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 1htf_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 0.000 177.308 177.300 0.013 0.000 1.155 1 P CA 0.000 63.114 63.100 0.023 0.000 0.800 1 P CB 0.000 31.714 31.700 0.024 0.000 0.726 2 Q N 0.910 120.723 119.800 0.022 0.000 2.360 2 Q HA 0.507 4.858 4.340 0.018 0.000 0.254 2 Q C -0.801 175.218 176.000 0.031 0.000 0.975 2 Q CA -0.376 55.442 55.803 0.026 0.000 0.912 2 Q CB 0.396 29.154 28.738 0.033 0.000 1.212 2 Q HN 0.331 nan 8.270 nan 0.000 0.452 3 I N 3.462 124.046 120.570 0.023 0.000 2.359 3 I HA 0.246 4.427 4.170 0.018 0.000 0.294 3 I C 0.671 176.808 176.117 0.032 0.000 0.987 3 I CA -0.608 60.708 61.300 0.027 0.000 1.225 3 I CB 1.665 39.669 38.000 0.006 0.000 1.366 3 I HN 0.553 nan 8.210 nan 0.000 0.466 4 T N 3.708 118.301 114.554 0.065 0.000 2.934 4 T HA 0.548 4.909 4.350 0.018 0.000 0.283 4 T C 0.263 174.951 174.700 -0.020 0.000 1.005 4 T CA -0.735 61.404 62.100 0.065 0.000 1.041 4 T CB 1.608 70.633 68.868 0.261 0.000 1.042 4 T HN 0.488 nan 8.240 nan 0.000 0.505 5 L N 0.728 121.815 121.223 -0.228 0.000 2.965 5 L HA 0.327 4.678 4.340 0.018 0.000 0.254 5 L C 0.899 177.555 176.870 -0.357 0.000 1.220 5 L CA -0.621 54.067 54.840 -0.254 0.000 1.023 5 L CB -0.278 41.623 42.059 -0.263 0.000 1.355 5 L HN 0.772 nan 8.230 nan 0.000 0.545 6 W N 0.047 121.341 121.300 -0.009 0.000 2.392 6 W HA -0.056 4.616 4.660 0.019 0.000 0.279 6 W C 1.341 177.854 176.519 -0.010 0.000 1.225 6 W CA 0.312 57.651 57.345 -0.010 0.000 1.233 6 W CB 0.069 29.524 29.460 -0.007 0.000 1.122 6 W HN 0.165 nan 8.180 nan 0.000 0.561 7 Q N 0.053 119.945 119.800 0.153 0.000 2.359 7 Q HA 0.356 4.707 4.340 0.018 0.000 0.275 7 Q C -0.153 175.859 176.000 0.021 0.000 1.082 7 Q CA -1.111 54.741 55.803 0.082 0.000 0.849 7 Q CB 1.181 29.971 28.738 0.087 0.000 1.377 7 Q HN 0.019 nan 8.270 nan 0.000 0.452 8 R N 2.179 122.684 120.500 0.008 0.000 2.538 8 R HA 0.075 4.427 4.340 0.018 0.000 0.282 8 R C -1.800 174.495 176.300 -0.008 0.000 1.009 8 R CA -0.850 55.243 56.100 -0.011 0.000 1.063 8 R CB -0.219 30.073 30.300 -0.013 0.000 0.945 8 R HN 0.246 nan 8.270 nan 0.000 0.414 9 P HA 0.016 nan 4.420 nan 0.000 0.249 9 P C -0.881 176.409 177.300 -0.017 0.000 1.737 9 P CA -0.157 62.933 63.100 -0.016 0.000 1.128 9 P CB 0.255 31.939 31.700 -0.026 0.000 1.942 10 L N 3.598 124.815 121.223 -0.010 0.000 2.331 10 L HA 0.323 4.674 4.340 0.018 0.000 0.278 10 L C 0.470 177.334 176.870 -0.010 0.000 1.106 10 L CA -0.242 54.592 54.840 -0.011 0.000 0.824 10 L CB 1.277 43.332 42.059 -0.006 0.000 1.142 10 L HN 0.080 nan 8.230 nan 0.000 0.443 11 V N 2.796 122.702 119.914 -0.014 0.000 3.102 11 V HA 0.501 4.632 4.120 0.018 0.000 0.312 11 V C -0.239 175.850 176.094 -0.009 0.000 1.135 11 V CA -0.605 61.688 62.300 -0.012 0.000 1.022 11 V CB 2.710 34.520 31.823 -0.021 0.000 1.056 11 V HN 0.802 nan 8.190 nan 0.000 0.436 12 T N 4.911 119.464 114.554 -0.002 0.000 2.780 12 T HA 0.553 4.914 4.350 0.018 0.000 0.294 12 T C -0.391 174.310 174.700 0.001 0.000 0.949 12 T CA -0.229 61.870 62.100 -0.001 0.000 1.074 12 T CB -0.173 68.698 68.868 0.004 0.000 0.910 12 T HN 0.625 nan 8.240 nan 0.000 0.501 13 I N 1.943 122.511 120.570 -0.005 0.000 2.693 13 I HA 0.700 4.881 4.170 0.018 0.000 0.303 13 I C -0.606 175.508 176.117 -0.005 0.000 1.025 13 I CA -1.186 60.111 61.300 -0.004 0.000 1.086 13 I CB 2.015 40.008 38.000 -0.012 0.000 1.268 13 I HN 0.445 nan 8.210 nan 0.000 0.440 14 K N 6.314 126.714 120.400 -0.002 0.000 2.358 14 K HA 0.667 4.998 4.320 0.018 0.000 0.260 14 K C -1.786 174.807 176.600 -0.011 0.000 0.956 14 K CA -0.715 55.569 56.287 -0.006 0.000 0.834 14 K CB 2.044 34.543 32.500 -0.000 0.000 1.102 14 K HN 0.860 nan 8.250 nan 0.000 0.431 15 I N 2.700 123.257 120.570 -0.021 0.000 2.644 15 I HA 0.318 4.499 4.170 0.018 0.000 0.291 15 I C 0.260 176.355 176.117 -0.037 0.000 1.180 15 I CA 0.076 61.358 61.300 -0.031 0.000 1.040 15 I CB 1.763 39.736 38.000 -0.045 0.000 1.255 15 I HN 0.902 nan 8.210 nan 0.000 0.422 16 G N 4.599 113.379 108.800 -0.033 0.000 2.225 16 G HA2 -0.134 3.837 3.960 0.018 0.000 0.267 16 G HA3 -0.134 3.837 3.960 0.018 0.000 0.267 16 G C 1.053 175.940 174.900 -0.022 0.000 1.024 16 G CA 0.636 45.717 45.100 -0.032 0.000 0.784 16 G HN 2.088 nan 8.290 nan 0.000 0.507 17 G N -2.048 106.743 108.800 -0.016 0.000 2.225 17 G HA2 -0.250 3.721 3.960 0.018 0.000 0.254 17 G HA3 -0.250 3.721 3.960 0.018 0.000 0.254 17 G C 0.277 175.169 174.900 -0.014 0.000 0.988 17 G CA 1.050 46.143 45.100 -0.011 0.000 0.625 17 G HN 1.214 nan 8.290 nan 0.000 0.527 18 Q N -0.007 119.781 119.800 -0.020 0.000 2.256 18 Q HA 0.701 5.052 4.340 0.018 0.000 0.257 18 Q C 0.073 176.061 176.000 -0.020 0.000 0.936 18 Q CA -0.634 55.156 55.803 -0.021 0.000 0.903 18 Q CB 1.768 30.488 28.738 -0.030 0.000 1.263 18 Q HN 0.389 nan 8.270 nan 0.000 0.440 19 L N 2.323 123.537 121.223 -0.016 0.000 2.292 19 L HA 0.511 4.862 4.340 0.018 0.000 0.284 19 L C -0.114 176.746 176.870 -0.017 0.000 1.065 19 L CA -0.237 54.595 54.840 -0.013 0.000 0.806 19 L CB 0.718 42.772 42.059 -0.008 0.000 1.175 19 L HN 0.459 nan 8.230 nan 0.000 0.431 20 K N 1.711 122.101 120.400 -0.017 0.000 2.495 20 K HA 0.492 4.823 4.320 0.018 0.000 0.268 20 K C -1.227 175.363 176.600 -0.017 0.000 1.008 20 K CA -0.866 55.409 56.287 -0.020 0.000 0.882 20 K CB 2.465 34.948 32.500 -0.028 0.000 1.443 20 K HN 0.449 nan 8.250 nan 0.000 0.447 21 E N 0.501 120.690 120.200 -0.018 0.000 2.202 21 E HA 0.658 5.019 4.350 0.018 0.000 0.272 21 E C -1.204 175.384 176.600 -0.021 0.000 0.951 21 E CA -0.912 55.478 56.400 -0.016 0.000 0.813 21 E CB 2.068 31.759 29.700 -0.013 0.000 1.151 21 E HN 0.576 nan 8.360 nan 0.000 0.398 22 A N 1.785 124.593 122.820 -0.021 0.000 2.556 22 A HA 0.499 4.830 4.320 0.018 0.000 0.294 22 A C -1.537 176.032 177.584 -0.025 0.000 1.091 22 A CA -0.736 51.286 52.037 -0.025 0.000 0.704 22 A CB 1.280 20.263 19.000 -0.028 0.000 1.300 22 A HN 0.428 nan 8.150 nan 0.000 0.406 23 L N 1.613 122.820 121.223 -0.028 0.000 2.281 23 L HA 0.495 4.846 4.340 0.018 0.000 0.285 23 L C -0.529 176.323 176.870 -0.031 0.000 1.074 23 L CA -0.162 54.661 54.840 -0.028 0.000 0.817 23 L CB 0.231 42.273 42.059 -0.030 0.000 1.168 23 L HN 0.557 nan 8.230 nan 0.000 0.434 24 L N 5.073 126.277 121.223 -0.031 0.000 2.418 24 L HA 0.232 4.583 4.340 0.018 0.000 0.274 24 L C -0.240 176.610 176.870 -0.033 0.000 1.135 24 L CA 0.112 54.932 54.840 -0.034 0.000 0.870 24 L CB 0.216 42.252 42.059 -0.037 0.000 1.154 24 L HN 0.610 nan 8.230 nan 0.000 0.462 25 D N 1.901 122.282 120.400 -0.032 0.000 2.375 25 D HA 0.082 4.733 4.640 0.018 0.000 0.259 25 D C 1.180 177.464 176.300 -0.027 0.000 1.235 25 D CA -0.388 53.593 54.000 -0.031 0.000 0.924 25 D CB 1.288 42.068 40.800 -0.033 0.000 1.143 25 D HN 0.608 nan 8.370 nan 0.000 0.529 26 T N -0.339 114.200 114.554 -0.025 0.000 2.946 26 T HA -0.055 4.306 4.350 0.018 0.000 0.271 26 T C 1.636 176.326 174.700 -0.016 0.000 1.104 26 T CA 0.958 63.048 62.100 -0.017 0.000 1.114 26 T CB -0.021 68.840 68.868 -0.012 0.000 0.867 26 T HN 0.306 nan 8.240 nan 0.000 0.513 27 G N 0.400 109.187 108.800 -0.022 0.000 3.141 27 G HA2 0.534 4.505 3.960 0.018 0.000 0.218 27 G HA3 0.534 4.505 3.960 0.018 0.000 0.218 27 G C 0.347 175.233 174.900 -0.022 0.000 1.170 27 G CA -0.004 45.083 45.100 -0.021 0.000 0.769 27 G HN 0.826 nan 8.290 nan 0.000 0.546 28 A N 0.343 123.149 122.820 -0.024 0.000 2.288 28 A HA 0.544 4.875 4.320 0.018 0.000 0.320 28 A C 0.612 178.187 177.584 -0.016 0.000 1.217 28 A CA -0.538 51.483 52.037 -0.026 0.000 0.840 28 A CB 0.933 19.914 19.000 -0.033 0.000 1.179 28 A HN 0.073 nan 8.150 nan 0.000 0.504 29 D N 0.911 121.304 120.400 -0.012 0.000 2.234 29 D HA -0.018 4.633 4.640 0.018 0.000 0.205 29 D C -0.219 176.079 176.300 -0.002 0.000 0.962 29 D CA 1.235 55.233 54.000 -0.003 0.000 0.855 29 D CB 0.317 41.120 40.800 0.006 0.000 0.951 29 D HN 0.585 nan 8.370 nan 0.000 0.500 30 D N -0.088 120.307 120.400 -0.009 0.000 2.374 30 D HA 0.253 4.905 4.640 0.018 0.000 0.239 30 D C -0.244 176.046 176.300 -0.015 0.000 0.991 30 D CA -0.304 53.692 54.000 -0.007 0.000 0.960 30 D CB 1.576 42.373 40.800 -0.004 0.000 1.284 30 D HN -0.295 nan 8.370 nan 0.000 0.512 31 T N 0.495 115.043 114.554 -0.010 0.000 2.744 31 T HA 0.414 4.775 4.350 0.018 0.000 0.291 31 T C -0.418 174.268 174.700 -0.023 0.000 0.957 31 T CA -0.473 61.616 62.100 -0.018 0.000 1.002 31 T CB 0.930 69.790 68.868 -0.013 0.000 0.919 31 T HN 0.131 nan 8.240 nan 0.000 0.468 32 V N 6.417 126.310 119.914 -0.035 0.000 2.577 32 V HA 0.650 4.781 4.120 0.018 0.000 0.303 32 V C -1.252 174.810 176.094 -0.053 0.000 1.042 32 V CA -0.868 61.406 62.300 -0.043 0.000 0.872 32 V CB 1.201 32.995 31.823 -0.048 0.000 0.998 32 V HN 0.778 nan 8.190 nan 0.000 0.423 33 L N 5.071 126.256 121.223 -0.064 0.000 2.334 33 L HA 0.628 4.979 4.340 0.018 0.000 0.272 33 L C 0.511 177.336 176.870 -0.075 0.000 1.020 33 L CA -0.839 53.959 54.840 -0.071 0.000 0.812 33 L CB 1.710 43.719 42.059 -0.084 0.000 1.264 33 L HN 0.628 nan 8.230 nan 0.000 0.439 34 E N 1.254 121.414 120.200 -0.066 0.000 2.461 34 E HA -0.023 4.338 4.350 0.018 0.000 0.263 34 E C -0.539 176.014 176.600 -0.078 0.000 1.143 34 E CA -0.200 56.161 56.400 -0.064 0.000 0.994 34 E CB 0.328 29.996 29.700 -0.053 0.000 0.973 34 E HN 0.392 nan 8.360 nan 0.000 0.457 35 E N 1.434 121.590 120.200 -0.073 0.000 2.465 35 E HA 0.010 4.371 4.350 0.018 0.000 0.260 35 E C 0.029 176.581 176.600 -0.080 0.000 0.980 35 E CA 0.751 57.101 56.400 -0.083 0.000 0.927 35 E CB 0.524 30.183 29.700 -0.069 0.000 0.934 35 E HN 0.368 nan 8.360 nan 0.000 0.459 36 M N 1.005 120.545 119.600 -0.100 0.000 2.562 36 M HA 0.095 4.586 4.480 0.018 0.000 0.281 36 M C -1.162 175.073 176.300 -0.108 0.000 1.195 36 M CA -0.460 54.784 55.300 -0.093 0.000 0.888 36 M CB 2.328 34.868 32.600 -0.101 0.000 1.731 36 M HN 0.205 nan 8.290 nan 0.000 0.493 37 S N 3.385 119.039 115.700 -0.076 0.000 2.711 37 S HA 0.297 4.779 4.470 0.018 0.000 0.335 37 S C -0.546 174.000 174.600 -0.090 0.000 1.175 37 S CA 0.110 58.273 58.200 -0.061 0.000 1.372 37 S CB -1.133 62.047 63.200 -0.033 0.000 1.337 37 S HN 0.390 nan 8.310 nan 0.000 0.572 38 L N 6.386 127.533 121.223 -0.127 0.000 2.341 38 L HA 0.492 4.843 4.340 0.018 0.000 0.278 38 L C -1.807 175.097 176.870 0.058 0.000 1.005 38 L CA -2.077 52.667 54.840 -0.160 0.000 0.818 38 L CB 1.687 43.400 42.059 -0.577 0.000 1.259 38 L HN 0.345 nan 8.230 nan 0.000 0.418 39 P HA 0.452 nan 4.420 nan 0.000 0.276 39 P C -0.110 177.362 177.300 0.286 0.000 1.235 39 P CA 0.178 63.376 63.100 0.163 0.000 0.772 39 P CB 1.718 33.474 31.700 0.094 0.000 0.871 40 G N 1.675 110.643 108.800 0.280 0.000 2.291 40 G HA2 0.097 4.068 3.960 0.018 0.000 0.249 40 G HA3 0.097 4.068 3.960 0.018 0.000 0.249 40 G C -1.519 173.468 174.900 0.145 0.000 1.340 40 G CA -0.832 44.399 45.100 0.219 0.000 1.017 40 G HN 0.721 nan 8.290 nan 0.000 0.470 41 R N -0.557 119.962 120.500 0.031 0.000 2.912 41 R HA 0.761 5.112 4.340 0.018 0.000 0.262 41 R C -1.124 175.034 176.300 -0.238 0.000 1.057 41 R CA -0.769 55.257 56.100 -0.124 0.000 0.981 41 R CB 1.861 32.038 30.300 -0.204 0.000 1.201 41 R HN 0.986 nan 8.270 nan 0.000 0.484 42 W N 0.595 121.654 121.300 -0.401 0.000 3.146 42 W HA 0.469 5.139 4.660 0.018 0.000 0.319 42 W C -1.860 174.521 176.519 -0.230 0.000 1.258 42 W CA -0.884 56.181 57.345 -0.466 0.000 1.189 42 W CB 0.658 29.575 29.460 -0.904 0.000 1.412 42 W HN 0.353 nan 8.180 nan 0.000 0.567 43 K N 1.624 122.120 120.400 0.160 0.000 2.207 43 K HA 0.442 4.773 4.320 0.018 0.000 0.255 43 K C -2.547 174.310 176.600 0.428 0.000 0.941 43 K CA -1.803 54.553 56.287 0.115 0.000 0.825 43 K CB 1.811 34.334 32.500 0.038 0.000 1.119 43 K HN -0.110 nan 8.250 nan 0.000 0.430 44 P HA -0.083 nan 4.420 nan 0.000 0.260 44 P C -1.021 176.386 177.300 0.179 0.000 1.172 44 P CA 0.456 63.748 63.100 0.320 0.000 0.760 44 P CB 0.439 32.278 31.700 0.231 0.000 0.773 45 K N 3.092 123.587 120.400 0.158 0.000 2.509 45 K HA 0.672 5.003 4.320 0.018 0.000 0.266 45 K C -1.216 175.447 176.600 0.105 0.000 0.987 45 K CA -0.861 55.495 56.287 0.115 0.000 0.868 45 K CB 1.569 34.130 32.500 0.103 0.000 1.421 45 K HN 0.333 nan 8.250 nan 0.000 0.444 46 M N 3.729 123.399 119.600 0.116 0.000 2.457 46 M HA 0.490 4.981 4.480 0.018 0.000 0.300 46 M C -0.767 175.624 176.300 0.152 0.000 1.141 46 M CA -0.834 54.552 55.300 0.143 0.000 0.901 46 M CB 2.051 34.775 32.600 0.207 0.000 1.687 46 M HN 0.565 nan 8.290 nan 0.000 0.449 47 I N -1.181 119.401 120.570 0.019 0.000 3.002 47 I HA 1.101 5.282 4.170 0.018 0.000 0.310 47 I C -0.408 175.121 176.117 -0.979 0.000 1.087 47 I CA -0.645 60.538 61.300 -0.194 0.000 1.017 47 I CB 2.368 40.271 38.000 -0.163 0.000 1.226 47 I HN 0.694 nan 8.210 nan 0.000 0.443 48 G N 0.667 108.558 108.800 -1.515 0.000 2.870 48 G HA2 0.843 4.814 3.960 0.018 0.000 0.299 48 G HA3 0.843 4.814 3.960 0.018 0.000 0.299 48 G C -0.748 173.703 174.900 -0.748 0.000 1.324 48 G CA -0.381 43.548 45.100 -1.951 0.000 0.808 48 G HN 1.239 nan 8.290 nan 0.000 0.535 49 G N -1.418 107.110 108.800 -0.454 0.000 2.600 49 G HA2 0.246 4.217 3.960 0.018 0.000 0.072 49 G HA3 0.246 4.217 3.960 0.018 0.000 0.072 49 G C 0.802 175.687 174.900 -0.025 0.000 1.051 49 G CA 0.236 45.266 45.100 -0.117 0.000 1.230 49 G HN 0.643 nan 8.290 nan 0.000 0.547 50 I N 1.785 122.338 120.570 -0.030 0.000 2.127 50 I HA -0.014 4.167 4.170 0.018 0.000 0.241 50 I C 2.746 178.870 176.117 0.012 0.000 1.075 50 I CA 2.001 63.301 61.300 -0.000 0.000 1.334 50 I CB -0.140 37.854 38.000 -0.010 0.000 1.040 50 I HN 0.484 nan 8.210 nan 0.000 0.405 51 G N -0.288 108.509 108.800 -0.005 0.000 2.776 51 G HA2 0.351 4.322 3.960 0.018 0.000 0.209 51 G HA3 0.351 4.322 3.960 0.018 0.000 0.209 51 G C 0.739 175.675 174.900 0.060 0.000 1.145 51 G CA 0.588 45.699 45.100 0.018 0.000 0.791 51 G HN 0.703 nan 8.290 nan 0.000 0.530 52 G N -0.921 107.941 108.800 0.103 0.000 2.418 52 G HA2 -0.012 3.959 3.960 0.018 0.000 0.206 52 G HA3 -0.012 3.959 3.960 0.018 0.000 0.206 52 G C -0.817 174.177 174.900 0.156 0.000 1.202 52 G CA -0.777 44.477 45.100 0.256 0.000 1.061 52 G HN 0.244 nan 8.290 nan 0.000 0.563 53 F N 1.041 120.992 119.950 0.001 0.000 2.492 53 F HA 0.820 5.347 4.527 0.001 0.000 0.327 53 F C 0.957 176.758 175.800 0.003 0.000 1.079 53 F CA -0.296 57.705 58.000 0.003 0.000 0.967 53 F CB 1.769 40.772 39.000 0.006 0.000 1.169 53 F HN 0.674 nan 8.300 nan 0.000 0.472 54 I N -0.471 120.054 120.570 -0.075 0.000 3.002 54 I HA 0.580 4.761 4.170 0.018 0.000 0.310 54 I C -1.138 174.995 176.117 0.026 0.000 1.087 54 I CA -1.113 60.180 61.300 -0.012 0.000 1.017 54 I CB 2.076 40.038 38.000 -0.064 0.000 1.226 54 I HN 0.194 nan 8.210 nan 0.000 0.443 55 K N 3.407 123.823 120.400 0.028 0.000 2.234 55 K HA 0.537 4.868 4.320 0.018 0.000 0.277 55 K C -0.805 175.792 176.600 -0.005 0.000 1.038 55 K CA -0.394 55.913 56.287 0.033 0.000 0.888 55 K CB 1.804 34.327 32.500 0.039 0.000 1.091 55 K HN 0.646 nan 8.250 nan 0.000 0.467 56 V N 1.070 120.985 119.914 0.001 0.000 2.864 56 V HA 0.621 4.752 4.120 0.018 0.000 0.314 56 V C -0.206 175.862 176.094 -0.043 0.000 1.073 56 V CA -1.301 60.979 62.300 -0.034 0.000 0.956 56 V CB 1.957 33.769 31.823 -0.019 0.000 1.023 56 V HN 0.678 nan 8.190 nan 0.000 0.435 57 R N 2.309 122.722 120.500 -0.145 0.000 2.349 57 R HA 0.541 4.892 4.340 0.018 0.000 0.299 57 R C -0.666 175.705 176.300 0.118 0.000 1.027 57 R CA -0.518 55.472 56.100 -0.183 0.000 0.958 57 R CB 1.519 31.263 30.300 -0.928 0.000 1.047 57 R HN 0.936 nan 8.270 nan 0.000 0.468 58 Q N 2.741 122.684 119.800 0.238 0.000 2.347 58 Q HA 0.251 4.602 4.340 0.018 0.000 0.262 58 Q C -1.646 174.490 176.000 0.227 0.000 0.980 58 Q CA -0.656 55.294 55.803 0.244 0.000 0.867 58 Q CB 0.947 29.790 28.738 0.174 0.000 1.242 58 Q HN 0.593 nan 8.270 nan 0.000 0.453 59 Y N 2.450 122.823 120.300 0.122 0.000 2.328 59 Y HA 0.317 4.877 4.550 0.017 0.000 0.337 59 Y C -0.537 175.407 175.900 0.072 0.000 0.966 59 Y CA -0.855 57.315 58.100 0.117 0.000 1.136 59 Y CB 1.516 40.024 38.460 0.079 0.000 1.170 59 Y HN 0.650 nan 8.280 nan 0.000 0.470 60 D N 1.305 121.823 120.400 0.198 0.000 2.277 60 D HA 0.277 4.928 4.640 0.018 0.000 0.250 60 D C -0.456 175.912 176.300 0.112 0.000 1.032 60 D CA -0.375 53.701 54.000 0.126 0.000 0.947 60 D CB 0.721 41.569 40.800 0.081 0.000 1.159 60 D HN 0.490 nan 8.370 nan 0.000 0.460 61 Q N -0.213 119.635 119.800 0.079 0.000 2.434 61 Q HA -0.176 4.175 4.340 0.018 0.000 0.299 61 Q C -0.536 175.504 176.000 0.067 0.000 1.286 61 Q CA 0.217 56.058 55.803 0.063 0.000 0.872 61 Q CB -1.009 27.761 28.738 0.053 0.000 1.193 61 Q HN 0.353 nan 8.270 nan 0.000 0.466 62 I N 0.934 121.545 120.570 0.069 0.000 2.496 62 I HA 0.095 4.276 4.170 0.018 0.000 0.285 62 I C 0.825 176.958 176.117 0.027 0.000 1.080 62 I CA -0.207 61.120 61.300 0.046 0.000 1.404 62 I CB 0.434 38.452 38.000 0.029 0.000 1.403 62 I HN 0.320 nan 8.210 nan 0.000 0.539 63 L N 7.735 128.970 121.223 0.020 0.000 2.331 63 L HA 0.437 4.788 4.340 0.018 0.000 0.278 63 L C -0.322 176.552 176.870 0.006 0.000 1.106 63 L CA -0.089 54.760 54.840 0.015 0.000 0.824 63 L CB 1.119 43.186 42.059 0.014 0.000 1.142 63 L HN 0.566 nan 8.230 nan 0.000 0.443 64 I N 3.951 124.527 120.570 0.010 0.000 2.730 64 I HA 0.371 4.552 4.170 0.018 0.000 0.298 64 I C -1.197 174.931 176.117 0.018 0.000 1.089 64 I CA -0.602 60.701 61.300 0.005 0.000 1.041 64 I CB 2.531 40.529 38.000 -0.004 0.000 1.235 64 I HN 0.652 nan 8.210 nan 0.000 0.423 65 E N 6.833 127.043 120.200 0.017 0.000 2.155 65 E HA 0.525 4.886 4.350 0.018 0.000 0.264 65 E C -1.519 175.104 176.600 0.038 0.000 0.886 65 E CA -0.606 55.815 56.400 0.034 0.000 0.752 65 E CB 1.500 31.215 29.700 0.025 0.000 1.133 65 E HN 0.539 nan 8.360 nan 0.000 0.414 66 I N 4.365 124.972 120.570 0.061 0.000 2.354 66 I HA 0.190 4.371 4.170 0.018 0.000 0.286 66 I C -0.146 176.006 176.117 0.058 0.000 1.007 66 I CA -0.786 60.534 61.300 0.033 0.000 1.167 66 I CB 1.464 39.461 38.000 -0.005 0.000 1.320 66 I HN 0.719 nan 8.210 nan 0.000 0.458 67 C N 6.194 125.522 119.300 0.047 0.000 3.744 67 C HA -0.186 4.285 4.460 0.018 0.000 0.290 67 C C 1.710 176.831 174.990 0.218 0.000 1.385 67 C CA 0.939 60.006 59.018 0.082 0.000 2.099 67 C CB -2.294 25.461 27.740 0.024 0.000 1.359 67 C HN 1.306 nan 8.230 nan 0.000 0.629 68 G N 0.258 109.149 108.800 0.151 0.000 2.267 68 G HA2 -0.256 3.715 3.960 0.018 0.000 0.257 68 G HA3 -0.256 3.715 3.960 0.018 0.000 0.257 68 G C -0.233 174.707 174.900 0.068 0.000 0.998 68 G CA 0.743 45.909 45.100 0.110 0.000 0.620 68 G HN 1.000 nan 8.290 nan 0.000 0.529 69 H N 1.314 120.384 119.070 -0.000 0.000 2.562 69 H HA 0.607 5.174 4.556 0.019 0.000 0.314 69 H C 0.471 175.799 175.328 -0.000 0.000 1.079 69 H CA -0.163 55.885 56.048 0.000 0.000 1.349 69 H CB 0.950 30.712 29.762 0.001 0.000 1.432 69 H HN 0.304 nan 8.280 nan 0.000 0.479 70 K N 1.876 122.319 120.400 0.072 0.000 2.218 70 K HA 0.699 5.031 4.320 0.018 0.000 0.276 70 K C -0.457 176.177 176.600 0.057 0.000 1.022 70 K CA -0.580 55.739 56.287 0.053 0.000 0.946 70 K CB 1.276 33.789 32.500 0.022 0.000 1.000 70 K HN 0.680 nan 8.250 nan 0.000 0.468 71 A N 3.157 126.004 122.820 0.045 0.000 2.539 71 A HA 0.657 4.988 4.320 0.018 0.000 0.296 71 A C -1.142 176.459 177.584 0.027 0.000 1.073 71 A CA -0.781 51.278 52.037 0.037 0.000 0.700 71 A CB 1.003 20.025 19.000 0.037 0.000 1.296 71 A HN 0.665 nan 8.150 nan 0.000 0.405 72 I N 1.109 121.694 120.570 0.026 0.000 2.433 72 I HA 0.699 4.880 4.170 0.018 0.000 0.292 72 I C 0.602 176.735 176.117 0.027 0.000 1.001 72 I CA -0.112 61.204 61.300 0.026 0.000 1.119 72 I CB 2.254 40.270 38.000 0.026 0.000 1.289 72 I HN 0.973 nan 8.210 nan 0.000 0.438 73 G N 3.164 111.982 108.800 0.030 0.000 2.490 73 G HA2 0.296 4.267 3.960 0.018 0.000 0.308 73 G HA3 0.296 4.267 3.960 0.018 0.000 0.308 73 G C -1.331 173.595 174.900 0.044 0.000 1.286 73 G CA -0.482 44.639 45.100 0.034 0.000 0.825 73 G HN 0.338 nan 8.290 nan 0.000 0.479 74 T N 0.425 115.007 114.554 0.046 0.000 2.832 74 T HA 0.519 4.880 4.350 0.018 0.000 0.296 74 T C -0.174 174.557 174.700 0.052 0.000 0.968 74 T CA -0.017 62.121 62.100 0.063 0.000 1.107 74 T CB 1.320 70.225 68.868 0.062 0.000 0.916 74 T HN 0.521 nan 8.240 nan 0.000 0.517 75 V N 4.960 124.915 119.914 0.068 0.000 2.540 75 V HA 0.452 4.583 4.120 0.018 0.000 0.302 75 V C -0.181 175.949 176.094 0.061 0.000 1.035 75 V CA -0.935 61.384 62.300 0.032 0.000 0.873 75 V CB 1.732 33.542 31.823 -0.021 0.000 0.992 75 V HN 0.722 nan 8.190 nan 0.000 0.428 76 L N 5.154 126.394 121.223 0.028 0.000 2.307 76 L HA 0.758 5.109 4.340 0.018 0.000 0.282 76 L C -0.215 176.642 176.870 -0.022 0.000 1.051 76 L CA -0.774 54.087 54.840 0.036 0.000 0.804 76 L CB 1.740 43.808 42.059 0.015 0.000 1.197 76 L HN 0.559 nan 8.230 nan 0.000 0.431 77 V N 0.740 120.634 119.914 -0.032 0.000 2.680 77 V HA 1.069 5.200 4.120 0.018 0.000 0.309 77 V C -0.187 175.847 176.094 -0.099 0.000 1.052 77 V CA 0.220 62.462 62.300 -0.097 0.000 0.908 77 V CB 1.551 33.270 31.823 -0.172 0.000 1.001 77 V HN 0.919 nan 8.190 nan 0.000 0.431 78 G N 4.155 112.900 108.800 -0.092 0.000 2.342 78 G HA2 0.462 4.433 3.960 0.018 0.000 0.297 78 G HA3 0.462 4.433 3.960 0.018 0.000 0.297 78 G C -3.244 171.615 174.900 -0.067 0.000 1.313 78 G CA -0.120 44.931 45.100 -0.082 0.000 0.830 78 G HN 0.654 nan 8.290 nan 0.000 0.506 79 P HA 0.201 nan 4.420 nan 0.000 0.226 79 P C 0.109 177.380 177.300 -0.049 0.000 1.783 79 P CA 0.327 63.399 63.100 -0.048 0.000 0.980 79 P CB 0.040 31.718 31.700 -0.037 0.000 1.967 80 T N 1.614 116.136 114.554 -0.054 0.000 2.909 80 T HA 0.345 4.706 4.350 0.018 0.000 0.286 80 T C -1.353 173.320 174.700 -0.045 0.000 1.002 80 T CA -2.026 60.042 62.100 -0.054 0.000 1.074 80 T CB 0.738 69.571 68.868 -0.058 0.000 0.984 80 T HN -0.034 nan 8.240 nan 0.000 0.495 81 P HA 0.088 nan 4.420 nan 0.000 0.219 81 P C -0.066 177.214 177.300 -0.033 0.000 1.146 81 P CA 0.480 63.559 63.100 -0.035 0.000 0.808 81 P CB 0.203 31.883 31.700 -0.033 0.000 0.779 82 V N -1.347 118.545 119.914 -0.037 0.000 3.147 82 V HA 0.313 4.444 4.120 0.018 0.000 0.299 82 V C -1.609 174.461 176.094 -0.039 0.000 1.302 82 V CA -1.135 61.145 62.300 -0.035 0.000 1.015 82 V CB 2.196 34.001 31.823 -0.031 0.000 1.086 82 V HN -0.241 nan 8.190 nan 0.000 0.437 83 N N 4.205 122.882 118.700 -0.038 0.000 2.475 83 N HA 0.415 5.166 4.740 0.018 0.000 0.267 83 N C -0.692 174.795 175.510 -0.038 0.000 1.169 83 N CA 0.383 53.409 53.050 -0.041 0.000 0.947 83 N CB 0.874 39.337 38.487 -0.039 0.000 1.061 83 N HN 0.584 nan 8.380 nan 0.000 0.466 84 I N 3.307 123.853 120.570 -0.040 0.000 2.406 84 I HA 0.294 4.475 4.170 0.018 0.000 0.290 84 I C -0.075 176.021 176.117 -0.034 0.000 0.999 84 I CA -0.688 60.589 61.300 -0.037 0.000 1.124 84 I CB 1.563 39.538 38.000 -0.041 0.000 1.289 84 I HN 0.175 nan 8.210 nan 0.000 0.441 85 I N 5.666 126.217 120.570 -0.031 0.000 2.307 85 I HA 0.372 4.553 4.170 0.018 0.000 0.289 85 I C 0.814 176.915 176.117 -0.026 0.000 1.021 85 I CA 0.047 61.330 61.300 -0.028 0.000 1.224 85 I CB 0.627 38.610 38.000 -0.029 0.000 1.376 85 I HN 0.616 nan 8.210 nan 0.000 0.470 86 G N 5.688 114.476 108.800 -0.021 0.000 2.568 86 G HA2 0.383 4.354 3.960 0.018 0.000 0.293 86 G HA3 0.383 4.354 3.960 0.018 0.000 0.293 86 G C 0.854 175.746 174.900 -0.013 0.000 1.347 86 G CA -0.514 44.575 45.100 -0.018 0.000 1.039 86 G HN 0.569 nan 8.290 nan 0.000 0.523 87 R N 0.149 120.644 120.500 -0.009 0.000 2.120 87 R HA -0.126 4.225 4.340 0.018 0.000 0.234 87 R C 2.414 178.713 176.300 -0.001 0.000 1.123 87 R CA 1.338 57.435 56.100 -0.005 0.000 0.975 87 R CB -0.208 30.091 30.300 -0.002 0.000 0.866 87 R HN 0.704 nan 8.270 nan 0.000 0.446 88 N N 1.031 119.733 118.700 0.002 0.000 2.258 88 N HA -0.197 4.554 4.740 0.018 0.000 0.187 88 N C 1.301 176.815 175.510 0.007 0.000 1.012 88 N CA 1.480 54.535 53.050 0.007 0.000 0.870 88 N CB -0.065 38.429 38.487 0.011 0.000 0.977 88 N HN 0.160 nan 8.380 nan 0.000 0.434 89 L N 0.389 121.612 121.223 0.001 0.000 2.408 89 L HA 0.297 4.648 4.340 0.018 0.000 0.215 89 L C 2.455 179.321 176.870 -0.005 0.000 1.081 89 L CA 0.268 55.108 54.840 0.001 0.000 0.840 89 L CB -0.753 41.305 42.059 -0.002 0.000 1.002 89 L HN 0.066 nan 8.230 nan 0.000 0.468 90 L N -0.434 120.782 121.223 -0.013 0.000 2.079 90 L HA -0.240 4.111 4.340 0.018 0.000 0.210 90 L C 2.547 179.410 176.870 -0.013 0.000 1.081 90 L CA 1.869 56.697 54.840 -0.021 0.000 0.752 90 L CB -1.121 40.925 42.059 -0.021 0.000 0.896 90 L HN 0.431 nan 8.230 nan 0.000 0.433 91 T N -3.432 111.120 114.554 -0.003 0.000 2.746 91 T HA -0.280 4.081 4.350 0.018 0.000 0.267 91 T C 1.820 176.526 174.700 0.010 0.000 1.039 91 T CA 1.269 63.371 62.100 0.003 0.000 1.142 91 T CB -0.333 68.539 68.868 0.006 0.000 0.866 91 T HN 0.147 nan 8.240 nan 0.000 0.444 92 Q N 1.550 121.357 119.800 0.013 0.000 2.077 92 Q HA -0.053 4.298 4.340 0.018 0.000 0.206 92 Q C 2.153 178.177 176.000 0.040 0.000 0.989 92 Q CA 1.911 57.728 55.803 0.025 0.000 0.853 92 Q CB -0.715 28.038 28.738 0.026 0.000 0.907 92 Q HN 0.949 nan 8.270 nan 0.000 0.418 93 I N -4.220 116.366 120.570 0.027 0.000 3.749 93 I HA 0.357 4.538 4.170 0.018 0.000 0.314 93 I C 0.847 176.976 176.117 0.019 0.000 1.267 93 I CA 0.573 61.897 61.300 0.040 0.000 1.169 93 I CB -0.278 37.689 38.000 -0.056 0.000 1.009 93 I HN 0.188 nan 8.210 nan 0.000 0.444 94 G N 1.025 109.835 108.800 0.017 0.000 2.160 94 G HA2 -0.301 3.670 3.960 0.018 0.000 0.244 94 G HA3 -0.301 3.670 3.960 0.018 0.000 0.244 94 G C 0.173 175.069 174.900 -0.007 0.000 1.022 94 G CA 0.028 45.136 45.100 0.015 0.000 0.741 94 G HN 0.601 nan 8.290 nan 0.000 0.508 95 C N 2.280 121.567 119.300 -0.022 0.000 2.482 95 C HA 0.776 5.247 4.460 0.018 0.000 0.378 95 C C 1.235 176.216 174.990 -0.015 0.000 1.284 95 C CA 0.541 59.541 59.018 -0.030 0.000 1.826 95 C CB -0.627 27.086 27.740 -0.044 0.000 2.473 95 C HN 0.954 nan 8.230 nan 0.000 0.562 96 T N 4.954 119.501 114.554 -0.010 0.000 2.918 96 T HA 0.618 4.979 4.350 0.018 0.000 0.286 96 T C -0.537 174.167 174.700 0.008 0.000 1.026 96 T CA -0.782 61.317 62.100 -0.002 0.000 1.031 96 T CB 1.017 69.882 68.868 -0.005 0.000 1.046 96 T HN 0.608 nan 8.240 nan 0.000 0.479 97 L N 2.517 123.753 121.223 0.022 0.000 2.375 97 L HA 0.521 4.872 4.340 0.018 0.000 0.271 97 L C 0.103 177.005 176.870 0.053 0.000 1.107 97 L CA -0.866 54.008 54.840 0.055 0.000 0.806 97 L CB 0.676 42.794 42.059 0.098 0.000 1.146 97 L HN 0.725 nan 8.230 nan 0.000 0.447 98 N N 3.437 122.195 118.700 0.096 0.000 2.397 98 N HA 0.574 5.325 4.740 0.018 0.000 0.291 98 N C -1.163 174.468 175.510 0.202 0.000 1.065 98 N CA -0.390 52.693 53.050 0.055 0.000 0.884 98 N CB 2.538 41.038 38.487 0.022 0.000 1.551 98 N HN 0.407 nan 8.380 nan 0.000 0.487 99 F N 0.000 119.944 119.950 -0.010 0.000 2.286 99 F HA 0.000 4.538 4.527 0.019 0.000 0.279 99 F CA 0.000 57.995 58.000 -0.008 0.000 1.383 99 F CB 0.000 38.990 39.000 -0.016 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574