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 1vdk_1_A DATA FIRST_RESID 4 DATA SEQUENCE RIERDTMGEV RVPADKYWGA QTQRSLENFR IGTDRFRMPL EIIRAYGMLK DATA SEQUENCE KAAARANLEL GELPEEIAKA IIQAAEEVVQ GKWDDHFPLV VFQTGSGTQT DATA SEQUENCE NMNVNEVIAN RASEILGKPL GSKYAHPNDH VNRGQSSNDT FPTAMYVAVA DATA SEQUENCE LALHQRLYPA VEGLIRTFTA KAQAFDQIVK VGRTHLMDAV PITLGQEIGS DATA SEQUENCE WAAQLKTTLA AVKEMEKGLY NLAIGGTAVG TGLNAHPRFG ELVAKYLAEE DATA SEQUENCE TGLPFRVAEN RFAALAAHDE LVNVMGAIRT LAGALMKIGN DVRWLASGPY DATA SEQUENCE AGIGEITIPA NEPGSSIMPG KVNPTQVEAL TMVVVRVYGN DHTVAFAGSQ DATA SEQUENCE GNFQLNVYKP VMAYSTLESI NLLADAVASF DAHLAQGIEP NLERIEEYLQ DATA SEQUENCE KNPMLATALN KAIGYDKAAE IVKKALKXXK TLKQAALELG YLTEEEFDRI DATA SEQUENCE VVPMRLAKPH 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.266 176.300 -0.056 0.000 0.893 4 R CA 0.000 56.052 56.100 -0.079 0.000 0.921 4 R CB 0.000 30.226 30.300 -0.123 0.000 0.687 5 I N 3.451 123.994 120.570 -0.045 0.000 2.342 5 I HA 0.292 4.462 4.170 -0.000 0.000 0.291 5 I C 0.086 176.185 176.117 -0.030 0.000 1.010 5 I CA -0.250 61.034 61.300 -0.027 0.000 1.308 5 I CB 1.337 39.325 38.000 -0.020 0.000 1.400 5 I HN 0.408 nan 8.210 nan 0.000 0.488 6 E N 6.624 126.815 120.200 -0.015 0.000 2.299 6 E HA 0.594 4.944 4.350 -0.000 0.000 0.265 6 E C -0.938 175.661 176.600 -0.001 0.000 0.911 6 E CA -0.863 55.528 56.400 -0.014 0.000 0.789 6 E CB 3.092 32.793 29.700 0.002 0.000 1.246 6 E HN 0.596 nan 8.360 nan 0.000 0.427 7 R N -0.038 120.456 120.500 -0.009 0.000 2.808 7 R HA 0.643 4.983 4.340 -0.000 0.000 0.272 7 R C -1.232 175.067 176.300 -0.002 0.000 0.995 7 R CA -0.764 55.336 56.100 -0.000 0.000 0.917 7 R CB 1.524 31.825 30.300 0.002 0.000 1.217 7 R HN 0.430 nan 8.270 nan 0.000 0.471 8 D N -0.814 119.592 120.400 0.009 0.000 2.744 8 D HA 0.146 4.786 4.640 -0.000 0.000 0.304 8 D C 0.693 177.005 176.300 0.020 0.000 1.179 8 D CA -0.377 53.631 54.000 0.014 0.000 1.024 8 D CB 0.831 41.639 40.800 0.014 0.000 1.453 8 D HN 0.577 nan 8.370 nan 0.000 0.529 9 T N -2.745 111.823 114.554 0.024 0.000 2.897 9 T HA -0.227 4.123 4.350 -0.000 0.000 0.271 9 T C 1.577 176.286 174.700 0.015 0.000 1.084 9 T CA 1.350 63.462 62.100 0.019 0.000 1.123 9 T CB -0.385 68.494 68.868 0.017 0.000 0.865 9 T HN 0.430 nan 8.240 nan 0.000 0.496 10 M N 0.594 120.203 119.600 0.015 0.000 2.476 10 M HA 0.354 4.834 4.480 -0.000 0.000 0.262 10 M C 0.965 177.272 176.300 0.012 0.000 1.111 10 M CA 0.911 56.219 55.300 0.013 0.000 1.127 10 M CB 0.186 32.796 32.600 0.015 0.000 1.376 10 M HN 0.593 nan 8.290 nan 0.000 0.465 11 G N -0.072 108.736 108.800 0.013 0.000 2.350 11 G HA2 0.010 3.970 3.960 -0.000 0.000 0.282 11 G HA3 0.010 3.970 3.960 -0.000 0.000 0.282 11 G C -1.730 173.178 174.900 0.013 0.000 1.314 11 G CA -0.921 44.186 45.100 0.012 0.000 0.915 11 G HN 0.287 nan 8.290 nan 0.000 0.499 12 E N -0.850 119.356 120.200 0.011 0.000 2.214 12 E HA 0.618 4.968 4.350 -0.000 0.000 0.274 12 E C -0.057 176.553 176.600 0.016 0.000 0.977 12 E CA -0.677 55.729 56.400 0.011 0.000 0.827 12 E CB 2.445 32.148 29.700 0.006 0.000 1.130 12 E HN 1.089 nan 8.360 nan 0.000 0.394 13 V N -0.567 119.359 119.914 0.021 0.000 3.159 13 V HA 0.595 4.715 4.120 -0.000 0.000 0.308 13 V C -0.921 175.192 176.094 0.032 0.000 1.190 13 V CA -1.259 61.060 62.300 0.031 0.000 1.037 13 V CB 1.963 33.814 31.823 0.047 0.000 1.060 13 V HN 0.578 nan 8.190 nan 0.000 0.437 14 R N 1.219 121.742 120.500 0.038 0.000 2.312 14 R HA 0.802 5.142 4.340 -0.000 0.000 0.311 14 R C -0.554 175.783 176.300 0.060 0.000 1.004 14 R CA -0.441 55.678 56.100 0.031 0.000 0.902 14 R CB 1.795 32.108 30.300 0.023 0.000 1.073 14 R HN 1.016 nan 8.270 nan 0.000 0.457 15 V N 0.239 120.169 119.914 0.028 0.000 2.914 15 V HA 0.596 4.716 4.120 -0.000 0.000 0.314 15 V C -2.646 173.391 176.094 -0.095 0.000 1.084 15 V CA -3.222 59.094 62.300 0.027 0.000 0.963 15 V CB 2.040 33.849 31.823 -0.023 0.000 1.025 15 V HN 0.539 nan 8.190 nan 0.000 0.432 16 P HA 0.213 nan 4.420 nan 0.000 0.262 16 P C 0.764 177.927 177.300 -0.229 0.000 1.182 16 P CA 0.675 63.666 63.100 -0.181 0.000 0.761 16 P CB 1.021 32.582 31.700 -0.230 0.000 0.795 17 A N 4.017 126.752 122.820 -0.141 0.000 2.070 17 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 17 A C 1.498 179.009 177.584 -0.122 0.000 1.159 17 A CA 1.850 53.809 52.037 -0.130 0.000 0.656 17 A CB -0.812 18.139 19.000 -0.081 0.000 0.800 17 A HN 0.620 nan 8.150 nan 0.000 0.453 18 D N -1.232 119.110 120.400 -0.097 0.000 2.339 18 D HA 0.058 4.698 4.640 -0.000 0.000 0.217 18 D C 0.184 176.524 176.300 0.066 0.000 1.050 18 D CA 0.228 54.229 54.000 0.000 0.000 0.856 18 D CB 0.078 40.882 40.800 0.007 0.000 0.922 18 D HN 0.044 nan 8.370 nan 0.000 0.518 19 K N 0.212 120.511 120.400 -0.168 0.000 2.156 19 K HA 0.195 4.515 4.320 -0.000 0.000 0.254 19 K C -0.228 176.329 176.600 -0.071 0.000 0.950 19 K CA -0.808 55.335 56.287 -0.241 0.000 0.849 19 K CB 1.270 32.995 32.500 -1.292 0.000 1.100 19 K HN -0.065 nan 8.250 nan 0.000 0.434 20 Y N -0.324 119.998 120.300 0.038 0.000 2.457 20 Y HA 0.029 4.579 4.550 -0.000 0.000 0.263 20 Y C 0.598 176.428 175.900 -0.117 0.000 1.164 20 Y CA -0.858 57.160 58.100 -0.136 0.000 1.274 20 Y CB -0.322 37.935 38.460 -0.338 0.000 1.097 20 Y HN 0.597 nan 8.280 nan 0.000 0.523 21 W N 0.272 121.604 121.300 0.053 0.000 2.030 21 W HA 0.636 5.295 4.660 -0.000 0.000 0.360 21 W C 0.515 176.998 176.519 -0.061 0.000 1.370 21 W CA -0.877 56.431 57.345 -0.061 0.000 1.433 21 W CB -0.145 29.261 29.460 -0.090 0.000 1.204 21 W HN -0.025 nan 8.180 nan 0.000 0.649 22 G N -0.902 108.089 108.800 0.318 0.000 3.119 22 G HA2 0.471 4.430 3.960 -0.000 0.000 0.206 22 G HA3 0.471 4.430 3.960 -0.000 0.000 0.206 22 G C 0.544 175.566 174.900 0.203 0.000 1.313 22 G CA -0.479 44.725 45.100 0.172 0.000 1.010 22 G HN 0.936 nan 8.290 nan 0.000 0.578 23 A N -0.941 121.933 122.820 0.091 0.000 1.877 23 A HA -0.054 4.266 4.320 -0.000 0.000 0.216 23 A C 2.209 179.825 177.584 0.054 0.000 1.186 23 A CA 2.053 54.134 52.037 0.074 0.000 0.620 23 A CB -0.661 18.360 19.000 0.036 0.000 0.822 23 A HN 0.608 nan 8.150 nan 0.000 0.443 24 Q N -1.012 118.805 119.800 0.028 0.000 2.224 24 Q HA -0.089 4.251 4.340 -0.000 0.000 0.203 24 Q C 2.017 178.000 176.000 -0.027 0.000 0.970 24 Q CA 1.599 57.405 55.803 0.005 0.000 0.865 24 Q CB -0.271 28.464 28.738 -0.005 0.000 0.922 24 Q HN 0.670 nan 8.270 nan 0.000 0.445 25 T N 0.620 115.145 114.554 -0.048 0.000 2.812 25 T HA -0.170 4.180 4.350 -0.000 0.000 0.264 25 T C 1.731 176.283 174.700 -0.247 0.000 1.042 25 T CA 1.279 63.260 62.100 -0.198 0.000 1.140 25 T CB -0.112 68.563 68.868 -0.321 0.000 0.870 25 T HN 0.148 nan 8.240 nan 0.000 0.445 26 Q N 1.327 121.074 119.800 -0.088 0.000 2.096 26 Q HA -0.034 4.306 4.340 -0.000 0.000 0.204 26 Q C 2.317 178.322 176.000 0.009 0.000 0.982 26 Q CA 1.602 57.413 55.803 0.012 0.000 0.850 26 Q CB -0.161 28.688 28.738 0.186 0.000 0.901 26 Q HN 0.420 nan 8.270 nan 0.000 0.422 27 R N -0.792 119.722 120.500 0.024 0.000 2.073 27 R HA -0.096 4.244 4.340 -0.000 0.000 0.234 27 R C 2.573 178.920 176.300 0.079 0.000 1.134 27 R CA 1.401 57.529 56.100 0.046 0.000 0.952 27 R CB -0.661 29.670 30.300 0.051 0.000 0.850 27 R HN 0.247 nan 8.270 nan 0.000 0.433 28 S N 0.954 116.693 115.700 0.064 0.000 2.368 28 S HA -0.126 4.344 4.470 -0.000 0.000 0.225 28 S C 1.929 176.602 174.600 0.121 0.000 1.030 28 S CA 0.919 59.203 58.200 0.140 0.000 0.999 28 S CB -0.182 62.995 63.200 -0.039 0.000 0.844 28 S HN 0.197 nan 8.310 nan 0.000 0.459 29 L N 1.921 123.128 121.223 -0.026 0.000 2.013 29 L HA -0.089 4.251 4.340 -0.000 0.000 0.212 29 L C 2.169 179.050 176.870 0.017 0.000 1.073 29 L CA 2.203 57.009 54.840 -0.057 0.000 0.753 29 L CB -0.907 41.055 42.059 -0.162 0.000 0.890 29 L HN 0.424 nan 8.230 nan 0.000 0.432 30 E N -1.297 118.919 120.200 0.026 0.000 2.170 30 E HA -0.072 4.278 4.350 -0.000 0.000 0.191 30 E C 1.479 178.073 176.600 -0.010 0.000 0.981 30 E CA 0.792 57.202 56.400 0.017 0.000 0.830 30 E CB -0.101 29.610 29.700 0.018 0.000 0.775 30 E HN 0.525 nan 8.360 nan 0.000 0.470 31 N N -0.023 118.676 118.700 -0.001 0.000 2.422 31 N HA 0.021 4.761 4.740 -0.000 0.000 0.181 31 N C -0.318 174.917 175.510 -0.459 0.000 1.080 31 N CA 0.545 53.482 53.050 -0.188 0.000 0.893 31 N CB 0.384 38.755 38.487 -0.193 0.000 0.973 31 N HN 0.053 nan 8.380 nan 0.000 0.456 32 F N 1.052 120.988 119.950 -0.025 0.000 2.523 32 F HA 0.350 4.877 4.527 0.000 0.000 0.322 32 F C 0.306 176.105 175.800 -0.002 0.000 1.361 32 F CA -0.734 57.258 58.000 -0.014 0.000 1.151 32 F CB 0.698 39.690 39.000 -0.013 0.000 1.391 32 F HN -0.405 nan 8.300 nan 0.000 0.566 33 R N 2.543 123.077 120.500 0.057 0.000 4.496 33 R HA 0.365 4.705 4.340 -0.000 0.000 0.211 33 R C -0.594 175.737 176.300 0.052 0.000 1.738 33 R CA 0.043 56.175 56.100 0.053 0.000 1.528 33 R CB -0.374 29.933 30.300 0.011 0.000 1.414 33 R HN 0.494 nan 8.270 nan 0.000 0.812 34 I N -0.298 120.336 120.570 0.107 0.000 2.411 34 I HA 0.228 4.398 4.170 -0.000 0.000 0.284 34 I C 0.815 177.021 176.117 0.149 0.000 1.012 34 I CA -0.545 60.795 61.300 0.068 0.000 1.119 34 I CB 1.982 40.020 38.000 0.062 0.000 1.261 34 I HN 0.541 nan 8.210 nan 0.000 0.448 35 G N 3.785 112.654 108.800 0.115 0.000 2.246 35 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.273 35 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.273 35 G C 0.919 176.011 174.900 0.320 0.000 1.055 35 G CA 0.692 45.973 45.100 0.301 0.000 0.851 35 G HN 0.776 nan 8.290 nan 0.000 0.500 36 T N -3.371 111.293 114.554 0.182 0.000 2.833 36 T HA -0.093 4.257 4.350 -0.000 0.000 0.269 36 T C 1.641 176.406 174.700 0.108 0.000 1.054 36 T CA 1.906 64.085 62.100 0.131 0.000 1.135 36 T CB -0.034 68.886 68.868 0.086 0.000 0.869 36 T HN 0.315 nan 8.240 nan 0.000 0.466 37 D N 1.538 122.002 120.400 0.107 0.000 2.120 37 D HA 0.025 4.665 4.640 -0.000 0.000 0.202 37 D C 2.359 178.666 176.300 0.013 0.000 0.972 37 D CA 0.976 55.012 54.000 0.061 0.000 0.837 37 D CB -0.024 40.809 40.800 0.055 0.000 0.989 37 D HN 0.493 nan 8.370 nan 0.000 0.469 38 R N -0.853 119.639 120.500 -0.014 0.000 2.335 38 R HA 0.165 4.505 4.340 -0.000 0.000 0.210 38 R C 0.421 176.361 176.300 -0.600 0.000 0.892 38 R CA -0.054 55.866 56.100 -0.299 0.000 1.048 38 R CB 0.479 30.504 30.300 -0.458 0.000 1.067 38 R HN 0.051 nan 8.270 nan 0.000 0.524 39 F N 1.203 121.141 119.950 -0.019 0.000 2.928 39 F HA 0.325 4.852 4.527 -0.000 0.000 0.337 39 F C 0.544 176.278 175.800 -0.109 0.000 1.259 39 F CA -0.855 57.057 58.000 -0.146 0.000 1.267 39 F CB 0.181 39.101 39.000 -0.133 0.000 0.986 39 F HN -0.217 nan 8.300 nan 0.000 0.507 40 R N 1.158 121.684 120.500 0.043 0.000 2.590 40 R HA 0.225 4.565 4.340 -0.000 0.000 0.274 40 R C 0.514 176.852 176.300 0.062 0.000 1.061 40 R CA -0.668 55.467 56.100 0.058 0.000 1.081 40 R CB 0.508 30.844 30.300 0.060 0.000 0.984 40 R HN 0.199 nan 8.270 nan 0.000 0.448 41 M N 5.952 125.595 119.600 0.071 0.000 2.261 41 M HA 0.075 4.555 4.480 -0.000 0.000 0.350 41 M C -2.108 174.259 176.300 0.111 0.000 1.343 41 M CA -1.209 54.151 55.300 0.100 0.000 1.003 41 M CB 0.432 33.101 32.600 0.115 0.000 1.848 41 M HN 0.473 nan 8.290 nan 0.000 0.456 42 P HA -0.052 nan 4.420 nan 0.000 0.262 42 P C 0.412 177.735 177.300 0.037 0.000 1.182 42 P CA 0.328 63.491 63.100 0.105 0.000 0.761 42 P CB 0.347 32.112 31.700 0.109 0.000 0.795 43 L N 2.428 123.663 121.223 0.020 0.000 2.275 43 L HA -0.186 4.154 4.340 -0.000 0.000 0.215 43 L C 1.851 178.694 176.870 -0.045 0.000 1.119 43 L CA 1.425 56.252 54.840 -0.021 0.000 0.790 43 L CB -0.448 41.612 42.059 0.001 0.000 0.919 43 L HN 0.402 nan 8.230 nan 0.000 0.443 44 E N 0.401 120.583 120.200 -0.030 0.000 2.118 44 E HA -0.215 4.135 4.350 -0.000 0.000 0.195 44 E C 2.132 178.688 176.600 -0.074 0.000 0.992 44 E CA 1.257 57.629 56.400 -0.046 0.000 0.804 44 E CB -0.132 29.542 29.700 -0.043 0.000 0.741 44 E HN 0.448 nan 8.360 nan 0.000 0.458 45 I N 0.336 120.861 120.570 -0.074 0.000 2.315 45 I HA -0.210 3.960 4.170 -0.000 0.000 0.248 45 I C 1.713 177.788 176.117 -0.070 0.000 1.117 45 I CA 0.459 61.689 61.300 -0.116 0.000 1.404 45 I CB -0.153 37.782 38.000 -0.108 0.000 1.071 45 I HN 0.139 nan 8.210 nan 0.000 0.419 46 I N 0.639 121.147 120.570 -0.104 0.000 2.202 46 I HA -0.213 3.957 4.170 -0.000 0.000 0.242 46 I C 2.642 178.658 176.117 -0.169 0.000 1.091 46 I CA 1.476 62.632 61.300 -0.241 0.000 1.368 46 I CB -1.345 36.336 38.000 -0.531 0.000 1.058 46 I HN 0.253 nan 8.210 nan 0.000 0.410 47 R N 1.102 121.530 120.500 -0.120 0.000 2.081 47 R HA -0.056 4.284 4.340 -0.000 0.000 0.235 47 R C 2.266 178.535 176.300 -0.052 0.000 1.131 47 R CA 1.535 57.595 56.100 -0.066 0.000 0.960 47 R CB -1.087 29.186 30.300 -0.045 0.000 0.856 47 R HN 0.381 nan 8.270 nan 0.000 0.436 48 A N 0.007 122.779 122.820 -0.080 0.000 1.933 48 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 48 A C 2.083 179.594 177.584 -0.121 0.000 1.175 48 A CA 1.017 52.980 52.037 -0.123 0.000 0.628 48 A CB -0.717 18.171 19.000 -0.187 0.000 0.814 48 A HN 0.361 nan 8.150 nan 0.000 0.444 49 Y N 0.068 120.276 120.300 -0.153 0.000 2.293 49 Y HA -0.101 4.449 4.550 -0.000 0.000 0.291 49 Y C 2.641 178.499 175.900 -0.070 0.000 1.137 49 Y CA 0.774 58.802 58.100 -0.120 0.000 1.202 49 Y CB -0.222 38.164 38.460 -0.123 0.000 0.990 49 Y HN 0.394 nan 8.280 nan 0.000 0.537 50 G N -0.328 108.531 108.800 0.097 0.000 2.418 50 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.217 50 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.217 50 G C 1.570 176.499 174.900 0.048 0.000 1.158 50 G CA 1.052 46.194 45.100 0.071 0.000 0.771 50 G HN 0.318 nan 8.290 nan 0.000 0.545 51 M N -0.176 119.429 119.600 0.008 0.000 2.117 51 M HA 0.080 4.560 4.480 -0.000 0.000 0.262 51 M C 2.493 178.783 176.300 -0.017 0.000 1.065 51 M CA 1.004 56.294 55.300 -0.016 0.000 1.114 51 M CB -0.336 32.232 32.600 -0.053 0.000 1.361 51 M HN 0.256 nan 8.290 nan 0.000 0.408 52 L N 0.333 121.536 121.223 -0.034 0.000 2.017 52 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 52 L C 2.413 179.319 176.870 0.062 0.000 1.073 52 L CA 1.479 56.299 54.840 -0.034 0.000 0.745 52 L CB -0.240 41.755 42.059 -0.107 0.000 0.894 52 L HN 0.138 nan 8.230 nan 0.000 0.432 53 K N 0.243 120.715 120.400 0.121 0.000 2.148 53 K HA -0.212 4.108 4.320 -0.000 0.000 0.204 53 K C 1.981 178.643 176.600 0.103 0.000 1.050 53 K CA 1.262 57.633 56.287 0.141 0.000 0.942 53 K CB -0.250 32.337 32.500 0.145 0.000 0.724 53 K HN 0.397 nan 8.250 nan 0.000 0.446 54 K N 0.893 121.334 120.400 0.068 0.000 2.025 54 K HA -0.055 4.265 4.320 -0.000 0.000 0.207 54 K C 2.057 178.681 176.600 0.041 0.000 1.049 54 K CA 1.185 57.497 56.287 0.041 0.000 0.933 54 K CB -0.047 32.464 32.500 0.018 0.000 0.714 54 K HN 0.043 nan 8.250 nan 0.000 0.438 55 A N 0.976 123.829 122.820 0.055 0.000 1.930 55 A HA -0.054 4.266 4.320 -0.000 0.000 0.217 55 A C 2.277 179.952 177.584 0.151 0.000 1.175 55 A CA 1.695 53.805 52.037 0.122 0.000 0.627 55 A CB -0.658 18.409 19.000 0.112 0.000 0.815 55 A HN 0.483 nan 8.150 nan 0.000 0.443 56 A N -0.060 122.834 122.820 0.125 0.000 1.898 56 A HA 0.184 4.504 4.320 -0.000 0.000 0.216 56 A C 2.498 180.263 177.584 0.301 0.000 1.181 56 A CA 1.993 54.185 52.037 0.258 0.000 0.620 56 A CB -0.982 18.247 19.000 0.381 0.000 0.819 56 A HN 1.007 nan 8.150 nan 0.000 0.442 57 A N -0.342 122.588 122.820 0.183 0.000 1.898 57 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 57 A C 2.251 179.897 177.584 0.103 0.000 1.181 57 A CA 1.697 53.811 52.037 0.128 0.000 0.620 57 A CB -0.493 18.551 19.000 0.075 0.000 0.819 57 A HN 0.560 nan 8.150 nan 0.000 0.442 58 R N -0.346 120.199 120.500 0.075 0.000 2.081 58 R HA -0.104 4.236 4.340 -0.000 0.000 0.235 58 R C 2.282 178.675 176.300 0.156 0.000 1.131 58 R CA 1.516 57.623 56.100 0.013 0.000 0.960 58 R CB -0.402 29.780 30.300 -0.196 0.000 0.856 58 R HN 0.428 nan 8.270 nan 0.000 0.436 59 A N 1.232 124.234 122.820 0.304 0.000 1.873 59 A HA -0.156 4.164 4.320 -0.000 0.000 0.215 59 A C 1.836 179.536 177.584 0.194 0.000 1.186 59 A CA 1.540 53.745 52.037 0.281 0.000 0.616 59 A CB -0.620 18.416 19.000 0.060 0.000 0.823 59 A HN 0.406 nan 8.150 nan 0.000 0.442 60 N N -0.211 118.640 118.700 0.252 0.000 2.166 60 N HA -0.138 4.602 4.740 -0.000 0.000 0.186 60 N C 1.606 177.158 175.510 0.070 0.000 1.019 60 N CA 1.482 54.630 53.050 0.163 0.000 0.856 60 N CB -0.486 38.093 38.487 0.153 0.000 0.993 60 N HN 0.433 nan 8.380 nan 0.000 0.426 61 L N 1.838 123.101 121.223 0.067 0.000 2.027 61 L HA -0.108 4.232 4.340 -0.000 0.000 0.206 61 L C 2.189 179.072 176.870 0.021 0.000 1.074 61 L CA 1.814 56.672 54.840 0.030 0.000 0.745 61 L CB -0.872 41.197 42.059 0.017 0.000 0.898 61 L HN 0.013 nan 8.230 nan 0.000 0.433 62 E N -0.231 119.992 120.200 0.038 0.000 2.153 62 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 62 E C 1.850 178.440 176.600 -0.017 0.000 0.988 62 E CA 1.608 58.026 56.400 0.030 0.000 0.811 62 E CB -0.392 29.360 29.700 0.087 0.000 0.746 62 E HN 0.613 nan 8.360 nan 0.000 0.466 63 L N -1.089 120.092 121.223 -0.069 0.000 2.592 63 L HA 0.301 4.640 4.340 -0.000 0.000 0.227 63 L C 1.375 178.194 176.870 -0.086 0.000 1.127 63 L CA 0.282 54.998 54.840 -0.208 0.000 0.884 63 L CB -0.044 41.662 42.059 -0.588 0.000 1.065 63 L HN 0.410 nan 8.230 nan 0.000 0.457 64 G N 0.039 108.829 108.800 -0.018 0.000 2.148 64 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.254 64 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.254 64 G C 0.793 175.713 174.900 0.032 0.000 0.981 64 G CA 0.254 45.364 45.100 0.017 0.000 0.670 64 G HN 0.366 nan 8.290 nan 0.000 0.528 65 E N -0.707 119.511 120.200 0.030 0.000 2.442 65 E HA 0.259 4.609 4.350 -0.000 0.000 0.195 65 E C 1.175 177.796 176.600 0.035 0.000 1.030 65 E CA 0.528 56.953 56.400 0.042 0.000 0.869 65 E CB 0.400 30.126 29.700 0.042 0.000 0.857 65 E HN 0.625 nan 8.360 nan 0.000 0.505 66 L N 0.868 122.105 121.223 0.023 0.000 2.409 66 L HA 0.387 4.727 4.340 -0.000 0.000 0.262 66 L C -2.547 174.307 176.870 -0.027 0.000 0.992 66 L CA -2.209 52.632 54.840 0.001 0.000 0.817 66 L CB 2.451 44.511 42.059 0.003 0.000 1.350 66 L HN -0.260 nan 8.230 nan 0.000 0.411 67 P HA 0.111 nan 4.420 nan 0.000 0.275 67 P C 0.168 177.432 177.300 -0.060 0.000 1.228 67 P CA -0.335 62.726 63.100 -0.064 0.000 0.786 67 P CB 1.067 32.707 31.700 -0.099 0.000 0.927 68 E N 2.231 122.412 120.200 -0.032 0.000 2.049 68 E HA -0.282 4.068 4.350 -0.000 0.000 0.198 68 E C 1.634 178.219 176.600 -0.025 0.000 1.007 68 E CA 1.892 58.279 56.400 -0.022 0.000 0.809 68 E CB -0.457 29.237 29.700 -0.010 0.000 0.749 68 E HN 0.580 nan 8.360 nan 0.000 0.450 69 E N -0.064 120.125 120.200 -0.018 0.000 2.035 69 E HA -0.249 4.101 4.350 -0.000 0.000 0.204 69 E C 2.236 178.825 176.600 -0.018 0.000 1.025 69 E CA 2.063 58.464 56.400 0.001 0.000 0.835 69 E CB -0.355 29.367 29.700 0.037 0.000 0.764 69 E HN 0.425 nan 8.360 nan 0.000 0.457 70 I N 0.810 121.327 120.570 -0.089 0.000 2.226 70 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 70 I C 2.657 178.711 176.117 -0.106 0.000 1.100 70 I CA 0.969 62.175 61.300 -0.157 0.000 1.374 70 I CB -0.398 37.343 38.000 -0.432 0.000 1.057 70 I HN 0.225 nan 8.210 nan 0.000 0.413 71 A N 1.006 123.773 122.820 -0.089 0.000 1.883 71 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 71 A C 2.323 179.896 177.584 -0.018 0.000 1.186 71 A CA 1.766 53.779 52.037 -0.040 0.000 0.624 71 A CB -0.498 18.487 19.000 -0.025 0.000 0.822 71 A HN 0.321 nan 8.150 nan 0.000 0.444 72 K N -0.395 119.995 120.400 -0.017 0.000 2.097 72 K HA -0.080 4.240 4.320 -0.000 0.000 0.206 72 K C 2.284 178.887 176.600 0.004 0.000 1.049 72 K CA 1.127 57.410 56.287 -0.007 0.000 0.933 72 K CB -0.320 32.178 32.500 -0.004 0.000 0.717 72 K HN 0.462 nan 8.250 nan 0.000 0.442 73 A N 1.409 124.234 122.820 0.008 0.000 1.898 73 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 73 A C 2.104 179.698 177.584 0.017 0.000 1.181 73 A CA 1.181 53.230 52.037 0.021 0.000 0.620 73 A CB -0.518 18.503 19.000 0.036 0.000 0.819 73 A HN 0.161 nan 8.150 nan 0.000 0.442 74 I N -0.327 120.248 120.570 0.009 0.000 2.226 74 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 74 I C 2.286 178.415 176.117 0.021 0.000 1.100 74 I CA 1.313 62.622 61.300 0.016 0.000 1.374 74 I CB -0.332 37.683 38.000 0.024 0.000 1.057 74 I HN 0.304 nan 8.210 nan 0.000 0.413 75 I N 0.263 120.843 120.570 0.016 0.000 2.226 75 I HA -0.341 3.829 4.170 -0.000 0.000 0.245 75 I C 2.711 178.839 176.117 0.019 0.000 1.100 75 I CA 1.458 62.765 61.300 0.012 0.000 1.374 75 I CB -0.373 37.623 38.000 -0.007 0.000 1.057 75 I HN 0.372 nan 8.210 nan 0.000 0.413 76 Q N 0.920 120.734 119.800 0.023 0.000 2.046 76 Q HA -0.214 4.126 4.340 -0.000 0.000 0.200 76 Q C 2.361 178.396 176.000 0.059 0.000 0.975 76 Q CA 1.834 57.660 55.803 0.038 0.000 0.836 76 Q CB -0.079 28.683 28.738 0.040 0.000 0.896 76 Q HN 0.538 nan 8.270 nan 0.000 0.428 77 A N 0.786 123.631 122.820 0.042 0.000 1.902 77 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 77 A C 2.262 179.867 177.584 0.035 0.000 1.181 77 A CA 1.729 53.778 52.037 0.020 0.000 0.623 77 A CB -0.926 18.043 19.000 -0.052 0.000 0.818 77 A HN 0.551 nan 8.150 nan 0.000 0.443 78 A N -0.343 122.500 122.820 0.039 0.000 1.902 78 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 78 A C 1.966 179.595 177.584 0.075 0.000 1.181 78 A CA 2.120 54.191 52.037 0.057 0.000 0.623 78 A CB -0.467 18.565 19.000 0.052 0.000 0.818 78 A HN 0.524 nan 8.150 nan 0.000 0.443 79 E N 0.499 120.738 120.200 0.066 0.000 2.153 79 E HA -0.180 4.169 4.350 -0.000 0.000 0.194 79 E C 1.782 178.441 176.600 0.099 0.000 0.988 79 E CA 1.775 58.213 56.400 0.063 0.000 0.811 79 E CB -0.332 29.393 29.700 0.042 0.000 0.746 79 E HN 0.715 nan 8.360 nan 0.000 0.466 80 E N -0.690 119.603 120.200 0.155 0.000 2.150 80 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 80 E C 2.045 178.827 176.600 0.303 0.000 0.985 80 E CA 1.146 57.689 56.400 0.237 0.000 0.814 80 E CB 0.101 30.057 29.700 0.427 0.000 0.752 80 E HN 0.142 nan 8.360 nan 0.000 0.466 81 V N 0.639 120.734 119.914 0.302 0.000 2.358 81 V HA -0.216 3.904 4.120 -0.000 0.000 0.246 81 V C 2.285 178.460 176.094 0.135 0.000 1.047 81 V CA 1.216 63.683 62.300 0.278 0.000 1.035 81 V CB -0.265 31.675 31.823 0.196 0.000 0.658 81 V HN 0.143 nan 8.190 nan 0.000 0.452 82 V N -0.389 119.579 119.914 0.089 0.000 2.392 82 V HA -0.244 3.876 4.120 -0.000 0.000 0.249 82 V C 2.355 178.473 176.094 0.040 0.000 1.059 82 V CA 1.596 63.922 62.300 0.043 0.000 1.051 82 V CB -0.636 31.206 31.823 0.030 0.000 0.658 82 V HN 0.537 nan 8.190 nan 0.000 0.455 83 Q N -0.256 119.577 119.800 0.055 0.000 2.482 83 Q HA 0.125 4.465 4.340 -0.000 0.000 0.209 83 Q C 1.841 177.857 176.000 0.026 0.000 0.961 83 Q CA 0.878 56.701 55.803 0.033 0.000 0.945 83 Q CB -0.053 28.701 28.738 0.027 0.000 1.012 83 Q HN 0.802 nan 8.270 nan 0.000 0.515 84 G N 1.176 110.007 108.800 0.052 0.000 2.148 84 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.254 84 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.254 84 G C 0.857 175.772 174.900 0.026 0.000 0.981 84 G CA 0.671 45.802 45.100 0.051 0.000 0.670 84 G HN 0.385 nan 8.290 nan 0.000 0.528 85 K N -1.408 118.978 120.400 -0.022 0.000 2.365 85 K HA 0.061 4.381 4.320 -0.000 0.000 0.199 85 K C 1.145 177.454 176.600 -0.485 0.000 1.045 85 K CA 1.124 57.247 56.287 -0.273 0.000 0.962 85 K CB -0.033 32.239 32.500 -0.380 0.000 0.759 85 K HN 0.629 nan 8.250 nan 0.000 0.469 86 W N 0.415 121.778 121.300 0.105 0.000 2.599 86 W HA 0.156 4.816 4.660 -0.000 0.000 0.396 86 W C 0.382 177.175 176.519 0.458 0.000 0.944 86 W CA -0.688 56.772 57.345 0.192 0.000 2.042 86 W CB 0.478 29.992 29.460 0.090 0.000 1.184 86 W HN -0.049 nan 8.180 nan 0.000 0.604 87 D N 0.807 121.479 120.400 0.454 0.000 2.133 87 D HA -0.201 4.439 4.640 -0.000 0.000 0.195 87 D C 1.310 177.892 176.300 0.470 0.000 0.997 87 D CA 1.618 55.872 54.000 0.424 0.000 0.840 87 D CB -0.182 40.740 40.800 0.204 0.000 0.947 87 D HN 0.177 nan 8.370 nan 0.000 0.452 88 D N -0.372 120.241 120.400 0.356 0.000 2.378 88 D HA -0.069 4.571 4.640 -0.000 0.000 0.227 88 D C 0.854 177.236 176.300 0.137 0.000 1.012 88 D CA 0.461 54.582 54.000 0.201 0.000 0.905 88 D CB -0.165 40.668 40.800 0.056 0.000 0.895 88 D HN 0.524 nan 8.370 nan 0.000 0.532 89 H N -0.860 118.405 119.070 0.324 0.000 2.505 89 H HA 0.147 4.703 4.556 -0.000 0.000 0.286 89 H C -0.352 174.862 175.328 -0.190 0.000 1.072 89 H CA -0.061 56.123 56.048 0.226 0.000 1.141 89 H CB 0.113 29.943 29.762 0.113 0.000 1.550 89 H HN 0.016 nan 8.280 nan 0.000 0.547 90 F N 2.430 122.566 119.950 0.311 0.000 2.552 90 F HA 0.272 4.799 4.527 -0.000 0.000 0.369 90 F C -1.970 173.832 175.800 0.004 0.000 1.112 90 F CA -1.940 56.129 58.000 0.115 0.000 1.129 90 F CB 2.015 41.086 39.000 0.118 0.000 1.360 90 F HN -0.032 nan 8.300 nan 0.000 0.473 91 P HA 0.177 nan 4.420 nan 0.000 0.272 91 P C -0.257 176.963 177.300 -0.133 0.000 1.408 91 P CA 0.371 63.377 63.100 -0.157 0.000 0.996 91 P CB 0.710 32.159 31.700 -0.417 0.000 1.481 92 L N 0.734 121.902 121.223 -0.092 0.000 2.399 92 L HA 0.374 4.714 4.340 -0.000 0.000 0.266 92 L C 1.112 177.981 176.870 -0.001 0.000 1.114 92 L CA -1.171 53.630 54.840 -0.064 0.000 0.804 92 L CB 1.277 43.287 42.059 -0.082 0.000 1.146 92 L HN -0.208 nan 8.230 nan 0.000 0.451 93 V N 0.214 120.131 119.914 0.004 0.000 3.134 93 V HA 0.274 4.394 4.120 -0.000 0.000 0.313 93 V C 1.035 177.090 176.094 -0.066 0.000 1.069 93 V CA -0.685 61.631 62.300 0.026 0.000 1.048 93 V CB 1.650 33.543 31.823 0.117 0.000 1.119 93 V HN 0.565 nan 8.190 nan 0.000 0.461 94 V N 0.486 120.298 119.914 -0.169 0.000 2.427 94 V HA -0.097 4.023 4.120 -0.000 0.000 0.248 94 V C 1.321 177.095 176.094 -0.533 0.000 1.051 94 V CA 1.709 63.773 62.300 -0.394 0.000 1.048 94 V CB -0.873 30.531 31.823 -0.699 0.000 0.666 94 V HN 0.782 nan 8.190 nan 0.000 0.456 95 F N 1.921 121.815 119.950 -0.094 0.000 2.659 95 F HA 0.274 4.801 4.527 -0.000 0.000 0.360 95 F C 1.044 176.782 175.800 -0.103 0.000 1.218 95 F CA -0.385 57.555 58.000 -0.100 0.000 1.317 95 F CB -0.628 38.313 39.000 -0.098 0.000 1.697 95 F HN 0.354 nan 8.300 nan 0.000 0.637 96 Q N -1.388 118.269 119.800 -0.238 0.000 3.182 96 Q HA 0.389 4.729 4.340 -0.000 0.000 0.212 96 Q C 0.129 175.740 176.000 -0.648 0.000 1.099 96 Q CA -1.019 54.338 55.803 -0.743 0.000 0.680 96 Q CB 0.095 28.455 28.738 -0.629 0.000 3.554 96 Q HN 0.112 nan 8.270 nan 0.000 0.361 97 T N -1.092 113.041 114.554 -0.701 0.000 2.932 97 T HA 0.158 4.508 4.350 -0.000 0.000 0.312 97 T C 1.140 175.636 174.700 -0.340 0.000 1.071 97 T CA 0.433 62.293 62.100 -0.400 0.000 1.128 97 T CB 0.339 69.016 68.868 -0.318 0.000 0.984 97 T HN 0.648 nan 8.240 nan 0.000 0.549 98 G N 1.682 110.322 108.800 -0.266 0.000 2.679 98 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.212 98 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.212 98 G C 1.511 176.251 174.900 -0.266 0.000 1.137 98 G CA 0.688 45.623 45.100 -0.274 0.000 0.787 98 G HN 0.855 nan 8.290 nan 0.000 0.534 99 S N -1.345 114.197 115.700 -0.263 0.000 2.517 99 S HA 0.377 4.846 4.470 -0.000 0.000 0.214 99 S C 1.789 176.132 174.600 -0.429 0.000 0.991 99 S CA 0.920 58.983 58.200 -0.228 0.000 0.906 99 S CB 0.217 63.354 63.200 -0.105 0.000 0.789 99 S HN 1.348 nan 8.310 nan 0.000 0.513 100 G N 0.955 109.397 108.800 -0.597 0.000 2.143 100 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.248 100 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.248 100 G C 0.699 175.464 174.900 -0.224 0.000 0.991 100 G CA 0.587 45.231 45.100 -0.761 0.000 0.689 100 G HN 0.470 nan 8.290 nan 0.000 0.522 101 T N 0.152 114.603 114.554 -0.172 0.000 2.699 101 T HA -0.184 4.166 4.350 -0.000 0.000 0.268 101 T C 2.311 176.964 174.700 -0.078 0.000 1.036 101 T CA 2.138 64.193 62.100 -0.075 0.000 1.147 101 T CB -0.162 68.660 68.868 -0.077 0.000 0.862 101 T HN 0.633 nan 8.240 nan 0.000 0.446 102 Q N -0.016 119.700 119.800 -0.138 0.000 2.119 102 Q HA -0.062 4.278 4.340 -0.000 0.000 0.201 102 Q C 2.625 178.575 176.000 -0.082 0.000 0.972 102 Q CA 1.456 57.184 55.803 -0.126 0.000 0.847 102 Q CB -0.221 28.395 28.738 -0.202 0.000 0.903 102 Q HN 0.381 nan 8.270 nan 0.000 0.433 103 T N 0.460 114.985 114.554 -0.048 0.000 2.857 103 T HA -0.112 4.238 4.350 -0.000 0.000 0.266 103 T C 1.512 176.145 174.700 -0.113 0.000 1.048 103 T CA 1.206 63.315 62.100 0.016 0.000 1.139 103 T CB -0.246 68.728 68.868 0.177 0.000 0.874 103 T HN 0.267 nan 8.240 nan 0.000 0.455 104 N N 1.117 119.749 118.700 -0.112 0.000 2.084 104 N HA -0.080 4.659 4.740 -0.000 0.000 0.190 104 N C 1.760 177.169 175.510 -0.167 0.000 1.030 104 N CA 1.381 54.266 53.050 -0.275 0.000 0.849 104 N CB -0.236 38.265 38.487 0.023 0.000 1.012 104 N HN 0.133 nan 8.380 nan 0.000 0.423 105 M N 0.383 119.938 119.600 -0.074 0.000 2.296 105 M HA -0.041 4.439 4.480 -0.000 0.000 0.265 105 M C 1.880 178.161 176.300 -0.032 0.000 1.064 105 M CA 0.885 56.160 55.300 -0.043 0.000 1.109 105 M CB -1.557 31.024 32.600 -0.030 0.000 1.396 105 M HN 0.412 nan 8.290 nan 0.000 0.430 106 N N 0.213 118.898 118.700 -0.027 0.000 2.120 106 N HA -0.123 4.617 4.740 -0.000 0.000 0.188 106 N C 1.589 177.153 175.510 0.090 0.000 1.024 106 N CA 1.043 54.099 53.050 0.009 0.000 0.852 106 N CB 0.377 38.895 38.487 0.051 0.000 1.003 106 N HN 0.074 nan 8.380 nan 0.000 0.424 107 V N 1.601 121.587 119.914 0.120 0.000 2.307 107 V HA -0.190 3.930 4.120 -0.000 0.000 0.245 107 V C 1.947 178.073 176.094 0.055 0.000 1.045 107 V CA 1.418 63.818 62.300 0.166 0.000 1.024 107 V CB -0.688 31.021 31.823 -0.189 0.000 0.651 107 V HN 0.433 nan 8.190 nan 0.000 0.449 108 N N 0.289 118.982 118.700 -0.011 0.000 2.120 108 N HA -0.174 4.566 4.740 -0.000 0.000 0.188 108 N C 1.834 177.338 175.510 -0.010 0.000 1.024 108 N CA 1.586 54.637 53.050 0.002 0.000 0.852 108 N CB -0.244 38.244 38.487 0.000 0.000 1.003 108 N HN 0.624 nan 8.380 nan 0.000 0.424 109 E N 0.299 120.490 120.200 -0.015 0.000 2.072 109 E HA -0.065 4.285 4.350 -0.000 0.000 0.191 109 E C 2.034 178.611 176.600 -0.039 0.000 0.985 109 E CA 0.705 57.090 56.400 -0.025 0.000 0.801 109 E CB 0.038 29.745 29.700 0.012 0.000 0.750 109 E HN 0.055 nan 8.360 nan 0.000 0.452 110 V N 1.559 121.442 119.914 -0.052 0.000 2.307 110 V HA -0.241 3.879 4.120 -0.000 0.000 0.245 110 V C 2.263 178.227 176.094 -0.217 0.000 1.045 110 V CA 1.486 63.698 62.300 -0.147 0.000 1.024 110 V CB -0.341 31.333 31.823 -0.248 0.000 0.651 110 V HN 0.259 nan 8.190 nan 0.000 0.449 111 I N 0.320 120.818 120.570 -0.121 0.000 2.226 111 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 111 I C 2.625 178.691 176.117 -0.085 0.000 1.100 111 I CA 1.457 62.685 61.300 -0.119 0.000 1.374 111 I CB -0.523 37.466 38.000 -0.018 0.000 1.057 111 I HN 0.302 nan 8.210 nan 0.000 0.413 112 A N 0.659 123.451 122.820 -0.047 0.000 1.898 112 A HA -0.194 4.125 4.320 -0.000 0.000 0.216 112 A C 2.107 179.672 177.584 -0.033 0.000 1.181 112 A CA 1.654 53.680 52.037 -0.019 0.000 0.620 112 A CB -0.576 18.411 19.000 -0.022 0.000 0.819 112 A HN 0.380 nan 8.150 nan 0.000 0.442 113 N N -0.444 118.216 118.700 -0.067 0.000 2.106 113 N HA -0.151 4.589 4.740 -0.000 0.000 0.188 113 N C 1.919 177.410 175.510 -0.032 0.000 1.029 113 N CA 1.501 54.503 53.050 -0.079 0.000 0.848 113 N CB -0.342 38.061 38.487 -0.140 0.000 1.007 113 N HN 0.432 nan 8.380 nan 0.000 0.423 114 R N 1.380 121.843 120.500 -0.061 0.000 2.096 114 R HA 0.082 4.422 4.340 -0.000 0.000 0.235 114 R C 1.843 178.135 176.300 -0.014 0.000 1.127 114 R CA 1.537 57.586 56.100 -0.085 0.000 0.968 114 R CB -0.829 29.162 30.300 -0.515 0.000 0.861 114 R HN 0.170 nan 8.270 nan 0.000 0.440 115 A N -0.515 122.292 122.820 -0.022 0.000 1.873 115 A HA -0.086 4.233 4.320 -0.000 0.000 0.215 115 A C 2.255 179.880 177.584 0.067 0.000 1.186 115 A CA 1.792 53.843 52.037 0.024 0.000 0.616 115 A CB -0.773 18.239 19.000 0.021 0.000 0.823 115 A HN 0.426 nan 8.150 nan 0.000 0.442 116 S N -0.575 115.170 115.700 0.075 0.000 2.370 116 S HA -0.212 4.258 4.470 -0.000 0.000 0.226 116 S C 1.979 176.617 174.600 0.062 0.000 1.033 116 S CA 1.561 59.831 58.200 0.117 0.000 1.011 116 S CB -0.317 62.937 63.200 0.091 0.000 0.852 116 S HN 0.774 nan 8.310 nan 0.000 0.457 117 E N 0.999 121.226 120.200 0.045 0.000 2.077 117 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 117 E C 1.908 178.544 176.600 0.060 0.000 0.989 117 E CA 1.082 57.513 56.400 0.052 0.000 0.800 117 E CB -0.238 29.529 29.700 0.111 0.000 0.746 117 E HN 0.507 nan 8.360 nan 0.000 0.452 118 I N 0.896 121.508 120.570 0.070 0.000 2.454 118 I HA -0.234 3.936 4.170 -0.000 0.000 0.254 118 I C 1.745 177.889 176.117 0.045 0.000 1.156 118 I CA 0.806 62.144 61.300 0.064 0.000 1.433 118 I CB -0.034 38.004 38.000 0.063 0.000 1.082 118 I HN 0.216 nan 8.210 nan 0.000 0.432 119 L N 0.626 121.878 121.223 0.048 0.000 2.653 119 L HA 0.241 4.581 4.340 -0.000 0.000 0.232 119 L C 1.349 178.194 176.870 -0.042 0.000 1.169 119 L CA 0.156 55.013 54.840 0.027 0.000 0.951 119 L CB -0.376 41.745 42.059 0.104 0.000 1.181 119 L HN 0.437 nan 8.230 nan 0.000 0.460 120 G N 0.069 108.853 108.800 -0.025 0.000 2.179 120 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.257 120 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.257 120 G C 0.235 175.085 174.900 -0.083 0.000 1.010 120 G CA 0.149 45.221 45.100 -0.048 0.000 0.736 120 G HN 0.234 nan 8.290 nan 0.000 0.513 121 K N 0.550 120.902 120.400 -0.081 0.000 2.118 121 K HA 0.543 4.863 4.320 -0.000 0.000 0.254 121 K C -2.142 174.427 176.600 -0.051 0.000 0.961 121 K CA -2.075 54.154 56.287 -0.096 0.000 0.876 121 K CB 1.919 34.356 32.500 -0.106 0.000 1.077 121 K HN 0.152 nan 8.250 nan 0.000 0.440 122 P HA 0.190 nan 4.420 nan 0.000 0.274 122 P C -0.159 177.095 177.300 -0.078 0.000 1.231 122 P CA -0.390 62.673 63.100 -0.062 0.000 0.790 122 P CB 0.671 32.338 31.700 -0.056 0.000 0.951 123 L N 1.107 122.252 121.223 -0.131 0.000 2.456 123 L HA 0.249 4.589 4.340 -0.000 0.000 0.272 123 L C 1.836 178.624 176.870 -0.135 0.000 1.189 123 L CA 0.941 55.668 54.840 -0.189 0.000 0.846 123 L CB -0.552 41.310 42.059 -0.328 0.000 1.111 123 L HN 0.852 nan 8.230 nan 0.000 0.475 124 G N 1.103 109.830 108.800 -0.122 0.000 2.199 124 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.254 124 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.254 124 G C 1.069 175.938 174.900 -0.051 0.000 0.982 124 G CA 0.705 45.752 45.100 -0.088 0.000 0.632 124 G HN 0.753 nan 8.290 nan 0.000 0.529 125 S N 0.071 115.753 115.700 -0.030 0.000 2.406 125 S HA 0.128 4.598 4.470 -0.000 0.000 0.228 125 S C 1.368 175.997 174.600 0.049 0.000 1.020 125 S CA 1.554 59.764 58.200 0.017 0.000 0.965 125 S CB -0.235 62.985 63.200 0.034 0.000 0.798 125 S HN 1.077 nan 8.310 nan 0.000 0.488 126 K N -0.765 119.653 120.400 0.030 0.000 3.230 126 K HA -0.242 4.078 4.320 -0.000 0.000 0.285 126 K C 0.350 177.041 176.600 0.152 0.000 1.196 126 K CA 0.773 57.074 56.287 0.023 0.000 0.838 126 K CB -2.215 30.247 32.500 -0.064 0.000 1.262 126 K HN 0.540 nan 8.250 nan 0.000 0.492 127 Y N 0.493 120.829 120.300 0.059 0.000 2.151 127 Y HA -0.161 4.389 4.550 -0.000 0.000 0.284 127 Y C 1.072 177.077 175.900 0.174 0.000 1.166 127 Y CA 1.925 60.081 58.100 0.092 0.000 1.163 127 Y CB 0.150 38.636 38.460 0.042 0.000 0.974 127 Y HN 0.272 nan 8.280 nan 0.000 0.511 128 A N 0.906 123.820 122.820 0.157 0.000 2.253 128 A HA 0.234 4.554 4.320 -0.000 0.000 0.316 128 A C -0.927 176.799 177.584 0.236 0.000 1.327 128 A CA -0.492 51.651 52.037 0.176 0.000 0.917 128 A CB -0.397 18.660 19.000 0.094 0.000 1.162 128 A HN 0.491 nan 8.150 nan 0.000 0.535 129 H N 4.162 123.380 119.070 0.246 0.000 2.580 129 H HA 0.213 4.769 4.556 -0.000 0.000 0.322 129 H C -1.953 173.360 175.328 -0.024 0.000 1.082 129 H CA -1.555 54.474 56.048 -0.031 0.000 1.383 129 H CB 1.711 31.301 29.762 -0.288 0.000 1.450 129 H HN 0.326 nan 8.280 nan 0.000 0.505 130 P HA -0.098 nan 4.420 nan 0.000 0.215 130 P C 0.576 177.934 177.300 0.097 0.000 1.153 130 P CA 1.608 64.686 63.100 -0.036 0.000 0.853 130 P CB 0.520 32.140 31.700 -0.134 0.000 0.788 131 N N -1.567 117.307 118.700 0.291 0.000 2.349 131 N HA -0.058 4.682 4.740 -0.000 0.000 0.180 131 N C 1.201 176.740 175.510 0.047 0.000 1.024 131 N CA 0.521 53.683 53.050 0.187 0.000 0.869 131 N CB -0.168 38.430 38.487 0.185 0.000 1.022 131 N HN 0.005 nan 8.380 nan 0.000 0.433 132 D N -0.236 120.110 120.400 -0.091 0.000 2.219 132 D HA -0.080 4.560 4.640 -0.000 0.000 0.205 132 D C 1.071 177.203 176.300 -0.281 0.000 0.970 132 D CA 1.345 55.114 54.000 -0.384 0.000 0.851 132 D CB 0.067 40.394 40.800 -0.788 0.000 0.943 132 D HN 0.522 nan 8.370 nan 0.000 0.488 133 H N -1.113 117.979 119.070 0.035 0.000 2.247 133 H HA 0.149 4.705 4.556 -0.000 0.000 0.267 133 H C 2.163 177.507 175.328 0.027 0.000 0.952 133 H CA -0.057 55.998 56.048 0.011 0.000 1.250 133 H CB 0.338 30.102 29.762 0.003 0.000 1.441 133 H HN -0.186 nan 8.280 nan 0.000 0.553 134 V N 1.392 121.413 119.914 0.179 0.000 2.490 134 V HA -0.199 3.921 4.120 -0.000 0.000 0.250 134 V C 1.346 177.502 176.094 0.104 0.000 1.061 134 V CA 1.939 64.311 62.300 0.120 0.000 1.064 134 V CB -0.372 31.503 31.823 0.087 0.000 0.670 134 V HN 0.390 nan 8.190 nan 0.000 0.461 135 N N -0.231 118.516 118.700 0.079 0.000 2.235 135 N HA 0.066 4.806 4.740 -0.000 0.000 0.209 135 N C 0.641 176.148 175.510 -0.005 0.000 1.122 135 N CA -0.295 52.788 53.050 0.056 0.000 0.845 135 N CB -0.123 38.393 38.487 0.048 0.000 1.004 135 N HN 0.288 nan 8.380 nan 0.000 0.499 136 R N 0.195 120.684 120.500 -0.018 0.000 2.486 136 R HA 0.191 4.531 4.340 -0.000 0.000 0.303 136 R C 1.116 177.237 176.300 -0.298 0.000 0.958 136 R CA 1.305 57.343 56.100 -0.105 0.000 1.077 136 R CB -0.609 29.663 30.300 -0.047 0.000 0.921 136 R HN 0.236 nan 8.270 nan 0.000 0.406 137 G N 2.602 111.213 108.800 -0.315 0.000 2.153 137 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.252 137 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.252 137 G C -0.343 174.301 174.900 -0.427 0.000 0.994 137 G CA 0.711 45.514 45.100 -0.495 0.000 0.698 137 G HN 0.628 nan 8.290 nan 0.000 0.521 138 Q N -0.824 118.861 119.800 -0.192 0.000 2.496 138 Q HA 0.784 5.124 4.340 -0.000 0.000 0.286 138 Q C -0.266 175.743 176.000 0.015 0.000 1.103 138 Q CA -0.345 55.447 55.803 -0.018 0.000 0.813 138 Q CB 2.232 31.024 28.738 0.090 0.000 1.444 138 Q HN 0.334 nan 8.270 nan 0.000 0.443 139 S N -0.915 114.820 115.700 0.059 0.000 2.632 139 S HA 0.328 4.798 4.470 -0.000 0.000 0.289 139 S C 0.402 175.066 174.600 0.106 0.000 1.115 139 S CA -0.122 58.113 58.200 0.058 0.000 0.889 139 S CB 1.434 64.657 63.200 0.038 0.000 1.116 139 S HN 0.713 nan 8.310 nan 0.000 0.486 140 S N 2.677 118.439 115.700 0.104 0.000 2.428 140 S HA -0.076 4.394 4.470 -0.000 0.000 0.230 140 S C 1.294 175.992 174.600 0.163 0.000 1.014 140 S CA 0.908 59.207 58.200 0.164 0.000 0.957 140 S CB -0.693 62.568 63.200 0.101 0.000 0.784 140 S HN 0.715 nan 8.310 nan 0.000 0.499 141 N N 3.164 121.923 118.700 0.098 0.000 2.149 141 N HA -0.110 4.630 4.740 -0.000 0.000 0.188 141 N C 1.407 176.974 175.510 0.096 0.000 1.019 141 N CA 1.772 54.875 53.050 0.088 0.000 0.857 141 N CB -0.469 38.052 38.487 0.056 0.000 0.997 141 N HN 0.839 nan 8.380 nan 0.000 0.426 142 D N -0.842 119.603 120.400 0.075 0.000 2.338 142 D HA -0.012 4.627 4.640 -0.000 0.000 0.208 142 D C 1.607 177.920 176.300 0.022 0.000 0.997 142 D CA 1.101 55.124 54.000 0.039 0.000 0.880 142 D CB -0.804 40.008 40.800 0.021 0.000 0.980 142 D HN 0.297 nan 8.370 nan 0.000 0.509 143 T N -1.920 112.681 114.554 0.078 0.000 2.896 143 T HA -0.054 4.295 4.350 -0.000 0.000 0.263 143 T C 1.935 176.543 174.700 -0.152 0.000 1.050 143 T CA 0.351 62.459 62.100 0.014 0.000 1.140 143 T CB -0.962 68.030 68.868 0.206 0.000 0.877 143 T HN 0.063 nan 8.240 nan 0.000 0.457 144 F N 4.215 124.138 119.950 -0.045 0.000 2.102 144 F HA 0.065 4.592 4.527 0.000 0.000 0.298 144 F C -0.680 174.986 175.800 -0.222 0.000 1.105 144 F CA 0.897 58.841 58.000 -0.092 0.000 1.239 144 F CB -0.715 38.325 39.000 0.066 0.000 0.991 144 F HN 0.136 nan 8.300 nan 0.000 0.474 145 P HA -0.093 nan 4.420 nan 0.000 0.221 145 P C 1.449 178.500 177.300 -0.415 0.000 1.150 145 P CA 1.690 64.626 63.100 -0.274 0.000 0.800 145 P CB -0.250 31.323 31.700 -0.212 0.000 0.787 146 T N 0.405 114.750 114.554 -0.349 0.000 2.737 146 T HA -0.052 4.298 4.350 -0.000 0.000 0.265 146 T C 2.096 176.559 174.700 -0.395 0.000 1.038 146 T CA 1.752 63.647 62.100 -0.341 0.000 1.144 146 T CB -0.803 67.898 68.868 -0.278 0.000 0.866 146 T HN 0.064 nan 8.240 nan 0.000 0.434 147 A N 2.397 124.870 122.820 -0.577 0.000 1.933 147 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 147 A C 2.378 179.676 177.584 -0.476 0.000 1.175 147 A CA 1.988 53.629 52.037 -0.661 0.000 0.628 147 A CB -0.756 17.509 19.000 -1.225 0.000 0.814 147 A HN 0.706 nan 8.150 nan 0.000 0.444 148 M N -3.071 116.239 119.600 -0.482 0.000 2.254 148 M HA -0.052 4.428 4.480 -0.000 0.000 0.265 148 M C 1.942 178.245 176.300 0.006 0.000 1.066 148 M CA 1.626 56.764 55.300 -0.270 0.000 1.123 148 M CB -0.580 31.859 32.600 -0.268 0.000 1.388 148 M HN 0.210 nan 8.290 nan 0.000 0.425 149 Y N 1.529 121.719 120.300 -0.183 0.000 2.200 149 Y HA -0.073 4.477 4.550 -0.000 0.000 0.290 149 Y C 2.712 178.613 175.900 0.001 0.000 1.137 149 Y CA 0.938 59.010 58.100 -0.047 0.000 1.163 149 Y CB -1.003 37.465 38.460 0.014 0.000 0.988 149 Y HN 0.053 nan 8.280 nan 0.000 0.518 150 V N -0.300 119.617 119.914 0.005 0.000 2.343 150 V HA -0.316 3.804 4.120 -0.000 0.000 0.247 150 V C 2.554 178.653 176.094 0.009 0.000 1.051 150 V CA 1.669 63.918 62.300 -0.084 0.000 1.036 150 V CB -1.424 30.170 31.823 -0.382 0.000 0.654 150 V HN 0.408 nan 8.190 nan 0.000 0.451 151 A N -0.196 122.584 122.820 -0.067 0.000 1.883 151 A HA -0.177 4.142 4.320 -0.000 0.000 0.217 151 A C 2.393 179.962 177.584 -0.025 0.000 1.186 151 A CA 2.256 54.257 52.037 -0.060 0.000 0.624 151 A CB -0.729 18.206 19.000 -0.109 0.000 0.822 151 A HN 0.340 nan 8.150 nan 0.000 0.444 152 V N -0.252 119.650 119.914 -0.021 0.000 2.358 152 V HA -0.209 3.911 4.120 -0.000 0.000 0.246 152 V C 3.057 179.144 176.094 -0.011 0.000 1.047 152 V CA 1.847 64.122 62.300 -0.041 0.000 1.035 152 V CB -1.251 30.529 31.823 -0.071 0.000 0.658 152 V HN 0.626 nan 8.190 nan 0.000 0.452 153 A N -0.117 122.754 122.820 0.084 0.000 1.883 153 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 153 A C 2.222 179.922 177.584 0.193 0.000 1.186 153 A CA 1.892 54.039 52.037 0.183 0.000 0.624 153 A CB -0.581 18.651 19.000 0.388 0.000 0.822 153 A HN 0.496 nan 8.150 nan 0.000 0.444 154 L N -0.933 120.380 121.223 0.150 0.000 2.083 154 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 154 L C 3.075 179.966 176.870 0.035 0.000 1.083 154 L CA 1.020 55.923 54.840 0.105 0.000 0.752 154 L CB -0.543 41.554 42.059 0.063 0.000 0.899 154 L HN 0.456 nan 8.230 nan 0.000 0.433 155 A N 0.010 122.815 122.820 -0.025 0.000 1.969 155 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 155 A C 2.252 179.727 177.584 -0.182 0.000 1.169 155 A CA 1.179 53.167 52.037 -0.081 0.000 0.635 155 A CB -0.544 18.405 19.000 -0.085 0.000 0.810 155 A HN 0.341 nan 8.150 nan 0.000 0.445 156 L N -1.411 119.642 121.223 -0.282 0.000 2.017 156 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 156 L C 2.678 178.973 176.870 -0.958 0.000 1.073 156 L CA 1.445 55.859 54.840 -0.709 0.000 0.745 156 L CB -0.714 40.853 42.059 -0.820 0.000 0.894 156 L HN 0.487 nan 8.230 nan 0.000 0.432 157 H N -1.107 117.683 119.070 -0.467 0.000 2.395 157 H HA -0.158 4.398 4.556 -0.000 0.000 0.299 157 H C 2.208 177.490 175.328 -0.076 0.000 1.070 157 H CA 1.585 57.537 56.048 -0.159 0.000 1.356 157 H CB 0.255 30.024 29.762 0.013 0.000 1.401 157 H HN 0.285 nan 8.280 nan 0.000 0.524 158 Q N 0.865 120.679 119.800 0.024 0.000 2.137 158 Q HA -0.024 4.316 4.340 -0.000 0.000 0.198 158 Q C 1.940 177.929 176.000 -0.018 0.000 0.960 158 Q CA 1.218 57.030 55.803 0.014 0.000 0.847 158 Q CB 0.373 29.115 28.738 0.006 0.000 0.915 158 Q HN 0.306 nan 8.270 nan 0.000 0.448 159 R N -1.567 118.891 120.500 -0.069 0.000 2.197 159 R HA 0.161 4.501 4.340 -0.000 0.000 0.188 159 R C 1.988 178.249 176.300 -0.066 0.000 1.015 159 R CA 0.416 56.481 56.100 -0.058 0.000 1.132 159 R CB -0.550 29.716 30.300 -0.058 0.000 1.134 159 R HN 0.186 nan 8.270 nan 0.000 0.560 160 L N 0.879 122.019 121.223 -0.138 0.000 2.005 160 L HA -0.086 4.254 4.340 -0.000 0.000 0.207 160 L C 2.064 178.961 176.870 0.045 0.000 1.072 160 L CA 1.750 56.538 54.840 -0.087 0.000 0.744 160 L CB -0.636 41.329 42.059 -0.156 0.000 0.895 160 L HN 0.170 nan 8.230 nan 0.000 0.433 161 Y N -0.336 119.921 120.300 -0.072 0.000 2.128 161 Y HA -0.230 4.320 4.550 -0.000 0.000 0.284 161 Y C -0.031 175.845 175.900 -0.039 0.000 1.154 161 Y CA 0.865 58.921 58.100 -0.075 0.000 1.149 161 Y CB -1.796 36.586 38.460 -0.130 0.000 0.976 161 Y HN 0.305 nan 8.280 nan 0.000 0.505 162 P HA -0.192 nan 4.420 nan 0.000 0.216 162 P C 1.323 178.649 177.300 0.043 0.000 1.150 162 P CA 2.159 65.302 63.100 0.072 0.000 0.837 162 P CB -0.103 31.626 31.700 0.049 0.000 0.786 163 A N -0.671 122.171 122.820 0.037 0.000 1.873 163 A HA -0.141 4.179 4.320 -0.000 0.000 0.215 163 A C 2.313 179.911 177.584 0.024 0.000 1.186 163 A CA 1.843 53.892 52.037 0.020 0.000 0.616 163 A CB -1.663 17.346 19.000 0.016 0.000 0.823 163 A HN 0.015 nan 8.150 nan 0.000 0.442 164 V N 0.139 120.082 119.914 0.047 0.000 2.358 164 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 164 V C 2.355 178.468 176.094 0.031 0.000 1.047 164 V CA 2.225 64.552 62.300 0.046 0.000 1.035 164 V CB -0.932 30.932 31.823 0.069 0.000 0.658 164 V HN 0.626 nan 8.190 nan 0.000 0.452 165 E N 0.425 120.644 120.200 0.032 0.000 2.110 165 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 165 E C 2.321 178.922 176.600 0.001 0.000 0.988 165 E CA 1.182 57.591 56.400 0.014 0.000 0.804 165 E CB -0.457 29.252 29.700 0.015 0.000 0.745 165 E HN 0.655 nan 8.360 nan 0.000 0.458 166 G N 1.252 110.048 108.800 -0.007 0.000 2.421 166 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.216 166 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.216 166 G C 1.523 176.381 174.900 -0.071 0.000 1.171 166 G CA 0.450 45.531 45.100 -0.032 0.000 0.775 166 G HN 0.152 nan 8.290 nan 0.000 0.543 167 L N 0.782 121.954 121.223 -0.085 0.000 2.093 167 L HA 0.139 4.479 4.340 -0.000 0.000 0.208 167 L C 2.628 179.390 176.870 -0.179 0.000 1.085 167 L CA 1.157 55.875 54.840 -0.203 0.000 0.755 167 L CB -0.365 41.602 42.059 -0.154 0.000 0.904 167 L HN 0.261 nan 8.230 nan 0.000 0.435 168 I N -0.902 119.660 120.570 -0.013 0.000 2.226 168 I HA -0.325 3.845 4.170 -0.000 0.000 0.245 168 I C 2.642 178.801 176.117 0.069 0.000 1.100 168 I CA 1.170 62.524 61.300 0.089 0.000 1.374 168 I CB -0.246 37.800 38.000 0.076 0.000 1.057 168 I HN 0.225 nan 8.210 nan 0.000 0.413 169 R N 0.116 120.622 120.500 0.010 0.000 2.081 169 R HA -0.140 4.200 4.340 -0.000 0.000 0.235 169 R C 2.357 178.656 176.300 -0.001 0.000 1.131 169 R CA 2.062 58.164 56.100 0.004 0.000 0.960 169 R CB -0.442 29.849 30.300 -0.016 0.000 0.856 169 R HN 0.289 nan 8.270 nan 0.000 0.436 170 T N 0.098 114.619 114.554 -0.054 0.000 2.708 170 T HA -0.120 4.230 4.350 -0.000 0.000 0.266 170 T C 1.514 176.261 174.700 0.078 0.000 1.037 170 T CA 1.433 63.495 62.100 -0.065 0.000 1.146 170 T CB -0.300 68.449 68.868 -0.199 0.000 0.865 170 T HN 0.188 nan 8.240 nan 0.000 0.435 171 F N 1.260 121.264 119.950 0.091 0.000 2.171 171 F HA -0.138 4.388 4.527 -0.000 0.000 0.300 171 F C 2.894 178.719 175.800 0.042 0.000 1.090 171 F CA 0.555 58.633 58.000 0.129 0.000 1.293 171 F CB -0.509 38.630 39.000 0.231 0.000 1.013 171 F HN 0.135 nan 8.300 nan 0.000 0.486 172 T N -0.067 114.613 114.554 0.211 0.000 2.746 172 T HA -0.184 4.165 4.350 -0.000 0.000 0.267 172 T C 2.168 176.880 174.700 0.021 0.000 1.039 172 T CA 1.198 63.352 62.100 0.090 0.000 1.142 172 T CB -0.441 68.463 68.868 0.060 0.000 0.866 172 T HN 0.322 nan 8.240 nan 0.000 0.444 173 A N 1.713 124.537 122.820 0.006 0.000 1.898 173 A HA -0.079 4.241 4.320 -0.000 0.000 0.216 173 A C 2.313 179.808 177.584 -0.149 0.000 1.181 173 A CA 1.138 53.139 52.037 -0.060 0.000 0.620 173 A CB -0.266 18.702 19.000 -0.054 0.000 0.819 173 A HN 0.211 nan 8.150 nan 0.000 0.442 174 K N -0.034 120.297 120.400 -0.116 0.000 2.097 174 K HA -0.025 4.294 4.320 -0.000 0.000 0.205 174 K C 2.258 178.639 176.600 -0.364 0.000 1.050 174 K CA 1.255 57.356 56.287 -0.311 0.000 0.938 174 K CB -0.711 31.810 32.500 0.035 0.000 0.718 174 K HN 0.444 nan 8.250 nan 0.000 0.442 175 A N 1.677 124.425 122.820 -0.120 0.000 1.902 175 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 175 A C 2.186 179.703 177.584 -0.112 0.000 1.181 175 A CA 1.455 53.437 52.037 -0.092 0.000 0.623 175 A CB -0.425 18.538 19.000 -0.062 0.000 0.818 175 A HN 0.395 nan 8.150 nan 0.000 0.443 176 Q N -0.661 119.063 119.800 -0.127 0.000 2.079 176 Q HA -0.046 4.294 4.340 -0.000 0.000 0.200 176 Q C 2.394 178.308 176.000 -0.142 0.000 0.974 176 Q CA 1.305 57.045 55.803 -0.105 0.000 0.840 176 Q CB -0.388 28.298 28.738 -0.086 0.000 0.898 176 Q HN 0.662 nan 8.270 nan 0.000 0.430 177 A N 0.376 123.020 122.820 -0.293 0.000 2.019 177 A HA -0.116 4.204 4.320 -0.000 0.000 0.219 177 A C 1.001 178.480 177.584 -0.176 0.000 1.164 177 A CA 1.081 52.907 52.037 -0.352 0.000 0.644 177 A CB -0.191 18.421 19.000 -0.646 0.000 0.805 177 A HN 0.324 nan 8.150 nan 0.000 0.449 178 F N -0.810 119.132 119.950 -0.013 0.000 2.708 178 F HA 0.231 4.758 4.527 -0.000 0.000 0.300 178 F C 1.022 176.799 175.800 -0.038 0.000 1.118 178 F CA -1.010 56.976 58.000 -0.024 0.000 1.307 178 F CB -0.428 38.555 39.000 -0.029 0.000 0.986 178 F HN 0.188 nan 8.300 nan 0.000 0.522 179 D N -0.067 120.385 120.400 0.087 0.000 2.371 179 D HA -0.078 4.562 4.640 -0.000 0.000 0.221 179 D C 1.665 177.984 176.300 0.031 0.000 0.986 179 D CA 0.965 54.985 54.000 0.033 0.000 0.899 179 D CB 0.316 41.114 40.800 -0.004 0.000 0.902 179 D HN 0.085 nan 8.370 nan 0.000 0.530 180 Q N -0.390 119.442 119.800 0.053 0.000 2.247 180 Q HA 0.224 4.563 4.340 -0.000 0.000 0.211 180 Q C 0.118 176.138 176.000 0.033 0.000 0.861 180 Q CA -0.081 55.743 55.803 0.035 0.000 0.949 180 Q CB 1.140 29.900 28.738 0.035 0.000 1.115 180 Q HN 0.398 nan 8.270 nan 0.000 0.507 181 I N 1.875 122.472 120.570 0.045 0.000 2.291 181 I HA 0.131 4.301 4.170 -0.000 0.000 0.292 181 I C -0.126 175.992 176.117 0.001 0.000 1.064 181 I CA -0.604 60.707 61.300 0.018 0.000 1.269 181 I CB 1.023 39.025 38.000 0.003 0.000 1.418 181 I HN -0.286 nan 8.210 nan 0.000 0.485 182 V N 7.874 127.787 119.914 -0.002 0.000 2.614 182 V HA 0.282 4.402 4.120 -0.000 0.000 0.291 182 V C 0.340 176.433 176.094 -0.001 0.000 1.049 182 V CA -0.178 62.119 62.300 -0.005 0.000 1.038 182 V CB 0.926 32.746 31.823 -0.004 0.000 0.980 182 V HN 0.806 nan 8.190 nan 0.000 0.481 183 K N 2.585 122.986 120.400 0.002 0.000 2.430 183 K HA 0.755 5.075 4.320 -0.000 0.000 0.268 183 K C -1.647 174.970 176.600 0.029 0.000 1.043 183 K CA -0.996 55.304 56.287 0.022 0.000 0.899 183 K CB 1.897 34.408 32.500 0.019 0.000 1.472 183 K HN 0.180 nan 8.250 nan 0.000 0.451 184 V N 1.434 121.384 119.914 0.059 0.000 2.488 184 V HA 0.321 4.441 4.120 -0.000 0.000 0.277 184 V C 0.693 176.797 176.094 0.017 0.000 1.046 184 V CA 0.033 62.357 62.300 0.040 0.000 0.986 184 V CB 0.841 32.697 31.823 0.055 0.000 0.989 184 V HN 0.838 nan 8.190 nan 0.000 0.475 185 G N 4.941 113.739 108.800 -0.002 0.000 2.537 185 G HA2 0.598 4.558 3.960 -0.000 0.000 0.273 185 G HA3 0.598 4.558 3.960 -0.000 0.000 0.273 185 G C -0.408 174.483 174.900 -0.016 0.000 1.189 185 G CA -0.674 44.418 45.100 -0.013 0.000 0.881 185 G HN 0.677 nan 8.290 nan 0.000 0.535 186 R N -0.240 120.247 120.500 -0.021 0.000 2.574 186 R HA 0.542 4.882 4.340 -0.000 0.000 0.288 186 R C -0.932 175.348 176.300 -0.034 0.000 1.004 186 R CA -0.670 55.412 56.100 -0.029 0.000 0.895 186 R CB 2.255 32.528 30.300 -0.045 0.000 1.191 186 R HN 0.709 nan 8.270 nan 0.000 0.444 187 T N -1.168 113.380 114.554 -0.011 0.000 2.881 187 T HA 0.297 4.647 4.350 -0.000 0.000 0.290 187 T C 0.302 175.037 174.700 0.058 0.000 1.000 187 T CA -0.741 61.340 62.100 -0.031 0.000 0.978 187 T CB 1.052 69.937 68.868 0.028 0.000 0.997 187 T HN 0.862 nan 8.240 nan 0.000 0.443 188 H N 1.869 120.903 119.070 -0.060 0.000 3.211 188 H HA -0.162 4.394 4.556 -0.000 0.000 0.240 188 H C 1.010 176.282 175.328 -0.094 0.000 1.148 188 H CA 0.928 56.935 56.048 -0.068 0.000 1.160 188 H CB -1.435 28.294 29.762 -0.054 0.000 1.232 188 H HN 0.876 nan 8.280 nan 0.000 0.321 189 L N -3.790 117.413 121.223 -0.035 0.000 4.892 189 L HA -0.235 4.105 4.340 -0.000 0.000 0.403 189 L C 0.314 177.139 176.870 -0.075 0.000 0.913 189 L CA 0.955 55.734 54.840 -0.102 0.000 1.653 189 L CB -1.020 40.947 42.059 -0.153 0.000 1.780 189 L HN 0.082 nan 8.230 nan 0.000 0.597 190 M N 0.320 119.908 119.600 -0.019 0.000 2.409 190 M HA 0.350 4.830 4.480 -0.000 0.000 0.329 190 M C 0.266 176.546 176.300 -0.033 0.000 1.180 190 M CA -0.314 54.968 55.300 -0.030 0.000 1.053 190 M CB 0.377 32.969 32.600 -0.013 0.000 1.586 190 M HN -0.121 nan 8.290 nan 0.000 0.461 191 D N 1.710 122.079 120.400 -0.052 0.000 2.531 191 D HA 0.343 4.982 4.640 -0.000 0.000 0.239 191 D C -0.026 176.262 176.300 -0.020 0.000 1.144 191 D CA 0.452 54.423 54.000 -0.047 0.000 0.869 191 D CB 0.441 41.209 40.800 -0.052 0.000 1.160 191 D HN 0.662 nan 8.370 nan 0.000 0.484 192 A N 1.960 124.773 122.820 -0.013 0.000 2.793 192 A HA 0.726 5.046 4.320 -0.000 0.000 0.236 192 A C -0.139 177.442 177.584 -0.006 0.000 1.242 192 A CA -0.559 51.477 52.037 -0.002 0.000 0.885 192 A CB 0.323 19.325 19.000 0.003 0.000 1.436 192 A HN 0.449 nan 8.150 nan 0.000 0.483 193 V N -2.026 117.884 119.914 -0.007 0.000 3.051 193 V HA 0.467 4.587 4.120 -0.000 0.000 0.306 193 V C -2.673 173.412 176.094 -0.015 0.000 1.083 193 V CA -1.613 60.680 62.300 -0.012 0.000 1.104 193 V CB -0.258 31.555 31.823 -0.017 0.000 1.027 193 V HN 0.602 nan 8.190 nan 0.000 0.483 194 P HA 0.414 nan 4.420 nan 0.000 0.268 194 P C -0.268 177.015 177.300 -0.028 0.000 1.208 194 P CA 0.205 63.296 63.100 -0.015 0.000 0.777 194 P CB 0.338 32.029 31.700 -0.015 0.000 0.875 195 I N -2.592 117.962 120.570 -0.028 0.000 3.334 195 I HA 0.696 4.866 4.170 -0.000 0.000 0.316 195 I C -0.816 175.280 176.117 -0.036 0.000 1.251 195 I CA -1.050 60.225 61.300 -0.042 0.000 0.929 195 I CB 2.242 40.211 38.000 -0.051 0.000 1.317 195 I HN 0.290 nan 8.210 nan 0.000 0.479 196 T N -0.439 114.088 114.554 -0.045 0.000 2.940 196 T HA 0.428 4.778 4.350 -0.000 0.000 0.288 196 T C 0.499 175.168 174.700 -0.051 0.000 1.033 196 T CA -0.689 61.391 62.100 -0.034 0.000 1.033 196 T CB 1.958 70.811 68.868 -0.024 0.000 1.079 196 T HN 0.737 nan 8.240 nan 0.000 0.496 197 L N 2.142 123.347 121.223 -0.030 0.000 2.201 197 L HA 0.237 4.576 4.340 -0.000 0.000 0.212 197 L C 2.382 179.216 176.870 -0.060 0.000 1.105 197 L CA 2.281 57.092 54.840 -0.048 0.000 0.775 197 L CB -1.217 40.829 42.059 -0.020 0.000 0.913 197 L HN 0.989 nan 8.230 nan 0.000 0.440 198 G N -1.413 107.384 108.800 -0.006 0.000 2.408 198 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.217 198 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.217 198 G C 1.432 176.261 174.900 -0.119 0.000 1.150 198 G CA 0.667 45.746 45.100 -0.036 0.000 0.776 198 G HN 0.531 nan 8.290 nan 0.000 0.542 199 Q N -0.251 119.479 119.800 -0.116 0.000 2.119 199 Q HA -0.038 4.302 4.340 -0.000 0.000 0.201 199 Q C 2.359 178.225 176.000 -0.224 0.000 0.972 199 Q CA 1.254 56.976 55.803 -0.136 0.000 0.847 199 Q CB -0.099 28.578 28.738 -0.101 0.000 0.903 199 Q HN 0.673 nan 8.270 nan 0.000 0.433 200 E N 1.021 121.051 120.200 -0.284 0.000 2.031 200 E HA -0.184 4.165 4.350 -0.000 0.000 0.193 200 E C 1.889 177.935 176.600 -0.925 0.000 0.994 200 E CA 0.947 57.074 56.400 -0.455 0.000 0.800 200 E CB -0.022 29.454 29.700 -0.372 0.000 0.752 200 E HN 0.305 nan 8.360 nan 0.000 0.447 201 I N 0.625 120.629 120.570 -0.942 0.000 2.361 201 I HA -0.153 4.017 4.170 -0.000 0.000 0.251 201 I C 2.465 178.208 176.117 -0.623 0.000 1.133 201 I CA 0.992 61.569 61.300 -1.205 0.000 1.413 201 I CB -0.457 37.198 38.000 -0.576 0.000 1.073 201 I HN 0.271 nan 8.210 nan 0.000 0.424 202 G N 0.655 109.244 108.800 -0.351 0.000 2.432 202 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.219 202 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.219 202 G C 1.806 176.632 174.900 -0.122 0.000 1.135 202 G CA 1.048 46.054 45.100 -0.156 0.000 0.767 202 G HN 0.517 nan 8.290 nan 0.000 0.550 203 S N -0.336 115.239 115.700 -0.209 0.000 2.402 203 S HA -0.125 4.345 4.470 -0.000 0.000 0.229 203 S C 2.030 176.667 174.600 0.063 0.000 1.021 203 S CA 1.225 59.376 58.200 -0.083 0.000 0.974 203 S CB -0.465 62.677 63.200 -0.098 0.000 0.800 203 S HN 0.478 nan 8.310 nan 0.000 0.484 204 W N 2.178 123.412 121.300 -0.111 0.000 2.379 204 W HA 0.265 4.924 4.660 -0.000 0.000 0.307 204 W C 3.093 179.631 176.519 0.031 0.000 1.200 204 W CA 0.040 57.308 57.345 -0.128 0.000 1.297 204 W CB -1.575 27.593 29.460 -0.488 0.000 1.140 204 W HN 0.471 nan 8.180 nan 0.000 0.507 205 A N 0.697 123.692 122.820 0.292 0.000 1.908 205 A HA -0.051 4.269 4.320 -0.000 0.000 0.218 205 A C 2.267 179.961 177.584 0.184 0.000 1.181 205 A CA 2.924 55.147 52.037 0.310 0.000 0.627 205 A CB -1.133 18.014 19.000 0.245 0.000 0.818 205 A HN 0.146 nan 8.150 nan 0.000 0.445 206 A N -0.920 121.972 122.820 0.120 0.000 1.902 206 A HA -0.216 4.103 4.320 -0.000 0.000 0.217 206 A C 2.130 179.765 177.584 0.084 0.000 1.181 206 A CA 1.643 53.726 52.037 0.078 0.000 0.623 206 A CB -0.575 18.451 19.000 0.045 0.000 0.818 206 A HN 0.647 nan 8.150 nan 0.000 0.443 207 Q N -0.563 119.305 119.800 0.112 0.000 2.124 207 Q HA -0.116 4.224 4.340 -0.000 0.000 0.202 207 Q C 2.073 178.129 176.000 0.093 0.000 0.977 207 Q CA 1.434 57.297 55.803 0.099 0.000 0.850 207 Q CB -0.299 28.512 28.738 0.121 0.000 0.901 207 Q HN 0.705 nan 8.270 nan 0.000 0.429 208 L N 0.276 121.577 121.223 0.130 0.000 2.093 208 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 208 L C 2.273 179.183 176.870 0.066 0.000 1.085 208 L CA 1.079 55.986 54.840 0.111 0.000 0.755 208 L CB -0.304 41.855 42.059 0.167 0.000 0.904 208 L HN 0.131 nan 8.230 nan 0.000 0.435 209 K N -0.466 119.973 120.400 0.065 0.000 2.057 209 K HA -0.121 4.199 4.320 -0.000 0.000 0.207 209 K C 2.121 178.725 176.600 0.007 0.000 1.049 209 K CA 1.770 58.073 56.287 0.026 0.000 0.931 209 K CB -0.255 32.263 32.500 0.030 0.000 0.714 209 K HN 0.225 nan 8.250 nan 0.000 0.440 210 T N 0.655 115.220 114.554 0.019 0.000 2.708 210 T HA -0.143 4.206 4.350 -0.000 0.000 0.266 210 T C 2.114 176.814 174.700 -0.001 0.000 1.037 210 T CA 2.046 64.150 62.100 0.008 0.000 1.146 210 T CB -0.415 68.464 68.868 0.017 0.000 0.865 210 T HN 0.505 nan 8.240 nan 0.000 0.435 211 T N 0.937 115.498 114.554 0.011 0.000 2.857 211 T HA 0.034 4.384 4.350 -0.000 0.000 0.266 211 T C 1.950 176.644 174.700 -0.010 0.000 1.048 211 T CA 0.640 62.742 62.100 0.003 0.000 1.139 211 T CB -0.569 68.309 68.868 0.017 0.000 0.874 211 T HN 0.156 nan 8.240 nan 0.000 0.455 212 L N 1.808 123.023 121.223 -0.014 0.000 2.093 212 L HA 0.284 4.624 4.340 -0.000 0.000 0.208 212 L C 2.803 179.609 176.870 -0.106 0.000 1.085 212 L CA 1.572 56.383 54.840 -0.049 0.000 0.755 212 L CB -1.187 40.834 42.059 -0.063 0.000 0.904 212 L HN 0.348 nan 8.230 nan 0.000 0.435 213 A N -0.461 122.308 122.820 -0.083 0.000 1.902 213 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 213 A C 2.449 179.988 177.584 -0.076 0.000 1.181 213 A CA 1.782 53.764 52.037 -0.091 0.000 0.623 213 A CB -1.108 17.857 19.000 -0.058 0.000 0.818 213 A HN 0.557 nan 8.150 nan 0.000 0.443 214 A N -0.669 122.120 122.820 -0.051 0.000 1.930 214 A HA 0.047 4.367 4.320 -0.000 0.000 0.217 214 A C 2.205 179.763 177.584 -0.044 0.000 1.175 214 A CA 1.641 53.652 52.037 -0.043 0.000 0.627 214 A CB -0.830 18.151 19.000 -0.031 0.000 0.815 214 A HN 0.372 nan 8.150 nan 0.000 0.443 215 V N 0.228 120.123 119.914 -0.032 0.000 2.343 215 V HA -0.269 3.850 4.120 -0.000 0.000 0.247 215 V C 2.392 178.488 176.094 0.004 0.000 1.051 215 V CA 2.341 64.643 62.300 0.003 0.000 1.036 215 V CB -0.644 31.225 31.823 0.077 0.000 0.654 215 V HN 0.547 nan 8.190 nan 0.000 0.451 216 K N -0.340 120.018 120.400 -0.071 0.000 2.211 216 K HA -0.201 4.119 4.320 -0.000 0.000 0.203 216 K C 2.165 178.721 176.600 -0.073 0.000 1.050 216 K CA 1.339 57.565 56.287 -0.101 0.000 0.945 216 K CB -0.066 32.274 32.500 -0.267 0.000 0.732 216 K HN 0.360 nan 8.250 nan 0.000 0.451 217 E N 0.695 120.851 120.200 -0.074 0.000 2.072 217 E HA -0.066 4.284 4.350 -0.000 0.000 0.190 217 E C 1.808 178.349 176.600 -0.098 0.000 0.982 217 E CA 1.103 57.458 56.400 -0.074 0.000 0.803 217 E CB 0.105 29.771 29.700 -0.057 0.000 0.755 217 E HN 0.050 nan 8.360 nan 0.000 0.453 218 M N 0.561 120.108 119.600 -0.087 0.000 2.296 218 M HA -0.095 4.385 4.480 -0.000 0.000 0.265 218 M C 2.079 178.282 176.300 -0.162 0.000 1.064 218 M CA 1.288 56.525 55.300 -0.104 0.000 1.109 218 M CB -0.895 31.658 32.600 -0.079 0.000 1.396 218 M HN 0.285 nan 8.290 nan 0.000 0.430 219 E N 1.037 121.145 120.200 -0.154 0.000 2.171 219 E HA -0.230 4.119 4.350 -0.000 0.000 0.197 219 E C 1.648 177.917 176.600 -0.552 0.000 0.997 219 E CA 1.292 57.561 56.400 -0.218 0.000 0.810 219 E CB 0.071 29.739 29.700 -0.052 0.000 0.738 219 E HN 0.500 nan 8.360 nan 0.000 0.467 220 K N -0.434 119.613 120.400 -0.587 0.000 2.211 220 K HA -0.111 4.209 4.320 -0.000 0.000 0.204 220 K C 2.077 178.315 176.600 -0.603 0.000 1.047 220 K CA 0.943 56.685 56.287 -0.908 0.000 0.935 220 K CB -0.209 32.078 32.500 -0.354 0.000 0.728 220 K HN 0.215 nan 8.250 nan 0.000 0.452 221 G N 1.209 109.814 108.800 -0.326 0.000 2.443 221 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.219 221 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.219 221 G C 1.342 176.189 174.900 -0.088 0.000 1.131 221 G CA 0.283 45.297 45.100 -0.143 0.000 0.775 221 G HN 0.131 nan 8.290 nan 0.000 0.547 222 L N -0.620 120.467 121.223 -0.227 0.000 2.465 222 L HA 0.066 4.405 4.340 -0.000 0.000 0.224 222 L C 2.178 179.291 176.870 0.406 0.000 1.145 222 L CA 0.298 55.088 54.840 -0.083 0.000 0.834 222 L CB -0.346 41.615 42.059 -0.164 0.000 0.944 222 L HN 0.327 nan 8.230 nan 0.000 0.451 223 Y N -0.480 119.914 120.300 0.157 0.000 2.509 223 Y HA -0.029 4.521 4.550 -0.000 0.000 0.293 223 Y C 0.802 176.877 175.900 0.292 0.000 1.133 223 Y CA -0.472 57.707 58.100 0.131 0.000 1.283 223 Y CB 0.007 38.412 38.460 -0.092 0.000 1.001 223 Y HN 0.247 nan 8.280 nan 0.000 0.555 224 N N 1.886 120.828 118.700 0.403 0.000 2.406 224 N HA 0.242 4.982 4.740 -0.000 0.000 0.251 224 N C -0.833 174.850 175.510 0.289 0.000 1.069 224 N CA 0.203 53.429 53.050 0.294 0.000 0.947 224 N CB 1.104 39.720 38.487 0.216 0.000 1.111 224 N HN 0.174 nan 8.380 nan 0.000 0.497 225 L N 0.652 121.984 121.223 0.182 0.000 2.344 225 L HA 0.481 4.821 4.340 -0.000 0.000 0.272 225 L C 1.443 178.289 176.870 -0.040 0.000 1.035 225 L CA -0.691 54.169 54.840 0.033 0.000 0.807 225 L CB 1.150 43.203 42.059 -0.010 0.000 1.237 225 L HN 0.405 nan 8.230 nan 0.000 0.442 226 A N 1.948 124.698 122.820 -0.117 0.000 2.123 226 A HA 0.074 4.394 4.320 -0.000 0.000 0.214 226 A C 0.873 178.420 177.584 -0.062 0.000 1.152 226 A CA -0.002 51.983 52.037 -0.086 0.000 0.728 226 A CB -0.226 18.720 19.000 -0.089 0.000 0.814 226 A HN 0.561 nan 8.150 nan 0.000 0.464 227 I N 0.574 121.102 120.570 -0.070 0.000 2.996 227 I HA 0.222 4.392 4.170 -0.000 0.000 0.310 227 I C 1.401 177.520 176.117 0.004 0.000 1.225 227 I CA 1.611 62.889 61.300 -0.036 0.000 1.442 227 I CB 0.009 37.948 38.000 -0.102 0.000 1.334 227 I HN 0.610 nan 8.210 nan 0.000 0.550 228 G N 4.343 113.203 108.800 0.101 0.000 2.213 228 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.226 228 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.226 228 G C 1.006 175.931 174.900 0.042 0.000 0.992 228 G CA 0.210 45.396 45.100 0.142 0.000 0.632 228 G HN 1.244 nan 8.290 nan 0.000 0.511 229 G N 0.516 109.300 108.800 -0.026 0.000 2.813 229 G HA2 0.427 4.387 3.960 -0.000 0.000 0.209 229 G HA3 0.427 4.387 3.960 -0.000 0.000 0.209 229 G C 1.461 176.307 174.900 -0.090 0.000 1.150 229 G CA 2.375 47.403 45.100 -0.119 0.000 0.785 229 G HN 2.112 nan 8.290 nan 0.000 0.535 230 T N -1.185 113.358 114.554 -0.020 0.000 13.885 230 T HA -0.432 3.918 4.350 -0.000 0.000 0.414 230 T C 2.012 176.705 174.700 -0.012 0.000 1.445 230 T CA 2.224 64.319 62.100 -0.007 0.000 2.305 230 T CB -1.433 67.424 68.868 -0.019 0.000 2.728 230 T HN 1.268 nan 8.240 nan 0.000 0.311 231 A N 1.179 123.994 122.820 -0.009 0.000 1.865 231 A HA 0.193 4.513 4.320 -0.000 0.000 0.217 231 A C 2.794 180.385 177.584 0.011 0.000 1.191 231 A CA 4.113 56.154 52.037 0.006 0.000 0.623 231 A CB -0.959 18.047 19.000 0.010 0.000 0.826 231 A HN 2.068 nan 8.150 nan 0.000 0.444 232 V N -6.217 113.695 119.914 -0.003 0.000 3.451 232 V HA 0.638 4.758 4.120 -0.000 0.000 0.288 232 V C 1.141 177.171 176.094 -0.107 0.000 1.502 232 V CA 0.844 63.163 62.300 0.031 0.000 1.026 232 V CB -0.166 31.731 31.823 0.124 0.000 0.840 232 V HN 1.547 nan 8.190 nan 0.000 0.437 233 G N 1.238 109.843 108.800 -0.326 0.000 2.296 233 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.188 233 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.188 233 G C 0.976 175.337 174.900 -0.898 0.000 1.000 233 G CA 0.799 45.377 45.100 -0.870 0.000 0.672 233 G HN 0.987 nan 8.290 nan 0.000 0.483 234 T N -1.193 113.146 114.554 -0.360 0.000 3.023 234 T HA 0.383 4.733 4.350 -0.000 0.000 0.266 234 T C 2.431 177.096 174.700 -0.058 0.000 1.093 234 T CA 1.897 63.957 62.100 -0.068 0.000 1.129 234 T CB -0.004 68.922 68.868 0.097 0.000 0.899 234 T HN 2.196 nan 8.240 nan 0.000 0.491 235 G N 0.870 109.622 108.800 -0.081 0.000 2.143 235 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.249 235 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.249 235 G C -0.093 174.796 174.900 -0.019 0.000 0.981 235 G CA 0.024 45.104 45.100 -0.034 0.000 0.665 235 G HN 0.769 nan 8.290 nan 0.000 0.528 236 L N 0.648 121.860 121.223 -0.018 0.000 2.540 236 L HA 0.412 4.752 4.340 -0.000 0.000 0.276 236 L C 1.190 178.040 176.870 -0.032 0.000 1.212 236 L CA 1.635 56.464 54.840 -0.017 0.000 0.893 236 L CB -0.061 41.994 42.059 -0.006 0.000 1.138 236 L HN 0.397 nan 8.230 nan 0.000 0.491 237 N N 1.109 119.785 118.700 -0.041 0.000 2.994 237 N HA -0.168 4.572 4.740 -0.000 0.000 0.221 237 N C -0.246 175.209 175.510 -0.092 0.000 0.900 237 N CA 1.207 54.221 53.050 -0.061 0.000 1.008 237 N CB -1.390 37.060 38.487 -0.062 0.000 1.053 237 N HN 0.779 nan 8.380 nan 0.000 0.580 238 A N 0.279 123.054 122.820 -0.076 0.000 2.325 238 A HA 0.512 4.832 4.320 -0.000 0.000 0.333 238 A C 0.158 177.745 177.584 0.006 0.000 1.155 238 A CA -0.440 51.539 52.037 -0.097 0.000 0.814 238 A CB 0.964 19.950 19.000 -0.024 0.000 1.206 238 A HN 0.293 nan 8.150 nan 0.000 0.482 239 H N 3.344 122.391 119.070 -0.038 0.000 2.815 239 H HA 0.097 4.653 4.556 -0.000 0.000 0.350 239 H C -1.412 173.968 175.328 0.087 0.000 1.080 239 H CA -0.944 55.127 56.048 0.038 0.000 1.433 239 H CB 1.299 31.107 29.762 0.077 0.000 1.432 239 H HN 0.401 nan 8.280 nan 0.000 0.592 240 P HA -0.159 nan 4.420 nan 0.000 0.218 240 P C 0.706 178.121 177.300 0.192 0.000 1.146 240 P CA 1.408 64.527 63.100 0.033 0.000 0.813 240 P CB 0.255 31.900 31.700 -0.092 0.000 0.778 241 R N -2.545 118.219 120.500 0.439 0.000 2.397 241 R HA 0.174 4.514 4.340 -0.000 0.000 0.241 241 R C 1.956 178.347 176.300 0.152 0.000 0.914 241 R CA -0.310 55.929 56.100 0.233 0.000 1.071 241 R CB -0.468 29.938 30.300 0.177 0.000 1.116 241 R HN 0.162 nan 8.270 nan 0.000 0.524 242 F N 1.268 121.279 119.950 0.101 0.000 2.046 242 F HA -0.166 4.361 4.527 -0.000 0.000 0.297 242 F C 2.226 178.008 175.800 -0.031 0.000 1.123 242 F CA 2.079 60.088 58.000 0.015 0.000 1.199 242 F CB -0.426 38.609 39.000 0.058 0.000 0.972 242 F HN 0.022 nan 8.300 nan 0.000 0.474 243 G N -0.508 108.268 108.800 -0.041 0.000 2.446 243 G HA2 -0.357 3.602 3.960 -0.000 0.000 0.217 243 G HA3 -0.357 3.602 3.960 -0.000 0.000 0.217 243 G C 1.506 176.270 174.900 -0.227 0.000 1.168 243 G CA 0.933 45.928 45.100 -0.176 0.000 0.771 243 G HN 0.543 nan 8.290 nan 0.000 0.551 244 E N 0.109 120.222 120.200 -0.144 0.000 2.058 244 E HA -0.121 4.229 4.350 -0.000 0.000 0.194 244 E C 2.502 178.938 176.600 -0.273 0.000 0.997 244 E CA 0.875 57.185 56.400 -0.151 0.000 0.801 244 E CB -0.266 29.383 29.700 -0.085 0.000 0.746 244 E HN 0.461 nan 8.360 nan 0.000 0.450 245 L N 0.393 121.394 121.223 -0.371 0.000 2.056 245 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 245 L C 2.617 178.967 176.870 -0.866 0.000 1.078 245 L CA 0.653 55.092 54.840 -0.669 0.000 0.749 245 L CB -0.340 41.357 42.059 -0.603 0.000 0.901 245 L HN 0.131 nan 8.230 nan 0.000 0.433 246 V N 0.314 119.847 119.914 -0.634 0.000 2.287 246 V HA -0.311 3.809 4.120 -0.000 0.000 0.248 246 V C 2.790 178.704 176.094 -0.300 0.000 1.053 246 V CA 1.902 63.922 62.300 -0.467 0.000 1.027 246 V CB -0.876 30.597 31.823 -0.583 0.000 0.646 246 V HN 0.488 nan 8.190 nan 0.000 0.447 247 A N -0.197 122.464 122.820 -0.264 0.000 1.902 247 A HA -0.276 4.044 4.320 -0.000 0.000 0.217 247 A C 2.353 179.887 177.584 -0.082 0.000 1.181 247 A CA 2.211 54.172 52.037 -0.127 0.000 0.623 247 A CB -0.507 18.450 19.000 -0.071 0.000 0.818 247 A HN 0.559 nan 8.150 nan 0.000 0.443 248 K N -1.112 119.175 120.400 -0.190 0.000 2.026 248 K HA -0.182 4.138 4.320 -0.000 0.000 0.208 248 K C 1.841 178.440 176.600 -0.002 0.000 1.048 248 K CA 1.819 58.023 56.287 -0.139 0.000 0.929 248 K CB -0.410 31.934 32.500 -0.260 0.000 0.713 248 K HN 0.671 nan 8.250 nan 0.000 0.439 249 Y N 0.810 121.076 120.300 -0.057 0.000 2.242 249 Y HA -0.170 4.380 4.550 -0.000 0.000 0.291 249 Y C 2.289 178.165 175.900 -0.041 0.000 1.137 249 Y CA 0.307 58.375 58.100 -0.053 0.000 1.181 249 Y CB -0.018 38.398 38.460 -0.074 0.000 0.989 249 Y HN 0.021 nan 8.280 nan 0.000 0.527 250 L N -0.476 120.802 121.223 0.092 0.000 2.093 250 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 250 L C 2.751 179.714 176.870 0.155 0.000 1.085 250 L CA 0.883 55.742 54.840 0.031 0.000 0.755 250 L CB -0.619 41.347 42.059 -0.154 0.000 0.904 250 L HN 0.218 nan 8.230 nan 0.000 0.435 251 A N -0.098 122.833 122.820 0.185 0.000 1.902 251 A HA -0.209 4.110 4.320 -0.000 0.000 0.217 251 A C 2.148 179.773 177.584 0.068 0.000 1.181 251 A CA 1.540 53.668 52.037 0.152 0.000 0.623 251 A CB -0.369 18.666 19.000 0.058 0.000 0.818 251 A HN 0.437 nan 8.150 nan 0.000 0.443 252 E N -0.761 119.484 120.200 0.075 0.000 2.051 252 E HA -0.229 4.121 4.350 -0.000 0.000 0.192 252 E C 2.066 178.686 176.600 0.033 0.000 0.991 252 E CA 1.366 57.797 56.400 0.051 0.000 0.799 252 E CB -0.114 29.633 29.700 0.079 0.000 0.748 252 E HN 0.741 nan 8.360 nan 0.000 0.449 253 E N 0.315 120.543 120.200 0.047 0.000 2.051 253 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 253 E C 2.077 178.693 176.600 0.026 0.000 0.991 253 E CA 2.152 58.568 56.400 0.026 0.000 0.799 253 E CB -0.069 29.645 29.700 0.023 0.000 0.748 253 E HN 0.307 nan 8.360 nan 0.000 0.449 254 T N -4.304 110.284 114.554 0.058 0.000 3.044 254 T HA 0.266 4.616 4.350 -0.000 0.000 0.255 254 T C 1.643 176.330 174.700 -0.022 0.000 1.073 254 T CA 0.628 62.760 62.100 0.054 0.000 1.125 254 T CB 0.229 69.212 68.868 0.191 0.000 0.908 254 T HN 0.403 nan 8.240 nan 0.000 0.480 255 G N 1.189 109.964 108.800 -0.042 0.000 2.176 255 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.253 255 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.253 255 G C -0.126 174.650 174.900 -0.207 0.000 0.979 255 G CA 0.185 45.223 45.100 -0.104 0.000 0.641 255 G HN 0.634 nan 8.290 nan 0.000 0.530 256 L N 1.249 122.304 121.223 -0.279 0.000 2.331 256 L HA 0.475 4.814 4.340 -0.000 0.000 0.275 256 L C -1.591 174.844 176.870 -0.726 0.000 1.022 256 L CA -2.367 52.093 54.840 -0.634 0.000 0.812 256 L CB 1.885 43.421 42.059 -0.871 0.000 1.257 256 L HN -0.119 nan 8.230 nan 0.000 0.435 257 P HA 0.042 nan 4.420 nan 0.000 0.232 257 P C -0.524 176.469 177.300 -0.513 0.000 1.738 257 P CA -0.148 62.600 63.100 -0.587 0.000 0.948 257 P CB -0.523 30.903 31.700 -0.457 0.000 1.943 258 F N 1.723 121.542 119.950 -0.218 0.000 2.518 258 F HA 0.236 4.763 4.527 -0.000 0.000 0.359 258 F C 1.629 177.404 175.800 -0.042 0.000 1.118 258 F CA 0.614 58.571 58.000 -0.071 0.000 1.287 258 F CB 0.508 39.478 39.000 -0.050 0.000 1.132 258 F HN 0.052 nan 8.300 nan 0.000 0.587 259 R N 0.614 121.245 120.500 0.219 0.000 2.764 259 R HA 0.579 4.919 4.340 -0.000 0.000 0.270 259 R C -1.627 174.735 176.300 0.103 0.000 1.014 259 R CA -1.225 54.940 56.100 0.109 0.000 0.904 259 R CB 2.007 32.355 30.300 0.080 0.000 1.236 259 R HN 0.285 nan 8.270 nan 0.000 0.466 260 V N 1.937 121.877 119.914 0.043 0.000 2.637 260 V HA 0.206 4.326 4.120 -0.000 0.000 0.296 260 V C 0.658 176.783 176.094 0.052 0.000 1.046 260 V CA -0.279 62.037 62.300 0.027 0.000 1.066 260 V CB 1.190 33.011 31.823 -0.004 0.000 0.968 260 V HN 0.909 nan 8.190 nan 0.000 0.483 261 A N 3.284 126.136 122.820 0.054 0.000 2.520 261 A HA 0.105 4.425 4.320 -0.000 0.000 0.235 261 A C 1.387 179.004 177.584 0.055 0.000 1.065 261 A CA 0.317 52.395 52.037 0.069 0.000 0.764 261 A CB -0.065 18.973 19.000 0.064 0.000 1.002 261 A HN 1.040 nan 8.150 nan 0.000 0.502 262 E N 1.499 121.738 120.200 0.064 0.000 2.058 262 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 262 E C 0.451 177.095 176.600 0.072 0.000 0.997 262 E CA 1.134 57.571 56.400 0.061 0.000 0.801 262 E CB 0.020 29.756 29.700 0.060 0.000 0.746 262 E HN 0.704 nan 8.360 nan 0.000 0.450 263 N N -0.063 118.687 118.700 0.083 0.000 2.511 263 N HA 0.089 4.829 4.740 -0.000 0.000 0.249 263 N C 0.163 175.725 175.510 0.088 0.000 0.971 263 N CA -0.156 52.968 53.050 0.123 0.000 0.938 263 N CB 0.742 39.312 38.487 0.138 0.000 1.131 263 N HN 0.095 nan 8.380 nan 0.000 0.505 264 R N 2.255 122.768 120.500 0.021 0.000 2.115 264 R HA -0.039 4.301 4.340 -0.000 0.000 0.230 264 R C 1.099 177.286 176.300 -0.188 0.000 1.111 264 R CA 1.342 57.362 56.100 -0.133 0.000 0.976 264 R CB -0.021 30.110 30.300 -0.281 0.000 0.870 264 R HN 0.488 nan 8.270 nan 0.000 0.445 265 F N 0.689 120.651 119.950 0.020 0.000 2.113 265 F HA -0.109 4.418 4.527 -0.000 0.000 0.297 265 F C 2.613 178.417 175.800 0.007 0.000 1.103 265 F CA 1.246 59.258 58.000 0.019 0.000 1.248 265 F CB -0.539 38.476 39.000 0.024 0.000 0.999 265 F HN 0.029 nan 8.300 nan 0.000 0.475 266 A N -0.137 122.795 122.820 0.188 0.000 2.067 266 A HA 0.069 4.389 4.320 -0.000 0.000 0.219 266 A C 2.247 179.836 177.584 0.009 0.000 1.158 266 A CA 1.274 53.364 52.037 0.087 0.000 0.661 266 A CB -1.101 17.949 19.000 0.084 0.000 0.801 266 A HN 0.292 nan 8.150 nan 0.000 0.452 267 A N -0.862 121.961 122.820 0.005 0.000 2.119 267 A HA 0.239 4.559 4.320 -0.000 0.000 0.217 267 A C 1.922 179.460 177.584 -0.076 0.000 1.153 267 A CA 1.013 53.029 52.037 -0.035 0.000 0.692 267 A CB -0.271 18.714 19.000 -0.025 0.000 0.799 267 A HN 0.470 nan 8.150 nan 0.000 0.458 268 L N -2.132 119.057 121.223 -0.057 0.000 2.388 268 L HA 0.155 4.495 4.340 -0.000 0.000 0.209 268 L C 2.648 179.482 176.870 -0.060 0.000 1.061 268 L CA 0.806 55.632 54.840 -0.022 0.000 0.834 268 L CB -0.222 41.841 42.059 0.007 0.000 1.029 268 L HN 0.312 nan 8.230 nan 0.000 0.473 269 A N 0.118 122.914 122.820 -0.039 0.000 2.167 269 A HA 0.490 4.810 4.320 -0.000 0.000 0.214 269 A C 0.927 178.451 177.584 -0.099 0.000 1.151 269 A CA 0.975 53.004 52.037 -0.014 0.000 0.735 269 A CB -0.201 18.835 19.000 0.059 0.000 0.802 269 A HN 0.353 nan 8.150 nan 0.000 0.467 270 A N -1.780 120.877 122.820 -0.273 0.000 2.586 270 A HA 0.645 4.965 4.320 -0.000 0.000 0.290 270 A C -1.032 176.181 177.584 -0.619 0.000 1.086 270 A CA -0.574 51.285 52.037 -0.296 0.000 0.665 270 A CB 0.509 19.458 19.000 -0.086 0.000 1.279 270 A HN 0.270 nan 8.150 nan 0.000 0.423 271 H N 0.773 119.932 119.070 0.149 0.000 2.825 271 H HA 0.154 4.710 4.556 -0.000 0.000 0.226 271 H C -0.460 174.980 175.328 0.188 0.000 1.414 271 H CA -0.373 55.822 56.048 0.245 0.000 1.198 271 H CB 0.415 30.355 29.762 0.295 0.000 2.013 271 H HN 0.712 nan 8.280 nan 0.000 0.530 272 D N 0.774 121.271 120.400 0.162 0.000 2.221 272 D HA -0.137 4.503 4.640 -0.000 0.000 0.204 272 D C 1.432 177.782 176.300 0.083 0.000 0.982 272 D CA 1.136 55.196 54.000 0.100 0.000 0.857 272 D CB 0.472 41.308 40.800 0.061 0.000 0.934 272 D HN 0.506 nan 8.370 nan 0.000 0.475 273 E N 0.379 120.648 120.200 0.115 0.000 2.072 273 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 273 E C 1.961 178.499 176.600 -0.103 0.000 0.985 273 E CA 0.246 56.648 56.400 0.003 0.000 0.801 273 E CB -0.201 29.507 29.700 0.014 0.000 0.750 273 E HN 0.131 nan 8.360 nan 0.000 0.452 274 L N 0.201 121.371 121.223 -0.089 0.000 2.093 274 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 274 L C 2.011 178.862 176.870 -0.032 0.000 1.085 274 L CA 1.271 56.033 54.840 -0.130 0.000 0.755 274 L CB -0.293 41.763 42.059 -0.006 0.000 0.904 274 L HN 0.007 nan 8.230 nan 0.000 0.435 275 V N 0.314 120.247 119.914 0.032 0.000 2.332 275 V HA -0.296 3.824 4.120 -0.000 0.000 0.248 275 V C 2.381 178.467 176.094 -0.014 0.000 1.055 275 V CA 1.976 64.291 62.300 0.025 0.000 1.038 275 V CB -0.909 30.941 31.823 0.044 0.000 0.651 275 V HN 0.525 nan 8.190 nan 0.000 0.450 276 N N -0.126 118.559 118.700 -0.025 0.000 2.270 276 N HA -0.083 4.657 4.740 -0.000 0.000 0.181 276 N C 1.737 177.212 175.510 -0.060 0.000 1.016 276 N CA 1.050 54.075 53.050 -0.041 0.000 0.870 276 N CB -0.176 38.287 38.487 -0.039 0.000 0.979 276 N HN 0.352 nan 8.380 nan 0.000 0.431 277 V N 1.244 121.111 119.914 -0.078 0.000 2.307 277 V HA -0.198 3.921 4.120 -0.000 0.000 0.245 277 V C 2.371 178.423 176.094 -0.071 0.000 1.045 277 V CA 1.331 63.579 62.300 -0.086 0.000 1.024 277 V CB -0.372 31.377 31.823 -0.123 0.000 0.651 277 V HN 0.216 nan 8.190 nan 0.000 0.449 278 M N 1.299 120.860 119.600 -0.065 0.000 2.117 278 M HA -0.036 4.444 4.480 -0.000 0.000 0.262 278 M C 1.946 178.202 176.300 -0.073 0.000 1.065 278 M CA 2.166 57.430 55.300 -0.059 0.000 1.114 278 M CB -1.189 31.390 32.600 -0.035 0.000 1.361 278 M HN 0.264 nan 8.290 nan 0.000 0.408 279 G N -0.789 107.970 108.800 -0.068 0.000 2.440 279 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.218 279 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.218 279 G C 1.548 176.393 174.900 -0.092 0.000 1.154 279 G CA 1.035 46.084 45.100 -0.084 0.000 0.767 279 G HN 0.676 nan 8.290 nan 0.000 0.552 280 A N 0.529 123.307 122.820 -0.070 0.000 1.969 280 A HA 0.128 4.448 4.320 -0.000 0.000 0.218 280 A C 2.375 179.924 177.584 -0.059 0.000 1.169 280 A CA 1.057 53.060 52.037 -0.058 0.000 0.635 280 A CB -0.283 18.691 19.000 -0.043 0.000 0.810 280 A HN 0.384 nan 8.150 nan 0.000 0.445 281 I N -0.926 119.605 120.570 -0.064 0.000 2.315 281 I HA -0.233 3.937 4.170 -0.000 0.000 0.248 281 I C 2.676 178.735 176.117 -0.097 0.000 1.117 281 I CA 1.484 62.748 61.300 -0.060 0.000 1.404 281 I CB -0.291 37.673 38.000 -0.060 0.000 1.071 281 I HN 0.392 nan 8.210 nan 0.000 0.419 282 R N 0.714 121.115 120.500 -0.164 0.000 2.081 282 R HA -0.167 4.173 4.340 -0.000 0.000 0.235 282 R C 2.155 178.284 176.300 -0.286 0.000 1.131 282 R CA 2.088 57.989 56.100 -0.332 0.000 0.960 282 R CB -0.293 29.732 30.300 -0.458 0.000 0.856 282 R HN 0.258 nan 8.270 nan 0.000 0.436 283 T N 1.886 116.345 114.554 -0.157 0.000 2.821 283 T HA -0.144 4.206 4.350 -0.000 0.000 0.267 283 T C 1.672 176.365 174.700 -0.012 0.000 1.046 283 T CA 1.196 63.256 62.100 -0.066 0.000 1.139 283 T CB -0.226 68.617 68.868 -0.043 0.000 0.871 283 T HN 0.217 nan 8.240 nan 0.000 0.454 284 L N 1.697 122.910 121.223 -0.018 0.000 2.046 284 L HA 0.101 4.441 4.340 -0.000 0.000 0.208 284 L C 2.560 179.445 176.870 0.026 0.000 1.077 284 L CA 1.890 56.736 54.840 0.010 0.000 0.747 284 L CB -1.056 41.008 42.059 0.008 0.000 0.896 284 L HN 0.199 nan 8.230 nan 0.000 0.432 285 A N -0.302 122.533 122.820 0.024 0.000 1.933 285 A HA -0.038 4.282 4.320 -0.000 0.000 0.218 285 A C 2.350 180.032 177.584 0.162 0.000 1.175 285 A CA 1.452 53.538 52.037 0.082 0.000 0.628 285 A CB -1.616 17.450 19.000 0.109 0.000 0.814 285 A HN 0.548 nan 8.150 nan 0.000 0.444 286 G N -0.500 108.437 108.800 0.229 0.000 2.422 286 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.218 286 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.218 286 G C 1.710 176.671 174.900 0.101 0.000 1.146 286 G CA 1.400 46.654 45.100 0.256 0.000 0.769 286 G HN 0.787 nan 8.290 nan 0.000 0.547 287 A N 0.464 123.325 122.820 0.069 0.000 1.930 287 A HA 0.146 4.466 4.320 -0.000 0.000 0.217 287 A C 2.408 179.992 177.584 -0.001 0.000 1.175 287 A CA 1.123 53.184 52.037 0.041 0.000 0.627 287 A CB -0.359 18.672 19.000 0.051 0.000 0.815 287 A HN 0.350 nan 8.150 nan 0.000 0.443 288 L N -1.172 120.044 121.223 -0.013 0.000 2.141 288 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 288 L C 2.778 179.561 176.870 -0.145 0.000 1.094 288 L CA 1.630 56.414 54.840 -0.092 0.000 0.763 288 L CB -0.353 41.650 42.059 -0.093 0.000 0.908 288 L HN 0.604 nan 8.230 nan 0.000 0.437 289 M N -0.490 119.066 119.600 -0.074 0.000 2.099 289 M HA -0.202 4.277 4.480 -0.000 0.000 0.262 289 M C 2.430 178.679 176.300 -0.085 0.000 1.067 289 M CA 1.657 56.906 55.300 -0.084 0.000 1.124 289 M CB -0.117 32.451 32.600 -0.053 0.000 1.353 289 M HN -0.005 nan 8.290 nan 0.000 0.410 290 K N 1.143 121.510 120.400 -0.055 0.000 2.009 290 K HA -0.164 4.156 4.320 -0.000 0.000 0.210 290 K C 1.720 178.245 176.600 -0.125 0.000 1.049 290 K CA 2.027 58.289 56.287 -0.042 0.000 0.929 290 K CB -0.697 31.803 32.500 -0.001 0.000 0.714 290 K HN 0.530 nan 8.250 nan 0.000 0.440 291 I N 0.292 120.721 120.570 -0.235 0.000 2.179 291 I HA -0.222 3.948 4.170 -0.000 0.000 0.242 291 I C 2.517 178.302 176.117 -0.553 0.000 1.088 291 I CA 1.468 62.415 61.300 -0.588 0.000 1.357 291 I CB -0.707 36.996 38.000 -0.495 0.000 1.051 291 I HN 0.306 nan 8.210 nan 0.000 0.409 292 G N 0.789 109.363 108.800 -0.375 0.000 2.440 292 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.218 292 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.218 292 G C 1.472 176.282 174.900 -0.150 0.000 1.154 292 G CA 0.847 45.762 45.100 -0.307 0.000 0.767 292 G HN 0.291 nan 8.290 nan 0.000 0.552 293 N N 0.998 119.649 118.700 -0.081 0.000 2.142 293 N HA -0.072 4.667 4.740 -0.000 0.000 0.186 293 N C 1.780 177.412 175.510 0.204 0.000 1.023 293 N CA 1.171 54.269 53.050 0.080 0.000 0.852 293 N CB -0.336 38.251 38.487 0.167 0.000 0.998 293 N HN 0.179 nan 8.380 nan 0.000 0.424 294 D N 0.370 120.819 120.400 0.082 0.000 2.123 294 D HA -0.087 4.553 4.640 -0.000 0.000 0.196 294 D C 2.080 178.485 176.300 0.175 0.000 0.992 294 D CA 0.524 54.633 54.000 0.181 0.000 0.833 294 D CB -0.282 40.638 40.800 0.199 0.000 0.954 294 D HN -0.026 nan 8.370 nan 0.000 0.455 295 V N 1.583 121.462 119.914 -0.060 0.000 2.287 295 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 295 V C 2.472 178.619 176.094 0.089 0.000 1.053 295 V CA 2.304 64.621 62.300 0.029 0.000 1.027 295 V CB -0.541 31.290 31.823 0.013 0.000 0.646 295 V HN 0.310 nan 8.190 nan 0.000 0.447 296 R N -1.259 119.252 120.500 0.017 0.000 2.148 296 R HA -0.152 4.188 4.340 -0.000 0.000 0.223 296 R C 2.065 178.300 176.300 -0.109 0.000 1.088 296 R CA 1.657 57.709 56.100 -0.079 0.000 0.985 296 R CB -0.701 29.483 30.300 -0.193 0.000 0.880 296 R HN 0.526 nan 8.270 nan 0.000 0.451 297 W N 1.421 122.742 121.300 0.036 0.000 2.418 297 W HA 0.118 4.778 4.660 -0.000 0.000 0.292 297 W C 1.982 178.538 176.519 0.062 0.000 1.213 297 W CA 0.381 57.750 57.345 0.041 0.000 1.283 297 W CB -0.043 29.439 29.460 0.036 0.000 1.119 297 W HN -0.054 nan 8.180 nan 0.000 0.542 298 L N -0.288 121.121 121.223 0.309 0.000 2.141 298 L HA -0.114 4.225 4.340 -0.000 0.000 0.209 298 L C 2.334 179.300 176.870 0.159 0.000 1.094 298 L CA 1.151 56.135 54.840 0.239 0.000 0.763 298 L CB -0.787 41.428 42.059 0.260 0.000 0.908 298 L HN -0.019 nan 8.230 nan 0.000 0.437 299 A N -0.606 122.281 122.820 0.112 0.000 2.275 299 A HA 0.088 4.408 4.320 -0.000 0.000 0.212 299 A C 1.219 178.805 177.584 0.003 0.000 1.201 299 A CA 0.159 52.223 52.037 0.045 0.000 0.843 299 A CB -0.290 18.729 19.000 0.031 0.000 0.873 299 A HN 0.396 nan 8.150 nan 0.000 0.492 300 S N -1.066 114.648 115.700 0.023 0.000 2.563 300 S HA 0.494 4.963 4.470 -0.000 0.000 0.284 300 S C 0.907 175.503 174.600 -0.007 0.000 1.331 300 S CA 0.453 58.643 58.200 -0.017 0.000 1.047 300 S CB 0.961 64.175 63.200 0.025 0.000 0.859 300 S HN 1.902 nan 8.310 nan 0.000 0.514 301 G N 2.025 110.800 108.800 -0.041 0.000 2.145 301 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.203 301 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.203 301 G C -2.103 172.709 174.900 -0.147 0.000 1.096 301 G CA -0.130 44.932 45.100 -0.063 0.000 1.282 301 G HN 0.741 nan 8.290 nan 0.000 0.474 302 P HA 0.213 nan 4.420 nan 0.000 0.245 302 P C 0.605 177.573 177.300 -0.553 0.000 1.212 302 P CA 1.077 63.878 63.100 -0.499 0.000 0.774 302 P CB -0.106 31.201 31.700 -0.656 0.000 0.999 303 Y N -0.040 120.281 120.300 0.034 0.000 2.559 303 Y HA 0.436 4.986 4.550 -0.000 0.000 0.279 303 Y C 2.274 178.208 175.900 0.057 0.000 1.117 303 Y CA 0.278 58.400 58.100 0.037 0.000 1.263 303 Y CB -0.389 38.086 38.460 0.025 0.000 1.230 303 Y HN -0.132 nan 8.280 nan 0.000 0.528 304 A N 0.517 123.445 122.820 0.181 0.000 2.610 304 A HA 0.608 4.928 4.320 -0.000 0.000 0.286 304 A C 0.876 178.533 177.584 0.123 0.000 1.306 304 A CA 0.455 52.578 52.037 0.143 0.000 0.942 304 A CB -0.909 18.167 19.000 0.126 0.000 1.112 304 A HN 0.350 nan 8.150 nan 0.000 0.527 305 G N -0.769 108.103 108.800 0.120 0.000 3.211 305 G HA2 0.477 4.437 3.960 -0.000 0.000 0.167 305 G HA3 0.477 4.437 3.960 -0.000 0.000 0.167 305 G C 0.687 175.700 174.900 0.188 0.000 1.212 305 G CA -0.300 44.885 45.100 0.142 0.000 0.928 305 G HN 0.035 nan 8.290 nan 0.000 0.607 306 I N 0.587 121.285 120.570 0.213 0.000 2.296 306 I HA 0.137 4.307 4.170 -0.000 0.000 0.242 306 I C 2.116 178.400 176.117 0.279 0.000 1.087 306 I CA 1.066 62.531 61.300 0.276 0.000 1.393 306 I CB -0.350 37.798 38.000 0.248 0.000 1.093 306 I HN 0.708 nan 8.210 nan 0.000 0.421 307 G N 1.928 110.819 108.800 0.151 0.000 2.356 307 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.296 307 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.296 307 G C 0.509 175.429 174.900 0.034 0.000 1.022 307 G CA 0.588 45.722 45.100 0.057 0.000 0.961 307 G HN 0.538 nan 8.290 nan 0.000 0.510 308 E N -1.009 119.241 120.200 0.084 0.000 2.371 308 E HA 0.203 4.553 4.350 -0.000 0.000 0.194 308 E C 1.517 178.109 176.600 -0.013 0.000 1.012 308 E CA 0.916 57.336 56.400 0.033 0.000 0.860 308 E CB 0.221 29.979 29.700 0.097 0.000 0.811 308 E HN 0.920 nan 8.360 nan 0.000 0.502 309 I N -2.442 118.136 120.570 0.013 0.000 3.074 309 I HA 0.480 4.650 4.170 -0.000 0.000 0.310 309 I C -0.438 175.676 176.117 -0.005 0.000 1.153 309 I CA -1.062 60.233 61.300 -0.008 0.000 0.993 309 I CB 2.452 40.485 38.000 0.055 0.000 1.237 309 I HN -0.272 nan 8.210 nan 0.000 0.443 310 T N 1.683 116.228 114.554 -0.014 0.000 2.924 310 T HA 0.818 5.168 4.350 -0.000 0.000 0.291 310 T C -0.363 174.345 174.700 0.013 0.000 1.045 310 T CA -0.694 61.398 62.100 -0.013 0.000 1.015 310 T CB 2.034 70.885 68.868 -0.028 0.000 1.103 310 T HN 0.845 nan 8.240 nan 0.000 0.496 311 I N -2.026 118.549 120.570 0.008 0.000 3.042 311 I HA 0.756 4.926 4.170 -0.000 0.000 0.310 311 I C -3.077 173.043 176.117 0.006 0.000 1.117 311 I CA -3.284 58.025 61.300 0.015 0.000 1.003 311 I CB 1.597 39.606 38.000 0.015 0.000 1.228 311 I HN 0.356 nan 8.210 nan 0.000 0.443 312 P HA 0.236 nan 4.420 nan 0.000 0.268 312 P C -0.901 176.401 177.300 0.004 0.000 1.205 312 P CA -0.131 62.975 63.100 0.010 0.000 0.771 312 P CB 0.753 32.464 31.700 0.018 0.000 0.858 313 A N 2.933 125.755 122.820 0.003 0.000 2.280 313 A HA 0.255 4.575 4.320 -0.000 0.000 0.320 313 A C 0.730 178.309 177.584 -0.007 0.000 1.366 313 A CA -0.425 51.610 52.037 -0.004 0.000 0.938 313 A CB -0.205 18.793 19.000 -0.003 0.000 1.157 313 A HN 0.477 nan 8.150 nan 0.000 0.536 314 N N 1.274 119.963 118.700 -0.019 0.000 2.356 314 N HA 0.029 4.769 4.740 -0.000 0.000 0.178 314 N C 0.116 175.600 175.510 -0.043 0.000 1.075 314 N CA 0.498 53.526 53.050 -0.038 0.000 0.889 314 N CB 0.733 39.173 38.487 -0.079 0.000 0.999 314 N HN 0.891 nan 8.380 nan 0.000 0.464 315 E N -0.022 120.159 120.200 -0.032 0.000 2.433 315 E HA 0.341 4.691 4.350 -0.000 0.000 0.278 315 E C -2.222 174.368 176.600 -0.017 0.000 0.976 315 E CA -1.154 55.229 56.400 -0.028 0.000 0.793 315 E CB 0.891 30.570 29.700 -0.035 0.000 1.311 315 E HN -0.288 nan 8.360 nan 0.000 0.460 316 P HA 0.082 nan 4.420 nan 0.000 0.214 316 P C 0.341 177.636 177.300 -0.007 0.000 1.163 316 P CA 2.122 65.218 63.100 -0.007 0.000 0.883 316 P CB -0.210 31.486 31.700 -0.006 0.000 0.788 317 G N -1.777 107.018 108.800 -0.010 0.000 2.661 317 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.685 317 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.685 317 G C 0.858 175.755 174.900 -0.006 0.000 1.298 317 G CA -0.038 45.056 45.100 -0.009 0.000 0.855 317 G HN 0.325 nan 8.290 nan 0.000 0.560 318 S N -0.733 114.963 115.700 -0.006 0.000 2.325 318 S HA 0.267 4.737 4.470 -0.000 0.000 0.213 318 S C 1.619 176.219 174.600 -0.000 0.000 1.031 318 S CA 1.706 59.904 58.200 -0.003 0.000 0.984 318 S CB -0.590 62.607 63.200 -0.004 0.000 0.939 318 S HN 2.415 nan 8.310 nan 0.000 0.438 319 S N 2.353 118.054 115.700 0.001 0.000 2.475 319 S HA 0.593 5.063 4.470 -0.000 0.000 0.281 319 S C -0.278 174.328 174.600 0.010 0.000 1.198 319 S CA -0.978 57.226 58.200 0.006 0.000 1.063 319 S CB 0.255 63.459 63.200 0.007 0.000 0.972 319 S HN 0.331 nan 8.310 nan 0.000 0.486 320 I N 3.990 124.567 120.570 0.012 0.000 2.365 320 I HA 0.444 4.614 4.170 -0.000 0.000 0.291 320 I C 0.130 176.263 176.117 0.027 0.000 1.004 320 I CA -0.432 60.878 61.300 0.017 0.000 1.311 320 I CB 1.126 39.134 38.000 0.013 0.000 1.401 320 I HN 0.869 nan 8.210 nan 0.000 0.491 321 M N 8.395 128.018 119.600 0.039 0.000 2.255 321 M HA 0.414 4.894 4.480 -0.000 0.000 0.275 321 M C -2.788 173.561 176.300 0.082 0.000 1.050 321 M CA -1.338 54.000 55.300 0.063 0.000 0.978 321 M CB 2.517 35.170 32.600 0.088 0.000 1.761 321 M HN 0.142 nan 8.290 nan 0.000 0.479 322 P HA 0.174 nan 4.420 nan 0.000 0.258 322 P C 0.580 177.975 177.300 0.157 0.000 1.172 322 P CA 1.773 64.927 63.100 0.091 0.000 0.762 322 P CB 0.444 32.184 31.700 0.067 0.000 0.764 323 G N 2.245 111.105 108.800 0.101 0.000 2.253 323 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.251 323 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.251 323 G C 0.339 175.237 174.900 -0.003 0.000 0.998 323 G CA -0.117 45.028 45.100 0.075 0.000 0.621 323 G HN 0.670 nan 8.290 nan 0.000 0.524 324 K N 0.901 121.315 120.400 0.023 0.000 2.339 324 K HA 0.515 4.835 4.320 -0.000 0.000 0.286 324 K C -0.649 175.939 176.600 -0.021 0.000 1.050 324 K CA -0.149 56.125 56.287 -0.022 0.000 0.956 324 K CB 0.910 33.420 32.500 0.017 0.000 0.990 324 K HN 0.142 nan 8.250 nan 0.000 0.475 325 V N 5.113 125.003 119.914 -0.040 0.000 2.447 325 V HA 0.136 4.256 4.120 -0.000 0.000 0.292 325 V C -0.518 175.555 176.094 -0.035 0.000 1.021 325 V CA -1.229 61.054 62.300 -0.029 0.000 0.850 325 V CB 1.407 33.214 31.823 -0.026 0.000 1.005 325 V HN 0.774 nan 8.190 nan 0.000 0.426 326 N N 6.461 125.143 118.700 -0.031 0.000 2.492 326 N HA 0.208 4.947 4.740 -0.000 0.000 0.262 326 N C -2.021 173.471 175.510 -0.030 0.000 1.202 326 N CA -1.334 51.693 53.050 -0.038 0.000 0.926 326 N CB 1.126 39.593 38.487 -0.033 0.000 1.078 326 N HN 0.422 nan 8.380 nan 0.000 0.454 327 P HA 0.035 nan 4.420 nan 0.000 0.225 327 P C 0.735 178.040 177.300 0.008 0.000 1.768 327 P CA -0.056 63.038 63.100 -0.009 0.000 0.943 327 P CB -0.626 31.057 31.700 -0.028 0.000 1.936 328 T N -2.160 112.398 114.554 0.006 0.000 2.759 328 T HA -0.234 4.115 4.350 -0.000 0.000 0.269 328 T C 1.740 176.468 174.700 0.046 0.000 1.042 328 T CA 1.104 63.211 62.100 0.011 0.000 1.140 328 T CB -0.580 68.286 68.868 -0.004 0.000 0.864 328 T HN 0.098 nan 8.240 nan 0.000 0.455 329 Q N 0.539 120.393 119.800 0.090 0.000 2.167 329 Q HA 0.042 4.381 4.340 -0.000 0.000 0.202 329 Q C 2.670 178.808 176.000 0.231 0.000 0.970 329 Q CA 0.890 56.799 55.803 0.177 0.000 0.855 329 Q CB -0.621 28.250 28.738 0.222 0.000 0.911 329 Q HN 0.533 nan 8.270 nan 0.000 0.438 330 V N 1.145 121.174 119.914 0.192 0.000 2.427 330 V HA -0.218 3.902 4.120 -0.000 0.000 0.248 330 V C 2.020 178.111 176.094 -0.005 0.000 1.051 330 V CA 1.626 63.979 62.300 0.088 0.000 1.048 330 V CB -0.370 31.488 31.823 0.058 0.000 0.666 330 V HN 0.355 nan 8.190 nan 0.000 0.456 331 E N 0.374 120.576 120.200 0.003 0.000 2.077 331 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 331 E C 2.334 178.929 176.600 -0.008 0.000 0.989 331 E CA 1.322 57.711 56.400 -0.017 0.000 0.800 331 E CB -0.346 29.343 29.700 -0.019 0.000 0.746 331 E HN 0.594 nan 8.360 nan 0.000 0.452 332 A N 1.131 123.959 122.820 0.014 0.000 1.902 332 A HA -0.164 4.155 4.320 -0.000 0.000 0.217 332 A C 2.169 179.755 177.584 0.004 0.000 1.181 332 A CA 1.056 53.104 52.037 0.018 0.000 0.623 332 A CB -0.543 18.481 19.000 0.039 0.000 0.818 332 A HN 0.235 nan 8.150 nan 0.000 0.443 333 L N 0.574 121.790 121.223 -0.012 0.000 2.017 333 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 333 L C 2.706 179.530 176.870 -0.076 0.000 1.073 333 L CA 3.068 57.865 54.840 -0.072 0.000 0.745 333 L CB -1.028 40.903 42.059 -0.214 0.000 0.894 333 L HN 0.552 nan 8.230 nan 0.000 0.432 334 T N -3.619 110.888 114.554 -0.079 0.000 2.915 334 T HA -0.172 4.178 4.350 -0.000 0.000 0.269 334 T C 1.880 176.560 174.700 -0.033 0.000 1.071 334 T CA 1.472 63.533 62.100 -0.065 0.000 1.132 334 T CB -0.473 68.352 68.868 -0.071 0.000 0.878 334 T HN 0.353 nan 8.240 nan 0.000 0.479 335 M N 0.605 120.193 119.600 -0.020 0.000 2.200 335 M HA 0.013 4.493 4.480 -0.000 0.000 0.265 335 M C 2.421 178.730 176.300 0.014 0.000 1.066 335 M CA 0.957 56.256 55.300 -0.002 0.000 1.127 335 M CB -0.406 32.196 32.600 0.003 0.000 1.379 335 M HN 0.176 nan 8.290 nan 0.000 0.420 336 V N -0.241 119.680 119.914 0.011 0.000 2.427 336 V HA -0.194 3.926 4.120 -0.000 0.000 0.248 336 V C 2.323 178.444 176.094 0.046 0.000 1.051 336 V CA 1.300 63.615 62.300 0.025 0.000 1.048 336 V CB -0.392 31.439 31.823 0.013 0.000 0.666 336 V HN 0.245 nan 8.190 nan 0.000 0.456 337 V N 0.768 120.704 119.914 0.037 0.000 2.287 337 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 337 V C 2.556 178.739 176.094 0.148 0.000 1.053 337 V CA 2.266 64.622 62.300 0.094 0.000 1.027 337 V CB -0.581 31.271 31.823 0.049 0.000 0.646 337 V HN 0.586 nan 8.190 nan 0.000 0.447 338 V N -0.533 119.411 119.914 0.050 0.000 2.626 338 V HA -0.188 3.932 4.120 -0.000 0.000 0.252 338 V C 2.468 178.631 176.094 0.116 0.000 1.067 338 V CA 2.164 64.487 62.300 0.038 0.000 1.081 338 V CB -0.950 30.863 31.823 -0.018 0.000 0.686 338 V HN 0.449 nan 8.190 nan 0.000 0.468 339 R N 1.006 121.567 120.500 0.102 0.000 2.075 339 R HA -0.015 4.325 4.340 -0.000 0.000 0.232 339 R C 2.057 178.438 176.300 0.134 0.000 1.126 339 R CA 2.100 58.265 56.100 0.109 0.000 0.963 339 R CB -1.187 29.164 30.300 0.085 0.000 0.858 339 R HN 0.404 nan 8.270 nan 0.000 0.435 340 V N 0.184 120.180 119.914 0.137 0.000 2.407 340 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 340 V C 1.810 177.982 176.094 0.130 0.000 1.055 340 V CA 1.791 64.156 62.300 0.109 0.000 1.049 340 V CB -0.670 31.199 31.823 0.078 0.000 0.662 340 V HN 0.307 nan 8.190 nan 0.000 0.455 341 Y N 1.309 121.636 120.300 0.045 0.000 2.274 341 Y HA -0.101 4.449 4.550 -0.000 0.000 0.290 341 Y C 2.474 178.435 175.900 0.102 0.000 1.145 341 Y CA 1.451 59.589 58.100 0.062 0.000 1.203 341 Y CB -0.983 37.509 38.460 0.053 0.000 0.984 341 Y HN 0.271 nan 8.280 nan 0.000 0.533 342 G N -0.465 108.483 108.800 0.246 0.000 2.403 342 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.216 342 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.216 342 G C 1.639 176.646 174.900 0.178 0.000 1.154 342 G CA 0.860 46.073 45.100 0.188 0.000 0.784 342 G HN 0.286 nan 8.290 nan 0.000 0.538 343 N N 0.903 119.691 118.700 0.147 0.000 2.120 343 N HA -0.101 4.639 4.740 -0.000 0.000 0.188 343 N C 1.835 177.414 175.510 0.116 0.000 1.024 343 N CA 1.482 54.607 53.050 0.125 0.000 0.852 343 N CB -0.388 38.142 38.487 0.071 0.000 1.003 343 N HN 0.443 nan 8.380 nan 0.000 0.424 344 D N -0.402 120.047 120.400 0.082 0.000 2.117 344 D HA -0.168 4.472 4.640 -0.000 0.000 0.197 344 D C 1.949 178.326 176.300 0.128 0.000 0.987 344 D CA 1.189 55.217 54.000 0.047 0.000 0.829 344 D CB -0.083 40.681 40.800 -0.060 0.000 0.961 344 D HN 0.457 nan 8.370 nan 0.000 0.460 345 H N -1.262 117.850 119.070 0.070 0.000 2.319 345 H HA -0.109 4.447 4.556 -0.000 0.000 0.299 345 H C 1.755 177.181 175.328 0.164 0.000 1.092 345 H CA 1.981 58.090 56.048 0.102 0.000 1.302 345 H CB 0.019 29.849 29.762 0.114 0.000 1.373 345 H HN 0.083 nan 8.280 nan 0.000 0.497 346 T N -0.144 114.628 114.554 0.362 0.000 2.674 346 T HA -0.156 4.194 4.350 -0.000 0.000 0.265 346 T C 2.168 177.001 174.700 0.221 0.000 1.039 346 T CA 1.420 63.692 62.100 0.286 0.000 1.150 346 T CB -0.400 68.594 68.868 0.211 0.000 0.864 346 T HN 0.140 nan 8.240 nan 0.000 0.427 347 V N 1.718 121.735 119.914 0.170 0.000 2.295 347 V HA -0.175 3.945 4.120 -0.000 0.000 0.246 347 V C 2.874 179.037 176.094 0.115 0.000 1.049 347 V CA 1.793 64.168 62.300 0.125 0.000 1.024 347 V CB -1.200 30.675 31.823 0.087 0.000 0.648 347 V HN 0.535 nan 8.190 nan 0.000 0.447 348 A N -0.624 122.264 122.820 0.113 0.000 1.969 348 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 348 A C 2.144 179.809 177.584 0.135 0.000 1.169 348 A CA 1.581 53.666 52.037 0.081 0.000 0.635 348 A CB -0.602 18.410 19.000 0.020 0.000 0.810 348 A HN 0.474 nan 8.150 nan 0.000 0.445 349 F N 1.307 121.250 119.950 -0.012 0.000 2.075 349 F HA -0.073 4.454 4.527 -0.000 0.000 0.297 349 F C 2.566 178.276 175.800 -0.149 0.000 1.113 349 F CA 0.907 58.884 58.000 -0.038 0.000 1.218 349 F CB -1.121 37.925 39.000 0.076 0.000 0.984 349 F HN 0.269 nan 8.300 nan 0.000 0.472 350 A N 0.256 123.025 122.820 -0.085 0.000 1.940 350 A HA -0.091 4.229 4.320 -0.000 0.000 0.219 350 A C 2.517 179.968 177.584 -0.221 0.000 1.176 350 A CA 1.732 53.500 52.037 -0.447 0.000 0.631 350 A CB -1.748 17.140 19.000 -0.187 0.000 0.814 350 A HN 0.502 nan 8.150 nan 0.000 0.446 351 G N -0.270 108.522 108.800 -0.012 0.000 2.448 351 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.219 351 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.219 351 G C 1.753 176.663 174.900 0.016 0.000 1.127 351 G CA 1.555 46.680 45.100 0.042 0.000 0.766 351 G HN 0.910 nan 8.290 nan 0.000 0.552 352 S N -0.574 115.134 115.700 0.012 0.000 2.558 352 S HA 0.096 4.566 4.470 -0.000 0.000 0.217 352 S C 1.591 176.189 174.600 -0.004 0.000 0.975 352 S CA 0.239 58.450 58.200 0.018 0.000 0.912 352 S CB 0.162 63.390 63.200 0.046 0.000 0.776 352 S HN 0.282 nan 8.310 nan 0.000 0.526 353 Q N 1.554 121.310 119.800 -0.073 0.000 2.222 353 Q HA 0.321 4.661 4.340 -0.000 0.000 0.206 353 Q C 0.824 176.852 176.000 0.046 0.000 0.877 353 Q CA 0.065 55.824 55.803 -0.072 0.000 0.958 353 Q CB 0.298 28.835 28.738 -0.335 0.000 1.075 353 Q HN 0.623 nan 8.270 nan 0.000 0.483 354 G N 1.316 110.141 108.800 0.041 0.000 2.544 354 G HA2 0.232 4.192 3.960 -0.000 0.000 0.242 354 G HA3 0.232 4.192 3.960 -0.000 0.000 0.242 354 G C -0.460 174.439 174.900 -0.001 0.000 1.247 354 G CA -0.303 44.837 45.100 0.066 0.000 0.840 354 G HN 0.221 nan 8.290 nan 0.000 0.578 355 N N 0.035 118.728 118.700 -0.012 0.000 2.295 355 N HA 0.530 5.270 4.740 -0.000 0.000 0.293 355 N C -0.262 175.218 175.510 -0.051 0.000 1.040 355 N CA -0.650 52.292 53.050 -0.180 0.000 0.840 355 N CB 1.753 40.118 38.487 -0.204 0.000 1.468 355 N HN 0.392 nan 8.380 nan 0.000 0.478 356 F N 0.167 120.146 119.950 0.048 0.000 2.958 356 F HA -0.374 4.152 4.527 -0.000 0.000 0.240 356 F C 1.603 177.440 175.800 0.061 0.000 1.487 356 F CA 1.123 59.151 58.000 0.046 0.000 1.873 356 F CB -0.914 38.111 39.000 0.043 0.000 0.531 356 F HN 0.480 nan 8.300 nan 0.000 0.277 357 Q N 0.363 120.357 119.800 0.324 0.000 2.365 357 Q HA 0.474 4.814 4.340 -0.000 0.000 0.203 357 Q C -0.695 175.399 176.000 0.156 0.000 0.929 357 Q CA 0.450 56.385 55.803 0.220 0.000 0.948 357 Q CB 0.245 29.108 28.738 0.207 0.000 1.043 357 Q HN 0.365 nan 8.270 nan 0.000 0.505 358 L N 0.153 121.462 121.223 0.143 0.000 2.588 358 L HA 0.376 4.716 4.340 -0.000 0.000 0.263 358 L C -1.740 175.191 176.870 0.101 0.000 0.935 358 L CA -0.448 54.455 54.840 0.105 0.000 0.891 358 L CB 1.806 43.923 42.059 0.097 0.000 1.318 358 L HN -0.064 nan 8.230 nan 0.000 0.409 359 N N 3.733 122.493 118.700 0.101 0.000 2.422 359 N HA 0.265 5.005 4.740 -0.000 0.000 0.264 359 N C -0.250 175.366 175.510 0.178 0.000 1.063 359 N CA -0.136 53.007 53.050 0.155 0.000 0.959 359 N CB 1.634 40.209 38.487 0.146 0.000 1.087 359 N HN 0.518 nan 8.380 nan 0.000 0.483 360 V N 2.595 122.593 119.914 0.140 0.000 2.908 360 V HA 0.362 4.482 4.120 -0.000 0.000 0.369 360 V C -0.667 175.299 176.094 -0.212 0.000 1.259 360 V CA -0.345 61.937 62.300 -0.031 0.000 1.406 360 V CB -1.396 30.363 31.823 -0.107 0.000 1.475 360 V HN 0.520 nan 8.190 nan 0.000 0.587 361 Y N -0.194 120.118 120.300 0.020 0.000 2.738 361 Y HA 0.416 4.966 4.550 -0.000 0.000 0.249 361 Y C 1.818 177.733 175.900 0.025 0.000 1.157 361 Y CA -0.834 57.272 58.100 0.010 0.000 1.189 361 Y CB 0.629 39.103 38.460 0.023 0.000 1.262 361 Y HN 0.197 nan 8.280 nan 0.000 0.554 362 K N 0.330 120.792 120.400 0.104 0.000 2.020 362 K HA -0.169 4.151 4.320 -0.000 0.000 0.212 362 K C -0.924 175.750 176.600 0.123 0.000 1.050 362 K CA 1.950 58.294 56.287 0.094 0.000 0.929 362 K CB -1.312 31.204 32.500 0.027 0.000 0.714 362 K HN 0.243 nan 8.250 nan 0.000 0.443 363 P HA -0.181 nan 4.420 nan 0.000 0.215 363 P C 1.664 179.013 177.300 0.083 0.000 1.157 363 P CA 0.941 64.057 63.100 0.026 0.000 0.868 363 P CB 0.070 31.637 31.700 -0.222 0.000 0.788 364 V N -1.333 118.598 119.914 0.029 0.000 2.548 364 V HA -0.204 3.916 4.120 -0.000 0.000 0.249 364 V C 2.060 178.268 176.094 0.190 0.000 1.055 364 V CA 1.648 64.005 62.300 0.095 0.000 1.065 364 V CB -0.889 31.013 31.823 0.131 0.000 0.681 364 V HN 0.019 nan 8.190 nan 0.000 0.462 365 M N -0.352 119.356 119.600 0.180 0.000 2.132 365 M HA -0.089 4.391 4.480 -0.000 0.000 0.263 365 M C 2.337 178.713 176.300 0.127 0.000 1.065 365 M CA 2.115 57.511 55.300 0.160 0.000 1.122 365 M CB -0.549 32.158 32.600 0.178 0.000 1.365 365 M HN 0.451 nan 8.290 nan 0.000 0.411 366 A N -0.537 122.373 122.820 0.149 0.000 1.898 366 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 366 A C 2.006 179.629 177.584 0.065 0.000 1.181 366 A CA 1.323 53.422 52.037 0.103 0.000 0.620 366 A CB -1.053 18.030 19.000 0.138 0.000 0.819 366 A HN 0.569 nan 8.150 nan 0.000 0.442 367 Y N 1.247 121.585 120.300 0.062 0.000 2.114 367 Y HA -0.197 4.353 4.550 -0.000 0.000 0.284 367 Y C 2.662 178.607 175.900 0.075 0.000 1.143 367 Y CA 1.938 60.072 58.100 0.057 0.000 1.135 367 Y CB -0.518 37.966 38.460 0.040 0.000 0.980 367 Y HN 0.273 nan 8.280 nan 0.000 0.499 368 S N -0.636 115.007 115.700 -0.094 0.000 2.419 368 S HA -0.162 4.308 4.470 -0.000 0.000 0.233 368 S C 1.850 176.363 174.600 -0.146 0.000 1.016 368 S CA 1.578 59.712 58.200 -0.109 0.000 0.974 368 S CB -0.477 62.798 63.200 0.125 0.000 0.786 368 S HN 0.609 nan 8.310 nan 0.000 0.492 369 T N 2.515 117.006 114.554 -0.104 0.000 2.812 369 T HA 0.126 4.476 4.350 -0.000 0.000 0.264 369 T C 1.743 176.357 174.700 -0.144 0.000 1.042 369 T CA 0.739 62.782 62.100 -0.095 0.000 1.140 369 T CB -0.294 68.537 68.868 -0.062 0.000 0.870 369 T HN 0.249 nan 8.240 nan 0.000 0.445 370 L N 0.848 121.958 121.223 -0.188 0.000 2.093 370 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 370 L C 2.815 179.546 176.870 -0.231 0.000 1.085 370 L CA 1.296 56.023 54.840 -0.187 0.000 0.755 370 L CB -0.457 41.505 42.059 -0.162 0.000 0.904 370 L HN 0.346 nan 8.230 nan 0.000 0.435 371 E N -0.012 119.954 120.200 -0.390 0.000 2.077 371 E HA -0.207 4.142 4.350 -0.000 0.000 0.193 371 E C 2.192 178.701 176.600 -0.151 0.000 0.989 371 E CA 1.588 57.795 56.400 -0.321 0.000 0.800 371 E CB 0.137 29.566 29.700 -0.451 0.000 0.746 371 E HN 0.404 nan 8.360 nan 0.000 0.452 372 S N 0.639 116.261 115.700 -0.130 0.000 2.368 372 S HA -0.137 4.333 4.470 -0.000 0.000 0.225 372 S C 1.990 176.549 174.600 -0.068 0.000 1.030 372 S CA 1.099 59.257 58.200 -0.070 0.000 0.999 372 S CB -0.222 62.943 63.200 -0.059 0.000 0.844 372 S HN 0.292 nan 8.310 nan 0.000 0.459 373 I N 2.108 122.623 120.570 -0.091 0.000 2.179 373 I HA -0.207 3.963 4.170 -0.000 0.000 0.242 373 I C 2.186 178.258 176.117 -0.074 0.000 1.088 373 I CA 0.973 62.219 61.300 -0.090 0.000 1.357 373 I CB -0.414 37.517 38.000 -0.115 0.000 1.051 373 I HN 0.248 nan 8.210 nan 0.000 0.409 374 N N 0.746 119.401 118.700 -0.075 0.000 2.142 374 N HA -0.084 4.656 4.740 -0.000 0.000 0.186 374 N C 1.981 177.472 175.510 -0.032 0.000 1.023 374 N CA 1.219 54.238 53.050 -0.053 0.000 0.852 374 N CB -0.276 38.179 38.487 -0.053 0.000 0.998 374 N HN 0.314 nan 8.380 nan 0.000 0.424 375 L N 0.652 121.856 121.223 -0.031 0.000 2.056 375 L HA -0.067 4.273 4.340 -0.000 0.000 0.207 375 L C 2.277 179.144 176.870 -0.005 0.000 1.078 375 L CA 0.702 55.536 54.840 -0.010 0.000 0.749 375 L CB -0.379 41.678 42.059 -0.003 0.000 0.901 375 L HN 0.110 nan 8.230 nan 0.000 0.433 376 L N -0.494 120.721 121.223 -0.013 0.000 2.056 376 L HA -0.182 4.158 4.340 -0.000 0.000 0.207 376 L C 2.876 179.744 176.870 -0.003 0.000 1.078 376 L CA 1.113 55.948 54.840 -0.008 0.000 0.749 376 L CB -0.637 41.415 42.059 -0.013 0.000 0.901 376 L HN 0.235 nan 8.230 nan 0.000 0.433 377 A N -0.115 122.698 122.820 -0.013 0.000 1.902 377 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 377 A C 1.906 179.494 177.584 0.006 0.000 1.181 377 A CA 2.061 54.093 52.037 -0.008 0.000 0.623 377 A CB -0.535 18.450 19.000 -0.024 0.000 0.818 377 A HN 0.347 nan 8.150 nan 0.000 0.443 378 D N 0.025 120.429 120.400 0.007 0.000 2.084 378 D HA -0.060 4.580 4.640 -0.000 0.000 0.194 378 D C 2.285 178.610 176.300 0.041 0.000 0.990 378 D CA 1.801 55.814 54.000 0.022 0.000 0.826 378 D CB -0.549 40.263 40.800 0.019 0.000 0.971 378 D HN 0.403 nan 8.370 nan 0.000 0.453 379 A N 0.463 123.306 122.820 0.038 0.000 1.930 379 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 379 A C 2.521 180.157 177.584 0.087 0.000 1.175 379 A CA 1.094 53.166 52.037 0.058 0.000 0.627 379 A CB -0.676 18.340 19.000 0.026 0.000 0.815 379 A HN 0.144 nan 8.150 nan 0.000 0.443 380 V N -0.183 119.765 119.914 0.056 0.000 2.358 380 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 380 V C 3.051 179.205 176.094 0.099 0.000 1.047 380 V CA 1.884 64.232 62.300 0.080 0.000 1.035 380 V CB -1.127 30.718 31.823 0.037 0.000 0.658 380 V HN 0.605 nan 8.190 nan 0.000 0.452 381 A N -0.896 121.954 122.820 0.050 0.000 1.933 381 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 381 A C 2.551 180.138 177.584 0.005 0.000 1.175 381 A CA 2.230 54.274 52.037 0.013 0.000 0.628 381 A CB -0.719 18.282 19.000 0.002 0.000 0.814 381 A HN 0.473 nan 8.150 nan 0.000 0.444 382 S N -1.528 114.216 115.700 0.073 0.000 2.355 382 S HA -0.142 4.328 4.470 -0.000 0.000 0.222 382 S C 1.769 176.457 174.600 0.146 0.000 1.031 382 S CA 1.514 59.797 58.200 0.138 0.000 0.993 382 S CB -0.512 62.808 63.200 0.200 0.000 0.859 382 S HN 0.602 nan 8.310 nan 0.000 0.453 383 F N 2.481 122.443 119.950 0.019 0.000 2.126 383 F HA -0.088 4.439 4.527 -0.000 0.000 0.299 383 F C 2.071 177.848 175.800 -0.038 0.000 1.096 383 F CA 2.089 60.094 58.000 0.009 0.000 1.255 383 F CB -0.673 38.324 39.000 -0.006 0.000 0.997 383 F HN 0.263 nan 8.300 nan 0.000 0.479 384 D N 0.360 120.712 120.400 -0.080 0.000 2.078 384 D HA -0.176 4.464 4.640 -0.000 0.000 0.193 384 D C 2.271 178.414 176.300 -0.262 0.000 0.990 384 D CA 1.772 55.635 54.000 -0.228 0.000 0.827 384 D CB -0.556 40.168 40.800 -0.127 0.000 0.975 384 D HN 0.317 nan 8.370 nan 0.000 0.451 385 A N -0.309 122.355 122.820 -0.259 0.000 1.930 385 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 385 A C 1.873 179.225 177.584 -0.385 0.000 1.175 385 A CA 1.337 53.158 52.037 -0.361 0.000 0.627 385 A CB -0.668 18.028 19.000 -0.508 0.000 0.815 385 A HN 0.411 nan 8.150 nan 0.000 0.443 386 H N -2.103 116.910 119.070 -0.096 0.000 2.551 386 H HA 0.405 4.961 4.556 -0.000 0.000 0.271 386 H C 1.261 176.514 175.328 -0.126 0.000 0.984 386 H CA 0.829 56.827 56.048 -0.083 0.000 1.164 386 H CB 0.556 30.294 29.762 -0.041 0.000 1.437 386 H HN 0.502 nan 8.280 nan 0.000 0.550 387 L N -1.350 119.775 121.223 -0.163 0.000 2.230 387 L HA 0.287 4.627 4.340 -0.000 0.000 0.164 387 L C 2.103 178.799 176.870 -0.290 0.000 1.237 387 L CA 0.770 55.466 54.840 -0.240 0.000 1.030 387 L CB -0.611 41.236 42.059 -0.354 0.000 2.103 387 L HN 0.007 nan 8.230 nan 0.000 0.490 388 A N 0.225 122.715 122.820 -0.550 0.000 1.903 388 A HA -0.309 4.011 4.320 -0.000 0.000 0.219 388 A C 1.889 179.422 177.584 -0.084 0.000 1.191 388 A CA 2.397 54.250 52.037 -0.307 0.000 0.638 388 A CB -0.810 17.880 19.000 -0.516 0.000 0.823 388 A HN 0.688 nan 8.150 nan 0.000 0.451 389 Q N -1.326 118.395 119.800 -0.132 0.000 2.364 389 Q HA -0.040 4.300 4.340 -0.000 0.000 0.207 389 Q C 1.604 177.605 176.000 0.001 0.000 0.970 389 Q CA 0.783 56.550 55.803 -0.059 0.000 0.888 389 Q CB -0.190 28.494 28.738 -0.090 0.000 0.951 389 Q HN 0.684 nan 8.270 nan 0.000 0.469 390 G N -0.315 108.486 108.800 0.002 0.000 3.277 390 G HA2 0.207 4.167 3.960 -0.000 0.000 0.243 390 G HA3 0.207 4.167 3.960 -0.000 0.000 0.243 390 G C 0.246 175.196 174.900 0.084 0.000 1.107 390 G CA -0.414 44.709 45.100 0.038 0.000 0.771 390 G HN 0.100 nan 8.290 nan 0.000 0.544 391 I N 1.705 122.356 120.570 0.135 0.000 2.683 391 I HA 0.134 4.304 4.170 -0.000 0.000 0.286 391 I C -0.243 176.011 176.117 0.228 0.000 1.175 391 I CA 0.425 61.840 61.300 0.191 0.000 1.429 391 I CB 0.780 38.964 38.000 0.307 0.000 1.371 391 I HN -0.009 nan 8.210 nan 0.000 0.569 392 E N 8.153 128.400 120.200 0.078 0.000 2.340 392 E HA 0.475 4.825 4.350 -0.000 0.000 0.273 392 E C -2.496 173.965 176.600 -0.232 0.000 0.891 392 E CA -1.886 54.480 56.400 -0.057 0.000 0.757 392 E CB 2.231 31.930 29.700 -0.001 0.000 1.231 392 E HN 0.239 nan 8.360 nan 0.000 0.439 393 P HA 0.171 nan 4.420 nan 0.000 0.281 393 P C -0.275 176.903 177.300 -0.203 0.000 1.249 393 P CA -0.523 62.352 63.100 -0.375 0.000 0.810 393 P CB 0.887 32.252 31.700 -0.559 0.000 1.008 394 N N 2.563 121.174 118.700 -0.148 0.000 2.955 394 N HA 0.117 4.857 4.740 -0.000 0.000 0.242 394 N C 1.279 176.718 175.510 -0.118 0.000 1.123 394 N CA -0.269 52.715 53.050 -0.111 0.000 0.949 394 N CB -0.397 38.032 38.487 -0.095 0.000 1.214 394 N HN 0.297 nan 8.380 nan 0.000 0.504 395 L N 1.341 122.498 121.223 -0.110 0.000 2.021 395 L HA -0.244 4.096 4.340 -0.000 0.000 0.215 395 L C 1.966 178.781 176.870 -0.092 0.000 1.074 395 L CA 1.560 56.344 54.840 -0.094 0.000 0.760 395 L CB -0.207 41.811 42.059 -0.069 0.000 0.889 395 L HN 0.499 nan 8.230 nan 0.000 0.433 396 E N -0.297 119.851 120.200 -0.087 0.000 2.058 396 E HA -0.270 4.080 4.350 -0.000 0.000 0.194 396 E C 2.295 178.804 176.600 -0.152 0.000 0.997 396 E CA 1.232 57.578 56.400 -0.091 0.000 0.801 396 E CB -0.122 29.539 29.700 -0.066 0.000 0.746 396 E HN 0.232 nan 8.360 nan 0.000 0.450 397 R N 1.286 121.666 120.500 -0.200 0.000 2.075 397 R HA -0.076 4.264 4.340 -0.000 0.000 0.232 397 R C 2.076 178.069 176.300 -0.513 0.000 1.126 397 R CA 1.130 56.999 56.100 -0.385 0.000 0.963 397 R CB -0.530 29.571 30.300 -0.331 0.000 0.858 397 R HN 0.173 nan 8.270 nan 0.000 0.435 398 I N 0.361 120.770 120.570 -0.269 0.000 2.163 398 I HA -0.249 3.921 4.170 -0.000 0.000 0.243 398 I C 2.154 178.207 176.117 -0.105 0.000 1.085 398 I CA 1.698 62.908 61.300 -0.150 0.000 1.347 398 I CB -0.337 37.614 38.000 -0.082 0.000 1.044 398 I HN 0.251 nan 8.210 nan 0.000 0.408 399 E N 1.169 121.308 120.200 -0.102 0.000 2.106 399 E HA -0.260 4.090 4.350 -0.000 0.000 0.192 399 E C 1.981 178.555 176.600 -0.043 0.000 0.984 399 E CA 1.356 57.727 56.400 -0.048 0.000 0.806 399 E CB -0.144 29.533 29.700 -0.039 0.000 0.750 399 E HN 0.415 nan 8.360 nan 0.000 0.458 400 E N -0.838 119.289 120.200 -0.122 0.000 2.058 400 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 400 E C 1.912 178.548 176.600 0.061 0.000 0.997 400 E CA 1.409 57.760 56.400 -0.082 0.000 0.801 400 E CB -0.290 29.297 29.700 -0.188 0.000 0.746 400 E HN 0.548 nan 8.360 nan 0.000 0.450 401 Y N -0.299 120.008 120.300 0.012 0.000 2.163 401 Y HA -0.189 4.361 4.550 -0.000 0.000 0.288 401 Y C 2.514 178.420 175.900 0.010 0.000 1.136 401 Y CA 0.103 58.209 58.100 0.011 0.000 1.147 401 Y CB -0.090 38.376 38.460 0.010 0.000 0.987 401 Y HN 0.174 nan 8.280 nan 0.000 0.509 402 L N 0.607 121.932 121.223 0.170 0.000 2.042 402 L HA -0.260 4.080 4.340 -0.000 0.000 0.210 402 L C 2.193 179.112 176.870 0.081 0.000 1.076 402 L CA 1.768 56.667 54.840 0.098 0.000 0.749 402 L CB -0.791 41.305 42.059 0.061 0.000 0.893 402 L HN 0.184 nan 8.230 nan 0.000 0.432 403 Q N -0.070 119.779 119.800 0.080 0.000 2.297 403 Q HA -0.194 4.146 4.340 -0.000 0.000 0.208 403 Q C 1.913 177.957 176.000 0.073 0.000 0.981 403 Q CA 1.315 57.165 55.803 0.079 0.000 0.876 403 Q CB -0.180 28.596 28.738 0.064 0.000 0.921 403 Q HN 0.610 nan 8.270 nan 0.000 0.446 404 K N 0.252 120.698 120.400 0.078 0.000 2.367 404 K HA 0.060 4.380 4.320 -0.000 0.000 0.194 404 K C 0.624 177.251 176.600 0.045 0.000 1.027 404 K CA -0.307 56.016 56.287 0.061 0.000 1.075 404 K CB 0.303 32.846 32.500 0.071 0.000 0.845 404 K HN 0.045 nan 8.250 nan 0.000 0.529 405 N N 2.763 121.492 118.700 0.048 0.000 2.468 405 N HA -0.007 4.733 4.740 -0.000 0.000 0.265 405 N C -1.626 173.897 175.510 0.021 0.000 1.199 405 N CA -1.129 51.938 53.050 0.030 0.000 0.928 405 N CB 1.171 39.676 38.487 0.030 0.000 1.059 405 N HN -0.052 nan 8.380 nan 0.000 0.467 406 P HA -0.151 nan 4.420 nan 0.000 0.219 406 P C 1.503 178.802 177.300 -0.002 0.000 1.146 406 P CA 0.875 63.979 63.100 0.007 0.000 0.808 406 P CB 0.288 31.991 31.700 0.005 0.000 0.779 407 M N -0.608 118.990 119.600 -0.003 0.000 2.213 407 M HA -0.060 4.420 4.480 -0.000 0.000 0.263 407 M C 2.229 178.515 176.300 -0.023 0.000 1.062 407 M CA 1.222 56.514 55.300 -0.013 0.000 1.105 407 M CB -1.397 31.195 32.600 -0.012 0.000 1.385 407 M HN 0.004 nan 8.290 nan 0.000 0.417 408 L N -0.965 120.251 121.223 -0.013 0.000 2.376 408 L HA -0.082 4.258 4.340 -0.000 0.000 0.219 408 L C 2.224 179.078 176.870 -0.027 0.000 1.133 408 L CA 0.611 55.438 54.840 -0.023 0.000 0.816 408 L CB -0.745 41.321 42.059 0.010 0.000 0.933 408 L HN 0.207 nan 8.230 nan 0.000 0.449 409 A N -0.330 122.482 122.820 -0.014 0.000 2.238 409 A HA -0.035 4.285 4.320 -0.000 0.000 0.210 409 A C 2.276 179.820 177.584 -0.067 0.000 1.179 409 A CA 0.974 53.000 52.037 -0.018 0.000 0.827 409 A CB -0.483 18.516 19.000 -0.002 0.000 0.856 409 A HN 0.444 nan 8.150 nan 0.000 0.488 410 T N -2.758 111.753 114.554 -0.073 0.000 2.904 410 T HA 0.108 4.458 4.350 -0.000 0.000 0.267 410 T C 1.793 176.416 174.700 -0.128 0.000 1.059 410 T CA 1.262 63.299 62.100 -0.105 0.000 1.137 410 T CB -0.340 68.490 68.868 -0.063 0.000 0.879 410 T HN 0.436 nan 8.240 nan 0.000 0.467 411 A N 0.876 123.633 122.820 -0.104 0.000 2.119 411 A HA 0.361 4.681 4.320 -0.000 0.000 0.217 411 A C 2.272 179.790 177.584 -0.110 0.000 1.153 411 A CA 0.604 52.577 52.037 -0.106 0.000 0.692 411 A CB -0.636 18.294 19.000 -0.118 0.000 0.799 411 A HN 0.568 nan 8.150 nan 0.000 0.458 412 L N -0.898 120.262 121.223 -0.106 0.000 2.202 412 L HA -0.039 4.301 4.340 -0.000 0.000 0.205 412 L C 2.006 178.801 176.870 -0.124 0.000 1.083 412 L CA 0.404 55.203 54.840 -0.070 0.000 0.790 412 L CB -0.536 41.519 42.059 -0.006 0.000 0.942 412 L HN 0.303 nan 8.230 nan 0.000 0.452 413 N N 1.195 119.739 118.700 -0.260 0.000 2.137 413 N HA -0.185 4.555 4.740 -0.000 0.000 0.190 413 N C 1.045 176.275 175.510 -0.466 0.000 1.017 413 N CA 1.389 54.106 53.050 -0.555 0.000 0.859 413 N CB -0.096 37.725 38.487 -1.111 0.000 1.002 413 N HN 0.400 nan 8.380 nan 0.000 0.428 414 K N -0.115 120.120 120.400 -0.275 0.000 2.493 414 K HA 0.341 4.661 4.320 -0.000 0.000 0.207 414 K C 0.705 177.283 176.600 -0.036 0.000 1.033 414 K CA -0.186 56.049 56.287 -0.088 0.000 1.161 414 K CB 0.920 33.393 32.500 -0.045 0.000 0.873 414 K HN 0.068 nan 8.250 nan 0.000 0.491 415 A N 0.666 123.461 122.820 -0.041 0.000 2.066 415 A HA 0.203 4.523 4.320 -0.000 0.000 0.198 415 A C 1.391 178.984 177.584 0.015 0.000 1.405 415 A CA -0.064 51.966 52.037 -0.012 0.000 0.973 415 A CB 0.215 19.201 19.000 -0.022 0.000 1.026 415 A HN 0.326 nan 8.150 nan 0.000 0.474 416 I N -5.149 115.436 120.570 0.026 0.000 4.453 416 I HA 0.589 4.759 4.170 -0.000 0.000 0.342 416 I C 0.487 176.648 176.117 0.073 0.000 1.341 416 I CA 0.019 61.352 61.300 0.054 0.000 1.217 416 I CB 0.782 38.843 38.000 0.100 0.000 1.545 416 I HN 0.545 nan 8.210 nan 0.000 0.557 417 G N 0.952 109.794 108.800 0.069 0.000 2.617 417 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.686 417 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.686 417 G C -0.597 174.380 174.900 0.128 0.000 1.214 417 G CA -0.342 44.841 45.100 0.139 0.000 0.796 417 G HN 0.096 nan 8.290 nan 0.000 0.654 418 Y N 0.207 120.533 120.300 0.044 0.000 2.263 418 Y HA 0.010 4.560 4.550 -0.000 0.000 0.292 418 Y C 2.663 178.592 175.900 0.048 0.000 1.130 418 Y CA 1.923 60.047 58.100 0.041 0.000 1.179 418 Y CB 0.071 38.548 38.460 0.028 0.000 0.998 418 Y HN 0.604 nan 8.280 nan 0.000 0.532 419 D N -0.049 120.480 120.400 0.214 0.000 2.120 419 D HA -0.097 4.543 4.640 -0.000 0.000 0.202 419 D C 1.672 178.059 176.300 0.146 0.000 0.972 419 D CA 1.035 55.124 54.000 0.148 0.000 0.837 419 D CB -0.088 40.788 40.800 0.126 0.000 0.989 419 D HN 0.165 nan 8.370 nan 0.000 0.469 420 K N 0.794 121.309 120.400 0.192 0.000 2.515 420 K HA 0.067 4.386 4.320 -0.000 0.000 0.196 420 K C 1.441 178.149 176.600 0.181 0.000 1.038 420 K CA 0.316 56.786 56.287 0.306 0.000 0.967 420 K CB 0.003 32.730 32.500 0.378 0.000 0.780 420 K HN 0.066 nan 8.250 nan 0.000 0.483 421 A N -0.113 122.766 122.820 0.098 0.000 1.993 421 A HA 0.331 4.651 4.320 -0.000 0.000 0.207 421 A C 2.110 179.705 177.584 0.017 0.000 1.224 421 A CA 0.651 52.712 52.037 0.039 0.000 0.749 421 A CB -0.252 18.733 19.000 -0.026 0.000 0.884 421 A HN 0.191 nan 8.150 nan 0.000 0.467 422 A N 0.001 122.843 122.820 0.036 0.000 2.066 422 A HA -0.061 4.259 4.320 -0.000 0.000 0.218 422 A C 1.860 179.450 177.584 0.009 0.000 1.157 422 A CA 1.572 53.627 52.037 0.031 0.000 0.670 422 A CB -0.366 18.670 19.000 0.060 0.000 0.804 422 A HN 0.631 nan 8.150 nan 0.000 0.453 423 E N 0.066 120.264 120.200 -0.002 0.000 2.152 423 E HA -0.088 4.262 4.350 -0.000 0.000 0.192 423 E C 1.583 178.123 176.600 -0.098 0.000 0.983 423 E CA 0.837 57.209 56.400 -0.047 0.000 0.818 423 E CB -0.168 29.495 29.700 -0.061 0.000 0.758 423 E HN 0.673 nan 8.360 nan 0.000 0.467 424 I N 0.703 121.208 120.570 -0.108 0.000 2.756 424 I HA -0.162 4.008 4.170 -0.000 0.000 0.262 424 I C 1.808 177.891 176.117 -0.057 0.000 1.225 424 I CA 0.259 61.491 61.300 -0.114 0.000 1.472 424 I CB 0.180 38.133 38.000 -0.078 0.000 1.094 424 I HN 0.061 nan 8.210 nan 0.000 0.454 425 V N 0.506 120.401 119.914 -0.031 0.000 2.951 425 V HA -0.103 4.017 4.120 -0.000 0.000 0.255 425 V C 1.942 178.026 176.094 -0.017 0.000 1.088 425 V CA 1.259 63.552 62.300 -0.012 0.000 1.109 425 V CB -0.491 31.333 31.823 0.002 0.000 0.724 425 V HN 0.370 nan 8.190 nan 0.000 0.471 426 K N -0.012 120.372 120.400 -0.027 0.000 2.404 426 K HA 0.060 4.380 4.320 -0.000 0.000 0.194 426 K C 1.844 178.423 176.600 -0.035 0.000 1.023 426 K CA 0.209 56.482 56.287 -0.024 0.000 1.094 426 K CB 0.295 32.783 32.500 -0.020 0.000 0.841 426 K HN 0.358 nan 8.250 nan 0.000 0.523 427 K N 0.587 120.956 120.400 -0.051 0.000 2.273 427 K HA 0.161 4.481 4.320 -0.000 0.000 0.206 427 K C 1.076 177.645 176.600 -0.051 0.000 1.072 427 K CA 0.348 56.599 56.287 -0.061 0.000 0.953 427 K CB 0.331 32.772 32.500 -0.097 0.000 1.043 427 K HN -0.006 nan 8.250 nan 0.000 0.477 428 A N 1.750 124.539 122.820 -0.052 0.000 2.543 428 A HA 0.215 4.535 4.320 -0.000 0.000 0.258 428 A C 0.712 178.286 177.584 -0.018 0.000 1.391 428 A CA 0.128 52.140 52.037 -0.042 0.000 1.066 428 A CB -0.307 18.663 19.000 -0.051 0.000 0.972 428 A HN 0.386 nan 8.150 nan 0.000 0.560 429 L N -2.034 119.180 121.223 -0.014 0.000 2.884 429 L HA 0.431 4.771 4.340 -0.000 0.000 0.155 429 L C 0.361 177.230 176.870 -0.002 0.000 1.296 429 L CA 0.743 55.582 54.840 -0.001 0.000 0.946 429 L CB -0.175 41.885 42.059 0.001 0.000 1.862 429 L HN 0.118 nan 8.230 nan 0.000 0.529 434 T N 2.664 117.192 114.554 -0.043 0.000 2.897 434 T HA 0.412 4.762 4.350 -0.000 0.000 0.294 434 T C 1.648 176.289 174.700 -0.099 0.000 1.004 434 T CA -0.225 61.844 62.100 -0.051 0.000 1.106 434 T CB 0.365 69.197 68.868 -0.061 0.000 0.949 434 T HN 0.223 nan 8.240 nan 0.000 0.520 435 L N 3.748 124.928 121.223 -0.072 0.000 2.131 435 L HA 0.003 4.343 4.340 -0.000 0.000 0.210 435 L C 2.740 179.333 176.870 -0.462 0.000 1.092 435 L CA 1.265 56.039 54.840 -0.109 0.000 0.759 435 L CB -0.405 41.720 42.059 0.110 0.000 0.903 435 L HN 0.714 nan 8.230 nan 0.000 0.435 436 K N -0.039 119.940 120.400 -0.701 0.000 2.280 436 K HA -0.240 4.080 4.320 -0.000 0.000 0.202 436 K C 2.107 178.345 176.600 -0.603 0.000 1.047 436 K CA 1.153 56.694 56.287 -1.244 0.000 0.942 436 K CB 0.209 32.297 32.500 -0.686 0.000 0.739 436 K HN 0.146 nan 8.250 nan 0.000 0.457 437 Q N -0.089 119.503 119.800 -0.346 0.000 2.165 437 Q HA 0.129 4.469 4.340 -0.000 0.000 0.197 437 Q C 1.734 177.625 176.000 -0.183 0.000 0.952 437 Q CA 1.345 57.023 55.803 -0.209 0.000 0.848 437 Q CB -0.087 28.570 28.738 -0.135 0.000 0.931 437 Q HN 0.318 nan 8.270 nan 0.000 0.470 438 A N 0.620 123.329 122.820 -0.185 0.000 1.908 438 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 438 A C 2.257 179.738 177.584 -0.172 0.000 1.181 438 A CA 2.018 53.961 52.037 -0.157 0.000 0.627 438 A CB -1.216 17.700 19.000 -0.140 0.000 0.818 438 A HN 0.488 nan 8.150 nan 0.000 0.445 439 A N -0.673 122.031 122.820 -0.193 0.000 1.972 439 A HA 0.025 4.345 4.320 -0.000 0.000 0.219 439 A C 2.158 179.708 177.584 -0.056 0.000 1.169 439 A CA 1.431 53.401 52.037 -0.112 0.000 0.635 439 A CB -0.470 18.483 19.000 -0.078 0.000 0.810 439 A HN 0.487 nan 8.150 nan 0.000 0.446 440 L N -0.978 120.181 121.223 -0.107 0.000 2.068 440 L HA -0.124 4.216 4.340 -0.000 0.000 0.204 440 L C 2.491 179.344 176.870 -0.027 0.000 1.076 440 L CA 1.341 56.148 54.840 -0.055 0.000 0.753 440 L CB -0.589 41.420 42.059 -0.084 0.000 0.910 440 L HN 0.424 nan 8.230 nan 0.000 0.439 441 E N 0.205 120.373 120.200 -0.052 0.000 2.265 441 E HA -0.185 4.165 4.350 -0.000 0.000 0.196 441 E C 2.025 178.619 176.600 -0.011 0.000 0.996 441 E CA 0.928 57.307 56.400 -0.035 0.000 0.832 441 E CB -0.005 29.663 29.700 -0.054 0.000 0.756 441 E HN 0.506 nan 8.360 nan 0.000 0.491 442 L N -0.859 120.355 121.223 -0.015 0.000 2.585 442 L HA 0.188 4.528 4.340 -0.000 0.000 0.226 442 L C 1.614 178.646 176.870 0.270 0.000 1.113 442 L CA 0.332 55.204 54.840 0.054 0.000 0.876 442 L CB 0.134 42.040 42.059 -0.255 0.000 1.072 442 L HN 0.278 nan 8.230 nan 0.000 0.468 443 G N -0.570 108.334 108.800 0.173 0.000 2.220 443 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.269 443 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.269 443 G C 0.657 175.684 174.900 0.211 0.000 0.977 443 G CA 0.641 45.835 45.100 0.157 0.000 0.634 443 G HN 0.276 nan 8.290 nan 0.000 0.539 444 Y N -1.005 119.301 120.300 0.009 0.000 2.384 444 Y HA 0.365 4.914 4.550 -0.000 0.000 0.289 444 Y C 1.465 177.386 175.900 0.034 0.000 1.152 444 Y CA 1.536 59.649 58.100 0.021 0.000 1.258 444 Y CB -0.086 38.388 38.460 0.024 0.000 0.979 444 Y HN 0.517 nan 8.280 nan 0.000 0.549 445 L N -2.169 119.170 121.223 0.193 0.000 2.724 445 L HA 0.348 4.688 4.340 -0.000 0.000 0.258 445 L C -0.510 176.421 176.870 0.101 0.000 0.967 445 L CA -0.599 54.327 54.840 0.144 0.000 0.891 445 L CB 1.738 43.917 42.059 0.200 0.000 1.456 445 L HN -0.227 nan 8.230 nan 0.000 0.416 446 T N 0.265 114.875 114.554 0.094 0.000 2.902 446 T HA 0.317 4.667 4.350 -0.000 0.000 0.280 446 T C 1.000 175.756 174.700 0.095 0.000 0.992 446 T CA 0.264 62.404 62.100 0.068 0.000 1.015 446 T CB 0.887 69.788 68.868 0.055 0.000 1.044 446 T HN 0.770 nan 8.240 nan 0.000 0.520 447 E N 2.282 122.516 120.200 0.055 0.000 2.204 447 E HA -0.169 4.180 4.350 -0.000 0.000 0.195 447 E C 1.333 178.013 176.600 0.134 0.000 0.990 447 E CA 1.396 57.841 56.400 0.076 0.000 0.821 447 E CB -0.232 29.481 29.700 0.021 0.000 0.750 447 E HN 0.860 nan 8.360 nan 0.000 0.477 448 E N 1.017 121.272 120.200 0.093 0.000 2.046 448 E HA -0.118 4.232 4.350 -0.000 0.000 0.190 448 E C 2.096 178.747 176.600 0.086 0.000 0.982 448 E CA 1.212 57.658 56.400 0.077 0.000 0.800 448 E CB -0.066 29.664 29.700 0.050 0.000 0.756 448 E HN 0.438 nan 8.360 nan 0.000 0.449 449 E N 0.259 120.516 120.200 0.095 0.000 2.152 449 E HA -0.141 4.209 4.350 -0.000 0.000 0.192 449 E C 1.747 178.408 176.600 0.101 0.000 0.983 449 E CA 0.379 56.827 56.400 0.080 0.000 0.818 449 E CB -0.111 29.634 29.700 0.076 0.000 0.758 449 E HN 0.139 nan 8.360 nan 0.000 0.467 450 F N 2.818 122.774 119.950 0.010 0.000 2.026 450 F HA -0.240 4.287 4.527 -0.000 0.000 0.296 450 F C 1.714 177.516 175.800 0.003 0.000 1.133 450 F CA 1.770 59.774 58.000 0.007 0.000 1.188 450 F CB -0.150 38.855 39.000 0.007 0.000 0.968 450 F HN -0.096 nan 8.300 nan 0.000 0.476 451 D N -0.200 120.249 120.400 0.081 0.000 2.389 451 D HA -0.174 4.466 4.640 -0.000 0.000 0.221 451 D C 2.170 178.421 176.300 -0.082 0.000 0.974 451 D CA 0.729 54.710 54.000 -0.031 0.000 0.923 451 D CB -0.370 40.479 40.800 0.081 0.000 0.892 451 D HN 0.411 nan 8.370 nan 0.000 0.518 452 R N 0.179 120.638 120.500 -0.068 0.000 2.189 452 R HA 0.103 4.443 4.340 -0.000 0.000 0.203 452 R C 2.070 178.313 176.300 -0.095 0.000 1.012 452 R CA 0.175 56.241 56.100 -0.057 0.000 1.015 452 R CB 0.282 30.571 30.300 -0.019 0.000 0.938 452 R HN 0.102 nan 8.270 nan 0.000 0.472 453 I N 0.297 120.774 120.570 -0.154 0.000 2.731 453 I HA 0.029 4.199 4.170 -0.000 0.000 0.260 453 I C 0.109 176.080 176.117 -0.243 0.000 1.138 453 I CA 0.252 61.451 61.300 -0.168 0.000 1.461 453 I CB 0.823 38.733 38.000 -0.149 0.000 1.128 453 I HN -0.168 nan 8.210 nan 0.000 0.438 454 V N 3.243 122.908 119.914 -0.415 0.000 2.304 454 V HA 0.219 4.339 4.120 -0.000 0.000 0.269 454 V C -0.171 175.763 176.094 -0.266 0.000 1.036 454 V CA -0.272 61.777 62.300 -0.419 0.000 0.840 454 V CB 1.230 32.583 31.823 -0.783 0.000 1.036 454 V HN -0.047 nan 8.190 nan 0.000 0.466 455 V N 7.913 127.733 119.914 -0.157 0.000 2.276 455 V HA 0.236 4.356 4.120 -0.000 0.000 0.268 455 V C -1.466 174.586 176.094 -0.069 0.000 1.032 455 V CA -1.281 60.961 62.300 -0.096 0.000 0.810 455 V CB 1.251 33.031 31.823 -0.070 0.000 1.060 455 V HN 0.600 nan 8.190 nan 0.000 0.446 456 P HA -0.255 nan 4.420 nan 0.000 0.218 456 P C 1.897 179.179 177.300 -0.031 0.000 1.154 456 P CA 1.337 64.415 63.100 -0.037 0.000 0.872 456 P CB 0.139 31.828 31.700 -0.019 0.000 0.790 457 M N -0.769 118.815 119.600 -0.027 0.000 2.202 457 M HA -0.164 4.316 4.480 -0.000 0.000 0.262 457 M C 1.837 178.122 176.300 -0.026 0.000 1.063 457 M CA 1.705 56.991 55.300 -0.023 0.000 1.097 457 M CB -0.700 31.890 32.600 -0.016 0.000 1.382 457 M HN -0.207 nan 8.290 nan 0.000 0.413 458 R N -0.717 119.765 120.500 -0.029 0.000 2.152 458 R HA -0.071 4.269 4.340 -0.000 0.000 0.232 458 R C 2.048 178.330 176.300 -0.029 0.000 1.117 458 R CA 1.397 57.481 56.100 -0.026 0.000 0.981 458 R CB -0.518 29.764 30.300 -0.029 0.000 0.870 458 R HN 0.417 nan 8.270 nan 0.000 0.451 459 L N -0.488 120.714 121.223 -0.035 0.000 2.162 459 L HA 0.023 4.363 4.340 -0.000 0.000 0.205 459 L C 2.522 179.362 176.870 -0.049 0.000 1.086 459 L CA 0.775 55.592 54.840 -0.039 0.000 0.778 459 L CB -0.387 41.651 42.059 -0.035 0.000 0.928 459 L HN 0.182 nan 8.230 nan 0.000 0.446 460 A N -0.120 122.673 122.820 -0.045 0.000 2.014 460 A HA -0.053 4.267 4.320 -0.000 0.000 0.218 460 A C 1.189 178.733 177.584 -0.067 0.000 1.163 460 A CA 0.994 53.001 52.037 -0.051 0.000 0.652 460 A CB -0.007 18.971 19.000 -0.038 0.000 0.808 460 A HN 0.267 nan 8.150 nan 0.000 0.449 461 K N -0.151 120.215 120.400 -0.057 0.000 2.842 461 K HA 0.207 4.526 4.320 -0.000 0.000 0.176 461 K C -2.320 174.256 176.600 -0.041 0.000 1.080 461 K CA -1.265 54.987 56.287 -0.057 0.000 0.954 461 K CB 1.527 34.010 32.500 -0.029 0.000 1.203 461 K HN 0.195 nan 8.250 nan 0.000 0.611 462 P HA -0.130 nan 4.420 nan 0.000 0.226 462 P C -0.168 177.235 177.300 0.172 0.000 1.153 462 P CA 1.026 64.128 63.100 0.003 0.000 0.777 462 P CB 0.299 31.970 31.700 -0.050 0.000 0.794 463 H N 0.000 119.063 119.070 -0.012 0.000 2.539 463 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 463 H CA 0.000 56.042 56.048 -0.011 0.000 1.023 463 H CB 0.000 29.756 29.762 -0.010 0.000 1.292 463 H HN 0.000 nan 8.280 nan 0.000 0.496