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 3e7f_1_B DATA FIRST_RESID 2 DATA SEQUENCE SFKPTISVHA TPQELSAAGC RKIVEIIEAS GSQQWPLSIA LAGGSTPKMT DATA SEQUENCE YARLHDEHLN LLREKRALRF FMGDERMVPA DSTDSNYNMA REVLLHDIPD DATA SEQUENCE DLVFPFDTSA VTPSAEATSA DAMRVAEAYG KQLASLLPLK SVGEAGPKVP DATA SEQUENCE VFDVVLLGLG SDGHTASIFP GSQAEKETDG KVVVSVGFPS ETMKPKVWRV DATA SEQUENCE TLSPATIMQA RNVIVLATGA EKKWVVDGIL ADTAHKAPVA RFLRGCEGNV DATA SEQUENCE SFLLDKEIAE NLA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.711 174.600 0.185 0.000 1.055 2 S CA 0.000 58.267 58.200 0.111 0.000 1.107 2 S CB 0.000 63.252 63.200 0.087 0.000 0.593 3 F N 2.919 122.882 119.950 0.022 0.000 2.434 3 F HA 0.636 5.161 4.527 -0.004 0.000 0.355 3 F C -0.566 175.252 175.800 0.030 0.000 1.115 3 F CA -0.419 57.599 58.000 0.031 0.000 1.010 3 F CB 0.912 39.934 39.000 0.035 0.000 1.234 3 F HN 0.004 nan 8.300 nan 0.000 0.439 4 K N 8.140 128.332 120.400 -0.347 0.000 2.499 4 K HA 0.314 4.632 4.320 -0.004 0.000 0.215 4 K C -2.467 173.871 176.600 -0.436 0.000 1.041 4 K CA -1.739 54.327 56.287 -0.369 0.000 1.031 4 K CB 0.733 33.141 32.500 -0.153 0.000 1.479 4 K HN 0.415 nan 8.250 nan 0.000 0.518 5 P HA 0.050 nan 4.420 nan 0.000 0.274 5 P C -0.418 176.815 177.300 -0.111 0.000 1.231 5 P CA -0.285 62.618 63.100 -0.328 0.000 0.790 5 P CB 0.765 32.382 31.700 -0.138 0.000 0.951 6 T N 2.505 117.048 114.554 -0.018 0.000 2.794 6 T HA 0.421 4.769 4.350 -0.004 0.000 0.296 6 T C 0.443 175.190 174.700 0.078 0.000 0.949 6 T CA 0.076 62.180 62.100 0.007 0.000 1.101 6 T CB -0.201 68.672 68.868 0.008 0.000 0.905 6 T HN 0.213 nan 8.240 nan 0.000 0.516 7 I N 2.899 123.496 120.570 0.046 0.000 2.509 7 I HA 0.524 4.692 4.170 -0.004 0.000 0.293 7 I C 0.000 176.121 176.117 0.006 0.000 1.020 7 I CA -0.741 60.598 61.300 0.064 0.000 1.088 7 I CB 2.152 40.146 38.000 -0.010 0.000 1.267 7 I HN 0.632 nan 8.210 nan 0.000 0.430 8 S N 4.835 120.534 115.700 -0.001 0.000 2.548 8 S HA 0.783 5.251 4.470 -0.004 0.000 0.276 8 S C -1.063 173.317 174.600 -0.366 0.000 1.129 8 S CA -0.685 57.431 58.200 -0.139 0.000 0.931 8 S CB 1.882 65.073 63.200 -0.014 0.000 1.068 8 S HN 0.277 nan 8.310 nan 0.000 0.480 9 V N 4.395 124.006 119.914 -0.506 0.000 2.513 9 V HA 0.592 4.710 4.120 -0.004 0.000 0.299 9 V C -0.654 175.025 176.094 -0.691 0.000 1.035 9 V CA -0.542 61.492 62.300 -0.443 0.000 0.889 9 V CB 1.456 33.164 31.823 -0.191 0.000 0.988 9 V HN 0.980 nan 8.190 nan 0.000 0.440 10 H N 3.030 122.101 119.070 0.002 0.000 2.667 10 H HA 0.466 5.020 4.556 -0.004 0.000 0.353 10 H C 0.432 175.760 175.328 -0.001 0.000 1.072 10 H CA -0.409 55.640 56.048 0.001 0.000 1.214 10 H CB 2.247 32.010 29.762 0.002 0.000 1.600 10 H HN 0.671 nan 8.280 nan 0.000 0.527 11 A N 2.414 125.286 122.820 0.086 0.000 2.238 11 A HA 0.131 4.449 4.320 -0.004 0.000 0.208 11 A C 0.601 178.214 177.584 0.048 0.000 1.177 11 A CA 0.650 52.715 52.037 0.046 0.000 0.804 11 A CB 0.240 19.256 19.000 0.027 0.000 0.823 11 A HN 0.542 nan 8.150 nan 0.000 0.482 12 T N -1.666 112.928 114.554 0.066 0.000 2.889 12 T HA 0.432 4.780 4.350 -0.004 0.000 0.315 12 T C -2.488 172.231 174.700 0.033 0.000 1.291 12 T CA -0.808 61.316 62.100 0.040 0.000 1.028 12 T CB 2.022 70.908 68.868 0.030 0.000 1.235 12 T HN -0.170 nan 8.240 nan 0.000 0.491 13 P HA -0.065 nan 4.420 nan 0.000 0.216 13 P C 1.261 178.546 177.300 -0.025 0.000 1.153 13 P CA 1.167 64.262 63.100 -0.009 0.000 0.848 13 P CB 0.276 31.969 31.700 -0.011 0.000 0.787 14 Q N -0.065 119.726 119.800 -0.015 0.000 2.124 14 Q HA -0.173 4.165 4.340 -0.004 0.000 0.202 14 Q C 2.083 178.064 176.000 -0.032 0.000 0.977 14 Q CA 1.540 57.333 55.803 -0.018 0.000 0.850 14 Q CB -0.805 27.930 28.738 -0.004 0.000 0.901 14 Q HN 0.448 nan 8.270 nan 0.000 0.429 15 E N 0.124 120.312 120.200 -0.020 0.000 2.072 15 E HA -0.160 4.188 4.350 -0.004 0.000 0.191 15 E C 2.013 178.499 176.600 -0.191 0.000 0.985 15 E CA 0.762 57.142 56.400 -0.032 0.000 0.801 15 E CB -0.229 29.509 29.700 0.062 0.000 0.750 15 E HN 0.306 nan 8.360 nan 0.000 0.452 16 L N 1.456 122.567 121.223 -0.186 0.000 2.017 16 L HA -0.210 4.128 4.340 -0.004 0.000 0.208 16 L C 2.742 179.450 176.870 -0.271 0.000 1.073 16 L CA 1.747 56.377 54.840 -0.351 0.000 0.745 16 L CB -0.319 41.677 42.059 -0.105 0.000 0.894 16 L HN 0.178 nan 8.230 nan 0.000 0.432 17 S N -0.402 115.209 115.700 -0.147 0.000 2.399 17 S HA -0.164 4.304 4.470 -0.004 0.000 0.231 17 S C 2.021 176.571 174.600 -0.084 0.000 1.022 17 S CA 0.884 59.021 58.200 -0.104 0.000 0.983 17 S CB -0.523 62.636 63.200 -0.067 0.000 0.803 17 S HN 0.472 nan 8.310 nan 0.000 0.480 18 A N 1.877 124.643 122.820 -0.090 0.000 1.930 18 A HA 0.415 4.733 4.320 -0.004 0.000 0.217 18 A C 2.536 180.076 177.584 -0.073 0.000 1.175 18 A CA 1.493 53.501 52.037 -0.047 0.000 0.627 18 A CB -1.395 17.588 19.000 -0.028 0.000 0.815 18 A HN 0.883 nan 8.150 nan 0.000 0.443 19 A N -0.422 122.288 122.820 -0.183 0.000 1.930 19 A HA 0.155 4.473 4.320 -0.004 0.000 0.217 19 A C 2.342 179.857 177.584 -0.115 0.000 1.175 19 A CA 1.846 53.768 52.037 -0.191 0.000 0.627 19 A CB -1.215 17.467 19.000 -0.530 0.000 0.815 19 A HN 0.647 nan 8.150 nan 0.000 0.443 20 G N -1.003 107.724 108.800 -0.122 0.000 2.404 20 G HA2 -0.273 3.685 3.960 -0.004 0.000 0.215 20 G HA3 -0.273 3.685 3.960 -0.004 0.000 0.215 20 G C 1.831 176.712 174.900 -0.032 0.000 1.174 20 G CA 1.260 46.320 45.100 -0.067 0.000 0.780 20 G HN 0.687 nan 8.290 nan 0.000 0.537 21 C N 0.391 119.677 119.300 -0.022 0.000 2.425 21 C HA 0.083 4.541 4.460 -0.004 0.000 0.277 21 C C 2.721 177.668 174.990 -0.072 0.000 1.280 21 C CA 1.469 60.479 59.018 -0.013 0.000 1.744 21 C CB -0.913 26.858 27.740 0.052 0.000 1.989 21 C HN 0.455 nan 8.230 nan 0.000 0.491 22 R N 0.685 121.161 120.500 -0.040 0.000 2.066 22 R HA -0.135 4.202 4.340 -0.004 0.000 0.232 22 R C 2.360 178.634 176.300 -0.042 0.000 1.131 22 R CA 1.975 58.053 56.100 -0.037 0.000 0.955 22 R CB -0.455 29.845 30.300 0.000 0.000 0.851 22 R HN 0.556 nan 8.270 nan 0.000 0.432 23 K N 0.731 121.114 120.400 -0.029 0.000 2.103 23 K HA -0.090 4.228 4.320 -0.004 0.000 0.207 23 K C 1.892 178.473 176.600 -0.032 0.000 1.048 23 K CA 1.405 57.681 56.287 -0.019 0.000 0.930 23 K CB -0.172 32.321 32.500 -0.011 0.000 0.716 23 K HN 0.236 nan 8.250 nan 0.000 0.444 24 I N -0.310 120.231 120.570 -0.049 0.000 2.286 24 I HA -0.196 3.972 4.170 -0.004 0.000 0.245 24 I C 1.902 177.960 176.117 -0.099 0.000 1.104 24 I CA 0.623 61.887 61.300 -0.061 0.000 1.397 24 I CB -0.062 37.909 38.000 -0.048 0.000 1.072 24 I HN -0.048 nan 8.210 nan 0.000 0.417 25 V N 0.911 120.735 119.914 -0.150 0.000 2.427 25 V HA -0.235 3.883 4.120 -0.004 0.000 0.248 25 V C 2.275 178.326 176.094 -0.072 0.000 1.051 25 V CA 1.748 63.937 62.300 -0.186 0.000 1.048 25 V CB -0.680 30.926 31.823 -0.361 0.000 0.666 25 V HN 0.443 nan 8.190 nan 0.000 0.456 26 E N -0.028 120.148 120.200 -0.041 0.000 2.106 26 E HA -0.163 4.185 4.350 -0.004 0.000 0.192 26 E C 2.173 178.785 176.600 0.019 0.000 0.984 26 E CA 1.278 57.679 56.400 0.002 0.000 0.806 26 E CB -0.170 29.533 29.700 0.006 0.000 0.750 26 E HN 0.553 nan 8.360 nan 0.000 0.458 27 I N 0.964 121.537 120.570 0.005 0.000 2.315 27 I HA -0.246 3.921 4.170 -0.004 0.000 0.248 27 I C 2.311 178.464 176.117 0.059 0.000 1.117 27 I CA 0.935 62.249 61.300 0.023 0.000 1.404 27 I CB -0.102 37.901 38.000 0.006 0.000 1.071 27 I HN 0.089 nan 8.210 nan 0.000 0.419 28 I N 0.555 121.143 120.570 0.030 0.000 2.226 28 I HA -0.279 3.889 4.170 -0.004 0.000 0.245 28 I C 2.292 178.608 176.117 0.330 0.000 1.100 28 I CA 1.589 62.935 61.300 0.076 0.000 1.374 28 I CB -0.270 37.628 38.000 -0.170 0.000 1.057 28 I HN 0.271 nan 8.210 nan 0.000 0.413 29 E N 0.656 120.980 120.200 0.207 0.000 2.170 29 E HA -0.052 4.296 4.350 -0.004 0.000 0.191 29 E C 2.298 178.982 176.600 0.139 0.000 0.981 29 E CA 0.918 57.446 56.400 0.214 0.000 0.830 29 E CB -0.095 29.689 29.700 0.139 0.000 0.775 29 E HN 0.462 nan 8.360 nan 0.000 0.470 30 A N 1.564 124.446 122.820 0.103 0.000 1.969 30 A HA -0.068 4.250 4.320 -0.004 0.000 0.218 30 A C 1.662 179.287 177.584 0.069 0.000 1.169 30 A CA 0.773 52.850 52.037 0.067 0.000 0.635 30 A CB -0.140 18.889 19.000 0.049 0.000 0.810 30 A HN 0.208 nan 8.150 nan 0.000 0.445 31 S N -0.585 115.183 115.700 0.114 0.000 2.586 31 S HA 0.522 4.990 4.470 -0.004 0.000 0.274 31 S C 0.533 175.184 174.600 0.085 0.000 1.281 31 S CA -0.116 58.150 58.200 0.109 0.000 1.035 31 S CB 0.975 64.274 63.200 0.165 0.000 0.962 31 S HN 0.688 nan 8.310 nan 0.000 0.512 32 G N 1.242 110.009 108.800 -0.056 0.000 2.537 32 G HA2 0.350 4.308 3.960 -0.004 0.000 0.273 32 G HA3 0.350 4.308 3.960 -0.004 0.000 0.273 32 G C 1.090 175.550 174.900 -0.734 0.000 1.189 32 G CA -0.109 44.836 45.100 -0.257 0.000 0.881 32 G HN 1.220 nan 8.290 nan 0.000 0.535 33 S N -0.469 114.529 115.700 -1.171 0.000 2.442 33 S HA -0.152 4.316 4.470 -0.004 0.000 0.236 33 S C 1.830 175.893 174.600 -0.895 0.000 1.007 33 S CA 1.307 58.304 58.200 -2.004 0.000 0.965 33 S CB -0.134 62.221 63.200 -1.407 0.000 0.773 33 S HN 0.508 nan 8.310 nan 0.000 0.504 34 Q N 0.592 120.093 119.800 -0.500 0.000 2.224 34 Q HA 0.082 4.420 4.340 -0.004 0.000 0.203 34 Q C 1.671 177.589 176.000 -0.137 0.000 0.970 34 Q CA 1.239 56.900 55.803 -0.236 0.000 0.865 34 Q CB -0.366 28.271 28.738 -0.168 0.000 0.922 34 Q HN 0.581 nan 8.270 nan 0.000 0.445 35 Q N -1.250 118.466 119.800 -0.139 0.000 2.360 35 Q HA 0.010 4.348 4.340 -0.004 0.000 0.202 35 Q C -0.707 175.399 176.000 0.176 0.000 0.915 35 Q CA -0.053 55.758 55.803 0.013 0.000 0.943 35 Q CB 0.279 29.035 28.738 0.031 0.000 1.064 35 Q HN 0.158 nan 8.270 nan 0.000 0.511 36 W N 1.946 123.240 121.300 -0.011 0.000 2.251 36 W HA 0.348 5.008 4.660 -0.001 0.000 0.329 36 W C -1.888 174.630 176.519 -0.002 0.000 1.234 36 W CA -2.889 54.450 57.345 -0.009 0.000 1.228 36 W CB -0.439 29.018 29.460 -0.005 0.000 1.135 36 W HN -0.038 nan 8.180 nan 0.000 0.576 37 P HA 0.284 nan 4.420 nan 0.000 0.285 37 P C -0.499 176.860 177.300 0.099 0.000 1.259 37 P CA -0.283 62.901 63.100 0.141 0.000 0.794 37 P CB 1.137 32.882 31.700 0.074 0.000 0.940 38 L N 1.778 123.019 121.223 0.030 0.000 2.397 38 L HA 0.245 4.582 4.340 -0.004 0.000 0.271 38 L C 1.152 178.028 176.870 0.011 0.000 1.148 38 L CA -0.438 54.418 54.840 0.027 0.000 0.825 38 L CB 0.530 42.585 42.059 -0.006 0.000 1.117 38 L HN 0.468 nan 8.230 nan 0.000 0.456 39 S N 3.363 119.107 115.700 0.073 0.000 2.537 39 S HA 0.644 5.112 4.470 -0.004 0.000 0.275 39 S C -0.529 174.227 174.600 0.261 0.000 1.272 39 S CA -0.738 57.595 58.200 0.221 0.000 1.050 39 S CB 1.764 65.014 63.200 0.083 0.000 0.961 39 S HN 0.586 nan 8.310 nan 0.000 0.496 40 I N 1.773 122.520 120.570 0.296 0.000 2.582 40 I HA 0.653 4.821 4.170 -0.004 0.000 0.292 40 I C -0.870 175.379 176.117 0.220 0.000 1.066 40 I CA -1.093 60.300 61.300 0.156 0.000 1.053 40 I CB 1.817 39.776 38.000 -0.069 0.000 1.241 40 I HN 0.902 nan 8.210 nan 0.000 0.421 41 A N 8.483 131.287 122.820 -0.028 0.000 2.253 41 A HA 0.604 4.921 4.320 -0.004 0.000 0.316 41 A C -0.654 176.944 177.584 0.022 0.000 1.327 41 A CA -0.568 51.396 52.037 -0.121 0.000 0.917 41 A CB 0.333 18.946 19.000 -0.646 0.000 1.162 41 A HN 0.714 nan 8.150 nan 0.000 0.535 42 L N 1.932 123.233 121.223 0.130 0.000 2.417 42 L HA 0.489 4.827 4.340 -0.004 0.000 0.268 42 L C 0.873 177.858 176.870 0.192 0.000 1.158 42 L CA -0.277 54.662 54.840 0.164 0.000 0.819 42 L CB 1.113 43.212 42.059 0.067 0.000 1.112 42 L HN 0.748 nan 8.230 nan 0.000 0.458 43 A N 1.578 124.561 122.820 0.272 0.000 2.294 43 A HA 0.754 5.071 4.320 -0.004 0.000 0.330 43 A C 0.220 177.947 177.584 0.238 0.000 1.133 43 A CA -0.015 52.136 52.037 0.190 0.000 0.836 43 A CB 1.241 20.304 19.000 0.105 0.000 1.190 43 A HN 0.783 nan 8.150 nan 0.000 0.492 44 G N -0.935 107.958 108.800 0.156 0.000 2.531 44 G HA2 0.682 4.640 3.960 -0.004 0.000 0.281 44 G HA3 0.682 4.640 3.960 -0.004 0.000 0.281 44 G C 0.483 175.424 174.900 0.069 0.000 1.382 44 G CA -0.097 45.087 45.100 0.140 0.000 1.045 44 G HN 2.309 nan 8.290 nan 0.000 0.533 45 G N -2.122 106.705 108.800 0.045 0.000 2.662 45 G HA2 0.203 4.161 3.960 -0.004 0.000 0.686 45 G HA3 0.203 4.161 3.960 -0.004 0.000 0.686 45 G C 1.012 175.890 174.900 -0.037 0.000 1.271 45 G CA 0.607 45.710 45.100 0.005 0.000 0.816 45 G HN 1.826 nan 8.290 nan 0.000 0.608 46 S N -1.016 114.661 115.700 -0.039 0.000 2.383 46 S HA -0.122 4.346 4.470 -0.004 0.000 0.227 46 S C 2.349 176.890 174.600 -0.098 0.000 1.026 46 S CA 2.587 60.752 58.200 -0.058 0.000 0.981 46 S CB -0.679 62.499 63.200 -0.035 0.000 0.818 46 S HN 1.516 nan 8.310 nan 0.000 0.472 47 T N 3.218 117.713 114.554 -0.099 0.000 2.674 47 T HA 0.012 4.360 4.350 -0.004 0.000 0.265 47 T C -0.521 174.047 174.700 -0.221 0.000 1.039 47 T CA 1.446 63.472 62.100 -0.123 0.000 1.150 47 T CB -1.858 66.956 68.868 -0.089 0.000 0.864 47 T HN 0.395 nan 8.240 nan 0.000 0.427 48 P HA -0.059 nan 4.420 nan 0.000 0.218 48 P C 1.449 178.106 177.300 -1.071 0.000 1.148 48 P CA 0.966 63.709 63.100 -0.596 0.000 0.822 48 P CB -0.070 31.375 31.700 -0.425 0.000 0.784 49 K N -0.230 119.815 120.400 -0.592 0.000 2.097 49 K HA -0.130 4.188 4.320 -0.004 0.000 0.206 49 K C 1.846 178.299 176.600 -0.246 0.000 1.049 49 K CA 1.531 57.590 56.287 -0.380 0.000 0.933 49 K CB -0.427 32.005 32.500 -0.113 0.000 0.717 49 K HN 0.115 nan 8.250 nan 0.000 0.442 50 M N 0.146 119.621 119.600 -0.208 0.000 2.254 50 M HA -0.102 4.376 4.480 -0.004 0.000 0.265 50 M C 2.044 178.289 176.300 -0.091 0.000 1.066 50 M CA 1.452 56.686 55.300 -0.110 0.000 1.123 50 M CB -0.094 32.453 32.600 -0.089 0.000 1.388 50 M HN 0.126 nan 8.290 nan 0.000 0.425 51 T N -0.209 114.239 114.554 -0.176 0.000 2.746 51 T HA -0.149 4.199 4.350 -0.004 0.000 0.267 51 T C 1.453 176.208 174.700 0.092 0.000 1.039 51 T CA 1.354 63.407 62.100 -0.078 0.000 1.142 51 T CB -0.276 68.517 68.868 -0.126 0.000 0.866 51 T HN 0.278 nan 8.240 nan 0.000 0.444 52 Y N 1.389 121.703 120.300 0.022 0.000 2.274 52 Y HA 0.141 4.689 4.550 -0.003 0.000 0.290 52 Y C 2.660 178.580 175.900 0.033 0.000 1.145 52 Y CA -0.187 57.928 58.100 0.026 0.000 1.203 52 Y CB -1.428 37.029 38.460 -0.005 0.000 0.984 52 Y HN 0.209 nan 8.280 nan 0.000 0.533 53 A N 0.084 122.994 122.820 0.150 0.000 1.930 53 A HA -0.169 4.149 4.320 -0.004 0.000 0.217 53 A C 2.421 180.095 177.584 0.149 0.000 1.175 53 A CA 1.481 53.579 52.037 0.102 0.000 0.627 53 A CB -0.604 18.418 19.000 0.036 0.000 0.815 53 A HN 0.371 nan 8.150 nan 0.000 0.443 54 R N -0.575 120.000 120.500 0.124 0.000 2.115 54 R HA 0.070 4.408 4.340 -0.004 0.000 0.226 54 R C 1.867 178.277 176.300 0.183 0.000 1.100 54 R CA 0.848 57.023 56.100 0.126 0.000 0.980 54 R CB -0.271 30.083 30.300 0.090 0.000 0.875 54 R HN 0.541 nan 8.270 nan 0.000 0.445 55 L N -0.505 120.841 121.223 0.206 0.000 2.093 55 L HA -0.203 4.135 4.340 -0.004 0.000 0.208 55 L C 2.706 179.685 176.870 0.181 0.000 1.085 55 L CA 1.236 56.207 54.840 0.220 0.000 0.755 55 L CB -0.714 41.463 42.059 0.196 0.000 0.904 55 L HN 0.396 nan 8.230 nan 0.000 0.435 56 H N 0.337 119.444 119.070 0.061 0.000 2.357 56 H HA -0.164 4.390 4.556 -0.003 0.000 0.301 56 H C 1.351 176.688 175.328 0.014 0.000 1.082 56 H CA 1.866 57.918 56.048 0.007 0.000 1.342 56 H CB 0.305 30.065 29.762 -0.003 0.000 1.389 56 H HN 0.325 nan 8.280 nan 0.000 0.511 57 D N -0.019 120.452 120.400 0.118 0.000 2.249 57 D HA -0.040 4.597 4.640 -0.004 0.000 0.205 57 D C 1.673 177.943 176.300 -0.050 0.000 0.962 57 D CA 0.791 54.813 54.000 0.036 0.000 0.860 57 D CB 0.125 40.990 40.800 0.107 0.000 0.955 57 D HN 0.632 nan 8.370 nan 0.000 0.505 58 E N -0.884 119.288 120.200 -0.047 0.000 2.434 58 E HA 0.088 4.436 4.350 -0.004 0.000 0.207 58 E C 0.423 176.755 176.600 -0.446 0.000 0.929 58 E CA 0.197 56.466 56.400 -0.219 0.000 1.001 58 E CB 0.742 30.316 29.700 -0.210 0.000 1.016 58 E HN 0.326 nan 8.360 nan 0.000 0.502 59 H N 0.116 119.174 119.070 -0.021 0.000 2.750 59 H HA 0.117 4.671 4.556 -0.004 0.000 0.239 59 H C 1.097 176.400 175.328 -0.042 0.000 1.210 59 H CA -0.121 55.912 56.048 -0.025 0.000 0.936 59 H CB 0.873 30.628 29.762 -0.013 0.000 2.074 59 H HN 0.030 nan 8.280 nan 0.000 0.622 60 L N 1.561 122.784 121.223 0.001 0.000 2.131 60 L HA -0.140 4.198 4.340 -0.004 0.000 0.210 60 L C 2.041 178.896 176.870 -0.025 0.000 1.092 60 L CA 1.631 56.443 54.840 -0.047 0.000 0.759 60 L CB -0.421 41.544 42.059 -0.157 0.000 0.903 60 L HN 0.199 nan 8.230 nan 0.000 0.435 61 N N -0.438 118.253 118.700 -0.016 0.000 2.069 61 N HA -0.253 4.485 4.740 -0.004 0.000 0.191 61 N C 1.926 177.442 175.510 0.010 0.000 1.031 61 N CA 1.971 55.020 53.050 -0.001 0.000 0.852 61 N CB -0.431 38.060 38.487 0.006 0.000 1.018 61 N HN 0.487 nan 8.380 nan 0.000 0.423 62 L N -0.125 121.106 121.223 0.013 0.000 2.042 62 L HA -0.130 4.208 4.340 -0.004 0.000 0.210 62 L C 1.927 178.722 176.870 -0.124 0.000 1.076 62 L CA 1.198 56.005 54.840 -0.054 0.000 0.749 62 L CB -0.196 41.834 42.059 -0.048 0.000 0.893 62 L HN 0.334 nan 8.230 nan 0.000 0.432 63 L N -1.286 119.906 121.223 -0.051 0.000 2.202 63 L HA -0.090 4.247 4.340 -0.004 0.000 0.205 63 L C 2.669 179.549 176.870 0.017 0.000 1.083 63 L CA 0.559 55.393 54.840 -0.009 0.000 0.790 63 L CB -0.462 41.655 42.059 0.096 0.000 0.942 63 L HN 0.284 nan 8.230 nan 0.000 0.452 64 R N 0.655 121.156 120.500 0.002 0.000 2.087 64 R HA -0.019 4.319 4.340 -0.004 0.000 0.213 64 R C 1.920 178.228 176.300 0.013 0.000 1.137 64 R CA 0.799 56.901 56.100 0.003 0.000 1.022 64 R CB 0.096 30.384 30.300 -0.021 0.000 0.920 64 R HN 0.113 nan 8.270 nan 0.000 0.451 65 E N 1.181 121.389 120.200 0.014 0.000 2.047 65 E HA -0.086 4.262 4.350 -0.004 0.000 0.191 65 E C 1.662 178.297 176.600 0.059 0.000 0.987 65 E CA 1.593 58.012 56.400 0.031 0.000 0.799 65 E CB 0.157 29.875 29.700 0.030 0.000 0.752 65 E HN 0.301 nan 8.360 nan 0.000 0.449 66 K N 0.260 120.698 120.400 0.063 0.000 2.404 66 K HA 0.182 4.499 4.320 -0.004 0.000 0.194 66 K C -0.147 176.516 176.600 0.104 0.000 1.023 66 K CA 0.026 56.393 56.287 0.133 0.000 1.094 66 K CB 0.420 33.040 32.500 0.199 0.000 0.841 66 K HN 0.038 nan 8.250 nan 0.000 0.523 67 R N 0.092 120.606 120.500 0.022 0.000 3.405 67 R HA -0.220 4.118 4.340 -0.004 0.000 0.258 67 R C 0.968 177.212 176.300 -0.094 0.000 1.030 67 R CA 0.325 56.433 56.100 0.013 0.000 0.691 67 R CB -2.422 27.930 30.300 0.087 0.000 1.093 67 R HN 0.362 nan 8.270 nan 0.000 0.448 68 A N 0.229 122.811 122.820 -0.397 0.000 2.015 68 A HA 0.052 4.370 4.320 -0.004 0.000 0.219 68 A C 1.003 178.237 177.584 -0.583 0.000 1.163 68 A CA 0.884 52.351 52.037 -0.950 0.000 0.646 68 A CB 0.240 18.417 19.000 -1.371 0.000 0.806 68 A HN 0.322 nan 8.150 nan 0.000 0.448 69 L N -1.669 119.331 121.223 -0.372 0.000 2.388 69 L HA 0.549 4.887 4.340 -0.004 0.000 0.264 69 L C -0.193 176.485 176.870 -0.319 0.000 0.998 69 L CA -0.895 53.687 54.840 -0.429 0.000 0.817 69 L CB 2.201 43.781 42.059 -0.799 0.000 1.338 69 L HN 0.208 nan 8.230 nan 0.000 0.414 70 R N 1.297 121.653 120.500 -0.241 0.000 2.387 70 R HA 0.580 4.918 4.340 -0.004 0.000 0.314 70 R C -1.710 174.503 176.300 -0.145 0.000 0.958 70 R CA -0.268 55.807 56.100 -0.041 0.000 0.846 70 R CB 0.955 31.332 30.300 0.127 0.000 1.147 70 R HN 0.320 nan 8.270 nan 0.000 0.447 71 F N 5.048 124.954 119.950 -0.073 0.000 2.420 71 F HA 0.494 5.020 4.527 -0.003 0.000 0.342 71 F C -0.427 175.243 175.800 -0.217 0.000 1.113 71 F CA -0.242 57.728 58.000 -0.050 0.000 1.059 71 F CB 1.015 39.978 39.000 -0.062 0.000 1.128 71 F HN 0.379 nan 8.300 nan 0.000 0.475 72 F N 2.234 122.402 119.950 0.363 0.000 2.654 72 F HA 0.628 5.152 4.527 -0.004 0.000 0.334 72 F C -0.370 175.570 175.800 0.233 0.000 1.078 72 F CA -1.197 57.011 58.000 0.346 0.000 0.986 72 F CB 1.464 40.691 39.000 0.379 0.000 1.362 72 F HN 0.047 nan 8.300 nan 0.000 0.498 73 M N 0.893 120.727 119.600 0.391 0.000 2.243 73 M HA 0.309 4.787 4.480 -0.004 0.000 0.324 73 M C 0.886 177.343 176.300 0.263 0.000 1.031 73 M CA -0.445 55.005 55.300 0.250 0.000 0.949 73 M CB 0.978 33.715 32.600 0.229 0.000 1.615 73 M HN 0.829 nan 8.290 nan 0.000 0.430 74 G N 1.900 110.815 108.800 0.191 0.000 2.430 74 G HA2 -0.027 3.930 3.960 -0.004 0.000 0.216 74 G HA3 -0.027 3.930 3.960 -0.004 0.000 0.216 74 G C 0.232 175.269 174.900 0.230 0.000 1.146 74 G CA 0.488 45.663 45.100 0.126 0.000 0.793 74 G HN 0.778 nan 8.290 nan 0.000 0.537 75 D N -1.591 118.961 120.400 0.254 0.000 2.622 75 D HA 0.525 5.163 4.640 -0.004 0.000 0.255 75 D C -1.533 174.837 176.300 0.118 0.000 1.246 75 D CA -0.589 53.501 54.000 0.149 0.000 0.795 75 D CB 2.357 43.200 40.800 0.072 0.000 1.369 75 D HN -0.044 nan 8.370 nan 0.000 0.425 76 E N -0.315 119.830 120.200 -0.092 0.000 2.407 76 E HA 0.518 4.866 4.350 -0.004 0.000 0.279 76 E C -1.721 174.823 176.600 -0.094 0.000 1.012 76 E CA -0.542 55.821 56.400 -0.062 0.000 0.800 76 E CB 1.772 31.433 29.700 -0.064 0.000 1.276 76 E HN 0.337 nan 8.360 nan 0.000 0.452 77 R N 1.935 122.422 120.500 -0.020 0.000 2.368 77 R HA 0.428 4.766 4.340 -0.004 0.000 0.302 77 R C -0.005 176.293 176.300 -0.002 0.000 1.002 77 R CA -0.395 55.696 56.100 -0.014 0.000 0.929 77 R CB 0.695 30.997 30.300 0.002 0.000 1.073 77 R HN 0.481 nan 8.270 nan 0.000 0.464 78 M N 4.180 123.792 119.600 0.020 0.000 3.709 78 M HA 0.090 4.568 4.480 -0.004 0.000 0.197 78 M C -0.558 175.777 176.300 0.057 0.000 1.511 78 M CA 0.166 55.495 55.300 0.047 0.000 1.688 78 M CB -1.099 31.566 32.600 0.108 0.000 1.109 78 M HN 0.399 nan 8.290 nan 0.000 0.561 79 V N -0.493 119.450 119.914 0.047 0.000 3.074 79 V HA 0.774 4.892 4.120 -0.004 0.000 0.314 79 V C -2.794 173.334 176.094 0.057 0.000 1.117 79 V CA -2.547 59.782 62.300 0.049 0.000 1.014 79 V CB 1.651 33.498 31.823 0.040 0.000 1.057 79 V HN 0.207 nan 8.190 nan 0.000 0.438 80 P HA 0.200 nan 4.420 nan 0.000 0.268 80 P C 0.652 178.001 177.300 0.081 0.000 1.208 80 P CA 0.648 63.784 63.100 0.060 0.000 0.777 80 P CB 0.687 32.416 31.700 0.048 0.000 0.875 81 A N 2.203 125.085 122.820 0.104 0.000 2.216 81 A HA -0.147 4.171 4.320 -0.004 0.000 0.214 81 A C 1.078 178.748 177.584 0.143 0.000 1.160 81 A CA 1.614 53.756 52.037 0.174 0.000 0.725 81 A CB -0.960 18.170 19.000 0.217 0.000 0.784 81 A HN 0.629 nan 8.150 nan 0.000 0.472 82 D N -1.368 119.082 120.400 0.082 0.000 2.398 82 D HA 0.109 4.747 4.640 -0.004 0.000 0.210 82 D C 0.777 177.094 176.300 0.028 0.000 1.094 82 D CA 0.460 54.487 54.000 0.045 0.000 0.839 82 D CB -0.696 40.124 40.800 0.034 0.000 0.963 82 D HN 0.174 nan 8.370 nan 0.000 0.506 83 S N 0.449 116.171 115.700 0.038 0.000 2.572 83 S HA 0.147 4.615 4.470 -0.004 0.000 0.279 83 S C 1.516 176.128 174.600 0.019 0.000 1.341 83 S CA 0.205 58.421 58.200 0.026 0.000 1.043 83 S CB 0.921 64.140 63.200 0.031 0.000 0.887 83 S HN 0.292 nan 8.310 nan 0.000 0.516 84 T N 0.364 114.923 114.554 0.009 0.000 3.163 84 T HA 0.051 4.399 4.350 -0.004 0.000 0.260 84 T C 0.599 175.304 174.700 0.009 0.000 1.156 84 T CA 0.764 62.866 62.100 0.002 0.000 1.072 84 T CB -0.248 68.618 68.868 -0.003 0.000 0.937 84 T HN 0.616 nan 8.240 nan 0.000 0.528 85 D N 1.209 121.618 120.400 0.015 0.000 2.349 85 D HA 0.142 4.780 4.640 -0.004 0.000 0.214 85 D C 0.497 176.817 176.300 0.032 0.000 1.063 85 D CA 0.109 54.119 54.000 0.017 0.000 0.847 85 D CB 0.517 41.321 40.800 0.007 0.000 0.933 85 D HN 0.468 nan 8.370 nan 0.000 0.513 86 S N 0.679 116.406 115.700 0.045 0.000 2.523 86 S HA 0.106 4.574 4.470 -0.004 0.000 0.275 86 S C 1.255 175.904 174.600 0.081 0.000 1.281 86 S CA -0.560 57.686 58.200 0.077 0.000 1.050 86 S CB 0.830 64.094 63.200 0.106 0.000 0.937 86 S HN -0.061 nan 8.310 nan 0.000 0.492 87 N N 3.329 122.096 118.700 0.112 0.000 2.142 87 N HA -0.109 4.629 4.740 -0.004 0.000 0.186 87 N C 1.282 176.869 175.510 0.129 0.000 1.023 87 N CA 1.383 54.507 53.050 0.123 0.000 0.852 87 N CB -0.797 37.781 38.487 0.152 0.000 0.998 87 N HN 0.852 nan 8.380 nan 0.000 0.424 88 Y N 2.377 122.720 120.300 0.071 0.000 2.165 88 Y HA -0.156 4.392 4.550 -0.004 0.000 0.286 88 Y C 2.124 178.037 175.900 0.022 0.000 1.155 88 Y CA 1.511 59.639 58.100 0.046 0.000 1.164 88 Y CB -0.653 37.842 38.460 0.058 0.000 0.978 88 Y HN 0.115 nan 8.280 nan 0.000 0.513 89 N N 0.185 118.783 118.700 -0.170 0.000 2.104 89 N HA -0.232 4.506 4.740 -0.004 0.000 0.190 89 N C 2.054 177.446 175.510 -0.196 0.000 1.024 89 N CA 1.873 54.788 53.050 -0.226 0.000 0.853 89 N CB -0.356 38.101 38.487 -0.051 0.000 1.008 89 N HN 0.495 nan 8.380 nan 0.000 0.424 90 M N 1.026 120.570 119.600 -0.094 0.000 2.175 90 M HA -0.037 4.441 4.480 -0.004 0.000 0.264 90 M C 2.029 178.298 176.300 -0.052 0.000 1.063 90 M CA 1.289 56.563 55.300 -0.044 0.000 1.119 90 M CB -0.859 31.755 32.600 0.022 0.000 1.377 90 M HN 0.180 nan 8.290 nan 0.000 0.415 91 A N 0.727 123.488 122.820 -0.097 0.000 1.902 91 A HA -0.209 4.109 4.320 -0.004 0.000 0.217 91 A C 2.333 179.763 177.584 -0.256 0.000 1.181 91 A CA 1.873 53.815 52.037 -0.157 0.000 0.623 91 A CB -0.793 18.084 19.000 -0.204 0.000 0.818 91 A HN 0.630 nan 8.150 nan 0.000 0.443 92 R N -0.206 120.057 120.500 -0.394 0.000 2.070 92 R HA -0.209 4.129 4.340 -0.004 0.000 0.233 92 R C 2.252 178.528 176.300 -0.040 0.000 1.137 92 R CA 1.936 57.844 56.100 -0.320 0.000 0.945 92 R CB -0.362 29.636 30.300 -0.502 0.000 0.845 92 R HN 0.714 nan 8.270 nan 0.000 0.430 93 E N -0.424 119.725 120.200 -0.084 0.000 2.086 93 E HA -0.205 4.143 4.350 -0.004 0.000 0.200 93 E C 1.640 178.262 176.600 0.037 0.000 1.012 93 E CA 1.972 58.341 56.400 -0.052 0.000 0.812 93 E CB -0.009 29.639 29.700 -0.086 0.000 0.743 93 E HN 0.242 nan 8.360 nan 0.000 0.453 94 V N -0.366 119.554 119.914 0.008 0.000 3.235 94 V HA 0.011 4.129 4.120 -0.004 0.000 0.259 94 V C 1.546 177.564 176.094 -0.125 0.000 1.133 94 V CA 1.267 63.542 62.300 -0.042 0.000 1.128 94 V CB 0.648 32.471 31.823 -0.000 0.000 0.757 94 V HN 0.452 nan 8.190 nan 0.000 0.469 95 L N -2.505 118.631 121.223 -0.145 0.000 1.768 95 L HA 0.272 4.610 4.340 -0.004 0.000 0.178 95 L C 1.546 178.121 176.870 -0.490 0.000 1.256 95 L CA 0.927 55.594 54.840 -0.290 0.000 1.175 95 L CB -0.106 41.851 42.059 -0.170 0.000 2.460 95 L HN 0.012 nan 8.230 nan 0.000 0.499 96 L N 2.220 123.183 121.223 -0.433 0.000 2.261 96 L HA -0.193 4.144 4.340 -0.004 0.000 0.216 96 L C 2.502 179.194 176.870 -0.298 0.000 1.114 96 L CA 1.590 56.172 54.840 -0.430 0.000 0.777 96 L CB -1.206 40.643 42.059 -0.350 0.000 0.910 96 L HN 0.600 nan 8.230 nan 0.000 0.440 97 H N -1.323 117.658 119.070 -0.148 0.000 2.518 97 H HA -0.125 4.429 4.556 -0.003 0.000 0.289 97 H C 0.546 175.847 175.328 -0.045 0.000 1.051 97 H CA 1.069 57.063 56.048 -0.089 0.000 1.280 97 H CB -0.161 29.550 29.762 -0.085 0.000 1.380 97 H HN 0.407 nan 8.280 nan 0.000 0.566 98 D N 0.813 120.947 120.400 -0.444 0.000 2.398 98 D HA 0.157 4.795 4.640 -0.004 0.000 0.210 98 D C 0.301 176.511 176.300 -0.150 0.000 1.094 98 D CA -0.118 53.758 54.000 -0.208 0.000 0.839 98 D CB 0.722 41.398 40.800 -0.207 0.000 0.963 98 D HN 0.256 nan 8.370 nan 0.000 0.506 99 I N 2.046 122.506 120.570 -0.182 0.000 2.353 99 I HA 0.256 4.424 4.170 -0.004 0.000 0.293 99 I C -2.162 173.908 176.117 -0.077 0.000 0.992 99 I CA -3.073 58.150 61.300 -0.129 0.000 1.268 99 I CB 0.562 38.427 38.000 -0.225 0.000 1.387 99 I HN -0.384 nan 8.210 nan 0.000 0.478 100 P HA -0.000 nan 4.420 nan 0.000 0.261 100 P C 0.411 177.673 177.300 -0.063 0.000 1.173 100 P CA 0.198 63.278 63.100 -0.033 0.000 0.760 100 P CB 0.641 32.337 31.700 -0.008 0.000 0.783 101 D N 2.109 122.464 120.400 -0.076 0.000 2.172 101 D HA -0.197 4.441 4.640 -0.004 0.000 0.196 101 D C 1.239 177.407 176.300 -0.220 0.000 0.999 101 D CA 1.458 55.383 54.000 -0.125 0.000 0.856 101 D CB -0.360 40.383 40.800 -0.095 0.000 0.934 101 D HN 0.575 nan 8.370 nan 0.000 0.453 102 D N 0.062 120.364 120.400 -0.162 0.000 2.378 102 D HA -0.130 4.508 4.640 -0.004 0.000 0.222 102 D C 1.639 177.811 176.300 -0.215 0.000 0.980 102 D CA 0.300 54.183 54.000 -0.195 0.000 0.907 102 D CB -0.141 40.625 40.800 -0.056 0.000 0.899 102 D HN 0.301 nan 8.370 nan 0.000 0.527 103 L N 0.643 121.776 121.223 -0.149 0.000 2.728 103 L HA 0.196 4.534 4.340 -0.004 0.000 0.238 103 L C -0.143 176.703 176.870 -0.040 0.000 1.143 103 L CA -0.178 54.674 54.840 0.019 0.000 0.937 103 L CB 1.045 43.170 42.059 0.109 0.000 1.225 103 L HN -0.172 nan 8.230 nan 0.000 0.507 104 V N -0.174 119.502 119.914 -0.398 0.000 2.487 104 V HA 0.357 4.474 4.120 -0.004 0.000 0.298 104 V C -0.870 174.817 176.094 -0.678 0.000 1.028 104 V CA -0.313 61.803 62.300 -0.307 0.000 0.860 104 V CB 1.767 33.500 31.823 -0.150 0.000 0.991 104 V HN -0.011 nan 8.190 nan 0.000 0.427 105 F N 6.391 126.182 119.950 -0.264 0.000 2.564 105 F HA 0.456 4.981 4.527 -0.004 0.000 0.361 105 F C -2.104 173.653 175.800 -0.072 0.000 1.161 105 F CA -2.231 55.645 58.000 -0.207 0.000 1.198 105 F CB 1.400 40.166 39.000 -0.390 0.000 1.424 105 F HN 0.317 nan 8.300 nan 0.000 0.517 106 P HA 0.134 nan 4.420 nan 0.000 0.274 106 P C -0.166 177.043 177.300 -0.152 0.000 1.246 106 P CA -0.246 62.645 63.100 -0.348 0.000 0.795 106 P CB 1.031 32.160 31.700 -0.951 0.000 1.006 107 F N 0.302 120.094 119.950 -0.264 0.000 2.496 107 F HA 0.015 4.540 4.527 -0.003 0.000 0.344 107 F C 1.561 177.306 175.800 -0.092 0.000 1.155 107 F CA 0.501 58.317 58.000 -0.306 0.000 1.302 107 F CB 0.172 38.965 39.000 -0.345 0.000 1.159 107 F HN 0.234 nan 8.300 nan 0.000 0.595 108 D N 1.373 121.903 120.400 0.216 0.000 2.483 108 D HA 0.062 4.700 4.640 -0.004 0.000 0.220 108 D C 0.701 177.064 176.300 0.106 0.000 1.173 108 D CA -0.154 53.923 54.000 0.130 0.000 0.964 108 D CB 0.087 40.967 40.800 0.134 0.000 1.046 108 D HN 0.545 nan 8.370 nan 0.000 0.517 109 T N -0.957 113.644 114.554 0.079 0.000 3.188 109 T HA -0.025 4.323 4.350 -0.004 0.000 0.250 109 T C 1.707 176.439 174.700 0.052 0.000 1.077 109 T CA 0.193 62.331 62.100 0.064 0.000 0.967 109 T CB -0.245 68.662 68.868 0.065 0.000 1.006 109 T HN 0.192 nan 8.240 nan 0.000 0.552 110 S N 1.006 116.735 115.700 0.048 0.000 2.493 110 S HA 0.050 4.518 4.470 -0.004 0.000 0.243 110 S C 2.083 176.704 174.600 0.036 0.000 0.991 110 S CA 0.501 58.725 58.200 0.040 0.000 0.957 110 S CB -0.518 62.703 63.200 0.035 0.000 0.756 110 S HN 0.691 nan 8.310 nan 0.000 0.521 111 A N 0.988 123.830 122.820 0.037 0.000 2.044 111 A HA 0.471 4.789 4.320 -0.004 0.000 0.213 111 A C 0.911 178.513 177.584 0.030 0.000 1.169 111 A CA 0.083 52.138 52.037 0.030 0.000 0.724 111 A CB -0.315 18.701 19.000 0.027 0.000 0.840 111 A HN 0.395 nan 8.150 nan 0.000 0.463 112 V N 2.465 122.400 119.914 0.035 0.000 2.599 112 V HA 0.297 4.415 4.120 -0.004 0.000 0.300 112 V C 0.826 176.942 176.094 0.036 0.000 1.034 112 V CA 0.760 63.082 62.300 0.038 0.000 1.115 112 V CB 0.162 32.012 31.823 0.045 0.000 0.934 112 V HN 0.630 nan 8.190 nan 0.000 0.485 113 T N 2.688 117.262 114.554 0.033 0.000 2.926 113 T HA 0.563 4.911 4.350 -0.004 0.000 0.289 113 T C -2.256 172.463 174.700 0.031 0.000 1.054 113 T CA -1.988 60.130 62.100 0.030 0.000 1.015 113 T CB 2.180 71.062 68.868 0.024 0.000 1.167 113 T HN 0.376 nan 8.240 nan 0.000 0.526 114 P HA 0.226 nan 4.420 nan 0.000 0.245 114 P C 1.150 178.465 177.300 0.025 0.000 1.206 114 P CA 0.137 63.253 63.100 0.027 0.000 0.781 114 P CB 0.106 31.819 31.700 0.022 0.000 0.994 115 S N -0.836 114.878 115.700 0.024 0.000 2.515 115 S HA 0.277 4.745 4.470 -0.004 0.000 0.231 115 S C 0.916 175.531 174.600 0.025 0.000 0.987 115 S CA 0.589 58.802 58.200 0.021 0.000 0.936 115 S CB -0.181 63.030 63.200 0.018 0.000 0.766 115 S HN 0.213 nan 8.310 nan 0.000 0.528 116 A N 0.962 123.800 122.820 0.031 0.000 2.594 116 A HA 0.513 4.831 4.320 -0.004 0.000 0.296 116 A C -1.382 176.232 177.584 0.051 0.000 1.061 116 A CA -0.912 51.147 52.037 0.036 0.000 0.689 116 A CB 0.903 19.920 19.000 0.028 0.000 1.280 116 A HN 0.209 nan 8.150 nan 0.000 0.406 117 E N 1.329 121.569 120.200 0.066 0.000 2.316 117 E HA 0.457 4.805 4.350 -0.004 0.000 0.275 117 E C 0.521 177.185 176.600 0.107 0.000 1.029 117 E CA -0.072 56.389 56.400 0.102 0.000 0.871 117 E CB 1.306 31.087 29.700 0.134 0.000 1.022 117 E HN 0.882 nan 8.360 nan 0.000 0.418 118 A N 3.140 126.035 122.820 0.125 0.000 2.531 118 A HA 0.150 4.468 4.320 -0.004 0.000 0.236 118 A C 0.595 178.235 177.584 0.093 0.000 1.062 118 A CA -0.138 51.956 52.037 0.095 0.000 0.760 118 A CB 0.038 19.106 19.000 0.113 0.000 0.995 118 A HN 0.670 nan 8.150 nan 0.000 0.501 119 T N -0.965 113.542 114.554 -0.079 0.000 2.897 119 T HA 0.446 4.794 4.350 -0.004 0.000 0.278 119 T C 1.346 175.619 174.700 -0.712 0.000 0.981 119 T CA 0.059 61.983 62.100 -0.295 0.000 0.973 119 T CB 1.056 69.800 68.868 -0.208 0.000 1.092 119 T HN 1.243 nan 8.240 nan 0.000 0.543 120 S N 0.086 115.028 115.700 -1.263 0.000 2.423 120 S HA 0.001 4.468 4.470 -0.004 0.000 0.231 120 S C 2.280 176.507 174.600 -0.622 0.000 1.014 120 S CA 0.517 57.804 58.200 -1.522 0.000 0.965 120 S CB -1.059 60.950 63.200 -1.985 0.000 0.785 120 S HN 0.989 nan 8.310 nan 0.000 0.495 121 A N 2.297 124.865 122.820 -0.420 0.000 1.929 121 A HA -0.049 4.269 4.320 -0.004 0.000 0.216 121 A C 1.958 179.446 177.584 -0.160 0.000 1.176 121 A CA 1.423 53.324 52.037 -0.226 0.000 0.628 121 A CB -0.733 18.169 19.000 -0.164 0.000 0.816 121 A HN 0.480 nan 8.150 nan 0.000 0.444 122 D N 0.445 120.746 120.400 -0.164 0.000 2.104 122 D HA -0.122 4.516 4.640 -0.004 0.000 0.194 122 D C 2.278 178.539 176.300 -0.065 0.000 0.994 122 D CA 1.660 55.608 54.000 -0.087 0.000 0.830 122 D CB -0.524 40.238 40.800 -0.063 0.000 0.959 122 D HN 0.406 nan 8.370 nan 0.000 0.452 123 A N 0.998 123.759 122.820 -0.098 0.000 1.883 123 A HA -0.216 4.102 4.320 -0.004 0.000 0.217 123 A C 2.334 179.902 177.584 -0.027 0.000 1.186 123 A CA 1.831 53.843 52.037 -0.040 0.000 0.624 123 A CB -0.681 18.327 19.000 0.015 0.000 0.822 123 A HN 0.179 nan 8.150 nan 0.000 0.444 124 M N -1.702 117.865 119.600 -0.056 0.000 2.108 124 M HA -0.187 4.291 4.480 -0.004 0.000 0.261 124 M C 2.365 178.676 176.300 0.017 0.000 1.066 124 M CA 1.568 56.858 55.300 -0.017 0.000 1.107 124 M CB -0.342 32.231 32.600 -0.045 0.000 1.356 124 M HN 0.191 nan 8.290 nan 0.000 0.406 125 R N 0.251 120.754 120.500 0.005 0.000 2.081 125 R HA -0.053 4.285 4.340 -0.004 0.000 0.235 125 R C 2.119 178.464 176.300 0.075 0.000 1.131 125 R CA 1.121 57.240 56.100 0.031 0.000 0.960 125 R CB -1.356 28.953 30.300 0.015 0.000 0.856 125 R HN 0.251 nan 8.270 nan 0.000 0.436 126 V N 0.652 120.610 119.914 0.074 0.000 2.295 126 V HA -0.223 3.895 4.120 -0.004 0.000 0.246 126 V C 2.338 178.567 176.094 0.225 0.000 1.049 126 V CA 1.917 64.296 62.300 0.133 0.000 1.024 126 V CB -0.922 30.943 31.823 0.069 0.000 0.648 126 V HN 0.378 nan 8.190 nan 0.000 0.447 127 A N -0.066 122.848 122.820 0.157 0.000 1.908 127 A HA -0.268 4.050 4.320 -0.004 0.000 0.218 127 A C 2.135 179.872 177.584 0.255 0.000 1.181 127 A CA 2.073 54.253 52.037 0.237 0.000 0.627 127 A CB -0.480 18.601 19.000 0.135 0.000 0.818 127 A HN 0.662 nan 8.150 nan 0.000 0.445 128 E N -0.116 120.182 120.200 0.162 0.000 2.072 128 E HA -0.027 4.321 4.350 -0.004 0.000 0.191 128 E C 2.276 178.960 176.600 0.139 0.000 0.985 128 E CA 0.927 57.403 56.400 0.126 0.000 0.801 128 E CB -0.320 29.425 29.700 0.076 0.000 0.750 128 E HN 0.610 nan 8.360 nan 0.000 0.452 129 A N 0.694 123.614 122.820 0.166 0.000 1.902 129 A HA -0.212 4.106 4.320 -0.004 0.000 0.217 129 A C 2.008 179.724 177.584 0.221 0.000 1.181 129 A CA 1.283 53.421 52.037 0.168 0.000 0.623 129 A CB -0.709 18.396 19.000 0.174 0.000 0.818 129 A HN 0.306 nan 8.150 nan 0.000 0.443 130 Y N 0.661 121.058 120.300 0.161 0.000 2.200 130 Y HA -0.017 4.531 4.550 -0.003 0.000 0.290 130 Y C 2.610 178.556 175.900 0.076 0.000 1.137 130 Y CA 1.028 59.204 58.100 0.127 0.000 1.163 130 Y CB -0.850 37.739 38.460 0.216 0.000 0.988 130 Y HN 0.266 nan 8.280 nan 0.000 0.518 131 G N -0.140 108.768 108.800 0.181 0.000 2.442 131 G HA2 -0.281 3.677 3.960 -0.004 0.000 0.219 131 G HA3 -0.281 3.677 3.960 -0.004 0.000 0.219 131 G C 1.750 176.625 174.900 -0.042 0.000 1.141 131 G CA 1.050 46.181 45.100 0.052 0.000 0.763 131 G HN 0.352 nan 8.290 nan 0.000 0.554 132 K N -0.125 120.269 120.400 -0.009 0.000 2.057 132 K HA -0.067 4.251 4.320 -0.004 0.000 0.207 132 K C 2.675 179.222 176.600 -0.087 0.000 1.049 132 K CA 1.153 57.420 56.287 -0.034 0.000 0.931 132 K CB -0.182 32.320 32.500 0.004 0.000 0.714 132 K HN 0.344 nan 8.250 nan 0.000 0.440 133 Q N 0.682 120.414 119.800 -0.113 0.000 2.079 133 Q HA -0.084 4.254 4.340 -0.004 0.000 0.200 133 Q C 2.245 178.066 176.000 -0.299 0.000 0.974 133 Q CA 1.062 56.764 55.803 -0.168 0.000 0.840 133 Q CB -0.046 28.597 28.738 -0.159 0.000 0.898 133 Q HN 0.325 nan 8.270 nan 0.000 0.430 134 L N -0.072 120.908 121.223 -0.405 0.000 2.046 134 L HA -0.175 4.163 4.340 -0.004 0.000 0.208 134 L C 2.467 179.103 176.870 -0.391 0.000 1.077 134 L CA 0.996 55.518 54.840 -0.529 0.000 0.747 134 L CB -0.632 41.122 42.059 -0.509 0.000 0.896 134 L HN 0.193 nan 8.230 nan 0.000 0.432 135 A N 0.047 122.716 122.820 -0.252 0.000 2.019 135 A HA -0.172 4.146 4.320 -0.004 0.000 0.219 135 A C 2.427 179.912 177.584 -0.166 0.000 1.164 135 A CA 1.842 53.767 52.037 -0.187 0.000 0.644 135 A CB -0.452 18.477 19.000 -0.119 0.000 0.805 135 A HN 0.536 nan 8.150 nan 0.000 0.449 136 S N -1.449 114.155 115.700 -0.160 0.000 2.524 136 S HA 0.256 4.723 4.470 -0.004 0.000 0.216 136 S C 1.465 175.978 174.600 -0.145 0.000 0.987 136 S CA 0.535 58.661 58.200 -0.124 0.000 0.909 136 S CB -0.166 62.985 63.200 -0.082 0.000 0.781 136 S HN 0.409 nan 8.310 nan 0.000 0.521 137 L N 0.113 121.205 121.223 -0.219 0.000 2.500 137 L HA 0.463 4.801 4.340 -0.004 0.000 0.219 137 L C 0.385 177.104 176.870 -0.252 0.000 1.057 137 L CA 0.230 54.935 54.840 -0.225 0.000 0.854 137 L CB 0.122 42.008 42.059 -0.290 0.000 1.078 137 L HN 0.232 nan 8.230 nan 0.000 0.480 138 L N -0.137 120.880 121.223 -0.344 0.000 2.332 138 L HA 0.468 4.806 4.340 -0.004 0.000 0.269 138 L C -2.227 174.488 176.870 -0.258 0.000 1.016 138 L CA -2.051 52.571 54.840 -0.362 0.000 0.809 138 L CB 0.813 42.508 42.059 -0.607 0.000 1.280 138 L HN -0.206 nan 8.230 nan 0.000 0.447 139 P HA 0.262 nan 4.420 nan 0.000 0.274 139 P C -1.128 176.073 177.300 -0.164 0.000 1.237 139 P CA -0.198 62.810 63.100 -0.153 0.000 0.793 139 P CB 0.849 32.480 31.700 -0.115 0.000 0.977 140 L N 1.403 122.553 121.223 -0.121 0.000 2.322 140 L HA 0.525 4.863 4.340 -0.004 0.000 0.281 140 L C 0.537 177.364 176.870 -0.073 0.000 1.014 140 L CA -0.606 54.171 54.840 -0.104 0.000 0.815 140 L CB 1.672 43.676 42.059 -0.091 0.000 1.247 140 L HN 0.328 nan 8.230 nan 0.000 0.421 141 K N 1.535 121.898 120.400 -0.062 0.000 2.378 141 K HA 0.465 4.783 4.320 -0.004 0.000 0.252 141 K C -0.747 175.835 176.600 -0.029 0.000 0.931 141 K CA -0.502 55.760 56.287 -0.040 0.000 0.794 141 K CB 1.970 34.450 32.500 -0.034 0.000 1.181 141 K HN 0.519 nan 8.250 nan 0.000 0.425 142 S N 1.722 117.409 115.700 -0.022 0.000 2.549 142 S HA 0.085 4.553 4.470 -0.004 0.000 0.283 142 S C -0.363 174.232 174.600 -0.009 0.000 1.320 142 S CA -0.568 57.622 58.200 -0.015 0.000 1.058 142 S CB 0.767 63.960 63.200 -0.013 0.000 0.882 142 S HN 0.373 nan 8.310 nan 0.000 0.498 143 V N 4.729 124.639 119.914 -0.006 0.000 2.372 143 V HA 0.579 4.697 4.120 -0.004 0.000 0.261 143 V C 0.919 177.014 176.094 0.001 0.000 1.055 143 V CA 0.745 63.044 62.300 -0.001 0.000 0.930 143 V CB -0.465 31.357 31.823 -0.001 0.000 1.031 143 V HN 1.214 nan 8.190 nan 0.000 0.479 144 G N 5.260 114.062 108.800 0.004 0.000 2.757 144 G HA2 -0.159 3.798 3.960 -0.004 0.000 0.638 144 G HA3 -0.159 3.798 3.960 -0.004 0.000 0.638 144 G C -0.447 174.455 174.900 0.002 0.000 1.344 144 G CA -0.628 44.475 45.100 0.005 0.000 0.855 144 G HN 0.769 nan 8.290 nan 0.000 0.537 145 E N 0.639 120.841 120.200 0.003 0.000 1.985 145 E HA 0.445 4.793 4.350 -0.004 0.000 0.268 145 E C 0.995 177.595 176.600 -0.001 0.000 1.219 145 E CA 0.943 57.343 56.400 0.001 0.000 0.942 145 E CB 0.350 30.051 29.700 0.002 0.000 1.045 145 E HN 2.269 nan 8.360 nan 0.000 0.413 146 A N 2.561 125.379 122.820 -0.003 0.000 3.250 146 A HA -0.150 4.168 4.320 -0.004 0.000 0.256 146 A C 1.071 178.652 177.584 -0.006 0.000 1.231 146 A CA 0.424 52.458 52.037 -0.005 0.000 1.193 146 A CB -2.128 16.869 19.000 -0.004 0.000 1.149 146 A HN 0.743 nan 8.150 nan 0.000 0.930 147 G N -0.267 108.530 108.800 -0.005 0.000 2.712 147 G HA2 0.441 4.398 3.960 -0.004 0.000 0.258 147 G HA3 0.441 4.398 3.960 -0.004 0.000 0.258 147 G C -1.640 173.255 174.900 -0.008 0.000 1.241 147 G CA -0.177 44.920 45.100 -0.005 0.000 0.923 147 G HN 0.403 nan 8.290 nan 0.000 0.548 148 P HA 0.157 nan 4.420 nan 0.000 0.270 148 P C -0.610 176.682 177.300 -0.015 0.000 1.223 148 P CA 0.075 63.169 63.100 -0.011 0.000 0.785 148 P CB 0.633 32.328 31.700 -0.008 0.000 0.923 149 K N 0.644 121.032 120.400 -0.021 0.000 2.211 149 K HA 0.446 4.764 4.320 -0.004 0.000 0.275 149 K C -0.027 176.551 176.600 -0.037 0.000 1.024 149 K CA -0.850 55.419 56.287 -0.031 0.000 0.887 149 K CB 1.328 33.805 32.500 -0.039 0.000 1.084 149 K HN 0.295 nan 8.250 nan 0.000 0.463 150 V N 0.071 119.961 119.914 -0.040 0.000 2.919 150 V HA 0.627 4.745 4.120 -0.004 0.000 0.316 150 V C -2.700 173.341 176.094 -0.088 0.000 1.077 150 V CA -2.801 59.471 62.300 -0.046 0.000 0.977 150 V CB 1.786 33.602 31.823 -0.012 0.000 1.039 150 V HN 0.572 nan 8.190 nan 0.000 0.441 151 P HA 0.287 nan 4.420 nan 0.000 0.278 151 P C -0.705 176.443 177.300 -0.252 0.000 1.238 151 P CA -0.127 62.811 63.100 -0.270 0.000 0.794 151 P CB 1.340 32.765 31.700 -0.457 0.000 0.955 152 V N 4.073 123.819 119.914 -0.280 0.000 2.333 152 V HA 0.228 4.346 4.120 -0.004 0.000 0.274 152 V C 0.285 176.209 176.094 -0.284 0.000 1.028 152 V CA -0.304 61.887 62.300 -0.181 0.000 0.851 152 V CB -0.518 31.242 31.823 -0.104 0.000 1.000 152 V HN 0.338 nan 8.190 nan 0.000 0.456 153 F N 2.711 122.596 119.950 -0.108 0.000 2.399 153 F HA 0.287 4.812 4.527 -0.003 0.000 0.342 153 F C 1.575 177.338 175.800 -0.062 0.000 1.106 153 F CA -0.145 57.788 58.000 -0.112 0.000 1.196 153 F CB 0.865 39.810 39.000 -0.091 0.000 1.163 153 F HN 0.510 nan 8.300 nan 0.000 0.547 154 D N 1.135 121.611 120.400 0.127 0.000 2.097 154 D HA -0.040 4.598 4.640 -0.004 0.000 0.197 154 D C 0.099 176.454 176.300 0.092 0.000 0.984 154 D CA 1.494 55.543 54.000 0.082 0.000 0.826 154 D CB 0.232 41.066 40.800 0.055 0.000 0.973 154 D HN 0.055 nan 8.370 nan 0.000 0.460 155 V N 1.074 121.057 119.914 0.114 0.000 2.638 155 V HA 0.338 4.456 4.120 -0.004 0.000 0.306 155 V C -0.242 175.868 176.094 0.028 0.000 1.052 155 V CA -0.764 61.570 62.300 0.057 0.000 0.885 155 V CB 2.841 34.675 31.823 0.018 0.000 0.999 155 V HN -0.255 nan 8.190 nan 0.000 0.424 156 V N 5.888 125.790 119.914 -0.021 0.000 2.444 156 V HA 0.489 4.607 4.120 -0.004 0.000 0.294 156 V C -0.288 175.772 176.094 -0.057 0.000 1.022 156 V CA -0.448 61.792 62.300 -0.101 0.000 0.850 156 V CB 1.767 33.513 31.823 -0.128 0.000 0.992 156 V HN 0.649 nan 8.190 nan 0.000 0.426 157 L N 6.299 127.506 121.223 -0.027 0.000 2.325 157 L HA 0.686 5.024 4.340 -0.004 0.000 0.279 157 L C -0.661 176.202 176.870 -0.011 0.000 1.054 157 L CA -0.364 54.479 54.840 0.005 0.000 0.804 157 L CB 1.361 43.480 42.059 0.101 0.000 1.200 157 L HN 0.429 nan 8.230 nan 0.000 0.436 158 L N 1.494 122.687 121.223 -0.049 0.000 2.424 158 L HA 0.762 5.100 4.340 -0.004 0.000 0.258 158 L C 0.078 176.900 176.870 -0.080 0.000 0.995 158 L CA -0.543 54.259 54.840 -0.062 0.000 0.821 158 L CB 2.196 44.195 42.059 -0.099 0.000 1.383 158 L HN 0.639 nan 8.230 nan 0.000 0.410 159 G N 0.737 109.487 108.800 -0.083 0.000 2.932 159 G HA2 0.884 4.842 3.960 -0.004 0.000 0.283 159 G HA3 0.884 4.842 3.960 -0.004 0.000 0.283 159 G C -1.388 173.415 174.900 -0.161 0.000 1.336 159 G CA -0.658 44.383 45.100 -0.100 0.000 1.056 159 G HN 0.361 nan 8.290 nan 0.000 0.522 160 L N -0.468 120.648 121.223 -0.177 0.000 2.409 160 L HA 0.656 4.994 4.340 -0.004 0.000 0.262 160 L C 0.523 177.225 176.870 -0.280 0.000 0.992 160 L CA -0.984 53.698 54.840 -0.263 0.000 0.817 160 L CB 2.462 44.405 42.059 -0.193 0.000 1.350 160 L HN 0.739 nan 8.230 nan 0.000 0.411 161 G N -0.484 108.068 108.800 -0.412 0.000 2.462 161 G HA2 0.406 4.364 3.960 -0.004 0.000 0.319 161 G HA3 0.406 4.364 3.960 -0.004 0.000 0.319 161 G C 0.697 175.570 174.900 -0.044 0.000 1.171 161 G CA 0.008 45.006 45.100 -0.171 0.000 0.920 161 G HN 0.699 nan 8.290 nan 0.000 0.499 162 S N -0.600 115.155 115.700 0.092 0.000 2.522 162 S HA -0.092 4.376 4.470 -0.004 0.000 0.227 162 S C 1.333 176.161 174.600 0.380 0.000 0.986 162 S CA 1.219 59.525 58.200 0.176 0.000 0.929 162 S CB 0.034 63.344 63.200 0.184 0.000 0.769 162 S HN 0.663 nan 8.310 nan 0.000 0.529 163 D N 0.637 121.244 120.400 0.345 0.000 2.340 163 D HA 0.207 4.845 4.640 -0.004 0.000 0.220 163 D C 1.421 177.996 176.300 0.459 0.000 1.039 163 D CA 0.661 54.926 54.000 0.442 0.000 0.866 163 D CB -0.610 40.404 40.800 0.356 0.000 0.913 163 D HN 0.550 nan 8.370 nan 0.000 0.523 164 G N 0.804 109.700 108.800 0.160 0.000 2.175 164 G HA2 -0.271 3.687 3.960 -0.004 0.000 0.244 164 G HA3 -0.271 3.687 3.960 -0.004 0.000 0.244 164 G C 0.337 175.218 174.900 -0.032 0.000 0.982 164 G CA 0.299 45.328 45.100 -0.118 0.000 0.641 164 G HN 0.818 nan 8.290 nan 0.000 0.527 165 H N 0.076 119.144 119.070 -0.004 0.000 2.544 165 H HA 0.766 5.320 4.556 -0.004 0.000 0.365 165 H C -0.425 174.834 175.328 -0.115 0.000 1.268 165 H CA 0.703 56.706 56.048 -0.075 0.000 1.400 165 H CB 1.678 31.319 29.762 -0.202 0.000 1.538 165 H HN 0.224 nan 8.280 nan 0.000 0.597 166 T N -0.461 113.972 114.554 -0.202 0.000 2.900 166 T HA 0.530 4.877 4.350 -0.004 0.000 0.303 166 T C -0.124 174.566 174.700 -0.016 0.000 1.142 166 T CA 0.798 62.776 62.100 -0.203 0.000 1.007 166 T CB 0.835 69.628 68.868 -0.125 0.000 1.156 166 T HN 1.215 nan 8.240 nan 0.000 0.490 167 A N 2.499 125.309 122.820 -0.016 0.000 5.584 167 A HA -0.156 4.162 4.320 -0.004 0.000 0.303 167 A C 0.904 178.481 177.584 -0.011 0.000 1.923 167 A CA 1.321 53.372 52.037 0.023 0.000 0.717 167 A CB -1.946 17.080 19.000 0.045 0.000 1.281 167 A HN 1.281 nan 8.150 nan 0.000 0.379 168 S N 0.122 115.767 115.700 -0.092 0.000 2.449 168 S HA 0.534 5.002 4.470 -0.004 0.000 0.237 168 S C -0.220 174.122 174.600 -0.430 0.000 1.214 168 S CA 0.124 58.148 58.200 -0.294 0.000 1.226 168 S CB -0.500 62.708 63.200 0.014 0.000 0.904 168 S HN 0.481 nan 8.310 nan 0.000 0.490 169 I N 2.221 122.529 120.570 -0.436 0.000 2.361 169 I HA 0.349 4.517 4.170 -0.004 0.000 0.282 169 I C -0.576 175.370 176.117 -0.286 0.000 1.075 169 I CA -0.393 60.779 61.300 -0.213 0.000 1.205 169 I CB 0.115 38.105 38.000 -0.018 0.000 1.406 169 I HN 0.177 nan 8.210 nan 0.000 0.481 170 F N 6.074 126.045 119.950 0.035 0.000 2.380 170 F HA 0.393 4.918 4.527 -0.003 0.000 0.325 170 F C -1.829 174.011 175.800 0.068 0.000 1.136 170 F CA -2.256 55.750 58.000 0.010 0.000 1.171 170 F CB 0.068 39.004 39.000 -0.107 0.000 1.230 170 F HN 0.197 nan 8.300 nan 0.000 0.554 171 P HA 0.124 nan 4.420 nan 0.000 0.268 171 P C 0.485 177.876 177.300 0.152 0.000 1.205 171 P CA 0.671 63.890 63.100 0.198 0.000 0.771 171 P CB 0.576 32.397 31.700 0.200 0.000 0.858 172 G N 1.442 110.312 108.800 0.117 0.000 2.166 172 G HA2 -0.251 3.707 3.960 -0.004 0.000 0.260 172 G HA3 -0.251 3.707 3.960 -0.004 0.000 0.260 172 G C 0.403 175.355 174.900 0.086 0.000 0.986 172 G CA 0.507 45.659 45.100 0.087 0.000 0.683 172 G HN 0.797 nan 8.290 nan 0.000 0.527 173 S N -1.325 114.439 115.700 0.107 0.000 2.669 173 S HA 0.600 5.068 4.470 -0.004 0.000 0.270 173 S C 1.172 175.822 174.600 0.084 0.000 1.225 173 S CA 0.545 58.812 58.200 0.110 0.000 0.991 173 S CB 1.821 65.114 63.200 0.154 0.000 0.987 173 S HN 0.370 nan 8.310 nan 0.000 0.552 174 Q N 1.105 120.961 119.800 0.093 0.000 2.083 174 Q HA 0.095 4.433 4.340 -0.004 0.000 0.198 174 Q C 2.205 178.238 176.000 0.055 0.000 0.969 174 Q CA 2.199 58.047 55.803 0.074 0.000 0.838 174 Q CB -1.288 27.507 28.738 0.095 0.000 0.900 174 Q HN 0.924 nan 8.270 nan 0.000 0.436 175 A N 0.842 123.705 122.820 0.071 0.000 1.917 175 A HA -0.289 4.029 4.320 -0.004 0.000 0.219 175 A C 2.034 179.597 177.584 -0.035 0.000 1.182 175 A CA 1.971 54.026 52.037 0.030 0.000 0.633 175 A CB -0.933 18.096 19.000 0.049 0.000 0.819 175 A HN 0.672 nan 8.150 nan 0.000 0.448 176 E N -0.101 120.089 120.200 -0.017 0.000 2.209 176 E HA -0.204 4.144 4.350 -0.004 0.000 0.196 176 E C 1.281 177.838 176.600 -0.071 0.000 0.993 176 E CA 1.237 57.604 56.400 -0.055 0.000 0.819 176 E CB -0.040 29.676 29.700 0.026 0.000 0.745 176 E HN 0.521 nan 8.360 nan 0.000 0.477 177 K N 0.529 120.911 120.400 -0.030 0.000 2.487 177 K HA 0.027 4.345 4.320 -0.004 0.000 0.192 177 K C -0.008 176.568 176.600 -0.041 0.000 1.027 177 K CA 0.314 56.586 56.287 -0.024 0.000 1.054 177 K CB 0.293 32.795 32.500 0.004 0.000 0.824 177 K HN 0.195 nan 8.250 nan 0.000 0.510 178 E N 1.653 121.814 120.200 -0.065 0.000 1.964 178 E HA 0.012 4.360 4.350 -0.004 0.000 0.264 178 E C 0.424 176.965 176.600 -0.098 0.000 1.120 178 E CA -0.130 56.234 56.400 -0.061 0.000 1.061 178 E CB 0.354 30.032 29.700 -0.036 0.000 1.190 178 E HN 0.182 nan 8.360 nan 0.000 0.459 179 T N -2.565 111.941 114.554 -0.080 0.000 2.985 179 T HA -0.055 4.293 4.350 -0.004 0.000 0.254 179 T C 1.142 175.818 174.700 -0.040 0.000 1.021 179 T CA -0.120 61.930 62.100 -0.083 0.000 0.957 179 T CB 0.156 68.981 68.868 -0.072 0.000 1.047 179 T HN 0.224 nan 8.240 nan 0.000 0.511 180 D N 1.227 121.612 120.400 -0.026 0.000 2.348 180 D HA 0.265 4.903 4.640 -0.004 0.000 0.211 180 D C 1.743 178.037 176.300 -0.009 0.000 0.998 180 D CA 0.816 54.809 54.000 -0.013 0.000 0.873 180 D CB -0.448 40.348 40.800 -0.007 0.000 0.925 180 D HN 0.585 nan 8.370 nan 0.000 0.524 181 G N 0.598 109.391 108.800 -0.012 0.000 2.218 181 G HA2 -0.306 3.652 3.960 -0.004 0.000 0.216 181 G HA3 -0.306 3.652 3.960 -0.004 0.000 0.216 181 G C 1.183 176.081 174.900 -0.004 0.000 0.994 181 G CA 0.243 45.339 45.100 -0.007 0.000 0.637 181 G HN 0.375 nan 8.290 nan 0.000 0.505 182 K N -0.204 120.195 120.400 -0.003 0.000 2.097 182 K HA 0.174 4.492 4.320 -0.004 0.000 0.205 182 K C 0.771 177.376 176.600 0.008 0.000 1.050 182 K CA 1.418 57.706 56.287 0.001 0.000 0.938 182 K CB 0.164 32.665 32.500 0.002 0.000 0.718 182 K HN 0.317 nan 8.250 nan 0.000 0.442 183 V N 1.846 121.766 119.914 0.010 0.000 2.328 183 V HA 0.042 4.160 4.120 -0.004 0.000 0.278 183 V C 1.081 177.193 176.094 0.031 0.000 1.021 183 V CA -0.257 62.057 62.300 0.024 0.000 0.838 183 V CB 1.561 33.399 31.823 0.025 0.000 0.999 183 V HN -0.083 nan 8.190 nan 0.000 0.447 184 V N 5.178 125.120 119.914 0.047 0.000 2.379 184 V HA 0.024 4.142 4.120 -0.004 0.000 0.243 184 V C 0.632 176.798 176.094 0.120 0.000 1.035 184 V CA 1.089 63.430 62.300 0.068 0.000 1.035 184 V CB 0.426 32.279 31.823 0.050 0.000 0.673 184 V HN 0.622 nan 8.190 nan 0.000 0.457 185 V N 0.287 120.289 119.914 0.147 0.000 2.409 185 V HA 0.500 4.618 4.120 -0.004 0.000 0.291 185 V C -0.076 176.099 176.094 0.136 0.000 1.020 185 V CA -0.181 62.242 62.300 0.203 0.000 0.848 185 V CB 1.391 33.424 31.823 0.350 0.000 0.990 185 V HN 0.294 nan 8.190 nan 0.000 0.430 186 S N 3.401 119.165 115.700 0.107 0.000 2.738 186 S HA 0.847 5.315 4.470 -0.004 0.000 0.284 186 S C -0.356 174.301 174.600 0.093 0.000 1.146 186 S CA -0.328 57.923 58.200 0.085 0.000 0.997 186 S CB 1.842 65.078 63.200 0.060 0.000 1.081 186 S HN 1.075 nan 8.310 nan 0.000 0.553 187 V N -0.713 119.278 119.914 0.129 0.000 2.914 187 V HA 1.048 5.166 4.120 -0.004 0.000 0.314 187 V C 0.021 176.292 176.094 0.295 0.000 1.084 187 V CA -0.211 62.209 62.300 0.200 0.000 0.963 187 V CB 1.114 33.062 31.823 0.208 0.000 1.025 187 V HN 1.098 nan 8.190 nan 0.000 0.432 188 G N 1.217 110.231 108.800 0.357 0.000 2.692 188 G HA2 0.687 4.645 3.960 -0.004 0.000 0.291 188 G HA3 0.687 4.645 3.960 -0.004 0.000 0.291 188 G C -2.255 172.678 174.900 0.055 0.000 1.423 188 G CA -0.660 44.612 45.100 0.286 0.000 0.843 188 G HN 1.031 nan 8.290 nan 0.000 0.486 189 F N 2.265 121.958 119.950 -0.429 0.000 2.518 189 F HA 0.624 5.149 4.527 -0.004 0.000 0.323 189 F C -1.895 173.454 175.800 -0.751 0.000 1.129 189 F CA -2.081 55.406 58.000 -0.855 0.000 0.920 189 F CB 2.409 40.539 39.000 -1.450 0.000 1.160 189 F HN 0.284 nan 8.300 nan 0.000 0.440 190 P HA -0.023 nan 4.420 nan 0.000 0.268 190 P C -0.631 176.087 177.300 -0.971 0.000 1.189 190 P CA 0.130 62.264 63.100 -1.611 0.000 0.771 190 P CB 0.461 31.488 31.700 -1.121 0.000 0.822 191 S N 0.244 115.367 115.700 -0.963 0.000 2.614 191 S HA 0.074 4.542 4.470 -0.004 0.000 0.265 191 S C 1.456 175.918 174.600 -0.230 0.000 1.303 191 S CA -0.007 57.983 58.200 -0.350 0.000 1.000 191 S CB 0.814 63.947 63.200 -0.111 0.000 0.935 191 S HN 0.568 nan 8.310 nan 0.000 0.551 192 E N 1.636 121.771 120.200 -0.109 0.000 2.164 192 E HA -0.298 4.050 4.350 -0.004 0.000 0.206 192 E C 1.455 178.016 176.600 -0.065 0.000 1.032 192 E CA 2.680 59.038 56.400 -0.070 0.000 0.832 192 E CB -1.279 28.402 29.700 -0.032 0.000 0.742 192 E HN 0.861 nan 8.360 nan 0.000 0.460 193 T N -2.155 112.374 114.554 -0.041 0.000 3.129 193 T HA 0.198 4.546 4.350 -0.004 0.000 0.251 193 T C 0.474 175.161 174.700 -0.023 0.000 1.117 193 T CA -0.058 62.036 62.100 -0.010 0.000 1.034 193 T CB 0.035 68.927 68.868 0.040 0.000 0.968 193 T HN -0.026 nan 8.240 nan 0.000 0.526 194 M N 1.342 120.883 119.600 -0.097 0.000 2.472 194 M HA 0.634 5.112 4.480 -0.004 0.000 0.331 194 M C -0.134 176.061 176.300 -0.176 0.000 1.170 194 M CA -1.259 53.973 55.300 -0.112 0.000 1.009 194 M CB 1.754 34.266 32.600 -0.146 0.000 1.672 194 M HN -0.026 nan 8.290 nan 0.000 0.453 195 K N 1.460 121.787 120.400 -0.122 0.000 2.536 195 K HA 0.640 4.958 4.320 -0.004 0.000 0.269 195 K C -2.532 174.011 176.600 -0.096 0.000 0.965 195 K CA -1.357 54.850 56.287 -0.134 0.000 0.860 195 K CB 2.293 34.746 32.500 -0.079 0.000 1.423 195 K HN 0.475 nan 8.250 nan 0.000 0.438 196 P HA 0.174 nan 4.420 nan 0.000 0.272 196 P C -0.923 176.221 177.300 -0.260 0.000 1.230 196 P CA -0.418 62.603 63.100 -0.132 0.000 0.788 196 P CB 0.492 32.141 31.700 -0.085 0.000 0.949 197 K N 1.181 121.435 120.400 -0.243 0.000 2.222 197 K HA 0.397 4.715 4.320 -0.004 0.000 0.243 197 K C -0.156 176.245 176.600 -0.332 0.000 1.160 197 K CA -0.539 55.511 56.287 -0.395 0.000 1.090 197 K CB -0.297 32.138 32.500 -0.107 0.000 1.694 197 K HN 0.296 nan 8.250 nan 0.000 0.361 198 V N 0.610 120.209 119.914 -0.525 0.000 3.114 198 V HA 0.504 4.622 4.120 -0.004 0.000 0.308 198 V C -1.153 174.716 176.094 -0.374 0.000 1.168 198 V CA -1.132 61.058 62.300 -0.183 0.000 1.015 198 V CB 1.557 33.358 31.823 -0.036 0.000 1.050 198 V HN 0.610 nan 8.190 nan 0.000 0.433 199 W N 4.185 125.512 121.300 0.044 0.000 2.158 199 W HA 0.533 5.191 4.660 -0.004 0.000 0.339 199 W C 0.553 177.051 176.519 -0.035 0.000 1.294 199 W CA 0.047 57.447 57.345 0.091 0.000 1.231 199 W CB 0.467 30.024 29.460 0.162 0.000 1.143 199 W HN 0.440 nan 8.180 nan 0.000 0.571 200 R N 1.500 122.108 120.500 0.180 0.000 2.854 200 R HA 0.673 5.011 4.340 -0.004 0.000 0.271 200 R C -0.817 175.507 176.300 0.039 0.000 0.996 200 R CA -1.254 54.880 56.100 0.057 0.000 0.961 200 R CB 0.422 30.754 30.300 0.054 0.000 1.182 200 R HN 0.369 nan 8.270 nan 0.000 0.479 201 V N -2.398 117.409 119.914 -0.179 0.000 2.715 201 V HA 0.888 5.005 4.120 -0.004 0.000 0.310 201 V C -0.133 175.805 176.094 -0.260 0.000 1.054 201 V CA -0.526 61.585 62.300 -0.314 0.000 0.928 201 V CB 1.930 33.291 31.823 -0.770 0.000 1.007 201 V HN 0.836 nan 8.190 nan 0.000 0.437 202 T N 3.204 117.722 114.554 -0.061 0.000 2.885 202 T HA 0.508 4.856 4.350 -0.004 0.000 0.322 202 T C -0.855 173.936 174.700 0.151 0.000 1.387 202 T CA -0.624 61.511 62.100 0.059 0.000 1.041 202 T CB 1.410 70.296 68.868 0.030 0.000 1.287 202 T HN 0.854 nan 8.240 nan 0.000 0.491 203 L N 3.624 124.957 121.223 0.184 0.000 2.461 203 L HA 0.362 4.700 4.340 -0.004 0.000 0.272 203 L C 1.336 178.254 176.870 0.080 0.000 1.197 203 L CA -0.396 54.545 54.840 0.169 0.000 0.836 203 L CB 0.876 43.004 42.059 0.114 0.000 1.105 203 L HN 0.865 nan 8.230 nan 0.000 0.477 204 S N 2.487 118.220 115.700 0.055 0.000 2.645 204 S HA 0.284 4.752 4.470 -0.004 0.000 0.266 204 S C -1.875 172.648 174.600 -0.127 0.000 1.258 204 S CA -1.171 57.009 58.200 -0.033 0.000 0.990 204 S CB 1.277 64.466 63.200 -0.019 0.000 0.967 204 S HN 0.375 nan 8.310 nan 0.000 0.556 205 P HA -0.058 nan 4.420 nan 0.000 0.215 205 P C 1.678 178.828 177.300 -0.250 0.000 1.153 205 P CA 2.127 64.815 63.100 -0.686 0.000 0.853 205 P CB -0.394 30.705 31.700 -1.002 0.000 0.788 206 A N -0.759 121.971 122.820 -0.150 0.000 1.873 206 A HA -0.249 4.069 4.320 -0.004 0.000 0.218 206 A C 2.275 179.865 177.584 0.012 0.000 1.193 206 A CA 2.829 54.839 52.037 -0.046 0.000 0.629 206 A CB -1.948 17.032 19.000 -0.032 0.000 0.826 206 A HN 0.178 nan 8.150 nan 0.000 0.447 207 T N 0.361 114.933 114.554 0.030 0.000 2.684 207 T HA -0.130 4.218 4.350 -0.004 0.000 0.267 207 T C 1.805 176.583 174.700 0.131 0.000 1.036 207 T CA 1.623 63.781 62.100 0.096 0.000 1.148 207 T CB -0.483 68.472 68.868 0.144 0.000 0.863 207 T HN 0.439 nan 8.240 nan 0.000 0.436 208 I N 0.913 121.552 120.570 0.115 0.000 2.208 208 I HA -0.183 3.985 4.170 -0.004 0.000 0.245 208 I C 2.418 178.631 176.117 0.161 0.000 1.097 208 I CA 1.385 62.776 61.300 0.151 0.000 1.363 208 I CB -0.425 37.720 38.000 0.241 0.000 1.051 208 I HN 0.253 nan 8.210 nan 0.000 0.413 209 M N -0.326 119.372 119.600 0.163 0.000 2.549 209 M HA -0.156 4.322 4.480 -0.004 0.000 0.260 209 M C 1.668 178.023 176.300 0.091 0.000 1.076 209 M CA 1.129 56.510 55.300 0.135 0.000 1.090 209 M CB -0.172 32.506 32.600 0.130 0.000 1.418 209 M HN 0.250 nan 8.290 nan 0.000 0.486 210 Q N -0.127 119.724 119.800 0.086 0.000 2.392 210 Q HA 0.284 4.622 4.340 -0.004 0.000 0.203 210 Q C 0.536 176.580 176.000 0.073 0.000 0.917 210 Q CA 0.120 55.961 55.803 0.063 0.000 0.939 210 Q CB -0.013 28.749 28.738 0.039 0.000 1.063 210 Q HN 0.432 nan 8.270 nan 0.000 0.516 211 A N 1.098 123.982 122.820 0.107 0.000 2.483 211 A HA 0.050 4.367 4.320 -0.004 0.000 0.238 211 A C 1.061 178.689 177.584 0.074 0.000 1.070 211 A CA -0.046 52.062 52.037 0.118 0.000 0.770 211 A CB 0.357 19.434 19.000 0.129 0.000 1.008 211 A HN 0.223 nan 8.150 nan 0.000 0.497 212 R N 0.814 121.352 120.500 0.065 0.000 2.092 212 R HA -0.024 4.314 4.340 -0.004 0.000 0.231 212 R C -0.134 176.190 176.300 0.040 0.000 1.119 212 R CA 1.162 57.288 56.100 0.045 0.000 0.970 212 R CB -0.028 30.295 30.300 0.037 0.000 0.864 212 R HN 0.774 nan 8.270 nan 0.000 0.440 213 N N -0.196 118.528 118.700 0.040 0.000 2.235 213 N HA 0.302 5.040 4.740 -0.004 0.000 0.293 213 N C -1.578 173.935 175.510 0.005 0.000 1.083 213 N CA -0.409 52.652 53.050 0.019 0.000 0.801 213 N CB 3.261 41.755 38.487 0.012 0.000 1.559 213 N HN -0.233 nan 8.380 nan 0.000 0.472 214 V N 2.364 122.261 119.914 -0.028 0.000 2.638 214 V HA 0.560 4.678 4.120 -0.004 0.000 0.306 214 V C -0.409 175.607 176.094 -0.130 0.000 1.052 214 V CA -0.603 61.654 62.300 -0.072 0.000 0.885 214 V CB 2.025 33.800 31.823 -0.080 0.000 0.999 214 V HN 0.540 nan 8.190 nan 0.000 0.424 215 I N 4.643 125.133 120.570 -0.133 0.000 2.439 215 I HA 0.489 4.657 4.170 -0.004 0.000 0.285 215 I C -0.714 175.290 176.117 -0.187 0.000 1.021 215 I CA -0.816 60.392 61.300 -0.152 0.000 1.091 215 I CB 2.147 40.104 38.000 -0.072 0.000 1.242 215 I HN 0.280 nan 8.210 nan 0.000 0.439 216 V N 7.329 127.061 119.914 -0.304 0.000 2.370 216 V HA 0.389 4.507 4.120 -0.004 0.000 0.279 216 V C -0.236 175.793 176.094 -0.110 0.000 1.029 216 V CA -0.537 61.603 62.300 -0.266 0.000 0.870 216 V CB 1.476 33.013 31.823 -0.477 0.000 0.984 216 V HN 0.389 nan 8.190 nan 0.000 0.451 217 L N 4.971 126.154 121.223 -0.067 0.000 2.287 217 L HA 0.870 5.208 4.340 -0.004 0.000 0.287 217 L C 0.188 177.044 176.870 -0.022 0.000 1.022 217 L CA 0.107 54.928 54.840 -0.033 0.000 0.814 217 L CB 1.528 43.548 42.059 -0.065 0.000 1.217 217 L HN 0.813 nan 8.230 nan 0.000 0.420 218 A N 1.689 124.517 122.820 0.014 0.000 2.517 218 A HA 0.841 5.159 4.320 -0.004 0.000 0.297 218 A C -0.462 177.127 177.584 0.008 0.000 1.050 218 A CA -0.319 51.716 52.037 -0.002 0.000 0.694 218 A CB 1.665 20.661 19.000 -0.005 0.000 1.277 218 A HN 0.595 nan 8.150 nan 0.000 0.400 219 T N -1.157 113.392 114.554 -0.007 0.000 2.887 219 T HA 0.958 5.306 4.350 -0.004 0.000 0.292 219 T C 0.197 174.894 174.700 -0.004 0.000 1.087 219 T CA -0.244 61.856 62.100 0.001 0.000 1.009 219 T CB 1.465 70.335 68.868 0.004 0.000 1.203 219 T HN 2.724 nan 8.240 nan 0.000 0.518 220 G N -0.600 108.202 108.800 0.003 0.000 2.784 220 G HA2 0.431 4.389 3.960 -0.004 0.000 0.686 220 G HA3 0.431 4.389 3.960 -0.004 0.000 0.686 220 G C 0.548 175.457 174.900 0.014 0.000 1.156 220 G CA -0.256 44.850 45.100 0.009 0.000 0.757 220 G HN 1.488 nan 8.290 nan 0.000 0.642 221 A N 1.004 123.840 122.820 0.027 0.000 1.930 221 A HA 0.086 4.404 4.320 -0.004 0.000 0.217 221 A C 2.187 179.814 177.584 0.071 0.000 1.175 221 A CA 2.129 54.190 52.037 0.040 0.000 0.627 221 A CB -0.284 18.739 19.000 0.038 0.000 0.815 221 A HN 1.494 nan 8.150 nan 0.000 0.443 222 E N 0.776 121.021 120.200 0.075 0.000 2.409 222 E HA -0.169 4.178 4.350 -0.004 0.000 0.198 222 E C 0.976 177.659 176.600 0.138 0.000 1.024 222 E CA 1.323 57.797 56.400 0.123 0.000 0.861 222 E CB -0.254 29.506 29.700 0.100 0.000 0.788 222 E HN 0.636 nan 8.360 nan 0.000 0.521 223 K N -0.078 120.343 120.400 0.035 0.000 2.358 223 K HA 0.129 4.447 4.320 -0.004 0.000 0.200 223 K C 2.191 178.695 176.600 -0.159 0.000 1.030 223 K CA 0.564 56.792 56.287 -0.098 0.000 1.097 223 K CB 0.700 33.137 32.500 -0.105 0.000 0.862 223 K HN 0.151 nan 8.250 nan 0.000 0.534 224 K N 1.958 122.344 120.400 -0.024 0.000 2.032 224 K HA -0.170 4.147 4.320 -0.004 0.000 0.209 224 K C 1.537 178.129 176.600 -0.013 0.000 1.048 224 K CA 1.748 58.027 56.287 -0.013 0.000 0.927 224 K CB -1.565 30.963 32.500 0.047 0.000 0.712 224 K HN 0.607 nan 8.250 nan 0.000 0.441 225 W N 0.714 122.009 121.300 -0.009 0.000 2.364 225 W HA -0.143 4.515 4.660 -0.003 0.000 0.281 225 W C 1.327 177.840 176.519 -0.010 0.000 1.219 225 W CA 1.202 58.543 57.345 -0.006 0.000 1.220 225 W CB -0.999 28.464 29.460 0.005 0.000 1.127 225 W HN 0.064 nan 8.180 nan 0.000 0.556 226 V N 2.039 121.355 119.914 -0.996 0.000 2.270 226 V HA -0.322 3.796 4.120 -0.004 0.000 0.245 226 V C 2.706 178.550 176.094 -0.416 0.000 1.043 226 V CA 2.224 63.940 62.300 -0.975 0.000 1.014 226 V CB -1.376 29.892 31.823 -0.925 0.000 0.645 226 V HN 0.073 nan 8.190 nan 0.000 0.447 227 V N 0.607 120.337 119.914 -0.306 0.000 2.255 227 V HA -0.294 3.823 4.120 -0.004 0.000 0.247 227 V C 2.354 178.321 176.094 -0.212 0.000 1.051 227 V CA 2.384 64.524 62.300 -0.267 0.000 1.018 227 V CB -0.849 30.829 31.823 -0.242 0.000 0.641 227 V HN 0.563 nan 8.190 nan 0.000 0.445 228 D N 0.731 121.058 120.400 -0.120 0.000 2.123 228 D HA -0.147 4.491 4.640 -0.004 0.000 0.196 228 D C 2.202 178.497 176.300 -0.009 0.000 0.992 228 D CA 1.717 55.691 54.000 -0.044 0.000 0.833 228 D CB -0.779 40.039 40.800 0.031 0.000 0.954 228 D HN 0.493 nan 8.370 nan 0.000 0.455 229 G N 0.574 109.380 108.800 0.010 0.000 2.450 229 G HA2 -0.211 3.747 3.960 -0.004 0.000 0.220 229 G HA3 -0.211 3.747 3.960 -0.004 0.000 0.220 229 G C 1.782 176.680 174.900 -0.003 0.000 1.130 229 G CA 0.438 45.571 45.100 0.055 0.000 0.760 229 G HN 0.289 nan 8.290 nan 0.000 0.557 230 I N 0.090 120.617 120.570 -0.071 0.000 2.277 230 I HA 0.012 4.180 4.170 -0.004 0.000 0.243 230 I C 2.526 178.644 176.117 0.001 0.000 1.094 230 I CA 0.491 61.753 61.300 -0.064 0.000 1.393 230 I CB -0.120 37.833 38.000 -0.077 0.000 1.078 230 I HN 0.080 nan 8.210 nan 0.000 0.417 231 L N 0.842 122.046 121.223 -0.032 0.000 2.217 231 L HA 0.044 4.381 4.340 -0.004 0.000 0.211 231 L C 1.498 178.394 176.870 0.044 0.000 1.107 231 L CA -0.165 54.684 54.840 0.014 0.000 0.783 231 L CB -0.690 41.303 42.059 -0.111 0.000 0.919 231 L HN 0.149 nan 8.230 nan 0.000 0.442 232 A N 0.870 123.709 122.820 0.030 0.000 2.565 232 A HA -0.079 4.239 4.320 -0.004 0.000 0.237 232 A C 0.987 178.605 177.584 0.057 0.000 1.053 232 A CA 0.001 52.064 52.037 0.043 0.000 0.755 232 A CB 0.046 19.080 19.000 0.056 0.000 0.980 232 A HN 0.324 nan 8.150 nan 0.000 0.506 233 D N 1.208 121.638 120.400 0.051 0.000 2.218 233 D HA -0.059 4.579 4.640 -0.004 0.000 0.204 233 D C 0.299 176.630 176.300 0.052 0.000 0.976 233 D CA 1.441 55.474 54.000 0.055 0.000 0.853 233 D CB -0.043 40.782 40.800 0.042 0.000 0.939 233 D HN 0.501 nan 8.370 nan 0.000 0.481 234 T N 0.298 114.883 114.554 0.052 0.000 2.888 234 T HA 0.530 4.877 4.350 -0.004 0.000 0.284 234 T C -0.433 174.315 174.700 0.081 0.000 1.017 234 T CA -0.699 61.436 62.100 0.059 0.000 1.022 234 T CB 2.297 71.195 68.868 0.049 0.000 1.013 234 T HN -0.005 nan 8.240 nan 0.000 0.465 235 A N 2.497 125.368 122.820 0.085 0.000 2.328 235 A HA 0.615 4.933 4.320 -0.004 0.000 0.284 235 A C -0.570 177.114 177.584 0.166 0.000 1.160 235 A CA -0.101 51.997 52.037 0.101 0.000 0.818 235 A CB -0.084 18.959 19.000 0.072 0.000 1.087 235 A HN 0.937 nan 8.150 nan 0.000 0.504 236 H N 1.636 120.739 119.070 0.055 0.000 3.179 236 H HA 0.322 4.876 4.556 -0.004 0.000 0.331 236 H C -0.433 174.935 175.328 0.068 0.000 1.013 236 H CA -0.499 55.579 56.048 0.050 0.000 1.430 236 H CB 0.520 30.305 29.762 0.039 0.000 1.895 236 H HN 0.682 nan 8.280 nan 0.000 0.468 237 K N 2.105 122.286 120.400 -0.365 0.000 3.035 237 K HA -0.155 4.163 4.320 -0.004 0.000 0.262 237 K C -0.074 176.548 176.600 0.037 0.000 1.024 237 K CA 0.819 56.976 56.287 -0.216 0.000 0.748 237 K CB -1.963 30.357 32.500 -0.300 0.000 1.247 237 K HN 0.692 nan 8.250 nan 0.000 0.482 238 A N 1.690 124.554 122.820 0.074 0.000 2.520 238 A HA 0.299 4.617 4.320 -0.004 0.000 0.235 238 A C -1.199 176.514 177.584 0.214 0.000 1.065 238 A CA -0.571 51.554 52.037 0.146 0.000 0.764 238 A CB -0.077 18.977 19.000 0.090 0.000 1.002 238 A HN 0.155 nan 8.150 nan 0.000 0.502 239 P HA 0.190 nan 4.420 nan 0.000 0.276 239 P C 1.027 178.383 177.300 0.093 0.000 1.244 239 P CA -0.509 62.679 63.100 0.146 0.000 0.801 239 P CB 0.891 32.474 31.700 -0.195 0.000 1.006 240 V N 2.007 121.995 119.914 0.124 0.000 2.324 240 V HA -0.304 3.814 4.120 -0.004 0.000 0.250 240 V C 2.530 178.714 176.094 0.150 0.000 1.060 240 V CA 2.920 65.319 62.300 0.165 0.000 1.042 240 V CB -1.611 30.326 31.823 0.190 0.000 0.650 240 V HN 0.747 nan 8.190 nan 0.000 0.450 241 A N -0.710 122.093 122.820 -0.028 0.000 2.216 241 A HA -0.187 4.130 4.320 -0.004 0.000 0.214 241 A C 2.303 179.675 177.584 -0.353 0.000 1.160 241 A CA 1.301 53.176 52.037 -0.270 0.000 0.725 241 A CB -0.701 18.153 19.000 -0.243 0.000 0.784 241 A HN 0.503 nan 8.150 nan 0.000 0.472 242 R N -0.374 120.029 120.500 -0.163 0.000 2.241 242 R HA -0.160 4.178 4.340 -0.004 0.000 0.224 242 R C 1.696 177.889 176.300 -0.178 0.000 1.101 242 R CA 1.556 57.568 56.100 -0.147 0.000 0.995 242 R CB -0.486 29.788 30.300 -0.044 0.000 0.870 242 R HN 0.728 nan 8.270 nan 0.000 0.463 243 F N -0.299 119.611 119.950 -0.067 0.000 2.307 243 F HA -0.119 4.406 4.527 -0.004 0.000 0.301 243 F C 1.250 176.979 175.800 -0.118 0.000 1.076 243 F CA 0.824 58.778 58.000 -0.076 0.000 1.383 243 F CB -0.605 38.371 39.000 -0.041 0.000 1.055 243 F HN -0.069 nan 8.300 nan 0.000 0.526 244 L N 0.305 121.082 121.223 -0.743 0.000 2.353 244 L HA -0.095 4.243 4.340 -0.004 0.000 0.220 244 L C 2.570 179.148 176.870 -0.488 0.000 1.133 244 L CA 0.892 55.412 54.840 -0.534 0.000 0.798 244 L CB -0.736 41.039 42.059 -0.474 0.000 0.922 244 L HN 0.139 nan 8.230 nan 0.000 0.445 245 R N 0.095 120.181 120.500 -0.689 0.000 2.152 245 R HA -0.101 4.237 4.340 -0.004 0.000 0.232 245 R C 2.098 178.137 176.300 -0.436 0.000 1.117 245 R CA 1.172 56.612 56.100 -1.099 0.000 0.981 245 R CB -0.448 29.438 30.300 -0.690 0.000 0.870 245 R HN 0.419 nan 8.270 nan 0.000 0.451 246 G N -0.087 108.607 108.800 -0.177 0.000 2.985 246 G HA2 -0.040 3.918 3.960 -0.004 0.000 0.209 246 G HA3 -0.040 3.918 3.960 -0.004 0.000 0.209 246 G C 0.217 175.139 174.900 0.037 0.000 1.165 246 G CA -0.411 44.678 45.100 -0.020 0.000 0.776 246 G HN 0.195 nan 8.290 nan 0.000 0.541 247 C N 1.433 120.751 119.300 0.031 0.000 2.642 247 C HA 0.123 4.581 4.460 -0.004 0.000 0.420 247 C C 1.659 176.703 174.990 0.090 0.000 1.349 247 C CA -0.329 58.737 59.018 0.080 0.000 1.821 247 C CB 0.719 28.506 27.740 0.078 0.000 2.637 247 C HN 0.483 nan 8.230 nan 0.000 0.605 248 E N 1.143 121.389 120.200 0.077 0.000 2.371 248 E HA 0.048 4.395 4.350 -0.004 0.000 0.194 248 E C 1.269 177.907 176.600 0.064 0.000 1.012 248 E CA 0.394 56.834 56.400 0.066 0.000 0.860 248 E CB 0.196 29.927 29.700 0.051 0.000 0.811 248 E HN 0.920 nan 8.360 nan 0.000 0.502 249 G N 0.593 109.433 108.800 0.068 0.000 2.828 249 G HA2 0.211 4.169 3.960 -0.004 0.000 0.244 249 G HA3 0.211 4.169 3.960 -0.004 0.000 0.244 249 G C -0.038 174.901 174.900 0.064 0.000 1.365 249 G CA -0.623 44.511 45.100 0.057 0.000 1.041 249 G HN -0.044 nan 8.290 nan 0.000 0.560 250 N N -0.189 118.537 118.700 0.044 0.000 2.514 250 N HA 0.335 5.073 4.740 -0.004 0.000 0.277 250 N C -0.609 174.916 175.510 0.025 0.000 1.126 250 N CA -0.011 53.059 53.050 0.034 0.000 0.978 250 N CB 2.030 40.526 38.487 0.015 0.000 1.106 250 N HN 0.104 nan 8.380 nan 0.000 0.461 251 V N 1.212 121.146 119.914 0.034 0.000 2.555 251 V HA 0.467 4.584 4.120 -0.004 0.000 0.302 251 V C 0.007 176.057 176.094 -0.074 0.000 1.038 251 V CA -0.561 61.730 62.300 -0.016 0.000 0.887 251 V CB 1.778 33.684 31.823 0.138 0.000 0.991 251 V HN 0.610 nan 8.190 nan 0.000 0.434 252 S N 3.453 119.035 115.700 -0.197 0.000 2.541 252 S HA 0.787 5.255 4.470 -0.004 0.000 0.280 252 S C -1.194 173.227 174.600 -0.298 0.000 1.112 252 S CA -0.416 57.713 58.200 -0.117 0.000 0.925 252 S CB 1.534 64.701 63.200 -0.054 0.000 1.067 252 S HN 0.445 nan 8.310 nan 0.000 0.479 253 F N 1.887 121.832 119.950 -0.010 0.000 2.467 253 F HA 0.528 5.053 4.527 -0.003 0.000 0.336 253 F C -0.241 175.571 175.800 0.020 0.000 1.123 253 F CA -0.740 57.255 58.000 -0.007 0.000 0.964 253 F CB 1.187 40.172 39.000 -0.024 0.000 1.136 253 F HN 0.204 nan 8.300 nan 0.000 0.447 254 L N 5.938 127.273 121.223 0.186 0.000 2.324 254 L HA 0.517 4.855 4.340 -0.004 0.000 0.274 254 L C -0.813 176.178 176.870 0.201 0.000 1.012 254 L CA -0.315 54.657 54.840 0.220 0.000 0.859 254 L CB 0.871 43.006 42.059 0.127 0.000 1.224 254 L HN 0.547 nan 8.230 nan 0.000 0.429 255 L N 1.544 122.879 121.223 0.186 0.000 2.304 255 L HA 0.577 4.915 4.340 -0.004 0.000 0.268 255 L C -0.207 176.727 176.870 0.107 0.000 1.010 255 L CA -1.053 53.852 54.840 0.109 0.000 0.813 255 L CB 1.618 43.700 42.059 0.040 0.000 1.315 255 L HN 0.455 nan 8.230 nan 0.000 0.445 256 D N -0.360 120.076 120.400 0.060 0.000 2.478 256 D HA 0.300 4.938 4.640 -0.004 0.000 0.263 256 D C 0.579 176.884 176.300 0.008 0.000 1.153 256 D CA -0.396 53.632 54.000 0.046 0.000 1.038 256 D CB 0.957 41.779 40.800 0.037 0.000 1.120 256 D HN 0.438 nan 8.370 nan 0.000 0.564 257 K N -0.300 120.101 120.400 0.002 0.000 2.296 257 K HA -0.024 4.294 4.320 -0.004 0.000 0.200 257 K C 1.821 178.416 176.600 -0.008 0.000 1.048 257 K CA 1.324 57.603 56.287 -0.013 0.000 0.966 257 K CB -0.863 31.630 32.500 -0.013 0.000 0.754 257 K HN 0.522 nan 8.250 nan 0.000 0.466 258 E N 0.312 120.512 120.200 0.001 0.000 2.047 258 E HA 0.022 4.369 4.350 -0.004 0.000 0.191 258 E C 1.799 178.399 176.600 0.001 0.000 0.987 258 E CA 1.062 57.464 56.400 0.004 0.000 0.799 258 E CB -0.173 29.533 29.700 0.010 0.000 0.752 258 E HN 0.559 nan 8.360 nan 0.000 0.449 259 I N -0.282 120.285 120.570 -0.004 0.000 2.676 259 I HA -0.122 4.046 4.170 -0.004 0.000 0.259 259 I C 1.329 177.427 176.117 -0.032 0.000 1.194 259 I CA 0.789 62.079 61.300 -0.017 0.000 1.473 259 I CB 0.122 38.110 38.000 -0.021 0.000 1.096 259 I HN 0.084 nan 8.210 nan 0.000 0.443 260 A N -0.740 122.061 122.820 -0.031 0.000 2.387 260 A HA 0.071 4.389 4.320 -0.004 0.000 0.234 260 A C 1.662 179.222 177.584 -0.040 0.000 1.253 260 A CA -0.143 51.865 52.037 -0.048 0.000 0.894 260 A CB -0.233 18.734 19.000 -0.055 0.000 0.963 260 A HN 0.354 nan 8.150 nan 0.000 0.508 261 E N 0.520 120.706 120.200 -0.024 0.000 2.273 261 E HA -0.192 4.156 4.350 -0.004 0.000 0.198 261 E C 1.136 177.725 176.600 -0.017 0.000 1.002 261 E CA 1.578 57.968 56.400 -0.016 0.000 0.828 261 E CB -0.202 29.495 29.700 -0.004 0.000 0.747 261 E HN 0.798 nan 8.360 nan 0.000 0.491 262 N N -0.815 117.873 118.700 -0.021 0.000 2.236 262 N HA 0.051 4.789 4.740 -0.004 0.000 0.196 262 N C -0.921 174.570 175.510 -0.033 0.000 1.114 262 N CA -0.443 52.596 53.050 -0.019 0.000 0.859 262 N CB 0.476 38.959 38.487 -0.007 0.000 0.982 262 N HN -0.012 nan 8.380 nan 0.000 0.493 263 L N 1.970 123.164 121.223 -0.047 0.000 2.515 263 L HA 0.183 4.521 4.340 -0.004 0.000 0.281 263 L C 0.609 177.450 176.870 -0.047 0.000 1.131 263 L CA -0.075 54.729 54.840 -0.060 0.000 0.905 263 L CB -0.463 41.549 42.059 -0.078 0.000 1.246 263 L HN 0.041 nan 8.230 nan 0.000 0.463 264 A N 0.000 122.795 122.820 -0.041 0.000 2.254 264 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 264 A CA 0.000 52.017 52.037 -0.033 0.000 0.836 264 A CB 0.000 18.985 19.000 -0.025 0.000 0.831 264 A HN 0.000 nan 8.150 nan 0.000 0.486