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 1q7g_1_B DATA FIRST_RESID 2 DATA SEQUENCE STKVVNVAVI GAGVVGSAFL DQLLAMKSTI TYNLVLLAEA ERSLISKDFS DATA SEQUENCE PLNVGSDWKA ALAASTTKTL PLDDLIAHLK TSPKPVILVD NTSSAYIAGF DATA SEQUENCE YTKFVENGIS IATPNKKAFS SDLATWKALF SNKPTNGFVY HEATVGAGLP DATA SEQUENCE IISFLREIIQ TGDEVEKIEG IFSGTLSYIF NEFSTSQAND VKFSDVVKVA DATA SEQUENCE KKLGYTEPDP RDDLNGLDVA RKVTIVGRIS GVEVESPTSF PVQSLIPKPL DATA SEQUENCE ESVKSADEFL EKLSDYDKDL TQLKKEAATE NKVLRFIGKV DVATKSVSVG DATA SEQUENCE IEKYDYSHPF ASLKGSDNVI SIKTKRYTNP VVIQGAGAGA AVTAAGVLGD DATA SEQUENCE VIKIAQRL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.592 174.600 -0.013 0.000 1.055 2 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 2 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 3 T N 2.228 116.774 114.554 -0.012 0.000 2.946 3 T HA 0.236 4.586 4.350 0.000 0.000 0.311 3 T C 0.139 174.820 174.700 -0.033 0.000 1.063 3 T CA 0.252 62.341 62.100 -0.018 0.000 1.139 3 T CB -0.059 68.801 68.868 -0.013 0.000 0.994 3 T HN 0.653 nan 8.240 nan 0.000 0.547 4 K N 2.584 122.957 120.400 -0.045 0.000 2.276 4 K HA 0.407 4.727 4.320 0.000 0.000 0.283 4 K C -0.941 175.597 176.600 -0.104 0.000 1.044 4 K CA -0.521 55.726 56.287 -0.068 0.000 0.944 4 K CB 0.426 32.884 32.500 -0.070 0.000 1.012 4 K HN 0.339 nan 8.250 nan 0.000 0.472 5 V N 3.771 123.621 119.914 -0.108 0.000 2.815 5 V HA 0.522 4.642 4.120 0.000 0.000 0.314 5 V C -0.682 175.313 176.094 -0.164 0.000 1.064 5 V CA -0.983 61.237 62.300 -0.133 0.000 0.952 5 V CB 1.930 33.707 31.823 -0.077 0.000 1.020 5 V HN 0.563 nan 8.190 nan 0.000 0.439 6 V N 2.686 122.474 119.914 -0.211 0.000 2.733 6 V HA 0.390 4.510 4.120 0.000 0.000 0.306 6 V C -0.504 175.529 176.094 -0.102 0.000 1.084 6 V CA -0.729 61.459 62.300 -0.188 0.000 0.905 6 V CB 2.155 33.791 31.823 -0.311 0.000 1.010 6 V HN 0.972 nan 8.190 nan 0.000 0.424 7 N N 2.754 121.433 118.700 -0.035 0.000 2.479 7 N HA 0.655 5.395 4.740 0.000 0.000 0.285 7 N C -1.038 174.515 175.510 0.071 0.000 1.075 7 N CA -0.501 52.576 53.050 0.045 0.000 0.967 7 N CB 2.228 40.765 38.487 0.084 0.000 1.137 7 N HN 0.381 nan 8.380 nan 0.000 0.472 8 V N 1.167 121.145 119.914 0.106 0.000 2.555 8 V HA 0.694 4.814 4.120 0.000 0.000 0.302 8 V C -0.262 175.892 176.094 0.100 0.000 1.038 8 V CA -0.811 61.556 62.300 0.112 0.000 0.887 8 V CB 1.472 33.396 31.823 0.168 0.000 0.991 8 V HN 0.754 nan 8.190 nan 0.000 0.434 9 A N 4.188 127.048 122.820 0.068 0.000 2.319 9 A HA 0.831 5.152 4.320 0.000 0.000 0.310 9 A C -0.898 176.676 177.584 -0.016 0.000 1.152 9 A CA -0.492 51.576 52.037 0.052 0.000 0.783 9 A CB 1.328 20.377 19.000 0.081 0.000 1.184 9 A HN 0.657 nan 8.150 nan 0.000 0.474 10 V N 3.937 123.836 119.914 -0.024 0.000 2.459 10 V HA 0.460 4.580 4.120 0.000 0.000 0.295 10 V C -0.287 175.760 176.094 -0.078 0.000 1.029 10 V CA -0.291 61.955 62.300 -0.090 0.000 0.874 10 V CB 1.530 33.303 31.823 -0.082 0.000 0.985 10 V HN 0.747 nan 8.190 nan 0.000 0.438 11 I N 3.953 124.459 120.570 -0.106 0.000 2.382 11 I HA 0.752 4.922 4.170 0.000 0.000 0.286 11 I C 0.519 176.601 176.117 -0.059 0.000 1.002 11 I CA -0.316 60.945 61.300 -0.065 0.000 1.135 11 I CB 1.524 39.485 38.000 -0.064 0.000 1.288 11 I HN 0.885 nan 8.210 nan 0.000 0.448 12 G N 4.508 113.294 108.800 -0.023 0.000 3.225 12 G HA2 0.163 4.123 3.960 0.000 0.000 0.686 12 G HA3 0.163 4.123 3.960 0.000 0.000 0.686 12 G C -0.484 174.417 174.900 0.003 0.000 1.105 12 G CA -0.294 44.806 45.100 -0.001 0.000 0.831 12 G HN 1.009 nan 8.290 nan 0.000 0.578 13 A N 1.734 124.589 122.820 0.058 0.000 2.795 13 A HA 0.811 5.132 4.320 0.000 0.000 0.282 13 A C 1.356 179.033 177.584 0.154 0.000 0.964 13 A CA 0.995 53.099 52.037 0.112 0.000 1.045 13 A CB -0.127 19.001 19.000 0.213 0.000 1.174 13 A HN 2.194 nan 8.150 nan 0.000 0.493 14 G N -0.296 108.566 108.800 0.102 0.000 2.711 14 G HA2 0.265 4.225 3.960 0.000 0.000 0.186 14 G HA3 0.265 4.225 3.960 0.000 0.000 0.186 14 G C 1.171 176.140 174.900 0.116 0.000 1.635 14 G CA 0.729 45.888 45.100 0.099 0.000 1.065 14 G HN 0.312 nan 8.290 nan 0.000 0.545 15 V N -0.563 119.406 119.914 0.093 0.000 2.323 15 V HA -0.098 4.022 4.120 0.000 0.000 0.244 15 V C 2.963 179.118 176.094 0.102 0.000 1.041 15 V CA 1.359 63.716 62.300 0.094 0.000 1.025 15 V CB -0.528 31.340 31.823 0.074 0.000 0.656 15 V HN 0.300 nan 8.190 nan 0.000 0.451 16 V N 1.061 121.028 119.914 0.088 0.000 2.407 16 V HA -0.053 4.068 4.120 0.000 0.000 0.245 16 V C 2.660 178.822 176.094 0.113 0.000 1.041 16 V CA 1.975 64.329 62.300 0.091 0.000 1.040 16 V CB -1.241 30.622 31.823 0.066 0.000 0.671 16 V HN 0.588 nan 8.190 nan 0.000 0.455 17 G N -0.520 108.331 108.800 0.085 0.000 2.432 17 G HA2 -0.209 3.751 3.960 0.000 0.000 0.219 17 G HA3 -0.209 3.751 3.960 0.000 0.000 0.219 17 G C 1.812 176.778 174.900 0.109 0.000 1.135 17 G CA 1.224 46.365 45.100 0.069 0.000 0.767 17 G HN 0.512 nan 8.290 nan 0.000 0.550 18 S N 0.883 116.694 115.700 0.184 0.000 2.371 18 S HA 0.111 4.581 4.470 0.000 0.000 0.224 18 S C 2.808 177.561 174.600 0.255 0.000 1.029 18 S CA 0.946 59.345 58.200 0.331 0.000 0.978 18 S CB -0.307 63.160 63.200 0.444 0.000 0.833 18 S HN 0.562 nan 8.310 nan 0.000 0.466 19 A N 1.401 124.334 122.820 0.187 0.000 1.865 19 A HA -0.124 4.196 4.320 0.000 0.000 0.217 19 A C 1.904 179.543 177.584 0.092 0.000 1.191 19 A CA 1.678 53.796 52.037 0.134 0.000 0.623 19 A CB -1.049 18.018 19.000 0.111 0.000 0.826 19 A HN 0.504 nan 8.150 nan 0.000 0.444 20 F N 0.570 120.505 119.950 -0.024 0.000 2.091 20 F HA -0.207 4.320 4.527 0.000 0.000 0.299 20 F C 1.961 177.685 175.800 -0.127 0.000 1.103 20 F CA 2.008 59.967 58.000 -0.069 0.000 1.228 20 F CB -0.299 38.657 39.000 -0.074 0.000 0.984 20 F HN 0.161 nan 8.300 nan 0.000 0.477 21 L N 0.030 121.230 121.223 -0.039 0.000 2.012 21 L HA -0.262 4.078 4.340 0.000 0.000 0.210 21 L C 2.256 178.943 176.870 -0.306 0.000 1.073 21 L CA 1.630 56.261 54.840 -0.348 0.000 0.748 21 L CB -0.902 40.612 42.059 -0.908 0.000 0.891 21 L HN 0.134 nan 8.230 nan 0.000 0.431 22 D N -0.215 120.150 120.400 -0.058 0.000 2.108 22 D HA -0.226 4.414 4.640 0.000 0.000 0.190 22 D C 2.293 178.553 176.300 -0.067 0.000 0.995 22 D CA 1.331 55.381 54.000 0.084 0.000 0.834 22 D CB -0.293 40.606 40.800 0.165 0.000 0.967 22 D HN 0.328 nan 8.370 nan 0.000 0.446 23 Q N -0.228 119.490 119.800 -0.137 0.000 2.112 23 Q HA -0.140 4.200 4.340 0.000 0.000 0.206 23 Q C 2.194 178.010 176.000 -0.306 0.000 0.987 23 Q CA 0.607 56.291 55.803 -0.197 0.000 0.858 23 Q CB -0.137 28.474 28.738 -0.211 0.000 0.905 23 Q HN 0.273 nan 8.270 nan 0.000 0.420 24 L N 0.770 121.698 121.223 -0.492 0.000 2.017 24 L HA -0.162 4.178 4.340 0.000 0.000 0.208 24 L C 1.951 178.658 176.870 -0.272 0.000 1.073 24 L CA 1.717 56.240 54.840 -0.529 0.000 0.745 24 L CB -0.642 40.941 42.059 -0.793 0.000 0.894 24 L HN 0.339 nan 8.230 nan 0.000 0.432 25 L N -0.144 120.962 121.223 -0.195 0.000 2.362 25 L HA -0.111 4.229 4.340 0.000 0.000 0.219 25 L C 2.568 179.409 176.870 -0.048 0.000 1.134 25 L CA 0.791 55.582 54.840 -0.082 0.000 0.807 25 L CB -0.632 41.413 42.059 -0.022 0.000 0.927 25 L HN 0.334 nan 8.230 nan 0.000 0.447 26 A N -0.689 122.088 122.820 -0.073 0.000 2.044 26 A HA 0.037 4.358 4.320 0.000 0.000 0.213 26 A C 1.363 178.904 177.584 -0.071 0.000 1.169 26 A CA -0.274 51.733 52.037 -0.050 0.000 0.724 26 A CB -0.069 18.907 19.000 -0.039 0.000 0.840 26 A HN 0.288 nan 8.150 nan 0.000 0.463 27 M N 1.944 121.470 119.600 -0.123 0.000 2.336 27 M HA -0.003 4.478 4.480 0.000 0.000 0.371 27 M C -0.749 175.499 176.300 -0.086 0.000 1.542 27 M CA 0.533 55.749 55.300 -0.140 0.000 0.959 27 M CB 0.251 32.701 32.600 -0.251 0.000 2.033 27 M HN 0.006 nan 8.290 nan 0.000 0.472 28 K N 4.270 124.633 120.400 -0.061 0.000 2.201 28 K HA 0.535 4.855 4.320 0.000 0.000 0.278 28 K C -0.521 176.068 176.600 -0.018 0.000 1.027 28 K CA -0.272 55.999 56.287 -0.026 0.000 0.909 28 K CB 1.394 33.882 32.500 -0.019 0.000 1.062 28 K HN 0.852 nan 8.250 nan 0.000 0.465 29 S N -1.320 114.391 115.700 0.019 0.000 2.636 29 S HA 0.189 4.659 4.470 0.000 0.000 0.266 29 S C 0.630 175.268 174.600 0.064 0.000 1.147 29 S CA -0.256 57.971 58.200 0.046 0.000 0.815 29 S CB 0.935 64.188 63.200 0.088 0.000 1.119 29 S HN 0.527 nan 8.310 nan 0.000 0.470 30 T N -0.871 113.720 114.554 0.062 0.000 3.067 30 T HA 0.360 4.711 4.350 0.000 0.000 0.257 30 T C 0.737 175.463 174.700 0.044 0.000 1.105 30 T CA 0.176 62.302 62.100 0.043 0.000 1.104 30 T CB -0.557 68.327 68.868 0.026 0.000 0.925 30 T HN 0.574 nan 8.240 nan 0.000 0.498 31 I N 1.890 122.510 120.570 0.083 0.000 2.577 31 I HA 0.269 4.439 4.170 0.000 0.000 0.300 31 I C -0.109 176.021 176.117 0.022 0.000 0.990 31 I CA -0.748 60.555 61.300 0.004 0.000 1.283 31 I CB 1.663 39.624 38.000 -0.063 0.000 1.411 31 I HN 0.036 nan 8.210 nan 0.000 0.515 32 T N 4.905 119.392 114.554 -0.111 0.000 2.753 32 T HA 0.325 4.675 4.350 0.000 0.000 0.297 32 T C -0.730 173.863 174.700 -0.178 0.000 0.981 32 T CA -0.176 61.895 62.100 -0.048 0.000 0.956 32 T CB -0.110 68.738 68.868 -0.034 0.000 0.936 32 T HN 0.146 nan 8.240 nan 0.000 0.463 33 Y N 3.279 123.571 120.300 -0.013 0.000 2.676 33 Y HA 0.238 4.789 4.550 0.000 0.000 0.338 33 Y C 1.081 176.982 175.900 0.002 0.000 1.057 33 Y CA -0.894 57.200 58.100 -0.009 0.000 1.314 33 Y CB 0.040 38.483 38.460 -0.028 0.000 1.164 33 Y HN 0.566 nan 8.280 nan 0.000 0.509 34 N N 3.820 122.563 118.700 0.071 0.000 2.402 34 N HA 0.112 4.852 4.740 0.000 0.000 0.252 34 N C -0.964 174.602 175.510 0.094 0.000 1.118 34 N CA -0.598 52.497 53.050 0.074 0.000 0.945 34 N CB 0.489 39.009 38.487 0.056 0.000 1.147 34 N HN 0.427 nan 8.380 nan 0.000 0.495 35 L N 6.523 127.797 121.223 0.085 0.000 2.407 35 L HA 0.060 4.400 4.340 0.000 0.000 0.282 35 L C 0.892 177.806 176.870 0.073 0.000 1.110 35 L CA 0.257 55.142 54.840 0.075 0.000 0.863 35 L CB 0.808 42.891 42.059 0.039 0.000 1.207 35 L HN 0.502 nan 8.230 nan 0.000 0.454 36 V N 3.439 123.409 119.914 0.093 0.000 3.431 36 V HA 0.373 4.493 4.120 0.000 0.000 0.253 36 V C 0.265 176.384 176.094 0.042 0.000 1.184 36 V CA 0.117 62.464 62.300 0.079 0.000 1.104 36 V CB 0.165 32.095 31.823 0.179 0.000 0.799 36 V HN 0.543 nan 8.190 nan 0.000 0.462 37 L N 0.720 121.980 121.223 0.061 0.000 2.434 37 L HA 0.855 5.195 4.340 0.000 0.000 0.260 37 L C -1.643 175.244 176.870 0.027 0.000 0.983 37 L CA -0.668 54.201 54.840 0.047 0.000 0.820 37 L CB 2.378 44.491 42.059 0.090 0.000 1.361 37 L HN 0.205 nan 8.230 nan 0.000 0.410 38 L N 3.908 125.141 121.223 0.017 0.000 2.543 38 L HA 0.919 5.259 4.340 0.000 0.000 0.265 38 L C -1.662 175.218 176.870 0.016 0.000 0.945 38 L CA -0.141 54.701 54.840 0.004 0.000 0.869 38 L CB 1.871 43.929 42.059 -0.001 0.000 1.294 38 L HN 0.715 nan 8.230 nan 0.000 0.405 39 A N 3.533 126.359 122.820 0.009 0.000 2.359 39 A HA 0.808 5.128 4.320 0.000 0.000 0.303 39 A C -1.255 176.345 177.584 0.027 0.000 1.066 39 A CA -0.415 51.633 52.037 0.018 0.000 0.730 39 A CB 1.376 20.383 19.000 0.011 0.000 1.211 39 A HN 0.638 nan 8.150 nan 0.000 0.439 40 E N 2.140 122.366 120.200 0.044 0.000 2.283 40 E HA 0.638 4.989 4.350 0.000 0.000 0.258 40 E C 0.345 176.973 176.600 0.047 0.000 0.893 40 E CA 0.566 56.998 56.400 0.054 0.000 0.798 40 E CB 1.048 30.800 29.700 0.086 0.000 1.242 40 E HN 2.208 nan 8.360 nan 0.000 0.414 41 A N 4.316 127.160 122.820 0.040 0.000 5.585 41 A HA -0.318 4.003 4.320 0.000 0.000 0.295 41 A C 1.481 179.083 177.584 0.030 0.000 1.985 41 A CA 1.405 53.463 52.037 0.035 0.000 0.716 41 A CB -1.427 17.594 19.000 0.034 0.000 1.237 41 A HN 0.783 nan 8.150 nan 0.000 0.371 42 E N 0.785 121.000 120.200 0.025 0.000 2.112 42 E HA -0.092 4.258 4.350 0.000 0.000 0.190 42 E C 0.790 177.401 176.600 0.018 0.000 0.979 42 E CA 0.871 57.283 56.400 0.020 0.000 0.814 42 E CB -0.279 29.430 29.700 0.016 0.000 0.762 42 E HN 0.575 nan 8.360 nan 0.000 0.460 43 R N 1.011 121.525 120.500 0.024 0.000 2.594 43 R HA 0.376 4.716 4.340 0.000 0.000 0.272 43 R C -0.114 176.202 176.300 0.028 0.000 1.074 43 R CA -0.007 56.108 56.100 0.025 0.000 1.105 43 R CB 0.833 31.152 30.300 0.033 0.000 1.008 43 R HN 0.165 nan 8.270 nan 0.000 0.472 44 S N 1.532 117.244 115.700 0.020 0.000 2.537 44 S HA 0.449 4.919 4.470 0.000 0.000 0.271 44 S C -1.412 173.194 174.600 0.010 0.000 1.148 44 S CA -0.759 57.451 58.200 0.017 0.000 0.868 44 S CB 0.924 64.124 63.200 0.001 0.000 1.115 44 S HN 0.404 nan 8.310 nan 0.000 0.461 45 L N 4.576 125.809 121.223 0.017 0.000 2.280 45 L HA 0.617 4.957 4.340 0.000 0.000 0.287 45 L C -0.904 175.957 176.870 -0.016 0.000 1.023 45 L CA -0.439 54.407 54.840 0.011 0.000 0.819 45 L CB 1.137 43.221 42.059 0.041 0.000 1.212 45 L HN 0.572 nan 8.230 nan 0.000 0.420 46 I N 2.269 122.809 120.570 -0.050 0.000 2.411 46 I HA 0.150 4.320 4.170 0.000 0.000 0.284 46 I C 0.231 176.281 176.117 -0.113 0.000 1.012 46 I CA -0.260 60.981 61.300 -0.098 0.000 1.119 46 I CB 2.012 39.902 38.000 -0.183 0.000 1.261 46 I HN 0.447 nan 8.210 nan 0.000 0.448 47 S N 6.117 121.746 115.700 -0.119 0.000 3.036 47 S HA 0.139 4.609 4.470 0.000 0.000 0.301 47 S C 1.364 175.807 174.600 -0.262 0.000 1.205 47 S CA -0.545 57.571 58.200 -0.140 0.000 0.999 47 S CB -0.033 63.106 63.200 -0.102 0.000 1.337 47 S HN 0.436 nan 8.310 nan 0.000 0.515 48 K N 2.730 123.019 120.400 -0.184 0.000 2.160 48 K HA -0.153 4.167 4.320 0.000 0.000 0.206 48 K C 1.551 178.066 176.600 -0.141 0.000 1.047 48 K CA 1.312 57.508 56.287 -0.152 0.000 0.930 48 K CB -0.335 32.121 32.500 -0.073 0.000 0.720 48 K HN 0.709 nan 8.250 nan 0.000 0.450 49 D N -0.692 119.656 120.400 -0.087 0.000 2.183 49 D HA -0.141 4.499 4.640 0.000 0.000 0.203 49 D C 0.028 176.416 176.300 0.147 0.000 0.969 49 D CA 0.438 54.458 54.000 0.033 0.000 0.842 49 D CB 0.283 41.100 40.800 0.029 0.000 0.957 49 D HN 0.197 nan 8.370 nan 0.000 0.484 50 F N -0.213 119.769 119.950 0.053 0.000 2.536 50 F HA -0.249 4.278 4.527 0.000 0.000 0.299 50 F C 0.669 176.484 175.800 0.024 0.000 0.654 50 F CA 0.268 58.288 58.000 0.033 0.000 1.632 50 F CB -1.875 37.128 39.000 0.004 0.000 2.021 50 F HN -0.081 nan 8.300 nan 0.000 0.311 51 S N -0.608 115.163 115.700 0.118 0.000 2.669 51 S HA 0.691 5.161 4.470 0.000 0.000 0.270 51 S C -2.540 172.101 174.600 0.069 0.000 1.225 51 S CA -1.499 56.753 58.200 0.087 0.000 0.991 51 S CB 1.361 64.596 63.200 0.058 0.000 0.987 51 S HN -0.100 nan 8.310 nan 0.000 0.552 52 P HA 0.172 nan 4.420 nan 0.000 0.267 52 P C -0.453 176.873 177.300 0.044 0.000 1.205 52 P CA -0.232 62.901 63.100 0.055 0.000 0.765 52 P CB 0.152 31.883 31.700 0.052 0.000 0.828 53 L N 3.056 124.304 121.223 0.042 0.000 2.615 53 L HA -0.107 4.234 4.340 0.000 0.000 0.284 53 L C 1.212 178.112 176.870 0.050 0.000 1.237 53 L CA 0.416 55.279 54.840 0.039 0.000 0.905 53 L CB -0.205 41.881 42.059 0.045 0.000 1.149 53 L HN 0.433 nan 8.230 nan 0.000 0.499 54 N N 2.851 121.578 118.700 0.044 0.000 2.819 54 N HA 0.075 4.815 4.740 0.000 0.000 0.284 54 N C 0.653 176.202 175.510 0.065 0.000 1.196 54 N CA -0.263 52.815 53.050 0.048 0.000 1.114 54 N CB 0.554 39.062 38.487 0.034 0.000 1.437 54 N HN 0.445 nan 8.380 nan 0.000 0.518 55 V N 0.728 120.695 119.914 0.089 0.000 3.623 55 V HA 0.368 4.488 4.120 0.000 0.000 0.271 55 V C 1.611 177.766 176.094 0.102 0.000 1.248 55 V CA 0.430 62.809 62.300 0.132 0.000 1.156 55 V CB -0.992 30.957 31.823 0.210 0.000 0.870 55 V HN 0.521 nan 8.190 nan 0.000 0.453 56 G N 2.180 111.022 108.800 0.070 0.000 2.698 56 G HA2 -0.416 3.544 3.960 0.000 0.000 0.337 56 G HA3 -0.416 3.544 3.960 0.000 0.000 0.337 56 G C 0.800 175.734 174.900 0.057 0.000 1.196 56 G CA 1.843 46.973 45.100 0.050 0.000 0.965 56 G HN 1.829 nan 8.290 nan 0.000 0.550 57 S N -0.491 115.235 115.700 0.043 0.000 2.977 57 S HA 0.523 4.993 4.470 0.000 0.000 0.250 57 S C -0.478 174.128 174.600 0.010 0.000 1.005 57 S CA 0.883 59.106 58.200 0.038 0.000 1.081 57 S CB 1.100 64.312 63.200 0.019 0.000 1.018 57 S HN 1.092 nan 8.310 nan 0.000 0.539 58 D N 1.518 121.925 120.400 0.012 0.000 2.914 58 D HA 0.072 4.712 4.640 0.000 0.000 0.236 58 D C 0.685 176.930 176.300 -0.092 0.000 1.405 58 D CA -0.404 53.532 54.000 -0.107 0.000 0.900 58 D CB -0.478 40.253 40.800 -0.115 0.000 1.518 58 D HN 0.386 nan 8.370 nan 0.000 0.548 59 W N 2.478 123.786 121.300 0.013 0.000 2.364 59 W HA -0.124 4.536 4.660 0.000 0.000 0.281 59 W C 1.011 177.540 176.519 0.017 0.000 1.219 59 W CA 0.330 57.685 57.345 0.017 0.000 1.220 59 W CB -0.556 28.919 29.460 0.025 0.000 1.127 59 W HN 0.114 nan 8.180 nan 0.000 0.556 60 K N 1.464 121.505 120.400 -0.598 0.000 1.978 60 K HA -0.165 4.155 4.320 0.000 0.000 0.214 60 K C 2.578 179.086 176.600 -0.153 0.000 1.049 60 K CA 2.125 58.117 56.287 -0.491 0.000 0.939 60 K CB -1.149 30.963 32.500 -0.647 0.000 0.721 60 K HN 0.203 nan 8.250 nan 0.000 0.441 61 A N 1.559 124.292 122.820 -0.145 0.000 1.883 61 A HA -0.170 4.150 4.320 0.000 0.000 0.217 61 A C 2.460 180.039 177.584 -0.009 0.000 1.186 61 A CA 2.524 54.522 52.037 -0.065 0.000 0.624 61 A CB -0.827 18.136 19.000 -0.062 0.000 0.822 61 A HN 0.382 nan 8.150 nan 0.000 0.444 62 A N -0.658 122.175 122.820 0.022 0.000 1.892 62 A HA -0.144 4.176 4.320 0.000 0.000 0.218 62 A C 2.158 179.787 177.584 0.076 0.000 1.188 62 A CA 1.965 54.039 52.037 0.061 0.000 0.631 62 A CB -0.672 18.390 19.000 0.104 0.000 0.822 62 A HN 0.750 nan 8.150 nan 0.000 0.447 63 L N -0.646 120.647 121.223 0.116 0.000 2.141 63 L HA 0.011 4.351 4.340 0.000 0.000 0.209 63 L C 2.646 179.557 176.870 0.069 0.000 1.094 63 L CA 1.886 56.800 54.840 0.123 0.000 0.763 63 L CB -0.753 41.434 42.059 0.213 0.000 0.908 63 L HN 0.369 nan 8.230 nan 0.000 0.437 64 A N -0.256 122.588 122.820 0.040 0.000 1.835 64 A HA -0.076 4.244 4.320 0.000 0.000 0.215 64 A C 2.295 179.888 177.584 0.016 0.000 1.199 64 A CA 1.612 53.660 52.037 0.018 0.000 0.615 64 A CB -1.308 17.689 19.000 -0.005 0.000 0.838 64 A HN 0.486 nan 8.150 nan 0.000 0.444 65 A N -0.425 122.402 122.820 0.012 0.000 2.248 65 A HA 0.260 4.580 4.320 0.000 0.000 0.210 65 A C 1.433 179.024 177.584 0.012 0.000 1.174 65 A CA 0.923 52.966 52.037 0.009 0.000 0.750 65 A CB -0.791 18.212 19.000 0.005 0.000 0.780 65 A HN 0.531 nan 8.150 nan 0.000 0.478 66 S N -0.278 115.433 115.700 0.019 0.000 2.585 66 S HA 0.308 4.778 4.470 0.000 0.000 0.273 66 S C 1.080 175.686 174.600 0.010 0.000 1.339 66 S CA 0.519 58.729 58.200 0.016 0.000 1.028 66 S CB 0.589 63.803 63.200 0.024 0.000 0.906 66 S HN 0.706 nan 8.310 nan 0.000 0.528 67 T N 0.014 114.570 114.554 0.004 0.000 3.275 67 T HA 0.259 4.609 4.350 0.000 0.000 0.298 67 T C -0.021 174.676 174.700 -0.005 0.000 0.988 67 T CA -0.397 61.703 62.100 0.001 0.000 0.936 67 T CB -0.204 68.664 68.868 -0.001 0.000 1.159 67 T HN 0.476 nan 8.240 nan 0.000 0.519 68 T N 4.222 118.771 114.554 -0.008 0.000 2.723 68 T HA 0.331 4.682 4.350 0.000 0.000 0.297 68 T C 0.336 175.027 174.700 -0.015 0.000 0.925 68 T CA -0.650 61.438 62.100 -0.019 0.000 1.030 68 T CB 0.707 69.557 68.868 -0.031 0.000 0.905 68 T HN 0.617 nan 8.240 nan 0.000 0.502 69 K N 2.366 122.757 120.400 -0.015 0.000 2.276 69 K HA 0.219 4.539 4.320 0.000 0.000 0.259 69 K C -0.112 176.479 176.600 -0.014 0.000 1.001 69 K CA -0.473 55.809 56.287 -0.009 0.000 0.927 69 K CB 0.248 32.744 32.500 -0.007 0.000 0.969 69 K HN 0.252 nan 8.250 nan 0.000 0.490 70 T N 2.817 117.368 114.554 -0.004 0.000 2.870 70 T HA 0.106 4.456 4.350 0.000 0.000 0.300 70 T C -0.106 174.590 174.700 -0.007 0.000 0.989 70 T CA -0.509 61.590 62.100 -0.003 0.000 1.139 70 T CB 0.167 69.041 68.868 0.010 0.000 0.920 70 T HN 0.265 nan 8.240 nan 0.000 0.537 71 L N 6.779 127.992 121.223 -0.017 0.000 2.410 71 L HA 0.288 4.628 4.340 0.000 0.000 0.273 71 L C -1.776 175.089 176.870 -0.008 0.000 1.152 71 L CA -1.955 52.875 54.840 -0.017 0.000 0.855 71 L CB -0.309 41.733 42.059 -0.029 0.000 1.129 71 L HN 0.445 nan 8.230 nan 0.000 0.463 72 P HA 0.024 nan 4.420 nan 0.000 0.265 72 P C 1.176 178.452 177.300 -0.041 0.000 1.187 72 P CA -0.089 63.013 63.100 0.003 0.000 0.766 72 P CB 0.529 32.247 31.700 0.030 0.000 0.820 73 L N 1.558 122.691 121.223 -0.149 0.000 2.010 73 L HA -0.296 4.044 4.340 0.000 0.000 0.219 73 L C 1.760 178.557 176.870 -0.122 0.000 1.077 73 L CA 1.779 56.443 54.840 -0.293 0.000 0.773 73 L CB -0.639 40.764 42.059 -1.093 0.000 0.892 73 L HN 0.441 nan 8.230 nan 0.000 0.436 74 D N -0.189 120.227 120.400 0.027 0.000 2.149 74 D HA -0.193 4.447 4.640 0.000 0.000 0.198 74 D C 1.804 178.102 176.300 -0.003 0.000 0.990 74 D CA 1.301 55.324 54.000 0.038 0.000 0.839 74 D CB -0.256 40.589 40.800 0.076 0.000 0.948 74 D HN 0.398 nan 8.370 nan 0.000 0.460 75 D N -0.035 120.372 120.400 0.011 0.000 2.224 75 D HA -0.098 4.542 4.640 0.000 0.000 0.205 75 D C 2.149 178.480 176.300 0.053 0.000 0.965 75 D CA 0.139 54.155 54.000 0.027 0.000 0.852 75 D CB 0.013 40.823 40.800 0.017 0.000 0.947 75 D HN 0.166 nan 8.370 nan 0.000 0.494 76 L N 0.659 121.902 121.223 0.032 0.000 2.156 76 L HA -0.069 4.271 4.340 0.000 0.000 0.208 76 L C 1.890 178.828 176.870 0.113 0.000 1.095 76 L CA 1.124 56.027 54.840 0.105 0.000 0.770 76 L CB -0.284 41.851 42.059 0.128 0.000 0.914 76 L HN -0.150 nan 8.230 nan 0.000 0.439 77 I N -0.202 120.333 120.570 -0.059 0.000 2.193 77 I HA -0.138 4.032 4.170 0.000 0.000 0.240 77 I C 2.642 178.758 176.117 -0.002 0.000 1.084 77 I CA 1.392 62.617 61.300 -0.125 0.000 1.365 77 I CB -1.051 36.767 38.000 -0.304 0.000 1.064 77 I HN 0.234 nan 8.210 nan 0.000 0.410 78 A N -0.131 122.697 122.820 0.015 0.000 1.917 78 A HA -0.353 3.967 4.320 0.000 0.000 0.219 78 A C 2.311 179.962 177.584 0.112 0.000 1.182 78 A CA 2.550 54.615 52.037 0.047 0.000 0.633 78 A CB -1.144 17.885 19.000 0.048 0.000 0.819 78 A HN 0.596 nan 8.150 nan 0.000 0.448 79 H N -0.479 118.628 119.070 0.063 0.000 2.256 79 H HA -0.090 4.466 4.556 0.000 0.000 0.299 79 H C 1.702 177.158 175.328 0.213 0.000 1.071 79 H CA 1.979 58.100 56.048 0.121 0.000 1.280 79 H CB -0.506 29.311 29.762 0.090 0.000 1.370 79 H HN 0.235 nan 8.280 nan 0.000 0.490 80 L N 1.169 122.420 121.223 0.047 0.000 2.137 80 L HA -0.194 4.146 4.340 0.000 0.000 0.213 80 L C 2.150 178.998 176.870 -0.038 0.000 1.085 80 L CA 1.769 56.622 54.840 0.023 0.000 0.760 80 L CB -0.774 41.368 42.059 0.139 0.000 0.893 80 L HN 0.359 nan 8.230 nan 0.000 0.434 81 K N -1.078 119.311 120.400 -0.018 0.000 2.442 81 K HA -0.057 4.264 4.320 0.000 0.000 0.198 81 K C 1.334 177.883 176.600 -0.086 0.000 1.042 81 K CA 1.314 57.572 56.287 -0.048 0.000 0.958 81 K CB -0.276 32.208 32.500 -0.027 0.000 0.766 81 K HN 0.528 nan 8.250 nan 0.000 0.474 82 T N -2.376 112.123 114.554 -0.092 0.000 3.186 82 T HA 0.088 4.439 4.350 0.000 0.000 0.257 82 T C 0.468 174.960 174.700 -0.346 0.000 1.029 82 T CA -0.571 61.465 62.100 -0.108 0.000 0.916 82 T CB 0.355 69.245 68.868 0.037 0.000 1.041 82 T HN -0.083 nan 8.240 nan 0.000 0.562 83 S N 1.914 117.247 115.700 -0.612 0.000 2.580 83 S HA 0.319 4.790 4.470 0.000 0.000 0.274 83 S C -1.500 172.726 174.600 -0.623 0.000 1.329 83 S CA -1.162 56.324 58.200 -1.190 0.000 1.036 83 S CB 0.943 63.557 63.200 -0.975 0.000 0.919 83 S HN 0.126 nan 8.310 nan 0.000 0.515 84 P HA 0.168 nan 4.420 nan 0.000 0.231 84 P C -0.395 176.776 177.300 -0.216 0.000 1.168 84 P CA 0.809 63.740 63.100 -0.283 0.000 0.779 84 P CB 0.249 31.829 31.700 -0.200 0.000 0.844 85 K N -1.177 119.071 120.400 -0.253 0.000 2.433 85 K HA 0.482 4.802 4.320 0.000 0.000 0.252 85 K C -2.892 173.619 176.600 -0.149 0.000 1.015 85 K CA -2.714 53.475 56.287 -0.162 0.000 0.860 85 K CB 0.003 32.429 32.500 -0.124 0.000 1.359 85 K HN -0.318 nan 8.250 nan 0.000 0.452 86 P HA 0.081 nan 4.420 nan 0.000 0.267 86 P C -0.551 176.719 177.300 -0.050 0.000 1.205 86 P CA -0.158 62.904 63.100 -0.063 0.000 0.765 86 P CB 0.450 32.131 31.700 -0.032 0.000 0.828 87 V N 5.542 125.438 119.914 -0.030 0.000 2.539 87 V HA 0.367 4.488 4.120 0.000 0.000 0.292 87 V C 0.487 176.597 176.094 0.026 0.000 1.045 87 V CA -0.334 61.970 62.300 0.006 0.000 0.945 87 V CB 1.257 33.095 31.823 0.025 0.000 0.993 87 V HN 0.387 nan 8.190 nan 0.000 0.464 88 I N 4.877 125.466 120.570 0.033 0.000 2.439 88 I HA 0.327 4.497 4.170 0.000 0.000 0.283 88 I C -0.785 175.326 176.117 -0.010 0.000 1.023 88 I CA -0.579 60.735 61.300 0.023 0.000 1.100 88 I CB 1.766 39.795 38.000 0.048 0.000 1.238 88 I HN 0.420 nan 8.210 nan 0.000 0.445 89 L N 8.372 129.548 121.223 -0.079 0.000 2.290 89 L HA 0.400 4.740 4.340 0.000 0.000 0.284 89 L C -0.465 176.281 176.870 -0.206 0.000 1.078 89 L CA 0.039 54.776 54.840 -0.172 0.000 0.815 89 L CB 1.252 43.088 42.059 -0.372 0.000 1.162 89 L HN 0.331 nan 8.230 nan 0.000 0.435 90 V N 4.694 124.480 119.914 -0.214 0.000 2.266 90 V HA 0.207 4.328 4.120 0.000 0.000 0.271 90 V C -0.495 175.421 176.094 -0.298 0.000 1.032 90 V CA -0.684 61.430 62.300 -0.309 0.000 0.806 90 V CB 0.864 32.384 31.823 -0.505 0.000 1.052 90 V HN 0.747 nan 8.190 nan 0.000 0.449 91 D N 3.730 123.990 120.400 -0.233 0.000 2.402 91 D HA 0.084 4.724 4.640 0.000 0.000 0.235 91 D C 0.815 177.056 176.300 -0.098 0.000 1.226 91 D CA 0.089 54.005 54.000 -0.140 0.000 0.918 91 D CB 0.463 41.232 40.800 -0.052 0.000 1.043 91 D HN 0.346 nan 8.370 nan 0.000 0.506 92 N N 2.541 121.165 118.700 -0.127 0.000 2.322 92 N HA 0.017 4.757 4.740 0.000 0.000 0.216 92 N C 0.328 175.829 175.510 -0.015 0.000 1.144 92 N CA 0.085 53.079 53.050 -0.093 0.000 0.830 92 N CB 0.444 38.853 38.487 -0.130 0.000 1.034 92 N HN 0.578 nan 8.380 nan 0.000 0.484 93 T N -2.558 112.003 114.554 0.011 0.000 2.892 93 T HA 0.399 4.749 4.350 0.000 0.000 0.280 93 T C 0.982 175.718 174.700 0.060 0.000 1.004 93 T CA -0.545 61.577 62.100 0.037 0.000 0.950 93 T CB 1.414 70.306 68.868 0.041 0.000 1.309 93 T HN 0.001 nan 8.240 nan 0.000 0.592 94 S N -1.017 114.720 115.700 0.061 0.000 2.952 94 S HA 0.288 4.758 4.470 0.000 0.000 0.251 94 S C 0.434 175.068 174.600 0.058 0.000 1.021 94 S CA -0.360 57.879 58.200 0.066 0.000 1.067 94 S CB -0.327 62.911 63.200 0.063 0.000 1.002 94 S HN 0.854 nan 8.310 nan 0.000 0.574 95 S N 1.624 117.363 115.700 0.065 0.000 2.481 95 S HA 0.528 4.998 4.470 0.000 0.000 0.282 95 S C 1.369 176.012 174.600 0.071 0.000 1.243 95 S CA 0.050 58.301 58.200 0.085 0.000 1.078 95 S CB 0.572 63.846 63.200 0.123 0.000 0.916 95 S HN 0.677 nan 8.310 nan 0.000 0.495 96 A N 5.552 128.415 122.820 0.072 0.000 2.121 96 A HA 0.013 4.333 4.320 0.000 0.000 0.218 96 A C 1.625 179.280 177.584 0.119 0.000 1.154 96 A CA 0.990 53.051 52.037 0.041 0.000 0.679 96 A CB -0.732 18.293 19.000 0.041 0.000 0.795 96 A HN 1.006 nan 8.150 nan 0.000 0.458 97 Y N 0.662 120.985 120.300 0.038 0.000 2.109 97 Y HA -0.161 4.389 4.550 0.000 0.000 0.285 97 Y C 1.984 177.988 175.900 0.173 0.000 1.131 97 Y CA 1.453 59.617 58.100 0.108 0.000 1.121 97 Y CB -0.546 37.961 38.460 0.079 0.000 0.987 97 Y HN 0.260 nan 8.280 nan 0.000 0.495 98 I N 0.258 120.838 120.570 0.017 0.000 2.248 98 I HA -0.371 3.799 4.170 0.000 0.000 0.248 98 I C 2.542 178.710 176.117 0.084 0.000 1.107 98 I CA 1.382 62.653 61.300 -0.048 0.000 1.373 98 I CB -0.800 37.212 38.000 0.020 0.000 1.055 98 I HN 0.334 nan 8.210 nan 0.000 0.418 99 A N 0.791 123.536 122.820 -0.125 0.000 2.070 99 A HA -0.122 4.198 4.320 0.000 0.000 0.220 99 A C 2.349 179.775 177.584 -0.263 0.000 1.159 99 A CA 1.697 53.369 52.037 -0.608 0.000 0.656 99 A CB -1.166 17.490 19.000 -0.574 0.000 0.800 99 A HN 0.494 nan 8.150 nan 0.000 0.453 100 G N -2.058 106.760 108.800 0.031 0.000 2.534 100 G HA2 0.015 3.975 3.960 0.000 0.000 0.217 100 G HA3 0.015 3.975 3.960 0.000 0.000 0.217 100 G C 0.910 175.842 174.900 0.053 0.000 1.128 100 G CA 0.672 45.798 45.100 0.044 0.000 0.784 100 G HN 0.455 nan 8.290 nan 0.000 0.542 101 F N -1.051 118.941 119.950 0.071 0.000 2.695 101 F HA 0.355 4.883 4.527 0.000 0.000 0.303 101 F C 1.921 178.003 175.800 0.469 0.000 1.091 101 F CA -1.275 56.840 58.000 0.192 0.000 1.300 101 F CB -0.271 38.858 39.000 0.215 0.000 1.071 101 F HN 0.134 nan 8.300 nan 0.000 0.578 102 Y N 0.931 121.415 120.300 0.307 0.000 2.040 102 Y HA -0.401 4.149 4.550 0.000 0.000 0.275 102 Y C 2.909 178.911 175.900 0.171 0.000 1.171 102 Y CA 1.752 59.967 58.100 0.191 0.000 1.123 102 Y CB -0.704 37.731 38.460 -0.041 0.000 0.963 102 Y HN 0.140 nan 8.280 nan 0.000 0.493 103 T N -1.476 113.217 114.554 0.231 0.000 2.849 103 T HA -0.235 4.116 4.350 0.000 0.000 0.270 103 T C 1.623 176.368 174.700 0.075 0.000 1.066 103 T CA 1.603 63.764 62.100 0.101 0.000 1.130 103 T CB -0.299 68.587 68.868 0.031 0.000 0.864 103 T HN 0.299 nan 8.240 nan 0.000 0.481 104 K N -0.215 120.234 120.400 0.082 0.000 2.062 104 K HA 0.043 4.364 4.320 0.000 0.000 0.205 104 K C 1.870 178.467 176.600 -0.005 0.000 1.051 104 K CA 0.828 57.104 56.287 -0.017 0.000 0.941 104 K CB -0.299 32.136 32.500 -0.109 0.000 0.719 104 K HN 0.374 nan 8.250 nan 0.000 0.440 105 F N 0.929 120.912 119.950 0.055 0.000 2.046 105 F HA -0.264 4.263 4.527 0.000 0.000 0.297 105 F C 2.337 178.125 175.800 -0.021 0.000 1.123 105 F CA 1.292 59.304 58.000 0.020 0.000 1.199 105 F CB -0.712 38.286 39.000 -0.004 0.000 0.972 105 F HN -0.193 nan 8.300 nan 0.000 0.474 106 V N 0.195 120.223 119.914 0.190 0.000 2.220 106 V HA -0.380 3.740 4.120 0.000 0.000 0.250 106 V C 2.091 178.190 176.094 0.009 0.000 1.056 106 V CA 2.365 64.703 62.300 0.063 0.000 1.016 106 V CB -0.790 31.056 31.823 0.039 0.000 0.639 106 V HN 0.342 nan 8.190 nan 0.000 0.446 107 E N 0.016 120.215 120.200 -0.000 0.000 2.393 107 E HA -0.190 4.161 4.350 0.000 0.000 0.201 107 E C 1.094 177.668 176.600 -0.043 0.000 1.025 107 E CA 0.775 57.154 56.400 -0.035 0.000 0.856 107 E CB -0.182 29.494 29.700 -0.039 0.000 0.771 107 E HN 0.578 nan 8.360 nan 0.000 0.526 108 N N -0.487 118.196 118.700 -0.029 0.000 2.321 108 N HA 0.056 4.796 4.740 0.000 0.000 0.242 108 N C 0.520 176.010 175.510 -0.033 0.000 1.141 108 N CA 0.634 53.661 53.050 -0.038 0.000 0.864 108 N CB 1.427 39.886 38.487 -0.046 0.000 1.100 108 N HN 0.210 nan 8.380 nan 0.000 0.510 109 G N 1.028 109.801 108.800 -0.045 0.000 2.162 109 G HA2 -0.277 3.683 3.960 0.000 0.000 0.260 109 G HA3 -0.277 3.683 3.960 0.000 0.000 0.260 109 G C 0.106 174.988 174.900 -0.031 0.000 0.976 109 G CA -0.098 44.965 45.100 -0.061 0.000 0.655 109 G HN 0.366 nan 8.290 nan 0.000 0.533 110 I N 1.845 122.429 120.570 0.023 0.000 2.331 110 I HA 0.367 4.537 4.170 0.000 0.000 0.292 110 I C 0.704 176.851 176.117 0.050 0.000 0.998 110 I CA -0.449 60.892 61.300 0.069 0.000 1.267 110 I CB 1.550 39.666 38.000 0.194 0.000 1.386 110 I HN 0.061 nan 8.210 nan 0.000 0.476 111 S N 6.550 122.274 115.700 0.040 0.000 2.652 111 S HA 0.639 5.109 4.470 0.000 0.000 0.270 111 S C -0.190 174.401 174.600 -0.015 0.000 1.243 111 S CA -0.411 57.824 58.200 0.060 0.000 0.999 111 S CB 1.168 64.465 63.200 0.162 0.000 0.973 111 S HN 0.346 nan 8.310 nan 0.000 0.544 112 I N 0.967 121.532 120.570 -0.009 0.000 2.619 112 I HA 0.636 4.806 4.170 0.000 0.000 0.292 112 I C -0.591 175.532 176.117 0.010 0.000 1.100 112 I CA -0.745 60.485 61.300 -0.116 0.000 1.043 112 I CB 2.015 39.818 38.000 -0.329 0.000 1.239 112 I HN 0.640 nan 8.210 nan 0.000 0.420 113 A N 3.596 126.396 122.820 -0.034 0.000 2.374 113 A HA 0.900 5.221 4.320 0.000 0.000 0.305 113 A C -0.629 176.943 177.584 -0.019 0.000 1.053 113 A CA -0.551 51.505 52.037 0.031 0.000 0.726 113 A CB 2.016 21.019 19.000 0.005 0.000 1.229 113 A HN 0.674 nan 8.150 nan 0.000 0.431 114 T N 2.142 116.733 114.554 0.061 0.000 2.827 114 T HA 0.637 4.988 4.350 0.000 0.000 0.328 114 T C -2.814 171.953 174.700 0.112 0.000 1.598 114 T CA -0.488 61.653 62.100 0.069 0.000 1.043 114 T CB 2.032 71.008 68.868 0.179 0.000 1.447 114 T HN 0.315 nan 8.240 nan 0.000 0.491 115 P HA 0.202 nan 4.420 nan 0.000 0.275 115 P C -0.005 177.386 177.300 0.151 0.000 1.310 115 P CA -0.201 62.957 63.100 0.097 0.000 0.904 115 P CB 0.100 31.838 31.700 0.063 0.000 1.381 116 N N 1.834 120.660 118.700 0.211 0.000 2.427 116 N HA -0.010 4.730 4.740 0.000 0.000 0.269 116 N C 0.862 176.577 175.510 0.341 0.000 1.235 116 N CA 0.442 53.636 53.050 0.240 0.000 0.934 116 N CB 0.534 39.177 38.487 0.260 0.000 1.121 116 N HN -0.004 nan 8.380 nan 0.000 0.480 117 K N 2.805 123.355 120.400 0.250 0.000 2.366 117 K HA -0.025 4.295 4.320 0.000 0.000 0.198 117 K C 1.489 178.239 176.600 0.250 0.000 1.044 117 K CA 0.372 56.834 56.287 0.291 0.000 0.973 117 K CB 0.319 32.929 32.500 0.183 0.000 0.767 117 K HN 0.448 nan 8.250 nan 0.000 0.475 118 K N 1.050 121.520 120.400 0.116 0.000 1.990 118 K HA -0.228 4.093 4.320 0.000 0.000 0.225 118 K C 2.210 178.752 176.600 -0.096 0.000 1.053 118 K CA 1.956 58.240 56.287 -0.006 0.000 0.982 118 K CB -0.800 31.654 32.500 -0.077 0.000 0.734 118 K HN 0.156 nan 8.250 nan 0.000 0.448 119 A N 0.800 123.406 122.820 -0.356 0.000 1.948 119 A HA -0.162 4.158 4.320 0.000 0.000 0.220 119 A C 2.144 179.499 177.584 -0.381 0.000 1.177 119 A CA 1.737 53.453 52.037 -0.535 0.000 0.636 119 A CB -0.869 17.518 19.000 -1.022 0.000 0.815 119 A HN 0.328 nan 8.150 nan 0.000 0.449 120 F N 0.429 120.420 119.950 0.068 0.000 2.558 120 F HA 0.026 4.553 4.527 0.000 0.000 0.298 120 F C 1.755 177.723 175.800 0.280 0.000 1.119 120 F CA 1.005 59.146 58.000 0.235 0.000 1.451 120 F CB 0.124 39.213 39.000 0.148 0.000 1.091 120 F HN 0.246 nan 8.300 nan 0.000 0.563 121 S N -1.110 114.749 115.700 0.264 0.000 2.592 121 S HA 0.399 4.869 4.470 0.000 0.000 0.243 121 S C 0.075 174.720 174.600 0.077 0.000 1.160 121 S CA -0.242 58.049 58.200 0.152 0.000 1.145 121 S CB -0.447 62.833 63.200 0.133 0.000 0.909 121 S HN 0.132 nan 8.310 nan 0.000 0.487 122 S N 0.569 116.310 115.700 0.069 0.000 2.894 122 S HA 0.529 4.999 4.470 0.000 0.000 0.298 122 S C -0.406 174.217 174.600 0.038 0.000 1.054 122 S CA -0.751 57.466 58.200 0.029 0.000 0.903 122 S CB -0.050 63.150 63.200 0.000 0.000 1.356 122 S HN 0.553 nan 8.310 nan 0.000 0.626 123 D N 0.083 120.499 120.400 0.026 0.000 2.474 123 D HA -0.097 4.543 4.640 0.000 0.000 0.232 123 D C 1.023 177.366 176.300 0.071 0.000 1.177 123 D CA -0.310 53.710 54.000 0.033 0.000 0.876 123 D CB 0.520 41.334 40.800 0.024 0.000 1.208 123 D HN 0.399 nan 8.370 nan 0.000 0.464 124 L N 2.783 124.041 121.223 0.058 0.000 2.131 124 L HA -0.102 4.238 4.340 0.000 0.000 0.210 124 L C 2.521 179.493 176.870 0.171 0.000 1.092 124 L CA 2.123 57.019 54.840 0.093 0.000 0.759 124 L CB -0.606 41.473 42.059 0.033 0.000 0.903 124 L HN 0.675 nan 8.230 nan 0.000 0.435 125 A N -2.150 120.738 122.820 0.113 0.000 2.014 125 A HA -0.124 4.196 4.320 0.000 0.000 0.218 125 A C 2.239 179.886 177.584 0.104 0.000 1.163 125 A CA 1.870 53.971 52.037 0.105 0.000 0.652 125 A CB -0.783 18.254 19.000 0.062 0.000 0.808 125 A HN 0.445 nan 8.150 nan 0.000 0.449 126 T N -1.388 113.222 114.554 0.095 0.000 2.942 126 T HA -0.105 4.245 4.350 0.000 0.000 0.265 126 T C 1.555 176.304 174.700 0.080 0.000 1.062 126 T CA 0.867 62.998 62.100 0.051 0.000 1.139 126 T CB -0.239 68.631 68.868 0.004 0.000 0.883 126 T HN 0.747 nan 8.240 nan 0.000 0.468 127 W N 2.576 123.864 121.300 -0.021 0.000 2.407 127 W HA -0.038 4.622 4.660 0.000 0.000 0.305 127 W C 1.481 178.025 176.519 0.042 0.000 1.196 127 W CA 0.784 58.132 57.345 0.004 0.000 1.311 127 W CB -0.257 29.218 29.460 0.025 0.000 1.135 127 W HN 0.072 nan 8.180 nan 0.000 0.514 128 K N 0.868 121.446 120.400 0.298 0.000 2.218 128 K HA -0.168 4.152 4.320 0.000 0.000 0.205 128 K C 2.124 178.795 176.600 0.119 0.000 1.046 128 K CA 1.483 57.897 56.287 0.212 0.000 0.933 128 K CB -0.880 31.743 32.500 0.206 0.000 0.728 128 K HN 0.221 nan 8.250 nan 0.000 0.454 129 A N 1.540 124.397 122.820 0.063 0.000 2.070 129 A HA -0.139 4.181 4.320 0.000 0.000 0.220 129 A C 2.053 179.640 177.584 0.006 0.000 1.159 129 A CA 0.911 52.969 52.037 0.035 0.000 0.656 129 A CB -0.457 18.547 19.000 0.008 0.000 0.800 129 A HN 0.277 nan 8.150 nan 0.000 0.453 130 L N -1.242 119.924 121.223 -0.095 0.000 2.349 130 L HA -0.006 4.334 4.340 0.000 0.000 0.220 130 L C 1.152 178.040 176.870 0.030 0.000 1.130 130 L CA 1.054 55.805 54.840 -0.149 0.000 0.791 130 L CB -0.673 41.081 42.059 -0.508 0.000 0.918 130 L HN 0.451 nan 8.230 nan 0.000 0.444 131 F N 0.670 120.561 119.950 -0.098 0.000 2.651 131 F HA 0.043 4.571 4.527 0.000 0.000 0.367 131 F C 1.170 176.949 175.800 -0.036 0.000 1.225 131 F CA -0.320 57.654 58.000 -0.044 0.000 1.310 131 F CB -0.030 38.963 39.000 -0.012 0.000 1.724 131 F HN 0.330 nan 8.300 nan 0.000 0.662 132 S N 0.403 116.169 115.700 0.110 0.000 2.840 132 S HA -0.124 4.346 4.470 0.000 0.000 0.235 132 S C 1.473 176.017 174.600 -0.093 0.000 0.968 132 S CA -0.127 58.054 58.200 -0.032 0.000 1.026 132 S CB -0.773 62.415 63.200 -0.021 0.000 0.788 132 S HN 0.763 nan 8.310 nan 0.000 0.487 133 N N 1.772 120.376 118.700 -0.160 0.000 2.588 133 N HA -0.160 4.580 4.740 0.000 0.000 0.190 133 N C 0.071 175.454 175.510 -0.212 0.000 1.094 133 N CA 0.481 53.426 53.050 -0.174 0.000 0.921 133 N CB -0.461 37.829 38.487 -0.329 0.000 0.959 133 N HN 0.525 nan 8.380 nan 0.000 0.448 134 K N 1.307 121.566 120.400 -0.234 0.000 2.440 134 K HA 0.011 4.331 4.320 0.000 0.000 0.270 134 K C -1.245 175.268 176.600 -0.144 0.000 0.980 134 K CA -0.903 55.274 56.287 -0.183 0.000 0.953 134 K CB 0.524 32.929 32.500 -0.160 0.000 0.925 134 K HN 0.088 nan 8.250 nan 0.000 0.497 135 P HA -0.108 nan 4.420 nan 0.000 0.226 135 P C 0.948 178.183 177.300 -0.109 0.000 1.161 135 P CA 1.149 64.188 63.100 -0.101 0.000 0.804 135 P CB 0.141 31.795 31.700 -0.076 0.000 0.829 136 T N -2.779 111.712 114.554 -0.105 0.000 3.129 136 T HA 0.047 4.397 4.350 0.000 0.000 0.251 136 T C 0.660 175.293 174.700 -0.112 0.000 1.117 136 T CA -0.510 61.532 62.100 -0.098 0.000 1.034 136 T CB -1.079 67.742 68.868 -0.078 0.000 0.968 136 T HN 0.291 nan 8.240 nan 0.000 0.526 137 N N 0.024 118.640 118.700 -0.141 0.000 2.370 137 N HA 0.580 5.320 4.740 0.000 0.000 0.303 137 N C 0.310 175.674 175.510 -0.244 0.000 1.103 137 N CA -1.235 51.727 53.050 -0.146 0.000 0.848 137 N CB 1.738 40.160 38.487 -0.107 0.000 1.235 137 N HN 0.131 nan 8.380 nan 0.000 0.496 138 G N 0.342 109.024 108.800 -0.196 0.000 2.621 138 G HA2 0.343 4.304 3.960 0.000 0.000 0.271 138 G HA3 0.343 4.304 3.960 0.000 0.000 0.271 138 G C -0.581 174.159 174.900 -0.266 0.000 1.236 138 G CA -0.676 44.258 45.100 -0.277 0.000 0.958 138 G HN 0.471 nan 8.290 nan 0.000 0.512 139 F N -1.585 118.408 119.950 0.071 0.000 2.378 139 F HA 0.499 5.027 4.527 0.000 0.000 0.319 139 F C 0.462 176.374 175.800 0.187 0.000 1.155 139 F CA -0.524 57.572 58.000 0.161 0.000 1.157 139 F CB 1.527 40.670 39.000 0.239 0.000 1.252 139 F HN 0.073 nan 8.300 nan 0.000 0.550 140 V N 1.883 122.098 119.914 0.502 0.000 2.447 140 V HA 0.337 4.457 4.120 0.000 0.000 0.292 140 V C -1.341 175.048 176.094 0.491 0.000 1.021 140 V CA -0.841 61.694 62.300 0.391 0.000 0.850 140 V CB 0.930 32.900 31.823 0.245 0.000 1.005 140 V HN 0.497 nan 8.190 nan 0.000 0.426 141 Y N 4.083 124.487 120.300 0.174 0.000 2.446 141 Y HA 0.657 5.207 4.550 0.000 0.000 0.345 141 Y C 0.666 176.634 175.900 0.112 0.000 0.984 141 Y CA -1.174 57.006 58.100 0.133 0.000 1.058 141 Y CB 1.857 40.344 38.460 0.046 0.000 1.220 141 Y HN 0.793 nan 8.280 nan 0.000 0.455 142 H N 0.950 119.943 119.070 -0.129 0.000 3.038 142 H HA 0.281 4.837 4.556 0.000 0.000 0.223 142 H C 0.422 175.639 175.328 -0.185 0.000 1.400 142 H CA -0.259 55.615 56.048 -0.289 0.000 1.153 142 H CB -0.011 29.142 29.762 -1.015 0.000 2.234 142 H HN 0.630 nan 8.280 nan 0.000 0.541 143 E N 2.432 122.511 120.200 -0.201 0.000 2.038 143 E HA -0.079 4.271 4.350 0.000 0.000 0.195 143 E C 2.201 178.755 176.600 -0.075 0.000 1.000 143 E CA 2.117 58.420 56.400 -0.160 0.000 0.803 143 E CB -0.312 29.361 29.700 -0.046 0.000 0.750 143 E HN 0.564 nan 8.360 nan 0.000 0.448 144 A N -0.467 122.345 122.820 -0.013 0.000 2.272 144 A HA -0.146 4.174 4.320 0.000 0.000 0.213 144 A C 2.213 179.816 177.584 0.032 0.000 1.183 144 A CA 1.748 53.798 52.037 0.022 0.000 0.719 144 A CB -0.927 18.099 19.000 0.043 0.000 0.771 144 A HN 0.329 nan 8.150 nan 0.000 0.484 145 T N -1.272 113.286 114.554 0.007 0.000 3.023 145 T HA 0.139 4.489 4.350 0.000 0.000 0.266 145 T C 0.205 174.934 174.700 0.050 0.000 1.093 145 T CA 1.309 63.438 62.100 0.048 0.000 1.129 145 T CB -0.167 68.729 68.868 0.048 0.000 0.899 145 T HN 0.069 nan 8.240 nan 0.000 0.491 146 V N 0.663 120.588 119.914 0.019 0.000 2.516 146 V HA 0.598 4.718 4.120 0.000 0.000 0.271 146 V C 0.457 176.608 176.094 0.096 0.000 0.992 146 V CA -0.257 62.068 62.300 0.042 0.000 0.857 146 V CB 0.755 32.566 31.823 -0.020 0.000 1.047 146 V HN 0.376 nan 8.190 nan 0.000 0.455 147 G N 3.646 112.523 108.800 0.128 0.000 2.207 147 G HA2 0.183 4.144 3.960 0.000 0.000 0.216 147 G HA3 0.183 4.144 3.960 0.000 0.000 0.216 147 G C 0.744 175.682 174.900 0.064 0.000 1.053 147 G CA 0.487 45.657 45.100 0.117 0.000 0.764 147 G HN 2.160 nan 8.290 nan 0.000 0.495 148 A N -1.242 121.612 122.820 0.057 0.000 5.149 148 A HA 0.077 4.397 4.320 0.000 0.000 0.344 148 A C 2.618 180.222 177.584 0.032 0.000 1.715 148 A CA 3.068 55.131 52.037 0.043 0.000 0.700 148 A CB -1.174 17.847 19.000 0.034 0.000 1.461 148 A HN 2.349 nan 8.150 nan 0.000 0.399 149 G N -1.111 107.704 108.800 0.025 0.000 3.324 149 G HA2 0.511 4.471 3.960 0.000 0.000 0.251 149 G HA3 0.511 4.471 3.960 0.000 0.000 0.251 149 G C 0.339 175.245 174.900 0.010 0.000 1.072 149 G CA 0.307 45.418 45.100 0.019 0.000 0.787 149 G HN 0.671 nan 8.290 nan 0.000 0.537 150 L N 1.767 122.997 121.223 0.012 0.000 2.485 150 L HA 0.189 4.529 4.340 0.000 0.000 0.275 150 L C -1.324 175.549 176.870 0.006 0.000 1.207 150 L CA -1.315 53.526 54.840 0.003 0.000 0.855 150 L CB 0.591 42.655 42.059 0.008 0.000 1.114 150 L HN -0.018 nan 8.230 nan 0.000 0.485 151 P HA 0.034 nan 4.420 nan 0.000 0.237 151 P C 0.575 177.904 177.300 0.049 0.000 1.701 151 P CA 0.505 63.608 63.100 0.004 0.000 0.955 151 P CB 0.067 31.741 31.700 -0.043 0.000 1.937 152 I N 0.053 120.660 120.570 0.062 0.000 2.594 152 I HA -0.046 4.124 4.170 0.000 0.000 0.237 152 I C 2.542 178.721 176.117 0.105 0.000 1.071 152 I CA 0.349 61.715 61.300 0.110 0.000 1.427 152 I CB -0.247 37.811 38.000 0.096 0.000 1.218 152 I HN -0.074 nan 8.210 nan 0.000 0.444 153 I N 0.974 121.550 120.570 0.009 0.000 2.361 153 I HA -0.270 3.900 4.170 0.000 0.000 0.251 153 I C 2.581 178.672 176.117 -0.043 0.000 1.133 153 I CA 1.623 62.889 61.300 -0.057 0.000 1.413 153 I CB -0.320 37.543 38.000 -0.229 0.000 1.073 153 I HN 0.328 nan 8.210 nan 0.000 0.424 154 S N 0.829 116.524 115.700 -0.008 0.000 2.387 154 S HA -0.189 4.281 4.470 0.000 0.000 0.226 154 S C 1.915 176.565 174.600 0.083 0.000 1.026 154 S CA 0.670 58.880 58.200 0.017 0.000 0.972 154 S CB -0.848 62.381 63.200 0.047 0.000 0.814 154 S HN 0.455 nan 8.310 nan 0.000 0.477 155 F N 2.379 122.315 119.950 -0.024 0.000 2.293 155 F HA 0.212 4.739 4.527 0.000 0.000 0.300 155 F C 1.665 177.462 175.800 -0.006 0.000 1.086 155 F CA 0.479 58.471 58.000 -0.013 0.000 1.375 155 F CB -0.381 38.603 39.000 -0.026 0.000 1.045 155 F HN 0.119 nan 8.300 nan 0.000 0.516 156 L N -0.338 120.800 121.223 -0.141 0.000 2.068 156 L HA -0.093 4.247 4.340 0.000 0.000 0.204 156 L C 2.680 179.457 176.870 -0.156 0.000 1.076 156 L CA 0.617 55.327 54.840 -0.216 0.000 0.753 156 L CB -0.593 41.423 42.059 -0.071 0.000 0.910 156 L HN -0.119 nan 8.230 nan 0.000 0.439 157 R N 0.184 120.632 120.500 -0.087 0.000 2.105 157 R HA -0.209 4.132 4.340 0.000 0.000 0.239 157 R C 1.962 178.222 176.300 -0.067 0.000 1.135 157 R CA 1.371 57.433 56.100 -0.064 0.000 0.967 157 R CB -0.514 29.746 30.300 -0.067 0.000 0.861 157 R HN 0.516 nan 8.270 nan 0.000 0.442 158 E N 1.067 121.221 120.200 -0.078 0.000 2.001 158 E HA -0.150 4.200 4.350 0.000 0.000 0.193 158 E C 2.177 178.724 176.600 -0.089 0.000 0.994 158 E CA 1.366 57.733 56.400 -0.054 0.000 0.815 158 E CB -0.131 29.569 29.700 0.001 0.000 0.770 158 E HN 0.353 nan 8.360 nan 0.000 0.453 159 I N -0.650 119.799 120.570 -0.201 0.000 2.151 159 I HA -0.279 3.891 4.170 0.000 0.000 0.243 159 I C 2.408 178.468 176.117 -0.096 0.000 1.080 159 I CA 1.422 62.624 61.300 -0.163 0.000 1.339 159 I CB -0.602 37.224 38.000 -0.290 0.000 1.039 159 I HN 0.136 nan 8.210 nan 0.000 0.409 160 I N 0.977 121.482 120.570 -0.108 0.000 2.151 160 I HA -0.353 3.818 4.170 0.000 0.000 0.243 160 I C 2.980 179.075 176.117 -0.037 0.000 1.080 160 I CA 2.301 63.565 61.300 -0.061 0.000 1.339 160 I CB -0.516 37.452 38.000 -0.052 0.000 1.039 160 I HN 0.485 nan 8.210 nan 0.000 0.409 161 Q N 0.298 120.078 119.800 -0.033 0.000 2.124 161 Q HA -0.202 4.139 4.340 0.000 0.000 0.202 161 Q C 2.068 178.062 176.000 -0.010 0.000 0.977 161 Q CA 2.042 57.837 55.803 -0.014 0.000 0.850 161 Q CB -0.020 28.714 28.738 -0.006 0.000 0.901 161 Q HN 0.400 nan 8.270 nan 0.000 0.429 162 T N -1.062 113.483 114.554 -0.015 0.000 2.759 162 T HA -0.092 4.258 4.350 0.000 0.000 0.269 162 T C 1.113 175.807 174.700 -0.010 0.000 1.042 162 T CA 1.554 63.649 62.100 -0.008 0.000 1.140 162 T CB -0.242 68.622 68.868 -0.007 0.000 0.864 162 T HN 0.697 nan 8.240 nan 0.000 0.455 163 G N 0.272 109.062 108.800 -0.016 0.000 2.370 163 G HA2 -0.101 3.859 3.960 0.000 0.000 0.174 163 G HA3 -0.101 3.859 3.960 0.000 0.000 0.174 163 G C -0.173 174.716 174.900 -0.018 0.000 1.002 163 G CA -0.043 45.048 45.100 -0.015 0.000 0.730 163 G HN 0.451 nan 8.290 nan 0.000 0.497 164 D N 1.002 121.389 120.400 -0.020 0.000 2.371 164 D HA 0.514 5.154 4.640 0.000 0.000 0.242 164 D C 0.126 176.420 176.300 -0.011 0.000 1.218 164 D CA 0.284 54.277 54.000 -0.013 0.000 0.945 164 D CB 0.650 41.453 40.800 0.005 0.000 1.137 164 D HN 0.379 nan 8.370 nan 0.000 0.464 165 E N 0.352 120.553 120.200 0.001 0.000 2.260 165 E HA 0.281 4.631 4.350 0.000 0.000 0.266 165 E C -0.977 175.630 176.600 0.012 0.000 0.887 165 E CA -0.814 55.586 56.400 -0.000 0.000 0.777 165 E CB 2.518 32.217 29.700 -0.002 0.000 1.205 165 E HN 0.173 nan 8.360 nan 0.000 0.414 166 V N 3.334 123.250 119.914 0.004 0.000 2.715 166 V HA 0.020 4.140 4.120 0.000 0.000 0.299 166 V C 0.372 176.475 176.094 0.013 0.000 1.054 166 V CA 0.956 63.264 62.300 0.013 0.000 1.077 166 V CB 1.041 32.864 31.823 0.001 0.000 0.972 166 V HN 0.799 nan 8.190 nan 0.000 0.484 167 E N 3.979 124.193 120.200 0.024 0.000 2.280 167 E HA 0.290 4.640 4.350 0.000 0.000 0.197 167 E C -0.284 176.324 176.600 0.014 0.000 0.913 167 E CA -0.003 56.407 56.400 0.016 0.000 0.995 167 E CB 0.546 30.260 29.700 0.023 0.000 0.991 167 E HN 0.624 nan 8.360 nan 0.000 0.484 168 K N 1.052 121.468 120.400 0.027 0.000 2.482 168 K HA 0.528 4.848 4.320 0.000 0.000 0.251 168 K C -1.188 175.443 176.600 0.053 0.000 0.936 168 K CA -0.263 56.042 56.287 0.030 0.000 0.791 168 K CB 2.635 35.152 32.500 0.029 0.000 1.213 168 K HN -0.040 nan 8.250 nan 0.000 0.428 169 I N 3.021 123.628 120.570 0.063 0.000 2.466 169 I HA 0.225 4.395 4.170 0.000 0.000 0.289 169 I C -0.692 175.515 176.117 0.149 0.000 1.026 169 I CA -0.554 60.812 61.300 0.110 0.000 1.078 169 I CB 2.000 40.066 38.000 0.111 0.000 1.249 169 I HN 0.695 nan 8.210 nan 0.000 0.429 170 E N 5.325 125.641 120.200 0.193 0.000 2.331 170 E HA 0.856 5.206 4.350 0.000 0.000 0.275 170 E C -0.962 175.779 176.600 0.235 0.000 0.895 170 E CA -0.863 55.673 56.400 0.227 0.000 0.753 170 E CB 2.827 32.674 29.700 0.246 0.000 1.216 170 E HN 0.664 nan 8.360 nan 0.000 0.434 171 G N 1.505 110.260 108.800 -0.075 0.000 2.490 171 G HA2 0.463 4.423 3.960 0.000 0.000 0.308 171 G HA3 0.463 4.423 3.960 0.000 0.000 0.308 171 G C -1.570 172.710 174.900 -1.034 0.000 1.286 171 G CA -0.992 43.733 45.100 -0.624 0.000 0.825 171 G HN 0.486 nan 8.290 nan 0.000 0.479 172 I N 1.034 120.920 120.570 -1.140 0.000 2.382 172 I HA 0.340 4.510 4.170 0.000 0.000 0.285 172 I C -0.489 175.234 176.117 -0.656 0.000 1.007 172 I CA -0.432 60.416 61.300 -0.754 0.000 1.142 172 I CB 1.332 38.984 38.000 -0.580 0.000 1.289 172 I HN 0.403 nan 8.210 nan 0.000 0.453 173 F N 2.612 122.548 119.950 -0.024 0.000 2.678 173 F HA 0.226 4.754 4.527 0.000 0.000 0.305 173 F C 1.162 176.995 175.800 0.054 0.000 1.090 173 F CA -0.181 57.828 58.000 0.016 0.000 1.272 173 F CB 0.479 39.499 39.000 0.033 0.000 1.060 173 F HN 0.322 nan 8.300 nan 0.000 0.576 174 S N 0.130 115.952 115.700 0.203 0.000 2.498 174 S HA 0.532 5.002 4.470 0.000 0.000 0.317 174 S C 1.126 175.800 174.600 0.123 0.000 1.090 174 S CA -0.271 58.038 58.200 0.182 0.000 1.089 174 S CB 1.094 64.432 63.200 0.229 0.000 0.997 174 S HN 0.316 nan 8.310 nan 0.000 0.470 175 G N 3.442 112.293 108.800 0.085 0.000 2.511 175 G HA2 -0.197 3.763 3.960 0.000 0.000 0.216 175 G HA3 -0.197 3.763 3.960 0.000 0.000 0.216 175 G C 1.299 176.244 174.900 0.075 0.000 1.218 175 G CA 1.725 46.848 45.100 0.039 0.000 0.788 175 G HN 0.712 nan 8.290 nan 0.000 0.560 176 T N 1.628 116.234 114.554 0.088 0.000 2.597 176 T HA -0.170 4.180 4.350 0.000 0.000 0.267 176 T C 2.427 177.248 174.700 0.202 0.000 1.053 176 T CA 1.481 63.667 62.100 0.143 0.000 1.165 176 T CB -0.443 68.502 68.868 0.128 0.000 0.863 176 T HN 0.154 nan 8.240 nan 0.000 0.427 177 L N 0.757 122.096 121.223 0.194 0.000 2.079 177 L HA -0.152 4.188 4.340 0.000 0.000 0.210 177 L C 2.905 180.008 176.870 0.388 0.000 1.081 177 L CA 1.353 56.358 54.840 0.275 0.000 0.752 177 L CB -0.692 41.511 42.059 0.239 0.000 0.896 177 L HN 0.313 nan 8.230 nan 0.000 0.433 178 S N -0.766 115.090 115.700 0.259 0.000 2.348 178 S HA -0.261 4.210 4.470 0.000 0.000 0.221 178 S C 2.077 176.800 174.600 0.204 0.000 1.033 178 S CA 1.223 59.546 58.200 0.204 0.000 1.010 178 S CB -0.413 62.834 63.200 0.079 0.000 0.891 178 S HN 0.469 nan 8.310 nan 0.000 0.442 179 Y N 2.125 122.469 120.300 0.073 0.000 2.081 179 Y HA -0.185 4.365 4.550 0.000 0.000 0.280 179 Y C 1.937 177.885 175.900 0.080 0.000 1.163 179 Y CA 2.029 60.158 58.100 0.047 0.000 1.135 179 Y CB -0.729 37.733 38.460 0.003 0.000 0.970 179 Y HN 0.324 nan 8.280 nan 0.000 0.498 180 I N -0.842 119.737 120.570 0.016 0.000 2.118 180 I HA -0.377 3.793 4.170 0.000 0.000 0.241 180 I C 2.071 178.078 176.117 -0.184 0.000 1.070 180 I CA 1.897 63.082 61.300 -0.193 0.000 1.327 180 I CB -0.601 37.274 38.000 -0.210 0.000 1.034 180 I HN 0.158 nan 8.210 nan 0.000 0.405 181 F N 0.727 120.733 119.950 0.092 0.000 2.407 181 F HA -0.101 4.426 4.527 0.000 0.000 0.299 181 F C 2.261 178.113 175.800 0.087 0.000 1.097 181 F CA 0.864 58.977 58.000 0.187 0.000 1.422 181 F CB -0.461 38.663 39.000 0.208 0.000 1.067 181 F HN 0.124 nan 8.300 nan 0.000 0.539 182 N N -0.052 118.716 118.700 0.113 0.000 2.354 182 N HA -0.098 4.642 4.740 0.000 0.000 0.179 182 N C 1.621 177.096 175.510 -0.059 0.000 1.021 182 N CA 0.848 53.914 53.050 0.027 0.000 0.887 182 N CB -0.130 38.353 38.487 -0.007 0.000 0.974 182 N HN 0.320 nan 8.380 nan 0.000 0.437 183 E N -0.391 119.700 120.200 -0.181 0.000 2.250 183 E HA 0.001 4.351 4.350 0.000 0.000 0.192 183 E C 1.348 177.942 176.600 -0.009 0.000 0.986 183 E CA 0.119 56.406 56.400 -0.188 0.000 0.849 183 E CB -0.072 29.364 29.700 -0.441 0.000 0.797 183 E HN 0.246 nan 8.360 nan 0.000 0.482 184 F N 1.520 121.385 119.950 -0.141 0.000 2.123 184 F HA 0.120 4.648 4.527 0.000 0.000 0.289 184 F C 1.151 176.968 175.800 0.027 0.000 1.099 184 F CA 0.643 58.605 58.000 -0.064 0.000 1.234 184 F CB 0.094 39.037 39.000 -0.094 0.000 1.034 184 F HN -0.291 nan 8.300 nan 0.000 0.479 185 S N 0.935 116.616 115.700 -0.031 0.000 2.474 185 S HA 0.472 4.942 4.470 0.000 0.000 0.320 185 S C -0.193 174.420 174.600 0.022 0.000 1.067 185 S CA -0.185 57.964 58.200 -0.086 0.000 1.127 185 S CB -0.386 62.874 63.200 0.101 0.000 0.971 185 S HN 0.483 nan 8.310 nan 0.000 0.472 186 T N 1.564 116.101 114.554 -0.029 0.000 2.768 186 T HA 0.497 4.848 4.350 0.000 0.000 0.268 186 T C 1.104 175.758 174.700 -0.076 0.000 0.969 186 T CA -0.544 61.537 62.100 -0.032 0.000 1.008 186 T CB 0.842 69.675 68.868 -0.058 0.000 1.371 186 T HN 0.260 nan 8.240 nan 0.000 0.587 187 S N -0.699 114.869 115.700 -0.220 0.000 2.458 187 S HA 0.154 4.625 4.470 0.000 0.000 0.223 187 S C 0.853 175.261 174.600 -0.319 0.000 1.019 187 S CA 0.137 58.003 58.200 -0.557 0.000 0.937 187 S CB -0.291 62.491 63.200 -0.696 0.000 0.788 187 S HN 0.675 nan 8.310 nan 0.000 0.511 188 Q N 0.353 120.052 119.800 -0.170 0.000 2.199 188 Q HA 0.631 4.971 4.340 0.000 0.000 0.232 188 Q C -0.419 175.549 176.000 -0.053 0.000 0.969 188 Q CA -0.608 55.138 55.803 -0.095 0.000 0.925 188 Q CB 0.849 29.543 28.738 -0.073 0.000 1.198 188 Q HN 0.316 nan 8.270 nan 0.000 0.494 189 A N 2.406 125.208 122.820 -0.030 0.000 2.546 189 A HA 0.126 4.446 4.320 0.000 0.000 0.243 189 A C -0.478 177.091 177.584 -0.025 0.000 1.063 189 A CA 0.368 52.395 52.037 -0.018 0.000 0.757 189 A CB -0.329 18.666 19.000 -0.008 0.000 0.991 189 A HN 0.695 nan 8.150 nan 0.000 0.503 190 N N 0.958 119.640 118.700 -0.030 0.000 2.454 190 N HA 0.396 5.137 4.740 0.000 0.000 0.291 190 N C -1.225 174.270 175.510 -0.024 0.000 1.079 190 N CA -0.459 52.570 53.050 -0.034 0.000 0.893 190 N CB 1.672 40.118 38.487 -0.068 0.000 1.512 190 N HN 0.429 nan 8.380 nan 0.000 0.497 191 D N 1.617 122.020 120.400 0.005 0.000 2.462 191 D HA 0.153 4.793 4.640 0.000 0.000 0.221 191 D C -0.178 176.160 176.300 0.063 0.000 1.173 191 D CA 0.093 54.110 54.000 0.027 0.000 0.831 191 D CB 0.604 41.418 40.800 0.024 0.000 1.001 191 D HN 0.193 nan 8.370 nan 0.000 0.499 192 V N 1.514 121.476 119.914 0.080 0.000 2.572 192 V HA 0.013 4.133 4.120 0.000 0.000 0.291 192 V C 0.841 177.105 176.094 0.284 0.000 1.039 192 V CA -0.059 62.325 62.300 0.140 0.000 1.055 192 V CB 0.901 32.806 31.823 0.137 0.000 0.969 192 V HN -0.090 nan 8.190 nan 0.000 0.482 193 K N 3.358 123.876 120.400 0.196 0.000 2.154 193 K HA 0.233 4.553 4.320 0.000 0.000 0.264 193 K C 0.633 177.260 176.600 0.044 0.000 1.008 193 K CA -0.427 55.978 56.287 0.196 0.000 0.937 193 K CB 0.779 33.328 32.500 0.081 0.000 1.002 193 K HN 0.535 nan 8.250 nan 0.000 0.469 194 F N 2.303 122.042 119.950 -0.352 0.000 2.075 194 F HA -0.282 4.245 4.527 0.000 0.000 0.297 194 F C 2.513 178.062 175.800 -0.419 0.000 1.113 194 F CA 2.299 59.807 58.000 -0.819 0.000 1.218 194 F CB -0.527 37.966 39.000 -0.845 0.000 0.984 194 F HN 0.711 nan 8.300 nan 0.000 0.472 195 S N -0.286 115.293 115.700 -0.201 0.000 2.392 195 S HA -0.275 4.195 4.470 0.000 0.000 0.232 195 S C 1.809 176.255 174.600 -0.257 0.000 1.041 195 S CA 1.834 59.895 58.200 -0.231 0.000 1.026 195 S CB -0.919 62.218 63.200 -0.104 0.000 0.845 195 S HN 0.525 nan 8.310 nan 0.000 0.465 196 D N 1.075 121.361 120.400 -0.190 0.000 2.123 196 D HA 0.027 4.667 4.640 0.000 0.000 0.200 196 D C 2.239 178.440 176.300 -0.164 0.000 0.976 196 D CA 1.133 55.050 54.000 -0.138 0.000 0.831 196 D CB -0.416 40.345 40.800 -0.065 0.000 0.974 196 D HN 0.384 nan 8.370 nan 0.000 0.469 197 V N 1.479 121.248 119.914 -0.242 0.000 2.261 197 V HA -0.195 3.925 4.120 0.000 0.000 0.246 197 V C 2.656 178.619 176.094 -0.218 0.000 1.047 197 V CA 1.558 63.727 62.300 -0.218 0.000 1.015 197 V CB -0.680 30.951 31.823 -0.321 0.000 0.642 197 V HN 0.095 nan 8.190 nan 0.000 0.446 198 V N -0.272 119.370 119.914 -0.453 0.000 2.594 198 V HA -0.257 3.864 4.120 0.000 0.000 0.253 198 V C 2.364 178.345 176.094 -0.189 0.000 1.069 198 V CA 2.555 64.643 62.300 -0.353 0.000 1.082 198 V CB -0.515 30.969 31.823 -0.565 0.000 0.680 198 V HN 0.594 nan 8.190 nan 0.000 0.469 199 K N -0.636 119.649 120.400 -0.193 0.000 2.062 199 K HA -0.067 4.253 4.320 0.000 0.000 0.205 199 K C 1.981 178.532 176.600 -0.081 0.000 1.051 199 K CA 1.747 57.960 56.287 -0.124 0.000 0.941 199 K CB -0.055 32.373 32.500 -0.121 0.000 0.719 199 K HN 0.474 nan 8.250 nan 0.000 0.440 200 V N 0.946 120.823 119.914 -0.061 0.000 2.407 200 V HA -0.151 3.970 4.120 0.000 0.000 0.245 200 V C 2.285 178.339 176.094 -0.067 0.000 1.041 200 V CA 1.751 64.027 62.300 -0.040 0.000 1.040 200 V CB -0.395 31.438 31.823 0.017 0.000 0.671 200 V HN 0.436 nan 8.190 nan 0.000 0.455 201 A N 0.759 123.594 122.820 0.025 0.000 1.948 201 A HA -0.325 3.995 4.320 0.000 0.000 0.220 201 A C 2.197 179.712 177.584 -0.116 0.000 1.177 201 A CA 2.579 54.616 52.037 0.001 0.000 0.636 201 A CB -0.503 18.634 19.000 0.227 0.000 0.815 201 A HN 0.571 nan 8.150 nan 0.000 0.449 202 K N 0.203 120.563 120.400 -0.068 0.000 2.057 202 K HA -0.090 4.230 4.320 0.000 0.000 0.206 202 K C 1.828 178.360 176.600 -0.112 0.000 1.050 202 K CA 2.055 58.305 56.287 -0.062 0.000 0.935 202 K CB -0.305 32.178 32.500 -0.028 0.000 0.715 202 K HN 0.433 nan 8.250 nan 0.000 0.439 203 K N 0.245 120.568 120.400 -0.128 0.000 2.097 203 K HA -0.010 4.311 4.320 0.000 0.000 0.205 203 K C 1.967 178.439 176.600 -0.214 0.000 1.050 203 K CA 1.442 57.647 56.287 -0.136 0.000 0.938 203 K CB -0.154 32.280 32.500 -0.109 0.000 0.718 203 K HN 0.157 nan 8.250 nan 0.000 0.442 204 L N -0.308 120.697 121.223 -0.363 0.000 2.376 204 L HA -0.032 4.308 4.340 0.000 0.000 0.219 204 L C 1.082 177.621 176.870 -0.551 0.000 1.133 204 L CA 0.785 55.283 54.840 -0.569 0.000 0.816 204 L CB -0.279 41.136 42.059 -1.075 0.000 0.933 204 L HN 0.522 nan 8.230 nan 0.000 0.449 205 G N -1.746 106.825 108.800 -0.381 0.000 2.140 205 G HA2 -0.286 3.674 3.960 0.000 0.000 0.211 205 G HA3 -0.286 3.674 3.960 0.000 0.000 0.211 205 G C 0.254 175.131 174.900 -0.039 0.000 1.013 205 G CA -0.036 44.959 45.100 -0.174 0.000 0.705 205 G HN 0.170 nan 8.290 nan 0.000 0.508 206 Y N 1.145 121.390 120.300 -0.092 0.000 2.347 206 Y HA 0.182 4.732 4.550 0.000 0.000 0.294 206 Y C 2.456 178.334 175.900 -0.037 0.000 1.117 206 Y CA 0.774 58.819 58.100 -0.092 0.000 1.184 206 Y CB -0.860 37.488 38.460 -0.186 0.000 1.047 206 Y HN 0.508 nan 8.280 nan 0.000 0.546 207 T N -0.585 114.045 114.554 0.126 0.000 2.788 207 T HA 0.117 4.467 4.350 0.000 0.000 0.287 207 T C 0.315 175.052 174.700 0.061 0.000 1.007 207 T CA -0.844 61.308 62.100 0.087 0.000 1.005 207 T CB 1.217 70.123 68.868 0.062 0.000 1.012 207 T HN 0.010 nan 8.240 nan 0.000 0.530 208 E N 1.354 121.585 120.200 0.050 0.000 2.392 208 E HA 0.144 4.494 4.350 0.000 0.000 0.256 208 E C -1.467 175.146 176.600 0.023 0.000 1.145 208 E CA -1.912 54.509 56.400 0.035 0.000 0.929 208 E CB 0.454 30.170 29.700 0.026 0.000 0.998 208 E HN 0.458 nan 8.360 nan 0.000 0.442 209 P HA -0.171 nan 4.420 nan 0.000 0.218 209 P C 0.008 177.313 177.300 0.007 0.000 1.150 209 P CA 1.538 64.644 63.100 0.009 0.000 0.841 209 P CB 0.243 31.947 31.700 0.005 0.000 0.784 210 D N -2.052 118.345 120.400 -0.004 0.000 2.454 210 D HA 0.112 4.752 4.640 0.000 0.000 0.247 210 D C -1.708 174.572 176.300 -0.034 0.000 1.129 210 D CA -2.627 51.358 54.000 -0.024 0.000 0.877 210 D CB 0.964 41.721 40.800 -0.071 0.000 1.082 210 D HN -0.016 nan 8.370 nan 0.000 0.537 211 P HA -0.185 nan 4.420 nan 0.000 0.221 211 P C 1.218 178.513 177.300 -0.009 0.000 1.141 211 P CA 0.597 63.740 63.100 0.072 0.000 0.794 211 P CB 0.455 32.267 31.700 0.187 0.000 0.764 212 R N -0.166 120.171 120.500 -0.271 0.000 2.193 212 R HA -0.081 4.259 4.340 0.000 0.000 0.229 212 R C 1.633 177.820 176.300 -0.188 0.000 1.110 212 R CA 1.073 56.897 56.100 -0.461 0.000 0.988 212 R CB -0.403 29.431 30.300 -0.777 0.000 0.871 212 R HN 0.178 nan 8.270 nan 0.000 0.458 213 D N -0.142 120.191 120.400 -0.112 0.000 2.349 213 D HA -0.062 4.578 4.640 0.000 0.000 0.224 213 D C 0.490 176.789 176.300 -0.001 0.000 1.029 213 D CA 0.815 54.786 54.000 -0.049 0.000 0.879 213 D CB 0.297 41.078 40.800 -0.032 0.000 0.906 213 D HN 0.276 nan 8.370 nan 0.000 0.528 214 D N -0.414 119.991 120.400 0.009 0.000 2.514 214 D HA 0.074 4.715 4.640 0.000 0.000 0.249 214 D C 2.283 178.596 176.300 0.022 0.000 1.036 214 D CA -0.113 53.911 54.000 0.040 0.000 0.911 214 D CB 0.722 41.556 40.800 0.058 0.000 1.145 214 D HN 0.146 nan 8.370 nan 0.000 0.495 215 L N 2.008 123.244 121.223 0.022 0.000 2.275 215 L HA -0.115 4.226 4.340 0.000 0.000 0.215 215 L C 1.552 178.425 176.870 0.006 0.000 1.119 215 L CA 0.921 55.773 54.840 0.020 0.000 0.790 215 L CB -0.676 41.468 42.059 0.141 0.000 0.919 215 L HN 0.064 nan 8.230 nan 0.000 0.443 216 N N 0.534 119.244 118.700 0.016 0.000 2.521 216 N HA -0.059 4.681 4.740 0.000 0.000 0.188 216 N C 1.367 176.942 175.510 0.108 0.000 1.146 216 N CA 0.786 53.861 53.050 0.041 0.000 0.893 216 N CB -0.565 37.924 38.487 0.004 0.000 0.975 216 N HN 0.223 nan 8.380 nan 0.000 0.451 217 G N 0.102 108.983 108.800 0.135 0.000 2.269 217 G HA2 -0.319 3.642 3.960 0.000 0.000 0.277 217 G HA3 -0.319 3.642 3.960 0.000 0.000 0.277 217 G C 0.601 175.646 174.900 0.242 0.000 1.008 217 G CA 0.853 46.140 45.100 0.311 0.000 0.774 217 G HN 0.453 nan 8.290 nan 0.000 0.511 218 L N -0.551 120.753 121.223 0.134 0.000 2.240 218 L HA 0.065 4.405 4.340 0.000 0.000 0.211 218 L C 2.531 179.462 176.870 0.102 0.000 1.106 218 L CA 1.284 56.175 54.840 0.085 0.000 0.793 218 L CB -0.154 41.925 42.059 0.033 0.000 0.927 218 L HN 0.381 nan 8.230 nan 0.000 0.446 219 D N 0.125 120.597 120.400 0.121 0.000 2.149 219 D HA -0.148 4.492 4.640 0.000 0.000 0.201 219 D C 2.128 178.520 176.300 0.153 0.000 0.972 219 D CA 1.696 55.769 54.000 0.122 0.000 0.835 219 D CB 0.421 41.291 40.800 0.117 0.000 0.966 219 D HN 0.254 nan 8.370 nan 0.000 0.476 220 V N -0.420 119.628 119.914 0.222 0.000 2.548 220 V HA 0.032 4.152 4.120 0.000 0.000 0.249 220 V C 2.493 178.697 176.094 0.183 0.000 1.055 220 V CA 1.554 64.008 62.300 0.257 0.000 1.065 220 V CB -0.876 31.184 31.823 0.395 0.000 0.681 220 V HN 0.181 nan 8.190 nan 0.000 0.462 221 A N 0.481 123.425 122.820 0.207 0.000 1.972 221 A HA -0.118 4.202 4.320 0.000 0.000 0.219 221 A C 2.399 180.103 177.584 0.200 0.000 1.169 221 A CA 1.693 53.883 52.037 0.254 0.000 0.635 221 A CB -0.547 18.533 19.000 0.133 0.000 0.810 221 A HN 0.566 nan 8.150 nan 0.000 0.446 222 R N -0.025 120.541 120.500 0.110 0.000 2.062 222 R HA -0.086 4.255 4.340 0.000 0.000 0.231 222 R C 2.100 178.422 176.300 0.037 0.000 1.136 222 R CA 1.621 57.770 56.100 0.082 0.000 0.948 222 R CB -0.477 29.873 30.300 0.083 0.000 0.845 222 R HN 0.560 nan 8.270 nan 0.000 0.430 223 K N 0.375 120.763 120.400 -0.020 0.000 2.063 223 K HA -0.100 4.220 4.320 0.000 0.000 0.208 223 K C 2.165 178.543 176.600 -0.371 0.000 1.048 223 K CA 1.383 57.564 56.287 -0.178 0.000 0.928 223 K CB -0.243 32.118 32.500 -0.232 0.000 0.713 223 K HN -0.024 nan 8.250 nan 0.000 0.442 224 V N 1.362 121.072 119.914 -0.339 0.000 2.295 224 V HA -0.254 3.866 4.120 0.000 0.000 0.246 224 V C 2.174 178.147 176.094 -0.202 0.000 1.049 224 V CA 2.143 64.241 62.300 -0.336 0.000 1.024 224 V CB -0.720 31.020 31.823 -0.138 0.000 0.648 224 V HN 0.397 nan 8.190 nan 0.000 0.447 225 T N 0.433 114.963 114.554 -0.040 0.000 2.737 225 T HA -0.198 4.152 4.350 0.000 0.000 0.269 225 T C 1.743 176.340 174.700 -0.173 0.000 1.040 225 T CA 1.977 64.058 62.100 -0.033 0.000 1.142 225 T CB -0.310 68.605 68.868 0.078 0.000 0.861 225 T HN 0.379 nan 8.240 nan 0.000 0.456 226 I N 0.449 120.949 120.570 -0.116 0.000 2.163 226 I HA -0.130 4.040 4.170 0.000 0.000 0.240 226 I C 2.493 178.557 176.117 -0.089 0.000 1.081 226 I CA 0.924 62.185 61.300 -0.067 0.000 1.353 226 I CB -0.582 37.496 38.000 0.131 0.000 1.054 226 I HN 0.076 nan 8.210 nan 0.000 0.407 227 V N 1.379 121.215 119.914 -0.130 0.000 2.332 227 V HA -0.245 3.876 4.120 0.000 0.000 0.248 227 V C 2.626 178.658 176.094 -0.103 0.000 1.055 227 V CA 2.259 64.499 62.300 -0.101 0.000 1.038 227 V CB -1.499 30.229 31.823 -0.159 0.000 0.651 227 V HN 0.605 nan 8.190 nan 0.000 0.450 228 G N -0.413 108.288 108.800 -0.166 0.000 2.442 228 G HA2 -0.245 3.715 3.960 0.000 0.000 0.219 228 G HA3 -0.245 3.715 3.960 0.000 0.000 0.219 228 G C 1.756 176.550 174.900 -0.177 0.000 1.141 228 G CA 0.820 45.817 45.100 -0.172 0.000 0.763 228 G HN 0.448 nan 8.290 nan 0.000 0.554 229 R N -0.111 120.224 120.500 -0.274 0.000 2.061 229 R HA 0.110 4.450 4.340 0.000 0.000 0.230 229 R C 2.612 178.860 176.300 -0.087 0.000 1.140 229 R CA 1.160 57.050 56.100 -0.351 0.000 0.940 229 R CB -0.493 29.216 30.300 -0.985 0.000 0.839 229 R HN 0.335 nan 8.270 nan 0.000 0.429 230 I N 0.838 121.439 120.570 0.052 0.000 2.315 230 I HA -0.278 3.892 4.170 0.000 0.000 0.251 230 I C 1.656 177.806 176.117 0.055 0.000 1.125 230 I CA 1.203 62.608 61.300 0.174 0.000 1.392 230 I CB -0.165 37.949 38.000 0.190 0.000 1.065 230 I HN 0.106 nan 8.210 nan 0.000 0.424 231 S N 0.030 115.729 115.700 -0.001 0.000 2.603 231 S HA 0.148 4.619 4.470 0.000 0.000 0.220 231 S C 1.496 176.080 174.600 -0.026 0.000 0.967 231 S CA 0.779 58.969 58.200 -0.017 0.000 0.920 231 S CB 0.360 63.543 63.200 -0.028 0.000 0.773 231 S HN 0.733 nan 8.310 nan 0.000 0.529 232 G N 0.577 109.359 108.800 -0.031 0.000 2.163 232 G HA2 -0.209 3.751 3.960 0.000 0.000 0.213 232 G HA3 -0.209 3.751 3.960 0.000 0.000 0.213 232 G C -0.009 174.859 174.900 -0.054 0.000 0.991 232 G CA -0.150 44.930 45.100 -0.033 0.000 0.653 232 G HN 0.408 nan 8.290 nan 0.000 0.518 233 V N 1.431 121.294 119.914 -0.085 0.000 2.239 233 V HA 0.315 4.435 4.120 0.000 0.000 0.267 233 V C 0.712 176.730 176.094 -0.128 0.000 1.056 233 V CA -0.655 61.587 62.300 -0.096 0.000 0.830 233 V CB 0.985 32.743 31.823 -0.109 0.000 1.090 233 V HN 0.409 nan 8.190 nan 0.000 0.459 234 E N 2.602 122.737 120.200 -0.108 0.000 2.413 234 E HA -0.007 4.344 4.350 0.000 0.000 0.277 234 E C 0.043 176.574 176.600 -0.116 0.000 1.114 234 E CA -0.141 56.180 56.400 -0.131 0.000 1.111 234 E CB 0.174 29.829 29.700 -0.074 0.000 1.066 234 E HN 0.520 nan 8.360 nan 0.000 0.454 235 V N 3.484 123.309 119.914 -0.149 0.000 2.529 235 V HA -0.100 4.020 4.120 0.000 0.000 0.292 235 V C 1.587 177.652 176.094 -0.049 0.000 1.028 235 V CA 0.189 62.448 62.300 -0.069 0.000 1.074 235 V CB 0.947 32.734 31.823 -0.060 0.000 0.958 235 V HN 0.542 nan 8.190 nan 0.000 0.481 236 E N 2.706 122.912 120.200 0.009 0.000 2.017 236 E HA -0.055 4.295 4.350 0.000 0.000 0.193 236 E C 0.983 177.584 176.600 0.001 0.000 0.997 236 E CA 1.405 57.806 56.400 0.001 0.000 0.804 236 E CB 0.113 29.820 29.700 0.012 0.000 0.757 236 E HN 0.886 nan 8.360 nan 0.000 0.448 237 S N -2.075 113.637 115.700 0.021 0.000 2.625 237 S HA 0.382 4.852 4.470 0.000 0.000 0.271 237 S C -2.651 171.926 174.600 -0.038 0.000 1.161 237 S CA -1.206 56.988 58.200 -0.011 0.000 0.820 237 S CB 1.979 65.153 63.200 -0.043 0.000 1.137 237 S HN -0.283 nan 8.310 nan 0.000 0.470 238 P HA 0.077 nan 4.420 nan 0.000 0.230 238 P C 1.030 178.005 177.300 -0.542 0.000 1.158 238 P CA 1.178 64.167 63.100 -0.185 0.000 0.769 238 P CB -0.172 31.490 31.700 -0.064 0.000 0.807 239 T N -5.586 108.729 114.554 -0.399 0.000 3.023 239 T HA 0.053 4.404 4.350 0.000 0.000 0.253 239 T C 1.189 175.664 174.700 -0.376 0.000 1.038 239 T CA 0.030 61.895 62.100 -0.392 0.000 0.962 239 T CB -0.653 68.100 68.868 -0.192 0.000 1.018 239 T HN 0.043 nan 8.240 nan 0.000 0.521 240 S N 1.813 117.323 115.700 -0.317 0.000 2.871 240 S HA 0.492 4.963 4.470 0.000 0.000 0.254 240 S C -0.112 174.501 174.600 0.022 0.000 1.088 240 S CA -1.037 57.097 58.200 -0.110 0.000 1.166 240 S CB -1.494 61.704 63.200 -0.003 0.000 0.826 240 S HN 0.676 nan 8.310 nan 0.000 0.471 241 F N -3.786 116.158 119.950 -0.011 0.000 2.744 241 F HA 0.672 5.199 4.527 0.000 0.000 0.311 241 F C -3.523 172.276 175.800 -0.002 0.000 1.144 241 F CA -2.735 55.259 58.000 -0.011 0.000 0.938 241 F CB -0.314 38.674 39.000 -0.020 0.000 1.292 241 F HN -0.229 nan 8.300 nan 0.000 0.444 242 P HA 0.290 nan 4.420 nan 0.000 0.261 242 P C -1.080 176.362 177.300 0.237 0.000 1.173 242 P CA -0.013 63.199 63.100 0.187 0.000 0.760 242 P CB 0.775 32.561 31.700 0.144 0.000 0.783 243 V N 3.877 123.863 119.914 0.120 0.000 2.559 243 V HA 0.163 4.283 4.120 0.000 0.000 0.289 243 V C -0.142 176.037 176.094 0.141 0.000 1.036 243 V CA -0.611 61.770 62.300 0.134 0.000 0.887 243 V CB 1.533 33.397 31.823 0.067 0.000 1.022 243 V HN 0.496 nan 8.190 nan 0.000 0.442 244 Q N 2.846 122.751 119.800 0.175 0.000 2.293 244 Q HA 0.384 4.724 4.340 0.000 0.000 0.263 244 Q C 0.101 176.286 176.000 0.309 0.000 1.002 244 Q CA 0.178 56.108 55.803 0.212 0.000 0.910 244 Q CB 1.054 29.918 28.738 0.209 0.000 1.185 244 Q HN 0.760 nan 8.270 nan 0.000 0.401 245 S N 3.959 119.773 115.700 0.190 0.000 2.537 245 S HA 0.254 4.724 4.470 0.000 0.000 0.275 245 S C 0.716 175.388 174.600 0.121 0.000 1.272 245 S CA -0.609 57.679 58.200 0.147 0.000 1.050 245 S CB 0.488 63.738 63.200 0.084 0.000 0.961 245 S HN 0.794 nan 8.310 nan 0.000 0.496 246 L N 4.804 126.074 121.223 0.080 0.000 2.592 246 L HA 0.342 4.682 4.340 0.000 0.000 0.227 246 L C -0.014 176.908 176.870 0.087 0.000 1.127 246 L CA 0.098 54.970 54.840 0.053 0.000 0.884 246 L CB -0.216 41.865 42.059 0.036 0.000 1.065 246 L HN 0.576 nan 8.230 nan 0.000 0.457 247 I N 1.618 122.250 120.570 0.102 0.000 2.337 247 I HA 0.181 4.351 4.170 0.000 0.000 0.291 247 I C -1.989 174.160 176.117 0.052 0.000 1.046 247 I CA -1.939 59.445 61.300 0.141 0.000 1.324 247 I CB 0.618 38.668 38.000 0.082 0.000 1.409 247 I HN -0.230 nan 8.210 nan 0.000 0.494 248 P HA 0.011 nan 4.420 nan 0.000 0.258 248 P C 0.561 177.780 177.300 -0.135 0.000 1.187 248 P CA 0.065 63.056 63.100 -0.181 0.000 0.767 248 P CB 0.425 31.700 31.700 -0.708 0.000 0.770 249 K N 4.853 125.236 120.400 -0.030 0.000 2.117 249 K HA -0.223 4.098 4.320 0.000 0.000 0.215 249 K C -0.752 175.841 176.600 -0.011 0.000 1.053 249 K CA 2.266 58.554 56.287 0.001 0.000 0.935 249 K CB -1.444 31.079 32.500 0.039 0.000 0.719 249 K HN 0.486 nan 8.250 nan 0.000 0.460 250 P HA -0.109 nan 4.420 nan 0.000 0.225 250 P C 0.572 177.857 177.300 -0.024 0.000 1.148 250 P CA 1.051 64.163 63.100 0.021 0.000 0.779 250 P CB 0.144 31.938 31.700 0.157 0.000 0.780 251 L N -1.440 119.728 121.223 -0.092 0.000 2.667 251 L HA 0.186 4.526 4.340 0.000 0.000 0.232 251 L C 1.932 178.822 176.870 0.035 0.000 1.138 251 L CA 0.174 55.021 54.840 0.013 0.000 0.921 251 L CB -0.317 41.778 42.059 0.061 0.000 1.180 251 L HN -0.031 nan 8.230 nan 0.000 0.487 252 E N 0.956 121.149 120.200 -0.011 0.000 2.106 252 E HA -0.108 4.242 4.350 0.000 0.000 0.192 252 E C 0.864 177.437 176.600 -0.046 0.000 0.984 252 E CA 1.034 57.410 56.400 -0.040 0.000 0.806 252 E CB 0.337 30.021 29.700 -0.025 0.000 0.750 252 E HN 0.337 nan 8.360 nan 0.000 0.458 253 S N 0.265 115.954 115.700 -0.018 0.000 2.328 253 S HA 0.490 4.960 4.470 0.000 0.000 0.204 253 S C -0.617 173.983 174.600 0.000 0.000 1.475 253 S CA -0.877 57.314 58.200 -0.015 0.000 1.148 253 S CB 1.153 64.350 63.200 -0.006 0.000 1.077 253 S HN -0.068 nan 8.310 nan 0.000 0.479 254 V N 4.127 124.039 119.914 -0.003 0.000 2.789 254 V HA 0.380 4.500 4.120 0.000 0.000 0.311 254 V C 1.135 177.233 176.094 0.007 0.000 1.073 254 V CA -1.120 61.192 62.300 0.021 0.000 0.921 254 V CB 2.309 34.171 31.823 0.065 0.000 1.009 254 V HN 0.903 nan 8.190 nan 0.000 0.426 255 K N 2.740 123.149 120.400 0.014 0.000 2.015 255 K HA -0.083 4.237 4.320 0.000 0.000 0.216 255 K C 0.664 177.266 176.600 0.005 0.000 1.052 255 K CA 1.829 58.120 56.287 0.007 0.000 0.937 255 K CB -0.232 32.275 32.500 0.012 0.000 0.719 255 K HN 0.525 nan 8.250 nan 0.000 0.446 256 S N -0.553 115.160 115.700 0.022 0.000 2.704 256 S HA 0.579 5.049 4.470 0.000 0.000 0.305 256 S C 0.513 175.142 174.600 0.048 0.000 1.107 256 S CA -0.524 57.691 58.200 0.024 0.000 0.993 256 S CB 1.788 65.005 63.200 0.030 0.000 1.110 256 S HN 0.387 nan 8.310 nan 0.000 0.534 257 A N 0.291 123.136 122.820 0.042 0.000 2.167 257 A HA 0.021 4.341 4.320 0.000 0.000 0.214 257 A C 1.197 178.869 177.584 0.147 0.000 1.151 257 A CA 0.811 52.897 52.037 0.081 0.000 0.735 257 A CB -0.377 18.647 19.000 0.039 0.000 0.802 257 A HN 0.780 nan 8.150 nan 0.000 0.467 258 D N -0.805 119.649 120.400 0.090 0.000 2.271 258 D HA -0.074 4.566 4.640 0.000 0.000 0.206 258 D C 1.713 178.054 176.300 0.069 0.000 0.967 258 D CA 0.971 55.011 54.000 0.066 0.000 0.867 258 D CB 0.035 40.856 40.800 0.035 0.000 0.960 258 D HN 0.729 nan 8.370 nan 0.000 0.509 259 E N 0.263 120.516 120.200 0.088 0.000 2.158 259 E HA -0.137 4.213 4.350 0.000 0.000 0.191 259 E C 1.855 178.523 176.600 0.113 0.000 0.982 259 E CA 0.216 56.663 56.400 0.079 0.000 0.823 259 E CB -0.054 29.689 29.700 0.072 0.000 0.766 259 E HN 0.049 nan 8.360 nan 0.000 0.468 260 F N 1.473 121.411 119.950 -0.019 0.000 2.069 260 F HA -0.168 4.359 4.527 0.000 0.000 0.298 260 F C 1.731 177.516 175.800 -0.026 0.000 1.113 260 F CA 1.543 59.525 58.000 -0.031 0.000 1.214 260 F CB -0.315 38.664 39.000 -0.035 0.000 0.978 260 F HN 0.016 nan 8.300 nan 0.000 0.474 261 L N -0.085 121.086 121.223 -0.087 0.000 2.141 261 L HA -0.154 4.187 4.340 0.000 0.000 0.209 261 L C 2.390 179.176 176.870 -0.140 0.000 1.094 261 L CA 1.628 56.352 54.840 -0.194 0.000 0.763 261 L CB -0.808 41.213 42.059 -0.063 0.000 0.908 261 L HN 0.203 nan 8.230 nan 0.000 0.437 262 E N 0.605 120.767 120.200 -0.064 0.000 2.072 262 E HA -0.202 4.149 4.350 0.000 0.000 0.190 262 E C 2.188 178.767 176.600 -0.035 0.000 0.982 262 E CA 1.277 57.655 56.400 -0.037 0.000 0.803 262 E CB 0.035 29.731 29.700 -0.006 0.000 0.755 262 E HN 0.008 nan 8.360 nan 0.000 0.453 263 K N 0.085 120.464 120.400 -0.034 0.000 2.167 263 K HA 0.003 4.323 4.320 0.000 0.000 0.203 263 K C 2.054 178.652 176.600 -0.003 0.000 1.052 263 K CA 0.486 56.779 56.287 0.010 0.000 0.956 263 K CB -0.419 32.106 32.500 0.042 0.000 0.735 263 K HN 0.263 nan 8.250 nan 0.000 0.451 264 L N 1.728 122.837 121.223 -0.191 0.000 2.021 264 L HA -0.227 4.114 4.340 0.000 0.000 0.215 264 L C 1.842 178.710 176.870 -0.003 0.000 1.074 264 L CA 1.920 56.612 54.840 -0.247 0.000 0.760 264 L CB -0.893 40.835 42.059 -0.551 0.000 0.889 264 L HN 0.063 nan 8.230 nan 0.000 0.433 265 S N -0.366 115.319 115.700 -0.025 0.000 2.413 265 S HA -0.256 4.215 4.470 0.000 0.000 0.237 265 S C 1.497 176.141 174.600 0.074 0.000 1.044 265 S CA 1.477 59.686 58.200 0.015 0.000 1.024 265 S CB -0.783 62.412 63.200 -0.009 0.000 0.829 265 S HN 0.567 nan 8.310 nan 0.000 0.475 266 D N -0.043 120.438 120.400 0.136 0.000 2.384 266 D HA -0.046 4.594 4.640 0.000 0.000 0.222 266 D C 0.126 176.371 176.300 -0.091 0.000 0.976 266 D CA 0.855 54.889 54.000 0.057 0.000 0.915 266 D CB -0.091 40.761 40.800 0.087 0.000 0.896 266 D HN 0.557 nan 8.370 nan 0.000 0.523 267 Y N -0.270 120.019 120.300 -0.019 0.000 2.719 267 Y HA 0.176 4.726 4.550 0.000 0.000 0.251 267 Y C 1.194 177.088 175.900 -0.010 0.000 1.159 267 Y CA -0.935 57.159 58.100 -0.011 0.000 1.166 267 Y CB 0.416 38.870 38.460 -0.011 0.000 1.219 267 Y HN -0.198 nan 8.280 nan 0.000 0.551 268 D N 0.870 121.339 120.400 0.114 0.000 2.178 268 D HA -0.142 4.498 4.640 0.000 0.000 0.201 268 D C 1.625 177.974 176.300 0.081 0.000 0.980 268 D CA 0.943 55.001 54.000 0.095 0.000 0.842 268 D CB 0.258 41.115 40.800 0.095 0.000 0.948 268 D HN 0.382 nan 8.370 nan 0.000 0.472 269 K N 1.003 121.433 120.400 0.049 0.000 2.007 269 K HA -0.267 4.053 4.320 0.000 0.000 0.231 269 K C 1.599 178.229 176.600 0.051 0.000 1.044 269 K CA 2.095 58.402 56.287 0.033 0.000 0.996 269 K CB -0.608 31.886 32.500 -0.011 0.000 0.738 269 K HN 0.121 nan 8.250 nan 0.000 0.447 270 D N 1.053 121.481 120.400 0.046 0.000 2.212 270 D HA -0.198 4.442 4.640 0.000 0.000 0.197 270 D C 2.060 178.401 176.300 0.068 0.000 1.004 270 D CA 1.484 55.514 54.000 0.049 0.000 0.864 270 D CB -0.760 40.068 40.800 0.046 0.000 1.027 270 D HN 0.129 nan 8.370 nan 0.000 0.455 271 L N 0.309 121.565 121.223 0.056 0.000 2.089 271 L HA -0.240 4.101 4.340 0.000 0.000 0.213 271 L C 2.485 179.514 176.870 0.265 0.000 1.079 271 L CA 1.499 56.415 54.840 0.128 0.000 0.758 271 L CB -0.724 41.306 42.059 -0.049 0.000 0.891 271 L HN 0.139 nan 8.230 nan 0.000 0.433 272 T N -1.120 113.574 114.554 0.233 0.000 2.833 272 T HA -0.208 4.142 4.350 0.000 0.000 0.269 272 T C 1.875 176.642 174.700 0.111 0.000 1.054 272 T CA 1.290 63.520 62.100 0.217 0.000 1.135 272 T CB -0.072 68.891 68.868 0.158 0.000 0.869 272 T HN 0.465 nan 8.240 nan 0.000 0.466 273 Q N -0.015 119.838 119.800 0.088 0.000 2.062 273 Q HA 0.085 4.425 4.340 0.000 0.000 0.196 273 Q C 2.317 178.347 176.000 0.051 0.000 0.967 273 Q CA 0.739 56.575 55.803 0.055 0.000 0.832 273 Q CB -0.314 28.451 28.738 0.044 0.000 0.899 273 Q HN 0.302 nan 8.270 nan 0.000 0.442 274 L N 1.808 123.073 121.223 0.070 0.000 2.131 274 L HA -0.178 4.162 4.340 0.000 0.000 0.210 274 L C 2.243 179.150 176.870 0.062 0.000 1.092 274 L CA 1.821 56.703 54.840 0.069 0.000 0.759 274 L CB -0.419 41.696 42.059 0.094 0.000 0.903 274 L HN 0.068 nan 8.230 nan 0.000 0.435 275 K N -0.424 120.011 120.400 0.058 0.000 2.057 275 K HA -0.245 4.075 4.320 0.000 0.000 0.206 275 K C 2.297 178.872 176.600 -0.041 0.000 1.050 275 K CA 1.619 57.879 56.287 -0.045 0.000 0.935 275 K CB -0.139 32.206 32.500 -0.258 0.000 0.715 275 K HN 0.332 nan 8.250 nan 0.000 0.439 276 K N 1.097 121.488 120.400 -0.015 0.000 1.985 276 K HA -0.228 4.092 4.320 0.000 0.000 0.210 276 K C 2.098 178.701 176.600 0.004 0.000 1.047 276 K CA 1.930 58.214 56.287 -0.005 0.000 0.932 276 K CB -0.192 32.313 32.500 0.008 0.000 0.716 276 K HN 0.240 nan 8.250 nan 0.000 0.439 277 E N -0.034 120.172 120.200 0.010 0.000 2.086 277 E HA -0.291 4.059 4.350 0.000 0.000 0.205 277 E C 1.710 178.309 176.600 -0.002 0.000 1.027 277 E CA 1.710 58.114 56.400 0.006 0.000 0.830 277 E CB -0.259 29.447 29.700 0.010 0.000 0.751 277 E HN 0.458 nan 8.360 nan 0.000 0.456 278 A N 0.666 123.488 122.820 0.004 0.000 2.019 278 A HA -0.077 4.243 4.320 0.000 0.000 0.219 278 A C 2.309 179.893 177.584 0.000 0.000 1.164 278 A CA 1.766 53.801 52.037 -0.002 0.000 0.644 278 A CB -0.618 18.398 19.000 0.026 0.000 0.805 278 A HN 0.458 nan 8.150 nan 0.000 0.449 279 A N -1.119 121.714 122.820 0.022 0.000 1.898 279 A HA -0.063 4.257 4.320 0.000 0.000 0.216 279 A C 2.287 179.892 177.584 0.035 0.000 1.181 279 A CA 2.164 54.236 52.037 0.057 0.000 0.620 279 A CB -1.183 17.840 19.000 0.038 0.000 0.819 279 A HN 0.394 nan 8.150 nan 0.000 0.442 280 T N 0.338 114.897 114.554 0.008 0.000 2.720 280 T HA -0.134 4.217 4.350 0.000 0.000 0.268 280 T C 1.410 176.094 174.700 -0.028 0.000 1.037 280 T CA 1.796 63.894 62.100 -0.002 0.000 1.144 280 T CB -0.274 68.591 68.868 -0.005 0.000 0.864 280 T HN 0.696 nan 8.240 nan 0.000 0.444 281 E N 0.870 121.038 120.200 -0.054 0.000 2.494 281 E HA 0.101 4.451 4.350 0.000 0.000 0.193 281 E C -0.138 176.351 176.600 -0.186 0.000 1.074 281 E CA -0.280 56.062 56.400 -0.095 0.000 0.867 281 E CB -0.129 29.517 29.700 -0.091 0.000 0.924 281 E HN 0.390 nan 8.360 nan 0.000 0.502 282 N N 1.714 120.299 118.700 -0.191 0.000 2.714 282 N HA -0.196 4.544 4.740 0.000 0.000 0.253 282 N C -1.101 173.752 175.510 -1.096 0.000 1.024 282 N CA 0.978 53.745 53.050 -0.471 0.000 0.726 282 N CB -0.715 37.574 38.487 -0.330 0.000 0.908 282 N HN 0.166 nan 8.380 nan 0.000 0.542 283 K N -0.829 119.247 120.400 -0.539 0.000 2.378 283 K HA 0.797 5.117 4.320 0.000 0.000 0.244 283 K C -0.730 175.930 176.600 0.100 0.000 1.039 283 K CA -0.879 55.220 56.287 -0.313 0.000 0.863 283 K CB 2.735 35.145 32.500 -0.149 0.000 1.326 283 K HN -0.058 nan 8.250 nan 0.000 0.460 284 V N 1.478 121.513 119.914 0.201 0.000 3.074 284 V HA 0.510 4.631 4.120 0.000 0.000 0.314 284 V C -1.392 174.835 176.094 0.221 0.000 1.117 284 V CA -0.983 61.474 62.300 0.262 0.000 1.014 284 V CB 2.009 34.025 31.823 0.322 0.000 1.057 284 V HN 0.499 nan 8.190 nan 0.000 0.438 285 L N 5.025 126.390 121.223 0.237 0.000 2.307 285 L HA 0.727 5.067 4.340 0.000 0.000 0.284 285 L C -0.290 176.728 176.870 0.245 0.000 1.023 285 L CA -0.649 54.355 54.840 0.272 0.000 0.810 285 L CB 1.447 43.740 42.059 0.389 0.000 1.231 285 L HN 0.530 nan 8.230 nan 0.000 0.423 286 R N 2.352 122.874 120.500 0.037 0.000 2.740 286 R HA 0.427 4.767 4.340 0.000 0.000 0.273 286 R C -1.567 174.482 176.300 -0.419 0.000 0.998 286 R CA -0.765 55.212 56.100 -0.205 0.000 0.900 286 R CB 2.490 32.718 30.300 -0.120 0.000 1.223 286 R HN 0.305 nan 8.270 nan 0.000 0.466 287 F N 3.729 123.240 119.950 -0.732 0.000 2.361 287 F HA 0.491 5.018 4.527 0.000 0.000 0.364 287 F C 0.179 175.835 175.800 -0.240 0.000 1.117 287 F CA -0.914 56.790 58.000 -0.492 0.000 1.071 287 F CB 0.463 39.203 39.000 -0.435 0.000 1.188 287 F HN 0.476 nan 8.300 nan 0.000 0.464 288 I N 2.447 122.755 120.570 -0.436 0.000 3.170 288 I HA 1.004 5.174 4.170 0.000 0.000 0.312 288 I C -0.372 175.609 176.117 -0.227 0.000 1.085 288 I CA -1.034 60.094 61.300 -0.287 0.000 0.999 288 I CB 2.136 40.072 38.000 -0.107 0.000 1.233 288 I HN 0.584 nan 8.210 nan 0.000 0.467 289 G N 1.459 110.264 108.800 0.009 0.000 2.453 289 G HA2 0.598 4.558 3.960 0.000 0.000 0.323 289 G HA3 0.598 4.558 3.960 0.000 0.000 0.323 289 G C -1.744 173.236 174.900 0.133 0.000 1.198 289 G CA -0.756 44.440 45.100 0.160 0.000 0.959 289 G HN 0.803 nan 8.290 nan 0.000 0.482 290 K N 0.740 121.159 120.400 0.033 0.000 2.513 290 K HA 0.572 4.892 4.320 0.000 0.000 0.251 290 K C -1.667 174.895 176.600 -0.063 0.000 0.939 290 K CA -0.585 55.713 56.287 0.018 0.000 0.793 290 K CB 2.604 35.106 32.500 0.003 0.000 1.241 290 K HN 0.294 nan 8.250 nan 0.000 0.431 291 V N 3.548 123.443 119.914 -0.031 0.000 2.443 291 V HA 0.238 4.358 4.120 0.000 0.000 0.293 291 V C -0.938 175.130 176.094 -0.043 0.000 1.021 291 V CA -0.800 61.452 62.300 -0.079 0.000 0.848 291 V CB 1.554 33.332 31.823 -0.076 0.000 0.998 291 V HN 0.763 nan 8.190 nan 0.000 0.424 292 D N 4.180 124.545 120.400 -0.057 0.000 2.472 292 D HA 0.258 4.898 4.640 0.000 0.000 0.234 292 D C 0.980 177.256 176.300 -0.040 0.000 1.088 292 D CA -0.242 53.738 54.000 -0.035 0.000 0.882 292 D CB 2.076 42.858 40.800 -0.031 0.000 1.037 292 D HN 0.259 nan 8.370 nan 0.000 0.520 293 V N 3.753 123.648 119.914 -0.032 0.000 2.324 293 V HA -0.302 3.818 4.120 0.000 0.000 0.250 293 V C 2.602 178.680 176.094 -0.027 0.000 1.060 293 V CA 2.267 64.548 62.300 -0.032 0.000 1.042 293 V CB -0.798 31.012 31.823 -0.023 0.000 0.650 293 V HN 0.635 nan 8.190 nan 0.000 0.450 294 A N 0.885 123.693 122.820 -0.019 0.000 1.851 294 A HA -0.245 4.075 4.320 0.000 0.000 0.216 294 A C 2.354 179.927 177.584 -0.019 0.000 1.195 294 A CA 2.711 54.739 52.037 -0.016 0.000 0.622 294 A CB -1.031 17.962 19.000 -0.011 0.000 0.831 294 A HN 0.658 nan 8.150 nan 0.000 0.444 295 T N -3.690 110.851 114.554 -0.022 0.000 3.188 295 T HA 0.238 4.588 4.350 0.000 0.000 0.250 295 T C 0.510 175.193 174.700 -0.029 0.000 1.077 295 T CA 0.553 62.640 62.100 -0.022 0.000 0.967 295 T CB -0.423 68.433 68.868 -0.020 0.000 1.006 295 T HN 0.516 nan 8.240 nan 0.000 0.552 296 K N 0.884 121.262 120.400 -0.037 0.000 3.020 296 K HA -0.151 4.169 4.320 0.000 0.000 0.266 296 K C -0.348 176.216 176.600 -0.061 0.000 1.067 296 K CA 0.467 56.725 56.287 -0.049 0.000 0.780 296 K CB -2.012 30.466 32.500 -0.037 0.000 1.220 296 K HN 0.512 nan 8.250 nan 0.000 0.483 297 S N 0.118 115.780 115.700 -0.063 0.000 2.616 297 S HA 0.623 5.093 4.470 0.000 0.000 0.277 297 S C 0.063 174.582 174.600 -0.135 0.000 1.234 297 S CA -0.790 57.366 58.200 -0.073 0.000 1.028 297 S CB 2.372 65.543 63.200 -0.047 0.000 0.988 297 S HN 0.129 nan 8.310 nan 0.000 0.522 298 V N 1.550 121.348 119.914 -0.195 0.000 3.048 298 V HA 0.845 4.965 4.120 0.000 0.000 0.303 298 V C -0.782 175.106 176.094 -0.343 0.000 1.214 298 V CA -0.640 61.431 62.300 -0.382 0.000 0.984 298 V CB 2.247 33.631 31.823 -0.732 0.000 1.054 298 V HN 1.105 nan 8.190 nan 0.000 0.430 299 S N 1.567 117.091 115.700 -0.293 0.000 2.611 299 S HA 0.824 5.294 4.470 0.000 0.000 0.270 299 S C -1.357 173.237 174.600 -0.009 0.000 1.131 299 S CA -0.296 57.883 58.200 -0.035 0.000 0.826 299 S CB 1.634 64.838 63.200 0.006 0.000 1.095 299 S HN 2.077 nan 8.310 nan 0.000 0.461 300 V N -1.015 118.930 119.914 0.052 0.000 2.888 300 V HA 1.032 5.152 4.120 0.000 0.000 0.309 300 V C -0.019 175.920 176.094 -0.259 0.000 1.114 300 V CA 0.752 62.979 62.300 -0.121 0.000 0.940 300 V CB 1.105 32.919 31.823 -0.015 0.000 1.021 300 V HN 2.444 nan 8.190 nan 0.000 0.426 301 G N 3.897 112.316 108.800 -0.635 0.000 2.336 301 G HA2 0.341 4.301 3.960 0.000 0.000 0.286 301 G HA3 0.341 4.301 3.960 0.000 0.000 0.286 301 G C -1.351 173.297 174.900 -0.421 0.000 1.269 301 G CA -0.428 44.396 45.100 -0.460 0.000 0.873 301 G HN 0.998 nan 8.290 nan 0.000 0.494 302 I N 0.418 120.968 120.570 -0.032 0.000 2.834 302 I HA 0.676 4.846 4.170 0.000 0.000 0.305 302 I C 0.184 176.293 176.117 -0.013 0.000 1.008 302 I CA -0.343 60.961 61.300 0.007 0.000 1.273 302 I CB 1.738 39.815 38.000 0.127 0.000 1.432 302 I HN 0.682 nan 8.210 nan 0.000 0.557 303 E N 2.885 123.097 120.200 0.021 0.000 2.422 303 E HA 0.262 4.612 4.350 0.000 0.000 0.289 303 E C -1.662 174.947 176.600 0.014 0.000 0.985 303 E CA -0.797 55.592 56.400 -0.019 0.000 0.812 303 E CB 1.667 31.343 29.700 -0.041 0.000 1.226 303 E HN 0.436 nan 8.360 nan 0.000 0.419 304 K N 2.569 122.897 120.400 -0.121 0.000 2.205 304 K HA 0.375 4.695 4.320 0.000 0.000 0.279 304 K C -1.097 175.324 176.600 -0.299 0.000 1.027 304 K CA -0.297 55.945 56.287 -0.075 0.000 0.932 304 K CB 0.796 33.251 32.500 -0.075 0.000 1.032 304 K HN 0.289 nan 8.250 nan 0.000 0.466 305 Y N 0.196 120.459 120.300 -0.062 0.000 2.524 305 Y HA 0.140 4.691 4.550 0.000 0.000 0.344 305 Y C 0.395 176.262 175.900 -0.055 0.000 1.012 305 Y CA -0.855 57.167 58.100 -0.129 0.000 1.068 305 Y CB 1.544 39.883 38.460 -0.202 0.000 1.249 305 Y HN 0.596 nan 8.280 nan 0.000 0.468 306 D N 0.184 120.644 120.400 0.101 0.000 2.358 306 D HA -0.019 4.621 4.640 0.000 0.000 0.244 306 D C 0.248 176.683 176.300 0.226 0.000 1.163 306 D CA 0.138 54.160 54.000 0.036 0.000 0.945 306 D CB 0.829 41.645 40.800 0.026 0.000 1.152 306 D HN 0.533 nan 8.370 nan 0.000 0.451 307 Y N 0.354 120.716 120.300 0.103 0.000 2.224 307 Y HA -0.166 4.384 4.550 0.000 0.000 0.289 307 Y C 2.620 178.577 175.900 0.094 0.000 1.146 307 Y CA 1.000 59.155 58.100 0.091 0.000 1.182 307 Y CB -0.981 37.513 38.460 0.056 0.000 0.983 307 Y HN 0.306 nan 8.280 nan 0.000 0.524 308 S N -1.001 114.844 115.700 0.241 0.000 2.603 308 S HA -0.062 4.408 4.470 0.000 0.000 0.220 308 S C 0.645 175.315 174.600 0.117 0.000 0.967 308 S CA -0.158 58.126 58.200 0.140 0.000 0.920 308 S CB -0.777 62.474 63.200 0.085 0.000 0.773 308 S HN 0.371 nan 8.310 nan 0.000 0.529 309 H N 2.514 121.641 119.070 0.094 0.000 2.652 309 H HA 0.256 4.812 4.556 0.000 0.000 0.349 309 H C -1.995 173.355 175.328 0.037 0.000 1.099 309 H CA -1.488 54.590 56.048 0.049 0.000 1.417 309 H CB 1.503 31.332 29.762 0.113 0.000 1.457 309 H HN -0.007 nan 8.280 nan 0.000 0.568 310 P HA -0.166 nan 4.420 nan 0.000 0.217 310 P C 1.101 178.612 177.300 0.351 0.000 1.148 310 P CA 1.106 64.240 63.100 0.056 0.000 0.828 310 P CB 0.047 31.685 31.700 -0.104 0.000 0.783 311 F N -0.921 119.186 119.950 0.262 0.000 2.604 311 F HA 0.124 4.651 4.527 0.000 0.000 0.298 311 F C 2.140 177.910 175.800 -0.049 0.000 1.131 311 F CA 0.024 57.977 58.000 -0.078 0.000 1.457 311 F CB -1.547 37.080 39.000 -0.621 0.000 1.095 311 F HN -0.071 nan 8.300 nan 0.000 0.574 312 A N -1.187 121.793 122.820 0.267 0.000 2.195 312 A HA 0.132 4.452 4.320 0.000 0.000 0.210 312 A C 1.120 178.780 177.584 0.126 0.000 1.165 312 A CA 0.310 52.470 52.037 0.205 0.000 0.806 312 A CB -0.363 18.812 19.000 0.291 0.000 0.847 312 A HN 0.080 nan 8.150 nan 0.000 0.482 313 S N 0.854 116.625 115.700 0.118 0.000 2.217 313 S HA 0.607 5.077 4.470 0.000 0.000 0.168 313 S C -0.503 174.127 174.600 0.050 0.000 1.526 313 S CA -0.370 57.870 58.200 0.067 0.000 1.150 313 S CB -0.183 63.052 63.200 0.059 0.000 1.158 313 S HN 0.344 nan 8.310 nan 0.000 0.473 314 L N 1.372 122.617 121.223 0.036 0.000 2.341 314 L HA 0.671 5.011 4.340 0.000 0.000 0.267 314 L C -0.145 176.734 176.870 0.016 0.000 1.009 314 L CA -1.106 53.743 54.840 0.016 0.000 0.819 314 L CB 1.365 43.419 42.059 -0.008 0.000 1.323 314 L HN 0.087 nan 8.230 nan 0.000 0.425 315 K N 0.477 120.885 120.400 0.013 0.000 2.221 315 K HA 0.576 4.896 4.320 0.000 0.000 0.243 315 K C 0.569 177.191 176.600 0.036 0.000 0.968 315 K CA 0.107 56.407 56.287 0.023 0.000 0.846 315 K CB 1.601 34.112 32.500 0.018 0.000 1.141 315 K HN 0.747 nan 8.250 nan 0.000 0.434 316 G N 1.627 110.466 108.800 0.064 0.000 2.752 316 G HA2 -0.392 3.568 3.960 0.000 0.000 0.349 316 G HA3 -0.392 3.568 3.960 0.000 0.000 0.349 316 G C 0.424 175.407 174.900 0.138 0.000 1.181 316 G CA 1.578 46.744 45.100 0.109 0.000 0.949 316 G HN 0.820 nan 8.290 nan 0.000 0.562 317 S N 0.249 115.983 115.700 0.057 0.000 3.021 317 S HA 0.413 4.883 4.470 0.000 0.000 0.252 317 S C -0.213 174.386 174.600 -0.002 0.000 0.996 317 S CA 0.567 58.795 58.200 0.047 0.000 1.084 317 S CB 0.685 63.866 63.200 -0.032 0.000 1.021 317 S HN 0.548 nan 8.310 nan 0.000 0.566 318 D N 3.058 123.452 120.400 -0.011 0.000 2.515 318 D HA 0.069 4.709 4.640 0.000 0.000 0.230 318 D C 0.155 176.418 176.300 -0.063 0.000 1.181 318 D CA 0.940 54.920 54.000 -0.034 0.000 0.875 318 D CB 0.259 41.039 40.800 -0.033 0.000 1.213 318 D HN 0.483 nan 8.370 nan 0.000 0.478 319 N N -0.821 117.834 118.700 -0.076 0.000 2.483 319 N HA 0.609 5.349 4.740 0.000 0.000 0.285 319 N C -1.127 174.274 175.510 -0.181 0.000 1.210 319 N CA -0.792 52.179 53.050 -0.132 0.000 0.931 319 N CB 1.696 40.147 38.487 -0.061 0.000 1.220 319 N HN 0.028 nan 8.380 nan 0.000 0.542 320 V N 0.993 120.714 119.914 -0.321 0.000 3.048 320 V HA 0.542 4.663 4.120 0.000 0.000 0.303 320 V C -0.837 175.064 176.094 -0.321 0.000 1.214 320 V CA -0.798 61.337 62.300 -0.275 0.000 0.984 320 V CB 2.273 33.878 31.823 -0.365 0.000 1.054 320 V HN 0.601 nan 8.190 nan 0.000 0.430 321 I N 1.819 122.344 120.570 -0.075 0.000 2.586 321 I HA 0.576 4.747 4.170 0.000 0.000 0.288 321 I C -0.724 175.470 176.117 0.128 0.000 1.147 321 I CA 0.017 61.325 61.300 0.014 0.000 1.047 321 I CB 2.121 40.187 38.000 0.111 0.000 1.244 321 I HN 0.717 nan 8.210 nan 0.000 0.429 322 S N 7.919 123.739 115.700 0.200 0.000 2.438 322 S HA 0.630 5.100 4.470 0.000 0.000 0.293 322 S C -0.546 174.119 174.600 0.108 0.000 1.141 322 S CA -0.550 57.731 58.200 0.135 0.000 1.080 322 S CB 0.356 63.623 63.200 0.111 0.000 0.978 322 S HN 0.453 nan 8.310 nan 0.000 0.479 323 I N 4.905 125.519 120.570 0.073 0.000 2.359 323 I HA 0.383 4.553 4.170 0.000 0.000 0.284 323 I C -0.046 176.103 176.117 0.052 0.000 1.018 323 I CA -0.645 60.698 61.300 0.072 0.000 1.173 323 I CB 1.243 39.302 38.000 0.097 0.000 1.326 323 I HN 0.429 nan 8.210 nan 0.000 0.462 324 K N 5.578 126.019 120.400 0.068 0.000 2.183 324 K HA 0.611 4.931 4.320 0.000 0.000 0.274 324 K C -0.142 176.517 176.600 0.097 0.000 1.009 324 K CA -0.237 56.103 56.287 0.087 0.000 0.888 324 K CB 1.255 33.793 32.500 0.064 0.000 1.078 324 K HN 0.755 nan 8.250 nan 0.000 0.459 325 T N -0.412 114.234 114.554 0.153 0.000 2.716 325 T HA 0.260 4.610 4.350 0.000 0.000 0.286 325 T C 0.940 175.697 174.700 0.096 0.000 1.052 325 T CA -0.888 61.288 62.100 0.128 0.000 1.024 325 T CB 1.128 70.108 68.868 0.185 0.000 1.349 325 T HN 0.592 nan 8.240 nan 0.000 0.525 326 K N 0.177 120.608 120.400 0.052 0.000 2.020 326 K HA -0.128 4.192 4.320 0.000 0.000 0.212 326 K C 2.160 178.754 176.600 -0.010 0.000 1.050 326 K CA 1.634 57.929 56.287 0.015 0.000 0.929 326 K CB -0.120 32.379 32.500 -0.001 0.000 0.714 326 K HN 0.567 nan 8.250 nan 0.000 0.443 327 R N -1.359 119.113 120.500 -0.047 0.000 2.246 327 R HA 0.011 4.351 4.340 0.000 0.000 0.199 327 R C 0.220 176.373 176.300 -0.244 0.000 0.984 327 R CA 0.346 56.342 56.100 -0.173 0.000 1.015 327 R CB 0.203 30.329 30.300 -0.291 0.000 0.930 327 R HN 0.174 nan 8.270 nan 0.000 0.475 328 Y N 1.044 121.357 120.300 0.021 0.000 2.921 328 Y HA 0.157 4.707 4.550 0.000 0.000 0.346 328 Y C 1.152 177.065 175.900 0.022 0.000 1.182 328 Y CA -0.474 57.646 58.100 0.034 0.000 1.319 328 Y CB 0.879 39.376 38.460 0.063 0.000 1.403 328 Y HN -0.040 nan 8.280 nan 0.000 0.554 329 T N -0.309 114.310 114.554 0.108 0.000 2.665 329 T HA -0.227 4.123 4.350 0.000 0.000 0.268 329 T C 0.556 175.303 174.700 0.078 0.000 1.035 329 T CA 1.292 63.432 62.100 0.068 0.000 1.151 329 T CB -0.236 68.651 68.868 0.032 0.000 0.862 329 T HN 0.517 nan 8.240 nan 0.000 0.438 330 N N 2.121 120.880 118.700 0.098 0.000 2.434 330 N HA 0.254 4.994 4.740 0.000 0.000 0.272 330 N C -2.853 172.720 175.510 0.104 0.000 1.040 330 N CA -1.722 51.371 53.050 0.072 0.000 0.956 330 N CB 1.286 39.807 38.487 0.057 0.000 1.108 330 N HN 0.103 nan 8.380 nan 0.000 0.481 331 P HA -0.102 nan 4.420 nan 0.000 0.267 331 P C 0.507 177.794 177.300 -0.022 0.000 1.195 331 P CA -0.037 63.075 63.100 0.020 0.000 0.773 331 P CB 0.756 32.448 31.700 -0.014 0.000 0.837 332 V N 1.850 121.706 119.914 -0.096 0.000 3.406 332 V HA -0.090 4.030 4.120 0.000 0.000 0.263 332 V C 0.333 176.357 176.094 -0.116 0.000 1.172 332 V CA 0.387 62.578 62.300 -0.182 0.000 1.140 332 V CB -0.633 30.991 31.823 -0.331 0.000 0.784 332 V HN 0.414 nan 8.190 nan 0.000 0.467 333 V N 2.875 122.760 119.914 -0.048 0.000 4.870 333 V HA -0.229 3.891 4.120 0.000 0.000 0.435 333 V C -0.169 175.898 176.094 -0.044 0.000 0.743 333 V CA 0.626 62.918 62.300 -0.012 0.000 1.662 333 V CB -1.391 30.424 31.823 -0.013 0.000 1.945 333 V HN 0.301 nan 8.190 nan 0.000 0.485 334 I N 5.624 126.176 120.570 -0.030 0.000 2.406 334 I HA 0.626 4.796 4.170 0.000 0.000 0.290 334 I C 0.119 176.218 176.117 -0.030 0.000 0.999 334 I CA -0.195 61.069 61.300 -0.060 0.000 1.124 334 I CB 1.732 39.687 38.000 -0.076 0.000 1.289 334 I HN 0.996 nan 8.210 nan 0.000 0.441 335 Q N 4.859 124.638 119.800 -0.035 0.000 2.359 335 Q HA 0.874 5.214 4.340 0.000 0.000 0.274 335 Q C -0.831 175.149 176.000 -0.032 0.000 1.074 335 Q CA -0.843 54.940 55.803 -0.033 0.000 0.810 335 Q CB 3.363 32.089 28.738 -0.019 0.000 1.342 335 Q HN 0.830 nan 8.270 nan 0.000 0.427 336 G N 0.428 109.209 108.800 -0.033 0.000 2.315 336 G HA2 0.476 4.437 3.960 0.000 0.000 0.294 336 G HA3 0.476 4.437 3.960 0.000 0.000 0.294 336 G C -1.523 173.363 174.900 -0.023 0.000 1.300 336 G CA -0.527 44.558 45.100 -0.025 0.000 0.843 336 G HN 0.919 nan 8.290 nan 0.000 0.527 337 A N -0.445 122.364 122.820 -0.017 0.000 2.545 337 A HA 0.519 4.839 4.320 0.000 0.000 0.253 337 A C 1.392 178.973 177.584 -0.004 0.000 1.074 337 A CA 1.205 53.232 52.037 -0.017 0.000 0.760 337 A CB 0.090 19.079 19.000 -0.018 0.000 1.005 337 A HN 2.128 nan 8.150 nan 0.000 0.506 338 G N 1.133 109.934 108.800 0.001 0.000 3.337 338 G HA2 0.537 4.497 3.960 0.000 0.000 0.246 338 G HA3 0.537 4.497 3.960 0.000 0.000 0.246 338 G C 0.261 175.180 174.900 0.031 0.000 1.131 338 G CA 0.829 45.946 45.100 0.028 0.000 0.773 338 G HN 1.598 nan 8.290 nan 0.000 0.544 339 A N -1.354 121.471 122.820 0.009 0.000 2.608 339 A HA 0.905 5.225 4.320 0.000 0.000 0.292 339 A C -0.180 177.400 177.584 -0.007 0.000 1.066 339 A CA -0.006 52.035 52.037 0.008 0.000 0.676 339 A CB 1.000 19.999 19.000 -0.001 0.000 1.277 339 A HN 1.836 nan 8.150 nan 0.000 0.413 340 G N -1.342 107.463 108.800 0.009 0.000 2.535 340 G HA2 0.546 4.506 3.960 0.000 0.000 0.662 340 G HA3 0.546 4.506 3.960 0.000 0.000 0.662 340 G C 0.459 175.379 174.900 0.034 0.000 1.417 340 G CA 0.513 45.621 45.100 0.014 0.000 0.866 340 G HN 2.170 nan 8.290 nan 0.000 0.647 341 A N 1.558 124.406 122.820 0.046 0.000 1.829 341 A HA 0.336 4.656 4.320 0.000 0.000 0.216 341 A C 3.042 180.662 177.584 0.059 0.000 1.207 341 A CA 3.770 55.843 52.037 0.060 0.000 0.622 341 A CB -1.236 17.806 19.000 0.070 0.000 0.846 341 A HN 2.614 nan 8.150 nan 0.000 0.447 342 A N -0.808 122.042 122.820 0.049 0.000 1.894 342 A HA -0.201 4.119 4.320 0.000 0.000 0.220 342 A C 2.279 179.882 177.584 0.032 0.000 1.237 342 A CA 2.684 54.744 52.037 0.038 0.000 0.660 342 A CB -1.416 17.600 19.000 0.027 0.000 0.835 342 A HN 0.623 nan 8.150 nan 0.000 0.461 343 V N -0.533 119.396 119.914 0.026 0.000 2.287 343 V HA -0.256 3.864 4.120 0.000 0.000 0.248 343 V C 2.768 178.882 176.094 0.032 0.000 1.053 343 V CA 2.595 64.907 62.300 0.021 0.000 1.027 343 V CB -1.301 30.530 31.823 0.013 0.000 0.646 343 V HN 0.684 nan 8.190 nan 0.000 0.447 344 T N 0.300 114.880 114.554 0.043 0.000 2.737 344 T HA -0.110 4.241 4.350 0.000 0.000 0.265 344 T C 2.082 176.830 174.700 0.080 0.000 1.038 344 T CA 1.496 63.629 62.100 0.055 0.000 1.144 344 T CB -0.481 68.421 68.868 0.057 0.000 0.866 344 T HN 0.558 nan 8.240 nan 0.000 0.434 345 A N 1.641 124.521 122.820 0.100 0.000 1.940 345 A HA 0.087 4.407 4.320 0.000 0.000 0.219 345 A C 2.624 180.295 177.584 0.146 0.000 1.176 345 A CA 1.861 54.001 52.037 0.172 0.000 0.631 345 A CB -1.105 17.997 19.000 0.169 0.000 0.814 345 A HN 0.517 nan 8.150 nan 0.000 0.446 346 A N -0.705 122.152 122.820 0.062 0.000 2.070 346 A HA 0.145 4.465 4.320 0.000 0.000 0.220 346 A C 2.256 179.862 177.584 0.038 0.000 1.159 346 A CA 1.817 53.867 52.037 0.020 0.000 0.656 346 A CB -1.059 17.941 19.000 -0.001 0.000 0.800 346 A HN 0.680 nan 8.150 nan 0.000 0.453 347 G N -0.609 108.226 108.800 0.059 0.000 2.395 347 G HA2 -0.007 3.953 3.960 0.000 0.000 0.214 347 G HA3 -0.007 3.953 3.960 0.000 0.000 0.214 347 G C 1.478 176.426 174.900 0.080 0.000 1.177 347 G CA 1.039 46.171 45.100 0.053 0.000 0.794 347 G HN 0.282 nan 8.290 nan 0.000 0.532 348 V N 0.997 120.984 119.914 0.121 0.000 2.255 348 V HA -0.158 3.962 4.120 0.000 0.000 0.247 348 V C 2.694 178.928 176.094 0.234 0.000 1.051 348 V CA 1.675 64.060 62.300 0.142 0.000 1.018 348 V CB -0.645 31.240 31.823 0.104 0.000 0.641 348 V HN 0.313 nan 8.190 nan 0.000 0.445 349 L N 1.504 122.915 121.223 0.315 0.000 2.042 349 L HA -0.064 4.276 4.340 0.000 0.000 0.210 349 L C 2.362 179.242 176.870 0.018 0.000 1.076 349 L CA 2.379 57.311 54.840 0.153 0.000 0.749 349 L CB -1.346 40.628 42.059 -0.140 0.000 0.893 349 L HN 0.305 nan 8.230 nan 0.000 0.432 350 G N -1.508 107.300 108.800 0.014 0.000 2.432 350 G HA2 -0.281 3.679 3.960 0.000 0.000 0.219 350 G HA3 -0.281 3.679 3.960 0.000 0.000 0.219 350 G C 1.234 176.138 174.900 0.006 0.000 1.135 350 G CA 0.914 46.010 45.100 -0.007 0.000 0.767 350 G HN 0.406 nan 8.290 nan 0.000 0.550 351 D N -0.262 120.161 120.400 0.037 0.000 2.194 351 D HA -0.011 4.630 4.640 0.000 0.000 0.204 351 D C 2.741 178.984 176.300 -0.096 0.000 0.964 351 D CA 0.198 54.206 54.000 0.014 0.000 0.846 351 D CB 0.003 40.865 40.800 0.105 0.000 0.962 351 D HN 0.189 nan 8.370 nan 0.000 0.490 352 V N 0.906 120.825 119.914 0.009 0.000 2.343 352 V HA -0.215 3.905 4.120 0.000 0.000 0.247 352 V C 2.412 178.548 176.094 0.070 0.000 1.051 352 V CA 1.110 63.446 62.300 0.060 0.000 1.036 352 V CB -0.362 31.560 31.823 0.165 0.000 0.654 352 V HN 0.207 nan 8.190 nan 0.000 0.451 353 I N -0.226 120.344 120.570 -0.000 0.000 2.099 353 I HA -0.296 3.874 4.170 0.000 0.000 0.239 353 I C 2.618 178.728 176.117 -0.011 0.000 1.066 353 I CA 1.871 63.189 61.300 0.030 0.000 1.324 353 I CB -0.543 37.423 38.000 -0.056 0.000 1.037 353 I HN 0.239 nan 8.210 nan 0.000 0.401 354 K N 0.764 121.108 120.400 -0.094 0.000 2.059 354 K HA -0.218 4.103 4.320 0.000 0.000 0.212 354 K C 2.051 178.446 176.600 -0.342 0.000 1.050 354 K CA 1.745 57.931 56.287 -0.168 0.000 0.927 354 K CB -0.338 32.084 32.500 -0.130 0.000 0.714 354 K HN 0.324 nan 8.250 nan 0.000 0.447 355 I N 0.714 120.983 120.570 -0.503 0.000 2.202 355 I HA -0.255 3.915 4.170 0.000 0.000 0.242 355 I C 2.493 178.445 176.117 -0.275 0.000 1.091 355 I CA 1.077 62.043 61.300 -0.558 0.000 1.368 355 I CB -0.415 37.310 38.000 -0.458 0.000 1.058 355 I HN 0.170 nan 8.210 nan 0.000 0.410 356 A N 0.157 122.911 122.820 -0.111 0.000 2.024 356 A HA -0.249 4.071 4.320 0.000 0.000 0.220 356 A C 2.214 179.739 177.584 -0.098 0.000 1.164 356 A CA 1.566 53.550 52.037 -0.089 0.000 0.643 356 A CB -0.523 18.423 19.000 -0.090 0.000 0.806 356 A HN 0.530 nan 8.150 nan 0.000 0.451 357 Q N -1.354 118.393 119.800 -0.088 0.000 2.187 357 Q HA -0.016 4.324 4.340 0.000 0.000 0.199 357 Q C 2.221 178.164 176.000 -0.095 0.000 0.957 357 Q CA 1.005 56.766 55.803 -0.070 0.000 0.857 357 Q CB -0.063 28.647 28.738 -0.047 0.000 0.929 357 Q HN 0.642 nan 8.270 nan 0.000 0.453 358 R N 0.139 120.528 120.500 -0.185 0.000 2.235 358 R HA 0.045 4.385 4.340 0.000 0.000 0.213 358 R C 0.460 176.738 176.300 -0.037 0.000 1.059 358 R CA 0.104 56.078 56.100 -0.211 0.000 0.997 358 R CB 0.160 30.092 30.300 -0.614 0.000 0.884 358 R HN 0.106 nan 8.270 nan 0.000 0.462 359 L N 0.000 121.218 121.223 -0.008 0.000 2.949 359 L HA 0.000 4.340 4.340 0.000 0.000 0.249 359 L CA 0.000 54.894 54.840 0.091 0.000 0.813 359 L CB 0.000 42.095 42.059 0.060 0.000 0.961 359 L HN 0.000 nan 8.230 nan 0.000 0.502