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 1ixo_1_D DATA FIRST_RESID 2 DATA SEQUENCE AELLLGVNID HIATLRNARG TAYPDPVQAA FIAEQAGADG ITVHLREDRR DATA SEQUENCE HITDRDVRIL RQTLDTRMNL EMAVTEEMLA IAVETKPHFC CLVPEXXXXX DATA SEQUENCE XXEGGLDVAG QRDKMRDACK RLADAGIQVS LFIDADEEQI KAAAEVGAPF DATA SEQUENCE IEIHTGCYAD AKTDAEQAQE LARIAKAATF AASLGLKVNA GHGLTYHNVK DATA SEQUENCE AIAAIPEMHE LNIGHAIIGR AVMTGLKDAV AEMKRLMLEA RG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.591 177.584 0.011 0.000 1.274 2 A CA 0.000 52.053 52.037 0.026 0.000 0.836 2 A CB 0.000 19.024 19.000 0.040 0.000 0.831 3 E N 1.220 121.421 120.200 0.002 0.000 2.585 3 E HA 0.063 4.412 4.350 -0.001 0.000 0.252 3 E C -0.735 175.831 176.600 -0.055 0.000 0.981 3 E CA 0.137 56.525 56.400 -0.021 0.000 0.943 3 E CB 0.271 29.959 29.700 -0.020 0.000 0.923 3 E HN 0.477 nan 8.360 nan 0.000 0.486 4 L N 5.976 127.164 121.223 -0.058 0.000 2.367 4 L HA 0.182 4.522 4.340 -0.001 0.000 0.275 4 L C -0.247 176.554 176.870 -0.115 0.000 1.129 4 L CA -0.198 54.590 54.840 -0.088 0.000 0.839 4 L CB 0.354 42.379 42.059 -0.056 0.000 1.133 4 L HN 0.407 nan 8.230 nan 0.000 0.453 5 L N 5.052 126.164 121.223 -0.185 0.000 2.360 5 L HA 0.420 4.759 4.340 -0.001 0.000 0.271 5 L C -0.530 176.262 176.870 -0.131 0.000 1.057 5 L CA -0.760 53.980 54.840 -0.166 0.000 0.803 5 L CB 1.703 43.619 42.059 -0.238 0.000 1.207 5 L HN 0.475 nan 8.230 nan 0.000 0.445 6 L N 1.313 122.475 121.223 -0.101 0.000 2.319 6 L HA 0.693 5.033 4.340 -0.001 0.000 0.281 6 L C -0.091 176.727 176.870 -0.087 0.000 1.005 6 L CA 0.101 54.889 54.840 -0.087 0.000 0.828 6 L CB 1.380 43.400 42.059 -0.066 0.000 1.227 6 L HN 0.525 nan 8.230 nan 0.000 0.415 7 G N 4.802 113.544 108.800 -0.097 0.000 2.335 7 G HA2 0.559 4.519 3.960 -0.001 0.000 0.316 7 G HA3 0.559 4.519 3.960 -0.001 0.000 0.316 7 G C -1.191 173.660 174.900 -0.083 0.000 1.129 7 G CA -0.439 44.602 45.100 -0.097 0.000 0.899 7 G HN 0.474 nan 8.290 nan 0.000 0.448 8 V N 3.468 123.340 119.914 -0.070 0.000 2.407 8 V HA 0.260 4.380 4.120 -0.001 0.000 0.278 8 V C -0.061 175.988 176.094 -0.076 0.000 1.037 8 V CA -1.158 61.103 62.300 -0.066 0.000 0.900 8 V CB 1.471 33.266 31.823 -0.047 0.000 0.983 8 V HN 0.727 nan 8.190 nan 0.000 0.459 9 N N 4.992 123.637 118.700 -0.092 0.000 2.426 9 N HA 0.302 5.042 4.740 -0.001 0.000 0.257 9 N C 0.382 175.815 175.510 -0.129 0.000 1.002 9 N CA -0.498 52.483 53.050 -0.116 0.000 0.942 9 N CB 1.368 39.771 38.487 -0.141 0.000 1.112 9 N HN 0.746 nan 8.380 nan 0.000 0.499 10 I N -0.383 120.117 120.570 -0.115 0.000 3.891 10 I HA 0.239 4.409 4.170 -0.001 0.000 0.331 10 I C 0.203 176.244 176.117 -0.127 0.000 1.406 10 I CA -0.326 60.918 61.300 -0.092 0.000 1.139 10 I CB 0.173 38.139 38.000 -0.057 0.000 1.056 10 I HN 0.106 nan 8.210 nan 0.000 0.399 11 D N 1.973 122.226 120.400 -0.246 0.000 2.133 11 D HA -0.221 4.418 4.640 -0.001 0.000 0.195 11 D C 1.721 177.952 176.300 -0.114 0.000 0.997 11 D CA 1.746 55.496 54.000 -0.418 0.000 0.840 11 D CB -0.299 40.061 40.800 -0.732 0.000 0.947 11 D HN 0.501 nan 8.370 nan 0.000 0.452 12 H N -0.188 118.827 119.070 -0.091 0.000 2.567 12 H HA 0.026 4.582 4.556 -0.001 0.000 0.276 12 H C 1.909 177.249 175.328 0.020 0.000 1.016 12 H CA 0.018 56.074 56.048 0.014 0.000 1.186 12 H CB 0.030 29.854 29.762 0.103 0.000 1.351 12 H HN 0.202 nan 8.280 nan 0.000 0.605 13 I N -0.037 120.597 120.570 0.107 0.000 2.277 13 I HA -0.093 4.077 4.170 -0.001 0.000 0.243 13 I C 2.464 178.622 176.117 0.069 0.000 1.094 13 I CA 0.986 62.332 61.300 0.077 0.000 1.393 13 I CB -1.145 36.882 38.000 0.046 0.000 1.078 13 I HN 0.159 nan 8.210 nan 0.000 0.417 14 A N 0.462 123.313 122.820 0.052 0.000 1.972 14 A HA -0.172 4.148 4.320 -0.001 0.000 0.219 14 A C 2.388 180.028 177.584 0.093 0.000 1.169 14 A CA 2.180 54.254 52.037 0.062 0.000 0.635 14 A CB -1.007 18.029 19.000 0.060 0.000 0.810 14 A HN 0.397 nan 8.150 nan 0.000 0.446 15 T N 0.068 114.699 114.554 0.128 0.000 2.720 15 T HA -0.150 4.199 4.350 -0.001 0.000 0.268 15 T C 1.803 176.532 174.700 0.048 0.000 1.037 15 T CA 1.610 63.774 62.100 0.108 0.000 1.144 15 T CB -0.321 68.592 68.868 0.075 0.000 0.864 15 T HN 0.320 nan 8.240 nan 0.000 0.444 16 L N 1.190 122.445 121.223 0.053 0.000 2.093 16 L HA 0.111 4.451 4.340 -0.001 0.000 0.208 16 L C 2.458 179.343 176.870 0.025 0.000 1.085 16 L CA 1.620 56.486 54.840 0.042 0.000 0.755 16 L CB -0.594 41.503 42.059 0.063 0.000 0.904 16 L HN 0.080 nan 8.230 nan 0.000 0.435 17 R N -0.493 120.020 120.500 0.021 0.000 2.061 17 R HA -0.169 4.170 4.340 -0.001 0.000 0.230 17 R C 1.858 178.126 176.300 -0.053 0.000 1.140 17 R CA 1.826 57.908 56.100 -0.030 0.000 0.940 17 R CB -0.329 29.960 30.300 -0.019 0.000 0.839 17 R HN 0.367 nan 8.270 nan 0.000 0.429 18 N N 0.609 119.299 118.700 -0.017 0.000 2.513 18 N HA -0.114 4.625 4.740 -0.001 0.000 0.187 18 N C 1.053 176.547 175.510 -0.027 0.000 1.056 18 N CA 1.135 54.172 53.050 -0.021 0.000 0.907 18 N CB -0.142 38.349 38.487 0.006 0.000 0.954 18 N HN 0.359 nan 8.380 nan 0.000 0.445 19 A N -0.138 122.669 122.820 -0.022 0.000 2.239 19 A HA 0.089 4.409 4.320 -0.001 0.000 0.209 19 A C 1.916 179.483 177.584 -0.029 0.000 1.171 19 A CA 0.787 52.812 52.037 -0.020 0.000 0.768 19 A CB -0.061 18.934 19.000 -0.008 0.000 0.790 19 A HN 0.200 nan 8.150 nan 0.000 0.478 20 R N -2.702 117.766 120.500 -0.054 0.000 2.504 20 R HA 0.248 4.587 4.340 -0.001 0.000 0.341 20 R C 0.962 177.209 176.300 -0.089 0.000 0.905 20 R CA 1.047 57.108 56.100 -0.065 0.000 1.133 20 R CB -0.548 29.711 30.300 -0.069 0.000 1.704 20 R HN 0.691 nan 8.270 nan 0.000 0.503 21 G N 0.843 109.589 108.800 -0.089 0.000 2.175 21 G HA2 -0.381 3.579 3.960 -0.001 0.000 0.265 21 G HA3 -0.381 3.579 3.960 -0.001 0.000 0.265 21 G C 0.336 175.158 174.900 -0.130 0.000 0.979 21 G CA 1.112 46.160 45.100 -0.087 0.000 0.663 21 G HN 0.688 nan 8.290 nan 0.000 0.533 22 T N -3.121 111.294 114.554 -0.231 0.000 2.810 22 T HA 0.737 5.087 4.350 -0.001 0.000 0.277 22 T C 1.537 176.042 174.700 -0.325 0.000 0.973 22 T CA 0.400 62.279 62.100 -0.368 0.000 0.949 22 T CB 1.760 70.106 68.868 -0.871 0.000 1.075 22 T HN 1.201 nan 8.240 nan 0.000 0.537 23 A N -0.310 122.332 122.820 -0.296 0.000 2.147 23 A HA 0.321 4.641 4.320 -0.001 0.000 0.211 23 A C 0.443 177.989 177.584 -0.064 0.000 1.160 23 A CA -0.151 51.816 52.037 -0.116 0.000 0.781 23 A CB -0.682 18.316 19.000 -0.004 0.000 0.842 23 A HN 0.847 nan 8.150 nan 0.000 0.475 24 Y N -0.692 119.621 120.300 0.021 0.000 2.387 24 Y HA 0.725 5.274 4.550 -0.001 0.000 0.330 24 Y C -2.908 173.006 175.900 0.024 0.000 1.133 24 Y CA -4.470 53.644 58.100 0.023 0.000 1.152 24 Y CB 0.367 38.839 38.460 0.020 0.000 1.215 24 Y HN -0.087 nan 8.280 nan 0.000 0.466 25 P HA 0.068 nan 4.420 nan 0.000 0.278 25 P C -0.995 176.375 177.300 0.116 0.000 1.238 25 P CA -0.182 63.033 63.100 0.192 0.000 0.794 25 P CB 1.495 33.279 31.700 0.140 0.000 0.955 26 D N 2.707 123.174 120.400 0.111 0.000 2.280 26 D HA 0.175 4.815 4.640 -0.001 0.000 0.243 26 D C -1.589 174.749 176.300 0.064 0.000 1.129 26 D CA -2.198 51.850 54.000 0.080 0.000 0.848 26 D CB 1.198 42.051 40.800 0.090 0.000 1.107 26 D HN 0.065 nan 8.370 nan 0.000 0.471 27 P HA -0.152 nan 4.420 nan 0.000 0.217 27 P C 1.567 178.872 177.300 0.008 0.000 1.148 27 P CA 0.555 63.665 63.100 0.018 0.000 0.828 27 P CB 0.438 32.138 31.700 -0.000 0.000 0.783 28 V N -0.128 119.797 119.914 0.018 0.000 2.407 28 V HA -0.283 3.836 4.120 -0.001 0.000 0.248 28 V C 2.669 178.807 176.094 0.075 0.000 1.055 28 V CA 2.051 64.351 62.300 0.000 0.000 1.049 28 V CB -1.206 30.641 31.823 0.039 0.000 0.662 28 V HN 0.229 nan 8.190 nan 0.000 0.455 29 Q N 0.099 119.984 119.800 0.142 0.000 2.046 29 Q HA -0.169 4.171 4.340 -0.001 0.000 0.200 29 Q C 2.274 178.370 176.000 0.161 0.000 0.975 29 Q CA 1.793 57.722 55.803 0.210 0.000 0.836 29 Q CB -0.312 28.511 28.738 0.141 0.000 0.896 29 Q HN 0.589 nan 8.270 nan 0.000 0.428 30 A N 0.920 123.793 122.820 0.088 0.000 1.940 30 A HA -0.170 4.149 4.320 -0.001 0.000 0.219 30 A C 2.278 179.886 177.584 0.041 0.000 1.176 30 A CA 1.814 53.887 52.037 0.060 0.000 0.631 30 A CB -0.982 18.041 19.000 0.037 0.000 0.814 30 A HN 0.588 nan 8.150 nan 0.000 0.446 31 A N -1.377 121.440 122.820 -0.005 0.000 1.930 31 A HA 0.022 4.342 4.320 -0.001 0.000 0.217 31 A C 2.015 179.571 177.584 -0.047 0.000 1.175 31 A CA 1.297 53.291 52.037 -0.072 0.000 0.627 31 A CB -0.705 18.191 19.000 -0.175 0.000 0.815 31 A HN 0.504 nan 8.150 nan 0.000 0.443 32 F N -0.000 119.953 119.950 0.005 0.000 2.102 32 F HA -0.162 4.364 4.527 -0.001 0.000 0.298 32 F C 2.201 178.002 175.800 0.003 0.000 1.105 32 F CA 1.424 59.427 58.000 0.004 0.000 1.239 32 F CB -0.241 38.763 39.000 0.006 0.000 0.991 32 F HN 0.130 nan 8.300 nan 0.000 0.474 33 I N -0.244 120.448 120.570 0.203 0.000 2.179 33 I HA -0.340 3.829 4.170 -0.001 0.000 0.242 33 I C 2.645 178.805 176.117 0.073 0.000 1.088 33 I CA 1.261 62.628 61.300 0.111 0.000 1.357 33 I CB -0.752 37.297 38.000 0.082 0.000 1.051 33 I HN 0.107 nan 8.210 nan 0.000 0.409 34 A N 0.369 123.222 122.820 0.054 0.000 1.902 34 A HA -0.214 4.105 4.320 -0.001 0.000 0.217 34 A C 2.192 179.790 177.584 0.022 0.000 1.181 34 A CA 1.612 53.665 52.037 0.026 0.000 0.623 34 A CB -0.598 18.405 19.000 0.005 0.000 0.818 34 A HN 0.454 nan 8.150 nan 0.000 0.443 35 E N -0.522 119.695 120.200 0.028 0.000 2.265 35 E HA -0.180 4.169 4.350 -0.001 0.000 0.196 35 E C 1.482 178.107 176.600 0.041 0.000 0.996 35 E CA 1.079 57.494 56.400 0.025 0.000 0.832 35 E CB -0.095 29.619 29.700 0.022 0.000 0.756 35 E HN 0.732 nan 8.360 nan 0.000 0.491 36 Q N -0.967 118.868 119.800 0.059 0.000 2.220 36 Q HA 0.228 4.568 4.340 -0.001 0.000 0.205 36 Q C 0.631 176.651 176.000 0.033 0.000 0.865 36 Q CA -0.025 55.808 55.803 0.050 0.000 0.960 36 Q CB 1.165 29.941 28.738 0.063 0.000 1.097 36 Q HN 0.103 nan 8.270 nan 0.000 0.493 37 A N -0.894 121.943 122.820 0.028 0.000 2.635 37 A HA 0.579 4.899 4.320 -0.001 0.000 0.279 37 A C 1.020 178.612 177.584 0.015 0.000 1.122 37 A CA 0.338 52.388 52.037 0.022 0.000 0.965 37 A CB 0.585 19.601 19.000 0.026 0.000 1.221 37 A HN 0.296 nan 8.150 nan 0.000 0.566 38 G N -1.512 107.293 108.800 0.008 0.000 2.367 38 G HA2 0.276 4.235 3.960 -0.001 0.000 0.181 38 G HA3 0.276 4.235 3.960 -0.001 0.000 0.181 38 G C 0.441 175.333 174.900 -0.013 0.000 1.000 38 G CA -0.005 45.094 45.100 -0.002 0.000 0.693 38 G HN 1.485 nan 8.290 nan 0.000 0.480 39 A N 0.602 123.415 122.820 -0.012 0.000 2.401 39 A HA 0.600 4.920 4.320 -0.001 0.000 0.259 39 A C 0.755 178.323 177.584 -0.027 0.000 1.103 39 A CA 0.593 52.615 52.037 -0.026 0.000 0.789 39 A CB 0.373 19.358 19.000 -0.025 0.000 1.035 39 A HN 0.168 nan 8.150 nan 0.000 0.491 40 D N 1.205 121.580 120.400 -0.041 0.000 2.407 40 D HA 0.240 4.879 4.640 -0.001 0.000 0.208 40 D C 0.691 176.970 176.300 -0.036 0.000 1.083 40 D CA 1.120 55.097 54.000 -0.038 0.000 0.844 40 D CB 0.882 41.651 40.800 -0.053 0.000 0.967 40 D HN 0.702 nan 8.370 nan 0.000 0.506 41 G N 0.356 109.130 108.800 -0.044 0.000 2.677 41 G HA2 0.503 4.463 3.960 -0.001 0.000 0.291 41 G HA3 0.503 4.463 3.960 -0.001 0.000 0.291 41 G C -1.629 173.244 174.900 -0.044 0.000 1.435 41 G CA -0.456 44.624 45.100 -0.034 0.000 0.826 41 G HN -0.106 nan 8.290 nan 0.000 0.491 42 I N 0.758 121.307 120.570 -0.034 0.000 2.545 42 I HA 0.523 4.692 4.170 -0.001 0.000 0.292 42 I C -0.254 175.839 176.117 -0.040 0.000 1.040 42 I CA -0.610 60.662 61.300 -0.046 0.000 1.068 42 I CB 1.749 39.715 38.000 -0.057 0.000 1.251 42 I HN 0.350 nan 8.210 nan 0.000 0.424 43 T N 5.620 120.139 114.554 -0.057 0.000 2.807 43 T HA 0.690 5.040 4.350 -0.001 0.000 0.279 43 T C -0.327 174.339 174.700 -0.058 0.000 0.993 43 T CA -0.574 61.492 62.100 -0.056 0.000 0.970 43 T CB 2.055 70.873 68.868 -0.082 0.000 0.950 43 T HN 0.443 nan 8.240 nan 0.000 0.441 44 V N 0.765 120.661 119.914 -0.030 0.000 2.760 44 V HA 0.540 4.659 4.120 -0.001 0.000 0.309 44 V C -0.795 175.338 176.094 0.066 0.000 1.077 44 V CA -1.014 61.275 62.300 -0.020 0.000 0.910 44 V CB 1.755 33.568 31.823 -0.016 0.000 1.008 44 V HN 1.053 nan 8.190 nan 0.000 0.424 45 H N 4.923 123.969 119.070 -0.040 0.000 2.597 45 H HA 0.487 5.043 4.556 -0.001 0.000 0.303 45 H C -0.750 174.664 175.328 0.143 0.000 1.057 45 H CA -0.914 55.164 56.048 0.050 0.000 1.261 45 H CB 1.498 31.310 29.762 0.084 0.000 1.397 45 H HN 0.803 nan 8.280 nan 0.000 0.461 46 L N 7.450 128.862 121.223 0.316 0.000 2.401 46 L HA 0.225 4.565 4.340 -0.001 0.000 0.283 46 L C 0.009 176.936 176.870 0.096 0.000 1.151 46 L CA -0.182 54.751 54.840 0.154 0.000 0.942 46 L CB -0.347 41.778 42.059 0.111 0.000 1.283 46 L HN 0.711 nan 8.230 nan 0.000 0.442 47 R N 2.059 122.478 120.500 -0.135 0.000 2.490 47 R HA -0.033 4.306 4.340 -0.001 0.000 0.280 47 R C 0.950 177.195 176.300 -0.092 0.000 1.077 47 R CA -0.220 55.739 56.100 -0.234 0.000 1.065 47 R CB 0.987 31.002 30.300 -0.475 0.000 1.003 47 R HN 0.523 nan 8.270 nan 0.000 0.470 48 E N 1.609 121.782 120.200 -0.045 0.000 2.171 48 E HA -0.236 4.113 4.350 -0.001 0.000 0.197 48 E C 0.728 177.301 176.600 -0.045 0.000 0.997 48 E CA 2.008 58.393 56.400 -0.025 0.000 0.810 48 E CB 0.117 29.811 29.700 -0.008 0.000 0.738 48 E HN 0.649 nan 8.360 nan 0.000 0.467 49 D N -0.900 119.453 120.400 -0.078 0.000 2.328 49 D HA -0.048 4.591 4.640 -0.001 0.000 0.226 49 D C 0.002 176.249 176.300 -0.089 0.000 1.066 49 D CA -0.075 53.878 54.000 -0.078 0.000 0.861 49 D CB -0.018 40.728 40.800 -0.090 0.000 0.912 49 D HN -0.068 nan 8.370 nan 0.000 0.521 50 R N 0.065 120.508 120.500 -0.094 0.000 3.387 50 R HA -0.235 4.105 4.340 -0.001 0.000 0.254 50 R C 1.214 177.458 176.300 -0.093 0.000 1.006 50 R CA 0.645 56.701 56.100 -0.073 0.000 0.677 50 R CB -2.650 27.630 30.300 -0.034 0.000 1.063 50 R HN 0.415 nan 8.270 nan 0.000 0.453 51 R N 0.266 120.654 120.500 -0.186 0.000 2.088 51 R HA -0.183 4.156 4.340 -0.001 0.000 0.232 51 R C 1.852 178.091 176.300 -0.103 0.000 1.136 51 R CA 2.359 58.341 56.100 -0.196 0.000 0.926 51 R CB -0.053 30.044 30.300 -0.339 0.000 0.837 51 R HN 0.835 nan 8.270 nan 0.000 0.429 52 H N -1.428 117.616 119.070 -0.044 0.000 2.343 52 H HA 0.206 4.762 4.556 -0.001 0.000 0.322 52 H C 0.733 176.051 175.328 -0.017 0.000 1.194 52 H CA -0.838 55.200 56.048 -0.017 0.000 1.780 52 H CB -0.231 29.543 29.762 0.020 0.000 1.521 52 H HN -0.015 nan 8.280 nan 0.000 0.638 53 I N 3.842 124.653 120.570 0.401 0.000 2.710 53 I HA -0.021 4.148 4.170 -0.001 0.000 0.286 53 I C 0.993 177.171 176.117 0.101 0.000 1.181 53 I CA 0.575 61.973 61.300 0.164 0.000 1.430 53 I CB 0.862 38.933 38.000 0.119 0.000 1.367 53 I HN 0.597 nan 8.210 nan 0.000 0.577 54 T N 1.344 115.930 114.554 0.053 0.000 2.905 54 T HA 0.334 4.684 4.350 -0.001 0.000 0.283 54 T C 0.812 175.527 174.700 0.024 0.000 1.031 54 T CA -0.771 61.347 62.100 0.030 0.000 1.002 54 T CB 1.894 70.772 68.868 0.018 0.000 1.200 54 T HN 0.521 nan 8.240 nan 0.000 0.560 55 D N 0.386 120.796 120.400 0.016 0.000 2.144 55 D HA -0.115 4.524 4.640 -0.001 0.000 0.199 55 D C 2.159 178.466 176.300 0.011 0.000 0.984 55 D CA 1.280 55.289 54.000 0.014 0.000 0.834 55 D CB 0.006 40.811 40.800 0.010 0.000 0.955 55 D HN 0.608 nan 8.370 nan 0.000 0.465 56 R N 1.685 122.191 120.500 0.011 0.000 2.075 56 R HA -0.098 4.242 4.340 -0.001 0.000 0.232 56 R C 1.521 177.827 176.300 0.009 0.000 1.126 56 R CA 1.302 57.408 56.100 0.010 0.000 0.963 56 R CB -0.842 29.465 30.300 0.010 0.000 0.858 56 R HN -0.058 nan 8.270 nan 0.000 0.435 57 D N 0.650 121.057 120.400 0.011 0.000 2.106 57 D HA -0.147 4.493 4.640 -0.001 0.000 0.191 57 D C 2.030 178.330 176.300 -0.000 0.000 0.997 57 D CA 1.941 55.945 54.000 0.006 0.000 0.834 57 D CB -0.353 40.454 40.800 0.011 0.000 0.956 57 D HN 0.128 nan 8.370 nan 0.000 0.448 58 V N 0.818 120.736 119.914 0.006 0.000 2.295 58 V HA -0.252 3.868 4.120 -0.001 0.000 0.246 58 V C 2.592 178.686 176.094 -0.001 0.000 1.049 58 V CA 1.957 64.260 62.300 0.004 0.000 1.024 58 V CB -0.494 31.337 31.823 0.015 0.000 0.648 58 V HN 0.149 nan 8.190 nan 0.000 0.447 59 R N 0.050 120.552 120.500 0.003 0.000 2.080 59 R HA -0.177 4.162 4.340 -0.001 0.000 0.236 59 R C 2.250 178.549 176.300 -0.002 0.000 1.137 59 R CA 2.217 58.318 56.100 0.002 0.000 0.943 59 R CB -0.390 29.913 30.300 0.006 0.000 0.846 59 R HN 0.480 nan 8.270 nan 0.000 0.431 60 I N 0.472 121.041 120.570 -0.001 0.000 2.202 60 I HA -0.254 3.916 4.170 -0.001 0.000 0.242 60 I C 2.148 178.249 176.117 -0.027 0.000 1.091 60 I CA 0.539 61.837 61.300 -0.003 0.000 1.368 60 I CB -0.250 37.754 38.000 0.008 0.000 1.058 60 I HN 0.221 nan 8.210 nan 0.000 0.410 61 L N 0.860 122.059 121.223 -0.040 0.000 2.042 61 L HA -0.224 4.115 4.340 -0.001 0.000 0.210 61 L C 2.564 179.393 176.870 -0.069 0.000 1.076 61 L CA 1.757 56.551 54.840 -0.077 0.000 0.749 61 L CB -0.992 41.029 42.059 -0.063 0.000 0.893 61 L HN 0.147 nan 8.230 nan 0.000 0.432 62 R N -0.493 119.986 120.500 -0.036 0.000 2.200 62 R HA -0.145 4.195 4.340 -0.001 0.000 0.234 62 R C 2.030 178.315 176.300 -0.024 0.000 1.127 62 R CA 1.404 57.489 56.100 -0.025 0.000 0.989 62 R CB -0.137 30.157 30.300 -0.010 0.000 0.869 62 R HN 0.560 nan 8.270 nan 0.000 0.459 63 Q N -1.991 117.794 119.800 -0.025 0.000 2.396 63 Q HA 0.067 4.407 4.340 -0.001 0.000 0.209 63 Q C 1.142 177.131 176.000 -0.017 0.000 0.906 63 Q CA 1.242 57.039 55.803 -0.011 0.000 0.927 63 Q CB 0.925 29.666 28.738 0.006 0.000 1.069 63 Q HN 0.498 nan 8.270 nan 0.000 0.523 64 T N -2.258 112.254 114.554 -0.070 0.000 3.023 64 T HA 0.235 4.584 4.350 -0.001 0.000 0.249 64 T C 0.780 175.313 174.700 -0.278 0.000 1.050 64 T CA -0.338 61.678 62.100 -0.141 0.000 1.088 64 T CB -0.003 68.722 68.868 -0.237 0.000 0.946 64 T HN -0.020 nan 8.240 nan 0.000 0.480 65 L N 2.674 123.759 121.223 -0.230 0.000 2.578 65 L HA 0.116 4.455 4.340 -0.001 0.000 0.279 65 L C 1.498 178.304 176.870 -0.107 0.000 1.227 65 L CA 0.188 54.907 54.840 -0.202 0.000 0.900 65 L CB 0.386 42.373 42.059 -0.121 0.000 1.144 65 L HN 0.196 nan 8.230 nan 0.000 0.496 66 D N 0.061 120.413 120.400 -0.079 0.000 2.301 66 D HA -0.077 4.562 4.640 -0.001 0.000 0.206 66 D C 1.441 177.732 176.300 -0.015 0.000 0.979 66 D CA 1.119 55.115 54.000 -0.006 0.000 0.874 66 D CB 0.473 41.303 40.800 0.051 0.000 0.968 66 D HN 0.746 nan 8.370 nan 0.000 0.510 67 T N -2.142 112.394 114.554 -0.031 0.000 2.759 67 T HA 0.421 4.770 4.350 -0.001 0.000 0.181 67 T C 0.036 174.709 174.700 -0.045 0.000 0.682 67 T CA -0.363 61.716 62.100 -0.034 0.000 2.176 67 T CB 0.216 69.067 68.868 -0.029 0.000 2.720 67 T HN 0.058 nan 8.240 nan 0.000 0.380 68 R N -0.258 120.223 120.500 -0.030 0.000 2.707 68 R HA 0.665 5.004 4.340 -0.001 0.000 0.272 68 R C -1.047 175.290 176.300 0.062 0.000 1.011 68 R CA -0.918 55.181 56.100 -0.001 0.000 0.893 68 R CB 0.610 30.861 30.300 -0.082 0.000 1.233 68 R HN 0.702 nan 8.270 nan 0.000 0.464 69 M N 1.832 121.481 119.600 0.082 0.000 2.277 69 M HA 0.426 4.906 4.480 -0.001 0.000 0.350 69 M C -0.876 175.529 176.300 0.174 0.000 1.180 69 M CA -0.342 55.008 55.300 0.083 0.000 1.103 69 M CB 1.196 33.820 32.600 0.040 0.000 1.577 69 M HN 0.783 nan 8.290 nan 0.000 0.459 70 N N 5.316 124.087 118.700 0.118 0.000 2.524 70 N HA 0.297 5.036 4.740 -0.001 0.000 0.261 70 N C -1.938 173.599 175.510 0.044 0.000 0.998 70 N CA -0.409 52.714 53.050 0.123 0.000 0.915 70 N CB 0.969 39.455 38.487 -0.002 0.000 1.187 70 N HN 0.848 nan 8.380 nan 0.000 0.507 71 L N 2.707 123.962 121.223 0.054 0.000 2.325 71 L HA 0.287 4.627 4.340 -0.001 0.000 0.284 71 L C 0.056 176.920 176.870 -0.009 0.000 1.089 71 L CA -0.235 54.621 54.840 0.027 0.000 0.836 71 L CB 0.279 42.358 42.059 0.033 0.000 1.184 71 L HN 0.535 nan 8.230 nan 0.000 0.444 72 E N 6.747 126.923 120.200 -0.039 0.000 2.283 72 E HA 0.493 4.842 4.350 -0.001 0.000 0.278 72 E C -0.529 175.989 176.600 -0.137 0.000 1.027 72 E CA -0.270 56.024 56.400 -0.176 0.000 0.843 72 E CB 1.541 31.032 29.700 -0.348 0.000 1.062 72 E HN 0.544 nan 8.360 nan 0.000 0.401 73 M N -0.469 119.026 119.600 -0.176 0.000 2.643 73 M HA 0.626 5.106 4.480 -0.001 0.000 0.276 73 M C -1.553 174.725 176.300 -0.037 0.000 1.200 73 M CA -1.033 54.249 55.300 -0.030 0.000 0.863 73 M CB 1.445 34.066 32.600 0.034 0.000 1.711 73 M HN 0.377 nan 8.290 nan 0.000 0.492 74 A N 1.279 124.123 122.820 0.041 0.000 2.304 74 A HA 0.709 5.029 4.320 -0.001 0.000 0.271 74 A C -0.254 177.346 177.584 0.027 0.000 1.091 74 A CA -0.725 51.333 52.037 0.034 0.000 0.812 74 A CB 0.745 19.782 19.000 0.061 0.000 1.056 74 A HN 0.731 nan 8.150 nan 0.000 0.489 75 V N 2.350 122.278 119.914 0.024 0.000 2.356 75 V HA 0.489 4.609 4.120 -0.001 0.000 0.258 75 V C 0.494 176.600 176.094 0.020 0.000 1.065 75 V CA 0.594 62.907 62.300 0.021 0.000 0.935 75 V CB -0.382 31.453 31.823 0.020 0.000 1.061 75 V HN 1.122 nan 8.190 nan 0.000 0.484 76 T N 0.192 114.757 114.554 0.019 0.000 2.853 76 T HA 0.388 4.737 4.350 -0.001 0.000 0.311 76 T C 0.525 175.234 174.700 0.014 0.000 1.307 76 T CA -0.729 61.381 62.100 0.016 0.000 1.019 76 T CB 2.174 71.053 68.868 0.018 0.000 1.264 76 T HN 0.274 nan 8.240 nan 0.000 0.497 77 E N 0.815 121.021 120.200 0.011 0.000 2.085 77 E HA -0.182 4.167 4.350 -0.001 0.000 0.194 77 E C 1.700 178.306 176.600 0.009 0.000 0.994 77 E CA 1.631 58.036 56.400 0.009 0.000 0.801 77 E CB -0.103 29.601 29.700 0.007 0.000 0.743 77 E HN 0.907 nan 8.360 nan 0.000 0.453 78 E N 0.050 120.256 120.200 0.010 0.000 2.023 78 E HA -0.211 4.139 4.350 -0.001 0.000 0.196 78 E C 1.952 178.560 176.600 0.013 0.000 1.003 78 E CA 1.334 57.740 56.400 0.010 0.000 0.809 78 E CB 0.042 29.748 29.700 0.010 0.000 0.755 78 E HN 0.072 nan 8.360 nan 0.000 0.449 79 M N 0.477 120.088 119.600 0.018 0.000 2.117 79 M HA -0.139 4.341 4.480 -0.001 0.000 0.262 79 M C 2.502 178.812 176.300 0.017 0.000 1.065 79 M CA 1.213 56.526 55.300 0.022 0.000 1.114 79 M CB -1.070 31.548 32.600 0.031 0.000 1.361 79 M HN 0.230 nan 8.290 nan 0.000 0.408 80 L N -0.350 120.881 121.223 0.013 0.000 2.046 80 L HA -0.181 4.159 4.340 -0.001 0.000 0.208 80 L C 2.708 179.581 176.870 0.005 0.000 1.077 80 L CA 1.186 56.031 54.840 0.008 0.000 0.747 80 L CB -0.885 41.178 42.059 0.007 0.000 0.896 80 L HN 0.282 nan 8.230 nan 0.000 0.432 81 A N 0.309 123.132 122.820 0.006 0.000 1.877 81 A HA -0.182 4.138 4.320 -0.001 0.000 0.216 81 A C 2.202 179.788 177.584 0.004 0.000 1.186 81 A CA 1.510 53.549 52.037 0.004 0.000 0.620 81 A CB -0.629 18.373 19.000 0.004 0.000 0.822 81 A HN 0.335 nan 8.150 nan 0.000 0.443 82 I N -0.250 120.325 120.570 0.008 0.000 2.142 82 I HA -0.306 3.863 4.170 -0.001 0.000 0.240 82 I C 3.044 179.166 176.117 0.007 0.000 1.078 82 I CA 1.154 62.459 61.300 0.009 0.000 1.343 82 I CB -0.513 37.496 38.000 0.015 0.000 1.046 82 I HN 0.368 nan 8.210 nan 0.000 0.405 83 A N 0.599 123.424 122.820 0.008 0.000 1.873 83 A HA -0.204 4.115 4.320 -0.001 0.000 0.218 83 A C 2.440 180.021 177.584 -0.005 0.000 1.193 83 A CA 2.263 54.303 52.037 0.004 0.000 0.629 83 A CB -1.180 17.823 19.000 0.005 0.000 0.826 83 A HN 0.259 nan 8.150 nan 0.000 0.447 84 V N 0.405 120.316 119.914 -0.006 0.000 2.332 84 V HA -0.266 3.853 4.120 -0.001 0.000 0.248 84 V C 2.666 178.754 176.094 -0.011 0.000 1.055 84 V CA 2.567 64.861 62.300 -0.011 0.000 1.038 84 V CB -0.793 31.025 31.823 -0.008 0.000 0.651 84 V HN 0.833 nan 8.190 nan 0.000 0.450 85 E N 0.377 120.573 120.200 -0.006 0.000 2.152 85 E HA -0.166 4.184 4.350 -0.001 0.000 0.192 85 E C 2.038 178.635 176.600 -0.005 0.000 0.983 85 E CA 2.009 58.406 56.400 -0.005 0.000 0.818 85 E CB -0.553 29.146 29.700 -0.001 0.000 0.758 85 E HN 0.514 nan 8.360 nan 0.000 0.467 86 T N 0.112 114.664 114.554 -0.004 0.000 2.904 86 T HA -0.012 4.338 4.350 -0.001 0.000 0.267 86 T C 0.206 174.900 174.700 -0.009 0.000 1.059 86 T CA 0.922 63.021 62.100 -0.003 0.000 1.137 86 T CB -0.207 68.662 68.868 0.002 0.000 0.879 86 T HN 0.141 nan 8.240 nan 0.000 0.467 87 K N 1.044 121.434 120.400 -0.017 0.000 3.257 87 K HA -0.111 4.209 4.320 -0.001 0.000 0.270 87 K C -2.728 173.853 176.600 -0.031 0.000 0.984 87 K CA 0.208 56.477 56.287 -0.031 0.000 0.739 87 K CB -1.004 31.478 32.500 -0.030 0.000 1.351 87 K HN 0.372 nan 8.250 nan 0.000 0.463 88 P HA 0.010 nan 4.420 nan 0.000 0.274 88 P C 0.400 177.673 177.300 -0.045 0.000 1.237 88 P CA -0.170 62.929 63.100 -0.002 0.000 0.793 88 P CB 1.019 32.732 31.700 0.021 0.000 0.977 89 H N 1.239 120.231 119.070 -0.129 0.000 2.353 89 H HA 0.016 4.572 4.556 -0.001 0.000 0.300 89 H C 0.034 175.038 175.328 -0.541 0.000 1.090 89 H CA 1.719 57.562 56.048 -0.341 0.000 1.327 89 H CB -0.161 29.365 29.762 -0.393 0.000 1.383 89 H HN 0.294 nan 8.280 nan 0.000 0.508 90 F N -1.632 118.331 119.950 0.022 0.000 2.579 90 F HA 0.469 4.995 4.527 -0.001 0.000 0.324 90 F C -0.629 175.134 175.800 -0.061 0.000 1.058 90 F CA -0.951 57.012 58.000 -0.063 0.000 0.944 90 F CB 1.620 40.571 39.000 -0.081 0.000 1.245 90 F HN -0.099 nan 8.300 nan 0.000 0.477 91 C N 1.480 120.873 119.300 0.155 0.000 2.551 91 C HA 0.573 5.033 4.460 -0.001 0.000 0.332 91 C C -1.072 173.944 174.990 0.044 0.000 1.139 91 C CA -1.112 57.944 59.018 0.064 0.000 1.328 91 C CB 0.639 28.398 27.740 0.032 0.000 1.903 91 C HN 0.939 nan 8.230 nan 0.000 0.459 92 C N 7.354 126.653 119.300 -0.000 0.000 2.321 92 C HA 0.595 5.054 4.460 -0.001 0.000 0.323 92 C C -0.349 174.619 174.990 -0.036 0.000 1.191 92 C CA -0.600 58.409 59.018 -0.014 0.000 1.455 92 C CB -1.053 26.650 27.740 -0.061 0.000 2.083 92 C HN 0.844 nan 8.230 nan 0.000 0.442 93 L N 7.212 128.441 121.223 0.010 0.000 2.361 93 L HA 0.529 4.868 4.340 -0.001 0.000 0.278 93 L C 0.389 177.273 176.870 0.024 0.000 1.113 93 L CA 0.036 54.879 54.840 0.006 0.000 0.849 93 L CB 0.513 42.591 42.059 0.031 0.000 1.155 93 L HN 0.640 nan 8.230 nan 0.000 0.452 94 V N 1.973 121.862 119.914 -0.041 0.000 3.001 94 V HA 0.696 4.815 4.120 -0.001 0.000 0.314 94 V C -2.565 173.535 176.094 0.009 0.000 1.099 94 V CA -2.294 59.994 62.300 -0.020 0.000 0.989 94 V CB 1.905 33.562 31.823 -0.276 0.000 1.040 94 V HN 0.530 nan 8.190 nan 0.000 0.434 95 P HA 0.464 nan 4.420 nan 0.000 0.276 95 P C -0.733 176.598 177.300 0.052 0.000 1.230 95 P CA 0.169 63.303 63.100 0.057 0.000 0.776 95 P CB 1.483 33.228 31.700 0.074 0.000 0.888 105 G N 1.149 110.040 108.800 0.152 0.000 2.425 105 G HA2 -0.085 3.875 3.960 -0.001 0.000 0.177 105 G HA3 -0.085 3.875 3.960 -0.001 0.000 0.177 105 G C 0.428 175.388 174.900 0.099 0.000 0.999 105 G CA -0.164 45.041 45.100 0.175 0.000 0.723 105 G HN 0.397 nan 8.290 nan 0.000 0.491 106 G N -0.138 108.660 108.800 -0.004 0.000 2.599 106 G HA2 0.597 4.556 3.960 -0.001 0.000 0.264 106 G HA3 0.597 4.556 3.960 -0.001 0.000 0.264 106 G C 0.044 174.911 174.900 -0.054 0.000 1.200 106 G CA -0.277 44.688 45.100 -0.226 0.000 0.896 106 G HN 0.890 nan 8.290 nan 0.000 0.536 107 L N 0.183 121.383 121.223 -0.039 0.000 2.410 107 L HA 0.244 4.583 4.340 -0.001 0.000 0.273 107 L C 0.145 177.015 176.870 -0.001 0.000 1.152 107 L CA -0.453 54.402 54.840 0.025 0.000 0.855 107 L CB 1.139 43.233 42.059 0.058 0.000 1.129 107 L HN 0.434 nan 8.230 nan 0.000 0.463 108 D N 3.932 124.339 120.400 0.011 0.000 2.508 108 D HA 0.074 4.714 4.640 -0.001 0.000 0.224 108 D C 0.895 177.201 176.300 0.010 0.000 1.171 108 D CA -0.001 54.002 54.000 0.006 0.000 1.006 108 D CB 0.466 41.272 40.800 0.010 0.000 1.073 108 D HN 0.406 nan 8.370 nan 0.000 0.513 109 V N 3.413 123.332 119.914 0.008 0.000 2.379 109 V HA -0.139 3.980 4.120 -0.001 0.000 0.245 109 V C 2.522 178.624 176.094 0.012 0.000 1.044 109 V CA 1.629 63.937 62.300 0.013 0.000 1.036 109 V CB -0.784 31.048 31.823 0.015 0.000 0.664 109 V HN 0.583 nan 8.190 nan 0.000 0.453 110 A N 1.075 123.902 122.820 0.011 0.000 1.865 110 A HA -0.159 4.161 4.320 -0.001 0.000 0.217 110 A C 2.346 179.936 177.584 0.010 0.000 1.191 110 A CA 2.101 54.144 52.037 0.011 0.000 0.623 110 A CB -1.369 17.637 19.000 0.010 0.000 0.826 110 A HN 0.559 nan 8.150 nan 0.000 0.444 111 G N -1.572 107.233 108.800 0.008 0.000 2.625 111 G HA2 0.065 4.024 3.960 -0.001 0.000 0.214 111 G HA3 0.065 4.024 3.960 -0.001 0.000 0.214 111 G C 0.847 175.752 174.900 0.009 0.000 1.132 111 G CA 0.838 45.943 45.100 0.008 0.000 0.782 111 G HN 0.681 nan 8.290 nan 0.000 0.538 112 Q N -0.822 118.985 119.800 0.011 0.000 2.248 112 Q HA 0.254 4.593 4.340 -0.001 0.000 0.324 112 Q C 1.281 177.288 176.000 0.011 0.000 0.867 112 Q CA -0.522 55.288 55.803 0.011 0.000 1.101 112 Q CB 0.569 29.315 28.738 0.013 0.000 1.328 112 Q HN 0.252 nan 8.270 nan 0.000 0.408 113 R N 0.652 121.158 120.500 0.011 0.000 2.140 113 R HA -0.225 4.114 4.340 -0.001 0.000 0.250 113 R C 0.590 176.896 176.300 0.009 0.000 1.150 113 R CA 2.248 58.354 56.100 0.010 0.000 0.966 113 R CB -0.021 30.285 30.300 0.009 0.000 0.869 113 R HN 0.374 nan 8.270 nan 0.000 0.445 114 D N 0.016 120.421 120.400 0.008 0.000 2.078 114 D HA -0.153 4.486 4.640 -0.001 0.000 0.193 114 D C 1.810 178.115 176.300 0.008 0.000 0.990 114 D CA 1.194 55.198 54.000 0.007 0.000 0.827 114 D CB -0.076 40.728 40.800 0.006 0.000 0.975 114 D HN 0.124 nan 8.370 nan 0.000 0.451 115 K N 0.115 120.521 120.400 0.009 0.000 2.044 115 K HA -0.204 4.116 4.320 -0.001 0.000 0.210 115 K C 1.886 178.494 176.600 0.012 0.000 1.049 115 K CA 1.357 57.650 56.287 0.011 0.000 0.927 115 K CB 0.010 32.517 32.500 0.012 0.000 0.713 115 K HN 0.046 nan 8.250 nan 0.000 0.443 116 M N 0.440 120.048 119.600 0.014 0.000 2.175 116 M HA -0.098 4.382 4.480 -0.001 0.000 0.264 116 M C 2.193 178.502 176.300 0.015 0.000 1.063 116 M CA 1.356 56.667 55.300 0.017 0.000 1.119 116 M CB -1.111 31.501 32.600 0.020 0.000 1.377 116 M HN 0.228 nan 8.290 nan 0.000 0.415 117 R N 0.637 121.144 120.500 0.012 0.000 2.105 117 R HA -0.192 4.148 4.340 -0.001 0.000 0.239 117 R C 1.317 177.622 176.300 0.008 0.000 1.135 117 R CA 2.046 58.152 56.100 0.009 0.000 0.967 117 R CB -0.098 30.206 30.300 0.007 0.000 0.861 117 R HN 0.326 nan 8.270 nan 0.000 0.442 118 D N -0.332 120.073 120.400 0.008 0.000 2.162 118 D HA -0.019 4.621 4.640 -0.001 0.000 0.203 118 D C 1.737 178.041 176.300 0.007 0.000 0.967 118 D CA 1.221 55.224 54.000 0.006 0.000 0.840 118 D CB 0.026 40.829 40.800 0.005 0.000 0.972 118 D HN 0.344 nan 8.370 nan 0.000 0.482 119 A N 0.145 122.971 122.820 0.010 0.000 1.851 119 A HA -0.225 4.095 4.320 -0.001 0.000 0.216 119 A C 2.344 179.935 177.584 0.011 0.000 1.195 119 A CA 1.334 53.378 52.037 0.011 0.000 0.622 119 A CB -1.125 17.884 19.000 0.015 0.000 0.831 119 A HN 0.382 nan 8.150 nan 0.000 0.444 120 C N -0.647 118.662 119.300 0.015 0.000 2.413 120 C HA -0.106 4.354 4.460 -0.001 0.000 0.276 120 C C 2.780 177.775 174.990 0.009 0.000 1.236 120 C CA 1.685 60.714 59.018 0.017 0.000 1.735 120 C CB -0.895 26.858 27.740 0.022 0.000 2.031 120 C HN 0.758 nan 8.230 nan 0.000 0.474 121 K N 1.606 122.009 120.400 0.005 0.000 2.026 121 K HA -0.173 4.146 4.320 -0.001 0.000 0.208 121 K C 2.132 178.730 176.600 -0.003 0.000 1.048 121 K CA 1.846 58.133 56.287 0.000 0.000 0.929 121 K CB -0.528 31.972 32.500 0.000 0.000 0.713 121 K HN 0.379 nan 8.250 nan 0.000 0.439 122 R N 0.366 120.865 120.500 -0.002 0.000 2.080 122 R HA -0.035 4.305 4.340 -0.001 0.000 0.236 122 R C 2.238 178.533 176.300 -0.009 0.000 1.137 122 R CA 1.960 58.057 56.100 -0.004 0.000 0.943 122 R CB -0.699 29.600 30.300 -0.001 0.000 0.846 122 R HN 0.326 nan 8.270 nan 0.000 0.431 123 L N -0.032 121.187 121.223 -0.007 0.000 2.083 123 L HA -0.061 4.278 4.340 -0.001 0.000 0.209 123 L C 2.593 179.447 176.870 -0.026 0.000 1.083 123 L CA 1.263 56.095 54.840 -0.014 0.000 0.752 123 L CB -0.562 41.494 42.059 -0.005 0.000 0.899 123 L HN 0.390 nan 8.230 nan 0.000 0.433 124 A N -0.315 122.493 122.820 -0.020 0.000 1.969 124 A HA -0.191 4.128 4.320 -0.001 0.000 0.218 124 A C 1.873 179.437 177.584 -0.033 0.000 1.169 124 A CA 1.652 53.672 52.037 -0.028 0.000 0.635 124 A CB -0.398 18.594 19.000 -0.015 0.000 0.810 124 A HN 0.332 nan 8.150 nan 0.000 0.445 125 D N 0.374 120.759 120.400 -0.024 0.000 2.178 125 D HA -0.041 4.599 4.640 -0.001 0.000 0.201 125 D C 1.912 178.194 176.300 -0.030 0.000 0.980 125 D CA 1.393 55.379 54.000 -0.024 0.000 0.842 125 D CB -0.330 40.460 40.800 -0.017 0.000 0.948 125 D HN 0.442 nan 8.370 nan 0.000 0.472 126 A N -0.186 122.613 122.820 -0.034 0.000 2.235 126 A HA 0.354 4.673 4.320 -0.001 0.000 0.208 126 A C 1.753 179.300 177.584 -0.060 0.000 1.172 126 A CA 1.083 53.097 52.037 -0.040 0.000 0.786 126 A CB -0.387 18.592 19.000 -0.035 0.000 0.804 126 A HN 0.256 nan 8.150 nan 0.000 0.479 127 G N -0.954 107.803 108.800 -0.072 0.000 2.143 127 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.248 127 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.248 127 G C 0.018 174.815 174.900 -0.172 0.000 0.991 127 G CA 0.298 45.334 45.100 -0.108 0.000 0.689 127 G HN 0.499 nan 8.290 nan 0.000 0.522 128 I N 0.820 121.304 120.570 -0.143 0.000 2.331 128 I HA 0.253 4.422 4.170 -0.001 0.000 0.292 128 I C 0.751 176.772 176.117 -0.159 0.000 0.998 128 I CA -0.560 60.634 61.300 -0.176 0.000 1.267 128 I CB 1.288 39.231 38.000 -0.095 0.000 1.386 128 I HN 0.094 nan 8.210 nan 0.000 0.476 129 Q N 4.816 124.464 119.800 -0.253 0.000 2.286 129 Q HA 0.367 4.707 4.340 -0.001 0.000 0.257 129 Q C -0.876 175.152 176.000 0.047 0.000 0.941 129 Q CA -0.366 55.379 55.803 -0.097 0.000 0.912 129 Q CB 2.049 30.688 28.738 -0.165 0.000 1.192 129 Q HN 0.430 nan 8.270 nan 0.000 0.410 130 V N 1.929 121.907 119.914 0.105 0.000 2.483 130 V HA 0.405 4.525 4.120 -0.001 0.000 0.295 130 V C -0.167 176.032 176.094 0.174 0.000 1.035 130 V CA -0.475 61.892 62.300 0.112 0.000 0.896 130 V CB 1.777 33.644 31.823 0.073 0.000 0.986 130 V HN 0.721 nan 8.190 nan 0.000 0.447 131 S N 4.941 120.720 115.700 0.131 0.000 2.521 131 S HA 0.741 5.210 4.470 -0.001 0.000 0.295 131 S C -1.072 173.600 174.600 0.120 0.000 1.098 131 S CA -0.649 57.646 58.200 0.159 0.000 0.999 131 S CB 0.972 64.220 63.200 0.079 0.000 1.034 131 S HN 0.569 nan 8.310 nan 0.000 0.483 132 L N 4.782 126.083 121.223 0.130 0.000 2.287 132 L HA 0.502 4.842 4.340 -0.001 0.000 0.287 132 L C -0.450 176.503 176.870 0.139 0.000 1.022 132 L CA -0.740 54.166 54.840 0.110 0.000 0.814 132 L CB 1.133 43.236 42.059 0.075 0.000 1.217 132 L HN 0.731 nan 8.230 nan 0.000 0.420 133 F N 6.537 126.478 119.950 -0.013 0.000 2.462 133 F HA 0.436 4.963 4.527 -0.001 0.000 0.360 133 F C 0.192 175.985 175.800 -0.012 0.000 1.134 133 F CA -0.482 57.500 58.000 -0.030 0.000 1.148 133 F CB 0.227 39.169 39.000 -0.095 0.000 1.147 133 F HN 0.345 nan 8.300 nan 0.000 0.550 134 I N 2.136 122.449 120.570 -0.429 0.000 3.145 134 I HA 0.537 4.706 4.170 -0.001 0.000 0.313 134 I C -1.009 174.892 176.117 -0.359 0.000 1.122 134 I CA -1.238 59.844 61.300 -0.363 0.000 0.987 134 I CB 1.849 39.773 38.000 -0.126 0.000 1.236 134 I HN 0.220 nan 8.210 nan 0.000 0.453 135 D N 2.123 122.397 120.400 -0.210 0.000 2.329 135 D HA 0.278 4.918 4.640 -0.001 0.000 0.246 135 D C 0.187 176.441 176.300 -0.076 0.000 1.111 135 D CA -0.167 53.761 54.000 -0.120 0.000 0.941 135 D CB 1.727 42.483 40.800 -0.074 0.000 1.169 135 D HN 0.736 nan 8.370 nan 0.000 0.441 136 A N 1.517 124.303 122.820 -0.056 0.000 3.046 136 A HA 0.101 4.421 4.320 -0.001 0.000 0.259 136 A C 0.019 177.577 177.584 -0.043 0.000 1.843 136 A CA -0.029 51.987 52.037 -0.035 0.000 1.451 136 A CB -0.846 18.135 19.000 -0.032 0.000 1.025 136 A HN 0.456 nan 8.150 nan 0.000 0.625 137 D N -0.278 120.099 120.400 -0.038 0.000 2.492 137 D HA 0.306 4.945 4.640 -0.001 0.000 0.248 137 D C 0.873 177.152 176.300 -0.035 0.000 1.101 137 D CA -0.502 53.469 54.000 -0.049 0.000 0.840 137 D CB 0.988 41.764 40.800 -0.041 0.000 1.209 137 D HN 0.326 nan 8.370 nan 0.000 0.524 138 E N 2.212 122.348 120.200 -0.107 0.000 2.118 138 E HA -0.254 4.096 4.350 -0.001 0.000 0.195 138 E C 1.264 177.890 176.600 0.043 0.000 0.992 138 E CA 0.867 57.196 56.400 -0.118 0.000 0.804 138 E CB 0.209 29.632 29.700 -0.463 0.000 0.741 138 E HN 0.700 nan 8.360 nan 0.000 0.458 139 E N 0.735 120.934 120.200 -0.001 0.000 2.038 139 E HA -0.253 4.097 4.350 -0.001 0.000 0.195 139 E C 2.141 178.767 176.600 0.042 0.000 1.000 139 E CA 1.147 57.561 56.400 0.023 0.000 0.803 139 E CB 0.145 29.844 29.700 -0.001 0.000 0.750 139 E HN 0.158 nan 8.360 nan 0.000 0.448 140 Q N 0.128 119.943 119.800 0.026 0.000 2.170 140 Q HA -0.134 4.206 4.340 -0.001 0.000 0.203 140 Q C 2.366 178.393 176.000 0.047 0.000 0.976 140 Q CA 1.070 56.886 55.803 0.023 0.000 0.858 140 Q CB -0.185 28.550 28.738 -0.004 0.000 0.907 140 Q HN 0.499 nan 8.270 nan 0.000 0.433 141 I N 0.496 121.119 120.570 0.089 0.000 2.286 141 I HA -0.252 3.918 4.170 -0.001 0.000 0.245 141 I C 2.287 178.466 176.117 0.103 0.000 1.104 141 I CA 1.015 62.387 61.300 0.120 0.000 1.397 141 I CB -0.190 37.955 38.000 0.242 0.000 1.072 141 I HN 0.129 nan 8.210 nan 0.000 0.417 142 K N 1.074 121.568 120.400 0.157 0.000 2.026 142 K HA -0.166 4.154 4.320 -0.001 0.000 0.208 142 K C 2.319 178.946 176.600 0.045 0.000 1.048 142 K CA 1.602 57.948 56.287 0.098 0.000 0.929 142 K CB -0.339 32.242 32.500 0.136 0.000 0.713 142 K HN 0.294 nan 8.250 nan 0.000 0.439 143 A N 1.593 124.441 122.820 0.047 0.000 1.917 143 A HA -0.214 4.106 4.320 -0.001 0.000 0.219 143 A C 2.378 179.974 177.584 0.020 0.000 1.182 143 A CA 2.162 54.216 52.037 0.028 0.000 0.633 143 A CB -0.804 18.211 19.000 0.025 0.000 0.819 143 A HN 0.383 nan 8.150 nan 0.000 0.448 144 A N -0.524 122.310 122.820 0.023 0.000 1.930 144 A HA 0.209 4.528 4.320 -0.001 0.000 0.217 144 A C 2.460 180.047 177.584 0.006 0.000 1.175 144 A CA 1.978 54.027 52.037 0.020 0.000 0.627 144 A CB -0.852 18.164 19.000 0.026 0.000 0.815 144 A HN 1.055 nan 8.150 nan 0.000 0.443 145 A N -0.581 122.234 122.820 -0.009 0.000 1.929 145 A HA -0.113 4.206 4.320 -0.001 0.000 0.216 145 A C 2.068 179.639 177.584 -0.022 0.000 1.176 145 A CA 1.561 53.579 52.037 -0.032 0.000 0.628 145 A CB -0.415 18.545 19.000 -0.066 0.000 0.816 145 A HN 0.541 nan 8.150 nan 0.000 0.444 146 E N 0.393 120.587 120.200 -0.010 0.000 2.077 146 E HA -0.124 4.225 4.350 -0.001 0.000 0.193 146 E C 1.741 178.340 176.600 -0.002 0.000 0.989 146 E CA 1.598 57.994 56.400 -0.006 0.000 0.800 146 E CB -0.118 29.583 29.700 0.002 0.000 0.746 146 E HN 0.312 nan 8.360 nan 0.000 0.452 147 V N 0.057 119.973 119.914 0.003 0.000 3.141 147 V HA -0.056 4.064 4.120 -0.001 0.000 0.265 147 V C 1.735 177.833 176.094 0.006 0.000 1.126 147 V CA 1.218 63.522 62.300 0.007 0.000 1.141 147 V CB -0.288 31.543 31.823 0.013 0.000 0.743 147 V HN 0.582 nan 8.190 nan 0.000 0.492 148 G N -0.336 108.465 108.800 0.002 0.000 2.175 148 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.244 148 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.244 148 G C 0.327 175.235 174.900 0.014 0.000 0.982 148 G CA 0.098 45.199 45.100 0.002 0.000 0.641 148 G HN 1.065 nan 8.290 nan 0.000 0.527 149 A N 1.049 123.885 122.820 0.026 0.000 2.520 149 A HA 0.590 4.909 4.320 -0.001 0.000 0.245 149 A C 0.096 177.714 177.584 0.056 0.000 1.072 149 A CA 0.058 52.128 52.037 0.056 0.000 0.761 149 A CB 0.510 19.550 19.000 0.068 0.000 1.004 149 A HN 0.200 nan 8.150 nan 0.000 0.499 150 P HA 0.070 nan 4.420 nan 0.000 0.227 150 P C -0.181 177.118 177.300 -0.001 0.000 1.161 150 P CA 0.919 64.061 63.100 0.069 0.000 0.788 150 P CB 0.162 31.960 31.700 0.165 0.000 0.822 151 F N 0.284 120.244 119.950 0.016 0.000 2.603 151 F HA 0.505 5.031 4.527 -0.001 0.000 0.317 151 F C 0.526 176.339 175.800 0.021 0.000 1.066 151 F CA -1.231 56.777 58.000 0.014 0.000 0.941 151 F CB 1.723 40.742 39.000 0.032 0.000 1.291 151 F HN -0.301 nan 8.300 nan 0.000 0.472 152 I N -1.113 119.593 120.570 0.226 0.000 2.969 152 I HA 0.696 4.866 4.170 -0.001 0.000 0.307 152 I C -1.498 174.725 176.117 0.178 0.000 1.149 152 I CA -0.838 60.552 61.300 0.151 0.000 1.008 152 I CB 2.465 40.510 38.000 0.075 0.000 1.232 152 I HN 0.626 nan 8.210 nan 0.000 0.435 153 E N 4.357 124.651 120.200 0.155 0.000 2.244 153 E HA 0.497 4.846 4.350 -0.001 0.000 0.260 153 E C -1.471 175.207 176.600 0.130 0.000 0.884 153 E CA -0.698 55.814 56.400 0.188 0.000 0.777 153 E CB 1.697 31.558 29.700 0.267 0.000 1.197 153 E HN 0.676 nan 8.360 nan 0.000 0.416 154 I N 4.149 124.779 120.570 0.101 0.000 2.471 154 I HA 0.047 4.216 4.170 -0.001 0.000 0.286 154 I C 0.657 176.852 176.117 0.131 0.000 1.079 154 I CA -0.238 61.090 61.300 0.047 0.000 1.398 154 I CB 0.487 38.510 38.000 0.038 0.000 1.403 154 I HN 0.569 nan 8.210 nan 0.000 0.530 155 H N 5.948 124.932 119.070 -0.143 0.000 3.082 155 H HA 0.031 4.586 4.556 -0.001 0.000 0.275 155 H C 0.795 176.191 175.328 0.113 0.000 1.032 155 H CA -0.397 55.642 56.048 -0.014 0.000 1.477 155 H CB 0.744 30.314 29.762 -0.319 0.000 1.520 155 H HN 0.761 nan 8.280 nan 0.000 0.521 156 T N 0.835 115.635 114.554 0.411 0.000 3.188 156 T HA 0.090 4.439 4.350 -0.001 0.000 0.250 156 T C 2.006 176.866 174.700 0.266 0.000 1.077 156 T CA 0.064 62.318 62.100 0.257 0.000 0.967 156 T CB 0.356 69.375 68.868 0.251 0.000 1.006 156 T HN 0.659 nan 8.240 nan 0.000 0.552 157 G N 1.107 110.030 108.800 0.206 0.000 2.446 157 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.217 157 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.217 157 G C 1.670 176.578 174.900 0.013 0.000 1.168 157 G CA 1.040 46.257 45.100 0.195 0.000 0.771 157 G HN 0.628 nan 8.290 nan 0.000 0.551 158 C N -0.708 118.504 119.300 -0.147 0.000 2.422 158 C HA -0.005 4.454 4.460 -0.001 0.000 0.279 158 C C 2.411 177.418 174.990 0.029 0.000 1.305 158 C CA 0.669 59.652 59.018 -0.058 0.000 1.757 158 C CB -1.155 26.531 27.740 -0.090 0.000 1.962 158 C HN 0.596 nan 8.230 nan 0.000 0.499 159 Y N 2.170 122.447 120.300 -0.038 0.000 2.220 159 Y HA -0.004 4.546 4.550 -0.001 0.000 0.291 159 Y C 2.417 178.326 175.900 0.016 0.000 1.129 159 Y CA 1.503 59.599 58.100 -0.005 0.000 1.161 159 Y CB -0.483 37.980 38.460 0.005 0.000 0.997 159 Y HN 0.171 nan 8.280 nan 0.000 0.522 160 A N 0.152 122.934 122.820 -0.063 0.000 1.930 160 A HA -0.144 4.175 4.320 -0.001 0.000 0.217 160 A C 1.477 178.995 177.584 -0.109 0.000 1.175 160 A CA 1.819 53.779 52.037 -0.128 0.000 0.627 160 A CB -0.600 18.436 19.000 0.060 0.000 0.815 160 A HN 0.572 nan 8.150 nan 0.000 0.443 161 D N 0.224 120.597 120.400 -0.045 0.000 2.328 161 D HA 0.290 4.930 4.640 -0.001 0.000 0.226 161 D C 0.572 176.842 176.300 -0.050 0.000 1.066 161 D CA 0.614 54.598 54.000 -0.026 0.000 0.861 161 D CB -0.194 40.616 40.800 0.016 0.000 0.912 161 D HN 0.391 nan 8.370 nan 0.000 0.521 162 A N 1.067 123.830 122.820 -0.095 0.000 2.484 162 A HA 0.026 4.346 4.320 -0.001 0.000 0.268 162 A C 1.339 178.879 177.584 -0.073 0.000 1.114 162 A CA -0.050 51.938 52.037 -0.081 0.000 0.780 162 A CB 0.468 19.403 19.000 -0.108 0.000 1.061 162 A HN -0.023 nan 8.150 nan 0.000 0.505 163 K N 1.166 121.540 120.400 -0.043 0.000 1.968 163 K HA -0.056 4.264 4.320 -0.001 0.000 0.215 163 K C 1.288 177.867 176.600 -0.035 0.000 1.040 163 K CA 1.744 58.010 56.287 -0.035 0.000 0.959 163 K CB -0.453 32.034 32.500 -0.021 0.000 0.740 163 K HN 0.882 nan 8.250 nan 0.000 0.443 164 T N 0.285 114.824 114.554 -0.025 0.000 2.813 164 T HA 0.016 4.366 4.350 -0.001 0.000 0.297 164 T C 0.615 175.303 174.700 -0.021 0.000 1.036 164 T CA -0.556 61.532 62.100 -0.019 0.000 1.044 164 T CB 0.645 69.506 68.868 -0.011 0.000 0.993 164 T HN 0.086 nan 8.240 nan 0.000 0.535 165 D N 0.572 120.965 120.400 -0.013 0.000 2.312 165 D HA 0.031 4.670 4.640 -0.001 0.000 0.211 165 D C 2.071 178.374 176.300 0.005 0.000 0.964 165 D CA 1.042 55.038 54.000 -0.006 0.000 0.877 165 D CB -0.288 40.512 40.800 0.001 0.000 0.924 165 D HN 0.704 nan 8.370 nan 0.000 0.515 166 A N 1.269 124.091 122.820 0.004 0.000 1.850 166 A HA -0.131 4.188 4.320 -0.001 0.000 0.212 166 A C 2.112 179.702 177.584 0.011 0.000 1.208 166 A CA 1.044 53.086 52.037 0.009 0.000 0.609 166 A CB -0.570 18.433 19.000 0.005 0.000 0.860 166 A HN 0.134 nan 8.150 nan 0.000 0.448 167 E N -0.451 119.751 120.200 0.003 0.000 2.169 167 E HA -0.337 4.013 4.350 -0.001 0.000 0.202 167 E C 2.131 178.738 176.600 0.010 0.000 1.016 167 E CA 1.813 58.214 56.400 0.002 0.000 0.817 167 E CB -0.114 29.581 29.700 -0.009 0.000 0.736 167 E HN 0.758 nan 8.360 nan 0.000 0.462 168 Q N -0.549 119.253 119.800 0.003 0.000 2.096 168 Q HA -0.090 4.250 4.340 -0.001 0.000 0.197 168 Q C 2.067 178.128 176.000 0.101 0.000 0.964 168 Q CA 1.064 56.876 55.803 0.015 0.000 0.838 168 Q CB -0.108 28.598 28.738 -0.053 0.000 0.906 168 Q HN 0.332 nan 8.270 nan 0.000 0.444 169 A N 0.421 123.284 122.820 0.072 0.000 1.933 169 A HA -0.231 4.088 4.320 -0.001 0.000 0.218 169 A C 1.961 179.586 177.584 0.069 0.000 1.175 169 A CA 1.466 53.551 52.037 0.079 0.000 0.628 169 A CB -0.464 18.565 19.000 0.048 0.000 0.814 169 A HN 0.363 nan 8.150 nan 0.000 0.444 170 Q N 0.042 119.872 119.800 0.051 0.000 2.050 170 Q HA -0.135 4.204 4.340 -0.001 0.000 0.202 170 Q C 2.012 178.041 176.000 0.048 0.000 0.980 170 Q CA 1.658 57.483 55.803 0.035 0.000 0.840 170 Q CB -0.401 28.350 28.738 0.021 0.000 0.898 170 Q HN 0.658 nan 8.270 nan 0.000 0.424 171 E N 0.232 120.482 120.200 0.083 0.000 2.077 171 E HA -0.140 4.210 4.350 -0.001 0.000 0.193 171 E C 2.029 178.695 176.600 0.111 0.000 0.989 171 E CA 0.479 56.948 56.400 0.114 0.000 0.800 171 E CB -0.372 29.436 29.700 0.179 0.000 0.746 171 E HN 0.308 nan 8.360 nan 0.000 0.452 172 L N 0.558 121.875 121.223 0.157 0.000 1.970 172 L HA -0.235 4.104 4.340 -0.001 0.000 0.212 172 L C 2.383 179.239 176.870 -0.022 0.000 1.071 172 L CA 1.758 56.603 54.840 0.009 0.000 0.751 172 L CB -0.544 41.558 42.059 0.072 0.000 0.889 172 L HN 0.082 nan 8.230 nan 0.000 0.432 173 A N -0.074 122.753 122.820 0.011 0.000 1.917 173 A HA -0.321 3.999 4.320 -0.001 0.000 0.219 173 A C 2.355 179.932 177.584 -0.012 0.000 1.182 173 A CA 2.215 54.251 52.037 -0.002 0.000 0.633 173 A CB -0.740 18.264 19.000 0.006 0.000 0.819 173 A HN 0.533 nan 8.150 nan 0.000 0.448 174 R N -0.409 120.085 120.500 -0.009 0.000 2.096 174 R HA -0.060 4.280 4.340 -0.001 0.000 0.235 174 R C 1.868 178.152 176.300 -0.026 0.000 1.127 174 R CA 1.683 57.771 56.100 -0.021 0.000 0.968 174 R CB -0.357 29.933 30.300 -0.017 0.000 0.861 174 R HN 0.585 nan 8.270 nan 0.000 0.440 175 I N 0.326 120.874 120.570 -0.036 0.000 2.353 175 I HA -0.143 4.027 4.170 -0.001 0.000 0.248 175 I C 2.485 178.581 176.117 -0.034 0.000 1.119 175 I CA 0.998 62.270 61.300 -0.047 0.000 1.417 175 I CB -0.297 37.642 38.000 -0.101 0.000 1.078 175 I HN 0.256 nan 8.210 nan 0.000 0.421 176 A N 1.232 124.029 122.820 -0.039 0.000 1.930 176 A HA -0.210 4.109 4.320 -0.001 0.000 0.217 176 A C 2.606 180.192 177.584 0.004 0.000 1.175 176 A CA 2.283 54.307 52.037 -0.021 0.000 0.627 176 A CB -0.793 18.193 19.000 -0.024 0.000 0.815 176 A HN 0.361 nan 8.150 nan 0.000 0.443 177 K N -0.452 119.949 120.400 0.002 0.000 2.025 177 K HA 0.233 4.552 4.320 -0.001 0.000 0.207 177 K C 2.403 179.035 176.600 0.053 0.000 1.049 177 K CA 1.804 58.100 56.287 0.016 0.000 0.933 177 K CB -1.438 31.052 32.500 -0.016 0.000 0.714 177 K HN 0.889 nan 8.250 nan 0.000 0.438 178 A N 1.117 123.956 122.820 0.032 0.000 1.940 178 A HA 0.209 4.528 4.320 -0.001 0.000 0.219 178 A C 2.770 180.427 177.584 0.121 0.000 1.176 178 A CA 2.174 54.260 52.037 0.081 0.000 0.631 178 A CB -0.820 18.198 19.000 0.031 0.000 0.814 178 A HN 0.888 nan 8.150 nan 0.000 0.446 179 A N -1.005 121.853 122.820 0.063 0.000 1.873 179 A HA -0.073 4.247 4.320 -0.001 0.000 0.215 179 A C 2.316 179.931 177.584 0.052 0.000 1.186 179 A CA 2.257 54.322 52.037 0.046 0.000 0.616 179 A CB -1.270 17.741 19.000 0.019 0.000 0.823 179 A HN 0.425 nan 8.150 nan 0.000 0.442 180 T N -0.746 113.846 114.554 0.064 0.000 2.746 180 T HA -0.122 4.227 4.350 -0.001 0.000 0.267 180 T C 1.619 176.374 174.700 0.091 0.000 1.039 180 T CA 1.546 63.682 62.100 0.059 0.000 1.142 180 T CB -0.393 68.511 68.868 0.059 0.000 0.866 180 T HN 0.450 nan 8.240 nan 0.000 0.444 181 F N 2.376 122.312 119.950 -0.023 0.000 2.075 181 F HA -0.009 4.517 4.527 -0.001 0.000 0.297 181 F C 2.502 178.286 175.800 -0.027 0.000 1.113 181 F CA 1.032 59.018 58.000 -0.023 0.000 1.218 181 F CB -0.895 38.092 39.000 -0.021 0.000 0.984 181 F HN 0.142 nan 8.300 nan 0.000 0.472 182 A N 0.631 123.464 122.820 0.022 0.000 1.892 182 A HA -0.193 4.126 4.320 -0.001 0.000 0.218 182 A C 2.448 179.934 177.584 -0.163 0.000 1.188 182 A CA 2.396 54.373 52.037 -0.101 0.000 0.631 182 A CB -1.725 17.278 19.000 0.004 0.000 0.822 182 A HN 0.576 nan 8.150 nan 0.000 0.447 183 A N 0.255 123.013 122.820 -0.104 0.000 1.908 183 A HA -0.140 4.179 4.320 -0.001 0.000 0.218 183 A C 2.461 179.962 177.584 -0.139 0.000 1.181 183 A CA 2.518 54.489 52.037 -0.109 0.000 0.627 183 A CB -1.111 17.851 19.000 -0.064 0.000 0.818 183 A HN 1.217 nan 8.150 nan 0.000 0.445 184 S N -1.213 114.388 115.700 -0.165 0.000 2.500 184 S HA -0.003 4.467 4.470 -0.001 0.000 0.239 184 S C 1.029 175.496 174.600 -0.221 0.000 0.989 184 S CA 1.233 59.328 58.200 -0.174 0.000 0.951 184 S CB -0.251 62.849 63.200 -0.167 0.000 0.759 184 S HN 0.202 nan 8.310 nan 0.000 0.523 185 L N 1.145 122.202 121.223 -0.276 0.000 2.700 185 L HA 0.483 4.822 4.340 -0.001 0.000 0.234 185 L C 1.698 178.467 176.870 -0.168 0.000 1.156 185 L CA 0.515 55.208 54.840 -0.246 0.000 0.946 185 L CB -0.385 41.481 42.059 -0.321 0.000 1.216 185 L HN 0.517 nan 8.230 nan 0.000 0.493 186 G N -0.534 108.175 108.800 -0.152 0.000 2.159 186 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.256 186 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.256 186 G C 0.352 175.159 174.900 -0.155 0.000 0.977 186 G CA 0.104 45.124 45.100 -0.133 0.000 0.652 186 G HN 0.269 nan 8.290 nan 0.000 0.531 187 L N 0.317 121.441 121.223 -0.166 0.000 2.371 187 L HA 0.470 4.810 4.340 -0.001 0.000 0.272 187 L C 0.857 177.576 176.870 -0.253 0.000 1.124 187 L CA -0.455 54.273 54.840 -0.186 0.000 0.816 187 L CB 0.976 42.957 42.059 -0.130 0.000 1.129 187 L HN 0.024 nan 8.230 nan 0.000 0.448 188 K N 1.863 121.998 120.400 -0.442 0.000 2.130 188 K HA 0.548 4.867 4.320 -0.001 0.000 0.268 188 K C -0.962 175.431 176.600 -0.345 0.000 0.983 188 K CA -0.543 55.394 56.287 -0.584 0.000 0.893 188 K CB 2.319 34.023 32.500 -1.326 0.000 1.066 188 K HN 0.345 nan 8.250 nan 0.000 0.450 189 V N 2.628 122.482 119.914 -0.100 0.000 2.588 189 V HA 0.465 4.584 4.120 -0.001 0.000 0.304 189 V C -1.209 174.993 176.094 0.179 0.000 1.042 189 V CA -0.637 61.704 62.300 0.069 0.000 0.877 189 V CB 1.562 33.405 31.823 0.034 0.000 0.996 189 V HN 0.704 nan 8.190 nan 0.000 0.425 190 N N 3.688 122.523 118.700 0.225 0.000 2.518 190 N HA 0.965 5.704 4.740 -0.001 0.000 0.284 190 N C -0.327 175.260 175.510 0.128 0.000 1.230 190 N CA 0.131 53.291 53.050 0.183 0.000 0.941 190 N CB 2.092 40.676 38.487 0.162 0.000 1.219 190 N HN 1.163 nan 8.380 nan 0.000 0.560 191 A N -1.340 121.541 122.820 0.102 0.000 2.568 191 A HA 0.925 5.245 4.320 -0.001 0.000 0.291 191 A C -0.500 177.156 177.584 0.120 0.000 1.159 191 A CA -0.021 52.083 52.037 0.113 0.000 0.679 191 A CB 1.326 20.362 19.000 0.060 0.000 1.285 191 A HN 0.932 nan 8.150 nan 0.000 0.428 192 G N -0.956 107.947 108.800 0.172 0.000 2.351 192 G HA2 0.553 4.512 3.960 -0.001 0.000 0.353 192 G HA3 0.553 4.512 3.960 -0.001 0.000 0.353 192 G C -0.766 174.325 174.900 0.319 0.000 1.358 192 G CA 0.450 45.648 45.100 0.164 0.000 0.995 192 G HN 2.810 nan 8.290 nan 0.000 0.611 193 H N -0.931 118.216 119.070 0.128 0.000 4.524 193 H HA 0.179 4.735 4.556 -0.001 0.000 0.420 193 H C 1.086 176.542 175.328 0.213 0.000 0.993 193 H CA 2.245 58.381 56.048 0.146 0.000 1.111 193 H CB -0.924 28.949 29.762 0.185 0.000 1.667 193 H HN 2.916 nan 8.280 nan 0.000 0.389 194 G N 3.650 112.272 108.800 -0.297 0.000 2.179 194 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.260 194 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.260 194 G C 0.581 175.505 174.900 0.041 0.000 0.977 194 G CA 0.255 45.314 45.100 -0.069 0.000 0.641 194 G HN 0.546 nan 8.290 nan 0.000 0.533 195 L N 1.694 122.940 121.223 0.038 0.000 2.453 195 L HA 0.522 4.862 4.340 -0.001 0.000 0.272 195 L C 1.259 178.114 176.870 -0.025 0.000 1.182 195 L CA 0.830 55.698 54.840 0.048 0.000 0.858 195 L CB 0.825 42.896 42.059 0.021 0.000 1.120 195 L HN 0.503 nan 8.230 nan 0.000 0.474 196 T N -1.862 112.681 114.554 -0.018 0.000 2.864 196 T HA 0.322 4.672 4.350 -0.001 0.000 0.289 196 T C 0.838 175.449 174.700 -0.148 0.000 1.082 196 T CA -0.636 61.426 62.100 -0.063 0.000 1.009 196 T CB 0.667 69.590 68.868 0.091 0.000 1.234 196 T HN 0.346 nan 8.240 nan 0.000 0.526 197 Y N -0.099 120.201 120.300 -0.001 0.000 2.256 197 Y HA -0.053 4.496 4.550 -0.001 0.000 0.288 197 Y C 2.530 178.312 175.900 -0.197 0.000 1.155 197 Y CA 1.862 59.892 58.100 -0.116 0.000 1.203 197 Y CB -0.628 37.718 38.460 -0.190 0.000 0.980 197 Y HN 0.784 nan 8.280 nan 0.000 0.530 198 H N -1.277 117.876 119.070 0.138 0.000 2.551 198 H HA 0.052 4.607 4.556 -0.001 0.000 0.266 198 H C 1.336 176.704 175.328 0.067 0.000 0.964 198 H CA 0.999 57.101 56.048 0.090 0.000 1.180 198 H CB 0.007 29.811 29.762 0.070 0.000 1.408 198 H HN 0.525 nan 8.280 nan 0.000 0.563 199 N N -0.471 118.320 118.700 0.153 0.000 2.171 199 N HA -0.020 4.720 4.740 -0.001 0.000 0.212 199 N C 1.166 176.813 175.510 0.229 0.000 1.184 199 N CA 0.184 53.343 53.050 0.182 0.000 0.888 199 N CB 0.353 38.895 38.487 0.091 0.000 1.038 199 N HN 0.067 nan 8.380 nan 0.000 0.517 200 V N 1.744 121.716 119.914 0.097 0.000 2.427 200 V HA -0.138 3.982 4.120 -0.001 0.000 0.248 200 V C 2.207 178.318 176.094 0.027 0.000 1.051 200 V CA 1.680 64.005 62.300 0.043 0.000 1.048 200 V CB -0.429 31.358 31.823 -0.059 0.000 0.666 200 V HN 0.215 nan 8.190 nan 0.000 0.456 201 K N 0.187 120.607 120.400 0.034 0.000 2.032 201 K HA -0.157 4.162 4.320 -0.001 0.000 0.209 201 K C 2.282 178.893 176.600 0.018 0.000 1.048 201 K CA 1.575 57.874 56.287 0.021 0.000 0.927 201 K CB -0.517 32.000 32.500 0.028 0.000 0.712 201 K HN 0.564 nan 8.250 nan 0.000 0.441 202 A N 1.469 124.319 122.820 0.050 0.000 1.940 202 A HA -0.180 4.140 4.320 -0.001 0.000 0.219 202 A C 2.022 179.565 177.584 -0.068 0.000 1.176 202 A CA 1.384 53.434 52.037 0.022 0.000 0.631 202 A CB -0.431 18.628 19.000 0.099 0.000 0.814 202 A HN 0.130 nan 8.150 nan 0.000 0.446 203 I N -0.473 120.031 120.570 -0.111 0.000 2.277 203 I HA -0.118 4.051 4.170 -0.001 0.000 0.243 203 I C 2.906 178.977 176.117 -0.078 0.000 1.094 203 I CA 1.264 62.467 61.300 -0.162 0.000 1.393 203 I CB -1.664 36.223 38.000 -0.188 0.000 1.078 203 I HN 0.340 nan 8.210 nan 0.000 0.417 204 A N 1.003 123.795 122.820 -0.047 0.000 2.024 204 A HA -0.091 4.229 4.320 -0.001 0.000 0.220 204 A C 2.439 180.008 177.584 -0.026 0.000 1.164 204 A CA 1.709 53.726 52.037 -0.034 0.000 0.643 204 A CB -0.617 18.366 19.000 -0.029 0.000 0.806 204 A HN 0.409 nan 8.150 nan 0.000 0.451 205 A N -0.436 122.370 122.820 -0.024 0.000 2.119 205 A HA 0.198 4.518 4.320 -0.001 0.000 0.217 205 A C 0.967 178.540 177.584 -0.018 0.000 1.153 205 A CA 0.148 52.175 52.037 -0.016 0.000 0.692 205 A CB -0.489 18.505 19.000 -0.009 0.000 0.799 205 A HN 0.476 nan 8.150 nan 0.000 0.458 206 I N 1.912 122.465 120.570 -0.029 0.000 2.581 206 I HA 0.025 4.194 4.170 -0.001 0.000 0.285 206 I C -0.916 175.195 176.117 -0.010 0.000 1.129 206 I CA -1.346 59.940 61.300 -0.024 0.000 1.397 206 I CB 0.970 38.947 38.000 -0.039 0.000 1.399 206 I HN 0.180 nan 8.210 nan 0.000 0.537 207 P HA -0.183 nan 4.420 nan 0.000 0.218 207 P C 0.899 178.206 177.300 0.011 0.000 1.148 207 P CA 1.427 64.529 63.100 0.003 0.000 0.822 207 P CB 0.320 32.022 31.700 0.003 0.000 0.784 208 E N -1.153 119.053 120.200 0.010 0.000 2.274 208 E HA 0.008 4.357 4.350 -0.001 0.000 0.194 208 E C 0.950 177.574 176.600 0.039 0.000 0.996 208 E CA 0.358 56.768 56.400 0.015 0.000 0.840 208 E CB -0.586 29.118 29.700 0.006 0.000 0.772 208 E HN 0.193 nan 8.360 nan 0.000 0.491 209 M N 0.791 120.414 119.600 0.037 0.000 2.260 209 M HA -0.062 4.418 4.480 -0.001 0.000 0.348 209 M C 1.230 177.588 176.300 0.097 0.000 1.342 209 M CA 0.966 56.301 55.300 0.059 0.000 1.040 209 M CB 0.164 32.776 32.600 0.020 0.000 1.810 209 M HN 0.201 nan 8.290 nan 0.000 0.453 210 H N 1.745 120.845 119.070 0.051 0.000 2.422 210 H HA 0.291 4.847 4.556 -0.001 0.000 0.303 210 H C -0.313 175.049 175.328 0.056 0.000 1.033 210 H CA 0.628 56.724 56.048 0.080 0.000 1.335 210 H CB 1.096 30.963 29.762 0.175 0.000 1.458 210 H HN 0.749 nan 8.280 nan 0.000 0.556 211 E N 0.596 120.794 120.200 -0.002 0.000 2.343 211 E HA 0.348 4.697 4.350 -0.001 0.000 0.278 211 E C -1.572 175.006 176.600 -0.036 0.000 0.910 211 E CA -0.566 55.770 56.400 -0.107 0.000 0.757 211 E CB 2.328 31.935 29.700 -0.155 0.000 1.218 211 E HN 0.198 nan 8.360 nan 0.000 0.435 212 L N 3.386 124.574 121.223 -0.059 0.000 2.296 212 L HA 0.499 4.838 4.340 -0.001 0.000 0.286 212 L C -0.481 176.357 176.870 -0.054 0.000 1.023 212 L CA -1.033 53.786 54.840 -0.035 0.000 0.812 212 L CB 1.389 43.425 42.059 -0.039 0.000 1.223 212 L HN 0.389 nan 8.230 nan 0.000 0.421 213 N N 5.093 123.772 118.700 -0.036 0.000 2.444 213 N HA 0.604 5.344 4.740 -0.001 0.000 0.262 213 N C -0.833 174.650 175.510 -0.046 0.000 0.974 213 N CA -0.190 52.826 53.050 -0.058 0.000 0.933 213 N CB 2.207 40.653 38.487 -0.067 0.000 1.137 213 N HN 0.453 nan 8.380 nan 0.000 0.498 214 I N -0.133 120.395 120.570 -0.070 0.000 2.647 214 I HA 0.496 4.666 4.170 -0.001 0.000 0.295 214 I C 0.947 177.009 176.117 -0.090 0.000 1.078 214 I CA -0.698 60.554 61.300 -0.079 0.000 1.048 214 I CB 2.446 40.386 38.000 -0.101 0.000 1.239 214 I HN 0.525 nan 8.210 nan 0.000 0.421 215 G N 1.814 110.557 108.800 -0.096 0.000 2.467 215 G HA2 0.002 3.962 3.960 -0.001 0.000 0.178 215 G HA3 0.002 3.962 3.960 -0.001 0.000 0.178 215 G C 1.207 176.073 174.900 -0.057 0.000 1.461 215 G CA 0.158 45.189 45.100 -0.115 0.000 0.675 215 G HN 0.694 nan 8.290 nan 0.000 0.659 216 H N 1.056 120.034 119.070 -0.152 0.000 2.292 216 H HA -0.233 4.322 4.556 -0.001 0.000 0.292 216 H C 2.732 178.110 175.328 0.082 0.000 1.100 216 H CA 2.149 58.222 56.048 0.043 0.000 1.238 216 H CB -0.048 29.782 29.762 0.112 0.000 1.355 216 H HN 0.303 nan 8.280 nan 0.000 0.484 217 A N 0.958 123.754 122.820 -0.039 0.000 1.908 217 A HA -0.149 4.171 4.320 -0.001 0.000 0.218 217 A C 2.714 180.346 177.584 0.080 0.000 1.181 217 A CA 1.643 53.662 52.037 -0.031 0.000 0.627 217 A CB -0.758 18.237 19.000 -0.008 0.000 0.818 217 A HN 0.479 nan 8.150 nan 0.000 0.445 218 I N 0.009 120.607 120.570 0.047 0.000 2.179 218 I HA -0.231 3.938 4.170 -0.001 0.000 0.242 218 I C 2.126 178.291 176.117 0.080 0.000 1.088 218 I CA 0.946 62.323 61.300 0.128 0.000 1.357 218 I CB -0.346 37.679 38.000 0.041 0.000 1.051 218 I HN 0.235 nan 8.210 nan 0.000 0.409 219 I N 1.118 121.704 120.570 0.026 0.000 2.264 219 I HA -0.200 3.969 4.170 -0.001 0.000 0.248 219 I C 2.689 178.805 176.117 -0.001 0.000 1.111 219 I CA 1.772 63.091 61.300 0.032 0.000 1.382 219 I CB -2.191 35.860 38.000 0.086 0.000 1.060 219 I HN 0.249 nan 8.210 nan 0.000 0.418 220 G N 0.550 109.302 108.800 -0.081 0.000 2.422 220 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.218 220 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.218 220 G C 1.881 176.758 174.900 -0.038 0.000 1.140 220 G CA 0.765 45.804 45.100 -0.102 0.000 0.775 220 G HN 0.268 nan 8.290 nan 0.000 0.545 221 R N 1.060 121.558 120.500 -0.003 0.000 2.093 221 R HA 0.245 4.585 4.340 -0.001 0.000 0.224 221 R C 2.681 178.956 176.300 -0.042 0.000 1.101 221 R CA 1.580 57.646 56.100 -0.057 0.000 0.979 221 R CB -0.827 29.395 30.300 -0.131 0.000 0.877 221 R HN 0.173 nan 8.270 nan 0.000 0.441 222 A N 0.471 123.290 122.820 -0.001 0.000 1.940 222 A HA -0.133 4.186 4.320 -0.001 0.000 0.219 222 A C 2.166 179.750 177.584 0.000 0.000 1.176 222 A CA 1.868 53.908 52.037 0.006 0.000 0.631 222 A CB -0.939 18.077 19.000 0.026 0.000 0.814 222 A HN 0.297 nan 8.150 nan 0.000 0.446 223 V N -3.206 116.709 119.914 0.001 0.000 2.720 223 V HA -0.214 3.905 4.120 -0.001 0.000 0.256 223 V C 2.138 178.228 176.094 -0.007 0.000 1.082 223 V CA 1.810 64.112 62.300 0.004 0.000 1.101 223 V CB -0.908 30.921 31.823 0.008 0.000 0.693 223 V HN 0.432 nan 8.190 nan 0.000 0.479 224 M N 1.831 121.419 119.600 -0.020 0.000 2.398 224 M HA 0.071 4.551 4.480 -0.001 0.000 0.261 224 M C 2.330 178.612 176.300 -0.030 0.000 1.125 224 M CA 2.168 57.452 55.300 -0.027 0.000 1.183 224 M CB -1.429 31.147 32.600 -0.040 0.000 1.322 224 M HN 0.660 nan 8.290 nan 0.000 0.467 225 T N -1.903 112.626 114.554 -0.040 0.000 3.060 225 T HA 0.456 4.806 4.350 -0.001 0.000 0.249 225 T C 0.867 175.553 174.700 -0.023 0.000 1.079 225 T CA 0.446 62.523 62.100 -0.039 0.000 1.013 225 T CB -0.104 68.725 68.868 -0.064 0.000 0.975 225 T HN 0.608 nan 8.240 nan 0.000 0.518 226 G N 0.848 109.640 108.800 -0.013 0.000 2.777 226 G HA2 -0.134 3.826 3.960 -0.001 0.000 0.686 226 G HA3 -0.134 3.826 3.960 -0.001 0.000 0.686 226 G C 0.217 175.121 174.900 0.007 0.000 1.177 226 G CA -0.245 44.855 45.100 -0.001 0.000 0.775 226 G HN 0.307 nan 8.290 nan 0.000 0.613 227 L N 1.043 122.277 121.223 0.019 0.000 2.013 227 L HA -0.155 4.184 4.340 -0.001 0.000 0.212 227 L C 3.052 179.940 176.870 0.030 0.000 1.073 227 L CA 2.852 57.709 54.840 0.029 0.000 0.753 227 L CB -0.337 41.743 42.059 0.035 0.000 0.890 227 L HN 0.906 nan 8.230 nan 0.000 0.432 228 K N -0.149 120.266 120.400 0.025 0.000 2.020 228 K HA -0.256 4.064 4.320 -0.001 0.000 0.212 228 K C 1.647 178.260 176.600 0.022 0.000 1.050 228 K CA 2.262 58.563 56.287 0.024 0.000 0.929 228 K CB -0.071 32.440 32.500 0.018 0.000 0.714 228 K HN 0.342 nan 8.250 nan 0.000 0.443 229 D N -0.125 120.283 120.400 0.012 0.000 2.178 229 D HA -0.096 4.543 4.640 -0.001 0.000 0.202 229 D C 1.760 178.071 176.300 0.020 0.000 0.974 229 D CA 1.181 55.185 54.000 0.006 0.000 0.841 229 D CB -0.138 40.653 40.800 -0.014 0.000 0.953 229 D HN 0.393 nan 8.370 nan 0.000 0.478 230 A N 0.654 123.492 122.820 0.028 0.000 1.930 230 A HA -0.106 4.213 4.320 -0.001 0.000 0.217 230 A C 2.509 180.190 177.584 0.162 0.000 1.175 230 A CA 0.987 53.075 52.037 0.085 0.000 0.627 230 A CB -0.592 18.456 19.000 0.081 0.000 0.815 230 A HN 0.132 nan 8.150 nan 0.000 0.443 231 V N -0.259 119.708 119.914 0.089 0.000 2.323 231 V HA -0.184 3.936 4.120 -0.001 0.000 0.244 231 V C 3.066 179.195 176.094 0.057 0.000 1.041 231 V CA 1.786 64.124 62.300 0.064 0.000 1.025 231 V CB -1.178 30.665 31.823 0.034 0.000 0.656 231 V HN 0.594 nan 8.190 nan 0.000 0.451 232 A N -0.069 122.779 122.820 0.047 0.000 1.940 232 A HA -0.297 4.022 4.320 -0.001 0.000 0.219 232 A C 2.169 179.783 177.584 0.049 0.000 1.176 232 A CA 2.274 54.332 52.037 0.036 0.000 0.631 232 A CB -0.523 18.492 19.000 0.024 0.000 0.814 232 A HN 0.598 nan 8.150 nan 0.000 0.446 233 E N -0.910 119.339 120.200 0.082 0.000 2.051 233 E HA -0.217 4.133 4.350 -0.001 0.000 0.192 233 E C 1.901 178.593 176.600 0.154 0.000 0.991 233 E CA 1.795 58.265 56.400 0.117 0.000 0.799 233 E CB -0.308 29.475 29.700 0.137 0.000 0.748 233 E HN 0.469 nan 8.360 nan 0.000 0.449 234 M N 0.434 120.139 119.600 0.175 0.000 2.086 234 M HA -0.097 4.382 4.480 -0.001 0.000 0.261 234 M C 1.951 178.239 176.300 -0.021 0.000 1.067 234 M CA 1.748 57.048 55.300 -0.000 0.000 1.116 234 M CB -0.309 32.218 32.600 -0.122 0.000 1.348 234 M HN -0.051 nan 8.290 nan 0.000 0.407 235 K N -0.039 120.359 120.400 -0.003 0.000 2.026 235 K HA -0.154 4.166 4.320 -0.001 0.000 0.208 235 K C 2.215 178.812 176.600 -0.006 0.000 1.048 235 K CA 1.847 58.126 56.287 -0.014 0.000 0.929 235 K CB -0.507 31.988 32.500 -0.008 0.000 0.713 235 K HN 0.428 nan 8.250 nan 0.000 0.439 236 R N 0.149 120.655 120.500 0.010 0.000 2.083 236 R HA -0.112 4.227 4.340 -0.001 0.000 0.237 236 R C 2.227 178.531 176.300 0.006 0.000 1.137 236 R CA 1.799 57.905 56.100 0.010 0.000 0.951 236 R CB -0.420 29.890 30.300 0.018 0.000 0.851 236 R HN 0.228 nan 8.270 nan 0.000 0.434 237 L N 0.156 121.385 121.223 0.011 0.000 2.042 237 L HA -0.237 4.103 4.340 -0.001 0.000 0.210 237 L C 2.710 179.574 176.870 -0.011 0.000 1.076 237 L CA 1.590 56.431 54.840 0.003 0.000 0.749 237 L CB -0.394 41.666 42.059 0.002 0.000 0.893 237 L HN 0.336 nan 8.230 nan 0.000 0.432 238 M N -0.545 119.042 119.600 -0.023 0.000 2.067 238 M HA -0.245 4.235 4.480 -0.001 0.000 0.260 238 M C 2.316 178.605 176.300 -0.019 0.000 1.069 238 M CA 1.871 57.154 55.300 -0.028 0.000 1.117 238 M CB -0.415 32.160 32.600 -0.041 0.000 1.334 238 M HN 0.187 nan 8.290 nan 0.000 0.407 239 L N -0.341 120.873 121.223 -0.016 0.000 2.083 239 L HA -0.211 4.128 4.340 -0.001 0.000 0.209 239 L C 2.315 179.182 176.870 -0.006 0.000 1.083 239 L CA 1.260 56.093 54.840 -0.012 0.000 0.752 239 L CB -0.609 41.444 42.059 -0.009 0.000 0.899 239 L HN 0.360 nan 8.230 nan 0.000 0.433 240 E N 0.027 120.225 120.200 -0.003 0.000 2.085 240 E HA -0.248 4.102 4.350 -0.001 0.000 0.194 240 E C 2.317 178.917 176.600 0.001 0.000 0.994 240 E CA 1.197 57.597 56.400 0.001 0.000 0.801 240 E CB -0.162 29.540 29.700 0.004 0.000 0.743 240 E HN 0.517 nan 8.360 nan 0.000 0.453 241 A N 1.362 124.181 122.820 -0.001 0.000 1.908 241 A HA -0.162 4.157 4.320 -0.001 0.000 0.218 241 A C 1.952 179.535 177.584 -0.002 0.000 1.181 241 A CA 1.155 53.192 52.037 -0.000 0.000 0.627 241 A CB -0.254 18.744 19.000 -0.003 0.000 0.818 241 A HN 0.038 nan 8.150 nan 0.000 0.445 242 R N -0.203 120.294 120.500 -0.005 0.000 2.313 242 R HA 0.097 4.437 4.340 -0.001 0.000 0.199 242 R C 0.806 177.106 176.300 -0.002 0.000 0.958 242 R CA 0.653 56.751 56.100 -0.004 0.000 1.047 242 R CB -0.250 30.045 30.300 -0.008 0.000 0.955 242 R HN 0.475 nan 8.270 nan 0.000 0.481 243 G N 0.000 108.800 108.800 -0.000 0.000 5.446 243 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 243 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 243 G CA 0.000 45.101 45.100 0.001 0.000 0.502 243 G HN 0.000 nan 8.290 nan 0.000 0.925