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 1kca_1_H DATA FIRST_RESID 136 DATA SEQUENCE ASDSAFWLEV EGNSMTAPTG SKPSFPDGML ILVDPEQAVE PGDFCIARLG DATA SEQUENCE GDEFTFKKLI RDSGQVFLQP LNPQYPMIPc NEScSVVGKV IASQWPEETF DATA SEQUENCE G 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 136 A HA 0.000 nan 4.320 nan 0.000 0.244 136 A C 0.000 177.562 177.584 -0.037 0.000 1.274 136 A CA 0.000 52.002 52.037 -0.059 0.000 0.836 136 A CB 0.000 18.957 19.000 -0.071 0.000 0.831 137 S N 1.000 116.677 115.700 -0.039 0.000 2.617 137 S HA 0.299 4.769 4.470 0.001 0.000 0.259 137 S C 0.365 174.964 174.600 -0.002 0.000 1.301 137 S CA 0.518 58.708 58.200 -0.016 0.000 0.984 137 S CB 0.561 63.753 63.200 -0.013 0.000 0.954 137 S HN 0.555 nan 8.310 nan 0.000 0.572 138 D N 0.398 120.805 120.400 0.011 0.000 2.348 138 D HA 0.070 4.710 4.640 0.001 0.000 0.216 138 D C 1.285 177.609 176.300 0.040 0.000 0.970 138 D CA 0.680 54.695 54.000 0.025 0.000 0.889 138 D CB -0.121 40.692 40.800 0.022 0.000 0.912 138 D HN 0.514 nan 8.370 nan 0.000 0.524 139 S N -0.079 115.646 115.700 0.042 0.000 2.535 139 S HA 0.219 4.690 4.470 0.001 0.000 0.214 139 S C 0.933 175.620 174.600 0.144 0.000 0.980 139 S CA -0.349 57.897 58.200 0.077 0.000 0.907 139 S CB 0.571 63.809 63.200 0.064 0.000 0.790 139 S HN 0.274 nan 8.310 nan 0.000 0.510 140 A N 2.215 125.071 122.820 0.060 0.000 2.483 140 A HA 0.495 4.816 4.320 0.001 0.000 0.238 140 A C -0.126 177.507 177.584 0.082 0.000 1.070 140 A CA 0.108 52.130 52.037 -0.024 0.000 0.770 140 A CB -0.339 18.559 19.000 -0.171 0.000 1.008 140 A HN 0.448 nan 8.150 nan 0.000 0.497 141 F N -1.810 118.041 119.950 -0.166 0.000 2.626 141 F HA 0.748 5.276 4.527 0.001 0.000 0.311 141 F C -1.283 174.400 175.800 -0.196 0.000 1.088 141 F CA -1.948 55.998 58.000 -0.089 0.000 0.949 141 F CB 0.701 39.693 39.000 -0.012 0.000 1.322 141 F HN 0.535 nan 8.300 nan 0.000 0.461 142 W N 2.489 123.781 121.300 -0.013 0.000 2.449 142 W HA 0.776 5.437 4.660 0.001 0.000 0.331 142 W C -1.060 175.443 176.519 -0.027 0.000 1.119 142 W CA -0.581 56.691 57.345 -0.122 0.000 1.240 142 W CB 1.571 30.992 29.460 -0.064 0.000 1.251 142 W HN 0.451 nan 8.180 nan 0.000 0.576 143 L N 1.707 122.991 121.223 0.101 0.000 2.401 143 L HA 0.342 4.682 4.340 0.001 0.000 0.266 143 L C -0.268 176.609 176.870 0.012 0.000 0.991 143 L CA -1.141 53.739 54.840 0.066 0.000 0.818 143 L CB 2.162 44.191 42.059 -0.050 0.000 1.321 143 L HN 0.348 nan 8.230 nan 0.000 0.413 144 E N 1.830 122.045 120.200 0.026 0.000 2.167 144 E HA 0.262 4.612 4.350 0.001 0.000 0.284 144 E C -0.956 175.627 176.600 -0.028 0.000 1.016 144 E CA -0.711 55.684 56.400 -0.007 0.000 0.817 144 E CB 1.722 31.431 29.700 0.015 0.000 1.080 144 E HN 0.308 nan 8.360 nan 0.000 0.397 145 V N 5.150 125.025 119.914 -0.066 0.000 2.509 145 V HA -0.084 4.036 4.120 0.001 0.000 0.297 145 V C 0.043 176.161 176.094 0.040 0.000 1.014 145 V CA 0.994 63.289 62.300 -0.007 0.000 1.127 145 V CB 0.243 32.082 31.823 0.027 0.000 0.925 145 V HN 0.685 nan 8.190 nan 0.000 0.480 146 E N 3.951 124.196 120.200 0.074 0.000 2.207 146 E HA 0.634 4.984 4.350 0.001 0.000 0.250 146 E C 0.240 176.894 176.600 0.090 0.000 0.890 146 E CA -0.055 56.391 56.400 0.076 0.000 0.749 146 E CB 1.631 31.374 29.700 0.072 0.000 1.193 146 E HN 1.005 nan 8.360 nan 0.000 0.423 147 G N 2.025 110.874 108.800 0.081 0.000 2.375 147 G HA2 -0.152 3.808 3.960 0.001 0.000 0.663 147 G HA3 -0.152 3.808 3.960 0.001 0.000 0.663 147 G C -0.428 174.483 174.900 0.018 0.000 1.391 147 G CA -1.016 44.128 45.100 0.073 0.000 0.949 147 G HN 0.564 nan 8.290 nan 0.000 0.646 148 N N -0.011 118.684 118.700 -0.008 0.000 2.322 148 N HA 0.133 4.874 4.740 0.001 0.000 0.194 148 N C 2.173 177.405 175.510 -0.464 0.000 1.126 148 N CA 0.481 53.477 53.050 -0.091 0.000 0.845 148 N CB 0.698 39.232 38.487 0.079 0.000 0.976 148 N HN 0.512 nan 8.380 nan 0.000 0.475 149 S N 0.914 116.194 115.700 -0.700 0.000 2.370 149 S HA -0.085 4.385 4.470 0.001 0.000 0.226 149 S C 1.446 175.737 174.600 -0.515 0.000 1.033 149 S CA 1.050 58.649 58.200 -1.001 0.000 1.011 149 S CB 0.072 62.962 63.200 -0.517 0.000 0.852 149 S HN 0.201 nan 8.310 nan 0.000 0.457 150 M N 1.722 121.135 119.600 -0.312 0.000 2.475 150 M HA 0.274 4.754 4.480 0.001 0.000 0.283 150 M C -0.117 176.105 176.300 -0.130 0.000 1.165 150 M CA 0.228 55.385 55.300 -0.239 0.000 0.976 150 M CB -0.271 32.104 32.600 -0.375 0.000 1.428 150 M HN 0.073 nan 8.290 nan 0.000 0.495 151 T N 1.799 116.280 114.554 -0.122 0.000 2.723 151 T HA 0.530 4.880 4.350 0.001 0.000 0.297 151 T C 0.546 175.203 174.700 -0.071 0.000 0.925 151 T CA -0.246 61.812 62.100 -0.071 0.000 1.030 151 T CB 0.829 69.684 68.868 -0.022 0.000 0.905 151 T HN 0.357 nan 8.240 nan 0.000 0.502 152 A N 6.098 128.863 122.820 -0.091 0.000 2.346 152 A HA 0.599 4.920 4.320 0.001 0.000 0.252 152 A C -2.133 175.432 177.584 -0.032 0.000 1.089 152 A CA -1.350 50.648 52.037 -0.065 0.000 0.797 152 A CB -0.202 18.743 19.000 -0.092 0.000 1.047 152 A HN 0.480 nan 8.150 nan 0.000 0.494 153 P HA 0.249 nan 4.420 nan 0.000 0.274 153 P C -0.338 176.957 177.300 -0.007 0.000 1.246 153 P CA -0.182 62.917 63.100 -0.002 0.000 0.795 153 P CB 0.240 31.942 31.700 0.004 0.000 1.006 154 T N 1.049 115.603 114.554 -0.000 0.000 2.871 154 T HA 0.322 4.673 4.350 0.001 0.000 0.296 154 T C 1.345 176.042 174.700 -0.005 0.000 0.998 154 T CA 1.093 63.192 62.100 -0.002 0.000 1.162 154 T CB -0.574 68.296 68.868 0.003 0.000 0.947 154 T HN 0.842 nan 8.240 nan 0.000 0.536 155 G N 2.767 111.562 108.800 -0.008 0.000 2.213 155 G HA2 -0.236 3.725 3.960 0.001 0.000 0.226 155 G HA3 -0.236 3.725 3.960 0.001 0.000 0.226 155 G C 0.245 175.137 174.900 -0.013 0.000 0.992 155 G CA -0.112 44.983 45.100 -0.008 0.000 0.632 155 G HN 1.161 nan 8.290 nan 0.000 0.511 156 S N 0.204 115.892 115.700 -0.020 0.000 2.509 156 S HA 0.770 5.240 4.470 0.001 0.000 0.297 156 S C -0.399 174.172 174.600 -0.047 0.000 1.118 156 S CA 0.048 58.233 58.200 -0.025 0.000 1.074 156 S CB 2.290 65.478 63.200 -0.021 0.000 1.038 156 S HN 1.085 nan 8.310 nan 0.000 0.498 157 K N 1.030 121.403 120.400 -0.045 0.000 2.435 157 K HA 0.754 5.074 4.320 0.001 0.000 0.251 157 K C -2.832 173.735 176.600 -0.054 0.000 0.954 157 K CA -1.637 54.602 56.287 -0.080 0.000 0.820 157 K CB 0.797 33.261 32.500 -0.060 0.000 1.292 157 K HN 0.493 nan 8.250 nan 0.000 0.436 158 P HA 0.250 nan 4.420 nan 0.000 0.293 158 P C -0.982 176.012 177.300 -0.512 0.000 1.304 158 P CA -0.632 62.265 63.100 -0.339 0.000 0.767 158 P CB 1.196 32.616 31.700 -0.467 0.000 1.247 159 S N -1.233 114.013 115.700 -0.756 0.000 2.543 159 S HA 0.587 5.057 4.470 0.001 0.000 0.271 159 S C -1.734 172.379 174.600 -0.812 0.000 1.148 159 S CA -0.696 57.119 58.200 -0.641 0.000 0.914 159 S CB 0.219 63.263 63.200 -0.261 0.000 1.096 159 S HN 0.271 nan 8.310 nan 0.000 0.471 160 F N 3.798 123.673 119.950 -0.124 0.000 2.449 160 F HA 0.387 4.914 4.527 0.001 0.000 0.344 160 F C -2.323 173.434 175.800 -0.071 0.000 1.180 160 F CA -1.823 56.116 58.000 -0.102 0.000 1.209 160 F CB 1.029 40.022 39.000 -0.011 0.000 1.440 160 F HN 0.311 nan 8.300 nan 0.000 0.526 161 P HA -0.084 nan 4.420 nan 0.000 0.270 161 P C -0.249 177.086 177.300 0.058 0.000 1.221 161 P CA -0.091 63.062 63.100 0.089 0.000 0.788 161 P CB 0.673 32.507 31.700 0.223 0.000 0.904 162 D N 0.069 120.524 120.400 0.092 0.000 2.488 162 D HA 0.278 4.918 4.640 0.001 0.000 0.238 162 D C 1.313 177.669 176.300 0.093 0.000 1.138 162 D CA 1.623 55.671 54.000 0.081 0.000 0.873 162 D CB -0.279 40.577 40.800 0.094 0.000 1.183 162 D HN 0.614 nan 8.370 nan 0.000 0.458 163 G N 2.791 111.605 108.800 0.024 0.000 2.307 163 G HA2 -0.234 3.727 3.960 0.001 0.000 0.210 163 G HA3 -0.234 3.727 3.960 0.001 0.000 0.210 163 G C 0.570 175.346 174.900 -0.207 0.000 1.005 163 G CA 0.095 45.224 45.100 0.049 0.000 0.634 163 G HN 0.531 nan 8.290 nan 0.000 0.496 164 M N 0.430 119.700 119.600 -0.550 0.000 2.103 164 M HA 0.558 5.039 4.480 0.001 0.000 0.291 164 M C -0.012 176.113 176.300 -0.292 0.000 1.216 164 M CA -0.029 54.835 55.300 -0.726 0.000 1.132 164 M CB 0.485 32.630 32.600 -0.760 0.000 1.396 164 M HN 0.086 nan 8.290 nan 0.000 0.479 165 L N 1.852 122.953 121.223 -0.203 0.000 2.329 165 L HA 0.606 4.946 4.340 0.001 0.000 0.279 165 L C -0.539 176.405 176.870 0.122 0.000 1.014 165 L CA -0.308 54.548 54.840 0.026 0.000 0.814 165 L CB 1.541 43.612 42.059 0.021 0.000 1.257 165 L HN 0.491 nan 8.230 nan 0.000 0.424 166 I N 0.995 121.575 120.570 0.016 0.000 2.466 166 I HA 0.500 4.671 4.170 0.001 0.000 0.289 166 I C -0.940 174.805 176.117 -0.620 0.000 1.026 166 I CA -1.081 60.008 61.300 -0.352 0.000 1.078 166 I CB 1.997 39.556 38.000 -0.734 0.000 1.249 166 I HN 0.373 nan 8.210 nan 0.000 0.429 167 L N 7.725 128.284 121.223 -1.106 0.000 2.295 167 L HA 0.455 4.795 4.340 0.001 0.000 0.288 167 L C -0.522 175.785 176.870 -0.938 0.000 1.079 167 L CA -0.010 53.943 54.840 -1.479 0.000 0.830 167 L CB 0.928 41.922 42.059 -1.775 0.000 1.200 167 L HN 0.530 nan 8.230 nan 0.000 0.438 168 V N 4.245 123.547 119.914 -1.021 0.000 2.509 168 V HA 0.374 4.494 4.120 0.001 0.000 0.284 168 V C -0.270 175.390 176.094 -0.724 0.000 1.047 168 V CA -0.539 61.217 62.300 -0.907 0.000 0.952 168 V CB 1.458 32.525 31.823 -1.260 0.000 0.988 168 V HN 0.714 nan 8.190 nan 0.000 0.469 169 D N 5.403 125.563 120.400 -0.399 0.000 2.440 169 D HA 0.409 5.050 4.640 0.001 0.000 0.252 169 D C -2.119 174.122 176.300 -0.099 0.000 1.180 169 D CA -2.066 51.807 54.000 -0.210 0.000 0.894 169 D CB 2.535 43.226 40.800 -0.182 0.000 1.111 169 D HN 0.159 nan 8.370 nan 0.000 0.544 170 P HA -0.016 nan 4.420 nan 0.000 0.225 170 P C 0.471 177.772 177.300 0.002 0.000 1.148 170 P CA 0.807 63.926 63.100 0.032 0.000 0.779 170 P CB 0.399 32.163 31.700 0.107 0.000 0.780 171 E N -1.127 119.067 120.200 -0.009 0.000 2.479 171 E HA 0.043 4.393 4.350 0.001 0.000 0.193 171 E C 0.382 176.967 176.600 -0.025 0.000 1.049 171 E CA 0.114 56.506 56.400 -0.012 0.000 0.870 171 E CB 0.118 29.814 29.700 -0.008 0.000 0.944 171 E HN 0.465 nan 8.360 nan 0.000 0.492 172 Q N 0.607 120.384 119.800 -0.039 0.000 2.316 172 Q HA 0.504 4.845 4.340 0.001 0.000 0.264 172 Q C -0.723 175.253 176.000 -0.040 0.000 0.987 172 Q CA -0.647 55.132 55.803 -0.041 0.000 0.852 172 Q CB 2.075 30.780 28.738 -0.054 0.000 1.287 172 Q HN 0.044 nan 8.270 nan 0.000 0.448 173 A N 2.239 125.039 122.820 -0.032 0.000 2.462 173 A HA 0.259 4.579 4.320 0.001 0.000 0.243 173 A C -0.065 177.498 177.584 -0.036 0.000 1.076 173 A CA -0.313 51.706 52.037 -0.031 0.000 0.773 173 A CB 0.433 19.418 19.000 -0.025 0.000 1.010 173 A HN 0.534 nan 8.150 nan 0.000 0.493 174 V N 4.615 124.506 119.914 -0.037 0.000 2.334 174 V HA 0.181 4.301 4.120 0.001 0.000 0.267 174 V C 0.133 176.202 176.094 -0.041 0.000 1.040 174 V CA -0.424 61.852 62.300 -0.041 0.000 0.866 174 V CB 0.483 32.282 31.823 -0.041 0.000 1.019 174 V HN 0.935 nan 8.190 nan 0.000 0.468 175 E N 5.914 126.088 120.200 -0.043 0.000 2.314 175 E HA 0.360 4.710 4.350 0.001 0.000 0.262 175 E C -2.499 174.068 176.600 -0.056 0.000 1.093 175 E CA -2.244 54.130 56.400 -0.042 0.000 0.908 175 E CB 0.641 30.319 29.700 -0.037 0.000 1.091 175 E HN 0.337 nan 8.360 nan 0.000 0.425 176 P HA 0.046 nan 4.420 nan 0.000 0.267 176 P C 0.636 177.885 177.300 -0.086 0.000 1.205 176 P CA 1.013 64.081 63.100 -0.054 0.000 0.765 176 P CB 0.460 32.142 31.700 -0.030 0.000 0.828 177 G N 2.291 111.009 108.800 -0.136 0.000 2.376 177 G HA2 -0.165 3.796 3.960 0.001 0.000 0.208 177 G HA3 -0.165 3.796 3.960 0.001 0.000 0.208 177 G C 0.012 174.698 174.900 -0.356 0.000 1.032 177 G CA -0.394 44.585 45.100 -0.202 0.000 0.641 177 G HN 0.496 nan 8.290 nan 0.000 0.503 178 D N 0.651 120.898 120.400 -0.255 0.000 2.361 178 D HA 0.498 5.138 4.640 0.001 0.000 0.239 178 D C 0.205 176.287 176.300 -0.363 0.000 1.200 178 D CA 0.365 54.217 54.000 -0.247 0.000 0.915 178 D CB 0.393 41.138 40.800 -0.092 0.000 1.170 178 D HN 0.164 nan 8.370 nan 0.000 0.444 179 F N -0.039 119.925 119.950 0.024 0.000 2.425 179 F HA 0.409 4.937 4.527 0.001 0.000 0.331 179 F C 0.878 176.700 175.800 0.036 0.000 1.085 179 F CA -0.481 57.547 58.000 0.047 0.000 1.028 179 F CB 1.163 40.215 39.000 0.087 0.000 1.177 179 F HN 0.409 nan 8.300 nan 0.000 0.487 180 C N 1.399 120.863 119.300 0.274 0.000 3.316 180 C HA 0.751 5.212 4.460 0.001 0.000 0.360 180 C C -1.564 173.525 174.990 0.165 0.000 1.560 180 C CA -1.071 58.021 59.018 0.123 0.000 1.229 180 C CB 1.417 29.173 27.740 0.027 0.000 1.823 180 C HN 0.616 nan 8.230 nan 0.000 0.440 181 I N 2.012 122.567 120.570 -0.025 0.000 2.466 181 I HA 0.678 4.848 4.170 0.001 0.000 0.289 181 I C 0.316 176.328 176.117 -0.175 0.000 1.026 181 I CA -0.057 61.180 61.300 -0.106 0.000 1.078 181 I CB 1.130 38.971 38.000 -0.266 0.000 1.249 181 I HN 1.197 nan 8.210 nan 0.000 0.429 182 A N 6.899 129.638 122.820 -0.135 0.000 2.413 182 A HA 0.859 5.180 4.320 0.001 0.000 0.307 182 A C -0.392 177.127 177.584 -0.108 0.000 1.087 182 A CA -0.802 51.164 52.037 -0.119 0.000 0.750 182 A CB 1.687 20.671 19.000 -0.026 0.000 1.296 182 A HN 0.764 nan 8.150 nan 0.000 0.423 183 R N 1.959 122.429 120.500 -0.050 0.000 2.393 183 R HA 0.733 5.073 4.340 0.001 0.000 0.310 183 R C -1.249 175.119 176.300 0.112 0.000 0.968 183 R CA -0.487 55.694 56.100 0.135 0.000 0.867 183 R CB 0.636 31.106 30.300 0.283 0.000 1.124 183 R HN 0.555 nan 8.270 nan 0.000 0.450 184 L N 2.173 123.476 121.223 0.133 0.000 2.472 184 L HA 0.385 4.726 4.340 0.001 0.000 0.256 184 L C 1.850 178.766 176.870 0.078 0.000 1.111 184 L CA -0.419 54.475 54.840 0.089 0.000 0.800 184 L CB 0.916 43.028 42.059 0.089 0.000 1.286 184 L HN 1.026 nan 8.230 nan 0.000 0.479 185 G N -0.063 108.770 108.800 0.055 0.000 2.469 185 G HA2 -0.233 3.728 3.960 0.001 0.000 0.219 185 G HA3 -0.233 3.728 3.960 0.001 0.000 0.219 185 G C 1.367 176.294 174.900 0.044 0.000 1.150 185 G CA 0.888 46.013 45.100 0.043 0.000 0.763 185 G HN 0.903 nan 8.290 nan 0.000 0.561 186 G N -0.414 108.416 108.800 0.049 0.000 2.485 186 G HA2 -0.072 3.889 3.960 0.001 0.000 0.221 186 G HA3 -0.072 3.889 3.960 0.001 0.000 0.221 186 G C 0.934 175.859 174.900 0.042 0.000 1.115 186 G CA 1.481 46.606 45.100 0.043 0.000 0.751 186 G HN 0.468 nan 8.290 nan 0.000 0.567 187 D N -0.964 119.474 120.400 0.063 0.000 2.895 187 D HA -0.127 4.514 4.640 0.001 0.000 0.197 187 D C 0.544 176.896 176.300 0.086 0.000 0.971 187 D CA 1.077 55.119 54.000 0.070 0.000 0.997 187 D CB -1.524 39.293 40.800 0.027 0.000 1.049 187 D HN 0.718 nan 8.370 nan 0.000 0.450 188 E N 0.080 120.344 120.200 0.106 0.000 2.319 188 E HA 0.411 4.761 4.350 0.001 0.000 0.268 188 E C -0.078 176.713 176.600 0.317 0.000 1.050 188 E CA -0.646 55.829 56.400 0.124 0.000 0.878 188 E CB 0.844 30.598 29.700 0.090 0.000 1.066 188 E HN 0.154 nan 8.360 nan 0.000 0.406 189 F N 0.886 120.867 119.950 0.050 0.000 2.389 189 F HA 0.270 4.797 4.527 0.001 0.000 0.337 189 F C 0.796 176.647 175.800 0.085 0.000 1.112 189 F CA -0.268 57.771 58.000 0.066 0.000 1.192 189 F CB 1.986 41.025 39.000 0.066 0.000 1.185 189 F HN 0.444 nan 8.300 nan 0.000 0.552 190 T N 4.316 119.000 114.554 0.217 0.000 2.916 190 T HA 0.347 4.697 4.350 0.001 0.000 0.305 190 T C -1.591 173.228 174.700 0.199 0.000 1.119 190 T CA -0.494 61.717 62.100 0.185 0.000 1.008 190 T CB 1.039 69.992 68.868 0.143 0.000 1.129 190 T HN 0.459 nan 8.240 nan 0.000 0.480 191 F N 5.469 125.429 119.950 0.017 0.000 2.375 191 F HA 0.690 5.218 4.527 0.001 0.000 0.361 191 F C -0.232 175.579 175.800 0.019 0.000 1.117 191 F CA -0.679 57.311 58.000 -0.016 0.000 1.037 191 F CB 0.301 39.276 39.000 -0.042 0.000 1.192 191 F HN 0.336 nan 8.300 nan 0.000 0.452 192 K N 4.394 124.804 120.400 0.016 0.000 2.556 192 K HA 0.229 4.549 4.320 0.001 0.000 0.289 192 K C -1.691 174.931 176.600 0.035 0.000 1.040 192 K CA -1.141 55.084 56.287 -0.103 0.000 0.894 192 K CB 2.071 34.565 32.500 -0.010 0.000 1.547 192 K HN 0.539 nan 8.250 nan 0.000 0.417 193 K N 1.743 122.165 120.400 0.036 0.000 2.227 193 K HA 0.319 4.639 4.320 0.001 0.000 0.280 193 K C -0.603 175.956 176.600 -0.069 0.000 1.041 193 K CA -0.471 55.776 56.287 -0.067 0.000 0.905 193 K CB 0.722 33.141 32.500 -0.136 0.000 1.068 193 K HN 0.557 nan 8.250 nan 0.000 0.470 194 L N 7.489 128.656 121.223 -0.094 0.000 2.290 194 L HA 0.435 4.776 4.340 0.001 0.000 0.284 194 L C -0.508 176.334 176.870 -0.047 0.000 1.078 194 L CA -0.392 54.424 54.840 -0.039 0.000 0.815 194 L CB 0.446 42.483 42.059 -0.037 0.000 1.162 194 L HN 0.695 nan 8.230 nan 0.000 0.435 195 I N 2.129 122.715 120.570 0.027 0.000 3.145 195 I HA 0.680 4.851 4.170 0.001 0.000 0.313 195 I C -1.205 174.982 176.117 0.116 0.000 1.122 195 I CA -1.085 60.239 61.300 0.040 0.000 0.987 195 I CB 2.063 40.083 38.000 0.033 0.000 1.236 195 I HN 0.574 nan 8.210 nan 0.000 0.453 196 R N 2.321 122.881 120.500 0.099 0.000 2.538 196 R HA 0.443 4.783 4.340 0.001 0.000 0.292 196 R C -2.221 174.155 176.300 0.127 0.000 1.008 196 R CA -0.305 55.866 56.100 0.118 0.000 0.896 196 R CB 1.685 32.011 30.300 0.043 0.000 1.187 196 R HN 0.998 nan 8.270 nan 0.000 0.440 197 D N 1.402 121.923 120.400 0.202 0.000 2.990 197 D HA 0.150 4.790 4.640 0.001 0.000 0.227 197 D C -0.773 175.616 176.300 0.149 0.000 1.249 197 D CA -0.067 54.019 54.000 0.143 0.000 0.891 197 D CB 1.480 42.340 40.800 0.099 0.000 1.647 197 D HN 0.561 nan 8.370 nan 0.000 0.530 198 S N 1.783 117.532 115.700 0.081 0.000 3.521 198 S HA -0.188 4.283 4.470 0.001 0.000 0.362 198 S C 1.211 175.846 174.600 0.058 0.000 1.044 198 S CA 1.435 59.673 58.200 0.064 0.000 1.091 198 S CB -1.532 61.711 63.200 0.072 0.000 0.908 198 S HN 1.118 nan 8.310 nan 0.000 0.473 199 G N -0.794 108.033 108.800 0.046 0.000 2.234 199 G HA2 -0.351 3.609 3.960 0.001 0.000 0.260 199 G HA3 -0.351 3.609 3.960 0.001 0.000 0.260 199 G C -0.133 174.763 174.900 -0.007 0.000 0.987 199 G CA 0.880 45.990 45.100 0.017 0.000 0.625 199 G HN 0.926 nan 8.290 nan 0.000 0.532 200 Q N 0.345 120.153 119.800 0.012 0.000 2.205 200 Q HA 0.696 5.037 4.340 0.001 0.000 0.249 200 Q C -0.229 175.653 176.000 -0.197 0.000 0.948 200 Q CA -0.633 55.084 55.803 -0.143 0.000 0.895 200 Q CB 1.889 30.495 28.738 -0.219 0.000 1.249 200 Q HN 0.445 nan 8.270 nan 0.000 0.458 201 V N 4.114 123.784 119.914 -0.406 0.000 2.513 201 V HA 0.615 4.735 4.120 0.001 0.000 0.299 201 V C -0.926 174.859 176.094 -0.515 0.000 1.035 201 V CA -0.411 61.730 62.300 -0.266 0.000 0.889 201 V CB 0.941 32.676 31.823 -0.146 0.000 0.988 201 V HN 0.708 nan 8.190 nan 0.000 0.440 202 F N 3.485 123.425 119.950 -0.016 0.000 2.620 202 F HA 0.645 5.172 4.527 0.000 0.000 0.320 202 F C -0.312 175.479 175.800 -0.016 0.000 1.069 202 F CA -0.952 57.041 58.000 -0.011 0.000 0.953 202 F CB 1.744 40.740 39.000 -0.008 0.000 1.322 202 F HN 0.118 nan 8.300 nan 0.000 0.479 203 L N 2.193 123.540 121.223 0.206 0.000 2.295 203 L HA 0.462 4.802 4.340 0.001 0.000 0.281 203 L C -0.636 176.300 176.870 0.110 0.000 1.018 203 L CA -0.426 54.480 54.840 0.110 0.000 0.841 203 L CB 1.481 43.588 42.059 0.080 0.000 1.218 203 L HN 0.615 nan 8.230 nan 0.000 0.424 204 Q N 6.174 126.013 119.800 0.065 0.000 2.293 204 Q HA 0.498 4.838 4.340 0.001 0.000 0.261 204 Q C -2.455 173.551 176.000 0.011 0.000 0.960 204 Q CA -1.737 54.085 55.803 0.032 0.000 0.882 204 Q CB 2.559 31.296 28.738 -0.002 0.000 1.275 204 Q HN 0.259 nan 8.270 nan 0.000 0.445 205 P HA 0.103 nan 4.420 nan 0.000 0.278 205 P C -0.075 177.211 177.300 -0.024 0.000 1.266 205 P CA -0.233 62.845 63.100 -0.037 0.000 0.807 205 P CB 1.172 32.861 31.700 -0.018 0.000 1.094 206 L N -1.139 120.047 121.223 -0.062 0.000 2.554 206 L HA 0.177 4.518 4.340 0.001 0.000 0.225 206 L C 1.063 177.911 176.870 -0.037 0.000 1.104 206 L CA 0.379 55.201 54.840 -0.031 0.000 0.866 206 L CB -0.375 41.656 42.059 -0.048 0.000 1.047 206 L HN 0.393 nan 8.230 nan 0.000 0.468 207 N N 0.888 119.555 118.700 -0.055 0.000 2.439 207 N HA 0.169 4.909 4.740 0.001 0.000 0.249 207 N C -1.922 173.653 175.510 0.109 0.000 1.003 207 N CA -2.067 50.990 53.050 0.012 0.000 0.942 207 N CB 1.752 40.221 38.487 -0.029 0.000 1.115 207 N HN -0.226 nan 8.380 nan 0.000 0.505 208 P HA -0.200 nan 4.420 nan 0.000 0.217 208 P C 0.823 178.184 177.300 0.102 0.000 1.151 208 P CA 1.503 64.647 63.100 0.072 0.000 0.849 208 P CB 0.284 32.009 31.700 0.042 0.000 0.787 209 Q N -2.375 117.512 119.800 0.144 0.000 2.291 209 Q HA -0.137 4.203 4.340 0.001 0.000 0.206 209 Q C 0.113 176.139 176.000 0.043 0.000 0.976 209 Q CA 0.891 56.745 55.803 0.085 0.000 0.875 209 Q CB -0.335 28.442 28.738 0.065 0.000 0.927 209 Q HN 0.394 nan 8.270 nan 0.000 0.450 210 Y N 1.361 121.664 120.300 0.005 0.000 2.310 210 Y HA 0.217 4.768 4.550 0.001 0.000 0.326 210 Y C -1.721 174.183 175.900 0.006 0.000 1.151 210 Y CA -3.036 55.070 58.100 0.010 0.000 1.195 210 Y CB 0.241 38.709 38.460 0.013 0.000 1.210 210 Y HN 0.013 nan 8.280 nan 0.000 0.483 211 P HA 0.148 nan 4.420 nan 0.000 0.277 211 P C -0.641 176.716 177.300 0.096 0.000 1.240 211 P CA -0.428 62.719 63.100 0.078 0.000 0.798 211 P CB 1.241 32.971 31.700 0.051 0.000 0.979 212 M N 2.878 122.514 119.600 0.060 0.000 2.283 212 M HA 0.502 4.983 4.480 0.001 0.000 0.314 212 M C -0.196 176.182 176.300 0.130 0.000 1.153 212 M CA -0.682 54.658 55.300 0.065 0.000 1.084 212 M CB 0.611 33.187 32.600 -0.039 0.000 1.468 212 M HN 0.394 nan 8.290 nan 0.000 0.474 213 I N 0.760 121.456 120.570 0.209 0.000 2.692 213 I HA 0.634 4.804 4.170 0.001 0.000 0.293 213 I C -2.860 173.427 176.117 0.283 0.000 1.200 213 I CA -2.348 59.084 61.300 0.219 0.000 1.036 213 I CB 2.299 40.377 38.000 0.130 0.000 1.258 213 I HN 0.425 nan 8.210 nan 0.000 0.421 214 P HA 0.099 nan 4.420 nan 0.000 0.271 214 P C -0.734 176.494 177.300 -0.120 0.000 1.216 214 P CA -0.303 62.704 63.100 -0.156 0.000 0.771 214 P CB 0.678 32.280 31.700 -0.163 0.000 0.864 215 c N 5.593 124.075 118.600 -0.198 0.000 2.136 215 c HA 0.294 4.864 4.570 0.001 0.000 0.381 215 c C 0.680 174.698 174.090 -0.120 0.000 1.039 215 c CA -0.277 55.989 56.329 -0.104 0.000 1.491 215 c CB -2.410 40.055 42.510 -0.076 0.000 1.663 215 c HN 0.477 nan 8.230 nan 0.000 0.470 216 N N 1.646 120.292 118.700 -0.091 0.000 1.785 216 N HA 0.116 4.857 4.740 0.001 0.000 0.207 216 N C 1.318 176.801 175.510 -0.045 0.000 1.228 216 N CA -0.150 52.853 53.050 -0.078 0.000 0.988 216 N CB -0.341 38.102 38.487 -0.074 0.000 1.281 216 N HN 0.586 nan 8.380 nan 0.000 0.374 217 E N 1.210 121.391 120.200 -0.032 0.000 2.006 217 E HA 0.068 4.418 4.350 0.001 0.000 0.192 217 E C 1.258 177.853 176.600 -0.008 0.000 0.993 217 E CA 1.284 57.673 56.400 -0.018 0.000 0.808 217 E CB -0.459 29.233 29.700 -0.013 0.000 0.764 217 E HN 0.281 nan 8.360 nan 0.000 0.449 218 S N -0.716 114.984 115.700 -0.001 0.000 2.805 218 S HA 0.001 4.471 4.470 0.001 0.000 0.230 218 S C 0.228 174.839 174.600 0.017 0.000 0.968 218 S CA 0.166 58.373 58.200 0.012 0.000 0.976 218 S CB -0.847 62.363 63.200 0.017 0.000 0.787 218 S HN 0.330 nan 8.310 nan 0.000 0.533 219 c N 1.369 119.971 118.600 0.004 0.000 2.345 219 c HA 0.753 5.324 4.570 0.001 0.000 0.323 219 c C -0.027 174.063 174.090 -0.001 0.000 1.276 219 c CA -0.450 55.882 56.329 0.005 0.000 1.543 219 c CB 0.632 43.137 42.510 -0.009 0.000 2.211 219 c HN 0.261 nan 8.230 nan 0.000 0.493 220 S N 3.973 119.676 115.700 0.005 0.000 2.575 220 S HA 0.621 5.091 4.470 0.001 0.000 0.278 220 S C -1.006 173.579 174.600 -0.025 0.000 1.139 220 S CA -0.382 57.815 58.200 -0.005 0.000 0.954 220 S CB 1.511 64.718 63.200 0.011 0.000 1.054 220 S HN 0.740 nan 8.310 nan 0.000 0.483 221 V N 5.678 125.572 119.914 -0.035 0.000 2.508 221 V HA 0.148 4.268 4.120 0.001 0.000 0.281 221 V C 1.164 177.213 176.094 -0.074 0.000 1.041 221 V CA 0.135 62.401 62.300 -0.057 0.000 1.016 221 V CB 1.292 33.088 31.823 -0.045 0.000 0.984 221 V HN 0.858 nan 8.190 nan 0.000 0.478 222 V N 4.018 123.849 119.914 -0.138 0.000 2.500 222 V HA 0.409 4.529 4.120 0.001 0.000 0.243 222 V C 1.010 177.056 176.094 -0.080 0.000 1.039 222 V CA 1.548 63.755 62.300 -0.154 0.000 1.053 222 V CB 0.094 31.664 31.823 -0.421 0.000 0.695 222 V HN 1.029 nan 8.190 nan 0.000 0.463 223 G N -0.593 108.145 108.800 -0.105 0.000 2.489 223 G HA2 0.371 4.332 3.960 0.001 0.000 0.291 223 G HA3 0.371 4.332 3.960 0.001 0.000 0.291 223 G C -1.486 173.340 174.900 -0.123 0.000 1.487 223 G CA -0.702 44.342 45.100 -0.093 0.000 0.795 223 G HN 0.053 nan 8.290 nan 0.000 0.513 224 K N 0.549 120.879 120.400 -0.117 0.000 2.249 224 K HA 0.537 4.858 4.320 0.001 0.000 0.280 224 K C -0.092 176.407 176.600 -0.168 0.000 1.033 224 K CA -0.508 55.717 56.287 -0.104 0.000 0.946 224 K CB 1.207 33.661 32.500 -0.076 0.000 1.005 224 K HN 0.222 nan 8.250 nan 0.000 0.469 225 V N 7.178 127.019 119.914 -0.123 0.000 2.455 225 V HA 0.075 4.195 4.120 0.001 0.000 0.273 225 V C 0.938 176.932 176.094 -0.167 0.000 1.045 225 V CA 0.037 62.204 62.300 -0.222 0.000 0.976 225 V CB 0.686 32.420 31.823 -0.149 0.000 0.993 225 V HN 0.815 nan 8.190 nan 0.000 0.475 226 I N 2.335 122.745 120.570 -0.268 0.000 4.147 226 I HA 0.814 4.985 4.170 0.001 0.000 0.329 226 I C 0.286 176.297 176.117 -0.177 0.000 1.424 226 I CA -0.093 61.099 61.300 -0.181 0.000 1.127 226 I CB 0.577 38.469 38.000 -0.179 0.000 1.128 226 I HN 0.542 nan 8.210 nan 0.000 0.417 227 A N 0.327 122.995 122.820 -0.253 0.000 2.581 227 A HA 0.729 5.050 4.320 0.001 0.000 0.294 227 A C -1.121 176.385 177.584 -0.130 0.000 1.035 227 A CA -0.250 51.702 52.037 -0.142 0.000 0.684 227 A CB 1.336 20.260 19.000 -0.127 0.000 1.282 227 A HN 0.135 nan 8.150 nan 0.000 0.417 228 S N -0.242 115.503 115.700 0.075 0.000 2.556 228 S HA 0.826 5.296 4.470 0.001 0.000 0.271 228 S C -1.401 173.309 174.600 0.184 0.000 1.135 228 S CA 0.146 58.423 58.200 0.129 0.000 0.858 228 S CB 1.444 64.687 63.200 0.072 0.000 1.114 228 S HN 1.586 nan 8.310 nan 0.000 0.468 229 Q N 1.169 121.038 119.800 0.116 0.000 2.776 229 Q HA 0.431 4.772 4.340 0.001 0.000 0.289 229 Q C -1.958 174.007 176.000 -0.059 0.000 0.912 229 Q CA -0.985 54.867 55.803 0.081 0.000 0.789 229 Q CB 0.399 29.214 28.738 0.128 0.000 1.498 229 Q HN 0.569 nan 8.270 nan 0.000 0.408 230 W N 2.153 123.529 121.300 0.127 0.000 2.251 230 W HA 0.432 5.092 4.660 0.001 0.000 0.329 230 W C -1.956 174.577 176.519 0.025 0.000 1.234 230 W CA -1.180 56.197 57.345 0.054 0.000 1.228 230 W CB 0.345 29.801 29.460 -0.006 0.000 1.135 230 W HN 0.441 nan 8.180 nan 0.000 0.576 231 P HA -0.066 nan 4.420 nan 0.000 0.270 231 P C 0.304 177.690 177.300 0.143 0.000 1.223 231 P CA 0.255 63.390 63.100 0.058 0.000 0.785 231 P CB 0.796 32.509 31.700 0.021 0.000 0.923 232 E N 0.688 120.964 120.200 0.127 0.000 2.472 232 E HA -0.185 4.165 4.350 0.001 0.000 0.200 232 E C 0.607 177.319 176.600 0.187 0.000 1.046 232 E CA 0.900 57.446 56.400 0.243 0.000 0.871 232 E CB -0.282 29.500 29.700 0.137 0.000 0.806 232 E HN 0.301 nan 8.360 nan 0.000 0.533 233 E N 0.809 121.044 120.200 0.060 0.000 2.208 233 E HA -0.070 4.281 4.350 0.001 0.000 0.193 233 E C 1.816 178.368 176.600 -0.081 0.000 0.988 233 E CA 1.310 57.717 56.400 0.011 0.000 0.828 233 E CB -0.414 29.285 29.700 -0.003 0.000 0.763 233 E HN 0.217 nan 8.360 nan 0.000 0.478 234 T N 0.297 114.716 114.554 -0.225 0.000 2.760 234 T HA -0.178 4.173 4.350 0.001 0.000 0.269 234 T C 0.729 174.997 174.700 -0.719 0.000 1.047 234 T CA 1.244 63.001 62.100 -0.572 0.000 1.139 234 T CB -0.294 68.028 68.868 -0.910 0.000 0.855 234 T HN 0.203 nan 8.240 nan 0.000 0.471 235 F N 0.504 120.436 119.950 -0.031 0.000 2.695 235 F HA 0.451 4.979 4.527 0.001 0.000 0.303 235 F C 1.723 177.505 175.800 -0.029 0.000 1.091 235 F CA -0.557 57.417 58.000 -0.042 0.000 1.300 235 F CB -0.687 38.293 39.000 -0.033 0.000 1.071 235 F HN 0.189 nan 8.300 nan 0.000 0.578 236 G N 0.000 108.847 108.800 0.079 0.000 5.446 236 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 236 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 236 G CA 0.000 45.131 45.100 0.052 0.000 0.502 236 G HN 0.000 nan 8.290 nan 0.000 0.925