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 1x1z_1_A DATA FIRST_RESID 11 DATA SEQUENCE VMNRLILAMD LMNRDDALRV TGEVREYIDT VKIGYPLVLS EGMDIIAEFR DATA SEQUENCE KRFGCRIIAD FKVADIPETN EKICRATFKA GADAIIVHGF PGADSVRACL DATA SEQUENCE NVAEEMGREV FLLTEMSHPG AEMFIQGAAD EIARMGVDLG VKNYVGPSTR DATA SEQUENCE PERLSRLREI IGQDSFLISP GVGAQGGDPG ETLRFADAII VGRSIYLADN DATA SEQUENCE PAAAAAGIIE SIKDL 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 11 V HA 0.000 nan 4.120 nan 0.000 0.244 11 V C 0.000 176.159 176.094 0.108 0.000 1.182 11 V CA 0.000 62.385 62.300 0.142 0.000 1.235 11 V CB 0.000 31.942 31.823 0.198 0.000 1.184 12 M N 4.498 124.147 119.600 0.081 0.000 2.338 12 M HA 0.233 4.718 4.480 0.008 0.000 0.360 12 M C 1.041 177.391 176.300 0.082 0.000 1.547 12 M CA 1.310 56.652 55.300 0.070 0.000 1.001 12 M CB -0.446 32.188 32.600 0.057 0.000 2.008 12 M HN 1.030 nan 8.290 nan 0.000 0.464 13 N N 3.541 122.287 118.700 0.077 0.000 2.732 13 N HA -0.243 4.502 4.740 0.008 0.000 0.250 13 N C -0.470 175.083 175.510 0.071 0.000 1.097 13 N CA 1.509 54.605 53.050 0.077 0.000 0.812 13 N CB -0.979 37.566 38.487 0.097 0.000 1.148 13 N HN 0.911 nan 8.380 nan 0.000 0.572 14 R N -2.391 118.161 120.500 0.087 0.000 3.758 14 R HA -0.209 4.135 4.340 0.008 0.000 0.299 14 R C -0.435 175.906 176.300 0.068 0.000 1.182 14 R CA 1.042 57.196 56.100 0.090 0.000 0.809 14 R CB -1.613 28.727 30.300 0.067 0.000 1.249 14 R HN 0.305 nan 8.270 nan 0.000 0.497 15 L N 0.786 122.052 121.223 0.072 0.000 2.376 15 L HA 0.573 4.918 4.340 0.008 0.000 0.275 15 L C -0.611 176.294 176.870 0.059 0.000 0.987 15 L CA -0.628 54.244 54.840 0.054 0.000 0.828 15 L CB 1.630 43.718 42.059 0.049 0.000 1.249 15 L HN 0.097 nan 8.230 nan 0.000 0.409 16 I N 5.430 126.025 120.570 0.042 0.000 2.378 16 I HA 0.327 4.501 4.170 0.008 0.000 0.291 16 I C -0.757 175.376 176.117 0.027 0.000 0.992 16 I CA -0.884 60.436 61.300 0.034 0.000 1.154 16 I CB 1.881 39.889 38.000 0.012 0.000 1.315 16 I HN 0.493 nan 8.210 nan 0.000 0.448 17 L N 7.073 128.317 121.223 0.035 0.000 2.319 17 L HA 0.532 4.877 4.340 0.008 0.000 0.280 17 L C 0.277 177.177 176.870 0.049 0.000 1.099 17 L CA 0.147 55.017 54.840 0.051 0.000 0.828 17 L CB 0.976 43.069 42.059 0.056 0.000 1.150 17 L HN 0.690 nan 8.230 nan 0.000 0.442 18 A N 6.292 129.162 122.820 0.083 0.000 2.391 18 A HA 0.450 4.775 4.320 0.008 0.000 0.316 18 A C -0.035 177.626 177.584 0.128 0.000 1.381 18 A CA -0.504 51.582 52.037 0.081 0.000 0.998 18 A CB -0.318 18.741 19.000 0.099 0.000 1.147 18 A HN 0.753 nan 8.150 nan 0.000 0.545 19 M N 3.135 122.740 119.600 0.008 0.000 2.664 19 M HA 0.255 4.740 4.480 0.008 0.000 0.332 19 M C -0.692 175.483 176.300 -0.208 0.000 1.354 19 M CA -0.785 54.461 55.300 -0.091 0.000 1.399 19 M CB -0.370 32.205 32.600 -0.042 0.000 1.224 19 M HN 0.504 nan 8.290 nan 0.000 0.479 20 D N 3.672 123.840 120.400 -0.386 0.000 2.424 20 D HA 0.175 4.820 4.640 0.008 0.000 0.220 20 D C 0.127 176.159 176.300 -0.447 0.000 1.150 20 D CA 0.155 53.971 54.000 -0.306 0.000 0.831 20 D CB 0.168 40.944 40.800 -0.039 0.000 0.981 20 D HN 0.480 nan 8.370 nan 0.000 0.500 21 L N 0.292 121.147 121.223 -0.614 0.000 2.467 21 L HA 0.186 4.530 4.340 0.008 0.000 0.270 21 L C 1.454 178.231 176.870 -0.155 0.000 1.205 21 L CA 0.208 54.837 54.840 -0.352 0.000 0.828 21 L CB 0.672 42.570 42.059 -0.269 0.000 1.101 21 L HN -0.213 nan 8.230 nan 0.000 0.479 22 M N 2.266 121.819 119.600 -0.078 0.000 2.576 22 M HA 0.180 4.665 4.480 0.008 0.000 0.322 22 M C -0.807 175.488 176.300 -0.008 0.000 1.184 22 M CA -0.156 55.124 55.300 -0.034 0.000 0.967 22 M CB -0.167 32.422 32.600 -0.018 0.000 1.372 22 M HN 0.676 nan 8.290 nan 0.000 0.509 23 N N -1.381 117.320 118.700 0.002 0.000 2.324 23 N HA 0.283 5.027 4.740 0.008 0.000 0.285 23 N C -0.016 175.524 175.510 0.050 0.000 1.076 23 N CA -0.940 52.124 53.050 0.024 0.000 0.864 23 N CB 1.185 39.685 38.487 0.022 0.000 1.632 23 N HN -0.023 nan 8.380 nan 0.000 0.478 24 R N 1.020 121.561 120.500 0.069 0.000 2.103 24 R HA -0.191 4.154 4.340 0.008 0.000 0.242 24 R C 0.186 176.555 176.300 0.115 0.000 1.142 24 R CA 2.104 58.272 56.100 0.114 0.000 0.960 24 R CB -0.253 30.109 30.300 0.102 0.000 0.858 24 R HN 0.694 nan 8.270 nan 0.000 0.439 25 D N 0.385 120.830 120.400 0.075 0.000 2.117 25 D HA -0.141 4.504 4.640 0.008 0.000 0.197 25 D C 1.440 177.781 176.300 0.069 0.000 0.987 25 D CA 1.227 55.266 54.000 0.065 0.000 0.829 25 D CB -0.332 40.495 40.800 0.045 0.000 0.961 25 D HN 0.308 nan 8.370 nan 0.000 0.460 26 D N 0.624 121.060 120.400 0.060 0.000 2.144 26 D HA -0.059 4.586 4.640 0.008 0.000 0.200 26 D C 2.037 178.378 176.300 0.069 0.000 0.978 26 D CA 1.019 55.052 54.000 0.054 0.000 0.833 26 D CB -0.227 40.595 40.800 0.037 0.000 0.961 26 D HN 0.118 nan 8.370 nan 0.000 0.470 27 A N 0.766 123.644 122.820 0.097 0.000 1.902 27 A HA -0.099 4.226 4.320 0.008 0.000 0.217 27 A C 2.384 180.103 177.584 0.225 0.000 1.181 27 A CA 0.829 52.968 52.037 0.171 0.000 0.623 27 A CB -0.729 18.414 19.000 0.239 0.000 0.818 27 A HN 0.181 nan 8.150 nan 0.000 0.443 28 L N -1.096 120.243 121.223 0.193 0.000 2.056 28 L HA -0.155 4.190 4.340 0.008 0.000 0.207 28 L C 2.792 179.725 176.870 0.105 0.000 1.078 28 L CA 1.615 56.537 54.840 0.136 0.000 0.749 28 L CB -0.457 41.668 42.059 0.109 0.000 0.901 28 L HN 0.479 nan 8.230 nan 0.000 0.433 29 R N 0.144 120.690 120.500 0.077 0.000 2.070 29 R HA -0.155 4.189 4.340 0.008 0.000 0.233 29 R C 2.206 178.522 176.300 0.027 0.000 1.137 29 R CA 1.878 58.011 56.100 0.054 0.000 0.945 29 R CB -0.288 30.042 30.300 0.050 0.000 0.845 29 R HN 0.136 nan 8.270 nan 0.000 0.430 30 V N 0.665 120.596 119.914 0.029 0.000 2.343 30 V HA -0.217 3.907 4.120 0.008 0.000 0.247 30 V C 2.294 178.356 176.094 -0.053 0.000 1.051 30 V CA 2.313 64.626 62.300 0.022 0.000 1.036 30 V CB -0.601 31.263 31.823 0.069 0.000 0.654 30 V HN 0.503 nan 8.190 nan 0.000 0.451 31 T N 0.371 114.836 114.554 -0.148 0.000 2.746 31 T HA -0.120 4.234 4.350 0.008 0.000 0.267 31 T C 1.910 176.244 174.700 -0.610 0.000 1.039 31 T CA 1.533 63.375 62.100 -0.429 0.000 1.142 31 T CB -0.630 67.817 68.868 -0.702 0.000 0.866 31 T HN 0.622 nan 8.240 nan 0.000 0.444 32 G N 1.169 109.724 108.800 -0.409 0.000 2.422 32 G HA2 -0.174 3.791 3.960 0.008 0.000 0.218 32 G HA3 -0.174 3.791 3.960 0.008 0.000 0.218 32 G C 1.435 176.304 174.900 -0.050 0.000 1.146 32 G CA 0.544 45.586 45.100 -0.097 0.000 0.769 32 G HN 0.509 nan 8.290 nan 0.000 0.547 33 E N -0.232 119.951 120.200 -0.028 0.000 2.204 33 E HA -0.060 4.295 4.350 0.008 0.000 0.194 33 E C 2.462 179.096 176.600 0.056 0.000 0.989 33 E CA 1.205 57.618 56.400 0.022 0.000 0.824 33 E CB 0.037 29.761 29.700 0.039 0.000 0.756 33 E HN 0.501 nan 8.360 nan 0.000 0.477 34 V N -1.446 118.486 119.914 0.031 0.000 3.578 34 V HA 0.238 4.363 4.120 0.008 0.000 0.290 34 V C 1.735 177.869 176.094 0.066 0.000 1.376 34 V CA -0.058 62.329 62.300 0.146 0.000 1.083 34 V CB 0.425 32.322 31.823 0.124 0.000 0.911 34 V HN -0.037 nan 8.190 nan 0.000 0.433 35 R N 3.129 123.587 120.500 -0.069 0.000 2.159 35 R HA -0.190 4.154 4.340 0.008 0.000 0.237 35 R C 2.081 178.325 176.300 -0.093 0.000 1.131 35 R CA 2.274 58.318 56.100 -0.092 0.000 0.982 35 R CB -0.706 29.543 30.300 -0.085 0.000 0.868 35 R HN 0.856 nan 8.270 nan 0.000 0.453 36 E N -1.407 118.671 120.200 -0.203 0.000 2.409 36 E HA -0.200 4.154 4.350 0.008 0.000 0.198 36 E C 0.817 177.165 176.600 -0.420 0.000 1.024 36 E CA 1.064 57.259 56.400 -0.342 0.000 0.861 36 E CB -0.213 29.189 29.700 -0.495 0.000 0.788 36 E HN 0.583 nan 8.360 nan 0.000 0.521 37 Y N 0.475 120.772 120.300 -0.006 0.000 2.524 37 Y HA 0.373 4.927 4.550 0.007 0.000 0.270 37 Y C 0.912 176.814 175.900 0.003 0.000 1.094 37 Y CA -0.312 57.788 58.100 -0.000 0.000 1.276 37 Y CB 0.857 39.315 38.460 -0.003 0.000 1.130 37 Y HN -0.081 nan 8.280 nan 0.000 0.536 38 I N 0.890 121.531 120.570 0.117 0.000 2.498 38 I HA 0.181 4.356 4.170 0.008 0.000 0.290 38 I C -0.553 175.589 176.117 0.041 0.000 1.032 38 I CA -0.578 60.769 61.300 0.078 0.000 1.073 38 I CB 1.943 39.987 38.000 0.073 0.000 1.251 38 I HN 0.039 nan 8.210 nan 0.000 0.426 39 D N 1.627 122.057 120.400 0.051 0.000 2.433 39 D HA 0.070 4.714 4.640 0.008 0.000 0.211 39 D C 0.060 176.398 176.300 0.064 0.000 1.114 39 D CA 0.100 54.132 54.000 0.053 0.000 0.837 39 D CB 0.619 41.447 40.800 0.047 0.000 0.984 39 D HN 0.283 nan 8.370 nan 0.000 0.505 40 T N 0.428 115.020 114.554 0.063 0.000 2.812 40 T HA 0.553 4.908 4.350 0.008 0.000 0.282 40 T C -0.729 173.999 174.700 0.047 0.000 0.990 40 T CA -0.587 61.549 62.100 0.060 0.000 0.960 40 T CB 2.340 71.249 68.868 0.068 0.000 0.948 40 T HN -0.146 nan 8.240 nan 0.000 0.438 41 V N 3.559 123.502 119.914 0.048 0.000 2.495 41 V HA 0.490 4.615 4.120 0.008 0.000 0.298 41 V C 0.047 176.122 176.094 -0.032 0.000 1.031 41 V CA -1.007 61.316 62.300 0.037 0.000 0.871 41 V CB 1.920 33.820 31.823 0.128 0.000 0.988 41 V HN 0.725 nan 8.190 nan 0.000 0.432 42 K N 5.142 125.505 120.400 -0.062 0.000 2.253 42 K HA 0.598 4.922 4.320 0.008 0.000 0.277 42 K C -1.075 175.442 176.600 -0.139 0.000 1.053 42 K CA -0.377 55.836 56.287 -0.125 0.000 0.892 42 K CB 0.676 33.106 32.500 -0.117 0.000 1.102 42 K HN 0.627 nan 8.250 nan 0.000 0.469 43 I N 3.719 124.170 120.570 -0.198 0.000 2.378 43 I HA 0.351 4.525 4.170 0.008 0.000 0.291 43 I C 0.589 176.613 176.117 -0.154 0.000 0.992 43 I CA -0.658 60.517 61.300 -0.208 0.000 1.154 43 I CB 1.909 39.738 38.000 -0.284 0.000 1.315 43 I HN 0.771 nan 8.210 nan 0.000 0.448 44 G N 3.579 112.339 108.800 -0.066 0.000 3.075 44 G HA2 0.310 4.274 3.960 0.008 0.000 0.253 44 G HA3 0.310 4.274 3.960 0.008 0.000 0.253 44 G C 0.132 175.083 174.900 0.085 0.000 1.353 44 G CA -0.271 44.833 45.100 0.007 0.000 1.051 44 G HN 0.585 nan 8.290 nan 0.000 0.553 45 Y N 0.368 120.727 120.300 0.099 0.000 2.274 45 Y HA -0.057 4.497 4.550 0.007 0.000 0.290 45 Y C 0.029 175.903 175.900 -0.043 0.000 1.145 45 Y CA 0.933 59.003 58.100 -0.049 0.000 1.203 45 Y CB -0.560 37.828 38.460 -0.121 0.000 0.984 45 Y HN 0.310 nan 8.280 nan 0.000 0.533 46 P HA -0.224 nan 4.420 nan 0.000 0.215 46 P C 1.590 178.899 177.300 0.016 0.000 1.157 46 P CA 1.315 64.442 63.100 0.045 0.000 0.874 46 P CB 0.021 31.731 31.700 0.017 0.000 0.790 47 L N -1.039 120.182 121.223 -0.004 0.000 2.068 47 L HA -0.045 4.300 4.340 0.008 0.000 0.204 47 L C 2.186 179.058 176.870 0.004 0.000 1.076 47 L CA 1.642 56.465 54.840 -0.029 0.000 0.753 47 L CB -1.137 40.863 42.059 -0.099 0.000 0.910 47 L HN -0.217 nan 8.230 nan 0.000 0.439 48 V N -0.068 119.874 119.914 0.046 0.000 2.407 48 V HA -0.273 3.852 4.120 0.008 0.000 0.248 48 V C 2.454 178.576 176.094 0.046 0.000 1.055 48 V CA 1.862 64.205 62.300 0.071 0.000 1.049 48 V CB -0.495 31.424 31.823 0.160 0.000 0.662 48 V HN 0.415 nan 8.190 nan 0.000 0.455 49 L N -0.668 120.580 121.223 0.041 0.000 2.465 49 L HA -0.036 4.309 4.340 0.008 0.000 0.224 49 L C 2.243 179.105 176.870 -0.013 0.000 1.145 49 L CA 0.855 55.685 54.840 -0.017 0.000 0.834 49 L CB -0.343 41.679 42.059 -0.062 0.000 0.944 49 L HN 0.289 nan 8.230 nan 0.000 0.451 50 S N -1.041 114.660 115.700 0.001 0.000 2.475 50 S HA 0.042 4.517 4.470 0.008 0.000 0.224 50 S C 1.467 176.072 174.600 0.007 0.000 1.042 50 S CA 0.417 58.617 58.200 0.000 0.000 0.935 50 S CB 0.330 63.531 63.200 0.001 0.000 0.801 50 S HN 0.347 nan 8.310 nan 0.000 0.509 51 E N 0.316 120.525 120.200 0.014 0.000 2.572 51 E HA 0.344 4.698 4.350 0.008 0.000 0.220 51 E C 0.688 177.305 176.600 0.028 0.000 0.945 51 E CA 0.237 56.652 56.400 0.024 0.000 1.070 51 E CB 1.164 30.886 29.700 0.037 0.000 1.090 51 E HN 0.389 nan 8.360 nan 0.000 0.506 52 G N 1.768 110.583 108.800 0.024 0.000 2.663 52 G HA2 -0.206 3.759 3.960 0.008 0.000 0.686 52 G HA3 -0.206 3.759 3.960 0.008 0.000 0.686 52 G C 0.583 175.510 174.900 0.045 0.000 1.246 52 G CA -0.214 44.903 45.100 0.029 0.000 0.795 52 G HN -0.074 nan 8.290 nan 0.000 0.627 53 M N 0.328 119.961 119.600 0.054 0.000 2.358 53 M HA -0.033 4.451 4.480 0.008 0.000 0.264 53 M C 1.809 178.149 176.300 0.067 0.000 1.064 53 M CA 1.583 56.930 55.300 0.080 0.000 1.093 53 M CB -0.881 31.770 32.600 0.086 0.000 1.401 53 M HN 0.606 nan 8.290 nan 0.000 0.440 54 D N 0.273 120.707 120.400 0.056 0.000 2.310 54 D HA -0.088 4.556 4.640 0.008 0.000 0.212 54 D C 1.779 178.124 176.300 0.074 0.000 0.965 54 D CA 0.570 54.605 54.000 0.058 0.000 0.879 54 D CB -0.236 40.593 40.800 0.048 0.000 0.921 54 D HN 0.299 nan 8.370 nan 0.000 0.510 55 I N 0.468 121.081 120.570 0.071 0.000 2.454 55 I HA -0.181 3.994 4.170 0.008 0.000 0.254 55 I C 1.922 178.091 176.117 0.087 0.000 1.156 55 I CA 0.724 62.082 61.300 0.096 0.000 1.433 55 I CB 0.075 38.093 38.000 0.031 0.000 1.082 55 I HN -0.061 nan 8.210 nan 0.000 0.432 56 I N 0.093 120.685 120.570 0.038 0.000 2.163 56 I HA -0.276 3.899 4.170 0.008 0.000 0.240 56 I C 2.556 178.739 176.117 0.110 0.000 1.081 56 I CA 1.384 62.702 61.300 0.030 0.000 1.353 56 I CB -0.584 37.424 38.000 0.012 0.000 1.054 56 I HN 0.238 nan 8.210 nan 0.000 0.407 57 A N -0.006 122.871 122.820 0.094 0.000 1.969 57 A HA -0.242 4.083 4.320 0.008 0.000 0.218 57 A C 2.279 179.922 177.584 0.098 0.000 1.169 57 A CA 1.712 53.800 52.037 0.086 0.000 0.635 57 A CB -0.599 18.436 19.000 0.060 0.000 0.810 57 A HN 0.502 nan 8.150 nan 0.000 0.445 58 E N -1.168 119.107 120.200 0.126 0.000 2.051 58 E HA -0.201 4.153 4.350 0.008 0.000 0.192 58 E C 1.625 178.288 176.600 0.106 0.000 0.991 58 E CA 1.346 57.807 56.400 0.101 0.000 0.799 58 E CB -0.245 29.534 29.700 0.132 0.000 0.748 58 E HN 0.540 nan 8.360 nan 0.000 0.449 59 F N 0.974 120.937 119.950 0.022 0.000 2.102 59 F HA -0.054 4.477 4.527 0.006 0.000 0.298 59 F C 2.665 178.526 175.800 0.102 0.000 1.105 59 F CA 1.358 59.435 58.000 0.128 0.000 1.239 59 F CB -0.442 38.703 39.000 0.241 0.000 0.991 59 F HN -0.038 nan 8.300 nan 0.000 0.474 60 R N 0.366 121.028 120.500 0.270 0.000 2.091 60 R HA -0.197 4.147 4.340 0.008 0.000 0.238 60 R C 2.455 178.796 176.300 0.068 0.000 1.136 60 R CA 1.590 57.786 56.100 0.161 0.000 0.959 60 R CB -0.212 30.156 30.300 0.113 0.000 0.856 60 R HN 0.114 nan 8.270 nan 0.000 0.437 61 K N 0.399 120.804 120.400 0.009 0.000 2.007 61 K HA -0.151 4.173 4.320 0.008 0.000 0.206 61 K C 2.109 178.621 176.600 -0.146 0.000 1.047 61 K CA 1.278 57.534 56.287 -0.051 0.000 0.937 61 K CB -0.107 32.363 32.500 -0.051 0.000 0.718 61 K HN 0.076 nan 8.250 nan 0.000 0.438 62 R N -0.853 119.458 120.500 -0.315 0.000 2.081 62 R HA -0.075 4.270 4.340 0.008 0.000 0.235 62 R C 1.854 177.783 176.300 -0.619 0.000 1.131 62 R CA 1.819 57.557 56.100 -0.604 0.000 0.960 62 R CB -0.052 29.595 30.300 -1.088 0.000 0.856 62 R HN 0.191 nan 8.270 nan 0.000 0.436 63 F N -1.703 118.198 119.950 -0.081 0.000 2.704 63 F HA 0.311 4.842 4.527 0.006 0.000 0.304 63 F C 1.390 177.177 175.800 -0.021 0.000 1.094 63 F CA 0.092 58.053 58.000 -0.066 0.000 1.275 63 F CB 0.902 39.847 39.000 -0.090 0.000 1.073 63 F HN 0.134 nan 8.300 nan 0.000 0.586 64 G N 1.568 110.433 108.800 0.107 0.000 2.258 64 G HA2 -0.344 3.621 3.960 0.008 0.000 0.274 64 G HA3 -0.344 3.621 3.960 0.008 0.000 0.274 64 G C 0.241 175.203 174.900 0.104 0.000 1.021 64 G CA 0.236 45.383 45.100 0.080 0.000 0.798 64 G HN 0.536 nan 8.290 nan 0.000 0.507 65 C N -1.363 118.030 119.300 0.156 0.000 2.335 65 C HA 0.935 5.400 4.460 0.008 0.000 0.363 65 C C 0.832 175.890 174.990 0.114 0.000 1.198 65 C CA -2.090 57.010 59.018 0.136 0.000 2.279 65 C CB 1.524 29.368 27.740 0.172 0.000 2.334 65 C HN 0.474 nan 8.230 nan 0.000 0.559 66 R N 1.280 121.830 120.500 0.084 0.000 2.490 66 R HA 0.546 4.890 4.340 0.008 0.000 0.278 66 R C -0.436 175.902 176.300 0.064 0.000 1.069 66 R CA -0.454 55.685 56.100 0.065 0.000 1.080 66 R CB 0.685 31.016 30.300 0.051 0.000 1.030 66 R HN 0.698 nan 8.270 nan 0.000 0.491 67 I N 4.467 125.062 120.570 0.042 0.000 2.418 67 I HA 0.359 4.533 4.170 0.008 0.000 0.287 67 I C 0.276 176.358 176.117 -0.059 0.000 1.008 67 I CA -0.731 60.568 61.300 -0.001 0.000 1.104 67 I CB 1.489 39.492 38.000 0.005 0.000 1.264 67 I HN 0.409 nan 8.210 nan 0.000 0.438 68 I N 5.196 125.689 120.570 -0.128 0.000 2.304 68 I HA 0.368 4.542 4.170 0.008 0.000 0.291 68 I C 0.670 176.597 176.117 -0.317 0.000 1.018 68 I CA -0.555 60.614 61.300 -0.218 0.000 1.260 68 I CB 1.628 39.429 38.000 -0.332 0.000 1.390 68 I HN 0.625 nan 8.210 nan 0.000 0.475 69 A N 4.816 127.373 122.820 -0.438 0.000 2.376 69 A HA 0.158 4.483 4.320 0.008 0.000 0.298 69 A C -0.064 177.036 177.584 -0.807 0.000 1.271 69 A CA -0.316 51.202 52.037 -0.864 0.000 0.926 69 A CB -0.079 18.122 19.000 -1.332 0.000 1.141 69 A HN 0.683 nan 8.150 nan 0.000 0.539 70 D N 3.004 123.077 120.400 -0.545 0.000 2.517 70 D HA 0.223 4.868 4.640 0.008 0.000 0.220 70 D C -0.011 176.213 176.300 -0.126 0.000 1.158 70 D CA -0.039 53.791 54.000 -0.285 0.000 0.992 70 D CB -0.580 40.114 40.800 -0.177 0.000 1.058 70 D HN 0.531 nan 8.370 nan 0.000 0.516 71 F N 1.321 121.036 119.950 -0.391 0.000 2.678 71 F HA 0.161 4.692 4.527 0.007 0.000 0.305 71 F C 1.145 176.889 175.800 -0.092 0.000 1.090 71 F CA -0.799 56.891 58.000 -0.516 0.000 1.272 71 F CB 0.298 39.010 39.000 -0.481 0.000 1.060 71 F HN 0.029 nan 8.300 nan 0.000 0.576 72 K N 1.743 122.187 120.400 0.074 0.000 3.356 72 K HA -0.185 4.140 4.320 0.008 0.000 0.270 72 K C -0.333 176.375 176.600 0.180 0.000 0.901 72 K CA -0.217 56.096 56.287 0.044 0.000 0.688 72 K CB -1.438 31.120 32.500 0.096 0.000 1.460 72 K HN 0.028 nan 8.250 nan 0.000 0.458 73 V N 0.439 120.426 119.914 0.122 0.000 2.557 73 V HA 0.075 4.200 4.120 0.008 0.000 0.301 73 V C 1.109 177.245 176.094 0.070 0.000 1.026 73 V CA 1.262 63.629 62.300 0.113 0.000 1.137 73 V CB 1.080 32.945 31.823 0.069 0.000 0.917 73 V HN 0.567 nan 8.190 nan 0.000 0.484 74 A N 3.687 126.529 122.820 0.036 0.000 3.165 74 A HA 0.390 4.714 4.320 0.008 0.000 0.212 74 A C -0.191 177.343 177.584 -0.084 0.000 0.935 74 A CA -0.416 51.563 52.037 -0.096 0.000 1.100 74 A CB 0.021 18.966 19.000 -0.093 0.000 1.260 74 A HN 0.723 nan 8.150 nan 0.000 0.532 75 D N 0.026 120.398 120.400 -0.048 0.000 2.650 75 D HA 0.544 5.189 4.640 0.008 0.000 0.255 75 D C 0.544 176.823 176.300 -0.035 0.000 1.135 75 D CA -0.345 53.636 54.000 -0.031 0.000 1.099 75 D CB 1.534 42.327 40.800 -0.011 0.000 1.273 75 D HN 0.469 nan 8.370 nan 0.000 0.628 76 I N -1.918 118.640 120.570 -0.020 0.000 3.004 76 I HA 0.212 4.386 4.170 0.008 0.000 0.287 76 I C -1.817 174.293 176.117 -0.010 0.000 1.144 76 I CA -1.286 60.005 61.300 -0.015 0.000 1.353 76 I CB 0.281 38.276 38.000 -0.008 0.000 1.417 76 I HN 0.111 nan 8.210 nan 0.000 0.602 77 P HA -0.157 nan 4.420 nan 0.000 0.215 77 P C 1.114 178.416 177.300 0.004 0.000 1.157 77 P CA 1.635 64.735 63.100 -0.000 0.000 0.874 77 P CB 0.108 31.810 31.700 0.003 0.000 0.790 78 E N -1.369 118.832 120.200 0.003 0.000 2.110 78 E HA -0.115 4.240 4.350 0.008 0.000 0.193 78 E C 1.982 178.585 176.600 0.005 0.000 0.988 78 E CA 1.555 57.958 56.400 0.005 0.000 0.804 78 E CB -1.196 28.506 29.700 0.003 0.000 0.745 78 E HN 0.211 nan 8.360 nan 0.000 0.458 79 T N 0.658 115.213 114.554 0.001 0.000 2.857 79 T HA -0.051 4.304 4.350 0.008 0.000 0.266 79 T C 1.457 176.160 174.700 0.004 0.000 1.048 79 T CA 0.949 63.049 62.100 -0.000 0.000 1.139 79 T CB -0.214 68.651 68.868 -0.006 0.000 0.874 79 T HN 0.067 nan 8.240 nan 0.000 0.455 80 N N 1.392 120.095 118.700 0.004 0.000 2.104 80 N HA -0.073 4.672 4.740 0.008 0.000 0.190 80 N C 1.900 177.417 175.510 0.012 0.000 1.024 80 N CA 0.962 54.017 53.050 0.008 0.000 0.853 80 N CB -0.224 38.266 38.487 0.005 0.000 1.008 80 N HN 0.510 nan 8.380 nan 0.000 0.424 81 E N 0.674 120.884 120.200 0.017 0.000 2.077 81 E HA -0.148 4.206 4.350 0.008 0.000 0.193 81 E C 1.713 178.327 176.600 0.024 0.000 0.989 81 E CA 0.962 57.379 56.400 0.028 0.000 0.800 81 E CB -0.046 29.671 29.700 0.029 0.000 0.746 81 E HN 0.412 nan 8.360 nan 0.000 0.452 82 K N 0.497 120.906 120.400 0.016 0.000 2.057 82 K HA -0.095 4.230 4.320 0.008 0.000 0.207 82 K C 2.219 178.824 176.600 0.009 0.000 1.049 82 K CA 0.931 57.226 56.287 0.014 0.000 0.931 82 K CB -0.103 32.403 32.500 0.009 0.000 0.714 82 K HN 0.097 nan 8.250 nan 0.000 0.440 83 I N 0.685 121.260 120.570 0.007 0.000 2.226 83 I HA -0.360 3.815 4.170 0.008 0.000 0.245 83 I C 2.370 178.467 176.117 -0.032 0.000 1.100 83 I CA 0.968 62.279 61.300 0.017 0.000 1.374 83 I CB -0.351 37.676 38.000 0.045 0.000 1.057 83 I HN 0.266 nan 8.210 nan 0.000 0.413 84 C N 0.145 119.395 119.300 -0.083 0.000 2.429 84 C HA -0.146 4.319 4.460 0.008 0.000 0.277 84 C C 2.958 177.809 174.990 -0.232 0.000 1.262 84 C CA 0.781 59.632 59.018 -0.278 0.000 1.733 84 C CB -1.171 26.492 27.740 -0.129 0.000 2.010 84 C HN 0.449 nan 8.230 nan 0.000 0.483 85 R N 1.090 121.585 120.500 -0.009 0.000 2.081 85 R HA -0.114 4.231 4.340 0.008 0.000 0.235 85 R C 2.232 178.562 176.300 0.050 0.000 1.131 85 R CA 1.729 57.876 56.100 0.078 0.000 0.960 85 R CB -0.389 29.956 30.300 0.074 0.000 0.856 85 R HN 0.481 nan 8.270 nan 0.000 0.436 86 A N -0.416 122.414 122.820 0.018 0.000 1.933 86 A HA -0.118 4.207 4.320 0.008 0.000 0.218 86 A C 2.103 179.709 177.584 0.037 0.000 1.175 86 A CA 1.936 53.995 52.037 0.036 0.000 0.628 86 A CB -0.677 18.345 19.000 0.037 0.000 0.814 86 A HN 0.442 nan 8.150 nan 0.000 0.444 87 T N -0.493 114.036 114.554 -0.041 0.000 2.812 87 T HA -0.042 4.312 4.350 0.008 0.000 0.264 87 T C 1.460 176.116 174.700 -0.073 0.000 1.042 87 T CA 1.435 63.483 62.100 -0.086 0.000 1.140 87 T CB -0.377 68.332 68.868 -0.264 0.000 0.870 87 T HN 0.402 nan 8.240 nan 0.000 0.445 88 F N 1.657 121.623 119.950 0.025 0.000 2.259 88 F HA 0.174 4.705 4.527 0.008 0.000 0.298 88 F C 2.257 178.068 175.800 0.017 0.000 1.088 88 F CA 0.173 58.178 58.000 0.008 0.000 1.358 88 F CB -0.593 38.410 39.000 0.006 0.000 1.040 88 F HN 0.082 nan 8.300 nan 0.000 0.505 89 K N 0.768 121.281 120.400 0.189 0.000 2.152 89 K HA -0.119 4.206 4.320 0.008 0.000 0.206 89 K C 1.992 178.650 176.600 0.095 0.000 1.048 89 K CA 1.211 57.569 56.287 0.119 0.000 0.933 89 K CB -0.234 32.318 32.500 0.087 0.000 0.721 89 K HN 0.177 nan 8.250 nan 0.000 0.447 90 A N -0.084 122.792 122.820 0.094 0.000 2.235 90 A HA 0.161 4.485 4.320 0.008 0.000 0.208 90 A C 1.376 179.007 177.584 0.078 0.000 1.172 90 A CA 0.963 53.047 52.037 0.079 0.000 0.786 90 A CB -0.390 18.660 19.000 0.082 0.000 0.804 90 A HN 0.608 nan 8.150 nan 0.000 0.479 91 G N -2.406 106.454 108.800 0.099 0.000 2.179 91 G HA2 0.146 4.111 3.960 0.008 0.000 0.220 91 G HA3 0.146 4.111 3.960 0.008 0.000 0.220 91 G C 0.414 175.371 174.900 0.096 0.000 0.990 91 G CA 0.113 45.266 45.100 0.089 0.000 0.646 91 G HN 1.532 nan 8.290 nan 0.000 0.517 92 A N 0.308 123.196 122.820 0.114 0.000 2.498 92 A HA 0.517 4.841 4.320 0.008 0.000 0.239 92 A C 1.174 178.865 177.584 0.179 0.000 1.068 92 A CA 0.891 52.983 52.037 0.092 0.000 0.766 92 A CB 0.281 19.272 19.000 -0.015 0.000 1.003 92 A HN 0.241 nan 8.150 nan 0.000 0.497 93 D N 0.489 120.951 120.400 0.102 0.000 2.249 93 D HA 0.268 4.912 4.640 0.008 0.000 0.205 93 D C 0.671 177.053 176.300 0.136 0.000 0.962 93 D CA 1.701 55.748 54.000 0.079 0.000 0.860 93 D CB 0.302 41.133 40.800 0.052 0.000 0.955 93 D HN 0.709 nan 8.370 nan 0.000 0.505 94 A N 0.185 123.133 122.820 0.213 0.000 2.609 94 A HA 0.654 4.978 4.320 0.008 0.000 0.291 94 A C -1.601 176.101 177.584 0.197 0.000 1.096 94 A CA -0.590 51.636 52.037 0.315 0.000 0.684 94 A CB 1.827 21.048 19.000 0.369 0.000 1.282 94 A HN 0.072 nan 8.150 nan 0.000 0.412 95 I N 0.751 121.449 120.570 0.214 0.000 2.647 95 I HA 0.594 4.769 4.170 0.008 0.000 0.295 95 I C -1.369 174.759 176.117 0.019 0.000 1.078 95 I CA -1.176 60.084 61.300 -0.068 0.000 1.048 95 I CB 1.595 39.451 38.000 -0.240 0.000 1.239 95 I HN 0.618 nan 8.210 nan 0.000 0.421 96 I N 7.477 127.993 120.570 -0.090 0.000 2.353 96 I HA 0.357 4.532 4.170 0.008 0.000 0.293 96 I C -0.483 175.615 176.117 -0.031 0.000 0.992 96 I CA -0.688 60.596 61.300 -0.026 0.000 1.268 96 I CB 1.549 39.487 38.000 -0.104 0.000 1.387 96 I HN 0.309 nan 8.210 nan 0.000 0.478 97 V N 3.185 123.096 119.914 -0.005 0.000 2.656 97 V HA 0.487 4.612 4.120 0.008 0.000 0.307 97 V C -0.166 175.917 176.094 -0.019 0.000 1.051 97 V CA -0.754 61.542 62.300 -0.006 0.000 0.893 97 V CB 1.608 33.438 31.823 0.012 0.000 0.999 97 V HN 0.564 nan 8.190 nan 0.000 0.426 98 H N 3.041 122.088 119.070 -0.038 0.000 2.732 98 H HA 0.334 4.894 4.556 0.007 0.000 0.351 98 H C 1.220 176.476 175.328 -0.119 0.000 1.090 98 H CA 1.110 57.116 56.048 -0.071 0.000 1.431 98 H CB 2.056 31.649 29.762 -0.281 0.000 1.447 98 H HN 1.030 nan 8.280 nan 0.000 0.582 99 G N 3.054 111.955 108.800 0.168 0.000 2.603 99 G HA2 -0.162 3.803 3.960 0.008 0.000 0.214 99 G HA3 -0.162 3.803 3.960 0.008 0.000 0.214 99 G C 1.432 176.386 174.900 0.090 0.000 1.140 99 G CA 0.018 45.182 45.100 0.106 0.000 0.800 99 G HN 0.661 nan 8.290 nan 0.000 0.533 100 F N 1.464 121.488 119.950 0.123 0.000 2.333 100 F HA 0.133 4.665 4.527 0.007 0.000 0.300 100 F C -0.685 175.128 175.800 0.023 0.000 1.083 100 F CA 0.041 58.073 58.000 0.053 0.000 1.395 100 F CB -1.120 37.887 39.000 0.012 0.000 1.056 100 F HN 0.029 nan 8.300 nan 0.000 0.529 101 P HA 0.217 nan 4.420 nan 0.000 0.242 101 P C 0.487 177.763 177.300 -0.040 0.000 1.197 101 P CA 1.231 64.223 63.100 -0.180 0.000 0.765 101 P CB 0.036 31.550 31.700 -0.311 0.000 0.936 102 G N -0.966 107.829 108.800 -0.008 0.000 2.592 102 G HA2 0.025 3.990 3.960 0.008 0.000 0.684 102 G HA3 0.025 3.990 3.960 0.008 0.000 0.684 102 G C 0.767 175.674 174.900 0.012 0.000 1.291 102 G CA -0.457 44.656 45.100 0.021 0.000 0.891 102 G HN 0.079 nan 8.290 nan 0.000 0.544 103 A N -0.490 122.343 122.820 0.022 0.000 1.930 103 A HA 0.113 4.438 4.320 0.008 0.000 0.217 103 A C 2.124 179.715 177.584 0.012 0.000 1.175 103 A CA 2.532 54.581 52.037 0.021 0.000 0.627 103 A CB -0.561 18.455 19.000 0.026 0.000 0.815 103 A HN 1.347 nan 8.150 nan 0.000 0.443 104 D N -0.225 120.181 120.400 0.009 0.000 2.144 104 D HA -0.087 4.558 4.640 0.008 0.000 0.200 104 D C 1.807 178.108 176.300 0.002 0.000 0.978 104 D CA 1.600 55.604 54.000 0.007 0.000 0.833 104 D CB -0.903 39.900 40.800 0.006 0.000 0.961 104 D HN 0.280 nan 8.370 nan 0.000 0.470 105 S N -0.301 115.394 115.700 -0.007 0.000 2.383 105 S HA -0.058 4.416 4.470 0.008 0.000 0.227 105 S C 2.191 176.786 174.600 -0.010 0.000 1.026 105 S CA 0.746 58.936 58.200 -0.017 0.000 0.981 105 S CB -0.182 62.992 63.200 -0.044 0.000 0.818 105 S HN 0.188 nan 8.310 nan 0.000 0.472 106 V N 1.827 121.737 119.914 -0.006 0.000 2.379 106 V HA -0.087 4.038 4.120 0.008 0.000 0.245 106 V C 2.479 178.578 176.094 0.009 0.000 1.044 106 V CA 1.637 63.938 62.300 0.001 0.000 1.036 106 V CB -0.571 31.255 31.823 0.004 0.000 0.664 106 V HN 0.273 nan 8.190 nan 0.000 0.453 107 R N 1.421 121.927 120.500 0.010 0.000 2.105 107 R HA -0.109 4.236 4.340 0.008 0.000 0.239 107 R C 2.096 178.408 176.300 0.020 0.000 1.135 107 R CA 1.910 58.018 56.100 0.013 0.000 0.967 107 R CB -1.000 29.307 30.300 0.013 0.000 0.861 107 R HN 0.441 nan 8.270 nan 0.000 0.442 108 A N -0.435 122.397 122.820 0.019 0.000 1.933 108 A HA -0.174 4.151 4.320 0.008 0.000 0.218 108 A C 2.505 180.114 177.584 0.042 0.000 1.175 108 A CA 1.670 53.722 52.037 0.026 0.000 0.628 108 A CB -1.017 17.994 19.000 0.018 0.000 0.814 108 A HN 0.551 nan 8.150 nan 0.000 0.444 109 C N -0.875 118.451 119.300 0.043 0.000 2.466 109 C HA 0.026 4.491 4.460 0.008 0.000 0.278 109 C C 2.595 177.645 174.990 0.100 0.000 1.288 109 C CA 0.796 59.857 59.018 0.073 0.000 1.722 109 C CB -1.498 26.275 27.740 0.055 0.000 2.017 109 C HN 0.623 nan 8.230 nan 0.000 0.488 110 L N 1.407 122.664 121.223 0.057 0.000 2.083 110 L HA -0.160 4.185 4.340 0.008 0.000 0.209 110 L C 2.341 179.236 176.870 0.040 0.000 1.083 110 L CA 1.318 56.182 54.840 0.039 0.000 0.752 110 L CB -0.743 41.322 42.059 0.010 0.000 0.899 110 L HN 0.418 nan 8.230 nan 0.000 0.433 111 N N -0.241 118.484 118.700 0.042 0.000 2.120 111 N HA -0.135 4.610 4.740 0.008 0.000 0.188 111 N C 1.886 177.427 175.510 0.053 0.000 1.024 111 N CA 1.251 54.322 53.050 0.036 0.000 0.852 111 N CB -0.460 38.045 38.487 0.031 0.000 1.003 111 N HN 0.118 nan 8.380 nan 0.000 0.424 112 V N 1.504 121.476 119.914 0.096 0.000 2.358 112 V HA -0.130 3.994 4.120 0.008 0.000 0.246 112 V C 2.408 178.589 176.094 0.144 0.000 1.047 112 V CA 1.629 64.016 62.300 0.145 0.000 1.035 112 V CB -0.983 30.964 31.823 0.207 0.000 0.658 112 V HN 0.274 nan 8.190 nan 0.000 0.452 113 A N -0.274 122.639 122.820 0.155 0.000 1.933 113 A HA -0.283 4.042 4.320 0.008 0.000 0.218 113 A C 2.295 179.797 177.584 -0.135 0.000 1.175 113 A CA 2.054 54.040 52.037 -0.085 0.000 0.628 113 A CB -0.476 18.522 19.000 -0.003 0.000 0.814 113 A HN 0.639 nan 8.150 nan 0.000 0.444 114 E N -0.100 120.069 120.200 -0.051 0.000 2.072 114 E HA -0.211 4.144 4.350 0.008 0.000 0.191 114 E C 1.840 178.408 176.600 -0.054 0.000 0.985 114 E CA 1.269 57.636 56.400 -0.055 0.000 0.801 114 E CB -0.142 29.542 29.700 -0.027 0.000 0.750 114 E HN 0.749 nan 8.360 nan 0.000 0.452 115 E N -0.315 119.869 120.200 -0.028 0.000 2.153 115 E HA -0.144 4.210 4.350 0.008 0.000 0.194 115 E C 1.655 178.231 176.600 -0.040 0.000 0.988 115 E CA 1.100 57.490 56.400 -0.018 0.000 0.811 115 E CB 0.035 29.744 29.700 0.015 0.000 0.746 115 E HN 0.383 nan 8.360 nan 0.000 0.466 116 M N -0.913 118.635 119.600 -0.085 0.000 2.333 116 M HA 0.210 4.695 4.480 0.008 0.000 0.257 116 M C 0.692 176.871 176.300 -0.201 0.000 1.078 116 M CA 0.201 55.427 55.300 -0.124 0.000 1.005 116 M CB 1.308 33.846 32.600 -0.103 0.000 1.444 116 M HN 0.177 nan 8.290 nan 0.000 0.496 117 G N 2.230 110.914 108.800 -0.194 0.000 2.246 117 G HA2 -0.207 3.758 3.960 0.008 0.000 0.273 117 G HA3 -0.207 3.758 3.960 0.008 0.000 0.273 117 G C -0.117 174.625 174.900 -0.263 0.000 1.055 117 G CA 0.034 45.025 45.100 -0.182 0.000 0.851 117 G HN 0.341 nan 8.290 nan 0.000 0.500 118 R N -0.505 119.740 120.500 -0.425 0.000 3.029 118 R HA 0.752 5.097 4.340 0.008 0.000 0.239 118 R C 0.088 176.192 176.300 -0.325 0.000 1.351 118 R CA -0.776 55.006 56.100 -0.529 0.000 1.052 118 R CB 0.673 30.165 30.300 -1.347 0.000 1.354 118 R HN 0.441 nan 8.270 nan 0.000 0.499 119 E N 0.168 120.267 120.200 -0.168 0.000 2.277 119 E HA 0.482 4.837 4.350 0.008 0.000 0.266 119 E C -0.930 175.760 176.600 0.150 0.000 0.901 119 E CA -0.985 55.404 56.400 -0.019 0.000 0.782 119 E CB 2.798 32.500 29.700 0.003 0.000 1.228 119 E HN 0.028 nan 8.360 nan 0.000 0.424 120 V N 2.686 122.639 119.914 0.065 0.000 2.459 120 V HA 0.359 4.483 4.120 0.008 0.000 0.295 120 V C -1.000 175.077 176.094 -0.028 0.000 1.029 120 V CA -0.604 61.760 62.300 0.106 0.000 0.874 120 V CB 0.776 32.624 31.823 0.043 0.000 0.985 120 V HN 0.499 nan 8.190 nan 0.000 0.438 121 F N 4.616 124.540 119.950 -0.043 0.000 2.436 121 F HA 0.569 5.101 4.527 0.009 0.000 0.340 121 F C -0.098 175.630 175.800 -0.120 0.000 1.113 121 F CA -0.686 57.265 58.000 -0.083 0.000 1.022 121 F CB 1.701 40.684 39.000 -0.029 0.000 1.128 121 F HN 0.286 nan 8.300 nan 0.000 0.466 122 L N 5.570 126.735 121.223 -0.097 0.000 2.257 122 L HA 0.483 4.827 4.340 0.008 0.000 0.290 122 L C -0.967 175.947 176.870 0.073 0.000 1.044 122 L CA -0.654 54.150 54.840 -0.059 0.000 0.810 122 L CB 0.749 42.696 42.059 -0.187 0.000 1.193 122 L HN 0.518 nan 8.230 nan 0.000 0.425 123 L N 5.555 126.819 121.223 0.069 0.000 2.313 123 L HA 0.399 4.744 4.340 0.008 0.000 0.282 123 L C 0.942 177.920 176.870 0.180 0.000 1.092 123 L CA 0.824 55.715 54.840 0.085 0.000 0.831 123 L CB 0.821 42.828 42.059 -0.086 0.000 1.159 123 L HN 0.943 nan 8.230 nan 0.000 0.442 124 T N 1.080 115.753 114.554 0.199 0.000 3.412 124 T HA 0.217 4.572 4.350 0.008 0.000 0.193 124 T C 0.434 175.253 174.700 0.197 0.000 0.810 124 T CA -0.127 62.097 62.100 0.207 0.000 1.910 124 T CB -0.372 68.607 68.868 0.185 0.000 1.974 124 T HN 0.574 nan 8.240 nan 0.000 0.443 125 E N 0.409 120.694 120.200 0.141 0.000 2.266 125 E HA 0.444 4.799 4.350 0.008 0.000 0.277 125 E C -0.655 176.023 176.600 0.129 0.000 1.018 125 E CA -0.475 55.995 56.400 0.118 0.000 0.840 125 E CB 0.907 30.641 29.700 0.057 0.000 1.082 125 E HN 0.413 nan 8.360 nan 0.000 0.395 126 M N 1.753 121.444 119.600 0.151 0.000 2.368 126 M HA 0.112 4.597 4.480 0.008 0.000 0.311 126 M C 1.214 177.589 176.300 0.125 0.000 1.168 126 M CA -0.259 55.162 55.300 0.202 0.000 1.044 126 M CB 1.547 34.380 32.600 0.389 0.000 1.506 126 M HN 0.662 nan 8.290 nan 0.000 0.475 127 S N -1.050 114.761 115.700 0.184 0.000 2.501 127 S HA 0.009 4.483 4.470 0.008 0.000 0.220 127 S C 0.609 175.266 174.600 0.095 0.000 0.997 127 S CA -0.147 58.118 58.200 0.109 0.000 0.919 127 S CB -0.417 62.844 63.200 0.102 0.000 0.778 127 S HN 0.770 nan 8.310 nan 0.000 0.523 128 H N 0.989 120.077 119.070 0.031 0.000 2.546 128 H HA 0.421 4.982 4.556 0.008 0.000 0.365 128 H C -2.338 172.995 175.328 0.009 0.000 1.220 128 H CA -1.844 54.218 56.048 0.022 0.000 1.386 128 H CB -0.473 29.309 29.762 0.032 0.000 1.510 128 H HN -0.076 nan 8.280 nan 0.000 0.591 129 P HA -0.091 nan 4.420 nan 0.000 0.216 129 P C 1.723 178.886 177.300 -0.230 0.000 1.150 129 P CA 2.243 65.266 63.100 -0.128 0.000 0.837 129 P CB -0.365 31.314 31.700 -0.035 0.000 0.786 130 G N 0.011 108.673 108.800 -0.229 0.000 2.470 130 G HA2 -0.217 3.747 3.960 0.008 0.000 0.220 130 G HA3 -0.217 3.747 3.960 0.008 0.000 0.220 130 G C 1.577 176.281 174.900 -0.327 0.000 1.121 130 G CA 0.697 45.691 45.100 -0.176 0.000 0.766 130 G HN 0.336 nan 8.290 nan 0.000 0.553 131 A N 0.806 123.210 122.820 -0.693 0.000 2.076 131 A HA -0.032 4.293 4.320 0.008 0.000 0.220 131 A C 2.074 179.526 177.584 -0.219 0.000 1.160 131 A CA 1.669 53.477 52.037 -0.381 0.000 0.653 131 A CB -0.275 18.501 19.000 -0.374 0.000 0.801 131 A HN 0.497 nan 8.150 nan 0.000 0.455 132 E N -0.737 119.323 120.200 -0.234 0.000 2.274 132 E HA -0.097 4.258 4.350 0.008 0.000 0.194 132 E C 1.873 178.325 176.600 -0.248 0.000 0.996 132 E CA 0.856 57.143 56.400 -0.188 0.000 0.840 132 E CB -0.213 29.390 29.700 -0.162 0.000 0.772 132 E HN 0.709 nan 8.360 nan 0.000 0.491 133 M N -0.764 118.620 119.600 -0.360 0.000 2.099 133 M HA -0.085 4.399 4.480 0.008 0.000 0.262 133 M C 1.167 176.936 176.300 -0.885 0.000 1.067 133 M CA 1.799 56.685 55.300 -0.691 0.000 1.124 133 M CB 0.050 32.092 32.600 -0.930 0.000 1.353 133 M HN 0.125 nan 8.290 nan 0.000 0.410 134 F N -2.140 117.759 119.950 -0.086 0.000 2.671 134 F HA 0.247 4.779 4.527 0.007 0.000 0.303 134 F C 1.808 177.555 175.800 -0.088 0.000 0.935 134 F CA -0.332 57.612 58.000 -0.093 0.000 1.136 134 F CB 0.067 38.984 39.000 -0.137 0.000 0.929 134 F HN -0.137 nan 8.300 nan 0.000 0.659 135 I N 0.671 121.281 120.570 0.068 0.000 2.252 135 I HA -0.259 3.916 4.170 0.008 0.000 0.245 135 I C 2.568 178.713 176.117 0.046 0.000 1.102 135 I CA 1.481 62.814 61.300 0.055 0.000 1.385 135 I CB -0.337 37.705 38.000 0.070 0.000 1.064 135 I HN 0.236 nan 8.210 nan 0.000 0.414 136 Q N 1.084 120.882 119.800 -0.002 0.000 2.096 136 Q HA -0.200 4.144 4.340 0.008 0.000 0.204 136 Q C 2.188 178.189 176.000 0.002 0.000 0.982 136 Q CA 2.014 57.811 55.803 -0.010 0.000 0.850 136 Q CB -0.341 28.367 28.738 -0.050 0.000 0.901 136 Q HN 0.554 nan 8.270 nan 0.000 0.422 137 G N -0.438 108.363 108.800 0.002 0.000 2.470 137 G HA2 -0.132 3.832 3.960 0.008 0.000 0.220 137 G HA3 -0.132 3.832 3.960 0.008 0.000 0.220 137 G C 1.157 176.078 174.900 0.036 0.000 1.121 137 G CA 0.717 45.824 45.100 0.013 0.000 0.766 137 G HN 0.470 nan 8.290 nan 0.000 0.553 138 A N 0.015 122.869 122.820 0.056 0.000 2.303 138 A HA 0.702 5.027 4.320 0.008 0.000 0.217 138 A C 2.441 180.074 177.584 0.081 0.000 1.205 138 A CA 1.173 53.254 52.037 0.074 0.000 0.875 138 A CB -0.066 18.993 19.000 0.100 0.000 0.910 138 A HN 0.471 nan 8.150 nan 0.000 0.501 139 A N 0.762 123.625 122.820 0.071 0.000 1.902 139 A HA -0.178 4.147 4.320 0.008 0.000 0.217 139 A C 1.664 179.284 177.584 0.060 0.000 1.181 139 A CA 1.964 54.049 52.037 0.079 0.000 0.623 139 A CB -0.455 18.583 19.000 0.064 0.000 0.818 139 A HN 0.392 nan 8.150 nan 0.000 0.443 140 D N -0.242 120.177 120.400 0.032 0.000 2.117 140 D HA -0.111 4.533 4.640 0.008 0.000 0.197 140 D C 1.950 178.269 176.300 0.032 0.000 0.987 140 D CA 1.180 55.189 54.000 0.016 0.000 0.829 140 D CB -0.234 40.566 40.800 0.000 0.000 0.961 140 D HN 0.392 nan 8.370 nan 0.000 0.460 141 E N 0.312 120.538 120.200 0.044 0.000 2.106 141 E HA -0.084 4.271 4.350 0.008 0.000 0.192 141 E C 2.459 179.104 176.600 0.075 0.000 0.984 141 E CA 0.237 56.668 56.400 0.052 0.000 0.806 141 E CB -0.190 29.542 29.700 0.053 0.000 0.750 141 E HN 0.401 nan 8.360 nan 0.000 0.458 142 I N 1.035 121.664 120.570 0.097 0.000 2.226 142 I HA -0.271 3.903 4.170 0.008 0.000 0.245 142 I C 2.441 178.644 176.117 0.143 0.000 1.100 142 I CA 1.132 62.510 61.300 0.129 0.000 1.374 142 I CB -0.292 37.807 38.000 0.165 0.000 1.057 142 I HN 0.003 nan 8.210 nan 0.000 0.413 143 A N 0.668 123.561 122.820 0.122 0.000 1.902 143 A HA -0.251 4.073 4.320 0.008 0.000 0.217 143 A C 2.317 179.958 177.584 0.095 0.000 1.181 143 A CA 1.867 53.976 52.037 0.119 0.000 0.623 143 A CB -0.508 18.488 19.000 -0.005 0.000 0.818 143 A HN 0.298 nan 8.150 nan 0.000 0.443 144 R N -0.191 120.344 120.500 0.057 0.000 2.096 144 R HA -0.070 4.274 4.340 0.008 0.000 0.235 144 R C 2.121 178.465 176.300 0.073 0.000 1.127 144 R CA 2.067 58.195 56.100 0.047 0.000 0.968 144 R CB -0.673 29.646 30.300 0.031 0.000 0.861 144 R HN 0.588 nan 8.270 nan 0.000 0.440 145 M N -0.588 119.063 119.600 0.085 0.000 2.108 145 M HA -0.090 4.395 4.480 0.008 0.000 0.261 145 M C 1.895 178.257 176.300 0.103 0.000 1.066 145 M CA 2.354 57.704 55.300 0.083 0.000 1.107 145 M CB -0.605 32.044 32.600 0.080 0.000 1.356 145 M HN 0.321 nan 8.290 nan 0.000 0.406 146 G N -0.200 108.698 108.800 0.163 0.000 2.446 146 G HA2 -0.198 3.766 3.960 0.008 0.000 0.217 146 G HA3 -0.198 3.766 3.960 0.008 0.000 0.217 146 G C 1.332 176.357 174.900 0.209 0.000 1.168 146 G CA 1.169 46.390 45.100 0.201 0.000 0.771 146 G HN 0.418 nan 8.290 nan 0.000 0.551 147 V N 1.436 121.480 119.914 0.216 0.000 2.343 147 V HA -0.163 3.961 4.120 0.008 0.000 0.247 147 V C 2.539 178.687 176.094 0.090 0.000 1.051 147 V CA 2.190 64.580 62.300 0.150 0.000 1.036 147 V CB -0.431 31.438 31.823 0.076 0.000 0.654 147 V HN 0.281 nan 8.190 nan 0.000 0.451 148 D N 0.044 120.487 120.400 0.072 0.000 2.178 148 D HA -0.088 4.556 4.640 0.008 0.000 0.201 148 D C 1.895 178.220 176.300 0.042 0.000 0.980 148 D CA 1.095 55.124 54.000 0.048 0.000 0.842 148 D CB -0.129 40.696 40.800 0.042 0.000 0.948 148 D HN 0.369 nan 8.370 nan 0.000 0.472 149 L N -0.776 120.475 121.223 0.047 0.000 2.558 149 L HA 0.176 4.520 4.340 0.008 0.000 0.225 149 L C 1.459 178.342 176.870 0.021 0.000 1.128 149 L CA 0.402 55.260 54.840 0.030 0.000 0.868 149 L CB 0.017 42.091 42.059 0.024 0.000 1.006 149 L HN 0.115 nan 8.230 nan 0.000 0.454 150 G N 0.007 108.828 108.800 0.035 0.000 2.141 150 G HA2 -0.241 3.724 3.960 0.008 0.000 0.242 150 G HA3 -0.241 3.724 3.960 0.008 0.000 0.242 150 G C 0.258 175.161 174.900 0.005 0.000 0.982 150 G CA -0.024 45.090 45.100 0.024 0.000 0.662 150 G HN 0.076 nan 8.290 nan 0.000 0.527 151 V N 0.804 120.715 119.914 -0.005 0.000 2.673 151 V HA 0.296 4.421 4.120 0.008 0.000 0.303 151 V C 1.264 177.315 176.094 -0.071 0.000 1.046 151 V CA 0.692 62.912 62.300 -0.133 0.000 1.126 151 V CB 1.457 33.102 31.823 -0.297 0.000 0.934 151 V HN 0.246 nan 8.190 nan 0.000 0.487 152 K N 2.355 122.663 120.400 -0.153 0.000 2.402 152 K HA 0.298 4.623 4.320 0.008 0.000 0.203 152 K C -0.073 176.501 176.600 -0.044 0.000 1.077 152 K CA 0.059 56.346 56.287 0.001 0.000 1.051 152 K CB 0.406 32.890 32.500 -0.027 0.000 0.907 152 K HN 0.587 nan 8.250 nan 0.000 0.554 153 N N 0.506 118.952 118.700 -0.423 0.000 2.296 153 N HA 0.318 5.062 4.740 0.008 0.000 0.294 153 N C -1.178 173.973 175.510 -0.598 0.000 1.033 153 N CA -0.358 52.373 53.050 -0.533 0.000 0.839 153 N CB 1.625 39.283 38.487 -1.381 0.000 1.395 153 N HN -0.147 nan 8.380 nan 0.000 0.479 154 Y N -0.504 119.772 120.300 -0.040 0.000 2.609 154 Y HA 0.545 5.100 4.550 0.007 0.000 0.342 154 Y C -0.194 175.809 175.900 0.172 0.000 1.058 154 Y CA -0.891 57.259 58.100 0.083 0.000 1.055 154 Y CB 1.762 40.242 38.460 0.034 0.000 1.292 154 Y HN 0.081 nan 8.280 nan 0.000 0.476 155 V N 1.173 121.264 119.914 0.295 0.000 2.588 155 V HA 0.942 5.066 4.120 0.008 0.000 0.304 155 V C -0.124 176.057 176.094 0.145 0.000 1.042 155 V CA -0.578 61.830 62.300 0.181 0.000 0.877 155 V CB 1.515 33.412 31.823 0.123 0.000 0.996 155 V HN 0.940 nan 8.190 nan 0.000 0.425 156 G N 3.854 112.712 108.800 0.096 0.000 2.672 156 G HA2 0.776 4.741 3.960 0.008 0.000 0.292 156 G HA3 0.776 4.741 3.960 0.008 0.000 0.292 156 G C -3.331 171.601 174.900 0.053 0.000 1.375 156 G CA -1.462 43.680 45.100 0.071 0.000 0.890 156 G HN 0.492 nan 8.290 nan 0.000 0.476 157 P HA 0.183 nan 4.420 nan 0.000 0.287 157 P C 0.649 177.969 177.300 0.032 0.000 1.281 157 P CA -0.067 63.056 63.100 0.038 0.000 0.781 157 P CB 2.131 33.850 31.700 0.033 0.000 0.903 158 S N 3.028 118.751 115.700 0.038 0.000 2.423 158 S HA -0.103 4.372 4.470 0.008 0.000 0.231 158 S C 1.660 176.281 174.600 0.034 0.000 1.014 158 S CA 2.013 60.238 58.200 0.041 0.000 0.965 158 S CB -0.994 62.226 63.200 0.032 0.000 0.785 158 S HN 0.630 nan 8.310 nan 0.000 0.495 159 T N -0.500 114.070 114.554 0.025 0.000 3.051 159 T HA 0.116 4.471 4.350 0.008 0.000 0.269 159 T C 0.797 175.500 174.700 0.005 0.000 1.127 159 T CA 0.357 62.466 62.100 0.015 0.000 1.107 159 T CB -0.270 68.606 68.868 0.014 0.000 0.898 159 T HN 0.341 nan 8.240 nan 0.000 0.517 160 R N 1.083 121.583 120.500 0.000 0.000 2.629 160 R HA 0.279 4.623 4.340 0.008 0.000 0.275 160 R C -2.586 173.695 176.300 -0.032 0.000 1.719 160 R CA -1.717 54.371 56.100 -0.019 0.000 1.472 160 R CB 1.446 31.725 30.300 -0.035 0.000 1.237 160 R HN 0.151 nan 8.270 nan 0.000 0.589 161 P HA -0.230 nan 4.420 nan 0.000 0.220 161 P C 1.286 178.463 177.300 -0.205 0.000 1.148 161 P CA 1.042 64.139 63.100 -0.004 0.000 0.803 161 P CB 0.343 32.137 31.700 0.156 0.000 0.782 162 E N 0.098 120.212 120.200 -0.143 0.000 2.150 162 E HA -0.181 4.173 4.350 0.008 0.000 0.193 162 E C 1.695 178.160 176.600 -0.226 0.000 0.985 162 E CA 1.195 57.478 56.400 -0.196 0.000 0.814 162 E CB -0.655 28.985 29.700 -0.100 0.000 0.752 162 E HN 0.159 nan 8.360 nan 0.000 0.466 163 R N 0.259 120.662 120.500 -0.162 0.000 2.093 163 R HA 0.058 4.403 4.340 0.008 0.000 0.224 163 R C 2.477 178.671 176.300 -0.177 0.000 1.101 163 R CA 0.534 56.552 56.100 -0.136 0.000 0.979 163 R CB -0.977 29.276 30.300 -0.079 0.000 0.877 163 R HN 0.230 nan 8.270 nan 0.000 0.441 164 L N 0.989 122.088 121.223 -0.206 0.000 2.083 164 L HA -0.110 4.234 4.340 0.008 0.000 0.209 164 L C 2.422 179.055 176.870 -0.396 0.000 1.083 164 L CA 1.708 56.425 54.840 -0.204 0.000 0.752 164 L CB -0.728 41.276 42.059 -0.092 0.000 0.899 164 L HN 0.099 nan 8.230 nan 0.000 0.433 165 S N -0.896 114.317 115.700 -0.811 0.000 2.356 165 S HA -0.247 4.227 4.470 0.008 0.000 0.223 165 S C 2.279 176.657 174.600 -0.370 0.000 1.032 165 S CA 1.365 59.000 58.200 -0.941 0.000 1.005 165 S CB -0.305 62.198 63.200 -1.162 0.000 0.867 165 S HN 0.473 nan 8.310 nan 0.000 0.449 166 R N 1.029 121.364 120.500 -0.276 0.000 2.096 166 R HA 0.120 4.464 4.340 0.008 0.000 0.235 166 R C 2.145 178.366 176.300 -0.132 0.000 1.127 166 R CA 1.584 57.589 56.100 -0.159 0.000 0.968 166 R CB -1.009 29.216 30.300 -0.123 0.000 0.861 166 R HN 0.521 nan 8.270 nan 0.000 0.440 167 L N 0.008 121.147 121.223 -0.139 0.000 2.056 167 L HA -0.077 4.267 4.340 0.008 0.000 0.207 167 L C 2.578 179.359 176.870 -0.148 0.000 1.078 167 L CA 1.545 56.310 54.840 -0.124 0.000 0.749 167 L CB -0.458 41.546 42.059 -0.092 0.000 0.901 167 L HN 0.159 nan 8.230 nan 0.000 0.433 168 R N 0.864 121.293 120.500 -0.120 0.000 2.096 168 R HA -0.228 4.117 4.340 0.008 0.000 0.235 168 R C 2.072 178.329 176.300 -0.071 0.000 1.127 168 R CA 1.892 57.948 56.100 -0.073 0.000 0.968 168 R CB -0.458 29.860 30.300 0.029 0.000 0.861 168 R HN 0.453 nan 8.270 nan 0.000 0.440 169 E N -0.197 119.960 120.200 -0.072 0.000 2.118 169 E HA -0.184 4.171 4.350 0.008 0.000 0.195 169 E C 1.816 178.377 176.600 -0.066 0.000 0.992 169 E CA 1.702 58.070 56.400 -0.053 0.000 0.804 169 E CB -0.135 29.533 29.700 -0.054 0.000 0.741 169 E HN 0.517 nan 8.360 nan 0.000 0.458 170 I N 1.299 121.813 120.570 -0.094 0.000 2.286 170 I HA -0.189 3.985 4.170 0.008 0.000 0.245 170 I C 2.524 178.561 176.117 -0.133 0.000 1.104 170 I CA 0.886 62.127 61.300 -0.097 0.000 1.397 170 I CB -0.231 37.709 38.000 -0.099 0.000 1.072 170 I HN 0.297 nan 8.210 nan 0.000 0.417 171 I N -1.091 119.344 120.570 -0.225 0.000 3.251 171 I HA 0.327 4.502 4.170 0.008 0.000 0.277 171 I C 1.051 177.085 176.117 -0.139 0.000 1.268 171 I CA 0.364 61.484 61.300 -0.300 0.000 1.449 171 I CB -0.791 36.781 38.000 -0.714 0.000 1.083 171 I HN 0.228 nan 8.210 nan 0.000 0.464 172 G N 1.628 110.377 108.800 -0.085 0.000 2.781 172 G HA2 -0.199 3.766 3.960 0.008 0.000 0.683 172 G HA3 -0.199 3.766 3.960 0.008 0.000 0.683 172 G C 0.026 174.924 174.900 -0.004 0.000 1.390 172 G CA -0.038 45.045 45.100 -0.029 0.000 0.850 172 G HN 0.274 nan 8.290 nan 0.000 0.557 173 Q N 0.002 119.813 119.800 0.018 0.000 2.311 173 Q HA -0.007 4.338 4.340 0.008 0.000 0.203 173 Q C 2.163 178.197 176.000 0.055 0.000 0.954 173 Q CA 2.124 57.949 55.803 0.038 0.000 0.885 173 Q CB -0.117 28.642 28.738 0.035 0.000 0.963 173 Q HN 0.852 nan 8.270 nan 0.000 0.471 174 D N -0.320 120.110 120.400 0.050 0.000 2.277 174 D HA -0.023 4.622 4.640 0.008 0.000 0.208 174 D C 0.382 176.740 176.300 0.097 0.000 0.962 174 D CA 0.164 54.201 54.000 0.063 0.000 0.865 174 D CB -0.106 40.721 40.800 0.045 0.000 0.939 174 D HN -0.195 nan 8.370 nan 0.000 0.510 175 S N -0.374 115.390 115.700 0.106 0.000 2.585 175 S HA 0.263 4.737 4.470 0.008 0.000 0.273 175 S C -0.469 174.276 174.600 0.241 0.000 1.339 175 S CA -0.679 57.628 58.200 0.178 0.000 1.028 175 S CB 0.395 63.690 63.200 0.158 0.000 0.906 175 S HN 0.233 nan 8.310 nan 0.000 0.528 176 F N 2.930 122.937 119.950 0.095 0.000 2.410 176 F HA 0.625 5.156 4.527 0.007 0.000 0.349 176 F C -0.753 175.147 175.800 0.168 0.000 1.117 176 F CA -1.210 56.844 58.000 0.090 0.000 1.104 176 F CB 0.746 39.763 39.000 0.028 0.000 1.122 176 F HN 0.325 nan 8.300 nan 0.000 0.483 177 L N 8.854 129.912 121.223 -0.275 0.000 2.376 177 L HA 0.618 4.962 4.340 0.008 0.000 0.275 177 L C -1.119 175.562 176.870 -0.314 0.000 0.987 177 L CA -0.692 54.062 54.840 -0.143 0.000 0.828 177 L CB 1.354 43.397 42.059 -0.026 0.000 1.249 177 L HN 0.585 nan 8.230 nan 0.000 0.409 178 I N 0.931 121.410 120.570 -0.151 0.000 2.693 178 I HA 0.830 5.004 4.170 0.008 0.000 0.303 178 I C -0.666 175.434 176.117 -0.028 0.000 1.025 178 I CA -0.553 60.664 61.300 -0.138 0.000 1.086 178 I CB 2.194 40.127 38.000 -0.112 0.000 1.268 178 I HN 0.625 nan 8.210 nan 0.000 0.440 179 S N 5.512 121.197 115.700 -0.025 0.000 2.736 179 S HA 0.645 5.120 4.470 0.008 0.000 0.285 179 S C -2.834 171.770 174.600 0.008 0.000 1.163 179 S CA -1.041 57.163 58.200 0.007 0.000 1.025 179 S CB 1.746 64.959 63.200 0.022 0.000 1.030 179 S HN 0.661 nan 8.310 nan 0.000 0.486 180 P HA 0.617 nan 4.420 nan 0.000 0.285 180 P C 0.463 177.780 177.300 0.028 0.000 1.285 180 P CA 0.013 63.123 63.100 0.017 0.000 0.854 180 P CB 1.250 32.961 31.700 0.018 0.000 1.180 181 G N -1.359 107.455 108.800 0.024 0.000 2.148 181 G HA2 -0.137 3.828 3.960 0.008 0.000 0.203 181 G HA3 -0.137 3.828 3.960 0.008 0.000 0.203 181 G C -0.322 174.586 174.900 0.012 0.000 0.993 181 G CA -0.252 44.864 45.100 0.026 0.000 0.661 181 G HN 0.476 nan 8.290 nan 0.000 0.518 182 V N 0.750 120.666 119.914 0.003 0.000 2.498 182 V HA 0.678 4.802 4.120 0.008 0.000 0.279 182 V C 1.539 177.621 176.094 -0.020 0.000 1.048 182 V CA 1.275 63.572 62.300 -0.005 0.000 0.967 182 V CB 0.573 32.392 31.823 -0.006 0.000 0.988 182 V HN 1.960 nan 8.190 nan 0.000 0.473 183 G N 4.908 113.695 108.800 -0.022 0.000 3.226 183 G HA2 -0.200 3.765 3.960 0.008 0.000 0.270 183 G HA3 -0.200 3.765 3.960 0.008 0.000 0.270 183 G C 1.154 176.032 174.900 -0.035 0.000 1.592 183 G CA 0.331 45.410 45.100 -0.036 0.000 1.055 183 G HN 1.323 nan 8.290 nan 0.000 0.582 184 A N -0.104 122.686 122.820 -0.050 0.000 1.917 184 A HA -0.058 4.267 4.320 0.008 0.000 0.219 184 A C 2.215 179.787 177.584 -0.020 0.000 1.182 184 A CA 2.632 54.643 52.037 -0.044 0.000 0.633 184 A CB -0.593 18.367 19.000 -0.066 0.000 0.819 184 A HN 0.774 nan 8.150 nan 0.000 0.448 185 Q N -2.112 117.683 119.800 -0.009 0.000 2.444 185 Q HA 0.259 4.604 4.340 0.008 0.000 0.206 185 Q C 1.212 177.216 176.000 0.007 0.000 0.948 185 Q CA 0.450 56.258 55.803 0.008 0.000 0.946 185 Q CB 0.171 28.924 28.738 0.024 0.000 1.027 185 Q HN 0.916 nan 8.270 nan 0.000 0.513 186 G N -0.027 108.772 108.800 -0.001 0.000 2.218 186 G HA2 -0.200 3.765 3.960 0.008 0.000 0.216 186 G HA3 -0.200 3.765 3.960 0.008 0.000 0.216 186 G C 0.396 175.297 174.900 0.002 0.000 0.994 186 G CA -0.482 44.617 45.100 -0.001 0.000 0.637 186 G HN 0.512 nan 8.290 nan 0.000 0.505 187 G N -0.032 108.771 108.800 0.005 0.000 2.527 187 G HA2 0.457 4.422 3.960 0.008 0.000 0.248 187 G HA3 0.457 4.422 3.960 0.008 0.000 0.248 187 G C -0.570 174.333 174.900 0.005 0.000 1.231 187 G CA 0.663 45.770 45.100 0.011 0.000 0.838 187 G HN 0.417 nan 8.290 nan 0.000 0.570 188 D N 0.985 121.391 120.400 0.011 0.000 2.217 188 D HA 0.434 5.078 4.640 0.008 0.000 0.243 188 D C -1.428 174.874 176.300 0.002 0.000 1.054 188 D CA -1.855 52.147 54.000 0.003 0.000 0.838 188 D CB 2.326 43.129 40.800 0.005 0.000 1.162 188 D HN 0.011 nan 8.370 nan 0.000 0.472 189 P HA -0.051 nan 4.420 nan 0.000 0.213 189 P C 1.330 178.621 177.300 -0.014 0.000 1.170 189 P CA 1.326 64.420 63.100 -0.010 0.000 0.898 189 P CB 0.088 31.778 31.700 -0.017 0.000 0.787 190 G N 0.016 108.804 108.800 -0.020 0.000 2.446 190 G HA2 -0.247 3.718 3.960 0.008 0.000 0.217 190 G HA3 -0.247 3.718 3.960 0.008 0.000 0.217 190 G C 1.534 176.405 174.900 -0.048 0.000 1.168 190 G CA 0.683 45.763 45.100 -0.034 0.000 0.771 190 G HN 0.201 nan 8.290 nan 0.000 0.551 191 E N 0.376 120.560 120.200 -0.026 0.000 2.077 191 E HA -0.091 4.264 4.350 0.008 0.000 0.193 191 E C 2.785 179.387 176.600 0.004 0.000 0.989 191 E CA 1.389 57.778 56.400 -0.018 0.000 0.800 191 E CB -0.702 29.018 29.700 0.033 0.000 0.746 191 E HN 0.346 nan 8.360 nan 0.000 0.452 192 T N 1.767 116.342 114.554 0.035 0.000 2.788 192 T HA -0.061 4.293 4.350 0.008 0.000 0.268 192 T C 1.955 176.676 174.700 0.035 0.000 1.044 192 T CA 0.642 62.791 62.100 0.081 0.000 1.139 192 T CB -0.129 68.771 68.868 0.053 0.000 0.867 192 T HN 0.102 nan 8.240 nan 0.000 0.454 193 L N 0.527 121.732 121.223 -0.030 0.000 2.622 193 L HA 0.092 4.436 4.340 0.008 0.000 0.233 193 L C 2.522 179.303 176.870 -0.149 0.000 1.156 193 L CA 0.509 55.315 54.840 -0.056 0.000 0.866 193 L CB -0.361 41.674 42.059 -0.040 0.000 0.980 193 L HN 0.157 nan 8.230 nan 0.000 0.448 194 R N -0.674 119.643 120.500 -0.305 0.000 2.148 194 R HA -0.069 4.276 4.340 0.008 0.000 0.227 194 R C 1.405 177.262 176.300 -0.739 0.000 1.103 194 R CA 1.362 57.093 56.100 -0.616 0.000 0.983 194 R CB 0.027 29.711 30.300 -1.027 0.000 0.874 194 R HN 0.326 nan 8.270 nan 0.000 0.451 195 F N -1.104 118.838 119.950 -0.013 0.000 2.640 195 F HA 0.361 4.892 4.527 0.007 0.000 0.285 195 F C 0.940 176.723 175.800 -0.028 0.000 1.031 195 F CA -0.614 57.375 58.000 -0.019 0.000 1.240 195 F CB 0.164 39.151 39.000 -0.021 0.000 1.011 195 F HN -0.144 nan 8.300 nan 0.000 0.656 196 A N 0.547 123.444 122.820 0.127 0.000 2.293 196 A HA 0.268 4.592 4.320 0.008 0.000 0.302 196 A C 0.605 178.178 177.584 -0.018 0.000 1.119 196 A CA -0.360 51.695 52.037 0.030 0.000 0.823 196 A CB 0.254 19.262 19.000 0.014 0.000 1.097 196 A HN 0.227 nan 8.150 nan 0.000 0.491 197 D N 0.208 120.556 120.400 -0.086 0.000 2.194 197 D HA 0.222 4.867 4.640 0.008 0.000 0.204 197 D C 0.662 176.950 176.300 -0.020 0.000 0.964 197 D CA 1.769 55.747 54.000 -0.037 0.000 0.846 197 D CB 0.254 41.039 40.800 -0.025 0.000 0.962 197 D HN 0.664 nan 8.370 nan 0.000 0.490 198 A N 0.534 123.290 122.820 -0.107 0.000 2.572 198 A HA 0.605 4.930 4.320 0.008 0.000 0.295 198 A C -0.836 176.725 177.584 -0.038 0.000 1.072 198 A CA -0.812 51.209 52.037 -0.027 0.000 0.691 198 A CB 1.316 20.339 19.000 0.037 0.000 1.291 198 A HN 0.107 nan 8.150 nan 0.000 0.404 199 I N -0.822 119.745 120.570 -0.005 0.000 2.525 199 I HA 0.737 4.912 4.170 0.008 0.000 0.301 199 I C -0.826 175.289 176.117 -0.002 0.000 0.992 199 I CA -0.824 60.472 61.300 -0.005 0.000 1.162 199 I CB 1.530 39.531 38.000 0.000 0.000 1.332 199 I HN 0.469 nan 8.210 nan 0.000 0.458 200 I N 5.373 125.939 120.570 -0.007 0.000 2.359 200 I HA 0.465 4.640 4.170 0.008 0.000 0.294 200 I C -0.661 175.457 176.117 0.001 0.000 0.987 200 I CA -0.796 60.500 61.300 -0.006 0.000 1.225 200 I CB 1.886 39.875 38.000 -0.017 0.000 1.366 200 I HN 0.354 nan 8.210 nan 0.000 0.466 201 V N 5.533 125.451 119.914 0.008 0.000 2.623 201 V HA 0.538 4.662 4.120 0.008 0.000 0.304 201 V C 0.442 176.547 176.094 0.018 0.000 1.054 201 V CA -0.327 61.971 62.300 -0.003 0.000 0.882 201 V CB 1.381 33.194 31.823 -0.017 0.000 1.002 201 V HN 0.963 nan 8.190 nan 0.000 0.424 202 G N 3.125 111.920 108.800 -0.008 0.000 2.529 202 G HA2 0.123 4.087 3.960 0.008 0.000 0.220 202 G HA3 0.123 4.087 3.960 0.008 0.000 0.220 202 G C 1.076 175.695 174.900 -0.468 0.000 1.976 202 G CA -0.117 44.995 45.100 0.020 0.000 0.789 202 G HN 0.541 nan 8.290 nan 0.000 0.695 203 R N 0.588 120.664 120.500 -0.708 0.000 2.117 203 R HA -0.070 4.274 4.340 0.008 0.000 0.243 203 R C 2.857 178.871 176.300 -0.477 0.000 1.143 203 R CA 1.611 57.165 56.100 -0.910 0.000 0.968 203 R CB -0.418 29.599 30.300 -0.472 0.000 0.863 203 R HN 0.298 nan 8.270 nan 0.000 0.444 204 S N 0.381 115.919 115.700 -0.269 0.000 2.420 204 S HA -0.117 4.358 4.470 0.008 0.000 0.237 204 S C 1.801 176.317 174.600 -0.139 0.000 1.023 204 S CA 1.116 59.220 58.200 -0.160 0.000 0.991 204 S CB -0.080 63.056 63.200 -0.106 0.000 0.792 204 S HN 0.256 nan 8.310 nan 0.000 0.488 205 I N -0.281 120.200 120.570 -0.147 0.000 2.685 205 I HA -0.021 4.154 4.170 0.008 0.000 0.251 205 I C 2.077 178.182 176.117 -0.021 0.000 1.102 205 I CA 0.572 61.832 61.300 -0.066 0.000 1.442 205 I CB -0.278 37.715 38.000 -0.012 0.000 1.194 205 I HN 0.376 nan 8.210 nan 0.000 0.448 206 Y N 0.647 120.946 120.300 -0.001 0.000 2.561 206 Y HA 0.183 4.737 4.550 0.006 0.000 0.291 206 Y C 1.633 177.538 175.900 0.009 0.000 1.141 206 Y CA 0.643 58.748 58.100 0.007 0.000 1.303 206 Y CB -0.841 37.628 38.460 0.015 0.000 1.015 206 Y HN 0.037 nan 8.280 nan 0.000 0.547 207 L N 0.589 121.768 121.223 -0.072 0.000 2.640 207 L HA 0.458 4.803 4.340 0.008 0.000 0.230 207 L C 1.305 178.169 176.870 -0.010 0.000 1.123 207 L CA -0.179 54.660 54.840 -0.001 0.000 0.900 207 L CB -0.289 41.722 42.059 -0.080 0.000 1.146 207 L HN 0.261 nan 8.230 nan 0.000 0.484 208 A N 0.072 122.877 122.820 -0.024 0.000 2.425 208 A HA 0.010 4.335 4.320 0.008 0.000 0.242 208 A C 0.779 178.366 177.584 0.005 0.000 1.077 208 A CA -0.192 51.833 52.037 -0.019 0.000 0.781 208 A CB 0.254 19.236 19.000 -0.030 0.000 1.020 208 A HN 0.143 nan 8.150 nan 0.000 0.494 209 D N 0.065 120.466 120.400 0.001 0.000 2.178 209 D HA -0.073 4.572 4.640 0.008 0.000 0.201 209 D C 0.185 176.493 176.300 0.013 0.000 0.980 209 D CA 1.517 55.523 54.000 0.009 0.000 0.842 209 D CB 0.111 40.913 40.800 0.005 0.000 0.948 209 D HN 0.506 nan 8.370 nan 0.000 0.472 210 N N -0.571 118.133 118.700 0.006 0.000 2.664 210 N HA 0.147 4.891 4.740 0.008 0.000 0.257 210 N C -2.284 173.228 175.510 0.002 0.000 1.108 210 N CA -1.732 51.324 53.050 0.009 0.000 0.822 210 N CB 1.858 40.348 38.487 0.005 0.000 1.199 210 N HN -0.268 nan 8.380 nan 0.000 0.529 211 P HA -0.081 nan 4.420 nan 0.000 0.215 211 P C 1.018 178.318 177.300 -0.000 0.000 1.153 211 P CA 1.310 64.419 63.100 0.015 0.000 0.853 211 P CB 0.374 32.102 31.700 0.047 0.000 0.788 212 A N -0.094 122.746 122.820 0.034 0.000 1.902 212 A HA -0.114 4.210 4.320 0.008 0.000 0.217 212 A C 2.317 179.848 177.584 -0.089 0.000 1.181 212 A CA 2.087 54.164 52.037 0.066 0.000 0.623 212 A CB -1.581 17.527 19.000 0.181 0.000 0.818 212 A HN 0.197 nan 8.150 nan 0.000 0.443 213 A N -0.199 122.590 122.820 -0.052 0.000 1.930 213 A HA 0.194 4.519 4.320 0.008 0.000 0.217 213 A C 2.490 179.996 177.584 -0.130 0.000 1.175 213 A CA 1.972 53.959 52.037 -0.084 0.000 0.627 213 A CB -0.951 18.027 19.000 -0.036 0.000 0.815 213 A HN 1.013 nan 8.150 nan 0.000 0.443 214 A N -0.036 122.722 122.820 -0.104 0.000 1.877 214 A HA 0.158 4.482 4.320 0.008 0.000 0.216 214 A C 2.517 180.005 177.584 -0.161 0.000 1.186 214 A CA 2.109 54.082 52.037 -0.107 0.000 0.620 214 A CB -1.052 17.902 19.000 -0.076 0.000 0.822 214 A HN 1.044 nan 8.150 nan 0.000 0.443 215 A N -0.136 122.555 122.820 -0.214 0.000 1.902 215 A HA 0.145 4.470 4.320 0.008 0.000 0.217 215 A C 2.511 179.796 177.584 -0.497 0.000 1.181 215 A CA 2.167 54.024 52.037 -0.299 0.000 0.623 215 A CB -1.039 17.799 19.000 -0.270 0.000 0.818 215 A HN 1.082 nan 8.150 nan 0.000 0.443 216 A N -0.492 121.889 122.820 -0.730 0.000 1.933 216 A HA 0.119 4.443 4.320 0.008 0.000 0.218 216 A C 2.409 179.832 177.584 -0.269 0.000 1.175 216 A CA 1.942 53.590 52.037 -0.647 0.000 0.628 216 A CB -1.380 17.331 19.000 -0.481 0.000 0.814 216 A HN 0.729 nan 8.150 nan 0.000 0.444 217 G N 0.040 108.721 108.800 -0.198 0.000 2.421 217 G HA2 -0.200 3.765 3.960 0.008 0.000 0.216 217 G HA3 -0.200 3.765 3.960 0.008 0.000 0.216 217 G C 1.532 176.374 174.900 -0.096 0.000 1.171 217 G CA 1.147 46.178 45.100 -0.114 0.000 0.775 217 G HN 0.472 nan 8.290 nan 0.000 0.543 218 I N 0.550 121.055 120.570 -0.110 0.000 2.179 218 I HA -0.142 4.033 4.170 0.008 0.000 0.242 218 I C 2.648 178.729 176.117 -0.061 0.000 1.088 218 I CA 0.856 62.110 61.300 -0.076 0.000 1.357 218 I CB -0.156 37.800 38.000 -0.074 0.000 1.051 218 I HN 0.145 nan 8.210 nan 0.000 0.409 219 I N 0.220 120.743 120.570 -0.078 0.000 2.286 219 I HA -0.244 3.930 4.170 0.008 0.000 0.248 219 I C 2.470 178.577 176.117 -0.017 0.000 1.115 219 I CA 1.044 62.325 61.300 -0.031 0.000 1.392 219 I CB -0.384 37.612 38.000 -0.008 0.000 1.065 219 I HN 0.232 nan 8.210 nan 0.000 0.418 220 E N 0.712 120.892 120.200 -0.034 0.000 2.077 220 E HA -0.178 4.177 4.350 0.008 0.000 0.193 220 E C 2.393 178.983 176.600 -0.017 0.000 0.989 220 E CA 1.760 58.149 56.400 -0.018 0.000 0.800 220 E CB -0.349 29.336 29.700 -0.024 0.000 0.746 220 E HN 0.539 nan 8.360 nan 0.000 0.452 221 S N 0.147 115.832 115.700 -0.025 0.000 2.423 221 S HA -0.029 4.446 4.470 0.008 0.000 0.231 221 S C 2.150 176.740 174.600 -0.017 0.000 1.014 221 S CA 0.514 58.701 58.200 -0.022 0.000 0.965 221 S CB -0.336 62.848 63.200 -0.026 0.000 0.785 221 S HN 0.157 nan 8.310 nan 0.000 0.495 222 I N 1.412 121.973 120.570 -0.014 0.000 2.277 222 I HA -0.081 4.094 4.170 0.008 0.000 0.243 222 I C 2.633 178.749 176.117 -0.002 0.000 1.094 222 I CA 1.024 62.319 61.300 -0.008 0.000 1.393 222 I CB -0.252 37.749 38.000 0.001 0.000 1.078 222 I HN 0.244 nan 8.210 nan 0.000 0.417 223 K N 0.756 121.159 120.400 0.004 0.000 2.113 223 K HA -0.214 4.110 4.320 0.008 0.000 0.208 223 K C 1.519 178.119 176.600 0.001 0.000 1.047 223 K CA 1.560 57.852 56.287 0.008 0.000 0.928 223 K CB -0.210 32.299 32.500 0.014 0.000 0.716 223 K HN 0.319 nan 8.250 nan 0.000 0.446 224 D N 0.543 120.941 120.400 -0.004 0.000 2.264 224 D HA -0.083 4.561 4.640 0.008 0.000 0.208 224 D C 0.779 177.072 176.300 -0.012 0.000 0.966 224 D CA 0.601 54.597 54.000 -0.008 0.000 0.864 224 D CB -0.082 40.712 40.800 -0.010 0.000 0.933 224 D HN -0.033 nan 8.370 nan 0.000 0.499 225 L N 0.000 121.214 121.223 -0.015 0.000 2.949 225 L HA 0.000 4.345 4.340 0.008 0.000 0.249 225 L CA 0.000 54.826 54.840 -0.024 0.000 0.813 225 L CB 0.000 42.041 42.059 -0.030 0.000 0.961 225 L HN 0.000 nan 8.230 nan 0.000 0.502