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 1srs_1_A DATA FIRST_RESID 140 DATA SEQUENCE TRGRVKIKME FIDNKLRRYT TFSKRKTGIM KKAYELSTLT GTQVLLLVAS DATA SEQUENCE ETGHVYTFAT RKLQPMITSE TGKALIQTCL NSPD 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 140 T HA 0.000 nan 4.350 nan 0.000 0.228 140 T C 0.000 174.698 174.700 -0.003 0.000 1.109 140 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 140 T CB 0.000 68.866 68.868 -0.004 0.000 0.612 141 R N 0.419 120.917 120.500 -0.003 0.000 2.159 141 R HA 0.214 4.554 4.340 0.000 0.000 0.237 141 R C 1.086 177.383 176.300 -0.004 0.000 1.131 141 R CA 1.946 58.044 56.100 -0.003 0.000 0.982 141 R CB -0.803 29.494 30.300 -0.004 0.000 0.868 141 R HN 1.083 nan 8.270 nan 0.000 0.453 142 G N -0.053 108.745 108.800 -0.004 0.000 2.526 142 G HA2 -0.260 3.700 3.960 0.000 0.000 0.250 142 G HA3 -0.260 3.700 3.960 0.000 0.000 0.250 142 G C -1.192 173.705 174.900 -0.005 0.000 1.289 142 G CA -0.180 44.917 45.100 -0.005 0.000 0.947 142 G HN 0.409 nan 8.290 nan 0.000 0.517 143 R N -0.815 119.682 120.500 -0.006 0.000 2.594 143 R HA 0.527 4.867 4.340 0.000 0.000 0.272 143 R C -0.023 176.274 176.300 -0.005 0.000 1.074 143 R CA -0.214 55.883 56.100 -0.006 0.000 1.105 143 R CB 0.559 30.855 30.300 -0.007 0.000 1.008 143 R HN 0.593 nan 8.270 nan 0.000 0.472 144 V N 3.913 123.824 119.914 -0.005 0.000 2.628 144 V HA 0.235 4.355 4.120 0.000 0.000 0.306 144 V C -0.301 175.791 176.094 -0.004 0.000 1.045 144 V CA -0.911 61.386 62.300 -0.004 0.000 0.905 144 V CB 1.856 33.676 31.823 -0.005 0.000 0.997 144 V HN 0.755 nan 8.190 nan 0.000 0.436 145 K N 4.511 124.910 120.400 -0.003 0.000 2.237 145 K HA 0.270 4.590 4.320 0.000 0.000 0.283 145 K C -0.528 176.071 176.600 -0.001 0.000 1.080 145 K CA -0.129 56.157 56.287 -0.001 0.000 0.965 145 K CB 0.032 32.532 32.500 -0.001 0.000 1.098 145 K HN 0.386 nan 8.250 nan 0.000 0.434 146 I N 4.005 124.575 120.570 -0.001 0.000 2.452 146 I HA 0.025 4.195 4.170 0.000 0.000 0.287 146 I C 0.682 176.801 176.117 0.004 0.000 1.079 146 I CA -0.187 61.113 61.300 0.000 0.000 1.387 146 I CB 0.404 38.404 38.000 -0.001 0.000 1.404 146 I HN 0.363 nan 8.210 nan 0.000 0.522 147 K N 6.453 126.857 120.400 0.005 0.000 2.416 147 K HA 0.165 4.485 4.320 0.000 0.000 0.283 147 K C 0.039 176.649 176.600 0.017 0.000 1.037 147 K CA -0.470 55.824 56.287 0.010 0.000 0.995 147 K CB 0.467 32.972 32.500 0.010 0.000 0.938 147 K HN 0.376 nan 8.250 nan 0.000 0.475 148 M N 4.972 124.585 119.600 0.021 0.000 2.720 148 M HA -0.038 4.442 4.480 0.000 0.000 0.328 148 M C 0.134 176.461 176.300 0.044 0.000 1.682 148 M CA 1.188 56.507 55.300 0.031 0.000 1.381 148 M CB -1.788 30.828 32.600 0.027 0.000 1.868 148 M HN 0.680 nan 8.290 nan 0.000 0.459 149 E N 1.847 122.082 120.200 0.059 0.000 2.422 149 E HA 0.316 4.666 4.350 0.000 0.000 0.280 149 E C -1.390 175.295 176.600 0.141 0.000 1.091 149 E CA -0.983 55.473 56.400 0.093 0.000 0.849 149 E CB 0.923 30.666 29.700 0.072 0.000 1.353 149 E HN 0.149 nan 8.360 nan 0.000 0.449 150 F N 2.396 122.350 119.950 0.006 0.000 2.541 150 F HA 0.222 4.749 4.527 0.000 0.000 0.378 150 F C -0.002 175.802 175.800 0.006 0.000 1.068 150 F CA -0.836 57.166 58.000 0.004 0.000 1.199 150 F CB 0.381 39.382 39.000 0.002 0.000 1.091 150 F HN 0.326 nan 8.300 nan 0.000 0.555 151 I N 7.315 127.596 120.570 -0.482 0.000 2.389 151 I HA -0.017 4.153 4.170 0.000 0.000 0.295 151 I C 0.989 176.626 176.117 -0.801 0.000 1.117 151 I CA 0.134 61.154 61.300 -0.466 0.000 1.317 151 I CB -0.154 37.696 38.000 -0.249 0.000 1.431 151 I HN 0.622 nan 8.210 nan 0.000 0.521 152 D N 3.629 123.688 120.400 -0.569 0.000 2.182 152 D HA -0.174 4.466 4.640 0.000 0.000 0.201 152 D C 1.259 177.403 176.300 -0.260 0.000 0.986 152 D CA 1.054 54.799 54.000 -0.425 0.000 0.847 152 D CB 0.014 40.712 40.800 -0.170 0.000 0.942 152 D HN 0.486 nan 8.370 nan 0.000 0.467 153 N N 1.279 119.863 118.700 -0.193 0.000 2.434 153 N HA -0.056 4.684 4.740 0.000 0.000 0.273 153 N C 1.075 176.533 175.510 -0.087 0.000 1.210 153 N CA -0.093 52.894 53.050 -0.105 0.000 0.992 153 N CB 0.386 38.829 38.487 -0.073 0.000 1.355 153 N HN 0.239 nan 8.380 nan 0.000 0.495 154 K N 3.198 123.565 120.400 -0.055 0.000 2.097 154 K HA -0.252 4.068 4.320 0.000 0.000 0.214 154 K C 1.864 178.505 176.600 0.068 0.000 1.052 154 K CA 1.897 58.193 56.287 0.016 0.000 0.932 154 K CB -0.601 31.923 32.500 0.040 0.000 0.716 154 K HN 0.544 nan 8.250 nan 0.000 0.455 155 L N -0.668 120.577 121.223 0.036 0.000 2.056 155 L HA 0.003 4.343 4.340 0.000 0.000 0.207 155 L C 2.950 179.859 176.870 0.063 0.000 1.078 155 L CA 1.459 56.329 54.840 0.051 0.000 0.749 155 L CB -0.745 41.325 42.059 0.018 0.000 0.901 155 L HN 0.110 nan 8.230 nan 0.000 0.433 156 R N 0.623 121.137 120.500 0.023 0.000 2.081 156 R HA -0.172 4.168 4.340 0.000 0.000 0.235 156 R C 2.634 178.948 176.300 0.023 0.000 1.131 156 R CA 1.471 57.579 56.100 0.013 0.000 0.960 156 R CB -0.264 30.024 30.300 -0.020 0.000 0.856 156 R HN 0.406 nan 8.270 nan 0.000 0.436 157 R N -0.515 119.986 120.500 0.001 0.000 2.082 157 R HA -0.228 4.112 4.340 0.000 0.000 0.234 157 R C 1.990 178.322 176.300 0.053 0.000 1.136 157 R CA 2.139 58.231 56.100 -0.013 0.000 0.935 157 R CB -0.673 29.583 30.300 -0.073 0.000 0.842 157 R HN 0.301 nan 8.270 nan 0.000 0.430 158 Y N 1.004 121.328 120.300 0.039 0.000 2.256 158 Y HA -0.201 4.350 4.550 0.001 0.000 0.288 158 Y C 2.570 178.548 175.900 0.129 0.000 1.155 158 Y CA 2.159 60.314 58.100 0.092 0.000 1.203 158 Y CB -0.185 38.296 38.460 0.034 0.000 0.980 158 Y HN 0.231 nan 8.280 nan 0.000 0.530 159 T N -1.389 113.285 114.554 0.200 0.000 2.708 159 T HA -0.191 4.159 4.350 0.000 0.000 0.266 159 T C 1.926 176.677 174.700 0.085 0.000 1.037 159 T CA 1.971 64.145 62.100 0.125 0.000 1.146 159 T CB -0.616 68.295 68.868 0.072 0.000 0.865 159 T HN 0.314 nan 8.240 nan 0.000 0.435 160 T N 1.786 116.381 114.554 0.068 0.000 2.684 160 T HA -0.075 4.275 4.350 0.000 0.000 0.267 160 T C 1.547 176.265 174.700 0.030 0.000 1.036 160 T CA 1.205 63.326 62.100 0.035 0.000 1.148 160 T CB -0.571 68.314 68.868 0.029 0.000 0.863 160 T HN 0.349 nan 8.240 nan 0.000 0.436 161 F N 2.144 122.038 119.950 -0.093 0.000 2.091 161 F HA -0.204 4.323 4.527 -0.000 0.000 0.299 161 F C 2.564 178.296 175.800 -0.112 0.000 1.103 161 F CA 1.614 59.528 58.000 -0.144 0.000 1.228 161 F CB -0.618 38.189 39.000 -0.322 0.000 0.984 161 F HN 0.063 nan 8.300 nan 0.000 0.477 162 S N 0.319 116.017 115.700 -0.003 0.000 2.359 162 S HA -0.237 4.233 4.470 0.000 0.000 0.224 162 S C 1.921 176.412 174.600 -0.182 0.000 1.035 162 S CA 1.760 59.908 58.200 -0.086 0.000 1.018 162 S CB -0.373 62.869 63.200 0.069 0.000 0.876 162 S HN 0.416 nan 8.310 nan 0.000 0.448 163 K N 0.638 120.968 120.400 -0.117 0.000 1.991 163 K HA 0.071 4.392 4.320 0.000 0.000 0.207 163 K C 2.493 178.999 176.600 -0.157 0.000 1.045 163 K CA 0.668 56.888 56.287 -0.112 0.000 0.937 163 K CB -0.152 32.310 32.500 -0.062 0.000 0.720 163 K HN 0.079 nan 8.250 nan 0.000 0.438 164 R N 1.554 121.954 120.500 -0.167 0.000 2.096 164 R HA -0.165 4.175 4.340 0.000 0.000 0.240 164 R C 2.220 178.370 176.300 -0.251 0.000 1.139 164 R CA 1.373 57.370 56.100 -0.172 0.000 0.952 164 R CB -0.500 29.715 30.300 -0.142 0.000 0.854 164 R HN 0.271 nan 8.270 nan 0.000 0.436 165 K N 0.493 120.630 120.400 -0.439 0.000 1.991 165 K HA -0.156 4.164 4.320 0.000 0.000 0.212 165 K C 2.029 178.443 176.600 -0.310 0.000 1.049 165 K CA 2.338 58.322 56.287 -0.505 0.000 0.932 165 K CB -0.227 31.726 32.500 -0.912 0.000 0.717 165 K HN 0.344 nan 8.250 nan 0.000 0.441 166 T N -1.911 112.474 114.554 -0.282 0.000 2.803 166 T HA -0.096 4.254 4.350 0.000 0.000 0.269 166 T C 2.007 176.615 174.700 -0.153 0.000 1.052 166 T CA 1.284 63.267 62.100 -0.196 0.000 1.136 166 T CB -0.853 67.918 68.868 -0.161 0.000 0.864 166 T HN 0.389 nan 8.240 nan 0.000 0.467 167 G N 1.258 109.972 108.800 -0.143 0.000 2.414 167 G HA2 -0.049 3.911 3.960 0.000 0.000 0.215 167 G HA3 -0.049 3.911 3.960 0.000 0.000 0.215 167 G C 1.476 176.319 174.900 -0.095 0.000 1.188 167 G CA 0.565 45.602 45.100 -0.105 0.000 0.783 167 G HN 0.545 nan 8.290 nan 0.000 0.537 168 I N 0.291 120.800 120.570 -0.102 0.000 2.454 168 I HA -0.139 4.031 4.170 0.000 0.000 0.254 168 I C 2.566 178.637 176.117 -0.077 0.000 1.156 168 I CA 0.896 62.152 61.300 -0.072 0.000 1.433 168 I CB 0.058 38.020 38.000 -0.063 0.000 1.082 168 I HN 0.097 nan 8.210 nan 0.000 0.432 169 M N 0.260 119.792 119.600 -0.113 0.000 2.132 169 M HA -0.218 4.262 4.480 0.000 0.000 0.263 169 M C 2.242 178.414 176.300 -0.213 0.000 1.065 169 M CA 1.565 56.770 55.300 -0.159 0.000 1.122 169 M CB -1.177 31.329 32.600 -0.157 0.000 1.365 169 M HN 0.222 nan 8.290 nan 0.000 0.411 170 K N 0.589 120.901 120.400 -0.148 0.000 2.002 170 K HA -0.225 4.095 4.320 0.000 0.000 0.209 170 K C 2.058 178.636 176.600 -0.036 0.000 1.048 170 K CA 1.653 57.881 56.287 -0.099 0.000 0.930 170 K CB 0.037 32.493 32.500 -0.074 0.000 0.714 170 K HN -0.046 nan 8.250 nan 0.000 0.438 171 K N 0.553 120.927 120.400 -0.043 0.000 2.020 171 K HA -0.154 4.166 4.320 0.000 0.000 0.212 171 K C 1.925 178.514 176.600 -0.018 0.000 1.050 171 K CA 1.788 58.062 56.287 -0.021 0.000 0.929 171 K CB -0.589 31.898 32.500 -0.021 0.000 0.714 171 K HN 0.344 nan 8.250 nan 0.000 0.443 172 A N -0.259 122.540 122.820 -0.034 0.000 1.892 172 A HA -0.251 4.069 4.320 0.000 0.000 0.218 172 A C 2.208 179.796 177.584 0.007 0.000 1.188 172 A CA 1.995 54.044 52.037 0.020 0.000 0.631 172 A CB -1.038 17.996 19.000 0.057 0.000 0.822 172 A HN 0.535 nan 8.150 nan 0.000 0.447 173 Y N 0.813 120.909 120.300 -0.341 0.000 2.114 173 Y HA -0.198 4.352 4.550 0.000 0.000 0.284 173 Y C 2.238 178.105 175.900 -0.055 0.000 1.143 173 Y CA 2.199 60.137 58.100 -0.270 0.000 1.135 173 Y CB -0.461 37.775 38.460 -0.373 0.000 0.980 173 Y HN 0.492 nan 8.280 nan 0.000 0.499 174 E N 0.060 120.185 120.200 -0.125 0.000 2.033 174 E HA -0.273 4.077 4.350 0.000 0.000 0.199 174 E C 2.098 178.599 176.600 -0.165 0.000 1.011 174 E CA 1.570 57.865 56.400 -0.174 0.000 0.815 174 E CB -0.558 29.131 29.700 -0.018 0.000 0.755 174 E HN 0.452 nan 8.360 nan 0.000 0.451 175 L N 1.133 122.310 121.223 -0.076 0.000 2.013 175 L HA -0.227 4.113 4.340 0.000 0.000 0.212 175 L C 2.430 179.268 176.870 -0.053 0.000 1.073 175 L CA 2.093 56.907 54.840 -0.044 0.000 0.753 175 L CB -0.916 41.142 42.059 -0.002 0.000 0.890 175 L HN 0.009 nan 8.230 nan 0.000 0.432 176 S N -1.317 114.364 115.700 -0.032 0.000 2.351 176 S HA -0.239 4.231 4.470 0.000 0.000 0.220 176 S C 2.026 176.573 174.600 -0.089 0.000 1.035 176 S CA 2.400 60.595 58.200 -0.009 0.000 1.031 176 S CB -0.718 62.557 63.200 0.126 0.000 0.928 176 S HN 0.801 nan 8.310 nan 0.000 0.433 177 T N 0.276 114.692 114.554 -0.231 0.000 2.821 177 T HA -0.005 4.345 4.350 0.000 0.000 0.267 177 T C 1.775 176.382 174.700 -0.155 0.000 1.046 177 T CA 1.120 63.075 62.100 -0.242 0.000 1.139 177 T CB -0.541 68.038 68.868 -0.482 0.000 0.871 177 T HN 0.225 nan 8.240 nan 0.000 0.454 178 L N 2.392 123.524 121.223 -0.152 0.000 1.988 178 L HA 0.013 4.353 4.340 0.000 0.000 0.207 178 L C 2.962 179.798 176.870 -0.056 0.000 1.071 178 L CA 2.422 57.208 54.840 -0.089 0.000 0.744 178 L CB -1.063 40.949 42.059 -0.077 0.000 0.893 178 L HN 0.602 nan 8.230 nan 0.000 0.433 179 T N -4.152 110.373 114.554 -0.049 0.000 3.081 179 T HA 0.230 4.580 4.350 0.000 0.000 0.255 179 T C 1.393 176.077 174.700 -0.026 0.000 1.113 179 T CA 0.415 62.496 62.100 -0.030 0.000 1.082 179 T CB -0.197 68.658 68.868 -0.021 0.000 0.939 179 T HN 0.530 nan 8.240 nan 0.000 0.506 180 G N 2.016 110.796 108.800 -0.034 0.000 2.160 180 G HA2 -0.237 3.723 3.960 0.000 0.000 0.251 180 G HA3 -0.237 3.723 3.960 0.000 0.000 0.251 180 G C 0.161 175.051 174.900 -0.016 0.000 1.008 180 G CA 0.406 45.491 45.100 -0.025 0.000 0.724 180 G HN 1.109 nan 8.290 nan 0.000 0.514 181 T N -2.175 112.372 114.554 -0.012 0.000 2.927 181 T HA 0.683 5.034 4.350 0.000 0.000 0.281 181 T C -0.032 174.667 174.700 -0.002 0.000 0.998 181 T CA -0.763 61.334 62.100 -0.006 0.000 1.019 181 T CB 2.085 70.951 68.868 -0.002 0.000 1.061 181 T HN 0.129 nan 8.240 nan 0.000 0.518 182 Q N 1.048 120.844 119.800 -0.006 0.000 2.288 182 Q HA 0.498 4.838 4.340 0.000 0.000 0.258 182 Q C -0.702 175.296 176.000 -0.003 0.000 0.957 182 Q CA -0.261 55.533 55.803 -0.015 0.000 0.919 182 Q CB 1.437 30.162 28.738 -0.022 0.000 1.185 182 Q HN 0.582 nan 8.270 nan 0.000 0.408 183 V N 3.724 123.634 119.914 -0.006 0.000 2.709 183 V HA 0.506 4.626 4.120 0.000 0.000 0.308 183 V C -0.868 175.213 176.094 -0.020 0.000 1.062 183 V CA -0.939 61.381 62.300 0.032 0.000 0.901 183 V CB 2.200 34.107 31.823 0.141 0.000 1.003 183 V HN 0.602 nan 8.190 nan 0.000 0.425 184 L N 5.254 126.487 121.223 0.018 0.000 2.406 184 L HA 0.833 5.173 4.340 0.000 0.000 0.272 184 L C -1.482 175.431 176.870 0.073 0.000 0.980 184 L CA -0.311 54.531 54.840 0.002 0.000 0.831 184 L CB 1.597 43.649 42.059 -0.011 0.000 1.253 184 L HN 0.639 nan 8.230 nan 0.000 0.406 185 L N 5.677 126.971 121.223 0.119 0.000 2.386 185 L HA 0.764 5.104 4.340 0.000 0.000 0.271 185 L C -1.925 175.027 176.870 0.136 0.000 0.993 185 L CA -0.419 54.510 54.840 0.149 0.000 0.819 185 L CB 1.916 44.108 42.059 0.222 0.000 1.294 185 L HN 0.722 nan 8.230 nan 0.000 0.414 186 L N 5.360 126.653 121.223 0.117 0.000 2.476 186 L HA 0.774 5.114 4.340 0.000 0.000 0.269 186 L C -1.757 175.197 176.870 0.140 0.000 0.965 186 L CA -0.427 54.486 54.840 0.121 0.000 0.845 186 L CB 2.034 44.144 42.059 0.084 0.000 1.259 186 L HN 0.445 nan 8.230 nan 0.000 0.403 187 V N 3.773 123.805 119.914 0.197 0.000 2.525 187 V HA 0.755 4.875 4.120 0.000 0.000 0.299 187 V C -0.088 176.210 176.094 0.340 0.000 1.034 187 V CA -0.473 61.982 62.300 0.258 0.000 0.863 187 V CB 1.636 33.615 31.823 0.260 0.000 0.999 187 V HN 0.808 nan 8.190 nan 0.000 0.423 188 A N 3.526 126.509 122.820 0.271 0.000 2.273 188 A HA 0.792 5.112 4.320 0.000 0.000 0.315 188 A C 0.390 178.080 177.584 0.177 0.000 1.256 188 A CA -0.358 51.805 52.037 0.209 0.000 0.851 188 A CB 0.915 19.977 19.000 0.102 0.000 1.172 188 A HN 1.034 nan 8.150 nan 0.000 0.508 189 S N 1.871 117.687 115.700 0.194 0.000 2.634 189 S HA 0.216 4.686 4.470 0.000 0.000 0.261 189 S C 0.673 175.208 174.600 -0.109 0.000 1.271 189 S CA -0.072 58.039 58.200 -0.149 0.000 0.985 189 S CB 0.558 63.795 63.200 0.063 0.000 0.968 189 S HN 0.690 nan 8.310 nan 0.000 0.568 190 E N 0.539 120.648 120.200 -0.152 0.000 2.150 190 E HA -0.113 4.237 4.350 0.000 0.000 0.193 190 E C 1.927 178.536 176.600 0.015 0.000 0.985 190 E CA 1.518 57.910 56.400 -0.012 0.000 0.814 190 E CB -0.553 29.204 29.700 0.096 0.000 0.752 190 E HN 0.938 nan 8.360 nan 0.000 0.466 191 T N -2.429 112.137 114.554 0.019 0.000 3.098 191 T HA 0.042 4.392 4.350 0.000 0.000 0.266 191 T C 1.594 176.217 174.700 -0.128 0.000 1.145 191 T CA 0.666 62.689 62.100 -0.128 0.000 1.092 191 T CB 0.099 68.765 68.868 -0.337 0.000 0.908 191 T HN 0.334 nan 8.240 nan 0.000 0.526 192 G N 0.704 109.478 108.800 -0.043 0.000 2.175 192 G HA2 -0.226 3.734 3.960 0.000 0.000 0.244 192 G HA3 -0.226 3.734 3.960 0.000 0.000 0.244 192 G C -0.056 174.896 174.900 0.086 0.000 0.982 192 G CA -0.040 45.071 45.100 0.018 0.000 0.641 192 G HN 0.756 nan 8.290 nan 0.000 0.527 193 H N -0.184 118.850 119.070 -0.060 0.000 2.803 193 H HA 0.381 4.937 4.556 -0.000 0.000 0.330 193 H C -0.059 175.072 175.328 -0.328 0.000 1.057 193 H CA -0.209 55.681 56.048 -0.263 0.000 1.458 193 H CB 1.521 31.015 29.762 -0.447 0.000 1.470 193 H HN 0.057 nan 8.280 nan 0.000 0.560 194 V N 5.953 125.737 119.914 -0.216 0.000 2.240 194 V HA 0.037 4.157 4.120 0.000 0.000 0.265 194 V C -0.693 175.313 176.094 -0.147 0.000 1.073 194 V CA -0.566 61.669 62.300 -0.109 0.000 0.857 194 V CB -0.962 30.842 31.823 -0.031 0.000 1.114 194 V HN 0.590 nan 8.190 nan 0.000 0.469 195 Y N 2.843 123.236 120.300 0.156 0.000 2.402 195 Y HA 0.500 5.050 4.550 -0.000 0.000 0.333 195 Y C 1.160 177.128 175.900 0.113 0.000 1.076 195 Y CA -0.245 57.931 58.100 0.127 0.000 1.299 195 Y CB 0.815 39.358 38.460 0.139 0.000 1.197 195 Y HN 0.657 nan 8.280 nan 0.000 0.517 196 T N 0.387 115.077 114.554 0.226 0.000 2.865 196 T HA 0.770 5.120 4.350 0.000 0.000 0.294 196 T C -1.489 173.368 174.700 0.262 0.000 1.119 196 T CA -0.945 61.272 62.100 0.195 0.000 1.007 196 T CB 2.258 71.192 68.868 0.110 0.000 1.225 196 T HN 0.399 nan 8.240 nan 0.000 0.515 197 F N 0.156 120.146 119.950 0.065 0.000 2.650 197 F HA 0.752 5.279 4.527 0.000 0.000 0.310 197 F C -1.697 174.133 175.800 0.050 0.000 1.112 197 F CA -0.431 57.605 58.000 0.059 0.000 0.986 197 F CB 1.410 40.449 39.000 0.065 0.000 1.285 197 F HN 1.193 nan 8.300 nan 0.000 0.440 198 A N 2.616 124.824 122.820 -1.021 0.000 2.594 198 A HA 0.657 4.977 4.320 0.000 0.000 0.296 198 A C -1.150 175.973 177.584 -0.770 0.000 1.061 198 A CA -0.614 50.991 52.037 -0.720 0.000 0.689 198 A CB 1.183 20.007 19.000 -0.292 0.000 1.280 198 A HN 0.722 nan 8.150 nan 0.000 0.406 199 T N 1.250 115.527 114.554 -0.462 0.000 2.882 199 T HA 0.282 4.632 4.350 0.000 0.000 0.287 199 T C 1.686 176.291 174.700 -0.160 0.000 1.014 199 T CA -0.101 61.845 62.100 -0.257 0.000 1.049 199 T CB 0.992 69.785 68.868 -0.124 0.000 1.001 199 T HN 0.758 nan 8.240 nan 0.000 0.525 200 R N 1.221 121.665 120.500 -0.093 0.000 2.196 200 R HA -0.268 4.072 4.340 0.000 0.000 0.244 200 R C 2.097 178.363 176.300 -0.056 0.000 1.121 200 R CA 2.288 58.353 56.100 -0.059 0.000 0.930 200 R CB -0.291 29.991 30.300 -0.030 0.000 0.890 200 R HN 0.592 nan 8.270 nan 0.000 0.435 201 K N -0.008 120.364 120.400 -0.048 0.000 2.103 201 K HA -0.152 4.168 4.320 0.000 0.000 0.207 201 K C 2.030 178.603 176.600 -0.046 0.000 1.048 201 K CA 1.498 57.761 56.287 -0.039 0.000 0.930 201 K CB -0.136 32.346 32.500 -0.031 0.000 0.716 201 K HN 0.323 nan 8.250 nan 0.000 0.444 202 L N 0.890 122.074 121.223 -0.065 0.000 2.554 202 L HA -0.055 4.285 4.340 0.000 0.000 0.226 202 L C 2.261 179.087 176.870 -0.074 0.000 1.137 202 L CA 0.054 54.853 54.840 -0.068 0.000 0.863 202 L CB -0.168 41.842 42.059 -0.081 0.000 0.985 202 L HN 0.145 nan 8.230 nan 0.000 0.451 203 Q N 0.529 120.280 119.800 -0.081 0.000 2.096 203 Q HA -0.203 4.137 4.340 0.000 0.000 0.208 203 Q C -0.226 175.747 176.000 -0.045 0.000 0.993 203 Q CA 1.947 57.707 55.803 -0.072 0.000 0.862 203 Q CB -1.548 27.153 28.738 -0.062 0.000 0.915 203 Q HN 0.383 nan 8.270 nan 0.000 0.416 204 P HA -0.154 nan 4.420 nan 0.000 0.218 204 P C 1.346 178.633 177.300 -0.022 0.000 1.146 204 P CA 1.162 64.248 63.100 -0.024 0.000 0.813 204 P CB -0.163 31.525 31.700 -0.021 0.000 0.778 205 M N -0.461 119.124 119.600 -0.026 0.000 2.149 205 M HA -0.138 4.342 4.480 0.000 0.000 0.261 205 M C 1.606 177.897 176.300 -0.015 0.000 1.064 205 M CA 1.839 57.127 55.300 -0.020 0.000 1.102 205 M CB -0.806 31.780 32.600 -0.023 0.000 1.369 205 M HN -0.015 nan 8.290 nan 0.000 0.408 206 I N -5.573 114.985 120.570 -0.020 0.000 4.181 206 I HA 0.264 4.434 4.170 0.000 0.000 0.331 206 I C -0.208 175.902 176.117 -0.012 0.000 1.312 206 I CA 0.009 61.302 61.300 -0.012 0.000 1.146 206 I CB 0.150 38.144 38.000 -0.010 0.000 1.074 206 I HN -0.091 nan 8.210 nan 0.000 0.402 207 T N 2.659 117.204 114.554 -0.016 0.000 3.331 207 T HA 0.531 4.881 4.350 0.000 0.000 0.381 207 T C -0.340 174.353 174.700 -0.012 0.000 1.656 207 T CA -0.225 61.867 62.100 -0.013 0.000 1.453 207 T CB 0.099 68.959 68.868 -0.014 0.000 1.066 207 T HN 0.565 nan 8.240 nan 0.000 0.655 208 S N 0.313 116.007 115.700 -0.010 0.000 2.597 208 S HA 0.348 4.818 4.470 0.000 0.000 0.274 208 S C 0.322 174.917 174.600 -0.007 0.000 1.132 208 S CA -0.927 57.268 58.200 -0.008 0.000 0.835 208 S CB 1.255 64.449 63.200 -0.009 0.000 1.092 208 S HN 0.050 nan 8.310 nan 0.000 0.457 209 E N 1.690 121.887 120.200 -0.006 0.000 2.058 209 E HA -0.089 4.261 4.350 0.000 0.000 0.194 209 E C 1.872 178.470 176.600 -0.004 0.000 0.997 209 E CA 2.303 58.700 56.400 -0.005 0.000 0.801 209 E CB -1.029 28.668 29.700 -0.004 0.000 0.746 209 E HN 0.816 nan 8.360 nan 0.000 0.450 210 T N 0.513 115.065 114.554 -0.005 0.000 2.674 210 T HA -0.113 4.237 4.350 0.000 0.000 0.265 210 T C 1.933 176.630 174.700 -0.004 0.000 1.039 210 T CA 1.509 63.607 62.100 -0.004 0.000 1.150 210 T CB -0.728 68.137 68.868 -0.005 0.000 0.864 210 T HN 0.368 nan 8.240 nan 0.000 0.427 211 G N 1.869 110.666 108.800 -0.005 0.000 2.484 211 G HA2 -0.215 3.745 3.960 0.000 0.000 0.215 211 G HA3 -0.215 3.745 3.960 0.000 0.000 0.215 211 G C 1.587 176.485 174.900 -0.003 0.000 1.219 211 G CA 0.752 45.849 45.100 -0.005 0.000 0.791 211 G HN 0.423 nan 8.290 nan 0.000 0.550 212 K N 0.680 121.077 120.400 -0.004 0.000 2.074 212 K HA -0.084 4.236 4.320 0.000 0.000 0.209 212 K C 2.950 179.549 176.600 -0.002 0.000 1.048 212 K CA 1.082 57.367 56.287 -0.003 0.000 0.926 212 K CB -0.307 32.190 32.500 -0.005 0.000 0.713 212 K HN 0.279 nan 8.250 nan 0.000 0.444 213 A N 1.703 124.522 122.820 -0.002 0.000 1.865 213 A HA -0.204 4.116 4.320 0.000 0.000 0.217 213 A C 2.143 179.727 177.584 -0.000 0.000 1.191 213 A CA 1.474 53.510 52.037 -0.001 0.000 0.623 213 A CB -0.713 18.286 19.000 -0.002 0.000 0.826 213 A HN 0.264 nan 8.150 nan 0.000 0.444 214 L N 0.175 121.398 121.223 -0.000 0.000 2.013 214 L HA -0.187 4.153 4.340 0.000 0.000 0.212 214 L C 2.277 179.150 176.870 0.003 0.000 1.073 214 L CA 1.964 56.805 54.840 0.001 0.000 0.753 214 L CB -0.512 41.548 42.059 0.001 0.000 0.890 214 L HN 0.484 nan 8.230 nan 0.000 0.432 215 I N -1.133 119.440 120.570 0.004 0.000 2.163 215 I HA -0.335 3.835 4.170 0.000 0.000 0.243 215 I C 2.532 178.653 176.117 0.007 0.000 1.085 215 I CA 1.236 62.541 61.300 0.008 0.000 1.347 215 I CB -0.427 37.578 38.000 0.008 0.000 1.044 215 I HN 0.321 nan 8.210 nan 0.000 0.408 216 Q N 0.589 120.392 119.800 0.004 0.000 2.061 216 Q HA -0.168 4.173 4.340 0.000 0.000 0.204 216 Q C 2.281 178.283 176.000 0.003 0.000 0.984 216 Q CA 2.356 58.160 55.803 0.003 0.000 0.846 216 Q CB -0.800 27.939 28.738 0.001 0.000 0.902 216 Q HN 0.450 nan 8.270 nan 0.000 0.421 217 T N -0.056 114.499 114.554 0.002 0.000 2.607 217 T HA -0.238 4.112 4.350 0.000 0.000 0.267 217 T C 1.985 176.686 174.700 0.002 0.000 1.049 217 T CA 1.534 63.635 62.100 0.001 0.000 1.162 217 T CB -0.822 68.046 68.868 0.001 0.000 0.863 217 T HN 0.372 nan 8.240 nan 0.000 0.424 218 C N 1.202 120.504 119.300 0.003 0.000 2.388 218 C HA -0.077 4.383 4.460 0.000 0.000 0.277 218 C C 2.764 177.757 174.990 0.004 0.000 1.210 218 C CA 0.668 59.688 59.018 0.004 0.000 1.743 218 C CB -1.600 26.144 27.740 0.007 0.000 2.047 218 C HN 0.522 nan 8.230 nan 0.000 0.458 219 L N 0.916 122.142 121.223 0.006 0.000 2.079 219 L HA -0.148 4.192 4.340 0.000 0.000 0.210 219 L C 1.987 178.859 176.870 0.002 0.000 1.081 219 L CA 1.470 56.314 54.840 0.006 0.000 0.752 219 L CB -0.671 41.395 42.059 0.010 0.000 0.896 219 L HN 0.535 nan 8.230 nan 0.000 0.433 220 N N -0.498 118.203 118.700 0.002 0.000 2.280 220 N HA 0.032 4.772 4.740 0.000 0.000 0.192 220 N C 0.456 175.965 175.510 -0.001 0.000 1.109 220 N CA 0.155 53.206 53.050 0.000 0.000 0.855 220 N CB 0.515 39.003 38.487 0.001 0.000 0.974 220 N HN 0.290 nan 8.380 nan 0.000 0.482 221 S N 1.189 116.888 115.700 -0.001 0.000 2.610 221 S HA 0.515 4.985 4.470 0.000 0.000 0.273 221 S C -2.441 172.156 174.600 -0.004 0.000 1.274 221 S CA -1.160 57.039 58.200 -0.002 0.000 1.023 221 S CB 1.115 64.314 63.200 -0.002 0.000 0.962 221 S HN -0.105 nan 8.310 nan 0.000 0.523 222 P HA 0.213 nan 4.420 nan 0.000 0.270 222 P C -0.522 176.773 177.300 -0.007 0.000 1.227 222 P CA -0.212 62.884 63.100 -0.006 0.000 0.788 222 P CB 0.332 32.029 31.700 -0.005 0.000 0.926 223 D N 0.000 120.394 120.400 -0.010 0.000 6.856 223 D HA 0.000 4.640 4.640 0.000 0.000 0.175 223 D CA 0.000 53.993 54.000 -0.011 0.000 0.868 223 D CB 0.000 40.791 40.800 -0.016 0.000 0.688 223 D HN 0.000 nan 8.370 nan 0.000 0.683