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 1bdf_1_C DATA FIRST_RESID 1 DATA SEQUENCE MQGSVTEFLK PRLVDIEQVS STHAKVTLEP LERGFGHTLG NALRAILLSS DATA SEQUENCE MPGCAVTEVE IDGVLHEYST KEGVQEDILE ILLNLKGLAV RVQGKDEVIL DATA SEQUENCE TLNKSGIGPV TAADITHDGD VEIVKPQHVI CHLTDENASI SMRIKVQRGR DATA SEQUENCE GYVPASTRIH XXXXXXXIGR LLVDACYSPV ERIAYNVEAA RVEQRTDLDK DATA SEQUENCE LVIEMETNGT IDPEEAIRRA ATILAEQLEA FVDLR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.313 176.300 0.021 0.000 1.140 1 M CA 0.000 55.313 55.300 0.021 0.000 0.988 1 M CB 0.000 32.618 32.600 0.031 0.000 1.302 2 Q N 0.187 120.004 119.800 0.027 0.000 2.327 2 Q HA 0.689 5.028 4.340 -0.001 0.000 0.265 2 Q C -0.935 175.085 176.000 0.035 0.000 0.993 2 Q CA -0.168 55.650 55.803 0.025 0.000 0.885 2 Q CB 1.913 30.663 28.738 0.020 0.000 1.379 2 Q HN 1.398 nan 8.270 nan 0.000 0.408 3 G N -0.883 107.935 108.800 0.030 0.000 2.604 3 G HA2 0.674 4.634 3.960 -0.001 0.000 0.242 3 G HA3 0.674 4.634 3.960 -0.001 0.000 0.242 3 G C 0.304 175.215 174.900 0.018 0.000 1.208 3 G CA 0.903 46.023 45.100 0.035 0.000 0.912 3 G HN 1.513 nan 8.290 nan 0.000 0.502 4 S N -2.826 112.880 115.700 0.009 0.000 2.842 4 S HA 0.283 4.753 4.470 -0.001 0.000 0.240 4 S C -1.011 173.577 174.600 -0.019 0.000 0.987 4 S CA 0.972 59.171 58.200 -0.002 0.000 1.166 4 S CB 0.331 63.533 63.200 0.002 0.000 0.942 4 S HN 1.537 nan 8.310 nan 0.000 0.403 5 V N 3.958 123.852 119.914 -0.033 0.000 2.488 5 V HA 0.653 4.773 4.120 -0.001 0.000 0.293 5 V C -0.654 175.349 176.094 -0.151 0.000 1.027 5 V CA 0.151 62.407 62.300 -0.072 0.000 0.862 5 V CB 1.100 32.886 31.823 -0.062 0.000 1.008 5 V HN 0.573 nan 8.190 nan 0.000 0.428 6 T N 2.745 117.194 114.554 -0.175 0.000 2.856 6 T HA 0.598 4.948 4.350 -0.001 0.000 0.292 6 T C 0.072 174.518 174.700 -0.424 0.000 0.980 6 T CA -0.380 61.539 62.100 -0.302 0.000 1.091 6 T CB 1.653 70.429 68.868 -0.153 0.000 0.936 6 T HN 0.751 nan 8.240 nan 0.000 0.503 7 E N 1.544 121.245 120.200 -0.833 0.000 3.068 7 E HA 0.191 4.541 4.350 -0.001 0.000 0.156 7 E C -1.014 175.237 176.600 -0.581 0.000 0.914 7 E CA -0.040 55.989 56.400 -0.618 0.000 1.393 7 E CB 0.376 29.811 29.700 -0.443 0.000 1.016 7 E HN 0.699 nan 8.360 nan 0.000 0.434 8 F N -0.377 119.547 119.950 -0.044 0.000 2.853 8 F HA 0.398 4.925 4.527 -0.000 0.000 0.155 8 F C 0.889 176.611 175.800 -0.130 0.000 1.549 8 F CA -0.959 56.993 58.000 -0.081 0.000 1.037 8 F CB 0.042 39.007 39.000 -0.057 0.000 1.935 8 F HN -0.209 nan 8.300 nan 0.000 0.257 9 L N 1.815 123.128 121.223 0.149 0.000 3.453 9 L HA -0.142 4.198 4.340 -0.001 0.000 0.650 9 L C -0.950 175.867 176.870 -0.088 0.000 1.276 9 L CA 0.025 54.871 54.840 0.011 0.000 1.063 9 L CB -1.615 40.437 42.059 -0.011 0.000 1.664 9 L HN 0.712 nan 8.230 nan 0.000 0.878 10 K N 3.037 123.397 120.400 -0.068 0.000 2.298 10 K HA 0.723 5.042 4.320 -0.001 0.000 0.280 10 K C -2.136 174.419 176.600 -0.074 0.000 1.032 10 K CA -1.679 54.548 56.287 -0.100 0.000 0.958 10 K CB -0.107 32.352 32.500 -0.068 0.000 0.978 10 K HN 0.286 nan 8.250 nan 0.000 0.472 11 P HA 0.285 nan 4.420 nan 0.000 0.276 11 P C -1.040 176.239 177.300 -0.034 0.000 1.252 11 P CA -0.655 62.417 63.100 -0.046 0.000 0.802 11 P CB 0.879 32.555 31.700 -0.041 0.000 1.035 12 R N 0.421 120.906 120.500 -0.025 0.000 2.707 12 R HA 0.523 4.863 4.340 -0.001 0.000 0.272 12 R C -0.766 175.525 176.300 -0.015 0.000 1.011 12 R CA -1.193 54.895 56.100 -0.021 0.000 0.893 12 R CB 0.648 30.936 30.300 -0.021 0.000 1.233 12 R HN 0.277 nan 8.270 nan 0.000 0.464 13 L N 2.771 123.986 121.223 -0.014 0.000 2.638 13 L HA 0.009 4.348 4.340 -0.001 0.000 0.273 13 L C 0.396 177.261 176.870 -0.008 0.000 1.147 13 L CA 0.163 54.997 54.840 -0.010 0.000 0.941 13 L CB 0.985 43.038 42.059 -0.010 0.000 1.251 13 L HN 0.694 nan 8.230 nan 0.000 0.479 14 V N 4.342 124.253 119.914 -0.005 0.000 3.644 14 V HA 0.216 4.336 4.120 -0.001 0.000 0.267 14 V C 0.121 176.215 176.094 -0.000 0.000 1.277 14 V CA 0.611 62.909 62.300 -0.003 0.000 1.096 14 V CB 0.131 31.952 31.823 -0.002 0.000 0.828 14 V HN 0.918 nan 8.190 nan 0.000 0.446 15 D N -0.665 119.736 120.400 0.001 0.000 2.706 15 D HA 0.264 4.904 4.640 -0.001 0.000 0.227 15 D C -1.633 174.670 176.300 0.004 0.000 1.233 15 D CA -0.339 53.663 54.000 0.004 0.000 0.768 15 D CB 2.028 42.832 40.800 0.006 0.000 1.490 15 D HN 0.090 nan 8.370 nan 0.000 0.458 16 I N 2.306 122.879 120.570 0.005 0.000 2.468 16 I HA 0.221 4.391 4.170 -0.001 0.000 0.285 16 I C -0.436 175.688 176.117 0.013 0.000 1.039 16 I CA -0.577 60.726 61.300 0.006 0.000 1.074 16 I CB 2.139 40.141 38.000 0.003 0.000 1.228 16 I HN 0.278 nan 8.210 nan 0.000 0.436 17 E N 7.137 127.348 120.200 0.018 0.000 2.121 17 E HA 0.215 4.565 4.350 -0.001 0.000 0.255 17 E C -0.741 175.887 176.600 0.046 0.000 0.906 17 E CA -0.639 55.779 56.400 0.031 0.000 0.745 17 E CB 0.877 30.600 29.700 0.038 0.000 1.155 17 E HN 0.460 nan 8.360 nan 0.000 0.424 18 Q N 3.810 123.635 119.800 0.042 0.000 2.409 18 Q HA 0.041 4.380 4.340 -0.001 0.000 0.240 18 Q C 1.099 177.147 176.000 0.080 0.000 1.226 18 Q CA -0.012 55.825 55.803 0.056 0.000 0.895 18 Q CB 1.318 30.079 28.738 0.038 0.000 1.491 18 Q HN 0.533 nan 8.270 nan 0.000 0.509 19 V N 1.517 121.518 119.914 0.145 0.000 2.688 19 V HA -0.207 3.913 4.120 -0.001 0.000 0.256 19 V C 1.181 177.319 176.094 0.073 0.000 1.084 19 V CA 1.902 64.278 62.300 0.126 0.000 1.103 19 V CB -0.445 31.503 31.823 0.210 0.000 0.688 19 V HN 0.825 nan 8.190 nan 0.000 0.480 20 S N -2.244 113.515 115.700 0.097 0.000 2.714 20 S HA 0.174 4.644 4.470 -0.001 0.000 0.280 20 S C 0.882 175.520 174.600 0.064 0.000 1.200 20 S CA 0.188 58.426 58.200 0.064 0.000 0.900 20 S CB 1.011 64.243 63.200 0.053 0.000 1.235 20 S HN 0.251 nan 8.310 nan 0.000 0.512 21 S N 0.280 116.009 115.700 0.049 0.000 2.423 21 S HA 0.030 4.500 4.470 -0.001 0.000 0.231 21 S C 1.356 175.981 174.600 0.042 0.000 1.014 21 S CA 1.495 59.718 58.200 0.039 0.000 0.965 21 S CB -1.026 62.192 63.200 0.030 0.000 0.785 21 S HN 1.567 nan 8.310 nan 0.000 0.495 22 T N -2.228 112.363 114.554 0.062 0.000 3.170 22 T HA 0.271 4.621 4.350 -0.001 0.000 0.288 22 T C -0.121 174.636 174.700 0.095 0.000 0.992 22 T CA -0.532 61.603 62.100 0.059 0.000 0.909 22 T CB -0.101 68.796 68.868 0.049 0.000 1.133 22 T HN 0.498 nan 8.240 nan 0.000 0.530 23 H N 0.663 119.739 119.070 0.009 0.000 2.744 23 H HA 0.763 5.319 4.556 -0.001 0.000 0.339 23 H C -1.405 173.930 175.328 0.011 0.000 1.004 23 H CA -0.258 55.797 56.048 0.011 0.000 1.257 23 H CB 1.652 31.420 29.762 0.010 0.000 1.552 23 H HN 0.417 nan 8.280 nan 0.000 0.522 24 A N 4.196 126.869 122.820 -0.245 0.000 2.532 24 A HA 0.643 4.963 4.320 -0.001 0.000 0.290 24 A C -1.153 176.337 177.584 -0.158 0.000 1.143 24 A CA -0.887 51.093 52.037 -0.096 0.000 0.728 24 A CB 1.727 20.699 19.000 -0.047 0.000 1.317 24 A HN 0.639 nan 8.150 nan 0.000 0.414 25 K N 1.014 121.392 120.400 -0.038 0.000 2.621 25 K HA 0.498 4.818 4.320 -0.001 0.000 0.233 25 K C -1.407 175.190 176.600 -0.006 0.000 0.972 25 K CA -0.341 55.935 56.287 -0.018 0.000 0.988 25 K CB 1.818 34.338 32.500 0.033 0.000 1.187 25 K HN 0.418 nan 8.250 nan 0.000 0.471 26 V N 1.998 121.903 119.914 -0.014 0.000 2.567 26 V HA 0.363 4.483 4.120 -0.001 0.000 0.289 26 V C 0.350 176.445 176.094 0.002 0.000 1.049 26 V CA -0.472 61.824 62.300 -0.007 0.000 0.969 26 V CB 1.483 33.298 31.823 -0.013 0.000 0.995 26 V HN 0.829 nan 8.190 nan 0.000 0.471 27 T N 2.788 117.343 114.554 0.002 0.000 2.890 27 T HA 0.667 5.017 4.350 -0.001 0.000 0.295 27 T C -0.941 173.759 174.700 -0.000 0.000 0.993 27 T CA -0.624 61.479 62.100 0.005 0.000 0.979 27 T CB 0.671 69.545 68.868 0.010 0.000 0.967 27 T HN 0.362 nan 8.240 nan 0.000 0.441 28 L N 3.229 124.450 121.223 -0.003 0.000 2.275 28 L HA 0.539 4.879 4.340 -0.001 0.000 0.288 28 L C 1.284 178.151 176.870 -0.005 0.000 1.046 28 L CA -0.737 54.098 54.840 -0.009 0.000 0.805 28 L CB 1.371 43.421 42.059 -0.015 0.000 1.193 28 L HN 0.806 nan 8.230 nan 0.000 0.426 29 E N 3.833 124.029 120.200 -0.006 0.000 2.067 29 E HA 0.152 4.502 4.350 -0.001 0.000 0.194 29 E C -1.728 174.870 176.600 -0.003 0.000 0.950 29 E CA -0.429 55.970 56.400 -0.002 0.000 0.872 29 E CB 0.010 29.711 29.700 0.001 0.000 0.877 29 E HN 0.435 nan 8.360 nan 0.000 0.470 30 P HA -0.030 nan 4.420 nan 0.000 0.254 30 P C -1.241 176.042 177.300 -0.027 0.000 1.186 30 P CA 1.055 64.147 63.100 -0.014 0.000 0.868 30 P CB 0.010 31.698 31.700 -0.020 0.000 0.856 31 L N 3.496 124.717 121.223 -0.005 0.000 2.404 31 L HA 0.278 4.617 4.340 -0.001 0.000 0.272 31 L C 0.570 177.474 176.870 0.055 0.000 0.980 31 L CA -0.896 53.951 54.840 0.011 0.000 0.836 31 L CB 1.777 43.868 42.059 0.053 0.000 1.238 31 L HN 0.174 nan 8.230 nan 0.000 0.408 32 E N 3.317 123.542 120.200 0.042 0.000 2.415 32 E HA 0.113 4.463 4.350 -0.001 0.000 0.262 32 E C -0.040 176.726 176.600 0.276 0.000 1.038 32 E CA -0.397 56.085 56.400 0.137 0.000 0.921 32 E CB 0.711 30.486 29.700 0.125 0.000 0.950 32 E HN 0.266 nan 8.360 nan 0.000 0.438 33 R N 0.330 120.944 120.500 0.190 0.000 2.566 33 R HA -0.034 4.305 4.340 -0.001 0.000 0.273 33 R C 1.274 177.675 176.300 0.167 0.000 0.981 33 R CA 1.160 57.355 56.100 0.158 0.000 1.091 33 R CB -0.437 29.923 30.300 0.100 0.000 0.924 33 R HN 0.915 nan 8.270 nan 0.000 0.411 34 G N 2.020 110.899 108.800 0.132 0.000 2.253 34 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.251 34 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.251 34 G C 0.765 175.653 174.900 -0.020 0.000 0.998 34 G CA 0.279 45.405 45.100 0.043 0.000 0.621 34 G HN 0.539 nan 8.290 nan 0.000 0.524 35 F N 1.858 121.843 119.950 0.057 0.000 2.615 35 F HA 0.273 4.800 4.527 -0.000 0.000 0.297 35 F C 2.640 178.440 175.800 -0.001 0.000 1.124 35 F CA 1.330 59.346 58.000 0.028 0.000 1.451 35 F CB -0.113 38.896 39.000 0.014 0.000 1.103 35 F HN 0.282 nan 8.300 nan 0.000 0.569 36 G N -0.406 108.480 108.800 0.144 0.000 2.453 36 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.215 36 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.215 36 G C 1.197 176.032 174.900 -0.108 0.000 1.201 36 G CA 1.010 46.103 45.100 -0.012 0.000 0.784 36 G HN 0.377 nan 8.290 nan 0.000 0.545 37 H N -0.311 118.796 119.070 0.061 0.000 2.457 37 H HA 0.069 4.625 4.556 -0.000 0.000 0.294 37 H C 2.871 178.156 175.328 -0.073 0.000 1.064 37 H CA 1.479 57.556 56.048 0.049 0.000 1.330 37 H CB -0.043 29.796 29.762 0.128 0.000 1.395 37 H HN 0.278 nan 8.280 nan 0.000 0.541 38 T N 0.534 115.115 114.554 0.045 0.000 2.737 38 T HA -0.078 4.271 4.350 -0.001 0.000 0.265 38 T C 2.074 176.755 174.700 -0.032 0.000 1.038 38 T CA 1.019 63.106 62.100 -0.023 0.000 1.144 38 T CB -0.174 68.621 68.868 -0.121 0.000 0.866 38 T HN 0.205 nan 8.240 nan 0.000 0.434 39 L N 0.477 121.689 121.223 -0.018 0.000 2.072 39 L HA 0.088 4.428 4.340 -0.001 0.000 0.205 39 L C 3.065 179.817 176.870 -0.197 0.000 1.079 39 L CA 1.153 55.965 54.840 -0.048 0.000 0.752 39 L CB -1.100 40.961 42.059 0.004 0.000 0.906 39 L HN 0.354 nan 8.230 nan 0.000 0.436 40 G N 0.432 108.993 108.800 -0.398 0.000 2.469 40 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.219 40 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.219 40 G C 1.296 175.723 174.900 -0.789 0.000 1.150 40 G CA 1.414 45.952 45.100 -0.937 0.000 0.763 40 G HN 0.416 nan 8.290 nan 0.000 0.561 41 N N 0.491 118.947 118.700 -0.406 0.000 2.300 41 N HA 0.198 4.938 4.740 -0.001 0.000 0.179 41 N C 2.417 177.897 175.510 -0.051 0.000 1.016 41 N CA 0.836 53.836 53.050 -0.085 0.000 0.876 41 N CB -0.112 38.403 38.487 0.047 0.000 0.979 41 N HN 0.343 nan 8.380 nan 0.000 0.432 42 A N 1.030 123.810 122.820 -0.067 0.000 1.855 42 A HA -0.064 4.256 4.320 -0.001 0.000 0.215 42 A C 2.073 179.639 177.584 -0.030 0.000 1.191 42 A CA 1.015 53.035 52.037 -0.028 0.000 0.613 42 A CB -0.839 18.151 19.000 -0.016 0.000 0.829 42 A HN 0.156 nan 8.150 nan 0.000 0.442 43 L N -1.067 120.120 121.223 -0.061 0.000 1.994 43 L HA -0.184 4.156 4.340 -0.001 0.000 0.208 43 L C 2.788 179.642 176.870 -0.028 0.000 1.071 43 L CA 1.837 56.649 54.840 -0.047 0.000 0.745 43 L CB -0.560 41.458 42.059 -0.069 0.000 0.892 43 L HN 0.464 nan 8.230 nan 0.000 0.431 44 R N 0.373 120.851 120.500 -0.035 0.000 2.170 44 R HA -0.212 4.127 4.340 -0.001 0.000 0.242 44 R C 2.096 178.418 176.300 0.036 0.000 1.145 44 R CA 1.446 57.564 56.100 0.030 0.000 0.984 44 R CB -0.133 30.235 30.300 0.112 0.000 0.869 44 R HN 0.403 nan 8.270 nan 0.000 0.455 45 A N 0.519 123.353 122.820 0.024 0.000 1.975 45 A HA 0.017 4.336 4.320 -0.001 0.000 0.215 45 A C 1.957 179.555 177.584 0.023 0.000 1.170 45 A CA 0.504 52.558 52.037 0.028 0.000 0.656 45 A CB -0.037 18.979 19.000 0.027 0.000 0.821 45 A HN 0.222 nan 8.150 nan 0.000 0.449 46 I N 0.050 120.628 120.570 0.015 0.000 2.233 46 I HA -0.151 4.019 4.170 -0.001 0.000 0.243 46 I C 2.421 178.547 176.117 0.015 0.000 1.093 46 I CA 1.021 62.330 61.300 0.014 0.000 1.380 46 I CB -1.391 36.613 38.000 0.007 0.000 1.067 46 I HN 0.263 nan 8.210 nan 0.000 0.413 47 L N 0.350 121.580 121.223 0.013 0.000 2.046 47 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 47 L C 2.340 179.223 176.870 0.023 0.000 1.077 47 L CA 1.257 56.106 54.840 0.015 0.000 0.747 47 L CB -0.498 41.568 42.059 0.010 0.000 0.896 47 L HN 0.200 nan 8.230 nan 0.000 0.432 48 L N -0.584 120.655 121.223 0.027 0.000 2.675 48 L HA -0.051 4.288 4.340 -0.001 0.000 0.238 48 L C 1.469 178.359 176.870 0.033 0.000 1.155 48 L CA 0.766 55.623 54.840 0.029 0.000 0.881 48 L CB -0.213 41.864 42.059 0.031 0.000 1.008 48 L HN 0.463 nan 8.230 nan 0.000 0.443 49 S N -5.627 110.095 115.700 0.036 0.000 2.290 49 S HA 0.029 4.499 4.470 -0.001 0.000 0.266 49 S C 0.986 175.611 174.600 0.042 0.000 0.995 49 S CA -0.127 58.100 58.200 0.045 0.000 1.482 49 S CB 0.102 63.326 63.200 0.040 0.000 1.176 49 S HN 0.061 nan 8.310 nan 0.000 0.599 50 S N 2.155 117.873 115.700 0.030 0.000 2.578 50 S HA 0.495 4.965 4.470 -0.001 0.000 0.231 50 S C 0.030 174.639 174.600 0.015 0.000 0.994 50 S CA -0.399 57.813 58.200 0.020 0.000 0.956 50 S CB 0.041 63.250 63.200 0.014 0.000 0.870 50 S HN 0.367 nan 8.310 nan 0.000 0.494 51 M N 2.580 122.195 119.600 0.024 0.000 2.217 51 M HA 0.343 4.823 4.480 -0.001 0.000 0.354 51 M C -2.114 174.200 176.300 0.023 0.000 1.225 51 M CA -2.837 52.475 55.300 0.021 0.000 1.137 51 M CB -0.459 32.157 32.600 0.026 0.000 1.576 51 M HN -0.109 nan 8.290 nan 0.000 0.461 52 P HA 0.237 nan 4.420 nan 0.000 0.239 52 P C -0.107 177.212 177.300 0.030 0.000 1.302 52 P CA 0.411 63.508 63.100 -0.005 0.000 0.676 52 P CB 0.110 31.803 31.700 -0.012 0.000 1.093 53 G N -2.826 105.994 108.800 0.035 0.000 2.663 53 G HA2 -0.089 3.871 3.960 -0.001 0.000 0.686 53 G HA3 -0.089 3.871 3.960 -0.001 0.000 0.686 53 G C -0.884 174.096 174.900 0.133 0.000 1.246 53 G CA -0.852 44.294 45.100 0.077 0.000 0.795 53 G HN 0.594 nan 8.290 nan 0.000 0.627 54 C N 0.851 120.225 119.300 0.123 0.000 2.366 54 C HA 1.019 5.478 4.460 -0.001 0.000 0.345 54 C C 0.891 175.959 174.990 0.130 0.000 1.209 54 C CA 0.813 59.917 59.018 0.143 0.000 2.050 54 C CB 0.574 28.357 27.740 0.071 0.000 2.359 54 C HN 2.030 nan 8.230 nan 0.000 0.527 55 A N 2.198 125.088 122.820 0.117 0.000 2.574 55 A HA 0.683 5.003 4.320 -0.001 0.000 0.297 55 A C -1.129 176.393 177.584 -0.102 0.000 1.062 55 A CA -0.347 51.644 52.037 -0.078 0.000 0.686 55 A CB 0.645 19.418 19.000 -0.379 0.000 1.285 55 A HN 0.645 nan 8.150 nan 0.000 0.403 56 V N 2.181 122.025 119.914 -0.116 0.000 2.521 56 V HA 0.329 4.448 4.120 -0.001 0.000 0.286 56 V C 1.497 177.510 176.094 -0.134 0.000 1.034 56 V CA 1.146 63.394 62.300 -0.088 0.000 1.045 56 V CB 0.625 32.409 31.823 -0.065 0.000 0.974 56 V HN 1.225 nan 8.190 nan 0.000 0.480 57 T N 1.105 115.607 114.554 -0.087 0.000 2.987 57 T HA 0.325 4.674 4.350 -0.001 0.000 0.248 57 T C 0.363 175.028 174.700 -0.059 0.000 0.997 57 T CA -0.122 61.924 62.100 -0.090 0.000 1.013 57 T CB 0.431 69.281 68.868 -0.029 0.000 1.077 57 T HN 0.614 nan 8.240 nan 0.000 0.483 58 E N 0.085 120.263 120.200 -0.038 0.000 2.393 58 E HA 0.711 5.060 4.350 -0.001 0.000 0.273 58 E C -1.865 174.719 176.600 -0.027 0.000 0.918 58 E CA -1.127 55.256 56.400 -0.029 0.000 0.773 58 E CB 3.178 32.868 29.700 -0.016 0.000 1.275 58 E HN 0.059 nan 8.360 nan 0.000 0.451 59 V N 0.942 120.841 119.914 -0.026 0.000 2.851 59 V HA 0.307 4.427 4.120 -0.001 0.000 0.307 59 V C -1.063 175.017 176.094 -0.023 0.000 1.129 59 V CA -0.763 61.522 62.300 -0.025 0.000 0.932 59 V CB 2.051 33.856 31.823 -0.030 0.000 1.024 59 V HN 0.698 nan 8.190 nan 0.000 0.426 60 E N 3.896 124.083 120.200 -0.020 0.000 2.255 60 E HA 0.548 4.898 4.350 -0.001 0.000 0.245 60 E C -1.262 175.325 176.600 -0.022 0.000 0.909 60 E CA -0.412 55.977 56.400 -0.019 0.000 0.747 60 E CB 1.059 30.751 29.700 -0.013 0.000 1.215 60 E HN 0.653 nan 8.360 nan 0.000 0.424 61 I N 2.909 123.462 120.570 -0.027 0.000 2.365 61 I HA 0.157 4.326 4.170 -0.001 0.000 0.291 61 I C 0.334 176.434 176.117 -0.029 0.000 1.004 61 I CA -0.729 60.553 61.300 -0.030 0.000 1.311 61 I CB 1.036 39.014 38.000 -0.037 0.000 1.401 61 I HN 0.337 nan 8.210 nan 0.000 0.491 62 D N 4.902 125.286 120.400 -0.026 0.000 2.458 62 D HA 0.155 4.795 4.640 -0.001 0.000 0.243 62 D C 1.081 177.365 176.300 -0.028 0.000 1.146 62 D CA 1.372 55.358 54.000 -0.023 0.000 0.877 62 D CB 1.356 42.144 40.800 -0.019 0.000 1.176 62 D HN 0.921 nan 8.370 nan 0.000 0.461 63 G N 1.756 110.540 108.800 -0.028 0.000 2.284 63 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.247 63 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.247 63 G C 0.413 175.282 174.900 -0.052 0.000 1.012 63 G CA 0.138 45.218 45.100 -0.034 0.000 0.618 63 G HN 0.521 nan 8.290 nan 0.000 0.521 64 V N 2.323 122.202 119.914 -0.059 0.000 2.372 64 V HA 0.452 4.572 4.120 -0.001 0.000 0.261 64 V C 1.607 177.646 176.094 -0.092 0.000 1.055 64 V CA 0.211 62.457 62.300 -0.089 0.000 0.930 64 V CB 1.148 32.924 31.823 -0.078 0.000 1.031 64 V HN 0.338 nan 8.190 nan 0.000 0.479 65 L N 5.739 126.876 121.223 -0.142 0.000 2.023 65 L HA 0.101 4.440 4.340 -0.001 0.000 0.205 65 L C 1.161 178.016 176.870 -0.026 0.000 1.073 65 L CA 1.624 56.411 54.840 -0.087 0.000 0.745 65 L CB -0.274 41.734 42.059 -0.084 0.000 0.900 65 L HN 0.899 nan 8.230 nan 0.000 0.435 66 H N -3.932 115.145 119.070 0.013 0.000 2.931 66 H HA 0.333 4.888 4.556 -0.001 0.000 0.331 66 H C 0.257 175.553 175.328 -0.053 0.000 1.273 66 H CA -0.569 55.481 56.048 0.005 0.000 1.171 66 H CB 0.479 30.284 29.762 0.071 0.000 1.898 66 H HN -0.015 nan 8.280 nan 0.000 0.562 67 E N -0.009 120.211 120.200 0.033 0.000 2.077 67 E HA -0.149 4.201 4.350 -0.001 0.000 0.193 67 E C 0.295 176.746 176.600 -0.248 0.000 0.989 67 E CA 1.487 57.746 56.400 -0.236 0.000 0.800 67 E CB -0.137 29.273 29.700 -0.484 0.000 0.746 67 E HN 0.471 nan 8.360 nan 0.000 0.452 68 Y N 1.054 121.539 120.300 0.308 0.000 2.547 68 Y HA 0.149 4.698 4.550 -0.000 0.000 0.325 68 Y C 1.029 177.010 175.900 0.136 0.000 1.165 68 Y CA -0.445 57.788 58.100 0.221 0.000 1.300 68 Y CB -0.099 38.481 38.460 0.201 0.000 1.126 68 Y HN -0.144 nan 8.280 nan 0.000 0.513 69 S N -0.113 115.575 115.700 -0.019 0.000 2.393 69 S HA 0.503 4.973 4.470 -0.001 0.000 0.255 69 S C 0.479 175.043 174.600 -0.060 0.000 1.210 69 S CA -0.250 57.837 58.200 -0.187 0.000 1.013 69 S CB 0.424 63.400 63.200 -0.374 0.000 1.055 69 S HN 0.336 nan 8.310 nan 0.000 0.483 70 T N 0.524 115.033 114.554 -0.075 0.000 2.923 70 T HA 0.567 4.916 4.350 -0.001 0.000 0.311 70 T C -1.328 173.349 174.700 -0.038 0.000 1.183 70 T CA -0.907 61.172 62.100 -0.036 0.000 1.020 70 T CB 1.482 70.339 68.868 -0.017 0.000 1.165 70 T HN 0.232 nan 8.240 nan 0.000 0.482 71 K N 1.906 122.291 120.400 -0.024 0.000 2.701 71 K HA 0.225 4.544 4.320 -0.001 0.000 0.212 71 K C 0.723 177.317 176.600 -0.011 0.000 1.035 71 K CA -0.282 55.992 56.287 -0.021 0.000 1.048 71 K CB 1.364 33.850 32.500 -0.023 0.000 1.234 71 K HN 0.779 nan 8.250 nan 0.000 0.540 72 E N 0.486 120.680 120.200 -0.009 0.000 2.095 72 E HA -0.220 4.129 4.350 -0.001 0.000 0.212 72 E C 1.375 177.975 176.600 -0.001 0.000 1.044 72 E CA 1.923 58.320 56.400 -0.004 0.000 0.857 72 E CB 0.087 29.784 29.700 -0.005 0.000 0.764 72 E HN 0.630 nan 8.360 nan 0.000 0.462 73 G N 0.727 109.526 108.800 -0.002 0.000 3.279 73 G HA2 0.167 4.126 3.960 -0.001 0.000 0.230 73 G HA3 0.167 4.126 3.960 -0.001 0.000 0.230 73 G C -0.106 174.798 174.900 0.007 0.000 1.230 73 G CA -0.122 44.979 45.100 0.002 0.000 0.891 73 G HN -0.032 nan 8.290 nan 0.000 0.518 74 V N 0.176 120.094 119.914 0.008 0.000 2.487 74 V HA 0.185 4.304 4.120 -0.001 0.000 0.298 74 V C 1.116 177.224 176.094 0.024 0.000 1.028 74 V CA -0.697 61.613 62.300 0.017 0.000 0.860 74 V CB 1.728 33.553 31.823 0.003 0.000 0.991 74 V HN 0.411 nan 8.190 nan 0.000 0.427 75 Q N 3.393 123.220 119.800 0.046 0.000 1.985 75 Q HA -0.161 4.179 4.340 -0.001 0.000 0.207 75 Q C 0.855 176.874 176.000 0.031 0.000 0.996 75 Q CA 1.839 57.664 55.803 0.038 0.000 0.851 75 Q CB 0.159 28.930 28.738 0.056 0.000 0.921 75 Q HN 0.849 nan 8.270 nan 0.000 0.418 76 E N 2.092 122.319 120.200 0.044 0.000 2.313 76 E HA 0.110 4.460 4.350 -0.001 0.000 0.272 76 E C -0.756 175.851 176.600 0.012 0.000 1.038 76 E CA -0.265 56.152 56.400 0.029 0.000 0.863 76 E CB 0.769 30.491 29.700 0.035 0.000 1.060 76 E HN 0.327 nan 8.360 nan 0.000 0.402 77 D N 1.216 121.621 120.400 0.008 0.000 2.357 77 D HA 0.011 4.650 4.640 -0.001 0.000 0.242 77 D C 1.266 177.556 176.300 -0.017 0.000 1.153 77 D CA -0.677 53.323 54.000 -0.000 0.000 0.918 77 D CB 0.672 41.479 40.800 0.011 0.000 1.181 77 D HN 0.232 nan 8.370 nan 0.000 0.435 78 I N 0.254 120.805 120.570 -0.033 0.000 2.236 78 I HA -0.271 3.899 4.170 -0.001 0.000 0.249 78 I C 2.098 178.177 176.117 -0.062 0.000 1.102 78 I CA 1.171 62.439 61.300 -0.053 0.000 1.365 78 I CB -1.048 36.907 38.000 -0.075 0.000 1.051 78 I HN 0.591 nan 8.210 nan 0.000 0.420 79 L N 0.221 121.403 121.223 -0.068 0.000 2.017 79 L HA -0.212 4.127 4.340 -0.001 0.000 0.208 79 L C 2.529 179.379 176.870 -0.033 0.000 1.073 79 L CA 1.441 56.240 54.840 -0.069 0.000 0.745 79 L CB -0.563 41.459 42.059 -0.061 0.000 0.894 79 L HN 0.274 nan 8.230 nan 0.000 0.432 80 E N 0.139 120.329 120.200 -0.016 0.000 2.160 80 E HA -0.223 4.126 4.350 -0.001 0.000 0.195 80 E C 2.220 178.815 176.600 -0.009 0.000 0.991 80 E CA 1.159 57.557 56.400 -0.003 0.000 0.810 80 E CB -0.078 29.626 29.700 0.007 0.000 0.742 80 E HN 0.531 nan 8.360 nan 0.000 0.466 81 I N 0.790 121.348 120.570 -0.020 0.000 2.252 81 I HA -0.249 3.921 4.170 -0.001 0.000 0.245 81 I C 2.272 178.377 176.117 -0.020 0.000 1.102 81 I CA 0.881 62.166 61.300 -0.026 0.000 1.385 81 I CB -0.193 37.787 38.000 -0.034 0.000 1.064 81 I HN 0.110 nan 8.210 nan 0.000 0.414 82 L N 0.103 121.309 121.223 -0.028 0.000 2.093 82 L HA -0.200 4.140 4.340 -0.001 0.000 0.208 82 L C 2.558 179.421 176.870 -0.011 0.000 1.085 82 L CA 0.873 55.696 54.840 -0.029 0.000 0.755 82 L CB -0.477 41.553 42.059 -0.048 0.000 0.904 82 L HN 0.294 nan 8.230 nan 0.000 0.435 83 L N -0.090 121.132 121.223 -0.002 0.000 2.141 83 L HA -0.124 4.216 4.340 -0.001 0.000 0.209 83 L C 2.100 178.995 176.870 0.042 0.000 1.094 83 L CA 1.642 56.493 54.840 0.018 0.000 0.763 83 L CB -0.581 41.490 42.059 0.020 0.000 0.908 83 L HN 0.188 nan 8.230 nan 0.000 0.437 84 N N -0.410 118.314 118.700 0.040 0.000 2.216 84 N HA -0.073 4.666 4.740 -0.001 0.000 0.183 84 N C 1.829 177.436 175.510 0.162 0.000 1.017 84 N CA 1.462 54.560 53.050 0.080 0.000 0.861 84 N CB -0.312 38.170 38.487 -0.009 0.000 0.986 84 N HN 0.357 nan 8.380 nan 0.000 0.428 85 L N 1.002 122.270 121.223 0.076 0.000 2.201 85 L HA -0.086 4.253 4.340 -0.001 0.000 0.212 85 L C 1.972 178.854 176.870 0.020 0.000 1.105 85 L CA 0.982 55.856 54.840 0.057 0.000 0.775 85 L CB -0.171 41.892 42.059 0.007 0.000 0.913 85 L HN 0.121 nan 8.230 nan 0.000 0.440 86 K N -0.080 120.326 120.400 0.010 0.000 2.097 86 K HA -0.100 4.220 4.320 -0.001 0.000 0.206 86 K C 1.776 178.356 176.600 -0.034 0.000 1.049 86 K CA 1.266 57.541 56.287 -0.020 0.000 0.933 86 K CB -0.416 32.087 32.500 0.005 0.000 0.717 86 K HN 0.370 nan 8.250 nan 0.000 0.442 87 G N 1.054 109.842 108.800 -0.021 0.000 3.210 87 G HA2 0.010 3.970 3.960 -0.001 0.000 0.220 87 G HA3 0.010 3.970 3.960 -0.001 0.000 0.220 87 G C 0.150 174.813 174.900 -0.396 0.000 1.200 87 G CA -0.339 44.680 45.100 -0.135 0.000 0.834 87 G HN 0.091 nan 8.290 nan 0.000 0.524 88 L N 2.089 123.174 121.223 -0.231 0.000 2.342 88 L HA 0.487 4.827 4.340 -0.001 0.000 0.285 88 L C 0.251 177.023 176.870 -0.163 0.000 1.095 88 L CA -0.370 54.331 54.840 -0.231 0.000 0.843 88 L CB 0.690 42.715 42.059 -0.057 0.000 1.201 88 L HN 0.128 nan 8.230 nan 0.000 0.445 89 A N 5.931 128.640 122.820 -0.185 0.000 2.310 89 A HA 0.558 4.878 4.320 -0.001 0.000 0.300 89 A C -0.523 177.029 177.584 -0.054 0.000 1.269 89 A CA -0.357 51.622 52.037 -0.097 0.000 0.909 89 A CB 0.585 19.530 19.000 -0.092 0.000 1.144 89 A HN 0.482 nan 8.150 nan 0.000 0.540 90 V N 3.522 123.419 119.914 -0.028 0.000 2.656 90 V HA 0.523 4.643 4.120 -0.001 0.000 0.307 90 V C 0.122 176.219 176.094 0.005 0.000 1.051 90 V CA -0.748 61.547 62.300 -0.008 0.000 0.893 90 V CB 1.949 33.770 31.823 -0.004 0.000 0.999 90 V HN 0.918 nan 8.190 nan 0.000 0.426 91 R N 3.348 123.853 120.500 0.008 0.000 2.288 91 R HA 0.706 5.045 4.340 -0.001 0.000 0.326 91 R C -1.639 174.670 176.300 0.014 0.000 0.959 91 R CA -0.257 55.850 56.100 0.012 0.000 0.834 91 R CB 1.574 31.880 30.300 0.010 0.000 1.157 91 R HN 0.569 nan 8.270 nan 0.000 0.470 92 V N 4.419 124.342 119.914 0.016 0.000 2.547 92 V HA 0.108 4.228 4.120 -0.001 0.000 0.299 92 V C 1.532 177.634 176.094 0.012 0.000 1.040 92 V CA -0.576 61.733 62.300 0.015 0.000 0.913 92 V CB 1.667 33.500 31.823 0.018 0.000 0.992 92 V HN 0.865 nan 8.190 nan 0.000 0.449 93 Q N 2.994 122.800 119.800 0.011 0.000 1.906 93 Q HA -0.227 4.112 4.340 -0.001 0.000 0.221 93 Q C 1.453 177.456 176.000 0.005 0.000 1.021 93 Q CA 2.979 58.786 55.803 0.008 0.000 0.880 93 Q CB -0.248 28.494 28.738 0.007 0.000 0.966 93 Q HN 1.024 nan 8.270 nan 0.000 0.418 94 G N -1.266 107.537 108.800 0.005 0.000 3.102 94 G HA2 0.151 4.110 3.960 -0.001 0.000 0.204 94 G HA3 0.151 4.110 3.960 -0.001 0.000 0.204 94 G C -0.522 174.378 174.900 0.001 0.000 1.155 94 G CA -0.382 44.719 45.100 0.002 0.000 0.931 94 G HN 0.145 nan 8.290 nan 0.000 0.691 95 K N 1.340 121.743 120.400 0.004 0.000 2.319 95 K HA 0.358 4.678 4.320 -0.001 0.000 0.265 95 K C -0.142 176.462 176.600 0.006 0.000 1.000 95 K CA 0.072 56.361 56.287 0.004 0.000 0.943 95 K CB 1.014 33.518 32.500 0.007 0.000 0.950 95 K HN -0.141 nan 8.250 nan 0.000 0.485 96 D N 1.296 121.698 120.400 0.003 0.000 2.368 96 D HA 0.021 4.661 4.640 -0.001 0.000 0.218 96 D C -0.625 175.685 176.300 0.016 0.000 1.112 96 D CA 0.430 54.432 54.000 0.003 0.000 0.834 96 D CB 0.253 41.047 40.800 -0.011 0.000 0.953 96 D HN 0.535 nan 8.370 nan 0.000 0.505 97 E N 0.431 120.641 120.200 0.018 0.000 2.597 97 E HA 0.267 4.617 4.350 -0.001 0.000 0.310 97 E C -2.184 174.426 176.600 0.017 0.000 0.970 97 E CA -0.398 56.016 56.400 0.023 0.000 0.819 97 E CB 1.884 31.595 29.700 0.019 0.000 1.267 97 E HN -0.157 nan 8.360 nan 0.000 0.411 98 V N 5.802 125.727 119.914 0.018 0.000 2.808 98 V HA 0.496 4.616 4.120 -0.001 0.000 0.308 98 V C -1.214 174.885 176.094 0.009 0.000 1.099 98 V CA -0.744 61.564 62.300 0.012 0.000 0.920 98 V CB 1.800 33.631 31.823 0.013 0.000 1.014 98 V HN 0.619 nan 8.190 nan 0.000 0.425 99 I N 6.974 127.547 120.570 0.005 0.000 2.315 99 I HA 0.410 4.580 4.170 -0.001 0.000 0.291 99 I C -0.162 175.953 176.117 -0.004 0.000 1.006 99 I CA -0.224 61.076 61.300 -0.000 0.000 1.265 99 I CB 1.313 39.312 38.000 -0.001 0.000 1.387 99 I HN 0.423 nan 8.210 nan 0.000 0.475 100 L N 6.181 127.399 121.223 -0.008 0.000 2.307 100 L HA 0.465 4.805 4.340 -0.001 0.000 0.284 100 L C 0.351 177.207 176.870 -0.023 0.000 1.023 100 L CA -0.583 54.248 54.840 -0.016 0.000 0.810 100 L CB 1.883 43.934 42.059 -0.015 0.000 1.231 100 L HN 0.612 nan 8.230 nan 0.000 0.423 101 T N 1.316 115.851 114.554 -0.032 0.000 2.794 101 T HA 0.565 4.914 4.350 -0.001 0.000 0.280 101 T C -0.465 174.204 174.700 -0.052 0.000 0.987 101 T CA -0.681 61.397 62.100 -0.037 0.000 0.993 101 T CB 2.055 70.903 68.868 -0.034 0.000 0.939 101 T HN 0.431 nan 8.240 nan 0.000 0.449 102 L N 3.610 124.806 121.223 -0.045 0.000 2.388 102 L HA 0.454 4.794 4.340 -0.001 0.000 0.267 102 L C -1.188 175.655 176.870 -0.045 0.000 0.995 102 L CA -0.695 54.115 54.840 -0.051 0.000 0.864 102 L CB 1.020 43.053 42.059 -0.044 0.000 1.216 102 L HN 0.728 nan 8.230 nan 0.000 0.430 103 N N 5.001 123.672 118.700 -0.049 0.000 2.408 103 N HA 0.464 5.204 4.740 -0.001 0.000 0.280 103 N C -0.978 174.510 175.510 -0.037 0.000 1.002 103 N CA -0.480 52.548 53.050 -0.038 0.000 0.907 103 N CB 2.329 40.796 38.487 -0.033 0.000 1.161 103 N HN 0.385 nan 8.380 nan 0.000 0.488 104 K N 1.127 121.509 120.400 -0.030 0.000 2.589 104 K HA 0.252 4.572 4.320 -0.001 0.000 0.253 104 K C -1.380 175.208 176.600 -0.019 0.000 0.974 104 K CA -0.397 55.874 56.287 -0.027 0.000 0.835 104 K CB 1.468 33.947 32.500 -0.035 0.000 1.272 104 K HN 0.707 nan 8.250 nan 0.000 0.444 105 S N 0.949 116.641 115.700 -0.013 0.000 2.502 105 S HA 0.955 5.425 4.470 -0.001 0.000 0.304 105 S C 0.091 174.689 174.600 -0.004 0.000 1.097 105 S CA -0.368 57.827 58.200 -0.008 0.000 1.045 105 S CB 2.113 65.309 63.200 -0.006 0.000 1.019 105 S HN 0.917 nan 8.310 nan 0.000 0.481 106 G N 0.963 109.762 108.800 -0.000 0.000 2.356 106 G HA2 0.365 4.325 3.960 -0.001 0.000 0.288 106 G HA3 0.365 4.325 3.960 -0.001 0.000 0.288 106 G C -2.209 172.697 174.900 0.010 0.000 1.302 106 G CA -0.860 44.243 45.100 0.004 0.000 0.887 106 G HN 0.783 nan 8.290 nan 0.000 0.521 107 I N 1.374 121.953 120.570 0.014 0.000 2.389 107 I HA 0.800 4.970 4.170 -0.001 0.000 0.288 107 I C 0.802 176.940 176.117 0.035 0.000 0.999 107 I CA 0.688 62.001 61.300 0.022 0.000 1.129 107 I CB 1.095 39.103 38.000 0.014 0.000 1.288 107 I HN 1.897 nan 8.210 nan 0.000 0.444 108 G N 6.511 115.349 108.800 0.064 0.000 2.334 108 G HA2 0.103 4.062 3.960 -0.001 0.000 0.315 108 G HA3 0.103 4.062 3.960 -0.001 0.000 0.315 108 G C -3.332 171.658 174.900 0.150 0.000 1.284 108 G CA -1.056 44.109 45.100 0.110 0.000 0.985 108 G HN 0.438 nan 8.290 nan 0.000 0.504 109 P HA 0.435 nan 4.420 nan 0.000 0.276 109 P C -0.179 177.030 177.300 -0.152 0.000 1.235 109 P CA -0.067 62.943 63.100 -0.150 0.000 0.772 109 P CB 1.558 33.175 31.700 -0.139 0.000 0.871 110 V N 4.427 124.211 119.914 -0.216 0.000 2.320 110 V HA 0.191 4.310 4.120 -0.001 0.000 0.265 110 V C 1.282 177.276 176.094 -0.166 0.000 1.048 110 V CA -0.062 62.155 62.300 -0.139 0.000 0.865 110 V CB 0.250 32.005 31.823 -0.114 0.000 1.043 110 V HN 0.716 nan 8.190 nan 0.000 0.474 111 T N 2.059 116.542 114.554 -0.119 0.000 2.897 111 T HA 0.604 4.954 4.350 -0.001 0.000 0.278 111 T C 1.373 176.045 174.700 -0.046 0.000 0.981 111 T CA -0.007 62.031 62.100 -0.104 0.000 0.973 111 T CB 1.822 70.648 68.868 -0.069 0.000 1.092 111 T HN 0.547 nan 8.240 nan 0.000 0.543 112 A N 0.081 122.905 122.820 0.007 0.000 2.125 112 A HA 0.278 4.598 4.320 -0.001 0.000 0.219 112 A C 2.441 180.034 177.584 0.016 0.000 1.156 112 A CA 1.399 53.463 52.037 0.045 0.000 0.671 112 A CB -1.420 17.648 19.000 0.115 0.000 0.794 112 A HN 1.194 nan 8.150 nan 0.000 0.459 113 A N -0.123 122.703 122.820 0.010 0.000 2.066 113 A HA -0.073 4.247 4.320 -0.001 0.000 0.218 113 A C 1.413 178.992 177.584 -0.009 0.000 1.157 113 A CA 1.387 53.430 52.037 0.011 0.000 0.670 113 A CB -0.264 18.747 19.000 0.017 0.000 0.804 113 A HN 0.449 nan 8.150 nan 0.000 0.453 114 D N -0.103 120.280 120.400 -0.028 0.000 2.355 114 D HA 0.095 4.735 4.640 -0.001 0.000 0.218 114 D C 0.554 176.804 176.300 -0.084 0.000 1.004 114 D CA 0.176 54.146 54.000 -0.049 0.000 0.880 114 D CB -0.045 40.727 40.800 -0.047 0.000 0.911 114 D HN 0.441 nan 8.370 nan 0.000 0.528 115 I N 2.182 122.707 120.570 -0.075 0.000 2.648 115 I HA -0.059 4.111 4.170 -0.001 0.000 0.284 115 I C 0.937 176.945 176.117 -0.182 0.000 1.153 115 I CA -0.096 61.149 61.300 -0.092 0.000 1.426 115 I CB 0.585 38.556 38.000 -0.049 0.000 1.381 115 I HN -0.090 nan 8.210 nan 0.000 0.571 116 T N 2.925 117.352 114.554 -0.212 0.000 2.792 116 T HA 0.004 4.353 4.350 -0.001 0.000 0.286 116 T C 0.186 174.717 174.700 -0.282 0.000 0.970 116 T CA -0.684 61.197 62.100 -0.364 0.000 1.187 116 T CB -0.563 68.187 68.868 -0.197 0.000 0.915 116 T HN 0.522 nan 8.240 nan 0.000 0.529 117 H N 1.262 120.333 119.070 0.002 0.000 3.286 117 H HA 0.318 4.874 4.556 -0.000 0.000 0.245 117 H C 0.064 175.393 175.328 0.003 0.000 0.932 117 H CA -0.516 55.534 56.048 0.003 0.000 1.407 117 H CB -0.288 29.476 29.762 0.003 0.000 1.540 117 H HN 0.576 nan 8.280 nan 0.000 0.516 118 D N 2.437 122.896 120.400 0.098 0.000 2.198 118 D HA 0.183 4.822 4.640 -0.001 0.000 0.245 118 D C 1.336 177.673 176.300 0.062 0.000 1.079 118 D CA -0.168 53.872 54.000 0.067 0.000 0.854 118 D CB 1.366 42.186 40.800 0.034 0.000 1.148 118 D HN 0.650 nan 8.370 nan 0.000 0.456 119 G N 3.025 111.854 108.800 0.049 0.000 2.421 119 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.216 119 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.216 119 G C 0.851 175.767 174.900 0.025 0.000 1.171 119 G CA 1.046 46.166 45.100 0.033 0.000 0.775 119 G HN 0.687 nan 8.290 nan 0.000 0.543 120 D N -0.659 119.754 120.400 0.022 0.000 2.323 120 D HA 0.228 4.868 4.640 -0.001 0.000 0.239 120 D C 0.208 176.519 176.300 0.018 0.000 1.129 120 D CA -0.215 53.795 54.000 0.017 0.000 0.865 120 D CB 0.410 41.219 40.800 0.014 0.000 0.913 120 D HN 0.139 nan 8.370 nan 0.000 0.517 121 V N 0.112 120.039 119.914 0.022 0.000 2.735 121 V HA 0.350 4.470 4.120 -0.001 0.000 0.310 121 V C -0.650 175.457 176.094 0.022 0.000 1.061 121 V CA -1.031 61.281 62.300 0.020 0.000 0.913 121 V CB 2.105 33.940 31.823 0.019 0.000 1.005 121 V HN 0.171 nan 8.190 nan 0.000 0.428 122 E N 4.145 124.355 120.200 0.017 0.000 2.191 122 E HA 0.516 4.866 4.350 -0.001 0.000 0.263 122 E C -1.394 175.214 176.600 0.013 0.000 0.881 122 E CA -0.591 55.819 56.400 0.017 0.000 0.757 122 E CB 1.575 31.283 29.700 0.014 0.000 1.147 122 E HN 0.635 nan 8.360 nan 0.000 0.414 123 I N 5.912 126.491 120.570 0.016 0.000 2.291 123 I HA 0.072 4.242 4.170 -0.001 0.000 0.290 123 I C 1.264 177.388 176.117 0.012 0.000 1.050 123 I CA -0.374 60.933 61.300 0.012 0.000 1.245 123 I CB 1.402 39.413 38.000 0.019 0.000 1.405 123 I HN 0.556 nan 8.210 nan 0.000 0.478 124 V N 5.373 125.288 119.914 0.001 0.000 2.255 124 V HA -0.210 3.910 4.120 -0.001 0.000 0.247 124 V C 1.318 177.417 176.094 0.009 0.000 1.051 124 V CA 1.698 63.999 62.300 0.002 0.000 1.018 124 V CB -0.344 31.474 31.823 -0.009 0.000 0.641 124 V HN 0.633 nan 8.190 nan 0.000 0.445 125 K N 0.681 121.087 120.400 0.009 0.000 2.540 125 K HA 0.243 4.563 4.320 -0.001 0.000 0.218 125 K C -1.936 174.703 176.600 0.066 0.000 1.017 125 K CA -1.741 54.567 56.287 0.035 0.000 1.029 125 K CB 1.738 34.260 32.500 0.037 0.000 1.348 125 K HN 0.133 nan 8.250 nan 0.000 0.508 126 P HA -0.216 nan 4.420 nan 0.000 0.219 126 P C 0.672 178.003 177.300 0.053 0.000 1.146 126 P CA 1.059 64.189 63.100 0.050 0.000 0.808 126 P CB 0.272 31.994 31.700 0.037 0.000 0.779 127 Q N -0.533 119.300 119.800 0.056 0.000 2.373 127 Q HA -0.081 4.259 4.340 -0.001 0.000 0.206 127 Q C 0.524 176.554 176.000 0.050 0.000 0.942 127 Q CA 0.196 56.024 55.803 0.041 0.000 0.953 127 Q CB -1.130 27.629 28.738 0.036 0.000 1.022 127 Q HN 0.455 nan 8.270 nan 0.000 0.502 128 H N 1.231 120.293 119.070 -0.014 0.000 2.944 128 H HA 0.211 4.767 4.556 -0.001 0.000 0.278 128 H C -0.812 174.491 175.328 -0.042 0.000 1.083 128 H CA -0.392 55.644 56.048 -0.020 0.000 1.479 128 H CB 0.793 30.545 29.762 -0.016 0.000 1.486 128 H HN -0.069 nan 8.280 nan 0.000 0.493 129 V N 8.460 128.094 119.914 -0.466 0.000 2.479 129 V HA -0.056 4.064 4.120 -0.001 0.000 0.281 129 V C 1.424 177.181 176.094 -0.562 0.000 1.031 129 V CA 0.415 62.452 62.300 -0.439 0.000 1.038 129 V CB 0.562 32.189 31.823 -0.327 0.000 0.981 129 V HN 0.790 nan 8.190 nan 0.000 0.478 130 I N 2.668 123.018 120.570 -0.366 0.000 3.339 130 I HA 0.158 4.327 4.170 -0.001 0.000 0.285 130 I C 0.857 176.853 176.117 -0.201 0.000 1.201 130 I CA 0.781 61.940 61.300 -0.235 0.000 1.434 130 I CB 0.563 38.495 38.000 -0.115 0.000 1.152 130 I HN 0.582 nan 8.210 nan 0.000 0.443 131 C N -1.104 118.033 119.300 -0.273 0.000 3.340 131 C HA 0.508 4.968 4.460 -0.001 0.000 0.333 131 C C -1.198 173.530 174.990 -0.436 0.000 1.464 131 C CA -0.521 58.354 59.018 -0.238 0.000 1.337 131 C CB 1.800 29.463 27.740 -0.128 0.000 1.740 131 C HN 0.343 nan 8.230 nan 0.000 0.450 132 H N 0.821 119.868 119.070 -0.039 0.000 3.275 132 H HA 0.416 4.972 4.556 -0.000 0.000 0.326 132 H C -1.109 174.204 175.328 -0.025 0.000 1.096 132 H CA -0.301 55.728 56.048 -0.031 0.000 1.579 132 H CB 0.766 30.510 29.762 -0.030 0.000 1.834 132 H HN 0.370 nan 8.280 nan 0.000 0.510 133 L N 3.052 124.323 121.223 0.081 0.000 2.313 133 L HA 0.148 4.487 4.340 -0.001 0.000 0.282 133 L C 1.528 178.425 176.870 0.045 0.000 1.092 133 L CA -0.155 54.710 54.840 0.042 0.000 0.831 133 L CB 1.148 43.217 42.059 0.016 0.000 1.159 133 L HN 0.791 nan 8.230 nan 0.000 0.442 134 T N -1.007 113.565 114.554 0.030 0.000 2.668 134 T HA -0.087 4.263 4.350 -0.001 0.000 0.258 134 T C 0.575 175.281 174.700 0.010 0.000 1.051 134 T CA 0.424 62.534 62.100 0.017 0.000 1.155 134 T CB -0.171 68.702 68.868 0.009 0.000 0.864 134 T HN 0.690 nan 8.240 nan 0.000 0.413 135 D N 1.997 122.401 120.400 0.007 0.000 2.283 135 D HA 0.032 4.672 4.640 -0.001 0.000 0.248 135 D C 0.942 177.245 176.300 0.005 0.000 1.072 135 D CA -0.475 53.527 54.000 0.004 0.000 0.929 135 D CB 1.255 42.056 40.800 0.002 0.000 1.182 135 D HN 0.466 nan 8.370 nan 0.000 0.433 136 E N 1.428 121.630 120.200 0.003 0.000 2.463 136 E HA -0.176 4.173 4.350 -0.001 0.000 0.201 136 E C 0.145 176.746 176.600 0.002 0.000 1.045 136 E CA 0.577 56.979 56.400 0.003 0.000 0.872 136 E CB -0.393 29.309 29.700 0.003 0.000 0.797 136 E HN 0.422 nan 8.360 nan 0.000 0.538 137 N N 0.583 119.284 118.700 0.001 0.000 2.204 137 N HA 0.197 4.937 4.740 -0.001 0.000 0.219 137 N C -0.274 175.235 175.510 -0.001 0.000 1.151 137 N CA 0.242 53.291 53.050 -0.000 0.000 0.867 137 N CB 1.073 39.560 38.487 -0.001 0.000 1.043 137 N HN 0.160 nan 8.380 nan 0.000 0.516 138 A N 1.027 123.847 122.820 -0.000 0.000 2.316 138 A HA 0.666 4.985 4.320 -0.001 0.000 0.284 138 A C 0.317 177.899 177.584 -0.004 0.000 1.115 138 A CA -0.230 51.806 52.037 -0.002 0.000 0.812 138 A CB 0.586 19.587 19.000 0.002 0.000 1.064 138 A HN 0.168 nan 8.150 nan 0.000 0.489 139 S N 0.439 116.135 115.700 -0.008 0.000 2.552 139 S HA 0.685 5.155 4.470 -0.001 0.000 0.272 139 S C -0.889 173.701 174.600 -0.016 0.000 1.150 139 S CA -0.666 57.527 58.200 -0.012 0.000 0.849 139 S CB 0.479 63.672 63.200 -0.011 0.000 1.113 139 S HN 1.185 nan 8.310 nan 0.000 0.458 140 I N -0.133 120.425 120.570 -0.021 0.000 2.608 140 I HA 0.847 5.017 4.170 -0.001 0.000 0.295 140 I C -0.454 175.647 176.117 -0.026 0.000 1.049 140 I CA -0.847 60.438 61.300 -0.025 0.000 1.063 140 I CB 2.143 40.125 38.000 -0.031 0.000 1.248 140 I HN 0.646 nan 8.210 nan 0.000 0.424 141 S N 7.221 122.906 115.700 -0.025 0.000 2.789 141 S HA 0.743 5.213 4.470 -0.001 0.000 0.286 141 S C -0.731 173.853 174.600 -0.025 0.000 1.153 141 S CA -0.681 57.504 58.200 -0.025 0.000 1.084 141 S CB 0.684 63.872 63.200 -0.020 0.000 1.036 141 S HN 0.731 nan 8.310 nan 0.000 0.484 142 M N 2.681 122.265 119.600 -0.027 0.000 2.550 142 M HA 0.758 5.238 4.480 -0.001 0.000 0.292 142 M C -1.463 174.823 176.300 -0.024 0.000 1.221 142 M CA -0.947 54.338 55.300 -0.026 0.000 0.873 142 M CB 1.996 34.579 32.600 -0.028 0.000 1.727 142 M HN 0.277 nan 8.290 nan 0.000 0.459 143 R N 2.316 122.803 120.500 -0.021 0.000 2.275 143 R HA 0.617 4.957 4.340 -0.001 0.000 0.326 143 R C -1.223 175.067 176.300 -0.017 0.000 0.973 143 R CA -0.191 55.898 56.100 -0.018 0.000 0.854 143 R CB 0.560 30.852 30.300 -0.013 0.000 1.156 143 R HN 0.705 nan 8.270 nan 0.000 0.487 144 I N 2.383 122.943 120.570 -0.017 0.000 2.337 144 I HA 0.183 4.353 4.170 -0.001 0.000 0.291 144 I C 0.422 176.532 176.117 -0.012 0.000 1.046 144 I CA -0.416 60.874 61.300 -0.016 0.000 1.324 144 I CB 0.903 38.893 38.000 -0.016 0.000 1.409 144 I HN 0.364 nan 8.210 nan 0.000 0.494 145 K N 6.481 126.875 120.400 -0.011 0.000 2.276 145 K HA 0.467 4.787 4.320 -0.001 0.000 0.285 145 K C -1.129 175.470 176.600 -0.002 0.000 1.062 145 K CA -0.420 55.865 56.287 -0.003 0.000 0.918 145 K CB 0.964 33.464 32.500 -0.001 0.000 1.055 145 K HN 0.434 nan 8.250 nan 0.000 0.477 146 V N 5.236 125.156 119.914 0.010 0.000 2.384 146 V HA 0.276 4.396 4.120 -0.001 0.000 0.287 146 V C -0.438 175.687 176.094 0.053 0.000 1.020 146 V CA -0.763 61.550 62.300 0.021 0.000 0.850 146 V CB 1.335 33.167 31.823 0.015 0.000 0.987 146 V HN 0.838 nan 8.190 nan 0.000 0.436 147 Q N 2.409 122.272 119.800 0.105 0.000 2.399 147 Q HA 0.639 4.979 4.340 -0.001 0.000 0.276 147 Q C -0.670 175.464 176.000 0.224 0.000 1.098 147 Q CA -1.108 54.786 55.803 0.153 0.000 0.827 147 Q CB 2.885 31.729 28.738 0.177 0.000 1.386 147 Q HN 0.619 nan 8.270 nan 0.000 0.443 148 R N -0.000 120.555 120.500 0.092 0.000 2.254 148 R HA 0.617 4.957 4.340 -0.001 0.000 0.318 148 R C -0.551 175.611 176.300 -0.229 0.000 1.031 148 R CA 0.285 56.389 56.100 0.006 0.000 0.905 148 R CB 0.582 30.869 30.300 -0.022 0.000 1.050 148 R HN 0.737 nan 8.270 nan 0.000 0.456 149 G N 2.290 110.775 108.800 -0.526 0.000 2.731 149 G HA2 0.480 4.440 3.960 -0.001 0.000 0.309 149 G HA3 0.480 4.440 3.960 -0.001 0.000 0.309 149 G C -1.440 173.061 174.900 -0.665 0.000 1.273 149 G CA -0.715 43.721 45.100 -1.107 0.000 0.798 149 G HN 0.478 nan 8.290 nan 0.000 0.509 150 R N -0.963 119.196 120.500 -0.569 0.000 2.651 150 R HA 0.550 4.889 4.340 -0.001 0.000 0.278 150 R C 0.432 176.772 176.300 0.067 0.000 1.010 150 R CA 0.446 56.470 56.100 -0.126 0.000 0.896 150 R CB 1.944 32.191 30.300 -0.088 0.000 1.211 150 R HN 1.783 nan 8.270 nan 0.000 0.456 151 G N 2.071 110.971 108.800 0.167 0.000 2.527 151 G HA2 -0.352 3.608 3.960 -0.001 0.000 0.262 151 G HA3 -0.352 3.608 3.960 -0.001 0.000 0.262 151 G C -1.215 173.895 174.900 0.349 0.000 1.153 151 G CA 0.586 45.817 45.100 0.219 0.000 0.954 151 G HN 0.624 nan 8.290 nan 0.000 0.552 152 Y N 0.587 120.984 120.300 0.161 0.000 2.489 152 Y HA 0.489 5.039 4.550 -0.001 0.000 0.339 152 Y C 0.158 176.114 175.900 0.093 0.000 1.135 152 Y CA -0.201 57.960 58.100 0.102 0.000 1.321 152 Y CB 1.025 39.513 38.460 0.047 0.000 1.098 152 Y HN 1.210 nan 8.280 nan 0.000 0.590 153 V N 5.023 124.874 119.914 -0.106 0.000 2.339 153 V HA 0.636 4.755 4.120 -0.001 0.000 0.261 153 V C -2.456 173.406 176.094 -0.387 0.000 1.058 153 V CA -1.708 60.509 62.300 -0.138 0.000 0.897 153 V CB 0.149 32.021 31.823 0.082 0.000 1.052 153 V HN 0.507 nan 8.190 nan 0.000 0.480 154 P HA 0.258 nan 4.420 nan 0.000 0.275 154 P C 0.934 178.125 177.300 -0.182 0.000 1.266 154 P CA 0.168 63.026 63.100 -0.404 0.000 0.793 154 P CB 1.376 32.925 31.700 -0.251 0.000 1.074 155 A N 1.020 123.762 122.820 -0.129 0.000 1.940 155 A HA -0.191 4.129 4.320 -0.001 0.000 0.219 155 A C 2.332 179.893 177.584 -0.037 0.000 1.176 155 A CA 2.412 54.406 52.037 -0.072 0.000 0.631 155 A CB -1.859 17.109 19.000 -0.054 0.000 0.814 155 A HN 0.713 nan 8.150 nan 0.000 0.446 156 S N 0.023 115.708 115.700 -0.024 0.000 2.427 156 S HA -0.157 4.313 4.470 -0.001 0.000 0.231 156 S C 1.515 176.114 174.600 -0.002 0.000 1.045 156 S CA 1.865 60.064 58.200 -0.002 0.000 1.154 156 S CB -2.101 61.106 63.200 0.011 0.000 1.093 156 S HN 1.333 nan 8.310 nan 0.000 0.422 157 T N 2.940 117.491 114.554 -0.004 0.000 2.833 157 T HA 0.524 4.873 4.350 -0.001 0.000 0.254 157 T C 0.168 174.868 174.700 -0.000 0.000 0.972 157 T CA 0.947 63.048 62.100 0.002 0.000 1.246 157 T CB -1.306 67.566 68.868 0.006 0.000 0.949 157 T HN 1.074 nan 8.240 nan 0.000 0.567 158 R N 0.370 120.872 120.500 0.003 0.000 2.835 158 R HA 0.896 5.235 4.340 -0.001 0.000 0.271 158 R C -0.462 175.842 176.300 0.006 0.000 1.013 158 R CA 0.120 56.222 56.100 0.003 0.000 0.876 158 R CB 0.228 30.527 30.300 -0.001 0.000 1.348 158 R HN 1.663 nan 8.270 nan 0.000 0.453 159 I N -0.402 120.172 120.570 0.006 0.000 2.944 159 I HA 0.756 4.925 4.170 -0.001 0.000 0.330 159 I C 0.174 176.295 176.117 0.007 0.000 1.482 159 I CA 0.940 62.244 61.300 0.007 0.000 0.880 159 I CB -0.643 37.361 38.000 0.006 0.000 1.728 159 I HN 1.957 nan 8.210 nan 0.000 0.561 169 G N 3.307 112.118 108.800 0.018 0.000 3.353 169 G HA2 0.633 4.593 3.960 -0.001 0.000 0.247 169 G HA3 0.633 4.593 3.960 -0.001 0.000 0.247 169 G C 0.544 175.447 174.900 0.006 0.000 1.025 169 G CA 0.610 45.717 45.100 0.013 0.000 1.863 169 G HN 2.020 nan 8.290 nan 0.000 0.635 170 R N 0.942 121.449 120.500 0.011 0.000 2.272 170 R HA 0.516 4.855 4.340 -0.001 0.000 0.334 170 R C -0.597 175.703 176.300 -0.000 0.000 1.117 170 R CA -0.484 55.618 56.100 0.003 0.000 0.966 170 R CB 0.021 30.325 30.300 0.005 0.000 1.049 170 R HN 0.214 nan 8.270 nan 0.000 0.477 171 L N 3.710 124.925 121.223 -0.013 0.000 2.261 171 L HA 0.390 4.729 4.340 -0.001 0.000 0.289 171 L C 0.132 176.983 176.870 -0.033 0.000 1.059 171 L CA -0.714 54.111 54.840 -0.026 0.000 0.816 171 L CB 1.330 43.367 42.059 -0.038 0.000 1.191 171 L HN 0.597 nan 8.230 nan 0.000 0.431 172 L N 4.185 125.387 121.223 -0.035 0.000 2.349 172 L HA 0.528 4.867 4.340 -0.001 0.000 0.275 172 L C 0.049 176.883 176.870 -0.059 0.000 1.115 172 L CA -0.503 54.311 54.840 -0.043 0.000 0.820 172 L CB 1.476 43.514 42.059 -0.036 0.000 1.135 172 L HN 0.354 nan 8.230 nan 0.000 0.445 173 V N 2.406 122.277 119.914 -0.072 0.000 2.604 173 V HA 0.347 4.467 4.120 -0.001 0.000 0.305 173 V C -0.592 175.424 176.094 -0.130 0.000 1.043 173 V CA -0.786 61.463 62.300 -0.085 0.000 0.888 173 V CB 2.140 33.920 31.823 -0.072 0.000 0.995 173 V HN 0.659 nan 8.190 nan 0.000 0.429 174 D N 5.221 125.540 120.400 -0.135 0.000 2.472 174 D HA 0.298 4.938 4.640 -0.001 0.000 0.248 174 D C 0.335 176.461 176.300 -0.290 0.000 1.174 174 D CA 0.805 54.667 54.000 -0.230 0.000 0.883 174 D CB 1.347 42.058 40.800 -0.148 0.000 1.149 174 D HN 0.912 nan 8.370 nan 0.000 0.488 175 A N 2.681 125.230 122.820 -0.451 0.000 2.276 175 A HA 0.352 4.672 4.320 -0.001 0.000 0.300 175 A C -0.024 177.274 177.584 -0.477 0.000 1.235 175 A CA -0.639 51.047 52.037 -0.585 0.000 0.867 175 A CB 0.408 18.841 19.000 -0.944 0.000 1.137 175 A HN 0.680 nan 8.150 nan 0.000 0.527 176 C N 3.899 123.043 119.300 -0.261 0.000 2.376 176 C HA 0.302 4.762 4.460 -0.001 0.000 0.341 176 C C 0.793 175.772 174.990 -0.018 0.000 1.106 176 C CA -0.479 58.552 59.018 0.022 0.000 1.631 176 C CB -2.347 25.446 27.740 0.088 0.000 1.649 176 C HN 0.934 nan 8.230 nan 0.000 0.456 177 Y N 1.161 121.496 120.300 0.058 0.000 2.224 177 Y HA -0.095 4.454 4.550 -0.001 0.000 0.289 177 Y C 2.114 178.033 175.900 0.033 0.000 1.146 177 Y CA 1.352 59.470 58.100 0.031 0.000 1.182 177 Y CB -0.380 38.093 38.460 0.022 0.000 0.983 177 Y HN 0.537 nan 8.280 nan 0.000 0.524 178 S N 1.756 117.586 115.700 0.217 0.000 2.546 178 S HA 0.008 4.478 4.470 -0.001 0.000 0.290 178 S C -1.773 172.876 174.600 0.082 0.000 1.262 178 S CA -1.190 57.086 58.200 0.127 0.000 1.083 178 S CB 0.653 63.918 63.200 0.109 0.000 0.859 178 S HN 0.027 nan 8.310 nan 0.000 0.495 179 P HA 0.078 nan 4.420 nan 0.000 0.233 179 P C -0.494 176.822 177.300 0.027 0.000 1.167 179 P CA 0.302 63.425 63.100 0.038 0.000 0.770 179 P CB 0.166 31.884 31.700 0.030 0.000 0.837 180 V N 0.700 120.632 119.914 0.030 0.000 2.364 180 V HA 0.144 4.264 4.120 -0.001 0.000 0.272 180 V C 1.456 177.563 176.094 0.021 0.000 1.036 180 V CA 0.107 62.419 62.300 0.020 0.000 0.880 180 V CB 1.195 33.028 31.823 0.017 0.000 0.991 180 V HN -0.017 nan 8.190 nan 0.000 0.460 181 E N 3.509 123.719 120.200 0.015 0.000 2.216 181 E HA 0.141 4.490 4.350 -0.001 0.000 0.192 181 E C 0.909 177.517 176.600 0.013 0.000 0.973 181 E CA 0.162 56.570 56.400 0.014 0.000 0.851 181 E CB 0.499 30.209 29.700 0.018 0.000 0.804 181 E HN 0.531 nan 8.360 nan 0.000 0.477 182 R N 0.950 121.459 120.500 0.016 0.000 2.572 182 R HA 0.206 4.546 4.340 -0.001 0.000 0.273 182 R C -1.954 174.355 176.300 0.015 0.000 1.168 182 R CA -0.443 55.669 56.100 0.020 0.000 1.021 182 R CB 0.688 31.009 30.300 0.036 0.000 1.249 182 R HN -0.028 nan 8.270 nan 0.000 0.423 183 I N 2.746 123.332 120.570 0.026 0.000 2.530 183 I HA 0.713 4.882 4.170 -0.001 0.000 0.297 183 I C -0.145 176.007 176.117 0.059 0.000 1.011 183 I CA -0.740 60.582 61.300 0.037 0.000 1.107 183 I CB 1.635 39.666 38.000 0.051 0.000 1.285 183 I HN 0.790 nan 8.210 nan 0.000 0.436 184 A N 6.078 128.939 122.820 0.069 0.000 2.549 184 A HA 0.822 5.142 4.320 -0.001 0.000 0.297 184 A C -1.747 175.912 177.584 0.125 0.000 1.061 184 A CA -0.492 51.582 52.037 0.063 0.000 0.690 184 A CB 2.013 21.029 19.000 0.026 0.000 1.287 184 A HN 0.705 nan 8.150 nan 0.000 0.402 185 Y N 0.446 120.745 120.300 -0.001 0.000 2.562 185 Y HA 0.807 5.357 4.550 -0.001 0.000 0.345 185 Y C -1.092 174.796 175.900 -0.020 0.000 1.045 185 Y CA -1.294 56.797 58.100 -0.016 0.000 1.028 185 Y CB 1.563 40.009 38.460 -0.024 0.000 1.297 185 Y HN 0.537 nan 8.280 nan 0.000 0.463 186 N N 1.807 120.550 118.700 0.071 0.000 2.225 186 N HA 0.355 5.095 4.740 -0.001 0.000 0.298 186 N C -0.255 175.287 175.510 0.054 0.000 1.076 186 N CA -0.620 52.420 53.050 -0.016 0.000 0.792 186 N CB 2.836 41.314 38.487 -0.014 0.000 1.498 186 N HN 0.622 nan 8.380 nan 0.000 0.474 187 V N 0.880 120.784 119.914 -0.017 0.000 2.725 187 V HA -0.025 4.094 4.120 -0.001 0.000 0.247 187 V C 0.215 176.310 176.094 0.001 0.000 1.058 187 V CA 0.656 62.931 62.300 -0.042 0.000 1.080 187 V CB -0.730 30.969 31.823 -0.207 0.000 0.713 187 V HN 0.724 nan 8.190 nan 0.000 0.465 188 E N 0.112 120.320 120.200 0.013 0.000 5.340 188 E HA -0.240 4.110 4.350 -0.001 0.000 0.418 188 E C 0.169 176.784 176.600 0.026 0.000 0.397 188 E CA 0.222 56.635 56.400 0.022 0.000 1.120 188 E CB -0.135 29.576 29.700 0.019 0.000 0.694 188 E HN 0.589 nan 8.360 nan 0.000 0.369 189 A N 2.725 125.562 122.820 0.028 0.000 2.438 189 A HA 0.396 4.715 4.320 -0.001 0.000 0.280 189 A C 0.655 178.253 177.584 0.023 0.000 1.160 189 A CA 0.514 52.568 52.037 0.028 0.000 0.821 189 A CB 0.305 19.322 19.000 0.028 0.000 1.101 189 A HN 0.668 nan 8.150 nan 0.000 0.515 190 A N 5.038 127.871 122.820 0.023 0.000 3.037 190 A HA 0.277 4.597 4.320 -0.001 0.000 0.272 190 A C 0.714 178.309 177.584 0.017 0.000 1.723 190 A CA -0.623 51.425 52.037 0.018 0.000 1.413 190 A CB -0.374 18.636 19.000 0.017 0.000 1.112 190 A HN 0.696 nan 8.150 nan 0.000 0.606 191 R N 0.908 121.418 120.500 0.017 0.000 3.147 191 R HA -0.005 4.335 4.340 -0.001 0.000 0.230 191 R C 0.479 176.787 176.300 0.013 0.000 1.549 191 R CA 0.532 56.641 56.100 0.015 0.000 1.025 191 R CB -1.533 28.776 30.300 0.014 0.000 1.180 191 R HN 0.545 nan 8.270 nan 0.000 0.575 192 V N 1.984 121.906 119.914 0.013 0.000 2.811 192 V HA -0.059 4.061 4.120 -0.001 0.000 0.302 192 V C 1.606 177.706 176.094 0.010 0.000 1.063 192 V CA -0.088 62.218 62.300 0.011 0.000 1.088 192 V CB 0.449 32.279 31.823 0.011 0.000 0.982 192 V HN 0.580 nan 8.190 nan 0.000 0.485 193 E N 3.134 123.339 120.200 0.009 0.000 2.047 193 E HA -0.118 4.232 4.350 -0.001 0.000 0.191 193 E C 2.069 178.675 176.600 0.009 0.000 0.987 193 E CA 1.575 57.980 56.400 0.008 0.000 0.799 193 E CB -0.415 29.289 29.700 0.007 0.000 0.752 193 E HN 0.993 nan 8.360 nan 0.000 0.449 194 Q N 2.374 122.179 119.800 0.009 0.000 1.858 194 Q HA -0.200 4.140 4.340 -0.001 0.000 0.240 194 Q C 1.940 177.947 176.000 0.010 0.000 1.014 194 Q CA 2.169 57.977 55.803 0.009 0.000 0.884 194 Q CB -0.897 27.847 28.738 0.009 0.000 0.957 194 Q HN 0.312 nan 8.270 nan 0.000 0.419 195 R N -1.167 119.340 120.500 0.012 0.000 1.575 195 R HA 0.421 4.761 4.340 -0.001 0.000 0.094 195 R C 1.468 177.777 176.300 0.014 0.000 0.590 195 R CA 0.972 57.080 56.100 0.013 0.000 1.957 195 R CB 0.087 30.396 30.300 0.015 0.000 0.778 195 R HN 0.714 nan 8.270 nan 0.000 0.730 196 T N -3.248 111.316 114.554 0.017 0.000 3.669 196 T HA -0.043 4.307 4.350 -0.001 0.000 0.294 196 T C -0.008 174.705 174.700 0.023 0.000 0.884 196 T CA -0.114 61.996 62.100 0.018 0.000 0.815 196 T CB -0.142 68.735 68.868 0.016 0.000 1.215 196 T HN 0.669 nan 8.240 nan 0.000 0.815 197 D N 1.349 121.764 120.400 0.026 0.000 2.440 197 D HA 0.237 4.877 4.640 -0.001 0.000 0.216 197 D C 0.353 176.678 176.300 0.042 0.000 1.150 197 D CA -0.382 53.639 54.000 0.034 0.000 0.832 197 D CB 0.314 41.135 40.800 0.035 0.000 0.992 197 D HN 0.402 nan 8.370 nan 0.000 0.502 198 L N 0.965 122.209 121.223 0.034 0.000 2.350 198 L HA 0.325 4.665 4.340 -0.001 0.000 0.275 198 L C 0.278 177.170 176.870 0.037 0.000 1.099 198 L CA -0.333 54.529 54.840 0.036 0.000 0.808 198 L CB 1.095 43.168 42.059 0.023 0.000 1.149 198 L HN -0.171 nan 8.230 nan 0.000 0.442 199 D N 1.398 121.823 120.400 0.043 0.000 2.525 199 D HA 0.491 5.131 4.640 -0.001 0.000 0.249 199 D C -0.748 175.568 176.300 0.027 0.000 1.072 199 D CA -0.478 53.545 54.000 0.038 0.000 1.067 199 D CB 1.944 42.774 40.800 0.050 0.000 1.282 199 D HN 0.400 nan 8.370 nan 0.000 0.587 200 K N 0.067 120.480 120.400 0.022 0.000 2.565 200 K HA 0.493 4.812 4.320 -0.001 0.000 0.249 200 K C -1.384 175.225 176.600 0.016 0.000 0.958 200 K CA -0.886 55.410 56.287 0.016 0.000 0.806 200 K CB 1.702 34.210 32.500 0.014 0.000 1.194 200 K HN 0.167 nan 8.250 nan 0.000 0.434 201 L N 3.548 124.778 121.223 0.011 0.000 2.278 201 L HA 0.268 4.607 4.340 -0.001 0.000 0.287 201 L C -1.134 175.752 176.870 0.027 0.000 1.072 201 L CA -0.202 54.647 54.840 0.015 0.000 0.819 201 L CB 1.353 43.402 42.059 -0.018 0.000 1.176 201 L HN 0.562 nan 8.230 nan 0.000 0.435 202 V N 7.491 127.437 119.914 0.053 0.000 2.318 202 V HA 0.344 4.464 4.120 -0.001 0.000 0.271 202 V C 0.342 176.483 176.094 0.077 0.000 1.030 202 V CA -0.370 61.960 62.300 0.050 0.000 0.844 202 V CB 0.701 32.549 31.823 0.042 0.000 1.015 202 V HN 0.577 nan 8.190 nan 0.000 0.460 203 I N 4.174 124.775 120.570 0.051 0.000 2.297 203 I HA 0.347 4.517 4.170 -0.001 0.000 0.291 203 I C 0.496 176.617 176.117 0.008 0.000 1.033 203 I CA -0.112 61.221 61.300 0.055 0.000 1.253 203 I CB 1.014 39.027 38.000 0.022 0.000 1.396 203 I HN 0.605 nan 8.210 nan 0.000 0.476 204 E N 7.495 127.700 120.200 0.007 0.000 2.167 204 E HA 0.414 4.764 4.350 -0.001 0.000 0.284 204 E C -0.993 175.524 176.600 -0.138 0.000 1.016 204 E CA -0.486 55.868 56.400 -0.077 0.000 0.817 204 E CB 1.151 30.849 29.700 -0.004 0.000 1.080 204 E HN 0.526 nan 8.360 nan 0.000 0.397 205 M N 3.458 122.894 119.600 -0.275 0.000 2.456 205 M HA 0.251 4.731 4.480 -0.001 0.000 0.324 205 M C -0.932 175.180 176.300 -0.314 0.000 1.124 205 M CA -0.414 54.758 55.300 -0.213 0.000 0.959 205 M CB 1.851 34.370 32.600 -0.136 0.000 1.692 205 M HN 0.418 nan 8.290 nan 0.000 0.444 206 E N 2.441 122.572 120.200 -0.115 0.000 2.518 206 E HA 0.244 4.594 4.350 -0.001 0.000 0.240 206 E C -1.356 175.247 176.600 0.005 0.000 0.996 206 E CA -0.169 56.226 56.400 -0.008 0.000 0.768 206 E CB 1.422 31.177 29.700 0.093 0.000 1.329 206 E HN 0.674 nan 8.360 nan 0.000 0.408 207 T N 1.254 115.808 114.554 0.001 0.000 2.849 207 T HA 0.161 4.510 4.350 -0.001 0.000 0.276 207 T C 0.992 175.701 174.700 0.014 0.000 0.971 207 T CA -0.329 61.774 62.100 0.006 0.000 0.949 207 T CB 0.672 69.539 68.868 -0.001 0.000 1.093 207 T HN 0.581 nan 8.240 nan 0.000 0.545 208 N N -0.226 118.479 118.700 0.009 0.000 2.235 208 N HA 0.245 4.985 4.740 -0.001 0.000 0.209 208 N C 1.230 176.738 175.510 -0.003 0.000 1.122 208 N CA 0.796 53.846 53.050 -0.000 0.000 0.845 208 N CB -0.078 38.405 38.487 -0.007 0.000 1.004 208 N HN 0.978 nan 8.380 nan 0.000 0.499 209 G N 0.185 108.988 108.800 0.005 0.000 2.320 209 G HA2 -0.403 3.557 3.960 -0.001 0.000 0.242 209 G HA3 -0.403 3.557 3.960 -0.001 0.000 0.242 209 G C 1.113 176.015 174.900 0.005 0.000 1.033 209 G CA 0.898 46.001 45.100 0.006 0.000 0.620 209 G HN 0.662 nan 8.290 nan 0.000 0.517 210 T N -1.385 113.171 114.554 0.004 0.000 3.098 210 T HA 0.455 4.804 4.350 -0.001 0.000 0.266 210 T C 0.951 175.656 174.700 0.010 0.000 1.145 210 T CA 1.289 63.394 62.100 0.007 0.000 1.092 210 T CB 0.423 69.298 68.868 0.011 0.000 0.908 210 T HN 0.987 nan 8.240 nan 0.000 0.526 211 I N 0.928 121.503 120.570 0.008 0.000 2.619 211 I HA 0.334 4.503 4.170 -0.001 0.000 0.292 211 I C -1.418 174.701 176.117 0.003 0.000 1.100 211 I CA -1.101 60.203 61.300 0.006 0.000 1.043 211 I CB 2.046 40.051 38.000 0.008 0.000 1.239 211 I HN -0.048 nan 8.210 nan 0.000 0.420 212 D N 8.856 129.257 120.400 0.001 0.000 2.341 212 D HA 0.177 4.817 4.640 -0.001 0.000 0.245 212 D C -1.660 174.636 176.300 -0.006 0.000 1.106 212 D CA -1.227 52.773 54.000 -0.001 0.000 0.905 212 D CB 1.362 42.162 40.800 -0.000 0.000 1.202 212 D HN 0.344 nan 8.370 nan 0.000 0.426 213 P HA -0.227 nan 4.420 nan 0.000 0.213 213 P C 1.247 178.539 177.300 -0.014 0.000 1.170 213 P CA 1.354 64.444 63.100 -0.017 0.000 0.902 213 P CB 0.387 32.074 31.700 -0.022 0.000 0.789 214 E N 0.670 120.864 120.200 -0.010 0.000 2.118 214 E HA -0.229 4.120 4.350 -0.001 0.000 0.195 214 E C 2.123 178.718 176.600 -0.008 0.000 0.992 214 E CA 1.558 57.953 56.400 -0.009 0.000 0.804 214 E CB -0.259 29.437 29.700 -0.007 0.000 0.741 214 E HN 0.441 nan 8.360 nan 0.000 0.458 215 E N -0.284 119.912 120.200 -0.007 0.000 2.285 215 E HA -0.058 4.291 4.350 -0.001 0.000 0.194 215 E C 1.867 178.464 176.600 -0.005 0.000 0.997 215 E CA 0.727 57.123 56.400 -0.005 0.000 0.845 215 E CB -0.019 29.679 29.700 -0.003 0.000 0.782 215 E HN 0.280 nan 8.360 nan 0.000 0.491 216 A N 1.493 124.309 122.820 -0.006 0.000 1.929 216 A HA -0.033 4.287 4.320 -0.001 0.000 0.216 216 A C 2.172 179.752 177.584 -0.007 0.000 1.176 216 A CA 0.801 52.835 52.037 -0.005 0.000 0.628 216 A CB -0.244 18.751 19.000 -0.007 0.000 0.816 216 A HN 0.246 nan 8.150 nan 0.000 0.444 217 I N -0.077 120.487 120.570 -0.010 0.000 2.233 217 I HA -0.120 4.049 4.170 -0.001 0.000 0.243 217 I C 2.321 178.432 176.117 -0.011 0.000 1.093 217 I CA 1.200 62.492 61.300 -0.012 0.000 1.380 217 I CB -1.268 36.723 38.000 -0.015 0.000 1.067 217 I HN 0.335 nan 8.210 nan 0.000 0.413 218 R N 0.249 120.744 120.500 -0.010 0.000 2.285 218 R HA -0.148 4.192 4.340 -0.001 0.000 0.213 218 R C 2.121 178.416 176.300 -0.008 0.000 1.068 218 R CA 0.643 56.738 56.100 -0.009 0.000 1.004 218 R CB -0.197 30.098 30.300 -0.009 0.000 0.873 218 R HN 0.214 nan 8.270 nan 0.000 0.467 219 R N 0.537 121.033 120.500 -0.006 0.000 2.206 219 R HA 0.147 4.487 4.340 -0.001 0.000 0.198 219 R C 1.867 178.165 176.300 -0.004 0.000 0.986 219 R CA 1.021 57.118 56.100 -0.005 0.000 1.029 219 R CB -0.054 30.244 30.300 -0.004 0.000 0.966 219 R HN 0.115 nan 8.270 nan 0.000 0.487 220 A N 0.662 123.479 122.820 -0.004 0.000 1.872 220 A HA 0.066 4.385 4.320 -0.001 0.000 0.214 220 A C 2.337 179.919 177.584 -0.003 0.000 1.187 220 A CA 1.449 53.484 52.037 -0.003 0.000 0.614 220 A CB -1.030 17.966 19.000 -0.007 0.000 0.826 220 A HN 0.432 nan 8.150 nan 0.000 0.442 221 A N -0.931 121.886 122.820 -0.005 0.000 1.902 221 A HA -0.108 4.212 4.320 -0.001 0.000 0.217 221 A C 2.283 179.867 177.584 0.000 0.000 1.181 221 A CA 2.343 54.379 52.037 -0.002 0.000 0.623 221 A CB -1.302 17.695 19.000 -0.005 0.000 0.818 221 A HN 0.421 nan 8.150 nan 0.000 0.443 222 T N 0.163 114.715 114.554 -0.003 0.000 2.867 222 T HA -0.043 4.306 4.350 -0.001 0.000 0.268 222 T C 1.731 176.429 174.700 -0.004 0.000 1.057 222 T CA 1.389 63.486 62.100 -0.005 0.000 1.136 222 T CB -0.358 68.505 68.868 -0.008 0.000 0.874 222 T HN 0.442 nan 8.240 nan 0.000 0.466 223 I N 0.285 120.854 120.570 -0.002 0.000 2.353 223 I HA -0.090 4.080 4.170 -0.001 0.000 0.248 223 I C 2.223 178.344 176.117 0.006 0.000 1.119 223 I CA 0.634 61.933 61.300 -0.000 0.000 1.417 223 I CB -0.256 37.745 38.000 0.002 0.000 1.078 223 I HN 0.177 nan 8.210 nan 0.000 0.421 224 L N 1.332 122.562 121.223 0.011 0.000 1.961 224 L HA -0.141 4.198 4.340 -0.001 0.000 0.210 224 L C 2.640 179.526 176.870 0.027 0.000 1.072 224 L CA 2.298 57.152 54.840 0.023 0.000 0.749 224 L CB -0.923 41.149 42.059 0.022 0.000 0.889 224 L HN 0.187 nan 8.230 nan 0.000 0.432 225 A N -1.047 121.785 122.820 0.020 0.000 1.948 225 A HA -0.252 4.068 4.320 -0.001 0.000 0.220 225 A C 2.143 179.728 177.584 0.001 0.000 1.177 225 A CA 2.010 54.058 52.037 0.017 0.000 0.636 225 A CB -0.680 18.325 19.000 0.009 0.000 0.815 225 A HN 0.660 nan 8.150 nan 0.000 0.449 226 E N -0.797 119.397 120.200 -0.009 0.000 2.285 226 E HA -0.121 4.229 4.350 -0.001 0.000 0.194 226 E C 2.011 178.585 176.600 -0.043 0.000 0.997 226 E CA 0.535 56.918 56.400 -0.029 0.000 0.845 226 E CB -0.051 29.633 29.700 -0.026 0.000 0.782 226 E HN 0.581 nan 8.360 nan 0.000 0.491 227 Q N 0.132 119.923 119.800 -0.016 0.000 2.172 227 Q HA -0.050 4.289 4.340 -0.001 0.000 0.200 227 Q C 2.012 177.987 176.000 -0.042 0.000 0.964 227 Q CA 0.810 56.609 55.803 -0.008 0.000 0.855 227 Q CB 0.122 28.886 28.738 0.044 0.000 0.918 227 Q HN 0.373 nan 8.270 nan 0.000 0.444 228 L N 0.456 121.676 121.223 -0.005 0.000 2.599 228 L HA 0.019 4.359 4.340 -0.001 0.000 0.230 228 L C 1.703 178.457 176.870 -0.194 0.000 1.141 228 L CA 0.066 54.916 54.840 0.017 0.000 0.877 228 L CB -0.225 41.926 42.059 0.152 0.000 1.009 228 L HN 0.112 nan 8.230 nan 0.000 0.447 229 E N 1.384 121.454 120.200 -0.217 0.000 2.219 229 E HA -0.219 4.131 4.350 -0.001 0.000 0.198 229 E C 2.118 178.543 176.600 -0.290 0.000 0.998 229 E CA 1.258 57.540 56.400 -0.196 0.000 0.818 229 E CB -0.034 29.584 29.700 -0.138 0.000 0.741 229 E HN 0.569 nan 8.360 nan 0.000 0.477 230 A N 0.226 122.694 122.820 -0.587 0.000 2.238 230 A HA 0.006 4.326 4.320 -0.001 0.000 0.208 230 A C 0.524 177.824 177.584 -0.473 0.000 1.177 230 A CA 0.265 51.958 52.037 -0.574 0.000 0.804 230 A CB -0.043 18.570 19.000 -0.644 0.000 0.823 230 A HN 0.133 nan 8.150 nan 0.000 0.482 231 F N -1.478 118.478 119.950 0.009 0.000 2.881 231 F HA 0.263 4.790 4.527 -0.000 0.000 0.343 231 F C 1.390 177.198 175.800 0.014 0.000 1.233 231 F CA -0.991 57.016 58.000 0.011 0.000 1.262 231 F CB -0.920 38.088 39.000 0.013 0.000 0.980 231 F HN -0.018 nan 8.300 nan 0.000 0.506 232 V N 1.221 121.185 119.914 0.084 0.000 2.220 232 V HA -0.330 3.790 4.120 -0.001 0.000 0.250 232 V C 0.768 176.906 176.094 0.073 0.000 1.053 232 V CA 2.598 64.931 62.300 0.056 0.000 1.019 232 V CB -0.639 31.193 31.823 0.016 0.000 0.646 232 V HN 0.695 nan 8.190 nan 0.000 0.455 233 D N -0.707 119.734 120.400 0.068 0.000 3.478 233 D HA -0.213 4.427 4.640 -0.001 0.000 0.219 233 D C -0.829 175.503 176.300 0.055 0.000 1.143 233 D CA 0.723 54.760 54.000 0.062 0.000 1.047 233 D CB -0.874 39.970 40.800 0.073 0.000 0.820 233 D HN 0.539 nan 8.370 nan 0.000 0.393 234 L N 4.457 125.706 121.223 0.042 0.000 2.418 234 L HA 0.430 4.770 4.340 -0.001 0.000 0.274 234 L C 0.884 177.784 176.870 0.050 0.000 1.135 234 L CA 0.533 55.397 54.840 0.040 0.000 0.870 234 L CB 0.554 42.628 42.059 0.026 0.000 1.154 234 L HN 0.669 nan 8.230 nan 0.000 0.462 235 R N 0.000 120.540 120.500 0.066 0.000 2.786 235 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 235 R CA 0.000 56.152 56.100 0.086 0.000 0.921 235 R CB 0.000 30.349 30.300 0.081 0.000 0.687 235 R HN 0.000 nan 8.270 nan 0.000 0.535