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 2gmn_1_A DATA FIRST_RESID 29 DATA SEQUENCE VAMKKWTAPF EPFQLIDNIY YVGTDGIAVY VIKTSQGLIL MDTAMPQSTG DATA SEQUENCE MIKDNIAKLG FKVADIKLIL NTHAHLDHTG GFAEIKKETG AQLVAGERDK DATA SEQUENCE PLLEGGYYPG DEKNEDLAFP AVKVDRAVKE GDRVTLGDTT LTAHATPGHS DATA SEQUENCE PGcTSWEMTV KDGKEDREVL FFcSGTVALN RLVGQPTYAG IVDDYRATFA DATA SEQUENCE KAKAMKIDVL LGPHPEVYGM QAKRAEMKDG APNPFIKPGE LVTYATSLSE DATA SEQUENCE DFDKQLAKQT AALE 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 29 V HA 0.000 nan 4.120 nan 0.000 0.244 29 V C 0.000 175.729 176.094 -0.609 0.000 1.182 29 V CA 0.000 62.014 62.300 -0.476 0.000 1.235 29 V CB 0.000 31.426 31.823 -0.661 0.000 1.184 30 A N 1.458 123.926 122.820 -0.586 0.000 2.019 30 A HA -0.122 4.230 4.320 0.053 0.000 0.219 30 A C 1.819 179.434 177.584 0.052 0.000 1.164 30 A CA 2.345 54.262 52.037 -0.200 0.000 0.644 30 A CB -0.458 18.528 19.000 -0.022 0.000 0.805 30 A HN 0.812 nan 8.150 nan 0.000 0.449 31 M N -2.961 116.625 119.600 -0.023 0.000 2.419 31 M HA 0.408 4.920 4.480 0.053 0.000 0.252 31 M C 0.921 177.233 176.300 0.021 0.000 1.143 31 M CA 0.419 55.735 55.300 0.026 0.000 0.985 31 M CB 0.410 33.018 32.600 0.013 0.000 1.489 31 M HN 0.194 nan 8.290 nan 0.000 0.484 32 K N 1.501 121.900 120.400 -0.001 0.000 4.399 32 K HA 0.267 4.619 4.320 0.053 0.000 0.226 32 K C 1.537 178.188 176.600 0.084 0.000 1.205 32 K CA -0.232 56.066 56.287 0.018 0.000 1.822 32 K CB 0.315 32.799 32.500 -0.027 0.000 2.605 32 K HN 0.062 nan 8.250 nan 0.000 0.531 33 K N -0.244 120.205 120.400 0.082 0.000 2.103 33 K HA -0.140 4.212 4.320 0.053 0.000 0.207 33 K C 1.722 178.537 176.600 0.358 0.000 1.048 33 K CA 1.598 58.001 56.287 0.193 0.000 0.930 33 K CB -0.065 32.550 32.500 0.191 0.000 0.716 33 K HN 0.315 nan 8.250 nan 0.000 0.444 34 W N 0.646 121.995 121.300 0.081 0.000 2.465 34 W HA -0.060 4.661 4.660 0.100 0.000 0.268 34 W C 2.046 178.606 176.519 0.069 0.000 1.242 34 W CA 1.539 58.938 57.345 0.089 0.000 1.248 34 W CB -0.741 28.767 29.460 0.081 0.000 1.118 34 W HN 0.247 nan 8.180 nan 0.000 0.587 35 T N -3.413 111.307 114.554 0.277 0.000 3.023 35 T HA 0.561 4.943 4.350 0.053 0.000 0.253 35 T C 0.832 175.623 174.700 0.151 0.000 1.038 35 T CA 0.168 62.373 62.100 0.176 0.000 0.962 35 T CB -0.234 68.714 68.868 0.134 0.000 1.018 35 T HN -0.053 nan 8.240 nan 0.000 0.521 36 A N 3.140 126.063 122.820 0.172 0.000 2.425 36 A HA 0.595 4.947 4.320 0.053 0.000 0.249 36 A C -2.484 175.212 177.584 0.186 0.000 1.084 36 A CA -1.434 50.698 52.037 0.158 0.000 0.781 36 A CB -0.069 19.026 19.000 0.160 0.000 1.019 36 A HN 0.254 nan 8.150 nan 0.000 0.490 37 P HA 0.410 nan 4.420 nan 0.000 0.272 37 P C -0.928 176.537 177.300 0.276 0.000 1.223 37 P CA 0.188 63.396 63.100 0.180 0.000 0.784 37 P CB 0.325 32.090 31.700 0.109 0.000 0.923 38 F N 0.475 120.514 119.950 0.147 0.000 2.581 38 F HA 0.319 4.885 4.527 0.065 0.000 0.311 38 F C -0.179 175.745 175.800 0.205 0.000 1.113 38 F CA -1.126 56.978 58.000 0.173 0.000 0.935 38 F CB 1.895 41.032 39.000 0.228 0.000 1.232 38 F HN 0.141 nan 8.300 nan 0.000 0.445 39 E N 7.213 127.293 120.200 -0.200 0.000 2.324 39 E HA 0.260 4.642 4.350 0.053 0.000 0.271 39 E C -2.423 174.400 176.600 0.373 0.000 1.028 39 E CA -1.917 54.502 56.400 0.032 0.000 0.890 39 E CB 0.576 30.213 29.700 -0.105 0.000 1.004 39 E HN 0.155 nan 8.360 nan 0.000 0.431 40 P HA 0.127 nan 4.420 nan 0.000 0.269 40 P C -0.839 176.776 177.300 0.525 0.000 1.215 40 P CA 0.052 63.423 63.100 0.452 0.000 0.780 40 P CB 0.185 32.046 31.700 0.269 0.000 0.898 41 F N -2.511 117.653 119.950 0.357 0.000 2.693 41 F HA 0.414 4.978 4.527 0.062 0.000 0.309 41 F C -0.777 175.206 175.800 0.305 0.000 1.129 41 F CA -1.490 56.686 58.000 0.293 0.000 0.948 41 F CB 1.292 40.434 39.000 0.237 0.000 1.315 41 F HN 0.221 nan 8.300 nan 0.000 0.447 42 Q N 2.829 122.835 119.800 0.343 0.000 2.281 42 Q HA 0.263 4.635 4.340 0.053 0.000 0.267 42 Q C -0.112 175.916 176.000 0.046 0.000 1.053 42 Q CA -0.237 55.539 55.803 -0.045 0.000 0.905 42 Q CB 1.310 30.035 28.738 -0.022 0.000 1.195 42 Q HN 1.011 nan 8.270 nan 0.000 0.398 43 L N 5.276 126.358 121.223 -0.236 0.000 2.121 43 L HA 0.356 4.728 4.340 0.053 0.000 0.200 43 L C 0.216 176.994 176.870 -0.153 0.000 1.077 43 L CA 0.695 55.411 54.840 -0.206 0.000 0.766 43 L CB 0.517 42.290 42.059 -0.477 0.000 0.931 43 L HN 0.749 nan 8.230 nan 0.000 0.452 44 I N -0.937 119.508 120.570 -0.208 0.000 2.649 44 I HA 0.207 4.409 4.170 0.053 0.000 0.289 44 I C -0.293 175.730 176.117 -0.157 0.000 1.222 44 I CA -0.485 60.742 61.300 -0.122 0.000 1.046 44 I CB 1.049 38.999 38.000 -0.083 0.000 1.272 44 I HN 0.300 nan 8.210 nan 0.000 0.425 45 D N 4.445 124.781 120.400 -0.107 0.000 3.927 45 D HA -0.322 4.350 4.640 0.053 0.000 0.142 45 D C 0.509 176.732 176.300 -0.129 0.000 0.830 45 D CA 2.309 56.264 54.000 -0.074 0.000 1.091 45 D CB -0.409 40.368 40.800 -0.038 0.000 0.495 45 D HN 0.822 nan 8.370 nan 0.000 0.489 46 N N 1.262 119.930 118.700 -0.053 0.000 2.314 46 N HA 0.096 4.868 4.740 0.053 0.000 0.200 46 N C 0.272 175.799 175.510 0.028 0.000 1.135 46 N CA 0.135 53.220 53.050 0.058 0.000 0.835 46 N CB -0.339 38.217 38.487 0.115 0.000 0.989 46 N HN 0.515 nan 8.380 nan 0.000 0.478 47 I N 1.182 121.649 120.570 -0.172 0.000 2.321 47 I HA 0.265 4.467 4.170 0.053 0.000 0.291 47 I C -0.833 175.115 176.117 -0.282 0.000 0.998 47 I CA -0.875 60.373 61.300 -0.085 0.000 1.227 47 I CB 0.552 38.509 38.000 -0.072 0.000 1.368 47 I HN -0.114 nan 8.210 nan 0.000 0.466 48 Y N 5.093 125.410 120.300 0.027 0.000 2.393 48 Y HA 0.331 4.909 4.550 0.047 0.000 0.341 48 Y C -0.404 175.471 175.900 -0.041 0.000 0.988 48 Y CA -0.822 57.274 58.100 -0.006 0.000 1.078 48 Y CB 1.580 40.097 38.460 0.095 0.000 1.203 48 Y HN 0.398 nan 8.280 nan 0.000 0.453 49 Y N 3.539 123.659 120.300 -0.300 0.000 2.365 49 Y HA 0.390 4.976 4.550 0.061 0.000 0.340 49 Y C 0.539 176.324 175.900 -0.191 0.000 1.016 49 Y CA -0.420 57.434 58.100 -0.409 0.000 1.196 49 Y CB 0.840 38.775 38.460 -0.875 0.000 1.167 49 Y HN 0.456 nan 8.280 nan 0.000 0.509 50 V N 3.302 122.949 119.914 -0.446 0.000 3.111 50 V HA 0.561 4.713 4.120 0.053 0.000 0.343 50 V C 0.723 176.644 176.094 -0.287 0.000 1.417 50 V CA 0.290 62.480 62.300 -0.183 0.000 1.142 50 V CB -0.279 31.488 31.823 -0.094 0.000 1.114 50 V HN 0.854 nan 8.190 nan 0.000 0.520 51 G N 1.427 109.808 108.800 -0.698 0.000 2.531 51 G HA2 0.544 4.536 3.960 0.053 0.000 0.253 51 G HA3 0.544 4.536 3.960 0.053 0.000 0.253 51 G C 0.205 175.133 174.900 0.046 0.000 1.439 51 G CA 0.430 45.265 45.100 -0.443 0.000 1.056 51 G HN 0.692 nan 8.290 nan 0.000 0.555 52 T N -3.514 111.094 114.554 0.091 0.000 2.889 52 T HA 0.327 4.709 4.350 0.053 0.000 0.278 52 T C 0.751 175.618 174.700 0.279 0.000 0.995 52 T CA 0.254 62.484 62.100 0.216 0.000 0.966 52 T CB 1.537 70.490 68.868 0.142 0.000 1.237 52 T HN 0.266 nan 8.240 nan 0.000 0.591 53 D N -0.832 119.738 120.400 0.283 0.000 2.350 53 D HA 0.137 4.809 4.640 0.053 0.000 0.216 53 D C 1.676 178.082 176.300 0.176 0.000 0.968 53 D CA 1.274 55.413 54.000 0.232 0.000 0.894 53 D CB -0.548 40.420 40.800 0.281 0.000 0.909 53 D HN 0.742 nan 8.370 nan 0.000 0.520 54 G N -1.051 107.886 108.800 0.229 0.000 3.215 54 G HA2 0.261 4.253 3.960 0.053 0.000 0.236 54 G HA3 0.261 4.253 3.960 0.053 0.000 0.236 54 G C 0.273 175.254 174.900 0.135 0.000 1.029 54 G CA -0.255 45.032 45.100 0.311 0.000 0.909 54 G HN 0.186 nan 8.290 nan 0.000 0.543 55 I N 1.565 122.119 120.570 -0.026 0.000 2.466 55 I HA 0.563 4.765 4.170 0.053 0.000 0.289 55 I C -0.237 175.769 176.117 -0.185 0.000 1.026 55 I CA -1.074 60.070 61.300 -0.260 0.000 1.078 55 I CB 2.330 40.068 38.000 -0.437 0.000 1.249 55 I HN 0.024 nan 8.210 nan 0.000 0.429 56 A N 6.719 129.421 122.820 -0.196 0.000 2.289 56 A HA 0.784 5.136 4.320 0.053 0.000 0.298 56 A C -0.546 176.676 177.584 -0.603 0.000 1.208 56 A CA -0.316 51.500 52.037 -0.368 0.000 0.845 56 A CB 0.692 19.711 19.000 0.032 0.000 1.125 56 A HN 0.465 nan 8.150 nan 0.000 0.517 57 V N 2.585 121.890 119.914 -1.015 0.000 2.876 57 V HA 0.562 4.714 4.120 0.053 0.000 0.312 57 V C -1.297 174.215 176.094 -0.970 0.000 1.085 57 V CA -0.482 61.392 62.300 -0.709 0.000 0.945 57 V CB 1.698 33.268 31.823 -0.422 0.000 1.017 57 V HN 0.825 nan 8.190 nan 0.000 0.428 58 Y N 1.337 121.491 120.300 -0.244 0.000 2.512 58 Y HA 0.723 5.236 4.550 -0.062 0.000 0.348 58 Y C -0.261 175.525 175.900 -0.190 0.000 0.990 58 Y CA -1.110 56.883 58.100 -0.178 0.000 1.033 58 Y CB 2.186 40.623 38.460 -0.038 0.000 1.259 58 Y HN 0.333 nan 8.280 nan 0.000 0.461 59 V N 4.429 124.347 119.914 0.008 0.000 2.435 59 V HA 0.433 4.585 4.120 0.053 0.000 0.290 59 V C -0.336 175.719 176.094 -0.065 0.000 1.030 59 V CA -0.739 61.474 62.300 -0.145 0.000 0.881 59 V CB 1.474 33.085 31.823 -0.353 0.000 0.983 59 V HN 0.573 nan 8.190 nan 0.000 0.445 60 I N 4.926 125.401 120.570 -0.159 0.000 2.355 60 I HA 0.397 4.599 4.170 0.053 0.000 0.288 60 I C 0.164 176.183 176.117 -0.164 0.000 0.999 60 I CA -0.409 60.838 61.300 -0.089 0.000 1.163 60 I CB 1.298 39.225 38.000 -0.122 0.000 1.316 60 I HN 0.500 nan 8.210 nan 0.000 0.454 61 K N 6.012 126.361 120.400 -0.085 0.000 2.312 61 K HA 0.349 4.701 4.320 0.053 0.000 0.287 61 K C -0.071 176.516 176.600 -0.022 0.000 1.062 61 K CA -0.176 56.043 56.287 -0.113 0.000 0.934 61 K CB 0.849 33.375 32.500 0.042 0.000 1.027 61 K HN 0.756 nan 8.250 nan 0.000 0.478 62 T N -0.241 114.282 114.554 -0.052 0.000 2.940 62 T HA 0.155 4.537 4.350 0.053 0.000 0.288 62 T C 1.138 175.833 174.700 -0.008 0.000 1.045 62 T CA -0.397 61.686 62.100 -0.028 0.000 1.018 62 T CB 1.437 70.272 68.868 -0.055 0.000 1.151 62 T HN 0.495 nan 8.240 nan 0.000 0.529 63 S N 0.002 115.701 115.700 -0.003 0.000 2.555 63 S HA -0.007 4.495 4.470 0.053 0.000 0.230 63 S C 0.895 175.490 174.600 -0.007 0.000 0.978 63 S CA 0.249 58.451 58.200 0.003 0.000 0.934 63 S CB -0.338 62.864 63.200 0.004 0.000 0.766 63 S HN 0.684 nan 8.310 nan 0.000 0.533 64 Q N 0.811 120.598 119.800 -0.022 0.000 2.129 64 Q HA 0.474 4.846 4.340 0.053 0.000 0.274 64 Q C 0.608 176.582 176.000 -0.043 0.000 0.854 64 Q CA 0.381 56.166 55.803 -0.029 0.000 1.123 64 Q CB 0.702 29.421 28.738 -0.032 0.000 1.226 64 Q HN 0.627 nan 8.270 nan 0.000 0.454 65 G N 0.219 108.993 108.800 -0.045 0.000 2.343 65 G HA2 -0.068 3.924 3.960 0.053 0.000 0.562 65 G HA3 -0.068 3.924 3.960 0.053 0.000 0.562 65 G C -1.506 173.331 174.900 -0.105 0.000 1.269 65 G CA -1.087 43.975 45.100 -0.064 0.000 1.011 65 G HN 0.085 nan 8.290 nan 0.000 0.498 66 L N -0.024 121.114 121.223 -0.142 0.000 2.331 66 L HA 0.718 5.090 4.340 0.053 0.000 0.275 66 L C 0.231 176.974 176.870 -0.211 0.000 1.022 66 L CA -0.977 53.734 54.840 -0.215 0.000 0.812 66 L CB 1.797 43.690 42.059 -0.276 0.000 1.257 66 L HN 0.478 nan 8.230 nan 0.000 0.435 67 I N 3.019 123.444 120.570 -0.241 0.000 2.354 67 I HA 0.276 4.478 4.170 0.053 0.000 0.292 67 I C -0.652 175.297 176.117 -0.280 0.000 0.989 67 I CA -0.631 60.508 61.300 -0.269 0.000 1.188 67 I CB 1.991 39.810 38.000 -0.301 0.000 1.342 67 I HN 0.322 nan 8.210 nan 0.000 0.457 68 L N 7.602 128.662 121.223 -0.273 0.000 2.272 68 L HA 0.478 4.850 4.340 0.053 0.000 0.289 68 L C -0.408 176.294 176.870 -0.280 0.000 1.032 68 L CA -0.368 54.330 54.840 -0.237 0.000 0.810 68 L CB 1.259 43.210 42.059 -0.180 0.000 1.205 68 L HN 0.591 nan 8.230 nan 0.000 0.422 69 M N 5.420 124.864 119.600 -0.259 0.000 2.069 69 M HA 0.433 4.945 4.480 0.053 0.000 0.349 69 M C -0.888 175.354 176.300 -0.097 0.000 1.194 69 M CA 0.327 55.453 55.300 -0.291 0.000 1.081 69 M CB -0.565 31.755 32.600 -0.468 0.000 1.500 69 M HN 0.763 nan 8.290 nan 0.000 0.438 70 D N 1.026 121.421 120.400 -0.007 0.000 10.579 70 D HA -0.156 4.516 4.640 0.053 0.000 0.361 70 D C -0.404 175.956 176.300 0.101 0.000 3.052 70 D CA 1.347 55.424 54.000 0.128 0.000 2.480 70 D CB -0.443 40.349 40.800 -0.013 0.000 1.162 70 D HN 0.805 nan 8.370 nan 0.000 0.997 71 T N -3.488 111.035 114.554 -0.051 0.000 2.573 71 T HA 0.894 5.276 4.350 0.053 0.000 0.259 71 T C 0.019 174.575 174.700 -0.241 0.000 0.886 71 T CA 0.155 62.172 62.100 -0.137 0.000 1.110 71 T CB 1.476 70.272 68.868 -0.119 0.000 1.421 71 T HN 0.940 nan 8.240 nan 0.000 0.523 72 A N -0.210 122.468 122.820 -0.237 0.000 3.458 72 A HA 0.787 5.139 4.320 0.053 0.000 0.205 72 A C -0.071 177.371 177.584 -0.236 0.000 1.060 72 A CA -0.982 50.898 52.037 -0.260 0.000 0.829 72 A CB 0.224 19.119 19.000 -0.174 0.000 1.419 72 A HN 0.746 nan 8.150 nan 0.000 0.644 73 M N 0.547 120.063 119.600 -0.141 0.000 2.250 73 M HA 0.113 4.625 4.480 0.053 0.000 0.325 73 M C -1.631 174.645 176.300 -0.040 0.000 1.084 73 M CA -1.637 53.631 55.300 -0.053 0.000 1.161 73 M CB -0.578 32.061 32.600 0.065 0.000 1.481 73 M HN 0.276 nan 8.290 nan 0.000 0.449 74 P HA -0.207 nan 4.420 nan 0.000 0.216 74 P C 1.179 178.492 177.300 0.021 0.000 1.150 74 P CA 1.416 64.524 63.100 0.014 0.000 0.843 74 P CB -0.056 31.680 31.700 0.060 0.000 0.787 75 Q N -1.417 118.402 119.800 0.033 0.000 2.482 75 Q HA 0.092 4.464 4.340 0.053 0.000 0.209 75 Q C 1.006 177.024 176.000 0.030 0.000 0.961 75 Q CA 1.099 56.923 55.803 0.035 0.000 0.945 75 Q CB -0.614 28.151 28.738 0.045 0.000 1.012 75 Q HN 0.148 nan 8.270 nan 0.000 0.515 76 S N 0.495 116.206 115.700 0.018 0.000 2.554 76 S HA 0.086 4.588 4.470 0.053 0.000 0.226 76 S C 1.292 175.892 174.600 -0.001 0.000 0.980 76 S CA 0.055 58.263 58.200 0.015 0.000 0.939 76 S CB 0.438 63.645 63.200 0.012 0.000 0.832 76 S HN 0.404 nan 8.310 nan 0.000 0.486 77 T N 1.762 116.314 114.554 -0.003 0.000 2.720 77 T HA -0.093 4.289 4.350 0.053 0.000 0.268 77 T C 2.143 176.844 174.700 0.002 0.000 1.037 77 T CA 1.582 63.678 62.100 -0.007 0.000 1.144 77 T CB -0.612 68.257 68.868 0.002 0.000 0.864 77 T HN 0.544 nan 8.240 nan 0.000 0.444 78 G N 1.037 109.843 108.800 0.010 0.000 2.418 78 G HA2 -0.213 3.779 3.960 0.053 0.000 0.217 78 G HA3 -0.213 3.779 3.960 0.053 0.000 0.217 78 G C 1.551 176.460 174.900 0.015 0.000 1.158 78 G CA 0.836 45.944 45.100 0.013 0.000 0.771 78 G HN 0.430 nan 8.290 nan 0.000 0.545 79 M N 0.151 119.763 119.600 0.019 0.000 2.108 79 M HA -0.074 4.438 4.480 0.053 0.000 0.261 79 M C 2.296 178.608 176.300 0.019 0.000 1.066 79 M CA 1.439 56.755 55.300 0.027 0.000 1.107 79 M CB -0.150 32.471 32.600 0.036 0.000 1.356 79 M HN 0.121 nan 8.290 nan 0.000 0.406 80 I N 0.539 121.109 120.570 -0.001 0.000 2.252 80 I HA -0.267 3.935 4.170 0.053 0.000 0.245 80 I C 2.154 178.265 176.117 -0.010 0.000 1.102 80 I CA 1.561 62.848 61.300 -0.021 0.000 1.385 80 I CB -1.433 36.536 38.000 -0.051 0.000 1.064 80 I HN 0.349 nan 8.210 nan 0.000 0.414 81 K N 0.566 120.964 120.400 -0.003 0.000 2.097 81 K HA -0.191 4.161 4.320 0.053 0.000 0.206 81 K C 1.659 178.267 176.600 0.014 0.000 1.049 81 K CA 1.466 57.755 56.287 0.003 0.000 0.933 81 K CB -0.141 32.361 32.500 0.004 0.000 0.717 81 K HN 0.296 nan 8.250 nan 0.000 0.442 82 D N 0.656 121.068 120.400 0.019 0.000 2.144 82 D HA -0.114 4.558 4.640 0.053 0.000 0.200 82 D C 1.603 177.925 176.300 0.036 0.000 0.978 82 D CA 0.901 54.916 54.000 0.026 0.000 0.833 82 D CB -0.285 40.532 40.800 0.028 0.000 0.961 82 D HN 0.119 nan 8.370 nan 0.000 0.470 83 N N 0.594 119.319 118.700 0.041 0.000 2.120 83 N HA -0.066 4.706 4.740 0.053 0.000 0.188 83 N C 2.048 177.599 175.510 0.068 0.000 1.024 83 N CA 0.376 53.464 53.050 0.062 0.000 0.852 83 N CB -0.257 38.267 38.487 0.062 0.000 1.003 83 N HN 0.274 nan 8.380 nan 0.000 0.424 84 I N 0.966 121.566 120.570 0.050 0.000 2.208 84 I HA -0.258 3.944 4.170 0.053 0.000 0.245 84 I C 2.203 178.375 176.117 0.092 0.000 1.097 84 I CA 1.127 62.476 61.300 0.081 0.000 1.363 84 I CB -0.261 37.762 38.000 0.038 0.000 1.051 84 I HN 0.076 nan 8.210 nan 0.000 0.413 85 A N 0.625 123.474 122.820 0.049 0.000 1.969 85 A HA -0.187 4.165 4.320 0.053 0.000 0.218 85 A C 2.259 179.843 177.584 0.002 0.000 1.169 85 A CA 1.341 53.391 52.037 0.021 0.000 0.635 85 A CB -0.397 18.612 19.000 0.014 0.000 0.810 85 A HN 0.327 nan 8.150 nan 0.000 0.445 86 K N -0.340 120.074 120.400 0.023 0.000 2.211 86 K HA -0.028 4.324 4.320 0.053 0.000 0.204 86 K C 1.282 177.879 176.600 -0.005 0.000 1.047 86 K CA 1.111 57.410 56.287 0.020 0.000 0.935 86 K CB -0.297 32.235 32.500 0.053 0.000 0.728 86 K HN 0.483 nan 8.250 nan 0.000 0.452 87 L N -0.573 120.636 121.223 -0.023 0.000 2.558 87 L HA 0.107 4.479 4.340 0.053 0.000 0.225 87 L C 1.176 177.821 176.870 -0.374 0.000 1.128 87 L CA 0.328 55.083 54.840 -0.142 0.000 0.868 87 L CB 0.044 42.050 42.059 -0.089 0.000 1.006 87 L HN 0.418 nan 8.230 nan 0.000 0.454 88 G N -0.361 108.287 108.800 -0.253 0.000 2.159 88 G HA2 -0.290 3.702 3.960 0.053 0.000 0.256 88 G HA3 -0.290 3.702 3.960 0.053 0.000 0.256 88 G C 0.097 174.799 174.900 -0.330 0.000 0.977 88 G CA -0.371 44.561 45.100 -0.281 0.000 0.652 88 G HN 0.130 nan 8.290 nan 0.000 0.531 89 F N 0.958 120.840 119.950 -0.114 0.000 2.382 89 F HA 0.590 5.154 4.527 0.062 0.000 0.331 89 F C 0.962 176.712 175.800 -0.084 0.000 1.121 89 F CA -0.626 57.300 58.000 -0.124 0.000 1.183 89 F CB 0.907 39.803 39.000 -0.173 0.000 1.207 89 F HN -0.223 nan 8.300 nan 0.000 0.555 90 K N 2.149 122.641 120.400 0.153 0.000 2.213 90 K HA 0.289 4.641 4.320 0.053 0.000 0.270 90 K C 0.736 177.355 176.600 0.032 0.000 1.002 90 K CA -0.340 55.983 56.287 0.060 0.000 0.868 90 K CB 1.773 34.293 32.500 0.034 0.000 1.093 90 K HN 0.415 nan 8.250 nan 0.000 0.454 91 V N 2.218 122.140 119.914 0.014 0.000 2.392 91 V HA -0.299 3.853 4.120 0.053 0.000 0.249 91 V C 2.183 178.264 176.094 -0.023 0.000 1.059 91 V CA 2.450 64.743 62.300 -0.011 0.000 1.051 91 V CB -0.656 31.162 31.823 -0.008 0.000 0.658 91 V HN 0.876 nan 8.190 nan 0.000 0.455 92 A N -0.385 122.427 122.820 -0.013 0.000 2.076 92 A HA -0.237 4.115 4.320 0.053 0.000 0.220 92 A C 1.773 179.341 177.584 -0.027 0.000 1.160 92 A CA 1.912 53.937 52.037 -0.019 0.000 0.653 92 A CB -0.449 18.544 19.000 -0.012 0.000 0.801 92 A HN 0.562 nan 8.150 nan 0.000 0.455 93 D N -0.570 119.814 120.400 -0.026 0.000 2.340 93 D HA 0.156 4.828 4.640 0.053 0.000 0.220 93 D C 0.242 176.499 176.300 -0.070 0.000 1.039 93 D CA 0.051 54.029 54.000 -0.036 0.000 0.866 93 D CB -0.073 40.720 40.800 -0.013 0.000 0.913 93 D HN 0.459 nan 8.370 nan 0.000 0.523 94 I N 1.586 122.107 120.570 -0.083 0.000 2.517 94 I HA -0.041 4.161 4.170 0.053 0.000 0.285 94 I C 1.564 177.615 176.117 -0.111 0.000 1.106 94 I CA 0.151 61.382 61.300 -0.116 0.000 1.402 94 I CB 0.857 38.786 38.000 -0.118 0.000 1.399 94 I HN -0.324 nan 8.210 nan 0.000 0.535 95 K N 6.308 126.632 120.400 -0.126 0.000 2.313 95 K HA 0.381 4.733 4.320 0.053 0.000 0.197 95 K C 0.018 176.532 176.600 -0.143 0.000 1.061 95 K CA 0.632 56.849 56.287 -0.117 0.000 0.980 95 K CB 0.570 33.007 32.500 -0.105 0.000 0.888 95 K HN 0.465 nan 8.250 nan 0.000 0.502 96 L N 1.354 122.467 121.223 -0.182 0.000 2.431 96 L HA 0.511 4.883 4.340 0.053 0.000 0.266 96 L C -0.771 175.931 176.870 -0.281 0.000 0.978 96 L CA -0.720 53.984 54.840 -0.227 0.000 0.822 96 L CB 2.391 44.303 42.059 -0.245 0.000 1.310 96 L HN -0.157 nan 8.230 nan 0.000 0.409 97 I N 3.470 123.842 120.570 -0.331 0.000 2.389 97 I HA 0.384 4.586 4.170 0.053 0.000 0.288 97 I C -0.922 174.898 176.117 -0.495 0.000 0.999 97 I CA -0.579 60.468 61.300 -0.421 0.000 1.129 97 I CB 1.847 39.533 38.000 -0.522 0.000 1.288 97 I HN 0.258 nan 8.210 nan 0.000 0.444 98 L N 5.959 126.878 121.223 -0.507 0.000 2.331 98 L HA 0.494 4.866 4.340 0.053 0.000 0.275 98 L C -0.192 176.493 176.870 -0.309 0.000 1.022 98 L CA -0.370 54.148 54.840 -0.537 0.000 0.812 98 L CB 1.403 42.869 42.059 -0.989 0.000 1.257 98 L HN 0.477 nan 8.230 nan 0.000 0.435 99 N N -1.058 117.607 118.700 -0.058 0.000 2.321 99 N HA 0.383 5.155 4.740 0.053 0.000 0.299 99 N C 0.644 176.317 175.510 0.272 0.000 1.048 99 N CA 0.047 53.188 53.050 0.153 0.000 0.836 99 N CB 1.597 40.218 38.487 0.224 0.000 1.269 99 N HN 0.720 nan 8.380 nan 0.000 0.486 100 T N -0.655 113.981 114.554 0.137 0.000 2.735 100 T HA -0.011 4.371 4.350 0.053 0.000 0.256 100 T C 0.585 175.315 174.700 0.050 0.000 1.042 100 T CA 0.984 63.152 62.100 0.113 0.000 1.147 100 T CB -0.554 68.313 68.868 -0.000 0.000 0.865 100 T HN 0.739 nan 8.240 nan 0.000 0.421 101 H N -0.994 118.004 119.070 -0.119 0.000 3.042 101 H HA 0.633 5.213 4.556 0.040 0.000 0.346 101 H C -1.463 173.762 175.328 -0.171 0.000 1.294 101 H CA -0.800 55.148 56.048 -0.167 0.000 1.141 101 H CB 1.377 31.007 29.762 -0.220 0.000 1.872 101 H HN 0.255 nan 8.280 nan 0.000 0.541 102 A N 2.680 125.416 122.820 -0.139 0.000 3.168 102 A HA 0.240 4.592 4.320 0.053 0.000 0.260 102 A C -0.606 176.916 177.584 -0.104 0.000 1.598 102 A CA -0.321 51.618 52.037 -0.164 0.000 1.285 102 A CB -1.332 17.647 19.000 -0.036 0.000 1.149 102 A HN 0.693 nan 8.150 nan 0.000 0.630 103 H N -0.391 118.624 119.070 -0.091 0.000 2.573 103 H HA 0.350 4.944 4.556 0.063 0.000 0.351 103 H C 1.426 176.589 175.328 -0.274 0.000 1.163 103 H CA -0.756 55.311 56.048 0.031 0.000 1.205 103 H CB 1.756 31.752 29.762 0.390 0.000 1.605 103 H HN 0.381 nan 8.280 nan 0.000 0.525 104 L N -0.125 121.120 121.223 0.036 0.000 2.187 104 L HA -0.135 4.237 4.340 0.053 0.000 0.213 104 L C 1.283 178.009 176.870 -0.240 0.000 1.100 104 L CA 1.516 56.275 54.840 -0.135 0.000 0.765 104 L CB -0.237 41.951 42.059 0.216 0.000 0.904 104 L HN 0.643 nan 8.230 nan 0.000 0.437 105 D N -1.514 118.734 120.400 -0.253 0.000 2.363 105 D HA -0.176 4.496 4.640 0.053 0.000 0.220 105 D C 1.311 177.035 176.300 -0.959 0.000 0.994 105 D CA 0.899 54.575 54.000 -0.540 0.000 0.890 105 D CB -0.423 39.970 40.800 -0.679 0.000 0.906 105 D HN 0.620 nan 8.370 nan 0.000 0.530 106 H N -0.404 118.398 119.070 -0.447 0.000 3.255 106 H HA 0.125 4.788 4.556 0.179 0.000 0.256 106 H C 1.272 176.083 175.328 -0.861 0.000 1.049 106 H CA 1.115 56.821 56.048 -0.570 0.000 1.202 106 H CB 0.777 30.184 29.762 -0.591 0.000 1.497 106 H HN 0.310 nan 8.280 nan 0.000 0.503 107 T N -2.397 111.581 114.554 -0.960 0.000 3.044 107 T HA 0.164 4.546 4.350 0.053 0.000 0.260 107 T C 2.038 176.133 174.700 -1.009 0.000 1.019 107 T CA 0.461 61.615 62.100 -1.576 0.000 0.921 107 T CB 0.128 68.047 68.868 -1.581 0.000 1.053 107 T HN 0.190 nan 8.240 nan 0.000 0.533 108 G N 1.394 109.840 108.800 -0.590 0.000 2.470 108 G HA2 0.153 4.145 3.960 0.053 0.000 0.220 108 G HA3 0.153 4.145 3.960 0.053 0.000 0.220 108 G C 1.325 176.145 174.900 -0.133 0.000 1.121 108 G CA 0.492 45.447 45.100 -0.241 0.000 0.766 108 G HN 0.642 nan 8.290 nan 0.000 0.553 109 G N -0.739 107.952 108.800 -0.182 0.000 3.159 109 G HA2 0.273 4.265 3.960 0.053 0.000 0.232 109 G HA3 0.273 4.265 3.960 0.053 0.000 0.232 109 G C 1.122 176.099 174.900 0.129 0.000 1.116 109 G CA -0.240 44.848 45.100 -0.021 0.000 0.767 109 G HN 0.168 nan 8.290 nan 0.000 0.547 110 F N 2.384 122.308 119.950 -0.044 0.000 2.075 110 F HA 0.013 4.545 4.527 0.009 0.000 0.297 110 F C 2.888 178.684 175.800 -0.007 0.000 1.113 110 F CA 0.508 58.485 58.000 -0.039 0.000 1.218 110 F CB -1.061 37.913 39.000 -0.043 0.000 0.984 110 F HN 0.253 nan 8.300 nan 0.000 0.472 111 A N -0.330 122.633 122.820 0.237 0.000 1.908 111 A HA -0.257 4.095 4.320 0.053 0.000 0.218 111 A C 2.250 179.887 177.584 0.089 0.000 1.181 111 A CA 1.951 54.073 52.037 0.142 0.000 0.627 111 A CB -0.968 18.110 19.000 0.131 0.000 0.818 111 A HN 0.452 nan 8.150 nan 0.000 0.445 112 E N -0.307 119.944 120.200 0.084 0.000 2.028 112 E HA -0.146 4.237 4.350 0.053 0.000 0.191 112 E C 1.903 178.527 176.600 0.039 0.000 0.988 112 E CA 1.281 57.712 56.400 0.052 0.000 0.799 112 E CB -0.223 29.504 29.700 0.045 0.000 0.755 112 E HN 0.643 nan 8.360 nan 0.000 0.447 113 I N 0.898 121.497 120.570 0.049 0.000 2.315 113 I HA -0.228 3.974 4.170 0.053 0.000 0.248 113 I C 2.685 178.798 176.117 -0.005 0.000 1.117 113 I CA 1.002 62.314 61.300 0.019 0.000 1.404 113 I CB -0.250 37.764 38.000 0.023 0.000 1.071 113 I HN 0.127 nan 8.210 nan 0.000 0.419 114 K N 1.611 122.009 120.400 -0.002 0.000 2.057 114 K HA -0.258 4.094 4.320 0.053 0.000 0.207 114 K C 2.238 178.826 176.600 -0.020 0.000 1.049 114 K CA 1.671 57.938 56.287 -0.033 0.000 0.931 114 K CB -0.038 32.440 32.500 -0.037 0.000 0.714 114 K HN 0.101 nan 8.250 nan 0.000 0.440 115 K N 0.758 121.158 120.400 -0.000 0.000 2.097 115 K HA -0.187 4.165 4.320 0.053 0.000 0.205 115 K C 2.052 178.649 176.600 -0.005 0.000 1.050 115 K CA 1.628 57.915 56.287 -0.000 0.000 0.938 115 K CB -0.001 32.505 32.500 0.011 0.000 0.718 115 K HN 0.248 nan 8.250 nan 0.000 0.442 116 E N -0.264 119.934 120.200 -0.004 0.000 2.106 116 E HA -0.155 4.227 4.350 0.053 0.000 0.192 116 E C 1.408 177.999 176.600 -0.015 0.000 0.984 116 E CA 1.763 58.159 56.400 -0.007 0.000 0.806 116 E CB 0.124 29.822 29.700 -0.003 0.000 0.750 116 E HN 0.488 nan 8.360 nan 0.000 0.458 117 T N -4.249 110.290 114.554 -0.025 0.000 3.015 117 T HA 0.273 4.655 4.350 0.053 0.000 0.250 117 T C 1.512 176.188 174.700 -0.040 0.000 1.057 117 T CA 0.540 62.619 62.100 -0.035 0.000 1.066 117 T CB 0.597 69.436 68.868 -0.049 0.000 0.959 117 T HN 0.304 nan 8.240 nan 0.000 0.488 118 G N 1.828 110.605 108.800 -0.039 0.000 2.155 118 G HA2 -0.079 3.913 3.960 0.053 0.000 0.257 118 G HA3 -0.079 3.913 3.960 0.053 0.000 0.257 118 G C 0.388 175.252 174.900 -0.059 0.000 0.983 118 G CA 0.119 45.193 45.100 -0.042 0.000 0.676 118 G HN 1.198 nan 8.290 nan 0.000 0.528 119 A N -0.640 122.135 122.820 -0.075 0.000 2.448 119 A HA 0.583 4.935 4.320 0.053 0.000 0.239 119 A C 0.616 178.133 177.584 -0.113 0.000 1.080 119 A CA 0.534 52.509 52.037 -0.103 0.000 0.779 119 A CB 0.278 19.201 19.000 -0.129 0.000 1.026 119 A HN 0.598 nan 8.150 nan 0.000 0.499 120 Q N -0.505 119.218 119.800 -0.129 0.000 2.230 120 Q HA 0.489 4.861 4.340 0.053 0.000 0.253 120 Q C -0.999 174.888 176.000 -0.189 0.000 0.919 120 Q CA -0.693 55.030 55.803 -0.133 0.000 0.908 120 Q CB 1.842 30.513 28.738 -0.111 0.000 1.245 120 Q HN 0.597 nan 8.270 nan 0.000 0.437 121 L N 2.882 123.989 121.223 -0.194 0.000 2.275 121 L HA 0.432 4.804 4.340 0.053 0.000 0.288 121 L C -1.317 175.437 176.870 -0.193 0.000 1.046 121 L CA -0.351 54.325 54.840 -0.273 0.000 0.805 121 L CB 1.418 43.299 42.059 -0.297 0.000 1.193 121 L HN 0.371 nan 8.230 nan 0.000 0.426 122 V N 5.123 124.910 119.914 -0.212 0.000 2.487 122 V HA 0.957 5.109 4.120 0.053 0.000 0.298 122 V C -0.048 176.049 176.094 0.005 0.000 1.028 122 V CA -0.063 62.181 62.300 -0.093 0.000 0.860 122 V CB 0.882 32.631 31.823 -0.124 0.000 0.991 122 V HN 1.056 nan 8.190 nan 0.000 0.427 123 A N 3.128 125.995 122.820 0.079 0.000 2.606 123 A HA 0.860 5.212 4.320 0.053 0.000 0.293 123 A C 0.059 177.682 177.584 0.064 0.000 1.082 123 A CA -0.182 51.924 52.037 0.114 0.000 0.685 123 A CB 1.394 20.424 19.000 0.050 0.000 1.284 123 A HN 1.250 nan 8.150 nan 0.000 0.408 124 G N 0.227 109.036 108.800 0.015 0.000 2.305 124 G HA2 0.347 4.339 3.960 0.053 0.000 0.243 124 G HA3 0.347 4.339 3.960 0.053 0.000 0.243 124 G C 0.714 175.579 174.900 -0.058 0.000 1.288 124 G CA 0.584 45.642 45.100 -0.069 0.000 0.901 124 G HN 1.001 nan 8.290 nan 0.000 0.516 125 E N 2.262 122.423 120.200 -0.064 0.000 2.130 125 E HA -0.238 4.144 4.350 0.053 0.000 0.196 125 E C 1.959 178.523 176.600 -0.060 0.000 0.998 125 E CA 0.984 57.353 56.400 -0.051 0.000 0.806 125 E CB -0.073 29.598 29.700 -0.048 0.000 0.738 125 E HN 0.594 nan 8.360 nan 0.000 0.459 126 R N 0.264 120.710 120.500 -0.089 0.000 2.276 126 R HA -0.016 4.356 4.340 0.053 0.000 0.203 126 R C 0.895 177.118 176.300 -0.127 0.000 1.017 126 R CA 0.977 57.010 56.100 -0.113 0.000 1.010 126 R CB 0.113 30.319 30.300 -0.157 0.000 0.900 126 R HN 0.192 nan 8.270 nan 0.000 0.469 127 D N 0.271 120.606 120.400 -0.107 0.000 2.350 127 D HA -0.039 4.633 4.640 0.053 0.000 0.213 127 D C 1.447 177.718 176.300 -0.048 0.000 1.031 127 D CA 0.509 54.454 54.000 -0.093 0.000 0.861 127 D CB 0.242 40.997 40.800 -0.075 0.000 0.926 127 D HN 0.075 nan 8.370 nan 0.000 0.520 128 K N 0.962 121.342 120.400 -0.032 0.000 2.044 128 K HA -0.146 4.206 4.320 0.053 0.000 0.210 128 K C -0.936 175.661 176.600 -0.005 0.000 1.049 128 K CA 1.319 57.602 56.287 -0.007 0.000 0.927 128 K CB -0.445 32.052 32.500 -0.006 0.000 0.713 128 K HN 0.075 nan 8.250 nan 0.000 0.443 129 P HA -0.137 nan 4.420 nan 0.000 0.218 129 P C 1.017 178.263 177.300 -0.089 0.000 1.148 129 P CA 0.983 64.105 63.100 0.036 0.000 0.822 129 P CB 0.075 31.837 31.700 0.103 0.000 0.784 130 L N -1.520 119.565 121.223 -0.231 0.000 2.027 130 L HA -0.122 4.250 4.340 0.053 0.000 0.206 130 L C 2.491 179.232 176.870 -0.217 0.000 1.074 130 L CA 1.688 56.204 54.840 -0.540 0.000 0.745 130 L CB -1.691 40.195 42.059 -0.289 0.000 0.898 130 L HN -0.088 nan 8.230 nan 0.000 0.433 131 L N -0.878 120.372 121.223 0.044 0.000 2.046 131 L HA -0.205 4.167 4.340 0.053 0.000 0.208 131 L C 2.448 179.391 176.870 0.122 0.000 1.077 131 L CA 1.316 56.301 54.840 0.243 0.000 0.747 131 L CB -0.520 41.654 42.059 0.193 0.000 0.896 131 L HN 0.349 nan 8.230 nan 0.000 0.432 132 E N -0.464 119.756 120.200 0.034 0.000 2.285 132 E HA -0.084 4.298 4.350 0.053 0.000 0.194 132 E C 2.058 178.662 176.600 0.008 0.000 0.997 132 E CA 0.849 57.268 56.400 0.031 0.000 0.845 132 E CB -0.042 29.680 29.700 0.037 0.000 0.782 132 E HN 0.562 nan 8.360 nan 0.000 0.491 133 G N 0.279 109.062 108.800 -0.028 0.000 2.796 133 G HA2 0.147 4.139 3.960 0.053 0.000 0.210 133 G HA3 0.147 4.139 3.960 0.053 0.000 0.210 133 G C 1.089 175.917 174.900 -0.120 0.000 1.146 133 G CA 0.193 45.333 45.100 0.068 0.000 0.779 133 G HN 0.327 nan 8.290 nan 0.000 0.535 134 G N -0.462 108.010 108.800 -0.546 0.000 2.246 134 G HA2 -0.194 3.798 3.960 0.053 0.000 0.273 134 G HA3 -0.194 3.798 3.960 0.053 0.000 0.273 134 G C 0.016 174.406 174.900 -0.850 0.000 1.055 134 G CA 0.691 45.026 45.100 -1.275 0.000 0.851 134 G HN 1.320 nan 8.290 nan 0.000 0.500 135 Y N -2.857 117.197 120.300 -0.409 0.000 2.602 135 Y HA 0.768 5.355 4.550 0.062 0.000 0.342 135 Y C -0.198 175.797 175.900 0.158 0.000 1.029 135 Y CA -3.452 54.608 58.100 -0.067 0.000 1.080 135 Y CB 1.000 39.448 38.460 -0.021 0.000 1.284 135 Y HN 0.203 nan 8.280 nan 0.000 0.485 136 Y N 4.994 125.501 120.300 0.346 0.000 2.336 136 Y HA 0.432 5.013 4.550 0.052 0.000 0.335 136 Y C -2.324 173.827 175.900 0.419 0.000 1.046 136 Y CA -2.509 55.782 58.100 0.318 0.000 1.198 136 Y CB 1.162 39.736 38.460 0.189 0.000 1.182 136 Y HN 0.456 nan 8.280 nan 0.000 0.502 137 P HA 0.088 nan 4.420 nan 0.000 0.271 137 P C 0.513 178.021 177.300 0.346 0.000 1.216 137 P CA 1.157 64.447 63.100 0.316 0.000 0.771 137 P CB 1.037 32.824 31.700 0.145 0.000 0.864 138 G N 2.159 111.120 108.800 0.268 0.000 2.189 138 G HA2 -0.247 3.745 3.960 0.053 0.000 0.267 138 G HA3 -0.247 3.745 3.960 0.053 0.000 0.267 138 G C 0.228 175.252 174.900 0.207 0.000 0.975 138 G CA 0.554 45.782 45.100 0.214 0.000 0.644 138 G HN 0.643 nan 8.290 nan 0.000 0.537 139 D N -0.325 120.234 120.400 0.266 0.000 3.078 139 D HA 0.240 4.912 4.640 0.053 0.000 0.363 139 D C 1.358 177.768 176.300 0.184 0.000 1.391 139 D CA -0.142 53.973 54.000 0.192 0.000 0.754 139 D CB -0.158 40.740 40.800 0.164 0.000 1.238 139 D HN 0.409 nan 8.370 nan 0.000 0.500 140 E N -0.138 120.126 120.200 0.106 0.000 2.268 140 E HA -0.067 4.315 4.350 0.053 0.000 0.195 140 E C 1.155 177.779 176.600 0.040 0.000 0.995 140 E CA 0.645 57.071 56.400 0.043 0.000 0.836 140 E CB 0.444 30.012 29.700 -0.220 0.000 0.763 140 E HN 0.268 nan 8.360 nan 0.000 0.491 141 K N 0.835 121.253 120.400 0.030 0.000 2.426 141 K HA 0.025 4.377 4.320 0.053 0.000 0.193 141 K C 0.650 177.271 176.600 0.035 0.000 1.028 141 K CA -0.140 56.160 56.287 0.020 0.000 1.047 141 K CB 0.094 32.598 32.500 0.006 0.000 0.821 141 K HN -0.077 nan 8.250 nan 0.000 0.513 142 N N 2.279 121.012 118.700 0.055 0.000 2.421 142 N HA -0.053 4.719 4.740 0.053 0.000 0.260 142 N C 0.509 176.056 175.510 0.062 0.000 1.173 142 N CA 0.342 53.419 53.050 0.046 0.000 0.960 142 N CB 1.062 39.568 38.487 0.031 0.000 1.273 142 N HN -0.018 nan 8.380 nan 0.000 0.497 143 E N 1.906 122.133 120.200 0.045 0.000 2.204 143 E HA -0.102 4.280 4.350 0.053 0.000 0.195 143 E C 0.407 177.042 176.600 0.059 0.000 0.990 143 E CA 1.105 57.534 56.400 0.048 0.000 0.821 143 E CB 0.186 29.906 29.700 0.033 0.000 0.750 143 E HN 0.538 nan 8.360 nan 0.000 0.477 144 D N -0.664 119.765 120.400 0.048 0.000 2.348 144 D HA -0.058 4.614 4.640 0.053 0.000 0.216 144 D C 0.983 177.332 176.300 0.081 0.000 0.970 144 D CA 0.556 54.587 54.000 0.052 0.000 0.889 144 D CB 0.330 41.145 40.800 0.025 0.000 0.912 144 D HN 0.299 nan 8.370 nan 0.000 0.524 145 L N 0.060 121.345 121.223 0.104 0.000 2.766 145 L HA 0.286 4.658 4.340 0.053 0.000 0.242 145 L C 0.954 177.989 176.870 0.274 0.000 1.136 145 L CA -0.318 54.629 54.840 0.179 0.000 0.933 145 L CB 0.432 42.570 42.059 0.131 0.000 1.241 145 L HN -0.186 nan 8.230 nan 0.000 0.522 146 A N 0.929 123.861 122.820 0.186 0.000 2.313 146 A HA 0.618 4.970 4.320 0.053 0.000 0.261 146 A C -0.488 177.217 177.584 0.202 0.000 1.090 146 A CA -0.017 52.089 52.037 0.116 0.000 0.807 146 A CB 0.272 19.295 19.000 0.039 0.000 1.055 146 A HN 0.247 nan 8.150 nan 0.000 0.492 147 F N -2.778 117.208 119.950 0.061 0.000 2.686 147 F HA 0.696 5.271 4.527 0.079 0.000 0.311 147 F C -3.229 172.587 175.800 0.026 0.000 1.128 147 F CA -2.939 55.076 58.000 0.025 0.000 0.946 147 F CB 0.501 39.492 39.000 -0.014 0.000 1.336 147 F HN 0.234 nan 8.300 nan 0.000 0.457 148 P HA 0.289 nan 4.420 nan 0.000 0.267 148 P C -0.487 176.895 177.300 0.136 0.000 1.209 148 P CA 0.060 63.228 63.100 0.115 0.000 0.763 148 P CB 0.597 32.372 31.700 0.126 0.000 0.816 149 A N 3.406 126.227 122.820 0.002 0.000 2.483 149 A HA 0.393 4.745 4.320 0.053 0.000 0.238 149 A C -0.067 177.581 177.584 0.107 0.000 1.070 149 A CA 0.069 52.109 52.037 0.005 0.000 0.770 149 A CB 0.159 19.140 19.000 -0.032 0.000 1.008 149 A HN 0.471 nan 8.150 nan 0.000 0.497 150 V N 2.887 122.891 119.914 0.149 0.000 2.851 150 V HA 0.418 4.570 4.120 0.053 0.000 0.307 150 V C -0.509 175.642 176.094 0.096 0.000 1.129 150 V CA -0.918 61.467 62.300 0.142 0.000 0.932 150 V CB 2.075 34.035 31.823 0.229 0.000 1.024 150 V HN 0.993 nan 8.190 nan 0.000 0.426 151 K N 3.871 124.301 120.400 0.050 0.000 2.218 151 K HA 0.541 4.893 4.320 0.053 0.000 0.276 151 K C -0.807 175.795 176.600 0.004 0.000 1.022 151 K CA -0.409 55.893 56.287 0.025 0.000 0.946 151 K CB 1.718 34.224 32.500 0.010 0.000 1.000 151 K HN 0.530 nan 8.250 nan 0.000 0.468 152 V N 3.833 123.747 119.914 0.001 0.000 2.406 152 V HA -0.007 4.145 4.120 0.053 0.000 0.272 152 V C 0.709 176.785 176.094 -0.030 0.000 1.043 152 V CA -0.112 62.175 62.300 -0.021 0.000 0.915 152 V CB 1.155 32.974 31.823 -0.007 0.000 0.988 152 V HN 0.807 nan 8.190 nan 0.000 0.466 153 D N 3.508 123.878 120.400 -0.050 0.000 2.240 153 D HA 0.028 4.700 4.640 0.053 0.000 0.206 153 D C 1.006 177.283 176.300 -0.039 0.000 0.963 153 D CA 0.736 54.708 54.000 -0.046 0.000 0.863 153 D CB 0.689 41.452 40.800 -0.063 0.000 0.973 153 D HN 0.415 nan 8.370 nan 0.000 0.501 154 R N 0.517 120.994 120.500 -0.039 0.000 2.502 154 R HA 0.509 4.881 4.340 0.053 0.000 0.298 154 R C -1.598 174.699 176.300 -0.006 0.000 1.018 154 R CA -0.411 55.675 56.100 -0.022 0.000 0.899 154 R CB 1.604 31.890 30.300 -0.023 0.000 1.181 154 R HN -0.143 nan 8.270 nan 0.000 0.444 155 A N 4.544 127.360 122.820 -0.007 0.000 2.276 155 A HA 0.476 4.828 4.320 0.053 0.000 0.300 155 A C -0.003 177.577 177.584 -0.007 0.000 1.235 155 A CA -0.585 51.448 52.037 -0.006 0.000 0.867 155 A CB 0.700 19.691 19.000 -0.015 0.000 1.137 155 A HN 0.568 nan 8.150 nan 0.000 0.527 156 V N 1.041 120.953 119.914 -0.005 0.000 2.713 156 V HA 0.823 4.975 4.120 0.053 0.000 0.307 156 V C -0.240 175.802 176.094 -0.087 0.000 1.052 156 V CA -0.970 61.313 62.300 -0.029 0.000 0.967 156 V CB 1.492 33.320 31.823 0.008 0.000 1.019 156 V HN 0.962 nan 8.190 nan 0.000 0.459 157 K N 0.968 121.308 120.400 -0.100 0.000 2.346 157 K HA 0.551 4.903 4.320 0.053 0.000 0.238 157 K C -0.437 176.066 176.600 -0.161 0.000 1.039 157 K CA -0.783 55.434 56.287 -0.118 0.000 0.861 157 K CB 1.674 34.125 32.500 -0.082 0.000 1.278 157 K HN 0.758 nan 8.250 nan 0.000 0.460 158 E N 0.116 120.224 120.200 -0.154 0.000 2.652 158 E HA 0.083 4.465 4.350 0.053 0.000 0.255 158 E C 0.813 177.303 176.600 -0.182 0.000 0.952 158 E CA 2.049 58.342 56.400 -0.178 0.000 0.947 158 E CB -0.597 29.037 29.700 -0.111 0.000 0.912 158 E HN 0.812 nan 8.360 nan 0.000 0.489 159 G N 3.796 112.430 108.800 -0.277 0.000 2.199 159 G HA2 -0.270 3.722 3.960 0.053 0.000 0.254 159 G HA3 -0.270 3.722 3.960 0.053 0.000 0.254 159 G C -0.198 174.611 174.900 -0.152 0.000 0.982 159 G CA 0.051 45.016 45.100 -0.224 0.000 0.632 159 G HN 0.655 nan 8.290 nan 0.000 0.529 160 D N 0.724 121.042 120.400 -0.136 0.000 2.443 160 D HA 0.426 5.098 4.640 0.053 0.000 0.239 160 D C 1.002 177.293 176.300 -0.016 0.000 1.136 160 D CA 0.376 54.338 54.000 -0.063 0.000 0.879 160 D CB 0.419 41.193 40.800 -0.042 0.000 1.195 160 D HN 0.422 nan 8.370 nan 0.000 0.443 161 R N 1.026 121.534 120.500 0.012 0.000 2.338 161 R HA 0.506 4.878 4.340 0.053 0.000 0.317 161 R C -0.929 175.402 176.300 0.052 0.000 0.968 161 R CA -0.820 55.304 56.100 0.041 0.000 0.849 161 R CB 1.609 31.917 30.300 0.014 0.000 1.128 161 R HN 0.121 nan 8.270 nan 0.000 0.448 162 V N 3.150 123.110 119.914 0.077 0.000 2.357 162 V HA 0.318 4.470 4.120 0.053 0.000 0.284 162 V C -0.213 175.859 176.094 -0.036 0.000 1.018 162 V CA -0.464 61.840 62.300 0.008 0.000 0.841 162 V CB 1.745 33.547 31.823 -0.035 0.000 0.991 162 V HN 0.769 nan 8.190 nan 0.000 0.437 163 T N 6.428 120.956 114.554 -0.044 0.000 2.807 163 T HA 0.677 5.059 4.350 0.053 0.000 0.279 163 T C -0.873 173.788 174.700 -0.064 0.000 0.993 163 T CA -0.334 61.738 62.100 -0.046 0.000 0.970 163 T CB 1.559 70.411 68.868 -0.027 0.000 0.950 163 T HN 0.388 nan 8.240 nan 0.000 0.441 164 L N 3.343 124.524 121.223 -0.071 0.000 2.404 164 L HA 0.659 5.031 4.340 0.053 0.000 0.272 164 L C 0.726 177.564 176.870 -0.053 0.000 0.980 164 L CA 0.701 55.498 54.840 -0.072 0.000 0.836 164 L CB 0.546 42.545 42.059 -0.100 0.000 1.238 164 L HN 0.885 nan 8.230 nan 0.000 0.408 165 G N 4.312 113.088 108.800 -0.040 0.000 2.629 165 G HA2 -0.430 3.562 3.960 0.053 0.000 0.313 165 G HA3 -0.430 3.562 3.960 0.053 0.000 0.313 165 G C 0.454 175.341 174.900 -0.020 0.000 1.217 165 G CA 0.753 45.836 45.100 -0.027 0.000 0.994 165 G HN 0.995 nan 8.290 nan 0.000 0.549 166 D N 0.544 120.935 120.400 -0.014 0.000 2.349 166 D HA 0.248 4.920 4.640 0.053 0.000 0.224 166 D C 0.925 177.221 176.300 -0.007 0.000 1.029 166 D CA 1.283 55.280 54.000 -0.006 0.000 0.879 166 D CB -0.120 40.681 40.800 0.002 0.000 0.906 166 D HN 0.459 nan 8.370 nan 0.000 0.528 167 T N -0.148 114.395 114.554 -0.018 0.000 2.824 167 T HA 0.521 4.903 4.350 0.053 0.000 0.282 167 T C -0.670 174.015 174.700 -0.026 0.000 0.993 167 T CA -0.505 61.583 62.100 -0.020 0.000 0.967 167 T CB 2.000 70.848 68.868 -0.033 0.000 0.960 167 T HN -0.123 nan 8.240 nan 0.000 0.441 168 T N 3.839 118.389 114.554 -0.006 0.000 2.841 168 T HA 0.616 4.998 4.350 0.053 0.000 0.285 168 T C -0.750 173.971 174.700 0.035 0.000 0.991 168 T CA -0.570 61.533 62.100 0.004 0.000 0.966 168 T CB 0.815 69.692 68.868 0.014 0.000 0.962 168 T HN 0.232 nan 8.240 nan 0.000 0.438 169 L N 2.415 123.666 121.223 0.046 0.000 2.334 169 L HA 0.633 5.005 4.340 0.053 0.000 0.276 169 L C 0.466 177.487 176.870 0.251 0.000 1.014 169 L CA -0.507 54.425 54.840 0.154 0.000 0.815 169 L CB 1.894 44.012 42.059 0.099 0.000 1.268 169 L HN 0.555 nan 8.230 nan 0.000 0.428 170 T N 1.685 116.397 114.554 0.265 0.000 2.797 170 T HA 0.669 5.051 4.350 0.053 0.000 0.279 170 T C -0.079 174.609 174.700 -0.020 0.000 0.991 170 T CA -0.577 61.584 62.100 0.101 0.000 0.979 170 T CB 1.539 70.403 68.868 -0.007 0.000 0.943 170 T HN 0.670 nan 8.240 nan 0.000 0.444 171 A N 3.615 126.265 122.820 -0.283 0.000 2.401 171 A HA 0.481 4.833 4.320 0.053 0.000 0.259 171 A C -0.229 176.948 177.584 -0.678 0.000 1.103 171 A CA -0.365 51.222 52.037 -0.750 0.000 0.789 171 A CB 0.141 18.688 19.000 -0.754 0.000 1.035 171 A HN 0.902 nan 8.150 nan 0.000 0.491 172 H N 1.298 120.117 119.070 -0.418 0.000 2.589 172 H HA 0.465 5.047 4.556 0.044 0.000 0.335 172 H C -0.096 175.074 175.328 -0.264 0.000 1.019 172 H CA -0.155 55.746 56.048 -0.244 0.000 1.213 172 H CB 1.856 31.536 29.762 -0.136 0.000 1.472 172 H HN 0.816 nan 8.280 nan 0.000 0.508 173 A N 3.029 125.783 122.820 -0.109 0.000 2.395 173 A HA 0.281 4.633 4.320 0.053 0.000 0.286 173 A C 0.616 178.147 177.584 -0.088 0.000 1.193 173 A CA -0.314 51.645 52.037 -0.130 0.000 0.852 173 A CB -0.414 18.516 19.000 -0.117 0.000 1.118 173 A HN 0.725 nan 8.150 nan 0.000 0.524 174 T N 1.653 116.134 114.554 -0.121 0.000 3.585 174 T HA 0.452 4.834 4.350 0.053 0.000 0.252 174 T C -2.564 172.029 174.700 -0.178 0.000 1.382 174 T CA -1.432 60.603 62.100 -0.107 0.000 1.584 174 T CB 0.448 69.285 68.868 -0.051 0.000 0.892 174 T HN 0.463 nan 8.240 nan 0.000 0.671 175 P HA 0.579 nan 4.420 nan 0.000 0.273 175 P C 0.886 178.011 177.300 -0.292 0.000 1.250 175 P CA 0.564 63.548 63.100 -0.194 0.000 0.793 175 P CB 1.130 32.759 31.700 -0.120 0.000 1.011 176 G N 0.052 108.668 108.800 -0.308 0.000 3.432 176 G HA2 -0.217 3.775 3.960 0.053 0.000 0.188 176 G HA3 -0.217 3.775 3.960 0.053 0.000 0.188 176 G C 1.134 175.576 174.900 -0.763 0.000 2.301 176 G CA 0.440 45.047 45.100 -0.823 0.000 1.337 176 G HN 0.611 nan 8.290 nan 0.000 0.406 177 H N 1.950 120.616 119.070 -0.673 0.000 2.421 177 H HA 0.313 4.908 4.556 0.065 0.000 0.298 177 H C 1.452 176.713 175.328 -0.112 0.000 1.087 177 H CA 2.699 58.630 56.048 -0.195 0.000 1.330 177 H CB 0.055 29.685 29.762 -0.220 0.000 1.388 177 H HN 0.746 nan 8.280 nan 0.000 0.526 178 S N -1.865 113.713 115.700 -0.203 0.000 2.588 178 S HA 0.291 4.793 4.470 0.053 0.000 0.275 178 S C -2.292 172.106 174.600 -0.337 0.000 1.130 178 S CA -1.042 57.011 58.200 -0.243 0.000 0.855 178 S CB 2.266 65.275 63.200 -0.318 0.000 1.116 178 S HN -0.036 nan 8.310 nan 0.000 0.472 179 P HA 0.116 nan 4.420 nan 0.000 0.220 179 P C 0.974 178.041 177.300 -0.389 0.000 1.148 179 P CA 1.485 64.074 63.100 -0.851 0.000 0.803 179 P CB -0.358 30.713 31.700 -1.048 0.000 0.782 180 G N -1.334 107.296 108.800 -0.282 0.000 3.774 180 G HA2 0.047 4.039 3.960 0.053 0.000 0.287 180 G HA3 0.047 4.039 3.960 0.053 0.000 0.287 180 G C -0.171 174.631 174.900 -0.163 0.000 1.030 180 G CA -0.172 44.814 45.100 -0.191 0.000 0.824 180 G HN 0.262 nan 8.290 nan 0.000 0.518 181 c N 2.186 120.679 118.600 -0.178 0.000 2.419 181 c HA 0.393 4.995 4.570 0.053 0.000 0.398 181 c C 0.673 174.645 174.090 -0.197 0.000 1.498 181 c CA 0.694 56.927 56.329 -0.161 0.000 1.494 181 c CB -1.077 41.302 42.510 -0.218 0.000 2.485 181 c HN 0.343 nan 8.230 nan 0.000 0.608 182 T N 5.713 120.144 114.554 -0.205 0.000 2.809 182 T HA 0.338 4.720 4.350 0.053 0.000 0.284 182 T C -0.388 174.070 174.700 -0.403 0.000 0.992 182 T CA -0.257 61.618 62.100 -0.373 0.000 0.957 182 T CB 1.419 69.969 68.868 -0.530 0.000 0.942 182 T HN 0.666 nan 8.240 nan 0.000 0.439 183 S N 2.315 117.818 115.700 -0.327 0.000 2.508 183 S HA 0.473 4.975 4.470 0.053 0.000 0.284 183 S C -0.999 173.509 174.600 -0.153 0.000 1.192 183 S CA -0.781 57.349 58.200 -0.117 0.000 1.070 183 S CB 0.550 63.786 63.200 0.061 0.000 1.004 183 S HN 0.601 nan 8.310 nan 0.000 0.493 184 W N 1.723 123.134 121.300 0.185 0.000 2.417 184 W HA 0.466 5.090 4.660 -0.060 0.000 0.315 184 W C 0.290 176.973 176.519 0.273 0.000 1.045 184 W CA -0.553 56.906 57.345 0.190 0.000 1.221 184 W CB 0.807 30.308 29.460 0.069 0.000 1.309 184 W HN 0.577 nan 8.180 nan 0.000 0.453 185 E N 4.878 125.358 120.200 0.466 0.000 2.179 185 E HA 0.683 5.065 4.350 0.053 0.000 0.275 185 E C -0.422 176.333 176.600 0.257 0.000 0.945 185 E CA -0.711 55.874 56.400 0.308 0.000 0.792 185 E CB 1.040 30.917 29.700 0.295 0.000 1.125 185 E HN 0.563 nan 8.360 nan 0.000 0.397 186 M N 0.580 120.281 119.600 0.168 0.000 2.644 186 M HA 0.504 5.017 4.480 0.053 0.000 0.273 186 M C -1.332 174.999 176.300 0.051 0.000 1.253 186 M CA -0.855 54.516 55.300 0.118 0.000 0.852 186 M CB 2.220 34.905 32.600 0.141 0.000 1.708 186 M HN 0.177 nan 8.290 nan 0.000 0.471 187 T N 2.190 116.766 114.554 0.037 0.000 2.829 187 T HA 0.694 5.076 4.350 0.053 0.000 0.282 187 T C -0.184 174.519 174.700 0.004 0.000 0.990 187 T CA -0.608 61.501 62.100 0.014 0.000 1.028 187 T CB 1.492 70.370 68.868 0.017 0.000 0.951 187 T HN 0.717 nan 8.240 nan 0.000 0.460 188 V N 0.072 119.980 119.914 -0.011 0.000 3.155 188 V HA 0.792 4.944 4.120 0.053 0.000 0.313 188 V C -1.131 174.958 176.094 -0.008 0.000 1.162 188 V CA -1.295 60.997 62.300 -0.013 0.000 1.048 188 V CB 1.997 33.798 31.823 -0.035 0.000 1.092 188 V HN 0.482 nan 8.190 nan 0.000 0.447 189 K N 1.496 121.894 120.400 -0.004 0.000 2.156 189 K HA 0.577 4.930 4.320 0.053 0.000 0.271 189 K C -1.268 175.333 176.600 0.002 0.000 0.995 189 K CA -0.061 56.227 56.287 0.002 0.000 0.890 189 K CB 1.508 34.013 32.500 0.009 0.000 1.073 189 K HN 1.017 nan 8.250 nan 0.000 0.454 190 D N 1.025 121.428 120.400 0.006 0.000 2.462 190 D HA 0.417 5.089 4.640 0.053 0.000 0.245 190 D C 0.721 177.029 176.300 0.013 0.000 1.122 190 D CA 0.273 54.280 54.000 0.012 0.000 0.864 190 D CB 0.718 41.527 40.800 0.014 0.000 1.098 190 D HN 0.638 nan 8.370 nan 0.000 0.541 191 G N 4.772 113.582 108.800 0.016 0.000 2.622 191 G HA2 -0.412 3.580 3.960 0.053 0.000 0.307 191 G HA3 -0.412 3.580 3.960 0.053 0.000 0.307 191 G C 0.924 175.832 174.900 0.013 0.000 1.226 191 G CA 0.921 46.030 45.100 0.015 0.000 0.997 191 G HN 0.697 nan 8.290 nan 0.000 0.551 192 K N 1.628 122.035 120.400 0.011 0.000 2.379 192 K HA 0.268 4.620 4.320 0.053 0.000 0.194 192 K C 0.920 177.525 176.600 0.008 0.000 1.031 192 K CA 1.219 57.512 56.287 0.010 0.000 1.037 192 K CB 0.075 32.580 32.500 0.009 0.000 0.824 192 K HN 0.816 nan 8.250 nan 0.000 0.516 193 E N 1.413 121.617 120.200 0.008 0.000 2.222 193 E HA 0.194 4.576 4.350 0.053 0.000 0.272 193 E C -1.125 175.478 176.600 0.004 0.000 0.982 193 E CA -1.009 55.394 56.400 0.006 0.000 0.842 193 E CB 0.903 30.606 29.700 0.005 0.000 1.144 193 E HN -0.052 nan 8.360 nan 0.000 0.397 194 D N 1.476 121.878 120.400 0.003 0.000 2.345 194 D HA 0.232 4.904 4.640 0.053 0.000 0.247 194 D C -0.280 176.019 176.300 -0.003 0.000 1.108 194 D CA 0.020 54.021 54.000 0.001 0.000 0.894 194 D CB 0.686 41.487 40.800 0.003 0.000 1.203 194 D HN 0.191 nan 8.370 nan 0.000 0.430 195 R N 1.790 122.285 120.500 -0.008 0.000 2.628 195 R HA 0.302 4.674 4.340 0.053 0.000 0.288 195 R C -0.451 175.834 176.300 -0.025 0.000 0.980 195 R CA -0.765 55.325 56.100 -0.016 0.000 0.891 195 R CB 1.776 32.065 30.300 -0.018 0.000 1.188 195 R HN 0.349 nan 8.270 nan 0.000 0.450 196 E N 2.095 122.277 120.200 -0.030 0.000 2.200 196 E HA 0.280 4.662 4.350 0.053 0.000 0.283 196 E C -0.399 176.157 176.600 -0.073 0.000 1.015 196 E CA -0.575 55.805 56.400 -0.034 0.000 0.819 196 E CB 2.053 31.740 29.700 -0.022 0.000 1.081 196 E HN 0.176 nan 8.360 nan 0.000 0.397 197 V N 4.066 123.920 119.914 -0.099 0.000 2.483 197 V HA 0.358 4.510 4.120 0.053 0.000 0.295 197 V C -0.289 175.692 176.094 -0.189 0.000 1.035 197 V CA -0.892 61.279 62.300 -0.214 0.000 0.896 197 V CB 1.689 33.315 31.823 -0.327 0.000 0.986 197 V HN 0.445 nan 8.190 nan 0.000 0.447 198 L N 4.903 125.979 121.223 -0.245 0.000 2.343 198 L HA 0.601 4.973 4.340 0.053 0.000 0.278 198 L C -0.853 175.892 176.870 -0.208 0.000 0.996 198 L CA -0.007 54.767 54.840 -0.110 0.000 0.831 198 L CB 1.225 43.268 42.059 -0.026 0.000 1.232 198 L HN 0.498 nan 8.230 nan 0.000 0.413 199 F N 6.006 125.957 119.950 0.001 0.000 2.509 199 F HA 0.197 4.718 4.527 -0.011 0.000 0.350 199 F C 0.198 176.072 175.800 0.124 0.000 1.220 199 F CA -0.099 57.894 58.000 -0.012 0.000 1.151 199 F CB -0.167 38.821 39.000 -0.020 0.000 1.379 199 F HN 0.349 nan 8.300 nan 0.000 0.610 200 F N 3.753 123.761 119.950 0.096 0.000 2.529 200 F HA 0.121 4.696 4.527 0.080 0.000 0.365 200 F C 1.520 177.403 175.800 0.137 0.000 1.102 200 F CA -1.392 56.670 58.000 0.104 0.000 1.271 200 F CB 0.766 39.831 39.000 0.109 0.000 1.120 200 F HN 0.641 nan 8.300 nan 0.000 0.579 201 c N 2.266 120.484 118.600 -0.637 0.000 2.514 201 c HA 0.434 5.036 4.570 0.053 0.000 0.271 201 c C 0.732 174.555 174.090 -0.446 0.000 1.399 201 c CA 0.293 56.387 56.329 -0.392 0.000 1.765 201 c CB -1.494 40.833 42.510 -0.305 0.000 1.893 201 c HN 1.115 nan 8.230 nan 0.000 0.531 202 S N -2.155 113.015 115.700 -0.883 0.000 2.724 202 S HA 0.265 4.767 4.470 0.053 0.000 0.777 202 S C -0.112 174.271 174.600 -0.362 0.000 0.799 202 S CA 0.226 58.141 58.200 -0.476 0.000 1.545 202 S CB -1.305 61.519 63.200 -0.626 0.000 1.121 202 S HN 1.635 nan 8.310 nan 0.000 0.241 203 G N 2.684 111.627 108.800 0.238 0.000 4.110 203 G HA2 0.446 4.438 3.960 0.053 0.000 0.292 203 G HA3 0.446 4.438 3.960 0.053 0.000 0.292 203 G C 0.299 175.610 174.900 0.685 0.000 1.020 203 G CA 0.640 46.060 45.100 0.534 0.000 0.808 203 G HN 1.406 nan 8.290 nan 0.000 0.474 204 T N -1.925 112.941 114.554 0.519 0.000 2.868 204 T HA 0.371 4.753 4.350 0.053 0.000 0.292 204 T C 1.456 176.572 174.700 0.694 0.000 1.028 204 T CA -0.313 62.098 62.100 0.517 0.000 1.059 204 T CB 2.097 71.204 68.868 0.400 0.000 0.991 204 T HN -0.134 nan 8.240 nan 0.000 0.531 205 V N 2.349 122.518 119.914 0.425 0.000 2.407 205 V HA 0.120 4.272 4.120 0.053 0.000 0.245 205 V C 2.452 178.751 176.094 0.342 0.000 1.041 205 V CA 1.693 64.181 62.300 0.312 0.000 1.040 205 V CB -1.857 30.005 31.823 0.065 0.000 0.671 205 V HN 1.383 nan 8.190 nan 0.000 0.455 206 A N 0.166 123.168 122.820 0.303 0.000 5.308 206 A HA -0.360 3.992 4.320 0.053 0.000 0.321 206 A C 1.286 178.976 177.584 0.177 0.000 1.849 206 A CA 2.215 54.419 52.037 0.279 0.000 0.713 206 A CB -1.604 17.672 19.000 0.459 0.000 1.360 206 A HN 0.382 nan 8.150 nan 0.000 0.384 207 L N 0.860 122.182 121.223 0.164 0.000 2.591 207 L HA 0.088 4.460 4.340 0.053 0.000 0.228 207 L C 0.494 177.429 176.870 0.109 0.000 1.133 207 L CA -0.129 54.742 54.840 0.052 0.000 0.880 207 L CB -0.554 41.419 42.059 -0.143 0.000 1.033 207 L HN 0.487 nan 8.230 nan 0.000 0.450 208 N N 1.588 120.412 118.700 0.207 0.000 2.518 208 N HA 0.141 4.913 4.740 0.053 0.000 0.266 208 N C -0.039 175.559 175.510 0.148 0.000 1.196 208 N CA 0.195 53.392 53.050 0.246 0.000 0.947 208 N CB 0.671 39.352 38.487 0.323 0.000 1.098 208 N HN 0.102 nan 8.380 nan 0.000 0.450 209 R N 2.023 122.604 120.500 0.135 0.000 2.312 209 R HA 0.316 4.688 4.340 0.053 0.000 0.311 209 R C 0.868 177.201 176.300 0.055 0.000 1.004 209 R CA -0.400 55.742 56.100 0.070 0.000 0.902 209 R CB 1.115 31.452 30.300 0.063 0.000 1.073 209 R HN 0.485 nan 8.270 nan 0.000 0.457 210 L N 2.287 123.515 121.223 0.008 0.000 2.470 210 L HA 0.161 4.533 4.340 0.053 0.000 0.219 210 L C 0.451 177.317 176.870 -0.008 0.000 1.071 210 L CA 0.163 55.003 54.840 -0.000 0.000 0.850 210 L CB 0.505 42.507 42.059 -0.095 0.000 1.040 210 L HN 0.409 nan 8.230 nan 0.000 0.475 211 V N -5.089 114.815 119.914 -0.016 0.000 3.182 211 V HA 0.927 5.079 4.120 0.053 0.000 0.308 211 V C 0.454 176.545 176.094 -0.004 0.000 1.240 211 V CA -0.206 62.088 62.300 -0.011 0.000 1.063 211 V CB 0.922 32.732 31.823 -0.022 0.000 1.076 211 V HN 0.231 nan 8.190 nan 0.000 0.446 212 G N 0.481 109.280 108.800 -0.001 0.000 3.487 212 G HA2 -0.182 3.810 3.960 0.053 0.000 0.295 212 G HA3 -0.182 3.810 3.960 0.053 0.000 0.295 212 G C 0.026 174.932 174.900 0.010 0.000 1.454 212 G CA 0.498 45.600 45.100 0.003 0.000 1.039 212 G HN 1.104 nan 8.290 nan 0.000 0.624 213 Q N 2.347 122.157 119.800 0.016 0.000 2.644 213 Q HA 0.437 4.809 4.340 0.053 0.000 0.245 213 Q C -2.537 173.484 176.000 0.035 0.000 1.064 213 Q CA -1.554 54.264 55.803 0.026 0.000 0.860 213 Q CB 1.547 30.303 28.738 0.030 0.000 1.145 213 Q HN 0.388 nan 8.270 nan 0.000 0.515 214 P HA 0.022 nan 4.420 nan 0.000 0.267 214 P C 0.887 178.217 177.300 0.050 0.000 1.200 214 P CA 0.215 63.325 63.100 0.017 0.000 0.772 214 P CB 0.808 32.492 31.700 -0.026 0.000 0.855 215 T N 0.795 115.397 114.554 0.080 0.000 2.737 215 T HA -0.112 4.270 4.350 0.053 0.000 0.269 215 T C 0.490 175.340 174.700 0.250 0.000 1.040 215 T CA 1.835 64.046 62.100 0.184 0.000 1.142 215 T CB -0.613 68.411 68.868 0.261 0.000 0.861 215 T HN 0.611 nan 8.240 nan 0.000 0.456 216 Y N -2.018 118.340 120.300 0.096 0.000 2.638 216 Y HA 0.699 5.281 4.550 0.054 0.000 0.335 216 Y C -0.840 175.097 175.900 0.062 0.000 1.155 216 Y CA -2.362 55.780 58.100 0.070 0.000 1.046 216 Y CB 0.772 39.264 38.460 0.053 0.000 1.303 216 Y HN -0.114 nan 8.280 nan 0.000 0.460 217 A N 1.365 124.293 122.820 0.181 0.000 2.492 217 A HA 0.473 4.825 4.320 0.053 0.000 0.254 217 A C 1.309 178.919 177.584 0.044 0.000 1.091 217 A CA 0.658 52.740 52.037 0.076 0.000 0.768 217 A CB -1.294 17.770 19.000 0.106 0.000 1.028 217 A HN 2.330 nan 8.150 nan 0.000 0.498 218 G N 1.977 110.743 108.800 -0.056 0.000 2.141 218 G HA2 -0.258 3.734 3.960 0.053 0.000 0.242 218 G HA3 -0.258 3.734 3.960 0.053 0.000 0.242 218 G C 0.836 175.656 174.900 -0.133 0.000 0.982 218 G CA 0.386 45.465 45.100 -0.035 0.000 0.662 218 G HN 1.143 nan 8.290 nan 0.000 0.527 219 I N 0.057 120.382 120.570 -0.408 0.000 2.208 219 I HA -0.191 4.011 4.170 0.053 0.000 0.245 219 I C 2.579 178.713 176.117 0.029 0.000 1.097 219 I CA 2.178 63.189 61.300 -0.482 0.000 1.363 219 I CB -0.092 37.511 38.000 -0.663 0.000 1.051 219 I HN 0.176 nan 8.210 nan 0.000 0.413 220 V N 1.062 121.041 119.914 0.108 0.000 2.295 220 V HA -0.306 3.846 4.120 0.053 0.000 0.246 220 V C 2.163 178.322 176.094 0.108 0.000 1.049 220 V CA 2.269 64.728 62.300 0.266 0.000 1.024 220 V CB -0.844 31.125 31.823 0.245 0.000 0.648 220 V HN 0.451 nan 8.190 nan 0.000 0.447 221 D N -0.132 120.293 120.400 0.042 0.000 2.149 221 D HA -0.164 4.508 4.640 0.053 0.000 0.198 221 D C 1.921 178.186 176.300 -0.058 0.000 0.990 221 D CA 1.352 55.350 54.000 -0.004 0.000 0.839 221 D CB -0.296 40.507 40.800 0.005 0.000 0.948 221 D HN 0.423 nan 8.370 nan 0.000 0.460 222 D N -0.406 119.961 120.400 -0.055 0.000 2.097 222 D HA -0.146 4.526 4.640 0.053 0.000 0.195 222 D C 2.068 178.211 176.300 -0.261 0.000 0.989 222 D CA 0.768 54.701 54.000 -0.111 0.000 0.827 222 D CB -0.520 40.255 40.800 -0.042 0.000 0.966 222 D HN 0.339 nan 8.370 nan 0.000 0.456 223 Y N 1.030 121.096 120.300 -0.391 0.000 2.128 223 Y HA -0.156 4.427 4.550 0.056 0.000 0.284 223 Y C 2.653 177.817 175.900 -1.225 0.000 1.154 223 Y CA 1.383 58.973 58.100 -0.850 0.000 1.149 223 Y CB 0.050 37.914 38.460 -0.994 0.000 0.976 223 Y HN -0.101 nan 8.280 nan 0.000 0.505 224 R N -0.613 119.542 120.500 -0.575 0.000 2.092 224 R HA -0.107 4.265 4.340 0.053 0.000 0.231 224 R C 2.455 178.639 176.300 -0.193 0.000 1.119 224 R CA 0.897 56.799 56.100 -0.330 0.000 0.970 224 R CB -0.494 29.738 30.300 -0.113 0.000 0.864 224 R HN 0.309 nan 8.270 nan 0.000 0.440 225 A N 0.342 123.054 122.820 -0.179 0.000 1.933 225 A HA -0.132 4.220 4.320 0.053 0.000 0.218 225 A C 2.107 179.624 177.584 -0.113 0.000 1.175 225 A CA 1.730 53.704 52.037 -0.105 0.000 0.628 225 A CB -0.591 18.361 19.000 -0.081 0.000 0.814 225 A HN 0.215 nan 8.150 nan 0.000 0.444 226 T N -0.383 114.037 114.554 -0.224 0.000 2.812 226 T HA -0.048 4.334 4.350 0.053 0.000 0.264 226 T C 1.478 176.171 174.700 -0.011 0.000 1.042 226 T CA 1.414 63.425 62.100 -0.149 0.000 1.140 226 T CB -0.399 68.332 68.868 -0.229 0.000 0.870 226 T HN 0.409 nan 8.240 nan 0.000 0.445 227 F N 1.976 121.937 119.950 0.019 0.000 2.134 227 F HA 0.051 4.606 4.527 0.047 0.000 0.299 227 F C 2.655 178.443 175.800 -0.021 0.000 1.097 227 F CA 0.289 58.285 58.000 -0.006 0.000 1.264 227 F CB -1.476 37.498 39.000 -0.042 0.000 1.001 227 F HN 0.143 nan 8.300 nan 0.000 0.479 228 A N -0.091 122.816 122.820 0.146 0.000 1.877 228 A HA -0.226 4.126 4.320 0.053 0.000 0.216 228 A C 2.329 179.939 177.584 0.043 0.000 1.186 228 A CA 1.855 53.936 52.037 0.073 0.000 0.620 228 A CB -0.818 18.208 19.000 0.043 0.000 0.822 228 A HN 0.340 nan 8.150 nan 0.000 0.443 229 K N -0.315 120.104 120.400 0.031 0.000 2.032 229 K HA -0.149 4.203 4.320 0.053 0.000 0.209 229 K C 2.174 178.781 176.600 0.011 0.000 1.048 229 K CA 1.396 57.693 56.287 0.017 0.000 0.927 229 K CB -0.368 32.141 32.500 0.015 0.000 0.712 229 K HN 0.366 nan 8.250 nan 0.000 0.441 230 A N 1.349 124.194 122.820 0.041 0.000 1.908 230 A HA -0.194 4.158 4.320 0.053 0.000 0.218 230 A C 1.867 179.430 177.584 -0.035 0.000 1.181 230 A CA 1.832 53.866 52.037 -0.004 0.000 0.627 230 A CB -0.382 18.601 19.000 -0.027 0.000 0.818 230 A HN 0.348 nan 8.150 nan 0.000 0.445 231 K N -0.567 119.830 120.400 -0.006 0.000 2.362 231 K HA 0.084 4.436 4.320 0.053 0.000 0.200 231 K C 1.761 178.350 176.600 -0.017 0.000 1.046 231 K CA 0.770 57.048 56.287 -0.015 0.000 0.952 231 K CB -0.139 32.362 32.500 0.001 0.000 0.753 231 K HN 0.459 nan 8.250 nan 0.000 0.466 232 A N 0.427 123.237 122.820 -0.016 0.000 2.195 232 A HA 0.164 4.516 4.320 0.053 0.000 0.210 232 A C 0.771 178.336 177.584 -0.031 0.000 1.165 232 A CA -0.042 51.985 52.037 -0.017 0.000 0.806 232 A CB -0.024 18.971 19.000 -0.008 0.000 0.847 232 A HN 0.104 nan 8.150 nan 0.000 0.482 233 M N 0.777 120.346 119.600 -0.051 0.000 2.241 233 M HA 0.221 4.733 4.480 0.053 0.000 0.335 233 M C -0.313 175.953 176.300 -0.057 0.000 1.122 233 M CA 0.118 55.374 55.300 -0.074 0.000 1.164 233 M CB 0.733 33.259 32.600 -0.124 0.000 1.459 233 M HN -0.100 nan 8.290 nan 0.000 0.461 234 K N 3.676 124.045 120.400 -0.051 0.000 2.357 234 K HA 0.463 4.815 4.320 0.053 0.000 0.251 234 K C -1.174 175.400 176.600 -0.043 0.000 1.069 234 K CA -0.143 56.121 56.287 -0.038 0.000 0.994 234 K CB 0.495 32.981 32.500 -0.023 0.000 1.411 234 K HN 0.499 nan 8.250 nan 0.000 0.450 235 I N 2.491 123.031 120.570 -0.050 0.000 2.447 235 I HA 0.149 4.351 4.170 0.053 0.000 0.287 235 I C 0.931 177.016 176.117 -0.052 0.000 1.023 235 I CA -0.412 60.852 61.300 -0.060 0.000 1.083 235 I CB 1.824 39.776 38.000 -0.079 0.000 1.245 235 I HN 0.406 nan 8.210 nan 0.000 0.434 236 D N 4.032 124.402 120.400 -0.050 0.000 2.183 236 D HA 0.020 4.692 4.640 0.053 0.000 0.205 236 D C 0.363 176.636 176.300 -0.044 0.000 0.962 236 D CA 1.446 55.422 54.000 -0.039 0.000 0.849 236 D CB 1.003 41.785 40.800 -0.030 0.000 0.978 236 D HN 0.166 nan 8.370 nan 0.000 0.488 237 V N 2.384 122.249 119.914 -0.081 0.000 2.409 237 V HA 0.187 4.339 4.120 0.053 0.000 0.290 237 V C -0.474 175.508 176.094 -0.186 0.000 1.017 237 V CA -0.819 61.419 62.300 -0.103 0.000 0.841 237 V CB 2.104 33.848 31.823 -0.130 0.000 1.003 237 V HN -0.024 nan 8.190 nan 0.000 0.426 238 L N 7.148 128.279 121.223 -0.153 0.000 2.281 238 L HA 0.613 4.985 4.340 0.053 0.000 0.285 238 L C -0.564 176.051 176.870 -0.424 0.000 1.074 238 L CA 0.651 55.369 54.840 -0.202 0.000 0.817 238 L CB 0.506 42.502 42.059 -0.104 0.000 1.168 238 L HN 0.517 nan 8.230 nan 0.000 0.434 239 L N 4.340 125.240 121.223 -0.537 0.000 2.279 239 L HA 1.000 5.372 4.340 0.053 0.000 0.262 239 L C 0.293 177.053 176.870 -0.185 0.000 1.019 239 L CA -0.665 53.678 54.840 -0.829 0.000 0.823 239 L CB 2.038 43.483 42.059 -1.023 0.000 1.358 239 L HN 0.735 nan 8.230 nan 0.000 0.432 240 G N -0.715 108.174 108.800 0.147 0.000 2.608 240 G HA2 0.461 4.453 3.960 0.053 0.000 0.291 240 G HA3 0.461 4.453 3.960 0.053 0.000 0.291 240 G C -2.797 172.364 174.900 0.436 0.000 1.425 240 G CA -0.478 44.848 45.100 0.377 0.000 0.787 240 G HN 0.308 nan 8.290 nan 0.000 0.484 241 P HA 0.131 nan 4.420 nan 0.000 0.245 241 P C -0.158 177.031 177.300 -0.185 0.000 1.206 241 P CA 0.663 63.731 63.100 -0.052 0.000 0.781 241 P CB 0.178 31.562 31.700 -0.527 0.000 0.994 242 H N -0.535 118.680 119.070 0.242 0.000 2.717 242 H HA 0.214 4.827 4.556 0.095 0.000 0.366 242 H C -1.810 173.616 175.328 0.163 0.000 1.132 242 H CA -1.826 54.324 56.048 0.170 0.000 1.180 242 H CB 2.322 32.185 29.762 0.170 0.000 1.678 242 H HN -0.187 nan 8.280 nan 0.000 0.537 243 P HA -0.113 nan 4.420 nan 0.000 0.222 243 P C 0.655 177.766 177.300 -0.317 0.000 1.147 243 P CA 1.025 63.998 63.100 -0.212 0.000 0.790 243 P CB 0.511 32.085 31.700 -0.209 0.000 0.780 244 E N -0.313 119.867 120.200 -0.034 0.000 2.338 244 E HA -0.076 4.306 4.350 0.053 0.000 0.197 244 E C 2.007 178.594 176.600 -0.021 0.000 1.007 244 E CA 0.432 56.826 56.400 -0.010 0.000 0.849 244 E CB -0.990 28.769 29.700 0.099 0.000 0.774 244 E HN 0.043 nan 8.360 nan 0.000 0.506 245 V N 0.327 120.256 119.914 0.025 0.000 2.392 245 V HA -0.251 3.902 4.120 0.053 0.000 0.249 245 V C 1.440 177.377 176.094 -0.262 0.000 1.059 245 V CA 2.111 64.325 62.300 -0.143 0.000 1.051 245 V CB -0.506 31.433 31.823 0.193 0.000 0.658 245 V HN 0.535 nan 8.190 nan 0.000 0.455 246 Y N -2.050 118.169 120.300 -0.135 0.000 2.738 246 Y HA 0.646 5.220 4.550 0.040 0.000 0.249 246 Y C 1.057 176.944 175.900 -0.021 0.000 1.157 246 Y CA -0.235 57.812 58.100 -0.089 0.000 1.189 246 Y CB -0.191 38.272 38.460 0.006 0.000 1.262 246 Y HN 0.061 nan 8.280 nan 0.000 0.554 247 G N 2.771 111.434 108.800 -0.228 0.000 2.350 247 G HA2 -0.355 3.638 3.960 0.053 0.000 0.298 247 G HA3 -0.355 3.638 3.960 0.053 0.000 0.298 247 G C 0.942 175.697 174.900 -0.241 0.000 1.037 247 G CA 0.698 45.685 45.100 -0.188 0.000 1.074 247 G HN 0.516 nan 8.290 nan 0.000 0.511 248 M N -0.641 118.687 119.600 -0.455 0.000 2.082 248 M HA -0.174 4.338 4.480 0.053 0.000 0.258 248 M C 2.413 178.628 176.300 -0.140 0.000 1.069 248 M CA 2.876 58.021 55.300 -0.259 0.000 1.102 248 M CB -0.491 31.808 32.600 -0.502 0.000 1.336 248 M HN 0.495 nan 8.290 nan 0.000 0.404 249 Q N 0.183 119.863 119.800 -0.201 0.000 2.084 249 Q HA -0.046 4.326 4.340 0.053 0.000 0.202 249 Q C 2.179 178.147 176.000 -0.054 0.000 0.978 249 Q CA 2.432 58.184 55.803 -0.086 0.000 0.844 249 Q CB -0.706 28.015 28.738 -0.027 0.000 0.898 249 Q HN 0.706 nan 8.270 nan 0.000 0.426 250 A N 0.812 123.577 122.820 -0.091 0.000 1.902 250 A HA -0.233 4.119 4.320 0.053 0.000 0.217 250 A C 1.885 179.375 177.584 -0.156 0.000 1.181 250 A CA 1.661 53.640 52.037 -0.097 0.000 0.623 250 A CB -0.335 18.611 19.000 -0.089 0.000 0.818 250 A HN 0.235 nan 8.150 nan 0.000 0.443 251 K N -0.961 119.283 120.400 -0.261 0.000 2.025 251 K HA -0.143 4.209 4.320 0.053 0.000 0.207 251 K C 2.327 178.698 176.600 -0.381 0.000 1.049 251 K CA 1.458 57.453 56.287 -0.487 0.000 0.933 251 K CB -0.148 31.707 32.500 -1.075 0.000 0.714 251 K HN 0.314 nan 8.250 nan 0.000 0.438 252 R N 1.439 121.826 120.500 -0.189 0.000 2.091 252 R HA -0.096 4.276 4.340 0.053 0.000 0.238 252 R C 1.878 178.105 176.300 -0.122 0.000 1.136 252 R CA 1.854 57.879 56.100 -0.125 0.000 0.959 252 R CB -0.748 29.439 30.300 -0.189 0.000 0.856 252 R HN 0.209 nan 8.270 nan 0.000 0.437 253 A N 0.389 123.157 122.820 -0.086 0.000 2.015 253 A HA -0.063 4.289 4.320 0.053 0.000 0.219 253 A C 1.585 179.127 177.584 -0.069 0.000 1.163 253 A CA 1.459 53.457 52.037 -0.066 0.000 0.646 253 A CB -0.292 18.682 19.000 -0.044 0.000 0.806 253 A HN 0.341 nan 8.150 nan 0.000 0.448 254 E N -1.063 119.083 120.200 -0.091 0.000 2.478 254 E HA 0.098 4.480 4.350 0.053 0.000 0.194 254 E C 0.566 177.132 176.600 -0.057 0.000 1.045 254 E CA -0.034 56.319 56.400 -0.077 0.000 0.868 254 E CB -0.157 29.484 29.700 -0.099 0.000 0.885 254 E HN 0.701 nan 8.360 nan 0.000 0.505 255 M N 1.856 121.426 119.600 -0.049 0.000 2.217 255 M HA 0.084 4.596 4.480 0.053 0.000 0.354 255 M C -0.380 175.924 176.300 0.008 0.000 1.225 255 M CA 0.360 55.661 55.300 0.002 0.000 1.137 255 M CB 0.331 32.967 32.600 0.061 0.000 1.576 255 M HN -0.161 nan 8.290 nan 0.000 0.461 256 K N 2.396 122.810 120.400 0.023 0.000 2.610 256 K HA 0.262 4.614 4.320 0.053 0.000 0.278 256 K C -1.629 174.990 176.600 0.031 0.000 0.964 256 K CA -1.108 55.193 56.287 0.022 0.000 0.859 256 K CB 0.739 33.243 32.500 0.007 0.000 1.434 256 K HN 0.546 nan 8.250 nan 0.000 0.410 257 D N 1.004 121.423 120.400 0.032 0.000 2.458 257 D HA 0.142 4.814 4.640 0.053 0.000 0.243 257 D C 0.673 176.986 176.300 0.023 0.000 1.146 257 D CA 2.365 56.384 54.000 0.032 0.000 0.877 257 D CB 0.568 41.386 40.800 0.030 0.000 1.176 257 D HN 0.852 nan 8.370 nan 0.000 0.461 258 G N 2.154 110.968 108.800 0.023 0.000 2.149 258 G HA2 0.036 4.028 3.960 0.053 0.000 0.235 258 G HA3 0.036 4.028 3.960 0.053 0.000 0.235 258 G C -0.015 174.894 174.900 0.014 0.000 1.018 258 G CA 0.296 45.406 45.100 0.017 0.000 0.728 258 G HN 0.877 nan 8.290 nan 0.000 0.508 259 A N -0.548 122.283 122.820 0.017 0.000 2.520 259 A HA 0.866 5.218 4.320 0.053 0.000 0.298 259 A C -2.448 175.147 177.584 0.018 0.000 1.051 259 A CA -1.143 50.901 52.037 0.012 0.000 0.690 259 A CB 1.328 20.331 19.000 0.006 0.000 1.281 259 A HN 0.185 nan 8.150 nan 0.000 0.402 260 P HA 0.077 nan 4.420 nan 0.000 0.265 260 P C -0.181 177.136 177.300 0.028 0.000 1.187 260 P CA 0.111 63.222 63.100 0.018 0.000 0.766 260 P CB 0.237 31.941 31.700 0.008 0.000 0.820 261 N N 3.457 122.188 118.700 0.053 0.000 2.434 261 N HA -0.000 4.772 4.740 0.053 0.000 0.268 261 N C -1.154 174.398 175.510 0.070 0.000 1.256 261 N CA -1.134 51.976 53.050 0.101 0.000 0.914 261 N CB 0.455 39.022 38.487 0.134 0.000 1.088 261 N HN 0.299 nan 8.380 nan 0.000 0.478 262 P HA -0.098 nan 4.420 nan 0.000 0.230 262 P C 0.305 177.473 177.300 -0.219 0.000 1.158 262 P CA 0.919 63.931 63.100 -0.148 0.000 0.769 262 P CB 0.027 31.566 31.700 -0.270 0.000 0.807 263 F N -0.103 119.876 119.950 0.049 0.000 2.661 263 F HA 0.109 4.670 4.527 0.057 0.000 0.298 263 F C 1.526 177.325 175.800 -0.003 0.000 1.137 263 F CA 0.234 58.263 58.000 0.049 0.000 1.454 263 F CB -0.583 38.458 39.000 0.068 0.000 1.103 263 F HN -0.219 nan 8.300 nan 0.000 0.577 264 I N 1.603 122.242 120.570 0.114 0.000 2.308 264 I HA 0.105 4.307 4.170 0.053 0.000 0.293 264 I C 0.166 176.293 176.117 0.016 0.000 1.078 264 I CA 0.203 61.533 61.300 0.049 0.000 1.292 264 I CB 0.350 38.372 38.000 0.036 0.000 1.423 264 I HN -0.043 nan 8.210 nan 0.000 0.493 265 K N 8.617 129.022 120.400 0.008 0.000 2.896 265 K HA 0.324 4.676 4.320 0.053 0.000 0.228 265 K C -2.310 174.284 176.600 -0.009 0.000 1.151 265 K CA -1.179 55.106 56.287 -0.004 0.000 1.035 265 K CB 1.413 33.910 32.500 -0.005 0.000 1.263 265 K HN 0.119 nan 8.250 nan 0.000 0.574 266 P HA -0.061 nan 4.420 nan 0.000 0.225 266 P C 0.920 178.209 177.300 -0.019 0.000 1.148 266 P CA 0.899 63.987 63.100 -0.019 0.000 0.779 266 P CB 0.374 32.064 31.700 -0.016 0.000 0.780 267 G N -0.637 108.154 108.800 -0.014 0.000 2.880 267 G HA2 -0.112 3.880 3.960 0.053 0.000 0.209 267 G HA3 -0.112 3.880 3.960 0.053 0.000 0.209 267 G C 1.401 176.297 174.900 -0.008 0.000 1.157 267 G CA -0.030 45.063 45.100 -0.012 0.000 0.779 267 G HN 0.263 nan 8.290 nan 0.000 0.539 268 E N -0.209 119.987 120.200 -0.007 0.000 2.072 268 E HA -0.091 4.291 4.350 0.053 0.000 0.191 268 E C 2.261 178.872 176.600 0.018 0.000 0.985 268 E CA 0.532 56.937 56.400 0.008 0.000 0.801 268 E CB -0.054 29.648 29.700 0.004 0.000 0.750 268 E HN 0.307 nan 8.360 nan 0.000 0.452 269 L N 0.335 121.545 121.223 -0.022 0.000 2.083 269 L HA -0.131 4.241 4.340 0.053 0.000 0.209 269 L C 2.135 178.982 176.870 -0.039 0.000 1.083 269 L CA 1.271 56.080 54.840 -0.051 0.000 0.752 269 L CB -0.377 41.614 42.059 -0.112 0.000 0.899 269 L HN 0.024 nan 8.230 nan 0.000 0.433 270 V N -0.671 119.225 119.914 -0.031 0.000 2.295 270 V HA -0.303 3.849 4.120 0.053 0.000 0.246 270 V C 2.478 178.559 176.094 -0.021 0.000 1.049 270 V CA 2.263 64.545 62.300 -0.029 0.000 1.024 270 V CB -1.002 30.808 31.823 -0.023 0.000 0.648 270 V HN 0.539 nan 8.190 nan 0.000 0.447 271 T N -0.944 113.613 114.554 0.006 0.000 2.684 271 T HA -0.249 4.133 4.350 0.053 0.000 0.267 271 T C 1.781 176.507 174.700 0.042 0.000 1.036 271 T CA 2.221 64.332 62.100 0.019 0.000 1.148 271 T CB -0.385 68.504 68.868 0.035 0.000 0.863 271 T HN 0.543 nan 8.240 nan 0.000 0.436 272 Y N 2.003 122.262 120.300 -0.069 0.000 2.163 272 Y HA 0.031 4.610 4.550 0.049 0.000 0.288 272 Y C 2.540 178.380 175.900 -0.099 0.000 1.136 272 Y CA 0.754 58.813 58.100 -0.067 0.000 1.147 272 Y CB -0.868 37.550 38.460 -0.071 0.000 0.987 272 Y HN 0.175 nan 8.280 nan 0.000 0.509 273 A N -0.946 121.757 122.820 -0.195 0.000 1.933 273 A HA -0.174 4.178 4.320 0.053 0.000 0.218 273 A C 2.228 179.623 177.584 -0.315 0.000 1.175 273 A CA 2.187 54.066 52.037 -0.262 0.000 0.628 273 A CB -1.278 17.657 19.000 -0.109 0.000 0.814 273 A HN 0.504 nan 8.150 nan 0.000 0.444 274 T N 0.152 114.585 114.554 -0.203 0.000 2.708 274 T HA -0.119 4.263 4.350 0.053 0.000 0.266 274 T C 2.246 176.807 174.700 -0.232 0.000 1.037 274 T CA 1.764 63.752 62.100 -0.187 0.000 1.146 274 T CB -0.327 68.482 68.868 -0.098 0.000 0.865 274 T HN 0.513 nan 8.240 nan 0.000 0.435 275 S N 1.356 116.928 115.700 -0.213 0.000 2.382 275 S HA 0.044 4.546 4.470 0.053 0.000 0.228 275 S C 2.037 176.468 174.600 -0.281 0.000 1.027 275 S CA 0.804 58.888 58.200 -0.193 0.000 0.991 275 S CB -0.454 62.678 63.200 -0.114 0.000 0.823 275 S HN 0.351 nan 8.310 nan 0.000 0.469 276 L N 0.851 121.801 121.223 -0.455 0.000 2.093 276 L HA -0.083 4.289 4.340 0.053 0.000 0.208 276 L C 2.722 179.198 176.870 -0.657 0.000 1.085 276 L CA 1.122 55.683 54.840 -0.464 0.000 0.755 276 L CB -0.528 41.264 42.059 -0.445 0.000 0.904 276 L HN 0.332 nan 8.230 nan 0.000 0.435 277 S N -0.257 114.868 115.700 -0.959 0.000 2.368 277 S HA -0.186 4.316 4.470 0.053 0.000 0.224 277 S C 1.803 176.247 174.600 -0.260 0.000 1.029 277 S CA 1.339 58.995 58.200 -0.906 0.000 0.988 277 S CB -0.044 62.761 63.200 -0.658 0.000 0.838 277 S HN 0.430 nan 8.310 nan 0.000 0.462 278 E N 0.309 120.386 120.200 -0.205 0.000 2.077 278 E HA -0.177 4.205 4.350 0.053 0.000 0.193 278 E C 1.755 178.323 176.600 -0.053 0.000 0.989 278 E CA 1.457 57.803 56.400 -0.090 0.000 0.800 278 E CB -0.209 29.441 29.700 -0.084 0.000 0.746 278 E HN 0.587 nan 8.360 nan 0.000 0.452 279 D N -0.207 120.153 120.400 -0.066 0.000 2.178 279 D HA -0.164 4.508 4.640 0.053 0.000 0.202 279 D C 1.594 177.894 176.300 0.000 0.000 0.974 279 D CA 0.564 54.548 54.000 -0.026 0.000 0.841 279 D CB -0.071 40.723 40.800 -0.010 0.000 0.953 279 D HN 0.086 nan 8.370 nan 0.000 0.478 280 F N 1.083 120.966 119.950 -0.111 0.000 2.095 280 F HA -0.175 4.384 4.527 0.052 0.000 0.298 280 F C 1.763 177.533 175.800 -0.049 0.000 1.104 280 F CA 1.628 59.588 58.000 -0.068 0.000 1.232 280 F CB -0.205 38.831 39.000 0.060 0.000 0.987 280 F HN -0.095 nan 8.300 nan 0.000 0.475 281 D N 0.478 120.927 120.400 0.081 0.000 2.123 281 D HA -0.173 4.499 4.640 0.053 0.000 0.196 281 D C 2.222 178.460 176.300 -0.104 0.000 0.992 281 D CA 1.166 55.165 54.000 -0.002 0.000 0.833 281 D CB -0.348 40.485 40.800 0.055 0.000 0.954 281 D HN 0.280 nan 8.370 nan 0.000 0.455 282 K N 0.456 120.806 120.400 -0.083 0.000 2.032 282 K HA -0.121 4.231 4.320 0.053 0.000 0.209 282 K C 2.070 178.594 176.600 -0.126 0.000 1.048 282 K CA 0.928 57.165 56.287 -0.083 0.000 0.927 282 K CB -0.185 32.282 32.500 -0.055 0.000 0.712 282 K HN 0.210 nan 8.250 nan 0.000 0.441 283 Q N 0.613 120.304 119.800 -0.183 0.000 2.123 283 Q HA -0.086 4.286 4.340 0.053 0.000 0.199 283 Q C 2.198 178.033 176.000 -0.276 0.000 0.966 283 Q CA 0.706 56.383 55.803 -0.209 0.000 0.845 283 Q CB -0.504 28.102 28.738 -0.220 0.000 0.907 283 Q HN 0.190 nan 8.270 nan 0.000 0.439 284 L N 0.765 121.732 121.223 -0.427 0.000 2.046 284 L HA -0.061 4.311 4.340 0.053 0.000 0.208 284 L C 2.079 178.833 176.870 -0.193 0.000 1.077 284 L CA 2.013 56.623 54.840 -0.383 0.000 0.747 284 L CB -0.847 40.917 42.059 -0.491 0.000 0.896 284 L HN 0.125 nan 8.230 nan 0.000 0.432 285 A N -0.592 122.138 122.820 -0.150 0.000 1.902 285 A HA -0.253 4.099 4.320 0.053 0.000 0.217 285 A C 2.453 179.991 177.584 -0.077 0.000 1.181 285 A CA 1.919 53.903 52.037 -0.088 0.000 0.623 285 A CB -0.604 18.357 19.000 -0.065 0.000 0.818 285 A HN 0.503 nan 8.150 nan 0.000 0.443 286 K N -0.454 119.895 120.400 -0.086 0.000 2.026 286 K HA -0.195 4.157 4.320 0.053 0.000 0.208 286 K C 2.230 178.792 176.600 -0.063 0.000 1.048 286 K CA 1.717 57.965 56.287 -0.066 0.000 0.929 286 K CB -0.233 32.228 32.500 -0.065 0.000 0.713 286 K HN 0.610 nan 8.250 nan 0.000 0.439 287 Q N -0.452 119.299 119.800 -0.082 0.000 2.167 287 Q HA -0.109 4.263 4.340 0.053 0.000 0.202 287 Q C 1.979 177.946 176.000 -0.055 0.000 0.970 287 Q CA 1.774 57.536 55.803 -0.068 0.000 0.855 287 Q CB 0.047 28.734 28.738 -0.086 0.000 0.911 287 Q HN 0.378 nan 8.270 nan 0.000 0.438 288 T N 0.871 115.388 114.554 -0.061 0.000 2.777 288 T HA -0.117 4.265 4.350 0.053 0.000 0.266 288 T C 1.931 176.612 174.700 -0.032 0.000 1.040 288 T CA 1.172 63.246 62.100 -0.043 0.000 1.141 288 T CB -0.242 68.600 68.868 -0.044 0.000 0.868 288 T HN 0.384 nan 8.240 nan 0.000 0.444 289 A N 1.513 124.312 122.820 -0.034 0.000 1.940 289 A HA 0.111 4.463 4.320 0.053 0.000 0.219 289 A C 2.570 180.141 177.584 -0.023 0.000 1.176 289 A CA 1.802 53.824 52.037 -0.026 0.000 0.631 289 A CB -1.011 17.973 19.000 -0.027 0.000 0.814 289 A HN 0.508 nan 8.150 nan 0.000 0.446 290 A N -0.511 122.293 122.820 -0.026 0.000 2.121 290 A HA 0.084 4.436 4.320 0.053 0.000 0.218 290 A C 1.994 179.568 177.584 -0.017 0.000 1.154 290 A CA 1.130 53.154 52.037 -0.021 0.000 0.679 290 A CB -0.549 18.437 19.000 -0.024 0.000 0.795 290 A HN 0.495 nan 8.150 nan 0.000 0.458 291 L N -0.394 120.818 121.223 -0.017 0.000 2.201 291 L HA -0.097 4.275 4.340 0.053 0.000 0.212 291 L C 1.377 178.241 176.870 -0.009 0.000 1.105 291 L CA 0.393 55.225 54.840 -0.012 0.000 0.775 291 L CB -0.502 41.550 42.059 -0.012 0.000 0.913 291 L HN 0.457 nan 8.230 nan 0.000 0.440 292 E N 0.000 120.194 120.200 -0.010 0.000 2.725 292 E HA 0.000 4.382 4.350 0.053 0.000 0.291 292 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 292 E CB 0.000 29.695 29.700 -0.009 0.000 0.812 292 E HN 0.000 nan 8.360 nan 0.000 0.440