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 3pzy_1_A DATA FIRST_RESID 3 DATA SEQUENCE TRSARVIIAS TRASSXXXXD RCGPIITEWL AQQGFSSAQP EVVADGSPVG DATA SEQUENCE EALRKAIDDD VDVILTSGGT GIAPTDSTPD QTVAVVDYLI PGLAEAIRRS DATA SEQUENCE GLPKVPTSVL SRGVCGVAGQ TLIVNLPGSP GGVRDGLGVL AGVLDHALDQ DATA SEQUENCE LAGK 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.695 174.700 -0.008 0.000 1.109 3 T CA 0.000 62.102 62.100 0.003 0.000 1.349 3 T CB 0.000 68.884 68.868 0.026 0.000 0.612 4 R N 1.123 121.619 120.500 -0.007 0.000 2.593 4 R HA 0.579 4.921 4.340 0.003 0.000 0.258 4 R C -0.150 176.227 176.300 0.127 0.000 1.410 4 R CA -0.429 55.638 56.100 -0.055 0.000 1.537 4 R CB 0.275 30.438 30.300 -0.228 0.000 1.362 4 R HN 0.726 nan 8.270 nan 0.000 0.734 5 S N -0.607 115.227 115.700 0.223 0.000 2.621 5 S HA 0.947 5.419 4.470 0.003 0.000 0.302 5 S C -0.197 174.549 174.600 0.243 0.000 1.093 5 S CA -0.710 57.622 58.200 0.220 0.000 1.017 5 S CB 2.325 65.592 63.200 0.112 0.000 1.077 5 S HN 0.390 nan 8.310 nan 0.000 0.517 6 A N 1.430 124.340 122.820 0.150 0.000 2.572 6 A HA 0.878 5.200 4.320 0.003 0.000 0.295 6 A C -1.100 176.497 177.584 0.022 0.000 1.072 6 A CA -0.992 51.067 52.037 0.037 0.000 0.691 6 A CB 1.429 20.378 19.000 -0.084 0.000 1.291 6 A HN 0.662 nan 8.150 nan 0.000 0.404 7 R N 0.148 120.643 120.500 -0.008 0.000 2.750 7 R HA 0.705 5.047 4.340 0.003 0.000 0.281 7 R C -1.485 174.800 176.300 -0.024 0.000 0.972 7 R CA -0.659 55.437 56.100 -0.007 0.000 0.912 7 R CB 1.884 32.182 30.300 -0.005 0.000 1.187 7 R HN 0.516 nan 8.270 nan 0.000 0.464 8 V N 3.891 123.795 119.914 -0.017 0.000 2.540 8 V HA 0.575 4.697 4.120 0.003 0.000 0.302 8 V C -0.035 176.046 176.094 -0.021 0.000 1.035 8 V CA -0.711 61.574 62.300 -0.025 0.000 0.873 8 V CB 2.131 33.945 31.823 -0.015 0.000 0.992 8 V HN 0.561 nan 8.190 nan 0.000 0.428 9 I N 5.353 125.906 120.570 -0.029 0.000 2.447 9 I HA 0.470 4.642 4.170 0.003 0.000 0.287 9 I C -0.998 175.103 176.117 -0.028 0.000 1.023 9 I CA -0.538 60.748 61.300 -0.025 0.000 1.083 9 I CB 2.039 40.024 38.000 -0.026 0.000 1.245 9 I HN 0.327 nan 8.210 nan 0.000 0.434 10 I N 5.393 125.949 120.570 -0.022 0.000 2.330 10 I HA 0.395 4.567 4.170 0.003 0.000 0.289 10 I C 0.497 176.602 176.117 -0.020 0.000 1.001 10 I CA -0.518 60.768 61.300 -0.023 0.000 1.193 10 I CB 1.404 39.393 38.000 -0.018 0.000 1.345 10 I HN 0.568 nan 8.210 nan 0.000 0.461 11 A N 4.989 127.796 122.820 -0.023 0.000 2.366 11 A HA 0.581 4.904 4.320 0.003 0.000 0.322 11 A C 0.174 177.747 177.584 -0.018 0.000 1.397 11 A CA -0.247 51.779 52.037 -0.020 0.000 0.984 11 A CB 0.372 19.359 19.000 -0.022 0.000 1.149 11 A HN 0.655 nan 8.150 nan 0.000 0.540 12 S N 1.861 117.553 115.700 -0.014 0.000 2.599 12 S HA 0.314 4.786 4.470 0.003 0.000 0.269 12 S C 0.846 175.440 174.600 -0.010 0.000 1.135 12 S CA 0.012 58.205 58.200 -0.013 0.000 1.027 12 S CB 0.720 63.912 63.200 -0.013 0.000 1.129 12 S HN 0.586 nan 8.310 nan 0.000 0.458 13 T N 3.900 118.448 114.554 -0.010 0.000 2.746 13 T HA -0.062 4.290 4.350 0.003 0.000 0.267 13 T C 2.704 177.399 174.700 -0.007 0.000 1.039 13 T CA 1.975 64.070 62.100 -0.008 0.000 1.142 13 T CB -0.435 68.429 68.868 -0.007 0.000 0.866 13 T HN 0.795 nan 8.240 nan 0.000 0.444 14 R N 1.348 121.844 120.500 -0.007 0.000 2.094 14 R HA 0.122 4.464 4.340 0.003 0.000 0.239 14 R C 2.654 178.951 176.300 -0.006 0.000 1.137 14 R CA 2.137 58.233 56.100 -0.007 0.000 0.943 14 R CB -1.571 28.725 30.300 -0.007 0.000 0.850 14 R HN 0.535 nan 8.270 nan 0.000 0.433 15 A N 0.999 123.815 122.820 -0.007 0.000 1.968 15 A HA -0.067 4.255 4.320 0.003 0.000 0.217 15 A C 2.560 180.140 177.584 -0.006 0.000 1.169 15 A CA 2.028 54.061 52.037 -0.006 0.000 0.638 15 A CB -0.509 18.486 19.000 -0.008 0.000 0.812 15 A HN 0.922 nan 8.150 nan 0.000 0.446 16 S N -0.220 115.477 115.700 -0.006 0.000 2.507 16 S HA 0.065 4.537 4.470 0.003 0.000 0.235 16 S C 0.887 175.485 174.600 -0.004 0.000 0.988 16 S CA 0.769 58.966 58.200 -0.005 0.000 0.944 16 S CB -0.613 62.584 63.200 -0.006 0.000 0.762 16 S HN 0.855 nan 8.310 nan 0.000 0.526 23 R N 1.523 122.020 120.500 -0.005 0.000 2.254 23 R HA 0.221 4.563 4.340 0.003 0.000 0.193 23 R C 1.870 178.168 176.300 -0.005 0.000 0.929 23 R CA 1.327 57.425 56.100 -0.003 0.000 1.038 23 R CB -1.214 29.084 30.300 -0.003 0.000 1.009 23 R HN 0.622 nan 8.270 nan 0.000 0.512 24 C N -0.322 118.971 119.300 -0.012 0.000 2.457 24 C HA 0.134 4.596 4.460 0.003 0.000 0.278 24 C C 2.964 177.946 174.990 -0.014 0.000 1.309 24 C CA 0.430 59.437 59.018 -0.019 0.000 1.735 24 C CB -0.603 27.119 27.740 -0.031 0.000 1.992 24 C HN 0.732 nan 8.230 nan 0.000 0.493 25 G N 2.047 110.841 108.800 -0.009 0.000 2.491 25 G HA2 -0.195 3.767 3.960 0.003 0.000 0.218 25 G HA3 -0.195 3.767 3.960 0.003 0.000 0.218 25 G C -0.504 174.404 174.900 0.013 0.000 1.180 25 G CA 1.137 46.236 45.100 -0.002 0.000 0.774 25 G HN 0.390 nan 8.290 nan 0.000 0.562 26 P HA 0.020 nan 4.420 nan 0.000 0.218 26 P C 1.907 179.232 177.300 0.043 0.000 1.149 26 P CA 0.568 63.685 63.100 0.028 0.000 0.817 26 P CB -0.029 31.684 31.700 0.022 0.000 0.785 27 I N -1.061 119.530 120.570 0.035 0.000 2.179 27 I HA -0.237 3.935 4.170 0.003 0.000 0.242 27 I C 2.243 178.409 176.117 0.081 0.000 1.088 27 I CA 1.543 62.873 61.300 0.050 0.000 1.357 27 I CB -0.553 37.457 38.000 0.018 0.000 1.051 27 I HN -0.125 nan 8.210 nan 0.000 0.409 28 I N 0.099 120.694 120.570 0.042 0.000 2.252 28 I HA -0.249 3.923 4.170 0.003 0.000 0.245 28 I C 2.528 178.725 176.117 0.133 0.000 1.102 28 I CA 1.426 62.759 61.300 0.055 0.000 1.385 28 I CB -0.680 37.307 38.000 -0.022 0.000 1.064 28 I HN 0.223 nan 8.210 nan 0.000 0.414 29 T N -0.015 114.594 114.554 0.091 0.000 2.746 29 T HA -0.223 4.129 4.350 0.003 0.000 0.267 29 T C 1.808 176.579 174.700 0.118 0.000 1.039 29 T CA 1.734 63.889 62.100 0.093 0.000 1.142 29 T CB -0.226 68.677 68.868 0.059 0.000 0.866 29 T HN 0.288 nan 8.240 nan 0.000 0.444 30 E N 0.253 120.524 120.200 0.119 0.000 2.077 30 E HA -0.139 4.213 4.350 0.003 0.000 0.193 30 E C 1.801 178.494 176.600 0.154 0.000 0.989 30 E CA 1.333 57.800 56.400 0.113 0.000 0.800 30 E CB -0.556 29.203 29.700 0.098 0.000 0.746 30 E HN 0.694 nan 8.360 nan 0.000 0.452 31 W N 0.454 121.765 121.300 0.019 0.000 2.358 31 W HA -0.088 4.572 4.660 0.000 0.000 0.303 31 W C 1.825 178.380 176.519 0.058 0.000 1.208 31 W CA 1.583 58.945 57.345 0.028 0.000 1.274 31 W CB -0.221 29.243 29.460 0.006 0.000 1.138 31 W HN 0.112 nan 8.180 nan 0.000 0.515 32 L N 0.335 121.757 121.223 0.331 0.000 2.046 32 L HA -0.207 4.135 4.340 0.003 0.000 0.208 32 L C 2.760 179.717 176.870 0.146 0.000 1.077 32 L CA 1.434 56.409 54.840 0.225 0.000 0.747 32 L CB -1.366 40.811 42.059 0.196 0.000 0.896 32 L HN 0.094 nan 8.230 nan 0.000 0.432 33 A N -0.345 122.530 122.820 0.092 0.000 1.865 33 A HA -0.291 4.031 4.320 0.003 0.000 0.217 33 A C 2.191 179.761 177.584 -0.024 0.000 1.191 33 A CA 1.829 53.891 52.037 0.043 0.000 0.623 33 A CB -0.661 18.361 19.000 0.038 0.000 0.826 33 A HN 0.466 nan 8.150 nan 0.000 0.444 34 Q N -0.868 118.891 119.800 -0.069 0.000 2.112 34 Q HA -0.210 4.132 4.340 0.003 0.000 0.206 34 Q C 1.848 177.720 176.000 -0.213 0.000 0.987 34 Q CA 1.579 57.299 55.803 -0.138 0.000 0.858 34 Q CB -0.158 28.476 28.738 -0.172 0.000 0.905 34 Q HN 0.640 nan 8.270 nan 0.000 0.420 35 Q N -1.234 118.384 119.800 -0.303 0.000 2.403 35 Q HA 0.062 4.404 4.340 0.003 0.000 0.203 35 Q C 0.881 176.772 176.000 -0.182 0.000 0.932 35 Q CA 0.835 56.457 55.803 -0.302 0.000 0.945 35 Q CB 1.100 29.511 28.738 -0.546 0.000 1.045 35 Q HN 0.587 nan 8.270 nan 0.000 0.511 36 G N 0.777 109.499 108.800 -0.129 0.000 2.157 36 G HA2 -0.252 3.710 3.960 0.003 0.000 0.248 36 G HA3 -0.252 3.710 3.960 0.003 0.000 0.248 36 G C -0.169 174.599 174.900 -0.219 0.000 0.979 36 G CA -0.308 44.681 45.100 -0.184 0.000 0.650 36 G HN 0.273 nan 8.290 nan 0.000 0.529 37 F N 2.105 122.018 119.950 -0.062 0.000 2.384 37 F HA 0.564 5.091 4.527 0.002 0.000 0.338 37 F C 1.251 177.048 175.800 -0.006 0.000 1.103 37 F CA -0.013 57.976 58.000 -0.018 0.000 1.157 37 F CB 1.559 40.569 39.000 0.017 0.000 1.167 37 F HN 0.209 nan 8.300 nan 0.000 0.529 38 S N 1.319 117.123 115.700 0.175 0.000 2.499 38 S HA 0.746 5.218 4.470 0.003 0.000 0.279 38 S C -0.401 174.275 174.600 0.128 0.000 1.219 38 S CA -0.603 57.665 58.200 0.113 0.000 1.062 38 S CB 1.176 64.416 63.200 0.066 0.000 0.978 38 S HN 0.703 nan 8.310 nan 0.000 0.489 39 S N 1.496 117.250 115.700 0.091 0.000 2.651 39 S HA 0.900 5.373 4.470 0.003 0.000 0.279 39 S C -0.409 174.219 174.600 0.047 0.000 1.148 39 S CA -0.797 57.445 58.200 0.071 0.000 0.837 39 S CB 1.075 64.316 63.200 0.068 0.000 1.138 39 S HN 1.371 nan 8.310 nan 0.000 0.478 40 A N 0.252 123.093 122.820 0.035 0.000 2.261 40 A HA 0.862 5.184 4.320 0.003 0.000 0.323 40 A C 0.419 178.016 177.584 0.022 0.000 1.107 40 A CA -0.274 51.778 52.037 0.025 0.000 0.883 40 A CB -0.279 18.733 19.000 0.019 0.000 1.251 40 A HN 1.615 nan 8.150 nan 0.000 0.502 41 Q N 0.440 120.250 119.800 0.017 0.000 2.300 41 Q HA 0.457 4.799 4.340 0.003 0.000 0.280 41 Q C -2.382 173.624 176.000 0.010 0.000 1.033 41 Q CA -1.203 54.608 55.803 0.014 0.000 0.903 41 Q CB -1.404 27.341 28.738 0.011 0.000 1.195 41 Q HN 0.617 nan 8.270 nan 0.000 0.386 42 P HA 0.055 nan 4.420 nan 0.000 0.264 42 P C -0.579 176.721 177.300 -0.000 0.000 1.183 42 P CA -0.051 63.050 63.100 0.002 0.000 0.763 42 P CB 0.608 32.308 31.700 0.001 0.000 0.807 43 E N 1.519 121.717 120.200 -0.004 0.000 2.152 43 E HA 0.200 4.552 4.350 0.003 0.000 0.285 43 E C -0.662 175.934 176.600 -0.008 0.000 1.043 43 E CA -0.522 55.875 56.400 -0.005 0.000 0.839 43 E CB 0.807 30.503 29.700 -0.006 0.000 1.069 43 E HN 0.170 nan 8.360 nan 0.000 0.399 44 V N 5.272 125.182 119.914 -0.006 0.000 2.364 44 V HA 0.235 4.357 4.120 0.003 0.000 0.272 44 V C 0.262 176.351 176.094 -0.008 0.000 1.036 44 V CA -0.498 61.797 62.300 -0.008 0.000 0.880 44 V CB 0.993 32.812 31.823 -0.006 0.000 0.991 44 V HN 0.431 nan 8.190 nan 0.000 0.460 45 V N 2.402 122.311 119.914 -0.010 0.000 3.040 45 V HA 1.013 5.136 4.120 0.003 0.000 0.312 45 V C 0.158 176.247 176.094 -0.010 0.000 1.115 45 V CA -0.994 61.300 62.300 -0.009 0.000 0.998 45 V CB 1.805 33.622 31.823 -0.010 0.000 1.042 45 V HN 0.937 nan 8.190 nan 0.000 0.433 46 A N 1.335 124.150 122.820 -0.009 0.000 2.386 46 A HA 0.428 4.750 4.320 0.003 0.000 0.248 46 A C 0.196 177.774 177.584 -0.010 0.000 1.082 46 A CA -0.305 51.727 52.037 -0.009 0.000 0.789 46 A CB -0.243 18.753 19.000 -0.007 0.000 1.025 46 A HN 0.974 nan 8.150 nan 0.000 0.490 47 D N 0.307 120.700 120.400 -0.010 0.000 2.449 47 D HA 0.376 5.018 4.640 0.003 0.000 0.236 47 D C 1.107 177.401 176.300 -0.010 0.000 1.149 47 D CA 2.059 56.052 54.000 -0.011 0.000 0.878 47 D CB 0.689 41.482 40.800 -0.011 0.000 1.198 47 D HN 1.096 nan 8.370 nan 0.000 0.446 48 G N 1.193 109.987 108.800 -0.011 0.000 2.545 48 G HA2 -0.304 3.658 3.960 0.003 0.000 0.240 48 G HA3 -0.304 3.658 3.960 0.003 0.000 0.240 48 G C 1.155 176.049 174.900 -0.010 0.000 1.172 48 G CA 0.278 45.372 45.100 -0.010 0.000 0.949 48 G HN 0.400 nan 8.290 nan 0.000 0.574 49 S N 2.040 117.735 115.700 -0.008 0.000 2.387 49 S HA -0.074 4.398 4.470 0.003 0.000 0.230 49 S C -0.091 174.503 174.600 -0.008 0.000 1.035 49 S CA 2.523 60.718 58.200 -0.008 0.000 1.014 49 S CB -0.892 62.304 63.200 -0.006 0.000 0.836 49 S HN 0.516 nan 8.310 nan 0.000 0.466 50 P HA 0.007 nan 4.420 nan 0.000 0.220 50 P C 1.425 178.718 177.300 -0.011 0.000 1.148 50 P CA 0.562 63.656 63.100 -0.009 0.000 0.803 50 P CB -0.055 31.640 31.700 -0.008 0.000 0.782 51 V N 0.135 120.042 119.914 -0.012 0.000 2.261 51 V HA -0.182 3.940 4.120 0.003 0.000 0.246 51 V C 2.634 178.719 176.094 -0.016 0.000 1.047 51 V CA 2.542 64.833 62.300 -0.015 0.000 1.015 51 V CB -1.917 29.896 31.823 -0.017 0.000 0.642 51 V HN 0.158 nan 8.190 nan 0.000 0.446 52 G N -0.192 108.600 108.800 -0.014 0.000 2.476 52 G HA2 -0.374 3.588 3.960 0.003 0.000 0.218 52 G HA3 -0.374 3.588 3.960 0.003 0.000 0.218 52 G C 1.508 176.400 174.900 -0.012 0.000 1.164 52 G CA 1.348 46.440 45.100 -0.014 0.000 0.768 52 G HN 0.543 nan 8.290 nan 0.000 0.560 53 E N 1.064 121.258 120.200 -0.010 0.000 2.051 53 E HA 0.022 4.374 4.350 0.003 0.000 0.192 53 E C 2.717 179.311 176.600 -0.009 0.000 0.991 53 E CA 1.580 57.975 56.400 -0.009 0.000 0.799 53 E CB -0.722 28.973 29.700 -0.007 0.000 0.748 53 E HN 0.297 nan 8.360 nan 0.000 0.449 54 A N 0.522 123.336 122.820 -0.011 0.000 1.908 54 A HA -0.157 4.166 4.320 0.003 0.000 0.218 54 A C 2.377 179.953 177.584 -0.013 0.000 1.181 54 A CA 1.598 53.629 52.037 -0.011 0.000 0.627 54 A CB -0.826 18.167 19.000 -0.013 0.000 0.818 54 A HN 0.351 nan 8.150 nan 0.000 0.445 55 L N -1.254 119.959 121.223 -0.017 0.000 2.017 55 L HA -0.201 4.141 4.340 0.003 0.000 0.208 55 L C 2.902 179.762 176.870 -0.017 0.000 1.073 55 L CA 1.676 56.504 54.840 -0.020 0.000 0.745 55 L CB -0.445 41.599 42.059 -0.024 0.000 0.894 55 L HN 0.340 nan 8.230 nan 0.000 0.432 56 R N 0.197 120.688 120.500 -0.014 0.000 2.096 56 R HA -0.168 4.174 4.340 0.003 0.000 0.235 56 R C 2.706 179.001 176.300 -0.009 0.000 1.127 56 R CA 1.727 57.820 56.100 -0.012 0.000 0.968 56 R CB -0.496 29.798 30.300 -0.010 0.000 0.861 56 R HN 0.329 nan 8.270 nan 0.000 0.440 57 K N 0.908 121.303 120.400 -0.007 0.000 2.026 57 K HA -0.036 4.286 4.320 0.003 0.000 0.208 57 K C 2.123 178.721 176.600 -0.004 0.000 1.048 57 K CA 1.613 57.897 56.287 -0.005 0.000 0.929 57 K CB -1.039 31.459 32.500 -0.004 0.000 0.713 57 K HN 0.357 nan 8.250 nan 0.000 0.439 58 A N 0.665 123.481 122.820 -0.007 0.000 1.898 58 A HA 0.055 4.377 4.320 0.003 0.000 0.216 58 A C 2.465 180.046 177.584 -0.005 0.000 1.181 58 A CA 1.516 53.550 52.037 -0.006 0.000 0.620 58 A CB -0.309 18.685 19.000 -0.011 0.000 0.819 58 A HN 0.489 nan 8.150 nan 0.000 0.442 59 I N 0.096 120.660 120.570 -0.010 0.000 2.226 59 I HA -0.234 3.939 4.170 0.003 0.000 0.245 59 I C 1.507 177.621 176.117 -0.004 0.000 1.100 59 I CA 1.438 62.732 61.300 -0.011 0.000 1.374 59 I CB -0.341 37.649 38.000 -0.017 0.000 1.057 59 I HN 0.221 nan 8.210 nan 0.000 0.413 60 D N 0.545 120.943 120.400 -0.003 0.000 2.264 60 D HA -0.148 4.494 4.640 0.003 0.000 0.208 60 D C 1.552 177.854 176.300 0.004 0.000 0.966 60 D CA 0.916 54.916 54.000 0.000 0.000 0.864 60 D CB -0.357 40.443 40.800 -0.000 0.000 0.933 60 D HN 0.297 nan 8.370 nan 0.000 0.499 61 D N 0.375 120.777 120.400 0.005 0.000 2.348 61 D HA -0.098 4.544 4.640 0.003 0.000 0.216 61 D C 0.205 176.512 176.300 0.012 0.000 0.970 61 D CA 0.558 54.563 54.000 0.009 0.000 0.889 61 D CB 0.020 40.826 40.800 0.010 0.000 0.912 61 D HN 0.032 nan 8.370 nan 0.000 0.524 62 D N -0.523 119.884 120.400 0.011 0.000 2.809 62 D HA -0.149 4.493 4.640 0.003 0.000 0.234 62 D C -0.235 176.079 176.300 0.023 0.000 1.111 62 D CA 0.385 54.394 54.000 0.014 0.000 0.726 62 D CB -1.228 39.581 40.800 0.014 0.000 1.089 62 D HN 0.166 nan 8.370 nan 0.000 0.436 63 V N -3.325 116.604 119.914 0.025 0.000 3.134 63 V HA 0.513 4.635 4.120 0.003 0.000 0.313 63 V C 1.465 177.589 176.094 0.050 0.000 1.069 63 V CA -0.241 62.084 62.300 0.042 0.000 1.048 63 V CB 1.577 33.424 31.823 0.040 0.000 1.119 63 V HN -0.106 nan 8.190 nan 0.000 0.461 64 D N 0.116 120.568 120.400 0.086 0.000 2.183 64 D HA 0.095 4.737 4.640 0.003 0.000 0.205 64 D C 0.311 176.659 176.300 0.080 0.000 0.962 64 D CA 1.437 55.499 54.000 0.103 0.000 0.849 64 D CB 1.158 42.063 40.800 0.175 0.000 0.978 64 D HN 0.380 nan 8.370 nan 0.000 0.488 65 V N 0.926 120.870 119.914 0.051 0.000 2.808 65 V HA 0.372 4.494 4.120 0.003 0.000 0.308 65 V C -1.628 174.436 176.094 -0.051 0.000 1.099 65 V CA -0.731 61.557 62.300 -0.020 0.000 0.920 65 V CB 2.406 34.181 31.823 -0.080 0.000 1.014 65 V HN -0.131 nan 8.190 nan 0.000 0.425 66 I N 6.909 127.446 120.570 -0.054 0.000 2.406 66 I HA 0.491 4.663 4.170 0.003 0.000 0.290 66 I C -0.780 175.292 176.117 -0.076 0.000 0.999 66 I CA -0.510 60.756 61.300 -0.057 0.000 1.124 66 I CB 1.749 39.723 38.000 -0.043 0.000 1.289 66 I HN 0.356 nan 8.210 nan 0.000 0.441 67 L N 6.021 127.194 121.223 -0.085 0.000 2.305 67 L HA 0.523 4.865 4.340 0.003 0.000 0.284 67 L C 0.245 177.068 176.870 -0.079 0.000 1.013 67 L CA -0.531 54.249 54.840 -0.100 0.000 0.819 67 L CB 1.820 43.798 42.059 -0.134 0.000 1.227 67 L HN 0.610 nan 8.230 nan 0.000 0.417 68 T N -0.539 113.970 114.554 -0.075 0.000 2.925 68 T HA 0.604 4.956 4.350 0.003 0.000 0.285 68 T C -0.290 174.370 174.700 -0.068 0.000 1.021 68 T CA -0.693 61.370 62.100 -0.061 0.000 1.042 68 T CB 2.047 70.885 68.868 -0.050 0.000 1.037 68 T HN 0.455 nan 8.240 nan 0.000 0.481 69 S N 0.820 116.486 115.700 -0.056 0.000 2.538 69 S HA 0.769 5.241 4.470 0.003 0.000 0.288 69 S C -0.013 174.562 174.600 -0.042 0.000 1.108 69 S CA 0.493 58.660 58.200 -0.055 0.000 0.971 69 S CB 0.486 63.651 63.200 -0.058 0.000 1.041 69 S HN 2.196 nan 8.310 nan 0.000 0.483 70 G N 2.006 110.782 108.800 -0.040 0.000 2.663 70 G HA2 0.412 4.374 3.960 0.003 0.000 0.686 70 G HA3 0.412 4.374 3.960 0.003 0.000 0.686 70 G C 0.671 175.554 174.900 -0.029 0.000 1.246 70 G CA 0.214 45.295 45.100 -0.031 0.000 0.795 70 G HN 2.235 nan 8.290 nan 0.000 0.627 71 G N -1.023 107.762 108.800 -0.024 0.000 2.160 71 G HA2 0.111 4.073 3.960 0.003 0.000 0.244 71 G HA3 0.111 4.073 3.960 0.003 0.000 0.244 71 G C 1.128 176.015 174.900 -0.021 0.000 1.022 71 G CA 1.681 46.768 45.100 -0.021 0.000 0.741 71 G HN 2.612 nan 8.290 nan 0.000 0.508 72 T N -2.922 111.618 114.554 -0.023 0.000 3.044 72 T HA 0.551 4.903 4.350 0.003 0.000 0.260 72 T C 1.611 176.299 174.700 -0.020 0.000 1.019 72 T CA 1.095 63.181 62.100 -0.023 0.000 0.921 72 T CB 0.930 69.781 68.868 -0.028 0.000 1.053 72 T HN 1.210 nan 8.240 nan 0.000 0.533 73 G N 2.237 111.026 108.800 -0.018 0.000 2.546 73 G HA2 0.495 4.457 3.960 0.003 0.000 0.239 73 G HA3 0.495 4.457 3.960 0.003 0.000 0.239 73 G C 0.732 175.624 174.900 -0.013 0.000 1.476 73 G CA -0.231 44.860 45.100 -0.015 0.000 1.064 73 G HN 0.661 nan 8.290 nan 0.000 0.561 74 I N -2.175 118.388 120.570 -0.011 0.000 3.974 74 I HA 0.603 4.775 4.170 0.003 0.000 0.334 74 I C 0.960 177.072 176.117 -0.009 0.000 1.437 74 I CA -0.401 60.893 61.300 -0.009 0.000 1.113 74 I CB 0.179 38.174 38.000 -0.008 0.000 1.063 74 I HN 0.284 nan 8.210 nan 0.000 0.400 75 A N 2.753 125.568 122.820 -0.009 0.000 2.366 75 A HA 0.454 4.776 4.320 0.003 0.000 0.249 75 A C -1.046 176.533 177.584 -0.008 0.000 1.084 75 A CA -1.005 51.027 52.037 -0.009 0.000 0.794 75 A CB -0.285 18.709 19.000 -0.009 0.000 1.034 75 A HN 0.195 nan 8.150 nan 0.000 0.491 76 P HA -0.175 nan 4.420 nan 0.000 0.216 76 P C 1.173 178.469 177.300 -0.007 0.000 1.153 76 P CA 2.344 65.440 63.100 -0.007 0.000 0.858 76 P CB -0.343 31.354 31.700 -0.006 0.000 0.789 77 T N -4.598 109.951 114.554 -0.008 0.000 3.144 77 T HA 0.070 4.422 4.350 0.003 0.000 0.249 77 T C 0.344 175.038 174.700 -0.010 0.000 1.089 77 T CA -0.213 61.882 62.100 -0.009 0.000 0.989 77 T CB -0.753 68.111 68.868 -0.008 0.000 0.992 77 T HN -0.106 nan 8.240 nan 0.000 0.540 78 D N 2.919 123.312 120.400 -0.011 0.000 2.508 78 D HA 0.218 4.860 4.640 0.003 0.000 0.224 78 D C 0.722 177.014 176.300 -0.013 0.000 1.171 78 D CA 0.008 54.000 54.000 -0.013 0.000 1.006 78 D CB 0.585 41.377 40.800 -0.013 0.000 1.073 78 D HN 0.554 nan 8.370 nan 0.000 0.513 79 S N -1.138 114.554 115.700 -0.013 0.000 2.650 79 S HA 0.016 4.488 4.470 0.003 0.000 0.240 79 S C 1.600 176.191 174.600 -0.015 0.000 1.007 79 S CA -0.491 57.702 58.200 -0.013 0.000 0.984 79 S CB 0.478 63.671 63.200 -0.011 0.000 0.910 79 S HN 0.144 nan 8.310 nan 0.000 0.509 80 T N 4.093 118.637 114.554 -0.018 0.000 2.665 80 T HA -0.055 4.297 4.350 0.003 0.000 0.268 80 T C -0.870 173.817 174.700 -0.022 0.000 1.035 80 T CA 1.946 64.033 62.100 -0.021 0.000 1.151 80 T CB -1.436 67.417 68.868 -0.025 0.000 0.862 80 T HN 0.405 nan 8.240 nan 0.000 0.438 81 P HA -0.011 nan 4.420 nan 0.000 0.217 81 P C 1.121 178.411 177.300 -0.017 0.000 1.151 81 P CA 0.977 64.065 63.100 -0.020 0.000 0.828 81 P CB -0.097 31.593 31.700 -0.018 0.000 0.788 82 D N -0.548 119.843 120.400 -0.014 0.000 2.144 82 D HA -0.157 4.485 4.640 0.003 0.000 0.200 82 D C 1.917 178.210 176.300 -0.013 0.000 0.978 82 D CA 0.968 54.961 54.000 -0.011 0.000 0.833 82 D CB -0.266 40.528 40.800 -0.009 0.000 0.961 82 D HN 0.244 nan 8.370 nan 0.000 0.470 83 Q N 0.443 120.234 119.800 -0.015 0.000 2.119 83 Q HA -0.062 4.280 4.340 0.003 0.000 0.201 83 Q C 2.258 178.246 176.000 -0.020 0.000 0.972 83 Q CA 0.973 56.767 55.803 -0.016 0.000 0.847 83 Q CB -0.499 28.230 28.738 -0.016 0.000 0.903 83 Q HN 0.300 nan 8.270 nan 0.000 0.433 84 T N 0.994 115.535 114.554 -0.023 0.000 2.777 84 T HA -0.067 4.286 4.350 0.003 0.000 0.266 84 T C 2.161 176.844 174.700 -0.028 0.000 1.040 84 T CA 1.085 63.167 62.100 -0.029 0.000 1.141 84 T CB -0.271 68.577 68.868 -0.033 0.000 0.868 84 T HN 0.012 nan 8.240 nan 0.000 0.444 85 V N 1.984 121.885 119.914 -0.021 0.000 2.324 85 V HA -0.221 3.901 4.120 0.003 0.000 0.250 85 V C 2.877 178.963 176.094 -0.014 0.000 1.060 85 V CA 1.779 64.070 62.300 -0.015 0.000 1.042 85 V CB -1.165 30.653 31.823 -0.007 0.000 0.650 85 V HN 0.557 nan 8.190 nan 0.000 0.450 86 A N -0.103 122.709 122.820 -0.013 0.000 2.125 86 A HA -0.065 4.257 4.320 0.003 0.000 0.219 86 A C 2.145 179.721 177.584 -0.014 0.000 1.156 86 A CA 1.890 53.921 52.037 -0.011 0.000 0.671 86 A CB -0.375 18.619 19.000 -0.009 0.000 0.794 86 A HN 0.765 nan 8.150 nan 0.000 0.459 87 V N -2.662 117.238 119.914 -0.023 0.000 3.645 87 V HA 0.284 4.406 4.120 0.003 0.000 0.275 87 V C 0.765 176.834 176.094 -0.042 0.000 1.356 87 V CA 0.309 62.592 62.300 -0.028 0.000 1.051 87 V CB -0.752 31.054 31.823 -0.029 0.000 0.828 87 V HN 0.406 nan 8.190 nan 0.000 0.441 88 V N -1.695 118.188 119.914 -0.052 0.000 2.863 88 V HA 0.535 4.657 4.120 0.003 0.000 0.307 88 V C 1.002 177.053 176.094 -0.072 0.000 1.061 88 V CA 0.027 62.272 62.300 -0.092 0.000 1.024 88 V CB 1.343 33.093 31.823 -0.122 0.000 1.049 88 V HN 0.196 nan 8.190 nan 0.000 0.471 89 D N 1.078 121.405 120.400 -0.121 0.000 2.194 89 D HA 0.130 4.772 4.640 0.003 0.000 0.204 89 D C 0.133 176.505 176.300 0.119 0.000 0.964 89 D CA 2.087 56.083 54.000 -0.007 0.000 0.846 89 D CB 0.076 40.891 40.800 0.025 0.000 0.962 89 D HN 0.865 nan 8.370 nan 0.000 0.490 90 Y N -2.262 118.040 120.300 0.004 0.000 2.713 90 Y HA 0.535 5.088 4.550 0.005 0.000 0.335 90 Y C -1.509 174.393 175.900 0.003 0.000 1.222 90 Y CA -1.392 56.710 58.100 0.004 0.000 1.061 90 Y CB 0.608 39.071 38.460 0.005 0.000 1.314 90 Y HN -0.349 nan 8.280 nan 0.000 0.453 91 L N 2.154 123.510 121.223 0.222 0.000 2.322 91 L HA 0.659 5.001 4.340 0.003 0.000 0.269 91 L C -0.692 176.277 176.870 0.165 0.000 1.012 91 L CA -1.036 53.873 54.840 0.115 0.000 0.815 91 L CB 2.153 44.252 42.059 0.067 0.000 1.295 91 L HN 0.644 nan 8.230 nan 0.000 0.438 92 I N 2.408 123.035 120.570 0.095 0.000 2.668 92 I HA 0.210 4.382 4.170 0.003 0.000 0.276 92 I C -1.636 174.509 176.117 0.047 0.000 1.139 92 I CA -1.190 60.163 61.300 0.089 0.000 1.133 92 I CB 1.242 39.293 38.000 0.085 0.000 1.327 92 I HN 0.443 nan 8.210 nan 0.000 0.520 93 P HA -0.085 nan 4.420 nan 0.000 0.221 93 P C 1.550 178.859 177.300 0.016 0.000 1.150 93 P CA 1.075 64.190 63.100 0.024 0.000 0.800 93 P CB 0.384 32.097 31.700 0.022 0.000 0.787 94 G N 0.446 109.258 108.800 0.020 0.000 2.422 94 G HA2 -0.206 3.756 3.960 0.003 0.000 0.218 94 G HA3 -0.206 3.756 3.960 0.003 0.000 0.218 94 G C 1.467 176.374 174.900 0.011 0.000 1.140 94 G CA 0.346 45.455 45.100 0.014 0.000 0.775 94 G HN 0.224 nan 8.290 nan 0.000 0.545 95 L N 1.179 122.411 121.223 0.015 0.000 2.072 95 L HA 0.318 4.660 4.340 0.003 0.000 0.205 95 L C 3.008 179.875 176.870 -0.004 0.000 1.079 95 L CA 1.855 56.700 54.840 0.009 0.000 0.752 95 L CB -0.712 41.357 42.059 0.016 0.000 0.906 95 L HN 0.201 nan 8.230 nan 0.000 0.436 96 A N -0.739 122.078 122.820 -0.004 0.000 1.902 96 A HA -0.245 4.077 4.320 0.003 0.000 0.217 96 A C 2.252 179.829 177.584 -0.012 0.000 1.181 96 A CA 1.776 53.806 52.037 -0.013 0.000 0.623 96 A CB -0.660 18.335 19.000 -0.009 0.000 0.818 96 A HN 0.510 nan 8.150 nan 0.000 0.443 97 E N 0.171 120.367 120.200 -0.006 0.000 2.072 97 E HA -0.039 4.313 4.350 0.003 0.000 0.191 97 E C 2.060 178.655 176.600 -0.008 0.000 0.985 97 E CA 1.494 57.890 56.400 -0.006 0.000 0.801 97 E CB -0.494 29.205 29.700 -0.002 0.000 0.750 97 E HN 0.464 nan 8.360 nan 0.000 0.452 98 A N 0.587 123.403 122.820 -0.007 0.000 1.908 98 A HA -0.196 4.126 4.320 0.003 0.000 0.218 98 A C 2.349 179.923 177.584 -0.016 0.000 1.181 98 A CA 1.736 53.768 52.037 -0.008 0.000 0.627 98 A CB -0.834 18.165 19.000 -0.003 0.000 0.818 98 A HN 0.360 nan 8.150 nan 0.000 0.445 99 I N -0.930 119.626 120.570 -0.024 0.000 2.163 99 I HA -0.310 3.862 4.170 0.003 0.000 0.243 99 I C 2.796 178.894 176.117 -0.032 0.000 1.085 99 I CA 1.605 62.883 61.300 -0.037 0.000 1.347 99 I CB -0.395 37.575 38.000 -0.049 0.000 1.044 99 I HN 0.301 nan 8.210 nan 0.000 0.408 100 R N 0.485 120.970 120.500 -0.025 0.000 2.096 100 R HA -0.230 4.112 4.340 0.003 0.000 0.240 100 R C 2.715 179.004 176.300 -0.018 0.000 1.139 100 R CA 2.147 58.235 56.100 -0.021 0.000 0.952 100 R CB -0.670 29.620 30.300 -0.017 0.000 0.854 100 R HN 0.400 nan 8.270 nan 0.000 0.436 101 R N 0.943 121.434 120.500 -0.014 0.000 2.189 101 R HA -0.075 4.267 4.340 0.003 0.000 0.223 101 R C 2.057 178.350 176.300 -0.012 0.000 1.092 101 R CA 1.719 57.812 56.100 -0.011 0.000 0.989 101 R CB -1.329 28.966 30.300 -0.008 0.000 0.876 101 R HN 0.545 nan 8.270 nan 0.000 0.457 102 S N -0.861 114.829 115.700 -0.016 0.000 2.442 102 S HA 0.028 4.500 4.470 0.003 0.000 0.236 102 S C 2.142 176.731 174.600 -0.017 0.000 1.007 102 S CA 0.961 59.151 58.200 -0.017 0.000 0.965 102 S CB -0.287 62.898 63.200 -0.024 0.000 0.773 102 S HN 0.638 nan 8.310 nan 0.000 0.504 103 G N 0.537 109.326 108.800 -0.019 0.000 3.042 103 G HA2 0.428 4.390 3.960 0.003 0.000 0.212 103 G HA3 0.428 4.390 3.960 0.003 0.000 0.212 103 G C 0.202 175.094 174.900 -0.012 0.000 1.166 103 G CA -0.351 44.738 45.100 -0.017 0.000 0.767 103 G HN 0.459 nan 8.290 nan 0.000 0.546 104 L N 0.661 121.878 121.223 -0.010 0.000 2.331 104 L HA 0.369 4.712 4.340 0.003 0.000 0.275 104 L C -1.108 175.759 176.870 -0.005 0.000 1.022 104 L CA -1.812 53.024 54.840 -0.008 0.000 0.812 104 L CB 2.248 44.303 42.059 -0.007 0.000 1.257 104 L HN -0.103 nan 8.230 nan 0.000 0.435 105 P HA 0.042 nan 4.420 nan 0.000 0.249 105 P C 0.945 178.242 177.300 -0.005 0.000 1.229 105 P CA 0.298 63.395 63.100 -0.004 0.000 0.788 105 P CB 0.292 31.990 31.700 -0.003 0.000 1.072 106 K N 0.528 120.925 120.400 -0.005 0.000 2.148 106 K HA 0.061 4.383 4.320 0.003 0.000 0.204 106 K C 1.240 177.836 176.600 -0.006 0.000 1.050 106 K CA 1.212 57.496 56.287 -0.005 0.000 0.942 106 K CB -0.773 31.724 32.500 -0.004 0.000 0.724 106 K HN 0.147 nan 8.250 nan 0.000 0.446 107 V N 1.845 121.755 119.914 -0.008 0.000 2.276 107 V HA 0.187 4.309 4.120 0.003 0.000 0.268 107 V C -2.174 173.914 176.094 -0.009 0.000 1.032 107 V CA -1.216 61.078 62.300 -0.009 0.000 0.810 107 V CB 1.370 33.186 31.823 -0.012 0.000 1.060 107 V HN 0.131 nan 8.190 nan 0.000 0.446 108 P HA -0.175 nan 4.420 nan 0.000 0.217 108 P C 1.773 179.068 177.300 -0.008 0.000 1.151 108 P CA 1.748 64.843 63.100 -0.007 0.000 0.849 108 P CB 0.022 31.718 31.700 -0.006 0.000 0.787 109 T N -4.529 110.020 114.554 -0.009 0.000 3.155 109 T HA -0.028 4.324 4.350 0.003 0.000 0.264 109 T C 1.715 176.407 174.700 -0.012 0.000 1.160 109 T CA 0.888 62.982 62.100 -0.010 0.000 1.075 109 T CB -1.155 67.706 68.868 -0.010 0.000 0.921 109 T HN -0.011 nan 8.240 nan 0.000 0.533 110 S N 1.678 117.370 115.700 -0.013 0.000 2.402 110 S HA -0.115 4.357 4.470 0.003 0.000 0.233 110 S C 2.256 176.847 174.600 -0.015 0.000 1.030 110 S CA 1.351 59.541 58.200 -0.016 0.000 1.003 110 S CB -0.697 62.493 63.200 -0.016 0.000 0.813 110 S HN 0.769 nan 8.310 nan 0.000 0.477 111 V N -0.151 119.756 119.914 -0.012 0.000 3.078 111 V HA 0.058 4.180 4.120 0.003 0.000 0.265 111 V C 1.534 177.622 176.094 -0.011 0.000 1.122 111 V CA 1.265 63.559 62.300 -0.010 0.000 1.141 111 V CB -0.974 30.844 31.823 -0.008 0.000 0.735 111 V HN 0.452 nan 8.190 nan 0.000 0.498 112 L N 0.788 122.005 121.223 -0.011 0.000 2.492 112 L HA 0.167 4.509 4.340 0.003 0.000 0.223 112 L C 1.617 178.480 176.870 -0.013 0.000 1.132 112 L CA 0.638 55.471 54.840 -0.011 0.000 0.850 112 L CB -0.218 41.835 42.059 -0.011 0.000 0.966 112 L HN 0.381 nan 8.230 nan 0.000 0.454 113 S N 0.552 116.242 115.700 -0.016 0.000 2.516 113 S HA 0.085 4.557 4.470 0.003 0.000 0.282 113 S C 1.067 175.657 174.600 -0.017 0.000 1.286 113 S CA -0.248 57.941 58.200 -0.018 0.000 1.066 113 S CB 0.478 63.664 63.200 -0.023 0.000 0.884 113 S HN 0.277 nan 8.310 nan 0.000 0.491 114 R N 3.262 123.752 120.500 -0.017 0.000 2.393 114 R HA 0.201 4.543 4.340 0.003 0.000 0.244 114 R C 1.246 177.536 176.300 -0.017 0.000 0.920 114 R CA 0.071 56.162 56.100 -0.015 0.000 1.076 114 R CB 0.120 30.412 30.300 -0.013 0.000 1.119 114 R HN 0.704 nan 8.270 nan 0.000 0.524 115 G N 1.170 109.957 108.800 -0.023 0.000 2.391 115 G HA2 0.205 4.167 3.960 0.003 0.000 0.234 115 G HA3 0.205 4.167 3.960 0.003 0.000 0.234 115 G C 0.219 175.104 174.900 -0.024 0.000 1.284 115 G CA -0.168 44.916 45.100 -0.027 0.000 0.873 115 G HN 0.087 nan 8.290 nan 0.000 0.549 116 V N -0.500 119.399 119.914 -0.025 0.000 3.103 116 V HA 0.817 4.940 4.120 0.003 0.000 0.318 116 V C -0.101 175.976 176.094 -0.028 0.000 1.114 116 V CA -1.292 60.996 62.300 -0.021 0.000 1.020 116 V CB 1.524 33.338 31.823 -0.016 0.000 1.085 116 V HN 0.796 nan 8.190 nan 0.000 0.446 117 C N 1.219 120.507 119.300 -0.021 0.000 2.507 117 C HA 1.046 5.508 4.460 0.003 0.000 0.319 117 C C 0.674 175.647 174.990 -0.028 0.000 1.208 117 C CA 0.457 59.459 59.018 -0.026 0.000 1.619 117 C CB 0.610 28.341 27.740 -0.014 0.000 2.230 117 C HN 1.529 nan 8.230 nan 0.000 0.492 118 G N 0.951 109.715 108.800 -0.061 0.000 2.606 118 G HA2 0.669 4.632 3.960 0.003 0.000 0.300 118 G HA3 0.669 4.632 3.960 0.003 0.000 0.300 118 G C -2.023 172.751 174.900 -0.211 0.000 1.360 118 G CA -0.314 44.713 45.100 -0.121 0.000 0.783 118 G HN 0.635 nan 8.290 nan 0.000 0.484 119 V N 0.080 119.727 119.914 -0.444 0.000 2.588 119 V HA 0.750 4.872 4.120 0.003 0.000 0.304 119 V C 0.063 175.906 176.094 -0.418 0.000 1.042 119 V CA -0.480 61.534 62.300 -0.477 0.000 0.877 119 V CB 1.494 32.869 31.823 -0.748 0.000 0.996 119 V HN 1.422 nan 8.190 nan 0.000 0.425 120 A N 3.513 126.203 122.820 -0.217 0.000 2.328 120 A HA 0.790 5.112 4.320 0.003 0.000 0.318 120 A C 0.896 178.429 177.584 -0.084 0.000 1.347 120 A CA 0.314 52.271 52.037 -0.133 0.000 0.842 120 A CB 0.348 19.297 19.000 -0.084 0.000 1.148 120 A HN 1.926 nan 8.150 nan 0.000 0.499 121 G N 1.306 110.071 108.800 -0.060 0.000 2.620 121 G HA2 -0.115 3.847 3.960 0.003 0.000 0.315 121 G HA3 -0.115 3.847 3.960 0.003 0.000 0.315 121 G C 0.958 175.858 174.900 0.000 0.000 1.179 121 G CA 1.238 46.332 45.100 -0.009 0.000 0.971 121 G HN 1.982 nan 8.290 nan 0.000 0.544 122 Q N -0.377 119.427 119.800 0.005 0.000 2.189 122 Q HA 0.616 4.958 4.340 0.003 0.000 0.221 122 Q C 0.729 176.735 176.000 0.010 0.000 0.848 122 Q CA 1.341 57.155 55.803 0.019 0.000 1.007 122 Q CB 0.226 28.980 28.738 0.027 0.000 1.116 122 Q HN 1.094 nan 8.270 nan 0.000 0.481 123 T N 1.000 115.544 114.554 -0.017 0.000 2.812 123 T HA 0.579 4.931 4.350 0.003 0.000 0.282 123 T C -0.798 173.877 174.700 -0.042 0.000 0.990 123 T CA -0.495 61.595 62.100 -0.016 0.000 0.960 123 T CB 1.095 69.951 68.868 -0.020 0.000 0.948 123 T HN 0.479 nan 8.240 nan 0.000 0.438 124 L N 5.175 126.386 121.223 -0.020 0.000 2.292 124 L HA 0.635 4.977 4.340 0.003 0.000 0.284 124 L C -1.029 175.814 176.870 -0.046 0.000 1.065 124 L CA -0.177 54.643 54.840 -0.033 0.000 0.806 124 L CB 0.199 42.263 42.059 0.007 0.000 1.175 124 L HN 0.601 nan 8.230 nan 0.000 0.431 125 I N 5.762 126.293 120.570 -0.064 0.000 2.436 125 I HA 0.452 4.624 4.170 0.003 0.000 0.289 125 I C -1.019 175.062 176.117 -0.060 0.000 1.010 125 I CA -0.842 60.421 61.300 -0.063 0.000 1.098 125 I CB 1.920 39.880 38.000 -0.067 0.000 1.266 125 I HN 0.248 nan 8.210 nan 0.000 0.434 126 V N 5.368 125.242 119.914 -0.066 0.000 2.483 126 V HA 0.281 4.403 4.120 0.003 0.000 0.297 126 V C -0.244 175.804 176.094 -0.076 0.000 1.027 126 V CA -0.759 61.499 62.300 -0.070 0.000 0.855 126 V CB 1.771 33.542 31.823 -0.086 0.000 0.995 126 V HN 0.700 nan 8.190 nan 0.000 0.424 127 N N 5.106 123.767 118.700 -0.064 0.000 2.408 127 N HA 0.557 5.299 4.740 0.003 0.000 0.257 127 N C -0.831 174.635 175.510 -0.073 0.000 1.064 127 N CA -0.453 52.560 53.050 -0.062 0.000 0.952 127 N CB 1.101 39.559 38.487 -0.047 0.000 1.093 127 N HN 0.513 nan 8.380 nan 0.000 0.490 128 L N 3.213 124.386 121.223 -0.084 0.000 2.358 128 L HA 0.574 4.916 4.340 0.003 0.000 0.268 128 L C -2.035 174.792 176.870 -0.071 0.000 1.032 128 L CA -2.193 52.591 54.840 -0.093 0.000 0.805 128 L CB 0.822 42.805 42.059 -0.126 0.000 1.253 128 L HN 0.261 nan 8.230 nan 0.000 0.452 129 P HA 0.021 nan 4.420 nan 0.000 0.271 129 P C 0.320 177.590 177.300 -0.050 0.000 1.238 129 P CA -0.109 62.960 63.100 -0.052 0.000 0.794 129 P CB 0.472 32.143 31.700 -0.049 0.000 0.959 130 G N -0.962 107.814 108.800 -0.039 0.000 3.284 130 G HA2 0.158 4.120 3.960 0.003 0.000 0.236 130 G HA3 0.158 4.120 3.960 0.003 0.000 0.236 130 G C 0.057 174.938 174.900 -0.031 0.000 1.158 130 G CA 0.067 45.146 45.100 -0.034 0.000 0.774 130 G HN 0.575 nan 8.290 nan 0.000 0.545 131 S N -0.693 114.987 115.700 -0.033 0.000 2.537 131 S HA 0.580 5.052 4.470 0.003 0.000 0.301 131 S C -1.878 172.702 174.600 -0.033 0.000 1.092 131 S CA -1.351 56.832 58.200 -0.028 0.000 1.048 131 S CB 2.950 66.136 63.200 -0.023 0.000 1.053 131 S HN -0.149 nan 8.310 nan 0.000 0.501 132 P HA -0.015 nan 4.420 nan 0.000 0.216 132 P C 1.715 178.997 177.300 -0.030 0.000 1.153 132 P CA 1.730 64.814 63.100 -0.027 0.000 0.858 132 P CB -0.336 31.355 31.700 -0.015 0.000 0.789 133 G N -0.491 108.294 108.800 -0.025 0.000 2.418 133 G HA2 -0.213 3.749 3.960 0.003 0.000 0.217 133 G HA3 -0.213 3.749 3.960 0.003 0.000 0.217 133 G C 1.784 176.662 174.900 -0.036 0.000 1.158 133 G CA 0.956 46.041 45.100 -0.025 0.000 0.771 133 G HN 0.367 nan 8.290 nan 0.000 0.545 134 G N 0.153 108.928 108.800 -0.041 0.000 2.408 134 G HA2 -0.073 3.889 3.960 0.003 0.000 0.217 134 G HA3 -0.073 3.889 3.960 0.003 0.000 0.217 134 G C 1.751 176.606 174.900 -0.075 0.000 1.150 134 G CA 1.060 46.130 45.100 -0.051 0.000 0.776 134 G HN 0.316 nan 8.290 nan 0.000 0.542 135 V N 0.693 120.558 119.914 -0.082 0.000 2.307 135 V HA -0.157 3.965 4.120 0.003 0.000 0.245 135 V C 2.944 178.946 176.094 -0.153 0.000 1.045 135 V CA 1.934 64.162 62.300 -0.121 0.000 1.024 135 V CB -0.434 31.326 31.823 -0.105 0.000 0.651 135 V HN 0.317 nan 8.190 nan 0.000 0.449 136 R N -0.125 120.312 120.500 -0.104 0.000 2.081 136 R HA -0.153 4.189 4.340 0.003 0.000 0.235 136 R C 2.066 178.311 176.300 -0.092 0.000 1.131 136 R CA 1.667 57.711 56.100 -0.094 0.000 0.960 136 R CB -0.488 29.792 30.300 -0.034 0.000 0.856 136 R HN 0.521 nan 8.270 nan 0.000 0.436 137 D N -0.118 120.238 120.400 -0.072 0.000 2.104 137 D HA -0.115 4.527 4.640 0.003 0.000 0.194 137 D C 1.928 178.178 176.300 -0.084 0.000 0.994 137 D CA 1.647 55.613 54.000 -0.058 0.000 0.830 137 D CB -0.541 40.232 40.800 -0.044 0.000 0.959 137 D HN 0.382 nan 8.370 nan 0.000 0.452 138 G N 0.640 109.367 108.800 -0.121 0.000 2.402 138 G HA2 -0.167 3.795 3.960 0.003 0.000 0.216 138 G HA3 -0.167 3.795 3.960 0.003 0.000 0.216 138 G C 1.820 176.581 174.900 -0.231 0.000 1.162 138 G CA 0.190 45.200 45.100 -0.150 0.000 0.777 138 G HN 0.242 nan 8.290 nan 0.000 0.539 139 L N 0.869 121.874 121.223 -0.363 0.000 2.083 139 L HA -0.001 4.341 4.340 0.003 0.000 0.209 139 L C 3.144 179.859 176.870 -0.259 0.000 1.083 139 L CA 0.910 55.358 54.840 -0.653 0.000 0.752 139 L CB -0.609 40.823 42.059 -1.045 0.000 0.899 139 L HN 0.323 nan 8.230 nan 0.000 0.433 140 G N -0.373 108.378 108.800 -0.083 0.000 2.440 140 G HA2 -0.199 3.763 3.960 0.003 0.000 0.218 140 G HA3 -0.199 3.763 3.960 0.003 0.000 0.218 140 G C 1.594 176.528 174.900 0.057 0.000 1.154 140 G CA 0.916 46.049 45.100 0.055 0.000 0.767 140 G HN 0.192 nan 8.290 nan 0.000 0.552 141 V N 0.995 120.908 119.914 -0.001 0.000 2.295 141 V HA -0.124 3.998 4.120 0.003 0.000 0.246 141 V C 2.914 179.034 176.094 0.044 0.000 1.049 141 V CA 1.462 63.769 62.300 0.012 0.000 1.024 141 V CB -0.466 31.346 31.823 -0.018 0.000 0.648 141 V HN 0.346 nan 8.190 nan 0.000 0.447 142 L N 0.090 121.320 121.223 0.013 0.000 2.079 142 L HA -0.188 4.154 4.340 0.003 0.000 0.210 142 L C 2.766 179.801 176.870 0.276 0.000 1.081 142 L CA 1.436 56.326 54.840 0.083 0.000 0.752 142 L CB -0.912 41.112 42.059 -0.058 0.000 0.896 142 L HN 0.393 nan 8.230 nan 0.000 0.433 143 A N 0.578 123.628 122.820 0.384 0.000 1.917 143 A HA -0.210 4.112 4.320 0.003 0.000 0.219 143 A C 2.322 180.047 177.584 0.235 0.000 1.182 143 A CA 2.035 54.324 52.037 0.419 0.000 0.633 143 A CB -1.193 18.040 19.000 0.389 0.000 0.819 143 A HN 0.470 nan 8.150 nan 0.000 0.448 144 G N -1.482 107.418 108.800 0.167 0.000 2.650 144 G HA2 0.149 4.111 3.960 0.003 0.000 0.214 144 G HA3 0.149 4.111 3.960 0.003 0.000 0.214 144 G C 1.116 176.082 174.900 0.109 0.000 1.136 144 G CA 1.576 46.743 45.100 0.112 0.000 0.789 144 G HN 1.184 nan 8.290 nan 0.000 0.536 145 V N -3.500 116.501 119.914 0.145 0.000 3.359 145 V HA 0.335 4.457 4.120 0.003 0.000 0.270 145 V C 2.042 178.255 176.094 0.198 0.000 1.583 145 V CA 0.204 62.590 62.300 0.144 0.000 1.019 145 V CB -0.082 31.795 31.823 0.090 0.000 0.831 145 V HN 0.075 nan 8.190 nan 0.000 0.426 146 L N 1.956 123.310 121.223 0.219 0.000 2.012 146 L HA -0.050 4.292 4.340 0.003 0.000 0.210 146 L C 2.119 179.125 176.870 0.227 0.000 1.073 146 L CA 2.558 57.537 54.840 0.232 0.000 0.748 146 L CB -0.842 41.410 42.059 0.322 0.000 0.891 146 L HN 0.317 nan 8.230 nan 0.000 0.431 147 D N -1.322 119.207 120.400 0.215 0.000 2.097 147 D HA -0.199 4.443 4.640 0.003 0.000 0.195 147 D C 2.082 178.408 176.300 0.043 0.000 0.989 147 D CA 1.660 55.726 54.000 0.110 0.000 0.827 147 D CB -0.211 40.612 40.800 0.037 0.000 0.966 147 D HN 0.502 nan 8.370 nan 0.000 0.456 148 H N 0.330 119.443 119.070 0.071 0.000 2.387 148 H HA 0.034 4.592 4.556 0.003 0.000 0.299 148 H C 1.994 177.360 175.328 0.063 0.000 1.090 148 H CA 1.490 57.572 56.048 0.057 0.000 1.332 148 H CB -0.177 29.615 29.762 0.049 0.000 1.386 148 H HN 0.119 nan 8.280 nan 0.000 0.516 149 A N 0.604 123.536 122.820 0.187 0.000 1.902 149 A HA -0.129 4.194 4.320 0.003 0.000 0.217 149 A C 2.302 179.954 177.584 0.112 0.000 1.181 149 A CA 1.401 53.520 52.037 0.136 0.000 0.623 149 A CB -0.743 18.332 19.000 0.125 0.000 0.818 149 A HN 0.343 nan 8.150 nan 0.000 0.443 150 L N -0.648 120.642 121.223 0.112 0.000 2.093 150 L HA -0.161 4.181 4.340 0.003 0.000 0.208 150 L C 2.071 178.977 176.870 0.060 0.000 1.085 150 L CA 1.250 56.147 54.840 0.095 0.000 0.755 150 L CB -0.719 41.415 42.059 0.125 0.000 0.904 150 L HN 0.274 nan 8.230 nan 0.000 0.435 151 D N -0.149 120.271 120.400 0.034 0.000 2.104 151 D HA -0.245 4.397 4.640 0.003 0.000 0.194 151 D C 2.148 178.469 176.300 0.035 0.000 0.994 151 D CA 1.190 55.194 54.000 0.008 0.000 0.830 151 D CB -0.109 40.663 40.800 -0.046 0.000 0.959 151 D HN 0.317 nan 8.370 nan 0.000 0.452 152 Q N -0.354 119.482 119.800 0.060 0.000 2.084 152 Q HA -0.134 4.208 4.340 0.003 0.000 0.202 152 Q C 2.132 178.173 176.000 0.068 0.000 0.978 152 Q CA 0.681 56.524 55.803 0.067 0.000 0.844 152 Q CB -0.140 28.649 28.738 0.085 0.000 0.898 152 Q HN 0.117 nan 8.270 nan 0.000 0.426 153 L N 0.239 121.510 121.223 0.080 0.000 2.079 153 L HA -0.145 4.197 4.340 0.003 0.000 0.210 153 L C 1.990 178.902 176.870 0.069 0.000 1.081 153 L CA 2.120 57.013 54.840 0.089 0.000 0.752 153 L CB -0.632 41.479 42.059 0.087 0.000 0.896 153 L HN 0.270 nan 8.230 nan 0.000 0.433 154 A N -1.635 121.216 122.820 0.052 0.000 2.251 154 A HA 0.421 4.743 4.320 0.003 0.000 0.209 154 A C 1.513 179.115 177.584 0.031 0.000 1.187 154 A CA 0.577 52.637 52.037 0.038 0.000 0.823 154 A CB -0.681 18.335 19.000 0.027 0.000 0.846 154 A HN 0.673 nan 8.150 nan 0.000 0.486 155 G N -2.099 106.721 108.800 0.033 0.000 2.204 155 G HA2 0.304 4.266 3.960 0.003 0.000 0.244 155 G HA3 0.304 4.266 3.960 0.003 0.000 0.244 155 G C 0.661 175.572 174.900 0.018 0.000 1.062 155 G CA 0.894 46.009 45.100 0.026 0.000 0.798 155 G HN 2.117 nan 8.290 nan 0.000 0.496 156 K N 0.000 120.410 120.400 0.017 0.000 2.780 156 K HA 0.000 4.322 4.320 0.003 0.000 0.191 156 K CA 0.000 56.291 56.287 0.006 0.000 0.838 156 K CB 0.000 32.505 32.500 0.008 0.000 1.064 156 K HN 0.000 nan 8.250 nan 0.000 0.543