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_A 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 0.000 177.581 177.584 -0.005 0.000 1.274 136 A CA 0.000 52.024 52.037 -0.021 0.000 0.836 136 A CB 0.000 18.987 19.000 -0.021 0.000 0.831 137 S N 1.349 117.045 115.700 -0.007 0.000 2.592 137 S HA 0.186 4.655 4.470 -0.002 0.000 0.256 137 S C 0.600 175.214 174.600 0.024 0.000 1.369 137 S CA 1.160 59.366 58.200 0.010 0.000 0.984 137 S CB 0.333 63.540 63.200 0.011 0.000 0.919 137 S HN 0.572 nan 8.310 nan 0.000 0.576 138 D N 0.867 121.286 120.400 0.032 0.000 2.178 138 D HA 0.001 4.640 4.640 -0.002 0.000 0.202 138 D C 2.105 178.442 176.300 0.061 0.000 0.974 138 D CA 1.569 55.595 54.000 0.044 0.000 0.841 138 D CB -0.438 40.384 40.800 0.036 0.000 0.953 138 D HN 0.508 nan 8.370 nan 0.000 0.478 139 S N 0.372 116.109 115.700 0.062 0.000 2.399 139 S HA -0.016 4.453 4.470 -0.002 0.000 0.231 139 S C 1.185 175.888 174.600 0.171 0.000 1.022 139 S CA 0.526 58.783 58.200 0.095 0.000 0.983 139 S CB -0.359 62.890 63.200 0.081 0.000 0.803 139 S HN 0.411 nan 8.310 nan 0.000 0.480 140 A N 2.140 125.020 122.820 0.101 0.000 2.603 140 A HA 0.346 4.665 4.320 -0.002 0.000 0.235 140 A C 0.048 177.709 177.584 0.128 0.000 1.035 140 A CA 0.334 52.389 52.037 0.029 0.000 0.755 140 A CB -0.550 18.390 19.000 -0.099 0.000 0.954 140 A HN 0.455 nan 8.150 nan 0.000 0.511 141 F N -1.267 118.611 119.950 -0.120 0.000 2.664 141 F HA 0.814 5.340 4.527 -0.002 0.000 0.317 141 F C -1.165 174.534 175.800 -0.168 0.000 1.108 141 F CA -2.084 55.886 58.000 -0.051 0.000 0.957 141 F CB 0.800 39.803 39.000 0.006 0.000 1.365 141 F HN 0.508 nan 8.300 nan 0.000 0.475 142 W N 1.991 123.311 121.300 0.033 0.000 2.512 142 W HA 0.796 5.455 4.660 -0.002 0.000 0.335 142 W C -1.098 175.396 176.519 -0.042 0.000 1.088 142 W CA -0.558 56.730 57.345 -0.094 0.000 1.236 142 W CB 1.707 31.141 29.460 -0.043 0.000 1.307 142 W HN 0.414 nan 8.180 nan 0.000 0.567 143 L N 1.444 122.711 121.223 0.073 0.000 2.376 143 L HA 0.420 4.759 4.340 -0.002 0.000 0.258 143 L C -0.514 176.349 176.870 -0.012 0.000 1.013 143 L CA -1.226 53.623 54.840 0.016 0.000 0.822 143 L CB 2.414 44.408 42.059 -0.108 0.000 1.388 143 L HN 0.333 nan 8.230 nan 0.000 0.413 144 E N 1.037 121.222 120.200 -0.025 0.000 2.133 144 E HA 0.300 4.649 4.350 -0.002 0.000 0.274 144 E C -1.107 175.440 176.600 -0.089 0.000 0.930 144 E CA -0.720 55.655 56.400 -0.041 0.000 0.770 144 E CB 1.998 31.695 29.700 -0.005 0.000 1.104 144 E HN 0.290 nan 8.360 nan 0.000 0.403 145 V N 4.807 124.639 119.914 -0.136 0.000 2.509 145 V HA -0.071 4.048 4.120 -0.002 0.000 0.297 145 V C 0.002 176.086 176.094 -0.018 0.000 1.014 145 V CA 1.051 63.289 62.300 -0.102 0.000 1.127 145 V CB 0.450 32.225 31.823 -0.081 0.000 0.925 145 V HN 0.722 nan 8.190 nan 0.000 0.480 146 E N 3.700 123.911 120.200 0.018 0.000 2.437 146 E HA 0.619 4.968 4.350 -0.002 0.000 0.238 146 E C 0.154 176.792 176.600 0.063 0.000 0.969 146 E CA 0.078 56.501 56.400 0.038 0.000 0.759 146 E CB 1.415 31.132 29.700 0.028 0.000 1.283 146 E HN 0.992 nan 8.360 nan 0.000 0.416 147 G N 1.624 110.462 108.800 0.064 0.000 2.347 147 G HA2 -0.107 3.852 3.960 -0.002 0.000 0.321 147 G HA3 -0.107 3.852 3.960 -0.002 0.000 0.321 147 G C -0.576 174.338 174.900 0.023 0.000 1.412 147 G CA -0.973 44.169 45.100 0.070 0.000 0.990 147 G HN 0.479 nan 8.290 nan 0.000 0.637 148 N N -0.195 118.498 118.700 -0.012 0.000 2.214 148 N HA 0.112 4.851 4.740 -0.002 0.000 0.214 148 N C 2.114 177.328 175.510 -0.494 0.000 1.132 148 N CA 0.421 53.409 53.050 -0.103 0.000 0.856 148 N CB 0.858 39.373 38.487 0.048 0.000 1.020 148 N HN 0.546 nan 8.380 nan 0.000 0.509 149 S N 0.910 116.170 115.700 -0.733 0.000 2.399 149 S HA -0.063 4.406 4.470 -0.002 0.000 0.231 149 S C 1.489 175.794 174.600 -0.492 0.000 1.022 149 S CA 0.879 58.414 58.200 -1.107 0.000 0.983 149 S CB 0.042 62.926 63.200 -0.526 0.000 0.803 149 S HN 0.159 nan 8.310 nan 0.000 0.480 150 M N 1.996 121.451 119.600 -0.242 0.000 2.475 150 M HA 0.278 4.757 4.480 -0.002 0.000 0.261 150 M C -0.304 175.996 176.300 0.001 0.000 1.177 150 M CA 0.265 55.497 55.300 -0.112 0.000 0.979 150 M CB -0.164 32.354 32.600 -0.136 0.000 1.482 150 M HN 0.121 nan 8.290 nan 0.000 0.484 151 T N 1.526 116.044 114.554 -0.061 0.000 2.747 151 T HA 0.563 4.912 4.350 -0.002 0.000 0.301 151 T C 0.488 175.173 174.700 -0.026 0.000 0.952 151 T CA -0.312 61.776 62.100 -0.021 0.000 0.983 151 T CB 0.984 69.849 68.868 -0.005 0.000 0.930 151 T HN 0.344 nan 8.240 nan 0.000 0.494 152 A N 5.763 128.567 122.820 -0.026 0.000 2.366 152 A HA 0.579 4.897 4.320 -0.002 0.000 0.249 152 A C -2.054 175.529 177.584 -0.002 0.000 1.084 152 A CA -1.352 50.676 52.037 -0.015 0.000 0.794 152 A CB -0.309 18.674 19.000 -0.028 0.000 1.034 152 A HN 0.482 nan 8.150 nan 0.000 0.491 153 P HA 0.154 nan 4.420 nan 0.000 0.270 153 P C -0.050 177.255 177.300 0.008 0.000 1.223 153 P CA 0.072 63.181 63.100 0.015 0.000 0.785 153 P CB 0.167 31.877 31.700 0.017 0.000 0.923 154 T N 1.550 116.112 114.554 0.012 0.000 2.934 154 T HA 0.297 4.646 4.350 -0.002 0.000 0.306 154 T C 1.403 176.106 174.700 0.005 0.000 1.042 154 T CA 1.479 63.584 62.100 0.009 0.000 1.145 154 T CB -0.389 68.486 68.868 0.012 0.000 0.982 154 T HN 0.836 nan 8.240 nan 0.000 0.544 155 G N 2.625 111.426 108.800 0.002 0.000 2.176 155 G HA2 -0.246 3.712 3.960 -0.002 0.000 0.253 155 G HA3 -0.246 3.712 3.960 -0.002 0.000 0.253 155 G C 0.280 175.179 174.900 -0.003 0.000 0.979 155 G CA 0.102 45.203 45.100 0.001 0.000 0.641 155 G HN 0.803 nan 8.290 nan 0.000 0.530 156 S N 0.025 115.721 115.700 -0.007 0.000 2.593 156 S HA 0.764 5.233 4.470 -0.002 0.000 0.297 156 S C -0.093 174.490 174.600 -0.029 0.000 1.112 156 S CA 0.026 58.219 58.200 -0.010 0.000 1.043 156 S CB 1.941 65.138 63.200 -0.004 0.000 1.054 156 S HN 0.916 nan 8.310 nan 0.000 0.516 157 K N 0.765 121.149 120.400 -0.026 0.000 2.546 157 K HA 0.617 4.936 4.320 -0.002 0.000 0.264 157 K C -3.053 173.538 176.600 -0.016 0.000 0.937 157 K CA -1.459 54.794 56.287 -0.056 0.000 0.833 157 K CB 0.509 32.978 32.500 -0.051 0.000 1.378 157 K HN 0.390 nan 8.250 nan 0.000 0.432 158 P HA 0.242 nan 4.420 nan 0.000 0.277 158 P C -0.893 176.172 177.300 -0.392 0.000 1.276 158 P CA -0.549 62.384 63.100 -0.279 0.000 0.788 158 P CB 1.125 32.589 31.700 -0.393 0.000 1.114 159 S N -1.174 114.086 115.700 -0.735 0.000 2.535 159 S HA 0.588 5.057 4.470 -0.002 0.000 0.272 159 S C -1.886 172.206 174.600 -0.845 0.000 1.149 159 S CA -0.688 57.180 58.200 -0.554 0.000 0.888 159 S CB 0.242 63.305 63.200 -0.229 0.000 1.110 159 S HN 0.262 nan 8.310 nan 0.000 0.463 160 F N 3.270 123.159 119.950 -0.101 0.000 2.686 160 F HA 0.405 4.931 4.527 -0.001 0.000 0.365 160 F C -2.497 173.237 175.800 -0.110 0.000 1.196 160 F CA -1.760 56.168 58.000 -0.119 0.000 1.198 160 F CB 1.055 40.063 39.000 0.014 0.000 1.454 160 F HN 0.262 nan 8.300 nan 0.000 0.539 161 P HA -0.040 nan 4.420 nan 0.000 0.268 161 P C -0.221 177.068 177.300 -0.019 0.000 1.208 161 P CA -0.086 63.029 63.100 0.026 0.000 0.777 161 P CB 0.658 32.450 31.700 0.153 0.000 0.875 162 D N 1.286 121.716 120.400 0.051 0.000 2.502 162 D HA 0.218 4.857 4.640 -0.002 0.000 0.249 162 D C 1.267 177.608 176.300 0.068 0.000 1.188 162 D CA 1.814 55.843 54.000 0.048 0.000 0.890 162 D CB -0.447 40.396 40.800 0.071 0.000 1.140 162 D HN 0.581 nan 8.370 nan 0.000 0.505 163 G N 3.237 112.040 108.800 0.006 0.000 2.905 163 G HA2 -0.199 3.759 3.960 -0.002 0.000 0.196 163 G HA3 -0.199 3.759 3.960 -0.002 0.000 0.196 163 G C 0.542 175.403 174.900 -0.066 0.000 1.044 163 G CA -0.048 45.099 45.100 0.079 0.000 0.778 163 G HN 0.523 nan 8.290 nan 0.000 0.474 164 M N 0.841 120.192 119.600 -0.414 0.000 2.184 164 M HA 0.459 4.938 4.480 -0.002 0.000 0.296 164 M C -0.005 176.185 176.300 -0.183 0.000 1.165 164 M CA 0.328 55.323 55.300 -0.509 0.000 1.175 164 M CB 0.291 32.477 32.600 -0.689 0.000 1.392 164 M HN 0.130 nan 8.290 nan 0.000 0.457 165 L N 1.776 122.952 121.223 -0.078 0.000 2.334 165 L HA 0.650 4.989 4.340 -0.002 0.000 0.273 165 L C -0.426 176.517 176.870 0.122 0.000 1.013 165 L CA -0.348 54.555 54.840 0.105 0.000 0.816 165 L CB 1.696 43.880 42.059 0.209 0.000 1.278 165 L HN 0.526 nan 8.230 nan 0.000 0.431 166 I N 0.378 120.931 120.570 -0.029 0.000 2.582 166 I HA 0.534 4.702 4.170 -0.002 0.000 0.292 166 I C -1.182 174.526 176.117 -0.682 0.000 1.066 166 I CA -1.075 59.989 61.300 -0.393 0.000 1.053 166 I CB 2.143 39.690 38.000 -0.754 0.000 1.241 166 I HN 0.376 nan 8.210 nan 0.000 0.421 167 L N 7.191 127.772 121.223 -1.070 0.000 2.261 167 L HA 0.522 4.860 4.340 -0.002 0.000 0.289 167 L C -0.622 175.736 176.870 -0.853 0.000 1.059 167 L CA -0.113 53.887 54.840 -1.400 0.000 0.816 167 L CB 1.207 42.306 42.059 -1.599 0.000 1.191 167 L HN 0.527 nan 8.230 nan 0.000 0.431 168 V N 4.205 123.565 119.914 -0.922 0.000 2.481 168 V HA 0.384 4.503 4.120 -0.002 0.000 0.286 168 V C -0.393 175.340 176.094 -0.602 0.000 1.042 168 V CA -0.519 61.317 62.300 -0.774 0.000 0.928 168 V CB 1.499 32.663 31.823 -1.097 0.000 0.986 168 V HN 0.733 nan 8.190 nan 0.000 0.462 169 D N 5.264 125.480 120.400 -0.305 0.000 2.408 169 D HA 0.402 5.041 4.640 -0.002 0.000 0.261 169 D C -1.935 174.342 176.300 -0.038 0.000 1.190 169 D CA -2.056 51.858 54.000 -0.143 0.000 0.910 169 D CB 2.145 42.868 40.800 -0.127 0.000 1.097 169 D HN 0.149 nan 8.370 nan 0.000 0.522 170 P HA -0.136 nan 4.420 nan 0.000 0.219 170 P C 0.569 177.892 177.300 0.039 0.000 1.144 170 P CA 1.085 64.236 63.100 0.085 0.000 0.806 170 P CB 0.343 32.138 31.700 0.158 0.000 0.771 171 E N -1.370 118.845 120.200 0.025 0.000 2.478 171 E HA 0.002 4.351 4.350 -0.002 0.000 0.194 171 E C 0.513 177.113 176.600 0.001 0.000 1.045 171 E CA 0.182 56.590 56.400 0.013 0.000 0.868 171 E CB 0.040 29.749 29.700 0.014 0.000 0.885 171 E HN 0.474 nan 8.360 nan 0.000 0.505 172 Q N 0.751 120.546 119.800 -0.008 0.000 2.314 172 Q HA 0.441 4.780 4.340 -0.002 0.000 0.259 172 Q C -0.609 175.384 176.000 -0.011 0.000 0.951 172 Q CA -0.627 55.169 55.803 -0.012 0.000 0.909 172 Q CB 1.866 30.591 28.738 -0.021 0.000 1.236 172 Q HN 0.077 nan 8.270 nan 0.000 0.444 173 A N 2.412 125.226 122.820 -0.009 0.000 2.492 173 A HA 0.199 4.518 4.320 -0.002 0.000 0.236 173 A C -0.125 177.451 177.584 -0.014 0.000 1.078 173 A CA -0.189 51.842 52.037 -0.011 0.000 0.773 173 A CB 0.456 19.449 19.000 -0.011 0.000 1.023 173 A HN 0.537 nan 8.150 nan 0.000 0.504 174 V N 3.536 123.440 119.914 -0.016 0.000 2.334 174 V HA 0.258 4.377 4.120 -0.002 0.000 0.281 174 V C -0.004 176.073 176.094 -0.029 0.000 1.016 174 V CA -0.482 61.806 62.300 -0.021 0.000 0.832 174 V CB 0.852 32.665 31.823 -0.017 0.000 0.999 174 V HN 0.953 nan 8.190 nan 0.000 0.439 175 E N 5.535 125.714 120.200 -0.035 0.000 2.250 175 E HA 0.414 4.763 4.350 -0.002 0.000 0.265 175 E C -2.619 173.948 176.600 -0.056 0.000 1.033 175 E CA -2.276 54.101 56.400 -0.038 0.000 0.888 175 E CB 1.063 30.743 29.700 -0.032 0.000 1.151 175 E HN 0.330 nan 8.360 nan 0.000 0.412 176 P HA 0.025 nan 4.420 nan 0.000 0.263 176 P C 0.585 177.831 177.300 -0.089 0.000 1.195 176 P CA 1.071 64.136 63.100 -0.059 0.000 0.762 176 P CB 0.320 31.999 31.700 -0.034 0.000 0.799 177 G N 2.026 110.741 108.800 -0.141 0.000 2.238 177 G HA2 -0.165 3.794 3.960 -0.002 0.000 0.217 177 G HA3 -0.165 3.794 3.960 -0.002 0.000 0.217 177 G C 0.002 174.702 174.900 -0.334 0.000 0.996 177 G CA -0.382 44.597 45.100 -0.201 0.000 0.632 177 G HN 0.481 nan 8.290 nan 0.000 0.503 178 D N 0.163 120.404 120.400 -0.265 0.000 2.312 178 D HA 0.637 5.275 4.640 -0.002 0.000 0.248 178 D C 0.385 176.461 176.300 -0.374 0.000 1.086 178 D CA -0.124 53.722 54.000 -0.256 0.000 0.948 178 D CB 0.568 41.313 40.800 -0.091 0.000 1.162 178 D HN 0.106 nan 8.370 nan 0.000 0.446 179 F N 0.181 120.125 119.950 -0.009 0.000 2.378 179 F HA 0.488 5.014 4.527 -0.001 0.000 0.325 179 F C 0.834 176.636 175.800 0.003 0.000 1.097 179 F CA -0.374 57.608 58.000 -0.030 0.000 1.079 179 F CB 0.993 39.975 39.000 -0.029 0.000 1.240 179 F HN 0.389 nan 8.300 nan 0.000 0.519 180 C N 0.870 120.309 119.300 0.233 0.000 3.284 180 C HA 0.709 5.168 4.460 -0.002 0.000 0.348 180 C C -1.645 173.477 174.990 0.219 0.000 1.448 180 C CA -1.182 57.929 59.018 0.156 0.000 1.223 180 C CB 0.971 28.749 27.740 0.063 0.000 1.588 180 C HN 0.616 nan 8.230 nan 0.000 0.451 181 I N 1.912 122.562 120.570 0.133 0.000 2.474 181 I HA 0.747 4.916 4.170 -0.002 0.000 0.294 181 I C 0.383 176.558 176.117 0.096 0.000 1.005 181 I CA -0.096 61.301 61.300 0.161 0.000 1.113 181 I CB 1.360 39.453 38.000 0.156 0.000 1.289 181 I HN 1.251 nan 8.210 nan 0.000 0.436 182 A N 6.685 129.552 122.820 0.077 0.000 2.486 182 A HA 0.638 4.957 4.320 -0.002 0.000 0.300 182 A C -0.630 176.890 177.584 -0.108 0.000 1.048 182 A CA -0.766 51.256 52.037 -0.025 0.000 0.696 182 A CB 2.095 21.093 19.000 -0.004 0.000 1.278 182 A HN 0.690 nan 8.150 nan 0.000 0.405 183 R N 3.153 123.493 120.500 -0.268 0.000 2.254 183 R HA 0.579 4.917 4.340 -0.002 0.000 0.318 183 R C -0.903 175.305 176.300 -0.153 0.000 1.031 183 R CA -0.260 55.615 56.100 -0.376 0.000 0.905 183 R CB 0.306 30.224 30.300 -0.636 0.000 1.050 183 R HN 0.781 nan 8.270 nan 0.000 0.456 184 L N 1.963 123.148 121.223 -0.063 0.000 2.874 184 L HA 0.469 4.808 4.340 -0.002 0.000 0.229 184 L C 1.315 178.177 176.870 -0.015 0.000 1.200 184 L CA -0.932 53.896 54.840 -0.020 0.000 0.976 184 L CB 0.128 42.201 42.059 0.024 0.000 1.887 184 L HN 0.721 nan 8.230 nan 0.000 0.543 185 G N -1.210 107.592 108.800 0.003 0.000 2.720 185 G HA2 0.332 4.291 3.960 -0.002 0.000 0.237 185 G HA3 0.332 4.291 3.960 -0.002 0.000 0.237 185 G C 0.627 175.540 174.900 0.020 0.000 1.239 185 G CA 0.304 45.407 45.100 0.006 0.000 0.847 185 G HN 1.009 nan 8.290 nan 0.000 0.593 186 G N 0.758 109.570 108.800 0.020 0.000 2.629 186 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.313 186 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.313 186 G C 0.514 175.443 174.900 0.049 0.000 1.217 186 G CA 1.003 46.123 45.100 0.034 0.000 0.994 186 G HN 0.904 nan 8.290 nan 0.000 0.549 187 D N 1.142 121.595 120.400 0.088 0.000 2.712 187 D HA 0.227 4.866 4.640 -0.002 0.000 0.300 187 D C 0.167 176.639 176.300 0.287 0.000 1.521 187 D CA 0.393 54.489 54.000 0.160 0.000 0.790 187 D CB 0.189 41.092 40.800 0.173 0.000 1.155 187 D HN 0.605 nan 8.370 nan 0.000 0.456 188 E N 0.778 121.108 120.200 0.218 0.000 2.200 188 E HA 0.153 4.502 4.350 -0.002 0.000 0.283 188 E C -0.521 176.304 176.600 0.376 0.000 1.015 188 E CA -0.298 56.273 56.400 0.285 0.000 0.819 188 E CB 0.758 30.558 29.700 0.167 0.000 1.081 188 E HN 0.040 nan 8.360 nan 0.000 0.397 189 F N 1.490 121.473 119.950 0.056 0.000 2.371 189 F HA 0.320 4.846 4.527 -0.002 0.000 0.329 189 F C 1.186 177.034 175.800 0.080 0.000 1.107 189 F CA -0.490 57.550 58.000 0.067 0.000 1.137 189 F CB 1.901 40.946 39.000 0.076 0.000 1.214 189 F HN 0.418 nan 8.300 nan 0.000 0.536 190 T N 2.520 117.235 114.554 0.268 0.000 2.906 190 T HA 0.431 4.779 4.350 -0.002 0.000 0.295 190 T C -1.623 173.229 174.700 0.253 0.000 1.061 190 T CA -0.556 61.673 62.100 0.216 0.000 1.000 190 T CB 1.126 70.080 68.868 0.143 0.000 1.103 190 T HN 0.471 nan 8.240 nan 0.000 0.486 191 F N 4.796 124.768 119.950 0.036 0.000 2.366 191 F HA 0.642 5.168 4.527 -0.003 0.000 0.366 191 F C -0.355 175.447 175.800 0.003 0.000 1.096 191 F CA -0.767 57.224 58.000 -0.015 0.000 1.060 191 F CB 0.352 39.304 39.000 -0.080 0.000 1.282 191 F HN 0.301 nan 8.300 nan 0.000 0.450 192 K N 4.216 124.542 120.400 -0.124 0.000 2.466 192 K HA 0.305 4.624 4.320 -0.002 0.000 0.260 192 K C -1.460 175.086 176.600 -0.090 0.000 1.011 192 K CA -1.165 55.018 56.287 -0.174 0.000 0.871 192 K CB 2.303 34.779 32.500 -0.041 0.000 1.404 192 K HN 0.526 nan 8.250 nan 0.000 0.450 193 K N 1.827 122.183 120.400 -0.072 0.000 2.248 193 K HA 0.257 4.576 4.320 -0.002 0.000 0.281 193 K C -0.525 175.998 176.600 -0.128 0.000 1.054 193 K CA -0.412 55.763 56.287 -0.187 0.000 0.903 193 K CB 0.585 32.943 32.500 -0.238 0.000 1.077 193 K HN 0.537 nan 8.250 nan 0.000 0.474 194 L N 7.909 129.051 121.223 -0.135 0.000 2.278 194 L HA 0.344 4.683 4.340 -0.002 0.000 0.287 194 L C -0.322 176.510 176.870 -0.063 0.000 1.072 194 L CA -0.378 54.424 54.840 -0.063 0.000 0.819 194 L CB 0.272 42.300 42.059 -0.052 0.000 1.176 194 L HN 0.674 nan 8.230 nan 0.000 0.435 195 I N 2.333 122.906 120.570 0.006 0.000 3.170 195 I HA 0.666 4.835 4.170 -0.002 0.000 0.312 195 I C -0.979 175.195 176.117 0.095 0.000 1.085 195 I CA -1.181 60.133 61.300 0.023 0.000 0.999 195 I CB 2.090 40.102 38.000 0.019 0.000 1.233 195 I HN 0.649 nan 8.210 nan 0.000 0.467 196 R N 1.554 122.108 120.500 0.091 0.000 2.564 196 R HA 0.384 4.723 4.340 -0.002 0.000 0.284 196 R C -2.068 174.310 176.300 0.130 0.000 1.031 196 R CA -0.447 55.723 56.100 0.116 0.000 0.904 196 R CB 1.554 31.878 30.300 0.041 0.000 1.199 196 R HN 0.896 nan 8.270 nan 0.000 0.443 197 D N 1.812 122.343 120.400 0.218 0.000 2.936 197 D HA 0.143 4.782 4.640 -0.002 0.000 0.238 197 D C -0.851 175.548 176.300 0.165 0.000 1.248 197 D CA -0.087 54.007 54.000 0.155 0.000 0.903 197 D CB 1.809 42.665 40.800 0.093 0.000 1.544 197 D HN 0.639 nan 8.370 nan 0.000 0.543 198 S N 1.991 117.742 115.700 0.086 0.000 3.641 198 S HA -0.166 4.303 4.470 -0.002 0.000 0.346 198 S C 1.187 175.821 174.600 0.057 0.000 1.074 198 S CA 1.354 59.594 58.200 0.066 0.000 1.026 198 S CB -1.522 61.722 63.200 0.074 0.000 0.908 198 S HN 1.138 nan 8.310 nan 0.000 0.479 199 G N -0.786 108.040 108.800 0.043 0.000 2.234 199 G HA2 -0.338 3.621 3.960 -0.002 0.000 0.260 199 G HA3 -0.338 3.621 3.960 -0.002 0.000 0.260 199 G C -0.179 174.714 174.900 -0.013 0.000 0.987 199 G CA 0.802 45.910 45.100 0.013 0.000 0.625 199 G HN 0.863 nan 8.290 nan 0.000 0.532 200 Q N 0.322 120.127 119.800 0.008 0.000 2.222 200 Q HA 0.664 5.003 4.340 -0.002 0.000 0.252 200 Q C -0.192 175.692 176.000 -0.192 0.000 0.926 200 Q CA -0.597 55.118 55.803 -0.147 0.000 0.899 200 Q CB 1.892 30.513 28.738 -0.196 0.000 1.250 200 Q HN 0.376 nan 8.270 nan 0.000 0.441 201 V N 5.139 124.832 119.914 -0.367 0.000 2.398 201 V HA 0.546 4.665 4.120 -0.002 0.000 0.286 201 V C -0.781 175.037 176.094 -0.460 0.000 1.026 201 V CA -0.347 61.809 62.300 -0.239 0.000 0.868 201 V CB 0.554 32.288 31.823 -0.148 0.000 0.982 201 V HN 0.670 nan 8.190 nan 0.000 0.443 202 F N 3.827 123.762 119.950 -0.026 0.000 2.611 202 F HA 0.645 5.171 4.527 -0.002 0.000 0.324 202 F C -0.126 175.657 175.800 -0.029 0.000 1.061 202 F CA -0.987 57.000 58.000 -0.022 0.000 0.954 202 F CB 1.743 40.733 39.000 -0.018 0.000 1.301 202 F HN 0.138 nan 8.300 nan 0.000 0.482 203 L N 2.217 123.551 121.223 0.185 0.000 2.301 203 L HA 0.410 4.748 4.340 -0.002 0.000 0.278 203 L C -0.543 176.379 176.870 0.087 0.000 1.022 203 L CA -0.403 54.489 54.840 0.088 0.000 0.854 203 L CB 1.296 43.390 42.059 0.059 0.000 1.226 203 L HN 0.600 nan 8.230 nan 0.000 0.429 204 Q N 6.185 126.012 119.800 0.045 0.000 2.241 204 Q HA 0.466 4.805 4.340 -0.002 0.000 0.254 204 Q C -2.449 173.546 176.000 -0.008 0.000 0.917 204 Q CA -1.694 54.119 55.803 0.017 0.000 0.919 204 Q CB 2.226 30.957 28.738 -0.011 0.000 1.237 204 Q HN 0.250 nan 8.270 nan 0.000 0.434 205 P HA 0.115 nan 4.420 nan 0.000 0.284 205 P C 0.060 177.349 177.300 -0.018 0.000 1.258 205 P CA -0.242 62.837 63.100 -0.035 0.000 0.824 205 P CB 1.245 32.943 31.700 -0.003 0.000 1.038 206 L N 0.194 121.398 121.223 -0.033 0.000 2.395 206 L HA 0.045 4.384 4.340 -0.002 0.000 0.218 206 L C 1.290 178.156 176.870 -0.006 0.000 1.130 206 L CA 0.718 55.567 54.840 0.016 0.000 0.826 206 L CB -0.537 41.556 42.059 0.057 0.000 0.941 206 L HN 0.444 nan 8.230 nan 0.000 0.451 207 N N 1.073 119.744 118.700 -0.050 0.000 2.420 207 N HA 0.097 4.836 4.740 -0.002 0.000 0.249 207 N C -1.629 173.932 175.510 0.085 0.000 1.033 207 N CA -2.097 50.949 53.050 -0.007 0.000 0.944 207 N CB 1.384 39.807 38.487 -0.106 0.000 1.113 207 N HN -0.116 nan 8.380 nan 0.000 0.502 208 P HA -0.158 nan 4.420 nan 0.000 0.219 208 P C 0.550 177.919 177.300 0.115 0.000 1.146 208 P CA 1.174 64.320 63.100 0.077 0.000 0.808 208 P CB 0.437 32.164 31.700 0.044 0.000 0.779 209 Q N -1.701 118.197 119.800 0.164 0.000 2.541 209 Q HA -0.068 4.271 4.340 -0.002 0.000 0.215 209 Q C 0.073 176.159 176.000 0.142 0.000 0.977 209 Q CA 0.659 56.546 55.803 0.140 0.000 0.934 209 Q CB -0.253 28.565 28.738 0.133 0.000 0.988 209 Q HN 0.381 nan 8.270 nan 0.000 0.521 210 Y N 0.600 120.906 120.300 0.011 0.000 2.534 210 Y HA 0.302 4.851 4.550 -0.002 0.000 0.329 210 Y C -1.832 174.074 175.900 0.010 0.000 1.154 210 Y CA -2.979 55.130 58.100 0.015 0.000 1.192 210 Y CB 0.492 38.965 38.460 0.020 0.000 1.275 210 Y HN -0.035 nan 8.280 nan 0.000 0.491 211 P HA 0.181 nan 4.420 nan 0.000 0.278 211 P C -0.960 176.400 177.300 0.100 0.000 1.238 211 P CA -0.332 62.822 63.100 0.090 0.000 0.794 211 P CB 1.184 32.922 31.700 0.063 0.000 0.955 212 M N 4.194 123.834 119.600 0.067 0.000 2.363 212 M HA 0.503 4.982 4.480 -0.002 0.000 0.343 212 M C -0.432 175.957 176.300 0.148 0.000 1.165 212 M CA -0.953 54.390 55.300 0.073 0.000 1.046 212 M CB 0.837 33.417 32.600 -0.034 0.000 1.648 212 M HN 0.352 nan 8.290 nan 0.000 0.452 213 I N 2.351 123.049 120.570 0.212 0.000 2.647 213 I HA 0.710 4.879 4.170 -0.002 0.000 0.295 213 I C -2.856 173.397 176.117 0.227 0.000 1.078 213 I CA -2.552 58.876 61.300 0.214 0.000 1.048 213 I CB 2.195 40.263 38.000 0.113 0.000 1.239 213 I HN 0.447 nan 8.210 nan 0.000 0.421 214 P HA 0.052 nan 4.420 nan 0.000 0.269 214 P C -0.981 176.233 177.300 -0.143 0.000 1.209 214 P CA -0.253 62.717 63.100 -0.216 0.000 0.776 214 P CB 0.485 32.081 31.700 -0.173 0.000 0.876 215 c N 5.293 123.765 118.600 -0.214 0.000 2.301 215 c HA 0.417 4.986 4.570 -0.002 0.000 0.313 215 c C 0.110 174.123 174.090 -0.129 0.000 1.121 215 c CA -0.201 56.055 56.329 -0.122 0.000 1.507 215 c CB -1.954 40.500 42.510 -0.094 0.000 1.975 215 c HN 0.500 nan 8.230 nan 0.000 0.425 216 N N 1.903 120.544 118.700 -0.099 0.000 2.761 216 N HA 0.173 4.912 4.740 -0.002 0.000 0.246 216 N C 1.115 176.588 175.510 -0.062 0.000 1.512 216 N CA -0.347 52.651 53.050 -0.086 0.000 0.949 216 N CB -0.398 38.037 38.487 -0.085 0.000 1.818 216 N HN 0.667 nan 8.380 nan 0.000 0.380 217 E N 1.549 121.719 120.200 -0.051 0.000 2.063 217 E HA -0.183 4.165 4.350 -0.002 0.000 0.221 217 E C 1.010 177.586 176.600 -0.040 0.000 1.052 217 E CA 2.580 58.956 56.400 -0.041 0.000 0.891 217 E CB -0.600 29.080 29.700 -0.033 0.000 0.792 217 E HN 0.499 nan 8.360 nan 0.000 0.482 218 S N -1.209 114.470 115.700 -0.035 0.000 2.906 218 S HA 0.073 4.542 4.470 -0.002 0.000 0.234 218 S C 0.372 174.948 174.600 -0.041 0.000 0.973 218 S CA 0.070 58.250 58.200 -0.034 0.000 1.036 218 S CB -0.904 62.282 63.200 -0.023 0.000 0.798 218 S HN 0.363 nan 8.310 nan 0.000 0.498 219 c N 2.469 121.040 118.600 -0.048 0.000 2.335 219 c HA 0.684 5.253 4.570 -0.002 0.000 0.318 219 c C -0.179 173.875 174.090 -0.060 0.000 1.150 219 c CA -0.464 55.834 56.329 -0.051 0.000 1.466 219 c CB -0.549 41.932 42.510 -0.048 0.000 2.024 219 c HN 0.496 nan 8.230 nan 0.000 0.429 220 S N 4.167 119.822 115.700 -0.076 0.000 2.456 220 S HA 0.437 4.906 4.470 -0.002 0.000 0.316 220 S C -0.329 174.223 174.600 -0.080 0.000 1.089 220 S CA -0.466 57.687 58.200 -0.079 0.000 1.101 220 S CB 1.559 64.704 63.200 -0.093 0.000 0.995 220 S HN 0.637 nan 8.310 nan 0.000 0.468 221 V N 4.553 124.436 119.914 -0.052 0.000 2.439 221 V HA 0.057 4.176 4.120 -0.002 0.000 0.271 221 V C 1.149 177.226 176.094 -0.028 0.000 1.040 221 V CA 0.103 62.384 62.300 -0.033 0.000 1.002 221 V CB 0.842 32.653 31.823 -0.021 0.000 1.000 221 V HN 0.862 nan 8.190 nan 0.000 0.477 222 V N 4.492 124.394 119.914 -0.019 0.000 2.788 222 V HA 0.336 4.455 4.120 -0.002 0.000 0.251 222 V C 1.104 177.239 176.094 0.068 0.000 1.068 222 V CA 1.545 63.857 62.300 0.020 0.000 1.090 222 V CB -0.255 31.597 31.823 0.048 0.000 0.710 222 V HN 1.040 nan 8.190 nan 0.000 0.467 223 G N -0.712 108.115 108.800 0.044 0.000 2.338 223 G HA2 0.318 4.276 3.960 -0.002 0.000 0.295 223 G HA3 0.318 4.276 3.960 -0.002 0.000 0.295 223 G C -1.428 173.464 174.900 -0.015 0.000 1.461 223 G CA -0.758 44.353 45.100 0.018 0.000 0.817 223 G HN 0.013 nan 8.290 nan 0.000 0.556 224 K N 0.107 120.485 120.400 -0.036 0.000 2.174 224 K HA 0.565 4.884 4.320 -0.002 0.000 0.275 224 K C -0.224 176.323 176.600 -0.089 0.000 1.015 224 K CA -0.533 55.735 56.287 -0.032 0.000 0.933 224 K CB 1.311 33.796 32.500 -0.024 0.000 1.025 224 K HN 0.228 nan 8.250 nan 0.000 0.463 225 V N 7.295 127.186 119.914 -0.038 0.000 2.372 225 V HA 0.082 4.201 4.120 -0.002 0.000 0.261 225 V C 0.993 177.033 176.094 -0.090 0.000 1.055 225 V CA -0.178 62.044 62.300 -0.129 0.000 0.930 225 V CB 0.398 32.194 31.823 -0.045 0.000 1.031 225 V HN 0.756 nan 8.190 nan 0.000 0.479 226 I N 1.987 122.449 120.570 -0.180 0.000 3.883 226 I HA 0.741 4.910 4.170 -0.002 0.000 0.326 226 I C 0.604 176.653 176.117 -0.112 0.000 1.283 226 I CA 0.132 61.364 61.300 -0.113 0.000 1.161 226 I CB 0.281 38.209 38.000 -0.119 0.000 1.012 226 I HN 0.531 nan 8.210 nan 0.000 0.421 227 A N 0.241 122.948 122.820 -0.187 0.000 2.583 227 A HA 0.712 5.031 4.320 -0.002 0.000 0.292 227 A C -0.962 176.549 177.584 -0.122 0.000 1.045 227 A CA -0.343 51.628 52.037 -0.110 0.000 0.672 227 A CB 1.359 20.302 19.000 -0.093 0.000 1.283 227 A HN 0.090 nan 8.150 nan 0.000 0.419 228 S N -0.091 115.642 115.700 0.055 0.000 2.562 228 S HA 0.668 5.137 4.470 -0.002 0.000 0.274 228 S C -1.350 173.339 174.600 0.148 0.000 1.160 228 S CA -0.093 58.172 58.200 0.108 0.000 0.933 228 S CB 1.018 64.312 63.200 0.157 0.000 1.100 228 S HN 1.285 nan 8.310 nan 0.000 0.468 229 Q N 2.398 122.303 119.800 0.174 0.000 2.462 229 Q HA 0.581 4.920 4.340 -0.002 0.000 0.285 229 Q C -1.590 174.474 176.000 0.107 0.000 1.035 229 Q CA -1.016 54.879 55.803 0.153 0.000 0.799 229 Q CB 0.989 29.844 28.738 0.196 0.000 1.452 229 Q HN 0.596 nan 8.270 nan 0.000 0.404 230 W N 2.322 123.719 121.300 0.161 0.000 2.202 230 W HA 0.346 5.007 4.660 0.001 0.000 0.332 230 W C -1.911 174.687 176.519 0.131 0.000 1.263 230 W CA -1.125 56.303 57.345 0.137 0.000 1.223 230 W CB 0.395 29.945 29.460 0.149 0.000 1.128 230 W HN 0.446 nan 8.180 nan 0.000 0.573 231 P HA -0.046 nan 4.420 nan 0.000 0.272 231 P C 0.355 177.807 177.300 0.254 0.000 1.223 231 P CA 0.207 63.406 63.100 0.165 0.000 0.784 231 P CB 0.934 32.691 31.700 0.095 0.000 0.923 232 E N 1.279 121.584 120.200 0.176 0.000 2.153 232 E HA -0.254 4.095 4.350 -0.002 0.000 0.194 232 E C 0.935 177.683 176.600 0.248 0.000 0.988 232 E CA 1.230 57.777 56.400 0.244 0.000 0.811 232 E CB -0.491 29.262 29.700 0.087 0.000 0.746 232 E HN 0.308 nan 8.360 nan 0.000 0.466 233 E N 1.027 121.298 120.200 0.119 0.000 2.147 233 E HA -0.180 4.168 4.350 -0.002 0.000 0.199 233 E C 2.087 178.698 176.600 0.019 0.000 1.005 233 E CA 1.924 58.361 56.400 0.062 0.000 0.810 233 E CB -0.906 28.811 29.700 0.028 0.000 0.736 233 E HN 0.307 nan 8.360 nan 0.000 0.460 234 T N 0.163 114.698 114.554 -0.032 0.000 2.792 234 T HA -0.191 4.158 4.350 -0.002 0.000 0.268 234 T C 0.835 175.187 174.700 -0.581 0.000 1.059 234 T CA 1.306 63.196 62.100 -0.350 0.000 1.136 234 T CB -0.334 68.209 68.868 -0.542 0.000 0.846 234 T HN 0.165 nan 8.240 nan 0.000 0.489 235 F N 0.403 120.314 119.950 -0.065 0.000 2.678 235 F HA 0.463 4.988 4.527 -0.004 0.000 0.305 235 F C 1.638 177.408 175.800 -0.050 0.000 1.090 235 F CA -0.060 57.899 58.000 -0.068 0.000 1.272 235 F CB -0.120 38.847 39.000 -0.054 0.000 1.060 235 F HN 0.290 nan 8.300 nan 0.000 0.576 236 G N 0.000 108.849 108.800 0.082 0.000 5.446 236 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 236 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 236 G CA 0.000 45.127 45.100 0.044 0.000 0.502 236 G HN 0.000 nan 8.290 nan 0.000 0.925