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 2vv8_1_C DATA FIRST_RESID 153 DATA SEQUENCE PDAMIVIDGH GIIQLFSTAA ERLFGWSELE AIGQNVNILM PEPDRSRHDS DATA SEQUENCE YISRYRTTSD PHIIGIGRIV TGKRRDGTTF PMHLSIGEMQ SGGEPYFTGF DATA SEQUENCE VRDLTE 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 153 P HA 0.000 nan 4.420 nan 0.000 0.216 153 P C 0.000 177.253 177.300 -0.079 0.000 1.155 153 P CA 0.000 63.059 63.100 -0.068 0.000 0.800 153 P CB 0.000 31.667 31.700 -0.054 0.000 0.726 154 D N 0.745 121.078 120.400 -0.112 0.000 2.268 154 D HA 0.579 5.218 4.640 -0.000 0.000 0.249 154 D C -0.635 175.597 176.300 -0.113 0.000 1.008 154 D CA -0.695 53.236 54.000 -0.115 0.000 0.939 154 D CB 2.307 43.015 40.800 -0.154 0.000 1.170 154 D HN 0.367 nan 8.370 nan 0.000 0.468 155 A N 1.850 124.636 122.820 -0.056 0.000 2.354 155 A HA 0.437 4.757 4.320 -0.000 0.000 0.281 155 A C -0.096 177.497 177.584 0.014 0.000 1.174 155 A CA -0.532 51.489 52.037 -0.026 0.000 0.828 155 A CB 0.169 19.195 19.000 0.044 0.000 1.099 155 A HN 0.683 nan 8.150 nan 0.000 0.516 156 M N 3.398 122.987 119.600 -0.019 0.000 2.464 156 M HA 0.726 5.206 4.480 -0.000 0.000 0.308 156 M C -1.803 174.527 176.300 0.050 0.000 1.127 156 M CA -0.568 54.787 55.300 0.092 0.000 0.913 156 M CB 1.450 34.103 32.600 0.089 0.000 1.689 156 M HN 0.594 nan 8.290 nan 0.000 0.445 157 I N 4.024 124.677 120.570 0.138 0.000 2.619 157 I HA 0.519 4.689 4.170 -0.000 0.000 0.292 157 I C -1.228 174.997 176.117 0.181 0.000 1.100 157 I CA -0.956 60.434 61.300 0.149 0.000 1.043 157 I CB 2.403 40.492 38.000 0.149 0.000 1.239 157 I HN 0.356 nan 8.210 nan 0.000 0.420 158 V N 6.155 126.181 119.914 0.186 0.000 2.495 158 V HA 0.536 4.656 4.120 -0.000 0.000 0.298 158 V C -0.115 176.103 176.094 0.207 0.000 1.031 158 V CA -0.648 61.766 62.300 0.189 0.000 0.871 158 V CB 1.912 33.825 31.823 0.149 0.000 0.988 158 V HN 0.583 nan 8.190 nan 0.000 0.432 159 I N 0.670 121.390 120.570 0.250 0.000 2.648 159 I HA 0.731 4.900 4.170 -0.000 0.000 0.304 159 I C 0.115 176.413 176.117 0.301 0.000 1.009 159 I CA -0.775 60.674 61.300 0.248 0.000 1.114 159 I CB 1.820 39.953 38.000 0.222 0.000 1.293 159 I HN 0.694 nan 8.210 nan 0.000 0.449 160 D N 3.511 124.041 120.400 0.216 0.000 2.352 160 D HA 0.082 4.721 4.640 -0.000 0.000 0.238 160 D C 0.907 177.213 176.300 0.010 0.000 1.286 160 D CA -0.076 53.901 54.000 -0.038 0.000 0.923 160 D CB 0.727 41.502 40.800 -0.042 0.000 1.146 160 D HN 0.818 nan 8.370 nan 0.000 0.471 161 G N -1.783 106.926 108.800 -0.150 0.000 3.448 161 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.261 161 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.261 161 G C 0.335 175.030 174.900 -0.340 0.000 1.173 161 G CA -0.353 44.737 45.100 -0.017 0.000 0.835 161 G HN 0.576 nan 8.290 nan 0.000 0.534 162 H N 0.282 119.375 119.070 0.038 0.000 2.550 162 H HA 0.234 4.790 4.556 -0.000 0.000 0.304 162 H C 1.780 177.137 175.328 0.049 0.000 1.086 162 H CA 0.219 56.291 56.048 0.040 0.000 1.089 162 H CB 0.398 30.165 29.762 0.009 0.000 1.528 162 H HN 0.417 nan 8.280 nan 0.000 0.539 163 G N 1.237 110.121 108.800 0.141 0.000 2.179 163 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.260 163 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.260 163 G C 0.222 175.177 174.900 0.092 0.000 0.977 163 G CA -0.205 44.974 45.100 0.132 0.000 0.641 163 G HN 0.267 nan 8.290 nan 0.000 0.533 164 I N 1.676 122.301 120.570 0.092 0.000 2.441 164 I HA 0.310 4.480 4.170 -0.000 0.000 0.287 164 I C 1.349 177.499 176.117 0.055 0.000 1.049 164 I CA -1.159 60.168 61.300 0.045 0.000 1.381 164 I CB 0.796 38.822 38.000 0.044 0.000 1.409 164 I HN 0.047 nan 8.210 nan 0.000 0.523 165 I N 6.681 127.250 120.570 -0.001 0.000 2.598 165 I HA -0.066 4.104 4.170 -0.000 0.000 0.284 165 I C 1.362 177.507 176.117 0.046 0.000 1.140 165 I CA 0.130 61.441 61.300 0.018 0.000 1.420 165 I CB 0.541 38.488 38.000 -0.088 0.000 1.387 165 I HN 0.572 nan 8.210 nan 0.000 0.553 166 Q N 5.775 125.639 119.800 0.108 0.000 2.394 166 Q HA 0.314 4.654 4.340 -0.000 0.000 0.218 166 Q C -0.295 175.762 176.000 0.096 0.000 0.907 166 Q CA 0.625 56.491 55.803 0.105 0.000 0.919 166 Q CB 0.726 29.551 28.738 0.145 0.000 1.051 166 Q HN 0.496 nan 8.270 nan 0.000 0.538 167 L N -0.314 120.990 121.223 0.136 0.000 2.445 167 L HA 0.486 4.826 4.340 -0.000 0.000 0.262 167 L C -1.416 175.615 176.870 0.268 0.000 0.974 167 L CA -0.456 54.478 54.840 0.157 0.000 0.822 167 L CB 2.521 44.646 42.059 0.110 0.000 1.339 167 L HN -0.102 nan 8.230 nan 0.000 0.409 168 F N 1.841 121.819 119.950 0.048 0.000 2.831 168 F HA 0.503 5.030 4.527 -0.000 0.000 0.346 168 F C 0.144 175.990 175.800 0.076 0.000 1.224 168 F CA -0.503 57.533 58.000 0.060 0.000 1.048 168 F CB 1.569 40.595 39.000 0.045 0.000 1.339 168 F HN 0.511 nan 8.300 nan 0.000 0.514 169 S N 1.898 117.534 115.700 -0.108 0.000 2.624 169 S HA 0.211 4.681 4.470 -0.000 0.000 0.263 169 S C 1.358 175.921 174.600 -0.062 0.000 1.287 169 S CA 0.164 58.334 58.200 -0.050 0.000 0.990 169 S CB 1.210 64.374 63.200 -0.060 0.000 0.950 169 S HN 0.797 nan 8.310 nan 0.000 0.561 170 T N -0.719 113.829 114.554 -0.010 0.000 2.684 170 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 170 T C 2.020 176.708 174.700 -0.020 0.000 1.036 170 T CA 1.335 63.441 62.100 0.009 0.000 1.148 170 T CB -1.272 67.603 68.868 0.013 0.000 0.863 170 T HN 0.958 nan 8.240 nan 0.000 0.436 171 A N 1.905 124.694 122.820 -0.051 0.000 1.972 171 A HA 0.327 4.647 4.320 -0.000 0.000 0.219 171 A C 2.815 180.355 177.584 -0.074 0.000 1.169 171 A CA 1.823 53.825 52.037 -0.059 0.000 0.635 171 A CB -1.336 17.625 19.000 -0.065 0.000 0.810 171 A HN 0.782 nan 8.150 nan 0.000 0.446 172 A N 0.020 122.742 122.820 -0.163 0.000 1.933 172 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 172 A C 1.898 179.422 177.584 -0.101 0.000 1.175 172 A CA 1.642 53.498 52.037 -0.301 0.000 0.628 172 A CB -0.483 17.929 19.000 -0.980 0.000 0.814 172 A HN 0.658 nan 8.150 nan 0.000 0.444 173 E N -0.299 119.914 120.200 0.021 0.000 2.072 173 E HA -0.224 4.126 4.350 -0.000 0.000 0.191 173 E C 2.264 178.992 176.600 0.214 0.000 0.985 173 E CA 1.401 58.007 56.400 0.344 0.000 0.801 173 E CB -0.242 29.629 29.700 0.284 0.000 0.750 173 E HN 0.825 nan 8.360 nan 0.000 0.452 174 R N 0.879 121.427 120.500 0.079 0.000 2.115 174 R HA -0.035 4.305 4.340 -0.000 0.000 0.226 174 R C 2.351 178.622 176.300 -0.049 0.000 1.100 174 R CA 0.786 56.894 56.100 0.012 0.000 0.980 174 R CB -0.426 29.861 30.300 -0.022 0.000 0.875 174 R HN 0.118 nan 8.270 nan 0.000 0.445 175 L N 0.515 121.690 121.223 -0.079 0.000 2.044 175 L HA 0.035 4.375 4.340 -0.000 0.000 0.205 175 L C 1.549 178.216 176.870 -0.338 0.000 1.075 175 L CA 1.823 56.480 54.840 -0.305 0.000 0.747 175 L CB -0.417 41.396 42.059 -0.409 0.000 0.903 175 L HN 0.179 nan 8.230 nan 0.000 0.435 176 F N -0.310 119.712 119.950 0.120 0.000 2.754 176 F HA 0.254 4.781 4.527 -0.000 0.000 0.297 176 F C 1.861 177.760 175.800 0.165 0.000 1.122 176 F CA 0.713 58.883 58.000 0.282 0.000 1.400 176 F CB 0.093 39.470 39.000 0.628 0.000 1.117 176 F HN 0.318 nan 8.300 nan 0.000 0.587 177 G N -0.559 108.389 108.800 0.247 0.000 2.199 177 G HA2 -0.305 3.654 3.960 -0.000 0.000 0.254 177 G HA3 -0.305 3.654 3.960 -0.000 0.000 0.254 177 G C -0.074 174.810 174.900 -0.027 0.000 0.982 177 G CA -0.291 44.821 45.100 0.020 0.000 0.632 177 G HN 0.276 nan 8.290 nan 0.000 0.529 178 W N 1.235 122.680 121.300 0.242 0.000 2.316 178 W HA 0.712 5.372 4.660 -0.000 0.000 0.321 178 W C 0.919 177.535 176.519 0.161 0.000 1.203 178 W CA -0.185 57.228 57.345 0.114 0.000 1.214 178 W CB 1.206 30.625 29.460 -0.068 0.000 1.169 178 W HN 0.120 nan 8.180 nan 0.000 0.561 179 S N 1.098 116.991 115.700 0.322 0.000 2.593 179 S HA -0.073 4.397 4.470 -0.000 0.000 0.269 179 S C 1.426 176.157 174.600 0.218 0.000 1.334 179 S CA -0.346 58.001 58.200 0.245 0.000 1.015 179 S CB 0.907 64.201 63.200 0.157 0.000 0.912 179 S HN 0.681 nan 8.310 nan 0.000 0.541 180 E N 2.318 122.670 120.200 0.254 0.000 2.085 180 E HA -0.167 4.183 4.350 -0.000 0.000 0.194 180 E C 1.698 178.336 176.600 0.063 0.000 0.994 180 E CA 1.290 57.829 56.400 0.233 0.000 0.801 180 E CB -0.181 29.658 29.700 0.232 0.000 0.743 180 E HN 0.736 nan 8.360 nan 0.000 0.453 181 L N 0.504 121.766 121.223 0.065 0.000 2.083 181 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 181 L C 2.530 179.393 176.870 -0.012 0.000 1.083 181 L CA 1.413 56.269 54.840 0.027 0.000 0.752 181 L CB -0.398 41.685 42.059 0.040 0.000 0.899 181 L HN 0.210 nan 8.230 nan 0.000 0.433 182 E N 0.101 120.309 120.200 0.013 0.000 2.047 182 E HA -0.198 4.152 4.350 -0.000 0.000 0.191 182 E C 2.316 178.783 176.600 -0.222 0.000 0.987 182 E CA 1.153 57.552 56.400 -0.002 0.000 0.799 182 E CB -0.138 29.700 29.700 0.230 0.000 0.752 182 E HN 0.486 nan 8.360 nan 0.000 0.449 183 A N 1.446 124.040 122.820 -0.375 0.000 1.877 183 A HA -0.097 4.223 4.320 -0.000 0.000 0.216 183 A C 1.352 178.651 177.584 -0.475 0.000 1.186 183 A CA 0.541 52.121 52.037 -0.761 0.000 0.620 183 A CB -0.570 17.495 19.000 -1.558 0.000 0.822 183 A HN 0.117 nan 8.150 nan 0.000 0.443 184 I N -0.272 120.137 120.570 -0.268 0.000 2.752 184 I HA 0.201 4.370 4.170 -0.000 0.000 0.289 184 I C 1.626 177.666 176.117 -0.127 0.000 1.197 184 I CA 1.286 62.508 61.300 -0.130 0.000 1.432 184 I CB 0.307 38.283 38.000 -0.041 0.000 1.359 184 I HN 0.584 nan 8.210 nan 0.000 0.571 185 G N 4.199 112.943 108.800 -0.095 0.000 2.241 185 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.244 185 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.244 185 G C 0.247 175.074 174.900 -0.121 0.000 0.998 185 G CA -0.341 44.709 45.100 -0.082 0.000 0.621 185 G HN 0.607 nan 8.290 nan 0.000 0.519 186 Q N 0.418 120.096 119.800 -0.202 0.000 2.260 186 Q HA 0.388 4.728 4.340 -0.000 0.000 0.238 186 Q C 0.124 176.005 176.000 -0.197 0.000 0.948 186 Q CA -0.760 54.898 55.803 -0.243 0.000 0.895 186 Q CB 0.811 29.298 28.738 -0.419 0.000 1.218 186 Q HN 0.275 nan 8.270 nan 0.000 0.470 187 N N 0.762 119.364 118.700 -0.163 0.000 2.518 187 N HA -0.058 4.682 4.740 -0.000 0.000 0.266 187 N C 0.658 176.069 175.510 -0.165 0.000 1.196 187 N CA 0.156 53.140 53.050 -0.110 0.000 0.947 187 N CB 1.498 39.941 38.487 -0.072 0.000 1.098 187 N HN 0.451 nan 8.380 nan 0.000 0.450 188 V N 3.676 123.518 119.914 -0.121 0.000 2.828 188 V HA -0.254 3.865 4.120 -0.000 0.000 0.260 188 V C 1.846 177.795 176.094 -0.241 0.000 1.101 188 V CA 2.103 64.295 62.300 -0.179 0.000 1.123 188 V CB -0.820 30.935 31.823 -0.114 0.000 0.704 188 V HN 0.815 nan 8.190 nan 0.000 0.493 189 N N 1.501 120.090 118.700 -0.185 0.000 2.520 189 N HA -0.175 4.565 4.740 -0.000 0.000 0.185 189 N C 1.575 177.014 175.510 -0.120 0.000 1.068 189 N CA 1.911 54.861 53.050 -0.167 0.000 0.911 189 N CB -1.059 37.382 38.487 -0.076 0.000 0.961 189 N HN 0.722 nan 8.380 nan 0.000 0.446 190 I N -2.676 117.802 120.570 -0.152 0.000 2.567 190 I HA -0.069 4.101 4.170 -0.000 0.000 0.257 190 I C 1.096 177.219 176.117 0.011 0.000 1.184 190 I CA 1.139 62.375 61.300 -0.107 0.000 1.451 190 I CB -0.257 37.563 38.000 -0.299 0.000 1.089 190 I HN 0.010 nan 8.210 nan 0.000 0.441 191 L N 1.976 123.164 121.223 -0.060 0.000 2.653 191 L HA 0.378 4.718 4.340 -0.000 0.000 0.231 191 L C 0.423 177.368 176.870 0.126 0.000 1.153 191 L CA -0.160 54.709 54.840 0.048 0.000 0.933 191 L CB -0.316 41.570 42.059 -0.288 0.000 1.175 191 L HN 0.441 nan 8.230 nan 0.000 0.473 192 M N -1.640 117.992 119.600 0.054 0.000 2.531 192 M HA 0.672 5.152 4.480 -0.000 0.000 0.286 192 M C -3.015 173.313 176.300 0.047 0.000 1.232 192 M CA -1.875 53.447 55.300 0.036 0.000 0.877 192 M CB 2.545 35.127 32.600 -0.030 0.000 1.726 192 M HN -0.339 nan 8.290 nan 0.000 0.463 193 P HA 0.245 nan 4.420 nan 0.000 0.277 193 P C -0.913 176.405 177.300 0.031 0.000 1.271 193 P CA -0.123 63.002 63.100 0.042 0.000 0.795 193 P CB 0.505 32.226 31.700 0.035 0.000 1.101 194 E N 1.048 121.265 120.200 0.029 0.000 2.404 194 E HA 0.065 4.415 4.350 -0.000 0.000 0.261 194 E C -1.234 175.383 176.600 0.027 0.000 1.074 194 E CA -1.199 55.215 56.400 0.023 0.000 0.917 194 E CB -0.157 29.554 29.700 0.018 0.000 0.965 194 E HN 0.410 nan 8.360 nan 0.000 0.433 195 P HA -0.009 nan 4.420 nan 0.000 0.236 195 P C 0.329 177.651 177.300 0.036 0.000 1.177 195 P CA 0.396 63.513 63.100 0.028 0.000 0.773 195 P CB 0.505 32.225 31.700 0.033 0.000 0.878 196 D N 0.735 121.178 120.400 0.071 0.000 2.123 196 D HA -0.166 4.473 4.640 -0.000 0.000 0.196 196 D C 2.090 178.415 176.300 0.041 0.000 0.992 196 D CA 0.995 55.070 54.000 0.125 0.000 0.833 196 D CB -0.361 40.541 40.800 0.170 0.000 0.954 196 D HN 0.182 nan 8.370 nan 0.000 0.455 197 R N 0.580 121.089 120.500 0.015 0.000 2.112 197 R HA -0.136 4.204 4.340 -0.000 0.000 0.242 197 R C 2.103 178.381 176.300 -0.036 0.000 1.137 197 R CA 1.930 58.022 56.100 -0.013 0.000 0.944 197 R CB -0.267 30.031 30.300 -0.003 0.000 0.857 197 R HN -0.049 nan 8.270 nan 0.000 0.435 198 S N -0.480 115.194 115.700 -0.044 0.000 2.481 198 S HA 0.021 4.491 4.470 -0.000 0.000 0.231 198 S C 1.506 176.028 174.600 -0.131 0.000 0.996 198 S CA 0.888 59.049 58.200 -0.065 0.000 0.942 198 S CB 0.008 63.182 63.200 -0.043 0.000 0.768 198 S HN 0.387 nan 8.310 nan 0.000 0.520 199 R N -0.727 119.643 120.500 -0.217 0.000 2.308 199 R HA 0.236 4.576 4.340 -0.000 0.000 0.202 199 R C 1.901 177.667 176.300 -0.891 0.000 0.898 199 R CA 0.008 55.819 56.100 -0.482 0.000 1.046 199 R CB -0.127 29.890 30.300 -0.472 0.000 1.026 199 R HN 0.416 nan 8.270 nan 0.000 0.512 200 H N 1.403 120.084 119.070 -0.647 0.000 2.353 200 H HA -0.125 4.431 4.556 -0.000 0.000 0.300 200 H C 0.736 175.882 175.328 -0.304 0.000 1.090 200 H CA 1.730 57.484 56.048 -0.490 0.000 1.327 200 H CB 0.437 30.119 29.762 -0.133 0.000 1.383 200 H HN 0.116 nan 8.280 nan 0.000 0.508 201 D N -0.120 120.188 120.400 -0.154 0.000 2.116 201 D HA -0.171 4.469 4.640 -0.000 0.000 0.193 201 D C 2.462 178.675 176.300 -0.145 0.000 0.998 201 D CA 1.839 55.778 54.000 -0.102 0.000 0.836 201 D CB -0.443 40.330 40.800 -0.045 0.000 0.951 201 D HN 0.470 nan 8.370 nan 0.000 0.449 202 S N -0.288 115.281 115.700 -0.217 0.000 2.399 202 S HA -0.203 4.267 4.470 -0.000 0.000 0.231 202 S C 2.073 176.639 174.600 -0.056 0.000 1.022 202 S CA 0.684 58.801 58.200 -0.139 0.000 0.983 202 S CB -0.684 62.429 63.200 -0.144 0.000 0.803 202 S HN 0.187 nan 8.310 nan 0.000 0.480 203 Y N 2.321 122.522 120.300 -0.165 0.000 2.181 203 Y HA 0.039 4.589 4.550 -0.000 0.000 0.288 203 Y C 2.522 178.301 175.900 -0.201 0.000 1.146 203 Y CA -0.231 57.742 58.100 -0.213 0.000 1.164 203 Y CB -0.915 37.331 38.460 -0.357 0.000 0.982 203 Y HN 0.248 nan 8.280 nan 0.000 0.515 204 I N -0.979 119.524 120.570 -0.113 0.000 2.163 204 I HA -0.253 3.917 4.170 -0.000 0.000 0.240 204 I C 2.609 178.712 176.117 -0.023 0.000 1.081 204 I CA 1.622 62.837 61.300 -0.141 0.000 1.353 204 I CB -1.723 36.175 38.000 -0.169 0.000 1.054 204 I HN 0.170 nan 8.210 nan 0.000 0.407 205 S N 0.712 116.396 115.700 -0.026 0.000 2.370 205 S HA -0.255 4.215 4.470 -0.000 0.000 0.226 205 S C 2.293 176.900 174.600 0.013 0.000 1.033 205 S CA 1.717 59.912 58.200 -0.007 0.000 1.011 205 S CB -0.243 62.959 63.200 0.003 0.000 0.852 205 S HN 0.387 nan 8.310 nan 0.000 0.457 206 R N -1.061 119.463 120.500 0.039 0.000 2.081 206 R HA -0.144 4.196 4.340 -0.000 0.000 0.235 206 R C 2.224 178.570 176.300 0.078 0.000 1.131 206 R CA 1.864 58.000 56.100 0.060 0.000 0.960 206 R CB -0.690 29.663 30.300 0.089 0.000 0.856 206 R HN 0.603 nan 8.270 nan 0.000 0.436 207 Y N 1.255 121.548 120.300 -0.012 0.000 2.145 207 Y HA -0.182 4.368 4.550 -0.000 0.000 0.286 207 Y C 2.032 177.934 175.900 0.005 0.000 1.145 207 Y CA 1.640 59.730 58.100 -0.016 0.000 1.148 207 Y CB -0.049 38.359 38.460 -0.087 0.000 0.981 207 Y HN -0.012 nan 8.280 nan 0.000 0.507 208 R N -0.763 119.672 120.500 -0.108 0.000 2.096 208 R HA -0.115 4.225 4.340 -0.000 0.000 0.235 208 R C 2.028 178.229 176.300 -0.165 0.000 1.127 208 R CA 1.766 57.779 56.100 -0.146 0.000 0.968 208 R CB -1.120 29.158 30.300 -0.037 0.000 0.861 208 R HN 0.367 nan 8.270 nan 0.000 0.440 209 T N 0.245 114.733 114.554 -0.111 0.000 2.809 209 T HA -0.086 4.264 4.350 -0.000 0.000 0.260 209 T C 2.005 176.638 174.700 -0.110 0.000 1.039 209 T CA 1.940 63.989 62.100 -0.085 0.000 1.141 209 T CB -0.196 68.648 68.868 -0.039 0.000 0.869 209 T HN 0.493 nan 8.240 nan 0.000 0.437 210 T N -1.113 113.368 114.554 -0.122 0.000 3.031 210 T HA 0.163 4.513 4.350 -0.000 0.000 0.254 210 T C 1.387 175.989 174.700 -0.163 0.000 1.060 210 T CA 0.841 62.882 62.100 -0.098 0.000 1.135 210 T CB -0.264 68.589 68.868 -0.025 0.000 0.896 210 T HN 0.172 nan 8.240 nan 0.000 0.472 211 S N 1.131 116.618 115.700 -0.355 0.000 3.382 211 S HA -0.115 4.355 4.470 -0.000 0.000 0.293 211 S C -0.744 173.790 174.600 -0.111 0.000 1.262 211 S CA 0.723 58.642 58.200 -0.467 0.000 0.969 211 S CB -1.470 61.572 63.200 -0.264 0.000 1.136 211 S HN 0.753 nan 8.310 nan 0.000 0.635 212 D N 2.379 122.770 120.400 -0.014 0.000 2.359 212 D HA 0.367 5.007 4.640 -0.000 0.000 0.230 212 D C -1.851 174.471 176.300 0.038 0.000 1.118 212 D CA -1.128 52.874 54.000 0.005 0.000 0.844 212 D CB 1.133 41.898 40.800 -0.057 0.000 1.059 212 D HN 0.240 nan 8.370 nan 0.000 0.493 213 P HA 0.255 nan 4.420 nan 0.000 0.282 213 P C -0.269 176.770 177.300 -0.435 0.000 1.249 213 P CA -0.209 62.810 63.100 -0.135 0.000 0.806 213 P CB 1.550 33.203 31.700 -0.078 0.000 0.984 214 H N 0.548 119.550 119.070 -0.113 0.000 2.657 214 H HA 0.339 4.895 4.556 -0.000 0.000 0.262 214 H C 1.428 176.670 175.328 -0.144 0.000 0.965 214 H CA 0.473 56.447 56.048 -0.124 0.000 1.184 214 H CB 0.465 30.132 29.762 -0.160 0.000 1.443 214 H HN 0.214 nan 8.280 nan 0.000 0.462 215 I N 0.103 120.624 120.570 -0.082 0.000 4.124 215 I HA 0.114 4.284 4.170 -0.000 0.000 0.311 215 I C 0.018 176.054 176.117 -0.136 0.000 1.259 215 I CA 0.023 61.255 61.300 -0.113 0.000 1.315 215 I CB 0.944 38.864 38.000 -0.132 0.000 1.223 215 I HN -0.001 nan 8.210 nan 0.000 0.441 216 I N 2.950 123.398 120.570 -0.203 0.000 2.828 216 I HA -0.076 4.094 4.170 -0.000 0.000 0.292 216 I C 1.456 177.507 176.117 -0.110 0.000 1.206 216 I CA 1.213 62.402 61.300 -0.185 0.000 1.420 216 I CB -0.053 37.770 38.000 -0.295 0.000 1.368 216 I HN 0.527 nan 8.210 nan 0.000 0.556 217 G N 5.019 113.773 108.800 -0.077 0.000 2.184 217 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.264 217 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.264 217 G C 0.579 175.464 174.900 -0.025 0.000 0.975 217 G CA 0.669 45.743 45.100 -0.043 0.000 0.642 217 G HN 0.638 nan 8.290 nan 0.000 0.536 218 I N -0.097 120.453 120.570 -0.032 0.000 3.570 218 I HA 0.532 4.702 4.170 -0.000 0.000 0.270 218 I C 1.555 177.686 176.117 0.023 0.000 1.162 218 I CA 1.030 62.325 61.300 -0.009 0.000 1.413 218 I CB 0.438 38.420 38.000 -0.029 0.000 1.437 218 I HN 1.089 nan 8.210 nan 0.000 0.457 219 G N 1.997 110.785 108.800 -0.019 0.000 2.716 219 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.686 219 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.686 219 G C -0.567 174.259 174.900 -0.124 0.000 1.337 219 G CA -0.537 44.523 45.100 -0.067 0.000 0.829 219 G HN 0.420 nan 8.290 nan 0.000 0.599 220 R N 0.234 120.494 120.500 -0.399 0.000 2.629 220 R HA 0.516 4.856 4.340 -0.000 0.000 0.266 220 R C -0.508 175.615 176.300 -0.294 0.000 1.051 220 R CA -1.117 54.846 56.100 -0.227 0.000 0.895 220 R CB 1.130 31.347 30.300 -0.138 0.000 1.246 220 R HN 0.620 nan 8.270 nan 0.000 0.459 221 I N 4.935 125.477 120.570 -0.046 0.000 2.352 221 I HA 0.273 4.443 4.170 -0.000 0.000 0.290 221 I C 0.396 176.491 176.117 -0.036 0.000 1.036 221 I CA -0.435 60.868 61.300 0.006 0.000 1.336 221 I CB 1.179 39.230 38.000 0.085 0.000 1.407 221 I HN 0.374 nan 8.210 nan 0.000 0.497 222 V N 2.002 121.882 119.914 -0.056 0.000 3.156 222 V HA 0.640 4.760 4.120 -0.000 0.000 0.311 222 V C -0.220 175.813 176.094 -0.103 0.000 1.208 222 V CA -0.614 61.647 62.300 -0.065 0.000 1.063 222 V CB 1.951 33.737 31.823 -0.062 0.000 1.098 222 V HN 0.586 nan 8.190 nan 0.000 0.452 223 T N 1.362 115.851 114.554 -0.109 0.000 2.767 223 T HA 0.746 5.095 4.350 -0.000 0.000 0.284 223 T C 0.203 174.762 174.700 -0.235 0.000 0.973 223 T CA 0.315 62.305 62.100 -0.183 0.000 0.996 223 T CB 1.010 69.819 68.868 -0.097 0.000 0.927 223 T HN 1.307 nan 8.240 nan 0.000 0.456 224 G N 1.691 110.170 108.800 -0.536 0.000 2.509 224 G HA2 0.679 4.639 3.960 -0.000 0.000 0.328 224 G HA3 0.679 4.639 3.960 -0.000 0.000 0.328 224 G C -1.169 173.615 174.900 -0.193 0.000 1.194 224 G CA -0.711 44.142 45.100 -0.412 0.000 0.967 224 G HN 0.633 nan 8.290 nan 0.000 0.488 225 K N 0.148 120.709 120.400 0.268 0.000 2.443 225 K HA 0.406 4.726 4.320 -0.000 0.000 0.252 225 K C 0.054 177.011 176.600 0.594 0.000 0.933 225 K CA -0.691 55.812 56.287 0.361 0.000 0.792 225 K CB 1.689 34.333 32.500 0.240 0.000 1.185 225 K HN 0.511 nan 8.250 nan 0.000 0.425 226 R N 1.772 122.552 120.500 0.466 0.000 2.583 226 R HA 0.206 4.546 4.340 -0.000 0.000 0.268 226 R C 1.331 177.745 176.300 0.190 0.000 1.101 226 R CA -0.536 55.769 56.100 0.342 0.000 1.180 226 R CB 0.523 30.883 30.300 0.100 0.000 1.128 226 R HN 0.602 nan 8.270 nan 0.000 0.568 227 R N 1.375 121.818 120.500 -0.095 0.000 2.105 227 R HA -0.169 4.171 4.340 -0.000 0.000 0.239 227 R C 0.756 176.886 176.300 -0.284 0.000 1.135 227 R CA 2.282 58.046 56.100 -0.560 0.000 0.967 227 R CB -0.314 29.226 30.300 -1.267 0.000 0.861 227 R HN 0.710 nan 8.270 nan 0.000 0.442 228 D N -1.406 118.893 120.400 -0.168 0.000 2.352 228 D HA 0.020 4.660 4.640 -0.000 0.000 0.232 228 D C 1.100 177.390 176.300 -0.018 0.000 1.055 228 D CA 0.936 54.880 54.000 -0.095 0.000 0.891 228 D CB -0.039 40.711 40.800 -0.082 0.000 0.897 228 D HN 0.439 nan 8.370 nan 0.000 0.529 229 G N -0.053 108.766 108.800 0.032 0.000 2.225 229 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.254 229 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.254 229 G C 0.556 175.511 174.900 0.091 0.000 0.988 229 G CA 0.539 45.683 45.100 0.073 0.000 0.625 229 G HN 0.811 nan 8.290 nan 0.000 0.527 230 T N 0.500 115.106 114.554 0.087 0.000 2.918 230 T HA 0.538 4.888 4.350 -0.000 0.000 0.302 230 T C 0.547 175.363 174.700 0.194 0.000 1.045 230 T CA 0.732 62.895 62.100 0.105 0.000 1.114 230 T CB 1.564 70.475 68.868 0.071 0.000 0.965 230 T HN 1.243 nan 8.240 nan 0.000 0.540 231 T N 0.265 114.924 114.554 0.176 0.000 2.929 231 T HA 0.731 5.081 4.350 -0.000 0.000 0.284 231 T C -0.543 174.318 174.700 0.270 0.000 1.014 231 T CA -1.044 61.167 62.100 0.187 0.000 1.051 231 T CB 0.822 69.736 68.868 0.076 0.000 1.028 231 T HN 0.894 nan 8.240 nan 0.000 0.485 232 F N -0.881 119.079 119.950 0.017 0.000 2.654 232 F HA 0.762 5.289 4.527 -0.000 0.000 0.308 232 F C -3.220 172.585 175.800 0.008 0.000 1.108 232 F CA -2.734 55.264 58.000 -0.004 0.000 0.957 232 F CB 0.989 39.964 39.000 -0.041 0.000 1.309 232 F HN 0.406 nan 8.300 nan 0.000 0.446 233 P HA 0.425 nan 4.420 nan 0.000 0.279 233 P C -1.267 176.050 177.300 0.028 0.000 1.239 233 P CA -0.218 62.865 63.100 -0.028 0.000 0.789 233 P CB 1.585 33.310 31.700 0.042 0.000 0.933 234 M N 0.436 120.016 119.600 -0.034 0.000 2.465 234 M HA 0.433 4.913 4.480 -0.000 0.000 0.284 234 M C -0.927 175.426 176.300 0.088 0.000 1.212 234 M CA -0.871 54.469 55.300 0.068 0.000 0.910 234 M CB 2.647 35.270 32.600 0.039 0.000 1.725 234 M HN 0.267 nan 8.290 nan 0.000 0.477 235 H N 4.232 123.340 119.070 0.065 0.000 2.473 235 H HA 0.765 5.321 4.556 -0.000 0.000 0.327 235 H C -1.693 173.688 175.328 0.089 0.000 1.105 235 H CA -0.506 55.578 56.048 0.060 0.000 1.280 235 H CB 1.437 31.234 29.762 0.058 0.000 1.450 235 H HN 0.906 nan 8.280 nan 0.000 0.492 236 L N 1.615 122.602 121.223 -0.394 0.000 2.388 236 L HA 0.639 4.979 4.340 -0.000 0.000 0.264 236 L C -1.273 175.474 176.870 -0.205 0.000 0.998 236 L CA -0.823 53.937 54.840 -0.134 0.000 0.817 236 L CB 2.371 44.422 42.059 -0.014 0.000 1.338 236 L HN 0.362 nan 8.230 nan 0.000 0.414 237 S N 3.710 119.420 115.700 0.017 0.000 2.500 237 S HA 0.799 5.269 4.470 -0.000 0.000 0.301 237 S C -0.561 173.973 174.600 -0.111 0.000 1.092 237 S CA -0.570 57.622 58.200 -0.013 0.000 1.030 237 S CB 1.724 64.963 63.200 0.064 0.000 1.031 237 S HN 0.458 nan 8.310 nan 0.000 0.483 238 I N 1.996 122.485 120.570 -0.134 0.000 2.647 238 I HA 0.647 4.817 4.170 -0.000 0.000 0.295 238 I C 0.478 176.520 176.117 -0.125 0.000 1.078 238 I CA -0.465 60.760 61.300 -0.125 0.000 1.048 238 I CB 1.549 39.487 38.000 -0.103 0.000 1.239 238 I HN 0.765 nan 8.210 nan 0.000 0.421 239 G N 3.261 112.010 108.800 -0.086 0.000 2.533 239 G HA2 0.619 4.579 3.960 -0.000 0.000 0.304 239 G HA3 0.619 4.579 3.960 -0.000 0.000 0.304 239 G C -1.437 173.528 174.900 0.108 0.000 1.263 239 G CA -0.392 44.686 45.100 -0.036 0.000 0.964 239 G HN 0.586 nan 8.290 nan 0.000 0.479 240 E N -0.315 119.940 120.200 0.092 0.000 2.227 240 E HA 0.684 5.033 4.350 -0.000 0.000 0.268 240 E C -0.353 176.232 176.600 -0.026 0.000 0.907 240 E CA -0.746 55.681 56.400 0.045 0.000 0.786 240 E CB 1.726 31.518 29.700 0.154 0.000 1.191 240 E HN 0.612 nan 8.360 nan 0.000 0.411 241 M N 0.916 120.460 119.600 -0.093 0.000 2.569 241 M HA 0.481 4.961 4.480 -0.000 0.000 0.279 241 M C -1.646 174.637 176.300 -0.028 0.000 1.253 241 M CA -0.975 54.304 55.300 -0.034 0.000 0.867 241 M CB 2.351 34.948 32.600 -0.006 0.000 1.727 241 M HN 0.156 nan 8.290 nan 0.000 0.467 242 Q N 1.066 120.872 119.800 0.011 0.000 2.345 242 Q HA 0.750 5.089 4.340 -0.000 0.000 0.268 242 Q C -1.422 174.631 176.000 0.087 0.000 1.054 242 Q CA -0.700 55.129 55.803 0.043 0.000 0.835 242 Q CB 2.367 31.108 28.738 0.004 0.000 1.339 242 Q HN 0.857 nan 8.270 nan 0.000 0.447 243 S N -0.809 114.991 115.700 0.167 0.000 2.572 243 S HA 0.552 5.022 4.470 -0.000 0.000 0.274 243 S C 0.180 174.864 174.600 0.140 0.000 1.150 243 S CA 0.418 58.687 58.200 0.115 0.000 0.944 243 S CB 0.977 64.204 63.200 0.045 0.000 1.071 243 S HN 0.933 nan 8.310 nan 0.000 0.479 244 G N 2.444 111.287 108.800 0.072 0.000 2.160 244 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.251 244 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.251 244 G C 1.285 176.209 174.900 0.040 0.000 1.008 244 G CA 0.817 45.951 45.100 0.058 0.000 0.724 244 G HN 2.244 nan 8.290 nan 0.000 0.514 245 G N -1.703 107.114 108.800 0.028 0.000 2.143 245 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.248 245 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.248 245 G C -0.117 174.774 174.900 -0.016 0.000 0.991 245 G CA 0.893 45.995 45.100 0.004 0.000 0.689 245 G HN 1.069 nan 8.290 nan 0.000 0.522 246 E N 0.498 120.688 120.200 -0.017 0.000 2.234 246 E HA 0.458 4.808 4.350 -0.000 0.000 0.266 246 E C -2.540 173.929 176.600 -0.217 0.000 0.877 246 E CA -1.961 54.373 56.400 -0.111 0.000 0.758 246 E CB 2.751 32.389 29.700 -0.103 0.000 1.170 246 E HN 0.211 nan 8.360 nan 0.000 0.415 247 P HA 0.298 nan 4.420 nan 0.000 0.277 247 P C -1.021 175.772 177.300 -0.844 0.000 1.240 247 P CA -0.263 62.546 63.100 -0.486 0.000 0.798 247 P CB 0.637 32.036 31.700 -0.502 0.000 0.979 248 Y N 0.295 120.273 120.300 -0.536 0.000 2.512 248 Y HA 0.539 5.089 4.550 -0.000 0.000 0.348 248 Y C -0.117 175.428 175.900 -0.591 0.000 0.990 248 Y CA -0.507 57.348 58.100 -0.409 0.000 1.033 248 Y CB 1.820 40.184 38.460 -0.160 0.000 1.259 248 Y HN 0.183 nan 8.280 nan 0.000 0.461 249 F N 0.560 120.602 119.950 0.152 0.000 2.520 249 F HA 0.563 5.090 4.527 -0.000 0.000 0.322 249 F C -0.149 175.696 175.800 0.074 0.000 1.103 249 F CA -1.004 57.038 58.000 0.070 0.000 0.926 249 F CB 2.194 41.207 39.000 0.020 0.000 1.154 249 F HN 0.344 nan 8.300 nan 0.000 0.453 250 T N -0.168 114.498 114.554 0.187 0.000 2.771 250 T HA 0.771 5.121 4.350 -0.000 0.000 0.281 250 T C -0.135 174.589 174.700 0.040 0.000 0.982 250 T CA -0.840 61.325 62.100 0.108 0.000 0.978 250 T CB 1.507 70.396 68.868 0.036 0.000 0.930 250 T HN 0.868 nan 8.240 nan 0.000 0.447 251 G N 2.273 111.144 108.800 0.119 0.000 2.513 251 G HA2 0.625 4.584 3.960 -0.000 0.000 0.317 251 G HA3 0.625 4.584 3.960 -0.000 0.000 0.317 251 G C -1.373 173.729 174.900 0.338 0.000 1.277 251 G CA -0.653 44.518 45.100 0.118 0.000 0.955 251 G HN 0.554 nan 8.290 nan 0.000 0.484 252 F N 1.590 121.590 119.950 0.082 0.000 2.467 252 F HA 0.519 5.046 4.527 -0.000 0.000 0.336 252 F C -0.007 175.860 175.800 0.112 0.000 1.123 252 F CA -1.704 56.348 58.000 0.087 0.000 0.964 252 F CB 2.235 41.287 39.000 0.086 0.000 1.136 252 F HN 0.142 nan 8.300 nan 0.000 0.447 253 V N 4.737 124.832 119.914 0.301 0.000 2.378 253 V HA 0.490 4.610 4.120 -0.000 0.000 0.288 253 V C -0.245 175.967 176.094 0.196 0.000 1.016 253 V CA -0.857 61.599 62.300 0.259 0.000 0.840 253 V CB 1.684 33.710 31.823 0.338 0.000 0.994 253 V HN 0.481 nan 8.190 nan 0.000 0.431 254 R N 2.598 123.221 120.500 0.206 0.000 2.229 254 R HA 0.370 4.710 4.340 -0.000 0.000 0.332 254 R C -0.383 176.011 176.300 0.158 0.000 0.989 254 R CA -0.474 55.718 56.100 0.154 0.000 0.842 254 R CB 0.551 30.944 30.300 0.155 0.000 1.119 254 R HN 0.713 nan 8.270 nan 0.000 0.456 255 D N 3.408 123.873 120.400 0.108 0.000 2.346 255 D HA -0.001 4.639 4.640 -0.000 0.000 0.260 255 D C 0.578 176.938 176.300 0.099 0.000 1.252 255 D CA 0.130 54.203 54.000 0.122 0.000 0.895 255 D CB 0.785 41.564 40.800 -0.036 0.000 1.097 255 D HN 0.499 nan 8.370 nan 0.000 0.489 256 L N 2.595 123.904 121.223 0.143 0.000 2.492 256 L HA 0.024 4.364 4.340 -0.000 0.000 0.223 256 L C 1.093 178.004 176.870 0.069 0.000 1.132 256 L CA 0.371 55.268 54.840 0.095 0.000 0.850 256 L CB -0.309 41.809 42.059 0.098 0.000 0.966 256 L HN 0.345 nan 8.230 nan 0.000 0.454 257 T N 0.848 115.449 114.554 0.078 0.000 2.856 257 T HA 0.482 4.832 4.350 -0.000 0.000 0.306 257 T C 0.260 174.958 174.700 -0.003 0.000 1.062 257 T CA 0.481 62.600 62.100 0.031 0.000 1.083 257 T CB 1.250 70.126 68.868 0.012 0.000 0.984 257 T HN 0.478 nan 8.240 nan 0.000 0.542 258 E N 0.000 120.193 120.200 -0.012 0.000 2.725 258 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 258 E CA 0.000 nan 56.400 nan 0.000 0.976 258 E CB 0.000 nan 29.700 nan 0.000 0.812 258 E HN 0.000 nan 8.360 nan 0.000 0.440