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 2pqz_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 0.000 177.309 177.300 0.015 0.000 1.155 1 P CA 0.000 63.117 63.100 0.028 0.000 0.800 1 P CB 0.000 31.715 31.700 0.025 0.000 0.726 2 Q N 1.011 120.826 119.800 0.024 0.000 2.333 2 Q HA 0.635 4.975 4.340 0.001 0.000 0.265 2 Q C -1.072 174.947 176.000 0.032 0.000 0.989 2 Q CA -0.616 55.202 55.803 0.025 0.000 0.842 2 Q CB 0.916 29.674 28.738 0.033 0.000 1.262 2 Q HN 0.390 nan 8.270 nan 0.000 0.451 3 I N 4.182 124.766 120.570 0.024 0.000 2.382 3 I HA 0.252 4.423 4.170 0.001 0.000 0.286 3 I C 0.551 176.685 176.117 0.027 0.000 1.002 3 I CA -0.719 60.598 61.300 0.028 0.000 1.135 3 I CB 1.709 39.715 38.000 0.011 0.000 1.288 3 I HN 0.668 nan 8.210 nan 0.000 0.448 4 T N 3.562 118.152 114.554 0.061 0.000 2.788 4 T HA 0.473 4.823 4.350 0.001 0.000 0.280 4 T C 0.445 175.131 174.700 -0.024 0.000 0.984 4 T CA -0.530 61.595 62.100 0.043 0.000 0.972 4 T CB 1.394 70.396 68.868 0.223 0.000 1.039 4 T HN 0.497 nan 8.240 nan 0.000 0.530 5 L N -0.344 120.748 121.223 -0.218 0.000 3.168 5 L HA 0.329 4.669 4.340 0.001 0.000 0.277 5 L C 0.987 177.704 176.870 -0.256 0.000 1.245 5 L CA -0.571 54.136 54.840 -0.222 0.000 1.035 5 L CB -0.130 41.770 42.059 -0.266 0.000 1.399 5 L HN 0.765 nan 8.230 nan 0.000 0.580 6 W N 1.170 122.464 121.300 -0.010 0.000 2.392 6 W HA -0.086 4.572 4.660 -0.003 0.000 0.279 6 W C 1.464 177.977 176.519 -0.010 0.000 1.225 6 W CA 0.324 57.663 57.345 -0.010 0.000 1.233 6 W CB 0.037 29.492 29.460 -0.007 0.000 1.122 6 W HN 0.274 nan 8.180 nan 0.000 0.561 7 Q N -0.084 119.823 119.800 0.178 0.000 2.445 7 Q HA 0.485 4.826 4.340 0.001 0.000 0.281 7 Q C -0.309 175.715 176.000 0.040 0.000 1.101 7 Q CA -1.170 54.690 55.803 0.095 0.000 0.833 7 Q CB 0.925 29.715 28.738 0.088 0.000 1.416 7 Q HN -0.048 nan 8.270 nan 0.000 0.451 8 R N 1.432 121.946 120.500 0.023 0.000 2.538 8 R HA 0.086 4.427 4.340 0.001 0.000 0.282 8 R C -1.878 174.425 176.300 0.006 0.000 1.009 8 R CA -0.925 55.177 56.100 0.004 0.000 1.063 8 R CB -0.096 30.205 30.300 0.002 0.000 0.945 8 R HN 0.438 nan 8.270 nan 0.000 0.414 9 P HA 0.064 nan 4.420 nan 0.000 0.237 9 P C -0.656 176.643 177.300 -0.002 0.000 1.788 9 P CA 0.167 63.265 63.100 -0.002 0.000 1.061 9 P CB 0.056 31.748 31.700 -0.014 0.000 1.967 10 L N 2.711 123.936 121.223 0.003 0.000 2.305 10 L HA 0.443 4.783 4.340 0.001 0.000 0.281 10 L C 0.941 177.814 176.870 0.005 0.000 1.085 10 L CA -0.681 54.160 54.840 0.002 0.000 0.813 10 L CB 1.304 43.366 42.059 0.004 0.000 1.157 10 L HN 0.108 nan 8.230 nan 0.000 0.436 11 V N -0.670 119.246 119.914 0.003 0.000 3.102 11 V HA 0.611 4.732 4.120 0.001 0.000 0.312 11 V C -0.124 175.974 176.094 0.007 0.000 1.135 11 V CA -0.672 61.633 62.300 0.007 0.000 1.022 11 V CB 1.942 33.769 31.823 0.007 0.000 1.056 11 V HN 0.625 nan 8.190 nan 0.000 0.436 12 T N 3.934 118.494 114.554 0.012 0.000 2.817 12 T HA 0.683 5.034 4.350 0.001 0.000 0.293 12 T C 0.019 174.727 174.700 0.013 0.000 0.964 12 T CA 0.084 62.190 62.100 0.010 0.000 1.085 12 T CB 0.559 69.433 68.868 0.011 0.000 0.921 12 T HN 0.923 nan 8.240 nan 0.000 0.502 13 I N -0.205 120.369 120.570 0.007 0.000 2.910 13 I HA 0.800 4.970 4.170 0.001 0.000 0.310 13 I C -0.578 175.541 176.117 0.004 0.000 1.043 13 I CA -1.304 60.001 61.300 0.008 0.000 1.053 13 I CB 2.095 40.097 38.000 0.003 0.000 1.242 13 I HN 0.373 nan 8.210 nan 0.000 0.452 14 K N 4.183 124.586 120.400 0.004 0.000 2.426 14 K HA 0.712 5.032 4.320 0.001 0.000 0.254 14 K C -1.901 174.695 176.600 -0.007 0.000 0.936 14 K CA -0.677 55.609 56.287 -0.002 0.000 0.801 14 K CB 2.288 34.788 32.500 0.001 0.000 1.139 14 K HN 0.837 nan 8.250 nan 0.000 0.424 15 I N 2.709 123.270 120.570 -0.015 0.000 2.644 15 I HA 0.347 4.518 4.170 0.001 0.000 0.291 15 I C 0.234 176.332 176.117 -0.032 0.000 1.180 15 I CA 0.026 61.312 61.300 -0.024 0.000 1.040 15 I CB 1.889 39.869 38.000 -0.032 0.000 1.255 15 I HN 0.892 nan 8.210 nan 0.000 0.422 16 G N 4.625 113.405 108.800 -0.032 0.000 2.283 16 G HA2 -0.142 3.818 3.960 0.001 0.000 0.280 16 G HA3 -0.142 3.818 3.960 0.001 0.000 0.280 16 G C 1.046 175.932 174.900 -0.024 0.000 1.029 16 G CA 0.594 45.674 45.100 -0.033 0.000 0.840 16 G HN 2.085 nan 8.290 nan 0.000 0.505 17 G N -2.415 106.375 108.800 -0.017 0.000 2.184 17 G HA2 -0.236 3.724 3.960 0.001 0.000 0.264 17 G HA3 -0.236 3.724 3.960 0.001 0.000 0.264 17 G C 0.259 175.151 174.900 -0.013 0.000 0.975 17 G CA 1.213 46.305 45.100 -0.013 0.000 0.642 17 G HN 1.134 nan 8.290 nan 0.000 0.536 18 Q N -0.294 119.496 119.800 -0.016 0.000 2.309 18 Q HA 0.673 5.014 4.340 0.001 0.000 0.264 18 Q C 0.499 176.492 176.000 -0.013 0.000 1.008 18 Q CA -0.594 55.200 55.803 -0.015 0.000 0.853 18 Q CB 1.732 30.458 28.738 -0.020 0.000 1.314 18 Q HN 0.411 nan 8.270 nan 0.000 0.448 19 L N 1.829 123.046 121.223 -0.010 0.000 2.350 19 L HA 0.482 4.822 4.340 0.001 0.000 0.275 19 L C 0.268 177.133 176.870 -0.009 0.000 1.099 19 L CA -0.153 54.683 54.840 -0.007 0.000 0.808 19 L CB 0.620 42.677 42.059 -0.004 0.000 1.149 19 L HN 0.342 nan 8.230 nan 0.000 0.442 20 K N 1.746 122.141 120.400 -0.008 0.000 2.512 20 K HA 0.370 4.691 4.320 0.001 0.000 0.263 20 K C -1.274 175.323 176.600 -0.006 0.000 0.966 20 K CA -0.878 55.403 56.287 -0.010 0.000 0.851 20 K CB 2.763 35.253 32.500 -0.015 0.000 1.395 20 K HN 0.471 nan 8.250 nan 0.000 0.440 21 E N 1.117 121.313 120.200 -0.007 0.000 2.197 21 E HA 0.571 4.922 4.350 0.001 0.000 0.281 21 E C -1.496 175.100 176.600 -0.007 0.000 0.995 21 E CA -0.554 55.843 56.400 -0.004 0.000 0.808 21 E CB 1.300 30.998 29.700 -0.004 0.000 1.093 21 E HN 0.622 nan 8.360 nan 0.000 0.394 22 A N 3.899 126.716 122.820 -0.005 0.000 2.556 22 A HA 0.522 4.843 4.320 0.001 0.000 0.294 22 A C -1.763 175.816 177.584 -0.008 0.000 1.091 22 A CA -0.801 51.231 52.037 -0.008 0.000 0.704 22 A CB 1.386 20.381 19.000 -0.008 0.000 1.300 22 A HN 0.569 nan 8.150 nan 0.000 0.406 23 L N 1.321 122.538 121.223 -0.011 0.000 2.275 23 L HA 0.535 4.875 4.340 0.001 0.000 0.288 23 L C -0.698 176.162 176.870 -0.015 0.000 1.046 23 L CA -0.266 54.567 54.840 -0.013 0.000 0.805 23 L CB 0.689 42.739 42.059 -0.015 0.000 1.193 23 L HN 0.576 nan 8.230 nan 0.000 0.426 24 L N 5.019 126.232 121.223 -0.017 0.000 2.369 24 L HA 0.280 4.620 4.340 0.001 0.000 0.279 24 L C -0.398 176.459 176.870 -0.023 0.000 1.108 24 L CA -0.011 54.817 54.840 -0.020 0.000 0.852 24 L CB 0.341 42.386 42.059 -0.023 0.000 1.169 24 L HN 0.584 nan 8.230 nan 0.000 0.452 25 D N 2.075 122.462 120.400 -0.022 0.000 2.420 25 D HA 0.106 4.746 4.640 0.001 0.000 0.255 25 D C 1.095 177.382 176.300 -0.022 0.000 1.185 25 D CA -0.375 53.610 54.000 -0.024 0.000 0.904 25 D CB 1.466 42.251 40.800 -0.024 0.000 1.102 25 D HN 0.583 nan 8.370 nan 0.000 0.534 26 T N -0.362 114.178 114.554 -0.023 0.000 3.072 26 T HA 0.045 4.396 4.350 0.001 0.000 0.266 26 T C 1.751 176.441 174.700 -0.017 0.000 1.127 26 T CA 0.684 62.774 62.100 -0.017 0.000 1.107 26 T CB 0.128 68.988 68.868 -0.014 0.000 0.910 26 T HN 0.286 nan 8.240 nan 0.000 0.513 27 G N 0.928 109.714 108.800 -0.024 0.000 2.712 27 G HA2 0.426 4.387 3.960 0.001 0.000 0.212 27 G HA3 0.426 4.387 3.960 0.001 0.000 0.212 27 G C 0.576 175.460 174.900 -0.026 0.000 1.142 27 G CA 0.072 45.156 45.100 -0.026 0.000 0.789 27 G HN 0.809 nan 8.290 nan 0.000 0.535 28 A N 0.680 123.485 122.820 -0.024 0.000 2.276 28 A HA 0.490 4.811 4.320 0.001 0.000 0.300 28 A C 0.786 178.362 177.584 -0.013 0.000 1.235 28 A CA -0.424 51.599 52.037 -0.023 0.000 0.867 28 A CB 0.629 19.615 19.000 -0.023 0.000 1.137 28 A HN 0.072 nan 8.150 nan 0.000 0.527 29 D N 1.048 121.443 120.400 -0.010 0.000 2.178 29 D HA -0.056 4.585 4.640 0.001 0.000 0.201 29 D C -0.030 176.274 176.300 0.006 0.000 0.980 29 D CA 1.551 55.552 54.000 0.001 0.000 0.842 29 D CB 0.246 41.051 40.800 0.009 0.000 0.948 29 D HN 0.625 nan 8.370 nan 0.000 0.472 30 D N -0.552 119.850 120.400 0.004 0.000 2.490 30 D HA 0.214 4.855 4.640 0.001 0.000 0.232 30 D C -0.401 175.902 176.300 0.006 0.000 1.053 30 D CA -0.355 53.652 54.000 0.012 0.000 0.914 30 D CB 1.792 42.604 40.800 0.019 0.000 1.431 30 D HN -0.269 nan 8.370 nan 0.000 0.483 31 T N 0.724 115.286 114.554 0.013 0.000 2.794 31 T HA 0.387 4.738 4.350 0.001 0.000 0.296 31 T C -0.013 174.694 174.700 0.012 0.000 0.949 31 T CA -0.331 61.774 62.100 0.009 0.000 1.101 31 T CB 0.645 69.521 68.868 0.013 0.000 0.905 31 T HN 0.049 nan 8.240 nan 0.000 0.516 32 V N 5.654 125.569 119.914 0.002 0.000 2.525 32 V HA 0.479 4.600 4.120 0.001 0.000 0.299 32 V C -0.305 175.783 176.094 -0.010 0.000 1.034 32 V CA -0.876 61.424 62.300 -0.001 0.000 0.863 32 V CB 1.497 33.315 31.823 -0.008 0.000 0.999 32 V HN 0.725 nan 8.190 nan 0.000 0.423 33 L N 2.870 124.085 121.223 -0.013 0.000 2.330 33 L HA 0.604 4.944 4.340 0.001 0.000 0.271 33 L C 0.432 177.283 176.870 -0.031 0.000 1.013 33 L CA -0.846 53.979 54.840 -0.024 0.000 0.816 33 L CB 2.003 44.042 42.059 -0.034 0.000 1.287 33 L HN 0.603 nan 8.230 nan 0.000 0.435 34 E N 0.627 120.808 120.200 -0.033 0.000 2.436 34 E HA -0.037 4.314 4.350 0.001 0.000 0.262 34 E C -0.379 176.193 176.600 -0.047 0.000 1.063 34 E CA -0.196 56.182 56.400 -0.036 0.000 0.944 34 E CB 0.413 30.095 29.700 -0.031 0.000 0.950 34 E HN 0.341 nan 8.360 nan 0.000 0.444 35 E N 2.502 122.673 120.200 -0.049 0.000 2.765 35 E HA -0.069 4.281 4.350 0.001 0.000 0.256 35 E C -0.647 175.915 176.600 -0.064 0.000 0.935 35 E CA 0.958 57.322 56.400 -0.060 0.000 0.954 35 E CB 0.055 29.724 29.700 -0.051 0.000 0.908 35 E HN 0.452 nan 8.360 nan 0.000 0.500 36 M N 1.249 120.798 119.600 -0.085 0.000 2.833 36 M HA 0.387 4.868 4.480 0.001 0.000 0.270 36 M C -1.063 175.161 176.300 -0.127 0.000 1.209 36 M CA -0.920 54.324 55.300 -0.094 0.000 0.826 36 M CB 1.611 34.151 32.600 -0.100 0.000 1.657 36 M HN 0.179 nan 8.290 nan 0.000 0.492 37 S N 1.100 116.729 115.700 -0.117 0.000 2.457 37 S HA 0.811 5.281 4.470 0.001 0.000 0.289 37 S C -1.006 173.471 174.600 -0.204 0.000 1.163 37 S CA -0.626 57.497 58.200 -0.129 0.000 1.078 37 S CB 0.279 63.439 63.200 -0.065 0.000 0.987 37 S HN 0.553 nan 8.310 nan 0.000 0.482 38 L N 5.418 126.444 121.223 -0.329 0.000 2.354 38 L HA 0.618 4.958 4.340 0.001 0.000 0.264 38 L C -2.039 174.720 176.870 -0.184 0.000 1.008 38 L CA -2.156 52.441 54.840 -0.405 0.000 0.819 38 L CB 2.207 43.724 42.059 -0.903 0.000 1.339 38 L HN 0.499 nan 8.230 nan 0.000 0.420 39 P HA 0.463 nan 4.420 nan 0.000 0.276 39 P C -0.042 177.376 177.300 0.196 0.000 1.244 39 P CA 0.172 63.310 63.100 0.065 0.000 0.801 39 P CB 1.347 33.072 31.700 0.041 0.000 1.006 40 G N 1.037 109.953 108.800 0.193 0.000 2.660 40 G HA2 -0.134 3.827 3.960 0.001 0.000 0.247 40 G HA3 -0.134 3.827 3.960 0.001 0.000 0.247 40 G C -0.827 174.223 174.900 0.249 0.000 1.328 40 G CA -0.846 44.375 45.100 0.201 0.000 0.884 40 G HN 0.710 nan 8.290 nan 0.000 0.531 41 R N -0.182 120.407 120.500 0.147 0.000 2.528 41 R HA 0.579 4.919 4.340 0.001 0.000 0.271 41 R C 0.396 176.703 176.300 0.013 0.000 1.056 41 R CA -0.026 56.106 56.100 0.053 0.000 1.117 41 R CB 0.885 31.154 30.300 -0.052 0.000 1.085 41 R HN 0.721 nan 8.270 nan 0.000 0.530 42 W N 1.196 122.328 121.300 -0.281 0.000 2.820 42 W HA 0.532 5.193 4.660 0.001 0.000 0.350 42 W C -1.161 175.204 176.519 -0.256 0.000 1.116 42 W CA -1.062 55.981 57.345 -0.502 0.000 1.146 42 W CB 0.655 29.537 29.460 -0.963 0.000 1.433 42 W HN 0.483 nan 8.180 nan 0.000 0.561 43 K N 1.404 121.810 120.400 0.009 0.000 2.395 43 K HA 0.623 4.944 4.320 0.001 0.000 0.247 43 K C -2.840 173.876 176.600 0.193 0.000 0.973 43 K CA -1.914 54.349 56.287 -0.041 0.000 0.828 43 K CB 2.328 34.805 32.500 -0.039 0.000 1.272 43 K HN 0.058 nan 8.250 nan 0.000 0.439 44 P HA 0.205 nan 4.420 nan 0.000 0.282 44 P C -1.353 176.024 177.300 0.128 0.000 1.249 44 P CA -0.431 62.796 63.100 0.211 0.000 0.806 44 P CB 1.174 32.951 31.700 0.128 0.000 0.984 45 K N 2.556 123.034 120.400 0.130 0.000 2.525 45 K HA 0.512 4.832 4.320 0.001 0.000 0.254 45 K C -1.018 175.646 176.600 0.106 0.000 0.934 45 K CA -0.469 55.877 56.287 0.099 0.000 0.802 45 K CB 1.236 33.789 32.500 0.089 0.000 1.295 45 K HN 0.227 nan 8.250 nan 0.000 0.433 46 M N 5.705 125.377 119.600 0.120 0.000 2.238 46 M HA 0.454 4.935 4.480 0.001 0.000 0.350 46 M C -0.292 176.140 176.300 0.221 0.000 1.138 46 M CA -0.730 54.678 55.300 0.180 0.000 1.040 46 M CB 0.588 33.303 32.600 0.192 0.000 1.639 46 M HN 0.692 nan 8.290 nan 0.000 0.451 47 I N -0.528 120.143 120.570 0.169 0.000 2.569 47 I HA 0.839 5.010 4.170 0.001 0.000 0.296 47 I C 0.287 176.258 176.117 -0.244 0.000 1.028 47 I CA -1.009 60.314 61.300 0.039 0.000 1.082 47 I CB 2.096 40.090 38.000 -0.010 0.000 1.264 47 I HN 0.661 nan 8.210 nan 0.000 0.429 48 G N 3.269 111.678 108.800 -0.652 0.000 2.327 48 G HA2 0.590 4.551 3.960 0.001 0.000 0.302 48 G HA3 0.590 4.551 3.960 0.001 0.000 0.302 48 G C -0.093 174.461 174.900 -0.576 0.000 1.113 48 G CA -0.311 43.980 45.100 -1.348 0.000 0.921 48 G HN 1.041 nan 8.290 nan 0.000 0.425 49 G N 1.196 109.744 108.800 -0.419 0.000 2.938 49 G HA2 0.408 4.368 3.960 0.001 0.000 0.258 49 G HA3 0.408 4.368 3.960 0.001 0.000 0.258 49 G C 0.976 175.770 174.900 -0.176 0.000 1.356 49 G CA -0.615 44.351 45.100 -0.223 0.000 1.052 49 G HN 0.550 nan 8.290 nan 0.000 0.550 50 I N 0.030 120.536 120.570 -0.108 0.000 2.264 50 I HA -0.015 4.156 4.170 0.001 0.000 0.248 50 I C 2.238 178.320 176.117 -0.057 0.000 1.111 50 I CA 2.327 63.583 61.300 -0.073 0.000 1.382 50 I CB -0.061 37.908 38.000 -0.052 0.000 1.060 50 I HN 0.427 nan 8.210 nan 0.000 0.418 51 G N -0.752 108.015 108.800 -0.055 0.000 3.126 51 G HA2 0.548 4.509 3.960 0.001 0.000 0.224 51 G HA3 0.548 4.509 3.960 0.001 0.000 0.224 51 G C 0.524 175.416 174.900 -0.013 0.000 1.142 51 G CA 0.350 45.434 45.100 -0.027 0.000 0.759 51 G HN 0.831 nan 8.290 nan 0.000 0.550 52 G N -0.968 107.805 108.800 -0.046 0.000 2.369 52 G HA2 0.251 4.211 3.960 0.001 0.000 0.307 52 G HA3 0.251 4.211 3.960 0.001 0.000 0.307 52 G C -1.321 173.544 174.900 -0.058 0.000 1.327 52 G CA -1.210 43.907 45.100 0.028 0.000 0.963 52 G HN 0.063 nan 8.290 nan 0.000 0.590 53 F N 0.484 120.437 119.950 0.004 0.000 2.375 53 F HA 0.766 5.294 4.527 0.001 0.000 0.333 53 F C 1.182 176.986 175.800 0.007 0.000 1.104 53 F CA 0.015 58.018 58.000 0.006 0.000 1.149 53 F CB 1.530 40.534 39.000 0.007 0.000 1.190 53 F HN 0.596 nan 8.300 nan 0.000 0.533 54 I N -0.440 120.218 120.570 0.147 0.000 2.969 54 I HA 0.601 4.771 4.170 0.001 0.000 0.307 54 I C -1.271 174.906 176.117 0.100 0.000 1.149 54 I CA -1.381 59.977 61.300 0.096 0.000 1.008 54 I CB 2.189 40.211 38.000 0.037 0.000 1.232 54 I HN 0.362 nan 8.210 nan 0.000 0.435 55 K N 3.551 123.999 120.400 0.079 0.000 2.205 55 K HA 0.668 4.989 4.320 0.001 0.000 0.279 55 K C -0.728 175.898 176.600 0.043 0.000 1.027 55 K CA -0.398 55.935 56.287 0.077 0.000 0.932 55 K CB 1.288 33.837 32.500 0.082 0.000 1.032 55 K HN 0.655 nan 8.250 nan 0.000 0.466 56 V N 0.567 120.506 119.914 0.041 0.000 3.158 56 V HA 0.638 4.758 4.120 0.001 0.000 0.311 56 V C -0.773 175.306 176.094 -0.024 0.000 1.181 56 V CA -1.267 61.028 62.300 -0.009 0.000 1.054 56 V CB 1.770 33.594 31.823 0.002 0.000 1.085 56 V HN 0.725 nan 8.190 nan 0.000 0.446 57 R N 1.346 121.760 120.500 -0.144 0.000 2.297 57 R HA 0.472 4.813 4.340 0.001 0.000 0.308 57 R C -0.614 175.669 176.300 -0.028 0.000 1.029 57 R CA -0.362 55.595 56.100 -0.239 0.000 0.929 57 R CB 1.408 31.248 30.300 -0.766 0.000 1.046 57 R HN 0.878 nan 8.270 nan 0.000 0.461 58 Q N 3.262 123.089 119.800 0.045 0.000 2.325 58 Q HA 0.236 4.576 4.340 0.001 0.000 0.262 58 Q C -1.540 174.428 176.000 -0.053 0.000 0.968 58 Q CA -0.572 55.263 55.803 0.053 0.000 0.877 58 Q CB 0.846 29.630 28.738 0.077 0.000 1.253 58 Q HN 0.497 nan 8.270 nan 0.000 0.448 59 Y N 2.167 122.534 120.300 0.112 0.000 2.335 59 Y HA 0.346 4.896 4.550 0.000 0.000 0.338 59 Y C -0.253 175.689 175.900 0.070 0.000 0.977 59 Y CA -0.858 57.305 58.100 0.105 0.000 1.114 59 Y CB 1.470 39.977 38.460 0.078 0.000 1.182 59 Y HN 0.567 nan 8.280 nan 0.000 0.463 60 D N 1.871 122.386 120.400 0.192 0.000 2.217 60 D HA 0.174 4.815 4.640 0.001 0.000 0.248 60 D C -0.258 176.108 176.300 0.111 0.000 1.008 60 D CA -0.475 53.597 54.000 0.121 0.000 0.914 60 D CB 1.471 42.318 40.800 0.078 0.000 1.182 60 D HN 0.605 nan 8.370 nan 0.000 0.451 61 Q N 0.158 120.005 119.800 0.079 0.000 2.451 61 Q HA -0.167 4.173 4.340 0.001 0.000 0.305 61 Q C -0.852 175.183 176.000 0.060 0.000 1.345 61 Q CA 0.281 56.120 55.803 0.060 0.000 0.854 61 Q CB -0.588 28.181 28.738 0.052 0.000 1.162 61 Q HN 0.351 nan 8.270 nan 0.000 0.440 62 I N 1.561 122.168 120.570 0.060 0.000 2.385 62 I HA 0.203 4.373 4.170 0.001 0.000 0.294 62 I C 0.444 176.576 176.117 0.025 0.000 0.988 62 I CA -0.542 60.782 61.300 0.041 0.000 1.265 62 I CB 1.044 39.066 38.000 0.038 0.000 1.388 62 I HN 0.134 nan 8.210 nan 0.000 0.480 63 L N 7.402 128.634 121.223 0.015 0.000 2.367 63 L HA 0.426 4.766 4.340 0.001 0.000 0.275 63 L C 0.033 176.906 176.870 0.006 0.000 1.129 63 L CA 0.468 55.315 54.840 0.012 0.000 0.839 63 L CB 0.467 42.531 42.059 0.009 0.000 1.133 63 L HN 0.444 nan 8.230 nan 0.000 0.453 64 I N 1.973 122.550 120.570 0.012 0.000 2.692 64 I HA 0.363 4.533 4.170 0.001 0.000 0.293 64 I C -1.131 174.998 176.117 0.020 0.000 1.200 64 I CA -0.436 60.870 61.300 0.010 0.000 1.036 64 I CB 2.018 40.022 38.000 0.007 0.000 1.258 64 I HN 0.631 nan 8.210 nan 0.000 0.421 65 E N 7.086 127.298 120.200 0.020 0.000 2.166 65 E HA 0.588 4.938 4.350 0.001 0.000 0.275 65 E C -1.475 175.150 176.600 0.040 0.000 0.941 65 E CA -0.717 55.703 56.400 0.034 0.000 0.784 65 E CB 1.668 31.382 29.700 0.024 0.000 1.115 65 E HN 0.505 nan 8.360 nan 0.000 0.399 66 I N 3.933 124.543 120.570 0.066 0.000 2.439 66 I HA 0.176 4.347 4.170 0.001 0.000 0.283 66 I C -0.247 175.924 176.117 0.091 0.000 1.023 66 I CA -0.707 60.625 61.300 0.053 0.000 1.100 66 I CB 1.413 39.429 38.000 0.027 0.000 1.238 66 I HN 0.727 nan 8.210 nan 0.000 0.445 67 C N 5.185 124.529 119.300 0.072 0.000 4.268 67 C HA -0.162 4.298 4.460 0.001 0.000 0.299 67 C C 1.696 176.792 174.990 0.176 0.000 1.429 67 C CA 0.719 59.800 59.018 0.104 0.000 2.018 67 C CB -2.539 25.259 27.740 0.097 0.000 1.277 67 C HN 1.336 nan 8.230 nan 0.000 0.767 68 G N -1.209 107.656 108.800 0.108 0.000 2.184 68 G HA2 -0.267 3.694 3.960 0.001 0.000 0.264 68 G HA3 -0.267 3.694 3.960 0.001 0.000 0.264 68 G C -0.070 174.834 174.900 0.007 0.000 0.975 68 G CA 0.650 45.780 45.100 0.049 0.000 0.642 68 G HN 0.889 nan 8.290 nan 0.000 0.536 69 H N 1.020 120.092 119.070 0.003 0.000 2.562 69 H HA 0.328 4.884 4.556 0.001 0.000 0.314 69 H C 0.283 175.613 175.328 0.003 0.000 1.079 69 H CA -0.323 55.727 56.048 0.003 0.000 1.349 69 H CB 0.909 30.673 29.762 0.004 0.000 1.432 69 H HN 0.183 nan 8.280 nan 0.000 0.479 70 K N 1.968 122.413 120.400 0.075 0.000 2.249 70 K HA 0.501 4.821 4.320 0.001 0.000 0.280 70 K C -0.433 176.202 176.600 0.058 0.000 1.033 70 K CA -0.370 55.946 56.287 0.049 0.000 0.946 70 K CB 1.179 33.690 32.500 0.018 0.000 1.005 70 K HN 0.601 nan 8.250 nan 0.000 0.469 71 A N 3.525 126.372 122.820 0.045 0.000 2.515 71 A HA 0.769 5.089 4.320 0.001 0.000 0.296 71 A C -1.021 176.580 177.584 0.029 0.000 1.094 71 A CA -0.842 51.217 52.037 0.038 0.000 0.718 71 A CB 1.058 20.080 19.000 0.036 0.000 1.307 71 A HN 0.685 nan 8.150 nan 0.000 0.408 72 I N 1.047 121.634 120.570 0.028 0.000 2.529 72 I HA 0.630 4.800 4.170 0.001 0.000 0.284 72 I C 0.306 176.442 176.117 0.032 0.000 1.088 72 I CA -0.154 61.163 61.300 0.028 0.000 1.062 72 I CB 1.987 40.002 38.000 0.026 0.000 1.218 72 I HN 1.009 nan 8.210 nan 0.000 0.442 73 G N 3.176 111.997 108.800 0.036 0.000 2.494 73 G HA2 0.376 4.337 3.960 0.001 0.000 0.308 73 G HA3 0.376 4.337 3.960 0.001 0.000 0.308 73 G C -1.307 173.625 174.900 0.054 0.000 1.263 73 G CA -0.449 44.675 45.100 0.041 0.000 0.840 73 G HN 0.269 nan 8.290 nan 0.000 0.479 74 T N 0.450 115.037 114.554 0.055 0.000 2.832 74 T HA 0.514 4.864 4.350 0.001 0.000 0.296 74 T C -0.259 174.486 174.700 0.075 0.000 0.968 74 T CA 0.039 62.184 62.100 0.075 0.000 1.107 74 T CB 1.243 70.150 68.868 0.066 0.000 0.916 74 T HN 0.520 nan 8.240 nan 0.000 0.517 75 V N 5.479 125.457 119.914 0.107 0.000 2.444 75 V HA 0.417 4.538 4.120 0.001 0.000 0.294 75 V C -0.101 176.080 176.094 0.145 0.000 1.022 75 V CA -0.891 61.464 62.300 0.092 0.000 0.850 75 V CB 1.461 33.317 31.823 0.054 0.000 0.992 75 V HN 0.717 nan 8.190 nan 0.000 0.426 76 L N 4.975 126.257 121.223 0.098 0.000 2.357 76 L HA 0.713 5.054 4.340 0.001 0.000 0.273 76 L C -0.562 176.349 176.870 0.068 0.000 1.080 76 L CA -0.785 54.113 54.840 0.097 0.000 0.803 76 L CB 1.649 43.741 42.059 0.055 0.000 1.174 76 L HN 0.320 nan 8.230 nan 0.000 0.443 77 V N 1.357 121.310 119.914 0.064 0.000 2.531 77 V HA 0.928 5.048 4.120 0.001 0.000 0.301 77 V C 0.274 176.345 176.094 -0.040 0.000 1.034 77 V CA -0.251 62.052 62.300 0.005 0.000 0.865 77 V CB 1.373 33.201 31.823 0.009 0.000 0.995 77 V HN 1.021 nan 8.190 nan 0.000 0.424 78 G N 4.871 113.647 108.800 -0.041 0.000 2.430 78 G HA2 0.506 4.467 3.960 0.001 0.000 0.300 78 G HA3 0.506 4.467 3.960 0.001 0.000 0.300 78 G C -3.221 171.657 174.900 -0.036 0.000 1.330 78 G CA -0.590 44.483 45.100 -0.046 0.000 0.813 78 G HN 0.411 nan 8.290 nan 0.000 0.487 79 P HA 0.221 nan 4.420 nan 0.000 0.231 79 P C 0.028 177.313 177.300 -0.024 0.000 1.811 79 P CA 0.242 63.327 63.100 -0.026 0.000 1.051 79 P CB 0.191 31.879 31.700 -0.021 0.000 1.951 80 T N 2.481 117.020 114.554 -0.025 0.000 2.909 80 T HA 0.306 4.656 4.350 0.001 0.000 0.286 80 T C -0.913 173.773 174.700 -0.023 0.000 1.002 80 T CA -1.951 60.134 62.100 -0.025 0.000 1.074 80 T CB 0.654 69.507 68.868 -0.025 0.000 0.984 80 T HN 0.094 nan 8.240 nan 0.000 0.495 81 P HA 0.095 nan 4.420 nan 0.000 0.220 81 P C 0.224 177.513 177.300 -0.019 0.000 1.148 81 P CA 0.516 63.603 63.100 -0.020 0.000 0.803 81 P CB 0.250 31.937 31.700 -0.022 0.000 0.782 82 V N -0.342 119.560 119.914 -0.020 0.000 3.120 82 V HA 0.291 4.411 4.120 0.001 0.000 0.303 82 V C -1.301 174.782 176.094 -0.019 0.000 1.238 82 V CA -1.130 61.160 62.300 -0.018 0.000 1.008 82 V CB 2.222 34.035 31.823 -0.016 0.000 1.064 82 V HN -0.157 nan 8.190 nan 0.000 0.434 83 N N 4.683 123.373 118.700 -0.018 0.000 2.411 83 N HA 0.247 4.987 4.740 0.001 0.000 0.261 83 N C -0.728 174.772 175.510 -0.016 0.000 1.248 83 N CA 0.302 53.341 53.050 -0.018 0.000 0.885 83 N CB 0.542 39.019 38.487 -0.017 0.000 1.062 83 N HN 0.462 nan 8.380 nan 0.000 0.471 84 I N 3.728 124.288 120.570 -0.015 0.000 2.436 84 I HA 0.300 4.471 4.170 0.001 0.000 0.289 84 I C -0.146 175.964 176.117 -0.011 0.000 1.010 84 I CA -0.606 60.684 61.300 -0.015 0.000 1.098 84 I CB 1.723 39.712 38.000 -0.018 0.000 1.266 84 I HN 0.197 nan 8.210 nan 0.000 0.434 85 I N 5.777 126.340 120.570 -0.011 0.000 2.297 85 I HA 0.372 4.543 4.170 0.001 0.000 0.291 85 I C 0.864 176.974 176.117 -0.010 0.000 1.033 85 I CA -0.058 61.236 61.300 -0.009 0.000 1.253 85 I CB 0.622 38.616 38.000 -0.010 0.000 1.396 85 I HN 0.560 nan 8.210 nan 0.000 0.476 86 G N 5.746 114.542 108.800 -0.006 0.000 2.642 86 G HA2 0.404 4.364 3.960 0.001 0.000 0.291 86 G HA3 0.404 4.364 3.960 0.001 0.000 0.291 86 G C 0.844 175.742 174.900 -0.004 0.000 1.345 86 G CA -0.532 44.564 45.100 -0.007 0.000 1.043 86 G HN 0.543 nan 8.290 nan 0.000 0.528 87 R N 0.122 120.621 120.500 -0.003 0.000 2.152 87 R HA -0.122 4.218 4.340 0.001 0.000 0.232 87 R C 2.415 178.716 176.300 0.003 0.000 1.117 87 R CA 1.362 57.461 56.100 -0.002 0.000 0.981 87 R CB -0.168 30.132 30.300 0.000 0.000 0.870 87 R HN 0.700 nan 8.270 nan 0.000 0.451 88 N N 1.339 120.043 118.700 0.008 0.000 2.149 88 N HA -0.200 4.540 4.740 0.001 0.000 0.188 88 N C 1.577 177.094 175.510 0.011 0.000 1.019 88 N CA 1.528 54.585 53.050 0.012 0.000 0.857 88 N CB -0.326 38.173 38.487 0.019 0.000 0.997 88 N HN 0.290 nan 8.380 nan 0.000 0.426 89 L N -0.153 121.075 121.223 0.008 0.000 2.408 89 L HA 0.201 4.542 4.340 0.001 0.000 0.215 89 L C 2.469 179.337 176.870 -0.003 0.000 1.081 89 L CA 0.028 54.872 54.840 0.007 0.000 0.840 89 L CB -0.188 41.877 42.059 0.009 0.000 1.002 89 L HN -0.001 nan 8.230 nan 0.000 0.468 90 L N 0.186 121.403 121.223 -0.010 0.000 2.079 90 L HA -0.193 4.148 4.340 0.001 0.000 0.210 90 L C 2.851 179.709 176.870 -0.020 0.000 1.081 90 L CA 1.937 56.763 54.840 -0.023 0.000 0.752 90 L CB -1.062 40.984 42.059 -0.022 0.000 0.896 90 L HN 0.451 nan 8.230 nan 0.000 0.433 91 T N -3.418 111.131 114.554 -0.008 0.000 2.788 91 T HA -0.234 4.117 4.350 0.001 0.000 0.268 91 T C 1.793 176.493 174.700 -0.000 0.000 1.044 91 T CA 1.023 63.120 62.100 -0.004 0.000 1.139 91 T CB -0.278 68.591 68.868 0.002 0.000 0.867 91 T HN 0.363 nan 8.240 nan 0.000 0.454 92 Q N 0.850 120.653 119.800 0.005 0.000 2.167 92 Q HA 0.051 4.391 4.340 0.001 0.000 0.202 92 Q C 2.379 178.391 176.000 0.021 0.000 0.970 92 Q CA 1.473 57.286 55.803 0.016 0.000 0.855 92 Q CB -0.355 28.396 28.738 0.022 0.000 0.911 92 Q HN 0.855 nan 8.270 nan 0.000 0.438 93 I N -4.183 116.386 120.570 -0.001 0.000 3.793 93 I HA 0.322 4.493 4.170 0.001 0.000 0.315 93 I C 0.776 176.859 176.117 -0.057 0.000 1.275 93 I CA 0.671 61.959 61.300 -0.020 0.000 1.214 93 I CB 0.070 38.009 38.000 -0.102 0.000 1.018 93 I HN 0.165 nan 8.210 nan 0.000 0.439 94 G N 1.396 110.177 108.800 -0.030 0.000 2.132 94 G HA2 -0.271 3.689 3.960 0.001 0.000 0.228 94 G HA3 -0.271 3.689 3.960 0.001 0.000 0.228 94 G C 0.155 175.029 174.900 -0.043 0.000 1.000 94 G CA -0.008 45.078 45.100 -0.024 0.000 0.693 94 G HN 0.565 nan 8.290 nan 0.000 0.515 95 C N 2.016 121.285 119.300 -0.052 0.000 2.527 95 C HA 0.848 5.308 4.460 0.001 0.000 0.396 95 C C 1.135 176.109 174.990 -0.028 0.000 1.289 95 C CA 0.865 59.852 59.018 -0.051 0.000 2.047 95 C CB -0.084 27.621 27.740 -0.059 0.000 2.568 95 C HN 1.103 nan 8.230 nan 0.000 0.573 96 T N 4.388 118.930 114.554 -0.021 0.000 2.906 96 T HA 0.608 4.958 4.350 0.001 0.000 0.295 96 T C -0.849 173.852 174.700 0.002 0.000 1.075 96 T CA -0.796 61.298 62.100 -0.010 0.000 1.005 96 T CB 0.971 69.830 68.868 -0.014 0.000 1.136 96 T HN 0.616 nan 8.240 nan 0.000 0.498 97 L N 1.785 123.020 121.223 0.019 0.000 2.325 97 L HA 0.595 4.936 4.340 0.001 0.000 0.279 97 L C -0.411 176.494 176.870 0.058 0.000 1.054 97 L CA -0.790 54.084 54.840 0.057 0.000 0.804 97 L CB 1.081 43.199 42.059 0.098 0.000 1.200 97 L HN 0.744 nan 8.230 nan 0.000 0.436 98 N N 2.614 121.371 118.700 0.095 0.000 2.336 98 N HA 0.714 5.454 4.740 0.001 0.000 0.290 98 N C -1.249 174.367 175.510 0.176 0.000 1.058 98 N CA -0.498 52.573 53.050 0.034 0.000 0.865 98 N CB 2.017 40.508 38.487 0.006 0.000 1.581 98 N HN 0.396 nan 8.380 nan 0.000 0.480 99 F N 0.000 119.939 119.950 -0.018 0.000 2.286 99 F HA 0.000 4.529 4.527 0.003 0.000 0.279 99 F CA 0.000 57.991 58.000 -0.016 0.000 1.383 99 F CB 0.000 38.985 39.000 -0.026 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574