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 3iu8_1_A DATA FIRST_RESID 2 DATA SEQUENCE PSRTALSPGV LSPTRPVPNW IARPEYVGKP AAQEGSEPWV QTPEVIEKMR DATA SEQUENCE VAGRIAAGAL AEAGKAVAPG VTTDELDRIA HEYLVDNGAY PSTLGYKGFP DATA SEQUENCE KSCCTSLNEV ICHGIPDSTV ITDGDIVNID VTAYIGGVHG DTNATFPAGD DATA SEQUENCE VADEHRLLVD RTREATMRAI NTVKPGRALS VIGRVIESYA NRFGYNVVRD DATA SEQUENCE FTGHGIGTTF HNGLVVLHYD QPAVETIMQP GMTFTIEPMI NLGALDYEIW DATA SEQUENCE DDGWTVVTKD RKWTAQFEHT LLVTDTGVEI LTCL 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.325 177.300 0.042 0.000 1.155 2 P CA 0.000 63.105 63.100 0.007 0.000 0.800 2 P CB 0.000 31.710 31.700 0.018 0.000 0.726 3 S N -0.244 115.487 115.700 0.053 0.000 2.718 3 S HA 0.561 5.027 4.470 -0.007 0.000 0.300 3 S C 0.100 174.814 174.600 0.190 0.000 1.117 3 S CA -0.858 57.428 58.200 0.144 0.000 1.002 3 S CB 1.623 64.884 63.200 0.101 0.000 1.092 3 S HN 0.593 nan 8.310 nan 0.000 0.542 4 R N 0.955 121.627 120.500 0.287 0.000 2.811 4 R HA 0.085 4.421 4.340 -0.007 0.000 0.265 4 R C 0.553 177.006 176.300 0.254 0.000 1.026 4 R CA 0.391 56.632 56.100 0.235 0.000 1.142 4 R CB 0.175 30.611 30.300 0.228 0.000 1.027 4 R HN 0.876 nan 8.270 nan 0.000 0.465 5 T N -0.365 114.293 114.554 0.173 0.000 2.888 5 T HA 0.513 4.859 4.350 -0.007 0.000 0.283 5 T C 0.145 174.942 174.700 0.161 0.000 1.013 5 T CA -0.432 61.768 62.100 0.167 0.000 0.938 5 T CB 0.843 69.777 68.868 0.109 0.000 1.298 5 T HN 0.691 nan 8.240 nan 0.000 0.580 6 A N 0.712 123.620 122.820 0.145 0.000 2.567 6 A HA 0.403 4.719 4.320 -0.007 0.000 0.240 6 A C 0.527 178.184 177.584 0.122 0.000 1.053 6 A CA -0.310 51.814 52.037 0.145 0.000 0.755 6 A CB -0.965 18.115 19.000 0.133 0.000 0.978 6 A HN 0.765 nan 8.150 nan 0.000 0.507 7 L N 2.138 123.453 121.223 0.152 0.000 2.464 7 L HA 0.305 4.641 4.340 -0.007 0.000 0.264 7 L C 0.804 177.758 176.870 0.140 0.000 1.199 7 L CA 0.128 55.071 54.840 0.172 0.000 0.818 7 L CB 0.824 43.036 42.059 0.255 0.000 1.102 7 L HN 0.722 nan 8.230 nan 0.000 0.473 8 S N 0.464 116.167 115.700 0.006 0.000 2.599 8 S HA 0.561 5.027 4.470 -0.007 0.000 0.294 8 S C -2.478 171.972 174.600 -0.249 0.000 1.094 8 S CA -0.993 57.026 58.200 -0.301 0.000 0.931 8 S CB 2.003 65.073 63.200 -0.217 0.000 1.093 8 S HN 0.433 nan 8.310 nan 0.000 0.488 9 P HA 0.310 nan 4.420 nan 0.000 0.271 9 P C 0.010 177.289 177.300 -0.035 0.000 1.216 9 P CA -0.116 62.938 63.100 -0.077 0.000 0.776 9 P CB 0.444 32.072 31.700 -0.118 0.000 0.881 10 G N 0.825 109.645 108.800 0.033 0.000 2.857 10 G HA2 0.489 4.445 3.960 -0.007 0.000 0.217 10 G HA3 0.489 4.445 3.960 -0.007 0.000 0.217 10 G C -0.905 173.999 174.900 0.007 0.000 1.357 10 G CA -0.535 44.569 45.100 0.008 0.000 1.033 10 G HN 0.518 nan 8.290 nan 0.000 0.571 11 V N -0.053 119.860 119.914 -0.002 0.000 2.667 11 V HA 0.624 4.740 4.120 -0.007 0.000 0.308 11 V C -0.344 175.741 176.094 -0.016 0.000 1.048 11 V CA -0.928 61.367 62.300 -0.009 0.000 0.928 11 V CB 1.490 33.305 31.823 -0.013 0.000 1.004 11 V HN 0.487 nan 8.190 nan 0.000 0.444 12 L N 5.187 126.396 121.223 -0.025 0.000 2.357 12 L HA 0.517 4.852 4.340 -0.007 0.000 0.273 12 L C 0.735 177.579 176.870 -0.043 0.000 1.080 12 L CA -0.348 54.466 54.840 -0.043 0.000 0.803 12 L CB 1.696 43.718 42.059 -0.062 0.000 1.174 12 L HN 0.853 nan 8.230 nan 0.000 0.443 13 S N 1.841 117.510 115.700 -0.052 0.000 2.600 13 S HA 0.372 4.837 4.470 -0.007 0.000 0.265 13 S C -2.329 172.235 174.600 -0.060 0.000 1.325 13 S CA -1.083 57.086 58.200 -0.053 0.000 1.002 13 S CB 0.306 63.471 63.200 -0.058 0.000 0.921 13 S HN 0.380 nan 8.310 nan 0.000 0.554 14 P HA 0.148 nan 4.420 nan 0.000 0.269 14 P C -0.326 176.929 177.300 -0.075 0.000 1.217 14 P CA -0.046 63.022 63.100 -0.052 0.000 0.783 14 P CB 0.013 31.687 31.700 -0.043 0.000 0.898 15 T N 2.944 117.460 114.554 -0.064 0.000 2.908 15 T HA 0.055 4.400 4.350 -0.007 0.000 0.301 15 T C 0.529 175.161 174.700 -0.114 0.000 1.019 15 T CA 0.085 62.138 62.100 -0.079 0.000 1.152 15 T CB -0.087 68.760 68.868 -0.034 0.000 0.966 15 T HN 0.228 nan 8.240 nan 0.000 0.540 16 R N 4.231 124.604 120.500 -0.212 0.000 2.340 16 R HA 0.286 4.622 4.340 -0.007 0.000 0.300 16 R C -2.072 174.128 176.300 -0.167 0.000 1.069 16 R CA -1.571 54.320 56.100 -0.349 0.000 0.984 16 R CB 0.495 30.228 30.300 -0.945 0.000 1.003 16 R HN 0.482 nan 8.270 nan 0.000 0.459 17 P HA 0.172 nan 4.420 nan 0.000 0.279 17 P C -0.799 176.600 177.300 0.165 0.000 1.252 17 P CA -0.399 62.742 63.100 0.068 0.000 0.811 17 P CB 1.193 32.920 31.700 0.045 0.000 1.035 18 V N 2.912 122.880 119.914 0.090 0.000 2.487 18 V HA 0.306 4.422 4.120 -0.007 0.000 0.298 18 V C -2.166 173.890 176.094 -0.063 0.000 1.028 18 V CA -1.971 60.325 62.300 -0.006 0.000 0.860 18 V CB 1.172 32.989 31.823 -0.010 0.000 0.991 18 V HN 0.540 nan 8.190 nan 0.000 0.427 19 P HA 0.126 nan 4.420 nan 0.000 0.266 19 P C 0.497 177.640 177.300 -0.261 0.000 1.193 19 P CA 0.049 63.039 63.100 -0.182 0.000 0.770 19 P CB 0.541 32.079 31.700 -0.270 0.000 0.836 20 N N 1.482 120.145 118.700 -0.062 0.000 2.289 20 N HA -0.110 4.626 4.740 -0.007 0.000 0.184 20 N C 1.460 176.967 175.510 -0.004 0.000 1.016 20 N CA 0.763 53.805 53.050 -0.014 0.000 0.872 20 N CB -0.418 38.108 38.487 0.065 0.000 0.973 20 N HN 0.671 nan 8.380 nan 0.000 0.433 21 W N 0.564 121.879 121.300 0.025 0.000 2.611 21 W HA 0.125 4.781 4.660 -0.007 0.000 0.251 21 W C -0.228 176.302 176.519 0.017 0.000 1.265 21 W CA -0.170 57.184 57.345 0.014 0.000 1.295 21 W CB -0.777 28.685 29.460 0.002 0.000 1.129 21 W HN -0.114 nan 8.180 nan 0.000 0.630 22 I N 2.533 122.762 120.570 -0.569 0.000 2.337 22 I HA 0.257 4.423 4.170 -0.007 0.000 0.291 22 I C 0.958 176.999 176.117 -0.127 0.000 1.046 22 I CA -0.542 60.497 61.300 -0.435 0.000 1.324 22 I CB 0.646 38.285 38.000 -0.602 0.000 1.409 22 I HN -0.159 nan 8.210 nan 0.000 0.494 23 A N 7.000 129.794 122.820 -0.044 0.000 2.511 23 A HA 0.328 4.644 4.320 -0.007 0.000 0.242 23 A C 0.218 177.789 177.584 -0.021 0.000 1.069 23 A CA -0.175 51.857 52.037 -0.008 0.000 0.763 23 A CB 0.140 19.155 19.000 0.024 0.000 1.001 23 A HN 0.673 nan 8.150 nan 0.000 0.498 24 R N 2.047 122.435 120.500 -0.187 0.000 2.459 24 R HA 0.483 4.818 4.340 -0.007 0.000 0.281 24 R C -2.479 173.492 176.300 -0.548 0.000 1.050 24 R CA -1.572 54.187 56.100 -0.568 0.000 1.055 24 R CB 0.158 30.135 30.300 -0.538 0.000 1.045 24 R HN 0.483 nan 8.270 nan 0.000 0.495 25 P HA 0.008 nan 4.420 nan 0.000 0.270 25 P C -0.115 176.673 177.300 -0.853 0.000 1.223 25 P CA -0.179 62.130 63.100 -1.318 0.000 0.785 25 P CB 0.666 31.288 31.700 -1.796 0.000 0.923 26 E N 1.042 120.924 120.200 -0.530 0.000 2.204 26 E HA -0.255 4.091 4.350 -0.007 0.000 0.195 26 E C 1.255 177.747 176.600 -0.181 0.000 0.990 26 E CA 1.752 58.004 56.400 -0.247 0.000 0.821 26 E CB -1.406 28.254 29.700 -0.067 0.000 0.750 26 E HN 0.636 nan 8.360 nan 0.000 0.477 27 Y N -0.371 119.905 120.300 -0.039 0.000 2.490 27 Y HA 0.367 4.913 4.550 -0.007 0.000 0.281 27 Y C 0.380 176.276 175.900 -0.007 0.000 1.174 27 Y CA -0.910 57.188 58.100 -0.005 0.000 1.295 27 Y CB -0.590 37.894 38.460 0.040 0.000 1.062 27 Y HN -0.198 nan 8.280 nan 0.000 0.522 28 V N 2.550 122.439 119.914 -0.042 0.000 2.479 28 V HA 0.378 4.494 4.120 -0.007 0.000 0.281 28 V C 1.257 177.380 176.094 0.048 0.000 1.031 28 V CA 0.857 63.188 62.300 0.052 0.000 1.038 28 V CB 0.263 31.997 31.823 -0.149 0.000 0.981 28 V HN 0.786 nan 8.190 nan 0.000 0.478 29 G N 4.335 113.195 108.800 0.100 0.000 2.175 29 G HA2 -0.201 3.755 3.960 -0.007 0.000 0.244 29 G HA3 -0.201 3.755 3.960 -0.007 0.000 0.244 29 G C 0.101 175.037 174.900 0.060 0.000 0.982 29 G CA 0.095 45.236 45.100 0.067 0.000 0.641 29 G HN 0.599 nan 8.290 nan 0.000 0.527 30 K N 0.046 120.492 120.400 0.077 0.000 2.281 30 K HA 0.532 4.848 4.320 -0.007 0.000 0.242 30 K C -1.499 175.125 176.600 0.041 0.000 0.971 30 K CA -1.575 54.745 56.287 0.055 0.000 0.834 30 K CB 2.477 35.013 32.500 0.059 0.000 1.181 30 K HN -0.062 nan 8.250 nan 0.000 0.435 31 P HA -0.025 nan 4.420 nan 0.000 0.222 31 P C -0.257 177.006 177.300 -0.062 0.000 1.153 31 P CA 0.758 63.851 63.100 -0.012 0.000 0.798 31 P CB 0.446 32.137 31.700 -0.015 0.000 0.796 32 A N -0.609 122.174 122.820 -0.061 0.000 2.475 32 A HA 0.781 5.097 4.320 -0.007 0.000 0.281 32 A C -1.164 176.368 177.584 -0.086 0.000 1.263 32 A CA -0.327 51.637 52.037 -0.122 0.000 0.776 32 A CB 1.124 20.075 19.000 -0.082 0.000 1.347 32 A HN 0.116 nan 8.150 nan 0.000 0.443 33 A N -0.521 122.235 122.820 -0.107 0.000 2.365 33 A HA 0.641 4.957 4.320 -0.007 0.000 0.318 33 A C -0.734 176.909 177.584 0.098 0.000 1.091 33 A CA -0.523 51.536 52.037 0.036 0.000 0.763 33 A CB 0.778 19.755 19.000 -0.039 0.000 1.248 33 A HN 0.697 nan 8.150 nan 0.000 0.442 34 Q N 1.573 121.476 119.800 0.172 0.000 2.534 34 Q HA 0.337 4.672 4.340 -0.007 0.000 0.223 34 Q C -0.408 175.701 176.000 0.181 0.000 1.239 34 Q CA 0.211 56.101 55.803 0.145 0.000 0.936 34 Q CB 0.008 28.820 28.738 0.124 0.000 1.457 34 Q HN 0.791 nan 8.270 nan 0.000 0.547 35 E N -0.368 119.926 120.200 0.155 0.000 2.416 35 E HA 0.566 4.912 4.350 -0.007 0.000 0.280 35 E C -0.057 176.631 176.600 0.147 0.000 1.055 35 E CA -0.671 55.839 56.400 0.183 0.000 0.825 35 E CB 0.966 30.805 29.700 0.231 0.000 1.312 35 E HN 0.305 nan 8.360 nan 0.000 0.452 36 G N 0.494 109.397 108.800 0.172 0.000 2.201 36 G HA2 -0.278 3.678 3.960 -0.007 0.000 0.212 36 G HA3 -0.278 3.678 3.960 -0.007 0.000 0.212 36 G C 0.435 175.439 174.900 0.172 0.000 0.994 36 G CA 0.390 45.585 45.100 0.158 0.000 0.644 36 G HN 1.311 nan 8.290 nan 0.000 0.508 37 S N -0.302 115.497 115.700 0.164 0.000 2.941 37 S HA 0.592 5.058 4.470 -0.007 0.000 0.251 37 S C -0.144 174.536 174.600 0.134 0.000 1.029 37 S CA 0.030 58.312 58.200 0.136 0.000 1.062 37 S CB 1.000 64.254 63.200 0.090 0.000 0.977 37 S HN 0.297 nan 8.310 nan 0.000 0.552 38 E N 2.584 122.900 120.200 0.194 0.000 2.250 38 E HA 0.590 4.936 4.350 -0.007 0.000 0.269 38 E C -2.752 173.968 176.600 0.200 0.000 1.018 38 E CA -2.108 54.402 56.400 0.183 0.000 0.873 38 E CB 0.172 29.999 29.700 0.212 0.000 1.134 38 E HN 0.188 nan 8.360 nan 0.000 0.403 39 P HA -0.045 nan 4.420 nan 0.000 0.269 39 P C -0.027 177.457 177.300 0.306 0.000 1.209 39 P CA -0.071 63.074 63.100 0.075 0.000 0.776 39 P CB 0.357 32.094 31.700 0.062 0.000 0.876 40 W N 0.702 122.047 121.300 0.074 0.000 2.704 40 W HA 0.101 4.757 4.660 -0.007 0.000 0.266 40 W C 0.006 176.583 176.519 0.096 0.000 1.266 40 W CA 0.303 57.704 57.345 0.093 0.000 1.377 40 W CB -0.769 28.742 29.460 0.085 0.000 1.082 40 W HN -0.008 nan 8.180 nan 0.000 0.608 41 V N 3.352 123.437 119.914 0.286 0.000 2.498 41 V HA 0.169 4.285 4.120 -0.007 0.000 0.279 41 V C 0.289 176.464 176.094 0.136 0.000 1.048 41 V CA -0.602 61.809 62.300 0.184 0.000 0.967 41 V CB 0.916 32.816 31.823 0.129 0.000 0.988 41 V HN -0.155 nan 8.190 nan 0.000 0.473 42 Q N 2.060 121.926 119.800 0.110 0.000 2.226 42 Q HA 0.423 4.759 4.340 -0.007 0.000 0.256 42 Q C 0.313 176.349 176.000 0.060 0.000 0.962 42 Q CA -0.464 55.390 55.803 0.085 0.000 0.887 42 Q CB 1.572 30.354 28.738 0.074 0.000 1.282 42 Q HN 0.930 nan 8.270 nan 0.000 0.449 43 T N -1.949 112.635 114.554 0.050 0.000 2.900 43 T HA 0.149 4.495 4.350 -0.007 0.000 0.307 43 T C -1.776 172.940 174.700 0.026 0.000 1.065 43 T CA -1.263 60.858 62.100 0.035 0.000 1.105 43 T CB 0.417 69.303 68.868 0.031 0.000 0.979 43 T HN 0.220 nan 8.240 nan 0.000 0.544 44 P HA -0.084 nan 4.420 nan 0.000 0.216 44 P C 1.220 178.525 177.300 0.007 0.000 1.150 44 P CA 1.090 64.196 63.100 0.010 0.000 0.843 44 P CB 0.062 31.767 31.700 0.008 0.000 0.787 45 E N -0.930 119.275 120.200 0.008 0.000 2.072 45 E HA -0.096 4.250 4.350 -0.007 0.000 0.191 45 E C 2.031 178.633 176.600 0.003 0.000 0.985 45 E CA 0.779 57.181 56.400 0.003 0.000 0.801 45 E CB -1.084 28.619 29.700 0.004 0.000 0.750 45 E HN -0.008 nan 8.360 nan 0.000 0.452 46 V N 0.994 120.916 119.914 0.013 0.000 2.295 46 V HA -0.254 3.862 4.120 -0.007 0.000 0.246 46 V C 2.135 178.236 176.094 0.011 0.000 1.049 46 V CA 1.600 63.910 62.300 0.018 0.000 1.024 46 V CB -0.381 31.466 31.823 0.040 0.000 0.648 46 V HN 0.273 nan 8.190 nan 0.000 0.447 47 I N -0.069 120.507 120.570 0.011 0.000 2.208 47 I HA -0.252 3.913 4.170 -0.007 0.000 0.245 47 I C 2.589 178.700 176.117 -0.010 0.000 1.097 47 I CA 1.726 63.026 61.300 0.001 0.000 1.363 47 I CB -0.332 37.668 38.000 -0.001 0.000 1.051 47 I HN 0.342 nan 8.210 nan 0.000 0.413 48 E N 1.560 121.755 120.200 -0.010 0.000 2.077 48 E HA -0.218 4.128 4.350 -0.007 0.000 0.193 48 E C 2.040 178.628 176.600 -0.021 0.000 0.989 48 E CA 1.582 57.973 56.400 -0.015 0.000 0.800 48 E CB -0.024 29.668 29.700 -0.013 0.000 0.746 48 E HN 0.317 nan 8.360 nan 0.000 0.452 49 K N -0.473 119.913 120.400 -0.024 0.000 2.148 49 K HA -0.053 4.263 4.320 -0.007 0.000 0.204 49 K C 2.208 178.784 176.600 -0.041 0.000 1.050 49 K CA 1.468 57.731 56.287 -0.040 0.000 0.942 49 K CB -0.152 32.316 32.500 -0.053 0.000 0.724 49 K HN 0.259 nan 8.250 nan 0.000 0.446 50 M N 0.257 119.843 119.600 -0.024 0.000 2.229 50 M HA -0.103 4.373 4.480 -0.007 0.000 0.264 50 M C 2.018 178.307 176.300 -0.019 0.000 1.063 50 M CA 1.362 56.652 55.300 -0.016 0.000 1.114 50 M CB -0.219 32.381 32.600 -0.000 0.000 1.387 50 M HN 0.078 nan 8.290 nan 0.000 0.420 51 R N -0.105 120.382 120.500 -0.022 0.000 2.091 51 R HA -0.121 4.215 4.340 -0.007 0.000 0.238 51 R C 2.176 178.467 176.300 -0.015 0.000 1.136 51 R CA 1.355 57.442 56.100 -0.021 0.000 0.959 51 R CB -0.674 29.613 30.300 -0.022 0.000 0.856 51 R HN 0.244 nan 8.270 nan 0.000 0.437 52 V N 0.922 120.824 119.914 -0.020 0.000 2.237 52 V HA -0.250 3.866 4.120 -0.007 0.000 0.245 52 V C 2.486 178.570 176.094 -0.017 0.000 1.046 52 V CA 2.015 64.303 62.300 -0.019 0.000 1.007 52 V CB -0.837 30.968 31.823 -0.030 0.000 0.638 52 V HN 0.418 nan 8.190 nan 0.000 0.445 53 A N 0.528 123.328 122.820 -0.033 0.000 1.917 53 A HA -0.161 4.155 4.320 -0.007 0.000 0.219 53 A C 2.395 179.980 177.584 0.002 0.000 1.182 53 A CA 2.218 54.235 52.037 -0.032 0.000 0.633 53 A CB -1.303 17.665 19.000 -0.053 0.000 0.819 53 A HN 0.564 nan 8.150 nan 0.000 0.448 54 G N -0.996 107.808 108.800 0.006 0.000 2.408 54 G HA2 -0.215 3.741 3.960 -0.007 0.000 0.217 54 G HA3 -0.215 3.741 3.960 -0.007 0.000 0.217 54 G C 1.744 176.666 174.900 0.037 0.000 1.150 54 G CA 0.990 46.103 45.100 0.022 0.000 0.776 54 G HN 0.569 nan 8.290 nan 0.000 0.542 55 R N -0.069 120.450 120.500 0.031 0.000 2.090 55 R HA 0.127 4.463 4.340 -0.007 0.000 0.228 55 R C 2.504 178.858 176.300 0.089 0.000 1.110 55 R CA 0.707 56.836 56.100 0.049 0.000 0.973 55 R CB -0.281 30.041 30.300 0.035 0.000 0.869 55 R HN 0.397 nan 8.270 nan 0.000 0.440 56 I N 0.860 121.484 120.570 0.090 0.000 2.208 56 I HA -0.267 3.899 4.170 -0.007 0.000 0.245 56 I C 2.540 178.760 176.117 0.173 0.000 1.097 56 I CA 1.413 62.808 61.300 0.158 0.000 1.363 56 I CB -0.367 37.676 38.000 0.073 0.000 1.051 56 I HN 0.285 nan 8.210 nan 0.000 0.413 57 A N 0.673 123.547 122.820 0.091 0.000 1.902 57 A HA -0.164 4.151 4.320 -0.007 0.000 0.217 57 A C 2.542 180.155 177.584 0.049 0.000 1.181 57 A CA 1.817 53.893 52.037 0.065 0.000 0.623 57 A CB -0.872 18.152 19.000 0.041 0.000 0.818 57 A HN 0.434 nan 8.150 nan 0.000 0.443 58 A N -0.533 122.323 122.820 0.059 0.000 1.978 58 A HA 0.104 4.419 4.320 -0.007 0.000 0.220 58 A C 2.345 179.916 177.584 -0.021 0.000 1.170 58 A CA 1.952 54.018 52.037 0.049 0.000 0.636 58 A CB -1.244 17.801 19.000 0.074 0.000 0.810 58 A HN 0.698 nan 8.150 nan 0.000 0.448 59 G N -0.646 108.131 108.800 -0.038 0.000 2.394 59 G HA2 0.067 4.022 3.960 -0.007 0.000 0.214 59 G HA3 0.067 4.022 3.960 -0.007 0.000 0.214 59 G C 1.765 176.234 174.900 -0.717 0.000 1.176 59 G CA 1.286 46.206 45.100 -0.299 0.000 0.786 59 G HN 0.755 nan 8.290 nan 0.000 0.533 60 A N 0.560 123.121 122.820 -0.431 0.000 1.877 60 A HA 0.029 4.345 4.320 -0.007 0.000 0.216 60 A C 2.360 179.816 177.584 -0.213 0.000 1.186 60 A CA 1.738 53.588 52.037 -0.312 0.000 0.620 60 A CB -0.546 18.482 19.000 0.047 0.000 0.822 60 A HN 0.453 nan 8.150 nan 0.000 0.443 61 L N -0.196 120.965 121.223 -0.104 0.000 2.042 61 L HA -0.096 4.239 4.340 -0.007 0.000 0.210 61 L C 2.610 179.449 176.870 -0.052 0.000 1.076 61 L CA 2.262 57.087 54.840 -0.025 0.000 0.749 61 L CB -0.811 41.282 42.059 0.056 0.000 0.893 61 L HN 0.349 nan 8.230 nan 0.000 0.432 62 A N -1.117 121.645 122.820 -0.096 0.000 1.930 62 A HA -0.121 4.194 4.320 -0.007 0.000 0.217 62 A C 2.148 179.613 177.584 -0.198 0.000 1.175 62 A CA 1.427 53.411 52.037 -0.088 0.000 0.627 62 A CB -0.453 18.502 19.000 -0.075 0.000 0.815 62 A HN 0.518 nan 8.150 nan 0.000 0.443 63 E N -0.022 120.008 120.200 -0.284 0.000 2.072 63 E HA -0.070 4.276 4.350 -0.007 0.000 0.190 63 E C 2.375 178.841 176.600 -0.224 0.000 0.982 63 E CA 1.168 57.414 56.400 -0.256 0.000 0.803 63 E CB -0.560 28.945 29.700 -0.326 0.000 0.755 63 E HN 0.547 nan 8.360 nan 0.000 0.453 64 A N 1.296 123.979 122.820 -0.229 0.000 1.902 64 A HA -0.068 4.248 4.320 -0.007 0.000 0.217 64 A C 2.490 179.833 177.584 -0.402 0.000 1.181 64 A CA 1.870 53.770 52.037 -0.228 0.000 0.623 64 A CB -1.102 17.805 19.000 -0.155 0.000 0.818 64 A HN 0.328 nan 8.150 nan 0.000 0.443 65 G N -0.092 108.325 108.800 -0.639 0.000 2.440 65 G HA2 -0.322 3.634 3.960 -0.007 0.000 0.218 65 G HA3 -0.322 3.634 3.960 -0.007 0.000 0.218 65 G C 1.607 176.019 174.900 -0.812 0.000 1.154 65 G CA 1.333 45.557 45.100 -1.460 0.000 0.767 65 G HN 0.626 nan 8.290 nan 0.000 0.552 66 K N 0.721 120.871 120.400 -0.417 0.000 2.160 66 K HA 0.025 4.341 4.320 -0.007 0.000 0.206 66 K C 2.408 178.894 176.600 -0.191 0.000 1.047 66 K CA 1.393 57.547 56.287 -0.222 0.000 0.930 66 K CB -0.287 32.131 32.500 -0.138 0.000 0.720 66 K HN 0.236 nan 8.250 nan 0.000 0.450 67 A N 0.612 123.304 122.820 -0.214 0.000 2.208 67 A HA 0.130 4.446 4.320 -0.007 0.000 0.209 67 A C 0.380 177.877 177.584 -0.145 0.000 1.161 67 A CA -0.060 51.889 52.037 -0.148 0.000 0.782 67 A CB 0.170 19.096 19.000 -0.123 0.000 0.816 67 A HN 0.092 nan 8.150 nan 0.000 0.477 68 V N 1.060 120.848 119.914 -0.211 0.000 2.479 68 V HA 0.457 4.572 4.120 -0.007 0.000 0.281 68 V C 0.425 176.477 176.094 -0.071 0.000 1.031 68 V CA 0.803 63.014 62.300 -0.149 0.000 1.038 68 V CB 0.019 31.736 31.823 -0.177 0.000 0.981 68 V HN 0.662 nan 8.190 nan 0.000 0.478 69 A N 6.898 129.693 122.820 -0.042 0.000 2.599 69 A HA 0.749 5.064 4.320 -0.007 0.000 0.294 69 A C -3.174 174.405 177.584 -0.009 0.000 1.055 69 A CA -1.387 50.640 52.037 -0.017 0.000 0.683 69 A CB 1.529 20.516 19.000 -0.021 0.000 1.278 69 A HN 0.560 nan 8.150 nan 0.000 0.412 70 P HA 0.316 nan 4.420 nan 0.000 0.264 70 P C 1.166 178.466 177.300 0.001 0.000 1.183 70 P CA 2.396 65.501 63.100 0.009 0.000 0.763 70 P CB 0.612 32.323 31.700 0.019 0.000 0.807 71 G N 0.747 109.547 108.800 -0.000 0.000 2.234 71 G HA2 -0.208 3.748 3.960 -0.007 0.000 0.235 71 G HA3 -0.208 3.748 3.960 -0.007 0.000 0.235 71 G C 0.051 174.945 174.900 -0.010 0.000 0.997 71 G CA -0.103 44.995 45.100 -0.003 0.000 0.623 71 G HN 0.547 nan 8.290 nan 0.000 0.514 72 V N 2.691 122.595 119.914 -0.017 0.000 2.567 72 V HA 0.626 4.742 4.120 -0.007 0.000 0.289 72 V C 1.147 177.226 176.094 -0.025 0.000 1.049 72 V CA 0.249 62.534 62.300 -0.025 0.000 0.969 72 V CB 1.407 33.207 31.823 -0.038 0.000 0.995 72 V HN 0.750 nan 8.190 nan 0.000 0.471 73 T N -0.033 114.506 114.554 -0.024 0.000 2.902 73 T HA 0.213 4.559 4.350 -0.007 0.000 0.280 73 T C 1.352 176.035 174.700 -0.028 0.000 0.992 73 T CA 0.170 62.257 62.100 -0.022 0.000 1.015 73 T CB 1.339 70.197 68.868 -0.018 0.000 1.044 73 T HN 0.855 nan 8.240 nan 0.000 0.520 74 T N -1.615 112.924 114.554 -0.024 0.000 2.867 74 T HA -0.141 4.205 4.350 -0.007 0.000 0.268 74 T C 1.469 176.155 174.700 -0.024 0.000 1.057 74 T CA 1.515 63.599 62.100 -0.026 0.000 1.136 74 T CB -0.722 68.133 68.868 -0.021 0.000 0.874 74 T HN 0.737 nan 8.240 nan 0.000 0.466 75 D N 1.367 121.753 120.400 -0.024 0.000 2.144 75 D HA -0.111 4.525 4.640 -0.007 0.000 0.199 75 D C 2.183 178.465 176.300 -0.029 0.000 0.984 75 D CA 1.116 55.099 54.000 -0.029 0.000 0.834 75 D CB -0.233 40.547 40.800 -0.032 0.000 0.955 75 D HN 0.595 nan 8.370 nan 0.000 0.465 76 E N -0.485 119.698 120.200 -0.028 0.000 2.118 76 E HA -0.148 4.198 4.350 -0.007 0.000 0.195 76 E C 2.234 178.815 176.600 -0.031 0.000 0.992 76 E CA 0.684 57.067 56.400 -0.028 0.000 0.804 76 E CB -0.033 29.650 29.700 -0.030 0.000 0.741 76 E HN 0.400 nan 8.360 nan 0.000 0.458 77 L N 0.404 121.603 121.223 -0.040 0.000 2.056 77 L HA -0.183 4.153 4.340 -0.007 0.000 0.207 77 L C 2.273 179.128 176.870 -0.025 0.000 1.078 77 L CA 1.342 56.151 54.840 -0.052 0.000 0.749 77 L CB -0.343 41.678 42.059 -0.064 0.000 0.901 77 L HN 0.140 nan 8.230 nan 0.000 0.433 78 D N 0.134 120.527 120.400 -0.012 0.000 2.117 78 D HA -0.239 4.397 4.640 -0.007 0.000 0.197 78 D C 2.361 178.678 176.300 0.028 0.000 0.987 78 D CA 1.049 55.055 54.000 0.011 0.000 0.829 78 D CB 0.094 40.893 40.800 -0.002 0.000 0.961 78 D HN 0.035 nan 8.370 nan 0.000 0.460 79 R N -0.081 120.421 120.500 0.004 0.000 2.105 79 R HA -0.116 4.220 4.340 -0.007 0.000 0.239 79 R C 2.290 178.629 176.300 0.066 0.000 1.135 79 R CA 1.240 57.353 56.100 0.023 0.000 0.967 79 R CB -0.265 30.032 30.300 -0.004 0.000 0.861 79 R HN 0.315 nan 8.270 nan 0.000 0.442 80 I N 0.413 121.005 120.570 0.036 0.000 2.202 80 I HA -0.227 3.939 4.170 -0.007 0.000 0.242 80 I C 2.562 178.722 176.117 0.070 0.000 1.091 80 I CA 1.260 62.583 61.300 0.038 0.000 1.368 80 I CB -0.353 37.639 38.000 -0.014 0.000 1.058 80 I HN 0.286 nan 8.210 nan 0.000 0.410 81 A N 0.111 122.961 122.820 0.050 0.000 1.858 81 A HA -0.321 3.994 4.320 -0.007 0.000 0.216 81 A C 2.192 179.838 177.584 0.103 0.000 1.190 81 A CA 2.232 54.307 52.037 0.063 0.000 0.617 81 A CB -1.108 17.912 19.000 0.033 0.000 0.827 81 A HN 0.527 nan 8.150 nan 0.000 0.443 82 H N -0.231 118.842 119.070 0.004 0.000 2.289 82 H HA -0.134 4.418 4.556 -0.007 0.000 0.296 82 H C 2.041 177.361 175.328 -0.014 0.000 1.091 82 H CA 2.138 58.170 56.048 -0.026 0.000 1.274 82 H CB 0.055 29.791 29.762 -0.043 0.000 1.364 82 H HN 0.415 nan 8.280 nan 0.000 0.490 83 E N -0.370 119.899 120.200 0.115 0.000 2.077 83 E HA -0.210 4.136 4.350 -0.007 0.000 0.193 83 E C 2.133 178.737 176.600 0.006 0.000 0.989 83 E CA 1.104 57.535 56.400 0.051 0.000 0.800 83 E CB -0.662 29.096 29.700 0.096 0.000 0.746 83 E HN 0.616 nan 8.360 nan 0.000 0.452 84 Y N 1.391 121.665 120.300 -0.044 0.000 2.165 84 Y HA -0.212 4.334 4.550 -0.007 0.000 0.286 84 Y C 2.268 178.125 175.900 -0.072 0.000 1.155 84 Y CA 1.437 59.510 58.100 -0.044 0.000 1.164 84 Y CB -0.199 38.242 38.460 -0.032 0.000 0.978 84 Y HN -0.055 nan 8.280 nan 0.000 0.513 85 L N -0.775 120.446 121.223 -0.003 0.000 1.994 85 L HA -0.208 4.127 4.340 -0.007 0.000 0.208 85 L C 2.590 179.330 176.870 -0.217 0.000 1.071 85 L CA 1.539 56.316 54.840 -0.106 0.000 0.745 85 L CB -1.085 40.898 42.059 -0.127 0.000 0.892 85 L HN 0.291 nan 8.230 nan 0.000 0.431 86 V N -3.261 116.474 119.914 -0.300 0.000 2.515 86 V HA -0.188 3.928 4.120 -0.007 0.000 0.250 86 V C 1.772 177.771 176.094 -0.158 0.000 1.058 86 V CA 1.830 63.952 62.300 -0.296 0.000 1.064 86 V CB -0.679 30.916 31.823 -0.380 0.000 0.675 86 V HN 0.326 nan 8.190 nan 0.000 0.461 87 D N 0.836 121.153 120.400 -0.139 0.000 2.269 87 D HA -0.065 4.571 4.640 -0.007 0.000 0.208 87 D C 1.712 177.956 176.300 -0.093 0.000 0.963 87 D CA 0.946 54.900 54.000 -0.076 0.000 0.864 87 D CB -0.416 40.317 40.800 -0.112 0.000 0.936 87 D HN 0.520 nan 8.370 nan 0.000 0.505 88 N N 0.006 118.592 118.700 -0.189 0.000 2.370 88 N HA 0.050 4.786 4.740 -0.007 0.000 0.198 88 N C 1.029 176.521 175.510 -0.031 0.000 1.156 88 N CA 0.506 53.465 53.050 -0.152 0.000 0.839 88 N CB 0.957 39.285 38.487 -0.265 0.000 0.989 88 N HN 0.154 nan 8.380 nan 0.000 0.468 89 G N 0.445 109.258 108.800 0.021 0.000 2.153 89 G HA2 -0.271 3.685 3.960 -0.007 0.000 0.252 89 G HA3 -0.271 3.685 3.960 -0.007 0.000 0.252 89 G C 0.113 174.936 174.900 -0.129 0.000 0.994 89 G CA 0.458 45.567 45.100 0.014 0.000 0.698 89 G HN 0.565 nan 8.290 nan 0.000 0.521 90 A N -0.740 121.994 122.820 -0.142 0.000 2.325 90 A HA 0.751 5.067 4.320 -0.007 0.000 0.333 90 A C -0.535 176.988 177.584 -0.102 0.000 1.155 90 A CA -0.670 51.306 52.037 -0.101 0.000 0.814 90 A CB 1.181 20.137 19.000 -0.074 0.000 1.206 90 A HN 1.192 nan 8.150 nan 0.000 0.482 91 Y N 2.754 123.002 120.300 -0.087 0.000 2.308 91 Y HA 0.510 5.055 4.550 -0.007 0.000 0.329 91 Y C -2.383 173.518 175.900 0.001 0.000 1.111 91 Y CA -2.225 55.848 58.100 -0.046 0.000 1.179 91 Y CB 1.529 40.025 38.460 0.058 0.000 1.201 91 Y HN 0.419 nan 8.280 nan 0.000 0.483 92 P HA 0.144 nan 4.420 nan 0.000 0.279 92 P C 0.128 177.452 177.300 0.041 0.000 1.318 92 P CA 0.252 63.228 63.100 -0.206 0.000 0.819 92 P CB 1.159 32.735 31.700 -0.207 0.000 0.927 93 S N 2.151 117.957 115.700 0.176 0.000 2.392 93 S HA -0.198 4.268 4.470 -0.007 0.000 0.232 93 S C 1.871 176.702 174.600 0.384 0.000 1.041 93 S CA 2.257 60.636 58.200 0.298 0.000 1.026 93 S CB -1.102 62.020 63.200 -0.130 0.000 0.845 93 S HN 0.644 nan 8.310 nan 0.000 0.465 94 T N -0.010 114.661 114.554 0.195 0.000 2.962 94 T HA 0.022 4.367 4.350 -0.007 0.000 0.270 94 T C 0.681 175.605 174.700 0.374 0.000 1.088 94 T CA 0.249 62.448 62.100 0.165 0.000 1.127 94 T CB -0.492 68.283 68.868 -0.154 0.000 0.883 94 T HN 0.201 nan 8.240 nan 0.000 0.493 95 L N 2.344 123.790 121.223 0.373 0.000 2.515 95 L HA 0.541 4.877 4.340 -0.007 0.000 0.281 95 L C 1.206 178.362 176.870 0.477 0.000 1.131 95 L CA 1.005 56.053 54.840 0.346 0.000 0.905 95 L CB -0.479 41.658 42.059 0.130 0.000 1.246 95 L HN 0.539 nan 8.230 nan 0.000 0.463 96 G N 3.249 112.284 108.800 0.392 0.000 2.175 96 G HA2 -0.340 3.615 3.960 -0.007 0.000 0.244 96 G HA3 -0.340 3.615 3.960 -0.007 0.000 0.244 96 G C -0.002 175.159 174.900 0.434 0.000 0.982 96 G CA 0.184 45.504 45.100 0.366 0.000 0.641 96 G HN 0.715 nan 8.290 nan 0.000 0.527 97 Y N 2.377 122.865 120.300 0.313 0.000 2.531 97 Y HA 0.427 4.973 4.550 -0.007 0.000 0.347 97 Y C 1.295 177.255 175.900 0.101 0.000 1.024 97 Y CA 0.317 58.432 58.100 0.025 0.000 1.306 97 Y CB 0.099 38.486 38.460 -0.122 0.000 1.149 97 Y HN 0.323 nan 8.280 nan 0.000 0.527 98 K N 4.621 124.791 120.400 -0.385 0.000 3.035 98 K HA -0.264 4.051 4.320 -0.007 0.000 0.262 98 K C 0.965 177.727 176.600 0.271 0.000 1.024 98 K CA 0.803 57.016 56.287 -0.124 0.000 0.748 98 K CB -1.798 30.559 32.500 -0.237 0.000 1.247 98 K HN 1.254 nan 8.250 nan 0.000 0.482 99 G N 0.073 109.022 108.800 0.249 0.000 2.179 99 G HA2 -0.375 3.580 3.960 -0.007 0.000 0.260 99 G HA3 -0.375 3.580 3.960 -0.007 0.000 0.260 99 G C 0.156 175.240 174.900 0.306 0.000 0.977 99 G CA 0.203 45.473 45.100 0.285 0.000 0.641 99 G HN 0.452 nan 8.290 nan 0.000 0.533 100 F N 2.857 122.852 119.950 0.074 0.000 2.608 100 F HA 0.389 4.912 4.527 -0.007 0.000 0.380 100 F C -0.293 175.399 175.800 -0.180 0.000 1.083 100 F CA -0.593 57.140 58.000 -0.445 0.000 1.266 100 F CB 1.060 39.600 39.000 -0.766 0.000 1.076 100 F HN -0.017 nan 8.300 nan 0.000 0.574 101 P HA 0.044 nan 4.420 nan 0.000 0.261 101 P C -0.453 176.684 177.300 -0.272 0.000 1.268 101 P CA 0.599 63.493 63.100 -0.344 0.000 0.833 101 P CB 0.582 32.083 31.700 -0.331 0.000 1.231 102 K N -0.911 119.295 120.400 -0.324 0.000 2.246 102 K HA 0.467 4.782 4.320 -0.007 0.000 0.239 102 K C 0.720 177.453 176.600 0.222 0.000 1.089 102 K CA -0.658 55.610 56.287 -0.031 0.000 0.892 102 K CB 0.563 33.016 32.500 -0.077 0.000 1.334 102 K HN -0.349 nan 8.250 nan 0.000 0.507 103 S N -0.151 115.647 115.700 0.163 0.000 2.539 103 S HA 0.125 4.591 4.470 -0.007 0.000 0.221 103 S C 0.333 174.998 174.600 0.108 0.000 0.987 103 S CA -0.453 57.834 58.200 0.144 0.000 0.929 103 S CB -0.344 62.974 63.200 0.197 0.000 0.832 103 S HN 0.640 nan 8.310 nan 0.000 0.492 104 C N -0.978 118.405 119.300 0.139 0.000 3.320 104 C HA 0.752 5.208 4.460 -0.007 0.000 0.335 104 C C -0.833 174.217 174.990 0.098 0.000 1.430 104 C CA -1.528 57.526 59.018 0.059 0.000 1.271 104 C CB 0.449 28.210 27.740 0.034 0.000 1.609 104 C HN 0.222 nan 8.230 nan 0.000 0.457 105 C N 2.198 121.495 119.300 -0.005 0.000 2.355 105 C HA 0.881 5.337 4.460 -0.007 0.000 0.332 105 C C 0.523 175.520 174.990 0.013 0.000 1.255 105 C CA 0.041 59.079 59.018 0.033 0.000 1.792 105 C CB 0.774 28.476 27.740 -0.064 0.000 2.300 105 C HN 1.063 nan 8.230 nan 0.000 0.515 106 T N 0.197 114.763 114.554 0.020 0.000 2.815 106 T HA 0.596 4.941 4.350 -0.007 0.000 0.289 106 T C -0.590 174.067 174.700 -0.072 0.000 1.000 106 T CA -0.338 61.745 62.100 -0.028 0.000 0.958 106 T CB 0.933 69.790 68.868 -0.018 0.000 0.944 106 T HN 0.527 nan 8.240 nan 0.000 0.442 107 S N 3.611 119.237 115.700 -0.124 0.000 2.718 107 S HA 0.472 4.937 4.470 -0.007 0.000 0.294 107 S C -0.457 174.003 174.600 -0.234 0.000 1.157 107 S CA -0.728 57.357 58.200 -0.191 0.000 1.121 107 S CB 0.330 63.395 63.200 -0.225 0.000 1.015 107 S HN 0.595 nan 8.310 nan 0.000 0.479 108 L N 3.913 124.984 121.223 -0.253 0.000 2.350 108 L HA 0.486 4.821 4.340 -0.007 0.000 0.275 108 L C 1.031 177.594 176.870 -0.513 0.000 1.099 108 L CA 0.594 55.225 54.840 -0.348 0.000 0.808 108 L CB 0.084 41.966 42.059 -0.295 0.000 1.149 108 L HN 0.607 nan 8.230 nan 0.000 0.442 109 N N 1.344 119.577 118.700 -0.778 0.000 1.742 109 N HA -0.307 4.429 4.740 -0.007 0.000 0.162 109 N C 1.004 176.014 175.510 -0.833 0.000 0.678 109 N CA 1.712 53.885 53.050 -1.462 0.000 1.210 109 N CB -0.797 36.612 38.487 -1.796 0.000 1.358 109 N HN 0.822 nan 8.380 nan 0.000 0.440 110 E N 2.363 122.220 120.200 -0.572 0.000 2.502 110 E HA 0.084 4.429 4.350 -0.007 0.000 0.194 110 E C -0.011 176.473 176.600 -0.193 0.000 1.062 110 E CA 0.286 56.582 56.400 -0.174 0.000 0.867 110 E CB -0.090 29.626 29.700 0.027 0.000 0.888 110 E HN 0.350 nan 8.360 nan 0.000 0.510 111 V N 2.639 122.379 119.914 -0.289 0.000 2.427 111 V HA 0.059 4.175 4.120 -0.007 0.000 0.268 111 V C 1.749 177.653 176.094 -0.317 0.000 1.046 111 V CA -0.159 61.945 62.300 -0.327 0.000 0.970 111 V CB 0.691 32.298 31.823 -0.361 0.000 1.001 111 V HN 0.159 nan 8.190 nan 0.000 0.476 112 I N 4.084 124.453 120.570 -0.336 0.000 2.202 112 I HA -0.087 4.079 4.170 -0.007 0.000 0.242 112 I C 1.027 176.854 176.117 -0.483 0.000 1.091 112 I CA 1.513 62.581 61.300 -0.386 0.000 1.368 112 I CB 0.091 37.819 38.000 -0.452 0.000 1.058 112 I HN 0.874 nan 8.210 nan 0.000 0.410 113 C N -3.204 115.757 119.300 -0.565 0.000 3.216 113 C HA 0.347 4.802 4.460 -0.007 0.000 0.346 113 C C 0.308 175.059 174.990 -0.398 0.000 1.384 113 C CA -0.925 57.757 59.018 -0.560 0.000 1.208 113 C CB 1.096 28.299 27.740 -0.895 0.000 1.483 113 C HN 0.688 nan 8.230 nan 0.000 0.453 114 H N -0.770 118.177 119.070 -0.205 0.000 2.899 114 H HA -0.124 4.428 4.556 -0.007 0.000 0.282 114 H C 0.985 176.338 175.328 0.042 0.000 1.198 114 H CA 0.528 56.538 56.048 -0.064 0.000 1.140 114 H CB -1.379 28.447 29.762 0.106 0.000 1.317 114 H HN 1.292 nan 8.280 nan 0.000 0.375 115 G N 0.886 109.707 108.800 0.035 0.000 2.353 115 G HA2 0.311 4.267 3.960 -0.007 0.000 0.239 115 G HA3 0.311 4.267 3.960 -0.007 0.000 0.239 115 G C 0.260 175.236 174.900 0.125 0.000 1.295 115 G CA -0.208 44.890 45.100 -0.003 0.000 0.884 115 G HN 0.346 nan 8.290 nan 0.000 0.537 116 I N 4.071 124.689 120.570 0.081 0.000 2.304 116 I HA 0.175 4.341 4.170 -0.007 0.000 0.291 116 I C -1.964 174.149 176.117 -0.006 0.000 1.018 116 I CA -1.967 59.328 61.300 -0.008 0.000 1.260 116 I CB 2.024 39.925 38.000 -0.165 0.000 1.390 116 I HN 0.244 nan 8.210 nan 0.000 0.475 117 P HA -0.034 nan 4.420 nan 0.000 0.262 117 P C -1.175 176.106 177.300 -0.032 0.000 1.182 117 P CA 0.463 63.555 63.100 -0.012 0.000 0.761 117 P CB 0.414 32.107 31.700 -0.012 0.000 0.795 118 D N -0.139 120.253 120.400 -0.014 0.000 3.309 118 D HA 0.050 4.686 4.640 -0.007 0.000 0.335 118 D C 0.453 176.748 176.300 -0.008 0.000 1.393 118 D CA -0.357 53.636 54.000 -0.012 0.000 0.963 118 D CB -0.528 40.278 40.800 0.011 0.000 1.431 118 D HN 0.158 nan 8.370 nan 0.000 0.583 119 S N -1.389 114.309 115.700 -0.004 0.000 2.603 119 S HA 0.042 4.508 4.470 -0.007 0.000 0.229 119 S C 0.516 175.116 174.600 0.000 0.000 0.972 119 S CA 0.146 58.343 58.200 -0.005 0.000 0.935 119 S CB -1.179 62.017 63.200 -0.007 0.000 0.769 119 S HN 0.517 nan 8.310 nan 0.000 0.536 120 T N 3.170 117.730 114.554 0.010 0.000 2.866 120 T HA 0.187 4.532 4.350 -0.007 0.000 0.293 120 T C -0.026 174.674 174.700 -0.001 0.000 1.005 120 T CA 0.006 62.114 62.100 0.013 0.000 1.162 120 T CB 0.471 69.357 68.868 0.030 0.000 0.968 120 T HN 0.144 nan 8.240 nan 0.000 0.530 121 V N 5.917 125.830 119.914 -0.000 0.000 2.432 121 V HA 0.280 4.396 4.120 -0.007 0.000 0.275 121 V C 0.726 176.816 176.094 -0.008 0.000 1.043 121 V CA -0.696 61.601 62.300 -0.005 0.000 0.925 121 V CB 0.899 32.722 31.823 -0.000 0.000 0.985 121 V HN 0.744 nan 8.190 nan 0.000 0.466 122 I N 4.136 124.697 120.570 -0.015 0.000 2.634 122 I HA 0.247 4.413 4.170 -0.007 0.000 0.284 122 I C 0.654 176.770 176.117 -0.002 0.000 1.124 122 I CA 0.836 62.125 61.300 -0.019 0.000 1.417 122 I CB 1.155 39.139 38.000 -0.027 0.000 1.396 122 I HN 0.631 nan 8.210 nan 0.000 0.571 123 T N 3.692 118.252 114.554 0.009 0.000 2.901 123 T HA 0.259 4.605 4.350 -0.007 0.000 0.293 123 T C -1.001 173.731 174.700 0.053 0.000 1.084 123 T CA -0.752 61.367 62.100 0.032 0.000 1.008 123 T CB 1.063 69.955 68.868 0.041 0.000 1.170 123 T HN 0.510 nan 8.240 nan 0.000 0.509 124 D N 0.802 121.238 120.400 0.060 0.000 2.571 124 D HA 0.374 5.010 4.640 -0.007 0.000 0.231 124 D C 1.421 177.795 176.300 0.123 0.000 1.133 124 D CA 1.954 56.000 54.000 0.078 0.000 0.862 124 D CB 0.107 40.947 40.800 0.066 0.000 1.179 124 D HN 0.940 nan 8.370 nan 0.000 0.474 125 G N 1.450 110.337 108.800 0.146 0.000 2.179 125 G HA2 -0.277 3.679 3.960 -0.007 0.000 0.260 125 G HA3 -0.277 3.679 3.960 -0.007 0.000 0.260 125 G C 0.052 175.159 174.900 0.345 0.000 0.977 125 G CA -0.003 45.237 45.100 0.234 0.000 0.641 125 G HN 0.561 nan 8.290 nan 0.000 0.533 126 D N 0.603 121.116 120.400 0.187 0.000 2.368 126 D HA 0.499 5.135 4.640 -0.007 0.000 0.240 126 D C 1.172 177.476 176.300 0.008 0.000 1.169 126 D CA 0.533 54.537 54.000 0.007 0.000 0.906 126 D CB 0.885 41.630 40.800 -0.092 0.000 1.187 126 D HN 0.783 nan 8.370 nan 0.000 0.435 127 I N -2.043 118.414 120.570 -0.188 0.000 2.406 127 I HA 0.511 4.677 4.170 -0.007 0.000 0.290 127 I C -1.013 174.985 176.117 -0.199 0.000 0.999 127 I CA -0.932 60.303 61.300 -0.108 0.000 1.124 127 I CB 1.794 39.776 38.000 -0.030 0.000 1.289 127 I HN -0.139 nan 8.210 nan 0.000 0.441 128 V N 6.045 125.903 119.914 -0.095 0.000 2.376 128 V HA 0.333 4.449 4.120 -0.007 0.000 0.287 128 V C -0.044 176.018 176.094 -0.053 0.000 1.015 128 V CA -0.510 61.742 62.300 -0.080 0.000 0.834 128 V CB 1.212 33.030 31.823 -0.008 0.000 1.001 128 V HN 0.855 nan 8.190 nan 0.000 0.428 129 N N 5.225 123.836 118.700 -0.150 0.000 2.499 129 N HA 0.489 5.225 4.740 -0.007 0.000 0.281 129 N C -1.091 174.376 175.510 -0.072 0.000 1.098 129 N CA -0.229 52.713 53.050 -0.180 0.000 0.979 129 N CB 1.276 39.602 38.487 -0.268 0.000 1.121 129 N HN 0.599 nan 8.380 nan 0.000 0.466 130 I N 1.870 122.442 120.570 0.003 0.000 2.436 130 I HA 0.213 4.379 4.170 -0.007 0.000 0.289 130 I C -0.574 175.540 176.117 -0.005 0.000 1.010 130 I CA -0.804 60.513 61.300 0.028 0.000 1.098 130 I CB 1.974 40.035 38.000 0.102 0.000 1.266 130 I HN 0.343 nan 8.210 nan 0.000 0.434 131 D N 6.102 126.488 120.400 -0.023 0.000 2.492 131 D HA 0.509 5.144 4.640 -0.007 0.000 0.248 131 D C -1.576 174.718 176.300 -0.010 0.000 1.101 131 D CA -0.194 53.791 54.000 -0.025 0.000 0.840 131 D CB 2.522 43.300 40.800 -0.037 0.000 1.209 131 D HN 0.285 nan 8.370 nan 0.000 0.524 132 V N 2.989 122.905 119.914 0.003 0.000 2.841 132 V HA 0.685 4.800 4.120 -0.007 0.000 0.310 132 V C -1.153 174.937 176.094 -0.007 0.000 1.090 132 V CA -0.166 62.134 62.300 -0.000 0.000 0.930 132 V CB 2.348 34.175 31.823 0.007 0.000 1.014 132 V HN 0.625 nan 8.190 nan 0.000 0.425 133 T N 5.459 119.987 114.554 -0.043 0.000 2.886 133 T HA 0.801 5.147 4.350 -0.007 0.000 0.292 133 T C -0.515 174.148 174.700 -0.062 0.000 1.012 133 T CA 0.004 62.038 62.100 -0.112 0.000 0.982 133 T CB 1.578 70.202 68.868 -0.406 0.000 1.018 133 T HN 1.195 nan 8.240 nan 0.000 0.451 134 A N 2.566 125.373 122.820 -0.021 0.000 2.317 134 A HA 0.726 5.042 4.320 -0.007 0.000 0.327 134 A C -1.497 176.113 177.584 0.043 0.000 1.178 134 A CA -0.610 51.436 52.037 0.015 0.000 0.817 134 A CB 0.662 19.665 19.000 0.005 0.000 1.189 134 A HN 0.843 nan 8.150 nan 0.000 0.489 135 Y N 2.806 123.053 120.300 -0.088 0.000 2.334 135 Y HA 0.697 5.242 4.550 -0.007 0.000 0.336 135 Y C -0.781 175.033 175.900 -0.144 0.000 0.960 135 Y CA -0.983 56.982 58.100 -0.225 0.000 1.164 135 Y CB 0.884 39.193 38.460 -0.252 0.000 1.155 135 Y HN 0.699 nan 8.280 nan 0.000 0.478 136 I N 4.619 124.831 120.570 -0.597 0.000 2.787 136 I HA 0.483 4.649 4.170 -0.007 0.000 0.294 136 I C 0.371 176.227 176.117 -0.434 0.000 1.365 136 I CA -0.159 60.883 61.300 -0.430 0.000 1.029 136 I CB 1.954 39.842 38.000 -0.187 0.000 1.313 136 I HN 0.759 nan 8.210 nan 0.000 0.431 137 G N 4.398 112.992 108.800 -0.343 0.000 2.225 137 G HA2 -0.106 3.850 3.960 -0.007 0.000 0.267 137 G HA3 -0.106 3.850 3.960 -0.007 0.000 0.267 137 G C 1.069 175.780 174.900 -0.313 0.000 1.024 137 G CA 0.605 45.558 45.100 -0.245 0.000 0.784 137 G HN 2.216 nan 8.290 nan 0.000 0.507 138 G N -3.067 105.392 108.800 -0.568 0.000 2.155 138 G HA2 0.097 4.052 3.960 -0.007 0.000 0.257 138 G HA3 0.097 4.052 3.960 -0.007 0.000 0.257 138 G C 0.872 175.605 174.900 -0.278 0.000 0.983 138 G CA 1.567 46.405 45.100 -0.436 0.000 0.676 138 G HN 2.405 nan 8.290 nan 0.000 0.528 139 V N -3.988 115.671 119.914 -0.425 0.000 3.130 139 V HA 0.884 5.000 4.120 -0.007 0.000 0.310 139 V C -0.110 175.878 176.094 -0.178 0.000 1.158 139 V CA -1.633 60.596 62.300 -0.117 0.000 1.029 139 V CB 1.966 33.771 31.823 -0.031 0.000 1.057 139 V HN 0.320 nan 8.190 nan 0.000 0.436 140 H N 0.361 119.492 119.070 0.101 0.000 2.573 140 H HA 0.804 5.356 4.556 -0.007 0.000 0.351 140 H C -0.149 175.171 175.328 -0.015 0.000 1.163 140 H CA -0.052 56.022 56.048 0.044 0.000 1.205 140 H CB 2.389 32.134 29.762 -0.028 0.000 1.605 140 H HN 1.177 nan 8.280 nan 0.000 0.525 141 G N 0.875 109.718 108.800 0.071 0.000 2.719 141 G HA2 0.296 4.252 3.960 -0.007 0.000 0.298 141 G HA3 0.296 4.252 3.960 -0.007 0.000 0.298 141 G C -1.549 173.359 174.900 0.014 0.000 1.433 141 G CA -0.429 44.694 45.100 0.038 0.000 1.034 141 G HN 0.515 nan 8.290 nan 0.000 0.517 142 D N 0.158 120.579 120.400 0.036 0.000 2.757 142 D HA 0.720 5.356 4.640 -0.007 0.000 0.249 142 D C -0.642 175.697 176.300 0.066 0.000 1.168 142 D CA -0.258 53.775 54.000 0.056 0.000 0.870 142 D CB 2.376 43.271 40.800 0.159 0.000 1.411 142 D HN 0.404 nan 8.370 nan 0.000 0.525 143 T N 2.095 116.678 114.554 0.048 0.000 2.885 143 T HA 0.620 4.965 4.350 -0.007 0.000 0.322 143 T C -1.911 172.776 174.700 -0.021 0.000 1.387 143 T CA -0.711 61.397 62.100 0.013 0.000 1.041 143 T CB 0.855 69.747 68.868 0.040 0.000 1.287 143 T HN 0.625 nan 8.240 nan 0.000 0.491 144 N N 1.528 120.176 118.700 -0.087 0.000 2.494 144 N HA 0.845 5.581 4.740 -0.007 0.000 0.270 144 N C -1.512 173.848 175.510 -0.250 0.000 1.285 144 N CA -0.458 52.517 53.050 -0.125 0.000 0.812 144 N CB 1.788 40.203 38.487 -0.120 0.000 1.557 144 N HN 0.935 nan 8.380 nan 0.000 0.487 145 A N -0.179 122.408 122.820 -0.389 0.000 2.612 145 A HA 0.749 5.065 4.320 -0.007 0.000 0.293 145 A C -1.335 175.599 177.584 -1.084 0.000 1.075 145 A CA -0.725 50.785 52.037 -0.878 0.000 0.680 145 A CB 1.213 19.796 19.000 -0.695 0.000 1.279 145 A HN 0.630 nan 8.150 nan 0.000 0.411 146 T N 1.486 115.098 114.554 -1.569 0.000 2.771 146 T HA 0.627 4.973 4.350 -0.007 0.000 0.281 146 T C -1.109 173.218 174.700 -0.622 0.000 0.982 146 T CA 0.307 61.897 62.100 -0.849 0.000 0.978 146 T CB -0.103 68.329 68.868 -0.727 0.000 0.930 146 T HN 0.318 nan 8.240 nan 0.000 0.447 147 F N 4.887 124.751 119.950 -0.143 0.000 2.482 147 F HA 0.437 4.960 4.527 -0.007 0.000 0.331 147 F C -1.988 173.797 175.800 -0.026 0.000 1.115 147 F CA -2.639 55.334 58.000 -0.044 0.000 0.955 147 F CB 1.779 40.748 39.000 -0.051 0.000 1.136 147 F HN 0.300 nan 8.300 nan 0.000 0.452 148 P HA 0.285 nan 4.420 nan 0.000 0.279 148 P C -1.248 176.124 177.300 0.119 0.000 1.239 148 P CA -0.336 62.845 63.100 0.134 0.000 0.789 148 P CB 1.461 33.239 31.700 0.128 0.000 0.933 149 A N 2.935 125.810 122.820 0.092 0.000 2.256 149 A HA 0.668 4.983 4.320 -0.007 0.000 0.317 149 A C 0.843 178.471 177.584 0.072 0.000 1.318 149 A CA 0.172 52.248 52.037 0.065 0.000 0.894 149 A CB -0.371 18.653 19.000 0.040 0.000 1.165 149 A HN 0.855 nan 8.150 nan 0.000 0.525 150 G N 2.111 110.948 108.800 0.061 0.000 2.569 150 G HA2 -0.191 3.764 3.960 -0.007 0.000 0.259 150 G HA3 -0.191 3.764 3.960 -0.007 0.000 0.259 150 G C -0.498 174.445 174.900 0.071 0.000 1.263 150 G CA 0.075 45.211 45.100 0.059 0.000 0.928 150 G HN 0.782 nan 8.290 nan 0.000 0.572 151 D N 0.634 121.075 120.400 0.068 0.000 2.295 151 D HA 0.437 5.072 4.640 -0.007 0.000 0.248 151 D C 0.346 176.702 176.300 0.093 0.000 1.154 151 D CA -0.011 54.031 54.000 0.069 0.000 0.857 151 D CB 1.721 42.551 40.800 0.050 0.000 1.117 151 D HN 0.341 nan 8.370 nan 0.000 0.468 152 V N 1.795 121.773 119.914 0.107 0.000 2.612 152 V HA 0.418 4.534 4.120 -0.007 0.000 0.301 152 V C 0.649 176.803 176.094 0.099 0.000 1.046 152 V CA -0.940 61.453 62.300 0.154 0.000 0.946 152 V CB 1.691 33.629 31.823 0.192 0.000 1.003 152 V HN 0.669 nan 8.190 nan 0.000 0.459 153 A N 2.566 125.433 122.820 0.079 0.000 2.531 153 A HA 0.120 4.435 4.320 -0.007 0.000 0.236 153 A C 1.212 178.752 177.584 -0.073 0.000 1.062 153 A CA -0.138 51.865 52.037 -0.056 0.000 0.760 153 A CB -0.108 18.768 19.000 -0.207 0.000 0.995 153 A HN 0.940 nan 8.150 nan 0.000 0.501 154 D N 1.017 121.373 120.400 -0.074 0.000 2.157 154 D HA -0.183 4.453 4.640 -0.007 0.000 0.191 154 D C 1.497 177.752 176.300 -0.075 0.000 1.004 154 D CA 1.974 55.941 54.000 -0.055 0.000 0.854 154 D CB 0.018 40.788 40.800 -0.051 0.000 0.936 154 D HN 0.662 nan 8.370 nan 0.000 0.446 155 E N -0.047 120.050 120.200 -0.171 0.000 2.106 155 E HA -0.121 4.225 4.350 -0.007 0.000 0.192 155 E C 2.104 178.651 176.600 -0.089 0.000 0.984 155 E CA 0.798 57.104 56.400 -0.156 0.000 0.806 155 E CB -0.488 29.065 29.700 -0.245 0.000 0.750 155 E HN 0.631 nan 8.360 nan 0.000 0.458 156 H N -0.408 118.622 119.070 -0.066 0.000 2.395 156 H HA 0.051 4.604 4.556 -0.005 0.000 0.299 156 H C 2.273 177.631 175.328 0.050 0.000 1.070 156 H CA 1.076 57.126 56.048 0.003 0.000 1.356 156 H CB 0.181 29.954 29.762 0.019 0.000 1.401 156 H HN -0.014 nan 8.280 nan 0.000 0.524 157 R N 1.204 121.791 120.500 0.145 0.000 2.081 157 R HA -0.107 4.229 4.340 -0.007 0.000 0.235 157 R C 1.854 178.192 176.300 0.063 0.000 1.131 157 R CA 1.111 57.273 56.100 0.102 0.000 0.960 157 R CB -0.146 30.196 30.300 0.070 0.000 0.856 157 R HN 0.295 nan 8.270 nan 0.000 0.436 158 L N 0.717 121.962 121.223 0.037 0.000 2.109 158 L HA -0.142 4.194 4.340 -0.007 0.000 0.207 158 L C 2.472 179.354 176.870 0.020 0.000 1.086 158 L CA 0.433 55.277 54.840 0.007 0.000 0.760 158 L CB -0.440 41.609 42.059 -0.016 0.000 0.910 158 L HN 0.243 nan 8.230 nan 0.000 0.437 159 L N -0.390 120.847 121.223 0.023 0.000 2.013 159 L HA -0.200 4.136 4.340 -0.007 0.000 0.212 159 L C 2.394 179.250 176.870 -0.023 0.000 1.073 159 L CA 1.781 56.543 54.840 -0.130 0.000 0.753 159 L CB -0.413 41.533 42.059 -0.189 0.000 0.890 159 L HN -0.069 nan 8.230 nan 0.000 0.432 160 V N 0.010 119.964 119.914 0.066 0.000 2.261 160 V HA -0.301 3.814 4.120 -0.007 0.000 0.246 160 V C 2.309 178.495 176.094 0.154 0.000 1.047 160 V CA 2.068 64.467 62.300 0.163 0.000 1.015 160 V CB -0.893 31.026 31.823 0.159 0.000 0.642 160 V HN 0.477 nan 8.190 nan 0.000 0.446 161 D N -0.235 120.202 120.400 0.061 0.000 2.144 161 D HA -0.139 4.497 4.640 -0.007 0.000 0.199 161 D C 2.418 178.712 176.300 -0.010 0.000 0.984 161 D CA 1.224 55.220 54.000 -0.008 0.000 0.834 161 D CB -0.237 40.559 40.800 -0.007 0.000 0.955 161 D HN 0.378 nan 8.370 nan 0.000 0.465 162 R N -0.210 120.315 120.500 0.041 0.000 2.119 162 R HA 0.036 4.372 4.340 -0.007 0.000 0.222 162 R C 2.223 178.664 176.300 0.236 0.000 1.088 162 R CA 0.972 57.170 56.100 0.163 0.000 0.984 162 R CB -0.099 30.198 30.300 -0.006 0.000 0.884 162 R HN 0.075 nan 8.270 nan 0.000 0.447 163 T N 0.534 115.174 114.554 0.143 0.000 2.777 163 T HA -0.138 4.208 4.350 -0.007 0.000 0.266 163 T C 1.725 176.432 174.700 0.011 0.000 1.040 163 T CA 1.091 63.288 62.100 0.163 0.000 1.141 163 T CB -0.102 68.894 68.868 0.213 0.000 0.868 163 T HN 0.250 nan 8.240 nan 0.000 0.444 164 R N 0.905 121.203 120.500 -0.337 0.000 2.073 164 R HA -0.147 4.188 4.340 -0.007 0.000 0.234 164 R C 2.434 178.488 176.300 -0.411 0.000 1.134 164 R CA 1.808 57.351 56.100 -0.929 0.000 0.952 164 R CB -0.195 29.333 30.300 -1.288 0.000 0.850 164 R HN 0.265 nan 8.270 nan 0.000 0.433 165 E N 0.472 120.531 120.200 -0.234 0.000 2.077 165 E HA -0.144 4.201 4.350 -0.007 0.000 0.193 165 E C 1.689 178.120 176.600 -0.282 0.000 0.989 165 E CA 1.760 58.030 56.400 -0.216 0.000 0.800 165 E CB -0.262 29.354 29.700 -0.140 0.000 0.746 165 E HN 0.439 nan 8.360 nan 0.000 0.452 166 A N -0.368 122.363 122.820 -0.149 0.000 1.908 166 A HA -0.213 4.103 4.320 -0.007 0.000 0.218 166 A C 2.460 180.010 177.584 -0.056 0.000 1.181 166 A CA 2.282 54.275 52.037 -0.073 0.000 0.627 166 A CB -1.156 17.980 19.000 0.226 0.000 0.818 166 A HN 0.396 nan 8.150 nan 0.000 0.445 167 T N -0.035 114.487 114.554 -0.053 0.000 2.708 167 T HA -0.130 4.215 4.350 -0.007 0.000 0.266 167 T C 1.954 176.633 174.700 -0.036 0.000 1.037 167 T CA 1.679 63.764 62.100 -0.026 0.000 1.146 167 T CB -0.250 68.605 68.868 -0.021 0.000 0.865 167 T HN 0.284 nan 8.240 nan 0.000 0.435 168 M N 1.023 120.566 119.600 -0.096 0.000 2.132 168 M HA 0.066 4.542 4.480 -0.007 0.000 0.263 168 M C 2.259 178.514 176.300 -0.077 0.000 1.065 168 M CA 1.268 56.522 55.300 -0.076 0.000 1.122 168 M CB -1.108 31.425 32.600 -0.113 0.000 1.365 168 M HN 0.177 nan 8.290 nan 0.000 0.411 169 R N -0.148 120.278 120.500 -0.124 0.000 2.091 169 R HA -0.095 4.240 4.340 -0.007 0.000 0.238 169 R C 2.273 178.547 176.300 -0.043 0.000 1.136 169 R CA 1.599 57.631 56.100 -0.113 0.000 0.959 169 R CB -0.526 29.651 30.300 -0.205 0.000 0.856 169 R HN 0.407 nan 8.270 nan 0.000 0.437 170 A N 1.071 123.883 122.820 -0.014 0.000 1.902 170 A HA -0.141 4.175 4.320 -0.007 0.000 0.217 170 A C 2.129 179.745 177.584 0.053 0.000 1.181 170 A CA 1.212 53.273 52.037 0.040 0.000 0.623 170 A CB -0.448 18.600 19.000 0.079 0.000 0.818 170 A HN 0.197 nan 8.150 nan 0.000 0.443 171 I N 0.115 120.709 120.570 0.040 0.000 2.286 171 I HA -0.226 3.940 4.170 -0.007 0.000 0.248 171 I C 1.535 177.659 176.117 0.010 0.000 1.115 171 I CA 1.029 62.350 61.300 0.035 0.000 1.392 171 I CB -0.376 37.636 38.000 0.019 0.000 1.065 171 I HN 0.275 nan 8.210 nan 0.000 0.418 172 N N 0.313 119.010 118.700 -0.006 0.000 2.550 172 N HA -0.094 4.641 4.740 -0.007 0.000 0.186 172 N C 1.740 177.251 175.510 0.002 0.000 1.110 172 N CA 1.444 54.487 53.050 -0.013 0.000 0.912 172 N CB -0.307 38.164 38.487 -0.027 0.000 0.968 172 N HN 0.464 nan 8.380 nan 0.000 0.448 173 T N -2.804 111.761 114.554 0.018 0.000 3.100 173 T HA 0.113 4.459 4.350 -0.007 0.000 0.253 173 T C 0.751 175.479 174.700 0.047 0.000 1.118 173 T CA -0.117 61.999 62.100 0.028 0.000 1.058 173 T CB -0.161 68.726 68.868 0.032 0.000 0.953 173 T HN -0.239 nan 8.240 nan 0.000 0.515 174 V N 2.561 122.509 119.914 0.057 0.000 2.470 174 V HA 0.448 4.564 4.120 -0.007 0.000 0.276 174 V C 0.047 176.173 176.094 0.053 0.000 1.040 174 V CA -0.055 62.298 62.300 0.088 0.000 1.008 174 V CB 0.264 32.140 31.823 0.088 0.000 0.990 174 V HN 0.560 nan 8.190 nan 0.000 0.477 175 K N 7.035 127.475 120.400 0.066 0.000 2.572 175 K HA 0.409 4.725 4.320 -0.007 0.000 0.263 175 K C -3.111 173.523 176.600 0.057 0.000 0.932 175 K CA -1.617 54.696 56.287 0.044 0.000 0.838 175 K CB 2.802 35.320 32.500 0.030 0.000 1.366 175 K HN 0.293 nan 8.250 nan 0.000 0.425 176 P HA 0.057 nan 4.420 nan 0.000 0.265 176 P C 0.559 177.886 177.300 0.046 0.000 1.193 176 P CA 1.343 64.476 63.100 0.055 0.000 0.765 176 P CB 0.716 32.442 31.700 0.043 0.000 0.823 177 G N 2.458 111.288 108.800 0.050 0.000 2.258 177 G HA2 -0.226 3.730 3.960 -0.007 0.000 0.233 177 G HA3 -0.226 3.730 3.960 -0.007 0.000 0.233 177 G C 0.320 175.240 174.900 0.034 0.000 1.006 177 G CA -0.436 44.687 45.100 0.038 0.000 0.620 177 G HN 0.577 nan 8.290 nan 0.000 0.511 178 R N 1.233 121.756 120.500 0.038 0.000 2.543 178 R HA 0.556 4.892 4.340 -0.007 0.000 0.277 178 R C 0.847 177.160 176.300 0.021 0.000 1.074 178 R CA 0.297 56.414 56.100 0.029 0.000 1.076 178 R CB 0.814 31.134 30.300 0.035 0.000 0.993 178 R HN 0.590 nan 8.270 nan 0.000 0.459 179 A N 3.005 125.829 122.820 0.007 0.000 2.511 179 A HA -0.031 4.285 4.320 -0.007 0.000 0.242 179 A C 1.239 178.798 177.584 -0.042 0.000 1.069 179 A CA -0.337 51.693 52.037 -0.012 0.000 0.763 179 A CB 0.248 19.240 19.000 -0.014 0.000 1.001 179 A HN 0.800 nan 8.150 nan 0.000 0.498 180 L N 3.392 124.562 121.223 -0.087 0.000 2.187 180 L HA -0.180 4.156 4.340 -0.007 0.000 0.213 180 L C 2.670 179.447 176.870 -0.156 0.000 1.100 180 L CA 2.771 57.504 54.840 -0.179 0.000 0.765 180 L CB -0.533 41.354 42.059 -0.288 0.000 0.904 180 L HN 0.898 nan 8.230 nan 0.000 0.437 181 S N -1.372 114.258 115.700 -0.117 0.000 2.440 181 S HA -0.166 4.300 4.470 -0.007 0.000 0.238 181 S C 1.991 176.551 174.600 -0.066 0.000 1.010 181 S CA 1.134 59.269 58.200 -0.108 0.000 0.972 181 S CB -1.537 61.615 63.200 -0.079 0.000 0.774 181 S HN 0.453 nan 8.310 nan 0.000 0.501 182 V N -0.116 119.775 119.914 -0.039 0.000 2.594 182 V HA -0.059 4.057 4.120 -0.007 0.000 0.253 182 V C 2.156 178.253 176.094 0.004 0.000 1.069 182 V CA 1.385 63.680 62.300 -0.008 0.000 1.082 182 V CB -1.133 30.693 31.823 0.006 0.000 0.680 182 V HN 0.508 nan 8.190 nan 0.000 0.469 183 I N 1.959 122.524 120.570 -0.008 0.000 2.099 183 I HA -0.130 4.035 4.170 -0.007 0.000 0.239 183 I C 2.831 178.976 176.117 0.046 0.000 1.066 183 I CA 2.082 63.398 61.300 0.028 0.000 1.324 183 I CB -1.062 36.948 38.000 0.017 0.000 1.037 183 I HN 0.440 nan 8.210 nan 0.000 0.401 184 G N 0.107 108.904 108.800 -0.006 0.000 2.422 184 G HA2 -0.257 3.699 3.960 -0.007 0.000 0.218 184 G HA3 -0.257 3.699 3.960 -0.007 0.000 0.218 184 G C 1.770 176.707 174.900 0.062 0.000 1.146 184 G CA 0.553 45.663 45.100 0.016 0.000 0.769 184 G HN 0.260 nan 8.290 nan 0.000 0.547 185 R N -0.076 120.445 120.500 0.034 0.000 2.083 185 R HA -0.068 4.268 4.340 -0.007 0.000 0.237 185 R C 2.600 178.947 176.300 0.077 0.000 1.137 185 R CA 1.712 57.844 56.100 0.053 0.000 0.951 185 R CB -0.443 29.876 30.300 0.031 0.000 0.851 185 R HN 0.260 nan 8.270 nan 0.000 0.434 186 V N 1.170 121.127 119.914 0.071 0.000 2.358 186 V HA -0.241 3.875 4.120 -0.007 0.000 0.246 186 V C 2.360 178.535 176.094 0.135 0.000 1.047 186 V CA 1.795 64.146 62.300 0.085 0.000 1.035 186 V CB -0.324 31.530 31.823 0.052 0.000 0.658 186 V HN 0.330 nan 8.190 nan 0.000 0.452 187 I N -0.167 120.488 120.570 0.142 0.000 2.142 187 I HA -0.260 3.906 4.170 -0.007 0.000 0.240 187 I C 2.599 178.859 176.117 0.238 0.000 1.078 187 I CA 1.979 63.397 61.300 0.197 0.000 1.343 187 I CB -0.338 37.774 38.000 0.187 0.000 1.046 187 I HN 0.366 nan 8.210 nan 0.000 0.405 188 E N 0.275 120.594 120.200 0.199 0.000 2.106 188 E HA -0.223 4.122 4.350 -0.007 0.000 0.192 188 E C 2.295 178.985 176.600 0.150 0.000 0.984 188 E CA 1.313 57.826 56.400 0.189 0.000 0.806 188 E CB 0.059 29.871 29.700 0.187 0.000 0.750 188 E HN 0.298 nan 8.360 nan 0.000 0.458 189 S N -0.674 115.106 115.700 0.134 0.000 2.356 189 S HA -0.224 4.242 4.470 -0.007 0.000 0.223 189 S C 1.872 176.527 174.600 0.091 0.000 1.032 189 S CA 1.334 59.588 58.200 0.091 0.000 1.005 189 S CB -0.500 62.751 63.200 0.084 0.000 0.867 189 S HN 0.495 nan 8.310 nan 0.000 0.449 190 Y N 2.187 122.512 120.300 0.041 0.000 2.070 190 Y HA -0.140 4.408 4.550 -0.004 0.000 0.280 190 Y C 2.553 178.518 175.900 0.109 0.000 1.148 190 Y CA 1.588 59.727 58.100 0.065 0.000 1.125 190 Y CB -1.162 37.378 38.460 0.133 0.000 0.975 190 Y HN 0.321 nan 8.280 nan 0.000 0.492 191 A N 0.516 123.471 122.820 0.225 0.000 1.892 191 A HA -0.284 4.032 4.320 -0.007 0.000 0.218 191 A C 2.022 179.633 177.584 0.044 0.000 1.188 191 A CA 2.131 54.324 52.037 0.261 0.000 0.631 191 A CB -0.966 18.244 19.000 0.350 0.000 0.822 191 A HN 0.625 nan 8.150 nan 0.000 0.447 192 N N -0.169 118.522 118.700 -0.015 0.000 2.272 192 N HA -0.141 4.595 4.740 -0.007 0.000 0.185 192 N C 1.622 176.962 175.510 -0.284 0.000 1.014 192 N CA 1.185 54.180 53.050 -0.092 0.000 0.870 192 N CB -0.477 37.992 38.487 -0.030 0.000 0.975 192 N HN 0.566 nan 8.380 nan 0.000 0.433 193 R N -0.463 119.728 120.500 -0.515 0.000 2.139 193 R HA -0.094 4.242 4.340 -0.007 0.000 0.243 193 R C 0.842 176.571 176.300 -0.951 0.000 1.145 193 R CA 1.191 56.794 56.100 -0.829 0.000 0.976 193 R CB -0.301 29.219 30.300 -1.299 0.000 0.866 193 R HN 0.317 nan 8.270 nan 0.000 0.449 194 F N -1.192 118.470 119.950 -0.479 0.000 2.653 194 F HA 0.332 4.853 4.527 -0.009 0.000 0.304 194 F C 1.403 176.864 175.800 -0.564 0.000 1.092 194 F CA 0.136 57.738 58.000 -0.664 0.000 1.279 194 F CB 0.896 39.148 39.000 -1.246 0.000 1.044 194 F HN 0.096 nan 8.300 nan 0.000 0.564 195 G N -0.244 108.415 108.800 -0.235 0.000 2.153 195 G HA2 -0.320 3.636 3.960 -0.007 0.000 0.252 195 G HA3 -0.320 3.636 3.960 -0.007 0.000 0.252 195 G C -0.075 174.870 174.900 0.075 0.000 0.994 195 G CA -0.257 44.801 45.100 -0.071 0.000 0.698 195 G HN 0.234 nan 8.290 nan 0.000 0.521 196 Y N 0.416 120.781 120.300 0.108 0.000 2.299 196 Y HA 0.497 5.044 4.550 -0.004 0.000 0.335 196 Y C 0.910 176.863 175.900 0.088 0.000 1.287 196 Y CA -1.668 56.496 58.100 0.106 0.000 1.424 196 Y CB 0.475 39.017 38.460 0.136 0.000 1.326 196 Y HN 0.083 nan 8.280 nan 0.000 0.567 197 N N 0.302 119.161 118.700 0.265 0.000 2.392 197 N HA 0.338 5.073 4.740 -0.007 0.000 0.283 197 N C -1.350 174.256 175.510 0.161 0.000 1.003 197 N CA -0.502 52.651 53.050 0.172 0.000 0.892 197 N CB 2.144 40.707 38.487 0.126 0.000 1.193 197 N HN 0.222 nan 8.380 nan 0.000 0.487 198 V N 2.279 122.292 119.914 0.164 0.000 2.432 198 V HA 0.169 4.285 4.120 -0.007 0.000 0.275 198 V C 0.760 176.954 176.094 0.167 0.000 1.043 198 V CA -0.812 61.596 62.300 0.180 0.000 0.925 198 V CB 1.423 33.388 31.823 0.236 0.000 0.985 198 V HN 0.317 nan 8.190 nan 0.000 0.466 199 V N 6.930 126.941 119.914 0.162 0.000 2.673 199 V HA 0.075 4.191 4.120 -0.007 0.000 0.303 199 V C 1.292 177.528 176.094 0.237 0.000 1.046 199 V CA 0.570 62.973 62.300 0.172 0.000 1.126 199 V CB 0.502 32.416 31.823 0.151 0.000 0.934 199 V HN 0.885 nan 8.190 nan 0.000 0.487 200 R N 1.648 122.239 120.500 0.151 0.000 2.221 200 R HA 0.101 4.437 4.340 -0.007 0.000 0.195 200 R C 1.105 177.502 176.300 0.161 0.000 0.956 200 R CA 0.094 56.255 56.100 0.102 0.000 1.064 200 R CB 0.090 30.172 30.300 -0.364 0.000 1.049 200 R HN 0.634 nan 8.270 nan 0.000 0.534 201 D N 0.223 120.671 120.400 0.080 0.000 2.312 201 D HA -0.027 4.609 4.640 -0.007 0.000 0.211 201 D C -0.253 175.815 176.300 -0.388 0.000 0.964 201 D CA 1.034 54.960 54.000 -0.123 0.000 0.877 201 D CB 0.154 40.860 40.800 -0.156 0.000 0.924 201 D HN -0.001 nan 8.370 nan 0.000 0.515 202 F N 0.007 119.967 119.950 0.016 0.000 2.469 202 F HA 0.392 4.914 4.527 -0.008 0.000 0.332 202 F C 0.975 176.842 175.800 0.111 0.000 1.103 202 F CA -0.825 57.182 58.000 0.012 0.000 0.979 202 F CB 1.873 40.822 39.000 -0.085 0.000 1.137 202 F HN -0.343 nan 8.300 nan 0.000 0.463 203 T N -0.992 113.709 114.554 0.245 0.000 2.864 203 T HA 0.802 5.148 4.350 -0.007 0.000 0.289 203 T C 0.016 174.833 174.700 0.194 0.000 1.082 203 T CA -0.896 61.261 62.100 0.094 0.000 1.009 203 T CB 1.374 70.215 68.868 -0.045 0.000 1.234 203 T HN 0.758 nan 8.240 nan 0.000 0.526 204 G N -0.307 108.461 108.800 -0.053 0.000 2.621 204 G HA2 0.605 4.561 3.960 -0.007 0.000 0.271 204 G HA3 0.605 4.561 3.960 -0.007 0.000 0.271 204 G C -0.767 174.192 174.900 0.097 0.000 1.236 204 G CA -0.640 44.530 45.100 0.116 0.000 0.958 204 G HN 1.291 nan 8.290 nan 0.000 0.512 205 H N -3.459 115.622 119.070 0.018 0.000 3.079 205 H HA 0.573 5.124 4.556 -0.007 0.000 0.356 205 H C 0.190 175.522 175.328 0.005 0.000 1.221 205 H CA -0.741 55.291 56.048 -0.025 0.000 1.185 205 H CB 0.631 30.400 29.762 0.011 0.000 1.882 205 H HN 0.800 nan 8.280 nan 0.000 0.543 206 G N 1.019 109.809 108.800 -0.017 0.000 2.554 206 G HA2 0.380 4.335 3.960 -0.007 0.000 0.238 206 G HA3 0.380 4.335 3.960 -0.007 0.000 0.238 206 G C -0.595 174.382 174.900 0.127 0.000 1.259 206 G CA -0.191 44.917 45.100 0.014 0.000 0.843 206 G HN 0.851 nan 8.290 nan 0.000 0.582 207 I N 0.596 121.244 120.570 0.129 0.000 2.775 207 I HA 0.678 4.844 4.170 -0.007 0.000 0.295 207 I C 0.336 176.558 176.117 0.175 0.000 1.287 207 I CA -0.065 61.340 61.300 0.176 0.000 1.029 207 I CB 1.891 39.977 38.000 0.144 0.000 1.282 207 I HN 0.893 nan 8.210 nan 0.000 0.426 208 G N 2.375 111.314 108.800 0.232 0.000 2.947 208 G HA2 0.059 4.015 3.960 -0.007 0.000 0.115 208 G HA3 0.059 4.015 3.960 -0.007 0.000 0.115 208 G C 0.547 175.616 174.900 0.281 0.000 1.214 208 G CA 0.497 45.725 45.100 0.212 0.000 1.324 208 G HN 0.622 nan 8.290 nan 0.000 0.645 209 T N -0.206 114.502 114.554 0.256 0.000 3.007 209 T HA 0.195 4.541 4.350 -0.007 0.000 0.270 209 T C 1.104 176.081 174.700 0.462 0.000 1.107 209 T CA 1.988 64.267 62.100 0.299 0.000 1.118 209 T CB -0.721 68.276 68.868 0.215 0.000 0.889 209 T HN 1.175 nan 8.240 nan 0.000 0.506 210 T N -1.916 112.892 114.554 0.424 0.000 2.908 210 T HA 0.593 4.939 4.350 -0.007 0.000 0.290 210 T C 0.179 175.041 174.700 0.271 0.000 1.034 210 T CA -1.036 61.305 62.100 0.402 0.000 1.010 210 T CB 1.501 70.554 68.868 0.309 0.000 1.068 210 T HN -0.097 nan 8.240 nan 0.000 0.481 211 F N 1.317 121.129 119.950 -0.229 0.000 2.163 211 F HA 0.186 4.708 4.527 -0.007 0.000 0.297 211 F C 0.399 175.960 175.800 -0.398 0.000 1.094 211 F CA 0.673 58.348 58.000 -0.543 0.000 1.290 211 F CB -0.552 38.035 39.000 -0.689 0.000 1.017 211 F HN 0.695 nan 8.300 nan 0.000 0.483 212 H N 0.251 119.368 119.070 0.078 0.000 2.887 212 H HA 0.230 4.782 4.556 -0.007 0.000 0.300 212 H C 0.670 176.064 175.328 0.110 0.000 1.038 212 H CA -0.458 55.602 56.048 0.020 0.000 1.352 212 H CB 0.200 29.833 29.762 -0.214 0.000 1.473 212 H HN 0.026 nan 8.280 nan 0.000 0.503 213 N N 1.638 120.476 118.700 0.231 0.000 2.398 213 N HA 0.068 4.804 4.740 -0.007 0.000 0.188 213 N C 1.373 177.041 175.510 0.262 0.000 1.122 213 N CA 0.695 53.892 53.050 0.244 0.000 0.866 213 N CB 0.633 39.279 38.487 0.266 0.000 0.970 213 N HN 0.760 nan 8.380 nan 0.000 0.462 214 G N -0.595 108.324 108.800 0.198 0.000 2.307 214 G HA2 -0.225 3.731 3.960 -0.007 0.000 0.210 214 G HA3 -0.225 3.731 3.960 -0.007 0.000 0.210 214 G C -0.292 174.671 174.900 0.106 0.000 1.005 214 G CA -0.014 45.212 45.100 0.209 0.000 0.634 214 G HN 0.454 nan 8.290 nan 0.000 0.496 215 L N 2.559 123.659 121.223 -0.205 0.000 2.462 215 L HA 0.615 4.951 4.340 -0.007 0.000 0.272 215 L C 0.262 176.905 176.870 -0.379 0.000 1.166 215 L CA -0.191 54.169 54.840 -0.799 0.000 0.880 215 L CB 1.206 42.372 42.059 -1.488 0.000 1.142 215 L HN 0.179 nan 8.230 nan 0.000 0.473 216 V N 6.039 125.744 119.914 -0.348 0.000 2.459 216 V HA 0.454 4.569 4.120 -0.007 0.000 0.295 216 V C -0.379 175.522 176.094 -0.322 0.000 1.029 216 V CA -0.712 61.458 62.300 -0.217 0.000 0.874 216 V CB 1.866 33.609 31.823 -0.133 0.000 0.985 216 V HN 0.528 nan 8.190 nan 0.000 0.438 217 V N 6.356 126.082 119.914 -0.313 0.000 2.313 217 V HA 0.407 4.523 4.120 -0.007 0.000 0.278 217 V C -0.026 175.768 176.094 -0.501 0.000 1.017 217 V CA -0.433 61.617 62.300 -0.416 0.000 0.823 217 V CB 1.311 32.909 31.823 -0.375 0.000 1.010 217 V HN 0.625 nan 8.190 nan 0.000 0.443 218 L N 4.425 125.359 121.223 -0.482 0.000 2.397 218 L HA 0.385 4.721 4.340 -0.007 0.000 0.271 218 L C 0.896 177.453 176.870 -0.522 0.000 1.148 218 L CA -0.259 54.226 54.840 -0.593 0.000 0.825 218 L CB 0.555 42.118 42.059 -0.827 0.000 1.117 218 L HN 0.720 nan 8.230 nan 0.000 0.456 219 H N 0.756 119.758 119.070 -0.113 0.000 2.551 219 H HA 0.102 4.654 4.556 -0.007 0.000 0.271 219 H C -0.631 174.757 175.328 0.100 0.000 0.984 219 H CA -0.222 55.840 56.048 0.023 0.000 1.164 219 H CB 0.065 29.894 29.762 0.113 0.000 1.437 219 H HN 0.526 nan 8.280 nan 0.000 0.550 220 Y N -1.905 118.465 120.300 0.117 0.000 2.631 220 Y HA 0.430 4.976 4.550 -0.007 0.000 0.328 220 Y C -0.340 175.592 175.900 0.054 0.000 1.118 220 Y CA -2.061 56.094 58.100 0.092 0.000 1.206 220 Y CB 0.672 39.179 38.460 0.080 0.000 1.337 220 Y HN -0.222 nan 8.280 nan 0.000 0.515 221 D N 1.393 121.928 120.400 0.225 0.000 2.339 221 D HA 0.213 4.849 4.640 -0.007 0.000 0.256 221 D C -1.041 175.333 176.300 0.124 0.000 1.214 221 D CA 0.289 54.355 54.000 0.110 0.000 0.877 221 D CB 0.645 41.514 40.800 0.115 0.000 1.111 221 D HN 0.597 nan 8.370 nan 0.000 0.478 222 Q N 5.288 125.081 119.800 -0.012 0.000 3.258 222 Q HA 0.278 4.614 4.340 -0.007 0.000 0.214 222 Q C -2.457 173.528 176.000 -0.026 0.000 0.873 222 Q CA -1.209 54.602 55.803 0.013 0.000 0.752 222 Q CB 1.629 30.361 28.738 -0.010 0.000 1.396 222 Q HN 0.259 nan 8.270 nan 0.000 0.463 223 P HA 0.033 nan 4.420 nan 0.000 0.242 223 P C 0.533 177.830 177.300 -0.004 0.000 1.197 223 P CA 0.680 63.776 63.100 -0.008 0.000 0.765 223 P CB 0.333 32.036 31.700 0.006 0.000 0.936 224 A N -0.002 122.819 122.820 0.003 0.000 2.168 224 A HA 0.059 4.375 4.320 -0.007 0.000 0.215 224 A C 1.145 178.727 177.584 -0.002 0.000 1.152 224 A CA 0.288 52.328 52.037 0.006 0.000 0.716 224 A CB -0.831 18.179 19.000 0.017 0.000 0.794 224 A HN 0.087 nan 8.150 nan 0.000 0.465 225 V N 2.289 122.191 119.914 -0.021 0.000 2.529 225 V HA 0.016 4.132 4.120 -0.007 0.000 0.292 225 V C 1.534 177.620 176.094 -0.014 0.000 1.028 225 V CA 0.506 62.790 62.300 -0.027 0.000 1.074 225 V CB 0.900 32.679 31.823 -0.074 0.000 0.958 225 V HN 0.726 nan 8.190 nan 0.000 0.481 226 E N 2.620 122.826 120.200 0.010 0.000 2.474 226 E HA -0.013 4.333 4.350 -0.007 0.000 0.194 226 E C 0.645 177.264 176.600 0.033 0.000 1.041 226 E CA -0.015 56.396 56.400 0.019 0.000 0.874 226 E CB -0.107 29.609 29.700 0.026 0.000 0.914 226 E HN 0.561 nan 8.360 nan 0.000 0.498 227 T N 3.680 118.261 114.554 0.044 0.000 2.866 227 T HA 0.190 4.536 4.350 -0.007 0.000 0.293 227 T C 0.687 175.408 174.700 0.036 0.000 1.005 227 T CA 0.210 62.359 62.100 0.082 0.000 1.162 227 T CB -0.076 68.825 68.868 0.055 0.000 0.968 227 T HN 0.296 nan 8.240 nan 0.000 0.530 228 I N 0.555 121.168 120.570 0.072 0.000 2.498 228 I HA 0.568 4.734 4.170 -0.007 0.000 0.301 228 I C 0.082 176.247 176.117 0.081 0.000 0.984 228 I CA -1.325 60.008 61.300 0.055 0.000 1.204 228 I CB 1.237 39.269 38.000 0.053 0.000 1.362 228 I HN 0.425 nan 8.210 nan 0.000 0.471 229 M N 4.736 124.382 119.600 0.077 0.000 2.188 229 M HA 0.300 4.776 4.480 -0.007 0.000 0.354 229 M C -0.509 175.871 176.300 0.134 0.000 1.342 229 M CA 0.390 55.775 55.300 0.142 0.000 1.117 229 M CB 0.621 33.322 32.600 0.167 0.000 1.670 229 M HN 0.621 nan 8.290 nan 0.000 0.466 230 Q N 3.541 123.437 119.800 0.160 0.000 2.394 230 Q HA 0.500 4.836 4.340 -0.007 0.000 0.273 230 Q C -2.479 173.587 176.000 0.109 0.000 1.089 230 Q CA -2.220 53.655 55.803 0.120 0.000 0.812 230 Q CB 1.886 30.697 28.738 0.122 0.000 1.353 230 Q HN 0.343 nan 8.270 nan 0.000 0.438 231 P HA -0.062 nan 4.420 nan 0.000 0.264 231 P C 0.570 177.906 177.300 0.061 0.000 1.183 231 P CA 1.258 64.390 63.100 0.053 0.000 0.763 231 P CB 0.354 32.076 31.700 0.036 0.000 0.807 232 G N 1.818 110.646 108.800 0.046 0.000 2.213 232 G HA2 -0.255 3.700 3.960 -0.007 0.000 0.236 232 G HA3 -0.255 3.700 3.960 -0.007 0.000 0.236 232 G C 0.209 175.156 174.900 0.079 0.000 0.991 232 G CA -0.308 44.824 45.100 0.052 0.000 0.629 232 G HN 0.454 nan 8.290 nan 0.000 0.517 233 M N 2.077 121.745 119.600 0.113 0.000 2.233 233 M HA 0.476 4.952 4.480 -0.007 0.000 0.350 233 M C 0.589 176.923 176.300 0.057 0.000 1.176 233 M CA 0.892 56.303 55.300 0.184 0.000 1.150 233 M CB 0.986 33.782 32.600 0.327 0.000 1.530 233 M HN 0.405 nan 8.290 nan 0.000 0.459 234 T N 1.061 115.658 114.554 0.072 0.000 2.879 234 T HA 0.798 5.144 4.350 -0.007 0.000 0.290 234 T C -0.824 173.876 174.700 0.000 0.000 0.993 234 T CA -0.801 61.243 62.100 -0.094 0.000 0.975 234 T CB 0.902 69.756 68.868 -0.023 0.000 0.981 234 T HN 0.612 nan 8.240 nan 0.000 0.439 235 F N -1.166 118.741 119.950 -0.071 0.000 2.741 235 F HA 0.812 5.335 4.527 -0.007 0.000 0.313 235 F C -0.433 175.276 175.800 -0.153 0.000 1.153 235 F CA -1.291 56.622 58.000 -0.145 0.000 0.931 235 F CB 0.944 39.840 39.000 -0.173 0.000 1.335 235 F HN 0.682 nan 8.300 nan 0.000 0.460 236 T N -0.326 114.258 114.554 0.050 0.000 2.929 236 T HA 0.790 5.135 4.350 -0.007 0.000 0.284 236 T C -0.756 174.070 174.700 0.210 0.000 1.014 236 T CA -0.604 61.493 62.100 -0.005 0.000 1.051 236 T CB 1.669 70.386 68.868 -0.252 0.000 1.028 236 T HN 0.696 nan 8.240 nan 0.000 0.485 237 I N 2.241 122.936 120.570 0.210 0.000 2.436 237 I HA 0.374 4.540 4.170 -0.007 0.000 0.289 237 I C 0.022 176.254 176.117 0.193 0.000 1.010 237 I CA -0.650 60.823 61.300 0.289 0.000 1.098 237 I CB 1.740 39.886 38.000 0.243 0.000 1.266 237 I HN 0.973 nan 8.210 nan 0.000 0.434 238 E N 6.414 126.733 120.200 0.197 0.000 4.176 238 E HA 0.247 4.593 4.350 -0.007 0.000 0.222 238 E C -2.886 173.415 176.600 -0.497 0.000 1.142 238 E CA -1.420 54.948 56.400 -0.054 0.000 1.400 238 E CB 0.531 30.296 29.700 0.108 0.000 1.206 238 E HN 0.198 nan 8.360 nan 0.000 0.413 239 P HA 0.060 nan 4.420 nan 0.000 0.271 239 P C -0.425 176.724 177.300 -0.253 0.000 1.216 239 P CA 0.047 62.689 63.100 -0.762 0.000 0.771 239 P CB 0.861 32.360 31.700 -0.335 0.000 0.864 240 M N 4.020 123.536 119.600 -0.139 0.000 2.129 240 M HA 0.434 4.910 4.480 -0.007 0.000 0.348 240 M C 0.060 176.352 176.300 -0.014 0.000 1.116 240 M CA -0.240 55.012 55.300 -0.081 0.000 1.022 240 M CB 1.149 33.690 32.600 -0.097 0.000 1.599 240 M HN 0.189 nan 8.290 nan 0.000 0.449 241 I N 2.924 123.478 120.570 -0.026 0.000 2.465 241 I HA 0.419 4.585 4.170 -0.007 0.000 0.291 241 I C -0.726 175.354 176.117 -0.060 0.000 1.014 241 I CA -0.906 60.396 61.300 0.003 0.000 1.093 241 I CB 1.999 40.015 38.000 0.027 0.000 1.267 241 I HN 0.611 nan 8.210 nan 0.000 0.431 242 N N 4.742 123.435 118.700 -0.011 0.000 2.362 242 N HA 0.452 5.188 4.740 -0.007 0.000 0.298 242 N C 0.549 176.055 175.510 -0.006 0.000 1.048 242 N CA -0.601 52.448 53.050 -0.002 0.000 0.858 242 N CB 2.562 41.084 38.487 0.058 0.000 1.218 242 N HN 0.546 nan 8.380 nan 0.000 0.488 243 L N 0.254 121.472 121.223 -0.008 0.000 2.156 243 L HA 0.142 4.477 4.340 -0.007 0.000 0.208 243 L C 1.492 178.441 176.870 0.131 0.000 1.095 243 L CA 0.937 55.817 54.840 0.067 0.000 0.770 243 L CB -0.136 41.967 42.059 0.072 0.000 0.914 243 L HN 0.599 nan 8.230 nan 0.000 0.439 244 G N -1.316 107.549 108.800 0.108 0.000 2.940 244 G HA2 0.588 4.543 3.960 -0.007 0.000 0.164 244 G HA3 0.588 4.543 3.960 -0.007 0.000 0.164 244 G C -0.649 174.309 174.900 0.098 0.000 1.326 244 G CA 0.110 45.271 45.100 0.102 0.000 1.020 244 G HN 0.201 nan 8.290 nan 0.000 0.586 245 A N -1.077 121.795 122.820 0.087 0.000 2.332 245 A HA 0.519 4.835 4.320 -0.007 0.000 0.258 245 A C 1.273 178.914 177.584 0.095 0.000 1.087 245 A CA -0.486 51.599 52.037 0.080 0.000 0.802 245 A CB 0.378 19.416 19.000 0.063 0.000 1.042 245 A HN 0.511 nan 8.150 nan 0.000 0.489 246 L N 0.074 121.354 121.223 0.095 0.000 2.465 246 L HA -0.047 4.289 4.340 -0.007 0.000 0.224 246 L C -0.077 176.905 176.870 0.186 0.000 1.145 246 L CA 0.265 55.185 54.840 0.133 0.000 0.834 246 L CB -0.671 41.455 42.059 0.111 0.000 0.944 246 L HN 0.668 nan 8.230 nan 0.000 0.451 247 D N 0.065 120.529 120.400 0.107 0.000 2.443 247 D HA 0.183 4.818 4.640 -0.007 0.000 0.239 247 D C -0.451 175.936 176.300 0.144 0.000 1.136 247 D CA 0.546 54.576 54.000 0.050 0.000 0.879 247 D CB 0.335 41.137 40.800 0.004 0.000 1.195 247 D HN 0.111 nan 8.370 nan 0.000 0.443 248 Y N -1.883 118.449 120.300 0.053 0.000 2.644 248 Y HA 0.695 5.241 4.550 -0.008 0.000 0.338 248 Y C -0.788 175.149 175.900 0.061 0.000 1.119 248 Y CA -1.256 56.877 58.100 0.055 0.000 1.060 248 Y CB 1.364 39.865 38.460 0.069 0.000 1.294 248 Y HN 0.282 nan 8.280 nan 0.000 0.472 249 E N 1.365 121.745 120.200 0.300 0.000 2.393 249 E HA 0.611 4.957 4.350 -0.007 0.000 0.273 249 E C -1.542 175.212 176.600 0.257 0.000 0.918 249 E CA -1.004 55.527 56.400 0.218 0.000 0.773 249 E CB 3.312 33.122 29.700 0.183 0.000 1.275 249 E HN 0.576 nan 8.360 nan 0.000 0.451 250 I N 1.333 122.042 120.570 0.231 0.000 2.404 250 I HA 0.294 4.460 4.170 -0.007 0.000 0.293 250 I C -0.291 176.006 176.117 0.301 0.000 0.992 250 I CA -0.952 60.467 61.300 0.198 0.000 1.149 250 I CB 0.796 38.902 38.000 0.178 0.000 1.315 250 I HN 0.362 nan 8.210 nan 0.000 0.446 251 W N 3.972 125.328 121.300 0.092 0.000 2.089 251 W HA 0.032 4.687 4.660 -0.008 0.000 0.355 251 W C 1.426 177.978 176.519 0.055 0.000 1.305 251 W CA -0.237 57.150 57.345 0.070 0.000 1.281 251 W CB -0.153 29.353 29.460 0.077 0.000 1.183 251 W HN 0.532 nan 8.180 nan 0.000 0.604 252 D N 0.385 120.943 120.400 0.264 0.000 2.221 252 D HA -0.208 4.428 4.640 -0.007 0.000 0.204 252 D C 1.516 177.903 176.300 0.145 0.000 0.982 252 D CA 1.812 55.895 54.000 0.137 0.000 0.857 252 D CB -0.472 40.362 40.800 0.055 0.000 0.934 252 D HN 0.443 nan 8.370 nan 0.000 0.475 253 D N -0.609 119.932 120.400 0.236 0.000 2.351 253 D HA -0.047 4.589 4.640 -0.007 0.000 0.216 253 D C 1.657 178.062 176.300 0.175 0.000 0.968 253 D CA 1.236 55.381 54.000 0.241 0.000 0.899 253 D CB -0.497 40.500 40.800 0.329 0.000 0.907 253 D HN 0.222 nan 8.370 nan 0.000 0.514 254 G N -1.221 107.641 108.800 0.103 0.000 2.179 254 G HA2 -0.320 3.635 3.960 -0.007 0.000 0.260 254 G HA3 -0.320 3.635 3.960 -0.007 0.000 0.260 254 G C 0.634 175.392 174.900 -0.237 0.000 0.977 254 G CA 0.358 45.389 45.100 -0.115 0.000 0.641 254 G HN 0.433 nan 8.290 nan 0.000 0.533 255 W N -0.242 121.151 121.300 0.155 0.000 3.471 255 W HA 0.331 4.986 4.660 -0.008 0.000 0.230 255 W C 1.132 177.721 176.519 0.118 0.000 1.105 255 W CA 0.580 58.036 57.345 0.186 0.000 1.631 255 W CB 0.265 29.860 29.460 0.225 0.000 0.848 255 W HN 0.139 nan 8.180 nan 0.000 0.766 256 T N 2.692 117.391 114.554 0.241 0.000 2.799 256 T HA 0.275 4.621 4.350 -0.007 0.000 0.296 256 T C -0.145 174.359 174.700 -0.327 0.000 0.947 256 T CA 0.152 62.148 62.100 -0.174 0.000 1.141 256 T CB 0.907 69.377 68.868 -0.663 0.000 0.891 256 T HN -0.371 nan 8.240 nan 0.000 0.533 257 V N 5.590 125.310 119.914 -0.322 0.000 2.347 257 V HA 0.464 4.580 4.120 -0.007 0.000 0.280 257 V C 0.299 176.196 176.094 -0.330 0.000 1.021 257 V CA -0.760 61.377 62.300 -0.272 0.000 0.847 257 V CB 0.960 32.538 31.823 -0.410 0.000 0.990 257 V HN 0.793 nan 8.190 nan 0.000 0.444 258 V N 1.810 121.603 119.914 -0.201 0.000 2.815 258 V HA 0.756 4.871 4.120 -0.007 0.000 0.314 258 V C 0.386 176.505 176.094 0.043 0.000 1.064 258 V CA -0.671 61.551 62.300 -0.131 0.000 0.952 258 V CB 1.696 33.467 31.823 -0.087 0.000 1.020 258 V HN 0.873 nan 8.190 nan 0.000 0.439 259 T N -0.200 114.379 114.554 0.042 0.000 2.928 259 T HA 0.135 4.480 4.350 -0.007 0.000 0.305 259 T C 0.797 175.574 174.700 0.128 0.000 1.035 259 T CA 0.532 62.696 62.100 0.108 0.000 1.145 259 T CB 0.715 69.640 68.868 0.095 0.000 0.963 259 T HN 1.048 nan 8.240 nan 0.000 0.545 260 K N 1.455 121.933 120.400 0.130 0.000 2.148 260 K HA -0.128 4.188 4.320 -0.007 0.000 0.204 260 K C 1.366 178.025 176.600 0.099 0.000 1.050 260 K CA 1.605 57.957 56.287 0.107 0.000 0.942 260 K CB -0.138 32.406 32.500 0.073 0.000 0.724 260 K HN 0.844 nan 8.250 nan 0.000 0.446 261 D N -0.294 120.165 120.400 0.098 0.000 2.339 261 D HA -0.047 4.589 4.640 -0.007 0.000 0.217 261 D C -0.094 176.276 176.300 0.116 0.000 1.050 261 D CA -0.036 54.020 54.000 0.094 0.000 0.856 261 D CB 0.256 41.105 40.800 0.081 0.000 0.922 261 D HN 0.079 nan 8.370 nan 0.000 0.518 262 R N -0.804 119.780 120.500 0.139 0.000 3.989 262 R HA -0.185 4.151 4.340 -0.007 0.000 0.377 262 R C -0.281 176.170 176.300 0.251 0.000 1.158 262 R CA 0.642 56.851 56.100 0.182 0.000 1.035 262 R CB -2.781 27.627 30.300 0.180 0.000 1.557 262 R HN 0.410 nan 8.270 nan 0.000 0.551 263 K N 0.195 120.718 120.400 0.205 0.000 2.202 263 K HA 0.162 4.477 4.320 -0.007 0.000 0.264 263 K C 0.389 177.195 176.600 0.343 0.000 1.010 263 K CA -0.297 56.131 56.287 0.235 0.000 0.940 263 K CB 0.354 32.938 32.500 0.140 0.000 0.983 263 K HN -0.101 nan 8.250 nan 0.000 0.475 264 W N 0.430 121.723 121.300 -0.012 0.000 2.183 264 W HA 0.301 4.959 4.660 -0.004 0.000 0.348 264 W C 0.569 177.026 176.519 -0.103 0.000 1.257 264 W CA -0.359 56.922 57.345 -0.107 0.000 1.324 264 W CB 0.899 30.200 29.460 -0.267 0.000 1.144 264 W HN 0.363 nan 8.180 nan 0.000 0.622 265 T N 0.111 114.706 114.554 0.068 0.000 2.923 265 T HA 0.764 5.109 4.350 -0.007 0.000 0.311 265 T C -1.487 173.149 174.700 -0.107 0.000 1.183 265 T CA -0.475 61.598 62.100 -0.045 0.000 1.020 265 T CB 0.959 69.781 68.868 -0.076 0.000 1.165 265 T HN 0.619 nan 8.240 nan 0.000 0.482 266 A N 2.999 125.749 122.820 -0.117 0.000 2.454 266 A HA 0.890 5.206 4.320 -0.007 0.000 0.302 266 A C -1.008 176.484 177.584 -0.154 0.000 1.079 266 A CA -0.676 51.273 52.037 -0.147 0.000 0.731 266 A CB 2.122 21.080 19.000 -0.070 0.000 1.299 266 A HN 0.845 nan 8.150 nan 0.000 0.413 267 Q N 0.486 120.121 119.800 -0.275 0.000 2.340 267 Q HA 0.692 5.028 4.340 -0.007 0.000 0.276 267 Q C -2.189 173.528 176.000 -0.471 0.000 1.048 267 Q CA -0.419 55.237 55.803 -0.244 0.000 0.832 267 Q CB 1.677 30.267 28.738 -0.247 0.000 1.373 267 Q HN 0.633 nan 8.270 nan 0.000 0.409 268 F N 0.766 120.608 119.950 -0.179 0.000 2.593 268 F HA 0.580 5.102 4.527 -0.008 0.000 0.320 268 F C -0.444 175.244 175.800 -0.187 0.000 1.060 268 F CA -0.575 57.301 58.000 -0.207 0.000 0.940 268 F CB 2.373 41.249 39.000 -0.207 0.000 1.268 268 F HN 0.568 nan 8.300 nan 0.000 0.475 269 E N 1.143 121.309 120.200 -0.057 0.000 2.335 269 E HA 0.338 4.684 4.350 -0.007 0.000 0.280 269 E C -2.012 174.498 176.600 -0.148 0.000 0.918 269 E CA -0.632 55.736 56.400 -0.054 0.000 0.765 269 E CB 1.429 31.118 29.700 -0.019 0.000 1.218 269 E HN 0.629 nan 8.360 nan 0.000 0.425 270 H N 1.333 120.423 119.070 0.033 0.000 2.865 270 H HA 0.384 4.936 4.556 -0.007 0.000 0.372 270 H C -0.871 174.438 175.328 -0.031 0.000 1.173 270 H CA -0.566 55.484 56.048 0.003 0.000 1.147 270 H CB 2.406 32.160 29.762 -0.012 0.000 1.805 270 H HN 0.417 nan 8.280 nan 0.000 0.553 271 T N 3.432 118.049 114.554 0.107 0.000 2.767 271 T HA 0.469 4.815 4.350 -0.007 0.000 0.288 271 T C 0.420 175.059 174.700 -0.102 0.000 0.963 271 T CA -0.542 61.544 62.100 -0.023 0.000 1.019 271 T CB 0.288 69.150 68.868 -0.010 0.000 0.923 271 T HN 0.170 nan 8.240 nan 0.000 0.468 272 L N 3.216 124.294 121.223 -0.242 0.000 2.341 272 L HA 0.715 5.051 4.340 -0.007 0.000 0.267 272 L C -0.879 175.746 176.870 -0.409 0.000 1.009 272 L CA -1.328 53.309 54.840 -0.337 0.000 0.819 272 L CB 1.840 43.617 42.059 -0.470 0.000 1.323 272 L HN 0.395 nan 8.230 nan 0.000 0.425 273 L N 1.893 122.938 121.223 -0.297 0.000 2.341 273 L HA 0.569 4.905 4.340 -0.007 0.000 0.278 273 L C -0.724 176.024 176.870 -0.203 0.000 1.005 273 L CA -0.341 54.361 54.840 -0.229 0.000 0.818 273 L CB 1.961 43.945 42.059 -0.125 0.000 1.259 273 L HN 0.245 nan 8.230 nan 0.000 0.418 274 V N 4.228 124.049 119.914 -0.155 0.000 2.488 274 V HA 0.450 4.565 4.120 -0.007 0.000 0.277 274 V C 0.789 176.868 176.094 -0.025 0.000 1.046 274 V CA 0.142 62.409 62.300 -0.056 0.000 0.986 274 V CB 0.790 32.639 31.823 0.044 0.000 0.989 274 V HN 0.988 nan 8.190 nan 0.000 0.475 275 T N 0.305 114.845 114.554 -0.022 0.000 2.893 275 T HA 0.291 4.637 4.350 -0.007 0.000 0.279 275 T C 0.704 175.406 174.700 0.003 0.000 0.991 275 T CA -0.667 61.425 62.100 -0.014 0.000 0.950 275 T CB 1.146 70.000 68.868 -0.023 0.000 1.223 275 T HN 0.489 nan 8.240 nan 0.000 0.585 276 D N 0.566 120.968 120.400 0.003 0.000 2.310 276 D HA -0.012 4.623 4.640 -0.007 0.000 0.212 276 D C 1.944 178.249 176.300 0.008 0.000 0.965 276 D CA 1.812 55.817 54.000 0.009 0.000 0.879 276 D CB -0.185 40.619 40.800 0.007 0.000 0.921 276 D HN 0.837 nan 8.370 nan 0.000 0.510 277 T N -4.267 110.289 114.554 0.002 0.000 2.959 277 T HA 0.474 4.820 4.350 -0.007 0.000 0.254 277 T C 1.022 175.722 174.700 0.001 0.000 1.003 277 T CA 0.406 62.507 62.100 0.002 0.000 0.950 277 T CB 1.503 70.369 68.868 -0.003 0.000 1.090 277 T HN 0.173 nan 8.240 nan 0.000 0.503 278 G N 0.605 109.403 108.800 -0.003 0.000 2.825 278 G HA2 0.462 4.418 3.960 -0.007 0.000 0.100 278 G HA3 0.462 4.418 3.960 -0.007 0.000 0.100 278 G C -1.727 173.162 174.900 -0.019 0.000 1.195 278 G CA 0.256 45.352 45.100 -0.007 0.000 1.317 278 G HN 0.617 nan 8.290 nan 0.000 0.632 279 V N 0.497 120.388 119.914 -0.038 0.000 3.007 279 V HA 0.805 4.921 4.120 -0.007 0.000 0.311 279 V C -1.566 174.479 176.094 -0.083 0.000 1.120 279 V CA -0.517 61.740 62.300 -0.070 0.000 0.980 279 V CB 1.959 33.737 31.823 -0.075 0.000 1.033 279 V HN 0.898 nan 8.190 nan 0.000 0.429 280 E N 4.529 124.664 120.200 -0.110 0.000 2.224 280 E HA 0.494 4.840 4.350 -0.007 0.000 0.265 280 E C -1.309 175.202 176.600 -0.148 0.000 0.878 280 E CA -0.738 55.596 56.400 -0.109 0.000 0.759 280 E CB 1.768 31.416 29.700 -0.086 0.000 1.164 280 E HN 0.706 nan 8.360 nan 0.000 0.414 281 I N 6.176 126.641 120.570 -0.175 0.000 2.396 281 I HA 0.031 4.196 4.170 -0.007 0.000 0.289 281 I C 1.135 177.147 176.117 -0.175 0.000 1.056 281 I CA -0.052 61.102 61.300 -0.244 0.000 1.365 281 I CB 0.765 38.518 38.000 -0.413 0.000 1.407 281 I HN 0.665 nan 8.210 nan 0.000 0.509 282 L N 4.503 125.647 121.223 -0.132 0.000 2.307 282 L HA -0.005 4.331 4.340 -0.007 0.000 0.211 282 L C 1.484 178.332 176.870 -0.037 0.000 1.099 282 L CA 0.617 55.413 54.840 -0.074 0.000 0.816 282 L CB -0.450 41.575 42.059 -0.057 0.000 0.952 282 L HN 0.694 nan 8.230 nan 0.000 0.455 283 T N -2.625 111.923 114.554 -0.011 0.000 3.591 283 T HA 0.258 4.603 4.350 -0.007 0.000 0.232 283 T C -0.031 174.722 174.700 0.088 0.000 1.116 283 T CA -0.429 61.723 62.100 0.087 0.000 1.063 283 T CB -0.774 68.219 68.868 0.208 0.000 1.227 283 T HN 0.040 nan 8.240 nan 0.000 0.685 284 C N 1.710 121.010 119.300 0.000 0.000 2.391 284 C HA 0.646 5.102 4.460 -0.007 0.000 0.339 284 C C 0.906 175.909 174.990 0.023 0.000 1.205 284 C CA -1.152 57.863 59.018 -0.005 0.000 1.937 284 C CB 0.562 28.264 27.740 -0.063 0.000 2.341 284 C HN 0.739 nan 8.230 nan 0.000 0.516 285 L N 0.000 121.243 121.223 0.033 0.000 2.949 285 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 285 L CA 0.000 54.858 54.840 0.031 0.000 0.813 285 L CB 0.000 42.078 42.059 0.031 0.000 0.961 285 L HN 0.000 nan 8.230 nan 0.000 0.502