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 2fde_1_A 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 0.000 177.319 177.300 0.032 0.000 1.155 1 P CA 0.000 63.126 63.100 0.043 0.000 0.800 1 P CB 0.000 31.728 31.700 0.046 0.000 0.726 2 Q N 1.975 121.797 119.800 0.037 0.000 2.423 2 Q HA 0.373 4.714 4.340 0.001 0.000 0.235 2 Q C -0.532 175.497 176.000 0.047 0.000 1.100 2 Q CA -0.410 55.417 55.803 0.040 0.000 0.908 2 Q CB 0.017 28.782 28.738 0.046 0.000 1.312 2 Q HN 0.365 nan 8.270 nan 0.000 0.497 3 I N 3.600 124.193 120.570 0.039 0.000 2.436 3 I HA 0.043 4.213 4.170 0.001 0.000 0.289 3 I C 0.895 177.049 176.117 0.062 0.000 1.083 3 I CA -0.023 61.305 61.300 0.046 0.000 1.372 3 I CB 1.008 39.024 38.000 0.027 0.000 1.408 3 I HN 0.532 nan 8.210 nan 0.000 0.516 4 T N 6.489 121.106 114.554 0.104 0.000 2.788 4 T HA 0.382 4.732 4.350 0.001 0.000 0.287 4 T C 0.600 175.369 174.700 0.115 0.000 1.007 4 T CA -0.190 62.006 62.100 0.160 0.000 1.005 4 T CB 0.505 69.556 68.868 0.305 0.000 1.012 4 T HN 0.445 nan 8.240 nan 0.000 0.530 5 L N 2.279 123.506 121.223 0.007 0.000 3.154 5 L HA 0.308 4.648 4.340 0.001 0.000 0.266 5 L C 0.143 176.913 176.870 -0.167 0.000 1.300 5 L CA -0.309 54.472 54.840 -0.098 0.000 1.028 5 L CB 0.109 42.061 42.059 -0.178 0.000 1.412 5 L HN 0.748 nan 8.230 nan 0.000 0.564 6 W N -0.354 120.942 121.300 -0.008 0.000 3.197 6 W HA 0.183 4.843 4.660 -0.001 0.000 0.274 6 W C 0.776 177.290 176.519 -0.009 0.000 1.297 6 W CA -0.098 57.242 57.345 -0.008 0.000 1.662 6 W CB 0.365 29.822 29.460 -0.005 0.000 1.106 6 W HN 0.118 nan 8.180 nan 0.000 0.663 7 Q N 0.025 119.934 119.800 0.181 0.000 2.389 7 Q HA 0.327 4.667 4.340 0.001 0.000 0.277 7 Q C -0.270 175.762 176.000 0.053 0.000 1.082 7 Q CA -1.100 54.765 55.803 0.103 0.000 0.810 7 Q CB 1.819 30.616 28.738 0.098 0.000 1.374 7 Q HN 0.015 nan 8.270 nan 0.000 0.422 8 R N 2.271 122.789 120.500 0.029 0.000 2.537 8 R HA 0.039 4.380 4.340 0.001 0.000 0.281 8 R C -1.796 174.511 176.300 0.013 0.000 0.988 8 R CA -0.697 55.409 56.100 0.009 0.000 1.077 8 R CB -0.143 30.159 30.300 0.003 0.000 0.932 8 R HN 0.228 nan 8.270 nan 0.000 0.409 9 P HA 0.012 nan 4.420 nan 0.000 0.249 9 P C -0.706 176.595 177.300 0.002 0.000 1.737 9 P CA 0.357 63.459 63.100 0.005 0.000 1.128 9 P CB 0.117 31.814 31.700 -0.006 0.000 1.942 10 L N 3.511 124.739 121.223 0.008 0.000 2.312 10 L HA 0.536 4.876 4.340 0.001 0.000 0.281 10 L C 0.919 177.794 176.870 0.009 0.000 1.070 10 L CA -0.802 54.041 54.840 0.006 0.000 0.805 10 L CB 1.566 43.630 42.059 0.008 0.000 1.174 10 L HN 0.141 nan 8.230 nan 0.000 0.434 11 V N -0.860 119.058 119.914 0.007 0.000 3.181 11 V HA 0.572 4.692 4.120 0.001 0.000 0.308 11 V C -0.309 175.792 176.094 0.012 0.000 1.214 11 V CA -0.665 61.642 62.300 0.012 0.000 1.053 11 V CB 1.983 33.811 31.823 0.010 0.000 1.069 11 V HN 0.610 nan 8.190 nan 0.000 0.441 12 T N 3.556 118.121 114.554 0.018 0.000 2.744 12 T HA 0.671 5.021 4.350 0.001 0.000 0.291 12 T C -0.054 174.657 174.700 0.019 0.000 0.957 12 T CA -0.004 62.106 62.100 0.016 0.000 1.002 12 T CB 0.147 69.026 68.868 0.018 0.000 0.919 12 T HN 0.862 nan 8.240 nan 0.000 0.468 13 I N 0.510 121.087 120.570 0.012 0.000 2.863 13 I HA 0.763 4.934 4.170 0.001 0.000 0.311 13 I C -0.478 175.643 176.117 0.007 0.000 1.026 13 I CA -1.158 60.149 61.300 0.012 0.000 1.077 13 I CB 1.981 39.985 38.000 0.006 0.000 1.262 13 I HN 0.361 nan 8.210 nan 0.000 0.461 14 K N 5.209 125.613 120.400 0.007 0.000 2.613 14 K HA 0.598 4.918 4.320 0.001 0.000 0.248 14 K C -2.083 174.514 176.600 -0.004 0.000 0.959 14 K CA -0.549 55.739 56.287 0.001 0.000 0.855 14 K CB 2.014 34.517 32.500 0.004 0.000 1.143 14 K HN 0.865 nan 8.250 nan 0.000 0.437 15 I N 1.991 122.553 120.570 -0.013 0.000 2.769 15 I HA 0.455 4.626 4.170 0.001 0.000 0.298 15 I C 0.435 176.532 176.117 -0.033 0.000 1.128 15 I CA 0.048 61.334 61.300 -0.024 0.000 1.031 15 I CB 2.006 39.986 38.000 -0.032 0.000 1.235 15 I HN 0.865 nan 8.210 nan 0.000 0.423 16 G N 4.375 113.151 108.800 -0.039 0.000 2.249 16 G HA2 -0.165 3.796 3.960 0.001 0.000 0.273 16 G HA3 -0.165 3.796 3.960 0.001 0.000 0.273 16 G C 1.026 175.910 174.900 -0.026 0.000 1.036 16 G CA 0.494 45.569 45.100 -0.042 0.000 0.824 16 G HN 2.096 nan 8.290 nan 0.000 0.504 17 G N -2.024 106.766 108.800 -0.017 0.000 2.175 17 G HA2 -0.256 3.704 3.960 0.001 0.000 0.265 17 G HA3 -0.256 3.704 3.960 0.001 0.000 0.265 17 G C 0.251 175.145 174.900 -0.011 0.000 0.979 17 G CA 1.456 46.549 45.100 -0.011 0.000 0.663 17 G HN 1.240 nan 8.290 nan 0.000 0.533 18 Q N -0.879 118.913 119.800 -0.014 0.000 2.348 18 Q HA 0.760 5.100 4.340 0.001 0.000 0.271 18 Q C 0.057 176.052 176.000 -0.010 0.000 1.067 18 Q CA -0.909 54.887 55.803 -0.012 0.000 0.839 18 Q CB 1.934 30.663 28.738 -0.016 0.000 1.354 18 Q HN 0.291 nan 8.270 nan 0.000 0.447 19 L N 1.524 122.743 121.223 -0.006 0.000 2.309 19 L HA 0.611 4.951 4.340 0.001 0.000 0.282 19 L C -0.414 176.454 176.870 -0.004 0.000 1.036 19 L CA -0.587 54.251 54.840 -0.004 0.000 0.806 19 L CB 1.182 43.241 42.059 -0.001 0.000 1.220 19 L HN 0.483 nan 8.230 nan 0.000 0.429 20 K N 1.153 121.551 120.400 -0.003 0.000 2.495 20 K HA 0.439 4.760 4.320 0.001 0.000 0.268 20 K C -1.381 175.218 176.600 -0.001 0.000 1.008 20 K CA -0.770 55.515 56.287 -0.004 0.000 0.882 20 K CB 2.534 35.029 32.500 -0.008 0.000 1.443 20 K HN 0.410 nan 8.250 nan 0.000 0.447 21 E N 0.693 120.892 120.200 -0.001 0.000 2.129 21 E HA 0.590 4.941 4.350 0.001 0.000 0.268 21 E C -1.525 175.074 176.600 -0.002 0.000 0.900 21 E CA -0.562 55.838 56.400 0.001 0.000 0.755 21 E CB 1.480 31.181 29.700 0.001 0.000 1.117 21 E HN 0.577 nan 8.360 nan 0.000 0.410 22 A N 3.541 126.361 122.820 -0.001 0.000 2.350 22 A HA 0.639 4.960 4.320 0.001 0.000 0.318 22 A C -1.458 176.122 177.584 -0.005 0.000 1.132 22 A CA -0.730 51.304 52.037 -0.005 0.000 0.811 22 A CB 1.072 20.069 19.000 -0.005 0.000 1.313 22 A HN 0.562 nan 8.150 nan 0.000 0.454 23 L N 0.593 121.810 121.223 -0.009 0.000 2.307 23 L HA 0.519 4.860 4.340 0.001 0.000 0.282 23 L C -0.770 176.091 176.870 -0.015 0.000 1.051 23 L CA -0.240 54.593 54.840 -0.012 0.000 0.804 23 L CB 1.016 43.066 42.059 -0.015 0.000 1.197 23 L HN 0.591 nan 8.230 nan 0.000 0.431 24 L N 4.976 126.190 121.223 -0.016 0.000 2.283 24 L HA 0.304 4.645 4.340 0.001 0.000 0.287 24 L C -0.420 176.435 176.870 -0.026 0.000 1.073 24 L CA -0.019 54.808 54.840 -0.021 0.000 0.822 24 L CB 0.459 42.505 42.059 -0.022 0.000 1.186 24 L HN 0.581 nan 8.230 nan 0.000 0.436 25 D N 2.240 122.624 120.400 -0.026 0.000 2.453 25 D HA 0.111 4.751 4.640 0.001 0.000 0.238 25 D C 1.117 177.398 176.300 -0.031 0.000 1.088 25 D CA -0.241 53.740 54.000 -0.031 0.000 0.854 25 D CB 1.778 42.559 40.800 -0.031 0.000 1.076 25 D HN 0.597 nan 8.370 nan 0.000 0.533 26 T N 0.051 114.584 114.554 -0.035 0.000 2.904 26 T HA -0.002 4.349 4.350 0.001 0.000 0.267 26 T C 1.581 176.260 174.700 -0.034 0.000 1.059 26 T CA 0.605 62.685 62.100 -0.033 0.000 1.137 26 T CB -0.004 68.842 68.868 -0.037 0.000 0.879 26 T HN 0.325 nan 8.240 nan 0.000 0.467 27 G N 0.905 109.681 108.800 -0.041 0.000 3.424 27 G HA2 0.539 4.500 3.960 0.001 0.000 0.263 27 G HA3 0.539 4.500 3.960 0.001 0.000 0.263 27 G C 0.100 174.976 174.900 -0.040 0.000 1.310 27 G CA -0.108 44.967 45.100 -0.042 0.000 1.089 27 G HN 0.820 nan 8.290 nan 0.000 0.534 28 A N 0.110 122.910 122.820 -0.033 0.000 2.375 28 A HA 0.538 4.859 4.320 0.001 0.000 0.291 28 A C 0.495 178.065 177.584 -0.024 0.000 1.160 28 A CA -0.551 51.467 52.037 -0.032 0.000 0.747 28 A CB 1.088 20.070 19.000 -0.030 0.000 1.170 28 A HN 0.073 nan 8.150 nan 0.000 0.458 29 D N 0.875 121.260 120.400 -0.023 0.000 2.144 29 D HA -0.045 4.595 4.640 0.001 0.000 0.200 29 D C -0.001 176.293 176.300 -0.009 0.000 0.978 29 D CA 1.618 55.609 54.000 -0.015 0.000 0.833 29 D CB 0.320 41.112 40.800 -0.014 0.000 0.961 29 D HN 0.603 nan 8.370 nan 0.000 0.470 30 D N -0.682 119.711 120.400 -0.011 0.000 2.423 30 D HA 0.264 4.904 4.640 0.001 0.000 0.235 30 D C -0.376 175.921 176.300 -0.004 0.000 1.011 30 D CA -0.320 53.679 54.000 -0.003 0.000 0.963 30 D CB 1.743 42.544 40.800 0.001 0.000 1.349 30 D HN -0.263 nan 8.370 nan 0.000 0.508 31 T N 0.607 115.164 114.554 0.005 0.000 2.771 31 T HA 0.468 4.818 4.350 0.001 0.000 0.291 31 T C -0.119 174.586 174.700 0.009 0.000 0.954 31 T CA -0.459 61.644 62.100 0.005 0.000 1.045 31 T CB 0.808 69.683 68.868 0.011 0.000 0.917 31 T HN 0.051 nan 8.240 nan 0.000 0.484 32 V N 5.053 124.967 119.914 0.001 0.000 2.638 32 V HA 0.574 4.694 4.120 0.001 0.000 0.306 32 V C -0.532 175.561 176.094 -0.002 0.000 1.052 32 V CA -0.966 61.334 62.300 0.002 0.000 0.885 32 V CB 1.597 33.414 31.823 -0.009 0.000 0.999 32 V HN 0.715 nan 8.190 nan 0.000 0.424 33 L N 2.640 123.864 121.223 0.001 0.000 2.362 33 L HA 0.605 4.945 4.340 0.001 0.000 0.271 33 L C 0.432 177.298 176.870 -0.008 0.000 1.002 33 L CA -0.761 54.075 54.840 -0.006 0.000 0.818 33 L CB 2.085 44.137 42.059 -0.012 0.000 1.298 33 L HN 0.628 nan 8.230 nan 0.000 0.420 34 E N 0.776 120.969 120.200 -0.011 0.000 2.468 34 E HA -0.062 4.288 4.350 0.001 0.000 0.263 34 E C -0.374 176.219 176.600 -0.012 0.000 1.192 34 E CA -0.193 56.200 56.400 -0.012 0.000 1.016 34 E CB 0.468 30.161 29.700 -0.011 0.000 0.980 34 E HN 0.389 nan 8.360 nan 0.000 0.467 35 E N 1.201 121.394 120.200 -0.012 0.000 2.502 35 E HA 0.019 4.370 4.350 0.001 0.000 0.261 35 E C -0.463 176.129 176.600 -0.012 0.000 0.974 35 E CA 0.732 57.126 56.400 -0.011 0.000 0.936 35 E CB 0.171 29.865 29.700 -0.010 0.000 0.926 35 E HN 0.456 nan 8.360 nan 0.000 0.459 36 M N 0.692 120.283 119.600 -0.015 0.000 2.694 36 M HA 0.370 4.850 4.480 0.001 0.000 0.276 36 M C -1.190 175.093 176.300 -0.028 0.000 1.167 36 M CA -0.765 54.520 55.300 -0.023 0.000 0.849 36 M CB 1.440 34.017 32.600 -0.038 0.000 1.705 36 M HN 0.114 nan 8.290 nan 0.000 0.504 37 S N 1.992 117.679 115.700 -0.022 0.000 2.465 37 S HA 0.579 5.050 4.470 0.001 0.000 0.280 37 S C -0.797 173.766 174.600 -0.061 0.000 1.232 37 S CA -0.399 57.793 58.200 -0.014 0.000 1.066 37 S CB 0.048 63.246 63.200 -0.003 0.000 0.929 37 S HN 0.483 nan 8.310 nan 0.000 0.494 38 L N 6.518 127.691 121.223 -0.082 0.000 2.476 38 L HA 0.547 4.887 4.340 0.001 0.000 0.269 38 L C -2.371 174.451 176.870 -0.080 0.000 0.965 38 L CA -1.484 53.231 54.840 -0.207 0.000 0.845 38 L CB 1.818 43.520 42.059 -0.595 0.000 1.259 38 L HN 0.370 nan 8.230 nan 0.000 0.403 39 P HA 0.683 nan 4.420 nan 0.000 0.281 39 P C -0.230 177.143 177.300 0.122 0.000 1.249 39 P CA 0.035 63.170 63.100 0.058 0.000 0.810 39 P CB 1.509 33.225 31.700 0.026 0.000 1.008 40 G N 0.969 109.859 108.800 0.150 0.000 2.612 40 G HA2 -0.047 3.913 3.960 0.001 0.000 0.686 40 G HA3 -0.047 3.913 3.960 0.001 0.000 0.686 40 G C -0.346 174.662 174.900 0.179 0.000 1.274 40 G CA -0.435 44.759 45.100 0.156 0.000 0.849 40 G HN 0.968 nan 8.290 nan 0.000 0.595 41 R N -0.228 120.293 120.500 0.034 0.000 2.840 41 R HA 0.690 5.030 4.340 0.001 0.000 0.282 41 R C 0.679 176.900 176.300 -0.131 0.000 1.133 41 R CA 0.370 56.365 56.100 -0.175 0.000 1.208 41 R CB 0.623 30.817 30.300 -0.177 0.000 1.160 41 R HN 1.498 nan 8.270 nan 0.000 0.576 42 W N -2.067 119.091 121.300 -0.236 0.000 2.895 42 W HA 0.517 5.177 4.660 0.000 0.000 0.377 42 W C -1.876 174.484 176.519 -0.266 0.000 1.191 42 W CA -1.270 55.787 57.345 -0.480 0.000 1.179 42 W CB 1.075 29.898 29.460 -1.061 0.000 1.469 42 W HN 0.447 nan 8.180 nan 0.000 0.577 43 K N 1.010 121.663 120.400 0.421 0.000 2.535 43 K HA 0.400 4.721 4.320 0.001 0.000 0.251 43 K C -2.823 173.879 176.600 0.170 0.000 0.942 43 K CA -1.652 54.850 56.287 0.358 0.000 0.798 43 K CB 3.009 35.587 32.500 0.131 0.000 1.267 43 K HN -0.130 nan 8.250 nan 0.000 0.434 44 P HA 0.049 nan 4.420 nan 0.000 0.269 44 P C -1.294 175.998 177.300 -0.013 0.000 1.215 44 P CA -0.159 62.913 63.100 -0.046 0.000 0.780 44 P CB 0.522 32.222 31.700 -0.000 0.000 0.898 45 K N 1.539 121.917 120.400 -0.036 0.000 2.610 45 K HA 0.393 4.713 4.320 0.001 0.000 0.267 45 K C -1.695 174.912 176.600 0.013 0.000 0.943 45 K CA -0.502 55.785 56.287 0.001 0.000 0.862 45 K CB 0.961 33.466 32.500 0.007 0.000 1.376 45 K HN 0.308 nan 8.250 nan 0.000 0.412 46 M N 4.992 124.624 119.600 0.053 0.000 2.404 46 M HA 0.550 5.030 4.480 0.001 0.000 0.338 46 M C -0.265 176.124 176.300 0.149 0.000 1.150 46 M CA -0.961 54.406 55.300 0.111 0.000 1.016 46 M CB 1.585 34.274 32.600 0.149 0.000 1.672 46 M HN 0.587 nan 8.290 nan 0.000 0.448 47 I N -1.120 119.522 120.570 0.119 0.000 2.828 47 I HA 0.970 5.141 4.170 0.001 0.000 0.302 47 I C -0.506 175.489 176.117 -0.203 0.000 1.101 47 I CA -0.792 60.513 61.300 0.009 0.000 1.031 47 I CB 2.293 40.275 38.000 -0.031 0.000 1.231 47 I HN 0.665 nan 8.210 nan 0.000 0.427 48 G N 2.626 111.130 108.800 -0.492 0.000 2.368 48 G HA2 0.652 4.612 3.960 0.001 0.000 0.320 48 G HA3 0.652 4.612 3.960 0.001 0.000 0.320 48 G C -0.329 174.277 174.900 -0.490 0.000 1.158 48 G CA -0.456 44.052 45.100 -0.986 0.000 0.912 48 G HN 1.059 nan 8.290 nan 0.000 0.456 49 G N 0.580 109.151 108.800 -0.383 0.000 2.857 49 G HA2 0.405 4.366 3.960 0.001 0.000 0.217 49 G HA3 0.405 4.366 3.960 0.001 0.000 0.217 49 G C 0.832 175.624 174.900 -0.180 0.000 1.357 49 G CA -0.633 44.340 45.100 -0.212 0.000 1.033 49 G HN 0.599 nan 8.290 nan 0.000 0.571 50 I N -0.225 120.278 120.570 -0.112 0.000 2.761 50 I HA 0.104 4.275 4.170 0.001 0.000 0.261 50 I C 2.223 178.303 176.117 -0.061 0.000 1.198 50 I CA 1.232 62.484 61.300 -0.080 0.000 1.482 50 I CB 0.130 38.094 38.000 -0.059 0.000 1.100 50 I HN 0.495 nan 8.210 nan 0.000 0.445 51 G N -0.124 108.640 108.800 -0.059 0.000 2.744 51 G HA2 0.440 4.400 3.960 0.001 0.000 0.211 51 G HA3 0.440 4.400 3.960 0.001 0.000 0.211 51 G C 0.657 175.553 174.900 -0.007 0.000 1.146 51 G CA 0.613 45.696 45.100 -0.028 0.000 0.787 51 G HN 0.577 nan 8.290 nan 0.000 0.534 52 G N -1.017 107.760 108.800 -0.038 0.000 2.534 52 G HA2 0.342 4.302 3.960 0.001 0.000 0.142 52 G HA3 0.342 4.302 3.960 0.001 0.000 0.142 52 G C -1.535 173.329 174.900 -0.059 0.000 1.178 52 G CA -0.921 44.214 45.100 0.059 0.000 1.037 52 G HN 0.105 nan 8.290 nan 0.000 0.474 53 F N 0.757 120.699 119.950 -0.013 0.000 2.593 53 F HA 0.827 5.355 4.527 0.001 0.000 0.320 53 F C 0.382 176.171 175.800 -0.018 0.000 1.060 53 F CA -0.808 57.183 58.000 -0.015 0.000 0.940 53 F CB 2.411 41.403 39.000 -0.014 0.000 1.268 53 F HN 0.607 nan 8.300 nan 0.000 0.475 54 I N -0.924 119.737 120.570 0.151 0.000 2.802 54 I HA 0.574 4.745 4.170 0.001 0.000 0.298 54 I C -1.788 174.368 176.117 0.064 0.000 1.176 54 I CA -1.094 60.250 61.300 0.074 0.000 1.025 54 I CB 2.510 40.521 38.000 0.018 0.000 1.243 54 I HN 0.454 nan 8.210 nan 0.000 0.424 55 K N 4.856 125.271 120.400 0.026 0.000 2.234 55 K HA 0.651 4.971 4.320 0.001 0.000 0.277 55 K C -0.594 175.979 176.600 -0.044 0.000 1.038 55 K CA -0.716 55.568 56.287 -0.005 0.000 0.888 55 K CB 2.039 34.526 32.500 -0.022 0.000 1.091 55 K HN 0.583 nan 8.250 nan 0.000 0.467 56 V N -0.225 119.656 119.914 -0.056 0.000 3.001 56 V HA 0.559 4.680 4.120 0.001 0.000 0.314 56 V C -0.542 175.464 176.094 -0.148 0.000 1.099 56 V CA -1.347 60.903 62.300 -0.083 0.000 0.989 56 V CB 1.828 33.629 31.823 -0.036 0.000 1.040 56 V HN 0.661 nan 8.190 nan 0.000 0.434 57 R N 1.771 122.146 120.500 -0.207 0.000 2.410 57 R HA 0.470 4.811 4.340 0.001 0.000 0.288 57 R C -0.551 175.649 176.300 -0.166 0.000 1.051 57 R CA -0.442 55.433 56.100 -0.375 0.000 1.021 57 R CB 1.285 31.200 30.300 -0.642 0.000 1.032 57 R HN 0.903 nan 8.270 nan 0.000 0.481 58 Q N 2.971 122.667 119.800 -0.174 0.000 2.341 58 Q HA 0.243 4.583 4.340 0.001 0.000 0.268 58 Q C -1.628 174.332 176.000 -0.066 0.000 1.013 58 Q CA -0.552 55.233 55.803 -0.030 0.000 0.798 58 Q CB 0.942 29.686 28.738 0.010 0.000 1.253 58 Q HN 0.518 nan 8.270 nan 0.000 0.457 59 Y N 1.967 122.331 120.300 0.108 0.000 2.360 59 Y HA 0.369 4.920 4.550 0.001 0.000 0.337 59 Y C -0.271 175.675 175.900 0.077 0.000 1.039 59 Y CA -0.653 57.520 58.100 0.121 0.000 1.109 59 Y CB 1.553 40.079 38.460 0.111 0.000 1.201 59 Y HN 0.556 nan 8.280 nan 0.000 0.458 60 D N 2.320 122.845 120.400 0.209 0.000 2.252 60 D HA 0.233 4.873 4.640 0.001 0.000 0.245 60 D C -0.578 175.789 176.300 0.111 0.000 1.009 60 D CA -0.558 53.519 54.000 0.128 0.000 0.870 60 D CB 1.638 42.489 40.800 0.084 0.000 1.251 60 D HN 0.596 nan 8.370 nan 0.000 0.460 61 Q N 0.119 119.967 119.800 0.080 0.000 2.463 61 Q HA -0.159 4.181 4.340 0.001 0.000 0.299 61 Q C -0.593 175.444 176.000 0.062 0.000 1.353 61 Q CA 0.407 56.247 55.803 0.061 0.000 0.828 61 Q CB -0.850 27.918 28.738 0.051 0.000 1.157 61 Q HN 0.381 nan 8.270 nan 0.000 0.436 62 I N 1.659 122.268 120.570 0.064 0.000 2.307 62 I HA 0.185 4.356 4.170 0.001 0.000 0.289 62 I C 0.363 176.494 176.117 0.025 0.000 1.021 62 I CA -0.953 60.373 61.300 0.043 0.000 1.224 62 I CB 0.838 38.861 38.000 0.038 0.000 1.376 62 I HN 0.280 nan 8.210 nan 0.000 0.470 63 L N 8.889 130.122 121.223 0.018 0.000 2.525 63 L HA 0.309 4.650 4.340 0.001 0.000 0.278 63 L C -0.383 176.492 176.870 0.008 0.000 1.218 63 L CA 0.897 55.745 54.840 0.015 0.000 0.878 63 L CB 0.241 42.308 42.059 0.012 0.000 1.127 63 L HN 0.580 nan 8.230 nan 0.000 0.492 64 I N 3.459 124.038 120.570 0.014 0.000 2.827 64 I HA 0.419 4.589 4.170 0.001 0.000 0.298 64 I C -1.320 174.810 176.117 0.022 0.000 1.235 64 I CA -0.545 60.761 61.300 0.011 0.000 1.021 64 I CB 1.993 39.998 38.000 0.009 0.000 1.259 64 I HN 0.678 nan 8.210 nan 0.000 0.427 65 E N 6.906 127.119 120.200 0.022 0.000 2.165 65 E HA 0.527 4.877 4.350 0.001 0.000 0.266 65 E C -1.333 175.292 176.600 0.041 0.000 0.889 65 E CA -0.681 55.741 56.400 0.037 0.000 0.756 65 E CB 2.200 31.918 29.700 0.030 0.000 1.131 65 E HN 0.431 nan 8.360 nan 0.000 0.411 66 I N 2.405 123.012 120.570 0.062 0.000 2.382 66 I HA 0.141 4.311 4.170 0.001 0.000 0.286 66 I C 0.292 176.465 176.117 0.093 0.000 1.002 66 I CA -0.794 60.535 61.300 0.049 0.000 1.135 66 I CB 1.465 39.475 38.000 0.017 0.000 1.288 66 I HN 0.703 nan 8.210 nan 0.000 0.448 67 C N 5.948 125.296 119.300 0.079 0.000 4.028 67 C HA -0.197 4.264 4.460 0.001 0.000 0.300 67 C C 1.648 176.758 174.990 0.199 0.000 1.399 67 C CA 0.916 60.001 59.018 0.111 0.000 2.051 67 C CB -2.264 25.530 27.740 0.090 0.000 1.318 67 C HN 1.342 nan 8.230 nan 0.000 0.696 68 G N -0.622 108.252 108.800 0.124 0.000 2.241 68 G HA2 -0.219 3.742 3.960 0.001 0.000 0.244 68 G HA3 -0.219 3.742 3.960 0.001 0.000 0.244 68 G C -0.066 174.833 174.900 -0.003 0.000 0.998 68 G CA 0.513 45.642 45.100 0.048 0.000 0.621 68 G HN 1.021 nan 8.290 nan 0.000 0.519 69 H N 1.606 120.678 119.070 0.004 0.000 2.562 69 H HA 0.377 4.933 4.556 -0.000 0.000 0.314 69 H C 0.184 175.515 175.328 0.005 0.000 1.079 69 H CA -0.355 55.696 56.048 0.005 0.000 1.349 69 H CB 0.883 30.648 29.762 0.006 0.000 1.432 69 H HN 0.255 nan 8.280 nan 0.000 0.479 70 K N 1.861 122.316 120.400 0.092 0.000 2.270 70 K HA 0.570 4.890 4.320 0.001 0.000 0.276 70 K C -0.399 176.239 176.600 0.063 0.000 1.023 70 K CA -0.416 55.906 56.287 0.058 0.000 0.955 70 K CB 1.171 33.688 32.500 0.029 0.000 0.975 70 K HN 0.634 nan 8.250 nan 0.000 0.471 71 A N 2.723 125.571 122.820 0.046 0.000 2.594 71 A HA 0.636 4.957 4.320 0.001 0.000 0.295 71 A C -1.634 175.967 177.584 0.029 0.000 1.071 71 A CA -0.778 51.282 52.037 0.038 0.000 0.685 71 A CB 1.286 20.308 19.000 0.036 0.000 1.285 71 A HN 0.765 nan 8.150 nan 0.000 0.405 72 I N 1.274 121.860 120.570 0.028 0.000 2.478 72 I HA 0.732 4.902 4.170 0.001 0.000 0.287 72 I C 0.005 176.140 176.117 0.031 0.000 1.042 72 I CA 0.110 61.426 61.300 0.028 0.000 1.067 72 I CB 1.627 39.643 38.000 0.027 0.000 1.233 72 I HN 1.101 nan 8.210 nan 0.000 0.431 73 G N 4.065 112.887 108.800 0.036 0.000 2.664 73 G HA2 0.351 4.311 3.960 0.001 0.000 0.303 73 G HA3 0.351 4.311 3.960 0.001 0.000 0.303 73 G C -1.352 173.581 174.900 0.055 0.000 1.243 73 G CA -0.412 44.712 45.100 0.040 0.000 0.826 73 G HN 0.386 nan 8.290 nan 0.000 0.498 74 T N 0.641 115.229 114.554 0.056 0.000 2.780 74 T HA 0.542 4.893 4.350 0.001 0.000 0.294 74 T C -0.274 174.473 174.700 0.078 0.000 0.949 74 T CA -0.054 62.091 62.100 0.076 0.000 1.074 74 T CB 1.270 70.176 68.868 0.063 0.000 0.910 74 T HN 0.442 nan 8.240 nan 0.000 0.501 75 V N 5.212 125.196 119.914 0.117 0.000 2.555 75 V HA 0.505 4.626 4.120 0.001 0.000 0.302 75 V C -0.307 175.884 176.094 0.162 0.000 1.038 75 V CA -0.947 61.416 62.300 0.105 0.000 0.887 75 V CB 1.730 33.595 31.823 0.071 0.000 0.991 75 V HN 0.717 nan 8.190 nan 0.000 0.434 76 L N 4.813 126.100 121.223 0.107 0.000 2.313 76 L HA 0.678 5.018 4.340 0.001 0.000 0.283 76 L C -0.740 176.182 176.870 0.086 0.000 1.013 76 L CA -0.816 54.087 54.840 0.105 0.000 0.816 76 L CB 1.854 43.942 42.059 0.047 0.000 1.236 76 L HN 0.348 nan 8.230 nan 0.000 0.419 77 V N 1.921 121.906 119.914 0.119 0.000 2.435 77 V HA 0.953 5.074 4.120 0.001 0.000 0.290 77 V C 0.473 176.571 176.094 0.007 0.000 1.030 77 V CA -0.250 62.090 62.300 0.067 0.000 0.881 77 V CB 1.155 33.050 31.823 0.119 0.000 0.983 77 V HN 1.006 nan 8.190 nan 0.000 0.445 78 G N 4.366 113.161 108.800 -0.010 0.000 2.428 78 G HA2 0.433 4.393 3.960 0.001 0.000 0.304 78 G HA3 0.433 4.393 3.960 0.001 0.000 0.304 78 G C -2.896 171.991 174.900 -0.021 0.000 1.303 78 G CA -0.444 44.640 45.100 -0.028 0.000 0.825 78 G HN 0.397 nan 8.290 nan 0.000 0.484 79 P HA 0.071 nan 4.420 nan 0.000 0.299 79 P C 0.562 177.853 177.300 -0.015 0.000 1.515 79 P CA 0.570 63.661 63.100 -0.016 0.000 0.770 79 P CB -0.570 31.122 31.700 -0.014 0.000 1.614 80 T N 2.169 116.713 114.554 -0.017 0.000 2.834 80 T HA 0.160 4.510 4.350 0.001 0.000 0.298 80 T C -0.891 173.799 174.700 -0.017 0.000 0.966 80 T CA -1.710 60.378 62.100 -0.019 0.000 1.141 80 T CB 0.529 69.385 68.868 -0.020 0.000 0.905 80 T HN 0.054 nan 8.240 nan 0.000 0.535 81 P HA -0.003 nan 4.420 nan 0.000 0.223 81 P C -0.005 177.287 177.300 -0.014 0.000 1.144 81 P CA 0.600 63.691 63.100 -0.015 0.000 0.783 81 P CB 0.157 31.848 31.700 -0.016 0.000 0.771 82 V N -0.489 119.415 119.914 -0.016 0.000 3.114 82 V HA 0.267 4.387 4.120 0.001 0.000 0.308 82 V C -0.193 175.893 176.094 -0.014 0.000 1.168 82 V CA -1.081 61.211 62.300 -0.014 0.000 1.015 82 V CB 2.098 33.912 31.823 -0.015 0.000 1.050 82 V HN -0.136 nan 8.190 nan 0.000 0.433 83 N N 2.265 120.958 118.700 -0.012 0.000 2.497 83 N HA 0.539 5.279 4.740 0.001 0.000 0.271 83 N C -0.924 174.578 175.510 -0.012 0.000 1.142 83 N CA 0.142 53.185 53.050 -0.011 0.000 0.965 83 N CB 1.151 39.632 38.487 -0.009 0.000 1.077 83 N HN 0.524 nan 8.380 nan 0.000 0.462 84 I N 2.972 123.535 120.570 -0.013 0.000 2.498 84 I HA 0.334 4.504 4.170 0.001 0.000 0.290 84 I C -0.359 175.751 176.117 -0.011 0.000 1.032 84 I CA -0.745 60.547 61.300 -0.015 0.000 1.073 84 I CB 1.994 39.982 38.000 -0.020 0.000 1.251 84 I HN 0.138 nan 8.210 nan 0.000 0.426 85 I N 4.793 125.355 120.570 -0.013 0.000 2.321 85 I HA 0.424 4.594 4.170 0.001 0.000 0.291 85 I C 0.746 176.855 176.117 -0.014 0.000 0.998 85 I CA -0.025 61.268 61.300 -0.011 0.000 1.227 85 I CB 0.991 38.983 38.000 -0.013 0.000 1.368 85 I HN 0.640 nan 8.210 nan 0.000 0.466 86 G N 5.230 114.024 108.800 -0.010 0.000 2.491 86 G HA2 0.409 4.370 3.960 0.001 0.000 0.327 86 G HA3 0.409 4.370 3.960 0.001 0.000 0.327 86 G C 0.838 175.732 174.900 -0.011 0.000 1.189 86 G CA -0.592 44.500 45.100 -0.012 0.000 0.956 86 G HN 0.610 nan 8.290 nan 0.000 0.491 87 R N 0.234 120.727 120.500 -0.012 0.000 2.185 87 R HA -0.188 4.153 4.340 0.001 0.000 0.247 87 R C 2.337 178.635 176.300 -0.004 0.000 1.159 87 R CA 1.574 57.668 56.100 -0.010 0.000 0.988 87 R CB -0.156 30.138 30.300 -0.009 0.000 0.871 87 R HN 0.739 nan 8.270 nan 0.000 0.458 88 N N 0.884 119.584 118.700 -0.000 0.000 2.205 88 N HA -0.190 4.550 4.740 0.001 0.000 0.186 88 N C 1.429 176.943 175.510 0.006 0.000 1.015 88 N CA 1.415 54.469 53.050 0.006 0.000 0.862 88 N CB -0.046 38.447 38.487 0.011 0.000 0.986 88 N HN 0.177 nan 8.380 nan 0.000 0.429 89 L N 0.604 121.828 121.223 0.002 0.000 2.269 89 L HA 0.288 4.629 4.340 0.001 0.000 0.200 89 L C 2.566 179.431 176.870 -0.008 0.000 1.069 89 L CA 0.404 55.245 54.840 0.002 0.000 0.804 89 L CB -0.799 41.262 42.059 0.003 0.000 0.987 89 L HN 0.010 nan 8.230 nan 0.000 0.468 90 L N -0.289 120.924 121.223 -0.016 0.000 2.064 90 L HA -0.320 4.020 4.340 0.001 0.000 0.216 90 L C 2.461 179.316 176.870 -0.025 0.000 1.077 90 L CA 2.136 56.959 54.840 -0.028 0.000 0.766 90 L CB -1.287 40.757 42.059 -0.026 0.000 0.890 90 L HN 0.497 nan 8.230 nan 0.000 0.435 91 T N -3.750 110.797 114.554 -0.012 0.000 2.929 91 T HA -0.210 4.140 4.350 0.001 0.000 0.271 91 T C 1.692 176.390 174.700 -0.003 0.000 1.085 91 T CA 0.932 63.028 62.100 -0.007 0.000 1.125 91 T CB -0.181 68.687 68.868 -0.000 0.000 0.874 91 T HN 0.402 nan 8.240 nan 0.000 0.494 92 Q N 0.592 120.391 119.800 -0.002 0.000 2.378 92 Q HA 0.187 4.528 4.340 0.001 0.000 0.205 92 Q C 1.857 177.863 176.000 0.010 0.000 0.954 92 Q CA 0.873 56.681 55.803 0.009 0.000 0.901 92 Q CB -0.083 28.663 28.738 0.014 0.000 0.981 92 Q HN 0.873 nan 8.270 nan 0.000 0.483 93 I N -5.286 115.271 120.570 -0.020 0.000 3.936 93 I HA 0.447 4.617 4.170 0.001 0.000 0.330 93 I C 0.780 176.851 176.117 -0.078 0.000 1.509 93 I CA 0.075 61.343 61.300 -0.053 0.000 1.126 93 I CB 0.420 38.324 38.000 -0.160 0.000 1.115 93 I HN 0.031 nan 8.210 nan 0.000 0.424 94 G N 1.521 110.301 108.800 -0.033 0.000 2.168 94 G HA2 -0.332 3.629 3.960 0.001 0.000 0.257 94 G HA3 -0.332 3.629 3.960 0.001 0.000 0.257 94 G C 0.365 175.242 174.900 -0.039 0.000 0.997 94 G CA 0.231 45.316 45.100 -0.024 0.000 0.708 94 G HN 0.614 nan 8.290 nan 0.000 0.520 95 C N 1.716 120.982 119.300 -0.058 0.000 2.653 95 C HA 0.709 5.169 4.460 0.001 0.000 0.421 95 C C 1.198 176.174 174.990 -0.023 0.000 1.334 95 C CA 1.026 60.013 59.018 -0.051 0.000 1.885 95 C CB -0.388 27.315 27.740 -0.062 0.000 2.645 95 C HN 1.219 nan 8.230 nan 0.000 0.601 96 T N 5.190 119.738 114.554 -0.010 0.000 2.843 96 T HA 0.535 4.886 4.350 0.001 0.000 0.302 96 T C -0.879 173.834 174.700 0.022 0.000 1.232 96 T CA -0.943 61.161 62.100 0.007 0.000 1.009 96 T CB 0.824 69.700 68.868 0.013 0.000 1.254 96 T HN 0.435 nan 8.240 nan 0.000 0.504 97 L N 1.651 122.899 121.223 0.042 0.000 2.454 97 L HA 0.757 5.097 4.340 0.001 0.000 0.256 97 L C 0.161 177.104 176.870 0.121 0.000 1.136 97 L CA 0.021 54.906 54.840 0.074 0.000 0.804 97 L CB 1.093 43.202 42.059 0.084 0.000 1.181 97 L HN 1.091 nan 8.230 nan 0.000 0.469 98 N N 0.689 119.508 118.700 0.198 0.000 2.827 98 N HA 0.537 5.278 4.740 0.001 0.000 0.248 98 N C -1.367 174.334 175.510 0.319 0.000 1.074 98 N CA -0.380 52.783 53.050 0.188 0.000 1.042 98 N CB 1.113 39.649 38.487 0.081 0.000 1.684 98 N HN 0.375 nan 8.380 nan 0.000 0.542 99 F N 0.000 119.944 119.950 -0.010 0.000 2.286 99 F HA 0.000 4.529 4.527 0.003 0.000 0.279 99 F CA 0.000 57.994 58.000 -0.010 0.000 1.383 99 F CB 0.000 38.986 39.000 -0.023 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574