.275 303 E C -1.468 174.999 176.600 -0.220 0.000 0.941 303 E CA -0.697 55.623 56.400 -0.134 0.000 0.784 303 E CB 1.793 31.531 29.700 0.065 0.000 1.115 303 E HN 0.341 nan 8.360 nan 0.000 0.399 304 F N 1.394 121.431 119.950 0.144 0.000 2.576 304 F HA 0.416 4.944 4.527 0.002 0.000 0.313 304 F C -0.009 175.481 175.800 -0.515 0.000 1.078 304 F CA -1.011 56.914 58.000 -0.126 0.000 0.921 304 F CB 2.095 41.064 39.000 -0.051 0.000 1.232 304 F HN 0.367 nan 8.300 nan 0.000 0.459 305 N N 0.244 118.458 118.700 -0.810 0.000 2.235 305 N HA 0.508 5.250 4.740 0.002 0.000 0.293 305 N C -0.949 174.257 175.510 -0.506 0.000 1.083 305 N CA -0.861 51.681 53.050 -0.847 0.000 0.801 305 N CB 1.391 38.915 38.487 -1.606 0.000 1.559 305 N HN 0.508 nan 8.380 nan 0.000 0.472 306 R N 0.532 120.861 120.500 -0.285 0.000 3.158 306 R HA -0.135 4.207 4.340 0.002 0.000 0.244 306 R C -1.170 175.044 176.300 -0.142 0.000 0.900 306 R CA 0.634 56.629 56.100 -0.176 0.000 0.618 306 R CB -1.640 28.567 30.300 -0.155 0.000 1.061 306 R HN 0.469 nan 8.270 nan 0.000 0.471 307 L N -0.348 120.800 121.223 -0.125 0.000 2.342 307 L HA 0.448 4.789 4.340 0.002 0.000 0.271 307 L C 1.008 177.823 176.870 -0.092 0.000 1.008 307 L CA -0.894 53.893 54.840 -0.087 0.000 0.818 307 L CB 1.925 43.920 42.059 -0.105 0.000 1.296 307 L HN 0.306 nan 8.230 nan 0.000 0.427 308 S N 1.015 116.665 115.700 -0.083 0.000 2.545 308 S HA -0.179 4.293 4.470 0.002 0.000 0.268 308 S C 0.887 175.429 174.600 -0.097 0.000 1.369 308 S CA 0.542 58.691 58.200 -0.085 0.000 1.001 308 S CB 0.472 63.615 63.200 -0.095 0.000 0.838 308 S HN 0.668 nan 8.310 nan 0.000 0.520 309 K N 0.871 121.223 120.400 -0.080 0.000 2.334 309 K HA 0.232 4.553 4.320 0.002 0.000 0.195 309 K C 1.941 178.491 176.600 -0.084 0.000 1.045 309 K CA 0.850 57.091 56.287 -0.076 0.000 1.004 309 K CB -0.150 32.315 32.500 -0.057 0.000 0.837 309 K HN 0.601 nan 8.250 nan 0.000 0.510 310 E N 0.428 120.576 120.200 -0.086 0.000 2.153 310 E HA -0.163 4.189 4.350 0.002 0.000 0.194 310 E C 1.683 178.216 176.600 -0.112 0.000 0.988 310 E CA 0.961 57.308 56.400 -0.088 0.000 0.811 310 E CB 0.052 29.701 29.700 -0.086 0.000 0.746 310 E HN 0.317 nan 8.360 nan 0.000 0.466 311 L N 0.198 121.335 121.223 -0.143 0.000 2.049 311 L HA -0.169 4.173 4.340 0.002 0.000 0.203 311 L C 2.565 179.309 176.870 -0.211 0.000 1.074 311 L CA 0.967 55.687 54.840 -0.200 0.000 0.749 311 L CB -0.336 41.564 42.059 -0.264 0.000 0.907 311 L HN 0.083 nan 8.230 nan 0.000 0.439 312 Q N -0.381 119.307 119.800 -0.186 0.000 2.135 312 Q HA -0.257 4.085 4.340 0.002 0.000 0.204 312 Q C 2.052 177.987 176.000 -0.108 0.000 0.981 312 Q CA 1.561 57.275 55.803 -0.150 0.000 0.856 312 Q CB -0.074 28.604 28.738 -0.101 0.000 0.902 312 Q HN 0.374 nan 8.270 nan 0.000 0.425 313 E N 1.149 121.291 120.200 -0.096 0.000 2.005 313 E HA -0.256 4.095 4.350 0.002 0.000 0.198 313 E C 1.770 178.324 176.600 -0.077 0.000 1.010 313 E CA 1.402 57.757 56.400 -0.074 0.000 0.825 313 E CB 0.021 29.680 29.700 -0.070 0.000 0.769 313 E HN 0.375 nan 8.360 nan 0.000 0.456 314 E N 0.483 120.627 120.200 -0.092 0.000 2.035 314 E HA -0.234 4.117 4.350 0.002 0.000 0.204 314 E C 2.451 179.000 176.600 -0.085 0.000 1.025 314 E CA 1.637 57.983 56.400 -0.089 0.000 0.835 314 E CB -0.333 29.307 29.700 -0.102 0.000 0.764 314 E HN 0.281 nan 8.360 nan 0.000 0.457 315 L N 0.840 121.994 121.223 -0.114 0.000 1.951 315 L HA -0.296 4.046 4.340 0.002 0.000 0.222 315 L C 2.270 179.110 176.870 -0.050 0.000 1.078 315 L CA 1.891 56.673 54.840 -0.098 0.000 0.778 315 L CB -0.825 41.139 42.059 -0.158 0.000 0.893 315 L HN 0.130 nan 8.230 nan 0.000 0.436 316 D N -0.750 119.621 120.400 -0.048 0.000 2.191 316 D HA -0.214 4.428 4.640 0.002 0.000 0.190 316 D C 1.568 177.864 176.300 -0.006 0.000 1.007 316 D CA 1.336 55.325 54.000 -0.018 0.000 0.865 316 D CB -0.056 40.730 40.800 -0.024 0.000 0.929 316 D HN 0.155 nan 8.370 nan 0.000 0.447 320 G N 1.148 109.984 108.800 0.061 0.000 2.448 320 G HA2 -0.272 3.689 3.960 0.002 0.000 0.219 320 G HA3 -0.272 3.689 3.960 0.002 0.000 0.219 320 G C 1.365 176.318 174.900 0.088 0.000 1.127 320 G CA 1.379 46.516 45.100 0.061 0.000 0.766 320 G HN 0.530 nan 8.290 nan 0.000 0.552 321 H N 0.048 119.120 119.070 0.004 0.000 2.525 321 H HA 0.151 4.709 4.556 0.002 0.000 0.275 321 H C 2.138 177.473 175.328 0.011 0.000 0.984 321 H CA 0.137 56.188 56.048 0.005 0.000 1.264 321 H CB 0.163 29.925 29.762 -0.000 0.000 1.432 321 H HN 0.177 nan 8.280 nan 0.000 0.549 322 I N 1.317 121.904 120.570 0.029 0.000 2.500 322 I HA -0.162 4.010 4.170 0.002 0.000 0.252 322 I C 2.442 178.531 176.117 -0.048 0.000 1.142 322 I CA 0.524 61.809 61.300 -0.026 0.000 1.451 322 I CB -0.689 37.349 38.000 0.063 0.000 1.093 322 I HN 0.296 nan 8.210 nan 0.000 0.430 323 L N -0.272 120.944 121.223 -0.011 0.000 2.551 323 L HA -0.132 4.209 4.340 0.002 0.000 0.228 323 L C 2.435 179.286 176.870 -0.033 0.000 1.153 323 L CA 0.509 55.348 54.840 -0.001 0.000 0.851 323 L CB -0.340 41.732 42.059 0.022 0.000 0.959 323 L HN 0.164 nan 8.230 nan 0.000 0.451 324 R N 0.321 120.769 120.500 -0.088 0.000 2.075 324 R HA -0.044 4.297 4.340 0.002 0.000 0.220 324 R C 2.173 178.397 176.300 -0.125 0.000 1.118 324 R CA 0.904 56.944 56.100 -0.101 0.000 0.986 324 R CB -0.262 29.957 30.300 -0.135 0.000 0.884 324 R HN 0.049 nan 8.270 nan 0.000 0.439 325 K N 0.449 120.722 120.400 -0.212 0.000 2.127 325 K HA -0.110 4.211 4.320 0.002 0.000 0.208 325 K C 0.176 176.732 176.600 -0.074 0.000 1.047 325 K CA 1.627 57.814 56.287 -0.166 0.000 0.927 325 K CB -0.044 32.337 32.500 -0.198 0.000 0.716 325 K HN 0.323 nan 8.250 nan 0.000 0.450 326 S N 0.000 115.672 115.700 -0.047 0.000 2.498 326 S HA 0.000 4.471 4.470 0.002 0.000 0.327 326 S CA 0.000 58.191 58.200 -0.016 0.000 1.107 326 S CB 0.000 63.202 63.200 0.004 0.000 0.593 326 S HN 0.000 nan 8.310 nan 0.000 0.517