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 1tw7_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPI VTIKIGGQLK EALLNTGADD TVLEEVNLPG RWKPKLIGGI DATA SEQUENCE GGFVKVRQYD QVPIEICGHK VIGTVLVGPT PANVIGRNLM 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 0.000 177.311 177.300 0.019 0.000 1.155 1 P CA 0.000 63.118 63.100 0.030 0.000 0.800 1 P CB 0.000 31.713 31.700 0.022 0.000 0.726 2 Q N 0.820 120.635 119.800 0.026 0.000 2.333 2 Q HA 0.670 4.989 4.340 -0.034 0.000 0.268 2 Q C -1.214 174.806 176.000 0.032 0.000 1.007 2 Q CA -0.606 55.213 55.803 0.027 0.000 0.810 2 Q CB 1.010 29.769 28.738 0.035 0.000 1.264 2 Q HN 0.395 nan 8.270 nan 0.000 0.452 3 I N 4.152 124.738 120.570 0.026 0.000 2.355 3 I HA 0.276 4.426 4.170 -0.034 0.000 0.288 3 I C 0.528 176.664 176.117 0.033 0.000 0.999 3 I CA -0.708 60.610 61.300 0.030 0.000 1.163 3 I CB 1.744 39.752 38.000 0.014 0.000 1.316 3 I HN 0.696 nan 8.210 nan 0.000 0.454 4 T N 3.531 118.125 114.554 0.067 0.000 2.788 4 T HA 0.469 4.799 4.350 -0.034 0.000 0.280 4 T C 0.402 175.112 174.700 0.016 0.000 0.984 4 T CA -0.534 61.604 62.100 0.064 0.000 0.972 4 T CB 1.308 70.306 68.868 0.216 0.000 1.039 4 T HN 0.486 nan 8.240 nan 0.000 0.530 5 L N -0.384 120.763 121.223 -0.127 0.000 3.202 5 L HA 0.340 4.659 4.340 -0.034 0.000 0.278 5 L C 0.749 177.510 176.870 -0.183 0.000 1.268 5 L CA -0.531 54.216 54.840 -0.155 0.000 1.034 5 L CB -0.075 41.861 42.059 -0.204 0.000 1.407 5 L HN 0.752 nan 8.230 nan 0.000 0.581 6 W N 0.486 121.779 121.300 -0.013 0.000 2.519 6 W HA 0.033 4.673 4.660 -0.034 0.000 0.266 6 W C 1.010 177.522 176.519 -0.012 0.000 1.253 6 W CA 0.173 57.510 57.345 -0.013 0.000 1.274 6 W CB 0.095 29.549 29.460 -0.010 0.000 1.114 6 W HN 0.198 nan 8.180 nan 0.000 0.596 7 Q N -0.405 119.507 119.800 0.187 0.000 2.458 7 Q HA 0.414 4.733 4.340 -0.034 0.000 0.282 7 Q C -0.225 175.806 176.000 0.052 0.000 1.106 7 Q CA -1.237 54.629 55.803 0.105 0.000 0.814 7 Q CB 1.787 30.583 28.738 0.097 0.000 1.425 7 Q HN -0.160 nan 8.270 nan 0.000 0.437 8 R N 2.038 122.557 120.500 0.032 0.000 2.522 8 R HA 0.080 4.399 4.340 -0.034 0.000 0.284 8 R C -1.978 174.331 176.300 0.014 0.000 1.032 8 R CA -0.958 55.150 56.100 0.013 0.000 1.049 8 R CB -0.065 30.241 30.300 0.009 0.000 0.956 8 R HN 0.296 nan 8.270 nan 0.000 0.422 9 P HA 0.123 nan 4.420 nan 0.000 0.238 9 P C -0.553 176.749 177.300 0.003 0.000 1.794 9 P CA 0.149 63.252 63.100 0.005 0.000 1.088 9 P CB 0.011 31.708 31.700 -0.004 0.000 1.923 10 I N 3.151 123.726 120.570 0.008 0.000 2.365 10 I HA 0.259 4.408 4.170 -0.034 0.000 0.291 10 I C 0.885 177.006 176.117 0.006 0.000 1.004 10 I CA -0.745 60.559 61.300 0.006 0.000 1.311 10 I CB 1.606 39.610 38.000 0.007 0.000 1.401 10 I HN 0.097 nan 8.210 nan 0.000 0.491 11 V N 1.646 121.562 119.914 0.004 0.000 3.074 11 V HA 0.600 4.700 4.120 -0.034 0.000 0.314 11 V C -0.135 175.962 176.094 0.005 0.000 1.117 11 V CA -0.606 61.697 62.300 0.005 0.000 1.014 11 V CB 1.784 33.608 31.823 0.001 0.000 1.057 11 V HN 0.619 nan 8.190 nan 0.000 0.438 12 T N 4.360 118.919 114.554 0.008 0.000 2.817 12 T HA 0.658 4.988 4.350 -0.034 0.000 0.293 12 T C -0.001 174.704 174.700 0.009 0.000 0.964 12 T CA 0.029 62.134 62.100 0.008 0.000 1.085 12 T CB 0.424 69.299 68.868 0.010 0.000 0.921 12 T HN 0.904 nan 8.240 nan 0.000 0.502 13 I N -0.169 120.404 120.570 0.005 0.000 2.740 13 I HA 0.715 4.864 4.170 -0.034 0.000 0.303 13 I C -0.579 175.540 176.117 0.003 0.000 1.044 13 I CA -1.233 60.071 61.300 0.006 0.000 1.064 13 I CB 2.128 40.130 38.000 0.003 0.000 1.249 13 I HN 0.328 nan 8.210 nan 0.000 0.433 14 K N 5.834 126.237 120.400 0.006 0.000 2.307 14 K HA 0.738 5.037 4.320 -0.034 0.000 0.263 14 K C -1.473 175.124 176.600 -0.005 0.000 0.973 14 K CA -0.672 55.615 56.287 0.000 0.000 0.846 14 K CB 1.769 34.272 32.500 0.005 0.000 1.100 14 K HN 0.783 nan 8.250 nan 0.000 0.438 15 I N 1.674 122.235 120.570 -0.015 0.000 2.785 15 I HA 0.260 4.409 4.170 -0.034 0.000 0.293 15 I C 0.113 176.206 176.117 -0.040 0.000 1.446 15 I CA -0.003 61.282 61.300 -0.027 0.000 1.028 15 I CB 1.866 39.848 38.000 -0.031 0.000 1.349 15 I HN 0.805 nan 8.210 nan 0.000 0.438 16 G N 4.436 113.205 108.800 -0.052 0.000 2.258 16 G HA2 -0.106 3.833 3.960 -0.034 0.000 0.274 16 G HA3 -0.106 3.833 3.960 -0.034 0.000 0.274 16 G C 1.085 175.960 174.900 -0.042 0.000 1.021 16 G CA 0.778 45.840 45.100 -0.063 0.000 0.798 16 G HN 2.234 nan 8.290 nan 0.000 0.507 17 G N -2.111 106.671 108.800 -0.029 0.000 2.168 17 G HA2 -0.263 3.676 3.960 -0.034 0.000 0.263 17 G HA3 -0.263 3.676 3.960 -0.034 0.000 0.263 17 G C 0.211 175.100 174.900 -0.018 0.000 0.977 17 G CA 1.304 46.392 45.100 -0.020 0.000 0.659 17 G HN 1.109 nan 8.290 nan 0.000 0.533 18 Q N -1.028 118.759 119.800 -0.021 0.000 2.351 18 Q HA 0.725 5.044 4.340 -0.034 0.000 0.273 18 Q C -0.057 175.935 176.000 -0.014 0.000 1.077 18 Q CA -0.916 54.876 55.803 -0.018 0.000 0.843 18 Q CB 1.806 30.530 28.738 -0.023 0.000 1.367 18 Q HN 0.275 nan 8.270 nan 0.000 0.449 19 L N 2.117 123.334 121.223 -0.010 0.000 2.275 19 L HA 0.477 4.796 4.340 -0.034 0.000 0.288 19 L C -0.228 176.638 176.870 -0.008 0.000 1.046 19 L CA -0.252 54.584 54.840 -0.006 0.000 0.805 19 L CB 0.667 42.724 42.059 -0.003 0.000 1.193 19 L HN 0.360 nan 8.230 nan 0.000 0.426 20 K N 2.848 123.244 120.400 -0.007 0.000 2.395 20 K HA 0.512 4.811 4.320 -0.034 0.000 0.247 20 K C -1.084 175.514 176.600 -0.004 0.000 0.973 20 K CA -1.035 55.247 56.287 -0.008 0.000 0.828 20 K CB 2.583 35.076 32.500 -0.012 0.000 1.272 20 K HN 0.387 nan 8.250 nan 0.000 0.439 21 E N 0.731 120.928 120.200 -0.004 0.000 2.204 21 E HA 0.599 4.929 4.350 -0.034 0.000 0.276 21 E C -0.954 175.645 176.600 -0.002 0.000 0.974 21 E CA -0.664 55.735 56.400 -0.001 0.000 0.815 21 E CB 2.027 31.726 29.700 -0.000 0.000 1.119 21 E HN 0.676 nan 8.360 nan 0.000 0.393 22 A N 2.060 124.879 122.820 -0.001 0.000 2.594 22 A HA 0.461 4.760 4.320 -0.034 0.000 0.295 22 A C -1.519 176.063 177.584 -0.002 0.000 1.071 22 A CA -0.756 51.279 52.037 -0.002 0.000 0.685 22 A CB 1.192 20.191 19.000 -0.003 0.000 1.285 22 A HN 0.422 nan 8.150 nan 0.000 0.405 23 L N 1.752 122.973 121.223 -0.003 0.000 2.281 23 L HA 0.484 4.803 4.340 -0.034 0.000 0.285 23 L C -0.494 176.373 176.870 -0.006 0.000 1.074 23 L CA -0.107 54.730 54.840 -0.004 0.000 0.817 23 L CB 0.238 42.295 42.059 -0.005 0.000 1.168 23 L HN 0.566 nan 8.230 nan 0.000 0.434 24 L N 5.835 127.053 121.223 -0.008 0.000 2.456 24 L HA 0.193 4.512 4.340 -0.034 0.000 0.277 24 L C 0.125 176.987 176.870 -0.012 0.000 1.124 24 L CA 0.144 54.977 54.840 -0.011 0.000 0.880 24 L CB -0.257 41.793 42.059 -0.015 0.000 1.192 24 L HN 0.652 nan 8.230 nan 0.000 0.463 25 N N 1.808 120.502 118.700 -0.010 0.000 2.623 25 N HA 0.100 4.819 4.740 -0.034 0.000 0.256 25 N C 0.835 176.340 175.510 -0.009 0.000 1.045 25 N CA -0.344 52.700 53.050 -0.010 0.000 0.863 25 N CB 1.395 39.877 38.487 -0.008 0.000 1.182 25 N HN 0.561 nan 8.380 nan 0.000 0.523 26 T N -0.992 113.555 114.554 -0.012 0.000 3.072 26 T HA 0.033 4.362 4.350 -0.034 0.000 0.266 26 T C 1.507 176.203 174.700 -0.006 0.000 1.127 26 T CA 0.788 62.884 62.100 -0.008 0.000 1.107 26 T CB -0.067 68.796 68.868 -0.008 0.000 0.910 26 T HN 0.359 nan 8.240 nan 0.000 0.513 27 G N 0.488 109.283 108.800 -0.010 0.000 2.985 27 G HA2 0.517 4.456 3.960 -0.034 0.000 0.209 27 G HA3 0.517 4.456 3.960 -0.034 0.000 0.209 27 G C 0.384 175.282 174.900 -0.003 0.000 1.165 27 G CA 0.005 45.100 45.100 -0.008 0.000 0.776 27 G HN 0.803 nan 8.290 nan 0.000 0.541 28 A N 0.288 123.107 122.820 -0.001 0.000 2.303 28 A HA 0.558 4.858 4.320 -0.034 0.000 0.320 28 A C 0.563 178.153 177.584 0.009 0.000 1.192 28 A CA -0.507 51.533 52.037 0.004 0.000 0.821 28 A CB 1.048 20.050 19.000 0.004 0.000 1.188 28 A HN 0.022 nan 8.150 nan 0.000 0.492 29 D N 0.820 121.228 120.400 0.014 0.000 2.117 29 D HA -0.031 4.589 4.640 -0.034 0.000 0.198 29 D C -0.055 176.257 176.300 0.020 0.000 0.982 29 D CA 1.550 55.561 54.000 0.018 0.000 0.828 29 D CB 0.252 41.066 40.800 0.023 0.000 0.967 29 D HN 0.609 nan 8.370 nan 0.000 0.464 30 D N -0.584 119.830 120.400 0.023 0.000 2.374 30 D HA 0.266 4.886 4.640 -0.034 0.000 0.239 30 D C -0.392 175.922 176.300 0.024 0.000 0.991 30 D CA -0.308 53.708 54.000 0.027 0.000 0.960 30 D CB 1.696 42.517 40.800 0.035 0.000 1.284 30 D HN -0.264 nan 8.370 nan 0.000 0.512 31 T N 0.612 115.183 114.554 0.027 0.000 2.767 31 T HA 0.444 4.773 4.350 -0.034 0.000 0.288 31 T C -0.162 174.554 174.700 0.027 0.000 0.963 31 T CA -0.455 61.659 62.100 0.023 0.000 1.019 31 T CB 0.784 69.666 68.868 0.023 0.000 0.923 31 T HN 0.028 nan 8.240 nan 0.000 0.468 32 V N 5.685 125.611 119.914 0.019 0.000 2.483 32 V HA 0.538 4.637 4.120 -0.034 0.000 0.297 32 V C -0.494 175.605 176.094 0.008 0.000 1.027 32 V CA -0.847 61.464 62.300 0.019 0.000 0.855 32 V CB 1.449 33.282 31.823 0.017 0.000 0.995 32 V HN 0.721 nan 8.190 nan 0.000 0.424 33 L N 3.439 124.665 121.223 0.005 0.000 2.381 33 L HA 0.654 4.974 4.340 -0.034 0.000 0.268 33 L C -0.067 176.795 176.870 -0.014 0.000 0.997 33 L CA -0.598 54.238 54.840 -0.008 0.000 0.818 33 L CB 2.568 44.618 42.059 -0.015 0.000 1.310 33 L HN 0.554 nan 8.230 nan 0.000 0.416 34 E N 1.309 121.498 120.200 -0.017 0.000 2.248 34 E HA 0.224 4.554 4.350 -0.034 0.000 0.272 34 E C -0.684 175.898 176.600 -0.030 0.000 1.008 34 E CA -0.551 55.836 56.400 -0.022 0.000 0.856 34 E CB 0.961 30.651 29.700 -0.017 0.000 1.120 34 E HN 0.512 nan 8.360 nan 0.000 0.397 35 E N -0.509 119.670 120.200 -0.035 0.000 2.230 35 E HA -0.201 4.128 4.350 -0.034 0.000 0.206 35 E C -1.051 175.522 176.600 -0.045 0.000 1.309 35 E CA 0.021 56.399 56.400 -0.037 0.000 0.697 35 E CB -1.107 28.577 29.700 -0.027 0.000 1.146 35 E HN 0.088 nan 8.360 nan 0.000 0.363 36 V N 1.219 121.096 119.914 -0.063 0.000 2.789 36 V HA 0.421 4.520 4.120 -0.034 0.000 0.311 36 V C -1.038 174.987 176.094 -0.116 0.000 1.073 36 V CA -0.798 61.452 62.300 -0.083 0.000 0.921 36 V CB 2.187 33.955 31.823 -0.093 0.000 1.009 36 V HN 0.373 nan 8.190 nan 0.000 0.426 37 N N 6.455 125.087 118.700 -0.112 0.000 2.469 37 N HA 0.633 5.352 4.740 -0.034 0.000 0.253 37 N C -1.102 174.300 175.510 -0.180 0.000 0.970 37 N CA -0.414 52.562 53.050 -0.123 0.000 0.940 37 N CB 1.421 39.869 38.487 -0.064 0.000 1.128 37 N HN 0.547 nan 8.380 nan 0.000 0.503 38 L N 3.010 124.034 121.223 -0.331 0.000 2.334 38 L HA 0.654 4.973 4.340 -0.034 0.000 0.276 38 L C -1.965 174.786 176.870 -0.198 0.000 1.014 38 L CA -1.959 52.634 54.840 -0.413 0.000 0.815 38 L CB 1.568 43.077 42.059 -0.917 0.000 1.268 38 L HN 0.321 nan 8.230 nan 0.000 0.428 39 P HA 0.444 nan 4.420 nan 0.000 0.279 39 P C 0.005 177.445 177.300 0.233 0.000 1.252 39 P CA 0.139 63.297 63.100 0.097 0.000 0.811 39 P CB 1.584 33.318 31.700 0.057 0.000 1.035 40 G N 1.354 110.302 108.800 0.246 0.000 2.660 40 G HA2 -0.123 3.816 3.960 -0.034 0.000 0.215 40 G HA3 -0.123 3.816 3.960 -0.034 0.000 0.215 40 G C -0.520 174.550 174.900 0.283 0.000 1.345 40 G CA -0.223 45.009 45.100 0.220 0.000 0.877 40 G HN 0.974 nan 8.290 nan 0.000 0.549 41 R N 0.061 120.633 120.500 0.120 0.000 2.582 41 R HA 0.697 5.017 4.340 -0.034 0.000 0.271 41 R C 0.535 176.804 176.300 -0.050 0.000 1.078 41 R CA 0.211 56.269 56.100 -0.069 0.000 1.127 41 R CB 0.682 30.910 30.300 -0.121 0.000 1.038 41 R HN 1.345 nan 8.270 nan 0.000 0.500 42 W N 0.209 121.362 121.300 -0.245 0.000 3.042 42 W HA 0.519 5.143 4.660 -0.061 0.000 0.342 42 W C -1.615 174.748 176.519 -0.261 0.000 1.240 42 W CA -1.282 55.785 57.345 -0.464 0.000 1.166 42 W CB 0.825 29.676 29.460 -1.015 0.000 1.469 42 W HN 0.780 nan 8.180 nan 0.000 0.579 43 K N 0.966 121.431 120.400 0.108 0.000 2.435 43 K HA 0.611 4.911 4.320 -0.034 0.000 0.251 43 K C -2.817 173.961 176.600 0.296 0.000 0.954 43 K CA -1.823 54.516 56.287 0.087 0.000 0.820 43 K CB 2.649 35.138 32.500 -0.019 0.000 1.292 43 K HN -0.019 nan 8.250 nan 0.000 0.436 44 P HA 0.056 nan 4.420 nan 0.000 0.271 44 P C -1.319 176.035 177.300 0.090 0.000 1.218 44 P CA -0.170 63.055 63.100 0.209 0.000 0.780 44 P CB 0.838 32.648 31.700 0.183 0.000 0.901 45 K N 2.318 122.754 120.400 0.060 0.000 2.468 45 K HA 0.453 4.752 4.320 -0.034 0.000 0.252 45 K C -1.083 175.537 176.600 0.033 0.000 0.932 45 K CA -0.779 55.529 56.287 0.034 0.000 0.794 45 K CB 1.421 33.946 32.500 0.041 0.000 1.241 45 K HN 0.384 nan 8.250 nan 0.000 0.428 46 L N 6.390 127.618 121.223 0.008 0.000 2.275 46 L HA 0.510 4.830 4.340 -0.034 0.000 0.288 46 L C 0.198 177.165 176.870 0.161 0.000 1.046 46 L CA -0.746 54.121 54.840 0.046 0.000 0.805 46 L CB 0.799 42.767 42.059 -0.151 0.000 1.193 46 L HN 0.591 nan 8.230 nan 0.000 0.426 47 I N -0.580 120.134 120.570 0.240 0.000 3.170 47 I HA 0.986 5.135 4.170 -0.034 0.000 0.312 47 I C 0.671 176.925 176.117 0.229 0.000 1.085 47 I CA -0.427 61.009 61.300 0.227 0.000 0.999 47 I CB 1.941 40.008 38.000 0.112 0.000 1.233 47 I HN 0.681 nan 8.210 nan 0.000 0.467 48 G N 1.383 110.233 108.800 0.084 0.000 2.509 48 G HA2 0.199 4.138 3.960 -0.034 0.000 0.256 48 G HA3 0.199 4.138 3.960 -0.034 0.000 0.256 48 G C 0.641 175.329 174.900 -0.353 0.000 1.152 48 G CA 0.584 45.631 45.100 -0.088 0.000 0.951 48 G HN 2.278 nan 8.290 nan 0.000 0.559 49 G N -1.584 106.769 108.800 -0.745 0.000 2.797 49 G HA2 -0.013 3.926 3.960 -0.034 0.000 0.195 49 G HA3 -0.013 3.926 3.960 -0.034 0.000 0.195 49 G C 0.464 174.959 174.900 -0.674 0.000 1.026 49 G CA 0.362 44.600 45.100 -1.435 0.000 0.759 49 G HN 1.452 nan 8.290 nan 0.000 0.475 50 I N 2.590 122.943 120.570 -0.361 0.000 2.421 50 I HA 0.411 4.561 4.170 -0.034 0.000 0.291 50 I C 1.622 177.635 176.117 -0.173 0.000 1.089 50 I CA 1.400 62.575 61.300 -0.209 0.000 1.354 50 I CB 0.574 38.495 38.000 -0.131 0.000 1.413 50 I HN 0.931 nan 8.210 nan 0.000 0.513 51 G N 4.065 112.780 108.800 -0.141 0.000 2.176 51 G HA2 -0.038 3.902 3.960 -0.034 0.000 0.253 51 G HA3 -0.038 3.902 3.960 -0.034 0.000 0.253 51 G C 0.430 175.275 174.900 -0.091 0.000 0.979 51 G CA -0.177 44.868 45.100 -0.092 0.000 0.641 51 G HN 1.428 nan 8.290 nan 0.000 0.530 52 G N -1.948 106.746 108.800 -0.177 0.000 2.355 52 G HA2 0.463 4.402 3.960 -0.034 0.000 0.619 52 G HA3 0.463 4.402 3.960 -0.034 0.000 0.619 52 G C -0.683 174.065 174.900 -0.253 0.000 1.337 52 G CA -0.308 44.731 45.100 -0.103 0.000 0.993 52 G HN 0.974 nan 8.290 nan 0.000 0.599 53 F N -0.818 119.134 119.950 0.003 0.000 2.483 53 F HA 0.711 5.245 4.527 0.011 0.000 0.329 53 F C 0.753 176.554 175.800 0.003 0.000 1.064 53 F CA -0.860 57.142 58.000 0.004 0.000 0.986 53 F CB 2.366 41.369 39.000 0.006 0.000 1.218 53 F HN 0.322 nan 8.300 nan 0.000 0.484 54 V N 2.147 122.177 119.914 0.194 0.000 2.435 54 V HA 0.295 4.395 4.120 -0.034 0.000 0.290 54 V C -0.270 175.890 176.094 0.110 0.000 1.030 54 V CA -1.128 61.236 62.300 0.108 0.000 0.881 54 V CB 1.644 33.502 31.823 0.058 0.000 0.983 54 V HN 0.581 nan 8.190 nan 0.000 0.445 55 K N 4.011 124.454 120.400 0.072 0.000 2.201 55 K HA 0.676 4.975 4.320 -0.034 0.000 0.278 55 K C -0.649 175.962 176.600 0.019 0.000 1.027 55 K CA -0.348 55.968 56.287 0.048 0.000 0.909 55 K CB 1.465 33.988 32.500 0.039 0.000 1.062 55 K HN 0.633 nan 8.250 nan 0.000 0.465 56 V N 0.741 120.663 119.914 0.014 0.000 3.155 56 V HA 0.617 4.717 4.120 -0.034 0.000 0.313 56 V C -0.869 175.196 176.094 -0.049 0.000 1.162 56 V CA -1.276 61.012 62.300 -0.019 0.000 1.048 56 V CB 1.740 33.568 31.823 0.009 0.000 1.092 56 V HN 0.748 nan 8.190 nan 0.000 0.447 57 R N 1.394 121.825 120.500 -0.115 0.000 2.265 57 R HA 0.442 4.761 4.340 -0.034 0.000 0.319 57 R C -0.552 175.717 176.300 -0.051 0.000 1.006 57 R CA -0.373 55.605 56.100 -0.204 0.000 0.880 57 R CB 1.530 31.460 30.300 -0.616 0.000 1.077 57 R HN 0.877 nan 8.270 nan 0.000 0.454 58 Q N 3.532 123.326 119.800 -0.011 0.000 2.322 58 Q HA 0.165 4.485 4.340 -0.034 0.000 0.256 58 Q C -1.409 174.563 176.000 -0.047 0.000 0.960 58 Q CA -0.368 55.454 55.803 0.031 0.000 0.934 58 Q CB 0.649 29.416 28.738 0.049 0.000 1.200 58 Q HN 0.501 nan 8.270 nan 0.000 0.435 59 Y N 2.612 122.977 120.300 0.109 0.000 2.331 59 Y HA 0.285 4.824 4.550 -0.019 0.000 0.338 59 Y C -0.126 175.820 175.900 0.075 0.000 0.992 59 Y CA -0.702 57.466 58.100 0.113 0.000 1.121 59 Y CB 1.380 39.892 38.460 0.086 0.000 1.184 59 Y HN 0.595 nan 8.280 nan 0.000 0.469 60 D N 2.302 122.815 120.400 0.189 0.000 2.229 60 D HA 0.181 4.801 4.640 -0.034 0.000 0.249 60 D C -0.296 176.072 176.300 0.113 0.000 1.027 60 D CA -0.267 53.805 54.000 0.121 0.000 0.923 60 D CB 1.237 42.082 40.800 0.075 0.000 1.174 60 D HN 0.588 nan 8.370 nan 0.000 0.443 61 Q N -0.918 118.930 119.800 0.081 0.000 2.453 61 Q HA -0.150 4.169 4.340 -0.034 0.000 0.294 61 Q C -0.736 175.303 176.000 0.065 0.000 1.295 61 Q CA 0.102 55.943 55.803 0.063 0.000 0.853 61 Q CB -1.370 27.400 28.738 0.054 0.000 1.193 61 Q HN 0.192 nan 8.270 nan 0.000 0.461 62 V N 1.509 121.465 119.914 0.069 0.000 2.530 62 V HA 0.264 4.363 4.120 -0.034 0.000 0.282 62 V C -1.631 174.481 176.094 0.031 0.000 1.048 62 V CA -1.298 61.032 62.300 0.049 0.000 0.997 62 V CB 0.897 32.746 31.823 0.042 0.000 0.987 62 V HN 0.116 nan 8.190 nan 0.000 0.477 63 P HA 0.424 nan 4.420 nan 0.000 0.276 63 P C -0.587 176.719 177.300 0.011 0.000 1.243 63 P CA 0.123 63.234 63.100 0.017 0.000 0.768 63 P CB 0.965 32.673 31.700 0.013 0.000 0.856 64 I N 0.959 121.539 120.570 0.017 0.000 2.894 64 I HA 0.403 4.553 4.170 -0.034 0.000 0.302 64 I C -1.199 174.933 176.117 0.026 0.000 1.188 64 I CA -1.050 60.259 61.300 0.015 0.000 1.014 64 I CB 2.739 40.746 38.000 0.012 0.000 1.242 64 I HN 0.201 nan 8.210 nan 0.000 0.430 65 E N 6.662 126.877 120.200 0.025 0.000 2.199 65 E HA 0.563 4.893 4.350 -0.034 0.000 0.265 65 E C -1.639 174.986 176.600 0.043 0.000 0.882 65 E CA -0.665 55.759 56.400 0.040 0.000 0.759 65 E CB 1.826 31.545 29.700 0.031 0.000 1.148 65 E HN 0.495 nan 8.360 nan 0.000 0.412 66 I N 3.885 124.494 120.570 0.064 0.000 2.410 66 I HA 0.191 4.340 4.170 -0.034 0.000 0.286 66 I C -0.256 175.910 176.117 0.081 0.000 1.009 66 I CA -0.839 60.489 61.300 0.046 0.000 1.111 66 I CB 1.420 39.427 38.000 0.012 0.000 1.262 66 I HN 0.721 nan 8.210 nan 0.000 0.443 67 C N 5.483 124.825 119.300 0.070 0.000 3.409 67 C HA -0.134 4.305 4.460 -0.034 0.000 0.273 67 C C 1.648 176.755 174.990 0.196 0.000 1.375 67 C CA 0.583 59.660 59.018 0.099 0.000 2.175 67 C CB -2.722 25.060 27.740 0.069 0.000 1.410 67 C HN 1.335 nan 8.230 nan 0.000 0.550 68 G N -0.745 108.134 108.800 0.132 0.000 2.234 68 G HA2 -0.252 3.687 3.960 -0.034 0.000 0.260 68 G HA3 -0.252 3.687 3.960 -0.034 0.000 0.260 68 G C -0.303 174.613 174.900 0.026 0.000 0.987 68 G CA 0.669 45.816 45.100 0.078 0.000 0.625 68 G HN 0.903 nan 8.290 nan 0.000 0.532 69 H N 1.018 120.091 119.070 0.006 0.000 2.556 69 H HA 0.559 5.094 4.556 -0.035 0.000 0.310 69 H C 0.237 175.569 175.328 0.006 0.000 1.057 69 H CA -0.277 55.774 56.048 0.006 0.000 1.264 69 H CB 0.960 30.727 29.762 0.007 0.000 1.404 69 H HN 0.186 nan 8.280 nan 0.000 0.462 70 K N 3.501 123.943 120.400 0.071 0.000 2.285 70 K HA 0.386 4.685 4.320 -0.034 0.000 0.286 70 K C -0.345 176.288 176.600 0.055 0.000 1.072 70 K CA -0.516 55.800 56.287 0.049 0.000 0.913 70 K CB 0.912 33.422 32.500 0.017 0.000 1.067 70 K HN 0.422 nan 8.250 nan 0.000 0.479 71 V N 0.374 120.320 119.914 0.054 0.000 3.156 71 V HA 0.654 4.753 4.120 -0.034 0.000 0.310 71 V C -0.664 175.451 176.094 0.036 0.000 1.234 71 V CA -1.172 61.157 62.300 0.048 0.000 1.065 71 V CB 1.758 33.614 31.823 0.055 0.000 1.088 71 V HN 0.567 nan 8.190 nan 0.000 0.451 72 I N 0.657 121.248 120.570 0.034 0.000 2.533 72 I HA 0.888 5.037 4.170 -0.034 0.000 0.290 72 I C 0.342 176.480 176.117 0.035 0.000 1.056 72 I CA -0.083 61.237 61.300 0.033 0.000 1.057 72 I CB 1.812 39.831 38.000 0.031 0.000 1.240 72 I HN 1.182 nan 8.210 nan 0.000 0.423 73 G N 2.852 111.676 108.800 0.040 0.000 2.488 73 G HA2 0.371 4.310 3.960 -0.034 0.000 0.301 73 G HA3 0.371 4.310 3.960 -0.034 0.000 0.301 73 G C -1.353 173.581 174.900 0.056 0.000 1.339 73 G CA -0.514 44.611 45.100 0.043 0.000 0.803 73 G HN 0.331 nan 8.290 nan 0.000 0.482 74 T N 0.372 114.960 114.554 0.058 0.000 2.851 74 T HA 0.485 4.814 4.350 -0.034 0.000 0.298 74 T C -0.065 174.681 174.700 0.078 0.000 0.977 74 T CA 0.055 62.202 62.100 0.077 0.000 1.126 74 T CB 1.215 70.123 68.868 0.066 0.000 0.916 74 T HN 0.503 nan 8.240 nan 0.000 0.529 75 V N 5.215 125.195 119.914 0.110 0.000 2.487 75 V HA 0.410 4.510 4.120 -0.034 0.000 0.298 75 V C -0.100 176.080 176.094 0.144 0.000 1.028 75 V CA -0.914 61.445 62.300 0.098 0.000 0.860 75 V CB 1.595 33.456 31.823 0.063 0.000 0.991 75 V HN 0.716 nan 8.190 nan 0.000 0.427 76 L N 5.085 126.368 121.223 0.099 0.000 2.292 76 L HA 0.616 4.935 4.340 -0.034 0.000 0.284 76 L C -0.541 176.378 176.870 0.082 0.000 1.065 76 L CA -0.660 54.239 54.840 0.098 0.000 0.806 76 L CB 1.579 43.675 42.059 0.062 0.000 1.175 76 L HN 0.336 nan 8.230 nan 0.000 0.431 77 V N 2.371 122.345 119.914 0.099 0.000 2.409 77 V HA 0.920 5.019 4.120 -0.034 0.000 0.291 77 V C 0.390 176.482 176.094 -0.002 0.000 1.020 77 V CA -0.252 62.074 62.300 0.044 0.000 0.848 77 V CB 1.235 33.092 31.823 0.056 0.000 0.990 77 V HN 1.008 nan 8.190 nan 0.000 0.430 78 G N 5.561 114.353 108.800 -0.013 0.000 2.322 78 G HA2 0.483 4.423 3.960 -0.034 0.000 0.295 78 G HA3 0.483 4.423 3.960 -0.034 0.000 0.295 78 G C -3.490 171.400 174.900 -0.015 0.000 1.369 78 G CA -0.807 44.279 45.100 -0.024 0.000 0.821 78 G HN 0.429 nan 8.290 nan 0.000 0.536 79 P HA 0.371 nan 4.420 nan 0.000 0.267 79 P C -0.378 176.919 177.300 -0.005 0.000 1.205 79 P CA 0.489 63.583 63.100 -0.011 0.000 0.765 79 P CB 1.456 33.150 31.700 -0.009 0.000 0.828 80 T N 2.690 117.240 114.554 -0.006 0.000 3.041 80 T HA 0.415 4.745 4.350 -0.034 0.000 0.321 80 T C -2.140 172.556 174.700 -0.006 0.000 1.184 80 T CA -1.732 60.366 62.100 -0.004 0.000 1.050 80 T CB 1.169 70.036 68.868 -0.002 0.000 1.159 80 T HN -0.001 nan 8.240 nan 0.000 0.469 81 P HA 0.202 nan 4.420 nan 0.000 0.218 81 P C -0.173 177.123 177.300 -0.006 0.000 1.148 81 P CA 0.689 63.785 63.100 -0.007 0.000 0.822 81 P CB 0.215 31.910 31.700 -0.008 0.000 0.784 82 A N -1.275 121.542 122.820 -0.006 0.000 2.488 82 A HA 0.453 4.752 4.320 -0.034 0.000 0.298 82 A C -0.842 176.740 177.584 -0.004 0.000 1.044 82 A CA -0.718 51.316 52.037 -0.005 0.000 0.693 82 A CB 0.807 19.804 19.000 -0.005 0.000 1.272 82 A HN -0.197 nan 8.150 nan 0.000 0.402 83 N N 0.347 119.044 118.700 -0.005 0.000 2.458 83 N HA 0.360 5.080 4.740 -0.034 0.000 0.258 83 N C -0.662 174.847 175.510 -0.003 0.000 1.219 83 N CA 0.343 53.391 53.050 -0.004 0.000 0.902 83 N CB 1.167 39.651 38.487 -0.006 0.000 1.076 83 N HN 0.385 nan 8.380 nan 0.000 0.455 84 V N 3.389 123.303 119.914 -0.000 0.000 2.577 84 V HA 0.318 4.418 4.120 -0.034 0.000 0.303 84 V C -0.206 175.889 176.094 0.002 0.000 1.042 84 V CA -0.841 61.459 62.300 0.000 0.000 0.872 84 V CB 2.026 33.850 31.823 0.001 0.000 0.998 84 V HN 0.403 nan 8.190 nan 0.000 0.423 85 I N 4.462 125.032 120.570 0.000 0.000 2.301 85 I HA 0.472 4.621 4.170 -0.034 0.000 0.292 85 I C 0.982 177.099 176.117 0.001 0.000 1.046 85 I CA 0.317 61.618 61.300 0.001 0.000 1.282 85 I CB 0.802 38.800 38.000 -0.003 0.000 1.409 85 I HN 0.715 nan 8.210 nan 0.000 0.484 86 G N 5.893 114.697 108.800 0.006 0.000 2.537 86 G HA2 0.350 4.290 3.960 -0.034 0.000 0.297 86 G HA3 0.350 4.290 3.960 -0.034 0.000 0.297 86 G C 0.925 175.828 174.900 0.006 0.000 1.310 86 G CA -0.521 44.583 45.100 0.007 0.000 1.027 86 G HN 0.569 nan 8.290 nan 0.000 0.505 87 R N 0.141 120.645 120.500 0.007 0.000 2.127 87 R HA -0.139 4.180 4.340 -0.034 0.000 0.238 87 R C 2.434 178.739 176.300 0.009 0.000 1.134 87 R CA 1.443 57.547 56.100 0.006 0.000 0.975 87 R CB -0.213 30.092 30.300 0.008 0.000 0.865 87 R HN 0.719 nan 8.270 nan 0.000 0.447 88 N N 1.369 120.077 118.700 0.014 0.000 2.149 88 N HA -0.205 4.514 4.740 -0.034 0.000 0.188 88 N C 1.631 177.151 175.510 0.016 0.000 1.019 88 N CA 1.518 54.578 53.050 0.017 0.000 0.857 88 N CB -0.350 38.151 38.487 0.023 0.000 0.997 88 N HN 0.289 nan 8.380 nan 0.000 0.426 89 L N -0.330 120.901 121.223 0.013 0.000 2.307 89 L HA 0.182 4.501 4.340 -0.034 0.000 0.211 89 L C 2.657 179.527 176.870 0.001 0.000 1.099 89 L CA 0.217 55.064 54.840 0.011 0.000 0.816 89 L CB -0.210 41.856 42.059 0.011 0.000 0.952 89 L HN 0.046 nan 8.230 nan 0.000 0.455 90 M N -0.128 119.470 119.600 -0.005 0.000 2.159 90 M HA -0.178 4.281 4.480 -0.034 0.000 0.263 90 M C 2.421 178.714 176.300 -0.011 0.000 1.063 90 M CA 2.302 57.593 55.300 -0.016 0.000 1.110 90 M CB -0.647 31.945 32.600 -0.014 0.000 1.374 90 M HN 0.408 nan 8.290 nan 0.000 0.411 91 T N -1.968 112.587 114.554 0.000 0.000 2.833 91 T HA -0.133 4.197 4.350 -0.034 0.000 0.269 91 T C 1.755 176.461 174.700 0.010 0.000 1.054 91 T CA 0.839 62.942 62.100 0.005 0.000 1.135 91 T CB -0.253 68.620 68.868 0.009 0.000 0.869 91 T HN 0.304 nan 8.240 nan 0.000 0.466 92 Q N 1.429 121.237 119.800 0.013 0.000 2.119 92 Q HA 0.098 4.417 4.340 -0.034 0.000 0.201 92 Q C 2.531 178.550 176.000 0.032 0.000 0.972 92 Q CA 1.304 57.121 55.803 0.024 0.000 0.847 92 Q CB -0.483 28.272 28.738 0.028 0.000 0.903 92 Q HN 0.880 nan 8.270 nan 0.000 0.433 93 I N -3.369 117.207 120.570 0.009 0.000 3.564 93 I HA 0.255 4.404 4.170 -0.034 0.000 0.294 93 I C 0.822 176.924 176.117 -0.026 0.000 1.289 93 I CA 0.833 62.127 61.300 -0.010 0.000 1.325 93 I CB -0.423 37.501 38.000 -0.127 0.000 1.039 93 I HN 0.185 nan 8.210 nan 0.000 0.474 94 G N 1.575 110.371 108.800 -0.007 0.000 2.182 94 G HA2 -0.302 3.637 3.960 -0.034 0.000 0.248 94 G HA3 -0.302 3.637 3.960 -0.034 0.000 0.248 94 G C 0.201 175.086 174.900 -0.025 0.000 1.042 94 G CA 0.095 45.194 45.100 -0.002 0.000 0.775 94 G HN 0.604 nan 8.290 nan 0.000 0.501 95 C N 2.117 121.393 119.300 -0.040 0.000 2.576 95 C HA 0.788 5.227 4.460 -0.034 0.000 0.401 95 C C 1.201 176.181 174.990 -0.017 0.000 1.314 95 C CA 0.716 59.709 59.018 -0.042 0.000 1.855 95 C CB -0.538 27.171 27.740 -0.052 0.000 2.537 95 C HN 1.022 nan 8.230 nan 0.000 0.578 96 T N 4.663 119.211 114.554 -0.009 0.000 2.916 96 T HA 0.615 4.944 4.350 -0.034 0.000 0.292 96 T C -0.702 174.007 174.700 0.016 0.000 1.064 96 T CA -0.830 61.272 62.100 0.004 0.000 1.011 96 T CB 1.015 69.885 68.868 0.003 0.000 1.152 96 T HN 0.597 nan 8.240 nan 0.000 0.510 97 L N 1.891 123.135 121.223 0.035 0.000 2.312 97 L HA 0.544 4.863 4.340 -0.034 0.000 0.281 97 L C -0.310 176.617 176.870 0.095 0.000 1.070 97 L CA -0.689 54.195 54.840 0.073 0.000 0.805 97 L CB 0.757 42.877 42.059 0.102 0.000 1.174 97 L HN 0.727 nan 8.230 nan 0.000 0.434 98 N N 2.975 121.753 118.700 0.130 0.000 2.310 98 N HA 0.715 5.434 4.740 -0.034 0.000 0.292 98 N C -1.191 174.454 175.510 0.225 0.000 1.049 98 N CA -0.491 52.616 53.050 0.094 0.000 0.849 98 N CB 2.007 40.518 38.487 0.040 0.000 1.532 98 N HN 0.418 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.940 119.950 -0.017 0.000 2.286 99 F HA 0.000 4.506 4.527 -0.035 0.000 0.279 99 F CA 0.000 57.989 58.000 -0.017 0.000 1.383 99 F CB 0.000 38.983 39.000 -0.028 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574