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 2oew_1_A DATA FIRST_RESID 1 DATA SEQUENCE MATFISVQLK KTSEVDLAKP LVKFIQQTYP SGGEEQAQYC RAAEELSKLR DATA SEQUENCE RAAVGRPLDK HEGALETLLR YYDQICSIEP KFPFSENQIC LTFTWKDAFD DATA SEQUENCE KGSLFGGSVK LALASLGYEK SCVLFNCAAL ASQIAAEQNL DNDEGLKIAA DATA SEQUENCE KHYQFASGAF LHIKETVLSA LSREPTVDIS PDTVGTLSLI MLAQAQEVFF DATA SEQUENCE LKATRDKMKD AIIAKLANQA ADYFGDAFKQ CQYKDTLPKE VFPVLAAKHC DATA SEQUENCE IMQANAEYHQ SILAKQQKKF GEEIARLQHA AELIKTVASR YDEYVNVKDF DATA SEQUENCE SDKINRALAA AKKDNDFIYH DRVPDLKDLD PIGKATLVKS TPVNVPISQK DATA SEQUENCE FTDLFEKM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.362 176.300 0.103 0.000 1.140 1 M CA 0.000 55.351 55.300 0.085 0.000 0.988 1 M CB 0.000 32.642 32.600 0.071 0.000 1.302 2 A N 0.227 123.119 122.820 0.121 0.000 2.691 2 A HA 0.266 4.586 4.320 -0.001 0.000 0.185 2 A C 0.969 178.648 177.584 0.157 0.000 1.435 2 A CA 0.724 52.842 52.037 0.134 0.000 1.075 2 A CB -0.261 18.794 19.000 0.093 0.000 1.297 2 A HN 0.877 nan 8.150 nan 0.000 0.502 3 T N -1.070 113.547 114.554 0.106 0.000 3.332 3 T HA 0.537 4.886 4.350 -0.001 0.000 0.246 3 T C -0.275 174.350 174.700 -0.126 0.000 0.943 3 T CA -0.311 61.783 62.100 -0.010 0.000 0.922 3 T CB -1.262 67.538 68.868 -0.113 0.000 1.086 3 T HN 0.066 nan 8.240 nan 0.000 0.590 4 F N 0.969 120.977 119.950 0.096 0.000 2.379 4 F HA 0.566 5.093 4.527 -0.001 0.000 0.332 4 F C 0.652 176.531 175.800 0.132 0.000 1.096 4 F CA -1.763 56.314 58.000 0.129 0.000 1.105 4 F CB 0.887 40.019 39.000 0.220 0.000 1.189 4 F HN 0.087 nan 8.300 nan 0.000 0.515 5 I N 2.402 123.139 120.570 0.279 0.000 2.371 5 I HA 0.268 4.438 4.170 -0.001 0.000 0.290 5 I C 0.117 176.403 176.117 0.283 0.000 1.028 5 I CA 0.033 61.461 61.300 0.214 0.000 1.345 5 I CB 0.746 38.827 38.000 0.134 0.000 1.407 5 I HN 0.661 nan 8.210 nan 0.000 0.501 6 S N 5.323 121.172 115.700 0.248 0.000 2.745 6 S HA 0.794 5.263 4.470 -0.001 0.000 0.306 6 S C -0.773 173.970 174.600 0.239 0.000 1.137 6 S CA -0.805 57.546 58.200 0.252 0.000 0.900 6 S CB 2.136 65.464 63.200 0.213 0.000 1.176 6 S HN 0.249 nan 8.310 nan 0.000 0.520 7 V N 2.015 122.076 119.914 0.245 0.000 2.487 7 V HA 0.435 4.554 4.120 -0.001 0.000 0.298 7 V C -0.496 175.749 176.094 0.251 0.000 1.028 7 V CA -0.759 61.721 62.300 0.299 0.000 0.860 7 V CB 1.678 33.707 31.823 0.344 0.000 0.991 7 V HN 0.845 nan 8.190 nan 0.000 0.427 8 Q N 3.568 123.530 119.800 0.271 0.000 2.364 8 Q HA 0.350 4.689 4.340 -0.001 0.000 0.267 8 Q C -0.354 175.776 176.000 0.215 0.000 0.999 8 Q CA -0.003 55.921 55.803 0.201 0.000 0.886 8 Q CB 1.190 30.035 28.738 0.178 0.000 1.243 8 Q HN 0.548 nan 8.270 nan 0.000 0.415 9 L N 2.067 123.399 121.223 0.183 0.000 2.417 9 L HA 0.214 4.553 4.340 -0.001 0.000 0.268 9 L C 0.783 177.764 176.870 0.185 0.000 1.158 9 L CA -0.216 54.759 54.840 0.225 0.000 0.819 9 L CB 0.145 42.309 42.059 0.175 0.000 1.112 9 L HN 0.355 nan 8.230 nan 0.000 0.458 10 K N 2.184 122.710 120.400 0.210 0.000 2.295 10 K HA 0.235 4.554 4.320 -0.001 0.000 0.270 10 K C -0.449 176.310 176.600 0.265 0.000 1.011 10 K CA -0.463 55.917 56.287 0.155 0.000 0.953 10 K CB 0.694 33.259 32.500 0.108 0.000 0.956 10 K HN 0.425 nan 8.250 nan 0.000 0.477 11 K N 1.501 121.995 120.400 0.157 0.000 2.118 11 K HA 0.268 4.587 4.320 -0.001 0.000 0.267 11 K C -0.339 176.167 176.600 -0.157 0.000 0.991 11 K CA -0.481 55.821 56.287 0.025 0.000 0.916 11 K CB 1.548 34.043 32.500 -0.009 0.000 1.041 11 K HN 0.596 nan 8.250 nan 0.000 0.455 12 T N -0.791 113.478 114.554 -0.475 0.000 2.916 12 T HA 0.290 4.639 4.350 -0.001 0.000 0.292 12 T C -0.107 174.350 174.700 -0.404 0.000 1.055 12 T CA -1.078 60.551 62.100 -0.784 0.000 1.009 12 T CB 1.535 69.636 68.868 -1.278 0.000 1.118 12 T HN 0.598 nan 8.240 nan 0.000 0.497 13 S N 0.311 115.818 115.700 -0.321 0.000 2.610 13 S HA 0.387 4.857 4.470 -0.001 0.000 0.273 13 S C -0.030 174.456 174.600 -0.189 0.000 1.274 13 S CA -0.966 57.118 58.200 -0.194 0.000 1.023 13 S CB 0.856 63.982 63.200 -0.124 0.000 0.962 13 S HN 0.843 nan 8.310 nan 0.000 0.523 14 E N 0.468 120.588 120.200 -0.133 0.000 2.415 14 E HA 0.348 4.698 4.350 -0.001 0.000 0.262 14 E C -0.594 175.958 176.600 -0.079 0.000 1.038 14 E CA -0.531 55.807 56.400 -0.102 0.000 0.921 14 E CB 0.541 30.193 29.700 -0.080 0.000 0.950 14 E HN 0.648 nan 8.360 nan 0.000 0.438 15 V N 0.709 120.589 119.914 -0.055 0.000 2.971 15 V HA 0.259 4.378 4.120 -0.001 0.000 0.309 15 V C -0.609 175.464 176.094 -0.035 0.000 1.130 15 V CA -1.247 61.019 62.300 -0.056 0.000 0.964 15 V CB 1.786 33.557 31.823 -0.087 0.000 1.029 15 V HN 0.648 nan 8.190 nan 0.000 0.427 16 D N 2.361 122.735 120.400 -0.043 0.000 2.383 16 D HA 0.247 4.886 4.640 -0.001 0.000 0.245 16 D C 0.880 177.168 176.300 -0.020 0.000 1.263 16 D CA 0.216 54.201 54.000 -0.024 0.000 0.936 16 D CB 0.813 41.599 40.800 -0.023 0.000 1.053 16 D HN 0.661 nan 8.370 nan 0.000 0.507 17 L N 2.988 124.219 121.223 0.013 0.000 2.072 17 L HA -0.119 4.221 4.340 -0.001 0.000 0.205 17 L C 2.244 179.121 176.870 0.011 0.000 1.079 17 L CA 0.991 55.851 54.840 0.033 0.000 0.752 17 L CB -0.281 41.841 42.059 0.106 0.000 0.906 17 L HN 0.451 nan 8.230 nan 0.000 0.436 18 A N 0.451 123.290 122.820 0.031 0.000 1.837 18 A HA -0.334 3.985 4.320 -0.001 0.000 0.216 18 A C 2.302 179.908 177.584 0.036 0.000 1.210 18 A CA 2.363 54.427 52.037 0.045 0.000 0.632 18 A CB -0.782 18.249 19.000 0.052 0.000 0.843 18 A HN 0.330 nan 8.150 nan 0.000 0.448 19 K N -0.319 120.097 120.400 0.027 0.000 2.052 19 K HA -0.187 4.132 4.320 -0.001 0.000 0.215 19 K C -0.639 175.985 176.600 0.040 0.000 1.053 19 K CA 2.079 58.385 56.287 0.031 0.000 0.934 19 K CB -0.985 31.526 32.500 0.017 0.000 0.717 19 K HN 0.447 nan 8.250 nan 0.000 0.450 20 P HA -0.166 nan 4.420 nan 0.000 0.217 20 P C 1.415 178.756 177.300 0.067 0.000 1.150 20 P CA 1.380 64.499 63.100 0.032 0.000 0.832 20 P CB -0.054 31.634 31.700 -0.019 0.000 0.787 21 L N -1.015 120.217 121.223 0.015 0.000 2.291 21 L HA -0.081 4.258 4.340 -0.001 0.000 0.214 21 L C 2.693 179.682 176.870 0.199 0.000 1.120 21 L CA 0.683 55.530 54.840 0.012 0.000 0.799 21 L CB -0.731 41.213 42.059 -0.192 0.000 0.925 21 L HN -0.181 nan 8.230 nan 0.000 0.446 22 V N 0.050 120.056 119.914 0.153 0.000 2.295 22 V HA -0.290 3.829 4.120 -0.001 0.000 0.246 22 V C 2.337 178.538 176.094 0.178 0.000 1.049 22 V CA 1.761 64.158 62.300 0.161 0.000 1.024 22 V CB -0.416 31.471 31.823 0.107 0.000 0.648 22 V HN 0.433 nan 8.190 nan 0.000 0.447 23 K N -1.150 119.351 120.400 0.170 0.000 2.362 23 K HA -0.106 4.214 4.320 -0.001 0.000 0.200 23 K C 1.909 178.633 176.600 0.206 0.000 1.046 23 K CA 1.183 57.563 56.287 0.155 0.000 0.952 23 K CB -0.166 32.410 32.500 0.126 0.000 0.753 23 K HN 0.468 nan 8.250 nan 0.000 0.466 24 F N 1.082 121.124 119.950 0.154 0.000 2.569 24 F HA 0.087 4.613 4.527 -0.001 0.000 0.295 24 F C 1.677 177.572 175.800 0.159 0.000 1.115 24 F CA 0.353 58.463 58.000 0.183 0.000 1.450 24 F CB 0.169 39.360 39.000 0.319 0.000 1.107 24 F HN -0.140 nan 8.300 nan 0.000 0.563 25 I N 0.071 120.819 120.570 0.296 0.000 2.286 25 I HA -0.259 3.911 4.170 -0.001 0.000 0.248 25 I C 0.585 176.761 176.117 0.098 0.000 1.115 25 I CA 0.788 62.192 61.300 0.174 0.000 1.392 25 I CB -0.510 37.579 38.000 0.147 0.000 1.065 25 I HN 0.008 nan 8.210 nan 0.000 0.418 26 Q N 1.548 121.385 119.800 0.060 0.000 2.684 26 Q HA -0.071 4.268 4.340 -0.001 0.000 0.233 26 Q C 0.224 176.201 176.000 -0.039 0.000 1.352 26 Q CA 0.468 56.289 55.803 0.030 0.000 0.872 26 Q CB 0.126 28.874 28.738 0.017 0.000 1.674 26 Q HN 0.343 nan 8.270 nan 0.000 0.558 27 Q N -0.445 119.361 119.800 0.009 0.000 1.668 27 Q HA 0.229 4.569 4.340 -0.001 0.000 0.149 27 Q C 0.222 176.193 176.000 -0.049 0.000 0.412 27 Q CA 0.325 56.084 55.803 -0.074 0.000 0.676 27 Q CB 0.422 29.075 28.738 -0.142 0.000 0.893 27 Q HN 0.329 nan 8.270 nan 0.000 0.213 28 T N 0.894 115.418 114.554 -0.051 0.000 3.244 28 T HA 0.319 4.668 4.350 -0.001 0.000 0.254 28 T C -1.075 173.348 174.700 -0.462 0.000 1.024 28 T CA 0.156 62.117 62.100 -0.231 0.000 0.920 28 T CB -0.368 68.335 68.868 -0.275 0.000 1.042 28 T HN 0.164 nan 8.240 nan 0.000 0.572 29 Y N 1.561 121.815 120.300 -0.077 0.000 2.555 29 Y HA 0.325 4.875 4.550 -0.001 0.000 0.326 29 Y C -2.106 173.756 175.900 -0.063 0.000 0.984 29 Y CA -2.577 55.474 58.100 -0.083 0.000 1.298 29 Y CB 1.572 39.976 38.460 -0.094 0.000 1.094 29 Y HN 0.063 nan 8.280 nan 0.000 0.500 30 P HA 0.083 nan 4.420 nan 0.000 0.203 30 P C -0.086 177.225 177.300 0.017 0.000 1.206 30 P CA 0.375 63.478 63.100 0.005 0.000 0.896 30 P CB 0.298 31.981 31.700 -0.029 0.000 0.728 31 S N -0.292 115.412 115.700 0.007 0.000 2.593 31 S HA 0.475 4.944 4.470 -0.001 0.000 0.269 31 S C 0.827 175.437 174.600 0.017 0.000 1.334 31 S CA -0.244 57.961 58.200 0.008 0.000 1.015 31 S CB 0.130 63.329 63.200 -0.001 0.000 0.912 31 S HN 0.333 nan 8.310 nan 0.000 0.541 32 G N -0.099 108.710 108.800 0.015 0.000 2.432 32 G HA2 0.471 4.430 3.960 -0.001 0.000 0.257 32 G HA3 0.471 4.430 3.960 -0.001 0.000 0.257 32 G C 0.573 175.482 174.900 0.015 0.000 1.238 32 G CA -0.070 45.041 45.100 0.018 0.000 0.838 32 G HN 1.359 nan 8.290 nan 0.000 0.547 33 G N 0.427 109.237 108.800 0.017 0.000 2.587 33 G HA2 -0.006 3.953 3.960 -0.001 0.000 0.245 33 G HA3 -0.006 3.953 3.960 -0.001 0.000 0.245 33 G C -0.177 174.730 174.900 0.011 0.000 0.959 33 G CA 0.648 45.757 45.100 0.014 0.000 1.268 33 G HN 1.017 nan 8.290 nan 0.000 0.448 34 E N -0.026 120.180 120.200 0.009 0.000 1.501 34 E HA 0.286 4.635 4.350 -0.001 0.000 0.143 34 E C 1.055 177.647 176.600 -0.013 0.000 1.893 34 E CA -0.096 56.306 56.400 0.003 0.000 1.134 34 E CB -0.345 29.360 29.700 0.009 0.000 1.690 34 E HN 0.157 nan 8.360 nan 0.000 0.695 35 E N 0.588 120.760 120.200 -0.048 0.000 2.208 35 E HA -0.113 4.236 4.350 -0.001 0.000 0.193 35 E C 1.658 178.036 176.600 -0.371 0.000 0.988 35 E CA 0.662 56.921 56.400 -0.235 0.000 0.828 35 E CB 0.138 29.666 29.700 -0.286 0.000 0.763 35 E HN 0.227 nan 8.360 nan 0.000 0.478 36 Q N 0.784 120.514 119.800 -0.116 0.000 1.935 36 Q HA -0.172 4.168 4.340 -0.001 0.000 0.212 36 Q C 1.716 177.693 176.000 -0.038 0.000 1.008 36 Q CA 2.110 57.871 55.803 -0.070 0.000 0.868 36 Q CB -0.379 28.387 28.738 0.046 0.000 0.946 36 Q HN 0.329 nan 8.270 nan 0.000 0.418 37 A N 0.383 123.208 122.820 0.008 0.000 2.302 37 A HA -0.008 4.311 4.320 -0.001 0.000 0.219 37 A C 1.630 179.246 177.584 0.054 0.000 1.243 37 A CA 0.376 52.436 52.037 0.039 0.000 0.856 37 A CB -0.096 18.924 19.000 0.033 0.000 0.893 37 A HN 0.512 nan 8.150 nan 0.000 0.491 38 Q N -1.147 118.693 119.800 0.067 0.000 2.200 38 Q HA -0.050 4.289 4.340 -0.001 0.000 0.197 38 Q C 1.277 177.394 176.000 0.195 0.000 0.953 38 Q CA 0.690 56.561 55.803 0.114 0.000 0.851 38 Q CB -0.146 28.670 28.738 0.130 0.000 0.938 38 Q HN 0.789 nan 8.270 nan 0.000 0.488 39 Y N -0.043 120.231 120.300 -0.044 0.000 2.241 39 Y HA -0.318 4.231 4.550 -0.001 0.000 0.286 39 Y C 2.563 178.504 175.900 0.069 0.000 1.166 39 Y CA 0.591 58.675 58.100 -0.026 0.000 1.203 39 Y CB 0.014 38.463 38.460 -0.019 0.000 0.977 39 Y HN 0.356 nan 8.280 nan 0.000 0.529 40 C N -0.608 118.825 119.300 0.221 0.000 2.432 40 C HA -0.112 4.347 4.460 -0.001 0.000 0.282 40 C C 2.336 177.389 174.990 0.106 0.000 1.388 40 C CA 0.614 59.731 59.018 0.165 0.000 1.777 40 C CB -1.058 26.754 27.740 0.119 0.000 1.882 40 C HN 0.424 nan 8.230 nan 0.000 0.520 41 R N 0.768 121.309 120.500 0.068 0.000 2.276 41 R HA 0.183 4.523 4.340 -0.001 0.000 0.196 41 R C 2.085 178.371 176.300 -0.023 0.000 0.961 41 R CA 0.857 56.972 56.100 0.025 0.000 1.024 41 R CB -0.223 30.086 30.300 0.015 0.000 0.940 41 R HN 0.508 nan 8.270 nan 0.000 0.480 42 A N 0.109 122.880 122.820 -0.082 0.000 1.984 42 A HA 0.196 4.515 4.320 -0.001 0.000 0.214 42 A C 2.109 179.628 177.584 -0.109 0.000 1.173 42 A CA 0.956 52.822 52.037 -0.285 0.000 0.673 42 A CB -0.282 18.279 19.000 -0.732 0.000 0.830 42 A HN 0.287 nan 8.150 nan 0.000 0.453 43 A N -0.166 122.753 122.820 0.165 0.000 1.968 43 A HA -0.061 4.258 4.320 -0.001 0.000 0.217 43 A C 1.885 179.563 177.584 0.157 0.000 1.169 43 A CA 1.865 54.104 52.037 0.336 0.000 0.638 43 A CB -0.337 18.849 19.000 0.309 0.000 0.812 43 A HN 0.475 nan 8.150 nan 0.000 0.446 44 E N -0.208 120.048 120.200 0.093 0.000 2.106 44 E HA -0.161 4.188 4.350 -0.001 0.000 0.192 44 E C 1.916 178.539 176.600 0.038 0.000 0.984 44 E CA 1.350 57.782 56.400 0.054 0.000 0.806 44 E CB -0.080 29.641 29.700 0.036 0.000 0.750 44 E HN 0.539 nan 8.360 nan 0.000 0.458 45 E N -0.201 120.012 120.200 0.021 0.000 2.072 45 E HA -0.118 4.232 4.350 -0.001 0.000 0.191 45 E C 1.888 178.513 176.600 0.043 0.000 0.985 45 E CA 0.855 57.257 56.400 0.003 0.000 0.801 45 E CB -0.313 29.354 29.700 -0.055 0.000 0.750 45 E HN 0.319 nan 8.360 nan 0.000 0.452 46 L N -0.040 121.246 121.223 0.105 0.000 2.141 46 L HA -0.025 4.314 4.340 -0.001 0.000 0.209 46 L C 2.261 179.219 176.870 0.147 0.000 1.094 46 L CA 2.009 56.962 54.840 0.188 0.000 0.763 46 L CB -0.786 41.474 42.059 0.334 0.000 0.908 46 L HN 0.134 nan 8.230 nan 0.000 0.437 47 S N -0.522 115.240 115.700 0.103 0.000 2.383 47 S HA -0.256 4.213 4.470 -0.001 0.000 0.227 47 S C 2.198 176.800 174.600 0.003 0.000 1.026 47 S CA 1.591 59.825 58.200 0.057 0.000 0.981 47 S CB -0.379 62.849 63.200 0.047 0.000 0.818 47 S HN 0.612 nan 8.310 nan 0.000 0.472 48 K N 0.039 120.444 120.400 0.007 0.000 2.097 48 K HA -0.061 4.258 4.320 -0.001 0.000 0.205 48 K C 2.118 178.694 176.600 -0.040 0.000 1.050 48 K CA 1.280 57.557 56.287 -0.017 0.000 0.938 48 K CB -0.315 32.182 32.500 -0.005 0.000 0.718 48 K HN 0.386 nan 8.250 nan 0.000 0.442 49 L N 1.872 123.084 121.223 -0.018 0.000 2.056 49 L HA -0.106 4.234 4.340 -0.001 0.000 0.207 49 L C 2.404 179.129 176.870 -0.242 0.000 1.078 49 L CA 1.612 56.432 54.840 -0.033 0.000 0.749 49 L CB -0.694 41.426 42.059 0.102 0.000 0.901 49 L HN 0.161 nan 8.230 nan 0.000 0.433 50 R N -0.579 119.691 120.500 -0.383 0.000 2.083 50 R HA -0.179 4.160 4.340 -0.001 0.000 0.237 50 R C 2.438 178.502 176.300 -0.392 0.000 1.137 50 R CA 1.804 57.457 56.100 -0.746 0.000 0.951 50 R CB -0.211 29.812 30.300 -0.461 0.000 0.851 50 R HN 0.338 nan 8.270 nan 0.000 0.434 51 R N -0.377 120.000 120.500 -0.206 0.000 2.120 51 R HA -0.097 4.242 4.340 -0.001 0.000 0.234 51 R C 2.228 178.458 176.300 -0.117 0.000 1.123 51 R CA 1.233 57.251 56.100 -0.137 0.000 0.975 51 R CB -0.208 30.039 30.300 -0.088 0.000 0.866 51 R HN 0.305 nan 8.270 nan 0.000 0.446 52 A N 0.983 123.735 122.820 -0.114 0.000 1.897 52 A HA -0.006 4.313 4.320 -0.001 0.000 0.215 52 A C 2.325 179.865 177.584 -0.074 0.000 1.181 52 A CA 1.339 53.331 52.037 -0.076 0.000 0.620 52 A CB -0.462 18.509 19.000 -0.048 0.000 0.821 52 A HN 0.355 nan 8.150 nan 0.000 0.443 53 A N -1.303 121.445 122.820 -0.120 0.000 1.972 53 A HA 0.124 4.444 4.320 -0.001 0.000 0.219 53 A C 1.906 179.475 177.584 -0.026 0.000 1.169 53 A CA 2.054 54.056 52.037 -0.059 0.000 0.635 53 A CB -0.284 18.662 19.000 -0.091 0.000 0.810 53 A HN 0.556 nan 8.150 nan 0.000 0.446 54 V N -2.577 117.284 119.914 -0.088 0.000 3.408 54 V HA 0.158 4.277 4.120 -0.001 0.000 0.263 54 V C 2.168 178.211 176.094 -0.085 0.000 1.503 54 V CA 0.777 63.049 62.300 -0.047 0.000 1.046 54 V CB 0.537 32.325 31.823 -0.058 0.000 0.851 54 V HN 0.520 nan 8.190 nan 0.000 0.435 55 G N 0.448 109.190 108.800 -0.097 0.000 2.453 55 G HA2 -0.015 3.944 3.960 -0.001 0.000 0.215 55 G HA3 -0.015 3.944 3.960 -0.001 0.000 0.215 55 G C 0.820 175.683 174.900 -0.061 0.000 1.147 55 G CA -0.134 44.913 45.100 -0.089 0.000 0.802 55 G HN 0.371 nan 8.290 nan 0.000 0.535 56 R N 1.386 121.856 120.500 -0.049 0.000 2.390 56 R HA 0.270 4.609 4.340 -0.001 0.000 0.291 56 R C -2.352 173.931 176.300 -0.028 0.000 1.070 56 R CA -1.572 54.504 56.100 -0.039 0.000 1.014 56 R CB 0.524 30.800 30.300 -0.039 0.000 1.007 56 R HN 0.062 nan 8.270 nan 0.000 0.466 57 P HA -0.075 nan 4.420 nan 0.000 0.257 57 P C -0.454 176.832 177.300 -0.023 0.000 1.189 57 P CA 0.033 63.122 63.100 -0.018 0.000 0.780 57 P CB 0.308 31.997 31.700 -0.019 0.000 0.772 58 L N 3.537 124.751 121.223 -0.014 0.000 2.490 58 L HA 0.362 4.701 4.340 -0.001 0.000 0.245 58 L C 0.450 177.292 176.870 -0.046 0.000 1.185 58 L CA 0.137 54.963 54.840 -0.023 0.000 0.813 58 L CB 0.213 42.271 42.059 -0.002 0.000 1.233 58 L HN 0.344 nan 8.230 nan 0.000 0.489 59 D N -0.569 119.793 120.400 -0.063 0.000 2.593 59 D HA 0.257 4.896 4.640 -0.001 0.000 0.251 59 D C -0.763 175.510 176.300 -0.045 0.000 1.140 59 D CA -0.358 53.564 54.000 -0.131 0.000 0.855 59 D CB 0.912 41.595 40.800 -0.194 0.000 1.267 59 D HN 0.332 nan 8.370 nan 0.000 0.532 60 K N 2.838 123.254 120.400 0.027 0.000 3.192 60 K HA 0.182 4.501 4.320 -0.001 0.000 0.269 60 K C -0.327 176.431 176.600 0.264 0.000 1.270 60 K CA -0.078 56.275 56.287 0.111 0.000 1.249 60 K CB -0.018 32.537 32.500 0.090 0.000 1.528 60 K HN 0.488 nan 8.250 nan 0.000 0.360 61 H N -0.768 118.273 119.070 -0.048 0.000 2.834 61 H HA 0.111 4.666 4.556 -0.002 0.000 0.369 61 H C 0.566 175.864 175.328 -0.050 0.000 1.174 61 H CA -0.845 55.179 56.048 -0.041 0.000 1.165 61 H CB 1.841 31.586 29.762 -0.027 0.000 1.820 61 H HN 0.172 nan 8.280 nan 0.000 0.558 62 E N 1.468 121.701 120.200 0.054 0.000 2.113 62 E HA -0.268 4.081 4.350 -0.001 0.000 0.210 62 E C 2.047 178.661 176.600 0.024 0.000 1.040 62 E CA 1.560 57.971 56.400 0.018 0.000 0.847 62 E CB -0.276 29.423 29.700 -0.001 0.000 0.755 62 E HN 0.824 nan 8.360 nan 0.000 0.459 63 G N 1.132 109.968 108.800 0.060 0.000 2.514 63 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.217 63 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.217 63 G C 1.739 176.651 174.900 0.019 0.000 1.198 63 G CA 1.349 46.474 45.100 0.040 0.000 0.780 63 G HN 0.401 nan 8.290 nan 0.000 0.565 64 A N 0.087 122.918 122.820 0.018 0.000 1.933 64 A HA 0.072 4.391 4.320 -0.001 0.000 0.218 64 A C 2.376 179.953 177.584 -0.012 0.000 1.175 64 A CA 1.782 53.818 52.037 -0.002 0.000 0.628 64 A CB -0.428 18.564 19.000 -0.014 0.000 0.814 64 A HN 0.459 nan 8.150 nan 0.000 0.444 65 L N -0.134 121.066 121.223 -0.038 0.000 2.017 65 L HA -0.119 4.220 4.340 -0.001 0.000 0.208 65 L C 2.170 179.000 176.870 -0.067 0.000 1.073 65 L CA 2.214 57.001 54.840 -0.088 0.000 0.745 65 L CB -0.707 41.243 42.059 -0.182 0.000 0.894 65 L HN 0.350 nan 8.230 nan 0.000 0.432 66 E N -0.616 119.558 120.200 -0.043 0.000 2.118 66 E HA -0.186 4.164 4.350 -0.001 0.000 0.195 66 E C 2.065 178.681 176.600 0.026 0.000 0.992 66 E CA 1.746 58.135 56.400 -0.018 0.000 0.804 66 E CB -0.472 29.225 29.700 -0.004 0.000 0.741 66 E HN 0.555 nan 8.360 nan 0.000 0.458 67 T N 1.929 116.502 114.554 0.032 0.000 2.652 67 T HA -0.133 4.217 4.350 -0.001 0.000 0.267 67 T C 2.163 176.927 174.700 0.108 0.000 1.039 67 T CA 0.908 63.046 62.100 0.062 0.000 1.153 67 T CB -0.343 68.546 68.868 0.036 0.000 0.863 67 T HN 0.087 nan 8.240 nan 0.000 0.428 68 L N 0.377 121.653 121.223 0.087 0.000 1.990 68 L HA -0.126 4.213 4.340 -0.001 0.000 0.213 68 L C 2.536 179.500 176.870 0.157 0.000 1.072 68 L CA 1.371 56.294 54.840 0.140 0.000 0.755 68 L CB -0.560 41.546 42.059 0.078 0.000 0.889 68 L HN 0.271 nan 8.230 nan 0.000 0.432 69 L N -0.936 120.327 121.223 0.066 0.000 2.042 69 L HA -0.274 4.065 4.340 -0.001 0.000 0.210 69 L C 2.813 179.740 176.870 0.095 0.000 1.076 69 L CA 1.310 56.181 54.840 0.052 0.000 0.749 69 L CB -0.589 41.439 42.059 -0.052 0.000 0.893 69 L HN 0.277 nan 8.230 nan 0.000 0.432 70 R N -0.507 120.065 120.500 0.121 0.000 2.073 70 R HA -0.241 4.098 4.340 -0.001 0.000 0.234 70 R C 2.480 178.909 176.300 0.215 0.000 1.134 70 R CA 1.919 58.127 56.100 0.179 0.000 0.952 70 R CB -0.533 29.892 30.300 0.207 0.000 0.850 70 R HN 0.326 nan 8.270 nan 0.000 0.433 71 Y N -0.164 120.200 120.300 0.107 0.000 2.207 71 Y HA -0.338 4.211 4.550 -0.001 0.000 0.287 71 Y C 2.091 178.045 175.900 0.090 0.000 1.156 71 Y CA 1.884 60.046 58.100 0.104 0.000 1.182 71 Y CB -0.257 38.262 38.460 0.097 0.000 0.979 71 Y HN 0.220 nan 8.280 nan 0.000 0.521 72 Y N 1.323 121.531 120.300 -0.153 0.000 2.114 72 Y HA -0.269 4.280 4.550 -0.002 0.000 0.284 72 Y C 2.170 177.904 175.900 -0.276 0.000 1.143 72 Y CA 2.132 60.079 58.100 -0.255 0.000 1.135 72 Y CB -0.719 37.656 38.460 -0.141 0.000 0.980 72 Y HN 0.146 nan 8.280 nan 0.000 0.499 73 D N -0.127 120.106 120.400 -0.278 0.000 2.133 73 D HA -0.239 4.400 4.640 -0.001 0.000 0.195 73 D C 2.051 178.078 176.300 -0.456 0.000 0.997 73 D CA 1.770 55.402 54.000 -0.614 0.000 0.840 73 D CB -0.407 39.703 40.800 -1.150 0.000 0.947 73 D HN 0.402 nan 8.370 nan 0.000 0.452 74 Q N 0.023 119.747 119.800 -0.126 0.000 2.172 74 Q HA 0.021 4.360 4.340 -0.001 0.000 0.200 74 Q C 2.129 178.095 176.000 -0.056 0.000 0.964 74 Q CA 0.727 56.620 55.803 0.150 0.000 0.855 74 Q CB -0.142 28.761 28.738 0.274 0.000 0.918 74 Q HN 0.334 nan 8.270 nan 0.000 0.444 75 I N -0.912 119.464 120.570 -0.322 0.000 2.163 75 I HA -0.329 3.840 4.170 -0.001 0.000 0.240 75 I C 2.102 178.043 176.117 -0.293 0.000 1.081 75 I CA 0.752 61.837 61.300 -0.357 0.000 1.353 75 I CB -0.357 37.316 38.000 -0.545 0.000 1.054 75 I HN 0.263 nan 8.210 nan 0.000 0.407 76 C N 0.407 119.448 119.300 -0.431 0.000 2.398 76 C HA -0.189 4.271 4.460 -0.001 0.000 0.279 76 C C 2.947 177.852 174.990 -0.143 0.000 1.250 76 C CA 1.477 60.289 59.018 -0.343 0.000 1.786 76 C CB -1.133 26.307 27.740 -0.500 0.000 2.018 76 C HN 0.503 nan 8.230 nan 0.000 0.494 77 S N -0.418 115.241 115.700 -0.068 0.000 2.562 77 S HA 0.104 4.574 4.470 -0.001 0.000 0.221 77 S C 1.261 175.907 174.600 0.076 0.000 0.975 77 S CA 0.439 58.679 58.200 0.067 0.000 0.918 77 S CB -0.049 63.293 63.200 0.236 0.000 0.772 77 S HN 0.489 nan 8.310 nan 0.000 0.531 78 I N 1.831 122.412 120.570 0.019 0.000 3.854 78 I HA 0.063 4.232 4.170 -0.001 0.000 0.312 78 I C 2.171 178.347 176.117 0.099 0.000 1.273 78 I CA 0.036 61.347 61.300 0.019 0.000 1.298 78 I CB -0.123 37.784 38.000 -0.156 0.000 1.071 78 I HN 0.304 nan 8.210 nan 0.000 0.428 79 E N 1.738 121.970 120.200 0.052 0.000 2.107 79 E HA -0.060 4.290 4.350 -0.001 0.000 0.191 79 E C -1.013 175.692 176.600 0.176 0.000 0.982 79 E CA 0.634 57.090 56.400 0.093 0.000 0.809 79 E CB -1.423 28.301 29.700 0.040 0.000 0.756 79 E HN 0.305 nan 8.360 nan 0.000 0.459 80 P HA 0.023 nan 4.420 nan 0.000 0.256 80 P C 0.125 177.438 177.300 0.022 0.000 1.335 80 P CA 0.645 63.840 63.100 0.158 0.000 0.808 80 P CB 0.140 31.895 31.700 0.091 0.000 1.305 81 K N -2.238 118.186 120.400 0.040 0.000 2.485 81 K HA 0.197 4.516 4.320 -0.001 0.000 0.200 81 K C 1.175 177.607 176.600 -0.280 0.000 1.352 81 K CA 0.465 56.672 56.287 -0.134 0.000 0.953 81 K CB 0.036 32.416 32.500 -0.201 0.000 1.387 81 K HN 0.064 nan 8.250 nan 0.000 0.512 82 F N 2.016 121.852 119.950 -0.190 0.000 2.414 82 F HA 0.137 4.663 4.527 -0.001 0.000 0.255 82 F C -1.203 174.367 175.800 -0.382 0.000 1.032 82 F CA -0.294 57.373 58.000 -0.554 0.000 1.049 82 F CB -0.888 37.768 39.000 -0.574 0.000 1.140 82 F HN -0.176 nan 8.300 nan 0.000 0.643 83 P HA 0.092 nan 4.420 nan 0.000 0.228 83 P C 0.712 178.078 177.300 0.109 0.000 1.764 83 P CA 0.253 63.378 63.100 0.042 0.000 0.929 83 P CB -0.851 30.866 31.700 0.029 0.000 1.675 84 F N 1.626 121.581 119.950 0.008 0.000 2.373 84 F HA -0.229 4.297 4.527 -0.001 0.000 0.300 84 F C 1.432 177.251 175.800 0.033 0.000 1.080 84 F CA 1.993 60.007 58.000 0.023 0.000 1.417 84 F CB 0.178 39.194 39.000 0.027 0.000 1.070 84 F HN 0.122 nan 8.300 nan 0.000 0.546 85 S N -1.851 113.922 115.700 0.122 0.000 2.590 85 S HA 0.084 4.554 4.470 -0.001 0.000 0.281 85 S C 0.121 174.758 174.600 0.061 0.000 1.068 85 S CA -0.066 58.166 58.200 0.053 0.000 1.193 85 S CB -0.392 62.871 63.200 0.105 0.000 1.040 85 S HN 0.408 nan 8.310 nan 0.000 0.544 86 E N 2.002 122.260 120.200 0.097 0.000 1.584 86 E HA -0.275 4.074 4.350 -0.001 0.000 0.331 86 E C -0.109 176.536 176.600 0.074 0.000 1.658 86 E CA 0.857 57.312 56.400 0.091 0.000 1.227 86 E CB -1.404 28.334 29.700 0.063 0.000 0.584 86 E HN 0.451 nan 8.360 nan 0.000 0.347 87 N N 2.568 121.320 118.700 0.087 0.000 2.463 87 N HA -0.027 4.712 4.740 -0.001 0.000 0.181 87 N C 0.978 176.523 175.510 0.058 0.000 1.078 87 N CA 1.421 54.511 53.050 0.066 0.000 0.902 87 N CB 0.290 38.818 38.487 0.068 0.000 0.970 87 N HN 0.618 nan 8.380 nan 0.000 0.451 88 Q N -1.319 118.522 119.800 0.068 0.000 2.451 88 Q HA 0.191 4.530 4.340 -0.001 0.000 0.216 88 Q C -0.568 175.463 176.000 0.051 0.000 0.746 88 Q CA -0.420 55.416 55.803 0.055 0.000 0.940 88 Q CB 1.055 29.828 28.738 0.060 0.000 1.311 88 Q HN 0.078 nan 8.270 nan 0.000 0.481 89 I N 2.849 123.461 120.570 0.070 0.000 2.739 89 I HA -0.259 3.910 4.170 -0.001 0.000 0.131 89 I C -0.030 176.095 176.117 0.015 0.000 0.885 89 I CA 0.876 62.208 61.300 0.054 0.000 2.776 89 I CB -0.492 37.528 38.000 0.034 0.000 0.559 89 I HN 0.489 nan 8.210 nan 0.000 0.352 90 C N 8.647 127.956 119.300 0.015 0.000 2.612 90 C HA 0.326 4.786 4.460 -0.001 0.000 0.403 90 C C 0.106 175.055 174.990 -0.067 0.000 1.056 90 C CA -0.354 58.654 59.018 -0.016 0.000 1.256 90 C CB -1.372 26.369 27.740 0.002 0.000 1.741 90 C HN 0.525 nan 8.230 nan 0.000 0.542 91 L N 5.349 126.502 121.223 -0.116 0.000 2.830 91 L HA 0.445 4.784 4.340 -0.001 0.000 0.259 91 L C -0.523 176.117 176.870 -0.384 0.000 0.943 91 L CA 0.288 54.974 54.840 -0.256 0.000 0.997 91 L CB 1.619 43.533 42.059 -0.241 0.000 1.427 91 L HN 0.467 nan 8.230 nan 0.000 0.456 92 T N 4.799 119.087 114.554 -0.445 0.000 2.879 92 T HA 0.708 5.057 4.350 -0.001 0.000 0.290 92 T C -1.055 173.440 174.700 -0.341 0.000 0.993 92 T CA -0.117 61.802 62.100 -0.301 0.000 0.975 92 T CB 0.273 69.085 68.868 -0.093 0.000 0.981 92 T HN 0.254 nan 8.240 nan 0.000 0.439 93 F N 2.686 122.753 119.950 0.194 0.000 2.421 93 F HA 0.549 5.075 4.527 -0.002 0.000 0.337 93 F C 1.020 177.002 175.800 0.303 0.000 1.105 93 F CA -0.756 57.372 58.000 0.215 0.000 1.049 93 F CB 2.081 41.290 39.000 0.348 0.000 1.139 93 F HN 0.335 nan 8.300 nan 0.000 0.479 94 T N 2.324 117.017 114.554 0.231 0.000 2.812 94 T HA 0.386 4.736 4.350 -0.001 0.000 0.282 94 T C -1.443 173.236 174.700 -0.036 0.000 0.990 94 T CA -0.615 61.597 62.100 0.186 0.000 0.960 94 T CB 0.459 69.359 68.868 0.054 0.000 0.948 94 T HN 0.432 nan 8.240 nan 0.000 0.438 95 W N 2.180 123.574 121.300 0.157 0.000 2.883 95 W HA 0.567 5.226 4.660 -0.001 0.000 0.335 95 W C -0.146 176.402 176.519 0.048 0.000 1.083 95 W CA -0.993 56.379 57.345 0.044 0.000 1.233 95 W CB 1.370 30.781 29.460 -0.082 0.000 1.412 95 W HN 0.341 nan 8.180 nan 0.000 0.490 96 K N 2.051 122.573 120.400 0.204 0.000 2.218 96 K HA 0.081 4.400 4.320 -0.001 0.000 0.276 96 K C 0.140 176.783 176.600 0.071 0.000 1.022 96 K CA -0.409 55.947 56.287 0.115 0.000 0.946 96 K CB 0.588 33.124 32.500 0.060 0.000 1.000 96 K HN 0.333 nan 8.250 nan 0.000 0.468 97 D N 1.606 122.019 120.400 0.022 0.000 2.472 97 D HA -0.054 4.586 4.640 -0.001 0.000 0.237 97 D C 0.467 176.669 176.300 -0.164 0.000 1.141 97 D CA 0.153 54.105 54.000 -0.079 0.000 0.875 97 D CB 1.191 41.985 40.800 -0.010 0.000 1.192 97 D HN 0.602 nan 8.370 nan 0.000 0.450 98 A N 3.488 126.050 122.820 -0.431 0.000 2.067 98 A HA -0.047 4.272 4.320 -0.001 0.000 0.217 98 A C 1.531 178.888 177.584 -0.378 0.000 1.156 98 A CA 0.792 52.507 52.037 -0.538 0.000 0.683 98 A CB -0.184 18.237 19.000 -0.965 0.000 0.808 98 A HN 0.659 nan 8.150 nan 0.000 0.455 99 F N -1.382 118.598 119.950 0.050 0.000 2.557 99 F HA 0.196 4.722 4.527 -0.001 0.000 0.278 99 F C 0.512 176.342 175.800 0.050 0.000 1.051 99 F CA -0.593 57.444 58.000 0.061 0.000 1.357 99 F CB 0.340 39.374 39.000 0.057 0.000 1.104 99 F HN -0.034 nan 8.300 nan 0.000 0.654 100 D N 2.553 123.075 120.400 0.204 0.000 2.344 100 D HA 0.026 4.665 4.640 -0.001 0.000 0.253 100 D C 0.947 177.307 176.300 0.099 0.000 1.255 100 D CA 0.114 54.196 54.000 0.137 0.000 0.894 100 D CB 0.953 41.816 40.800 0.106 0.000 1.067 100 D HN 0.185 nan 8.370 nan 0.000 0.492 101 K N 3.270 123.728 120.400 0.098 0.000 2.097 101 K HA -0.027 4.292 4.320 -0.001 0.000 0.206 101 K C 1.404 178.046 176.600 0.071 0.000 1.049 101 K CA 0.891 57.226 56.287 0.080 0.000 0.933 101 K CB -0.353 32.195 32.500 0.079 0.000 0.717 101 K HN 0.590 nan 8.250 nan 0.000 0.442 102 G N 0.394 109.237 108.800 0.072 0.000 2.846 102 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.225 102 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.225 102 G C -0.945 173.999 174.900 0.073 0.000 1.285 102 G CA 0.045 45.187 45.100 0.070 0.000 1.055 102 G HN 0.538 nan 8.290 nan 0.000 0.579 103 S N -0.896 114.857 115.700 0.089 0.000 2.566 103 S HA 0.568 5.037 4.470 -0.001 0.000 0.273 103 S C 0.692 175.369 174.600 0.128 0.000 1.157 103 S CA 0.014 58.280 58.200 0.110 0.000 0.938 103 S CB 1.145 64.422 63.200 0.129 0.000 1.087 103 S HN 1.070 nan 8.310 nan 0.000 0.474 104 L N 4.266 125.561 121.223 0.119 0.000 2.675 104 L HA 0.155 4.495 4.340 -0.001 0.000 0.238 104 L C 1.531 178.472 176.870 0.119 0.000 1.155 104 L CA 0.476 55.373 54.840 0.095 0.000 0.881 104 L CB -0.565 41.537 42.059 0.072 0.000 1.008 104 L HN 0.720 nan 8.230 nan 0.000 0.443 105 F N 0.746 120.706 119.950 0.016 0.000 2.416 105 F HA 0.136 4.662 4.527 -0.001 0.000 0.296 105 F C 1.607 177.414 175.800 0.013 0.000 1.099 105 F CA 0.938 58.946 58.000 0.014 0.000 1.427 105 F CB 0.416 39.424 39.000 0.014 0.000 1.079 105 F HN -0.016 nan 8.300 nan 0.000 0.536 106 G N -0.214 108.682 108.800 0.159 0.000 5.432 106 G HA2 0.424 4.383 3.960 -0.001 0.000 0.221 106 G HA3 0.424 4.383 3.960 -0.001 0.000 0.221 106 G C 0.154 175.094 174.900 0.066 0.000 0.809 106 G CA 0.164 45.310 45.100 0.076 0.000 0.700 106 G HN 0.766 nan 8.290 nan 0.000 0.367 107 G N 0.012 108.847 108.800 0.058 0.000 2.728 107 G HA2 0.219 4.178 3.960 -0.001 0.000 0.294 107 G HA3 0.219 4.178 3.960 -0.001 0.000 0.294 107 G C 0.277 175.210 174.900 0.056 0.000 1.342 107 G CA 0.092 45.219 45.100 0.045 0.000 0.866 107 G HN 1.410 nan 8.290 nan 0.000 0.534 108 S N -2.009 113.719 115.700 0.046 0.000 2.606 108 S HA 0.520 4.989 4.470 -0.001 0.000 0.257 108 S C 0.612 175.244 174.600 0.053 0.000 1.327 108 S CA 0.254 58.484 58.200 0.050 0.000 0.984 108 S CB 0.778 64.004 63.200 0.042 0.000 0.941 108 S HN 1.596 nan 8.310 nan 0.000 0.576 109 V N 3.204 123.152 119.914 0.056 0.000 2.350 109 V HA 0.507 4.626 4.120 -0.001 0.000 0.276 109 V C -0.230 175.903 176.094 0.066 0.000 1.028 109 V CA -0.486 61.848 62.300 0.058 0.000 0.860 109 V CB 0.606 32.464 31.823 0.058 0.000 0.990 109 V HN 0.833 nan 8.190 nan 0.000 0.453 110 K N 4.517 124.961 120.400 0.072 0.000 2.444 110 K HA 0.883 5.202 4.320 -0.001 0.000 0.252 110 K C -1.612 175.056 176.600 0.112 0.000 0.993 110 K CA -1.033 55.314 56.287 0.100 0.000 0.847 110 K CB 2.700 35.247 32.500 0.079 0.000 1.340 110 K HN 0.391 nan 8.250 nan 0.000 0.446 111 L N 0.836 122.167 121.223 0.180 0.000 2.580 111 L HA 0.599 4.938 4.340 -0.001 0.000 0.266 111 L C -1.827 175.179 176.870 0.227 0.000 0.955 111 L CA -0.285 54.641 54.840 0.143 0.000 0.886 111 L CB 1.815 43.924 42.059 0.084 0.000 1.263 111 L HN 0.818 nan 8.230 nan 0.000 0.406 112 A N 5.039 127.929 122.820 0.117 0.000 2.288 112 A HA 0.881 5.200 4.320 -0.001 0.000 0.320 112 A C -1.528 176.093 177.584 0.062 0.000 1.217 112 A CA -0.367 51.770 52.037 0.165 0.000 0.840 112 A CB 0.837 19.896 19.000 0.098 0.000 1.179 112 A HN 0.554 nan 8.150 nan 0.000 0.504 113 L N 1.256 122.577 121.223 0.163 0.000 2.472 113 L HA 0.622 4.961 4.340 -0.001 0.000 0.260 113 L C 0.371 177.387 176.870 0.242 0.000 0.963 113 L CA -0.379 54.509 54.840 0.080 0.000 0.829 113 L CB 1.834 43.792 42.059 -0.169 0.000 1.348 113 L HN 0.807 nan 8.230 nan 0.000 0.408 114 A N 1.754 124.652 122.820 0.130 0.000 3.126 114 A HA 0.619 4.939 4.320 -0.001 0.000 0.268 114 A C 0.106 177.802 177.584 0.187 0.000 1.605 114 A CA 0.101 52.205 52.037 0.113 0.000 1.305 114 A CB -0.312 18.706 19.000 0.031 0.000 1.160 114 A HN 0.536 nan 8.150 nan 0.000 0.609 115 S N 0.833 116.752 115.700 0.365 0.000 2.566 115 S HA 0.435 4.904 4.470 -0.001 0.000 0.273 115 S C 0.095 174.893 174.600 0.331 0.000 1.157 115 S CA -0.507 57.866 58.200 0.287 0.000 0.938 115 S CB 0.903 64.223 63.200 0.199 0.000 1.087 115 S HN 0.316 nan 8.310 nan 0.000 0.474 116 L N 5.047 126.381 121.223 0.184 0.000 2.313 116 L HA 0.322 4.662 4.340 -0.001 0.000 0.214 116 L C 2.326 179.176 176.870 -0.033 0.000 1.119 116 L CA 2.224 57.085 54.840 0.034 0.000 0.809 116 L CB -0.945 41.121 42.059 0.012 0.000 0.933 116 L HN 0.946 nan 8.230 nan 0.000 0.449 117 G N -1.733 107.087 108.800 0.035 0.000 2.402 117 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.216 117 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.216 117 G C 1.579 176.521 174.900 0.069 0.000 1.162 117 G CA 0.812 45.932 45.100 0.033 0.000 0.777 117 G HN 0.398 nan 8.290 nan 0.000 0.539 118 Y N 1.717 121.994 120.300 -0.037 0.000 2.133 118 Y HA -0.087 4.463 4.550 -0.001 0.000 0.287 118 Y C 2.706 178.502 175.900 -0.173 0.000 1.134 118 Y CA 1.798 59.861 58.100 -0.060 0.000 1.133 118 Y CB -0.645 37.842 38.460 0.045 0.000 0.987 118 Y HN 0.337 nan 8.280 nan 0.000 0.502 119 E N 1.021 121.061 120.200 -0.268 0.000 2.049 119 E HA -0.271 4.079 4.350 -0.001 0.000 0.198 119 E C 2.116 178.478 176.600 -0.397 0.000 1.007 119 E CA 2.630 58.720 56.400 -0.516 0.000 0.809 119 E CB -0.451 28.660 29.700 -0.980 0.000 0.749 119 E HN 0.624 nan 8.360 nan 0.000 0.450 120 K N -0.472 119.779 120.400 -0.247 0.000 2.283 120 K HA 0.036 4.355 4.320 -0.001 0.000 0.202 120 K C 2.225 178.842 176.600 0.029 0.000 1.048 120 K CA 1.355 57.596 56.287 -0.076 0.000 0.948 120 K CB -0.100 32.337 32.500 -0.105 0.000 0.742 120 K HN -0.054 nan 8.250 nan 0.000 0.458 121 S N 0.857 116.500 115.700 -0.095 0.000 2.368 121 S HA -0.109 4.360 4.470 -0.001 0.000 0.225 121 S C 1.995 176.451 174.600 -0.240 0.000 1.030 121 S CA 1.279 59.423 58.200 -0.094 0.000 0.999 121 S CB -0.312 62.854 63.200 -0.055 0.000 0.844 121 S HN 0.499 nan 8.310 nan 0.000 0.459 122 C N 0.569 119.512 119.300 -0.595 0.000 2.467 122 C HA 0.131 4.591 4.460 -0.001 0.000 0.279 122 C C 2.567 177.156 174.990 -0.668 0.000 1.347 122 C CA -0.052 58.399 59.018 -0.945 0.000 1.748 122 C CB -1.139 25.247 27.740 -2.257 0.000 1.977 122 C HN 0.379 nan 8.230 nan 0.000 0.501 123 V N 0.894 120.552 119.914 -0.426 0.000 2.307 123 V HA -0.164 3.956 4.120 -0.001 0.000 0.245 123 V C 2.387 178.440 176.094 -0.068 0.000 1.045 123 V CA 1.751 64.008 62.300 -0.071 0.000 1.024 123 V CB -0.643 31.260 31.823 0.133 0.000 0.651 123 V HN 0.468 nan 8.190 nan 0.000 0.449 124 L N -0.371 120.752 121.223 -0.168 0.000 2.083 124 L HA -0.133 4.206 4.340 -0.001 0.000 0.209 124 L C 2.145 178.871 176.870 -0.240 0.000 1.083 124 L CA 1.882 56.497 54.840 -0.375 0.000 0.752 124 L CB -0.866 40.870 42.059 -0.539 0.000 0.899 124 L HN 0.356 nan 8.230 nan 0.000 0.433 125 F N 0.487 120.291 119.950 -0.243 0.000 2.091 125 F HA -0.294 4.232 4.527 -0.002 0.000 0.299 125 F C 2.264 177.991 175.800 -0.123 0.000 1.103 125 F CA 2.305 60.227 58.000 -0.130 0.000 1.228 125 F CB -0.378 38.571 39.000 -0.086 0.000 0.984 125 F HN 0.266 nan 8.300 nan 0.000 0.477 126 N N -0.745 118.046 118.700 0.152 0.000 2.309 126 N HA -0.182 4.557 4.740 -0.001 0.000 0.182 126 N C 1.777 177.279 175.510 -0.014 0.000 1.018 126 N CA 1.121 54.248 53.050 0.127 0.000 0.876 126 N CB -0.275 38.327 38.487 0.192 0.000 0.972 126 N HN 0.331 nan 8.380 nan 0.000 0.434 127 C N 0.645 119.908 119.300 -0.062 0.000 2.440 127 C HA 0.002 4.462 4.460 -0.001 0.000 0.278 127 C C 2.936 177.909 174.990 -0.029 0.000 1.295 127 C CA 0.474 59.479 59.018 -0.022 0.000 1.738 127 C CB -1.071 26.697 27.740 0.046 0.000 1.987 127 C HN 0.470 nan 8.230 nan 0.000 0.492 128 A N 0.760 123.384 122.820 -0.326 0.000 1.855 128 A HA 0.121 4.441 4.320 -0.001 0.000 0.215 128 A C 2.395 179.715 177.584 -0.439 0.000 1.191 128 A CA 1.954 53.578 52.037 -0.688 0.000 0.613 128 A CB -1.041 16.883 19.000 -1.794 0.000 0.829 128 A HN 0.536 nan 8.150 nan 0.000 0.442 129 A N -0.672 121.947 122.820 -0.335 0.000 1.933 129 A HA -0.046 4.273 4.320 -0.001 0.000 0.218 129 A C 2.143 179.715 177.584 -0.018 0.000 1.175 129 A CA 1.781 53.781 52.037 -0.061 0.000 0.628 129 A CB -0.582 18.431 19.000 0.022 0.000 0.814 129 A HN 0.663 nan 8.150 nan 0.000 0.444 130 L N -0.470 120.722 121.223 -0.052 0.000 2.109 130 L HA 0.043 4.382 4.340 -0.001 0.000 0.207 130 L C 2.657 179.435 176.870 -0.152 0.000 1.086 130 L CA 1.910 56.711 54.840 -0.065 0.000 0.760 130 L CB -0.741 41.280 42.059 -0.064 0.000 0.910 130 L HN 0.334 nan 8.230 nan 0.000 0.437 131 A N -0.616 122.082 122.820 -0.203 0.000 1.883 131 A HA -0.269 4.050 4.320 -0.001 0.000 0.217 131 A C 2.515 179.972 177.584 -0.212 0.000 1.186 131 A CA 2.376 54.213 52.037 -0.333 0.000 0.624 131 A CB -1.291 17.642 19.000 -0.112 0.000 0.822 131 A HN 0.659 nan 8.150 nan 0.000 0.444 132 S N -0.565 115.102 115.700 -0.056 0.000 2.399 132 S HA -0.254 4.215 4.470 -0.001 0.000 0.231 132 S C 1.949 176.560 174.600 0.017 0.000 1.022 132 S CA 1.521 59.753 58.200 0.054 0.000 0.983 132 S CB -0.541 62.806 63.200 0.245 0.000 0.803 132 S HN 0.693 nan 8.310 nan 0.000 0.480 133 Q N 0.603 120.403 119.800 -0.000 0.000 2.049 133 Q HA 0.086 4.425 4.340 -0.001 0.000 0.198 133 Q C 2.299 178.273 176.000 -0.043 0.000 0.971 133 Q CA 1.557 57.370 55.803 0.016 0.000 0.833 133 Q CB -0.379 28.375 28.738 0.028 0.000 0.896 133 Q HN 0.601 nan 8.270 nan 0.000 0.434 134 I N 0.860 121.361 120.570 -0.115 0.000 2.179 134 I HA -0.305 3.864 4.170 -0.001 0.000 0.242 134 I C 2.462 178.494 176.117 -0.143 0.000 1.088 134 I CA 1.037 62.261 61.300 -0.126 0.000 1.357 134 I CB -0.439 37.431 38.000 -0.216 0.000 1.051 134 I HN 0.158 nan 8.210 nan 0.000 0.409 135 A N 0.836 123.504 122.820 -0.252 0.000 1.851 135 A HA -0.259 4.060 4.320 -0.001 0.000 0.216 135 A C 2.552 179.892 177.584 -0.407 0.000 1.195 135 A CA 2.252 53.984 52.037 -0.507 0.000 0.622 135 A CB -1.186 17.089 19.000 -1.209 0.000 0.831 135 A HN 0.436 nan 8.150 nan 0.000 0.444 136 A N -0.849 121.855 122.820 -0.193 0.000 1.986 136 A HA -0.174 4.146 4.320 -0.001 0.000 0.220 136 A C 1.821 179.393 177.584 -0.020 0.000 1.171 136 A CA 1.722 53.763 52.037 0.007 0.000 0.640 136 A CB -0.443 18.674 19.000 0.196 0.000 0.811 136 A HN 0.524 nan 8.150 nan 0.000 0.451 137 E N 0.268 120.445 120.200 -0.039 0.000 2.478 137 E HA -0.039 4.310 4.350 -0.001 0.000 0.198 137 E C 0.208 176.781 176.600 -0.045 0.000 1.046 137 E CA 0.281 56.670 56.400 -0.017 0.000 0.870 137 E CB -0.018 29.675 29.700 -0.012 0.000 0.818 137 E HN 0.634 nan 8.360 nan 0.000 0.527 138 Q N 0.498 120.240 119.800 -0.097 0.000 2.306 138 Q HA 0.148 4.487 4.340 -0.001 0.000 0.241 138 Q C 0.106 176.057 176.000 -0.082 0.000 0.948 138 Q CA -0.175 55.566 55.803 -0.104 0.000 0.886 138 Q CB 0.778 29.426 28.738 -0.150 0.000 1.227 138 Q HN 0.103 nan 8.270 nan 0.000 0.457 139 N N 2.066 120.727 118.700 -0.064 0.000 2.401 139 N HA 0.019 4.759 4.740 -0.001 0.000 0.255 139 N C 0.235 175.715 175.510 -0.050 0.000 1.110 139 N CA -0.380 52.646 53.050 -0.040 0.000 0.949 139 N CB 0.499 38.968 38.487 -0.031 0.000 1.110 139 N HN 0.257 nan 8.380 nan 0.000 0.490 140 L N 2.697 123.901 121.223 -0.033 0.000 2.446 140 L HA 0.002 4.341 4.340 -0.001 0.000 0.219 140 L C 1.156 178.015 176.870 -0.018 0.000 1.116 140 L CA 0.956 55.776 54.840 -0.033 0.000 0.844 140 L CB -0.946 41.112 42.059 -0.002 0.000 0.970 140 L HN 0.666 nan 8.230 nan 0.000 0.457 141 D N -0.379 120.016 120.400 -0.008 0.000 2.690 141 D HA 0.045 4.684 4.640 -0.001 0.000 0.236 141 D C 0.092 176.381 176.300 -0.018 0.000 1.218 141 D CA -0.063 53.931 54.000 -0.010 0.000 0.829 141 D CB -0.456 40.344 40.800 0.000 0.000 1.009 141 D HN 0.327 nan 8.370 nan 0.000 0.482 142 N N -0.589 118.094 118.700 -0.029 0.000 2.406 142 N HA 0.093 4.832 4.740 -0.001 0.000 0.283 142 N C -0.281 175.203 175.510 -0.043 0.000 1.074 142 N CA -0.555 52.476 53.050 -0.032 0.000 0.916 142 N CB 2.124 40.592 38.487 -0.033 0.000 1.639 142 N HN -0.254 nan 8.380 nan 0.000 0.485 143 D N 1.006 121.383 120.400 -0.038 0.000 2.178 143 D HA -0.102 4.537 4.640 -0.001 0.000 0.201 143 D C 0.944 177.211 176.300 -0.055 0.000 0.980 143 D CA 1.141 55.116 54.000 -0.041 0.000 0.842 143 D CB 0.396 41.180 40.800 -0.028 0.000 0.948 143 D HN 0.617 nan 8.370 nan 0.000 0.472 144 E N -0.704 119.461 120.200 -0.058 0.000 2.371 144 E HA -0.008 4.341 4.350 -0.001 0.000 0.194 144 E C 1.919 178.462 176.600 -0.095 0.000 1.012 144 E CA 0.546 56.903 56.400 -0.071 0.000 0.860 144 E CB 0.059 29.721 29.700 -0.063 0.000 0.811 144 E HN 0.384 nan 8.360 nan 0.000 0.502 145 G N 1.268 110.013 108.800 -0.091 0.000 2.404 145 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.214 145 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.214 145 G C 1.510 176.327 174.900 -0.138 0.000 1.189 145 G CA 0.143 45.178 45.100 -0.108 0.000 0.789 145 G HN 0.156 nan 8.290 nan 0.000 0.533 146 L N 0.635 121.782 121.223 -0.126 0.000 2.021 146 L HA -0.085 4.254 4.340 -0.001 0.000 0.215 146 L C 2.736 179.479 176.870 -0.211 0.000 1.074 146 L CA 1.567 56.311 54.840 -0.159 0.000 0.760 146 L CB -0.701 41.283 42.059 -0.125 0.000 0.889 146 L HN 0.088 nan 8.230 nan 0.000 0.433 147 K N -0.539 119.762 120.400 -0.165 0.000 2.103 147 K HA 0.012 4.331 4.320 -0.001 0.000 0.204 147 K C 2.203 178.681 176.600 -0.203 0.000 1.052 147 K CA 0.978 57.166 56.287 -0.164 0.000 0.945 147 K CB -0.328 32.116 32.500 -0.094 0.000 0.722 147 K HN 0.292 nan 8.250 nan 0.000 0.443 148 I N 0.452 120.894 120.570 -0.214 0.000 2.252 148 I HA -0.239 3.931 4.170 -0.001 0.000 0.245 148 I C 2.194 178.118 176.117 -0.322 0.000 1.102 148 I CA 1.081 62.206 61.300 -0.293 0.000 1.385 148 I CB -0.215 37.653 38.000 -0.219 0.000 1.064 148 I HN 0.018 nan 8.210 nan 0.000 0.414 149 A N 0.544 123.201 122.820 -0.271 0.000 1.930 149 A HA -0.121 4.198 4.320 -0.001 0.000 0.217 149 A C 2.485 179.924 177.584 -0.242 0.000 1.175 149 A CA 1.763 53.595 52.037 -0.342 0.000 0.627 149 A CB -0.717 18.099 19.000 -0.306 0.000 0.815 149 A HN 0.424 nan 8.150 nan 0.000 0.443 150 A N -0.174 122.520 122.820 -0.209 0.000 1.897 150 A HA -0.094 4.225 4.320 -0.001 0.000 0.215 150 A C 2.138 179.703 177.584 -0.032 0.000 1.181 150 A CA 1.747 53.686 52.037 -0.163 0.000 0.620 150 A CB -0.445 18.181 19.000 -0.624 0.000 0.821 150 A HN 0.505 nan 8.150 nan 0.000 0.443 151 K N -1.076 119.257 120.400 -0.111 0.000 2.044 151 K HA -0.262 4.058 4.320 -0.001 0.000 0.210 151 K C 1.911 178.492 176.600 -0.032 0.000 1.049 151 K CA 1.878 58.108 56.287 -0.094 0.000 0.927 151 K CB -0.347 32.012 32.500 -0.233 0.000 0.713 151 K HN 0.579 nan 8.250 nan 0.000 0.443 152 H N -0.839 118.181 119.070 -0.084 0.000 2.403 152 H HA -0.043 4.512 4.556 -0.002 0.000 0.298 152 H C 1.942 177.277 175.328 0.011 0.000 1.059 152 H CA 1.239 57.238 56.048 -0.080 0.000 1.363 152 H CB -0.491 29.134 29.762 -0.228 0.000 1.410 152 H HN 0.335 nan 8.280 nan 0.000 0.528 153 Y N 1.390 121.768 120.300 0.129 0.000 2.165 153 Y HA -0.249 4.301 4.550 -0.000 0.000 0.286 153 Y C 2.761 178.696 175.900 0.058 0.000 1.155 153 Y CA 0.968 59.114 58.100 0.077 0.000 1.164 153 Y CB 0.060 38.543 38.460 0.038 0.000 0.978 153 Y HN 0.224 nan 8.280 nan 0.000 0.513 154 Q N -0.926 119.010 119.800 0.227 0.000 2.167 154 Q HA -0.195 4.145 4.340 -0.001 0.000 0.202 154 Q C 1.985 178.039 176.000 0.091 0.000 0.970 154 Q CA 1.485 57.367 55.803 0.132 0.000 0.855 154 Q CB -0.283 28.537 28.738 0.138 0.000 0.911 154 Q HN 0.524 nan 8.270 nan 0.000 0.438 155 F N 0.972 120.926 119.950 0.007 0.000 2.113 155 F HA -0.123 4.404 4.527 -0.000 0.000 0.297 155 F C 2.085 177.809 175.800 -0.126 0.000 1.103 155 F CA 1.356 59.325 58.000 -0.052 0.000 1.248 155 F CB -0.334 38.648 39.000 -0.030 0.000 0.999 155 F HN -0.020 nan 8.300 nan 0.000 0.475 156 A N -0.806 121.945 122.820 -0.115 0.000 1.930 156 A HA -0.160 4.159 4.320 -0.001 0.000 0.217 156 A C 2.358 179.733 177.584 -0.347 0.000 1.175 156 A CA 1.771 53.582 52.037 -0.377 0.000 0.627 156 A CB -1.426 17.522 19.000 -0.087 0.000 0.815 156 A HN 0.476 nan 8.150 nan 0.000 0.443 157 S N -0.470 115.187 115.700 -0.071 0.000 2.356 157 S HA -0.054 4.415 4.470 -0.001 0.000 0.223 157 S C 2.056 176.593 174.600 -0.104 0.000 1.032 157 S CA 1.816 60.015 58.200 -0.001 0.000 1.005 157 S CB -0.702 62.489 63.200 -0.016 0.000 0.867 157 S HN 0.685 nan 8.310 nan 0.000 0.449 158 G N 0.227 108.903 108.800 -0.206 0.000 2.448 158 G HA2 0.058 4.018 3.960 -0.001 0.000 0.219 158 G HA3 0.058 4.018 3.960 -0.001 0.000 0.219 158 G C 1.541 176.255 174.900 -0.310 0.000 1.127 158 G CA 0.895 45.866 45.100 -0.216 0.000 0.766 158 G HN 0.682 nan 8.290 nan 0.000 0.552 159 A N 0.198 122.663 122.820 -0.592 0.000 1.935 159 A HA 0.335 4.654 4.320 -0.001 0.000 0.214 159 A C 2.117 179.492 177.584 -0.349 0.000 1.178 159 A CA 0.577 52.213 52.037 -0.669 0.000 0.640 159 A CB -0.377 17.914 19.000 -1.181 0.000 0.825 159 A HN 0.317 nan 8.150 nan 0.000 0.447 160 F N -0.628 119.172 119.950 -0.250 0.000 2.102 160 F HA -0.186 4.340 4.527 -0.001 0.000 0.298 160 F C 2.153 177.906 175.800 -0.079 0.000 1.105 160 F CA 1.128 59.040 58.000 -0.145 0.000 1.239 160 F CB -0.193 38.724 39.000 -0.138 0.000 0.991 160 F HN 0.270 nan 8.300 nan 0.000 0.474 161 L N -0.149 121.135 121.223 0.103 0.000 2.131 161 L HA -0.247 4.093 4.340 -0.001 0.000 0.210 161 L C 2.248 179.143 176.870 0.041 0.000 1.092 161 L CA 1.826 56.696 54.840 0.050 0.000 0.759 161 L CB -0.865 41.203 42.059 0.014 0.000 0.903 161 L HN 0.117 nan 8.230 nan 0.000 0.435 162 H N -0.814 118.216 119.070 -0.065 0.000 2.387 162 H HA -0.104 4.451 4.556 -0.001 0.000 0.299 162 H C 2.091 177.405 175.328 -0.024 0.000 1.090 162 H CA 2.237 58.248 56.048 -0.061 0.000 1.332 162 H CB -0.028 29.666 29.762 -0.114 0.000 1.386 162 H HN 0.418 nan 8.280 nan 0.000 0.516 163 I N 0.227 120.830 120.570 0.055 0.000 2.252 163 I HA -0.232 3.938 4.170 -0.001 0.000 0.245 163 I C 2.569 178.694 176.117 0.013 0.000 1.102 163 I CA 1.322 62.648 61.300 0.044 0.000 1.385 163 I CB -0.342 37.739 38.000 0.135 0.000 1.064 163 I HN 0.260 nan 8.210 nan 0.000 0.414 164 K N 1.190 121.609 120.400 0.032 0.000 2.044 164 K HA -0.239 4.080 4.320 -0.001 0.000 0.210 164 K C 1.901 178.483 176.600 -0.031 0.000 1.049 164 K CA 1.695 57.989 56.287 0.012 0.000 0.927 164 K CB 0.010 32.521 32.500 0.017 0.000 0.713 164 K HN 0.186 nan 8.250 nan 0.000 0.443 165 E N -0.379 119.777 120.200 -0.073 0.000 2.274 165 E HA -0.084 4.265 4.350 -0.001 0.000 0.194 165 E C 1.529 178.057 176.600 -0.120 0.000 0.996 165 E CA 1.010 57.352 56.400 -0.097 0.000 0.840 165 E CB 0.158 29.785 29.700 -0.122 0.000 0.772 165 E HN 0.322 nan 8.360 nan 0.000 0.491 166 T N -0.499 113.965 114.554 -0.149 0.000 2.959 166 T HA 0.063 4.412 4.350 -0.001 0.000 0.254 166 T C 1.759 176.422 174.700 -0.063 0.000 1.003 166 T CA 0.432 62.445 62.100 -0.145 0.000 0.950 166 T CB 0.283 68.984 68.868 -0.278 0.000 1.090 166 T HN -0.064 nan 8.240 nan 0.000 0.503 167 V N 2.047 121.942 119.914 -0.032 0.000 2.324 167 V HA -0.163 3.956 4.120 -0.001 0.000 0.250 167 V C 2.425 178.520 176.094 0.002 0.000 1.060 167 V CA 1.711 64.013 62.300 0.004 0.000 1.042 167 V CB -1.016 30.822 31.823 0.023 0.000 0.650 167 V HN 0.428 nan 8.190 nan 0.000 0.450 168 L N -0.106 121.110 121.223 -0.011 0.000 2.023 168 L HA -0.086 4.253 4.340 -0.001 0.000 0.205 168 L C 2.774 179.635 176.870 -0.016 0.000 1.073 168 L CA 1.713 56.546 54.840 -0.012 0.000 0.745 168 L CB -0.804 41.247 42.059 -0.014 0.000 0.900 168 L HN 0.255 nan 8.230 nan 0.000 0.435 169 S N -0.097 115.590 115.700 -0.023 0.000 2.400 169 S HA -0.185 4.285 4.470 -0.001 0.000 0.232 169 S C 2.057 176.644 174.600 -0.021 0.000 1.025 169 S CA 1.270 59.455 58.200 -0.025 0.000 0.993 169 S CB -0.216 62.965 63.200 -0.031 0.000 0.808 169 S HN 0.482 nan 8.310 nan 0.000 0.478 170 A N -0.210 122.602 122.820 -0.013 0.000 2.066 170 A HA 0.220 4.539 4.320 -0.001 0.000 0.218 170 A C 0.714 178.307 177.584 0.015 0.000 1.157 170 A CA 0.795 52.832 52.037 0.001 0.000 0.670 170 A CB -0.064 18.944 19.000 0.013 0.000 0.804 170 A HN 0.362 nan 8.150 nan 0.000 0.453 171 L N -2.391 118.837 121.223 0.008 0.000 2.313 171 L HA 0.417 4.756 4.340 -0.001 0.000 0.268 171 L C 1.690 178.548 176.870 -0.020 0.000 1.010 171 L CA 0.539 55.381 54.840 0.003 0.000 0.814 171 L CB 1.619 43.675 42.059 -0.004 0.000 1.304 171 L HN 0.132 nan 8.230 nan 0.000 0.441 172 S N 0.174 115.852 115.700 -0.036 0.000 2.388 172 S HA 0.208 4.678 4.470 -0.001 0.000 0.223 172 S C 1.037 175.608 174.600 -0.047 0.000 1.034 172 S CA 0.512 58.689 58.200 -0.039 0.000 0.963 172 S CB 0.163 63.339 63.200 -0.040 0.000 0.827 172 S HN 0.456 nan 8.310 nan 0.000 0.481 173 R N 0.880 121.338 120.500 -0.070 0.000 2.943 173 R HA 0.434 4.774 4.340 -0.001 0.000 0.246 173 R C -0.690 175.578 176.300 -0.052 0.000 1.201 173 R CA -0.728 55.334 56.100 -0.063 0.000 1.056 173 R CB 0.218 30.468 30.300 -0.084 0.000 1.243 173 R HN 0.352 nan 8.270 nan 0.000 0.498 174 E N 2.932 123.108 120.200 -0.040 0.000 2.351 174 E HA 0.091 4.440 4.350 -0.001 0.000 0.266 174 E C -1.797 174.783 176.600 -0.033 0.000 1.031 174 E CA -1.303 55.081 56.400 -0.026 0.000 0.911 174 E CB 0.590 30.281 29.700 -0.017 0.000 0.986 174 E HN 0.156 nan 8.360 nan 0.000 0.446 175 P HA 0.006 nan 4.420 nan 0.000 0.274 175 P C -0.521 176.785 177.300 0.010 0.000 1.260 175 P CA -0.456 62.639 63.100 -0.007 0.000 0.793 175 P CB 0.299 32.013 31.700 0.024 0.000 1.048 176 T N -2.554 112.020 114.554 0.032 0.000 2.856 176 T HA 0.090 4.440 4.350 -0.001 0.000 0.306 176 T C 1.562 176.282 174.700 0.033 0.000 1.062 176 T CA -0.656 61.465 62.100 0.035 0.000 1.083 176 T CB -0.185 68.710 68.868 0.044 0.000 0.984 176 T HN 0.124 nan 8.240 nan 0.000 0.542 177 V N 1.826 121.771 119.914 0.051 0.000 2.407 177 V HA -0.168 3.952 4.120 -0.001 0.000 0.248 177 V C 2.714 178.878 176.094 0.117 0.000 1.055 177 V CA 1.987 64.333 62.300 0.077 0.000 1.049 177 V CB -1.084 30.793 31.823 0.090 0.000 0.662 177 V HN 1.052 nan 8.190 nan 0.000 0.455 178 D N 2.042 122.508 120.400 0.109 0.000 2.182 178 D HA -0.231 4.408 4.640 -0.001 0.000 0.201 178 D C 1.709 178.072 176.300 0.104 0.000 0.986 178 D CA 2.098 56.189 54.000 0.153 0.000 0.847 178 D CB -0.444 40.170 40.800 -0.311 0.000 0.942 178 D HN 0.661 nan 8.370 nan 0.000 0.467 179 I N -1.512 119.054 120.570 -0.008 0.000 3.928 179 I HA 0.207 4.376 4.170 -0.001 0.000 0.335 179 I C 0.357 176.525 176.117 0.084 0.000 1.325 179 I CA -0.650 60.687 61.300 0.062 0.000 1.107 179 I CB 0.016 38.001 38.000 -0.024 0.000 1.014 179 I HN -0.114 nan 8.210 nan 0.000 0.400 180 S N 1.433 117.176 115.700 0.072 0.000 2.576 180 S HA 0.317 4.786 4.470 -0.001 0.000 0.276 180 S C -1.450 173.182 174.600 0.054 0.000 1.339 180 S CA -0.852 57.380 58.200 0.053 0.000 1.039 180 S CB 0.649 63.875 63.200 0.044 0.000 0.902 180 S HN -0.003 nan 8.310 nan 0.000 0.516 181 P HA -0.187 nan 4.420 nan 0.000 0.217 181 P C 1.067 178.379 177.300 0.020 0.000 1.151 181 P CA 1.803 64.919 63.100 0.026 0.000 0.849 181 P CB -0.073 31.633 31.700 0.009 0.000 0.787 182 D N -1.342 119.069 120.400 0.018 0.000 2.117 182 D HA -0.126 4.513 4.640 -0.001 0.000 0.198 182 D C 1.563 177.864 176.300 0.000 0.000 0.982 182 D CA 1.774 55.778 54.000 0.008 0.000 0.828 182 D CB -0.936 39.869 40.800 0.009 0.000 0.967 182 D HN 0.029 nan 8.370 nan 0.000 0.464 183 T N -0.510 114.055 114.554 0.019 0.000 2.737 183 T HA -0.070 4.279 4.350 -0.001 0.000 0.265 183 T C 2.046 176.728 174.700 -0.031 0.000 1.038 183 T CA 1.059 63.164 62.100 0.008 0.000 1.144 183 T CB -0.467 68.462 68.868 0.101 0.000 0.866 183 T HN 0.012 nan 8.240 nan 0.000 0.434 184 V N 1.267 121.191 119.914 0.016 0.000 2.667 184 V HA 0.005 4.124 4.120 -0.001 0.000 0.252 184 V C 2.692 178.755 176.094 -0.051 0.000 1.065 184 V CA 1.669 63.951 62.300 -0.030 0.000 1.083 184 V CB -1.016 30.896 31.823 0.148 0.000 0.692 184 V HN 0.606 nan 8.190 nan 0.000 0.468 185 G N -0.509 108.278 108.800 -0.021 0.000 2.459 185 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.217 185 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.217 185 G C 1.680 176.543 174.900 -0.061 0.000 1.183 185 G CA 1.598 46.682 45.100 -0.027 0.000 0.776 185 G HN 0.444 nan 8.290 nan 0.000 0.552 186 T N 1.499 116.008 114.554 -0.075 0.000 2.652 186 T HA -0.093 4.256 4.350 -0.001 0.000 0.267 186 T C 2.433 177.044 174.700 -0.148 0.000 1.039 186 T CA 1.169 63.213 62.100 -0.093 0.000 1.153 186 T CB -0.314 68.504 68.868 -0.084 0.000 0.863 186 T HN 0.143 nan 8.240 nan 0.000 0.428 187 L N 0.775 121.844 121.223 -0.256 0.000 2.079 187 L HA -0.143 4.196 4.340 -0.001 0.000 0.210 187 L C 2.869 179.595 176.870 -0.241 0.000 1.081 187 L CA 1.000 55.576 54.840 -0.439 0.000 0.752 187 L CB -0.632 40.767 42.059 -1.101 0.000 0.896 187 L HN 0.280 nan 8.230 nan 0.000 0.433 188 S N -0.034 115.597 115.700 -0.115 0.000 2.359 188 S HA -0.187 4.282 4.470 -0.001 0.000 0.224 188 S C 1.954 176.523 174.600 -0.051 0.000 1.035 188 S CA 1.260 59.485 58.200 0.041 0.000 1.018 188 S CB -0.120 63.100 63.200 0.034 0.000 0.876 188 S HN 0.336 nan 8.310 nan 0.000 0.448 189 L N 0.709 121.870 121.223 -0.104 0.000 2.072 189 L HA -0.019 4.320 4.340 -0.001 0.000 0.205 189 L C 2.166 178.912 176.870 -0.207 0.000 1.079 189 L CA 1.208 55.949 54.840 -0.165 0.000 0.752 189 L CB -0.397 41.593 42.059 -0.116 0.000 0.906 189 L HN 0.398 nan 8.230 nan 0.000 0.436 190 I N -0.592 119.891 120.570 -0.145 0.000 2.118 190 I HA -0.391 3.778 4.170 -0.001 0.000 0.241 190 I C 2.610 178.621 176.117 -0.177 0.000 1.070 190 I CA 1.309 62.525 61.300 -0.140 0.000 1.327 190 I CB -0.338 37.628 38.000 -0.056 0.000 1.034 190 I HN 0.297 nan 8.210 nan 0.000 0.405 191 M N -0.231 119.327 119.600 -0.070 0.000 2.108 191 M HA -0.205 4.275 4.480 -0.001 0.000 0.261 191 M C 2.413 178.619 176.300 -0.157 0.000 1.066 191 M CA 1.766 57.048 55.300 -0.030 0.000 1.107 191 M CB -1.374 31.343 32.600 0.195 0.000 1.356 191 M HN 0.253 nan 8.290 nan 0.000 0.406 192 L N 0.469 121.564 121.223 -0.214 0.000 2.093 192 L HA -0.046 4.293 4.340 -0.001 0.000 0.208 192 L C 2.533 179.123 176.870 -0.465 0.000 1.085 192 L CA 1.821 56.459 54.840 -0.336 0.000 0.755 192 L CB -0.908 40.857 42.059 -0.489 0.000 0.904 192 L HN 0.259 nan 8.230 nan 0.000 0.435 193 A N -1.111 121.378 122.820 -0.551 0.000 1.883 193 A HA -0.294 4.025 4.320 -0.001 0.000 0.217 193 A C 2.195 179.448 177.584 -0.551 0.000 1.186 193 A CA 2.045 53.667 52.037 -0.691 0.000 0.624 193 A CB -0.626 17.605 19.000 -1.282 0.000 0.822 193 A HN 0.625 nan 8.150 nan 0.000 0.444 194 Q N -0.843 118.684 119.800 -0.455 0.000 2.119 194 Q HA -0.066 4.273 4.340 -0.001 0.000 0.201 194 Q C 2.444 178.302 176.000 -0.237 0.000 0.972 194 Q CA 1.112 56.743 55.803 -0.287 0.000 0.847 194 Q CB -0.393 27.969 28.738 -0.626 0.000 0.903 194 Q HN 0.696 nan 8.270 nan 0.000 0.433 195 A N 1.189 123.884 122.820 -0.210 0.000 1.883 195 A HA -0.318 4.001 4.320 -0.001 0.000 0.217 195 A C 2.060 179.747 177.584 0.173 0.000 1.186 195 A CA 1.969 54.054 52.037 0.080 0.000 0.624 195 A CB -0.649 18.434 19.000 0.138 0.000 0.822 195 A HN 0.335 nan 8.150 nan 0.000 0.444 196 Q N -0.013 119.902 119.800 0.191 0.000 2.119 196 Q HA -0.185 4.154 4.340 -0.001 0.000 0.201 196 Q C 1.934 178.139 176.000 0.343 0.000 0.972 196 Q CA 2.161 58.166 55.803 0.338 0.000 0.847 196 Q CB -0.384 28.564 28.738 0.350 0.000 0.903 196 Q HN 0.763 nan 8.270 nan 0.000 0.433 197 E N -0.859 119.521 120.200 0.299 0.000 2.118 197 E HA -0.186 4.163 4.350 -0.001 0.000 0.195 197 E C 1.685 178.540 176.600 0.426 0.000 0.992 197 E CA 1.524 58.167 56.400 0.405 0.000 0.804 197 E CB -0.006 29.979 29.700 0.475 0.000 0.741 197 E HN 0.322 nan 8.360 nan 0.000 0.458 198 V N 0.270 120.349 119.914 0.276 0.000 2.358 198 V HA -0.214 3.905 4.120 -0.001 0.000 0.246 198 V C 1.980 178.077 176.094 0.005 0.000 1.047 198 V CA 1.785 64.141 62.300 0.094 0.000 1.035 198 V CB -0.600 31.188 31.823 -0.059 0.000 0.658 198 V HN 0.323 nan 8.190 nan 0.000 0.452 199 F N -0.646 119.408 119.950 0.173 0.000 2.234 199 F HA -0.155 4.372 4.527 -0.001 0.000 0.299 199 F C 2.155 178.039 175.800 0.139 0.000 1.087 199 F CA 1.935 60.011 58.000 0.127 0.000 1.340 199 F CB -0.425 38.643 39.000 0.114 0.000 1.031 199 F HN 0.225 nan 8.300 nan 0.000 0.500 200 F N 0.676 120.752 119.950 0.212 0.000 2.113 200 F HA -0.166 4.361 4.527 -0.001 0.000 0.297 200 F C 1.892 177.737 175.800 0.076 0.000 1.103 200 F CA 1.515 59.584 58.000 0.114 0.000 1.248 200 F CB -0.653 38.408 39.000 0.102 0.000 0.999 200 F HN -0.161 nan 8.300 nan 0.000 0.475 201 L N 0.644 121.827 121.223 -0.067 0.000 2.079 201 L HA -0.238 4.101 4.340 -0.001 0.000 0.210 201 L C 2.681 179.450 176.870 -0.168 0.000 1.081 201 L CA 1.806 56.527 54.840 -0.198 0.000 0.752 201 L CB -0.734 41.362 42.059 0.062 0.000 0.896 201 L HN 0.205 nan 8.230 nan 0.000 0.433 202 K N 0.184 120.544 120.400 -0.067 0.000 2.097 202 K HA -0.162 4.157 4.320 -0.001 0.000 0.205 202 K C 2.101 178.676 176.600 -0.041 0.000 1.050 202 K CA 1.185 57.452 56.287 -0.033 0.000 0.938 202 K CB 0.009 32.526 32.500 0.028 0.000 0.718 202 K HN 0.276 nan 8.250 nan 0.000 0.442 203 A N 0.550 123.333 122.820 -0.061 0.000 1.898 203 A HA -0.111 4.208 4.320 -0.001 0.000 0.216 203 A C 2.129 179.625 177.584 -0.147 0.000 1.181 203 A CA 2.022 54.011 52.037 -0.079 0.000 0.620 203 A CB -0.948 18.010 19.000 -0.069 0.000 0.819 203 A HN 0.379 nan 8.150 nan 0.000 0.442 204 T N -0.714 113.668 114.554 -0.286 0.000 2.803 204 T HA -0.145 4.204 4.350 -0.001 0.000 0.269 204 T C 2.066 176.699 174.700 -0.113 0.000 1.052 204 T CA 1.644 63.601 62.100 -0.239 0.000 1.136 204 T CB -0.179 68.459 68.868 -0.384 0.000 0.864 204 T HN 0.472 nan 8.240 nan 0.000 0.467 205 R N 0.556 120.995 120.500 -0.101 0.000 2.080 205 R HA -0.015 4.324 4.340 -0.001 0.000 0.222 205 R C 1.458 177.740 176.300 -0.031 0.000 1.107 205 R CA 1.011 57.080 56.100 -0.053 0.000 0.980 205 R CB -0.020 30.252 30.300 -0.046 0.000 0.879 205 R HN 0.244 nan 8.270 nan 0.000 0.439 206 D N 1.016 121.399 120.400 -0.028 0.000 2.390 206 D HA -0.063 4.576 4.640 -0.001 0.000 0.235 206 D C -0.046 176.248 176.300 -0.010 0.000 1.040 206 D CA 0.619 54.612 54.000 -0.012 0.000 0.923 206 D CB -0.093 40.707 40.800 -0.001 0.000 0.886 206 D HN 0.046 nan 8.370 nan 0.000 0.532 207 K N -0.377 120.014 120.400 -0.015 0.000 3.071 207 K HA -0.218 4.102 4.320 -0.001 0.000 0.262 207 K C 0.280 176.882 176.600 0.002 0.000 0.977 207 K CA 0.249 56.536 56.287 -0.001 0.000 0.721 207 K CB -1.092 31.414 32.500 0.010 0.000 1.293 207 K HN 0.317 nan 8.250 nan 0.000 0.475 208 M N 0.610 120.204 119.600 -0.012 0.000 2.113 208 M HA 0.072 4.551 4.480 -0.001 0.000 0.288 208 M C 0.875 177.177 176.300 0.003 0.000 1.225 208 M CA 0.076 55.371 55.300 -0.007 0.000 1.148 208 M CB 0.295 32.886 32.600 -0.016 0.000 1.388 208 M HN -0.069 nan 8.290 nan 0.000 0.469 209 K N 1.587 121.991 120.400 0.006 0.000 2.489 209 K HA -0.053 4.266 4.320 -0.001 0.000 0.278 209 K C 0.101 176.714 176.600 0.022 0.000 1.000 209 K CA 0.540 56.837 56.287 0.016 0.000 1.012 209 K CB 0.132 32.639 32.500 0.011 0.000 0.903 209 K HN 0.535 nan 8.250 nan 0.000 0.485 210 D N 1.611 122.044 120.400 0.055 0.000 2.219 210 D HA -0.123 4.516 4.640 -0.001 0.000 0.205 210 D C 1.604 177.950 176.300 0.076 0.000 0.970 210 D CA 1.313 55.378 54.000 0.108 0.000 0.851 210 D CB 0.210 41.104 40.800 0.157 0.000 0.943 210 D HN 0.630 nan 8.370 nan 0.000 0.488 211 A N 0.520 123.368 122.820 0.046 0.000 1.877 211 A HA -0.167 4.152 4.320 -0.001 0.000 0.216 211 A C 2.130 179.731 177.584 0.027 0.000 1.186 211 A CA 1.042 53.100 52.037 0.035 0.000 0.620 211 A CB -0.713 18.299 19.000 0.019 0.000 0.822 211 A HN 0.186 nan 8.150 nan 0.000 0.443 212 I N -0.334 120.244 120.570 0.015 0.000 2.252 212 I HA -0.223 3.947 4.170 -0.001 0.000 0.245 212 I C 2.238 178.364 176.117 0.015 0.000 1.102 212 I CA 1.128 62.434 61.300 0.011 0.000 1.385 212 I CB -0.296 37.705 38.000 0.003 0.000 1.064 212 I HN 0.289 nan 8.210 nan 0.000 0.414 213 I N 0.817 121.374 120.570 -0.021 0.000 2.286 213 I HA -0.285 3.885 4.170 -0.001 0.000 0.248 213 I C 2.802 178.937 176.117 0.030 0.000 1.115 213 I CA 1.247 62.511 61.300 -0.060 0.000 1.392 213 I CB -0.500 37.283 38.000 -0.361 0.000 1.065 213 I HN 0.194 nan 8.210 nan 0.000 0.418 214 A N 0.901 123.750 122.820 0.048 0.000 1.902 214 A HA -0.235 4.084 4.320 -0.001 0.000 0.217 214 A C 2.331 179.958 177.584 0.071 0.000 1.181 214 A CA 1.700 53.804 52.037 0.111 0.000 0.623 214 A CB -0.442 18.634 19.000 0.127 0.000 0.818 214 A HN 0.314 nan 8.150 nan 0.000 0.443 215 K N -0.516 119.913 120.400 0.049 0.000 2.097 215 K HA -0.004 4.315 4.320 -0.001 0.000 0.205 215 K C 1.861 178.478 176.600 0.028 0.000 1.050 215 K CA 1.266 57.570 56.287 0.028 0.000 0.938 215 K CB -0.329 32.181 32.500 0.016 0.000 0.718 215 K HN 0.480 nan 8.250 nan 0.000 0.442 216 L N 0.224 121.488 121.223 0.068 0.000 2.056 216 L HA -0.153 4.187 4.340 -0.001 0.000 0.207 216 L C 2.569 179.490 176.870 0.086 0.000 1.078 216 L CA 1.093 55.999 54.840 0.110 0.000 0.749 216 L CB -0.558 41.618 42.059 0.196 0.000 0.901 216 L HN 0.192 nan 8.230 nan 0.000 0.433 217 A N 0.124 122.978 122.820 0.055 0.000 1.902 217 A HA -0.239 4.080 4.320 -0.001 0.000 0.217 217 A C 2.105 179.635 177.584 -0.090 0.000 1.181 217 A CA 2.015 53.951 52.037 -0.169 0.000 0.623 217 A CB -0.641 18.219 19.000 -0.233 0.000 0.818 217 A HN 0.424 nan 8.150 nan 0.000 0.443 218 N N -0.428 118.253 118.700 -0.031 0.000 2.084 218 N HA -0.195 4.544 4.740 -0.001 0.000 0.190 218 N C 1.876 177.346 175.510 -0.067 0.000 1.030 218 N CA 1.801 54.833 53.050 -0.031 0.000 0.849 218 N CB -0.387 38.096 38.487 -0.008 0.000 1.012 218 N HN 0.470 nan 8.380 nan 0.000 0.423 219 Q N 0.340 120.083 119.800 -0.095 0.000 2.152 219 Q HA 0.001 4.340 4.340 -0.001 0.000 0.206 219 Q C 1.745 177.569 176.000 -0.293 0.000 0.985 219 Q CA 2.026 57.694 55.803 -0.225 0.000 0.863 219 Q CB -0.658 27.959 28.738 -0.202 0.000 0.904 219 Q HN 0.416 nan 8.270 nan 0.000 0.422 220 A N -0.155 122.616 122.820 -0.082 0.000 1.929 220 A HA 0.081 4.400 4.320 -0.001 0.000 0.216 220 A C 2.259 179.956 177.584 0.189 0.000 1.176 220 A CA 1.475 53.551 52.037 0.065 0.000 0.628 220 A CB -0.985 18.101 19.000 0.144 0.000 0.816 220 A HN 0.498 nan 8.150 nan 0.000 0.444 221 A N 0.112 123.008 122.820 0.127 0.000 1.940 221 A HA -0.197 4.122 4.320 -0.001 0.000 0.219 221 A C 1.764 179.541 177.584 0.321 0.000 1.176 221 A CA 2.038 54.206 52.037 0.218 0.000 0.631 221 A CB -0.556 18.454 19.000 0.016 0.000 0.814 221 A HN 0.436 nan 8.150 nan 0.000 0.446 222 D N -1.545 118.898 120.400 0.071 0.000 2.117 222 D HA -0.096 4.544 4.640 -0.001 0.000 0.198 222 D C 1.713 178.003 176.300 -0.016 0.000 0.982 222 D CA 1.202 55.190 54.000 -0.020 0.000 0.828 222 D CB -0.355 40.335 40.800 -0.184 0.000 0.967 222 D HN 0.694 nan 8.370 nan 0.000 0.464 223 Y N -0.732 119.547 120.300 -0.034 0.000 2.145 223 Y HA -0.158 4.392 4.550 -0.001 0.000 0.286 223 Y C 2.210 178.017 175.900 -0.156 0.000 1.145 223 Y CA 0.414 58.425 58.100 -0.150 0.000 1.148 223 Y CB -0.256 38.044 38.460 -0.266 0.000 0.981 223 Y HN -0.055 nan 8.280 nan 0.000 0.507 224 F N -0.567 119.474 119.950 0.153 0.000 2.234 224 F HA -0.118 4.408 4.527 -0.002 0.000 0.299 224 F C 2.416 178.220 175.800 0.007 0.000 1.087 224 F CA 0.932 58.986 58.000 0.090 0.000 1.340 224 F CB -0.623 38.446 39.000 0.115 0.000 1.031 224 F HN 0.009 nan 8.300 nan 0.000 0.500 225 G N -0.255 108.567 108.800 0.037 0.000 2.404 225 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.215 225 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.215 225 G C 1.321 175.829 174.900 -0.654 0.000 1.174 225 G CA 0.973 45.682 45.100 -0.651 0.000 0.780 225 G HN 0.174 nan 8.290 nan 0.000 0.537 226 D N 1.285 121.509 120.400 -0.294 0.000 2.092 226 D HA -0.100 4.539 4.640 -0.001 0.000 0.193 226 D C 2.869 179.043 176.300 -0.211 0.000 0.994 226 D CA 1.422 55.284 54.000 -0.230 0.000 0.828 226 D CB -0.660 40.091 40.800 -0.082 0.000 0.963 226 D HN 0.278 nan 8.370 nan 0.000 0.450 227 A N 1.180 123.932 122.820 -0.112 0.000 1.892 227 A HA -0.212 4.107 4.320 -0.001 0.000 0.218 227 A C 2.110 179.696 177.584 0.004 0.000 1.188 227 A CA 1.962 53.972 52.037 -0.045 0.000 0.631 227 A CB -1.209 17.787 19.000 -0.007 0.000 0.822 227 A HN 0.395 nan 8.150 nan 0.000 0.447 228 F N 0.241 120.160 119.950 -0.051 0.000 2.325 228 F HA 0.075 4.601 4.527 -0.001 0.000 0.299 228 F C 1.655 177.498 175.800 0.071 0.000 1.090 228 F CA 1.427 59.395 58.000 -0.053 0.000 1.392 228 F CB -0.525 38.288 39.000 -0.311 0.000 1.053 228 F HN 0.079 nan 8.300 nan 0.000 0.521 229 K N 0.403 120.561 120.400 -0.404 0.000 2.148 229 K HA -0.130 4.189 4.320 -0.001 0.000 0.204 229 K C 2.101 178.689 176.600 -0.020 0.000 1.050 229 K CA 1.593 57.747 56.287 -0.222 0.000 0.942 229 K CB -0.310 31.974 32.500 -0.360 0.000 0.724 229 K HN 0.427 nan 8.250 nan 0.000 0.446 230 Q N -0.522 119.264 119.800 -0.023 0.000 2.291 230 Q HA -0.120 4.219 4.340 -0.001 0.000 0.205 230 Q C 1.634 177.665 176.000 0.051 0.000 0.970 230 Q CA 0.948 56.761 55.803 0.016 0.000 0.876 230 Q CB 0.091 28.822 28.738 -0.012 0.000 0.935 230 Q HN 0.356 nan 8.270 nan 0.000 0.455 231 C N -0.424 118.941 119.300 0.109 0.000 2.780 231 C HA 0.054 4.513 4.460 -0.001 0.000 0.267 231 C C 2.278 177.258 174.990 -0.016 0.000 1.266 231 C CA -0.357 58.726 59.018 0.108 0.000 1.709 231 C CB -0.391 27.514 27.740 0.275 0.000 1.975 231 C HN 0.536 nan 8.230 nan 0.000 0.582 232 Q N 0.115 119.900 119.800 -0.025 0.000 2.096 232 Q HA -0.177 4.162 4.340 -0.001 0.000 0.204 232 Q C 0.721 176.365 176.000 -0.594 0.000 0.982 232 Q CA 1.895 57.460 55.803 -0.396 0.000 0.850 232 Q CB -0.032 28.477 28.738 -0.381 0.000 0.901 232 Q HN 0.823 nan 8.270 nan 0.000 0.422 233 Y N -0.547 119.697 120.300 -0.094 0.000 2.555 233 Y HA 0.308 4.857 4.550 -0.001 0.000 0.259 233 Y C -0.289 175.558 175.900 -0.088 0.000 1.179 233 Y CA -0.301 57.745 58.100 -0.089 0.000 1.230 233 Y CB 0.793 39.224 38.460 -0.048 0.000 1.146 233 Y HN -0.195 nan 8.280 nan 0.000 0.526 234 K N 0.037 120.427 120.400 -0.016 0.000 2.435 234 K HA 0.269 4.589 4.320 -0.001 0.000 0.251 234 K C -1.043 175.513 176.600 -0.073 0.000 0.954 234 K CA -0.716 55.559 56.287 -0.020 0.000 0.820 234 K CB 2.114 34.609 32.500 -0.008 0.000 1.292 234 K HN -0.161 nan 8.250 nan 0.000 0.436 235 D N 0.470 120.838 120.400 -0.053 0.000 2.819 235 D HA 0.126 4.765 4.640 -0.001 0.000 0.326 235 D C 0.139 176.410 176.300 -0.049 0.000 1.408 235 D CA 0.095 54.059 54.000 -0.059 0.000 0.811 235 D CB 0.673 41.446 40.800 -0.045 0.000 1.148 235 D HN 0.438 nan 8.370 nan 0.000 0.457 236 T N -0.332 114.180 114.554 -0.070 0.000 2.770 236 T HA 0.093 4.442 4.350 -0.001 0.000 0.258 236 T C 1.101 175.669 174.700 -0.221 0.000 1.039 236 T CA 0.513 62.563 62.100 -0.083 0.000 1.143 236 T CB 0.076 68.897 68.868 -0.078 0.000 0.866 236 T HN 0.157 nan 8.240 nan 0.000 0.428 237 L N 1.820 122.841 121.223 -0.337 0.000 2.453 237 L HA 0.284 4.623 4.340 -0.001 0.000 0.261 237 L C -2.151 174.583 176.870 -0.227 0.000 1.179 237 L CA -2.227 52.302 54.840 -0.517 0.000 0.813 237 L CB -0.392 41.400 42.059 -0.445 0.000 1.110 237 L HN -0.017 nan 8.230 nan 0.000 0.466 238 P HA -0.066 nan 4.420 nan 0.000 0.266 238 P C -0.035 177.262 177.300 -0.006 0.000 1.186 238 P CA 0.031 63.129 63.100 -0.003 0.000 0.767 238 P CB 0.391 32.130 31.700 0.065 0.000 0.820 239 K N 1.641 122.060 120.400 0.032 0.000 2.283 239 K HA -0.153 4.166 4.320 -0.001 0.000 0.202 239 K C 0.849 177.465 176.600 0.027 0.000 1.048 239 K CA 1.442 57.751 56.287 0.036 0.000 0.948 239 K CB -0.264 32.273 32.500 0.063 0.000 0.742 239 K HN 0.232 nan 8.250 nan 0.000 0.458 240 E N 1.276 121.500 120.200 0.039 0.000 2.268 240 E HA -0.086 4.264 4.350 -0.001 0.000 0.195 240 E C 1.860 178.366 176.600 -0.158 0.000 0.995 240 E CA 0.762 57.140 56.400 -0.037 0.000 0.836 240 E CB -0.205 29.558 29.700 0.105 0.000 0.763 240 E HN 0.092 nan 8.360 nan 0.000 0.491 241 V N 0.697 120.567 119.914 -0.074 0.000 2.295 241 V HA -0.252 3.867 4.120 -0.001 0.000 0.246 241 V C 1.940 177.969 176.094 -0.109 0.000 1.049 241 V CA 1.933 64.187 62.300 -0.076 0.000 1.024 241 V CB -0.485 31.306 31.823 -0.053 0.000 0.648 241 V HN 0.290 nan 8.190 nan 0.000 0.447 242 F N 2.435 122.260 119.950 -0.208 0.000 2.113 242 F HA -0.016 4.510 4.527 -0.001 0.000 0.297 242 F C -0.077 175.498 175.800 -0.375 0.000 1.103 242 F CA 1.444 59.319 58.000 -0.209 0.000 1.248 242 F CB -1.493 37.417 39.000 -0.151 0.000 0.999 242 F HN 0.229 nan 8.300 nan 0.000 0.475 243 P HA -0.143 nan 4.420 nan 0.000 0.218 243 P C 2.048 178.732 177.300 -1.027 0.000 1.148 243 P CA 1.584 64.152 63.100 -0.887 0.000 0.822 243 P CB -0.203 30.953 31.700 -0.907 0.000 0.784 244 V N -0.206 119.281 119.914 -0.712 0.000 2.453 244 V HA -0.167 3.952 4.120 -0.001 0.000 0.247 244 V C 2.644 178.414 176.094 -0.540 0.000 1.048 244 V CA 1.351 63.334 62.300 -0.529 0.000 1.049 244 V CB -1.084 30.555 31.823 -0.306 0.000 0.672 244 V HN 0.028 nan 8.190 nan 0.000 0.457 245 L N -0.064 120.884 121.223 -0.459 0.000 2.141 245 L HA -0.105 4.234 4.340 -0.001 0.000 0.209 245 L C 2.675 179.275 176.870 -0.451 0.000 1.094 245 L CA 1.363 56.034 54.840 -0.282 0.000 0.763 245 L CB -0.718 41.300 42.059 -0.069 0.000 0.908 245 L HN 0.359 nan 8.230 nan 0.000 0.437 246 A N 0.112 122.376 122.820 -0.927 0.000 1.873 246 A HA -0.101 4.218 4.320 -0.001 0.000 0.215 246 A C 2.541 179.684 177.584 -0.736 0.000 1.186 246 A CA 1.556 52.891 52.037 -1.171 0.000 0.616 246 A CB -0.660 17.417 19.000 -1.537 0.000 0.823 246 A HN 0.360 nan 8.150 nan 0.000 0.442 247 A N -0.460 121.830 122.820 -0.883 0.000 1.902 247 A HA -0.134 4.185 4.320 -0.001 0.000 0.217 247 A C 2.076 179.420 177.584 -0.399 0.000 1.181 247 A CA 2.215 53.936 52.037 -0.526 0.000 0.623 247 A CB -0.398 18.321 19.000 -0.469 0.000 0.818 247 A HN 0.393 nan 8.150 nan 0.000 0.443 248 K N -0.971 119.098 120.400 -0.552 0.000 2.147 248 K HA -0.151 4.168 4.320 -0.001 0.000 0.205 248 K C 1.862 178.137 176.600 -0.542 0.000 1.049 248 K CA 1.591 57.420 56.287 -0.764 0.000 0.936 248 K CB -0.423 31.215 32.500 -1.436 0.000 0.722 248 K HN 0.732 nan 8.250 nan 0.000 0.446 249 H N -0.905 117.950 119.070 -0.359 0.000 2.321 249 H HA -0.099 4.456 4.556 -0.001 0.000 0.300 249 H C 1.618 176.905 175.328 -0.069 0.000 1.087 249 H CA 2.198 58.213 56.048 -0.055 0.000 1.319 249 H CB -0.484 29.378 29.762 0.166 0.000 1.379 249 H HN 0.215 nan 8.280 nan 0.000 0.501 250 C N 0.060 119.226 119.300 -0.224 0.000 2.440 250 C HA -0.002 4.457 4.460 -0.001 0.000 0.278 250 C C 2.953 177.836 174.990 -0.178 0.000 1.295 250 C CA 0.686 59.565 59.018 -0.231 0.000 1.738 250 C CB -0.960 26.710 27.740 -0.116 0.000 1.987 250 C HN 0.597 nan 8.230 nan 0.000 0.492 251 I N 0.470 120.943 120.570 -0.161 0.000 2.208 251 I HA -0.264 3.906 4.170 -0.001 0.000 0.245 251 I C 2.570 178.621 176.117 -0.109 0.000 1.097 251 I CA 1.504 62.751 61.300 -0.088 0.000 1.363 251 I CB -0.401 37.508 38.000 -0.151 0.000 1.051 251 I HN 0.315 nan 8.210 nan 0.000 0.413 252 M N -0.390 119.093 119.600 -0.196 0.000 2.236 252 M HA -0.145 4.335 4.480 -0.001 0.000 0.266 252 M C 2.239 178.450 176.300 -0.149 0.000 1.070 252 M CA 1.507 56.680 55.300 -0.211 0.000 1.137 252 M CB -0.971 31.551 32.600 -0.131 0.000 1.378 252 M HN 0.293 nan 8.290 nan 0.000 0.426 253 Q N -0.142 119.556 119.800 -0.171 0.000 2.135 253 Q HA -0.117 4.222 4.340 -0.001 0.000 0.204 253 Q C 2.117 178.070 176.000 -0.078 0.000 0.981 253 Q CA 1.779 57.495 55.803 -0.145 0.000 0.856 253 Q CB -0.143 28.448 28.738 -0.245 0.000 0.902 253 Q HN 0.556 nan 8.270 nan 0.000 0.425 254 A N 0.994 123.790 122.820 -0.041 0.000 1.929 254 A HA -0.150 4.169 4.320 -0.001 0.000 0.216 254 A C 1.727 179.510 177.584 0.333 0.000 1.176 254 A CA 1.055 53.138 52.037 0.077 0.000 0.628 254 A CB -0.306 18.745 19.000 0.084 0.000 0.816 254 A HN 0.295 nan 8.150 nan 0.000 0.444 255 N N 0.786 119.654 118.700 0.281 0.000 2.084 255 N HA -0.154 4.585 4.740 -0.001 0.000 0.190 255 N C 2.022 177.761 175.510 0.383 0.000 1.030 255 N CA 1.582 54.829 53.050 0.328 0.000 0.849 255 N CB -0.583 37.894 38.487 -0.015 0.000 1.012 255 N HN 0.440 nan 8.380 nan 0.000 0.423 256 A N 1.939 124.864 122.820 0.174 0.000 1.903 256 A HA -0.192 4.127 4.320 -0.001 0.000 0.219 256 A C 2.110 179.814 177.584 0.200 0.000 1.191 256 A CA 1.503 53.638 52.037 0.162 0.000 0.638 256 A CB -0.386 18.654 19.000 0.067 0.000 0.823 256 A HN 0.226 nan 8.150 nan 0.000 0.451 257 E N -1.714 118.595 120.200 0.182 0.000 2.107 257 E HA -0.136 4.214 4.350 -0.001 0.000 0.191 257 E C 1.846 178.557 176.600 0.185 0.000 0.982 257 E CA 1.232 57.733 56.400 0.167 0.000 0.809 257 E CB -0.420 29.364 29.700 0.140 0.000 0.756 257 E HN 0.827 nan 8.360 nan 0.000 0.459 258 Y N 1.387 121.770 120.300 0.138 0.000 2.200 258 Y HA -0.200 4.349 4.550 -0.001 0.000 0.290 258 Y C 2.286 178.206 175.900 0.033 0.000 1.137 258 Y CA 1.762 59.917 58.100 0.091 0.000 1.163 258 Y CB -0.195 38.375 38.460 0.183 0.000 0.988 258 Y HN 0.129 nan 8.280 nan 0.000 0.518 259 H N -0.953 118.187 119.070 0.117 0.000 2.428 259 H HA -0.107 4.448 4.556 -0.001 0.000 0.296 259 H C 1.985 177.297 175.328 -0.027 0.000 1.062 259 H CA 1.574 57.629 56.048 0.012 0.000 1.350 259 H CB -0.032 29.823 29.762 0.154 0.000 1.403 259 H HN 0.370 nan 8.280 nan 0.000 0.533 260 Q N 1.184 121.063 119.800 0.131 0.000 2.119 260 Q HA -0.109 4.230 4.340 -0.001 0.000 0.201 260 Q C 2.505 178.511 176.000 0.010 0.000 0.972 260 Q CA 1.665 57.510 55.803 0.070 0.000 0.847 260 Q CB -0.095 28.690 28.738 0.078 0.000 0.903 260 Q HN 0.387 nan 8.270 nan 0.000 0.433 261 S N -0.653 115.033 115.700 -0.023 0.000 2.399 261 S HA -0.150 4.320 4.470 -0.001 0.000 0.231 261 S C 1.942 176.486 174.600 -0.093 0.000 1.022 261 S CA 1.202 59.371 58.200 -0.051 0.000 0.983 261 S CB -0.527 62.642 63.200 -0.050 0.000 0.803 261 S HN 0.475 nan 8.310 nan 0.000 0.480 262 I N 0.674 121.143 120.570 -0.169 0.000 2.315 262 I HA -0.095 4.075 4.170 -0.001 0.000 0.248 262 I C 2.469 178.551 176.117 -0.058 0.000 1.117 262 I CA 0.931 62.142 61.300 -0.147 0.000 1.404 262 I CB -0.313 37.565 38.000 -0.202 0.000 1.071 262 I HN 0.317 nan 8.210 nan 0.000 0.419 263 L N 1.201 122.404 121.223 -0.035 0.000 2.017 263 L HA -0.139 4.201 4.340 -0.001 0.000 0.208 263 L C 2.567 179.414 176.870 -0.039 0.000 1.073 263 L CA 2.157 56.985 54.840 -0.019 0.000 0.745 263 L CB -0.841 41.218 42.059 0.000 0.000 0.894 263 L HN 0.177 nan 8.230 nan 0.000 0.432 264 A N -0.509 122.286 122.820 -0.041 0.000 1.940 264 A HA -0.300 4.019 4.320 -0.001 0.000 0.219 264 A C 2.487 180.012 177.584 -0.099 0.000 1.176 264 A CA 2.181 54.180 52.037 -0.063 0.000 0.631 264 A CB -0.677 18.300 19.000 -0.037 0.000 0.814 264 A HN 0.551 nan 8.150 nan 0.000 0.446 265 K N -0.653 119.721 120.400 -0.044 0.000 2.103 265 K HA -0.151 4.169 4.320 -0.001 0.000 0.204 265 K C 2.198 178.771 176.600 -0.045 0.000 1.052 265 K CA 1.379 57.670 56.287 0.008 0.000 0.945 265 K CB -0.202 32.358 32.500 0.100 0.000 0.722 265 K HN 0.613 nan 8.250 nan 0.000 0.443 266 Q N 0.235 120.011 119.800 -0.040 0.000 2.181 266 Q HA -0.184 4.155 4.340 -0.001 0.000 0.205 266 Q C 1.325 177.270 176.000 -0.092 0.000 0.980 266 Q CA 1.532 57.310 55.803 -0.042 0.000 0.862 266 Q CB 0.102 28.825 28.738 -0.026 0.000 0.905 266 Q HN 0.416 nan 8.270 nan 0.000 0.429 267 Q N -0.125 119.595 119.800 -0.133 0.000 2.280 267 Q HA 0.065 4.404 4.340 -0.001 0.000 0.202 267 Q C -0.564 175.263 176.000 -0.288 0.000 0.903 267 Q CA -0.057 55.649 55.803 -0.162 0.000 0.948 267 Q CB 0.453 29.117 28.738 -0.123 0.000 1.058 267 Q HN 0.158 nan 8.270 nan 0.000 0.493 268 K N 0.208 120.331 120.400 -0.462 0.000 3.069 268 K HA -0.205 4.114 4.320 -0.001 0.000 0.267 268 K C -0.749 175.216 176.600 -1.058 0.000 1.082 268 K CA 0.747 56.424 56.287 -1.017 0.000 0.782 268 K CB -1.167 30.910 32.500 -0.706 0.000 1.230 268 K HN 0.121 nan 8.250 nan 0.000 0.488 269 K N 0.593 120.614 120.400 -0.632 0.000 2.265 269 K HA 0.204 4.523 4.320 -0.001 0.000 0.242 269 K C 0.399 176.858 176.600 -0.235 0.000 1.137 269 K CA -0.308 55.762 56.287 -0.363 0.000 1.082 269 K CB -0.001 32.388 32.500 -0.185 0.000 1.731 269 K HN 0.129 nan 8.250 nan 0.000 0.392 270 F N -0.274 119.615 119.950 -0.102 0.000 2.259 270 F HA -0.089 4.437 4.527 -0.001 0.000 0.298 270 F C 2.340 178.133 175.800 -0.013 0.000 1.088 270 F CA 0.346 58.297 58.000 -0.082 0.000 1.358 270 F CB 0.145 39.060 39.000 -0.142 0.000 1.040 270 F HN 0.570 nan 8.300 nan 0.000 0.505 271 G N -0.009 108.887 108.800 0.159 0.000 2.414 271 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.215 271 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.215 271 G C 1.421 176.364 174.900 0.071 0.000 1.188 271 G CA 0.853 46.019 45.100 0.110 0.000 0.783 271 G HN 0.391 nan 8.290 nan 0.000 0.537 272 E N 0.302 120.524 120.200 0.036 0.000 2.097 272 E HA -0.218 4.132 4.350 -0.001 0.000 0.196 272 E C 2.218 178.840 176.600 0.038 0.000 1.000 272 E CA 1.415 57.828 56.400 0.021 0.000 0.804 272 E CB -0.246 29.448 29.700 -0.009 0.000 0.740 272 E HN 0.613 nan 8.360 nan 0.000 0.454 273 E N 0.226 120.457 120.200 0.053 0.000 2.058 273 E HA -0.212 4.137 4.350 -0.001 0.000 0.194 273 E C 2.198 178.841 176.600 0.072 0.000 0.997 273 E CA 1.444 57.882 56.400 0.063 0.000 0.801 273 E CB -0.121 29.642 29.700 0.104 0.000 0.746 273 E HN 0.395 nan 8.360 nan 0.000 0.450 274 I N 0.878 121.500 120.570 0.086 0.000 2.179 274 I HA -0.273 3.896 4.170 -0.001 0.000 0.242 274 I C 2.621 178.778 176.117 0.067 0.000 1.088 274 I CA 1.023 62.369 61.300 0.076 0.000 1.357 274 I CB -0.376 37.673 38.000 0.082 0.000 1.051 274 I HN 0.150 nan 8.210 nan 0.000 0.409 275 A N 1.095 123.951 122.820 0.060 0.000 1.859 275 A HA -0.258 4.062 4.320 -0.001 0.000 0.217 275 A C 2.415 180.043 177.584 0.074 0.000 1.198 275 A CA 1.900 53.967 52.037 0.051 0.000 0.629 275 A CB -0.746 18.273 19.000 0.031 0.000 0.830 275 A HN 0.319 nan 8.150 nan 0.000 0.446 276 R N -0.701 119.846 120.500 0.078 0.000 2.105 276 R HA -0.067 4.272 4.340 -0.001 0.000 0.239 276 R C 2.126 178.499 176.300 0.123 0.000 1.135 276 R CA 1.438 57.606 56.100 0.113 0.000 0.967 276 R CB -0.590 29.762 30.300 0.086 0.000 0.861 276 R HN 0.536 nan 8.270 nan 0.000 0.442 277 L N 0.701 121.979 121.223 0.093 0.000 2.083 277 L HA -0.209 4.130 4.340 -0.001 0.000 0.209 277 L C 2.530 179.441 176.870 0.069 0.000 1.083 277 L CA 1.397 56.290 54.840 0.088 0.000 0.752 277 L CB -0.358 41.748 42.059 0.079 0.000 0.899 277 L HN 0.257 nan 8.230 nan 0.000 0.433 278 Q N -1.214 118.632 119.800 0.077 0.000 2.079 278 Q HA -0.243 4.096 4.340 -0.001 0.000 0.200 278 Q C 2.140 178.203 176.000 0.104 0.000 0.974 278 Q CA 1.474 57.318 55.803 0.068 0.000 0.840 278 Q CB -0.195 28.579 28.738 0.060 0.000 0.898 278 Q HN 0.581 nan 8.270 nan 0.000 0.430 279 H N -0.267 118.808 119.070 0.008 0.000 2.293 279 H HA -0.128 4.428 4.556 -0.001 0.000 0.300 279 H C 1.993 177.317 175.328 -0.006 0.000 1.082 279 H CA 1.047 57.098 56.048 0.005 0.000 1.308 279 H CB 0.194 29.965 29.762 0.015 0.000 1.375 279 H HN 0.309 nan 8.280 nan 0.000 0.495 280 A N 1.160 123.964 122.820 -0.026 0.000 1.908 280 A HA -0.189 4.131 4.320 -0.001 0.000 0.218 280 A C 2.602 180.083 177.584 -0.171 0.000 1.181 280 A CA 1.775 53.741 52.037 -0.119 0.000 0.627 280 A CB -1.089 17.900 19.000 -0.019 0.000 0.818 280 A HN 0.605 nan 8.150 nan 0.000 0.445 281 A N -0.825 121.928 122.820 -0.113 0.000 1.972 281 A HA -0.172 4.147 4.320 -0.001 0.000 0.219 281 A C 2.030 179.555 177.584 -0.098 0.000 1.169 281 A CA 1.804 53.766 52.037 -0.124 0.000 0.635 281 A CB -0.419 18.541 19.000 -0.067 0.000 0.810 281 A HN 0.687 nan 8.150 nan 0.000 0.446 282 E N -0.329 119.835 120.200 -0.060 0.000 2.076 282 E HA -0.052 4.297 4.350 -0.001 0.000 0.190 282 E C 1.936 178.498 176.600 -0.064 0.000 0.979 282 E CA 0.524 56.905 56.400 -0.033 0.000 0.807 282 E CB -0.149 29.573 29.700 0.036 0.000 0.761 282 E HN 0.610 nan 8.360 nan 0.000 0.454 283 L N 1.032 122.181 121.223 -0.124 0.000 2.013 283 L HA -0.248 4.091 4.340 -0.001 0.000 0.212 283 L C 2.454 179.261 176.870 -0.106 0.000 1.073 283 L CA 0.898 55.652 54.840 -0.142 0.000 0.753 283 L CB -0.357 41.557 42.059 -0.242 0.000 0.890 283 L HN 0.305 nan 8.230 nan 0.000 0.432 284 I N -0.342 120.147 120.570 -0.135 0.000 2.406 284 I HA -0.227 3.942 4.170 -0.001 0.000 0.249 284 I C 2.509 178.572 176.117 -0.089 0.000 1.122 284 I CA 1.204 62.427 61.300 -0.128 0.000 1.431 284 I CB -0.799 37.049 38.000 -0.252 0.000 1.087 284 I HN 0.315 nan 8.210 nan 0.000 0.424 285 K N 0.768 121.116 120.400 -0.087 0.000 2.063 285 K HA -0.178 4.142 4.320 -0.001 0.000 0.208 285 K C 2.037 178.607 176.600 -0.050 0.000 1.048 285 K CA 1.953 58.202 56.287 -0.063 0.000 0.928 285 K CB 0.059 32.526 32.500 -0.054 0.000 0.713 285 K HN 0.215 nan 8.250 nan 0.000 0.442 286 T N 0.470 114.997 114.554 -0.045 0.000 2.708 286 T HA -0.115 4.234 4.350 -0.001 0.000 0.266 286 T C 1.834 176.514 174.700 -0.034 0.000 1.037 286 T CA 1.473 63.548 62.100 -0.041 0.000 1.146 286 T CB -0.129 68.724 68.868 -0.024 0.000 0.865 286 T HN 0.000 nan 8.240 nan 0.000 0.435 287 V N 1.696 121.615 119.914 0.009 0.000 2.358 287 V HA -0.116 4.003 4.120 -0.001 0.000 0.246 287 V C 2.898 179.023 176.094 0.053 0.000 1.047 287 V CA 1.503 63.859 62.300 0.093 0.000 1.035 287 V CB -1.239 30.622 31.823 0.063 0.000 0.658 287 V HN 0.517 nan 8.190 nan 0.000 0.452 288 A N 0.930 123.751 122.820 0.001 0.000 1.908 288 A HA -0.212 4.107 4.320 -0.001 0.000 0.218 288 A C 2.491 180.055 177.584 -0.033 0.000 1.181 288 A CA 2.483 54.514 52.037 -0.010 0.000 0.627 288 A CB -0.625 18.358 19.000 -0.027 0.000 0.818 288 A HN 0.673 nan 8.150 nan 0.000 0.445 289 S N -1.091 114.572 115.700 -0.062 0.000 2.421 289 S HA 0.007 4.477 4.470 -0.001 0.000 0.224 289 S C 1.964 176.478 174.600 -0.143 0.000 1.035 289 S CA 0.828 58.977 58.200 -0.084 0.000 0.953 289 S CB -0.245 62.909 63.200 -0.076 0.000 0.810 289 S HN 0.582 nan 8.310 nan 0.000 0.497 290 R N -0.146 120.214 120.500 -0.234 0.000 2.127 290 R HA 0.176 4.515 4.340 -0.001 0.000 0.217 290 R C 0.386 176.287 176.300 -0.664 0.000 1.074 290 R CA 0.804 56.595 56.100 -0.514 0.000 0.991 290 R CB 0.080 29.947 30.300 -0.722 0.000 0.895 290 R HN 0.551 nan 8.270 nan 0.000 0.450 291 Y N -0.708 119.600 120.300 0.014 0.000 2.719 291 Y HA 0.131 4.681 4.550 -0.001 0.000 0.251 291 Y C 0.691 176.631 175.900 0.066 0.000 1.159 291 Y CA -0.735 57.416 58.100 0.084 0.000 1.166 291 Y CB 0.585 39.061 38.460 0.027 0.000 1.219 291 Y HN 0.041 nan 8.280 nan 0.000 0.551 292 D N 1.668 122.118 120.400 0.083 0.000 2.569 292 D HA -0.321 4.318 4.640 -0.001 0.000 0.191 292 D C 1.798 178.076 176.300 -0.038 0.000 1.042 292 D CA 2.005 56.010 54.000 0.009 0.000 0.873 292 D CB 0.165 40.945 40.800 -0.033 0.000 0.946 292 D HN 0.469 nan 8.370 nan 0.000 0.467 293 E N -2.262 117.853 120.200 -0.140 0.000 2.511 293 E HA -0.113 4.236 4.350 -0.001 0.000 0.196 293 E C 0.582 176.864 176.600 -0.530 0.000 1.066 293 E CA 0.305 56.471 56.400 -0.388 0.000 0.871 293 E CB 0.150 29.497 29.700 -0.589 0.000 0.863 293 E HN 0.514 nan 8.360 nan 0.000 0.520 294 Y N -1.903 118.416 120.300 0.031 0.000 2.476 294 Y HA 0.109 4.658 4.550 -0.001 0.000 0.274 294 Y C 0.322 176.200 175.900 -0.037 0.000 1.120 294 Y CA -0.335 57.763 58.100 -0.003 0.000 1.214 294 Y CB 1.104 39.551 38.460 -0.021 0.000 1.285 294 Y HN -0.124 nan 8.280 nan 0.000 0.520 295 V N -1.296 118.683 119.914 0.108 0.000 3.007 295 V HA 0.494 4.614 4.120 -0.001 0.000 0.311 295 V C -1.009 175.101 176.094 0.025 0.000 1.120 295 V CA -1.220 61.099 62.300 0.031 0.000 0.980 295 V CB 2.131 33.946 31.823 -0.014 0.000 1.033 295 V HN 0.259 nan 8.190 nan 0.000 0.429 296 N N 1.547 120.254 118.700 0.013 0.000 2.476 296 N HA 0.584 5.323 4.740 -0.001 0.000 0.257 296 N C -0.525 175.002 175.510 0.028 0.000 0.970 296 N CA -0.520 52.540 53.050 0.017 0.000 0.938 296 N CB 2.129 40.625 38.487 0.015 0.000 1.144 296 N HN 0.579 nan 8.380 nan 0.000 0.500 297 V N 4.271 124.205 119.914 0.033 0.000 3.477 297 V HA 0.076 4.195 4.120 -0.001 0.000 0.297 297 V C 1.991 178.116 176.094 0.053 0.000 1.433 297 V CA 0.073 62.408 62.300 0.059 0.000 1.052 297 V CB -0.104 31.743 31.823 0.040 0.000 0.895 297 V HN 0.688 nan 8.190 nan 0.000 0.438 298 K N 0.772 121.188 120.400 0.027 0.000 2.015 298 K HA -0.242 4.078 4.320 -0.001 0.000 0.216 298 K C 1.640 178.252 176.600 0.020 0.000 1.052 298 K CA 2.356 58.649 56.287 0.011 0.000 0.937 298 K CB -0.238 32.266 32.500 0.007 0.000 0.719 298 K HN 0.490 nan 8.250 nan 0.000 0.446 299 D N -0.004 120.422 120.400 0.044 0.000 2.104 299 D HA -0.184 4.455 4.640 -0.001 0.000 0.194 299 D C 1.787 178.138 176.300 0.084 0.000 0.994 299 D CA 0.891 54.921 54.000 0.050 0.000 0.830 299 D CB -0.444 40.385 40.800 0.048 0.000 0.959 299 D HN 0.170 nan 8.370 nan 0.000 0.452 300 F N 1.671 121.569 119.950 -0.086 0.000 2.171 300 F HA -0.156 4.370 4.527 -0.001 0.000 0.300 300 F C 2.508 178.218 175.800 -0.150 0.000 1.090 300 F CA 1.122 59.035 58.000 -0.145 0.000 1.293 300 F CB -0.622 38.301 39.000 -0.127 0.000 1.013 300 F HN -0.141 nan 8.300 nan 0.000 0.486 301 S N -0.226 115.365 115.700 -0.183 0.000 2.368 301 S HA -0.175 4.295 4.470 -0.001 0.000 0.224 301 S C 1.861 176.362 174.600 -0.165 0.000 1.029 301 S CA 1.669 59.715 58.200 -0.258 0.000 0.988 301 S CB -0.514 62.596 63.200 -0.150 0.000 0.838 301 S HN 0.419 nan 8.310 nan 0.000 0.462 302 D N 1.053 121.404 120.400 -0.082 0.000 2.144 302 D HA -0.051 4.588 4.640 -0.001 0.000 0.200 302 D C 1.969 178.245 176.300 -0.040 0.000 0.978 302 D CA 0.845 54.817 54.000 -0.046 0.000 0.833 302 D CB -0.292 40.498 40.800 -0.017 0.000 0.961 302 D HN 0.462 nan 8.370 nan 0.000 0.470 303 K N 0.448 120.821 120.400 -0.045 0.000 2.026 303 K HA -0.099 4.221 4.320 -0.001 0.000 0.208 303 K C 2.211 178.796 176.600 -0.025 0.000 1.048 303 K CA 0.773 57.045 56.287 -0.025 0.000 0.929 303 K CB -0.100 32.374 32.500 -0.043 0.000 0.713 303 K HN 0.116 nan 8.250 nan 0.000 0.439 304 I N 1.336 121.819 120.570 -0.145 0.000 2.202 304 I HA -0.281 3.889 4.170 -0.001 0.000 0.242 304 I C 1.968 178.072 176.117 -0.022 0.000 1.091 304 I CA 0.919 62.164 61.300 -0.092 0.000 1.368 304 I CB -0.387 37.441 38.000 -0.286 0.000 1.058 304 I HN 0.191 nan 8.210 nan 0.000 0.410 305 N N 1.122 119.788 118.700 -0.057 0.000 2.120 305 N HA -0.146 4.593 4.740 -0.001 0.000 0.188 305 N C 1.915 177.425 175.510 0.000 0.000 1.024 305 N CA 1.265 54.297 53.050 -0.029 0.000 0.852 305 N CB -0.300 38.162 38.487 -0.042 0.000 1.003 305 N HN 0.324 nan 8.380 nan 0.000 0.424 306 R N 0.569 121.075 120.500 0.009 0.000 2.091 306 R HA 0.000 4.340 4.340 -0.001 0.000 0.238 306 R C 2.134 178.458 176.300 0.040 0.000 1.136 306 R CA 1.410 57.523 56.100 0.022 0.000 0.959 306 R CB -0.324 29.993 30.300 0.028 0.000 0.856 306 R HN 0.186 nan 8.270 nan 0.000 0.437 307 A N 0.955 123.817 122.820 0.071 0.000 1.968 307 A HA -0.099 4.220 4.320 -0.001 0.000 0.217 307 A C 2.032 179.654 177.584 0.063 0.000 1.169 307 A CA 0.794 52.885 52.037 0.089 0.000 0.638 307 A CB -0.261 18.839 19.000 0.166 0.000 0.812 307 A HN 0.194 nan 8.150 nan 0.000 0.446 308 L N -0.304 120.950 121.223 0.053 0.000 2.044 308 L HA 0.070 4.409 4.340 -0.001 0.000 0.205 308 L C 2.670 179.558 176.870 0.030 0.000 1.075 308 L CA 2.014 56.879 54.840 0.041 0.000 0.747 308 L CB -0.938 41.138 42.059 0.029 0.000 0.903 308 L HN 0.317 nan 8.230 nan 0.000 0.435 309 A N -0.395 122.436 122.820 0.019 0.000 1.908 309 A HA -0.153 4.166 4.320 -0.001 0.000 0.218 309 A C 2.427 180.015 177.584 0.008 0.000 1.181 309 A CA 2.051 54.094 52.037 0.010 0.000 0.627 309 A CB -1.184 17.818 19.000 0.002 0.000 0.818 309 A HN 0.560 nan 8.150 nan 0.000 0.445 310 A N -0.381 122.446 122.820 0.011 0.000 1.898 310 A HA 0.241 4.560 4.320 -0.001 0.000 0.216 310 A C 2.503 180.089 177.584 0.004 0.000 1.181 310 A CA 1.887 53.925 52.037 0.003 0.000 0.620 310 A CB -0.984 18.022 19.000 0.009 0.000 0.819 310 A HN 1.037 nan 8.150 nan 0.000 0.442 311 A N 0.196 123.028 122.820 0.021 0.000 1.883 311 A HA -0.179 4.140 4.320 -0.001 0.000 0.217 311 A C 2.121 179.725 177.584 0.033 0.000 1.186 311 A CA 1.779 53.833 52.037 0.027 0.000 0.624 311 A CB -0.436 18.597 19.000 0.055 0.000 0.822 311 A HN 0.478 nan 8.150 nan 0.000 0.444 312 K N -0.298 120.124 120.400 0.037 0.000 2.097 312 K HA -0.164 4.155 4.320 -0.001 0.000 0.206 312 K C 2.178 178.799 176.600 0.035 0.000 1.049 312 K CA 1.484 57.797 56.287 0.044 0.000 0.933 312 K CB -0.216 32.307 32.500 0.038 0.000 0.717 312 K HN 0.578 nan 8.250 nan 0.000 0.442 313 K N 1.304 121.711 120.400 0.013 0.000 2.025 313 K HA -0.162 4.157 4.320 -0.001 0.000 0.207 313 K C 1.327 177.924 176.600 -0.006 0.000 1.049 313 K CA 1.802 58.087 56.287 -0.002 0.000 0.933 313 K CB 0.049 32.530 32.500 -0.031 0.000 0.714 313 K HN -0.058 nan 8.250 nan 0.000 0.438 314 D N 0.257 120.635 120.400 -0.035 0.000 2.224 314 D HA -0.108 4.531 4.640 -0.001 0.000 0.205 314 D C 1.597 177.792 176.300 -0.175 0.000 0.965 314 D CA 0.803 54.735 54.000 -0.113 0.000 0.852 314 D CB -0.234 40.501 40.800 -0.110 0.000 0.947 314 D HN 0.267 nan 8.370 nan 0.000 0.494 315 N N 0.446 119.141 118.700 -0.009 0.000 2.216 315 N HA -0.112 4.628 4.740 -0.001 0.000 0.183 315 N C 1.014 176.533 175.510 0.015 0.000 1.017 315 N CA 1.066 54.161 53.050 0.075 0.000 0.861 315 N CB 0.139 38.716 38.487 0.150 0.000 0.986 315 N HN -0.048 nan 8.380 nan 0.000 0.428 316 D N -0.949 119.489 120.400 0.064 0.000 2.149 316 D HA -0.100 4.539 4.640 -0.001 0.000 0.201 316 D C 1.239 177.608 176.300 0.114 0.000 0.972 316 D CA 0.673 54.766 54.000 0.155 0.000 0.835 316 D CB -0.169 40.715 40.800 0.140 0.000 0.966 316 D HN 0.358 nan 8.370 nan 0.000 0.476 317 F N 0.158 120.012 119.950 -0.159 0.000 2.582 317 F HA 0.206 4.732 4.527 -0.001 0.000 0.290 317 F C 1.677 177.253 175.800 -0.374 0.000 1.115 317 F CA 0.375 58.268 58.000 -0.177 0.000 1.445 317 F CB 0.355 39.274 39.000 -0.134 0.000 1.126 317 F HN -0.192 nan 8.300 nan 0.000 0.574 318 I N -1.888 118.341 120.570 -0.568 0.000 3.523 318 I HA -0.040 4.129 4.170 -0.001 0.000 0.244 318 I C 1.489 177.128 176.117 -0.796 0.000 1.110 318 I CA 0.310 61.136 61.300 -0.790 0.000 1.517 318 I CB -0.709 36.688 38.000 -1.005 0.000 1.505 318 I HN -0.118 nan 8.210 nan 0.000 0.460 319 Y N 0.257 120.357 120.300 -0.333 0.000 2.231 319 Y HA 0.028 4.577 4.550 -0.001 0.000 0.294 319 Y C 0.839 176.705 175.900 -0.056 0.000 1.120 319 Y CA 0.982 59.004 58.100 -0.130 0.000 1.141 319 Y CB -0.381 38.119 38.460 0.066 0.000 1.022 319 Y HN 0.175 nan 8.280 nan 0.000 0.523 320 H N -1.008 118.165 119.070 0.171 0.000 2.969 320 H HA -0.155 4.400 4.556 -0.001 0.000 0.269 320 H C -0.917 174.484 175.328 0.122 0.000 1.230 320 H CA -0.148 55.963 56.048 0.106 0.000 1.123 320 H CB -1.733 28.058 29.762 0.047 0.000 1.289 320 H HN 0.257 nan 8.280 nan 0.000 0.364 321 D N 1.165 121.725 120.400 0.267 0.000 2.488 321 D HA 0.042 4.681 4.640 -0.001 0.000 0.238 321 D C 0.993 177.379 176.300 0.144 0.000 1.138 321 D CA 0.047 54.162 54.000 0.190 0.000 0.873 321 D CB 0.497 41.417 40.800 0.201 0.000 1.183 321 D HN 0.386 nan 8.370 nan 0.000 0.458 322 R N 1.517 122.076 120.500 0.098 0.000 2.401 322 R HA 0.222 4.561 4.340 -0.001 0.000 0.299 322 R C -1.198 175.141 176.300 0.064 0.000 1.064 322 R CA -0.387 55.755 56.100 0.069 0.000 1.000 322 R CB 0.406 30.734 30.300 0.046 0.000 0.973 322 R HN 0.132 nan 8.270 nan 0.000 0.438 323 V N 8.450 128.401 119.914 0.061 0.000 2.405 323 V HA 0.250 4.369 4.120 -0.001 0.000 0.264 323 V C -1.540 174.575 176.094 0.033 0.000 1.048 323 V CA -1.403 60.929 62.300 0.053 0.000 0.966 323 V CB 0.560 32.416 31.823 0.056 0.000 1.015 323 V HN 0.926 nan 8.190 nan 0.000 0.477 324 P HA 0.237 nan 4.420 nan 0.000 0.274 324 P C -0.640 176.662 177.300 0.003 0.000 1.237 324 P CA -0.510 62.596 63.100 0.011 0.000 0.793 324 P CB 0.831 32.535 31.700 0.006 0.000 0.977 325 D N 0.650 121.047 120.400 -0.006 0.000 2.339 325 D HA 0.093 4.732 4.640 -0.001 0.000 0.245 325 D C 1.727 178.006 176.300 -0.035 0.000 1.115 325 D CA -0.329 53.660 54.000 -0.018 0.000 0.917 325 D CB 0.738 41.528 40.800 -0.017 0.000 1.192 325 D HN 0.254 nan 8.370 nan 0.000 0.428 326 L N 1.209 122.392 121.223 -0.065 0.000 2.042 326 L HA -0.240 4.099 4.340 -0.001 0.000 0.210 326 L C 2.268 179.092 176.870 -0.076 0.000 1.076 326 L CA 1.459 56.236 54.840 -0.105 0.000 0.749 326 L CB -0.503 41.420 42.059 -0.225 0.000 0.893 326 L HN 0.474 nan 8.230 nan 0.000 0.432 327 K N -1.100 119.265 120.400 -0.059 0.000 2.442 327 K HA -0.116 4.203 4.320 -0.001 0.000 0.198 327 K C 0.674 177.259 176.600 -0.025 0.000 1.042 327 K CA 1.248 57.513 56.287 -0.038 0.000 0.958 327 K CB -0.128 32.355 32.500 -0.028 0.000 0.766 327 K HN 0.243 nan 8.250 nan 0.000 0.474 328 D N 0.936 121.322 120.400 -0.023 0.000 2.339 328 D HA 0.127 4.767 4.640 -0.001 0.000 0.217 328 D C 0.220 176.512 176.300 -0.013 0.000 1.050 328 D CA 0.200 54.191 54.000 -0.015 0.000 0.856 328 D CB 0.219 41.013 40.800 -0.011 0.000 0.922 328 D HN 0.188 nan 8.370 nan 0.000 0.518 329 L N 1.426 122.639 121.223 -0.016 0.000 2.334 329 L HA 0.194 4.533 4.340 -0.001 0.000 0.277 329 L C 0.657 177.522 176.870 -0.007 0.000 1.075 329 L CA -0.802 54.032 54.840 -0.010 0.000 0.804 329 L CB 1.152 43.206 42.059 -0.008 0.000 1.174 329 L HN -0.234 nan 8.230 nan 0.000 0.438 330 D N 2.547 122.944 120.400 -0.004 0.000 2.449 330 D HA 0.082 4.721 4.640 -0.001 0.000 0.236 330 D C -2.072 174.231 176.300 0.005 0.000 1.149 330 D CA -0.514 53.485 54.000 -0.001 0.000 0.878 330 D CB 0.298 41.096 40.800 -0.002 0.000 1.198 330 D HN 0.262 nan 8.370 nan 0.000 0.446 331 P HA 0.093 nan 4.420 nan 0.000 0.268 331 P C 0.070 177.380 177.300 0.017 0.000 1.205 331 P CA -0.059 63.048 63.100 0.012 0.000 0.771 331 P CB 0.527 32.232 31.700 0.008 0.000 0.858 332 I N 1.416 122.002 120.570 0.028 0.000 2.634 332 I HA 0.160 4.330 4.170 -0.001 0.000 0.284 332 I C 1.614 177.741 176.117 0.017 0.000 1.124 332 I CA 0.105 61.423 61.300 0.030 0.000 1.417 332 I CB 0.351 38.380 38.000 0.047 0.000 1.396 332 I HN 0.418 nan 8.210 nan 0.000 0.571 333 G N 4.754 113.562 108.800 0.013 0.000 2.570 333 G HA2 0.335 4.294 3.960 -0.001 0.000 0.276 333 G HA3 0.335 4.294 3.960 -0.001 0.000 0.276 333 G C -0.640 174.257 174.900 -0.006 0.000 1.346 333 G CA -0.345 44.756 45.100 0.002 0.000 1.034 333 G HN 0.554 nan 8.290 nan 0.000 0.512 334 K N -1.225 119.165 120.400 -0.017 0.000 2.468 334 K HA 0.652 4.972 4.320 -0.001 0.000 0.252 334 K C -0.844 175.737 176.600 -0.033 0.000 0.932 334 K CA -0.271 55.995 56.287 -0.036 0.000 0.794 334 K CB 2.365 34.830 32.500 -0.059 0.000 1.241 334 K HN 0.749 nan 8.250 nan 0.000 0.428 335 A N 1.440 124.240 122.820 -0.033 0.000 2.437 335 A HA 0.548 4.867 4.320 -0.001 0.000 0.293 335 A C -1.130 176.445 177.584 -0.015 0.000 1.038 335 A CA -0.595 51.429 52.037 -0.022 0.000 0.708 335 A CB 1.741 20.734 19.000 -0.011 0.000 1.251 335 A HN 0.489 nan 8.150 nan 0.000 0.409 336 T N 1.960 116.509 114.554 -0.007 0.000 2.829 336 T HA 0.598 4.947 4.350 -0.001 0.000 0.282 336 T C 0.002 174.691 174.700 -0.017 0.000 0.990 336 T CA -0.305 61.819 62.100 0.040 0.000 1.028 336 T CB 0.272 69.210 68.868 0.116 0.000 0.951 336 T HN 0.514 nan 8.240 nan 0.000 0.460 337 L N 4.646 125.834 121.223 -0.059 0.000 3.202 337 L HA 0.507 4.846 4.340 -0.001 0.000 0.278 337 L C -0.637 176.034 176.870 -0.331 0.000 1.268 337 L CA -0.199 54.458 54.840 -0.304 0.000 1.034 337 L CB 1.051 42.759 42.059 -0.585 0.000 1.407 337 L HN 0.351 nan 8.230 nan 0.000 0.581 338 V N 0.244 120.128 119.914 -0.051 0.000 2.932 338 V HA 0.469 4.588 4.120 -0.001 0.000 0.307 338 V C -1.048 175.071 176.094 0.042 0.000 1.147 338 V CA -0.649 61.693 62.300 0.070 0.000 0.951 338 V CB 3.261 35.196 31.823 0.187 0.000 1.031 338 V HN 0.151 nan 8.190 nan 0.000 0.426 339 K N 2.008 122.429 120.400 0.035 0.000 2.532 339 K HA 0.584 4.903 4.320 -0.001 0.000 0.265 339 K C -0.958 175.640 176.600 -0.003 0.000 0.948 339 K CA -0.517 55.774 56.287 0.007 0.000 0.842 339 K CB 2.296 34.803 32.500 0.012 0.000 1.392 339 K HN 0.605 nan 8.250 nan 0.000 0.436 340 S N 1.790 117.473 115.700 -0.029 0.000 2.455 340 S HA 0.098 4.567 4.470 -0.001 0.000 0.278 340 S C -0.645 173.937 174.600 -0.029 0.000 1.216 340 S CA -0.314 57.862 58.200 -0.040 0.000 1.055 340 S CB 0.638 63.807 63.200 -0.052 0.000 0.939 340 S HN 0.495 nan 8.310 nan 0.000 0.494 341 T N 6.879 121.416 114.554 -0.027 0.000 2.793 341 T HA 0.143 4.492 4.350 -0.001 0.000 0.289 341 T C -2.165 172.504 174.700 -0.053 0.000 0.956 341 T CA -0.831 61.262 62.100 -0.011 0.000 1.177 341 T CB -0.159 68.740 68.868 0.050 0.000 0.897 341 T HN 0.329 nan 8.240 nan 0.000 0.533 342 P HA 0.118 nan 4.420 nan 0.000 0.267 342 P C -0.587 176.667 177.300 -0.076 0.000 1.200 342 P CA -0.381 62.700 63.100 -0.031 0.000 0.772 342 P CB 0.400 32.099 31.700 -0.001 0.000 0.855 343 V N 4.412 124.230 119.914 -0.159 0.000 2.304 343 V HA 0.181 4.301 4.120 -0.001 0.000 0.262 343 V C 0.060 176.048 176.094 -0.177 0.000 1.061 343 V CA -0.218 61.921 62.300 -0.268 0.000 0.872 343 V CB -0.401 31.019 31.823 -0.671 0.000 1.077 343 V HN 0.483 nan 8.190 nan 0.000 0.480 344 N N 3.960 122.621 118.700 -0.066 0.000 2.518 344 N HA 0.292 5.031 4.740 -0.001 0.000 0.254 344 N C -0.248 175.247 175.510 -0.025 0.000 0.979 344 N CA -0.377 52.655 53.050 -0.030 0.000 0.930 344 N CB 2.248 40.732 38.487 -0.005 0.000 1.152 344 N HN 0.518 nan 8.380 nan 0.000 0.505 345 V N 1.089 120.981 119.914 -0.038 0.000 2.599 345 V HA 0.325 4.444 4.120 -0.001 0.000 0.300 345 V C -1.809 174.237 176.094 -0.080 0.000 1.034 345 V CA -1.058 61.189 62.300 -0.088 0.000 1.115 345 V CB -0.262 31.466 31.823 -0.159 0.000 0.934 345 V HN 0.466 nan 8.190 nan 0.000 0.485 346 P HA 0.466 nan 4.420 nan 0.000 0.290 346 P C 0.510 177.756 177.300 -0.089 0.000 1.276 346 P CA -0.630 62.339 63.100 -0.218 0.000 0.808 346 P CB 1.618 33.195 31.700 -0.205 0.000 0.966 347 I N -0.610 119.917 120.570 -0.073 0.000 3.860 347 I HA 0.105 4.275 4.170 -0.001 0.000 0.319 347 I C 0.612 176.699 176.117 -0.049 0.000 1.279 347 I CA -0.234 61.059 61.300 -0.012 0.000 1.220 347 I CB -0.103 37.944 38.000 0.079 0.000 1.027 347 I HN 0.201 nan 8.210 nan 0.000 0.428 348 S N 0.219 115.889 115.700 -0.050 0.000 2.646 348 S HA 0.278 4.747 4.470 -0.001 0.000 0.276 348 S C 0.775 175.397 174.600 0.036 0.000 1.222 348 S CA -0.443 57.754 58.200 -0.006 0.000 1.014 348 S CB 2.260 65.488 63.200 0.046 0.000 0.991 348 S HN 0.210 nan 8.310 nan 0.000 0.533 349 Q N 1.009 120.830 119.800 0.035 0.000 2.050 349 Q HA 0.108 4.448 4.340 -0.001 0.000 0.202 349 Q C 0.032 176.071 176.000 0.064 0.000 0.980 349 Q CA 1.767 57.589 55.803 0.033 0.000 0.840 349 Q CB -0.111 28.634 28.738 0.012 0.000 0.898 349 Q HN 0.796 nan 8.270 nan 0.000 0.424 350 K N -0.277 120.178 120.400 0.092 0.000 2.920 350 K HA 0.147 4.466 4.320 -0.001 0.000 0.175 350 K C -1.276 175.398 176.600 0.124 0.000 1.099 350 K CA -0.491 55.848 56.287 0.086 0.000 0.939 350 K CB 0.381 32.906 32.500 0.042 0.000 1.148 350 K HN -0.003 nan 8.250 nan 0.000 0.613 351 F N 1.801 121.755 119.950 0.006 0.000 2.504 351 F HA 0.133 4.659 4.527 -0.002 0.000 0.369 351 F C 0.208 176.012 175.800 0.007 0.000 1.082 351 F CA 0.415 58.421 58.000 0.010 0.000 1.216 351 F CB 1.118 40.127 39.000 0.014 0.000 1.108 351 F HN 0.045 nan 8.300 nan 0.000 0.554 352 T N 6.146 120.286 114.554 -0.690 0.000 2.912 352 T HA 0.132 4.481 4.350 -0.001 0.000 0.326 352 T C -1.012 173.108 174.700 -0.966 0.000 1.080 352 T CA -0.766 60.923 62.100 -0.685 0.000 1.000 352 T CB -0.289 68.400 68.868 -0.299 0.000 1.008 352 T HN 0.674 nan 8.240 nan 0.000 0.473 353 D N 4.346 124.106 120.400 -1.067 0.000 2.382 353 D HA 0.046 4.686 4.640 -0.001 0.000 0.259 353 D C 1.293 177.421 176.300 -0.287 0.000 1.224 353 D CA -0.163 53.520 54.000 -0.529 0.000 0.894 353 D CB 0.664 41.367 40.800 -0.161 0.000 1.127 353 D HN 0.560 nan 8.370 nan 0.000 0.487 354 L N 3.080 124.167 121.223 -0.226 0.000 2.551 354 L HA -0.023 4.316 4.340 -0.001 0.000 0.228 354 L C 0.553 176.957 176.870 -0.777 0.000 1.153 354 L CA 0.440 55.001 54.840 -0.465 0.000 0.851 354 L CB -0.275 41.465 42.059 -0.531 0.000 0.959 354 L HN 0.386 nan 8.230 nan 0.000 0.451 355 F N -1.595 118.230 119.950 -0.209 0.000 2.749 355 F HA 0.153 4.680 4.527 -0.001 0.000 0.380 355 F C 1.513 177.217 175.800 -0.158 0.000 1.365 355 F CA -0.501 57.326 58.000 -0.289 0.000 1.186 355 F CB 0.163 39.090 39.000 -0.122 0.000 1.080 355 F HN -0.144 nan 8.300 nan 0.000 0.513 356 E N 1.606 121.783 120.200 -0.038 0.000 2.077 356 E HA -0.166 4.183 4.350 -0.001 0.000 0.193 356 E C 1.603 178.244 176.600 0.068 0.000 0.989 356 E CA 1.765 58.173 56.400 0.013 0.000 0.800 356 E CB 0.062 29.738 29.700 -0.040 0.000 0.746 356 E HN 0.135 nan 8.360 nan 0.000 0.452 357 K N 0.016 120.471 120.400 0.092 0.000 2.525 357 K HA 0.054 4.373 4.320 -0.001 0.000 0.192 357 K C 1.054 177.846 176.600 0.320 0.000 1.029 357 K CA 0.140 56.548 56.287 0.203 0.000 1.029 357 K CB -0.184 32.477 32.500 0.269 0.000 0.814 357 K HN 0.347 nan 8.250 nan 0.000 0.503 358 M N 0.000 119.795 119.600 0.326 0.000 2.572 358 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 358 M CA 0.000 55.556 55.300 0.427 0.000 0.988 358 M CB 0.000 32.858 32.600 0.430 0.000 1.302 358 M HN 0.000 nan 8.290 nan 0.000 0.411