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 1ppr_1_M DATA FIRST_RESID 1 DATA SEQUENCE DEIGDAAKKL GDASYAFAKE VDWNNGIFLQ APGKLQPLEA LKAIDKMIVM DATA SEQUENCE GAAADPKLLK AAAEAHHKAI GSISGPNGVT SRADWDNVNA ALGRVIASVP DATA SEQUENCE ENMVMDVYDS VSKITDPKVP AYMKSLVNGA DAEKAYEGFL AFKDVVKKSQ DATA SEQUENCE VTSAAGPATV PSGDKIGVAA QQLSEASYPF LKEIDWLSDV YMKPLPGVSA DATA SEQUENCE QQSLKAIDKM IVMGAQADGN ALKAAAEAHH KAIGSIDATG VTSAADYAAV DATA SEQUENCE NAALGRVIAS VPKSTVMDVY NAMAGVTDTS IPLNMFSKVN PLDANAAAKA DATA SEQUENCE FYTFKDVVQA AQ 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.295 176.300 -0.009 0.000 2.045 1 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 1 D CB 0.000 40.794 40.800 -0.010 0.000 0.688 2 E N -0.237 119.950 120.200 -0.022 0.000 2.038 2 E HA -0.095 4.255 4.350 -0.000 0.000 0.195 2 E C 1.948 178.530 176.600 -0.030 0.000 1.000 2 E CA 1.338 57.719 56.400 -0.032 0.000 0.803 2 E CB -0.100 29.568 29.700 -0.053 0.000 0.750 2 E HN 0.423 nan 8.360 nan 0.000 0.448 3 I N 0.774 121.318 120.570 -0.044 0.000 2.264 3 I HA -0.216 3.954 4.170 -0.000 0.000 0.248 3 I C 2.537 178.704 176.117 0.084 0.000 1.111 3 I CA 1.209 62.489 61.300 -0.034 0.000 1.382 3 I CB -0.511 37.452 38.000 -0.061 0.000 1.060 3 I HN 0.180 nan 8.210 nan 0.000 0.418 4 G N 0.280 109.111 108.800 0.051 0.000 2.418 4 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.217 4 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.217 4 G C 1.275 176.210 174.900 0.059 0.000 1.158 4 G CA 0.870 46.003 45.100 0.055 0.000 0.771 4 G HN 0.285 nan 8.290 nan 0.000 0.545 5 D N 0.911 121.338 120.400 0.044 0.000 2.117 5 D HA 0.017 4.657 4.640 -0.000 0.000 0.198 5 D C 2.804 179.146 176.300 0.070 0.000 0.982 5 D CA 1.126 55.150 54.000 0.040 0.000 0.828 5 D CB -0.371 40.441 40.800 0.020 0.000 0.967 5 D HN 0.300 nan 8.370 nan 0.000 0.464 6 A N 0.987 123.867 122.820 0.099 0.000 1.969 6 A HA 0.025 4.345 4.320 -0.000 0.000 0.218 6 A C 2.282 180.044 177.584 0.296 0.000 1.169 6 A CA 1.792 53.933 52.037 0.173 0.000 0.635 6 A CB -0.522 18.549 19.000 0.118 0.000 0.810 6 A HN 0.214 nan 8.150 nan 0.000 0.445 7 A N -0.109 122.889 122.820 0.297 0.000 1.933 7 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 7 A C 2.151 179.743 177.584 0.014 0.000 1.175 7 A CA 1.901 53.992 52.037 0.090 0.000 0.628 7 A CB -0.386 18.650 19.000 0.060 0.000 0.814 7 A HN 0.372 nan 8.150 nan 0.000 0.444 8 K N 0.066 120.495 120.400 0.049 0.000 2.097 8 K HA -0.162 4.158 4.320 -0.000 0.000 0.206 8 K C 1.677 178.310 176.600 0.055 0.000 1.049 8 K CA 1.769 58.079 56.287 0.038 0.000 0.933 8 K CB -0.152 32.366 32.500 0.031 0.000 0.717 8 K HN 0.317 nan 8.250 nan 0.000 0.442 9 K N 1.064 121.505 120.400 0.069 0.000 2.103 9 K HA 0.011 4.331 4.320 -0.000 0.000 0.204 9 K C 1.986 178.637 176.600 0.084 0.000 1.052 9 K CA 0.476 56.807 56.287 0.073 0.000 0.945 9 K CB -0.322 32.222 32.500 0.073 0.000 0.722 9 K HN 0.094 nan 8.250 nan 0.000 0.443 10 L N 0.130 121.395 121.223 0.070 0.000 2.083 10 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 10 L C 1.976 178.925 176.870 0.132 0.000 1.083 10 L CA 1.897 56.761 54.840 0.039 0.000 0.752 10 L CB -0.777 41.156 42.059 -0.210 0.000 0.899 10 L HN 0.388 nan 8.230 nan 0.000 0.433 11 G N -0.692 108.194 108.800 0.143 0.000 2.418 11 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.217 11 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.217 11 G C 1.112 176.153 174.900 0.236 0.000 1.158 11 G CA 0.771 46.043 45.100 0.288 0.000 0.771 11 G HN 0.374 nan 8.290 nan 0.000 0.545 12 D N 1.008 121.495 120.400 0.145 0.000 2.144 12 D HA -0.044 4.596 4.640 -0.000 0.000 0.199 12 D C 2.683 179.064 176.300 0.135 0.000 0.984 12 D CA 1.252 55.324 54.000 0.119 0.000 0.834 12 D CB -0.229 40.619 40.800 0.080 0.000 0.955 12 D HN 0.353 nan 8.370 nan 0.000 0.465 13 A N 0.302 123.207 122.820 0.142 0.000 2.072 13 A HA -0.001 4.319 4.320 -0.000 0.000 0.216 13 A C 2.103 179.792 177.584 0.174 0.000 1.156 13 A CA 1.316 53.434 52.037 0.134 0.000 0.701 13 A CB 0.070 19.136 19.000 0.110 0.000 0.816 13 A HN 0.260 nan 8.150 nan 0.000 0.458 14 S N -3.105 112.750 115.700 0.260 0.000 2.559 14 S HA 0.080 4.550 4.470 -0.000 0.000 0.226 14 S C 1.496 176.260 174.600 0.273 0.000 1.030 14 S CA 0.169 58.571 58.200 0.336 0.000 0.956 14 S CB -0.632 62.868 63.200 0.500 0.000 0.900 14 S HN 0.380 nan 8.310 nan 0.000 0.510 15 Y N 2.996 123.312 120.300 0.027 0.000 2.274 15 Y HA 0.140 4.690 4.550 -0.000 0.000 0.290 15 Y C 2.476 178.272 175.900 -0.174 0.000 1.145 15 Y CA 0.612 58.555 58.100 -0.261 0.000 1.203 15 Y CB -0.722 37.623 38.460 -0.191 0.000 0.984 15 Y HN 0.408 nan 8.280 nan 0.000 0.533 16 A N -0.172 122.611 122.820 -0.062 0.000 1.877 16 A HA -0.235 4.085 4.320 -0.000 0.000 0.216 16 A C 2.179 179.693 177.584 -0.116 0.000 1.186 16 A CA 1.654 53.633 52.037 -0.098 0.000 0.620 16 A CB -1.532 17.480 19.000 0.019 0.000 0.822 16 A HN 0.603 nan 8.150 nan 0.000 0.443 17 F N 1.172 121.030 119.950 -0.153 0.000 2.134 17 F HA -0.068 4.459 4.527 -0.000 0.000 0.299 17 F C 2.426 178.104 175.800 -0.204 0.000 1.097 17 F CA 1.359 59.283 58.000 -0.127 0.000 1.264 17 F CB -0.488 38.496 39.000 -0.027 0.000 1.001 17 F HN 0.239 nan 8.300 nan 0.000 0.479 18 A N 0.494 123.076 122.820 -0.395 0.000 1.940 18 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 18 A C 2.247 179.565 177.584 -0.444 0.000 1.176 18 A CA 1.913 53.602 52.037 -0.580 0.000 0.631 18 A CB -0.772 17.431 19.000 -1.327 0.000 0.814 18 A HN 0.510 nan 8.150 nan 0.000 0.446 19 K N -0.540 119.498 120.400 -0.604 0.000 2.283 19 K HA -0.116 4.204 4.320 -0.000 0.000 0.202 19 K C 1.666 178.097 176.600 -0.282 0.000 1.048 19 K CA 1.439 57.467 56.287 -0.431 0.000 0.948 19 K CB -0.077 32.142 32.500 -0.469 0.000 0.742 19 K HN 0.645 nan 8.250 nan 0.000 0.458 20 E N 0.256 120.250 120.200 -0.344 0.000 2.318 20 E HA -0.007 4.343 4.350 -0.000 0.000 0.193 20 E C -0.027 176.327 176.600 -0.409 0.000 0.998 20 E CA -0.012 56.203 56.400 -0.310 0.000 0.859 20 E CB 0.462 30.006 29.700 -0.260 0.000 0.812 20 E HN -0.067 nan 8.360 nan 0.000 0.492 21 V N 2.677 122.208 119.914 -0.639 0.000 2.655 21 V HA -0.050 4.070 4.120 -0.000 0.000 0.300 21 V C 0.153 175.816 176.094 -0.718 0.000 1.044 21 V CA 0.013 61.786 62.300 -0.877 0.000 1.095 21 V CB 0.866 31.735 31.823 -1.590 0.000 0.952 21 V HN 0.101 nan 8.190 nan 0.000 0.485 22 D N 4.061 124.187 120.400 -0.457 0.000 2.453 22 D HA 0.120 4.760 4.640 -0.000 0.000 0.223 22 D C 0.524 176.779 176.300 -0.075 0.000 1.183 22 D CA -0.329 53.550 54.000 -0.200 0.000 0.933 22 D CB 0.245 40.969 40.800 -0.127 0.000 1.038 22 D HN 0.533 nan 8.370 nan 0.000 0.513 23 W N 2.084 123.442 121.300 0.096 0.000 2.525 23 W HA 0.009 4.669 4.660 -0.000 0.000 0.259 23 W C 1.523 178.173 176.519 0.218 0.000 1.253 23 W CA -0.268 57.169 57.345 0.153 0.000 1.262 23 W CB -0.030 29.446 29.460 0.027 0.000 1.122 23 W HN 0.330 nan 8.180 nan 0.000 0.607 24 N N 0.477 119.360 118.700 0.304 0.000 2.398 24 N HA -0.064 4.676 4.740 -0.000 0.000 0.188 24 N C 0.172 175.766 175.510 0.140 0.000 1.122 24 N CA 0.389 53.562 53.050 0.205 0.000 0.866 24 N CB -0.423 38.140 38.487 0.127 0.000 0.970 24 N HN 0.056 nan 8.380 nan 0.000 0.462 25 N N 0.854 119.622 118.700 0.113 0.000 2.468 25 N HA -0.002 4.738 4.740 -0.000 0.000 0.265 25 N C 1.214 176.658 175.510 -0.110 0.000 1.199 25 N CA 0.205 53.197 53.050 -0.098 0.000 0.928 25 N CB 0.912 39.183 38.487 -0.360 0.000 1.059 25 N HN 0.131 nan 8.380 nan 0.000 0.467 26 G N 3.580 112.327 108.800 -0.088 0.000 2.679 26 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.212 26 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.212 26 G C 1.492 176.331 174.900 -0.102 0.000 1.137 26 G CA -0.044 45.031 45.100 -0.041 0.000 0.787 26 G HN 0.746 nan 8.290 nan 0.000 0.534 27 I N -0.174 120.233 120.570 -0.271 0.000 2.423 27 I HA -0.130 4.040 4.170 -0.000 0.000 0.254 27 I C 1.722 177.726 176.117 -0.189 0.000 1.151 27 I CA 0.827 61.964 61.300 -0.272 0.000 1.421 27 I CB 0.018 37.814 38.000 -0.340 0.000 1.079 27 I HN 0.157 nan 8.210 nan 0.000 0.431 28 F N -0.339 119.643 119.950 0.053 0.000 2.546 28 F HA -0.125 4.402 4.527 -0.000 0.000 0.298 28 F C 1.882 177.720 175.800 0.063 0.000 1.120 28 F CA 0.511 58.550 58.000 0.065 0.000 1.456 28 F CB -0.772 38.281 39.000 0.089 0.000 1.088 28 F HN 0.127 nan 8.300 nan 0.000 0.572 29 L N -0.438 120.893 121.223 0.180 0.000 2.313 29 L HA 0.041 4.381 4.340 -0.000 0.000 0.214 29 L C 1.192 178.120 176.870 0.096 0.000 1.119 29 L CA 1.047 55.965 54.840 0.129 0.000 0.809 29 L CB -0.517 41.596 42.059 0.090 0.000 0.933 29 L HN -0.076 nan 8.230 nan 0.000 0.449 30 Q N 0.460 120.303 119.800 0.072 0.000 2.256 30 Q HA 0.469 4.809 4.340 -0.000 0.000 0.232 30 Q C 0.075 176.112 176.000 0.062 0.000 0.965 30 Q CA 0.105 55.937 55.803 0.047 0.000 0.908 30 Q CB 0.782 29.524 28.738 0.007 0.000 1.209 30 Q HN 0.283 nan 8.270 nan 0.000 0.489 31 A N 2.588 125.435 122.820 0.045 0.000 2.425 31 A HA 0.284 4.604 4.320 -0.000 0.000 0.242 31 A C -1.707 175.900 177.584 0.038 0.000 1.077 31 A CA -0.941 51.123 52.037 0.046 0.000 0.781 31 A CB -0.396 18.625 19.000 0.034 0.000 1.020 31 A HN 0.502 nan 8.150 nan 0.000 0.494 32 P HA 0.322 nan 4.420 nan 0.000 0.225 32 P C 0.424 177.732 177.300 0.014 0.000 1.768 32 P CA 1.114 64.239 63.100 0.041 0.000 0.943 32 P CB -0.463 31.269 31.700 0.054 0.000 1.936 33 G N 0.253 109.052 108.800 -0.002 0.000 2.278 33 G HA2 -0.082 3.877 3.960 -0.000 0.000 0.265 33 G HA3 -0.082 3.877 3.960 -0.000 0.000 0.265 33 G C -1.368 173.523 174.900 -0.015 0.000 1.329 33 G CA -0.942 44.148 45.100 -0.017 0.000 1.017 33 G HN 0.354 nan 8.290 nan 0.000 0.472 34 K N 0.143 120.534 120.400 -0.015 0.000 2.448 34 K HA 0.372 4.692 4.320 -0.000 0.000 0.278 34 K C 0.181 176.781 176.600 -0.000 0.000 1.009 34 K CA -0.530 55.750 56.287 -0.012 0.000 0.995 34 K CB 0.601 33.094 32.500 -0.012 0.000 0.917 34 K HN 0.640 nan 8.250 nan 0.000 0.481 35 L N 4.357 125.582 121.223 0.003 0.000 2.410 35 L HA 0.041 4.381 4.340 -0.000 0.000 0.273 35 L C -0.800 176.081 176.870 0.018 0.000 1.144 35 L CA 0.950 55.800 54.840 0.016 0.000 0.863 35 L CB 0.578 42.649 42.059 0.020 0.000 1.140 35 L HN 0.632 nan 8.230 nan 0.000 0.463 36 Q N 6.288 126.103 119.800 0.024 0.000 2.932 36 Q HA 0.271 4.611 4.340 -0.000 0.000 0.248 36 Q C -1.929 174.092 176.000 0.035 0.000 0.982 36 Q CA -1.473 54.345 55.803 0.024 0.000 0.730 36 Q CB 1.234 29.982 28.738 0.016 0.000 1.249 36 Q HN 0.507 nan 8.270 nan 0.000 0.476 37 P HA -0.256 nan 4.420 nan 0.000 0.215 37 P C 0.939 178.271 177.300 0.052 0.000 1.163 37 P CA 1.381 64.520 63.100 0.065 0.000 0.894 37 P CB 0.310 32.063 31.700 0.088 0.000 0.791 38 L N -1.089 120.160 121.223 0.042 0.000 2.141 38 L HA -0.138 4.202 4.340 -0.000 0.000 0.209 38 L C 2.426 179.311 176.870 0.025 0.000 1.094 38 L CA 1.270 56.129 54.840 0.031 0.000 0.763 38 L CB -0.787 41.287 42.059 0.025 0.000 0.908 38 L HN -0.028 nan 8.230 nan 0.000 0.437 39 E N 0.312 120.525 120.200 0.023 0.000 2.107 39 E HA -0.116 4.234 4.350 -0.000 0.000 0.191 39 E C 2.324 178.936 176.600 0.021 0.000 0.982 39 E CA 1.254 57.666 56.400 0.019 0.000 0.809 39 E CB -0.178 29.531 29.700 0.014 0.000 0.756 39 E HN 0.418 nan 8.360 nan 0.000 0.459 40 A N 1.269 124.105 122.820 0.027 0.000 1.930 40 A HA -0.134 4.185 4.320 -0.000 0.000 0.217 40 A C 2.235 179.838 177.584 0.031 0.000 1.175 40 A CA 1.071 53.126 52.037 0.030 0.000 0.627 40 A CB -0.578 18.445 19.000 0.039 0.000 0.815 40 A HN 0.238 nan 8.150 nan 0.000 0.443 41 L N -0.129 121.114 121.223 0.032 0.000 2.187 41 L HA -0.150 4.190 4.340 -0.000 0.000 0.213 41 L C 2.126 179.015 176.870 0.031 0.000 1.100 41 L CA 2.062 56.920 54.840 0.029 0.000 0.765 41 L CB -0.379 41.693 42.059 0.022 0.000 0.904 41 L HN 0.354 nan 8.230 nan 0.000 0.437 42 K N -0.807 119.611 120.400 0.030 0.000 2.097 42 K HA -0.048 4.272 4.320 -0.000 0.000 0.205 42 K C 2.102 178.722 176.600 0.034 0.000 1.050 42 K CA 1.164 57.471 56.287 0.034 0.000 0.938 42 K CB -0.336 32.180 32.500 0.028 0.000 0.718 42 K HN 0.448 nan 8.250 nan 0.000 0.442 43 A N 1.538 124.374 122.820 0.027 0.000 1.898 43 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 43 A C 2.036 179.637 177.584 0.028 0.000 1.181 43 A CA 1.108 53.159 52.037 0.024 0.000 0.620 43 A CB -0.378 18.632 19.000 0.017 0.000 0.819 43 A HN 0.074 nan 8.150 nan 0.000 0.442 44 I N 0.653 121.240 120.570 0.029 0.000 2.226 44 I HA -0.203 3.967 4.170 -0.000 0.000 0.245 44 I C 2.111 178.248 176.117 0.033 0.000 1.100 44 I CA 1.893 63.209 61.300 0.026 0.000 1.374 44 I CB -1.496 36.519 38.000 0.024 0.000 1.057 44 I HN 0.356 nan 8.210 nan 0.000 0.413 45 D N 1.146 121.576 120.400 0.050 0.000 2.123 45 D HA -0.199 4.440 4.640 -0.000 0.000 0.196 45 D C 2.072 178.392 176.300 0.034 0.000 0.992 45 D CA 1.330 55.379 54.000 0.082 0.000 0.833 45 D CB 0.162 41.034 40.800 0.120 0.000 0.954 45 D HN 0.046 nan 8.370 nan 0.000 0.455 46 K N -0.194 120.219 120.400 0.022 0.000 2.097 46 K HA -0.076 4.243 4.320 -0.000 0.000 0.206 46 K C 2.286 178.883 176.600 -0.005 0.000 1.049 46 K CA 0.773 57.060 56.287 -0.000 0.000 0.933 46 K CB -0.478 32.034 32.500 0.020 0.000 0.717 46 K HN 0.377 nan 8.250 nan 0.000 0.442 47 M N 0.102 119.708 119.600 0.010 0.000 2.175 47 M HA -0.066 4.414 4.480 -0.000 0.000 0.264 47 M C 2.205 178.503 176.300 -0.004 0.000 1.063 47 M CA 1.277 56.583 55.300 0.010 0.000 1.119 47 M CB -0.311 32.298 32.600 0.016 0.000 1.377 47 M HN -0.006 nan 8.290 nan 0.000 0.415 48 I N -0.582 119.986 120.570 -0.003 0.000 2.179 48 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 48 I C 2.318 178.415 176.117 -0.032 0.000 1.088 48 I CA 1.063 62.363 61.300 -0.001 0.000 1.357 48 I CB -0.394 37.631 38.000 0.042 0.000 1.051 48 I HN 0.057 nan 8.210 nan 0.000 0.409 49 V N 0.581 120.436 119.914 -0.098 0.000 2.287 49 V HA -0.361 3.759 4.120 -0.000 0.000 0.248 49 V C 2.437 178.482 176.094 -0.081 0.000 1.053 49 V CA 2.327 64.522 62.300 -0.174 0.000 1.027 49 V CB -0.485 31.180 31.823 -0.265 0.000 0.646 49 V HN 0.487 nan 8.190 nan 0.000 0.447 50 M N 0.271 119.843 119.600 -0.047 0.000 2.117 50 M HA -0.083 4.396 4.480 -0.000 0.000 0.262 50 M C 2.009 178.304 176.300 -0.009 0.000 1.065 50 M CA 2.274 57.563 55.300 -0.019 0.000 1.114 50 M CB -0.555 32.046 32.600 0.002 0.000 1.361 50 M HN 0.364 nan 8.290 nan 0.000 0.408 51 G N -0.456 108.340 108.800 -0.007 0.000 2.422 51 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.218 51 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.218 51 G C 1.484 176.386 174.900 0.002 0.000 1.146 51 G CA 0.810 45.910 45.100 0.000 0.000 0.769 51 G HN 0.629 nan 8.290 nan 0.000 0.547 52 A N 0.819 123.638 122.820 -0.002 0.000 2.015 52 A HA 0.379 4.699 4.320 -0.000 0.000 0.219 52 A C 2.635 180.220 177.584 0.001 0.000 1.163 52 A CA 1.990 54.031 52.037 0.006 0.000 0.646 52 A CB -0.405 18.600 19.000 0.009 0.000 0.806 52 A HN 0.700 nan 8.150 nan 0.000 0.448 53 A N -0.554 122.261 122.820 -0.008 0.000 2.081 53 A HA 0.583 4.903 4.320 -0.000 0.000 0.214 53 A C 1.463 179.047 177.584 -0.000 0.000 1.158 53 A CA 0.763 52.797 52.037 -0.006 0.000 0.724 53 A CB -0.705 18.287 19.000 -0.014 0.000 0.826 53 A HN 0.915 nan 8.150 nan 0.000 0.463 54 A N 0.444 123.265 122.820 0.003 0.000 2.406 54 A HA 0.336 4.656 4.320 -0.000 0.000 0.243 54 A C 0.098 177.686 177.584 0.008 0.000 1.082 54 A CA -0.154 51.887 52.037 0.007 0.000 0.786 54 A CB 0.010 19.017 19.000 0.012 0.000 1.029 54 A HN 0.363 nan 8.150 nan 0.000 0.495 55 D N 1.508 121.913 120.400 0.008 0.000 2.401 55 D HA 0.119 4.759 4.640 -0.000 0.000 0.254 55 D C -1.576 174.731 176.300 0.012 0.000 1.192 55 D CA -1.311 52.694 54.000 0.008 0.000 0.885 55 D CB 0.975 41.779 40.800 0.006 0.000 1.147 55 D HN 0.104 nan 8.370 nan 0.000 0.478 56 P HA -0.140 nan 4.420 nan 0.000 0.216 56 P C 1.074 178.383 177.300 0.015 0.000 1.150 56 P CA 1.391 64.499 63.100 0.014 0.000 0.843 56 P CB 0.297 32.005 31.700 0.013 0.000 0.787 57 K N -0.845 119.563 120.400 0.013 0.000 2.148 57 K HA -0.038 4.282 4.320 -0.000 0.000 0.204 57 K C 1.990 178.601 176.600 0.017 0.000 1.050 57 K CA 0.980 57.275 56.287 0.014 0.000 0.942 57 K CB -0.495 32.012 32.500 0.011 0.000 0.724 57 K HN 0.194 nan 8.250 nan 0.000 0.446 58 L N 0.637 121.870 121.223 0.017 0.000 2.131 58 L HA -0.112 4.228 4.340 -0.000 0.000 0.206 58 L C 2.248 179.136 176.870 0.030 0.000 1.087 58 L CA 0.706 55.559 54.840 0.022 0.000 0.767 58 L CB -0.305 41.765 42.059 0.018 0.000 0.917 58 L HN 0.173 nan 8.230 nan 0.000 0.441 59 L N 0.108 121.347 121.223 0.027 0.000 2.017 59 L HA -0.249 4.091 4.340 -0.000 0.000 0.208 59 L C 2.741 179.632 176.870 0.035 0.000 1.073 59 L CA 1.420 56.278 54.840 0.031 0.000 0.745 59 L CB -0.427 41.645 42.059 0.021 0.000 0.894 59 L HN 0.273 nan 8.230 nan 0.000 0.432 60 K N 0.288 120.705 120.400 0.029 0.000 2.032 60 K HA -0.228 4.092 4.320 -0.000 0.000 0.209 60 K C 2.088 178.712 176.600 0.040 0.000 1.048 60 K CA 1.558 57.863 56.287 0.029 0.000 0.927 60 K CB -0.115 32.398 32.500 0.022 0.000 0.712 60 K HN 0.278 nan 8.250 nan 0.000 0.441 61 A N 0.906 123.748 122.820 0.038 0.000 1.902 61 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 61 A C 2.312 179.930 177.584 0.057 0.000 1.181 61 A CA 1.882 53.943 52.037 0.040 0.000 0.623 61 A CB -0.773 18.244 19.000 0.028 0.000 0.818 61 A HN 0.509 nan 8.150 nan 0.000 0.443 62 A N -0.240 122.624 122.820 0.073 0.000 1.930 62 A HA 0.209 4.529 4.320 -0.000 0.000 0.217 62 A C 2.479 180.200 177.584 0.229 0.000 1.175 62 A CA 1.911 54.022 52.037 0.124 0.000 0.627 62 A CB -0.916 18.161 19.000 0.128 0.000 0.815 62 A HN 0.998 nan 8.150 nan 0.000 0.443 63 A N 0.120 123.028 122.820 0.146 0.000 1.877 63 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 63 A C 1.891 179.573 177.584 0.164 0.000 1.186 63 A CA 1.619 53.737 52.037 0.134 0.000 0.620 63 A CB -0.586 18.446 19.000 0.054 0.000 0.822 63 A HN 0.629 nan 8.150 nan 0.000 0.443 64 E N -0.118 120.153 120.200 0.119 0.000 2.118 64 E HA -0.144 4.206 4.350 -0.000 0.000 0.195 64 E C 2.253 178.931 176.600 0.130 0.000 0.992 64 E CA 0.969 57.447 56.400 0.129 0.000 0.804 64 E CB -0.324 29.427 29.700 0.085 0.000 0.741 64 E HN 0.627 nan 8.360 nan 0.000 0.458 65 A N 0.966 123.833 122.820 0.078 0.000 1.933 65 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 65 A C 1.649 179.199 177.584 -0.056 0.000 1.175 65 A CA 1.667 53.694 52.037 -0.017 0.000 0.628 65 A CB -0.657 18.291 19.000 -0.087 0.000 0.814 65 A HN 0.246 nan 8.150 nan 0.000 0.444 66 H N -2.379 116.703 119.070 0.019 0.000 2.395 66 H HA -0.069 4.487 4.556 -0.000 0.000 0.299 66 H C 2.056 177.408 175.328 0.040 0.000 1.070 66 H CA 1.670 57.725 56.048 0.010 0.000 1.356 66 H CB -0.233 29.536 29.762 0.011 0.000 1.401 66 H HN 0.774 nan 8.280 nan 0.000 0.524 67 H N 1.072 120.208 119.070 0.110 0.000 2.352 67 H HA -0.113 4.443 4.556 -0.000 0.000 0.299 67 H C 2.224 177.572 175.328 0.032 0.000 1.097 67 H CA 1.992 58.075 56.048 0.060 0.000 1.311 67 H CB 0.102 29.892 29.762 0.047 0.000 1.377 67 H HN 0.206 nan 8.280 nan 0.000 0.504 68 K N -0.279 120.042 120.400 -0.131 0.000 2.057 68 K HA -0.078 4.242 4.320 -0.000 0.000 0.206 68 K C 2.330 178.845 176.600 -0.142 0.000 1.050 68 K CA 1.023 57.198 56.287 -0.187 0.000 0.935 68 K CB -0.295 32.161 32.500 -0.074 0.000 0.715 68 K HN 0.355 nan 8.250 nan 0.000 0.439 69 A N 1.253 124.019 122.820 -0.091 0.000 1.933 69 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 69 A C 2.040 179.587 177.584 -0.062 0.000 1.175 69 A CA 1.401 53.395 52.037 -0.072 0.000 0.628 69 A CB -0.570 18.378 19.000 -0.087 0.000 0.814 69 A HN 0.356 nan 8.150 nan 0.000 0.444 70 I N -0.246 120.290 120.570 -0.055 0.000 2.361 70 I HA -0.209 3.961 4.170 -0.000 0.000 0.251 70 I C 2.533 178.613 176.117 -0.061 0.000 1.133 70 I CA 1.055 62.333 61.300 -0.038 0.000 1.413 70 I CB -0.399 37.603 38.000 0.005 0.000 1.073 70 I HN 0.407 nan 8.210 nan 0.000 0.424 71 G N -0.138 108.593 108.800 -0.115 0.000 2.509 71 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.218 71 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.218 71 G C 1.480 176.345 174.900 -0.058 0.000 1.124 71 G CA 0.915 45.955 45.100 -0.100 0.000 0.776 71 G HN 0.520 nan 8.290 nan 0.000 0.547 72 S N -0.133 115.537 115.700 -0.050 0.000 2.568 72 S HA 0.369 4.839 4.470 -0.000 0.000 0.232 72 S C 0.633 175.226 174.600 -0.012 0.000 0.975 72 S CA -0.703 57.481 58.200 -0.027 0.000 0.949 72 S CB 0.158 63.343 63.200 -0.026 0.000 0.829 72 S HN -0.024 nan 8.310 nan 0.000 0.479 73 I N 4.183 124.743 120.570 -0.017 0.000 2.815 73 I HA 0.268 4.438 4.170 -0.000 0.000 0.291 73 I C 0.846 176.965 176.117 0.004 0.000 1.209 73 I CA 0.635 61.929 61.300 -0.010 0.000 1.431 73 I CB -0.137 37.857 38.000 -0.010 0.000 1.351 73 I HN 0.614 nan 8.210 nan 0.000 0.585 74 S N 3.363 119.071 115.700 0.012 0.000 2.588 74 S HA 0.840 5.310 4.470 -0.000 0.000 0.269 74 S C -0.405 174.208 174.600 0.021 0.000 1.157 74 S CA -0.074 58.136 58.200 0.017 0.000 0.824 74 S CB 1.710 64.920 63.200 0.017 0.000 1.126 74 S HN 1.673 nan 8.310 nan 0.000 0.464 75 G N 1.537 110.348 108.800 0.018 0.000 2.756 75 G HA2 -0.002 3.957 3.960 -0.000 0.000 0.678 75 G HA3 -0.002 3.957 3.960 -0.000 0.000 0.678 75 G C -1.713 173.201 174.900 0.023 0.000 1.349 75 G CA -0.183 44.926 45.100 0.015 0.000 0.847 75 G HN 0.875 nan 8.290 nan 0.000 0.548 76 P HA 0.030 nan 4.420 nan 0.000 0.229 76 P C 0.966 178.288 177.300 0.037 0.000 1.160 76 P CA 0.844 63.957 63.100 0.020 0.000 0.777 76 P CB 0.123 31.825 31.700 0.005 0.000 0.814 77 N N -0.190 118.539 118.700 0.048 0.000 2.353 77 N HA 0.103 4.842 4.740 -0.000 0.000 0.185 77 N C 1.171 176.812 175.510 0.218 0.000 1.098 77 N CA 0.953 54.059 53.050 0.093 0.000 0.872 77 N CB -0.337 38.180 38.487 0.049 0.000 0.970 77 N HN 0.155 nan 8.380 nan 0.000 0.467 78 G N 0.698 109.585 108.800 0.144 0.000 2.272 78 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.280 78 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.280 78 G C -0.181 174.752 174.900 0.054 0.000 1.067 78 G CA 0.454 45.627 45.100 0.122 0.000 0.902 78 G HN 0.289 nan 8.290 nan 0.000 0.500 79 V N 0.169 120.105 119.914 0.036 0.000 2.509 79 V HA 0.768 4.888 4.120 -0.000 0.000 0.284 79 V C 1.148 177.208 176.094 -0.057 0.000 1.047 79 V CA 0.504 62.748 62.300 -0.094 0.000 0.952 79 V CB 1.643 33.428 31.823 -0.063 0.000 0.988 79 V HN 0.589 nan 8.190 nan 0.000 0.469 80 T N 4.132 118.642 114.554 -0.073 0.000 2.788 80 T HA 0.294 4.644 4.350 -0.000 0.000 0.287 80 T C 0.523 175.301 174.700 0.129 0.000 1.007 80 T CA 0.234 62.345 62.100 0.018 0.000 1.005 80 T CB 0.638 69.512 68.868 0.010 0.000 1.012 80 T HN 1.225 nan 8.240 nan 0.000 0.530 81 S N 2.060 117.803 115.700 0.072 0.000 2.584 81 S HA 0.182 4.652 4.470 -0.000 0.000 0.270 81 S C 1.274 175.815 174.600 -0.098 0.000 1.346 81 S CA -0.528 57.689 58.200 0.029 0.000 1.018 81 S CB 0.767 63.954 63.200 -0.022 0.000 0.899 81 S HN 0.778 nan 8.310 nan 0.000 0.542 82 R N 1.876 122.102 120.500 -0.456 0.000 2.091 82 R HA -0.069 4.271 4.340 -0.000 0.000 0.238 82 R C 2.302 178.441 176.300 -0.268 0.000 1.136 82 R CA 2.216 57.810 56.100 -0.843 0.000 0.959 82 R CB -1.499 28.261 30.300 -0.900 0.000 0.856 82 R HN 0.851 nan 8.270 nan 0.000 0.437 83 A N 0.557 123.281 122.820 -0.161 0.000 1.902 83 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 83 A C 1.786 179.342 177.584 -0.046 0.000 1.181 83 A CA 1.903 53.892 52.037 -0.081 0.000 0.623 83 A CB -0.616 18.345 19.000 -0.066 0.000 0.818 83 A HN 0.458 nan 8.150 nan 0.000 0.443 84 D N -1.449 118.933 120.400 -0.030 0.000 2.183 84 D HA -0.144 4.496 4.640 -0.000 0.000 0.203 84 D C 1.706 178.010 176.300 0.006 0.000 0.969 84 D CA 0.713 54.699 54.000 -0.025 0.000 0.842 84 D CB -0.403 40.381 40.800 -0.026 0.000 0.957 84 D HN 0.770 nan 8.370 nan 0.000 0.484 85 W N 2.158 123.382 121.300 -0.127 0.000 2.335 85 W HA -0.190 4.469 4.660 -0.000 0.000 0.311 85 W C 1.085 177.542 176.519 -0.104 0.000 1.213 85 W CA 1.155 58.448 57.345 -0.086 0.000 1.274 85 W CB 0.072 29.547 29.460 0.026 0.000 1.148 85 W HN -0.091 nan 8.180 nan 0.000 0.498 86 D N -0.009 120.381 120.400 -0.016 0.000 2.117 86 D HA -0.203 4.437 4.640 -0.000 0.000 0.198 86 D C 1.710 177.921 176.300 -0.147 0.000 0.982 86 D CA 1.467 55.398 54.000 -0.114 0.000 0.828 86 D CB -0.918 39.862 40.800 -0.033 0.000 0.967 86 D HN 0.141 nan 8.370 nan 0.000 0.464 87 N N 0.276 118.908 118.700 -0.112 0.000 2.149 87 N HA -0.128 4.612 4.740 -0.000 0.000 0.188 87 N C 1.675 177.087 175.510 -0.163 0.000 1.019 87 N CA 0.684 53.670 53.050 -0.107 0.000 0.857 87 N CB -0.134 38.303 38.487 -0.084 0.000 0.997 87 N HN -0.030 nan 8.380 nan 0.000 0.426 88 V N 0.950 120.708 119.914 -0.260 0.000 2.307 88 V HA -0.163 3.957 4.120 -0.000 0.000 0.245 88 V C 1.987 177.892 176.094 -0.314 0.000 1.045 88 V CA 1.483 63.557 62.300 -0.376 0.000 1.024 88 V CB -0.620 30.871 31.823 -0.554 0.000 0.651 88 V HN 0.400 nan 8.190 nan 0.000 0.449 89 N N 0.548 119.004 118.700 -0.407 0.000 2.166 89 N HA -0.136 4.604 4.740 -0.000 0.000 0.186 89 N C 1.869 177.307 175.510 -0.120 0.000 1.019 89 N CA 1.681 54.499 53.050 -0.387 0.000 0.856 89 N CB -0.456 37.636 38.487 -0.658 0.000 0.993 89 N HN 0.497 nan 8.380 nan 0.000 0.426 90 A N 1.110 123.890 122.820 -0.067 0.000 1.858 90 A HA 0.022 4.342 4.320 -0.000 0.000 0.216 90 A C 2.403 180.030 177.584 0.071 0.000 1.190 90 A CA 2.009 54.096 52.037 0.083 0.000 0.617 90 A CB -0.947 18.074 19.000 0.034 0.000 0.827 90 A HN 0.310 nan 8.150 nan 0.000 0.443 91 A N -0.390 122.432 122.820 0.005 0.000 1.908 91 A HA -0.071 4.248 4.320 -0.000 0.000 0.218 91 A C 2.187 179.801 177.584 0.050 0.000 1.181 91 A CA 1.587 53.635 52.037 0.018 0.000 0.627 91 A CB -0.604 18.393 19.000 -0.005 0.000 0.818 91 A HN 0.480 nan 8.150 nan 0.000 0.445 92 L N -0.948 120.307 121.223 0.054 0.000 2.109 92 L HA -0.080 4.260 4.340 -0.000 0.000 0.207 92 L C 2.835 179.784 176.870 0.132 0.000 1.086 92 L CA 0.893 55.789 54.840 0.093 0.000 0.760 92 L CB -0.796 41.315 42.059 0.086 0.000 0.910 92 L HN 0.501 nan 8.230 nan 0.000 0.437 93 G N 0.079 109.005 108.800 0.210 0.000 2.440 93 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.218 93 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.218 93 G C 1.716 176.644 174.900 0.048 0.000 1.154 93 G CA 0.498 45.718 45.100 0.200 0.000 0.767 93 G HN 0.296 nan 8.290 nan 0.000 0.552 94 R N -0.252 120.277 120.500 0.049 0.000 2.096 94 R HA -0.011 4.329 4.340 -0.000 0.000 0.235 94 R C 2.626 178.935 176.300 0.016 0.000 1.127 94 R CA 1.064 57.172 56.100 0.014 0.000 0.968 94 R CB -0.588 29.723 30.300 0.017 0.000 0.861 94 R HN 0.304 nan 8.270 nan 0.000 0.440 95 V N 1.592 121.528 119.914 0.036 0.000 2.295 95 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 95 V C 2.343 178.454 176.094 0.028 0.000 1.049 95 V CA 1.501 63.821 62.300 0.033 0.000 1.024 95 V CB -0.369 31.483 31.823 0.048 0.000 0.648 95 V HN 0.255 nan 8.190 nan 0.000 0.447 96 I N 0.718 121.311 120.570 0.038 0.000 2.208 96 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 96 I C 2.631 178.747 176.117 -0.002 0.000 1.097 96 I CA 2.044 63.362 61.300 0.030 0.000 1.363 96 I CB -1.515 36.515 38.000 0.050 0.000 1.051 96 I HN 0.340 nan 8.210 nan 0.000 0.413 97 A N 0.738 123.545 122.820 -0.022 0.000 2.121 97 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 97 A C 2.294 179.863 177.584 -0.025 0.000 1.154 97 A CA 1.528 53.541 52.037 -0.040 0.000 0.679 97 A CB -0.590 18.372 19.000 -0.062 0.000 0.795 97 A HN 0.562 nan 8.150 nan 0.000 0.458 98 S N -1.521 114.173 115.700 -0.011 0.000 2.593 98 S HA 0.324 4.794 4.470 -0.000 0.000 0.217 98 S C 0.227 174.823 174.600 -0.006 0.000 0.966 98 S CA 0.070 58.265 58.200 -0.008 0.000 0.914 98 S CB -0.260 62.940 63.200 -0.001 0.000 0.776 98 S HN 0.105 nan 8.310 nan 0.000 0.523 99 V N 3.420 123.330 119.914 -0.006 0.000 2.735 99 V HA 0.525 4.645 4.120 -0.000 0.000 0.310 99 V C -2.431 173.658 176.094 -0.007 0.000 1.061 99 V CA -2.306 59.992 62.300 -0.004 0.000 0.913 99 V CB 2.425 34.249 31.823 0.003 0.000 1.005 99 V HN 0.169 nan 8.190 nan 0.000 0.428 100 P HA 0.079 nan 4.420 nan 0.000 0.269 100 P C 0.587 177.883 177.300 -0.006 0.000 1.209 100 P CA 0.158 63.252 63.100 -0.010 0.000 0.776 100 P CB 1.000 32.695 31.700 -0.008 0.000 0.876 101 E N 2.812 123.005 120.200 -0.011 0.000 2.097 101 E HA -0.297 4.053 4.350 -0.000 0.000 0.196 101 E C 1.606 178.209 176.600 0.004 0.000 1.000 101 E CA 1.749 58.144 56.400 -0.009 0.000 0.804 101 E CB -0.241 29.448 29.700 -0.019 0.000 0.740 101 E HN 0.468 nan 8.360 nan 0.000 0.454 102 N N 0.625 119.327 118.700 0.005 0.000 2.205 102 N HA -0.225 4.515 4.740 -0.000 0.000 0.186 102 N C 1.859 177.381 175.510 0.021 0.000 1.015 102 N CA 1.635 54.693 53.050 0.014 0.000 0.862 102 N CB -0.506 37.987 38.487 0.010 0.000 0.986 102 N HN 0.335 nan 8.380 nan 0.000 0.429 103 M N 0.359 119.967 119.600 0.013 0.000 2.132 103 M HA -0.055 4.425 4.480 -0.000 0.000 0.263 103 M C 2.172 178.491 176.300 0.033 0.000 1.065 103 M CA 1.088 56.397 55.300 0.014 0.000 1.122 103 M CB -0.074 32.526 32.600 0.001 0.000 1.365 103 M HN -0.031 nan 8.290 nan 0.000 0.411 104 V N 0.130 120.067 119.914 0.038 0.000 2.358 104 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 104 V C 2.489 178.640 176.094 0.094 0.000 1.047 104 V CA 1.352 63.689 62.300 0.061 0.000 1.035 104 V CB -0.586 31.266 31.823 0.049 0.000 0.658 104 V HN 0.469 nan 8.190 nan 0.000 0.452 105 M N -0.307 119.339 119.600 0.076 0.000 2.229 105 M HA -0.130 4.350 4.480 -0.000 0.000 0.264 105 M C 1.914 178.307 176.300 0.155 0.000 1.063 105 M CA 1.416 56.784 55.300 0.113 0.000 1.114 105 M CB -1.270 31.369 32.600 0.064 0.000 1.387 105 M HN 0.344 nan 8.290 nan 0.000 0.420 106 D N 0.204 120.663 120.400 0.098 0.000 2.144 106 D HA -0.103 4.537 4.640 -0.000 0.000 0.199 106 D C 2.222 178.575 176.300 0.088 0.000 0.984 106 D CA 0.973 55.022 54.000 0.081 0.000 0.834 106 D CB -0.113 40.714 40.800 0.046 0.000 0.955 106 D HN 0.126 nan 8.370 nan 0.000 0.465 107 V N 0.392 120.365 119.914 0.099 0.000 2.261 107 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 107 V C 2.171 178.334 176.094 0.116 0.000 1.047 107 V CA 1.521 63.877 62.300 0.092 0.000 1.015 107 V CB -0.726 31.153 31.823 0.092 0.000 0.642 107 V HN 0.202 nan 8.190 nan 0.000 0.446 108 Y N 1.538 121.865 120.300 0.046 0.000 2.114 108 Y HA -0.302 4.247 4.550 -0.000 0.000 0.282 108 Y C 2.395 178.321 175.900 0.044 0.000 1.165 108 Y CA 2.255 60.386 58.100 0.052 0.000 1.148 108 Y CB -0.405 38.095 38.460 0.067 0.000 0.972 108 Y HN 0.330 nan 8.280 nan 0.000 0.504 109 D N -0.577 119.884 120.400 0.101 0.000 2.097 109 D HA -0.174 4.466 4.640 -0.000 0.000 0.195 109 D C 2.471 178.741 176.300 -0.050 0.000 0.989 109 D CA 1.909 55.914 54.000 0.009 0.000 0.827 109 D CB -0.551 40.306 40.800 0.095 0.000 0.966 109 D HN 0.531 nan 8.370 nan 0.000 0.456 110 S N -0.004 115.689 115.700 -0.012 0.000 2.406 110 S HA -0.070 4.400 4.470 -0.000 0.000 0.228 110 S C 2.226 176.803 174.600 -0.039 0.000 1.020 110 S CA 0.570 58.762 58.200 -0.014 0.000 0.965 110 S CB -0.525 62.682 63.200 0.012 0.000 0.798 110 S HN 0.074 nan 8.310 nan 0.000 0.488 111 V N 2.147 122.024 119.914 -0.061 0.000 2.453 111 V HA -0.098 4.022 4.120 -0.000 0.000 0.247 111 V C 2.768 178.793 176.094 -0.115 0.000 1.048 111 V CA 1.860 64.121 62.300 -0.066 0.000 1.049 111 V CB -1.075 30.719 31.823 -0.049 0.000 0.672 111 V HN 0.526 nan 8.190 nan 0.000 0.457 112 S N -0.367 115.204 115.700 -0.215 0.000 2.383 112 S HA -0.218 4.252 4.470 -0.000 0.000 0.229 112 S C 1.979 176.512 174.600 -0.111 0.000 1.030 112 S CA 1.370 59.436 58.200 -0.222 0.000 1.002 112 S CB -0.269 62.728 63.200 -0.339 0.000 0.829 112 S HN 0.580 nan 8.310 nan 0.000 0.467 113 K N 0.952 121.304 120.400 -0.080 0.000 2.147 113 K HA -0.051 4.269 4.320 -0.000 0.000 0.205 113 K C 1.881 178.464 176.600 -0.028 0.000 1.049 113 K CA 1.337 57.599 56.287 -0.041 0.000 0.936 113 K CB -0.312 32.173 32.500 -0.024 0.000 0.722 113 K HN 0.597 nan 8.250 nan 0.000 0.446 114 I N -2.234 118.320 120.570 -0.028 0.000 3.883 114 I HA 0.078 4.247 4.170 -0.000 0.000 0.326 114 I C -0.077 176.032 176.117 -0.012 0.000 1.283 114 I CA -0.114 61.178 61.300 -0.013 0.000 1.161 114 I CB 0.381 38.381 38.000 -0.001 0.000 1.012 114 I HN -0.268 nan 8.210 nan 0.000 0.421 115 T N 2.651 117.190 114.554 -0.025 0.000 2.771 115 T HA 0.113 4.463 4.350 -0.000 0.000 0.291 115 T C -0.121 174.570 174.700 -0.015 0.000 0.954 115 T CA -0.203 61.887 62.100 -0.016 0.000 1.045 115 T CB 1.149 70.001 68.868 -0.026 0.000 0.917 115 T HN 0.194 nan 8.240 nan 0.000 0.484 116 D N 3.511 123.907 120.400 -0.007 0.000 2.458 116 D HA 0.047 4.686 4.640 -0.000 0.000 0.243 116 D C -1.446 174.852 176.300 -0.004 0.000 1.146 116 D CA -1.789 52.206 54.000 -0.009 0.000 0.877 116 D CB 1.474 42.266 40.800 -0.013 0.000 1.176 116 D HN 0.141 nan 8.370 nan 0.000 0.461 117 P HA -0.130 nan 4.420 nan 0.000 0.218 117 P C 0.655 177.959 177.300 0.008 0.000 1.146 117 P CA 1.382 64.481 63.100 -0.001 0.000 0.813 117 P CB 0.246 31.945 31.700 -0.002 0.000 0.778 118 K N -1.223 119.184 120.400 0.011 0.000 2.459 118 K HA 0.036 4.356 4.320 -0.000 0.000 0.193 118 K C 1.709 178.346 176.600 0.061 0.000 1.030 118 K CA 0.136 56.440 56.287 0.028 0.000 1.026 118 K CB -0.305 32.203 32.500 0.015 0.000 0.809 118 K HN -0.008 nan 8.250 nan 0.000 0.504 119 V N 1.872 121.818 119.914 0.054 0.000 2.255 119 V HA -0.203 3.917 4.120 -0.000 0.000 0.247 119 V C -0.954 175.205 176.094 0.108 0.000 1.051 119 V CA 1.912 64.269 62.300 0.094 0.000 1.018 119 V CB -0.922 30.944 31.823 0.071 0.000 0.641 119 V HN 0.209 nan 8.190 nan 0.000 0.445 120 P HA -0.151 nan 4.420 nan 0.000 0.215 120 P C 1.658 178.975 177.300 0.029 0.000 1.153 120 P CA 1.967 65.085 63.100 0.030 0.000 0.853 120 P CB -0.158 31.535 31.700 -0.013 0.000 0.788 121 A N -1.392 121.453 122.820 0.041 0.000 1.902 121 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 121 A C 2.294 179.909 177.584 0.051 0.000 1.181 121 A CA 1.471 53.530 52.037 0.036 0.000 0.623 121 A CB -1.911 17.113 19.000 0.041 0.000 0.818 121 A HN 0.156 nan 8.150 nan 0.000 0.443 122 Y N 0.002 120.296 120.300 -0.010 0.000 2.145 122 Y HA -0.212 4.337 4.550 -0.000 0.000 0.286 122 Y C 2.344 178.238 175.900 -0.010 0.000 1.145 122 Y CA 2.015 60.105 58.100 -0.016 0.000 1.148 122 Y CB -0.260 38.186 38.460 -0.022 0.000 0.981 122 Y HN 0.201 nan 8.280 nan 0.000 0.507 123 M N 0.366 119.913 119.600 -0.088 0.000 2.117 123 M HA -0.224 4.256 4.480 -0.000 0.000 0.262 123 M C 2.259 178.490 176.300 -0.116 0.000 1.065 123 M CA 1.780 57.007 55.300 -0.122 0.000 1.114 123 M CB -1.009 31.623 32.600 0.052 0.000 1.361 123 M HN 0.276 nan 8.290 nan 0.000 0.408 124 K N 0.345 120.714 120.400 -0.051 0.000 2.148 124 K HA -0.116 4.204 4.320 -0.000 0.000 0.204 124 K C 1.995 178.551 176.600 -0.073 0.000 1.050 124 K CA 1.621 57.895 56.287 -0.021 0.000 0.942 124 K CB 0.032 32.524 32.500 -0.013 0.000 0.724 124 K HN 0.357 nan 8.250 nan 0.000 0.446 125 S N 0.467 116.089 115.700 -0.131 0.000 2.469 125 S HA -0.091 4.379 4.470 -0.000 0.000 0.238 125 S C 1.689 176.180 174.600 -0.182 0.000 0.998 125 S CA 0.766 58.883 58.200 -0.139 0.000 0.957 125 S CB -0.322 62.797 63.200 -0.134 0.000 0.764 125 S HN 0.341 nan 8.310 nan 0.000 0.514 126 L N 1.495 122.565 121.223 -0.254 0.000 2.558 126 L HA 0.306 4.646 4.340 -0.000 0.000 0.225 126 L C 0.826 177.591 176.870 -0.174 0.000 1.128 126 L CA -0.198 54.497 54.840 -0.241 0.000 0.868 126 L CB -0.085 41.778 42.059 -0.327 0.000 1.006 126 L HN 0.393 nan 8.230 nan 0.000 0.454 127 V N -4.957 114.882 119.914 -0.125 0.000 3.145 127 V HA 0.435 4.554 4.120 -0.000 0.000 0.311 127 V C -0.131 175.942 176.094 -0.035 0.000 1.238 127 V CA -1.143 61.102 62.300 -0.093 0.000 1.066 127 V CB 1.647 33.424 31.823 -0.077 0.000 1.144 127 V HN 0.020 nan 8.190 nan 0.000 0.465 128 N N 0.769 119.465 118.700 -0.007 0.000 2.401 128 N HA 0.201 4.941 4.740 -0.000 0.000 0.255 128 N C 1.245 176.781 175.510 0.043 0.000 1.110 128 N CA 0.814 53.870 53.050 0.010 0.000 0.949 128 N CB 1.321 39.813 38.487 0.009 0.000 1.110 128 N HN 1.046 nan 8.380 nan 0.000 0.490 129 G N 3.479 112.293 108.800 0.023 0.000 2.505 129 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.220 129 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.220 129 G C 1.352 176.271 174.900 0.032 0.000 1.145 129 G CA 1.175 46.290 45.100 0.025 0.000 0.761 129 G HN 0.713 nan 8.290 nan 0.000 0.571 130 A N 0.816 123.655 122.820 0.031 0.000 1.933 130 A HA -0.045 4.275 4.320 -0.000 0.000 0.218 130 A C 2.103 179.716 177.584 0.048 0.000 1.175 130 A CA 2.060 54.117 52.037 0.035 0.000 0.628 130 A CB -0.363 18.655 19.000 0.029 0.000 0.814 130 A HN 0.293 nan 8.150 nan 0.000 0.444 131 D N 0.030 120.470 120.400 0.066 0.000 2.178 131 D HA -0.014 4.626 4.640 -0.000 0.000 0.202 131 D C 2.195 178.554 176.300 0.097 0.000 0.974 131 D CA 1.342 55.400 54.000 0.098 0.000 0.841 131 D CB -0.319 40.552 40.800 0.118 0.000 0.953 131 D HN 0.434 nan 8.370 nan 0.000 0.478 132 A N 1.108 123.977 122.820 0.082 0.000 1.873 132 A HA -0.180 4.139 4.320 -0.000 0.000 0.215 132 A C 2.091 179.603 177.584 -0.119 0.000 1.186 132 A CA 1.320 53.283 52.037 -0.123 0.000 0.616 132 A CB -0.495 18.494 19.000 -0.018 0.000 0.823 132 A HN 0.161 nan 8.150 nan 0.000 0.442 133 E N -0.386 119.808 120.200 -0.009 0.000 2.085 133 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 133 E C 2.087 178.737 176.600 0.082 0.000 0.994 133 E CA 1.506 57.938 56.400 0.054 0.000 0.801 133 E CB -0.144 29.587 29.700 0.053 0.000 0.743 133 E HN 0.651 nan 8.360 nan 0.000 0.453 134 K N 0.668 121.101 120.400 0.055 0.000 2.057 134 K HA -0.153 4.166 4.320 -0.000 0.000 0.207 134 K C 2.105 178.744 176.600 0.066 0.000 1.049 134 K CA 1.195 57.520 56.287 0.062 0.000 0.931 134 K CB -0.089 32.449 32.500 0.063 0.000 0.714 134 K HN 0.101 nan 8.250 nan 0.000 0.440 135 A N 0.225 123.062 122.820 0.028 0.000 1.898 135 A HA -0.189 4.130 4.320 -0.000 0.000 0.216 135 A C 2.053 179.686 177.584 0.083 0.000 1.181 135 A CA 1.361 53.410 52.037 0.020 0.000 0.620 135 A CB -0.888 17.986 19.000 -0.210 0.000 0.819 135 A HN 0.564 nan 8.150 nan 0.000 0.442 136 Y N 0.873 121.131 120.300 -0.070 0.000 2.181 136 Y HA -0.172 4.377 4.550 -0.000 0.000 0.288 136 Y C 2.174 178.153 175.900 0.132 0.000 1.146 136 Y CA 2.075 60.194 58.100 0.031 0.000 1.164 136 Y CB -0.406 38.042 38.460 -0.020 0.000 0.982 136 Y HN 0.492 nan 8.280 nan 0.000 0.515 137 E N -0.768 119.441 120.200 0.014 0.000 2.110 137 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 137 E C 2.437 179.014 176.600 -0.038 0.000 0.988 137 E CA 1.021 57.383 56.400 -0.063 0.000 0.804 137 E CB -0.567 29.140 29.700 0.012 0.000 0.745 137 E HN 0.613 nan 8.360 nan 0.000 0.458 138 G N 0.703 109.527 108.800 0.040 0.000 2.440 138 G HA2 -0.296 3.663 3.960 -0.000 0.000 0.218 138 G HA3 -0.296 3.663 3.960 -0.000 0.000 0.218 138 G C 1.364 176.314 174.900 0.085 0.000 1.154 138 G CA 0.623 45.765 45.100 0.070 0.000 0.767 138 G HN 0.259 nan 8.290 nan 0.000 0.552 139 F N 1.313 121.238 119.950 -0.042 0.000 2.102 139 F HA 0.019 4.546 4.527 -0.000 0.000 0.298 139 F C 2.439 178.215 175.800 -0.041 0.000 1.105 139 F CA 1.161 59.152 58.000 -0.015 0.000 1.239 139 F CB -0.274 38.713 39.000 -0.021 0.000 0.991 139 F HN 0.049 nan 8.300 nan 0.000 0.474 140 L N -0.114 120.921 121.223 -0.313 0.000 2.079 140 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 140 L C 2.773 179.482 176.870 -0.269 0.000 1.081 140 L CA 1.187 55.799 54.840 -0.379 0.000 0.752 140 L CB -1.224 40.635 42.059 -0.333 0.000 0.896 140 L HN 0.286 nan 8.230 nan 0.000 0.433 141 A N -0.200 122.528 122.820 -0.153 0.000 1.873 141 A HA -0.243 4.077 4.320 -0.000 0.000 0.215 141 A C 2.159 179.695 177.584 -0.080 0.000 1.186 141 A CA 1.266 53.249 52.037 -0.090 0.000 0.616 141 A CB -0.805 18.179 19.000 -0.026 0.000 0.823 141 A HN 0.369 nan 8.150 nan 0.000 0.442 142 F N 1.990 121.811 119.950 -0.215 0.000 2.095 142 F HA -0.276 4.251 4.527 -0.000 0.000 0.298 142 F C 2.262 177.899 175.800 -0.272 0.000 1.104 142 F CA 2.444 60.322 58.000 -0.203 0.000 1.232 142 F CB -0.216 38.688 39.000 -0.160 0.000 0.987 142 F HN 0.316 nan 8.300 nan 0.000 0.475 143 K N -0.210 119.944 120.400 -0.410 0.000 2.280 143 K HA -0.168 4.152 4.320 -0.000 0.000 0.202 143 K C 1.486 177.866 176.600 -0.367 0.000 1.047 143 K CA 1.953 57.947 56.287 -0.488 0.000 0.942 143 K CB -0.773 31.363 32.500 -0.608 0.000 0.739 143 K HN 0.221 nan 8.250 nan 0.000 0.457 144 D N 0.673 120.894 120.400 -0.297 0.000 2.149 144 D HA -0.081 4.559 4.640 -0.000 0.000 0.201 144 D C 1.953 178.117 176.300 -0.227 0.000 0.972 144 D CA 1.184 55.055 54.000 -0.216 0.000 0.835 144 D CB -0.081 40.623 40.800 -0.160 0.000 0.966 144 D HN 0.108 nan 8.370 nan 0.000 0.476 145 V N 0.838 120.582 119.914 -0.283 0.000 2.343 145 V HA -0.195 3.925 4.120 -0.000 0.000 0.247 145 V C 2.690 178.595 176.094 -0.316 0.000 1.051 145 V CA 0.977 63.111 62.300 -0.276 0.000 1.036 145 V CB -0.481 31.164 31.823 -0.297 0.000 0.654 145 V HN 0.043 nan 8.190 nan 0.000 0.451 146 V N 0.010 119.649 119.914 -0.458 0.000 2.295 146 V HA -0.318 3.802 4.120 -0.000 0.000 0.246 146 V C 2.441 178.401 176.094 -0.224 0.000 1.049 146 V CA 2.443 64.518 62.300 -0.375 0.000 1.024 146 V CB -0.707 30.854 31.823 -0.437 0.000 0.648 146 V HN 0.555 nan 8.190 nan 0.000 0.447 147 K N 0.008 120.282 120.400 -0.210 0.000 2.103 147 K HA -0.236 4.083 4.320 -0.000 0.000 0.207 147 K C 2.175 178.705 176.600 -0.116 0.000 1.048 147 K CA 1.328 57.529 56.287 -0.143 0.000 0.930 147 K CB -0.036 32.382 32.500 -0.137 0.000 0.716 147 K HN 0.256 nan 8.250 nan 0.000 0.444 148 K N 0.188 120.513 120.400 -0.124 0.000 2.209 148 K HA -0.037 4.283 4.320 -0.000 0.000 0.204 148 K C 1.796 178.346 176.600 -0.084 0.000 1.048 148 K CA 1.174 57.404 56.287 -0.096 0.000 0.940 148 K CB -0.049 32.394 32.500 -0.095 0.000 0.729 148 K HN 0.079 nan 8.250 nan 0.000 0.451 149 S N 0.573 116.215 115.700 -0.097 0.000 2.556 149 S HA 0.018 4.488 4.470 -0.000 0.000 0.216 149 S C 0.697 175.258 174.600 -0.066 0.000 0.970 149 S CA -0.302 57.851 58.200 -0.078 0.000 0.912 149 S CB 0.300 63.448 63.200 -0.086 0.000 0.790 149 S HN 0.327 nan 8.310 nan 0.000 0.504 150 Q N 2.748 122.506 119.800 -0.070 0.000 2.337 150 Q HA 0.252 4.592 4.340 -0.000 0.000 0.270 150 Q C 0.245 176.221 176.000 -0.040 0.000 1.002 150 Q CA -0.417 55.353 55.803 -0.055 0.000 0.888 150 Q CB 0.702 29.404 28.738 -0.059 0.000 1.222 150 Q HN 0.323 nan 8.270 nan 0.000 0.400 151 V N 1.608 121.504 119.914 -0.031 0.000 3.376 151 V HA 0.159 4.279 4.120 -0.000 0.000 0.303 151 V C 0.802 176.883 176.094 -0.021 0.000 1.100 151 V CA 0.641 62.926 62.300 -0.024 0.000 1.126 151 V CB 1.073 32.885 31.823 -0.018 0.000 1.085 151 V HN 1.046 nan 8.190 nan 0.000 0.480 152 T N -1.657 112.886 114.554 -0.018 0.000 3.001 152 T HA 0.314 4.664 4.350 -0.000 0.000 0.251 152 T C 0.604 175.298 174.700 -0.011 0.000 1.040 152 T CA 0.460 62.551 62.100 -0.015 0.000 0.985 152 T CB -0.303 68.556 68.868 -0.015 0.000 1.011 152 T HN 1.287 nan 8.240 nan 0.000 0.509 153 S N 0.473 116.167 115.700 -0.010 0.000 2.569 153 S HA 0.833 5.302 4.470 -0.000 0.000 0.280 153 S C -0.522 174.074 174.600 -0.007 0.000 1.111 153 S CA -1.013 57.182 58.200 -0.007 0.000 0.887 153 S CB 1.721 64.917 63.200 -0.006 0.000 1.095 153 S HN 0.544 nan 8.310 nan 0.000 0.476 154 A N 1.377 124.193 122.820 -0.006 0.000 2.340 154 A HA 0.792 5.111 4.320 -0.000 0.000 0.268 154 A C 0.703 178.284 177.584 -0.003 0.000 1.100 154 A CA -0.249 51.784 52.037 -0.006 0.000 0.803 154 A CB -0.178 18.817 19.000 -0.008 0.000 1.043 154 A HN 1.611 nan 8.150 nan 0.000 0.488 155 A N 1.444 124.263 122.820 -0.003 0.000 2.386 155 A HA 0.555 4.875 4.320 -0.000 0.000 0.246 155 A C 0.939 178.524 177.584 0.002 0.000 1.089 155 A CA 0.270 52.307 52.037 -0.000 0.000 0.790 155 A CB -0.245 18.756 19.000 0.001 0.000 1.042 155 A HN 1.692 nan 8.150 nan 0.000 0.497 156 G N 0.164 108.966 108.800 0.004 0.000 2.572 156 G HA2 0.517 4.477 3.960 -0.000 0.000 0.261 156 G HA3 0.517 4.477 3.960 -0.000 0.000 0.261 156 G C -2.132 172.774 174.900 0.010 0.000 1.197 156 G CA -1.012 44.092 45.100 0.007 0.000 0.870 156 G HN 0.686 nan 8.290 nan 0.000 0.548 157 P HA 0.255 nan 4.420 nan 0.000 0.269 157 P C 0.134 177.444 177.300 0.017 0.000 1.217 157 P CA -0.054 63.057 63.100 0.019 0.000 0.783 157 P CB 0.674 32.388 31.700 0.024 0.000 0.898 158 A N 2.064 124.896 122.820 0.021 0.000 2.346 158 A HA 0.434 4.753 4.320 -0.000 0.000 0.252 158 A C 0.542 178.136 177.584 0.016 0.000 1.089 158 A CA -0.114 51.934 52.037 0.019 0.000 0.797 158 A CB -0.548 18.466 19.000 0.023 0.000 1.047 158 A HN 0.639 nan 8.150 nan 0.000 0.494 159 T N -0.694 113.868 114.554 0.013 0.000 2.771 159 T HA 0.530 4.880 4.350 -0.000 0.000 0.291 159 T C -0.376 174.330 174.700 0.011 0.000 0.954 159 T CA -0.604 61.502 62.100 0.011 0.000 1.045 159 T CB 0.679 69.551 68.868 0.008 0.000 0.917 159 T HN 0.484 nan 8.240 nan 0.000 0.484 160 V N 5.329 125.249 119.914 0.009 0.000 2.384 160 V HA 0.406 4.526 4.120 -0.000 0.000 0.287 160 V C -1.791 174.306 176.094 0.005 0.000 1.020 160 V CA -1.574 60.731 62.300 0.008 0.000 0.850 160 V CB 0.858 32.685 31.823 0.007 0.000 0.987 160 V HN 0.853 nan 8.190 nan 0.000 0.436 161 P HA 0.385 nan 4.420 nan 0.000 0.273 161 P C -0.682 176.619 177.300 0.000 0.000 1.250 161 P CA -0.197 62.904 63.100 0.002 0.000 0.793 161 P CB 0.535 32.237 31.700 0.003 0.000 1.011 162 S N -1.119 114.580 115.700 -0.001 0.000 2.548 162 S HA 0.523 4.993 4.470 -0.000 0.000 0.276 162 S C 0.426 175.024 174.600 -0.004 0.000 1.129 162 S CA 0.174 58.372 58.200 -0.003 0.000 0.931 162 S CB 0.761 63.958 63.200 -0.005 0.000 1.068 162 S HN 0.905 nan 8.310 nan 0.000 0.480 163 G N 3.502 112.299 108.800 -0.004 0.000 2.203 163 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.263 163 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.263 163 G C -0.162 174.737 174.900 -0.003 0.000 1.012 163 G CA 0.665 45.763 45.100 -0.004 0.000 0.749 163 G HN 0.940 nan 8.290 nan 0.000 0.512 164 D N -0.636 119.763 120.400 -0.002 0.000 2.377 164 D HA 0.299 4.939 4.640 -0.000 0.000 0.245 164 D C 1.417 177.714 176.300 -0.004 0.000 1.196 164 D CA -0.354 53.644 54.000 -0.004 0.000 0.962 164 D CB 0.549 41.346 40.800 -0.004 0.000 1.127 164 D HN 0.219 nan 8.370 nan 0.000 0.471 165 K N -0.121 120.271 120.400 -0.014 0.000 2.103 165 K HA -0.093 4.227 4.320 -0.000 0.000 0.207 165 K C 2.047 178.639 176.600 -0.013 0.000 1.048 165 K CA 1.075 57.350 56.287 -0.019 0.000 0.930 165 K CB -0.241 32.236 32.500 -0.037 0.000 0.716 165 K HN 0.450 nan 8.250 nan 0.000 0.444 166 I N 0.607 121.167 120.570 -0.016 0.000 2.226 166 I HA -0.193 3.977 4.170 -0.000 0.000 0.245 166 I C 2.520 178.697 176.117 0.100 0.000 1.100 166 I CA 1.304 62.611 61.300 0.012 0.000 1.374 166 I CB -0.648 37.350 38.000 -0.003 0.000 1.057 166 I HN 0.298 nan 8.210 nan 0.000 0.413 167 G N 0.461 109.293 108.800 0.053 0.000 2.418 167 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.217 167 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.217 167 G C 1.705 176.628 174.900 0.038 0.000 1.158 167 G CA 0.849 45.974 45.100 0.042 0.000 0.771 167 G HN 0.242 nan 8.290 nan 0.000 0.545 168 V N 1.405 121.339 119.914 0.033 0.000 2.358 168 V HA -0.090 4.030 4.120 -0.000 0.000 0.246 168 V C 3.299 179.424 176.094 0.053 0.000 1.047 168 V CA 1.970 64.285 62.300 0.026 0.000 1.035 168 V CB -0.732 31.100 31.823 0.015 0.000 0.658 168 V HN 0.470 nan 8.190 nan 0.000 0.452 169 A N -0.034 122.846 122.820 0.099 0.000 1.930 169 A HA -0.050 4.270 4.320 -0.000 0.000 0.217 169 A C 2.389 180.119 177.584 0.243 0.000 1.175 169 A CA 1.804 53.952 52.037 0.185 0.000 0.627 169 A CB -0.677 18.438 19.000 0.192 0.000 0.815 169 A HN 0.559 nan 8.150 nan 0.000 0.443 170 A N -1.067 121.883 122.820 0.218 0.000 2.019 170 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 170 A C 2.100 179.594 177.584 -0.149 0.000 1.164 170 A CA 2.004 53.999 52.037 -0.069 0.000 0.644 170 A CB -0.398 18.577 19.000 -0.042 0.000 0.805 170 A HN 0.511 nan 8.150 nan 0.000 0.449 171 Q N -0.532 119.232 119.800 -0.059 0.000 2.079 171 Q HA -0.163 4.177 4.340 -0.000 0.000 0.200 171 Q C 2.163 178.132 176.000 -0.052 0.000 0.974 171 Q CA 1.883 57.644 55.803 -0.069 0.000 0.840 171 Q CB -0.271 28.447 28.738 -0.034 0.000 0.898 171 Q HN 0.595 nan 8.270 nan 0.000 0.430 172 Q N -0.212 119.580 119.800 -0.013 0.000 2.079 172 Q HA -0.100 4.240 4.340 -0.000 0.000 0.200 172 Q C 2.081 178.079 176.000 -0.004 0.000 0.974 172 Q CA 1.036 56.844 55.803 0.009 0.000 0.840 172 Q CB -0.724 28.037 28.738 0.038 0.000 0.898 172 Q HN 0.399 nan 8.270 nan 0.000 0.430 173 L N 0.716 121.906 121.223 -0.056 0.000 2.042 173 L HA -0.135 4.205 4.340 -0.000 0.000 0.210 173 L C 2.002 178.823 176.870 -0.082 0.000 1.076 173 L CA 1.910 56.683 54.840 -0.112 0.000 0.749 173 L CB -0.759 41.059 42.059 -0.403 0.000 0.893 173 L HN 0.022 nan 8.230 nan 0.000 0.432 174 S N -0.425 115.169 115.700 -0.176 0.000 2.368 174 S HA -0.176 4.294 4.470 -0.000 0.000 0.224 174 S C 1.770 176.455 174.600 0.142 0.000 1.029 174 S CA 1.469 59.594 58.200 -0.126 0.000 0.988 174 S CB -0.380 62.608 63.200 -0.353 0.000 0.838 174 S HN 0.570 nan 8.310 nan 0.000 0.462 175 E N 1.412 121.650 120.200 0.064 0.000 2.077 175 E HA -0.070 4.280 4.350 -0.000 0.000 0.193 175 E C 2.306 178.998 176.600 0.154 0.000 0.989 175 E CA 1.010 57.470 56.400 0.100 0.000 0.800 175 E CB -0.249 29.480 29.700 0.048 0.000 0.746 175 E HN 0.523 nan 8.360 nan 0.000 0.452 176 A N 1.017 123.913 122.820 0.128 0.000 1.969 176 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 176 A C 2.192 179.886 177.584 0.183 0.000 1.169 176 A CA 1.679 53.794 52.037 0.131 0.000 0.635 176 A CB -0.201 18.857 19.000 0.096 0.000 0.810 176 A HN 0.295 nan 8.150 nan 0.000 0.445 177 S N -2.960 112.900 115.700 0.265 0.000 2.539 177 S HA 0.074 4.544 4.470 -0.000 0.000 0.221 177 S C 1.516 176.374 174.600 0.429 0.000 0.987 177 S CA 0.253 58.667 58.200 0.356 0.000 0.929 177 S CB -0.576 62.864 63.200 0.400 0.000 0.832 177 S HN 0.439 nan 8.310 nan 0.000 0.492 178 Y N 3.715 124.176 120.300 0.268 0.000 2.207 178 Y HA 0.092 4.642 4.550 -0.000 0.000 0.287 178 Y C -1.188 174.750 175.900 0.063 0.000 1.156 178 Y CA 1.033 59.200 58.100 0.112 0.000 1.182 178 Y CB -1.370 37.169 38.460 0.131 0.000 0.979 178 Y HN 0.267 nan 8.280 nan 0.000 0.521 179 P HA -0.217 nan 4.420 nan 0.000 0.215 179 P C 1.574 178.881 177.300 0.011 0.000 1.153 179 P CA 1.735 64.839 63.100 0.006 0.000 0.853 179 P CB -0.388 31.363 31.700 0.085 0.000 0.788 180 F N 0.220 120.139 119.950 -0.052 0.000 2.146 180 F HA -0.133 4.394 4.527 -0.000 0.000 0.298 180 F C 1.934 177.688 175.800 -0.077 0.000 1.096 180 F CA 1.088 59.057 58.000 -0.051 0.000 1.275 180 F CB -1.111 37.893 39.000 0.006 0.000 1.008 180 F HN -0.251 nan 8.300 nan 0.000 0.480 181 L N 1.050 122.142 121.223 -0.218 0.000 2.079 181 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 181 L C 2.292 179.029 176.870 -0.222 0.000 1.081 181 L CA 1.874 56.521 54.840 -0.322 0.000 0.752 181 L CB -0.742 41.047 42.059 -0.450 0.000 0.896 181 L HN 0.076 nan 8.230 nan 0.000 0.433 182 K N -0.691 119.493 120.400 -0.360 0.000 2.211 182 K HA -0.142 4.178 4.320 -0.000 0.000 0.203 182 K C 1.816 178.322 176.600 -0.156 0.000 1.050 182 K CA 1.396 57.518 56.287 -0.274 0.000 0.945 182 K CB -0.032 32.246 32.500 -0.371 0.000 0.732 182 K HN 0.479 nan 8.250 nan 0.000 0.451 183 E N 0.552 120.634 120.200 -0.198 0.000 2.299 183 E HA 0.020 4.370 4.350 -0.000 0.000 0.193 183 E C 0.202 176.642 176.600 -0.267 0.000 0.998 183 E CA 0.058 56.347 56.400 -0.185 0.000 0.851 183 E CB 0.161 29.777 29.700 -0.140 0.000 0.795 183 E HN 0.203 nan 8.360 nan 0.000 0.492 184 I N 2.288 122.599 120.570 -0.430 0.000 2.648 184 I HA -0.077 4.093 4.170 -0.000 0.000 0.284 184 I C 0.417 176.150 176.117 -0.639 0.000 1.153 184 I CA -0.085 60.816 61.300 -0.666 0.000 1.426 184 I CB 0.340 37.648 38.000 -1.154 0.000 1.381 184 I HN -0.080 nan 8.210 nan 0.000 0.571 185 D N 6.252 126.386 120.400 -0.443 0.000 2.435 185 D HA 0.029 4.669 4.640 -0.000 0.000 0.230 185 D C 0.429 176.603 176.300 -0.211 0.000 1.215 185 D CA -0.150 53.706 54.000 -0.241 0.000 0.947 185 D CB 0.253 40.967 40.800 -0.143 0.000 1.048 185 D HN 0.349 nan 8.370 nan 0.000 0.512 186 W N 2.722 124.037 121.300 0.025 0.000 2.699 186 W HA 0.060 4.720 4.660 -0.000 0.000 0.249 186 W C 1.526 178.104 176.519 0.097 0.000 1.280 186 W CA -0.035 57.329 57.345 0.031 0.000 1.345 186 W CB 0.120 29.546 29.460 -0.058 0.000 1.128 186 W HN 0.383 nan 8.180 nan 0.000 0.642 187 L N -0.326 121.032 121.223 0.224 0.000 2.700 187 L HA 0.208 4.548 4.340 -0.000 0.000 0.234 187 L C 1.246 178.179 176.870 0.106 0.000 1.156 187 L CA -0.208 54.727 54.840 0.159 0.000 0.946 187 L CB -0.382 41.738 42.059 0.102 0.000 1.216 187 L HN -0.276 nan 8.230 nan 0.000 0.493 188 S N 0.735 116.492 115.700 0.096 0.000 2.603 188 S HA 0.033 4.503 4.470 -0.000 0.000 0.268 188 S C 0.943 175.493 174.600 -0.082 0.000 1.317 188 S CA -0.439 57.723 58.200 -0.064 0.000 1.012 188 S CB 0.825 63.876 63.200 -0.248 0.000 0.926 188 S HN 0.463 nan 8.310 nan 0.000 0.539 189 D N 2.902 123.225 120.400 -0.128 0.000 2.339 189 D HA -0.026 4.614 4.640 -0.000 0.000 0.217 189 D C 1.573 177.756 176.300 -0.194 0.000 1.050 189 D CA 0.049 53.994 54.000 -0.092 0.000 0.856 189 D CB -0.380 40.386 40.800 -0.057 0.000 0.922 189 D HN 0.290 nan 8.370 nan 0.000 0.518 190 V N 0.285 119.953 119.914 -0.409 0.000 2.594 190 V HA -0.265 3.855 4.120 -0.000 0.000 0.253 190 V C 1.320 177.183 176.094 -0.386 0.000 1.069 190 V CA 1.395 63.439 62.300 -0.427 0.000 1.082 190 V CB -0.780 30.735 31.823 -0.513 0.000 0.680 190 V HN 0.102 nan 8.190 nan 0.000 0.469 191 Y N -0.926 119.361 120.300 -0.022 0.000 2.497 191 Y HA 0.037 4.587 4.550 -0.000 0.000 0.292 191 Y C 2.075 177.981 175.900 0.010 0.000 1.137 191 Y CA 0.903 58.999 58.100 -0.006 0.000 1.285 191 Y CB -0.594 37.869 38.460 0.004 0.000 0.991 191 Y HN 0.260 nan 8.280 nan 0.000 0.556 192 M N -0.420 119.226 119.600 0.077 0.000 2.419 192 M HA 0.100 4.580 4.480 -0.000 0.000 0.252 192 M C -0.122 176.191 176.300 0.022 0.000 1.143 192 M CA 0.037 55.375 55.300 0.063 0.000 0.985 192 M CB 0.413 33.050 32.600 0.060 0.000 1.489 192 M HN -0.261 nan 8.290 nan 0.000 0.484 193 K N 2.408 122.805 120.400 -0.004 0.000 2.249 193 K HA 0.378 4.698 4.320 -0.000 0.000 0.280 193 K C -2.172 174.432 176.600 0.007 0.000 1.033 193 K CA -1.678 54.600 56.287 -0.015 0.000 0.946 193 K CB 0.125 32.600 32.500 -0.041 0.000 1.005 193 K HN 0.057 nan 8.250 nan 0.000 0.469 194 P HA 0.109 nan 4.420 nan 0.000 0.271 194 P C -0.267 177.042 177.300 0.016 0.000 1.233 194 P CA -0.340 62.771 63.100 0.019 0.000 0.789 194 P CB 0.604 32.313 31.700 0.015 0.000 0.951 195 L N 2.497 123.733 121.223 0.023 0.000 2.361 195 L HA 0.224 4.563 4.340 -0.000 0.000 0.278 195 L C -1.864 175.014 176.870 0.012 0.000 1.113 195 L CA -1.925 52.926 54.840 0.018 0.000 0.849 195 L CB -0.255 41.818 42.059 0.022 0.000 1.155 195 L HN 0.217 nan 8.230 nan 0.000 0.452 196 P HA 0.024 nan 4.420 nan 0.000 0.263 196 P C 0.831 178.135 177.300 0.005 0.000 1.195 196 P CA 0.487 63.589 63.100 0.004 0.000 0.762 196 P CB 0.715 32.416 31.700 0.002 0.000 0.799 197 G N 1.724 110.527 108.800 0.006 0.000 2.168 197 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.257 197 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.257 197 G C 0.026 174.932 174.900 0.010 0.000 0.997 197 G CA -0.045 45.059 45.100 0.007 0.000 0.708 197 G HN 0.528 nan 8.290 nan 0.000 0.520 198 V N 1.586 121.508 119.914 0.014 0.000 2.384 198 V HA 0.653 4.773 4.120 -0.000 0.000 0.287 198 V C 0.909 177.018 176.094 0.025 0.000 1.020 198 V CA -0.176 62.135 62.300 0.018 0.000 0.850 198 V CB 1.565 33.399 31.823 0.019 0.000 0.987 198 V HN 0.831 nan 8.190 nan 0.000 0.436 199 S N 4.373 120.089 115.700 0.027 0.000 2.624 199 S HA 0.520 4.990 4.470 -0.000 0.000 0.263 199 S C 1.438 176.066 174.600 0.047 0.000 1.287 199 S CA 0.112 58.333 58.200 0.035 0.000 0.990 199 S CB 1.572 64.792 63.200 0.032 0.000 0.950 199 S HN 1.044 nan 8.310 nan 0.000 0.561 200 A N 0.804 123.661 122.820 0.062 0.000 1.940 200 A HA -0.105 4.215 4.320 -0.000 0.000 0.219 200 A C 2.306 179.936 177.584 0.076 0.000 1.176 200 A CA 1.315 53.402 52.037 0.083 0.000 0.631 200 A CB -0.891 18.178 19.000 0.115 0.000 0.814 200 A HN 0.795 nan 8.150 nan 0.000 0.446 201 Q N -0.384 119.455 119.800 0.064 0.000 2.167 201 Q HA -0.165 4.175 4.340 -0.000 0.000 0.202 201 Q C 2.120 178.148 176.000 0.045 0.000 0.970 201 Q CA 1.568 57.404 55.803 0.055 0.000 0.855 201 Q CB -0.364 28.402 28.738 0.047 0.000 0.911 201 Q HN 0.835 nan 8.270 nan 0.000 0.438 202 Q N -0.309 119.515 119.800 0.041 0.000 2.079 202 Q HA -0.057 4.283 4.340 -0.000 0.000 0.200 202 Q C 2.279 178.301 176.000 0.036 0.000 0.974 202 Q CA 1.285 57.108 55.803 0.034 0.000 0.840 202 Q CB 0.043 28.798 28.738 0.027 0.000 0.898 202 Q HN 0.204 nan 8.270 nan 0.000 0.430 203 S N 1.059 116.784 115.700 0.043 0.000 2.370 203 S HA -0.150 4.320 4.470 -0.000 0.000 0.226 203 S C 1.831 176.461 174.600 0.050 0.000 1.033 203 S CA 0.927 59.154 58.200 0.046 0.000 1.011 203 S CB -0.285 62.949 63.200 0.056 0.000 0.852 203 S HN 0.235 nan 8.310 nan 0.000 0.457 204 L N 1.888 123.145 121.223 0.057 0.000 2.042 204 L HA -0.098 4.242 4.340 -0.000 0.000 0.210 204 L C 1.912 178.815 176.870 0.055 0.000 1.076 204 L CA 1.829 56.704 54.840 0.057 0.000 0.749 204 L CB -0.456 41.638 42.059 0.058 0.000 0.893 204 L HN 0.141 nan 8.230 nan 0.000 0.432 205 K N -0.940 119.489 120.400 0.050 0.000 2.211 205 K HA -0.056 4.264 4.320 -0.000 0.000 0.203 205 K C 2.019 178.649 176.600 0.051 0.000 1.050 205 K CA 1.052 57.370 56.287 0.052 0.000 0.945 205 K CB -0.249 32.277 32.500 0.043 0.000 0.732 205 K HN 0.489 nan 8.250 nan 0.000 0.451 206 A N 1.191 124.035 122.820 0.041 0.000 1.898 206 A HA -0.052 4.268 4.320 -0.000 0.000 0.214 206 A C 2.052 179.660 177.584 0.040 0.000 1.183 206 A CA 0.886 52.944 52.037 0.034 0.000 0.622 206 A CB -0.377 18.637 19.000 0.023 0.000 0.824 206 A HN 0.130 nan 8.150 nan 0.000 0.444 207 I N -0.002 120.595 120.570 0.044 0.000 2.286 207 I HA -0.244 3.926 4.170 -0.000 0.000 0.248 207 I C 2.199 178.345 176.117 0.049 0.000 1.115 207 I CA 1.656 62.981 61.300 0.042 0.000 1.392 207 I CB -0.284 37.741 38.000 0.042 0.000 1.065 207 I HN 0.347 nan 8.210 nan 0.000 0.418 208 D N 1.178 121.619 120.400 0.069 0.000 2.133 208 D HA -0.218 4.421 4.640 -0.000 0.000 0.195 208 D C 2.097 178.438 176.300 0.068 0.000 0.997 208 D CA 1.403 55.467 54.000 0.107 0.000 0.840 208 D CB 0.100 40.989 40.800 0.148 0.000 0.947 208 D HN 0.034 nan 8.370 nan 0.000 0.452 209 K N -0.230 120.199 120.400 0.048 0.000 2.097 209 K HA -0.076 4.244 4.320 -0.000 0.000 0.206 209 K C 2.280 178.887 176.600 0.012 0.000 1.049 209 K CA 0.759 57.059 56.287 0.022 0.000 0.933 209 K CB -0.443 32.078 32.500 0.035 0.000 0.717 209 K HN 0.397 nan 8.250 nan 0.000 0.442 210 M N 0.090 119.704 119.600 0.024 0.000 2.200 210 M HA -0.058 4.422 4.480 -0.000 0.000 0.265 210 M C 2.243 178.548 176.300 0.007 0.000 1.066 210 M CA 1.253 56.566 55.300 0.022 0.000 1.127 210 M CB -0.326 32.291 32.600 0.028 0.000 1.379 210 M HN 0.002 nan 8.290 nan 0.000 0.420 211 I N -0.413 120.162 120.570 0.008 0.000 2.179 211 I HA -0.266 3.904 4.170 -0.000 0.000 0.242 211 I C 2.342 178.444 176.117 -0.025 0.000 1.088 211 I CA 1.115 62.417 61.300 0.003 0.000 1.357 211 I CB -0.416 37.608 38.000 0.039 0.000 1.051 211 I HN 0.056 nan 8.210 nan 0.000 0.409 212 V N 0.553 120.420 119.914 -0.078 0.000 2.287 212 V HA -0.362 3.758 4.120 -0.000 0.000 0.248 212 V C 2.445 178.493 176.094 -0.077 0.000 1.053 212 V CA 2.299 64.502 62.300 -0.162 0.000 1.027 212 V CB -0.501 31.163 31.823 -0.266 0.000 0.646 212 V HN 0.484 nan 8.190 nan 0.000 0.447 213 M N 0.371 119.949 119.600 -0.037 0.000 2.117 213 M HA -0.110 4.370 4.480 -0.000 0.000 0.262 213 M C 2.022 178.321 176.300 -0.002 0.000 1.065 213 M CA 2.338 57.632 55.300 -0.009 0.000 1.114 213 M CB -0.596 32.013 32.600 0.015 0.000 1.361 213 M HN 0.374 nan 8.290 nan 0.000 0.408 214 G N -0.535 108.264 108.800 -0.001 0.000 2.422 214 G HA2 -0.150 3.809 3.960 -0.000 0.000 0.218 214 G HA3 -0.150 3.809 3.960 -0.000 0.000 0.218 214 G C 1.481 176.383 174.900 0.003 0.000 1.146 214 G CA 0.843 45.945 45.100 0.004 0.000 0.769 214 G HN 0.638 nan 8.290 nan 0.000 0.547 215 A N 0.107 122.924 122.820 -0.004 0.000 1.969 215 A HA -0.012 4.308 4.320 -0.000 0.000 0.218 215 A C 2.274 179.857 177.584 -0.002 0.000 1.169 215 A CA 1.710 53.748 52.037 0.001 0.000 0.635 215 A CB -0.250 18.747 19.000 -0.004 0.000 0.810 215 A HN 0.457 nan 8.150 nan 0.000 0.445 216 Q N -0.548 119.247 119.800 -0.009 0.000 2.331 216 Q HA 0.257 4.597 4.340 -0.000 0.000 0.203 216 Q C 1.070 177.072 176.000 0.004 0.000 0.944 216 Q CA 0.204 56.005 55.803 -0.004 0.000 0.892 216 Q CB -0.186 28.546 28.738 -0.010 0.000 0.983 216 Q HN 0.655 nan 8.270 nan 0.000 0.482 217 A N 1.517 124.342 122.820 0.008 0.000 2.448 217 A HA -0.010 4.310 4.320 -0.000 0.000 0.239 217 A C -0.432 177.160 177.584 0.014 0.000 1.080 217 A CA -0.279 51.766 52.037 0.014 0.000 0.779 217 A CB 0.122 19.134 19.000 0.021 0.000 1.026 217 A HN 0.207 nan 8.150 nan 0.000 0.499 218 D N 0.592 121.002 120.400 0.016 0.000 2.401 218 D HA 0.350 4.990 4.640 -0.000 0.000 0.254 218 D C 1.489 177.800 176.300 0.018 0.000 1.192 218 D CA 1.008 55.017 54.000 0.015 0.000 0.885 218 D CB 0.752 41.561 40.800 0.015 0.000 1.147 218 D HN 0.483 nan 8.370 nan 0.000 0.478 219 G N 3.856 112.665 108.800 0.016 0.000 2.442 219 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.219 219 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.219 219 G C 1.522 176.433 174.900 0.019 0.000 1.141 219 G CA 0.872 45.982 45.100 0.017 0.000 0.763 219 G HN 0.609 nan 8.290 nan 0.000 0.554 220 N N 0.865 119.576 118.700 0.018 0.000 2.171 220 N HA 0.063 4.803 4.740 -0.000 0.000 0.184 220 N C 2.396 177.921 175.510 0.025 0.000 1.021 220 N CA 1.598 54.659 53.050 0.019 0.000 0.854 220 N CB -0.378 38.118 38.487 0.015 0.000 0.994 220 N HN 0.219 nan 8.380 nan 0.000 0.426 221 A N 0.685 123.521 122.820 0.026 0.000 1.902 221 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 221 A C 2.309 179.918 177.584 0.043 0.000 1.181 221 A CA 1.053 53.109 52.037 0.033 0.000 0.623 221 A CB -0.891 18.128 19.000 0.031 0.000 0.818 221 A HN 0.392 nan 8.150 nan 0.000 0.443 222 L N -0.719 120.527 121.223 0.038 0.000 2.046 222 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 222 L C 2.701 179.599 176.870 0.046 0.000 1.077 222 L CA 1.999 56.864 54.840 0.042 0.000 0.747 222 L CB -0.398 41.679 42.059 0.030 0.000 0.896 222 L HN 0.517 nan 8.230 nan 0.000 0.432 223 K N 0.284 120.707 120.400 0.037 0.000 2.026 223 K HA -0.201 4.119 4.320 -0.000 0.000 0.208 223 K C 2.087 178.717 176.600 0.050 0.000 1.048 223 K CA 1.438 57.747 56.287 0.037 0.000 0.929 223 K CB -0.078 32.438 32.500 0.027 0.000 0.713 223 K HN 0.264 nan 8.250 nan 0.000 0.439 224 A N 1.029 123.877 122.820 0.047 0.000 1.933 224 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 224 A C 2.313 179.940 177.584 0.072 0.000 1.175 224 A CA 1.818 53.885 52.037 0.051 0.000 0.628 224 A CB -0.735 18.288 19.000 0.038 0.000 0.814 224 A HN 0.502 nan 8.150 nan 0.000 0.444 225 A N -0.129 122.746 122.820 0.091 0.000 1.902 225 A HA 0.168 4.488 4.320 -0.000 0.000 0.217 225 A C 2.494 180.226 177.584 0.247 0.000 1.181 225 A CA 2.028 54.155 52.037 0.151 0.000 0.623 225 A CB -0.965 18.128 19.000 0.154 0.000 0.818 225 A HN 1.027 nan 8.150 nan 0.000 0.443 226 A N -0.135 122.782 122.820 0.161 0.000 1.902 226 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 226 A C 1.911 179.600 177.584 0.176 0.000 1.181 226 A CA 1.655 53.781 52.037 0.148 0.000 0.623 226 A CB -0.548 18.493 19.000 0.068 0.000 0.818 226 A HN 0.631 nan 8.150 nan 0.000 0.443 227 E N -0.257 120.022 120.200 0.132 0.000 2.110 227 E HA -0.116 4.234 4.350 -0.000 0.000 0.193 227 E C 2.276 178.952 176.600 0.126 0.000 0.988 227 E CA 0.932 57.414 56.400 0.137 0.000 0.804 227 E CB -0.288 29.467 29.700 0.092 0.000 0.745 227 E HN 0.625 nan 8.360 nan 0.000 0.458 228 A N 0.766 123.635 122.820 0.081 0.000 1.933 228 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 228 A C 1.641 179.192 177.584 -0.055 0.000 1.175 228 A CA 1.632 53.663 52.037 -0.011 0.000 0.628 228 A CB -0.668 18.296 19.000 -0.061 0.000 0.814 228 A HN 0.244 nan 8.150 nan 0.000 0.444 229 H N -2.239 116.852 119.070 0.034 0.000 2.389 229 H HA -0.096 4.460 4.556 -0.000 0.000 0.299 229 H C 2.068 177.417 175.328 0.035 0.000 1.081 229 H CA 1.769 57.831 56.048 0.023 0.000 1.345 229 H CB -0.211 29.569 29.762 0.029 0.000 1.393 229 H HN 0.780 nan 8.280 nan 0.000 0.520 230 H N 1.027 120.159 119.070 0.103 0.000 2.353 230 H HA -0.087 4.468 4.556 -0.000 0.000 0.300 230 H C 2.214 177.553 175.328 0.019 0.000 1.090 230 H CA 1.853 57.931 56.048 0.050 0.000 1.327 230 H CB 0.079 29.865 29.762 0.040 0.000 1.383 230 H HN 0.141 nan 8.280 nan 0.000 0.508 231 K N -0.138 120.129 120.400 -0.222 0.000 2.057 231 K HA -0.095 4.225 4.320 -0.000 0.000 0.207 231 K C 2.298 178.785 176.600 -0.187 0.000 1.049 231 K CA 0.998 57.127 56.287 -0.264 0.000 0.931 231 K CB -0.304 32.117 32.500 -0.131 0.000 0.714 231 K HN 0.377 nan 8.250 nan 0.000 0.440 232 A N 1.403 124.147 122.820 -0.127 0.000 1.933 232 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 232 A C 2.050 179.571 177.584 -0.106 0.000 1.175 232 A CA 1.331 53.302 52.037 -0.110 0.000 0.628 232 A CB -0.523 18.404 19.000 -0.121 0.000 0.814 232 A HN 0.332 nan 8.150 nan 0.000 0.444 233 I N -0.297 120.220 120.570 -0.089 0.000 2.361 233 I HA -0.203 3.967 4.170 -0.000 0.000 0.251 233 I C 2.571 178.636 176.117 -0.087 0.000 1.133 233 I CA 1.002 62.260 61.300 -0.070 0.000 1.413 233 I CB -0.438 37.558 38.000 -0.007 0.000 1.073 233 I HN 0.413 nan 8.210 nan 0.000 0.424 234 G N 0.074 108.792 108.800 -0.137 0.000 2.443 234 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.219 234 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.219 234 G C 1.550 176.401 174.900 -0.081 0.000 1.131 234 G CA 0.970 45.999 45.100 -0.118 0.000 0.775 234 G HN 0.522 nan 8.290 nan 0.000 0.547 235 S N 0.132 115.782 115.700 -0.082 0.000 2.597 235 S HA 0.304 4.774 4.470 -0.000 0.000 0.224 235 S C 0.984 175.553 174.600 -0.051 0.000 0.955 235 S CA -0.665 57.499 58.200 -0.060 0.000 0.933 235 S CB -0.576 62.589 63.200 -0.058 0.000 0.788 235 S HN 0.517 nan 8.310 nan 0.000 0.488 236 I N 1.124 121.656 120.570 -0.063 0.000 2.813 236 I HA 0.364 4.534 4.170 -0.000 0.000 0.287 236 I C 0.361 176.454 176.117 -0.040 0.000 1.196 236 I CA -0.772 60.487 61.300 -0.067 0.000 1.421 236 I CB 0.330 38.277 38.000 -0.088 0.000 1.365 236 I HN 0.096 nan 8.210 nan 0.000 0.591 237 D N 4.587 124.967 120.400 -0.033 0.000 2.469 237 D HA 0.335 4.975 4.640 -0.000 0.000 0.278 237 D C 1.088 177.381 176.300 -0.012 0.000 1.231 237 D CA -0.098 53.892 54.000 -0.016 0.000 1.075 237 D CB 0.456 41.252 40.800 -0.006 0.000 1.121 237 D HN 0.642 nan 8.370 nan 0.000 0.571 238 A N -1.112 121.706 122.820 -0.003 0.000 2.067 238 A HA -0.047 4.273 4.320 -0.000 0.000 0.219 238 A C 1.880 179.472 177.584 0.013 0.000 1.158 238 A CA 2.017 54.056 52.037 0.003 0.000 0.661 238 A CB -1.229 17.774 19.000 0.004 0.000 0.801 238 A HN 0.705 nan 8.150 nan 0.000 0.452 239 T N -4.982 109.582 114.554 0.016 0.000 3.107 239 T HA 0.419 4.769 4.350 -0.000 0.000 0.249 239 T C 1.279 176.021 174.700 0.071 0.000 1.096 239 T CA 1.018 63.145 62.100 0.044 0.000 1.012 239 T CB 0.155 69.050 68.868 0.045 0.000 0.977 239 T HN 1.614 nan 8.240 nan 0.000 0.527 240 G N 0.689 109.494 108.800 0.009 0.000 2.157 240 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.239 240 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.239 240 G C -0.032 174.738 174.900 -0.216 0.000 0.982 240 G CA -0.143 44.925 45.100 -0.054 0.000 0.650 240 G HN 0.694 nan 8.290 nan 0.000 0.527 241 V N 1.672 121.490 119.914 -0.160 0.000 2.432 241 V HA 0.578 4.698 4.120 -0.000 0.000 0.271 241 V C 1.245 177.250 176.094 -0.148 0.000 1.046 241 V CA 0.423 62.579 62.300 -0.241 0.000 0.945 241 V CB 1.225 32.959 31.823 -0.147 0.000 0.992 241 V HN 0.419 nan 8.190 nan 0.000 0.471 242 T N 3.755 118.201 114.554 -0.180 0.000 2.766 242 T HA 0.222 4.572 4.350 -0.000 0.000 0.295 242 T C 0.737 175.467 174.700 0.050 0.000 1.024 242 T CA 0.042 62.094 62.100 -0.080 0.000 1.018 242 T CB 0.695 69.496 68.868 -0.111 0.000 1.002 242 T HN 1.025 nan 8.240 nan 0.000 0.532 243 S N 1.464 117.172 115.700 0.013 0.000 2.593 243 S HA 0.446 4.916 4.470 -0.000 0.000 0.269 243 S C 1.645 176.176 174.600 -0.115 0.000 1.334 243 S CA -0.304 57.892 58.200 -0.005 0.000 1.015 243 S CB 0.726 63.899 63.200 -0.045 0.000 0.912 243 S HN 0.901 nan 8.310 nan 0.000 0.541 244 A N 2.286 124.855 122.820 -0.417 0.000 1.933 244 A HA 0.128 4.448 4.320 -0.000 0.000 0.218 244 A C 2.395 179.826 177.584 -0.255 0.000 1.175 244 A CA 1.811 53.421 52.037 -0.711 0.000 0.628 244 A CB -1.648 16.840 19.000 -0.853 0.000 0.814 244 A HN 1.370 nan 8.150 nan 0.000 0.444 245 A N -0.117 122.598 122.820 -0.175 0.000 1.898 245 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 245 A C 1.758 179.290 177.584 -0.087 0.000 1.181 245 A CA 1.818 53.787 52.037 -0.114 0.000 0.620 245 A CB -0.509 18.437 19.000 -0.090 0.000 0.819 245 A HN 0.440 nan 8.150 nan 0.000 0.442 246 D N -1.765 118.594 120.400 -0.068 0.000 2.178 246 D HA -0.115 4.525 4.640 -0.000 0.000 0.202 246 D C 1.622 177.905 176.300 -0.029 0.000 0.974 246 D CA 1.180 55.144 54.000 -0.060 0.000 0.841 246 D CB -0.390 40.372 40.800 -0.064 0.000 0.953 246 D HN 0.552 nan 8.370 nan 0.000 0.478 247 Y N 1.870 122.086 120.300 -0.140 0.000 2.145 247 Y HA -0.144 4.406 4.550 -0.000 0.000 0.286 247 Y C 2.197 178.027 175.900 -0.118 0.000 1.145 247 Y CA 1.363 59.396 58.100 -0.112 0.000 1.148 247 Y CB -0.657 37.780 38.460 -0.038 0.000 0.981 247 Y HN -0.057 nan 8.280 nan 0.000 0.507 248 A N 0.514 123.195 122.820 -0.232 0.000 1.933 248 A HA -0.083 4.237 4.320 -0.000 0.000 0.218 248 A C 2.475 179.927 177.584 -0.220 0.000 1.175 248 A CA 2.028 53.883 52.037 -0.304 0.000 0.628 248 A CB -1.449 17.435 19.000 -0.193 0.000 0.814 248 A HN 0.594 nan 8.150 nan 0.000 0.444 249 A N -0.706 122.024 122.820 -0.150 0.000 1.930 249 A HA 0.043 4.363 4.320 -0.000 0.000 0.217 249 A C 2.223 179.727 177.584 -0.133 0.000 1.175 249 A CA 1.640 53.608 52.037 -0.114 0.000 0.627 249 A CB -0.833 18.113 19.000 -0.089 0.000 0.815 249 A HN 0.352 nan 8.150 nan 0.000 0.443 250 V N 0.985 120.789 119.914 -0.183 0.000 2.295 250 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 250 V C 2.330 178.328 176.094 -0.159 0.000 1.049 250 V CA 2.179 64.336 62.300 -0.238 0.000 1.024 250 V CB -0.902 30.722 31.823 -0.332 0.000 0.648 250 V HN 0.553 nan 8.190 nan 0.000 0.447 251 N N 0.452 119.009 118.700 -0.237 0.000 2.120 251 N HA -0.122 4.618 4.740 -0.000 0.000 0.188 251 N C 1.868 177.326 175.510 -0.087 0.000 1.024 251 N CA 1.685 54.588 53.050 -0.245 0.000 0.852 251 N CB -0.512 37.660 38.487 -0.524 0.000 1.003 251 N HN 0.493 nan 8.380 nan 0.000 0.424 252 A N 0.924 123.701 122.820 -0.071 0.000 1.902 252 A HA 0.032 4.352 4.320 -0.000 0.000 0.217 252 A C 2.368 179.990 177.584 0.063 0.000 1.181 252 A CA 1.933 53.994 52.037 0.040 0.000 0.623 252 A CB -0.862 18.139 19.000 0.002 0.000 0.818 252 A HN 0.313 nan 8.150 nan 0.000 0.443 253 A N -0.289 122.546 122.820 0.024 0.000 1.902 253 A HA -0.049 4.271 4.320 -0.000 0.000 0.217 253 A C 2.175 179.810 177.584 0.086 0.000 1.181 253 A CA 1.523 53.587 52.037 0.046 0.000 0.623 253 A CB -0.591 18.427 19.000 0.030 0.000 0.818 253 A HN 0.473 nan 8.150 nan 0.000 0.443 254 L N -0.864 120.423 121.223 0.106 0.000 2.093 254 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 254 L C 2.828 179.800 176.870 0.170 0.000 1.085 254 L CA 0.949 55.877 54.840 0.147 0.000 0.755 254 L CB -0.813 41.347 42.059 0.169 0.000 0.904 254 L HN 0.504 nan 8.230 nan 0.000 0.435 255 G N -0.023 108.913 108.800 0.228 0.000 2.440 255 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.218 255 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.218 255 G C 1.737 176.693 174.900 0.093 0.000 1.154 255 G CA 0.448 45.691 45.100 0.240 0.000 0.767 255 G HN 0.291 nan 8.290 nan 0.000 0.552 256 R N -0.308 120.241 120.500 0.081 0.000 2.092 256 R HA 0.013 4.353 4.340 -0.000 0.000 0.231 256 R C 2.642 178.967 176.300 0.042 0.000 1.119 256 R CA 0.950 57.075 56.100 0.042 0.000 0.970 256 R CB -0.512 29.811 30.300 0.038 0.000 0.864 256 R HN 0.291 nan 8.270 nan 0.000 0.440 257 V N 1.523 121.474 119.914 0.062 0.000 2.295 257 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 257 V C 2.285 178.410 176.094 0.052 0.000 1.049 257 V CA 1.526 63.860 62.300 0.058 0.000 1.024 257 V CB -0.364 31.503 31.823 0.074 0.000 0.648 257 V HN 0.238 nan 8.190 nan 0.000 0.447 258 I N 0.765 121.374 120.570 0.065 0.000 2.208 258 I HA -0.202 3.968 4.170 -0.000 0.000 0.245 258 I C 2.533 178.663 176.117 0.021 0.000 1.097 258 I CA 2.029 63.362 61.300 0.055 0.000 1.363 258 I CB -1.669 36.376 38.000 0.074 0.000 1.051 258 I HN 0.332 nan 8.210 nan 0.000 0.413 259 A N 0.439 123.262 122.820 0.004 0.000 2.239 259 A HA -0.063 4.257 4.320 -0.000 0.000 0.209 259 A C 2.171 179.752 177.584 -0.006 0.000 1.171 259 A CA 1.217 53.244 52.037 -0.017 0.000 0.768 259 A CB -0.598 18.380 19.000 -0.037 0.000 0.790 259 A HN 0.541 nan 8.150 nan 0.000 0.478 260 S N -0.768 114.936 115.700 0.007 0.000 2.605 260 S HA 0.338 4.808 4.470 -0.000 0.000 0.217 260 S C 0.338 174.943 174.600 0.008 0.000 0.958 260 S CA 0.279 58.483 58.200 0.008 0.000 0.919 260 S CB -0.868 62.340 63.200 0.014 0.000 0.780 260 S HN 0.927 nan 8.310 nan 0.000 0.507 261 V N -2.289 117.630 119.914 0.009 0.000 2.962 261 V HA 0.760 4.880 4.120 -0.000 0.000 0.313 261 V C -3.041 173.056 176.094 0.006 0.000 1.099 261 V CA -2.864 59.441 62.300 0.008 0.000 0.971 261 V CB 1.654 33.485 31.823 0.014 0.000 1.028 261 V HN -0.011 nan 8.190 nan 0.000 0.430 262 P HA 0.159 nan 4.420 nan 0.000 0.272 262 P C 0.440 177.744 177.300 0.007 0.000 1.230 262 P CA -0.248 62.853 63.100 0.003 0.000 0.788 262 P CB 1.088 32.790 31.700 0.003 0.000 0.949 263 K N 1.386 121.788 120.400 0.003 0.000 2.074 263 K HA -0.170 4.150 4.320 -0.000 0.000 0.209 263 K C 1.956 178.568 176.600 0.020 0.000 1.048 263 K CA 2.409 58.700 56.287 0.007 0.000 0.926 263 K CB -0.469 32.029 32.500 -0.002 0.000 0.713 263 K HN 0.562 nan 8.250 nan 0.000 0.444 264 S N -0.323 115.388 115.700 0.019 0.000 2.383 264 S HA -0.132 4.338 4.470 -0.000 0.000 0.229 264 S C 1.936 176.556 174.600 0.033 0.000 1.030 264 S CA 1.830 60.046 58.200 0.027 0.000 1.002 264 S CB -0.719 62.494 63.200 0.021 0.000 0.829 264 S HN 0.304 nan 8.310 nan 0.000 0.467 265 T N 2.136 116.705 114.554 0.026 0.000 2.788 265 T HA 0.007 4.357 4.350 -0.000 0.000 0.268 265 T C 1.880 176.607 174.700 0.045 0.000 1.044 265 T CA 1.410 63.526 62.100 0.025 0.000 1.139 265 T CB -0.481 68.395 68.868 0.013 0.000 0.867 265 T HN 0.335 nan 8.240 nan 0.000 0.454 266 V N 1.426 121.372 119.914 0.053 0.000 2.379 266 V HA -0.084 4.036 4.120 -0.000 0.000 0.245 266 V C 2.541 178.704 176.094 0.114 0.000 1.044 266 V CA 1.095 63.442 62.300 0.079 0.000 1.036 266 V CB -0.523 31.342 31.823 0.070 0.000 0.664 266 V HN 0.405 nan 8.190 nan 0.000 0.453 267 M N -0.173 119.486 119.600 0.098 0.000 2.213 267 M HA -0.135 4.345 4.480 -0.000 0.000 0.263 267 M C 1.907 178.300 176.300 0.155 0.000 1.062 267 M CA 1.448 56.830 55.300 0.137 0.000 1.105 267 M CB -1.275 31.380 32.600 0.091 0.000 1.385 267 M HN 0.336 nan 8.290 nan 0.000 0.417 268 D N 0.164 120.625 120.400 0.101 0.000 2.117 268 D HA -0.102 4.538 4.640 -0.000 0.000 0.197 268 D C 2.252 178.604 176.300 0.086 0.000 0.987 268 D CA 0.989 55.037 54.000 0.081 0.000 0.829 268 D CB -0.156 40.675 40.800 0.052 0.000 0.961 268 D HN 0.131 nan 8.370 nan 0.000 0.460 269 V N 0.407 120.380 119.914 0.098 0.000 2.261 269 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 269 V C 2.188 178.350 176.094 0.114 0.000 1.047 269 V CA 1.498 63.854 62.300 0.094 0.000 1.015 269 V CB -0.670 31.215 31.823 0.103 0.000 0.642 269 V HN 0.197 nan 8.190 nan 0.000 0.446 270 Y N 1.839 122.174 120.300 0.057 0.000 2.128 270 Y HA -0.248 4.302 4.550 -0.000 0.000 0.284 270 Y C 2.531 178.463 175.900 0.054 0.000 1.154 270 Y CA 2.095 60.234 58.100 0.064 0.000 1.149 270 Y CB -0.345 38.164 38.460 0.080 0.000 0.976 270 Y HN 0.299 nan 8.280 nan 0.000 0.505 271 N N 0.383 119.128 118.700 0.074 0.000 2.166 271 N HA -0.154 4.586 4.740 -0.000 0.000 0.186 271 N C 1.971 177.441 175.510 -0.067 0.000 1.019 271 N CA 1.397 54.440 53.050 -0.012 0.000 0.856 271 N CB -0.733 37.804 38.487 0.083 0.000 0.993 271 N HN 0.526 nan 8.380 nan 0.000 0.426 272 A N 1.216 124.021 122.820 -0.026 0.000 1.898 272 A HA -0.060 4.260 4.320 -0.000 0.000 0.216 272 A C 2.207 179.758 177.584 -0.055 0.000 1.181 272 A CA 1.156 53.180 52.037 -0.021 0.000 0.620 272 A CB -0.279 18.728 19.000 0.011 0.000 0.819 272 A HN 0.080 nan 8.150 nan 0.000 0.442 273 M N -0.368 119.179 119.600 -0.089 0.000 2.175 273 M HA -0.055 4.425 4.480 -0.000 0.000 0.264 273 M C 2.483 178.684 176.300 -0.164 0.000 1.063 273 M CA 1.441 56.679 55.300 -0.103 0.000 1.119 273 M CB -1.519 31.027 32.600 -0.090 0.000 1.377 273 M HN 0.482 nan 8.290 nan 0.000 0.415 274 A N 0.174 122.815 122.820 -0.299 0.000 1.972 274 A HA -0.022 4.298 4.320 -0.000 0.000 0.219 274 A C 2.372 179.878 177.584 -0.129 0.000 1.169 274 A CA 1.875 53.743 52.037 -0.281 0.000 0.635 274 A CB -1.340 17.418 19.000 -0.404 0.000 0.810 274 A HN 0.534 nan 8.150 nan 0.000 0.446 275 G N -0.715 108.028 108.800 -0.094 0.000 2.484 275 G HA2 0.053 4.013 3.960 -0.000 0.000 0.218 275 G HA3 0.053 4.013 3.960 -0.000 0.000 0.218 275 G C 1.214 176.096 174.900 -0.031 0.000 1.130 275 G CA 1.421 46.493 45.100 -0.046 0.000 0.784 275 G HN 1.075 nan 8.290 nan 0.000 0.543 276 V N -2.840 117.054 119.914 -0.034 0.000 3.528 276 V HA 0.336 4.456 4.120 -0.000 0.000 0.294 276 V C 0.430 176.516 176.094 -0.013 0.000 1.404 276 V CA 0.051 62.343 62.300 -0.014 0.000 1.065 276 V CB 0.094 31.916 31.823 -0.002 0.000 0.904 276 V HN -0.022 nan 8.190 nan 0.000 0.435 277 T N 2.685 117.222 114.554 -0.027 0.000 2.781 277 T HA 0.250 4.600 4.350 -0.000 0.000 0.305 277 T C -0.254 174.439 174.700 -0.011 0.000 1.001 277 T CA -0.005 62.085 62.100 -0.016 0.000 0.950 277 T CB 0.711 69.564 68.868 -0.025 0.000 0.955 277 T HN 0.498 nan 8.240 nan 0.000 0.471 278 D N 2.711 123.110 120.400 -0.002 0.000 2.488 278 D HA -0.062 4.578 4.640 -0.000 0.000 0.238 278 D C 1.518 177.819 176.300 0.002 0.000 1.138 278 D CA 0.314 54.314 54.000 -0.000 0.000 0.873 278 D CB 1.184 41.986 40.800 0.003 0.000 1.183 278 D HN 0.604 nan 8.370 nan 0.000 0.458 279 T N 0.322 114.876 114.554 0.000 0.000 2.977 279 T HA -0.114 4.236 4.350 -0.000 0.000 0.271 279 T C 1.749 176.452 174.700 0.005 0.000 1.105 279 T CA 0.804 62.905 62.100 0.001 0.000 1.116 279 T CB 0.027 68.894 68.868 -0.003 0.000 0.878 279 T HN 0.202 nan 8.240 nan 0.000 0.509 280 S N 0.715 116.419 115.700 0.006 0.000 2.489 280 S HA 0.238 4.708 4.470 -0.000 0.000 0.228 280 S C 1.760 176.372 174.600 0.021 0.000 0.995 280 S CA 0.235 58.442 58.200 0.011 0.000 0.934 280 S CB -0.408 62.796 63.200 0.007 0.000 0.771 280 S HN 0.521 nan 8.310 nan 0.000 0.522 281 I N 1.845 122.428 120.570 0.022 0.000 2.163 281 I HA -0.109 4.061 4.170 -0.000 0.000 0.240 281 I C -0.921 175.228 176.117 0.053 0.000 1.081 281 I CA 1.128 62.447 61.300 0.032 0.000 1.353 281 I CB -1.242 36.777 38.000 0.031 0.000 1.054 281 I HN 0.163 nan 8.210 nan 0.000 0.407 282 P HA -0.163 nan 4.420 nan 0.000 0.217 282 P C 1.886 179.248 177.300 0.103 0.000 1.150 282 P CA 1.109 64.255 63.100 0.078 0.000 0.832 282 P CB 0.093 31.823 31.700 0.050 0.000 0.787 283 L N -0.310 120.951 121.223 0.065 0.000 2.017 283 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 283 L C 2.063 179.020 176.870 0.146 0.000 1.073 283 L CA 1.990 56.883 54.840 0.088 0.000 0.745 283 L CB -1.866 40.216 42.059 0.037 0.000 0.894 283 L HN 0.027 nan 8.230 nan 0.000 0.432 284 N N -0.657 118.095 118.700 0.087 0.000 2.104 284 N HA -0.203 4.537 4.740 -0.000 0.000 0.190 284 N C 1.763 177.315 175.510 0.071 0.000 1.024 284 N CA 1.371 54.457 53.050 0.060 0.000 0.853 284 N CB 0.021 38.520 38.487 0.018 0.000 1.008 284 N HN 0.091 nan 8.380 nan 0.000 0.424 285 M N -0.707 118.952 119.600 0.098 0.000 2.132 285 M HA -0.059 4.421 4.480 -0.000 0.000 0.263 285 M C 1.848 178.242 176.300 0.157 0.000 1.065 285 M CA 0.928 56.289 55.300 0.102 0.000 1.122 285 M CB -1.270 31.409 32.600 0.131 0.000 1.365 285 M HN 0.208 nan 8.290 nan 0.000 0.411 286 F N 1.593 121.579 119.950 0.061 0.000 2.171 286 F HA -0.219 4.308 4.527 -0.000 0.000 0.300 286 F C 2.601 178.429 175.800 0.047 0.000 1.090 286 F CA 1.866 59.910 58.000 0.073 0.000 1.293 286 F CB -0.287 38.742 39.000 0.048 0.000 1.013 286 F HN 0.278 nan 8.300 nan 0.000 0.486 287 S N -0.482 115.307 115.700 0.148 0.000 2.474 287 S HA -0.144 4.326 4.470 -0.000 0.000 0.235 287 S C 1.620 176.179 174.600 -0.069 0.000 0.997 287 S CA 0.898 59.114 58.200 0.027 0.000 0.949 287 S CB -0.637 62.617 63.200 0.090 0.000 0.766 287 S HN 0.546 nan 8.310 nan 0.000 0.517 288 K N 0.969 121.327 120.400 -0.070 0.000 2.404 288 K HA 0.243 4.563 4.320 -0.000 0.000 0.194 288 K C 0.597 177.125 176.600 -0.120 0.000 1.023 288 K CA 0.307 56.539 56.287 -0.091 0.000 1.094 288 K CB 0.602 33.047 32.500 -0.091 0.000 0.841 288 K HN 0.526 nan 8.250 nan 0.000 0.523 289 V N -2.260 117.564 119.914 -0.149 0.000 3.182 289 V HA 0.369 4.489 4.120 -0.000 0.000 0.311 289 V C -0.440 175.546 176.094 -0.181 0.000 1.221 289 V CA -1.434 60.788 62.300 -0.130 0.000 1.060 289 V CB 1.433 33.240 31.823 -0.027 0.000 1.164 289 V HN -0.031 nan 8.190 nan 0.000 0.466 290 N N 2.362 120.996 118.700 -0.111 0.000 2.470 290 N HA 0.265 5.005 4.740 -0.000 0.000 0.268 290 N C -1.515 173.875 175.510 -0.200 0.000 1.136 290 N CA -1.434 51.544 53.050 -0.120 0.000 0.961 290 N CB 1.642 40.102 38.487 -0.045 0.000 1.067 290 N HN 0.606 nan 8.380 nan 0.000 0.468 291 P HA -0.098 nan 4.420 nan 0.000 0.221 291 P C 1.476 178.757 177.300 -0.032 0.000 1.150 291 P CA 0.932 63.825 63.100 -0.345 0.000 0.800 291 P CB 0.481 32.061 31.700 -0.200 0.000 0.787 292 L N -0.257 120.959 121.223 -0.011 0.000 2.072 292 L HA -0.079 4.261 4.340 -0.000 0.000 0.205 292 L C 2.236 179.123 176.870 0.029 0.000 1.079 292 L CA 1.427 56.286 54.840 0.032 0.000 0.752 292 L CB -0.970 41.105 42.059 0.026 0.000 0.906 292 L HN -0.085 nan 8.230 nan 0.000 0.436 293 D N 0.438 120.849 120.400 0.019 0.000 2.149 293 D HA -0.097 4.543 4.640 -0.000 0.000 0.201 293 D C 2.250 178.536 176.300 -0.024 0.000 0.972 293 D CA 1.362 55.390 54.000 0.046 0.000 0.835 293 D CB 0.041 40.901 40.800 0.099 0.000 0.966 293 D HN 0.262 nan 8.370 nan 0.000 0.476 294 A N 1.287 124.061 122.820 -0.077 0.000 1.902 294 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 294 A C 2.029 179.503 177.584 -0.183 0.000 1.181 294 A CA 1.243 53.081 52.037 -0.331 0.000 0.623 294 A CB -0.470 18.477 19.000 -0.089 0.000 0.818 294 A HN 0.133 nan 8.150 nan 0.000 0.443 295 N N 0.178 118.897 118.700 0.031 0.000 2.188 295 N HA -0.094 4.646 4.740 -0.000 0.000 0.184 295 N C 1.930 177.459 175.510 0.033 0.000 1.018 295 N CA 1.323 54.414 53.050 0.068 0.000 0.858 295 N CB -0.338 38.219 38.487 0.117 0.000 0.989 295 N HN 0.479 nan 8.380 nan 0.000 0.426 296 A N 1.144 123.974 122.820 0.017 0.000 1.898 296 A HA 0.038 4.358 4.320 -0.000 0.000 0.216 296 A C 2.392 179.989 177.584 0.022 0.000 1.181 296 A CA 1.730 53.789 52.037 0.036 0.000 0.620 296 A CB -0.663 18.366 19.000 0.048 0.000 0.819 296 A HN 0.308 nan 8.150 nan 0.000 0.442 297 A N -0.079 122.707 122.820 -0.057 0.000 1.902 297 A HA 0.167 4.487 4.320 -0.000 0.000 0.217 297 A C 2.516 180.071 177.584 -0.048 0.000 1.181 297 A CA 2.109 54.105 52.037 -0.068 0.000 0.623 297 A CB -1.045 17.774 19.000 -0.302 0.000 0.818 297 A HN 1.033 nan 8.150 nan 0.000 0.443 298 A N -0.064 122.697 122.820 -0.098 0.000 1.877 298 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 298 A C 2.080 179.747 177.584 0.137 0.000 1.186 298 A CA 2.417 54.442 52.037 -0.021 0.000 0.620 298 A CB -0.441 18.591 19.000 0.054 0.000 0.822 298 A HN 0.461 nan 8.150 nan 0.000 0.443 299 K N 0.326 120.829 120.400 0.171 0.000 2.057 299 K HA -0.012 4.308 4.320 -0.000 0.000 0.207 299 K C 1.951 178.654 176.600 0.171 0.000 1.049 299 K CA 1.771 58.187 56.287 0.215 0.000 0.931 299 K CB -0.626 31.957 32.500 0.139 0.000 0.714 299 K HN 0.322 nan 8.250 nan 0.000 0.440 300 A N -0.083 122.811 122.820 0.123 0.000 1.902 300 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 300 A C 2.190 179.848 177.584 0.123 0.000 1.181 300 A CA 1.519 53.622 52.037 0.110 0.000 0.623 300 A CB -0.908 18.148 19.000 0.093 0.000 0.818 300 A HN 0.487 nan 8.150 nan 0.000 0.443 301 F N -0.449 119.476 119.950 -0.042 0.000 2.102 301 F HA -0.193 4.334 4.527 -0.000 0.000 0.298 301 F C 2.014 177.784 175.800 -0.049 0.000 1.105 301 F CA 1.713 59.662 58.000 -0.085 0.000 1.239 301 F CB -0.439 38.397 39.000 -0.275 0.000 0.991 301 F HN 0.296 nan 8.300 nan 0.000 0.474 302 Y N 0.214 120.561 120.300 0.079 0.000 2.403 302 Y HA -0.140 4.410 4.550 -0.000 0.000 0.291 302 Y C 2.608 178.451 175.900 -0.095 0.000 1.143 302 Y CA 1.546 59.616 58.100 -0.050 0.000 1.257 302 Y CB -1.395 37.106 38.460 0.068 0.000 0.984 302 Y HN 0.051 nan 8.280 nan 0.000 0.550 303 T N -0.315 114.286 114.554 0.078 0.000 2.894 303 T HA -0.133 4.217 4.350 -0.000 0.000 0.258 303 T C 1.647 176.347 174.700 0.000 0.000 1.043 303 T CA 0.966 63.093 62.100 0.045 0.000 1.141 303 T CB -0.567 68.344 68.868 0.072 0.000 0.873 303 T HN 0.335 nan 8.240 nan 0.000 0.449 304 F N 3.584 123.433 119.950 -0.169 0.000 2.134 304 F HA -0.153 4.373 4.527 -0.000 0.000 0.299 304 F C 2.079 177.724 175.800 -0.258 0.000 1.097 304 F CA 1.522 59.406 58.000 -0.194 0.000 1.264 304 F CB -0.241 38.641 39.000 -0.197 0.000 1.001 304 F HN 0.079 nan 8.300 nan 0.000 0.479 305 K N -0.076 120.059 120.400 -0.441 0.000 2.280 305 K HA -0.166 4.154 4.320 -0.000 0.000 0.202 305 K C 1.413 177.804 176.600 -0.349 0.000 1.047 305 K CA 1.946 57.927 56.287 -0.510 0.000 0.942 305 K CB -0.912 31.272 32.500 -0.526 0.000 0.739 305 K HN 0.208 nan 8.250 nan 0.000 0.457 306 D N 0.523 120.774 120.400 -0.248 0.000 2.178 306 D HA -0.080 4.560 4.640 -0.000 0.000 0.202 306 D C 1.840 178.019 176.300 -0.201 0.000 0.974 306 D CA 1.046 54.944 54.000 -0.171 0.000 0.841 306 D CB -0.011 40.728 40.800 -0.103 0.000 0.953 306 D HN 0.120 nan 8.370 nan 0.000 0.478 307 V N 0.488 120.235 119.914 -0.279 0.000 2.379 307 V HA -0.160 3.960 4.120 -0.000 0.000 0.245 307 V C 2.621 178.528 176.094 -0.311 0.000 1.044 307 V CA 0.836 62.975 62.300 -0.268 0.000 1.036 307 V CB -0.303 31.353 31.823 -0.279 0.000 0.664 307 V HN 0.045 nan 8.190 nan 0.000 0.453 308 V N -0.099 119.530 119.914 -0.475 0.000 2.343 308 V HA -0.340 3.780 4.120 -0.000 0.000 0.247 308 V C 2.428 178.393 176.094 -0.215 0.000 1.051 308 V CA 2.381 64.457 62.300 -0.374 0.000 1.036 308 V CB -0.685 30.863 31.823 -0.458 0.000 0.654 308 V HN 0.619 nan 8.190 nan 0.000 0.451 309 Q N 0.017 119.697 119.800 -0.200 0.000 2.096 309 Q HA -0.228 4.112 4.340 -0.000 0.000 0.204 309 Q C 2.227 178.168 176.000 -0.099 0.000 0.982 309 Q CA 2.103 57.831 55.803 -0.126 0.000 0.850 309 Q CB -0.290 28.380 28.738 -0.113 0.000 0.901 309 Q HN 0.636 nan 8.270 nan 0.000 0.422 310 A N 0.493 123.248 122.820 -0.108 0.000 1.898 310 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 310 A C 2.240 179.780 177.584 -0.073 0.000 1.181 310 A CA 1.541 53.529 52.037 -0.082 0.000 0.620 310 A CB -0.869 18.083 19.000 -0.081 0.000 0.819 310 A HN 0.552 nan 8.150 nan 0.000 0.442 311 A N -0.823 121.944 122.820 -0.089 0.000 1.969 311 A HA -0.027 4.292 4.320 -0.000 0.000 0.218 311 A C 1.626 179.177 177.584 -0.055 0.000 1.169 311 A CA 1.196 53.191 52.037 -0.070 0.000 0.635 311 A CB -0.407 18.544 19.000 -0.081 0.000 0.810 311 A HN 0.697 nan 8.150 nan 0.000 0.445 312 Q N 0.000 119.764 119.800 -0.060 0.000 2.315 312 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 312 Q CA 0.000 55.778 55.803 -0.042 0.000 1.022 312 Q CB 0.000 28.711 28.738 -0.045 0.000 1.108 312 Q HN 0.000 nan 8.270 nan 0.000 0.481