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 2q89_1_A DATA FIRST_RESID 0 DATA SEQUENCE RDENKLEELK EQGFARIAIA NEPPFTAVGA DGKVSGAAPD VAREIFKRLG DATA SEQUENCE VADVVASISE YGAMIPGLQA GRHDAITAGL FMKPERcAAV AYSQPILcDA DATA SEQUENCE EAFALKKGNP LGLKSYKDIA DNPDAKIGAP GGGTEEKLAL EAGVPRDRVI DATA SEQUENCE VVPDGQSGLK MLQDGRIDVY SLPVLSINDL VSKANDPNVE VLAPVEGAPV DATA SEQUENCE YcDGAAFRKG DEALRDAFDV ELAKLKESGE FAKIIEPYGF SAKAAMSTTR DATA SEQUENCE EKLcAAK 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 0 R HA 0.000 nan 4.340 nan 0.000 0.208 0 R C 0.000 176.297 176.300 -0.005 0.000 0.893 0 R CA 0.000 56.093 56.100 -0.011 0.000 0.921 0 R CB 0.000 30.291 30.300 -0.015 0.000 0.687 1 D N 0.516 120.913 120.400 -0.005 0.000 2.931 1 D HA 0.072 4.711 4.640 -0.002 0.000 0.241 1 D C 0.972 177.267 176.300 -0.007 0.000 1.494 1 D CA 0.162 54.159 54.000 -0.004 0.000 1.260 1 D CB 0.753 41.550 40.800 -0.006 0.000 0.953 1 D HN -0.100 nan 8.370 nan 0.000 0.240 2 E N 0.831 121.026 120.200 -0.009 0.000 2.208 2 E HA -0.105 4.244 4.350 -0.002 0.000 0.193 2 E C 1.014 177.607 176.600 -0.011 0.000 0.988 2 E CA 0.612 57.004 56.400 -0.013 0.000 0.828 2 E CB -0.472 29.221 29.700 -0.011 0.000 0.763 2 E HN 0.527 nan 8.360 nan 0.000 0.478 3 N N 0.270 118.965 118.700 -0.009 0.000 2.455 3 N HA 0.054 4.793 4.740 -0.002 0.000 0.258 3 N C 1.141 176.648 175.510 -0.005 0.000 1.158 3 N CA -0.103 52.943 53.050 -0.007 0.000 0.893 3 N CB 0.535 39.018 38.487 -0.008 0.000 1.173 3 N HN -0.183 nan 8.380 nan 0.000 0.503 4 K N 0.894 121.293 120.400 -0.001 0.000 2.057 4 K HA 0.058 4.377 4.320 -0.002 0.000 0.206 4 K C 1.570 178.182 176.600 0.019 0.000 1.050 4 K CA 0.864 57.156 56.287 0.008 0.000 0.935 4 K CB -0.283 32.230 32.500 0.022 0.000 0.715 4 K HN 0.348 nan 8.250 nan 0.000 0.439 5 L N 0.683 121.924 121.223 0.030 0.000 2.012 5 L HA -0.263 4.076 4.340 -0.002 0.000 0.210 5 L C 1.794 178.683 176.870 0.031 0.000 1.073 5 L CA 1.845 56.718 54.840 0.055 0.000 0.748 5 L CB -0.291 41.798 42.059 0.050 0.000 0.891 5 L HN 0.275 nan 8.230 nan 0.000 0.431 6 E N 0.141 120.349 120.200 0.012 0.000 2.070 6 E HA -0.275 4.074 4.350 -0.002 0.000 0.197 6 E C 1.988 178.580 176.600 -0.013 0.000 1.004 6 E CA 1.781 58.182 56.400 0.002 0.000 0.805 6 E CB -0.134 29.565 29.700 -0.002 0.000 0.744 6 E HN 0.540 nan 8.360 nan 0.000 0.451 7 E N 0.197 120.383 120.200 -0.024 0.000 2.106 7 E HA -0.126 4.223 4.350 -0.002 0.000 0.192 7 E C 2.069 178.616 176.600 -0.088 0.000 0.984 7 E CA 0.716 57.086 56.400 -0.050 0.000 0.806 7 E CB -0.097 29.573 29.700 -0.051 0.000 0.750 7 E HN 0.226 nan 8.360 nan 0.000 0.458 8 L N 0.792 121.969 121.223 -0.077 0.000 2.141 8 L HA -0.169 4.170 4.340 -0.002 0.000 0.209 8 L C 2.244 179.057 176.870 -0.096 0.000 1.094 8 L CA 1.130 55.895 54.840 -0.126 0.000 0.763 8 L CB -0.272 41.749 42.059 -0.064 0.000 0.908 8 L HN 0.059 nan 8.230 nan 0.000 0.437 9 K N -0.114 120.268 120.400 -0.029 0.000 2.025 9 K HA -0.132 4.187 4.320 -0.002 0.000 0.207 9 K C 1.888 178.475 176.600 -0.022 0.000 1.049 9 K CA 1.091 57.375 56.287 -0.004 0.000 0.933 9 K CB -0.004 32.507 32.500 0.018 0.000 0.714 9 K HN 0.183 nan 8.250 nan 0.000 0.438 10 E N 0.654 120.834 120.200 -0.035 0.000 2.427 10 E HA -0.151 4.198 4.350 -0.002 0.000 0.196 10 E C 1.725 178.291 176.600 -0.056 0.000 1.028 10 E CA 0.730 57.111 56.400 -0.032 0.000 0.864 10 E CB 0.130 29.815 29.700 -0.025 0.000 0.813 10 E HN 0.404 nan 8.360 nan 0.000 0.514 11 Q N -0.211 119.516 119.800 -0.121 0.000 2.250 11 Q HA -0.001 4.338 4.340 -0.002 0.000 0.200 11 Q C 1.008 176.911 176.000 -0.162 0.000 0.941 11 Q CA 1.192 56.864 55.803 -0.218 0.000 0.872 11 Q CB 0.314 28.785 28.738 -0.445 0.000 0.965 11 Q HN 0.322 nan 8.270 nan 0.000 0.480 12 G N -0.062 108.678 108.800 -0.101 0.000 2.213 12 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.236 12 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.236 12 G C -0.053 174.931 174.900 0.140 0.000 0.991 12 G CA 0.277 45.410 45.100 0.056 0.000 0.629 12 G HN 0.456 nan 8.290 nan 0.000 0.517 13 F N -1.325 118.594 119.950 -0.052 0.000 2.668 13 F HA 0.882 5.408 4.527 -0.002 0.000 0.309 13 F C -0.390 175.304 175.800 -0.176 0.000 1.117 13 F CA -1.366 56.573 58.000 -0.102 0.000 0.951 13 F CB 1.033 39.988 39.000 -0.076 0.000 1.323 13 F HN 0.775 nan 8.300 nan 0.000 0.451 14 A N 1.872 124.612 122.820 -0.133 0.000 2.350 14 A HA 0.797 5.116 4.320 -0.002 0.000 0.324 14 A C -0.797 176.755 177.584 -0.053 0.000 1.118 14 A CA -1.127 50.717 52.037 -0.322 0.000 0.783 14 A CB 1.093 19.460 19.000 -1.055 0.000 1.236 14 A HN 0.831 nan 8.150 nan 0.000 0.457 15 R N 1.440 121.952 120.500 0.021 0.000 2.234 15 R HA 0.465 4.804 4.340 -0.002 0.000 0.324 15 R C -0.438 175.864 176.300 0.004 0.000 1.054 15 R CA 0.007 56.161 56.100 0.091 0.000 0.912 15 R CB 0.504 30.921 30.300 0.196 0.000 1.030 15 R HN 0.745 nan 8.270 nan 0.000 0.455 16 I N -1.099 119.434 120.570 -0.061 0.000 2.603 16 I HA 0.725 4.893 4.170 -0.002 0.000 0.300 16 I C -0.521 175.444 176.117 -0.253 0.000 1.017 16 I CA -1.115 60.123 61.300 -0.103 0.000 1.098 16 I CB 2.267 40.254 38.000 -0.022 0.000 1.279 16 I HN 0.478 nan 8.210 nan 0.000 0.437 17 A N 7.108 129.759 122.820 -0.280 0.000 2.276 17 A HA 0.860 5.178 4.320 -0.002 0.000 0.316 17 A C -0.389 177.059 177.584 -0.226 0.000 1.229 17 A CA -0.603 51.217 52.037 -0.361 0.000 0.851 17 A CB 0.609 19.414 19.000 -0.326 0.000 1.165 17 A HN 0.888 nan 8.150 nan 0.000 0.513 18 I N -1.756 118.678 120.570 -0.228 0.000 3.174 18 I HA 0.845 5.014 4.170 -0.002 0.000 0.313 18 I C 0.275 176.236 176.117 -0.259 0.000 1.155 18 I CA -0.950 60.235 61.300 -0.192 0.000 0.977 18 I CB 2.399 40.328 38.000 -0.119 0.000 1.248 18 I HN 0.463 nan 8.210 nan 0.000 0.453 19 A N 2.015 124.658 122.820 -0.296 0.000 2.419 19 A HA 0.315 4.634 4.320 -0.002 0.000 0.233 19 A C 0.642 178.126 177.584 -0.167 0.000 1.217 19 A CA 0.385 52.199 52.037 -0.371 0.000 0.944 19 A CB -0.358 18.119 19.000 -0.872 0.000 1.025 19 A HN 0.966 nan 8.150 nan 0.000 0.524 20 N N 0.458 119.110 118.700 -0.081 0.000 2.663 20 N HA -0.175 4.564 4.740 -0.002 0.000 0.263 20 N C -0.517 175.026 175.510 0.055 0.000 1.109 20 N CA 1.197 54.244 53.050 -0.004 0.000 0.701 20 N CB -1.354 37.127 38.487 -0.010 0.000 0.879 20 N HN 0.717 nan 8.380 nan 0.000 0.550 21 E N 1.480 121.747 120.200 0.112 0.000 2.580 21 E HA 0.351 4.700 4.350 -0.002 0.000 0.248 21 E C -2.747 174.006 176.600 0.255 0.000 1.018 21 E CA -2.025 54.488 56.400 0.189 0.000 0.775 21 E CB 1.125 30.964 29.700 0.231 0.000 1.378 21 E HN 0.175 nan 8.360 nan 0.000 0.401 22 P HA 0.087 nan 4.420 nan 0.000 0.268 22 P C -2.320 175.121 177.300 0.235 0.000 1.205 22 P CA -1.215 62.002 63.100 0.194 0.000 0.771 22 P CB 0.539 32.330 31.700 0.151 0.000 0.858 23 P HA 0.150 nan 4.420 nan 0.000 0.263 23 P C 0.547 177.848 177.300 0.001 0.000 1.448 23 P CA 0.048 63.214 63.100 0.110 0.000 0.983 23 P CB -0.093 31.694 31.700 0.145 0.000 1.481 24 F N 0.995 121.035 119.950 0.149 0.000 2.098 24 F HA -0.015 4.511 4.527 -0.002 0.000 0.294 24 F C 1.563 177.326 175.800 -0.063 0.000 1.107 24 F CA 1.631 59.679 58.000 0.081 0.000 1.234 24 F CB -0.778 38.291 39.000 0.116 0.000 1.002 24 F HN -0.048 nan 8.300 nan 0.000 0.472 25 T N -1.865 112.794 114.554 0.175 0.000 2.903 25 T HA 0.850 5.199 4.350 -0.002 0.000 0.299 25 T C -0.906 173.830 174.700 0.061 0.000 1.093 25 T CA -0.698 61.438 62.100 0.059 0.000 1.002 25 T CB 2.013 70.904 68.868 0.039 0.000 1.127 25 T HN 0.247 nan 8.240 nan 0.000 0.488 26 A N 1.118 123.961 122.820 0.038 0.000 2.574 26 A HA 0.756 5.075 4.320 -0.002 0.000 0.297 26 A C -1.434 176.173 177.584 0.037 0.000 1.062 26 A CA -0.845 51.224 52.037 0.055 0.000 0.686 26 A CB 1.816 20.869 19.000 0.088 0.000 1.285 26 A HN 1.094 nan 8.150 nan 0.000 0.403 27 V N 1.560 121.494 119.914 0.032 0.000 2.482 27 V HA 0.649 4.768 4.120 -0.002 0.000 0.295 27 V C 0.846 176.956 176.094 0.025 0.000 1.026 27 V CA -0.107 62.205 62.300 0.020 0.000 0.856 27 V CB 1.413 33.238 31.823 0.002 0.000 1.001 27 V HN 1.370 nan 8.190 nan 0.000 0.424 28 G N 2.552 111.368 108.800 0.028 0.000 2.572 28 G HA2 0.472 4.431 3.960 -0.002 0.000 0.261 28 G HA3 0.472 4.431 3.960 -0.002 0.000 0.261 28 G C 1.087 175.996 174.900 0.015 0.000 1.197 28 G CA 0.136 45.251 45.100 0.025 0.000 0.870 28 G HN 1.037 nan 8.290 nan 0.000 0.548 29 A N 0.063 122.891 122.820 0.013 0.000 2.024 29 A HA -0.115 4.204 4.320 -0.002 0.000 0.220 29 A C 1.940 179.527 177.584 0.004 0.000 1.164 29 A CA 2.261 54.303 52.037 0.007 0.000 0.643 29 A CB -0.499 18.505 19.000 0.008 0.000 0.806 29 A HN 0.732 nan 8.150 nan 0.000 0.451 30 D N -1.670 118.734 120.400 0.007 0.000 2.149 30 D HA 0.064 4.703 4.640 -0.002 0.000 0.198 30 D C 1.437 177.737 176.300 -0.000 0.000 0.990 30 D CA 2.531 56.534 54.000 0.004 0.000 0.839 30 D CB -0.189 40.616 40.800 0.008 0.000 0.948 30 D HN 0.657 nan 8.370 nan 0.000 0.460 31 G N -0.302 108.498 108.800 0.000 0.000 2.231 31 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.206 31 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.206 31 G C 0.129 175.027 174.900 -0.004 0.000 0.996 31 G CA 0.152 45.248 45.100 -0.007 0.000 0.645 31 G HN 0.704 nan 8.290 nan 0.000 0.498 32 K N 0.931 121.335 120.400 0.006 0.000 2.448 32 K HA 0.510 4.829 4.320 -0.002 0.000 0.278 32 K C -0.037 176.575 176.600 0.020 0.000 1.009 32 K CA -0.285 56.011 56.287 0.014 0.000 0.995 32 K CB 1.470 33.984 32.500 0.024 0.000 0.917 32 K HN 0.172 nan 8.250 nan 0.000 0.481 33 V N 4.230 124.156 119.914 0.019 0.000 2.364 33 V HA 0.186 4.305 4.120 -0.002 0.000 0.272 33 V C 0.205 176.325 176.094 0.044 0.000 1.036 33 V CA -0.267 62.046 62.300 0.022 0.000 0.880 33 V CB 0.282 32.109 31.823 0.006 0.000 0.991 33 V HN 1.060 nan 8.190 nan 0.000 0.460 34 S N 3.460 119.194 115.700 0.057 0.000 2.894 34 S HA 1.018 5.487 4.470 -0.002 0.000 0.298 34 S C 0.196 174.814 174.600 0.030 0.000 1.054 34 S CA -0.313 57.940 58.200 0.088 0.000 0.903 34 S CB 1.580 64.872 63.200 0.154 0.000 1.356 34 S HN 2.034 nan 8.310 nan 0.000 0.626 35 G N -0.821 107.969 108.800 -0.016 0.000 2.663 35 G HA2 0.396 4.355 3.960 -0.002 0.000 0.686 35 G HA3 0.396 4.355 3.960 -0.002 0.000 0.686 35 G C 0.571 175.063 174.900 -0.680 0.000 1.246 35 G CA -0.159 44.690 45.100 -0.420 0.000 0.795 35 G HN 1.567 nan 8.290 nan 0.000 0.627 36 A N 0.413 122.592 122.820 -1.068 0.000 1.908 36 A HA 0.284 4.603 4.320 -0.002 0.000 0.218 36 A C 2.931 180.339 177.584 -0.292 0.000 1.181 36 A CA 3.546 55.171 52.037 -0.687 0.000 0.627 36 A CB -0.884 17.713 19.000 -0.672 0.000 0.818 36 A HN 2.499 nan 8.150 nan 0.000 0.445 37 A N 0.024 122.721 122.820 -0.205 0.000 1.855 37 A HA 0.035 4.353 4.320 -0.002 0.000 0.215 37 A C 0.251 177.852 177.584 0.029 0.000 1.191 37 A CA 1.683 53.693 52.037 -0.046 0.000 0.613 37 A CB -1.584 17.426 19.000 0.017 0.000 0.829 37 A HN 0.451 nan 8.150 nan 0.000 0.442 38 P HA -0.078 nan 4.420 nan 0.000 0.218 38 P C 0.339 177.696 177.300 0.095 0.000 1.149 38 P CA 1.335 64.475 63.100 0.066 0.000 0.817 38 P CB -0.050 31.671 31.700 0.035 0.000 0.785 39 D N -0.946 119.493 120.400 0.064 0.000 2.097 39 D HA -0.109 4.530 4.640 -0.002 0.000 0.195 39 D C 2.026 178.391 176.300 0.108 0.000 0.989 39 D CA 0.963 55.023 54.000 0.100 0.000 0.827 39 D CB -0.932 39.949 40.800 0.136 0.000 0.966 39 D HN -0.071 nan 8.370 nan 0.000 0.456 40 V N 1.236 121.207 119.914 0.096 0.000 2.295 40 V HA -0.249 3.870 4.120 -0.002 0.000 0.246 40 V C 2.485 178.663 176.094 0.139 0.000 1.049 40 V CA 1.896 64.264 62.300 0.114 0.000 1.024 40 V CB -0.894 31.018 31.823 0.147 0.000 0.648 40 V HN 0.202 nan 8.190 nan 0.000 0.447 41 A N -0.003 122.961 122.820 0.239 0.000 1.908 41 A HA -0.285 4.034 4.320 -0.002 0.000 0.218 41 A C 2.418 180.239 177.584 0.397 0.000 1.181 41 A CA 2.244 54.515 52.037 0.390 0.000 0.627 41 A CB -0.617 18.631 19.000 0.413 0.000 0.818 41 A HN 0.503 nan 8.150 nan 0.000 0.445 42 R N -0.431 120.247 120.500 0.298 0.000 2.080 42 R HA -0.220 4.118 4.340 -0.002 0.000 0.236 42 R C 2.185 178.610 176.300 0.207 0.000 1.137 42 R CA 2.025 58.284 56.100 0.266 0.000 0.943 42 R CB -0.302 30.100 30.300 0.170 0.000 0.846 42 R HN 0.513 nan 8.270 nan 0.000 0.431 43 E N 0.722 121.000 120.200 0.130 0.000 2.058 43 E HA -0.175 4.174 4.350 -0.002 0.000 0.194 43 E C 1.887 178.505 176.600 0.030 0.000 0.997 43 E CA 1.817 58.261 56.400 0.074 0.000 0.801 43 E CB -0.261 29.469 29.700 0.050 0.000 0.746 43 E HN 0.482 nan 8.360 nan 0.000 0.450 44 I N -0.368 120.168 120.570 -0.056 0.000 2.179 44 I HA -0.234 3.934 4.170 -0.002 0.000 0.242 44 I C 1.909 177.969 176.117 -0.095 0.000 1.088 44 I CA 0.892 62.056 61.300 -0.226 0.000 1.357 44 I CB -0.311 37.275 38.000 -0.690 0.000 1.051 44 I HN 0.100 nan 8.210 nan 0.000 0.409 45 F N 1.286 121.299 119.950 0.105 0.000 2.095 45 F HA -0.268 4.258 4.527 -0.001 0.000 0.298 45 F C 2.575 178.424 175.800 0.082 0.000 1.104 45 F CA 1.688 59.770 58.000 0.136 0.000 1.232 45 F CB -0.737 38.369 39.000 0.177 0.000 0.987 45 F HN -0.037 nan 8.300 nan 0.000 0.475 46 K N 0.451 121.005 120.400 0.256 0.000 2.034 46 K HA -0.266 4.053 4.320 -0.002 0.000 0.214 46 K C 2.247 178.907 176.600 0.099 0.000 1.051 46 K CA 2.032 58.409 56.287 0.150 0.000 0.931 46 K CB -0.201 32.368 32.500 0.114 0.000 0.715 46 K HN 0.144 nan 8.250 nan 0.000 0.446 47 R N 0.191 120.728 120.500 0.062 0.000 2.152 47 R HA -0.037 4.301 4.340 -0.002 0.000 0.232 47 R C 2.060 178.379 176.300 0.032 0.000 1.117 47 R CA 1.108 57.223 56.100 0.025 0.000 0.981 47 R CB -0.111 30.177 30.300 -0.020 0.000 0.870 47 R HN 0.262 nan 8.270 nan 0.000 0.451 48 L N -0.631 120.629 121.223 0.062 0.000 2.599 48 L HA 0.172 4.511 4.340 -0.002 0.000 0.230 48 L C 1.023 177.952 176.870 0.098 0.000 1.141 48 L CA 0.408 55.295 54.840 0.078 0.000 0.877 48 L CB 0.210 42.338 42.059 0.114 0.000 1.009 48 L HN 0.473 nan 8.230 nan 0.000 0.447 49 G N 0.005 108.863 108.800 0.098 0.000 2.141 49 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.242 49 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.242 49 G C 0.095 175.053 174.900 0.097 0.000 0.982 49 G CA -0.092 45.057 45.100 0.082 0.000 0.662 49 G HN 0.098 nan 8.290 nan 0.000 0.527 50 V N 1.197 121.201 119.914 0.149 0.000 2.334 50 V HA 0.609 4.728 4.120 -0.002 0.000 0.267 50 V C 1.544 177.718 176.094 0.132 0.000 1.040 50 V CA 0.394 62.774 62.300 0.134 0.000 0.866 50 V CB 0.772 32.703 31.823 0.181 0.000 1.019 50 V HN 0.745 nan 8.190 nan 0.000 0.468 51 A N 3.507 126.387 122.820 0.100 0.000 1.972 51 A HA -0.036 4.283 4.320 -0.002 0.000 0.219 51 A C 0.936 178.582 177.584 0.103 0.000 1.169 51 A CA 1.478 53.573 52.037 0.097 0.000 0.635 51 A CB -0.068 18.983 19.000 0.084 0.000 0.810 51 A HN 0.746 nan 8.150 nan 0.000 0.446 52 D N -2.607 117.860 120.400 0.112 0.000 2.643 52 D HA 0.450 5.089 4.640 -0.002 0.000 0.283 52 D C -1.412 174.937 176.300 0.081 0.000 1.242 52 D CA 0.178 54.236 54.000 0.096 0.000 0.863 52 D CB 2.102 42.941 40.800 0.066 0.000 1.382 52 D HN 0.317 nan 8.370 nan 0.000 0.444 53 V N -0.869 119.078 119.914 0.054 0.000 2.555 53 V HA 0.766 4.884 4.120 -0.002 0.000 0.302 53 V C -0.447 175.642 176.094 -0.008 0.000 1.038 53 V CA -0.716 61.595 62.300 0.018 0.000 0.887 53 V CB 1.523 33.372 31.823 0.043 0.000 0.991 53 V HN 0.257 nan 8.190 nan 0.000 0.434 54 V N 4.092 124.000 119.914 -0.010 0.000 2.357 54 V HA 0.799 4.918 4.120 -0.002 0.000 0.284 54 V C 0.662 176.722 176.094 -0.057 0.000 1.018 54 V CA 0.076 62.325 62.300 -0.086 0.000 0.841 54 V CB 1.246 32.937 31.823 -0.220 0.000 0.991 54 V HN 1.314 nan 8.190 nan 0.000 0.437 55 A N 4.079 126.853 122.820 -0.076 0.000 2.312 55 A HA 0.831 5.150 4.320 -0.002 0.000 0.326 55 A C 0.071 177.579 177.584 -0.127 0.000 1.172 55 A CA -0.379 51.598 52.037 -0.100 0.000 0.821 55 A CB 1.091 20.046 19.000 -0.075 0.000 1.166 55 A HN 0.685 nan 8.150 nan 0.000 0.493 56 S N 1.013 116.585 115.700 -0.213 0.000 2.482 56 S HA 0.555 5.024 4.470 -0.002 0.000 0.303 56 S C -0.397 174.082 174.600 -0.202 0.000 1.091 56 S CA -0.287 57.788 58.200 -0.207 0.000 1.057 56 S CB 0.883 63.904 63.200 -0.297 0.000 1.031 56 S HN 0.544 nan 8.310 nan 0.000 0.485 57 I N 3.385 123.876 120.570 -0.132 0.000 2.365 57 I HA 0.444 4.613 4.170 -0.002 0.000 0.291 57 I C 0.450 176.496 176.117 -0.119 0.000 1.004 57 I CA 0.048 61.270 61.300 -0.130 0.000 1.311 57 I CB 1.106 39.051 38.000 -0.092 0.000 1.401 57 I HN 0.706 nan 8.210 nan 0.000 0.491 58 S N 3.795 119.401 115.700 -0.157 0.000 2.656 58 S HA 0.510 4.979 4.470 -0.002 0.000 0.273 58 S C -0.934 173.547 174.600 -0.198 0.000 1.168 58 S CA -1.142 56.982 58.200 -0.127 0.000 0.817 58 S CB 1.534 64.686 63.200 -0.080 0.000 1.146 58 S HN 0.549 nan 8.310 nan 0.000 0.475 59 E N -0.287 119.831 120.200 -0.138 0.000 2.349 59 E HA 0.288 4.637 4.350 -0.002 0.000 0.262 59 E C -0.116 176.392 176.600 -0.154 0.000 1.088 59 E CA -0.429 55.884 56.400 -0.145 0.000 0.899 59 E CB 0.315 30.000 29.700 -0.025 0.000 1.044 59 E HN 0.626 nan 8.360 nan 0.000 0.420 60 Y N 0.613 120.882 120.300 -0.052 0.000 2.256 60 Y HA -0.140 4.409 4.550 -0.002 0.000 0.288 60 Y C 2.257 178.123 175.900 -0.056 0.000 1.155 60 Y CA 1.436 59.491 58.100 -0.075 0.000 1.203 60 Y CB -0.261 38.136 38.460 -0.106 0.000 0.980 60 Y HN 0.700 nan 8.280 nan 0.000 0.530 61 G N -1.093 107.766 108.800 0.098 0.000 2.534 61 G HA2 -0.019 3.940 3.960 -0.002 0.000 0.217 61 G HA3 -0.019 3.940 3.960 -0.002 0.000 0.217 61 G C 1.624 176.538 174.900 0.022 0.000 1.128 61 G CA 0.637 45.767 45.100 0.051 0.000 0.784 61 G HN 0.434 nan 8.290 nan 0.000 0.542 62 A N -0.081 122.744 122.820 0.008 0.000 2.238 62 A HA 0.446 4.765 4.320 -0.002 0.000 0.210 62 A C 2.189 179.777 177.584 0.006 0.000 1.179 62 A CA 0.283 52.321 52.037 0.002 0.000 0.827 62 A CB -0.119 18.880 19.000 -0.002 0.000 0.856 62 A HN 0.345 nan 8.150 nan 0.000 0.488 63 M N -0.624 118.974 119.600 -0.002 0.000 2.098 63 M HA -0.017 4.462 4.480 -0.002 0.000 0.262 63 M C 1.936 178.235 176.300 -0.002 0.000 1.072 63 M CA 1.648 56.947 55.300 -0.002 0.000 1.133 63 M CB -0.436 32.143 32.600 -0.035 0.000 1.344 63 M HN 0.386 nan 8.290 nan 0.000 0.414 64 I N -0.153 120.406 120.570 -0.017 0.000 2.179 64 I HA -0.210 3.959 4.170 -0.002 0.000 0.242 64 I C -0.673 175.427 176.117 -0.028 0.000 1.088 64 I CA 1.488 62.766 61.300 -0.035 0.000 1.357 64 I CB -1.679 36.300 38.000 -0.036 0.000 1.051 64 I HN 0.141 nan 8.210 nan 0.000 0.409 65 P HA -0.169 nan 4.420 nan 0.000 0.216 65 P C 1.599 178.878 177.300 -0.035 0.000 1.153 65 P CA 1.879 64.966 63.100 -0.022 0.000 0.858 65 P CB -0.271 31.420 31.700 -0.014 0.000 0.789 66 G N -0.428 108.355 108.800 -0.027 0.000 2.422 66 G HA2 -0.234 3.724 3.960 -0.002 0.000 0.218 66 G HA3 -0.234 3.724 3.960 -0.002 0.000 0.218 66 G C 1.456 176.295 174.900 -0.103 0.000 1.146 66 G CA 0.484 45.541 45.100 -0.072 0.000 0.769 66 G HN 0.220 nan 8.290 nan 0.000 0.547 67 L N 0.421 121.624 121.223 -0.033 0.000 2.027 67 L HA 0.005 4.344 4.340 -0.002 0.000 0.206 67 L C 2.873 179.714 176.870 -0.048 0.000 1.074 67 L CA 1.912 56.730 54.840 -0.036 0.000 0.745 67 L CB -0.655 41.378 42.059 -0.043 0.000 0.898 67 L HN 0.303 nan 8.230 nan 0.000 0.433 68 Q N -0.651 119.122 119.800 -0.045 0.000 2.226 68 Q HA -0.092 4.247 4.340 -0.002 0.000 0.204 68 Q C 1.963 177.938 176.000 -0.042 0.000 0.975 68 Q CA 1.235 57.015 55.803 -0.037 0.000 0.866 68 Q CB -0.306 28.413 28.738 -0.032 0.000 0.915 68 Q HN 0.671 nan 8.270 nan 0.000 0.440 69 A N 0.191 122.976 122.820 -0.058 0.000 2.208 69 A HA 0.277 4.596 4.320 -0.002 0.000 0.209 69 A C 1.483 179.021 177.584 -0.077 0.000 1.161 69 A CA 0.742 52.741 52.037 -0.064 0.000 0.782 69 A CB -0.201 18.756 19.000 -0.073 0.000 0.816 69 A HN 0.439 nan 8.150 nan 0.000 0.477 70 G N -0.640 108.110 108.800 -0.083 0.000 2.137 70 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.237 70 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.237 70 G C 0.871 175.697 174.900 -0.124 0.000 1.002 70 G CA 0.542 45.596 45.100 -0.077 0.000 0.702 70 G HN 0.536 nan 8.290 nan 0.000 0.515 71 R N -0.810 119.547 120.500 -0.238 0.000 2.161 71 R HA 0.139 4.478 4.340 -0.002 0.000 0.213 71 R C 0.737 176.751 176.300 -0.476 0.000 1.055 71 R CA 1.199 57.052 56.100 -0.411 0.000 0.996 71 R CB 0.130 30.059 30.300 -0.618 0.000 0.901 71 R HN 0.736 nan 8.270 nan 0.000 0.456 72 H N -1.591 117.466 119.070 -0.022 0.000 2.865 72 H HA 0.206 4.761 4.556 -0.002 0.000 0.372 72 H C -0.306 175.006 175.328 -0.026 0.000 1.173 72 H CA -1.029 55.003 56.048 -0.026 0.000 1.147 72 H CB 1.877 31.612 29.762 -0.045 0.000 1.805 72 H HN -0.159 nan 8.280 nan 0.000 0.553 73 D N 0.213 120.679 120.400 0.111 0.000 2.305 73 D HA 0.235 4.874 4.640 -0.002 0.000 0.206 73 D C 0.237 176.582 176.300 0.076 0.000 0.974 73 D CA 0.711 54.764 54.000 0.089 0.000 0.871 73 D CB 0.706 41.544 40.800 0.063 0.000 0.947 73 D HN 0.519 nan 8.370 nan 0.000 0.516 74 A N 0.120 122.915 122.820 -0.042 0.000 2.605 74 A HA 0.560 4.879 4.320 -0.002 0.000 0.294 74 A C -1.496 175.939 177.584 -0.247 0.000 1.062 74 A CA -0.669 51.173 52.037 -0.325 0.000 0.682 74 A CB 0.889 19.572 19.000 -0.528 0.000 1.278 74 A HN -0.006 nan 8.150 nan 0.000 0.410 75 I N 1.973 122.344 120.570 -0.333 0.000 2.312 75 I HA 0.445 4.614 4.170 -0.002 0.000 0.290 75 I C 0.208 176.203 176.117 -0.203 0.000 1.008 75 I CA -0.130 61.040 61.300 -0.217 0.000 1.226 75 I CB 1.829 39.724 38.000 -0.174 0.000 1.371 75 I HN 0.669 nan 8.210 nan 0.000 0.468 76 T N 2.409 116.890 114.554 -0.122 0.000 3.226 76 T HA 0.692 5.041 4.350 -0.002 0.000 0.378 76 T C 0.055 174.741 174.700 -0.023 0.000 1.380 76 T CA -0.477 61.592 62.100 -0.052 0.000 1.396 76 T CB 1.196 70.069 68.868 0.008 0.000 1.044 76 T HN 0.683 nan 8.240 nan 0.000 0.586 77 A N 0.876 123.691 122.820 -0.008 0.000 2.716 77 A HA 0.753 5.072 4.320 -0.002 0.000 0.252 77 A C 1.464 179.068 177.584 0.034 0.000 1.144 77 A CA 0.098 52.137 52.037 0.003 0.000 0.995 77 A CB -0.298 18.659 19.000 -0.072 0.000 1.252 77 A HN 1.977 nan 8.150 nan 0.000 0.593 78 G N -0.338 108.468 108.800 0.009 0.000 2.137 78 G HA2 -0.135 3.824 3.960 -0.002 0.000 0.237 78 G HA3 -0.135 3.824 3.960 -0.002 0.000 0.237 78 G C 0.048 174.582 174.900 -0.610 0.000 1.002 78 G CA 0.210 45.180 45.100 -0.216 0.000 0.702 78 G HN 1.158 nan 8.290 nan 0.000 0.515 79 L N 2.015 123.103 121.223 -0.225 0.000 2.536 79 L HA 0.585 4.924 4.340 -0.002 0.000 0.282 79 L C 0.416 177.242 176.870 -0.073 0.000 1.147 79 L CA -0.679 54.062 54.840 -0.164 0.000 0.936 79 L CB -0.670 41.419 42.059 0.049 0.000 1.279 79 L HN 0.108 nan 8.230 nan 0.000 0.461 80 F N 4.417 124.292 119.950 -0.124 0.000 2.563 80 F HA 0.083 4.609 4.527 -0.001 0.000 0.363 80 F C 0.962 176.662 175.800 -0.166 0.000 1.123 80 F CA -0.148 57.752 58.000 -0.168 0.000 1.307 80 F CB -0.047 38.729 39.000 -0.374 0.000 1.115 80 F HN 0.360 nan 8.300 nan 0.000 0.592 81 M N 4.171 123.746 119.600 -0.041 0.000 2.217 81 M HA 0.203 4.682 4.480 -0.002 0.000 0.352 81 M C -0.336 175.984 176.300 0.033 0.000 1.376 81 M CA 0.634 55.779 55.300 -0.258 0.000 1.107 81 M CB 0.390 32.735 32.600 -0.426 0.000 1.723 81 M HN 0.513 nan 8.290 nan 0.000 0.461 82 K N 3.557 124.009 120.400 0.087 0.000 2.469 82 K HA 0.374 4.693 4.320 -0.002 0.000 0.254 82 K C -2.087 174.581 176.600 0.113 0.000 0.939 82 K CA -1.719 54.639 56.287 0.118 0.000 0.812 82 K CB 2.202 34.765 32.500 0.106 0.000 1.301 82 K HN 0.123 nan 8.250 nan 0.000 0.433 83 P HA -0.320 nan 4.420 nan 0.000 0.217 83 P C 0.830 178.180 177.300 0.083 0.000 1.162 83 P CA 1.616 64.762 63.100 0.077 0.000 0.901 83 P CB 0.223 31.956 31.700 0.055 0.000 0.793 84 E N -0.086 120.158 120.200 0.073 0.000 2.150 84 E HA -0.173 4.176 4.350 -0.002 0.000 0.193 84 E C 2.003 178.648 176.600 0.074 0.000 0.985 84 E CA 1.116 57.553 56.400 0.061 0.000 0.814 84 E CB -0.779 28.948 29.700 0.044 0.000 0.752 84 E HN 0.313 nan 8.360 nan 0.000 0.466 85 R N 0.299 120.865 120.500 0.111 0.000 2.073 85 R HA 0.026 4.365 4.340 -0.002 0.000 0.229 85 R C 2.624 179.033 176.300 0.182 0.000 1.120 85 R CA 1.421 57.609 56.100 0.146 0.000 0.967 85 R CB -0.506 29.936 30.300 0.237 0.000 0.862 85 R HN 0.203 nan 8.270 nan 0.000 0.436 86 c N 0.365 119.119 118.600 0.257 0.000 2.411 86 c HA -0.074 4.495 4.570 -0.002 0.000 0.279 86 c C 2.793 176.960 174.090 0.128 0.000 1.288 86 c CA 0.799 57.287 56.329 0.265 0.000 1.764 86 c CB -0.927 41.715 42.510 0.220 0.000 1.974 86 c HN 0.565 nan 8.230 nan 0.000 0.498 87 A N -0.263 122.609 122.820 0.088 0.000 2.119 87 A HA 0.311 4.630 4.320 -0.002 0.000 0.217 87 A C 2.145 179.746 177.584 0.029 0.000 1.153 87 A CA 1.605 53.673 52.037 0.052 0.000 0.692 87 A CB -0.349 18.677 19.000 0.043 0.000 0.799 87 A HN 0.577 nan 8.150 nan 0.000 0.458 88 A N -0.862 121.969 122.820 0.018 0.000 2.197 88 A HA 0.494 4.813 4.320 -0.002 0.000 0.210 88 A C 0.868 178.425 177.584 -0.045 0.000 1.180 88 A CA 0.932 52.962 52.037 -0.011 0.000 0.846 88 A CB -0.229 18.764 19.000 -0.011 0.000 0.884 88 A HN 1.111 nan 8.150 nan 0.000 0.487 89 V N -4.950 114.916 119.914 -0.079 0.000 3.160 89 V HA 0.877 4.995 4.120 -0.002 0.000 0.310 89 V C -0.384 175.649 176.094 -0.100 0.000 1.181 89 V CA -0.746 61.466 62.300 -0.147 0.000 1.047 89 V CB 1.398 33.013 31.823 -0.346 0.000 1.068 89 V HN 0.651 nan 8.190 nan 0.000 0.441 90 A N 1.475 124.262 122.820 -0.056 0.000 2.444 90 A HA 0.735 5.054 4.320 -0.002 0.000 0.332 90 A C -0.834 176.813 177.584 0.105 0.000 1.430 90 A CA -0.336 51.730 52.037 0.048 0.000 0.975 90 A CB -0.487 18.559 19.000 0.077 0.000 1.147 90 A HN 0.791 nan 8.150 nan 0.000 0.524 91 Y N 1.648 122.019 120.300 0.120 0.000 2.326 91 Y HA 0.308 4.857 4.550 -0.001 0.000 0.333 91 Y C 1.561 177.555 175.900 0.156 0.000 1.240 91 Y CA 0.548 58.719 58.100 0.119 0.000 1.365 91 Y CB 1.103 39.610 38.460 0.079 0.000 1.289 91 Y HN 0.790 nan 8.280 nan 0.000 0.548 92 S N 2.067 118.011 115.700 0.406 0.000 2.641 92 S HA 0.215 4.684 4.470 -0.002 0.000 0.261 92 S C -0.040 174.700 174.600 0.233 0.000 1.257 92 S CA -1.095 57.299 58.200 0.323 0.000 0.983 92 S CB 0.557 64.002 63.200 0.408 0.000 0.990 92 S HN 0.594 nan 8.310 nan 0.000 0.572 93 Q N 0.883 120.784 119.800 0.168 0.000 2.535 93 Q HA 0.356 4.695 4.340 -0.002 0.000 0.228 93 Q C -2.311 173.737 176.000 0.080 0.000 1.062 93 Q CA -1.619 54.235 55.803 0.084 0.000 0.967 93 Q CB -0.697 28.055 28.738 0.025 0.000 1.273 93 Q HN 0.495 nan 8.270 nan 0.000 0.554 94 P HA 0.076 nan 4.420 nan 0.000 0.269 94 P C 0.010 177.374 177.300 0.106 0.000 1.209 94 P CA 0.545 63.686 63.100 0.069 0.000 0.776 94 P CB 0.539 32.273 31.700 0.057 0.000 0.876 95 I N 0.529 121.217 120.570 0.196 0.000 3.620 95 I HA 0.146 4.315 4.170 -0.002 0.000 0.255 95 I C 0.167 176.443 176.117 0.264 0.000 1.124 95 I CA 0.146 61.642 61.300 0.327 0.000 1.526 95 I CB 0.108 38.275 38.000 0.278 0.000 1.681 95 I HN 0.062 nan 8.210 nan 0.000 0.420 96 L N 2.243 123.541 121.223 0.125 0.000 2.294 96 L HA 0.423 4.762 4.340 -0.002 0.000 0.283 96 L C -1.203 175.878 176.870 0.352 0.000 1.015 96 L CA -0.498 54.317 54.840 -0.041 0.000 0.831 96 L CB 1.549 43.386 42.059 -0.371 0.000 1.217 96 L HN 0.303 nan 8.230 nan 0.000 0.420 97 c N 1.881 120.715 118.600 0.390 0.000 2.376 97 c HA 0.767 5.336 4.570 -0.002 0.000 0.335 97 c C -0.019 174.327 174.090 0.426 0.000 1.229 97 c CA -0.334 56.206 56.329 0.352 0.000 1.867 97 c CB 1.317 43.950 42.510 0.207 0.000 2.319 97 c HN 0.701 nan 8.230 nan 0.000 0.515 98 D N -0.282 120.271 120.400 0.255 0.000 2.648 98 D HA 0.631 5.270 4.640 -0.002 0.000 0.244 98 D C -0.685 175.632 176.300 0.028 0.000 1.244 98 D CA -0.137 53.994 54.000 0.218 0.000 0.772 98 D CB 1.755 42.869 40.800 0.523 0.000 1.379 98 D HN 0.709 nan 8.370 nan 0.000 0.428 99 A N 1.025 123.864 122.820 0.032 0.000 2.274 99 A HA 0.694 5.012 4.320 -0.002 0.000 0.297 99 A C -0.236 177.376 177.584 0.047 0.000 1.191 99 A CA -0.310 51.717 52.037 -0.016 0.000 0.889 99 A CB 0.528 19.502 19.000 -0.043 0.000 1.294 99 A HN 0.418 nan 8.150 nan 0.000 0.506 100 E N -0.789 119.425 120.200 0.024 0.000 2.214 100 E HA 0.612 4.961 4.350 -0.002 0.000 0.274 100 E C -0.508 176.052 176.600 -0.065 0.000 0.977 100 E CA -0.369 56.063 56.400 0.053 0.000 0.827 100 E CB 1.954 31.741 29.700 0.145 0.000 1.130 100 E HN 0.767 nan 8.360 nan 0.000 0.394 101 A N 1.980 124.774 122.820 -0.044 0.000 2.469 101 A HA 0.729 5.048 4.320 -0.002 0.000 0.299 101 A C -1.422 176.185 177.584 0.038 0.000 1.098 101 A CA -0.630 51.355 52.037 -0.086 0.000 0.737 101 A CB 1.019 20.017 19.000 -0.004 0.000 1.312 101 A HN 0.361 nan 8.150 nan 0.000 0.414 102 F N 0.552 120.455 119.950 -0.077 0.000 2.458 102 F HA 0.679 5.206 4.527 -0.001 0.000 0.336 102 F C 0.679 176.466 175.800 -0.021 0.000 1.114 102 F CA -1.409 56.544 58.000 -0.077 0.000 0.987 102 F CB 1.788 40.728 39.000 -0.100 0.000 1.130 102 F HN 0.695 nan 8.300 nan 0.000 0.458 103 A N 4.386 127.324 122.820 0.198 0.000 2.274 103 A HA 0.764 5.083 4.320 -0.002 0.000 0.309 103 A C -1.329 176.317 177.584 0.103 0.000 1.226 103 A CA -0.390 51.742 52.037 0.158 0.000 0.853 103 A CB 0.666 19.801 19.000 0.224 0.000 1.146 103 A HN 0.608 nan 8.150 nan 0.000 0.518 104 L N 1.479 122.749 121.223 0.077 0.000 2.465 104 L HA 0.443 4.782 4.340 -0.002 0.000 0.257 104 L C -0.501 176.386 176.870 0.030 0.000 0.988 104 L CA -0.613 54.248 54.840 0.035 0.000 0.827 104 L CB 2.024 44.114 42.059 0.052 0.000 1.397 104 L HN 0.629 nan 8.230 nan 0.000 0.410 105 K N 2.070 122.476 120.400 0.012 0.000 2.436 105 K HA 0.066 4.385 4.320 -0.002 0.000 0.275 105 K C -0.115 176.494 176.600 0.015 0.000 0.999 105 K CA -0.136 56.158 56.287 0.011 0.000 0.980 105 K CB 0.420 32.921 32.500 0.002 0.000 0.919 105 K HN 0.492 nan 8.250 nan 0.000 0.484 106 K N 0.636 121.046 120.400 0.015 0.000 2.484 106 K HA -0.068 4.251 4.320 -0.002 0.000 0.280 106 K C 0.769 177.376 176.600 0.012 0.000 1.013 106 K CA 1.293 57.590 56.287 0.015 0.000 1.029 106 K CB -0.007 32.501 32.500 0.013 0.000 0.902 106 K HN 0.794 nan 8.250 nan 0.000 0.481 107 G N 3.384 112.193 108.800 0.014 0.000 2.205 107 G HA2 -0.342 3.617 3.960 -0.002 0.000 0.261 107 G HA3 -0.342 3.617 3.960 -0.002 0.000 0.261 107 G C 0.176 175.084 174.900 0.013 0.000 0.980 107 G CA 0.347 45.455 45.100 0.012 0.000 0.632 107 G HN 0.951 nan 8.290 nan 0.000 0.533 108 N N -0.248 118.461 118.700 0.015 0.000 2.614 108 N HA -0.140 4.599 4.740 -0.002 0.000 0.276 108 N C -0.262 175.253 175.510 0.009 0.000 1.119 108 N CA 1.208 54.267 53.050 0.015 0.000 0.742 108 N CB -0.194 38.309 38.487 0.028 0.000 0.900 108 N HN 0.424 nan 8.380 nan 0.000 0.549 109 P HA -0.124 nan 4.420 nan 0.000 0.220 109 P C 1.273 178.572 177.300 -0.000 0.000 1.148 109 P CA 0.685 63.786 63.100 0.001 0.000 0.803 109 P CB 0.307 32.006 31.700 -0.002 0.000 0.782 110 L N -1.273 119.947 121.223 -0.005 0.000 2.592 110 L HA 0.345 4.683 4.340 -0.002 0.000 0.227 110 L C 1.478 178.349 176.870 0.002 0.000 1.127 110 L CA 0.622 55.458 54.840 -0.006 0.000 0.884 110 L CB -1.457 40.591 42.059 -0.019 0.000 1.065 110 L HN 0.099 nan 8.230 nan 0.000 0.457 111 G N 0.672 109.478 108.800 0.009 0.000 2.295 111 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.287 111 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.287 111 G C 0.152 175.071 174.900 0.033 0.000 1.055 111 G CA 0.012 45.124 45.100 0.020 0.000 0.922 111 G HN 0.272 nan 8.290 nan 0.000 0.503 112 L N -0.620 120.626 121.223 0.038 0.000 2.261 112 L HA 0.428 4.767 4.340 -0.002 0.000 0.289 112 L C 1.298 178.288 176.870 0.200 0.000 1.059 112 L CA -0.243 54.638 54.840 0.069 0.000 0.816 112 L CB 1.057 43.081 42.059 -0.058 0.000 1.191 112 L HN 0.235 nan 8.230 nan 0.000 0.431 113 K N 0.834 121.348 120.400 0.190 0.000 2.502 113 K HA 0.151 4.469 4.320 -0.002 0.000 0.211 113 K C 0.303 176.908 176.600 0.009 0.000 1.259 113 K CA 0.040 56.391 56.287 0.106 0.000 0.983 113 K CB 1.275 33.794 32.500 0.032 0.000 1.054 113 K HN 0.658 nan 8.250 nan 0.000 0.572 114 S N -1.397 114.366 115.700 0.104 0.000 2.661 114 S HA 0.317 4.786 4.470 -0.002 0.000 0.285 114 S C 0.394 175.098 174.600 0.173 0.000 1.138 114 S CA -0.783 57.438 58.200 0.035 0.000 0.855 114 S CB 0.516 63.747 63.200 0.051 0.000 1.136 114 S HN 0.089 nan 8.310 nan 0.000 0.484 115 Y N 0.643 121.082 120.300 0.231 0.000 2.352 115 Y HA 0.055 4.604 4.550 -0.002 0.000 0.292 115 Y C 2.575 178.550 175.900 0.125 0.000 1.136 115 Y CA 1.490 59.727 58.100 0.229 0.000 1.227 115 Y CB -0.100 38.459 38.460 0.166 0.000 0.991 115 Y HN 0.727 nan 8.280 nan 0.000 0.545 116 K N 0.434 120.971 120.400 0.228 0.000 2.057 116 K HA -0.199 4.120 4.320 -0.002 0.000 0.207 116 K C 1.387 178.047 176.600 0.101 0.000 1.049 116 K CA 1.831 58.200 56.287 0.136 0.000 0.931 116 K CB -0.104 32.455 32.500 0.098 0.000 0.714 116 K HN 0.206 nan 8.250 nan 0.000 0.440 117 D N 0.842 121.300 120.400 0.098 0.000 2.158 117 D HA -0.189 4.450 4.640 -0.002 0.000 0.197 117 D C 1.868 178.198 176.300 0.049 0.000 0.995 117 D CA 1.256 55.296 54.000 0.067 0.000 0.846 117 D CB -0.171 40.672 40.800 0.071 0.000 0.941 117 D HN 0.320 nan 8.370 nan 0.000 0.456 118 I N 1.152 121.756 120.570 0.057 0.000 2.179 118 I HA -0.243 3.926 4.170 -0.002 0.000 0.242 118 I C 2.546 178.690 176.117 0.044 0.000 1.088 118 I CA 1.103 62.419 61.300 0.027 0.000 1.357 118 I CB -0.271 37.743 38.000 0.023 0.000 1.051 118 I HN -0.083 nan 8.210 nan 0.000 0.409 119 A N 0.410 123.273 122.820 0.072 0.000 1.902 119 A HA -0.231 4.088 4.320 -0.002 0.000 0.217 119 A C 1.853 179.462 177.584 0.041 0.000 1.181 119 A CA 2.082 54.154 52.037 0.059 0.000 0.623 119 A CB -0.559 18.483 19.000 0.070 0.000 0.818 119 A HN 0.355 nan 8.150 nan 0.000 0.443 120 D N -0.432 119.992 120.400 0.040 0.000 2.363 120 D HA -0.011 4.628 4.640 -0.002 0.000 0.220 120 D C 0.188 176.501 176.300 0.021 0.000 0.994 120 D CA 0.435 54.453 54.000 0.029 0.000 0.890 120 D CB -0.122 40.696 40.800 0.030 0.000 0.906 120 D HN 0.342 nan 8.370 nan 0.000 0.530 121 N N 0.451 119.162 118.700 0.018 0.000 2.518 121 N HA 0.153 4.892 4.740 -0.002 0.000 0.254 121 N C -2.245 173.270 175.510 0.008 0.000 0.979 121 N CA -1.947 51.109 53.050 0.010 0.000 0.930 121 N CB 2.094 40.583 38.487 0.004 0.000 1.152 121 N HN -0.253 nan 8.380 nan 0.000 0.505 122 P HA 0.047 nan 4.420 nan 0.000 0.234 122 P C 0.069 177.372 177.300 0.004 0.000 1.167 122 P CA 0.747 63.852 63.100 0.008 0.000 0.763 122 P CB 0.522 32.226 31.700 0.008 0.000 0.835 123 D N -0.543 119.858 120.400 0.001 0.000 2.305 123 D HA 0.060 4.699 4.640 -0.002 0.000 0.206 123 D C 0.945 177.241 176.300 -0.007 0.000 0.974 123 D CA 0.337 54.336 54.000 -0.003 0.000 0.871 123 D CB -0.339 40.458 40.800 -0.004 0.000 0.947 123 D HN 0.052 nan 8.370 nan 0.000 0.516 124 A N 1.345 124.160 122.820 -0.010 0.000 2.451 124 A HA 0.214 4.533 4.320 -0.002 0.000 0.266 124 A C 0.268 177.841 177.584 -0.018 0.000 1.119 124 A CA 0.024 52.047 52.037 -0.023 0.000 0.786 124 A CB 0.157 19.137 19.000 -0.032 0.000 1.061 124 A HN -0.101 nan 8.150 nan 0.000 0.503 125 K N 2.277 122.663 120.400 -0.022 0.000 2.206 125 K HA 0.531 4.850 4.320 -0.002 0.000 0.264 125 K C -0.955 175.631 176.600 -0.023 0.000 0.967 125 K CA -0.315 55.966 56.287 -0.011 0.000 0.844 125 K CB 2.318 34.817 32.500 -0.002 0.000 1.099 125 K HN 0.734 nan 8.250 nan 0.000 0.441 126 I N 1.190 121.758 120.570 -0.002 0.000 2.354 126 I HA 0.333 4.502 4.170 -0.002 0.000 0.292 126 I C -0.077 176.082 176.117 0.070 0.000 0.989 126 I CA -0.314 60.988 61.300 0.003 0.000 1.188 126 I CB 1.159 39.165 38.000 0.011 0.000 1.342 126 I HN 0.675 nan 8.210 nan 0.000 0.457 127 G N 5.689 114.563 108.800 0.124 0.000 2.372 127 G HA2 0.686 4.645 3.960 -0.002 0.000 0.283 127 G HA3 0.686 4.645 3.960 -0.002 0.000 0.283 127 G C -0.922 174.153 174.900 0.291 0.000 1.177 127 G CA -0.111 45.131 45.100 0.237 0.000 0.842 127 G HN 0.952 nan 8.290 nan 0.000 0.503 128 A N 3.552 126.521 122.820 0.248 0.000 2.604 128 A HA 0.833 5.152 4.320 -0.002 0.000 0.295 128 A C -3.072 174.613 177.584 0.168 0.000 1.067 128 A CA -1.254 50.875 52.037 0.154 0.000 0.683 128 A CB 1.624 20.681 19.000 0.096 0.000 1.281 128 A HN 0.502 nan 8.150 nan 0.000 0.407 129 P HA 0.323 nan 4.420 nan 0.000 0.269 129 P C 0.439 177.803 177.300 0.107 0.000 1.209 129 P CA 0.369 63.563 63.100 0.157 0.000 0.776 129 P CB 0.676 32.478 31.700 0.170 0.000 0.876 130 G N 1.384 110.254 108.800 0.116 0.000 2.361 130 G HA2 0.371 4.330 3.960 -0.002 0.000 0.260 130 G HA3 0.371 4.330 3.960 -0.002 0.000 0.260 130 G C 1.012 175.959 174.900 0.079 0.000 1.261 130 G CA 0.197 45.343 45.100 0.077 0.000 0.897 130 G HN 0.852 nan 8.290 nan 0.000 0.499 131 G N 1.077 109.902 108.800 0.042 0.000 2.179 131 G HA2 -0.005 3.954 3.960 -0.002 0.000 0.260 131 G HA3 -0.005 3.954 3.960 -0.002 0.000 0.260 131 G C 0.861 175.758 174.900 -0.004 0.000 0.977 131 G CA 0.620 45.737 45.100 0.028 0.000 0.641 131 G HN 1.469 nan 8.290 nan 0.000 0.533 132 G N -1.015 107.759 108.800 -0.042 0.000 2.543 132 G HA2 0.577 4.536 3.960 -0.002 0.000 0.290 132 G HA3 0.577 4.536 3.960 -0.002 0.000 0.290 132 G C 1.280 176.078 174.900 -0.170 0.000 1.310 132 G CA 0.958 45.950 45.100 -0.180 0.000 1.025 132 G HN 0.976 nan 8.290 nan 0.000 0.502 133 T N -1.790 112.619 114.554 -0.241 0.000 2.777 133 T HA -0.085 4.264 4.350 -0.002 0.000 0.266 133 T C 1.838 176.458 174.700 -0.133 0.000 1.040 133 T CA 1.835 63.803 62.100 -0.219 0.000 1.141 133 T CB -0.209 68.409 68.868 -0.417 0.000 0.868 133 T HN 0.460 nan 8.240 nan 0.000 0.444 134 E N 1.517 121.663 120.200 -0.089 0.000 2.072 134 E HA -0.071 4.278 4.350 -0.002 0.000 0.191 134 E C 2.205 178.755 176.600 -0.083 0.000 0.985 134 E CA 1.235 57.617 56.400 -0.029 0.000 0.801 134 E CB -0.299 29.475 29.700 0.124 0.000 0.750 134 E HN 0.789 nan 8.360 nan 0.000 0.452 135 E N 0.935 121.110 120.200 -0.043 0.000 2.038 135 E HA -0.308 4.040 4.350 -0.002 0.000 0.195 135 E C 1.882 178.444 176.600 -0.064 0.000 1.000 135 E CA 1.441 57.827 56.400 -0.022 0.000 0.803 135 E CB 0.029 29.727 29.700 -0.005 0.000 0.750 135 E HN -0.059 nan 8.360 nan 0.000 0.448 136 K N 0.676 121.027 120.400 -0.082 0.000 2.057 136 K HA -0.097 4.222 4.320 -0.002 0.000 0.207 136 K C 2.130 178.654 176.600 -0.127 0.000 1.049 136 K CA 1.267 57.507 56.287 -0.078 0.000 0.931 136 K CB -0.399 32.065 32.500 -0.059 0.000 0.714 136 K HN 0.232 nan 8.250 nan 0.000 0.440 137 L N -0.366 120.711 121.223 -0.244 0.000 2.093 137 L HA -0.106 4.233 4.340 -0.002 0.000 0.208 137 L C 2.371 178.979 176.870 -0.437 0.000 1.085 137 L CA 1.127 55.720 54.840 -0.412 0.000 0.755 137 L CB -0.554 41.056 42.059 -0.749 0.000 0.904 137 L HN 0.231 nan 8.230 nan 0.000 0.435 138 A N 0.389 122.988 122.820 -0.368 0.000 1.858 138 A HA -0.164 4.155 4.320 -0.002 0.000 0.216 138 A C 2.236 179.818 177.584 -0.003 0.000 1.190 138 A CA 1.358 53.371 52.037 -0.040 0.000 0.617 138 A CB -0.769 18.292 19.000 0.103 0.000 0.827 138 A HN 0.315 nan 8.150 nan 0.000 0.443 139 L N -0.579 120.630 121.223 -0.024 0.000 2.013 139 L HA -0.264 4.075 4.340 -0.002 0.000 0.212 139 L C 2.614 179.479 176.870 -0.008 0.000 1.073 139 L CA 1.952 56.788 54.840 -0.007 0.000 0.753 139 L CB -0.715 41.338 42.059 -0.011 0.000 0.890 139 L HN 0.491 nan 8.230 nan 0.000 0.432 140 E N -0.120 120.062 120.200 -0.030 0.000 2.153 140 E HA -0.180 4.169 4.350 -0.002 0.000 0.194 140 E C 2.145 178.745 176.600 0.000 0.000 0.988 140 E CA 0.994 57.383 56.400 -0.019 0.000 0.811 140 E CB -0.114 29.566 29.700 -0.034 0.000 0.746 140 E HN 0.514 nan 8.360 nan 0.000 0.466 141 A N 0.100 122.927 122.820 0.012 0.000 2.167 141 A HA 0.183 4.502 4.320 -0.002 0.000 0.214 141 A C 1.707 179.323 177.584 0.054 0.000 1.151 141 A CA 1.003 53.073 52.037 0.054 0.000 0.735 141 A CB -0.031 19.043 19.000 0.123 0.000 0.802 141 A HN 0.344 nan 8.150 nan 0.000 0.467 142 G N -1.816 107.009 108.800 0.040 0.000 2.154 142 G HA2 -0.125 3.834 3.960 -0.002 0.000 0.186 142 G HA3 -0.125 3.834 3.960 -0.002 0.000 0.186 142 G C 0.000 174.924 174.900 0.040 0.000 1.000 142 G CA -0.147 44.975 45.100 0.035 0.000 0.664 142 G HN 0.741 nan 8.290 nan 0.000 0.513 143 V N 1.839 121.782 119.914 0.050 0.000 2.479 143 V HA 0.356 4.475 4.120 -0.002 0.000 0.281 143 V C -1.260 174.854 176.094 0.033 0.000 1.031 143 V CA -1.104 61.225 62.300 0.049 0.000 1.038 143 V CB 0.895 32.760 31.823 0.069 0.000 0.981 143 V HN 0.174 nan 8.190 nan 0.000 0.478 144 P HA 0.178 nan 4.420 nan 0.000 0.271 144 P C 0.676 177.988 177.300 0.021 0.000 1.218 144 P CA -0.465 62.648 63.100 0.021 0.000 0.780 144 P CB 0.655 32.365 31.700 0.018 0.000 0.901 145 R N 3.335 123.845 120.500 0.017 0.000 2.119 145 R HA -0.220 4.119 4.340 -0.002 0.000 0.246 145 R C 1.203 177.514 176.300 0.019 0.000 1.146 145 R CA 2.467 58.577 56.100 0.017 0.000 0.962 145 R CB -1.310 28.998 30.300 0.014 0.000 0.863 145 R HN 0.557 nan 8.270 nan 0.000 0.442 146 D N -1.033 119.376 120.400 0.016 0.000 2.363 146 D HA -0.097 4.542 4.640 -0.002 0.000 0.226 146 D C 0.886 177.196 176.300 0.016 0.000 1.020 146 D CA 0.629 54.638 54.000 0.015 0.000 0.892 146 D CB -0.144 40.663 40.800 0.012 0.000 0.900 146 D HN 0.335 nan 8.370 nan 0.000 0.531 147 R N -0.268 120.244 120.500 0.020 0.000 2.437 147 R HA 0.227 4.566 4.340 -0.002 0.000 0.257 147 R C -0.300 176.018 176.300 0.029 0.000 0.927 147 R CA -0.117 55.995 56.100 0.021 0.000 1.078 147 R CB 1.562 31.873 30.300 0.019 0.000 1.161 147 R HN 0.045 nan 8.270 nan 0.000 0.529 148 V N 3.589 123.523 119.914 0.034 0.000 2.318 148 V HA 0.256 4.375 4.120 -0.002 0.000 0.271 148 V C -0.097 176.023 176.094 0.044 0.000 1.030 148 V CA -0.454 61.873 62.300 0.045 0.000 0.844 148 V CB 1.403 33.252 31.823 0.044 0.000 1.015 148 V HN 0.071 nan 8.190 nan 0.000 0.460 149 I N 5.503 126.104 120.570 0.053 0.000 2.315 149 I HA 0.290 4.459 4.170 -0.002 0.000 0.291 149 I C 0.313 176.471 176.117 0.069 0.000 1.006 149 I CA -0.569 60.761 61.300 0.050 0.000 1.265 149 I CB 1.550 39.575 38.000 0.041 0.000 1.387 149 I HN 0.211 nan 8.210 nan 0.000 0.475 150 V N 7.611 127.559 119.914 0.057 0.000 2.529 150 V HA 0.090 4.209 4.120 -0.002 0.000 0.292 150 V C 0.403 176.540 176.094 0.071 0.000 1.028 150 V CA -0.150 62.191 62.300 0.068 0.000 1.074 150 V CB 1.174 33.027 31.823 0.050 0.000 0.958 150 V HN 0.441 nan 8.190 nan 0.000 0.481 151 V N 8.228 128.209 119.914 0.110 0.000 2.444 151 V HA 0.316 4.435 4.120 -0.002 0.000 0.294 151 V C -1.132 175.025 176.094 0.106 0.000 1.022 151 V CA -1.086 61.269 62.300 0.093 0.000 0.850 151 V CB 1.992 33.896 31.823 0.135 0.000 0.992 151 V HN 0.730 nan 8.190 nan 0.000 0.426 152 P HA -0.055 nan 4.420 nan 0.000 0.216 152 P C -0.148 177.194 177.300 0.070 0.000 1.153 152 P CA 1.252 64.381 63.100 0.049 0.000 0.848 152 P CB 0.283 31.992 31.700 0.015 0.000 0.787 153 D N -4.347 116.093 120.400 0.066 0.000 2.665 153 D HA 0.314 4.953 4.640 -0.002 0.000 0.287 153 D C 1.183 177.534 176.300 0.086 0.000 1.266 153 D CA -0.553 53.508 54.000 0.100 0.000 0.830 153 D CB -0.215 40.618 40.800 0.055 0.000 1.356 153 D HN -0.120 nan 8.370 nan 0.000 0.437 154 G N -0.640 108.260 108.800 0.167 0.000 2.442 154 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.219 154 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.219 154 G C 1.065 175.957 174.900 -0.012 0.000 1.141 154 G CA 0.977 46.195 45.100 0.195 0.000 0.763 154 G HN 0.527 nan 8.290 nan 0.000 0.554 155 Q N 0.220 120.016 119.800 -0.005 0.000 2.167 155 Q HA -0.020 4.319 4.340 -0.002 0.000 0.202 155 Q C 2.958 178.902 176.000 -0.093 0.000 0.970 155 Q CA 1.342 57.125 55.803 -0.033 0.000 0.855 155 Q CB -0.021 28.714 28.738 -0.005 0.000 0.911 155 Q HN 0.453 nan 8.270 nan 0.000 0.438 156 S N 0.187 115.816 115.700 -0.118 0.000 2.387 156 S HA -0.077 4.392 4.470 -0.002 0.000 0.226 156 S C 1.923 176.363 174.600 -0.267 0.000 1.026 156 S CA 0.969 59.083 58.200 -0.143 0.000 0.972 156 S CB -0.402 62.739 63.200 -0.098 0.000 0.814 156 S HN 0.615 nan 8.310 nan 0.000 0.477 157 G N 1.826 110.303 108.800 -0.539 0.000 2.421 157 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.216 157 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.216 157 G C 1.391 175.938 174.900 -0.588 0.000 1.171 157 G CA 0.789 45.270 45.100 -1.031 0.000 0.775 157 G HN 0.389 nan 8.290 nan 0.000 0.543 158 L N 0.564 121.559 121.223 -0.380 0.000 2.012 158 L HA 0.001 4.340 4.340 -0.002 0.000 0.210 158 L C 2.715 179.525 176.870 -0.099 0.000 1.073 158 L CA 2.397 57.158 54.840 -0.133 0.000 0.748 158 L CB -0.393 41.635 42.059 -0.052 0.000 0.891 158 L HN 0.203 nan 8.230 nan 0.000 0.431 159 K N -0.862 119.474 120.400 -0.107 0.000 2.057 159 K HA -0.153 4.165 4.320 -0.002 0.000 0.207 159 K C 2.072 178.629 176.600 -0.070 0.000 1.049 159 K CA 1.826 58.070 56.287 -0.071 0.000 0.931 159 K CB -0.288 32.174 32.500 -0.063 0.000 0.714 159 K HN 0.291 nan 8.250 nan 0.000 0.440 160 M N -0.150 119.389 119.600 -0.100 0.000 2.159 160 M HA -0.136 4.343 4.480 -0.002 0.000 0.263 160 M C 2.012 178.279 176.300 -0.055 0.000 1.063 160 M CA 1.266 56.520 55.300 -0.078 0.000 1.110 160 M CB -0.143 32.399 32.600 -0.096 0.000 1.374 160 M HN 0.235 nan 8.290 nan 0.000 0.411 161 L N -0.166 121.021 121.223 -0.061 0.000 2.027 161 L HA -0.263 4.076 4.340 -0.002 0.000 0.206 161 L C 2.269 179.127 176.870 -0.019 0.000 1.074 161 L CA 1.620 56.445 54.840 -0.026 0.000 0.745 161 L CB -0.299 41.757 42.059 -0.005 0.000 0.898 161 L HN 0.381 nan 8.230 nan 0.000 0.433 162 Q N -0.703 119.083 119.800 -0.023 0.000 2.170 162 Q HA -0.214 4.125 4.340 -0.002 0.000 0.203 162 Q C 1.268 177.259 176.000 -0.016 0.000 0.976 162 Q CA 1.466 57.260 55.803 -0.016 0.000 0.858 162 Q CB 0.036 28.764 28.738 -0.017 0.000 0.907 162 Q HN 0.474 nan 8.270 nan 0.000 0.433 163 D N -1.165 119.222 120.400 -0.022 0.000 2.348 163 D HA 0.057 4.696 4.640 -0.002 0.000 0.211 163 D C 0.872 177.163 176.300 -0.015 0.000 0.998 163 D CA 0.869 54.858 54.000 -0.018 0.000 0.873 163 D CB 0.496 41.282 40.800 -0.022 0.000 0.925 163 D HN 0.377 nan 8.370 nan 0.000 0.524 164 G N 1.457 110.247 108.800 -0.016 0.000 2.147 164 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.244 164 G HA3 -0.319 3.640 3.960 -0.002 0.000 0.244 164 G C 1.270 176.162 174.900 -0.014 0.000 1.005 164 G CA 0.184 45.276 45.100 -0.014 0.000 0.713 164 G HN 0.176 nan 8.290 nan 0.000 0.515 165 R N -0.209 120.281 120.500 -0.017 0.000 2.093 165 R HA 0.197 4.536 4.340 -0.002 0.000 0.224 165 R C 1.742 178.036 176.300 -0.011 0.000 1.101 165 R CA 1.667 57.758 56.100 -0.014 0.000 0.979 165 R CB -0.507 29.782 30.300 -0.018 0.000 0.877 165 R HN 0.871 nan 8.270 nan 0.000 0.441 166 I N -2.580 117.982 120.570 -0.013 0.000 2.892 166 I HA 0.383 4.552 4.170 -0.002 0.000 0.306 166 I C -0.142 175.965 176.117 -0.018 0.000 1.078 166 I CA -0.812 60.484 61.300 -0.008 0.000 1.032 166 I CB 2.407 40.414 38.000 0.012 0.000 1.229 166 I HN -0.309 nan 8.210 nan 0.000 0.435 167 D N 1.801 122.181 120.400 -0.034 0.000 2.366 167 D HA 0.166 4.805 4.640 -0.002 0.000 0.205 167 D C 0.008 176.258 176.300 -0.084 0.000 1.022 167 D CA 0.982 54.950 54.000 -0.052 0.000 0.868 167 D CB 1.831 42.594 40.800 -0.061 0.000 0.953 167 D HN 0.291 nan 8.370 nan 0.000 0.514 168 V N 0.551 120.404 119.914 -0.102 0.000 2.891 168 V HA 0.344 4.463 4.120 -0.002 0.000 0.304 168 V C -2.145 173.941 176.094 -0.013 0.000 1.171 168 V CA -0.877 61.324 62.300 -0.164 0.000 0.943 168 V CB 2.552 34.062 31.823 -0.521 0.000 1.037 168 V HN -0.020 nan 8.190 nan 0.000 0.427 169 Y N 4.541 124.790 120.300 -0.084 0.000 2.364 169 Y HA 0.789 5.338 4.550 -0.001 0.000 0.340 169 Y C -0.135 175.809 175.900 0.073 0.000 0.975 169 Y CA -0.410 57.689 58.100 -0.001 0.000 1.089 169 Y CB 2.147 40.621 38.460 0.024 0.000 1.192 169 Y HN 0.676 nan 8.280 nan 0.000 0.454 170 S N 7.183 122.674 115.700 -0.348 0.000 2.605 170 S HA 0.808 5.277 4.470 -0.002 0.000 0.308 170 S C -1.375 173.038 174.600 -0.312 0.000 1.113 170 S CA -0.494 57.634 58.200 -0.121 0.000 1.049 170 S CB 0.029 63.381 63.200 0.254 0.000 1.001 170 S HN 0.741 nan 8.310 nan 0.000 0.480 171 L N 3.792 124.888 121.223 -0.212 0.000 2.301 171 L HA 0.649 4.988 4.340 -0.002 0.000 0.249 171 L C -2.446 174.441 176.870 0.027 0.000 1.069 171 L CA -3.005 51.755 54.840 -0.134 0.000 0.865 171 L CB 2.141 44.109 42.059 -0.152 0.000 1.467 171 L HN 0.394 nan 8.230 nan 0.000 0.419 172 P HA 0.024 nan 4.420 nan 0.000 0.269 172 P C 0.818 178.225 177.300 0.179 0.000 1.215 172 P CA -0.210 63.024 63.100 0.222 0.000 0.780 172 P CB 0.613 32.576 31.700 0.439 0.000 0.898 173 V N 2.550 122.541 119.914 0.130 0.000 2.278 173 V HA -0.285 3.834 4.120 -0.002 0.000 0.251 173 V C 2.273 178.400 176.094 0.055 0.000 1.062 173 V CA 2.006 64.343 62.300 0.061 0.000 1.038 173 V CB -1.248 30.584 31.823 0.016 0.000 0.646 173 V HN 0.533 nan 8.190 nan 0.000 0.447 174 L N -0.294 120.958 121.223 0.049 0.000 2.093 174 L HA -0.137 4.202 4.340 -0.002 0.000 0.208 174 L C 2.614 179.525 176.870 0.069 0.000 1.085 174 L CA 1.626 56.440 54.840 -0.043 0.000 0.755 174 L CB -0.596 41.263 42.059 -0.333 0.000 0.904 174 L HN 0.308 nan 8.230 nan 0.000 0.435 175 S N 0.011 115.841 115.700 0.217 0.000 2.356 175 S HA -0.114 4.355 4.470 -0.002 0.000 0.223 175 S C 1.978 176.671 174.600 0.155 0.000 1.032 175 S CA 1.011 59.351 58.200 0.234 0.000 1.005 175 S CB -0.157 63.210 63.200 0.279 0.000 0.867 175 S HN 0.212 nan 8.310 nan 0.000 0.449 176 I N 2.638 123.281 120.570 0.122 0.000 2.179 176 I HA -0.141 4.028 4.170 -0.002 0.000 0.242 176 I C 2.038 178.211 176.117 0.093 0.000 1.088 176 I CA 1.211 62.576 61.300 0.108 0.000 1.357 176 I CB -1.552 36.496 38.000 0.080 0.000 1.051 176 I HN 0.254 nan 8.210 nan 0.000 0.409 177 N N 1.027 119.766 118.700 0.066 0.000 2.069 177 N HA -0.229 4.510 4.740 -0.002 0.000 0.191 177 N C 1.629 177.168 175.510 0.049 0.000 1.031 177 N CA 1.690 54.766 53.050 0.043 0.000 0.852 177 N CB -0.493 38.002 38.487 0.013 0.000 1.018 177 N HN 0.386 nan 8.380 nan 0.000 0.423 178 D N -0.018 120.418 120.400 0.060 0.000 2.117 178 D HA -0.091 4.548 4.640 -0.002 0.000 0.197 178 D C 1.963 178.310 176.300 0.078 0.000 0.987 178 D CA 0.412 54.452 54.000 0.067 0.000 0.829 178 D CB -0.110 40.742 40.800 0.086 0.000 0.961 178 D HN 0.072 nan 8.370 nan 0.000 0.460 179 L N -0.186 121.098 121.223 0.101 0.000 2.017 179 L HA -0.097 4.242 4.340 -0.002 0.000 0.208 179 L C 2.166 179.088 176.870 0.086 0.000 1.073 179 L CA 1.381 56.286 54.840 0.109 0.000 0.745 179 L CB -0.438 41.716 42.059 0.159 0.000 0.894 179 L HN 0.009 nan 8.230 nan 0.000 0.432 180 V N -0.491 119.473 119.914 0.083 0.000 2.453 180 V HA -0.195 3.924 4.120 -0.002 0.000 0.247 180 V C 2.704 178.827 176.094 0.047 0.000 1.048 180 V CA 1.506 63.845 62.300 0.066 0.000 1.049 180 V CB -0.725 31.138 31.823 0.067 0.000 0.672 180 V HN 0.738 nan 8.190 nan 0.000 0.457 181 S N 0.017 115.743 115.700 0.043 0.000 2.447 181 S HA -0.179 4.289 4.470 -0.002 0.000 0.233 181 S C 1.818 176.436 174.600 0.031 0.000 1.006 181 S CA 1.224 59.443 58.200 0.032 0.000 0.957 181 S CB -0.342 62.874 63.200 0.026 0.000 0.773 181 S HN 0.630 nan 8.310 nan 0.000 0.507 182 K N 0.735 121.157 120.400 0.038 0.000 2.379 182 K HA 0.384 4.702 4.320 -0.002 0.000 0.194 182 K C 2.191 178.809 176.600 0.031 0.000 1.031 182 K CA 0.543 56.850 56.287 0.035 0.000 1.037 182 K CB -0.124 32.401 32.500 0.042 0.000 0.824 182 K HN 0.461 nan 8.250 nan 0.000 0.516 183 A N 1.646 124.486 122.820 0.034 0.000 1.968 183 A HA -0.138 4.180 4.320 -0.002 0.000 0.217 183 A C 0.901 178.498 177.584 0.021 0.000 1.169 183 A CA 0.704 52.758 52.037 0.029 0.000 0.638 183 A CB -0.273 18.748 19.000 0.035 0.000 0.812 183 A HN 0.445 nan 8.150 nan 0.000 0.446 184 N N -0.017 118.696 118.700 0.021 0.000 2.740 184 N HA -0.152 4.587 4.740 -0.002 0.000 0.248 184 N C -1.191 174.328 175.510 0.014 0.000 1.062 184 N CA 1.116 54.176 53.050 0.016 0.000 0.704 184 N CB -1.242 37.252 38.487 0.013 0.000 0.968 184 N HN 0.528 nan 8.380 nan 0.000 0.547 185 D N -0.100 120.311 120.400 0.017 0.000 2.471 185 D HA 0.362 5.001 4.640 -0.002 0.000 0.245 185 D C -1.394 174.916 176.300 0.016 0.000 1.116 185 D CA -1.543 52.466 54.000 0.015 0.000 0.853 185 D CB 1.259 42.069 40.800 0.017 0.000 1.123 185 D HN 0.090 nan 8.370 nan 0.000 0.540 186 P HA 0.022 nan 4.420 nan 0.000 0.233 186 P C 0.314 177.621 177.300 0.013 0.000 1.167 186 P CA 0.507 63.614 63.100 0.012 0.000 0.770 186 P CB 0.515 32.220 31.700 0.009 0.000 0.837 187 N N -0.759 117.949 118.700 0.012 0.000 2.422 187 N HA 0.048 4.787 4.740 -0.002 0.000 0.181 187 N C 0.156 175.676 175.510 0.016 0.000 1.080 187 N CA -0.063 52.994 53.050 0.012 0.000 0.893 187 N CB 0.242 38.734 38.487 0.008 0.000 0.973 187 N HN -0.025 nan 8.380 nan 0.000 0.456 188 V N 0.888 120.816 119.914 0.022 0.000 2.617 188 V HA 0.317 4.436 4.120 -0.002 0.000 0.298 188 V C 0.011 176.126 176.094 0.035 0.000 1.048 188 V CA -0.586 61.734 62.300 0.032 0.000 0.964 188 V CB 1.730 33.578 31.823 0.040 0.000 1.004 188 V HN 0.125 nan 8.190 nan 0.000 0.466 189 E N 2.300 122.526 120.200 0.044 0.000 2.343 189 E HA 0.576 4.925 4.350 -0.002 0.000 0.278 189 E C -2.021 174.615 176.600 0.060 0.000 0.910 189 E CA -0.584 55.842 56.400 0.043 0.000 0.757 189 E CB 2.532 32.253 29.700 0.035 0.000 1.218 189 E HN 0.398 nan 8.360 nan 0.000 0.435 190 V N 4.338 124.284 119.914 0.054 0.000 2.481 190 V HA 0.401 4.520 4.120 -0.002 0.000 0.286 190 V C -0.092 176.033 176.094 0.052 0.000 1.042 190 V CA -0.700 61.637 62.300 0.062 0.000 0.928 190 V CB 1.278 33.129 31.823 0.046 0.000 0.986 190 V HN 0.633 nan 8.190 nan 0.000 0.462 191 L N 4.774 126.038 121.223 0.069 0.000 2.342 191 L HA 0.884 5.223 4.340 -0.002 0.000 0.276 191 L C -0.207 176.628 176.870 -0.058 0.000 0.997 191 L CA -0.060 54.794 54.840 0.023 0.000 0.838 191 L CB 1.046 43.150 42.059 0.075 0.000 1.224 191 L HN 0.803 nan 8.230 nan 0.000 0.416 192 A N 5.477 128.257 122.820 -0.068 0.000 2.488 192 A HA 0.883 5.202 4.320 -0.002 0.000 0.298 192 A C -2.757 174.777 177.584 -0.083 0.000 1.044 192 A CA -0.965 51.018 52.037 -0.091 0.000 0.693 192 A CB 1.161 20.132 19.000 -0.048 0.000 1.272 192 A HN 0.535 nan 8.150 nan 0.000 0.402 193 P HA 0.505 nan 4.420 nan 0.000 0.278 193 P C -0.357 176.804 177.300 -0.231 0.000 1.258 193 P CA -0.439 62.577 63.100 -0.139 0.000 0.811 193 P CB 0.694 32.332 31.700 -0.104 0.000 1.063 194 V N 1.914 121.616 119.914 -0.353 0.000 2.599 194 V HA -0.018 4.101 4.120 -0.002 0.000 0.300 194 V C 1.030 176.952 176.094 -0.287 0.000 1.034 194 V CA 0.096 62.064 62.300 -0.553 0.000 1.115 194 V CB -0.430 30.893 31.823 -0.834 0.000 0.934 194 V HN 0.484 nan 8.190 nan 0.000 0.485 195 E N 3.384 123.441 120.200 -0.240 0.000 2.376 195 E HA 0.283 4.632 4.350 -0.002 0.000 0.266 195 E C 1.269 177.833 176.600 -0.060 0.000 1.009 195 E CA 0.975 57.305 56.400 -0.117 0.000 0.902 195 E CB 0.909 30.561 29.700 -0.080 0.000 0.972 195 E HN 1.017 nan 8.360 nan 0.000 0.439 196 G N 2.129 110.908 108.800 -0.035 0.000 2.179 196 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.260 196 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.260 196 G C 0.450 175.360 174.900 0.016 0.000 0.977 196 G CA 0.282 45.382 45.100 -0.001 0.000 0.641 196 G HN 0.775 nan 8.290 nan 0.000 0.533 197 A N 0.730 123.560 122.820 0.016 0.000 2.327 197 A HA 0.768 5.086 4.320 -0.002 0.000 0.283 197 A C -1.256 176.269 177.584 -0.098 0.000 1.127 197 A CA -0.883 51.176 52.037 0.037 0.000 0.810 197 A CB 0.475 19.574 19.000 0.164 0.000 1.066 197 A HN 0.206 nan 8.150 nan 0.000 0.492 198 P HA 0.334 nan 4.420 nan 0.000 0.272 198 P C -0.755 176.234 177.300 -0.518 0.000 1.230 198 P CA -0.323 62.530 63.100 -0.412 0.000 0.788 198 P CB 0.522 31.834 31.700 -0.647 0.000 0.949 199 V N 2.092 121.728 119.914 -0.464 0.000 2.439 199 V HA 0.273 4.392 4.120 -0.002 0.000 0.282 199 V C -0.457 175.317 176.094 -0.534 0.000 1.039 199 V CA -0.184 61.883 62.300 -0.389 0.000 0.913 199 V CB 0.159 31.862 31.823 -0.201 0.000 0.983 199 V HN 0.392 nan 8.190 nan 0.000 0.460 200 Y N 2.047 122.089 120.300 -0.430 0.000 2.509 200 Y HA 0.669 5.219 4.550 -0.001 0.000 0.341 200 Y C 0.234 175.860 175.900 -0.457 0.000 1.038 200 Y CA -0.675 57.068 58.100 -0.594 0.000 1.089 200 Y CB 1.909 39.594 38.460 -1.291 0.000 1.241 200 Y HN 0.582 nan 8.280 nan 0.000 0.468 201 c N 2.025 120.635 118.600 0.017 0.000 2.634 201 c HA 0.490 5.059 4.570 -0.002 0.000 0.313 201 c C -0.361 173.929 174.090 0.333 0.000 1.198 201 c CA -0.936 55.513 56.329 0.200 0.000 1.605 201 c CB 1.140 43.726 42.510 0.127 0.000 2.196 201 c HN 0.876 nan 8.230 nan 0.000 0.486 202 D N 0.581 121.239 120.400 0.430 0.000 2.478 202 D HA 0.734 5.373 4.640 -0.002 0.000 0.263 202 D C 0.029 176.385 176.300 0.094 0.000 1.153 202 D CA -0.152 53.983 54.000 0.224 0.000 1.038 202 D CB 1.485 42.403 40.800 0.197 0.000 1.120 202 D HN 0.787 nan 8.370 nan 0.000 0.564 203 G N -2.076 106.788 108.800 0.106 0.000 2.727 203 G HA2 0.593 4.552 3.960 -0.002 0.000 0.289 203 G HA3 0.593 4.552 3.960 -0.002 0.000 0.289 203 G C -1.374 173.662 174.900 0.227 0.000 1.418 203 G CA -0.519 44.708 45.100 0.211 0.000 0.818 203 G HN 0.632 nan 8.290 nan 0.000 0.486 204 A N -0.580 122.287 122.820 0.078 0.000 2.454 204 A HA 0.676 4.995 4.320 -0.002 0.000 0.260 204 A C 0.633 177.986 177.584 -0.384 0.000 1.106 204 A CA 0.548 52.401 52.037 -0.308 0.000 0.780 204 A CB 0.093 18.581 19.000 -0.853 0.000 1.044 204 A HN 1.951 nan 8.150 nan 0.000 0.498 205 A N 2.641 125.128 122.820 -0.555 0.000 2.292 205 A HA 0.776 5.095 4.320 -0.002 0.000 0.319 205 A C -0.653 176.484 177.584 -0.744 0.000 1.206 205 A CA -0.334 51.332 52.037 -0.619 0.000 0.835 205 A CB 0.153 18.750 19.000 -0.672 0.000 1.164 205 A HN 0.669 nan 8.150 nan 0.000 0.505 206 F N 0.385 120.197 119.950 -0.229 0.000 2.598 206 F HA 0.574 5.100 4.527 -0.002 0.000 0.327 206 F C 0.897 176.625 175.800 -0.121 0.000 1.057 206 F CA -0.771 57.147 58.000 -0.138 0.000 0.957 206 F CB 1.429 40.366 39.000 -0.105 0.000 1.278 206 F HN 0.545 nan 8.300 nan 0.000 0.484 207 R N 1.176 121.748 120.500 0.119 0.000 2.623 207 R HA 0.069 4.408 4.340 -0.002 0.000 0.271 207 R C 1.206 177.535 176.300 0.049 0.000 1.043 207 R CA -0.329 55.799 56.100 0.047 0.000 1.083 207 R CB 0.573 30.896 30.300 0.038 0.000 0.974 207 R HN 0.541 nan 8.270 nan 0.000 0.436 208 K N 1.870 122.281 120.400 0.017 0.000 2.089 208 K HA -0.169 4.150 4.320 -0.002 0.000 0.210 208 K C 1.787 178.394 176.600 0.011 0.000 1.048 208 K CA 2.034 58.329 56.287 0.014 0.000 0.926 208 K CB -0.440 32.063 32.500 0.006 0.000 0.714 208 K HN 0.859 nan 8.250 nan 0.000 0.448 209 G N 1.007 109.813 108.800 0.010 0.000 2.679 209 G HA2 -0.138 3.821 3.960 -0.002 0.000 0.212 209 G HA3 -0.138 3.821 3.960 -0.002 0.000 0.212 209 G C 0.473 175.375 174.900 0.004 0.000 1.137 209 G CA 0.231 45.334 45.100 0.005 0.000 0.787 209 G HN 0.193 nan 8.290 nan 0.000 0.534 210 D N 0.234 120.644 120.400 0.015 0.000 2.615 210 D HA 0.126 4.764 4.640 -0.002 0.000 0.236 210 D C 1.793 178.055 176.300 -0.064 0.000 1.233 210 D CA -0.036 53.965 54.000 0.002 0.000 0.829 210 D CB 0.573 41.413 40.800 0.067 0.000 1.024 210 D HN 0.537 nan 8.370 nan 0.000 0.490 211 E N 0.432 120.601 120.200 -0.052 0.000 2.153 211 E HA -0.150 4.198 4.350 -0.002 0.000 0.194 211 E C 1.856 178.387 176.600 -0.115 0.000 0.988 211 E CA 1.199 57.553 56.400 -0.077 0.000 0.811 211 E CB -0.229 29.452 29.700 -0.032 0.000 0.746 211 E HN 0.092 nan 8.360 nan 0.000 0.466 212 A N 0.995 123.761 122.820 -0.089 0.000 1.930 212 A HA -0.058 4.261 4.320 -0.002 0.000 0.217 212 A C 2.199 179.709 177.584 -0.123 0.000 1.175 212 A CA 1.379 53.367 52.037 -0.082 0.000 0.627 212 A CB -0.711 18.260 19.000 -0.049 0.000 0.815 212 A HN 0.332 nan 8.150 nan 0.000 0.443 213 L N -0.115 121.009 121.223 -0.165 0.000 2.017 213 L HA -0.131 4.208 4.340 -0.002 0.000 0.208 213 L C 2.425 178.991 176.870 -0.507 0.000 1.073 213 L CA 2.259 56.957 54.840 -0.237 0.000 0.745 213 L CB -0.668 41.288 42.059 -0.171 0.000 0.894 213 L HN 0.397 nan 8.230 nan 0.000 0.432 214 R N 0.074 120.113 120.500 -0.769 0.000 2.096 214 R HA -0.204 4.135 4.340 -0.002 0.000 0.240 214 R C 1.851 177.980 176.300 -0.284 0.000 1.139 214 R CA 2.193 57.784 56.100 -0.849 0.000 0.952 214 R CB -0.910 29.094 30.300 -0.493 0.000 0.854 214 R HN 0.474 nan 8.270 nan 0.000 0.436 215 D N 0.245 120.541 120.400 -0.174 0.000 2.104 215 D HA -0.142 4.497 4.640 -0.002 0.000 0.194 215 D C 1.783 178.048 176.300 -0.058 0.000 0.994 215 D CA 1.775 55.728 54.000 -0.078 0.000 0.830 215 D CB -0.382 40.380 40.800 -0.062 0.000 0.959 215 D HN 0.373 nan 8.370 nan 0.000 0.452 216 A N 0.365 123.141 122.820 -0.075 0.000 1.877 216 A HA -0.160 4.159 4.320 -0.002 0.000 0.216 216 A C 2.156 179.716 177.584 -0.041 0.000 1.186 216 A CA 1.079 53.087 52.037 -0.050 0.000 0.620 216 A CB -1.117 17.860 19.000 -0.038 0.000 0.822 216 A HN 0.243 nan 8.150 nan 0.000 0.443 217 F N 1.154 120.976 119.950 -0.213 0.000 2.120 217 F HA -0.243 4.282 4.527 -0.002 0.000 0.300 217 F C 1.768 177.496 175.800 -0.119 0.000 1.095 217 F CA 2.273 60.154 58.000 -0.199 0.000 1.249 217 F CB -0.134 38.738 39.000 -0.215 0.000 0.995 217 F HN 0.238 nan 8.300 nan 0.000 0.480 218 D N -0.297 120.173 120.400 0.117 0.000 2.178 218 D HA -0.129 4.510 4.640 -0.002 0.000 0.202 218 D C 2.501 178.764 176.300 -0.062 0.000 0.974 218 D CA 1.201 55.228 54.000 0.045 0.000 0.841 218 D CB -0.347 40.493 40.800 0.065 0.000 0.953 218 D HN 0.219 nan 8.370 nan 0.000 0.478 219 V N 1.508 121.381 119.914 -0.069 0.000 2.343 219 V HA -0.192 3.927 4.120 -0.002 0.000 0.247 219 V C 2.314 178.342 176.094 -0.110 0.000 1.051 219 V CA 1.483 63.738 62.300 -0.076 0.000 1.036 219 V CB -0.260 31.528 31.823 -0.058 0.000 0.654 219 V HN 0.155 nan 8.190 nan 0.000 0.451 220 E N -0.218 119.885 120.200 -0.162 0.000 2.072 220 E HA -0.161 4.188 4.350 -0.002 0.000 0.190 220 E C 2.126 178.588 176.600 -0.229 0.000 0.982 220 E CA 0.838 57.121 56.400 -0.196 0.000 0.803 220 E CB -0.579 28.971 29.700 -0.249 0.000 0.755 220 E HN 0.445 nan 8.360 nan 0.000 0.453 221 L N 1.425 122.459 121.223 -0.315 0.000 2.013 221 L HA -0.183 4.156 4.340 -0.002 0.000 0.212 221 L C 2.237 178.963 176.870 -0.240 0.000 1.073 221 L CA 2.276 56.940 54.840 -0.293 0.000 0.753 221 L CB -0.856 41.049 42.059 -0.257 0.000 0.890 221 L HN 0.079 nan 8.230 nan 0.000 0.432 222 A N -0.926 121.788 122.820 -0.177 0.000 1.933 222 A HA -0.228 4.091 4.320 -0.002 0.000 0.218 222 A C 2.321 179.839 177.584 -0.110 0.000 1.175 222 A CA 1.962 53.914 52.037 -0.141 0.000 0.628 222 A CB -0.503 18.440 19.000 -0.095 0.000 0.814 222 A HN 0.544 nan 8.150 nan 0.000 0.444 223 K N -0.992 119.351 120.400 -0.095 0.000 2.103 223 K HA -0.026 4.293 4.320 -0.002 0.000 0.204 223 K C 1.735 178.308 176.600 -0.045 0.000 1.052 223 K CA 0.920 57.170 56.287 -0.062 0.000 0.945 223 K CB -0.280 32.186 32.500 -0.056 0.000 0.722 223 K HN 0.292 nan 8.250 nan 0.000 0.443 224 L N 1.923 123.111 121.223 -0.058 0.000 2.046 224 L HA -0.166 4.173 4.340 -0.002 0.000 0.208 224 L C 1.970 178.873 176.870 0.055 0.000 1.077 224 L CA 1.769 56.614 54.840 0.009 0.000 0.747 224 L CB -0.410 41.664 42.059 0.025 0.000 0.896 224 L HN 0.052 nan 8.230 nan 0.000 0.432 225 K N -0.930 119.433 120.400 -0.063 0.000 2.057 225 K HA -0.227 4.092 4.320 -0.002 0.000 0.207 225 K C 2.054 178.660 176.600 0.012 0.000 1.049 225 K CA 1.407 57.657 56.287 -0.062 0.000 0.931 225 K CB -0.091 32.247 32.500 -0.271 0.000 0.714 225 K HN 0.126 nan 8.250 nan 0.000 0.440 226 E N 0.906 121.095 120.200 -0.018 0.000 2.077 226 E HA -0.144 4.205 4.350 -0.002 0.000 0.193 226 E C 1.835 178.445 176.600 0.016 0.000 0.989 226 E CA 1.872 58.269 56.400 -0.004 0.000 0.800 226 E CB -0.022 29.668 29.700 -0.018 0.000 0.746 226 E HN 0.280 nan 8.360 nan 0.000 0.452 227 S N -1.857 113.856 115.700 0.022 0.000 2.436 227 S HA 0.142 4.611 4.470 -0.002 0.000 0.228 227 S C 1.799 176.425 174.600 0.042 0.000 1.014 227 S CA 0.751 58.967 58.200 0.027 0.000 0.950 227 S CB 0.113 63.326 63.200 0.022 0.000 0.784 227 S HN 0.524 nan 8.310 nan 0.000 0.504 228 G N 0.874 109.716 108.800 0.070 0.000 2.195 228 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.224 228 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.224 228 G C 0.620 175.573 174.900 0.088 0.000 0.990 228 G CA 0.522 45.671 45.100 0.082 0.000 0.639 228 G HN 0.464 nan 8.290 nan 0.000 0.514 229 E N 0.063 120.317 120.200 0.089 0.000 2.153 229 E HA 0.018 4.367 4.350 -0.002 0.000 0.194 229 E C 1.842 178.514 176.600 0.121 0.000 0.988 229 E CA 1.636 58.085 56.400 0.081 0.000 0.811 229 E CB -0.382 29.355 29.700 0.063 0.000 0.746 229 E HN 0.624 nan 8.360 nan 0.000 0.466 230 F N 0.820 120.769 119.950 -0.000 0.000 2.065 230 F HA -0.221 4.304 4.527 -0.003 0.000 0.298 230 F C 2.062 177.878 175.800 0.027 0.000 1.112 230 F CA 1.982 59.984 58.000 0.004 0.000 1.212 230 F CB -0.914 38.084 39.000 -0.003 0.000 0.975 230 F HN 0.087 nan 8.300 nan 0.000 0.476 231 A N 0.390 123.186 122.820 -0.039 0.000 1.940 231 A HA -0.191 4.128 4.320 -0.002 0.000 0.219 231 A C 2.230 179.762 177.584 -0.086 0.000 1.176 231 A CA 1.680 53.647 52.037 -0.117 0.000 0.631 231 A CB -0.611 18.395 19.000 0.010 0.000 0.814 231 A HN 0.374 nan 8.150 nan 0.000 0.446 232 K N -0.430 119.950 120.400 -0.032 0.000 2.211 232 K HA 0.034 4.353 4.320 -0.002 0.000 0.203 232 K C 1.739 178.325 176.600 -0.024 0.000 1.050 232 K CA 1.056 57.331 56.287 -0.020 0.000 0.945 232 K CB -0.338 32.164 32.500 0.003 0.000 0.732 232 K HN 0.630 nan 8.250 nan 0.000 0.451 233 I N 0.900 121.453 120.570 -0.029 0.000 2.400 233 I HA -0.149 4.020 4.170 -0.002 0.000 0.248 233 I C 2.303 178.458 176.117 0.064 0.000 1.109 233 I CA 0.790 62.101 61.300 0.018 0.000 1.425 233 I CB -0.104 37.915 38.000 0.032 0.000 1.094 233 I HN 0.045 nan 8.210 nan 0.000 0.425 234 I N -1.938 118.590 120.570 -0.070 0.000 3.035 234 I HA 0.053 4.222 4.170 -0.002 0.000 0.271 234 I C 1.887 178.100 176.117 0.160 0.000 1.190 234 I CA 0.814 62.124 61.300 0.018 0.000 1.472 234 I CB -0.282 37.518 38.000 -0.333 0.000 1.116 234 I HN 0.078 nan 8.210 nan 0.000 0.443 235 E N 1.972 122.185 120.200 0.022 0.000 2.216 235 E HA -0.048 4.301 4.350 -0.002 0.000 0.192 235 E C -0.606 175.993 176.600 -0.002 0.000 0.988 235 E CA 0.704 57.119 56.400 0.025 0.000 0.834 235 E CB -0.939 28.751 29.700 -0.018 0.000 0.772 235 E HN 0.507 nan 8.360 nan 0.000 0.479 236 P HA -0.153 nan 4.420 nan 0.000 0.221 236 P C 0.462 177.632 177.300 -0.217 0.000 1.145 236 P CA 1.121 64.120 63.100 -0.169 0.000 0.795 236 P CB -0.077 31.460 31.700 -0.272 0.000 0.775 237 Y N -1.775 118.535 120.300 0.017 0.000 2.523 237 Y HA 0.290 4.839 4.550 -0.002 0.000 0.279 237 Y C 2.013 177.828 175.900 -0.142 0.000 1.139 237 Y CA 0.878 58.985 58.100 0.012 0.000 1.296 237 Y CB -0.279 38.283 38.460 0.169 0.000 1.045 237 Y HN 0.023 nan 8.280 nan 0.000 0.538 238 G N -1.198 107.595 108.800 -0.012 0.000 2.184 238 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.206 238 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.206 238 G C 0.067 174.827 174.900 -0.233 0.000 0.995 238 G CA -0.580 44.422 45.100 -0.163 0.000 0.651 238 G HN 0.147 nan 8.290 nan 0.000 0.511 239 F N 1.604 121.527 119.950 -0.046 0.000 2.406 239 F HA 0.608 5.133 4.527 -0.003 0.000 0.327 239 F C 1.167 176.934 175.800 -0.055 0.000 1.153 239 F CA 0.382 58.343 58.000 -0.065 0.000 1.218 239 F CB 1.535 40.471 39.000 -0.108 0.000 1.215 239 F HN 0.049 nan 8.300 nan 0.000 0.570 240 S N 1.335 117.144 115.700 0.181 0.000 2.422 240 S HA 0.544 5.013 4.470 -0.002 0.000 0.308 240 S C 0.650 175.321 174.600 0.118 0.000 1.097 240 S CA -0.355 57.908 58.200 0.105 0.000 1.099 240 S CB 0.981 64.233 63.200 0.086 0.000 0.976 240 S HN 0.766 nan 8.310 nan 0.000 0.471 241 A N 5.557 128.421 122.820 0.074 0.000 1.898 241 A HA -0.023 4.295 4.320 -0.002 0.000 0.216 241 A C 2.050 179.783 177.584 0.248 0.000 1.181 241 A CA 1.542 53.678 52.037 0.166 0.000 0.620 241 A CB -0.576 18.494 19.000 0.117 0.000 0.819 241 A HN 0.870 nan 8.150 nan 0.000 0.442 242 K N -0.190 120.297 120.400 0.145 0.000 2.063 242 K HA -0.133 4.186 4.320 -0.002 0.000 0.208 242 K C 2.141 178.804 176.600 0.103 0.000 1.048 242 K CA 1.287 57.640 56.287 0.110 0.000 0.928 242 K CB -0.353 32.189 32.500 0.070 0.000 0.713 242 K HN 0.370 nan 8.250 nan 0.000 0.442 243 A N 1.114 123.998 122.820 0.107 0.000 1.865 243 A HA -0.180 4.139 4.320 -0.002 0.000 0.217 243 A C 2.375 180.025 177.584 0.109 0.000 1.191 243 A CA 2.189 54.282 52.037 0.093 0.000 0.623 243 A CB -1.089 17.969 19.000 0.098 0.000 0.826 243 A HN 0.501 nan 8.150 nan 0.000 0.444 244 A N -0.800 122.124 122.820 0.173 0.000 1.908 244 A HA -0.132 4.187 4.320 -0.002 0.000 0.218 244 A C 2.227 179.870 177.584 0.099 0.000 1.181 244 A CA 1.925 54.069 52.037 0.179 0.000 0.627 244 A CB -0.541 18.666 19.000 0.344 0.000 0.818 244 A HN 0.548 nan 8.150 nan 0.000 0.445 245 M N -0.424 119.241 119.600 0.108 0.000 2.476 245 M HA -0.022 4.457 4.480 -0.002 0.000 0.262 245 M C 1.730 178.047 176.300 0.028 0.000 1.079 245 M CA 0.872 56.195 55.300 0.038 0.000 1.104 245 M CB 0.024 32.658 32.600 0.057 0.000 1.409 245 M HN 0.302 nan 8.290 nan 0.000 0.467 246 S N -0.619 115.106 115.700 0.041 0.000 2.562 246 S HA 0.028 4.497 4.470 -0.002 0.000 0.221 246 S C 0.866 175.474 174.600 0.014 0.000 0.975 246 S CA 0.409 58.624 58.200 0.025 0.000 0.918 246 S CB 0.037 63.253 63.200 0.027 0.000 0.772 246 S HN 0.497 nan 8.310 nan 0.000 0.531 247 T N 0.846 115.409 114.554 0.015 0.000 2.716 247 T HA 0.590 4.938 4.350 -0.002 0.000 0.286 247 T C -0.872 173.830 174.700 0.004 0.000 1.052 247 T CA -0.394 61.709 62.100 0.007 0.000 1.024 247 T CB 1.707 70.578 68.868 0.004 0.000 1.349 247 T HN 0.206 nan 8.240 nan 0.000 0.525 248 T N -1.248 113.307 114.554 0.002 0.000 2.887 248 T HA 0.464 4.813 4.350 -0.002 0.000 0.292 248 T C 1.028 175.731 174.700 0.004 0.000 1.087 248 T CA -0.821 61.280 62.100 0.003 0.000 1.009 248 T CB 1.725 70.596 68.868 0.004 0.000 1.203 248 T HN 0.669 nan 8.240 nan 0.000 0.518 249 R N 0.415 120.922 120.500 0.012 0.000 2.096 249 R HA -0.166 4.173 4.340 -0.002 0.000 0.240 249 R C 2.058 178.368 176.300 0.017 0.000 1.139 249 R CA 2.199 58.308 56.100 0.014 0.000 0.952 249 R CB -0.390 29.943 30.300 0.055 0.000 0.854 249 R HN 0.895 nan 8.270 nan 0.000 0.436 250 E N 0.331 120.545 120.200 0.024 0.000 2.110 250 E HA -0.205 4.144 4.350 -0.002 0.000 0.193 250 E C 1.794 178.402 176.600 0.014 0.000 0.988 250 E CA 1.323 57.738 56.400 0.024 0.000 0.804 250 E CB 0.141 29.854 29.700 0.022 0.000 0.745 250 E HN 0.357 nan 8.360 nan 0.000 0.458 251 K N 0.074 120.478 120.400 0.006 0.000 2.057 251 K HA -0.126 4.193 4.320 -0.002 0.000 0.207 251 K C 2.217 178.814 176.600 -0.005 0.000 1.049 251 K CA 1.182 57.468 56.287 -0.002 0.000 0.931 251 K CB -0.080 32.416 32.500 -0.006 0.000 0.714 251 K HN 0.189 nan 8.250 nan 0.000 0.440 252 L N 0.056 121.275 121.223 -0.008 0.000 2.217 252 L HA -0.130 4.209 4.340 -0.002 0.000 0.211 252 L C 2.175 179.048 176.870 0.005 0.000 1.107 252 L CA 0.499 55.332 54.840 -0.010 0.000 0.783 252 L CB -0.179 41.865 42.059 -0.024 0.000 0.919 252 L HN 0.241 nan 8.230 nan 0.000 0.442 253 c N 0.062 118.670 118.600 0.013 0.000 2.618 253 c HA 0.328 4.897 4.570 -0.002 0.000 0.264 253 c C 1.648 175.760 174.090 0.037 0.000 1.334 253 c CA -0.836 55.516 56.329 0.039 0.000 1.731 253 c CB -1.154 41.393 42.510 0.060 0.000 1.852 253 c HN 0.400 nan 8.230 nan 0.000 0.566 254 A N 0.906 123.739 122.820 0.023 0.000 2.425 254 A HA 0.538 4.857 4.320 -0.002 0.000 0.249 254 A C 0.626 178.220 177.584 0.017 0.000 1.084 254 A CA 0.297 52.345 52.037 0.018 0.000 0.781 254 A CB 0.180 19.185 19.000 0.008 0.000 1.019 254 A HN 0.622 nan 8.150 nan 0.000 0.490 255 A N 3.355 126.185 122.820 0.016 0.000 2.899 255 A HA 0.363 4.682 4.320 -0.002 0.000 0.287 255 A C 0.642 178.229 177.584 0.005 0.000 1.715 255 A CA 0.085 52.130 52.037 0.014 0.000 1.393 255 A CB -0.538 18.471 19.000 0.015 0.000 1.070 255 A HN 0.731 nan 8.150 nan 0.000 0.587 256 K N 0.000 120.400 120.400 -0.000 0.000 2.780 256 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 256 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 256 K CB 0.000 32.488 32.500 -0.019 0.000 1.064 256 K HN 0.000 nan 8.250 nan 0.000 0.543