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 1gyt_1_G DATA FIRST_RESID 1 DATA SEQUENCE MEFSVKSGSP EKQRSACIVV GVFEPRRLSP IAEQLDKISD GYISALLRRG DATA SEQUENCE ELEGKPGQTL LLHHVPNVLS ERILLIGCGK ERELDERQYK QVIQKTINTL DATA SEQUENCE NDTGSMEAVC FLTELHVKGR NNYWKVRQAV ETAKETLYSF DQLKTNKSEP DATA SEQUENCE RRPLRKMVFN VPTRRELTSG ERAIQHGLAI AAGIKAAKDL GNMPPNICNA DATA SEQUENCE AYLASQARQL ADSYSKNVIT RVIGEQQMKE LGMHSYLAVG QGSQNESLMS DATA SEQUENCE VIEYKGNASE DARPIVLVGK GLTFDSGGIS IKPSEGMDEM KYDMCGAAAV DATA SEQUENCE YGVMRMVAEL QLPINVIGVL AGCENMPGGR AYRPGDVLTT MSGQTVEVLN DATA SEQUENCE TDAEGRLVLC DVLTYVERFE PEAVIDVATL TGACVIALGH HITGLMANHN DATA SEQUENCE PLAHELIAAS EQSGDRAWRL PLGDEYQEQL ESNFADMANI GGRPGGAITA DATA SEQUENCE GCFLSRFTRK YNWAHLDIAG TAWRSGKAKG ATGRPVALLA QFLLNRAGFN DATA SEQUENCE GEE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.121 176.300 -0.299 0.000 1.140 1 M CA 0.000 55.179 55.300 -0.201 0.000 0.988 1 M CB 0.000 32.391 32.600 -0.348 0.000 1.302 2 E N 0.246 120.192 120.200 -0.423 0.000 2.250 2 E HA 0.826 5.176 4.350 0.000 0.000 0.265 2 E C -1.809 174.351 176.600 -0.735 0.000 1.033 2 E CA -0.517 55.682 56.400 -0.336 0.000 0.888 2 E CB 1.741 31.337 29.700 -0.172 0.000 1.151 2 E HN 0.431 nan 8.360 nan 0.000 0.412 3 F N -0.017 119.894 119.950 -0.064 0.000 2.613 3 F HA 0.425 4.952 4.527 0.000 0.000 0.310 3 F C -0.097 175.661 175.800 -0.069 0.000 1.085 3 F CA -0.624 57.314 58.000 -0.104 0.000 0.945 3 F CB 2.117 41.110 39.000 -0.011 0.000 1.298 3 F HN 0.456 nan 8.300 nan 0.000 0.455 4 S N 0.183 115.942 115.700 0.099 0.000 2.615 4 S HA 0.912 5.382 4.470 0.000 0.000 0.269 4 S C -1.447 173.190 174.600 0.061 0.000 1.161 4 S CA -0.814 57.423 58.200 0.062 0.000 0.817 4 S CB 1.576 64.777 63.200 0.001 0.000 1.131 4 S HN 1.049 nan 8.310 nan 0.000 0.467 5 V N -1.439 118.508 119.914 0.055 0.000 2.960 5 V HA 0.901 5.021 4.120 0.000 0.000 0.315 5 V C -0.761 175.343 176.094 0.016 0.000 1.087 5 V CA -0.821 61.514 62.300 0.059 0.000 0.982 5 V CB 1.278 33.147 31.823 0.077 0.000 1.039 5 V HN 1.151 nan 8.190 nan 0.000 0.437 6 K N 0.532 120.933 120.400 0.001 0.000 2.533 6 K HA 0.724 5.044 4.320 0.000 0.000 0.284 6 K C -1.285 175.318 176.600 0.006 0.000 1.025 6 K CA -0.730 55.556 56.287 -0.003 0.000 0.900 6 K CB 2.196 34.684 32.500 -0.019 0.000 1.519 6 K HN 0.759 nan 8.250 nan 0.000 0.432 7 S N 0.123 115.839 115.700 0.027 0.000 2.620 7 S HA 0.671 5.141 4.470 0.000 0.000 0.244 7 S C -0.951 173.698 174.600 0.081 0.000 1.192 7 S CA -0.367 57.866 58.200 0.055 0.000 1.148 7 S CB 0.671 63.901 63.200 0.051 0.000 1.106 7 S HN 0.778 nan 8.310 nan 0.000 0.474 8 G N 1.849 110.731 108.800 0.136 0.000 2.782 8 G HA2 0.690 4.650 3.960 0.000 0.000 0.304 8 G HA3 0.690 4.650 3.960 0.000 0.000 0.304 8 G C -0.904 174.163 174.900 0.278 0.000 1.315 8 G CA -0.332 44.867 45.100 0.165 0.000 0.791 8 G HN 0.997 nan 8.290 nan 0.000 0.519 9 S N -0.596 115.227 115.700 0.205 0.000 2.621 9 S HA 0.656 5.126 4.470 0.000 0.000 0.302 9 S C -2.047 172.576 174.600 0.040 0.000 1.093 9 S CA -1.202 57.067 58.200 0.114 0.000 1.017 9 S CB 2.751 65.968 63.200 0.028 0.000 1.077 9 S HN 0.184 nan 8.310 nan 0.000 0.517 10 P HA -0.156 nan 4.420 nan 0.000 0.215 10 P C 1.523 178.756 177.300 -0.110 0.000 1.157 10 P CA 1.279 64.120 63.100 -0.432 0.000 0.868 10 P CB -0.067 31.206 31.700 -0.711 0.000 0.788 11 E N 0.741 120.881 120.200 -0.099 0.000 2.396 11 E HA -0.200 4.150 4.350 0.000 0.000 0.200 11 E C 1.053 177.648 176.600 -0.008 0.000 1.023 11 E CA 1.305 57.678 56.400 -0.045 0.000 0.857 11 E CB -0.693 28.983 29.700 -0.040 0.000 0.775 11 E HN 0.334 nan 8.360 nan 0.000 0.525 12 K N 0.189 120.601 120.400 0.019 0.000 2.358 12 K HA 0.115 4.435 4.320 0.000 0.000 0.200 12 K C 0.294 176.925 176.600 0.052 0.000 1.030 12 K CA -0.238 56.069 56.287 0.035 0.000 1.097 12 K CB 0.584 33.109 32.500 0.041 0.000 0.862 12 K HN 0.020 nan 8.250 nan 0.000 0.534 13 Q N 0.974 120.820 119.800 0.076 0.000 2.340 13 Q HA 0.162 4.502 4.340 0.000 0.000 0.249 13 Q C -0.206 175.818 176.000 0.040 0.000 0.957 13 Q CA 0.388 56.239 55.803 0.081 0.000 0.882 13 Q CB 0.954 29.776 28.738 0.140 0.000 1.235 13 Q HN 0.048 nan 8.270 nan 0.000 0.439 14 R N 0.713 121.228 120.500 0.025 0.000 2.564 14 R HA 0.343 4.683 4.340 0.000 0.000 0.282 14 R C -0.473 175.827 176.300 0.000 0.000 1.573 14 R CA -0.166 55.939 56.100 0.008 0.000 1.588 14 R CB 1.055 31.358 30.300 0.004 0.000 1.154 14 R HN 0.433 nan 8.270 nan 0.000 0.606 15 S N -0.374 115.327 115.700 0.001 0.000 2.600 15 S HA 0.539 5.009 4.470 0.000 0.000 0.300 15 S C 1.066 175.651 174.600 -0.024 0.000 1.087 15 S CA -0.337 57.856 58.200 -0.012 0.000 0.965 15 S CB 1.711 64.910 63.200 -0.001 0.000 1.089 15 S HN 0.521 nan 8.310 nan 0.000 0.496 16 A N 1.121 123.921 122.820 -0.033 0.000 2.070 16 A HA 0.211 4.531 4.320 0.000 0.000 0.220 16 A C 0.995 178.550 177.584 -0.048 0.000 1.159 16 A CA 0.899 52.913 52.037 -0.039 0.000 0.656 16 A CB -0.796 18.180 19.000 -0.040 0.000 0.800 16 A HN 0.999 nan 8.150 nan 0.000 0.453 17 C N -0.287 118.990 119.300 -0.038 0.000 3.094 17 C HA 0.520 4.980 4.460 0.000 0.000 0.414 17 C C -1.249 173.746 174.990 0.007 0.000 0.993 17 C CA -1.168 57.830 59.018 -0.035 0.000 1.217 17 C CB 0.139 27.850 27.740 -0.049 0.000 1.603 17 C HN 0.553 nan 8.230 nan 0.000 0.564 18 I N 3.882 124.476 120.570 0.039 0.000 2.460 18 I HA 0.875 5.045 4.170 0.000 0.000 0.298 18 I C -0.607 175.585 176.117 0.124 0.000 0.989 18 I CA -0.621 60.762 61.300 0.138 0.000 1.173 18 I CB 1.652 39.755 38.000 0.172 0.000 1.338 18 I HN 0.297 nan 8.210 nan 0.000 0.456 19 V N 6.137 126.174 119.914 0.205 0.000 2.448 19 V HA 0.669 4.789 4.120 0.000 0.000 0.295 19 V C 0.137 176.369 176.094 0.231 0.000 1.025 19 V CA -0.522 61.871 62.300 0.155 0.000 0.859 19 V CB 1.642 33.538 31.823 0.121 0.000 0.988 19 V HN 0.735 nan 8.190 nan 0.000 0.431 20 V N 1.762 121.742 119.914 0.110 0.000 3.160 20 V HA 1.060 5.180 4.120 0.000 0.000 0.310 20 V C 0.194 176.282 176.094 -0.009 0.000 1.181 20 V CA -0.473 61.869 62.300 0.069 0.000 1.047 20 V CB 1.798 33.603 31.823 -0.029 0.000 1.068 20 V HN 0.907 nan 8.190 nan 0.000 0.441 21 G N -0.273 108.482 108.800 -0.075 0.000 2.461 21 G HA2 0.667 4.627 3.960 0.000 0.000 0.329 21 G HA3 0.667 4.627 3.960 0.000 0.000 0.329 21 G C -1.298 173.410 174.900 -0.321 0.000 1.170 21 G CA -0.872 44.089 45.100 -0.232 0.000 0.935 21 G HN 1.142 nan 8.290 nan 0.000 0.492 22 V N 0.514 120.189 119.914 -0.399 0.000 2.623 22 V HA 0.487 4.607 4.120 0.000 0.000 0.304 22 V C -1.055 174.819 176.094 -0.367 0.000 1.054 22 V CA -0.596 61.533 62.300 -0.285 0.000 0.882 22 V CB 1.428 33.186 31.823 -0.109 0.000 1.002 22 V HN 0.593 nan 8.190 nan 0.000 0.424 23 F N 1.318 121.286 119.950 0.030 0.000 2.457 23 F HA 0.550 5.077 4.527 0.000 0.000 0.330 23 F C 0.815 176.628 175.800 0.021 0.000 1.069 23 F CA -0.875 57.142 58.000 0.029 0.000 1.009 23 F CB 0.904 39.919 39.000 0.026 0.000 1.276 23 F HN 0.394 nan 8.300 nan 0.000 0.492 24 E N 2.322 122.666 120.200 0.241 0.000 2.283 24 E HA 0.253 4.603 4.350 0.000 0.000 0.278 24 E C -2.383 174.285 176.600 0.114 0.000 1.027 24 E CA -1.806 54.672 56.400 0.130 0.000 0.843 24 E CB 0.759 30.517 29.700 0.097 0.000 1.062 24 E HN 0.187 nan 8.360 nan 0.000 0.401 25 P HA 0.119 nan 4.420 nan 0.000 0.301 25 P C -0.872 176.464 177.300 0.060 0.000 1.348 25 P CA -0.524 62.611 63.100 0.059 0.000 0.826 25 P CB 0.805 32.528 31.700 0.038 0.000 0.945 26 R N 1.449 121.981 120.500 0.052 0.000 3.424 26 R HA -0.240 4.100 4.340 0.000 0.000 0.247 26 R C -0.323 176.009 176.300 0.053 0.000 1.000 26 R CA 0.760 56.884 56.100 0.040 0.000 0.672 26 R CB -2.045 28.269 30.300 0.023 0.000 1.042 26 R HN 0.461 nan 8.270 nan 0.000 0.470 27 R N 1.270 121.826 120.500 0.093 0.000 2.215 27 R HA 0.253 4.593 4.340 0.000 0.000 0.336 27 R C -0.232 176.152 176.300 0.140 0.000 0.996 27 R CA -0.881 55.291 56.100 0.121 0.000 0.847 27 R CB 0.670 31.064 30.300 0.158 0.000 1.127 27 R HN 0.247 nan 8.270 nan 0.000 0.465 28 L N 3.609 124.885 121.223 0.087 0.000 2.490 28 L HA 0.056 4.396 4.340 0.000 0.000 0.274 28 L C 0.058 177.001 176.870 0.122 0.000 1.201 28 L CA 0.875 55.751 54.840 0.059 0.000 0.869 28 L CB 1.237 43.317 42.059 0.034 0.000 1.123 28 L HN 0.660 nan 8.230 nan 0.000 0.484 29 S N 5.722 121.469 115.700 0.078 0.000 2.537 29 S HA 0.173 4.643 4.470 0.000 0.000 0.286 29 S C -1.500 173.180 174.600 0.133 0.000 1.299 29 S CA -0.687 57.627 58.200 0.190 0.000 1.067 29 S CB 0.599 63.822 63.200 0.038 0.000 0.864 29 S HN 0.667 nan 8.310 nan 0.000 0.494 30 P HA -0.097 nan 4.420 nan 0.000 0.217 30 P C 1.163 178.490 177.300 0.044 0.000 1.148 30 P CA 1.181 64.331 63.100 0.084 0.000 0.828 30 P CB -0.002 31.748 31.700 0.083 0.000 0.783 31 I N -1.295 119.304 120.570 0.049 0.000 2.567 31 I HA -0.217 3.953 4.170 0.000 0.000 0.257 31 I C 1.912 177.964 176.117 -0.108 0.000 1.184 31 I CA 1.314 62.605 61.300 -0.015 0.000 1.451 31 I CB -0.392 37.614 38.000 0.010 0.000 1.089 31 I HN -0.047 nan 8.210 nan 0.000 0.441 32 A N -0.262 122.509 122.820 -0.081 0.000 2.348 32 A HA 0.051 4.371 4.320 0.000 0.000 0.224 32 A C 1.943 179.494 177.584 -0.055 0.000 1.227 32 A CA -0.111 51.861 52.037 -0.108 0.000 0.885 32 A CB -0.168 18.776 19.000 -0.093 0.000 0.933 32 A HN 0.314 nan 8.150 nan 0.000 0.506 33 E N -0.082 120.103 120.200 -0.024 0.000 2.130 33 E HA -0.292 4.058 4.350 0.000 0.000 0.196 33 E C 1.796 178.388 176.600 -0.013 0.000 0.998 33 E CA 1.446 57.842 56.400 -0.006 0.000 0.806 33 E CB -0.096 29.608 29.700 0.007 0.000 0.738 33 E HN 0.544 nan 8.360 nan 0.000 0.459 34 Q N 0.666 120.450 119.800 -0.027 0.000 2.167 34 Q HA -0.096 4.244 4.340 0.000 0.000 0.202 34 Q C 1.983 177.965 176.000 -0.030 0.000 0.970 34 Q CA 0.638 56.426 55.803 -0.025 0.000 0.855 34 Q CB -0.194 28.526 28.738 -0.030 0.000 0.911 34 Q HN 0.212 nan 8.270 nan 0.000 0.438 35 L N 0.172 121.365 121.223 -0.049 0.000 2.072 35 L HA -0.108 4.232 4.340 0.000 0.000 0.205 35 L C 1.700 178.561 176.870 -0.015 0.000 1.079 35 L CA 2.031 56.842 54.840 -0.048 0.000 0.752 35 L CB -0.729 41.281 42.059 -0.082 0.000 0.906 35 L HN 0.182 nan 8.230 nan 0.000 0.436 36 D N -0.492 119.907 120.400 -0.002 0.000 2.097 36 D HA -0.210 4.430 4.640 0.000 0.000 0.195 36 D C 2.121 178.439 176.300 0.030 0.000 0.989 36 D CA 1.462 55.478 54.000 0.028 0.000 0.827 36 D CB 0.077 40.892 40.800 0.025 0.000 0.966 36 D HN 0.285 nan 8.370 nan 0.000 0.456 37 K N -0.135 120.274 120.400 0.014 0.000 2.057 37 K HA -0.098 4.222 4.320 0.000 0.000 0.207 37 K C 2.118 178.726 176.600 0.013 0.000 1.049 37 K CA 0.720 57.016 56.287 0.015 0.000 0.931 37 K CB -0.033 32.472 32.500 0.008 0.000 0.714 37 K HN 0.220 nan 8.250 nan 0.000 0.440 38 I N 1.419 121.990 120.570 0.003 0.000 2.335 38 I HA -0.212 3.958 4.170 0.000 0.000 0.251 38 I C 2.264 178.380 176.117 -0.001 0.000 1.129 38 I CA 1.585 62.883 61.300 -0.003 0.000 1.402 38 I CB -1.216 36.776 38.000 -0.014 0.000 1.069 38 I HN 0.151 nan 8.210 nan 0.000 0.424 39 S N -1.071 114.635 115.700 0.009 0.000 2.575 39 S HA 0.014 4.484 4.470 0.000 0.000 0.215 39 S C 0.445 175.088 174.600 0.073 0.000 0.966 39 S CA -0.170 58.039 58.200 0.016 0.000 0.911 39 S CB -0.157 63.057 63.200 0.024 0.000 0.780 39 S HN 0.439 nan 8.310 nan 0.000 0.514 40 D N 0.966 121.402 120.400 0.059 0.000 2.775 40 D HA -0.145 4.495 4.640 0.000 0.000 0.235 40 D C 0.927 177.277 176.300 0.083 0.000 1.120 40 D CA 0.933 54.971 54.000 0.064 0.000 0.708 40 D CB -1.751 39.087 40.800 0.064 0.000 1.084 40 D HN 0.947 nan 8.370 nan 0.000 0.434 41 G N -0.557 108.291 108.800 0.081 0.000 2.162 41 G HA2 -0.485 3.475 3.960 0.000 0.000 0.260 41 G HA3 -0.485 3.475 3.960 0.000 0.000 0.260 41 G C 0.693 175.648 174.900 0.092 0.000 0.976 41 G CA 0.993 46.134 45.100 0.068 0.000 0.655 41 G HN 0.519 nan 8.290 nan 0.000 0.533 42 Y N 0.780 121.084 120.300 0.005 0.000 2.102 42 Y HA -0.202 4.348 4.550 0.000 0.000 0.280 42 Y C 2.661 178.566 175.900 0.007 0.000 1.178 42 Y CA 2.607 60.712 58.100 0.009 0.000 1.146 42 Y CB -0.239 38.228 38.460 0.012 0.000 0.968 42 Y HN 0.437 nan 8.280 nan 0.000 0.504 43 I N -0.622 120.049 120.570 0.168 0.000 2.193 43 I HA -0.282 3.889 4.170 0.000 0.000 0.240 43 I C 2.627 178.743 176.117 -0.001 0.000 1.084 43 I CA 1.449 62.794 61.300 0.076 0.000 1.365 43 I CB -0.742 37.315 38.000 0.095 0.000 1.064 43 I HN 0.298 nan 8.210 nan 0.000 0.410 44 S N 1.483 117.190 115.700 0.012 0.000 2.419 44 S HA -0.118 4.352 4.470 0.000 0.000 0.233 44 S C 2.142 176.728 174.600 -0.023 0.000 1.016 44 S CA 0.871 59.072 58.200 0.000 0.000 0.974 44 S CB -0.523 62.684 63.200 0.013 0.000 0.786 44 S HN 0.407 nan 8.310 nan 0.000 0.492 45 A N 1.786 124.577 122.820 -0.048 0.000 1.929 45 A HA 0.254 4.574 4.320 0.000 0.000 0.216 45 A C 2.249 179.776 177.584 -0.094 0.000 1.176 45 A CA 1.065 53.060 52.037 -0.071 0.000 0.628 45 A CB -0.678 18.266 19.000 -0.095 0.000 0.816 45 A HN 0.542 nan 8.150 nan 0.000 0.444 46 L N -0.682 120.463 121.223 -0.130 0.000 2.156 46 L HA -0.056 4.284 4.340 0.000 0.000 0.208 46 L C 2.222 179.056 176.870 -0.059 0.000 1.095 46 L CA 0.571 55.341 54.840 -0.117 0.000 0.770 46 L CB -0.341 41.630 42.059 -0.146 0.000 0.914 46 L HN 0.348 nan 8.230 nan 0.000 0.439 47 L N -0.845 120.354 121.223 -0.040 0.000 2.291 47 L HA -0.091 4.249 4.340 0.000 0.000 0.214 47 L C 2.575 179.437 176.870 -0.014 0.000 1.120 47 L CA 0.732 55.561 54.840 -0.018 0.000 0.799 47 L CB -0.350 41.706 42.059 -0.005 0.000 0.925 47 L HN 0.197 nan 8.230 nan 0.000 0.446 48 R N -0.123 120.364 120.500 -0.022 0.000 2.161 48 R HA 0.013 4.353 4.340 0.000 0.000 0.213 48 R C 1.820 178.109 176.300 -0.018 0.000 1.055 48 R CA 0.443 56.533 56.100 -0.016 0.000 0.996 48 R CB 0.032 30.322 30.300 -0.016 0.000 0.901 48 R HN 0.294 nan 8.270 nan 0.000 0.456 49 R N -0.115 120.368 120.500 -0.028 0.000 2.319 49 R HA 0.058 4.398 4.340 0.000 0.000 0.204 49 R C 0.745 177.034 176.300 -0.018 0.000 0.954 49 R CA 0.557 56.641 56.100 -0.027 0.000 1.066 49 R CB 0.490 30.766 30.300 -0.039 0.000 0.991 49 R HN 0.361 nan 8.270 nan 0.000 0.486 50 G N 1.168 109.960 108.800 -0.014 0.000 2.159 50 G HA2 -0.263 3.697 3.960 0.000 0.000 0.256 50 G HA3 -0.263 3.697 3.960 0.000 0.000 0.256 50 G C 0.603 175.498 174.900 -0.007 0.000 0.977 50 G CA 0.165 45.261 45.100 -0.007 0.000 0.652 50 G HN 0.308 nan 8.290 nan 0.000 0.531 51 E N -1.106 119.086 120.200 -0.014 0.000 2.510 51 E HA 0.091 4.441 4.350 0.000 0.000 0.202 51 E C 0.810 177.408 176.600 -0.004 0.000 1.072 51 E CA 1.043 57.437 56.400 -0.010 0.000 0.883 51 E CB 0.149 29.837 29.700 -0.020 0.000 0.818 51 E HN 0.851 nan 8.360 nan 0.000 0.548 52 L N 0.405 121.626 121.223 -0.003 0.000 2.929 52 L HA 0.111 4.451 4.340 0.000 0.000 0.246 52 L C 0.151 177.023 176.870 0.004 0.000 0.960 52 L CA 0.025 54.865 54.840 -0.001 0.000 1.056 52 L CB 1.328 43.383 42.059 -0.006 0.000 1.437 52 L HN -0.367 nan 8.230 nan 0.000 0.514 53 E N 2.779 122.985 120.200 0.009 0.000 2.338 53 E HA 0.197 4.547 4.350 0.000 0.000 0.197 53 E C 1.480 178.095 176.600 0.025 0.000 1.007 53 E CA 1.108 57.518 56.400 0.017 0.000 0.849 53 E CB 0.197 29.908 29.700 0.018 0.000 0.774 53 E HN 0.974 nan 8.360 nan 0.000 0.506 54 G N 1.269 110.078 108.800 0.015 0.000 2.141 54 G HA2 -0.277 3.683 3.960 0.000 0.000 0.231 54 G HA3 -0.277 3.683 3.960 0.000 0.000 0.231 54 G C 0.095 175.011 174.900 0.028 0.000 0.984 54 G CA 0.117 45.225 45.100 0.014 0.000 0.660 54 G HN 0.216 nan 8.290 nan 0.000 0.525 55 K N 1.039 121.453 120.400 0.025 0.000 2.350 55 K HA 0.369 4.689 4.320 0.000 0.000 0.279 55 K C -2.310 174.304 176.600 0.023 0.000 1.027 55 K CA -1.566 54.738 56.287 0.029 0.000 0.969 55 K CB 0.704 33.218 32.500 0.023 0.000 0.954 55 K HN 0.029 nan 8.250 nan 0.000 0.474 56 P HA -0.072 nan 4.420 nan 0.000 0.264 56 P C 0.528 177.837 177.300 0.016 0.000 1.193 56 P CA 0.867 63.982 63.100 0.025 0.000 0.763 56 P CB 0.683 32.404 31.700 0.036 0.000 0.810 57 G N 1.821 110.627 108.800 0.010 0.000 2.259 57 G HA2 -0.191 3.769 3.960 0.000 0.000 0.217 57 G HA3 -0.191 3.769 3.960 0.000 0.000 0.217 57 G C 0.105 175.010 174.900 0.007 0.000 1.001 57 G CA -0.432 44.673 45.100 0.009 0.000 0.627 57 G HN 0.544 nan 8.290 nan 0.000 0.501 58 Q N 0.992 120.795 119.800 0.006 0.000 2.312 58 Q HA 0.591 4.931 4.340 0.000 0.000 0.236 58 Q C 0.355 176.355 176.000 0.000 0.000 0.965 58 Q CA 0.575 56.381 55.803 0.005 0.000 0.894 58 Q CB 1.451 30.191 28.738 0.005 0.000 1.225 58 Q HN 0.599 nan 8.270 nan 0.000 0.478 59 T N -1.376 113.180 114.554 0.003 0.000 2.843 59 T HA 0.650 5.000 4.350 0.000 0.000 0.302 59 T C -1.696 173.006 174.700 0.005 0.000 1.232 59 T CA -0.889 61.212 62.100 0.001 0.000 1.009 59 T CB 1.272 70.143 68.868 0.005 0.000 1.254 59 T HN 0.346 nan 8.240 nan 0.000 0.504 60 L N 1.814 123.039 121.223 0.003 0.000 2.482 60 L HA 0.760 5.100 4.340 0.000 0.000 0.269 60 L C -1.897 174.977 176.870 0.005 0.000 0.967 60 L CA -0.829 54.017 54.840 0.009 0.000 0.851 60 L CB 1.663 43.726 42.059 0.007 0.000 1.242 60 L HN 0.872 nan 8.230 nan 0.000 0.404 61 L N 5.932 127.163 121.223 0.013 0.000 2.272 61 L HA 0.661 5.001 4.340 0.000 0.000 0.289 61 L C -1.419 175.446 176.870 -0.007 0.000 1.032 61 L CA -0.061 54.763 54.840 -0.027 0.000 0.810 61 L CB 1.151 43.203 42.059 -0.012 0.000 1.205 61 L HN 0.590 nan 8.230 nan 0.000 0.422 62 L N 5.416 126.597 121.223 -0.070 0.000 2.333 62 L HA 0.519 4.859 4.340 0.000 0.000 0.280 62 L C -0.780 176.012 176.870 -0.130 0.000 1.004 62 L CA -0.739 54.117 54.840 0.028 0.000 0.820 62 L CB 1.495 43.631 42.059 0.129 0.000 1.247 62 L HN 0.625 nan 8.230 nan 0.000 0.416 63 H N -0.091 119.000 119.070 0.035 0.000 2.615 63 H HA 0.380 4.936 4.556 0.000 0.000 0.346 63 H C -0.317 174.983 175.328 -0.046 0.000 1.200 63 H CA -0.721 55.277 56.048 -0.082 0.000 1.264 63 H CB 0.704 30.394 29.762 -0.119 0.000 1.699 63 H HN 0.554 nan 8.280 nan 0.000 0.567 64 H N -1.823 117.300 119.070 0.087 0.000 2.684 64 H HA -0.149 4.407 4.556 0.000 0.000 0.309 64 H C -0.466 174.762 175.328 -0.165 0.000 1.102 64 H CA 0.252 56.289 56.048 -0.019 0.000 1.147 64 H CB -1.720 28.046 29.762 0.007 0.000 1.391 64 H HN 0.110 nan 8.280 nan 0.000 0.398 65 V N 0.917 120.723 119.914 -0.180 0.000 2.673 65 V HA 0.022 4.142 4.120 0.000 0.000 0.303 65 V C -1.425 174.455 176.094 -0.358 0.000 1.046 65 V CA -0.962 61.032 62.300 -0.511 0.000 1.126 65 V CB 0.556 32.166 31.823 -0.354 0.000 0.934 65 V HN 0.139 nan 8.190 nan 0.000 0.487 66 P HA 0.099 nan 4.420 nan 0.000 0.264 66 P C 0.334 177.561 177.300 -0.122 0.000 1.193 66 P CA 0.257 63.235 63.100 -0.203 0.000 0.763 66 P CB 0.097 31.699 31.700 -0.163 0.000 0.810 67 N N -0.802 117.856 118.700 -0.070 0.000 2.753 67 N HA -0.137 4.603 4.740 0.000 0.000 0.251 67 N C -0.578 174.905 175.510 -0.045 0.000 1.097 67 N CA 0.649 53.673 53.050 -0.044 0.000 0.786 67 N CB -1.807 36.661 38.487 -0.032 0.000 1.137 67 N HN 0.201 nan 8.380 nan 0.000 0.566 68 V N 1.739 121.616 119.914 -0.062 0.000 2.439 68 V HA 0.224 4.344 4.120 0.000 0.000 0.282 68 V C 1.913 177.983 176.094 -0.039 0.000 1.039 68 V CA -0.547 61.721 62.300 -0.054 0.000 0.913 68 V CB 1.731 33.509 31.823 -0.075 0.000 0.983 68 V HN 0.109 nan 8.190 nan 0.000 0.460 69 L N 2.385 123.593 121.223 -0.026 0.000 2.291 69 L HA 0.028 4.368 4.340 0.000 0.000 0.214 69 L C 1.091 177.950 176.870 -0.019 0.000 1.120 69 L CA 0.749 55.579 54.840 -0.016 0.000 0.799 69 L CB -0.179 41.877 42.059 -0.006 0.000 0.925 69 L HN 0.578 nan 8.230 nan 0.000 0.446 70 S N -0.104 115.582 115.700 -0.024 0.000 2.554 70 S HA 0.091 4.561 4.470 0.000 0.000 0.278 70 S C 1.068 175.635 174.600 -0.055 0.000 1.242 70 S CA -0.640 57.544 58.200 -0.028 0.000 1.051 70 S CB 1.468 64.660 63.200 -0.013 0.000 0.986 70 S HN 0.289 nan 8.310 nan 0.000 0.502 71 E N 1.855 122.018 120.200 -0.062 0.000 2.347 71 E HA -0.022 4.328 4.350 0.000 0.000 0.196 71 E C 0.064 176.578 176.600 -0.144 0.000 1.008 71 E CA 0.679 57.021 56.400 -0.096 0.000 0.852 71 E CB 0.163 29.817 29.700 -0.077 0.000 0.783 71 E HN 0.395 nan 8.360 nan 0.000 0.505 72 R N 0.309 120.724 120.500 -0.142 0.000 2.698 72 R HA 0.578 4.918 4.340 0.000 0.000 0.275 72 R C -1.076 175.139 176.300 -0.142 0.000 1.001 72 R CA -0.643 55.322 56.100 -0.227 0.000 0.896 72 R CB 2.109 32.246 30.300 -0.272 0.000 1.218 72 R HN -0.037 nan 8.270 nan 0.000 0.462 73 I N 3.098 123.584 120.570 -0.141 0.000 2.439 73 I HA 0.250 4.420 4.170 0.000 0.000 0.285 73 I C -1.158 174.920 176.117 -0.064 0.000 1.021 73 I CA -0.981 60.279 61.300 -0.067 0.000 1.091 73 I CB 1.938 39.918 38.000 -0.034 0.000 1.242 73 I HN 0.287 nan 8.210 nan 0.000 0.439 74 L N 8.104 129.306 121.223 -0.036 0.000 2.276 74 L HA 0.485 4.825 4.340 0.000 0.000 0.286 74 L C -1.010 175.858 176.870 -0.004 0.000 1.024 74 L CA -0.207 54.618 54.840 -0.026 0.000 0.826 74 L CB 0.783 42.831 42.059 -0.019 0.000 1.211 74 L HN 0.378 nan 8.230 nan 0.000 0.422 75 L N 6.168 127.385 121.223 -0.009 0.000 2.312 75 L HA 0.476 4.816 4.340 0.000 0.000 0.281 75 L C -0.218 176.640 176.870 -0.019 0.000 1.070 75 L CA -0.321 54.510 54.840 -0.015 0.000 0.805 75 L CB 1.527 43.576 42.059 -0.017 0.000 1.174 75 L HN 0.514 nan 8.230 nan 0.000 0.434 76 I N 2.042 122.592 120.570 -0.034 0.000 2.465 76 I HA 0.345 4.515 4.170 0.000 0.000 0.291 76 I C 0.704 176.779 176.117 -0.071 0.000 1.014 76 I CA -0.455 60.824 61.300 -0.035 0.000 1.093 76 I CB 1.757 39.747 38.000 -0.017 0.000 1.267 76 I HN 0.548 nan 8.210 nan 0.000 0.431 77 G N 3.870 112.640 108.800 -0.049 0.000 2.378 77 G HA2 0.312 4.272 3.960 0.000 0.000 0.255 77 G HA3 0.312 4.272 3.960 0.000 0.000 0.255 77 G C 0.233 175.103 174.900 -0.051 0.000 1.270 77 G CA -0.165 44.901 45.100 -0.056 0.000 0.876 77 G HN 0.835 nan 8.290 nan 0.000 0.521 78 C N 2.206 121.457 119.300 -0.081 0.000 3.255 78 C HA 0.634 5.094 4.460 0.000 0.000 0.282 78 C C 1.705 176.779 174.990 0.141 0.000 1.441 78 C CA -0.044 58.975 59.018 0.001 0.000 1.785 78 C CB -1.193 26.492 27.740 -0.092 0.000 2.583 78 C HN 1.404 nan 8.230 nan 0.000 0.615 79 G N 2.196 111.074 108.800 0.130 0.000 2.531 79 G HA2 -0.218 3.742 3.960 0.000 0.000 0.274 79 G HA3 -0.218 3.742 3.960 0.000 0.000 0.274 79 G C -0.519 174.543 174.900 0.270 0.000 1.159 79 G CA -0.251 44.948 45.100 0.164 0.000 0.969 79 G HN 0.499 nan 8.290 nan 0.000 0.554 80 K N 1.184 121.703 120.400 0.200 0.000 2.263 80 K HA 0.398 4.718 4.320 0.000 0.000 0.272 80 K C 1.126 177.753 176.600 0.044 0.000 1.033 80 K CA -0.255 56.105 56.287 0.122 0.000 0.884 80 K CB 1.922 34.449 32.500 0.044 0.000 1.107 80 K HN 0.593 nan 8.250 nan 0.000 0.460 81 E N 2.030 122.083 120.200 -0.244 0.000 2.598 81 E HA -0.340 4.010 4.350 0.000 0.000 0.250 81 E C 0.506 177.016 176.600 -0.150 0.000 1.037 81 E CA 2.086 58.158 56.400 -0.546 0.000 1.274 81 E CB -0.013 29.207 29.700 -0.801 0.000 1.177 81 E HN 0.499 nan 8.360 nan 0.000 0.490 82 R N -0.093 120.310 120.500 -0.161 0.000 2.613 82 R HA 0.163 4.503 4.340 0.000 0.000 0.361 82 R C 0.283 176.591 176.300 0.013 0.000 1.072 82 R CA -0.037 55.986 56.100 -0.128 0.000 1.089 82 R CB 0.498 30.505 30.300 -0.489 0.000 1.343 82 R HN 0.160 nan 8.270 nan 0.000 0.571 83 E N 1.015 121.236 120.200 0.035 0.000 2.411 83 E HA 0.088 4.438 4.350 0.000 0.000 0.204 83 E C -0.803 175.852 176.600 0.091 0.000 1.059 83 E CA -0.201 56.229 56.400 0.049 0.000 1.112 83 E CB 0.522 30.238 29.700 0.027 0.000 1.168 83 E HN -0.024 nan 8.360 nan 0.000 0.445 84 L N 2.627 123.931 121.223 0.135 0.000 2.276 84 L HA 0.211 4.551 4.340 0.000 0.000 0.286 84 L C -0.507 176.423 176.870 0.101 0.000 1.024 84 L CA -0.717 54.207 54.840 0.140 0.000 0.826 84 L CB 0.600 42.773 42.059 0.190 0.000 1.211 84 L HN 0.008 nan 8.230 nan 0.000 0.422 85 D N 1.731 122.179 120.400 0.081 0.000 2.340 85 D HA 0.149 4.789 4.640 0.000 0.000 0.251 85 D C 0.899 177.246 176.300 0.078 0.000 1.080 85 D CA -0.417 53.613 54.000 0.050 0.000 0.971 85 D CB 0.620 41.437 40.800 0.029 0.000 1.137 85 D HN 0.624 nan 8.370 nan 0.000 0.475 86 E N 0.502 120.733 120.200 0.051 0.000 2.171 86 E HA -0.353 3.997 4.350 0.000 0.000 0.197 86 E C 1.775 178.458 176.600 0.138 0.000 0.997 86 E CA 0.813 57.280 56.400 0.112 0.000 0.810 86 E CB -0.225 29.502 29.700 0.045 0.000 0.738 86 E HN 0.502 nan 8.360 nan 0.000 0.467 87 R N 0.926 121.466 120.500 0.068 0.000 2.096 87 R HA -0.147 4.193 4.340 0.000 0.000 0.235 87 R C 2.368 178.698 176.300 0.050 0.000 1.127 87 R CA 1.967 58.091 56.100 0.041 0.000 0.968 87 R CB 0.041 30.346 30.300 0.008 0.000 0.861 87 R HN 0.316 nan 8.270 nan 0.000 0.440 88 Q N -1.347 118.498 119.800 0.075 0.000 2.187 88 Q HA -0.170 4.170 4.340 0.000 0.000 0.199 88 Q C 1.677 177.738 176.000 0.102 0.000 0.957 88 Q CA 1.183 57.032 55.803 0.075 0.000 0.857 88 Q CB -0.209 28.581 28.738 0.086 0.000 0.929 88 Q HN 0.383 nan 8.270 nan 0.000 0.453 89 Y N 2.280 122.591 120.300 0.019 0.000 2.145 89 Y HA -0.220 4.330 4.550 0.000 0.000 0.286 89 Y C 1.743 177.647 175.900 0.007 0.000 1.145 89 Y CA 1.577 59.687 58.100 0.017 0.000 1.148 89 Y CB 0.014 38.479 38.460 0.008 0.000 0.981 89 Y HN -0.139 nan 8.280 nan 0.000 0.507 90 K N -0.038 120.276 120.400 -0.144 0.000 2.063 90 K HA -0.232 4.088 4.320 0.000 0.000 0.208 90 K C 2.105 178.605 176.600 -0.166 0.000 1.048 90 K CA 1.981 58.131 56.287 -0.228 0.000 0.928 90 K CB -0.258 32.199 32.500 -0.071 0.000 0.713 90 K HN 0.524 nan 8.250 nan 0.000 0.442 91 Q N 0.360 120.112 119.800 -0.080 0.000 2.124 91 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 91 Q C 2.162 178.127 176.000 -0.057 0.000 0.977 91 Q CA 1.289 57.063 55.803 -0.048 0.000 0.850 91 Q CB -0.128 28.602 28.738 -0.014 0.000 0.901 91 Q HN 0.115 nan 8.270 nan 0.000 0.429 92 V N 0.945 120.813 119.914 -0.077 0.000 2.427 92 V HA -0.239 3.881 4.120 0.000 0.000 0.248 92 V C 2.084 178.127 176.094 -0.086 0.000 1.051 92 V CA 1.491 63.754 62.300 -0.060 0.000 1.048 92 V CB -0.360 31.445 31.823 -0.029 0.000 0.666 92 V HN 0.340 nan 8.190 nan 0.000 0.456 93 I N -0.501 119.958 120.570 -0.186 0.000 2.286 93 I HA -0.251 3.919 4.170 0.000 0.000 0.245 93 I C 2.630 178.719 176.117 -0.047 0.000 1.104 93 I CA 1.496 62.710 61.300 -0.142 0.000 1.397 93 I CB -0.285 37.532 38.000 -0.305 0.000 1.072 93 I HN 0.366 nan 8.210 nan 0.000 0.417 94 Q N 1.251 121.017 119.800 -0.057 0.000 2.061 94 Q HA -0.307 4.033 4.340 0.000 0.000 0.204 94 Q C 2.167 178.171 176.000 0.007 0.000 0.984 94 Q CA 1.964 57.761 55.803 -0.009 0.000 0.846 94 Q CB 0.005 28.735 28.738 -0.014 0.000 0.902 94 Q HN 0.113 nan 8.270 nan 0.000 0.421 95 K N -0.268 120.129 120.400 -0.004 0.000 2.103 95 K HA -0.109 4.211 4.320 0.000 0.000 0.207 95 K C 1.808 178.415 176.600 0.013 0.000 1.048 95 K CA 2.108 58.398 56.287 0.005 0.000 0.930 95 K CB -0.502 31.997 32.500 -0.001 0.000 0.716 95 K HN 0.235 nan 8.250 nan 0.000 0.444 96 T N 1.222 115.785 114.554 0.015 0.000 2.821 96 T HA -0.030 4.320 4.350 0.000 0.000 0.267 96 T C 1.593 176.315 174.700 0.036 0.000 1.046 96 T CA 1.143 63.260 62.100 0.029 0.000 1.139 96 T CB -0.077 68.819 68.868 0.047 0.000 0.871 96 T HN 0.056 nan 8.240 nan 0.000 0.454 97 I N 2.248 122.846 120.570 0.047 0.000 2.252 97 I HA -0.093 4.077 4.170 0.000 0.000 0.245 97 I C 2.169 178.306 176.117 0.034 0.000 1.102 97 I CA 1.136 62.467 61.300 0.052 0.000 1.385 97 I CB -1.199 36.848 38.000 0.079 0.000 1.064 97 I HN 0.231 nan 8.210 nan 0.000 0.414 98 N N 0.694 119.413 118.700 0.031 0.000 2.120 98 N HA -0.124 4.616 4.740 0.000 0.000 0.188 98 N C 1.834 177.356 175.510 0.020 0.000 1.024 98 N CA 1.763 54.829 53.050 0.026 0.000 0.852 98 N CB -0.545 37.958 38.487 0.026 0.000 1.003 98 N HN 0.342 nan 8.380 nan 0.000 0.424 99 T N 2.174 116.739 114.554 0.018 0.000 2.708 99 T HA -0.009 4.341 4.350 0.000 0.000 0.266 99 T C 2.216 176.923 174.700 0.012 0.000 1.037 99 T CA 0.639 62.749 62.100 0.015 0.000 1.146 99 T CB -0.336 68.540 68.868 0.013 0.000 0.865 99 T HN 0.119 nan 8.240 nan 0.000 0.435 100 L N 1.262 122.490 121.223 0.008 0.000 2.042 100 L HA -0.128 4.212 4.340 0.000 0.000 0.210 100 L C 2.476 179.345 176.870 -0.002 0.000 1.076 100 L CA 1.015 55.853 54.840 -0.002 0.000 0.749 100 L CB -0.564 41.489 42.059 -0.010 0.000 0.893 100 L HN 0.220 nan 8.230 nan 0.000 0.432 101 N N -0.344 118.357 118.700 0.002 0.000 2.520 101 N HA -0.141 4.599 4.740 0.000 0.000 0.185 101 N C 0.818 176.332 175.510 0.006 0.000 1.068 101 N CA 0.882 53.932 53.050 0.001 0.000 0.911 101 N CB -0.139 38.351 38.487 0.004 0.000 0.961 101 N HN 0.328 nan 8.380 nan 0.000 0.446 102 D N -0.186 120.221 120.400 0.012 0.000 2.328 102 D HA 0.013 4.653 4.640 0.000 0.000 0.221 102 D C 0.761 177.075 176.300 0.024 0.000 1.072 102 D CA 0.273 54.283 54.000 0.017 0.000 0.850 102 D CB 0.458 41.270 40.800 0.021 0.000 0.922 102 D HN 0.298 nan 8.370 nan 0.000 0.516 103 T N -4.382 110.185 114.554 0.022 0.000 2.910 103 T HA 0.537 4.887 4.350 0.000 0.000 0.287 103 T C 1.168 175.879 174.700 0.020 0.000 1.050 103 T CA -0.711 61.410 62.100 0.035 0.000 1.011 103 T CB 1.878 70.766 68.868 0.035 0.000 1.195 103 T HN -0.156 nan 8.240 nan 0.000 0.540 104 G N 0.404 109.219 108.800 0.025 0.000 3.233 104 G HA2 0.260 4.220 3.960 0.000 0.000 0.227 104 G HA3 0.260 4.220 3.960 0.000 0.000 0.227 104 G C 0.330 175.227 174.900 -0.004 0.000 1.175 104 G CA -0.481 44.624 45.100 0.008 0.000 0.781 104 G HN 0.729 nan 8.290 nan 0.000 0.542 105 S N 0.796 116.491 115.700 -0.009 0.000 2.629 105 S HA 0.034 4.504 4.470 0.000 0.000 0.302 105 S C 1.506 176.082 174.600 -0.040 0.000 1.244 105 S CA 0.089 58.273 58.200 -0.027 0.000 1.098 105 S CB 0.722 63.902 63.200 -0.035 0.000 0.858 105 S HN 0.313 nan 8.310 nan 0.000 0.502 106 M N 1.927 121.500 119.600 -0.044 0.000 2.447 106 M HA -0.002 4.478 4.480 0.000 0.000 0.264 106 M C 0.382 176.635 176.300 -0.079 0.000 1.095 106 M CA 0.862 56.129 55.300 -0.055 0.000 1.125 106 M CB 0.070 32.643 32.600 -0.046 0.000 1.389 106 M HN 0.670 nan 8.290 nan 0.000 0.459 107 E N -1.210 118.941 120.200 -0.082 0.000 2.423 107 E HA 0.802 5.152 4.350 0.000 0.000 0.280 107 E C -1.444 175.096 176.600 -0.100 0.000 1.030 107 E CA -1.067 55.267 56.400 -0.111 0.000 0.812 107 E CB 1.252 30.888 29.700 -0.106 0.000 1.313 107 E HN 0.036 nan 8.360 nan 0.000 0.456 108 A N 0.254 122.997 122.820 -0.127 0.000 2.594 108 A HA 0.756 5.076 4.320 0.000 0.000 0.291 108 A C -1.429 176.078 177.584 -0.127 0.000 1.105 108 A CA -0.837 51.139 52.037 -0.100 0.000 0.694 108 A CB 1.757 20.706 19.000 -0.084 0.000 1.291 108 A HN 0.561 nan 8.150 nan 0.000 0.410 109 V N 0.419 120.287 119.914 -0.076 0.000 2.407 109 V HA 0.428 4.548 4.120 0.000 0.000 0.291 109 V C -0.462 175.570 176.094 -0.103 0.000 1.018 109 V CA -0.621 61.600 62.300 -0.132 0.000 0.842 109 V CB 0.955 32.734 31.823 -0.073 0.000 0.996 109 V HN 1.032 nan 8.190 nan 0.000 0.426 110 C N 5.743 124.940 119.300 -0.171 0.000 2.295 110 C HA 0.614 5.074 4.460 0.000 0.000 0.331 110 C C 0.754 175.672 174.990 -0.120 0.000 1.280 110 C CA -0.381 58.636 59.018 -0.001 0.000 1.746 110 C CB -0.241 27.596 27.740 0.162 0.000 2.328 110 C HN 0.835 nan 8.230 nan 0.000 0.521 111 F N 4.648 124.678 119.950 0.133 0.000 2.660 111 F HA 0.260 4.787 4.527 0.000 0.000 0.302 111 F C 1.515 177.396 175.800 0.136 0.000 1.103 111 F CA 0.047 58.123 58.000 0.126 0.000 1.340 111 F CB -0.071 38.979 39.000 0.083 0.000 1.048 111 F HN 0.549 nan 8.300 nan 0.000 0.551 112 L N -0.432 120.949 121.223 0.262 0.000 2.395 112 L HA -0.080 4.260 4.340 0.000 0.000 0.218 112 L C 2.267 179.291 176.870 0.257 0.000 1.130 112 L CA 1.102 56.085 54.840 0.238 0.000 0.826 112 L CB -1.005 41.172 42.059 0.197 0.000 0.941 112 L HN 0.212 nan 8.230 nan 0.000 0.451 113 T N -3.152 111.517 114.554 0.192 0.000 2.977 113 T HA -0.149 4.201 4.350 0.000 0.000 0.271 113 T C 1.440 176.180 174.700 0.068 0.000 1.105 113 T CA 0.829 62.990 62.100 0.102 0.000 1.116 113 T CB -0.190 68.654 68.868 -0.040 0.000 0.878 113 T HN 0.405 nan 8.240 nan 0.000 0.509 114 E N 0.543 120.819 120.200 0.126 0.000 2.427 114 E HA 0.185 4.535 4.350 0.000 0.000 0.196 114 E C 0.285 176.959 176.600 0.123 0.000 1.028 114 E CA -0.244 56.229 56.400 0.121 0.000 0.864 114 E CB -0.175 29.633 29.700 0.180 0.000 0.813 114 E HN 0.544 nan 8.360 nan 0.000 0.514 115 L N 1.559 122.868 121.223 0.144 0.000 2.529 115 L HA -0.077 4.263 4.340 0.000 0.000 0.287 115 L C 0.652 177.572 176.870 0.084 0.000 1.241 115 L CA 0.189 55.135 54.840 0.177 0.000 0.857 115 L CB -0.015 42.173 42.059 0.215 0.000 1.113 115 L HN 0.185 nan 8.230 nan 0.000 0.504 116 H N 2.380 121.488 119.070 0.063 0.000 2.819 116 H HA 0.383 4.939 4.556 0.000 0.000 0.303 116 H C -1.036 174.273 175.328 -0.032 0.000 1.058 116 H CA -0.352 55.699 56.048 0.004 0.000 1.471 116 H CB 0.680 30.447 29.762 0.008 0.000 1.480 116 H HN 0.220 nan 8.280 nan 0.000 0.517 117 V N 6.722 126.359 119.914 -0.462 0.000 2.483 117 V HA 0.134 4.254 4.120 0.000 0.000 0.297 117 V C -0.269 175.615 176.094 -0.350 0.000 1.027 117 V CA -1.224 60.884 62.300 -0.320 0.000 0.855 117 V CB 1.486 33.058 31.823 -0.419 0.000 0.995 117 V HN 0.866 nan 8.190 nan 0.000 0.424 118 K N 3.431 123.737 120.400 -0.157 0.000 2.438 118 K HA 0.026 4.346 4.320 0.000 0.000 0.270 118 K C 1.382 177.916 176.600 -0.110 0.000 1.095 118 K CA 1.068 57.306 56.287 -0.082 0.000 1.174 118 K CB -0.175 32.324 32.500 -0.002 0.000 0.830 118 K HN 1.239 nan 8.250 nan 0.000 0.487 119 G N 2.801 111.542 108.800 -0.098 0.000 2.200 119 G HA2 -0.306 3.654 3.960 0.000 0.000 0.268 119 G HA3 -0.306 3.654 3.960 0.000 0.000 0.268 119 G C -0.189 174.662 174.900 -0.082 0.000 0.986 119 G CA 0.258 45.312 45.100 -0.077 0.000 0.677 119 G HN 0.505 nan 8.290 nan 0.000 0.532 120 R N 0.585 121.021 120.500 -0.106 0.000 2.343 120 R HA 0.367 4.707 4.340 0.000 0.000 0.320 120 R C 0.505 176.820 176.300 0.025 0.000 0.956 120 R CA -0.505 55.581 56.100 -0.023 0.000 0.836 120 R CB 1.019 31.278 30.300 -0.069 0.000 1.151 120 R HN 0.554 nan 8.270 nan 0.000 0.450 121 N N 1.180 119.993 118.700 0.189 0.000 2.366 121 N HA -0.022 4.718 4.740 0.000 0.000 0.277 121 N C 0.802 176.374 175.510 0.104 0.000 1.275 121 N CA -0.487 52.640 53.050 0.128 0.000 0.964 121 N CB 0.321 38.906 38.487 0.163 0.000 1.167 121 N HN 0.445 nan 8.380 nan 0.000 0.568 122 N N -0.842 117.895 118.700 0.062 0.000 2.061 122 N HA -0.290 4.450 4.740 0.000 0.000 0.193 122 N C 1.447 176.970 175.510 0.021 0.000 1.030 122 N CA 1.375 54.441 53.050 0.026 0.000 0.856 122 N CB -0.317 38.189 38.487 0.030 0.000 1.023 122 N HN 0.641 nan 8.380 nan 0.000 0.424 123 Y N 0.139 120.386 120.300 -0.087 0.000 2.097 123 Y HA -0.217 4.333 4.550 0.000 0.000 0.282 123 Y C 2.011 177.772 175.900 -0.232 0.000 1.152 123 Y CA 2.149 60.130 58.100 -0.199 0.000 1.136 123 Y CB -0.895 37.395 38.460 -0.283 0.000 0.975 123 Y HN 0.133 nan 8.280 nan 0.000 0.498 124 W N 0.936 122.287 121.300 0.086 0.000 2.363 124 W HA -0.123 4.537 4.660 0.000 0.000 0.296 124 W C 2.391 178.827 176.519 -0.139 0.000 1.212 124 W CA 1.459 58.780 57.345 -0.040 0.000 1.260 124 W CB -0.147 29.358 29.460 0.074 0.000 1.131 124 W HN -0.053 nan 8.180 nan 0.000 0.530 125 K N -0.198 120.225 120.400 0.038 0.000 2.097 125 K HA -0.129 4.191 4.320 0.000 0.000 0.205 125 K C 1.759 178.309 176.600 -0.083 0.000 1.050 125 K CA 1.416 57.648 56.287 -0.091 0.000 0.938 125 K CB -0.612 31.721 32.500 -0.279 0.000 0.718 125 K HN 0.046 nan 8.250 nan 0.000 0.442 126 V N 1.322 121.110 119.914 -0.211 0.000 2.379 126 V HA -0.204 3.916 4.120 0.000 0.000 0.245 126 V C 2.410 178.272 176.094 -0.387 0.000 1.044 126 V CA 1.602 63.691 62.300 -0.352 0.000 1.036 126 V CB -0.426 31.236 31.823 -0.269 0.000 0.664 126 V HN 0.302 nan 8.190 nan 0.000 0.453 127 R N -0.160 120.094 120.500 -0.409 0.000 2.075 127 R HA -0.193 4.147 4.340 0.000 0.000 0.232 127 R C 2.349 178.539 176.300 -0.183 0.000 1.126 127 R CA 1.776 57.645 56.100 -0.384 0.000 0.963 127 R CB -0.219 29.709 30.300 -0.620 0.000 0.858 127 R HN 0.560 nan 8.270 nan 0.000 0.435 128 Q N -0.263 119.516 119.800 -0.036 0.000 2.084 128 Q HA -0.140 4.200 4.340 0.000 0.000 0.202 128 Q C 2.151 178.111 176.000 -0.067 0.000 0.978 128 Q CA 1.799 57.633 55.803 0.051 0.000 0.844 128 Q CB -0.125 28.752 28.738 0.232 0.000 0.898 128 Q HN 0.483 nan 8.270 nan 0.000 0.426 129 A N 0.091 122.814 122.820 -0.162 0.000 1.902 129 A HA -0.146 4.174 4.320 0.000 0.000 0.217 129 A C 2.301 179.739 177.584 -0.243 0.000 1.181 129 A CA 1.346 53.191 52.037 -0.319 0.000 0.623 129 A CB -0.698 17.903 19.000 -0.665 0.000 0.818 129 A HN 0.223 nan 8.150 nan 0.000 0.443 130 V N 0.033 119.733 119.914 -0.356 0.000 2.295 130 V HA -0.278 3.842 4.120 0.000 0.000 0.246 130 V C 2.453 178.390 176.094 -0.262 0.000 1.049 130 V CA 2.368 64.367 62.300 -0.502 0.000 1.024 130 V CB -0.831 30.645 31.823 -0.577 0.000 0.648 130 V HN 0.644 nan 8.190 nan 0.000 0.447 131 E N -0.215 119.886 120.200 -0.164 0.000 2.051 131 E HA -0.193 4.157 4.350 0.000 0.000 0.192 131 E C 2.284 178.867 176.600 -0.029 0.000 0.991 131 E CA 1.872 58.230 56.400 -0.071 0.000 0.799 131 E CB -0.278 29.398 29.700 -0.039 0.000 0.748 131 E HN 0.584 nan 8.360 nan 0.000 0.449 132 T N 0.781 115.311 114.554 -0.041 0.000 2.821 132 T HA -0.105 4.245 4.350 0.000 0.000 0.267 132 T C 1.959 176.676 174.700 0.028 0.000 1.046 132 T CA 1.032 63.121 62.100 -0.019 0.000 1.139 132 T CB -0.165 68.663 68.868 -0.066 0.000 0.871 132 T HN 0.230 nan 8.240 nan 0.000 0.454 133 A N 2.017 124.872 122.820 0.059 0.000 1.877 133 A HA -0.117 4.203 4.320 0.000 0.000 0.216 133 A C 2.315 180.007 177.584 0.180 0.000 1.186 133 A CA 1.228 53.365 52.037 0.167 0.000 0.620 133 A CB -0.320 18.893 19.000 0.355 0.000 0.822 133 A HN 0.187 nan 8.150 nan 0.000 0.443 134 K N -0.321 120.176 120.400 0.162 0.000 2.097 134 K HA -0.164 4.156 4.320 0.000 0.000 0.206 134 K C 1.898 178.594 176.600 0.159 0.000 1.049 134 K CA 1.664 58.055 56.287 0.174 0.000 0.933 134 K CB -0.316 32.268 32.500 0.139 0.000 0.717 134 K HN 0.630 nan 8.250 nan 0.000 0.442 135 E N 0.445 120.713 120.200 0.113 0.000 2.077 135 E HA -0.111 4.239 4.350 0.000 0.000 0.193 135 E C 1.591 178.275 176.600 0.141 0.000 0.989 135 E CA 1.862 58.325 56.400 0.106 0.000 0.800 135 E CB -0.107 29.621 29.700 0.046 0.000 0.746 135 E HN 0.244 nan 8.360 nan 0.000 0.452 136 T N 0.713 115.336 114.554 0.114 0.000 2.788 136 T HA -0.095 4.255 4.350 0.000 0.000 0.268 136 T C 1.663 176.437 174.700 0.123 0.000 1.044 136 T CA 1.226 63.389 62.100 0.105 0.000 1.139 136 T CB -0.190 68.726 68.868 0.081 0.000 0.867 136 T HN 0.156 nan 8.240 nan 0.000 0.454 137 L N -0.285 121.019 121.223 0.136 0.000 2.610 137 L HA 0.184 4.524 4.340 0.000 0.000 0.232 137 L C 0.783 177.723 176.870 0.117 0.000 1.149 137 L CA -0.135 54.772 54.840 0.111 0.000 0.872 137 L CB -0.626 41.496 42.059 0.105 0.000 0.992 137 L HN 0.260 nan 8.230 nan 0.000 0.447 138 Y N 1.848 122.193 120.300 0.075 0.000 2.511 138 Y HA 0.140 4.690 4.550 0.000 0.000 0.332 138 Y C 0.687 176.645 175.900 0.096 0.000 1.177 138 Y CA -0.379 57.774 58.100 0.089 0.000 1.422 138 Y CB 0.567 39.082 38.460 0.091 0.000 1.271 138 Y HN 0.111 nan 8.280 nan 0.000 0.550 139 S N 5.285 120.534 115.700 -0.751 0.000 2.579 139 S HA 0.582 5.052 4.470 0.000 0.000 0.272 139 S C -1.476 172.814 174.600 -0.518 0.000 1.141 139 S CA -0.912 57.042 58.200 -0.410 0.000 0.843 139 S CB 1.665 64.759 63.200 -0.177 0.000 1.122 139 S HN 0.627 nan 8.310 nan 0.000 0.468 140 F N 1.685 121.471 119.950 -0.274 0.000 2.769 140 F HA 0.468 4.995 4.527 0.000 0.000 0.358 140 F C -0.582 175.182 175.800 -0.059 0.000 1.285 140 F CA -0.806 57.114 58.000 -0.133 0.000 1.199 140 F CB 0.895 39.930 39.000 0.058 0.000 1.558 140 F HN 0.658 nan 8.300 nan 0.000 0.583 141 D N 1.867 122.066 120.400 -0.334 0.000 2.398 141 D HA -0.046 4.594 4.640 0.000 0.000 0.210 141 D C 1.906 178.012 176.300 -0.323 0.000 1.094 141 D CA 0.304 54.156 54.000 -0.247 0.000 0.839 141 D CB 0.321 41.036 40.800 -0.143 0.000 0.963 141 D HN 0.549 nan 8.370 nan 0.000 0.506 142 Q N 0.343 119.822 119.800 -0.535 0.000 2.308 142 Q HA -0.122 4.218 4.340 0.000 0.000 0.209 142 Q C 1.509 177.342 176.000 -0.278 0.000 0.985 142 Q CA 0.918 56.481 55.803 -0.400 0.000 0.881 142 Q CB -0.344 28.120 28.738 -0.457 0.000 0.917 142 Q HN 0.376 nan 8.270 nan 0.000 0.443 143 L N -0.068 120.989 121.223 -0.278 0.000 2.769 143 L HA 0.284 4.624 4.340 0.000 0.000 0.240 143 L C 0.362 177.187 176.870 -0.075 0.000 1.163 143 L CA -0.197 54.568 54.840 -0.124 0.000 0.962 143 L CB 0.305 42.337 42.059 -0.045 0.000 1.258 143 L HN -0.033 nan 8.230 nan 0.000 0.513 144 K N 0.088 120.434 120.400 -0.090 0.000 2.098 144 K HA 0.292 4.612 4.320 0.000 0.000 0.258 144 K C 1.041 177.610 176.600 -0.052 0.000 0.973 144 K CA 0.021 56.277 56.287 -0.053 0.000 0.898 144 K CB 1.737 34.209 32.500 -0.045 0.000 1.057 144 K HN -0.062 nan 8.250 nan 0.000 0.447 145 T N -2.488 112.044 114.554 -0.036 0.000 2.971 145 T HA 0.088 4.438 4.350 0.000 0.000 0.252 145 T C 0.846 175.530 174.700 -0.028 0.000 1.022 145 T CA -0.105 61.975 62.100 -0.033 0.000 0.980 145 T CB 0.113 68.965 68.868 -0.026 0.000 1.044 145 T HN 0.288 nan 8.240 nan 0.000 0.501 146 N N 2.683 121.369 118.700 -0.024 0.000 2.226 146 N HA 0.140 4.880 4.740 0.000 0.000 0.250 146 N C -0.391 175.105 175.510 -0.024 0.000 1.276 146 N CA 0.490 53.528 53.050 -0.019 0.000 0.924 146 N CB -0.322 38.158 38.487 -0.013 0.000 1.162 146 N HN 0.707 nan 8.380 nan 0.000 0.416 147 K N -0.153 120.235 120.400 -0.020 0.000 7.426 147 K HA -0.156 4.164 4.320 0.000 0.000 0.614 147 K C -0.380 176.205 176.600 -0.024 0.000 2.587 147 K CA 0.859 57.132 56.287 -0.023 0.000 1.979 147 K CB -1.158 31.322 32.500 -0.034 0.000 1.957 147 K HN 0.505 nan 8.250 nan 0.000 0.290 148 S N 1.857 117.545 115.700 -0.021 0.000 2.602 148 S HA 0.136 4.606 4.470 0.000 0.000 0.240 148 S C -0.256 174.330 174.600 -0.023 0.000 0.992 148 S CA 0.387 58.575 58.200 -0.020 0.000 0.971 148 S CB -0.386 62.805 63.200 -0.015 0.000 0.855 148 S HN 1.066 nan 8.310 nan 0.000 0.481 149 E N -0.617 119.566 120.200 -0.028 0.000 7.682 149 E HA -0.110 4.240 4.350 0.000 0.000 0.456 149 E C -2.983 173.602 176.600 -0.026 0.000 0.479 149 E CA -0.596 55.785 56.400 -0.033 0.000 0.871 149 E CB -2.477 27.203 29.700 -0.032 0.000 0.970 149 E HN 0.294 nan 8.360 nan 0.000 0.262 150 P HA 0.003 nan 4.420 nan 0.000 0.269 150 P C -0.574 176.716 177.300 -0.015 0.000 1.211 150 P CA -0.273 62.816 63.100 -0.019 0.000 0.781 150 P CB 0.484 32.171 31.700 -0.022 0.000 0.877 151 R N 3.581 124.075 120.500 -0.009 0.000 2.205 151 R HA 0.179 4.519 4.340 0.000 0.000 0.342 151 R C -0.667 175.628 176.300 -0.009 0.000 1.058 151 R CA -0.174 55.921 56.100 -0.009 0.000 0.904 151 R CB 0.073 30.370 30.300 -0.004 0.000 1.089 151 R HN 0.372 nan 8.270 nan 0.000 0.471 152 R N 5.648 126.139 120.500 -0.015 0.000 2.547 152 R HA 0.263 4.603 4.340 0.000 0.000 0.280 152 R C -2.027 174.256 176.300 -0.028 0.000 1.630 152 R CA -1.752 54.336 56.100 -0.020 0.000 1.470 152 R CB 1.349 31.636 30.300 -0.021 0.000 1.178 152 R HN 0.440 nan 8.270 nan 0.000 0.591 153 P HA -0.025 nan 4.420 nan 0.000 0.224 153 P C 0.410 177.681 177.300 -0.047 0.000 1.157 153 P CA 0.017 63.098 63.100 -0.031 0.000 0.799 153 P CB 0.400 32.086 31.700 -0.023 0.000 0.809 154 L N 1.350 122.540 121.223 -0.054 0.000 2.623 154 L HA 0.060 4.400 4.340 0.000 0.000 0.281 154 L C 1.212 178.014 176.870 -0.114 0.000 1.150 154 L CA 0.564 55.354 54.840 -0.083 0.000 0.965 154 L CB -0.358 41.653 42.059 -0.080 0.000 1.303 154 L HN -0.128 nan 8.230 nan 0.000 0.467 155 R N 3.029 123.455 120.500 -0.123 0.000 2.254 155 R HA 0.156 4.496 4.340 0.000 0.000 0.195 155 R C 0.119 176.289 176.300 -0.216 0.000 0.957 155 R CA 0.149 56.164 56.100 -0.141 0.000 1.024 155 R CB 0.390 30.630 30.300 -0.100 0.000 0.952 155 R HN 0.464 nan 8.270 nan 0.000 0.484 156 K N 0.803 121.056 120.400 -0.245 0.000 2.543 156 K HA 0.317 4.637 4.320 0.000 0.000 0.255 156 K C -1.826 174.552 176.600 -0.370 0.000 0.934 156 K CA -0.511 55.575 56.287 -0.335 0.000 0.810 156 K CB 2.127 34.487 32.500 -0.232 0.000 1.315 156 K HN -0.127 nan 8.250 nan 0.000 0.433 157 M N 4.796 124.069 119.600 -0.545 0.000 2.259 157 M HA 0.374 4.854 4.480 0.000 0.000 0.304 157 M C -1.693 174.288 176.300 -0.533 0.000 1.019 157 M CA -0.817 54.178 55.300 -0.509 0.000 0.922 157 M CB 1.852 34.123 32.600 -0.550 0.000 1.600 157 M HN 0.331 nan 8.290 nan 0.000 0.433 158 V N 5.705 125.371 119.914 -0.414 0.000 2.383 158 V HA 0.404 4.524 4.120 0.000 0.000 0.275 158 V C -0.779 175.084 176.094 -0.385 0.000 1.036 158 V CA -0.303 61.800 62.300 -0.328 0.000 0.889 158 V CB 0.817 32.522 31.823 -0.197 0.000 0.985 158 V HN 0.657 nan 8.190 nan 0.000 0.459 159 F N 3.165 123.091 119.950 -0.040 0.000 2.408 159 F HA 0.408 4.936 4.527 0.000 0.000 0.344 159 F C 0.559 176.265 175.800 -0.156 0.000 1.112 159 F CA -0.813 57.136 58.000 -0.086 0.000 1.096 159 F CB 0.892 39.885 39.000 -0.011 0.000 1.129 159 F HN 0.440 nan 8.300 nan 0.000 0.486 160 N N 1.751 120.391 118.700 -0.099 0.000 2.499 160 N HA 0.529 5.269 4.740 0.000 0.000 0.281 160 N C -1.289 174.221 175.510 0.000 0.000 1.098 160 N CA -0.378 52.567 53.050 -0.175 0.000 0.979 160 N CB 1.028 39.187 38.487 -0.546 0.000 1.121 160 N HN 0.401 nan 8.380 nan 0.000 0.466 161 V N 2.142 122.075 119.914 0.032 0.000 2.628 161 V HA 0.574 4.694 4.120 0.000 0.000 0.306 161 V C -1.944 174.196 176.094 0.075 0.000 1.045 161 V CA -1.856 60.477 62.300 0.055 0.000 0.905 161 V CB 1.672 33.521 31.823 0.044 0.000 0.997 161 V HN 0.579 nan 8.190 nan 0.000 0.436 162 P HA -0.139 nan 4.420 nan 0.000 0.216 162 P C 0.726 178.071 177.300 0.076 0.000 1.167 162 P CA 2.551 65.705 63.100 0.090 0.000 0.914 162 P CB -0.044 31.701 31.700 0.076 0.000 0.793 163 T N -5.550 109.038 114.554 0.058 0.000 2.864 163 T HA 0.401 4.751 4.350 0.000 0.000 0.289 163 T C 0.853 175.577 174.700 0.040 0.000 1.082 163 T CA -0.985 61.144 62.100 0.048 0.000 1.009 163 T CB 1.487 70.379 68.868 0.040 0.000 1.234 163 T HN -0.147 nan 8.240 nan 0.000 0.526 164 R N -0.164 120.356 120.500 0.034 0.000 2.285 164 R HA 0.078 4.418 4.340 0.000 0.000 0.213 164 R C 2.220 178.534 176.300 0.023 0.000 1.068 164 R CA 0.444 56.561 56.100 0.028 0.000 1.004 164 R CB -0.109 30.205 30.300 0.024 0.000 0.873 164 R HN 0.451 nan 8.270 nan 0.000 0.467 165 R N 0.758 121.272 120.500 0.023 0.000 2.280 165 R HA -0.071 4.269 4.340 0.000 0.000 0.207 165 R C 0.599 176.910 176.300 0.018 0.000 1.043 165 R CA 0.899 57.010 56.100 0.017 0.000 1.006 165 R CB 0.209 30.518 30.300 0.016 0.000 0.885 165 R HN 0.194 nan 8.270 nan 0.000 0.467 166 E N 0.008 120.223 120.200 0.025 0.000 2.476 166 E HA 0.112 4.462 4.350 0.000 0.000 0.196 166 E C 1.469 178.085 176.600 0.026 0.000 1.029 166 E CA -0.062 56.354 56.400 0.026 0.000 0.896 166 E CB 0.199 29.919 29.700 0.032 0.000 1.012 166 E HN 0.160 nan 8.360 nan 0.000 0.475 167 L N -0.068 121.169 121.223 0.024 0.000 2.027 167 L HA -0.145 4.195 4.340 0.000 0.000 0.206 167 L C 1.953 178.834 176.870 0.019 0.000 1.074 167 L CA 1.406 56.259 54.840 0.023 0.000 0.745 167 L CB -0.471 41.600 42.059 0.020 0.000 0.898 167 L HN 0.164 nan 8.230 nan 0.000 0.433 168 T N -0.695 113.868 114.554 0.015 0.000 2.746 168 T HA -0.161 4.189 4.350 0.000 0.000 0.267 168 T C 2.107 176.818 174.700 0.019 0.000 1.039 168 T CA 1.623 63.730 62.100 0.011 0.000 1.142 168 T CB -0.215 68.655 68.868 0.004 0.000 0.866 168 T HN 0.526 nan 8.240 nan 0.000 0.444 169 S N 1.216 116.934 115.700 0.031 0.000 2.402 169 S HA 0.003 4.473 4.470 0.000 0.000 0.229 169 S C 2.365 177.017 174.600 0.086 0.000 1.021 169 S CA 1.163 59.410 58.200 0.078 0.000 0.974 169 S CB -0.939 62.306 63.200 0.074 0.000 0.800 169 S HN 0.508 nan 8.310 nan 0.000 0.484 170 G N 1.571 110.389 108.800 0.031 0.000 2.408 170 G HA2 -0.079 3.881 3.960 0.000 0.000 0.217 170 G HA3 -0.079 3.881 3.960 0.000 0.000 0.217 170 G C 1.421 176.309 174.900 -0.020 0.000 1.150 170 G CA 0.625 45.723 45.100 -0.003 0.000 0.776 170 G HN 0.657 nan 8.290 nan 0.000 0.542 171 E N 0.295 120.491 120.200 -0.006 0.000 2.106 171 E HA -0.064 4.286 4.350 0.000 0.000 0.192 171 E C 2.704 179.261 176.600 -0.071 0.000 0.984 171 E CA 0.461 56.850 56.400 -0.018 0.000 0.806 171 E CB -0.092 29.606 29.700 -0.004 0.000 0.750 171 E HN 0.310 nan 8.360 nan 0.000 0.458 172 R N 0.760 121.211 120.500 -0.082 0.000 2.075 172 R HA -0.080 4.260 4.340 0.000 0.000 0.232 172 R C 2.428 178.517 176.300 -0.351 0.000 1.126 172 R CA 1.169 57.139 56.100 -0.216 0.000 0.963 172 R CB -0.337 29.904 30.300 -0.097 0.000 0.858 172 R HN 0.114 nan 8.270 nan 0.000 0.435 173 A N 1.122 123.805 122.820 -0.228 0.000 1.892 173 A HA -0.197 4.123 4.320 0.000 0.000 0.218 173 A C 2.143 179.511 177.584 -0.361 0.000 1.188 173 A CA 1.475 53.175 52.037 -0.562 0.000 0.631 173 A CB -0.573 18.043 19.000 -0.640 0.000 0.822 173 A HN 0.218 nan 8.150 nan 0.000 0.447 174 I N -0.850 119.593 120.570 -0.212 0.000 2.179 174 I HA -0.304 3.866 4.170 0.000 0.000 0.242 174 I C 2.824 178.875 176.117 -0.109 0.000 1.088 174 I CA 1.800 63.019 61.300 -0.135 0.000 1.357 174 I CB -0.341 37.652 38.000 -0.012 0.000 1.051 174 I HN 0.532 nan 8.210 nan 0.000 0.409 175 Q N 0.468 120.198 119.800 -0.117 0.000 2.061 175 Q HA -0.266 4.074 4.340 0.000 0.000 0.204 175 Q C 2.137 178.135 176.000 -0.003 0.000 0.984 175 Q CA 2.004 57.769 55.803 -0.063 0.000 0.846 175 Q CB -0.141 28.547 28.738 -0.084 0.000 0.902 175 Q HN 0.639 nan 8.270 nan 0.000 0.421 176 H N -1.686 117.334 119.070 -0.083 0.000 2.395 176 H HA -0.023 4.533 4.556 0.000 0.000 0.299 176 H C 2.000 177.248 175.328 -0.133 0.000 1.070 176 H CA 0.353 56.329 56.048 -0.119 0.000 1.356 176 H CB -0.030 29.638 29.762 -0.157 0.000 1.401 176 H HN 0.454 nan 8.280 nan 0.000 0.524 177 G N 0.921 109.684 108.800 -0.062 0.000 2.418 177 G HA2 -0.209 3.751 3.960 0.000 0.000 0.217 177 G HA3 -0.209 3.751 3.960 0.000 0.000 0.217 177 G C 1.632 176.492 174.900 -0.067 0.000 1.158 177 G CA 0.589 45.624 45.100 -0.109 0.000 0.771 177 G HN 0.212 nan 8.290 nan 0.000 0.545 178 L N 0.509 121.705 121.223 -0.045 0.000 2.056 178 L HA -0.003 4.337 4.340 0.000 0.000 0.207 178 L C 3.408 180.294 176.870 0.027 0.000 1.078 178 L CA 0.917 55.763 54.840 0.010 0.000 0.749 178 L CB -0.394 41.695 42.059 0.051 0.000 0.901 178 L HN 0.312 nan 8.230 nan 0.000 0.433 179 A N 0.413 123.245 122.820 0.021 0.000 1.877 179 A HA -0.168 4.152 4.320 0.000 0.000 0.216 179 A C 2.201 179.780 177.584 -0.010 0.000 1.186 179 A CA 1.465 53.506 52.037 0.007 0.000 0.620 179 A CB -0.611 18.386 19.000 -0.005 0.000 0.822 179 A HN 0.331 nan 8.150 nan 0.000 0.443 180 I N -0.291 120.271 120.570 -0.015 0.000 2.252 180 I HA -0.251 3.919 4.170 0.000 0.000 0.245 180 I C 2.944 179.062 176.117 0.002 0.000 1.102 180 I CA 1.013 62.303 61.300 -0.018 0.000 1.385 180 I CB -0.367 37.622 38.000 -0.019 0.000 1.064 180 I HN 0.358 nan 8.210 nan 0.000 0.414 181 A N 0.751 123.577 122.820 0.009 0.000 1.972 181 A HA -0.134 4.186 4.320 0.000 0.000 0.219 181 A C 2.504 180.124 177.584 0.061 0.000 1.169 181 A CA 1.809 53.864 52.037 0.031 0.000 0.635 181 A CB -0.635 18.384 19.000 0.033 0.000 0.810 181 A HN 0.445 nan 8.150 nan 0.000 0.446 182 A N -0.595 122.262 122.820 0.061 0.000 1.929 182 A HA 0.224 4.544 4.320 0.000 0.000 0.216 182 A C 2.365 179.998 177.584 0.081 0.000 1.176 182 A CA 1.646 53.734 52.037 0.086 0.000 0.628 182 A CB -1.206 17.842 19.000 0.080 0.000 0.816 182 A HN 0.655 nan 8.150 nan 0.000 0.444 183 G N 0.081 108.904 108.800 0.037 0.000 2.402 183 G HA2 -0.164 3.796 3.960 0.000 0.000 0.216 183 G HA3 -0.164 3.796 3.960 0.000 0.000 0.216 183 G C 1.522 176.457 174.900 0.059 0.000 1.162 183 G CA 1.069 46.185 45.100 0.027 0.000 0.777 183 G HN 0.447 nan 8.290 nan 0.000 0.539 184 I N 0.459 121.052 120.570 0.039 0.000 2.226 184 I HA -0.176 3.994 4.170 0.000 0.000 0.245 184 I C 2.734 178.869 176.117 0.031 0.000 1.100 184 I CA 1.499 62.813 61.300 0.023 0.000 1.374 184 I CB -0.134 37.865 38.000 -0.001 0.000 1.057 184 I HN 0.161 nan 8.210 nan 0.000 0.413 185 K N 1.312 121.762 120.400 0.083 0.000 2.057 185 K HA -0.195 4.125 4.320 0.000 0.000 0.207 185 K C 2.204 178.929 176.600 0.209 0.000 1.049 185 K CA 1.530 57.913 56.287 0.159 0.000 0.931 185 K CB -0.113 32.540 32.500 0.255 0.000 0.714 185 K HN 0.284 nan 8.250 nan 0.000 0.440 186 A N 1.143 124.089 122.820 0.209 0.000 1.902 186 A HA -0.117 4.203 4.320 0.000 0.000 0.217 186 A C 2.325 180.042 177.584 0.222 0.000 1.181 186 A CA 1.948 54.142 52.037 0.261 0.000 0.623 186 A CB -0.764 18.460 19.000 0.373 0.000 0.818 186 A HN 0.501 nan 8.150 nan 0.000 0.443 187 A N -0.378 122.550 122.820 0.180 0.000 1.930 187 A HA -0.124 4.196 4.320 0.000 0.000 0.217 187 A C 2.086 179.721 177.584 0.085 0.000 1.175 187 A CA 1.760 53.879 52.037 0.136 0.000 0.627 187 A CB -0.367 18.693 19.000 0.101 0.000 0.815 187 A HN 0.554 nan 8.150 nan 0.000 0.443 188 K N -0.310 120.112 120.400 0.037 0.000 2.097 188 K HA -0.119 4.201 4.320 0.000 0.000 0.205 188 K C 1.425 178.075 176.600 0.084 0.000 1.050 188 K CA 1.394 57.656 56.287 -0.042 0.000 0.938 188 K CB -0.168 32.126 32.500 -0.344 0.000 0.718 188 K HN 0.362 nan 8.250 nan 0.000 0.442 189 D N 0.981 121.520 120.400 0.231 0.000 2.097 189 D HA -0.119 4.521 4.640 0.000 0.000 0.197 189 D C 1.905 178.330 176.300 0.207 0.000 0.984 189 D CA 1.019 55.224 54.000 0.342 0.000 0.826 189 D CB -0.156 40.880 40.800 0.392 0.000 0.973 189 D HN 0.097 nan 8.370 nan 0.000 0.460 190 L N 0.419 121.735 121.223 0.156 0.000 2.046 190 L HA -0.042 4.298 4.340 0.000 0.000 0.208 190 L C 2.571 179.479 176.870 0.063 0.000 1.077 190 L CA 1.351 56.261 54.840 0.117 0.000 0.747 190 L CB -0.753 41.349 42.059 0.072 0.000 0.896 190 L HN 0.078 nan 8.230 nan 0.000 0.432 191 G N 0.045 108.894 108.800 0.081 0.000 2.433 191 G HA2 -0.262 3.699 3.960 0.000 0.000 0.216 191 G HA3 -0.262 3.699 3.960 0.000 0.000 0.216 191 G C 1.385 176.318 174.900 0.055 0.000 1.186 191 G CA 0.710 45.899 45.100 0.150 0.000 0.779 191 G HN 0.306 nan 8.290 nan 0.000 0.543 192 N N 0.142 118.807 118.700 -0.058 0.000 2.244 192 N HA -0.003 4.737 4.740 0.000 0.000 0.183 192 N C 1.184 176.394 175.510 -0.500 0.000 1.016 192 N CA 0.335 53.142 53.050 -0.405 0.000 0.866 192 N CB -0.218 37.703 38.487 -0.943 0.000 0.980 192 N HN 0.171 nan 8.380 nan 0.000 0.430 193 M N 2.279 121.738 119.600 -0.236 0.000 2.251 193 M HA 0.053 4.533 4.480 0.000 0.000 0.343 193 M C -2.009 174.202 176.300 -0.149 0.000 1.245 193 M CA -1.357 53.917 55.300 -0.044 0.000 1.061 193 M CB -0.218 32.358 32.600 -0.040 0.000 1.723 193 M HN -0.031 nan 8.290 nan 0.000 0.449 194 P HA 0.178 nan 4.420 nan 0.000 0.275 194 P C -2.307 174.896 177.300 -0.162 0.000 1.228 194 P CA -1.227 61.781 63.100 -0.153 0.000 0.786 194 P CB -0.147 31.486 31.700 -0.111 0.000 0.927 195 P HA -0.183 nan 4.420 nan 0.000 0.222 195 P C 1.296 178.521 177.300 -0.126 0.000 1.142 195 P CA 1.372 64.405 63.100 -0.112 0.000 0.788 195 P CB -0.212 31.411 31.700 -0.128 0.000 0.767 196 N N -0.692 117.916 118.700 -0.153 0.000 2.270 196 N HA -0.065 4.675 4.740 0.000 0.000 0.181 196 N C 1.362 176.793 175.510 -0.132 0.000 1.016 196 N CA 1.245 54.214 53.050 -0.135 0.000 0.870 196 N CB -0.352 38.052 38.487 -0.138 0.000 0.979 196 N HN 0.139 nan 8.380 nan 0.000 0.431 197 I N -1.728 118.733 120.570 -0.183 0.000 3.673 197 I HA 0.156 4.326 4.170 0.000 0.000 0.281 197 I C 0.216 176.063 176.117 -0.451 0.000 1.182 197 I CA -0.119 61.015 61.300 -0.276 0.000 1.391 197 I CB 0.314 38.129 38.000 -0.308 0.000 1.383 197 I HN 0.065 nan 8.210 nan 0.000 0.456 198 C N 4.313 123.365 119.300 -0.413 0.000 2.210 198 C HA 0.329 4.789 4.460 0.000 0.000 0.377 198 C C 0.370 175.321 174.990 -0.065 0.000 1.037 198 C CA -0.684 58.132 59.018 -0.337 0.000 1.405 198 C CB -2.507 25.109 27.740 -0.207 0.000 1.802 198 C HN 0.423 nan 8.230 nan 0.000 0.495 199 N N 3.286 121.999 118.700 0.021 0.000 2.741 199 N HA 0.627 5.367 4.740 0.000 0.000 0.310 199 N C 0.835 176.410 175.510 0.109 0.000 1.295 199 N CA -0.202 52.882 53.050 0.055 0.000 0.893 199 N CB 0.534 39.042 38.487 0.035 0.000 1.247 199 N HN 0.282 nan 8.380 nan 0.000 0.596 200 A N -0.497 122.375 122.820 0.086 0.000 1.940 200 A HA -0.012 4.308 4.320 0.000 0.000 0.219 200 A C 2.077 179.712 177.584 0.084 0.000 1.176 200 A CA 2.157 54.245 52.037 0.086 0.000 0.631 200 A CB -1.622 17.424 19.000 0.077 0.000 0.814 200 A HN 0.819 nan 8.150 nan 0.000 0.446 201 A N -1.845 121.025 122.820 0.084 0.000 1.972 201 A HA -0.085 4.235 4.320 0.000 0.000 0.219 201 A C 2.090 179.732 177.584 0.097 0.000 1.169 201 A CA 1.589 53.670 52.037 0.073 0.000 0.635 201 A CB -0.684 18.355 19.000 0.066 0.000 0.810 201 A HN 0.695 nan 8.150 nan 0.000 0.446 202 Y N 0.386 120.685 120.300 -0.003 0.000 2.163 202 Y HA -0.100 4.450 4.550 0.000 0.000 0.288 202 Y C 1.965 177.849 175.900 -0.027 0.000 1.136 202 Y CA 1.689 59.782 58.100 -0.013 0.000 1.147 202 Y CB -0.244 38.207 38.460 -0.016 0.000 0.987 202 Y HN 0.216 nan 8.280 nan 0.000 0.509 203 L N -0.570 120.689 121.223 0.061 0.000 2.046 203 L HA -0.240 4.100 4.340 0.000 0.000 0.208 203 L C 2.746 179.582 176.870 -0.056 0.000 1.077 203 L CA 1.184 56.003 54.840 -0.035 0.000 0.747 203 L CB -1.003 41.082 42.059 0.044 0.000 0.896 203 L HN 0.316 nan 8.230 nan 0.000 0.432 204 A N -0.799 122.015 122.820 -0.010 0.000 1.877 204 A HA -0.252 4.068 4.320 0.000 0.000 0.216 204 A C 2.552 180.118 177.584 -0.030 0.000 1.186 204 A CA 2.111 54.149 52.037 0.002 0.000 0.620 204 A CB -0.776 18.233 19.000 0.015 0.000 0.822 204 A HN 0.377 nan 8.150 nan 0.000 0.443 205 S N -1.070 114.582 115.700 -0.079 0.000 2.368 205 S HA -0.205 4.265 4.470 0.000 0.000 0.225 205 S C 2.157 176.667 174.600 -0.150 0.000 1.030 205 S CA 1.656 59.789 58.200 -0.112 0.000 0.999 205 S CB -0.375 62.733 63.200 -0.152 0.000 0.844 205 S HN 0.578 nan 8.310 nan 0.000 0.459 206 Q N 0.670 120.313 119.800 -0.262 0.000 2.119 206 Q HA 0.087 4.427 4.340 0.000 0.000 0.201 206 Q C 2.526 178.555 176.000 0.050 0.000 0.972 206 Q CA 1.369 57.035 55.803 -0.229 0.000 0.847 206 Q CB -0.900 27.528 28.738 -0.517 0.000 0.903 206 Q HN 0.672 nan 8.270 nan 0.000 0.433 207 A N 1.316 124.180 122.820 0.073 0.000 1.933 207 A HA -0.179 4.141 4.320 0.000 0.000 0.218 207 A C 2.163 179.825 177.584 0.129 0.000 1.175 207 A CA 1.164 53.311 52.037 0.183 0.000 0.628 207 A CB -0.354 18.725 19.000 0.133 0.000 0.814 207 A HN 0.228 nan 8.150 nan 0.000 0.444 208 R N -0.632 119.910 120.500 0.071 0.000 2.075 208 R HA -0.121 4.219 4.340 0.000 0.000 0.232 208 R C 2.376 178.718 176.300 0.070 0.000 1.126 208 R CA 1.584 57.719 56.100 0.059 0.000 0.963 208 R CB -0.325 29.993 30.300 0.031 0.000 0.858 208 R HN 0.693 nan 8.270 nan 0.000 0.435 209 Q N 0.416 120.256 119.800 0.067 0.000 2.167 209 Q HA -0.125 4.215 4.340 0.000 0.000 0.202 209 Q C 2.095 178.171 176.000 0.126 0.000 0.970 209 Q CA 0.860 56.706 55.803 0.072 0.000 0.855 209 Q CB -0.088 28.679 28.738 0.047 0.000 0.911 209 Q HN 0.164 nan 8.270 nan 0.000 0.438 210 L N 0.669 122.004 121.223 0.187 0.000 2.046 210 L HA -0.107 4.233 4.340 0.000 0.000 0.208 210 L C 2.161 179.179 176.870 0.247 0.000 1.077 210 L CA 1.905 56.885 54.840 0.233 0.000 0.747 210 L CB -0.606 41.554 42.059 0.170 0.000 0.896 210 L HN 0.119 nan 8.230 nan 0.000 0.432 211 A N -0.895 122.025 122.820 0.167 0.000 1.930 211 A HA -0.188 4.132 4.320 0.000 0.000 0.217 211 A C 1.936 179.593 177.584 0.122 0.000 1.175 211 A CA 1.764 53.889 52.037 0.148 0.000 0.627 211 A CB -0.720 18.340 19.000 0.101 0.000 0.815 211 A HN 0.525 nan 8.150 nan 0.000 0.443 212 D N -0.041 120.410 120.400 0.086 0.000 2.144 212 D HA -0.054 4.586 4.640 0.000 0.000 0.200 212 D C 2.087 178.389 176.300 0.003 0.000 0.978 212 D CA 1.471 55.496 54.000 0.042 0.000 0.833 212 D CB -0.366 40.450 40.800 0.027 0.000 0.961 212 D HN 0.366 nan 8.370 nan 0.000 0.470 213 S N -0.559 115.136 115.700 -0.008 0.000 2.474 213 S HA -0.097 4.373 4.470 0.000 0.000 0.235 213 S C 0.352 174.659 174.600 -0.488 0.000 0.997 213 S CA 0.527 58.597 58.200 -0.217 0.000 0.949 213 S CB -0.050 63.015 63.200 -0.226 0.000 0.766 213 S HN 0.344 nan 8.310 nan 0.000 0.517 214 Y N 0.391 120.713 120.300 0.036 0.000 2.614 214 Y HA 0.231 4.781 4.550 0.000 0.000 0.296 214 Y C 1.468 177.394 175.900 0.043 0.000 0.942 214 Y CA -0.749 57.379 58.100 0.046 0.000 1.111 214 Y CB -0.281 38.219 38.460 0.065 0.000 1.182 214 Y HN 0.169 nan 8.280 nan 0.000 0.624 215 S N -0.925 114.837 115.700 0.102 0.000 2.440 215 S HA -0.246 4.224 4.470 0.000 0.000 0.240 215 S C 1.734 176.372 174.600 0.064 0.000 1.014 215 S CA 1.263 59.508 58.200 0.074 0.000 0.980 215 S CB -0.043 63.178 63.200 0.036 0.000 0.775 215 S HN 0.509 nan 8.310 nan 0.000 0.499 216 K N 1.323 121.765 120.400 0.071 0.000 2.097 216 K HA 0.064 4.384 4.320 0.000 0.000 0.205 216 K C 1.393 178.009 176.600 0.026 0.000 1.050 216 K CA 1.300 57.615 56.287 0.046 0.000 0.938 216 K CB -0.164 32.368 32.500 0.053 0.000 0.718 216 K HN 0.440 nan 8.250 nan 0.000 0.442 217 N N -0.222 118.513 118.700 0.058 0.000 2.210 217 N HA 0.060 4.800 4.740 0.000 0.000 0.203 217 N C -0.666 174.840 175.510 -0.006 0.000 1.175 217 N CA 0.197 53.224 53.050 -0.038 0.000 0.894 217 N CB 1.517 39.974 38.487 -0.050 0.000 1.041 217 N HN -0.132 nan 8.380 nan 0.000 0.506 218 V N 2.273 122.251 119.914 0.107 0.000 2.495 218 V HA 0.549 4.669 4.120 0.000 0.000 0.298 218 V C -0.262 175.881 176.094 0.081 0.000 1.031 218 V CA -0.583 61.786 62.300 0.116 0.000 0.871 218 V CB 2.407 34.333 31.823 0.172 0.000 0.988 218 V HN -0.047 nan 8.190 nan 0.000 0.432 219 I N 2.880 123.485 120.570 0.058 0.000 2.533 219 I HA 0.483 4.653 4.170 0.000 0.000 0.290 219 I C -0.341 175.810 176.117 0.058 0.000 1.056 219 I CA -0.233 61.099 61.300 0.053 0.000 1.057 219 I CB 2.607 40.630 38.000 0.038 0.000 1.240 219 I HN 0.509 nan 8.210 nan 0.000 0.423 220 T N 5.758 120.350 114.554 0.064 0.000 2.807 220 T HA 0.568 4.918 4.350 0.000 0.000 0.279 220 T C -0.377 174.364 174.700 0.068 0.000 0.993 220 T CA -0.667 61.474 62.100 0.068 0.000 0.970 220 T CB 1.350 70.261 68.868 0.073 0.000 0.950 220 T HN 0.451 nan 8.240 nan 0.000 0.441 221 R N 1.478 122.025 120.500 0.079 0.000 2.670 221 R HA 0.762 5.102 4.340 0.000 0.000 0.289 221 R C -1.358 174.980 176.300 0.063 0.000 0.965 221 R CA -0.863 55.285 56.100 0.079 0.000 0.899 221 R CB 2.122 32.492 30.300 0.116 0.000 1.173 221 R HN 0.338 nan 8.270 nan 0.000 0.456 222 V N 4.442 124.380 119.914 0.040 0.000 2.443 222 V HA 0.376 4.496 4.120 0.000 0.000 0.293 222 V C -0.641 175.447 176.094 -0.011 0.000 1.021 222 V CA -0.715 61.594 62.300 0.015 0.000 0.848 222 V CB 1.620 33.451 31.823 0.014 0.000 0.998 222 V HN 0.555 nan 8.190 nan 0.000 0.424 223 I N 4.353 124.891 120.570 -0.053 0.000 2.336 223 I HA 0.661 4.831 4.170 0.000 0.000 0.292 223 I C 0.968 177.008 176.117 -0.129 0.000 0.991 223 I CA 0.620 61.862 61.300 -0.095 0.000 1.227 223 I CB 1.554 39.452 38.000 -0.169 0.000 1.366 223 I HN 0.679 nan 8.210 nan 0.000 0.466 224 G N 3.617 112.355 108.800 -0.103 0.000 2.642 224 G HA2 0.301 4.261 3.960 0.000 0.000 0.291 224 G HA3 0.301 4.261 3.960 0.000 0.000 0.291 224 G C 0.494 175.311 174.900 -0.139 0.000 1.345 224 G CA -0.290 44.745 45.100 -0.109 0.000 1.043 224 G HN 0.629 nan 8.290 nan 0.000 0.528 225 E N -1.085 119.047 120.200 -0.113 0.000 2.085 225 E HA -0.206 4.144 4.350 0.000 0.000 0.194 225 E C 2.378 178.930 176.600 -0.080 0.000 0.994 225 E CA 1.421 57.755 56.400 -0.109 0.000 0.801 225 E CB 0.092 29.752 29.700 -0.067 0.000 0.743 225 E HN 0.442 nan 8.360 nan 0.000 0.453 226 Q N 0.945 120.713 119.800 -0.053 0.000 2.079 226 Q HA -0.183 4.157 4.340 0.000 0.000 0.200 226 Q C 1.841 177.817 176.000 -0.039 0.000 0.974 226 Q CA 1.710 57.494 55.803 -0.032 0.000 0.840 226 Q CB -0.025 28.702 28.738 -0.018 0.000 0.898 226 Q HN 0.285 nan 8.270 nan 0.000 0.430 227 Q N -0.749 119.020 119.800 -0.052 0.000 2.084 227 Q HA -0.120 4.220 4.340 0.000 0.000 0.202 227 Q C 2.178 178.132 176.000 -0.076 0.000 0.978 227 Q CA 1.733 57.507 55.803 -0.048 0.000 0.844 227 Q CB -0.178 28.533 28.738 -0.045 0.000 0.898 227 Q HN 0.418 nan 8.270 nan 0.000 0.426 228 M N 0.475 119.995 119.600 -0.134 0.000 2.108 228 M HA -0.224 4.256 4.480 0.000 0.000 0.261 228 M C 2.278 178.479 176.300 -0.164 0.000 1.066 228 M CA 1.453 56.640 55.300 -0.189 0.000 1.107 228 M CB -0.215 32.210 32.600 -0.291 0.000 1.356 228 M HN 0.073 nan 8.290 nan 0.000 0.406 229 K N 0.593 120.929 120.400 -0.105 0.000 2.057 229 K HA -0.187 4.133 4.320 0.000 0.000 0.207 229 K C 1.624 178.206 176.600 -0.030 0.000 1.049 229 K CA 1.613 57.869 56.287 -0.052 0.000 0.931 229 K CB 0.011 32.531 32.500 0.033 0.000 0.714 229 K HN 0.394 nan 8.250 nan 0.000 0.440 230 E N 0.483 120.671 120.200 -0.020 0.000 2.110 230 E HA -0.159 4.191 4.350 0.000 0.000 0.193 230 E C 1.870 178.463 176.600 -0.013 0.000 0.988 230 E CA 0.937 57.337 56.400 0.000 0.000 0.804 230 E CB -0.001 29.700 29.700 0.002 0.000 0.745 230 E HN 0.295 nan 8.360 nan 0.000 0.458 231 L N -0.432 120.768 121.223 -0.038 0.000 2.552 231 L HA 0.065 4.405 4.340 0.000 0.000 0.227 231 L C 1.370 178.201 176.870 -0.066 0.000 1.146 231 L CA 0.484 55.312 54.840 -0.020 0.000 0.858 231 L CB -0.069 42.006 42.059 0.027 0.000 0.969 231 L HN 0.344 nan 8.230 nan 0.000 0.451 232 G N -0.072 108.617 108.800 -0.184 0.000 2.132 232 G HA2 -0.307 3.653 3.960 0.000 0.000 0.234 232 G HA3 -0.307 3.653 3.960 0.000 0.000 0.234 232 G C 0.377 174.972 174.900 -0.508 0.000 0.989 232 G CA -0.084 44.817 45.100 -0.331 0.000 0.676 232 G HN 0.296 nan 8.290 nan 0.000 0.522 233 M N 1.176 120.523 119.600 -0.421 0.000 3.690 233 M HA 0.298 4.778 4.480 0.000 0.000 0.209 233 M C 1.281 177.441 176.300 -0.233 0.000 1.403 233 M CA 0.000 55.163 55.300 -0.228 0.000 1.621 233 M CB -0.387 32.133 32.600 -0.133 0.000 1.056 233 M HN 0.364 nan 8.290 nan 0.000 0.593 234 H N -1.583 117.515 119.070 0.048 0.000 2.524 234 H HA -0.031 4.525 4.556 0.000 0.000 0.282 234 H C 2.343 177.696 175.328 0.043 0.000 1.016 234 H CA 1.001 57.072 56.048 0.039 0.000 1.270 234 H CB 0.353 30.141 29.762 0.043 0.000 1.394 234 H HN 0.502 nan 8.280 nan 0.000 0.568 235 S N -0.390 115.387 115.700 0.129 0.000 2.362 235 S HA -0.167 4.303 4.470 0.000 0.000 0.221 235 S C 1.950 176.579 174.600 0.048 0.000 1.032 235 S CA 0.472 58.723 58.200 0.086 0.000 0.973 235 S CB -0.336 62.911 63.200 0.079 0.000 0.849 235 S HN 0.447 nan 8.310 nan 0.000 0.465 236 Y N 2.253 122.506 120.300 -0.080 0.000 2.128 236 Y HA -0.008 4.542 4.550 0.000 0.000 0.284 236 Y C 1.968 177.799 175.900 -0.115 0.000 1.154 236 Y CA 1.368 59.407 58.100 -0.102 0.000 1.149 236 Y CB -0.789 37.616 38.460 -0.093 0.000 0.976 236 Y HN 0.253 nan 8.280 nan 0.000 0.505 237 L N -0.695 120.601 121.223 0.121 0.000 2.083 237 L HA -0.240 4.100 4.340 0.000 0.000 0.209 237 L C 2.693 179.555 176.870 -0.014 0.000 1.083 237 L CA 1.208 56.067 54.840 0.032 0.000 0.752 237 L CB -0.863 41.209 42.059 0.022 0.000 0.899 237 L HN 0.277 nan 8.230 nan 0.000 0.433 238 A N -0.579 122.206 122.820 -0.058 0.000 1.930 238 A HA -0.136 4.184 4.320 0.000 0.000 0.217 238 A C 2.321 179.587 177.584 -0.531 0.000 1.175 238 A CA 1.528 53.450 52.037 -0.192 0.000 0.627 238 A CB -0.734 18.183 19.000 -0.138 0.000 0.815 238 A HN 0.188 nan 8.150 nan 0.000 0.443 239 V N -0.201 119.367 119.914 -0.577 0.000 2.332 239 V HA -0.200 3.920 4.120 0.000 0.000 0.248 239 V C 2.640 178.580 176.094 -0.256 0.000 1.055 239 V CA 2.085 63.998 62.300 -0.644 0.000 1.038 239 V CB -1.137 30.479 31.823 -0.344 0.000 0.651 239 V HN 0.624 nan 8.190 nan 0.000 0.450 240 G N -2.142 106.603 108.800 -0.093 0.000 2.813 240 G HA2 -0.132 3.828 3.960 0.000 0.000 0.209 240 G HA3 -0.132 3.828 3.960 0.000 0.000 0.209 240 G C 1.330 176.232 174.900 0.003 0.000 1.150 240 G CA 0.366 45.463 45.100 -0.004 0.000 0.785 240 G HN 0.487 nan 8.290 nan 0.000 0.535 241 Q N 0.128 119.917 119.800 -0.018 0.000 2.047 241 Q HA -0.182 4.158 4.340 0.000 0.000 0.211 241 Q C 2.658 178.684 176.000 0.043 0.000 1.005 241 Q CA 1.891 57.704 55.803 0.017 0.000 0.866 241 Q CB -0.497 28.258 28.738 0.028 0.000 0.938 241 Q HN 0.426 nan 8.270 nan 0.000 0.414 242 G N -0.211 108.631 108.800 0.069 0.000 2.471 242 G HA2 -0.150 3.810 3.960 0.000 0.000 0.219 242 G HA3 -0.150 3.810 3.960 0.000 0.000 0.219 242 G C 0.587 175.522 174.900 0.058 0.000 1.125 242 G CA 0.575 45.720 45.100 0.075 0.000 0.775 242 G HN 0.334 nan 8.290 nan 0.000 0.548 243 S N -0.316 115.416 115.700 0.054 0.000 2.584 243 S HA 0.205 4.675 4.470 0.000 0.000 0.273 243 S C 1.545 176.165 174.600 0.033 0.000 1.311 243 S CA 0.183 58.412 58.200 0.047 0.000 1.034 243 S CB 1.401 64.634 63.200 0.055 0.000 0.939 243 S HN 0.537 nan 8.310 nan 0.000 0.513 244 Q N 3.300 123.116 119.800 0.026 0.000 2.297 244 Q HA 0.016 4.356 4.340 0.000 0.000 0.204 244 Q C 0.010 176.020 176.000 0.017 0.000 0.962 244 Q CA 0.845 56.659 55.803 0.018 0.000 0.879 244 Q CB -0.397 28.347 28.738 0.011 0.000 0.947 244 Q HN 0.740 nan 8.270 nan 0.000 0.462 245 N N 2.136 120.850 118.700 0.023 0.000 2.497 245 N HA 0.005 4.745 4.740 0.000 0.000 0.268 245 N C -0.950 174.575 175.510 0.026 0.000 1.171 245 N CA -0.201 52.864 53.050 0.025 0.000 0.948 245 N CB 0.691 39.198 38.487 0.033 0.000 1.069 245 N HN 0.277 nan 8.380 nan 0.000 0.460 246 E N 1.462 121.674 120.200 0.019 0.000 2.344 246 E HA 0.028 4.378 4.350 0.000 0.000 0.270 246 E C -0.713 175.897 176.600 0.016 0.000 1.021 246 E CA -0.350 56.056 56.400 0.010 0.000 0.887 246 E CB 0.615 30.315 29.700 -0.001 0.000 0.997 246 E HN 0.395 nan 8.360 nan 0.000 0.429 247 S N 4.105 119.808 115.700 0.006 0.000 2.531 247 S HA 0.252 4.722 4.470 0.000 0.000 0.279 247 S C -0.338 174.231 174.600 -0.052 0.000 1.305 247 S CA -0.256 57.959 58.200 0.025 0.000 1.058 247 S CB 0.177 63.386 63.200 0.014 0.000 0.899 247 S HN 0.382 nan 8.310 nan 0.000 0.493 248 L N 3.518 124.744 121.223 0.004 0.000 2.439 248 L HA 0.500 4.840 4.340 0.000 0.000 0.270 248 L C -0.486 176.395 176.870 0.019 0.000 0.972 248 L CA -0.267 54.555 54.840 -0.029 0.000 0.836 248 L CB 1.783 43.846 42.059 0.005 0.000 1.255 248 L HN 0.558 nan 8.230 nan 0.000 0.404 249 M N 2.992 122.556 119.600 -0.061 0.000 2.055 249 M HA 0.392 4.872 4.480 0.000 0.000 0.347 249 M C -0.828 175.469 176.300 -0.005 0.000 1.123 249 M CA 0.014 55.309 55.300 -0.008 0.000 1.035 249 M CB 0.930 33.448 32.600 -0.136 0.000 1.484 249 M HN 0.539 nan 8.290 nan 0.000 0.428 250 S N 3.939 119.668 115.700 0.047 0.000 2.438 250 S HA 0.493 4.963 4.470 0.000 0.000 0.293 250 S C -0.573 174.074 174.600 0.079 0.000 1.141 250 S CA -0.750 57.484 58.200 0.058 0.000 1.080 250 S CB 1.108 64.350 63.200 0.070 0.000 0.978 250 S HN 0.581 nan 8.310 nan 0.000 0.479 251 V N 5.402 125.369 119.914 0.088 0.000 2.357 251 V HA 0.422 4.542 4.120 0.000 0.000 0.284 251 V C -0.273 175.867 176.094 0.078 0.000 1.018 251 V CA -0.501 61.866 62.300 0.111 0.000 0.841 251 V CB 0.787 32.729 31.823 0.199 0.000 0.991 251 V HN 0.775 nan 8.190 nan 0.000 0.437 252 I N 4.521 125.121 120.570 0.051 0.000 2.330 252 I HA 0.405 4.575 4.170 0.000 0.000 0.289 252 I C 0.154 176.270 176.117 -0.001 0.000 1.001 252 I CA -0.225 61.097 61.300 0.037 0.000 1.193 252 I CB 1.282 39.306 38.000 0.039 0.000 1.345 252 I HN 0.607 nan 8.210 nan 0.000 0.461 253 E N 5.959 126.160 120.200 0.001 0.000 2.113 253 E HA 0.233 4.583 4.350 0.000 0.000 0.273 253 E C -1.402 175.216 176.600 0.031 0.000 0.924 253 E CA -0.699 55.684 56.400 -0.030 0.000 0.764 253 E CB 1.940 31.604 29.700 -0.061 0.000 1.104 253 E HN 0.411 nan 8.360 nan 0.000 0.406 254 Y N 3.295 123.541 120.300 -0.091 0.000 2.331 254 Y HA 0.262 4.812 4.550 0.000 0.000 0.338 254 Y C -0.689 175.171 175.900 -0.067 0.000 0.976 254 Y CA -0.783 57.270 58.100 -0.079 0.000 1.137 254 Y CB 0.902 39.300 38.460 -0.103 0.000 1.172 254 Y HN 0.256 nan 8.280 nan 0.000 0.478 255 K N 4.637 124.630 120.400 -0.679 0.000 2.404 255 K HA 0.407 4.727 4.320 0.000 0.000 0.257 255 K C 0.267 176.395 176.600 -0.788 0.000 1.026 255 K CA -0.222 55.738 56.287 -0.546 0.000 0.951 255 K CB 0.464 32.798 32.500 -0.276 0.000 1.203 255 K HN 1.024 nan 8.250 nan 0.000 0.446 256 G N 2.836 111.230 108.800 -0.676 0.000 3.192 256 G HA2 0.011 3.971 3.960 0.000 0.000 0.239 256 G HA3 0.011 3.971 3.960 0.000 0.000 0.239 256 G C -0.174 174.653 174.900 -0.121 0.000 1.084 256 G CA -0.184 44.698 45.100 -0.363 0.000 0.784 256 G HN 0.640 nan 8.290 nan 0.000 0.540 257 N N -0.742 117.888 118.700 -0.118 0.000 2.519 257 N HA 0.471 5.211 4.740 0.000 0.000 0.291 257 N C 0.768 176.243 175.510 -0.058 0.000 1.107 257 N CA -0.247 52.768 53.050 -0.058 0.000 0.904 257 N CB 1.461 39.932 38.487 -0.028 0.000 1.500 257 N HN -0.091 nan 8.380 nan 0.000 0.510 258 A N 2.069 124.862 122.820 -0.045 0.000 2.208 258 A HA 0.083 4.403 4.320 0.000 0.000 0.209 258 A C 0.936 178.507 177.584 -0.022 0.000 1.161 258 A CA 0.116 52.132 52.037 -0.036 0.000 0.782 258 A CB -0.105 18.877 19.000 -0.031 0.000 0.816 258 A HN 0.521 nan 8.150 nan 0.000 0.477 259 S N 0.486 116.176 115.700 -0.017 0.000 2.546 259 S HA 0.024 4.494 4.470 0.000 0.000 0.290 259 S C 0.977 175.573 174.600 -0.006 0.000 1.262 259 S CA -0.056 58.139 58.200 -0.009 0.000 1.083 259 S CB 0.050 63.246 63.200 -0.006 0.000 0.859 259 S HN 0.581 nan 8.310 nan 0.000 0.495 260 E N 2.424 122.622 120.200 -0.003 0.000 2.333 260 E HA -0.187 4.163 4.350 0.000 0.000 0.200 260 E C 0.462 177.065 176.600 0.005 0.000 1.010 260 E CA 1.300 57.700 56.400 0.001 0.000 0.841 260 E CB 0.003 29.704 29.700 0.002 0.000 0.757 260 E HN 0.790 nan 8.360 nan 0.000 0.508 261 D N -0.801 119.602 120.400 0.005 0.000 2.670 261 D HA 0.168 4.808 4.640 0.000 0.000 0.255 261 D C -0.538 175.768 176.300 0.010 0.000 1.286 261 D CA -0.431 53.575 54.000 0.009 0.000 0.830 261 D CB 0.276 41.082 40.800 0.010 0.000 1.065 261 D HN 0.001 nan 8.370 nan 0.000 0.486 262 A N 1.309 124.132 122.820 0.006 0.000 2.621 262 A HA 0.438 4.758 4.320 0.000 0.000 0.329 262 A C 0.311 177.901 177.584 0.009 0.000 1.458 262 A CA -0.776 51.263 52.037 0.004 0.000 1.052 262 A CB 0.263 19.260 19.000 -0.004 0.000 1.142 262 A HN 0.015 nan 8.150 nan 0.000 0.523 263 R N 2.554 123.065 120.500 0.018 0.000 2.594 263 R HA 0.296 4.636 4.340 0.000 0.000 0.272 263 R C -2.467 173.845 176.300 0.021 0.000 1.074 263 R CA -1.923 54.193 56.100 0.026 0.000 1.105 263 R CB -0.069 30.253 30.300 0.036 0.000 1.008 263 R HN 0.507 nan 8.270 nan 0.000 0.472 264 P HA 0.235 nan 4.420 nan 0.000 0.276 264 P C -0.291 177.018 177.300 0.016 0.000 1.244 264 P CA -0.258 62.841 63.100 -0.001 0.000 0.801 264 P CB 0.782 32.451 31.700 -0.052 0.000 1.006 265 I N 1.407 121.994 120.570 0.029 0.000 2.321 265 I HA 0.193 4.363 4.170 0.000 0.000 0.291 265 I C -0.028 176.106 176.117 0.028 0.000 0.998 265 I CA -0.871 60.472 61.300 0.072 0.000 1.227 265 I CB 1.519 39.604 38.000 0.143 0.000 1.368 265 I HN -0.005 nan 8.210 nan 0.000 0.466 266 V N 7.852 127.772 119.914 0.009 0.000 2.370 266 V HA 0.389 4.509 4.120 0.000 0.000 0.279 266 V C 0.011 176.123 176.094 0.029 0.000 1.029 266 V CA -0.552 61.743 62.300 -0.008 0.000 0.870 266 V CB 1.463 33.278 31.823 -0.012 0.000 0.984 266 V HN 0.460 nan 8.190 nan 0.000 0.451 267 L N 5.672 126.915 121.223 0.033 0.000 2.287 267 L HA 0.596 4.936 4.340 0.000 0.000 0.287 267 L C -0.604 176.310 176.870 0.073 0.000 1.022 267 L CA -0.673 54.194 54.840 0.045 0.000 0.814 267 L CB 1.788 43.864 42.059 0.028 0.000 1.217 267 L HN 0.340 nan 8.230 nan 0.000 0.420 268 V N 2.405 122.380 119.914 0.102 0.000 2.334 268 V HA 0.499 4.619 4.120 0.000 0.000 0.281 268 V C 0.593 176.752 176.094 0.109 0.000 1.016 268 V CA -0.458 61.917 62.300 0.124 0.000 0.832 268 V CB 1.438 33.361 31.823 0.167 0.000 0.999 268 V HN 0.861 nan 8.190 nan 0.000 0.439 269 G N 3.521 112.377 108.800 0.093 0.000 2.335 269 G HA2 0.403 4.363 3.960 0.000 0.000 0.314 269 G HA3 0.403 4.363 3.960 0.000 0.000 0.314 269 G C -0.273 174.665 174.900 0.063 0.000 1.129 269 G CA -0.627 44.522 45.100 0.082 0.000 0.912 269 G HN 0.688 nan 8.290 nan 0.000 0.443 270 K N 2.047 122.480 120.400 0.056 0.000 2.419 270 K HA 0.217 4.537 4.320 0.000 0.000 0.282 270 K C 0.824 177.438 176.600 0.022 0.000 1.056 270 K CA 0.129 56.427 56.287 0.018 0.000 1.035 270 K CB 0.243 32.761 32.500 0.031 0.000 0.921 270 K HN 0.413 nan 8.250 nan 0.000 0.472 271 G N 6.031 114.832 108.800 0.001 0.000 4.804 271 G HA2 0.187 4.147 3.960 0.000 0.000 0.310 271 G HA3 0.187 4.147 3.960 0.000 0.000 0.310 271 G C -0.310 174.594 174.900 0.008 0.000 1.389 271 G CA -0.508 44.606 45.100 0.024 0.000 1.106 271 G HN 0.484 nan 8.290 nan 0.000 0.595 272 L N 2.853 124.066 121.223 -0.016 0.000 2.433 272 L HA 0.115 4.455 4.340 0.000 0.000 0.284 272 L C 2.086 178.948 176.870 -0.014 0.000 1.120 272 L CA 0.410 55.234 54.840 -0.026 0.000 0.879 272 L CB 0.194 42.216 42.059 -0.061 0.000 1.232 272 L HN 0.471 nan 8.230 nan 0.000 0.454 273 T N 1.018 115.587 114.554 0.025 0.000 2.929 273 T HA -0.123 4.227 4.350 0.000 0.000 0.271 273 T C 0.365 175.126 174.700 0.102 0.000 1.085 273 T CA 0.774 62.898 62.100 0.041 0.000 1.125 273 T CB -0.002 68.896 68.868 0.050 0.000 0.874 273 T HN 0.241 nan 8.240 nan 0.000 0.494 274 F N 0.252 120.161 119.950 -0.070 0.000 2.665 274 F HA 0.505 5.032 4.527 0.000 0.000 0.308 274 F C -2.345 173.424 175.800 -0.052 0.000 1.112 274 F CA -1.720 56.230 58.000 -0.084 0.000 0.972 274 F CB 2.103 41.054 39.000 -0.081 0.000 1.295 274 F HN -0.104 nan 8.300 nan 0.000 0.440 275 D N 1.786 121.565 120.400 -1.035 0.000 2.421 275 D HA 0.247 4.887 4.640 0.000 0.000 0.254 275 D C 0.145 176.009 176.300 -0.727 0.000 1.238 275 D CA 0.155 53.797 54.000 -0.597 0.000 0.919 275 D CB 1.510 42.087 40.800 -0.372 0.000 1.152 275 D HN 0.459 nan 8.370 nan 0.000 0.552 276 S N 1.931 117.461 115.700 -0.282 0.000 2.528 276 S HA 0.294 4.764 4.470 0.000 0.000 0.219 276 S C 1.664 176.244 174.600 -0.033 0.000 0.985 276 S CA 0.754 58.938 58.200 -0.027 0.000 0.914 276 S CB 0.274 63.601 63.200 0.212 0.000 0.776 276 S HN 0.806 nan 8.310 nan 0.000 0.526 277 G N 0.449 109.218 108.800 -0.051 0.000 2.254 277 G HA2 0.176 4.136 3.960 0.000 0.000 0.225 277 G HA3 0.176 4.136 3.960 0.000 0.000 0.225 277 G C 1.195 176.101 174.900 0.010 0.000 1.003 277 G CA 0.264 45.350 45.100 -0.024 0.000 0.622 277 G HN 1.820 nan 8.290 nan 0.000 0.507 278 G N 0.250 109.074 108.800 0.041 0.000 2.525 278 G HA2 -0.109 3.851 3.960 0.000 0.000 0.248 278 G HA3 -0.109 3.851 3.960 0.000 0.000 0.248 278 G C 0.882 175.786 174.900 0.008 0.000 1.238 278 G CA 0.359 45.494 45.100 0.059 0.000 0.926 278 G HN 0.958 nan 8.290 nan 0.000 0.574 279 I N 1.213 121.763 120.570 -0.033 0.000 2.335 279 I HA -0.076 4.094 4.170 0.000 0.000 0.251 279 I C 2.201 178.287 176.117 -0.053 0.000 1.129 279 I CA 2.080 63.351 61.300 -0.048 0.000 1.402 279 I CB -1.336 36.613 38.000 -0.085 0.000 1.069 279 I HN 0.334 nan 8.210 nan 0.000 0.424 280 S N 1.800 117.456 115.700 -0.074 0.000 4.069 280 S HA 0.231 4.701 4.470 0.000 0.000 0.192 280 S C 0.604 175.186 174.600 -0.031 0.000 1.441 280 S CA -0.261 57.904 58.200 -0.057 0.000 0.994 280 S CB -0.792 62.363 63.200 -0.076 0.000 1.456 280 S HN 0.188 nan 8.310 nan 0.000 0.458 281 I N 2.342 122.902 120.570 -0.015 0.000 2.815 281 I HA -0.038 4.132 4.170 0.000 0.000 0.291 281 I C 0.556 176.674 176.117 0.002 0.000 1.209 281 I CA 0.229 61.530 61.300 0.002 0.000 1.431 281 I CB 0.474 38.483 38.000 0.014 0.000 1.351 281 I HN 0.285 nan 8.210 nan 0.000 0.585 282 K N 7.154 127.557 120.400 0.006 0.000 2.138 282 K HA 0.340 4.660 4.320 0.000 0.000 0.251 282 K C -2.214 174.399 176.600 0.022 0.000 1.015 282 K CA -1.227 55.065 56.287 0.007 0.000 0.917 282 K CB 0.030 32.527 32.500 -0.005 0.000 1.021 282 K HN 0.393 nan 8.250 nan 0.000 0.485 283 P HA 0.075 nan 4.420 nan 0.000 0.273 283 P C 0.044 177.368 177.300 0.039 0.000 1.250 283 P CA -0.172 62.945 63.100 0.028 0.000 0.793 283 P CB 0.691 32.408 31.700 0.027 0.000 1.011 284 S N -0.957 114.766 115.700 0.038 0.000 2.368 284 S HA -0.111 4.359 4.470 0.000 0.000 0.224 284 S C 0.708 175.338 174.600 0.050 0.000 1.029 284 S CA 0.860 59.087 58.200 0.045 0.000 0.988 284 S CB -0.555 62.665 63.200 0.034 0.000 0.838 284 S HN 0.574 nan 8.310 nan 0.000 0.462 285 E N 0.985 121.212 120.200 0.045 0.000 2.606 285 E HA 0.261 4.611 4.350 0.000 0.000 0.248 285 E C 1.013 177.652 176.600 0.065 0.000 1.005 285 E CA 0.755 57.184 56.400 0.050 0.000 0.946 285 E CB -0.418 29.309 29.700 0.044 0.000 0.928 285 E HN 0.358 nan 8.360 nan 0.000 0.494 286 G N 4.618 113.460 108.800 0.071 0.000 2.166 286 G HA2 -0.386 3.574 3.960 0.000 0.000 0.260 286 G HA3 -0.386 3.574 3.960 0.000 0.000 0.260 286 G C 0.909 175.864 174.900 0.092 0.000 0.986 286 G CA 0.588 45.742 45.100 0.091 0.000 0.683 286 G HN 0.613 nan 8.290 nan 0.000 0.527 287 M N 0.862 120.514 119.600 0.088 0.000 2.279 287 M HA -0.078 4.402 4.480 0.000 0.000 0.264 287 M C 2.530 178.924 176.300 0.157 0.000 1.062 287 M CA 2.372 57.737 55.300 0.109 0.000 1.099 287 M CB -0.370 32.322 32.600 0.153 0.000 1.394 287 M HN 0.564 nan 8.290 nan 0.000 0.426 288 D N -0.215 120.253 120.400 0.114 0.000 2.228 288 D HA -0.254 4.386 4.640 0.000 0.000 0.203 288 D C 0.982 177.262 176.300 -0.034 0.000 0.988 288 D CA 1.320 55.364 54.000 0.073 0.000 0.864 288 D CB -0.738 40.059 40.800 -0.005 0.000 0.928 288 D HN 0.535 nan 8.370 nan 0.000 0.469 289 E N -0.434 119.731 120.200 -0.059 0.000 2.409 289 E HA -0.059 4.291 4.350 0.000 0.000 0.198 289 E C 1.669 177.999 176.600 -0.451 0.000 1.024 289 E CA 0.226 56.489 56.400 -0.227 0.000 0.861 289 E CB -0.061 29.669 29.700 0.050 0.000 0.788 289 E HN 0.288 nan 8.360 nan 0.000 0.521 290 M N 0.918 120.348 119.600 -0.284 0.000 2.686 290 M HA -0.079 4.401 4.480 0.000 0.000 0.246 290 M C 1.770 177.827 176.300 -0.405 0.000 1.096 290 M CA 1.035 56.068 55.300 -0.446 0.000 1.076 290 M CB -0.588 31.579 32.600 -0.720 0.000 1.504 290 M HN 0.084 nan 8.290 nan 0.000 0.524 291 K N -0.951 119.263 120.400 -0.309 0.000 2.365 291 K HA -0.121 4.199 4.320 0.000 0.000 0.199 291 K C 0.728 177.062 176.600 -0.443 0.000 1.045 291 K CA 1.037 57.167 56.287 -0.263 0.000 0.962 291 K CB -0.269 32.002 32.500 -0.382 0.000 0.759 291 K HN 0.187 nan 8.250 nan 0.000 0.469 292 Y N 1.444 121.468 120.300 -0.459 0.000 2.466 292 Y HA 0.078 4.628 4.550 0.000 0.000 0.272 292 Y C 0.985 176.678 175.900 -0.345 0.000 1.169 292 Y CA -0.317 57.471 58.100 -0.521 0.000 1.285 292 Y CB -0.031 37.752 38.460 -1.127 0.000 1.078 292 Y HN 0.157 nan 8.280 nan 0.000 0.523 293 D N 0.237 120.527 120.400 -0.183 0.000 2.363 293 D HA -0.059 4.581 4.640 0.000 0.000 0.226 293 D C 1.306 177.601 176.300 -0.009 0.000 1.020 293 D CA 0.607 54.566 54.000 -0.068 0.000 0.892 293 D CB 0.077 40.797 40.800 -0.134 0.000 0.900 293 D HN 0.326 nan 8.370 nan 0.000 0.531 294 M N -2.549 117.050 119.600 -0.002 0.000 2.356 294 M HA 0.291 4.771 4.480 0.000 0.000 0.262 294 M C 1.425 177.767 176.300 0.070 0.000 1.097 294 M CA -0.213 55.105 55.300 0.030 0.000 0.991 294 M CB -0.724 31.891 32.600 0.024 0.000 1.450 294 M HN -0.172 nan 8.290 nan 0.000 0.495 295 C N 1.492 120.854 119.300 0.103 0.000 2.410 295 C HA 0.007 4.467 4.460 0.000 0.000 0.281 295 C C 2.797 177.852 174.990 0.108 0.000 1.318 295 C CA 1.450 60.547 59.018 0.131 0.000 1.776 295 C CB -1.654 26.201 27.740 0.192 0.000 1.942 295 C HN 0.841 nan 8.230 nan 0.000 0.508 296 G N 0.294 109.153 108.800 0.099 0.000 2.421 296 G HA2 -0.056 3.904 3.960 0.000 0.000 0.216 296 G HA3 -0.056 3.904 3.960 0.000 0.000 0.216 296 G C 1.874 176.825 174.900 0.084 0.000 1.171 296 G CA 0.958 46.108 45.100 0.083 0.000 0.775 296 G HN 0.600 nan 8.290 nan 0.000 0.543 297 A N 1.030 123.901 122.820 0.086 0.000 1.969 297 A HA 0.336 4.656 4.320 0.000 0.000 0.218 297 A C 2.777 180.436 177.584 0.125 0.000 1.169 297 A CA 2.039 54.135 52.037 0.098 0.000 0.635 297 A CB -0.641 18.411 19.000 0.086 0.000 0.810 297 A HN 0.729 nan 8.150 nan 0.000 0.445 298 A N 0.013 122.901 122.820 0.114 0.000 1.902 298 A HA 0.154 4.474 4.320 0.000 0.000 0.217 298 A C 2.504 180.184 177.584 0.160 0.000 1.181 298 A CA 2.072 54.190 52.037 0.135 0.000 0.623 298 A CB -0.999 18.068 19.000 0.111 0.000 0.818 298 A HN 1.001 nan 8.150 nan 0.000 0.443 299 A N -0.534 122.352 122.820 0.111 0.000 1.877 299 A HA 0.001 4.321 4.320 0.000 0.000 0.216 299 A C 2.228 179.858 177.584 0.077 0.000 1.186 299 A CA 1.770 53.856 52.037 0.081 0.000 0.620 299 A CB -1.047 17.984 19.000 0.050 0.000 0.822 299 A HN 0.407 nan 8.150 nan 0.000 0.443 300 V N -1.231 118.734 119.914 0.084 0.000 2.282 300 V HA -0.324 3.796 4.120 0.000 0.000 0.249 300 V C 2.389 178.521 176.094 0.062 0.000 1.057 300 V CA 2.318 64.656 62.300 0.063 0.000 1.032 300 V CB -1.073 30.797 31.823 0.078 0.000 0.645 300 V HN 0.732 nan 8.190 nan 0.000 0.447 301 Y N 1.733 122.043 120.300 0.018 0.000 2.181 301 Y HA -0.116 4.434 4.550 0.000 0.000 0.288 301 Y C 2.329 178.230 175.900 0.002 0.000 1.146 301 Y CA 1.746 59.854 58.100 0.014 0.000 1.164 301 Y CB -0.795 37.685 38.460 0.033 0.000 0.982 301 Y HN 0.190 nan 8.280 nan 0.000 0.515 302 G N -0.343 108.526 108.800 0.115 0.000 2.440 302 G HA2 -0.255 3.705 3.960 0.000 0.000 0.218 302 G HA3 -0.255 3.705 3.960 0.000 0.000 0.218 302 G C 1.686 176.522 174.900 -0.107 0.000 1.154 302 G CA 1.464 46.579 45.100 0.024 0.000 0.767 302 G HN 0.369 nan 8.290 nan 0.000 0.552 303 V N 1.303 121.166 119.914 -0.086 0.000 2.343 303 V HA -0.199 3.921 4.120 0.000 0.000 0.247 303 V C 2.974 178.945 176.094 -0.205 0.000 1.051 303 V CA 1.788 64.020 62.300 -0.113 0.000 1.036 303 V CB -0.372 31.412 31.823 -0.065 0.000 0.654 303 V HN 0.279 nan 8.190 nan 0.000 0.451 304 M N -0.582 118.869 119.600 -0.249 0.000 2.117 304 M HA -0.145 4.335 4.480 0.000 0.000 0.262 304 M C 2.289 178.328 176.300 -0.434 0.000 1.065 304 M CA 1.636 56.740 55.300 -0.326 0.000 1.114 304 M CB -1.333 31.093 32.600 -0.291 0.000 1.361 304 M HN 0.282 nan 8.290 nan 0.000 0.408 305 R N -0.033 120.185 120.500 -0.469 0.000 2.081 305 R HA -0.142 4.198 4.340 0.000 0.000 0.235 305 R C 2.269 178.366 176.300 -0.338 0.000 1.131 305 R CA 1.253 57.102 56.100 -0.418 0.000 0.960 305 R CB -0.228 29.885 30.300 -0.311 0.000 0.856 305 R HN 0.268 nan 8.270 nan 0.000 0.436 306 M N 0.574 120.019 119.600 -0.259 0.000 2.086 306 M HA -0.140 4.340 4.480 0.000 0.000 0.261 306 M C 2.054 178.185 176.300 -0.282 0.000 1.067 306 M CA 1.577 56.755 55.300 -0.204 0.000 1.116 306 M CB -0.572 31.937 32.600 -0.152 0.000 1.348 306 M HN 0.160 nan 8.290 nan 0.000 0.407 307 V N 0.953 120.637 119.914 -0.383 0.000 2.427 307 V HA -0.150 3.970 4.120 0.000 0.000 0.248 307 V C 2.518 178.196 176.094 -0.693 0.000 1.051 307 V CA 1.802 63.786 62.300 -0.526 0.000 1.048 307 V CB -0.761 30.686 31.823 -0.628 0.000 0.666 307 V HN 0.596 nan 8.190 nan 0.000 0.456 308 A N -0.549 121.830 122.820 -0.735 0.000 1.930 308 A HA -0.240 4.080 4.320 0.000 0.000 0.217 308 A C 2.198 179.490 177.584 -0.486 0.000 1.175 308 A CA 1.865 53.439 52.037 -0.771 0.000 0.627 308 A CB -0.560 17.604 19.000 -1.393 0.000 0.815 308 A HN 0.721 nan 8.150 nan 0.000 0.443 309 E N -0.022 119.959 120.200 -0.365 0.000 2.077 309 E HA -0.132 4.218 4.350 0.000 0.000 0.193 309 E C 1.692 178.288 176.600 -0.007 0.000 0.989 309 E CA 1.120 57.494 56.400 -0.043 0.000 0.800 309 E CB -0.203 29.495 29.700 -0.004 0.000 0.746 309 E HN 0.601 nan 8.360 nan 0.000 0.452 310 L N 0.172 121.349 121.223 -0.076 0.000 2.492 310 L HA 0.026 4.366 4.340 0.000 0.000 0.223 310 L C 0.577 177.447 176.870 -0.001 0.000 1.132 310 L CA 0.374 55.200 54.840 -0.023 0.000 0.850 310 L CB -0.180 41.847 42.059 -0.054 0.000 0.966 310 L HN 0.217 nan 8.230 nan 0.000 0.454 311 Q N 0.475 120.266 119.800 -0.015 0.000 2.453 311 Q HA -0.191 4.149 4.340 0.000 0.000 0.294 311 Q C -0.289 175.794 176.000 0.137 0.000 1.295 311 Q CA 0.182 56.055 55.803 0.117 0.000 0.853 311 Q CB -1.928 26.891 28.738 0.135 0.000 1.193 311 Q HN 0.464 nan 8.270 nan 0.000 0.461 312 L N 0.674 121.921 121.223 0.040 0.000 2.543 312 L HA 0.003 4.343 4.340 0.000 0.000 0.285 312 L C -1.270 175.704 176.870 0.173 0.000 1.236 312 L CA -1.139 53.734 54.840 0.055 0.000 0.871 312 L CB -0.110 41.922 42.059 -0.045 0.000 1.121 312 L HN -0.017 nan 8.230 nan 0.000 0.501 313 P HA 0.113 nan 4.420 nan 0.000 0.249 313 P C -0.576 176.759 177.300 0.058 0.000 1.686 313 P CA 0.459 63.599 63.100 0.068 0.000 0.873 313 P CB -0.436 31.286 31.700 0.036 0.000 1.828 314 I N -4.605 116.035 120.570 0.117 0.000 3.279 314 I HA 0.567 4.738 4.170 0.000 0.000 0.315 314 I C -0.906 175.290 176.117 0.131 0.000 1.187 314 I CA -1.463 59.887 61.300 0.082 0.000 0.953 314 I CB 2.058 40.085 38.000 0.044 0.000 1.279 314 I HN -0.380 nan 8.210 nan 0.000 0.465 315 N N 1.865 120.606 118.700 0.068 0.000 2.392 315 N HA 0.673 5.413 4.740 0.000 0.000 0.283 315 N C -1.189 174.369 175.510 0.079 0.000 1.003 315 N CA -0.379 52.704 53.050 0.054 0.000 0.892 315 N CB 2.446 40.921 38.487 -0.020 0.000 1.193 315 N HN 0.469 nan 8.380 nan 0.000 0.487 316 V N 2.711 122.705 119.914 0.134 0.000 2.760 316 V HA 0.548 4.668 4.120 0.000 0.000 0.309 316 V C -0.191 175.905 176.094 0.004 0.000 1.077 316 V CA -0.717 61.620 62.300 0.063 0.000 0.910 316 V CB 2.276 34.132 31.823 0.054 0.000 1.008 316 V HN 0.481 nan 8.190 nan 0.000 0.424 317 I N 2.853 123.379 120.570 -0.073 0.000 2.436 317 I HA 0.690 4.860 4.170 0.000 0.000 0.289 317 I C 0.480 176.556 176.117 -0.067 0.000 1.010 317 I CA -0.368 60.847 61.300 -0.141 0.000 1.098 317 I CB 2.129 39.902 38.000 -0.378 0.000 1.266 317 I HN 0.768 nan 8.210 nan 0.000 0.434 318 G N 5.630 114.411 108.800 -0.031 0.000 2.417 318 G HA2 0.619 4.579 3.960 0.000 0.000 0.320 318 G HA3 0.619 4.579 3.960 0.000 0.000 0.320 318 G C -1.002 173.927 174.900 0.049 0.000 1.204 318 G CA -0.353 44.754 45.100 0.012 0.000 0.923 318 G HN 0.319 nan 8.290 nan 0.000 0.466 319 V N 3.505 123.467 119.914 0.080 0.000 2.448 319 V HA 0.395 4.515 4.120 0.000 0.000 0.295 319 V C -0.012 176.145 176.094 0.106 0.000 1.025 319 V CA -0.668 61.696 62.300 0.108 0.000 0.859 319 V CB 1.495 33.406 31.823 0.147 0.000 0.988 319 V HN 0.606 nan 8.190 nan 0.000 0.431 320 L N 4.496 125.784 121.223 0.107 0.000 2.272 320 L HA 0.609 4.949 4.340 0.000 0.000 0.284 320 L C 0.648 177.585 176.870 0.111 0.000 1.045 320 L CA -0.483 54.421 54.840 0.106 0.000 0.842 320 L CB 1.307 43.432 42.059 0.109 0.000 1.224 320 L HN 0.730 nan 8.230 nan 0.000 0.430 321 A N 3.080 125.960 122.820 0.101 0.000 2.922 321 A HA 0.511 4.831 4.320 0.000 0.000 0.298 321 A C 0.827 178.479 177.584 0.113 0.000 1.588 321 A CA -0.279 51.836 52.037 0.130 0.000 1.288 321 A CB -0.354 18.635 19.000 -0.019 0.000 1.130 321 A HN 0.751 nan 8.150 nan 0.000 0.557 322 G N 0.012 108.920 108.800 0.182 0.000 2.380 322 G HA2 0.447 4.407 3.960 0.000 0.000 0.262 322 G HA3 0.447 4.407 3.960 0.000 0.000 0.262 322 G C -0.392 174.623 174.900 0.191 0.000 1.243 322 G CA 0.028 45.211 45.100 0.139 0.000 0.865 322 G HN 0.973 nan 8.290 nan 0.000 0.513 323 C N 1.541 120.905 119.300 0.108 0.000 3.312 323 C HA 0.732 5.192 4.460 0.000 0.000 0.332 323 C C -1.192 173.831 174.990 0.056 0.000 1.340 323 C CA -0.761 58.321 59.018 0.107 0.000 1.265 323 C CB 1.576 29.353 27.740 0.061 0.000 1.563 323 C HN 0.880 nan 8.230 nan 0.000 0.471 324 E N 2.378 122.613 120.200 0.058 0.000 2.263 324 E HA 0.372 4.722 4.350 0.000 0.000 0.268 324 E C -1.509 175.128 176.600 0.061 0.000 0.884 324 E CA -0.296 56.144 56.400 0.067 0.000 0.766 324 E CB 1.263 31.015 29.700 0.086 0.000 1.196 324 E HN 0.591 nan 8.360 nan 0.000 0.416 325 N N 5.274 124.009 118.700 0.058 0.000 2.527 325 N HA 0.247 4.987 4.740 0.000 0.000 0.236 325 N C -1.185 174.392 175.510 0.111 0.000 0.999 325 N CA -0.123 52.970 53.050 0.072 0.000 0.935 325 N CB 0.483 38.995 38.487 0.042 0.000 1.132 325 N HN 0.426 nan 8.380 nan 0.000 0.511 326 M N 3.269 122.942 119.600 0.122 0.000 2.591 326 M HA 0.536 5.016 4.480 0.000 0.000 0.306 326 M C -2.446 173.917 176.300 0.106 0.000 1.190 326 M CA -2.051 53.322 55.300 0.121 0.000 0.889 326 M CB 1.802 34.463 32.600 0.103 0.000 1.728 326 M HN 0.322 nan 8.290 nan 0.000 0.458 327 P HA 0.731 nan 4.420 nan 0.000 0.281 327 P C -0.397 176.936 177.300 0.054 0.000 1.264 327 P CA 0.008 63.146 63.100 0.063 0.000 0.824 327 P CB 1.814 33.542 31.700 0.046 0.000 1.092 328 G N -0.816 108.011 108.800 0.044 0.000 2.337 328 G HA2 0.296 4.256 3.960 0.000 0.000 0.298 328 G HA3 0.296 4.256 3.960 0.000 0.000 0.298 328 G C 0.566 175.487 174.900 0.034 0.000 1.335 328 G CA -0.140 44.982 45.100 0.036 0.000 0.875 328 G HN 0.481 nan 8.290 nan 0.000 0.579 329 G N -0.808 108.008 108.800 0.027 0.000 2.498 329 G HA2 0.008 3.968 3.960 0.000 0.000 0.219 329 G HA3 0.008 3.968 3.960 0.000 0.000 0.219 329 G C 1.177 176.095 174.900 0.031 0.000 1.119 329 G CA 1.179 46.293 45.100 0.024 0.000 0.766 329 G HN 0.637 nan 8.290 nan 0.000 0.552 330 R N -0.229 120.295 120.500 0.041 0.000 2.577 330 R HA 0.473 4.813 4.340 0.000 0.000 0.344 330 R C 0.557 176.903 176.300 0.076 0.000 1.037 330 R CA -0.063 56.066 56.100 0.049 0.000 1.102 330 R CB 0.835 31.159 30.300 0.041 0.000 1.313 330 R HN 0.218 nan 8.270 nan 0.000 0.561 331 A N 1.415 124.288 122.820 0.089 0.000 2.322 331 A HA 0.299 4.619 4.320 0.000 0.000 0.269 331 A C -0.201 177.506 177.584 0.205 0.000 1.094 331 A CA -0.548 51.581 52.037 0.154 0.000 0.807 331 A CB 0.059 19.141 19.000 0.136 0.000 1.047 331 A HN 0.306 nan 8.150 nan 0.000 0.487 332 Y N 0.430 120.741 120.300 0.019 0.000 2.379 332 Y HA 0.599 5.149 4.550 0.000 0.000 0.337 332 Y C 0.118 176.023 175.900 0.009 0.000 1.238 332 Y CA -1.184 56.926 58.100 0.017 0.000 1.405 332 Y CB 0.218 38.693 38.460 0.025 0.000 1.310 332 Y HN 0.678 nan 8.280 nan 0.000 0.569 333 R N 1.452 121.886 120.500 -0.110 0.000 2.892 333 R HA 0.582 4.922 4.340 0.000 0.000 0.265 333 R C -2.958 173.199 176.300 -0.238 0.000 1.025 333 R CA -2.371 53.605 56.100 -0.207 0.000 0.982 333 R CB 0.385 30.631 30.300 -0.090 0.000 1.185 333 R HN 0.386 nan 8.270 nan 0.000 0.484 334 P HA 0.083 nan 4.420 nan 0.000 0.267 334 P C 0.423 177.659 177.300 -0.106 0.000 1.205 334 P CA 1.058 64.063 63.100 -0.158 0.000 0.765 334 P CB 0.821 32.448 31.700 -0.123 0.000 0.828 335 G N 2.280 111.032 108.800 -0.080 0.000 2.284 335 G HA2 -0.182 3.778 3.960 0.000 0.000 0.216 335 G HA3 -0.182 3.778 3.960 0.000 0.000 0.216 335 G C 0.020 174.887 174.900 -0.054 0.000 1.009 335 G CA -0.384 44.665 45.100 -0.085 0.000 0.625 335 G HN 0.490 nan 8.290 nan 0.000 0.501 336 D N 0.410 120.796 120.400 -0.022 0.000 2.419 336 D HA 0.428 5.068 4.640 0.000 0.000 0.236 336 D C 0.330 176.670 176.300 0.065 0.000 1.165 336 D CA 0.416 54.434 54.000 0.031 0.000 0.882 336 D CB 1.615 42.468 40.800 0.089 0.000 1.201 336 D HN 0.270 nan 8.370 nan 0.000 0.443 337 V N 3.118 123.076 119.914 0.074 0.000 2.407 337 V HA 0.205 4.325 4.120 0.000 0.000 0.291 337 V C -0.474 175.687 176.094 0.111 0.000 1.018 337 V CA -0.827 61.535 62.300 0.102 0.000 0.842 337 V CB 1.459 33.339 31.823 0.094 0.000 0.996 337 V HN 0.270 nan 8.190 nan 0.000 0.426 338 L N 4.013 125.323 121.223 0.146 0.000 2.322 338 L HA 0.573 4.913 4.340 0.000 0.000 0.279 338 L C 0.609 177.572 176.870 0.156 0.000 1.036 338 L CA 0.086 55.017 54.840 0.153 0.000 0.807 338 L CB 1.633 43.802 42.059 0.182 0.000 1.226 338 L HN 0.557 nan 8.230 nan 0.000 0.433 339 T N 1.715 116.361 114.554 0.152 0.000 2.781 339 T HA 0.364 4.714 4.350 0.000 0.000 0.305 339 T C 0.546 175.381 174.700 0.225 0.000 1.001 339 T CA -0.536 61.663 62.100 0.165 0.000 0.950 339 T CB 0.433 69.379 68.868 0.130 0.000 0.955 339 T HN 0.770 nan 8.240 nan 0.000 0.471 340 T N 1.516 116.197 114.554 0.212 0.000 2.766 340 T HA 0.207 4.557 4.350 0.000 0.000 0.295 340 T C 1.673 176.478 174.700 0.175 0.000 1.024 340 T CA -0.713 61.513 62.100 0.210 0.000 1.018 340 T CB 0.533 69.595 68.868 0.323 0.000 1.002 340 T HN 0.536 nan 8.240 nan 0.000 0.532 341 M N 1.212 120.890 119.600 0.130 0.000 2.149 341 M HA -0.130 4.350 4.480 0.000 0.000 0.261 341 M C 2.204 178.569 176.300 0.108 0.000 1.064 341 M CA 2.167 57.522 55.300 0.090 0.000 1.102 341 M CB -0.467 32.181 32.600 0.080 0.000 1.369 341 M HN 0.902 nan 8.290 nan 0.000 0.408 342 S N -1.030 114.766 115.700 0.160 0.000 2.555 342 S HA 0.124 4.594 4.470 0.000 0.000 0.230 342 S C 1.510 176.139 174.600 0.048 0.000 0.978 342 S CA 0.803 59.064 58.200 0.102 0.000 0.934 342 S CB -0.351 62.922 63.200 0.120 0.000 0.766 342 S HN 0.800 nan 8.310 nan 0.000 0.533 343 G N 0.208 109.056 108.800 0.080 0.000 2.234 343 G HA2 -0.250 3.710 3.960 0.000 0.000 0.235 343 G HA3 -0.250 3.710 3.960 0.000 0.000 0.235 343 G C -0.059 174.865 174.900 0.039 0.000 0.997 343 G CA 0.068 45.200 45.100 0.054 0.000 0.623 343 G HN 0.616 nan 8.290 nan 0.000 0.514 344 Q N 1.499 121.311 119.800 0.020 0.000 2.373 344 Q HA 0.488 4.828 4.340 0.000 0.000 0.255 344 Q C 0.592 176.639 176.000 0.079 0.000 0.980 344 Q CA 0.691 56.484 55.803 -0.017 0.000 0.882 344 Q CB 0.786 29.412 28.738 -0.186 0.000 1.249 344 Q HN 0.529 nan 8.270 nan 0.000 0.438 345 T N -1.865 112.729 114.554 0.066 0.000 2.902 345 T HA 0.623 4.973 4.350 0.000 0.000 0.283 345 T C -0.319 174.472 174.700 0.151 0.000 1.009 345 T CA -0.803 61.365 62.100 0.114 0.000 1.051 345 T CB 1.121 70.045 68.868 0.093 0.000 0.999 345 T HN 0.272 nan 8.240 nan 0.000 0.474 346 V N 2.217 122.251 119.914 0.201 0.000 2.577 346 V HA 0.427 4.547 4.120 0.000 0.000 0.303 346 V C -0.082 176.143 176.094 0.219 0.000 1.042 346 V CA -0.937 61.519 62.300 0.260 0.000 0.872 346 V CB 1.632 33.687 31.823 0.388 0.000 0.998 346 V HN 1.062 nan 8.190 nan 0.000 0.423 347 E N 3.461 123.785 120.200 0.207 0.000 2.194 347 E HA 0.429 4.779 4.350 0.000 0.000 0.284 347 E C -1.024 175.662 176.600 0.143 0.000 1.035 347 E CA -0.445 56.056 56.400 0.168 0.000 0.836 347 E CB 1.545 31.359 29.700 0.192 0.000 1.070 347 E HN 0.518 nan 8.360 nan 0.000 0.401 348 V N 7.319 127.294 119.914 0.103 0.000 2.408 348 V HA 0.049 4.169 4.120 0.000 0.000 0.267 348 V C 1.088 177.180 176.094 -0.003 0.000 1.047 348 V CA 0.033 62.366 62.300 0.055 0.000 0.937 348 V CB 0.922 32.766 31.823 0.036 0.000 0.999 348 V HN 0.824 nan 8.190 nan 0.000 0.472 349 L N 3.210 124.431 121.223 -0.004 0.000 2.463 349 L HA 0.326 4.666 4.340 0.000 0.000 0.219 349 L C 0.843 177.680 176.870 -0.055 0.000 1.088 349 L CA 0.494 55.325 54.840 -0.016 0.000 0.849 349 L CB 0.227 42.296 42.059 0.016 0.000 1.012 349 L HN 0.673 nan 8.230 nan 0.000 0.468 350 N N -0.372 118.283 118.700 -0.076 0.000 2.519 350 N HA 0.030 4.770 4.740 0.000 0.000 0.291 350 N C 0.542 175.977 175.510 -0.124 0.000 1.107 350 N CA 0.109 53.103 53.050 -0.093 0.000 0.904 350 N CB 1.660 40.114 38.487 -0.056 0.000 1.500 350 N HN -0.052 nan 8.380 nan 0.000 0.510 351 T N -0.807 113.622 114.554 -0.209 0.000 3.155 351 T HA -0.072 4.278 4.350 0.000 0.000 0.264 351 T C 0.867 175.553 174.700 -0.022 0.000 1.160 351 T CA 0.826 62.770 62.100 -0.260 0.000 1.075 351 T CB 0.058 68.625 68.868 -0.501 0.000 0.921 351 T HN 0.343 nan 8.240 nan 0.000 0.533 352 D N 1.324 121.702 120.400 -0.037 0.000 2.350 352 D HA 0.255 4.895 4.640 0.000 0.000 0.213 352 D C 1.095 177.383 176.300 -0.020 0.000 1.031 352 D CA 0.068 54.058 54.000 -0.017 0.000 0.861 352 D CB -0.191 40.591 40.800 -0.029 0.000 0.926 352 D HN 0.528 nan 8.370 nan 0.000 0.520 353 A N 1.129 123.930 122.820 -0.031 0.000 3.293 353 A HA 0.171 4.491 4.320 0.000 0.000 0.282 353 A C 1.356 178.901 177.584 -0.066 0.000 1.394 353 A CA -0.371 51.624 52.037 -0.069 0.000 1.118 353 A CB -0.207 18.726 19.000 -0.112 0.000 1.133 353 A HN 0.174 nan 8.150 nan 0.000 0.627 354 E N 0.258 120.451 120.200 -0.012 0.000 2.250 354 E HA -0.033 4.317 4.350 0.000 0.000 0.192 354 E C 1.526 178.074 176.600 -0.088 0.000 0.986 354 E CA 1.230 57.633 56.400 0.005 0.000 0.849 354 E CB -0.857 28.877 29.700 0.057 0.000 0.797 354 E HN 0.376 nan 8.360 nan 0.000 0.482 355 G N 2.811 111.559 108.800 -0.088 0.000 2.440 355 G HA2 -0.347 3.613 3.960 0.000 0.000 0.218 355 G HA3 -0.347 3.613 3.960 0.000 0.000 0.218 355 G C 1.881 176.710 174.900 -0.119 0.000 1.154 355 G CA 1.347 46.388 45.100 -0.099 0.000 0.767 355 G HN 0.465 nan 8.290 nan 0.000 0.552 356 R N 0.178 120.592 120.500 -0.143 0.000 2.189 356 R HA 0.178 4.518 4.340 0.000 0.000 0.223 356 R C 2.134 178.370 176.300 -0.107 0.000 1.092 356 R CA 0.861 56.873 56.100 -0.148 0.000 0.989 356 R CB -0.513 29.580 30.300 -0.345 0.000 0.876 356 R HN 0.387 nan 8.270 nan 0.000 0.457 357 L N 0.728 121.863 121.223 -0.147 0.000 2.240 357 L HA 0.003 4.343 4.340 0.000 0.000 0.211 357 L C 2.282 179.063 176.870 -0.148 0.000 1.106 357 L CA 0.274 55.066 54.840 -0.079 0.000 0.793 357 L CB -0.049 41.983 42.059 -0.045 0.000 0.927 357 L HN 0.015 nan 8.230 nan 0.000 0.446 358 V N 0.069 119.833 119.914 -0.250 0.000 2.407 358 V HA -0.190 3.930 4.120 0.000 0.000 0.245 358 V C 2.324 178.201 176.094 -0.362 0.000 1.041 358 V CA 1.241 63.241 62.300 -0.501 0.000 1.040 358 V CB -0.053 31.360 31.823 -0.682 0.000 0.671 358 V HN 0.301 nan 8.190 nan 0.000 0.455 359 L N 0.460 121.553 121.223 -0.215 0.000 2.056 359 L HA -0.213 4.127 4.340 0.000 0.000 0.207 359 L C 2.880 179.674 176.870 -0.127 0.000 1.078 359 L CA 1.802 56.576 54.840 -0.109 0.000 0.749 359 L CB -0.972 41.070 42.059 -0.028 0.000 0.901 359 L HN 0.639 nan 8.230 nan 0.000 0.433 360 C N -0.950 118.186 119.300 -0.273 0.000 2.398 360 C HA -0.186 4.274 4.460 0.000 0.000 0.276 360 C C 2.264 177.045 174.990 -0.348 0.000 1.222 360 C CA 0.719 59.333 59.018 -0.674 0.000 1.746 360 C CB -1.071 25.722 27.740 -1.579 0.000 2.039 360 C HN 0.480 nan 8.230 nan 0.000 0.470 361 D N 0.991 121.292 120.400 -0.164 0.000 2.144 361 D HA -0.061 4.579 4.640 0.000 0.000 0.199 361 D C 2.384 178.760 176.300 0.126 0.000 0.984 361 D CA 1.330 55.345 54.000 0.025 0.000 0.834 361 D CB -0.307 40.550 40.800 0.097 0.000 0.955 361 D HN 0.473 nan 8.370 nan 0.000 0.465 362 V N 0.725 120.713 119.914 0.124 0.000 2.548 362 V HA -0.150 3.970 4.120 0.000 0.000 0.249 362 V C 2.466 178.705 176.094 0.241 0.000 1.055 362 V CA 0.867 63.286 62.300 0.199 0.000 1.065 362 V CB -0.310 31.607 31.823 0.157 0.000 0.681 362 V HN 0.203 nan 8.190 nan 0.000 0.462 363 L N -0.406 120.918 121.223 0.168 0.000 2.141 363 L HA -0.124 4.216 4.340 0.000 0.000 0.209 363 L C 2.527 179.559 176.870 0.269 0.000 1.094 363 L CA 1.581 56.560 54.840 0.232 0.000 0.763 363 L CB -0.813 41.329 42.059 0.139 0.000 0.908 363 L HN 0.331 nan 8.230 nan 0.000 0.437 364 T N -1.551 113.126 114.554 0.205 0.000 2.851 364 T HA -0.197 4.153 4.350 0.000 0.000 0.262 364 T C 1.701 176.496 174.700 0.158 0.000 1.043 364 T CA 0.957 63.165 62.100 0.180 0.000 1.140 364 T CB -0.329 68.637 68.868 0.165 0.000 0.872 364 T HN 0.276 nan 8.240 nan 0.000 0.446 365 Y N 2.743 123.081 120.300 0.063 0.000 2.151 365 Y HA -0.218 4.332 4.550 0.000 0.000 0.284 365 Y C 2.245 178.121 175.900 -0.040 0.000 1.166 365 Y CA 1.446 59.551 58.100 0.009 0.000 1.163 365 Y CB -0.467 38.016 38.460 0.038 0.000 0.974 365 Y HN 0.120 nan 8.280 nan 0.000 0.511 366 V N -0.384 119.626 119.914 0.160 0.000 3.510 366 V HA -0.119 4.001 4.120 0.000 0.000 0.270 366 V C 1.569 177.666 176.094 0.005 0.000 1.201 366 V CA 1.437 63.808 62.300 0.118 0.000 1.166 366 V CB -1.046 30.993 31.823 0.360 0.000 0.825 366 V HN 0.618 nan 8.190 nan 0.000 0.484 367 E N 2.648 122.872 120.200 0.039 0.000 2.338 367 E HA -0.248 4.102 4.350 0.000 0.000 0.197 367 E C 2.148 178.696 176.600 -0.086 0.000 1.007 367 E CA 1.054 57.516 56.400 0.104 0.000 0.849 367 E CB -0.525 29.292 29.700 0.194 0.000 0.774 367 E HN 0.807 nan 8.360 nan 0.000 0.506 368 R N 0.888 121.180 120.500 -0.346 0.000 2.241 368 R HA -0.098 4.242 4.340 0.000 0.000 0.224 368 R C 0.935 177.012 176.300 -0.371 0.000 1.101 368 R CA 1.126 56.961 56.100 -0.441 0.000 0.995 368 R CB -0.450 29.430 30.300 -0.700 0.000 0.870 368 R HN 0.143 nan 8.270 nan 0.000 0.463 369 F N 1.498 121.401 119.950 -0.078 0.000 2.797 369 F HA 0.231 4.758 4.527 0.000 0.000 0.302 369 F C 0.034 175.818 175.800 -0.028 0.000 1.130 369 F CA -0.269 57.702 58.000 -0.048 0.000 1.387 369 F CB -0.193 38.783 39.000 -0.040 0.000 1.107 369 F HN 0.036 nan 8.300 nan 0.000 0.577 370 E N 0.374 120.642 120.200 0.114 0.000 2.228 370 E HA -0.200 4.150 4.350 0.000 0.000 0.213 370 E C -2.282 174.375 176.600 0.094 0.000 1.282 370 E CA -0.242 56.214 56.400 0.093 0.000 0.707 370 E CB -1.403 28.337 29.700 0.067 0.000 1.150 370 E HN 0.232 nan 8.360 nan 0.000 0.362 371 P HA -0.107 nan 4.420 nan 0.000 0.267 371 P C 0.538 177.859 177.300 0.036 0.000 1.200 371 P CA 0.374 63.485 63.100 0.018 0.000 0.772 371 P CB 0.993 32.621 31.700 -0.120 0.000 0.855 372 E N 1.777 122.002 120.200 0.042 0.000 2.122 372 E HA 0.031 4.381 4.350 0.000 0.000 0.190 372 E C 0.106 176.754 176.600 0.080 0.000 0.977 372 E CA 0.665 57.102 56.400 0.060 0.000 0.820 372 E CB 0.288 30.023 29.700 0.058 0.000 0.770 372 E HN 0.582 nan 8.360 nan 0.000 0.462 373 A N 0.243 123.110 122.820 0.077 0.000 2.549 373 A HA 0.587 4.907 4.320 0.000 0.000 0.297 373 A C -1.372 176.231 177.584 0.031 0.000 1.061 373 A CA -0.609 51.494 52.037 0.111 0.000 0.690 373 A CB 2.032 21.156 19.000 0.206 0.000 1.287 373 A HN -0.057 nan 8.150 nan 0.000 0.402 374 V N 2.327 122.268 119.914 0.046 0.000 2.588 374 V HA 0.559 4.679 4.120 0.000 0.000 0.304 374 V C -0.794 175.394 176.094 0.155 0.000 1.042 374 V CA -0.177 62.137 62.300 0.023 0.000 0.877 374 V CB 1.524 33.224 31.823 -0.205 0.000 0.996 374 V HN 0.718 nan 8.190 nan 0.000 0.425 375 I N 4.111 124.728 120.570 0.078 0.000 2.468 375 I HA 0.405 4.575 4.170 0.000 0.000 0.285 375 I C -0.827 175.335 176.117 0.074 0.000 1.039 375 I CA -0.539 60.751 61.300 -0.017 0.000 1.074 375 I CB 2.073 39.979 38.000 -0.156 0.000 1.228 375 I HN 0.802 nan 8.210 nan 0.000 0.436 376 D N 6.127 126.617 120.400 0.150 0.000 2.193 376 D HA 0.544 5.184 4.640 0.000 0.000 0.249 376 D C -0.868 175.511 176.300 0.131 0.000 1.034 376 D CA -0.500 53.628 54.000 0.213 0.000 0.902 376 D CB 1.975 43.000 40.800 0.375 0.000 1.182 376 D HN 0.138 nan 8.370 nan 0.000 0.436 377 V N 0.727 120.706 119.914 0.109 0.000 2.443 377 V HA 0.803 4.923 4.120 0.000 0.000 0.293 377 V C -0.314 175.836 176.094 0.092 0.000 1.021 377 V CA -0.651 61.683 62.300 0.057 0.000 0.848 377 V CB 0.662 32.503 31.823 0.030 0.000 0.998 377 V HN 0.982 nan 8.190 nan 0.000 0.424 378 A N 2.723 125.599 122.820 0.094 0.000 2.547 378 A HA 0.760 5.080 4.320 0.000 0.000 0.297 378 A C -0.099 177.551 177.584 0.110 0.000 1.056 378 A CA -0.473 51.635 52.037 0.120 0.000 0.688 378 A CB 1.776 20.880 19.000 0.174 0.000 1.282 378 A HN 0.899 nan 8.150 nan 0.000 0.400 379 T N 1.308 115.938 114.554 0.127 0.000 3.176 379 T HA 0.377 4.728 4.350 0.000 0.000 0.301 379 T C 0.618 175.396 174.700 0.130 0.000 1.115 379 T CA -0.122 62.077 62.100 0.164 0.000 1.027 379 T CB 0.012 69.065 68.868 0.308 0.000 1.063 379 T HN 0.539 nan 8.240 nan 0.000 0.669 380 L N 3.136 124.427 121.223 0.113 0.000 2.269 380 L HA 0.339 4.679 4.340 0.000 0.000 0.200 380 L C 1.140 178.050 176.870 0.068 0.000 1.069 380 L CA 1.102 56.004 54.840 0.103 0.000 0.804 380 L CB 0.197 42.365 42.059 0.182 0.000 0.987 380 L HN 0.871 nan 8.230 nan 0.000 0.468 381 T N -4.459 110.128 114.554 0.056 0.000 2.886 381 T HA 0.506 4.856 4.350 0.000 0.000 0.292 381 T C 0.890 175.590 174.700 0.001 0.000 1.012 381 T CA -0.314 61.803 62.100 0.028 0.000 0.982 381 T CB 1.429 70.315 68.868 0.030 0.000 1.018 381 T HN 0.129 nan 8.240 nan 0.000 0.451 382 G N 1.068 109.868 108.800 0.000 0.000 2.432 382 G HA2 0.041 4.001 3.960 0.000 0.000 0.219 382 G HA3 0.041 4.001 3.960 0.000 0.000 0.219 382 G C 1.649 176.521 174.900 -0.047 0.000 1.135 382 G CA 0.735 45.821 45.100 -0.023 0.000 0.767 382 G HN 1.175 nan 8.290 nan 0.000 0.550 383 A N 0.074 122.878 122.820 -0.026 0.000 1.917 383 A HA -0.204 4.116 4.320 0.000 0.000 0.219 383 A C 2.575 180.127 177.584 -0.053 0.000 1.182 383 A CA 1.875 53.894 52.037 -0.029 0.000 0.633 383 A CB -1.271 17.727 19.000 -0.003 0.000 0.819 383 A HN 0.484 nan 8.150 nan 0.000 0.448 384 C N -0.963 118.304 119.300 -0.055 0.000 2.425 384 C HA -0.048 4.412 4.460 0.000 0.000 0.277 384 C C 2.730 177.632 174.990 -0.148 0.000 1.280 384 C CA 1.273 60.241 59.018 -0.082 0.000 1.744 384 C CB -1.408 26.288 27.740 -0.073 0.000 1.989 384 C HN 0.445 nan 8.230 nan 0.000 0.491 385 V N 0.644 120.448 119.914 -0.183 0.000 2.427 385 V HA -0.185 3.935 4.120 0.000 0.000 0.248 385 V C 2.169 178.101 176.094 -0.269 0.000 1.051 385 V CA 2.212 64.331 62.300 -0.303 0.000 1.048 385 V CB -0.547 31.081 31.823 -0.325 0.000 0.666 385 V HN 0.547 nan 8.190 nan 0.000 0.456 386 I N 0.244 120.713 120.570 -0.169 0.000 2.315 386 I HA -0.177 3.993 4.170 0.000 0.000 0.248 386 I C 2.578 178.621 176.117 -0.123 0.000 1.117 386 I CA 1.382 62.603 61.300 -0.132 0.000 1.404 386 I CB -0.424 37.529 38.000 -0.079 0.000 1.071 386 I HN 0.263 nan 8.210 nan 0.000 0.419 387 A N 0.271 123.025 122.820 -0.109 0.000 1.872 387 A HA -0.027 4.293 4.320 0.000 0.000 0.214 387 A C 2.051 179.558 177.584 -0.129 0.000 1.187 387 A CA 1.360 53.340 52.037 -0.094 0.000 0.614 387 A CB -0.459 18.503 19.000 -0.062 0.000 0.826 387 A HN 0.406 nan 8.150 nan 0.000 0.442 388 L N -1.717 119.414 121.223 -0.154 0.000 2.766 388 L HA 0.368 4.708 4.340 0.000 0.000 0.242 388 L C 1.260 177.996 176.870 -0.223 0.000 1.136 388 L CA 0.155 54.892 54.840 -0.172 0.000 0.933 388 L CB 0.003 41.986 42.059 -0.127 0.000 1.241 388 L HN 0.659 nan 8.230 nan 0.000 0.522 389 G N 0.356 108.970 108.800 -0.310 0.000 2.598 389 G HA2 -0.307 3.653 3.960 0.000 0.000 0.244 389 G HA3 -0.307 3.653 3.960 0.000 0.000 0.244 389 G C 0.249 174.765 174.900 -0.641 0.000 1.302 389 G CA 0.098 44.900 45.100 -0.496 0.000 0.903 389 G HN 0.296 nan 8.290 nan 0.000 0.575 390 H N 0.431 119.155 119.070 -0.575 0.000 2.553 390 H HA 0.107 4.663 4.556 0.000 0.000 0.265 390 H C 2.043 177.116 175.328 -0.426 0.000 0.964 390 H CA 1.229 56.965 56.048 -0.519 0.000 1.156 390 H CB 0.191 29.642 29.762 -0.518 0.000 1.411 390 H HN 0.597 nan 8.280 nan 0.000 0.558 391 H N -0.142 118.900 119.070 -0.047 0.000 2.520 391 H HA 0.242 4.798 4.556 0.000 0.000 0.279 391 H C 0.692 175.984 175.328 -0.060 0.000 0.990 391 H CA 0.411 56.428 56.048 -0.051 0.000 1.288 391 H CB 1.413 31.140 29.762 -0.059 0.000 1.446 391 H HN 0.173 nan 8.280 nan 0.000 0.538 392 I N 1.321 121.900 120.570 0.014 0.000 2.533 392 I HA 0.134 4.304 4.170 0.000 0.000 0.290 392 I C -0.196 175.901 176.117 -0.034 0.000 1.056 392 I CA -0.595 60.708 61.300 0.005 0.000 1.057 392 I CB 2.518 40.529 38.000 0.018 0.000 1.240 392 I HN -0.170 nan 8.210 nan 0.000 0.423 393 T N 3.771 118.309 114.554 -0.027 0.000 2.907 393 T HA 0.288 4.638 4.350 0.000 0.000 0.298 393 T C 0.495 175.167 174.700 -0.047 0.000 1.017 393 T CA -0.335 61.729 62.100 -0.061 0.000 1.118 393 T CB 1.033 69.857 68.868 -0.074 0.000 0.948 393 T HN 0.776 nan 8.240 nan 0.000 0.531 394 G N 1.630 110.375 108.800 -0.091 0.000 2.370 394 G HA2 0.524 4.484 3.960 0.000 0.000 0.272 394 G HA3 0.524 4.484 3.960 0.000 0.000 0.272 394 G C -0.988 173.810 174.900 -0.170 0.000 1.208 394 G CA -0.422 44.628 45.100 -0.083 0.000 0.856 394 G HN 0.660 nan 8.290 nan 0.000 0.500 395 L N 2.205 123.345 121.223 -0.139 0.000 2.386 395 L HA 0.876 5.216 4.340 0.000 0.000 0.271 395 L C -0.404 176.353 176.870 -0.189 0.000 0.993 395 L CA -0.720 53.992 54.840 -0.214 0.000 0.819 395 L CB 1.949 43.888 42.059 -0.199 0.000 1.294 395 L HN 0.553 nan 8.230 nan 0.000 0.414 396 M N 4.161 123.623 119.600 -0.230 0.000 2.550 396 M HA 0.890 5.370 4.480 0.000 0.000 0.292 396 M C -1.035 175.045 176.300 -0.366 0.000 1.221 396 M CA -0.287 54.907 55.300 -0.177 0.000 0.873 396 M CB 2.514 35.116 32.600 0.002 0.000 1.727 396 M HN 0.762 nan 8.290 nan 0.000 0.459 397 A N 1.162 123.824 122.820 -0.265 0.000 2.599 397 A HA 0.692 5.012 4.320 0.000 0.000 0.290 397 A C -1.048 176.565 177.584 0.048 0.000 1.101 397 A CA -0.720 51.144 52.037 -0.289 0.000 0.674 397 A CB 1.046 19.899 19.000 -0.244 0.000 1.277 397 A HN 0.910 nan 8.150 nan 0.000 0.419 398 N N -0.191 118.656 118.700 0.244 0.000 2.177 398 N HA 0.207 4.947 4.740 0.000 0.000 0.218 398 N C -0.439 175.226 175.510 0.259 0.000 1.182 398 N CA 0.252 53.482 53.050 0.300 0.000 0.882 398 N CB 0.239 38.976 38.487 0.418 0.000 1.052 398 N HN 0.648 nan 8.380 nan 0.000 0.519 399 H N -0.089 119.018 119.070 0.061 0.000 3.108 399 H HA 0.430 4.987 4.556 0.000 0.000 0.329 399 H C 0.101 175.401 175.328 -0.047 0.000 0.978 399 H CA -0.668 55.400 56.048 0.034 0.000 1.413 399 H CB 0.772 30.582 29.762 0.080 0.000 1.670 399 H HN -0.146 nan 8.280 nan 0.000 0.512 400 N N 4.884 123.387 118.700 -0.329 0.000 2.104 400 N HA -0.103 4.637 4.740 0.000 0.000 0.190 400 N C -1.168 174.063 175.510 -0.464 0.000 1.024 400 N CA 1.206 54.014 53.050 -0.403 0.000 0.853 400 N CB -0.915 37.416 38.487 -0.259 0.000 1.008 400 N HN 0.538 nan 8.380 nan 0.000 0.424 401 P HA -0.114 nan 4.420 nan 0.000 0.215 401 P C 1.831 179.099 177.300 -0.054 0.000 1.157 401 P CA 0.679 63.673 63.100 -0.177 0.000 0.874 401 P CB -0.014 31.570 31.700 -0.192 0.000 0.790 402 L N -0.312 120.905 121.223 -0.011 0.000 2.046 402 L HA -0.109 4.231 4.340 0.000 0.000 0.208 402 L C 2.203 179.034 176.870 -0.065 0.000 1.077 402 L CA 2.121 57.020 54.840 0.099 0.000 0.747 402 L CB -1.631 40.538 42.059 0.184 0.000 0.896 402 L HN -0.119 nan 8.230 nan 0.000 0.432 403 A N -1.199 121.504 122.820 -0.196 0.000 1.883 403 A HA -0.265 4.055 4.320 0.000 0.000 0.217 403 A C 2.214 179.650 177.584 -0.246 0.000 1.186 403 A CA 1.905 53.772 52.037 -0.284 0.000 0.624 403 A CB -1.017 17.748 19.000 -0.392 0.000 0.822 403 A HN 0.684 nan 8.150 nan 0.000 0.444 404 H N -0.417 118.602 119.070 -0.084 0.000 2.353 404 H HA -0.081 4.475 4.556 0.000 0.000 0.300 404 H C 2.069 177.388 175.328 -0.014 0.000 1.090 404 H CA 1.619 57.626 56.048 -0.068 0.000 1.327 404 H CB -0.409 29.314 29.762 -0.065 0.000 1.383 404 H HN 0.685 nan 8.280 nan 0.000 0.508 405 E N 0.401 120.691 120.200 0.150 0.000 2.058 405 E HA -0.134 4.216 4.350 0.000 0.000 0.194 405 E C 2.429 179.150 176.600 0.202 0.000 0.997 405 E CA 0.764 57.292 56.400 0.214 0.000 0.801 405 E CB -0.044 29.871 29.700 0.358 0.000 0.746 405 E HN 0.309 nan 8.360 nan 0.000 0.450 406 L N 0.640 121.898 121.223 0.059 0.000 2.056 406 L HA -0.190 4.150 4.340 0.000 0.000 0.207 406 L C 2.393 179.245 176.870 -0.029 0.000 1.078 406 L CA 0.491 55.295 54.840 -0.059 0.000 0.749 406 L CB -0.319 41.592 42.059 -0.247 0.000 0.901 406 L HN 0.210 nan 8.230 nan 0.000 0.433 407 I N 0.336 120.882 120.570 -0.041 0.000 2.179 407 I HA -0.274 3.896 4.170 0.000 0.000 0.242 407 I C 2.869 178.987 176.117 0.002 0.000 1.088 407 I CA 1.679 62.956 61.300 -0.040 0.000 1.357 407 I CB -1.469 36.490 38.000 -0.069 0.000 1.051 407 I HN 0.195 nan 8.210 nan 0.000 0.409 408 A N 1.003 123.844 122.820 0.035 0.000 1.883 408 A HA -0.187 4.133 4.320 0.000 0.000 0.217 408 A C 2.593 180.208 177.584 0.052 0.000 1.186 408 A CA 2.370 54.431 52.037 0.040 0.000 0.624 408 A CB -0.926 18.112 19.000 0.063 0.000 0.822 408 A HN 0.430 nan 8.150 nan 0.000 0.444 409 A N 0.250 123.127 122.820 0.094 0.000 1.908 409 A HA -0.138 4.182 4.320 0.000 0.000 0.218 409 A C 2.537 180.153 177.584 0.053 0.000 1.181 409 A CA 2.594 54.699 52.037 0.113 0.000 0.627 409 A CB -1.093 18.020 19.000 0.188 0.000 0.818 409 A HN 1.139 nan 8.150 nan 0.000 0.445 410 S N -0.185 115.529 115.700 0.024 0.000 2.399 410 S HA -0.204 4.266 4.470 0.000 0.000 0.231 410 S C 1.639 176.230 174.600 -0.016 0.000 1.022 410 S CA 1.569 59.770 58.200 0.002 0.000 0.983 410 S CB -0.412 62.784 63.200 -0.006 0.000 0.803 410 S HN 0.681 nan 8.310 nan 0.000 0.480 411 E N 1.108 121.294 120.200 -0.024 0.000 2.076 411 E HA -0.084 4.266 4.350 0.000 0.000 0.190 411 E C 2.510 179.016 176.600 -0.156 0.000 0.979 411 E CA 1.158 57.520 56.400 -0.063 0.000 0.807 411 E CB -0.202 29.470 29.700 -0.048 0.000 0.761 411 E HN 0.668 nan 8.360 nan 0.000 0.454 412 Q N 0.378 120.079 119.800 -0.164 0.000 2.096 412 Q HA -0.148 4.192 4.340 0.000 0.000 0.204 412 Q C 2.294 177.969 176.000 -0.543 0.000 0.982 412 Q CA 1.888 57.459 55.803 -0.386 0.000 0.850 412 Q CB -0.105 28.587 28.738 -0.076 0.000 0.901 412 Q HN 0.221 nan 8.270 nan 0.000 0.422 413 S N -1.019 114.593 115.700 -0.147 0.000 2.527 413 S HA 0.137 4.607 4.470 0.000 0.000 0.222 413 S C 1.367 175.947 174.600 -0.034 0.000 0.985 413 S CA 0.303 58.503 58.200 -0.000 0.000 0.921 413 S CB 0.248 63.498 63.200 0.084 0.000 0.772 413 S HN 0.524 nan 8.310 nan 0.000 0.529 414 G N 1.250 109.997 108.800 -0.088 0.000 2.212 414 G HA2 -0.192 3.768 3.960 0.000 0.000 0.255 414 G HA3 -0.192 3.768 3.960 0.000 0.000 0.255 414 G C -0.329 174.558 174.900 -0.020 0.000 1.062 414 G CA 0.156 45.222 45.100 -0.057 0.000 0.815 414 G HN 0.670 nan 8.290 nan 0.000 0.497 415 D N -0.279 120.112 120.400 -0.014 0.000 2.621 415 D HA 0.213 4.853 4.640 0.000 0.000 0.274 415 D C 0.959 177.257 176.300 -0.002 0.000 1.215 415 D CA -0.590 53.408 54.000 -0.005 0.000 0.810 415 D CB 0.159 40.959 40.800 -0.000 0.000 1.248 415 D HN 0.419 nan 8.370 nan 0.000 0.517 416 R N 0.633 121.138 120.500 0.008 0.000 2.734 416 R HA 0.587 4.927 4.340 0.000 0.000 0.266 416 R C 0.033 176.354 176.300 0.035 0.000 1.044 416 R CA -0.029 56.089 56.100 0.030 0.000 1.128 416 R CB 0.987 31.320 30.300 0.056 0.000 1.010 416 R HN 0.335 nan 8.270 nan 0.000 0.461 417 A N 2.334 125.188 122.820 0.055 0.000 2.527 417 A HA 0.638 4.958 4.320 0.000 0.000 0.293 417 A C -1.847 175.835 177.584 0.163 0.000 1.117 417 A CA -0.672 51.397 52.037 0.052 0.000 0.723 417 A CB 2.089 21.070 19.000 -0.032 0.000 1.313 417 A HN 0.768 nan 8.150 nan 0.000 0.411 418 W N 1.893 123.142 121.300 -0.085 0.000 3.042 418 W HA 0.444 5.104 4.660 0.000 0.000 0.337 418 W C -0.751 175.716 176.519 -0.086 0.000 1.086 418 W CA -0.426 56.876 57.345 -0.071 0.000 1.236 418 W CB 1.495 30.920 29.460 -0.059 0.000 1.381 418 W HN 0.909 nan 8.180 nan 0.000 0.472 419 R N 4.519 124.758 120.500 -0.436 0.000 2.438 419 R HA 0.448 4.788 4.340 0.000 0.000 0.287 419 R C -0.595 175.627 176.300 -0.130 0.000 1.077 419 R CA 0.107 56.042 56.100 -0.275 0.000 1.034 419 R CB 0.634 30.739 30.300 -0.325 0.000 0.993 419 R HN 0.532 nan 8.270 nan 0.000 0.459 420 L N 6.104 127.296 121.223 -0.051 0.000 2.334 420 L HA 0.571 4.911 4.340 0.000 0.000 0.273 420 L C -1.933 174.901 176.870 -0.061 0.000 1.013 420 L CA -2.308 52.527 54.840 -0.008 0.000 0.816 420 L CB 2.093 44.148 42.059 -0.006 0.000 1.278 420 L HN 0.603 nan 8.230 nan 0.000 0.431 421 P HA 0.323 nan 4.420 nan 0.000 0.279 421 P C -0.850 176.381 177.300 -0.115 0.000 1.252 421 P CA -0.424 62.643 63.100 -0.055 0.000 0.811 421 P CB 1.717 33.422 31.700 0.008 0.000 1.035 422 L N -0.075 121.133 121.223 -0.024 0.000 2.693 422 L HA 0.859 5.199 4.340 0.000 0.000 0.253 422 L C 0.751 177.700 176.870 0.132 0.000 1.155 422 L CA -0.641 54.206 54.840 0.011 0.000 1.026 422 L CB 1.024 43.139 42.059 0.094 0.000 1.817 422 L HN 0.708 nan 8.230 nan 0.000 0.556 423 G N -0.571 108.357 108.800 0.213 0.000 2.306 423 G HA2 -0.028 3.932 3.960 0.000 0.000 0.340 423 G HA3 -0.028 3.932 3.960 0.000 0.000 0.340 423 G C -0.647 174.395 174.900 0.237 0.000 1.630 423 G CA -0.621 44.636 45.100 0.261 0.000 0.937 423 G HN 0.496 nan 8.290 nan 0.000 0.693 424 D N 0.421 120.896 120.400 0.124 0.000 2.149 424 D HA -0.127 4.513 4.640 0.000 0.000 0.194 424 D C 2.204 178.529 176.300 0.041 0.000 1.001 424 D CA 1.938 55.980 54.000 0.069 0.000 0.849 424 D CB 0.159 40.979 40.800 0.033 0.000 0.939 424 D HN 0.752 nan 8.370 nan 0.000 0.449 425 E N -0.923 119.266 120.200 -0.019 0.000 2.204 425 E HA -0.173 4.177 4.350 0.000 0.000 0.195 425 E C 1.917 178.423 176.600 -0.156 0.000 0.990 425 E CA 0.678 56.996 56.400 -0.137 0.000 0.821 425 E CB -0.146 29.397 29.700 -0.262 0.000 0.750 425 E HN 0.472 nan 8.360 nan 0.000 0.477 426 Y N 0.863 121.187 120.300 0.040 0.000 2.286 426 Y HA -0.081 4.469 4.550 0.000 0.000 0.293 426 Y C 2.486 178.420 175.900 0.056 0.000 1.124 426 Y CA 0.603 58.734 58.100 0.051 0.000 1.178 426 Y CB 0.011 38.509 38.460 0.063 0.000 1.010 426 Y HN -0.056 nan 8.280 nan 0.000 0.536 427 Q N 0.641 120.559 119.800 0.197 0.000 2.135 427 Q HA -0.226 4.114 4.340 0.000 0.000 0.204 427 Q C 1.877 177.929 176.000 0.086 0.000 0.981 427 Q CA 1.482 57.361 55.803 0.125 0.000 0.856 427 Q CB -0.330 28.454 28.738 0.078 0.000 0.902 427 Q HN 0.618 nan 8.270 nan 0.000 0.425 428 E N 0.583 120.817 120.200 0.056 0.000 2.204 428 E HA -0.186 4.165 4.350 0.000 0.000 0.195 428 E C 1.874 178.498 176.600 0.039 0.000 0.990 428 E CA 0.669 57.086 56.400 0.028 0.000 0.821 428 E CB 0.046 29.746 29.700 -0.001 0.000 0.750 428 E HN 0.412 nan 8.360 nan 0.000 0.477 429 Q N -0.189 119.649 119.800 0.063 0.000 2.364 429 Q HA -0.049 4.291 4.340 0.000 0.000 0.207 429 Q C 1.613 177.665 176.000 0.088 0.000 0.970 429 Q CA 0.542 56.387 55.803 0.070 0.000 0.888 429 Q CB 0.166 28.960 28.738 0.093 0.000 0.951 429 Q HN 0.342 nan 8.270 nan 0.000 0.469 430 L N 0.477 121.763 121.223 0.105 0.000 2.591 430 L HA 0.085 4.425 4.340 0.000 0.000 0.228 430 L C 0.280 177.210 176.870 0.100 0.000 1.133 430 L CA -0.060 54.858 54.840 0.130 0.000 0.880 430 L CB 0.018 42.180 42.059 0.171 0.000 1.033 430 L HN 0.149 nan 8.230 nan 0.000 0.450 431 E N 0.768 121.005 120.200 0.062 0.000 2.452 431 E HA 0.037 4.387 4.350 0.000 0.000 0.261 431 E C 0.028 176.650 176.600 0.037 0.000 0.987 431 E CA 0.128 56.548 56.400 0.034 0.000 0.926 431 E CB 0.769 30.474 29.700 0.008 0.000 0.934 431 E HN 0.011 nan 8.360 nan 0.000 0.452 432 S N 2.441 118.155 115.700 0.024 0.000 2.526 432 S HA 0.267 4.737 4.470 0.000 0.000 0.293 432 S C 0.159 174.691 174.600 -0.113 0.000 1.092 432 S CA -0.879 57.336 58.200 0.025 0.000 0.980 432 S CB 0.942 64.209 63.200 0.113 0.000 1.048 432 S HN 0.444 nan 8.310 nan 0.000 0.483 433 N N 2.239 120.743 118.700 -0.328 0.000 2.461 433 N HA 0.179 4.919 4.740 0.000 0.000 0.188 433 N C -0.011 174.955 175.510 -0.905 0.000 1.134 433 N CA 0.589 53.245 53.050 -0.656 0.000 0.878 433 N CB -0.192 37.736 38.487 -0.933 0.000 0.972 433 N HN 0.613 nan 8.380 nan 0.000 0.456 434 F N -0.835 119.130 119.950 0.024 0.000 2.784 434 F HA 0.524 5.051 4.527 0.000 0.000 0.323 434 F C 0.883 176.701 175.800 0.029 0.000 1.085 434 F CA -0.460 57.555 58.000 0.024 0.000 1.196 434 F CB 0.356 39.372 39.000 0.026 0.000 1.053 434 F HN -0.139 nan 8.300 nan 0.000 0.578 435 A N -0.414 122.495 122.820 0.148 0.000 2.567 435 A HA 0.472 4.792 4.320 0.000 0.000 0.289 435 A C 0.081 177.703 177.584 0.063 0.000 1.177 435 A CA -0.469 51.639 52.037 0.117 0.000 0.694 435 A CB 0.315 19.409 19.000 0.156 0.000 1.292 435 A HN -0.065 nan 8.150 nan 0.000 0.425 436 D N 0.072 120.500 120.400 0.048 0.000 2.218 436 D HA -0.004 4.636 4.640 0.000 0.000 0.204 436 D C 0.729 177.038 176.300 0.015 0.000 0.976 436 D CA 2.292 56.294 54.000 0.005 0.000 0.853 436 D CB -0.160 40.621 40.800 -0.032 0.000 0.939 436 D HN 0.633 nan 8.370 nan 0.000 0.481 437 M N -2.472 117.172 119.600 0.073 0.000 2.643 437 M HA 0.606 5.086 4.480 0.000 0.000 0.276 437 M C -1.940 174.482 176.300 0.203 0.000 1.200 437 M CA -1.030 54.341 55.300 0.119 0.000 0.863 437 M CB 2.247 34.907 32.600 0.100 0.000 1.711 437 M HN -0.243 nan 8.290 nan 0.000 0.492 438 A N 1.332 124.281 122.820 0.214 0.000 2.269 438 A HA 0.606 4.926 4.320 0.000 0.000 0.319 438 A C 0.424 178.173 177.584 0.276 0.000 1.110 438 A CA -0.367 51.795 52.037 0.209 0.000 0.847 438 A CB 0.473 19.562 19.000 0.149 0.000 1.161 438 A HN 1.004 nan 8.150 nan 0.000 0.497 439 N N 0.147 118.937 118.700 0.150 0.000 2.398 439 N HA 0.054 4.794 4.740 0.000 0.000 0.188 439 N C 0.044 175.465 175.510 -0.148 0.000 1.122 439 N CA 0.768 53.769 53.050 -0.081 0.000 0.866 439 N CB -0.323 38.059 38.487 -0.176 0.000 0.970 439 N HN 0.732 nan 8.380 nan 0.000 0.462 440 I N -6.234 114.336 120.570 -0.001 0.000 2.994 440 I HA 0.666 4.836 4.170 0.000 0.000 0.306 440 I C 0.156 176.310 176.117 0.062 0.000 1.195 440 I CA -1.403 59.900 61.300 0.004 0.000 1.001 440 I CB 2.127 40.120 38.000 -0.011 0.000 1.244 440 I HN -0.229 nan 8.210 nan 0.000 0.437 441 G N 1.643 110.485 108.800 0.069 0.000 3.863 441 G HA2 0.616 4.576 3.960 0.000 0.000 0.290 441 G HA3 0.616 4.576 3.960 0.000 0.000 0.290 441 G C 0.438 175.380 174.900 0.070 0.000 1.018 441 G CA -0.134 45.018 45.100 0.086 0.000 0.824 441 G HN 1.516 nan 8.290 nan 0.000 0.507 442 G N 0.066 108.897 108.800 0.051 0.000 2.710 442 G HA2 -0.214 3.746 3.960 0.000 0.000 0.668 442 G HA3 -0.214 3.746 3.960 0.000 0.000 0.668 442 G C 0.602 175.528 174.900 0.043 0.000 1.320 442 G CA -0.199 44.926 45.100 0.042 0.000 0.860 442 G HN 0.316 nan 8.290 nan 0.000 0.538 443 R N 0.342 120.864 120.500 0.036 0.000 2.090 443 R HA 0.021 4.361 4.340 0.000 0.000 0.228 443 R C -1.322 175.006 176.300 0.047 0.000 1.110 443 R CA 1.304 57.424 56.100 0.033 0.000 0.973 443 R CB -0.938 29.376 30.300 0.023 0.000 0.869 443 R HN 0.408 nan 8.270 nan 0.000 0.440 444 P HA 0.076 nan 4.420 nan 0.000 0.266 444 P C -0.053 177.325 177.300 0.129 0.000 1.215 444 P CA 0.771 63.919 63.100 0.079 0.000 0.763 444 P CB 0.840 32.580 31.700 0.067 0.000 0.806 445 G N 3.199 112.081 108.800 0.137 0.000 2.198 445 G HA2 -0.282 3.678 3.960 0.000 0.000 0.260 445 G HA3 -0.282 3.678 3.960 0.000 0.000 0.260 445 G C 1.240 176.195 174.900 0.091 0.000 1.025 445 G CA 0.224 45.416 45.100 0.154 0.000 0.769 445 G HN 0.745 nan 8.290 nan 0.000 0.507 446 G N 0.248 109.087 108.800 0.066 0.000 2.503 446 G HA2 0.038 3.998 3.960 0.000 0.000 0.221 446 G HA3 0.038 3.998 3.960 0.000 0.000 0.221 446 G C 1.931 176.856 174.900 0.042 0.000 1.131 446 G CA 2.488 47.618 45.100 0.049 0.000 0.756 446 G HN 1.681 nan 8.290 nan 0.000 0.572 447 A N 0.188 123.025 122.820 0.028 0.000 1.968 447 A HA 0.228 4.548 4.320 0.000 0.000 0.217 447 A C 2.388 179.999 177.584 0.046 0.000 1.169 447 A CA 1.018 53.079 52.037 0.040 0.000 0.638 447 A CB -0.186 18.824 19.000 0.016 0.000 0.812 447 A HN 0.388 nan 8.150 nan 0.000 0.446 448 I N 0.253 120.806 120.570 -0.027 0.000 2.333 448 I HA -0.179 3.991 4.170 0.000 0.000 0.246 448 I C 2.774 178.882 176.117 -0.015 0.000 1.106 448 I CA 1.700 62.932 61.300 -0.114 0.000 1.411 448 I CB -0.432 37.286 38.000 -0.471 0.000 1.082 448 I HN 0.501 nan 8.210 nan 0.000 0.420 449 T N -0.779 113.811 114.554 0.059 0.000 2.915 449 T HA -0.032 4.318 4.350 0.000 0.000 0.269 449 T C 1.966 176.761 174.700 0.157 0.000 1.071 449 T CA 0.885 63.072 62.100 0.145 0.000 1.132 449 T CB -0.358 68.611 68.868 0.168 0.000 0.878 449 T HN 0.310 nan 8.240 nan 0.000 0.479 450 A N 1.789 124.676 122.820 0.112 0.000 1.930 450 A HA 0.284 4.604 4.320 0.000 0.000 0.217 450 A C 2.687 180.352 177.584 0.135 0.000 1.175 450 A CA 1.515 53.610 52.037 0.097 0.000 0.627 450 A CB -1.527 17.508 19.000 0.058 0.000 0.815 450 A HN 0.595 nan 8.150 nan 0.000 0.443 451 G N -0.897 107.992 108.800 0.148 0.000 2.402 451 G HA2 -0.228 3.732 3.960 0.000 0.000 0.216 451 G HA3 -0.228 3.732 3.960 0.000 0.000 0.216 451 G C 1.583 176.647 174.900 0.274 0.000 1.162 451 G CA 1.256 46.485 45.100 0.216 0.000 0.777 451 G HN 0.509 nan 8.290 nan 0.000 0.539 452 C N -0.083 119.343 119.300 0.209 0.000 2.413 452 C HA -0.038 4.422 4.460 0.000 0.000 0.276 452 C C 2.418 177.513 174.990 0.175 0.000 1.248 452 C CA 0.755 59.882 59.018 0.182 0.000 1.742 452 C CB -1.239 26.605 27.740 0.174 0.000 2.017 452 C HN 0.469 nan 8.230 nan 0.000 0.481 453 F N 1.501 121.505 119.950 0.089 0.000 2.069 453 F HA -0.168 4.359 4.527 0.000 0.000 0.298 453 F C 2.153 178.050 175.800 0.162 0.000 1.113 453 F CA 1.712 59.786 58.000 0.122 0.000 1.214 453 F CB -0.530 38.532 39.000 0.104 0.000 0.978 453 F HN 0.116 nan 8.300 nan 0.000 0.474 454 L N 0.157 121.578 121.223 0.330 0.000 2.042 454 L HA -0.257 4.083 4.340 0.000 0.000 0.210 454 L C 2.762 179.479 176.870 -0.256 0.000 1.076 454 L CA 1.573 56.478 54.840 0.109 0.000 0.749 454 L CB -1.157 40.981 42.059 0.131 0.000 0.893 454 L HN 0.380 nan 8.230 nan 0.000 0.432 455 S N -0.015 115.511 115.700 -0.291 0.000 2.440 455 S HA -0.203 4.267 4.470 0.000 0.000 0.238 455 S C 1.924 176.286 174.600 -0.397 0.000 1.010 455 S CA 0.837 58.723 58.200 -0.523 0.000 0.972 455 S CB -0.455 62.709 63.200 -0.060 0.000 0.774 455 S HN 0.426 nan 8.310 nan 0.000 0.501 456 R N -0.404 119.906 120.500 -0.317 0.000 2.316 456 R HA 0.128 4.468 4.340 0.000 0.000 0.202 456 R C 0.342 176.203 176.300 -0.731 0.000 1.029 456 R CA 0.819 56.615 56.100 -0.507 0.000 1.018 456 R CB -0.277 29.646 30.300 -0.629 0.000 0.888 456 R HN 0.553 nan 8.270 nan 0.000 0.471 457 F N -1.053 118.638 119.950 -0.432 0.000 2.706 457 F HA 0.100 4.627 4.527 0.000 0.000 0.313 457 F C 1.354 176.881 175.800 -0.455 0.000 1.096 457 F CA 0.022 57.805 58.000 -0.361 0.000 1.219 457 F CB 0.848 39.681 39.000 -0.277 0.000 1.051 457 F HN -0.131 nan 8.300 nan 0.000 0.568 458 T N -3.813 110.436 114.554 -0.510 0.000 3.228 458 T HA 0.238 4.588 4.350 0.000 0.000 0.278 458 T C 1.449 175.731 174.700 -0.696 0.000 1.014 458 T CA -0.270 61.356 62.100 -0.791 0.000 0.904 458 T CB -0.113 68.087 68.868 -1.113 0.000 1.110 458 T HN 0.095 nan 8.240 nan 0.000 0.541 459 R N 1.214 121.421 120.500 -0.489 0.000 2.189 459 R HA 0.132 4.472 4.340 0.000 0.000 0.223 459 R C 1.783 177.899 176.300 -0.307 0.000 1.092 459 R CA 0.846 56.751 56.100 -0.324 0.000 0.989 459 R CB -0.068 30.083 30.300 -0.247 0.000 0.876 459 R HN 0.389 nan 8.270 nan 0.000 0.457 460 K N -0.279 119.859 120.400 -0.437 0.000 2.444 460 K HA 0.015 4.336 4.320 0.000 0.000 0.193 460 K C -0.672 175.838 176.600 -0.151 0.000 1.024 460 K CA 0.345 56.472 56.287 -0.267 0.000 1.077 460 K CB 0.426 32.822 32.500 -0.173 0.000 0.833 460 K HN 0.127 nan 8.250 nan 0.000 0.517 461 Y N -3.109 117.199 120.300 0.013 0.000 2.689 461 Y HA 0.356 4.906 4.550 0.000 0.000 0.333 461 Y C -1.132 174.811 175.900 0.072 0.000 1.208 461 Y CA -2.261 55.860 58.100 0.034 0.000 1.055 461 Y CB -0.029 38.470 38.460 0.065 0.000 1.304 461 Y HN -0.264 nan 8.280 nan 0.000 0.455 462 N N 1.092 119.981 118.700 0.315 0.000 2.483 462 N HA 0.202 4.942 4.740 0.000 0.000 0.264 462 N C -1.408 174.396 175.510 0.490 0.000 1.197 462 N CA 0.300 53.483 53.050 0.223 0.000 0.927 462 N CB 0.561 39.048 38.487 -0.000 0.000 1.065 462 N HN 0.874 nan 8.380 nan 0.000 0.461 463 W N 1.732 123.170 121.300 0.230 0.000 3.138 463 W HA 0.659 5.319 4.660 0.000 0.000 0.331 463 W C -1.720 174.881 176.519 0.137 0.000 1.166 463 W CA -0.716 56.767 57.345 0.230 0.000 1.212 463 W CB 1.045 30.709 29.460 0.339 0.000 1.399 463 W HN 0.540 nan 8.180 nan 0.000 0.514 464 A N 3.442 125.822 122.820 -0.733 0.000 2.435 464 A HA 0.642 4.962 4.320 0.000 0.000 0.304 464 A C -2.211 174.773 177.584 -1.000 0.000 1.064 464 A CA -0.659 50.855 52.037 -0.872 0.000 0.727 464 A CB 1.511 20.233 19.000 -0.463 0.000 1.284 464 A HN 0.916 nan 8.150 nan 0.000 0.415 465 H N 1.354 119.879 119.070 -0.909 0.000 2.658 465 H HA 0.655 5.211 4.556 0.000 0.000 0.337 465 H C -1.782 173.396 175.328 -0.249 0.000 1.009 465 H CA -0.709 55.068 56.048 -0.451 0.000 1.231 465 H CB 0.820 30.424 29.762 -0.264 0.000 1.508 465 H HN 0.477 nan 8.280 nan 0.000 0.517 466 L N 4.851 125.777 121.223 -0.495 0.000 2.276 466 L HA 0.256 4.596 4.340 0.000 0.000 0.286 466 L C -0.170 176.411 176.870 -0.482 0.000 1.024 466 L CA -0.721 53.849 54.840 -0.450 0.000 0.826 466 L CB 1.173 43.090 42.059 -0.235 0.000 1.211 466 L HN 0.647 nan 8.230 nan 0.000 0.422 467 D N 4.971 125.062 120.400 -0.516 0.000 2.380 467 D HA 0.210 4.850 4.640 0.000 0.000 0.230 467 D C 0.575 176.793 176.300 -0.136 0.000 1.154 467 D CA -0.261 53.587 54.000 -0.253 0.000 0.859 467 D CB 1.106 41.813 40.800 -0.156 0.000 1.045 467 D HN 0.526 nan 8.370 nan 0.000 0.495 468 I N 0.775 121.302 120.570 -0.072 0.000 3.856 468 I HA 0.346 4.516 4.170 0.000 0.000 0.333 468 I C 1.459 177.545 176.117 -0.051 0.000 1.525 468 I CA -0.631 60.634 61.300 -0.058 0.000 1.173 468 I CB 0.555 38.543 38.000 -0.020 0.000 1.175 468 I HN 0.166 nan 8.210 nan 0.000 0.424 469 A N 1.658 124.444 122.820 -0.057 0.000 2.024 469 A HA -0.005 4.315 4.320 0.000 0.000 0.220 469 A C 2.215 179.592 177.584 -0.345 0.000 1.164 469 A CA 1.873 53.855 52.037 -0.092 0.000 0.643 469 A CB -0.852 18.120 19.000 -0.046 0.000 0.806 469 A HN 0.603 nan 8.150 nan 0.000 0.451 470 G N -1.583 107.038 108.800 -0.298 0.000 2.656 470 G HA2 0.098 4.058 3.960 0.000 0.000 0.211 470 G HA3 0.098 4.058 3.960 0.000 0.000 0.211 470 G C 1.435 176.182 174.900 -0.255 0.000 1.137 470 G CA 1.376 46.256 45.100 -0.366 0.000 0.802 470 G HN 0.646 nan 8.290 nan 0.000 0.527 471 T N -2.286 112.147 114.554 -0.203 0.000 3.022 471 T HA 0.457 4.807 4.350 0.000 0.000 0.250 471 T C 2.276 176.908 174.700 -0.113 0.000 1.060 471 T CA 0.983 63.001 62.100 -0.137 0.000 1.013 471 T CB 0.555 69.370 68.868 -0.088 0.000 0.982 471 T HN 0.169 nan 8.240 nan 0.000 0.508 472 A N 0.929 123.698 122.820 -0.084 0.000 2.119 472 A HA 0.459 4.779 4.320 0.000 0.000 0.217 472 A C 0.595 178.227 177.584 0.081 0.000 1.153 472 A CA 0.242 52.314 52.037 0.059 0.000 0.692 472 A CB -0.671 18.469 19.000 0.233 0.000 0.799 472 A HN 0.905 nan 8.150 nan 0.000 0.458 473 W N -0.943 120.202 121.300 -0.260 0.000 3.059 473 W HA 0.631 5.291 4.660 0.000 0.000 0.329 473 W C -0.956 175.372 176.519 -0.317 0.000 1.246 473 W CA -1.056 56.021 57.345 -0.447 0.000 1.190 473 W CB 0.430 29.320 29.460 -0.951 0.000 1.423 473 W HN 0.135 nan 8.180 nan 0.000 0.571 474 R N 1.452 121.890 120.500 -0.104 0.000 2.803 474 R HA 0.868 5.208 4.340 0.000 0.000 0.276 474 R C -0.527 175.797 176.300 0.039 0.000 0.978 474 R CA -0.549 55.430 56.100 -0.201 0.000 0.939 474 R CB 1.864 32.051 30.300 -0.188 0.000 1.179 474 R HN 0.748 nan 8.270 nan 0.000 0.472 475 S N -0.013 115.666 115.700 -0.034 0.000 2.713 475 S HA 0.887 5.358 4.470 0.000 0.000 0.296 475 S C 0.542 175.159 174.600 0.027 0.000 1.114 475 S CA -0.243 58.012 58.200 0.091 0.000 0.997 475 S CB 1.188 64.461 63.200 0.122 0.000 1.249 475 S HN 1.280 nan 8.310 nan 0.000 0.534 476 G N 0.601 109.430 108.800 0.049 0.000 2.660 476 G HA2 -0.190 3.770 3.960 0.000 0.000 0.215 476 G HA3 -0.190 3.770 3.960 0.000 0.000 0.215 476 G C 0.173 175.097 174.900 0.040 0.000 1.345 476 G CA 0.172 45.290 45.100 0.030 0.000 0.877 476 G HN 0.736 nan 8.290 nan 0.000 0.549 477 K N -0.096 120.323 120.400 0.031 0.000 2.059 477 K HA 0.019 4.339 4.320 0.000 0.000 0.212 477 K C 2.648 179.275 176.600 0.046 0.000 1.050 477 K CA 2.347 58.656 56.287 0.037 0.000 0.927 477 K CB -0.310 32.209 32.500 0.030 0.000 0.714 477 K HN 1.040 nan 8.250 nan 0.000 0.447 478 A N 1.436 124.279 122.820 0.039 0.000 2.359 478 A HA 0.003 4.323 4.320 0.000 0.000 0.240 478 A C 0.065 177.681 177.584 0.053 0.000 1.306 478 A CA -0.210 51.854 52.037 0.045 0.000 0.898 478 A CB -0.432 18.585 19.000 0.028 0.000 0.956 478 A HN 0.157 nan 8.150 nan 0.000 0.497 479 K N 0.698 121.141 120.400 0.072 0.000 2.543 479 K HA 0.195 4.515 4.320 0.000 0.000 0.279 479 K C 0.283 176.951 176.600 0.112 0.000 1.001 479 K CA 1.205 57.559 56.287 0.112 0.000 1.088 479 K CB -0.160 32.424 32.500 0.141 0.000 0.863 479 K HN 0.579 nan 8.250 nan 0.000 0.488 480 G N 1.495 110.339 108.800 0.074 0.000 2.340 480 G HA2 0.402 4.362 3.960 0.000 0.000 0.298 480 G HA3 0.402 4.362 3.960 0.000 0.000 0.298 480 G C -1.607 173.165 174.900 -0.214 0.000 1.498 480 G CA -0.422 44.686 45.100 0.014 0.000 0.847 480 G HN 0.743 nan 8.290 nan 0.000 0.594 481 A N -0.283 122.376 122.820 -0.267 0.000 2.407 481 A HA 0.644 4.964 4.320 0.000 0.000 0.248 481 A C 1.563 179.032 177.584 -0.192 0.000 1.082 481 A CA 0.948 52.804 52.037 -0.302 0.000 0.785 481 A CB 0.444 19.363 19.000 -0.136 0.000 1.020 481 A HN 1.995 nan 8.150 nan 0.000 0.489 482 T N -1.402 113.068 114.554 -0.140 0.000 3.037 482 T HA 0.402 4.752 4.350 0.000 0.000 0.252 482 T C 1.399 176.035 174.700 -0.106 0.000 1.073 482 T CA 1.121 63.150 62.100 -0.119 0.000 1.091 482 T CB 0.042 68.859 68.868 -0.085 0.000 0.935 482 T HN 2.387 nan 8.240 nan 0.000 0.488 483 G N 1.835 110.589 108.800 -0.077 0.000 2.176 483 G HA2 -0.250 3.710 3.960 0.000 0.000 0.253 483 G HA3 -0.250 3.710 3.960 0.000 0.000 0.253 483 G C 0.213 175.102 174.900 -0.018 0.000 0.979 483 G CA -0.087 44.986 45.100 -0.045 0.000 0.641 483 G HN 0.698 nan 8.290 nan 0.000 0.530 484 R N 0.917 121.404 120.500 -0.022 0.000 2.582 484 R HA 0.436 4.776 4.340 0.000 0.000 0.271 484 R C -2.016 174.283 176.300 -0.001 0.000 1.078 484 R CA -0.875 55.216 56.100 -0.015 0.000 1.127 484 R CB 0.841 31.126 30.300 -0.025 0.000 1.038 484 R HN 0.136 nan 8.270 nan 0.000 0.500 485 P HA 0.094 nan 4.420 nan 0.000 0.215 485 P C 0.436 177.730 177.300 -0.009 0.000 1.872 485 P CA -0.076 63.014 63.100 -0.016 0.000 0.996 485 P CB 0.461 32.140 31.700 -0.035 0.000 1.772 486 V N 1.398 121.311 119.914 -0.001 0.000 2.287 486 V HA -0.279 3.841 4.120 0.000 0.000 0.248 486 V C 2.708 178.801 176.094 -0.001 0.000 1.053 486 V CA 2.707 65.007 62.300 -0.000 0.000 1.027 486 V CB -1.252 30.573 31.823 0.004 0.000 0.646 486 V HN 0.282 nan 8.190 nan 0.000 0.447 487 A N -0.487 122.335 122.820 0.004 0.000 1.902 487 A HA -0.215 4.105 4.320 0.000 0.000 0.217 487 A C 2.271 179.873 177.584 0.030 0.000 1.181 487 A CA 2.172 54.220 52.037 0.018 0.000 0.623 487 A CB -0.568 18.447 19.000 0.025 0.000 0.818 487 A HN 0.526 nan 8.150 nan 0.000 0.443 488 L N -0.507 120.727 121.223 0.019 0.000 1.994 488 L HA -0.168 4.172 4.340 0.000 0.000 0.208 488 L C 2.426 179.324 176.870 0.047 0.000 1.071 488 L CA 1.679 56.533 54.840 0.023 0.000 0.745 488 L CB -0.275 41.777 42.059 -0.012 0.000 0.892 488 L HN 0.430 nan 8.230 nan 0.000 0.431 489 L N -0.231 121.007 121.223 0.025 0.000 2.093 489 L HA -0.169 4.171 4.340 0.000 0.000 0.208 489 L C 2.870 179.799 176.870 0.099 0.000 1.085 489 L CA 1.039 55.914 54.840 0.059 0.000 0.755 489 L CB -0.851 41.215 42.059 0.011 0.000 0.904 489 L HN 0.367 nan 8.230 nan 0.000 0.435 490 A N -0.303 122.535 122.820 0.030 0.000 1.902 490 A HA -0.283 4.037 4.320 0.000 0.000 0.217 490 A C 2.228 179.799 177.584 -0.022 0.000 1.181 490 A CA 1.888 53.912 52.037 -0.022 0.000 0.623 490 A CB -0.519 18.450 19.000 -0.051 0.000 0.818 490 A HN 0.384 nan 8.150 nan 0.000 0.443 491 Q N -1.177 118.644 119.800 0.034 0.000 2.167 491 Q HA -0.128 4.212 4.340 0.000 0.000 0.202 491 Q C 1.647 177.706 176.000 0.099 0.000 0.970 491 Q CA 1.908 57.743 55.803 0.054 0.000 0.855 491 Q CB -0.576 28.245 28.738 0.137 0.000 0.911 491 Q HN 0.661 nan 8.270 nan 0.000 0.438 492 F N -0.276 119.667 119.950 -0.011 0.000 2.146 492 F HA -0.091 4.436 4.527 0.000 0.000 0.298 492 F C 1.402 177.194 175.800 -0.012 0.000 1.096 492 F CA 1.233 59.232 58.000 -0.001 0.000 1.275 492 F CB -0.109 38.885 39.000 -0.011 0.000 1.008 492 F HN 0.096 nan 8.300 nan 0.000 0.480 493 L N -0.196 121.006 121.223 -0.035 0.000 2.056 493 L HA -0.204 4.136 4.340 0.000 0.000 0.207 493 L C 2.521 179.282 176.870 -0.182 0.000 1.078 493 L CA 1.059 55.801 54.840 -0.164 0.000 0.749 493 L CB -0.823 41.194 42.059 -0.070 0.000 0.901 493 L HN 0.235 nan 8.230 nan 0.000 0.433 494 L N -0.132 120.991 121.223 -0.166 0.000 2.017 494 L HA -0.232 4.108 4.340 0.000 0.000 0.208 494 L C 2.401 179.238 176.870 -0.056 0.000 1.073 494 L CA 1.162 55.886 54.840 -0.194 0.000 0.745 494 L CB -0.592 41.221 42.059 -0.410 0.000 0.894 494 L HN 0.357 nan 8.230 nan 0.000 0.432 495 N N -0.318 118.363 118.700 -0.031 0.000 2.166 495 N HA -0.151 4.589 4.740 0.000 0.000 0.186 495 N C 1.889 177.342 175.510 -0.095 0.000 1.019 495 N CA 0.951 54.011 53.050 0.017 0.000 0.856 495 N CB -0.264 38.239 38.487 0.027 0.000 0.993 495 N HN 0.157 nan 8.380 nan 0.000 0.426 496 R N 0.782 121.135 120.500 -0.245 0.000 2.115 496 R HA 0.120 4.460 4.340 0.000 0.000 0.230 496 R C 1.567 177.794 176.300 -0.122 0.000 1.111 496 R CA 0.636 56.588 56.100 -0.245 0.000 0.976 496 R CB -0.753 29.319 30.300 -0.379 0.000 0.870 496 R HN 0.208 nan 8.270 nan 0.000 0.445 497 A N -0.437 122.328 122.820 -0.092 0.000 2.235 497 A HA 0.256 4.576 4.320 0.000 0.000 0.208 497 A C 1.248 178.831 177.584 -0.003 0.000 1.172 497 A CA 1.016 53.030 52.037 -0.039 0.000 0.786 497 A CB -0.059 18.919 19.000 -0.038 0.000 0.804 497 A HN 0.404 nan 8.150 nan 0.000 0.479 498 G N -2.025 106.777 108.800 0.005 0.000 2.168 498 G HA2 -0.210 3.750 3.960 0.000 0.000 0.197 498 G HA3 -0.210 3.750 3.960 0.000 0.000 0.197 498 G C 0.035 174.962 174.900 0.044 0.000 0.997 498 G CA -0.100 45.008 45.100 0.013 0.000 0.658 498 G HN 0.664 nan 8.290 nan 0.000 0.513 499 F N 2.787 122.688 119.950 -0.081 0.000 2.608 499 F HA 0.380 4.907 4.527 0.000 0.000 0.380 499 F C 1.148 176.901 175.800 -0.079 0.000 1.083 499 F CA 0.303 58.250 58.000 -0.089 0.000 1.266 499 F CB 0.690 39.624 39.000 -0.111 0.000 1.076 499 F HN 0.198 nan 8.300 nan 0.000 0.574 500 N N 2.879 121.077 118.700 -0.836 0.000 2.238 500 N HA 0.271 5.011 4.740 0.000 0.000 0.222 500 N C 1.002 176.077 175.510 -0.724 0.000 1.133 500 N CA 0.236 52.927 53.050 -0.599 0.000 0.854 500 N CB 0.631 38.897 38.487 -0.369 0.000 1.041 500 N HN 0.895 nan 8.380 nan 0.000 0.510 501 G N 0.713 108.731 108.800 -1.302 0.000 2.267 501 G HA2 -0.411 3.549 3.960 0.000 0.000 0.257 501 G HA3 -0.411 3.549 3.960 0.000 0.000 0.257 501 G C 0.245 174.771 174.900 -0.623 0.000 0.998 501 G CA 0.403 45.133 45.100 -0.616 0.000 0.620 501 G HN 0.527 nan 8.290 nan 0.000 0.529 502 E N -0.113 119.635 120.200 -0.753 0.000 2.389 502 E HA -0.166 4.184 4.350 0.000 0.000 0.243 502 E C 0.435 176.906 176.600 -0.216 0.000 1.154 502 E CA 1.499 57.616 56.400 -0.472 0.000 0.723 502 E CB -0.914 28.430 29.700 -0.594 0.000 1.261 502 E HN 0.737 nan 8.360 nan 0.000 0.390 503 E N 0.000 120.099 120.200 -0.168 0.000 2.725 503 E HA 0.000 4.350 4.350 0.000 0.000 0.291 503 E CA 0.000 56.359 56.400 -0.069 0.000 0.976 503 E CB 0.000 29.682 29.700 -0.031 0.000 0.812 503 E HN 0.000 nan 8.360 nan 0.000 0.440