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 1v0j_1_A DATA FIRST_RESID 4 DATA SEQUENCE MTARFDLFVV GSGFFGLTIA ERVATQLDKR VLVLERRPHI GGNAYSEAEP DATA SEQUENCE QTGIEVHKYG AHLFHTSNKR VWDYVRQFTD FTDYRHRVFA MHNGQAYQFP DATA SEQUENCE MGLGLVSQFF GKYFTPEQAR QLIAEQAAEI DTADXXXXEE KAISLIGRPL DATA SEQUENCE YEAFVKGYTA KQWQTDPKEL PAANITRLPV RYTFDNRYFS DTYEGLPTDG DATA SEQUENCE YTAWLQNMAA DHRIEVRLNT DWFDVRGQLR PGSPAAPVVY TGPLDRYFDY DATA SEQUENCE AEGRLGWRTL DFEVEVLPIG DFQGTAVMNY NDLDVPYTRI HEFRHFHPER DATA SEQUENCE DYPTDKTVIM REYSRFAEDD DEPYYPINTE ADRALLATYR ARAKSETASS DATA SEQUENCE KVLFGGRLGT YQYLDMHMAI ASALNMYDNV LAPHLRDGVP LL 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.302 176.300 0.004 0.000 1.140 4 M CA 0.000 55.305 55.300 0.008 0.000 0.988 4 M CB 0.000 32.610 32.600 0.016 0.000 1.302 5 T N 3.405 117.956 114.554 -0.005 0.000 2.853 5 T HA 0.467 4.812 4.350 -0.008 0.000 0.298 5 T C 0.294 174.981 174.700 -0.022 0.000 0.978 5 T CA 0.046 62.136 62.100 -0.017 0.000 1.152 5 T CB 0.566 69.419 68.868 -0.026 0.000 0.914 5 T HN 0.581 nan 8.240 nan 0.000 0.539 6 A N 3.090 125.892 122.820 -0.029 0.000 2.316 6 A HA 0.528 4.843 4.320 -0.008 0.000 0.284 6 A C 1.390 178.907 177.584 -0.113 0.000 1.115 6 A CA -0.635 51.382 52.037 -0.034 0.000 0.812 6 A CB 0.571 19.562 19.000 -0.014 0.000 1.064 6 A HN 0.822 nan 8.150 nan 0.000 0.489 7 R N 0.630 121.031 120.500 -0.165 0.000 2.112 7 R HA 0.237 4.572 4.340 -0.008 0.000 0.216 7 R C -0.794 175.041 176.300 -0.775 0.000 1.080 7 R CA 1.249 57.070 56.100 -0.465 0.000 0.996 7 R CB -0.101 29.919 30.300 -0.467 0.000 0.902 7 R HN 0.619 nan 8.270 nan 0.000 0.449 8 F N -0.870 119.018 119.950 -0.103 0.000 2.599 8 F HA 0.324 4.846 4.527 -0.008 0.000 0.311 8 F C 0.457 176.101 175.800 -0.260 0.000 1.076 8 F CA -1.016 56.846 58.000 -0.230 0.000 0.937 8 F CB 2.186 40.920 39.000 -0.444 0.000 1.282 8 F HN -0.173 nan 8.300 nan 0.000 0.460 9 D N 0.923 121.303 120.400 -0.034 0.000 2.327 9 D HA 0.158 4.793 4.640 -0.008 0.000 0.205 9 D C -0.158 176.081 176.300 -0.103 0.000 0.989 9 D CA 0.992 54.959 54.000 -0.055 0.000 0.873 9 D CB 1.322 42.107 40.800 -0.024 0.000 0.955 9 D HN 0.134 nan 8.370 nan 0.000 0.515 10 L N 0.227 121.315 121.223 -0.224 0.000 2.545 10 L HA 0.318 4.653 4.340 -0.008 0.000 0.258 10 L C -1.720 174.867 176.870 -0.472 0.000 0.942 10 L CA -0.524 54.171 54.840 -0.242 0.000 0.855 10 L CB 2.107 44.108 42.059 -0.097 0.000 1.374 10 L HN -0.273 nan 8.230 nan 0.000 0.411 11 F N 2.843 122.738 119.950 -0.092 0.000 2.480 11 F HA 0.666 5.188 4.527 -0.008 0.000 0.329 11 F C 0.059 175.678 175.800 -0.301 0.000 1.091 11 F CA -0.787 57.078 58.000 -0.224 0.000 0.972 11 F CB 2.113 40.952 39.000 -0.267 0.000 1.150 11 F HN -0.010 nan 8.300 nan 0.000 0.467 12 V N 3.383 123.218 119.914 -0.132 0.000 2.588 12 V HA 0.430 4.546 4.120 -0.008 0.000 0.304 12 V C -0.754 175.170 176.094 -0.282 0.000 1.042 12 V CA -0.879 61.303 62.300 -0.198 0.000 0.877 12 V CB 1.947 33.693 31.823 -0.128 0.000 0.996 12 V HN 0.492 nan 8.190 nan 0.000 0.425 13 V N 3.856 123.539 119.914 -0.384 0.000 2.311 13 V HA 0.880 4.995 4.120 -0.008 0.000 0.275 13 V C 0.566 176.462 176.094 -0.330 0.000 1.022 13 V CA 0.342 62.395 62.300 -0.413 0.000 0.830 13 V CB 0.647 32.115 31.823 -0.591 0.000 1.012 13 V HN 1.351 nan 8.190 nan 0.000 0.452 14 G N 3.871 112.527 108.800 -0.240 0.000 3.067 14 G HA2 -0.036 3.919 3.960 -0.008 0.000 0.686 14 G HA3 -0.036 3.919 3.960 -0.008 0.000 0.686 14 G C -0.088 174.711 174.900 -0.168 0.000 1.119 14 G CA -0.285 44.688 45.100 -0.211 0.000 0.790 14 G HN 1.292 nan 8.290 nan 0.000 0.605 15 S N 1.320 116.922 115.700 -0.163 0.000 2.506 15 S HA 0.619 5.084 4.470 -0.008 0.000 0.245 15 S C 1.231 175.716 174.600 -0.192 0.000 1.088 15 S CA 0.595 58.697 58.200 -0.163 0.000 1.099 15 S CB 0.639 63.746 63.200 -0.156 0.000 0.805 15 S HN 1.877 nan 8.310 nan 0.000 0.461 16 G N 0.492 109.196 108.800 -0.161 0.000 2.588 16 G HA2 0.457 4.412 3.960 -0.008 0.000 0.278 16 G HA3 0.457 4.412 3.960 -0.008 0.000 0.278 16 G C 0.264 175.081 174.900 -0.138 0.000 1.307 16 G CA -0.881 44.121 45.100 -0.163 0.000 1.016 16 G HN 0.332 nan 8.290 nan 0.000 0.503 17 F N -1.242 118.663 119.950 -0.074 0.000 2.161 17 F HA -0.048 4.475 4.527 -0.007 0.000 0.300 17 F C 2.199 177.992 175.800 -0.013 0.000 1.089 17 F CA 1.359 59.312 58.000 -0.079 0.000 1.282 17 F CB -0.135 38.828 39.000 -0.062 0.000 1.010 17 F HN 0.438 nan 8.300 nan 0.000 0.485 18 F N 0.519 120.526 119.950 0.096 0.000 2.102 18 F HA -0.126 4.396 4.527 -0.009 0.000 0.298 18 F C 2.375 178.161 175.800 -0.024 0.000 1.105 18 F CA 1.823 59.840 58.000 0.028 0.000 1.239 18 F CB -0.807 38.187 39.000 -0.011 0.000 0.991 18 F HN -0.093 nan 8.300 nan 0.000 0.474 19 G N 0.217 109.137 108.800 0.200 0.000 2.394 19 G HA2 -0.150 3.805 3.960 -0.008 0.000 0.215 19 G HA3 -0.150 3.805 3.960 -0.008 0.000 0.215 19 G C 1.689 176.556 174.900 -0.056 0.000 1.165 19 G CA 0.767 45.910 45.100 0.073 0.000 0.784 19 G HN 0.387 nan 8.290 nan 0.000 0.535 20 L N 0.718 121.885 121.223 -0.093 0.000 2.131 20 L HA -0.090 4.245 4.340 -0.008 0.000 0.210 20 L C 3.147 179.949 176.870 -0.113 0.000 1.092 20 L CA 1.397 56.154 54.840 -0.137 0.000 0.759 20 L CB -0.789 41.138 42.059 -0.222 0.000 0.903 20 L HN 0.192 nan 8.230 nan 0.000 0.435 21 T N 0.316 114.827 114.554 -0.071 0.000 2.643 21 T HA -0.173 4.173 4.350 -0.008 0.000 0.264 21 T C 1.983 176.583 174.700 -0.166 0.000 1.045 21 T CA 1.218 63.281 62.100 -0.061 0.000 1.155 21 T CB -0.129 68.680 68.868 -0.099 0.000 0.863 21 T HN 0.048 nan 8.240 nan 0.000 0.420 22 I N 1.932 122.365 120.570 -0.229 0.000 2.113 22 I HA -0.272 3.893 4.170 -0.008 0.000 0.242 22 I C 2.878 178.929 176.117 -0.109 0.000 1.057 22 I CA 1.802 63.003 61.300 -0.165 0.000 1.314 22 I CB -1.677 36.257 38.000 -0.111 0.000 1.022 22 I HN 0.237 nan 8.210 nan 0.000 0.408 23 A N -0.047 122.714 122.820 -0.099 0.000 1.855 23 A HA -0.218 4.097 4.320 -0.008 0.000 0.215 23 A C 2.360 179.896 177.584 -0.080 0.000 1.191 23 A CA 1.693 53.679 52.037 -0.085 0.000 0.613 23 A CB -0.657 18.287 19.000 -0.094 0.000 0.829 23 A HN 0.468 nan 8.150 nan 0.000 0.442 24 E N 0.088 120.240 120.200 -0.081 0.000 2.058 24 E HA -0.229 4.116 4.350 -0.008 0.000 0.194 24 E C 2.188 178.760 176.600 -0.046 0.000 0.997 24 E CA 1.139 57.517 56.400 -0.036 0.000 0.801 24 E CB -0.255 29.434 29.700 -0.019 0.000 0.746 24 E HN 0.401 nan 8.360 nan 0.000 0.450 25 R N 0.211 120.609 120.500 -0.169 0.000 2.081 25 R HA -0.076 4.259 4.340 -0.008 0.000 0.235 25 R C 2.557 178.679 176.300 -0.296 0.000 1.131 25 R CA 1.010 56.849 56.100 -0.435 0.000 0.960 25 R CB -1.033 28.609 30.300 -1.097 0.000 0.856 25 R HN 0.168 nan 8.270 nan 0.000 0.436 26 V N 1.226 121.067 119.914 -0.120 0.000 2.358 26 V HA -0.188 3.927 4.120 -0.008 0.000 0.246 26 V C 2.552 178.660 176.094 0.022 0.000 1.047 26 V CA 1.779 64.117 62.300 0.063 0.000 1.035 26 V CB -0.815 31.057 31.823 0.082 0.000 0.658 26 V HN 0.317 nan 8.190 nan 0.000 0.452 27 A N -0.893 121.915 122.820 -0.021 0.000 1.877 27 A HA -0.227 4.089 4.320 -0.008 0.000 0.216 27 A C 2.419 179.991 177.584 -0.021 0.000 1.186 27 A CA 2.661 54.677 52.037 -0.035 0.000 0.620 27 A CB -0.858 18.108 19.000 -0.057 0.000 0.822 27 A HN 0.460 nan 8.150 nan 0.000 0.443 28 T N -1.089 113.463 114.554 -0.004 0.000 2.894 28 T HA -0.032 4.313 4.350 -0.008 0.000 0.258 28 T C 2.110 176.830 174.700 0.033 0.000 1.043 28 T CA 1.289 63.402 62.100 0.021 0.000 1.141 28 T CB -0.089 68.809 68.868 0.050 0.000 0.873 28 T HN 0.420 nan 8.240 nan 0.000 0.449 29 Q N 0.087 119.908 119.800 0.034 0.000 2.250 29 Q HA 0.216 4.552 4.340 -0.008 0.000 0.200 29 Q C 1.549 177.610 176.000 0.101 0.000 0.941 29 Q CA 0.672 56.520 55.803 0.075 0.000 0.872 29 Q CB -0.019 28.778 28.738 0.098 0.000 0.965 29 Q HN 0.351 nan 8.270 nan 0.000 0.480 30 L N 0.518 121.803 121.223 0.104 0.000 2.590 30 L HA 0.113 4.448 4.340 -0.008 0.000 0.227 30 L C -0.116 176.782 176.870 0.047 0.000 1.099 30 L CA 0.453 55.346 54.840 0.089 0.000 0.872 30 L CB -0.149 41.981 42.059 0.119 0.000 1.088 30 L HN 0.150 nan 8.230 nan 0.000 0.479 31 D N 0.525 120.944 120.400 0.032 0.000 2.737 31 D HA -0.181 4.454 4.640 -0.008 0.000 0.243 31 D C -0.163 176.135 176.300 -0.003 0.000 1.109 31 D CA 0.494 54.501 54.000 0.012 0.000 0.702 31 D CB -0.297 40.516 40.800 0.021 0.000 1.068 31 D HN 0.044 nan 8.370 nan 0.000 0.432 32 K N 0.753 121.147 120.400 -0.010 0.000 2.267 32 K HA 0.542 4.857 4.320 -0.008 0.000 0.246 32 K C 0.389 176.970 176.600 -0.033 0.000 0.954 32 K CA -0.780 55.499 56.287 -0.014 0.000 0.824 32 K CB 1.187 33.690 32.500 0.004 0.000 1.167 32 K HN 0.117 nan 8.250 nan 0.000 0.431 33 R N 0.794 121.282 120.500 -0.021 0.000 2.234 33 R HA 0.351 4.687 4.340 -0.008 0.000 0.324 33 R C -0.305 176.028 176.300 0.056 0.000 1.054 33 R CA -0.501 55.607 56.100 0.014 0.000 0.912 33 R CB 0.678 30.990 30.300 0.020 0.000 1.030 33 R HN 0.171 nan 8.270 nan 0.000 0.455 34 V N 4.848 124.776 119.914 0.024 0.000 2.495 34 V HA 0.309 4.425 4.120 -0.008 0.000 0.298 34 V C -0.692 175.330 176.094 -0.121 0.000 1.031 34 V CA -0.959 61.305 62.300 -0.061 0.000 0.871 34 V CB 1.736 33.513 31.823 -0.077 0.000 0.988 34 V HN 0.487 nan 8.190 nan 0.000 0.432 35 L N 6.159 127.185 121.223 -0.328 0.000 2.287 35 L HA 0.620 4.955 4.340 -0.008 0.000 0.287 35 L C -0.397 176.357 176.870 -0.193 0.000 1.022 35 L CA 0.070 54.669 54.840 -0.401 0.000 0.814 35 L CB 1.619 43.153 42.059 -0.875 0.000 1.217 35 L HN 0.473 nan 8.230 nan 0.000 0.420 36 V N 6.758 126.585 119.914 -0.145 0.000 2.350 36 V HA 0.343 4.458 4.120 -0.008 0.000 0.276 36 V C -0.057 175.977 176.094 -0.100 0.000 1.028 36 V CA -0.485 61.742 62.300 -0.122 0.000 0.860 36 V CB 1.095 32.848 31.823 -0.116 0.000 0.990 36 V HN 0.542 nan 8.190 nan 0.000 0.453 37 L N 4.719 125.886 121.223 -0.093 0.000 2.264 37 L HA 0.608 4.943 4.340 -0.008 0.000 0.289 37 L C -0.002 176.814 176.870 -0.090 0.000 1.044 37 L CA -0.054 54.753 54.840 -0.055 0.000 0.807 37 L CB 1.084 43.169 42.059 0.044 0.000 1.192 37 L HN 0.605 nan 8.230 nan 0.000 0.425 38 E N 2.319 122.465 120.200 -0.090 0.000 2.191 38 E HA 0.305 4.650 4.350 -0.008 0.000 0.263 38 E C 0.637 177.169 176.600 -0.112 0.000 0.881 38 E CA -0.714 55.614 56.400 -0.120 0.000 0.757 38 E CB 1.122 30.738 29.700 -0.140 0.000 1.147 38 E HN 0.515 nan 8.360 nan 0.000 0.414 39 R N 3.436 123.870 120.500 -0.109 0.000 2.189 39 R HA 0.167 4.502 4.340 -0.008 0.000 0.218 39 R C 0.405 176.619 176.300 -0.143 0.000 1.074 39 R CA 0.311 56.355 56.100 -0.094 0.000 0.991 39 R CB 0.049 30.317 30.300 -0.053 0.000 0.883 39 R HN 0.230 nan 8.270 nan 0.000 0.457 40 R N 1.046 121.413 120.500 -0.221 0.000 2.637 40 R HA 0.127 4.462 4.340 -0.008 0.000 0.269 40 R C -1.807 174.259 176.300 -0.389 0.000 1.089 40 R CA -1.900 53.990 56.100 -0.350 0.000 1.177 40 R CB 0.253 30.238 30.300 -0.527 0.000 1.091 40 R HN 0.003 nan 8.270 nan 0.000 0.540 41 P HA -0.039 nan 4.420 nan 0.000 0.242 41 P C -0.917 176.199 177.300 -0.307 0.000 1.197 41 P CA 1.064 63.977 63.100 -0.311 0.000 0.765 41 P CB 0.083 31.670 31.700 -0.189 0.000 0.936 42 H N -1.808 117.110 119.070 -0.254 0.000 3.016 42 H HA 0.418 4.969 4.556 -0.008 0.000 0.362 42 H C -0.107 175.055 175.328 -0.276 0.000 1.233 42 H CA -1.426 54.423 56.048 -0.332 0.000 1.124 42 H CB 1.075 30.361 29.762 -0.793 0.000 1.850 42 H HN -0.186 nan 8.280 nan 0.000 0.549 43 I N -1.630 118.926 120.570 -0.023 0.000 3.021 43 I HA 0.568 4.733 4.170 -0.008 0.000 0.303 43 I C 1.169 177.288 176.117 0.003 0.000 1.044 43 I CA 0.258 61.528 61.300 -0.050 0.000 1.266 43 I CB 0.844 38.796 38.000 -0.079 0.000 1.447 43 I HN 0.973 nan 8.210 nan 0.000 0.593 44 G N 0.884 109.614 108.800 -0.117 0.000 2.211 44 G HA2 0.064 4.019 3.960 -0.008 0.000 0.201 44 G HA3 0.064 4.019 3.960 -0.008 0.000 0.201 44 G C 0.838 175.613 174.900 -0.207 0.000 0.997 44 G CA -0.019 44.959 45.100 -0.204 0.000 0.652 44 G HN 1.914 nan 8.290 nan 0.000 0.500 45 G N 1.036 109.745 108.800 -0.151 0.000 2.652 45 G HA2 -0.403 3.552 3.960 -0.008 0.000 0.318 45 G HA3 -0.403 3.552 3.960 -0.008 0.000 0.318 45 G C 0.843 175.600 174.900 -0.238 0.000 1.295 45 G CA 1.081 46.067 45.100 -0.191 0.000 0.999 45 G HN 1.062 nan 8.290 nan 0.000 0.548 46 N N 1.424 119.976 118.700 -0.246 0.000 2.515 46 N HA 0.239 4.974 4.740 -0.008 0.000 0.185 46 N C 1.928 177.299 175.510 -0.232 0.000 1.109 46 N CA 1.265 54.166 53.050 -0.249 0.000 0.903 46 N CB -0.186 38.316 38.487 0.025 0.000 0.969 46 N HN 0.844 nan 8.380 nan 0.000 0.450 47 A N -0.430 122.188 122.820 -0.335 0.000 2.278 47 A HA 0.018 4.333 4.320 -0.008 0.000 0.212 47 A C 0.294 177.577 177.584 -0.501 0.000 1.213 47 A CA -0.416 51.175 52.037 -0.743 0.000 0.840 47 A CB -0.562 18.231 19.000 -0.346 0.000 0.866 47 A HN 0.301 nan 8.150 nan 0.000 0.489 48 Y N 2.137 122.249 120.300 -0.314 0.000 2.511 48 Y HA 0.347 4.892 4.550 -0.008 0.000 0.332 48 Y C 0.548 176.308 175.900 -0.233 0.000 1.177 48 Y CA 0.130 58.094 58.100 -0.228 0.000 1.422 48 Y CB 0.548 38.893 38.460 -0.192 0.000 1.271 48 Y HN 0.241 nan 8.280 nan 0.000 0.550 49 S N 4.966 120.100 115.700 -0.943 0.000 2.599 49 S HA 0.687 5.152 4.470 -0.008 0.000 0.287 49 S C -1.231 172.815 174.600 -0.922 0.000 1.105 49 S CA -0.999 56.787 58.200 -0.690 0.000 0.899 49 S CB 2.377 65.460 63.200 -0.195 0.000 1.100 49 S HN 0.808 nan 8.310 nan 0.000 0.482 50 E N -0.024 119.853 120.200 -0.538 0.000 2.352 50 E HA 0.543 4.888 4.350 -0.008 0.000 0.280 50 E C -1.101 175.361 176.600 -0.230 0.000 0.930 50 E CA -0.998 55.175 56.400 -0.377 0.000 0.765 50 E CB 2.124 31.657 29.700 -0.278 0.000 1.219 50 E HN 1.022 nan 8.360 nan 0.000 0.434 51 A N 3.385 126.112 122.820 -0.155 0.000 2.492 51 A HA 0.072 4.388 4.320 -0.008 0.000 0.254 51 A C 0.274 177.791 177.584 -0.111 0.000 1.091 51 A CA 0.092 52.059 52.037 -0.115 0.000 0.768 51 A CB 0.400 19.358 19.000 -0.071 0.000 1.028 51 A HN 0.500 nan 8.150 nan 0.000 0.498 52 E N 4.650 124.773 120.200 -0.128 0.000 2.344 52 E HA 0.099 4.444 4.350 -0.008 0.000 0.270 52 E C -1.465 175.089 176.600 -0.077 0.000 1.021 52 E CA -1.785 54.551 56.400 -0.106 0.000 0.887 52 E CB 0.916 30.543 29.700 -0.121 0.000 0.997 52 E HN 0.458 nan 8.360 nan 0.000 0.429 53 P HA -0.186 nan 4.420 nan 0.000 0.215 53 P C 0.914 178.193 177.300 -0.035 0.000 1.157 53 P CA 1.402 64.480 63.100 -0.038 0.000 0.868 53 P CB 0.297 31.981 31.700 -0.027 0.000 0.788 54 Q N -0.434 119.343 119.800 -0.038 0.000 2.084 54 Q HA -0.097 4.238 4.340 -0.008 0.000 0.202 54 Q C 2.177 178.154 176.000 -0.038 0.000 0.978 54 Q CA 2.337 58.121 55.803 -0.032 0.000 0.844 54 Q CB -0.657 28.063 28.738 -0.030 0.000 0.898 54 Q HN 0.423 nan 8.270 nan 0.000 0.426 55 T N -4.827 109.690 114.554 -0.062 0.000 3.015 55 T HA 0.303 4.648 4.350 -0.008 0.000 0.250 55 T C 1.452 176.102 174.700 -0.085 0.000 1.057 55 T CA 0.500 62.552 62.100 -0.080 0.000 1.066 55 T CB 0.700 69.490 68.868 -0.130 0.000 0.959 55 T HN 0.422 nan 8.240 nan 0.000 0.488 56 G N 1.765 110.517 108.800 -0.080 0.000 2.184 56 G HA2 -0.226 3.729 3.960 -0.008 0.000 0.264 56 G HA3 -0.226 3.729 3.960 -0.008 0.000 0.264 56 G C 0.074 174.914 174.900 -0.101 0.000 0.975 56 G CA 0.183 45.251 45.100 -0.053 0.000 0.642 56 G HN 0.681 nan 8.290 nan 0.000 0.536 57 I N 1.161 121.564 120.570 -0.279 0.000 2.556 57 I HA 0.201 4.366 4.170 -0.008 0.000 0.284 57 I C 0.916 176.901 176.117 -0.220 0.000 1.114 57 I CA -0.182 60.820 61.300 -0.495 0.000 1.418 57 I CB 0.988 38.593 38.000 -0.658 0.000 1.394 57 I HN 0.234 nan 8.210 nan 0.000 0.552 58 E N 5.646 125.801 120.200 -0.076 0.000 2.299 58 E HA 0.245 4.590 4.350 -0.008 0.000 0.272 58 E C -1.241 175.210 176.600 -0.247 0.000 1.043 58 E CA -0.336 56.012 56.400 -0.087 0.000 0.895 58 E CB 0.901 30.602 29.700 0.003 0.000 1.011 58 E HN 0.333 nan 8.360 nan 0.000 0.432 59 V N 5.591 125.246 119.914 -0.431 0.000 2.459 59 V HA 0.137 4.252 4.120 -0.008 0.000 0.295 59 V C -0.652 175.061 176.094 -0.635 0.000 1.029 59 V CA -0.896 60.847 62.300 -0.928 0.000 0.874 59 V CB 1.416 32.848 31.823 -0.652 0.000 0.985 59 V HN 0.690 nan 8.190 nan 0.000 0.438 60 H N 4.250 122.789 119.070 -0.885 0.000 3.015 60 H HA 0.175 4.726 4.556 -0.008 0.000 0.268 60 H C 0.966 176.037 175.328 -0.429 0.000 1.113 60 H CA -0.142 55.659 56.048 -0.411 0.000 1.479 60 H CB 0.587 30.306 29.762 -0.073 0.000 1.493 60 H HN 0.601 nan 8.280 nan 0.000 0.486 61 K N 2.920 123.124 120.400 -0.326 0.000 2.147 61 K HA -0.115 4.200 4.320 -0.008 0.000 0.205 61 K C -0.228 175.883 176.600 -0.815 0.000 1.049 61 K CA 1.269 57.248 56.287 -0.514 0.000 0.936 61 K CB 0.293 32.490 32.500 -0.504 0.000 0.722 61 K HN 0.502 nan 8.250 nan 0.000 0.446 62 Y N -0.072 119.982 120.300 -0.410 0.000 2.699 62 Y HA 0.358 4.903 4.550 -0.008 0.000 0.282 62 Y C 0.206 175.766 175.900 -0.568 0.000 1.058 62 Y CA -0.152 57.593 58.100 -0.593 0.000 1.194 62 Y CB 1.301 39.731 38.460 -0.050 0.000 1.193 62 Y HN 0.189 nan 8.280 nan 0.000 0.562 63 G N 0.403 108.885 108.800 -0.530 0.000 2.515 63 G HA2 0.219 4.174 3.960 -0.008 0.000 0.686 63 G HA3 0.219 4.174 3.960 -0.008 0.000 0.686 63 G C -0.644 174.406 174.900 0.250 0.000 1.274 63 G CA -0.874 44.209 45.100 -0.030 0.000 0.874 63 G HN 0.541 nan 8.290 nan 0.000 0.631 64 A N 1.382 124.215 122.820 0.021 0.000 2.520 64 A HA 0.552 4.867 4.320 -0.008 0.000 0.245 64 A C 0.330 178.103 177.584 0.316 0.000 1.072 64 A CA 0.388 52.588 52.037 0.272 0.000 0.761 64 A CB -0.027 19.033 19.000 0.099 0.000 1.004 64 A HN 0.858 nan 8.150 nan 0.000 0.499 65 H N 3.295 122.497 119.070 0.219 0.000 2.638 65 H HA 0.337 4.889 4.556 -0.007 0.000 0.317 65 H C -1.217 174.129 175.328 0.030 0.000 1.006 65 H CA -0.658 55.334 56.048 -0.095 0.000 1.222 65 H CB 1.243 30.608 29.762 -0.663 0.000 1.419 65 H HN 0.370 nan 8.280 nan 0.000 0.489 66 L N 4.866 126.202 121.223 0.187 0.000 2.319 66 L HA 0.237 4.573 4.340 -0.008 0.000 0.281 66 L C -0.201 176.857 176.870 0.313 0.000 1.005 66 L CA -0.651 54.343 54.840 0.256 0.000 0.828 66 L CB 0.680 42.862 42.059 0.205 0.000 1.227 66 L HN 0.450 nan 8.230 nan 0.000 0.415 67 F N 5.339 125.487 119.950 0.330 0.000 2.410 67 F HA 0.483 5.006 4.527 -0.007 0.000 0.348 67 F C 0.339 176.162 175.800 0.039 0.000 1.106 67 F CA 0.097 58.237 58.000 0.233 0.000 1.163 67 F CB 0.310 39.613 39.000 0.505 0.000 1.129 67 F HN 0.604 nan 8.300 nan 0.000 0.516 68 H N 2.409 120.826 119.070 -1.088 0.000 3.085 68 H HA 0.488 5.039 4.556 -0.008 0.000 0.356 68 H C -1.725 172.815 175.328 -1.313 0.000 1.178 68 H CA -0.917 54.564 56.048 -0.945 0.000 1.214 68 H CB 1.556 30.850 29.762 -0.779 0.000 1.881 68 H HN 0.621 nan 8.280 nan 0.000 0.538 69 T N 0.709 114.808 114.554 -0.759 0.000 2.885 69 T HA 0.329 4.674 4.350 -0.008 0.000 0.322 69 T C -0.208 174.377 174.700 -0.192 0.000 1.387 69 T CA -0.286 61.498 62.100 -0.527 0.000 1.041 69 T CB 1.632 70.353 68.868 -0.245 0.000 1.287 69 T HN 0.604 nan 8.240 nan 0.000 0.491 70 S N 2.114 117.771 115.700 -0.071 0.000 2.539 70 S HA 0.228 4.693 4.470 -0.008 0.000 0.221 70 S C 0.433 175.097 174.600 0.106 0.000 0.987 70 S CA -0.401 57.768 58.200 -0.053 0.000 0.929 70 S CB -0.058 63.106 63.200 -0.060 0.000 0.832 70 S HN 0.606 nan 8.310 nan 0.000 0.492 71 N N 2.184 120.990 118.700 0.176 0.000 2.500 71 N HA 0.172 4.908 4.740 -0.008 0.000 0.236 71 N C 0.730 176.403 175.510 0.272 0.000 1.022 71 N CA -0.038 53.131 53.050 0.200 0.000 0.935 71 N CB 1.117 39.711 38.487 0.178 0.000 1.147 71 N HN -0.105 nan 8.380 nan 0.000 0.512 72 K N 3.563 124.131 120.400 0.280 0.000 2.113 72 K HA -0.126 4.189 4.320 -0.008 0.000 0.208 72 K C 1.805 178.523 176.600 0.198 0.000 1.047 72 K CA 1.411 57.855 56.287 0.261 0.000 0.928 72 K CB -0.070 32.572 32.500 0.237 0.000 0.716 72 K HN 0.556 nan 8.250 nan 0.000 0.446 73 R N -0.270 120.332 120.500 0.169 0.000 2.083 73 R HA -0.125 4.210 4.340 -0.008 0.000 0.237 73 R C 1.933 178.352 176.300 0.198 0.000 1.137 73 R CA 1.820 58.007 56.100 0.146 0.000 0.951 73 R CB -0.317 30.048 30.300 0.109 0.000 0.851 73 R HN 0.108 nan 8.270 nan 0.000 0.434 74 V N 0.175 120.235 119.914 0.243 0.000 2.307 74 V HA -0.273 3.843 4.120 -0.008 0.000 0.245 74 V C 2.090 178.423 176.094 0.400 0.000 1.045 74 V CA 1.949 64.455 62.300 0.343 0.000 1.024 74 V CB -0.801 31.229 31.823 0.346 0.000 0.651 74 V HN 0.550 nan 8.190 nan 0.000 0.449 75 W N 1.108 122.460 121.300 0.087 0.000 2.335 75 W HA -0.235 4.422 4.660 -0.005 0.000 0.311 75 W C 2.218 178.668 176.519 -0.115 0.000 1.213 75 W CA 1.938 59.223 57.345 -0.101 0.000 1.274 75 W CB -0.156 29.033 29.460 -0.452 0.000 1.148 75 W HN 0.344 nan 8.180 nan 0.000 0.498 76 D N -0.414 119.959 120.400 -0.045 0.000 2.092 76 D HA -0.261 4.374 4.640 -0.008 0.000 0.193 76 D C 1.692 177.948 176.300 -0.074 0.000 0.994 76 D CA 1.899 55.825 54.000 -0.122 0.000 0.828 76 D CB -1.158 39.638 40.800 -0.007 0.000 0.963 76 D HN 0.229 nan 8.370 nan 0.000 0.450 77 Y N 1.615 121.898 120.300 -0.028 0.000 2.128 77 Y HA -0.248 4.297 4.550 -0.008 0.000 0.284 77 Y C 2.259 178.217 175.900 0.097 0.000 1.154 77 Y CA 1.890 60.016 58.100 0.044 0.000 1.149 77 Y CB -0.512 38.033 38.460 0.141 0.000 0.976 77 Y HN -0.040 nan 8.280 nan 0.000 0.505 78 V N -0.931 118.999 119.914 0.027 0.000 2.515 78 V HA -0.177 3.939 4.120 -0.008 0.000 0.250 78 V C 2.055 177.973 176.094 -0.294 0.000 1.058 78 V CA 1.976 64.265 62.300 -0.017 0.000 1.064 78 V CB -0.795 31.060 31.823 0.053 0.000 0.675 78 V HN 0.260 nan 8.190 nan 0.000 0.461 79 R N 0.243 120.503 120.500 -0.399 0.000 2.339 79 R HA 0.063 4.398 4.340 -0.008 0.000 0.199 79 R C 2.278 178.285 176.300 -0.489 0.000 1.018 79 R CA 0.868 56.682 56.100 -0.476 0.000 1.036 79 R CB -0.354 29.596 30.300 -0.583 0.000 0.899 79 R HN 0.689 nan 8.270 nan 0.000 0.473 80 Q N -1.215 118.211 119.800 -0.624 0.000 2.378 80 Q HA -0.033 4.302 4.340 -0.008 0.000 0.205 80 Q C 0.559 176.002 176.000 -0.928 0.000 0.954 80 Q CA 0.967 56.268 55.803 -0.837 0.000 0.901 80 Q CB 0.317 28.346 28.738 -1.182 0.000 0.981 80 Q HN 0.391 nan 8.270 nan 0.000 0.483 81 F N -1.417 118.335 119.950 -0.330 0.000 2.752 81 F HA 0.253 4.774 4.527 -0.008 0.000 0.310 81 F C 0.755 176.336 175.800 -0.365 0.000 1.097 81 F CA -0.117 57.732 58.000 -0.252 0.000 1.238 81 F CB 1.377 40.333 39.000 -0.073 0.000 1.061 81 F HN -0.226 nan 8.300 nan 0.000 0.591 82 T N -0.708 113.565 114.554 -0.468 0.000 2.840 82 T HA 0.264 4.609 4.350 -0.008 0.000 0.317 82 T C -1.728 172.576 174.700 -0.660 0.000 1.401 82 T CA -0.740 60.977 62.100 -0.639 0.000 1.028 82 T CB 1.309 69.534 68.868 -1.072 0.000 1.317 82 T HN -0.258 nan 8.240 nan 0.000 0.495 83 D N 1.218 121.291 120.400 -0.545 0.000 2.348 83 D HA 0.555 5.190 4.640 -0.008 0.000 0.249 83 D C -0.607 175.305 176.300 -0.647 0.000 1.110 83 D CA 0.126 53.866 54.000 -0.433 0.000 0.967 83 D CB 0.550 41.207 40.800 -0.238 0.000 1.139 83 D HN 0.321 nan 8.370 nan 0.000 0.466 84 F N -0.263 119.564 119.950 -0.206 0.000 2.508 84 F HA 0.283 4.806 4.527 -0.006 0.000 0.325 84 F C 1.154 176.993 175.800 0.065 0.000 1.090 84 F CA -0.696 57.275 58.000 -0.048 0.000 0.945 84 F CB 1.791 40.847 39.000 0.094 0.000 1.156 84 F HN -0.036 nan 8.300 nan 0.000 0.463 85 T N 0.544 115.265 114.554 0.279 0.000 2.828 85 T HA 0.060 4.405 4.350 -0.008 0.000 0.290 85 T C 0.353 175.245 174.700 0.320 0.000 1.019 85 T CA -0.116 62.137 62.100 0.254 0.000 1.031 85 T CB 0.504 69.504 68.868 0.220 0.000 1.001 85 T HN 0.490 nan 8.240 nan 0.000 0.531 86 D N 0.239 120.798 120.400 0.264 0.000 2.328 86 D HA 0.101 4.737 4.640 -0.008 0.000 0.221 86 D C -0.099 176.353 176.300 0.253 0.000 1.072 86 D CA 0.011 54.155 54.000 0.239 0.000 0.850 86 D CB -0.396 40.509 40.800 0.174 0.000 0.922 86 D HN 0.479 nan 8.370 nan 0.000 0.516 87 Y N 1.799 122.214 120.300 0.192 0.000 2.904 87 Y HA -0.109 4.437 4.550 -0.007 0.000 0.336 87 Y C 0.198 176.243 175.900 0.242 0.000 1.263 87 Y CA 0.573 58.803 58.100 0.217 0.000 1.547 87 Y CB 0.310 38.905 38.460 0.226 0.000 1.272 87 Y HN -0.206 nan 8.280 nan 0.000 0.596 88 R N 4.619 124.851 120.500 -0.446 0.000 2.502 88 R HA 0.118 4.454 4.340 -0.008 0.000 0.298 88 R C -1.529 174.510 176.300 -0.435 0.000 1.018 88 R CA -1.103 54.860 56.100 -0.229 0.000 0.899 88 R CB 0.874 31.124 30.300 -0.084 0.000 1.181 88 R HN 0.679 nan 8.270 nan 0.000 0.444 89 H N 2.847 121.803 119.070 -0.189 0.000 2.886 89 H HA 0.189 4.740 4.556 -0.008 0.000 0.329 89 H C -0.429 174.877 175.328 -0.037 0.000 1.044 89 H CA 0.631 56.674 56.048 -0.008 0.000 1.456 89 H CB 0.503 30.490 29.762 0.375 0.000 1.464 89 H HN 0.332 nan 8.280 nan 0.000 0.573 90 R N 3.161 123.422 120.500 -0.399 0.000 2.686 90 R HA 0.542 4.877 4.340 -0.008 0.000 0.286 90 R C -1.306 174.672 176.300 -0.536 0.000 0.969 90 R CA -1.122 54.752 56.100 -0.378 0.000 0.898 90 R CB 2.296 32.484 30.300 -0.185 0.000 1.183 90 R HN 0.313 nan 8.270 nan 0.000 0.456 91 V N 3.543 123.182 119.914 -0.459 0.000 2.555 91 V HA 0.514 4.629 4.120 -0.008 0.000 0.302 91 V C -0.819 175.084 176.094 -0.319 0.000 1.038 91 V CA -0.645 61.463 62.300 -0.321 0.000 0.887 91 V CB 1.424 33.042 31.823 -0.340 0.000 0.991 91 V HN 0.513 nan 8.190 nan 0.000 0.434 92 F N 2.065 121.947 119.950 -0.113 0.000 2.483 92 F HA 0.840 5.363 4.527 -0.006 0.000 0.329 92 F C 0.494 176.157 175.800 -0.228 0.000 1.064 92 F CA -0.643 57.301 58.000 -0.093 0.000 0.986 92 F CB 1.796 40.742 39.000 -0.091 0.000 1.218 92 F HN 0.539 nan 8.300 nan 0.000 0.484 93 A N 2.329 125.146 122.820 -0.004 0.000 2.356 93 A HA 0.758 5.073 4.320 -0.008 0.000 0.310 93 A C -1.259 176.360 177.584 0.059 0.000 1.075 93 A CA -0.636 51.292 52.037 -0.182 0.000 0.746 93 A CB 1.240 20.009 19.000 -0.385 0.000 1.221 93 A HN 0.723 nan 8.150 nan 0.000 0.443 94 M N 2.709 122.223 119.600 -0.143 0.000 2.129 94 M HA 0.523 4.998 4.480 -0.008 0.000 0.348 94 M C -0.928 175.420 176.300 0.080 0.000 1.116 94 M CA -0.028 55.205 55.300 -0.111 0.000 1.022 94 M CB 0.600 32.847 32.600 -0.590 0.000 1.599 94 M HN 0.836 nan 8.290 nan 0.000 0.449 95 H N 3.440 122.590 119.070 0.133 0.000 2.934 95 H HA 0.403 4.954 4.556 -0.007 0.000 0.340 95 H C -0.493 174.907 175.328 0.119 0.000 1.008 95 H CA -0.249 55.821 56.048 0.037 0.000 1.317 95 H CB 0.687 30.308 29.762 -0.235 0.000 1.670 95 H HN 0.821 nan 8.280 nan 0.000 0.516 96 N N 3.545 121.979 118.700 -0.444 0.000 2.740 96 N HA -0.169 4.566 4.740 -0.008 0.000 0.248 96 N C 0.948 176.381 175.510 -0.129 0.000 1.062 96 N CA 2.005 54.839 53.050 -0.360 0.000 0.704 96 N CB -1.104 37.029 38.487 -0.590 0.000 0.968 96 N HN 1.294 nan 8.380 nan 0.000 0.547 97 G N -1.768 107.003 108.800 -0.049 0.000 2.148 97 G HA2 -0.332 3.623 3.960 -0.008 0.000 0.254 97 G HA3 -0.332 3.623 3.960 -0.008 0.000 0.254 97 G C -0.188 174.691 174.900 -0.034 0.000 0.981 97 G CA 0.705 45.792 45.100 -0.021 0.000 0.670 97 G HN 0.746 nan 8.290 nan 0.000 0.528 98 Q N 0.013 119.800 119.800 -0.022 0.000 2.347 98 Q HA 0.771 5.106 4.340 -0.008 0.000 0.271 98 Q C -0.225 175.701 176.000 -0.123 0.000 1.064 98 Q CA 0.169 55.906 55.803 -0.110 0.000 0.800 98 Q CB 1.711 30.359 28.738 -0.150 0.000 1.304 98 Q HN 1.182 nan 8.270 nan 0.000 0.438 99 A N 3.819 126.519 122.820 -0.201 0.000 2.301 99 A HA 0.688 5.003 4.320 -0.008 0.000 0.298 99 A C -1.453 176.052 177.584 -0.132 0.000 1.185 99 A CA -0.204 51.776 52.037 -0.094 0.000 0.830 99 A CB 0.252 19.178 19.000 -0.123 0.000 1.112 99 A HN 0.691 nan 8.150 nan 0.000 0.508 100 Y N 0.721 121.157 120.300 0.227 0.000 2.425 100 Y HA 0.314 4.859 4.550 -0.008 0.000 0.344 100 Y C 0.601 176.623 175.900 0.203 0.000 0.969 100 Y CA -0.492 57.741 58.100 0.222 0.000 1.052 100 Y CB 1.709 40.281 38.460 0.186 0.000 1.215 100 Y HN 0.715 nan 8.280 nan 0.000 0.451 101 Q N 2.350 122.315 119.800 0.275 0.000 2.349 101 Q HA 0.160 4.496 4.340 -0.008 0.000 0.287 101 Q C -1.340 174.623 176.000 -0.062 0.000 1.044 101 Q CA 0.677 56.449 55.803 -0.052 0.000 0.918 101 Q CB 0.645 29.385 28.738 0.005 0.000 1.242 101 Q HN 0.560 nan 8.270 nan 0.000 0.405 102 F N 3.195 122.894 119.950 -0.419 0.000 2.613 102 F HA 0.442 4.966 4.527 -0.004 0.000 0.310 102 F C -2.320 173.305 175.800 -0.292 0.000 1.085 102 F CA -2.242 55.552 58.000 -0.344 0.000 0.945 102 F CB 1.779 40.601 39.000 -0.298 0.000 1.298 102 F HN 0.400 nan 8.300 nan 0.000 0.455 103 P HA 0.168 nan 4.420 nan 0.000 0.277 103 P C -0.611 176.082 177.300 -1.011 0.000 1.276 103 P CA -0.398 61.827 63.100 -1.458 0.000 0.788 103 P CB 0.664 31.759 31.700 -1.008 0.000 1.114 104 M N 0.144 119.126 119.600 -1.029 0.000 2.408 104 M HA 0.246 4.721 4.480 -0.008 0.000 0.363 104 M C 0.925 176.909 176.300 -0.527 0.000 1.636 104 M CA 1.058 55.958 55.300 -0.666 0.000 1.029 104 M CB -0.882 31.381 32.600 -0.562 0.000 2.068 104 M HN 0.567 nan 8.290 nan 0.000 0.466 105 G N 2.049 110.593 108.800 -0.427 0.000 2.731 105 G HA2 0.455 4.410 3.960 -0.008 0.000 0.309 105 G HA3 0.455 4.410 3.960 -0.008 0.000 0.309 105 G C 0.247 174.954 174.900 -0.321 0.000 1.273 105 G CA -0.879 43.984 45.100 -0.396 0.000 0.798 105 G HN 0.640 nan 8.290 nan 0.000 0.509 106 L N 0.601 121.589 121.223 -0.393 0.000 2.127 106 L HA -0.046 4.289 4.340 -0.008 0.000 0.211 106 L C 2.928 179.623 176.870 -0.293 0.000 1.089 106 L CA 1.776 56.323 54.840 -0.489 0.000 0.757 106 L CB -0.577 40.822 42.059 -1.100 0.000 0.899 106 L HN 0.672 nan 8.230 nan 0.000 0.434 107 G N 0.110 108.824 108.800 -0.143 0.000 2.394 107 G HA2 -0.234 3.721 3.960 -0.008 0.000 0.214 107 G HA3 -0.234 3.721 3.960 -0.008 0.000 0.214 107 G C 1.633 176.637 174.900 0.174 0.000 1.176 107 G CA 0.595 45.816 45.100 0.201 0.000 0.786 107 G HN 0.288 nan 8.290 nan 0.000 0.533 108 L N 0.530 121.776 121.223 0.039 0.000 2.027 108 L HA -0.013 4.323 4.340 -0.008 0.000 0.206 108 L C 2.898 179.825 176.870 0.096 0.000 1.074 108 L CA 1.013 55.873 54.840 0.033 0.000 0.745 108 L CB -0.268 41.617 42.059 -0.289 0.000 0.898 108 L HN 0.085 nan 8.230 nan 0.000 0.433 109 V N 0.326 120.265 119.914 0.041 0.000 2.324 109 V HA -0.321 3.794 4.120 -0.008 0.000 0.250 109 V C 2.832 179.183 176.094 0.427 0.000 1.060 109 V CA 2.070 64.490 62.300 0.200 0.000 1.042 109 V CB -0.895 30.964 31.823 0.061 0.000 0.650 109 V HN 0.787 nan 8.190 nan 0.000 0.450 110 S N -0.804 115.133 115.700 0.395 0.000 2.387 110 S HA -0.235 4.230 4.470 -0.008 0.000 0.226 110 S C 1.900 176.756 174.600 0.426 0.000 1.026 110 S CA 1.292 59.791 58.200 0.497 0.000 0.972 110 S CB -0.407 63.083 63.200 0.483 0.000 0.814 110 S HN 0.671 nan 8.310 nan 0.000 0.477 111 Q N -0.149 119.887 119.800 0.393 0.000 2.020 111 Q HA -0.050 4.285 4.340 -0.008 0.000 0.202 111 Q C 1.966 178.255 176.000 0.482 0.000 0.982 111 Q CA 1.679 57.722 55.803 0.400 0.000 0.838 111 Q CB -0.349 28.664 28.738 0.458 0.000 0.899 111 Q HN 0.649 nan 8.270 nan 0.000 0.423 112 F N -0.080 120.057 119.950 0.313 0.000 2.134 112 F HA -0.162 4.360 4.527 -0.008 0.000 0.299 112 F C 1.359 177.099 175.800 -0.100 0.000 1.097 112 F CA 1.349 59.391 58.000 0.070 0.000 1.264 112 F CB -0.021 38.803 39.000 -0.293 0.000 1.001 112 F HN -0.032 nan 8.300 nan 0.000 0.479 113 F N -0.256 119.841 119.950 0.246 0.000 2.776 113 F HA 0.294 4.816 4.527 -0.008 0.000 0.300 113 F C 1.867 177.772 175.800 0.174 0.000 1.116 113 F CA 0.512 58.608 58.000 0.161 0.000 1.375 113 F CB -0.253 38.939 39.000 0.321 0.000 1.109 113 F HN 0.049 nan 8.300 nan 0.000 0.585 114 G N 1.760 110.751 108.800 0.318 0.000 2.176 114 G HA2 -0.301 3.654 3.960 -0.008 0.000 0.252 114 G HA3 -0.301 3.654 3.960 -0.008 0.000 0.252 114 G C -0.067 174.946 174.900 0.188 0.000 1.024 114 G CA 0.488 45.714 45.100 0.210 0.000 0.755 114 G HN 0.543 nan 8.290 nan 0.000 0.507 115 K N -1.797 118.743 120.400 0.233 0.000 2.568 115 K HA 0.592 4.907 4.320 -0.008 0.000 0.273 115 K C -0.601 176.047 176.600 0.080 0.000 0.951 115 K CA -1.440 54.895 56.287 0.081 0.000 0.854 115 K CB 1.336 33.785 32.500 -0.086 0.000 1.424 115 K HN 0.446 nan 8.250 nan 0.000 0.427 116 Y N 2.234 122.504 120.300 -0.051 0.000 2.465 116 Y HA 0.355 4.899 4.550 -0.009 0.000 0.331 116 Y C -1.429 174.348 175.900 -0.206 0.000 1.102 116 Y CA -0.231 57.885 58.100 0.026 0.000 1.358 116 Y CB 0.390 38.898 38.460 0.080 0.000 1.213 116 Y HN 0.484 nan 8.280 nan 0.000 0.525 117 F N 4.276 123.899 119.950 -0.545 0.000 2.444 117 F HA 0.305 4.826 4.527 -0.010 0.000 0.342 117 F C 0.755 175.996 175.800 -0.932 0.000 1.121 117 F CA -0.745 56.901 58.000 -0.589 0.000 0.997 117 F CB 1.401 40.254 39.000 -0.246 0.000 1.130 117 F HN 0.422 nan 8.300 nan 0.000 0.454 118 T N 4.748 118.921 114.554 -0.636 0.000 2.906 118 T HA 0.009 4.354 4.350 -0.008 0.000 0.320 118 T C -1.427 173.218 174.700 -0.091 0.000 1.088 118 T CA -0.618 61.309 62.100 -0.287 0.000 1.120 118 T CB 0.854 69.650 68.868 -0.121 0.000 1.000 118 T HN 0.363 nan 8.240 nan 0.000 0.550 119 P HA -0.144 nan 4.420 nan 0.000 0.216 119 P C 1.429 178.683 177.300 -0.078 0.000 1.154 119 P CA 0.899 64.002 63.100 0.004 0.000 0.865 119 P CB 0.227 31.948 31.700 0.035 0.000 0.789 120 E N -0.425 119.728 120.200 -0.078 0.000 2.107 120 E HA -0.151 4.194 4.350 -0.008 0.000 0.191 120 E C 2.074 178.611 176.600 -0.105 0.000 0.982 120 E CA 1.298 57.628 56.400 -0.117 0.000 0.809 120 E CB -0.631 29.024 29.700 -0.075 0.000 0.756 120 E HN 0.295 nan 8.360 nan 0.000 0.459 121 Q N -0.623 119.149 119.800 -0.046 0.000 2.167 121 Q HA -0.028 4.308 4.340 -0.008 0.000 0.202 121 Q C 1.976 177.990 176.000 0.023 0.000 0.970 121 Q CA 1.396 57.214 55.803 0.025 0.000 0.855 121 Q CB -0.063 28.728 28.738 0.088 0.000 0.911 121 Q HN 0.272 nan 8.270 nan 0.000 0.438 122 A N 0.828 123.639 122.820 -0.015 0.000 1.970 122 A HA -0.117 4.199 4.320 -0.008 0.000 0.216 122 A C 1.896 179.419 177.584 -0.100 0.000 1.170 122 A CA 0.748 52.738 52.037 -0.078 0.000 0.645 122 A CB -0.192 18.831 19.000 0.038 0.000 0.816 122 A HN 0.180 nan 8.150 nan 0.000 0.447 123 R N -0.337 119.969 120.500 -0.323 0.000 2.091 123 R HA -0.177 4.159 4.340 -0.008 0.000 0.238 123 R C 2.424 178.571 176.300 -0.254 0.000 1.136 123 R CA 1.878 57.650 56.100 -0.547 0.000 0.959 123 R CB -0.348 29.555 30.300 -0.662 0.000 0.856 123 R HN 0.670 nan 8.270 nan 0.000 0.437 124 Q N 0.329 120.019 119.800 -0.184 0.000 2.079 124 Q HA -0.148 4.187 4.340 -0.008 0.000 0.200 124 Q C 2.202 178.129 176.000 -0.122 0.000 0.974 124 Q CA 1.078 56.805 55.803 -0.127 0.000 0.840 124 Q CB -0.165 28.519 28.738 -0.090 0.000 0.898 124 Q HN 0.190 nan 8.270 nan 0.000 0.430 125 L N 0.683 121.810 121.223 -0.159 0.000 1.970 125 L HA -0.222 4.113 4.340 -0.008 0.000 0.212 125 L C 1.970 178.726 176.870 -0.190 0.000 1.071 125 L CA 1.717 56.414 54.840 -0.239 0.000 0.751 125 L CB -0.385 41.377 42.059 -0.495 0.000 0.889 125 L HN 0.132 nan 8.230 nan 0.000 0.432 126 I N 0.085 120.574 120.570 -0.136 0.000 2.286 126 I HA -0.216 3.949 4.170 -0.008 0.000 0.248 126 I C 2.593 178.682 176.117 -0.047 0.000 1.115 126 I CA 1.425 62.691 61.300 -0.056 0.000 1.392 126 I CB -1.065 36.956 38.000 0.036 0.000 1.065 126 I HN 0.352 nan 8.210 nan 0.000 0.418 127 A N -0.107 122.673 122.820 -0.066 0.000 1.933 127 A HA -0.258 4.057 4.320 -0.008 0.000 0.218 127 A C 2.294 179.846 177.584 -0.054 0.000 1.175 127 A CA 2.009 54.010 52.037 -0.060 0.000 0.628 127 A CB -0.601 18.354 19.000 -0.076 0.000 0.814 127 A HN 0.417 nan 8.150 nan 0.000 0.444 128 E N 0.202 120.363 120.200 -0.065 0.000 2.031 128 E HA -0.207 4.138 4.350 -0.008 0.000 0.193 128 E C 2.139 178.715 176.600 -0.042 0.000 0.994 128 E CA 2.006 58.373 56.400 -0.055 0.000 0.800 128 E CB -0.415 29.247 29.700 -0.065 0.000 0.752 128 E HN 0.701 nan 8.360 nan 0.000 0.447 129 Q N -0.600 119.174 119.800 -0.044 0.000 2.167 129 Q HA 0.004 4.339 4.340 -0.008 0.000 0.202 129 Q C 2.000 177.995 176.000 -0.007 0.000 0.970 129 Q CA 1.204 56.998 55.803 -0.015 0.000 0.855 129 Q CB -0.110 28.628 28.738 0.001 0.000 0.911 129 Q HN 0.382 nan 8.270 nan 0.000 0.438 130 A N 0.598 123.407 122.820 -0.018 0.000 2.167 130 A HA 0.140 4.456 4.320 -0.008 0.000 0.214 130 A C 2.035 179.602 177.584 -0.028 0.000 1.151 130 A CA 0.921 52.945 52.037 -0.022 0.000 0.735 130 A CB -0.233 18.753 19.000 -0.023 0.000 0.802 130 A HN 0.332 nan 8.150 nan 0.000 0.467 131 A N -0.304 122.500 122.820 -0.027 0.000 2.206 131 A HA -0.001 4.314 4.320 -0.008 0.000 0.211 131 A C 1.758 179.328 177.584 -0.023 0.000 1.158 131 A CA 1.131 53.152 52.037 -0.027 0.000 0.761 131 A CB -0.376 18.608 19.000 -0.027 0.000 0.801 131 A HN 0.653 nan 8.150 nan 0.000 0.473 132 E N -0.413 119.775 120.200 -0.020 0.000 2.160 132 E HA -0.088 4.257 4.350 -0.008 0.000 0.195 132 E C -0.159 176.425 176.600 -0.025 0.000 0.991 132 E CA 0.747 57.137 56.400 -0.017 0.000 0.810 132 E CB -0.014 29.681 29.700 -0.008 0.000 0.742 132 E HN 0.636 nan 8.360 nan 0.000 0.466 133 I N 1.542 122.091 120.570 -0.035 0.000 2.533 133 I HA 0.168 4.333 4.170 -0.008 0.000 0.290 133 I C -1.047 175.044 176.117 -0.042 0.000 1.056 133 I CA -1.019 60.255 61.300 -0.042 0.000 1.057 133 I CB 2.010 39.973 38.000 -0.061 0.000 1.240 133 I HN -0.127 nan 8.210 nan 0.000 0.423 134 D N 4.538 124.916 120.400 -0.037 0.000 2.308 134 D HA 0.108 4.744 4.640 -0.008 0.000 0.251 134 D C 1.014 177.290 176.300 -0.040 0.000 1.127 134 D CA -0.104 53.875 54.000 -0.035 0.000 0.876 134 D CB 1.850 42.632 40.800 -0.029 0.000 1.176 134 D HN 0.518 nan 8.370 nan 0.000 0.446 135 T N 1.946 116.476 114.554 -0.040 0.000 2.699 135 T HA -0.202 4.143 4.350 -0.008 0.000 0.268 135 T C 1.909 176.586 174.700 -0.038 0.000 1.036 135 T CA 1.708 63.783 62.100 -0.043 0.000 1.147 135 T CB 0.016 68.861 68.868 -0.039 0.000 0.862 135 T HN 0.580 nan 8.240 nan 0.000 0.446 136 A N 0.618 123.419 122.820 -0.032 0.000 1.908 136 A HA -0.058 4.257 4.320 -0.008 0.000 0.218 136 A C 1.350 178.917 177.584 -0.029 0.000 1.181 136 A CA 1.261 53.281 52.037 -0.028 0.000 0.627 136 A CB -0.122 18.864 19.000 -0.024 0.000 0.818 136 A HN 0.482 nan 8.150 nan 0.000 0.445 143 E N -0.212 119.724 120.200 -0.441 0.000 2.299 143 E HA 0.086 4.431 4.350 -0.008 0.000 0.260 143 E C 0.308 176.773 176.600 -0.226 0.000 1.288 143 E CA -0.522 55.708 56.400 -0.284 0.000 0.904 143 E CB 0.922 30.475 29.700 -0.245 0.000 1.562 143 E HN 0.350 nan 8.360 nan 0.000 0.462 144 K N 1.145 121.450 120.400 -0.158 0.000 2.144 144 K HA -0.231 4.084 4.320 -0.008 0.000 0.209 144 K C 1.711 178.227 176.600 -0.141 0.000 1.047 144 K CA 2.534 58.746 56.287 -0.124 0.000 0.927 144 K CB -0.454 31.990 32.500 -0.094 0.000 0.716 144 K HN 0.479 nan 8.250 nan 0.000 0.454 145 A N 0.643 123.349 122.820 -0.191 0.000 1.883 145 A HA -0.177 4.138 4.320 -0.008 0.000 0.217 145 A C 2.238 179.712 177.584 -0.183 0.000 1.186 145 A CA 1.989 53.928 52.037 -0.162 0.000 0.624 145 A CB -0.711 18.204 19.000 -0.142 0.000 0.822 145 A HN 0.390 nan 8.150 nan 0.000 0.444 146 I N 0.649 121.022 120.570 -0.327 0.000 2.264 146 I HA -0.261 3.905 4.170 -0.008 0.000 0.248 146 I C 2.810 178.865 176.117 -0.105 0.000 1.111 146 I CA 1.623 62.801 61.300 -0.203 0.000 1.382 146 I CB -0.224 37.630 38.000 -0.243 0.000 1.060 146 I HN 0.538 nan 8.210 nan 0.000 0.418 147 S N 0.639 116.273 115.700 -0.110 0.000 2.447 147 S HA -0.056 4.410 4.470 -0.008 0.000 0.233 147 S C 1.806 176.374 174.600 -0.054 0.000 1.006 147 S CA 0.799 58.956 58.200 -0.073 0.000 0.957 147 S CB -0.358 62.798 63.200 -0.072 0.000 0.773 147 S HN 0.446 nan 8.310 nan 0.000 0.507 148 L N 0.348 121.538 121.223 -0.055 0.000 2.286 148 L HA 0.413 4.748 4.340 -0.008 0.000 0.203 148 L C 2.165 179.019 176.870 -0.026 0.000 1.068 148 L CA 0.765 55.582 54.840 -0.039 0.000 0.811 148 L CB -0.123 41.912 42.059 -0.040 0.000 0.989 148 L HN 0.440 nan 8.230 nan 0.000 0.467 149 I N -3.774 116.784 120.570 -0.020 0.000 4.240 149 I HA 0.538 4.703 4.170 -0.008 0.000 0.331 149 I C 0.683 176.813 176.117 0.022 0.000 1.381 149 I CA -0.112 61.186 61.300 -0.004 0.000 1.136 149 I CB 0.462 38.458 38.000 -0.007 0.000 1.137 149 I HN 0.124 nan 8.210 nan 0.000 0.411 150 G N 2.392 111.201 108.800 0.015 0.000 2.758 150 G HA2 -0.265 3.690 3.960 -0.008 0.000 0.686 150 G HA3 -0.265 3.690 3.960 -0.008 0.000 0.686 150 G C 0.185 175.137 174.900 0.087 0.000 1.389 150 G CA 0.157 45.281 45.100 0.039 0.000 0.845 150 G HN 0.492 nan 8.290 nan 0.000 0.572 151 R N 0.883 121.442 120.500 0.099 0.000 2.062 151 R HA 0.017 4.352 4.340 -0.008 0.000 0.229 151 R C -0.072 176.341 176.300 0.188 0.000 1.128 151 R CA 2.014 58.203 56.100 0.148 0.000 0.960 151 R CB -0.783 29.584 30.300 0.111 0.000 0.855 151 R HN 0.471 nan 8.270 nan 0.000 0.432 152 P HA -0.145 nan 4.420 nan 0.000 0.215 152 P C 1.032 178.344 177.300 0.020 0.000 1.153 152 P CA 1.317 64.555 63.100 0.230 0.000 0.853 152 P CB -0.005 31.973 31.700 0.462 0.000 0.788 153 L N -2.804 118.418 121.223 -0.001 0.000 2.156 153 L HA -0.145 4.190 4.340 -0.008 0.000 0.208 153 L C 2.594 179.413 176.870 -0.085 0.000 1.095 153 L CA 1.087 55.819 54.840 -0.179 0.000 0.770 153 L CB -0.907 41.104 42.059 -0.080 0.000 0.914 153 L HN -0.039 nan 8.230 nan 0.000 0.439 154 Y N 1.347 121.598 120.300 -0.082 0.000 2.145 154 Y HA -0.256 4.289 4.550 -0.009 0.000 0.286 154 Y C 2.383 178.228 175.900 -0.092 0.000 1.145 154 Y CA 1.711 59.776 58.100 -0.059 0.000 1.148 154 Y CB -0.134 38.309 38.460 -0.028 0.000 0.981 154 Y HN 0.173 nan 8.280 nan 0.000 0.507 155 E N -0.260 119.784 120.200 -0.259 0.000 2.274 155 E HA -0.080 4.265 4.350 -0.008 0.000 0.194 155 E C 2.153 178.506 176.600 -0.412 0.000 0.996 155 E CA 0.653 56.855 56.400 -0.329 0.000 0.840 155 E CB -0.121 29.544 29.700 -0.058 0.000 0.772 155 E HN 0.599 nan 8.360 nan 0.000 0.491 156 A N 0.102 122.553 122.820 -0.616 0.000 1.911 156 A HA 0.041 4.356 4.320 -0.008 0.000 0.212 156 A C 1.476 178.257 177.584 -1.339 0.000 1.189 156 A CA 0.668 51.936 52.037 -1.281 0.000 0.639 156 A CB -0.075 17.760 19.000 -1.941 0.000 0.839 156 A HN 0.168 nan 8.150 nan 0.000 0.449 157 F N -2.285 117.332 119.950 -0.554 0.000 2.746 157 F HA 0.231 4.754 4.527 -0.006 0.000 0.313 157 F C 1.558 177.230 175.800 -0.214 0.000 1.095 157 F CA 0.218 57.984 58.000 -0.388 0.000 1.224 157 F CB 1.150 39.940 39.000 -0.350 0.000 1.060 157 F HN 0.009 nan 8.300 nan 0.000 0.584 158 V N -0.930 118.922 119.914 -0.103 0.000 3.250 158 V HA -0.002 4.114 4.120 -0.008 0.000 0.240 158 V C 2.056 178.061 176.094 -0.148 0.000 1.275 158 V CA 0.480 62.771 62.300 -0.015 0.000 1.206 158 V CB 0.299 32.190 31.823 0.114 0.000 0.976 158 V HN 0.059 nan 8.190 nan 0.000 0.467 159 K N 1.181 121.227 120.400 -0.590 0.000 2.001 159 K HA -0.180 4.135 4.320 -0.008 0.000 0.214 159 K C 1.984 178.493 176.600 -0.153 0.000 1.050 159 K CA 2.169 58.112 56.287 -0.573 0.000 0.934 159 K CB -0.640 31.387 32.500 -0.788 0.000 0.718 159 K HN 0.460 nan 8.250 nan 0.000 0.443 160 G N -0.836 107.899 108.800 -0.107 0.000 2.484 160 G HA2 -0.229 3.726 3.960 -0.008 0.000 0.218 160 G HA3 -0.229 3.726 3.960 -0.008 0.000 0.218 160 G C 1.277 176.230 174.900 0.089 0.000 1.130 160 G CA 0.427 45.527 45.100 -0.001 0.000 0.784 160 G HN 0.371 nan 8.290 nan 0.000 0.543 161 Y N 2.028 122.314 120.300 -0.023 0.000 2.153 161 Y HA -0.072 4.473 4.550 -0.008 0.000 0.289 161 Y C 3.109 179.067 175.900 0.097 0.000 1.127 161 Y CA 1.985 60.105 58.100 0.033 0.000 1.131 161 Y CB -0.388 38.087 38.460 0.026 0.000 0.995 161 Y HN 0.188 nan 8.280 nan 0.000 0.505 162 T N 0.568 115.222 114.554 0.166 0.000 2.720 162 T HA -0.238 4.107 4.350 -0.008 0.000 0.268 162 T C 2.123 176.938 174.700 0.191 0.000 1.037 162 T CA 1.453 63.665 62.100 0.187 0.000 1.144 162 T CB -0.861 68.112 68.868 0.174 0.000 0.864 162 T HN 0.449 nan 8.240 nan 0.000 0.444 163 A N 1.828 124.720 122.820 0.120 0.000 1.908 163 A HA -0.155 4.160 4.320 -0.008 0.000 0.218 163 A C 2.298 179.945 177.584 0.105 0.000 1.181 163 A CA 1.641 53.747 52.037 0.115 0.000 0.627 163 A CB -0.441 18.602 19.000 0.071 0.000 0.818 163 A HN 0.462 nan 8.150 nan 0.000 0.445 164 K N -0.747 119.679 120.400 0.043 0.000 2.155 164 K HA -0.094 4.221 4.320 -0.008 0.000 0.203 164 K C 2.354 178.952 176.600 -0.004 0.000 1.052 164 K CA 1.210 57.506 56.287 0.015 0.000 0.948 164 K CB -0.151 32.335 32.500 -0.023 0.000 0.728 164 K HN 0.615 nan 8.250 nan 0.000 0.448 165 Q N -0.392 119.372 119.800 -0.060 0.000 1.967 165 Q HA -0.179 4.156 4.340 -0.008 0.000 0.202 165 Q C 1.665 177.653 176.000 -0.020 0.000 0.985 165 Q CA 1.740 57.495 55.803 -0.079 0.000 0.839 165 Q CB -0.147 28.533 28.738 -0.097 0.000 0.906 165 Q HN 0.411 nan 8.270 nan 0.000 0.423 166 W N 0.302 121.619 121.300 0.027 0.000 3.003 166 W HA 0.052 4.706 4.660 -0.009 0.000 0.257 166 W C 0.189 176.775 176.519 0.112 0.000 1.308 166 W CA 0.025 57.417 57.345 0.079 0.000 1.529 166 W CB 0.495 29.995 29.460 0.067 0.000 1.115 166 W HN 0.145 nan 8.180 nan 0.000 0.659 167 Q N 0.339 120.294 119.800 0.258 0.000 2.453 167 Q HA -0.182 4.153 4.340 -0.008 0.000 0.294 167 Q C -0.587 175.532 176.000 0.198 0.000 1.295 167 Q CA 1.458 57.380 55.803 0.198 0.000 0.853 167 Q CB -2.498 26.360 28.738 0.201 0.000 1.193 167 Q HN 0.211 nan 8.270 nan 0.000 0.461 168 T N -0.117 114.559 114.554 0.204 0.000 2.993 168 T HA 0.221 4.566 4.350 -0.008 0.000 0.312 168 T C -0.651 174.117 174.700 0.114 0.000 1.115 168 T CA -0.910 61.284 62.100 0.157 0.000 1.027 168 T CB 2.163 71.144 68.868 0.188 0.000 1.116 168 T HN 0.123 nan 8.240 nan 0.000 0.464 169 D N 2.738 123.185 120.400 0.078 0.000 2.493 169 D HA 0.113 4.748 4.640 -0.008 0.000 0.240 169 D C -1.388 174.945 176.300 0.056 0.000 1.142 169 D CA -1.496 52.542 54.000 0.064 0.000 0.872 169 D CB 1.120 41.950 40.800 0.049 0.000 1.173 169 D HN 0.083 nan 8.370 nan 0.000 0.467 170 P HA -0.069 nan 4.420 nan 0.000 0.226 170 P C 0.788 178.102 177.300 0.023 0.000 1.153 170 P CA 0.934 64.065 63.100 0.052 0.000 0.777 170 P CB 0.152 31.944 31.700 0.153 0.000 0.794 171 K N 0.119 120.542 120.400 0.038 0.000 2.218 171 K HA -0.166 4.149 4.320 -0.008 0.000 0.205 171 K C 1.249 177.846 176.600 -0.005 0.000 1.046 171 K CA 1.309 57.602 56.287 0.011 0.000 0.933 171 K CB -0.274 32.239 32.500 0.021 0.000 0.728 171 K HN 0.297 nan 8.250 nan 0.000 0.454 172 E N 0.110 120.310 120.200 -0.000 0.000 2.501 172 E HA 0.169 4.515 4.350 -0.008 0.000 0.200 172 E C -0.442 176.143 176.600 -0.024 0.000 1.016 172 E CA -0.176 56.222 56.400 -0.003 0.000 0.921 172 E CB 0.445 30.156 29.700 0.018 0.000 1.034 172 E HN 0.103 nan 8.360 nan 0.000 0.468 173 L N 1.313 122.498 121.223 -0.065 0.000 2.331 173 L HA 0.450 4.785 4.340 -0.008 0.000 0.275 173 L C -2.215 174.570 176.870 -0.141 0.000 1.022 173 L CA -2.569 52.187 54.840 -0.141 0.000 0.812 173 L CB 1.033 42.935 42.059 -0.262 0.000 1.257 173 L HN -0.166 nan 8.230 nan 0.000 0.435 174 P HA 0.021 nan 4.420 nan 0.000 0.264 174 P C 0.110 177.335 177.300 -0.124 0.000 1.193 174 P CA -0.024 63.005 63.100 -0.118 0.000 0.763 174 P CB 0.950 32.586 31.700 -0.105 0.000 0.810 175 A N 4.349 127.115 122.820 -0.090 0.000 1.940 175 A HA -0.170 4.145 4.320 -0.008 0.000 0.219 175 A C 2.041 179.581 177.584 -0.074 0.000 1.176 175 A CA 1.969 53.956 52.037 -0.083 0.000 0.631 175 A CB -1.433 17.527 19.000 -0.067 0.000 0.814 175 A HN 0.553 nan 8.150 nan 0.000 0.446 176 A N -0.397 122.385 122.820 -0.063 0.000 2.216 176 A HA -0.081 4.234 4.320 -0.008 0.000 0.214 176 A C 1.615 179.169 177.584 -0.050 0.000 1.160 176 A CA 1.408 53.417 52.037 -0.047 0.000 0.725 176 A CB -0.612 18.369 19.000 -0.032 0.000 0.784 176 A HN 0.531 nan 8.150 nan 0.000 0.472 177 N N -0.440 118.209 118.700 -0.085 0.000 2.459 177 N HA 0.082 4.817 4.740 -0.008 0.000 0.181 177 N C -0.036 175.439 175.510 -0.059 0.000 1.046 177 N CA 0.679 53.670 53.050 -0.098 0.000 0.904 177 N CB -0.080 38.269 38.487 -0.230 0.000 0.964 177 N HN 0.495 nan 8.380 nan 0.000 0.444 178 I N -0.085 120.452 120.570 -0.055 0.000 2.362 178 I HA 0.127 4.292 4.170 -0.008 0.000 0.289 178 I C 0.913 177.014 176.117 -0.026 0.000 0.994 178 I CA -0.222 61.060 61.300 -0.029 0.000 1.158 178 I CB 1.981 39.962 38.000 -0.031 0.000 1.315 178 I HN -0.070 nan 8.210 nan 0.000 0.451 179 T N 5.272 119.818 114.554 -0.013 0.000 2.815 179 T HA 0.137 4.482 4.350 -0.008 0.000 0.244 179 T C 0.427 175.115 174.700 -0.019 0.000 1.040 179 T CA 0.720 62.812 62.100 -0.013 0.000 1.176 179 T CB 0.097 68.964 68.868 -0.002 0.000 0.880 179 T HN 0.455 nan 8.240 nan 0.000 0.414 180 R N -0.134 120.354 120.500 -0.019 0.000 2.837 180 R HA 0.745 5.081 4.340 -0.008 0.000 0.271 180 R C -1.737 174.540 176.300 -0.038 0.000 0.993 180 R CA -0.790 55.293 56.100 -0.029 0.000 0.931 180 R CB 1.081 31.362 30.300 -0.031 0.000 1.206 180 R HN 0.039 nan 8.270 nan 0.000 0.474 181 L N 2.078 123.271 121.223 -0.050 0.000 2.480 181 L HA 0.460 4.795 4.340 -0.008 0.000 0.253 181 L C -2.512 174.296 176.870 -0.103 0.000 1.324 181 L CA -1.674 53.127 54.840 -0.065 0.000 0.916 181 L CB 1.125 43.160 42.059 -0.039 0.000 1.160 181 L HN 0.631 nan 8.230 nan 0.000 0.503 182 P HA 0.308 nan 4.420 nan 0.000 0.279 182 P C -0.775 176.353 177.300 -0.287 0.000 1.239 182 P CA -0.203 62.791 63.100 -0.176 0.000 0.789 182 P CB 1.754 33.354 31.700 -0.167 0.000 0.933 183 V N 4.203 123.888 119.914 -0.382 0.000 2.435 183 V HA 0.315 4.430 4.120 -0.008 0.000 0.290 183 V C 0.907 176.446 176.094 -0.925 0.000 1.030 183 V CA -0.756 61.180 62.300 -0.607 0.000 0.881 183 V CB 1.044 32.529 31.823 -0.562 0.000 0.983 183 V HN 0.466 nan 8.190 nan 0.000 0.445 184 R N 3.493 123.570 120.500 -0.706 0.000 2.389 184 R HA 0.260 4.595 4.340 -0.008 0.000 0.295 184 R C -0.788 175.100 176.300 -0.686 0.000 1.075 184 R CA -0.082 55.667 56.100 -0.586 0.000 1.005 184 R CB 0.518 30.591 30.300 -0.378 0.000 0.987 184 R HN 0.694 nan 8.270 nan 0.000 0.452 185 Y N 1.039 121.248 120.300 -0.151 0.000 2.811 185 Y HA 0.093 4.637 4.550 -0.010 0.000 0.330 185 Y C 0.800 176.617 175.900 -0.138 0.000 1.081 185 Y CA -0.464 57.545 58.100 -0.151 0.000 1.408 185 Y CB 0.308 38.698 38.460 -0.116 0.000 1.235 185 Y HN 0.570 nan 8.280 nan 0.000 0.529 186 T N -5.400 109.097 114.554 -0.095 0.000 2.831 186 T HA 0.350 4.696 4.350 -0.008 0.000 0.287 186 T C 0.127 174.730 174.700 -0.161 0.000 1.070 186 T CA -0.660 61.407 62.100 -0.055 0.000 1.010 186 T CB 0.578 69.456 68.868 0.016 0.000 1.264 186 T HN -0.004 nan 8.240 nan 0.000 0.532 187 F N 0.389 120.348 119.950 0.016 0.000 2.811 187 F HA 0.234 4.755 4.527 -0.009 0.000 0.301 187 F C 1.206 176.978 175.800 -0.046 0.000 1.151 187 F CA -0.397 57.601 58.000 -0.002 0.000 1.412 187 F CB -0.119 38.898 39.000 0.029 0.000 1.113 187 F HN 0.547 nan 8.300 nan 0.000 0.579 188 D N 1.693 122.135 120.400 0.071 0.000 2.451 188 D HA -0.118 4.517 4.640 -0.008 0.000 0.254 188 D C 0.758 177.015 176.300 -0.072 0.000 1.204 188 D CA 0.362 54.359 54.000 -0.005 0.000 0.896 188 D CB 0.187 40.963 40.800 -0.039 0.000 1.136 188 D HN 0.245 nan 8.370 nan 0.000 0.499 189 N N 3.574 122.232 118.700 -0.070 0.000 2.234 189 N HA -0.025 4.711 4.740 -0.008 0.000 0.227 189 N C 0.129 175.554 175.510 -0.141 0.000 1.151 189 N CA -0.473 52.494 53.050 -0.138 0.000 0.865 189 N CB 0.018 38.411 38.487 -0.157 0.000 1.066 189 N HN 0.283 nan 8.380 nan 0.000 0.515 190 R N 0.572 121.007 120.500 -0.108 0.000 2.449 190 R HA -0.042 4.293 4.340 -0.008 0.000 0.296 190 R C 0.443 176.669 176.300 -0.124 0.000 1.047 190 R CA -0.235 55.813 56.100 -0.087 0.000 1.018 190 R CB 0.307 30.574 30.300 -0.056 0.000 0.962 190 R HN 0.160 nan 8.270 nan 0.000 0.428 191 Y N 4.895 125.028 120.300 -0.279 0.000 2.184 191 Y HA -0.043 4.504 4.550 -0.005 0.000 0.290 191 Y C -0.177 175.429 175.900 -0.490 0.000 1.129 191 Y CA 1.464 59.297 58.100 -0.446 0.000 1.144 191 Y CB 0.201 38.301 38.460 -0.601 0.000 0.995 191 Y HN 0.473 nan 8.280 nan 0.000 0.513 192 F N -1.040 118.910 119.950 -0.001 0.000 2.399 192 F HA 0.268 4.790 4.527 -0.009 0.000 0.328 192 F C 1.383 177.076 175.800 -0.178 0.000 1.084 192 F CA -0.352 57.534 58.000 -0.191 0.000 1.053 192 F CB 1.358 40.151 39.000 -0.345 0.000 1.209 192 F HN -0.373 nan 8.300 nan 0.000 0.502 193 S N -0.423 115.295 115.700 0.031 0.000 2.554 193 S HA 0.089 4.555 4.470 -0.008 0.000 0.226 193 S C -0.261 174.306 174.600 -0.055 0.000 0.980 193 S CA -0.318 57.860 58.200 -0.037 0.000 0.939 193 S CB -0.296 62.872 63.200 -0.054 0.000 0.832 193 S HN 0.483 nan 8.310 nan 0.000 0.486 194 D N 1.301 121.668 120.400 -0.056 0.000 2.329 194 D HA 0.193 4.828 4.640 -0.008 0.000 0.246 194 D C 1.163 177.308 176.300 -0.257 0.000 1.111 194 D CA 0.123 54.042 54.000 -0.135 0.000 0.941 194 D CB 1.207 41.933 40.800 -0.123 0.000 1.169 194 D HN 0.016 nan 8.370 nan 0.000 0.441 195 T N 0.324 114.623 114.554 -0.425 0.000 2.708 195 T HA -0.134 4.211 4.350 -0.008 0.000 0.266 195 T C 0.429 174.569 174.700 -0.932 0.000 1.037 195 T CA 1.345 63.002 62.100 -0.740 0.000 1.146 195 T CB -0.201 67.983 68.868 -1.141 0.000 0.865 195 T HN 0.369 nan 8.240 nan 0.000 0.435 196 Y N 0.447 120.438 120.300 -0.516 0.000 2.429 196 Y HA 0.689 5.236 4.550 -0.005 0.000 0.342 196 Y C 0.143 175.671 175.900 -0.620 0.000 1.004 196 Y CA -1.240 56.333 58.100 -0.879 0.000 1.075 196 Y CB 1.532 38.806 38.460 -1.976 0.000 1.214 196 Y HN -0.000 nan 8.280 nan 0.000 0.455 197 E N 0.997 121.018 120.200 -0.298 0.000 2.352 197 E HA 0.697 5.043 4.350 -0.008 0.000 0.280 197 E C -1.001 175.719 176.600 0.199 0.000 0.930 197 E CA -0.656 55.739 56.400 -0.008 0.000 0.765 197 E CB 2.354 32.098 29.700 0.073 0.000 1.219 197 E HN 0.924 nan 8.360 nan 0.000 0.434 198 G N 1.727 110.772 108.800 0.408 0.000 2.322 198 G HA2 0.301 4.256 3.960 -0.008 0.000 0.295 198 G HA3 0.301 4.256 3.960 -0.008 0.000 0.295 198 G C -1.858 173.448 174.900 0.676 0.000 1.369 198 G CA -0.909 44.527 45.100 0.561 0.000 0.821 198 G HN 0.400 nan 8.290 nan 0.000 0.536 199 L N 1.634 123.160 121.223 0.506 0.000 2.325 199 L HA 0.497 4.832 4.340 -0.008 0.000 0.278 199 L C -1.967 174.956 176.870 0.088 0.000 1.023 199 L CA -2.112 52.898 54.840 0.284 0.000 0.811 199 L CB 2.433 44.469 42.059 -0.039 0.000 1.249 199 L HN 0.299 nan 8.230 nan 0.000 0.431 200 P HA 0.009 nan 4.420 nan 0.000 0.264 200 P C 0.356 177.514 177.300 -0.236 0.000 1.193 200 P CA 0.013 62.724 63.100 -0.647 0.000 0.763 200 P CB 0.743 32.057 31.700 -0.643 0.000 0.810 201 T N 0.927 115.319 114.554 -0.270 0.000 2.788 201 T HA -0.110 4.235 4.350 -0.008 0.000 0.268 201 T C 0.867 175.492 174.700 -0.124 0.000 1.044 201 T CA 1.530 63.572 62.100 -0.096 0.000 1.139 201 T CB -0.342 68.450 68.868 -0.127 0.000 0.867 201 T HN 0.477 nan 8.240 nan 0.000 0.454 202 D N 0.592 120.885 120.400 -0.178 0.000 2.368 202 D HA 0.377 5.013 4.640 -0.008 0.000 0.218 202 D C 1.059 177.274 176.300 -0.143 0.000 1.112 202 D CA 0.362 54.270 54.000 -0.152 0.000 0.834 202 D CB 0.295 41.019 40.800 -0.127 0.000 0.953 202 D HN 0.483 nan 8.370 nan 0.000 0.505 203 G N 0.235 108.943 108.800 -0.154 0.000 2.756 203 G HA2 -0.305 3.650 3.960 -0.008 0.000 0.678 203 G HA3 -0.305 3.650 3.960 -0.008 0.000 0.678 203 G C 0.239 175.072 174.900 -0.111 0.000 1.349 203 G CA -0.611 44.425 45.100 -0.107 0.000 0.847 203 G HN 0.160 nan 8.290 nan 0.000 0.548 204 Y N 0.022 120.340 120.300 0.029 0.000 2.286 204 Y HA 0.006 4.551 4.550 -0.009 0.000 0.293 204 Y C 3.410 179.257 175.900 -0.089 0.000 1.124 204 Y CA 2.260 60.368 58.100 0.015 0.000 1.178 204 Y CB -0.324 38.046 38.460 -0.151 0.000 1.010 204 Y HN 0.618 nan 8.280 nan 0.000 0.536 205 T N -0.124 114.413 114.554 -0.028 0.000 2.708 205 T HA -0.218 4.127 4.350 -0.008 0.000 0.266 205 T C 2.227 176.913 174.700 -0.023 0.000 1.037 205 T CA 1.315 63.367 62.100 -0.079 0.000 1.146 205 T CB -0.603 68.148 68.868 -0.196 0.000 0.865 205 T HN 0.438 nan 8.240 nan 0.000 0.435 206 A N 0.926 123.737 122.820 -0.015 0.000 1.940 206 A HA -0.147 4.168 4.320 -0.008 0.000 0.219 206 A C 2.066 179.697 177.584 0.078 0.000 1.176 206 A CA 1.717 53.757 52.037 0.005 0.000 0.631 206 A CB -1.007 17.975 19.000 -0.030 0.000 0.814 206 A HN 0.705 nan 8.150 nan 0.000 0.446 207 W N 0.728 121.950 121.300 -0.130 0.000 2.379 207 W HA -0.103 4.552 4.660 -0.009 0.000 0.307 207 W C 1.747 178.196 176.519 -0.117 0.000 1.200 207 W CA 1.599 58.878 57.345 -0.110 0.000 1.297 207 W CB -1.063 28.318 29.460 -0.132 0.000 1.140 207 W HN 0.260 nan 8.180 nan 0.000 0.507 208 L N 0.874 122.036 121.223 -0.101 0.000 2.012 208 L HA -0.299 4.037 4.340 -0.008 0.000 0.210 208 L C 2.902 179.674 176.870 -0.162 0.000 1.073 208 L CA 1.870 56.520 54.840 -0.316 0.000 0.748 208 L CB -1.187 40.629 42.059 -0.405 0.000 0.891 208 L HN 0.018 nan 8.230 nan 0.000 0.431 209 Q N -0.273 119.487 119.800 -0.066 0.000 2.096 209 Q HA -0.228 4.107 4.340 -0.008 0.000 0.204 209 Q C 1.994 177.985 176.000 -0.014 0.000 0.982 209 Q CA 1.668 57.451 55.803 -0.034 0.000 0.850 209 Q CB -0.550 28.185 28.738 -0.004 0.000 0.901 209 Q HN 0.521 nan 8.270 nan 0.000 0.422 210 N N 0.470 119.188 118.700 0.031 0.000 2.149 210 N HA -0.083 4.652 4.740 -0.008 0.000 0.188 210 N C 1.741 177.279 175.510 0.047 0.000 1.019 210 N CA 1.157 54.264 53.050 0.095 0.000 0.857 210 N CB -0.114 38.492 38.487 0.199 0.000 0.997 210 N HN 0.215 nan 8.380 nan 0.000 0.426 211 M N -0.683 118.805 119.600 -0.188 0.000 2.159 211 M HA -0.052 4.423 4.480 -0.008 0.000 0.263 211 M C 1.549 177.722 176.300 -0.213 0.000 1.063 211 M CA 1.186 56.186 55.300 -0.499 0.000 1.110 211 M CB -0.180 32.061 32.600 -0.598 0.000 1.374 211 M HN 0.164 nan 8.290 nan 0.000 0.411 212 A N -0.303 122.434 122.820 -0.138 0.000 2.278 212 A HA 0.421 4.736 4.320 -0.008 0.000 0.212 212 A C 2.066 179.631 177.584 -0.031 0.000 1.213 212 A CA 0.752 52.737 52.037 -0.086 0.000 0.840 212 A CB -0.533 18.412 19.000 -0.092 0.000 0.866 212 A HN 0.432 nan 8.150 nan 0.000 0.489 213 A N -0.300 122.522 122.820 0.003 0.000 2.014 213 A HA -0.026 4.289 4.320 -0.008 0.000 0.218 213 A C 1.123 178.738 177.584 0.052 0.000 1.163 213 A CA 0.513 52.570 52.037 0.034 0.000 0.652 213 A CB -0.310 18.722 19.000 0.054 0.000 0.808 213 A HN 0.523 nan 8.150 nan 0.000 0.449 214 D N -0.019 120.412 120.400 0.051 0.000 2.525 214 D HA -0.108 4.528 4.640 -0.008 0.000 0.235 214 D C 1.140 177.460 176.300 0.033 0.000 1.137 214 D CA 0.475 54.508 54.000 0.055 0.000 0.868 214 D CB 0.254 41.063 40.800 0.015 0.000 1.180 214 D HN 0.636 nan 8.370 nan 0.000 0.465 215 H N 4.310 123.393 119.070 0.021 0.000 2.489 215 H HA -0.073 4.478 4.556 -0.008 0.000 0.293 215 H C 1.072 176.417 175.328 0.028 0.000 1.066 215 H CA 0.803 56.863 56.048 0.021 0.000 1.305 215 H CB 0.024 29.795 29.762 0.016 0.000 1.386 215 H HN 0.407 nan 8.280 nan 0.000 0.551 216 R N 0.366 120.536 120.500 -0.550 0.000 2.299 216 R HA 0.276 4.612 4.340 -0.008 0.000 0.197 216 R C 0.214 176.442 176.300 -0.120 0.000 0.971 216 R CA 0.100 55.987 56.100 -0.356 0.000 1.030 216 R CB 0.326 30.401 30.300 -0.376 0.000 0.932 216 R HN 0.264 nan 8.270 nan 0.000 0.477 217 I N 0.944 121.466 120.570 -0.080 0.000 2.321 217 I HA 0.136 4.301 4.170 -0.008 0.000 0.291 217 I C -0.013 176.098 176.117 -0.010 0.000 0.998 217 I CA -0.274 61.001 61.300 -0.043 0.000 1.227 217 I CB 1.525 39.493 38.000 -0.053 0.000 1.368 217 I HN -0.081 nan 8.210 nan 0.000 0.466 218 E N 5.586 125.785 120.200 -0.002 0.000 2.151 218 E HA 0.489 4.834 4.350 -0.008 0.000 0.275 218 E C -1.310 175.265 176.600 -0.043 0.000 0.936 218 E CA -0.634 55.773 56.400 0.011 0.000 0.777 218 E CB 2.552 32.302 29.700 0.083 0.000 1.108 218 E HN 0.277 nan 8.360 nan 0.000 0.401 219 V N 4.851 124.746 119.914 -0.032 0.000 2.384 219 V HA 0.397 4.513 4.120 -0.008 0.000 0.287 219 V C -0.127 175.945 176.094 -0.037 0.000 1.020 219 V CA -0.857 61.413 62.300 -0.051 0.000 0.850 219 V CB 1.358 33.149 31.823 -0.054 0.000 0.987 219 V HN 0.525 nan 8.190 nan 0.000 0.436 220 R N 5.495 125.967 120.500 -0.046 0.000 2.310 220 R HA 0.634 4.970 4.340 -0.008 0.000 0.324 220 R C -1.059 175.209 176.300 -0.053 0.000 0.955 220 R CA -0.579 55.500 56.100 -0.036 0.000 0.830 220 R CB 1.585 31.872 30.300 -0.021 0.000 1.154 220 R HN 0.546 nan 8.270 nan 0.000 0.458 221 L N 2.205 123.393 121.223 -0.058 0.000 2.439 221 L HA 0.230 4.565 4.340 -0.008 0.000 0.259 221 L C 0.757 177.581 176.870 -0.077 0.000 1.129 221 L CA -0.628 54.162 54.840 -0.084 0.000 0.803 221 L CB 0.403 42.407 42.059 -0.091 0.000 1.161 221 L HN 0.681 nan 8.230 nan 0.000 0.462 222 N N -0.190 118.449 118.700 -0.101 0.000 2.747 222 N HA -0.147 4.588 4.740 -0.008 0.000 0.249 222 N C -0.660 174.816 175.510 -0.057 0.000 1.107 222 N CA 1.008 54.008 53.050 -0.083 0.000 0.707 222 N CB -1.266 37.181 38.487 -0.067 0.000 1.054 222 N HN 0.688 nan 8.380 nan 0.000 0.555 223 T N 0.480 115.002 114.554 -0.053 0.000 2.864 223 T HA 0.128 4.473 4.350 -0.008 0.000 0.299 223 T C -0.504 174.189 174.700 -0.013 0.000 1.011 223 T CA -0.625 61.456 62.100 -0.032 0.000 0.975 223 T CB 2.248 71.101 68.868 -0.026 0.000 0.962 223 T HN -0.021 nan 8.240 nan 0.000 0.448 224 D N 1.793 122.195 120.400 0.002 0.000 2.312 224 D HA 0.019 4.654 4.640 -0.008 0.000 0.252 224 D C 0.820 177.140 176.300 0.034 0.000 1.150 224 D CA -0.504 53.525 54.000 0.049 0.000 0.870 224 D CB 0.832 41.681 40.800 0.082 0.000 1.153 224 D HN 0.642 nan 8.370 nan 0.000 0.457 225 W N 4.475 125.642 121.300 -0.222 0.000 2.321 225 W HA -0.275 4.381 4.660 -0.007 0.000 0.306 225 W C 0.933 177.172 176.519 -0.467 0.000 1.217 225 W CA 0.851 57.949 57.345 -0.411 0.000 1.257 225 W CB -0.173 28.949 29.460 -0.564 0.000 1.145 225 W HN 0.459 nan 8.180 nan 0.000 0.509 226 F N 1.197 121.053 119.950 -0.157 0.000 2.365 226 F HA -0.179 4.343 4.527 -0.008 0.000 0.300 226 F C 2.122 177.739 175.800 -0.306 0.000 1.090 226 F CA 1.370 59.177 58.000 -0.321 0.000 1.408 226 F CB -0.769 38.108 39.000 -0.204 0.000 1.060 226 F HN -0.206 nan 8.300 nan 0.000 0.534 227 D N -0.153 120.186 120.400 -0.101 0.000 2.194 227 D HA -0.070 4.566 4.640 -0.008 0.000 0.204 227 D C 2.280 178.458 176.300 -0.204 0.000 0.964 227 D CA 1.552 55.482 54.000 -0.118 0.000 0.846 227 D CB 0.006 40.768 40.800 -0.064 0.000 0.962 227 D HN 0.317 nan 8.370 nan 0.000 0.490 228 V N -1.003 118.728 119.914 -0.305 0.000 3.635 228 V HA 0.162 4.277 4.120 -0.008 0.000 0.266 228 V C 2.164 177.925 176.094 -0.555 0.000 1.316 228 V CA -0.061 62.047 62.300 -0.321 0.000 1.060 228 V CB 0.067 31.770 31.823 -0.199 0.000 0.820 228 V HN -0.014 nan 8.190 nan 0.000 0.447 229 R N 2.388 122.305 120.500 -0.971 0.000 2.117 229 R HA -0.092 4.243 4.340 -0.008 0.000 0.243 229 R C 2.060 177.921 176.300 -0.733 0.000 1.143 229 R CA 2.353 57.600 56.100 -1.421 0.000 0.968 229 R CB -1.256 27.790 30.300 -2.090 0.000 0.863 229 R HN 0.501 nan 8.270 nan 0.000 0.444 230 G N 1.424 109.934 108.800 -0.482 0.000 2.422 230 G HA2 -0.284 3.671 3.960 -0.008 0.000 0.218 230 G HA3 -0.284 3.671 3.960 -0.008 0.000 0.218 230 G C 1.517 176.292 174.900 -0.209 0.000 1.140 230 G CA 0.635 45.562 45.100 -0.288 0.000 0.775 230 G HN 0.675 nan 8.290 nan 0.000 0.545 231 Q N -0.373 119.301 119.800 -0.210 0.000 2.424 231 Q HA 0.267 4.602 4.340 -0.008 0.000 0.204 231 Q C 2.047 177.997 176.000 -0.083 0.000 0.933 231 Q CA 0.201 55.932 55.803 -0.120 0.000 0.929 231 Q CB -0.109 28.574 28.738 -0.092 0.000 1.037 231 Q HN 0.455 nan 8.270 nan 0.000 0.511 232 L N 0.014 121.137 121.223 -0.167 0.000 2.200 232 L HA 0.102 4.438 4.340 -0.008 0.000 0.200 232 L C 2.645 179.530 176.870 0.025 0.000 1.072 232 L CA 0.250 55.041 54.840 -0.082 0.000 0.787 232 L CB -0.135 41.745 42.059 -0.298 0.000 0.957 232 L HN 0.082 nan 8.230 nan 0.000 0.459 233 R N 0.185 120.610 120.500 -0.125 0.000 2.115 233 R HA -0.086 4.249 4.340 -0.008 0.000 0.230 233 R C -0.387 175.986 176.300 0.121 0.000 1.111 233 R CA 1.074 57.203 56.100 0.047 0.000 0.976 233 R CB -1.525 28.753 30.300 -0.037 0.000 0.870 233 R HN 0.323 nan 8.270 nan 0.000 0.445 234 P HA -0.077 nan 4.420 nan 0.000 0.218 234 P C 1.156 178.510 177.300 0.091 0.000 1.149 234 P CA 1.404 64.541 63.100 0.061 0.000 0.817 234 P CB -0.184 31.531 31.700 0.024 0.000 0.785 235 G N -1.574 107.302 108.800 0.126 0.000 2.623 235 G HA2 -0.046 3.909 3.960 -0.008 0.000 0.214 235 G HA3 -0.046 3.909 3.960 -0.008 0.000 0.214 235 G C 0.530 175.519 174.900 0.149 0.000 1.138 235 G CA 0.232 45.406 45.100 0.123 0.000 0.794 235 G HN 0.211 nan 8.290 nan 0.000 0.535 236 S N 1.113 116.959 115.700 0.244 0.000 2.204 236 S HA 0.285 4.750 4.470 -0.008 0.000 0.178 236 S C -1.825 172.922 174.600 0.244 0.000 1.493 236 S CA -0.725 57.613 58.200 0.230 0.000 1.266 236 S CB 1.838 65.213 63.200 0.292 0.000 1.232 236 S HN 0.145 nan 8.310 nan 0.000 0.406 237 P HA -0.024 nan 4.420 nan 0.000 0.222 237 P C 1.031 178.424 177.300 0.154 0.000 1.147 237 P CA 0.762 63.954 63.100 0.153 0.000 0.790 237 P CB 0.161 31.921 31.700 0.101 0.000 0.780 238 A N -0.362 122.539 122.820 0.136 0.000 2.238 238 A HA 0.440 4.755 4.320 -0.008 0.000 0.210 238 A C 1.371 179.049 177.584 0.157 0.000 1.179 238 A CA 0.190 52.306 52.037 0.133 0.000 0.827 238 A CB -0.734 18.321 19.000 0.093 0.000 0.856 238 A HN 0.225 nan 8.150 nan 0.000 0.488 239 A N 1.727 124.642 122.820 0.159 0.000 2.522 239 A HA 0.483 4.799 4.320 -0.008 0.000 0.256 239 A C -2.322 175.378 177.584 0.194 0.000 1.086 239 A CA -0.808 51.301 52.037 0.121 0.000 0.763 239 A CB -0.416 18.555 19.000 -0.048 0.000 1.024 239 A HN 0.271 nan 8.150 nan 0.000 0.502 240 P HA 0.336 nan 4.420 nan 0.000 0.273 240 P C -0.718 176.652 177.300 0.116 0.000 1.250 240 P CA -0.328 62.827 63.100 0.091 0.000 0.793 240 P CB 0.655 32.355 31.700 -0.001 0.000 1.011 241 V N 1.253 121.193 119.914 0.043 0.000 2.459 241 V HA 0.256 4.371 4.120 -0.008 0.000 0.295 241 V C -0.087 175.898 176.094 -0.181 0.000 1.029 241 V CA -0.654 61.601 62.300 -0.075 0.000 0.874 241 V CB 1.934 33.660 31.823 -0.162 0.000 0.985 241 V HN 0.180 nan 8.190 nan 0.000 0.438 242 V N 5.328 125.127 119.914 -0.192 0.000 2.318 242 V HA 0.287 4.402 4.120 -0.008 0.000 0.271 242 V C -0.688 175.245 176.094 -0.269 0.000 1.030 242 V CA -0.610 61.589 62.300 -0.169 0.000 0.844 242 V CB 0.656 32.465 31.823 -0.023 0.000 1.015 242 V HN 0.781 nan 8.190 nan 0.000 0.460 243 Y N 4.504 124.503 120.300 -0.502 0.000 2.367 243 Y HA 0.447 4.992 4.550 -0.008 0.000 0.342 243 Y C 1.229 176.918 175.900 -0.352 0.000 0.979 243 Y CA -0.347 57.431 58.100 -0.537 0.000 1.161 243 Y CB 1.729 39.747 38.460 -0.738 0.000 1.155 243 Y HN 0.691 nan 8.280 nan 0.000 0.503 244 T N 1.609 115.682 114.554 -0.802 0.000 3.174 244 T HA 0.423 4.768 4.350 -0.008 0.000 0.269 244 T C 0.684 174.970 174.700 -0.689 0.000 1.017 244 T CA 0.032 61.755 62.100 -0.627 0.000 0.899 244 T CB -0.394 68.242 68.868 -0.386 0.000 1.077 244 T HN 0.730 nan 8.240 nan 0.000 0.552 245 G N 1.966 110.008 108.800 -1.263 0.000 2.543 245 G HA2 0.582 4.537 3.960 -0.008 0.000 0.290 245 G HA3 0.582 4.537 3.960 -0.008 0.000 0.290 245 G C -2.859 171.906 174.900 -0.226 0.000 1.310 245 G CA -1.966 42.716 45.100 -0.696 0.000 1.025 245 G HN 0.132 nan 8.290 nan 0.000 0.502 246 P HA 0.021 nan 4.420 nan 0.000 0.264 246 P C 1.138 178.628 177.300 0.316 0.000 1.193 246 P CA -0.147 63.042 63.100 0.148 0.000 0.763 246 P CB 0.846 32.581 31.700 0.058 0.000 0.810 247 L N 3.068 124.455 121.223 0.273 0.000 2.046 247 L HA -0.187 4.148 4.340 -0.008 0.000 0.208 247 L C 1.698 178.492 176.870 -0.125 0.000 1.077 247 L CA 2.087 57.043 54.840 0.194 0.000 0.747 247 L CB -0.368 41.761 42.059 0.116 0.000 0.896 247 L HN 0.431 nan 8.230 nan 0.000 0.432 248 D N -1.131 119.075 120.400 -0.324 0.000 2.149 248 D HA -0.247 4.388 4.640 -0.008 0.000 0.201 248 D C 2.169 178.087 176.300 -0.636 0.000 0.972 248 D CA 0.694 54.273 54.000 -0.701 0.000 0.835 248 D CB -0.603 40.084 40.800 -0.190 0.000 0.966 248 D HN 0.126 nan 8.370 nan 0.000 0.476 249 R N -0.195 119.942 120.500 -0.605 0.000 2.105 249 R HA -0.190 4.145 4.340 -0.008 0.000 0.239 249 R C 2.113 178.012 176.300 -0.669 0.000 1.135 249 R CA 0.855 56.424 56.100 -0.885 0.000 0.967 249 R CB -0.979 29.064 30.300 -0.428 0.000 0.861 249 R HN 0.349 nan 8.270 nan 0.000 0.442 250 Y N -0.260 119.784 120.300 -0.427 0.000 2.193 250 Y HA -0.212 4.334 4.550 -0.008 0.000 0.285 250 Y C 0.902 176.399 175.900 -0.672 0.000 1.166 250 Y CA 1.768 59.568 58.100 -0.499 0.000 1.181 250 Y CB -0.128 37.975 38.460 -0.596 0.000 0.976 250 Y HN -0.022 nan 8.280 nan 0.000 0.520 251 F N 0.689 120.572 119.950 -0.112 0.000 2.750 251 F HA 0.194 4.716 4.527 -0.008 0.000 0.297 251 F C 0.081 175.821 175.800 -0.101 0.000 1.138 251 F CA -0.348 57.637 58.000 -0.025 0.000 1.346 251 F CB 0.011 39.108 39.000 0.163 0.000 0.965 251 F HN -0.057 nan 8.300 nan 0.000 0.514 252 D N -1.132 119.141 120.400 -0.211 0.000 2.983 252 D HA -0.310 4.325 4.640 -0.008 0.000 0.225 252 D C -0.017 176.303 176.300 0.035 0.000 1.174 252 D CA 0.911 54.810 54.000 -0.169 0.000 0.831 252 D CB -2.129 38.642 40.800 -0.049 0.000 1.104 252 D HN 0.544 nan 8.370 nan 0.000 0.421 253 Y N -3.105 117.247 120.300 0.088 0.000 3.978 253 Y HA -0.337 4.208 4.550 -0.008 0.000 0.219 253 Y C 1.855 177.883 175.900 0.213 0.000 1.153 253 Y CA 0.771 58.974 58.100 0.172 0.000 1.718 253 Y CB -2.124 36.388 38.460 0.086 0.000 1.541 253 Y HN 0.359 nan 8.280 nan 0.000 0.640 254 A N -0.126 122.888 122.820 0.323 0.000 2.125 254 A HA -0.138 4.178 4.320 -0.008 0.000 0.219 254 A C 1.939 179.600 177.584 0.128 0.000 1.156 254 A CA 1.710 53.866 52.037 0.199 0.000 0.671 254 A CB -0.119 18.979 19.000 0.163 0.000 0.794 254 A HN 0.475 nan 8.150 nan 0.000 0.459 255 E N -1.039 119.238 120.200 0.128 0.000 2.498 255 E HA 0.361 4.706 4.350 -0.008 0.000 0.203 255 E C 0.817 177.415 176.600 -0.004 0.000 1.013 255 E CA 0.692 57.046 56.400 -0.077 0.000 0.927 255 E CB 0.342 29.775 29.700 -0.445 0.000 1.012 255 E HN 0.664 nan 8.360 nan 0.000 0.482 256 G N 1.298 110.199 108.800 0.168 0.000 2.408 256 G HA2 -0.106 3.849 3.960 -0.008 0.000 0.682 256 G HA3 -0.106 3.849 3.960 -0.008 0.000 0.682 256 G C -1.069 174.014 174.900 0.306 0.000 1.303 256 G CA -1.064 44.136 45.100 0.167 0.000 0.966 256 G HN 0.025 nan 8.290 nan 0.000 0.560 257 R N -0.358 120.264 120.500 0.203 0.000 2.387 257 R HA 0.518 4.853 4.340 -0.008 0.000 0.314 257 R C 0.229 176.632 176.300 0.172 0.000 0.958 257 R CA -0.795 55.442 56.100 0.228 0.000 0.846 257 R CB 1.480 31.814 30.300 0.056 0.000 1.147 257 R HN 0.460 nan 8.270 nan 0.000 0.447 258 L N 1.827 123.168 121.223 0.196 0.000 2.453 258 L HA 0.157 4.492 4.340 -0.008 0.000 0.272 258 L C 1.174 178.114 176.870 0.116 0.000 1.182 258 L CA -0.030 54.812 54.840 0.003 0.000 0.858 258 L CB 0.586 42.518 42.059 -0.211 0.000 1.120 258 L HN 0.718 nan 8.230 nan 0.000 0.474 259 G N 2.676 111.495 108.800 0.032 0.000 2.349 259 G HA2 0.310 4.265 3.960 -0.008 0.000 0.281 259 G HA3 0.310 4.265 3.960 -0.008 0.000 0.281 259 G C -1.295 173.610 174.900 0.008 0.000 1.182 259 G CA -0.275 44.868 45.100 0.071 0.000 0.899 259 G HN 0.511 nan 8.290 nan 0.000 0.455 260 W N 0.770 122.108 121.300 0.064 0.000 2.820 260 W HA 0.681 5.336 4.660 -0.008 0.000 0.350 260 W C 0.362 176.841 176.519 -0.067 0.000 1.116 260 W CA -0.976 56.391 57.345 0.036 0.000 1.146 260 W CB 1.881 31.356 29.460 0.026 0.000 1.433 260 W HN 0.343 nan 8.180 nan 0.000 0.561 261 R N 0.600 121.239 120.500 0.232 0.000 2.589 261 R HA 0.684 5.019 4.340 -0.008 0.000 0.293 261 R C -0.250 176.165 176.300 0.193 0.000 0.963 261 R CA -0.525 55.641 56.100 0.110 0.000 0.905 261 R CB 1.614 31.901 30.300 -0.021 0.000 1.144 261 R HN 0.383 nan 8.270 nan 0.000 0.459 262 T N 0.888 115.540 114.554 0.164 0.000 2.919 262 T HA 0.650 4.995 4.350 -0.008 0.000 0.282 262 T C -0.245 174.606 174.700 0.251 0.000 1.020 262 T CA -0.923 61.348 62.100 0.285 0.000 0.994 262 T CB 1.009 69.981 68.868 0.173 0.000 1.180 262 T HN 0.199 nan 8.240 nan 0.000 0.566 263 L N 0.581 121.960 121.223 0.260 0.000 2.445 263 L HA 0.539 4.874 4.340 -0.008 0.000 0.262 263 L C -1.300 175.439 176.870 -0.219 0.000 0.974 263 L CA -1.098 53.653 54.840 -0.148 0.000 0.822 263 L CB 2.388 44.117 42.059 -0.550 0.000 1.339 263 L HN 0.595 nan 8.230 nan 0.000 0.409 264 D N 1.612 121.848 120.400 -0.274 0.000 2.252 264 D HA 0.572 5.208 4.640 -0.008 0.000 0.245 264 D C -1.147 174.954 176.300 -0.331 0.000 1.009 264 D CA -0.026 53.862 54.000 -0.185 0.000 0.870 264 D CB 2.324 43.112 40.800 -0.020 0.000 1.251 264 D HN 0.080 nan 8.370 nan 0.000 0.460 265 F N 0.517 120.598 119.950 0.219 0.000 2.493 265 F HA 0.292 4.814 4.527 -0.008 0.000 0.329 265 F C 0.736 176.642 175.800 0.176 0.000 1.126 265 F CA -0.789 57.336 58.000 0.209 0.000 0.937 265 F CB 1.816 40.902 39.000 0.144 0.000 1.146 265 F HN -0.048 nan 8.300 nan 0.000 0.442 266 E N 2.930 123.345 120.200 0.358 0.000 2.114 266 E HA 0.396 4.741 4.350 -0.008 0.000 0.266 266 E C -1.075 175.614 176.600 0.148 0.000 0.896 266 E CA -0.626 55.908 56.400 0.224 0.000 0.750 266 E CB 2.159 32.008 29.700 0.249 0.000 1.121 266 E HN 0.305 nan 8.360 nan 0.000 0.413 267 V N 3.434 123.413 119.914 0.108 0.000 2.498 267 V HA 0.197 4.312 4.120 -0.008 0.000 0.279 267 V C 0.151 176.251 176.094 0.010 0.000 1.048 267 V CA -0.130 62.208 62.300 0.062 0.000 0.967 267 V CB 1.198 33.045 31.823 0.040 0.000 0.988 267 V HN 0.670 nan 8.190 nan 0.000 0.473 268 E N 3.465 123.647 120.200 -0.030 0.000 2.256 268 E HA 0.550 4.895 4.350 -0.008 0.000 0.268 268 E C -1.660 174.898 176.600 -0.070 0.000 0.877 268 E CA -0.604 55.759 56.400 -0.061 0.000 0.757 268 E CB 2.281 31.919 29.700 -0.105 0.000 1.183 268 E HN 0.460 nan 8.360 nan 0.000 0.418 269 V N 5.726 125.609 119.914 -0.051 0.000 2.432 269 V HA 0.342 4.457 4.120 -0.008 0.000 0.275 269 V C -0.004 176.065 176.094 -0.042 0.000 1.043 269 V CA -0.424 61.848 62.300 -0.047 0.000 0.925 269 V CB 0.838 32.639 31.823 -0.037 0.000 0.985 269 V HN 0.592 nan 8.190 nan 0.000 0.466 270 L N 7.063 128.263 121.223 -0.038 0.000 2.346 270 L HA 0.515 4.850 4.340 -0.008 0.000 0.274 270 L C -1.985 174.889 176.870 0.008 0.000 1.007 270 L CA -1.716 53.117 54.840 -0.013 0.000 0.818 270 L CB 2.680 44.737 42.059 -0.003 0.000 1.284 270 L HN 0.416 nan 8.230 nan 0.000 0.424 271 P HA 0.157 nan 4.420 nan 0.000 0.235 271 P C -0.728 176.590 177.300 0.031 0.000 1.725 271 P CA 0.276 63.387 63.100 0.019 0.000 0.894 271 P CB -0.469 31.241 31.700 0.017 0.000 1.704 272 I N -5.752 114.843 120.570 0.042 0.000 2.969 272 I HA 0.656 4.821 4.170 -0.008 0.000 0.307 272 I C 1.091 177.238 176.117 0.050 0.000 1.149 272 I CA -1.324 60.007 61.300 0.051 0.000 1.008 272 I CB 1.566 39.611 38.000 0.076 0.000 1.232 272 I HN -0.249 nan 8.210 nan 0.000 0.435 273 G N 0.870 109.697 108.800 0.046 0.000 2.448 273 G HA2 -0.033 3.922 3.960 -0.008 0.000 0.218 273 G HA3 -0.033 3.922 3.960 -0.008 0.000 0.218 273 G C 0.061 174.993 174.900 0.053 0.000 1.135 273 G CA 0.767 45.892 45.100 0.042 0.000 0.784 273 G HN 0.734 nan 8.290 nan 0.000 0.543 274 D N -2.193 118.257 120.400 0.084 0.000 2.891 274 D HA 0.184 4.819 4.640 -0.008 0.000 0.224 274 D C -0.333 176.061 176.300 0.158 0.000 1.321 274 D CA -0.788 53.290 54.000 0.130 0.000 0.929 274 D CB 1.373 42.252 40.800 0.130 0.000 1.551 274 D HN -0.057 nan 8.370 nan 0.000 0.574 275 F N 3.311 123.294 119.950 0.055 0.000 2.262 275 F HA 0.039 4.561 4.527 -0.008 0.000 0.292 275 F C 1.863 177.678 175.800 0.024 0.000 1.081 275 F CA 1.204 59.222 58.000 0.030 0.000 1.355 275 F CB 0.578 39.587 39.000 0.014 0.000 1.069 275 F HN 0.450 nan 8.300 nan 0.000 0.506 276 Q N -1.284 118.488 119.800 -0.047 0.000 2.113 276 Q HA 0.322 4.657 4.340 -0.008 0.000 0.225 276 Q C 1.234 177.129 176.000 -0.176 0.000 0.786 276 Q CA 0.478 56.163 55.803 -0.197 0.000 0.989 276 Q CB 0.902 29.580 28.738 -0.100 0.000 1.174 276 Q HN 0.338 nan 8.270 nan 0.000 0.470 277 G N 1.237 109.979 108.800 -0.097 0.000 2.196 277 G HA2 -0.336 3.619 3.960 -0.008 0.000 0.268 277 G HA3 -0.336 3.619 3.960 -0.008 0.000 0.268 277 G C 0.288 174.801 174.900 -0.646 0.000 0.975 277 G CA 1.018 45.962 45.100 -0.260 0.000 0.648 277 G HN 0.657 nan 8.290 nan 0.000 0.538 278 T N -3.408 110.753 114.554 -0.656 0.000 2.864 278 T HA 0.792 5.137 4.350 -0.008 0.000 0.299 278 T C 1.230 175.756 174.700 -0.289 0.000 1.166 278 T CA 0.198 61.987 62.100 -0.518 0.000 1.007 278 T CB 1.506 70.275 68.868 -0.166 0.000 1.219 278 T HN 1.246 nan 8.240 nan 0.000 0.506 279 A N 0.708 123.472 122.820 -0.093 0.000 1.908 279 A HA 0.325 4.640 4.320 -0.008 0.000 0.218 279 A C 0.836 178.341 177.584 -0.132 0.000 1.181 279 A CA 1.239 53.173 52.037 -0.171 0.000 0.627 279 A CB -0.420 18.494 19.000 -0.143 0.000 0.818 279 A HN 0.822 nan 8.150 nan 0.000 0.445 280 V N -0.642 119.292 119.914 0.035 0.000 2.567 280 V HA 0.453 4.568 4.120 -0.008 0.000 0.298 280 V C -0.931 175.188 176.094 0.041 0.000 1.047 280 V CA -0.286 62.072 62.300 0.096 0.000 0.880 280 V CB 1.450 33.461 31.823 0.312 0.000 1.009 280 V HN 0.476 nan 8.190 nan 0.000 0.429 281 M N 4.983 124.589 119.600 0.011 0.000 2.114 281 M HA 0.598 5.073 4.480 -0.008 0.000 0.332 281 M C -0.539 175.738 176.300 -0.039 0.000 1.014 281 M CA -0.234 55.048 55.300 -0.031 0.000 0.956 281 M CB 1.127 33.713 32.600 -0.023 0.000 1.551 281 M HN 0.567 nan 8.290 nan 0.000 0.427 282 N N 3.763 122.365 118.700 -0.162 0.000 2.520 282 N HA 0.199 4.934 4.740 -0.008 0.000 0.273 282 N C -1.720 173.658 175.510 -0.220 0.000 1.155 282 N CA 0.254 53.210 53.050 -0.157 0.000 0.967 282 N CB 0.326 38.506 38.487 -0.512 0.000 1.092 282 N HN 0.538 nan 8.380 nan 0.000 0.457 283 Y N 1.482 121.840 120.300 0.096 0.000 2.478 283 Y HA 0.302 4.848 4.550 -0.007 0.000 0.329 283 Y C 1.260 177.242 175.900 0.136 0.000 0.967 283 Y CA -0.576 57.586 58.100 0.103 0.000 1.255 283 Y CB 0.591 39.121 38.460 0.116 0.000 1.103 283 Y HN 0.498 nan 8.280 nan 0.000 0.497 284 N N 1.156 119.934 118.700 0.130 0.000 2.416 284 N HA -0.063 4.672 4.740 -0.008 0.000 0.177 284 N C -0.603 174.978 175.510 0.118 0.000 1.036 284 N CA 0.601 53.718 53.050 0.112 0.000 0.901 284 N CB 0.281 38.735 38.487 -0.054 0.000 0.976 284 N HN 0.600 nan 8.380 nan 0.000 0.444 285 D N 1.043 121.514 120.400 0.120 0.000 2.350 285 D HA 0.058 4.693 4.640 -0.008 0.000 0.249 285 D C 1.390 177.714 176.300 0.039 0.000 1.119 285 D CA -0.208 53.835 54.000 0.072 0.000 0.886 285 D CB 1.780 42.614 40.800 0.056 0.000 1.195 285 D HN -0.079 nan 8.370 nan 0.000 0.437 286 L N 1.594 122.828 121.223 0.018 0.000 2.141 286 L HA -0.181 4.155 4.340 -0.008 0.000 0.209 286 L C 1.138 177.999 176.870 -0.014 0.000 1.094 286 L CA 1.265 56.109 54.840 0.007 0.000 0.763 286 L CB 0.008 42.072 42.059 0.008 0.000 0.908 286 L HN 0.397 nan 8.230 nan 0.000 0.437 287 D N -1.045 119.343 120.400 -0.020 0.000 2.338 287 D HA -0.028 4.607 4.640 -0.008 0.000 0.239 287 D C 0.150 176.402 176.300 -0.080 0.000 1.095 287 D CA 0.153 54.133 54.000 -0.034 0.000 0.888 287 D CB -0.234 40.554 40.800 -0.021 0.000 0.899 287 D HN 0.002 nan 8.370 nan 0.000 0.525 288 V N 1.681 121.515 119.914 -0.134 0.000 2.384 288 V HA 0.242 4.357 4.120 -0.008 0.000 0.287 288 V C -1.306 174.563 176.094 -0.374 0.000 1.020 288 V CA -1.464 60.630 62.300 -0.344 0.000 0.850 288 V CB 2.030 33.596 31.823 -0.428 0.000 0.987 288 V HN -0.055 nan 8.190 nan 0.000 0.436 289 P HA -0.062 nan 4.420 nan 0.000 0.221 289 P C 0.119 177.391 177.300 -0.047 0.000 1.150 289 P CA 0.958 64.025 63.100 -0.055 0.000 0.800 289 P CB 0.042 31.847 31.700 0.175 0.000 0.787 290 Y N -2.579 117.615 120.300 -0.177 0.000 2.316 290 Y HA 0.531 5.076 4.550 -0.008 0.000 0.324 290 Y C 1.745 177.532 175.900 -0.188 0.000 1.267 290 Y CA -0.718 57.075 58.100 -0.512 0.000 1.311 290 Y CB -0.683 37.209 38.460 -0.947 0.000 1.267 290 Y HN -0.412 nan 8.280 nan 0.000 0.516 291 T N 0.810 115.387 114.554 0.038 0.000 3.010 291 T HA 0.261 4.606 4.350 -0.008 0.000 0.252 291 T C 0.026 174.921 174.700 0.325 0.000 1.047 291 T CA 0.325 62.501 62.100 0.127 0.000 1.140 291 T CB -0.070 68.788 68.868 -0.017 0.000 0.885 291 T HN 0.653 nan 8.240 nan 0.000 0.464 292 R N -0.069 120.564 120.500 0.223 0.000 2.680 292 R HA 0.579 4.914 4.340 -0.008 0.000 0.269 292 R C -1.708 174.549 176.300 -0.073 0.000 1.026 292 R CA -0.702 55.482 56.100 0.139 0.000 0.889 292 R CB 1.735 32.028 30.300 -0.011 0.000 1.241 292 R HN 0.087 nan 8.270 nan 0.000 0.463 293 I N 2.726 123.259 120.570 -0.062 0.000 2.389 293 I HA 0.339 4.504 4.170 -0.008 0.000 0.288 293 I C -0.259 175.668 176.117 -0.317 0.000 0.999 293 I CA -0.948 60.228 61.300 -0.206 0.000 1.129 293 I CB 1.395 39.391 38.000 -0.007 0.000 1.288 293 I HN 0.400 nan 8.210 nan 0.000 0.444 294 H N 5.132 124.139 119.070 -0.105 0.000 2.473 294 H HA 0.357 4.908 4.556 -0.008 0.000 0.327 294 H C -0.742 174.292 175.328 -0.491 0.000 1.105 294 H CA -0.458 55.369 56.048 -0.367 0.000 1.280 294 H CB 1.994 31.393 29.762 -0.605 0.000 1.450 294 H HN 0.569 nan 8.280 nan 0.000 0.492 295 E N 2.863 122.835 120.200 -0.380 0.000 2.186 295 E HA 0.158 4.503 4.350 -0.008 0.000 0.255 295 E C -0.328 176.068 176.600 -0.341 0.000 0.881 295 E CA -0.459 55.802 56.400 -0.232 0.000 0.752 295 E CB 0.496 30.249 29.700 0.088 0.000 1.176 295 E HN 0.460 nan 8.360 nan 0.000 0.421 296 F N 3.358 123.247 119.950 -0.101 0.000 2.558 296 F HA -0.006 4.517 4.527 -0.008 0.000 0.298 296 F C 2.372 178.185 175.800 0.022 0.000 1.119 296 F CA 0.590 58.531 58.000 -0.097 0.000 1.451 296 F CB 0.099 39.075 39.000 -0.039 0.000 1.091 296 F HN 0.520 nan 8.300 nan 0.000 0.563 297 R N -0.233 120.314 120.500 0.078 0.000 2.152 297 R HA -0.156 4.180 4.340 -0.008 0.000 0.232 297 R C 1.120 177.502 176.300 0.137 0.000 1.117 297 R CA 1.984 58.185 56.100 0.168 0.000 0.981 297 R CB -1.163 29.120 30.300 -0.028 0.000 0.870 297 R HN 0.305 nan 8.270 nan 0.000 0.451 298 H N -0.880 118.265 119.070 0.124 0.000 2.548 298 H HA 0.142 4.693 4.556 -0.008 0.000 0.268 298 H C 0.988 176.418 175.328 0.170 0.000 0.975 298 H CA 0.836 56.957 56.048 0.122 0.000 1.195 298 H CB 0.080 29.864 29.762 0.036 0.000 1.397 298 H HN 0.174 nan 8.280 nan 0.000 0.572 299 F N -0.649 119.399 119.950 0.163 0.000 2.407 299 F HA -0.055 4.467 4.527 -0.009 0.000 0.299 299 F C 0.378 175.992 175.800 -0.309 0.000 1.097 299 F CA 0.657 58.539 58.000 -0.196 0.000 1.422 299 F CB 0.327 39.300 39.000 -0.044 0.000 1.067 299 F HN 0.265 nan 8.300 nan 0.000 0.539 300 H N -1.439 117.820 119.070 0.314 0.000 2.514 300 H HA 0.174 4.725 4.556 -0.007 0.000 0.226 300 H C -2.054 173.304 175.328 0.049 0.000 1.421 300 H CA -1.313 54.831 56.048 0.160 0.000 1.394 300 H CB 0.386 30.202 29.762 0.089 0.000 1.701 300 H HN -0.130 nan 8.280 nan 0.000 0.515 301 P HA -0.186 nan 4.420 nan 0.000 0.220 301 P C 1.654 178.991 177.300 0.062 0.000 1.148 301 P CA 0.921 64.104 63.100 0.137 0.000 0.803 301 P CB 0.467 32.282 31.700 0.193 0.000 0.782 302 E N 0.584 120.828 120.200 0.073 0.000 2.409 302 E HA -0.126 4.219 4.350 -0.008 0.000 0.198 302 E C 0.525 177.091 176.600 -0.057 0.000 1.024 302 E CA 0.647 57.066 56.400 0.032 0.000 0.861 302 E CB -0.379 29.362 29.700 0.069 0.000 0.788 302 E HN 0.267 nan 8.360 nan 0.000 0.521 303 R N 0.770 121.161 120.500 -0.182 0.000 2.560 303 R HA 0.155 4.490 4.340 -0.008 0.000 0.270 303 R C -0.387 175.717 176.300 -0.327 0.000 1.074 303 R CA -0.269 55.603 56.100 -0.379 0.000 1.140 303 R CB 0.346 30.149 30.300 -0.827 0.000 1.073 303 R HN -0.058 nan 8.270 nan 0.000 0.527 304 D N 1.653 121.925 120.400 -0.212 0.000 2.631 304 D HA 0.072 4.707 4.640 -0.008 0.000 0.227 304 D C -0.814 175.525 176.300 0.066 0.000 1.146 304 D CA 0.002 53.968 54.000 -0.057 0.000 1.009 304 D CB -0.378 40.413 40.800 -0.015 0.000 1.057 304 D HN 0.303 nan 8.370 nan 0.000 0.509 305 Y N 1.809 122.119 120.300 0.017 0.000 2.304 305 Y HA 0.269 4.814 4.550 -0.008 0.000 0.327 305 Y C -1.134 174.769 175.900 0.006 0.000 1.209 305 Y CA -2.424 55.682 58.100 0.010 0.000 1.299 305 Y CB 0.643 39.110 38.460 0.011 0.000 1.249 305 Y HN 0.253 nan 8.280 nan 0.000 0.519 306 P HA -0.035 nan 4.420 nan 0.000 0.269 306 P C 0.222 177.561 177.300 0.065 0.000 1.209 306 P CA -0.019 63.127 63.100 0.077 0.000 0.776 306 P CB 0.876 32.596 31.700 0.034 0.000 0.876 307 T N -3.117 111.467 114.554 0.051 0.000 3.122 307 T HA 0.026 4.371 4.350 -0.008 0.000 0.250 307 T C 0.685 175.404 174.700 0.033 0.000 1.067 307 T CA 0.091 62.218 62.100 0.044 0.000 0.966 307 T CB -0.425 68.469 68.868 0.043 0.000 1.002 307 T HN 0.463 nan 8.240 nan 0.000 0.542 308 D N 0.041 120.457 120.400 0.027 0.000 2.441 308 D HA 0.186 4.821 4.640 -0.008 0.000 0.210 308 D C 0.334 176.644 176.300 0.017 0.000 1.102 308 D CA -0.185 53.828 54.000 0.022 0.000 0.840 308 D CB 0.490 41.301 40.800 0.019 0.000 0.990 308 D HN 0.288 nan 8.370 nan 0.000 0.505 309 K N -0.688 119.717 120.400 0.009 0.000 2.477 309 K HA 0.592 4.908 4.320 -0.008 0.000 0.255 309 K C -1.381 175.207 176.600 -0.019 0.000 0.952 309 K CA -0.597 55.688 56.287 -0.005 0.000 0.826 309 K CB 2.842 35.332 32.500 -0.018 0.000 1.331 309 K HN -0.122 nan 8.250 nan 0.000 0.437 310 T N 0.337 114.877 114.554 -0.024 0.000 2.932 310 T HA 0.420 4.765 4.350 -0.008 0.000 0.318 310 T C -1.756 172.917 174.700 -0.045 0.000 1.265 310 T CA -0.579 61.499 62.100 -0.038 0.000 1.036 310 T CB 1.322 70.195 68.868 0.008 0.000 1.209 310 T HN 0.178 nan 8.240 nan 0.000 0.484 311 V N 5.742 125.628 119.914 -0.046 0.000 2.398 311 V HA 0.634 4.749 4.120 -0.008 0.000 0.286 311 V C 0.299 176.407 176.094 0.022 0.000 1.026 311 V CA -0.742 61.550 62.300 -0.013 0.000 0.868 311 V CB 0.834 32.664 31.823 0.011 0.000 0.982 311 V HN 0.798 nan 8.190 nan 0.000 0.443 312 I N 1.993 122.530 120.570 -0.055 0.000 2.797 312 I HA 0.798 4.963 4.170 -0.008 0.000 0.307 312 I C -0.568 175.544 176.117 -0.007 0.000 1.033 312 I CA -0.985 60.248 61.300 -0.111 0.000 1.071 312 I CB 2.208 39.959 38.000 -0.416 0.000 1.255 312 I HN 0.654 nan 8.210 nan 0.000 0.445 313 M N 3.681 123.297 119.600 0.027 0.000 2.204 313 M HA 0.512 4.987 4.480 -0.008 0.000 0.293 313 M C -1.358 174.950 176.300 0.013 0.000 0.994 313 M CA -0.462 54.927 55.300 0.148 0.000 0.925 313 M CB 1.854 34.731 32.600 0.461 0.000 1.577 313 M HN 0.673 nan 8.290 nan 0.000 0.439 314 R N 2.771 123.232 120.500 -0.065 0.000 2.297 314 R HA 0.326 4.662 4.340 -0.008 0.000 0.308 314 R C -0.735 175.522 176.300 -0.072 0.000 1.029 314 R CA -0.456 55.481 56.100 -0.271 0.000 0.929 314 R CB 1.339 31.305 30.300 -0.556 0.000 1.046 314 R HN 0.602 nan 8.270 nan 0.000 0.461 315 E N 3.102 123.211 120.200 -0.152 0.000 2.145 315 E HA 0.221 4.567 4.350 -0.008 0.000 0.270 315 E C -1.407 175.061 176.600 -0.219 0.000 0.906 315 E CA -0.620 55.759 56.400 -0.034 0.000 0.761 315 E CB 0.808 30.626 29.700 0.195 0.000 1.116 315 E HN 0.406 nan 8.360 nan 0.000 0.408 316 Y N 1.548 121.799 120.300 -0.082 0.000 2.393 316 Y HA 0.328 4.873 4.550 -0.008 0.000 0.341 316 Y C 0.268 176.125 175.900 -0.071 0.000 0.988 316 Y CA -0.827 57.258 58.100 -0.025 0.000 1.078 316 Y CB 2.220 40.679 38.460 -0.001 0.000 1.203 316 Y HN 0.340 nan 8.280 nan 0.000 0.453 317 S N 4.086 119.858 115.700 0.120 0.000 2.525 317 S HA 0.840 5.305 4.470 -0.008 0.000 0.290 317 S C -0.660 174.006 174.600 0.109 0.000 1.152 317 S CA -0.695 57.551 58.200 0.078 0.000 1.072 317 S CB 0.451 63.669 63.200 0.029 0.000 1.027 317 S HN 0.820 nan 8.310 nan 0.000 0.500 318 R N 2.361 122.929 120.500 0.113 0.000 2.781 318 R HA 0.444 4.779 4.340 -0.008 0.000 0.269 318 R C -1.206 175.207 176.300 0.187 0.000 1.025 318 R CA -0.988 55.204 56.100 0.153 0.000 0.914 318 R CB 0.326 30.713 30.300 0.145 0.000 1.236 318 R HN 0.512 nan 8.270 nan 0.000 0.465 319 F N 1.957 121.949 119.950 0.069 0.000 2.569 319 F HA 0.161 4.683 4.527 -0.008 0.000 0.395 319 F C 0.426 176.271 175.800 0.076 0.000 1.028 319 F CA 0.261 58.308 58.000 0.077 0.000 1.158 319 F CB 0.431 39.473 39.000 0.070 0.000 1.023 319 F HN 0.710 nan 8.300 nan 0.000 0.547 320 A N 6.469 129.167 122.820 -0.203 0.000 2.462 320 A HA 0.291 4.606 4.320 -0.008 0.000 0.243 320 A C -0.035 177.393 177.584 -0.259 0.000 1.076 320 A CA -0.507 51.437 52.037 -0.154 0.000 0.773 320 A CB 0.260 19.208 19.000 -0.088 0.000 1.010 320 A HN 0.777 nan 8.150 nan 0.000 0.493 321 E N 0.949 121.109 120.200 -0.067 0.000 2.259 321 E HA 0.168 4.513 4.350 -0.008 0.000 0.257 321 E C -0.248 176.322 176.600 -0.051 0.000 0.998 321 E CA -0.842 55.547 56.400 -0.019 0.000 0.866 321 E CB 0.625 30.362 29.700 0.063 0.000 1.220 321 E HN 0.631 nan 8.360 nan 0.000 0.415 322 D N 0.969 121.339 120.400 -0.049 0.000 2.172 322 D HA -0.187 4.448 4.640 -0.008 0.000 0.196 322 D C 0.549 176.804 176.300 -0.075 0.000 0.999 322 D CA 1.658 55.603 54.000 -0.091 0.000 0.856 322 D CB -0.180 40.553 40.800 -0.112 0.000 0.934 322 D HN 0.438 nan 8.370 nan 0.000 0.453 323 D N -0.361 120.012 120.400 -0.045 0.000 2.643 323 D HA 0.115 4.750 4.640 -0.008 0.000 0.244 323 D C -0.324 175.956 176.300 -0.033 0.000 1.257 323 D CA -0.456 53.523 54.000 -0.035 0.000 0.831 323 D CB 0.130 40.918 40.800 -0.020 0.000 1.043 323 D HN -0.137 nan 8.370 nan 0.000 0.488 324 D N 0.494 120.865 120.400 -0.048 0.000 2.277 324 D HA 0.199 4.835 4.640 -0.008 0.000 0.250 324 D C -0.136 176.084 176.300 -0.133 0.000 1.032 324 D CA -0.429 53.540 54.000 -0.052 0.000 0.947 324 D CB 1.356 42.140 40.800 -0.028 0.000 1.159 324 D HN -0.001 nan 8.370 nan 0.000 0.460 325 E N 1.615 121.710 120.200 -0.175 0.000 2.290 325 E HA 0.187 4.533 4.350 -0.008 0.000 0.277 325 E C -2.282 173.922 176.600 -0.661 0.000 1.035 325 E CA -1.527 54.631 56.400 -0.404 0.000 0.873 325 E CB 0.690 30.159 29.700 -0.386 0.000 1.029 325 E HN 0.032 nan 8.360 nan 0.000 0.419 326 P HA 0.041 nan 4.420 nan 0.000 0.276 326 P C -0.710 176.075 177.300 -0.858 0.000 1.235 326 P CA 0.372 62.978 63.100 -0.825 0.000 0.772 326 P CB 0.602 31.357 31.700 -1.575 0.000 0.871 327 Y N 1.321 121.578 120.300 -0.070 0.000 2.817 327 Y HA 0.237 4.782 4.550 -0.008 0.000 0.257 327 Y C 0.524 176.468 175.900 0.073 0.000 1.055 327 Y CA 0.094 58.094 58.100 -0.166 0.000 1.319 327 Y CB 0.283 38.478 38.460 -0.442 0.000 1.481 327 Y HN 0.193 nan 8.280 nan 0.000 0.471 328 Y N 1.227 121.885 120.300 0.596 0.000 2.350 328 Y HA 0.436 4.981 4.550 -0.007 0.000 0.338 328 Y C -2.606 173.315 175.900 0.034 0.000 0.961 328 Y CA -3.221 55.062 58.100 0.307 0.000 1.100 328 Y CB 1.148 39.621 38.460 0.022 0.000 1.179 328 Y HN -0.188 nan 8.280 nan 0.000 0.454 329 P HA 0.075 nan 4.420 nan 0.000 0.265 329 P C 0.502 177.605 177.300 -0.328 0.000 1.193 329 P CA 0.431 63.008 63.100 -0.872 0.000 0.765 329 P CB 0.943 31.856 31.700 -1.312 0.000 0.823 330 I N 1.731 122.198 120.570 -0.171 0.000 2.286 330 I HA -0.196 3.969 4.170 -0.008 0.000 0.245 330 I C 0.817 177.114 176.117 0.301 0.000 1.104 330 I CA 0.970 62.338 61.300 0.113 0.000 1.397 330 I CB -0.445 37.660 38.000 0.175 0.000 1.072 330 I HN 0.473 nan 8.210 nan 0.000 0.417 331 N N 1.121 119.937 118.700 0.193 0.000 2.776 331 N HA -0.145 4.590 4.740 -0.008 0.000 0.249 331 N C 0.304 175.922 175.510 0.181 0.000 1.111 331 N CA 0.897 54.066 53.050 0.198 0.000 0.711 331 N CB -1.301 37.248 38.487 0.104 0.000 1.065 331 N HN 0.546 nan 8.380 nan 0.000 0.556 332 T N -3.247 111.413 114.554 0.176 0.000 2.795 332 T HA 0.069 4.414 4.350 -0.008 0.000 0.314 332 T C 1.258 176.011 174.700 0.087 0.000 1.069 332 T CA 0.409 62.579 62.100 0.116 0.000 1.071 332 T CB 1.120 70.054 68.868 0.110 0.000 0.988 332 T HN 0.327 nan 8.240 nan 0.000 0.543 333 E N 0.609 120.842 120.200 0.056 0.000 2.209 333 E HA -0.170 4.176 4.350 -0.008 0.000 0.196 333 E C 2.178 178.797 176.600 0.032 0.000 0.993 333 E CA 1.115 57.539 56.400 0.039 0.000 0.819 333 E CB -0.599 29.115 29.700 0.023 0.000 0.745 333 E HN 0.812 nan 8.360 nan 0.000 0.477 334 A N 1.052 123.893 122.820 0.034 0.000 1.968 334 A HA -0.156 4.159 4.320 -0.008 0.000 0.217 334 A C 1.772 179.360 177.584 0.007 0.000 1.169 334 A CA 1.417 53.465 52.037 0.018 0.000 0.638 334 A CB -0.248 18.767 19.000 0.025 0.000 0.812 334 A HN 0.278 nan 8.150 nan 0.000 0.446 335 D N -0.103 120.314 120.400 0.029 0.000 2.117 335 D HA -0.134 4.502 4.640 -0.008 0.000 0.197 335 D C 2.098 178.388 176.300 -0.016 0.000 0.987 335 D CA 1.051 55.042 54.000 -0.015 0.000 0.829 335 D CB -0.321 40.525 40.800 0.076 0.000 0.961 335 D HN 0.426 nan 8.370 nan 0.000 0.460 336 R N 0.674 121.207 120.500 0.056 0.000 2.120 336 R HA -0.021 4.315 4.340 -0.008 0.000 0.234 336 R C 2.272 178.577 176.300 0.009 0.000 1.123 336 R CA 1.049 57.185 56.100 0.059 0.000 0.975 336 R CB -0.157 30.184 30.300 0.069 0.000 0.866 336 R HN 0.089 nan 8.270 nan 0.000 0.446 337 A N 1.165 123.977 122.820 -0.014 0.000 1.929 337 A HA -0.074 4.241 4.320 -0.008 0.000 0.216 337 A C 2.116 179.648 177.584 -0.086 0.000 1.176 337 A CA 0.682 52.693 52.037 -0.043 0.000 0.628 337 A CB -0.397 18.579 19.000 -0.039 0.000 0.816 337 A HN 0.210 nan 8.150 nan 0.000 0.444 338 L N -0.843 120.323 121.223 -0.095 0.000 2.017 338 L HA -0.162 4.174 4.340 -0.008 0.000 0.208 338 L C 2.534 179.322 176.870 -0.136 0.000 1.073 338 L CA 1.722 56.468 54.840 -0.157 0.000 0.745 338 L CB -0.334 41.666 42.059 -0.098 0.000 0.894 338 L HN 0.485 nan 8.230 nan 0.000 0.432 339 L N 0.233 121.419 121.223 -0.063 0.000 2.042 339 L HA -0.174 4.161 4.340 -0.008 0.000 0.210 339 L C 2.603 179.475 176.870 0.003 0.000 1.076 339 L CA 2.146 56.991 54.840 0.008 0.000 0.749 339 L CB -0.831 41.248 42.059 0.033 0.000 0.893 339 L HN 0.208 nan 8.230 nan 0.000 0.432 340 A N -1.803 120.998 122.820 -0.032 0.000 1.933 340 A HA -0.198 4.118 4.320 -0.008 0.000 0.218 340 A C 2.268 179.795 177.584 -0.095 0.000 1.175 340 A CA 2.234 54.244 52.037 -0.046 0.000 0.628 340 A CB -1.170 17.807 19.000 -0.040 0.000 0.814 340 A HN 0.517 nan 8.150 nan 0.000 0.444 341 T N -1.314 113.145 114.554 -0.159 0.000 2.708 341 T HA -0.152 4.193 4.350 -0.008 0.000 0.266 341 T C 1.714 176.241 174.700 -0.288 0.000 1.037 341 T CA 1.765 63.714 62.100 -0.252 0.000 1.146 341 T CB -0.449 68.200 68.868 -0.366 0.000 0.865 341 T HN 0.618 nan 8.240 nan 0.000 0.435 342 Y N 0.932 121.109 120.300 -0.204 0.000 2.314 342 Y HA 0.007 4.552 4.550 -0.008 0.000 0.293 342 Y C 2.818 178.522 175.900 -0.327 0.000 1.129 342 Y CA 0.496 58.415 58.100 -0.302 0.000 1.201 342 Y CB -0.017 38.352 38.460 -0.152 0.000 0.999 342 Y HN 0.009 nan 8.280 nan 0.000 0.541 343 R N -0.130 120.332 120.500 -0.063 0.000 2.120 343 R HA -0.152 4.184 4.340 -0.008 0.000 0.234 343 R C 2.436 178.655 176.300 -0.134 0.000 1.123 343 R CA 1.002 57.039 56.100 -0.106 0.000 0.975 343 R CB -0.429 29.846 30.300 -0.041 0.000 0.866 343 R HN 0.310 nan 8.270 nan 0.000 0.446 344 A N 1.092 123.831 122.820 -0.135 0.000 1.930 344 A HA -0.121 4.194 4.320 -0.008 0.000 0.217 344 A C 2.062 179.543 177.584 -0.172 0.000 1.175 344 A CA 0.906 52.866 52.037 -0.128 0.000 0.627 344 A CB -0.258 18.672 19.000 -0.117 0.000 0.815 344 A HN 0.138 nan 8.150 nan 0.000 0.443 345 R N -0.450 119.870 120.500 -0.301 0.000 2.096 345 R HA -0.091 4.244 4.340 -0.008 0.000 0.235 345 R C 2.440 178.573 176.300 -0.278 0.000 1.127 345 R CA 1.297 57.121 56.100 -0.460 0.000 0.968 345 R CB -0.690 28.953 30.300 -1.096 0.000 0.861 345 R HN 0.530 nan 8.270 nan 0.000 0.440 346 A N 1.454 124.083 122.820 -0.319 0.000 1.902 346 A HA -0.166 4.149 4.320 -0.008 0.000 0.217 346 A C 2.156 179.711 177.584 -0.048 0.000 1.181 346 A CA 1.304 53.099 52.037 -0.403 0.000 0.623 346 A CB -0.340 18.106 19.000 -0.924 0.000 0.818 346 A HN 0.139 nan 8.150 nan 0.000 0.443 347 K N -0.067 120.305 120.400 -0.047 0.000 2.155 347 K HA -0.058 4.257 4.320 -0.008 0.000 0.203 347 K C 2.096 178.732 176.600 0.059 0.000 1.052 347 K CA 1.337 57.640 56.287 0.028 0.000 0.948 347 K CB -0.151 32.348 32.500 -0.002 0.000 0.728 347 K HN 0.438 nan 8.250 nan 0.000 0.448 348 S N 1.246 116.973 115.700 0.046 0.000 2.368 348 S HA -0.163 4.302 4.470 -0.008 0.000 0.225 348 S C 1.721 176.406 174.600 0.142 0.000 1.030 348 S CA 1.560 59.805 58.200 0.075 0.000 0.999 348 S CB -0.216 63.015 63.200 0.052 0.000 0.844 348 S HN 0.396 nan 8.310 nan 0.000 0.459 349 E N 1.037 121.373 120.200 0.226 0.000 2.153 349 E HA -0.094 4.251 4.350 -0.008 0.000 0.194 349 E C 1.961 178.703 176.600 0.237 0.000 0.988 349 E CA 1.455 58.039 56.400 0.307 0.000 0.811 349 E CB -0.416 29.590 29.700 0.510 0.000 0.746 349 E HN 0.416 nan 8.360 nan 0.000 0.466 350 T N -0.080 114.609 114.554 0.225 0.000 2.737 350 T HA -0.111 4.234 4.350 -0.008 0.000 0.265 350 T C 1.825 176.579 174.700 0.090 0.000 1.038 350 T CA 1.384 63.572 62.100 0.146 0.000 1.144 350 T CB -0.448 68.504 68.868 0.140 0.000 0.866 350 T HN 0.337 nan 8.240 nan 0.000 0.434 351 A N 1.782 124.656 122.820 0.091 0.000 1.902 351 A HA -0.088 4.227 4.320 -0.008 0.000 0.217 351 A C 2.554 180.183 177.584 0.075 0.000 1.181 351 A CA 2.122 54.202 52.037 0.070 0.000 0.623 351 A CB -0.689 18.349 19.000 0.062 0.000 0.818 351 A HN 0.599 nan 8.150 nan 0.000 0.443 352 S N -1.225 114.531 115.700 0.094 0.000 2.470 352 S HA 0.058 4.524 4.470 -0.008 0.000 0.222 352 S C 1.170 175.828 174.600 0.097 0.000 1.024 352 S CA 1.073 59.328 58.200 0.092 0.000 0.931 352 S CB -0.139 63.121 63.200 0.100 0.000 0.791 352 S HN 1.064 nan 8.310 nan 0.000 0.513 353 S N 0.052 115.818 115.700 0.109 0.000 3.101 353 S HA 0.402 4.867 4.470 -0.008 0.000 0.252 353 S C -0.031 174.628 174.600 0.098 0.000 0.920 353 S CA -0.607 57.658 58.200 0.110 0.000 1.158 353 S CB -0.423 62.853 63.200 0.128 0.000 1.125 353 S HN 0.365 nan 8.310 nan 0.000 0.608 354 K N 0.400 120.840 120.400 0.067 0.000 3.129 354 K HA -0.117 4.198 4.320 -0.008 0.000 0.273 354 K C -0.708 175.887 176.600 -0.008 0.000 1.123 354 K CA 0.738 57.032 56.287 0.012 0.000 0.800 354 K CB -2.204 30.305 32.500 0.015 0.000 1.238 354 K HN 0.468 nan 8.250 nan 0.000 0.492 355 V N 2.095 122.006 119.914 -0.005 0.000 2.383 355 V HA 0.316 4.431 4.120 -0.008 0.000 0.275 355 V C 0.592 176.554 176.094 -0.219 0.000 1.036 355 V CA -0.521 61.677 62.300 -0.169 0.000 0.889 355 V CB 1.166 32.827 31.823 -0.270 0.000 0.985 355 V HN 0.155 nan 8.190 nan 0.000 0.459 356 L N 5.100 126.166 121.223 -0.262 0.000 2.322 356 L HA 0.614 4.949 4.340 -0.008 0.000 0.279 356 L C -0.862 175.827 176.870 -0.303 0.000 1.036 356 L CA -0.326 54.443 54.840 -0.118 0.000 0.807 356 L CB 1.355 43.403 42.059 -0.018 0.000 1.226 356 L HN 0.437 nan 8.230 nan 0.000 0.433 357 F N 0.692 120.625 119.950 -0.028 0.000 2.426 357 F HA 0.727 5.249 4.527 -0.008 0.000 0.348 357 F C 0.674 176.397 175.800 -0.129 0.000 1.124 357 F CA -0.625 57.348 58.000 -0.044 0.000 1.008 357 F CB 1.862 40.859 39.000 -0.005 0.000 1.139 357 F HN 0.405 nan 8.300 nan 0.000 0.452 358 G N 0.415 109.092 108.800 -0.205 0.000 2.694 358 G HA2 0.671 4.626 3.960 -0.008 0.000 0.290 358 G HA3 0.671 4.626 3.960 -0.008 0.000 0.290 358 G C -0.417 173.894 174.900 -0.981 0.000 1.386 358 G CA -0.440 44.222 45.100 -0.730 0.000 0.872 358 G HN 1.101 nan 8.290 nan 0.000 0.475 359 G N -0.348 107.683 108.800 -1.282 0.000 2.728 359 G HA2 -0.040 3.915 3.960 -0.008 0.000 0.294 359 G HA3 -0.040 3.915 3.960 -0.008 0.000 0.294 359 G C 1.029 175.786 174.900 -0.238 0.000 1.342 359 G CA 0.723 45.415 45.100 -0.680 0.000 0.866 359 G HN 1.460 nan 8.290 nan 0.000 0.534 360 R N -0.506 119.936 120.500 -0.098 0.000 2.075 360 R HA 0.096 4.431 4.340 -0.008 0.000 0.232 360 R C 2.506 178.903 176.300 0.161 0.000 1.126 360 R CA 1.958 58.081 56.100 0.039 0.000 0.963 360 R CB -0.401 29.934 30.300 0.058 0.000 0.858 360 R HN 0.483 nan 8.270 nan 0.000 0.435 361 L N 0.760 122.011 121.223 0.047 0.000 2.068 361 L HA 0.088 4.423 4.340 -0.008 0.000 0.204 361 L C 2.670 179.632 176.870 0.153 0.000 1.076 361 L CA 1.213 56.107 54.840 0.090 0.000 0.753 361 L CB -0.668 41.306 42.059 -0.142 0.000 0.910 361 L HN 0.468 nan 8.230 nan 0.000 0.439 362 G N -1.795 107.009 108.800 0.006 0.000 2.679 362 G HA2 -0.129 3.826 3.960 -0.008 0.000 0.212 362 G HA3 -0.129 3.826 3.960 -0.008 0.000 0.212 362 G C 1.377 176.389 174.900 0.187 0.000 1.137 362 G CA 1.060 46.230 45.100 0.117 0.000 0.787 362 G HN 0.267 nan 8.290 nan 0.000 0.534 363 T N -1.563 113.083 114.554 0.153 0.000 3.009 363 T HA 0.142 4.487 4.350 -0.008 0.000 0.267 363 T C 0.133 174.989 174.700 0.259 0.000 0.942 363 T CA -0.427 61.763 62.100 0.149 0.000 0.883 363 T CB 0.114 69.008 68.868 0.044 0.000 1.192 363 T HN 0.280 nan 8.240 nan 0.000 0.524 364 Y N 3.050 123.462 120.300 0.187 0.000 3.057 364 Y HA -0.218 4.328 4.550 -0.007 0.000 0.192 364 Y C -0.746 175.197 175.900 0.072 0.000 1.448 364 Y CA 0.155 58.356 58.100 0.168 0.000 1.065 364 Y CB -1.579 36.931 38.460 0.084 0.000 1.369 364 Y HN 0.214 nan 8.280 nan 0.000 0.460 365 Q N 1.508 121.325 119.800 0.028 0.000 2.379 365 Q HA 0.265 4.600 4.340 -0.008 0.000 0.278 365 Q C -1.153 174.907 176.000 0.101 0.000 1.068 365 Q CA -0.975 54.821 55.803 -0.012 0.000 0.816 365 Q CB 1.747 30.506 28.738 0.034 0.000 1.387 365 Q HN 0.350 nan 8.270 nan 0.000 0.413 366 Y N 2.024 122.354 120.300 0.050 0.000 2.377 366 Y HA 0.401 4.946 4.550 -0.009 0.000 0.330 366 Y C -1.057 174.919 175.900 0.126 0.000 1.108 366 Y CA 0.098 58.299 58.100 0.168 0.000 1.308 366 Y CB 0.436 39.035 38.460 0.232 0.000 1.216 366 Y HN 0.520 nan 8.280 nan 0.000 0.518 367 L N 6.557 127.357 121.223 -0.705 0.000 2.381 367 L HA 0.308 4.643 4.340 -0.008 0.000 0.274 367 L C -0.634 175.795 176.870 -0.734 0.000 0.988 367 L CA -1.039 53.480 54.840 -0.535 0.000 0.824 367 L CB 1.625 43.559 42.059 -0.209 0.000 1.263 367 L HN 0.628 nan 8.230 nan 0.000 0.410 368 D N 2.380 122.496 120.400 -0.474 0.000 2.368 368 D HA 0.151 4.786 4.640 -0.008 0.000 0.240 368 D C 1.137 177.325 176.300 -0.187 0.000 1.169 368 D CA -0.063 53.800 54.000 -0.228 0.000 0.906 368 D CB 1.297 42.040 40.800 -0.094 0.000 1.187 368 D HN 0.475 nan 8.370 nan 0.000 0.435 369 M N 0.947 120.528 119.600 -0.032 0.000 2.088 369 M HA -0.265 4.210 4.480 -0.008 0.000 0.256 369 M C 2.036 178.327 176.300 -0.015 0.000 1.071 369 M CA 1.577 56.863 55.300 -0.023 0.000 1.097 369 M CB -0.612 31.994 32.600 0.011 0.000 1.315 369 M HN 0.522 nan 8.290 nan 0.000 0.406 370 H N -0.628 118.360 119.070 -0.136 0.000 2.423 370 H HA -0.045 4.506 4.556 -0.008 0.000 0.297 370 H C 1.813 177.125 175.328 -0.027 0.000 1.075 370 H CA 1.287 57.294 56.048 -0.069 0.000 1.342 370 H CB -0.539 29.014 29.762 -0.349 0.000 1.395 370 H HN 0.351 nan 8.280 nan 0.000 0.530 371 M N 1.082 120.313 119.600 -0.615 0.000 2.288 371 M HA 0.126 4.601 4.480 -0.008 0.000 0.266 371 M C 2.703 178.944 176.300 -0.098 0.000 1.072 371 M CA 1.071 56.160 55.300 -0.352 0.000 1.132 371 M CB -1.021 31.337 32.600 -0.405 0.000 1.386 371 M HN 0.422 nan 8.290 nan 0.000 0.432 372 A N 0.781 123.569 122.820 -0.054 0.000 1.877 372 A HA -0.139 4.176 4.320 -0.008 0.000 0.216 372 A C 2.270 179.921 177.584 0.113 0.000 1.186 372 A CA 1.494 53.605 52.037 0.124 0.000 0.620 372 A CB -0.837 18.251 19.000 0.146 0.000 0.822 372 A HN 0.432 nan 8.150 nan 0.000 0.443 373 I N -0.352 120.255 120.570 0.062 0.000 2.202 373 I HA -0.239 3.926 4.170 -0.008 0.000 0.242 373 I C 2.974 179.085 176.117 -0.009 0.000 1.091 373 I CA 1.025 62.358 61.300 0.055 0.000 1.368 373 I CB -0.339 37.774 38.000 0.188 0.000 1.058 373 I HN 0.341 nan 8.210 nan 0.000 0.410 374 A N -0.290 122.546 122.820 0.028 0.000 1.908 374 A HA -0.252 4.063 4.320 -0.008 0.000 0.218 374 A C 2.490 180.075 177.584 0.002 0.000 1.181 374 A CA 2.281 54.328 52.037 0.016 0.000 0.627 374 A CB -0.840 18.181 19.000 0.035 0.000 0.818 374 A HN 0.402 nan 8.150 nan 0.000 0.445 375 S N -0.520 115.201 115.700 0.036 0.000 2.368 375 S HA -0.028 4.437 4.470 -0.008 0.000 0.225 375 S C 2.192 176.807 174.600 0.024 0.000 1.030 375 S CA 1.540 59.810 58.200 0.117 0.000 0.999 375 S CB -0.491 62.872 63.200 0.270 0.000 0.844 375 S HN 0.821 nan 8.310 nan 0.000 0.459 376 A N 1.666 124.302 122.820 -0.307 0.000 1.883 376 A HA 0.005 4.320 4.320 -0.008 0.000 0.217 376 A C 2.189 179.602 177.584 -0.286 0.000 1.186 376 A CA 1.570 53.171 52.037 -0.727 0.000 0.624 376 A CB -0.940 17.454 19.000 -1.010 0.000 0.822 376 A HN 0.582 nan 8.150 nan 0.000 0.444 377 L N -0.696 120.411 121.223 -0.193 0.000 2.127 377 L HA -0.238 4.097 4.340 -0.008 0.000 0.211 377 L C 2.458 179.343 176.870 0.024 0.000 1.089 377 L CA 1.702 56.490 54.840 -0.088 0.000 0.757 377 L CB -0.615 41.366 42.059 -0.131 0.000 0.899 377 L HN 0.504 nan 8.230 nan 0.000 0.434 378 N N 0.075 118.782 118.700 0.010 0.000 2.135 378 N HA -0.209 4.527 4.740 -0.008 0.000 0.186 378 N C 1.924 177.462 175.510 0.048 0.000 1.027 378 N CA 1.160 54.233 53.050 0.038 0.000 0.849 378 N CB -0.074 38.443 38.487 0.051 0.000 1.002 378 N HN 0.204 nan 8.380 nan 0.000 0.425 379 M N -0.915 118.723 119.600 0.063 0.000 2.117 379 M HA -0.213 4.262 4.480 -0.008 0.000 0.262 379 M C 1.864 178.198 176.300 0.057 0.000 1.065 379 M CA 1.440 56.789 55.300 0.082 0.000 1.114 379 M CB -0.306 32.391 32.600 0.161 0.000 1.361 379 M HN 0.310 nan 8.290 nan 0.000 0.408 380 Y N 1.681 121.944 120.300 -0.062 0.000 2.097 380 Y HA -0.327 4.217 4.550 -0.008 0.000 0.282 380 Y C 1.800 177.685 175.900 -0.025 0.000 1.152 380 Y CA 2.426 60.493 58.100 -0.056 0.000 1.136 380 Y CB -0.652 37.749 38.460 -0.098 0.000 0.975 380 Y HN 0.365 nan 8.280 nan 0.000 0.498 381 D N -0.190 120.143 120.400 -0.112 0.000 2.092 381 D HA -0.206 4.429 4.640 -0.008 0.000 0.193 381 D C 1.624 177.831 176.300 -0.157 0.000 0.994 381 D CA 2.189 56.093 54.000 -0.159 0.000 0.828 381 D CB -0.547 40.246 40.800 -0.012 0.000 0.963 381 D HN 0.608 nan 8.370 nan 0.000 0.450 382 N N -0.988 117.667 118.700 -0.075 0.000 2.415 382 N HA 0.035 4.770 4.740 -0.008 0.000 0.174 382 N C 1.418 176.909 175.510 -0.031 0.000 1.048 382 N CA 0.071 53.098 53.050 -0.039 0.000 0.895 382 N CB 1.132 39.618 38.487 -0.003 0.000 1.036 382 N HN -0.026 nan 8.380 nan 0.000 0.449 383 V N 0.056 119.950 119.914 -0.034 0.000 2.950 383 V HA 0.118 4.233 4.120 -0.008 0.000 0.231 383 V C 1.796 177.883 176.094 -0.013 0.000 1.205 383 V CA 0.198 62.493 62.300 -0.008 0.000 1.239 383 V CB -0.197 31.638 31.823 0.020 0.000 1.050 383 V HN 0.139 nan 8.190 nan 0.000 0.498 384 L N 0.332 121.537 121.223 -0.031 0.000 2.023 384 L HA -0.031 4.304 4.340 -0.008 0.000 0.205 384 L C 2.724 179.569 176.870 -0.041 0.000 1.073 384 L CA 1.721 56.559 54.840 -0.002 0.000 0.745 384 L CB -0.484 41.602 42.059 0.044 0.000 0.900 384 L HN 0.412 nan 8.230 nan 0.000 0.435 385 A N 0.628 123.290 122.820 -0.262 0.000 1.883 385 A HA -0.150 4.166 4.320 -0.008 0.000 0.217 385 A C -0.253 177.245 177.584 -0.143 0.000 1.186 385 A CA 1.762 53.605 52.037 -0.323 0.000 0.624 385 A CB -1.890 16.629 19.000 -0.802 0.000 0.822 385 A HN 0.319 nan 8.150 nan 0.000 0.444 386 P HA -0.178 nan 4.420 nan 0.000 0.218 386 P C 1.499 178.799 177.300 0.000 0.000 1.149 386 P CA 1.427 64.497 63.100 -0.050 0.000 0.817 386 P CB -0.271 31.407 31.700 -0.036 0.000 0.785 387 H N 0.064 119.104 119.070 -0.049 0.000 2.299 387 H HA -0.036 4.515 4.556 -0.008 0.000 0.302 387 H C 1.799 177.117 175.328 -0.017 0.000 1.078 387 H CA 1.357 57.392 56.048 -0.022 0.000 1.323 387 H CB -0.521 29.236 29.762 -0.009 0.000 1.381 387 H HN 0.040 nan 8.280 nan 0.000 0.498 388 L N 0.143 121.367 121.223 0.002 0.000 2.056 388 L HA -0.123 4.212 4.340 -0.008 0.000 0.207 388 L C 3.083 179.913 176.870 -0.067 0.000 1.078 388 L CA 1.010 55.828 54.840 -0.035 0.000 0.749 388 L CB -0.362 41.724 42.059 0.045 0.000 0.901 388 L HN 0.199 nan 8.230 nan 0.000 0.433 389 R N -0.123 120.346 120.500 -0.053 0.000 2.057 389 R HA -0.116 4.219 4.340 -0.008 0.000 0.229 389 R C 1.381 177.646 176.300 -0.058 0.000 1.136 389 R CA 1.643 57.717 56.100 -0.044 0.000 0.952 389 R CB 0.121 30.398 30.300 -0.037 0.000 0.848 389 R HN 0.330 nan 8.270 nan 0.000 0.430 390 D N -2.492 117.865 120.400 -0.071 0.000 2.455 390 D HA 0.139 4.774 4.640 -0.008 0.000 0.228 390 D C 0.850 177.099 176.300 -0.085 0.000 1.070 390 D CA 1.026 54.989 54.000 -0.062 0.000 0.881 390 D CB 1.281 42.056 40.800 -0.040 0.000 1.087 390 D HN 0.497 nan 8.370 nan 0.000 0.498 391 G N 1.132 109.841 108.800 -0.151 0.000 2.176 391 G HA2 -0.272 3.683 3.960 -0.008 0.000 0.232 391 G HA3 -0.272 3.683 3.960 -0.008 0.000 0.232 391 G C 0.474 175.321 174.900 -0.089 0.000 0.986 391 G CA 0.182 45.166 45.100 -0.193 0.000 0.643 391 G HN 0.231 nan 8.290 nan 0.000 0.522 392 V N 2.341 122.242 119.914 -0.022 0.000 2.644 392 V HA 0.209 4.324 4.120 -0.008 0.000 0.305 392 V C -0.906 175.296 176.094 0.181 0.000 1.053 392 V CA -0.224 62.109 62.300 0.056 0.000 1.186 392 V CB 0.443 32.291 31.823 0.042 0.000 0.895 392 V HN 0.216 nan 8.190 nan 0.000 0.490 393 P HA -0.003 nan 4.420 nan 0.000 0.266 393 P C 0.902 178.269 177.300 0.110 0.000 1.186 393 P CA 0.291 63.484 63.100 0.155 0.000 0.767 393 P CB 0.452 32.201 31.700 0.082 0.000 0.820 394 L N 1.067 122.296 121.223 0.009 0.000 2.109 394 L HA -0.052 4.283 4.340 -0.008 0.000 0.207 394 L C 1.456 178.324 176.870 -0.003 0.000 1.086 394 L CA 0.756 55.557 54.840 -0.065 0.000 0.760 394 L CB -0.354 41.594 42.059 -0.184 0.000 0.910 394 L HN 0.352 nan 8.230 nan 0.000 0.437 395 L N 0.000 121.232 121.223 0.015 0.000 2.949 395 L HA 0.000 4.335 4.340 -0.008 0.000 0.249 395 L CA 0.000 54.857 54.840 0.028 0.000 0.813 395 L CB 0.000 42.078 42.059 0.033 0.000 0.961 395 L HN 0.000 nan 8.230 nan 0.000 0.502