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 1arx_1_A DATA FIRST_RESID 9 DATA SEQUENCE SVTcPGGQST SNSQccVWFD VLDDLQTNFY QGSKcESPVR KILRIVFHDA DATA SEQUENCE IGFSPALTAA GQFGGGGADG SIIAHSNIEL AFPANGGLTD TIEALRAVGI DATA SEQUENCE NHGVSFGDLI QFATAVGMSN cPGSPRLEFL TGRSNSSQPS PPSLIPGPGN DATA SEQUENCE TVTAILDRMG DAGFSPDEVV DLLAAHSLAS QEGLNSAIFR SPLDSTPQVF DATA SEQUENCE DTQFYIETLL KGTTQPGPSL GFAEELSPFP GEFRMRSDAL LARDSRTAcR DATA SEQUENCE WQSMTSSNEV MGQRYRAAMA KMSVLGFDRN ALTDcSDVIP SAVSNNAAPV DATA SEQUENCE IPGGLTVDDI EVScPSEPFP EIATASGPLP SLAPAP 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.614 174.600 0.023 0.000 1.055 9 S CA 0.000 58.211 58.200 0.018 0.000 1.107 9 S CB 0.000 63.211 63.200 0.019 0.000 0.593 10 V N 3.235 123.168 119.914 0.032 0.000 2.397 10 V HA 0.406 4.528 4.120 0.003 0.000 0.262 10 V C 0.359 176.479 176.094 0.044 0.000 1.047 10 V CA 0.018 62.343 62.300 0.042 0.000 1.003 10 V CB -0.458 31.400 31.823 0.059 0.000 1.037 10 V HN 0.878 nan 8.190 nan 0.000 0.480 11 T N 2.041 116.612 114.554 0.029 0.000 2.859 11 T HA 0.561 4.913 4.350 0.003 0.000 0.281 11 T C -0.247 174.463 174.700 0.017 0.000 1.005 11 T CA -0.651 61.456 62.100 0.011 0.000 1.025 11 T CB 1.294 70.158 68.868 -0.006 0.000 0.977 11 T HN 0.551 nan 8.240 nan 0.000 0.458 12 c N 4.134 122.731 118.600 -0.004 0.000 2.364 12 c HA 0.431 5.003 4.570 0.003 0.000 0.356 12 c C -0.646 173.426 174.090 -0.030 0.000 1.201 12 c CA -1.179 55.159 56.329 0.014 0.000 2.227 12 c CB 1.051 43.588 42.510 0.044 0.000 2.387 12 c HN 0.731 nan 8.230 nan 0.000 0.546 13 P HA -0.157 nan 4.420 nan 0.000 0.222 13 P C 1.205 178.484 177.300 -0.034 0.000 1.154 13 P CA 1.911 65.004 63.100 -0.011 0.000 0.874 13 P CB 0.061 31.765 31.700 0.007 0.000 0.787 14 G N -2.643 106.119 108.800 -0.063 0.000 3.262 14 G HA2 0.319 4.280 3.960 0.003 0.000 0.228 14 G HA3 0.319 4.280 3.960 0.003 0.000 0.228 14 G C 1.046 175.875 174.900 -0.119 0.000 1.197 14 G CA 0.348 45.399 45.100 -0.081 0.000 0.819 14 G HN 0.450 nan 8.290 nan 0.000 0.531 15 G N -0.778 107.953 108.800 -0.115 0.000 2.179 15 G HA2 -0.271 3.691 3.960 0.003 0.000 0.260 15 G HA3 -0.271 3.691 3.960 0.003 0.000 0.260 15 G C 0.378 175.187 174.900 -0.151 0.000 0.977 15 G CA 0.389 45.426 45.100 -0.106 0.000 0.641 15 G HN 0.652 nan 8.290 nan 0.000 0.533 16 Q N 0.717 120.348 119.800 -0.282 0.000 2.306 16 Q HA 0.689 5.031 4.340 0.003 0.000 0.241 16 Q C 0.163 176.045 176.000 -0.197 0.000 0.948 16 Q CA 0.061 55.653 55.803 -0.352 0.000 0.886 16 Q CB 1.231 29.434 28.738 -0.892 0.000 1.227 16 Q HN 0.211 nan 8.270 nan 0.000 0.457 17 S N 0.503 116.156 115.700 -0.078 0.000 2.451 17 S HA 0.661 5.133 4.470 0.003 0.000 0.301 17 S C -0.485 174.188 174.600 0.122 0.000 1.116 17 S CA -0.674 57.538 58.200 0.020 0.000 1.093 17 S CB 1.492 64.703 63.200 0.018 0.000 1.017 17 S HN 0.586 nan 8.310 nan 0.000 0.482 18 T N 0.352 115.001 114.554 0.159 0.000 2.864 18 T HA 0.438 4.790 4.350 0.003 0.000 0.289 18 T C 1.189 175.964 174.700 0.126 0.000 1.082 18 T CA -0.304 61.921 62.100 0.209 0.000 1.009 18 T CB 1.088 70.158 68.868 0.337 0.000 1.234 18 T HN 0.512 nan 8.240 nan 0.000 0.526 19 S N 1.252 117.016 115.700 0.106 0.000 2.446 19 S HA 0.196 4.668 4.470 0.003 0.000 0.225 19 S C 0.725 175.361 174.600 0.060 0.000 1.016 19 S CA 0.013 58.253 58.200 0.068 0.000 0.943 19 S CB -0.131 63.099 63.200 0.049 0.000 0.786 19 S HN 0.625 nan 8.310 nan 0.000 0.508 20 N N 0.441 119.185 118.700 0.073 0.000 2.277 20 N HA 0.236 4.978 4.740 0.003 0.000 0.286 20 N C 0.513 176.071 175.510 0.081 0.000 1.140 20 N CA 0.381 53.467 53.050 0.060 0.000 0.799 20 N CB 2.324 40.835 38.487 0.039 0.000 1.596 20 N HN 0.161 nan 8.380 nan 0.000 0.473 21 S N 1.906 117.646 115.700 0.066 0.000 2.419 21 S HA -0.150 4.322 4.470 0.003 0.000 0.233 21 S C 1.277 175.924 174.600 0.078 0.000 1.016 21 S CA 0.952 59.195 58.200 0.072 0.000 0.974 21 S CB -0.177 63.051 63.200 0.047 0.000 0.786 21 S HN 0.679 nan 8.310 nan 0.000 0.492 22 Q N -0.071 119.772 119.800 0.072 0.000 2.364 22 Q HA -0.039 4.302 4.340 0.003 0.000 0.209 22 Q C 1.899 178.004 176.000 0.176 0.000 0.977 22 Q CA 1.321 57.178 55.803 0.090 0.000 0.885 22 Q CB -0.551 28.232 28.738 0.075 0.000 0.941 22 Q HN 0.721 nan 8.270 nan 0.000 0.464 23 c N -1.069 117.638 118.600 0.179 0.000 2.495 23 c HA -0.021 4.551 4.570 0.003 0.000 0.275 23 c C 2.658 176.862 174.090 0.190 0.000 1.392 23 c CA -0.483 55.993 56.329 0.246 0.000 1.766 23 c CB -0.871 41.718 42.510 0.131 0.000 1.933 23 c HN 0.627 nan 8.230 nan 0.000 0.519 24 c N 0.051 118.765 118.600 0.189 0.000 2.413 24 c HA -0.116 4.456 4.570 0.003 0.000 0.277 24 c C 2.795 176.957 174.090 0.120 0.000 1.265 24 c CA 1.362 57.848 56.329 0.262 0.000 1.752 24 c CB -1.440 41.187 42.510 0.195 0.000 1.998 24 c HN 0.548 nan 8.230 nan 0.000 0.489 25 V N -0.564 119.290 119.914 -0.099 0.000 2.594 25 V HA -0.201 3.920 4.120 0.003 0.000 0.253 25 V C 1.834 177.652 176.094 -0.459 0.000 1.069 25 V CA 1.761 63.889 62.300 -0.286 0.000 1.082 25 V CB -0.435 31.117 31.823 -0.453 0.000 0.680 25 V HN 0.792 nan 8.190 nan 0.000 0.469 26 W N -1.082 120.038 121.300 -0.299 0.000 2.465 26 W HA -0.048 4.614 4.660 0.003 0.000 0.268 26 W C 2.024 178.308 176.519 -0.392 0.000 1.242 26 W CA 0.559 57.555 57.345 -0.582 0.000 1.248 26 W CB -0.510 28.541 29.460 -0.681 0.000 1.118 26 W HN 0.272 nan 8.180 nan 0.000 0.587 27 F N 0.412 120.409 119.950 0.078 0.000 2.234 27 F HA -0.178 4.351 4.527 0.003 0.000 0.299 27 F C 2.010 177.831 175.800 0.035 0.000 1.087 27 F CA 1.230 59.287 58.000 0.095 0.000 1.340 27 F CB -0.735 38.311 39.000 0.076 0.000 1.031 27 F HN -0.143 nan 8.300 nan 0.000 0.500 28 D N -0.475 119.978 120.400 0.088 0.000 2.120 28 D HA -0.118 4.524 4.640 0.003 0.000 0.202 28 D C 2.536 178.756 176.300 -0.134 0.000 0.972 28 D CA 1.211 55.230 54.000 0.032 0.000 0.837 28 D CB -0.767 40.069 40.800 0.059 0.000 0.989 28 D HN 0.224 nan 8.370 nan 0.000 0.469 29 V N 1.278 120.912 119.914 -0.467 0.000 2.626 29 V HA -0.154 3.968 4.120 0.003 0.000 0.252 29 V C 2.233 178.355 176.094 0.047 0.000 1.067 29 V CA 0.985 62.959 62.300 -0.543 0.000 1.081 29 V CB -0.313 31.069 31.823 -0.735 0.000 0.686 29 V HN 0.042 nan 8.190 nan 0.000 0.468 30 L N 1.046 122.419 121.223 0.250 0.000 1.989 30 L HA -0.165 4.177 4.340 0.003 0.000 0.211 30 L C 2.245 179.241 176.870 0.209 0.000 1.071 30 L CA 2.763 57.815 54.840 0.353 0.000 0.749 30 L CB -1.114 41.150 42.059 0.341 0.000 0.890 30 L HN 0.367 nan 8.230 nan 0.000 0.431 31 D N -0.484 120.018 120.400 0.170 0.000 2.117 31 D HA -0.214 4.428 4.640 0.003 0.000 0.197 31 D C 1.848 178.232 176.300 0.141 0.000 0.987 31 D CA 1.473 55.559 54.000 0.144 0.000 0.829 31 D CB -0.377 40.501 40.800 0.130 0.000 0.961 31 D HN 0.494 nan 8.370 nan 0.000 0.460 32 D N 0.695 121.179 120.400 0.140 0.000 2.092 32 D HA -0.119 4.523 4.640 0.003 0.000 0.193 32 D C 2.376 178.767 176.300 0.152 0.000 0.994 32 D CA 0.680 54.773 54.000 0.156 0.000 0.828 32 D CB -0.256 40.679 40.800 0.225 0.000 0.963 32 D HN 0.168 nan 8.370 nan 0.000 0.450 33 L N 0.191 121.509 121.223 0.160 0.000 2.017 33 L HA -0.183 4.159 4.340 0.003 0.000 0.208 33 L C 2.781 179.823 176.870 0.288 0.000 1.073 33 L CA 0.978 55.929 54.840 0.186 0.000 0.745 33 L CB -0.553 41.633 42.059 0.212 0.000 0.894 33 L HN 0.079 nan 8.230 nan 0.000 0.432 34 Q N -0.355 119.614 119.800 0.283 0.000 2.084 34 Q HA -0.162 4.180 4.340 0.003 0.000 0.202 34 Q C 2.255 178.372 176.000 0.194 0.000 0.978 34 Q CA 2.144 58.106 55.803 0.265 0.000 0.844 34 Q CB -0.645 28.189 28.738 0.160 0.000 0.898 34 Q HN 0.509 nan 8.270 nan 0.000 0.426 35 T N 0.855 115.498 114.554 0.148 0.000 2.812 35 T HA -0.047 4.305 4.350 0.003 0.000 0.264 35 T C 1.354 176.114 174.700 0.099 0.000 1.042 35 T CA 1.536 63.701 62.100 0.108 0.000 1.140 35 T CB -0.054 68.870 68.868 0.092 0.000 0.870 35 T HN 0.341 nan 8.240 nan 0.000 0.445 36 N N -0.081 118.687 118.700 0.113 0.000 2.530 36 N HA 0.234 4.976 4.740 0.003 0.000 0.216 36 N C 1.361 176.920 175.510 0.082 0.000 1.031 36 N CA -0.010 53.094 53.050 0.091 0.000 1.063 36 N CB -0.325 38.220 38.487 0.096 0.000 1.346 36 N HN 0.080 nan 8.380 nan 0.000 0.515 37 F N 0.913 120.800 119.950 -0.105 0.000 2.120 37 F HA -0.188 4.342 4.527 0.003 0.000 0.300 37 F C 0.967 176.579 175.800 -0.313 0.000 1.095 37 F CA 1.574 59.412 58.000 -0.270 0.000 1.249 37 F CB -0.160 38.565 39.000 -0.458 0.000 0.995 37 F HN 0.162 nan 8.300 nan 0.000 0.480 38 Y N 0.520 120.843 120.300 0.039 0.000 2.468 38 Y HA 0.213 4.765 4.550 0.003 0.000 0.268 38 Y C 0.687 176.556 175.900 -0.052 0.000 1.177 38 Y CA -0.200 57.859 58.100 -0.067 0.000 1.265 38 Y CB -1.058 37.414 38.460 0.020 0.000 1.103 38 Y HN 0.169 nan 8.280 nan 0.000 0.522 39 Q N 0.155 119.999 119.800 0.074 0.000 2.451 39 Q HA -0.218 4.124 4.340 0.003 0.000 0.305 39 Q C 0.877 176.913 176.000 0.059 0.000 1.345 39 Q CA 0.808 56.638 55.803 0.044 0.000 0.854 39 Q CB -1.768 26.973 28.738 0.006 0.000 1.162 39 Q HN 0.739 nan 8.270 nan 0.000 0.440 40 G N -0.625 108.225 108.800 0.083 0.000 2.325 40 G HA2 -0.190 3.772 3.960 0.003 0.000 0.248 40 G HA3 -0.190 3.772 3.960 0.003 0.000 0.248 40 G C 0.161 175.097 174.900 0.060 0.000 1.108 40 G CA -0.043 45.096 45.100 0.065 0.000 0.881 40 G HN 0.887 nan 8.290 nan 0.000 0.494 41 S N -1.806 113.948 115.700 0.091 0.000 3.682 41 S HA -0.199 4.273 4.470 0.003 0.000 0.354 41 S C 0.814 175.401 174.600 -0.021 0.000 1.034 41 S CA 2.003 60.221 58.200 0.031 0.000 1.084 41 S CB -0.791 62.414 63.200 0.007 0.000 0.903 41 S HN 1.081 nan 8.310 nan 0.000 0.470 42 K N -0.054 120.351 120.400 0.008 0.000 2.090 42 K HA 0.527 4.849 4.320 0.003 0.000 0.249 42 K C 0.337 176.893 176.600 -0.072 0.000 0.995 42 K CA -0.493 55.781 56.287 -0.022 0.000 0.914 42 K CB 1.102 33.605 32.500 0.005 0.000 1.057 42 K HN 0.327 nan 8.250 nan 0.000 0.462 43 c N 3.013 121.572 118.600 -0.069 0.000 2.503 43 c HA 0.325 4.896 4.570 0.003 0.000 0.356 43 c C -0.434 173.627 174.090 -0.049 0.000 1.168 43 c CA -0.152 56.126 56.329 -0.085 0.000 1.655 43 c CB -1.820 40.642 42.510 -0.080 0.000 1.660 43 c HN 0.717 nan 8.230 nan 0.000 0.484 44 E N 0.424 120.605 120.200 -0.032 0.000 2.524 44 E HA 0.252 4.604 4.350 0.003 0.000 0.219 44 E C 0.869 177.446 176.600 -0.037 0.000 0.776 44 E CA -0.458 55.922 56.400 -0.033 0.000 0.944 44 E CB 0.616 30.300 29.700 -0.027 0.000 1.719 44 E HN 0.200 nan 8.360 nan 0.000 0.384 45 S N 0.445 116.113 115.700 -0.054 0.000 2.389 45 S HA -0.128 4.344 4.470 0.003 0.000 0.231 45 S C -1.007 173.553 174.600 -0.067 0.000 1.052 45 S CA 2.177 60.337 58.200 -0.067 0.000 1.053 45 S CB -1.085 62.073 63.200 -0.070 0.000 0.886 45 S HN 0.220 nan 8.310 nan 0.000 0.456 46 P HA -0.074 nan 4.420 nan 0.000 0.216 46 P C 1.606 178.954 177.300 0.080 0.000 1.153 46 P CA 1.035 63.984 63.100 -0.252 0.000 0.858 46 P CB -0.140 31.138 31.700 -0.704 0.000 0.789 47 V N -0.173 119.860 119.914 0.199 0.000 2.295 47 V HA -0.250 3.872 4.120 0.003 0.000 0.246 47 V C 2.473 178.622 176.094 0.093 0.000 1.049 47 V CA 1.848 64.263 62.300 0.192 0.000 1.024 47 V CB -0.991 30.831 31.823 -0.001 0.000 0.648 47 V HN 0.071 nan 8.190 nan 0.000 0.447 48 R N -0.010 120.505 120.500 0.025 0.000 2.091 48 R HA -0.137 4.204 4.340 0.003 0.000 0.238 48 R C 2.443 178.748 176.300 0.008 0.000 1.136 48 R CA 1.172 57.267 56.100 -0.007 0.000 0.959 48 R CB -0.333 29.935 30.300 -0.052 0.000 0.856 48 R HN 0.410 nan 8.270 nan 0.000 0.437 49 K N 0.676 121.089 120.400 0.022 0.000 2.026 49 K HA -0.093 4.229 4.320 0.003 0.000 0.208 49 K C 2.055 178.704 176.600 0.080 0.000 1.048 49 K CA 0.816 57.125 56.287 0.037 0.000 0.929 49 K CB -0.358 32.169 32.500 0.044 0.000 0.713 49 K HN 0.165 nan 8.250 nan 0.000 0.439 50 I N 1.466 122.128 120.570 0.154 0.000 2.286 50 I HA -0.213 3.959 4.170 0.003 0.000 0.248 50 I C 2.185 178.368 176.117 0.110 0.000 1.115 50 I CA 0.997 62.402 61.300 0.176 0.000 1.392 50 I CB -0.502 37.688 38.000 0.316 0.000 1.065 50 I HN 0.106 nan 8.210 nan 0.000 0.418 51 L N -0.179 121.096 121.223 0.087 0.000 2.131 51 L HA -0.212 4.130 4.340 0.003 0.000 0.210 51 L C 2.693 179.602 176.870 0.065 0.000 1.092 51 L CA 1.095 55.979 54.840 0.073 0.000 0.759 51 L CB -0.453 41.639 42.059 0.055 0.000 0.903 51 L HN 0.187 nan 8.230 nan 0.000 0.435 52 R N -0.080 120.427 120.500 0.012 0.000 2.075 52 R HA -0.105 4.237 4.340 0.003 0.000 0.232 52 R C 2.283 178.500 176.300 -0.137 0.000 1.126 52 R CA 1.279 57.317 56.100 -0.104 0.000 0.963 52 R CB -0.324 29.871 30.300 -0.174 0.000 0.858 52 R HN 0.296 nan 8.270 nan 0.000 0.435 53 I N 0.044 120.603 120.570 -0.018 0.000 2.163 53 I HA -0.287 3.885 4.170 0.003 0.000 0.243 53 I C 2.478 178.657 176.117 0.103 0.000 1.085 53 I CA 1.112 62.440 61.300 0.046 0.000 1.347 53 I CB -0.344 37.691 38.000 0.059 0.000 1.044 53 I HN 0.048 nan 8.210 nan 0.000 0.408 54 V N 0.702 120.686 119.914 0.117 0.000 2.332 54 V HA -0.316 3.806 4.120 0.003 0.000 0.248 54 V C 2.295 178.522 176.094 0.221 0.000 1.055 54 V CA 1.970 64.355 62.300 0.143 0.000 1.038 54 V CB -0.436 31.453 31.823 0.111 0.000 0.651 54 V HN 0.407 nan 8.190 nan 0.000 0.450 55 F N 1.360 121.351 119.950 0.068 0.000 2.051 55 F HA -0.168 4.361 4.527 0.003 0.000 0.296 55 F C 2.376 178.337 175.800 0.269 0.000 1.122 55 F CA 2.287 60.363 58.000 0.127 0.000 1.201 55 F CB -1.222 37.837 39.000 0.099 0.000 0.978 55 F HN 0.396 nan 8.300 nan 0.000 0.472 56 H N -1.497 117.538 119.070 -0.058 0.000 2.456 56 H HA -0.150 4.408 4.556 0.003 0.000 0.296 56 H C 1.712 177.034 175.328 -0.010 0.000 1.079 56 H CA 0.866 56.818 56.048 -0.160 0.000 1.322 56 H CB -0.036 29.701 29.762 -0.041 0.000 1.388 56 H HN 0.329 nan 8.280 nan 0.000 0.538 57 D N 0.626 121.138 120.400 0.186 0.000 2.091 57 D HA -0.074 4.568 4.640 0.003 0.000 0.199 57 D C 2.326 178.733 176.300 0.178 0.000 0.980 57 D CA 1.207 55.309 54.000 0.171 0.000 0.831 57 D CB -0.114 40.781 40.800 0.159 0.000 0.987 57 D HN 0.290 nan 8.370 nan 0.000 0.460 58 A N 0.032 122.963 122.820 0.186 0.000 1.929 58 A HA -0.034 4.288 4.320 0.003 0.000 0.216 58 A C 2.177 179.891 177.584 0.217 0.000 1.176 58 A CA 0.782 52.939 52.037 0.201 0.000 0.628 58 A CB -0.684 18.448 19.000 0.221 0.000 0.816 58 A HN 0.336 nan 8.150 nan 0.000 0.444 59 I N 0.478 121.149 120.570 0.169 0.000 3.083 59 I HA -0.018 4.154 4.170 0.003 0.000 0.273 59 I C 1.520 177.717 176.117 0.132 0.000 1.297 59 I CA 0.338 61.730 61.300 0.154 0.000 1.452 59 I CB -0.428 37.517 38.000 -0.092 0.000 1.078 59 I HN 0.179 nan 8.210 nan 0.000 0.484 60 G N 0.649 109.531 108.800 0.136 0.000 3.101 60 G HA2 0.235 4.197 3.960 0.003 0.000 0.272 60 G HA3 0.235 4.197 3.960 0.003 0.000 0.272 60 G C -0.789 174.217 174.900 0.177 0.000 0.801 60 G CA -0.104 45.068 45.100 0.121 0.000 1.978 60 G HN 0.175 nan 8.290 nan 0.000 0.591 61 F N 1.604 121.537 119.950 -0.028 0.000 2.689 61 F HA 0.572 5.101 4.527 0.003 0.000 0.332 61 F C -0.799 174.959 175.800 -0.070 0.000 1.209 61 F CA -1.171 56.789 58.000 -0.066 0.000 1.028 61 F CB 2.062 41.059 39.000 -0.004 0.000 1.291 61 F HN 0.087 nan 8.300 nan 0.000 0.500 62 S N 7.912 123.234 115.700 -0.629 0.000 2.745 62 S HA 0.445 4.917 4.470 0.003 0.000 0.283 62 S C -2.253 172.014 174.600 -0.555 0.000 1.170 62 S CA -1.379 56.537 58.200 -0.474 0.000 1.119 62 S CB 1.394 64.437 63.200 -0.262 0.000 1.035 62 S HN 0.462 nan 8.310 nan 0.000 0.483 63 P HA -0.093 nan 4.420 nan 0.000 0.216 63 P C 1.444 178.612 177.300 -0.220 0.000 1.150 63 P CA 1.461 64.346 63.100 -0.359 0.000 0.843 63 P CB 0.170 31.729 31.700 -0.235 0.000 0.787 64 A N -0.710 122.006 122.820 -0.173 0.000 1.902 64 A HA -0.184 4.138 4.320 0.003 0.000 0.217 64 A C 2.204 179.716 177.584 -0.121 0.000 1.181 64 A CA 1.484 53.451 52.037 -0.117 0.000 0.623 64 A CB -1.630 17.317 19.000 -0.089 0.000 0.818 64 A HN 0.114 nan 8.150 nan 0.000 0.443 65 L N -0.882 120.248 121.223 -0.154 0.000 2.046 65 L HA -0.160 4.182 4.340 0.003 0.000 0.208 65 L C 2.807 179.598 176.870 -0.131 0.000 1.077 65 L CA 1.775 56.533 54.840 -0.136 0.000 0.747 65 L CB -1.022 40.938 42.059 -0.165 0.000 0.896 65 L HN 0.355 nan 8.230 nan 0.000 0.432 66 T N 0.088 114.535 114.554 -0.178 0.000 2.684 66 T HA -0.205 4.147 4.350 0.003 0.000 0.267 66 T C 1.988 176.635 174.700 -0.088 0.000 1.036 66 T CA 1.447 63.463 62.100 -0.140 0.000 1.148 66 T CB -0.252 68.500 68.868 -0.193 0.000 0.863 66 T HN 0.460 nan 8.240 nan 0.000 0.436 67 A N 1.223 123.989 122.820 -0.090 0.000 1.972 67 A HA 0.209 4.531 4.320 0.003 0.000 0.219 67 A C 2.195 179.752 177.584 -0.045 0.000 1.169 67 A CA 1.534 53.535 52.037 -0.060 0.000 0.635 67 A CB -0.653 18.312 19.000 -0.059 0.000 0.810 67 A HN 0.506 nan 8.150 nan 0.000 0.446 68 A N -1.237 121.553 122.820 -0.049 0.000 2.476 68 A HA 0.453 4.775 4.320 0.003 0.000 0.263 68 A C 1.489 179.057 177.584 -0.025 0.000 1.342 68 A CA 0.808 52.824 52.037 -0.035 0.000 0.926 68 A CB -1.348 17.629 19.000 -0.038 0.000 1.019 68 A HN 1.849 nan 8.150 nan 0.000 0.515 69 G N -0.690 108.097 108.800 -0.023 0.000 2.198 69 G HA2 -0.217 3.745 3.960 0.003 0.000 0.260 69 G HA3 -0.217 3.745 3.960 0.003 0.000 0.260 69 G C -0.079 174.824 174.900 0.005 0.000 1.025 69 G CA 0.416 45.512 45.100 -0.007 0.000 0.769 69 G HN 0.565 nan 8.290 nan 0.000 0.507 70 Q N -1.269 118.528 119.800 -0.005 0.000 2.351 70 Q HA 0.568 4.910 4.340 0.003 0.000 0.273 70 Q C -0.211 175.816 176.000 0.044 0.000 1.077 70 Q CA -1.187 54.627 55.803 0.019 0.000 0.843 70 Q CB 1.619 30.350 28.738 -0.012 0.000 1.367 70 Q HN 0.289 nan 8.270 nan 0.000 0.449 71 F N 0.962 120.889 119.950 -0.040 0.000 2.541 71 F HA 0.249 4.778 4.527 0.003 0.000 0.378 71 F C 1.082 176.849 175.800 -0.055 0.000 1.068 71 F CA 0.206 58.182 58.000 -0.039 0.000 1.199 71 F CB 0.631 39.615 39.000 -0.026 0.000 1.091 71 F HN 0.656 nan 8.300 nan 0.000 0.555 72 G N 3.263 111.639 108.800 -0.708 0.000 2.939 72 G HA2 0.424 4.386 3.960 0.003 0.000 0.210 72 G HA3 0.424 4.386 3.960 0.003 0.000 0.210 72 G C 0.502 174.940 174.900 -0.770 0.000 1.160 72 G CA 0.282 45.012 45.100 -0.616 0.000 0.770 72 G HN 1.418 nan 8.290 nan 0.000 0.543 73 G N -1.976 105.968 108.800 -1.427 0.000 2.617 73 G HA2 0.349 4.311 3.960 0.003 0.000 0.686 73 G HA3 0.349 4.311 3.960 0.003 0.000 0.686 73 G C 0.510 175.254 174.900 -0.259 0.000 1.214 73 G CA -0.229 44.449 45.100 -0.705 0.000 0.796 73 G HN 0.902 nan 8.290 nan 0.000 0.654 74 G N -0.119 108.769 108.800 0.148 0.000 3.189 74 G HA2 0.647 4.609 3.960 0.003 0.000 0.225 74 G HA3 0.647 4.609 3.960 0.003 0.000 0.225 74 G C 1.565 176.591 174.900 0.211 0.000 1.159 74 G CA 1.605 46.843 45.100 0.230 0.000 0.763 74 G HN 2.600 nan 8.290 nan 0.000 0.549 75 G N 0.210 109.173 108.800 0.271 0.000 2.528 75 G HA2 0.113 4.075 3.960 0.003 0.000 0.262 75 G HA3 0.113 4.075 3.960 0.003 0.000 0.262 75 G C 0.798 175.837 174.900 0.231 0.000 1.200 75 G CA 0.126 45.317 45.100 0.152 0.000 0.951 75 G HN 1.364 nan 8.290 nan 0.000 0.566 76 A N 1.077 124.048 122.820 0.252 0.000 3.048 76 A HA 0.485 4.807 4.320 0.003 0.000 0.264 76 A C 1.153 178.928 177.584 0.319 0.000 1.796 76 A CA 1.306 53.488 52.037 0.241 0.000 1.445 76 A CB -0.654 18.433 19.000 0.145 0.000 1.074 76 A HN 1.063 nan 8.150 nan 0.000 0.621 77 D N -0.385 120.232 120.400 0.362 0.000 2.395 77 D HA 0.215 4.857 4.640 0.003 0.000 0.213 77 D C 1.040 177.521 176.300 0.303 0.000 1.110 77 D CA 0.438 54.677 54.000 0.397 0.000 0.835 77 D CB -0.372 40.684 40.800 0.426 0.000 0.965 77 D HN 0.794 nan 8.370 nan 0.000 0.505 78 G N 0.967 109.920 108.800 0.254 0.000 2.153 78 G HA2 -0.370 3.592 3.960 0.003 0.000 0.252 78 G HA3 -0.370 3.592 3.960 0.003 0.000 0.252 78 G C 1.137 176.174 174.900 0.228 0.000 0.994 78 G CA 0.931 46.179 45.100 0.246 0.000 0.698 78 G HN 0.638 nan 8.290 nan 0.000 0.521 79 S N -0.663 115.191 115.700 0.256 0.000 2.447 79 S HA 0.087 4.559 4.470 0.003 0.000 0.233 79 S C 2.188 176.899 174.600 0.185 0.000 1.006 79 S CA 1.112 59.495 58.200 0.306 0.000 0.957 79 S CB -0.082 63.341 63.200 0.371 0.000 0.773 79 S HN 0.814 nan 8.310 nan 0.000 0.507 80 I N 0.617 121.255 120.570 0.114 0.000 2.567 80 I HA -0.085 4.087 4.170 0.003 0.000 0.257 80 I C 1.818 177.900 176.117 -0.058 0.000 1.184 80 I CA 1.207 62.528 61.300 0.035 0.000 1.451 80 I CB -0.025 38.012 38.000 0.062 0.000 1.089 80 I HN 0.349 nan 8.210 nan 0.000 0.441 81 I N -0.048 120.439 120.570 -0.138 0.000 2.512 81 I HA -0.047 4.125 4.170 0.003 0.000 0.247 81 I C 2.625 178.529 176.117 -0.355 0.000 1.094 81 I CA 0.880 61.964 61.300 -0.360 0.000 1.427 81 I CB -0.551 36.995 38.000 -0.757 0.000 1.149 81 I HN 0.095 nan 8.210 nan 0.000 0.438 82 A N -0.013 122.663 122.820 -0.239 0.000 2.024 82 A HA -0.172 4.150 4.320 0.003 0.000 0.220 82 A C 1.346 178.595 177.584 -0.558 0.000 1.164 82 A CA 1.498 53.391 52.037 -0.240 0.000 0.643 82 A CB -0.557 18.356 19.000 -0.145 0.000 0.806 82 A HN 0.495 nan 8.150 nan 0.000 0.451 83 H N -0.712 118.366 119.070 0.013 0.000 2.591 83 H HA 0.195 4.753 4.556 0.003 0.000 0.241 83 H C 1.361 176.649 175.328 -0.066 0.000 1.292 83 H CA 0.485 56.529 56.048 -0.007 0.000 1.022 83 H CB 0.075 29.849 29.762 0.019 0.000 1.875 83 H HN 0.609 nan 8.280 nan 0.000 0.570 84 S N 0.405 116.070 115.700 -0.059 0.000 2.399 84 S HA -0.239 4.233 4.470 0.003 0.000 0.231 84 S C 1.788 176.341 174.600 -0.079 0.000 1.022 84 S CA 1.370 59.519 58.200 -0.085 0.000 0.983 84 S CB -0.382 62.756 63.200 -0.103 0.000 0.803 84 S HN 0.685 nan 8.310 nan 0.000 0.480 85 N N 1.959 120.633 118.700 -0.042 0.000 2.137 85 N HA -0.099 4.643 4.740 0.003 0.000 0.190 85 N C 1.721 177.203 175.510 -0.047 0.000 1.017 85 N CA 1.663 54.695 53.050 -0.030 0.000 0.859 85 N CB -0.549 37.939 38.487 0.002 0.000 1.002 85 N HN 0.477 nan 8.380 nan 0.000 0.428 86 I N 0.306 120.845 120.570 -0.052 0.000 2.429 86 I HA -0.056 4.116 4.170 0.003 0.000 0.247 86 I C 2.140 178.017 176.117 -0.399 0.000 1.099 86 I CA 0.758 61.997 61.300 -0.102 0.000 1.422 86 I CB -0.189 37.805 38.000 -0.009 0.000 1.112 86 I HN 0.160 nan 8.210 nan 0.000 0.430 87 E N 0.962 120.857 120.200 -0.509 0.000 2.152 87 E HA -0.087 4.265 4.350 0.003 0.000 0.192 87 E C 2.090 178.241 176.600 -0.749 0.000 0.983 87 E CA 0.883 56.656 56.400 -1.046 0.000 0.818 87 E CB 0.080 29.481 29.700 -0.498 0.000 0.758 87 E HN 0.464 nan 8.360 nan 0.000 0.467 88 L N 0.375 121.400 121.223 -0.330 0.000 2.610 88 L HA 0.038 4.380 4.340 0.003 0.000 0.232 88 L C 2.099 178.910 176.870 -0.099 0.000 1.149 88 L CA 0.010 54.756 54.840 -0.157 0.000 0.872 88 L CB -0.165 41.846 42.059 -0.082 0.000 0.992 88 L HN 0.092 nan 8.230 nan 0.000 0.447 89 A N -0.506 122.230 122.820 -0.140 0.000 2.169 89 A HA 0.061 4.383 4.320 0.003 0.000 0.212 89 A C 0.651 178.315 177.584 0.134 0.000 1.153 89 A CA -0.052 51.983 52.037 -0.004 0.000 0.756 89 A CB -0.161 18.849 19.000 0.017 0.000 0.813 89 A HN 0.127 nan 8.150 nan 0.000 0.471 90 F N 0.662 120.619 119.950 0.013 0.000 2.518 90 F HA 0.211 4.740 4.527 0.003 0.000 0.359 90 F C -0.841 174.958 175.800 -0.000 0.000 1.118 90 F CA -2.272 55.727 58.000 -0.003 0.000 1.287 90 F CB -0.019 38.969 39.000 -0.020 0.000 1.132 90 F HN 0.085 nan 8.300 nan 0.000 0.587 91 P HA -0.163 nan 4.420 nan 0.000 0.218 91 P C 0.892 178.257 177.300 0.108 0.000 1.148 91 P CA 1.765 64.919 63.100 0.089 0.000 0.822 91 P CB 0.043 31.760 31.700 0.029 0.000 0.784 92 A N -0.786 122.103 122.820 0.115 0.000 2.238 92 A HA 0.022 4.344 4.320 0.003 0.000 0.208 92 A C 1.587 179.303 177.584 0.219 0.000 1.177 92 A CA 0.464 52.584 52.037 0.139 0.000 0.804 92 A CB -0.783 18.219 19.000 0.004 0.000 0.823 92 A HN 0.088 nan 8.150 nan 0.000 0.482 93 N N 0.452 119.271 118.700 0.198 0.000 2.238 93 N HA 0.135 4.877 4.740 0.003 0.000 0.222 93 N C 0.609 176.200 175.510 0.134 0.000 1.133 93 N CA 0.405 53.583 53.050 0.213 0.000 0.854 93 N CB 0.600 39.172 38.487 0.142 0.000 1.041 93 N HN 0.388 nan 8.380 nan 0.000 0.510 94 G N -1.284 107.588 108.800 0.119 0.000 2.539 94 G HA2 0.419 4.381 3.960 0.003 0.000 0.258 94 G HA3 0.419 4.381 3.960 0.003 0.000 0.258 94 G C 0.956 175.903 174.900 0.077 0.000 1.202 94 G CA 0.200 45.349 45.100 0.082 0.000 0.851 94 G HN 0.201 nan 8.290 nan 0.000 0.556 95 G N -0.468 108.369 108.800 0.061 0.000 2.148 95 G HA2 -0.250 3.712 3.960 0.003 0.000 0.254 95 G HA3 -0.250 3.712 3.960 0.003 0.000 0.254 95 G C 0.879 175.809 174.900 0.050 0.000 0.981 95 G CA 0.623 45.758 45.100 0.059 0.000 0.670 95 G HN 0.680 nan 8.290 nan 0.000 0.528 96 L N -0.109 121.143 121.223 0.048 0.000 2.672 96 L HA 0.105 4.447 4.340 0.003 0.000 0.236 96 L C 2.753 179.642 176.870 0.032 0.000 1.092 96 L CA 0.961 55.827 54.840 0.043 0.000 0.887 96 L CB -0.351 41.738 42.059 0.051 0.000 1.168 96 L HN 0.233 nan 8.230 nan 0.000 0.502 97 T N -0.220 114.348 114.554 0.023 0.000 2.649 97 T HA -0.247 4.105 4.350 0.003 0.000 0.268 97 T C 1.294 176.002 174.700 0.014 0.000 1.036 97 T CA 1.989 64.094 62.100 0.009 0.000 1.157 97 T CB -0.254 68.618 68.868 0.007 0.000 0.861 97 T HN 0.275 nan 8.240 nan 0.000 0.445 98 D N 0.703 121.119 120.400 0.026 0.000 2.144 98 D HA -0.044 4.598 4.640 0.003 0.000 0.200 98 D C 2.400 178.734 176.300 0.056 0.000 0.978 98 D CA 1.221 55.239 54.000 0.031 0.000 0.833 98 D CB -0.623 40.194 40.800 0.029 0.000 0.961 98 D HN 0.390 nan 8.370 nan 0.000 0.470 99 T N 1.426 116.026 114.554 0.077 0.000 2.737 99 T HA -0.064 4.288 4.350 0.003 0.000 0.265 99 T C 2.035 176.795 174.700 0.100 0.000 1.038 99 T CA 0.297 62.492 62.100 0.159 0.000 1.144 99 T CB 0.027 68.992 68.868 0.161 0.000 0.866 99 T HN 0.081 nan 8.240 nan 0.000 0.434 100 I N 1.634 122.220 120.570 0.025 0.000 2.264 100 I HA -0.127 4.045 4.170 0.003 0.000 0.248 100 I C 2.515 178.586 176.117 -0.076 0.000 1.111 100 I CA 1.448 62.718 61.300 -0.048 0.000 1.382 100 I CB -0.928 37.038 38.000 -0.058 0.000 1.060 100 I HN 0.254 nan 8.210 nan 0.000 0.418 101 E N 0.758 120.938 120.200 -0.033 0.000 2.072 101 E HA -0.101 4.251 4.350 0.003 0.000 0.191 101 E C 2.333 178.924 176.600 -0.014 0.000 0.985 101 E CA 1.292 57.672 56.400 -0.033 0.000 0.801 101 E CB -0.221 29.473 29.700 -0.010 0.000 0.750 101 E HN 0.448 nan 8.360 nan 0.000 0.452 102 A N 1.154 123.992 122.820 0.030 0.000 1.902 102 A HA -0.134 4.188 4.320 0.003 0.000 0.217 102 A C 2.380 179.944 177.584 -0.033 0.000 1.181 102 A CA 1.104 53.179 52.037 0.062 0.000 0.623 102 A CB -0.682 18.450 19.000 0.220 0.000 0.818 102 A HN 0.181 nan 8.150 nan 0.000 0.443 103 L N -1.252 119.905 121.223 -0.110 0.000 2.093 103 L HA -0.126 4.216 4.340 0.003 0.000 0.208 103 L C 2.756 179.569 176.870 -0.094 0.000 1.085 103 L CA 1.415 56.141 54.840 -0.190 0.000 0.755 103 L CB -0.451 41.478 42.059 -0.217 0.000 0.904 103 L HN 0.446 nan 8.230 nan 0.000 0.435 104 R N 0.510 120.934 120.500 -0.127 0.000 2.083 104 R HA -0.222 4.120 4.340 0.003 0.000 0.237 104 R C 2.331 178.685 176.300 0.090 0.000 1.137 104 R CA 1.695 57.735 56.100 -0.100 0.000 0.951 104 R CB -0.287 29.922 30.300 -0.152 0.000 0.851 104 R HN 0.346 nan 8.270 nan 0.000 0.434 105 A N 0.258 123.101 122.820 0.037 0.000 1.883 105 A HA -0.130 4.192 4.320 0.003 0.000 0.217 105 A C 2.303 179.926 177.584 0.065 0.000 1.186 105 A CA 1.786 53.851 52.037 0.048 0.000 0.624 105 A CB -0.634 18.382 19.000 0.026 0.000 0.822 105 A HN 0.251 nan 8.150 nan 0.000 0.444 106 V N -0.097 119.858 119.914 0.070 0.000 2.343 106 V HA -0.180 3.942 4.120 0.003 0.000 0.247 106 V C 2.805 179.007 176.094 0.180 0.000 1.051 106 V CA 1.949 64.328 62.300 0.133 0.000 1.036 106 V CB -1.480 30.384 31.823 0.068 0.000 0.654 106 V HN 0.624 nan 8.190 nan 0.000 0.451 107 G N -0.328 108.584 108.800 0.186 0.000 2.418 107 G HA2 -0.211 3.751 3.960 0.003 0.000 0.217 107 G HA3 -0.211 3.751 3.960 0.003 0.000 0.217 107 G C 1.607 176.562 174.900 0.091 0.000 1.158 107 G CA 0.945 46.170 45.100 0.208 0.000 0.771 107 G HN 0.479 nan 8.290 nan 0.000 0.545 108 I N 0.653 121.296 120.570 0.122 0.000 2.315 108 I HA -0.143 4.029 4.170 0.003 0.000 0.248 108 I C 2.517 178.613 176.117 -0.035 0.000 1.117 108 I CA 0.917 62.233 61.300 0.027 0.000 1.404 108 I CB -0.216 37.828 38.000 0.074 0.000 1.071 108 I HN 0.237 nan 8.210 nan 0.000 0.419 109 N N -0.453 118.216 118.700 -0.051 0.000 2.216 109 N HA -0.161 4.581 4.740 0.003 0.000 0.183 109 N C 1.433 176.758 175.510 -0.308 0.000 1.017 109 N CA 0.916 53.856 53.050 -0.183 0.000 0.861 109 N CB -0.060 38.281 38.487 -0.244 0.000 0.986 109 N HN 0.431 nan 8.380 nan 0.000 0.428 110 H N -0.806 118.203 119.070 -0.101 0.000 2.563 110 H HA 0.205 4.763 4.556 0.003 0.000 0.264 110 H C 1.001 176.211 175.328 -0.198 0.000 0.957 110 H CA 0.439 56.388 56.048 -0.165 0.000 1.173 110 H CB 0.559 30.184 29.762 -0.228 0.000 1.420 110 H HN 0.225 nan 8.280 nan 0.000 0.551 111 G N 1.182 109.938 108.800 -0.073 0.000 2.246 111 G HA2 -0.256 3.706 3.960 0.003 0.000 0.273 111 G HA3 -0.256 3.706 3.960 0.003 0.000 0.273 111 G C 0.175 174.982 174.900 -0.155 0.000 1.055 111 G CA 0.402 45.432 45.100 -0.117 0.000 0.851 111 G HN 0.452 nan 8.290 nan 0.000 0.500 112 V N -1.955 117.859 119.914 -0.166 0.000 2.732 112 V HA 0.929 5.051 4.120 0.003 0.000 0.310 112 V C 0.843 176.884 176.094 -0.089 0.000 1.053 112 V CA -0.316 61.879 62.300 -0.175 0.000 0.957 112 V CB 1.624 33.226 31.823 -0.368 0.000 1.018 112 V HN 1.465 nan 8.190 nan 0.000 0.452 113 S N 2.181 117.875 115.700 -0.010 0.000 2.579 113 S HA 0.282 4.753 4.470 0.003 0.000 0.275 113 S C 0.587 175.233 174.600 0.077 0.000 1.345 113 S CA -0.144 58.022 58.200 -0.057 0.000 1.031 113 S CB 0.229 63.434 63.200 0.009 0.000 0.892 113 S HN 0.591 nan 8.310 nan 0.000 0.529 114 F N 2.156 122.150 119.950 0.073 0.000 2.171 114 F HA 0.121 4.650 4.527 0.004 0.000 0.300 114 F C 2.612 178.464 175.800 0.086 0.000 1.090 114 F CA 0.933 58.976 58.000 0.070 0.000 1.293 114 F CB -1.487 37.541 39.000 0.047 0.000 1.013 114 F HN 0.810 nan 8.300 nan 0.000 0.486 115 G N -0.359 108.595 108.800 0.257 0.000 2.404 115 G HA2 -0.215 3.747 3.960 0.003 0.000 0.215 115 G HA3 -0.215 3.747 3.960 0.003 0.000 0.215 115 G C 1.430 176.392 174.900 0.105 0.000 1.174 115 G CA 0.980 46.169 45.100 0.149 0.000 0.780 115 G HN 0.216 nan 8.290 nan 0.000 0.537 116 D N 0.136 120.606 120.400 0.117 0.000 2.117 116 D HA -0.090 4.552 4.640 0.003 0.000 0.197 116 D C 2.409 178.886 176.300 0.296 0.000 0.987 116 D CA 0.567 54.664 54.000 0.162 0.000 0.829 116 D CB -0.398 40.558 40.800 0.260 0.000 0.961 116 D HN 0.241 nan 8.370 nan 0.000 0.460 117 L N 0.784 122.235 121.223 0.380 0.000 2.042 117 L HA -0.138 4.204 4.340 0.003 0.000 0.210 117 L C 2.131 179.140 176.870 0.232 0.000 1.076 117 L CA 1.403 56.468 54.840 0.375 0.000 0.749 117 L CB -0.385 41.866 42.059 0.321 0.000 0.893 117 L HN -0.008 nan 8.230 nan 0.000 0.432 118 I N -0.805 119.870 120.570 0.174 0.000 2.286 118 I HA -0.274 3.898 4.170 0.003 0.000 0.248 118 I C 2.430 178.610 176.117 0.106 0.000 1.115 118 I CA 0.852 62.218 61.300 0.110 0.000 1.392 118 I CB -0.371 37.691 38.000 0.105 0.000 1.065 118 I HN 0.399 nan 8.210 nan 0.000 0.418 119 Q N -0.147 119.733 119.800 0.134 0.000 2.119 119 Q HA -0.186 4.156 4.340 0.003 0.000 0.201 119 Q C 2.128 178.173 176.000 0.075 0.000 0.972 119 Q CA 1.592 57.471 55.803 0.128 0.000 0.847 119 Q CB -0.565 28.273 28.738 0.166 0.000 0.903 119 Q HN 0.443 nan 8.270 nan 0.000 0.433 120 F N 1.367 121.200 119.950 -0.195 0.000 2.075 120 F HA -0.152 4.377 4.527 0.003 0.000 0.297 120 F C 2.211 177.833 175.800 -0.296 0.000 1.113 120 F CA 1.482 59.075 58.000 -0.678 0.000 1.218 120 F CB -0.491 37.972 39.000 -0.894 0.000 0.984 120 F HN 0.054 nan 8.300 nan 0.000 0.472 121 A N -0.718 122.073 122.820 -0.049 0.000 1.978 121 A HA -0.181 4.141 4.320 0.003 0.000 0.220 121 A C 2.162 179.746 177.584 0.001 0.000 1.170 121 A CA 2.267 54.293 52.037 -0.019 0.000 0.636 121 A CB -1.410 17.585 19.000 -0.007 0.000 0.810 121 A HN 0.472 nan 8.150 nan 0.000 0.448 122 T N 0.226 114.766 114.554 -0.024 0.000 2.737 122 T HA 0.007 4.359 4.350 0.003 0.000 0.265 122 T C 2.280 176.904 174.700 -0.126 0.000 1.038 122 T CA 1.573 63.659 62.100 -0.022 0.000 1.144 122 T CB -0.488 68.382 68.868 0.002 0.000 0.866 122 T HN 0.605 nan 8.240 nan 0.000 0.434 123 A N 1.127 123.820 122.820 -0.212 0.000 1.858 123 A HA -0.071 4.251 4.320 0.003 0.000 0.216 123 A C 2.606 179.991 177.584 -0.331 0.000 1.190 123 A CA 1.583 53.463 52.037 -0.260 0.000 0.617 123 A CB -1.126 17.698 19.000 -0.294 0.000 0.827 123 A HN 0.342 nan 8.150 nan 0.000 0.443 124 V N 0.004 119.630 119.914 -0.480 0.000 2.343 124 V HA -0.181 3.941 4.120 0.003 0.000 0.247 124 V C 2.826 178.688 176.094 -0.387 0.000 1.051 124 V CA 1.958 63.995 62.300 -0.437 0.000 1.036 124 V CB -1.577 29.927 31.823 -0.532 0.000 0.654 124 V HN 0.624 nan 8.190 nan 0.000 0.451 125 G N -0.730 107.846 108.800 -0.372 0.000 2.446 125 G HA2 -0.280 3.682 3.960 0.003 0.000 0.217 125 G HA3 -0.280 3.682 3.960 0.003 0.000 0.217 125 G C 1.620 176.282 174.900 -0.397 0.000 1.168 125 G CA 1.088 45.814 45.100 -0.624 0.000 0.771 125 G HN 0.401 nan 8.290 nan 0.000 0.551 126 M N 1.625 121.069 119.600 -0.260 0.000 2.213 126 M HA -0.102 4.380 4.480 0.003 0.000 0.263 126 M C 2.897 179.060 176.300 -0.230 0.000 1.062 126 M CA 1.567 56.724 55.300 -0.237 0.000 1.105 126 M CB -0.262 32.201 32.600 -0.229 0.000 1.385 126 M HN 0.461 nan 8.290 nan 0.000 0.417 127 S N -0.015 115.545 115.700 -0.233 0.000 2.474 127 S HA -0.108 4.364 4.470 0.003 0.000 0.235 127 S C 1.093 175.592 174.600 -0.168 0.000 0.997 127 S CA 1.247 59.338 58.200 -0.182 0.000 0.949 127 S CB -0.808 62.286 63.200 -0.175 0.000 0.766 127 S HN 0.591 nan 8.310 nan 0.000 0.517 128 N N -0.188 118.380 118.700 -0.219 0.000 2.412 128 N HA 0.172 4.914 4.740 0.003 0.000 0.184 128 N C -0.631 174.800 175.510 -0.132 0.000 1.101 128 N CA 0.072 53.012 53.050 -0.182 0.000 0.881 128 N CB 0.131 38.462 38.487 -0.259 0.000 0.969 128 N HN 0.336 nan 8.380 nan 0.000 0.459 129 c N 2.171 120.694 118.600 -0.127 0.000 2.281 129 c HA 0.381 4.953 4.570 0.003 0.000 0.325 129 c C -2.207 171.858 174.090 -0.041 0.000 1.282 129 c CA -1.903 54.380 56.329 -0.077 0.000 1.640 129 c CB 0.926 43.389 42.510 -0.078 0.000 2.288 129 c HN 0.156 nan 8.230 nan 0.000 0.507 130 P HA 0.237 nan 4.420 nan 0.000 0.265 130 P C 0.942 178.271 177.300 0.047 0.000 1.193 130 P CA 1.703 64.806 63.100 0.006 0.000 0.765 130 P CB 0.363 32.065 31.700 0.003 0.000 0.823 131 G N 1.517 110.349 108.800 0.054 0.000 2.195 131 G HA2 -0.228 3.734 3.960 0.003 0.000 0.246 131 G HA3 -0.228 3.734 3.960 0.003 0.000 0.246 131 G C 0.329 175.335 174.900 0.177 0.000 0.984 131 G CA -0.064 45.101 45.100 0.108 0.000 0.633 131 G HN 0.569 nan 8.290 nan 0.000 0.525 132 S N 3.110 118.849 115.700 0.066 0.000 2.564 132 S HA 0.525 4.997 4.470 0.003 0.000 0.278 132 S C -1.224 173.348 174.600 -0.046 0.000 1.333 132 S CA -0.310 57.837 58.200 -0.088 0.000 1.048 132 S CB 1.556 64.601 63.200 -0.257 0.000 0.900 132 S HN 0.521 nan 8.310 nan 0.000 0.505 133 P HA 0.214 nan 4.420 nan 0.000 0.274 133 P C -0.905 176.363 177.300 -0.053 0.000 1.256 133 P CA -0.544 62.555 63.100 -0.002 0.000 0.795 133 P CB 0.622 32.359 31.700 0.063 0.000 1.038 134 R N 0.919 121.399 120.500 -0.034 0.000 2.196 134 R HA 0.324 4.666 4.340 0.003 0.000 0.340 134 R C -0.185 176.086 176.300 -0.047 0.000 1.043 134 R CA -0.862 55.208 56.100 -0.050 0.000 0.883 134 R CB 0.036 30.318 30.300 -0.030 0.000 1.078 134 R HN 0.359 nan 8.270 nan 0.000 0.462 135 L N 2.339 123.519 121.223 -0.072 0.000 2.417 135 L HA 0.091 4.433 4.340 0.003 0.000 0.268 135 L C 0.880 177.728 176.870 -0.037 0.000 1.158 135 L CA 0.328 55.126 54.840 -0.069 0.000 0.819 135 L CB 0.672 42.673 42.059 -0.097 0.000 1.112 135 L HN 0.522 nan 8.230 nan 0.000 0.458 136 E N 1.650 121.832 120.200 -0.030 0.000 2.415 136 E HA 0.065 4.417 4.350 0.003 0.000 0.262 136 E C -1.522 175.107 176.600 0.049 0.000 1.038 136 E CA -0.111 56.284 56.400 -0.009 0.000 0.921 136 E CB 0.514 30.192 29.700 -0.036 0.000 0.950 136 E HN 0.356 nan 8.360 nan 0.000 0.438 137 F N 5.595 125.470 119.950 -0.126 0.000 2.562 137 F HA 0.352 4.881 4.527 0.003 0.000 0.319 137 F C -1.978 173.707 175.800 -0.193 0.000 1.154 137 F CA -1.036 56.864 58.000 -0.167 0.000 0.931 137 F CB 0.807 39.708 39.000 -0.165 0.000 1.198 137 F HN 0.252 nan 8.300 nan 0.000 0.444 138 L N 4.359 125.028 121.223 -0.923 0.000 2.342 138 L HA 0.671 5.013 4.340 0.003 0.000 0.271 138 L C 0.034 176.212 176.870 -1.154 0.000 1.008 138 L CA -0.639 53.701 54.840 -0.834 0.000 0.818 138 L CB 1.567 43.369 42.059 -0.428 0.000 1.296 138 L HN 0.689 nan 8.230 nan 0.000 0.427 139 T N -0.481 113.588 114.554 -0.808 0.000 2.916 139 T HA 0.697 5.049 4.350 0.003 0.000 0.292 139 T C 0.383 174.934 174.700 -0.249 0.000 1.055 139 T CA 0.427 62.198 62.100 -0.548 0.000 1.009 139 T CB 1.720 70.354 68.868 -0.391 0.000 1.118 139 T HN 0.940 nan 8.240 nan 0.000 0.497 140 G N 2.229 110.953 108.800 -0.127 0.000 2.260 140 G HA2 -0.121 3.841 3.960 0.003 0.000 0.179 140 G HA3 -0.121 3.841 3.960 0.003 0.000 0.179 140 G C 0.043 174.884 174.900 -0.097 0.000 1.002 140 G CA -0.512 44.541 45.100 -0.078 0.000 0.677 140 G HN 0.822 nan 8.290 nan 0.000 0.486 141 R N 1.456 121.820 120.500 -0.228 0.000 2.522 141 R HA 0.415 4.756 4.340 0.003 0.000 0.284 141 R C 0.956 177.234 176.300 -0.038 0.000 1.032 141 R CA 0.683 56.576 56.100 -0.345 0.000 1.049 141 R CB 0.793 30.645 30.300 -0.747 0.000 0.956 141 R HN 0.259 nan 8.270 nan 0.000 0.422 142 S N 1.356 117.146 115.700 0.151 0.000 2.558 142 S HA -0.077 4.395 4.470 0.003 0.000 0.288 142 S C 1.151 175.829 174.600 0.130 0.000 1.318 142 S CA -0.385 57.903 58.200 0.147 0.000 1.056 142 S CB 0.562 63.880 63.200 0.196 0.000 0.853 142 S HN 0.654 nan 8.310 nan 0.000 0.505 143 N N 2.728 121.463 118.700 0.058 0.000 2.409 143 N HA -0.009 4.733 4.740 0.003 0.000 0.179 143 N C 0.411 175.964 175.510 0.072 0.000 1.032 143 N CA 0.497 53.555 53.050 0.013 0.000 0.898 143 N CB -0.016 38.410 38.487 -0.102 0.000 0.971 143 N HN 0.444 nan 8.380 nan 0.000 0.441 144 S N -0.368 115.391 115.700 0.098 0.000 2.531 144 S HA 0.408 4.880 4.470 0.003 0.000 0.279 144 S C -0.414 174.298 174.600 0.187 0.000 1.305 144 S CA -0.368 57.904 58.200 0.121 0.000 1.058 144 S CB 0.001 63.255 63.200 0.090 0.000 0.899 144 S HN 0.419 nan 8.310 nan 0.000 0.493 145 S N 3.850 119.691 115.700 0.235 0.000 2.596 145 S HA 0.587 5.059 4.470 0.003 0.000 0.270 145 S C -1.468 173.296 174.600 0.274 0.000 1.155 145 S CA -1.076 57.296 58.200 0.286 0.000 0.827 145 S CB 1.329 64.746 63.200 0.361 0.000 1.130 145 S HN 0.721 nan 8.310 nan 0.000 0.467 146 Q N 0.698 120.550 119.800 0.087 0.000 2.351 146 Q HA 0.589 4.931 4.340 0.003 0.000 0.273 146 Q C -2.735 173.114 176.000 -0.253 0.000 1.077 146 Q CA -2.617 53.020 55.803 -0.276 0.000 0.843 146 Q CB 1.761 30.157 28.738 -0.570 0.000 1.367 146 Q HN 0.482 nan 8.270 nan 0.000 0.449 147 P HA -0.082 nan 4.420 nan 0.000 0.268 147 P C -0.438 176.984 177.300 0.203 0.000 1.205 147 P CA 0.175 63.192 63.100 -0.138 0.000 0.771 147 P CB 0.821 32.430 31.700 -0.151 0.000 0.858 148 S N 3.822 119.686 115.700 0.273 0.000 2.568 148 S HA 0.204 4.676 4.470 0.003 0.000 0.282 148 S C -2.087 172.694 174.600 0.302 0.000 1.338 148 S CA -0.913 57.467 58.200 0.299 0.000 1.045 148 S CB -0.748 62.638 63.200 0.309 0.000 0.873 148 S HN 0.239 nan 8.310 nan 0.000 0.516 149 P HA 0.229 nan 4.420 nan 0.000 0.269 149 P C -2.270 174.981 177.300 -0.083 0.000 1.215 149 P CA -1.024 62.114 63.100 0.064 0.000 0.780 149 P CB 0.006 31.694 31.700 -0.021 0.000 0.898 150 P HA 0.010 nan 4.420 nan 0.000 0.277 150 P C -0.368 176.670 177.300 -0.436 0.000 1.271 150 P CA -0.033 62.655 63.100 -0.687 0.000 0.795 150 P CB 0.291 31.704 31.700 -0.478 0.000 1.101 151 S N -1.748 113.658 115.700 -0.489 0.000 3.476 151 S HA -0.150 4.322 4.470 0.003 0.000 0.309 151 S C 0.807 175.291 174.600 -0.194 0.000 1.222 151 S CA 0.842 58.879 58.200 -0.273 0.000 0.922 151 S CB -2.375 60.720 63.200 -0.176 0.000 1.023 151 S HN 0.507 nan 8.310 nan 0.000 0.591 152 L N -0.265 120.831 121.223 -0.211 0.000 2.640 152 L HA 0.395 4.737 4.340 0.003 0.000 0.230 152 L C 0.503 177.299 176.870 -0.125 0.000 1.123 152 L CA 0.251 55.016 54.840 -0.125 0.000 0.900 152 L CB 0.107 42.108 42.059 -0.097 0.000 1.146 152 L HN 0.377 nan 8.230 nan 0.000 0.484 153 I N 1.326 121.785 120.570 -0.184 0.000 2.315 153 I HA 0.260 4.432 4.170 0.003 0.000 0.291 153 I C -1.970 174.090 176.117 -0.095 0.000 1.006 153 I CA -1.895 59.260 61.300 -0.242 0.000 1.265 153 I CB 1.160 38.913 38.000 -0.411 0.000 1.387 153 I HN -0.200 nan 8.210 nan 0.000 0.475 154 P HA 0.102 nan 4.420 nan 0.000 0.265 154 P C -0.033 177.361 177.300 0.158 0.000 1.193 154 P CA -0.041 63.141 63.100 0.137 0.000 0.765 154 P CB 0.622 32.483 31.700 0.268 0.000 0.823 155 G N 2.932 111.826 108.800 0.156 0.000 2.511 155 G HA2 0.440 4.402 3.960 0.003 0.000 0.318 155 G HA3 0.440 4.402 3.960 0.003 0.000 0.318 155 G C -1.899 173.120 174.900 0.200 0.000 1.210 155 G CA -1.325 43.894 45.100 0.199 0.000 0.969 155 G HN 0.246 nan 8.290 nan 0.000 0.484 156 P HA -0.013 nan 4.420 nan 0.000 0.223 156 P C 1.355 178.652 177.300 -0.004 0.000 1.151 156 P CA 1.175 64.340 63.100 0.108 0.000 0.787 156 P CB 0.321 32.076 31.700 0.091 0.000 0.788 157 G N -0.880 107.937 108.800 0.029 0.000 3.042 157 G HA2 0.011 3.973 3.960 0.003 0.000 0.212 157 G HA3 0.011 3.973 3.960 0.003 0.000 0.212 157 G C 0.485 175.428 174.900 0.071 0.000 1.166 157 G CA -0.327 44.777 45.100 0.007 0.000 0.767 157 G HN 0.325 nan 8.290 nan 0.000 0.546 158 N N 0.954 119.707 118.700 0.088 0.000 2.503 158 N HA 0.325 5.067 4.740 0.003 0.000 0.267 158 N C 0.615 176.156 175.510 0.051 0.000 1.214 158 N CA -0.037 53.059 53.050 0.076 0.000 0.959 158 N CB 0.751 39.290 38.487 0.086 0.000 1.142 158 N HN 0.166 nan 8.380 nan 0.000 0.455 159 T N -2.047 112.532 114.554 0.041 0.000 2.788 159 T HA 0.079 4.431 4.350 0.003 0.000 0.287 159 T C 1.493 176.213 174.700 0.033 0.000 1.007 159 T CA -0.875 61.240 62.100 0.026 0.000 1.005 159 T CB 0.742 69.623 68.868 0.021 0.000 1.012 159 T HN 0.121 nan 8.240 nan 0.000 0.530 160 V N 1.590 121.517 119.914 0.021 0.000 2.343 160 V HA -0.183 3.939 4.120 0.003 0.000 0.247 160 V C 3.007 179.126 176.094 0.042 0.000 1.051 160 V CA 2.484 64.802 62.300 0.030 0.000 1.036 160 V CB -1.454 30.376 31.823 0.011 0.000 0.654 160 V HN 1.108 nan 8.190 nan 0.000 0.451 161 T N 0.512 115.086 114.554 0.033 0.000 2.684 161 T HA -0.225 4.127 4.350 0.003 0.000 0.267 161 T C 2.074 176.801 174.700 0.044 0.000 1.036 161 T CA 1.792 63.913 62.100 0.035 0.000 1.148 161 T CB -0.495 68.388 68.868 0.025 0.000 0.863 161 T HN 0.590 nan 8.240 nan 0.000 0.436 162 A N 0.956 123.802 122.820 0.044 0.000 1.902 162 A HA -0.038 4.283 4.320 0.003 0.000 0.217 162 A C 2.319 179.944 177.584 0.068 0.000 1.181 162 A CA 1.329 53.396 52.037 0.049 0.000 0.623 162 A CB -0.805 18.223 19.000 0.047 0.000 0.818 162 A HN 0.525 nan 8.150 nan 0.000 0.443 163 I N -0.359 120.260 120.570 0.080 0.000 2.179 163 I HA -0.251 3.921 4.170 0.003 0.000 0.242 163 I C 2.374 178.559 176.117 0.114 0.000 1.088 163 I CA 1.147 62.512 61.300 0.108 0.000 1.357 163 I CB -0.320 37.748 38.000 0.113 0.000 1.051 163 I HN 0.285 nan 8.210 nan 0.000 0.409 164 L N 0.180 121.462 121.223 0.098 0.000 2.083 164 L HA -0.230 4.112 4.340 0.003 0.000 0.209 164 L C 2.071 179.000 176.870 0.099 0.000 1.083 164 L CA 1.190 56.092 54.840 0.104 0.000 0.752 164 L CB -0.715 41.394 42.059 0.085 0.000 0.899 164 L HN 0.275 nan 8.230 nan 0.000 0.433 165 D N -0.330 120.116 120.400 0.077 0.000 2.117 165 D HA -0.175 4.467 4.640 0.003 0.000 0.198 165 D C 2.237 178.581 176.300 0.073 0.000 0.982 165 D CA 0.909 54.947 54.000 0.064 0.000 0.828 165 D CB -0.056 40.770 40.800 0.043 0.000 0.967 165 D HN 0.061 nan 8.370 nan 0.000 0.464 166 R N 0.194 120.745 120.500 0.084 0.000 2.075 166 R HA 0.001 4.343 4.340 0.003 0.000 0.232 166 R C 1.991 178.382 176.300 0.151 0.000 1.126 166 R CA 1.079 57.233 56.100 0.091 0.000 0.963 166 R CB -0.364 29.986 30.300 0.084 0.000 0.858 166 R HN 0.038 nan 8.270 nan 0.000 0.435 167 M N -0.520 119.198 119.600 0.197 0.000 2.175 167 M HA 0.067 4.549 4.480 0.003 0.000 0.264 167 M C 2.173 178.658 176.300 0.309 0.000 1.063 167 M CA 1.772 57.258 55.300 0.309 0.000 1.119 167 M CB -1.342 31.425 32.600 0.279 0.000 1.377 167 M HN 0.408 nan 8.290 nan 0.000 0.415 168 G N 0.091 109.006 108.800 0.193 0.000 2.418 168 G HA2 -0.272 3.690 3.960 0.003 0.000 0.217 168 G HA3 -0.272 3.690 3.960 0.003 0.000 0.217 168 G C 1.209 176.157 174.900 0.079 0.000 1.158 168 G CA 1.408 46.585 45.100 0.128 0.000 0.771 168 G HN 0.487 nan 8.290 nan 0.000 0.545 169 D N 1.011 121.454 120.400 0.070 0.000 2.117 169 D HA -0.001 4.641 4.640 0.003 0.000 0.197 169 D C 2.642 178.964 176.300 0.037 0.000 0.987 169 D CA 1.546 55.562 54.000 0.026 0.000 0.829 169 D CB -0.444 40.358 40.800 0.003 0.000 0.961 169 D HN 0.228 nan 8.370 nan 0.000 0.460 170 A N -0.871 122.021 122.820 0.120 0.000 1.978 170 A HA 0.231 4.553 4.320 0.003 0.000 0.220 170 A C 2.022 179.645 177.584 0.065 0.000 1.170 170 A CA 1.950 54.118 52.037 0.218 0.000 0.636 170 A CB -0.534 18.693 19.000 0.379 0.000 0.810 170 A HN 0.680 nan 8.150 nan 0.000 0.448 171 G N -3.588 105.158 108.800 -0.089 0.000 2.321 171 G HA2 -0.005 3.957 3.960 0.003 0.000 0.174 171 G HA3 -0.005 3.957 3.960 0.003 0.000 0.174 171 G C -0.162 174.459 174.900 -0.466 0.000 1.008 171 G CA -0.283 44.645 45.100 -0.287 0.000 0.739 171 G HN 0.253 nan 8.290 nan 0.000 0.502 172 F N 2.719 122.723 119.950 0.090 0.000 2.421 172 F HA 0.669 5.198 4.527 0.004 0.000 0.337 172 F C 1.135 176.975 175.800 0.067 0.000 1.105 172 F CA -0.368 57.677 58.000 0.075 0.000 1.049 172 F CB 1.766 40.818 39.000 0.086 0.000 1.139 172 F HN 0.176 nan 8.300 nan 0.000 0.479 173 S N 2.285 118.116 115.700 0.217 0.000 2.614 173 S HA 0.323 4.795 4.470 0.003 0.000 0.265 173 S C -2.048 172.650 174.600 0.164 0.000 1.303 173 S CA -1.095 57.193 58.200 0.146 0.000 1.000 173 S CB 1.329 64.592 63.200 0.105 0.000 0.935 173 S HN 0.372 nan 8.310 nan 0.000 0.551 174 P HA -0.114 nan 4.420 nan 0.000 0.216 174 P C 0.651 178.027 177.300 0.127 0.000 1.150 174 P CA 1.365 64.538 63.100 0.123 0.000 0.843 174 P CB -0.065 31.694 31.700 0.098 0.000 0.787 175 D N -0.707 119.759 120.400 0.110 0.000 2.117 175 D HA -0.147 4.495 4.640 0.003 0.000 0.197 175 D C 1.832 178.192 176.300 0.100 0.000 0.987 175 D CA 1.105 55.163 54.000 0.096 0.000 0.829 175 D CB -0.504 40.339 40.800 0.071 0.000 0.961 175 D HN 0.327 nan 8.370 nan 0.000 0.460 176 E N -0.134 120.145 120.200 0.131 0.000 2.274 176 E HA -0.070 4.282 4.350 0.003 0.000 0.194 176 E C 2.141 178.773 176.600 0.053 0.000 0.996 176 E CA 0.170 56.653 56.400 0.137 0.000 0.840 176 E CB 0.303 30.183 29.700 0.299 0.000 0.772 176 E HN 0.087 nan 8.360 nan 0.000 0.491 177 V N 0.648 120.608 119.914 0.077 0.000 2.307 177 V HA -0.231 3.891 4.120 0.003 0.000 0.245 177 V C 2.276 178.401 176.094 0.051 0.000 1.045 177 V CA 1.305 63.618 62.300 0.022 0.000 1.024 177 V CB -0.333 31.551 31.823 0.101 0.000 0.651 177 V HN 0.142 nan 8.190 nan 0.000 0.449 178 V N 0.377 120.372 119.914 0.134 0.000 2.295 178 V HA -0.257 3.865 4.120 0.003 0.000 0.246 178 V C 2.297 178.450 176.094 0.099 0.000 1.049 178 V CA 2.190 64.599 62.300 0.181 0.000 1.024 178 V CB -0.789 31.163 31.823 0.215 0.000 0.648 178 V HN 0.551 nan 8.190 nan 0.000 0.447 179 D N 0.012 120.450 120.400 0.064 0.000 2.123 179 D HA -0.146 4.496 4.640 0.003 0.000 0.196 179 D C 1.980 178.377 176.300 0.161 0.000 0.992 179 D CA 0.993 55.046 54.000 0.088 0.000 0.833 179 D CB -0.306 40.536 40.800 0.070 0.000 0.954 179 D HN 0.234 nan 8.370 nan 0.000 0.455 180 L N 0.475 121.717 121.223 0.032 0.000 2.131 180 L HA -0.053 4.289 4.340 0.003 0.000 0.210 180 L C 2.111 178.951 176.870 -0.051 0.000 1.092 180 L CA 1.008 55.826 54.840 -0.038 0.000 0.759 180 L CB -0.688 41.191 42.059 -0.300 0.000 0.903 180 L HN 0.075 nan 8.230 nan 0.000 0.435 181 L N -1.025 120.127 121.223 -0.118 0.000 2.622 181 L HA -0.061 4.281 4.340 0.003 0.000 0.233 181 L C 2.296 178.949 176.870 -0.362 0.000 1.156 181 L CA 0.413 55.063 54.840 -0.316 0.000 0.866 181 L CB -0.575 41.360 42.059 -0.207 0.000 0.980 181 L HN 0.229 nan 8.230 nan 0.000 0.448 182 A N 0.177 122.941 122.820 -0.093 0.000 2.070 182 A HA -0.113 4.209 4.320 0.003 0.000 0.220 182 A C 2.494 179.895 177.584 -0.304 0.000 1.159 182 A CA 1.335 53.252 52.037 -0.200 0.000 0.656 182 A CB -0.343 18.596 19.000 -0.102 0.000 0.800 182 A HN 0.403 nan 8.150 nan 0.000 0.453 183 A N -1.137 121.566 122.820 -0.195 0.000 2.125 183 A HA -0.171 4.151 4.320 0.003 0.000 0.219 183 A C 1.681 179.189 177.584 -0.126 0.000 1.156 183 A CA 1.237 53.220 52.037 -0.090 0.000 0.671 183 A CB -1.015 18.005 19.000 0.034 0.000 0.794 183 A HN 0.772 nan 8.150 nan 0.000 0.459 184 H N -1.362 117.348 119.070 -0.601 0.000 2.563 184 H HA 0.030 4.588 4.556 0.003 0.000 0.272 184 H C 1.967 176.853 175.328 -0.738 0.000 1.005 184 H CA 0.478 56.033 56.048 -0.822 0.000 1.171 184 H CB 0.293 29.170 29.762 -1.474 0.000 1.351 184 H HN 0.561 nan 8.280 nan 0.000 0.602 185 S N 0.461 115.913 115.700 -0.414 0.000 2.489 185 S HA -0.007 4.465 4.470 0.003 0.000 0.228 185 S C 0.593 175.140 174.600 -0.089 0.000 0.995 185 S CA 0.254 58.327 58.200 -0.212 0.000 0.934 185 S CB 0.170 63.183 63.200 -0.312 0.000 0.771 185 S HN 0.146 nan 8.310 nan 0.000 0.522 186 L N 2.101 123.283 121.223 -0.069 0.000 2.679 186 L HA 0.668 5.010 4.340 0.003 0.000 0.238 186 L C -0.124 176.695 176.870 -0.085 0.000 1.330 186 L CA -0.153 54.665 54.840 -0.037 0.000 0.935 186 L CB -0.256 41.803 42.059 0.000 0.000 1.243 186 L HN 0.200 nan 8.230 nan 0.000 0.484 187 A N 0.638 123.386 122.820 -0.120 0.000 2.609 187 A HA 0.948 5.270 4.320 0.003 0.000 0.291 187 A C -0.418 177.067 177.584 -0.166 0.000 1.096 187 A CA -0.054 51.879 52.037 -0.174 0.000 0.684 187 A CB 2.106 20.921 19.000 -0.308 0.000 1.282 187 A HN 0.374 nan 8.150 nan 0.000 0.412 188 S N -0.390 115.188 115.700 -0.203 0.000 2.688 188 S HA 0.740 5.212 4.470 0.003 0.000 0.275 188 S C -1.194 173.234 174.600 -0.287 0.000 1.175 188 S CA -0.493 57.582 58.200 -0.210 0.000 0.818 188 S CB 1.376 64.452 63.200 -0.208 0.000 1.157 188 S HN 1.709 nan 8.310 nan 0.000 0.482 189 Q N -0.275 119.302 119.800 -0.372 0.000 2.387 189 Q HA 0.746 5.088 4.340 0.003 0.000 0.273 189 Q C -0.275 175.495 176.000 -0.384 0.000 1.089 189 Q CA -0.703 54.845 55.803 -0.425 0.000 0.824 189 Q CB 1.732 30.024 28.738 -0.743 0.000 1.367 189 Q HN 0.737 nan 8.270 nan 0.000 0.443 190 E N 1.187 121.223 120.200 -0.273 0.000 2.354 190 E HA 0.158 4.510 4.350 0.003 0.000 0.203 190 E C 1.070 177.680 176.600 0.016 0.000 0.841 190 E CA 0.501 56.795 56.400 -0.177 0.000 1.046 190 E CB 0.503 30.119 29.700 -0.140 0.000 1.040 190 E HN 0.859 nan 8.360 nan 0.000 0.504 191 G N 0.473 109.268 108.800 -0.008 0.000 2.986 191 G HA2 -0.014 3.948 3.960 0.003 0.000 0.213 191 G HA3 -0.014 3.948 3.960 0.003 0.000 0.213 191 G C 1.270 176.207 174.900 0.062 0.000 1.156 191 G CA -0.010 45.120 45.100 0.051 0.000 0.763 191 G HN -0.026 nan 8.290 nan 0.000 0.547 192 L N 0.020 121.245 121.223 0.003 0.000 2.209 192 L HA 0.273 4.615 4.340 0.003 0.000 0.207 192 L C 0.816 177.776 176.870 0.149 0.000 1.094 192 L CA 0.777 55.683 54.840 0.110 0.000 0.790 192 L CB -0.252 41.824 42.059 0.027 0.000 0.932 192 L HN 0.269 nan 8.230 nan 0.000 0.447 193 N N -1.521 117.215 118.700 0.059 0.000 2.653 193 N HA 0.048 4.790 4.740 0.003 0.000 0.261 193 N C 0.582 176.148 175.510 0.094 0.000 1.216 193 N CA 0.266 53.397 53.050 0.135 0.000 0.784 193 N CB 0.785 39.425 38.487 0.254 0.000 1.327 193 N HN -0.041 nan 8.380 nan 0.000 0.539 194 S N 0.782 116.547 115.700 0.108 0.000 2.555 194 S HA -0.035 4.437 4.470 0.003 0.000 0.230 194 S C 1.788 176.463 174.600 0.124 0.000 0.978 194 S CA 0.457 58.738 58.200 0.134 0.000 0.934 194 S CB 0.177 63.442 63.200 0.108 0.000 0.766 194 S HN 0.560 nan 8.310 nan 0.000 0.533 195 A N 2.151 125.034 122.820 0.105 0.000 2.066 195 A HA 0.273 4.595 4.320 0.003 0.000 0.218 195 A C 1.447 179.097 177.584 0.110 0.000 1.157 195 A CA 0.722 52.813 52.037 0.091 0.000 0.670 195 A CB -0.638 18.412 19.000 0.082 0.000 0.804 195 A HN 0.831 nan 8.150 nan 0.000 0.453 196 I N -4.439 116.209 120.570 0.130 0.000 2.954 196 I HA 0.454 4.626 4.170 0.003 0.000 0.312 196 I C -0.249 175.946 176.117 0.129 0.000 1.391 196 I CA -0.984 60.394 61.300 0.130 0.000 0.906 196 I CB 0.030 38.110 38.000 0.133 0.000 2.079 196 I HN 0.041 nan 8.210 nan 0.000 0.618 197 F N 4.226 124.174 119.950 -0.004 0.000 2.608 197 F HA 0.215 4.744 4.527 0.003 0.000 0.380 197 F C 1.487 177.270 175.800 -0.028 0.000 1.083 197 F CA 0.532 58.516 58.000 -0.027 0.000 1.266 197 F CB 0.259 39.249 39.000 -0.017 0.000 1.076 197 F HN 0.510 nan 8.300 nan 0.000 0.574 198 R N 1.918 122.098 120.500 -0.534 0.000 3.651 198 R HA -0.187 4.155 4.340 0.003 0.000 0.292 198 R C -0.229 175.954 176.300 -0.194 0.000 1.161 198 R CA 0.646 56.466 56.100 -0.466 0.000 0.787 198 R CB -2.262 27.735 30.300 -0.507 0.000 1.249 198 R HN 0.741 nan 8.270 nan 0.000 0.476 199 S N 0.393 116.019 115.700 -0.124 0.000 2.515 199 S HA 0.312 4.784 4.470 0.003 0.000 0.285 199 S C -1.964 172.626 174.600 -0.017 0.000 1.265 199 S CA -1.183 57.010 58.200 -0.012 0.000 1.079 199 S CB 1.058 64.302 63.200 0.073 0.000 0.877 199 S HN -0.038 nan 8.310 nan 0.000 0.493 200 P HA 0.176 nan 4.420 nan 0.000 0.272 200 P C 0.342 177.697 177.300 0.091 0.000 1.223 200 P CA -0.582 62.533 63.100 0.025 0.000 0.784 200 P CB 0.431 32.155 31.700 0.039 0.000 0.923 201 L N 0.706 121.970 121.223 0.069 0.000 2.477 201 L HA 0.181 4.523 4.340 0.003 0.000 0.220 201 L C 0.784 177.792 176.870 0.231 0.000 1.106 201 L CA 1.512 56.446 54.840 0.156 0.000 0.851 201 L CB -0.895 41.196 42.059 0.053 0.000 0.994 201 L HN 0.477 nan 8.230 nan 0.000 0.462 202 D N -3.912 116.593 120.400 0.174 0.000 2.610 202 D HA 0.123 4.765 4.640 0.003 0.000 0.271 202 D C 0.687 177.083 176.300 0.160 0.000 1.174 202 D CA 0.142 54.261 54.000 0.199 0.000 0.949 202 D CB 0.598 41.523 40.800 0.208 0.000 1.430 202 D HN -0.137 nan 8.370 nan 0.000 0.467 203 S N -1.411 114.395 115.700 0.178 0.000 2.603 203 S HA 0.029 4.501 4.470 0.003 0.000 0.229 203 S C 0.777 175.407 174.600 0.048 0.000 0.972 203 S CA 0.734 58.999 58.200 0.109 0.000 0.935 203 S CB -1.026 62.209 63.200 0.059 0.000 0.769 203 S HN 0.721 nan 8.310 nan 0.000 0.536 204 T N -0.953 113.628 114.554 0.046 0.000 3.466 204 T HA 0.423 4.775 4.350 0.003 0.000 0.297 204 T C -2.041 172.666 174.700 0.012 0.000 1.640 204 T CA -1.557 60.555 62.100 0.019 0.000 1.631 204 T CB 1.282 70.158 68.868 0.013 0.000 0.928 204 T HN 0.026 nan 8.240 nan 0.000 0.688 205 P HA -0.113 nan 4.420 nan 0.000 0.226 205 P C 0.756 178.047 177.300 -0.015 0.000 1.146 205 P CA 0.974 64.067 63.100 -0.013 0.000 0.773 205 P CB 0.228 31.913 31.700 -0.024 0.000 0.772 206 Q N -0.669 119.126 119.800 -0.009 0.000 2.198 206 Q HA 0.223 4.565 4.340 0.003 0.000 0.209 206 Q C -0.339 175.663 176.000 0.004 0.000 0.848 206 Q CA -0.057 55.740 55.803 -0.010 0.000 0.974 206 Q CB 1.072 29.801 28.738 -0.015 0.000 1.115 206 Q HN 0.081 nan 8.270 nan 0.000 0.494 207 V N 1.055 120.979 119.914 0.017 0.000 2.531 207 V HA 0.250 4.372 4.120 0.003 0.000 0.301 207 V C -0.955 175.175 176.094 0.060 0.000 1.034 207 V CA -0.851 61.468 62.300 0.032 0.000 0.865 207 V CB 1.510 33.340 31.823 0.012 0.000 0.995 207 V HN 0.149 nan 8.190 nan 0.000 0.424 208 F N 6.758 126.664 119.950 -0.073 0.000 2.423 208 F HA 0.526 5.055 4.527 0.003 0.000 0.356 208 F C 0.156 175.915 175.800 -0.068 0.000 1.170 208 F CA -0.487 57.452 58.000 -0.102 0.000 1.163 208 F CB -0.191 38.729 39.000 -0.134 0.000 1.318 208 F HN 0.760 nan 8.300 nan 0.000 0.569 209 D N 1.369 121.565 120.400 -0.340 0.000 2.732 209 D HA 0.213 4.855 4.640 0.003 0.000 0.292 209 D C 0.441 176.597 176.300 -0.240 0.000 1.135 209 D CA -0.679 53.168 54.000 -0.254 0.000 1.071 209 D CB 0.884 41.629 40.800 -0.091 0.000 1.457 209 D HN 0.069 nan 8.370 nan 0.000 0.547 210 T N -0.519 113.969 114.554 -0.109 0.000 3.035 210 T HA -0.082 4.270 4.350 0.003 0.000 0.268 210 T C 1.424 176.169 174.700 0.075 0.000 1.109 210 T CA 0.822 62.925 62.100 0.004 0.000 1.119 210 T CB -0.147 68.697 68.868 -0.041 0.000 0.900 210 T HN 0.258 nan 8.240 nan 0.000 0.503 211 Q N 0.507 120.332 119.800 0.043 0.000 2.173 211 Q HA -0.159 4.183 4.340 0.003 0.000 0.208 211 Q C 1.898 177.954 176.000 0.094 0.000 0.989 211 Q CA 1.386 57.236 55.803 0.078 0.000 0.872 211 Q CB -0.763 28.021 28.738 0.076 0.000 0.909 211 Q HN 0.637 nan 8.270 nan 0.000 0.420 212 F N 0.328 120.226 119.950 -0.087 0.000 2.126 212 F HA -0.263 4.266 4.527 0.003 0.000 0.299 212 F C 1.769 177.490 175.800 -0.131 0.000 1.096 212 F CA 1.287 59.193 58.000 -0.157 0.000 1.255 212 F CB -0.444 38.346 39.000 -0.350 0.000 0.997 212 F HN 0.004 nan 8.300 nan 0.000 0.479 213 Y N 0.148 120.266 120.300 -0.303 0.000 2.242 213 Y HA -0.120 4.433 4.550 0.004 0.000 0.291 213 Y C 2.404 178.290 175.900 -0.023 0.000 1.137 213 Y CA 1.631 59.502 58.100 -0.383 0.000 1.181 213 Y CB -0.670 37.518 38.460 -0.453 0.000 0.989 213 Y HN 0.068 nan 8.280 nan 0.000 0.527 214 I N -0.068 120.594 120.570 0.154 0.000 2.163 214 I HA -0.263 3.909 4.170 0.003 0.000 0.240 214 I C 2.070 178.254 176.117 0.111 0.000 1.081 214 I CA 1.593 63.008 61.300 0.190 0.000 1.353 214 I CB -0.367 37.735 38.000 0.170 0.000 1.054 214 I HN 0.209 nan 8.210 nan 0.000 0.407 215 E N 0.253 120.481 120.200 0.048 0.000 2.204 215 E HA -0.178 4.174 4.350 0.003 0.000 0.194 215 E C 2.035 178.570 176.600 -0.109 0.000 0.989 215 E CA 1.779 58.170 56.400 -0.015 0.000 0.824 215 E CB -0.133 29.595 29.700 0.046 0.000 0.756 215 E HN 0.604 nan 8.360 nan 0.000 0.477 216 T N -0.522 113.953 114.554 -0.132 0.000 3.035 216 T HA -0.050 4.302 4.350 0.003 0.000 0.268 216 T C 1.628 176.256 174.700 -0.120 0.000 1.109 216 T CA 0.314 62.325 62.100 -0.149 0.000 1.119 216 T CB 0.063 68.810 68.868 -0.202 0.000 0.900 216 T HN -0.029 nan 8.240 nan 0.000 0.503 217 L N -0.230 120.969 121.223 -0.039 0.000 2.509 217 L HA 0.462 4.804 4.340 0.003 0.000 0.222 217 L C 0.539 177.345 176.870 -0.105 0.000 1.123 217 L CA 0.118 54.927 54.840 -0.052 0.000 0.856 217 L CB -0.816 41.299 42.059 0.092 0.000 0.985 217 L HN 0.270 nan 8.230 nan 0.000 0.456 218 L N 0.445 121.600 121.223 -0.113 0.000 2.439 218 L HA 0.079 4.421 4.340 0.003 0.000 0.269 218 L C 0.558 177.337 176.870 -0.152 0.000 1.179 218 L CA 0.225 54.984 54.840 -0.136 0.000 0.828 218 L CB 0.218 42.188 42.059 -0.148 0.000 1.106 218 L HN 0.092 nan 8.230 nan 0.000 0.467 219 K N 2.387 122.706 120.400 -0.134 0.000 2.472 219 K HA 0.205 4.527 4.320 0.003 0.000 0.280 219 K C 0.410 176.927 176.600 -0.138 0.000 1.028 219 K CA 0.174 56.387 56.287 -0.124 0.000 1.045 219 K CB 0.060 32.501 32.500 -0.099 0.000 0.902 219 K HN 0.842 nan 8.250 nan 0.000 0.478 220 G N 2.032 110.749 108.800 -0.138 0.000 2.335 220 G HA2 0.038 4.000 3.960 0.003 0.000 0.268 220 G HA3 0.038 4.000 3.960 0.003 0.000 0.268 220 G C 0.310 175.143 174.900 -0.111 0.000 1.228 220 G CA -0.286 44.727 45.100 -0.144 0.000 0.968 220 G HN 0.612 nan 8.290 nan 0.000 0.459 221 T N 1.217 115.706 114.554 -0.107 0.000 3.019 221 T HA 0.153 4.505 4.350 0.003 0.000 0.247 221 T C 1.100 175.767 174.700 -0.055 0.000 0.992 221 T CA 0.691 62.749 62.100 -0.071 0.000 1.036 221 T CB 0.292 69.123 68.868 -0.062 0.000 1.063 221 T HN 0.472 nan 8.240 nan 0.000 0.476 222 T N 2.379 116.894 114.554 -0.064 0.000 2.824 222 T HA 0.468 4.820 4.350 0.003 0.000 0.280 222 T C -0.716 173.955 174.700 -0.048 0.000 0.995 222 T CA -0.510 61.566 62.100 -0.039 0.000 1.009 222 T CB 2.229 71.088 68.868 -0.016 0.000 0.955 222 T HN 0.086 nan 8.240 nan 0.000 0.452 223 Q N 3.716 123.500 119.800 -0.027 0.000 2.331 223 Q HA 0.258 4.600 4.340 0.003 0.000 0.257 223 Q C -1.559 174.442 176.000 0.002 0.000 0.957 223 Q CA -2.203 53.585 55.803 -0.026 0.000 0.923 223 Q CB 1.134 29.863 28.738 -0.015 0.000 1.212 223 Q HN 0.350 nan 8.270 nan 0.000 0.443 224 P HA 0.094 nan 4.420 nan 0.000 0.231 224 P C 0.127 177.469 177.300 0.070 0.000 1.168 224 P CA 0.371 63.503 63.100 0.053 0.000 0.779 224 P CB 0.571 32.316 31.700 0.076 0.000 0.844 225 G N 0.277 109.119 108.800 0.070 0.000 2.816 225 G HA2 0.455 4.417 3.960 0.003 0.000 0.288 225 G HA3 0.455 4.417 3.960 0.003 0.000 0.288 225 G C -2.183 172.750 174.900 0.056 0.000 1.334 225 G CA -1.269 43.877 45.100 0.076 0.000 0.978 225 G HN -0.273 nan 8.290 nan 0.000 0.493 226 P HA -0.001 nan 4.420 nan 0.000 0.218 226 P C 0.720 178.044 177.300 0.040 0.000 1.148 226 P CA 1.520 64.646 63.100 0.043 0.000 0.822 226 P CB 0.178 31.904 31.700 0.042 0.000 0.784 227 S N -2.754 112.977 115.700 0.050 0.000 2.705 227 S HA 0.522 4.994 4.470 0.003 0.000 0.280 227 S C -1.142 173.492 174.600 0.057 0.000 1.174 227 S CA -1.005 57.223 58.200 0.047 0.000 0.823 227 S CB 0.752 63.982 63.200 0.050 0.000 1.162 227 S HN -0.259 nan 8.310 nan 0.000 0.487 228 L N 1.677 122.929 121.223 0.049 0.000 2.325 228 L HA 0.653 4.995 4.340 0.003 0.000 0.279 228 L C 1.138 178.066 176.870 0.098 0.000 1.054 228 L CA 0.145 55.015 54.840 0.050 0.000 0.804 228 L CB 0.810 42.873 42.059 0.006 0.000 1.200 228 L HN 1.137 nan 8.230 nan 0.000 0.436 229 G N 1.590 110.481 108.800 0.152 0.000 2.510 229 G HA2 0.243 4.205 3.960 0.003 0.000 0.280 229 G HA3 0.243 4.205 3.960 0.003 0.000 0.280 229 G C -0.709 174.324 174.900 0.223 0.000 1.386 229 G CA -0.449 44.781 45.100 0.217 0.000 1.047 229 G HN 0.369 nan 8.290 nan 0.000 0.527 230 F N 1.000 121.034 119.950 0.140 0.000 2.538 230 F HA 0.379 4.907 4.527 0.002 0.000 0.371 230 F C 1.109 177.002 175.800 0.155 0.000 1.087 230 F CA -0.098 57.974 58.000 0.119 0.000 1.250 230 F CB 0.425 39.487 39.000 0.103 0.000 1.110 230 F HN 1.133 nan 8.300 nan 0.000 0.570 231 A N 3.620 125.982 122.820 -0.764 0.000 2.783 231 A HA -0.305 4.017 4.320 0.003 0.000 0.292 231 A C 0.498 177.932 177.584 -0.251 0.000 1.495 231 A CA 1.237 52.923 52.037 -0.585 0.000 0.787 231 A CB -2.420 16.074 19.000 -0.843 0.000 1.017 231 A HN 0.880 nan 8.150 nan 0.000 0.516 232 E N 0.078 120.172 120.200 -0.177 0.000 2.216 232 E HA 0.487 4.839 4.350 0.003 0.000 0.279 232 E C -0.016 176.426 176.600 -0.264 0.000 0.997 232 E CA -0.661 55.564 56.400 -0.292 0.000 0.817 232 E CB 0.603 30.170 29.700 -0.222 0.000 1.096 232 E HN 0.436 nan 8.360 nan 0.000 0.393 233 E N 2.393 122.388 120.200 -0.342 0.000 2.281 233 E HA 0.259 4.611 4.350 0.003 0.000 0.262 233 E C -0.693 175.755 176.600 -0.253 0.000 0.933 233 E CA -1.017 55.236 56.400 -0.245 0.000 0.809 233 E CB 1.293 30.865 29.700 -0.214 0.000 1.242 233 E HN 0.403 nan 8.360 nan 0.000 0.418 234 L N 1.443 122.558 121.223 -0.180 0.000 2.453 234 L HA 0.061 4.403 4.340 0.003 0.000 0.272 234 L C 0.725 177.484 176.870 -0.184 0.000 1.182 234 L CA 0.630 55.375 54.840 -0.157 0.000 0.858 234 L CB 0.368 42.356 42.059 -0.117 0.000 1.120 234 L HN 0.565 nan 8.230 nan 0.000 0.474 235 S N 4.922 120.512 115.700 -0.184 0.000 2.766 235 S HA 0.660 5.132 4.470 0.003 0.000 0.307 235 S C -2.063 172.381 174.600 -0.260 0.000 1.121 235 S CA -0.974 57.092 58.200 -0.222 0.000 0.980 235 S CB 1.728 64.809 63.200 -0.198 0.000 1.159 235 S HN 0.548 nan 8.310 nan 0.000 0.546 236 P HA 0.238 nan 4.420 nan 0.000 0.235 236 P C -0.530 176.502 177.300 -0.447 0.000 1.177 236 P CA 0.464 63.244 63.100 -0.532 0.000 0.785 236 P CB -0.271 30.957 31.700 -0.787 0.000 0.885 237 F N -2.676 117.268 119.950 -0.010 0.000 2.693 237 F HA 0.576 5.104 4.527 0.002 0.000 0.309 237 F C -2.963 172.841 175.800 0.006 0.000 1.129 237 F CA -3.472 54.527 58.000 -0.002 0.000 0.948 237 F CB -0.443 38.559 39.000 0.003 0.000 1.315 237 F HN -0.449 nan 8.300 nan 0.000 0.447 238 P HA 0.215 nan 4.420 nan 0.000 0.264 238 P C 0.804 178.198 177.300 0.157 0.000 1.183 238 P CA 1.867 65.050 63.100 0.137 0.000 0.763 238 P CB 0.592 32.350 31.700 0.096 0.000 0.807 239 G N 1.506 110.381 108.800 0.125 0.000 2.253 239 G HA2 -0.280 3.682 3.960 0.003 0.000 0.251 239 G HA3 -0.280 3.682 3.960 0.003 0.000 0.251 239 G C 0.202 175.192 174.900 0.151 0.000 0.998 239 G CA 0.146 45.321 45.100 0.124 0.000 0.621 239 G HN 0.635 nan 8.290 nan 0.000 0.524 240 E N -0.138 120.168 120.200 0.176 0.000 2.249 240 E HA 0.616 4.968 4.350 0.003 0.000 0.280 240 E C -0.751 175.934 176.600 0.142 0.000 1.016 240 E CA -1.071 55.429 56.400 0.167 0.000 0.830 240 E CB 0.508 30.303 29.700 0.158 0.000 1.081 240 E HN 0.218 nan 8.360 nan 0.000 0.395 241 F N 3.803 123.762 119.950 0.015 0.000 2.422 241 F HA 0.439 4.968 4.527 0.003 0.000 0.333 241 F C -0.472 175.326 175.800 -0.003 0.000 1.095 241 F CA -0.741 57.259 58.000 -0.001 0.000 1.038 241 F CB 1.094 40.090 39.000 -0.007 0.000 1.156 241 F HN 0.380 nan 8.300 nan 0.000 0.483 242 R N 8.133 128.323 120.500 -0.517 0.000 2.451 242 R HA 0.448 4.790 4.340 0.003 0.000 0.307 242 R C -1.046 174.987 176.300 -0.446 0.000 0.965 242 R CA -0.858 55.075 56.100 -0.280 0.000 0.865 242 R CB 1.222 31.376 30.300 -0.243 0.000 1.174 242 R HN 0.912 nan 8.270 nan 0.000 0.455 243 M N 2.737 122.313 119.600 -0.039 0.000 2.314 243 M HA 0.352 4.834 4.480 0.003 0.000 0.342 243 M C 0.790 177.077 176.300 -0.021 0.000 1.171 243 M CA -0.414 54.904 55.300 0.032 0.000 1.098 243 M CB 1.866 34.640 32.600 0.291 0.000 1.559 243 M HN 0.637 nan 8.290 nan 0.000 0.459 244 R N 1.332 121.786 120.500 -0.077 0.000 2.103 244 R HA -0.143 4.199 4.340 0.003 0.000 0.242 244 R C 2.124 178.401 176.300 -0.038 0.000 1.142 244 R CA 2.660 58.709 56.100 -0.085 0.000 0.960 244 R CB -0.244 29.987 30.300 -0.116 0.000 0.858 244 R HN 1.040 nan 8.270 nan 0.000 0.439 245 S N 0.307 116.018 115.700 0.019 0.000 2.368 245 S HA -0.149 4.323 4.470 0.003 0.000 0.225 245 S C 1.435 176.066 174.600 0.051 0.000 1.030 245 S CA 1.442 59.672 58.200 0.050 0.000 0.999 245 S CB -0.318 62.950 63.200 0.114 0.000 0.844 245 S HN 0.311 nan 8.310 nan 0.000 0.459 246 D N 2.391 122.868 120.400 0.128 0.000 2.097 246 D HA 0.095 4.737 4.640 0.003 0.000 0.197 246 D C 2.335 178.556 176.300 -0.131 0.000 0.984 246 D CA 1.456 55.560 54.000 0.174 0.000 0.826 246 D CB -0.752 40.304 40.800 0.427 0.000 0.973 246 D HN 0.514 nan 8.370 nan 0.000 0.460 247 A N 0.524 123.271 122.820 -0.120 0.000 1.902 247 A HA -0.154 4.168 4.320 0.003 0.000 0.217 247 A C 2.113 179.537 177.584 -0.268 0.000 1.181 247 A CA 1.026 52.938 52.037 -0.210 0.000 0.623 247 A CB -0.620 18.285 19.000 -0.158 0.000 0.818 247 A HN 0.153 nan 8.150 nan 0.000 0.443 248 L N -0.541 120.565 121.223 -0.196 0.000 2.056 248 L HA -0.045 4.297 4.340 0.003 0.000 0.207 248 L C 2.452 179.177 176.870 -0.242 0.000 1.078 248 L CA 1.391 56.124 54.840 -0.178 0.000 0.749 248 L CB -0.868 41.131 42.059 -0.100 0.000 0.901 248 L HN 0.370 nan 8.230 nan 0.000 0.433 249 L N -1.230 119.818 121.223 -0.292 0.000 2.141 249 L HA -0.171 4.171 4.340 0.003 0.000 0.209 249 L C 2.590 179.052 176.870 -0.680 0.000 1.094 249 L CA 1.006 55.653 54.840 -0.322 0.000 0.763 249 L CB -0.733 41.249 42.059 -0.128 0.000 0.908 249 L HN 0.254 nan 8.230 nan 0.000 0.437 250 A N 0.270 122.343 122.820 -1.245 0.000 1.933 250 A HA -0.197 4.125 4.320 0.003 0.000 0.218 250 A C 2.357 179.592 177.584 -0.583 0.000 1.175 250 A CA 1.655 52.801 52.037 -1.486 0.000 0.628 250 A CB -0.347 17.862 19.000 -1.319 0.000 0.814 250 A HN 0.371 nan 8.150 nan 0.000 0.444 251 R N -0.725 119.541 120.500 -0.389 0.000 2.265 251 R HA 0.092 4.434 4.340 0.003 0.000 0.194 251 R C 0.139 176.358 176.300 -0.134 0.000 0.931 251 R CA 0.078 56.052 56.100 -0.210 0.000 1.032 251 R CB 0.152 30.342 30.300 -0.183 0.000 0.980 251 R HN 0.494 nan 8.270 nan 0.000 0.497 252 D N 0.678 120.999 120.400 -0.132 0.000 2.424 252 D HA -0.048 4.594 4.640 0.003 0.000 0.244 252 D C 0.902 177.181 176.300 -0.035 0.000 1.134 252 D CA 0.181 54.139 54.000 -0.070 0.000 0.881 252 D CB 1.267 42.032 40.800 -0.057 0.000 1.191 252 D HN 0.120 nan 8.370 nan 0.000 0.445 253 S N 4.042 119.731 115.700 -0.018 0.000 2.419 253 S HA -0.199 4.273 4.470 0.003 0.000 0.235 253 S C 1.683 176.293 174.600 0.017 0.000 1.019 253 S CA 0.712 58.913 58.200 0.000 0.000 0.982 253 S CB 0.018 63.218 63.200 0.001 0.000 0.789 253 S HN 0.494 nan 8.310 nan 0.000 0.490 254 R N 1.163 121.675 120.500 0.020 0.000 2.148 254 R HA 0.056 4.398 4.340 0.003 0.000 0.223 254 R C 2.148 178.484 176.300 0.059 0.000 1.088 254 R CA 1.631 57.754 56.100 0.037 0.000 0.985 254 R CB -0.308 30.016 30.300 0.040 0.000 0.880 254 R HN 0.794 nan 8.270 nan 0.000 0.451 255 T N -4.711 109.882 114.554 0.066 0.000 2.975 255 T HA 0.347 4.699 4.350 0.003 0.000 0.261 255 T C 1.768 176.561 174.700 0.155 0.000 0.984 255 T CA 0.171 62.345 62.100 0.124 0.000 0.911 255 T CB 0.500 69.460 68.868 0.153 0.000 1.127 255 T HN 0.079 nan 8.240 nan 0.000 0.514 256 A N 1.009 123.877 122.820 0.080 0.000 1.940 256 A HA -0.051 4.270 4.320 0.003 0.000 0.219 256 A C 2.465 180.130 177.584 0.134 0.000 1.176 256 A CA 1.578 53.665 52.037 0.083 0.000 0.631 256 A CB -1.431 17.579 19.000 0.018 0.000 0.814 256 A HN 0.672 nan 8.150 nan 0.000 0.446 257 c N -1.648 117.010 118.600 0.096 0.000 2.457 257 c HA 0.036 4.608 4.570 0.003 0.000 0.278 257 c C 2.751 176.883 174.090 0.070 0.000 1.309 257 c CA 1.178 57.551 56.329 0.075 0.000 1.735 257 c CB -1.074 41.463 42.510 0.046 0.000 1.992 257 c HN 0.712 nan 8.230 nan 0.000 0.493 258 R N 0.307 120.860 120.500 0.087 0.000 2.092 258 R HA -0.096 4.246 4.340 0.003 0.000 0.231 258 R C 2.163 178.483 176.300 0.033 0.000 1.119 258 R CA 1.396 57.524 56.100 0.047 0.000 0.970 258 R CB -0.853 29.489 30.300 0.071 0.000 0.864 258 R HN 0.724 nan 8.270 nan 0.000 0.440 259 W N 1.303 122.580 121.300 -0.037 0.000 2.335 259 W HA -0.228 4.434 4.660 0.003 0.000 0.311 259 W C 1.805 178.275 176.519 -0.081 0.000 1.213 259 W CA 2.053 59.389 57.345 -0.016 0.000 1.274 259 W CB -0.404 29.108 29.460 0.086 0.000 1.148 259 W HN 0.353 nan 8.180 nan 0.000 0.498 260 Q N 0.282 120.213 119.800 0.219 0.000 2.124 260 Q HA -0.201 4.141 4.340 0.003 0.000 0.202 260 Q C 2.389 178.314 176.000 -0.125 0.000 0.977 260 Q CA 2.592 58.441 55.803 0.076 0.000 0.850 260 Q CB -0.319 28.469 28.738 0.083 0.000 0.901 260 Q HN 0.192 nan 8.270 nan 0.000 0.429 261 S N -0.740 114.884 115.700 -0.127 0.000 2.474 261 S HA -0.057 4.415 4.470 0.003 0.000 0.235 261 S C 1.678 176.124 174.600 -0.257 0.000 0.997 261 S CA 0.570 58.666 58.200 -0.174 0.000 0.949 261 S CB -0.002 63.126 63.200 -0.121 0.000 0.766 261 S HN 0.321 nan 8.310 nan 0.000 0.517 262 M N 2.504 121.862 119.600 -0.404 0.000 2.556 262 M HA 0.081 4.563 4.480 0.003 0.000 0.245 262 M C 2.093 178.118 176.300 -0.458 0.000 1.128 262 M CA 1.225 56.148 55.300 -0.630 0.000 1.069 262 M CB -1.273 30.455 32.600 -1.452 0.000 1.469 262 M HN 0.724 nan 8.290 nan 0.000 0.494 263 T N -2.441 111.942 114.554 -0.284 0.000 3.014 263 T HA -0.002 4.350 4.350 0.003 0.000 0.263 263 T C 1.635 176.253 174.700 -0.136 0.000 1.078 263 T CA 1.287 63.301 62.100 -0.143 0.000 1.135 263 T CB -0.266 68.541 68.868 -0.101 0.000 0.895 263 T HN 0.376 nan 8.240 nan 0.000 0.480 264 S N -0.209 115.388 115.700 -0.172 0.000 2.540 264 S HA 0.408 4.880 4.470 0.003 0.000 0.218 264 S C 0.581 175.124 174.600 -0.095 0.000 0.977 264 S CA -0.403 57.721 58.200 -0.125 0.000 0.918 264 S CB 0.186 63.297 63.200 -0.148 0.000 0.806 264 S HN 0.382 nan 8.310 nan 0.000 0.496 265 S N 0.868 116.504 115.700 -0.107 0.000 2.720 265 S HA 0.421 4.893 4.470 0.003 0.000 0.278 265 S C 0.155 174.703 174.600 -0.087 0.000 1.172 265 S CA -0.725 57.425 58.200 -0.083 0.000 1.019 265 S CB 0.783 63.937 63.200 -0.076 0.000 1.049 265 S HN 0.188 nan 8.310 nan 0.000 0.483 266 N N 3.273 121.934 118.700 -0.066 0.000 2.188 266 N HA -0.105 4.637 4.740 0.003 0.000 0.184 266 N C 1.520 177.014 175.510 -0.026 0.000 1.018 266 N CA 1.076 54.087 53.050 -0.064 0.000 0.858 266 N CB -0.104 38.358 38.487 -0.041 0.000 0.989 266 N HN 0.846 nan 8.380 nan 0.000 0.426 267 E N 0.796 120.988 120.200 -0.013 0.000 2.077 267 E HA -0.105 4.247 4.350 0.003 0.000 0.193 267 E C 1.837 178.440 176.600 0.005 0.000 0.989 267 E CA 0.767 57.172 56.400 0.008 0.000 0.800 267 E CB 0.209 29.909 29.700 0.000 0.000 0.746 267 E HN -0.008 nan 8.360 nan 0.000 0.452 268 V N 1.470 121.368 119.914 -0.026 0.000 2.295 268 V HA -0.298 3.824 4.120 0.003 0.000 0.246 268 V C 2.500 178.575 176.094 -0.031 0.000 1.049 268 V CA 2.072 64.351 62.300 -0.035 0.000 1.024 268 V CB -0.473 31.309 31.823 -0.069 0.000 0.648 268 V HN 0.459 nan 8.190 nan 0.000 0.447 269 M N 0.336 119.896 119.600 -0.067 0.000 2.108 269 M HA -0.133 4.349 4.480 0.003 0.000 0.261 269 M C 2.048 178.399 176.300 0.086 0.000 1.066 269 M CA 2.435 57.693 55.300 -0.070 0.000 1.107 269 M CB -0.661 31.839 32.600 -0.166 0.000 1.356 269 M HN 0.396 nan 8.290 nan 0.000 0.406 270 G N -0.157 108.725 108.800 0.137 0.000 2.440 270 G HA2 -0.239 3.723 3.960 0.003 0.000 0.218 270 G HA3 -0.239 3.723 3.960 0.003 0.000 0.218 270 G C 1.410 176.449 174.900 0.231 0.000 1.154 270 G CA 0.515 45.792 45.100 0.296 0.000 0.767 270 G HN 0.467 nan 8.290 nan 0.000 0.552 271 Q N 0.137 120.011 119.800 0.125 0.000 2.079 271 Q HA 0.014 4.356 4.340 0.003 0.000 0.200 271 Q C 2.860 178.909 176.000 0.082 0.000 0.974 271 Q CA 0.825 56.678 55.803 0.083 0.000 0.840 271 Q CB -0.224 28.541 28.738 0.044 0.000 0.898 271 Q HN 0.482 nan 8.270 nan 0.000 0.430 272 R N -0.704 119.847 120.500 0.085 0.000 2.075 272 R HA -0.160 4.182 4.340 0.003 0.000 0.232 272 R C 2.212 178.585 176.300 0.120 0.000 1.126 272 R CA 1.260 57.404 56.100 0.074 0.000 0.963 272 R CB -0.485 29.838 30.300 0.038 0.000 0.858 272 R HN 0.259 nan 8.270 nan 0.000 0.435 273 Y N 1.887 122.225 120.300 0.063 0.000 2.114 273 Y HA -0.238 4.314 4.550 0.003 0.000 0.284 273 Y C 2.590 178.514 175.900 0.040 0.000 1.143 273 Y CA 1.592 59.744 58.100 0.086 0.000 1.135 273 Y CB -0.278 38.327 38.460 0.241 0.000 0.980 273 Y HN -0.129 nan 8.280 nan 0.000 0.499 274 R N 0.252 120.748 120.500 -0.006 0.000 2.091 274 R HA -0.212 4.130 4.340 0.003 0.000 0.238 274 R C 2.328 178.560 176.300 -0.112 0.000 1.136 274 R CA 1.474 57.505 56.100 -0.114 0.000 0.959 274 R CB -0.632 29.666 30.300 -0.003 0.000 0.856 274 R HN 0.477 nan 8.270 nan 0.000 0.437 275 A N 0.704 123.500 122.820 -0.042 0.000 1.883 275 A HA -0.137 4.185 4.320 0.003 0.000 0.217 275 A C 2.380 179.954 177.584 -0.016 0.000 1.186 275 A CA 1.857 53.883 52.037 -0.018 0.000 0.624 275 A CB -0.878 18.129 19.000 0.012 0.000 0.822 275 A HN 0.554 nan 8.150 nan 0.000 0.444 276 A N -1.011 121.792 122.820 -0.027 0.000 1.877 276 A HA -0.126 4.196 4.320 0.003 0.000 0.216 276 A C 2.185 179.735 177.584 -0.056 0.000 1.186 276 A CA 2.022 54.064 52.037 0.008 0.000 0.620 276 A CB -0.505 18.474 19.000 -0.036 0.000 0.822 276 A HN 0.428 nan 8.150 nan 0.000 0.443 277 M N -0.345 119.104 119.600 -0.252 0.000 2.159 277 M HA -0.130 4.352 4.480 0.003 0.000 0.263 277 M C 2.452 178.691 176.300 -0.102 0.000 1.063 277 M CA 1.537 56.685 55.300 -0.254 0.000 1.110 277 M CB -1.474 30.845 32.600 -0.468 0.000 1.374 277 M HN 0.506 nan 8.290 nan 0.000 0.411 278 A N -0.058 122.714 122.820 -0.079 0.000 1.969 278 A HA -0.191 4.131 4.320 0.003 0.000 0.218 278 A C 2.323 179.907 177.584 -0.000 0.000 1.169 278 A CA 1.853 53.866 52.037 -0.041 0.000 0.635 278 A CB -0.581 18.395 19.000 -0.040 0.000 0.810 278 A HN 0.519 nan 8.150 nan 0.000 0.445 279 K N -0.861 119.567 120.400 0.046 0.000 2.062 279 K HA -0.042 4.280 4.320 0.003 0.000 0.205 279 K C 2.084 178.761 176.600 0.128 0.000 1.051 279 K CA 1.459 57.791 56.287 0.074 0.000 0.941 279 K CB -0.239 32.334 32.500 0.123 0.000 0.719 279 K HN 0.462 nan 8.250 nan 0.000 0.440 280 M N 1.123 120.873 119.600 0.250 0.000 2.213 280 M HA -0.146 4.336 4.480 0.003 0.000 0.263 280 M C 1.844 178.228 176.300 0.139 0.000 1.062 280 M CA 1.909 57.393 55.300 0.307 0.000 1.105 280 M CB -0.058 32.690 32.600 0.248 0.000 1.385 280 M HN 0.254 nan 8.290 nan 0.000 0.417 281 S N -0.434 115.305 115.700 0.064 0.000 2.474 281 S HA -0.053 4.419 4.470 0.003 0.000 0.235 281 S C 1.172 175.777 174.600 0.008 0.000 0.997 281 S CA 0.887 59.102 58.200 0.025 0.000 0.949 281 S CB -0.833 62.358 63.200 -0.016 0.000 0.766 281 S HN 0.542 nan 8.310 nan 0.000 0.517 282 V N -1.742 118.184 119.914 0.021 0.000 3.176 282 V HA 0.518 4.640 4.120 0.003 0.000 0.332 282 V C 0.101 176.219 176.094 0.041 0.000 1.414 282 V CA -0.839 61.496 62.300 0.059 0.000 1.133 282 V CB -0.726 31.108 31.823 0.019 0.000 1.088 282 V HN 0.221 nan 8.190 nan 0.000 0.473 283 L N 3.321 124.501 121.223 -0.073 0.000 2.513 283 L HA 0.598 4.940 4.340 0.003 0.000 0.272 283 L C 1.468 178.034 176.870 -0.508 0.000 1.187 283 L CA 2.031 56.604 54.840 -0.444 0.000 0.895 283 L CB 0.193 42.016 42.059 -0.393 0.000 1.147 283 L HN 0.633 nan 8.230 nan 0.000 0.483 284 G N 2.178 110.483 108.800 -0.825 0.000 2.175 284 G HA2 -0.260 3.702 3.960 0.003 0.000 0.244 284 G HA3 -0.260 3.702 3.960 0.003 0.000 0.244 284 G C 0.038 174.443 174.900 -0.825 0.000 0.982 284 G CA -0.073 44.660 45.100 -0.612 0.000 0.641 284 G HN 0.405 nan 8.290 nan 0.000 0.527 285 F N -0.075 119.793 119.950 -0.136 0.000 2.629 285 F HA 0.632 5.161 4.527 0.003 0.000 0.316 285 F C -0.458 175.303 175.800 -0.067 0.000 1.081 285 F CA -1.092 56.867 58.000 -0.068 0.000 0.954 285 F CB 1.681 40.644 39.000 -0.063 0.000 1.337 285 F HN -0.070 nan 8.300 nan 0.000 0.474 286 D N 0.907 121.397 120.400 0.150 0.000 2.373 286 D HA 0.220 4.862 4.640 0.003 0.000 0.227 286 D C 1.018 177.360 176.300 0.069 0.000 1.091 286 D CA -0.541 53.502 54.000 0.070 0.000 0.840 286 D CB 0.931 41.760 40.800 0.048 0.000 1.060 286 D HN 0.628 nan 8.370 nan 0.000 0.502 287 R N 3.108 123.626 120.500 0.029 0.000 2.152 287 R HA -0.083 4.259 4.340 0.003 0.000 0.232 287 R C 0.454 176.743 176.300 -0.018 0.000 1.117 287 R CA 0.705 56.800 56.100 -0.007 0.000 0.981 287 R CB -0.240 30.043 30.300 -0.027 0.000 0.870 287 R HN 0.203 nan 8.270 nan 0.000 0.451 288 N N 1.050 119.747 118.700 -0.005 0.000 2.550 288 N HA -0.008 4.734 4.740 0.003 0.000 0.186 288 N C 0.909 176.417 175.510 -0.004 0.000 1.110 288 N CA 1.091 54.136 53.050 -0.009 0.000 0.912 288 N CB 0.540 39.025 38.487 -0.004 0.000 0.968 288 N HN 0.444 nan 8.380 nan 0.000 0.448 289 A N -0.079 122.746 122.820 0.009 0.000 2.348 289 A HA 0.282 4.604 4.320 0.003 0.000 0.224 289 A C 0.698 178.278 177.584 -0.006 0.000 1.227 289 A CA -0.139 51.906 52.037 0.015 0.000 0.885 289 A CB 0.205 19.233 19.000 0.047 0.000 0.933 289 A HN 0.073 nan 8.150 nan 0.000 0.506 290 L N -0.487 120.712 121.223 -0.040 0.000 2.352 290 L HA 0.445 4.787 4.340 0.003 0.000 0.269 290 L C -0.089 176.716 176.870 -0.108 0.000 1.034 290 L CA -0.639 54.143 54.840 -0.097 0.000 0.806 290 L CB 1.768 43.735 42.059 -0.154 0.000 1.244 290 L HN -0.059 nan 8.230 nan 0.000 0.447 291 T N -0.181 114.288 114.554 -0.140 0.000 2.829 291 T HA 0.154 4.506 4.350 0.003 0.000 0.282 291 T C -0.605 173.978 174.700 -0.196 0.000 0.990 291 T CA -0.372 61.655 62.100 -0.123 0.000 1.028 291 T CB 1.254 70.075 68.868 -0.079 0.000 0.951 291 T HN 0.395 nan 8.240 nan 0.000 0.460 292 D N 1.477 121.791 120.400 -0.143 0.000 2.316 292 D HA 0.213 4.855 4.640 0.003 0.000 0.245 292 D C -0.302 175.925 176.300 -0.121 0.000 1.171 292 D CA -0.580 53.327 54.000 -0.155 0.000 0.856 292 D CB 0.480 41.227 40.800 -0.090 0.000 1.090 292 D HN 0.498 nan 8.370 nan 0.000 0.476 293 c N 2.969 121.470 118.600 -0.165 0.000 2.859 293 c HA 0.178 4.750 4.570 0.003 0.000 0.256 293 c C 1.960 176.104 174.090 0.091 0.000 1.660 293 c CA -0.426 55.884 56.329 -0.033 0.000 1.755 293 c CB -1.054 41.425 42.510 -0.052 0.000 3.127 293 c HN 0.591 nan 8.230 nan 0.000 0.494 294 S N 2.079 117.809 115.700 0.049 0.000 2.419 294 S HA -0.187 4.285 4.470 0.003 0.000 0.233 294 S C 1.550 176.189 174.600 0.066 0.000 1.016 294 S CA 2.183 60.428 58.200 0.075 0.000 0.974 294 S CB -0.246 62.970 63.200 0.026 0.000 0.786 294 S HN 0.923 nan 8.310 nan 0.000 0.492 295 D N 1.080 121.520 120.400 0.068 0.000 2.310 295 D HA -0.062 4.580 4.640 0.003 0.000 0.212 295 D C 1.406 177.773 176.300 0.112 0.000 0.965 295 D CA 0.382 54.434 54.000 0.088 0.000 0.879 295 D CB -0.428 40.438 40.800 0.109 0.000 0.921 295 D HN 0.273 nan 8.370 nan 0.000 0.510 296 V N 0.585 120.537 119.914 0.063 0.000 2.759 296 V HA -0.072 4.050 4.120 0.003 0.000 0.256 296 V C 0.974 177.091 176.094 0.039 0.000 1.080 296 V CA 0.527 62.816 62.300 -0.019 0.000 1.101 296 V CB -0.540 31.165 31.823 -0.197 0.000 0.698 296 V HN 0.270 nan 8.190 nan 0.000 0.477 297 I N 3.265 123.838 120.570 0.005 0.000 2.452 297 I HA 0.216 4.388 4.170 0.003 0.000 0.287 297 I C -1.769 174.328 176.117 -0.032 0.000 1.079 297 I CA -2.864 58.391 61.300 -0.076 0.000 1.387 297 I CB 0.119 38.058 38.000 -0.103 0.000 1.404 297 I HN 0.168 nan 8.210 nan 0.000 0.522 298 P HA 0.226 nan 4.420 nan 0.000 0.278 298 P C -0.480 176.798 177.300 -0.037 0.000 1.258 298 P CA -0.462 62.629 63.100 -0.015 0.000 0.811 298 P CB 0.840 32.537 31.700 -0.006 0.000 1.063 299 S N -0.128 115.560 115.700 -0.020 0.000 2.592 299 S HA 0.479 4.951 4.470 0.003 0.000 0.271 299 S C 0.477 175.054 174.600 -0.038 0.000 1.326 299 S CA -0.464 57.721 58.200 -0.025 0.000 1.024 299 S CB 0.468 63.662 63.200 -0.009 0.000 0.921 299 S HN 0.696 nan 8.310 nan 0.000 0.527 300 A N 1.515 124.310 122.820 -0.042 0.000 2.264 300 A HA 0.677 4.999 4.320 0.003 0.000 0.304 300 A C 0.326 177.895 177.584 -0.025 0.000 1.100 300 A CA -0.767 51.242 52.037 -0.046 0.000 0.839 300 A CB 0.349 19.316 19.000 -0.056 0.000 1.121 300 A HN 0.991 nan 8.150 nan 0.000 0.496 301 V N 0.609 120.510 119.914 -0.022 0.000 2.881 301 V HA 0.496 4.618 4.120 0.003 0.000 0.303 301 V C 0.395 176.488 176.094 -0.001 0.000 1.070 301 V CA -0.121 62.173 62.300 -0.010 0.000 1.074 301 V CB 0.960 32.777 31.823 -0.010 0.000 1.012 301 V HN 0.822 nan 8.190 nan 0.000 0.482 302 S N 3.414 119.116 115.700 0.003 0.000 2.601 302 S HA 0.285 4.757 4.470 0.003 0.000 0.271 302 S C 0.015 174.622 174.600 0.011 0.000 1.305 302 S CA -0.281 57.925 58.200 0.010 0.000 1.022 302 S CB 0.607 63.812 63.200 0.009 0.000 0.940 302 S HN 1.010 nan 8.310 nan 0.000 0.525 303 N N 1.155 119.865 118.700 0.017 0.000 2.439 303 N HA 0.211 4.953 4.740 0.003 0.000 0.249 303 N C -0.151 175.363 175.510 0.007 0.000 1.003 303 N CA -0.269 52.789 53.050 0.013 0.000 0.942 303 N CB 0.060 38.559 38.487 0.019 0.000 1.115 303 N HN 0.565 nan 8.380 nan 0.000 0.505 304 N N 1.413 120.115 118.700 0.003 0.000 2.280 304 N HA 0.161 4.902 4.740 0.003 0.000 0.192 304 N C -0.181 175.328 175.510 -0.001 0.000 1.109 304 N CA -0.326 52.724 53.050 0.001 0.000 0.855 304 N CB 0.498 38.985 38.487 0.000 0.000 0.974 304 N HN 0.515 nan 8.380 nan 0.000 0.482 305 A N 0.899 123.717 122.820 -0.002 0.000 2.371 305 A HA 0.674 4.996 4.320 0.003 0.000 0.257 305 A C 0.287 177.869 177.584 -0.004 0.000 1.089 305 A CA -0.516 51.519 52.037 -0.003 0.000 0.794 305 A CB 0.384 19.381 19.000 -0.004 0.000 1.029 305 A HN 0.212 nan 8.150 nan 0.000 0.488 306 A N 2.669 125.487 122.820 -0.003 0.000 2.322 306 A HA 0.627 4.949 4.320 0.003 0.000 0.269 306 A C -2.319 175.265 177.584 -0.000 0.000 1.094 306 A CA -1.374 50.660 52.037 -0.003 0.000 0.807 306 A CB -0.581 18.418 19.000 -0.001 0.000 1.047 306 A HN 0.648 nan 8.150 nan 0.000 0.487 307 P HA 0.290 nan 4.420 nan 0.000 0.265 307 P C -0.689 176.627 177.300 0.026 0.000 1.193 307 P CA 0.228 63.333 63.100 0.010 0.000 0.765 307 P CB 0.557 32.256 31.700 -0.002 0.000 0.823 308 V N 0.858 120.797 119.914 0.042 0.000 3.078 308 V HA 0.545 4.667 4.120 0.003 0.000 0.311 308 V C -0.457 175.684 176.094 0.078 0.000 1.138 308 V CA -1.078 61.252 62.300 0.050 0.000 1.007 308 V CB 2.165 34.005 31.823 0.029 0.000 1.045 308 V HN 0.240 nan 8.190 nan 0.000 0.432 309 I N 3.401 124.022 120.570 0.085 0.000 2.315 309 I HA 0.449 4.621 4.170 0.003 0.000 0.291 309 I C -2.248 173.919 176.117 0.083 0.000 1.006 309 I CA -1.758 59.606 61.300 0.107 0.000 1.265 309 I CB 1.773 39.830 38.000 0.095 0.000 1.387 309 I HN 0.503 nan 8.210 nan 0.000 0.475 310 P HA 0.100 nan 4.420 nan 0.000 0.273 310 P C 0.435 177.727 177.300 -0.013 0.000 1.250 310 P CA -0.153 62.942 63.100 -0.008 0.000 0.793 310 P CB 0.513 32.125 31.700 -0.148 0.000 1.011 311 G N 0.567 109.312 108.800 -0.093 0.000 2.385 311 G HA2 -0.068 3.894 3.960 0.003 0.000 0.284 311 G HA3 -0.068 3.894 3.960 0.003 0.000 0.284 311 G C 1.042 175.937 174.900 -0.009 0.000 0.899 311 G CA 1.005 46.062 45.100 -0.072 0.000 1.204 311 G HN 1.014 nan 8.290 nan 0.000 0.486 312 G N -1.404 107.398 108.800 0.002 0.000 2.234 312 G HA2 -0.292 3.670 3.960 0.003 0.000 0.260 312 G HA3 -0.292 3.670 3.960 0.003 0.000 0.260 312 G C 0.706 175.621 174.900 0.024 0.000 0.987 312 G CA 0.538 45.645 45.100 0.012 0.000 0.625 312 G HN 1.229 nan 8.290 nan 0.000 0.532 313 L N 1.534 122.784 121.223 0.045 0.000 2.473 313 L HA 0.524 4.866 4.340 0.003 0.000 0.268 313 L C 1.442 178.328 176.870 0.027 0.000 1.215 313 L CA 0.651 55.517 54.840 0.044 0.000 0.823 313 L CB 0.666 42.775 42.059 0.083 0.000 1.099 313 L HN 0.522 nan 8.230 nan 0.000 0.483 314 T N -2.269 112.287 114.554 0.004 0.000 2.724 314 T HA 0.197 4.549 4.350 0.003 0.000 0.274 314 T C 0.679 175.356 174.700 -0.039 0.000 0.984 314 T CA -0.523 61.575 62.100 -0.004 0.000 1.024 314 T CB 1.244 70.108 68.868 -0.006 0.000 1.320 314 T HN 0.225 nan 8.240 nan 0.000 0.555 315 V N 0.846 120.734 119.914 -0.044 0.000 2.720 315 V HA -0.083 4.039 4.120 0.003 0.000 0.256 315 V C 1.584 177.587 176.094 -0.151 0.000 1.082 315 V CA 2.067 64.293 62.300 -0.122 0.000 1.101 315 V CB -1.071 30.726 31.823 -0.043 0.000 0.693 315 V HN 0.808 nan 8.190 nan 0.000 0.479 316 D N -0.107 120.240 120.400 -0.088 0.000 2.348 316 D HA -0.083 4.559 4.640 0.003 0.000 0.216 316 D C 1.335 177.579 176.300 -0.094 0.000 0.970 316 D CA 0.995 54.945 54.000 -0.083 0.000 0.889 316 D CB -0.050 40.720 40.800 -0.050 0.000 0.912 316 D HN 0.582 nan 8.370 nan 0.000 0.524 317 D N 0.363 120.704 120.400 -0.100 0.000 2.349 317 D HA 0.067 4.709 4.640 0.003 0.000 0.214 317 D C 0.911 177.128 176.300 -0.138 0.000 1.063 317 D CA -0.162 53.781 54.000 -0.095 0.000 0.847 317 D CB 1.248 42.013 40.800 -0.058 0.000 0.933 317 D HN 0.272 nan 8.370 nan 0.000 0.513 318 I N 1.129 121.570 120.570 -0.215 0.000 2.396 318 I HA 0.058 4.230 4.170 0.003 0.000 0.292 318 I C -0.070 175.901 176.117 -0.243 0.000 0.999 318 I CA -0.449 60.674 61.300 -0.295 0.000 1.310 318 I CB 1.044 38.658 38.000 -0.643 0.000 1.404 318 I HN -0.265 nan 8.210 nan 0.000 0.496 319 E N 7.023 127.112 120.200 -0.185 0.000 1.932 319 E HA 0.166 4.518 4.350 0.003 0.000 0.259 319 E C -0.700 175.830 176.600 -0.118 0.000 1.099 319 E CA -0.475 55.844 56.400 -0.135 0.000 0.970 319 E CB 0.703 30.332 29.700 -0.119 0.000 1.143 319 E HN 0.463 nan 8.360 nan 0.000 0.441 320 V N 2.473 122.315 119.914 -0.121 0.000 2.458 320 V HA -0.090 4.032 4.120 0.003 0.000 0.287 320 V C 1.000 177.095 176.094 0.001 0.000 1.009 320 V CA 0.705 62.987 62.300 -0.031 0.000 1.091 320 V CB 0.860 32.680 31.823 -0.006 0.000 0.960 320 V HN 0.575 nan 8.190 nan 0.000 0.476 321 S N 2.214 117.932 115.700 0.029 0.000 2.559 321 S HA 0.082 4.554 4.470 0.003 0.000 0.226 321 S C 0.396 175.014 174.600 0.031 0.000 1.000 321 S CA -0.180 58.024 58.200 0.006 0.000 0.948 321 S CB 0.490 63.669 63.200 -0.036 0.000 0.870 321 S HN 0.825 nan 8.310 nan 0.000 0.497 322 c N 5.113 123.753 118.600 0.067 0.000 2.223 322 c HA 0.509 5.081 4.570 0.003 0.000 0.324 322 c C -1.526 172.593 174.090 0.048 0.000 1.196 322 c CA -2.161 54.203 56.329 0.058 0.000 1.628 322 c CB 0.337 42.892 42.510 0.074 0.000 2.229 322 c HN 0.282 nan 8.230 nan 0.000 0.486 323 P HA -0.052 nan 4.420 nan 0.000 0.229 323 P C 1.217 178.531 177.300 0.023 0.000 1.160 323 P CA 1.317 64.431 63.100 0.024 0.000 0.777 323 P CB 0.076 31.785 31.700 0.014 0.000 0.814 324 S N -0.710 115.005 115.700 0.024 0.000 2.441 324 S HA 0.004 4.476 4.470 0.003 0.000 0.224 324 S C 0.824 175.436 174.600 0.019 0.000 1.043 324 S CA -0.237 57.974 58.200 0.019 0.000 0.948 324 S CB -0.735 62.475 63.200 0.015 0.000 0.810 324 S HN 0.347 nan 8.310 nan 0.000 0.504 325 E N 3.093 123.307 120.200 0.023 0.000 2.179 325 E HA 0.544 4.896 4.350 0.003 0.000 0.275 325 E C -2.964 173.657 176.600 0.036 0.000 0.945 325 E CA -2.687 53.723 56.400 0.016 0.000 0.792 325 E CB 1.238 30.936 29.700 -0.002 0.000 1.125 325 E HN 0.084 nan 8.360 nan 0.000 0.397 326 P HA -0.014 nan 4.420 nan 0.000 0.272 326 P C -0.674 176.678 177.300 0.086 0.000 1.223 326 P CA -0.346 62.797 63.100 0.072 0.000 0.784 326 P CB 0.469 32.200 31.700 0.052 0.000 0.923 327 F N 3.574 123.526 119.950 0.003 0.000 2.578 327 F HA 0.153 4.682 4.527 0.004 0.000 0.376 327 F C -1.622 174.180 175.800 0.003 0.000 1.085 327 F CA -1.410 56.593 58.000 0.006 0.000 1.260 327 F CB -0.450 38.554 39.000 0.007 0.000 1.095 327 F HN 0.244 nan 8.300 nan 0.000 0.573 328 P HA -0.039 nan 4.420 nan 0.000 0.265 328 P C -1.117 176.133 177.300 -0.084 0.000 1.187 328 P CA 0.165 63.090 63.100 -0.291 0.000 0.766 328 P CB 0.390 31.852 31.700 -0.397 0.000 0.820 329 E N 3.063 123.254 120.200 -0.014 0.000 2.070 329 E HA 0.225 4.577 4.350 0.003 0.000 0.282 329 E C 0.292 176.912 176.600 0.033 0.000 1.104 329 E CA 0.153 56.581 56.400 0.046 0.000 0.876 329 E CB 0.027 29.744 29.700 0.030 0.000 1.055 329 E HN 0.373 nan 8.360 nan 0.000 0.401 330 I N 1.223 121.842 120.570 0.083 0.000 2.707 330 I HA 0.397 4.569 4.170 0.003 0.000 0.309 330 I C 0.503 176.660 176.117 0.067 0.000 1.001 330 I CA -1.138 60.203 61.300 0.069 0.000 1.129 330 I CB 1.631 39.704 38.000 0.120 0.000 1.308 330 I HN 0.373 nan 8.210 nan 0.000 0.466 331 A N 2.998 125.846 122.820 0.046 0.000 2.386 331 A HA 0.548 4.870 4.320 0.003 0.000 0.248 331 A C -0.022 177.589 177.584 0.044 0.000 1.082 331 A CA 0.080 52.139 52.037 0.037 0.000 0.789 331 A CB 0.306 19.320 19.000 0.023 0.000 1.025 331 A HN 0.706 nan 8.150 nan 0.000 0.490 332 T N 0.104 114.678 114.554 0.034 0.000 2.949 332 T HA 0.701 5.053 4.350 0.003 0.000 0.287 332 T C -0.185 174.526 174.700 0.017 0.000 1.034 332 T CA 0.380 62.498 62.100 0.031 0.000 1.018 332 T CB 1.590 70.474 68.868 0.028 0.000 1.135 332 T HN 1.260 nan 8.240 nan 0.000 0.532 333 A N 0.710 123.536 122.820 0.010 0.000 2.371 333 A HA 0.611 4.933 4.320 0.003 0.000 0.311 333 A C 0.092 177.673 177.584 -0.006 0.000 1.068 333 A CA -0.714 51.321 52.037 -0.003 0.000 0.744 333 A CB 1.188 20.180 19.000 -0.014 0.000 1.239 333 A HN 0.659 nan 8.150 nan 0.000 0.435 334 S N 1.625 117.321 115.700 -0.007 0.000 4.069 334 S HA 0.441 4.913 4.470 0.003 0.000 0.192 334 S C 0.590 175.182 174.600 -0.014 0.000 1.441 334 S CA 0.248 58.444 58.200 -0.008 0.000 0.994 334 S CB -0.405 62.792 63.200 -0.006 0.000 1.456 334 S HN 1.119 nan 8.310 nan 0.000 0.458 335 G N 2.042 110.831 108.800 -0.019 0.000 2.714 335 G HA2 0.722 4.684 3.960 0.003 0.000 0.292 335 G HA3 0.722 4.684 3.960 0.003 0.000 0.292 335 G C -3.014 171.870 174.900 -0.026 0.000 1.308 335 G CA -1.626 43.458 45.100 -0.028 0.000 0.964 335 G HN 0.219 nan 8.290 nan 0.000 0.484 336 P HA 0.332 nan 4.420 nan 0.000 0.276 336 P C -0.538 176.735 177.300 -0.044 0.000 1.261 336 P CA -0.661 62.424 63.100 -0.024 0.000 0.800 336 P CB 1.324 33.012 31.700 -0.020 0.000 1.066 337 L N 2.976 124.184 121.223 -0.026 0.000 2.499 337 L HA 0.182 4.524 4.340 0.003 0.000 0.273 337 L C -1.683 175.125 176.870 -0.103 0.000 1.195 337 L CA -1.111 53.707 54.840 -0.037 0.000 0.882 337 L CB -0.719 41.373 42.059 0.055 0.000 1.133 337 L HN 0.344 nan 8.230 nan 0.000 0.483 338 P HA 0.089 nan 4.420 nan 0.000 0.272 338 P C -1.184 176.049 177.300 -0.111 0.000 1.230 338 P CA -0.469 62.475 63.100 -0.260 0.000 0.788 338 P CB 1.074 32.483 31.700 -0.485 0.000 0.949 339 S N 1.358 117.026 115.700 -0.053 0.000 2.519 339 S HA 0.483 4.955 4.470 0.003 0.000 0.309 339 S C -0.491 174.115 174.600 0.010 0.000 1.100 339 S CA -0.833 57.377 58.200 0.016 0.000 1.059 339 S CB -0.020 63.190 63.200 0.018 0.000 1.008 339 S HN 0.263 nan 8.310 nan 0.000 0.478 340 L N 4.174 125.429 121.223 0.053 0.000 2.292 340 L HA 0.617 4.959 4.340 0.003 0.000 0.284 340 L C 0.819 177.715 176.870 0.043 0.000 1.065 340 L CA -0.816 54.052 54.840 0.046 0.000 0.806 340 L CB 1.205 43.319 42.059 0.091 0.000 1.175 340 L HN 0.759 nan 8.230 nan 0.000 0.431 341 A N 4.934 127.769 122.820 0.026 0.000 2.332 341 A HA 0.556 4.878 4.320 0.003 0.000 0.258 341 A C -2.243 175.356 177.584 0.026 0.000 1.087 341 A CA -1.150 50.903 52.037 0.026 0.000 0.802 341 A CB -0.328 18.682 19.000 0.016 0.000 1.042 341 A HN 0.490 nan 8.150 nan 0.000 0.489 342 P HA 0.237 nan 4.420 nan 0.000 0.268 342 P C -0.292 177.000 177.300 -0.013 0.000 1.208 342 P CA 0.426 63.531 63.100 0.009 0.000 0.777 342 P CB 0.432 32.154 31.700 0.036 0.000 0.875 343 A N 4.132 126.922 122.820 -0.050 0.000 2.425 343 A HA 0.411 4.733 4.320 0.003 0.000 0.249 343 A C -1.771 175.781 177.584 -0.053 0.000 1.084 343 A CA -0.934 51.069 52.037 -0.056 0.000 0.781 343 A CB -0.963 17.983 19.000 -0.090 0.000 1.019 343 A HN 0.431 nan 8.150 nan 0.000 0.490 344 P HA 0.000 nan 4.420 nan 0.000 0.216 344 P CA 0.000 63.087 63.100 -0.021 0.000 0.800 344 P CB 0.000 31.691 31.700 -0.015 0.000 0.726