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 1f39_1_A DATA FIRST_RESID 136 DATA SEQUENCE ASASAFWLEV 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 0.000 177.561 177.584 -0.038 0.000 1.274 136 A CA 0.000 51.997 52.037 -0.066 0.000 0.836 136 A CB 0.000 18.951 19.000 -0.082 0.000 0.831 137 S N 1.505 117.183 115.700 -0.037 0.000 2.661 137 S HA 0.641 5.111 4.470 0.000 0.000 0.265 137 S C 1.393 175.994 174.600 0.002 0.000 1.225 137 S CA 0.193 58.385 58.200 -0.014 0.000 0.986 137 S CB 1.286 64.480 63.200 -0.010 0.000 1.008 137 S HN 2.137 nan 8.310 nan 0.000 0.565 138 A N 0.472 123.300 122.820 0.013 0.000 2.172 138 A HA 0.117 4.437 4.320 0.000 0.000 0.216 138 A C 2.022 179.630 177.584 0.041 0.000 1.154 138 A CA 1.123 53.175 52.037 0.026 0.000 0.701 138 A CB -1.058 17.955 19.000 0.022 0.000 0.789 138 A HN 0.739 nan 8.150 nan 0.000 0.465 139 S N -0.408 115.318 115.700 0.044 0.000 2.524 139 S HA 0.397 4.868 4.470 0.000 0.000 0.216 139 S C 1.090 175.785 174.600 0.159 0.000 0.987 139 S CA 0.237 58.485 58.200 0.081 0.000 0.909 139 S CB -0.166 63.074 63.200 0.067 0.000 0.781 139 S HN 0.730 nan 8.310 nan 0.000 0.521 140 A N 2.136 125.001 122.820 0.074 0.000 2.483 140 A HA 0.504 4.824 4.320 0.000 0.000 0.238 140 A C -0.160 177.491 177.584 0.112 0.000 1.070 140 A CA 0.085 52.120 52.037 -0.003 0.000 0.770 140 A CB -0.341 18.566 19.000 -0.155 0.000 1.008 140 A HN 0.440 nan 8.150 nan 0.000 0.497 141 F N -1.860 117.988 119.950 -0.169 0.000 2.631 141 F HA 0.714 5.241 4.527 0.000 0.000 0.308 141 F C -1.325 174.373 175.800 -0.170 0.000 1.097 141 F CA -1.946 55.999 58.000 -0.092 0.000 0.952 141 F CB 0.645 39.645 39.000 0.001 0.000 1.307 141 F HN 0.539 nan 8.300 nan 0.000 0.450 142 W N 2.910 124.245 121.300 0.059 0.000 2.381 142 W HA 0.771 5.431 4.660 0.000 0.000 0.329 142 W C -0.877 175.651 176.519 0.016 0.000 1.157 142 W CA -0.508 56.803 57.345 -0.057 0.000 1.240 142 W CB 1.447 30.893 29.460 -0.024 0.000 1.199 142 W HN 0.450 nan 8.180 nan 0.000 0.579 143 L N 1.348 122.672 121.223 0.170 0.000 2.350 143 L HA 0.454 4.795 4.340 0.000 0.000 0.260 143 L C -0.463 176.442 176.870 0.059 0.000 1.015 143 L CA -1.277 53.631 54.840 0.114 0.000 0.821 143 L CB 2.318 44.389 42.059 0.020 0.000 1.370 143 L HN 0.347 nan 8.230 nan 0.000 0.416 144 E N 0.488 120.715 120.200 0.044 0.000 2.179 144 E HA 0.394 4.744 4.350 0.000 0.000 0.275 144 E C -1.236 175.356 176.600 -0.012 0.000 0.945 144 E CA -0.758 55.648 56.400 0.010 0.000 0.792 144 E CB 2.091 31.810 29.700 0.032 0.000 1.125 144 E HN 0.280 nan 8.360 nan 0.000 0.397 145 V N 4.096 123.983 119.914 -0.044 0.000 2.585 145 V HA 0.033 4.153 4.120 0.000 0.000 0.296 145 V C 0.263 176.390 176.094 0.054 0.000 1.035 145 V CA 0.485 62.790 62.300 0.009 0.000 1.084 145 V CB 0.855 32.700 31.823 0.036 0.000 0.953 145 V HN 0.699 nan 8.190 nan 0.000 0.483 146 E N 3.745 123.995 120.200 0.084 0.000 2.176 146 E HA 0.590 4.941 4.350 0.000 0.000 0.267 146 E C 0.117 176.766 176.600 0.081 0.000 0.893 146 E CA 0.297 56.745 56.400 0.081 0.000 0.761 146 E CB 1.647 31.396 29.700 0.082 0.000 1.133 146 E HN 1.051 nan 8.360 nan 0.000 0.409 147 G N 3.366 112.211 108.800 0.075 0.000 2.757 147 G HA2 -0.223 3.737 3.960 0.000 0.000 0.638 147 G HA3 -0.223 3.737 3.960 0.000 0.000 0.638 147 G C -0.054 174.861 174.900 0.025 0.000 1.344 147 G CA -0.226 44.915 45.100 0.068 0.000 0.855 147 G HN 0.641 nan 8.290 nan 0.000 0.537 148 N N 0.254 118.946 118.700 -0.015 0.000 2.203 148 N HA 0.091 4.832 4.740 0.000 0.000 0.207 148 N C 2.216 177.495 175.510 -0.386 0.000 1.130 148 N CA 0.946 53.947 53.050 -0.080 0.000 0.861 148 N CB 0.749 39.267 38.487 0.051 0.000 1.005 148 N HN 0.898 nan 8.380 nan 0.000 0.507 149 S N -0.015 115.264 115.700 -0.702 0.000 2.442 149 S HA -0.017 4.453 4.470 0.000 0.000 0.236 149 S C 1.374 175.693 174.600 -0.467 0.000 1.007 149 S CA 0.728 58.273 58.200 -1.092 0.000 0.965 149 S CB -0.019 62.685 63.200 -0.826 0.000 0.773 149 S HN 0.055 nan 8.310 nan 0.000 0.504 150 M N 1.846 121.295 119.600 -0.252 0.000 2.484 150 M HA 0.290 4.770 4.480 0.000 0.000 0.307 150 M C -0.363 175.927 176.300 -0.017 0.000 1.149 150 M CA 0.222 55.442 55.300 -0.134 0.000 0.972 150 M CB 0.003 32.478 32.600 -0.208 0.000 1.400 150 M HN 0.090 nan 8.290 nan 0.000 0.508 151 T N 1.612 116.133 114.554 -0.054 0.000 2.727 151 T HA 0.569 4.919 4.350 0.000 0.000 0.298 151 T C 0.461 175.148 174.700 -0.021 0.000 0.942 151 T CA -0.267 61.822 62.100 -0.018 0.000 0.997 151 T CB 1.049 69.921 68.868 0.007 0.000 0.917 151 T HN 0.340 nan 8.240 nan 0.000 0.487 152 A N 5.765 128.566 122.820 -0.031 0.000 2.332 152 A HA 0.615 4.936 4.320 0.000 0.000 0.258 152 A C -2.161 175.422 177.584 -0.000 0.000 1.087 152 A CA -1.503 50.524 52.037 -0.016 0.000 0.802 152 A CB -0.263 18.717 19.000 -0.033 0.000 1.042 152 A HN 0.489 nan 8.150 nan 0.000 0.489 153 P HA 0.154 nan 4.420 nan 0.000 0.269 153 P C -0.193 177.113 177.300 0.009 0.000 1.209 153 P CA 0.152 63.261 63.100 0.016 0.000 0.776 153 P CB 0.202 31.913 31.700 0.018 0.000 0.876 154 T N 2.350 116.911 114.554 0.012 0.000 2.822 154 T HA 0.281 4.631 4.350 0.000 0.000 0.288 154 T C 1.385 176.088 174.700 0.006 0.000 0.991 154 T CA 1.563 63.668 62.100 0.009 0.000 1.176 154 T CB -0.589 68.286 68.868 0.011 0.000 0.951 154 T HN 0.833 nan 8.240 nan 0.000 0.526 155 G N 2.950 111.751 108.800 0.002 0.000 2.195 155 G HA2 -0.212 3.749 3.960 0.000 0.000 0.224 155 G HA3 -0.212 3.749 3.960 0.000 0.000 0.224 155 G C 0.219 175.118 174.900 -0.002 0.000 0.990 155 G CA -0.069 45.032 45.100 0.001 0.000 0.639 155 G HN 0.815 nan 8.290 nan 0.000 0.514 156 S N 0.204 115.900 115.700 -0.006 0.000 2.593 156 S HA 0.778 5.248 4.470 0.000 0.000 0.297 156 S C -0.190 174.394 174.600 -0.028 0.000 1.112 156 S CA -0.028 58.167 58.200 -0.009 0.000 1.043 156 S CB 2.083 65.281 63.200 -0.003 0.000 1.054 156 S HN 0.943 nan 8.310 nan 0.000 0.516 157 K N 0.397 120.782 120.400 -0.024 0.000 2.551 157 K HA 0.644 4.964 4.320 0.000 0.000 0.269 157 K C -3.095 173.499 176.600 -0.010 0.000 0.949 157 K CA -1.537 54.717 56.287 -0.055 0.000 0.849 157 K CB 0.507 32.979 32.500 -0.047 0.000 1.411 157 K HN 0.393 nan 8.250 nan 0.000 0.432 158 P HA 0.206 nan 4.420 nan 0.000 0.277 158 P C -0.906 176.158 177.300 -0.394 0.000 1.276 158 P CA -0.569 62.374 63.100 -0.261 0.000 0.788 158 P CB 1.090 32.577 31.700 -0.355 0.000 1.114 159 S N -1.038 114.233 115.700 -0.717 0.000 2.543 159 S HA 0.591 5.061 4.470 0.000 0.000 0.271 159 S C -1.771 172.321 174.600 -0.847 0.000 1.148 159 S CA -0.660 57.202 58.200 -0.564 0.000 0.914 159 S CB 0.215 63.275 63.200 -0.233 0.000 1.096 159 S HN 0.267 nan 8.310 nan 0.000 0.471 160 F N 3.790 123.684 119.950 -0.093 0.000 2.564 160 F HA 0.398 4.925 4.527 0.000 0.000 0.361 160 F C -2.421 173.343 175.800 -0.060 0.000 1.161 160 F CA -1.740 56.211 58.000 -0.083 0.000 1.198 160 F CB 1.134 40.167 39.000 0.055 0.000 1.424 160 F HN 0.285 nan 8.300 nan 0.000 0.517 161 P HA -0.038 nan 4.420 nan 0.000 0.268 161 P C -0.228 177.108 177.300 0.060 0.000 1.208 161 P CA -0.119 63.037 63.100 0.092 0.000 0.777 161 P CB 0.680 32.520 31.700 0.233 0.000 0.875 162 D N 0.751 121.212 120.400 0.101 0.000 2.525 162 D HA 0.237 4.877 4.640 0.000 0.000 0.235 162 D C 1.340 177.709 176.300 0.115 0.000 1.137 162 D CA 1.835 55.889 54.000 0.092 0.000 0.868 162 D CB -0.246 40.614 40.800 0.099 0.000 1.180 162 D HN 0.619 nan 8.370 nan 0.000 0.465 163 G N 2.736 111.572 108.800 0.060 0.000 2.238 163 G HA2 -0.246 3.714 3.960 0.000 0.000 0.217 163 G HA3 -0.246 3.714 3.960 0.000 0.000 0.217 163 G C 0.526 175.375 174.900 -0.085 0.000 0.996 163 G CA 0.119 45.281 45.100 0.103 0.000 0.632 163 G HN 0.529 nan 8.290 nan 0.000 0.503 164 M N 0.823 120.184 119.600 -0.399 0.000 2.202 164 M HA 0.552 5.032 4.480 0.000 0.000 0.316 164 M C 0.500 176.664 176.300 -0.227 0.000 1.138 164 M CA 0.201 55.144 55.300 -0.595 0.000 1.151 164 M CB 0.728 32.898 32.600 -0.717 0.000 1.422 164 M HN 0.109 nan 8.290 nan 0.000 0.471 165 L N 2.782 123.915 121.223 -0.150 0.000 2.331 165 L HA 0.657 4.998 4.340 0.000 0.000 0.275 165 L C -0.533 176.408 176.870 0.117 0.000 1.022 165 L CA -0.812 54.042 54.840 0.025 0.000 0.812 165 L CB 1.373 43.432 42.059 -0.000 0.000 1.257 165 L HN 0.627 nan 8.230 nan 0.000 0.435 166 I N 0.557 121.161 120.570 0.057 0.000 2.582 166 I HA 0.495 4.665 4.170 0.000 0.000 0.292 166 I C -1.182 174.686 176.117 -0.416 0.000 1.066 166 I CA -1.016 60.139 61.300 -0.243 0.000 1.053 166 I CB 2.260 39.829 38.000 -0.720 0.000 1.241 166 I HN 0.322 nan 8.210 nan 0.000 0.421 167 L N 6.748 127.477 121.223 -0.823 0.000 2.264 167 L HA 0.571 4.911 4.340 0.000 0.000 0.289 167 L C -0.666 175.715 176.870 -0.816 0.000 1.044 167 L CA -0.225 53.875 54.840 -1.234 0.000 0.807 167 L CB 1.447 42.556 42.059 -1.583 0.000 1.192 167 L HN 0.523 nan 8.230 nan 0.000 0.425 168 V N 4.376 123.752 119.914 -0.895 0.000 2.398 168 V HA 0.431 4.552 4.120 0.000 0.000 0.286 168 V C -0.611 175.092 176.094 -0.651 0.000 1.026 168 V CA -0.633 61.175 62.300 -0.821 0.000 0.868 168 V CB 1.478 32.587 31.823 -1.189 0.000 0.982 168 V HN 0.687 nan 8.190 nan 0.000 0.443 169 D N 5.957 126.134 120.400 -0.372 0.000 2.462 169 D HA 0.420 5.060 4.640 0.000 0.000 0.245 169 D C -1.994 174.243 176.300 -0.105 0.000 1.122 169 D CA -2.040 51.839 54.000 -0.201 0.000 0.864 169 D CB 2.694 43.393 40.800 -0.169 0.000 1.098 169 D HN 0.161 nan 8.370 nan 0.000 0.541 170 P HA -0.053 nan 4.420 nan 0.000 0.220 170 P C 0.475 177.772 177.300 -0.005 0.000 1.148 170 P CA 0.896 64.007 63.100 0.020 0.000 0.803 170 P CB 0.386 32.143 31.700 0.096 0.000 0.782 171 E N -1.056 119.138 120.200 -0.011 0.000 2.502 171 E HA 0.010 4.360 4.350 0.000 0.000 0.194 171 E C 0.390 176.975 176.600 -0.026 0.000 1.062 171 E CA 0.184 56.575 56.400 -0.014 0.000 0.867 171 E CB -0.038 29.657 29.700 -0.008 0.000 0.888 171 E HN 0.468 nan 8.360 nan 0.000 0.510 172 Q N 0.600 120.377 119.800 -0.040 0.000 2.322 172 Q HA 0.471 4.811 4.340 0.000 0.000 0.265 172 Q C -0.740 175.235 176.000 -0.042 0.000 0.985 172 Q CA -0.626 55.151 55.803 -0.042 0.000 0.849 172 Q CB 2.065 30.769 28.738 -0.056 0.000 1.274 172 Q HN 0.077 nan 8.270 nan 0.000 0.449 173 A N 2.349 125.149 122.820 -0.033 0.000 2.483 173 A HA 0.267 4.587 4.320 0.000 0.000 0.238 173 A C -0.107 177.455 177.584 -0.038 0.000 1.070 173 A CA -0.199 51.819 52.037 -0.033 0.000 0.770 173 A CB 0.442 19.426 19.000 -0.026 0.000 1.008 173 A HN 0.520 nan 8.150 nan 0.000 0.497 174 V N 3.785 123.675 119.914 -0.040 0.000 2.347 174 V HA 0.302 4.422 4.120 0.000 0.000 0.280 174 V C -0.087 175.981 176.094 -0.044 0.000 1.021 174 V CA -0.508 61.766 62.300 -0.045 0.000 0.847 174 V CB 1.012 32.806 31.823 -0.049 0.000 0.990 174 V HN 0.940 nan 8.190 nan 0.000 0.444 175 E N 5.278 125.450 120.200 -0.047 0.000 2.232 175 E HA 0.464 4.814 4.350 0.000 0.000 0.265 175 E C -2.588 173.976 176.600 -0.059 0.000 1.001 175 E CA -2.488 53.886 56.400 -0.044 0.000 0.870 175 E CB 1.341 31.019 29.700 -0.037 0.000 1.175 175 E HN 0.330 nan 8.360 nan 0.000 0.407 176 P HA 0.032 nan 4.420 nan 0.000 0.264 176 P C 0.640 177.888 177.300 -0.087 0.000 1.183 176 P CA 1.230 64.295 63.100 -0.057 0.000 0.763 176 P CB 0.369 32.049 31.700 -0.032 0.000 0.807 177 G N 1.856 110.575 108.800 -0.135 0.000 2.254 177 G HA2 -0.175 3.786 3.960 0.000 0.000 0.225 177 G HA3 -0.175 3.786 3.960 0.000 0.000 0.225 177 G C 0.021 174.730 174.900 -0.319 0.000 1.003 177 G CA -0.297 44.688 45.100 -0.192 0.000 0.622 177 G HN 0.500 nan 8.290 nan 0.000 0.507 178 D N 0.245 120.494 120.400 -0.251 0.000 2.329 178 D HA 0.592 5.232 4.640 0.000 0.000 0.246 178 D C 0.329 176.402 176.300 -0.377 0.000 1.111 178 D CA -0.040 53.809 54.000 -0.252 0.000 0.941 178 D CB 0.496 41.237 40.800 -0.098 0.000 1.169 178 D HN 0.123 nan 8.370 nan 0.000 0.441 179 F N 0.197 120.150 119.950 0.004 0.000 2.379 179 F HA 0.421 4.949 4.527 0.000 0.000 0.332 179 F C 0.866 176.670 175.800 0.008 0.000 1.096 179 F CA -0.418 57.590 58.000 0.014 0.000 1.105 179 F CB 1.011 40.042 39.000 0.053 0.000 1.189 179 F HN 0.377 nan 8.300 nan 0.000 0.515 180 C N 1.879 121.309 119.300 0.216 0.000 3.314 180 C HA 0.724 5.184 4.460 0.000 0.000 0.344 180 C C -1.574 173.474 174.990 0.098 0.000 1.461 180 C CA -1.106 57.957 59.018 0.076 0.000 1.249 180 C CB 1.167 28.904 27.740 -0.006 0.000 1.632 180 C HN 0.609 nan 8.230 nan 0.000 0.452 181 I N 2.232 122.765 120.570 -0.062 0.000 2.378 181 I HA 0.680 4.850 4.170 0.000 0.000 0.291 181 I C 0.567 176.570 176.117 -0.190 0.000 0.992 181 I CA -0.038 61.181 61.300 -0.136 0.000 1.154 181 I CB 1.088 38.899 38.000 -0.315 0.000 1.315 181 I HN 1.174 nan 8.210 nan 0.000 0.448 182 A N 7.174 129.910 122.820 -0.141 0.000 2.380 182 A HA 0.769 5.089 4.320 0.000 0.000 0.315 182 A C -0.367 177.162 177.584 -0.093 0.000 1.101 182 A CA -0.792 51.177 52.037 -0.112 0.000 0.771 182 A CB 1.808 20.788 19.000 -0.034 0.000 1.287 182 A HN 0.696 nan 8.150 nan 0.000 0.436 183 R N 2.093 122.574 120.500 -0.033 0.000 2.295 183 R HA 0.594 4.934 4.340 0.000 0.000 0.324 183 R C -0.990 175.363 176.300 0.088 0.000 0.968 183 R CA -0.380 55.783 56.100 0.106 0.000 0.837 183 R CB 0.449 30.832 30.300 0.139 0.000 1.133 183 R HN 0.765 nan 8.270 nan 0.000 0.450 184 L N 2.216 123.505 121.223 0.112 0.000 2.657 184 L HA 0.383 4.723 4.340 0.000 0.000 0.240 184 L C 2.009 178.918 176.870 0.065 0.000 1.151 184 L CA -0.383 54.501 54.840 0.075 0.000 0.831 184 L CB 0.434 42.540 42.059 0.077 0.000 1.539 184 L HN 0.829 nan 8.230 nan 0.000 0.511 185 G N -0.209 108.619 108.800 0.047 0.000 2.529 185 G HA2 -0.237 3.723 3.960 0.000 0.000 0.219 185 G HA3 -0.237 3.723 3.960 0.000 0.000 0.219 185 G C 1.174 176.098 174.900 0.039 0.000 1.177 185 G CA 0.858 45.980 45.100 0.037 0.000 0.773 185 G HN 0.830 nan 8.290 nan 0.000 0.573 186 G N -0.397 108.429 108.800 0.044 0.000 3.155 186 G HA2 0.327 4.287 3.960 0.000 0.000 0.213 186 G HA3 0.327 4.287 3.960 0.000 0.000 0.213 186 G C 0.276 175.202 174.900 0.043 0.000 1.196 186 G CA 0.722 45.844 45.100 0.037 0.000 0.846 186 G HN 0.418 nan 8.290 nan 0.000 0.516 187 D N -0.412 120.026 120.400 0.064 0.000 3.076 187 D HA -0.155 4.485 4.640 0.000 0.000 0.218 187 D C 0.717 177.083 176.300 0.110 0.000 1.156 187 D CA 1.237 55.288 54.000 0.086 0.000 0.921 187 D CB -0.649 40.177 40.800 0.044 0.000 1.113 187 D HN 0.678 nan 8.370 nan 0.000 0.418 188 E N 0.697 120.968 120.200 0.119 0.000 2.331 188 E HA 0.237 4.587 4.350 0.000 0.000 0.272 188 E C -0.189 176.602 176.600 0.319 0.000 1.036 188 E CA -0.274 56.208 56.400 0.137 0.000 0.864 188 E CB 0.728 30.488 29.700 0.101 0.000 1.035 188 E HN 0.264 nan 8.360 nan 0.000 0.408 189 F N 0.877 120.859 119.950 0.054 0.000 2.389 189 F HA 0.247 4.774 4.527 0.000 0.000 0.337 189 F C 0.996 176.843 175.800 0.079 0.000 1.112 189 F CA -0.234 57.807 58.000 0.069 0.000 1.192 189 F CB 1.883 40.930 39.000 0.078 0.000 1.185 189 F HN 0.394 nan 8.300 nan 0.000 0.552 190 T N 4.515 119.198 114.554 0.215 0.000 2.933 190 T HA 0.328 4.678 4.350 0.000 0.000 0.305 190 T C -1.539 173.263 174.700 0.170 0.000 1.092 190 T CA -0.499 61.703 62.100 0.169 0.000 1.008 190 T CB 0.968 69.909 68.868 0.121 0.000 1.102 190 T HN 0.451 nan 8.240 nan 0.000 0.469 191 F N 5.677 125.622 119.950 -0.009 0.000 2.361 191 F HA 0.693 5.220 4.527 0.000 0.000 0.364 191 F C -0.208 175.577 175.800 -0.025 0.000 1.117 191 F CA -0.644 57.321 58.000 -0.060 0.000 1.071 191 F CB 0.274 39.213 39.000 -0.101 0.000 1.188 191 F HN 0.300 nan 8.300 nan 0.000 0.464 192 K N 4.493 124.836 120.400 -0.095 0.000 2.466 192 K HA 0.282 4.602 4.320 0.000 0.000 0.277 192 K C -1.612 174.947 176.600 -0.068 0.000 1.039 192 K CA -1.117 55.057 56.287 -0.187 0.000 0.904 192 K CB 2.032 34.498 32.500 -0.057 0.000 1.506 192 K HN 0.559 nan 8.250 nan 0.000 0.441 193 K N 1.601 121.959 120.400 -0.069 0.000 2.211 193 K HA 0.329 4.649 4.320 0.000 0.000 0.275 193 K C -0.659 175.864 176.600 -0.128 0.000 1.024 193 K CA -0.487 55.686 56.287 -0.191 0.000 0.887 193 K CB 0.835 33.169 32.500 -0.278 0.000 1.084 193 K HN 0.527 nan 8.250 nan 0.000 0.463 194 L N 7.450 128.591 121.223 -0.137 0.000 2.281 194 L HA 0.394 4.734 4.340 0.000 0.000 0.285 194 L C -0.478 176.353 176.870 -0.065 0.000 1.074 194 L CA -0.319 54.480 54.840 -0.068 0.000 0.817 194 L CB 0.363 42.386 42.059 -0.061 0.000 1.168 194 L HN 0.673 nan 8.230 nan 0.000 0.434 195 I N 1.885 122.458 120.570 0.006 0.000 3.145 195 I HA 0.685 4.855 4.170 0.000 0.000 0.313 195 I C -1.124 175.056 176.117 0.106 0.000 1.122 195 I CA -1.105 60.209 61.300 0.023 0.000 0.987 195 I CB 2.261 40.268 38.000 0.011 0.000 1.236 195 I HN 0.528 nan 8.210 nan 0.000 0.453 196 R N 1.129 121.685 120.500 0.093 0.000 2.604 196 R HA 0.549 4.889 4.340 0.000 0.000 0.281 196 R C -1.946 174.426 176.300 0.119 0.000 1.020 196 R CA -0.715 55.466 56.100 0.135 0.000 0.899 196 R CB 2.260 32.595 30.300 0.059 0.000 1.205 196 R HN 0.793 nan 8.270 nan 0.000 0.450 197 D N -0.332 120.181 120.400 0.189 0.000 2.990 197 D HA 0.195 4.835 4.640 0.000 0.000 0.227 197 D C -0.669 175.711 176.300 0.133 0.000 1.249 197 D CA -0.198 53.864 54.000 0.104 0.000 0.891 197 D CB 1.512 42.316 40.800 0.006 0.000 1.647 197 D HN 0.451 nan 8.370 nan 0.000 0.530 198 S N 2.385 118.128 115.700 0.070 0.000 3.521 198 S HA -0.108 4.362 4.470 0.000 0.000 0.362 198 S C 1.308 175.948 174.600 0.067 0.000 1.044 198 S CA 1.363 59.599 58.200 0.061 0.000 1.091 198 S CB -1.509 61.728 63.200 0.061 0.000 0.908 198 S HN 1.336 nan 8.310 nan 0.000 0.473 199 G N -0.946 107.889 108.800 0.059 0.000 2.179 199 G HA2 -0.280 3.680 3.960 0.000 0.000 0.260 199 G HA3 -0.280 3.680 3.960 0.000 0.000 0.260 199 G C -0.251 174.664 174.900 0.025 0.000 0.977 199 G CA 0.477 45.598 45.100 0.035 0.000 0.641 199 G HN 0.585 nan 8.290 nan 0.000 0.533 200 Q N 0.044 119.888 119.800 0.072 0.000 2.274 200 Q HA 0.642 4.982 4.340 0.000 0.000 0.260 200 Q C 0.084 176.039 176.000 -0.076 0.000 0.974 200 Q CA -0.602 55.176 55.803 -0.043 0.000 0.876 200 Q CB 2.369 31.071 28.738 -0.061 0.000 1.297 200 Q HN 0.240 nan 8.270 nan 0.000 0.446 201 V N 3.305 123.051 119.914 -0.281 0.000 2.509 201 V HA 0.508 4.628 4.120 0.000 0.000 0.284 201 V C -0.482 175.328 176.094 -0.472 0.000 1.047 201 V CA -0.183 62.002 62.300 -0.192 0.000 0.952 201 V CB 0.406 32.151 31.823 -0.131 0.000 0.988 201 V HN 0.535 nan 8.190 nan 0.000 0.469 202 F N 3.143 123.079 119.950 -0.024 0.000 2.613 202 F HA 0.624 5.151 4.527 0.000 0.000 0.314 202 F C -0.293 175.491 175.800 -0.028 0.000 1.075 202 F CA -0.902 57.086 58.000 -0.020 0.000 0.945 202 F CB 1.749 40.739 39.000 -0.016 0.000 1.310 202 F HN 0.146 nan 8.300 nan 0.000 0.467 203 L N 2.416 123.742 121.223 0.172 0.000 2.276 203 L HA 0.435 4.775 4.340 0.000 0.000 0.286 203 L C -0.467 176.455 176.870 0.087 0.000 1.024 203 L CA -0.431 54.458 54.840 0.083 0.000 0.826 203 L CB 1.350 43.441 42.059 0.054 0.000 1.211 203 L HN 0.573 nan 8.230 nan 0.000 0.422 204 Q N 6.631 126.456 119.800 0.041 0.000 2.307 204 Q HA 0.463 4.804 4.340 0.000 0.000 0.262 204 Q C -2.533 173.463 176.000 -0.006 0.000 0.961 204 Q CA -1.732 54.083 55.803 0.020 0.000 0.882 204 Q CB 2.462 31.196 28.738 -0.006 0.000 1.264 204 Q HN 0.263 nan 8.270 nan 0.000 0.446 205 P HA 0.133 nan 4.420 nan 0.000 0.284 205 P C 0.151 177.446 177.300 -0.008 0.000 1.258 205 P CA -0.267 62.812 63.100 -0.034 0.000 0.824 205 P CB 1.288 32.989 31.700 0.000 0.000 1.038 206 L N 0.202 121.412 121.223 -0.022 0.000 2.418 206 L HA 0.075 4.415 4.340 0.000 0.000 0.218 206 L C 1.318 178.193 176.870 0.009 0.000 1.125 206 L CA 0.569 55.423 54.840 0.024 0.000 0.835 206 L CB -0.484 41.609 42.059 0.057 0.000 0.953 206 L HN 0.442 nan 8.230 nan 0.000 0.454 207 N N 0.861 119.551 118.700 -0.018 0.000 2.420 207 N HA 0.112 4.852 4.740 0.000 0.000 0.249 207 N C -1.903 173.683 175.510 0.127 0.000 1.033 207 N CA -1.761 51.311 53.050 0.037 0.000 0.944 207 N CB 1.661 40.126 38.487 -0.036 0.000 1.113 207 N HN -0.167 nan 8.380 nan 0.000 0.502 208 P HA -0.118 nan 4.420 nan 0.000 0.220 208 P C 0.655 178.019 177.300 0.106 0.000 1.144 208 P CA 1.253 64.403 63.100 0.083 0.000 0.800 208 P CB 0.344 32.074 31.700 0.051 0.000 0.772 209 Q N -2.621 117.278 119.800 0.165 0.000 2.435 209 Q HA -0.049 4.291 4.340 0.000 0.000 0.207 209 Q C -0.011 176.013 176.000 0.040 0.000 0.956 209 Q CA 0.528 56.391 55.803 0.100 0.000 0.917 209 Q CB -0.066 28.724 28.738 0.087 0.000 0.997 209 Q HN 0.355 nan 8.270 nan 0.000 0.497 210 Y N 1.361 121.669 120.300 0.013 0.000 2.352 210 Y HA 0.257 4.808 4.550 0.000 0.000 0.326 210 Y C -1.807 174.101 175.900 0.013 0.000 1.166 210 Y CA -3.072 55.038 58.100 0.016 0.000 1.182 210 Y CB 0.357 38.828 38.460 0.019 0.000 1.216 210 Y HN -0.000 nan 8.280 nan 0.000 0.474 211 P HA 0.198 nan 4.420 nan 0.000 0.277 211 P C -0.684 176.677 177.300 0.101 0.000 1.240 211 P CA -0.263 62.887 63.100 0.083 0.000 0.798 211 P CB 1.055 32.788 31.700 0.055 0.000 0.979 212 M N 1.649 121.295 119.600 0.077 0.000 2.241 212 M HA 0.291 4.771 4.480 0.000 0.000 0.335 212 M C 0.146 176.540 176.300 0.156 0.000 1.122 212 M CA -0.239 55.120 55.300 0.098 0.000 1.164 212 M CB 0.474 33.096 32.600 0.037 0.000 1.459 212 M HN 0.189 nan 8.290 nan 0.000 0.461 213 I N 3.485 124.167 120.570 0.187 0.000 2.418 213 I HA 0.375 4.545 4.170 0.000 0.000 0.287 213 I C -2.300 173.908 176.117 0.150 0.000 1.008 213 I CA -2.715 58.677 61.300 0.154 0.000 1.104 213 I CB 1.290 39.348 38.000 0.097 0.000 1.264 213 I HN 0.240 nan 8.210 nan 0.000 0.438 214 P HA 0.017 nan 4.420 nan 0.000 0.264 214 P C -0.285 176.920 177.300 -0.159 0.000 1.193 214 P CA -0.046 62.944 63.100 -0.183 0.000 0.763 214 P CB 0.469 32.085 31.700 -0.139 0.000 0.810 215 C N 6.199 125.354 119.300 -0.242 0.000 2.248 215 C HA 0.361 4.821 4.460 0.000 0.000 0.320 215 C C 0.183 175.084 174.990 -0.148 0.000 1.065 215 C CA -0.339 58.597 59.018 -0.137 0.000 1.558 215 C CB -2.067 25.614 27.740 -0.099 0.000 1.787 215 C HN 0.504 nan 8.230 nan 0.000 0.426 216 N N 1.785 120.416 118.700 -0.113 0.000 3.117 216 N HA 0.184 4.924 4.740 0.000 0.000 0.332 216 N C 1.162 176.637 175.510 -0.058 0.000 1.385 216 N CA -0.410 52.583 53.050 -0.095 0.000 0.683 216 N CB -0.237 38.194 38.487 -0.094 0.000 1.272 216 N HN 0.613 nan 8.380 nan 0.000 0.522 217 E N 1.183 121.356 120.200 -0.045 0.000 2.049 217 E HA -0.181 4.169 4.350 0.000 0.000 0.198 217 E C 1.561 178.150 176.600 -0.018 0.000 1.007 217 E CA 2.388 58.771 56.400 -0.028 0.000 0.809 217 E CB -0.457 29.229 29.700 -0.023 0.000 0.749 217 E HN 0.532 nan 8.360 nan 0.000 0.450 218 S N -1.229 114.462 115.700 -0.015 0.000 2.507 218 S HA -0.059 4.411 4.470 0.000 0.000 0.235 218 S C 1.134 175.736 174.600 0.003 0.000 0.988 218 S CA 0.358 58.556 58.200 -0.003 0.000 0.944 218 S CB -0.788 62.412 63.200 0.001 0.000 0.762 218 S HN 0.376 nan 8.310 nan 0.000 0.526 219 C N 2.903 122.197 119.300 -0.009 0.000 2.358 219 C HA 0.828 5.288 4.460 0.000 0.000 0.342 219 C C 0.192 175.175 174.990 -0.011 0.000 1.234 219 C CA -0.178 58.837 59.018 -0.005 0.000 1.969 219 C CB 0.903 28.632 27.740 -0.018 0.000 2.346 219 C HN 0.638 nan 8.230 nan 0.000 0.525 220 S N 4.249 119.946 115.700 -0.006 0.000 2.549 220 S HA 0.696 5.166 4.470 0.000 0.000 0.280 220 S C -1.248 173.331 174.600 -0.035 0.000 1.109 220 S CA -0.647 57.544 58.200 -0.015 0.000 0.905 220 S CB 1.219 64.419 63.200 0.001 0.000 1.081 220 S HN 0.767 nan 8.310 nan 0.000 0.477 221 V N 3.651 123.539 119.914 -0.043 0.000 2.461 221 V HA 0.198 4.318 4.120 0.000 0.000 0.275 221 V C 1.078 177.124 176.094 -0.079 0.000 1.047 221 V CA -0.279 61.982 62.300 -0.065 0.000 0.955 221 V CB 1.058 32.849 31.823 -0.053 0.000 0.988 221 V HN 0.906 nan 8.190 nan 0.000 0.471 222 V N 4.056 123.885 119.914 -0.140 0.000 2.426 222 V HA 0.373 4.494 4.120 0.000 0.000 0.242 222 V C 1.065 177.108 176.094 -0.086 0.000 1.036 222 V CA 1.595 63.806 62.300 -0.148 0.000 1.044 222 V CB -0.163 31.428 31.823 -0.386 0.000 0.688 222 V HN 0.989 nan 8.190 nan 0.000 0.462 223 G N -0.801 107.924 108.800 -0.125 0.000 2.547 223 G HA2 0.427 4.387 3.960 0.000 0.000 0.291 223 G HA3 0.427 4.387 3.960 0.000 0.000 0.291 223 G C -1.565 173.252 174.900 -0.138 0.000 1.471 223 G CA -0.654 44.376 45.100 -0.117 0.000 0.798 223 G HN 0.050 nan 8.290 nan 0.000 0.504 224 K N 0.338 120.661 120.400 -0.128 0.000 2.174 224 K HA 0.561 4.881 4.320 0.000 0.000 0.275 224 K C -0.308 176.193 176.600 -0.165 0.000 1.015 224 K CA -0.508 55.716 56.287 -0.106 0.000 0.933 224 K CB 1.380 33.833 32.500 -0.078 0.000 1.025 224 K HN 0.198 nan 8.250 nan 0.000 0.463 225 V N 7.025 126.869 119.914 -0.117 0.000 2.432 225 V HA 0.092 4.212 4.120 0.000 0.000 0.271 225 V C 1.007 177.019 176.094 -0.136 0.000 1.046 225 V CA -0.086 62.090 62.300 -0.207 0.000 0.945 225 V CB 0.736 32.449 31.823 -0.185 0.000 0.992 225 V HN 0.795 nan 8.190 nan 0.000 0.471 226 I N 2.042 122.480 120.570 -0.221 0.000 4.139 226 I HA 0.769 4.939 4.170 0.000 0.000 0.335 226 I C 0.546 176.580 176.117 -0.137 0.000 1.327 226 I CA 0.039 61.250 61.300 -0.147 0.000 1.112 226 I CB 0.541 38.443 38.000 -0.164 0.000 1.058 226 I HN 0.526 nan 8.210 nan 0.000 0.396 227 A N 0.373 123.067 122.820 -0.210 0.000 2.612 227 A HA 0.783 5.103 4.320 0.000 0.000 0.293 227 A C -0.954 176.585 177.584 -0.076 0.000 1.075 227 A CA -0.365 51.605 52.037 -0.111 0.000 0.680 227 A CB 1.720 20.648 19.000 -0.120 0.000 1.279 227 A HN 0.102 nan 8.150 nan 0.000 0.411 228 S N -0.029 115.729 115.700 0.096 0.000 2.543 228 S HA 0.673 5.143 4.470 0.000 0.000 0.273 228 S C -1.339 173.348 174.600 0.145 0.000 1.152 228 S CA -0.025 58.258 58.200 0.139 0.000 0.910 228 S CB 1.063 64.362 63.200 0.166 0.000 1.105 228 S HN 1.422 nan 8.310 nan 0.000 0.465 229 Q N 2.519 122.382 119.800 0.106 0.000 2.590 229 Q HA 0.492 4.832 4.340 0.000 0.000 0.295 229 Q C -1.674 174.295 176.000 -0.052 0.000 0.973 229 Q CA -1.059 54.776 55.803 0.055 0.000 0.768 229 Q CB 0.833 29.639 28.738 0.113 0.000 1.479 229 Q HN 0.600 nan 8.270 nan 0.000 0.419 230 W N 2.082 123.464 121.300 0.137 0.000 2.313 230 W HA 0.394 5.054 4.660 0.000 0.000 0.328 230 W C -1.942 174.632 176.519 0.092 0.000 1.197 230 W CA -1.249 56.163 57.345 0.110 0.000 1.235 230 W CB 0.682 30.227 29.460 0.141 0.000 1.158 230 W HN 0.441 nan 8.180 nan 0.000 0.578 231 P HA -0.019 nan 4.420 nan 0.000 0.269 231 P C 0.114 177.540 177.300 0.211 0.000 1.215 231 P CA 0.357 63.534 63.100 0.128 0.000 0.780 231 P CB 0.933 32.675 31.700 0.070 0.000 0.898 232 E N 1.192 121.476 120.200 0.140 0.000 2.097 232 E HA -0.246 4.105 4.350 0.000 0.000 0.196 232 E C 1.451 178.176 176.600 0.209 0.000 1.000 232 E CA 1.640 58.158 56.400 0.197 0.000 0.804 232 E CB -0.224 29.522 29.700 0.077 0.000 0.740 232 E HN 0.558 nan 8.360 nan 0.000 0.454 233 E N 0.258 120.514 120.200 0.093 0.000 2.267 233 E HA -0.152 4.198 4.350 0.000 0.000 0.197 233 E C 1.965 178.544 176.600 -0.033 0.000 0.998 233 E CA 1.396 57.818 56.400 0.037 0.000 0.830 233 E CB -0.431 29.276 29.700 0.012 0.000 0.751 233 E HN 0.175 nan 8.360 nan 0.000 0.491 234 T N 0.196 114.681 114.554 -0.115 0.000 2.778 234 T HA -0.157 4.193 4.350 0.000 0.000 0.269 234 T C 0.925 175.221 174.700 -0.674 0.000 1.050 234 T CA 1.258 63.070 62.100 -0.480 0.000 1.137 234 T CB -0.272 68.115 68.868 -0.802 0.000 0.860 234 T HN 0.208 nan 8.240 nan 0.000 0.468 235 F N 0.647 120.570 119.950 -0.044 0.000 2.721 235 F HA 0.486 5.013 4.527 0.000 0.000 0.301 235 F C 1.632 177.411 175.800 -0.035 0.000 1.096 235 F CA -0.103 57.868 58.000 -0.049 0.000 1.308 235 F CB -0.183 38.795 39.000 -0.036 0.000 1.086 235 F HN 0.325 nan 8.300 nan 0.000 0.587 236 G N 0.000 108.858 108.800 0.097 0.000 5.446 236 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 236 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 236 G CA 0.000 45.134 45.100 0.057 0.000 0.502 236 G HN 0.000 nan 8.290 nan 0.000 0.925