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 3fin_1_P DATA FIRST_RESID 5 DATA SEQUENCE DLRPNPGANK RRKRVGRGPG SGHGKTATRG HKGQKSRSGG LKDPRRFEGG DATA SEQUENCE RSTTLMRLPK RGMQGQVPGE IKRPRYQGVN LKDLARFEGE VTPELLVRAG DATA SEQUENCE LLKKGYRLKI LGEGEAKPLK VVAHAFSKSA LEKLKAAGGE PVLLEA 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.300 176.300 -0.000 0.000 2.045 5 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 5 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 6 L N -0.848 120.375 121.223 -0.000 0.000 4.439 6 L HA 0.464 4.804 4.340 -0.000 0.000 0.261 6 L C -0.006 176.864 176.870 -0.000 0.000 1.052 6 L CA -0.700 54.140 54.840 -0.000 0.000 1.191 6 L CB 0.691 42.750 42.059 -0.000 0.000 1.969 6 L HN 0.011 nan 8.230 nan 0.000 0.580 7 R N 2.287 122.787 120.500 -0.000 0.000 2.096 7 R HA 0.112 4.452 4.340 -0.000 0.000 0.240 7 R C -1.476 174.824 176.300 -0.000 0.000 1.139 7 R CA 2.071 58.170 56.100 -0.000 0.000 0.952 7 R CB -1.287 29.013 30.300 -0.000 0.000 0.854 7 R HN 0.636 nan 8.270 nan 0.000 0.436 8 P HA 0.038 nan 4.420 nan 0.000 0.272 8 P C -0.826 176.474 177.300 -0.000 0.000 1.230 8 P CA -0.084 63.016 63.100 -0.000 0.000 0.788 8 P CB 0.305 32.005 31.700 -0.000 0.000 0.949 9 N N 1.398 120.097 118.700 -0.000 0.000 2.725 9 N HA -0.169 4.571 4.740 -0.000 0.000 0.280 9 N C -1.581 173.929 175.510 -0.000 0.000 1.017 9 N CA 0.470 53.520 53.050 -0.000 0.000 0.813 9 N CB -0.159 38.328 38.487 -0.000 0.000 0.931 9 N HN 0.364 nan 8.380 nan 0.000 0.570 10 P HA 0.184 nan 4.420 nan 0.000 0.323 10 P C 0.829 178.129 177.300 -0.000 0.000 1.344 10 P CA 0.143 63.243 63.100 -0.000 0.000 1.189 10 P CB 0.335 32.034 31.700 -0.000 0.000 1.622 11 G N 1.512 110.312 108.800 -0.000 0.000 2.785 11 G HA2 0.275 4.235 3.960 -0.000 0.000 0.256 11 G HA3 0.275 4.235 3.960 -0.000 0.000 0.256 11 G C 0.348 175.248 174.900 -0.000 0.000 1.248 11 G CA 0.213 45.313 45.100 -0.000 0.000 0.914 11 G HN 0.372 nan 8.290 nan 0.000 0.580 12 A N -0.567 122.253 122.820 -0.000 0.000 2.653 12 A HA 0.088 4.408 4.320 -0.000 0.000 0.227 12 A C 0.913 178.498 177.584 0.000 0.000 1.066 12 A CA 1.051 53.087 52.037 0.000 0.000 0.771 12 A CB -0.291 18.709 19.000 0.000 0.000 0.980 12 A HN 1.109 nan 8.150 nan 0.000 0.507 13 N N -0.333 118.367 118.700 0.000 0.000 2.976 13 N HA 0.458 5.198 4.740 -0.000 0.000 0.255 13 N C -0.814 174.697 175.510 0.000 0.000 1.312 13 N CA -0.616 52.434 53.050 0.000 0.000 0.897 13 N CB 0.463 38.950 38.487 0.000 0.000 1.184 13 N HN 0.617 nan 8.380 nan 0.000 0.497 14 K N 1.269 121.669 120.400 0.000 0.000 3.161 14 K HA -0.191 4.128 4.320 -0.000 0.000 0.270 14 K C -0.761 175.840 176.600 0.000 0.000 1.115 14 K CA 0.255 56.542 56.287 0.000 0.000 0.789 14 K CB -1.204 31.296 32.500 0.001 0.000 1.256 14 K HN 0.768 nan 8.250 nan 0.000 0.492 15 R N -0.730 119.770 120.500 0.000 0.000 2.111 15 R HA -0.042 4.298 4.340 -0.000 0.000 0.174 15 R C 0.550 176.850 176.300 -0.000 0.000 1.068 15 R CA 0.140 56.240 56.100 0.000 0.000 0.711 15 R CB -0.221 30.079 30.300 0.000 0.000 1.418 15 R HN 0.377 nan 8.270 nan 0.000 0.297 16 R N 1.171 121.671 120.500 -0.000 0.000 2.072 16 R HA 0.189 4.529 4.340 -0.000 0.000 0.214 16 R C 0.264 176.564 176.300 -0.001 0.000 1.168 16 R CA 1.116 57.215 56.100 -0.000 0.000 1.020 16 R CB 0.167 30.467 30.300 -0.000 0.000 0.914 16 R HN 0.202 nan 8.270 nan 0.000 0.449 17 K N 0.407 120.806 120.400 -0.001 0.000 3.020 17 K HA -0.157 4.163 4.320 -0.000 0.000 0.266 17 K C 0.110 176.709 176.600 -0.002 0.000 1.067 17 K CA 0.502 56.789 56.287 -0.001 0.000 0.780 17 K CB -0.685 31.814 32.500 -0.002 0.000 1.220 17 K HN 0.187 nan 8.250 nan 0.000 0.483 18 R N 1.280 121.780 120.500 -0.001 0.000 3.425 18 R HA -0.052 4.288 4.340 -0.000 0.000 0.213 18 R C -0.009 176.290 176.300 -0.002 0.000 1.890 18 R CA 0.748 56.847 56.100 -0.001 0.000 1.589 18 R CB -0.770 29.530 30.300 -0.001 0.000 1.095 18 R HN 0.237 nan 8.270 nan 0.000 0.547 19 V N -1.244 118.668 119.914 -0.002 0.000 2.204 19 V HA 0.509 4.629 4.120 -0.000 0.000 0.264 19 V C 0.904 176.995 176.094 -0.005 0.000 1.106 19 V CA -0.947 61.352 62.300 -0.003 0.000 0.947 19 V CB 0.682 32.504 31.823 -0.002 0.000 1.164 19 V HN 0.156 nan 8.190 nan 0.000 0.461 20 G N 3.392 112.188 108.800 -0.006 0.000 2.699 20 G HA2 0.359 4.319 3.960 -0.000 0.000 0.246 20 G HA3 0.359 4.319 3.960 -0.000 0.000 0.246 20 G C 0.276 175.168 174.900 -0.012 0.000 1.219 20 G CA -0.582 44.513 45.100 -0.009 0.000 0.866 20 G HN 0.946 nan 8.290 nan 0.000 0.572 21 R N 0.019 120.508 120.500 -0.019 0.000 2.486 21 R HA 0.537 4.877 4.340 -0.000 0.000 0.286 21 R C -0.156 176.131 176.300 -0.022 0.000 0.999 21 R CA -0.368 55.718 56.100 -0.023 0.000 0.993 21 R CB 1.079 31.357 30.300 -0.038 0.000 1.084 21 R HN 0.547 nan 8.270 nan 0.000 0.487 22 G N 2.622 111.411 108.800 -0.018 0.000 2.384 22 G HA2 0.440 4.400 3.960 -0.000 0.000 0.316 22 G HA3 0.440 4.400 3.960 -0.000 0.000 0.316 22 G C -2.110 172.777 174.900 -0.020 0.000 1.160 22 G CA -1.530 43.561 45.100 -0.015 0.000 0.936 22 G HN 0.468 nan 8.290 nan 0.000 0.455 23 P HA 0.092 nan 4.420 nan 0.000 0.242 23 P C 1.053 178.344 177.300 -0.015 0.000 1.197 23 P CA 0.443 63.528 63.100 -0.024 0.000 0.765 23 P CB 0.734 32.423 31.700 -0.019 0.000 0.936 24 G N -0.707 108.088 108.800 -0.009 0.000 2.800 24 G HA2 0.416 4.376 3.960 -0.000 0.000 0.340 24 G HA3 0.416 4.376 3.960 -0.000 0.000 0.340 24 G C 0.073 174.973 174.900 0.000 0.000 1.089 24 G CA -0.060 45.038 45.100 -0.003 0.000 1.144 24 G HN 0.002 nan 8.290 nan 0.000 0.461 25 S N 0.959 116.660 115.700 0.001 0.000 3.881 25 S HA 0.778 5.248 4.470 -0.000 0.000 0.189 25 S C 1.223 175.835 174.600 0.021 0.000 1.135 25 S CA 0.321 58.529 58.200 0.013 0.000 1.435 25 S CB 1.009 64.218 63.200 0.015 0.000 1.506 25 S HN 1.123 nan 8.310 nan 0.000 0.814 26 G N -0.050 108.770 108.800 0.034 0.000 4.474 26 G HA2 0.201 4.161 3.960 -0.000 0.000 0.202 26 G HA3 0.201 4.161 3.960 -0.000 0.000 0.202 26 G C -0.544 174.408 174.900 0.086 0.000 0.708 26 G CA -0.117 45.011 45.100 0.046 0.000 0.806 26 G HN 0.690 nan 8.290 nan 0.000 0.508 27 H N -0.768 118.300 119.070 -0.003 0.000 3.042 27 H HA 0.589 5.145 4.556 -0.000 0.000 0.345 27 H C 0.530 175.854 175.328 -0.006 0.000 1.052 27 H CA 0.848 56.894 56.048 -0.003 0.000 1.311 27 H CB 1.381 31.141 29.762 -0.003 0.000 1.810 27 H HN 1.177 nan 8.280 nan 0.000 0.505 28 G N 3.639 111.955 108.800 -0.807 0.000 2.846 28 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.225 28 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.225 28 G C -1.143 173.612 174.900 -0.241 0.000 1.285 28 G CA -0.433 44.373 45.100 -0.491 0.000 1.055 28 G HN 0.645 nan 8.290 nan 0.000 0.579 29 K N 1.867 122.179 120.400 -0.147 0.000 2.276 29 K HA 0.738 5.058 4.320 -0.000 0.000 0.285 29 K C 0.011 176.569 176.600 -0.070 0.000 1.062 29 K CA 0.446 56.673 56.287 -0.099 0.000 0.918 29 K CB 1.427 33.873 32.500 -0.091 0.000 1.055 29 K HN 0.745 nan 8.250 nan 0.000 0.477 30 T N 0.074 114.598 114.554 -0.050 0.000 2.711 30 T HA 0.579 4.929 4.350 -0.000 0.000 0.302 30 T C 0.196 174.888 174.700 -0.012 0.000 1.373 30 T CA -0.378 61.706 62.100 -0.028 0.000 1.000 30 T CB 1.330 70.181 68.868 -0.028 0.000 1.483 30 T HN 0.462 nan 8.240 nan 0.000 0.499 31 A N 0.889 123.706 122.820 -0.004 0.000 2.290 31 A HA -0.349 3.971 4.320 -0.000 0.000 0.359 31 A C 2.028 179.614 177.584 0.004 0.000 1.653 31 A CA 4.139 56.177 52.037 0.001 0.000 1.039 31 A CB -2.949 16.052 19.000 0.001 0.000 1.478 31 A HN 1.939 nan 8.150 nan 0.000 0.694 32 T N -2.972 111.586 114.554 0.006 0.000 3.007 32 T HA 0.281 4.630 4.350 -0.000 0.000 0.270 32 T C 0.833 175.547 174.700 0.022 0.000 1.107 32 T CA 1.570 63.679 62.100 0.014 0.000 1.118 32 T CB -0.212 68.667 68.868 0.019 0.000 0.889 32 T HN 1.675 nan 8.240 nan 0.000 0.506 33 R N 0.032 120.540 120.500 0.012 0.000 1.375 33 R HA 0.032 4.372 4.340 -0.000 0.000 0.445 33 R C 0.592 176.905 176.300 0.021 0.000 1.333 33 R CA 0.601 56.706 56.100 0.009 0.000 1.298 33 R CB -1.475 28.833 30.300 0.014 0.000 3.461 33 R HN 0.803 nan 8.270 nan 0.000 0.516 34 G N 4.494 113.280 108.800 -0.023 0.000 2.863 34 G HA2 -0.141 3.818 3.960 -0.000 0.000 0.334 34 G HA3 -0.141 3.818 3.960 -0.000 0.000 0.334 34 G C 0.250 175.168 174.900 0.030 0.000 0.227 34 G CA 1.546 46.586 45.100 -0.101 0.000 1.215 34 G HN 1.472 nan 8.290 nan 0.000 0.333 35 H N -1.421 117.637 119.070 -0.020 0.000 2.807 35 H HA -0.273 4.283 4.556 -0.000 0.000 0.274 35 H C 0.399 175.720 175.328 -0.013 0.000 0.801 35 H CA 0.807 56.846 56.048 -0.016 0.000 1.207 35 H CB -0.125 29.628 29.762 -0.014 0.000 1.134 35 H HN 0.619 nan 8.280 nan 0.000 0.623 36 K N 1.254 121.708 120.400 0.090 0.000 2.995 36 K HA 0.150 4.470 4.320 -0.000 0.000 0.304 36 K C 0.870 177.469 176.600 -0.003 0.000 3.048 36 K CA -0.079 56.213 56.287 0.009 0.000 1.611 36 K CB -0.550 31.971 32.500 0.035 0.000 3.266 36 K HN 1.116 nan 8.250 nan 0.000 0.276 37 G N 3.244 112.049 108.800 0.008 0.000 2.422 37 G HA2 -0.331 3.628 3.960 -0.000 0.000 0.301 37 G HA3 -0.331 3.628 3.960 -0.000 0.000 0.301 37 G C 0.119 175.016 174.900 -0.006 0.000 0.981 37 G CA 2.151 47.252 45.100 0.002 0.000 0.994 37 G HN 0.547 nan 8.290 nan 0.000 0.514 38 Q N -2.893 116.901 119.800 -0.010 0.000 1.594 38 Q HA 0.676 5.016 4.340 -0.000 0.000 0.145 38 Q C -0.047 175.945 176.000 -0.013 0.000 0.421 38 Q CA -0.510 55.285 55.803 -0.013 0.000 0.726 38 Q CB 0.873 29.599 28.738 -0.020 0.000 0.772 38 Q HN 0.128 nan 8.270 nan 0.000 0.187 39 K N -0.454 119.935 120.400 -0.017 0.000 2.976 39 K HA 0.176 4.496 4.320 -0.000 0.000 0.326 39 K C -1.333 175.254 176.600 -0.021 0.000 1.180 39 K CA 0.555 56.832 56.287 -0.017 0.000 0.936 39 K CB 1.289 33.780 32.500 -0.014 0.000 1.355 39 K HN 0.516 nan 8.250 nan 0.000 0.388 40 S N 1.323 117.010 115.700 -0.021 0.000 3.867 40 S HA -0.148 4.322 4.470 -0.000 0.000 0.334 40 S C -0.827 173.757 174.600 -0.026 0.000 1.069 40 S CA 1.269 59.454 58.200 -0.024 0.000 0.977 40 S CB -0.512 62.672 63.200 -0.026 0.000 0.889 40 S HN 0.427 nan 8.310 nan 0.000 0.484 41 R N 0.071 120.557 120.500 -0.023 0.000 2.884 41 R HA 0.210 4.549 4.340 -0.000 0.000 0.185 41 R C 0.180 176.472 176.300 -0.013 0.000 1.467 41 R CA 0.558 56.644 56.100 -0.024 0.000 0.984 41 R CB -0.187 30.090 30.300 -0.039 0.000 1.503 41 R HN 0.509 nan 8.270 nan 0.000 0.553 42 S N -2.685 113.009 115.700 -0.010 0.000 2.583 42 S HA 0.271 4.741 4.470 -0.000 0.000 0.264 42 S C 0.837 175.434 174.600 -0.005 0.000 1.008 42 S CA 0.337 58.533 58.200 -0.006 0.000 1.435 42 S CB 1.495 64.689 63.200 -0.009 0.000 1.236 42 S HN 0.479 nan 8.310 nan 0.000 0.669 43 G N 0.191 108.987 108.800 -0.006 0.000 4.398 43 G HA2 0.514 4.474 3.960 -0.000 0.000 0.224 43 G HA3 0.514 4.474 3.960 -0.000 0.000 0.224 43 G C 0.322 175.217 174.900 -0.008 0.000 0.991 43 G CA 0.292 45.389 45.100 -0.005 0.000 1.262 43 G HN 1.600 nan 8.290 nan 0.000 0.704 44 G N -0.622 108.172 108.800 -0.009 0.000 2.841 44 G HA2 0.347 4.306 3.960 -0.000 0.000 0.684 44 G HA3 0.347 4.306 3.960 -0.000 0.000 0.684 44 G C -0.974 173.915 174.900 -0.019 0.000 1.273 44 G CA -0.226 44.867 45.100 -0.011 0.000 0.811 44 G HN 1.083 nan 8.290 nan 0.000 0.631 45 L N 0.999 122.210 121.223 -0.019 0.000 2.271 45 L HA 0.776 5.116 4.340 -0.000 0.000 0.265 45 L C 1.715 178.565 176.870 -0.033 0.000 1.013 45 L CA -1.038 53.786 54.840 -0.026 0.000 0.820 45 L CB 1.592 43.639 42.059 -0.020 0.000 1.352 45 L HN 0.677 nan 8.230 nan 0.000 0.443 46 K N 0.322 120.691 120.400 -0.051 0.000 1.991 46 K HA -0.146 4.174 4.320 -0.000 0.000 0.212 46 K C 0.510 177.103 176.600 -0.011 0.000 1.049 46 K CA 2.452 58.689 56.287 -0.083 0.000 0.932 46 K CB 0.024 32.440 32.500 -0.140 0.000 0.717 46 K HN 0.739 nan 8.250 nan 0.000 0.441 47 D N -2.846 117.579 120.400 0.041 0.000 2.756 47 D HA 0.124 4.764 4.640 -0.000 0.000 0.148 47 D C -1.489 174.845 176.300 0.057 0.000 1.444 47 D CA 0.036 54.089 54.000 0.088 0.000 1.556 47 D CB -0.324 40.589 40.800 0.188 0.000 1.646 47 D HN 0.065 nan 8.370 nan 0.000 0.205 48 P HA 0.162 nan 4.420 nan 0.000 0.212 48 P C 0.621 177.969 177.300 0.081 0.000 1.163 48 P CA 0.445 63.589 63.100 0.072 0.000 0.892 48 P CB 0.955 32.680 31.700 0.042 0.000 0.766 49 R N -0.166 120.362 120.500 0.048 0.000 3.602 49 R HA -0.302 4.038 4.340 -0.000 0.000 0.534 49 R C 2.342 178.652 176.300 0.018 0.000 0.243 49 R CA 3.014 59.131 56.100 0.028 0.000 1.577 49 R CB -1.595 28.721 30.300 0.027 0.000 0.837 49 R HN 0.350 nan 8.270 nan 0.000 0.592 50 R N 0.331 120.827 120.500 -0.006 0.000 2.057 50 R HA 0.018 4.358 4.340 -0.000 0.000 0.229 50 R C 1.263 177.524 176.300 -0.066 0.000 1.136 50 R CA 1.071 57.122 56.100 -0.081 0.000 0.952 50 R CB -0.565 29.620 30.300 -0.192 0.000 0.848 50 R HN 0.121 nan 8.270 nan 0.000 0.430 51 F N 2.131 122.078 119.950 -0.004 0.000 2.444 51 F HA 0.022 4.549 4.527 -0.000 0.000 0.297 51 F C 0.825 176.622 175.800 -0.005 0.000 1.295 51 F CA 0.577 58.575 58.000 -0.004 0.000 1.286 51 F CB 0.101 39.098 39.000 -0.004 0.000 1.298 51 F HN 0.183 nan 8.300 nan 0.000 0.531 52 E N -0.486 119.989 120.200 0.459 0.000 9.118 52 E HA -0.112 4.238 4.350 -0.000 0.000 0.465 52 E C 0.627 177.297 176.600 0.116 0.000 1.357 52 E CA 1.375 57.895 56.400 0.199 0.000 2.356 52 E CB -1.259 28.495 29.700 0.089 0.000 1.026 52 E HN 0.955 nan 8.360 nan 0.000 0.393 53 G N -0.676 108.165 108.800 0.069 0.000 3.031 53 G HA2 0.165 4.125 3.960 -0.000 0.000 0.198 53 G HA3 0.165 4.125 3.960 -0.000 0.000 0.198 53 G C 0.924 175.848 174.900 0.039 0.000 1.242 53 G CA 0.770 45.895 45.100 0.042 0.000 0.878 53 G HN 1.841 nan 8.290 nan 0.000 0.493 54 G N 0.040 108.881 108.800 0.069 0.000 2.131 54 G HA2 -0.094 3.865 3.960 -0.000 0.000 0.201 54 G HA3 -0.094 3.865 3.960 -0.000 0.000 0.201 54 G C 0.645 175.580 174.900 0.057 0.000 1.000 54 G CA 1.459 46.597 45.100 0.063 0.000 0.680 54 G HN 1.020 nan 8.290 nan 0.000 0.514 55 R N -0.324 120.212 120.500 0.060 0.000 1.981 55 R HA 0.489 4.829 4.340 -0.000 0.000 0.207 55 R C 1.671 177.994 176.300 0.038 0.000 1.375 55 R CA 1.522 57.647 56.100 0.041 0.000 1.068 55 R CB 0.066 30.385 30.300 0.032 0.000 0.890 55 R HN 0.337 nan 8.270 nan 0.000 0.481 56 S N -1.435 114.285 115.700 0.033 0.000 2.631 56 S HA 0.154 4.624 4.470 -0.000 0.000 0.248 56 S C -0.407 174.191 174.600 -0.003 0.000 0.949 56 S CA 0.154 58.363 58.200 0.016 0.000 1.470 56 S CB 0.941 64.145 63.200 0.007 0.000 1.248 56 S HN 0.651 nan 8.310 nan 0.000 0.662 57 T N 1.567 116.124 114.554 0.004 0.000 13.950 57 T HA -0.243 4.106 4.350 -0.000 0.000 0.419 57 T C 0.215 174.901 174.700 -0.024 0.000 1.441 57 T CA 1.838 63.923 62.100 -0.024 0.000 2.339 57 T CB -1.243 67.572 68.868 -0.088 0.000 2.770 57 T HN 0.496 nan 8.240 nan 0.000 0.374 58 T N 0.734 115.264 114.554 -0.040 0.000 4.275 58 T HA 0.350 4.700 4.350 -0.000 0.000 0.157 58 T C -0.370 174.302 174.700 -0.046 0.000 0.575 58 T CA 0.034 62.114 62.100 -0.033 0.000 1.028 58 T CB -0.233 68.619 68.868 -0.027 0.000 1.168 58 T HN 0.601 nan 8.240 nan 0.000 0.515 59 L N 0.985 122.178 121.223 -0.050 0.000 3.168 59 L HA 0.581 4.921 4.340 -0.000 0.000 0.277 59 L C 1.357 178.205 176.870 -0.037 0.000 1.245 59 L CA 0.007 54.813 54.840 -0.057 0.000 1.035 59 L CB 0.178 42.188 42.059 -0.081 0.000 1.399 59 L HN 0.442 nan 8.230 nan 0.000 0.580 60 M N -0.308 119.275 119.600 -0.028 0.000 2.545 60 M HA 0.166 4.646 4.480 -0.000 0.000 0.264 60 M C 0.347 176.637 176.300 -0.017 0.000 1.155 60 M CA 0.113 55.402 55.300 -0.019 0.000 1.162 60 M CB 0.386 32.977 32.600 -0.014 0.000 1.330 60 M HN 0.184 nan 8.290 nan 0.000 0.479 61 R N 2.518 123.006 120.500 -0.020 0.000 2.489 61 R HA 0.220 4.560 4.340 -0.000 0.000 0.287 61 R C -0.574 175.715 176.300 -0.018 0.000 1.053 61 R CA -0.100 55.990 56.100 -0.017 0.000 1.036 61 R CB -0.981 29.308 30.300 -0.019 0.000 0.966 61 R HN 0.182 nan 8.270 nan 0.000 0.432 62 L N 1.551 122.765 121.223 -0.015 0.000 2.416 62 L HA 0.395 4.735 4.340 -0.000 0.000 0.272 62 L C -1.656 175.205 176.870 -0.015 0.000 1.161 62 L CA -1.879 52.952 54.840 -0.014 0.000 0.845 62 L CB -0.332 41.721 42.059 -0.011 0.000 1.119 62 L HN 0.629 nan 8.230 nan 0.000 0.464 63 P HA 0.187 nan 4.420 nan 0.000 0.266 63 P C 0.303 177.595 177.300 -0.013 0.000 1.586 63 P CA -0.436 62.655 63.100 -0.015 0.000 1.088 63 P CB 1.331 33.021 31.700 -0.017 0.000 1.584 64 K N 3.369 123.762 120.400 -0.012 0.000 2.103 64 K HA -0.087 4.233 4.320 -0.000 0.000 0.204 64 K C 0.926 177.520 176.600 -0.011 0.000 1.052 64 K CA 0.319 56.599 56.287 -0.010 0.000 0.945 64 K CB -0.101 32.393 32.500 -0.010 0.000 0.722 64 K HN 0.317 nan 8.250 nan 0.000 0.443 65 R N 1.442 121.935 120.500 -0.012 0.000 3.908 65 R HA -0.091 4.249 4.340 -0.000 0.000 0.299 65 R C 0.377 176.670 176.300 -0.011 0.000 0.624 65 R CA 0.266 56.359 56.100 -0.012 0.000 0.997 65 R CB -0.585 29.708 30.300 -0.013 0.000 0.917 65 R HN 0.247 nan 8.270 nan 0.000 0.339 66 G N 3.294 112.088 108.800 -0.010 0.000 2.783 66 G HA2 0.111 4.071 3.960 -0.000 0.000 0.182 66 G HA3 0.111 4.071 3.960 -0.000 0.000 0.182 66 G C -0.040 174.854 174.900 -0.010 0.000 1.516 66 G CA -0.490 44.604 45.100 -0.010 0.000 1.079 66 G HN 0.706 nan 8.290 nan 0.000 0.573 67 M N 0.642 120.237 119.600 -0.009 0.000 2.775 67 M HA -0.168 4.312 4.480 -0.000 0.000 0.167 67 M C 0.096 176.390 176.300 -0.010 0.000 1.214 67 M CA 0.605 55.900 55.300 -0.009 0.000 0.694 67 M CB -1.387 31.207 32.600 -0.010 0.000 1.202 67 M HN 0.622 nan 8.290 nan 0.000 0.766 68 Q N 2.935 122.729 119.800 -0.010 0.000 2.269 68 Q HA 0.615 4.955 4.340 -0.000 0.000 0.263 68 Q C 0.095 176.089 176.000 -0.010 0.000 0.983 68 Q CA -0.483 55.314 55.803 -0.010 0.000 0.777 68 Q CB 1.492 30.223 28.738 -0.011 0.000 1.273 68 Q HN 1.061 nan 8.270 nan 0.000 0.440 69 G N 2.534 111.328 108.800 -0.010 0.000 2.505 69 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.191 69 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.191 69 G C -0.325 174.570 174.900 -0.008 0.000 0.542 69 G CA 0.548 45.642 45.100 -0.009 0.000 0.917 69 G HN 0.831 nan 8.290 nan 0.000 0.336 70 Q N 1.062 120.858 119.800 -0.008 0.000 3.052 70 Q HA 0.723 5.063 4.340 -0.000 0.000 0.218 70 Q C 1.823 177.819 176.000 -0.006 0.000 1.162 70 Q CA 1.085 56.884 55.803 -0.007 0.000 0.379 70 Q CB 0.431 29.165 28.738 -0.006 0.000 5.651 70 Q HN 1.007 nan 8.270 nan 0.000 0.323 71 V N -1.120 118.790 119.914 -0.006 0.000 3.103 71 V HA 0.195 4.315 4.120 -0.000 0.000 0.229 71 V C -1.398 174.692 176.094 -0.006 0.000 1.304 71 V CA 0.177 62.474 62.300 -0.005 0.000 1.298 71 V CB -0.559 31.262 31.823 -0.004 0.000 1.093 71 V HN 0.673 nan 8.190 nan 0.000 0.489 72 P HA 0.181 nan 4.420 nan 0.000 0.220 72 P C 0.659 177.954 177.300 -0.008 0.000 1.144 72 P CA 1.812 64.908 63.100 -0.006 0.000 0.800 72 P CB -0.199 31.498 31.700 -0.005 0.000 0.772 73 G N -1.325 107.470 108.800 -0.008 0.000 2.236 73 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.231 73 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.231 73 G C -1.149 173.744 174.900 -0.012 0.000 1.334 73 G CA -0.415 44.678 45.100 -0.010 0.000 1.137 73 G HN 0.279 nan 8.290 nan 0.000 0.482 74 E N 0.050 120.241 120.200 -0.014 0.000 2.391 74 E HA 0.477 4.827 4.350 -0.000 0.000 0.255 74 E C 0.430 177.020 176.600 -0.017 0.000 1.187 74 E CA -0.437 55.953 56.400 -0.017 0.000 0.941 74 E CB 0.352 30.039 29.700 -0.021 0.000 1.010 74 E HN 0.639 nan 8.360 nan 0.000 0.458 75 I N 1.756 122.315 120.570 -0.018 0.000 2.355 75 I HA 0.312 4.482 4.170 -0.000 0.000 0.288 75 I C -0.289 175.814 176.117 -0.023 0.000 0.999 75 I CA -1.285 60.005 61.300 -0.016 0.000 1.163 75 I CB 0.439 38.432 38.000 -0.011 0.000 1.316 75 I HN 0.448 nan 8.210 nan 0.000 0.454 76 K N 7.723 128.107 120.400 -0.026 0.000 2.319 76 K HA 0.071 4.391 4.320 -0.000 0.000 0.277 76 K C -0.076 176.506 176.600 -0.030 0.000 1.111 76 K CA 0.368 56.631 56.287 -0.040 0.000 1.093 76 K CB 0.015 32.493 32.500 -0.036 0.000 0.910 76 K HN 0.795 nan 8.250 nan 0.000 0.452 77 R N 3.812 124.289 120.500 -0.038 0.000 2.744 77 R HA 0.547 4.887 4.340 -0.000 0.000 0.279 77 R C -2.485 173.813 176.300 -0.003 0.000 0.977 77 R CA -2.026 54.073 56.100 -0.002 0.000 0.906 77 R CB 0.729 31.032 30.300 0.005 0.000 1.197 77 R HN 0.293 nan 8.270 nan 0.000 0.463 78 P HA 0.052 nan 4.420 nan 0.000 0.265 78 P C -0.916 176.624 177.300 0.400 0.000 1.222 78 P CA 0.001 63.301 63.100 0.334 0.000 0.767 78 P CB 0.603 32.659 31.700 0.593 0.000 0.801 79 R N 2.937 123.636 120.500 0.331 0.000 2.457 79 R HA 0.446 4.786 4.340 -0.000 0.000 0.284 79 R C -0.327 176.305 176.300 0.554 0.000 1.024 79 R CA -0.532 55.762 56.100 0.323 0.000 1.025 79 R CB 1.044 31.410 30.300 0.109 0.000 1.063 79 R HN 0.511 nan 8.270 nan 0.000 0.493 80 Y N 1.137 121.463 120.300 0.043 0.000 2.376 80 Y HA 0.110 4.660 4.550 -0.000 0.000 0.326 80 Y C 0.059 175.942 175.900 -0.028 0.000 0.970 80 Y CA -1.170 56.920 58.100 -0.017 0.000 1.248 80 Y CB 1.966 40.410 38.460 -0.028 0.000 1.117 80 Y HN 0.463 nan 8.280 nan 0.000 0.476 81 Q N 2.629 122.464 119.800 0.058 0.000 2.313 81 Q HA 0.388 4.728 4.340 -0.000 0.000 0.266 81 Q C -0.116 175.892 176.000 0.013 0.000 0.989 81 Q CA -0.109 55.709 55.803 0.025 0.000 0.890 81 Q CB 1.236 29.970 28.738 -0.007 0.000 1.200 81 Q HN 0.769 nan 8.270 nan 0.000 0.396 82 G N 2.128 110.941 108.800 0.022 0.000 2.348 82 G HA2 0.547 4.507 3.960 -0.000 0.000 0.312 82 G HA3 0.547 4.507 3.960 -0.000 0.000 0.312 82 G C -1.525 173.377 174.900 0.004 0.000 1.126 82 G CA -0.395 44.713 45.100 0.013 0.000 0.865 82 G HN 0.712 nan 8.290 nan 0.000 0.474 83 V N 3.206 123.117 119.914 -0.004 0.000 2.610 83 V HA 0.373 4.492 4.120 -0.000 0.000 0.298 83 V C -0.346 175.749 176.094 0.002 0.000 1.067 83 V CA -1.125 61.177 62.300 0.003 0.000 0.894 83 V CB 1.126 32.952 31.823 0.006 0.000 1.015 83 V HN 0.840 nan 8.190 nan 0.000 0.432 84 N N 4.420 123.127 118.700 0.012 0.000 2.444 84 N HA 0.287 5.027 4.740 -0.000 0.000 0.255 84 N C 1.036 176.551 175.510 0.010 0.000 1.255 84 N CA 0.132 53.190 53.050 0.013 0.000 0.933 84 N CB 1.307 39.804 38.487 0.016 0.000 1.143 84 N HN 0.847 nan 8.380 nan 0.000 0.453 85 L N -0.157 121.070 121.223 0.007 0.000 2.592 85 L HA 0.163 4.503 4.340 -0.000 0.000 0.227 85 L C 1.753 178.615 176.870 -0.012 0.000 1.127 85 L CA 0.383 55.218 54.840 -0.009 0.000 0.884 85 L CB -0.255 41.803 42.059 -0.001 0.000 1.065 85 L HN 0.520 nan 8.230 nan 0.000 0.457 86 K N -0.710 119.692 120.400 0.003 0.000 2.432 86 K HA -0.011 4.309 4.320 -0.000 0.000 0.196 86 K C 0.544 177.154 176.600 0.017 0.000 1.038 86 K CA 0.964 57.255 56.287 0.007 0.000 0.986 86 K CB 0.080 32.587 32.500 0.011 0.000 0.782 86 K HN 0.276 nan 8.250 nan 0.000 0.485 87 D N 0.231 120.646 120.400 0.025 0.000 2.441 87 D HA 0.011 4.651 4.640 -0.000 0.000 0.210 87 D C 1.347 177.694 176.300 0.078 0.000 1.102 87 D CA 0.085 54.118 54.000 0.055 0.000 0.840 87 D CB 0.538 41.371 40.800 0.056 0.000 0.990 87 D HN 0.144 nan 8.370 nan 0.000 0.505 88 L N 1.344 122.571 121.223 0.006 0.000 2.145 88 L HA 0.225 4.565 4.340 -0.000 0.000 0.201 88 L C 2.115 178.807 176.870 -0.297 0.000 1.075 88 L CA 1.101 55.880 54.840 -0.101 0.000 0.773 88 L CB -0.609 41.383 42.059 -0.111 0.000 0.936 88 L HN -0.101 nan 8.230 nan 0.000 0.451 89 A N -0.182 122.534 122.820 -0.173 0.000 2.245 89 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 89 A C 2.243 179.764 177.584 -0.106 0.000 1.171 89 A CA 1.113 53.048 52.037 -0.169 0.000 0.688 89 A CB -0.888 18.065 19.000 -0.077 0.000 0.781 89 A HN 0.440 nan 8.150 nan 0.000 0.479 90 R N -0.342 120.157 120.500 -0.003 0.000 2.204 90 R HA -0.175 4.165 4.340 -0.000 0.000 0.253 90 R C 0.065 176.554 176.300 0.315 0.000 1.172 90 R CA 1.941 58.157 56.100 0.192 0.000 0.994 90 R CB -0.565 29.934 30.300 0.332 0.000 0.874 90 R HN 0.625 nan 8.270 nan 0.000 0.462 91 F N -3.053 116.902 119.950 0.008 0.000 2.950 91 F HA 0.693 5.220 4.527 -0.000 0.000 0.327 91 F C -0.598 175.208 175.800 0.010 0.000 1.197 91 F CA -1.673 56.331 58.000 0.008 0.000 0.954 91 F CB 0.838 39.842 39.000 0.007 0.000 1.442 91 F HN -0.161 nan 8.300 nan 0.000 0.509 92 E N -1.190 119.073 120.200 0.105 0.000 2.460 92 E HA 0.601 4.951 4.350 -0.000 0.000 0.277 92 E C -0.175 176.466 176.600 0.068 0.000 1.010 92 E CA -0.342 56.046 56.400 -0.020 0.000 0.838 92 E CB 2.238 31.933 29.700 -0.009 0.000 1.448 92 E HN 1.279 nan 8.360 nan 0.000 0.462 93 G N 1.263 110.076 108.800 0.021 0.000 2.731 93 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.218 93 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.218 93 G C -0.880 174.038 174.900 0.030 0.000 1.349 93 G CA 0.031 45.157 45.100 0.043 0.000 1.225 93 G HN 0.524 nan 8.290 nan 0.000 0.526 94 E N 0.704 120.938 120.200 0.057 0.000 2.331 94 E HA 0.499 4.848 4.350 -0.000 0.000 0.243 94 E C -0.186 176.462 176.600 0.080 0.000 0.925 94 E CA -0.561 55.867 56.400 0.047 0.000 0.760 94 E CB 1.345 31.069 29.700 0.040 0.000 1.254 94 E HN 1.033 nan 8.360 nan 0.000 0.419 95 V N 2.111 122.060 119.914 0.058 0.000 2.406 95 V HA 0.718 4.838 4.120 -0.000 0.000 0.272 95 V C -0.071 176.070 176.094 0.078 0.000 1.043 95 V CA 0.002 62.363 62.300 0.101 0.000 0.915 95 V CB 0.688 32.502 31.823 -0.015 0.000 0.988 95 V HN 0.632 nan 8.190 nan 0.000 0.466 96 T N 2.916 117.524 114.554 0.091 0.000 2.816 96 T HA 0.718 5.068 4.350 -0.000 0.000 0.299 96 T C -3.102 171.632 174.700 0.056 0.000 1.230 96 T CA -2.020 60.112 62.100 0.054 0.000 1.007 96 T CB 1.959 70.847 68.868 0.033 0.000 1.289 96 T HN 0.480 nan 8.240 nan 0.000 0.508 97 P HA 0.164 nan 4.420 nan 0.000 0.272 97 P C 0.704 178.025 177.300 0.034 0.000 1.239 97 P CA 0.938 64.064 63.100 0.044 0.000 0.807 97 P CB 0.187 31.931 31.700 0.072 0.000 0.951 98 E N -0.612 119.603 120.200 0.025 0.000 4.609 98 E HA -0.297 4.053 4.350 -0.000 0.000 0.178 98 E C 1.041 177.650 176.600 0.015 0.000 1.274 98 E CA 2.002 58.412 56.400 0.016 0.000 2.344 98 E CB -2.178 27.530 29.700 0.014 0.000 1.833 98 E HN 0.246 nan 8.360 nan 0.000 0.404 99 L N 0.478 121.719 121.223 0.030 0.000 2.187 99 L HA 0.016 4.356 4.340 -0.000 0.000 0.213 99 L C 1.604 178.488 176.870 0.024 0.000 1.100 99 L CA 1.806 56.667 54.840 0.034 0.000 0.765 99 L CB -0.397 41.716 42.059 0.089 0.000 0.904 99 L HN 0.391 nan 8.230 nan 0.000 0.437 100 L N -2.087 119.164 121.223 0.047 0.000 2.467 100 L HA 0.084 4.424 4.340 -0.000 0.000 0.193 100 L C 2.184 179.056 176.870 0.004 0.000 1.324 100 L CA 1.247 56.113 54.840 0.044 0.000 2.976 100 L CB -1.513 40.583 42.059 0.062 0.000 2.863 100 L HN 0.089 nan 8.230 nan 0.000 1.094 101 V N 0.735 120.654 119.914 0.007 0.000 2.456 101 V HA -0.472 3.648 4.120 -0.000 0.000 0.173 101 V C 2.690 178.776 176.094 -0.013 0.000 1.012 101 V CA 2.973 65.272 62.300 -0.001 0.000 1.403 101 V CB -0.686 31.138 31.823 0.002 0.000 1.101 101 V HN 0.831 nan 8.190 nan 0.000 0.477 102 R N 1.570 122.059 120.500 -0.017 0.000 2.388 102 R HA 0.049 4.388 4.340 -0.000 0.000 0.233 102 R C 0.346 176.617 176.300 -0.048 0.000 1.156 102 R CA 1.478 57.561 56.100 -0.029 0.000 1.036 102 R CB -1.102 29.180 30.300 -0.030 0.000 0.847 102 R HN 1.276 nan 8.270 nan 0.000 0.483 103 A N -3.407 119.381 122.820 -0.052 0.000 2.586 103 A HA 0.514 4.833 4.320 -0.000 0.000 0.290 103 A C 0.455 178.012 177.584 -0.045 0.000 1.086 103 A CA -0.177 51.815 52.037 -0.075 0.000 0.665 103 A CB 0.289 19.198 19.000 -0.151 0.000 1.279 103 A HN 0.264 nan 8.150 nan 0.000 0.423 104 G N -0.711 108.065 108.800 -0.038 0.000 2.690 104 G HA2 -0.099 3.860 3.960 -0.000 0.000 0.334 104 G HA3 -0.099 3.860 3.960 -0.000 0.000 0.334 104 G C 0.070 174.976 174.900 0.009 0.000 1.250 104 G CA 1.348 46.448 45.100 0.001 0.000 0.994 104 G HN 1.573 nan 8.290 nan 0.000 0.549 105 L N -0.072 121.165 121.223 0.023 0.000 2.335 105 L HA 0.921 5.261 4.340 -0.000 0.000 0.268 105 L C 1.123 177.999 176.870 0.010 0.000 1.016 105 L CA 0.114 54.964 54.840 0.016 0.000 0.805 105 L CB 1.152 43.224 42.059 0.020 0.000 1.311 105 L HN 0.958 nan 8.230 nan 0.000 0.456 106 L N -1.679 119.546 121.223 0.005 0.000 5.611 106 L HA -0.188 4.152 4.340 -0.000 0.000 0.053 106 L C -0.220 176.653 176.870 0.004 0.000 3.520 106 L CA 1.240 56.080 54.840 -0.000 0.000 0.999 106 L CB -1.158 40.898 42.059 -0.005 0.000 3.301 106 L HN 0.911 nan 8.230 nan 0.000 1.168 107 K N 0.434 120.836 120.400 0.004 0.000 4.868 107 K HA -0.252 4.067 4.320 -0.000 0.000 0.324 107 K C 0.204 176.813 176.600 0.015 0.000 0.971 107 K CA 1.106 57.397 56.287 0.007 0.000 1.034 107 K CB -1.548 30.954 32.500 0.003 0.000 1.672 107 K HN 0.574 nan 8.250 nan 0.000 0.426 108 K N -1.214 119.201 120.400 0.024 0.000 3.363 108 K HA -0.221 4.098 4.320 -0.000 0.000 0.313 108 K C 1.413 178.053 176.600 0.066 0.000 1.259 108 K CA 1.657 57.973 56.287 0.048 0.000 0.942 108 K CB -1.933 30.589 32.500 0.036 0.000 1.229 108 K HN 0.871 nan 8.250 nan 0.000 0.440 109 G N -0.659 108.165 108.800 0.040 0.000 2.601 109 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.214 109 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.214 109 G C 0.434 175.397 174.900 0.106 0.000 1.132 109 G CA 1.075 46.202 45.100 0.044 0.000 0.761 109 G HN 0.399 nan 8.290 nan 0.000 0.550 110 Y N -1.677 118.552 120.300 -0.118 0.000 2.928 110 Y HA -0.255 4.295 4.550 -0.000 0.000 0.464 110 Y C 0.727 176.380 175.900 -0.412 0.000 1.218 110 Y CA 0.067 58.049 58.100 -0.196 0.000 2.423 110 Y CB -0.929 37.444 38.460 -0.144 0.000 1.255 110 Y HN 0.280 nan 8.280 nan 0.000 0.636 111 R N 1.356 121.343 120.500 -0.854 0.000 2.466 111 R HA 0.165 4.505 4.340 -0.000 0.000 0.280 111 R C -0.292 175.443 176.300 -0.943 0.000 0.926 111 R CA 0.777 55.958 56.100 -1.533 0.000 1.127 111 R CB -0.390 28.781 30.300 -1.882 0.000 0.871 111 R HN 0.478 nan 8.270 nan 0.000 0.421 112 L N 4.110 124.783 121.223 -0.917 0.000 2.276 112 L HA 0.386 4.726 4.340 -0.000 0.000 0.286 112 L C -0.728 176.034 176.870 -0.181 0.000 1.024 112 L CA -0.303 54.380 54.840 -0.263 0.000 0.826 112 L CB 1.010 43.039 42.059 -0.050 0.000 1.211 112 L HN 0.614 nan 8.230 nan 0.000 0.422 113 K N 7.183 127.491 120.400 -0.154 0.000 2.394 113 K HA 0.446 4.766 4.320 -0.000 0.000 0.260 113 K C -0.239 176.260 176.600 -0.168 0.000 0.967 113 K CA -0.696 55.499 56.287 -0.153 0.000 0.855 113 K CB 1.371 33.896 32.500 0.042 0.000 1.101 113 K HN 0.763 nan 8.250 nan 0.000 0.433 114 I N 2.481 122.860 120.570 -0.318 0.000 2.970 114 I HA 0.602 4.771 4.170 -0.000 0.000 0.310 114 I C -0.815 175.267 176.117 -0.059 0.000 1.010 114 I CA -0.743 60.454 61.300 -0.172 0.000 1.228 114 I CB 0.629 38.526 38.000 -0.173 0.000 1.433 114 I HN 0.700 nan 8.210 nan 0.000 0.573 115 L N 1.127 122.354 121.223 0.008 0.000 3.061 115 L HA 0.883 5.223 4.340 -0.000 0.000 0.310 115 L C -0.261 176.628 176.870 0.032 0.000 0.840 115 L CA -0.112 54.754 54.840 0.043 0.000 1.090 115 L CB -0.488 41.592 42.059 0.035 0.000 1.699 115 L HN 1.458 nan 8.230 nan 0.000 0.355 116 G N -1.354 107.465 108.800 0.031 0.000 2.373 116 G HA2 0.205 4.165 3.960 -0.000 0.000 0.634 116 G HA3 0.205 4.165 3.960 -0.000 0.000 0.634 116 G C -0.698 174.214 174.900 0.021 0.000 1.267 116 G CA 0.007 45.121 45.100 0.023 0.000 1.008 116 G HN 1.023 nan 8.290 nan 0.000 0.497 117 E N -0.402 119.808 120.200 0.016 0.000 3.788 117 E HA 0.522 4.872 4.350 -0.000 0.000 0.520 117 E C 1.584 178.191 176.600 0.011 0.000 0.441 117 E CA -0.039 56.369 56.400 0.014 0.000 3.107 117 E CB -0.327 29.381 29.700 0.012 0.000 2.281 117 E HN 2.002 nan 8.360 nan 0.000 0.492 118 G N 0.640 109.445 108.800 0.009 0.000 2.574 118 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.295 118 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.295 118 G C -0.420 174.482 174.900 0.004 0.000 1.300 118 G CA 0.264 45.367 45.100 0.006 0.000 0.944 118 G HN 0.411 nan 8.290 nan 0.000 0.551 119 E N -0.346 119.853 120.200 -0.001 0.000 2.829 119 E HA 0.524 4.874 4.350 -0.000 0.000 0.350 119 E C 0.458 177.051 176.600 -0.012 0.000 1.119 119 E CA 0.248 56.646 56.400 -0.003 0.000 0.764 119 E CB 0.646 30.345 29.700 -0.003 0.000 1.576 119 E HN 1.151 nan 8.360 nan 0.000 0.379 120 A N 2.220 125.031 122.820 -0.015 0.000 2.507 120 A HA 0.258 4.578 4.320 -0.000 0.000 0.235 120 A C 0.378 177.944 177.584 -0.031 0.000 1.070 120 A CA 0.238 52.256 52.037 -0.032 0.000 0.768 120 A CB 0.425 19.407 19.000 -0.030 0.000 1.011 120 A HN 0.203 nan 8.150 nan 0.000 0.502 121 K N 1.235 121.608 120.400 -0.045 0.000 2.177 121 K HA 0.510 4.830 4.320 -0.000 0.000 0.238 121 K C -2.530 174.047 176.600 -0.037 0.000 1.015 121 K CA -1.845 54.420 56.287 -0.036 0.000 0.922 121 K CB 0.334 32.812 32.500 -0.036 0.000 1.127 121 K HN 0.499 nan 8.250 nan 0.000 0.469 122 P HA 0.109 nan 4.420 nan 0.000 0.267 122 P C -1.029 176.253 177.300 -0.029 0.000 1.205 122 P CA 0.040 63.124 63.100 -0.026 0.000 0.765 122 P CB 0.046 31.734 31.700 -0.021 0.000 0.828 123 L N -0.668 120.539 121.223 -0.027 0.000 4.000 123 L HA 0.279 4.619 4.340 -0.000 0.000 0.243 123 L C -0.533 176.328 176.870 -0.014 0.000 1.026 123 L CA -0.916 53.910 54.840 -0.025 0.000 1.377 123 L CB -0.105 41.927 42.059 -0.045 0.000 1.954 123 L HN 0.032 nan 8.230 nan 0.000 0.710 124 K N 1.752 122.148 120.400 -0.007 0.000 2.397 124 K HA 0.075 4.395 4.320 -0.000 0.000 0.263 124 K C -0.093 176.523 176.600 0.025 0.000 1.143 124 K CA 0.588 56.877 56.287 0.004 0.000 1.207 124 K CB 0.877 33.377 32.500 -0.000 0.000 0.804 124 K HN 0.483 nan 8.250 nan 0.000 0.494 125 V N 5.872 125.822 119.914 0.060 0.000 2.334 125 V HA 0.181 4.301 4.120 -0.000 0.000 0.281 125 V C -0.064 176.135 176.094 0.176 0.000 1.016 125 V CA -0.775 61.584 62.300 0.099 0.000 0.832 125 V CB 1.344 33.235 31.823 0.114 0.000 0.999 125 V HN 0.425 nan 8.190 nan 0.000 0.439 126 V N 6.680 126.657 119.914 0.106 0.000 3.051 126 V HA 0.827 4.946 4.120 -0.000 0.000 0.306 126 V C 0.795 176.925 176.094 0.060 0.000 1.083 126 V CA 0.804 63.162 62.300 0.097 0.000 1.104 126 V CB 0.934 32.767 31.823 0.016 0.000 1.027 126 V HN 1.346 nan 8.190 nan 0.000 0.483 127 A N 1.186 124.006 122.820 0.001 0.000 2.552 127 A HA 0.565 4.885 4.320 -0.000 0.000 0.308 127 A C 0.070 177.514 177.584 -0.234 0.000 1.114 127 A CA -0.321 51.614 52.037 -0.170 0.000 0.610 127 A CB 0.621 19.224 19.000 -0.660 0.000 1.402 127 A HN 0.828 nan 8.150 nan 0.000 0.563 128 H N -0.807 118.108 119.070 -0.259 0.000 2.927 128 H HA 0.572 5.128 4.556 -0.000 0.000 0.255 128 H C 0.478 175.774 175.328 -0.052 0.000 0.974 128 H CA 0.881 56.819 56.048 -0.183 0.000 1.199 128 H CB 1.258 30.780 29.762 -0.400 0.000 1.447 128 H HN 1.084 nan 8.280 nan 0.000 0.467 129 A N 0.745 123.538 122.820 -0.044 0.000 2.605 129 A HA 0.560 4.880 4.320 -0.000 0.000 0.294 129 A C -1.912 175.540 177.584 -0.220 0.000 1.062 129 A CA -0.567 51.520 52.037 0.083 0.000 0.682 129 A CB 1.047 20.194 19.000 0.245 0.000 1.278 129 A HN 0.078 nan 8.150 nan 0.000 0.410 130 F N 0.265 120.260 119.950 0.076 0.000 2.629 130 F HA 0.641 5.168 4.527 -0.000 0.000 0.316 130 F C 0.718 176.544 175.800 0.043 0.000 1.081 130 F CA -0.712 57.318 58.000 0.050 0.000 0.954 130 F CB 2.448 41.465 39.000 0.029 0.000 1.337 130 F HN 0.496 nan 8.300 nan 0.000 0.474 131 S N 0.239 116.074 115.700 0.226 0.000 2.610 131 S HA 0.182 4.652 4.470 -0.000 0.000 0.273 131 S C 0.954 175.619 174.600 0.108 0.000 1.274 131 S CA -0.965 57.313 58.200 0.130 0.000 1.023 131 S CB 1.572 64.825 63.200 0.088 0.000 0.962 131 S HN 0.725 nan 8.310 nan 0.000 0.523 132 K N 0.982 121.425 120.400 0.070 0.000 2.360 132 K HA -0.133 4.187 4.320 -0.000 0.000 0.201 132 K C 1.934 178.557 176.600 0.039 0.000 1.046 132 K CA 1.341 57.655 56.287 0.046 0.000 0.940 132 K CB -0.100 32.419 32.500 0.032 0.000 0.748 132 K HN 0.516 nan 8.250 nan 0.000 0.465 133 S N -0.413 115.316 115.700 0.048 0.000 2.370 133 S HA 0.062 4.531 4.470 -0.000 0.000 0.214 133 S C 1.973 176.606 174.600 0.055 0.000 1.033 133 S CA 0.688 58.913 58.200 0.041 0.000 0.941 133 S CB -0.294 62.929 63.200 0.037 0.000 0.886 133 S HN 0.412 nan 8.310 nan 0.000 0.521 134 A N 2.748 125.620 122.820 0.086 0.000 1.954 134 A HA -0.129 4.191 4.320 -0.000 0.000 0.222 134 A C 2.191 179.851 177.584 0.126 0.000 1.199 134 A CA 1.865 53.978 52.037 0.126 0.000 0.657 134 A CB -1.161 17.953 19.000 0.190 0.000 0.823 134 A HN 0.552 nan 8.150 nan 0.000 0.463 135 L N -0.415 120.864 121.223 0.093 0.000 1.925 135 L HA -0.137 4.203 4.340 -0.000 0.000 0.215 135 L C 2.507 179.363 176.870 -0.024 0.000 1.082 135 L CA 2.439 57.265 54.840 -0.023 0.000 0.764 135 L CB -1.493 40.528 42.059 -0.063 0.000 0.887 135 L HN 0.457 nan 8.230 nan 0.000 0.432 136 E N 0.280 120.471 120.200 -0.015 0.000 2.172 136 E HA -0.288 4.062 4.350 -0.000 0.000 0.213 136 E C 1.972 178.567 176.600 -0.007 0.000 1.051 136 E CA 1.355 57.746 56.400 -0.014 0.000 0.860 136 E CB -0.444 29.253 29.700 -0.004 0.000 0.755 136 E HN 0.423 nan 8.360 nan 0.000 0.462 137 K N 0.289 120.693 120.400 0.008 0.000 2.059 137 K HA -0.180 4.140 4.320 -0.000 0.000 0.212 137 K C 2.224 178.826 176.600 0.003 0.000 1.050 137 K CA 1.479 57.772 56.287 0.011 0.000 0.927 137 K CB -0.457 32.058 32.500 0.025 0.000 0.714 137 K HN 0.269 nan 8.250 nan 0.000 0.447 138 L N -0.985 120.239 121.223 0.003 0.000 2.607 138 L HA 0.259 4.599 4.340 -0.000 0.000 0.228 138 L C 1.757 178.610 176.870 -0.029 0.000 1.123 138 L CA 0.809 55.645 54.840 -0.008 0.000 0.890 138 L CB -0.166 41.897 42.059 0.007 0.000 1.103 138 L HN -0.090 nan 8.230 nan 0.000 0.468 139 K N 1.297 121.675 120.400 -0.036 0.000 2.211 139 K HA -0.130 4.190 4.320 -0.000 0.000 0.204 139 K C 1.941 178.519 176.600 -0.036 0.000 1.047 139 K CA 1.332 57.589 56.287 -0.049 0.000 0.935 139 K CB -0.112 32.361 32.500 -0.045 0.000 0.728 139 K HN 0.517 nan 8.250 nan 0.000 0.452 140 A N 0.650 123.455 122.820 -0.025 0.000 2.084 140 A HA 0.050 4.370 4.320 -0.000 0.000 0.221 140 A C 0.717 178.288 177.584 -0.022 0.000 1.161 140 A CA 1.460 53.485 52.037 -0.020 0.000 0.653 140 A CB -0.348 18.643 19.000 -0.015 0.000 0.802 140 A HN 0.492 nan 8.150 nan 0.000 0.457 141 A N -3.242 119.563 122.820 -0.026 0.000 1.818 141 A HA 0.548 4.868 4.320 -0.000 0.000 0.267 141 A C 0.059 177.626 177.584 -0.028 0.000 0.972 141 A CA 0.215 52.236 52.037 -0.026 0.000 0.890 141 A CB -0.323 18.665 19.000 -0.021 0.000 0.973 141 A HN 1.881 nan 8.150 nan 0.000 0.332 142 G N 0.308 109.088 108.800 -0.034 0.000 2.565 142 G HA2 0.856 4.816 3.960 -0.000 0.000 0.142 142 G HA3 0.856 4.816 3.960 -0.000 0.000 0.142 142 G C 0.032 174.908 174.900 -0.041 0.000 1.181 142 G CA 0.438 45.518 45.100 -0.032 0.000 1.066 142 G HN 2.053 nan 8.290 nan 0.000 0.530 143 G N -1.035 107.737 108.800 -0.047 0.000 2.659 143 G HA2 0.547 4.507 3.960 -0.000 0.000 0.296 143 G HA3 0.547 4.507 3.960 -0.000 0.000 0.296 143 G C -1.119 173.690 174.900 -0.151 0.000 1.369 143 G CA -0.237 44.827 45.100 -0.061 0.000 0.937 143 G HN 0.343 nan 8.290 nan 0.000 0.485 144 E N 0.405 120.507 120.200 -0.163 0.000 2.585 144 E HA 0.258 4.608 4.350 -0.000 0.000 0.206 144 E C -2.177 174.340 176.600 -0.138 0.000 1.007 144 E CA -1.191 55.041 56.400 -0.280 0.000 1.028 144 E CB 0.645 30.212 29.700 -0.221 0.000 1.087 144 E HN 0.315 nan 8.360 nan 0.000 0.455 145 P HA 0.020 nan 4.420 nan 0.000 0.268 145 P C -0.311 177.070 177.300 0.136 0.000 1.208 145 P CA -0.010 63.120 63.100 0.050 0.000 0.777 145 P CB 0.993 32.736 31.700 0.071 0.000 0.875 146 V N 1.839 121.792 119.914 0.065 0.000 3.257 146 V HA 0.286 4.406 4.120 -0.000 0.000 0.313 146 V C -0.384 175.682 176.094 -0.046 0.000 1.630 146 V CA -0.671 61.679 62.300 0.084 0.000 0.960 146 V CB 0.345 32.245 31.823 0.128 0.000 1.001 146 V HN 0.582 nan 8.190 nan 0.000 0.485 147 L N 1.657 122.863 121.223 -0.029 0.000 4.970 147 L HA -0.041 4.298 4.340 -0.000 0.000 0.147 147 L C -0.216 176.597 176.870 -0.096 0.000 1.608 147 L CA 1.563 56.369 54.840 -0.057 0.000 1.932 147 L CB -1.231 40.831 42.059 0.005 0.000 2.109 147 L HN 1.156 nan 8.230 nan 0.000 0.812 148 L N -2.993 118.200 121.223 -0.051 0.000 2.653 148 L HA 0.728 5.068 4.340 -0.000 0.000 0.257 148 L C -0.681 176.179 176.870 -0.015 0.000 0.969 148 L CA -0.514 54.298 54.840 -0.046 0.000 0.869 148 L CB 1.263 43.286 42.059 -0.060 0.000 1.439 148 L HN 0.883 nan 8.230 nan 0.000 0.414 149 E N 1.210 121.402 120.200 -0.012 0.000 3.666 149 E HA 0.812 5.162 4.350 -0.000 0.000 0.230 149 E C -0.979 175.621 176.600 0.000 0.000 1.235 149 E CA 0.323 56.722 56.400 -0.002 0.000 1.096 149 E CB 0.597 30.296 29.700 -0.002 0.000 1.287 149 E HN 1.192 nan 8.360 nan 0.000 0.406 150 A N 0.000 122.822 122.820 0.004 0.000 2.254 150 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 150 A CA 0.000 52.041 52.037 0.007 0.000 0.836 150 A CB 0.000 19.001 19.000 0.001 0.000 0.831 150 A HN 0.000 nan 8.150 nan 0.000 0.486