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 1rzr_1_A DATA FIRST_RESID 2 DATA SEQUENCE NVTIYDVARE ASVSXATVSR VVNGNPNVKP STRKKVLETI ERLGYRPNAV DATA SEQUENCE ARGLASKKTT TVGVIIPDIS NIFYAELARG IEDIATXYKY NIILSNSDQN DATA SEQUENCE QDKELHLLNN XLGKQVDGII FXSGNVTEEH VEELKKSPVP VVLAASIEST DATA SEQUENCE NQIPSVTIDY EQAAFDAVQS LIDSGHKNIA FVSGTLEEPI NHAKKVKGYK DATA SEQUENCE RALTESGLPV RDSYIVEGDY TYDSGIEAVE KLLEEDEKPT AIFVGTDEXA DATA SEQUENCE LGVIHGAQDR GLNVPNDLEI IGFDNTRLST XVRPQLTSVV QPXYDIGAVA DATA SEQUENCE XRLLTKYXNK ETVDSSIVQL PHRIEFRQST K 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.517 175.510 0.012 0.000 1.280 2 N CA 0.000 53.047 53.050 -0.006 0.000 0.885 2 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 3 V N 2.299 122.221 119.914 0.013 0.000 2.470 3 V HA 0.181 4.301 4.120 -0.001 0.000 0.276 3 V C 0.993 177.154 176.094 0.111 0.000 1.040 3 V CA 0.508 62.847 62.300 0.065 0.000 1.008 3 V CB 0.889 32.766 31.823 0.090 0.000 0.990 3 V HN 0.192 nan 8.190 nan 0.000 0.477 4 T N 3.946 118.590 114.554 0.150 0.000 2.810 4 T HA 0.265 4.614 4.350 -0.001 0.000 0.277 4 T C 0.969 175.871 174.700 0.337 0.000 0.973 4 T CA -0.430 61.795 62.100 0.208 0.000 0.949 4 T CB 0.843 69.810 68.868 0.164 0.000 1.075 4 T HN 0.445 nan 8.240 nan 0.000 0.537 5 I N 0.872 121.634 120.570 0.321 0.000 3.111 5 I HA 0.175 4.345 4.170 -0.001 0.000 0.272 5 I C 1.412 177.634 176.117 0.175 0.000 1.268 5 I CA 0.803 62.228 61.300 0.209 0.000 1.467 5 I CB -0.608 37.487 38.000 0.159 0.000 1.087 5 I HN 0.746 nan 8.210 nan 0.000 0.467 6 Y N -0.723 119.602 120.300 0.043 0.000 2.476 6 Y HA -0.083 4.466 4.550 -0.001 0.000 0.283 6 Y C 2.103 178.012 175.900 0.015 0.000 1.109 6 Y CA 0.062 58.171 58.100 0.016 0.000 1.246 6 Y CB 0.362 38.834 38.460 0.020 0.000 1.068 6 Y HN 0.132 nan 8.280 nan 0.000 0.552 7 D N -0.009 120.460 120.400 0.115 0.000 2.078 7 D HA -0.186 4.454 4.640 -0.001 0.000 0.193 7 D C 2.133 178.433 176.300 0.000 0.000 0.990 7 D CA 1.666 55.671 54.000 0.009 0.000 0.827 7 D CB -0.053 40.786 40.800 0.065 0.000 0.975 7 D HN 0.189 nan 8.370 nan 0.000 0.451 8 V N 1.710 121.639 119.914 0.025 0.000 2.568 8 V HA -0.258 3.861 4.120 -0.001 0.000 0.253 8 V C 2.497 178.571 176.094 -0.034 0.000 1.072 8 V CA 1.682 63.958 62.300 -0.040 0.000 1.084 8 V CB -0.734 30.980 31.823 -0.183 0.000 0.676 8 V HN 0.187 nan 8.190 nan 0.000 0.469 9 A N -0.009 122.825 122.820 0.022 0.000 1.877 9 A HA -0.183 4.137 4.320 -0.001 0.000 0.216 9 A C 2.370 179.970 177.584 0.027 0.000 1.186 9 A CA 1.458 53.535 52.037 0.068 0.000 0.620 9 A CB -0.440 18.712 19.000 0.252 0.000 0.822 9 A HN 0.388 nan 8.150 nan 0.000 0.443 10 R N -0.211 120.263 120.500 -0.044 0.000 2.083 10 R HA -0.155 4.185 4.340 -0.001 0.000 0.237 10 R C 2.085 178.353 176.300 -0.054 0.000 1.137 10 R CA 1.754 57.797 56.100 -0.095 0.000 0.951 10 R CB -1.064 29.110 30.300 -0.210 0.000 0.851 10 R HN 0.842 nan 8.270 nan 0.000 0.434 11 E N 0.319 120.491 120.200 -0.048 0.000 2.058 11 E HA -0.135 4.215 4.350 -0.001 0.000 0.194 11 E C 1.610 178.196 176.600 -0.024 0.000 0.997 11 E CA 1.498 57.879 56.400 -0.033 0.000 0.801 11 E CB -0.079 29.605 29.700 -0.026 0.000 0.746 11 E HN 0.334 nan 8.360 nan 0.000 0.450 12 A N -0.202 122.604 122.820 -0.023 0.000 2.167 12 A HA 0.070 4.389 4.320 -0.001 0.000 0.214 12 A C 0.993 178.569 177.584 -0.012 0.000 1.151 12 A CA 0.812 52.838 52.037 -0.019 0.000 0.735 12 A CB -0.056 18.928 19.000 -0.026 0.000 0.802 12 A HN 0.199 nan 8.150 nan 0.000 0.467 13 S N -1.696 113.999 115.700 -0.008 0.000 3.749 13 S HA -0.129 4.341 4.470 -0.001 0.000 0.348 13 S C -0.028 174.577 174.600 0.008 0.000 1.045 13 S CA 0.628 58.828 58.200 0.000 0.000 1.051 13 S CB -2.750 60.448 63.200 -0.004 0.000 0.898 13 S HN 1.760 nan 8.310 nan 0.000 0.472 14 V N -1.684 118.238 119.914 0.014 0.000 3.040 14 V HA 0.973 5.092 4.120 -0.001 0.000 0.312 14 V C 0.682 176.795 176.094 0.031 0.000 1.115 14 V CA -0.490 61.818 62.300 0.013 0.000 0.998 14 V CB 1.930 33.751 31.823 -0.003 0.000 1.042 14 V HN 0.649 nan 8.190 nan 0.000 0.433 18 T N 1.229 115.769 114.554 -0.023 0.000 2.635 18 T HA -0.186 4.163 4.350 -0.001 0.000 0.267 18 T C 1.871 176.546 174.700 -0.041 0.000 1.040 18 T CA 2.445 64.530 62.100 -0.025 0.000 1.156 18 T CB -0.704 68.152 68.868 -0.019 0.000 0.863 18 T HN 0.432 nan 8.240 nan 0.000 0.430 19 V N 1.260 121.144 119.914 -0.051 0.000 2.380 19 V HA -0.193 3.927 4.120 -0.001 0.000 0.251 19 V C 2.676 178.709 176.094 -0.102 0.000 1.063 19 V CA 2.051 64.293 62.300 -0.096 0.000 1.055 19 V CB -1.060 30.697 31.823 -0.109 0.000 0.657 19 V HN 0.513 nan 8.190 nan 0.000 0.455 20 S N -0.188 115.475 115.700 -0.062 0.000 2.335 20 S HA -0.166 4.304 4.470 -0.001 0.000 0.217 20 S C 2.200 176.783 174.600 -0.029 0.000 1.032 20 S CA 1.227 59.404 58.200 -0.038 0.000 0.985 20 S CB -0.279 62.908 63.200 -0.020 0.000 0.896 20 S HN 0.525 nan 8.310 nan 0.000 0.445 21 R N 0.538 121.022 120.500 -0.026 0.000 2.139 21 R HA -0.110 4.229 4.340 -0.001 0.000 0.243 21 R C 2.325 178.613 176.300 -0.021 0.000 1.145 21 R CA 1.718 57.806 56.100 -0.019 0.000 0.976 21 R CB -0.789 29.501 30.300 -0.017 0.000 0.866 21 R HN 0.613 nan 8.270 nan 0.000 0.449 22 V N -2.325 117.571 119.914 -0.031 0.000 2.535 22 V HA -0.057 4.062 4.120 -0.001 0.000 0.246 22 V C 2.092 178.173 176.094 -0.022 0.000 1.045 22 V CA 1.069 63.352 62.300 -0.028 0.000 1.058 22 V CB -0.306 31.494 31.823 -0.038 0.000 0.689 22 V HN -0.018 nan 8.190 nan 0.000 0.461 23 V N 2.120 122.017 119.914 -0.027 0.000 2.392 23 V HA -0.229 3.890 4.120 -0.001 0.000 0.249 23 V C 2.348 178.449 176.094 0.012 0.000 1.059 23 V CA 2.657 64.959 62.300 0.003 0.000 1.051 23 V CB -1.234 30.606 31.823 0.028 0.000 0.658 23 V HN 0.705 nan 8.190 nan 0.000 0.455 24 N N -0.404 118.297 118.700 0.003 0.000 2.398 24 N HA 0.101 4.840 4.740 -0.001 0.000 0.188 24 N C 1.565 177.073 175.510 -0.005 0.000 1.122 24 N CA 0.640 53.690 53.050 0.000 0.000 0.866 24 N CB 0.585 39.072 38.487 -0.001 0.000 0.970 24 N HN 0.580 nan 8.380 nan 0.000 0.462 25 G N 0.722 109.518 108.800 -0.006 0.000 2.196 25 G HA2 -0.448 3.512 3.960 -0.001 0.000 0.268 25 G HA3 -0.448 3.512 3.960 -0.001 0.000 0.268 25 G C 0.385 175.280 174.900 -0.008 0.000 0.975 25 G CA 0.691 45.786 45.100 -0.008 0.000 0.648 25 G HN 0.674 nan 8.290 nan 0.000 0.538 26 N N 1.119 119.814 118.700 -0.008 0.000 1.916 26 N HA 0.447 5.187 4.740 -0.001 0.000 0.307 26 N C -0.482 175.024 175.510 -0.007 0.000 1.322 26 N CA 1.438 54.484 53.050 -0.007 0.000 0.808 26 N CB -1.010 nan 38.487 nan 0.000 1.056 26 N HN 1.445 nan 8.380 nan 0.000 0.499 27 P HA 0.441 nan 4.420 nan 0.000 0.270 27 P C 0.630 177.926 177.300 -0.006 0.000 1.216 27 P CA 1.609 64.706 63.100 -0.005 0.000 0.788 27 P CB -0.281 nan 31.700 nan 0.000 0.883 28 N N -2.469 116.227 118.700 -0.006 0.000 2.744 28 N HA 0.160 4.899 4.740 -0.001 0.000 0.263 28 N C -0.547 174.959 175.510 -0.007 0.000 1.150 28 N CA 0.335 53.382 53.050 -0.006 0.000 0.668 28 N CB -2.006 nan 38.487 nan 0.000 0.908 28 N HN 0.796 nan 8.380 nan 0.000 0.562 29 V N 1.612 121.521 119.914 -0.008 0.000 2.719 29 V HA 0.317 4.436 4.120 -0.001 0.000 0.289 29 V C 0.361 176.449 176.094 -0.009 0.000 1.167 29 V CA -1.259 61.035 62.300 -0.010 0.000 0.929 29 V CB 1.735 33.551 31.823 -0.012 0.000 1.050 29 V HN 0.708 nan 8.190 nan 0.000 0.448 30 K N 5.280 125.675 120.400 -0.009 0.000 2.504 30 K HA -0.016 4.304 4.320 -0.001 0.000 0.278 30 K C -1.584 175.011 176.600 -0.009 0.000 1.025 30 K CA -0.654 55.628 56.287 -0.008 0.000 1.093 30 K CB 1.088 33.584 32.500 -0.007 0.000 0.873 30 K HN 0.351 nan 8.250 nan 0.000 0.483 31 P HA -0.255 nan 4.420 nan 0.000 0.216 31 P C 1.323 178.619 177.300 -0.008 0.000 1.153 31 P CA 1.575 64.671 63.100 -0.007 0.000 0.858 31 P CB 0.196 31.892 31.700 -0.006 0.000 0.789 32 S N -1.410 114.285 115.700 -0.007 0.000 2.383 32 S HA -0.149 4.320 4.470 -0.001 0.000 0.227 32 S C 1.982 176.576 174.600 -0.009 0.000 1.026 32 S CA 1.950 60.146 58.200 -0.007 0.000 0.981 32 S CB -2.067 61.129 63.200 -0.006 0.000 0.818 32 S HN 0.286 nan 8.310 nan 0.000 0.472 33 T N -0.177 114.371 114.554 -0.010 0.000 2.942 33 T HA 0.081 4.431 4.350 -0.001 0.000 0.265 33 T C 1.909 176.599 174.700 -0.016 0.000 1.062 33 T CA 0.794 62.886 62.100 -0.012 0.000 1.139 33 T CB -0.430 68.431 68.868 -0.012 0.000 0.883 33 T HN 0.418 nan 8.240 nan 0.000 0.468 34 R N 0.793 121.284 120.500 -0.015 0.000 2.096 34 R HA -0.012 4.328 4.340 -0.001 0.000 0.235 34 R C 2.452 178.741 176.300 -0.017 0.000 1.127 34 R CA 0.962 57.051 56.100 -0.018 0.000 0.968 34 R CB -0.036 30.256 30.300 -0.014 0.000 0.861 34 R HN 0.143 nan 8.270 nan 0.000 0.440 35 K N 0.742 121.134 120.400 -0.013 0.000 2.031 35 K HA -0.125 4.195 4.320 -0.001 0.000 0.205 35 K C 1.932 178.524 176.600 -0.013 0.000 1.049 35 K CA 1.245 57.525 56.287 -0.011 0.000 0.939 35 K CB -0.225 32.270 32.500 -0.008 0.000 0.717 35 K HN -0.046 nan 8.250 nan 0.000 0.438 36 K N 1.217 121.609 120.400 -0.014 0.000 2.063 36 K HA -0.082 4.237 4.320 -0.001 0.000 0.208 36 K C 1.923 178.510 176.600 -0.022 0.000 1.048 36 K CA 1.283 57.561 56.287 -0.015 0.000 0.928 36 K CB -0.590 31.902 32.500 -0.014 0.000 0.713 36 K HN -0.097 nan 8.250 nan 0.000 0.442 37 V N 1.175 121.072 119.914 -0.028 0.000 2.261 37 V HA -0.214 3.906 4.120 -0.001 0.000 0.246 37 V C 2.367 178.432 176.094 -0.047 0.000 1.047 37 V CA 1.971 64.245 62.300 -0.045 0.000 1.015 37 V CB -0.506 31.287 31.823 -0.050 0.000 0.642 37 V HN 0.475 nan 8.190 nan 0.000 0.446 38 L N 0.606 121.809 121.223 -0.033 0.000 2.127 38 L HA -0.241 4.099 4.340 -0.001 0.000 0.211 38 L C 2.599 179.462 176.870 -0.012 0.000 1.089 38 L CA 2.310 57.137 54.840 -0.022 0.000 0.757 38 L CB -0.268 41.783 42.059 -0.013 0.000 0.899 38 L HN 0.658 nan 8.230 nan 0.000 0.434 39 E N -0.250 119.942 120.200 -0.012 0.000 2.028 39 E HA -0.230 4.120 4.350 -0.001 0.000 0.191 39 E C 1.970 178.567 176.600 -0.004 0.000 0.988 39 E CA 1.983 58.380 56.400 -0.005 0.000 0.799 39 E CB -1.153 28.543 29.700 -0.006 0.000 0.755 39 E HN 0.538 nan 8.360 nan 0.000 0.447 40 T N 0.375 114.921 114.554 -0.013 0.000 2.665 40 T HA -0.246 4.103 4.350 -0.001 0.000 0.268 40 T C 2.021 176.723 174.700 0.002 0.000 1.035 40 T CA 1.479 63.572 62.100 -0.011 0.000 1.151 40 T CB -0.707 68.145 68.868 -0.027 0.000 0.862 40 T HN 0.318 nan 8.240 nan 0.000 0.438 41 I N 1.812 122.374 120.570 -0.014 0.000 2.423 41 I HA -0.166 4.004 4.170 -0.001 0.000 0.254 41 I C 2.185 178.349 176.117 0.078 0.000 1.151 41 I CA 2.294 63.611 61.300 0.029 0.000 1.421 41 I CB -0.857 37.131 38.000 -0.020 0.000 1.079 41 I HN 0.369 nan 8.210 nan 0.000 0.431 42 E N 2.036 122.261 120.200 0.042 0.000 2.016 42 E HA -0.235 4.115 4.350 -0.001 0.000 0.190 42 E C 2.406 179.028 176.600 0.036 0.000 0.985 42 E CA 2.026 58.450 56.400 0.040 0.000 0.802 42 E CB -0.369 29.345 29.700 0.023 0.000 0.762 42 E HN 0.637 nan 8.360 nan 0.000 0.448 43 R N 0.035 120.551 120.500 0.026 0.000 2.115 43 R HA -0.051 4.289 4.340 -0.001 0.000 0.230 43 R C 2.110 178.428 176.300 0.030 0.000 1.111 43 R CA 1.322 57.435 56.100 0.022 0.000 0.976 43 R CB -0.657 29.650 30.300 0.012 0.000 0.870 43 R HN 0.229 nan 8.270 nan 0.000 0.445 44 L N 1.138 122.387 121.223 0.044 0.000 2.395 44 L HA 0.236 4.576 4.340 -0.001 0.000 0.218 44 L C 0.993 177.906 176.870 0.073 0.000 1.130 44 L CA 1.679 56.554 54.840 0.058 0.000 0.826 44 L CB -0.300 41.805 42.059 0.077 0.000 0.941 44 L HN 0.608 nan 8.230 nan 0.000 0.451 45 G N -1.399 107.447 108.800 0.075 0.000 2.198 45 G HA2 -0.401 3.559 3.960 -0.001 0.000 0.260 45 G HA3 -0.401 3.559 3.960 -0.001 0.000 0.260 45 G C 0.283 175.231 174.900 0.079 0.000 1.025 45 G CA 0.365 45.503 45.100 0.063 0.000 0.769 45 G HN 0.464 nan 8.290 nan 0.000 0.507 46 Y N 0.884 121.186 120.300 0.003 0.000 2.895 46 Y HA 0.243 4.793 4.550 -0.001 0.000 0.334 46 Y C 0.884 176.787 175.900 0.005 0.000 1.261 46 Y CA 0.594 58.697 58.100 0.006 0.000 1.560 46 Y CB 0.432 38.897 38.460 0.008 0.000 1.253 46 Y HN 0.401 nan 8.280 nan 0.000 0.582 47 R N 8.473 128.518 120.500 -0.758 0.000 2.388 47 R HA 0.439 4.779 4.340 -0.001 0.000 0.314 47 R C -2.912 172.891 176.300 -0.827 0.000 0.959 47 R CA -2.075 53.695 56.100 -0.551 0.000 0.851 47 R CB 1.029 31.165 30.300 -0.272 0.000 1.168 47 R HN 0.488 nan 8.270 nan 0.000 0.472 48 P HA -0.032 nan 4.420 nan 0.000 0.267 48 P C -1.079 176.135 177.300 -0.143 0.000 1.200 48 P CA -0.180 62.792 63.100 -0.213 0.000 0.772 48 P CB 0.522 32.276 31.700 0.090 0.000 0.855 49 N N 2.047 120.705 118.700 -0.070 0.000 2.469 49 N HA 0.121 4.861 4.740 -0.001 0.000 0.239 49 N C 1.131 176.631 175.510 -0.017 0.000 1.053 49 N CA -0.092 52.929 53.050 -0.047 0.000 0.937 49 N CB 0.823 39.293 38.487 -0.028 0.000 1.163 49 N HN 0.332 nan 8.380 nan 0.000 0.509 50 A N 3.864 126.671 122.820 -0.022 0.000 1.896 50 A HA -0.185 4.134 4.320 -0.001 0.000 0.220 50 A C 2.050 179.632 177.584 -0.005 0.000 1.206 50 A CA 1.828 53.858 52.037 -0.011 0.000 0.647 50 A CB -0.687 18.305 19.000 -0.014 0.000 0.828 50 A HN 0.521 nan 8.150 nan 0.000 0.455 51 V N -0.392 119.519 119.914 -0.005 0.000 2.427 51 V HA -0.216 3.903 4.120 -0.001 0.000 0.248 51 V C 3.036 179.132 176.094 0.003 0.000 1.051 51 V CA 1.859 64.158 62.300 -0.001 0.000 1.048 51 V CB -1.229 30.593 31.823 -0.002 0.000 0.666 51 V HN 0.669 nan 8.190 nan 0.000 0.456 52 A N 0.101 122.923 122.820 0.004 0.000 1.908 52 A HA -0.288 4.032 4.320 -0.001 0.000 0.218 52 A C 2.415 180.006 177.584 0.013 0.000 1.181 52 A CA 2.257 54.300 52.037 0.011 0.000 0.627 52 A CB -0.553 18.457 19.000 0.018 0.000 0.818 52 A HN 0.514 nan 8.150 nan 0.000 0.445 53 R N -0.736 119.773 120.500 0.014 0.000 2.062 53 R HA -0.057 4.283 4.340 -0.001 0.000 0.229 53 R C 2.320 178.624 176.300 0.008 0.000 1.128 53 R CA 1.445 57.553 56.100 0.013 0.000 0.960 53 R CB -0.748 29.561 30.300 0.014 0.000 0.855 53 R HN 0.434 nan 8.270 nan 0.000 0.432 54 G N 1.815 110.618 108.800 0.006 0.000 2.491 54 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.218 54 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.218 54 G C 1.471 176.375 174.900 0.008 0.000 1.180 54 G CA 0.808 45.912 45.100 0.006 0.000 0.774 54 G HN 0.287 nan 8.290 nan 0.000 0.562 55 L N 0.590 121.818 121.223 0.007 0.000 1.989 55 L HA -0.137 4.203 4.340 -0.001 0.000 0.211 55 L C 3.306 180.179 176.870 0.006 0.000 1.071 55 L CA 1.836 56.680 54.840 0.007 0.000 0.749 55 L CB -0.506 41.557 42.059 0.006 0.000 0.890 55 L HN 0.343 nan 8.230 nan 0.000 0.431 56 A N -0.886 121.937 122.820 0.006 0.000 2.024 56 A HA -0.188 4.131 4.320 -0.001 0.000 0.220 56 A C 2.109 179.696 177.584 0.005 0.000 1.164 56 A CA 1.987 54.027 52.037 0.005 0.000 0.643 56 A CB -0.416 18.587 19.000 0.005 0.000 0.806 56 A HN 0.659 nan 8.150 nan 0.000 0.451 57 S N -3.609 112.095 115.700 0.006 0.000 2.603 57 S HA 0.357 4.826 4.470 -0.001 0.000 0.232 57 S C 0.677 175.283 174.600 0.010 0.000 1.016 57 S CA 0.626 58.830 58.200 0.007 0.000 0.976 57 S CB 0.366 63.569 63.200 0.005 0.000 0.921 57 S HN 0.354 nan 8.310 nan 0.000 0.516 58 K N 0.142 120.548 120.400 0.011 0.000 3.529 58 K HA -0.131 4.188 4.320 -0.001 0.000 0.313 58 K C -0.718 175.894 176.600 0.021 0.000 1.316 58 K CA 1.474 57.770 56.287 0.015 0.000 0.988 58 K CB -0.914 31.596 32.500 0.016 0.000 1.252 58 K HN 0.366 nan 8.250 nan 0.000 0.438 59 K N -0.183 120.227 120.400 0.017 0.000 2.164 59 K HA 0.386 4.705 4.320 -0.001 0.000 0.258 59 K C 0.852 177.459 176.600 0.011 0.000 0.951 59 K CA 0.098 56.396 56.287 0.018 0.000 0.844 59 K CB 1.772 34.276 32.500 0.007 0.000 1.099 59 K HN 0.203 nan 8.250 nan 0.000 0.435 60 T N -4.202 110.363 114.554 0.019 0.000 3.058 60 T HA -0.041 4.308 4.350 -0.001 0.000 0.278 60 T C 0.382 175.082 174.700 0.000 0.000 0.974 60 T CA 0.255 62.362 62.100 0.012 0.000 0.893 60 T CB -0.400 68.483 68.868 0.026 0.000 1.138 60 T HN 0.686 nan 8.240 nan 0.000 0.529 61 T N 0.415 114.956 114.554 -0.022 0.000 3.720 61 T HA -0.162 4.187 4.350 -0.001 0.000 0.381 61 T C -0.087 174.650 174.700 0.061 0.000 0.763 61 T CA 0.935 62.944 62.100 -0.153 0.000 1.957 61 T CB -2.908 65.789 68.868 -0.285 0.000 1.767 61 T HN 0.630 nan 8.240 nan 0.000 0.743 62 T N 0.508 115.204 114.554 0.236 0.000 2.923 62 T HA 0.702 5.052 4.350 -0.001 0.000 0.311 62 T C -0.138 174.681 174.700 0.198 0.000 1.183 62 T CA -0.322 61.909 62.100 0.219 0.000 1.020 62 T CB 2.079 71.005 68.868 0.097 0.000 1.165 62 T HN 1.531 nan 8.240 nan 0.000 0.482 63 V N -0.151 119.834 119.914 0.118 0.000 2.709 63 V HA 1.019 5.139 4.120 -0.001 0.000 0.308 63 V C -0.028 176.067 176.094 0.002 0.000 1.062 63 V CA -0.557 61.756 62.300 0.022 0.000 0.901 63 V CB 1.587 33.361 31.823 -0.081 0.000 1.003 63 V HN 1.056 nan 8.190 nan 0.000 0.425 64 G N 3.089 111.884 108.800 -0.009 0.000 2.348 64 G HA2 0.617 4.576 3.960 -0.001 0.000 0.312 64 G HA3 0.617 4.576 3.960 -0.001 0.000 0.312 64 G C -0.447 174.433 174.900 -0.033 0.000 1.126 64 G CA -0.134 44.955 45.100 -0.019 0.000 0.865 64 G HN 1.975 nan 8.290 nan 0.000 0.474 65 V N 1.702 121.586 119.914 -0.050 0.000 2.444 65 V HA 0.707 4.826 4.120 -0.001 0.000 0.294 65 V C -0.415 175.614 176.094 -0.110 0.000 1.022 65 V CA -1.084 61.172 62.300 -0.073 0.000 0.850 65 V CB 1.017 32.796 31.823 -0.073 0.000 0.992 65 V HN 0.554 nan 8.190 nan 0.000 0.426 66 I N 6.684 127.156 120.570 -0.163 0.000 2.353 66 I HA 0.583 4.752 4.170 -0.001 0.000 0.293 66 I C -0.164 175.752 176.117 -0.335 0.000 0.992 66 I CA -0.281 60.872 61.300 -0.245 0.000 1.268 66 I CB 1.598 39.414 38.000 -0.307 0.000 1.387 66 I HN 0.759 nan 8.210 nan 0.000 0.478 67 I N 7.558 127.940 120.570 -0.314 0.000 2.656 67 I HA 0.390 4.559 4.170 -0.001 0.000 0.292 67 I C -2.203 173.636 176.117 -0.464 0.000 1.144 67 I CA -2.110 58.951 61.300 -0.398 0.000 1.038 67 I CB 2.624 40.455 38.000 -0.283 0.000 1.244 67 I HN 0.298 nan 8.210 nan 0.000 0.420 68 P HA -0.154 nan 4.420 nan 0.000 0.205 68 P C -0.913 176.166 177.300 -0.369 0.000 1.164 68 P CA 1.402 64.193 63.100 -0.515 0.000 0.938 68 P CB 0.089 31.406 31.700 -0.639 0.000 0.777 69 D N -2.518 117.641 120.400 -0.400 0.000 2.863 69 D HA 0.182 4.822 4.640 -0.001 0.000 0.245 69 D C -0.233 176.028 176.300 -0.065 0.000 1.211 69 D CA -0.503 53.404 54.000 -0.155 0.000 0.888 69 D CB 0.461 41.231 40.800 -0.049 0.000 1.483 69 D HN -0.083 nan 8.370 nan 0.000 0.533 70 I N 2.779 123.329 120.570 -0.034 0.000 3.735 70 I HA 0.005 4.175 4.170 -0.001 0.000 0.310 70 I C 0.709 176.858 176.117 0.052 0.000 1.270 70 I CA 0.350 61.667 61.300 0.027 0.000 1.207 70 I CB 0.134 38.133 38.000 -0.002 0.000 1.013 70 I HN 0.315 nan 8.210 nan 0.000 0.452 71 S N 0.499 116.230 115.700 0.051 0.000 2.356 71 S HA -0.063 4.406 4.470 -0.001 0.000 0.219 71 S C 1.025 175.669 174.600 0.074 0.000 1.036 71 S CA 0.059 58.289 58.200 0.050 0.000 0.965 71 S CB -0.467 62.756 63.200 0.039 0.000 0.864 71 S HN 0.591 nan 8.310 nan 0.000 0.471 72 N N 2.793 121.558 118.700 0.108 0.000 2.301 72 N HA -0.107 4.633 4.740 -0.001 0.000 0.267 72 N C 1.028 176.611 175.510 0.122 0.000 1.304 72 N CA 0.070 53.198 53.050 0.130 0.000 0.851 72 N CB 0.157 38.761 38.487 0.196 0.000 1.070 72 N HN 0.048 nan 8.380 nan 0.000 0.483 73 I N 4.211 124.832 120.570 0.085 0.000 2.132 73 I HA -0.374 3.796 4.170 -0.001 0.000 0.238 73 I C 1.972 178.112 176.117 0.038 0.000 1.012 73 I CA 1.727 63.064 61.300 0.062 0.000 1.288 73 I CB -1.146 36.895 38.000 0.068 0.000 0.997 73 I HN 0.639 nan 8.210 nan 0.000 0.402 74 F N 0.733 120.623 119.950 -0.100 0.000 2.091 74 F HA -0.327 4.200 4.527 -0.001 0.000 0.299 74 F C 2.525 178.148 175.800 -0.296 0.000 1.103 74 F CA 1.891 59.759 58.000 -0.220 0.000 1.228 74 F CB -0.586 38.201 39.000 -0.355 0.000 0.984 74 F HN 0.029 nan 8.300 nan 0.000 0.477 75 Y N 0.145 120.445 120.300 -0.000 0.000 2.184 75 Y HA -0.041 4.508 4.550 -0.001 0.000 0.290 75 Y C 2.619 178.434 175.900 -0.141 0.000 1.129 75 Y CA 1.043 59.078 58.100 -0.109 0.000 1.144 75 Y CB -1.422 37.037 38.460 -0.001 0.000 0.995 75 Y HN 0.151 nan 8.280 nan 0.000 0.513 76 A N 0.321 123.171 122.820 0.049 0.000 1.903 76 A HA -0.260 4.060 4.320 -0.001 0.000 0.219 76 A C 2.183 179.743 177.584 -0.041 0.000 1.191 76 A CA 2.184 54.228 52.037 0.012 0.000 0.638 76 A CB -0.545 18.469 19.000 0.023 0.000 0.823 76 A HN 0.390 nan 8.150 nan 0.000 0.451 77 E N -0.613 119.530 120.200 -0.095 0.000 2.047 77 E HA -0.118 4.231 4.350 -0.001 0.000 0.191 77 E C 2.051 178.557 176.600 -0.158 0.000 0.987 77 E CA 0.621 56.971 56.400 -0.085 0.000 0.799 77 E CB -0.537 29.104 29.700 -0.098 0.000 0.752 77 E HN 0.443 nan 8.360 nan 0.000 0.449 78 L N 1.096 122.131 121.223 -0.313 0.000 2.043 78 L HA -0.172 4.168 4.340 -0.001 0.000 0.212 78 L C 2.252 179.006 176.870 -0.193 0.000 1.075 78 L CA 1.916 56.566 54.840 -0.316 0.000 0.752 78 L CB -1.342 40.462 42.059 -0.426 0.000 0.891 78 L HN 0.013 nan 8.230 nan 0.000 0.432 79 A N -0.554 122.194 122.820 -0.120 0.000 1.902 79 A HA -0.248 4.072 4.320 -0.001 0.000 0.217 79 A C 2.353 179.867 177.584 -0.117 0.000 1.181 79 A CA 1.674 53.660 52.037 -0.084 0.000 0.623 79 A CB -0.482 18.499 19.000 -0.031 0.000 0.818 79 A HN 0.386 nan 8.150 nan 0.000 0.443 80 R N 0.241 120.674 120.500 -0.111 0.000 2.081 80 R HA -0.053 4.286 4.340 -0.001 0.000 0.235 80 R C 2.140 178.263 176.300 -0.294 0.000 1.131 80 R CA 1.975 58.018 56.100 -0.096 0.000 0.960 80 R CB -1.559 28.763 30.300 0.036 0.000 0.856 80 R HN 0.370 nan 8.270 nan 0.000 0.436 81 G N 0.451 108.848 108.800 -0.673 0.000 2.462 81 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.220 81 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.220 81 G C 1.542 176.088 174.900 -0.590 0.000 1.121 81 G CA 1.011 45.278 45.100 -1.388 0.000 0.758 81 G HN 0.370 nan 8.290 nan 0.000 0.559 82 I N -0.174 120.194 120.570 -0.336 0.000 2.162 82 I HA -0.095 4.075 4.170 -0.001 0.000 0.238 82 I C 2.736 178.780 176.117 -0.122 0.000 1.076 82 I CA 0.964 62.150 61.300 -0.191 0.000 1.353 82 I CB -0.291 37.627 38.000 -0.136 0.000 1.063 82 I HN 0.084 nan 8.210 nan 0.000 0.408 83 E N 1.333 121.476 120.200 -0.095 0.000 2.065 83 E HA -0.302 4.047 4.350 -0.001 0.000 0.201 83 E C 1.702 178.302 176.600 -0.000 0.000 1.016 83 E CA 2.105 58.487 56.400 -0.030 0.000 0.818 83 E CB -0.322 29.366 29.700 -0.020 0.000 0.749 83 E HN 0.383 nan 8.360 nan 0.000 0.453 84 D N -0.248 120.138 120.400 -0.023 0.000 2.126 84 D HA -0.183 4.457 4.640 -0.001 0.000 0.190 84 D C 1.834 178.181 176.300 0.078 0.000 1.001 84 D CA 1.238 55.262 54.000 0.039 0.000 0.841 84 D CB -0.121 40.722 40.800 0.072 0.000 0.949 84 D HN 0.193 nan 8.370 nan 0.000 0.446 85 I N 0.238 120.837 120.570 0.048 0.000 2.617 85 I HA -0.023 4.146 4.170 -0.001 0.000 0.256 85 I C 2.268 178.517 176.117 0.220 0.000 1.167 85 I CA 0.450 61.836 61.300 0.144 0.000 1.469 85 I CB -1.378 36.648 38.000 0.043 0.000 1.098 85 I HN -0.072 nan 8.210 nan 0.000 0.436 86 A N 0.356 123.244 122.820 0.114 0.000 1.873 86 A HA -0.085 4.235 4.320 -0.001 0.000 0.215 86 A C 1.735 179.476 177.584 0.261 0.000 1.186 86 A CA 1.247 53.386 52.037 0.169 0.000 0.616 86 A CB -0.939 18.115 19.000 0.090 0.000 0.823 86 A HN 0.363 nan 8.150 nan 0.000 0.442 90 K N -0.852 119.621 120.400 0.123 0.000 3.129 90 K HA -0.240 4.080 4.320 -0.001 0.000 0.273 90 K C -1.108 175.452 176.600 -0.066 0.000 1.123 90 K CA 0.878 57.169 56.287 0.006 0.000 0.800 90 K CB -1.923 30.537 32.500 -0.067 0.000 1.238 90 K HN 0.368 nan 8.250 nan 0.000 0.492 91 Y N 0.509 120.856 120.300 0.078 0.000 2.446 91 Y HA 0.345 4.894 4.550 -0.001 0.000 0.338 91 Y C 0.639 176.561 175.900 0.036 0.000 1.055 91 Y CA -0.933 57.202 58.100 0.058 0.000 1.101 91 Y CB 1.479 39.978 38.460 0.065 0.000 1.221 91 Y HN 0.011 nan 8.280 nan 0.000 0.460 92 N N 1.811 120.614 118.700 0.171 0.000 2.443 92 N HA 0.440 5.180 4.740 -0.001 0.000 0.295 92 N C -1.360 174.214 175.510 0.108 0.000 1.076 92 N CA -0.524 52.588 53.050 0.103 0.000 0.919 92 N CB 1.214 39.735 38.487 0.056 0.000 1.176 92 N HN 0.380 nan 8.380 nan 0.000 0.487 93 I N 1.643 122.252 120.570 0.065 0.000 2.577 93 I HA 0.413 4.582 4.170 -0.001 0.000 0.300 93 I C -0.465 175.664 176.117 0.020 0.000 0.990 93 I CA -0.405 60.916 61.300 0.035 0.000 1.283 93 I CB 0.768 38.774 38.000 0.010 0.000 1.411 93 I HN 0.441 nan 8.210 nan 0.000 0.515 94 I N 6.730 127.303 120.570 0.006 0.000 2.534 94 I HA 0.434 4.603 4.170 -0.001 0.000 0.288 94 I C -1.244 174.860 176.117 -0.022 0.000 1.077 94 I CA -0.642 60.656 61.300 -0.005 0.000 1.051 94 I CB 1.851 39.850 38.000 -0.003 0.000 1.234 94 I HN 0.353 nan 8.210 nan 0.000 0.425 95 L N 5.691 126.896 121.223 -0.029 0.000 2.409 95 L HA 0.764 5.103 4.340 -0.001 0.000 0.262 95 L C -1.326 175.513 176.870 -0.051 0.000 0.992 95 L CA -0.036 54.777 54.840 -0.046 0.000 0.817 95 L CB 2.282 44.313 42.059 -0.046 0.000 1.350 95 L HN 0.596 nan 8.230 nan 0.000 0.411 96 S N 2.160 117.818 115.700 -0.071 0.000 2.536 96 S HA 0.556 5.026 4.470 -0.001 0.000 0.271 96 S C -1.353 173.187 174.600 -0.099 0.000 1.134 96 S CA -0.757 57.401 58.200 -0.069 0.000 0.897 96 S CB 1.521 64.688 63.200 -0.056 0.000 1.094 96 S HN 0.808 nan 8.310 nan 0.000 0.473 97 N N 1.770 120.416 118.700 -0.090 0.000 2.488 97 N HA 0.270 5.010 4.740 -0.001 0.000 0.274 97 N C 0.700 176.149 175.510 -0.102 0.000 1.111 97 N CA -0.269 52.709 53.050 -0.120 0.000 0.974 97 N CB 1.354 39.782 38.487 -0.099 0.000 1.089 97 N HN 0.555 nan 8.380 nan 0.000 0.465 98 S N 0.220 115.835 115.700 -0.142 0.000 2.540 98 S HA 0.086 4.555 4.470 -0.001 0.000 0.218 98 S C -0.079 174.472 174.600 -0.082 0.000 0.977 98 S CA -0.387 57.752 58.200 -0.102 0.000 0.918 98 S CB -0.259 62.857 63.200 -0.140 0.000 0.806 98 S HN 0.565 nan 8.310 nan 0.000 0.496 99 D N 1.010 121.349 120.400 -0.101 0.000 2.792 99 D HA -0.197 4.442 4.640 -0.001 0.000 0.231 99 D C 0.402 176.670 176.300 -0.054 0.000 1.160 99 D CA 1.098 55.056 54.000 -0.070 0.000 0.697 99 D CB -1.375 39.404 40.800 -0.035 0.000 1.070 99 D HN 0.456 nan 8.370 nan 0.000 0.426 100 Q N -2.319 117.429 119.800 -0.086 0.000 2.393 100 Q HA -0.292 4.047 4.340 -0.001 0.000 0.235 100 Q C -0.838 175.169 176.000 0.010 0.000 0.823 100 Q CA 1.685 57.459 55.803 -0.047 0.000 1.284 100 Q CB -1.444 27.278 28.738 -0.025 0.000 1.669 100 Q HN 0.855 nan 8.270 nan 0.000 0.597 101 N N -0.886 117.823 118.700 0.014 0.000 2.419 101 N HA 0.269 5.008 4.740 -0.001 0.000 0.277 101 N C 0.920 176.483 175.510 0.088 0.000 1.006 101 N CA -0.286 52.792 53.050 0.047 0.000 0.923 101 N CB 1.196 39.701 38.487 0.029 0.000 1.140 101 N HN 0.022 nan 8.380 nan 0.000 0.488 102 Q N 2.305 122.188 119.800 0.138 0.000 2.248 102 Q HA -0.291 4.048 4.340 -0.001 0.000 0.208 102 Q C 0.338 176.444 176.000 0.177 0.000 0.984 102 Q CA 2.290 58.229 55.803 0.226 0.000 0.875 102 Q CB -0.661 28.175 28.738 0.164 0.000 0.910 102 Q HN 0.879 nan 8.270 nan 0.000 0.433 103 D N 0.789 121.251 120.400 0.104 0.000 2.085 103 D HA -0.155 4.484 4.640 -0.001 0.000 0.199 103 D C 1.965 178.333 176.300 0.113 0.000 0.981 103 D CA 1.439 55.491 54.000 0.087 0.000 0.834 103 D CB -0.465 40.360 40.800 0.042 0.000 0.992 103 D HN 0.331 nan 8.370 nan 0.000 0.457 104 K N 0.401 120.858 120.400 0.095 0.000 2.097 104 K HA -0.184 4.136 4.320 -0.001 0.000 0.206 104 K C 2.077 178.753 176.600 0.127 0.000 1.049 104 K CA 1.333 57.692 56.287 0.119 0.000 0.933 104 K CB -0.010 32.531 32.500 0.068 0.000 0.717 104 K HN 0.228 nan 8.250 nan 0.000 0.442 105 E N 0.369 120.635 120.200 0.110 0.000 2.085 105 E HA -0.200 4.150 4.350 -0.001 0.000 0.194 105 E C 1.944 178.645 176.600 0.167 0.000 0.994 105 E CA 1.248 57.719 56.400 0.117 0.000 0.801 105 E CB -0.043 29.749 29.700 0.152 0.000 0.743 105 E HN 0.331 nan 8.360 nan 0.000 0.453 106 L N 0.032 121.365 121.223 0.183 0.000 2.313 106 L HA -0.085 4.254 4.340 -0.001 0.000 0.214 106 L C 2.462 179.415 176.870 0.138 0.000 1.119 106 L CA 0.485 55.417 54.840 0.155 0.000 0.809 106 L CB -0.345 41.804 42.059 0.150 0.000 0.933 106 L HN 0.187 nan 8.230 nan 0.000 0.449 107 H N 0.945 120.046 119.070 0.052 0.000 2.261 107 H HA -0.147 4.408 4.556 -0.001 0.000 0.301 107 H C 2.189 177.535 175.328 0.031 0.000 1.067 107 H CA 1.760 57.828 56.048 0.032 0.000 1.297 107 H CB -0.354 29.421 29.762 0.022 0.000 1.377 107 H HN 0.050 nan 8.280 nan 0.000 0.492 108 L N -0.421 120.734 121.223 -0.113 0.000 2.010 108 L HA -0.257 4.082 4.340 -0.001 0.000 0.219 108 L C 2.703 179.515 176.870 -0.098 0.000 1.077 108 L CA 1.611 56.355 54.840 -0.160 0.000 0.773 108 L CB -0.679 41.346 42.059 -0.055 0.000 0.892 108 L HN 0.326 nan 8.230 nan 0.000 0.436 109 L N -0.032 121.191 121.223 -0.001 0.000 2.081 109 L HA -0.277 4.063 4.340 -0.001 0.000 0.212 109 L C 2.314 179.171 176.870 -0.023 0.000 1.080 109 L CA 1.874 56.728 54.840 0.023 0.000 0.754 109 L CB -0.640 41.453 42.059 0.058 0.000 0.893 109 L HN 0.320 nan 8.230 nan 0.000 0.433 110 N N -0.489 118.184 118.700 -0.046 0.000 2.109 110 N HA -0.134 4.606 4.740 -0.001 0.000 0.188 110 N C 0.910 176.368 175.510 -0.086 0.000 1.034 110 N CA 0.576 53.597 53.050 -0.048 0.000 0.846 110 N CB -0.639 37.843 38.487 -0.009 0.000 1.010 110 N HN 0.381 nan 8.380 nan 0.000 0.425 114 G N 0.717 109.509 108.800 -0.014 0.000 2.418 114 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.217 114 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.217 114 G C 1.265 176.162 174.900 -0.005 0.000 1.158 114 G CA 1.086 46.181 45.100 -0.008 0.000 0.771 114 G HN 0.052 nan 8.290 nan 0.000 0.545 115 K N -0.097 120.297 120.400 -0.010 0.000 2.442 115 K HA -0.034 4.285 4.320 -0.001 0.000 0.199 115 K C 0.894 177.496 176.600 0.005 0.000 1.044 115 K CA 0.357 56.642 56.287 -0.005 0.000 0.941 115 K CB 0.010 32.504 32.500 -0.010 0.000 0.759 115 K HN 0.216 nan 8.250 nan 0.000 0.472 116 Q N -1.238 118.565 119.800 0.005 0.000 2.481 116 Q HA -0.148 4.192 4.340 -0.001 0.000 0.283 116 Q C -0.109 175.906 176.000 0.024 0.000 1.292 116 Q CA 0.948 56.759 55.803 0.013 0.000 0.819 116 Q CB -3.071 25.675 28.738 0.013 0.000 1.202 116 Q HN 0.339 nan 8.270 nan 0.000 0.446 117 V N -2.764 117.165 119.914 0.024 0.000 3.566 117 V HA 0.107 4.226 4.120 -0.001 0.000 0.301 117 V C 1.172 177.301 176.094 0.058 0.000 1.105 117 V CA 0.672 62.998 62.300 0.042 0.000 1.142 117 V CB 0.649 32.491 31.823 0.031 0.000 1.107 117 V HN 0.086 nan 8.190 nan 0.000 0.481 118 D N 0.279 120.736 120.400 0.096 0.000 2.366 118 D HA 0.445 5.084 4.640 -0.001 0.000 0.205 118 D C 0.572 176.916 176.300 0.073 0.000 1.022 118 D CA 1.481 55.556 54.000 0.123 0.000 0.868 118 D CB 0.713 41.675 40.800 0.269 0.000 0.953 118 D HN 1.131 nan 8.370 nan 0.000 0.514 119 G N -0.627 108.191 108.800 0.031 0.000 2.349 119 G HA2 0.513 4.473 3.960 -0.001 0.000 0.294 119 G HA3 0.513 4.473 3.960 -0.001 0.000 0.294 119 G C -1.831 173.052 174.900 -0.029 0.000 1.380 119 G CA -0.801 44.290 45.100 -0.016 0.000 0.811 119 G HN -0.004 nan 8.290 nan 0.000 0.519 120 I N 0.144 120.690 120.570 -0.039 0.000 2.644 120 I HA 0.397 4.566 4.170 -0.001 0.000 0.291 120 I C -0.773 175.337 176.117 -0.011 0.000 1.180 120 I CA -0.605 60.684 61.300 -0.019 0.000 1.040 120 I CB 2.544 40.551 38.000 0.013 0.000 1.255 120 I HN 0.301 nan 8.210 nan 0.000 0.422 121 I N 5.850 126.412 120.570 -0.013 0.000 2.307 121 I HA 0.294 4.464 4.170 -0.001 0.000 0.289 121 I C -0.455 175.682 176.117 0.034 0.000 1.021 121 I CA -0.272 61.027 61.300 -0.003 0.000 1.224 121 I CB 0.843 38.818 38.000 -0.042 0.000 1.376 121 I HN 0.413 nan 8.210 nan 0.000 0.470 125 G N 1.162 109.961 108.800 -0.002 0.000 3.337 125 G HA2 0.297 4.257 3.960 -0.001 0.000 0.246 125 G HA3 0.297 4.257 3.960 -0.001 0.000 0.246 125 G C -0.021 174.897 174.900 0.030 0.000 1.131 125 G CA 0.007 45.108 45.100 0.002 0.000 0.773 125 G HN 0.674 nan 8.290 nan 0.000 0.544 126 N N 0.287 119.040 118.700 0.088 0.000 3.261 126 N HA 0.010 4.750 4.740 -0.001 0.000 0.227 126 N C -1.550 174.108 175.510 0.247 0.000 1.338 126 N CA -0.247 52.884 53.050 0.134 0.000 0.833 126 N CB 1.359 39.925 38.487 0.131 0.000 1.606 126 N HN -0.194 nan 8.380 nan 0.000 0.649 127 V N 3.402 123.444 119.914 0.215 0.000 2.322 127 V HA 0.239 4.358 4.120 -0.001 0.000 0.258 127 V C 1.149 177.381 176.094 0.231 0.000 1.074 127 V CA -0.362 62.102 62.300 0.273 0.000 0.909 127 V CB 0.216 32.121 31.823 0.136 0.000 1.090 127 V HN 0.681 nan 8.190 nan 0.000 0.486 128 T N 0.724 115.441 114.554 0.272 0.000 2.860 128 T HA 0.171 4.520 4.350 -0.001 0.000 0.299 128 T C 1.058 175.765 174.700 0.012 0.000 1.045 128 T CA -0.321 61.787 62.100 0.013 0.000 1.071 128 T CB 1.210 69.938 68.868 -0.233 0.000 0.985 128 T HN 0.614 nan 8.240 nan 0.000 0.537 129 E N -0.101 120.089 120.200 -0.016 0.000 2.153 129 E HA -0.158 4.192 4.350 -0.001 0.000 0.194 129 E C 2.158 178.739 176.600 -0.032 0.000 0.988 129 E CA 0.866 57.258 56.400 -0.013 0.000 0.811 129 E CB 0.008 29.699 29.700 -0.014 0.000 0.746 129 E HN 0.747 nan 8.360 nan 0.000 0.466 130 E N 0.227 120.381 120.200 -0.076 0.000 2.058 130 E HA -0.234 4.115 4.350 -0.001 0.000 0.194 130 E C 1.874 178.440 176.600 -0.056 0.000 0.997 130 E CA 1.220 57.563 56.400 -0.095 0.000 0.801 130 E CB -0.021 29.577 29.700 -0.170 0.000 0.746 130 E HN 0.410 nan 8.360 nan 0.000 0.450 131 H N 0.340 119.370 119.070 -0.067 0.000 2.251 131 H HA -0.130 4.426 4.556 -0.001 0.000 0.294 131 H C 2.469 177.693 175.328 -0.173 0.000 1.078 131 H CA 1.667 57.635 56.048 -0.134 0.000 1.246 131 H CB -0.784 28.891 29.762 -0.145 0.000 1.358 131 H HN 0.031 nan 8.280 nan 0.000 0.488 132 V N 1.552 121.473 119.914 0.011 0.000 2.250 132 V HA -0.318 3.802 4.120 -0.001 0.000 0.250 132 V C 2.355 178.415 176.094 -0.058 0.000 1.060 132 V CA 2.554 64.822 62.300 -0.053 0.000 1.030 132 V CB -0.783 31.024 31.823 -0.026 0.000 0.643 132 V HN 0.648 nan 8.190 nan 0.000 0.445 133 E N 0.216 120.393 120.200 -0.037 0.000 2.409 133 E HA -0.245 4.105 4.350 -0.001 0.000 0.198 133 E C 1.887 178.463 176.600 -0.040 0.000 1.024 133 E CA 1.198 57.576 56.400 -0.036 0.000 0.861 133 E CB -0.193 29.491 29.700 -0.027 0.000 0.788 133 E HN 0.589 nan 8.360 nan 0.000 0.521 134 E N 0.694 120.868 120.200 -0.044 0.000 2.170 134 E HA -0.033 4.316 4.350 -0.001 0.000 0.191 134 E C 1.752 178.306 176.600 -0.077 0.000 0.981 134 E CA 0.502 56.876 56.400 -0.043 0.000 0.830 134 E CB 0.041 29.734 29.700 -0.012 0.000 0.775 134 E HN 0.239 nan 8.360 nan 0.000 0.470 135 L N 0.236 121.385 121.223 -0.123 0.000 2.179 135 L HA 0.033 4.373 4.340 -0.001 0.000 0.208 135 L C 1.898 178.707 176.870 -0.102 0.000 1.096 135 L CA 1.121 55.872 54.840 -0.148 0.000 0.779 135 L CB -0.843 41.079 42.059 -0.228 0.000 0.922 135 L HN 0.062 nan 8.230 nan 0.000 0.443 136 K N 0.080 120.430 120.400 -0.083 0.000 2.360 136 K HA -0.113 4.207 4.320 -0.001 0.000 0.201 136 K C 1.408 177.978 176.600 -0.049 0.000 1.046 136 K CA 0.703 56.952 56.287 -0.064 0.000 0.945 136 K CB 0.053 32.523 32.500 -0.050 0.000 0.750 136 K HN -0.040 nan 8.250 nan 0.000 0.464 137 K N 0.224 120.597 120.400 -0.046 0.000 2.469 137 K HA 0.114 4.433 4.320 -0.001 0.000 0.201 137 K C 0.037 176.618 176.600 -0.032 0.000 1.028 137 K CA 0.039 56.307 56.287 -0.032 0.000 1.170 137 K CB 0.294 32.779 32.500 -0.025 0.000 0.874 137 K HN -0.037 nan 8.250 nan 0.000 0.507 138 S N 1.527 117.201 115.700 -0.043 0.000 2.545 138 S HA 0.218 4.687 4.470 -0.001 0.000 0.275 138 S C -1.632 172.951 174.600 -0.028 0.000 1.299 138 S CA -1.249 56.928 58.200 -0.038 0.000 1.048 138 S CB 1.092 64.260 63.200 -0.054 0.000 0.938 138 S HN -0.051 nan 8.310 nan 0.000 0.496 139 P HA -0.002 nan 4.420 nan 0.000 0.216 139 P C 0.085 177.382 177.300 -0.006 0.000 1.153 139 P CA 0.636 63.731 63.100 -0.007 0.000 0.844 139 P CB -0.103 31.596 31.700 -0.000 0.000 0.787 140 V N -5.882 114.028 119.914 -0.008 0.000 2.834 140 V HA 0.555 4.674 4.120 -0.001 0.000 0.313 140 V C -2.607 173.468 176.094 -0.031 0.000 1.060 140 V CA -3.146 59.151 62.300 -0.004 0.000 0.989 140 V CB 0.412 32.242 31.823 0.012 0.000 1.041 140 V HN -0.215 nan 8.190 nan 0.000 0.459 141 P HA 0.130 nan 4.420 nan 0.000 0.272 141 P C -0.846 176.383 177.300 -0.119 0.000 1.210 141 P CA 0.319 63.356 63.100 -0.106 0.000 0.789 141 P CB 0.280 31.943 31.700 -0.062 0.000 0.849 142 V N 1.289 121.090 119.914 -0.187 0.000 2.737 142 V HA 0.378 4.497 4.120 -0.001 0.000 0.298 142 V C -0.726 175.270 176.094 -0.163 0.000 1.163 142 V CA -0.522 61.697 62.300 -0.134 0.000 0.925 142 V CB 2.267 34.017 31.823 -0.121 0.000 1.037 142 V HN 0.416 nan 8.190 nan 0.000 0.433 143 V N 6.663 126.523 119.914 -0.090 0.000 2.577 143 V HA 0.688 4.807 4.120 -0.001 0.000 0.303 143 V C -0.683 175.423 176.094 0.020 0.000 1.042 143 V CA -0.375 61.887 62.300 -0.062 0.000 0.872 143 V CB 1.806 33.597 31.823 -0.053 0.000 0.998 143 V HN 0.737 nan 8.190 nan 0.000 0.423 144 L N 5.519 126.773 121.223 0.051 0.000 2.454 144 L HA 0.977 5.316 4.340 -0.001 0.000 0.256 144 L C 0.401 177.322 176.870 0.086 0.000 1.136 144 L CA -0.276 54.633 54.840 0.115 0.000 0.804 144 L CB 1.039 43.191 42.059 0.155 0.000 1.181 144 L HN 0.853 nan 8.230 nan 0.000 0.469 145 A N 0.386 123.265 122.820 0.099 0.000 2.515 145 A HA 0.687 5.007 4.320 -0.001 0.000 0.298 145 A C 0.214 177.893 177.584 0.158 0.000 1.059 145 A CA -0.222 51.877 52.037 0.103 0.000 0.698 145 A CB 1.435 20.475 19.000 0.066 0.000 1.289 145 A HN 1.329 nan 8.150 nan 0.000 0.404 146 A N 0.712 123.652 122.820 0.200 0.000 2.550 146 A HA 0.056 4.375 4.320 -0.001 0.000 0.298 146 A C 0.425 178.113 177.584 0.173 0.000 1.485 146 A CA 1.514 53.709 52.037 0.263 0.000 0.780 146 A CB -2.096 17.154 19.000 0.417 0.000 1.045 146 A HN 1.822 nan 8.150 nan 0.000 0.423 147 S N -1.220 114.565 115.700 0.143 0.000 2.546 147 S HA 0.629 5.099 4.470 -0.001 0.000 0.272 147 S C -0.492 174.163 174.600 0.093 0.000 1.140 147 S CA -0.417 57.843 58.200 0.101 0.000 0.920 147 S CB 1.291 64.574 63.200 0.138 0.000 1.083 147 S HN 0.900 nan 8.310 nan 0.000 0.476 148 I N 1.613 122.213 120.570 0.048 0.000 2.297 148 I HA 0.587 4.756 4.170 -0.001 0.000 0.291 148 I C 0.014 176.166 176.117 0.058 0.000 1.033 148 I CA -0.724 60.604 61.300 0.047 0.000 1.253 148 I CB 0.272 38.265 38.000 -0.012 0.000 1.396 148 I HN 0.502 nan 8.210 nan 0.000 0.476 149 E N 4.436 124.673 120.200 0.062 0.000 2.101 149 E HA 0.436 4.786 4.350 -0.001 0.000 0.260 149 E C 0.355 176.982 176.600 0.046 0.000 0.897 149 E CA -0.407 56.024 56.400 0.051 0.000 0.744 149 E CB 1.068 30.790 29.700 0.037 0.000 1.140 149 E HN 0.551 nan 8.360 nan 0.000 0.419 150 S N 2.600 118.328 115.700 0.047 0.000 2.435 150 S HA -0.333 4.136 4.470 -0.001 0.000 0.250 150 S C 1.726 176.348 174.600 0.038 0.000 1.065 150 S CA 2.391 60.618 58.200 0.046 0.000 1.243 150 S CB -1.038 62.190 63.200 0.046 0.000 1.158 150 S HN 0.824 nan 8.310 nan 0.000 0.430 151 T N 0.363 114.935 114.554 0.029 0.000 3.219 151 T HA -0.034 4.316 4.350 -0.001 0.000 0.264 151 T C 0.296 175.008 174.700 0.020 0.000 1.178 151 T CA 0.994 63.107 62.100 0.022 0.000 1.057 151 T CB -1.200 67.677 68.868 0.014 0.000 0.919 151 T HN 0.433 nan 8.240 nan 0.000 0.545 152 N N 0.528 119.243 118.700 0.024 0.000 2.701 152 N HA -0.208 4.531 4.740 -0.001 0.000 0.250 152 N C 0.662 176.180 175.510 0.012 0.000 1.046 152 N CA 0.999 54.063 53.050 0.023 0.000 0.733 152 N CB -1.139 37.365 38.487 0.028 0.000 0.973 152 N HN 0.657 nan 8.380 nan 0.000 0.541 153 Q N -0.587 119.214 119.800 0.002 0.000 2.163 153 Q HA 0.073 4.413 4.340 -0.001 0.000 0.198 153 Q C 0.173 176.156 176.000 -0.029 0.000 0.954 153 Q CA 0.784 56.580 55.803 -0.011 0.000 0.851 153 Q CB 0.360 29.089 28.738 -0.015 0.000 0.928 153 Q HN 0.614 nan 8.270 nan 0.000 0.459 154 I N -1.339 119.208 120.570 -0.039 0.000 2.493 154 I HA 0.451 4.621 4.170 -0.001 0.000 0.298 154 I C -2.565 173.521 176.117 -0.052 0.000 0.998 154 I CA -3.605 57.653 61.300 -0.071 0.000 1.137 154 I CB 0.510 38.452 38.000 -0.098 0.000 1.310 154 I HN -0.190 nan 8.210 nan 0.000 0.445 155 P HA 0.201 nan 4.420 nan 0.000 0.261 155 P C -0.559 176.736 177.300 -0.008 0.000 1.203 155 P CA 0.245 63.323 63.100 -0.036 0.000 0.767 155 P CB 0.301 31.929 31.700 -0.120 0.000 0.785 156 S N 2.324 118.044 115.700 0.033 0.000 2.806 156 S HA 0.807 5.277 4.470 -0.001 0.000 0.306 156 S C -0.701 173.935 174.600 0.061 0.000 1.167 156 S CA -0.827 57.401 58.200 0.048 0.000 0.847 156 S CB 1.724 64.959 63.200 0.059 0.000 1.216 156 S HN 0.352 nan 8.310 nan 0.000 0.532 157 V N -0.471 119.484 119.914 0.069 0.000 2.711 157 V HA 0.838 4.957 4.120 -0.001 0.000 0.304 157 V C -0.667 175.481 176.094 0.090 0.000 1.097 157 V CA 0.710 63.050 62.300 0.067 0.000 0.906 157 V CB 1.029 32.884 31.823 0.053 0.000 1.015 157 V HN 1.368 nan 8.190 nan 0.000 0.427 158 T N 5.507 120.111 114.554 0.084 0.000 2.606 158 T HA 0.712 5.062 4.350 -0.001 0.000 0.280 158 T C -1.808 172.889 174.700 -0.006 0.000 1.074 158 T CA -0.390 61.777 62.100 0.113 0.000 1.140 158 T CB 1.497 70.487 68.868 0.204 0.000 1.631 158 T HN 0.738 nan 8.240 nan 0.000 0.464 159 I N 2.097 122.554 120.570 -0.188 0.000 2.730 159 I HA 0.379 4.548 4.170 -0.001 0.000 0.298 159 I C -0.642 175.101 176.117 -0.623 0.000 1.089 159 I CA -0.853 60.167 61.300 -0.466 0.000 1.041 159 I CB 1.791 39.419 38.000 -0.620 0.000 1.235 159 I HN 0.715 nan 8.210 nan 0.000 0.423 160 D N 4.449 124.578 120.400 -0.452 0.000 2.367 160 D HA 0.019 4.658 4.640 -0.001 0.000 0.255 160 D C 0.511 176.606 176.300 -0.342 0.000 1.300 160 D CA 0.373 54.210 54.000 -0.272 0.000 0.959 160 D CB 0.409 41.107 40.800 -0.169 0.000 1.064 160 D HN 0.311 nan 8.370 nan 0.000 0.509 161 Y N 2.382 122.683 120.300 0.003 0.000 2.114 161 Y HA -0.130 4.419 4.550 -0.001 0.000 0.284 161 Y C 2.452 178.438 175.900 0.142 0.000 1.119 161 Y CA 1.017 59.166 58.100 0.082 0.000 1.108 161 Y CB -0.278 38.199 38.460 0.028 0.000 0.995 161 Y HN 0.433 nan 8.280 nan 0.000 0.491 162 E N 0.032 120.396 120.200 0.273 0.000 2.149 162 E HA -0.374 3.975 4.350 -0.001 0.000 0.215 162 E C 2.177 178.928 176.600 0.253 0.000 1.055 162 E CA 2.052 58.599 56.400 0.246 0.000 0.870 162 E CB -0.034 29.774 29.700 0.181 0.000 0.764 162 E HN 0.424 nan 8.360 nan 0.000 0.463 163 Q N -0.324 119.572 119.800 0.161 0.000 2.002 163 Q HA -0.188 4.151 4.340 -0.001 0.000 0.204 163 Q C 2.241 178.403 176.000 0.270 0.000 0.988 163 Q CA 1.546 57.453 55.803 0.173 0.000 0.843 163 Q CB -0.850 27.953 28.738 0.108 0.000 0.908 163 Q HN 0.419 nan 8.270 nan 0.000 0.420 164 A N 1.086 124.014 122.820 0.181 0.000 1.971 164 A HA -0.236 4.083 4.320 -0.001 0.000 0.222 164 A C 2.270 180.014 177.584 0.268 0.000 1.182 164 A CA 2.583 54.764 52.037 0.241 0.000 0.649 164 A CB -0.726 18.400 19.000 0.209 0.000 0.818 164 A HN 0.419 nan 8.150 nan 0.000 0.458 165 A N -2.094 120.961 122.820 0.392 0.000 1.975 165 A HA 0.213 4.532 4.320 -0.001 0.000 0.215 165 A C 1.945 179.477 177.584 -0.087 0.000 1.170 165 A CA 1.153 53.337 52.037 0.244 0.000 0.656 165 A CB -0.536 18.735 19.000 0.452 0.000 0.821 165 A HN 0.599 nan 8.150 nan 0.000 0.449 166 F N 1.826 121.752 119.950 -0.041 0.000 2.051 166 F HA -0.188 4.338 4.527 -0.001 0.000 0.296 166 F C 1.734 177.465 175.800 -0.115 0.000 1.122 166 F CA 2.224 60.175 58.000 -0.080 0.000 1.201 166 F CB -0.248 38.749 39.000 -0.004 0.000 0.978 166 F HN 0.275 nan 8.300 nan 0.000 0.472 167 D N 0.405 121.003 120.400 0.329 0.000 2.265 167 D HA -0.157 4.483 4.640 -0.001 0.000 0.208 167 D C 2.114 178.402 176.300 -0.020 0.000 0.977 167 D CA 1.243 55.351 54.000 0.181 0.000 0.871 167 D CB -0.467 40.422 40.800 0.148 0.000 0.925 167 D HN 0.428 nan 8.370 nan 0.000 0.485 168 A N 0.325 123.049 122.820 -0.160 0.000 2.123 168 A HA 0.060 4.380 4.320 -0.001 0.000 0.214 168 A C 2.352 179.706 177.584 -0.382 0.000 1.152 168 A CA 0.296 52.162 52.037 -0.285 0.000 0.728 168 A CB 0.107 18.866 19.000 -0.402 0.000 0.814 168 A HN 0.126 nan 8.150 nan 0.000 0.464 169 V N -0.869 118.770 119.914 -0.457 0.000 2.492 169 V HA -0.125 3.995 4.120 -0.001 0.000 0.241 169 V C 2.476 178.404 176.094 -0.276 0.000 1.041 169 V CA 1.136 63.175 62.300 -0.436 0.000 1.057 169 V CB -0.646 30.832 31.823 -0.574 0.000 0.711 169 V HN 0.427 nan 8.190 nan 0.000 0.468 170 Q N 0.448 120.077 119.800 -0.285 0.000 2.082 170 Q HA -0.291 4.048 4.340 -0.001 0.000 0.211 170 Q C 2.533 178.499 176.000 -0.058 0.000 1.002 170 Q CA 2.379 58.084 55.803 -0.163 0.000 0.868 170 Q CB -0.960 27.734 28.738 -0.073 0.000 0.931 170 Q HN 0.615 nan 8.270 nan 0.000 0.414 171 S N 0.300 115.997 115.700 -0.004 0.000 2.412 171 S HA -0.230 4.240 4.470 -0.001 0.000 0.246 171 S C 2.056 176.704 174.600 0.080 0.000 1.073 171 S CA 1.897 60.151 58.200 0.089 0.000 1.186 171 S CB -0.389 62.945 63.200 0.224 0.000 1.084 171 S HN 0.363 nan 8.310 nan 0.000 0.434 172 L N 1.020 122.279 121.223 0.060 0.000 1.976 172 L HA -0.098 4.242 4.340 -0.001 0.000 0.209 172 L C 2.617 179.583 176.870 0.160 0.000 1.071 172 L CA 1.159 56.086 54.840 0.145 0.000 0.746 172 L CB -0.753 41.303 42.059 -0.006 0.000 0.890 172 L HN 0.343 nan 8.230 nan 0.000 0.432 173 I N 0.525 121.108 120.570 0.022 0.000 2.074 173 I HA -0.379 3.790 4.170 -0.001 0.000 0.238 173 I C 2.079 178.196 176.117 0.001 0.000 1.037 173 I CA 1.903 63.198 61.300 -0.008 0.000 1.301 173 I CB -1.279 36.664 38.000 -0.095 0.000 1.016 173 I HN 0.376 nan 8.210 nan 0.000 0.400 174 D N 0.590 120.983 120.400 -0.011 0.000 2.389 174 D HA -0.100 4.539 4.640 -0.001 0.000 0.221 174 D C 1.943 178.227 176.300 -0.027 0.000 0.974 174 D CA 0.822 54.810 54.000 -0.019 0.000 0.923 174 D CB -0.039 40.750 40.800 -0.019 0.000 0.892 174 D HN 0.306 nan 8.370 nan 0.000 0.518 175 S N -1.302 114.388 115.700 -0.015 0.000 2.540 175 S HA 0.330 4.800 4.470 -0.001 0.000 0.218 175 S C 1.504 175.978 174.600 -0.209 0.000 0.977 175 S CA 0.349 58.502 58.200 -0.079 0.000 0.918 175 S CB 1.325 64.514 63.200 -0.019 0.000 0.806 175 S HN 0.414 nan 8.310 nan 0.000 0.496 176 G N 1.575 110.258 108.800 -0.195 0.000 2.159 176 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.170 176 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.170 176 G C -0.370 174.373 174.900 -0.262 0.000 1.007 176 G CA -0.679 44.291 45.100 -0.217 0.000 0.672 176 G HN 0.495 nan 8.290 nan 0.000 0.507 177 H N 0.623 119.691 119.070 -0.002 0.000 2.562 177 H HA 0.416 4.971 4.556 -0.001 0.000 0.314 177 H C 1.023 176.355 175.328 0.007 0.000 1.079 177 H CA 0.324 56.377 56.048 0.008 0.000 1.349 177 H CB 1.490 31.256 29.762 0.006 0.000 1.432 177 H HN 0.396 nan 8.280 nan 0.000 0.479 178 K N 1.474 121.963 120.400 0.149 0.000 2.350 178 K HA 0.116 4.436 4.320 -0.001 0.000 0.196 178 K C -0.056 176.628 176.600 0.141 0.000 1.084 178 K CA 0.206 56.553 56.287 0.100 0.000 0.967 178 K CB 0.851 33.394 32.500 0.071 0.000 0.950 178 K HN 0.308 nan 8.250 nan 0.000 0.512 179 N N 2.460 121.284 118.700 0.206 0.000 2.776 179 N HA 0.192 4.931 4.740 -0.001 0.000 0.245 179 N C -0.992 174.671 175.510 0.255 0.000 1.121 179 N CA -0.236 53.025 53.050 0.352 0.000 0.852 179 N CB 1.332 40.083 38.487 0.440 0.000 1.142 179 N HN 0.146 nan 8.380 nan 0.000 0.514 180 I N -1.034 119.675 120.570 0.232 0.000 2.378 180 I HA 0.763 4.933 4.170 -0.001 0.000 0.291 180 I C 0.015 176.299 176.117 0.278 0.000 0.992 180 I CA -1.153 60.220 61.300 0.121 0.000 1.154 180 I CB 1.070 39.095 38.000 0.042 0.000 1.315 180 I HN 0.067 nan 8.210 nan 0.000 0.448 181 A N 6.520 129.386 122.820 0.078 0.000 2.269 181 A HA 0.708 5.027 4.320 -0.001 0.000 0.319 181 A C -1.127 176.625 177.584 0.280 0.000 1.110 181 A CA -0.651 51.444 52.037 0.096 0.000 0.847 181 A CB 1.272 20.104 19.000 -0.280 0.000 1.161 181 A HN 0.826 nan 8.150 nan 0.000 0.497 182 F N 1.705 121.596 119.950 -0.098 0.000 2.444 182 F HA 0.574 5.100 4.527 -0.001 0.000 0.342 182 F C -1.047 174.646 175.800 -0.179 0.000 1.121 182 F CA -0.887 57.027 58.000 -0.142 0.000 0.997 182 F CB 1.520 40.197 39.000 -0.538 0.000 1.130 182 F HN 0.305 nan 8.300 nan 0.000 0.454 183 V N 5.772 125.785 119.914 0.165 0.000 2.407 183 V HA 0.346 4.466 4.120 -0.001 0.000 0.291 183 V C -0.272 175.625 176.094 -0.329 0.000 1.018 183 V CA -0.235 61.968 62.300 -0.161 0.000 0.842 183 V CB 1.410 33.183 31.823 -0.084 0.000 0.996 183 V HN 0.837 nan 8.190 nan 0.000 0.426 184 S N 4.329 119.654 115.700 -0.624 0.000 2.900 184 S HA 0.914 5.383 4.470 -0.001 0.000 0.320 184 S C 0.101 174.390 174.600 -0.519 0.000 1.130 184 S CA 0.021 57.849 58.200 -0.621 0.000 0.863 184 S CB 1.846 64.410 63.200 -1.061 0.000 1.295 184 S HN 0.905 nan 8.310 nan 0.000 0.596 185 G N -0.229 108.241 108.800 -0.550 0.000 2.613 185 G HA2 0.499 4.458 3.960 -0.001 0.000 0.303 185 G HA3 0.499 4.458 3.960 -0.001 0.000 0.303 185 G C -0.646 173.926 174.900 -0.546 0.000 1.312 185 G CA -0.608 43.958 45.100 -0.891 0.000 1.036 185 G HN 0.920 nan 8.290 nan 0.000 0.513 186 T N 1.309 115.568 114.554 -0.492 0.000 2.276 186 T HA -0.131 4.219 4.350 -0.001 0.000 0.202 186 T C 1.790 176.403 174.700 -0.145 0.000 1.117 186 T CA 0.320 62.287 62.100 -0.221 0.000 1.808 186 T CB -0.318 68.500 68.868 -0.084 0.000 1.045 186 T HN 0.359 nan 8.240 nan 0.000 0.441 187 L N 2.339 123.473 121.223 -0.148 0.000 2.261 187 L HA -0.131 4.208 4.340 -0.001 0.000 0.216 187 L C 2.607 179.505 176.870 0.047 0.000 1.114 187 L CA 1.367 56.155 54.840 -0.088 0.000 0.777 187 L CB -0.324 41.667 42.059 -0.112 0.000 0.910 187 L HN 0.669 nan 8.230 nan 0.000 0.440 188 E N -0.168 120.056 120.200 0.040 0.000 2.285 188 E HA -0.054 4.295 4.350 -0.001 0.000 0.194 188 E C 0.281 177.055 176.600 0.291 0.000 0.997 188 E CA 0.132 56.598 56.400 0.110 0.000 0.845 188 E CB 0.173 29.888 29.700 0.026 0.000 0.782 188 E HN 0.548 nan 8.360 nan 0.000 0.491 189 E N 1.111 121.399 120.200 0.147 0.000 2.360 189 E HA 0.002 4.351 4.350 -0.001 0.000 0.269 189 E C -1.951 174.534 176.600 -0.191 0.000 1.022 189 E CA -1.672 54.761 56.400 0.055 0.000 0.887 189 E CB 0.882 30.591 29.700 0.015 0.000 0.990 189 E HN -0.064 nan 8.360 nan 0.000 0.426 190 P HA -0.184 nan 4.420 nan 0.000 0.218 190 P C 0.899 177.899 177.300 -0.500 0.000 1.146 190 P CA 1.143 63.837 63.100 -0.676 0.000 0.813 190 P CB 0.150 31.726 31.700 -0.208 0.000 0.778 191 I N -1.111 119.251 120.570 -0.347 0.000 2.264 191 I HA -0.290 3.879 4.170 -0.001 0.000 0.248 191 I C 1.788 177.715 176.117 -0.317 0.000 1.111 191 I CA 1.766 62.833 61.300 -0.387 0.000 1.382 191 I CB -0.540 37.249 38.000 -0.352 0.000 1.060 191 I HN 0.110 nan 8.210 nan 0.000 0.418 192 N N -0.855 117.697 118.700 -0.246 0.000 2.591 192 N HA -0.079 4.660 4.740 -0.001 0.000 0.200 192 N C 1.860 177.348 175.510 -0.038 0.000 1.040 192 N CA 0.627 53.612 53.050 -0.108 0.000 0.911 192 N CB -0.188 38.224 38.487 -0.124 0.000 1.259 192 N HN 0.409 nan 8.380 nan 0.000 0.438 193 H N 1.091 120.158 119.070 -0.005 0.000 2.421 193 H HA 0.163 4.719 4.556 -0.001 0.000 0.298 193 H C 1.644 177.003 175.328 0.051 0.000 1.087 193 H CA 1.656 57.716 56.048 0.019 0.000 1.330 193 H CB -0.330 29.428 29.762 -0.008 0.000 1.388 193 H HN 0.216 nan 8.280 nan 0.000 0.526 194 A N -0.691 122.015 122.820 -0.190 0.000 2.147 194 A HA 0.224 4.543 4.320 -0.001 0.000 0.211 194 A C 1.659 179.274 177.584 0.052 0.000 1.160 194 A CA 0.790 52.855 52.037 0.046 0.000 0.781 194 A CB 0.163 19.120 19.000 -0.073 0.000 0.842 194 A HN 0.337 nan 8.150 nan 0.000 0.475 195 K N -1.112 119.304 120.400 0.026 0.000 2.606 195 K HA 0.262 4.582 4.320 -0.001 0.000 0.199 195 K C 1.591 178.312 176.600 0.201 0.000 1.403 195 K CA 0.663 57.019 56.287 0.116 0.000 1.011 195 K CB 0.075 32.641 32.500 0.110 0.000 1.623 195 K HN 0.159 nan 8.250 nan 0.000 0.512 196 K N 0.723 121.242 120.400 0.198 0.000 2.103 196 K HA -0.006 4.313 4.320 -0.001 0.000 0.204 196 K C 1.804 178.718 176.600 0.523 0.000 1.052 196 K CA 1.220 57.728 56.287 0.369 0.000 0.945 196 K CB 0.004 32.738 32.500 0.389 0.000 0.722 196 K HN -0.108 nan 8.250 nan 0.000 0.443 197 V N 2.087 122.278 119.914 0.462 0.000 2.237 197 V HA -0.249 3.870 4.120 -0.001 0.000 0.245 197 V C 1.887 178.215 176.094 0.389 0.000 1.046 197 V CA 1.677 64.270 62.300 0.489 0.000 1.007 197 V CB -0.458 31.543 31.823 0.296 0.000 0.638 197 V HN 0.276 nan 8.190 nan 0.000 0.445 198 K N 0.400 120.971 120.400 0.285 0.000 2.444 198 K HA -0.164 4.156 4.320 -0.001 0.000 0.200 198 K C 1.943 178.692 176.600 0.249 0.000 1.045 198 K CA 1.283 57.712 56.287 0.238 0.000 0.934 198 K CB -0.456 32.161 32.500 0.194 0.000 0.756 198 K HN 0.627 nan 8.250 nan 0.000 0.477 199 G N 0.436 109.401 108.800 0.276 0.000 2.564 199 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.212 199 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.212 199 G C 1.281 176.239 174.900 0.098 0.000 1.199 199 G CA 0.244 45.488 45.100 0.240 0.000 0.832 199 G HN 0.266 nan 8.290 nan 0.000 0.565 200 Y N 1.903 122.181 120.300 -0.037 0.000 2.002 200 Y HA -0.295 4.254 4.550 -0.001 0.000 0.268 200 Y C 2.821 178.683 175.900 -0.063 0.000 1.177 200 Y CA 2.782 60.791 58.100 -0.151 0.000 1.111 200 Y CB -0.279 38.130 38.460 -0.085 0.000 0.952 200 Y HN 0.113 nan 8.280 nan 0.000 0.491 201 K N -0.080 120.454 120.400 0.224 0.000 1.987 201 K HA -0.294 4.026 4.320 -0.001 0.000 0.216 201 K C 2.317 178.908 176.600 -0.015 0.000 1.051 201 K CA 1.935 58.292 56.287 0.117 0.000 0.942 201 K CB -0.506 32.150 32.500 0.260 0.000 0.722 201 K HN 0.346 nan 8.250 nan 0.000 0.444 202 R N 0.961 121.505 120.500 0.073 0.000 2.140 202 R HA -0.252 4.087 4.340 -0.001 0.000 0.250 202 R C 2.200 178.488 176.300 -0.019 0.000 1.150 202 R CA 1.839 58.007 56.100 0.113 0.000 0.966 202 R CB -0.368 30.101 30.300 0.282 0.000 0.869 202 R HN 0.293 nan 8.270 nan 0.000 0.445 203 A N 0.912 123.529 122.820 -0.338 0.000 1.902 203 A HA -0.115 4.205 4.320 -0.001 0.000 0.217 203 A C 2.260 179.599 177.584 -0.407 0.000 1.181 203 A CA 1.329 52.916 52.037 -0.749 0.000 0.623 203 A CB -0.491 17.902 19.000 -1.012 0.000 0.818 203 A HN 0.390 nan 8.150 nan 0.000 0.443 204 L N -0.163 120.845 121.223 -0.358 0.000 2.093 204 L HA -0.143 4.196 4.340 -0.001 0.000 0.208 204 L C 2.948 179.739 176.870 -0.132 0.000 1.085 204 L CA 1.836 56.516 54.840 -0.265 0.000 0.755 204 L CB -0.611 41.250 42.059 -0.330 0.000 0.904 204 L HN 0.691 nan 8.230 nan 0.000 0.435 205 T N -4.279 110.227 114.554 -0.080 0.000 3.043 205 T HA -0.110 4.239 4.350 -0.001 0.000 0.263 205 T C 1.535 176.229 174.700 -0.010 0.000 1.094 205 T CA 0.651 62.737 62.100 -0.023 0.000 1.127 205 T CB 0.140 69.016 68.868 0.014 0.000 0.905 205 T HN 0.187 nan 8.240 nan 0.000 0.490 206 E N 1.678 121.869 120.200 -0.015 0.000 2.001 206 E HA -0.016 4.333 4.350 -0.001 0.000 0.195 206 E C 1.757 178.354 176.600 -0.006 0.000 1.002 206 E CA 1.140 57.555 56.400 0.026 0.000 0.819 206 E CB -0.412 29.334 29.700 0.077 0.000 0.769 206 E HN 0.384 nan 8.360 nan 0.000 0.454 207 S N -0.267 115.405 115.700 -0.048 0.000 2.942 207 S HA 0.132 4.601 4.470 -0.001 0.000 0.244 207 S C 0.493 175.071 174.600 -0.037 0.000 1.011 207 S CA 0.498 58.673 58.200 -0.042 0.000 1.102 207 S CB -0.761 62.401 63.200 -0.065 0.000 0.812 207 S HN 0.567 nan 8.310 nan 0.000 0.486 208 G N 1.697 110.481 108.800 -0.027 0.000 2.467 208 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.302 208 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.302 208 G C 0.035 174.921 174.900 -0.024 0.000 0.930 208 G CA 0.295 45.384 45.100 -0.019 0.000 1.008 208 G HN 0.606 nan 8.290 nan 0.000 0.512 209 L N 0.116 121.315 121.223 -0.039 0.000 2.589 209 L HA 0.263 4.603 4.340 -0.001 0.000 0.244 209 L C -1.803 175.049 176.870 -0.030 0.000 1.159 209 L CA -2.042 52.780 54.840 -0.030 0.000 1.074 209 L CB 0.647 42.686 42.059 -0.034 0.000 1.391 209 L HN -0.106 nan 8.230 nan 0.000 0.423 210 P HA -0.193 nan 4.420 nan 0.000 0.267 210 P C -0.288 177.013 177.300 0.003 0.000 1.145 210 P CA 0.424 63.519 63.100 -0.008 0.000 0.753 210 P CB 0.292 31.985 31.700 -0.012 0.000 0.748 211 V N 2.075 122.015 119.914 0.044 0.000 2.385 211 V HA 0.479 4.598 4.120 -0.001 0.000 0.269 211 V C 0.283 176.419 176.094 0.070 0.000 1.043 211 V CA -0.675 61.699 62.300 0.123 0.000 0.906 211 V CB 0.895 32.856 31.823 0.230 0.000 0.995 211 V HN 0.433 nan 8.190 nan 0.000 0.467 212 R N 3.098 123.599 120.500 0.003 0.000 2.229 212 R HA 0.399 4.738 4.340 -0.001 0.000 0.332 212 R C -0.100 176.219 176.300 0.031 0.000 0.989 212 R CA -0.513 55.551 56.100 -0.061 0.000 0.842 212 R CB 0.662 30.812 30.300 -0.249 0.000 1.119 212 R HN 0.746 nan 8.270 nan 0.000 0.456 213 D N 1.874 122.300 120.400 0.043 0.000 2.397 213 D HA -0.177 4.462 4.640 -0.001 0.000 0.219 213 D C 1.034 177.369 176.300 0.057 0.000 0.975 213 D CA 1.633 55.663 54.000 0.050 0.000 0.940 213 D CB 0.211 41.027 40.800 0.027 0.000 0.884 213 D HN 0.690 nan 8.370 nan 0.000 0.505 214 S N -0.284 115.467 115.700 0.085 0.000 2.446 214 S HA -0.138 4.332 4.470 -0.001 0.000 0.225 214 S C 1.510 176.267 174.600 0.262 0.000 1.016 214 S CA 0.061 58.340 58.200 0.132 0.000 0.943 214 S CB -0.361 62.920 63.200 0.134 0.000 0.786 214 S HN 0.131 nan 8.310 nan 0.000 0.508 215 Y N 1.298 121.610 120.300 0.021 0.000 2.496 215 Y HA 0.499 5.048 4.550 -0.001 0.000 0.313 215 Y C 0.612 176.474 175.900 -0.063 0.000 1.184 215 Y CA -1.342 56.779 58.100 0.035 0.000 1.275 215 Y CB -0.063 38.481 38.460 0.139 0.000 1.103 215 Y HN 0.276 nan 8.280 nan 0.000 0.513 216 I N 1.193 121.784 120.570 0.036 0.000 2.948 216 I HA 0.151 4.321 4.170 -0.001 0.000 0.308 216 I C -0.737 175.293 176.117 -0.145 0.000 1.478 216 I CA -0.534 60.691 61.300 -0.126 0.000 0.843 216 I CB 0.404 38.338 38.000 -0.110 0.000 2.100 216 I HN -0.213 nan 8.210 nan 0.000 0.625 217 V N 5.163 124.992 119.914 -0.142 0.000 2.488 217 V HA 0.383 4.502 4.120 -0.001 0.000 0.277 217 V C 0.124 176.084 176.094 -0.224 0.000 1.046 217 V CA -0.070 62.143 62.300 -0.144 0.000 0.986 217 V CB 1.361 33.122 31.823 -0.103 0.000 0.989 217 V HN 0.698 nan 8.190 nan 0.000 0.475 218 E N 4.721 124.795 120.200 -0.210 0.000 2.277 218 E HA 0.708 5.058 4.350 -0.001 0.000 0.274 218 E C -0.036 176.430 176.600 -0.223 0.000 1.022 218 E CA -0.111 56.137 56.400 -0.254 0.000 0.853 218 E CB 1.591 31.154 29.700 -0.228 0.000 1.086 218 E HN 1.011 nan 8.360 nan 0.000 0.397 219 G N 2.708 111.345 108.800 -0.271 0.000 2.690 219 G HA2 0.225 4.184 3.960 -0.001 0.000 0.291 219 G HA3 0.225 4.184 3.960 -0.001 0.000 0.291 219 G C -0.906 173.801 174.900 -0.322 0.000 1.403 219 G CA -0.663 44.294 45.100 -0.239 0.000 0.864 219 G HN 0.702 nan 8.290 nan 0.000 0.480 220 D N -1.112 119.129 120.400 -0.266 0.000 2.403 220 D HA 0.091 4.731 4.640 -0.001 0.000 0.278 220 D C -0.283 175.789 176.300 -0.381 0.000 1.230 220 D CA -0.268 53.535 54.000 -0.329 0.000 1.062 220 D CB 0.729 41.448 40.800 -0.136 0.000 1.119 220 D HN 0.297 nan 8.370 nan 0.000 0.557 221 Y N -0.433 119.836 120.300 -0.052 0.000 2.645 221 Y HA 0.153 4.702 4.550 -0.001 0.000 0.307 221 Y C 0.594 176.492 175.900 -0.004 0.000 1.151 221 Y CA -0.398 57.678 58.100 -0.041 0.000 1.291 221 Y CB -0.285 38.152 38.460 -0.038 0.000 1.135 221 Y HN 0.218 nan 8.280 nan 0.000 0.523 222 T N -4.240 110.368 114.554 0.089 0.000 2.795 222 T HA 0.112 4.462 4.350 -0.001 0.000 0.282 222 T C 0.999 175.751 174.700 0.086 0.000 0.980 222 T CA -0.702 61.456 62.100 0.097 0.000 1.012 222 T CB 0.970 69.875 68.868 0.062 0.000 0.936 222 T HN 0.439 nan 8.240 nan 0.000 0.457 223 Y N 3.221 123.543 120.300 0.036 0.000 2.029 223 Y HA -0.383 4.167 4.550 -0.001 0.000 0.269 223 Y C 1.885 177.798 175.900 0.023 0.000 1.201 223 Y CA 2.395 60.515 58.100 0.033 0.000 1.115 223 Y CB -0.430 38.058 38.460 0.046 0.000 0.945 223 Y HN 0.753 nan 8.280 nan 0.000 0.497 224 D N -0.121 120.136 120.400 -0.238 0.000 2.092 224 D HA -0.243 4.397 4.640 -0.001 0.000 0.193 224 D C 2.414 178.571 176.300 -0.238 0.000 0.994 224 D CA 2.138 55.936 54.000 -0.337 0.000 0.828 224 D CB -0.675 40.066 40.800 -0.098 0.000 0.963 224 D HN 0.547 nan 8.370 nan 0.000 0.450 225 S N 0.629 116.249 115.700 -0.133 0.000 2.461 225 S HA -0.146 4.323 4.470 -0.001 0.000 0.246 225 S C 2.031 176.544 174.600 -0.144 0.000 1.007 225 S CA 1.625 59.751 58.200 -0.123 0.000 0.976 225 S CB -0.719 62.416 63.200 -0.108 0.000 0.763 225 S HN 0.299 nan 8.310 nan 0.000 0.508 226 G N 2.705 111.401 108.800 -0.174 0.000 2.464 226 G HA2 -0.047 3.912 3.960 -0.001 0.000 0.214 226 G HA3 -0.047 3.912 3.960 -0.001 0.000 0.214 226 G C 1.442 176.243 174.900 -0.165 0.000 1.218 226 G CA 0.937 45.942 45.100 -0.158 0.000 0.794 226 G HN 0.524 nan 8.290 nan 0.000 0.542 227 I N 1.457 121.890 120.570 -0.230 0.000 2.147 227 I HA -0.271 3.898 4.170 -0.001 0.000 0.245 227 I C 2.396 178.443 176.117 -0.116 0.000 1.059 227 I CA 1.647 62.847 61.300 -0.166 0.000 1.320 227 I CB -1.678 36.210 38.000 -0.186 0.000 1.021 227 I HN 0.367 nan 8.210 nan 0.000 0.415 228 E N 1.415 121.542 120.200 -0.121 0.000 2.000 228 E HA -0.220 4.130 4.350 -0.001 0.000 0.199 228 E C 2.389 178.935 176.600 -0.090 0.000 1.011 228 E CA 1.629 57.973 56.400 -0.094 0.000 0.836 228 E CB -0.340 29.303 29.700 -0.095 0.000 0.778 228 E HN 0.530 nan 8.360 nan 0.000 0.462 229 A N 1.238 123.995 122.820 -0.104 0.000 1.929 229 A HA -0.287 4.032 4.320 -0.001 0.000 0.221 229 A C 2.523 180.057 177.584 -0.084 0.000 1.211 229 A CA 2.463 54.439 52.037 -0.102 0.000 0.657 229 A CB -1.320 17.611 19.000 -0.116 0.000 0.827 229 A HN 0.155 nan 8.150 nan 0.000 0.462 230 V N 0.002 119.869 119.914 -0.078 0.000 2.220 230 V HA -0.334 3.785 4.120 -0.001 0.000 0.242 230 V C 2.303 178.365 176.094 -0.053 0.000 1.041 230 V CA 2.299 64.561 62.300 -0.062 0.000 0.990 230 V CB -1.464 30.328 31.823 -0.053 0.000 0.634 230 V HN 0.702 nan 8.190 nan 0.000 0.452 231 E N 0.610 120.782 120.200 -0.046 0.000 2.068 231 E HA -0.383 3.966 4.350 -0.001 0.000 0.207 231 E C 2.249 178.829 176.600 -0.034 0.000 1.032 231 E CA 2.031 58.410 56.400 -0.035 0.000 0.839 231 E CB -0.453 29.227 29.700 -0.033 0.000 0.758 231 E HN 0.599 nan 8.360 nan 0.000 0.457 232 K N 1.054 121.429 120.400 -0.041 0.000 2.077 232 K HA -0.229 4.091 4.320 -0.001 0.000 0.213 232 K C 2.273 178.855 176.600 -0.030 0.000 1.051 232 K CA 1.542 57.807 56.287 -0.036 0.000 0.929 232 K CB -0.247 32.224 32.500 -0.047 0.000 0.715 232 K HN 0.125 nan 8.250 nan 0.000 0.451 233 L N 0.792 121.988 121.223 -0.046 0.000 2.093 233 L HA -0.165 4.175 4.340 -0.001 0.000 0.208 233 L C 2.383 179.226 176.870 -0.044 0.000 1.085 233 L CA 0.817 55.623 54.840 -0.057 0.000 0.755 233 L CB -0.178 41.817 42.059 -0.106 0.000 0.904 233 L HN 0.282 nan 8.230 nan 0.000 0.435 234 L N -0.684 120.517 121.223 -0.037 0.000 2.046 234 L HA -0.222 4.117 4.340 -0.001 0.000 0.208 234 L C 2.053 178.924 176.870 0.001 0.000 1.077 234 L CA 1.389 56.217 54.840 -0.020 0.000 0.747 234 L CB -0.516 41.533 42.059 -0.016 0.000 0.896 234 L HN 0.301 nan 8.230 nan 0.000 0.432 235 E N -0.370 119.831 120.200 0.001 0.000 2.502 235 E HA -0.036 4.313 4.350 -0.001 0.000 0.194 235 E C 0.466 177.079 176.600 0.022 0.000 1.062 235 E CA -0.124 56.282 56.400 0.010 0.000 0.867 235 E CB 0.197 29.899 29.700 0.003 0.000 0.888 235 E HN 0.398 nan 8.360 nan 0.000 0.510 236 E N 0.925 121.145 120.200 0.034 0.000 2.605 236 E HA -0.038 4.312 4.350 -0.001 0.000 0.255 236 E C 0.844 177.483 176.600 0.065 0.000 1.369 236 E CA 0.198 56.633 56.400 0.059 0.000 1.017 236 E CB 0.536 30.297 29.700 0.101 0.000 1.086 236 E HN -0.028 nan 8.360 nan 0.000 0.605 237 D N 0.202 120.648 120.400 0.076 0.000 2.149 237 D HA -0.078 4.561 4.640 -0.001 0.000 0.201 237 D C -0.023 176.324 176.300 0.078 0.000 0.972 237 D CA 0.917 54.956 54.000 0.065 0.000 0.835 237 D CB 0.215 41.045 40.800 0.050 0.000 0.966 237 D HN 0.276 nan 8.370 nan 0.000 0.476 238 E N 1.062 121.335 120.200 0.122 0.000 2.292 238 E HA 0.337 4.686 4.350 -0.001 0.000 0.258 238 E C -0.203 176.464 176.600 0.112 0.000 1.115 238 E CA -0.305 56.172 56.400 0.128 0.000 0.929 238 E CB 0.715 30.525 29.700 0.184 0.000 1.161 238 E HN -0.055 nan 8.360 nan 0.000 0.453 239 K N 1.170 121.624 120.400 0.090 0.000 2.484 239 K HA 0.351 4.671 4.320 -0.001 0.000 0.226 239 K C -2.516 174.105 176.600 0.035 0.000 1.031 239 K CA -1.519 54.795 56.287 0.045 0.000 1.026 239 K CB 0.854 33.377 32.500 0.038 0.000 1.412 239 K HN 0.115 nan 8.250 nan 0.000 0.492 240 P HA -0.144 nan 4.420 nan 0.000 0.263 240 P C 0.551 177.847 177.300 -0.007 0.000 1.162 240 P CA 0.483 63.547 63.100 -0.060 0.000 0.758 240 P CB 0.652 32.186 31.700 -0.277 0.000 0.773 241 T N 0.045 114.628 114.554 0.049 0.000 2.896 241 T HA 0.244 4.593 4.350 -0.001 0.000 0.263 241 T C 0.694 175.322 174.700 -0.120 0.000 1.050 241 T CA 0.695 62.846 62.100 0.086 0.000 1.140 241 T CB 0.083 69.195 68.868 0.407 0.000 0.877 241 T HN 0.568 nan 8.240 nan 0.000 0.457 242 A N 0.335 123.018 122.820 -0.227 0.000 2.549 242 A HA 0.744 5.063 4.320 -0.001 0.000 0.297 242 A C -1.375 176.150 177.584 -0.099 0.000 1.061 242 A CA -0.993 50.889 52.037 -0.259 0.000 0.690 242 A CB 1.264 19.935 19.000 -0.549 0.000 1.287 242 A HN 0.309 nan 8.150 nan 0.000 0.402 243 I N 0.805 121.359 120.570 -0.027 0.000 2.603 243 I HA 0.468 4.638 4.170 -0.001 0.000 0.300 243 I C -0.922 175.304 176.117 0.182 0.000 1.017 243 I CA -0.410 60.930 61.300 0.066 0.000 1.098 243 I CB 2.046 40.062 38.000 0.026 0.000 1.279 243 I HN 0.603 nan 8.210 nan 0.000 0.437 244 F N 6.719 126.721 119.950 0.087 0.000 2.307 244 F HA 0.526 5.053 4.527 -0.001 0.000 0.369 244 F C -0.501 175.435 175.800 0.226 0.000 1.076 244 F CA -1.134 56.914 58.000 0.080 0.000 1.149 244 F CB 0.307 39.283 39.000 -0.041 0.000 1.410 244 F HN 0.064 nan 8.300 nan 0.000 0.481 245 V N 4.949 124.856 119.914 -0.011 0.000 2.555 245 V HA 0.257 4.376 4.120 -0.001 0.000 0.286 245 V C 1.372 177.344 176.094 -0.202 0.000 1.044 245 V CA 0.289 62.544 62.300 -0.075 0.000 1.026 245 V CB 0.800 32.624 31.823 0.001 0.000 0.981 245 V HN 0.855 nan 8.190 nan 0.000 0.480 246 G N 3.103 111.823 108.800 -0.133 0.000 2.848 246 G HA2 0.228 4.187 3.960 -0.001 0.000 0.208 246 G HA3 0.228 4.187 3.960 -0.001 0.000 0.208 246 G C 0.508 175.419 174.900 0.018 0.000 1.152 246 G CA 0.430 45.472 45.100 -0.096 0.000 0.789 246 G HN 0.667 nan 8.290 nan 0.000 0.531 247 T N -1.082 113.510 114.554 0.062 0.000 2.853 247 T HA 0.247 4.597 4.350 -0.001 0.000 0.311 247 T C -0.164 174.594 174.700 0.096 0.000 1.307 247 T CA -0.643 61.515 62.100 0.097 0.000 1.019 247 T CB 2.221 71.164 68.868 0.125 0.000 1.264 247 T HN -0.098 nan 8.240 nan 0.000 0.497 248 D N 0.466 120.926 120.400 0.099 0.000 2.183 248 D HA 0.003 4.642 4.640 -0.001 0.000 0.205 248 D C 1.028 177.378 176.300 0.084 0.000 0.962 248 D CA 0.729 54.778 54.000 0.081 0.000 0.849 248 D CB 0.353 41.198 40.800 0.075 0.000 0.978 248 D HN 0.543 nan 8.370 nan 0.000 0.488 252 L N 0.865 122.119 121.223 0.053 0.000 2.131 252 L HA 0.059 4.398 4.340 -0.001 0.000 0.210 252 L C 2.185 179.101 176.870 0.076 0.000 1.092 252 L CA 2.033 56.880 54.840 0.012 0.000 0.759 252 L CB -0.250 41.841 42.059 0.054 0.000 0.903 252 L HN 0.492 nan 8.230 nan 0.000 0.435 253 G N -0.815 108.088 108.800 0.172 0.000 2.434 253 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.214 253 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.214 253 G C 1.478 176.347 174.900 -0.052 0.000 1.202 253 G CA 0.848 45.925 45.100 -0.039 0.000 0.788 253 G HN 0.245 nan 8.290 nan 0.000 0.539 254 V N 1.652 121.536 119.914 -0.050 0.000 2.277 254 V HA -0.291 3.828 4.120 -0.001 0.000 0.253 254 V C 2.821 178.902 176.094 -0.022 0.000 1.067 254 V CA 2.007 64.282 62.300 -0.041 0.000 1.047 254 V CB -0.541 31.263 31.823 -0.030 0.000 0.649 254 V HN 0.432 nan 8.190 nan 0.000 0.447 255 I N -0.788 119.758 120.570 -0.040 0.000 2.076 255 I HA -0.266 3.904 4.170 -0.001 0.000 0.237 255 I C 2.532 178.665 176.117 0.025 0.000 1.059 255 I CA 1.875 63.146 61.300 -0.048 0.000 1.317 255 I CB -0.873 37.042 38.000 -0.141 0.000 1.037 255 I HN 0.349 nan 8.210 nan 0.000 0.398 256 H N 0.904 120.023 119.070 0.081 0.000 2.489 256 H HA -0.060 4.496 4.556 -0.001 0.000 0.293 256 H C 2.243 177.593 175.328 0.037 0.000 1.066 256 H CA 1.098 57.197 56.048 0.085 0.000 1.305 256 H CB -0.864 29.003 29.762 0.176 0.000 1.386 256 H HN 0.417 nan 8.280 nan 0.000 0.551 257 G N 0.613 109.475 108.800 0.103 0.000 2.484 257 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.215 257 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.215 257 G C 1.964 176.883 174.900 0.033 0.000 1.219 257 G CA 1.414 46.529 45.100 0.025 0.000 0.791 257 G HN 0.508 nan 8.290 nan 0.000 0.550 258 A N -0.383 122.454 122.820 0.028 0.000 2.076 258 A HA -0.075 4.245 4.320 -0.001 0.000 0.220 258 A C 2.260 179.871 177.584 0.046 0.000 1.160 258 A CA 2.110 54.162 52.037 0.026 0.000 0.653 258 A CB -0.335 18.676 19.000 0.019 0.000 0.801 258 A HN 0.440 nan 8.150 nan 0.000 0.455 259 Q N 0.512 120.359 119.800 0.078 0.000 1.994 259 Q HA -0.153 4.187 4.340 -0.001 0.000 0.198 259 Q C 0.678 176.714 176.000 0.060 0.000 0.976 259 Q CA 1.731 57.588 55.803 0.090 0.000 0.828 259 Q CB -0.452 28.385 28.738 0.165 0.000 0.894 259 Q HN 0.590 nan 8.270 nan 0.000 0.432 260 D N 0.209 120.644 120.400 0.059 0.000 2.390 260 D HA -0.072 4.567 4.640 -0.001 0.000 0.235 260 D C 1.434 177.747 176.300 0.022 0.000 1.040 260 D CA 0.278 54.298 54.000 0.033 0.000 0.923 260 D CB 0.331 41.150 40.800 0.030 0.000 0.886 260 D HN 0.142 nan 8.370 nan 0.000 0.532 261 R N -1.031 119.483 120.500 0.024 0.000 2.140 261 R HA 0.209 4.549 4.340 -0.001 0.000 0.200 261 R C 1.665 177.975 176.300 0.017 0.000 1.069 261 R CA 1.064 57.173 56.100 0.015 0.000 1.088 261 R CB 0.453 30.760 30.300 0.011 0.000 1.012 261 R HN 0.251 nan 8.270 nan 0.000 0.500 262 G N -0.078 108.736 108.800 0.022 0.000 3.259 262 G HA2 -0.094 3.865 3.960 -0.001 0.000 0.217 262 G HA3 -0.094 3.865 3.960 -0.001 0.000 0.217 262 G C -0.127 174.788 174.900 0.025 0.000 0.993 262 G CA -0.542 44.571 45.100 0.022 0.000 0.836 262 G HN 0.037 nan 8.290 nan 0.000 0.514 263 L N 2.026 123.265 121.223 0.025 0.000 2.483 263 L HA 0.301 4.641 4.340 -0.001 0.000 0.275 263 L C 0.779 177.669 176.870 0.033 0.000 1.220 263 L CA -0.328 54.528 54.840 0.027 0.000 0.833 263 L CB 0.455 42.528 42.059 0.022 0.000 1.102 263 L HN 0.286 nan 8.230 nan 0.000 0.490 264 N N 1.329 120.049 118.700 0.033 0.000 2.414 264 N HA 0.075 4.815 4.740 -0.001 0.000 0.256 264 N C 0.845 176.378 175.510 0.038 0.000 1.029 264 N CA -0.237 52.835 53.050 0.036 0.000 0.948 264 N CB 1.542 40.050 38.487 0.034 0.000 1.102 264 N HN 0.426 nan 8.380 nan 0.000 0.496 265 V N 6.178 126.117 119.914 0.042 0.000 2.250 265 V HA -0.211 3.909 4.120 -0.001 0.000 0.250 265 V C -0.816 175.302 176.094 0.039 0.000 1.060 265 V CA 2.009 64.332 62.300 0.039 0.000 1.030 265 V CB -1.326 30.523 31.823 0.043 0.000 0.643 265 V HN 0.643 nan 8.190 nan 0.000 0.445 266 P HA -0.028 nan 4.420 nan 0.000 0.214 266 P C 1.128 178.464 177.300 0.060 0.000 1.162 266 P CA 1.275 64.406 63.100 0.051 0.000 0.871 266 P CB -0.057 31.671 31.700 0.047 0.000 0.783 267 N N -0.513 118.219 118.700 0.054 0.000 2.220 267 N HA -0.084 4.655 4.740 -0.001 0.000 0.193 267 N C 1.354 176.903 175.510 0.066 0.000 1.052 267 N CA 0.953 54.038 53.050 0.059 0.000 0.898 267 N CB -1.464 37.050 38.487 0.044 0.000 1.080 267 N HN -0.041 nan 8.380 nan 0.000 0.467 268 D N 1.518 121.949 120.400 0.051 0.000 2.558 268 D HA -0.178 4.462 4.640 -0.001 0.000 0.190 268 D C 1.000 177.332 176.300 0.054 0.000 1.047 268 D CA 1.517 55.546 54.000 0.048 0.000 0.880 268 D CB -0.227 40.594 40.800 0.036 0.000 0.926 268 D HN 0.459 nan 8.370 nan 0.000 0.465 269 L N -3.842 117.408 121.223 0.045 0.000 2.491 269 L HA 0.641 4.980 4.340 -0.001 0.000 0.254 269 L C -1.273 175.606 176.870 0.015 0.000 1.048 269 L CA -0.959 53.897 54.840 0.026 0.000 0.855 269 L CB 2.494 44.554 42.059 0.001 0.000 1.466 269 L HN -0.326 nan 8.230 nan 0.000 0.409 270 E N 1.299 121.477 120.200 -0.037 0.000 2.224 270 E HA 0.534 4.884 4.350 -0.001 0.000 0.265 270 E C -1.558 175.024 176.600 -0.030 0.000 0.878 270 E CA -0.645 55.736 56.400 -0.033 0.000 0.759 270 E CB 2.935 32.594 29.700 -0.068 0.000 1.164 270 E HN 0.417 nan 8.360 nan 0.000 0.414 271 I N 3.558 124.130 120.570 0.003 0.000 2.321 271 I HA 0.318 4.488 4.170 -0.001 0.000 0.291 271 I C -0.218 175.921 176.117 0.037 0.000 0.998 271 I CA -0.235 61.077 61.300 0.019 0.000 1.227 271 I CB 0.973 38.978 38.000 0.009 0.000 1.368 271 I HN 0.495 nan 8.210 nan 0.000 0.466 272 I N 6.215 126.835 120.570 0.084 0.000 2.476 272 I HA 0.618 4.788 4.170 -0.001 0.000 0.281 272 I C 0.270 176.501 176.117 0.191 0.000 1.040 272 I CA -0.092 61.273 61.300 0.108 0.000 1.094 272 I CB 0.605 38.669 38.000 0.107 0.000 1.219 272 I HN 0.658 nan 8.210 nan 0.000 0.450 273 G N 5.468 114.331 108.800 0.105 0.000 2.531 273 G HA2 0.443 4.403 3.960 -0.001 0.000 0.281 273 G HA3 0.443 4.403 3.960 -0.001 0.000 0.281 273 G C -1.470 173.536 174.900 0.177 0.000 1.382 273 G CA -0.337 44.838 45.100 0.125 0.000 1.045 273 G HN 0.462 nan 8.290 nan 0.000 0.533 274 F N -1.581 118.400 119.950 0.052 0.000 2.603 274 F HA 0.474 5.000 4.527 -0.001 0.000 0.317 274 F C 0.560 176.395 175.800 0.058 0.000 1.066 274 F CA -0.184 57.865 58.000 0.081 0.000 0.941 274 F CB 2.301 41.347 39.000 0.076 0.000 1.291 274 F HN 0.612 nan 8.300 nan 0.000 0.472 275 D N 0.465 121.121 120.400 0.426 0.000 3.136 275 D HA -0.272 4.368 4.640 -0.001 0.000 0.223 275 D C -0.056 176.337 176.300 0.156 0.000 1.109 275 D CA 1.804 55.994 54.000 0.318 0.000 2.081 275 D CB -0.919 40.041 40.800 0.266 0.000 1.281 275 D HN 0.651 nan 8.370 nan 0.000 0.553 276 N N 0.133 118.889 118.700 0.094 0.000 2.791 276 N HA -0.150 4.589 4.740 -0.001 0.000 0.250 276 N C -0.339 175.206 175.510 0.057 0.000 1.082 276 N CA 1.632 54.708 53.050 0.043 0.000 0.680 276 N CB -1.278 37.215 38.487 0.010 0.000 0.918 276 N HN 0.665 nan 8.380 nan 0.000 0.555 277 T N -2.161 112.434 114.554 0.067 0.000 2.729 277 T HA 0.308 4.658 4.350 -0.001 0.000 0.298 277 T C 1.547 176.268 174.700 0.035 0.000 1.013 277 T CA -0.095 62.041 62.100 0.060 0.000 0.957 277 T CB 0.757 69.666 68.868 0.068 0.000 1.130 277 T HN 0.352 nan 8.240 nan 0.000 0.526 278 R N -0.447 120.070 120.500 0.029 0.000 2.193 278 R HA 0.171 4.511 4.340 -0.001 0.000 0.213 278 R C 2.411 178.721 176.300 0.017 0.000 1.055 278 R CA 0.411 56.522 56.100 0.018 0.000 0.995 278 R CB -0.658 29.650 30.300 0.014 0.000 0.893 278 R HN 0.536 nan 8.270 nan 0.000 0.459 279 L N 0.405 121.641 121.223 0.021 0.000 2.127 279 L HA -0.215 4.125 4.340 -0.001 0.000 0.211 279 L C 2.251 179.129 176.870 0.013 0.000 1.089 279 L CA 1.086 55.935 54.840 0.016 0.000 0.757 279 L CB -0.456 41.615 42.059 0.020 0.000 0.899 279 L HN 0.136 nan 8.230 nan 0.000 0.434 280 S N -0.750 114.960 115.700 0.016 0.000 2.372 280 S HA -0.195 4.274 4.470 -0.001 0.000 0.227 280 S C 1.256 175.860 174.600 0.007 0.000 1.044 280 S CA 1.821 60.026 58.200 0.008 0.000 1.050 280 S CB -0.519 62.685 63.200 0.006 0.000 0.901 280 S HN 0.726 nan 8.310 nan 0.000 0.447 284 R N 2.061 122.626 120.500 0.109 0.000 2.127 284 R HA -0.098 4.241 4.340 -0.001 0.000 0.228 284 R C -1.179 175.158 176.300 0.062 0.000 1.125 284 R CA 1.935 58.097 56.100 0.103 0.000 0.904 284 R CB -1.229 29.170 30.300 0.165 0.000 0.831 284 R HN 0.556 nan 8.270 nan 0.000 0.431 285 P HA 0.020 nan 4.420 nan 0.000 0.261 285 P C -1.049 176.267 177.300 0.026 0.000 1.650 285 P CA 0.157 63.279 63.100 0.038 0.000 0.846 285 P CB -0.188 31.533 31.700 0.036 0.000 1.758 286 Q N -0.020 119.795 119.800 0.025 0.000 2.692 286 Q HA -0.218 4.122 4.340 -0.001 0.000 0.138 286 Q C 0.115 176.123 176.000 0.013 0.000 1.410 286 Q CA 0.577 56.392 55.803 0.019 0.000 0.589 286 Q CB -0.768 27.985 28.738 0.025 0.000 0.730 286 Q HN 0.301 nan 8.270 nan 0.000 0.319 287 L N 2.793 124.016 121.223 -0.000 0.000 2.513 287 L HA 0.119 4.459 4.340 -0.001 0.000 0.272 287 L C 0.432 177.293 176.870 -0.015 0.000 1.187 287 L CA 0.878 55.714 54.840 -0.007 0.000 0.895 287 L CB 0.939 42.991 42.059 -0.012 0.000 1.147 287 L HN 0.566 nan 8.230 nan 0.000 0.483 288 T N 2.466 117.002 114.554 -0.030 0.000 2.829 288 T HA 0.830 5.180 4.350 -0.001 0.000 0.282 288 T C -0.222 174.407 174.700 -0.119 0.000 0.990 288 T CA 0.015 62.061 62.100 -0.091 0.000 1.028 288 T CB 0.928 69.725 68.868 -0.119 0.000 0.951 288 T HN 0.943 nan 8.240 nan 0.000 0.460 289 S N 1.803 117.410 115.700 -0.156 0.000 2.570 289 S HA 0.567 5.036 4.470 -0.001 0.000 0.270 289 S C -0.638 173.835 174.600 -0.213 0.000 1.149 289 S CA -1.057 57.065 58.200 -0.131 0.000 0.837 289 S CB 0.854 64.036 63.200 -0.031 0.000 1.124 289 S HN 0.770 nan 8.310 nan 0.000 0.465 290 V N 1.883 121.627 119.914 -0.283 0.000 2.540 290 V HA 0.127 4.247 4.120 -0.001 0.000 0.297 290 V C 0.128 176.037 176.094 -0.308 0.000 1.024 290 V CA -0.220 61.816 62.300 -0.440 0.000 1.105 290 V CB 0.604 31.848 31.823 -0.965 0.000 0.938 290 V HN 0.701 nan 8.190 nan 0.000 0.482 291 V N 5.992 125.800 119.914 -0.176 0.000 2.461 291 V HA 0.270 4.390 4.120 -0.001 0.000 0.275 291 V C 0.172 176.284 176.094 0.030 0.000 1.047 291 V CA -0.071 62.200 62.300 -0.048 0.000 0.955 291 V CB 1.125 32.932 31.823 -0.027 0.000 0.988 291 V HN 0.977 nan 8.190 nan 0.000 0.471 292 Q N 7.343 127.210 119.800 0.111 0.000 2.309 292 Q HA 0.476 4.815 4.340 -0.001 0.000 0.270 292 Q C -2.443 173.651 176.000 0.156 0.000 1.023 292 Q CA -1.592 54.321 55.803 0.185 0.000 0.758 292 Q CB 2.595 31.542 28.738 0.349 0.000 1.247 292 Q HN 0.617 nan 8.270 nan 0.000 0.455 296 D N 2.103 122.727 120.400 0.374 0.000 2.158 296 D HA -0.172 4.467 4.640 -0.001 0.000 0.197 296 D C 2.176 178.522 176.300 0.078 0.000 0.995 296 D CA 2.100 56.240 54.000 0.234 0.000 0.846 296 D CB -0.143 40.751 40.800 0.156 0.000 0.941 296 D HN 0.391 nan 8.370 nan 0.000 0.456 297 I N 0.956 121.554 120.570 0.046 0.000 2.087 297 I HA -0.227 3.942 4.170 -0.001 0.000 0.240 297 I C 2.569 178.668 176.117 -0.030 0.000 1.054 297 I CA 1.822 63.133 61.300 0.019 0.000 1.311 297 I CB -1.610 36.402 38.000 0.019 0.000 1.024 297 I HN 0.067 nan 8.210 nan 0.000 0.402 298 G N 0.244 108.983 108.800 -0.102 0.000 2.414 298 G HA2 -0.146 3.813 3.960 -0.001 0.000 0.215 298 G HA3 -0.146 3.813 3.960 -0.001 0.000 0.215 298 G C 1.904 176.705 174.900 -0.165 0.000 1.188 298 G CA 1.284 46.296 45.100 -0.147 0.000 0.783 298 G HN 0.520 nan 8.290 nan 0.000 0.537 299 A N 0.243 122.922 122.820 -0.235 0.000 1.881 299 A HA -0.139 4.181 4.320 -0.001 0.000 0.219 299 A C 2.629 180.172 177.584 -0.069 0.000 1.215 299 A CA 2.676 54.615 52.037 -0.163 0.000 0.648 299 A CB -1.011 17.973 19.000 -0.026 0.000 0.832 299 A HN 0.384 nan 8.150 nan 0.000 0.455 300 V N -0.160 119.740 119.914 -0.025 0.000 2.358 300 V HA -0.009 4.111 4.120 -0.001 0.000 0.246 300 V C 2.046 178.123 176.094 -0.028 0.000 1.047 300 V CA 0.860 63.153 62.300 -0.011 0.000 1.035 300 V CB -1.746 30.089 31.823 0.020 0.000 0.658 300 V HN 0.744 nan 8.190 nan 0.000 0.452 304 L N 1.367 122.540 121.223 -0.084 0.000 2.013 304 L HA -0.128 4.212 4.340 -0.001 0.000 0.212 304 L C 1.885 178.786 176.870 0.051 0.000 1.073 304 L CA 2.244 57.078 54.840 -0.010 0.000 0.753 304 L CB -0.373 41.728 42.059 0.071 0.000 0.890 304 L HN 0.426 nan 8.230 nan 0.000 0.432 305 L N -0.002 121.237 121.223 0.028 0.000 2.127 305 L HA -0.203 4.136 4.340 -0.001 0.000 0.211 305 L C 2.532 179.360 176.870 -0.069 0.000 1.089 305 L CA 2.582 57.438 54.840 0.028 0.000 0.757 305 L CB -1.109 40.896 42.059 -0.090 0.000 0.899 305 L HN 0.483 nan 8.230 nan 0.000 0.434 306 T N -2.717 111.705 114.554 -0.221 0.000 2.777 306 T HA -0.188 4.162 4.350 -0.001 0.000 0.266 306 T C 1.841 176.481 174.700 -0.101 0.000 1.040 306 T CA 1.346 63.292 62.100 -0.256 0.000 1.141 306 T CB -0.438 68.096 68.868 -0.558 0.000 0.868 306 T HN 0.383 nan 8.240 nan 0.000 0.444 307 K N 0.595 120.917 120.400 -0.131 0.000 2.009 307 K HA -0.065 4.255 4.320 -0.001 0.000 0.210 307 K C 0.955 177.484 176.600 -0.119 0.000 1.049 307 K CA 0.953 57.157 56.287 -0.138 0.000 0.929 307 K CB -0.615 31.746 32.500 -0.232 0.000 0.714 307 K HN 0.369 nan 8.250 nan 0.000 0.440 311 K N -0.600 119.829 120.400 0.048 0.000 3.376 311 K HA -0.305 4.014 4.320 -0.001 0.000 0.326 311 K C 0.668 177.271 176.600 0.005 0.000 0.744 311 K CA 2.257 58.565 56.287 0.034 0.000 1.436 311 K CB -0.939 31.581 32.500 0.032 0.000 1.298 311 K HN 0.510 nan 8.250 nan 0.000 0.463 312 E N 0.993 121.180 120.200 -0.022 0.000 4.495 312 E HA 0.485 4.835 4.350 -0.001 0.000 0.377 312 E C 0.441 176.968 176.600 -0.121 0.000 1.395 312 E CA -0.064 56.304 56.400 -0.053 0.000 2.229 312 E CB 0.467 30.141 29.700 -0.043 0.000 1.608 312 E HN 0.141 nan 8.360 nan 0.000 0.797 313 T N -2.259 112.214 114.554 -0.136 0.000 2.770 313 T HA 0.474 4.823 4.350 -0.001 0.000 0.323 313 T C -2.077 172.539 174.700 -0.139 0.000 1.683 313 T CA -0.656 61.326 62.100 -0.197 0.000 1.024 313 T CB 1.194 69.981 68.868 -0.134 0.000 1.557 313 T HN 0.384 nan 8.240 nan 0.000 0.494 314 V N 2.287 122.112 119.914 -0.149 0.000 3.048 314 V HA 0.440 4.560 4.120 -0.001 0.000 0.303 314 V C -1.482 174.571 176.094 -0.069 0.000 1.214 314 V CA -0.995 61.253 62.300 -0.087 0.000 0.984 314 V CB 2.435 34.210 31.823 -0.080 0.000 1.054 314 V HN 0.967 nan 8.190 nan 0.000 0.430 315 D N 2.780 123.161 120.400 -0.032 0.000 2.468 315 D HA 0.527 5.166 4.640 -0.001 0.000 0.218 315 D C -0.316 175.987 176.300 0.004 0.000 1.155 315 D CA 0.160 54.155 54.000 -0.009 0.000 0.924 315 D CB 1.272 42.071 40.800 -0.002 0.000 1.029 315 D HN 0.407 nan 8.370 nan 0.000 0.515 316 S N 0.361 116.071 115.700 0.016 0.000 2.514 316 S HA -0.025 4.444 4.470 -0.001 0.000 0.183 316 S C 0.723 175.359 174.600 0.060 0.000 0.656 316 S CA -0.537 57.682 58.200 0.031 0.000 0.872 316 S CB 0.622 63.834 63.200 0.021 0.000 1.436 316 S HN 0.311 nan 8.310 nan 0.000 0.427 317 S N 1.692 117.443 115.700 0.085 0.000 2.388 317 S HA 0.236 4.705 4.470 -0.001 0.000 0.223 317 S C 0.562 175.218 174.600 0.093 0.000 1.034 317 S CA 0.735 59.017 58.200 0.136 0.000 0.963 317 S CB 0.019 63.298 63.200 0.132 0.000 0.827 317 S HN 0.538 nan 8.310 nan 0.000 0.481 318 I N 2.702 123.311 120.570 0.065 0.000 2.287 318 I HA 0.360 4.529 4.170 -0.001 0.000 0.290 318 I C -0.778 175.368 176.117 0.049 0.000 1.069 318 I CA -0.183 61.149 61.300 0.053 0.000 1.237 318 I CB 1.079 39.106 38.000 0.045 0.000 1.418 318 I HN -0.029 nan 8.210 nan 0.000 0.481 319 V N 6.368 126.312 119.914 0.050 0.000 2.472 319 V HA 0.423 4.542 4.120 -0.001 0.000 0.290 319 V C 0.122 176.237 176.094 0.035 0.000 1.037 319 V CA -0.754 61.571 62.300 0.042 0.000 0.908 319 V CB 1.529 33.378 31.823 0.043 0.000 0.985 319 V HN 0.525 nan 8.190 nan 0.000 0.454 320 Q N 3.357 123.174 119.800 0.028 0.000 2.282 320 Q HA 0.615 4.954 4.340 -0.001 0.000 0.260 320 Q C -1.480 174.535 176.000 0.025 0.000 0.964 320 Q CA -0.785 55.028 55.803 0.016 0.000 0.880 320 Q CB 2.689 31.436 28.738 0.015 0.000 1.286 320 Q HN 0.459 nan 8.270 nan 0.000 0.445 321 L N 3.783 125.017 121.223 0.018 0.000 2.381 321 L HA 0.445 4.784 4.340 -0.001 0.000 0.274 321 L C -2.326 174.598 176.870 0.090 0.000 0.988 321 L CA -1.695 53.171 54.840 0.044 0.000 0.824 321 L CB 1.626 43.710 42.059 0.042 0.000 1.263 321 L HN 0.361 nan 8.230 nan 0.000 0.410 322 P HA 0.021 nan 4.420 nan 0.000 0.267 322 P C -1.325 176.102 177.300 0.212 0.000 1.175 322 P CA 0.612 63.801 63.100 0.148 0.000 0.763 322 P CB 0.202 31.936 31.700 0.056 0.000 0.795 323 H N 0.901 119.955 119.070 -0.026 0.000 2.961 323 H HA 0.731 5.287 4.556 -0.001 0.000 0.371 323 H C -0.777 174.525 175.328 -0.043 0.000 1.190 323 H CA -1.061 54.962 56.048 -0.042 0.000 1.138 323 H CB 1.840 31.564 29.762 -0.064 0.000 1.816 323 H HN 0.443 nan 8.280 nan 0.000 0.551 324 R N 1.771 122.225 120.500 -0.076 0.000 2.781 324 R HA 0.604 4.944 4.340 -0.001 0.000 0.269 324 R C -1.336 174.899 176.300 -0.108 0.000 1.025 324 R CA -0.762 55.271 56.100 -0.111 0.000 0.914 324 R CB 2.180 32.446 30.300 -0.057 0.000 1.236 324 R HN 0.630 nan 8.270 nan 0.000 0.465 325 I N 1.560 122.067 120.570 -0.105 0.000 2.525 325 I HA 0.315 4.485 4.170 -0.001 0.000 0.301 325 I C -0.320 175.649 176.117 -0.246 0.000 0.992 325 I CA -0.856 60.284 61.300 -0.268 0.000 1.162 325 I CB 1.981 39.730 38.000 -0.419 0.000 1.332 325 I HN 0.464 nan 8.210 nan 0.000 0.458 326 E N 5.333 125.327 120.200 -0.344 0.000 2.256 326 E HA 0.310 4.660 4.350 -0.001 0.000 0.243 326 E C -1.176 175.282 176.600 -0.236 0.000 0.925 326 E CA -0.530 55.769 56.400 -0.169 0.000 0.748 326 E CB 0.883 30.529 29.700 -0.089 0.000 1.206 326 E HN 0.234 nan 8.360 nan 0.000 0.428 327 F N 2.454 122.398 119.950 -0.011 0.000 2.504 327 F HA 0.230 4.757 4.527 -0.001 0.000 0.369 327 F C 1.554 177.355 175.800 0.001 0.000 1.082 327 F CA 0.110 58.108 58.000 -0.004 0.000 1.216 327 F CB 0.664 39.660 39.000 -0.006 0.000 1.108 327 F HN 0.035 nan 8.300 nan 0.000 0.554 328 R N 1.227 121.806 120.500 0.131 0.000 3.307 328 R HA 0.243 4.583 4.340 -0.001 0.000 0.227 328 R C 0.539 176.891 176.300 0.086 0.000 1.645 328 R CA -0.894 55.257 56.100 0.085 0.000 1.015 328 R CB 0.347 30.671 30.300 0.040 0.000 1.832 328 R HN 0.532 nan 8.270 nan 0.000 0.533 329 Q N 1.132 120.967 119.800 0.058 0.000 2.431 329 Q HA -0.028 4.311 4.340 -0.001 0.000 0.210 329 Q C 1.107 177.138 176.000 0.052 0.000 0.958 329 Q CA 0.349 56.183 55.803 0.052 0.000 0.957 329 Q CB 0.326 29.088 28.738 0.041 0.000 1.007 329 Q HN 0.515 nan 8.270 nan 0.000 0.511 330 S N -0.579 115.153 115.700 0.054 0.000 2.294 330 S HA 0.001 4.470 4.470 -0.001 0.000 0.182 330 S C 1.005 175.643 174.600 0.063 0.000 1.053 330 S CA 0.830 59.058 58.200 0.047 0.000 1.161 330 S CB -0.209 63.009 63.200 0.031 0.000 0.890 330 S HN 0.531 nan 8.310 nan 0.000 0.448 331 T N 0.490 115.091 114.554 0.079 0.000 2.897 331 T HA 0.611 4.960 4.350 -0.001 0.000 0.278 331 T C -0.346 174.444 174.700 0.150 0.000 0.981 331 T CA -0.928 61.234 62.100 0.102 0.000 0.973 331 T CB 0.891 69.814 68.868 0.091 0.000 1.092 331 T HN 0.265 nan 8.240 nan 0.000 0.543 332 K N 0.000 120.493 120.400 0.155 0.000 2.780 332 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 332 K CA 0.000 56.368 56.287 0.135 0.000 0.838 332 K CB 0.000 32.557 32.500 0.095 0.000 1.064 332 K HN 0.000 nan 8.250 nan 0.000 0.543