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 1qsg_1_D DATA FIRST_RESID 2 DATA SEQUENCE GFLSGKRILV TGVASKLSIA YGIAQAMHRE GAELAFTYQN DKLKGRVEEF DATA SEQUENCE AAQLGSDIVL QCDVAEDASI DTMFAELGKV WPKFDGFVHS IGFAPGDQLD DATA SEQUENCE GDYVNAVTRE GFKIAHDISS YSFVAMAKAC RSMLNPGSAL LTLSYLGAER DATA SEQUENCE AIPNYNVMGL AKASLEANVR YMANAMGPEG VRVNAISAGP IRTLAASGIK DATA SEQUENCE DFRKMLAHCE AVTPIRRTVT IEDVGNSAAF LCSDLSAGIS GEVVHVDGGF DATA SEQUENCE SIAAMNEL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.968 3.960 0.013 0.000 0.244 2 G C 0.000 174.867 174.900 -0.055 0.000 0.946 2 G CA 0.000 45.025 45.100 -0.125 0.000 0.502 3 F N -0.972 118.982 119.950 0.005 0.000 2.811 3 F HA 0.452 4.987 4.527 0.014 0.000 0.301 3 F C 1.200 177.000 175.800 -0.000 0.000 1.151 3 F CA -0.003 58.003 58.000 0.010 0.000 1.412 3 F CB -0.068 38.952 39.000 0.034 0.000 1.113 3 F HN 0.145 nan 8.300 nan 0.000 0.579 4 L N -0.028 121.142 121.223 -0.088 0.000 2.857 4 L HA 0.274 4.622 4.340 0.013 0.000 0.249 4 L C 0.558 177.406 176.870 -0.036 0.000 1.172 4 L CA -0.299 54.527 54.840 -0.023 0.000 0.980 4 L CB -0.189 41.824 42.059 -0.076 0.000 1.299 4 L HN -0.039 nan 8.230 nan 0.000 0.535 5 S N 0.453 116.132 115.700 -0.035 0.000 2.552 5 S HA 0.281 4.759 4.470 0.013 0.000 0.289 5 S C 1.267 175.852 174.600 -0.024 0.000 1.304 5 S CA 0.773 58.954 58.200 -0.032 0.000 1.063 5 S CB 0.867 64.053 63.200 -0.024 0.000 0.848 5 S HN 0.638 nan 8.310 nan 0.000 0.499 6 G N 2.243 111.022 108.800 -0.034 0.000 2.176 6 G HA2 -0.203 3.765 3.960 0.013 0.000 0.253 6 G HA3 -0.203 3.765 3.960 0.013 0.000 0.253 6 G C -0.098 174.759 174.900 -0.072 0.000 0.979 6 G CA -0.118 44.954 45.100 -0.046 0.000 0.641 6 G HN 0.528 nan 8.290 nan 0.000 0.530 7 K N 0.395 120.755 120.400 -0.068 0.000 2.138 7 K HA 0.597 4.925 4.320 0.013 0.000 0.263 7 K C 0.228 176.744 176.600 -0.140 0.000 0.965 7 K CA -0.621 55.613 56.287 -0.089 0.000 0.868 7 K CB 1.425 33.901 32.500 -0.040 0.000 1.083 7 K HN 0.298 nan 8.250 nan 0.000 0.443 8 R N 2.431 122.782 120.500 -0.248 0.000 2.360 8 R HA 0.463 4.811 4.340 0.013 0.000 0.318 8 R C -0.437 175.770 176.300 -0.156 0.000 0.950 8 R CA -0.649 55.140 56.100 -0.520 0.000 0.837 8 R CB 0.931 30.403 30.300 -1.379 0.000 1.165 8 R HN 0.360 nan 8.270 nan 0.000 0.458 9 I N 4.241 124.900 120.570 0.148 0.000 2.498 9 I HA 0.276 4.454 4.170 0.013 0.000 0.290 9 I C -0.507 175.851 176.117 0.401 0.000 1.032 9 I CA -1.108 60.383 61.300 0.319 0.000 1.073 9 I CB 1.698 39.804 38.000 0.177 0.000 1.251 9 I HN 0.448 nan 8.210 nan 0.000 0.426 10 L N 7.579 129.056 121.223 0.424 0.000 2.292 10 L HA 0.547 4.895 4.340 0.013 0.000 0.284 10 L C -0.673 176.277 176.870 0.134 0.000 1.065 10 L CA -0.096 54.852 54.840 0.180 0.000 0.806 10 L CB 1.343 43.507 42.059 0.175 0.000 1.175 10 L HN 0.321 nan 8.230 nan 0.000 0.431 11 V N 4.183 124.054 119.914 -0.071 0.000 2.409 11 V HA 0.553 4.681 4.120 0.013 0.000 0.291 11 V C 0.339 176.482 176.094 0.082 0.000 1.020 11 V CA -0.297 62.007 62.300 0.007 0.000 0.848 11 V CB 1.452 33.210 31.823 -0.108 0.000 0.990 11 V HN 0.933 nan 8.190 nan 0.000 0.430 12 T N 0.533 115.161 114.554 0.124 0.000 2.936 12 T HA 0.684 5.042 4.350 0.013 0.000 0.282 12 T C 1.020 175.784 174.700 0.106 0.000 1.003 12 T CA 0.152 62.309 62.100 0.095 0.000 1.005 12 T CB 1.601 70.497 68.868 0.047 0.000 1.097 12 T HN 1.830 nan 8.240 nan 0.000 0.532 13 G N -0.308 108.541 108.800 0.081 0.000 2.159 13 G HA2 -0.211 3.757 3.960 0.013 0.000 0.256 13 G HA3 -0.211 3.757 3.960 0.013 0.000 0.256 13 G C 0.055 175.024 174.900 0.114 0.000 0.977 13 G CA -0.050 45.091 45.100 0.069 0.000 0.652 13 G HN 1.089 nan 8.290 nan 0.000 0.531 14 V N 0.516 120.540 119.914 0.184 0.000 2.470 14 V HA 0.543 4.671 4.120 0.013 0.000 0.276 14 V C 1.203 177.401 176.094 0.173 0.000 1.040 14 V CA 1.138 63.563 62.300 0.207 0.000 1.008 14 V CB 1.136 33.143 31.823 0.307 0.000 0.990 14 V HN 0.974 nan 8.190 nan 0.000 0.477 15 A N 4.089 126.985 122.820 0.127 0.000 2.242 15 A HA 0.573 4.901 4.320 0.013 0.000 0.205 15 A C 0.731 178.381 177.584 0.110 0.000 1.353 15 A CA 0.660 52.757 52.037 0.099 0.000 1.005 15 A CB 0.488 19.517 19.000 0.048 0.000 1.127 15 A HN 0.978 nan 8.150 nan 0.000 0.498 16 S N -0.875 114.864 115.700 0.064 0.000 2.661 16 S HA 0.318 4.796 4.470 0.013 0.000 0.268 16 S C 0.181 174.557 174.600 -0.374 0.000 1.162 16 S CA 0.085 58.277 58.200 -0.013 0.000 0.817 16 S CB 0.602 63.782 63.200 -0.033 0.000 1.141 16 S HN 0.358 nan 8.310 nan 0.000 0.477 17 K N 0.077 120.152 120.400 -0.541 0.000 2.486 17 K HA 0.272 4.600 4.320 0.013 0.000 0.194 17 K C 1.158 177.529 176.600 -0.382 0.000 1.033 17 K CA 0.619 56.328 56.287 -0.964 0.000 1.004 17 K CB -0.605 31.409 32.500 -0.810 0.000 0.798 17 K HN 0.557 nan 8.250 nan 0.000 0.495 18 L N 1.142 122.254 121.223 -0.184 0.000 2.446 18 L HA 0.090 4.438 4.340 0.013 0.000 0.219 18 L C 0.498 177.361 176.870 -0.012 0.000 1.116 18 L CA -0.266 54.537 54.840 -0.060 0.000 0.844 18 L CB -0.057 41.972 42.059 -0.049 0.000 0.970 18 L HN 0.063 nan 8.230 nan 0.000 0.457 19 S N 0.364 116.054 115.700 -0.017 0.000 2.558 19 S HA 0.017 4.495 4.470 0.013 0.000 0.291 19 S C 1.567 176.216 174.600 0.082 0.000 1.306 19 S CA -0.215 58.006 58.200 0.035 0.000 1.056 19 S CB 0.840 64.073 63.200 0.053 0.000 0.836 19 S HN 0.144 nan 8.310 nan 0.000 0.504 20 I N 2.461 123.066 120.570 0.058 0.000 2.264 20 I HA -0.263 3.915 4.170 0.013 0.000 0.248 20 I C 2.435 178.605 176.117 0.088 0.000 1.111 20 I CA 1.461 62.801 61.300 0.066 0.000 1.382 20 I CB -0.427 37.601 38.000 0.046 0.000 1.060 20 I HN 0.792 nan 8.210 nan 0.000 0.418 21 A N -0.236 122.646 122.820 0.103 0.000 2.019 21 A HA -0.271 4.057 4.320 0.013 0.000 0.219 21 A C 2.225 179.909 177.584 0.167 0.000 1.164 21 A CA 1.318 53.434 52.037 0.132 0.000 0.644 21 A CB -0.858 18.231 19.000 0.148 0.000 0.805 21 A HN 0.531 nan 8.150 nan 0.000 0.449 22 Y N 0.709 121.021 120.300 0.021 0.000 2.200 22 Y HA -0.030 4.528 4.550 0.013 0.000 0.290 22 Y C 2.432 178.327 175.900 -0.009 0.000 1.137 22 Y CA 1.434 59.512 58.100 -0.036 0.000 1.163 22 Y CB -0.723 37.630 38.460 -0.179 0.000 0.988 22 Y HN 0.232 nan 8.280 nan 0.000 0.518 23 G N 0.197 108.998 108.800 0.002 0.000 2.432 23 G HA2 -0.214 3.754 3.960 0.013 0.000 0.219 23 G HA3 -0.214 3.754 3.960 0.013 0.000 0.219 23 G C 1.690 176.567 174.900 -0.038 0.000 1.135 23 G CA 1.209 46.276 45.100 -0.054 0.000 0.767 23 G HN 0.491 nan 8.290 nan 0.000 0.550 24 I N 1.210 121.790 120.570 0.016 0.000 2.202 24 I HA -0.106 4.072 4.170 0.013 0.000 0.242 24 I C 3.300 179.434 176.117 0.029 0.000 1.091 24 I CA 0.865 62.190 61.300 0.041 0.000 1.368 24 I CB -0.295 37.748 38.000 0.072 0.000 1.058 24 I HN 0.223 nan 8.210 nan 0.000 0.410 25 A N 0.574 123.416 122.820 0.037 0.000 1.883 25 A HA -0.288 4.040 4.320 0.013 0.000 0.217 25 A C 2.267 179.862 177.584 0.018 0.000 1.186 25 A CA 1.847 53.929 52.037 0.074 0.000 0.624 25 A CB -0.751 18.404 19.000 0.258 0.000 0.822 25 A HN 0.497 nan 8.150 nan 0.000 0.444 26 Q N -0.756 118.966 119.800 -0.130 0.000 2.084 26 Q HA -0.090 4.258 4.340 0.013 0.000 0.202 26 Q C 2.409 178.402 176.000 -0.012 0.000 0.978 26 Q CA 1.396 57.132 55.803 -0.112 0.000 0.844 26 Q CB -0.399 28.188 28.738 -0.251 0.000 0.898 26 Q HN 0.694 nan 8.270 nan 0.000 0.426 27 A N 0.741 123.548 122.820 -0.022 0.000 1.930 27 A HA -0.151 4.177 4.320 0.013 0.000 0.217 27 A C 2.051 179.617 177.584 -0.031 0.000 1.175 27 A CA 1.226 53.257 52.037 -0.010 0.000 0.627 27 A CB -0.424 18.590 19.000 0.024 0.000 0.815 27 A HN 0.278 nan 8.150 nan 0.000 0.443 28 M N -1.800 117.803 119.600 0.005 0.000 2.175 28 M HA -0.129 4.359 4.480 0.013 0.000 0.264 28 M C 2.207 178.505 176.300 -0.003 0.000 1.063 28 M CA 1.899 57.194 55.300 -0.009 0.000 1.119 28 M CB -0.491 32.131 32.600 0.036 0.000 1.377 28 M HN 0.727 nan 8.290 nan 0.000 0.415 29 H N 0.461 119.512 119.070 -0.032 0.000 2.321 29 H HA -0.095 4.468 4.556 0.013 0.000 0.300 29 H C 2.116 177.415 175.328 -0.049 0.000 1.087 29 H CA 1.900 57.939 56.048 -0.014 0.000 1.319 29 H CB -0.059 29.714 29.762 0.019 0.000 1.379 29 H HN 0.169 nan 8.280 nan 0.000 0.501 30 R N 0.263 120.671 120.500 -0.153 0.000 2.105 30 R HA -0.107 4.241 4.340 0.013 0.000 0.239 30 R C 0.934 177.080 176.300 -0.255 0.000 1.135 30 R CA 1.637 57.614 56.100 -0.204 0.000 0.967 30 R CB 0.088 30.331 30.300 -0.095 0.000 0.861 30 R HN 0.409 nan 8.270 nan 0.000 0.442 31 E N -0.873 119.147 120.200 -0.299 0.000 2.445 31 E HA 0.069 4.427 4.350 0.013 0.000 0.189 31 E C 0.779 177.197 176.600 -0.302 0.000 1.069 31 E CA 0.664 56.808 56.400 -0.427 0.000 0.871 31 E CB 0.825 30.011 29.700 -0.858 0.000 0.991 31 E HN 0.636 nan 8.360 nan 0.000 0.481 32 G N 0.928 109.590 108.800 -0.230 0.000 2.175 32 G HA2 -0.292 3.676 3.960 0.013 0.000 0.244 32 G HA3 -0.292 3.676 3.960 0.013 0.000 0.244 32 G C 0.593 175.443 174.900 -0.083 0.000 0.982 32 G CA 0.072 45.080 45.100 -0.152 0.000 0.641 32 G HN 0.524 nan 8.290 nan 0.000 0.527 33 A N 0.065 122.849 122.820 -0.061 0.000 2.425 33 A HA 0.587 4.915 4.320 0.013 0.000 0.242 33 A C 0.414 178.041 177.584 0.072 0.000 1.077 33 A CA 0.330 52.367 52.037 0.000 0.000 0.781 33 A CB 0.285 19.296 19.000 0.018 0.000 1.020 33 A HN 0.488 nan 8.150 nan 0.000 0.494 34 E N 0.610 120.860 120.200 0.083 0.000 2.227 34 E HA 0.514 4.872 4.350 0.013 0.000 0.282 34 E C -0.968 175.819 176.600 0.311 0.000 1.015 34 E CA -0.157 56.360 56.400 0.195 0.000 0.823 34 E CB 1.174 30.991 29.700 0.194 0.000 1.081 34 E HN 0.528 nan 8.360 nan 0.000 0.396 35 L N 1.421 122.836 121.223 0.319 0.000 2.319 35 L HA 0.809 5.157 4.340 0.013 0.000 0.267 35 L C -0.416 176.468 176.870 0.023 0.000 1.011 35 L CA -1.016 53.931 54.840 0.179 0.000 0.818 35 L CB 1.853 43.863 42.059 -0.082 0.000 1.316 35 L HN 0.544 nan 8.230 nan 0.000 0.432 36 A N 1.248 123.895 122.820 -0.288 0.000 2.435 36 A HA 0.880 5.208 4.320 0.013 0.000 0.304 36 A C -1.536 175.749 177.584 -0.499 0.000 1.064 36 A CA -0.326 51.432 52.037 -0.465 0.000 0.727 36 A CB 1.259 19.727 19.000 -0.887 0.000 1.284 36 A HN 0.460 nan 8.150 nan 0.000 0.415 37 F N 0.266 120.157 119.950 -0.099 0.000 2.577 37 F HA 0.707 5.242 4.527 0.013 0.000 0.318 37 F C 0.822 176.591 175.800 -0.051 0.000 1.065 37 F CA -0.181 57.806 58.000 -0.021 0.000 0.929 37 F CB 2.818 41.847 39.000 0.048 0.000 1.237 37 F HN 0.662 nan 8.300 nan 0.000 0.468 38 T N -0.990 113.651 114.554 0.146 0.000 2.932 38 T HA 0.759 5.117 4.350 0.013 0.000 0.289 38 T C -1.356 173.413 174.700 0.114 0.000 1.039 38 T CA -0.747 61.351 62.100 -0.004 0.000 1.024 38 T CB 1.824 70.602 68.868 -0.151 0.000 1.090 38 T HN 0.570 nan 8.240 nan 0.000 0.496 39 Y N -0.930 119.357 120.300 -0.021 0.000 2.492 39 Y HA 0.550 5.108 4.550 0.013 0.000 0.346 39 Y C 1.167 177.039 175.900 -0.046 0.000 0.997 39 Y CA -1.307 56.779 58.100 -0.024 0.000 1.025 39 Y CB 1.710 40.149 38.460 -0.036 0.000 1.263 39 Y HN 0.742 nan 8.280 nan 0.000 0.454 40 Q N 2.260 122.099 119.800 0.065 0.000 2.020 40 Q HA -0.128 4.220 4.340 0.013 0.000 0.202 40 Q C -0.559 175.442 176.000 0.001 0.000 0.982 40 Q CA 2.131 57.923 55.803 -0.018 0.000 0.838 40 Q CB 0.143 28.873 28.738 -0.013 0.000 0.899 40 Q HN 0.964 nan 8.270 nan 0.000 0.423 41 N N -1.939 116.835 118.700 0.123 0.000 2.972 41 N HA 0.109 4.857 4.740 0.013 0.000 0.262 41 N C -0.691 174.938 175.510 0.198 0.000 1.478 41 N CA -0.385 52.737 53.050 0.119 0.000 0.841 41 N CB 0.161 38.663 38.487 0.026 0.000 1.512 41 N HN -0.248 nan 8.380 nan 0.000 0.548 42 D N -0.457 120.009 120.400 0.109 0.000 2.218 42 D HA -0.146 4.502 4.640 0.013 0.000 0.204 42 D C 1.262 177.531 176.300 -0.051 0.000 0.976 42 D CA 0.966 54.984 54.000 0.030 0.000 0.853 42 D CB 0.113 40.921 40.800 0.012 0.000 0.939 42 D HN 0.514 nan 8.370 nan 0.000 0.481 43 K N 0.642 121.021 120.400 -0.034 0.000 2.147 43 K HA -0.090 4.238 4.320 0.013 0.000 0.205 43 K C 1.741 178.288 176.600 -0.088 0.000 1.049 43 K CA 0.647 56.899 56.287 -0.058 0.000 0.936 43 K CB -0.113 32.364 32.500 -0.038 0.000 0.722 43 K HN 0.249 nan 8.250 nan 0.000 0.446 44 L N 0.293 121.471 121.223 -0.075 0.000 2.554 44 L HA 0.064 4.412 4.340 0.013 0.000 0.225 44 L C 2.371 179.077 176.870 -0.274 0.000 1.104 44 L CA 0.032 54.806 54.840 -0.110 0.000 0.866 44 L CB -0.120 41.938 42.059 -0.002 0.000 1.047 44 L HN 0.101 nan 8.230 nan 0.000 0.468 45 K N 1.153 121.280 120.400 -0.455 0.000 2.034 45 K HA -0.201 4.127 4.320 0.013 0.000 0.214 45 K C 2.030 178.293 176.600 -0.560 0.000 1.051 45 K CA 1.860 57.619 56.287 -0.881 0.000 0.931 45 K CB -0.356 31.653 32.500 -0.819 0.000 0.715 45 K HN 0.306 nan 8.250 nan 0.000 0.446 46 G N 1.191 109.761 108.800 -0.383 0.000 2.514 46 G HA2 -0.307 3.661 3.960 0.013 0.000 0.217 46 G HA3 -0.307 3.661 3.960 0.013 0.000 0.217 46 G C 1.413 176.072 174.900 -0.401 0.000 1.198 46 G CA 1.234 46.138 45.100 -0.327 0.000 0.780 46 G HN 0.398 nan 8.290 nan 0.000 0.565 47 R N -0.024 120.202 120.500 -0.457 0.000 2.091 47 R HA -0.041 4.307 4.340 0.013 0.000 0.238 47 R C 2.537 178.256 176.300 -0.968 0.000 1.136 47 R CA 1.379 57.027 56.100 -0.753 0.000 0.959 47 R CB -0.918 29.006 30.300 -0.627 0.000 0.856 47 R HN 0.313 nan 8.270 nan 0.000 0.437 48 V N 1.692 121.289 119.914 -0.529 0.000 2.427 48 V HA -0.185 3.943 4.120 0.013 0.000 0.248 48 V C 2.119 178.008 176.094 -0.342 0.000 1.051 48 V CA 1.738 63.847 62.300 -0.318 0.000 1.048 48 V CB -0.487 31.275 31.823 -0.102 0.000 0.666 48 V HN 0.327 nan 8.190 nan 0.000 0.456 49 E N -0.078 119.917 120.200 -0.343 0.000 2.077 49 E HA -0.265 4.093 4.350 0.013 0.000 0.193 49 E C 2.295 178.748 176.600 -0.245 0.000 0.989 49 E CA 1.407 57.654 56.400 -0.255 0.000 0.800 49 E CB -0.081 29.479 29.700 -0.234 0.000 0.746 49 E HN 0.699 nan 8.360 nan 0.000 0.452 50 E N 0.015 120.023 120.200 -0.320 0.000 2.106 50 E HA -0.167 4.191 4.350 0.013 0.000 0.192 50 E C 1.619 178.123 176.600 -0.160 0.000 0.984 50 E CA 0.742 56.988 56.400 -0.256 0.000 0.806 50 E CB 0.039 29.549 29.700 -0.317 0.000 0.750 50 E HN 0.145 nan 8.360 nan 0.000 0.458 51 F N 0.975 120.806 119.950 -0.197 0.000 2.163 51 F HA 0.042 4.578 4.527 0.014 0.000 0.297 51 F C 2.473 178.080 175.800 -0.321 0.000 1.094 51 F CA 0.835 58.722 58.000 -0.188 0.000 1.290 51 F CB -1.228 37.682 39.000 -0.150 0.000 1.017 51 F HN 0.091 nan 8.300 nan 0.000 0.483 52 A N 0.317 122.930 122.820 -0.345 0.000 1.883 52 A HA -0.097 4.231 4.320 0.013 0.000 0.217 52 A C 2.487 180.012 177.584 -0.097 0.000 1.186 52 A CA 2.075 53.853 52.037 -0.431 0.000 0.624 52 A CB -1.320 17.482 19.000 -0.329 0.000 0.822 52 A HN 0.296 nan 8.150 nan 0.000 0.444 53 A N -0.778 121.994 122.820 -0.081 0.000 1.933 53 A HA -0.220 4.108 4.320 0.013 0.000 0.218 53 A C 2.072 179.638 177.584 -0.029 0.000 1.175 53 A CA 1.653 53.667 52.037 -0.038 0.000 0.628 53 A CB -0.577 18.393 19.000 -0.050 0.000 0.814 53 A HN 0.672 nan 8.150 nan 0.000 0.444 54 Q N -0.746 119.039 119.800 -0.025 0.000 2.291 54 Q HA 0.041 4.389 4.340 0.013 0.000 0.205 54 Q C 0.842 176.774 176.000 -0.113 0.000 0.970 54 Q CA 0.740 56.529 55.803 -0.022 0.000 0.876 54 Q CB -0.157 28.604 28.738 0.039 0.000 0.935 54 Q HN 0.646 nan 8.270 nan 0.000 0.455 55 L N -0.478 120.645 121.223 -0.168 0.000 2.872 55 L HA 0.300 4.648 4.340 0.013 0.000 0.245 55 L C 0.694 177.420 176.870 -0.240 0.000 1.211 55 L CA -0.153 54.422 54.840 -0.441 0.000 1.013 55 L CB 0.075 41.981 42.059 -0.255 0.000 1.326 55 L HN 0.235 nan 8.230 nan 0.000 0.525 56 G N 0.790 109.552 108.800 -0.064 0.000 2.283 56 G HA2 -0.305 3.663 3.960 0.013 0.000 0.280 56 G HA3 -0.305 3.663 3.960 0.013 0.000 0.280 56 G C 0.184 175.146 174.900 0.103 0.000 1.029 56 G CA 0.783 45.914 45.100 0.052 0.000 0.840 56 G HN 0.440 nan 8.290 nan 0.000 0.505 57 S N -0.663 115.107 115.700 0.117 0.000 2.532 57 S HA 0.626 5.104 4.470 0.013 0.000 0.301 57 S C 0.278 174.934 174.600 0.094 0.000 1.083 57 S CA 0.218 58.511 58.200 0.156 0.000 1.025 57 S CB 1.516 64.902 63.200 0.311 0.000 1.056 57 S HN 0.502 nan 8.310 nan 0.000 0.494 58 D N 2.346 122.782 120.400 0.060 0.000 2.599 58 D HA 0.250 4.898 4.640 0.013 0.000 0.249 58 D C -0.322 175.970 176.300 -0.013 0.000 1.313 58 D CA -0.127 53.884 54.000 0.019 0.000 0.815 58 D CB -0.362 40.443 40.800 0.007 0.000 1.077 58 D HN 0.432 nan 8.370 nan 0.000 0.492 59 I N 1.074 121.628 120.570 -0.026 0.000 2.347 59 I HA 0.332 4.510 4.170 0.013 0.000 0.283 59 I C -0.837 175.258 176.117 -0.037 0.000 1.058 59 I CA -0.879 60.343 61.300 -0.130 0.000 1.202 59 I CB 1.493 39.266 38.000 -0.378 0.000 1.386 59 I HN -0.179 nan 8.210 nan 0.000 0.475 60 V N 7.739 127.656 119.914 0.005 0.000 2.447 60 V HA 0.479 4.607 4.120 0.013 0.000 0.292 60 V C -0.246 175.916 176.094 0.113 0.000 1.021 60 V CA -0.410 61.956 62.300 0.110 0.000 0.850 60 V CB 1.818 33.708 31.823 0.111 0.000 1.005 60 V HN 0.474 nan 8.190 nan 0.000 0.426 61 L N 3.303 124.531 121.223 0.007 0.000 2.381 61 L HA 0.601 4.949 4.340 0.013 0.000 0.268 61 L C -0.094 176.449 176.870 -0.545 0.000 0.997 61 L CA -0.640 54.097 54.840 -0.170 0.000 0.818 61 L CB 2.090 44.010 42.059 -0.231 0.000 1.310 61 L HN 0.503 nan 8.230 nan 0.000 0.416 62 Q N 1.623 120.955 119.800 -0.779 0.000 2.352 62 Q HA 0.268 4.615 4.340 0.013 0.000 0.260 62 Q C -1.286 174.384 176.000 -0.551 0.000 0.976 62 Q CA 0.119 55.273 55.803 -1.082 0.000 0.881 62 Q CB 1.586 29.905 28.738 -0.698 0.000 1.235 62 Q HN 0.758 nan 8.270 nan 0.000 0.419 63 C N 4.375 123.405 119.300 -0.450 0.000 2.924 63 C HA 0.268 4.736 4.460 0.013 0.000 0.400 63 C C -1.609 173.268 174.990 -0.188 0.000 1.032 63 C CA -0.794 58.055 59.018 -0.281 0.000 1.236 63 C CB 1.245 28.811 27.740 -0.290 0.000 1.660 63 C HN 0.884 nan 8.230 nan 0.000 0.510 64 D N 3.466 123.785 120.400 -0.134 0.000 2.392 64 D HA 0.277 4.925 4.640 0.013 0.000 0.228 64 D C 1.089 177.361 176.300 -0.048 0.000 1.074 64 D CA -0.223 53.726 54.000 -0.085 0.000 0.838 64 D CB 1.847 42.602 40.800 -0.073 0.000 1.067 64 D HN 0.670 nan 8.370 nan 0.000 0.511 65 V N 2.378 122.280 119.914 -0.020 0.000 3.541 65 V HA 0.126 4.254 4.120 0.013 0.000 0.272 65 V C 1.691 177.829 176.094 0.074 0.000 1.215 65 V CA 1.110 63.430 62.300 0.033 0.000 1.176 65 V CB -0.729 31.140 31.823 0.076 0.000 0.854 65 V HN 0.478 nan 8.190 nan 0.000 0.496 66 A N 0.361 123.208 122.820 0.045 0.000 2.066 66 A HA 0.080 4.408 4.320 0.013 0.000 0.218 66 A C 1.081 178.702 177.584 0.062 0.000 1.157 66 A CA 0.645 52.720 52.037 0.062 0.000 0.670 66 A CB -0.263 18.750 19.000 0.023 0.000 0.804 66 A HN 0.739 nan 8.150 nan 0.000 0.453 67 E N 0.041 120.265 120.200 0.040 0.000 2.158 67 E HA 0.251 4.609 4.350 0.013 0.000 0.271 67 E C -0.594 176.035 176.600 0.048 0.000 0.911 67 E CA -0.673 55.748 56.400 0.035 0.000 0.767 67 E CB 1.364 31.068 29.700 0.005 0.000 1.120 67 E HN 0.118 nan 8.360 nan 0.000 0.405 68 D N 2.522 122.961 120.400 0.066 0.000 2.117 68 D HA -0.176 4.472 4.640 0.013 0.000 0.197 68 D C 1.813 178.142 176.300 0.050 0.000 0.987 68 D CA 1.433 55.480 54.000 0.077 0.000 0.829 68 D CB -0.076 40.774 40.800 0.083 0.000 0.961 68 D HN 0.556 nan 8.370 nan 0.000 0.460 69 A N 0.297 123.135 122.820 0.030 0.000 1.908 69 A HA -0.191 4.137 4.320 0.013 0.000 0.218 69 A C 2.327 179.910 177.584 -0.002 0.000 1.181 69 A CA 2.135 54.181 52.037 0.016 0.000 0.627 69 A CB -0.772 18.232 19.000 0.007 0.000 0.818 69 A HN 0.231 nan 8.150 nan 0.000 0.445 70 S N -0.441 115.248 115.700 -0.017 0.000 2.356 70 S HA -0.126 4.352 4.470 0.013 0.000 0.223 70 S C 1.908 176.464 174.600 -0.073 0.000 1.032 70 S CA 1.456 59.623 58.200 -0.055 0.000 1.005 70 S CB -0.526 62.635 63.200 -0.065 0.000 0.867 70 S HN 0.491 nan 8.310 nan 0.000 0.449 71 I N 1.565 122.113 120.570 -0.036 0.000 2.142 71 I HA -0.177 4.001 4.170 0.013 0.000 0.240 71 I C 2.200 178.343 176.117 0.044 0.000 1.078 71 I CA 1.489 62.772 61.300 -0.029 0.000 1.343 71 I CB -0.522 37.510 38.000 0.053 0.000 1.046 71 I HN 0.253 nan 8.210 nan 0.000 0.405 72 D N 0.459 120.907 120.400 0.080 0.000 2.123 72 D HA -0.158 4.490 4.640 0.013 0.000 0.196 72 D C 2.221 178.563 176.300 0.071 0.000 0.992 72 D CA 1.642 55.707 54.000 0.108 0.000 0.833 72 D CB -0.414 40.431 40.800 0.074 0.000 0.954 72 D HN 0.280 nan 8.370 nan 0.000 0.455 73 T N 1.119 115.678 114.554 0.009 0.000 2.777 73 T HA -0.128 4.230 4.350 0.013 0.000 0.266 73 T C 1.817 176.482 174.700 -0.058 0.000 1.040 73 T CA 0.761 62.849 62.100 -0.019 0.000 1.141 73 T CB -0.126 68.719 68.868 -0.039 0.000 0.868 73 T HN 0.100 nan 8.240 nan 0.000 0.444 74 M N 0.381 119.901 119.600 -0.133 0.000 2.080 74 M HA -0.079 4.409 4.480 0.013 0.000 0.260 74 M C 1.682 177.838 176.300 -0.239 0.000 1.068 74 M CA 1.853 57.001 55.300 -0.254 0.000 1.109 74 M CB -0.763 31.588 32.600 -0.415 0.000 1.342 74 M HN 0.239 nan 8.290 nan 0.000 0.405 75 F N 0.468 120.378 119.950 -0.067 0.000 2.259 75 F HA -0.001 4.534 4.527 0.012 0.000 0.298 75 F C 2.620 178.410 175.800 -0.016 0.000 1.088 75 F CA 1.210 59.187 58.000 -0.038 0.000 1.358 75 F CB -1.158 37.848 39.000 0.011 0.000 1.040 75 F HN 0.259 nan 8.300 nan 0.000 0.505 76 A N -0.268 122.639 122.820 0.145 0.000 1.930 76 A HA -0.127 4.201 4.320 0.013 0.000 0.217 76 A C 2.221 179.831 177.584 0.044 0.000 1.175 76 A CA 1.421 53.512 52.037 0.089 0.000 0.627 76 A CB -0.431 18.604 19.000 0.058 0.000 0.815 76 A HN 0.193 nan 8.150 nan 0.000 0.443 77 E N -0.358 119.840 120.200 -0.003 0.000 2.077 77 E HA -0.164 4.194 4.350 0.013 0.000 0.193 77 E C 1.964 178.531 176.600 -0.054 0.000 0.989 77 E CA 1.102 57.479 56.400 -0.038 0.000 0.800 77 E CB -0.609 29.044 29.700 -0.079 0.000 0.746 77 E HN 0.509 nan 8.360 nan 0.000 0.452 78 L N 0.811 121.990 121.223 -0.074 0.000 2.083 78 L HA -0.026 4.322 4.340 0.013 0.000 0.209 78 L C 2.112 178.985 176.870 0.004 0.000 1.083 78 L CA 2.119 56.885 54.840 -0.123 0.000 0.752 78 L CB -0.888 41.080 42.059 -0.151 0.000 0.899 78 L HN 0.150 nan 8.230 nan 0.000 0.433 79 G N -0.998 107.861 108.800 0.097 0.000 2.498 79 G HA2 -0.254 3.714 3.960 0.013 0.000 0.219 79 G HA3 -0.254 3.714 3.960 0.013 0.000 0.219 79 G C 1.631 176.596 174.900 0.109 0.000 1.119 79 G CA 0.757 45.944 45.100 0.145 0.000 0.766 79 G HN 0.442 nan 8.290 nan 0.000 0.552 80 K N -0.232 120.204 120.400 0.060 0.000 2.217 80 K HA 0.040 4.368 4.320 0.013 0.000 0.202 80 K C 2.425 179.064 176.600 0.065 0.000 1.051 80 K CA 1.311 57.628 56.287 0.050 0.000 0.952 80 K CB 0.104 32.615 32.500 0.020 0.000 0.736 80 K HN 0.413 nan 8.250 nan 0.000 0.453 81 V N -3.981 115.969 119.914 0.060 0.000 3.212 81 V HA 0.173 4.301 4.120 0.013 0.000 0.244 81 V C 0.037 176.323 176.094 0.320 0.000 1.151 81 V CA -0.283 62.081 62.300 0.106 0.000 1.119 81 V CB -0.000 31.812 31.823 -0.018 0.000 0.838 81 V HN 0.165 nan 8.190 nan 0.000 0.470 82 W N 2.119 123.436 121.300 0.029 0.000 2.416 82 W HA 0.572 5.239 4.660 0.012 0.000 0.294 82 W C -2.237 174.353 176.519 0.118 0.000 0.966 82 W CA -3.099 54.284 57.345 0.063 0.000 1.686 82 W CB 0.491 29.961 29.460 0.016 0.000 1.612 82 W HN 0.177 nan 8.180 nan 0.000 0.420 83 P HA -0.167 nan 4.420 nan 0.000 0.216 83 P C 0.331 177.769 177.300 0.232 0.000 1.150 83 P CA 1.860 65.086 63.100 0.209 0.000 0.837 83 P CB 0.605 32.385 31.700 0.133 0.000 0.786 84 K N -0.681 119.854 120.400 0.225 0.000 2.435 84 K HA 0.558 4.886 4.320 0.013 0.000 0.251 84 K C -0.229 176.524 176.600 0.255 0.000 0.954 84 K CA -0.664 55.731 56.287 0.180 0.000 0.820 84 K CB 2.279 34.805 32.500 0.042 0.000 1.292 84 K HN 0.027 nan 8.250 nan 0.000 0.436 85 F N -1.686 118.252 119.950 -0.019 0.000 2.789 85 F HA 0.477 5.012 4.527 0.013 0.000 0.319 85 F C -0.425 175.329 175.800 -0.077 0.000 1.168 85 F CA -1.006 56.924 58.000 -0.116 0.000 0.934 85 F CB 0.922 39.917 39.000 -0.007 0.000 1.375 85 F HN 0.320 nan 8.300 nan 0.000 0.480 86 D N 0.234 120.588 120.400 -0.078 0.000 2.462 86 D HA 0.465 5.113 4.640 0.013 0.000 0.221 86 D C 0.532 176.769 176.300 -0.105 0.000 1.173 86 D CA 0.742 54.654 54.000 -0.146 0.000 0.831 86 D CB 0.951 41.695 40.800 -0.093 0.000 1.001 86 D HN 1.075 nan 8.370 nan 0.000 0.499 87 G N 1.299 110.060 108.800 -0.064 0.000 2.347 87 G HA2 0.226 4.194 3.960 0.013 0.000 0.341 87 G HA3 0.226 4.194 3.960 0.013 0.000 0.341 87 G C -1.502 173.661 174.900 0.438 0.000 1.287 87 G CA -0.924 44.190 45.100 0.022 0.000 0.984 87 G HN 0.125 nan 8.290 nan 0.000 0.526 88 F N -2.177 117.951 119.950 0.297 0.000 2.662 88 F HA 0.827 5.363 4.527 0.014 0.000 0.312 88 F C -0.769 175.196 175.800 0.275 0.000 1.113 88 F CA -1.601 56.603 58.000 0.340 0.000 0.951 88 F CB 1.560 40.820 39.000 0.433 0.000 1.344 88 F HN 0.541 nan 8.300 nan 0.000 0.462 89 V N 1.991 122.198 119.914 0.488 0.000 2.384 89 V HA 0.267 4.395 4.120 0.013 0.000 0.287 89 V C -0.676 175.694 176.094 0.459 0.000 1.020 89 V CA -0.471 62.044 62.300 0.359 0.000 0.850 89 V CB 1.011 32.959 31.823 0.209 0.000 0.987 89 V HN 0.938 nan 8.190 nan 0.000 0.436 90 H N 4.118 123.392 119.070 0.341 0.000 2.685 90 H HA 0.372 4.936 4.556 0.013 0.000 0.286 90 H C -0.460 174.917 175.328 0.082 0.000 1.102 90 H CA -0.011 56.196 56.048 0.265 0.000 1.254 90 H CB 1.353 31.322 29.762 0.345 0.000 1.397 90 H HN 0.598 nan 8.280 nan 0.000 0.473 91 S N 7.226 122.848 115.700 -0.130 0.000 2.078 91 S HA 0.407 4.885 4.470 0.013 0.000 0.168 91 S C -0.706 173.791 174.600 -0.171 0.000 1.542 91 S CA -0.571 57.563 58.200 -0.110 0.000 1.223 91 S CB -0.760 62.444 63.200 0.007 0.000 1.152 91 S HN 0.620 nan 8.310 nan 0.000 0.452 92 I N 1.963 122.337 120.570 -0.328 0.000 2.571 92 I HA 0.640 4.818 4.170 0.013 0.000 0.289 92 I C 0.123 176.175 176.117 -0.108 0.000 1.115 92 I CA -0.639 60.521 61.300 -0.232 0.000 1.045 92 I CB 2.339 40.146 38.000 -0.322 0.000 1.238 92 I HN 0.534 nan 8.210 nan 0.000 0.424 93 G N 4.892 113.693 108.800 0.001 0.000 2.718 93 G HA2 0.771 4.739 3.960 0.013 0.000 0.295 93 G HA3 0.771 4.739 3.960 0.013 0.000 0.295 93 G C -2.131 172.866 174.900 0.162 0.000 1.421 93 G CA -0.478 44.658 45.100 0.061 0.000 0.902 93 G HN 0.380 nan 8.290 nan 0.000 0.501 94 F N 0.509 120.439 119.950 -0.033 0.000 2.688 94 F HA 0.747 5.283 4.527 0.014 0.000 0.308 94 F C -1.059 174.717 175.800 -0.040 0.000 1.117 94 F CA -0.302 57.678 58.000 -0.032 0.000 0.976 94 F CB 1.787 40.779 39.000 -0.013 0.000 1.291 94 F HN 1.101 nan 8.300 nan 0.000 0.439 95 A N 4.589 126.733 122.820 -1.127 0.000 2.574 95 A HA 0.824 5.152 4.320 0.013 0.000 0.297 95 A C -3.123 173.722 177.584 -1.231 0.000 1.062 95 A CA -1.781 49.720 52.037 -0.893 0.000 0.686 95 A CB 1.540 20.282 19.000 -0.429 0.000 1.285 95 A HN 0.406 nan 8.150 nan 0.000 0.403 96 P HA 0.134 nan 4.420 nan 0.000 0.265 96 P C 1.313 178.474 177.300 -0.232 0.000 1.187 96 P CA 0.839 63.767 63.100 -0.286 0.000 0.766 96 P CB 0.672 32.349 31.700 -0.039 0.000 0.820 97 G N 3.233 111.962 108.800 -0.117 0.000 2.469 97 G HA2 -0.305 3.663 3.960 0.013 0.000 0.220 97 G HA3 -0.305 3.663 3.960 0.013 0.000 0.220 97 G C 1.109 175.981 174.900 -0.048 0.000 1.136 97 G CA 0.998 46.055 45.100 -0.072 0.000 0.759 97 G HN 0.623 nan 8.290 nan 0.000 0.562 98 D N 0.231 120.614 120.400 -0.027 0.000 2.263 98 D HA -0.127 4.521 4.640 0.013 0.000 0.208 98 D C 1.999 178.291 176.300 -0.014 0.000 0.971 98 D CA 0.885 54.878 54.000 -0.011 0.000 0.867 98 D CB -0.436 40.364 40.800 -0.000 0.000 0.929 98 D HN 0.277 nan 8.370 nan 0.000 0.492 99 Q N -0.058 119.721 119.800 -0.035 0.000 2.297 99 Q HA 0.084 4.432 4.340 0.013 0.000 0.204 99 Q C 1.732 177.731 176.000 -0.002 0.000 0.962 99 Q CA 0.466 56.259 55.803 -0.017 0.000 0.879 99 Q CB 0.061 28.770 28.738 -0.048 0.000 0.947 99 Q HN 0.481 nan 8.270 nan 0.000 0.462 100 L N 0.845 122.054 121.223 -0.024 0.000 2.912 100 L HA 0.276 4.624 4.340 0.013 0.000 0.240 100 L C -0.349 176.541 176.870 0.034 0.000 1.262 100 L CA -0.275 54.563 54.840 -0.002 0.000 1.058 100 L CB 0.065 42.100 42.059 -0.040 0.000 1.383 100 L HN -0.063 nan 8.230 nan 0.000 0.512 101 D N 0.114 120.537 120.400 0.039 0.000 2.855 101 D HA 0.562 5.210 4.640 0.013 0.000 0.241 101 D C 0.270 176.600 176.300 0.050 0.000 1.277 101 D CA 0.355 54.382 54.000 0.045 0.000 0.918 101 D CB 1.659 42.477 40.800 0.030 0.000 1.462 101 D HN 0.181 nan 8.370 nan 0.000 0.559 102 G N 3.062 111.898 108.800 0.059 0.000 2.725 102 G HA2 -0.150 3.818 3.960 0.013 0.000 0.220 102 G HA3 -0.150 3.818 3.960 0.013 0.000 0.220 102 G C -0.350 174.597 174.900 0.078 0.000 1.357 102 G CA -0.387 44.748 45.100 0.058 0.000 0.866 102 G HN 0.759 nan 8.290 nan 0.000 0.548 103 D N -0.309 120.132 120.400 0.067 0.000 2.583 103 D HA -0.009 4.639 4.640 0.013 0.000 0.232 103 D C 1.313 177.675 176.300 0.103 0.000 1.128 103 D CA 0.660 54.711 54.000 0.085 0.000 0.859 103 D CB 0.358 41.189 40.800 0.051 0.000 1.169 103 D HN 0.580 nan 8.370 nan 0.000 0.481 104 Y N 4.460 124.785 120.300 0.042 0.000 2.145 104 Y HA -0.205 4.356 4.550 0.019 0.000 0.286 104 Y C 1.868 177.796 175.900 0.045 0.000 1.145 104 Y CA 1.410 59.539 58.100 0.048 0.000 1.148 104 Y CB -0.382 38.116 38.460 0.062 0.000 0.981 104 Y HN 0.313 nan 8.280 nan 0.000 0.507 105 V N 1.305 121.076 119.914 -0.238 0.000 2.407 105 V HA -0.303 3.825 4.120 0.013 0.000 0.248 105 V C 2.006 177.966 176.094 -0.224 0.000 1.055 105 V CA 2.151 64.251 62.300 -0.333 0.000 1.049 105 V CB -0.717 31.043 31.823 -0.106 0.000 0.662 105 V HN 0.463 nan 8.190 nan 0.000 0.455 106 N N 0.380 119.011 118.700 -0.115 0.000 2.270 106 N HA -0.021 4.727 4.740 0.013 0.000 0.181 106 N C 1.775 177.240 175.510 -0.076 0.000 1.016 106 N CA 1.470 54.476 53.050 -0.074 0.000 0.870 106 N CB -0.292 38.178 38.487 -0.029 0.000 0.979 106 N HN 0.494 nan 8.380 nan 0.000 0.431 107 A N 0.490 123.263 122.820 -0.078 0.000 1.975 107 A HA 0.075 4.403 4.320 0.013 0.000 0.215 107 A C 1.136 178.682 177.584 -0.063 0.000 1.170 107 A CA 0.078 52.088 52.037 -0.046 0.000 0.656 107 A CB -0.299 18.705 19.000 0.007 0.000 0.821 107 A HN 0.091 nan 8.150 nan 0.000 0.449 108 V N 1.838 121.659 119.914 -0.155 0.000 2.740 108 V HA 0.431 4.559 4.120 0.013 0.000 0.303 108 V C 0.466 176.522 176.094 -0.063 0.000 1.054 108 V CA 0.885 63.124 62.300 -0.101 0.000 1.106 108 V CB 1.111 32.782 31.823 -0.254 0.000 0.957 108 V HN 0.690 nan 8.190 nan 0.000 0.486 109 T N 3.109 117.669 114.554 0.011 0.000 2.906 109 T HA 0.424 4.782 4.350 0.013 0.000 0.295 109 T C 0.774 175.498 174.700 0.039 0.000 1.075 109 T CA -0.535 61.568 62.100 0.006 0.000 1.005 109 T CB 1.567 70.443 68.868 0.013 0.000 1.136 109 T HN 0.619 nan 8.240 nan 0.000 0.498 110 R N 0.239 120.736 120.500 -0.004 0.000 2.083 110 R HA -0.157 4.191 4.340 0.013 0.000 0.237 110 R C 2.124 178.475 176.300 0.084 0.000 1.137 110 R CA 2.184 58.277 56.100 -0.012 0.000 0.951 110 R CB -0.343 29.930 30.300 -0.045 0.000 0.851 110 R HN 0.840 nan 8.270 nan 0.000 0.434 111 E N -0.654 119.591 120.200 0.074 0.000 2.106 111 E HA -0.072 4.286 4.350 0.013 0.000 0.192 111 E C 1.749 178.429 176.600 0.133 0.000 0.984 111 E CA 1.571 58.030 56.400 0.098 0.000 0.806 111 E CB -0.444 29.295 29.700 0.066 0.000 0.750 111 E HN 0.457 nan 8.360 nan 0.000 0.458 112 G N -0.045 108.828 108.800 0.123 0.000 2.440 112 G HA2 -0.298 3.670 3.960 0.013 0.000 0.218 112 G HA3 -0.298 3.670 3.960 0.013 0.000 0.218 112 G C 1.498 176.509 174.900 0.185 0.000 1.154 112 G CA 0.801 45.970 45.100 0.115 0.000 0.767 112 G HN 0.401 nan 8.290 nan 0.000 0.552 113 F N 1.596 121.598 119.950 0.087 0.000 2.102 113 F HA -0.010 4.524 4.527 0.012 0.000 0.298 113 F C 2.553 178.467 175.800 0.191 0.000 1.105 113 F CA 2.146 60.244 58.000 0.164 0.000 1.239 113 F CB -0.161 38.892 39.000 0.088 0.000 0.991 113 F HN 0.084 nan 8.300 nan 0.000 0.474 114 K N 0.783 121.436 120.400 0.422 0.000 2.009 114 K HA -0.211 4.117 4.320 0.013 0.000 0.210 114 K C 2.206 178.915 176.600 0.182 0.000 1.049 114 K CA 2.346 58.797 56.287 0.274 0.000 0.929 114 K CB -0.581 32.039 32.500 0.200 0.000 0.714 114 K HN 0.424 nan 8.250 nan 0.000 0.440 115 I N 0.966 121.637 120.570 0.169 0.000 2.226 115 I HA -0.256 3.922 4.170 0.013 0.000 0.245 115 I C 2.565 178.773 176.117 0.151 0.000 1.100 115 I CA 1.153 62.556 61.300 0.172 0.000 1.374 115 I CB -0.387 37.734 38.000 0.201 0.000 1.057 115 I HN 0.242 nan 8.210 nan 0.000 0.413 116 A N 0.338 123.204 122.820 0.077 0.000 1.883 116 A HA -0.277 4.051 4.320 0.013 0.000 0.217 116 A C 2.071 179.620 177.584 -0.058 0.000 1.186 116 A CA 2.035 54.052 52.037 -0.034 0.000 0.624 116 A CB -1.011 17.911 19.000 -0.130 0.000 0.822 116 A HN 0.435 nan 8.150 nan 0.000 0.444 117 H N -1.120 117.875 119.070 -0.125 0.000 2.363 117 H HA -0.035 4.528 4.556 0.012 0.000 0.301 117 H C 1.971 177.329 175.328 0.049 0.000 1.074 117 H CA 1.550 57.535 56.048 -0.104 0.000 1.354 117 H CB -0.212 29.394 29.762 -0.260 0.000 1.397 117 H HN 0.635 nan 8.280 nan 0.000 0.516 118 D N 0.076 120.597 120.400 0.201 0.000 2.087 118 D HA -0.137 4.511 4.640 0.013 0.000 0.192 118 D C 1.886 178.331 176.300 0.242 0.000 0.993 118 D CA 1.307 55.441 54.000 0.223 0.000 0.828 118 D CB -0.017 40.883 40.800 0.167 0.000 0.968 118 D HN 0.126 nan 8.370 nan 0.000 0.448 119 I N 0.296 120.987 120.570 0.202 0.000 2.286 119 I HA -0.119 4.059 4.170 0.013 0.000 0.245 119 I C 2.275 178.512 176.117 0.199 0.000 1.104 119 I CA 0.972 62.392 61.300 0.200 0.000 1.397 119 I CB -1.283 36.848 38.000 0.217 0.000 1.072 119 I HN 0.021 nan 8.210 nan 0.000 0.417 120 S N -0.334 115.453 115.700 0.145 0.000 2.470 120 S HA -0.025 4.453 4.470 0.013 0.000 0.225 120 S C 1.993 176.693 174.600 0.166 0.000 1.006 120 S CA 1.044 59.322 58.200 0.130 0.000 0.934 120 S CB 0.245 63.457 63.200 0.020 0.000 0.778 120 S HN 0.481 nan 8.310 nan 0.000 0.517 121 S N -0.354 115.438 115.700 0.153 0.000 3.148 121 S HA 0.142 4.620 4.470 0.013 0.000 0.246 121 S C 1.501 176.215 174.600 0.190 0.000 1.041 121 S CA -0.297 57.995 58.200 0.155 0.000 0.813 121 S CB -0.733 62.537 63.200 0.116 0.000 0.813 121 S HN 0.393 nan 8.310 nan 0.000 0.546 122 Y N 3.490 123.869 120.300 0.133 0.000 2.165 122 Y HA -0.153 4.405 4.550 0.012 0.000 0.286 122 Y C 2.574 178.555 175.900 0.134 0.000 1.155 122 Y CA 2.370 60.542 58.100 0.119 0.000 1.164 122 Y CB -0.767 37.753 38.460 0.101 0.000 0.978 122 Y HN 0.491 nan 8.280 nan 0.000 0.513 123 S N -0.310 115.431 115.700 0.070 0.000 2.402 123 S HA -0.287 4.191 4.470 0.013 0.000 0.233 123 S C 1.977 176.578 174.600 0.002 0.000 1.030 123 S CA 1.298 59.532 58.200 0.056 0.000 1.003 123 S CB -1.461 61.901 63.200 0.271 0.000 0.813 123 S HN 0.499 nan 8.310 nan 0.000 0.477 124 F N 2.130 121.887 119.950 -0.322 0.000 2.102 124 F HA 0.030 4.564 4.527 0.011 0.000 0.298 124 F C 2.458 178.153 175.800 -0.176 0.000 1.105 124 F CA 1.148 58.856 58.000 -0.485 0.000 1.239 124 F CB -0.910 37.698 39.000 -0.653 0.000 0.991 124 F HN 0.183 nan 8.300 nan 0.000 0.474 125 V N 0.221 119.971 119.914 -0.273 0.000 2.719 125 V HA -0.050 4.078 4.120 0.013 0.000 0.252 125 V C 2.364 178.248 176.094 -0.350 0.000 1.065 125 V CA 1.456 63.554 62.300 -0.336 0.000 1.086 125 V CB -0.753 30.927 31.823 -0.237 0.000 0.700 125 V HN 0.414 nan 8.190 nan 0.000 0.467 126 A N -0.381 122.125 122.820 -0.523 0.000 1.930 126 A HA -0.190 4.138 4.320 0.013 0.000 0.217 126 A C 2.176 179.706 177.584 -0.091 0.000 1.175 126 A CA 2.154 53.991 52.037 -0.334 0.000 0.627 126 A CB -0.436 18.388 19.000 -0.293 0.000 0.815 126 A HN 0.544 nan 8.150 nan 0.000 0.443 127 M N -0.578 118.991 119.600 -0.052 0.000 2.132 127 M HA -0.125 4.363 4.480 0.013 0.000 0.263 127 M C 2.556 178.856 176.300 -0.000 0.000 1.065 127 M CA 1.378 56.684 55.300 0.010 0.000 1.122 127 M CB -0.442 32.013 32.600 -0.242 0.000 1.365 127 M HN 0.473 nan 8.290 nan 0.000 0.411 128 A N 0.831 123.687 122.820 0.060 0.000 1.908 128 A HA -0.194 4.134 4.320 0.013 0.000 0.218 128 A C 2.099 179.643 177.584 -0.067 0.000 1.181 128 A CA 1.820 53.882 52.037 0.041 0.000 0.627 128 A CB -0.549 18.386 19.000 -0.107 0.000 0.818 128 A HN 0.444 nan 8.150 nan 0.000 0.445 129 K N -0.315 120.040 120.400 -0.074 0.000 2.026 129 K HA -0.079 4.249 4.320 0.013 0.000 0.208 129 K C 2.253 178.812 176.600 -0.069 0.000 1.048 129 K CA 1.248 57.501 56.287 -0.057 0.000 0.929 129 K CB -0.348 32.140 32.500 -0.020 0.000 0.713 129 K HN 0.436 nan 8.250 nan 0.000 0.439 130 A N 0.985 123.762 122.820 -0.070 0.000 2.015 130 A HA -0.145 4.183 4.320 0.013 0.000 0.219 130 A C 2.223 179.625 177.584 -0.303 0.000 1.163 130 A CA 1.541 53.527 52.037 -0.084 0.000 0.646 130 A CB -0.646 18.412 19.000 0.098 0.000 0.806 130 A HN 0.645 nan 8.150 nan 0.000 0.448 131 C N -2.686 116.311 119.300 -0.505 0.000 3.125 131 C HA 0.515 4.983 4.460 0.013 0.000 0.284 131 C C 2.014 176.845 174.990 -0.266 0.000 1.386 131 C CA -0.141 58.533 59.018 -0.573 0.000 1.763 131 C CB -1.177 25.915 27.740 -1.080 0.000 2.377 131 C HN 0.598 nan 8.230 nan 0.000 0.620 132 R N 2.612 123.003 120.500 -0.181 0.000 2.096 132 R HA -0.165 4.183 4.340 0.013 0.000 0.240 132 R C 2.288 178.513 176.300 -0.125 0.000 1.139 132 R CA 2.499 58.518 56.100 -0.136 0.000 0.952 132 R CB -0.210 30.032 30.300 -0.098 0.000 0.854 132 R HN 0.742 nan 8.270 nan 0.000 0.436 133 S N -0.736 114.906 115.700 -0.096 0.000 2.561 133 S HA -0.041 4.437 4.470 0.013 0.000 0.225 133 S C 1.689 176.251 174.600 -0.063 0.000 0.977 133 S CA 0.605 58.764 58.200 -0.068 0.000 0.926 133 S CB 0.030 63.207 63.200 -0.040 0.000 0.769 133 S HN 0.332 nan 8.310 nan 0.000 0.533 134 M N 0.772 120.325 119.600 -0.079 0.000 2.509 134 M HA 0.321 4.809 4.480 0.013 0.000 0.250 134 M C -0.131 176.055 176.300 -0.189 0.000 1.132 134 M CA 0.267 55.547 55.300 -0.033 0.000 1.080 134 M CB -0.133 32.548 32.600 0.136 0.000 1.408 134 M HN 0.220 nan 8.290 nan 0.000 0.484 135 L N 1.926 122.976 121.223 -0.289 0.000 2.360 135 L HA 0.150 4.498 4.340 0.013 0.000 0.276 135 L C 0.254 176.990 176.870 -0.224 0.000 1.121 135 L CA -0.460 54.160 54.840 -0.368 0.000 0.845 135 L CB -0.040 41.818 42.059 -0.334 0.000 1.143 135 L HN 0.169 nan 8.230 nan 0.000 0.452 136 N N 3.952 122.525 118.700 -0.212 0.000 2.415 136 N HA 0.191 4.939 4.740 0.013 0.000 0.248 136 N C -2.306 173.127 175.510 -0.128 0.000 1.271 136 N CA -1.205 51.762 53.050 -0.138 0.000 0.913 136 N CB 0.316 38.730 38.487 -0.123 0.000 1.129 136 N HN 0.285 nan 8.380 nan 0.000 0.444 137 P HA 0.085 nan 4.420 nan 0.000 0.265 137 P C 0.682 177.929 177.300 -0.089 0.000 1.193 137 P CA 0.486 63.535 63.100 -0.085 0.000 0.765 137 P CB 0.306 31.967 31.700 -0.065 0.000 0.823 138 G N 1.278 110.024 108.800 -0.090 0.000 2.175 138 G HA2 -0.226 3.742 3.960 0.013 0.000 0.244 138 G HA3 -0.226 3.742 3.960 0.013 0.000 0.244 138 G C 0.439 175.276 174.900 -0.105 0.000 0.982 138 G CA -0.059 44.988 45.100 -0.088 0.000 0.641 138 G HN 0.589 nan 8.290 nan 0.000 0.527 139 S N 0.135 115.758 115.700 -0.128 0.000 2.593 139 S HA 0.679 5.157 4.470 0.013 0.000 0.269 139 S C 0.495 175.008 174.600 -0.145 0.000 1.334 139 S CA 0.564 58.672 58.200 -0.152 0.000 1.015 139 S CB 1.489 64.562 63.200 -0.211 0.000 0.912 139 S HN 1.723 nan 8.310 nan 0.000 0.541 140 A N 2.310 125.044 122.820 -0.143 0.000 2.398 140 A HA 0.703 5.031 4.320 0.013 0.000 0.301 140 A C -1.089 176.390 177.584 -0.175 0.000 1.041 140 A CA -0.689 51.264 52.037 -0.138 0.000 0.711 140 A CB 0.797 19.734 19.000 -0.106 0.000 1.240 140 A HN 0.708 nan 8.150 nan 0.000 0.420 141 L N 2.077 123.177 121.223 -0.206 0.000 2.325 141 L HA 0.760 5.108 4.340 0.013 0.000 0.278 141 L C -0.868 175.995 176.870 -0.012 0.000 1.023 141 L CA -0.935 53.729 54.840 -0.293 0.000 0.811 141 L CB 1.733 43.500 42.059 -0.487 0.000 1.249 141 L HN 0.696 nan 8.230 nan 0.000 0.431 142 L N 1.553 122.820 121.223 0.073 0.000 2.422 142 L HA 0.712 5.060 4.340 0.013 0.000 0.264 142 L C -0.520 176.351 176.870 0.002 0.000 0.984 142 L CA 0.233 55.122 54.840 0.080 0.000 0.819 142 L CB 2.411 44.501 42.059 0.051 0.000 1.330 142 L HN 0.617 nan 8.230 nan 0.000 0.410 143 T N 3.648 118.074 114.554 -0.213 0.000 2.887 143 T HA 0.694 5.052 4.350 0.013 0.000 0.292 143 T C -1.789 172.834 174.700 -0.128 0.000 1.087 143 T CA -0.606 61.295 62.100 -0.332 0.000 1.009 143 T CB 0.976 69.244 68.868 -1.000 0.000 1.203 143 T HN 0.443 nan 8.240 nan 0.000 0.518 144 L N 2.763 123.951 121.223 -0.058 0.000 2.333 144 L HA 0.640 4.988 4.340 0.013 0.000 0.280 144 L C 0.193 177.073 176.870 0.018 0.000 1.004 144 L CA -0.354 54.481 54.840 -0.008 0.000 0.820 144 L CB 1.360 43.428 42.059 0.014 0.000 1.247 144 L HN 0.736 nan 8.230 nan 0.000 0.416 145 S N 2.832 118.551 115.700 0.032 0.000 2.806 145 S HA 0.781 5.259 4.470 0.013 0.000 0.315 145 S C -1.651 173.043 174.600 0.156 0.000 1.127 145 S CA -0.264 57.982 58.200 0.077 0.000 0.918 145 S CB 1.899 65.112 63.200 0.022 0.000 1.240 145 S HN 0.431 nan 8.310 nan 0.000 0.552 146 Y N 0.544 120.849 120.300 0.007 0.000 2.571 146 Y HA 0.434 5.000 4.550 0.026 0.000 0.341 146 Y C 0.187 176.071 175.900 -0.026 0.000 1.076 146 Y CA -0.933 57.144 58.100 -0.038 0.000 1.029 146 Y CB 1.020 39.410 38.460 -0.116 0.000 1.308 146 Y HN 0.534 nan 8.280 nan 0.000 0.461 147 L N 3.553 124.239 121.223 -0.896 0.000 2.263 147 L HA 0.007 4.355 4.340 0.013 0.000 0.216 147 L C 1.937 178.529 176.870 -0.463 0.000 1.111 147 L CA 2.632 57.117 54.840 -0.591 0.000 0.773 147 L CB -0.912 40.809 42.059 -0.563 0.000 0.906 147 L HN 1.014 nan 8.230 nan 0.000 0.439 148 G N -1.324 107.118 108.800 -0.597 0.000 2.501 148 G HA2 -0.241 3.727 3.960 0.013 0.000 0.220 148 G HA3 -0.241 3.727 3.960 0.013 0.000 0.220 148 G C 1.586 176.543 174.900 0.095 0.000 1.114 148 G CA 0.704 45.757 45.100 -0.078 0.000 0.757 148 G HN 0.630 nan 8.290 nan 0.000 0.559 149 A N 0.625 123.484 122.820 0.065 0.000 1.969 149 A HA 0.043 4.371 4.320 0.013 0.000 0.218 149 A C 2.152 179.760 177.584 0.040 0.000 1.169 149 A CA 1.728 53.806 52.037 0.069 0.000 0.635 149 A CB -0.157 18.878 19.000 0.059 0.000 0.810 149 A HN 0.468 nan 8.150 nan 0.000 0.445 150 E N -1.236 118.972 120.200 0.013 0.000 2.251 150 E HA 0.074 4.432 4.350 0.013 0.000 0.194 150 E C 0.219 176.824 176.600 0.009 0.000 0.964 150 E CA 0.135 56.546 56.400 0.019 0.000 0.868 150 E CB 0.279 29.996 29.700 0.030 0.000 0.828 150 E HN 0.342 nan 8.360 nan 0.000 0.481 151 R N 0.229 120.725 120.500 -0.007 0.000 2.837 151 R HA 0.592 4.940 4.340 0.013 0.000 0.271 151 R C -0.909 175.397 176.300 0.010 0.000 0.993 151 R CA -0.820 55.280 56.100 0.000 0.000 0.931 151 R CB 1.613 31.912 30.300 -0.003 0.000 1.206 151 R HN -0.056 nan 8.270 nan 0.000 0.474 152 A N 2.714 125.543 122.820 0.015 0.000 2.354 152 A HA 0.479 4.807 4.320 0.013 0.000 0.281 152 A C 0.029 177.639 177.584 0.044 0.000 1.174 152 A CA -0.215 51.833 52.037 0.019 0.000 0.828 152 A CB -0.102 18.905 19.000 0.011 0.000 1.099 152 A HN 0.576 nan 8.150 nan 0.000 0.516 153 I N 3.998 124.614 120.570 0.077 0.000 2.433 153 I HA 0.316 4.494 4.170 0.013 0.000 0.292 153 I C -2.193 174.000 176.117 0.127 0.000 1.001 153 I CA -2.329 59.031 61.300 0.100 0.000 1.119 153 I CB 2.238 40.308 38.000 0.116 0.000 1.289 153 I HN 0.433 nan 8.210 nan 0.000 0.438 154 P HA 0.094 nan 4.420 nan 0.000 0.262 154 P C -0.038 177.345 177.300 0.138 0.000 1.182 154 P CA 0.396 63.557 63.100 0.103 0.000 0.761 154 P CB 0.266 32.007 31.700 0.069 0.000 0.795 155 N N 0.246 119.032 118.700 0.143 0.000 2.927 155 N HA -0.301 4.447 4.740 0.013 0.000 0.215 155 N C 0.958 176.576 175.510 0.181 0.000 0.868 155 N CA 1.471 54.608 53.050 0.145 0.000 1.075 155 N CB -1.836 36.725 38.487 0.124 0.000 0.989 155 N HN 0.469 nan 8.380 nan 0.000 0.609 156 Y N 2.597 122.942 120.300 0.075 0.000 2.274 156 Y HA -0.194 4.363 4.550 0.012 0.000 0.290 156 Y C 1.525 177.454 175.900 0.048 0.000 1.145 156 Y CA 2.258 60.399 58.100 0.068 0.000 1.203 156 Y CB -0.062 38.472 38.460 0.123 0.000 0.984 156 Y HN 0.170 nan 8.280 nan 0.000 0.533 157 N N -0.887 117.869 118.700 0.093 0.000 1.127 157 N HA -0.359 4.389 4.740 0.013 0.000 0.124 157 N C 1.232 176.707 175.510 -0.058 0.000 0.690 157 N CA 1.916 55.002 53.050 0.060 0.000 0.874 157 N CB -1.493 37.132 38.487 0.229 0.000 1.192 157 N HN 0.256 nan 8.380 nan 0.000 0.573 158 V N 1.315 121.290 119.914 0.101 0.000 2.720 158 V HA -0.133 3.995 4.120 0.013 0.000 0.256 158 V C 2.303 178.292 176.094 -0.174 0.000 1.082 158 V CA 1.660 64.011 62.300 0.085 0.000 1.101 158 V CB -0.381 31.582 31.823 0.234 0.000 0.693 158 V HN 0.353 nan 8.190 nan 0.000 0.479 159 M N -0.090 119.289 119.600 -0.369 0.000 2.213 159 M HA -0.093 4.395 4.480 0.013 0.000 0.263 159 M C 2.209 178.273 176.300 -0.394 0.000 1.062 159 M CA 1.746 56.700 55.300 -0.575 0.000 1.105 159 M CB -1.742 30.210 32.600 -1.080 0.000 1.385 159 M HN 0.487 nan 8.290 nan 0.000 0.417 160 G N 0.262 108.941 108.800 -0.201 0.000 2.421 160 G HA2 -0.169 3.799 3.960 0.013 0.000 0.216 160 G HA3 -0.169 3.799 3.960 0.013 0.000 0.216 160 G C 1.480 176.386 174.900 0.010 0.000 1.171 160 G CA 0.548 45.731 45.100 0.139 0.000 0.775 160 G HN 0.329 nan 8.290 nan 0.000 0.543 161 L N 1.397 122.581 121.223 -0.065 0.000 2.017 161 L HA 0.045 4.393 4.340 0.013 0.000 0.208 161 L C 3.321 180.068 176.870 -0.206 0.000 1.073 161 L CA 1.822 56.650 54.840 -0.020 0.000 0.745 161 L CB -0.815 41.330 42.059 0.143 0.000 0.894 161 L HN 0.272 nan 8.230 nan 0.000 0.432 162 A N -0.853 121.623 122.820 -0.574 0.000 1.908 162 A HA -0.205 4.123 4.320 0.013 0.000 0.218 162 A C 2.315 179.758 177.584 -0.235 0.000 1.181 162 A CA 1.586 53.190 52.037 -0.723 0.000 0.627 162 A CB -0.378 18.237 19.000 -0.642 0.000 0.818 162 A HN 0.245 nan 8.150 nan 0.000 0.445 163 K N -0.132 120.216 120.400 -0.087 0.000 2.097 163 K HA 0.021 4.349 4.320 0.013 0.000 0.205 163 K C 2.258 178.882 176.600 0.041 0.000 1.050 163 K CA 1.235 57.542 56.287 0.034 0.000 0.938 163 K CB -0.890 31.700 32.500 0.150 0.000 0.718 163 K HN 0.455 nan 8.250 nan 0.000 0.442 164 A N 1.136 123.981 122.820 0.040 0.000 1.883 164 A HA -0.206 4.122 4.320 0.013 0.000 0.217 164 A C 2.454 180.088 177.584 0.083 0.000 1.186 164 A CA 2.421 54.497 52.037 0.065 0.000 0.624 164 A CB -0.801 18.244 19.000 0.076 0.000 0.822 164 A HN 0.348 nan 8.150 nan 0.000 0.444 165 S N -0.882 114.865 115.700 0.079 0.000 2.382 165 S HA -0.148 4.330 4.470 0.013 0.000 0.228 165 S C 1.932 176.601 174.600 0.115 0.000 1.027 165 S CA 1.537 59.809 58.200 0.120 0.000 0.991 165 S CB -0.458 62.846 63.200 0.174 0.000 0.823 165 S HN 0.482 nan 8.310 nan 0.000 0.469 166 L N 1.853 123.124 121.223 0.081 0.000 2.046 166 L HA 0.011 4.359 4.340 0.013 0.000 0.208 166 L C 2.245 179.178 176.870 0.104 0.000 1.077 166 L CA 2.037 56.933 54.840 0.093 0.000 0.747 166 L CB -0.809 41.279 42.059 0.048 0.000 0.896 166 L HN 0.363 nan 8.230 nan 0.000 0.432 167 E N -0.540 119.710 120.200 0.083 0.000 2.106 167 E HA -0.181 4.177 4.350 0.013 0.000 0.192 167 E C 2.161 178.831 176.600 0.117 0.000 0.984 167 E CA 0.993 57.441 56.400 0.079 0.000 0.806 167 E CB -0.287 29.445 29.700 0.054 0.000 0.750 167 E HN 0.649 nan 8.360 nan 0.000 0.458 168 A N 1.788 124.696 122.820 0.147 0.000 1.933 168 A HA -0.228 4.100 4.320 0.013 0.000 0.218 168 A C 1.993 179.752 177.584 0.292 0.000 1.175 168 A CA 1.495 53.666 52.037 0.223 0.000 0.628 168 A CB -0.529 18.617 19.000 0.244 0.000 0.814 168 A HN 0.127 nan 8.150 nan 0.000 0.444 169 N N 0.380 119.221 118.700 0.234 0.000 2.069 169 N HA -0.145 4.603 4.740 0.013 0.000 0.191 169 N C 1.619 177.272 175.510 0.239 0.000 1.031 169 N CA 1.758 54.949 53.050 0.235 0.000 0.852 169 N CB -0.530 38.092 38.487 0.226 0.000 1.018 169 N HN 0.182 nan 8.380 nan 0.000 0.423 170 V N 1.262 121.322 119.914 0.242 0.000 2.282 170 V HA -0.251 3.877 4.120 0.013 0.000 0.249 170 V C 2.466 178.629 176.094 0.115 0.000 1.057 170 V CA 1.795 64.224 62.300 0.215 0.000 1.032 170 V CB -0.392 31.530 31.823 0.166 0.000 0.645 170 V HN 0.355 nan 8.190 nan 0.000 0.447 171 R N -1.457 119.096 120.500 0.089 0.000 2.062 171 R HA -0.149 4.199 4.340 0.013 0.000 0.231 171 R C 2.340 178.597 176.300 -0.072 0.000 1.136 171 R CA 2.001 58.090 56.100 -0.019 0.000 0.948 171 R CB -0.564 29.691 30.300 -0.074 0.000 0.845 171 R HN 0.506 nan 8.270 nan 0.000 0.430 172 Y N 0.740 121.055 120.300 0.026 0.000 2.165 172 Y HA -0.212 4.346 4.550 0.013 0.000 0.286 172 Y C 2.506 178.399 175.900 -0.011 0.000 1.155 172 Y CA 1.537 59.645 58.100 0.013 0.000 1.164 172 Y CB -0.238 38.237 38.460 0.025 0.000 0.978 172 Y HN 0.020 nan 8.280 nan 0.000 0.513 173 M N -0.850 118.817 119.600 0.112 0.000 2.086 173 M HA -0.231 4.257 4.480 0.013 0.000 0.261 173 M C 2.541 178.821 176.300 -0.033 0.000 1.067 173 M CA 1.773 57.072 55.300 -0.003 0.000 1.116 173 M CB -0.506 32.039 32.600 -0.092 0.000 1.348 173 M HN 0.305 nan 8.290 nan 0.000 0.407 174 A N 0.266 123.070 122.820 -0.027 0.000 1.933 174 A HA -0.204 4.124 4.320 0.013 0.000 0.218 174 A C 1.864 179.419 177.584 -0.049 0.000 1.175 174 A CA 2.266 54.277 52.037 -0.044 0.000 0.628 174 A CB -0.942 18.037 19.000 -0.035 0.000 0.814 174 A HN 0.526 nan 8.150 nan 0.000 0.444 175 N N -0.121 118.548 118.700 -0.051 0.000 2.216 175 N HA -0.000 4.747 4.740 0.013 0.000 0.183 175 N C 1.650 177.142 175.510 -0.031 0.000 1.017 175 N CA 1.570 54.586 53.050 -0.055 0.000 0.861 175 N CB -0.290 38.141 38.487 -0.094 0.000 0.986 175 N HN 0.351 nan 8.380 nan 0.000 0.428 176 A N -0.174 122.639 122.820 -0.011 0.000 1.970 176 A HA 0.061 4.389 4.320 0.013 0.000 0.216 176 A C 2.001 179.567 177.584 -0.030 0.000 1.170 176 A CA 0.903 52.936 52.037 -0.006 0.000 0.645 176 A CB -0.220 18.789 19.000 0.015 0.000 0.816 176 A HN 0.335 nan 8.150 nan 0.000 0.447 177 M N -0.937 118.634 119.600 -0.049 0.000 2.465 177 M HA 0.113 4.601 4.480 0.013 0.000 0.249 177 M C 2.093 178.352 176.300 -0.068 0.000 1.130 177 M CA 0.592 55.851 55.300 -0.068 0.000 1.067 177 M CB 0.011 32.554 32.600 -0.095 0.000 1.394 177 M HN 0.445 nan 8.290 nan 0.000 0.483 178 G N 2.385 111.149 108.800 -0.060 0.000 2.476 178 G HA2 -0.181 3.787 3.960 0.013 0.000 0.218 178 G HA3 -0.181 3.787 3.960 0.013 0.000 0.218 178 G C -0.969 173.900 174.900 -0.053 0.000 1.164 178 G CA 0.758 45.823 45.100 -0.058 0.000 0.768 178 G HN 0.334 nan 8.290 nan 0.000 0.560 179 P HA -0.047 nan 4.420 nan 0.000 0.219 179 P C 1.524 178.797 177.300 -0.043 0.000 1.146 179 P CA 1.382 64.459 63.100 -0.039 0.000 0.808 179 P CB 0.006 31.687 31.700 -0.032 0.000 0.779 180 E N -0.668 119.502 120.200 -0.051 0.000 2.465 180 E HA 0.128 4.486 4.350 0.013 0.000 0.191 180 E C 0.724 177.284 176.600 -0.067 0.000 1.053 180 E CA 0.510 56.876 56.400 -0.056 0.000 0.869 180 E CB -0.798 28.867 29.700 -0.059 0.000 0.977 180 E HN 0.137 nan 8.360 nan 0.000 0.483 181 G N 0.502 109.261 108.800 -0.068 0.000 2.142 181 G HA2 -0.214 3.754 3.960 0.013 0.000 0.225 181 G HA3 -0.214 3.754 3.960 0.013 0.000 0.225 181 G C -0.156 174.689 174.900 -0.091 0.000 1.015 181 G CA 0.137 45.192 45.100 -0.074 0.000 0.716 181 G HN 0.209 nan 8.290 nan 0.000 0.508 182 V N 0.343 120.198 119.914 -0.098 0.000 2.555 182 V HA 0.663 4.791 4.120 0.013 0.000 0.302 182 V C 0.608 176.637 176.094 -0.109 0.000 1.038 182 V CA -0.951 61.277 62.300 -0.120 0.000 0.887 182 V CB 1.741 33.480 31.823 -0.140 0.000 0.991 182 V HN 0.406 nan 8.190 nan 0.000 0.434 183 R N 2.491 122.923 120.500 -0.113 0.000 2.598 183 R HA 0.844 5.192 4.340 0.013 0.000 0.279 183 R C -1.439 174.803 176.300 -0.097 0.000 0.984 183 R CA -0.683 55.359 56.100 -0.096 0.000 0.999 183 R CB 2.111 32.355 30.300 -0.094 0.000 1.114 183 R HN 0.497 nan 8.270 nan 0.000 0.493 184 V N 2.845 122.722 119.914 -0.062 0.000 2.569 184 V HA 0.398 4.526 4.120 0.013 0.000 0.301 184 V C -0.669 175.445 176.094 0.034 0.000 1.044 184 V CA -0.892 61.397 62.300 -0.018 0.000 0.874 184 V CB 1.620 33.427 31.823 -0.028 0.000 1.002 184 V HN 0.813 nan 8.190 nan 0.000 0.424 185 N N 1.993 120.728 118.700 0.059 0.000 2.831 185 N HA 0.897 5.645 4.740 0.013 0.000 0.276 185 N C -0.778 174.753 175.510 0.036 0.000 1.416 185 N CA -0.464 52.611 53.050 0.042 0.000 0.799 185 N CB 2.738 41.230 38.487 0.008 0.000 1.554 185 N HN 0.776 nan 8.380 nan 0.000 0.541 186 A N 0.224 123.045 122.820 0.001 0.000 2.515 186 A HA 0.761 5.089 4.320 0.013 0.000 0.296 186 A C -1.178 176.388 177.584 -0.030 0.000 1.094 186 A CA -0.532 51.485 52.037 -0.034 0.000 0.718 186 A CB 1.143 20.110 19.000 -0.054 0.000 1.307 186 A HN 0.541 nan 8.150 nan 0.000 0.408 187 I N 1.045 121.600 120.570 -0.026 0.000 2.378 187 I HA 0.327 4.505 4.170 0.013 0.000 0.291 187 I C 0.400 176.494 176.117 -0.038 0.000 0.992 187 I CA -0.311 60.977 61.300 -0.020 0.000 1.154 187 I CB 2.068 40.082 38.000 0.023 0.000 1.315 187 I HN 0.522 nan 8.210 nan 0.000 0.448 188 S N 5.943 121.585 115.700 -0.097 0.000 2.473 188 S HA 0.598 5.076 4.470 0.013 0.000 0.312 188 S C 0.015 174.634 174.600 0.032 0.000 1.087 188 S CA -0.611 57.543 58.200 -0.077 0.000 1.077 188 S CB 0.035 63.072 63.200 -0.272 0.000 1.065 188 S HN 0.633 nan 8.310 nan 0.000 0.510 189 A N 4.050 126.928 122.820 0.098 0.000 2.316 189 A HA 0.735 5.063 4.320 0.013 0.000 0.284 189 A C 0.912 178.607 177.584 0.185 0.000 1.115 189 A CA -0.246 51.862 52.037 0.119 0.000 0.812 189 A CB 0.233 19.289 19.000 0.094 0.000 1.064 189 A HN 0.876 nan 8.150 nan 0.000 0.489 190 G N 0.644 109.528 108.800 0.138 0.000 2.651 190 G HA2 0.485 4.453 3.960 0.013 0.000 0.260 190 G HA3 0.485 4.453 3.960 0.013 0.000 0.260 190 G C -2.555 172.412 174.900 0.112 0.000 1.216 190 G CA -1.042 44.132 45.100 0.123 0.000 0.913 190 G HN 0.575 nan 8.290 nan 0.000 0.535 191 P HA 0.289 nan 4.420 nan 0.000 0.271 191 P C -0.562 176.816 177.300 0.131 0.000 1.220 191 P CA 0.327 63.471 63.100 0.073 0.000 0.768 191 P CB 0.735 32.383 31.700 -0.086 0.000 0.848 192 I N 2.107 122.815 120.570 0.230 0.000 2.569 192 I HA 0.341 4.519 4.170 0.013 0.000 0.290 192 I C 0.592 176.824 176.117 0.193 0.000 1.088 192 I CA -1.115 60.288 61.300 0.173 0.000 1.047 192 I CB 2.724 40.770 38.000 0.078 0.000 1.237 192 I HN 0.178 nan 8.210 nan 0.000 0.421 193 R N 4.749 125.361 120.500 0.187 0.000 2.345 193 R HA 0.281 4.629 4.340 0.013 0.000 0.331 193 R C -0.577 175.702 176.300 -0.036 0.000 1.067 193 R CA 0.321 56.481 56.100 0.099 0.000 0.962 193 R CB 0.262 30.653 30.300 0.152 0.000 0.987 193 R HN 0.840 nan 8.270 nan 0.000 0.451 194 T N -0.049 114.415 114.554 -0.150 0.000 2.864 194 T HA 0.269 4.627 4.350 0.013 0.000 0.289 194 T C 1.438 176.051 174.700 -0.144 0.000 1.082 194 T CA -1.024 61.005 62.100 -0.119 0.000 1.009 194 T CB 1.125 69.930 68.868 -0.105 0.000 1.234 194 T HN 0.429 nan 8.240 nan 0.000 0.526 195 L N 0.644 121.812 121.223 -0.092 0.000 2.012 195 L HA -0.035 4.313 4.340 0.013 0.000 0.210 195 L C 3.139 179.949 176.870 -0.100 0.000 1.073 195 L CA 1.966 56.759 54.840 -0.078 0.000 0.748 195 L CB -0.827 41.208 42.059 -0.041 0.000 0.891 195 L HN 0.957 nan 8.230 nan 0.000 0.431 196 A N -0.452 122.307 122.820 -0.102 0.000 2.015 196 A HA -0.075 4.253 4.320 0.013 0.000 0.219 196 A C 2.474 179.938 177.584 -0.201 0.000 1.163 196 A CA 1.329 53.305 52.037 -0.101 0.000 0.646 196 A CB -0.591 18.373 19.000 -0.059 0.000 0.806 196 A HN 0.408 nan 8.150 nan 0.000 0.448 197 A N -0.264 122.339 122.820 -0.362 0.000 2.019 197 A HA -0.065 4.263 4.320 0.013 0.000 0.219 197 A C 2.288 179.515 177.584 -0.594 0.000 1.164 197 A CA 1.871 53.467 52.037 -0.735 0.000 0.644 197 A CB -0.694 17.483 19.000 -1.372 0.000 0.805 197 A HN 0.444 nan 8.150 nan 0.000 0.449 198 S N -0.442 115.066 115.700 -0.320 0.000 2.474 198 S HA -0.009 4.469 4.470 0.013 0.000 0.235 198 S C 1.836 176.394 174.600 -0.070 0.000 0.997 198 S CA 0.761 58.877 58.200 -0.140 0.000 0.949 198 S CB -0.302 62.850 63.200 -0.080 0.000 0.766 198 S HN 0.764 nan 8.310 nan 0.000 0.517 199 G N 0.813 109.563 108.800 -0.083 0.000 2.650 199 G HA2 0.135 4.103 3.960 0.013 0.000 0.214 199 G HA3 0.135 4.103 3.960 0.013 0.000 0.214 199 G C 0.404 175.291 174.900 -0.021 0.000 1.136 199 G CA -0.076 44.998 45.100 -0.044 0.000 0.789 199 G HN 0.433 nan 8.290 nan 0.000 0.536 200 I N 1.253 121.823 120.570 0.001 0.000 2.312 200 I HA 0.146 4.324 4.170 0.013 0.000 0.291 200 I C 0.545 176.732 176.117 0.117 0.000 1.031 200 I CA -0.624 60.725 61.300 0.081 0.000 1.293 200 I CB 1.357 39.454 38.000 0.163 0.000 1.403 200 I HN -0.086 nan 8.210 nan 0.000 0.484 201 K N 6.971 127.425 120.400 0.090 0.000 2.491 201 K HA -0.106 4.222 4.320 0.013 0.000 0.279 201 K C -0.145 176.514 176.600 0.100 0.000 1.026 201 K CA 0.493 56.830 56.287 0.083 0.000 1.070 201 K CB 0.231 32.769 32.500 0.064 0.000 0.887 201 K HN 0.624 nan 8.250 nan 0.000 0.481 202 D N 3.320 123.775 120.400 0.093 0.000 2.907 202 D HA -0.238 4.410 4.640 0.013 0.000 0.226 202 D C 0.405 176.756 176.300 0.085 0.000 1.141 202 D CA 0.837 54.882 54.000 0.074 0.000 0.779 202 D CB -1.409 39.417 40.800 0.043 0.000 1.095 202 D HN 0.630 nan 8.370 nan 0.000 0.430 203 F N 1.180 121.131 119.950 0.001 0.000 2.091 203 F HA -0.195 4.339 4.527 0.012 0.000 0.299 203 F C 2.456 178.247 175.800 -0.015 0.000 1.103 203 F CA 2.349 60.340 58.000 -0.015 0.000 1.228 203 F CB -0.125 38.859 39.000 -0.025 0.000 0.984 203 F HN 0.037 nan 8.300 nan 0.000 0.477 204 R N 0.520 121.020 120.500 0.001 0.000 2.139 204 R HA -0.220 4.128 4.340 0.013 0.000 0.243 204 R C 2.216 178.423 176.300 -0.154 0.000 1.145 204 R CA 1.931 57.980 56.100 -0.085 0.000 0.976 204 R CB -0.234 30.084 30.300 0.031 0.000 0.866 204 R HN 0.329 nan 8.270 nan 0.000 0.449 205 K N -0.315 120.020 120.400 -0.109 0.000 2.103 205 K HA -0.058 4.270 4.320 0.013 0.000 0.204 205 K C 2.180 178.711 176.600 -0.115 0.000 1.052 205 K CA 1.602 57.841 56.287 -0.081 0.000 0.945 205 K CB -0.031 32.443 32.500 -0.042 0.000 0.722 205 K HN 0.165 nan 8.250 nan 0.000 0.443 206 M N 0.379 119.856 119.600 -0.204 0.000 2.080 206 M HA -0.203 4.285 4.480 0.013 0.000 0.260 206 M C 2.140 178.269 176.300 -0.285 0.000 1.068 206 M CA 1.310 56.477 55.300 -0.221 0.000 1.109 206 M CB -0.349 32.082 32.600 -0.282 0.000 1.342 206 M HN 0.093 nan 8.290 nan 0.000 0.405 207 L N 0.601 121.531 121.223 -0.489 0.000 2.012 207 L HA -0.143 4.205 4.340 0.013 0.000 0.210 207 L C 2.617 179.376 176.870 -0.186 0.000 1.073 207 L CA 2.248 56.851 54.840 -0.396 0.000 0.748 207 L CB -0.936 40.835 42.059 -0.480 0.000 0.891 207 L HN 0.245 nan 8.230 nan 0.000 0.431 208 A N -1.564 121.181 122.820 -0.124 0.000 1.877 208 A HA -0.313 4.015 4.320 0.013 0.000 0.216 208 A C 2.295 179.879 177.584 -0.000 0.000 1.186 208 A CA 1.857 53.867 52.037 -0.046 0.000 0.620 208 A CB -1.052 17.935 19.000 -0.021 0.000 0.822 208 A HN 0.711 nan 8.150 nan 0.000 0.443 209 H N -0.672 118.356 119.070 -0.070 0.000 2.353 209 H HA -0.155 4.407 4.556 0.011 0.000 0.300 209 H C 1.972 177.310 175.328 0.016 0.000 1.090 209 H CA 2.151 58.191 56.048 -0.014 0.000 1.327 209 H CB -0.691 29.068 29.762 -0.004 0.000 1.383 209 H HN 0.415 nan 8.280 nan 0.000 0.508 210 C N 0.500 119.713 119.300 -0.146 0.000 2.425 210 C HA -0.076 4.392 4.460 0.013 0.000 0.277 210 C C 2.640 177.573 174.990 -0.096 0.000 1.280 210 C CA 1.171 60.069 59.018 -0.200 0.000 1.744 210 C CB -0.687 26.834 27.740 -0.364 0.000 1.989 210 C HN 0.713 nan 8.230 nan 0.000 0.491 211 E N 0.675 120.824 120.200 -0.084 0.000 2.077 211 E HA -0.170 4.188 4.350 0.013 0.000 0.193 211 E C 2.244 178.820 176.600 -0.039 0.000 0.989 211 E CA 1.274 57.646 56.400 -0.047 0.000 0.800 211 E CB -0.109 29.567 29.700 -0.039 0.000 0.746 211 E HN 0.640 nan 8.360 nan 0.000 0.452 212 A N 0.362 123.148 122.820 -0.058 0.000 1.929 212 A HA -0.098 4.230 4.320 0.013 0.000 0.216 212 A C 2.182 179.727 177.584 -0.064 0.000 1.176 212 A CA 1.480 53.486 52.037 -0.051 0.000 0.628 212 A CB -0.172 18.802 19.000 -0.042 0.000 0.816 212 A HN 0.289 nan 8.150 nan 0.000 0.444 213 V N -3.813 116.038 119.914 -0.106 0.000 3.643 213 V HA 0.185 4.313 4.120 0.013 0.000 0.280 213 V C 0.666 176.749 176.094 -0.018 0.000 1.351 213 V CA 0.406 62.654 62.300 -0.087 0.000 1.073 213 V CB -0.837 30.881 31.823 -0.175 0.000 0.863 213 V HN 0.189 nan 8.190 nan 0.000 0.436 214 T N 3.644 118.234 114.554 0.061 0.000 2.916 214 T HA 0.213 4.571 4.350 0.013 0.000 0.303 214 T C -1.370 173.344 174.700 0.023 0.000 1.025 214 T CA 0.048 62.208 62.100 0.100 0.000 1.142 214 T CB 1.274 70.213 68.868 0.117 0.000 0.947 214 T HN 0.286 nan 8.240 nan 0.000 0.544 215 P HA -0.118 nan 4.420 nan 0.000 0.216 215 P C 1.419 178.718 177.300 -0.002 0.000 1.154 215 P CA 1.051 64.144 63.100 -0.011 0.000 0.865 215 P CB -0.168 31.520 31.700 -0.019 0.000 0.789 216 I N -5.563 115.013 120.570 0.010 0.000 3.564 216 I HA 0.174 4.352 4.170 0.013 0.000 0.294 216 I C 0.044 176.165 176.117 0.006 0.000 1.289 216 I CA 0.159 61.463 61.300 0.007 0.000 1.325 216 I CB -0.391 37.616 38.000 0.012 0.000 1.039 216 I HN -0.210 nan 8.210 nan 0.000 0.474 217 R N 2.050 122.554 120.500 0.006 0.000 3.531 217 R HA -0.167 4.181 4.340 0.013 0.000 0.280 217 R C -0.535 175.765 176.300 0.001 0.000 1.130 217 R CA 1.156 57.257 56.100 0.000 0.000 0.757 217 R CB -2.109 28.189 30.300 -0.004 0.000 1.218 217 R HN 0.863 nan 8.270 nan 0.000 0.454 218 R N -2.830 117.673 120.500 0.005 0.000 2.716 218 R HA 0.471 4.819 4.340 0.013 0.000 0.271 218 R C -0.464 175.839 176.300 0.005 0.000 1.028 218 R CA -0.612 55.490 56.100 0.003 0.000 0.883 218 R CB 0.792 31.096 30.300 0.007 0.000 1.250 218 R HN -0.003 nan 8.270 nan 0.000 0.465 219 T N -1.078 113.475 114.554 -0.001 0.000 2.874 219 T HA 0.478 4.835 4.350 0.013 0.000 0.281 219 T C 0.887 175.597 174.700 0.017 0.000 0.994 219 T CA -0.493 61.605 62.100 -0.002 0.000 1.015 219 T CB 1.292 70.149 68.868 -0.019 0.000 1.028 219 T HN 0.673 nan 8.240 nan 0.000 0.523 220 V N -0.220 119.710 119.914 0.027 0.000 2.953 220 V HA 0.715 4.843 4.120 0.013 0.000 0.304 220 V C 0.442 176.560 176.094 0.040 0.000 1.073 220 V CA -0.509 61.813 62.300 0.037 0.000 1.064 220 V CB 0.498 32.350 31.823 0.048 0.000 1.047 220 V HN 1.285 nan 8.190 nan 0.000 0.478 221 T N 0.414 114.992 114.554 0.041 0.000 2.949 221 T HA 0.543 4.901 4.350 0.013 0.000 0.287 221 T C 1.144 175.873 174.700 0.048 0.000 1.034 221 T CA -0.120 62.006 62.100 0.043 0.000 1.018 221 T CB 1.477 70.368 68.868 0.038 0.000 1.135 221 T HN 1.110 nan 8.240 nan 0.000 0.532 222 I N -1.572 119.029 120.570 0.050 0.000 2.567 222 I HA -0.023 4.155 4.170 0.013 0.000 0.257 222 I C 1.745 177.889 176.117 0.046 0.000 1.184 222 I CA 1.218 62.551 61.300 0.054 0.000 1.451 222 I CB -0.562 37.479 38.000 0.068 0.000 1.089 222 I HN 0.496 nan 8.210 nan 0.000 0.441 223 E N 1.765 121.989 120.200 0.040 0.000 2.072 223 E HA -0.150 4.208 4.350 0.013 0.000 0.190 223 E C 1.804 178.429 176.600 0.042 0.000 0.982 223 E CA 1.330 57.750 56.400 0.034 0.000 0.803 223 E CB -0.238 29.480 29.700 0.030 0.000 0.755 223 E HN 0.536 nan 8.360 nan 0.000 0.453 224 D N -0.188 120.238 120.400 0.043 0.000 2.097 224 D HA -0.102 4.546 4.640 0.013 0.000 0.197 224 D C 1.959 178.293 176.300 0.056 0.000 0.984 224 D CA 0.901 54.928 54.000 0.045 0.000 0.826 224 D CB -0.161 40.664 40.800 0.042 0.000 0.973 224 D HN 0.036 nan 8.370 nan 0.000 0.460 225 V N 1.019 120.967 119.914 0.058 0.000 2.427 225 V HA -0.105 4.023 4.120 0.013 0.000 0.248 225 V C 2.531 178.669 176.094 0.074 0.000 1.051 225 V CA 1.844 64.183 62.300 0.066 0.000 1.048 225 V CB -0.885 30.976 31.823 0.062 0.000 0.666 225 V HN 0.216 nan 8.190 nan 0.000 0.456 226 G N 0.271 109.110 108.800 0.066 0.000 2.421 226 G HA2 -0.269 3.699 3.960 0.013 0.000 0.216 226 G HA3 -0.269 3.699 3.960 0.013 0.000 0.216 226 G C 1.452 176.412 174.900 0.099 0.000 1.171 226 G CA 0.919 46.059 45.100 0.068 0.000 0.775 226 G HN 0.501 nan 8.290 nan 0.000 0.543 227 N N 0.821 119.583 118.700 0.102 0.000 2.120 227 N HA -0.069 4.679 4.740 0.013 0.000 0.188 227 N C 2.532 178.157 175.510 0.192 0.000 1.024 227 N CA 1.292 54.431 53.050 0.148 0.000 0.852 227 N CB -0.415 38.137 38.487 0.108 0.000 1.003 227 N HN 0.202 nan 8.380 nan 0.000 0.424 228 S N 0.555 116.342 115.700 0.145 0.000 2.383 228 S HA -0.004 4.474 4.470 0.013 0.000 0.227 228 S C 2.019 176.753 174.600 0.224 0.000 1.026 228 S CA 0.960 59.268 58.200 0.180 0.000 0.981 228 S CB -0.178 63.093 63.200 0.118 0.000 0.818 228 S HN 0.494 nan 8.310 nan 0.000 0.472 229 A N 1.557 124.475 122.820 0.163 0.000 1.898 229 A HA 0.160 4.488 4.320 0.013 0.000 0.216 229 A C 2.348 180.031 177.584 0.166 0.000 1.181 229 A CA 1.584 53.704 52.037 0.138 0.000 0.620 229 A CB -1.054 18.009 19.000 0.105 0.000 0.819 229 A HN 0.498 nan 8.150 nan 0.000 0.442 230 A N -0.786 122.163 122.820 0.216 0.000 1.883 230 A HA -0.090 4.238 4.320 0.013 0.000 0.217 230 A C 2.061 179.898 177.584 0.421 0.000 1.186 230 A CA 1.739 53.949 52.037 0.287 0.000 0.624 230 A CB -0.814 18.358 19.000 0.287 0.000 0.822 230 A HN 0.787 nan 8.150 nan 0.000 0.444 231 F N 0.635 120.732 119.950 0.245 0.000 2.095 231 F HA -0.139 4.394 4.527 0.010 0.000 0.298 231 F C 1.754 177.566 175.800 0.020 0.000 1.104 231 F CA 1.837 59.854 58.000 0.029 0.000 1.232 231 F CB -0.370 38.589 39.000 -0.069 0.000 0.987 231 F HN 0.122 nan 8.300 nan 0.000 0.475 232 L N -0.726 120.433 121.223 -0.107 0.000 2.456 232 L HA -0.189 4.159 4.340 0.013 0.000 0.224 232 L C 1.678 178.450 176.870 -0.164 0.000 1.148 232 L CA 0.406 55.108 54.840 -0.231 0.000 0.825 232 L CB -0.620 41.426 42.059 -0.022 0.000 0.937 232 L HN 0.293 nan 8.230 nan 0.000 0.450 233 C N -1.062 118.198 119.300 -0.067 0.000 2.974 233 C HA 0.177 4.645 4.460 0.013 0.000 0.282 233 C C 1.557 176.530 174.990 -0.029 0.000 1.292 233 C CA -0.475 58.522 59.018 -0.036 0.000 1.710 233 C CB -0.904 26.853 27.740 0.028 0.000 2.036 233 C HN 0.514 nan 8.230 nan 0.000 0.629 234 S N -0.078 115.591 115.700 -0.053 0.000 2.722 234 S HA 0.360 4.838 4.470 0.013 0.000 0.292 234 S C 0.268 174.801 174.600 -0.113 0.000 1.135 234 S CA -0.232 57.967 58.200 -0.001 0.000 1.003 234 S CB 0.899 64.205 63.200 0.177 0.000 1.067 234 S HN 0.213 nan 8.310 nan 0.000 0.546 235 D N 0.486 120.852 120.400 -0.056 0.000 2.348 235 D HA 0.063 4.711 4.640 0.013 0.000 0.216 235 D C 1.678 177.908 176.300 -0.116 0.000 0.970 235 D CA 0.460 54.411 54.000 -0.082 0.000 0.889 235 D CB -0.347 40.430 40.800 -0.040 0.000 0.912 235 D HN 0.474 nan 8.370 nan 0.000 0.524 236 L N 0.677 121.808 121.223 -0.153 0.000 2.131 236 L HA -0.131 4.217 4.340 0.013 0.000 0.210 236 L C 1.794 178.526 176.870 -0.230 0.000 1.092 236 L CA 1.153 55.906 54.840 -0.144 0.000 0.759 236 L CB -0.405 41.577 42.059 -0.128 0.000 0.903 236 L HN 0.021 nan 8.230 nan 0.000 0.435 237 S N -0.793 114.596 115.700 -0.519 0.000 2.602 237 S HA 0.331 4.809 4.470 0.013 0.000 0.246 237 S C 1.532 175.980 174.600 -0.254 0.000 1.009 237 S CA 0.073 57.952 58.200 -0.537 0.000 1.052 237 S CB 0.489 63.092 63.200 -0.995 0.000 0.778 237 S HN 0.235 nan 8.310 nan 0.000 0.455 238 A N 1.426 124.149 122.820 -0.161 0.000 2.076 238 A HA 0.179 4.507 4.320 0.013 0.000 0.220 238 A C 2.036 179.574 177.584 -0.077 0.000 1.160 238 A CA 1.267 53.240 52.037 -0.107 0.000 0.653 238 A CB -1.070 17.884 19.000 -0.078 0.000 0.801 238 A HN 0.722 nan 8.150 nan 0.000 0.455 239 G N -1.045 107.720 108.800 -0.059 0.000 2.985 239 G HA2 0.355 4.323 3.960 0.013 0.000 0.209 239 G HA3 0.355 4.323 3.960 0.013 0.000 0.209 239 G C 0.395 175.277 174.900 -0.030 0.000 1.165 239 G CA -0.073 45.006 45.100 -0.034 0.000 0.776 239 G HN 0.428 nan 8.290 nan 0.000 0.541 240 I N 1.035 121.576 120.570 -0.048 0.000 2.339 240 I HA 0.487 4.665 4.170 0.013 0.000 0.290 240 I C -0.462 175.627 176.117 -0.047 0.000 0.994 240 I CA -0.408 60.872 61.300 -0.033 0.000 1.191 240 I CB 1.958 39.947 38.000 -0.019 0.000 1.343 240 I HN -0.058 nan 8.210 nan 0.000 0.458 241 S N 3.530 119.211 115.700 -0.033 0.000 2.533 241 S HA 0.632 5.110 4.470 0.013 0.000 0.271 241 S C 0.283 174.869 174.600 -0.023 0.000 1.143 241 S CA 0.252 58.431 58.200 -0.035 0.000 0.891 241 S CB 1.675 64.847 63.200 -0.047 0.000 1.105 241 S HN 1.090 nan 8.310 nan 0.000 0.468 242 G N 2.204 110.996 108.800 -0.014 0.000 2.143 242 G HA2 -0.208 3.760 3.960 0.013 0.000 0.248 242 G HA3 -0.208 3.760 3.960 0.013 0.000 0.248 242 G C -0.212 174.691 174.900 0.004 0.000 0.991 242 G CA 0.776 45.872 45.100 -0.006 0.000 0.689 242 G HN 0.805 nan 8.290 nan 0.000 0.522 243 E N -0.376 119.828 120.200 0.007 0.000 2.242 243 E HA 0.607 4.965 4.350 0.013 0.000 0.275 243 E C 0.034 176.635 176.600 0.003 0.000 1.002 243 E CA -0.653 55.754 56.400 0.011 0.000 0.841 243 E CB 1.587 31.298 29.700 0.020 0.000 1.109 243 E HN 0.263 nan 8.360 nan 0.000 0.394 244 V N 5.064 124.971 119.914 -0.012 0.000 2.294 244 V HA 0.247 4.375 4.120 0.013 0.000 0.272 244 V C -0.569 175.452 176.094 -0.122 0.000 1.027 244 V CA -0.797 61.458 62.300 -0.075 0.000 0.823 244 V CB 1.169 32.931 31.823 -0.102 0.000 1.030 244 V HN 0.519 nan 8.190 nan 0.000 0.457 245 V N 5.106 124.967 119.914 -0.088 0.000 2.406 245 V HA 0.277 4.405 4.120 0.013 0.000 0.272 245 V C 0.021 176.055 176.094 -0.101 0.000 1.043 245 V CA -0.676 61.605 62.300 -0.031 0.000 0.915 245 V CB 0.691 32.542 31.823 0.048 0.000 0.988 245 V HN 0.848 nan 8.190 nan 0.000 0.466 246 H N 3.085 122.176 119.070 0.036 0.000 2.800 246 H HA 0.348 4.904 4.556 -0.000 0.000 0.291 246 H C 0.007 175.360 175.328 0.042 0.000 1.076 246 H CA -0.226 55.844 56.048 0.037 0.000 1.452 246 H CB 0.874 30.654 29.762 0.030 0.000 1.461 246 H HN 0.389 nan 8.280 nan 0.000 0.488 247 V N 4.124 124.112 119.914 0.124 0.000 2.435 247 V HA 0.074 4.201 4.120 0.013 0.000 0.263 247 V C 0.090 176.247 176.094 0.105 0.000 1.087 247 V CA -0.343 62.016 62.300 0.098 0.000 1.253 247 V CB 0.021 31.888 31.823 0.073 0.000 1.462 247 V HN 0.893 nan 8.190 nan 0.000 0.547 248 D N 0.631 121.108 120.400 0.128 0.000 2.563 248 D HA 0.192 4.840 4.640 0.013 0.000 0.237 248 D C 1.321 177.692 176.300 0.119 0.000 1.282 248 D CA 0.270 54.346 54.000 0.126 0.000 0.816 248 D CB 0.656 41.558 40.800 0.170 0.000 1.066 248 D HN 0.481 nan 8.370 nan 0.000 0.501 249 G N 0.227 109.081 108.800 0.089 0.000 2.166 249 G HA2 -0.127 3.841 3.960 0.013 0.000 0.260 249 G HA3 -0.127 3.841 3.960 0.013 0.000 0.260 249 G C 1.223 176.162 174.900 0.065 0.000 0.986 249 G CA 0.639 45.779 45.100 0.068 0.000 0.683 249 G HN 1.477 nan 8.290 nan 0.000 0.527 250 G N -1.633 107.210 108.800 0.072 0.000 2.175 250 G HA2 -0.174 3.793 3.960 0.013 0.000 0.244 250 G HA3 -0.174 3.793 3.960 0.013 0.000 0.244 250 G C 0.988 175.906 174.900 0.030 0.000 0.982 250 G CA 1.035 46.152 45.100 0.028 0.000 0.641 250 G HN 1.524 nan 8.290 nan 0.000 0.527 251 F N 2.833 122.760 119.950 -0.039 0.000 2.091 251 F HA -0.146 4.387 4.527 0.011 0.000 0.299 251 F C 2.707 178.468 175.800 -0.065 0.000 1.103 251 F CA 2.954 60.924 58.000 -0.049 0.000 1.228 251 F CB -0.238 38.744 39.000 -0.029 0.000 0.984 251 F HN 0.486 nan 8.300 nan 0.000 0.477 252 S N 0.482 116.184 115.700 0.002 0.000 2.474 252 S HA -0.143 4.335 4.470 0.013 0.000 0.235 252 S C 1.571 176.029 174.600 -0.236 0.000 0.997 252 S CA 0.968 59.086 58.200 -0.138 0.000 0.949 252 S CB -1.174 61.963 63.200 -0.105 0.000 0.766 252 S HN 0.503 nan 8.310 nan 0.000 0.517 253 I N -0.368 120.074 120.570 -0.214 0.000 3.793 253 I HA 0.614 4.792 4.170 0.013 0.000 0.315 253 I C 0.571 176.583 176.117 -0.174 0.000 1.275 253 I CA -1.202 59.989 61.300 -0.180 0.000 1.214 253 I CB -0.652 37.262 38.000 -0.144 0.000 1.018 253 I HN 0.337 nan 8.210 nan 0.000 0.439 254 A N 0.828 123.506 122.820 -0.236 0.000 2.386 254 A HA 0.980 5.308 4.320 0.013 0.000 0.308 254 A C -0.629 176.812 177.584 -0.238 0.000 1.128 254 A CA -0.139 51.773 52.037 -0.208 0.000 0.789 254 A CB 1.286 20.168 19.000 -0.197 0.000 1.325 254 A HN 0.547 nan 8.150 nan 0.000 0.437 255 A N 0.314 123.036 122.820 -0.164 0.000 2.488 255 A HA 0.657 4.985 4.320 0.013 0.000 0.298 255 A C -0.051 177.482 177.584 -0.085 0.000 1.044 255 A CA -0.060 51.897 52.037 -0.133 0.000 0.693 255 A CB 0.354 19.295 19.000 -0.099 0.000 1.272 255 A HN 1.712 nan 8.150 nan 0.000 0.402 256 M N 0.852 120.417 119.600 -0.059 0.000 2.818 256 M HA -0.233 4.255 4.480 0.013 0.000 0.204 256 M C 0.669 176.952 176.300 -0.029 0.000 0.552 256 M CA 1.010 56.294 55.300 -0.027 0.000 0.687 256 M CB -1.912 30.674 32.600 -0.023 0.000 2.512 256 M HN 0.937 nan 8.290 nan 0.000 0.563 257 N N 0.478 119.150 118.700 -0.047 0.000 2.289 257 N HA -0.145 4.603 4.740 0.013 0.000 0.184 257 N C 1.055 176.555 175.510 -0.017 0.000 1.016 257 N CA 1.346 54.371 53.050 -0.042 0.000 0.872 257 N CB 0.028 38.476 38.487 -0.065 0.000 0.973 257 N HN 0.498 nan 8.380 nan 0.000 0.433 258 E N 0.813 121.018 120.200 0.009 0.000 2.267 258 E HA -0.104 4.254 4.350 0.013 0.000 0.197 258 E C 0.503 177.116 176.600 0.022 0.000 0.998 258 E CA 0.567 56.988 56.400 0.035 0.000 0.830 258 E CB -0.084 29.669 29.700 0.088 0.000 0.751 258 E HN 0.384 nan 8.360 nan 0.000 0.491 259 L N 0.000 121.229 121.223 0.011 0.000 2.949 259 L HA 0.000 4.348 4.340 0.013 0.000 0.249 259 L CA 0.000 54.844 54.840 0.006 0.000 0.813 259 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 259 L HN 0.000 nan 8.230 nan 0.000 0.502