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 3d85_1_D DATA FIRST_RESID 1 DATA SEQUENCE IWELKKDVYV VELDWYPDAP GEMVVLTcDT PEEDGITWTL DQSSEVLGSG DATA SEQUENCE KTLTIQVKEF GDAGQYTcHK GGEVLSHSLL LLHKKEDGIW STDILKDQKX DATA SEQUENCE XXNKTFLRcE AKNYSGRFTc WWLTTISTDL TFSVKSSRGS SDPQGVTcGA DATA SEQUENCE ATLSAERVRX XNKEYEYSVE cQEDSACPAA EESLPIEVMV DAVHKLKYEQ DATA SEQUENCE YTSSFFIRDI IKPDPPKNLQ LKPLXXXXQV EVSWEYPDTW STPHSYFSLT DATA SEQUENCE FCVQVQGXXX XXXKDRVFTD KTSATVIcRK NASISVRAQD RYYSSSWSEW DATA SEQUENCE ASVPc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.239 176.117 0.203 0.000 1.063 1 I CA 0.000 61.347 61.300 0.079 0.000 1.566 1 I CB 0.000 37.986 38.000 -0.023 0.000 1.214 2 W N 5.419 126.746 121.300 0.045 0.000 3.031 2 W HA 0.607 5.267 4.660 0.000 0.000 0.337 2 W C -1.709 174.821 176.519 0.018 0.000 1.187 2 W CA -0.806 56.554 57.345 0.025 0.000 1.166 2 W CB 0.908 30.347 29.460 -0.036 0.000 1.437 2 W HN 0.462 nan 8.180 nan 0.000 0.551 3 E N 2.040 122.367 120.200 0.211 0.000 2.167 3 E HA 0.125 4.475 4.350 0.000 0.000 0.284 3 E C 0.596 177.157 176.600 -0.066 0.000 1.016 3 E CA -0.510 55.839 56.400 -0.085 0.000 0.817 3 E CB 2.503 32.162 29.700 -0.068 0.000 1.080 3 E HN 0.354 nan 8.360 nan 0.000 0.397 4 L N 4.743 125.748 121.223 -0.364 0.000 2.095 4 L HA 0.002 4.342 4.340 0.000 0.000 0.204 4 L C 0.378 177.185 176.870 -0.105 0.000 1.080 4 L CA 1.767 56.459 54.840 -0.247 0.000 0.759 4 L CB -0.058 41.733 42.059 -0.446 0.000 0.914 4 L HN 0.524 nan 8.230 nan 0.000 0.439 5 K N -1.889 118.399 120.400 -0.187 0.000 2.556 5 K HA 0.248 4.568 4.320 0.000 0.000 0.289 5 K C -0.905 175.582 176.600 -0.189 0.000 1.040 5 K CA -1.039 55.172 56.287 -0.127 0.000 0.894 5 K CB 0.759 33.206 32.500 -0.088 0.000 1.547 5 K HN -0.250 nan 8.250 nan 0.000 0.417 6 K N 1.189 121.516 120.400 -0.123 0.000 2.466 6 K HA -0.105 4.215 4.320 0.000 0.000 0.278 6 K C -0.715 175.784 176.600 -0.168 0.000 1.048 6 K CA 1.369 57.584 56.287 -0.120 0.000 1.088 6 K CB -0.235 32.232 32.500 -0.055 0.000 0.884 6 K HN 0.676 nan 8.250 nan 0.000 0.478 7 D N 0.962 121.217 120.400 -0.240 0.000 3.090 7 D HA -0.152 4.488 4.640 0.000 0.000 0.215 7 D C -1.037 175.082 176.300 -0.301 0.000 1.140 7 D CA 0.894 54.789 54.000 -0.174 0.000 0.937 7 D CB -1.052 39.754 40.800 0.011 0.000 1.108 7 D HN 0.181 nan 8.370 nan 0.000 0.420 8 V N 1.068 120.626 119.914 -0.593 0.000 2.483 8 V HA 0.469 4.589 4.120 0.000 0.000 0.297 8 V C -0.353 175.289 176.094 -0.752 0.000 1.027 8 V CA -0.784 61.240 62.300 -0.459 0.000 0.855 8 V CB 1.501 33.159 31.823 -0.275 0.000 0.995 8 V HN -0.020 nan 8.190 nan 0.000 0.424 9 Y N 2.723 122.894 120.300 -0.215 0.000 2.468 9 Y HA 0.736 5.286 4.550 -0.000 0.000 0.342 9 Y C -0.038 175.576 175.900 -0.478 0.000 1.021 9 Y CA -1.167 56.737 58.100 -0.327 0.000 1.079 9 Y CB 2.192 40.533 38.460 -0.198 0.000 1.226 9 Y HN 0.348 nan 8.280 nan 0.000 0.460 10 V N 3.613 123.128 119.914 -0.664 0.000 2.384 10 V HA 0.411 4.531 4.120 0.000 0.000 0.287 10 V C -0.688 175.127 176.094 -0.464 0.000 1.020 10 V CA -0.916 60.903 62.300 -0.803 0.000 0.850 10 V CB 1.470 32.286 31.823 -1.679 0.000 0.987 10 V HN 0.545 nan 8.190 nan 0.000 0.436 11 V N 4.853 124.662 119.914 -0.175 0.000 2.347 11 V HA 0.348 4.468 4.120 0.000 0.000 0.280 11 V C 0.218 176.365 176.094 0.088 0.000 1.021 11 V CA -0.684 61.600 62.300 -0.028 0.000 0.847 11 V CB 1.211 33.023 31.823 -0.018 0.000 0.990 11 V HN 0.885 nan 8.190 nan 0.000 0.444 12 E N 5.768 126.081 120.200 0.188 0.000 2.194 12 E HA 0.498 4.848 4.350 0.000 0.000 0.284 12 E C -1.012 175.735 176.600 0.246 0.000 1.035 12 E CA -0.293 56.306 56.400 0.331 0.000 0.836 12 E CB 1.555 31.546 29.700 0.485 0.000 1.070 12 E HN 0.497 nan 8.360 nan 0.000 0.401 13 L N 2.695 124.062 121.223 0.241 0.000 2.362 13 L HA 0.283 4.623 4.340 0.000 0.000 0.275 13 L C -0.339 176.633 176.870 0.171 0.000 0.998 13 L CA -1.074 53.872 54.840 0.176 0.000 0.820 13 L CB 1.899 44.089 42.059 0.219 0.000 1.270 13 L HN 0.439 nan 8.230 nan 0.000 0.415 14 D N 2.081 122.537 120.400 0.095 0.000 2.338 14 D HA 0.101 4.741 4.640 0.000 0.000 0.255 14 D C -0.978 175.383 176.300 0.102 0.000 1.237 14 D CA 0.101 54.163 54.000 0.104 0.000 0.883 14 D CB 0.487 41.370 40.800 0.139 0.000 1.087 14 D HN 0.153 nan 8.370 nan 0.000 0.485 15 W N 6.092 127.367 121.300 -0.041 0.000 2.342 15 W HA 0.334 4.994 4.660 0.000 0.000 0.310 15 W C -0.880 175.675 176.519 0.061 0.000 1.128 15 W CA -0.373 56.933 57.345 -0.065 0.000 1.322 15 W CB -0.060 29.398 29.460 -0.004 0.000 1.251 15 W HN 0.248 nan 8.180 nan 0.000 0.439 16 Y N 2.953 123.178 120.300 -0.126 0.000 2.465 16 Y HA 0.436 4.986 4.550 0.000 0.000 0.323 16 Y C -2.706 173.066 175.900 -0.213 0.000 1.191 16 Y CA -3.461 54.566 58.100 -0.122 0.000 1.082 16 Y CB -0.140 38.294 38.460 -0.042 0.000 1.334 16 Y HN 0.133 nan 8.280 nan 0.000 0.449 17 P HA -0.014 nan 4.420 nan 0.000 0.258 17 P C -0.268 177.004 177.300 -0.047 0.000 1.136 17 P CA 1.477 64.525 63.100 -0.087 0.000 0.761 17 P CB 0.207 31.903 31.700 -0.006 0.000 0.724 18 D N 1.401 121.719 120.400 -0.136 0.000 2.922 18 D HA -0.117 4.523 4.640 0.000 0.000 0.252 18 D C 0.802 177.003 176.300 -0.166 0.000 1.070 18 D CA 0.893 54.831 54.000 -0.103 0.000 0.813 18 D CB -1.107 39.683 40.800 -0.017 0.000 1.046 18 D HN 0.612 nan 8.370 nan 0.000 0.429 19 A N 1.285 123.940 122.820 -0.276 0.000 5.519 19 A HA -0.253 4.067 4.320 0.000 0.000 0.421 19 A C -0.804 176.559 177.584 -0.369 0.000 1.640 19 A CA 1.855 53.701 52.037 -0.318 0.000 1.116 19 A CB -1.758 17.125 19.000 -0.194 0.000 1.482 19 A HN 0.413 nan 8.150 nan 0.000 0.506 20 P HA 0.231 nan 4.420 nan 0.000 0.224 20 P C 1.146 178.376 177.300 -0.117 0.000 1.157 20 P CA 1.986 65.015 63.100 -0.118 0.000 0.799 20 P CB -0.452 31.212 31.700 -0.061 0.000 0.809 21 G N 0.537 109.254 108.800 -0.139 0.000 2.593 21 G HA2 -0.226 3.734 3.960 0.000 0.000 0.237 21 G HA3 -0.226 3.734 3.960 0.000 0.000 0.237 21 G C -1.068 173.798 174.900 -0.057 0.000 1.312 21 G CA -0.022 45.021 45.100 -0.096 0.000 0.896 21 G HN 0.586 nan 8.290 nan 0.000 0.574 22 E N -1.099 119.073 120.200 -0.047 0.000 2.292 22 E HA 0.572 4.922 4.350 0.000 0.000 0.272 22 E C -0.030 176.534 176.600 -0.060 0.000 0.881 22 E CA -0.883 55.495 56.400 -0.038 0.000 0.754 22 E CB 1.298 30.989 29.700 -0.015 0.000 1.201 22 E HN 0.785 nan 8.360 nan 0.000 0.425 23 M N 4.893 124.454 119.600 -0.064 0.000 2.146 23 M HA 0.295 4.775 4.480 0.000 0.000 0.352 23 M C -1.652 174.581 176.300 -0.112 0.000 1.343 23 M CA -0.382 54.865 55.300 -0.089 0.000 1.115 23 M CB 0.697 33.248 32.600 -0.080 0.000 1.657 23 M HN 0.304 nan 8.290 nan 0.000 0.471 24 V N 6.305 126.125 119.914 -0.157 0.000 2.409 24 V HA 0.401 4.521 4.120 0.000 0.000 0.291 24 V C -0.534 175.400 176.094 -0.266 0.000 1.020 24 V CA -0.820 61.355 62.300 -0.208 0.000 0.848 24 V CB 1.678 33.362 31.823 -0.232 0.000 0.990 24 V HN 0.654 nan 8.190 nan 0.000 0.430 25 V N 6.736 126.499 119.914 -0.251 0.000 2.333 25 V HA 0.427 4.547 4.120 0.000 0.000 0.274 25 V C -0.027 175.879 176.094 -0.313 0.000 1.028 25 V CA -0.362 61.777 62.300 -0.268 0.000 0.851 25 V CB 1.200 32.913 31.823 -0.183 0.000 1.000 25 V HN 0.617 nan 8.190 nan 0.000 0.456 26 L N 4.468 125.440 121.223 -0.419 0.000 2.307 26 L HA 0.607 4.947 4.340 0.000 0.000 0.282 26 L C 0.264 177.013 176.870 -0.201 0.000 1.051 26 L CA -0.110 54.505 54.840 -0.375 0.000 0.804 26 L CB 1.808 43.520 42.059 -0.578 0.000 1.197 26 L HN 0.556 nan 8.230 nan 0.000 0.431 27 T N 0.992 115.571 114.554 0.041 0.000 2.792 27 T HA 0.160 4.510 4.350 0.000 0.000 0.280 27 T C -0.456 174.446 174.700 0.336 0.000 0.990 27 T CA -0.393 61.816 62.100 0.182 0.000 0.960 27 T CB 1.467 70.379 68.868 0.074 0.000 0.939 27 T HN 0.604 nan 8.240 nan 0.000 0.439 28 c N 3.486 122.327 118.600 0.400 0.000 2.648 28 c HA 0.155 4.725 4.570 0.000 0.000 0.419 28 c C 0.819 174.934 174.090 0.041 0.000 1.352 28 c CA -0.255 56.135 56.329 0.101 0.000 1.816 28 c CB -0.817 41.624 42.510 -0.116 0.000 2.598 28 c HN 0.868 nan 8.230 nan 0.000 0.598 29 D N 3.764 124.163 120.400 -0.002 0.000 2.470 29 D HA 0.315 4.955 4.640 0.000 0.000 0.226 29 D C -0.079 176.202 176.300 -0.032 0.000 1.196 29 D CA 0.736 54.737 54.000 0.001 0.000 0.979 29 D CB 0.104 40.911 40.800 0.012 0.000 1.059 29 D HN 0.750 nan 8.370 nan 0.000 0.515 30 T N 2.604 117.145 114.554 -0.021 0.000 2.977 30 T HA 0.286 4.636 4.350 0.000 0.000 0.345 30 T C -2.354 172.339 174.700 -0.013 0.000 1.562 30 T CA -1.028 61.054 62.100 -0.031 0.000 1.090 30 T CB 1.711 70.543 68.868 -0.059 0.000 1.383 30 T HN -0.015 nan 8.240 nan 0.000 0.484 31 P HA 0.113 nan 4.420 nan 0.000 0.229 31 P C 0.146 177.444 177.300 -0.004 0.000 1.160 31 P CA 0.409 63.507 63.100 -0.004 0.000 0.777 31 P CB 0.234 31.931 31.700 -0.005 0.000 0.814 32 E N 0.839 121.032 120.200 -0.012 0.000 2.418 32 E HA 0.001 4.351 4.350 0.000 0.000 0.261 32 E C 0.872 177.471 176.600 -0.002 0.000 1.070 32 E CA 0.466 56.859 56.400 -0.011 0.000 0.931 32 E CB 0.618 30.304 29.700 -0.023 0.000 0.954 32 E HN 0.358 nan 8.360 nan 0.000 0.439 33 E N 0.404 120.606 120.200 0.004 0.000 2.474 33 E HA 0.078 4.428 4.350 0.000 0.000 0.215 33 E C -0.425 176.187 176.600 0.019 0.000 0.867 33 E CA -0.017 56.393 56.400 0.016 0.000 1.135 33 E CB 0.662 30.372 29.700 0.017 0.000 1.147 33 E HN 0.420 nan 8.360 nan 0.000 0.534 34 D N 0.069 120.475 120.400 0.009 0.000 2.272 34 D HA 0.314 4.954 4.640 0.000 0.000 0.247 34 D C 0.756 177.058 176.300 0.003 0.000 0.990 34 D CA -0.305 53.702 54.000 0.011 0.000 0.931 34 D CB 1.703 42.508 40.800 0.008 0.000 1.195 34 D HN 0.160 nan 8.370 nan 0.000 0.477 35 G N 0.706 109.511 108.800 0.008 0.000 2.168 35 G HA2 -0.270 3.690 3.960 0.000 0.000 0.257 35 G HA3 -0.270 3.690 3.960 0.000 0.000 0.257 35 G C 0.176 175.070 174.900 -0.009 0.000 0.997 35 G CA -0.058 45.043 45.100 0.001 0.000 0.708 35 G HN 0.505 nan 8.290 nan 0.000 0.520 36 I N 1.662 122.228 120.570 -0.007 0.000 2.428 36 I HA 0.499 4.669 4.170 0.000 0.000 0.289 36 I C 1.022 177.121 176.117 -0.030 0.000 1.019 36 I CA 0.175 61.441 61.300 -0.058 0.000 1.351 36 I CB 1.393 39.348 38.000 -0.075 0.000 1.412 36 I HN 0.290 nan 8.210 nan 0.000 0.513 37 T N 0.713 115.215 114.554 -0.086 0.000 2.916 37 T HA 0.615 4.965 4.350 0.000 0.000 0.292 37 T C -1.243 173.396 174.700 -0.101 0.000 1.064 37 T CA -0.844 61.264 62.100 0.014 0.000 1.011 37 T CB 1.530 70.413 68.868 0.025 0.000 1.152 37 T HN 0.432 nan 8.240 nan 0.000 0.510 38 W N 0.722 122.118 121.300 0.159 0.000 2.819 38 W HA 0.631 5.291 4.660 0.000 0.000 0.337 38 W C -0.025 176.616 176.519 0.203 0.000 1.077 38 W CA -0.444 57.027 57.345 0.210 0.000 1.226 38 W CB 2.340 31.896 29.460 0.160 0.000 1.419 38 W HN 1.112 nan 8.180 nan 0.000 0.502 39 T N -0.203 114.626 114.554 0.459 0.000 2.887 39 T HA 0.796 5.146 4.350 0.000 0.000 0.292 39 T C -1.828 173.004 174.700 0.220 0.000 1.087 39 T CA -0.906 61.367 62.100 0.288 0.000 1.009 39 T CB 1.815 70.824 68.868 0.236 0.000 1.203 39 T HN 0.336 nan 8.240 nan 0.000 0.518 40 L N 1.726 122.977 121.223 0.047 0.000 2.362 40 L HA 0.619 4.959 4.340 0.000 0.000 0.275 40 L C -0.057 176.756 176.870 -0.095 0.000 0.998 40 L CA 0.558 55.288 54.840 -0.183 0.000 0.820 40 L CB 0.429 42.301 42.059 -0.312 0.000 1.270 40 L HN 0.986 nan 8.230 nan 0.000 0.415 41 D N 1.970 122.307 120.400 -0.104 0.000 3.452 41 D HA -0.266 4.374 4.640 0.000 0.000 0.164 41 D C 0.260 176.563 176.300 0.004 0.000 1.074 41 D CA 1.276 55.247 54.000 -0.048 0.000 1.069 41 D CB -0.176 40.587 40.800 -0.062 0.000 0.527 41 D HN 0.668 nan 8.370 nan 0.000 0.558 42 Q N 0.049 119.848 119.800 -0.001 0.000 2.360 42 Q HA 0.132 4.472 4.340 0.000 0.000 0.202 42 Q C 0.372 176.383 176.000 0.018 0.000 0.915 42 Q CA 0.230 56.042 55.803 0.015 0.000 0.943 42 Q CB 0.378 29.119 28.738 0.004 0.000 1.064 42 Q HN 0.306 nan 8.270 nan 0.000 0.511 43 S N 0.538 116.246 115.700 0.013 0.000 2.523 43 S HA 0.118 4.588 4.470 0.000 0.000 0.275 43 S C 1.192 175.800 174.600 0.013 0.000 1.281 43 S CA -0.113 58.093 58.200 0.010 0.000 1.050 43 S CB 0.824 64.027 63.200 0.006 0.000 0.937 43 S HN 0.313 nan 8.310 nan 0.000 0.492 44 S N 3.058 118.754 115.700 -0.007 0.000 2.561 44 S HA 0.069 4.539 4.470 0.000 0.000 0.225 44 S C 0.237 174.816 174.600 -0.035 0.000 0.977 44 S CA -0.077 58.099 58.200 -0.039 0.000 0.926 44 S CB -0.499 62.672 63.200 -0.048 0.000 0.769 44 S HN 0.852 nan 8.310 nan 0.000 0.533 45 E N 1.856 122.053 120.200 -0.005 0.000 2.480 45 E HA 0.145 4.495 4.350 0.000 0.000 0.258 45 E C -0.784 175.833 176.600 0.027 0.000 0.984 45 E CA -0.221 56.184 56.400 0.008 0.000 0.930 45 E CB 0.619 30.331 29.700 0.019 0.000 0.936 45 E HN 0.092 nan 8.360 nan 0.000 0.466 46 V N 5.699 125.627 119.914 0.024 0.000 2.470 46 V HA -0.044 4.076 4.120 0.000 0.000 0.276 46 V C 1.189 177.339 176.094 0.094 0.000 1.040 46 V CA 0.285 62.620 62.300 0.058 0.000 1.008 46 V CB 0.603 32.448 31.823 0.036 0.000 0.990 46 V HN 0.696 nan 8.190 nan 0.000 0.477 47 L N 4.132 125.449 121.223 0.156 0.000 2.463 47 L HA 0.465 4.805 4.340 0.000 0.000 0.219 47 L C 1.036 177.992 176.870 0.142 0.000 1.088 47 L CA 0.773 55.704 54.840 0.152 0.000 0.849 47 L CB 0.172 42.357 42.059 0.209 0.000 1.012 47 L HN 0.835 nan 8.230 nan 0.000 0.468 48 G N -0.819 108.105 108.800 0.207 0.000 2.356 48 G HA2 0.420 4.380 3.960 0.000 0.000 0.294 48 G HA3 0.420 4.380 3.960 0.000 0.000 0.294 48 G C -1.580 173.511 174.900 0.317 0.000 1.423 48 G CA 0.041 45.257 45.100 0.193 0.000 0.806 48 G HN -0.035 nan 8.290 nan 0.000 0.527 49 S N -1.510 114.348 115.700 0.265 0.000 2.588 49 S HA 1.014 5.484 4.470 0.000 0.000 0.275 49 S C 0.032 174.784 174.600 0.253 0.000 1.130 49 S CA 0.297 58.653 58.200 0.260 0.000 0.855 49 S CB 1.846 65.124 63.200 0.131 0.000 1.116 49 S HN 2.865 nan 8.310 nan 0.000 0.472 50 G N 0.986 109.931 108.800 0.242 0.000 2.459 50 G HA2 0.003 3.963 3.960 0.000 0.000 0.685 50 G HA3 0.003 3.963 3.960 0.000 0.000 0.685 50 G C -0.119 174.972 174.900 0.318 0.000 1.303 50 G CA -0.300 44.922 45.100 0.202 0.000 0.907 50 G HN 0.721 nan 8.290 nan 0.000 0.632 51 K N -0.703 119.823 120.400 0.210 0.000 2.283 51 K HA 0.031 4.351 4.320 0.000 0.000 0.202 51 K C 1.454 178.270 176.600 0.360 0.000 1.048 51 K CA 1.799 58.226 56.287 0.232 0.000 0.948 51 K CB -0.202 32.370 32.500 0.119 0.000 0.742 51 K HN 0.959 nan 8.250 nan 0.000 0.458 52 T N -1.845 112.848 114.554 0.231 0.000 2.930 52 T HA 0.557 4.907 4.350 0.000 0.000 0.290 52 T C -0.952 173.578 174.700 -0.283 0.000 1.052 52 T CA -1.045 61.064 62.100 0.015 0.000 1.017 52 T CB 1.974 70.806 68.868 -0.059 0.000 1.137 52 T HN -0.031 nan 8.240 nan 0.000 0.511 53 L N 1.215 122.017 121.223 -0.703 0.000 2.438 53 L HA 0.657 4.997 4.340 0.000 0.000 0.270 53 L C -0.721 175.798 176.870 -0.585 0.000 0.972 53 L CA -0.116 54.219 54.840 -0.842 0.000 0.831 53 L CB 2.332 43.432 42.059 -1.598 0.000 1.273 53 L HN 0.953 nan 8.230 nan 0.000 0.405 54 T N 6.266 120.593 114.554 -0.378 0.000 2.767 54 T HA 0.695 5.045 4.350 0.000 0.000 0.284 54 T C -0.304 174.236 174.700 -0.267 0.000 0.973 54 T CA 0.007 61.932 62.100 -0.292 0.000 0.996 54 T CB 0.606 69.359 68.868 -0.192 0.000 0.927 54 T HN 0.400 nan 8.240 nan 0.000 0.456 55 I N 2.770 123.173 120.570 -0.279 0.000 2.509 55 I HA 0.370 4.540 4.170 0.000 0.000 0.293 55 I C -0.152 175.873 176.117 -0.152 0.000 1.020 55 I CA -0.963 60.205 61.300 -0.220 0.000 1.088 55 I CB 2.160 39.974 38.000 -0.309 0.000 1.267 55 I HN 0.341 nan 8.210 nan 0.000 0.430 56 Q N 5.280 125.019 119.800 -0.102 0.000 2.421 56 Q HA 0.368 4.708 4.340 0.000 0.000 0.242 56 Q C -1.314 174.646 176.000 -0.067 0.000 1.024 56 Q CA -0.380 55.373 55.803 -0.082 0.000 0.891 56 Q CB 0.954 29.652 28.738 -0.068 0.000 1.222 56 Q HN 0.506 nan 8.270 nan 0.000 0.483 57 V N 5.880 125.753 119.914 -0.068 0.000 2.405 57 V HA 0.202 4.322 4.120 0.000 0.000 0.264 57 V C 0.578 176.641 176.094 -0.053 0.000 1.048 57 V CA 0.141 62.414 62.300 -0.046 0.000 0.966 57 V CB 0.741 32.540 31.823 -0.040 0.000 1.015 57 V HN 0.819 nan 8.190 nan 0.000 0.477 58 K N 2.692 123.057 120.400 -0.059 0.000 2.511 58 K HA 0.365 4.685 4.320 0.000 0.000 0.209 58 K C 0.154 176.693 176.600 -0.103 0.000 1.301 58 K CA -0.099 56.128 56.287 -0.100 0.000 0.967 58 K CB 1.236 33.659 32.500 -0.127 0.000 1.109 58 K HN 0.651 nan 8.250 nan 0.000 0.561 59 E N -0.386 119.777 120.200 -0.062 0.000 2.449 59 E HA 0.225 4.575 4.350 0.000 0.000 0.278 59 E C -0.221 176.355 176.600 -0.040 0.000 0.992 59 E CA -0.609 55.766 56.400 -0.042 0.000 0.807 59 E CB 0.907 30.610 29.700 0.004 0.000 1.350 59 E HN -0.150 nan 8.360 nan 0.000 0.462 60 F N 0.811 120.874 119.950 0.188 0.000 2.250 60 F HA -0.109 4.418 4.527 -0.000 0.000 0.301 60 F C 2.249 178.094 175.800 0.075 0.000 1.077 60 F CA 1.512 59.584 58.000 0.120 0.000 1.348 60 F CB -0.125 38.935 39.000 0.099 0.000 1.040 60 F HN 0.688 nan 8.300 nan 0.000 0.509 61 G N -0.743 108.182 108.800 0.208 0.000 2.498 61 G HA2 -0.188 3.772 3.960 0.000 0.000 0.219 61 G HA3 -0.188 3.772 3.960 0.000 0.000 0.219 61 G C 1.178 176.142 174.900 0.106 0.000 1.119 61 G CA 0.928 46.104 45.100 0.128 0.000 0.766 61 G HN 0.263 nan 8.290 nan 0.000 0.552 62 D N 0.371 120.838 120.400 0.111 0.000 2.333 62 D HA 0.235 4.875 4.640 0.000 0.000 0.208 62 D C 1.657 178.087 176.300 0.217 0.000 0.984 62 D CA 0.482 54.565 54.000 0.139 0.000 0.873 62 D CB 0.375 41.217 40.800 0.071 0.000 0.935 62 D HN 0.335 nan 8.370 nan 0.000 0.521 63 A N 0.103 123.027 122.820 0.174 0.000 2.240 63 A HA 0.700 5.020 4.320 0.000 0.000 0.292 63 A C 0.870 178.526 177.584 0.119 0.000 1.121 63 A CA 0.416 52.572 52.037 0.198 0.000 0.851 63 A CB 0.772 19.887 19.000 0.191 0.000 1.167 63 A HN 0.272 nan 8.150 nan 0.000 0.503 64 G N -1.309 107.551 108.800 0.100 0.000 2.331 64 G HA2 0.302 4.262 3.960 0.000 0.000 0.402 64 G HA3 0.302 4.262 3.960 0.000 0.000 0.402 64 G C -0.712 174.175 174.900 -0.021 0.000 1.275 64 G CA -0.085 45.004 45.100 -0.019 0.000 1.003 64 G HN 1.138 nan 8.290 nan 0.000 0.500 65 Q N -0.064 119.691 119.800 -0.075 0.000 2.377 65 Q HA 0.642 4.982 4.340 0.000 0.000 0.249 65 Q C -1.154 174.835 176.000 -0.018 0.000 1.005 65 Q CA -0.498 55.316 55.803 0.018 0.000 0.912 65 Q CB 0.311 29.051 28.738 0.004 0.000 1.223 65 Q HN 0.473 nan 8.270 nan 0.000 0.459 66 Y N 2.214 122.633 120.300 0.198 0.000 2.313 66 Y HA 0.379 4.929 4.550 -0.000 0.000 0.332 66 Y C 0.125 176.206 175.900 0.303 0.000 1.071 66 Y CA -0.206 58.061 58.100 0.279 0.000 1.169 66 Y CB 1.858 40.497 38.460 0.298 0.000 1.192 66 Y HN 0.464 nan 8.280 nan 0.000 0.487 67 T N 3.197 117.959 114.554 0.346 0.000 2.861 67 T HA 0.458 4.808 4.350 0.000 0.000 0.287 67 T C -0.823 173.663 174.700 -0.357 0.000 1.003 67 T CA -0.781 61.291 62.100 -0.047 0.000 0.977 67 T CB 0.366 69.170 68.868 -0.107 0.000 0.996 67 T HN 0.791 nan 8.240 nan 0.000 0.448 68 c N 2.716 120.843 118.600 -0.788 0.000 2.391 68 c HA 0.837 5.407 4.570 0.000 0.000 0.339 68 c C -0.222 173.369 174.090 -0.831 0.000 1.205 68 c CA -0.844 54.839 56.329 -1.077 0.000 1.937 68 c CB 0.059 41.593 42.510 -1.626 0.000 2.341 68 c HN 0.929 nan 8.230 nan 0.000 0.516 69 H N 0.709 119.520 119.070 -0.432 0.000 2.928 69 H HA 0.674 5.230 4.556 0.000 0.000 0.371 69 H C -1.153 174.052 175.328 -0.206 0.000 1.186 69 H CA -0.649 55.245 56.048 -0.256 0.000 1.134 69 H CB 2.268 31.927 29.762 -0.172 0.000 1.824 69 H HN 0.789 nan 8.280 nan 0.000 0.554 70 K N 0.061 120.454 120.400 -0.011 0.000 2.561 70 K HA 0.344 4.664 4.320 0.000 0.000 0.254 70 K C -0.021 176.569 176.600 -0.017 0.000 0.942 70 K CA 0.079 56.348 56.287 -0.031 0.000 0.818 70 K CB 1.605 34.071 32.500 -0.057 0.000 1.306 70 K HN 0.923 nan 8.250 nan 0.000 0.435 71 G N 2.293 111.083 108.800 -0.016 0.000 2.305 71 G HA2 -0.210 3.750 3.960 0.000 0.000 0.287 71 G HA3 -0.210 3.750 3.960 0.000 0.000 0.287 71 G C 0.770 175.664 174.900 -0.011 0.000 1.036 71 G CA 0.849 45.941 45.100 -0.014 0.000 0.887 71 G HN 1.606 nan 8.290 nan 0.000 0.505 72 G N -1.808 106.986 108.800 -0.010 0.000 2.184 72 G HA2 -0.222 3.738 3.960 0.000 0.000 0.264 72 G HA3 -0.222 3.738 3.960 0.000 0.000 0.264 72 G C 0.119 175.029 174.900 0.017 0.000 0.975 72 G CA 1.068 46.163 45.100 -0.008 0.000 0.642 72 G HN 1.097 nan 8.290 nan 0.000 0.536 73 E N -0.379 119.835 120.200 0.024 0.000 2.244 73 E HA 0.580 4.930 4.350 0.000 0.000 0.266 73 E C -0.070 176.542 176.600 0.019 0.000 0.914 73 E CA -0.946 55.466 56.400 0.020 0.000 0.794 73 E CB 2.427 32.120 29.700 -0.012 0.000 1.210 73 E HN 0.092 nan 8.360 nan 0.000 0.414 74 V N 3.043 122.939 119.914 -0.031 0.000 2.530 74 V HA 0.056 4.176 4.120 0.000 0.000 0.282 74 V C 1.384 177.325 176.094 -0.254 0.000 1.048 74 V CA 0.243 62.415 62.300 -0.214 0.000 0.997 74 V CB 0.557 32.258 31.823 -0.205 0.000 0.987 74 V HN 0.593 nan 8.190 nan 0.000 0.477 75 L N 3.417 124.419 121.223 -0.369 0.000 2.276 75 L HA 0.246 4.586 4.340 0.000 0.000 0.194 75 L C 0.921 177.609 176.870 -0.302 0.000 1.099 75 L CA 0.821 55.491 54.840 -0.284 0.000 0.800 75 L CB 0.194 42.085 42.059 -0.280 0.000 0.994 75 L HN 0.816 nan 8.230 nan 0.000 0.475 76 S N -2.285 113.161 115.700 -0.423 0.000 2.615 76 S HA 0.494 4.964 4.470 0.000 0.000 0.269 76 S C -1.207 173.144 174.600 -0.415 0.000 1.161 76 S CA -0.940 57.064 58.200 -0.326 0.000 0.817 76 S CB 2.096 65.216 63.200 -0.133 0.000 1.131 76 S HN 0.112 nan 8.310 nan 0.000 0.467 77 H N 0.054 119.117 119.070 -0.012 0.000 2.690 77 H HA 0.747 5.303 4.556 0.000 0.000 0.368 77 H C -1.031 174.388 175.328 0.152 0.000 1.150 77 H CA -0.763 55.318 56.048 0.056 0.000 1.174 77 H CB 2.158 31.937 29.762 0.028 0.000 1.684 77 H HN 0.671 nan 8.280 nan 0.000 0.538 78 S N 2.166 118.093 115.700 0.379 0.000 2.672 78 S HA 0.209 4.679 4.470 0.000 0.000 0.291 78 S C -0.866 173.956 174.600 0.370 0.000 1.145 78 S CA -0.634 57.807 58.200 0.402 0.000 1.013 78 S CB 1.538 64.970 63.200 0.387 0.000 1.017 78 S HN 0.364 nan 8.310 nan 0.000 0.487 79 L N 5.034 126.423 121.223 0.276 0.000 2.282 79 L HA 0.627 4.967 4.340 0.000 0.000 0.288 79 L C -1.320 175.678 176.870 0.215 0.000 1.033 79 L CA -0.282 54.671 54.840 0.189 0.000 0.807 79 L CB 0.450 42.541 42.059 0.052 0.000 1.209 79 L HN 0.600 nan 8.230 nan 0.000 0.423 80 L N 6.418 127.772 121.223 0.219 0.000 2.295 80 L HA 0.532 4.872 4.340 0.000 0.000 0.285 80 L C -0.612 176.311 176.870 0.088 0.000 1.035 80 L CA -0.537 54.397 54.840 0.156 0.000 0.806 80 L CB 1.450 43.615 42.059 0.178 0.000 1.214 80 L HN 0.572 nan 8.230 nan 0.000 0.426 81 L N 3.944 125.173 121.223 0.009 0.000 2.341 81 L HA 0.602 4.942 4.340 0.000 0.000 0.267 81 L C -0.626 176.261 176.870 0.029 0.000 1.009 81 L CA -0.757 54.098 54.840 0.025 0.000 0.819 81 L CB 2.426 44.454 42.059 -0.051 0.000 1.323 81 L HN 0.432 nan 8.230 nan 0.000 0.425 82 L N 1.383 122.684 121.223 0.130 0.000 2.307 82 L HA 0.428 4.768 4.340 0.000 0.000 0.284 82 L C -0.469 176.526 176.870 0.208 0.000 1.023 82 L CA -0.490 54.403 54.840 0.089 0.000 0.810 82 L CB 1.449 43.437 42.059 -0.118 0.000 1.231 82 L HN 0.593 nan 8.230 nan 0.000 0.423 83 H N 4.030 123.155 119.070 0.091 0.000 2.673 83 H HA 0.278 4.834 4.556 -0.000 0.000 0.293 83 H C -0.713 174.783 175.328 0.279 0.000 1.065 83 H CA -0.783 55.378 56.048 0.189 0.000 1.236 83 H CB 0.855 30.702 29.762 0.142 0.000 1.389 83 H HN 0.523 nan 8.280 nan 0.000 0.481 84 K N 4.158 124.688 120.400 0.217 0.000 2.322 84 K HA 0.063 4.383 4.320 0.000 0.000 0.283 84 K C -0.285 176.397 176.600 0.136 0.000 1.042 84 K CA -0.134 56.148 56.287 -0.008 0.000 0.958 84 K CB 1.098 33.337 32.500 -0.435 0.000 0.984 84 K HN 0.414 nan 8.250 nan 0.000 0.473 85 K N 3.319 123.730 120.400 0.018 0.000 2.425 85 K HA 0.141 4.461 4.320 0.000 0.000 0.259 85 K C -1.204 175.362 176.600 -0.058 0.000 0.978 85 K CA -0.358 55.767 56.287 -0.269 0.000 0.883 85 K CB 0.909 32.970 32.500 -0.732 0.000 1.110 85 K HN 0.431 nan 8.250 nan 0.000 0.436 86 E N 3.455 123.641 120.200 -0.023 0.000 2.158 86 E HA 0.153 4.503 4.350 0.000 0.000 0.271 86 E C -0.882 175.730 176.600 0.020 0.000 0.911 86 E CA -0.714 55.737 56.400 0.084 0.000 0.767 86 E CB 1.248 31.035 29.700 0.145 0.000 1.120 86 E HN 0.614 nan 8.360 nan 0.000 0.405 87 D N 2.551 122.974 120.400 0.038 0.000 2.811 87 D HA -0.238 4.402 4.640 0.000 0.000 0.231 87 D C 0.859 177.124 176.300 -0.059 0.000 1.157 87 D CA 1.495 55.491 54.000 -0.007 0.000 0.716 87 D CB -0.946 39.859 40.800 0.009 0.000 1.077 87 D HN 1.031 nan 8.370 nan 0.000 0.428 88 G N -0.334 108.397 108.800 -0.114 0.000 2.176 88 G HA2 -0.322 3.638 3.960 0.000 0.000 0.253 88 G HA3 -0.322 3.638 3.960 0.000 0.000 0.253 88 G C 0.260 174.985 174.900 -0.292 0.000 0.979 88 G CA 0.306 45.289 45.100 -0.195 0.000 0.641 88 G HN 0.562 nan 8.290 nan 0.000 0.530 89 I N 0.352 120.780 120.570 -0.237 0.000 2.433 89 I HA 0.679 4.849 4.170 0.000 0.000 0.292 89 I C 0.039 176.030 176.117 -0.211 0.000 1.001 89 I CA -1.639 59.528 61.300 -0.222 0.000 1.119 89 I CB 0.671 38.639 38.000 -0.053 0.000 1.289 89 I HN 0.150 nan 8.210 nan 0.000 0.438 90 W N 6.245 127.510 121.300 -0.059 0.000 2.223 90 W HA 0.235 4.895 4.660 -0.000 0.000 0.334 90 W C 0.958 177.442 176.519 -0.059 0.000 1.334 90 W CA -0.375 56.905 57.345 -0.109 0.000 1.246 90 W CB 0.481 29.881 29.460 -0.100 0.000 1.184 90 W HN 0.587 nan 8.180 nan 0.000 0.563 91 S N 1.410 117.239 115.700 0.216 0.000 2.573 91 S HA 0.246 4.716 4.470 0.000 0.000 0.277 91 S C 0.400 175.007 174.600 0.013 0.000 1.346 91 S CA 0.058 58.316 58.200 0.098 0.000 1.034 91 S CB 0.886 64.119 63.200 0.055 0.000 0.879 91 S HN 0.585 nan 8.310 nan 0.000 0.528 92 T N -1.600 112.951 114.554 -0.005 0.000 3.866 92 T HA 0.339 4.689 4.350 0.000 0.000 0.241 92 T C -0.421 174.316 174.700 0.060 0.000 1.017 92 T CA -0.745 61.304 62.100 -0.086 0.000 1.300 92 T CB 0.156 68.882 68.868 -0.237 0.000 0.968 92 T HN 0.499 nan 8.240 nan 0.000 0.595 93 D N 1.044 121.486 120.400 0.071 0.000 2.213 93 D HA 0.150 4.790 4.640 0.000 0.000 0.205 93 D C 1.938 178.287 176.300 0.082 0.000 0.961 93 D CA 0.455 54.507 54.000 0.085 0.000 0.853 93 D CB 0.314 41.151 40.800 0.062 0.000 0.967 93 D HN 0.499 nan 8.370 nan 0.000 0.496 94 I N 0.591 121.210 120.570 0.082 0.000 2.202 94 I HA -0.147 4.023 4.170 0.000 0.000 0.242 94 I C 1.055 177.195 176.117 0.038 0.000 1.091 94 I CA 0.794 62.117 61.300 0.039 0.000 1.368 94 I CB -0.017 38.007 38.000 0.041 0.000 1.058 94 I HN -0.143 nan 8.210 nan 0.000 0.410 95 L N 0.877 122.082 121.223 -0.031 0.000 2.334 95 L HA 0.319 4.659 4.340 0.000 0.000 0.275 95 L C -0.148 176.862 176.870 0.233 0.000 1.036 95 L CA -0.754 54.066 54.840 -0.034 0.000 0.807 95 L CB 1.279 43.026 42.059 -0.519 0.000 1.231 95 L HN 0.007 nan 8.230 nan 0.000 0.438 96 K N 1.160 121.720 120.400 0.267 0.000 2.322 96 K HA 0.118 4.438 4.320 0.000 0.000 0.283 96 K C -0.590 176.188 176.600 0.298 0.000 1.042 96 K CA -0.587 55.864 56.287 0.273 0.000 0.958 96 K CB 0.691 33.289 32.500 0.164 0.000 0.984 96 K HN 0.345 nan 8.250 nan 0.000 0.473 97 D N 2.961 123.455 120.400 0.156 0.000 2.339 97 D HA -0.016 4.624 4.640 0.000 0.000 0.256 97 D C 0.265 176.435 176.300 -0.217 0.000 1.214 97 D CA 0.313 54.058 54.000 -0.424 0.000 0.877 97 D CB 0.936 41.451 40.800 -0.475 0.000 1.111 97 D HN 0.416 nan 8.370 nan 0.000 0.478 98 Q N 1.832 121.500 119.800 -0.220 0.000 2.451 98 Q HA 0.130 4.470 4.340 0.000 0.000 0.206 98 Q C 0.597 176.543 176.000 -0.091 0.000 0.947 98 Q CA 0.515 56.260 55.803 -0.096 0.000 0.937 98 Q CB 0.268 28.985 28.738 -0.036 0.000 1.025 98 Q HN 0.495 nan 8.270 nan 0.000 0.511 104 K N 1.347 121.702 120.400 -0.076 0.000 1.885 104 K HA 0.063 4.383 4.320 0.000 0.000 0.209 104 K C -0.502 175.977 176.600 -0.200 0.000 1.093 104 K CA 0.831 57.029 56.287 -0.149 0.000 1.427 104 K CB -1.423 31.174 32.500 0.163 0.000 0.899 104 K HN 0.532 nan 8.250 nan 0.000 0.297 105 T N 2.160 116.473 114.554 -0.403 0.000 2.893 105 T HA 0.312 4.662 4.350 0.000 0.000 0.324 105 T C 0.372 174.877 174.700 -0.325 0.000 1.082 105 T CA -0.544 61.436 62.100 -0.199 0.000 0.983 105 T CB 0.174 68.986 68.868 -0.093 0.000 1.005 105 T HN 0.216 nan 8.240 nan 0.000 0.475 106 F N 1.831 121.851 119.950 0.117 0.000 2.505 106 F HA 0.396 4.923 4.527 0.000 0.000 0.289 106 F C 0.764 176.605 175.800 0.068 0.000 1.101 106 F CA -0.078 57.960 58.000 0.063 0.000 1.446 106 F CB 0.262 39.265 39.000 0.005 0.000 1.123 106 F HN 0.263 nan 8.300 nan 0.000 0.564 107 L N 0.646 122.024 121.223 0.258 0.000 2.331 107 L HA 0.539 4.879 4.340 0.000 0.000 0.275 107 L C -0.069 176.945 176.870 0.239 0.000 1.022 107 L CA -0.841 54.168 54.840 0.281 0.000 0.812 107 L CB 1.742 43.953 42.059 0.253 0.000 1.257 107 L HN -0.091 nan 8.230 nan 0.000 0.435 108 R N 1.772 122.447 120.500 0.293 0.000 2.439 108 R HA 0.655 4.995 4.340 0.000 0.000 0.310 108 R C -1.687 174.804 176.300 0.318 0.000 0.955 108 R CA -0.305 55.938 56.100 0.238 0.000 0.853 108 R CB 1.475 31.897 30.300 0.203 0.000 1.171 108 R HN 0.741 nan 8.270 nan 0.000 0.449 109 c N 2.952 121.623 118.600 0.118 0.000 2.507 109 c HA 0.607 5.177 4.570 0.000 0.000 0.319 109 c C -0.703 173.386 174.090 -0.001 0.000 1.208 109 c CA -0.610 55.730 56.329 0.018 0.000 1.619 109 c CB 1.569 43.843 42.510 -0.394 0.000 2.230 109 c HN 0.856 nan 8.230 nan 0.000 0.492 110 E N 0.481 120.774 120.200 0.155 0.000 2.383 110 E HA 0.701 5.051 4.350 0.000 0.000 0.275 110 E C -1.169 175.504 176.600 0.121 0.000 0.918 110 E CA -0.511 55.974 56.400 0.142 0.000 0.764 110 E CB 2.332 32.219 29.700 0.313 0.000 1.252 110 E HN 0.804 nan 8.360 nan 0.000 0.449 111 A N 1.587 124.444 122.820 0.062 0.000 2.371 111 A HA 0.410 4.730 4.320 0.000 0.000 0.311 111 A C -0.087 177.521 177.584 0.041 0.000 1.068 111 A CA -0.608 51.468 52.037 0.065 0.000 0.744 111 A CB 1.133 20.141 19.000 0.014 0.000 1.239 111 A HN 0.615 nan 8.150 nan 0.000 0.435 112 K N 0.521 120.955 120.400 0.056 0.000 2.400 112 K HA 0.061 4.381 4.320 0.000 0.000 0.194 112 K C 0.083 176.750 176.600 0.112 0.000 1.033 112 K CA 1.089 57.440 56.287 0.106 0.000 1.021 112 K CB 0.058 32.626 32.500 0.114 0.000 0.808 112 K HN 0.877 nan 8.250 nan 0.000 0.505 113 N N -2.566 116.064 118.700 -0.117 0.000 3.308 113 N HA 0.019 4.759 4.740 0.000 0.000 0.276 113 N C -0.633 174.554 175.510 -0.540 0.000 1.533 113 N CA -0.785 51.995 53.050 -0.451 0.000 0.878 113 N CB -0.096 38.191 38.487 -0.333 0.000 1.566 113 N HN -0.187 nan 8.380 nan 0.000 0.546 114 Y N -0.228 119.785 120.300 -0.478 0.000 2.462 114 Y HA 0.159 4.709 4.550 0.000 0.000 0.293 114 Y C 2.029 177.805 175.900 -0.206 0.000 1.195 114 Y CA 0.261 58.179 58.100 -0.303 0.000 1.276 114 Y CB -0.180 38.060 38.460 -0.367 0.000 1.082 114 Y HN 0.683 nan 8.280 nan 0.000 0.514 115 S N -0.971 114.671 115.700 -0.097 0.000 2.419 115 S HA -0.014 4.456 4.470 0.000 0.000 0.233 115 S C 2.005 176.619 174.600 0.023 0.000 1.016 115 S CA 1.060 59.230 58.200 -0.050 0.000 0.974 115 S CB -0.379 62.784 63.200 -0.063 0.000 0.786 115 S HN 0.646 nan 8.310 nan 0.000 0.492 116 G N 0.734 109.580 108.800 0.077 0.000 2.184 116 G HA2 -0.220 3.740 3.960 0.000 0.000 0.206 116 G HA3 -0.220 3.740 3.960 0.000 0.000 0.206 116 G C 0.041 175.061 174.900 0.200 0.000 0.995 116 G CA -0.049 45.141 45.100 0.151 0.000 0.651 116 G HN 0.751 nan 8.290 nan 0.000 0.511 117 R N 0.252 120.823 120.500 0.118 0.000 2.368 117 R HA 0.708 5.048 4.340 0.000 0.000 0.302 117 R C -0.154 176.229 176.300 0.139 0.000 1.002 117 R CA -0.528 55.595 56.100 0.038 0.000 0.929 117 R CB 0.364 30.644 30.300 -0.032 0.000 1.073 117 R HN 0.572 nan 8.270 nan 0.000 0.464 118 F N -0.932 119.008 119.950 -0.017 0.000 2.711 118 F HA 0.548 5.075 4.527 0.000 0.000 0.313 118 F C -1.446 174.284 175.800 -0.118 0.000 1.141 118 F CA -1.006 56.966 58.000 -0.047 0.000 0.941 118 F CB 1.618 40.613 39.000 -0.009 0.000 1.349 118 F HN 0.224 nan 8.300 nan 0.000 0.464 119 T N 0.917 115.436 114.554 -0.058 0.000 2.863 119 T HA 0.623 4.973 4.350 0.000 0.000 0.285 119 T C -1.307 173.143 174.700 -0.416 0.000 1.009 119 T CA -0.452 61.382 62.100 -0.443 0.000 0.989 119 T CB 1.404 69.796 68.868 -0.794 0.000 1.004 119 T HN 0.846 nan 8.240 nan 0.000 0.455 120 c N 2.727 121.078 118.600 -0.415 0.000 2.561 120 c HA 0.732 5.302 4.570 0.000 0.000 0.319 120 c C -0.745 173.178 174.090 -0.279 0.000 1.198 120 c CA -1.003 55.276 56.329 -0.085 0.000 1.665 120 c CB 0.887 43.571 42.510 0.289 0.000 2.258 120 c HN 0.791 nan 8.230 nan 0.000 0.493 121 W N 1.473 122.825 121.300 0.087 0.000 2.950 121 W HA 0.608 5.268 4.660 -0.000 0.000 0.340 121 W C -1.074 175.522 176.519 0.129 0.000 1.139 121 W CA -0.475 56.800 57.345 -0.116 0.000 1.188 121 W CB 1.811 31.206 29.460 -0.108 0.000 1.426 121 W HN 0.970 nan 8.180 nan 0.000 0.531 122 W N 0.770 122.178 121.300 0.181 0.000 3.074 122 W HA 0.776 5.436 4.660 -0.000 0.000 0.332 122 W C -2.348 174.225 176.519 0.090 0.000 1.253 122 W CA -1.159 56.221 57.345 0.059 0.000 1.180 122 W CB 0.376 29.762 29.460 -0.122 0.000 1.445 122 W HN 0.103 nan 8.180 nan 0.000 0.573 123 L N 1.982 123.402 121.223 0.327 0.000 2.341 123 L HA 0.875 5.215 4.340 0.000 0.000 0.267 123 L C -0.214 176.828 176.870 0.285 0.000 1.009 123 L CA -0.844 54.142 54.840 0.244 0.000 0.819 123 L CB 2.298 44.450 42.059 0.155 0.000 1.323 123 L HN 0.658 nan 8.230 nan 0.000 0.425 124 T N -1.664 113.073 114.554 0.304 0.000 2.894 124 T HA 0.297 4.647 4.350 0.000 0.000 0.309 124 T C 0.506 175.389 174.700 0.305 0.000 1.208 124 T CA 0.108 62.378 62.100 0.284 0.000 1.016 124 T CB 1.638 70.688 68.868 0.304 0.000 1.192 124 T HN 0.779 nan 8.240 nan 0.000 0.491 125 T N 1.000 115.686 114.554 0.221 0.000 3.057 125 T HA 0.354 4.704 4.350 0.000 0.000 0.254 125 T C 0.972 175.821 174.700 0.249 0.000 1.094 125 T CA 0.108 62.346 62.100 0.231 0.000 1.088 125 T CB -0.446 68.502 68.868 0.133 0.000 0.934 125 T HN 0.536 nan 8.240 nan 0.000 0.497 126 I N 3.213 123.848 120.570 0.109 0.000 2.496 126 I HA 0.166 4.336 4.170 0.000 0.000 0.285 126 I C 1.415 177.408 176.117 -0.206 0.000 1.080 126 I CA -0.328 60.921 61.300 -0.085 0.000 1.404 126 I CB 1.360 39.149 38.000 -0.352 0.000 1.403 126 I HN 0.264 nan 8.210 nan 0.000 0.539 127 S N 1.924 117.455 115.700 -0.283 0.000 2.506 127 S HA 0.127 4.597 4.470 0.000 0.000 0.219 127 S C 0.651 175.088 174.600 -0.273 0.000 1.031 127 S CA -0.190 57.669 58.200 -0.569 0.000 0.911 127 S CB 0.487 63.483 63.200 -0.339 0.000 0.812 127 S HN 0.683 nan 8.310 nan 0.000 0.497 128 T N 0.895 115.382 114.554 -0.112 0.000 2.883 128 T HA 0.475 4.825 4.350 0.000 0.000 0.296 128 T C -1.664 173.059 174.700 0.039 0.000 1.117 128 T CA -0.216 61.864 62.100 -0.032 0.000 1.006 128 T CB 1.082 69.944 68.868 -0.010 0.000 1.191 128 T HN 0.106 nan 8.240 nan 0.000 0.508 129 D N 0.823 121.236 120.400 0.021 0.000 2.870 129 D HA -0.132 4.508 4.640 0.000 0.000 0.228 129 D C -0.536 175.780 176.300 0.026 0.000 1.147 129 D CA 0.697 54.707 54.000 0.017 0.000 0.757 129 D CB -1.096 39.701 40.800 -0.004 0.000 1.091 129 D HN 0.385 nan 8.370 nan 0.000 0.429 130 L N 0.454 121.655 121.223 -0.036 0.000 2.346 130 L HA 0.544 4.884 4.340 0.000 0.000 0.276 130 L C 0.496 177.197 176.870 -0.282 0.000 1.006 130 L CA -0.233 54.487 54.840 -0.201 0.000 0.817 130 L CB 1.971 43.894 42.059 -0.227 0.000 1.272 130 L HN 0.073 nan 8.230 nan 0.000 0.421 131 T N -0.671 113.592 114.554 -0.484 0.000 2.903 131 T HA 0.724 5.074 4.350 0.000 0.000 0.299 131 T C -0.895 173.406 174.700 -0.664 0.000 1.093 131 T CA -0.642 61.241 62.100 -0.361 0.000 1.002 131 T CB 1.933 70.711 68.868 -0.149 0.000 1.127 131 T HN 0.172 nan 8.240 nan 0.000 0.488 132 F N 0.251 120.207 119.950 0.009 0.000 2.599 132 F HA 0.772 5.299 4.527 0.000 0.000 0.311 132 F C 0.189 176.015 175.800 0.044 0.000 1.076 132 F CA -0.791 57.212 58.000 0.004 0.000 0.937 132 F CB 2.661 41.724 39.000 0.106 0.000 1.282 132 F HN 0.777 nan 8.300 nan 0.000 0.460 133 S N 1.499 117.329 115.700 0.217 0.000 2.571 133 S HA 0.838 5.308 4.470 0.000 0.000 0.284 133 S C -1.815 172.856 174.600 0.117 0.000 1.128 133 S CA -0.473 57.815 58.200 0.146 0.000 0.970 133 S CB 1.204 64.461 63.200 0.096 0.000 1.039 133 S HN 0.411 nan 8.310 nan 0.000 0.485 134 V N 5.489 125.471 119.914 0.114 0.000 2.555 134 V HA 0.691 4.811 4.120 0.000 0.000 0.302 134 V C -0.400 175.738 176.094 0.074 0.000 1.038 134 V CA -0.788 61.566 62.300 0.089 0.000 0.887 134 V CB 1.907 33.809 31.823 0.132 0.000 0.991 134 V HN 0.794 nan 8.190 nan 0.000 0.434 135 K N 1.803 122.242 120.400 0.066 0.000 2.443 135 K HA 0.837 5.157 4.320 0.000 0.000 0.251 135 K C -0.881 175.761 176.600 0.069 0.000 0.972 135 K CA -0.628 55.693 56.287 0.057 0.000 0.833 135 K CB 2.436 34.961 32.500 0.043 0.000 1.317 135 K HN 0.687 nan 8.250 nan 0.000 0.441 136 S N -0.046 115.694 115.700 0.066 0.000 2.565 136 S HA 0.681 5.151 4.470 0.000 0.000 0.269 136 S C -1.819 172.808 174.600 0.046 0.000 1.153 136 S CA -0.428 57.821 58.200 0.081 0.000 0.835 136 S CB 1.275 64.590 63.200 0.193 0.000 1.122 136 S HN 0.739 nan 8.310 nan 0.000 0.462 137 S N 2.110 117.817 115.700 0.011 0.000 2.565 137 S HA 0.604 5.074 4.470 0.000 0.000 0.269 137 S C -1.328 173.244 174.600 -0.046 0.000 1.153 137 S CA -1.003 57.194 58.200 -0.004 0.000 0.835 137 S CB 1.484 64.675 63.200 -0.015 0.000 1.122 137 S HN 0.869 nan 8.310 nan 0.000 0.462 138 R N 0.778 121.258 120.500 -0.033 0.000 2.207 138 R HA 0.571 4.911 4.340 0.000 0.000 0.334 138 R C 0.569 176.835 176.300 -0.056 0.000 1.013 138 R CA 0.958 57.021 56.100 -0.063 0.000 0.858 138 R CB 0.166 30.454 30.300 -0.021 0.000 1.094 138 R HN 1.741 nan 8.270 nan 0.000 0.457 139 G N 1.816 110.564 108.800 -0.088 0.000 2.758 139 G HA2 -0.235 3.725 3.960 0.000 0.000 0.686 139 G HA3 -0.235 3.725 3.960 0.000 0.000 0.686 139 G C -0.056 174.809 174.900 -0.059 0.000 1.389 139 G CA -0.261 44.801 45.100 -0.063 0.000 0.845 139 G HN 0.588 nan 8.290 nan 0.000 0.572 140 S N -0.622 115.049 115.700 -0.049 0.000 2.641 140 S HA 0.391 4.861 4.470 0.000 0.000 0.239 140 S C 1.204 175.786 174.600 -0.029 0.000 1.081 140 S CA 0.920 59.094 58.200 -0.043 0.000 0.904 140 S CB 0.559 63.732 63.200 -0.045 0.000 0.803 140 S HN 0.968 nan 8.310 nan 0.000 0.510 141 S N 2.440 118.127 115.700 -0.023 0.000 2.523 141 S HA 0.301 4.771 4.470 0.000 0.000 0.275 141 S C -0.093 174.500 174.600 -0.011 0.000 1.281 141 S CA -0.200 57.991 58.200 -0.015 0.000 1.050 141 S CB 0.332 63.526 63.200 -0.010 0.000 0.937 141 S HN 0.384 nan 8.310 nan 0.000 0.492 142 D N 2.450 122.844 120.400 -0.009 0.000 2.708 142 D HA -0.107 4.533 4.640 0.000 0.000 0.236 142 D C -2.209 174.087 176.300 -0.006 0.000 1.146 142 D CA 0.122 54.119 54.000 -0.005 0.000 0.662 142 D CB -0.584 40.215 40.800 -0.002 0.000 1.059 142 D HN 0.335 nan 8.370 nan 0.000 0.428 143 P HA -0.051 nan 4.420 nan 0.000 0.263 143 P C -0.313 176.985 177.300 -0.005 0.000 1.175 143 P CA 0.661 63.753 63.100 -0.013 0.000 0.761 143 P CB 0.422 32.112 31.700 -0.017 0.000 0.794 144 Q N 1.142 120.941 119.800 -0.002 0.000 2.282 144 Q HA 0.549 4.889 4.340 0.000 0.000 0.260 144 Q C 0.734 176.741 176.000 0.012 0.000 0.964 144 Q CA -0.936 54.871 55.803 0.007 0.000 0.880 144 Q CB 1.271 30.016 28.738 0.012 0.000 1.286 144 Q HN 0.513 nan 8.270 nan 0.000 0.445 145 G N 1.157 109.965 108.800 0.015 0.000 2.305 145 G HA2 0.304 4.264 3.960 0.000 0.000 0.243 145 G HA3 0.304 4.264 3.960 0.000 0.000 0.243 145 G C -0.547 174.372 174.900 0.032 0.000 1.288 145 G CA -0.154 44.958 45.100 0.019 0.000 0.901 145 G HN 0.350 nan 8.290 nan 0.000 0.516 146 V N 2.170 122.109 119.914 0.041 0.000 2.656 146 V HA 0.500 4.620 4.120 0.000 0.000 0.307 146 V C 0.178 176.291 176.094 0.032 0.000 1.051 146 V CA -0.691 61.646 62.300 0.061 0.000 0.893 146 V CB 2.286 34.183 31.823 0.125 0.000 0.999 146 V HN 0.806 nan 8.190 nan 0.000 0.426 147 T N 3.411 117.968 114.554 0.004 0.000 2.794 147 T HA 0.492 4.842 4.350 0.000 0.000 0.280 147 T C -0.456 174.213 174.700 -0.052 0.000 0.987 147 T CA -0.234 61.857 62.100 -0.015 0.000 0.993 147 T CB 0.954 69.811 68.868 -0.018 0.000 0.939 147 T HN 0.726 nan 8.240 nan 0.000 0.449 148 c N 2.492 121.068 118.600 -0.039 0.000 2.493 148 c HA 0.878 5.448 4.570 0.000 0.000 0.326 148 c C 1.325 175.391 174.090 -0.040 0.000 1.200 148 c CA -0.775 55.515 56.329 -0.065 0.000 1.739 148 c CB 1.135 43.632 42.510 -0.022 0.000 2.300 148 c HN 1.086 nan 8.230 nan 0.000 0.500 149 G N 0.715 109.480 108.800 -0.058 0.000 2.543 149 G HA2 0.583 4.543 3.960 0.000 0.000 0.290 149 G HA3 0.583 4.543 3.960 0.000 0.000 0.290 149 G C -0.168 174.733 174.900 0.002 0.000 1.310 149 G CA -0.139 44.941 45.100 -0.034 0.000 1.025 149 G HN 1.175 nan 8.290 nan 0.000 0.502 150 A N -0.925 121.904 122.820 0.016 0.000 2.407 150 A HA 0.628 4.948 4.320 0.000 0.000 0.248 150 A C 0.764 178.390 177.584 0.071 0.000 1.082 150 A CA 0.411 52.482 52.037 0.057 0.000 0.785 150 A CB 0.107 19.138 19.000 0.052 0.000 1.020 150 A HN 1.663 nan 8.150 nan 0.000 0.489 151 A N 1.403 124.316 122.820 0.154 0.000 2.316 151 A HA 0.722 5.042 4.320 0.000 0.000 0.284 151 A C 0.513 178.211 177.584 0.189 0.000 1.115 151 A CA 0.381 52.525 52.037 0.178 0.000 0.812 151 A CB 0.158 19.398 19.000 0.399 0.000 1.064 151 A HN 1.917 nan 8.150 nan 0.000 0.489 152 T N -0.587 114.025 114.554 0.095 0.000 2.853 152 T HA 0.496 4.846 4.350 0.000 0.000 0.311 152 T C -0.641 173.959 174.700 -0.166 0.000 1.307 152 T CA -0.831 61.309 62.100 0.067 0.000 1.019 152 T CB 0.535 69.399 68.868 -0.007 0.000 1.264 152 T HN 0.628 nan 8.240 nan 0.000 0.497 153 L N 2.580 123.592 121.223 -0.351 0.000 2.506 153 L HA 0.453 4.793 4.340 0.000 0.000 0.281 153 L C 1.375 178.045 176.870 -0.333 0.000 1.228 153 L CA 1.359 55.792 54.840 -0.677 0.000 0.850 153 L CB 1.197 42.996 42.059 -0.432 0.000 1.110 153 L HN 1.153 nan 8.230 nan 0.000 0.496 154 S N 1.945 117.470 115.700 -0.292 0.000 2.692 154 S HA 0.650 5.120 4.470 0.000 0.000 0.269 154 S C 0.084 174.630 174.600 -0.091 0.000 1.080 154 S CA 0.390 58.508 58.200 -0.137 0.000 1.058 154 S CB 0.308 63.464 63.200 -0.074 0.000 0.982 154 S HN 1.034 nan 8.310 nan 0.000 0.534 155 A N 0.500 123.251 122.820 -0.115 0.000 2.586 155 A HA 0.772 5.092 4.320 0.000 0.000 0.290 155 A C -1.617 175.909 177.584 -0.096 0.000 1.086 155 A CA -0.520 51.466 52.037 -0.086 0.000 0.665 155 A CB 1.331 20.287 19.000 -0.074 0.000 1.279 155 A HN 0.356 nan 8.150 nan 0.000 0.423 156 E N 0.138 120.273 120.200 -0.107 0.000 2.331 156 E HA 0.658 5.008 4.350 0.000 0.000 0.275 156 E C -0.932 175.560 176.600 -0.181 0.000 0.895 156 E CA -0.646 55.642 56.400 -0.188 0.000 0.753 156 E CB 1.754 31.367 29.700 -0.145 0.000 1.216 156 E HN 0.839 nan 8.360 nan 0.000 0.434 157 R N 1.126 121.486 120.500 -0.235 0.000 2.764 157 R HA 0.605 4.945 4.340 0.000 0.000 0.270 157 R C -1.582 174.615 176.300 -0.171 0.000 1.014 157 R CA -0.838 55.164 56.100 -0.164 0.000 0.904 157 R CB 1.218 31.445 30.300 -0.122 0.000 1.236 157 R HN 0.222 nan 8.270 nan 0.000 0.466 158 V N 0.891 120.737 119.914 -0.113 0.000 2.716 158 V HA 0.652 4.772 4.120 0.000 0.000 0.304 158 V C 0.886 176.939 176.094 -0.069 0.000 1.053 158 V CA 0.006 62.252 62.300 -0.090 0.000 0.984 158 V CB 1.276 33.062 31.823 -0.062 0.000 1.021 158 V HN 0.978 nan 8.190 nan 0.000 0.467 163 K N 0.323 120.703 120.400 -0.033 0.000 2.118 163 K HA 0.641 4.961 4.320 0.000 0.000 0.254 163 K C -0.564 175.905 176.600 -0.219 0.000 0.961 163 K CA -0.504 55.686 56.287 -0.161 0.000 0.876 163 K CB 1.476 33.848 32.500 -0.214 0.000 1.077 163 K HN 0.856 nan 8.250 nan 0.000 0.440 164 E N 1.501 121.477 120.200 -0.373 0.000 2.256 164 E HA 0.276 4.626 4.350 0.000 0.000 0.268 164 E C -1.499 174.813 176.600 -0.481 0.000 0.877 164 E CA -0.811 55.426 56.400 -0.271 0.000 0.757 164 E CB 0.948 30.599 29.700 -0.083 0.000 1.183 164 E HN 0.319 nan 8.360 nan 0.000 0.418 165 Y N 1.043 121.381 120.300 0.063 0.000 2.360 165 Y HA 0.351 4.901 4.550 -0.000 0.000 0.337 165 Y C 0.082 176.015 175.900 0.055 0.000 1.039 165 Y CA -0.905 57.220 58.100 0.042 0.000 1.109 165 Y CB 1.834 40.364 38.460 0.116 0.000 1.201 165 Y HN 0.626 nan 8.280 nan 0.000 0.458 166 E N 2.752 122.968 120.200 0.026 0.000 2.176 166 E HA 0.367 4.717 4.350 0.000 0.000 0.267 166 E C -1.808 174.641 176.600 -0.252 0.000 0.893 166 E CA -0.610 55.771 56.400 -0.032 0.000 0.761 166 E CB 0.946 30.621 29.700 -0.042 0.000 1.133 166 E HN 0.632 nan 8.360 nan 0.000 0.409 167 Y N 1.185 121.207 120.300 -0.464 0.000 2.528 167 Y HA 0.437 4.987 4.550 -0.000 0.000 0.335 167 Y C 0.335 175.639 175.900 -0.993 0.000 1.093 167 Y CA -0.339 57.288 58.100 -0.787 0.000 1.134 167 Y CB 2.182 39.859 38.460 -1.305 0.000 1.253 167 Y HN 0.558 nan 8.280 nan 0.000 0.478 168 S N 0.460 115.730 115.700 -0.716 0.000 2.570 168 S HA 0.838 5.308 4.470 0.000 0.000 0.270 168 S C -1.836 172.439 174.600 -0.542 0.000 1.149 168 S CA -0.768 56.962 58.200 -0.783 0.000 0.837 168 S CB 1.677 64.446 63.200 -0.718 0.000 1.124 168 S HN 0.719 nan 8.310 nan 0.000 0.465 169 V N 0.460 120.101 119.914 -0.455 0.000 3.087 169 V HA 0.669 4.789 4.120 0.000 0.000 0.306 169 V C -1.853 174.062 176.094 -0.297 0.000 1.187 169 V CA -0.521 61.652 62.300 -0.213 0.000 0.999 169 V CB 2.113 33.960 31.823 0.041 0.000 1.049 169 V HN 1.068 nan 8.190 nan 0.000 0.431 170 E N 3.691 123.737 120.200 -0.256 0.000 2.222 170 E HA 0.586 4.936 4.350 0.000 0.000 0.267 170 E C -1.499 174.881 176.600 -0.366 0.000 0.884 170 E CA -0.448 55.752 56.400 -0.332 0.000 0.764 170 E CB 2.072 31.622 29.700 -0.250 0.000 1.169 170 E HN 0.743 nan 8.360 nan 0.000 0.413 171 c N 1.387 119.598 118.600 -0.648 0.000 2.779 171 c HA 0.561 5.131 4.570 0.000 0.000 0.314 171 c C -0.549 173.199 174.090 -0.569 0.000 1.231 171 c CA -0.710 55.229 56.329 -0.651 0.000 1.652 171 c CB 1.730 43.718 42.510 -0.870 0.000 2.198 171 c HN 0.767 nan 8.230 nan 0.000 0.483 172 Q N 1.062 120.708 119.800 -0.257 0.000 2.285 172 Q HA 0.357 4.697 4.340 0.000 0.000 0.269 172 Q C -0.783 175.223 176.000 0.010 0.000 1.030 172 Q CA -0.081 55.663 55.803 -0.098 0.000 0.788 172 Q CB 1.198 29.891 28.738 -0.075 0.000 1.266 172 Q HN 0.753 nan 8.270 nan 0.000 0.438 173 E N 3.078 123.337 120.200 0.098 0.000 2.417 173 E HA -0.049 4.301 4.350 0.000 0.000 0.261 173 E C -0.229 176.403 176.600 0.052 0.000 1.000 173 E CA -0.016 56.447 56.400 0.103 0.000 0.919 173 E CB 0.690 30.467 29.700 0.129 0.000 0.955 173 E HN 0.683 nan 8.360 nan 0.000 0.455 174 D N 2.343 122.766 120.400 0.039 0.000 2.106 174 D HA -0.135 4.505 4.640 0.000 0.000 0.191 174 D C 0.260 176.572 176.300 0.020 0.000 0.997 174 D CA 1.286 55.299 54.000 0.022 0.000 0.834 174 D CB 0.052 40.862 40.800 0.017 0.000 0.956 174 D HN 0.183 nan 8.370 nan 0.000 0.448 175 S N -0.221 115.494 115.700 0.025 0.000 2.406 175 S HA 0.590 5.061 4.470 0.000 0.000 0.224 175 S C -0.576 174.042 174.600 0.030 0.000 1.426 175 S CA -0.638 57.575 58.200 0.021 0.000 1.179 175 S CB 0.321 63.531 63.200 0.017 0.000 1.042 175 S HN 0.272 nan 8.310 nan 0.000 0.479 176 A N 1.827 124.666 122.820 0.032 0.000 2.302 176 A HA 0.614 4.934 4.320 0.000 0.000 0.285 176 A C 0.072 177.676 177.584 0.035 0.000 1.105 176 A CA -0.500 51.564 52.037 0.044 0.000 0.816 176 A CB 0.548 19.578 19.000 0.050 0.000 1.067 176 A HN 0.777 nan 8.150 nan 0.000 0.489 177 C N 4.065 123.393 119.300 0.046 0.000 2.653 177 C HA 0.574 5.034 4.460 0.000 0.000 0.291 177 C C -1.532 173.495 174.990 0.062 0.000 1.064 177 C CA -1.405 57.636 59.018 0.040 0.000 1.469 177 C CB -0.197 27.561 27.740 0.031 0.000 1.861 177 C HN 0.761 nan 8.230 nan 0.000 0.434 178 P HA -0.101 nan 4.420 nan 0.000 0.216 178 P C 1.464 178.875 177.300 0.185 0.000 1.150 178 P CA 1.869 65.028 63.100 0.099 0.000 0.843 178 P CB 0.223 31.921 31.700 -0.002 0.000 0.787 179 A N -0.868 122.059 122.820 0.179 0.000 2.067 179 A HA 0.302 4.622 4.320 0.000 0.000 0.217 179 A C 1.364 178.996 177.584 0.081 0.000 1.156 179 A CA 0.596 52.725 52.037 0.154 0.000 0.683 179 A CB -1.096 17.863 19.000 -0.070 0.000 0.808 179 A HN 0.261 nan 8.150 nan 0.000 0.455 180 A N 0.190 123.041 122.820 0.050 0.000 2.448 180 A HA 0.347 4.667 4.320 0.000 0.000 0.239 180 A C 0.299 177.888 177.584 0.007 0.000 1.080 180 A CA -0.116 51.937 52.037 0.026 0.000 0.779 180 A CB 0.007 19.024 19.000 0.028 0.000 1.026 180 A HN 0.478 nan 8.150 nan 0.000 0.499 181 E N 0.948 121.141 120.200 -0.012 0.000 2.105 181 E HA 0.191 4.541 4.350 0.000 0.000 0.285 181 E C -0.626 175.954 176.600 -0.033 0.000 1.055 181 E CA -0.151 56.222 56.400 -0.045 0.000 0.843 181 E CB 0.250 29.919 29.700 -0.052 0.000 1.067 181 E HN 0.635 nan 8.360 nan 0.000 0.398 182 E N 2.172 122.351 120.200 -0.035 0.000 2.376 182 E HA -0.009 4.341 4.350 0.000 0.000 0.266 182 E C 0.518 177.112 176.600 -0.010 0.000 1.009 182 E CA 0.219 56.644 56.400 0.043 0.000 0.902 182 E CB 0.984 30.799 29.700 0.192 0.000 0.972 182 E HN 0.607 nan 8.360 nan 0.000 0.439 183 S N 3.082 118.846 115.700 0.107 0.000 2.524 183 S HA 0.156 4.626 4.470 0.000 0.000 0.222 183 S C 0.445 175.235 174.600 0.316 0.000 1.040 183 S CA -0.329 57.947 58.200 0.127 0.000 0.915 183 S CB 0.301 63.541 63.200 0.066 0.000 0.831 183 S HN 0.278 nan 8.310 nan 0.000 0.492 184 L N 3.077 124.477 121.223 0.296 0.000 2.346 184 L HA 0.615 4.955 4.340 0.000 0.000 0.276 184 L C -2.694 174.193 176.870 0.029 0.000 1.006 184 L CA -2.543 52.396 54.840 0.165 0.000 0.817 184 L CB 2.136 44.226 42.059 0.051 0.000 1.272 184 L HN -0.015 nan 8.230 nan 0.000 0.421 185 P HA 0.237 nan 4.420 nan 0.000 0.278 185 P C -0.765 176.255 177.300 -0.468 0.000 1.266 185 P CA -0.507 62.163 63.100 -0.716 0.000 0.807 185 P CB 1.202 32.302 31.700 -1.000 0.000 1.094 186 I N 1.316 121.511 120.570 -0.626 0.000 2.519 186 I HA 0.172 4.342 4.170 0.000 0.000 0.287 186 I C 0.999 176.673 176.117 -0.738 0.000 1.047 186 I CA 0.133 61.053 61.300 -0.634 0.000 1.381 186 I CB 0.028 37.504 38.000 -0.872 0.000 1.417 186 I HN 0.292 nan 8.210 nan 0.000 0.540 187 E N 5.261 125.212 120.200 -0.416 0.000 2.199 187 E HA 0.525 4.875 4.350 0.000 0.000 0.269 187 E C -1.103 175.408 176.600 -0.149 0.000 0.899 187 E CA -0.687 55.542 56.400 -0.285 0.000 0.772 187 E CB 2.988 32.591 29.700 -0.162 0.000 1.155 187 E HN 0.194 nan 8.360 nan 0.000 0.408 188 V N 3.461 123.340 119.914 -0.059 0.000 2.540 188 V HA 0.467 4.587 4.120 0.000 0.000 0.302 188 V C -0.195 175.933 176.094 0.056 0.000 1.035 188 V CA -0.690 61.660 62.300 0.083 0.000 0.873 188 V CB 1.966 33.936 31.823 0.245 0.000 0.992 188 V HN 0.629 nan 8.190 nan 0.000 0.428 189 M N 5.142 124.769 119.600 0.045 0.000 2.259 189 M HA 0.667 5.147 4.480 0.000 0.000 0.304 189 M C -1.969 174.330 176.300 -0.001 0.000 1.019 189 M CA -0.533 54.778 55.300 0.018 0.000 0.922 189 M CB 1.934 34.538 32.600 0.006 0.000 1.600 189 M HN 0.439 nan 8.290 nan 0.000 0.433 190 V N 4.503 124.389 119.914 -0.047 0.000 2.384 190 V HA 0.349 4.469 4.120 0.000 0.000 0.287 190 V C -0.637 175.419 176.094 -0.063 0.000 1.020 190 V CA -0.738 61.487 62.300 -0.125 0.000 0.850 190 V CB 1.674 33.230 31.823 -0.445 0.000 0.987 190 V HN 0.736 nan 8.190 nan 0.000 0.436 191 D N 4.424 124.818 120.400 -0.009 0.000 2.295 191 D HA 0.555 5.195 4.640 0.000 0.000 0.248 191 D C 0.042 176.299 176.300 -0.072 0.000 1.154 191 D CA 0.222 54.199 54.000 -0.039 0.000 0.857 191 D CB 2.063 42.949 40.800 0.143 0.000 1.117 191 D HN 0.673 nan 8.370 nan 0.000 0.468 192 A N 2.344 125.009 122.820 -0.257 0.000 2.330 192 A HA 0.613 4.933 4.320 0.000 0.000 0.327 192 A C -0.598 176.772 177.584 -0.356 0.000 1.155 192 A CA -0.633 51.256 52.037 -0.247 0.000 0.803 192 A CB 1.271 20.268 19.000 -0.004 0.000 1.208 192 A HN 0.332 nan 8.150 nan 0.000 0.477 193 V N 3.593 123.275 119.914 -0.388 0.000 2.482 193 V HA 0.317 4.437 4.120 0.000 0.000 0.295 193 V C -0.510 175.472 176.094 -0.188 0.000 1.026 193 V CA -0.393 61.779 62.300 -0.212 0.000 0.856 193 V CB 1.451 33.200 31.823 -0.124 0.000 1.001 193 V HN 0.978 nan 8.190 nan 0.000 0.424 194 H N 5.603 124.540 119.070 -0.221 0.000 2.685 194 H HA 0.457 5.013 4.556 0.000 0.000 0.307 194 H C 0.448 175.668 175.328 -0.179 0.000 1.017 194 H CA -0.156 55.769 56.048 -0.205 0.000 1.237 194 H CB 0.614 30.270 29.762 -0.177 0.000 1.409 194 H HN 0.827 nan 8.280 nan 0.000 0.488 195 K N 1.876 122.083 120.400 -0.321 0.000 3.238 195 K HA -0.297 4.023 4.320 0.000 0.000 0.187 195 K C 0.393 176.877 176.600 -0.192 0.000 0.809 195 K CA 1.985 58.072 56.287 -0.334 0.000 0.511 195 K CB -1.027 31.139 32.500 -0.556 0.000 0.762 195 K HN 0.558 nan 8.250 nan 0.000 0.754 196 L N 0.694 121.804 121.223 -0.188 0.000 2.857 196 L HA 0.211 4.551 4.340 0.000 0.000 0.249 196 L C 0.297 177.261 176.870 0.156 0.000 1.172 196 L CA -0.237 54.613 54.840 0.016 0.000 0.980 196 L CB 0.472 42.618 42.059 0.146 0.000 1.299 196 L HN 0.202 nan 8.230 nan 0.000 0.535 197 K N 0.877 121.285 120.400 0.014 0.000 2.240 197 K HA 0.198 4.519 4.320 0.000 0.000 0.271 197 K C -1.421 175.236 176.600 0.096 0.000 1.018 197 K CA -0.537 55.847 56.287 0.161 0.000 0.874 197 K CB 1.121 33.602 32.500 -0.032 0.000 1.098 197 K HN -0.114 nan 8.250 nan 0.000 0.458 198 Y N 3.032 123.323 120.300 -0.015 0.000 2.334 198 Y HA 0.304 4.854 4.550 -0.000 0.000 0.328 198 Y C -0.815 174.949 175.900 -0.227 0.000 1.130 198 Y CA -0.077 57.927 58.100 -0.160 0.000 1.163 198 Y CB 1.311 39.614 38.460 -0.262 0.000 1.207 198 Y HN 0.678 nan 8.280 nan 0.000 0.471 199 E N 3.503 123.040 120.200 -1.106 0.000 2.390 199 E HA 0.242 4.592 4.350 0.000 0.000 0.277 199 E C -1.878 174.021 176.600 -1.168 0.000 0.939 199 E CA -1.090 54.778 56.400 -0.886 0.000 0.769 199 E CB 2.503 31.963 29.700 -0.399 0.000 1.251 199 E HN 0.623 nan 8.360 nan 0.000 0.450 200 Q N 1.659 120.908 119.800 -0.919 0.000 2.356 200 Q HA 0.474 4.814 4.340 0.000 0.000 0.270 200 Q C -1.852 173.729 176.000 -0.698 0.000 1.058 200 Q CA -0.634 54.795 55.803 -0.623 0.000 0.802 200 Q CB 1.377 29.912 28.738 -0.338 0.000 1.303 200 Q HN 0.489 nan 8.270 nan 0.000 0.444 201 Y N 0.231 120.393 120.300 -0.231 0.000 2.512 201 Y HA 0.587 5.137 4.550 -0.000 0.000 0.348 201 Y C -0.108 175.741 175.900 -0.086 0.000 0.990 201 Y CA -0.540 57.460 58.100 -0.167 0.000 1.033 201 Y CB 2.634 40.945 38.460 -0.248 0.000 1.259 201 Y HN 0.663 nan 8.280 nan 0.000 0.461 202 T N -1.735 112.905 114.554 0.145 0.000 2.883 202 T HA 0.793 5.143 4.350 0.000 0.000 0.301 202 T C -0.988 173.795 174.700 0.138 0.000 1.158 202 T CA -0.902 61.255 62.100 0.095 0.000 1.007 202 T CB 1.945 70.838 68.868 0.043 0.000 1.186 202 T HN 0.553 nan 8.240 nan 0.000 0.499 203 S N -0.000 115.770 115.700 0.118 0.000 2.556 203 S HA 0.807 5.277 4.470 0.000 0.000 0.271 203 S C -1.499 173.133 174.600 0.054 0.000 1.135 203 S CA -0.564 57.734 58.200 0.164 0.000 0.858 203 S CB 1.831 65.204 63.200 0.288 0.000 1.114 203 S HN 0.993 nan 8.310 nan 0.000 0.468 204 S N 1.960 117.683 115.700 0.038 0.000 2.548 204 S HA 0.905 5.375 4.470 0.000 0.000 0.276 204 S C -1.763 172.738 174.600 -0.165 0.000 1.129 204 S CA -0.593 57.472 58.200 -0.224 0.000 0.931 204 S CB 0.557 63.654 63.200 -0.172 0.000 1.068 204 S HN 0.784 nan 8.310 nan 0.000 0.480 205 F N 0.802 120.588 119.950 -0.272 0.000 2.770 205 F HA 0.676 5.203 4.527 -0.000 0.000 0.313 205 F C -2.023 173.540 175.800 -0.395 0.000 1.154 205 F CA -1.655 56.183 58.000 -0.271 0.000 0.923 205 F CB 0.321 39.235 39.000 -0.144 0.000 1.301 205 F HN 0.383 nan 8.300 nan 0.000 0.449 206 F N 2.530 122.599 119.950 0.198 0.000 2.397 206 F HA 0.467 4.994 4.527 0.000 0.000 0.331 206 F C 1.588 177.531 175.800 0.238 0.000 1.090 206 F CA -0.857 57.220 58.000 0.129 0.000 1.065 206 F CB 1.010 40.059 39.000 0.082 0.000 1.184 206 F HN 0.404 nan 8.300 nan 0.000 0.499 207 I N 1.923 122.701 120.570 0.346 0.000 2.151 207 I HA -0.301 3.869 4.170 0.000 0.000 0.243 207 I C 2.509 178.710 176.117 0.140 0.000 1.080 207 I CA 1.672 63.099 61.300 0.211 0.000 1.339 207 I CB -0.841 37.266 38.000 0.179 0.000 1.039 207 I HN 0.686 nan 8.210 nan 0.000 0.409 208 R N 0.843 121.445 120.500 0.169 0.000 2.139 208 R HA -0.194 4.146 4.340 0.000 0.000 0.243 208 R C 1.346 177.703 176.300 0.094 0.000 1.145 208 R CA 1.830 57.958 56.100 0.047 0.000 0.976 208 R CB -0.628 29.486 30.300 -0.310 0.000 0.866 208 R HN 0.339 nan 8.270 nan 0.000 0.449 209 D N 1.231 121.762 120.400 0.218 0.000 2.323 209 D HA 0.000 4.640 4.640 0.000 0.000 0.209 209 D C 1.754 178.135 176.300 0.135 0.000 0.973 209 D CA 1.033 55.200 54.000 0.277 0.000 0.874 209 D CB 0.185 41.182 40.800 0.329 0.000 0.930 209 D HN 0.585 nan 8.370 nan 0.000 0.521 210 I N -2.499 118.097 120.570 0.043 0.000 3.976 210 I HA 0.159 4.329 4.170 0.000 0.000 0.337 210 I C 0.269 176.363 176.117 -0.038 0.000 1.359 210 I CA -0.391 60.870 61.300 -0.064 0.000 1.098 210 I CB 0.356 38.178 38.000 -0.296 0.000 1.027 210 I HN -0.326 nan 8.210 nan 0.000 0.394 211 I N 3.261 123.819 120.570 -0.020 0.000 2.752 211 I HA 0.025 4.195 4.170 0.000 0.000 0.289 211 I C 0.306 176.423 176.117 -0.001 0.000 1.197 211 I CA 0.815 62.092 61.300 -0.039 0.000 1.432 211 I CB 0.362 38.318 38.000 -0.073 0.000 1.359 211 I HN 0.405 nan 8.210 nan 0.000 0.571 212 K N 8.321 128.733 120.400 0.020 0.000 2.716 212 K HA 0.414 4.734 4.320 0.000 0.000 0.249 212 K C -2.767 173.844 176.600 0.019 0.000 1.004 212 K CA -1.333 54.950 56.287 -0.006 0.000 0.968 212 K CB 1.855 34.355 32.500 0.000 0.000 1.214 212 K HN 0.162 nan 8.250 nan 0.000 0.476 213 P HA 0.042 nan 4.420 nan 0.000 0.270 213 P C -0.590 176.700 177.300 -0.017 0.000 1.223 213 P CA -0.197 62.880 63.100 -0.038 0.000 0.785 213 P CB 0.563 32.016 31.700 -0.412 0.000 0.923 214 D N 1.214 121.644 120.400 0.050 0.000 2.371 214 D HA 0.174 4.814 4.640 0.000 0.000 0.242 214 D C -2.024 174.271 176.300 -0.007 0.000 1.218 214 D CA -1.037 52.987 54.000 0.040 0.000 0.945 214 D CB -0.691 40.161 40.800 0.086 0.000 1.137 214 D HN 0.206 nan 8.370 nan 0.000 0.464 215 P HA 0.210 nan 4.420 nan 0.000 0.272 215 P C -2.513 174.792 177.300 0.008 0.000 1.230 215 P CA -0.965 62.124 63.100 -0.018 0.000 0.788 215 P CB -0.206 31.494 31.700 0.000 0.000 0.949 216 P HA 0.054 nan 4.420 nan 0.000 0.269 216 P C -0.257 177.092 177.300 0.082 0.000 1.215 216 P CA 0.135 63.255 63.100 0.034 0.000 0.780 216 P CB 0.335 31.928 31.700 -0.177 0.000 0.898 217 K N 1.260 121.753 120.400 0.155 0.000 2.245 217 K HA 0.365 4.685 4.320 0.000 0.000 0.234 217 K C -0.237 176.455 176.600 0.154 0.000 1.021 217 K CA -0.725 55.647 56.287 0.141 0.000 0.898 217 K CB 0.342 32.931 32.500 0.147 0.000 1.163 217 K HN 0.170 nan 8.250 nan 0.000 0.459 218 N N 0.202 118.972 118.700 0.117 0.000 2.702 218 N HA -0.208 4.532 4.740 0.000 0.000 0.255 218 N C -0.716 174.868 175.510 0.123 0.000 0.983 218 N CA 0.575 53.687 53.050 0.103 0.000 0.768 218 N CB -1.286 37.257 38.487 0.093 0.000 0.918 218 N HN 0.556 nan 8.380 nan 0.000 0.540 219 L N 0.369 121.667 121.223 0.125 0.000 2.499 219 L HA 0.113 4.453 4.340 0.000 0.000 0.273 219 L C 0.470 177.401 176.870 0.102 0.000 1.195 219 L CA 0.850 55.776 54.840 0.144 0.000 0.882 219 L CB 0.261 42.372 42.059 0.087 0.000 1.133 219 L HN 0.267 nan 8.230 nan 0.000 0.483 220 Q N 4.552 124.419 119.800 0.112 0.000 2.418 220 Q HA 0.578 4.918 4.340 0.000 0.000 0.282 220 Q C -1.623 174.416 176.000 0.065 0.000 1.044 220 Q CA -0.844 55.000 55.803 0.068 0.000 0.813 220 Q CB 2.425 31.192 28.738 0.048 0.000 1.428 220 Q HN 0.566 nan 8.270 nan 0.000 0.402 221 L N 1.127 122.375 121.223 0.040 0.000 2.346 221 L HA 0.757 5.097 4.340 0.000 0.000 0.276 221 L C -0.233 176.647 176.870 0.018 0.000 1.006 221 L CA -0.697 54.162 54.840 0.031 0.000 0.817 221 L CB 1.510 43.581 42.059 0.021 0.000 1.272 221 L HN 0.686 nan 8.230 nan 0.000 0.421 222 K N 3.463 123.870 120.400 0.013 0.000 2.687 222 K HA 0.527 4.847 4.320 0.000 0.000 0.197 222 K C -2.832 173.770 176.600 0.003 0.000 1.049 222 K CA -1.525 54.766 56.287 0.005 0.000 1.030 222 K CB 0.375 32.874 32.500 -0.001 0.000 1.261 222 K HN 0.335 nan 8.250 nan 0.000 0.565 223 P HA 0.495 nan 4.420 nan 0.000 0.269 223 P C 0.209 177.509 177.300 -0.000 0.000 1.209 223 P CA -0.213 62.888 63.100 0.001 0.000 0.776 223 P CB 1.006 32.705 31.700 -0.001 0.000 0.876 230 V N 0.474 120.391 119.914 0.005 0.000 2.975 230 V HA 0.614 4.734 4.120 0.000 0.000 0.318 230 V C -0.056 176.048 176.094 0.017 0.000 1.077 230 V CA -0.947 61.358 62.300 0.009 0.000 1.000 230 V CB 1.908 33.738 31.823 0.011 0.000 1.066 230 V HN 0.691 nan 8.190 nan 0.000 0.452 231 E N 0.756 120.965 120.200 0.015 0.000 2.081 231 E HA 0.499 4.849 4.350 0.000 0.000 0.276 231 E C -1.215 175.403 176.600 0.030 0.000 0.950 231 E CA -0.374 56.033 56.400 0.012 0.000 0.776 231 E CB 1.612 31.308 29.700 -0.006 0.000 1.094 231 E HN 0.584 nan 8.360 nan 0.000 0.402 232 V N 3.703 123.659 119.914 0.071 0.000 2.498 232 V HA 0.321 4.441 4.120 0.000 0.000 0.279 232 V C 0.191 176.354 176.094 0.116 0.000 1.048 232 V CA -0.322 62.073 62.300 0.158 0.000 0.967 232 V CB 1.099 33.086 31.823 0.274 0.000 0.988 232 V HN 0.721 nan 8.190 nan 0.000 0.473 233 S N 4.000 119.772 115.700 0.121 0.000 2.599 233 S HA 0.947 5.417 4.470 0.000 0.000 0.287 233 S C -1.254 173.440 174.600 0.156 0.000 1.105 233 S CA -0.766 57.374 58.200 -0.101 0.000 0.899 233 S CB 2.440 65.554 63.200 -0.142 0.000 1.100 233 S HN 1.121 nan 8.310 nan 0.000 0.482 234 W N -0.326 120.918 121.300 -0.093 0.000 2.926 234 W HA 0.814 5.474 4.660 -0.000 0.000 0.361 234 W C -1.695 174.784 176.519 -0.066 0.000 1.195 234 W CA -0.766 56.523 57.345 -0.093 0.000 1.177 234 W CB 0.180 29.546 29.460 -0.158 0.000 1.453 234 W HN 0.744 nan 8.180 nan 0.000 0.571 235 E N -0.008 120.364 120.200 0.286 0.000 2.392 235 E HA 0.393 4.743 4.350 0.000 0.000 0.269 235 E C -1.494 175.353 176.600 0.412 0.000 0.924 235 E CA -1.254 55.305 56.400 0.264 0.000 0.784 235 E CB 2.117 31.937 29.700 0.199 0.000 1.292 235 E HN 0.336 nan 8.360 nan 0.000 0.447 236 Y N 1.706 122.110 120.300 0.174 0.000 2.480 236 Y HA 0.106 4.656 4.550 -0.000 0.000 0.338 236 Y C -1.789 174.218 175.900 0.179 0.000 1.220 236 Y CA -1.718 56.463 58.100 0.135 0.000 1.430 236 Y CB 0.029 38.374 38.460 -0.191 0.000 1.311 236 Y HN 0.263 nan 8.280 nan 0.000 0.575 237 P HA 0.016 nan 4.420 nan 0.000 0.275 237 P C -0.095 177.407 177.300 0.337 0.000 1.228 237 P CA -0.114 63.140 63.100 0.256 0.000 0.786 237 P CB 1.027 32.837 31.700 0.184 0.000 0.927 238 D N 0.873 121.428 120.400 0.259 0.000 2.182 238 D HA -0.123 4.517 4.640 0.000 0.000 0.201 238 D C 1.741 178.185 176.300 0.240 0.000 0.986 238 D CA 1.909 56.054 54.000 0.242 0.000 0.847 238 D CB -0.593 40.305 40.800 0.163 0.000 0.942 238 D HN 0.497 nan 8.370 nan 0.000 0.467 239 T N -3.040 111.650 114.554 0.227 0.000 3.055 239 T HA -0.116 4.234 4.350 0.000 0.000 0.265 239 T C 1.022 175.870 174.700 0.247 0.000 1.111 239 T CA -0.271 61.944 62.100 0.190 0.000 1.118 239 T CB -0.237 68.720 68.868 0.149 0.000 0.909 239 T HN 0.230 nan 8.240 nan 0.000 0.501 240 W N 2.774 124.162 121.300 0.147 0.000 2.148 240 W HA 0.295 4.955 4.660 -0.000 0.000 0.347 240 W C -0.465 176.170 176.519 0.193 0.000 1.288 240 W CA -0.562 56.879 57.345 0.160 0.000 1.252 240 W CB 0.551 30.140 29.460 0.215 0.000 1.156 240 W HN 0.090 nan 8.180 nan 0.000 0.580 241 S N 2.174 117.334 115.700 -0.900 0.000 2.568 241 S HA 0.141 4.611 4.470 0.000 0.000 0.282 241 S C 0.220 174.734 174.600 -0.144 0.000 1.338 241 S CA 0.024 57.796 58.200 -0.713 0.000 1.045 241 S CB 1.044 63.377 63.200 -1.445 0.000 0.873 241 S HN 0.456 nan 8.310 nan 0.000 0.516 242 T N 0.042 114.603 114.554 0.012 0.000 2.930 242 T HA 0.676 5.026 4.350 0.000 0.000 0.290 242 T C -3.073 171.812 174.700 0.308 0.000 1.052 242 T CA -2.088 60.126 62.100 0.190 0.000 1.017 242 T CB 1.119 69.980 68.868 -0.012 0.000 1.137 242 T HN 0.327 nan 8.240 nan 0.000 0.511 243 P HA 0.273 nan 4.420 nan 0.000 0.275 243 P C 0.272 177.788 177.300 0.360 0.000 1.228 243 P CA -0.309 62.883 63.100 0.153 0.000 0.786 243 P CB 0.532 32.287 31.700 0.093 0.000 0.927 244 H N 0.031 119.251 119.070 0.250 0.000 2.521 244 H HA -0.094 4.462 4.556 -0.000 0.000 0.286 244 H C 1.961 177.438 175.328 0.248 0.000 1.034 244 H CA 1.134 57.348 56.048 0.276 0.000 1.278 244 H CB 0.074 29.761 29.762 -0.126 0.000 1.386 244 H HN 0.480 nan 8.280 nan 0.000 0.567 245 S N -0.351 115.518 115.700 0.282 0.000 2.481 245 S HA -0.166 4.304 4.470 0.000 0.000 0.231 245 S C 1.695 176.424 174.600 0.215 0.000 0.996 245 S CA 0.663 58.987 58.200 0.208 0.000 0.942 245 S CB -0.181 63.099 63.200 0.134 0.000 0.768 245 S HN 0.515 nan 8.310 nan 0.000 0.520 246 Y N 0.976 121.322 120.300 0.078 0.000 2.333 246 Y HA 0.422 4.972 4.550 0.000 0.000 0.287 246 Y C 0.159 176.002 175.900 -0.095 0.000 1.149 246 Y CA -0.270 57.753 58.100 -0.129 0.000 1.193 246 Y CB 0.233 38.475 38.460 -0.364 0.000 1.175 246 Y HN 0.187 nan 8.280 nan 0.000 0.518 247 F N 2.348 122.618 119.950 0.533 0.000 2.661 247 F HA 0.223 4.750 4.527 0.000 0.000 0.356 247 F C 0.456 176.725 175.800 0.780 0.000 1.244 247 F CA -0.385 57.954 58.000 0.564 0.000 1.290 247 F CB -0.332 38.898 39.000 0.383 0.000 1.677 247 F HN -0.128 nan 8.300 nan 0.000 0.649 248 S N 2.417 118.493 115.700 0.626 0.000 2.576 248 S HA 0.521 4.991 4.470 0.000 0.000 0.276 248 S C 0.080 174.771 174.600 0.151 0.000 1.339 248 S CA -0.509 57.951 58.200 0.433 0.000 1.039 248 S CB 1.105 64.416 63.200 0.187 0.000 0.902 248 S HN 0.349 nan 8.310 nan 0.000 0.516 249 L N 1.038 122.203 121.223 -0.097 0.000 2.303 249 L HA 0.687 5.027 4.340 0.000 0.000 0.266 249 L C 0.362 176.793 176.870 -0.732 0.000 1.011 249 L CA -0.550 53.860 54.840 -0.717 0.000 0.818 249 L CB 2.233 43.422 42.059 -1.450 0.000 1.326 249 L HN 0.549 nan 8.230 nan 0.000 0.435 250 T N -0.157 113.851 114.554 -0.910 0.000 2.916 250 T HA 0.744 5.094 4.350 0.000 0.000 0.292 250 T C -1.324 172.932 174.700 -0.741 0.000 1.055 250 T CA -0.290 61.456 62.100 -0.589 0.000 1.009 250 T CB 0.931 69.637 68.868 -0.270 0.000 1.118 250 T HN 0.246 nan 8.240 nan 0.000 0.497 251 F N 0.753 120.816 119.950 0.188 0.000 2.629 251 F HA 0.711 5.238 4.527 0.000 0.000 0.316 251 F C -0.082 175.845 175.800 0.212 0.000 1.081 251 F CA -0.921 57.201 58.000 0.203 0.000 0.954 251 F CB 1.667 40.756 39.000 0.150 0.000 1.337 251 F HN 0.626 nan 8.300 nan 0.000 0.474 252 C N 2.415 121.814 119.300 0.165 0.000 2.431 252 C HA 0.893 5.353 4.460 0.000 0.000 0.321 252 C C -1.220 173.669 174.990 -0.169 0.000 1.202 252 C CA -0.460 58.457 59.018 -0.168 0.000 1.398 252 C CB 0.299 27.705 27.740 -0.557 0.000 2.047 252 C HN 0.593 nan 8.230 nan 0.000 0.465 253 V N 6.290 126.093 119.914 -0.186 0.000 2.459 253 V HA 0.582 4.702 4.120 0.000 0.000 0.295 253 V C -0.320 175.689 176.094 -0.143 0.000 1.029 253 V CA -0.256 61.958 62.300 -0.143 0.000 0.874 253 V CB 1.488 33.251 31.823 -0.100 0.000 0.985 253 V HN 0.896 nan 8.190 nan 0.000 0.438 254 Q N 3.578 123.300 119.800 -0.130 0.000 2.323 254 Q HA 0.710 5.050 4.340 0.000 0.000 0.271 254 Q C -1.320 174.531 176.000 -0.249 0.000 1.048 254 Q CA -0.654 55.010 55.803 -0.232 0.000 0.792 254 Q CB 2.377 30.879 28.738 -0.393 0.000 1.280 254 Q HN 0.736 nan 8.270 nan 0.000 0.441 255 V N 1.583 121.380 119.914 -0.195 0.000 2.532 255 V HA 0.803 4.923 4.120 0.000 0.000 0.295 255 V C -0.906 175.081 176.094 -0.178 0.000 1.041 255 V CA -0.465 61.737 62.300 -0.163 0.000 0.926 255 V CB 1.036 32.795 31.823 -0.106 0.000 0.992 255 V HN 0.963 nan 8.190 nan 0.000 0.457 256 Q N 2.809 122.505 119.800 -0.173 0.000 2.594 256 Q HA 0.777 5.117 4.340 0.000 0.000 0.278 256 Q C -0.577 175.342 176.000 -0.135 0.000 0.961 256 Q CA -0.424 55.280 55.803 -0.165 0.000 0.844 256 Q CB 1.448 30.053 28.738 -0.222 0.000 1.475 256 Q HN 1.077 nan 8.270 nan 0.000 0.389 265 D N 0.789 121.162 120.400 -0.045 0.000 2.772 265 D HA 0.386 5.026 4.640 0.000 0.000 0.272 265 D C -0.298 175.933 176.300 -0.115 0.000 1.314 265 D CA -0.095 53.861 54.000 -0.073 0.000 0.835 265 D CB 0.520 41.270 40.800 -0.083 0.000 1.080 265 D HN 0.148 nan 8.370 nan 0.000 0.482 266 R N 0.165 120.585 120.500 -0.133 0.000 2.686 266 R HA 0.621 4.961 4.340 0.000 0.000 0.283 266 R C -1.048 175.049 176.300 -0.339 0.000 0.978 266 R CA -0.967 54.976 56.100 -0.263 0.000 0.897 266 R CB 2.400 32.505 30.300 -0.324 0.000 1.192 266 R HN -0.012 nan 8.270 nan 0.000 0.457 267 V N -0.181 119.495 119.914 -0.397 0.000 2.864 267 V HA 0.734 4.854 4.120 0.000 0.000 0.314 267 V C -1.078 174.731 176.094 -0.475 0.000 1.073 267 V CA -0.852 61.272 62.300 -0.294 0.000 0.956 267 V CB 1.785 33.579 31.823 -0.049 0.000 1.023 267 V HN 0.528 nan 8.190 nan 0.000 0.435 268 F N 1.326 121.340 119.950 0.106 0.000 2.508 268 F HA 0.868 5.395 4.527 0.001 0.000 0.325 268 F C 0.422 176.332 175.800 0.183 0.000 1.090 268 F CA -0.359 57.727 58.000 0.144 0.000 0.945 268 F CB 2.317 41.391 39.000 0.122 0.000 1.156 268 F HN 0.861 nan 8.300 nan 0.000 0.463 269 T N 0.382 115.181 114.554 0.409 0.000 2.886 269 T HA 0.235 4.585 4.350 0.000 0.000 0.330 269 T C -0.535 174.415 174.700 0.417 0.000 1.488 269 T CA -0.594 61.724 62.100 0.362 0.000 1.054 269 T CB 1.376 70.451 68.868 0.344 0.000 1.348 269 T HN 0.570 nan 8.240 nan 0.000 0.489 270 D N 1.500 122.087 120.400 0.312 0.000 2.354 270 D HA 0.180 4.820 4.640 0.000 0.000 0.209 270 D C 0.586 177.130 176.300 0.407 0.000 1.015 270 D CA 0.428 54.612 54.000 0.308 0.000 0.867 270 D CB 0.468 41.372 40.800 0.173 0.000 0.933 270 D HN 0.433 nan 8.370 nan 0.000 0.520 271 K N 0.332 120.914 120.400 0.304 0.000 2.180 271 K HA 0.161 4.481 4.320 0.000 0.000 0.251 271 K C 1.002 177.601 176.600 -0.002 0.000 1.014 271 K CA 0.096 56.470 56.287 0.145 0.000 0.913 271 K CB 0.618 33.137 32.500 0.032 0.000 1.008 271 K HN -0.052 nan 8.250 nan 0.000 0.490 272 T N -2.243 112.099 114.554 -0.354 0.000 3.273 272 T HA 0.103 4.453 4.350 0.000 0.000 0.254 272 T C 0.087 173.722 174.700 -1.776 0.000 1.002 272 T CA -0.581 60.812 62.100 -1.179 0.000 0.913 272 T CB -0.509 67.928 68.868 -0.718 0.000 1.056 272 T HN 0.498 nan 8.240 nan 0.000 0.576 273 S N -0.582 114.414 115.700 -1.173 0.000 2.570 273 S HA 0.877 5.347 4.470 0.000 0.000 0.270 273 S C -1.204 173.225 174.600 -0.286 0.000 1.149 273 S CA -0.693 57.019 58.200 -0.814 0.000 0.837 273 S CB 1.744 64.698 63.200 -0.410 0.000 1.124 273 S HN 1.022 nan 8.310 nan 0.000 0.465 274 A N 1.011 123.810 122.820 -0.034 0.000 2.604 274 A HA 0.848 5.168 4.320 0.000 0.000 0.295 274 A C -0.655 176.976 177.584 0.078 0.000 1.067 274 A CA -0.615 51.488 52.037 0.109 0.000 0.683 274 A CB 1.262 20.424 19.000 0.270 0.000 1.281 274 A HN 1.603 nan 8.150 nan 0.000 0.407 275 T N -0.108 114.481 114.554 0.058 0.000 2.791 275 T HA 0.678 5.028 4.350 0.000 0.000 0.288 275 T C 0.017 174.738 174.700 0.036 0.000 0.999 275 T CA -0.167 61.956 62.100 0.038 0.000 0.952 275 T CB 0.475 69.356 68.868 0.022 0.000 0.938 275 T HN 1.970 nan 8.240 nan 0.000 0.444 276 V N 0.244 120.176 119.914 0.029 0.000 3.126 276 V HA 0.711 4.831 4.120 0.000 0.000 0.314 276 V C -0.559 175.537 176.094 0.002 0.000 1.138 276 V CA -1.624 60.684 62.300 0.013 0.000 1.034 276 V CB 1.766 33.592 31.823 0.005 0.000 1.075 276 V HN 0.892 nan 8.190 nan 0.000 0.442 277 I N 1.853 122.419 120.570 -0.008 0.000 2.282 277 I HA 0.265 4.435 4.170 0.000 0.000 0.290 277 I C -0.070 176.034 176.117 -0.021 0.000 1.090 277 I CA -0.096 61.197 61.300 -0.012 0.000 1.231 277 I CB 0.762 38.754 38.000 -0.012 0.000 1.434 277 I HN 0.653 nan 8.210 nan 0.000 0.487 278 c N 6.572 125.161 118.600 -0.018 0.000 2.540 278 c HA 0.196 4.766 4.570 0.000 0.000 0.377 278 c C 1.371 175.445 174.090 -0.027 0.000 1.274 278 c CA -0.407 55.907 56.329 -0.025 0.000 1.718 278 c CB -0.773 41.726 42.510 -0.019 0.000 2.391 278 c HN 0.724 nan 8.230 nan 0.000 0.565 279 R N 3.350 123.829 120.500 -0.034 0.000 2.697 279 R HA 0.342 4.682 4.340 0.000 0.000 0.262 279 R C -0.093 176.188 176.300 -0.032 0.000 1.255 279 R CA -0.703 55.377 56.100 -0.032 0.000 1.136 279 R CB 0.281 30.558 30.300 -0.038 0.000 1.169 279 R HN 0.797 nan 8.270 nan 0.000 0.594 280 K N 0.512 120.894 120.400 -0.030 0.000 2.156 280 K HA 0.215 4.535 4.320 0.000 0.000 0.271 280 K C -0.390 176.190 176.600 -0.034 0.000 0.995 280 K CA -0.221 56.049 56.287 -0.029 0.000 0.890 280 K CB 0.515 33.001 32.500 -0.024 0.000 1.073 280 K HN 0.648 nan 8.250 nan 0.000 0.454 281 N N -0.331 118.348 118.700 -0.035 0.000 2.980 281 N HA -0.171 4.569 4.740 0.000 0.000 0.219 281 N C -0.848 174.632 175.510 -0.050 0.000 0.883 281 N CA 1.295 54.322 53.050 -0.040 0.000 1.018 281 N CB -1.342 37.122 38.487 -0.038 0.000 1.041 281 N HN 0.611 nan 8.380 nan 0.000 0.592 282 A N 0.338 123.126 122.820 -0.054 0.000 2.257 282 A HA 0.755 5.075 4.320 0.000 0.000 0.289 282 A C 0.615 178.154 177.584 -0.075 0.000 1.095 282 A CA 0.530 52.525 52.037 -0.070 0.000 0.836 282 A CB 0.684 19.641 19.000 -0.072 0.000 1.111 282 A HN 0.538 nan 8.150 nan 0.000 0.497 283 S N -0.668 114.973 115.700 -0.100 0.000 2.548 283 S HA 0.723 5.193 4.470 0.000 0.000 0.286 283 S C -0.773 173.748 174.600 -0.132 0.000 1.098 283 S CA -0.515 57.622 58.200 -0.105 0.000 0.930 283 S CB 1.024 64.155 63.200 -0.115 0.000 1.070 283 S HN 0.517 nan 8.310 nan 0.000 0.480 284 I N 2.165 122.670 120.570 -0.108 0.000 2.359 284 I HA 0.447 4.617 4.170 0.000 0.000 0.294 284 I C -0.080 175.957 176.117 -0.135 0.000 0.987 284 I CA -0.212 61.019 61.300 -0.115 0.000 1.225 284 I CB 1.829 39.794 38.000 -0.058 0.000 1.366 284 I HN 0.610 nan 8.210 nan 0.000 0.466 285 S N 4.727 120.311 115.700 -0.193 0.000 2.513 285 S HA 0.726 5.196 4.470 0.000 0.000 0.299 285 S C -0.626 173.996 174.600 0.037 0.000 1.087 285 S CA -0.632 57.487 58.200 -0.135 0.000 1.012 285 S CB 2.309 65.232 63.200 -0.463 0.000 1.044 285 S HN 0.287 nan 8.310 nan 0.000 0.485 286 V N 3.444 123.410 119.914 0.088 0.000 2.709 286 V HA 0.671 4.791 4.120 0.000 0.000 0.308 286 V C -0.266 175.763 176.094 -0.109 0.000 1.062 286 V CA -0.963 61.244 62.300 -0.156 0.000 0.901 286 V CB 1.861 33.226 31.823 -0.763 0.000 1.003 286 V HN 0.969 nan 8.190 nan 0.000 0.425 287 R N 3.142 123.476 120.500 -0.277 0.000 2.867 287 R HA 0.985 5.325 4.340 0.000 0.000 0.268 287 R C -0.943 175.372 176.300 0.025 0.000 1.014 287 R CA -0.771 55.133 56.100 -0.326 0.000 0.946 287 R CB 2.427 32.202 30.300 -0.876 0.000 1.208 287 R HN 0.775 nan 8.270 nan 0.000 0.477 288 A N 0.831 123.679 122.820 0.047 0.000 2.423 288 A HA 0.588 4.908 4.320 0.000 0.000 0.304 288 A C -1.333 176.020 177.584 -0.385 0.000 1.104 288 A CA -0.735 51.194 52.037 -0.180 0.000 0.757 288 A CB 2.292 21.058 19.000 -0.391 0.000 1.313 288 A HN 0.759 nan 8.150 nan 0.000 0.423 289 Q N 0.585 119.886 119.800 -0.832 0.000 2.418 289 Q HA 0.221 4.561 4.340 0.000 0.000 0.282 289 Q C -1.556 173.974 176.000 -0.783 0.000 1.044 289 Q CA -0.709 54.502 55.803 -0.987 0.000 0.813 289 Q CB 1.942 29.593 28.738 -1.812 0.000 1.428 289 Q HN 0.886 nan 8.270 nan 0.000 0.402 290 D N 1.890 121.986 120.400 -0.507 0.000 2.533 290 D HA -0.065 4.575 4.640 0.000 0.000 0.236 290 D C 0.652 176.751 176.300 -0.336 0.000 1.137 290 D CA 0.552 54.420 54.000 -0.219 0.000 0.867 290 D CB 0.894 41.795 40.800 0.169 0.000 1.170 290 D HN 0.588 nan 8.370 nan 0.000 0.474 291 R N 2.799 123.037 120.500 -0.437 0.000 2.148 291 R HA -0.156 4.184 4.340 0.000 0.000 0.227 291 R C 0.869 176.815 176.300 -0.590 0.000 1.103 291 R CA 1.300 57.008 56.100 -0.653 0.000 0.983 291 R CB 0.105 29.813 30.300 -0.986 0.000 0.874 291 R HN 0.616 nan 8.270 nan 0.000 0.451 292 Y N -3.012 117.304 120.300 0.027 0.000 2.430 292 Y HA 0.169 4.719 4.550 0.000 0.000 0.248 292 Y C -0.370 175.592 175.900 0.103 0.000 1.108 292 Y CA -0.596 57.528 58.100 0.039 0.000 1.264 292 Y CB 0.617 39.096 38.460 0.031 0.000 1.172 292 Y HN -0.065 nan 8.280 nan 0.000 0.520 293 Y N -0.060 120.288 120.300 0.079 0.000 2.373 293 Y HA 0.402 4.952 4.550 -0.000 0.000 0.336 293 Y C 0.051 175.933 175.900 -0.029 0.000 0.979 293 Y CA -1.390 56.744 58.100 0.057 0.000 1.080 293 Y CB 1.857 40.395 38.460 0.129 0.000 1.190 293 Y HN -0.255 nan 8.280 nan 0.000 0.446 294 S N 4.494 120.023 115.700 -0.285 0.000 4.175 294 S HA 0.167 4.637 4.470 0.000 0.000 0.193 294 S C -0.019 174.493 174.600 -0.146 0.000 1.373 294 S CA 0.048 58.105 58.200 -0.237 0.000 0.908 294 S CB -1.171 61.884 63.200 -0.241 0.000 1.547 294 S HN 0.693 nan 8.310 nan 0.000 0.440 295 S N 2.353 118.042 115.700 -0.019 0.000 2.590 295 S HA 0.556 5.026 4.470 0.000 0.000 0.282 295 S C 0.265 174.790 174.600 -0.126 0.000 1.136 295 S CA -0.842 57.376 58.200 0.029 0.000 1.030 295 S CB 0.107 63.397 63.200 0.150 0.000 1.195 295 S HN 0.468 nan 8.310 nan 0.000 0.506 296 S N 0.253 115.902 115.700 -0.086 0.000 2.576 296 S HA 0.225 4.695 4.470 0.000 0.000 0.276 296 S C -0.643 173.847 174.600 -0.183 0.000 1.339 296 S CA -0.517 57.625 58.200 -0.096 0.000 1.039 296 S CB -0.177 63.004 63.200 -0.032 0.000 0.902 296 S HN 0.562 nan 8.310 nan 0.000 0.516 297 W N 2.082 123.282 121.300 -0.166 0.000 2.202 297 W HA 0.314 4.974 4.660 -0.000 0.000 0.332 297 W C 1.265 177.623 176.519 -0.268 0.000 1.263 297 W CA -0.333 56.860 57.345 -0.253 0.000 1.223 297 W CB 0.496 29.772 29.460 -0.307 0.000 1.128 297 W HN 0.774 nan 8.180 nan 0.000 0.573 298 S N 1.479 117.165 115.700 -0.024 0.000 2.617 298 S HA 0.202 4.672 4.470 0.000 0.000 0.259 298 S C 0.156 174.654 174.600 -0.170 0.000 1.301 298 S CA -0.850 57.289 58.200 -0.102 0.000 0.984 298 S CB 0.713 63.839 63.200 -0.124 0.000 0.954 298 S HN 0.451 nan 8.310 nan 0.000 0.572 299 E N -0.120 120.004 120.200 -0.127 0.000 2.392 299 E HA 0.144 4.494 4.350 0.000 0.000 0.256 299 E C -0.719 175.806 176.600 -0.125 0.000 1.145 299 E CA -0.051 56.278 56.400 -0.119 0.000 0.929 299 E CB 0.312 29.993 29.700 -0.032 0.000 0.998 299 E HN 0.711 nan 8.360 nan 0.000 0.442 300 W N 0.217 121.470 121.300 -0.077 0.000 2.202 300 W HA 0.361 5.021 4.660 0.000 0.000 0.332 300 W C 0.326 176.787 176.519 -0.096 0.000 1.263 300 W CA -0.373 56.908 57.345 -0.108 0.000 1.223 300 W CB 0.744 30.130 29.460 -0.124 0.000 1.128 300 W HN 0.363 nan 8.180 nan 0.000 0.573 301 A N 2.507 125.425 122.820 0.163 0.000 2.318 301 A HA 0.779 5.099 4.320 0.000 0.000 0.324 301 A C -0.657 176.952 177.584 0.041 0.000 1.170 301 A CA -0.567 51.508 52.037 0.062 0.000 0.810 301 A CB 0.753 19.756 19.000 0.004 0.000 1.198 301 A HN 0.464 nan 8.150 nan 0.000 0.484 302 S N 0.275 115.981 115.700 0.010 0.000 2.566 302 S HA 0.770 5.240 4.470 0.000 0.000 0.298 302 S C -0.873 173.712 174.600 -0.025 0.000 1.083 302 S CA -0.677 57.504 58.200 -0.032 0.000 0.978 302 S CB 1.867 65.023 63.200 -0.073 0.000 1.073 302 S HN 0.966 nan 8.310 nan 0.000 0.491 303 V N 2.986 122.879 119.914 -0.036 0.000 2.888 303 V HA 0.603 4.723 4.120 0.000 0.000 0.309 303 V C -2.569 173.503 176.094 -0.036 0.000 1.114 303 V CA -2.198 60.089 62.300 -0.021 0.000 0.940 303 V CB 2.675 34.499 31.823 0.000 0.000 1.021 303 V HN 0.743 nan 8.190 nan 0.000 0.426 304 P HA 0.301 nan 4.420 nan 0.000 0.285 304 P C -0.090 177.191 177.300 -0.030 0.000 1.259 304 P CA -0.145 62.933 63.100 -0.037 0.000 0.794 304 P CB 1.133 32.815 31.700 -0.030 0.000 0.940 305 c N 0.000 118.577 118.600 -0.038 0.000 2.653 305 c HA 0.000 4.570 4.570 0.000 0.000 0.325 305 c CA 0.000 56.310 56.329 -0.031 0.000 1.963 305 c CB 0.000 42.487 42.510 -0.039 0.000 2.134 305 c HN 0.000 nan 8.230 nan 0.000 0.568