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 3lip_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADNYAATRYP IILVHGLTGT DKYAGVLEYW YGIQEDLQQR GATVYVANLS DATA SEQUENCE GFQSDDGPNG RGEQLLAYVK TVLAATGATK VNLVGHSQGG LTSRYVAAVA DATA SEQUENCE PDLVASVTTI GTPHRGSEFA DFVQGVLAYD PTGLSSTVIA AFVNVFGILT DATA SEQUENCE SSSNNTNQDA LAALKTLTTA QAATYNQNYP SAGLGAPGSc QTGAPTETVG DATA SEQUENCE GNTHLLYSWA GTAIQPTISV FGVTGATDTS TIPLVDPANA LDPSTLALFG DATA SEQUENCE TGTVMVNRGS GQNDGVVSKc SALYGQVLST SYKWNHLDEI NQLLGVRGAN DATA SEQUENCE AEDPVAVIRT HANRLKLAGV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.590 177.584 0.010 0.000 1.274 1 A CA 0.000 52.038 52.037 0.002 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 D N -0.076 120.339 120.400 0.025 0.000 3.182 2 D HA 0.281 4.893 4.640 -0.047 0.000 0.352 2 D C -0.337 175.994 176.300 0.051 0.000 1.421 2 D CA 0.231 54.254 54.000 0.039 0.000 0.912 2 D CB -0.104 40.727 40.800 0.051 0.000 1.461 2 D HN 0.512 nan 8.370 nan 0.000 0.548 3 N N -0.996 117.743 118.700 0.064 0.000 2.235 3 N HA 0.013 4.725 4.740 -0.047 0.000 0.231 3 N C 0.706 176.256 175.510 0.066 0.000 1.177 3 N CA -0.411 52.667 53.050 0.046 0.000 0.874 3 N CB -0.506 37.992 38.487 0.017 0.000 1.097 3 N HN 0.416 nan 8.380 nan 0.000 0.518 4 Y N 1.749 122.042 120.300 -0.013 0.000 2.193 4 Y HA -0.103 4.420 4.550 -0.045 0.000 0.285 4 Y C 1.768 177.660 175.900 -0.014 0.000 1.166 4 Y CA 2.185 60.279 58.100 -0.011 0.000 1.181 4 Y CB -0.065 38.391 38.460 -0.007 0.000 0.976 4 Y HN 0.276 nan 8.280 nan 0.000 0.520 5 A N -0.684 122.138 122.820 0.003 0.000 2.535 5 A HA 0.635 4.927 4.320 -0.047 0.000 0.273 5 A C 0.936 178.484 177.584 -0.060 0.000 1.267 5 A CA 0.172 52.165 52.037 -0.073 0.000 0.940 5 A CB -0.782 18.238 19.000 0.033 0.000 1.101 5 A HN 0.358 nan 8.150 nan 0.000 0.521 6 A N 1.876 124.665 122.820 -0.053 0.000 2.981 6 A HA 0.465 4.757 4.320 -0.047 0.000 0.280 6 A C 0.989 178.532 177.584 -0.068 0.000 1.743 6 A CA 0.409 52.419 52.037 -0.045 0.000 1.430 6 A CB -1.469 17.512 19.000 -0.032 0.000 1.085 6 A HN 0.644 nan 8.150 nan 0.000 0.597 7 T N -1.179 113.335 114.554 -0.066 0.000 2.856 7 T HA 0.184 4.506 4.350 -0.047 0.000 0.306 7 T C 1.220 175.859 174.700 -0.102 0.000 1.062 7 T CA -0.135 61.921 62.100 -0.074 0.000 1.083 7 T CB 0.965 69.812 68.868 -0.036 0.000 0.984 7 T HN 0.645 nan 8.240 nan 0.000 0.542 8 R N 0.455 120.844 120.500 -0.185 0.000 2.075 8 R HA -0.033 4.279 4.340 -0.047 0.000 0.232 8 R C -0.224 175.826 176.300 -0.417 0.000 1.126 8 R CA 0.956 56.832 56.100 -0.373 0.000 0.963 8 R CB -0.142 29.796 30.300 -0.602 0.000 0.858 8 R HN 0.728 nan 8.270 nan 0.000 0.435 9 Y N 1.059 121.358 120.300 -0.003 0.000 2.387 9 Y HA 0.398 4.920 4.550 -0.048 0.000 0.330 9 Y C -1.982 173.922 175.900 0.006 0.000 1.133 9 Y CA -3.583 54.516 58.100 -0.002 0.000 1.152 9 Y CB 0.904 39.363 38.460 -0.002 0.000 1.215 9 Y HN 0.109 nan 8.280 nan 0.000 0.466 10 P HA 0.097 nan 4.420 nan 0.000 0.269 10 P C -0.518 176.854 177.300 0.120 0.000 1.209 10 P CA 0.308 63.493 63.100 0.141 0.000 0.776 10 P CB 1.089 32.880 31.700 0.153 0.000 0.876 11 I N 3.033 123.667 120.570 0.106 0.000 2.353 11 I HA 0.333 4.475 4.170 -0.047 0.000 0.293 11 I C 0.600 176.760 176.117 0.071 0.000 0.992 11 I CA -0.629 60.706 61.300 0.059 0.000 1.268 11 I CB 0.791 38.796 38.000 0.008 0.000 1.387 11 I HN 0.109 nan 8.210 nan 0.000 0.478 12 I N 7.155 127.750 120.570 0.041 0.000 2.382 12 I HA 0.324 4.466 4.170 -0.047 0.000 0.286 12 I C -0.454 175.621 176.117 -0.070 0.000 1.002 12 I CA -0.590 60.746 61.300 0.059 0.000 1.135 12 I CB 1.417 39.484 38.000 0.112 0.000 1.288 12 I HN 0.326 nan 8.210 nan 0.000 0.448 13 L N 7.054 128.155 121.223 -0.204 0.000 2.290 13 L HA 0.417 4.729 4.340 -0.047 0.000 0.284 13 L C -0.440 176.340 176.870 -0.151 0.000 1.078 13 L CA -0.656 53.866 54.840 -0.530 0.000 0.815 13 L CB 1.228 42.530 42.059 -1.263 0.000 1.162 13 L HN 0.299 nan 8.230 nan 0.000 0.435 14 V N 2.443 122.412 119.914 0.092 0.000 2.350 14 V HA 0.202 4.294 4.120 -0.047 0.000 0.285 14 V C -0.089 176.155 176.094 0.250 0.000 1.014 14 V CA -0.919 61.437 62.300 0.094 0.000 0.831 14 V CB 0.883 32.697 31.823 -0.016 0.000 1.000 14 V HN 0.811 nan 8.190 nan 0.000 0.433 15 H N 2.671 121.775 119.070 0.058 0.000 2.671 15 H HA 0.708 5.236 4.556 -0.046 0.000 0.372 15 H C 0.611 175.757 175.328 -0.303 0.000 1.227 15 H CA 0.355 56.106 56.048 -0.496 0.000 1.426 15 H CB 0.776 29.750 29.762 -1.314 0.000 1.480 15 H HN 0.616 nan 8.280 nan 0.000 0.611 16 G N 0.447 109.242 108.800 -0.008 0.000 2.849 16 G HA2 0.321 4.253 3.960 -0.047 0.000 0.174 16 G HA3 0.321 4.253 3.960 -0.047 0.000 0.174 16 G C -0.582 174.362 174.900 0.073 0.000 1.370 16 G CA -0.782 44.333 45.100 0.025 0.000 1.040 16 G HN 0.763 nan 8.290 nan 0.000 0.582 17 L N 0.813 122.049 121.223 0.023 0.000 2.525 17 L HA 0.275 4.587 4.340 -0.047 0.000 0.278 17 L C 1.764 178.590 176.870 -0.074 0.000 1.218 17 L CA 2.147 56.948 54.840 -0.065 0.000 0.878 17 L CB 0.342 42.401 42.059 -0.001 0.000 1.127 17 L HN 1.379 nan 8.230 nan 0.000 0.492 18 T N 0.121 114.404 114.554 -0.450 0.000 8.466 18 T HA -0.186 4.136 4.350 -0.047 0.000 0.319 18 T C 0.747 175.360 174.700 -0.145 0.000 2.022 18 T CA 0.810 62.682 62.100 -0.380 0.000 3.147 18 T CB -2.588 66.424 68.868 0.239 0.000 2.153 18 T HN 1.397 nan 8.240 nan 0.000 1.109 19 G N 0.071 108.719 108.800 -0.254 0.000 2.684 19 G HA2 0.503 4.435 3.960 -0.047 0.000 0.255 19 G HA3 0.503 4.435 3.960 -0.047 0.000 0.255 19 G C -0.100 173.989 174.900 -1.351 0.000 1.219 19 G CA 0.601 45.237 45.100 -0.774 0.000 0.901 19 G HN 1.458 nan 8.290 nan 0.000 0.548 20 T N -2.278 111.337 114.554 -1.565 0.000 2.686 20 T HA 0.257 4.579 4.350 -0.047 0.000 0.308 20 T C 0.503 174.831 174.700 -0.620 0.000 1.667 20 T CA 0.490 62.012 62.100 -0.963 0.000 0.987 20 T CB 1.014 69.504 68.868 -0.629 0.000 1.652 20 T HN 0.551 nan 8.240 nan 0.000 0.496 21 D N 1.152 121.393 120.400 -0.265 0.000 2.117 21 D HA 0.037 4.650 4.640 -0.047 0.000 0.198 21 D C 0.230 176.507 176.300 -0.039 0.000 0.982 21 D CA 1.220 55.182 54.000 -0.064 0.000 0.828 21 D CB 0.080 40.867 40.800 -0.021 0.000 0.967 21 D HN 0.540 nan 8.370 nan 0.000 0.464 22 K N -0.341 119.991 120.400 -0.112 0.000 2.613 22 K HA 0.192 4.484 4.320 -0.047 0.000 0.248 22 K C -1.369 175.177 176.600 -0.089 0.000 0.959 22 K CA -0.718 55.547 56.287 -0.036 0.000 0.855 22 K CB 1.536 34.045 32.500 0.016 0.000 1.143 22 K HN -0.093 nan 8.250 nan 0.000 0.437 23 Y N 1.553 121.854 120.300 0.003 0.000 2.745 23 Y HA -0.082 4.440 4.550 -0.047 0.000 0.335 23 Y C 1.260 177.139 175.900 -0.036 0.000 1.212 23 Y CA 1.262 59.343 58.100 -0.031 0.000 1.535 23 Y CB 0.391 38.845 38.460 -0.009 0.000 1.220 23 Y HN 0.911 nan 8.280 nan 0.000 0.531 24 A N 3.098 125.950 122.820 0.053 0.000 2.826 24 A HA -0.168 4.124 4.320 -0.047 0.000 0.274 24 A C 1.740 179.332 177.584 0.014 0.000 1.443 24 A CA 1.207 53.253 52.037 0.015 0.000 0.833 24 A CB -2.084 16.935 19.000 0.032 0.000 1.023 24 A HN 2.098 nan 8.150 nan 0.000 0.600 25 G N -4.254 104.547 108.800 0.002 0.000 2.180 25 G HA2 -0.166 3.766 3.960 -0.047 0.000 0.263 25 G HA3 -0.166 3.766 3.960 -0.047 0.000 0.263 25 G C 0.952 175.871 174.900 0.032 0.000 0.989 25 G CA 1.273 46.376 45.100 0.006 0.000 0.692 25 G HN 1.636 nan 8.290 nan 0.000 0.526 26 V N -0.970 118.979 119.914 0.059 0.000 2.950 26 V HA 0.424 4.516 4.120 -0.047 0.000 0.231 26 V C 0.955 177.116 176.094 0.112 0.000 1.205 26 V CA 0.956 63.299 62.300 0.072 0.000 1.239 26 V CB 0.199 32.059 31.823 0.062 0.000 1.050 26 V HN 0.335 nan 8.190 nan 0.000 0.498 27 L N 2.017 123.336 121.223 0.159 0.000 2.261 27 L HA 0.396 4.708 4.340 -0.047 0.000 0.289 27 L C 0.232 177.270 176.870 0.280 0.000 1.059 27 L CA 0.026 54.993 54.840 0.213 0.000 0.816 27 L CB 0.242 42.404 42.059 0.172 0.000 1.191 27 L HN 0.291 nan 8.230 nan 0.000 0.431 28 E N 3.520 123.873 120.200 0.254 0.000 2.415 28 E HA -0.137 4.185 4.350 -0.047 0.000 0.263 28 E C -0.057 176.739 176.600 0.326 0.000 0.995 28 E CA 0.443 56.994 56.400 0.251 0.000 0.915 28 E CB 0.633 30.439 29.700 0.176 0.000 0.951 28 E HN 0.673 nan 8.360 nan 0.000 0.449 29 Y N 3.770 124.167 120.300 0.163 0.000 2.114 29 Y HA -0.168 4.353 4.550 -0.048 0.000 0.284 29 Y C 0.328 176.192 175.900 -0.060 0.000 1.143 29 Y CA 1.330 59.465 58.100 0.058 0.000 1.135 29 Y CB 0.211 38.612 38.460 -0.097 0.000 0.980 29 Y HN 0.546 nan 8.280 nan 0.000 0.499 30 W N 0.795 122.248 121.300 0.256 0.000 1.912 30 W HA 0.177 4.807 4.660 -0.050 0.000 0.399 30 W C -0.753 175.802 176.519 0.060 0.000 0.800 30 W CA -0.910 56.509 57.345 0.123 0.000 1.593 30 W CB -0.975 28.569 29.460 0.141 0.000 1.769 30 W HN -0.036 nan 8.180 nan 0.000 0.281 31 Y N 2.248 122.583 120.300 0.060 0.000 2.815 31 Y HA 0.152 4.674 4.550 -0.047 0.000 0.346 31 Y C 1.545 177.469 175.900 0.039 0.000 1.267 31 Y CA 1.567 59.682 58.100 0.024 0.000 1.604 31 Y CB 0.178 38.602 38.460 -0.061 0.000 1.218 31 Y HN 0.689 nan 8.280 nan 0.000 0.527 32 G N 4.845 113.347 108.800 -0.496 0.000 2.196 32 G HA2 -0.367 3.565 3.960 -0.047 0.000 0.268 32 G HA3 -0.367 3.565 3.960 -0.047 0.000 0.268 32 G C 0.991 175.831 174.900 -0.101 0.000 0.975 32 G CA 0.797 45.692 45.100 -0.342 0.000 0.648 32 G HN 0.724 nan 8.290 nan 0.000 0.538 33 I N -0.190 120.380 120.570 0.001 0.000 2.400 33 I HA -0.057 4.085 4.170 -0.047 0.000 0.248 33 I C 2.650 178.774 176.117 0.012 0.000 1.109 33 I CA 1.671 63.006 61.300 0.059 0.000 1.425 33 I CB -0.237 37.876 38.000 0.188 0.000 1.094 33 I HN 0.393 nan 8.210 nan 0.000 0.425 34 Q N 1.221 121.020 119.800 -0.002 0.000 2.084 34 Q HA -0.285 4.027 4.340 -0.047 0.000 0.202 34 Q C 2.149 178.120 176.000 -0.049 0.000 0.978 34 Q CA 1.917 57.693 55.803 -0.045 0.000 0.844 34 Q CB -0.063 28.645 28.738 -0.049 0.000 0.898 34 Q HN 0.491 nan 8.270 nan 0.000 0.426 35 E N 0.123 120.292 120.200 -0.052 0.000 2.051 35 E HA -0.257 4.065 4.350 -0.047 0.000 0.192 35 E C 1.499 178.077 176.600 -0.038 0.000 0.991 35 E CA 1.622 57.990 56.400 -0.054 0.000 0.799 35 E CB -0.148 29.509 29.700 -0.072 0.000 0.748 35 E HN 0.440 nan 8.360 nan 0.000 0.449 36 D N 0.002 120.385 120.400 -0.029 0.000 2.097 36 D HA -0.159 4.453 4.640 -0.047 0.000 0.195 36 D C 2.214 178.520 176.300 0.009 0.000 0.989 36 D CA 1.321 55.316 54.000 -0.008 0.000 0.827 36 D CB -0.099 40.703 40.800 0.004 0.000 0.966 36 D HN 0.213 nan 8.370 nan 0.000 0.456 37 L N -0.089 121.139 121.223 0.009 0.000 2.017 37 L HA -0.184 4.128 4.340 -0.047 0.000 0.208 37 L C 2.695 179.565 176.870 0.000 0.000 1.073 37 L CA 1.198 56.047 54.840 0.016 0.000 0.745 37 L CB -0.522 41.536 42.059 -0.003 0.000 0.894 37 L HN 0.178 nan 8.230 nan 0.000 0.432 38 Q N -0.510 119.276 119.800 -0.023 0.000 2.084 38 Q HA -0.299 4.014 4.340 -0.047 0.000 0.202 38 Q C 2.218 178.209 176.000 -0.015 0.000 0.978 38 Q CA 1.631 57.415 55.803 -0.032 0.000 0.844 38 Q CB -0.186 28.520 28.738 -0.054 0.000 0.898 38 Q HN 0.496 nan 8.270 nan 0.000 0.426 39 Q N 0.459 120.252 119.800 -0.011 0.000 2.234 39 Q HA -0.152 4.160 4.340 -0.047 0.000 0.206 39 Q C 0.875 176.883 176.000 0.012 0.000 0.980 39 Q CA 0.903 56.703 55.803 -0.005 0.000 0.869 39 Q CB 0.310 29.042 28.738 -0.010 0.000 0.912 39 Q HN 0.126 nan 8.270 nan 0.000 0.436 40 R N -0.854 119.666 120.500 0.032 0.000 2.480 40 R HA 0.164 4.476 4.340 -0.047 0.000 0.277 40 R C 0.798 177.135 176.300 0.061 0.000 1.008 40 R CA 0.603 56.747 56.100 0.072 0.000 1.090 40 R CB 0.263 30.649 30.300 0.143 0.000 1.234 40 R HN 0.424 nan 8.270 nan 0.000 0.549 41 G N 0.288 109.104 108.800 0.025 0.000 2.159 41 G HA2 -0.310 3.622 3.960 -0.047 0.000 0.256 41 G HA3 -0.310 3.622 3.960 -0.047 0.000 0.256 41 G C 0.297 175.196 174.900 -0.002 0.000 0.977 41 G CA 0.222 45.328 45.100 0.010 0.000 0.652 41 G HN 0.587 nan 8.290 nan 0.000 0.531 42 A N -0.140 122.678 122.820 -0.003 0.000 2.316 42 A HA 0.747 5.039 4.320 -0.047 0.000 0.284 42 A C 0.545 178.117 177.584 -0.021 0.000 1.115 42 A CA 0.720 52.750 52.037 -0.012 0.000 0.812 42 A CB 0.678 19.671 19.000 -0.012 0.000 1.064 42 A HN 0.686 nan 8.150 nan 0.000 0.489 43 T N 2.014 116.566 114.554 -0.003 0.000 2.733 43 T HA 0.504 4.827 4.350 -0.047 0.000 0.294 43 T C -0.446 174.259 174.700 0.009 0.000 0.956 43 T CA -0.118 61.983 62.100 0.002 0.000 0.987 43 T CB 0.355 69.270 68.868 0.078 0.000 0.920 43 T HN 0.438 nan 8.240 nan 0.000 0.470 44 V N 4.435 124.283 119.914 -0.110 0.000 2.656 44 V HA 0.543 4.635 4.120 -0.047 0.000 0.307 44 V C -1.263 174.672 176.094 -0.264 0.000 1.051 44 V CA -1.024 61.218 62.300 -0.097 0.000 0.893 44 V CB 1.576 33.330 31.823 -0.115 0.000 0.999 44 V HN 0.773 nan 8.190 nan 0.000 0.426 45 Y N 2.019 122.315 120.300 -0.007 0.000 2.425 45 Y HA 0.655 5.177 4.550 -0.047 0.000 0.344 45 Y C -0.140 175.796 175.900 0.059 0.000 0.969 45 Y CA -0.915 57.227 58.100 0.070 0.000 1.052 45 Y CB 2.375 40.902 38.460 0.113 0.000 1.215 45 Y HN 0.366 nan 8.280 nan 0.000 0.451 46 V N 3.683 123.701 119.914 0.173 0.000 2.328 46 V HA 0.624 4.716 4.120 -0.047 0.000 0.278 46 V C 0.176 176.260 176.094 -0.017 0.000 1.021 46 V CA -0.998 61.332 62.300 0.050 0.000 0.838 46 V CB 0.850 32.696 31.823 0.039 0.000 0.999 46 V HN 0.909 nan 8.190 nan 0.000 0.447 47 A N 4.204 126.947 122.820 -0.128 0.000 2.407 47 A HA 0.483 4.775 4.320 -0.047 0.000 0.248 47 A C 0.261 177.693 177.584 -0.254 0.000 1.082 47 A CA -0.083 51.650 52.037 -0.507 0.000 0.785 47 A CB 0.049 18.819 19.000 -0.384 0.000 1.020 47 A HN 0.829 nan 8.150 nan 0.000 0.489 48 N N 1.627 120.114 118.700 -0.355 0.000 2.626 48 N HA 0.517 5.229 4.740 -0.047 0.000 0.249 48 N C -1.046 174.412 175.510 -0.088 0.000 1.021 48 N CA -0.218 52.758 53.050 -0.123 0.000 0.886 48 N CB 0.036 38.434 38.487 -0.148 0.000 1.149 48 N HN 0.558 nan 8.380 nan 0.000 0.517 49 L N 0.135 121.420 121.223 0.103 0.000 2.260 49 L HA 0.600 4.912 4.340 -0.047 0.000 0.265 49 L C 0.597 177.493 176.870 0.043 0.000 1.015 49 L CA -1.312 53.514 54.840 -0.023 0.000 0.826 49 L CB 1.058 42.992 42.059 -0.207 0.000 1.373 49 L HN 0.209 nan 8.230 nan 0.000 0.450 50 S N 0.357 116.049 115.700 -0.014 0.000 2.537 50 S HA 0.048 4.490 4.470 -0.047 0.000 0.286 50 S C 1.048 175.636 174.600 -0.019 0.000 1.299 50 S CA 0.132 58.328 58.200 -0.007 0.000 1.067 50 S CB 1.130 64.330 63.200 0.000 0.000 0.864 50 S HN 0.857 nan 8.310 nan 0.000 0.494 51 G N 1.833 110.565 108.800 -0.113 0.000 2.484 51 G HA2 0.058 3.990 3.960 -0.047 0.000 0.218 51 G HA3 0.058 3.990 3.960 -0.047 0.000 0.218 51 G C -0.029 174.470 174.900 -0.669 0.000 1.130 51 G CA 0.333 45.192 45.100 -0.401 0.000 0.784 51 G HN 0.580 nan 8.290 nan 0.000 0.543 52 F N 0.247 120.230 119.950 0.056 0.000 2.610 52 F HA 0.618 5.117 4.527 -0.046 0.000 0.355 52 F C -0.047 175.762 175.800 0.015 0.000 1.140 52 F CA -0.786 57.243 58.000 0.049 0.000 1.037 52 F CB 1.721 40.764 39.000 0.072 0.000 1.287 52 F HN -0.164 nan 8.300 nan 0.000 0.457 53 Q N 0.644 120.498 119.800 0.091 0.000 2.874 53 Q HA 0.322 4.634 4.340 -0.047 0.000 0.303 53 Q C -0.866 175.124 176.000 -0.017 0.000 0.876 53 Q CA -0.603 55.223 55.803 0.039 0.000 0.765 53 Q CB 2.528 31.266 28.738 0.001 0.000 1.478 53 Q HN 0.603 nan 8.270 nan 0.000 0.434 54 S N -0.578 115.101 115.700 -0.035 0.000 2.645 54 S HA 0.358 4.800 4.470 -0.047 0.000 0.266 54 S C 0.296 174.813 174.600 -0.137 0.000 1.258 54 S CA -0.329 57.828 58.200 -0.071 0.000 0.990 54 S CB 0.763 63.944 63.200 -0.033 0.000 0.967 54 S HN 0.514 nan 8.310 nan 0.000 0.556 55 D N 0.747 121.031 120.400 -0.194 0.000 2.240 55 D HA 0.025 4.637 4.640 -0.047 0.000 0.206 55 D C 0.320 176.380 176.300 -0.401 0.000 0.963 55 D CA 0.823 54.651 54.000 -0.288 0.000 0.863 55 D CB -0.150 40.464 40.800 -0.310 0.000 0.973 55 D HN 0.798 nan 8.370 nan 0.000 0.501 56 D N -0.183 120.112 120.400 -0.176 0.000 2.388 56 D HA 0.416 5.028 4.640 -0.047 0.000 0.254 56 D C 0.821 177.101 176.300 -0.034 0.000 1.111 56 D CA -0.395 53.545 54.000 -0.100 0.000 0.993 56 D CB 1.436 42.408 40.800 0.286 0.000 1.118 56 D HN 0.148 nan 8.370 nan 0.000 0.502 57 G N -0.357 108.480 108.800 0.061 0.000 2.699 57 G HA2 -0.020 3.912 3.960 -0.047 0.000 0.686 57 G HA3 -0.020 3.912 3.960 -0.047 0.000 0.686 57 G C -2.838 172.076 174.900 0.024 0.000 1.301 57 G CA -0.650 44.488 45.100 0.063 0.000 0.816 57 G HN 0.693 nan 8.290 nan 0.000 0.595 58 P HA 0.195 nan 4.420 nan 0.000 0.268 58 P C 0.524 177.826 177.300 0.003 0.000 1.204 58 P CA 0.430 63.546 63.100 0.028 0.000 0.768 58 P CB 0.511 32.232 31.700 0.035 0.000 0.842 59 N N -0.751 117.944 118.700 -0.007 0.000 2.936 59 N HA -0.124 4.588 4.740 -0.047 0.000 0.236 59 N C 0.798 176.282 175.510 -0.043 0.000 0.930 59 N CA 1.620 54.660 53.050 -0.017 0.000 0.966 59 N CB -1.861 36.624 38.487 -0.003 0.000 1.090 59 N HN 0.676 nan 8.380 nan 0.000 0.592 60 G N -0.178 108.577 108.800 -0.076 0.000 2.616 60 G HA2 0.318 4.250 3.960 -0.047 0.000 0.268 60 G HA3 0.318 4.250 3.960 -0.047 0.000 0.268 60 G C 1.030 175.831 174.900 -0.166 0.000 1.213 60 G CA -0.158 44.866 45.100 -0.126 0.000 0.926 60 G HN 0.227 nan 8.290 nan 0.000 0.523 61 R N -0.318 120.065 120.500 -0.195 0.000 2.115 61 R HA -0.026 4.286 4.340 -0.047 0.000 0.230 61 R C 2.752 178.900 176.300 -0.253 0.000 1.111 61 R CA 1.141 57.123 56.100 -0.197 0.000 0.976 61 R CB -0.287 29.894 30.300 -0.199 0.000 0.870 61 R HN 0.588 nan 8.270 nan 0.000 0.445 62 G N 1.090 109.618 108.800 -0.452 0.000 2.446 62 G HA2 -0.251 3.681 3.960 -0.047 0.000 0.217 62 G HA3 -0.251 3.681 3.960 -0.047 0.000 0.217 62 G C 1.207 175.958 174.900 -0.248 0.000 1.168 62 G CA 0.525 45.245 45.100 -0.634 0.000 0.771 62 G HN 0.191 nan 8.290 nan 0.000 0.551 63 E N 0.524 120.591 120.200 -0.221 0.000 2.152 63 E HA -0.078 4.244 4.350 -0.047 0.000 0.192 63 E C 2.681 179.283 176.600 0.003 0.000 0.983 63 E CA 0.658 57.059 56.400 0.001 0.000 0.818 63 E CB -0.229 29.478 29.700 0.011 0.000 0.758 63 E HN 0.612 nan 8.360 nan 0.000 0.467 64 Q N 0.215 119.987 119.800 -0.047 0.000 2.050 64 Q HA -0.137 4.176 4.340 -0.047 0.000 0.202 64 Q C 2.281 178.286 176.000 0.010 0.000 0.980 64 Q CA 0.925 56.714 55.803 -0.025 0.000 0.840 64 Q CB -0.186 28.515 28.738 -0.062 0.000 0.898 64 Q HN 0.122 nan 8.270 nan 0.000 0.424 65 L N 0.791 122.007 121.223 -0.012 0.000 2.046 65 L HA -0.159 4.153 4.340 -0.047 0.000 0.208 65 L C 2.105 179.035 176.870 0.100 0.000 1.077 65 L CA 1.332 56.196 54.840 0.040 0.000 0.747 65 L CB -0.671 41.386 42.059 -0.003 0.000 0.896 65 L HN 0.232 nan 8.230 nan 0.000 0.432 66 L N -0.034 121.243 121.223 0.090 0.000 2.043 66 L HA -0.169 4.143 4.340 -0.047 0.000 0.212 66 L C 2.463 179.370 176.870 0.062 0.000 1.075 66 L CA 2.224 57.117 54.840 0.088 0.000 0.752 66 L CB -1.092 41.041 42.059 0.124 0.000 0.891 66 L HN 0.288 nan 8.230 nan 0.000 0.432 67 A N -1.659 121.203 122.820 0.070 0.000 1.930 67 A HA -0.261 4.031 4.320 -0.047 0.000 0.217 67 A C 2.279 179.907 177.584 0.073 0.000 1.175 67 A CA 1.666 53.738 52.037 0.058 0.000 0.627 67 A CB -1.125 17.910 19.000 0.057 0.000 0.815 67 A HN 0.648 nan 8.150 nan 0.000 0.443 68 Y N 0.450 120.730 120.300 -0.033 0.000 2.242 68 Y HA -0.125 4.397 4.550 -0.048 0.000 0.291 68 Y C 2.322 178.179 175.900 -0.072 0.000 1.137 68 Y CA 1.571 59.643 58.100 -0.047 0.000 1.181 68 Y CB -0.329 38.107 38.460 -0.041 0.000 0.989 68 Y HN 0.060 nan 8.280 nan 0.000 0.527 69 V N 0.826 120.705 119.914 -0.057 0.000 2.287 69 V HA -0.366 3.726 4.120 -0.047 0.000 0.248 69 V C 2.239 178.212 176.094 -0.202 0.000 1.053 69 V CA 2.503 64.710 62.300 -0.155 0.000 1.027 69 V CB -0.586 31.208 31.823 -0.049 0.000 0.646 69 V HN 0.353 nan 8.190 nan 0.000 0.447 70 K N -0.459 119.867 120.400 -0.123 0.000 2.097 70 K HA -0.150 4.142 4.320 -0.047 0.000 0.206 70 K C 2.154 178.661 176.600 -0.156 0.000 1.049 70 K CA 1.832 58.052 56.287 -0.112 0.000 0.933 70 K CB -0.435 32.031 32.500 -0.058 0.000 0.717 70 K HN 0.479 nan 8.250 nan 0.000 0.442 71 T N 0.835 115.270 114.554 -0.198 0.000 2.821 71 T HA -0.087 4.235 4.350 -0.047 0.000 0.267 71 T C 1.998 176.493 174.700 -0.342 0.000 1.046 71 T CA 1.010 62.977 62.100 -0.223 0.000 1.139 71 T CB -0.102 68.654 68.868 -0.186 0.000 0.871 71 T HN -0.050 nan 8.240 nan 0.000 0.454 72 V N 1.558 121.145 119.914 -0.545 0.000 2.358 72 V HA -0.086 4.006 4.120 -0.047 0.000 0.246 72 V C 2.461 178.306 176.094 -0.415 0.000 1.047 72 V CA 1.328 63.218 62.300 -0.683 0.000 1.035 72 V CB -0.656 30.607 31.823 -0.933 0.000 0.658 72 V HN 0.441 nan 8.190 nan 0.000 0.452 73 L N 0.098 121.151 121.223 -0.283 0.000 2.017 73 L HA -0.173 4.139 4.340 -0.047 0.000 0.208 73 L C 2.785 179.580 176.870 -0.125 0.000 1.073 73 L CA 1.720 56.460 54.840 -0.166 0.000 0.745 73 L CB -0.922 41.064 42.059 -0.123 0.000 0.894 73 L HN 0.364 nan 8.230 nan 0.000 0.432 74 A N 0.102 122.847 122.820 -0.125 0.000 1.883 74 A HA -0.190 4.102 4.320 -0.047 0.000 0.217 74 A C 2.510 180.047 177.584 -0.079 0.000 1.186 74 A CA 1.925 53.911 52.037 -0.086 0.000 0.624 74 A CB -0.732 18.221 19.000 -0.078 0.000 0.822 74 A HN 0.421 nan 8.150 nan 0.000 0.444 75 A N -0.590 122.163 122.820 -0.110 0.000 1.930 75 A HA -0.041 4.251 4.320 -0.047 0.000 0.217 75 A C 2.377 179.931 177.584 -0.049 0.000 1.175 75 A CA 2.345 54.337 52.037 -0.077 0.000 0.627 75 A CB -1.106 17.834 19.000 -0.100 0.000 0.815 75 A HN 0.748 nan 8.150 nan 0.000 0.443 76 T N -4.604 109.902 114.554 -0.080 0.000 3.035 76 T HA 0.362 4.684 4.350 -0.047 0.000 0.259 76 T C 1.561 176.254 174.700 -0.013 0.000 1.078 76 T CA 1.200 63.284 62.100 -0.027 0.000 1.132 76 T CB -0.141 68.705 68.868 -0.036 0.000 0.900 76 T HN 1.672 nan 8.240 nan 0.000 0.480 77 G N 1.514 110.297 108.800 -0.028 0.000 2.162 77 G HA2 -0.043 3.889 3.960 -0.047 0.000 0.260 77 G HA3 -0.043 3.889 3.960 -0.047 0.000 0.260 77 G C 0.282 175.186 174.900 0.006 0.000 0.976 77 G CA 0.050 45.143 45.100 -0.011 0.000 0.655 77 G HN 1.163 nan 8.290 nan 0.000 0.533 78 A N -0.330 122.495 122.820 0.009 0.000 2.332 78 A HA 0.760 5.052 4.320 -0.047 0.000 0.258 78 A C 1.548 179.160 177.584 0.047 0.000 1.087 78 A CA 1.230 53.303 52.037 0.059 0.000 0.802 78 A CB 0.492 19.544 19.000 0.087 0.000 1.042 78 A HN 1.376 nan 8.150 nan 0.000 0.489 79 T N -1.793 112.820 114.554 0.099 0.000 3.014 79 T HA 0.317 4.639 4.350 -0.047 0.000 0.250 79 T C 0.514 175.163 174.700 -0.086 0.000 1.060 79 T CA 0.447 62.560 62.100 0.022 0.000 1.040 79 T CB -0.105 68.796 68.868 0.055 0.000 0.971 79 T HN 0.622 nan 8.240 nan 0.000 0.497 80 K N 0.598 120.900 120.400 -0.162 0.000 2.522 80 K HA 0.696 4.988 4.320 -0.047 0.000 0.275 80 K C -1.452 175.004 176.600 -0.241 0.000 1.006 80 K CA -1.058 54.998 56.287 -0.385 0.000 0.890 80 K CB 3.071 35.038 32.500 -0.888 0.000 1.475 80 K HN 0.093 nan 8.250 nan 0.000 0.441 81 V N -1.801 117.995 119.914 -0.196 0.000 3.102 81 V HA 0.600 4.692 4.120 -0.047 0.000 0.312 81 V C -1.159 174.909 176.094 -0.044 0.000 1.135 81 V CA -0.996 61.267 62.300 -0.060 0.000 1.022 81 V CB 2.036 33.827 31.823 -0.054 0.000 1.056 81 V HN 0.638 nan 8.190 nan 0.000 0.436 82 N N 2.169 120.891 118.700 0.036 0.000 2.444 82 N HA 0.575 5.287 4.740 -0.047 0.000 0.262 82 N C -1.039 174.496 175.510 0.041 0.000 0.974 82 N CA -0.169 52.914 53.050 0.054 0.000 0.933 82 N CB 1.756 40.296 38.487 0.088 0.000 1.137 82 N HN 0.688 nan 8.380 nan 0.000 0.498 83 L N 2.016 123.263 121.223 0.040 0.000 2.289 83 L HA 0.493 4.805 4.340 -0.047 0.000 0.285 83 L C -0.238 176.674 176.870 0.070 0.000 1.049 83 L CA -0.780 54.083 54.840 0.039 0.000 0.804 83 L CB 1.390 43.464 42.059 0.026 0.000 1.195 83 L HN 0.060 nan 8.230 nan 0.000 0.428 84 V N 2.591 122.525 119.914 0.034 0.000 2.409 84 V HA 0.623 4.715 4.120 -0.047 0.000 0.290 84 V C 0.319 176.463 176.094 0.085 0.000 1.017 84 V CA -0.473 61.852 62.300 0.042 0.000 0.841 84 V CB 1.490 33.303 31.823 -0.017 0.000 1.003 84 V HN 0.871 nan 8.190 nan 0.000 0.426 85 G N 2.122 111.008 108.800 0.143 0.000 2.481 85 G HA2 0.601 4.533 3.960 -0.047 0.000 0.315 85 G HA3 0.601 4.533 3.960 -0.047 0.000 0.315 85 G C -1.359 173.719 174.900 0.296 0.000 1.231 85 G CA -0.470 44.768 45.100 0.229 0.000 0.968 85 G HN 0.745 nan 8.290 nan 0.000 0.482 86 H N 1.130 120.347 119.070 0.244 0.000 2.524 86 H HA 0.554 5.082 4.556 -0.047 0.000 0.353 86 H C 0.689 176.018 175.328 0.003 0.000 1.136 86 H CA 0.285 56.362 56.048 0.047 0.000 1.193 86 H CB 1.892 31.553 29.762 -0.168 0.000 1.558 86 H HN 0.755 nan 8.280 nan 0.000 0.515 87 S N 2.035 117.365 115.700 -0.617 0.000 3.938 87 S HA -0.369 4.073 4.470 -0.047 0.000 0.624 87 S C 1.663 176.128 174.600 -0.226 0.000 2.186 87 S CA 1.679 59.639 58.200 -0.400 0.000 4.144 87 S CB -1.223 61.702 63.200 -0.460 0.000 0.230 87 S HN 0.929 nan 8.310 nan 0.000 0.755 88 Q N 0.809 120.508 119.800 -0.170 0.000 2.234 88 Q HA -0.085 4.227 4.340 -0.047 0.000 0.206 88 Q C 2.126 178.020 176.000 -0.177 0.000 0.980 88 Q CA 1.676 57.374 55.803 -0.175 0.000 0.869 88 Q CB -1.011 27.641 28.738 -0.143 0.000 0.912 88 Q HN 0.780 nan 8.270 nan 0.000 0.436 89 G N -0.208 108.507 108.800 -0.142 0.000 2.475 89 G HA2 -0.259 3.673 3.960 -0.047 0.000 0.220 89 G HA3 -0.259 3.673 3.960 -0.047 0.000 0.220 89 G C 1.209 176.060 174.900 -0.082 0.000 1.125 89 G CA 0.759 45.793 45.100 -0.110 0.000 0.755 89 G HN 0.523 nan 8.290 nan 0.000 0.565 90 G N 0.669 109.402 108.800 -0.112 0.000 2.422 90 G HA2 -0.082 3.850 3.960 -0.047 0.000 0.218 90 G HA3 -0.082 3.850 3.960 -0.047 0.000 0.218 90 G C 1.756 176.585 174.900 -0.119 0.000 1.140 90 G CA 0.633 45.659 45.100 -0.123 0.000 0.775 90 G HN 0.444 nan 8.290 nan 0.000 0.545 91 L N 0.510 121.633 121.223 -0.166 0.000 2.072 91 L HA -0.037 4.275 4.340 -0.047 0.000 0.205 91 L C 3.147 180.009 176.870 -0.014 0.000 1.079 91 L CA 1.448 56.222 54.840 -0.111 0.000 0.752 91 L CB -0.836 41.029 42.059 -0.323 0.000 0.906 91 L HN 0.143 nan 8.230 nan 0.000 0.436 92 T N -0.976 113.528 114.554 -0.083 0.000 2.746 92 T HA -0.154 4.168 4.350 -0.047 0.000 0.267 92 T C 2.158 176.883 174.700 0.041 0.000 1.039 92 T CA 1.581 63.647 62.100 -0.056 0.000 1.142 92 T CB -0.177 68.610 68.868 -0.134 0.000 0.866 92 T HN 0.234 nan 8.240 nan 0.000 0.444 93 S N 1.232 116.944 115.700 0.019 0.000 2.356 93 S HA -0.082 4.360 4.470 -0.047 0.000 0.223 93 S C 2.186 176.832 174.600 0.077 0.000 1.032 93 S CA 0.962 59.187 58.200 0.041 0.000 1.005 93 S CB -0.241 62.978 63.200 0.032 0.000 0.867 93 S HN 0.444 nan 8.310 nan 0.000 0.449 94 R N -0.435 120.123 120.500 0.096 0.000 2.105 94 R HA -0.133 4.179 4.340 -0.047 0.000 0.239 94 R C 2.212 178.583 176.300 0.118 0.000 1.135 94 R CA 1.615 57.794 56.100 0.130 0.000 0.967 94 R CB -0.462 29.938 30.300 0.167 0.000 0.861 94 R HN 0.498 nan 8.270 nan 0.000 0.442 95 Y N 1.003 121.295 120.300 -0.013 0.000 2.097 95 Y HA -0.269 4.252 4.550 -0.047 0.000 0.282 95 Y C 2.146 178.018 175.900 -0.046 0.000 1.152 95 Y CA 1.620 59.641 58.100 -0.132 0.000 1.136 95 Y CB -0.276 38.093 38.460 -0.151 0.000 0.975 95 Y HN -0.228 nan 8.280 nan 0.000 0.498 96 V N 0.380 120.387 119.914 0.154 0.000 2.343 96 V HA -0.333 3.759 4.120 -0.047 0.000 0.247 96 V C 2.643 178.733 176.094 -0.006 0.000 1.051 96 V CA 1.843 64.187 62.300 0.073 0.000 1.036 96 V CB -1.593 30.282 31.823 0.086 0.000 0.654 96 V HN 0.575 nan 8.190 nan 0.000 0.451 97 A N -0.307 122.516 122.820 0.006 0.000 2.019 97 A HA -0.056 4.236 4.320 -0.047 0.000 0.219 97 A C 2.317 179.965 177.584 0.106 0.000 1.164 97 A CA 2.046 54.088 52.037 0.009 0.000 0.644 97 A CB -0.507 18.498 19.000 0.008 0.000 0.805 97 A HN 0.577 nan 8.150 nan 0.000 0.449 98 A N -0.444 122.397 122.820 0.035 0.000 1.943 98 A HA 0.178 4.471 4.320 -0.047 0.000 0.213 98 A C 2.165 179.725 177.584 -0.041 0.000 1.181 98 A CA 1.453 53.505 52.037 0.026 0.000 0.653 98 A CB -0.762 18.273 19.000 0.059 0.000 0.833 98 A HN 1.073 nan 8.150 nan 0.000 0.451 99 V N -4.429 115.401 119.914 -0.141 0.000 3.052 99 V HA 0.568 4.660 4.120 -0.047 0.000 0.254 99 V C 1.021 177.083 176.094 -0.054 0.000 1.100 99 V CA 0.991 63.208 62.300 -0.138 0.000 1.112 99 V CB -0.173 31.479 31.823 -0.286 0.000 0.738 99 V HN 0.777 nan 8.190 nan 0.000 0.469 100 A N 0.398 123.202 122.820 -0.026 0.000 3.370 100 A HA 0.701 4.993 4.320 -0.047 0.000 0.295 100 A C -1.601 176.003 177.584 0.032 0.000 1.030 100 A CA -0.731 51.306 52.037 -0.001 0.000 0.883 100 A CB 0.453 19.449 19.000 -0.006 0.000 1.191 100 A HN 0.351 nan 8.150 nan 0.000 0.507 101 P HA -0.185 nan 4.420 nan 0.000 0.218 101 P C 0.949 178.365 177.300 0.193 0.000 1.148 101 P CA 1.656 64.872 63.100 0.194 0.000 0.822 101 P CB 0.145 31.891 31.700 0.076 0.000 0.784 102 D N -0.556 119.882 120.400 0.063 0.000 2.317 102 D HA -0.076 4.536 4.640 -0.047 0.000 0.211 102 D C 1.498 177.786 176.300 -0.020 0.000 0.966 102 D CA 0.725 54.739 54.000 0.023 0.000 0.876 102 D CB -0.674 40.125 40.800 -0.002 0.000 0.927 102 D HN 0.261 nan 8.370 nan 0.000 0.519 103 L N 0.452 121.656 121.223 -0.032 0.000 2.607 103 L HA 0.207 4.519 4.340 -0.047 0.000 0.228 103 L C 0.173 176.961 176.870 -0.138 0.000 1.123 103 L CA -0.133 54.656 54.840 -0.085 0.000 0.890 103 L CB 0.714 42.734 42.059 -0.064 0.000 1.103 103 L HN -0.181 nan 8.230 nan 0.000 0.468 104 V N -0.160 119.668 119.914 -0.144 0.000 2.459 104 V HA 0.471 4.563 4.120 -0.047 0.000 0.295 104 V C 0.776 176.715 176.094 -0.258 0.000 1.029 104 V CA -0.078 62.068 62.300 -0.257 0.000 0.874 104 V CB 1.613 33.183 31.823 -0.421 0.000 0.985 104 V HN 0.134 nan 8.190 nan 0.000 0.438 105 A N 3.572 126.257 122.820 -0.224 0.000 2.035 105 A HA 0.531 4.823 4.320 -0.047 0.000 0.208 105 A C 0.838 178.430 177.584 0.012 0.000 1.206 105 A CA 0.814 52.783 52.037 -0.113 0.000 0.773 105 A CB 0.230 19.128 19.000 -0.169 0.000 0.878 105 A HN 1.079 nan 8.150 nan 0.000 0.469 106 S N -1.996 113.699 115.700 -0.009 0.000 2.565 106 S HA 0.618 5.060 4.470 -0.047 0.000 0.269 106 S C -1.400 173.257 174.600 0.096 0.000 1.153 106 S CA -0.570 57.693 58.200 0.104 0.000 0.835 106 S CB 1.552 64.898 63.200 0.243 0.000 1.122 106 S HN 0.485 nan 8.310 nan 0.000 0.462 107 V N 1.534 121.566 119.914 0.198 0.000 2.525 107 V HA 0.669 4.761 4.120 -0.047 0.000 0.299 107 V C -0.633 175.688 176.094 0.379 0.000 1.034 107 V CA -0.323 62.119 62.300 0.236 0.000 0.863 107 V CB 1.732 33.705 31.823 0.249 0.000 0.999 107 V HN 1.046 nan 8.190 nan 0.000 0.423 108 T N 3.068 117.807 114.554 0.308 0.000 2.812 108 T HA 0.589 4.911 4.350 -0.047 0.000 0.282 108 T C -0.019 174.741 174.700 0.101 0.000 0.990 108 T CA -0.467 61.805 62.100 0.287 0.000 0.960 108 T CB 1.527 70.556 68.868 0.269 0.000 0.948 108 T HN 0.872 nan 8.240 nan 0.000 0.438 109 T N 1.265 115.866 114.554 0.078 0.000 2.807 109 T HA 0.745 5.067 4.350 -0.047 0.000 0.279 109 T C -0.381 174.209 174.700 -0.183 0.000 0.993 109 T CA -0.796 61.301 62.100 -0.006 0.000 0.970 109 T CB 0.354 69.273 68.868 0.086 0.000 0.950 109 T HN 0.458 nan 8.240 nan 0.000 0.441 110 I N 2.830 123.282 120.570 -0.196 0.000 2.355 110 I HA 0.520 4.662 4.170 -0.047 0.000 0.288 110 I C 1.161 177.284 176.117 0.009 0.000 0.999 110 I CA -0.689 60.452 61.300 -0.266 0.000 1.163 110 I CB 1.237 39.099 38.000 -0.229 0.000 1.316 110 I HN 1.110 nan 8.210 nan 0.000 0.454 111 G N 3.806 112.661 108.800 0.092 0.000 2.366 111 G HA2 -0.226 3.706 3.960 -0.047 0.000 0.299 111 G HA3 -0.226 3.706 3.960 -0.047 0.000 0.299 111 G C 0.109 175.042 174.900 0.054 0.000 1.020 111 G CA 0.065 45.264 45.100 0.165 0.000 1.026 111 G HN 0.565 nan 8.290 nan 0.000 0.512 112 T N 2.112 116.629 114.554 -0.060 0.000 2.767 112 T HA 0.515 4.837 4.350 -0.047 0.000 0.288 112 T C -1.647 172.877 174.700 -0.293 0.000 0.963 112 T CA -0.939 61.001 62.100 -0.267 0.000 1.019 112 T CB 2.171 70.711 68.868 -0.548 0.000 0.923 112 T HN 0.168 nan 8.240 nan 0.000 0.468 113 P HA 0.122 nan 4.420 nan 0.000 0.237 113 P C 0.714 177.933 177.300 -0.136 0.000 1.788 113 P CA -0.211 62.812 63.100 -0.127 0.000 1.061 113 P CB -0.027 31.620 31.700 -0.088 0.000 1.967 114 H N 1.904 120.984 119.070 0.018 0.000 2.421 114 H HA -0.019 4.519 4.556 -0.031 0.000 0.298 114 H C 1.198 176.570 175.328 0.075 0.000 1.087 114 H CA 1.215 57.287 56.048 0.040 0.000 1.330 114 H CB 0.299 30.099 29.762 0.063 0.000 1.388 114 H HN 0.296 nan 8.280 nan 0.000 0.526 115 R N 0.381 120.982 120.500 0.169 0.000 2.468 115 R HA 0.253 4.565 4.340 -0.047 0.000 0.280 115 R C 0.766 177.115 176.300 0.082 0.000 0.963 115 R CA 0.408 56.586 56.100 0.129 0.000 1.083 115 R CB 0.512 30.885 30.300 0.122 0.000 1.200 115 R HN 0.362 nan 8.270 nan 0.000 0.541 116 G N 0.635 109.465 108.800 0.050 0.000 2.728 116 G HA2 -0.238 3.694 3.960 -0.047 0.000 0.294 116 G HA3 -0.238 3.694 3.960 -0.047 0.000 0.294 116 G C -0.922 173.996 174.900 0.030 0.000 1.342 116 G CA -0.218 44.898 45.100 0.027 0.000 0.866 116 G HN 0.204 nan 8.290 nan 0.000 0.534 117 S N -1.019 114.702 115.700 0.035 0.000 2.502 117 S HA 0.612 5.054 4.470 -0.047 0.000 0.304 117 S C 0.940 175.593 174.600 0.087 0.000 1.097 117 S CA 0.308 58.542 58.200 0.058 0.000 1.045 117 S CB 1.765 65.002 63.200 0.061 0.000 1.019 117 S HN 0.647 nan 8.310 nan 0.000 0.481 118 E N 2.610 122.869 120.200 0.098 0.000 2.204 118 E HA -0.021 4.301 4.350 -0.047 0.000 0.195 118 E C 0.994 177.687 176.600 0.155 0.000 0.990 118 E CA 1.066 57.528 56.400 0.103 0.000 0.821 118 E CB -0.138 29.613 29.700 0.085 0.000 0.750 118 E HN 0.755 nan 8.360 nan 0.000 0.477 119 F N 0.642 120.621 119.950 0.048 0.000 2.186 119 F HA -0.078 4.421 4.527 -0.048 0.000 0.299 119 F C 2.090 177.974 175.800 0.141 0.000 1.090 119 F CA 1.170 59.235 58.000 0.107 0.000 1.307 119 F CB -0.341 38.684 39.000 0.041 0.000 1.019 119 F HN 0.030 nan 8.300 nan 0.000 0.489 120 A N -0.062 122.823 122.820 0.107 0.000 1.902 120 A HA -0.189 4.103 4.320 -0.047 0.000 0.217 120 A C 2.004 179.564 177.584 -0.039 0.000 1.181 120 A CA 1.946 53.993 52.037 0.016 0.000 0.623 120 A CB -0.973 18.053 19.000 0.044 0.000 0.818 120 A HN 0.380 nan 8.150 nan 0.000 0.443 121 D N -0.885 119.521 120.400 0.009 0.000 2.123 121 D HA -0.169 4.444 4.640 -0.047 0.000 0.196 121 D C 1.596 177.887 176.300 -0.016 0.000 0.992 121 D CA 1.490 55.495 54.000 0.008 0.000 0.833 121 D CB -0.513 40.313 40.800 0.044 0.000 0.954 121 D HN 0.472 nan 8.370 nan 0.000 0.455 122 F N 1.779 121.621 119.950 -0.179 0.000 2.046 122 F HA -0.231 4.267 4.527 -0.047 0.000 0.297 122 F C 2.241 177.874 175.800 -0.277 0.000 1.123 122 F CA 1.154 59.007 58.000 -0.246 0.000 1.199 122 F CB -0.665 38.119 39.000 -0.360 0.000 0.972 122 F HN -0.195 nan 8.300 nan 0.000 0.474 123 V N 0.829 120.326 119.914 -0.694 0.000 2.332 123 V HA -0.359 3.733 4.120 -0.047 0.000 0.248 123 V C 2.513 178.377 176.094 -0.383 0.000 1.055 123 V CA 2.373 64.288 62.300 -0.643 0.000 1.038 123 V CB -1.011 30.569 31.823 -0.405 0.000 0.651 123 V HN 0.545 nan 8.190 nan 0.000 0.450 124 Q N -0.019 119.637 119.800 -0.240 0.000 2.119 124 Q HA -0.137 4.175 4.340 -0.047 0.000 0.201 124 Q C 2.259 178.175 176.000 -0.139 0.000 0.972 124 Q CA 1.729 57.445 55.803 -0.145 0.000 0.847 124 Q CB -0.377 28.313 28.738 -0.080 0.000 0.903 124 Q HN 0.670 nan 8.270 nan 0.000 0.433 125 G N -0.095 108.611 108.800 -0.158 0.000 2.408 125 G HA2 -0.189 3.743 3.960 -0.047 0.000 0.217 125 G HA3 -0.189 3.743 3.960 -0.047 0.000 0.217 125 G C 1.395 176.229 174.900 -0.111 0.000 1.150 125 G CA 0.859 45.902 45.100 -0.095 0.000 0.776 125 G HN 0.275 nan 8.290 nan 0.000 0.542 126 V N 0.848 120.599 119.914 -0.272 0.000 2.295 126 V HA -0.117 3.975 4.120 -0.047 0.000 0.246 126 V C 2.890 178.916 176.094 -0.112 0.000 1.049 126 V CA 1.383 63.532 62.300 -0.251 0.000 1.024 126 V CB -0.476 31.055 31.823 -0.486 0.000 0.648 126 V HN 0.334 nan 8.190 nan 0.000 0.447 127 L N 0.197 121.338 121.223 -0.136 0.000 2.042 127 L HA -0.209 4.103 4.340 -0.047 0.000 0.210 127 L C 2.581 179.431 176.870 -0.033 0.000 1.076 127 L CA 1.742 56.533 54.840 -0.081 0.000 0.749 127 L CB -0.692 41.312 42.059 -0.091 0.000 0.893 127 L HN 0.395 nan 8.230 nan 0.000 0.432 128 A N -1.685 121.115 122.820 -0.032 0.000 2.225 128 A HA -0.246 4.046 4.320 -0.047 0.000 0.215 128 A C 1.967 179.535 177.584 -0.026 0.000 1.164 128 A CA 0.907 52.927 52.037 -0.029 0.000 0.710 128 A CB -0.705 18.273 19.000 -0.036 0.000 0.780 128 A HN 0.494 nan 8.150 nan 0.000 0.473 129 Y N 0.432 120.689 120.300 -0.073 0.000 2.457 129 Y HA 0.011 4.532 4.550 -0.047 0.000 0.292 129 Y C 0.604 176.475 175.900 -0.049 0.000 1.125 129 Y CA 0.491 58.556 58.100 -0.058 0.000 1.254 129 Y CB 0.170 38.591 38.460 -0.065 0.000 1.012 129 Y HN 0.316 nan 8.280 nan 0.000 0.555 130 D N 0.891 121.338 120.400 0.079 0.000 2.346 130 D HA 0.041 4.653 4.640 -0.047 0.000 0.260 130 D C -1.880 174.402 176.300 -0.031 0.000 1.252 130 D CA -1.949 52.074 54.000 0.039 0.000 0.895 130 D CB 1.297 42.107 40.800 0.017 0.000 1.097 130 D HN 0.116 nan 8.370 nan 0.000 0.489 131 P HA -0.114 nan 4.420 nan 0.000 0.219 131 P C 1.142 178.416 177.300 -0.042 0.000 1.146 131 P CA 1.259 64.318 63.100 -0.068 0.000 0.808 131 P CB 0.100 31.763 31.700 -0.062 0.000 0.779 132 T N -5.622 108.917 114.554 -0.026 0.000 3.081 132 T HA 0.238 4.560 4.350 -0.047 0.000 0.255 132 T C 1.722 176.410 174.700 -0.021 0.000 1.113 132 T CA 0.636 62.724 62.100 -0.021 0.000 1.082 132 T CB -0.997 67.863 68.868 -0.013 0.000 0.939 132 T HN 0.213 nan 8.240 nan 0.000 0.506 133 G N 1.430 110.216 108.800 -0.023 0.000 2.196 133 G HA2 -0.299 3.633 3.960 -0.047 0.000 0.268 133 G HA3 -0.299 3.633 3.960 -0.047 0.000 0.268 133 G C 0.794 175.682 174.900 -0.019 0.000 0.975 133 G CA 0.631 45.717 45.100 -0.023 0.000 0.648 133 G HN 0.570 nan 8.290 nan 0.000 0.538 134 L N 0.354 121.568 121.223 -0.016 0.000 2.201 134 L HA -0.048 4.264 4.340 -0.047 0.000 0.212 134 L C 2.936 179.795 176.870 -0.019 0.000 1.105 134 L CA 1.519 56.350 54.840 -0.015 0.000 0.775 134 L CB -0.458 41.593 42.059 -0.012 0.000 0.913 134 L HN 0.327 nan 8.230 nan 0.000 0.440 135 S N -0.427 115.259 115.700 -0.024 0.000 2.359 135 S HA -0.190 4.252 4.470 -0.047 0.000 0.224 135 S C 2.218 176.796 174.600 -0.037 0.000 1.035 135 S CA 1.670 59.849 58.200 -0.035 0.000 1.018 135 S CB -0.167 63.010 63.200 -0.039 0.000 0.876 135 S HN 0.395 nan 8.310 nan 0.000 0.448 136 S N 1.309 116.989 115.700 -0.033 0.000 2.365 136 S HA -0.175 4.267 4.470 -0.047 0.000 0.225 136 S C 2.435 177.022 174.600 -0.022 0.000 1.039 136 S CA 1.868 60.049 58.200 -0.032 0.000 1.033 136 S CB -0.984 62.199 63.200 -0.028 0.000 0.887 136 S HN 0.885 nan 8.310 nan 0.000 0.447 137 T N 0.670 115.214 114.554 -0.015 0.000 2.737 137 T HA -0.033 4.289 4.350 -0.047 0.000 0.265 137 T C 1.820 176.521 174.700 0.002 0.000 1.038 137 T CA 1.347 63.443 62.100 -0.006 0.000 1.144 137 T CB -0.894 67.971 68.868 -0.005 0.000 0.866 137 T HN 0.177 nan 8.240 nan 0.000 0.434 138 V N 1.484 121.398 119.914 -0.000 0.000 2.261 138 V HA -0.076 4.016 4.120 -0.047 0.000 0.246 138 V C 2.615 178.726 176.094 0.030 0.000 1.047 138 V CA 1.775 64.084 62.300 0.014 0.000 1.015 138 V CB -0.829 30.992 31.823 -0.004 0.000 0.642 138 V HN 0.430 nan 8.190 nan 0.000 0.446 139 I N 0.498 121.063 120.570 -0.008 0.000 2.208 139 I HA -0.222 3.920 4.170 -0.047 0.000 0.245 139 I C 2.395 178.529 176.117 0.028 0.000 1.097 139 I CA 1.741 63.034 61.300 -0.012 0.000 1.363 139 I CB -0.622 37.340 38.000 -0.063 0.000 1.051 139 I HN 0.203 nan 8.210 nan 0.000 0.413 140 A N 0.381 123.201 122.820 0.001 0.000 1.865 140 A HA -0.175 4.117 4.320 -0.047 0.000 0.217 140 A C 2.518 180.098 177.584 -0.006 0.000 1.191 140 A CA 2.109 54.136 52.037 -0.018 0.000 0.623 140 A CB -1.427 17.564 19.000 -0.016 0.000 0.826 140 A HN 0.530 nan 8.150 nan 0.000 0.444 141 A N -1.542 121.293 122.820 0.025 0.000 1.902 141 A HA -0.068 4.224 4.320 -0.047 0.000 0.217 141 A C 2.080 179.690 177.584 0.044 0.000 1.181 141 A CA 1.669 53.722 52.037 0.027 0.000 0.623 141 A CB -0.698 18.325 19.000 0.038 0.000 0.818 141 A HN 0.655 nan 8.150 nan 0.000 0.443 142 F N 0.484 120.403 119.950 -0.053 0.000 2.146 142 F HA -0.121 4.378 4.527 -0.047 0.000 0.298 142 F C 2.232 177.997 175.800 -0.057 0.000 1.096 142 F CA 1.896 59.870 58.000 -0.042 0.000 1.275 142 F CB -0.089 38.880 39.000 -0.052 0.000 1.008 142 F HN 0.031 nan 8.300 nan 0.000 0.480 143 V N 0.403 120.361 119.914 0.073 0.000 2.427 143 V HA -0.293 3.799 4.120 -0.047 0.000 0.248 143 V C 1.890 177.796 176.094 -0.312 0.000 1.051 143 V CA 2.242 64.435 62.300 -0.178 0.000 1.048 143 V CB -0.993 30.630 31.823 -0.334 0.000 0.666 143 V HN 0.366 nan 8.190 nan 0.000 0.456 144 N N 0.123 118.695 118.700 -0.213 0.000 2.084 144 N HA -0.154 4.558 4.740 -0.047 0.000 0.190 144 N C 1.771 177.238 175.510 -0.072 0.000 1.030 144 N CA 1.402 54.368 53.050 -0.139 0.000 0.849 144 N CB -0.189 38.258 38.487 -0.067 0.000 1.012 144 N HN 0.296 nan 8.380 nan 0.000 0.423 145 V N 0.992 120.849 119.914 -0.096 0.000 2.407 145 V HA -0.232 3.860 4.120 -0.047 0.000 0.248 145 V C 1.814 177.854 176.094 -0.089 0.000 1.055 145 V CA 1.460 63.697 62.300 -0.105 0.000 1.049 145 V CB -0.731 30.992 31.823 -0.166 0.000 0.662 145 V HN 0.309 nan 8.190 nan 0.000 0.455 146 F N 2.129 121.929 119.950 -0.250 0.000 2.095 146 F HA -0.113 4.386 4.527 -0.047 0.000 0.298 146 F C 2.185 178.011 175.800 0.043 0.000 1.104 146 F CA 1.892 59.803 58.000 -0.147 0.000 1.232 146 F CB -0.821 38.088 39.000 -0.153 0.000 0.987 146 F HN 0.138 nan 8.300 nan 0.000 0.475 147 G N 0.906 109.799 108.800 0.155 0.000 2.421 147 G HA2 -0.242 3.691 3.960 -0.047 0.000 0.216 147 G HA3 -0.242 3.691 3.960 -0.047 0.000 0.216 147 G C 1.767 176.674 174.900 0.012 0.000 1.171 147 G CA 1.272 46.541 45.100 0.281 0.000 0.775 147 G HN 0.497 nan 8.290 nan 0.000 0.543 148 I N 0.401 120.966 120.570 -0.009 0.000 2.208 148 I HA -0.160 3.982 4.170 -0.047 0.000 0.245 148 I C 2.682 178.744 176.117 -0.091 0.000 1.097 148 I CA 0.802 62.076 61.300 -0.043 0.000 1.363 148 I CB -0.252 37.726 38.000 -0.036 0.000 1.051 148 I HN 0.125 nan 8.210 nan 0.000 0.413 149 L N 0.223 121.365 121.223 -0.135 0.000 2.156 149 L HA -0.143 4.169 4.340 -0.047 0.000 0.208 149 L C 2.694 179.453 176.870 -0.184 0.000 1.095 149 L CA 1.801 56.552 54.840 -0.149 0.000 0.770 149 L CB -0.828 41.139 42.059 -0.154 0.000 0.914 149 L HN 0.436 nan 8.230 nan 0.000 0.439 150 T N -4.523 109.858 114.554 -0.287 0.000 3.054 150 T HA -0.017 4.305 4.350 -0.047 0.000 0.259 150 T C 1.159 175.756 174.700 -0.171 0.000 1.092 150 T CA 0.158 62.118 62.100 -0.234 0.000 1.121 150 T CB -0.101 68.553 68.868 -0.357 0.000 0.912 150 T HN 0.142 nan 8.240 nan 0.000 0.489 151 S N 2.291 117.889 115.700 -0.169 0.000 2.546 151 S HA 0.130 4.572 4.470 -0.047 0.000 0.290 151 S C 1.726 176.247 174.600 -0.131 0.000 1.290 151 S CA 0.090 58.190 58.200 -0.167 0.000 1.069 151 S CB 0.502 63.634 63.200 -0.114 0.000 0.846 151 S HN 0.590 nan 8.310 nan 0.000 0.495 152 S N 3.394 119.007 115.700 -0.144 0.000 2.419 152 S HA -0.116 4.326 4.470 -0.047 0.000 0.235 152 S C 1.455 176.016 174.600 -0.065 0.000 1.019 152 S CA 1.189 59.333 58.200 -0.093 0.000 0.982 152 S CB -0.608 62.538 63.200 -0.088 0.000 0.789 152 S HN 1.040 nan 8.310 nan 0.000 0.490 153 S N 0.851 116.511 115.700 -0.067 0.000 2.568 153 S HA 0.288 4.730 4.470 -0.047 0.000 0.232 153 S C 0.208 174.783 174.600 -0.042 0.000 0.975 153 S CA -0.439 57.734 58.200 -0.045 0.000 0.949 153 S CB -0.530 62.647 63.200 -0.039 0.000 0.829 153 S HN 0.430 nan 8.310 nan 0.000 0.479 154 N N 2.608 121.277 118.700 -0.053 0.000 2.725 154 N HA -0.196 4.516 4.740 -0.047 0.000 0.251 154 N C -0.538 174.951 175.510 -0.034 0.000 1.031 154 N CA 0.620 53.642 53.050 -0.047 0.000 0.720 154 N CB -1.984 36.481 38.487 -0.038 0.000 0.930 154 N HN 0.831 nan 8.380 nan 0.000 0.543 155 N N 0.350 119.029 118.700 -0.035 0.000 2.447 155 N HA 0.007 4.719 4.740 -0.047 0.000 0.263 155 N C 1.414 176.920 175.510 -0.005 0.000 1.226 155 N CA 0.732 53.769 53.050 -0.021 0.000 0.906 155 N CB 0.567 39.039 38.487 -0.025 0.000 1.060 155 N HN 0.282 nan 8.380 nan 0.000 0.468 156 T N 0.042 114.594 114.554 -0.002 0.000 3.100 156 T HA -0.039 4.283 4.350 -0.047 0.000 0.253 156 T C 0.665 175.374 174.700 0.016 0.000 1.118 156 T CA -0.021 62.082 62.100 0.005 0.000 1.058 156 T CB -0.301 68.566 68.868 -0.001 0.000 0.953 156 T HN 0.545 nan 8.240 nan 0.000 0.515 157 N N 2.192 120.903 118.700 0.018 0.000 2.663 157 N HA 0.067 4.779 4.740 -0.047 0.000 0.250 157 N C -0.893 174.649 175.510 0.053 0.000 1.129 157 N CA -0.297 52.768 53.050 0.025 0.000 0.995 157 N CB 0.091 38.585 38.487 0.012 0.000 1.324 157 N HN 0.305 nan 8.380 nan 0.000 0.512 158 Q N 1.911 121.753 119.800 0.072 0.000 2.331 158 Q HA 0.233 4.545 4.340 -0.047 0.000 0.272 158 Q C -1.638 174.422 176.000 0.100 0.000 1.062 158 Q CA -0.602 55.283 55.803 0.136 0.000 0.806 158 Q CB 2.394 31.235 28.738 0.172 0.000 1.312 158 Q HN 0.502 nan 8.270 nan 0.000 0.431 159 D N 1.001 121.479 120.400 0.130 0.000 2.381 159 D HA 0.350 4.962 4.640 -0.047 0.000 0.245 159 D C 0.358 176.721 176.300 0.106 0.000 1.297 159 D CA -0.233 53.814 54.000 0.078 0.000 0.931 159 D CB 1.147 41.981 40.800 0.056 0.000 1.334 159 D HN 0.547 nan 8.370 nan 0.000 0.535 160 A N 3.316 126.160 122.820 0.040 0.000 1.940 160 A HA -0.136 4.156 4.320 -0.047 0.000 0.219 160 A C 2.117 179.732 177.584 0.052 0.000 1.176 160 A CA 1.077 53.125 52.037 0.019 0.000 0.631 160 A CB -0.306 18.582 19.000 -0.186 0.000 0.814 160 A HN 0.636 nan 8.150 nan 0.000 0.446 161 L N -1.140 120.097 121.223 0.024 0.000 2.109 161 L HA -0.138 4.174 4.340 -0.047 0.000 0.207 161 L C 3.089 179.978 176.870 0.031 0.000 1.086 161 L CA 0.885 55.736 54.840 0.018 0.000 0.760 161 L CB -0.568 41.494 42.059 0.004 0.000 0.910 161 L HN 0.438 nan 8.230 nan 0.000 0.437 162 A N 0.258 123.102 122.820 0.040 0.000 1.902 162 A HA -0.171 4.121 4.320 -0.047 0.000 0.217 162 A C 2.556 180.163 177.584 0.038 0.000 1.181 162 A CA 1.734 53.792 52.037 0.035 0.000 0.623 162 A CB -0.675 18.346 19.000 0.035 0.000 0.818 162 A HN 0.386 nan 8.150 nan 0.000 0.443 163 A N -0.343 122.521 122.820 0.073 0.000 1.865 163 A HA -0.074 4.218 4.320 -0.047 0.000 0.217 163 A C 2.157 179.779 177.584 0.063 0.000 1.191 163 A CA 1.825 53.913 52.037 0.084 0.000 0.623 163 A CB -0.763 18.352 19.000 0.192 0.000 0.826 163 A HN 0.757 nan 8.150 nan 0.000 0.444 164 L N 0.109 121.376 121.223 0.073 0.000 1.989 164 L HA -0.202 4.110 4.340 -0.047 0.000 0.211 164 L C 2.357 179.238 176.870 0.018 0.000 1.071 164 L CA 2.851 57.717 54.840 0.044 0.000 0.749 164 L CB -0.616 41.458 42.059 0.024 0.000 0.890 164 L HN 0.493 nan 8.230 nan 0.000 0.431 165 K N -1.442 118.967 120.400 0.015 0.000 2.063 165 K HA -0.193 4.099 4.320 -0.047 0.000 0.208 165 K C 1.883 178.486 176.600 0.006 0.000 1.048 165 K CA 2.013 58.306 56.287 0.010 0.000 0.928 165 K CB -0.300 32.209 32.500 0.014 0.000 0.713 165 K HN 0.436 nan 8.250 nan 0.000 0.442 166 T N 1.619 116.169 114.554 -0.006 0.000 2.778 166 T HA -0.126 4.196 4.350 -0.047 0.000 0.269 166 T C 1.496 176.161 174.700 -0.057 0.000 1.050 166 T CA 1.278 63.352 62.100 -0.044 0.000 1.137 166 T CB -0.045 68.773 68.868 -0.083 0.000 0.860 166 T HN 0.221 nan 8.240 nan 0.000 0.468 167 L N 1.396 122.600 121.223 -0.032 0.000 2.591 167 L HA 0.132 4.444 4.340 -0.047 0.000 0.228 167 L C 1.429 178.299 176.870 0.001 0.000 1.133 167 L CA -0.069 54.756 54.840 -0.026 0.000 0.880 167 L CB -0.752 41.302 42.059 -0.009 0.000 1.033 167 L HN 0.312 nan 8.230 nan 0.000 0.450 168 T N -3.749 110.811 114.554 0.009 0.000 2.860 168 T HA 0.050 4.372 4.350 -0.047 0.000 0.299 168 T C 1.490 176.209 174.700 0.033 0.000 1.045 168 T CA 0.068 62.181 62.100 0.021 0.000 1.071 168 T CB 1.210 70.089 68.868 0.017 0.000 0.985 168 T HN 0.273 nan 8.240 nan 0.000 0.537 169 T N -0.663 113.916 114.554 0.041 0.000 2.821 169 T HA -0.001 4.321 4.350 -0.047 0.000 0.267 169 T C 2.298 177.032 174.700 0.057 0.000 1.046 169 T CA 0.726 62.857 62.100 0.052 0.000 1.139 169 T CB -0.833 68.067 68.868 0.053 0.000 0.871 169 T HN 0.810 nan 8.240 nan 0.000 0.454 170 A N 1.425 124.274 122.820 0.049 0.000 1.873 170 A HA -0.079 4.213 4.320 -0.047 0.000 0.215 170 A C 2.448 180.071 177.584 0.064 0.000 1.186 170 A CA 1.843 53.911 52.037 0.051 0.000 0.616 170 A CB -0.967 18.057 19.000 0.040 0.000 0.823 170 A HN 0.496 nan 8.150 nan 0.000 0.442 171 Q N -0.271 119.566 119.800 0.061 0.000 2.119 171 Q HA 0.040 4.352 4.340 -0.047 0.000 0.201 171 Q C 2.035 178.105 176.000 0.116 0.000 0.972 171 Q CA 1.912 57.763 55.803 0.079 0.000 0.847 171 Q CB -0.607 28.164 28.738 0.056 0.000 0.903 171 Q HN 0.554 nan 8.270 nan 0.000 0.433 172 A N 0.155 123.033 122.820 0.096 0.000 1.972 172 A HA -0.071 4.221 4.320 -0.047 0.000 0.219 172 A C 2.246 179.944 177.584 0.190 0.000 1.169 172 A CA 1.759 53.877 52.037 0.134 0.000 0.635 172 A CB -1.039 18.013 19.000 0.086 0.000 0.810 172 A HN 0.486 nan 8.150 nan 0.000 0.446 173 A N -0.994 121.909 122.820 0.138 0.000 1.933 173 A HA -0.075 4.217 4.320 -0.047 0.000 0.218 173 A C 2.294 179.956 177.584 0.131 0.000 1.175 173 A CA 2.249 54.360 52.037 0.124 0.000 0.628 173 A CB -1.136 17.917 19.000 0.088 0.000 0.814 173 A HN 0.429 nan 8.150 nan 0.000 0.444 174 T N -1.726 112.910 114.554 0.137 0.000 2.777 174 T HA -0.129 4.193 4.350 -0.047 0.000 0.266 174 T C 1.780 176.590 174.700 0.184 0.000 1.040 174 T CA 1.474 63.652 62.100 0.129 0.000 1.141 174 T CB -0.430 68.510 68.868 0.119 0.000 0.868 174 T HN 0.545 nan 8.240 nan 0.000 0.444 175 Y N 2.551 122.930 120.300 0.131 0.000 2.151 175 Y HA -0.211 4.309 4.550 -0.049 0.000 0.284 175 Y C 1.989 178.028 175.900 0.231 0.000 1.166 175 Y CA 1.486 59.716 58.100 0.218 0.000 1.163 175 Y CB -0.700 37.867 38.460 0.178 0.000 0.974 175 Y HN 0.297 nan 8.280 nan 0.000 0.511 176 N N -0.653 118.187 118.700 0.234 0.000 2.309 176 N HA -0.184 4.528 4.740 -0.047 0.000 0.182 176 N C 1.649 177.183 175.510 0.040 0.000 1.018 176 N CA 1.112 54.246 53.050 0.140 0.000 0.876 176 N CB -0.140 38.447 38.487 0.167 0.000 0.972 176 N HN 0.557 nan 8.380 nan 0.000 0.434 177 Q N 0.465 120.280 119.800 0.026 0.000 2.137 177 Q HA 0.003 4.315 4.340 -0.047 0.000 0.198 177 Q C 1.240 177.172 176.000 -0.112 0.000 0.960 177 Q CA 0.937 56.727 55.803 -0.023 0.000 0.847 177 Q CB -0.018 28.717 28.738 -0.004 0.000 0.915 177 Q HN 0.477 nan 8.270 nan 0.000 0.448 178 N N -0.742 117.854 118.700 -0.173 0.000 2.250 178 N HA -0.086 4.627 4.740 -0.047 0.000 0.181 178 N C -0.296 174.736 175.510 -0.797 0.000 1.017 178 N CA 0.638 53.421 53.050 -0.446 0.000 0.866 178 N CB 0.293 38.520 38.487 -0.434 0.000 0.985 178 N HN 0.152 nan 8.380 nan 0.000 0.429 179 Y N 0.824 120.967 120.300 -0.262 0.000 2.658 179 Y HA 0.358 4.878 4.550 -0.050 0.000 0.362 179 Y C -2.297 173.512 175.900 -0.152 0.000 1.017 179 Y CA -2.269 55.671 58.100 -0.267 0.000 1.134 179 Y CB 0.509 38.685 38.460 -0.473 0.000 1.144 179 Y HN -0.009 nan 8.280 nan 0.000 0.655 180 P HA 0.166 nan 4.420 nan 0.000 0.272 180 P C -0.128 177.209 177.300 0.063 0.000 1.240 180 P CA 0.002 63.115 63.100 0.022 0.000 0.791 180 P CB 2.023 33.716 31.700 -0.011 0.000 0.978 181 S N -0.849 114.900 115.700 0.081 0.000 2.533 181 S HA 0.512 4.954 4.470 -0.047 0.000 0.271 181 S C 0.739 175.367 174.600 0.047 0.000 1.143 181 S CA -0.127 58.132 58.200 0.098 0.000 0.891 181 S CB 1.038 64.369 63.200 0.218 0.000 1.105 181 S HN 0.440 nan 8.310 nan 0.000 0.468 182 A N 2.907 125.729 122.820 0.004 0.000 2.121 182 A HA 0.204 4.496 4.320 -0.047 0.000 0.218 182 A C 1.848 179.384 177.584 -0.079 0.000 1.154 182 A CA 1.595 53.610 52.037 -0.036 0.000 0.679 182 A CB -1.031 17.938 19.000 -0.052 0.000 0.795 182 A HN 1.202 nan 8.150 nan 0.000 0.458 183 G N -0.920 107.801 108.800 -0.131 0.000 2.744 183 G HA2 0.273 4.205 3.960 -0.047 0.000 0.211 183 G HA3 0.273 4.205 3.960 -0.047 0.000 0.211 183 G C 0.495 175.299 174.900 -0.161 0.000 1.143 183 G CA -0.018 44.883 45.100 -0.331 0.000 0.788 183 G HN 0.404 nan 8.290 nan 0.000 0.534 184 L N 0.828 122.051 121.223 -0.001 0.000 2.307 184 L HA 0.578 4.890 4.340 -0.047 0.000 0.282 184 L C 1.061 177.947 176.870 0.027 0.000 1.051 184 L CA -0.907 53.965 54.840 0.053 0.000 0.804 184 L CB 1.742 43.862 42.059 0.102 0.000 1.197 184 L HN 0.097 nan 8.230 nan 0.000 0.431 185 G N 1.161 109.982 108.800 0.035 0.000 2.543 185 G HA2 0.559 4.491 3.960 -0.047 0.000 0.290 185 G HA3 0.559 4.491 3.960 -0.047 0.000 0.290 185 G C -0.334 174.588 174.900 0.038 0.000 1.310 185 G CA -0.432 44.685 45.100 0.028 0.000 1.025 185 G HN 0.761 nan 8.290 nan 0.000 0.502 186 A N 0.172 123.011 122.820 0.032 0.000 2.498 186 A HA 0.514 4.806 4.320 -0.047 0.000 0.239 186 A C -2.047 175.564 177.584 0.044 0.000 1.068 186 A CA -0.700 51.358 52.037 0.034 0.000 0.766 186 A CB -0.273 18.742 19.000 0.026 0.000 1.003 186 A HN 0.413 nan 8.150 nan 0.000 0.497 187 P HA 0.216 nan 4.420 nan 0.000 0.262 187 P C 0.998 178.327 177.300 0.049 0.000 1.182 187 P CA 1.932 65.065 63.100 0.055 0.000 0.761 187 P CB 0.503 32.235 31.700 0.053 0.000 0.795 188 G N 2.579 111.412 108.800 0.054 0.000 2.155 188 G HA2 -0.300 3.632 3.960 -0.047 0.000 0.257 188 G HA3 -0.300 3.632 3.960 -0.047 0.000 0.257 188 G C 0.952 175.878 174.900 0.043 0.000 0.983 188 G CA 0.593 45.721 45.100 0.048 0.000 0.676 188 G HN 0.611 nan 8.290 nan 0.000 0.528 189 S N -1.900 113.826 115.700 0.044 0.000 2.503 189 S HA 0.234 4.676 4.470 -0.047 0.000 0.215 189 S C 1.591 176.216 174.600 0.042 0.000 1.003 189 S CA 1.160 59.383 58.200 0.039 0.000 0.910 189 S CB 0.261 63.482 63.200 0.034 0.000 0.790 189 S HN 2.016 nan 8.310 nan 0.000 0.514 190 c N 2.144 120.775 118.600 0.052 0.000 4.350 190 c HA -0.120 4.422 4.570 -0.047 0.000 0.302 190 c C -0.135 173.987 174.090 0.053 0.000 1.390 190 c CA 0.378 56.741 56.329 0.057 0.000 2.016 190 c CB -2.617 39.924 42.510 0.051 0.000 1.271 190 c HN 0.749 nan 8.230 nan 0.000 0.760 191 Q N -0.025 119.806 119.800 0.051 0.000 2.451 191 Q HA 0.596 4.908 4.340 -0.047 0.000 0.281 191 Q C 0.162 176.189 176.000 0.045 0.000 1.099 191 Q CA -0.143 55.686 55.803 0.042 0.000 0.806 191 Q CB 2.033 30.789 28.738 0.030 0.000 1.419 191 Q HN 0.582 nan 8.270 nan 0.000 0.427 192 T N -0.845 113.730 114.554 0.035 0.000 2.852 192 T HA 0.676 4.998 4.350 -0.047 0.000 0.281 192 T C 0.258 174.955 174.700 -0.006 0.000 0.993 192 T CA 0.320 62.433 62.100 0.022 0.000 0.933 192 T CB 1.006 69.888 68.868 0.022 0.000 1.187 192 T HN 0.660 nan 8.240 nan 0.000 0.559 193 G N -0.127 108.646 108.800 -0.045 0.000 3.194 193 G HA2 0.670 4.602 3.960 -0.047 0.000 0.160 193 G HA3 0.670 4.602 3.960 -0.047 0.000 0.160 193 G C -0.349 174.504 174.900 -0.080 0.000 1.267 193 G CA -0.076 44.990 45.100 -0.057 0.000 0.962 193 G HN 0.976 nan 8.290 nan 0.000 0.612 194 A N 0.219 122.978 122.820 -0.101 0.000 2.286 194 A HA 0.655 4.947 4.320 -0.047 0.000 0.286 194 A C -1.156 176.334 177.584 -0.157 0.000 1.097 194 A CA -1.004 50.971 52.037 -0.103 0.000 0.821 194 A CB 0.956 19.904 19.000 -0.085 0.000 1.076 194 A HN 0.362 nan 8.150 nan 0.000 0.490 195 P HA 0.025 nan 4.420 nan 0.000 0.236 195 P C 0.392 177.564 177.300 -0.213 0.000 1.177 195 P CA 1.369 64.359 63.100 -0.184 0.000 0.773 195 P CB 0.058 31.683 31.700 -0.125 0.000 0.878 196 T N -3.524 110.938 114.554 -0.153 0.000 2.812 196 T HA 0.607 4.929 4.350 -0.047 0.000 0.294 196 T C -1.520 173.122 174.700 -0.097 0.000 1.159 196 T CA -0.803 61.226 62.100 -0.118 0.000 1.008 196 T CB 2.816 71.637 68.868 -0.078 0.000 1.289 196 T HN -0.051 nan 8.240 nan 0.000 0.514 197 E N -0.322 119.833 120.200 -0.075 0.000 2.321 197 E HA 0.489 4.811 4.350 -0.047 0.000 0.278 197 E C -1.574 174.937 176.600 -0.148 0.000 0.902 197 E CA -0.736 55.610 56.400 -0.089 0.000 0.758 197 E CB 2.086 31.753 29.700 -0.054 0.000 1.213 197 E HN 0.693 nan 8.360 nan 0.000 0.426 198 T N 3.269 117.742 114.554 -0.136 0.000 2.929 198 T HA 0.246 4.568 4.350 -0.047 0.000 0.331 198 T C -0.491 174.107 174.700 -0.169 0.000 1.120 198 T CA -0.443 61.564 62.100 -0.155 0.000 0.973 198 T CB 0.470 69.281 68.868 -0.095 0.000 1.036 198 T HN 0.260 nan 8.240 nan 0.000 0.502 199 V N 2.490 122.245 119.914 -0.266 0.000 2.174 199 V HA 0.500 4.592 4.120 -0.047 0.000 0.259 199 V C 1.191 177.202 176.094 -0.138 0.000 1.261 199 V CA -0.670 61.511 62.300 -0.197 0.000 1.137 199 V CB -0.470 31.217 31.823 -0.227 0.000 1.290 199 V HN 1.109 nan 8.190 nan 0.000 0.486 200 G N 2.901 111.643 108.800 -0.096 0.000 2.415 200 G HA2 0.157 4.089 3.960 -0.047 0.000 0.283 200 G HA3 0.157 4.089 3.960 -0.047 0.000 0.283 200 G C 1.054 175.917 174.900 -0.062 0.000 1.014 200 G CA 0.221 45.282 45.100 -0.066 0.000 1.323 200 G HN 1.977 nan 8.290 nan 0.000 0.502 201 G N 0.086 108.850 108.800 -0.060 0.000 2.245 201 G HA2 -0.337 3.595 3.960 -0.047 0.000 0.264 201 G HA3 -0.337 3.595 3.960 -0.047 0.000 0.264 201 G C 0.336 175.203 174.900 -0.055 0.000 0.985 201 G CA 0.680 45.751 45.100 -0.047 0.000 0.625 201 G HN 1.298 nan 8.290 nan 0.000 0.536 202 N N 1.183 119.828 118.700 -0.092 0.000 2.408 202 N HA 0.462 5.174 4.740 -0.047 0.000 0.280 202 N C -0.697 174.692 175.510 -0.201 0.000 1.002 202 N CA 0.046 53.033 53.050 -0.104 0.000 0.907 202 N CB 1.520 39.960 38.487 -0.080 0.000 1.161 202 N HN 0.127 nan 8.380 nan 0.000 0.488 203 T N 1.678 116.172 114.554 -0.099 0.000 2.795 203 T HA 0.311 4.633 4.350 -0.047 0.000 0.282 203 T C -0.356 174.367 174.700 0.039 0.000 0.980 203 T CA -0.301 61.744 62.100 -0.091 0.000 1.012 203 T CB 0.604 69.458 68.868 -0.024 0.000 0.936 203 T HN 0.363 nan 8.240 nan 0.000 0.457 204 H N 1.531 120.591 119.070 -0.018 0.000 2.495 204 H HA 0.462 4.987 4.556 -0.051 0.000 0.348 204 H C -0.453 174.856 175.328 -0.033 0.000 1.113 204 H CA -1.083 54.961 56.048 -0.007 0.000 1.195 204 H CB 1.458 31.224 29.762 0.008 0.000 1.521 204 H HN 0.288 nan 8.280 nan 0.000 0.509 205 L N 4.753 126.040 121.223 0.106 0.000 2.276 205 L HA 0.301 4.613 4.340 -0.047 0.000 0.286 205 L C -0.610 176.184 176.870 -0.127 0.000 1.061 205 L CA -0.401 54.406 54.840 -0.056 0.000 0.807 205 L CB 0.675 42.770 42.059 0.060 0.000 1.177 205 L HN 0.367 nan 8.230 nan 0.000 0.429 206 L N 4.311 125.323 121.223 -0.351 0.000 2.322 206 L HA 0.553 4.865 4.340 -0.047 0.000 0.281 206 L C -1.058 175.573 176.870 -0.398 0.000 1.014 206 L CA -0.636 54.043 54.840 -0.270 0.000 0.815 206 L CB 1.276 43.080 42.059 -0.425 0.000 1.247 206 L HN 0.412 nan 8.230 nan 0.000 0.421 207 Y N 0.574 120.976 120.300 0.170 0.000 2.581 207 Y HA 0.695 5.232 4.550 -0.022 0.000 0.345 207 Y C 0.055 176.104 175.900 0.248 0.000 1.036 207 Y CA -0.761 57.467 58.100 0.213 0.000 1.042 207 Y CB 2.586 41.229 38.460 0.305 0.000 1.289 207 Y HN 0.608 nan 8.280 nan 0.000 0.471 208 S N 0.046 116.007 115.700 0.435 0.000 2.567 208 S HA 0.781 5.223 4.470 -0.047 0.000 0.270 208 S C -1.995 172.886 174.600 0.468 0.000 1.152 208 S CA -0.941 57.454 58.200 0.324 0.000 0.835 208 S CB 1.605 65.028 63.200 0.372 0.000 1.115 208 S HN 0.945 nan 8.310 nan 0.000 0.459 209 W N 0.076 121.537 121.300 0.268 0.000 3.146 209 W HA 0.912 5.538 4.660 -0.057 0.000 0.319 209 W C -1.224 175.484 176.519 0.315 0.000 1.258 209 W CA -0.684 56.831 57.345 0.282 0.000 1.189 209 W CB 0.847 30.528 29.460 0.368 0.000 1.412 209 W HN 1.165 nan 8.180 nan 0.000 0.567 210 A N 1.053 124.233 122.820 0.600 0.000 2.556 210 A HA 0.924 5.216 4.320 -0.047 0.000 0.294 210 A C -0.612 177.267 177.584 0.491 0.000 1.091 210 A CA -0.494 51.823 52.037 0.466 0.000 0.704 210 A CB 1.338 20.518 19.000 0.300 0.000 1.300 210 A HN 1.611 nan 8.150 nan 0.000 0.406 211 G N -0.295 108.788 108.800 0.473 0.000 2.379 211 G HA2 0.522 4.454 3.960 -0.047 0.000 0.327 211 G HA3 0.522 4.454 3.960 -0.047 0.000 0.327 211 G C 0.014 175.075 174.900 0.268 0.000 1.145 211 G CA 0.200 45.556 45.100 0.427 0.000 0.905 211 G HN 1.319 nan 8.290 nan 0.000 0.466 212 T N -0.855 113.807 114.554 0.180 0.000 3.483 212 T HA 0.484 4.806 4.350 -0.047 0.000 0.258 212 T C 1.473 176.238 174.700 0.109 0.000 1.013 212 T CA 0.438 62.613 62.100 0.125 0.000 1.078 212 T CB 0.965 69.879 68.868 0.078 0.000 1.111 212 T HN 0.632 nan 8.240 nan 0.000 0.538 213 A N 1.757 124.666 122.820 0.149 0.000 1.902 213 A HA 0.181 4.473 4.320 -0.047 0.000 0.217 213 A C 1.116 178.772 177.584 0.121 0.000 1.181 213 A CA 0.690 52.809 52.037 0.137 0.000 0.623 213 A CB -0.395 18.709 19.000 0.174 0.000 0.818 213 A HN 0.641 nan 8.150 nan 0.000 0.443 214 I N 1.374 122.018 120.570 0.123 0.000 2.322 214 I HA 0.233 4.375 4.170 -0.047 0.000 0.292 214 I C -0.423 175.744 176.117 0.083 0.000 1.060 214 I CA 0.035 61.406 61.300 0.118 0.000 1.309 214 I CB 0.165 38.216 38.000 0.085 0.000 1.415 214 I HN 0.327 nan 8.210 nan 0.000 0.492 215 Q N 8.076 127.928 119.800 0.086 0.000 2.337 215 Q HA 0.478 4.790 4.340 -0.047 0.000 0.266 215 Q C -2.436 173.596 176.000 0.053 0.000 1.023 215 Q CA -1.824 54.014 55.803 0.059 0.000 0.829 215 Q CB 2.735 31.503 28.738 0.050 0.000 1.306 215 Q HN 0.368 nan 8.270 nan 0.000 0.449 216 P HA 0.036 nan 4.420 nan 0.000 0.271 216 P C -0.185 177.129 177.300 0.023 0.000 1.218 216 P CA 0.188 63.300 63.100 0.020 0.000 0.780 216 P CB 1.208 32.913 31.700 0.008 0.000 0.901 217 T N 0.735 115.301 114.554 0.019 0.000 1.594 217 T HA 0.433 4.755 4.350 -0.047 0.000 0.179 217 T C 1.135 175.835 174.700 0.000 0.000 0.686 217 T CA -0.482 61.628 62.100 0.015 0.000 1.183 217 T CB -0.587 68.297 68.868 0.027 0.000 3.378 217 T HN 0.454 nan 8.240 nan 0.000 0.412 218 I N 1.130 121.697 120.570 -0.006 0.000 3.276 218 I HA 0.726 4.868 4.170 -0.047 0.000 0.306 218 I C -0.301 175.795 176.117 -0.035 0.000 1.060 218 I CA -0.892 60.395 61.300 -0.022 0.000 1.133 218 I CB 1.239 39.222 38.000 -0.027 0.000 1.473 218 I HN 0.888 nan 8.210 nan 0.000 0.649 219 S N 1.127 116.794 115.700 -0.056 0.000 2.611 219 S HA 0.699 5.141 4.470 -0.047 0.000 0.268 219 S C -0.625 173.890 174.600 -0.140 0.000 1.156 219 S CA -0.335 57.816 58.200 -0.082 0.000 0.817 219 S CB 1.290 64.457 63.200 -0.056 0.000 1.122 219 S HN 1.236 nan 8.310 nan 0.000 0.466 220 V N -1.937 117.853 119.914 -0.207 0.000 3.184 220 V HA 0.855 4.947 4.120 -0.047 0.000 0.308 220 V C -0.392 175.513 176.094 -0.314 0.000 1.243 220 V CA -1.615 60.428 62.300 -0.427 0.000 1.058 220 V CB 0.430 31.872 31.823 -0.635 0.000 1.183 220 V HN 1.129 nan 8.190 nan 0.000 0.471 221 F N 1.177 121.127 119.950 -0.001 0.000 2.531 221 F HA 0.622 5.121 4.527 -0.047 0.000 0.340 221 F C 1.335 177.133 175.800 -0.003 0.000 1.247 221 F CA -0.240 57.759 58.000 -0.001 0.000 1.027 221 F CB -1.224 37.776 39.000 -0.000 0.000 1.241 221 F HN 1.293 nan 8.300 nan 0.000 0.622 222 G N 1.563 110.442 108.800 0.131 0.000 2.141 222 G HA2 -0.138 3.794 3.960 -0.047 0.000 0.242 222 G HA3 -0.138 3.794 3.960 -0.047 0.000 0.242 222 G C -0.524 174.393 174.900 0.028 0.000 0.982 222 G CA -0.135 45.017 45.100 0.086 0.000 0.662 222 G HN 0.806 nan 8.290 nan 0.000 0.527 223 V N 0.920 120.821 119.914 -0.021 0.000 2.567 223 V HA 0.611 4.703 4.120 -0.047 0.000 0.298 223 V C -0.051 176.007 176.094 -0.059 0.000 1.047 223 V CA -0.280 61.993 62.300 -0.044 0.000 0.880 223 V CB 1.908 33.697 31.823 -0.057 0.000 1.009 223 V HN 0.310 nan 8.190 nan 0.000 0.429 224 T N 3.662 118.186 114.554 -0.049 0.000 2.779 224 T HA 0.650 4.972 4.350 -0.047 0.000 0.280 224 T C 0.482 175.155 174.700 -0.045 0.000 0.987 224 T CA -0.302 61.772 62.100 -0.043 0.000 0.966 224 T CB 1.696 70.544 68.868 -0.033 0.000 0.933 224 T HN 0.874 nan 8.240 nan 0.000 0.442 225 G N 1.213 109.996 108.800 -0.028 0.000 2.477 225 G HA2 0.708 4.640 3.960 -0.047 0.000 0.304 225 G HA3 0.708 4.640 3.960 -0.047 0.000 0.304 225 G C -0.796 174.113 174.900 0.015 0.000 1.175 225 G CA -0.693 44.402 45.100 -0.007 0.000 0.907 225 G HN 0.961 nan 8.290 nan 0.000 0.509 226 A N -0.438 122.417 122.820 0.057 0.000 2.435 226 A HA 0.887 5.179 4.320 -0.047 0.000 0.296 226 A C -0.319 177.463 177.584 0.331 0.000 1.147 226 A CA -0.557 51.553 52.037 0.120 0.000 0.775 226 A CB 2.051 21.053 19.000 0.003 0.000 1.340 226 A HN 1.101 nan 8.150 nan 0.000 0.427 227 T N -0.238 114.486 114.554 0.283 0.000 2.886 227 T HA 0.466 4.788 4.350 -0.047 0.000 0.292 227 T C -1.810 173.004 174.700 0.190 0.000 1.012 227 T CA -0.425 61.802 62.100 0.211 0.000 0.982 227 T CB 1.280 70.198 68.868 0.083 0.000 1.018 227 T HN 0.600 nan 8.240 nan 0.000 0.451 228 D N 2.924 123.357 120.400 0.053 0.000 2.441 228 D HA 0.197 4.809 4.640 -0.047 0.000 0.221 228 D C 1.610 177.920 176.300 0.017 0.000 1.156 228 D CA -0.224 53.811 54.000 0.058 0.000 0.896 228 D CB 1.167 41.942 40.800 -0.042 0.000 1.028 228 D HN 0.680 nan 8.370 nan 0.000 0.509 229 T N -0.408 114.175 114.554 0.049 0.000 3.113 229 T HA -0.134 4.188 4.350 -0.047 0.000 0.263 229 T C 1.721 176.444 174.700 0.039 0.000 1.143 229 T CA 0.901 63.021 62.100 0.033 0.000 1.090 229 T CB -0.168 68.721 68.868 0.034 0.000 0.922 229 T HN 0.244 nan 8.240 nan 0.000 0.521 230 S N 1.425 117.162 115.700 0.062 0.000 2.489 230 S HA 0.031 4.473 4.470 -0.047 0.000 0.228 230 S C 1.091 175.720 174.600 0.050 0.000 0.995 230 S CA 0.300 58.550 58.200 0.084 0.000 0.934 230 S CB -0.826 62.456 63.200 0.136 0.000 0.771 230 S HN 0.810 nan 8.310 nan 0.000 0.522 231 T N -0.349 114.213 114.554 0.013 0.000 2.940 231 T HA 0.688 5.010 4.350 -0.047 0.000 0.288 231 T C -0.108 174.578 174.700 -0.023 0.000 1.033 231 T CA -1.083 61.011 62.100 -0.011 0.000 1.033 231 T CB 0.940 69.782 68.868 -0.042 0.000 1.079 231 T HN 0.215 nan 8.240 nan 0.000 0.496 232 I N 2.453 123.009 120.570 -0.023 0.000 2.556 232 I HA 0.213 4.355 4.170 -0.047 0.000 0.284 232 I C -2.112 173.978 176.117 -0.047 0.000 1.114 232 I CA -2.184 59.100 61.300 -0.027 0.000 1.418 232 I CB 0.443 38.430 38.000 -0.021 0.000 1.394 232 I HN 0.419 nan 8.210 nan 0.000 0.552 233 P HA -0.012 nan 4.420 nan 0.000 0.256 233 P C 0.593 177.850 177.300 -0.071 0.000 1.173 233 P CA 0.501 63.559 63.100 -0.070 0.000 0.768 233 P CB 0.270 31.937 31.700 -0.055 0.000 0.758 234 L N 1.778 122.944 121.223 -0.095 0.000 5.036 234 L HA -0.316 3.996 4.340 -0.047 0.000 0.395 234 L C 1.491 178.323 176.870 -0.063 0.000 0.792 234 L CA 1.772 56.560 54.840 -0.086 0.000 2.205 234 L CB -1.929 40.088 42.059 -0.069 0.000 1.065 234 L HN 0.303 nan 8.230 nan 0.000 0.632 235 V N -3.445 116.440 119.914 -0.049 0.000 3.649 235 V HA 0.230 4.322 4.120 -0.047 0.000 0.275 235 V C 0.970 177.044 176.094 -0.034 0.000 1.281 235 V CA 0.434 62.712 62.300 -0.037 0.000 1.143 235 V CB -0.053 31.753 31.823 -0.029 0.000 0.892 235 V HN 0.354 nan 8.190 nan 0.000 0.441 236 D N 2.991 123.367 120.400 -0.040 0.000 2.450 236 D HA 0.106 4.718 4.640 -0.047 0.000 0.247 236 D C -1.086 175.196 176.300 -0.030 0.000 1.162 236 D CA -1.273 52.708 54.000 -0.032 0.000 0.879 236 D CB 2.042 42.821 40.800 -0.034 0.000 1.163 236 D HN 0.224 nan 8.370 nan 0.000 0.472 237 P HA -0.140 nan 4.420 nan 0.000 0.221 237 P C 0.946 178.229 177.300 -0.028 0.000 1.145 237 P CA 0.762 63.847 63.100 -0.024 0.000 0.795 237 P CB 0.146 31.834 31.700 -0.019 0.000 0.775 238 A N 0.382 123.186 122.820 -0.027 0.000 2.019 238 A HA -0.200 4.092 4.320 -0.047 0.000 0.219 238 A C 2.087 179.651 177.584 -0.034 0.000 1.164 238 A CA 1.675 53.694 52.037 -0.030 0.000 0.644 238 A CB -1.713 17.274 19.000 -0.021 0.000 0.805 238 A HN 0.251 nan 8.150 nan 0.000 0.449 239 N N -0.285 118.393 118.700 -0.036 0.000 2.289 239 N HA -0.020 4.692 4.740 -0.047 0.000 0.184 239 N C 1.687 177.177 175.510 -0.033 0.000 1.016 239 N CA 0.953 53.979 53.050 -0.040 0.000 0.872 239 N CB -0.121 38.334 38.487 -0.054 0.000 0.973 239 N HN 0.541 nan 8.380 nan 0.000 0.433 240 A N 0.216 123.017 122.820 -0.032 0.000 1.942 240 A HA 0.183 4.475 4.320 -0.047 0.000 0.209 240 A C 1.874 179.438 177.584 -0.032 0.000 1.214 240 A CA 0.255 52.275 52.037 -0.029 0.000 0.686 240 A CB -0.119 18.865 19.000 -0.026 0.000 0.871 240 A HN 0.094 nan 8.150 nan 0.000 0.460 241 L N -0.399 120.802 121.223 -0.037 0.000 2.418 241 L HA 0.089 4.401 4.340 -0.047 0.000 0.218 241 L C 0.117 176.952 176.870 -0.057 0.000 1.125 241 L CA 0.446 55.260 54.840 -0.044 0.000 0.835 241 L CB 0.084 42.117 42.059 -0.043 0.000 0.953 241 L HN 0.263 nan 8.230 nan 0.000 0.454 242 D N -0.441 119.925 120.400 -0.057 0.000 2.462 242 D HA 0.213 4.825 4.640 -0.047 0.000 0.245 242 D C -1.992 174.277 176.300 -0.053 0.000 1.122 242 D CA -2.138 51.821 54.000 -0.069 0.000 0.864 242 D CB 2.007 42.760 40.800 -0.079 0.000 1.098 242 D HN -0.224 nan 8.370 nan 0.000 0.541 243 P HA -0.107 nan 4.420 nan 0.000 0.222 243 P C 1.243 178.524 177.300 -0.032 0.000 1.147 243 P CA 0.871 63.949 63.100 -0.037 0.000 0.790 243 P CB 0.244 31.920 31.700 -0.040 0.000 0.780 244 S N -2.356 113.317 115.700 -0.046 0.000 2.453 244 S HA -0.087 4.355 4.470 -0.047 0.000 0.231 244 S C 1.745 176.337 174.600 -0.013 0.000 1.005 244 S CA 1.345 59.523 58.200 -0.038 0.000 0.949 244 S CB -1.714 61.449 63.200 -0.061 0.000 0.774 244 S HN 0.092 nan 8.310 nan 0.000 0.510 245 T N 3.350 117.897 114.554 -0.011 0.000 2.652 245 T HA 0.037 4.359 4.350 -0.047 0.000 0.267 245 T C 1.709 176.441 174.700 0.053 0.000 1.039 245 T CA 1.629 63.738 62.100 0.014 0.000 1.153 245 T CB -0.559 68.305 68.868 -0.007 0.000 0.863 245 T HN 0.313 nan 8.240 nan 0.000 0.428 246 L N 0.594 121.844 121.223 0.046 0.000 2.109 246 L HA 0.022 4.334 4.340 -0.047 0.000 0.207 246 L C 3.064 180.006 176.870 0.121 0.000 1.086 246 L CA 0.843 55.746 54.840 0.105 0.000 0.760 246 L CB -0.675 41.422 42.059 0.063 0.000 0.910 246 L HN 0.257 nan 8.230 nan 0.000 0.437 247 A N 0.366 123.215 122.820 0.047 0.000 1.908 247 A HA -0.202 4.090 4.320 -0.047 0.000 0.218 247 A C 2.207 179.774 177.584 -0.029 0.000 1.181 247 A CA 1.628 53.669 52.037 0.007 0.000 0.627 247 A CB -0.709 18.281 19.000 -0.016 0.000 0.818 247 A HN 0.384 nan 8.150 nan 0.000 0.445 248 L N -2.103 119.115 121.223 -0.008 0.000 2.217 248 L HA -0.065 4.247 4.340 -0.047 0.000 0.211 248 L C 2.399 179.261 176.870 -0.013 0.000 1.107 248 L CA 0.985 55.798 54.840 -0.044 0.000 0.783 248 L CB -0.438 41.624 42.059 0.005 0.000 0.919 248 L HN 0.528 nan 8.230 nan 0.000 0.442 249 F N 1.035 120.950 119.950 -0.058 0.000 2.102 249 F HA -0.092 4.407 4.527 -0.047 0.000 0.298 249 F C 2.183 177.948 175.800 -0.059 0.000 1.105 249 F CA 1.529 59.502 58.000 -0.044 0.000 1.239 249 F CB -0.712 38.272 39.000 -0.027 0.000 0.991 249 F HN -0.038 nan 8.300 nan 0.000 0.474 250 G N -0.654 108.011 108.800 -0.224 0.000 2.433 250 G HA2 -0.250 3.682 3.960 -0.047 0.000 0.216 250 G HA3 -0.250 3.682 3.960 -0.047 0.000 0.216 250 G C 1.651 176.377 174.900 -0.290 0.000 1.186 250 G CA 1.376 46.303 45.100 -0.290 0.000 0.779 250 G HN 0.389 nan 8.290 nan 0.000 0.543 251 T N 0.979 115.364 114.554 -0.281 0.000 2.759 251 T HA -0.075 4.247 4.350 -0.047 0.000 0.269 251 T C 2.442 176.920 174.700 -0.369 0.000 1.042 251 T CA 1.562 63.385 62.100 -0.462 0.000 1.140 251 T CB -0.527 67.882 68.868 -0.764 0.000 0.864 251 T HN 0.375 nan 8.240 nan 0.000 0.455 252 G N 0.732 109.351 108.800 -0.302 0.000 2.422 252 G HA2 -0.181 3.751 3.960 -0.047 0.000 0.218 252 G HA3 -0.181 3.751 3.960 -0.047 0.000 0.218 252 G C 1.691 176.445 174.900 -0.244 0.000 1.140 252 G CA 1.279 46.246 45.100 -0.221 0.000 0.775 252 G HN 0.445 nan 8.290 nan 0.000 0.545 253 T N 0.762 115.088 114.554 -0.379 0.000 2.821 253 T HA -0.068 4.254 4.350 -0.047 0.000 0.267 253 T C 2.548 177.114 174.700 -0.223 0.000 1.046 253 T CA 1.023 62.916 62.100 -0.344 0.000 1.139 253 T CB -0.109 68.471 68.868 -0.480 0.000 0.871 253 T HN 0.072 nan 8.240 nan 0.000 0.454 254 V N 1.864 121.655 119.914 -0.205 0.000 2.343 254 V HA -0.171 3.921 4.120 -0.047 0.000 0.247 254 V C 2.597 178.613 176.094 -0.130 0.000 1.051 254 V CA 1.389 63.565 62.300 -0.207 0.000 1.036 254 V CB -0.565 31.138 31.823 -0.201 0.000 0.654 254 V HN 0.466 nan 8.190 nan 0.000 0.451 255 M N -0.532 119.035 119.600 -0.054 0.000 2.065 255 M HA -0.177 4.275 4.480 -0.047 0.000 0.259 255 M C 2.314 178.594 176.300 -0.033 0.000 1.069 255 M CA 1.758 57.053 55.300 -0.008 0.000 1.110 255 M CB -0.967 31.627 32.600 -0.010 0.000 1.328 255 M HN 0.282 nan 8.290 nan 0.000 0.405 256 V N 1.009 120.888 119.914 -0.059 0.000 2.392 256 V HA -0.253 3.839 4.120 -0.047 0.000 0.249 256 V C 1.946 178.013 176.094 -0.046 0.000 1.059 256 V CA 1.531 63.804 62.300 -0.046 0.000 1.051 256 V CB -0.852 30.938 31.823 -0.055 0.000 0.658 256 V HN 0.494 nan 8.190 nan 0.000 0.455 257 N N -0.053 118.604 118.700 -0.071 0.000 2.521 257 N HA 0.005 4.717 4.740 -0.047 0.000 0.188 257 N C 1.419 176.900 175.510 -0.049 0.000 1.146 257 N CA 0.481 53.492 53.050 -0.065 0.000 0.893 257 N CB 0.050 38.481 38.487 -0.093 0.000 0.975 257 N HN 0.492 nan 8.380 nan 0.000 0.451 258 R N -0.374 120.102 120.500 -0.039 0.000 2.507 258 R HA 0.149 4.461 4.340 -0.047 0.000 0.298 258 R C 0.660 176.963 176.300 0.006 0.000 0.999 258 R CA 0.042 56.134 56.100 -0.013 0.000 1.082 258 R CB 0.559 30.854 30.300 -0.008 0.000 1.246 258 R HN 0.046 nan 8.270 nan 0.000 0.553 259 G N 1.266 110.067 108.800 0.002 0.000 2.153 259 G HA2 -0.342 3.590 3.960 -0.047 0.000 0.252 259 G HA3 -0.342 3.590 3.960 -0.047 0.000 0.252 259 G C 0.905 175.816 174.900 0.019 0.000 0.994 259 G CA 0.733 45.840 45.100 0.012 0.000 0.698 259 G HN 0.466 nan 8.290 nan 0.000 0.521 260 S N -0.471 115.240 115.700 0.018 0.000 2.428 260 S HA 0.387 4.829 4.470 -0.047 0.000 0.230 260 S C 2.240 176.857 174.600 0.029 0.000 1.014 260 S CA 1.345 59.562 58.200 0.028 0.000 0.957 260 S CB -0.097 63.120 63.200 0.029 0.000 0.784 260 S HN 2.573 nan 8.310 nan 0.000 0.499 261 G N 1.056 109.868 108.800 0.020 0.000 2.593 261 G HA2 -0.240 3.692 3.960 -0.047 0.000 0.237 261 G HA3 -0.240 3.692 3.960 -0.047 0.000 0.237 261 G C -0.801 174.115 174.900 0.027 0.000 1.312 261 G CA -0.315 44.799 45.100 0.023 0.000 0.896 261 G HN 0.628 nan 8.290 nan 0.000 0.574 262 Q N 0.844 120.665 119.800 0.035 0.000 2.304 262 Q HA 0.294 4.606 4.340 -0.047 0.000 0.315 262 Q C 0.720 176.754 176.000 0.056 0.000 1.075 262 Q CA 1.596 57.427 55.803 0.045 0.000 0.988 262 Q CB 0.049 28.817 28.738 0.050 0.000 1.146 262 Q HN 0.872 nan 8.270 nan 0.000 0.383 263 N N -0.450 118.287 118.700 0.061 0.000 3.020 263 N HA 0.218 4.930 4.740 -0.047 0.000 0.248 263 N C -1.307 174.258 175.510 0.092 0.000 1.480 263 N CA -0.741 52.349 53.050 0.067 0.000 0.874 263 N CB 0.764 39.270 38.487 0.031 0.000 1.433 263 N HN 0.358 nan 8.380 nan 0.000 0.530 264 D N -2.306 118.157 120.400 0.105 0.000 2.402 264 D HA 0.299 4.911 4.640 -0.047 0.000 0.216 264 D C 1.060 177.413 176.300 0.088 0.000 1.128 264 D CA 0.272 54.365 54.000 0.154 0.000 0.833 264 D CB -0.037 40.923 40.800 0.267 0.000 0.971 264 D HN 1.030 nan 8.370 nan 0.000 0.503 265 G N -0.146 108.651 108.800 -0.005 0.000 2.339 265 G HA2 -0.273 3.659 3.960 -0.047 0.000 0.209 265 G HA3 -0.273 3.659 3.960 -0.047 0.000 0.209 265 G C 0.831 175.592 174.900 -0.232 0.000 1.015 265 G CA 0.407 45.442 45.100 -0.109 0.000 0.635 265 G HN 0.887 nan 8.290 nan 0.000 0.499 266 V N -2.657 117.126 119.914 -0.219 0.000 3.309 266 V HA 0.652 4.744 4.120 -0.047 0.000 0.268 266 V C 0.361 176.363 176.094 -0.154 0.000 1.631 266 V CA 0.432 62.583 62.300 -0.250 0.000 1.018 266 V CB 0.877 32.464 31.823 -0.393 0.000 0.841 266 V HN 0.709 nan 8.190 nan 0.000 0.418 267 V N 2.540 122.385 119.914 -0.115 0.000 2.531 267 V HA 0.710 4.802 4.120 -0.047 0.000 0.301 267 V C 0.376 176.497 176.094 0.044 0.000 1.034 267 V CA 0.183 62.471 62.300 -0.021 0.000 0.865 267 V CB 1.763 33.593 31.823 0.011 0.000 0.995 267 V HN 0.569 nan 8.190 nan 0.000 0.424 268 S N 3.650 119.383 115.700 0.055 0.000 2.632 268 S HA 0.316 4.758 4.470 -0.047 0.000 0.267 268 S C 1.085 175.743 174.600 0.096 0.000 1.276 268 S CA -0.219 58.023 58.200 0.069 0.000 0.998 268 S CB 1.283 64.519 63.200 0.061 0.000 0.953 268 S HN 0.789 nan 8.310 nan 0.000 0.547 269 K N 0.038 120.494 120.400 0.095 0.000 2.032 269 K HA -0.132 4.160 4.320 -0.047 0.000 0.209 269 K C 1.965 178.632 176.600 0.112 0.000 1.048 269 K CA 1.860 58.212 56.287 0.108 0.000 0.927 269 K CB -0.724 31.827 32.500 0.086 0.000 0.712 269 K HN 0.776 nan 8.250 nan 0.000 0.441 270 c N 0.236 118.893 118.600 0.094 0.000 2.425 270 c HA -0.040 4.502 4.570 -0.047 0.000 0.277 270 c C 3.024 177.186 174.090 0.120 0.000 1.280 270 c CA 1.153 57.539 56.329 0.096 0.000 1.744 270 c CB -0.790 41.767 42.510 0.077 0.000 1.989 270 c HN 0.641 nan 8.230 nan 0.000 0.491 271 S N 0.519 116.291 115.700 0.120 0.000 2.406 271 S HA 0.010 4.452 4.470 -0.047 0.000 0.228 271 S C 1.862 176.582 174.600 0.201 0.000 1.020 271 S CA 1.244 59.526 58.200 0.138 0.000 0.965 271 S CB -0.195 63.062 63.200 0.095 0.000 0.798 271 S HN 0.605 nan 8.310 nan 0.000 0.488 272 A N 0.909 123.849 122.820 0.200 0.000 2.208 272 A HA 0.378 4.670 4.320 -0.047 0.000 0.209 272 A C 0.692 178.485 177.584 0.348 0.000 1.161 272 A CA -0.120 52.078 52.037 0.268 0.000 0.782 272 A CB -0.360 18.766 19.000 0.210 0.000 0.816 272 A HN 0.529 nan 8.150 nan 0.000 0.477 273 L N 0.229 121.610 121.223 0.263 0.000 2.462 273 L HA 0.248 4.560 4.340 -0.047 0.000 0.272 273 L C -0.353 176.643 176.870 0.209 0.000 1.166 273 L CA 0.298 55.266 54.840 0.212 0.000 0.880 273 L CB -0.068 42.076 42.059 0.142 0.000 1.142 273 L HN 0.441 nan 8.230 nan 0.000 0.473 274 Y N 2.777 123.084 120.300 0.012 0.000 2.409 274 Y HA 0.464 5.013 4.550 -0.001 0.000 0.321 274 Y C 0.367 176.258 175.900 -0.014 0.000 1.209 274 Y CA 0.102 58.136 58.100 -0.111 0.000 1.086 274 Y CB 1.150 39.425 38.460 -0.308 0.000 1.320 274 Y HN 0.779 nan 8.280 nan 0.000 0.440 275 G N 4.238 112.688 108.800 -0.583 0.000 2.582 275 G HA2 -0.362 3.570 3.960 -0.047 0.000 0.288 275 G HA3 -0.362 3.570 3.960 -0.047 0.000 0.288 275 G C -0.245 174.550 174.900 -0.173 0.000 1.247 275 G CA 0.400 45.210 45.100 -0.483 0.000 0.972 275 G HN 0.960 nan 8.290 nan 0.000 0.557 276 Q N 0.086 119.809 119.800 -0.129 0.000 2.324 276 Q HA 0.458 4.770 4.340 -0.047 0.000 0.257 276 Q C 0.045 176.140 176.000 0.159 0.000 1.080 276 Q CA -0.543 55.266 55.803 0.010 0.000 0.907 276 Q CB 0.514 29.257 28.738 0.008 0.000 1.274 276 Q HN 0.531 nan 8.270 nan 0.000 0.434 277 V N 7.299 127.297 119.914 0.141 0.000 2.387 277 V HA -0.027 4.065 4.120 -0.047 0.000 0.260 277 V C 1.260 177.476 176.094 0.204 0.000 1.054 277 V CA 0.214 62.633 62.300 0.197 0.000 0.967 277 V CB 0.441 32.350 31.823 0.144 0.000 1.036 277 V HN 0.917 nan 8.190 nan 0.000 0.481 278 L N 3.222 124.615 121.223 0.284 0.000 2.109 278 L HA 0.102 4.414 4.340 -0.047 0.000 0.207 278 L C 1.071 177.983 176.870 0.071 0.000 1.086 278 L CA 1.207 56.172 54.840 0.209 0.000 0.760 278 L CB 0.045 42.263 42.059 0.266 0.000 0.910 278 L HN 0.729 nan 8.230 nan 0.000 0.437 279 S N -1.900 113.855 115.700 0.091 0.000 2.580 279 S HA 0.275 4.717 4.470 -0.047 0.000 0.281 279 S C -0.069 174.512 174.600 -0.030 0.000 1.129 279 S CA -0.124 57.996 58.200 -0.134 0.000 0.862 279 S CB 1.319 64.162 63.200 -0.596 0.000 1.090 279 S HN 0.172 nan 8.310 nan 0.000 0.451 280 T N -0.152 114.345 114.554 -0.096 0.000 3.275 280 T HA 0.334 4.656 4.350 -0.047 0.000 0.298 280 T C 0.739 175.383 174.700 -0.093 0.000 0.988 280 T CA 0.071 62.171 62.100 -0.000 0.000 0.936 280 T CB 0.219 69.120 68.868 0.054 0.000 1.159 280 T HN 0.289 nan 8.240 nan 0.000 0.519 281 S N 0.412 115.943 115.700 -0.281 0.000 2.517 281 S HA 0.282 4.724 4.470 -0.047 0.000 0.214 281 S C -0.139 174.274 174.600 -0.312 0.000 0.991 281 S CA -0.515 57.523 58.200 -0.271 0.000 0.906 281 S CB -0.263 62.761 63.200 -0.293 0.000 0.789 281 S HN 0.582 nan 8.310 nan 0.000 0.513 282 Y N 3.228 123.338 120.300 -0.316 0.000 2.805 282 Y HA 0.029 4.551 4.550 -0.047 0.000 0.331 282 Y C 0.944 176.591 175.900 -0.421 0.000 1.241 282 Y CA -0.234 57.481 58.100 -0.642 0.000 1.546 282 Y CB -0.094 37.596 38.460 -1.284 0.000 1.248 282 Y HN -0.022 nan 8.280 nan 0.000 0.559 283 K N 4.415 124.685 120.400 -0.216 0.000 2.480 283 K HA 0.074 4.366 4.320 -0.047 0.000 0.241 283 K C -1.155 175.545 176.600 0.167 0.000 1.261 283 K CA -0.115 56.165 56.287 -0.012 0.000 1.193 283 K CB -0.026 32.480 32.500 0.010 0.000 1.598 283 K HN 0.431 nan 8.250 nan 0.000 0.278 284 W N 1.513 122.898 121.300 0.141 0.000 2.844 284 W HA 0.187 4.819 4.660 -0.047 0.000 0.340 284 W C 0.202 176.787 176.519 0.111 0.000 1.093 284 W CA -1.737 55.673 57.345 0.108 0.000 1.212 284 W CB 0.810 30.339 29.460 0.115 0.000 1.422 284 W HN 0.326 nan 8.180 nan 0.000 0.515 285 N N -0.578 118.307 118.700 0.308 0.000 2.491 285 N HA 0.123 4.835 4.740 -0.047 0.000 0.279 285 N C 0.832 176.473 175.510 0.219 0.000 1.236 285 N CA -0.182 52.999 53.050 0.218 0.000 0.982 285 N CB 0.302 38.871 38.487 0.138 0.000 1.194 285 N HN 0.429 nan 8.380 nan 0.000 0.582 286 H N -0.802 118.318 119.070 0.084 0.000 2.387 286 H HA 0.062 4.589 4.556 -0.048 0.000 0.299 286 H C 1.269 176.619 175.328 0.037 0.000 1.099 286 H CA 1.893 57.999 56.048 0.096 0.000 1.315 286 H CB -0.023 29.774 29.762 0.058 0.000 1.380 286 H HN 0.498 nan 8.280 nan 0.000 0.513 287 L N -0.557 120.645 121.223 -0.035 0.000 2.375 287 L HA -0.040 4.272 4.340 -0.047 0.000 0.215 287 L C 1.658 178.334 176.870 -0.324 0.000 1.108 287 L CA 0.496 55.199 54.840 -0.229 0.000 0.830 287 L CB -0.127 41.822 42.059 -0.182 0.000 0.959 287 L HN 0.223 nan 8.230 nan 0.000 0.457 288 D N 0.857 121.103 120.400 -0.257 0.000 2.178 288 D HA -0.181 4.431 4.640 -0.047 0.000 0.201 288 D C 1.905 177.746 176.300 -0.766 0.000 0.980 288 D CA 1.078 54.826 54.000 -0.420 0.000 0.842 288 D CB 0.038 40.652 40.800 -0.310 0.000 0.948 288 D HN 0.398 nan 8.370 nan 0.000 0.472 289 E N 0.209 120.031 120.200 -0.629 0.000 2.209 289 E HA -0.138 4.184 4.350 -0.047 0.000 0.196 289 E C 1.592 177.817 176.600 -0.626 0.000 0.993 289 E CA 0.668 56.674 56.400 -0.657 0.000 0.819 289 E CB -0.100 29.495 29.700 -0.175 0.000 0.745 289 E HN 0.508 nan 8.360 nan 0.000 0.477 290 I N -2.519 117.639 120.570 -0.687 0.000 3.816 290 I HA 0.325 4.467 4.170 -0.047 0.000 0.334 290 I C -0.047 175.845 176.117 -0.375 0.000 1.551 290 I CA -0.613 60.316 61.300 -0.618 0.000 1.153 290 I CB 0.147 37.488 38.000 -1.098 0.000 1.197 290 I HN -0.158 nan 8.210 nan 0.000 0.439 291 N N 2.306 120.793 118.700 -0.356 0.000 2.727 291 N HA -0.202 4.510 4.740 -0.047 0.000 0.249 291 N C -0.595 174.806 175.510 -0.182 0.000 1.048 291 N CA 0.957 53.883 53.050 -0.208 0.000 0.714 291 N CB -0.412 38.059 38.487 -0.026 0.000 0.959 291 N HN 0.655 nan 8.380 nan 0.000 0.544 292 Q N -0.173 119.456 119.800 -0.286 0.000 2.351 292 Q HA 0.477 4.789 4.340 -0.047 0.000 0.273 292 Q C 0.100 175.950 176.000 -0.250 0.000 1.077 292 Q CA -0.768 54.853 55.803 -0.303 0.000 0.843 292 Q CB 1.394 29.927 28.738 -0.342 0.000 1.367 292 Q HN 0.297 nan 8.270 nan 0.000 0.449 293 L N 2.196 123.276 121.223 -0.238 0.000 2.305 293 L HA 0.186 4.498 4.340 -0.047 0.000 0.281 293 L C 0.507 177.150 176.870 -0.379 0.000 1.085 293 L CA -0.548 54.116 54.840 -0.293 0.000 0.813 293 L CB 0.425 42.350 42.059 -0.223 0.000 1.157 293 L HN 0.514 nan 8.230 nan 0.000 0.436 294 L N 4.369 125.206 121.223 -0.643 0.000 3.781 294 L HA -0.267 4.045 4.340 -0.047 0.000 0.426 294 L C 1.241 177.732 176.870 -0.632 0.000 1.197 294 L CA 1.219 55.472 54.840 -0.979 0.000 0.907 294 L CB -2.493 39.262 42.059 -0.506 0.000 1.812 294 L HN 1.187 nan 8.230 nan 0.000 0.956 295 G N -1.701 106.840 108.800 -0.431 0.000 2.148 295 G HA2 -0.287 3.645 3.960 -0.047 0.000 0.254 295 G HA3 -0.287 3.645 3.960 -0.047 0.000 0.254 295 G C 0.294 175.135 174.900 -0.098 0.000 0.981 295 G CA 0.259 45.301 45.100 -0.096 0.000 0.670 295 G HN 0.401 nan 8.290 nan 0.000 0.528 296 V N 1.647 121.474 119.914 -0.145 0.000 2.509 296 V HA 0.782 4.874 4.120 -0.047 0.000 0.284 296 V C 0.702 176.745 176.094 -0.085 0.000 1.047 296 V CA 0.204 62.447 62.300 -0.095 0.000 0.952 296 V CB 1.281 33.045 31.823 -0.098 0.000 0.988 296 V HN 0.787 nan 8.190 nan 0.000 0.469 297 R N 2.800 123.273 120.500 -0.045 0.000 2.764 297 R HA 0.718 5.030 4.340 -0.047 0.000 0.270 297 R C 0.033 176.343 176.300 0.018 0.000 1.014 297 R CA -0.718 55.374 56.100 -0.014 0.000 0.904 297 R CB 1.449 31.747 30.300 -0.002 0.000 1.236 297 R HN 0.740 nan 8.270 nan 0.000 0.466 298 G N -0.248 108.578 108.800 0.043 0.000 2.664 298 G HA2 0.292 4.224 3.960 -0.047 0.000 0.242 298 G HA3 0.292 4.224 3.960 -0.047 0.000 0.242 298 G C 0.882 175.811 174.900 0.048 0.000 1.225 298 G CA -0.142 44.981 45.100 0.038 0.000 0.849 298 G HN 0.766 nan 8.290 nan 0.000 0.581 299 A N 0.659 123.497 122.820 0.030 0.000 2.125 299 A HA -0.058 4.234 4.320 -0.047 0.000 0.219 299 A C 1.986 179.595 177.584 0.042 0.000 1.156 299 A CA 1.303 53.358 52.037 0.030 0.000 0.671 299 A CB -0.148 18.860 19.000 0.013 0.000 0.794 299 A HN 0.542 nan 8.150 nan 0.000 0.459 300 N N -0.046 118.683 118.700 0.048 0.000 2.336 300 N HA 0.206 4.918 4.740 -0.047 0.000 0.189 300 N C 0.407 175.966 175.510 0.082 0.000 1.113 300 N CA 0.725 53.804 53.050 0.049 0.000 0.858 300 N CB 0.004 38.511 38.487 0.033 0.000 0.970 300 N HN 0.429 nan 8.380 nan 0.000 0.471 301 A N 0.862 123.766 122.820 0.139 0.000 2.354 301 A HA 0.327 4.619 4.320 -0.047 0.000 0.269 301 A C 0.293 178.046 177.584 0.281 0.000 1.109 301 A CA -0.359 51.834 52.037 0.260 0.000 0.800 301 A CB 0.607 19.854 19.000 0.410 0.000 1.045 301 A HN 0.072 nan 8.150 nan 0.000 0.489 302 E N 0.597 120.987 120.200 0.317 0.000 2.392 302 E HA 0.210 4.532 4.350 -0.047 0.000 0.256 302 E C -0.369 176.514 176.600 0.472 0.000 1.145 302 E CA -0.059 56.516 56.400 0.292 0.000 0.929 302 E CB 0.490 30.243 29.700 0.089 0.000 0.998 302 E HN 0.590 nan 8.360 nan 0.000 0.442 303 D N 1.772 122.331 120.400 0.265 0.000 2.336 303 D HA 0.049 4.661 4.640 -0.047 0.000 0.249 303 D C -1.703 174.706 176.300 0.182 0.000 1.213 303 D CA -2.129 51.975 54.000 0.174 0.000 0.870 303 D CB 0.907 41.764 40.800 0.095 0.000 1.076 303 D HN 0.103 nan 8.370 nan 0.000 0.483 304 P HA -0.128 nan 4.420 nan 0.000 0.219 304 P C 1.503 178.790 177.300 -0.022 0.000 1.150 304 P CA 0.358 63.339 63.100 -0.197 0.000 0.814 304 P CB 0.495 31.800 31.700 -0.659 0.000 0.787 305 V N 1.039 120.955 119.914 0.003 0.000 2.307 305 V HA -0.193 3.899 4.120 -0.047 0.000 0.245 305 V C 2.887 179.022 176.094 0.068 0.000 1.045 305 V CA 2.183 64.509 62.300 0.043 0.000 1.024 305 V CB -1.689 30.151 31.823 0.029 0.000 0.651 305 V HN 0.099 nan 8.190 nan 0.000 0.449 306 A N -0.124 122.732 122.820 0.061 0.000 1.902 306 A HA -0.151 4.141 4.320 -0.047 0.000 0.217 306 A C 2.401 180.030 177.584 0.075 0.000 1.181 306 A CA 2.020 54.096 52.037 0.065 0.000 0.623 306 A CB -0.706 18.325 19.000 0.052 0.000 0.818 306 A HN 0.321 nan 8.150 nan 0.000 0.443 307 V N 0.302 120.248 119.914 0.053 0.000 2.287 307 V HA -0.299 3.793 4.120 -0.047 0.000 0.248 307 V C 2.431 178.538 176.094 0.023 0.000 1.053 307 V CA 2.214 64.491 62.300 -0.037 0.000 1.027 307 V CB -0.696 31.031 31.823 -0.160 0.000 0.646 307 V HN 0.582 nan 8.190 nan 0.000 0.447 308 I N -0.534 120.131 120.570 0.158 0.000 2.252 308 I HA -0.219 3.923 4.170 -0.047 0.000 0.245 308 I C 2.746 179.001 176.117 0.229 0.000 1.102 308 I CA 1.565 63.043 61.300 0.296 0.000 1.385 308 I CB -0.457 37.730 38.000 0.312 0.000 1.064 308 I HN 0.228 nan 8.210 nan 0.000 0.414 309 R N 0.735 121.342 120.500 0.178 0.000 2.081 309 R HA -0.164 4.148 4.340 -0.047 0.000 0.235 309 R C 2.215 178.659 176.300 0.241 0.000 1.131 309 R CA 2.112 58.333 56.100 0.201 0.000 0.960 309 R CB -0.327 30.091 30.300 0.197 0.000 0.856 309 R HN 0.244 nan 8.270 nan 0.000 0.436 310 T N -0.251 114.438 114.554 0.225 0.000 2.788 310 T HA -0.166 4.156 4.350 -0.047 0.000 0.268 310 T C 1.465 176.218 174.700 0.089 0.000 1.044 310 T CA 1.718 63.932 62.100 0.191 0.000 1.139 310 T CB -0.414 68.538 68.868 0.139 0.000 0.867 310 T HN 0.467 nan 8.240 nan 0.000 0.454 311 H N 1.406 120.484 119.070 0.013 0.000 2.389 311 H HA 0.219 4.745 4.556 -0.050 0.000 0.299 311 H C 2.211 177.522 175.328 -0.028 0.000 1.081 311 H CA 1.268 57.318 56.048 0.003 0.000 1.345 311 H CB -0.538 29.329 29.762 0.176 0.000 1.393 311 H HN 0.293 nan 8.280 nan 0.000 0.520 312 A N 0.266 123.047 122.820 -0.065 0.000 1.933 312 A HA -0.238 4.054 4.320 -0.047 0.000 0.218 312 A C 2.339 179.779 177.584 -0.240 0.000 1.175 312 A CA 1.873 53.821 52.037 -0.150 0.000 0.628 312 A CB -0.738 18.235 19.000 -0.045 0.000 0.814 312 A HN 0.629 nan 8.150 nan 0.000 0.444 313 N N -0.344 118.165 118.700 -0.318 0.000 2.142 313 N HA -0.179 4.533 4.740 -0.047 0.000 0.186 313 N C 1.880 177.220 175.510 -0.282 0.000 1.023 313 N CA 1.628 54.392 53.050 -0.476 0.000 0.852 313 N CB -0.300 37.642 38.487 -0.908 0.000 0.998 313 N HN 0.514 nan 8.380 nan 0.000 0.424 314 R N 0.088 120.459 120.500 -0.216 0.000 2.096 314 R HA -0.024 4.288 4.340 -0.047 0.000 0.235 314 R C 1.942 178.139 176.300 -0.171 0.000 1.127 314 R CA 1.051 57.062 56.100 -0.149 0.000 0.968 314 R CB -0.250 29.990 30.300 -0.101 0.000 0.861 314 R HN 0.291 nan 8.270 nan 0.000 0.440 315 L N 0.723 121.776 121.223 -0.283 0.000 2.056 315 L HA -0.165 4.147 4.340 -0.047 0.000 0.207 315 L C 2.742 179.558 176.870 -0.090 0.000 1.078 315 L CA 1.638 56.367 54.840 -0.186 0.000 0.749 315 L CB -0.513 41.405 42.059 -0.234 0.000 0.901 315 L HN 0.274 nan 8.230 nan 0.000 0.433 316 K N 0.796 121.118 120.400 -0.129 0.000 2.009 316 K HA -0.191 4.101 4.320 -0.047 0.000 0.210 316 K C 2.116 178.672 176.600 -0.074 0.000 1.049 316 K CA 1.447 57.670 56.287 -0.107 0.000 0.929 316 K CB -0.123 32.289 32.500 -0.147 0.000 0.714 316 K HN 0.228 nan 8.250 nan 0.000 0.440 317 L N 0.278 121.455 121.223 -0.077 0.000 2.201 317 L HA -0.096 4.217 4.340 -0.047 0.000 0.212 317 L C 2.411 179.281 176.870 -0.001 0.000 1.105 317 L CA 0.913 55.729 54.840 -0.039 0.000 0.775 317 L CB -0.404 41.632 42.059 -0.037 0.000 0.913 317 L HN 0.275 nan 8.230 nan 0.000 0.440 318 A N -0.419 122.411 122.820 0.018 0.000 2.167 318 A HA 0.251 4.543 4.320 -0.047 0.000 0.214 318 A C 1.799 179.419 177.584 0.060 0.000 1.151 318 A CA 0.925 53.002 52.037 0.066 0.000 0.735 318 A CB -0.300 18.780 19.000 0.133 0.000 0.802 318 A HN 0.528 nan 8.150 nan 0.000 0.467 319 G N -1.738 107.081 108.800 0.031 0.000 2.163 319 G HA2 -0.109 3.823 3.960 -0.047 0.000 0.213 319 G HA3 -0.109 3.823 3.960 -0.047 0.000 0.213 319 G C 0.338 175.267 174.900 0.048 0.000 0.991 319 G CA 0.482 45.599 45.100 0.028 0.000 0.653 319 G HN 1.586 nan 8.290 nan 0.000 0.518 320 V N 0.000 119.960 119.914 0.076 0.000 2.409 320 V HA 0.000 4.092 4.120 -0.047 0.000 0.244 320 V CA 0.000 62.404 62.300 0.173 0.000 1.235 320 V CB 0.000 31.985 31.823 0.270 0.000 1.184 320 V HN 0.000 nan 8.190 nan 0.000 0.556