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 1qbr_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQVTLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGATLNF 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.320 177.300 0.034 0.000 1.155 1 P CA 0.000 63.126 63.100 0.043 0.000 0.800 1 P CB 0.000 31.725 31.700 0.042 0.000 0.726 2 Q N 0.816 120.637 119.800 0.035 0.000 2.321 2 Q HA 0.348 nan 4.340 nan 0.000 0.270 2 Q C -0.995 175.031 176.000 0.043 0.000 1.032 2 Q CA -0.126 55.700 55.803 0.037 0.000 0.784 2 Q CB 1.285 30.048 28.738 0.041 0.000 1.264 2 Q HN 0.056 8.347 8.270 0.036 0.000 0.448 3 V N 5.390 125.328 119.914 0.041 0.000 2.370 3 V HA 0.242 nan 4.120 nan 0.000 0.283 3 V C 0.051 176.184 176.094 0.065 0.000 1.023 3 V CA -0.747 61.583 62.300 0.049 0.000 0.857 3 V CB 0.455 32.297 31.823 0.032 0.000 0.985 3 V HN 0.258 8.469 8.190 0.035 0.000 0.443 4 T N 3.393 118.011 114.554 0.107 0.000 2.899 4 T HA 0.212 nan 4.350 nan 0.000 0.295 4 T C 0.657 175.423 174.700 0.110 0.000 1.033 4 T CA -1.261 60.931 62.100 0.153 0.000 1.084 4 T CB 1.020 70.088 68.868 0.334 0.000 0.979 4 T HN 0.172 8.480 8.240 0.114 0.000 0.532 5 L N 0.230 121.439 121.223 -0.023 0.000 2.783 5 L HA 0.242 nan 4.340 nan 0.000 0.236 5 L C 0.037 176.806 176.870 -0.168 0.000 1.225 5 L CA 0.316 55.091 54.840 -0.108 0.000 1.026 5 L CB -0.412 41.540 42.059 -0.178 0.000 1.314 5 L HN 0.522 8.698 8.230 -0.089 0.000 0.489 6 W N -0.603 120.692 121.300 -0.009 0.000 2.678 6 W HA -0.092 nan 4.660 nan 0.000 0.256 6 W C 0.223 176.736 176.519 -0.009 0.000 1.280 6 W CA 0.311 57.651 57.345 -0.009 0.000 1.345 6 W CB 0.217 29.674 29.460 -0.006 0.000 1.118 6 W HN 0.097 8.340 8.180 0.283 0.107 0.629 7 Q N -2.080 117.834 119.800 0.190 0.000 2.528 7 Q HA 0.308 nan 4.340 nan 0.000 0.289 7 Q C -1.251 174.782 176.000 0.054 0.000 1.091 7 Q CA -1.855 54.015 55.803 0.112 0.000 0.797 7 Q CB 1.843 30.645 28.738 0.106 0.000 1.466 7 Q HN -0.672 7.634 8.270 0.155 0.057 0.436 8 R N 0.414 120.933 120.500 0.031 0.000 2.491 8 R HA 0.191 nan 4.340 nan 0.000 0.283 8 R C -1.536 174.771 176.300 0.012 0.000 1.072 8 R CA -1.878 54.228 56.100 0.009 0.000 1.048 8 R CB -0.424 29.877 30.300 0.002 0.000 0.983 8 R HN 0.332 8.623 8.270 0.035 0.000 0.450 9 P HA 0.121 nan 4.420 nan 0.000 0.260 9 P C -1.932 175.367 177.300 -0.003 0.000 1.651 9 P CA -0.278 62.824 63.100 0.003 0.000 1.139 9 P CB -0.643 31.055 31.700 -0.004 0.000 1.756 10 L N 3.625 124.849 121.223 0.002 0.000 2.343 10 L HA 0.714 nan 4.340 nan 0.000 0.275 10 L C -0.950 175.919 176.870 -0.001 0.000 1.056 10 L CA -0.731 54.108 54.840 -0.002 0.000 0.804 10 L CB 1.598 43.657 42.059 0.001 0.000 1.203 10 L HN -0.302 7.916 8.230 0.009 0.017 0.440 11 V N 2.764 122.674 119.914 -0.006 0.000 3.188 11 V HA 0.336 nan 4.120 nan 0.000 0.305 11 V C -1.760 174.332 176.094 -0.004 0.000 1.232 11 V CA -1.505 60.793 62.300 -0.004 0.000 1.043 11 V CB 5.381 37.197 31.823 -0.012 0.000 1.068 11 V HN 0.781 8.858 8.190 -0.009 0.108 0.439 12 T N 6.545 121.100 114.554 0.002 0.000 2.780 12 T HA 0.666 nan 4.350 nan 0.000 0.294 12 T C -0.948 173.753 174.700 0.002 0.000 0.949 12 T CA 0.324 62.425 62.100 0.002 0.000 1.074 12 T CB -0.556 68.317 68.868 0.008 0.000 0.910 12 T HN 0.055 8.299 8.240 0.006 0.000 0.501 13 I N 0.187 120.755 120.570 -0.003 0.000 2.740 13 I HA 1.079 nan 4.170 nan 0.000 0.303 13 I C -2.557 173.557 176.117 -0.005 0.000 1.044 13 I CA -2.594 58.704 61.300 -0.004 0.000 1.064 13 I CB 3.174 41.167 38.000 -0.011 0.000 1.249 13 I HN 1.118 9.210 8.210 -0.006 0.114 0.433 14 K N 3.244 123.642 120.400 -0.003 0.000 2.376 14 K HA 0.813 nan 4.320 nan 0.000 0.257 14 K C -1.929 174.662 176.600 -0.014 0.000 0.939 14 K CA -1.237 55.046 56.287 -0.007 0.000 0.809 14 K CB 2.690 35.190 32.500 -0.001 0.000 1.121 14 K HN 0.739 8.882 8.250 0.002 0.109 0.425 15 I N 1.972 122.527 120.570 -0.025 0.000 2.586 15 I HA 0.413 nan 4.170 nan 0.000 0.288 15 I C -0.097 175.991 176.117 -0.049 0.000 1.147 15 I CA -1.194 60.083 61.300 -0.038 0.000 1.047 15 I CB 1.613 39.583 38.000 -0.051 0.000 1.244 15 I HN 0.869 8.954 8.210 -0.026 0.109 0.429 16 G N 7.790 116.561 108.800 -0.049 0.000 2.198 16 G HA2 -0.388 nan 3.960 nan 0.000 0.260 16 G HA3 -0.388 nan 3.960 nan 0.000 0.260 16 G C 0.029 174.907 174.900 -0.037 0.000 1.025 16 G CA 0.743 45.811 45.100 -0.054 0.000 0.769 16 G HN 1.104 9.370 8.290 -0.040 0.000 0.507 17 G N -3.220 105.565 108.800 -0.026 0.000 2.253 17 G HA2 -0.394 nan 3.960 nan 0.000 0.251 17 G HA3 -0.394 nan 3.960 nan 0.000 0.251 17 G C -0.451 174.437 174.900 -0.019 0.000 0.998 17 G CA -0.166 44.923 45.100 -0.019 0.000 0.621 17 G HN 0.322 8.576 8.290 -0.024 0.021 0.524 18 Q N -0.507 119.277 119.800 -0.026 0.000 2.204 18 Q HA 0.166 nan 4.340 nan 0.000 0.254 18 Q C -1.392 174.596 176.000 -0.021 0.000 0.981 18 Q CA -1.463 54.325 55.803 -0.024 0.000 0.897 18 Q CB 2.303 31.023 28.738 -0.031 0.000 1.273 18 Q HN -0.038 8.018 8.270 -0.034 0.194 0.464 19 L N 1.311 122.524 121.223 -0.017 0.000 2.298 19 L HA 0.435 nan 4.340 nan 0.000 0.284 19 L C -0.575 176.287 176.870 -0.014 0.000 1.013 19 L CA -0.208 54.625 54.840 -0.012 0.000 0.824 19 L CB 0.788 42.842 42.059 -0.008 0.000 1.221 19 L HN 0.112 8.332 8.230 -0.017 0.000 0.418 20 K N 4.124 124.515 120.400 -0.015 0.000 2.400 20 K HA 0.395 nan 4.320 nan 0.000 0.246 20 K C -2.126 174.467 176.600 -0.012 0.000 0.995 20 K CA -2.375 53.903 56.287 -0.016 0.000 0.840 20 K CB 4.239 36.726 32.500 -0.022 0.000 1.293 20 K HN 0.797 8.930 8.250 -0.013 0.109 0.445 21 E N -0.101 120.091 120.200 -0.012 0.000 2.222 21 E HA 0.794 nan 4.350 nan 0.000 0.272 21 E C -1.326 175.266 176.600 -0.013 0.000 0.982 21 E CA -0.900 55.494 56.400 -0.010 0.000 0.842 21 E CB 2.805 32.501 29.700 -0.007 0.000 1.144 21 E HN 0.301 8.653 8.360 -0.013 0.000 0.397 22 A N -0.175 122.637 122.820 -0.013 0.000 2.594 22 A HA 0.535 nan 4.320 nan 0.000 0.295 22 A C -2.728 174.846 177.584 -0.017 0.000 1.071 22 A CA -0.819 51.208 52.037 -0.017 0.000 0.685 22 A CB 3.695 22.683 19.000 -0.019 0.000 1.285 22 A HN 0.822 8.867 8.150 -0.011 0.099 0.405 23 L N 0.644 121.855 121.223 -0.019 0.000 2.276 23 L HA 0.708 nan 4.340 nan 0.000 0.286 23 L C -1.534 175.322 176.870 -0.023 0.000 1.061 23 L CA -1.509 53.320 54.840 -0.020 0.000 0.807 23 L CB 2.097 44.143 42.059 -0.022 0.000 1.177 23 L HN 0.577 8.672 8.230 -0.020 0.122 0.429 24 L N 6.454 127.663 121.223 -0.023 0.000 2.313 24 L HA 0.252 nan 4.340 nan 0.000 0.282 24 L C -0.818 176.036 176.870 -0.027 0.000 1.092 24 L CA 0.266 55.090 54.840 -0.027 0.000 0.831 24 L CB -0.139 41.903 42.059 -0.027 0.000 1.159 24 L HN 0.610 8.828 8.230 -0.020 0.000 0.442 25 D N 4.615 124.998 120.400 -0.028 0.000 2.421 25 D HA 0.284 nan 4.640 nan 0.000 0.254 25 D C 0.621 176.905 176.300 -0.027 0.000 1.238 25 D CA -0.408 53.575 54.000 -0.029 0.000 0.919 25 D CB 2.656 43.438 40.800 -0.030 0.000 1.152 25 D HN 0.507 8.861 8.370 -0.027 0.000 0.552 26 T N 0.584 115.122 114.554 -0.027 0.000 2.915 26 T HA -0.066 nan 4.350 nan 0.000 0.269 26 T C 0.904 175.590 174.700 -0.024 0.000 1.071 26 T CA 1.998 64.085 62.100 -0.021 0.000 1.132 26 T CB -0.169 68.688 68.868 -0.018 0.000 0.878 26 T HN 0.542 8.764 8.240 -0.030 0.000 0.479 27 G N 0.817 109.598 108.800 -0.032 0.000 2.985 27 G HA2 0.026 nan 3.960 nan 0.000 0.209 27 G HA3 0.026 nan 3.960 nan 0.000 0.209 27 G C -1.623 173.256 174.900 -0.034 0.000 1.165 27 G CA -0.436 44.643 45.100 -0.034 0.000 0.776 27 G HN -0.443 7.928 8.290 -0.036 -0.102 0.541 28 A N 0.173 122.974 122.820 -0.031 0.000 2.288 28 A HA 0.330 nan 4.320 nan 0.000 0.320 28 A C -0.767 176.802 177.584 -0.024 0.000 1.217 28 A CA -1.348 50.669 52.037 -0.033 0.000 0.840 28 A CB 1.417 20.397 19.000 -0.033 0.000 1.179 28 A HN -0.636 7.422 8.150 -0.028 0.075 0.504 29 D N 3.555 123.941 120.400 -0.024 0.000 2.224 29 D HA -0.197 nan 4.640 nan 0.000 0.205 29 D C -0.103 176.192 176.300 -0.008 0.000 0.965 29 D CA 2.378 56.370 54.000 -0.014 0.000 0.852 29 D CB 0.312 41.105 40.800 -0.012 0.000 0.947 29 D HN 0.595 8.947 8.370 -0.031 0.000 0.494 30 D N -3.857 116.537 120.400 -0.011 0.000 2.533 30 D HA 0.251 nan 4.640 nan 0.000 0.247 30 D C -0.852 175.444 176.300 -0.006 0.000 1.056 30 D CA -1.026 52.972 54.000 -0.002 0.000 1.054 30 D CB 3.104 43.905 40.800 0.003 0.000 1.400 30 D HN -0.551 7.780 8.370 -0.019 0.028 0.533 31 T N 1.390 115.944 114.554 0.001 0.000 2.799 31 T HA 0.245 nan 4.350 nan 0.000 0.286 31 T C -1.763 172.939 174.700 0.002 0.000 0.973 31 T CA 0.050 62.148 62.100 -0.002 0.000 1.035 31 T CB 1.125 69.994 68.868 0.001 0.000 0.932 31 T HN 0.417 8.701 8.240 0.010 -0.039 0.469 32 V N 7.127 127.036 119.914 -0.008 0.000 2.623 32 V HA 0.887 nan 4.120 nan 0.000 0.304 32 V C -2.408 173.676 176.094 -0.016 0.000 1.054 32 V CA -1.414 60.882 62.300 -0.008 0.000 0.882 32 V CB 2.838 34.652 31.823 -0.015 0.000 1.002 32 V HN 0.208 8.390 8.190 -0.014 0.000 0.424 33 L N 6.709 127.921 121.223 -0.018 0.000 2.322 33 L HA 0.720 nan 4.340 nan 0.000 0.269 33 L C -0.401 176.449 176.870 -0.033 0.000 1.012 33 L CA -1.837 52.986 54.840 -0.029 0.000 0.815 33 L CB 2.560 44.594 42.059 -0.040 0.000 1.295 33 L HN 1.034 9.154 8.230 -0.010 0.104 0.438 34 E N 1.029 121.208 120.200 -0.035 0.000 2.435 34 E HA -0.213 nan 4.350 nan 0.000 0.256 34 E C -0.872 175.700 176.600 -0.046 0.000 1.245 34 E CA 0.311 56.689 56.400 -0.037 0.000 0.989 34 E CB 0.510 30.190 29.700 -0.033 0.000 0.983 34 E HN -0.116 8.559 8.360 -0.034 -0.336 0.480 35 E N -0.550 119.623 120.200 -0.047 0.000 2.414 35 E HA -0.172 nan 4.350 nan 0.000 0.263 35 E C -1.115 175.451 176.600 -0.057 0.000 1.000 35 E CA 1.651 58.018 56.400 -0.056 0.000 0.914 35 E CB 0.239 29.909 29.700 -0.050 0.000 0.948 35 E HN 0.188 8.524 8.360 -0.040 0.000 0.444 36 M N -1.528 118.029 119.600 -0.073 0.000 2.949 36 M HA 0.256 nan 4.480 nan 0.000 0.270 36 M C -1.559 174.690 176.300 -0.085 0.000 1.221 36 M CA -1.340 53.916 55.300 -0.073 0.000 0.818 36 M CB 3.916 36.466 32.600 -0.083 0.000 1.635 36 M HN -0.397 7.842 8.290 -0.085 0.000 0.492 37 S N 0.053 115.710 115.700 -0.071 0.000 2.452 37 S HA 0.238 nan 4.470 nan 0.000 0.284 37 S C -0.792 173.741 174.600 -0.112 0.000 1.171 37 S CA -0.225 57.938 58.200 -0.062 0.000 1.064 37 S CB 0.272 63.457 63.200 -0.025 0.000 0.967 37 S HN 0.121 8.395 8.310 -0.060 0.000 0.484 38 L N 4.101 125.221 121.223 -0.171 0.000 2.342 38 L HA 0.515 nan 4.340 nan 0.000 0.271 38 L C -1.638 175.199 176.870 -0.055 0.000 1.008 38 L CA -3.108 51.578 54.840 -0.256 0.000 0.818 38 L CB 1.519 43.125 42.059 -0.755 0.000 1.296 38 L HN 0.231 8.388 8.230 -0.122 0.000 0.427 39 P HA 0.256 nan 4.420 nan 0.000 0.281 39 P C -0.631 176.784 177.300 0.191 0.000 1.249 39 P CA -0.451 62.706 63.100 0.095 0.000 0.810 39 P CB 0.674 32.405 31.700 0.052 0.000 1.008 40 G N 1.259 110.196 108.800 0.228 0.000 2.358 40 G HA2 -0.146 nan 3.960 nan 0.000 0.198 40 G HA3 -0.146 nan 3.960 nan 0.000 0.198 40 G C -1.796 173.263 174.900 0.265 0.000 1.220 40 G CA -0.619 44.614 45.100 0.222 0.000 1.187 40 G HN -0.038 8.375 8.290 0.206 0.000 0.544 41 R N 0.783 121.417 120.500 0.223 0.000 2.778 41 R HA 0.466 nan 4.340 nan 0.000 0.277 41 R C -1.748 174.564 176.300 0.020 0.000 0.977 41 R CA -1.176 54.950 56.100 0.043 0.000 0.950 41 R CB 1.824 32.097 30.300 -0.044 0.000 1.165 41 R HN 0.180 8.600 8.270 0.251 0.000 0.474 42 W N -2.351 118.784 121.300 -0.275 0.000 2.961 42 W HA 0.498 nan 4.660 nan 0.000 0.368 42 W C -2.201 174.154 176.519 -0.273 0.000 1.213 42 W CA -1.120 55.923 57.345 -0.502 0.000 1.173 42 W CB 1.887 30.665 29.460 -1.138 0.000 1.487 42 W HN 0.010 7.790 8.180 -0.666 0.000 0.585 43 K N -3.553 116.953 120.400 0.176 0.000 2.536 43 K HA 0.567 nan 4.320 nan 0.000 0.269 43 K C -2.777 174.052 176.600 0.381 0.000 0.965 43 K CA -2.932 53.415 56.287 0.100 0.000 0.860 43 K CB 1.267 33.743 32.500 -0.040 0.000 1.423 43 K HN -0.057 8.329 8.250 0.227 0.000 0.438 44 P HA 0.431 nan 4.420 nan 0.000 0.284 44 P C -1.498 175.883 177.300 0.134 0.000 1.253 44 P CA -0.600 62.662 63.100 0.270 0.000 0.800 44 P CB 0.739 32.599 31.700 0.267 0.000 0.961 45 K N 2.491 122.952 120.400 0.102 0.000 2.439 45 K HA 0.375 nan 4.320 nan 0.000 0.260 45 K C -2.070 174.578 176.600 0.080 0.000 1.032 45 K CA -1.438 54.896 56.287 0.079 0.000 0.882 45 K CB 4.043 36.583 32.500 0.068 0.000 1.420 45 K HN 0.795 9.100 8.250 0.092 0.000 0.455 46 M N 1.201 120.859 119.600 0.097 0.000 2.457 46 M HA 0.757 nan 4.480 nan 0.000 0.300 46 M C -1.191 175.197 176.300 0.148 0.000 1.141 46 M CA -0.970 54.412 55.300 0.137 0.000 0.901 46 M CB 3.362 36.072 32.600 0.184 0.000 1.687 46 M HN -0.037 8.311 8.290 0.096 0.000 0.449 47 I N -3.939 116.694 120.570 0.104 0.000 2.934 47 I HA 0.610 nan 4.170 nan 0.000 0.306 47 I C -2.331 173.634 176.117 -0.254 0.000 1.110 47 I CA -2.628 58.665 61.300 -0.012 0.000 1.019 47 I CB 3.890 41.862 38.000 -0.048 0.000 1.227 47 I HN 0.866 9.138 8.210 0.103 0.000 0.434 48 G N 0.422 108.899 108.800 -0.537 0.000 2.552 48 G HA2 0.724 nan 3.960 nan 0.000 0.318 48 G HA3 0.724 nan 3.960 nan 0.000 0.318 48 G C -0.941 173.658 174.900 -0.501 0.000 1.240 48 G CA -1.214 43.245 45.100 -1.069 0.000 1.002 48 G HN 0.272 8.376 8.290 -0.309 0.000 0.493 49 G N -2.228 106.300 108.800 -0.453 0.000 2.428 49 G HA2 0.138 nan 3.960 nan 0.000 0.304 49 G HA3 0.138 nan 3.960 nan 0.000 0.304 49 G C -1.229 173.562 174.900 -0.181 0.000 1.303 49 G CA -0.416 44.543 45.100 -0.235 0.000 0.825 49 G HN -0.586 7.350 8.290 -0.590 0.000 0.484 50 I N 1.144 121.647 120.570 -0.111 0.000 2.533 50 I HA -0.193 nan 4.170 nan 0.000 0.284 50 I C 0.576 176.661 176.117 -0.054 0.000 1.109 50 I CA 1.725 62.982 61.300 -0.071 0.000 1.412 50 I CB -0.124 37.844 38.000 -0.052 0.000 1.396 50 I HN 0.320 8.470 8.210 -0.100 0.000 0.543 51 G N 6.830 115.613 108.800 -0.028 0.000 2.179 51 G HA2 -0.335 nan 3.960 nan 0.000 0.257 51 G HA3 -0.335 nan 3.960 nan 0.000 0.257 51 G C -1.103 173.806 174.900 0.014 0.000 1.010 51 G CA -0.350 44.750 45.100 0.000 0.000 0.736 51 G HN 0.668 8.944 8.290 -0.023 0.000 0.513 52 G N -2.309 106.484 108.800 -0.012 0.000 2.350 52 G HA2 -0.070 nan 3.960 nan 0.000 0.282 52 G HA3 -0.070 nan 3.960 nan 0.000 0.282 52 G C -3.243 171.627 174.900 -0.050 0.000 1.314 52 G CA -0.371 44.783 45.100 0.091 0.000 0.915 52 G HN -0.654 7.545 8.290 -0.084 0.041 0.499 53 F N -0.621 119.327 119.950 -0.003 0.000 2.507 53 F HA 0.598 nan 4.527 nan 0.000 0.328 53 F C 0.038 175.837 175.800 -0.003 0.000 1.136 53 F CA -1.739 56.260 58.000 -0.002 0.000 0.930 53 F CB 2.492 41.492 39.000 0.000 0.000 1.166 53 F HN -0.195 8.301 8.300 0.327 0.000 0.436 54 I N -0.388 120.233 120.570 0.086 0.000 2.676 54 I HA 0.599 nan 4.170 nan 0.000 0.309 54 I C -1.979 174.187 176.117 0.082 0.000 0.990 54 I CA -1.759 59.583 61.300 0.069 0.000 1.168 54 I CB 2.926 40.935 38.000 0.015 0.000 1.343 54 I HN 0.703 8.915 8.210 0.003 0.000 0.482 55 K N 3.058 123.493 120.400 0.059 0.000 2.159 55 K HA 0.603 nan 4.320 nan 0.000 0.266 55 K C -2.229 174.378 176.600 0.012 0.000 0.975 55 K CA -1.110 55.208 56.287 0.051 0.000 0.865 55 K CB 1.969 34.498 32.500 0.048 0.000 1.087 55 K HN -0.099 8.177 8.250 0.043 0.000 0.446 56 V N 5.537 125.456 119.914 0.009 0.000 3.130 56 V HA 0.690 nan 4.120 nan 0.000 0.310 56 V C -2.473 173.587 176.094 -0.057 0.000 1.158 56 V CA -2.505 59.778 62.300 -0.028 0.000 1.029 56 V CB 5.215 37.037 31.823 -0.001 0.000 1.057 56 V HN 0.962 9.065 8.190 0.035 0.108 0.436 57 R N 1.817 122.231 120.500 -0.144 0.000 2.562 57 R HA 0.787 nan 4.340 nan 0.000 0.298 57 R C -2.239 174.001 176.300 -0.100 0.000 0.961 57 R CA -2.349 53.625 56.100 -0.210 0.000 0.881 57 R CB 2.704 32.478 30.300 -0.877 0.000 1.159 57 R HN 0.898 8.981 8.270 -0.134 0.107 0.450 58 Q N 3.930 123.720 119.800 -0.016 0.000 2.314 58 Q HA 0.511 nan 4.340 nan 0.000 0.259 58 Q C -1.656 174.316 176.000 -0.047 0.000 0.951 58 Q CA -1.116 54.706 55.803 0.033 0.000 0.909 58 Q CB 2.606 31.382 28.738 0.063 0.000 1.236 58 Q HN 0.838 9.055 8.270 0.102 0.114 0.444 59 Y N 6.976 127.345 120.300 0.116 0.000 2.377 59 Y HA 0.288 nan 4.550 nan 0.000 0.339 59 Y C -1.336 174.611 175.900 0.078 0.000 1.011 59 Y CA -1.049 57.125 58.100 0.124 0.000 1.093 59 Y CB 2.169 40.685 38.460 0.095 0.000 1.201 59 Y HN 0.986 9.488 8.280 0.370 0.000 0.455 60 D N 1.474 121.999 120.400 0.209 0.000 2.326 60 D HA 0.197 nan 4.640 nan 0.000 0.251 60 D C -0.376 176.000 176.300 0.126 0.000 1.023 60 D CA -0.827 53.253 54.000 0.133 0.000 0.966 60 D CB 1.418 42.270 40.800 0.086 0.000 1.156 60 D HN 0.301 8.796 8.370 0.209 0.000 0.494 61 Q N -4.480 115.372 119.800 0.087 0.000 2.481 61 Q HA -0.426 nan 4.340 nan 0.000 0.272 61 Q C -0.486 175.554 176.000 0.065 0.000 1.157 61 Q CA 1.133 56.978 55.803 0.069 0.000 0.935 61 Q CB -1.406 27.368 28.738 0.061 0.000 1.338 61 Q HN 0.493 8.808 8.270 0.075 0.000 0.494 62 I N -0.025 120.584 120.570 0.066 0.000 2.395 62 I HA -0.026 nan 4.170 nan 0.000 0.289 62 I C -0.814 175.315 176.117 0.020 0.000 1.023 62 I CA -1.501 59.819 61.300 0.034 0.000 1.350 62 I CB 1.037 39.043 38.000 0.010 0.000 1.409 62 I HN 0.057 8.218 8.210 0.076 0.096 0.507 63 L N 8.672 129.902 121.223 0.012 0.000 2.410 63 L HA 0.376 nan 4.340 nan 0.000 0.273 63 L C -1.861 175.011 176.870 0.003 0.000 1.152 63 L CA 0.405 55.251 54.840 0.011 0.000 0.855 63 L CB 0.700 42.765 42.059 0.010 0.000 1.129 63 L HN 0.355 8.591 8.230 0.009 0.000 0.463 64 I N 6.161 126.736 120.570 0.009 0.000 2.619 64 I HA 0.533 nan 4.170 nan 0.000 0.292 64 I C -2.709 173.418 176.117 0.016 0.000 1.100 64 I CA -1.525 59.777 61.300 0.004 0.000 1.043 64 I CB 4.049 42.048 38.000 -0.002 0.000 1.239 64 I HN 0.979 9.094 8.210 0.016 0.105 0.420 65 E N 7.954 128.164 120.200 0.017 0.000 2.151 65 E HA 0.696 nan 4.350 nan 0.000 0.275 65 E C -1.452 175.167 176.600 0.032 0.000 0.936 65 E CA -1.373 55.048 56.400 0.035 0.000 0.777 65 E CB 2.491 32.208 29.700 0.030 0.000 1.108 65 E HN 0.264 8.628 8.360 0.007 0.000 0.401 66 I N 3.513 124.112 120.570 0.047 0.000 2.468 66 I HA 0.403 nan 4.170 nan 0.000 0.285 66 I C -0.037 176.102 176.117 0.037 0.000 1.039 66 I CA -1.209 60.099 61.300 0.013 0.000 1.074 66 I CB 1.415 39.397 38.000 -0.031 0.000 1.228 66 I HN 0.677 8.937 8.210 0.082 0.000 0.436 67 C N 9.466 128.789 119.300 0.039 0.000 5.885 67 C HA -0.445 nan 4.460 nan 0.000 0.328 67 C C -0.226 174.845 174.990 0.135 0.000 2.433 67 C CA 3.137 62.204 59.018 0.082 0.000 2.197 67 C CB -0.979 26.805 27.740 0.075 0.000 3.236 67 C HN 1.101 9.344 8.230 0.022 0.000 0.260 68 G N -1.305 107.665 108.800 0.284 0.000 3.443 68 G HA2 0.305 nan 3.960 nan 0.000 0.252 68 G HA3 0.305 nan 3.960 nan 0.000 0.252 68 G C -1.883 173.096 174.900 0.132 0.000 1.015 68 G CA -0.075 45.114 45.100 0.148 0.000 0.891 68 G HN 0.157 8.800 8.290 0.588 0.000 0.510 69 H N 1.231 120.302 119.070 0.002 0.000 2.472 69 H HA 0.214 nan 4.556 nan 0.000 0.335 69 H C -0.845 174.485 175.328 0.002 0.000 1.136 69 H CA -1.300 54.749 56.048 0.003 0.000 1.264 69 H CB 2.209 31.974 29.762 0.004 0.000 1.486 69 H HN -0.008 8.413 8.280 0.423 0.113 0.517 70 K N 1.643 122.117 120.400 0.123 0.000 2.130 70 K HA 0.582 nan 4.320 nan 0.000 0.268 70 K C -1.470 175.172 176.600 0.070 0.000 0.983 70 K CA -0.570 55.761 56.287 0.074 0.000 0.893 70 K CB 1.564 34.089 32.500 0.042 0.000 1.066 70 K HN 0.320 8.630 8.250 0.101 0.000 0.450 71 A N 3.678 126.527 122.820 0.048 0.000 2.556 71 A HA 0.660 nan 4.320 nan 0.000 0.294 71 A C -2.507 175.094 177.584 0.028 0.000 1.091 71 A CA -1.158 50.901 52.037 0.037 0.000 0.704 71 A CB 3.932 22.949 19.000 0.028 0.000 1.300 71 A HN 1.058 9.232 8.150 0.041 0.000 0.406 72 I N -0.296 120.290 120.570 0.027 0.000 2.545 72 I HA 0.547 nan 4.170 nan 0.000 0.292 72 I C -0.826 175.309 176.117 0.029 0.000 1.040 72 I CA -1.097 60.219 61.300 0.027 0.000 1.068 72 I CB 3.145 41.162 38.000 0.028 0.000 1.251 72 I HN -0.301 8.149 8.210 0.027 -0.224 0.424 73 G N 4.299 113.120 108.800 0.034 0.000 2.428 73 G HA2 0.033 nan 3.960 nan 0.000 0.304 73 G HA3 0.033 nan 3.960 nan 0.000 0.304 73 G C -2.795 172.138 174.900 0.054 0.000 1.303 73 G CA 0.476 45.599 45.100 0.039 0.000 0.825 73 G HN 0.137 8.448 8.290 0.035 0.000 0.484 74 T N 1.666 116.255 114.554 0.058 0.000 2.851 74 T HA 0.286 nan 4.350 nan 0.000 0.298 74 T C -0.945 173.800 174.700 0.075 0.000 0.977 74 T CA 1.395 63.543 62.100 0.080 0.000 1.126 74 T CB 0.191 69.100 68.868 0.068 0.000 0.916 74 T HN -0.149 8.120 8.240 0.047 0.000 0.529 75 V N 6.402 126.382 119.914 0.110 0.000 2.656 75 V HA 0.648 nan 4.120 nan 0.000 0.307 75 V C -1.761 174.421 176.094 0.148 0.000 1.051 75 V CA -1.002 61.352 62.300 0.089 0.000 0.893 75 V CB 3.627 35.479 31.823 0.049 0.000 0.999 75 V HN 0.746 9.035 8.190 0.163 0.000 0.426 76 L N 5.973 127.251 121.223 0.093 0.000 2.307 76 L HA 0.738 nan 4.340 nan 0.000 0.284 76 L C -1.645 175.264 176.870 0.065 0.000 1.023 76 L CA -1.118 53.775 54.840 0.089 0.000 0.810 76 L CB 1.858 43.941 42.059 0.041 0.000 1.231 76 L HN 0.274 8.537 8.230 0.054 0.000 0.423 77 V N 4.031 123.990 119.914 0.075 0.000 2.459 77 V HA 0.774 nan 4.120 nan 0.000 0.295 77 V C -1.182 174.889 176.094 -0.039 0.000 1.029 77 V CA -1.622 60.686 62.300 0.013 0.000 0.874 77 V CB 1.764 33.610 31.823 0.038 0.000 0.985 77 V HN 0.900 9.038 8.190 0.096 0.109 0.438 78 G N 3.641 112.416 108.800 -0.042 0.000 2.430 78 G HA2 0.423 nan 3.960 nan 0.000 0.300 78 G HA3 0.423 nan 3.960 nan 0.000 0.300 78 G C -3.491 171.387 174.900 -0.038 0.000 1.330 78 G CA 0.602 45.673 45.100 -0.049 0.000 0.813 78 G HN 0.962 9.231 8.290 -0.036 0.000 0.487 79 P HA 0.093 nan 4.420 nan 0.000 0.231 79 P C -1.367 175.919 177.300 -0.023 0.000 1.756 79 P CA -0.562 62.523 63.100 -0.025 0.000 0.990 79 P CB -1.674 30.015 31.700 -0.019 0.000 1.973 80 T N 2.393 116.931 114.554 -0.026 0.000 2.904 80 T HA 0.287 nan 4.350 nan 0.000 0.290 80 T C -0.831 173.855 174.700 -0.024 0.000 1.018 80 T CA -2.913 59.171 62.100 -0.027 0.000 1.075 80 T CB 0.791 69.642 68.868 -0.029 0.000 0.986 80 T HN -0.150 8.012 8.240 -0.028 0.061 0.523 81 P HA 0.004 nan 4.420 nan 0.000 0.223 81 P C -1.921 175.366 177.300 -0.020 0.000 1.151 81 P CA 0.867 63.955 63.100 -0.020 0.000 0.787 81 P CB 0.284 31.972 31.700 -0.020 0.000 0.788 82 V N -3.063 116.837 119.914 -0.023 0.000 3.048 82 V HA 0.121 nan 4.120 nan 0.000 0.303 82 V C -2.354 173.726 176.094 -0.024 0.000 1.214 82 V CA -2.066 60.221 62.300 -0.022 0.000 0.984 82 V CB 3.709 35.520 31.823 -0.021 0.000 1.054 82 V HN -0.583 7.558 8.190 -0.025 0.034 0.430 83 N N 4.862 123.548 118.700 -0.023 0.000 2.483 83 N HA 0.296 nan 4.740 nan 0.000 0.264 83 N C -0.973 174.523 175.510 -0.023 0.000 1.197 83 N CA 1.149 54.185 53.050 -0.024 0.000 0.927 83 N CB 0.315 38.788 38.487 -0.024 0.000 1.065 83 N HN 0.377 8.745 8.380 -0.021 0.000 0.461 84 I N 4.173 124.729 120.570 -0.024 0.000 2.499 84 I HA 0.498 nan 4.170 nan 0.000 0.288 84 I C -1.556 174.548 176.117 -0.022 0.000 1.048 84 I CA -0.695 60.591 61.300 -0.024 0.000 1.062 84 I CB 3.559 41.543 38.000 -0.027 0.000 1.238 84 I HN 0.501 8.697 8.210 -0.023 0.000 0.426 85 I N 7.120 127.676 120.570 -0.023 0.000 2.328 85 I HA 0.484 nan 4.170 nan 0.000 0.287 85 I C -0.922 175.182 176.117 -0.022 0.000 1.012 85 I CA -2.620 58.667 61.300 -0.022 0.000 1.195 85 I CB -0.990 36.994 38.000 -0.027 0.000 1.350 85 I HN 0.977 9.069 8.210 -0.024 0.104 0.464 86 G N 4.869 113.658 108.800 -0.018 0.000 2.753 86 G HA2 0.636 nan 3.960 nan 0.000 0.285 86 G HA3 0.636 nan 3.960 nan 0.000 0.285 86 G C 0.424 175.315 174.900 -0.014 0.000 1.344 86 G CA -1.699 43.390 45.100 -0.018 0.000 1.050 86 G HN 0.472 8.753 8.290 -0.014 0.000 0.532 87 R N 0.438 120.931 120.500 -0.012 0.000 2.127 87 R HA -0.506 nan 4.340 nan 0.000 0.238 87 R C 2.499 178.797 176.300 -0.003 0.000 1.134 87 R CA 4.132 60.227 56.100 -0.008 0.000 0.975 87 R CB -0.169 30.128 30.300 -0.005 0.000 0.865 87 R HN 0.758 8.918 8.270 -0.013 0.103 0.447 88 N N -0.338 118.361 118.700 -0.000 0.000 2.137 88 N HA -0.297 nan 4.740 nan 0.000 0.190 88 N C 1.261 176.773 175.510 0.004 0.000 1.017 88 N CA 2.836 55.889 53.050 0.005 0.000 0.859 88 N CB -0.880 37.614 38.487 0.011 0.000 1.002 88 N HN -0.458 7.922 8.380 -0.001 0.000 0.428 89 L N -2.307 118.915 121.223 -0.002 0.000 2.357 89 L HA 0.046 nan 4.340 nan 0.000 0.211 89 L C 1.577 178.437 176.870 -0.017 0.000 1.075 89 L CA 1.381 56.218 54.840 -0.006 0.000 0.830 89 L CB 0.421 42.475 42.059 -0.009 0.000 0.996 89 L HN -0.575 7.642 8.230 -0.004 0.010 0.467 90 L N -1.206 120.005 121.223 -0.021 0.000 2.187 90 L HA -0.475 nan 4.340 nan 0.000 0.213 90 L C 1.974 178.832 176.870 -0.021 0.000 1.100 90 L CA 3.540 58.363 54.840 -0.029 0.000 0.765 90 L CB -0.699 41.345 42.059 -0.025 0.000 0.904 90 L HN 0.069 8.289 8.230 -0.017 0.000 0.437 91 T N -4.095 110.454 114.554 -0.009 0.000 2.915 91 T HA -0.279 nan 4.350 nan 0.000 0.269 91 T C 2.943 177.645 174.700 0.003 0.000 1.071 91 T CA 3.199 65.298 62.100 -0.001 0.000 1.132 91 T CB -0.684 68.186 68.868 0.004 0.000 0.878 91 T HN 0.084 8.305 8.240 -0.007 0.015 0.479 92 Q N 1.181 120.982 119.800 0.002 0.000 2.389 92 Q HA -0.077 nan 4.340 nan 0.000 0.204 92 Q C 1.320 177.331 176.000 0.018 0.000 0.944 92 Q CA 2.076 57.887 55.803 0.013 0.000 0.908 92 Q CB 0.339 29.087 28.738 0.016 0.000 1.002 92 Q HN -0.087 8.031 8.270 -0.003 0.150 0.493 93 I N -9.300 111.260 120.570 -0.017 0.000 3.883 93 I HA 0.162 nan 4.170 nan 0.000 0.326 93 I C 0.017 176.119 176.117 -0.024 0.000 1.283 93 I CA -0.515 60.755 61.300 -0.049 0.000 1.161 93 I CB 0.188 38.057 38.000 -0.220 0.000 1.012 93 I HN -0.739 7.313 8.210 -0.028 0.141 0.421 94 G N -0.767 108.031 108.800 -0.003 0.000 2.136 94 G HA2 -0.394 nan 3.960 nan 0.000 0.242 94 G HA3 -0.394 nan 3.960 nan 0.000 0.242 94 G C -0.663 174.233 174.900 -0.006 0.000 0.989 94 G CA -0.035 45.070 45.100 0.008 0.000 0.682 94 G HN -0.666 7.445 8.290 -0.003 0.177 0.522 95 A N -0.122 122.683 122.820 -0.025 0.000 2.477 95 A HA 0.110 nan 4.320 nan 0.000 0.246 95 A C -0.957 176.626 177.584 -0.002 0.000 1.078 95 A CA 1.048 53.073 52.037 -0.020 0.000 0.770 95 A CB 0.529 19.509 19.000 -0.033 0.000 1.011 95 A HN -0.440 7.690 8.150 -0.032 0.000 0.494 96 T N -0.295 114.263 114.554 0.007 0.000 2.861 96 T HA 0.166 nan 4.350 nan 0.000 0.287 96 T C -0.916 173.804 174.700 0.033 0.000 1.003 96 T CA -0.791 61.320 62.100 0.019 0.000 0.977 96 T CB 1.449 70.327 68.868 0.016 0.000 0.996 96 T HN -0.208 8.036 8.240 0.006 0.000 0.448 97 L N 2.632 123.887 121.223 0.053 0.000 2.292 97 L HA 0.204 nan 4.340 nan 0.000 0.284 97 L C -0.522 176.429 176.870 0.134 0.000 1.065 97 L CA -0.375 54.519 54.840 0.090 0.000 0.806 97 L CB 0.713 42.840 42.059 0.113 0.000 1.175 97 L HN 0.269 8.530 8.230 0.051 0.000 0.431 98 N N 4.127 122.916 118.700 0.148 0.000 2.617 98 N HA 0.198 nan 4.740 nan 0.000 0.263 98 N C -1.380 174.264 175.510 0.224 0.000 1.074 98 N CA 0.203 53.331 53.050 0.130 0.000 0.841 98 N CB 1.095 39.617 38.487 0.058 0.000 1.221 98 N HN 0.237 8.691 8.380 0.123 0.000 0.529 99 F N 0.000 119.945 119.950 -0.009 0.000 2.286 99 F HA 0.000 nan 4.527 nan 0.000 0.279 99 F CA 0.000 57.996 58.000 -0.007 0.000 1.383 99 F CB 0.000 38.991 39.000 -0.015 0.000 1.145 99 F HN 0.000 8.530 8.300 0.383 0.000 0.574