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 2j9u_1_A DATA FIRST_RESID 148 DATA SEQUENCE FNAKYVAEAT GNFITVMDAL KLNYNAKDQL HPLLAELLIS INRVTRDDFE DATA SEQUENCE NRSKLIDWIV RINKLSIGDT LTETQIRELL FDLELAYKSF YALL 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 148 F HA 0.000 nan 4.527 nan 0.000 0.279 148 F C 0.000 175.800 175.800 -0.000 0.000 0.967 148 F CA 0.000 58.003 58.000 0.005 0.000 1.383 148 F CB 0.000 38.999 39.000 -0.002 0.000 1.145 149 N N 1.676 120.499 118.700 0.204 0.000 2.431 149 N HA 0.244 4.992 4.740 0.014 0.000 0.265 149 N C 0.682 176.220 175.510 0.047 0.000 1.184 149 N CA 0.775 53.833 53.050 0.014 0.000 0.943 149 N CB 1.709 40.082 38.487 -0.190 0.000 1.080 149 N HN 0.828 nan 8.380 nan 0.000 0.477 150 A N 5.213 128.044 122.820 0.019 0.000 1.972 150 A HA -0.136 4.192 4.320 0.014 0.000 0.219 150 A C 2.086 179.696 177.584 0.044 0.000 1.169 150 A CA 1.231 53.297 52.037 0.048 0.000 0.635 150 A CB -0.165 18.852 19.000 0.029 0.000 0.810 150 A HN 0.792 nan 8.150 nan 0.000 0.446 151 K N -1.412 118.969 120.400 -0.032 0.000 2.057 151 K HA -0.127 4.201 4.320 0.014 0.000 0.206 151 K C 1.815 178.503 176.600 0.147 0.000 1.050 151 K CA 1.560 57.849 56.287 0.004 0.000 0.935 151 K CB -0.315 32.140 32.500 -0.075 0.000 0.715 151 K HN 0.569 nan 8.250 nan 0.000 0.439 152 Y N 0.543 120.898 120.300 0.091 0.000 2.242 152 Y HA -0.163 4.395 4.550 0.014 0.000 0.291 152 Y C 2.290 178.270 175.900 0.134 0.000 1.137 152 Y CA 0.157 58.319 58.100 0.104 0.000 1.181 152 Y CB -0.950 37.583 38.460 0.121 0.000 0.989 152 Y HN -0.203 nan 8.280 nan 0.000 0.527 153 V N 0.028 120.124 119.914 0.304 0.000 2.295 153 V HA -0.328 3.801 4.120 0.014 0.000 0.246 153 V C 2.603 178.843 176.094 0.244 0.000 1.049 153 V CA 1.813 64.275 62.300 0.269 0.000 1.024 153 V CB -1.438 30.474 31.823 0.148 0.000 0.648 153 V HN 0.412 nan 8.190 nan 0.000 0.447 154 A N -0.422 122.504 122.820 0.178 0.000 1.902 154 A HA -0.264 4.064 4.320 0.014 0.000 0.217 154 A C 2.172 179.835 177.584 0.132 0.000 1.181 154 A CA 2.037 54.159 52.037 0.142 0.000 0.623 154 A CB -0.496 18.564 19.000 0.100 0.000 0.818 154 A HN 0.639 nan 8.150 nan 0.000 0.443 155 E N -0.323 119.960 120.200 0.139 0.000 2.051 155 E HA -0.088 4.270 4.350 0.014 0.000 0.192 155 E C 2.355 178.986 176.600 0.051 0.000 0.991 155 E CA 0.968 57.425 56.400 0.094 0.000 0.799 155 E CB -0.307 29.461 29.700 0.114 0.000 0.748 155 E HN 0.612 nan 8.360 nan 0.000 0.449 156 A N 0.827 123.690 122.820 0.071 0.000 1.908 156 A HA -0.206 4.122 4.320 0.014 0.000 0.218 156 A C 2.383 180.013 177.584 0.075 0.000 1.181 156 A CA 2.024 54.037 52.037 -0.041 0.000 0.627 156 A CB -0.971 17.963 19.000 -0.110 0.000 0.818 156 A HN 0.195 nan 8.150 nan 0.000 0.445 157 T N -0.219 114.477 114.554 0.238 0.000 2.708 157 T HA -0.057 4.301 4.350 0.014 0.000 0.266 157 T C 2.009 176.785 174.700 0.127 0.000 1.037 157 T CA 1.562 63.848 62.100 0.310 0.000 1.146 157 T CB -0.785 68.270 68.868 0.311 0.000 0.865 157 T HN 0.601 nan 8.240 nan 0.000 0.435 158 G N 2.297 111.138 108.800 0.069 0.000 2.469 158 G HA2 -0.295 3.673 3.960 0.014 0.000 0.219 158 G HA3 -0.295 3.673 3.960 0.014 0.000 0.219 158 G C 1.652 176.531 174.900 -0.036 0.000 1.150 158 G CA 0.873 45.976 45.100 0.005 0.000 0.763 158 G HN 0.397 nan 8.290 nan 0.000 0.561 159 N N 0.347 119.011 118.700 -0.058 0.000 2.166 159 N HA -0.063 4.685 4.740 0.014 0.000 0.186 159 N C 1.900 177.312 175.510 -0.163 0.000 1.019 159 N CA 0.753 53.720 53.050 -0.139 0.000 0.856 159 N CB -0.519 37.843 38.487 -0.209 0.000 0.993 159 N HN 0.419 nan 8.380 nan 0.000 0.426 160 F N 1.179 121.010 119.950 -0.198 0.000 2.102 160 F HA -0.051 4.483 4.527 0.011 0.000 0.298 160 F C 2.200 177.820 175.800 -0.299 0.000 1.105 160 F CA 0.780 58.629 58.000 -0.252 0.000 1.239 160 F CB -0.154 38.644 39.000 -0.337 0.000 0.991 160 F HN -0.038 nan 8.300 nan 0.000 0.474 161 I N -0.947 119.561 120.570 -0.104 0.000 2.315 161 I HA -0.249 3.929 4.170 0.014 0.000 0.248 161 I C 2.202 178.238 176.117 -0.134 0.000 1.117 161 I CA 1.245 62.440 61.300 -0.175 0.000 1.404 161 I CB -0.702 37.188 38.000 -0.183 0.000 1.071 161 I HN 0.086 nan 8.210 nan 0.000 0.419 162 T N 0.604 115.088 114.554 -0.117 0.000 2.708 162 T HA -0.129 4.230 4.350 0.014 0.000 0.266 162 T C 2.031 176.638 174.700 -0.157 0.000 1.037 162 T CA 1.456 63.479 62.100 -0.128 0.000 1.146 162 T CB -0.284 68.520 68.868 -0.107 0.000 0.865 162 T HN 0.113 nan 8.240 nan 0.000 0.435 163 V N 1.558 121.386 119.914 -0.143 0.000 2.343 163 V HA -0.197 3.931 4.120 0.014 0.000 0.247 163 V C 2.484 178.489 176.094 -0.148 0.000 1.051 163 V CA 1.682 63.893 62.300 -0.147 0.000 1.036 163 V CB -0.726 31.013 31.823 -0.140 0.000 0.654 163 V HN 0.467 nan 8.190 nan 0.000 0.451 164 M N -0.094 119.432 119.600 -0.123 0.000 2.080 164 M HA -0.222 4.267 4.480 0.014 0.000 0.260 164 M C 2.043 178.260 176.300 -0.138 0.000 1.068 164 M CA 2.066 57.294 55.300 -0.119 0.000 1.109 164 M CB -0.704 31.828 32.600 -0.113 0.000 1.342 164 M HN 0.286 nan 8.290 nan 0.000 0.405 165 D N 0.512 120.819 120.400 -0.155 0.000 2.123 165 D HA -0.114 4.535 4.640 0.014 0.000 0.196 165 D C 1.992 178.147 176.300 -0.243 0.000 0.992 165 D CA 1.677 55.577 54.000 -0.168 0.000 0.833 165 D CB -0.225 40.479 40.800 -0.160 0.000 0.954 165 D HN 0.359 nan 8.370 nan 0.000 0.455 166 A N 0.427 123.044 122.820 -0.338 0.000 1.877 166 A HA -0.146 4.182 4.320 0.014 0.000 0.216 166 A C 2.384 179.765 177.584 -0.337 0.000 1.186 166 A CA 1.059 52.736 52.037 -0.599 0.000 0.620 166 A CB -0.826 17.805 19.000 -0.616 0.000 0.822 166 A HN 0.237 nan 8.150 nan 0.000 0.443 167 L N -0.782 120.331 121.223 -0.184 0.000 2.046 167 L HA -0.197 4.152 4.340 0.014 0.000 0.208 167 L C 2.418 179.250 176.870 -0.063 0.000 1.077 167 L CA 1.741 56.526 54.840 -0.091 0.000 0.747 167 L CB -0.410 41.592 42.059 -0.096 0.000 0.896 167 L HN 0.329 nan 8.230 nan 0.000 0.432 168 K N 0.024 120.374 120.400 -0.083 0.000 2.362 168 K HA -0.067 4.262 4.320 0.014 0.000 0.200 168 K C 1.597 178.172 176.600 -0.043 0.000 1.046 168 K CA 0.799 57.052 56.287 -0.056 0.000 0.952 168 K CB -0.012 32.450 32.500 -0.063 0.000 0.753 168 K HN 0.301 nan 8.250 nan 0.000 0.466 169 L N 0.876 122.061 121.223 -0.063 0.000 2.628 169 L HA 0.093 4.442 4.340 0.014 0.000 0.229 169 L C -0.280 176.656 176.870 0.110 0.000 1.137 169 L CA -0.100 54.739 54.840 -0.001 0.000 0.909 169 L CB -0.124 41.907 42.059 -0.046 0.000 1.137 169 L HN 0.274 nan 8.230 nan 0.000 0.470 170 N N -1.675 117.080 118.700 0.092 0.000 2.882 170 N HA -0.233 4.515 4.740 0.014 0.000 0.249 170 N C -0.267 175.362 175.510 0.198 0.000 1.079 170 N CA 0.624 53.743 53.050 0.115 0.000 0.800 170 N CB -1.692 36.841 38.487 0.076 0.000 1.124 170 N HN 0.370 nan 8.380 nan 0.000 0.557 171 Y N 1.410 121.696 120.300 -0.024 0.000 2.544 171 Y HA 0.010 4.561 4.550 0.002 0.000 0.330 171 Y C 1.767 177.652 175.900 -0.025 0.000 1.136 171 Y CA 0.130 58.217 58.100 -0.023 0.000 1.417 171 Y CB 0.400 38.843 38.460 -0.029 0.000 1.229 171 Y HN 0.239 nan 8.280 nan 0.000 0.532 172 N N 1.048 119.802 118.700 0.089 0.000 2.081 172 N HA 0.201 4.950 4.740 0.014 0.000 0.230 172 N C -0.796 174.736 175.510 0.036 0.000 1.351 172 N CA -0.162 52.920 53.050 0.053 0.000 0.840 172 N CB 0.210 38.721 38.487 0.040 0.000 1.189 172 N HN 0.380 nan 8.380 nan 0.000 0.503 173 A N 0.770 123.601 122.820 0.018 0.000 2.306 173 A HA 0.480 4.809 4.320 0.014 0.000 0.330 173 A C 1.162 178.765 177.584 0.032 0.000 1.146 173 A CA -0.589 51.454 52.037 0.010 0.000 0.827 173 A CB 1.403 20.386 19.000 -0.027 0.000 1.178 173 A HN 0.170 nan 8.150 nan 0.000 0.490 174 K N 0.605 121.028 120.400 0.037 0.000 2.044 174 K HA -0.230 4.098 4.320 0.014 0.000 0.210 174 K C 1.009 177.644 176.600 0.058 0.000 1.049 174 K CA 2.361 58.681 56.287 0.056 0.000 0.927 174 K CB -0.229 32.287 32.500 0.026 0.000 0.713 174 K HN 0.863 nan 8.250 nan 0.000 0.443 175 D N -0.266 120.144 120.400 0.018 0.000 2.310 175 D HA -0.171 4.477 4.640 0.014 0.000 0.212 175 D C 1.556 177.870 176.300 0.023 0.000 0.965 175 D CA 0.941 54.947 54.000 0.012 0.000 0.879 175 D CB -0.029 40.761 40.800 -0.018 0.000 0.921 175 D HN 0.513 nan 8.370 nan 0.000 0.510 176 Q N 0.015 119.824 119.800 0.014 0.000 2.226 176 Q HA 0.167 4.515 4.340 0.014 0.000 0.199 176 Q C 2.485 178.567 176.000 0.138 0.000 0.945 176 Q CA 0.310 56.132 55.803 0.032 0.000 0.861 176 Q CB 0.354 29.036 28.738 -0.094 0.000 0.953 176 Q HN 0.244 nan 8.270 nan 0.000 0.490 177 L N -0.206 121.086 121.223 0.116 0.000 2.249 177 L HA -0.048 4.300 4.340 0.014 0.000 0.207 177 L C 2.533 179.447 176.870 0.073 0.000 1.090 177 L CA 0.598 55.492 54.840 0.091 0.000 0.802 177 L CB -0.476 41.618 42.059 0.058 0.000 0.947 177 L HN 0.372 nan 8.230 nan 0.000 0.453 178 H N 1.490 120.574 119.070 0.024 0.000 2.319 178 H HA -0.125 4.438 4.556 0.012 0.000 0.299 178 H C -0.573 174.757 175.328 0.004 0.000 1.092 178 H CA 2.049 58.107 56.048 0.017 0.000 1.302 178 H CB -0.754 29.020 29.762 0.020 0.000 1.373 178 H HN 0.158 nan 8.280 nan 0.000 0.497 179 P HA -0.097 nan 4.420 nan 0.000 0.217 179 P C 2.024 179.297 177.300 -0.045 0.000 1.150 179 P CA 0.985 64.103 63.100 0.030 0.000 0.832 179 P CB -0.174 31.564 31.700 0.064 0.000 0.787 180 L N -1.418 119.784 121.223 -0.034 0.000 2.017 180 L HA -0.149 4.199 4.340 0.014 0.000 0.208 180 L C 2.534 179.324 176.870 -0.133 0.000 1.073 180 L CA 1.355 56.153 54.840 -0.071 0.000 0.745 180 L CB -1.063 40.967 42.059 -0.050 0.000 0.894 180 L HN -0.065 nan 8.230 nan 0.000 0.432 181 L N -0.455 120.678 121.223 -0.150 0.000 2.093 181 L HA -0.163 4.186 4.340 0.014 0.000 0.208 181 L C 2.893 179.633 176.870 -0.216 0.000 1.085 181 L CA 0.944 55.673 54.840 -0.186 0.000 0.755 181 L CB -0.688 41.276 42.059 -0.158 0.000 0.904 181 L HN 0.240 nan 8.230 nan 0.000 0.435 182 A N 0.030 122.695 122.820 -0.259 0.000 1.858 182 A HA -0.264 4.065 4.320 0.014 0.000 0.216 182 A C 2.205 179.696 177.584 -0.155 0.000 1.190 182 A CA 1.979 53.880 52.037 -0.227 0.000 0.617 182 A CB -0.506 18.361 19.000 -0.222 0.000 0.827 182 A HN 0.340 nan 8.150 nan 0.000 0.443 183 E N -0.352 119.766 120.200 -0.136 0.000 2.110 183 E HA -0.151 4.207 4.350 0.014 0.000 0.193 183 E C 1.787 178.285 176.600 -0.170 0.000 0.988 183 E CA 1.108 57.434 56.400 -0.123 0.000 0.804 183 E CB -0.448 29.196 29.700 -0.094 0.000 0.745 183 E HN 0.418 nan 8.360 nan 0.000 0.458 184 L N 0.187 121.277 121.223 -0.222 0.000 1.990 184 L HA -0.169 4.179 4.340 0.014 0.000 0.213 184 L C 2.177 178.860 176.870 -0.310 0.000 1.072 184 L CA 1.841 56.478 54.840 -0.339 0.000 0.755 184 L CB -0.675 41.125 42.059 -0.431 0.000 0.889 184 L HN 0.260 nan 8.230 nan 0.000 0.432 185 L N -1.176 119.912 121.223 -0.226 0.000 2.093 185 L HA -0.212 4.137 4.340 0.014 0.000 0.208 185 L C 2.524 179.323 176.870 -0.118 0.000 1.085 185 L CA 1.289 56.036 54.840 -0.155 0.000 0.755 185 L CB -0.438 41.552 42.059 -0.115 0.000 0.904 185 L HN 0.309 nan 8.230 nan 0.000 0.435 186 I N -0.233 120.265 120.570 -0.121 0.000 2.163 186 I HA -0.327 3.852 4.170 0.014 0.000 0.243 186 I C 2.811 178.850 176.117 -0.130 0.000 1.085 186 I CA 1.767 63.003 61.300 -0.107 0.000 1.347 186 I CB -0.345 37.597 38.000 -0.097 0.000 1.044 186 I HN 0.362 nan 8.210 nan 0.000 0.408 187 S N 1.007 116.615 115.700 -0.154 0.000 2.383 187 S HA -0.130 4.349 4.470 0.014 0.000 0.227 187 S C 2.013 176.541 174.600 -0.120 0.000 1.026 187 S CA 0.883 58.990 58.200 -0.154 0.000 0.981 187 S CB -0.839 62.275 63.200 -0.143 0.000 0.818 187 S HN 0.393 nan 8.310 nan 0.000 0.472 188 I N 2.633 123.118 120.570 -0.142 0.000 2.179 188 I HA -0.194 3.984 4.170 0.014 0.000 0.242 188 I C 2.580 178.758 176.117 0.102 0.000 1.088 188 I CA 1.312 62.587 61.300 -0.042 0.000 1.357 188 I CB -0.520 37.460 38.000 -0.033 0.000 1.051 188 I HN 0.369 nan 8.210 nan 0.000 0.409 189 N N 0.741 119.465 118.700 0.040 0.000 2.289 189 N HA -0.142 4.606 4.740 0.014 0.000 0.184 189 N C 1.891 177.416 175.510 0.025 0.000 1.016 189 N CA 1.019 54.102 53.050 0.055 0.000 0.872 189 N CB -0.134 38.362 38.487 0.016 0.000 0.973 189 N HN 0.404 nan 8.380 nan 0.000 0.433 190 R N 0.392 120.843 120.500 -0.081 0.000 2.092 190 R HA -0.018 4.330 4.340 0.014 0.000 0.231 190 R C 2.157 178.472 176.300 0.027 0.000 1.119 190 R CA 0.730 56.684 56.100 -0.243 0.000 0.970 190 R CB -0.121 29.734 30.300 -0.742 0.000 0.864 190 R HN 0.044 nan 8.270 nan 0.000 0.440 191 V N -0.463 119.553 119.914 0.170 0.000 2.323 191 V HA -0.074 4.054 4.120 0.014 0.000 0.244 191 V C 1.160 177.485 176.094 0.385 0.000 1.041 191 V CA 1.524 64.036 62.300 0.353 0.000 1.025 191 V CB 0.053 32.102 31.823 0.377 0.000 0.656 191 V HN 0.337 nan 8.190 nan 0.000 0.451 192 T N -1.442 113.300 114.554 0.315 0.000 2.957 192 T HA 0.307 4.665 4.350 0.014 0.000 0.336 192 T C -0.191 174.656 174.700 0.245 0.000 1.462 192 T CA -0.695 61.590 62.100 0.309 0.000 1.073 192 T CB 1.466 70.567 68.868 0.389 0.000 1.319 192 T HN 0.053 nan 8.240 nan 0.000 0.485 193 R N 1.833 122.447 120.500 0.190 0.000 2.359 193 R HA 0.210 4.558 4.340 0.014 0.000 0.231 193 R C -0.456 175.940 176.300 0.159 0.000 0.913 193 R CA -0.216 55.974 56.100 0.150 0.000 1.075 193 R CB -0.118 30.241 30.300 0.099 0.000 1.087 193 R HN 0.569 nan 8.270 nan 0.000 0.515 194 D N 1.416 121.939 120.400 0.205 0.000 2.362 194 D HA 0.018 4.667 4.640 0.014 0.000 0.242 194 D C -0.044 176.404 176.300 0.247 0.000 1.132 194 D CA 0.144 54.263 54.000 0.197 0.000 0.907 194 D CB 0.698 41.621 40.800 0.205 0.000 1.195 194 D HN -0.139 nan 8.370 nan 0.000 0.429 195 D N -0.111 120.386 120.400 0.161 0.000 2.339 195 D HA 0.397 5.045 4.640 0.014 0.000 0.245 195 D C -0.621 175.811 176.300 0.221 0.000 1.115 195 D CA -0.101 53.950 54.000 0.085 0.000 0.917 195 D CB 0.342 41.156 40.800 0.023 0.000 1.192 195 D HN 0.287 nan 8.370 nan 0.000 0.428 196 F N -1.218 118.786 119.950 0.090 0.000 2.741 196 F HA 0.378 4.913 4.527 0.013 0.000 0.313 196 F C -0.261 175.591 175.800 0.087 0.000 1.153 196 F CA -1.253 56.798 58.000 0.085 0.000 0.931 196 F CB 0.596 39.660 39.000 0.107 0.000 1.335 196 F HN 0.133 nan 8.300 nan 0.000 0.460 197 E N 1.397 121.775 120.200 0.297 0.000 2.465 197 E HA 0.044 4.402 4.350 0.014 0.000 0.260 197 E C -0.220 176.471 176.600 0.153 0.000 0.980 197 E CA 0.831 57.331 56.400 0.168 0.000 0.927 197 E CB 0.089 29.880 29.700 0.152 0.000 0.934 197 E HN 0.775 nan 8.360 nan 0.000 0.459 198 N N 1.738 120.469 118.700 0.051 0.000 2.863 198 N HA -0.259 4.490 4.740 0.014 0.000 0.245 198 N C 0.897 176.380 175.510 -0.044 0.000 1.001 198 N CA 1.273 54.360 53.050 0.061 0.000 0.901 198 N CB -0.870 37.712 38.487 0.158 0.000 1.124 198 N HN 0.603 nan 8.380 nan 0.000 0.582 199 R N 0.421 120.702 120.500 -0.365 0.000 2.083 199 R HA 0.015 4.364 4.340 0.014 0.000 0.237 199 R C 1.683 177.865 176.300 -0.197 0.000 1.137 199 R CA 1.983 57.768 56.100 -0.526 0.000 0.951 199 R CB -0.255 29.421 30.300 -1.040 0.000 0.851 199 R HN 0.223 nan 8.270 nan 0.000 0.434 200 S N 0.377 115.991 115.700 -0.143 0.000 2.383 200 S HA -0.121 4.357 4.470 0.014 0.000 0.227 200 S C 1.644 176.235 174.600 -0.014 0.000 1.026 200 S CA 1.389 59.550 58.200 -0.066 0.000 0.981 200 S CB -0.101 63.066 63.200 -0.055 0.000 0.818 200 S HN 0.239 nan 8.310 nan 0.000 0.472 201 K N 1.556 121.970 120.400 0.023 0.000 2.097 201 K HA 0.084 4.412 4.320 0.014 0.000 0.206 201 K C 1.743 178.466 176.600 0.206 0.000 1.049 201 K CA 1.099 57.439 56.287 0.089 0.000 0.933 201 K CB -0.361 32.230 32.500 0.152 0.000 0.717 201 K HN 0.303 nan 8.250 nan 0.000 0.442 202 L N 0.084 121.420 121.223 0.189 0.000 2.109 202 L HA -0.098 4.251 4.340 0.014 0.000 0.207 202 L C 2.213 179.173 176.870 0.150 0.000 1.086 202 L CA 0.938 55.909 54.840 0.218 0.000 0.760 202 L CB -0.434 41.696 42.059 0.118 0.000 0.910 202 L HN 0.156 nan 8.230 nan 0.000 0.437 203 I N 0.139 120.747 120.570 0.064 0.000 2.118 203 I HA -0.338 3.840 4.170 0.014 0.000 0.241 203 I C 2.171 178.319 176.117 0.052 0.000 1.070 203 I CA 1.406 62.728 61.300 0.035 0.000 1.327 203 I CB -0.498 37.500 38.000 -0.003 0.000 1.034 203 I HN 0.251 nan 8.210 nan 0.000 0.405 204 D N 0.107 120.522 120.400 0.025 0.000 2.116 204 D HA -0.232 4.417 4.640 0.014 0.000 0.193 204 D C 1.921 178.220 176.300 -0.002 0.000 0.998 204 D CA 1.506 55.483 54.000 -0.039 0.000 0.836 204 D CB -0.404 40.310 40.800 -0.143 0.000 0.951 204 D HN 0.436 nan 8.370 nan 0.000 0.449 205 W N 0.946 122.252 121.300 0.010 0.000 2.355 205 W HA -0.005 4.664 4.660 0.015 0.000 0.309 205 W C 2.489 179.020 176.519 0.019 0.000 1.206 205 W CA 0.158 57.514 57.345 0.018 0.000 1.284 205 W CB -0.357 29.114 29.460 0.020 0.000 1.145 205 W HN -0.067 nan 8.180 nan 0.000 0.502 206 I N -0.254 120.462 120.570 0.243 0.000 2.394 206 I HA -0.271 3.907 4.170 0.014 0.000 0.251 206 I C 1.901 178.117 176.117 0.166 0.000 1.136 206 I CA 1.034 62.420 61.300 0.142 0.000 1.425 206 I CB -0.313 37.684 38.000 -0.006 0.000 1.079 206 I HN -0.214 nan 8.210 nan 0.000 0.425 207 V N 1.093 121.077 119.914 0.116 0.000 2.295 207 V HA -0.296 3.832 4.120 0.014 0.000 0.246 207 V C 2.574 178.715 176.094 0.080 0.000 1.049 207 V CA 1.931 64.281 62.300 0.084 0.000 1.024 207 V CB -0.864 30.981 31.823 0.037 0.000 0.648 207 V HN 0.403 nan 8.190 nan 0.000 0.447 208 R N -0.499 120.043 120.500 0.069 0.000 2.083 208 R HA -0.116 4.232 4.340 0.014 0.000 0.237 208 R C 2.266 178.637 176.300 0.118 0.000 1.137 208 R CA 1.831 57.965 56.100 0.056 0.000 0.951 208 R CB -0.434 29.858 30.300 -0.013 0.000 0.851 208 R HN 0.458 nan 8.270 nan 0.000 0.434 209 I N 0.715 121.403 120.570 0.197 0.000 2.315 209 I HA -0.252 3.927 4.170 0.014 0.000 0.248 209 I C 2.039 178.247 176.117 0.152 0.000 1.117 209 I CA 0.972 62.394 61.300 0.203 0.000 1.404 209 I CB -0.314 37.836 38.000 0.250 0.000 1.071 209 I HN 0.171 nan 8.210 nan 0.000 0.419 210 N N 1.313 120.117 118.700 0.173 0.000 2.272 210 N HA -0.201 4.548 4.740 0.014 0.000 0.185 210 N C 1.560 177.070 175.510 0.000 0.000 1.014 210 N CA 1.436 54.511 53.050 0.041 0.000 0.870 210 N CB -0.012 38.524 38.487 0.081 0.000 0.975 210 N HN 0.240 nan 8.380 nan 0.000 0.433 211 K N -0.576 119.841 120.400 0.029 0.000 2.426 211 K HA 0.120 4.449 4.320 0.014 0.000 0.193 211 K C 0.062 176.669 176.600 0.011 0.000 1.028 211 K CA -0.091 56.203 56.287 0.012 0.000 1.047 211 K CB 0.241 32.750 32.500 0.014 0.000 0.821 211 K HN 0.194 nan 8.250 nan 0.000 0.513 212 L N 1.347 122.583 121.223 0.022 0.000 2.467 212 L HA 0.012 4.360 4.340 0.014 0.000 0.270 212 L C 0.479 177.350 176.870 0.002 0.000 1.205 212 L CA -0.116 54.737 54.840 0.021 0.000 0.828 212 L CB 0.789 42.871 42.059 0.039 0.000 1.101 212 L HN 0.012 nan 8.230 nan 0.000 0.479 213 S N 1.573 117.275 115.700 0.002 0.000 2.632 213 S HA 0.367 4.845 4.470 0.014 0.000 0.267 213 S C 0.076 174.671 174.600 -0.008 0.000 1.276 213 S CA -0.705 57.492 58.200 -0.006 0.000 0.998 213 S CB 1.000 64.198 63.200 -0.003 0.000 0.953 213 S HN 0.250 nan 8.310 nan 0.000 0.547 214 I N 2.625 123.187 120.570 -0.014 0.000 2.460 214 I HA 0.250 4.428 4.170 0.014 0.000 0.297 214 I C 1.403 177.513 176.117 -0.013 0.000 1.139 214 I CA 0.610 61.900 61.300 -0.017 0.000 1.340 214 I CB -1.124 36.863 38.000 -0.021 0.000 1.444 214 I HN 1.028 nan 8.210 nan 0.000 0.557 215 G N 4.497 113.291 108.800 -0.010 0.000 2.164 215 G HA2 -0.158 3.810 3.960 0.014 0.000 0.154 215 G HA3 -0.158 3.810 3.960 0.014 0.000 0.154 215 G C -0.144 174.756 174.900 -0.001 0.000 1.014 215 G CA -0.667 44.428 45.100 -0.009 0.000 0.683 215 G HN 0.458 nan 8.290 nan 0.000 0.500 216 D N 1.417 121.820 120.400 0.006 0.000 2.304 216 D HA 0.590 5.238 4.640 0.014 0.000 0.247 216 D C 0.945 177.259 176.300 0.022 0.000 1.089 216 D CA 1.031 55.041 54.000 0.016 0.000 0.910 216 D CB 1.498 42.312 40.800 0.023 0.000 1.199 216 D HN 0.424 nan 8.370 nan 0.000 0.426 217 T N -1.330 113.241 114.554 0.028 0.000 2.924 217 T HA 0.528 4.886 4.350 0.014 0.000 0.291 217 T C -0.198 174.535 174.700 0.054 0.000 1.045 217 T CA -1.030 61.091 62.100 0.035 0.000 1.015 217 T CB 1.000 69.882 68.868 0.024 0.000 1.103 217 T HN -0.013 nan 8.240 nan 0.000 0.496 218 L N 2.066 123.329 121.223 0.067 0.000 2.426 218 L HA 0.355 4.704 4.340 0.014 0.000 0.271 218 L C 1.292 178.202 176.870 0.068 0.000 1.169 218 L CA 0.419 55.312 54.840 0.088 0.000 0.836 218 L CB 0.467 42.579 42.059 0.088 0.000 1.112 218 L HN 0.927 nan 8.230 nan 0.000 0.465 219 T N 1.993 116.594 114.554 0.078 0.000 2.903 219 T HA -0.033 4.325 4.350 0.014 0.000 0.314 219 T C 1.375 176.109 174.700 0.056 0.000 1.078 219 T CA -0.059 62.079 62.100 0.062 0.000 1.114 219 T CB 0.367 69.276 68.868 0.069 0.000 0.987 219 T HN 0.711 nan 8.240 nan 0.000 0.548 220 E N 0.563 120.788 120.200 0.042 0.000 2.118 220 E HA -0.176 4.182 4.350 0.014 0.000 0.195 220 E C 2.162 178.787 176.600 0.041 0.000 0.992 220 E CA 1.715 58.136 56.400 0.035 0.000 0.804 220 E CB 0.036 29.752 29.700 0.027 0.000 0.741 220 E HN 0.829 nan 8.360 nan 0.000 0.458 221 T N -2.202 112.383 114.554 0.051 0.000 3.014 221 T HA -0.071 4.287 4.350 0.014 0.000 0.263 221 T C 1.750 176.511 174.700 0.101 0.000 1.078 221 T CA 0.758 62.894 62.100 0.061 0.000 1.135 221 T CB -0.046 68.852 68.868 0.050 0.000 0.895 221 T HN 0.131 nan 8.240 nan 0.000 0.480 222 Q N 0.352 120.231 119.800 0.132 0.000 2.096 222 Q HA -0.039 4.309 4.340 0.014 0.000 0.204 222 Q C 2.299 178.362 176.000 0.105 0.000 0.982 222 Q CA 1.565 57.508 55.803 0.233 0.000 0.850 222 Q CB -0.280 28.622 28.738 0.274 0.000 0.901 222 Q HN 0.463 nan 8.270 nan 0.000 0.422 223 I N 0.560 121.146 120.570 0.027 0.000 2.208 223 I HA -0.256 3.923 4.170 0.014 0.000 0.245 223 I C 2.403 178.498 176.117 -0.037 0.000 1.097 223 I CA 1.339 62.609 61.300 -0.049 0.000 1.363 223 I CB -0.785 37.206 38.000 -0.016 0.000 1.051 223 I HN 0.185 nan 8.210 nan 0.000 0.413 224 R N 1.371 121.885 120.500 0.024 0.000 2.066 224 R HA -0.177 4.171 4.340 0.014 0.000 0.232 224 R C 2.192 178.549 176.300 0.096 0.000 1.131 224 R CA 1.752 57.880 56.100 0.048 0.000 0.955 224 R CB -0.625 29.703 30.300 0.047 0.000 0.851 224 R HN 0.427 nan 8.270 nan 0.000 0.432 225 E N 0.023 120.301 120.200 0.131 0.000 2.033 225 E HA -0.236 4.122 4.350 0.014 0.000 0.199 225 E C 1.918 178.660 176.600 0.238 0.000 1.011 225 E CA 1.664 58.209 56.400 0.243 0.000 0.815 225 E CB -0.330 29.599 29.700 0.382 0.000 0.755 225 E HN 0.371 nan 8.360 nan 0.000 0.451 226 L N 1.077 122.254 121.223 -0.076 0.000 2.043 226 L HA -0.214 4.135 4.340 0.014 0.000 0.212 226 L C 2.548 179.291 176.870 -0.211 0.000 1.075 226 L CA 1.307 55.816 54.840 -0.552 0.000 0.752 226 L CB -0.429 40.958 42.059 -1.119 0.000 0.891 226 L HN 0.425 nan 8.230 nan 0.000 0.432 227 L N -1.097 120.069 121.223 -0.095 0.000 1.989 227 L HA -0.318 4.030 4.340 0.014 0.000 0.211 227 L C 2.578 179.483 176.870 0.059 0.000 1.071 227 L CA 1.866 56.693 54.840 -0.022 0.000 0.749 227 L CB -0.467 41.596 42.059 0.005 0.000 0.890 227 L HN 0.239 nan 8.230 nan 0.000 0.431 228 F N 1.195 121.150 119.950 0.008 0.000 2.095 228 F HA -0.305 4.228 4.527 0.011 0.000 0.298 228 F C 2.216 178.061 175.800 0.077 0.000 1.104 228 F CA 2.103 60.130 58.000 0.045 0.000 1.232 228 F CB -0.268 38.769 39.000 0.061 0.000 0.987 228 F HN 0.211 nan 8.300 nan 0.000 0.475 229 D N 0.459 120.989 120.400 0.218 0.000 2.144 229 D HA -0.169 4.479 4.640 0.014 0.000 0.199 229 D C 2.491 178.846 176.300 0.091 0.000 0.984 229 D CA 1.334 55.449 54.000 0.191 0.000 0.834 229 D CB -0.546 40.470 40.800 0.360 0.000 0.955 229 D HN 0.342 nan 8.370 nan 0.000 0.465 230 L N 0.807 122.065 121.223 0.059 0.000 2.017 230 L HA -0.170 4.178 4.340 0.014 0.000 0.208 230 L C 2.400 179.322 176.870 0.087 0.000 1.073 230 L CA 1.238 56.149 54.840 0.119 0.000 0.745 230 L CB -0.263 41.831 42.059 0.058 0.000 0.894 230 L HN -0.005 nan 8.230 nan 0.000 0.432 231 E N -0.355 119.822 120.200 -0.040 0.000 2.058 231 E HA -0.292 4.066 4.350 0.014 0.000 0.194 231 E C 2.063 178.590 176.600 -0.122 0.000 0.997 231 E CA 1.297 57.643 56.400 -0.090 0.000 0.801 231 E CB -0.191 29.410 29.700 -0.166 0.000 0.746 231 E HN 0.205 nan 8.360 nan 0.000 0.450 232 L N 0.976 122.062 121.223 -0.228 0.000 2.017 232 L HA -0.145 4.203 4.340 0.014 0.000 0.208 232 L C 2.234 179.106 176.870 0.003 0.000 1.073 232 L CA 2.110 56.846 54.840 -0.174 0.000 0.745 232 L CB -1.018 40.895 42.059 -0.244 0.000 0.894 232 L HN 0.067 nan 8.230 nan 0.000 0.432 233 A N -1.501 121.393 122.820 0.122 0.000 1.908 233 A HA -0.323 4.005 4.320 0.014 0.000 0.218 233 A C 2.322 179.962 177.584 0.094 0.000 1.181 233 A CA 2.020 54.260 52.037 0.338 0.000 0.627 233 A CB -1.231 18.093 19.000 0.540 0.000 0.818 233 A HN 0.603 nan 8.150 nan 0.000 0.445 234 Y N 0.736 120.801 120.300 -0.390 0.000 2.097 234 Y HA -0.245 4.315 4.550 0.015 0.000 0.282 234 Y C 2.354 178.024 175.900 -0.382 0.000 1.152 234 Y CA 2.335 59.876 58.100 -0.930 0.000 1.136 234 Y CB -0.536 37.386 38.460 -0.897 0.000 0.975 234 Y HN 0.362 nan 8.280 nan 0.000 0.498 235 K N -0.470 119.684 120.400 -0.411 0.000 2.059 235 K HA -0.203 4.125 4.320 0.014 0.000 0.212 235 K C 2.206 178.683 176.600 -0.205 0.000 1.050 235 K CA 2.138 58.233 56.287 -0.320 0.000 0.927 235 K CB -0.348 32.051 32.500 -0.167 0.000 0.714 235 K HN 0.325 nan 8.250 nan 0.000 0.447 236 S N 0.023 115.656 115.700 -0.111 0.000 2.371 236 S HA -0.084 4.395 4.470 0.014 0.000 0.224 236 S C 1.487 175.960 174.600 -0.213 0.000 1.029 236 S CA 1.027 59.206 58.200 -0.036 0.000 0.978 236 S CB -0.395 62.927 63.200 0.205 0.000 0.833 236 S HN 0.438 nan 8.310 nan 0.000 0.466 237 F N 1.374 120.986 119.950 -0.564 0.000 2.095 237 F HA -0.209 4.327 4.527 0.015 0.000 0.298 237 F C 2.158 177.652 175.800 -0.509 0.000 1.104 237 F CA 1.574 59.087 58.000 -0.811 0.000 1.232 237 F CB -0.507 38.071 39.000 -0.704 0.000 0.987 237 F HN 0.233 nan 8.300 nan 0.000 0.475 238 Y N 1.052 120.969 120.300 -0.639 0.000 2.165 238 Y HA -0.194 4.365 4.550 0.015 0.000 0.286 238 Y C 2.340 177.950 175.900 -0.484 0.000 1.155 238 Y CA 1.513 59.238 58.100 -0.624 0.000 1.164 238 Y CB -0.959 37.115 38.460 -0.644 0.000 0.978 238 Y HN 0.127 nan 8.280 nan 0.000 0.513 239 A N 0.026 122.631 122.820 -0.358 0.000 2.019 239 A HA -0.158 4.170 4.320 0.014 0.000 0.219 239 A C 2.274 179.648 177.584 -0.350 0.000 1.164 239 A CA 1.620 53.469 52.037 -0.313 0.000 0.644 239 A CB -1.063 17.851 19.000 -0.143 0.000 0.805 239 A HN 0.581 nan 8.150 nan 0.000 0.449 240 L N -0.547 120.420 121.223 -0.426 0.000 2.376 240 L HA 0.028 4.377 4.340 0.014 0.000 0.219 240 L C 0.800 177.425 176.870 -0.409 0.000 1.133 240 L CA 0.017 54.645 54.840 -0.352 0.000 0.816 240 L CB -0.285 41.532 42.059 -0.405 0.000 0.933 240 L HN 0.356 nan 8.230 nan 0.000 0.449 241 L N 0.000 120.841 121.223 -0.636 0.000 2.949 241 L HA 0.000 4.348 4.340 0.014 0.000 0.249 241 L CA 0.000 54.478 54.840 -0.603 0.000 0.813 241 L CB 0.000 41.605 42.059 -0.757 0.000 0.961 241 L HN 0.000 nan 8.230 nan 0.000 0.502