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 2rkj_1_F DATA FIRST_RESID 39 DATA SEQUENCE PKYTAKINEA EENWQARAEA IKKGKKQNTW DLFEERGYVK DTAGTKEHIA DATA SEQUENCE ELMRTRRIGA YVGIDPTAPS LHVGHLLPLM PLFWMYLEGY KAFTLIGGST DATA SEQUENCE AKIGDPTGXX XXXXXXXXXD ATMNMTKIHY QLKKLWENVD TQMRARGYEA DATA SEQUENCE DWARKRGIVN NNHWWNKQPM LEVLRRVGHA LRIGPMLSRD TVKNKMTQGD DATA SEQUENCE GVSFAEFTYP IMQGWDWFEL FYQQGVQMQI GGSDQYGNII SGLEVVKAAR DATA SEQUENCE ESEPDPQERK YVTPKTALDE CVGFTVPLLT DSSGAKFGKS AGNAIWLDPY DATA SEQUENCE QTSVFDFYGY FVRRSDQEVE NLLKLFTFMP ISEITKTMEE HIKDPSKRVA DATA SEQUENCE QHTLAREVVT LVHGKQEASA AEDQHRMM 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 39 P HA 0.000 nan 4.420 nan 0.000 0.216 39 P C 0.000 177.320 177.300 0.033 0.000 1.155 39 P CA 0.000 63.123 63.100 0.038 0.000 0.800 39 P CB 0.000 31.739 31.700 0.066 0.000 0.726 40 K N 0.096 120.518 120.400 0.037 0.000 2.009 40 K HA -0.264 4.058 4.320 0.003 0.000 0.210 40 K C 1.848 178.437 176.600 -0.017 0.000 1.049 40 K CA 1.703 57.995 56.287 0.008 0.000 0.929 40 K CB -0.915 31.602 32.500 0.028 0.000 0.714 40 K HN 0.385 nan 8.250 nan 0.000 0.440 41 Y N 2.767 123.044 120.300 -0.038 0.000 2.132 41 Y HA -0.331 4.221 4.550 0.003 0.000 0.280 41 Y C 2.111 177.924 175.900 -0.144 0.000 1.193 41 Y CA 2.560 60.633 58.100 -0.045 0.000 1.157 41 Y CB -0.775 37.700 38.460 0.025 0.000 0.966 41 Y HN 0.208 nan 8.280 nan 0.000 0.511 42 T N 0.704 115.243 114.554 -0.025 0.000 2.580 42 T HA -0.305 4.047 4.350 0.003 0.000 0.265 42 T C 2.110 176.658 174.700 -0.253 0.000 1.063 42 T CA 2.146 64.187 62.100 -0.099 0.000 1.170 42 T CB -1.074 67.794 68.868 -0.001 0.000 0.863 42 T HN 0.551 nan 8.240 nan 0.000 0.418 43 A N 1.536 124.240 122.820 -0.194 0.000 1.997 43 A HA -0.233 4.089 4.320 0.003 0.000 0.221 43 A C 2.232 179.608 177.584 -0.347 0.000 1.172 43 A CA 1.977 53.888 52.037 -0.210 0.000 0.645 43 A CB -0.568 18.346 19.000 -0.143 0.000 0.813 43 A HN 0.504 nan 8.150 nan 0.000 0.454 44 K N -0.882 119.204 120.400 -0.522 0.000 1.991 44 K HA -0.115 4.207 4.320 0.003 0.000 0.212 44 K C 1.955 177.931 176.600 -1.041 0.000 1.049 44 K CA 1.608 57.380 56.287 -0.859 0.000 0.932 44 K CB -0.436 31.339 32.500 -1.209 0.000 0.717 44 K HN 0.571 nan 8.250 nan 0.000 0.441 45 I N 1.690 121.575 120.570 -1.142 0.000 2.315 45 I HA -0.349 3.823 4.170 0.003 0.000 0.251 45 I C 1.982 177.841 176.117 -0.430 0.000 1.125 45 I CA 1.274 62.084 61.300 -0.815 0.000 1.392 45 I CB -0.079 37.595 38.000 -0.543 0.000 1.065 45 I HN 0.254 nan 8.210 nan 0.000 0.424 46 N N 0.686 119.171 118.700 -0.357 0.000 2.142 46 N HA -0.238 4.504 4.740 0.003 0.000 0.186 46 N C 1.675 177.080 175.510 -0.174 0.000 1.023 46 N CA 1.426 54.353 53.050 -0.206 0.000 0.852 46 N CB -0.082 38.307 38.487 -0.162 0.000 0.998 46 N HN 0.485 nan 8.380 nan 0.000 0.424 47 E N 0.875 120.938 120.200 -0.229 0.000 2.019 47 E HA -0.182 4.170 4.350 0.003 0.000 0.208 47 E C 1.829 178.374 176.600 -0.091 0.000 1.030 47 E CA 2.037 58.343 56.400 -0.156 0.000 0.856 47 E CB -0.395 29.187 29.700 -0.197 0.000 0.781 47 E HN 0.306 nan 8.360 nan 0.000 0.471 48 A N 0.422 123.178 122.820 -0.107 0.000 1.997 48 A HA -0.312 4.010 4.320 0.003 0.000 0.221 48 A C 2.102 179.703 177.584 0.028 0.000 1.172 48 A CA 2.159 54.191 52.037 -0.007 0.000 0.645 48 A CB -0.888 18.120 19.000 0.013 0.000 0.813 48 A HN 0.429 nan 8.150 nan 0.000 0.454 49 E N 0.524 120.708 120.200 -0.026 0.000 2.023 49 E HA -0.204 4.148 4.350 0.003 0.000 0.196 49 E C 1.820 178.480 176.600 0.099 0.000 1.003 49 E CA 2.028 58.443 56.400 0.025 0.000 0.809 49 E CB -0.517 29.166 29.700 -0.027 0.000 0.755 49 E HN 0.719 nan 8.360 nan 0.000 0.449 50 E N 0.046 120.271 120.200 0.041 0.000 2.065 50 E HA -0.249 4.103 4.350 0.003 0.000 0.201 50 E C 2.017 178.658 176.600 0.069 0.000 1.016 50 E CA 1.626 58.051 56.400 0.042 0.000 0.818 50 E CB -0.401 29.302 29.700 0.005 0.000 0.749 50 E HN 0.320 nan 8.360 nan 0.000 0.453 51 N N 0.633 119.379 118.700 0.077 0.000 2.061 51 N HA -0.212 4.530 4.740 0.003 0.000 0.193 51 N C 1.287 176.873 175.510 0.127 0.000 1.030 51 N CA 1.195 54.297 53.050 0.087 0.000 0.856 51 N CB -0.482 38.065 38.487 0.100 0.000 1.023 51 N HN 0.346 nan 8.380 nan 0.000 0.424 52 W N 1.423 122.701 121.300 -0.036 0.000 2.313 52 W HA -0.249 4.412 4.660 0.003 0.000 0.293 52 W C 1.291 177.796 176.519 -0.023 0.000 1.216 52 W CA 1.187 58.507 57.345 -0.042 0.000 1.223 52 W CB 0.084 29.513 29.460 -0.053 0.000 1.138 52 W HN 0.228 nan 8.180 nan 0.000 0.535 53 Q N -0.199 119.635 119.800 0.056 0.000 2.123 53 Q HA -0.096 4.246 4.340 0.003 0.000 0.199 53 Q C 2.406 178.357 176.000 -0.081 0.000 0.966 53 Q CA 1.582 57.368 55.803 -0.028 0.000 0.845 53 Q CB -1.055 27.698 28.738 0.025 0.000 0.907 53 Q HN 0.324 nan 8.270 nan 0.000 0.439 54 A N 1.351 124.137 122.820 -0.055 0.000 1.908 54 A HA -0.217 4.105 4.320 0.003 0.000 0.218 54 A C 2.181 179.699 177.584 -0.110 0.000 1.181 54 A CA 1.762 53.762 52.037 -0.061 0.000 0.627 54 A CB -0.500 18.481 19.000 -0.033 0.000 0.818 54 A HN 0.277 nan 8.150 nan 0.000 0.445 55 R N -0.583 119.807 120.500 -0.183 0.000 2.115 55 R HA 0.034 4.376 4.340 0.003 0.000 0.226 55 R C 2.216 178.323 176.300 -0.322 0.000 1.100 55 R CA 1.147 57.087 56.100 -0.267 0.000 0.980 55 R CB -0.345 29.715 30.300 -0.400 0.000 0.875 55 R HN 0.422 nan 8.270 nan 0.000 0.445 56 A N 0.840 123.437 122.820 -0.372 0.000 1.972 56 A HA -0.208 4.114 4.320 0.003 0.000 0.219 56 A C 1.937 179.430 177.584 -0.153 0.000 1.169 56 A CA 1.747 53.609 52.037 -0.292 0.000 0.635 56 A CB -0.403 18.456 19.000 -0.235 0.000 0.810 56 A HN 0.471 nan 8.150 nan 0.000 0.446 57 E N 0.318 120.446 120.200 -0.121 0.000 2.046 57 E HA 0.006 4.358 4.350 0.003 0.000 0.190 57 E C 2.016 178.576 176.600 -0.065 0.000 0.982 57 E CA 1.511 57.866 56.400 -0.074 0.000 0.800 57 E CB -0.547 29.119 29.700 -0.057 0.000 0.756 57 E HN 0.421 nan 8.360 nan 0.000 0.449 58 A N 0.846 123.619 122.820 -0.078 0.000 1.927 58 A HA -0.212 4.110 4.320 0.003 0.000 0.220 58 A C 2.353 179.908 177.584 -0.048 0.000 1.185 58 A CA 1.900 53.902 52.037 -0.059 0.000 0.639 58 A CB -0.868 18.093 19.000 -0.066 0.000 0.820 58 A HN 0.406 nan 8.150 nan 0.000 0.451 59 I N -1.095 119.439 120.570 -0.061 0.000 2.353 59 I HA -0.192 3.980 4.170 0.003 0.000 0.248 59 I C 2.442 178.544 176.117 -0.024 0.000 1.119 59 I CA 1.675 62.953 61.300 -0.036 0.000 1.417 59 I CB -0.257 37.719 38.000 -0.041 0.000 1.078 59 I HN 0.328 nan 8.210 nan 0.000 0.421 60 K N 1.454 121.834 120.400 -0.034 0.000 2.283 60 K HA -0.097 4.224 4.320 0.003 0.000 0.202 60 K C 1.116 177.706 176.600 -0.017 0.000 1.048 60 K CA 1.249 57.523 56.287 -0.022 0.000 0.948 60 K CB 0.207 32.690 32.500 -0.028 0.000 0.742 60 K HN 0.178 nan 8.250 nan 0.000 0.458 61 K N -0.308 120.080 120.400 -0.019 0.000 2.676 61 K HA 0.139 4.461 4.320 0.003 0.000 0.205 61 K C -0.789 175.805 176.600 -0.011 0.000 1.084 61 K CA 0.205 56.484 56.287 -0.014 0.000 1.057 61 K CB 1.453 33.943 32.500 -0.016 0.000 0.791 61 K HN 0.277 nan 8.250 nan 0.000 0.484 62 G N 2.356 111.151 108.800 -0.009 0.000 2.330 62 G HA2 -0.287 3.675 3.960 0.003 0.000 0.239 62 G HA3 -0.287 3.675 3.960 0.003 0.000 0.239 62 G C 0.089 174.986 174.900 -0.007 0.000 0.818 62 G CA 0.497 45.594 45.100 -0.004 0.000 1.189 62 G HN 0.417 nan 8.290 nan 0.000 0.337 63 K N -0.322 120.072 120.400 -0.010 0.000 2.648 63 K HA 0.193 4.515 4.320 0.003 0.000 0.194 63 K C 0.597 177.193 176.600 -0.007 0.000 1.721 63 K CA 0.265 56.545 56.287 -0.010 0.000 1.183 63 K CB 0.988 33.477 32.500 -0.018 0.000 1.618 63 K HN 0.369 nan 8.250 nan 0.000 0.595 64 K N 1.602 121.996 120.400 -0.009 0.000 2.553 64 K HA 0.202 4.524 4.320 0.003 0.000 0.250 64 K C -1.543 175.063 176.600 0.011 0.000 0.953 64 K CA -0.468 55.821 56.287 0.002 0.000 0.800 64 K CB 2.075 34.568 32.500 -0.011 0.000 1.243 64 K HN -0.046 nan 8.250 nan 0.000 0.435 65 Q N 2.982 122.800 119.800 0.031 0.000 2.286 65 Q HA -0.065 4.276 4.340 0.003 0.000 0.290 65 Q C -0.402 175.619 176.000 0.036 0.000 1.049 65 Q CA 0.394 56.217 55.803 0.034 0.000 0.923 65 Q CB 0.437 29.199 28.738 0.042 0.000 1.183 65 Q HN 0.553 nan 8.270 nan 0.000 0.383 66 N N 2.564 121.285 118.700 0.034 0.000 2.483 66 N HA -0.058 4.684 4.740 0.003 0.000 0.264 66 N C 0.500 176.022 175.510 0.021 0.000 1.197 66 N CA 0.097 53.176 53.050 0.048 0.000 0.927 66 N CB 0.735 39.273 38.487 0.084 0.000 1.065 66 N HN 0.661 nan 8.380 nan 0.000 0.461 67 T N 3.381 117.942 114.554 0.012 0.000 2.653 67 T HA -0.261 4.091 4.350 0.003 0.000 0.267 67 T C 1.393 175.784 174.700 -0.516 0.000 1.037 67 T CA 1.433 63.420 62.100 -0.188 0.000 1.159 67 T CB -0.405 68.347 68.868 -0.195 0.000 0.859 67 T HN 0.759 nan 8.240 nan 0.000 0.449 68 W N 2.157 123.166 121.300 -0.485 0.000 2.425 68 W HA -0.114 4.548 4.660 0.003 0.000 0.277 68 W C 1.379 177.809 176.519 -0.149 0.000 1.231 68 W CA 1.086 58.192 57.345 -0.398 0.000 1.248 68 W CB -0.262 29.089 29.460 -0.181 0.000 1.117 68 W HN 0.287 nan 8.180 nan 0.000 0.568 69 D N 1.022 121.361 120.400 -0.102 0.000 2.149 69 D HA -0.168 4.474 4.640 0.003 0.000 0.201 69 D C 2.244 178.442 176.300 -0.170 0.000 0.972 69 D CA 1.260 55.184 54.000 -0.126 0.000 0.835 69 D CB -0.447 40.358 40.800 0.008 0.000 0.966 69 D HN 0.249 nan 8.370 nan 0.000 0.476 70 L N -0.043 121.100 121.223 -0.133 0.000 2.265 70 L HA -0.108 4.234 4.340 0.003 0.000 0.215 70 L C 2.121 178.973 176.870 -0.032 0.000 1.117 70 L CA 0.857 55.644 54.840 -0.089 0.000 0.782 70 L CB -0.208 41.826 42.059 -0.041 0.000 0.914 70 L HN -0.026 nan 8.230 nan 0.000 0.441 71 F N 0.090 119.828 119.950 -0.354 0.000 2.037 71 F HA -0.206 4.322 4.527 0.003 0.000 0.291 71 F C 2.496 178.027 175.800 -0.449 0.000 1.137 71 F CA 1.111 58.843 58.000 -0.447 0.000 1.178 71 F CB -0.155 38.352 39.000 -0.821 0.000 0.995 71 F HN 0.017 nan 8.300 nan 0.000 0.472 72 E N 0.056 119.959 120.200 -0.496 0.000 2.204 72 E HA -0.229 4.123 4.350 0.003 0.000 0.195 72 E C 2.035 178.498 176.600 -0.228 0.000 0.990 72 E CA 0.700 56.853 56.400 -0.412 0.000 0.821 72 E CB -0.056 29.367 29.700 -0.461 0.000 0.750 72 E HN 0.289 nan 8.360 nan 0.000 0.477 73 E N 1.162 121.249 120.200 -0.189 0.000 2.028 73 E HA -0.138 4.214 4.350 0.003 0.000 0.190 73 E C 1.435 177.945 176.600 -0.151 0.000 0.984 73 E CA 0.948 57.267 56.400 -0.136 0.000 0.800 73 E CB 0.074 29.711 29.700 -0.106 0.000 0.758 73 E HN 0.155 nan 8.360 nan 0.000 0.448 74 R N -0.207 120.194 120.500 -0.164 0.000 2.328 74 R HA 0.080 4.422 4.340 0.003 0.000 0.206 74 R C 0.900 176.952 176.300 -0.412 0.000 0.990 74 R CA 0.504 56.442 56.100 -0.269 0.000 1.085 74 R CB -0.298 29.829 30.300 -0.288 0.000 0.998 74 R HN 0.279 nan 8.270 nan 0.000 0.484 75 G N 0.882 109.514 108.800 -0.281 0.000 2.338 75 G HA2 -0.296 3.666 3.960 0.003 0.000 0.296 75 G HA3 -0.296 3.666 3.960 0.003 0.000 0.296 75 G C 0.061 174.764 174.900 -0.329 0.000 1.040 75 G CA 0.100 45.036 45.100 -0.273 0.000 1.004 75 G HN 0.443 nan 8.290 nan 0.000 0.509 76 Y N -1.155 118.996 120.300 -0.249 0.000 2.510 76 Y HA 0.304 4.856 4.550 0.003 0.000 0.273 76 Y C 1.667 177.474 175.900 -0.154 0.000 1.119 76 Y CA 0.599 58.552 58.100 -0.245 0.000 1.286 76 Y CB 0.709 38.936 38.460 -0.388 0.000 1.061 76 Y HN 0.283 nan 8.280 nan 0.000 0.542 77 V N 0.322 120.198 119.914 -0.064 0.000 2.472 77 V HA 0.284 4.406 4.120 0.003 0.000 0.290 77 V C 0.478 176.578 176.094 0.010 0.000 1.037 77 V CA -0.755 61.539 62.300 -0.011 0.000 0.908 77 V CB 1.996 33.706 31.823 -0.188 0.000 0.985 77 V HN 0.049 nan 8.190 nan 0.000 0.454 78 K N 1.386 121.833 120.400 0.077 0.000 2.424 78 K HA 0.279 4.601 4.320 0.003 0.000 0.200 78 K C -0.353 176.278 176.600 0.052 0.000 1.279 78 K CA 0.174 56.483 56.287 0.037 0.000 0.918 78 K CB 0.755 33.264 32.500 0.016 0.000 1.287 78 K HN 0.930 nan 8.250 nan 0.000 0.502 79 D N -0.941 119.531 120.400 0.119 0.000 2.523 79 D HA 0.286 4.928 4.640 0.003 0.000 0.236 79 D C -1.284 175.228 176.300 0.353 0.000 1.094 79 D CA -0.599 53.468 54.000 0.112 0.000 0.942 79 D CB 2.362 43.057 40.800 -0.176 0.000 1.447 79 D HN -0.110 nan 8.370 nan 0.000 0.479 80 T N -0.779 114.018 114.554 0.405 0.000 2.923 80 T HA 0.669 5.021 4.350 0.003 0.000 0.311 80 T C -1.831 173.109 174.700 0.401 0.000 1.183 80 T CA -0.624 61.747 62.100 0.450 0.000 1.020 80 T CB 1.265 70.364 68.868 0.386 0.000 1.165 80 T HN 0.454 nan 8.240 nan 0.000 0.482 81 A N 2.482 125.477 122.820 0.292 0.000 2.399 81 A HA 0.856 5.178 4.320 0.003 0.000 0.327 81 A C 0.550 178.181 177.584 0.078 0.000 1.367 81 A CA 0.210 52.342 52.037 0.158 0.000 0.842 81 A CB -0.371 18.673 19.000 0.073 0.000 1.142 81 A HN 1.730 nan 8.150 nan 0.000 0.495 82 G N 0.582 109.413 108.800 0.053 0.000 2.347 82 G HA2 0.342 4.304 3.960 0.003 0.000 0.477 82 G HA3 0.342 4.304 3.960 0.003 0.000 0.477 82 G C -0.479 174.431 174.900 0.016 0.000 1.349 82 G CA -0.433 44.649 45.100 -0.030 0.000 1.000 82 G HN 0.926 nan 8.290 nan 0.000 0.605 83 T N 1.810 116.402 114.554 0.065 0.000 2.870 83 T HA 0.308 4.660 4.350 0.003 0.000 0.300 83 T C 1.900 176.588 174.700 -0.020 0.000 0.989 83 T CA 0.374 62.522 62.100 0.079 0.000 1.139 83 T CB 1.394 70.340 68.868 0.129 0.000 0.920 83 T HN 0.755 nan 8.240 nan 0.000 0.537 84 K N 2.869 123.269 120.400 0.001 0.000 2.089 84 K HA -0.246 4.076 4.320 0.003 0.000 0.210 84 K C 1.450 177.959 176.600 -0.152 0.000 1.048 84 K CA 1.704 57.973 56.287 -0.029 0.000 0.926 84 K CB -0.198 32.393 32.500 0.153 0.000 0.714 84 K HN 0.534 nan 8.250 nan 0.000 0.448 85 E N 0.070 120.244 120.200 -0.042 0.000 2.216 85 E HA -0.121 4.231 4.350 0.003 0.000 0.192 85 E C 2.019 178.589 176.600 -0.050 0.000 0.988 85 E CA 0.578 56.952 56.400 -0.043 0.000 0.834 85 E CB -0.187 29.510 29.700 -0.005 0.000 0.772 85 E HN 0.342 nan 8.360 nan 0.000 0.479 86 H N 1.055 120.039 119.070 -0.145 0.000 2.253 86 H HA -0.095 4.462 4.556 0.003 0.000 0.296 86 H C 1.904 177.122 175.328 -0.183 0.000 1.067 86 H CA 1.798 57.773 56.048 -0.121 0.000 1.245 86 H CB -0.459 29.247 29.762 -0.093 0.000 1.364 86 H HN 0.139 nan 8.280 nan 0.000 0.494 87 I N 0.893 121.354 120.570 -0.182 0.000 2.315 87 I HA -0.285 3.887 4.170 0.003 0.000 0.251 87 I C 2.898 178.787 176.117 -0.379 0.000 1.125 87 I CA 1.060 62.124 61.300 -0.394 0.000 1.392 87 I CB -0.518 36.956 38.000 -0.877 0.000 1.065 87 I HN 0.279 nan 8.210 nan 0.000 0.424 88 A N 0.810 123.365 122.820 -0.441 0.000 1.828 88 A HA -0.271 4.051 4.320 0.003 0.000 0.215 88 A C 2.283 179.861 177.584 -0.011 0.000 1.203 88 A CA 2.048 53.965 52.037 -0.201 0.000 0.614 88 A CB -0.774 18.167 19.000 -0.098 0.000 0.844 88 A HN 0.373 nan 8.150 nan 0.000 0.445 89 E N -0.265 119.938 120.200 0.005 0.000 2.086 89 E HA -0.228 4.124 4.350 0.003 0.000 0.200 89 E C 1.783 178.445 176.600 0.102 0.000 1.012 89 E CA 1.636 58.063 56.400 0.045 0.000 0.812 89 E CB -0.578 29.135 29.700 0.022 0.000 0.743 89 E HN 0.404 nan 8.360 nan 0.000 0.453 90 L N -0.007 121.296 121.223 0.135 0.000 2.043 90 L HA -0.144 4.198 4.340 0.003 0.000 0.212 90 L C 2.207 179.237 176.870 0.265 0.000 1.075 90 L CA 1.963 56.921 54.840 0.198 0.000 0.752 90 L CB -0.389 41.791 42.059 0.201 0.000 0.891 90 L HN 0.282 nan 8.230 nan 0.000 0.432 91 M N -1.504 118.243 119.600 0.244 0.000 2.562 91 M HA -0.088 4.394 4.480 0.003 0.000 0.257 91 M C 2.187 178.715 176.300 0.380 0.000 1.099 91 M CA 0.859 56.392 55.300 0.390 0.000 1.099 91 M CB -0.339 32.423 32.600 0.271 0.000 1.427 91 M HN 0.318 nan 8.290 nan 0.000 0.489 92 R N 0.602 121.223 120.500 0.201 0.000 2.140 92 R HA -0.036 4.306 4.340 0.003 0.000 0.213 92 R C 1.523 177.827 176.300 0.007 0.000 1.059 92 R CA 1.544 57.670 56.100 0.043 0.000 1.000 92 R CB 0.263 30.570 30.300 0.011 0.000 0.910 92 R HN 0.310 nan 8.270 nan 0.000 0.455 93 T N -2.534 112.134 114.554 0.190 0.000 3.228 93 T HA 0.343 4.695 4.350 0.003 0.000 0.278 93 T C -0.025 174.954 174.700 0.465 0.000 1.014 93 T CA -0.606 61.646 62.100 0.253 0.000 0.904 93 T CB 0.113 69.073 68.868 0.153 0.000 1.110 93 T HN 0.040 nan 8.240 nan 0.000 0.541 94 R N 0.416 121.340 120.500 0.707 0.000 2.523 94 R HA 0.366 4.708 4.340 0.003 0.000 0.278 94 R C -0.401 176.057 176.300 0.263 0.000 1.150 94 R CA -0.582 55.773 56.100 0.424 0.000 0.987 94 R CB 1.078 31.557 30.300 0.299 0.000 1.232 94 R HN 0.095 nan 8.270 nan 0.000 0.424 95 R N 5.002 125.234 120.500 -0.447 0.000 4.160 95 R HA 0.045 4.387 4.340 0.003 0.000 0.216 95 R C 0.619 176.886 176.300 -0.055 0.000 2.009 95 R CA -0.136 55.470 56.100 -0.824 0.000 1.664 95 R CB -0.882 28.737 30.300 -1.134 0.000 1.216 95 R HN 0.540 nan 8.270 nan 0.000 0.648 96 I N -1.983 118.754 120.570 0.278 0.000 3.411 96 I HA 0.007 4.179 4.170 0.003 0.000 0.291 96 I C 0.425 176.792 176.117 0.418 0.000 1.273 96 I CA 0.516 62.035 61.300 0.364 0.000 1.366 96 I CB 0.362 38.612 38.000 0.416 0.000 1.327 96 I HN 0.099 nan 8.210 nan 0.000 0.596 97 G N 2.724 111.761 108.800 0.395 0.000 2.452 97 G HA2 0.828 4.790 3.960 0.003 0.000 0.324 97 G HA3 0.828 4.790 3.960 0.003 0.000 0.324 97 G C -1.273 173.883 174.900 0.426 0.000 1.214 97 G CA -0.335 45.040 45.100 0.458 0.000 0.947 97 G HN 1.168 nan 8.290 nan 0.000 0.478 98 A N 1.155 124.246 122.820 0.453 0.000 2.515 98 A HA 0.889 5.211 4.320 0.003 0.000 0.298 98 A C -1.208 176.617 177.584 0.402 0.000 1.059 98 A CA -0.807 51.435 52.037 0.341 0.000 0.698 98 A CB 1.372 20.538 19.000 0.277 0.000 1.289 98 A HN 1.644 nan 8.150 nan 0.000 0.404 99 Y N -0.788 119.514 120.300 0.003 0.000 2.638 99 Y HA 0.833 5.384 4.550 0.003 0.000 0.339 99 Y C -1.429 174.409 175.900 -0.103 0.000 1.084 99 Y CA -1.446 56.670 58.100 0.028 0.000 1.068 99 Y CB 1.600 40.068 38.460 0.013 0.000 1.294 99 Y HN 0.464 nan 8.280 nan 0.000 0.480 100 V N 2.284 122.074 119.914 -0.207 0.000 2.482 100 V HA 0.573 4.695 4.120 0.003 0.000 0.295 100 V C 0.206 176.181 176.094 -0.198 0.000 1.026 100 V CA -0.487 61.591 62.300 -0.371 0.000 0.856 100 V CB 1.218 32.890 31.823 -0.251 0.000 1.001 100 V HN 1.091 nan 8.190 nan 0.000 0.424 101 G N 5.198 113.819 108.800 -0.298 0.000 2.380 101 G HA2 0.636 4.598 3.960 0.003 0.000 0.262 101 G HA3 0.636 4.598 3.960 0.003 0.000 0.262 101 G C -0.618 174.274 174.900 -0.012 0.000 1.243 101 G CA -0.175 44.924 45.100 -0.003 0.000 0.865 101 G HN 0.630 nan 8.290 nan 0.000 0.513 102 I N 2.087 122.672 120.570 0.025 0.000 2.531 102 I HA 0.104 4.276 4.170 0.003 0.000 0.283 102 I C -1.134 175.000 176.117 0.027 0.000 1.083 102 I CA -0.729 60.533 61.300 -0.063 0.000 1.071 102 I CB 2.106 39.978 38.000 -0.212 0.000 1.210 102 I HN 0.360 nan 8.210 nan 0.000 0.450 103 D N 8.564 129.013 120.400 0.081 0.000 2.348 103 D HA 0.161 4.803 4.640 0.003 0.000 0.253 103 D C -1.897 174.467 176.300 0.107 0.000 1.161 103 D CA -0.884 53.185 54.000 0.116 0.000 0.876 103 D CB 1.064 41.958 40.800 0.156 0.000 1.160 103 D HN 0.273 nan 8.370 nan 0.000 0.459 104 P HA 0.036 nan 4.420 nan 0.000 0.226 104 P C 0.281 177.645 177.300 0.107 0.000 1.783 104 P CA -0.062 63.102 63.100 0.107 0.000 0.980 104 P CB -0.162 31.589 31.700 0.085 0.000 1.967 105 T N -2.405 112.223 114.554 0.122 0.000 3.065 105 T HA 0.401 4.753 4.350 0.003 0.000 0.252 105 T C 0.792 175.570 174.700 0.130 0.000 1.099 105 T CA -0.093 62.070 62.100 0.105 0.000 1.063 105 T CB 0.307 69.228 68.868 0.089 0.000 0.948 105 T HN 0.246 nan 8.240 nan 0.000 0.506 106 A N 2.248 125.177 122.820 0.181 0.000 2.423 106 A HA 0.738 5.060 4.320 0.003 0.000 0.304 106 A C -2.419 175.306 177.584 0.234 0.000 1.104 106 A CA -2.048 50.140 52.037 0.252 0.000 0.757 106 A CB 1.377 20.613 19.000 0.393 0.000 1.313 106 A HN 0.051 nan 8.150 nan 0.000 0.423 107 P HA 0.136 nan 4.420 nan 0.000 0.255 107 P C -0.121 177.263 177.300 0.140 0.000 1.427 107 P CA 0.565 63.728 63.100 0.106 0.000 0.863 107 P CB 0.259 31.961 31.700 0.003 0.000 1.444 108 S N -0.476 115.413 115.700 0.316 0.000 2.669 108 S HA 0.243 4.715 4.470 0.003 0.000 0.304 108 S C -1.279 173.637 174.600 0.526 0.000 1.021 108 S CA -0.714 57.716 58.200 0.383 0.000 0.854 108 S CB 0.093 63.517 63.200 0.372 0.000 1.048 108 S HN -0.055 nan 8.310 nan 0.000 0.452 109 L N 5.444 126.896 121.223 0.383 0.000 2.360 109 L HA 0.376 4.718 4.340 0.003 0.000 0.276 109 L C 0.715 177.784 176.870 0.332 0.000 1.121 109 L CA -0.478 54.625 54.840 0.440 0.000 0.845 109 L CB 0.148 42.407 42.059 0.334 0.000 1.143 109 L HN 0.839 nan 8.230 nan 0.000 0.452 110 H N 0.580 119.638 119.070 -0.021 0.000 2.511 110 H HA 0.247 4.805 4.556 0.003 0.000 0.346 110 H C 1.115 176.405 175.328 -0.064 0.000 1.128 110 H CA -0.875 55.046 56.048 -0.212 0.000 1.342 110 H CB 1.142 30.520 29.762 -0.640 0.000 1.470 110 H HN 0.385 nan 8.280 nan 0.000 0.546 111 V N 0.732 120.581 119.914 -0.109 0.000 2.592 111 V HA -0.279 3.843 4.120 0.003 0.000 0.262 111 V C 2.047 178.027 176.094 -0.189 0.000 1.108 111 V CA 2.006 64.320 62.300 0.023 0.000 1.121 111 V CB -1.461 30.488 31.823 0.209 0.000 0.689 111 V HN 1.014 nan 8.190 nan 0.000 0.479 112 G N -0.638 107.664 108.800 -0.829 0.000 2.422 112 G HA2 -0.230 3.731 3.960 0.003 0.000 0.218 112 G HA3 -0.230 3.731 3.960 0.003 0.000 0.218 112 G C 1.241 175.933 174.900 -0.347 0.000 1.146 112 G CA 0.964 45.692 45.100 -0.620 0.000 0.769 112 G HN 0.701 nan 8.290 nan 0.000 0.547 113 H N -0.163 118.628 119.070 -0.465 0.000 2.543 113 H HA 0.066 4.624 4.556 0.003 0.000 0.286 113 H C 2.399 177.683 175.328 -0.073 0.000 1.037 113 H CA -0.058 55.905 56.048 -0.141 0.000 1.250 113 H CB 0.061 29.793 29.762 -0.050 0.000 1.373 113 H HN 0.278 nan 8.280 nan 0.000 0.580 114 L N -0.324 120.954 121.223 0.091 0.000 1.961 114 L HA -0.199 4.143 4.340 0.003 0.000 0.209 114 L C 2.408 179.267 176.870 -0.019 0.000 1.075 114 L CA 0.793 55.705 54.840 0.120 0.000 0.749 114 L CB -0.579 41.647 42.059 0.279 0.000 0.890 114 L HN 0.238 nan 8.230 nan 0.000 0.433 115 L N 1.176 122.347 121.223 -0.088 0.000 2.026 115 L HA -0.236 4.106 4.340 0.003 0.000 0.231 115 L C -0.458 176.350 176.870 -0.103 0.000 1.095 115 L CA 2.625 57.350 54.840 -0.192 0.000 0.810 115 L CB -1.870 40.140 42.059 -0.082 0.000 0.909 115 L HN 0.144 nan 8.230 nan 0.000 0.444 116 P HA -0.211 nan 4.420 nan 0.000 0.215 116 P C 2.170 179.290 177.300 -0.299 0.000 1.153 116 P CA 1.966 64.963 63.100 -0.172 0.000 0.853 116 P CB -0.121 31.502 31.700 -0.128 0.000 0.788 117 L N -1.790 119.230 121.223 -0.337 0.000 2.072 117 L HA -0.125 4.217 4.340 0.003 0.000 0.205 117 L C 2.952 179.284 176.870 -0.898 0.000 1.079 117 L CA 1.120 55.549 54.840 -0.686 0.000 0.752 117 L CB -0.943 40.689 42.059 -0.712 0.000 0.906 117 L HN -0.132 nan 8.230 nan 0.000 0.436 118 M N 0.082 119.453 119.600 -0.381 0.000 2.308 118 M HA -0.217 4.265 4.480 0.003 0.000 0.257 118 M C -0.094 176.172 176.300 -0.058 0.000 1.070 118 M CA 2.509 57.833 55.300 0.041 0.000 1.080 118 M CB -2.454 30.263 32.600 0.195 0.000 1.274 118 M HN 0.117 nan 8.290 nan 0.000 0.434 119 P HA -0.173 nan 4.420 nan 0.000 0.215 119 P C 1.940 179.209 177.300 -0.052 0.000 1.153 119 P CA 1.355 64.016 63.100 -0.733 0.000 0.853 119 P CB -0.342 30.623 31.700 -1.224 0.000 0.788 120 L N -0.352 120.754 121.223 -0.195 0.000 1.978 120 L HA -0.196 4.146 4.340 0.003 0.000 0.218 120 L C 2.771 179.721 176.870 0.132 0.000 1.075 120 L CA 2.016 56.822 54.840 -0.056 0.000 0.767 120 L CB -1.578 40.301 42.059 -0.300 0.000 0.890 120 L HN -0.186 nan 8.230 nan 0.000 0.434 121 F N -1.937 118.060 119.950 0.078 0.000 2.063 121 F HA -0.379 4.150 4.527 0.004 0.000 0.298 121 F C 2.182 178.074 175.800 0.154 0.000 1.105 121 F CA 1.469 59.482 58.000 0.022 0.000 1.215 121 F CB -0.867 38.079 39.000 -0.089 0.000 0.972 121 F HN 0.221 nan 8.300 nan 0.000 0.483 122 W N 0.421 121.912 121.300 0.318 0.000 2.302 122 W HA -0.275 4.387 4.660 0.004 0.000 0.320 122 W C 2.623 179.313 176.519 0.286 0.000 1.241 122 W CA 1.650 59.168 57.345 0.288 0.000 1.264 122 W CB -0.937 28.693 29.460 0.284 0.000 1.154 122 W HN -0.019 nan 8.180 nan 0.000 0.483 123 M N -1.653 118.250 119.600 0.506 0.000 2.089 123 M HA -0.327 4.155 4.480 0.003 0.000 0.257 123 M C 2.117 178.707 176.300 0.483 0.000 1.071 123 M CA 2.118 57.631 55.300 0.354 0.000 1.096 123 M CB -1.133 31.582 32.600 0.193 0.000 1.330 123 M HN 0.095 nan 8.290 nan 0.000 0.403 124 Y N 1.149 121.643 120.300 0.324 0.000 2.151 124 Y HA -0.251 4.301 4.550 0.003 0.000 0.284 124 Y C 1.889 177.899 175.900 0.183 0.000 1.166 124 Y CA 1.722 59.984 58.100 0.271 0.000 1.163 124 Y CB -0.459 38.203 38.460 0.336 0.000 0.974 124 Y HN 0.118 nan 8.280 nan 0.000 0.511 125 L N -0.118 121.150 121.223 0.074 0.000 2.017 125 L HA -0.220 4.122 4.340 0.003 0.000 0.208 125 L C 2.546 179.526 176.870 0.182 0.000 1.073 125 L CA 1.811 56.533 54.840 -0.197 0.000 0.745 125 L CB -0.615 41.110 42.059 -0.557 0.000 0.894 125 L HN 0.212 nan 8.230 nan 0.000 0.432 126 E N 0.107 120.528 120.200 0.368 0.000 2.338 126 E HA -0.098 4.254 4.350 0.003 0.000 0.197 126 E C 0.811 177.661 176.600 0.417 0.000 1.007 126 E CA 0.796 57.477 56.400 0.468 0.000 0.849 126 E CB 0.143 30.182 29.700 0.565 0.000 0.774 126 E HN 0.561 nan 8.360 nan 0.000 0.506 127 G N 0.270 109.260 108.800 0.318 0.000 2.618 127 G HA2 -0.194 3.768 3.960 0.003 0.000 0.180 127 G HA3 -0.194 3.768 3.960 0.003 0.000 0.180 127 G C -0.620 174.257 174.900 -0.037 0.000 1.092 127 G CA -0.202 44.972 45.100 0.123 0.000 0.856 127 G HN 0.097 nan 8.290 nan 0.000 0.496 128 Y N -0.278 120.062 120.300 0.067 0.000 2.914 128 Y HA 0.737 5.289 4.550 0.003 0.000 0.324 128 Y C 0.921 176.858 175.900 0.063 0.000 1.280 128 Y CA -0.933 57.194 58.100 0.046 0.000 1.133 128 Y CB 1.057 39.630 38.460 0.190 0.000 1.395 128 Y HN 0.010 nan 8.280 nan 0.000 0.645 129 K N 1.124 121.720 120.400 0.326 0.000 2.389 129 K HA 0.727 5.049 4.320 0.003 0.000 0.261 129 K C -1.361 175.387 176.600 0.246 0.000 1.014 129 K CA -0.461 55.945 56.287 0.199 0.000 0.920 129 K CB 1.158 33.836 32.500 0.297 0.000 1.149 129 K HN 0.599 nan 8.250 nan 0.000 0.444 130 A N 3.349 126.157 122.820 -0.020 0.000 2.374 130 A HA 0.886 5.208 4.320 0.003 0.000 0.317 130 A C -1.231 176.182 177.584 -0.286 0.000 1.094 130 A CA -0.568 51.545 52.037 0.127 0.000 0.765 130 A CB 0.677 19.897 19.000 0.367 0.000 1.268 130 A HN 0.537 nan 8.150 nan 0.000 0.438 131 F N -0.640 119.466 119.950 0.259 0.000 2.643 131 F HA 0.695 5.224 4.527 0.003 0.000 0.314 131 F C 0.302 176.298 175.800 0.328 0.000 1.096 131 F CA -0.335 57.805 58.000 0.233 0.000 0.953 131 F CB 2.489 41.578 39.000 0.148 0.000 1.345 131 F HN 0.586 nan 8.300 nan 0.000 0.468 132 T N 0.345 115.219 114.554 0.534 0.000 2.879 132 T HA 0.674 5.026 4.350 0.003 0.000 0.290 132 T C -1.450 173.461 174.700 0.352 0.000 0.993 132 T CA -0.645 61.697 62.100 0.403 0.000 0.975 132 T CB 1.529 70.653 68.868 0.427 0.000 0.981 132 T HN 0.636 nan 8.240 nan 0.000 0.439 133 L N 3.839 125.272 121.223 0.349 0.000 2.295 133 L HA 0.718 5.060 4.340 0.003 0.000 0.285 133 L C -1.023 175.966 176.870 0.199 0.000 1.035 133 L CA -0.965 54.055 54.840 0.299 0.000 0.806 133 L CB 0.694 43.020 42.059 0.446 0.000 1.214 133 L HN 0.776 nan 8.230 nan 0.000 0.426 134 I N 4.509 125.156 120.570 0.127 0.000 2.359 134 I HA 0.332 4.504 4.170 0.003 0.000 0.294 134 I C 1.075 177.228 176.117 0.060 0.000 0.987 134 I CA -0.440 60.913 61.300 0.089 0.000 1.225 134 I CB 1.793 39.838 38.000 0.075 0.000 1.366 134 I HN 0.864 nan 8.210 nan 0.000 0.466 135 G N 4.199 113.049 108.800 0.083 0.000 3.474 135 G HA2 0.081 4.043 3.960 0.003 0.000 0.269 135 G HA3 0.081 4.043 3.960 0.003 0.000 0.269 135 G C 1.238 176.165 174.900 0.045 0.000 1.339 135 G CA 0.020 45.172 45.100 0.086 0.000 1.258 135 G HN 0.936 nan 8.290 nan 0.000 0.560 136 G N 0.075 108.878 108.800 0.005 0.000 2.689 136 G HA2 -0.139 3.823 3.960 0.003 0.000 0.216 136 G HA3 -0.139 3.823 3.960 0.003 0.000 0.216 136 G C 1.389 176.280 174.900 -0.014 0.000 1.119 136 G CA 1.263 46.355 45.100 -0.013 0.000 0.732 136 G HN 0.468 nan 8.290 nan 0.000 0.576 137 S N -2.027 113.667 115.700 -0.011 0.000 2.727 137 S HA 0.022 4.494 4.470 0.003 0.000 0.249 137 S C 2.137 176.703 174.600 -0.056 0.000 1.079 137 S CA 0.631 58.811 58.200 -0.033 0.000 0.912 137 S CB 0.205 63.388 63.200 -0.028 0.000 0.861 137 S HN 0.430 nan 8.310 nan 0.000 0.484 138 T N 1.839 116.376 114.554 -0.029 0.000 3.051 138 T HA 0.116 4.468 4.350 0.003 0.000 0.269 138 T C 1.678 176.421 174.700 0.072 0.000 1.127 138 T CA 1.239 63.337 62.100 -0.003 0.000 1.107 138 T CB -0.317 68.587 68.868 0.060 0.000 0.898 138 T HN 0.299 nan 8.240 nan 0.000 0.517 139 A N 1.945 124.798 122.820 0.055 0.000 1.933 139 A HA -0.021 4.301 4.320 0.003 0.000 0.218 139 A C 2.069 179.674 177.584 0.035 0.000 1.175 139 A CA 1.100 53.172 52.037 0.059 0.000 0.628 139 A CB -0.319 18.711 19.000 0.049 0.000 0.814 139 A HN 0.485 nan 8.150 nan 0.000 0.444 140 K N -0.377 120.028 120.400 0.009 0.000 2.632 140 K HA 0.124 4.446 4.320 0.003 0.000 0.196 140 K C 0.424 177.021 176.600 -0.005 0.000 1.023 140 K CA 0.321 56.606 56.287 -0.004 0.000 1.098 140 K CB -0.164 32.322 32.500 -0.023 0.000 0.862 140 K HN 0.502 nan 8.250 nan 0.000 0.504 141 I N -1.446 119.136 120.570 0.021 0.000 3.888 141 I HA 0.090 4.262 4.170 0.003 0.000 0.268 141 I C 0.721 176.859 176.117 0.035 0.000 1.118 141 I CA 0.770 62.092 61.300 0.037 0.000 1.352 141 I CB -0.868 37.170 38.000 0.065 0.000 1.742 141 I HN 0.218 nan 8.210 nan 0.000 0.415 142 G N 2.744 111.592 108.800 0.081 0.000 2.797 142 G HA2 -0.234 3.728 3.960 0.003 0.000 0.686 142 G HA3 -0.234 3.728 3.960 0.003 0.000 0.686 142 G C -0.365 174.207 174.900 -0.547 0.000 1.452 142 G CA 0.138 45.189 45.100 -0.081 0.000 0.986 142 G HN 0.500 nan 8.290 nan 0.000 0.595 143 D N 2.152 122.009 120.400 -0.905 0.000 2.401 143 D HA 0.432 5.074 4.640 0.003 0.000 0.254 143 D C -0.995 175.003 176.300 -0.504 0.000 1.192 143 D CA -0.568 52.689 54.000 -1.238 0.000 0.885 143 D CB 0.644 41.035 40.800 -0.682 0.000 1.147 143 D HN 0.338 nan 8.370 nan 0.000 0.478 144 P HA 0.201 nan 4.420 nan 0.000 0.287 144 P C -0.836 176.420 177.300 -0.074 0.000 1.281 144 P CA -0.514 62.504 63.100 -0.136 0.000 0.781 144 P CB 1.488 33.160 31.700 -0.046 0.000 0.903 145 T N 1.347 115.873 114.554 -0.047 0.000 3.583 145 T HA 0.534 4.886 4.350 0.003 0.000 0.274 145 T C -0.476 174.219 174.700 -0.008 0.000 0.698 145 T CA 0.345 62.435 62.100 -0.015 0.000 1.262 145 T CB -0.994 67.864 68.868 -0.017 0.000 1.000 145 T HN 0.858 nan 8.240 nan 0.000 0.528 159 A N 0.706 123.536 122.820 0.017 0.000 2.148 159 A HA -0.116 4.206 4.320 0.003 0.000 0.222 159 A C 2.033 179.630 177.584 0.022 0.000 1.161 159 A CA 2.983 55.035 52.037 0.024 0.000 0.662 159 A CB -1.343 17.671 19.000 0.024 0.000 0.799 159 A HN 0.552 nan 8.150 nan 0.000 0.466 160 T N 0.766 115.327 114.554 0.013 0.000 2.684 160 T HA -0.234 4.118 4.350 0.003 0.000 0.267 160 T C 1.929 176.635 174.700 0.009 0.000 1.036 160 T CA 2.044 64.147 62.100 0.005 0.000 1.148 160 T CB -0.428 68.439 68.868 -0.002 0.000 0.863 160 T HN 0.847 nan 8.240 nan 0.000 0.436 161 M N 0.676 120.285 119.600 0.015 0.000 2.394 161 M HA 0.087 4.569 4.480 0.003 0.000 0.264 161 M C 1.970 178.295 176.300 0.041 0.000 1.073 161 M CA 1.202 56.515 55.300 0.023 0.000 1.111 161 M CB -0.519 32.092 32.600 0.019 0.000 1.401 161 M HN -0.019 nan 8.290 nan 0.000 0.448 162 N N 1.550 120.276 118.700 0.042 0.000 2.037 162 N HA -0.231 4.511 4.740 0.003 0.000 0.196 162 N C 1.854 177.411 175.510 0.077 0.000 1.034 162 N CA 2.306 55.394 53.050 0.062 0.000 0.861 162 N CB -0.363 38.163 38.487 0.065 0.000 1.039 162 N HN 0.564 nan 8.380 nan 0.000 0.427 163 M N 0.956 120.593 119.600 0.061 0.000 2.065 163 M HA -0.193 4.289 4.480 0.003 0.000 0.259 163 M C 1.915 178.264 176.300 0.081 0.000 1.071 163 M CA 1.698 57.036 55.300 0.063 0.000 1.109 163 M CB -0.599 32.016 32.600 0.025 0.000 1.313 163 M HN 0.039 nan 8.290 nan 0.000 0.408 164 T N 1.662 116.249 114.554 0.056 0.000 2.624 164 T HA -0.248 4.104 4.350 0.003 0.000 0.266 164 T C 1.773 176.570 174.700 0.162 0.000 1.050 164 T CA 2.045 64.195 62.100 0.083 0.000 1.163 164 T CB -0.393 68.506 68.868 0.052 0.000 0.861 164 T HN 0.371 nan 8.240 nan 0.000 0.443 165 K N 0.600 121.080 120.400 0.134 0.000 2.000 165 K HA -0.110 4.212 4.320 0.003 0.000 0.218 165 K C 2.273 178.967 176.600 0.157 0.000 1.053 165 K CA 1.590 57.966 56.287 0.148 0.000 0.946 165 K CB -0.891 31.670 32.500 0.102 0.000 0.723 165 K HN 0.425 nan 8.250 nan 0.000 0.446 166 I N 0.193 120.851 120.570 0.146 0.000 2.248 166 I HA -0.329 3.843 4.170 0.003 0.000 0.248 166 I C 2.505 178.724 176.117 0.170 0.000 1.107 166 I CA 1.295 62.679 61.300 0.140 0.000 1.373 166 I CB -0.494 37.587 38.000 0.135 0.000 1.055 166 I HN 0.282 nan 8.210 nan 0.000 0.418 167 H N 0.887 120.013 119.070 0.093 0.000 2.472 167 H HA -0.337 4.221 4.556 0.003 0.000 0.295 167 H C 2.226 177.644 175.328 0.150 0.000 1.051 167 H CA 2.531 58.639 56.048 0.099 0.000 1.138 167 H CB -1.006 28.802 29.762 0.076 0.000 1.404 167 H HN 0.366 nan 8.280 nan 0.000 0.603 168 Y N 0.726 121.061 120.300 0.058 0.000 2.144 168 Y HA -0.432 4.120 4.550 0.003 0.000 0.277 168 Y C 2.688 178.571 175.900 -0.029 0.000 1.229 168 Y CA 1.792 59.881 58.100 -0.019 0.000 1.144 168 Y CB -0.194 38.279 38.460 0.022 0.000 0.953 168 Y HN 0.468 nan 8.280 nan 0.000 0.515 169 Q N 0.150 119.940 119.800 -0.017 0.000 1.723 169 Q HA -0.255 4.087 4.340 0.003 0.000 0.363 169 Q C 2.229 178.202 176.000 -0.045 0.000 0.987 169 Q CA 2.145 57.881 55.803 -0.112 0.000 0.896 169 Q CB -0.469 28.247 28.738 -0.037 0.000 0.941 169 Q HN 0.571 nan 8.270 nan 0.000 0.410 170 L N 0.784 122.019 121.223 0.021 0.000 2.166 170 L HA -0.410 3.932 4.340 0.003 0.000 0.228 170 L C 2.444 179.407 176.870 0.154 0.000 1.101 170 L CA 1.836 56.725 54.840 0.082 0.000 0.821 170 L CB -0.785 41.371 42.059 0.161 0.000 0.908 170 L HN 0.295 nan 8.230 nan 0.000 0.447 171 K N -0.021 120.433 120.400 0.090 0.000 1.970 171 K HA -0.274 4.048 4.320 0.003 0.000 0.225 171 K C 2.108 178.754 176.600 0.076 0.000 1.045 171 K CA 1.952 58.289 56.287 0.083 0.000 1.002 171 K CB -0.376 32.116 32.500 -0.013 0.000 0.743 171 K HN 0.168 nan 8.250 nan 0.000 0.445 172 K N 0.889 121.300 120.400 0.019 0.000 2.117 172 K HA -0.267 4.055 4.320 0.003 0.000 0.215 172 K C 2.257 178.815 176.600 -0.070 0.000 1.053 172 K CA 1.846 58.115 56.287 -0.030 0.000 0.935 172 K CB -0.312 32.114 32.500 -0.123 0.000 0.719 172 K HN 0.086 nan 8.250 nan 0.000 0.460 173 L N 0.030 121.191 121.223 -0.103 0.000 1.970 173 L HA -0.178 4.164 4.340 0.003 0.000 0.212 173 L C 1.963 178.694 176.870 -0.231 0.000 1.071 173 L CA 2.037 56.761 54.840 -0.193 0.000 0.751 173 L CB -0.712 41.221 42.059 -0.210 0.000 0.889 173 L HN 0.360 nan 8.230 nan 0.000 0.432 174 W N 0.255 121.427 121.300 -0.214 0.000 2.290 174 W HA -0.355 4.307 4.660 0.003 0.000 0.323 174 W C 2.722 179.076 176.519 -0.275 0.000 1.260 174 W CA 1.815 58.999 57.345 -0.270 0.000 1.266 174 W CB -0.367 28.969 29.460 -0.206 0.000 1.149 174 W HN 0.280 nan 8.180 nan 0.000 0.482 175 E N 0.374 120.615 120.200 0.068 0.000 2.086 175 E HA -0.296 4.056 4.350 0.003 0.000 0.205 175 E C 1.556 178.115 176.600 -0.067 0.000 1.027 175 E CA 2.341 58.738 56.400 -0.004 0.000 0.830 175 E CB -0.627 29.065 29.700 -0.012 0.000 0.751 175 E HN 0.254 nan 8.360 nan 0.000 0.456 176 N N -0.810 117.815 118.700 -0.125 0.000 2.166 176 N HA -0.119 4.623 4.740 0.003 0.000 0.186 176 N C 1.744 177.097 175.510 -0.262 0.000 1.019 176 N CA 1.350 54.303 53.050 -0.162 0.000 0.856 176 N CB -0.270 38.121 38.487 -0.161 0.000 0.993 176 N HN 0.034 nan 8.380 nan 0.000 0.426 177 V N 1.081 120.755 119.914 -0.401 0.000 2.231 177 V HA -0.285 3.837 4.120 0.003 0.000 0.248 177 V C 1.989 177.889 176.094 -0.322 0.000 1.054 177 V CA 2.190 64.130 62.300 -0.600 0.000 1.015 177 V CB -0.767 30.554 31.823 -0.837 0.000 0.638 177 V HN 0.320 nan 8.190 nan 0.000 0.444 178 D N -0.258 120.091 120.400 -0.086 0.000 2.116 178 D HA -0.188 4.454 4.640 0.003 0.000 0.193 178 D C 2.107 178.370 176.300 -0.062 0.000 0.998 178 D CA 2.127 56.160 54.000 0.054 0.000 0.836 178 D CB -0.237 40.624 40.800 0.101 0.000 0.951 178 D HN 0.451 nan 8.370 nan 0.000 0.449 179 T N 0.059 114.561 114.554 -0.087 0.000 2.516 179 T HA -0.240 4.112 4.350 0.003 0.000 0.261 179 T C 1.884 176.521 174.700 -0.105 0.000 1.130 179 T CA 1.597 63.650 62.100 -0.079 0.000 1.193 179 T CB -0.520 68.304 68.868 -0.073 0.000 0.864 179 T HN 0.241 nan 8.240 nan 0.000 0.410 180 Q N 0.277 119.980 119.800 -0.162 0.000 2.133 180 Q HA -0.228 4.114 4.340 0.003 0.000 0.208 180 Q C 2.286 178.174 176.000 -0.187 0.000 0.991 180 Q CA 1.668 57.374 55.803 -0.162 0.000 0.867 180 Q CB -0.485 28.109 28.738 -0.239 0.000 0.911 180 Q HN 0.589 nan 8.270 nan 0.000 0.417 181 M N 0.775 120.195 119.600 -0.299 0.000 2.800 181 M HA -0.328 4.154 4.480 0.003 0.000 0.271 181 M C 1.993 178.264 176.300 -0.048 0.000 1.059 181 M CA 2.366 57.453 55.300 -0.356 0.000 1.071 181 M CB -0.182 32.230 32.600 -0.314 0.000 1.227 181 M HN 0.053 nan 8.290 nan 0.000 0.505 182 R N 0.721 121.217 120.500 -0.006 0.000 2.152 182 R HA -0.008 4.334 4.340 0.003 0.000 0.232 182 R C 2.233 178.565 176.300 0.054 0.000 1.117 182 R CA 1.389 57.523 56.100 0.056 0.000 0.981 182 R CB -1.250 29.062 30.300 0.021 0.000 0.870 182 R HN 0.617 nan 8.270 nan 0.000 0.451 183 A N 2.349 125.182 122.820 0.020 0.000 1.986 183 A HA -0.181 4.141 4.320 0.003 0.000 0.220 183 A C 0.969 178.588 177.584 0.059 0.000 1.171 183 A CA 1.392 53.444 52.037 0.025 0.000 0.640 183 A CB -0.400 18.601 19.000 0.001 0.000 0.811 183 A HN 0.407 nan 8.150 nan 0.000 0.451 184 R N -1.900 118.664 120.500 0.108 0.000 2.564 184 R HA 0.456 4.798 4.340 0.003 0.000 0.282 184 R C 0.487 176.876 176.300 0.148 0.000 1.573 184 R CA -0.098 56.084 56.100 0.137 0.000 1.588 184 R CB -0.618 29.777 30.300 0.158 0.000 1.154 184 R HN 0.656 nan 8.270 nan 0.000 0.606 185 G N 1.540 110.378 108.800 0.065 0.000 2.379 185 G HA2 -0.340 3.622 3.960 0.003 0.000 0.297 185 G HA3 -0.340 3.622 3.960 0.003 0.000 0.297 185 G C -0.717 174.110 174.900 -0.121 0.000 1.004 185 G CA 0.347 45.436 45.100 -0.019 0.000 0.921 185 G HN 0.644 nan 8.290 nan 0.000 0.511 186 Y N 0.485 120.769 120.300 -0.026 0.000 2.417 186 Y HA 0.376 4.928 4.550 0.003 0.000 0.336 186 Y C 0.834 176.711 175.900 -0.038 0.000 0.961 186 Y CA -0.714 57.363 58.100 -0.039 0.000 1.215 186 Y CB 0.946 39.361 38.460 -0.075 0.000 1.120 186 Y HN 0.297 nan 8.280 nan 0.000 0.499 187 E N 3.077 123.295 120.200 0.031 0.000 2.217 187 E HA 0.369 4.721 4.350 0.003 0.000 0.279 187 E C -0.053 176.571 176.600 0.041 0.000 1.068 187 E CA -0.543 55.876 56.400 0.031 0.000 0.882 187 E CB 0.785 30.489 29.700 0.007 0.000 1.039 187 E HN 0.727 nan 8.360 nan 0.000 0.418 188 A N 3.808 126.641 122.820 0.022 0.000 2.577 188 A HA -0.033 4.289 4.320 0.003 0.000 0.233 188 A C 0.069 177.659 177.584 0.010 0.000 1.076 188 A CA 0.287 52.318 52.037 -0.010 0.000 0.767 188 A CB 0.296 19.282 19.000 -0.022 0.000 1.017 188 A HN 0.672 nan 8.150 nan 0.000 0.511 189 D N -0.372 120.022 120.400 -0.010 0.000 2.787 189 D HA 0.292 4.934 4.640 0.003 0.000 0.246 189 D C 0.425 176.762 176.300 0.063 0.000 1.150 189 D CA -0.619 53.408 54.000 0.045 0.000 0.864 189 D CB 0.514 41.337 40.800 0.037 0.000 1.481 189 D HN 0.540 nan 8.370 nan 0.000 0.509 190 W N 4.071 125.337 121.300 -0.058 0.000 2.302 190 W HA -0.254 4.408 4.660 0.003 0.000 0.320 190 W C 1.795 178.267 176.519 -0.078 0.000 1.241 190 W CA 2.473 59.778 57.345 -0.065 0.000 1.264 190 W CB -0.030 29.383 29.460 -0.079 0.000 1.154 190 W HN 0.587 nan 8.180 nan 0.000 0.483 191 A N 0.300 123.366 122.820 0.409 0.000 2.066 191 A HA -0.063 4.259 4.320 0.003 0.000 0.218 191 A C 1.460 179.041 177.584 -0.005 0.000 1.157 191 A CA 0.473 52.659 52.037 0.250 0.000 0.670 191 A CB -0.730 18.340 19.000 0.117 0.000 0.804 191 A HN 0.234 nan 8.150 nan 0.000 0.453 192 R N 0.902 121.368 120.500 -0.057 0.000 2.458 192 R HA 0.168 4.510 4.340 0.003 0.000 0.303 192 R C -0.587 175.672 176.300 -0.068 0.000 1.013 192 R CA 0.562 56.602 56.100 -0.100 0.000 1.026 192 R CB 0.039 30.219 30.300 -0.200 0.000 0.948 192 R HN 0.336 nan 8.270 nan 0.000 0.417 193 K N 4.164 124.568 120.400 0.007 0.000 2.502 193 K HA 0.323 4.645 4.320 0.003 0.000 0.257 193 K C -0.944 175.551 176.600 -0.174 0.000 0.938 193 K CA -0.892 55.362 56.287 -0.054 0.000 0.819 193 K CB 1.663 34.063 32.500 -0.166 0.000 1.333 193 K HN 0.803 nan 8.250 nan 0.000 0.434 194 R N 0.583 120.815 120.500 -0.447 0.000 3.006 194 R HA 0.885 5.227 4.340 0.003 0.000 0.235 194 R C -0.484 175.219 176.300 -0.995 0.000 1.362 194 R CA -0.930 54.538 56.100 -1.053 0.000 1.067 194 R CB 1.488 30.667 30.300 -1.869 0.000 1.396 194 R HN 0.658 nan 8.270 nan 0.000 0.504 195 G N -0.087 108.047 108.800 -1.109 0.000 2.352 195 G HA2 0.357 4.318 3.960 0.003 0.000 0.305 195 G HA3 0.357 4.318 3.960 0.003 0.000 0.305 195 G C -1.766 173.016 174.900 -0.196 0.000 1.537 195 G CA -0.944 43.816 45.100 -0.568 0.000 0.959 195 G HN 0.404 nan 8.290 nan 0.000 0.668 196 I N -0.167 120.364 120.570 -0.065 0.000 2.646 196 I HA 0.774 4.946 4.170 0.003 0.000 0.299 196 I C 0.166 176.340 176.117 0.095 0.000 1.036 196 I CA -1.323 60.033 61.300 0.094 0.000 1.074 196 I CB 2.208 40.254 38.000 0.076 0.000 1.258 196 I HN 0.821 nan 8.210 nan 0.000 0.430 197 V N 1.067 121.045 119.914 0.107 0.000 2.777 197 V HA 0.588 4.710 4.120 0.003 0.000 0.306 197 V C -0.703 175.335 176.094 -0.094 0.000 1.112 197 V CA -0.749 61.544 62.300 -0.012 0.000 0.917 197 V CB 1.548 33.434 31.823 0.105 0.000 1.018 197 V HN 0.737 nan 8.190 nan 0.000 0.426 198 N N 3.780 122.292 118.700 -0.313 0.000 2.518 198 N HA 0.133 4.875 4.740 0.003 0.000 0.266 198 N C 1.147 176.321 175.510 -0.561 0.000 1.196 198 N CA 0.451 53.306 53.050 -0.325 0.000 0.947 198 N CB 1.469 39.741 38.487 -0.358 0.000 1.098 198 N HN 1.003 nan 8.380 nan 0.000 0.450 199 N N 3.031 121.453 118.700 -0.462 0.000 2.354 199 N HA -0.165 4.577 4.740 0.003 0.000 0.179 199 N C 0.711 175.719 175.510 -0.838 0.000 1.021 199 N CA 0.994 53.587 53.050 -0.761 0.000 0.887 199 N CB -0.508 37.965 38.487 -0.022 0.000 0.974 199 N HN 0.630 nan 8.380 nan 0.000 0.437 200 N N 0.144 118.631 118.700 -0.355 0.000 2.289 200 N HA -0.212 4.530 4.740 0.003 0.000 0.184 200 N C 1.543 176.918 175.510 -0.225 0.000 1.016 200 N CA 1.123 54.074 53.050 -0.164 0.000 0.872 200 N CB -1.045 37.400 38.487 -0.069 0.000 0.973 200 N HN 0.181 nan 8.380 nan 0.000 0.433 201 H N -0.225 118.555 119.070 -0.482 0.000 2.414 201 H HA -0.213 4.345 4.556 0.003 0.000 0.290 201 H C 0.985 176.248 175.328 -0.107 0.000 1.125 201 H CA 2.377 58.245 56.048 -0.299 0.000 1.207 201 H CB -0.244 29.321 29.762 -0.329 0.000 1.356 201 H HN 0.769 nan 8.280 nan 0.000 0.494 202 W N -3.793 117.531 121.300 0.039 0.000 3.298 202 W HA 0.195 4.857 4.660 0.003 0.000 0.239 202 W C 2.152 178.629 176.519 -0.070 0.000 1.082 202 W CA -0.402 56.885 57.345 -0.097 0.000 1.711 202 W CB -1.208 28.135 29.460 -0.195 0.000 0.944 202 W HN -0.051 nan 8.180 nan 0.000 0.712 203 W N 2.691 124.068 121.300 0.128 0.000 2.313 203 W HA -0.280 4.382 4.660 0.003 0.000 0.293 203 W C 2.449 178.976 176.519 0.013 0.000 1.216 203 W CA 1.435 58.834 57.345 0.090 0.000 1.223 203 W CB -0.673 28.782 29.460 -0.008 0.000 1.138 203 W HN 0.034 nan 8.180 nan 0.000 0.535 204 N N 0.918 119.737 118.700 0.198 0.000 2.133 204 N HA -0.235 4.507 4.740 0.003 0.000 0.193 204 N C 0.867 176.438 175.510 0.102 0.000 1.012 204 N CA 1.696 54.811 53.050 0.108 0.000 0.871 204 N CB -0.210 38.306 38.487 0.050 0.000 1.011 204 N HN 0.245 nan 8.380 nan 0.000 0.435 205 K N -0.027 120.439 120.400 0.110 0.000 2.761 205 K HA 0.087 4.409 4.320 0.003 0.000 0.196 205 K C -0.774 175.879 176.600 0.088 0.000 1.134 205 K CA -0.289 56.048 56.287 0.084 0.000 1.082 205 K CB 0.770 33.301 32.500 0.051 0.000 0.768 205 K HN 0.028 nan 8.250 nan 0.000 0.475 206 Q N 2.418 122.295 119.800 0.128 0.000 2.262 206 Q HA 0.104 4.446 4.340 0.003 0.000 0.272 206 Q C -2.502 173.527 176.000 0.048 0.000 1.076 206 Q CA -1.480 54.358 55.803 0.058 0.000 0.905 206 Q CB 0.576 29.293 28.738 -0.035 0.000 1.182 206 Q HN -0.094 nan 8.270 nan 0.000 0.390 207 P HA -0.038 nan 4.420 nan 0.000 0.262 207 P C -0.081 177.218 177.300 -0.001 0.000 1.199 207 P CA -0.077 63.036 63.100 0.021 0.000 0.763 207 P CB 0.563 32.280 31.700 0.029 0.000 0.790 208 M N 5.223 124.832 119.600 0.015 0.000 2.065 208 M HA -0.143 4.339 4.480 0.003 0.000 0.259 208 M C 1.510 177.815 176.300 0.008 0.000 1.071 208 M CA 1.868 57.172 55.300 0.007 0.000 1.109 208 M CB -1.109 31.504 32.600 0.022 0.000 1.313 208 M HN 0.277 nan 8.290 nan 0.000 0.408 209 L N -0.096 121.142 121.223 0.026 0.000 1.980 209 L HA -0.368 3.974 4.340 0.003 0.000 0.232 209 L C 2.488 179.388 176.870 0.050 0.000 1.092 209 L CA 2.418 57.282 54.840 0.040 0.000 0.808 209 L CB -0.989 41.097 42.059 0.045 0.000 0.908 209 L HN 0.543 nan 8.230 nan 0.000 0.442 210 E N -0.376 119.856 120.200 0.053 0.000 2.045 210 E HA -0.290 4.062 4.350 0.003 0.000 0.212 210 E C 1.967 178.624 176.600 0.095 0.000 1.039 210 E CA 2.910 59.361 56.400 0.084 0.000 0.860 210 E CB -0.217 29.541 29.700 0.096 0.000 0.776 210 E HN 0.253 nan 8.360 nan 0.000 0.467 211 V N 1.248 121.163 119.914 0.002 0.000 2.223 211 V HA -0.379 3.743 4.120 0.003 0.000 0.253 211 V C 2.643 178.768 176.094 0.051 0.000 1.061 211 V CA 2.463 64.703 62.300 -0.100 0.000 1.035 211 V CB -0.967 30.639 31.823 -0.362 0.000 0.653 211 V HN 0.436 nan 8.190 nan 0.000 0.454 212 L N -1.028 120.204 121.223 0.016 0.000 2.085 212 L HA -0.334 4.008 4.340 0.003 0.000 0.218 212 L C 2.813 179.713 176.870 0.050 0.000 1.080 212 L CA 2.428 57.283 54.840 0.026 0.000 0.776 212 L CB -0.338 41.732 42.059 0.017 0.000 0.891 212 L HN 0.306 nan 8.230 nan 0.000 0.437 213 R N -0.986 119.582 120.500 0.113 0.000 2.055 213 R HA -0.035 4.307 4.340 0.003 0.000 0.226 213 R C 2.119 178.552 176.300 0.220 0.000 1.135 213 R CA 0.452 56.697 56.100 0.240 0.000 0.959 213 R CB -0.016 30.421 30.300 0.228 0.000 0.854 213 R HN 0.080 nan 8.270 nan 0.000 0.431 214 R N 0.507 121.111 120.500 0.173 0.000 2.417 214 R HA -0.096 4.246 4.340 0.003 0.000 0.220 214 R C 1.022 177.373 176.300 0.086 0.000 1.128 214 R CA 1.245 57.426 56.100 0.135 0.000 1.048 214 R CB -0.205 30.230 30.300 0.226 0.000 0.835 214 R HN 0.416 nan 8.270 nan 0.000 0.483 215 V N -7.566 112.417 119.914 0.114 0.000 3.142 215 V HA 0.169 4.291 4.120 0.003 0.000 0.250 215 V C 1.690 177.819 176.094 0.058 0.000 1.774 215 V CA 0.381 62.718 62.300 0.062 0.000 1.003 215 V CB -0.601 31.270 31.823 0.080 0.000 0.935 215 V HN 0.065 nan 8.190 nan 0.000 0.371 216 G N 0.025 108.856 108.800 0.050 0.000 2.432 216 G HA2 -0.184 3.778 3.960 0.003 0.000 0.219 216 G HA3 -0.184 3.778 3.960 0.003 0.000 0.219 216 G C 1.204 176.073 174.900 -0.052 0.000 1.135 216 G CA 1.429 46.517 45.100 -0.019 0.000 0.767 216 G HN 0.636 nan 8.290 nan 0.000 0.550 217 H N 0.236 119.321 119.070 0.026 0.000 2.561 217 H HA 0.164 4.721 4.556 0.003 0.000 0.278 217 H C 2.216 177.549 175.328 0.009 0.000 1.014 217 H CA 0.947 57.006 56.048 0.018 0.000 1.211 217 H CB 0.298 30.067 29.762 0.012 0.000 1.365 217 H HN 0.441 nan 8.280 nan 0.000 0.594 218 A N 0.176 123.053 122.820 0.095 0.000 2.508 218 A HA 0.230 4.552 4.320 0.003 0.000 0.250 218 A C 0.242 177.842 177.584 0.027 0.000 1.208 218 A CA -0.155 51.911 52.037 0.048 0.000 0.960 218 A CB 0.807 19.819 19.000 0.020 0.000 1.099 218 A HN 0.022 nan 8.150 nan 0.000 0.542 219 L N 1.575 122.815 121.223 0.029 0.000 2.313 219 L HA 0.500 4.842 4.340 0.003 0.000 0.283 219 L C -0.518 176.381 176.870 0.048 0.000 1.013 219 L CA -0.108 54.750 54.840 0.031 0.000 0.816 219 L CB 1.351 43.424 42.059 0.024 0.000 1.236 219 L HN 0.256 nan 8.230 nan 0.000 0.419 220 R N 4.000 124.535 120.500 0.059 0.000 2.346 220 R HA 0.299 4.641 4.340 0.003 0.000 0.311 220 R C 1.105 177.475 176.300 0.117 0.000 0.983 220 R CA -0.473 55.671 56.100 0.073 0.000 0.880 220 R CB 1.955 32.289 30.300 0.057 0.000 1.100 220 R HN 0.715 nan 8.270 nan 0.000 0.453 221 I N -0.027 120.631 120.570 0.147 0.000 3.083 221 I HA -0.004 4.168 4.170 0.003 0.000 0.273 221 I C 1.346 177.558 176.117 0.159 0.000 1.297 221 I CA 0.920 62.362 61.300 0.237 0.000 1.452 221 I CB -0.095 38.032 38.000 0.212 0.000 1.078 221 I HN 0.597 nan 8.210 nan 0.000 0.484 222 G N 2.602 111.463 108.800 0.101 0.000 2.808 222 G HA2 -0.126 3.836 3.960 0.003 0.000 0.211 222 G HA3 -0.126 3.836 3.960 0.003 0.000 0.211 222 G C -0.637 174.315 174.900 0.087 0.000 1.364 222 G CA 1.052 46.196 45.100 0.072 0.000 0.824 222 G HN 0.329 nan 8.290 nan 0.000 0.630 223 P HA -0.092 nan 4.420 nan 0.000 0.218 223 P C 2.026 179.396 177.300 0.117 0.000 1.146 223 P CA 0.960 64.110 63.100 0.084 0.000 0.813 223 P CB -0.001 31.739 31.700 0.067 0.000 0.778 224 M N -1.565 118.128 119.600 0.155 0.000 2.460 224 M HA -0.053 4.429 4.480 0.003 0.000 0.263 224 M C 1.590 178.085 176.300 0.326 0.000 1.071 224 M CA 1.378 56.814 55.300 0.228 0.000 1.096 224 M CB -0.929 31.831 32.600 0.267 0.000 1.408 224 M HN 0.039 nan 8.290 nan 0.000 0.463 225 L N -1.451 119.905 121.223 0.220 0.000 2.701 225 L HA 0.111 4.453 4.340 0.003 0.000 0.238 225 L C 1.560 178.481 176.870 0.085 0.000 1.106 225 L CA 0.168 55.086 54.840 0.129 0.000 0.898 225 L CB 0.163 42.223 42.059 0.003 0.000 1.188 225 L HN 0.016 nan 8.230 nan 0.000 0.508 226 S N -0.026 115.728 115.700 0.090 0.000 2.527 226 S HA 0.150 4.622 4.470 0.003 0.000 0.222 226 S C 0.602 175.250 174.600 0.079 0.000 0.985 226 S CA -0.175 58.066 58.200 0.070 0.000 0.921 226 S CB -0.158 63.080 63.200 0.063 0.000 0.772 226 S HN 0.245 nan 8.310 nan 0.000 0.529 227 R N 2.392 122.953 120.500 0.102 0.000 2.522 227 R HA 0.052 4.394 4.340 0.003 0.000 0.284 227 R C 0.748 177.103 176.300 0.092 0.000 1.032 227 R CA -0.020 56.144 56.100 0.106 0.000 1.049 227 R CB 0.038 30.414 30.300 0.128 0.000 0.956 227 R HN 0.161 nan 8.270 nan 0.000 0.422 228 D N 1.928 122.378 120.400 0.083 0.000 2.104 228 D HA -0.138 4.504 4.640 0.003 0.000 0.194 228 D C 0.889 177.229 176.300 0.066 0.000 0.994 228 D CA 2.035 56.075 54.000 0.066 0.000 0.830 228 D CB 0.233 41.069 40.800 0.060 0.000 0.959 228 D HN 0.568 nan 8.370 nan 0.000 0.452 229 T N -0.435 114.166 114.554 0.078 0.000 2.736 229 T HA -0.239 4.113 4.350 0.003 0.000 0.265 229 T C 1.937 176.678 174.700 0.069 0.000 1.031 229 T CA 1.706 63.850 62.100 0.073 0.000 1.155 229 T CB -0.519 68.402 68.868 0.090 0.000 0.849 229 T HN 0.024 nan 8.240 nan 0.000 0.471 230 V N 0.937 120.901 119.914 0.083 0.000 2.284 230 V HA -0.065 4.057 4.120 0.003 0.000 0.236 230 V C 2.292 178.412 176.094 0.044 0.000 1.044 230 V CA 1.419 63.766 62.300 0.078 0.000 1.019 230 V CB -0.658 31.225 31.823 0.101 0.000 0.657 230 V HN 0.303 nan 8.190 nan 0.000 0.465 231 K N 0.972 121.395 120.400 0.039 0.000 2.148 231 K HA -0.301 4.021 4.320 0.003 0.000 0.213 231 K C 1.837 178.448 176.600 0.019 0.000 1.050 231 K CA 2.590 58.890 56.287 0.022 0.000 0.932 231 K CB -0.541 31.974 32.500 0.027 0.000 0.717 231 K HN 0.598 nan 8.250 nan 0.000 0.462 232 N N 0.186 118.901 118.700 0.025 0.000 2.080 232 N HA -0.140 4.601 4.740 0.003 0.000 0.189 232 N C 1.266 176.786 175.510 0.016 0.000 1.036 232 N CA 0.588 53.649 53.050 0.020 0.000 0.846 232 N CB -0.059 38.442 38.487 0.022 0.000 1.015 232 N HN -0.032 nan 8.380 nan 0.000 0.423 233 K N 0.987 121.400 120.400 0.022 0.000 2.720 233 K HA 0.016 4.337 4.320 0.003 0.000 0.206 233 K C 0.692 177.300 176.600 0.013 0.000 1.000 233 K CA 0.636 56.934 56.287 0.020 0.000 1.067 233 K CB -0.182 32.335 32.500 0.029 0.000 0.861 233 K HN 0.294 nan 8.250 nan 0.000 0.492 234 M N -3.749 115.855 119.600 0.007 0.000 1.943 234 M HA 0.040 4.522 4.480 0.003 0.000 0.186 234 M C 1.412 177.710 176.300 -0.003 0.000 1.568 234 M CA 0.179 55.477 55.300 -0.003 0.000 0.920 234 M CB 0.247 32.839 32.600 -0.013 0.000 1.543 234 M HN -0.087 nan 8.290 nan 0.000 0.584 235 T N 0.516 115.069 114.554 -0.000 0.000 2.590 235 T HA -0.012 4.340 4.350 0.003 0.000 0.257 235 T C 0.962 175.663 174.700 0.002 0.000 1.080 235 T CA 0.865 62.964 62.100 -0.000 0.000 1.180 235 T CB -0.210 68.660 68.868 0.002 0.000 0.865 235 T HN 0.148 nan 8.240 nan 0.000 0.403 236 Q N 0.975 120.778 119.800 0.004 0.000 2.454 236 Q HA 0.406 4.748 4.340 0.003 0.000 0.247 236 Q C 1.281 177.284 176.000 0.004 0.000 1.028 236 Q CA 0.931 56.737 55.803 0.005 0.000 0.910 236 Q CB 0.206 28.948 28.738 0.006 0.000 1.276 236 Q HN 0.685 nan 8.270 nan 0.000 0.489 237 G N 2.871 111.673 108.800 0.004 0.000 2.596 237 G HA2 -0.317 3.645 3.960 0.003 0.000 0.295 237 G HA3 -0.317 3.645 3.960 0.003 0.000 0.295 237 G C 0.147 175.049 174.900 0.003 0.000 1.240 237 G CA 0.515 45.618 45.100 0.004 0.000 0.985 237 G HN 0.795 nan 8.290 nan 0.000 0.555 238 D N 0.793 121.195 120.400 0.004 0.000 2.406 238 D HA 0.558 5.200 4.640 0.003 0.000 0.288 238 D C 0.934 177.237 176.300 0.004 0.000 1.186 238 D CA 0.492 54.495 54.000 0.004 0.000 1.098 238 D CB 0.002 40.806 40.800 0.006 0.000 1.160 238 D HN 1.299 nan 8.370 nan 0.000 0.561 239 G N -1.391 107.413 108.800 0.006 0.000 2.644 239 G HA2 0.457 4.419 3.960 0.003 0.000 0.307 239 G HA3 0.457 4.419 3.960 0.003 0.000 0.307 239 G C -1.407 173.502 174.900 0.016 0.000 1.250 239 G CA -0.684 44.419 45.100 0.005 0.000 0.996 239 G HN 0.374 nan 8.290 nan 0.000 0.489 240 V N 0.727 120.651 119.914 0.016 0.000 2.326 240 V HA 0.576 4.698 4.120 0.003 0.000 0.281 240 V C 0.670 176.805 176.094 0.068 0.000 1.015 240 V CA -0.436 61.889 62.300 0.042 0.000 0.823 240 V CB 0.585 32.433 31.823 0.040 0.000 1.009 240 V HN 1.023 nan 8.190 nan 0.000 0.436 241 S N 5.536 121.293 115.700 0.095 0.000 2.580 241 S HA 0.068 4.540 4.470 0.003 0.000 0.261 241 S C 0.879 175.635 174.600 0.260 0.000 1.366 241 S CA 0.291 58.574 58.200 0.138 0.000 0.996 241 S CB 0.471 63.737 63.200 0.109 0.000 0.902 241 S HN 0.818 nan 8.310 nan 0.000 0.566 242 F N 2.537 122.541 119.950 0.089 0.000 2.163 242 F HA 0.140 4.669 4.527 0.003 0.000 0.297 242 F C 2.198 178.095 175.800 0.162 0.000 1.094 242 F CA 1.024 59.116 58.000 0.153 0.000 1.290 242 F CB -1.484 37.576 39.000 0.101 0.000 1.017 242 F HN 0.736 nan 8.300 nan 0.000 0.483 243 A N 1.326 124.188 122.820 0.071 0.000 1.844 243 A HA -0.303 4.019 4.320 0.003 0.000 0.214 243 A C 2.128 179.701 177.584 -0.017 0.000 1.217 243 A CA 2.378 54.365 52.037 -0.083 0.000 0.644 243 A CB -1.529 17.459 19.000 -0.021 0.000 0.850 243 A HN 0.579 nan 8.150 nan 0.000 0.456 244 E N -1.030 119.210 120.200 0.066 0.000 2.208 244 E HA -0.308 4.044 4.350 0.003 0.000 0.202 244 E C 1.844 178.553 176.600 0.182 0.000 1.014 244 E CA 1.712 58.174 56.400 0.103 0.000 0.819 244 E CB -0.781 28.966 29.700 0.078 0.000 0.735 244 E HN 0.700 nan 8.360 nan 0.000 0.469 245 F N 2.229 122.215 119.950 0.058 0.000 2.161 245 F HA -0.185 4.344 4.527 0.003 0.000 0.300 245 F C 1.910 177.747 175.800 0.062 0.000 1.089 245 F CA 1.723 59.778 58.000 0.093 0.000 1.282 245 F CB -0.001 39.106 39.000 0.178 0.000 1.010 245 F HN -0.053 nan 8.300 nan 0.000 0.485 246 T N -0.490 113.953 114.554 -0.186 0.000 3.055 246 T HA -0.180 4.172 4.350 0.003 0.000 0.265 246 T C 1.356 175.958 174.700 -0.164 0.000 1.111 246 T CA 0.904 62.801 62.100 -0.338 0.000 1.118 246 T CB -0.665 67.945 68.868 -0.429 0.000 0.909 246 T HN 0.538 nan 8.240 nan 0.000 0.501 247 Y N 3.875 124.085 120.300 -0.150 0.000 2.102 247 Y HA -0.205 4.347 4.550 0.003 0.000 0.280 247 Y C -0.605 175.283 175.900 -0.019 0.000 1.178 247 Y CA 1.816 59.871 58.100 -0.076 0.000 1.146 247 Y CB -1.178 37.267 38.460 -0.024 0.000 0.968 247 Y HN 0.177 nan 8.280 nan 0.000 0.504 248 P HA -0.228 nan 4.420 nan 0.000 0.216 248 P C 1.577 178.882 177.300 0.008 0.000 1.153 248 P CA 2.264 65.435 63.100 0.118 0.000 0.858 248 P CB -0.288 31.479 31.700 0.112 0.000 0.789 249 I N -1.051 119.489 120.570 -0.051 0.000 2.142 249 I HA -0.187 3.985 4.170 0.003 0.000 0.240 249 I C 2.699 178.894 176.117 0.130 0.000 1.078 249 I CA 1.393 62.698 61.300 0.009 0.000 1.343 249 I CB -1.866 36.095 38.000 -0.065 0.000 1.046 249 I HN -0.068 nan 8.210 nan 0.000 0.405 250 M N 0.593 120.222 119.600 0.048 0.000 2.255 250 M HA -0.305 4.177 4.480 0.003 0.000 0.260 250 M C 2.403 178.909 176.300 0.342 0.000 1.069 250 M CA 2.001 57.426 55.300 0.210 0.000 1.089 250 M CB -1.558 30.940 32.600 -0.170 0.000 1.269 250 M HN 0.263 nan 8.290 nan 0.000 0.434 251 Q N -0.101 119.716 119.800 0.029 0.000 2.325 251 Q HA -0.129 4.213 4.340 0.003 0.000 0.211 251 Q C 1.821 178.012 176.000 0.318 0.000 0.988 251 Q CA 2.045 57.916 55.803 0.113 0.000 0.887 251 Q CB -0.520 28.148 28.738 -0.116 0.000 0.915 251 Q HN 0.647 nan 8.270 nan 0.000 0.440 252 G N -0.467 108.507 108.800 0.290 0.000 2.395 252 G HA2 -0.244 3.718 3.960 0.003 0.000 0.214 252 G HA3 -0.244 3.718 3.960 0.003 0.000 0.214 252 G C 1.034 176.147 174.900 0.354 0.000 1.177 252 G CA 0.436 45.719 45.100 0.306 0.000 0.794 252 G HN 0.524 nan 8.290 nan 0.000 0.532 253 W N 1.825 123.254 121.300 0.215 0.000 2.355 253 W HA -0.116 4.545 4.660 0.003 0.000 0.309 253 W C 1.812 178.391 176.519 0.100 0.000 1.206 253 W CA 1.828 59.284 57.345 0.185 0.000 1.284 253 W CB -0.365 29.226 29.460 0.218 0.000 1.145 253 W HN 0.211 nan 8.180 nan 0.000 0.502 254 D N -0.114 120.566 120.400 0.467 0.000 2.204 254 D HA -0.289 4.353 4.640 0.003 0.000 0.189 254 D C 1.725 177.996 176.300 -0.048 0.000 1.006 254 D CA 2.149 56.292 54.000 0.238 0.000 0.855 254 D CB -1.356 39.735 40.800 0.484 0.000 0.946 254 D HN 0.188 nan 8.370 nan 0.000 0.448 255 W N 1.051 122.311 121.300 -0.067 0.000 2.301 255 W HA -0.302 4.360 4.660 0.004 0.000 0.325 255 W C 2.200 178.628 176.519 -0.152 0.000 1.250 255 W CA 1.100 58.382 57.345 -0.106 0.000 1.261 255 W CB -1.451 28.065 29.460 0.094 0.000 1.157 255 W HN 0.057 nan 8.180 nan 0.000 0.473 256 F N 2.128 122.025 119.950 -0.089 0.000 2.045 256 F HA -0.327 4.203 4.527 0.004 0.000 0.297 256 F C 2.315 177.930 175.800 -0.308 0.000 1.114 256 F CA 2.693 60.498 58.000 -0.324 0.000 1.207 256 F CB -1.058 37.496 39.000 -0.743 0.000 0.964 256 F HN -0.106 nan 8.300 nan 0.000 0.486 257 E N 0.763 120.483 120.200 -0.800 0.000 2.045 257 E HA -0.284 4.068 4.350 0.003 0.000 0.212 257 E C 2.456 178.705 176.600 -0.585 0.000 1.039 257 E CA 2.137 57.978 56.400 -0.931 0.000 0.860 257 E CB -1.177 27.665 29.700 -1.429 0.000 0.776 257 E HN 0.507 nan 8.360 nan 0.000 0.467 258 L N -0.005 120.915 121.223 -0.504 0.000 2.051 258 L HA -0.232 4.110 4.340 0.003 0.000 0.214 258 L C 2.555 179.298 176.870 -0.211 0.000 1.076 258 L CA 1.596 56.184 54.840 -0.420 0.000 0.758 258 L CB -0.473 41.266 42.059 -0.533 0.000 0.890 258 L HN 0.128 nan 8.230 nan 0.000 0.433 259 F N -1.337 118.533 119.950 -0.134 0.000 2.234 259 F HA -0.290 4.240 4.527 0.004 0.000 0.299 259 F C 2.376 178.153 175.800 -0.038 0.000 1.087 259 F CA 1.203 59.202 58.000 -0.003 0.000 1.340 259 F CB -0.087 38.969 39.000 0.094 0.000 1.031 259 F HN 0.057 nan 8.300 nan 0.000 0.500 260 Y N 1.166 121.184 120.300 -0.470 0.000 2.201 260 Y HA 0.022 4.574 4.550 0.004 0.000 0.292 260 Y C 2.203 177.840 175.900 -0.437 0.000 1.119 260 Y CA 1.486 59.249 58.100 -0.561 0.000 1.127 260 Y CB -0.949 37.082 38.460 -0.715 0.000 1.019 260 Y HN 0.098 nan 8.280 nan 0.000 0.514 261 Q N -0.587 118.888 119.800 -0.543 0.000 2.482 261 Q HA -0.058 4.284 4.340 0.003 0.000 0.209 261 Q C 0.717 176.510 176.000 -0.344 0.000 0.961 261 Q CA 0.763 56.243 55.803 -0.539 0.000 0.945 261 Q CB 0.342 28.824 28.738 -0.427 0.000 1.012 261 Q HN 0.549 nan 8.270 nan 0.000 0.515 262 Q N -2.308 117.309 119.800 -0.306 0.000 1.812 262 Q HA 0.095 4.437 4.340 0.003 0.000 0.196 262 Q C 0.380 176.330 176.000 -0.083 0.000 0.679 262 Q CA 0.819 56.523 55.803 -0.165 0.000 0.793 262 Q CB 1.633 30.220 28.738 -0.253 0.000 1.215 262 Q HN 0.361 nan 8.270 nan 0.000 0.412 263 G N 1.398 110.101 108.800 -0.162 0.000 2.167 263 G HA2 -0.186 3.775 3.960 0.003 0.000 0.194 263 G HA3 -0.186 3.775 3.960 0.003 0.000 0.194 263 G C -0.172 174.819 174.900 0.152 0.000 1.027 263 G CA 0.207 45.259 45.100 -0.079 0.000 0.717 263 G HN 0.072 nan 8.290 nan 0.000 0.501 264 V N 1.063 121.077 119.914 0.166 0.000 2.389 264 V HA 0.448 4.570 4.120 0.003 0.000 0.264 264 V C 0.791 177.251 176.094 0.610 0.000 1.049 264 V CA 0.609 63.087 62.300 0.297 0.000 0.932 264 V CB 1.041 32.889 31.823 0.042 0.000 1.011 264 V HN 0.629 nan 8.190 nan 0.000 0.475 265 Q N 4.850 125.011 119.800 0.603 0.000 2.324 265 Q HA 0.642 4.984 4.340 0.003 0.000 0.373 265 Q C -0.412 175.983 176.000 0.659 0.000 0.909 265 Q CA -0.166 56.023 55.803 0.642 0.000 1.135 265 Q CB 1.151 30.157 28.738 0.446 0.000 1.313 265 Q HN 0.706 nan 8.270 nan 0.000 0.417 266 M N 0.849 120.861 119.600 0.687 0.000 2.342 266 M HA 0.252 4.734 4.480 0.003 0.000 0.276 266 M C -2.363 173.840 176.300 -0.162 0.000 1.054 266 M CA -0.190 55.379 55.300 0.447 0.000 0.930 266 M CB 2.462 35.286 32.600 0.373 0.000 1.929 266 M HN 0.326 nan 8.290 nan 0.000 0.492 267 Q N 3.912 123.356 119.800 -0.593 0.000 2.257 267 Q HA 0.802 5.144 4.340 0.003 0.000 0.262 267 Q C -1.751 173.888 176.000 -0.603 0.000 0.997 267 Q CA -0.602 54.656 55.803 -0.908 0.000 0.873 267 Q CB 1.992 29.918 28.738 -1.355 0.000 1.312 267 Q HN 0.799 nan 8.270 nan 0.000 0.450 268 I N 3.117 123.262 120.570 -0.707 0.000 2.476 268 I HA 0.546 4.718 4.170 0.003 0.000 0.281 268 I C -0.057 175.723 176.117 -0.562 0.000 1.040 268 I CA -0.664 60.176 61.300 -0.767 0.000 1.094 268 I CB 1.719 39.268 38.000 -0.751 0.000 1.219 268 I HN 0.697 nan 8.210 nan 0.000 0.450 269 G N 3.334 111.886 108.800 -0.412 0.000 2.685 269 G HA2 0.671 4.633 3.960 0.003 0.000 0.298 269 G HA3 0.671 4.633 3.960 0.003 0.000 0.298 269 G C -0.137 174.689 174.900 -0.123 0.000 1.277 269 G CA -0.848 44.111 45.100 -0.235 0.000 0.986 269 G HN 0.626 nan 8.290 nan 0.000 0.487 270 G N -0.778 107.999 108.800 -0.037 0.000 2.630 270 G HA2 0.337 4.299 3.960 0.003 0.000 0.236 270 G HA3 0.337 4.299 3.960 0.003 0.000 0.236 270 G C 1.475 176.400 174.900 0.042 0.000 1.248 270 G CA 0.791 45.902 45.100 0.018 0.000 0.844 270 G HN 1.349 nan 8.290 nan 0.000 0.588 271 S N -0.194 115.536 115.700 0.050 0.000 2.402 271 S HA -0.220 4.252 4.470 0.003 0.000 0.233 271 S C 1.680 176.335 174.600 0.091 0.000 1.030 271 S CA 1.957 60.195 58.200 0.063 0.000 1.003 271 S CB -0.219 63.005 63.200 0.040 0.000 0.813 271 S HN 0.809 nan 8.310 nan 0.000 0.477 272 D N 0.471 120.923 120.400 0.088 0.000 2.216 272 D HA -0.101 4.541 4.640 0.003 0.000 0.208 272 D C 1.669 178.055 176.300 0.143 0.000 0.960 272 D CA 0.479 54.542 54.000 0.104 0.000 0.861 272 D CB -0.716 40.127 40.800 0.072 0.000 0.985 272 D HN 0.286 nan 8.370 nan 0.000 0.493 273 Q N -0.161 119.710 119.800 0.118 0.000 2.585 273 Q HA -0.173 4.169 4.340 0.003 0.000 0.219 273 Q C 1.319 177.400 176.000 0.135 0.000 0.984 273 Q CA 0.240 56.114 55.803 0.119 0.000 0.915 273 Q CB -0.617 28.167 28.738 0.078 0.000 0.967 273 Q HN 0.524 nan 8.270 nan 0.000 0.530 274 Y N 0.726 121.062 120.300 0.059 0.000 2.014 274 Y HA -0.309 4.243 4.550 0.003 0.000 0.272 274 Y C 2.292 178.249 175.900 0.096 0.000 1.164 274 Y CA 2.219 60.363 58.100 0.074 0.000 1.114 274 Y CB -0.808 37.695 38.460 0.072 0.000 0.961 274 Y HN 0.175 nan 8.280 nan 0.000 0.489 275 G N -0.010 108.880 108.800 0.150 0.000 2.574 275 G HA2 -0.431 3.531 3.960 0.003 0.000 0.220 275 G HA3 -0.431 3.531 3.960 0.003 0.000 0.220 275 G C 1.516 176.423 174.900 0.012 0.000 1.173 275 G CA 1.485 46.624 45.100 0.066 0.000 0.772 275 G HN 0.635 nan 8.290 nan 0.000 0.585 276 N N 0.325 119.076 118.700 0.085 0.000 2.094 276 N HA -0.118 4.624 4.740 0.003 0.000 0.191 276 N C 2.248 177.811 175.510 0.088 0.000 1.023 276 N CA 1.131 54.256 53.050 0.124 0.000 0.857 276 N CB -0.257 38.353 38.487 0.204 0.000 1.013 276 N HN 0.374 nan 8.380 nan 0.000 0.426 277 I N 1.019 121.601 120.570 0.021 0.000 2.335 277 I HA -0.241 3.931 4.170 0.003 0.000 0.251 277 I C 1.794 177.928 176.117 0.028 0.000 1.129 277 I CA 0.744 62.080 61.300 0.060 0.000 1.402 277 I CB -0.263 37.705 38.000 -0.054 0.000 1.069 277 I HN 0.162 nan 8.210 nan 0.000 0.424 278 I N 0.309 120.800 120.570 -0.131 0.000 2.260 278 I HA -0.134 4.037 4.170 0.003 0.000 0.237 278 I C 2.676 178.771 176.117 -0.037 0.000 1.075 278 I CA 1.206 62.435 61.300 -0.118 0.000 1.376 278 I CB -1.482 36.418 38.000 -0.166 0.000 1.107 278 I HN 0.088 nan 8.210 nan 0.000 0.420 279 S N 1.354 117.054 115.700 -0.001 0.000 2.407 279 S HA -0.165 4.307 4.470 0.003 0.000 0.235 279 S C 2.078 176.693 174.600 0.025 0.000 1.036 279 S CA 1.443 59.657 58.200 0.023 0.000 1.013 279 S CB -0.851 62.382 63.200 0.055 0.000 0.820 279 S HN 0.657 nan 8.310 nan 0.000 0.476 280 G N 1.622 110.465 108.800 0.070 0.000 2.464 280 G HA2 -0.107 3.855 3.960 0.003 0.000 0.214 280 G HA3 -0.107 3.855 3.960 0.003 0.000 0.214 280 G C 1.291 176.165 174.900 -0.043 0.000 1.218 280 G CA 0.584 45.757 45.100 0.120 0.000 0.794 280 G HN 0.436 nan 8.290 nan 0.000 0.542 281 L N 0.443 121.581 121.223 -0.142 0.000 2.103 281 L HA -0.240 4.102 4.340 0.003 0.000 0.215 281 L C 2.932 179.616 176.870 -0.309 0.000 1.080 281 L CA 1.657 56.250 54.840 -0.412 0.000 0.764 281 L CB -0.375 41.495 42.059 -0.314 0.000 0.890 281 L HN 0.389 nan 8.230 nan 0.000 0.435 282 E N -0.741 119.356 120.200 -0.171 0.000 2.023 282 E HA -0.238 4.114 4.350 0.003 0.000 0.196 282 E C 2.174 178.677 176.600 -0.162 0.000 1.003 282 E CA 1.777 58.095 56.400 -0.136 0.000 0.809 282 E CB -0.225 29.435 29.700 -0.067 0.000 0.755 282 E HN 0.276 nan 8.360 nan 0.000 0.449 283 V N 1.044 120.884 119.914 -0.123 0.000 2.380 283 V HA -0.265 3.857 4.120 0.003 0.000 0.251 283 V C 2.351 178.273 176.094 -0.287 0.000 1.063 283 V CA 1.366 63.593 62.300 -0.121 0.000 1.055 283 V CB -0.538 31.288 31.823 0.004 0.000 0.657 283 V HN 0.147 nan 8.190 nan 0.000 0.455 284 V N -0.024 119.672 119.914 -0.362 0.000 2.252 284 V HA -0.328 3.794 4.120 0.003 0.000 0.249 284 V C 2.519 178.294 176.094 -0.532 0.000 1.056 284 V CA 2.547 64.525 62.300 -0.536 0.000 1.022 284 V CB -0.642 30.722 31.823 -0.766 0.000 0.641 284 V HN 0.568 nan 8.190 nan 0.000 0.445 285 K N 1.128 121.277 120.400 -0.418 0.000 1.965 285 K HA -0.138 4.183 4.320 0.003 0.000 0.218 285 K C 2.132 178.551 176.600 -0.301 0.000 1.048 285 K CA 2.206 58.295 56.287 -0.329 0.000 0.960 285 K CB -1.302 31.055 32.500 -0.239 0.000 0.732 285 K HN 0.319 nan 8.250 nan 0.000 0.444 286 A N 0.612 123.286 122.820 -0.244 0.000 2.023 286 A HA -0.249 4.073 4.320 0.003 0.000 0.223 286 A C 2.348 179.762 177.584 -0.285 0.000 1.180 286 A CA 2.860 54.777 52.037 -0.200 0.000 0.659 286 A CB -1.275 17.643 19.000 -0.136 0.000 0.817 286 A HN 0.560 nan 8.150 nan 0.000 0.466 287 A N -0.116 122.412 122.820 -0.486 0.000 1.835 287 A HA -0.160 4.162 4.320 0.003 0.000 0.215 287 A C 2.129 179.357 177.584 -0.593 0.000 1.199 287 A CA 1.517 53.062 52.037 -0.821 0.000 0.615 287 A CB -0.566 17.369 19.000 -1.774 0.000 0.838 287 A HN 0.572 nan 8.150 nan 0.000 0.444 288 R N -0.261 119.965 120.500 -0.457 0.000 2.261 288 R HA -0.120 4.222 4.340 0.003 0.000 0.236 288 R C 1.845 178.072 176.300 -0.121 0.000 1.141 288 R CA 1.311 57.312 56.100 -0.166 0.000 1.001 288 R CB -0.188 30.043 30.300 -0.116 0.000 0.866 288 R HN 0.578 nan 8.270 nan 0.000 0.468 289 E N 0.192 120.294 120.200 -0.163 0.000 2.057 289 E HA -0.066 4.286 4.350 0.003 0.000 0.190 289 E C 2.151 178.695 176.600 -0.093 0.000 0.969 289 E CA 1.324 57.659 56.400 -0.107 0.000 0.812 289 E CB -0.086 29.550 29.700 -0.106 0.000 0.777 289 E HN 0.306 nan 8.360 nan 0.000 0.455 290 S N 1.402 117.030 115.700 -0.119 0.000 2.407 290 S HA -0.223 4.248 4.470 0.003 0.000 0.235 290 S C 1.083 175.647 174.600 -0.059 0.000 1.036 290 S CA 0.823 58.973 58.200 -0.082 0.000 1.013 290 S CB -0.446 62.702 63.200 -0.086 0.000 0.820 290 S HN 0.088 nan 8.310 nan 0.000 0.476 291 E N 4.408 124.565 120.200 -0.071 0.000 3.250 291 E HA -0.034 4.318 4.350 0.003 0.000 0.244 291 E C -0.808 175.779 176.600 -0.022 0.000 0.931 291 E CA -0.828 55.549 56.400 -0.039 0.000 0.954 291 E CB 0.410 30.092 29.700 -0.030 0.000 0.894 291 E HN 0.313 nan 8.360 nan 0.000 0.560 292 P HA -0.161 nan 4.420 nan 0.000 0.210 292 P C 0.087 177.386 177.300 -0.002 0.000 1.191 292 P CA 0.783 63.880 63.100 -0.006 0.000 0.917 292 P CB -0.089 31.613 31.700 0.003 0.000 0.778 293 D N 0.926 121.327 120.400 0.001 0.000 2.412 293 D HA -0.004 4.638 4.640 0.003 0.000 0.257 293 D C -1.037 175.273 176.300 0.017 0.000 1.217 293 D CA -1.698 52.307 54.000 0.008 0.000 0.897 293 D CB 0.784 41.589 40.800 0.008 0.000 1.132 293 D HN 0.087 nan 8.370 nan 0.000 0.493 294 P HA -0.237 nan 4.420 nan 0.000 0.213 294 P C 1.219 178.554 177.300 0.059 0.000 1.170 294 P CA 1.378 64.495 63.100 0.029 0.000 0.898 294 P CB 0.231 31.943 31.700 0.020 0.000 0.787 295 Q N -0.295 119.544 119.800 0.065 0.000 2.182 295 Q HA -0.240 4.102 4.340 0.003 0.000 0.213 295 Q C 2.289 178.401 176.000 0.187 0.000 1.000 295 Q CA 1.694 57.563 55.803 0.111 0.000 0.889 295 Q CB -0.462 28.322 28.738 0.077 0.000 0.932 295 Q HN 0.462 nan 8.270 nan 0.000 0.415 296 E N 0.434 120.704 120.200 0.116 0.000 2.046 296 E HA -0.128 4.224 4.350 0.003 0.000 0.190 296 E C 2.030 178.747 176.600 0.196 0.000 0.982 296 E CA 0.606 57.081 56.400 0.125 0.000 0.800 296 E CB -0.115 29.602 29.700 0.029 0.000 0.756 296 E HN 0.311 nan 8.360 nan 0.000 0.449 297 R N 1.077 121.643 120.500 0.111 0.000 2.133 297 R HA -0.156 4.186 4.340 0.003 0.000 0.247 297 R C 2.341 178.702 176.300 0.102 0.000 1.151 297 R CA 1.213 57.363 56.100 0.083 0.000 0.971 297 R CB -0.214 30.108 30.300 0.036 0.000 0.866 297 R HN 0.020 nan 8.270 nan 0.000 0.447 298 K N -0.602 119.872 120.400 0.124 0.000 2.366 298 K HA -0.217 4.105 4.320 0.003 0.000 0.202 298 K C 0.716 177.164 176.600 -0.253 0.000 1.045 298 K CA 1.484 57.747 56.287 -0.039 0.000 0.934 298 K CB 0.128 32.605 32.500 -0.038 0.000 0.746 298 K HN 0.263 nan 8.250 nan 0.000 0.470 299 Y N -1.956 118.359 120.300 0.025 0.000 2.697 299 Y HA -0.053 4.499 4.550 0.003 0.000 0.268 299 Y C 1.934 177.872 175.900 0.063 0.000 1.092 299 Y CA 0.103 58.223 58.100 0.033 0.000 1.304 299 Y CB -0.432 38.037 38.460 0.014 0.000 1.446 299 Y HN -0.152 nan 8.280 nan 0.000 0.491 300 V N -1.369 118.693 119.914 0.247 0.000 2.720 300 V HA -0.077 4.045 4.120 0.003 0.000 0.256 300 V C 0.494 176.730 176.094 0.237 0.000 1.082 300 V CA 1.227 63.663 62.300 0.227 0.000 1.101 300 V CB -1.464 30.437 31.823 0.131 0.000 0.693 300 V HN 0.254 nan 8.190 nan 0.000 0.479 301 T N 2.636 117.270 114.554 0.133 0.000 2.845 301 T HA 0.410 4.762 4.350 0.003 0.000 0.288 301 T C -2.554 172.182 174.700 0.059 0.000 0.980 301 T CA -0.929 61.210 62.100 0.064 0.000 1.071 301 T CB 1.270 70.150 68.868 0.019 0.000 0.941 301 T HN 0.258 nan 8.240 nan 0.000 0.487 302 P HA 0.123 nan 4.420 nan 0.000 0.263 302 P C 0.397 177.700 177.300 0.004 0.000 1.276 302 P CA 0.114 63.218 63.100 0.006 0.000 0.986 302 P CB 0.281 31.951 31.700 -0.050 0.000 1.105 303 K N 0.795 121.205 120.400 0.016 0.000 2.015 303 K HA 0.023 4.345 4.320 0.003 0.000 0.215 303 K C 1.294 177.894 176.600 0.000 0.000 1.027 303 K CA 0.820 57.105 56.287 -0.003 0.000 0.960 303 K CB -0.673 31.816 32.500 -0.018 0.000 0.798 303 K HN 0.310 nan 8.250 nan 0.000 0.447 304 T N -0.743 113.816 114.554 0.009 0.000 2.771 304 T HA 0.253 4.605 4.350 0.003 0.000 0.290 304 T C 1.081 175.793 174.700 0.019 0.000 1.005 304 T CA 0.134 62.239 62.100 0.008 0.000 0.944 304 T CB 1.138 70.012 68.868 0.011 0.000 1.147 304 T HN 0.299 nan 8.240 nan 0.000 0.534 305 A N 0.659 123.483 122.820 0.007 0.000 2.168 305 A HA 0.134 4.456 4.320 0.003 0.000 0.215 305 A C 2.111 179.733 177.584 0.063 0.000 1.152 305 A CA 0.898 52.939 52.037 0.007 0.000 0.716 305 A CB -0.726 18.234 19.000 -0.066 0.000 0.794 305 A HN 0.688 nan 8.150 nan 0.000 0.465 306 L N -0.116 121.148 121.223 0.068 0.000 2.093 306 L HA -0.083 4.259 4.340 0.003 0.000 0.208 306 L C 0.543 177.503 176.870 0.150 0.000 1.085 306 L CA 1.234 56.143 54.840 0.116 0.000 0.755 306 L CB -0.430 41.686 42.059 0.095 0.000 0.904 306 L HN 0.172 nan 8.230 nan 0.000 0.435 307 D N 0.545 121.017 120.400 0.120 0.000 2.652 307 D HA 0.008 4.650 4.640 0.003 0.000 0.247 307 D C 0.189 176.533 176.300 0.074 0.000 1.232 307 D CA 0.290 54.369 54.000 0.132 0.000 0.863 307 D CB -0.297 40.576 40.800 0.122 0.000 1.023 307 D HN 0.235 nan 8.370 nan 0.000 0.474 308 E N 0.490 120.751 120.200 0.102 0.000 2.146 308 E HA 0.165 4.517 4.350 0.003 0.000 0.282 308 E C -0.111 176.467 176.600 -0.036 0.000 0.989 308 E CA -0.501 55.916 56.400 0.029 0.000 0.799 308 E CB 1.364 31.163 29.700 0.165 0.000 1.088 308 E HN 0.242 nan 8.360 nan 0.000 0.397 309 C N 3.080 122.298 119.300 -0.137 0.000 2.281 309 C HA 0.612 5.074 4.460 0.003 0.000 0.336 309 C C 0.812 175.780 174.990 -0.036 0.000 1.217 309 C CA -1.194 57.780 59.018 -0.073 0.000 1.730 309 C CB -1.278 26.276 27.740 -0.311 0.000 2.338 309 C HN 0.409 nan 8.230 nan 0.000 0.521 310 V N 1.629 121.609 119.914 0.110 0.000 2.850 310 V HA 1.059 5.181 4.120 0.003 0.000 0.315 310 V C 0.220 176.545 176.094 0.385 0.000 1.064 310 V CA -0.104 62.271 62.300 0.124 0.000 0.979 310 V CB 1.413 33.209 31.823 -0.045 0.000 1.039 310 V HN 1.259 nan 8.190 nan 0.000 0.452 311 G N 2.005 111.022 108.800 0.361 0.000 2.682 311 G HA2 0.769 4.731 3.960 0.003 0.000 0.300 311 G HA3 0.769 4.731 3.960 0.003 0.000 0.300 311 G C -1.424 173.691 174.900 0.359 0.000 1.391 311 G CA -0.636 44.672 45.100 0.346 0.000 0.990 311 G HN 1.403 nan 8.290 nan 0.000 0.501 312 F N -0.070 119.989 119.950 0.182 0.000 2.603 312 F HA 0.885 5.414 4.527 0.003 0.000 0.317 312 F C -0.308 175.573 175.800 0.134 0.000 1.066 312 F CA -1.228 56.911 58.000 0.232 0.000 0.941 312 F CB 2.357 41.585 39.000 0.380 0.000 1.291 312 F HN 0.554 nan 8.300 nan 0.000 0.472 313 T N 2.472 117.195 114.554 0.282 0.000 2.807 313 T HA 0.619 4.971 4.350 0.003 0.000 0.279 313 T C -0.341 174.452 174.700 0.156 0.000 0.993 313 T CA -0.496 61.669 62.100 0.108 0.000 0.970 313 T CB 0.896 69.888 68.868 0.207 0.000 0.950 313 T HN 1.057 nan 8.240 nan 0.000 0.441 314 V N 3.531 123.467 119.914 0.038 0.000 3.376 314 V HA 0.551 4.673 4.120 0.003 0.000 0.303 314 V C -2.040 174.081 176.094 0.044 0.000 1.100 314 V CA -1.624 60.713 62.300 0.063 0.000 1.126 314 V CB -0.353 31.477 31.823 0.011 0.000 1.085 314 V HN 0.817 nan 8.190 nan 0.000 0.480 315 P HA 0.226 nan 4.420 nan 0.000 0.275 315 P C -0.722 176.581 177.300 0.005 0.000 1.266 315 P CA -0.524 62.575 63.100 -0.003 0.000 0.793 315 P CB 0.807 32.483 31.700 -0.039 0.000 1.074 316 L N 1.182 122.404 121.223 -0.002 0.000 2.282 316 L HA 0.329 4.670 4.340 0.003 0.000 0.287 316 L C -0.830 176.039 176.870 -0.002 0.000 1.075 316 L CA -0.360 54.486 54.840 0.010 0.000 0.839 316 L CB -0.853 41.208 42.059 0.004 0.000 1.219 316 L HN 0.094 nan 8.230 nan 0.000 0.434 317 L N 5.403 126.641 121.223 0.024 0.000 2.257 317 L HA 0.634 4.976 4.340 0.003 0.000 0.290 317 L C 0.144 177.033 176.870 0.031 0.000 1.044 317 L CA 0.288 55.124 54.840 -0.006 0.000 0.810 317 L CB 1.354 43.438 42.059 0.042 0.000 1.193 317 L HN 0.834 nan 8.230 nan 0.000 0.425 318 T N -0.446 114.072 114.554 -0.060 0.000 2.900 318 T HA 0.619 4.971 4.350 0.003 0.000 0.295 318 T C -0.524 174.087 174.700 -0.148 0.000 1.044 318 T CA -1.072 61.029 62.100 0.002 0.000 0.995 318 T CB 1.469 70.342 68.868 0.010 0.000 1.072 318 T HN 0.479 nan 8.240 nan 0.000 0.473 319 D N 1.207 121.607 120.400 -0.001 0.000 2.363 319 D HA 0.149 4.791 4.640 0.003 0.000 0.240 319 D C 0.908 177.153 176.300 -0.091 0.000 1.236 319 D CA -0.606 53.334 54.000 -0.099 0.000 0.927 319 D CB 0.042 40.991 40.800 0.249 0.000 1.150 319 D HN 0.395 nan 8.370 nan 0.000 0.458 320 S N -0.898 114.735 115.700 -0.111 0.000 2.641 320 S HA -0.112 4.360 4.470 0.003 0.000 0.239 320 S C 1.289 175.867 174.600 -0.036 0.000 0.972 320 S CA 0.623 58.774 58.200 -0.083 0.000 0.954 320 S CB -0.509 62.640 63.200 -0.085 0.000 0.767 320 S HN 0.547 nan 8.310 nan 0.000 0.539 321 S N 0.613 116.310 115.700 -0.005 0.000 2.614 321 S HA 0.356 4.828 4.470 0.003 0.000 0.230 321 S C 1.371 175.976 174.600 0.008 0.000 0.952 321 S CA 0.389 58.596 58.200 0.010 0.000 0.949 321 S CB -0.682 62.539 63.200 0.036 0.000 0.786 321 S HN 0.660 nan 8.310 nan 0.000 0.478 322 G N 0.884 109.682 108.800 -0.004 0.000 2.244 322 G HA2 -0.198 3.764 3.960 0.003 0.000 0.274 322 G HA3 -0.198 3.764 3.960 0.003 0.000 0.274 322 G C 0.137 175.043 174.900 0.011 0.000 1.002 322 G CA 0.428 45.526 45.100 -0.003 0.000 0.740 322 G HN 1.240 nan 8.290 nan 0.000 0.516 323 A N -0.258 122.580 122.820 0.029 0.000 2.371 323 A HA 0.727 5.049 4.320 0.003 0.000 0.311 323 A C 0.370 178.001 177.584 0.078 0.000 1.068 323 A CA -0.702 51.360 52.037 0.041 0.000 0.744 323 A CB 1.167 20.189 19.000 0.036 0.000 1.239 323 A HN 0.228 nan 8.150 nan 0.000 0.435 324 K N 1.266 121.708 120.400 0.070 0.000 2.600 324 K HA -0.140 4.182 4.320 0.003 0.000 0.280 324 K C 0.169 176.896 176.600 0.211 0.000 0.971 324 K CA 0.529 56.882 56.287 0.110 0.000 1.053 324 K CB -0.067 32.477 32.500 0.073 0.000 0.856 324 K HN 0.730 nan 8.250 nan 0.000 0.495 325 F N 0.893 120.861 119.950 0.029 0.000 2.733 325 F HA -0.018 4.510 4.527 0.003 0.000 0.301 325 F C 1.295 177.176 175.800 0.135 0.000 1.240 325 F CA 0.167 58.194 58.000 0.045 0.000 1.432 325 F CB 0.204 39.168 39.000 -0.059 0.000 1.089 325 F HN 0.681 nan 8.300 nan 0.000 0.533 326 G N -0.672 108.203 108.800 0.126 0.000 2.799 326 G HA2 0.033 3.995 3.960 0.003 0.000 0.201 326 G HA3 0.033 3.995 3.960 0.003 0.000 0.201 326 G C 0.752 175.627 174.900 -0.041 0.000 1.142 326 G CA -0.263 44.894 45.100 0.094 0.000 0.910 326 G HN 0.079 nan 8.290 nan 0.000 0.710 327 K N 1.444 121.816 120.400 -0.047 0.000 2.814 327 K HA 0.392 4.714 4.320 0.003 0.000 0.213 327 K C 0.019 176.582 176.600 -0.062 0.000 1.113 327 K CA -0.078 56.150 56.287 -0.097 0.000 1.145 327 K CB 1.162 33.613 32.500 -0.082 0.000 0.948 327 K HN 0.121 nan 8.250 nan 0.000 0.464 328 S N -0.048 115.601 115.700 -0.085 0.000 2.745 328 S HA 0.750 5.222 4.470 0.003 0.000 0.292 328 S C 0.187 174.701 174.600 -0.143 0.000 1.127 328 S CA 0.336 58.478 58.200 -0.096 0.000 1.007 328 S CB 1.112 64.256 63.200 -0.094 0.000 1.165 328 S HN 0.543 nan 8.310 nan 0.000 0.544 329 A N 0.308 123.045 122.820 -0.139 0.000 5.654 329 A HA -0.096 4.226 4.320 0.003 0.000 0.254 329 A C 1.318 178.879 177.584 -0.038 0.000 2.251 329 A CA 0.657 52.629 52.037 -0.110 0.000 0.710 329 A CB -1.922 16.995 19.000 -0.138 0.000 1.019 329 A HN 1.515 nan 8.150 nan 0.000 0.342 330 G N -0.864 107.934 108.800 -0.005 0.000 2.572 330 G HA2 0.253 4.215 3.960 0.003 0.000 0.216 330 G HA3 0.253 4.215 3.960 0.003 0.000 0.216 330 G C 0.777 175.700 174.900 0.039 0.000 1.133 330 G CA 2.115 47.226 45.100 0.019 0.000 0.791 330 G HN 1.658 nan 8.290 nan 0.000 0.538 331 N N -1.661 117.073 118.700 0.057 0.000 2.626 331 N HA 0.300 5.042 4.740 0.003 0.000 0.339 331 N C 0.201 175.734 175.510 0.037 0.000 0.610 331 N CA 0.988 54.088 53.050 0.083 0.000 1.434 331 N CB -0.244 38.351 38.487 0.179 0.000 1.551 331 N HN 0.304 nan 8.380 nan 0.000 1.653 332 A N -0.348 122.532 122.820 0.100 0.000 2.525 332 A HA 0.761 5.083 4.320 0.003 0.000 0.291 332 A C -1.767 175.766 177.584 -0.086 0.000 1.268 332 A CA -0.366 51.583 52.037 -0.147 0.000 0.712 332 A CB 0.760 19.372 19.000 -0.647 0.000 1.320 332 A HN 0.134 nan 8.150 nan 0.000 0.456 333 I N 0.330 120.756 120.570 -0.241 0.000 2.521 333 I HA 0.427 4.599 4.170 0.003 0.000 0.277 333 I C -1.073 175.101 176.117 0.094 0.000 1.054 333 I CA 0.154 61.451 61.300 -0.005 0.000 1.117 333 I CB 0.765 38.688 38.000 -0.129 0.000 1.217 333 I HN 0.636 nan 8.210 nan 0.000 0.469 334 W N 4.513 125.894 121.300 0.135 0.000 2.380 334 W HA 0.626 5.288 4.660 0.004 0.000 0.441 334 W C 1.049 177.600 176.519 0.054 0.000 1.762 334 W CA -0.690 56.728 57.345 0.123 0.000 1.905 334 W CB 0.026 29.541 29.460 0.092 0.000 1.624 334 W HN 0.187 nan 8.180 nan 0.000 0.717 335 L N -0.223 121.155 121.223 0.258 0.000 2.388 335 L HA 0.055 4.397 4.340 0.003 0.000 0.209 335 L C 0.647 177.567 176.870 0.083 0.000 1.061 335 L CA 0.125 54.963 54.840 -0.002 0.000 0.834 335 L CB -0.616 41.394 42.059 -0.082 0.000 1.029 335 L HN 0.300 nan 8.230 nan 0.000 0.473 336 D N 2.735 123.209 120.400 0.123 0.000 2.660 336 D HA -0.074 4.568 4.640 0.003 0.000 0.253 336 D C -1.340 175.042 176.300 0.136 0.000 1.256 336 D CA -1.039 53.011 54.000 0.084 0.000 0.914 336 D CB 0.996 41.811 40.800 0.024 0.000 1.137 336 D HN 0.059 nan 8.370 nan 0.000 0.542 337 P HA -0.223 nan 4.420 nan 0.000 0.215 337 P C 0.752 178.204 177.300 0.253 0.000 1.157 337 P CA 1.188 64.432 63.100 0.240 0.000 0.874 337 P CB -0.152 31.741 31.700 0.321 0.000 0.790 338 Y N -0.260 120.042 120.300 0.003 0.000 2.550 338 Y HA 0.153 4.705 4.550 0.003 0.000 0.351 338 Y C 2.238 178.103 175.900 -0.058 0.000 1.160 338 Y CA 0.427 58.516 58.100 -0.019 0.000 1.337 338 Y CB -0.786 37.664 38.460 -0.017 0.000 1.196 338 Y HN 0.191 nan 8.280 nan 0.000 0.498 339 Q N -1.234 118.599 119.800 0.055 0.000 1.921 339 Q HA 0.162 4.504 4.340 0.003 0.000 0.192 339 Q C -0.615 175.366 176.000 -0.033 0.000 0.755 339 Q CA 0.229 55.980 55.803 -0.086 0.000 0.904 339 Q CB 1.072 29.654 28.738 -0.261 0.000 1.222 339 Q HN 0.135 nan 8.270 nan 0.000 0.417 340 T N 0.154 114.747 114.554 0.066 0.000 3.706 340 T HA 0.093 4.445 4.350 0.003 0.000 0.292 340 T C -1.078 173.704 174.700 0.137 0.000 0.693 340 T CA -0.218 61.967 62.100 0.141 0.000 1.126 340 T CB 1.146 70.167 68.868 0.255 0.000 1.043 340 T HN 0.137 nan 8.240 nan 0.000 0.501 341 S N 1.998 117.763 115.700 0.109 0.000 2.711 341 S HA -0.026 4.446 4.470 0.003 0.000 0.320 341 S C 2.144 176.840 174.600 0.160 0.000 1.240 341 S CA 0.461 58.726 58.200 0.110 0.000 1.034 341 S CB 0.207 63.491 63.200 0.139 0.000 0.741 341 S HN 0.699 nan 8.310 nan 0.000 0.496 342 V N 4.907 124.867 119.914 0.076 0.000 2.282 342 V HA -0.151 3.971 4.120 0.003 0.000 0.249 342 V C 1.753 177.991 176.094 0.239 0.000 1.057 342 V CA 2.402 64.718 62.300 0.026 0.000 1.032 342 V CB -1.677 30.100 31.823 -0.078 0.000 0.645 342 V HN 0.892 nan 8.190 nan 0.000 0.447 343 F N 2.545 122.573 119.950 0.128 0.000 2.065 343 F HA -0.182 4.347 4.527 0.003 0.000 0.298 343 F C 2.129 178.104 175.800 0.290 0.000 1.112 343 F CA 2.451 60.574 58.000 0.206 0.000 1.212 343 F CB -0.589 38.457 39.000 0.076 0.000 0.975 343 F HN 0.186 nan 8.300 nan 0.000 0.476 344 D N -0.117 120.483 120.400 0.332 0.000 2.123 344 D HA -0.228 4.414 4.640 0.003 0.000 0.196 344 D C 2.021 178.447 176.300 0.211 0.000 0.992 344 D CA 1.548 55.688 54.000 0.232 0.000 0.833 344 D CB -0.850 40.081 40.800 0.217 0.000 0.954 344 D HN 0.331 nan 8.370 nan 0.000 0.455 345 F N 0.849 120.885 119.950 0.143 0.000 2.010 345 F HA -0.292 4.237 4.527 0.003 0.000 0.296 345 F C 2.275 178.245 175.800 0.285 0.000 1.146 345 F CA 1.259 59.392 58.000 0.221 0.000 1.181 345 F CB -1.051 38.071 39.000 0.203 0.000 0.965 345 F HN -0.045 nan 8.300 nan 0.000 0.480 346 Y N 1.334 121.662 120.300 0.047 0.000 2.073 346 Y HA -0.342 4.210 4.550 0.003 0.000 0.270 346 Y C 2.460 178.232 175.900 -0.213 0.000 1.226 346 Y CA 1.843 59.859 58.100 -0.140 0.000 1.117 346 Y CB -1.277 37.114 38.460 -0.115 0.000 0.939 346 Y HN 0.199 nan 8.280 nan 0.000 0.504 347 G N -1.280 107.376 108.800 -0.240 0.000 2.514 347 G HA2 -0.398 3.563 3.960 0.003 0.000 0.217 347 G HA3 -0.398 3.563 3.960 0.003 0.000 0.217 347 G C 1.780 176.538 174.900 -0.236 0.000 1.198 347 G CA 1.024 45.895 45.100 -0.381 0.000 0.780 347 G HN 0.697 nan 8.290 nan 0.000 0.565 348 Y N -0.104 120.025 120.300 -0.284 0.000 2.321 348 Y HA -0.318 4.234 4.550 0.003 0.000 0.281 348 Y C 2.142 177.665 175.900 -0.628 0.000 1.200 348 Y CA 1.373 59.216 58.100 -0.428 0.000 1.269 348 Y CB -0.060 38.076 38.460 -0.540 0.000 0.972 348 Y HN 0.256 nan 8.280 nan 0.000 0.550 349 F N -2.750 116.940 119.950 -0.433 0.000 2.390 349 F HA -0.041 4.488 4.527 0.003 0.000 0.281 349 F C 2.093 177.592 175.800 -0.503 0.000 1.016 349 F CA 0.762 58.466 58.000 -0.492 0.000 1.286 349 F CB -1.277 37.409 39.000 -0.524 0.000 1.134 349 F HN -0.297 nan 8.300 nan 0.000 0.597 350 V N 1.193 120.790 119.914 -0.528 0.000 2.495 350 V HA -0.261 3.861 4.120 0.003 0.000 0.260 350 V C 0.554 176.394 176.094 -0.423 0.000 1.097 350 V CA 1.777 63.671 62.300 -0.678 0.000 1.105 350 V CB -0.451 30.650 31.823 -1.204 0.000 0.678 350 V HN 0.171 nan 8.190 nan 0.000 0.469 351 R N 0.951 121.245 120.500 -0.344 0.000 2.310 351 R HA 0.654 4.996 4.340 0.003 0.000 0.316 351 R C -0.524 175.670 176.300 -0.176 0.000 1.004 351 R CA -0.413 55.561 56.100 -0.210 0.000 0.900 351 R CB 1.156 31.362 30.300 -0.156 0.000 1.152 351 R HN 0.203 nan 8.270 nan 0.000 0.513 352 R N 0.664 121.065 120.500 -0.165 0.000 2.690 352 R HA 0.216 4.558 4.340 0.003 0.000 0.269 352 R C -0.839 175.376 176.300 -0.141 0.000 1.037 352 R CA -0.870 55.126 56.100 -0.174 0.000 0.877 352 R CB 2.107 32.252 30.300 -0.258 0.000 1.255 352 R HN 0.516 nan 8.270 nan 0.000 0.467 353 S N 1.762 117.380 115.700 -0.138 0.000 2.931 353 S HA -0.096 4.376 4.470 0.003 0.000 0.342 353 S C 0.884 175.437 174.600 -0.078 0.000 1.220 353 S CA 0.268 58.407 58.200 -0.101 0.000 1.045 353 S CB 0.044 63.172 63.200 -0.120 0.000 0.758 353 S HN 0.398 nan 8.310 nan 0.000 0.508 354 D N 2.663 123.056 120.400 -0.012 0.000 2.311 354 D HA -0.169 4.473 4.640 0.003 0.000 0.212 354 D C 1.881 178.216 176.300 0.058 0.000 0.972 354 D CA 1.404 55.460 54.000 0.094 0.000 0.887 354 D CB 0.128 41.005 40.800 0.128 0.000 0.915 354 D HN 0.798 nan 8.370 nan 0.000 0.497 355 Q N 0.645 120.435 119.800 -0.017 0.000 2.134 355 Q HA 0.046 4.388 4.340 0.003 0.000 0.195 355 Q C 1.800 177.749 176.000 -0.085 0.000 0.958 355 Q CA 0.658 56.439 55.803 -0.037 0.000 0.840 355 Q CB -0.685 28.026 28.738 -0.045 0.000 0.918 355 Q HN 0.121 nan 8.270 nan 0.000 0.467 356 E N 0.693 120.819 120.200 -0.123 0.000 2.187 356 E HA -0.231 4.121 4.350 0.003 0.000 0.199 356 E C 1.930 178.424 176.600 -0.176 0.000 1.004 356 E CA 1.283 57.579 56.400 -0.173 0.000 0.813 356 E CB -0.248 29.311 29.700 -0.235 0.000 0.736 356 E HN 0.263 nan 8.360 nan 0.000 0.468 357 V N 1.480 121.286 119.914 -0.181 0.000 2.252 357 V HA -0.411 3.711 4.120 0.003 0.000 0.255 357 V C 2.117 178.124 176.094 -0.145 0.000 1.071 357 V CA 2.750 64.929 62.300 -0.202 0.000 1.050 357 V CB -0.336 31.297 31.823 -0.317 0.000 0.654 357 V HN 0.344 nan 8.190 nan 0.000 0.448 358 E N 1.633 121.764 120.200 -0.115 0.000 1.927 358 E HA -0.303 4.049 4.350 0.003 0.000 0.221 358 E C 1.921 178.467 176.600 -0.091 0.000 0.965 358 E CA 2.309 58.659 56.400 -0.084 0.000 0.881 358 E CB -0.794 28.865 29.700 -0.068 0.000 0.810 358 E HN 0.843 nan 8.360 nan 0.000 0.569 359 N N 0.831 119.469 118.700 -0.103 0.000 2.396 359 N HA -0.232 4.510 4.740 0.003 0.000 0.191 359 N C 1.981 177.428 175.510 -0.105 0.000 1.015 359 N CA 1.538 54.516 53.050 -0.121 0.000 0.893 359 N CB -0.574 37.833 38.487 -0.132 0.000 0.956 359 N HN 0.372 nan 8.380 nan 0.000 0.445 360 L N -0.270 120.896 121.223 -0.095 0.000 2.341 360 L HA 0.120 4.462 4.340 0.003 0.000 0.214 360 L C 2.399 179.298 176.870 0.048 0.000 1.115 360 L CA 0.260 55.073 54.840 -0.045 0.000 0.820 360 L CB -0.106 41.849 42.059 -0.172 0.000 0.944 360 L HN 0.107 nan 8.230 nan 0.000 0.452 361 L N -0.541 120.674 121.223 -0.013 0.000 2.095 361 L HA -0.165 4.177 4.340 0.003 0.000 0.204 361 L C 2.459 179.336 176.870 0.012 0.000 1.080 361 L CA 1.163 56.010 54.840 0.011 0.000 0.759 361 L CB -0.194 41.856 42.059 -0.014 0.000 0.914 361 L HN 0.162 nan 8.230 nan 0.000 0.439 362 K N 0.011 120.380 120.400 -0.053 0.000 2.147 362 K HA -0.146 4.176 4.320 0.003 0.000 0.205 362 K C 1.922 178.369 176.600 -0.255 0.000 1.049 362 K CA 1.138 57.344 56.287 -0.134 0.000 0.936 362 K CB -0.078 32.304 32.500 -0.197 0.000 0.722 362 K HN 0.278 nan 8.250 nan 0.000 0.446 363 L N -0.884 120.198 121.223 -0.235 0.000 2.375 363 L HA 0.041 4.383 4.340 0.003 0.000 0.215 363 L C 0.853 177.524 176.870 -0.332 0.000 1.108 363 L CA 0.540 55.108 54.840 -0.453 0.000 0.830 363 L CB 0.229 42.089 42.059 -0.331 0.000 0.959 363 L HN 0.089 nan 8.230 nan 0.000 0.457 364 F N -1.111 118.794 119.950 -0.077 0.000 2.772 364 F HA 0.171 4.700 4.527 0.003 0.000 0.316 364 F C 0.728 176.385 175.800 -0.237 0.000 1.114 364 F CA -0.485 57.481 58.000 -0.057 0.000 1.191 364 F CB 0.608 39.632 39.000 0.040 0.000 1.065 364 F HN -0.157 nan 8.300 nan 0.000 0.534 365 T N -2.966 111.508 114.554 -0.133 0.000 2.952 365 T HA 0.423 4.775 4.350 0.003 0.000 0.305 365 T C -0.409 174.190 174.700 -0.167 0.000 1.064 365 T CA -0.493 61.433 62.100 -0.290 0.000 1.008 365 T CB 0.750 69.602 68.868 -0.026 0.000 1.078 365 T HN -0.055 nan 8.240 nan 0.000 0.459 366 F N 2.485 122.648 119.950 0.354 0.000 2.859 366 F HA 0.428 4.957 4.527 0.003 0.000 0.315 366 F C 0.750 176.729 175.800 0.299 0.000 1.207 366 F CA -0.809 57.381 58.000 0.317 0.000 1.370 366 F CB -0.643 38.227 39.000 -0.216 0.000 1.314 366 F HN 0.310 nan 8.300 nan 0.000 0.555 367 M N 2.066 121.910 119.600 0.407 0.000 2.157 367 M HA 0.327 4.809 4.480 0.003 0.000 0.354 367 M C -2.298 174.208 176.300 0.343 0.000 1.170 367 M CA -1.897 53.582 55.300 0.298 0.000 1.060 367 M CB 1.143 33.852 32.600 0.182 0.000 1.615 367 M HN -0.122 nan 8.290 nan 0.000 0.460 368 P HA -0.094 nan 4.420 nan 0.000 0.261 368 P C 1.074 178.481 177.300 0.178 0.000 1.183 368 P CA -0.088 63.171 63.100 0.265 0.000 0.761 368 P CB 0.091 31.905 31.700 0.191 0.000 0.785 369 I N 1.099 121.761 120.570 0.153 0.000 2.227 369 I HA -0.312 3.860 4.170 0.003 0.000 0.250 369 I C 1.109 177.268 176.117 0.070 0.000 1.087 369 I CA 2.045 63.394 61.300 0.082 0.000 1.352 369 I CB -2.182 35.849 38.000 0.052 0.000 1.043 369 I HN 0.160 nan 8.210 nan 0.000 0.425 370 S N 2.400 118.147 115.700 0.079 0.000 2.563 370 S HA -0.269 4.203 4.470 0.003 0.000 0.236 370 S C 1.766 176.401 174.600 0.059 0.000 1.085 370 S CA 1.937 60.175 58.200 0.063 0.000 1.341 370 S CB -0.865 62.375 63.200 0.067 0.000 1.186 370 S HN 0.807 nan 8.310 nan 0.000 0.408 371 E N 1.831 122.072 120.200 0.068 0.000 2.515 371 E HA -0.030 4.322 4.350 0.003 0.000 0.201 371 E C 1.601 178.239 176.600 0.063 0.000 1.071 371 E CA 0.343 56.780 56.400 0.062 0.000 0.880 371 E CB -0.573 29.166 29.700 0.066 0.000 0.828 371 E HN 0.666 nan 8.360 nan 0.000 0.540 372 I N 0.998 121.609 120.570 0.068 0.000 2.315 372 I HA -0.225 3.947 4.170 0.003 0.000 0.248 372 I C 1.519 177.659 176.117 0.038 0.000 1.117 372 I CA 1.505 62.840 61.300 0.059 0.000 1.404 372 I CB -0.002 38.035 38.000 0.060 0.000 1.071 372 I HN 0.068 nan 8.210 nan 0.000 0.419 373 T N 0.433 115.008 114.554 0.035 0.000 2.904 373 T HA -0.162 4.190 4.350 0.003 0.000 0.267 373 T C 1.766 176.487 174.700 0.034 0.000 1.059 373 T CA 1.296 63.413 62.100 0.028 0.000 1.137 373 T CB -0.151 68.731 68.868 0.024 0.000 0.879 373 T HN 0.188 nan 8.240 nan 0.000 0.467 374 K N 2.001 122.424 120.400 0.039 0.000 2.044 374 K HA -0.132 4.189 4.320 0.003 0.000 0.210 374 K C 2.095 178.722 176.600 0.046 0.000 1.049 374 K CA 2.018 58.330 56.287 0.040 0.000 0.927 374 K CB -1.249 31.276 32.500 0.042 0.000 0.713 374 K HN 0.269 nan 8.250 nan 0.000 0.443 375 T N 1.293 115.875 114.554 0.047 0.000 2.803 375 T HA -0.131 4.221 4.350 0.003 0.000 0.269 375 T C 1.544 176.284 174.700 0.066 0.000 1.052 375 T CA 1.566 63.696 62.100 0.051 0.000 1.136 375 T CB -0.154 68.737 68.868 0.038 0.000 0.864 375 T HN 0.145 nan 8.240 nan 0.000 0.467 376 M N 0.615 120.248 119.600 0.056 0.000 2.476 376 M HA 0.122 4.604 4.480 0.003 0.000 0.262 376 M C 2.033 178.387 176.300 0.090 0.000 1.079 376 M CA 0.893 56.241 55.300 0.080 0.000 1.104 376 M CB -0.822 31.807 32.600 0.047 0.000 1.409 376 M HN 0.160 nan 8.290 nan 0.000 0.467 377 E N 0.555 120.793 120.200 0.063 0.000 2.076 377 E HA -0.100 4.252 4.350 0.003 0.000 0.190 377 E C 1.970 178.596 176.600 0.044 0.000 0.979 377 E CA 0.966 57.393 56.400 0.045 0.000 0.807 377 E CB 0.183 29.903 29.700 0.034 0.000 0.761 377 E HN 0.283 nan 8.360 nan 0.000 0.454 378 E N -0.567 119.669 120.200 0.060 0.000 2.107 378 E HA -0.173 4.179 4.350 0.003 0.000 0.191 378 E C 1.983 178.624 176.600 0.068 0.000 0.982 378 E CA 0.987 57.420 56.400 0.055 0.000 0.809 378 E CB -0.369 29.367 29.700 0.060 0.000 0.756 378 E HN 0.386 nan 8.360 nan 0.000 0.459 379 H N 1.510 120.585 119.070 0.007 0.000 2.321 379 H HA -0.124 4.434 4.556 0.003 0.000 0.300 379 H C 2.076 177.403 175.328 -0.001 0.000 1.087 379 H CA 2.050 58.100 56.048 0.004 0.000 1.319 379 H CB -0.251 29.511 29.762 0.000 0.000 1.379 379 H HN 0.209 nan 8.280 nan 0.000 0.501 380 I N -0.892 119.620 120.570 -0.098 0.000 2.756 380 I HA -0.061 4.111 4.170 0.003 0.000 0.262 380 I C 1.723 177.770 176.117 -0.117 0.000 1.225 380 I CA 1.252 62.464 61.300 -0.147 0.000 1.472 380 I CB -0.358 37.620 38.000 -0.037 0.000 1.094 380 I HN 0.042 nan 8.210 nan 0.000 0.454 381 K N 0.329 120.683 120.400 -0.076 0.000 2.439 381 K HA -0.050 4.272 4.320 0.003 0.000 0.197 381 K C 0.052 176.609 176.600 -0.072 0.000 1.041 381 K CA 0.873 57.127 56.287 -0.054 0.000 0.970 381 K CB -0.111 32.373 32.500 -0.025 0.000 0.773 381 K HN 0.408 nan 8.250 nan 0.000 0.479 382 D N -0.880 119.447 120.400 -0.121 0.000 2.474 382 D HA 0.128 4.770 4.640 0.003 0.000 0.234 382 D C -2.432 173.736 176.300 -0.221 0.000 1.323 382 D CA -1.749 52.179 54.000 -0.120 0.000 0.915 382 D CB 1.348 42.111 40.800 -0.061 0.000 1.487 382 D HN -0.262 nan 8.370 nan 0.000 0.524 383 P HA -0.155 nan 4.420 nan 0.000 0.215 383 P C 1.181 178.390 177.300 -0.151 0.000 1.163 383 P CA 1.461 64.359 63.100 -0.336 0.000 0.894 383 P CB 0.126 31.719 31.700 -0.178 0.000 0.791 384 S N -2.072 113.586 115.700 -0.070 0.000 2.803 384 S HA 0.042 4.513 4.470 0.003 0.000 0.226 384 S C 1.566 176.175 174.600 0.014 0.000 0.962 384 S CA 0.452 58.645 58.200 -0.012 0.000 0.968 384 S CB -0.623 62.571 63.200 -0.009 0.000 0.786 384 S HN -0.068 nan 8.310 nan 0.000 0.527 385 K N 1.540 121.947 120.400 0.013 0.000 2.354 385 K HA 0.236 4.558 4.320 0.003 0.000 0.194 385 K C 0.267 176.941 176.600 0.122 0.000 1.038 385 K CA -0.123 56.194 56.287 0.051 0.000 1.052 385 K CB -0.114 32.401 32.500 0.025 0.000 0.861 385 K HN 0.479 nan 8.250 nan 0.000 0.535 386 R N -0.011 120.597 120.500 0.180 0.000 3.416 386 R HA -0.142 4.200 4.340 0.003 0.000 0.263 386 R C 1.016 177.466 176.300 0.250 0.000 1.053 386 R CA 0.402 56.643 56.100 0.235 0.000 0.705 386 R CB -2.616 27.749 30.300 0.109 0.000 1.124 386 R HN -0.050 nan 8.270 nan 0.000 0.444 387 V N -0.873 119.226 119.914 0.308 0.000 2.287 387 V HA -0.327 3.795 4.120 0.003 0.000 0.248 387 V C 2.602 178.787 176.094 0.152 0.000 1.053 387 V CA 2.347 64.766 62.300 0.200 0.000 1.027 387 V CB -0.618 31.306 31.823 0.168 0.000 0.646 387 V HN 0.677 nan 8.190 nan 0.000 0.447 388 A N -0.776 122.093 122.820 0.081 0.000 1.968 388 A HA -0.197 4.125 4.320 0.003 0.000 0.217 388 A C 2.150 179.660 177.584 -0.122 0.000 1.169 388 A CA 1.520 53.492 52.037 -0.107 0.000 0.638 388 A CB -0.470 18.308 19.000 -0.371 0.000 0.812 388 A HN 0.521 nan 8.150 nan 0.000 0.446 389 Q N -0.818 118.894 119.800 -0.145 0.000 2.170 389 Q HA -0.136 4.206 4.340 0.003 0.000 0.203 389 Q C 1.961 177.880 176.000 -0.135 0.000 0.976 389 Q CA 1.540 57.248 55.803 -0.159 0.000 0.858 389 Q CB -0.369 28.263 28.738 -0.177 0.000 0.907 389 Q HN 0.789 nan 8.270 nan 0.000 0.433 390 H N -0.981 118.050 119.070 -0.065 0.000 2.333 390 H HA -0.024 4.534 4.556 0.003 0.000 0.302 390 H C 1.735 177.091 175.328 0.047 0.000 1.075 390 H CA 1.847 57.901 56.048 0.009 0.000 1.348 390 H CB 0.253 30.052 29.762 0.062 0.000 1.393 390 H HN 0.272 nan 8.280 nan 0.000 0.509 391 T N 1.839 116.482 114.554 0.149 0.000 2.746 391 T HA -0.135 4.217 4.350 0.003 0.000 0.267 391 T C 2.109 176.836 174.700 0.045 0.000 1.039 391 T CA 1.104 63.262 62.100 0.096 0.000 1.142 391 T CB -0.385 68.525 68.868 0.070 0.000 0.866 391 T HN 0.103 nan 8.240 nan 0.000 0.444 392 L N 1.468 122.688 121.223 -0.005 0.000 2.109 392 L HA 0.286 4.628 4.340 0.003 0.000 0.207 392 L C 2.508 179.325 176.870 -0.089 0.000 1.086 392 L CA 1.599 56.419 54.840 -0.034 0.000 0.760 392 L CB -1.272 40.756 42.059 -0.052 0.000 0.910 392 L HN 0.191 nan 8.230 nan 0.000 0.437 393 A N 0.137 122.895 122.820 -0.103 0.000 1.855 393 A HA -0.237 4.085 4.320 0.003 0.000 0.215 393 A C 2.519 180.079 177.584 -0.041 0.000 1.191 393 A CA 1.733 53.654 52.037 -0.193 0.000 0.613 393 A CB -0.687 18.074 19.000 -0.398 0.000 0.829 393 A HN 0.523 nan 8.150 nan 0.000 0.442 394 R N -0.346 120.251 120.500 0.161 0.000 2.094 394 R HA -0.211 4.131 4.340 0.003 0.000 0.239 394 R C 2.058 178.390 176.300 0.054 0.000 1.137 394 R CA 2.029 58.222 56.100 0.154 0.000 0.943 394 R CB -0.364 30.029 30.300 0.156 0.000 0.850 394 R HN 0.473 nan 8.270 nan 0.000 0.433 395 E N 0.140 120.358 120.200 0.030 0.000 2.055 395 E HA -0.236 4.116 4.350 0.003 0.000 0.209 395 E C 2.087 178.700 176.600 0.021 0.000 1.036 395 E CA 1.899 58.321 56.400 0.037 0.000 0.849 395 E CB -0.709 29.002 29.700 0.018 0.000 0.767 395 E HN 0.292 nan 8.360 nan 0.000 0.461 396 V N 1.112 120.960 119.914 -0.110 0.000 2.252 396 V HA -0.280 3.842 4.120 0.003 0.000 0.249 396 V C 2.671 178.821 176.094 0.094 0.000 1.056 396 V CA 1.925 64.146 62.300 -0.131 0.000 1.022 396 V CB -0.808 30.545 31.823 -0.783 0.000 0.641 396 V HN 0.069 nan 8.190 nan 0.000 0.445 397 V N 0.133 120.114 119.914 0.112 0.000 2.255 397 V HA -0.313 3.809 4.120 0.003 0.000 0.247 397 V C 2.600 178.827 176.094 0.222 0.000 1.051 397 V CA 2.771 65.268 62.300 0.328 0.000 1.018 397 V CB -1.177 30.779 31.823 0.223 0.000 0.641 397 V HN 0.693 nan 8.190 nan 0.000 0.445 398 T N 0.742 115.372 114.554 0.127 0.000 2.684 398 T HA -0.241 4.111 4.350 0.003 0.000 0.267 398 T C 1.877 176.627 174.700 0.085 0.000 1.036 398 T CA 1.972 64.129 62.100 0.096 0.000 1.148 398 T CB -0.461 68.454 68.868 0.078 0.000 0.863 398 T HN 0.343 nan 8.240 nan 0.000 0.436 399 L N 1.596 122.882 121.223 0.105 0.000 1.989 399 L HA -0.007 4.335 4.340 0.003 0.000 0.211 399 L C 2.017 178.883 176.870 -0.007 0.000 1.071 399 L CA 1.793 56.681 54.840 0.079 0.000 0.749 399 L CB -0.682 41.494 42.059 0.195 0.000 0.890 399 L HN 0.149 nan 8.230 nan 0.000 0.431 400 V N -0.101 119.820 119.914 0.012 0.000 3.577 400 V HA 0.071 4.193 4.120 0.003 0.000 0.294 400 V C 0.825 176.676 176.094 -0.404 0.000 1.317 400 V CA 0.427 62.625 62.300 -0.171 0.000 1.169 400 V CB -1.025 30.700 31.823 -0.162 0.000 1.011 400 V HN 0.592 nan 8.190 nan 0.000 0.426 401 H N -0.433 118.620 119.070 -0.028 0.000 3.664 401 H HA 0.338 4.896 4.556 0.003 0.000 0.265 401 H C 0.984 176.308 175.328 -0.007 0.000 1.147 401 H CA 0.562 56.594 56.048 -0.027 0.000 1.142 401 H CB 1.256 31.012 29.762 -0.010 0.000 1.870 401 H HN 0.434 nan 8.280 nan 0.000 0.820 402 G N 2.100 110.947 108.800 0.077 0.000 2.755 402 G HA2 -0.320 3.642 3.960 0.003 0.000 0.686 402 G HA3 -0.320 3.642 3.960 0.003 0.000 0.686 402 G C 0.979 175.913 174.900 0.056 0.000 1.427 402 G CA 0.144 45.274 45.100 0.050 0.000 0.873 402 G HN 0.385 nan 8.290 nan 0.000 0.580 403 K N 0.101 120.524 120.400 0.038 0.000 2.002 403 K HA -0.109 4.213 4.320 0.003 0.000 0.209 403 K C 2.272 178.889 176.600 0.027 0.000 1.048 403 K CA 1.891 58.198 56.287 0.033 0.000 0.930 403 K CB -0.252 32.265 32.500 0.029 0.000 0.714 403 K HN 0.511 nan 8.250 nan 0.000 0.438 404 Q N 0.495 120.312 119.800 0.028 0.000 2.197 404 Q HA -0.260 4.082 4.340 0.003 0.000 0.211 404 Q C 2.082 178.095 176.000 0.021 0.000 0.993 404 Q CA 2.280 58.097 55.803 0.024 0.000 0.883 404 Q CB -0.070 28.685 28.738 0.028 0.000 0.916 404 Q HN 0.469 nan 8.270 nan 0.000 0.418 405 E N -0.555 119.662 120.200 0.029 0.000 2.122 405 E HA -0.017 4.335 4.350 0.003 0.000 0.190 405 E C 1.680 178.264 176.600 -0.026 0.000 0.977 405 E CA 1.044 57.454 56.400 0.016 0.000 0.820 405 E CB -0.332 29.396 29.700 0.046 0.000 0.770 405 E HN 0.319 nan 8.360 nan 0.000 0.462 406 A N 0.247 123.061 122.820 -0.011 0.000 1.915 406 A HA -0.278 4.044 4.320 0.003 0.000 0.220 406 A C 2.483 179.992 177.584 -0.126 0.000 1.198 406 A CA 2.305 54.306 52.037 -0.061 0.000 0.647 406 A CB -1.083 17.918 19.000 0.001 0.000 0.825 406 A HN 0.322 nan 8.150 nan 0.000 0.456 407 S N -1.032 114.636 115.700 -0.053 0.000 2.336 407 S HA 0.071 4.543 4.470 0.003 0.000 0.214 407 S C 2.408 176.981 174.600 -0.045 0.000 1.032 407 S CA 1.262 59.441 58.200 -0.036 0.000 1.001 407 S CB -0.691 62.509 63.200 0.000 0.000 0.953 407 S HN 0.949 nan 8.310 nan 0.000 0.430 408 A N 1.608 124.416 122.820 -0.020 0.000 1.969 408 A HA -0.245 4.077 4.320 0.003 0.000 0.223 408 A C 2.270 179.859 177.584 0.008 0.000 1.218 408 A CA 2.450 54.488 52.037 0.002 0.000 0.667 408 A CB -1.331 17.674 19.000 0.009 0.000 0.826 408 A HN 0.610 nan 8.150 nan 0.000 0.472 409 A N -0.954 121.824 122.820 -0.070 0.000 1.855 409 A HA -0.141 4.181 4.320 0.003 0.000 0.215 409 A C 2.030 179.522 177.584 -0.152 0.000 1.191 409 A CA 1.812 53.790 52.037 -0.098 0.000 0.613 409 A CB -0.675 18.136 19.000 -0.314 0.000 0.829 409 A HN 0.695 nan 8.150 nan 0.000 0.442 410 E N -0.019 119.932 120.200 -0.416 0.000 2.114 410 E HA -0.292 4.060 4.350 0.003 0.000 0.199 410 E C 1.379 178.124 176.600 0.241 0.000 1.008 410 E CA 1.684 58.045 56.400 -0.064 0.000 0.810 410 E CB -0.215 29.514 29.700 0.050 0.000 0.739 410 E HN 0.581 nan 8.360 nan 0.000 0.456 411 D N 0.309 120.792 120.400 0.138 0.000 2.103 411 D HA -0.219 4.423 4.640 0.003 0.000 0.190 411 D C 2.116 178.541 176.300 0.208 0.000 0.997 411 D CA 1.560 55.649 54.000 0.148 0.000 0.833 411 D CB -0.427 40.424 40.800 0.084 0.000 0.961 411 D HN 0.415 nan 8.370 nan 0.000 0.447 412 Q N -0.357 119.586 119.800 0.237 0.000 2.077 412 Q HA -0.168 4.173 4.340 0.003 0.000 0.206 412 Q C 1.903 178.190 176.000 0.478 0.000 0.989 412 Q CA 0.996 56.946 55.803 0.246 0.000 0.853 412 Q CB -0.199 28.655 28.738 0.194 0.000 0.907 412 Q HN 0.422 nan 8.270 nan 0.000 0.418 413 H N -0.247 119.224 119.070 0.669 0.000 2.556 413 H HA 0.132 4.690 4.556 0.003 0.000 0.273 413 H C 0.975 176.526 175.328 0.371 0.000 1.030 413 H CA 0.625 56.989 56.048 0.528 0.000 1.156 413 H CB 0.372 30.338 29.762 0.341 0.000 1.326 413 H HN 0.081 nan 8.280 nan 0.000 0.609 414 R N -0.690 120.058 120.500 0.413 0.000 2.476 414 R HA 0.107 4.449 4.340 0.003 0.000 0.276 414 R C 0.581 176.991 176.300 0.183 0.000 0.941 414 R CA -0.179 56.094 56.100 0.289 0.000 1.088 414 R CB 0.688 31.127 30.300 0.231 0.000 1.216 414 R HN 0.139 nan 8.270 nan 0.000 0.533 415 M N 0.224 119.923 119.600 0.166 0.000 1.782 415 M HA 0.038 4.520 4.480 0.003 0.000 0.199 415 M C 0.986 177.337 176.300 0.085 0.000 1.314 415 M CA 0.204 55.563 55.300 0.097 0.000 0.877 415 M CB -0.060 32.577 32.600 0.061 0.000 1.222 415 M HN -0.149 nan 8.290 nan 0.000 0.419 416 M N 0.000 119.633 119.600 0.055 0.000 2.572 416 M HA 0.000 4.482 4.480 0.003 0.000 0.227 416 M CA 0.000 55.329 55.300 0.049 0.000 0.988 416 M CB 0.000 32.619 32.600 0.032 0.000 1.302 416 M HN 0.000 nan 8.290 nan 0.000 0.411