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 1oil_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 0.000 177.610 177.584 0.043 0.000 1.274 1 A CA 0.000 52.049 52.037 0.020 0.000 0.836 1 A CB 0.000 19.001 19.000 0.001 0.000 0.831 2 D N 0.754 121.175 120.400 0.035 0.000 2.340 2 D HA -0.008 4.634 4.640 0.002 0.000 0.220 2 D C 1.467 177.797 176.300 0.050 0.000 1.039 2 D CA 1.100 55.122 54.000 0.036 0.000 0.866 2 D CB 0.357 41.165 40.800 0.014 0.000 0.913 2 D HN 0.621 nan 8.370 nan 0.000 0.523 3 N N -0.399 118.340 118.700 0.066 0.000 2.204 3 N HA -0.098 4.643 4.740 0.002 0.000 0.219 3 N C 1.105 176.661 175.510 0.075 0.000 1.151 3 N CA -0.309 52.770 53.050 0.049 0.000 0.867 3 N CB -0.487 38.013 38.487 0.021 0.000 1.043 3 N HN 0.172 nan 8.380 nan 0.000 0.516 4 Y N 1.877 122.167 120.300 -0.017 0.000 2.151 4 Y HA -0.056 4.495 4.550 0.002 0.000 0.284 4 Y C 1.985 177.874 175.900 -0.018 0.000 1.166 4 Y CA 2.351 60.442 58.100 -0.015 0.000 1.163 4 Y CB -0.202 38.252 38.460 -0.011 0.000 0.974 4 Y HN 0.229 nan 8.280 nan 0.000 0.511 5 A N -0.343 122.499 122.820 0.037 0.000 2.460 5 A HA 0.589 4.911 4.320 0.002 0.000 0.258 5 A C 1.071 178.620 177.584 -0.058 0.000 1.300 5 A CA 0.228 52.228 52.037 -0.061 0.000 0.913 5 A CB -0.962 18.065 19.000 0.046 0.000 1.031 5 A HN 0.405 nan 8.150 nan 0.000 0.512 6 A N 1.799 124.589 122.820 -0.051 0.000 2.981 6 A HA 0.460 4.781 4.320 0.002 0.000 0.280 6 A C 0.979 178.520 177.584 -0.072 0.000 1.743 6 A CA 0.335 52.344 52.037 -0.047 0.000 1.430 6 A CB -1.474 17.508 19.000 -0.030 0.000 1.085 6 A HN 0.591 nan 8.150 nan 0.000 0.597 7 T N -1.412 113.099 114.554 -0.072 0.000 2.856 7 T HA 0.193 4.544 4.350 0.002 0.000 0.306 7 T C 1.225 175.857 174.700 -0.112 0.000 1.062 7 T CA -0.175 61.875 62.100 -0.084 0.000 1.083 7 T CB 1.011 69.849 68.868 -0.049 0.000 0.984 7 T HN 0.636 nan 8.240 nan 0.000 0.542 8 R N 0.465 120.846 120.500 -0.198 0.000 2.081 8 R HA -0.053 4.289 4.340 0.002 0.000 0.235 8 R C -0.215 175.832 176.300 -0.421 0.000 1.131 8 R CA 1.011 56.890 56.100 -0.369 0.000 0.960 8 R CB -0.179 29.772 30.300 -0.582 0.000 0.856 8 R HN 0.718 nan 8.270 nan 0.000 0.436 9 Y N 1.311 121.612 120.300 0.001 0.000 2.361 9 Y HA 0.374 4.925 4.550 0.002 0.000 0.332 9 Y C -1.949 173.961 175.900 0.015 0.000 1.101 9 Y CA -3.624 54.480 58.100 0.006 0.000 1.137 9 Y CB 0.837 39.300 38.460 0.005 0.000 1.207 9 Y HN 0.128 nan 8.280 nan 0.000 0.463 10 P HA 0.052 nan 4.420 nan 0.000 0.267 10 P C -0.455 176.932 177.300 0.146 0.000 1.200 10 P CA 0.414 63.617 63.100 0.172 0.000 0.772 10 P CB 1.057 32.889 31.700 0.219 0.000 0.855 11 I N 3.340 123.981 120.570 0.118 0.000 2.331 11 I HA 0.336 4.508 4.170 0.002 0.000 0.292 11 I C 0.651 176.820 176.117 0.085 0.000 0.998 11 I CA -0.628 60.711 61.300 0.066 0.000 1.267 11 I CB 0.735 38.738 38.000 0.005 0.000 1.386 11 I HN 0.134 nan 8.210 nan 0.000 0.476 12 I N 7.118 127.720 120.570 0.053 0.000 2.382 12 I HA 0.322 4.494 4.170 0.002 0.000 0.286 12 I C -0.320 175.754 176.117 -0.071 0.000 1.002 12 I CA -0.562 60.780 61.300 0.070 0.000 1.135 12 I CB 1.489 39.560 38.000 0.118 0.000 1.288 12 I HN 0.335 nan 8.210 nan 0.000 0.448 13 L N 7.070 128.169 121.223 -0.206 0.000 2.305 13 L HA 0.446 4.788 4.340 0.002 0.000 0.281 13 L C -0.488 176.273 176.870 -0.181 0.000 1.085 13 L CA -0.679 53.844 54.840 -0.528 0.000 0.813 13 L CB 1.272 42.634 42.059 -1.160 0.000 1.157 13 L HN 0.284 nan 8.230 nan 0.000 0.436 14 V N 2.869 122.796 119.914 0.023 0.000 2.407 14 V HA 0.249 4.371 4.120 0.002 0.000 0.291 14 V C 0.170 176.397 176.094 0.222 0.000 1.018 14 V CA -0.822 61.506 62.300 0.047 0.000 0.842 14 V CB 1.061 32.862 31.823 -0.035 0.000 0.996 14 V HN 0.738 nan 8.190 nan 0.000 0.426 15 H N 2.912 121.990 119.070 0.013 0.000 2.603 15 H HA 0.622 5.179 4.556 0.002 0.000 0.370 15 H C 0.441 175.580 175.328 -0.316 0.000 1.225 15 H CA 0.023 55.757 56.048 -0.523 0.000 1.410 15 H CB 1.635 30.599 29.762 -1.331 0.000 1.495 15 H HN 0.628 nan 8.280 nan 0.000 0.602 16 G N 0.458 109.234 108.800 -0.039 0.000 2.695 16 G HA2 0.306 4.268 3.960 0.002 0.000 0.213 16 G HA3 0.306 4.268 3.960 0.002 0.000 0.213 16 G C -0.391 174.546 174.900 0.062 0.000 1.406 16 G CA -0.903 44.207 45.100 0.018 0.000 1.049 16 G HN 0.592 nan 8.290 nan 0.000 0.573 17 L N 0.428 121.654 121.223 0.004 0.000 2.483 17 L HA 0.286 4.627 4.340 0.002 0.000 0.276 17 L C 1.843 178.646 176.870 -0.112 0.000 1.213 17 L CA 2.059 56.832 54.840 -0.113 0.000 0.843 17 L CB 0.526 42.550 42.059 -0.058 0.000 1.107 17 L HN 1.363 nan 8.230 nan 0.000 0.487 18 T N -0.070 114.168 114.554 -0.526 0.000 8.985 18 T HA -0.198 4.154 4.350 0.002 0.000 0.339 18 T C 0.751 175.432 174.700 -0.033 0.000 1.929 18 T CA 0.882 62.773 62.100 -0.350 0.000 2.929 18 T CB -2.601 66.423 68.868 0.260 0.000 2.454 18 T HN 1.351 nan 8.240 nan 0.000 1.140 19 G N 0.087 108.819 108.800 -0.113 0.000 2.683 19 G HA2 0.509 4.470 3.960 0.002 0.000 0.260 19 G HA3 0.509 4.470 3.960 0.002 0.000 0.260 19 G C -0.061 174.174 174.900 -1.107 0.000 1.238 19 G CA 0.597 45.387 45.100 -0.516 0.000 0.934 19 G HN 1.480 nan 8.290 nan 0.000 0.534 20 T N -2.580 111.078 114.554 -1.492 0.000 2.663 20 T HA 0.273 4.625 4.350 0.002 0.000 0.305 20 T C 0.356 174.620 174.700 -0.726 0.000 1.660 20 T CA 0.555 62.056 62.100 -0.999 0.000 0.976 20 T CB 0.944 69.458 68.868 -0.589 0.000 1.705 20 T HN 0.520 nan 8.240 nan 0.000 0.494 21 D N 0.771 120.975 120.400 -0.326 0.000 2.149 21 D HA 0.113 4.754 4.640 0.002 0.000 0.201 21 D C 0.314 176.552 176.300 -0.104 0.000 0.972 21 D CA 1.090 55.020 54.000 -0.117 0.000 0.835 21 D CB 0.084 40.857 40.800 -0.045 0.000 0.966 21 D HN 0.487 nan 8.370 nan 0.000 0.476 22 K N -0.463 119.834 120.400 -0.171 0.000 2.613 22 K HA 0.202 4.524 4.320 0.002 0.000 0.248 22 K C -1.437 175.087 176.600 -0.126 0.000 0.959 22 K CA -0.691 55.545 56.287 -0.086 0.000 0.855 22 K CB 1.560 34.055 32.500 -0.009 0.000 1.143 22 K HN -0.130 nan 8.250 nan 0.000 0.437 23 Y N 1.607 121.908 120.300 0.002 0.000 2.729 23 Y HA -0.063 4.489 4.550 0.002 0.000 0.331 23 Y C 1.278 177.157 175.900 -0.035 0.000 1.208 23 Y CA 1.255 59.337 58.100 -0.030 0.000 1.521 23 Y CB 0.482 38.937 38.460 -0.008 0.000 1.233 23 Y HN 0.888 nan 8.280 nan 0.000 0.539 24 A N 2.975 125.844 122.820 0.082 0.000 2.816 24 A HA -0.174 4.148 4.320 0.002 0.000 0.270 24 A C 1.755 179.351 177.584 0.019 0.000 1.413 24 A CA 1.312 53.364 52.037 0.025 0.000 0.866 24 A CB -2.082 16.940 19.000 0.036 0.000 1.032 24 A HN 2.154 nan 8.150 nan 0.000 0.642 25 G N -4.349 104.455 108.800 0.007 0.000 2.168 25 G HA2 -0.145 3.816 3.960 0.002 0.000 0.257 25 G HA3 -0.145 3.816 3.960 0.002 0.000 0.257 25 G C 0.910 175.829 174.900 0.030 0.000 0.997 25 G CA 1.231 46.334 45.100 0.004 0.000 0.708 25 G HN 1.659 nan 8.290 nan 0.000 0.520 26 V N -1.013 118.937 119.914 0.060 0.000 3.054 26 V HA 0.429 4.550 4.120 0.002 0.000 0.227 26 V C 0.978 177.139 176.094 0.112 0.000 1.252 26 V CA 0.903 63.247 62.300 0.073 0.000 1.279 26 V CB 0.102 31.964 31.823 0.064 0.000 1.118 26 V HN 0.364 nan 8.190 nan 0.000 0.504 27 L N 2.164 123.485 121.223 0.163 0.000 2.278 27 L HA 0.397 4.739 4.340 0.002 0.000 0.287 27 L C 0.206 177.243 176.870 0.278 0.000 1.072 27 L CA 0.024 54.997 54.840 0.222 0.000 0.819 27 L CB 0.315 42.492 42.059 0.196 0.000 1.176 27 L HN 0.314 nan 8.230 nan 0.000 0.435 28 E N 3.907 124.262 120.200 0.258 0.000 2.376 28 E HA -0.101 4.250 4.350 0.002 0.000 0.266 28 E C -0.091 176.693 176.600 0.307 0.000 1.009 28 E CA 0.331 56.874 56.400 0.239 0.000 0.902 28 E CB 0.593 30.405 29.700 0.187 0.000 0.972 28 E HN 0.682 nan 8.360 nan 0.000 0.439 29 Y N 3.433 123.787 120.300 0.090 0.000 2.114 29 Y HA -0.177 4.374 4.550 0.002 0.000 0.284 29 Y C 0.292 176.137 175.900 -0.093 0.000 1.143 29 Y CA 1.331 59.435 58.100 0.006 0.000 1.135 29 Y CB 0.195 38.529 38.460 -0.210 0.000 0.980 29 Y HN 0.550 nan 8.280 nan 0.000 0.499 30 W N 0.975 122.447 121.300 0.286 0.000 2.072 30 W HA 0.158 4.819 4.660 0.002 0.000 0.413 30 W C -0.734 175.837 176.519 0.087 0.000 0.865 30 W CA -0.823 56.607 57.345 0.142 0.000 1.579 30 W CB -1.060 28.487 29.460 0.144 0.000 1.720 30 W HN -0.009 nan 8.180 nan 0.000 0.301 31 Y N 2.489 122.815 120.300 0.044 0.000 2.745 31 Y HA 0.191 4.743 4.550 0.002 0.000 0.335 31 Y C 1.552 177.478 175.900 0.043 0.000 1.212 31 Y CA 1.526 59.643 58.100 0.027 0.000 1.535 31 Y CB 0.300 38.732 38.460 -0.046 0.000 1.220 31 Y HN 0.720 nan 8.280 nan 0.000 0.531 32 G N 4.902 113.451 108.800 -0.418 0.000 2.196 32 G HA2 -0.378 3.583 3.960 0.002 0.000 0.268 32 G HA3 -0.378 3.583 3.960 0.002 0.000 0.268 32 G C 1.071 175.918 174.900 -0.088 0.000 0.975 32 G CA 0.802 45.715 45.100 -0.312 0.000 0.648 32 G HN 0.730 nan 8.290 nan 0.000 0.538 33 I N 0.032 120.614 120.570 0.019 0.000 2.286 33 I HA -0.130 4.042 4.170 0.002 0.000 0.245 33 I C 2.673 178.798 176.117 0.015 0.000 1.104 33 I CA 1.883 63.221 61.300 0.063 0.000 1.397 33 I CB -0.288 37.823 38.000 0.185 0.000 1.072 33 I HN 0.419 nan 8.210 nan 0.000 0.417 34 Q N 1.063 120.865 119.800 0.003 0.000 2.084 34 Q HA -0.271 4.071 4.340 0.002 0.000 0.202 34 Q C 2.180 178.150 176.000 -0.049 0.000 0.978 34 Q CA 1.731 57.509 55.803 -0.041 0.000 0.844 34 Q CB -0.013 28.700 28.738 -0.042 0.000 0.898 34 Q HN 0.459 nan 8.270 nan 0.000 0.426 35 E N 0.024 120.194 120.200 -0.050 0.000 2.072 35 E HA -0.226 4.125 4.350 0.002 0.000 0.191 35 E C 1.449 178.027 176.600 -0.037 0.000 0.985 35 E CA 1.431 57.800 56.400 -0.052 0.000 0.801 35 E CB -0.023 29.639 29.700 -0.063 0.000 0.750 35 E HN 0.426 nan 8.360 nan 0.000 0.452 36 D N -0.001 120.382 120.400 -0.029 0.000 2.097 36 D HA -0.157 4.484 4.640 0.002 0.000 0.195 36 D C 2.150 178.454 176.300 0.007 0.000 0.989 36 D CA 1.115 55.109 54.000 -0.010 0.000 0.827 36 D CB -0.040 40.761 40.800 0.002 0.000 0.966 36 D HN 0.159 nan 8.370 nan 0.000 0.456 37 L N -0.024 121.201 121.223 0.004 0.000 2.046 37 L HA -0.170 4.171 4.340 0.002 0.000 0.208 37 L C 2.603 179.470 176.870 -0.005 0.000 1.077 37 L CA 1.096 55.942 54.840 0.010 0.000 0.747 37 L CB -0.489 41.562 42.059 -0.012 0.000 0.896 37 L HN 0.208 nan 8.230 nan 0.000 0.432 38 Q N -0.132 119.651 119.800 -0.029 0.000 2.167 38 Q HA -0.237 4.104 4.340 0.002 0.000 0.202 38 Q C 2.143 178.131 176.000 -0.021 0.000 0.970 38 Q CA 1.477 57.258 55.803 -0.038 0.000 0.855 38 Q CB -0.092 28.609 28.738 -0.061 0.000 0.911 38 Q HN 0.659 nan 8.270 nan 0.000 0.438 39 Q N -0.072 119.720 119.800 -0.014 0.000 2.435 39 Q HA -0.026 4.315 4.340 0.002 0.000 0.207 39 Q C 1.068 177.072 176.000 0.007 0.000 0.956 39 Q CA 0.527 56.325 55.803 -0.009 0.000 0.917 39 Q CB 0.252 28.981 28.738 -0.015 0.000 0.997 39 Q HN 0.048 nan 8.270 nan 0.000 0.497 40 R N 0.034 120.551 120.500 0.028 0.000 2.427 40 R HA 0.213 4.555 4.340 0.002 0.000 0.262 40 R C 0.763 177.103 176.300 0.067 0.000 0.943 40 R CA 0.514 56.655 56.100 0.069 0.000 1.081 40 R CB 0.708 31.091 30.300 0.139 0.000 1.166 40 R HN 0.534 nan 8.270 nan 0.000 0.534 41 G N 0.003 108.819 108.800 0.026 0.000 2.176 41 G HA2 -0.270 3.691 3.960 0.002 0.000 0.232 41 G HA3 -0.270 3.691 3.960 0.002 0.000 0.232 41 G C 0.315 175.211 174.900 -0.007 0.000 0.986 41 G CA 0.046 45.152 45.100 0.010 0.000 0.643 41 G HN 0.558 nan 8.290 nan 0.000 0.522 42 A N -0.024 122.789 122.820 -0.011 0.000 2.351 42 A HA 0.720 5.042 4.320 0.002 0.000 0.257 42 A C 0.525 178.082 177.584 -0.046 0.000 1.087 42 A CA 0.901 52.922 52.037 -0.026 0.000 0.798 42 A CB 0.584 19.569 19.000 -0.024 0.000 1.033 42 A HN 0.702 nan 8.150 nan 0.000 0.488 43 T N 1.926 116.458 114.554 -0.036 0.000 2.801 43 T HA 0.507 4.858 4.350 0.002 0.000 0.306 43 T C -0.506 174.149 174.700 -0.075 0.000 1.020 43 T CA -0.154 61.911 62.100 -0.057 0.000 0.948 43 T CB 0.220 69.106 68.868 0.031 0.000 0.962 43 T HN 0.464 nan 8.240 nan 0.000 0.465 44 V N 4.354 124.128 119.914 -0.232 0.000 2.604 44 V HA 0.599 4.720 4.120 0.002 0.000 0.305 44 V C -1.199 174.624 176.094 -0.451 0.000 1.043 44 V CA -1.086 61.086 62.300 -0.213 0.000 0.888 44 V CB 1.359 33.086 31.823 -0.161 0.000 0.995 44 V HN 0.748 nan 8.190 nan 0.000 0.429 45 Y N 1.742 122.041 120.300 -0.003 0.000 2.499 45 Y HA 0.692 5.243 4.550 0.002 0.000 0.347 45 Y C -0.199 175.730 175.900 0.048 0.000 0.987 45 Y CA -1.067 57.075 58.100 0.071 0.000 1.044 45 Y CB 2.410 40.955 38.460 0.142 0.000 1.245 45 Y HN 0.362 nan 8.280 nan 0.000 0.461 46 V N 3.099 123.124 119.914 0.184 0.000 2.313 46 V HA 0.613 4.734 4.120 0.002 0.000 0.278 46 V C 0.197 176.265 176.094 -0.044 0.000 1.017 46 V CA -1.094 61.234 62.300 0.047 0.000 0.823 46 V CB 0.738 32.593 31.823 0.053 0.000 1.010 46 V HN 0.928 nan 8.190 nan 0.000 0.443 47 A N 4.118 126.842 122.820 -0.161 0.000 2.483 47 A HA 0.364 4.686 4.320 0.002 0.000 0.238 47 A C 0.353 177.769 177.584 -0.279 0.000 1.070 47 A CA 0.135 51.838 52.037 -0.557 0.000 0.770 47 A CB -0.048 18.717 19.000 -0.392 0.000 1.008 47 A HN 0.874 nan 8.150 nan 0.000 0.497 48 N N 1.493 119.983 118.700 -0.350 0.000 2.626 48 N HA 0.521 5.262 4.740 0.002 0.000 0.249 48 N C -0.975 174.496 175.510 -0.064 0.000 1.021 48 N CA -0.252 52.736 53.050 -0.104 0.000 0.886 48 N CB 0.020 38.418 38.487 -0.148 0.000 1.149 48 N HN 0.554 nan 8.380 nan 0.000 0.517 49 L N 0.059 121.360 121.223 0.129 0.000 2.267 49 L HA 0.608 4.949 4.340 0.002 0.000 0.264 49 L C 0.588 177.494 176.870 0.062 0.000 1.021 49 L CA -1.348 53.483 54.840 -0.016 0.000 0.861 49 L CB 0.912 42.858 42.059 -0.189 0.000 1.443 49 L HN 0.198 nan 8.230 nan 0.000 0.475 50 S N 0.293 115.994 115.700 0.000 0.000 2.537 50 S HA 0.070 4.541 4.470 0.002 0.000 0.286 50 S C 1.013 175.617 174.600 0.007 0.000 1.299 50 S CA 0.126 58.334 58.200 0.012 0.000 1.067 50 S CB 1.148 64.353 63.200 0.009 0.000 0.864 50 S HN 0.842 nan 8.310 nan 0.000 0.494 51 G N 1.815 110.583 108.800 -0.053 0.000 2.511 51 G HA2 0.090 4.052 3.960 0.002 0.000 0.217 51 G HA3 0.090 4.052 3.960 0.002 0.000 0.217 51 G C -0.042 174.442 174.900 -0.693 0.000 1.133 51 G CA 0.298 45.203 45.100 -0.324 0.000 0.792 51 G HN 0.577 nan 8.290 nan 0.000 0.539 52 F N 0.093 120.077 119.950 0.057 0.000 2.659 52 F HA 0.615 5.143 4.527 0.003 0.000 0.342 52 F C -0.152 175.657 175.800 0.015 0.000 1.168 52 F CA -0.789 57.240 58.000 0.048 0.000 1.003 52 F CB 1.882 40.924 39.000 0.070 0.000 1.267 52 F HN -0.178 nan 8.300 nan 0.000 0.463 53 Q N 0.827 120.682 119.800 0.091 0.000 2.848 53 Q HA 0.270 4.612 4.340 0.002 0.000 0.288 53 Q C -0.852 175.135 176.000 -0.022 0.000 0.907 53 Q CA -0.594 55.230 55.803 0.035 0.000 0.792 53 Q CB 2.475 31.213 28.738 -0.000 0.000 1.534 53 Q HN 0.642 nan 8.270 nan 0.000 0.419 54 S N -0.470 115.209 115.700 -0.034 0.000 2.645 54 S HA 0.339 4.811 4.470 0.002 0.000 0.266 54 S C 0.344 174.866 174.600 -0.131 0.000 1.258 54 S CA -0.212 57.946 58.200 -0.069 0.000 0.990 54 S CB 0.714 63.897 63.200 -0.029 0.000 0.967 54 S HN 0.526 nan 8.310 nan 0.000 0.556 55 D N 0.816 121.104 120.400 -0.186 0.000 2.216 55 D HA 0.029 4.670 4.640 0.002 0.000 0.208 55 D C 0.260 176.347 176.300 -0.354 0.000 0.960 55 D CA 0.896 54.737 54.000 -0.266 0.000 0.861 55 D CB -0.154 40.462 40.800 -0.307 0.000 0.985 55 D HN 0.793 nan 8.370 nan 0.000 0.493 56 D N -0.341 119.977 120.400 -0.137 0.000 2.478 56 D HA 0.448 5.089 4.640 0.002 0.000 0.263 56 D C 0.764 177.056 176.300 -0.014 0.000 1.153 56 D CA -0.573 53.394 54.000 -0.056 0.000 1.038 56 D CB 1.002 41.997 40.800 0.325 0.000 1.120 56 D HN 0.148 nan 8.370 nan 0.000 0.564 57 G N -0.725 108.126 108.800 0.084 0.000 2.675 57 G HA2 -0.063 3.899 3.960 0.002 0.000 0.686 57 G HA3 -0.063 3.899 3.960 0.002 0.000 0.686 57 G C -1.803 173.113 174.900 0.028 0.000 1.215 57 G CA -0.391 44.748 45.100 0.064 0.000 0.777 57 G HN 0.485 nan 8.290 nan 0.000 0.638 58 P HA -0.116 nan 4.420 nan 0.000 0.218 58 P C 1.010 178.312 177.300 0.003 0.000 1.148 58 P CA 1.416 64.536 63.100 0.033 0.000 0.822 58 P CB 0.076 31.798 31.700 0.037 0.000 0.784 59 N N -0.488 118.208 118.700 -0.006 0.000 2.280 59 N HA 0.094 4.836 4.740 0.002 0.000 0.192 59 N C 1.253 176.735 175.510 -0.046 0.000 1.109 59 N CA 0.274 53.314 53.050 -0.017 0.000 0.855 59 N CB -0.211 38.275 38.487 -0.002 0.000 0.974 59 N HN 0.147 nan 8.380 nan 0.000 0.482 60 G N 0.222 108.973 108.800 -0.082 0.000 2.684 60 G HA2 0.060 4.021 3.960 0.002 0.000 0.255 60 G HA3 0.060 4.021 3.960 0.002 0.000 0.255 60 G C 0.860 175.651 174.900 -0.183 0.000 1.219 60 G CA -0.418 44.596 45.100 -0.142 0.000 0.901 60 G HN 0.144 nan 8.290 nan 0.000 0.548 61 R N 0.055 120.430 120.500 -0.208 0.000 2.148 61 R HA -0.002 4.339 4.340 0.002 0.000 0.223 61 R C 2.698 178.836 176.300 -0.270 0.000 1.088 61 R CA 0.927 56.904 56.100 -0.206 0.000 0.985 61 R CB -0.207 29.972 30.300 -0.202 0.000 0.880 61 R HN 0.566 nan 8.270 nan 0.000 0.451 62 G N 1.396 109.911 108.800 -0.475 0.000 2.421 62 G HA2 -0.248 3.713 3.960 0.002 0.000 0.216 62 G HA3 -0.248 3.713 3.960 0.002 0.000 0.216 62 G C 1.235 175.910 174.900 -0.375 0.000 1.171 62 G CA 0.449 45.127 45.100 -0.704 0.000 0.775 62 G HN 0.166 nan 8.290 nan 0.000 0.543 63 E N 0.534 120.529 120.200 -0.341 0.000 2.150 63 E HA -0.104 4.248 4.350 0.002 0.000 0.193 63 E C 2.651 179.233 176.600 -0.032 0.000 0.985 63 E CA 0.786 57.148 56.400 -0.065 0.000 0.814 63 E CB -0.240 29.439 29.700 -0.036 0.000 0.752 63 E HN 0.600 nan 8.360 nan 0.000 0.466 64 Q N 0.057 119.812 119.800 -0.076 0.000 2.079 64 Q HA -0.118 4.223 4.340 0.002 0.000 0.200 64 Q C 2.247 178.245 176.000 -0.003 0.000 0.974 64 Q CA 0.774 56.554 55.803 -0.040 0.000 0.840 64 Q CB -0.118 28.576 28.738 -0.072 0.000 0.898 64 Q HN 0.114 nan 8.270 nan 0.000 0.430 65 L N 0.577 121.783 121.223 -0.027 0.000 2.056 65 L HA -0.147 4.195 4.340 0.002 0.000 0.207 65 L C 2.037 178.961 176.870 0.090 0.000 1.078 65 L CA 1.287 56.145 54.840 0.030 0.000 0.749 65 L CB -0.606 41.446 42.059 -0.010 0.000 0.901 65 L HN 0.223 nan 8.230 nan 0.000 0.433 66 L N -0.040 121.230 121.223 0.079 0.000 2.012 66 L HA -0.142 4.199 4.340 0.002 0.000 0.210 66 L C 2.492 179.394 176.870 0.052 0.000 1.073 66 L CA 2.194 57.082 54.840 0.080 0.000 0.748 66 L CB -1.177 40.954 42.059 0.120 0.000 0.891 66 L HN 0.284 nan 8.230 nan 0.000 0.431 67 A N -1.702 121.154 122.820 0.059 0.000 1.933 67 A HA -0.275 4.046 4.320 0.002 0.000 0.218 67 A C 2.287 179.904 177.584 0.056 0.000 1.175 67 A CA 1.771 53.835 52.037 0.046 0.000 0.628 67 A CB -1.107 17.922 19.000 0.047 0.000 0.814 67 A HN 0.643 nan 8.150 nan 0.000 0.444 68 Y N 0.257 120.532 120.300 -0.042 0.000 2.220 68 Y HA -0.101 4.451 4.550 0.002 0.000 0.291 68 Y C 2.342 178.191 175.900 -0.085 0.000 1.129 68 Y CA 1.558 59.623 58.100 -0.059 0.000 1.161 68 Y CB -0.312 38.116 38.460 -0.054 0.000 0.997 68 Y HN 0.054 nan 8.280 nan 0.000 0.522 69 V N 0.864 120.724 119.914 -0.089 0.000 2.287 69 V HA -0.360 3.761 4.120 0.002 0.000 0.248 69 V C 2.262 178.226 176.094 -0.216 0.000 1.053 69 V CA 2.426 64.619 62.300 -0.178 0.000 1.027 69 V CB -0.566 31.220 31.823 -0.062 0.000 0.646 69 V HN 0.358 nan 8.190 nan 0.000 0.447 70 K N 0.160 120.479 120.400 -0.134 0.000 2.063 70 K HA -0.195 4.126 4.320 0.002 0.000 0.208 70 K C 2.234 178.739 176.600 -0.158 0.000 1.048 70 K CA 2.000 58.218 56.287 -0.116 0.000 0.928 70 K CB -0.560 31.904 32.500 -0.060 0.000 0.713 70 K HN 0.708 nan 8.250 nan 0.000 0.442 71 T N -1.253 113.185 114.554 -0.194 0.000 2.951 71 T HA -0.043 4.309 4.350 0.002 0.000 0.268 71 T C 1.972 176.480 174.700 -0.320 0.000 1.073 71 T CA 0.791 62.768 62.100 -0.205 0.000 1.134 71 T CB -0.224 68.555 68.868 -0.148 0.000 0.884 71 T HN -0.079 nan 8.240 nan 0.000 0.479 72 V N 1.254 120.868 119.914 -0.499 0.000 2.453 72 V HA 0.038 4.160 4.120 0.002 0.000 0.247 72 V C 2.730 178.588 176.094 -0.392 0.000 1.048 72 V CA 1.274 63.190 62.300 -0.640 0.000 1.049 72 V CB -0.573 30.710 31.823 -0.900 0.000 0.672 72 V HN 0.472 nan 8.190 nan 0.000 0.457 73 L N 0.048 121.109 121.223 -0.269 0.000 2.027 73 L HA -0.092 4.249 4.340 0.002 0.000 0.206 73 L C 2.763 179.564 176.870 -0.115 0.000 1.074 73 L CA 1.531 56.276 54.840 -0.158 0.000 0.745 73 L CB -0.861 41.126 42.059 -0.120 0.000 0.898 73 L HN 0.346 nan 8.230 nan 0.000 0.433 74 A N 0.183 122.933 122.820 -0.117 0.000 1.933 74 A HA -0.168 4.153 4.320 0.002 0.000 0.218 74 A C 2.501 180.040 177.584 -0.074 0.000 1.175 74 A CA 1.796 53.785 52.037 -0.080 0.000 0.628 74 A CB -0.626 18.330 19.000 -0.074 0.000 0.814 74 A HN 0.411 nan 8.150 nan 0.000 0.444 75 A N -0.670 122.087 122.820 -0.106 0.000 1.929 75 A HA -0.020 4.302 4.320 0.002 0.000 0.216 75 A C 2.315 179.870 177.584 -0.047 0.000 1.176 75 A CA 2.297 54.288 52.037 -0.078 0.000 0.628 75 A CB -0.869 18.067 19.000 -0.107 0.000 0.816 75 A HN 0.744 nan 8.150 nan 0.000 0.444 76 T N -5.502 109.015 114.554 -0.063 0.000 3.014 76 T HA 0.418 4.770 4.350 0.002 0.000 0.250 76 T C 1.430 176.128 174.700 -0.004 0.000 1.060 76 T CA 1.114 63.206 62.100 -0.013 0.000 1.040 76 T CB 0.306 69.178 68.868 0.006 0.000 0.971 76 T HN 1.658 nan 8.240 nan 0.000 0.497 77 G N 1.501 110.291 108.800 -0.018 0.000 2.159 77 G HA2 -0.014 3.947 3.960 0.002 0.000 0.256 77 G HA3 -0.014 3.947 3.960 0.002 0.000 0.256 77 G C 0.287 175.197 174.900 0.016 0.000 0.977 77 G CA -0.034 45.065 45.100 -0.003 0.000 0.652 77 G HN 1.137 nan 8.290 nan 0.000 0.531 78 A N -0.346 122.486 122.820 0.021 0.000 2.304 78 A HA 0.789 5.110 4.320 0.002 0.000 0.271 78 A C 1.548 179.162 177.584 0.050 0.000 1.091 78 A CA 1.207 53.289 52.037 0.074 0.000 0.812 78 A CB 0.542 19.603 19.000 0.101 0.000 1.056 78 A HN 1.387 nan 8.150 nan 0.000 0.489 79 T N -1.859 112.752 114.554 0.096 0.000 3.015 79 T HA 0.302 4.653 4.350 0.002 0.000 0.250 79 T C 0.557 175.185 174.700 -0.121 0.000 1.057 79 T CA 0.473 62.577 62.100 0.006 0.000 1.066 79 T CB -0.090 68.803 68.868 0.042 0.000 0.959 79 T HN 0.614 nan 8.240 nan 0.000 0.488 80 K N 0.686 120.940 120.400 -0.244 0.000 2.495 80 K HA 0.712 5.033 4.320 0.002 0.000 0.268 80 K C -1.442 174.982 176.600 -0.292 0.000 1.008 80 K CA -1.081 54.921 56.287 -0.474 0.000 0.882 80 K CB 3.060 34.942 32.500 -1.031 0.000 1.443 80 K HN 0.113 nan 8.250 nan 0.000 0.447 81 V N -1.697 118.087 119.914 -0.217 0.000 3.040 81 V HA 0.568 4.690 4.120 0.002 0.000 0.312 81 V C -1.139 174.934 176.094 -0.034 0.000 1.115 81 V CA -1.042 61.226 62.300 -0.054 0.000 0.998 81 V CB 2.014 33.805 31.823 -0.052 0.000 1.042 81 V HN 0.630 nan 8.190 nan 0.000 0.433 82 N N 2.417 121.148 118.700 0.052 0.000 2.425 82 N HA 0.572 5.313 4.740 0.002 0.000 0.268 82 N C -1.029 174.506 175.510 0.043 0.000 0.991 82 N CA -0.160 52.928 53.050 0.063 0.000 0.931 82 N CB 1.776 40.322 38.487 0.097 0.000 1.130 82 N HN 0.699 nan 8.380 nan 0.000 0.493 83 L N 2.289 123.535 121.223 0.039 0.000 2.272 83 L HA 0.458 4.800 4.340 0.002 0.000 0.289 83 L C -0.358 176.544 176.870 0.053 0.000 1.032 83 L CA -0.819 54.040 54.840 0.031 0.000 0.810 83 L CB 1.336 43.406 42.059 0.019 0.000 1.205 83 L HN 0.076 nan 8.230 nan 0.000 0.422 84 V N 2.699 122.616 119.914 0.005 0.000 2.349 84 V HA 0.614 4.735 4.120 0.002 0.000 0.284 84 V C 0.419 176.519 176.094 0.010 0.000 1.014 84 V CA -0.502 61.794 62.300 -0.007 0.000 0.826 84 V CB 1.330 33.110 31.823 -0.071 0.000 1.009 84 V HN 0.846 nan 8.190 nan 0.000 0.431 85 G N 2.035 110.892 108.800 0.095 0.000 2.448 85 G HA2 0.568 4.529 3.960 0.002 0.000 0.324 85 G HA3 0.568 4.529 3.960 0.002 0.000 0.324 85 G C -1.237 173.845 174.900 0.305 0.000 1.203 85 G CA -0.481 44.743 45.100 0.207 0.000 0.954 85 G HN 0.752 nan 8.290 nan 0.000 0.480 86 H N 1.447 120.697 119.070 0.299 0.000 2.472 86 H HA 0.521 5.078 4.556 0.002 0.000 0.338 86 H C 0.817 176.149 175.328 0.006 0.000 1.133 86 H CA 0.212 56.309 56.048 0.082 0.000 1.216 86 H CB 1.702 31.384 29.762 -0.135 0.000 1.497 86 H HN 0.700 nan 8.280 nan 0.000 0.500 87 S N 1.845 117.206 115.700 -0.565 0.000 4.054 87 S HA -0.386 4.086 4.470 0.002 0.000 0.618 87 S C 1.674 176.142 174.600 -0.219 0.000 2.026 87 S CA 1.687 59.650 58.200 -0.395 0.000 4.205 87 S CB -1.177 61.771 63.200 -0.421 0.000 0.233 87 S HN 0.928 nan 8.310 nan 0.000 0.612 88 Q N 0.916 120.614 119.800 -0.171 0.000 2.297 88 Q HA -0.079 4.262 4.340 0.002 0.000 0.208 88 Q C 2.114 178.005 176.000 -0.181 0.000 0.981 88 Q CA 1.615 57.310 55.803 -0.178 0.000 0.876 88 Q CB -0.955 27.691 28.738 -0.152 0.000 0.921 88 Q HN 0.767 nan 8.270 nan 0.000 0.446 89 G N -0.132 108.581 108.800 -0.145 0.000 2.475 89 G HA2 -0.263 3.699 3.960 0.002 0.000 0.220 89 G HA3 -0.263 3.699 3.960 0.002 0.000 0.220 89 G C 1.219 176.065 174.900 -0.090 0.000 1.125 89 G CA 0.751 45.782 45.100 -0.116 0.000 0.755 89 G HN 0.524 nan 8.290 nan 0.000 0.565 90 G N 0.610 109.342 108.800 -0.114 0.000 2.443 90 G HA2 -0.069 3.892 3.960 0.002 0.000 0.219 90 G HA3 -0.069 3.892 3.960 0.002 0.000 0.219 90 G C 1.746 176.571 174.900 -0.124 0.000 1.131 90 G CA 0.594 45.618 45.100 -0.127 0.000 0.775 90 G HN 0.448 nan 8.290 nan 0.000 0.547 91 L N 0.503 121.625 121.223 -0.168 0.000 2.109 91 L HA -0.024 4.318 4.340 0.002 0.000 0.207 91 L C 3.104 179.960 176.870 -0.024 0.000 1.086 91 L CA 1.370 56.139 54.840 -0.118 0.000 0.760 91 L CB -0.651 41.206 42.059 -0.336 0.000 0.910 91 L HN 0.133 nan 8.230 nan 0.000 0.437 92 T N -1.304 113.197 114.554 -0.088 0.000 2.777 92 T HA -0.135 4.216 4.350 0.002 0.000 0.266 92 T C 2.171 176.894 174.700 0.039 0.000 1.040 92 T CA 1.472 63.536 62.100 -0.059 0.000 1.141 92 T CB -0.121 68.662 68.868 -0.142 0.000 0.868 92 T HN 0.192 nan 8.240 nan 0.000 0.444 93 S N 1.090 116.800 115.700 0.017 0.000 2.368 93 S HA -0.069 4.402 4.470 0.002 0.000 0.225 93 S C 2.192 176.842 174.600 0.083 0.000 1.030 93 S CA 0.942 59.167 58.200 0.043 0.000 0.999 93 S CB -0.207 63.010 63.200 0.028 0.000 0.844 93 S HN 0.431 nan 8.310 nan 0.000 0.459 94 R N -0.583 119.979 120.500 0.104 0.000 2.120 94 R HA -0.104 4.238 4.340 0.002 0.000 0.234 94 R C 2.163 178.538 176.300 0.124 0.000 1.123 94 R CA 1.394 57.577 56.100 0.139 0.000 0.975 94 R CB -0.383 30.027 30.300 0.183 0.000 0.866 94 R HN 0.513 nan 8.270 nan 0.000 0.446 95 Y N 0.864 121.165 120.300 0.001 0.000 2.145 95 Y HA -0.228 4.323 4.550 0.002 0.000 0.286 95 Y C 2.042 177.925 175.900 -0.028 0.000 1.145 95 Y CA 1.400 59.433 58.100 -0.112 0.000 1.148 95 Y CB -0.135 38.246 38.460 -0.132 0.000 0.981 95 Y HN -0.237 nan 8.280 nan 0.000 0.507 96 V N 0.298 120.318 119.914 0.177 0.000 2.358 96 V HA -0.271 3.850 4.120 0.002 0.000 0.246 96 V C 2.660 178.762 176.094 0.014 0.000 1.047 96 V CA 1.694 64.052 62.300 0.098 0.000 1.035 96 V CB -1.514 30.369 31.823 0.101 0.000 0.658 96 V HN 0.547 nan 8.190 nan 0.000 0.452 97 A N -0.072 122.760 122.820 0.020 0.000 1.978 97 A HA -0.103 4.219 4.320 0.002 0.000 0.220 97 A C 2.340 180.002 177.584 0.129 0.000 1.170 97 A CA 2.130 54.183 52.037 0.027 0.000 0.636 97 A CB -0.572 18.444 19.000 0.026 0.000 0.810 97 A HN 0.570 nan 8.150 nan 0.000 0.448 98 A N -1.143 121.712 122.820 0.059 0.000 1.935 98 A HA 0.187 4.508 4.320 0.002 0.000 0.214 98 A C 2.124 179.696 177.584 -0.019 0.000 1.178 98 A CA 1.392 53.456 52.037 0.045 0.000 0.640 98 A CB -0.502 18.540 19.000 0.070 0.000 0.825 98 A HN 0.324 nan 8.150 nan 0.000 0.447 99 V N -1.112 118.735 119.914 -0.111 0.000 2.649 99 V HA 0.192 4.313 4.120 0.002 0.000 0.248 99 V C 1.343 177.411 176.094 -0.042 0.000 1.054 99 V CA 1.503 63.724 62.300 -0.131 0.000 1.073 99 V CB 0.019 31.647 31.823 -0.325 0.000 0.699 99 V HN 0.572 nan 8.190 nan 0.000 0.463 100 A N 0.156 122.969 122.820 -0.011 0.000 3.216 100 A HA 0.517 4.838 4.320 0.002 0.000 0.321 100 A C -1.534 176.072 177.584 0.036 0.000 1.042 100 A CA -0.735 51.306 52.037 0.008 0.000 0.838 100 A CB 0.417 19.419 19.000 0.004 0.000 1.136 100 A HN 0.246 nan 8.150 nan 0.000 0.483 101 P HA -0.170 nan 4.420 nan 0.000 0.220 101 P C 0.631 178.054 177.300 0.204 0.000 1.148 101 P CA 1.467 64.691 63.100 0.207 0.000 0.803 101 P CB 0.165 31.937 31.700 0.119 0.000 0.782 102 D N 0.309 120.751 120.400 0.071 0.000 2.277 102 D HA -0.091 4.550 4.640 0.002 0.000 0.208 102 D C 1.783 178.072 176.300 -0.018 0.000 0.962 102 D CA 0.656 54.673 54.000 0.030 0.000 0.865 102 D CB -0.928 39.873 40.800 0.002 0.000 0.939 102 D HN 0.265 nan 8.370 nan 0.000 0.510 103 L N 0.558 121.761 121.223 -0.033 0.000 2.591 103 L HA 0.182 4.523 4.340 0.002 0.000 0.228 103 L C 0.182 176.963 176.870 -0.148 0.000 1.133 103 L CA -0.095 54.692 54.840 -0.089 0.000 0.880 103 L CB 0.406 42.424 42.059 -0.067 0.000 1.033 103 L HN -0.166 nan 8.230 nan 0.000 0.450 104 V N -0.460 119.356 119.914 -0.164 0.000 2.604 104 V HA 0.476 4.598 4.120 0.002 0.000 0.305 104 V C 0.665 176.587 176.094 -0.287 0.000 1.043 104 V CA -0.168 61.965 62.300 -0.279 0.000 0.888 104 V CB 1.737 33.306 31.823 -0.423 0.000 0.995 104 V HN 0.086 nan 8.190 nan 0.000 0.429 105 A N 3.338 126.020 122.820 -0.230 0.000 2.085 105 A HA 0.570 4.892 4.320 0.002 0.000 0.208 105 A C 0.759 178.363 177.584 0.033 0.000 1.191 105 A CA 0.781 52.767 52.037 -0.086 0.000 0.799 105 A CB 0.243 19.173 19.000 -0.117 0.000 0.877 105 A HN 1.163 nan 8.150 nan 0.000 0.473 106 S N -1.613 114.089 115.700 0.002 0.000 2.552 106 S HA 0.581 5.052 4.470 0.002 0.000 0.272 106 S C -1.411 173.261 174.600 0.120 0.000 1.150 106 S CA -0.546 57.727 58.200 0.121 0.000 0.849 106 S CB 1.477 64.827 63.200 0.251 0.000 1.113 106 S HN 0.493 nan 8.310 nan 0.000 0.458 107 V N 1.924 121.968 119.914 0.217 0.000 2.443 107 V HA 0.647 4.769 4.120 0.002 0.000 0.293 107 V C -0.504 175.826 176.094 0.394 0.000 1.021 107 V CA -0.373 62.080 62.300 0.255 0.000 0.848 107 V CB 1.576 33.559 31.823 0.266 0.000 0.998 107 V HN 1.025 nan 8.190 nan 0.000 0.424 108 T N 3.195 117.927 114.554 0.298 0.000 2.786 108 T HA 0.579 4.931 4.350 0.002 0.000 0.283 108 T C 0.073 174.804 174.700 0.051 0.000 0.992 108 T CA -0.468 61.773 62.100 0.234 0.000 0.954 108 T CB 1.438 70.400 68.868 0.156 0.000 0.934 108 T HN 0.864 nan 8.240 nan 0.000 0.440 109 T N 1.276 115.852 114.554 0.037 0.000 2.797 109 T HA 0.734 5.086 4.350 0.002 0.000 0.279 109 T C -0.293 174.277 174.700 -0.217 0.000 0.991 109 T CA -0.833 61.239 62.100 -0.045 0.000 0.979 109 T CB 0.497 69.380 68.868 0.025 0.000 0.943 109 T HN 0.472 nan 8.240 nan 0.000 0.444 110 I N 2.638 123.079 120.570 -0.216 0.000 2.355 110 I HA 0.491 4.662 4.170 0.002 0.000 0.288 110 I C 1.174 177.306 176.117 0.024 0.000 0.999 110 I CA -0.694 60.444 61.300 -0.269 0.000 1.163 110 I CB 1.085 38.971 38.000 -0.190 0.000 1.316 110 I HN 1.124 nan 8.210 nan 0.000 0.454 111 G N 4.005 112.863 108.800 0.096 0.000 2.393 111 G HA2 -0.225 3.737 3.960 0.002 0.000 0.299 111 G HA3 -0.225 3.737 3.960 0.002 0.000 0.299 111 G C 0.116 175.056 174.900 0.067 0.000 0.990 111 G CA 0.086 45.288 45.100 0.171 0.000 1.118 111 G HN 0.580 nan 8.290 nan 0.000 0.513 112 T N 2.060 116.590 114.554 -0.041 0.000 2.799 112 T HA 0.527 4.879 4.350 0.002 0.000 0.286 112 T C -1.771 172.767 174.700 -0.269 0.000 0.973 112 T CA -0.965 60.987 62.100 -0.247 0.000 1.035 112 T CB 2.145 70.693 68.868 -0.534 0.000 0.932 112 T HN 0.165 nan 8.240 nan 0.000 0.469 113 P HA 0.191 nan 4.420 nan 0.000 0.231 113 P C 0.706 177.935 177.300 -0.119 0.000 1.811 113 P CA -0.338 62.691 63.100 -0.118 0.000 1.051 113 P CB -0.036 31.618 31.700 -0.077 0.000 1.951 114 H N 1.797 120.881 119.070 0.024 0.000 2.457 114 H HA -0.030 4.528 4.556 0.003 0.000 0.297 114 H C 1.049 176.426 175.328 0.083 0.000 1.092 114 H CA 1.178 57.257 56.048 0.051 0.000 1.309 114 H CB 0.283 30.087 29.762 0.070 0.000 1.382 114 H HN 0.294 nan 8.280 nan 0.000 0.535 115 R N 0.262 120.866 120.500 0.173 0.000 2.546 115 R HA 0.267 4.609 4.340 0.002 0.000 0.320 115 R C 0.703 177.054 176.300 0.084 0.000 1.021 115 R CA 0.375 56.554 56.100 0.131 0.000 1.088 115 R CB 0.588 30.963 30.300 0.124 0.000 1.278 115 R HN 0.337 nan 8.270 nan 0.000 0.557 116 G N 0.900 109.732 108.800 0.052 0.000 2.796 116 G HA2 -0.252 3.710 3.960 0.002 0.000 0.571 116 G HA3 -0.252 3.710 3.960 0.002 0.000 0.571 116 G C -0.804 174.116 174.900 0.033 0.000 1.370 116 G CA -0.176 44.941 45.100 0.029 0.000 0.856 116 G HN 0.229 nan 8.290 nan 0.000 0.538 117 S N -0.874 114.847 115.700 0.036 0.000 2.473 117 S HA 0.612 5.084 4.470 0.002 0.000 0.307 117 S C 1.000 175.651 174.600 0.086 0.000 1.094 117 S CA 0.315 58.550 58.200 0.058 0.000 1.070 117 S CB 1.738 64.973 63.200 0.058 0.000 1.019 117 S HN 0.648 nan 8.310 nan 0.000 0.480 118 E N 2.703 122.960 120.200 0.096 0.000 2.265 118 E HA -0.015 4.337 4.350 0.002 0.000 0.196 118 E C 0.947 177.631 176.600 0.140 0.000 0.996 118 E CA 0.993 57.452 56.400 0.097 0.000 0.832 118 E CB -0.152 29.595 29.700 0.078 0.000 0.756 118 E HN 0.771 nan 8.360 nan 0.000 0.491 119 F N 0.611 120.590 119.950 0.049 0.000 2.186 119 F HA -0.053 4.476 4.527 0.002 0.000 0.299 119 F C 2.069 177.956 175.800 0.145 0.000 1.090 119 F CA 1.100 59.165 58.000 0.108 0.000 1.307 119 F CB -0.275 38.751 39.000 0.043 0.000 1.019 119 F HN 0.028 nan 8.300 nan 0.000 0.489 120 A N -0.132 122.743 122.820 0.091 0.000 1.898 120 A HA -0.167 4.155 4.320 0.002 0.000 0.216 120 A C 1.988 179.545 177.584 -0.045 0.000 1.181 120 A CA 1.883 53.925 52.037 0.009 0.000 0.620 120 A CB -0.922 18.103 19.000 0.042 0.000 0.819 120 A HN 0.358 nan 8.150 nan 0.000 0.442 121 D N -0.830 119.572 120.400 0.003 0.000 2.104 121 D HA -0.162 4.480 4.640 0.002 0.000 0.194 121 D C 1.591 177.886 176.300 -0.008 0.000 0.994 121 D CA 1.429 55.434 54.000 0.008 0.000 0.830 121 D CB -0.528 40.298 40.800 0.044 0.000 0.959 121 D HN 0.439 nan 8.370 nan 0.000 0.452 122 F N 1.728 121.563 119.950 -0.191 0.000 2.043 122 F HA -0.249 4.280 4.527 0.003 0.000 0.297 122 F C 2.224 177.856 175.800 -0.280 0.000 1.121 122 F CA 1.173 59.019 58.000 -0.256 0.000 1.199 122 F CB -0.700 38.056 39.000 -0.407 0.000 0.968 122 F HN -0.181 nan 8.300 nan 0.000 0.478 123 V N 0.710 120.247 119.914 -0.628 0.000 2.332 123 V HA -0.358 3.764 4.120 0.002 0.000 0.248 123 V C 2.506 178.389 176.094 -0.351 0.000 1.055 123 V CA 2.324 64.260 62.300 -0.606 0.000 1.038 123 V CB -0.969 30.617 31.823 -0.395 0.000 0.651 123 V HN 0.541 nan 8.190 nan 0.000 0.450 124 Q N 0.056 119.729 119.800 -0.212 0.000 2.084 124 Q HA -0.159 4.182 4.340 0.002 0.000 0.202 124 Q C 2.256 178.186 176.000 -0.116 0.000 0.978 124 Q CA 1.994 57.721 55.803 -0.125 0.000 0.844 124 Q CB -0.504 28.193 28.738 -0.068 0.000 0.898 124 Q HN 0.646 nan 8.270 nan 0.000 0.426 125 G N -0.091 108.638 108.800 -0.119 0.000 2.418 125 G HA2 -0.222 3.740 3.960 0.002 0.000 0.217 125 G HA3 -0.222 3.740 3.960 0.002 0.000 0.217 125 G C 1.403 176.294 174.900 -0.015 0.000 1.158 125 G CA 0.993 46.068 45.100 -0.043 0.000 0.771 125 G HN 0.296 nan 8.290 nan 0.000 0.545 126 V N 0.823 120.615 119.914 -0.203 0.000 2.261 126 V HA -0.124 3.997 4.120 0.002 0.000 0.246 126 V C 2.868 178.913 176.094 -0.082 0.000 1.047 126 V CA 1.468 63.644 62.300 -0.207 0.000 1.015 126 V CB -0.541 30.987 31.823 -0.491 0.000 0.642 126 V HN 0.337 nan 8.190 nan 0.000 0.446 127 L N 0.193 121.342 121.223 -0.124 0.000 2.081 127 L HA -0.215 4.127 4.340 0.002 0.000 0.212 127 L C 2.418 179.274 176.870 -0.024 0.000 1.080 127 L CA 1.693 56.489 54.840 -0.074 0.000 0.754 127 L CB -0.567 41.442 42.059 -0.084 0.000 0.893 127 L HN 0.408 nan 8.230 nan 0.000 0.433 128 A N -2.105 120.704 122.820 -0.019 0.000 2.239 128 A HA -0.170 4.151 4.320 0.002 0.000 0.209 128 A C 1.665 179.224 177.584 -0.041 0.000 1.171 128 A CA 0.571 52.588 52.037 -0.033 0.000 0.768 128 A CB -0.603 18.363 19.000 -0.056 0.000 0.790 128 A HN 0.451 nan 8.150 nan 0.000 0.478 129 Y N -0.266 119.989 120.300 -0.074 0.000 2.523 129 Y HA 0.048 4.599 4.550 0.002 0.000 0.279 129 Y C 0.679 176.548 175.900 -0.050 0.000 1.139 129 Y CA 0.052 58.117 58.100 -0.059 0.000 1.296 129 Y CB 0.439 38.859 38.460 -0.066 0.000 1.045 129 Y HN 0.274 nan 8.280 nan 0.000 0.538 130 D N 1.439 121.886 120.400 0.078 0.000 2.338 130 D HA 0.024 4.665 4.640 0.002 0.000 0.255 130 D C -1.585 174.714 176.300 -0.003 0.000 1.237 130 D CA -1.812 52.209 54.000 0.034 0.000 0.883 130 D CB 1.296 42.101 40.800 0.008 0.000 1.087 130 D HN 0.144 nan 8.370 nan 0.000 0.485 131 P HA -0.110 nan 4.420 nan 0.000 0.223 131 P C 1.105 178.393 177.300 -0.019 0.000 1.151 131 P CA 0.888 63.974 63.100 -0.023 0.000 0.787 131 P CB 0.143 31.833 31.700 -0.017 0.000 0.788 132 T N -4.644 109.902 114.554 -0.012 0.000 3.009 132 T HA 0.237 4.588 4.350 0.002 0.000 0.258 132 T C 1.765 176.456 174.700 -0.014 0.000 1.063 132 T CA 1.218 63.310 62.100 -0.012 0.000 1.139 132 T CB -0.948 67.915 68.868 -0.009 0.000 0.890 132 T HN 0.217 nan 8.240 nan 0.000 0.471 133 G N 1.237 110.027 108.800 -0.015 0.000 2.199 133 G HA2 -0.270 3.691 3.960 0.002 0.000 0.254 133 G HA3 -0.270 3.691 3.960 0.002 0.000 0.254 133 G C 0.862 175.752 174.900 -0.016 0.000 0.982 133 G CA 0.404 45.493 45.100 -0.017 0.000 0.632 133 G HN 0.555 nan 8.290 nan 0.000 0.529 134 L N 1.069 122.283 121.223 -0.015 0.000 2.127 134 L HA -0.068 4.273 4.340 0.002 0.000 0.211 134 L C 2.939 179.798 176.870 -0.019 0.000 1.089 134 L CA 1.851 56.682 54.840 -0.014 0.000 0.757 134 L CB -0.681 41.370 42.059 -0.013 0.000 0.899 134 L HN 0.428 nan 8.230 nan 0.000 0.434 135 S N -0.360 115.326 115.700 -0.024 0.000 2.374 135 S HA -0.234 4.237 4.470 0.002 0.000 0.227 135 S C 2.231 176.809 174.600 -0.036 0.000 1.037 135 S CA 2.035 60.214 58.200 -0.035 0.000 1.024 135 S CB -0.144 63.034 63.200 -0.037 0.000 0.861 135 S HN 0.442 nan 8.310 nan 0.000 0.456 136 S N 0.585 116.267 115.700 -0.029 0.000 2.356 136 S HA -0.082 4.389 4.470 0.002 0.000 0.223 136 S C 2.053 176.643 174.600 -0.018 0.000 1.032 136 S CA 1.775 59.959 58.200 -0.027 0.000 1.005 136 S CB -0.989 62.197 63.200 -0.023 0.000 0.867 136 S HN 0.751 nan 8.310 nan 0.000 0.449 137 T N 2.134 116.680 114.554 -0.013 0.000 2.652 137 T HA -0.093 4.259 4.350 0.002 0.000 0.267 137 T C 1.941 176.642 174.700 0.002 0.000 1.039 137 T CA 1.533 63.630 62.100 -0.005 0.000 1.153 137 T CB -0.561 68.304 68.868 -0.004 0.000 0.863 137 T HN 0.190 nan 8.240 nan 0.000 0.428 138 V N 1.502 121.415 119.914 -0.001 0.000 2.358 138 V HA -0.103 4.019 4.120 0.002 0.000 0.246 138 V C 2.513 178.621 176.094 0.024 0.000 1.047 138 V CA 1.119 63.425 62.300 0.010 0.000 1.035 138 V CB -0.554 31.263 31.823 -0.010 0.000 0.658 138 V HN 0.414 nan 8.190 nan 0.000 0.452 139 I N 0.556 121.119 120.570 -0.010 0.000 2.252 139 I HA -0.169 4.002 4.170 0.002 0.000 0.245 139 I C 2.708 178.846 176.117 0.034 0.000 1.102 139 I CA 1.844 63.135 61.300 -0.015 0.000 1.385 139 I CB -1.553 36.411 38.000 -0.059 0.000 1.064 139 I HN 0.301 nan 8.210 nan 0.000 0.414 140 A N 1.091 123.915 122.820 0.007 0.000 1.858 140 A HA -0.170 4.152 4.320 0.002 0.000 0.216 140 A C 2.615 180.200 177.584 0.002 0.000 1.190 140 A CA 2.234 54.265 52.037 -0.010 0.000 0.617 140 A CB -0.947 18.046 19.000 -0.012 0.000 0.827 140 A HN 0.404 nan 8.150 nan 0.000 0.443 141 A N -1.128 121.709 122.820 0.028 0.000 1.903 141 A HA -0.180 4.141 4.320 0.002 0.000 0.219 141 A C 2.106 179.717 177.584 0.046 0.000 1.191 141 A CA 1.944 53.999 52.037 0.030 0.000 0.638 141 A CB -0.843 18.183 19.000 0.043 0.000 0.823 141 A HN 0.778 nan 8.150 nan 0.000 0.451 142 F N 0.519 120.435 119.950 -0.055 0.000 2.134 142 F HA -0.122 4.407 4.527 0.002 0.000 0.299 142 F C 2.206 177.968 175.800 -0.063 0.000 1.097 142 F CA 1.916 59.888 58.000 -0.046 0.000 1.264 142 F CB -0.190 38.779 39.000 -0.052 0.000 1.001 142 F HN 0.024 nan 8.300 nan 0.000 0.479 143 V N 0.732 120.693 119.914 0.078 0.000 2.548 143 V HA -0.266 3.855 4.120 0.002 0.000 0.249 143 V C 2.096 177.988 176.094 -0.336 0.000 1.055 143 V CA 1.843 64.046 62.300 -0.161 0.000 1.065 143 V CB -0.849 30.808 31.823 -0.276 0.000 0.681 143 V HN 0.343 nan 8.190 nan 0.000 0.462 144 N N 0.383 118.943 118.700 -0.234 0.000 2.120 144 N HA -0.118 4.623 4.740 0.002 0.000 0.188 144 N C 1.812 177.254 175.510 -0.114 0.000 1.024 144 N CA 1.276 54.221 53.050 -0.175 0.000 0.852 144 N CB -0.550 37.886 38.487 -0.085 0.000 1.003 144 N HN 0.340 nan 8.380 nan 0.000 0.424 145 V N 1.207 121.046 119.914 -0.125 0.000 2.295 145 V HA -0.214 3.908 4.120 0.002 0.000 0.246 145 V C 2.018 178.035 176.094 -0.129 0.000 1.049 145 V CA 1.381 63.603 62.300 -0.131 0.000 1.024 145 V CB -0.706 31.009 31.823 -0.181 0.000 0.648 145 V HN 0.210 nan 8.190 nan 0.000 0.447 146 F N 1.876 121.642 119.950 -0.307 0.000 2.202 146 F HA -0.062 4.466 4.527 0.002 0.000 0.301 146 F C 2.041 177.823 175.800 -0.030 0.000 1.082 146 F CA 1.601 59.474 58.000 -0.213 0.000 1.313 146 F CB -0.698 38.156 39.000 -0.244 0.000 1.024 146 F HN 0.117 nan 8.300 nan 0.000 0.495 147 G N 1.077 109.864 108.800 -0.021 0.000 2.434 147 G HA2 -0.213 3.748 3.960 0.002 0.000 0.214 147 G HA3 -0.213 3.748 3.960 0.002 0.000 0.214 147 G C 1.737 176.619 174.900 -0.030 0.000 1.202 147 G CA 1.197 46.373 45.100 0.127 0.000 0.788 147 G HN 0.466 nan 8.290 nan 0.000 0.539 148 I N 0.095 120.640 120.570 -0.043 0.000 2.264 148 I HA -0.128 4.044 4.170 0.002 0.000 0.248 148 I C 2.583 178.644 176.117 -0.094 0.000 1.111 148 I CA 0.356 61.623 61.300 -0.054 0.000 1.382 148 I CB -0.274 37.699 38.000 -0.045 0.000 1.060 148 I HN 0.069 nan 8.210 nan 0.000 0.418 149 L N 0.744 121.883 121.223 -0.139 0.000 2.027 149 L HA -0.170 4.172 4.340 0.002 0.000 0.206 149 L C 2.849 179.616 176.870 -0.172 0.000 1.074 149 L CA 2.586 57.338 54.840 -0.147 0.000 0.745 149 L CB -1.290 40.674 42.059 -0.158 0.000 0.898 149 L HN 0.438 nan 8.230 nan 0.000 0.433 150 T N -4.348 110.034 114.554 -0.286 0.000 3.067 150 T HA -0.001 4.350 4.350 0.002 0.000 0.261 150 T C 1.184 175.802 174.700 -0.138 0.000 1.110 150 T CA 0.510 62.475 62.100 -0.226 0.000 1.113 150 T CB -0.491 68.156 68.868 -0.369 0.000 0.917 150 T HN 0.270 nan 8.240 nan 0.000 0.499 151 S N 1.000 116.616 115.700 -0.140 0.000 2.537 151 S HA 0.159 4.631 4.470 0.002 0.000 0.286 151 S C 1.508 176.043 174.600 -0.108 0.000 1.299 151 S CA -0.119 58.002 58.200 -0.131 0.000 1.067 151 S CB 0.571 63.717 63.200 -0.090 0.000 0.864 151 S HN 0.327 nan 8.310 nan 0.000 0.494 152 S N 3.047 118.672 115.700 -0.125 0.000 2.392 152 S HA -0.126 4.346 4.470 0.002 0.000 0.232 152 S C 1.687 176.252 174.600 -0.058 0.000 1.041 152 S CA 1.793 59.942 58.200 -0.086 0.000 1.026 152 S CB -0.414 62.730 63.200 -0.093 0.000 0.845 152 S HN 1.007 nan 8.310 nan 0.000 0.465 153 S N -0.208 115.457 115.700 -0.059 0.000 2.602 153 S HA 0.309 4.781 4.470 0.002 0.000 0.240 153 S C 0.144 174.722 174.600 -0.036 0.000 0.992 153 S CA -0.226 57.950 58.200 -0.039 0.000 0.971 153 S CB -0.439 62.742 63.200 -0.032 0.000 0.855 153 S HN 0.555 nan 8.310 nan 0.000 0.481 154 N N 2.263 120.935 118.700 -0.046 0.000 2.727 154 N HA -0.179 4.562 4.740 0.002 0.000 0.249 154 N C -0.587 174.905 175.510 -0.030 0.000 1.048 154 N CA 0.499 53.524 53.050 -0.042 0.000 0.714 154 N CB -1.524 36.942 38.487 -0.036 0.000 0.959 154 N HN 0.540 nan 8.380 nan 0.000 0.544 155 N N 0.763 119.445 118.700 -0.029 0.000 2.359 155 N HA -0.032 4.709 4.740 0.002 0.000 0.261 155 N C 1.063 176.571 175.510 -0.004 0.000 1.267 155 N CA 1.180 54.220 53.050 -0.016 0.000 0.864 155 N CB 0.680 39.158 38.487 -0.016 0.000 1.063 155 N HN 0.367 nan 8.380 nan 0.000 0.474 156 T N -0.325 114.228 114.554 -0.001 0.000 3.081 156 T HA 0.017 4.368 4.350 0.002 0.000 0.250 156 T C 0.756 175.465 174.700 0.014 0.000 1.100 156 T CA -0.254 61.847 62.100 0.002 0.000 1.038 156 T CB -0.156 68.710 68.868 -0.003 0.000 0.962 156 T HN 0.409 nan 8.240 nan 0.000 0.516 157 N N 3.086 121.797 118.700 0.018 0.000 2.895 157 N HA 0.079 4.820 4.740 0.002 0.000 0.277 157 N C -0.785 174.757 175.510 0.053 0.000 1.185 157 N CA -0.094 52.971 53.050 0.025 0.000 1.106 157 N CB -0.154 38.341 38.487 0.012 0.000 1.422 157 N HN 0.403 nan 8.380 nan 0.000 0.521 158 Q N 0.976 120.816 119.800 0.067 0.000 2.356 158 Q HA 0.287 4.628 4.340 0.002 0.000 0.270 158 Q C -1.408 174.646 176.000 0.089 0.000 1.058 158 Q CA -0.530 55.349 55.803 0.125 0.000 0.802 158 Q CB 2.360 31.181 28.738 0.137 0.000 1.303 158 Q HN 0.390 nan 8.270 nan 0.000 0.444 159 D N 1.098 121.575 120.400 0.129 0.000 2.381 159 D HA 0.322 4.963 4.640 0.002 0.000 0.245 159 D C 0.441 176.810 176.300 0.115 0.000 1.297 159 D CA -0.224 53.824 54.000 0.080 0.000 0.931 159 D CB 1.109 41.946 40.800 0.060 0.000 1.334 159 D HN 0.556 nan 8.370 nan 0.000 0.535 160 A N 3.199 126.050 122.820 0.052 0.000 1.917 160 A HA -0.165 4.156 4.320 0.002 0.000 0.219 160 A C 2.117 179.751 177.584 0.083 0.000 1.182 160 A CA 1.169 53.236 52.037 0.050 0.000 0.633 160 A CB -0.360 18.559 19.000 -0.134 0.000 0.819 160 A HN 0.639 nan 8.150 nan 0.000 0.448 161 L N -1.237 120.010 121.223 0.040 0.000 2.217 161 L HA -0.115 4.227 4.340 0.002 0.000 0.211 161 L C 3.011 179.905 176.870 0.040 0.000 1.107 161 L CA 0.791 55.650 54.840 0.031 0.000 0.783 161 L CB -0.543 41.523 42.059 0.012 0.000 0.919 161 L HN 0.446 nan 8.230 nan 0.000 0.442 162 A N 0.276 123.126 122.820 0.049 0.000 1.897 162 A HA -0.075 4.246 4.320 0.002 0.000 0.215 162 A C 2.567 180.176 177.584 0.043 0.000 1.181 162 A CA 1.491 53.553 52.037 0.041 0.000 0.620 162 A CB -0.557 18.466 19.000 0.039 0.000 0.821 162 A HN 0.353 nan 8.150 nan 0.000 0.443 163 A N -0.253 122.614 122.820 0.079 0.000 1.877 163 A HA -0.034 4.287 4.320 0.002 0.000 0.216 163 A C 2.148 179.768 177.584 0.061 0.000 1.186 163 A CA 1.739 53.822 52.037 0.077 0.000 0.620 163 A CB -0.688 18.415 19.000 0.172 0.000 0.822 163 A HN 0.780 nan 8.150 nan 0.000 0.443 164 L N 0.046 121.317 121.223 0.080 0.000 2.017 164 L HA -0.155 4.187 4.340 0.002 0.000 0.208 164 L C 2.278 179.161 176.870 0.022 0.000 1.073 164 L CA 2.747 57.618 54.840 0.052 0.000 0.745 164 L CB -0.549 41.534 42.059 0.039 0.000 0.894 164 L HN 0.443 nan 8.230 nan 0.000 0.432 165 K N -0.887 119.524 120.400 0.019 0.000 2.026 165 K HA -0.183 4.138 4.320 0.002 0.000 0.208 165 K C 1.893 178.498 176.600 0.008 0.000 1.048 165 K CA 1.985 58.280 56.287 0.012 0.000 0.929 165 K CB -0.352 32.157 32.500 0.017 0.000 0.713 165 K HN 0.648 nan 8.250 nan 0.000 0.439 166 T N -0.341 114.211 114.554 -0.003 0.000 3.025 166 T HA -0.049 4.303 4.350 0.002 0.000 0.270 166 T C 1.611 176.277 174.700 -0.056 0.000 1.126 166 T CA 0.489 62.569 62.100 -0.033 0.000 1.105 166 T CB 0.066 68.894 68.868 -0.067 0.000 0.884 166 T HN 0.079 nan 8.240 nan 0.000 0.522 167 L N 2.248 123.452 121.223 -0.031 0.000 2.607 167 L HA 0.224 4.566 4.340 0.002 0.000 0.228 167 L C 1.348 178.217 176.870 -0.001 0.000 1.123 167 L CA 0.498 55.319 54.840 -0.030 0.000 0.890 167 L CB -1.113 40.938 42.059 -0.014 0.000 1.103 167 L HN 0.538 nan 8.230 nan 0.000 0.468 168 T N -3.307 111.252 114.554 0.009 0.000 2.860 168 T HA 0.088 4.440 4.350 0.002 0.000 0.299 168 T C 1.625 176.344 174.700 0.033 0.000 1.045 168 T CA 0.230 62.343 62.100 0.021 0.000 1.071 168 T CB 1.190 70.069 68.868 0.018 0.000 0.985 168 T HN 0.311 nan 8.240 nan 0.000 0.537 169 T N -0.531 114.047 114.554 0.041 0.000 2.788 169 T HA -0.051 4.301 4.350 0.002 0.000 0.268 169 T C 2.273 177.007 174.700 0.057 0.000 1.044 169 T CA 0.827 62.959 62.100 0.052 0.000 1.139 169 T CB -0.857 68.043 68.868 0.053 0.000 0.867 169 T HN 0.815 nan 8.240 nan 0.000 0.454 170 A N 1.345 124.194 122.820 0.049 0.000 1.873 170 A HA -0.064 4.257 4.320 0.002 0.000 0.215 170 A C 2.456 180.078 177.584 0.064 0.000 1.186 170 A CA 1.811 53.879 52.037 0.051 0.000 0.616 170 A CB -0.997 18.026 19.000 0.040 0.000 0.823 170 A HN 0.493 nan 8.150 nan 0.000 0.442 171 Q N -0.245 119.591 119.800 0.060 0.000 2.084 171 Q HA 0.004 4.345 4.340 0.002 0.000 0.202 171 Q C 2.029 178.096 176.000 0.111 0.000 0.978 171 Q CA 1.934 57.783 55.803 0.076 0.000 0.844 171 Q CB -0.615 28.154 28.738 0.052 0.000 0.898 171 Q HN 0.573 nan 8.270 nan 0.000 0.426 172 A N -0.212 122.664 122.820 0.093 0.000 2.070 172 A HA -0.006 4.316 4.320 0.002 0.000 0.220 172 A C 2.144 179.841 177.584 0.188 0.000 1.159 172 A CA 1.553 53.668 52.037 0.129 0.000 0.656 172 A CB -0.780 18.268 19.000 0.081 0.000 0.800 172 A HN 0.452 nan 8.150 nan 0.000 0.453 173 A N -1.153 121.751 122.820 0.140 0.000 1.929 173 A HA -0.007 4.315 4.320 0.002 0.000 0.216 173 A C 2.260 179.925 177.584 0.135 0.000 1.176 173 A CA 2.009 54.122 52.037 0.127 0.000 0.628 173 A CB -0.988 18.066 19.000 0.090 0.000 0.816 173 A HN 0.385 nan 8.150 nan 0.000 0.444 174 T N -1.512 113.127 114.554 0.140 0.000 2.777 174 T HA -0.144 4.207 4.350 0.002 0.000 0.266 174 T C 1.770 176.587 174.700 0.196 0.000 1.040 174 T CA 1.599 63.780 62.100 0.135 0.000 1.141 174 T CB -0.412 68.530 68.868 0.123 0.000 0.868 174 T HN 0.548 nan 8.240 nan 0.000 0.444 175 Y N 2.801 123.182 120.300 0.135 0.000 2.165 175 Y HA -0.175 4.376 4.550 0.002 0.000 0.286 175 Y C 2.099 178.144 175.900 0.242 0.000 1.155 175 Y CA 1.270 59.502 58.100 0.221 0.000 1.164 175 Y CB -0.409 38.155 38.460 0.172 0.000 0.978 175 Y HN 0.134 nan 8.280 nan 0.000 0.513 176 N N 0.273 119.115 118.700 0.238 0.000 2.381 176 N HA -0.171 4.571 4.740 0.002 0.000 0.182 176 N C 1.842 177.375 175.510 0.039 0.000 1.025 176 N CA 1.373 54.504 53.050 0.135 0.000 0.888 176 N CB -0.462 38.128 38.487 0.172 0.000 0.965 176 N HN 0.731 nan 8.380 nan 0.000 0.438 177 Q N 0.435 120.252 119.800 0.029 0.000 2.096 177 Q HA -0.004 4.337 4.340 0.002 0.000 0.197 177 Q C 0.955 176.889 176.000 -0.110 0.000 0.964 177 Q CA 0.959 56.750 55.803 -0.020 0.000 0.838 177 Q CB -0.074 28.665 28.738 0.002 0.000 0.906 177 Q HN 0.116 nan 8.270 nan 0.000 0.444 178 N N -0.202 118.403 118.700 -0.157 0.000 2.216 178 N HA -0.077 4.665 4.740 0.002 0.000 0.183 178 N C -0.301 174.684 175.510 -0.874 0.000 1.017 178 N CA 1.000 53.786 53.050 -0.440 0.000 0.861 178 N CB 0.135 38.428 38.487 -0.323 0.000 0.986 178 N HN 0.334 nan 8.380 nan 0.000 0.428 179 Y N 0.144 120.265 120.300 -0.298 0.000 2.662 179 Y HA 0.424 4.976 4.550 0.002 0.000 0.358 179 Y C -2.276 173.523 175.900 -0.169 0.000 1.041 179 Y CA -2.267 55.661 58.100 -0.285 0.000 1.184 179 Y CB 1.085 39.258 38.460 -0.477 0.000 1.114 179 Y HN -0.057 nan 8.280 nan 0.000 0.650 180 P HA 0.245 nan 4.420 nan 0.000 0.273 180 P C -0.219 177.112 177.300 0.053 0.000 1.250 180 P CA -0.321 62.785 63.100 0.009 0.000 0.793 180 P CB 1.200 32.887 31.700 -0.022 0.000 1.011 181 S N -0.725 115.019 115.700 0.072 0.000 2.543 181 S HA 0.537 5.008 4.470 0.002 0.000 0.271 181 S C 0.541 175.165 174.600 0.041 0.000 1.148 181 S CA -0.169 58.087 58.200 0.093 0.000 0.914 181 S CB 0.849 64.181 63.200 0.219 0.000 1.096 181 S HN 0.368 nan 8.310 nan 0.000 0.471 182 A N 3.178 125.998 122.820 -0.001 0.000 2.172 182 A HA 0.205 4.526 4.320 0.002 0.000 0.216 182 A C 1.856 179.395 177.584 -0.076 0.000 1.154 182 A CA 1.579 53.594 52.037 -0.037 0.000 0.701 182 A CB -1.000 17.968 19.000 -0.052 0.000 0.789 182 A HN 1.220 nan 8.150 nan 0.000 0.465 183 G N -0.786 107.942 108.800 -0.119 0.000 2.650 183 G HA2 0.260 4.221 3.960 0.002 0.000 0.214 183 G HA3 0.260 4.221 3.960 0.002 0.000 0.214 183 G C 0.538 175.342 174.900 -0.159 0.000 1.136 183 G CA -0.001 44.917 45.100 -0.303 0.000 0.789 183 G HN 0.417 nan 8.290 nan 0.000 0.536 184 L N 0.817 122.041 121.223 0.002 0.000 2.334 184 L HA 0.571 4.913 4.340 0.002 0.000 0.277 184 L C 1.186 178.070 176.870 0.024 0.000 1.075 184 L CA -0.879 53.990 54.840 0.048 0.000 0.804 184 L CB 1.561 43.674 42.059 0.091 0.000 1.174 184 L HN 0.090 nan 8.230 nan 0.000 0.438 185 G N 0.993 109.813 108.800 0.033 0.000 2.563 185 G HA2 0.529 4.490 3.960 0.002 0.000 0.283 185 G HA3 0.529 4.490 3.960 0.002 0.000 0.283 185 G C -0.354 174.568 174.900 0.036 0.000 1.309 185 G CA -0.368 44.749 45.100 0.028 0.000 1.022 185 G HN 0.776 nan 8.290 nan 0.000 0.501 186 A N 0.711 123.550 122.820 0.031 0.000 2.425 186 A HA 0.540 4.861 4.320 0.002 0.000 0.249 186 A C -1.815 175.796 177.584 0.044 0.000 1.084 186 A CA -0.971 51.086 52.037 0.033 0.000 0.781 186 A CB -0.047 18.968 19.000 0.025 0.000 1.019 186 A HN 0.484 nan 8.150 nan 0.000 0.490 187 P HA 0.165 nan 4.420 nan 0.000 0.262 187 P C 0.818 178.147 177.300 0.049 0.000 1.199 187 P CA 1.531 64.665 63.100 0.057 0.000 0.763 187 P CB 0.633 32.366 31.700 0.056 0.000 0.790 188 G N 3.071 111.903 108.800 0.054 0.000 2.176 188 G HA2 -0.282 3.680 3.960 0.002 0.000 0.232 188 G HA3 -0.282 3.680 3.960 0.002 0.000 0.232 188 G C 0.868 175.794 174.900 0.043 0.000 0.986 188 G CA 0.374 45.502 45.100 0.047 0.000 0.643 188 G HN 0.613 nan 8.290 nan 0.000 0.522 189 S N -1.345 114.381 115.700 0.044 0.000 2.517 189 S HA 0.253 4.724 4.470 0.002 0.000 0.214 189 S C 1.626 176.252 174.600 0.043 0.000 0.991 189 S CA 1.192 59.416 58.200 0.039 0.000 0.906 189 S CB 0.179 63.399 63.200 0.034 0.000 0.789 189 S HN 2.061 nan 8.310 nan 0.000 0.513 190 c N 1.313 119.946 118.600 0.054 0.000 4.235 190 c HA -0.143 4.428 4.570 0.002 0.000 0.301 190 c C -0.069 174.055 174.090 0.056 0.000 1.409 190 c CA 0.896 57.261 56.329 0.060 0.000 2.024 190 c CB -2.750 39.793 42.510 0.055 0.000 1.286 190 c HN 0.857 nan 8.230 nan 0.000 0.746 191 Q N 0.494 120.326 119.800 0.053 0.000 2.423 191 Q HA 0.734 5.076 4.340 0.002 0.000 0.278 191 Q C 0.151 176.179 176.000 0.046 0.000 1.097 191 Q CA 0.340 56.169 55.803 0.045 0.000 0.809 191 Q CB 1.895 30.652 28.738 0.032 0.000 1.391 191 Q HN 0.575 nan 8.270 nan 0.000 0.428 192 T N 0.407 114.984 114.554 0.039 0.000 2.771 192 T HA 0.765 5.116 4.350 0.002 0.000 0.290 192 T C 0.254 174.951 174.700 -0.004 0.000 1.005 192 T CA 0.258 62.373 62.100 0.025 0.000 0.944 192 T CB 0.334 69.217 68.868 0.025 0.000 1.147 192 T HN 0.689 nan 8.240 nan 0.000 0.534 193 G N -0.131 108.644 108.800 -0.043 0.000 3.194 193 G HA2 0.660 4.621 3.960 0.002 0.000 0.160 193 G HA3 0.660 4.621 3.960 0.002 0.000 0.160 193 G C -0.334 174.518 174.900 -0.079 0.000 1.267 193 G CA -0.070 44.997 45.100 -0.055 0.000 0.962 193 G HN 0.975 nan 8.290 nan 0.000 0.612 194 A N 0.243 123.004 122.820 -0.099 0.000 2.304 194 A HA 0.634 4.955 4.320 0.002 0.000 0.271 194 A C -1.187 176.302 177.584 -0.158 0.000 1.091 194 A CA -1.000 50.975 52.037 -0.103 0.000 0.812 194 A CB 0.881 19.829 19.000 -0.086 0.000 1.056 194 A HN 0.361 nan 8.150 nan 0.000 0.489 195 P HA 0.037 nan 4.420 nan 0.000 0.241 195 P C 0.285 177.448 177.300 -0.229 0.000 1.191 195 P CA 1.291 64.273 63.100 -0.196 0.000 0.771 195 P CB 0.002 31.621 31.700 -0.136 0.000 0.929 196 T N -2.814 111.642 114.554 -0.163 0.000 2.792 196 T HA 0.583 4.934 4.350 0.002 0.000 0.303 196 T C -1.412 173.228 174.700 -0.101 0.000 1.310 196 T CA -0.844 61.181 62.100 -0.124 0.000 1.007 196 T CB 2.666 71.484 68.868 -0.084 0.000 1.335 196 T HN 0.132 nan 8.240 nan 0.000 0.504 197 E N -0.203 119.948 120.200 -0.082 0.000 2.390 197 E HA 0.618 4.969 4.350 0.002 0.000 0.277 197 E C -1.644 174.857 176.600 -0.165 0.000 0.939 197 E CA -1.126 55.214 56.400 -0.099 0.000 0.769 197 E CB 2.100 31.758 29.700 -0.069 0.000 1.251 197 E HN 0.526 nan 8.360 nan 0.000 0.450 198 T N 1.719 116.178 114.554 -0.158 0.000 2.934 198 T HA 0.375 4.727 4.350 0.002 0.000 0.328 198 T C -0.799 173.792 174.700 -0.181 0.000 1.068 198 T CA -0.529 61.460 62.100 -0.185 0.000 1.018 198 T CB 0.850 69.652 68.868 -0.110 0.000 1.009 198 T HN 0.361 nan 8.240 nan 0.000 0.471 199 V N 1.803 121.557 119.914 -0.267 0.000 2.513 199 V HA 0.710 4.831 4.120 0.002 0.000 0.299 199 V C 1.344 177.360 176.094 -0.130 0.000 1.035 199 V CA -0.440 61.754 62.300 -0.177 0.000 0.889 199 V CB 1.171 32.892 31.823 -0.169 0.000 0.988 199 V HN 1.079 nan 8.190 nan 0.000 0.440 200 G N 2.889 111.643 108.800 -0.077 0.000 2.200 200 G HA2 -0.024 3.938 3.960 0.002 0.000 0.267 200 G HA3 -0.024 3.938 3.960 0.002 0.000 0.267 200 G C 1.180 176.050 174.900 -0.050 0.000 0.993 200 G CA 0.852 45.922 45.100 -0.051 0.000 0.701 200 G HN 2.432 nan 8.290 nan 0.000 0.524 201 G N -1.617 107.143 108.800 -0.066 0.000 2.157 201 G HA2 -0.268 3.693 3.960 0.002 0.000 0.248 201 G HA3 -0.268 3.693 3.960 0.002 0.000 0.248 201 G C -0.035 174.830 174.900 -0.058 0.000 0.979 201 G CA 0.391 45.459 45.100 -0.053 0.000 0.650 201 G HN 1.088 nan 8.290 nan 0.000 0.529 202 N N 0.949 119.595 118.700 -0.090 0.000 2.408 202 N HA 0.455 5.196 4.740 0.002 0.000 0.280 202 N C -0.540 174.857 175.510 -0.188 0.000 1.002 202 N CA -0.126 52.873 53.050 -0.085 0.000 0.907 202 N CB 1.536 40.002 38.487 -0.035 0.000 1.161 202 N HN 0.100 nan 8.380 nan 0.000 0.488 203 T N 1.520 116.021 114.554 -0.087 0.000 2.845 203 T HA 0.281 4.633 4.350 0.002 0.000 0.288 203 T C -0.293 174.439 174.700 0.053 0.000 0.980 203 T CA -0.206 61.841 62.100 -0.089 0.000 1.071 203 T CB 0.495 69.351 68.868 -0.019 0.000 0.941 203 T HN 0.369 nan 8.240 nan 0.000 0.487 204 H N 1.235 120.300 119.070 -0.009 0.000 2.538 204 H HA 0.453 5.011 4.556 0.002 0.000 0.353 204 H C -0.463 174.853 175.328 -0.020 0.000 1.109 204 H CA -1.123 54.928 56.048 0.005 0.000 1.192 204 H CB 1.443 31.217 29.762 0.019 0.000 1.555 204 H HN 0.297 nan 8.280 nan 0.000 0.518 205 L N 4.564 125.865 121.223 0.131 0.000 2.290 205 L HA 0.295 4.636 4.340 0.002 0.000 0.284 205 L C -0.579 176.243 176.870 -0.079 0.000 1.078 205 L CA -0.415 54.407 54.840 -0.030 0.000 0.815 205 L CB 0.647 42.764 42.059 0.098 0.000 1.162 205 L HN 0.361 nan 8.230 nan 0.000 0.435 206 L N 4.379 125.417 121.223 -0.309 0.000 2.313 206 L HA 0.559 4.901 4.340 0.002 0.000 0.283 206 L C -1.064 175.595 176.870 -0.352 0.000 1.013 206 L CA -0.629 54.072 54.840 -0.232 0.000 0.816 206 L CB 1.201 42.994 42.059 -0.443 0.000 1.236 206 L HN 0.420 nan 8.230 nan 0.000 0.419 207 Y N 0.555 120.960 120.300 0.176 0.000 2.581 207 Y HA 0.699 5.250 4.550 0.002 0.000 0.345 207 Y C 0.029 176.083 175.900 0.257 0.000 1.036 207 Y CA -0.807 57.426 58.100 0.222 0.000 1.042 207 Y CB 2.565 41.223 38.460 0.330 0.000 1.289 207 Y HN 0.603 nan 8.280 nan 0.000 0.471 208 S N 0.124 116.088 115.700 0.441 0.000 2.567 208 S HA 0.787 5.259 4.470 0.002 0.000 0.270 208 S C -1.984 172.896 174.600 0.468 0.000 1.152 208 S CA -0.904 57.485 58.200 0.316 0.000 0.835 208 S CB 1.523 64.960 63.200 0.393 0.000 1.115 208 S HN 0.956 nan 8.310 nan 0.000 0.459 209 W N 0.118 121.585 121.300 0.277 0.000 3.074 209 W HA 0.923 5.584 4.660 0.001 0.000 0.332 209 W C -1.193 175.521 176.519 0.325 0.000 1.253 209 W CA -0.685 56.840 57.345 0.300 0.000 1.180 209 W CB 0.879 30.573 29.460 0.391 0.000 1.445 209 W HN 1.199 nan 8.180 nan 0.000 0.573 210 A N 0.882 124.084 122.820 0.637 0.000 2.587 210 A HA 0.877 5.199 4.320 0.002 0.000 0.293 210 A C -0.615 177.276 177.584 0.513 0.000 1.087 210 A CA -0.449 51.882 52.037 0.491 0.000 0.692 210 A CB 1.220 20.412 19.000 0.320 0.000 1.291 210 A HN 1.610 nan 8.150 nan 0.000 0.407 211 G N -0.129 108.969 108.800 0.495 0.000 2.367 211 G HA2 0.524 4.485 3.960 0.002 0.000 0.314 211 G HA3 0.524 4.485 3.960 0.002 0.000 0.314 211 G C 0.053 175.121 174.900 0.279 0.000 1.130 211 G CA 0.248 45.617 45.100 0.447 0.000 0.864 211 G HN 1.363 nan 8.290 nan 0.000 0.486 212 T N -0.863 113.803 114.554 0.187 0.000 3.624 212 T HA 0.494 4.845 4.350 0.002 0.000 0.244 212 T C 1.376 176.146 174.700 0.117 0.000 1.063 212 T CA 0.364 62.544 62.100 0.134 0.000 1.252 212 T CB 0.971 69.890 68.868 0.086 0.000 1.021 212 T HN 0.633 nan 8.240 nan 0.000 0.590 213 A N 1.774 124.688 122.820 0.158 0.000 1.902 213 A HA 0.195 4.517 4.320 0.002 0.000 0.217 213 A C 1.144 178.808 177.584 0.134 0.000 1.181 213 A CA 0.676 52.801 52.037 0.147 0.000 0.623 213 A CB -0.352 18.760 19.000 0.186 0.000 0.818 213 A HN 0.659 nan 8.150 nan 0.000 0.443 214 I N 1.542 122.194 120.570 0.138 0.000 2.308 214 I HA 0.221 4.392 4.170 0.002 0.000 0.293 214 I C -0.490 175.688 176.117 0.101 0.000 1.078 214 I CA 0.050 61.434 61.300 0.139 0.000 1.292 214 I CB 0.118 38.183 38.000 0.107 0.000 1.423 214 I HN 0.318 nan 8.210 nan 0.000 0.493 215 Q N 8.170 128.032 119.800 0.103 0.000 2.312 215 Q HA 0.501 4.842 4.340 0.002 0.000 0.263 215 Q C -2.397 173.648 176.000 0.075 0.000 0.995 215 Q CA -1.854 53.993 55.803 0.074 0.000 0.853 215 Q CB 2.503 31.277 28.738 0.061 0.000 1.300 215 Q HN 0.364 nan 8.270 nan 0.000 0.448 216 P HA 0.078 nan 4.420 nan 0.000 0.278 216 P C 0.014 177.343 177.300 0.048 0.000 1.238 216 P CA 0.049 63.178 63.100 0.047 0.000 0.794 216 P CB 1.297 33.015 31.700 0.031 0.000 0.955 217 T N 1.020 115.605 114.554 0.052 0.000 3.391 217 T HA 0.308 4.660 4.350 0.002 0.000 0.233 217 T C 1.009 175.729 174.700 0.033 0.000 0.960 217 T CA 0.085 62.211 62.100 0.044 0.000 1.342 217 T CB -0.408 68.491 68.868 0.052 0.000 1.124 217 T HN 0.489 nan 8.240 nan 0.000 0.396 218 I N -0.263 120.328 120.570 0.035 0.000 2.892 218 I HA 0.813 4.985 4.170 0.002 0.000 0.306 218 I C -1.002 175.132 176.117 0.028 0.000 1.078 218 I CA -1.255 60.061 61.300 0.027 0.000 1.032 218 I CB 2.422 40.437 38.000 0.026 0.000 1.229 218 I HN 0.264 nan 8.210 nan 0.000 0.435 219 S N 3.238 118.949 115.700 0.018 0.000 2.532 219 S HA 0.820 5.291 4.470 0.002 0.000 0.299 219 S C -0.889 173.717 174.600 0.010 0.000 1.105 219 S CA -0.464 57.748 58.200 0.019 0.000 1.018 219 S CB 1.476 64.682 63.200 0.010 0.000 1.021 219 S HN 0.910 nan 8.310 nan 0.000 0.483 220 V N 2.195 122.132 119.914 0.038 0.000 2.777 220 V HA 0.717 4.839 4.120 0.002 0.000 0.306 220 V C -0.316 175.862 176.094 0.140 0.000 1.112 220 V CA -0.860 61.454 62.300 0.024 0.000 0.917 220 V CB 0.542 32.416 31.823 0.085 0.000 1.018 220 V HN 0.990 nan 8.190 nan 0.000 0.426 221 F N 3.013 122.964 119.950 0.002 0.000 3.034 221 F HA -0.072 4.457 4.527 0.003 0.000 0.286 221 F C 1.797 177.597 175.800 0.000 0.000 0.804 221 F CA 1.893 59.894 58.000 0.001 0.000 1.161 221 F CB -1.336 37.665 39.000 0.001 0.000 1.317 221 F HN 1.846 nan 8.300 nan 0.000 0.453 222 G N -1.135 107.723 108.800 0.096 0.000 2.159 222 G HA2 -0.181 3.781 3.960 0.002 0.000 0.256 222 G HA3 -0.181 3.781 3.960 0.002 0.000 0.256 222 G C -0.058 174.881 174.900 0.065 0.000 0.977 222 G CA -0.010 45.129 45.100 0.066 0.000 0.652 222 G HN 0.740 nan 8.290 nan 0.000 0.531 223 V N 1.320 121.287 119.914 0.089 0.000 2.394 223 V HA 0.656 4.777 4.120 0.002 0.000 0.282 223 V C 0.458 176.580 176.094 0.047 0.000 1.031 223 V CA 0.009 62.347 62.300 0.063 0.000 0.881 223 V CB 1.731 33.603 31.823 0.081 0.000 0.982 223 V HN 0.272 nan 8.190 nan 0.000 0.451 224 T N 3.985 118.554 114.554 0.024 0.000 2.779 224 T HA 0.597 4.948 4.350 0.002 0.000 0.280 224 T C 0.443 175.157 174.700 0.022 0.000 0.987 224 T CA -0.269 61.844 62.100 0.022 0.000 0.966 224 T CB 1.556 70.431 68.868 0.012 0.000 0.933 224 T HN 0.903 nan 8.240 nan 0.000 0.442 225 G N 1.224 110.050 108.800 0.042 0.000 2.502 225 G HA2 0.713 4.675 3.960 0.002 0.000 0.305 225 G HA3 0.713 4.675 3.960 0.002 0.000 0.305 225 G C -0.875 174.073 174.900 0.081 0.000 1.190 225 G CA -0.658 44.481 45.100 0.066 0.000 0.933 225 G HN 0.970 nan 8.290 nan 0.000 0.503 226 A N -0.379 122.532 122.820 0.151 0.000 2.527 226 A HA 0.928 5.249 4.320 0.002 0.000 0.293 226 A C -0.027 177.784 177.584 0.379 0.000 1.117 226 A CA -0.258 51.900 52.037 0.202 0.000 0.723 226 A CB 1.679 20.750 19.000 0.118 0.000 1.313 226 A HN 1.428 nan 8.150 nan 0.000 0.411 227 T N -1.417 113.301 114.554 0.272 0.000 2.924 227 T HA 0.620 4.971 4.350 0.002 0.000 0.291 227 T C -1.281 173.518 174.700 0.166 0.000 1.045 227 T CA -0.560 61.634 62.100 0.155 0.000 1.015 227 T CB 1.778 70.671 68.868 0.043 0.000 1.103 227 T HN 0.507 nan 8.240 nan 0.000 0.496 228 D N 1.477 121.868 120.400 -0.015 0.000 2.443 228 D HA 0.235 4.876 4.640 0.002 0.000 0.221 228 D C 1.478 177.784 176.300 0.010 0.000 1.097 228 D CA -0.481 53.546 54.000 0.045 0.000 0.865 228 D CB 1.115 41.879 40.800 -0.060 0.000 1.034 228 D HN 0.707 nan 8.370 nan 0.000 0.511 229 T N -0.237 114.347 114.554 0.050 0.000 3.113 229 T HA -0.120 4.232 4.350 0.002 0.000 0.263 229 T C 1.699 176.423 174.700 0.041 0.000 1.143 229 T CA 0.870 62.989 62.100 0.033 0.000 1.090 229 T CB -0.208 68.680 68.868 0.034 0.000 0.922 229 T HN 0.243 nan 8.240 nan 0.000 0.521 230 S N 1.425 117.165 115.700 0.066 0.000 2.453 230 S HA 0.023 4.494 4.470 0.002 0.000 0.231 230 S C 1.096 175.731 174.600 0.058 0.000 1.005 230 S CA 0.391 58.645 58.200 0.090 0.000 0.949 230 S CB -0.820 62.465 63.200 0.142 0.000 0.774 230 S HN 0.817 nan 8.310 nan 0.000 0.510 231 T N -0.569 113.998 114.554 0.022 0.000 2.942 231 T HA 0.700 5.051 4.350 0.002 0.000 0.289 231 T C -0.208 174.483 174.700 -0.016 0.000 1.044 231 T CA -1.096 61.004 62.100 0.000 0.000 1.023 231 T CB 1.004 69.858 68.868 -0.023 0.000 1.123 231 T HN 0.204 nan 8.240 nan 0.000 0.512 232 I N 2.238 122.798 120.570 -0.017 0.000 2.416 232 I HA 0.258 4.430 4.170 0.002 0.000 0.288 232 I C -2.202 173.891 176.117 -0.040 0.000 1.051 232 I CA -2.409 58.879 61.300 -0.022 0.000 1.375 232 I CB 0.770 38.762 38.000 -0.014 0.000 1.407 232 I HN 0.416 nan 8.210 nan 0.000 0.516 233 P HA -0.088 nan 4.420 nan 0.000 0.257 233 P C 0.447 177.711 177.300 -0.060 0.000 1.162 233 P CA 0.352 63.413 63.100 -0.065 0.000 0.762 233 P CB 0.247 31.915 31.700 -0.052 0.000 0.753 234 L N 1.985 123.161 121.223 -0.079 0.000 4.749 234 L HA -0.274 4.068 4.340 0.002 0.000 0.383 234 L C 1.724 178.565 176.870 -0.048 0.000 0.807 234 L CA 1.776 56.577 54.840 -0.065 0.000 2.464 234 L CB -2.380 39.650 42.059 -0.050 0.000 0.940 234 L HN 0.218 nan 8.230 nan 0.000 0.659 235 V N 0.269 120.160 119.914 -0.038 0.000 3.129 235 V HA -0.001 4.121 4.120 0.002 0.000 0.259 235 V C 1.185 177.265 176.094 -0.025 0.000 1.116 235 V CA 0.745 63.028 62.300 -0.028 0.000 1.127 235 V CB -0.213 31.597 31.823 -0.022 0.000 0.742 235 V HN 0.402 nan 8.190 nan 0.000 0.474 236 D N 0.506 120.889 120.400 -0.028 0.000 2.531 236 D HA -0.026 4.615 4.640 0.002 0.000 0.239 236 D C -1.529 174.760 176.300 -0.019 0.000 1.144 236 D CA -0.945 53.042 54.000 -0.021 0.000 0.869 236 D CB 1.757 42.544 40.800 -0.022 0.000 1.160 236 D HN 0.162 nan 8.370 nan 0.000 0.484 237 P HA -0.107 nan 4.420 nan 0.000 0.219 237 P C 0.880 178.170 177.300 -0.017 0.000 1.146 237 P CA 1.054 64.145 63.100 -0.014 0.000 0.808 237 P CB 0.205 31.899 31.700 -0.010 0.000 0.779 238 A N -0.491 122.320 122.820 -0.015 0.000 2.070 238 A HA -0.217 4.104 4.320 0.002 0.000 0.220 238 A C 1.980 179.552 177.584 -0.020 0.000 1.159 238 A CA 1.639 53.666 52.037 -0.017 0.000 0.656 238 A CB -1.583 17.412 19.000 -0.008 0.000 0.800 238 A HN 0.253 nan 8.150 nan 0.000 0.453 239 N N -0.353 118.334 118.700 -0.021 0.000 2.309 239 N HA -0.015 4.726 4.740 0.002 0.000 0.182 239 N C 1.700 177.198 175.510 -0.020 0.000 1.018 239 N CA 0.817 53.853 53.050 -0.022 0.000 0.876 239 N CB -0.103 38.365 38.487 -0.032 0.000 0.972 239 N HN 0.541 nan 8.380 nan 0.000 0.434 240 A N 0.340 123.147 122.820 -0.021 0.000 1.942 240 A HA 0.179 4.500 4.320 0.002 0.000 0.209 240 A C 1.842 179.411 177.584 -0.025 0.000 1.214 240 A CA 0.215 52.240 52.037 -0.020 0.000 0.686 240 A CB -0.085 18.905 19.000 -0.018 0.000 0.871 240 A HN 0.093 nan 8.150 nan 0.000 0.460 241 L N -0.347 120.860 121.223 -0.028 0.000 2.492 241 L HA 0.106 4.448 4.340 0.002 0.000 0.223 241 L C 0.035 176.874 176.870 -0.050 0.000 1.132 241 L CA 0.408 55.227 54.840 -0.036 0.000 0.850 241 L CB 0.151 42.189 42.059 -0.034 0.000 0.966 241 L HN 0.262 nan 8.230 nan 0.000 0.454 242 D N 0.068 120.439 120.400 -0.048 0.000 2.402 242 D HA 0.170 4.812 4.640 0.002 0.000 0.252 242 D C -1.896 174.376 176.300 -0.046 0.000 1.294 242 D CA -1.986 51.977 54.000 -0.062 0.000 0.948 242 D CB 1.823 42.581 40.800 -0.069 0.000 1.202 242 D HN -0.198 nan 8.370 nan 0.000 0.561 243 P HA -0.107 nan 4.420 nan 0.000 0.228 243 P C 0.974 178.257 177.300 -0.029 0.000 1.151 243 P CA 0.543 63.624 63.100 -0.032 0.000 0.770 243 P CB 0.207 31.887 31.700 -0.034 0.000 0.786 244 S N -1.681 113.994 115.700 -0.042 0.000 2.489 244 S HA -0.065 4.407 4.470 0.002 0.000 0.228 244 S C 1.800 176.395 174.600 -0.008 0.000 0.995 244 S CA 1.079 59.257 58.200 -0.036 0.000 0.934 244 S CB -1.612 61.554 63.200 -0.058 0.000 0.771 244 S HN 0.095 nan 8.310 nan 0.000 0.522 245 T N 3.294 117.847 114.554 -0.002 0.000 2.622 245 T HA -0.010 4.341 4.350 0.002 0.000 0.266 245 T C 1.586 176.327 174.700 0.068 0.000 1.047 245 T CA 1.395 63.510 62.100 0.026 0.000 1.159 245 T CB -0.462 68.412 68.868 0.009 0.000 0.863 245 T HN 0.196 nan 8.240 nan 0.000 0.422 246 L N 0.992 122.251 121.223 0.060 0.000 2.109 246 L HA 0.218 4.560 4.340 0.002 0.000 0.207 246 L C 2.811 179.754 176.870 0.122 0.000 1.086 246 L CA 1.254 56.166 54.840 0.119 0.000 0.760 246 L CB -1.663 40.441 42.059 0.076 0.000 0.910 246 L HN 0.271 nan 8.230 nan 0.000 0.437 247 A N -0.750 122.097 122.820 0.044 0.000 1.940 247 A HA -0.177 4.145 4.320 0.002 0.000 0.219 247 A C 2.279 179.835 177.584 -0.047 0.000 1.176 247 A CA 1.557 53.593 52.037 -0.003 0.000 0.631 247 A CB -0.602 18.384 19.000 -0.025 0.000 0.814 247 A HN 0.414 nan 8.150 nan 0.000 0.446 248 L N -2.062 119.149 121.223 -0.021 0.000 2.341 248 L HA 0.000 4.342 4.340 0.002 0.000 0.214 248 L C 2.292 179.135 176.870 -0.045 0.000 1.115 248 L CA 0.632 55.434 54.840 -0.064 0.000 0.820 248 L CB -0.330 41.722 42.059 -0.012 0.000 0.944 248 L HN 0.529 nan 8.230 nan 0.000 0.452 249 F N 0.868 120.786 119.950 -0.053 0.000 2.259 249 F HA -0.005 4.523 4.527 0.002 0.000 0.298 249 F C 2.062 177.831 175.800 -0.052 0.000 1.088 249 F CA 1.285 59.263 58.000 -0.037 0.000 1.358 249 F CB -0.514 38.474 39.000 -0.019 0.000 1.040 249 F HN -0.059 nan 8.300 nan 0.000 0.505 250 G N -0.442 108.128 108.800 -0.383 0.000 2.394 250 G HA2 -0.234 3.728 3.960 0.002 0.000 0.214 250 G HA3 -0.234 3.728 3.960 0.002 0.000 0.214 250 G C 1.657 176.354 174.900 -0.337 0.000 1.176 250 G CA 1.320 46.186 45.100 -0.389 0.000 0.786 250 G HN 0.462 nan 8.290 nan 0.000 0.533 251 T N -1.064 113.291 114.554 -0.331 0.000 2.867 251 T HA 0.066 4.418 4.350 0.002 0.000 0.268 251 T C 2.419 176.894 174.700 -0.375 0.000 1.057 251 T CA 1.589 63.396 62.100 -0.489 0.000 1.136 251 T CB -0.512 67.768 68.868 -0.980 0.000 0.874 251 T HN 0.224 nan 8.240 nan 0.000 0.466 252 G N 0.796 109.399 108.800 -0.328 0.000 2.443 252 G HA2 -0.094 3.867 3.960 0.002 0.000 0.219 252 G HA3 -0.094 3.867 3.960 0.002 0.000 0.219 252 G C 1.611 176.363 174.900 -0.246 0.000 1.131 252 G CA 1.152 46.114 45.100 -0.231 0.000 0.775 252 G HN 0.541 nan 8.290 nan 0.000 0.547 253 T N 0.556 114.877 114.554 -0.389 0.000 2.896 253 T HA -0.023 4.329 4.350 0.002 0.000 0.263 253 T C 2.570 177.141 174.700 -0.215 0.000 1.050 253 T CA 0.811 62.708 62.100 -0.339 0.000 1.140 253 T CB -0.025 68.552 68.868 -0.485 0.000 0.877 253 T HN 0.066 nan 8.240 nan 0.000 0.457 254 V N 1.604 121.392 119.914 -0.210 0.000 2.295 254 V HA -0.207 3.914 4.120 0.002 0.000 0.246 254 V C 2.483 178.489 176.094 -0.146 0.000 1.049 254 V CA 1.756 63.923 62.300 -0.221 0.000 1.024 254 V CB -0.552 31.139 31.823 -0.220 0.000 0.648 254 V HN 0.454 nan 8.190 nan 0.000 0.447 255 M N -0.783 118.784 119.600 -0.056 0.000 2.080 255 M HA -0.177 4.305 4.480 0.002 0.000 0.260 255 M C 2.210 178.493 176.300 -0.028 0.000 1.068 255 M CA 1.698 56.992 55.300 -0.009 0.000 1.109 255 M CB -0.462 32.149 32.600 0.018 0.000 1.342 255 M HN 0.204 nan 8.290 nan 0.000 0.405 256 V N 0.803 120.689 119.914 -0.046 0.000 2.469 256 V HA -0.281 3.840 4.120 0.002 0.000 0.251 256 V C 1.808 177.883 176.094 -0.032 0.000 1.064 256 V CA 1.600 63.883 62.300 -0.029 0.000 1.066 256 V CB -0.749 31.055 31.823 -0.033 0.000 0.667 256 V HN 0.502 nan 8.190 nan 0.000 0.461 257 N N -0.202 118.461 118.700 -0.060 0.000 2.467 257 N HA -0.012 4.730 4.740 0.002 0.000 0.184 257 N C 1.282 176.765 175.510 -0.046 0.000 1.106 257 N CA 0.374 53.390 53.050 -0.057 0.000 0.892 257 N CB 0.080 38.516 38.487 -0.086 0.000 0.969 257 N HN 0.311 nan 8.380 nan 0.000 0.454 258 R N 0.056 120.531 120.500 -0.041 0.000 2.466 258 R HA 0.165 4.506 4.340 0.002 0.000 0.279 258 R C 0.669 176.973 176.300 0.007 0.000 0.976 258 R CA -0.273 55.817 56.100 -0.015 0.000 1.081 258 R CB -0.254 30.039 30.300 -0.012 0.000 1.215 258 R HN 0.160 nan 8.270 nan 0.000 0.546 259 G N 1.146 109.949 108.800 0.005 0.000 2.179 259 G HA2 -0.337 3.624 3.960 0.002 0.000 0.257 259 G HA3 -0.337 3.624 3.960 0.002 0.000 0.257 259 G C 0.819 175.733 174.900 0.023 0.000 1.010 259 G CA 0.840 45.949 45.100 0.015 0.000 0.736 259 G HN 0.432 nan 8.290 nan 0.000 0.513 260 S N -0.573 115.141 115.700 0.023 0.000 2.527 260 S HA 0.443 4.914 4.470 0.002 0.000 0.222 260 S C 2.080 176.702 174.600 0.036 0.000 0.985 260 S CA 1.152 59.372 58.200 0.034 0.000 0.921 260 S CB 0.107 63.329 63.200 0.037 0.000 0.772 260 S HN 2.503 nan 8.310 nan 0.000 0.529 261 G N 1.413 110.230 108.800 0.029 0.000 2.601 261 G HA2 -0.260 3.701 3.960 0.002 0.000 0.252 261 G HA3 -0.260 3.701 3.960 0.002 0.000 0.252 261 G C -0.746 174.177 174.900 0.039 0.000 1.294 261 G CA -0.237 44.883 45.100 0.033 0.000 0.912 261 G HN 0.691 nan 8.290 nan 0.000 0.574 262 Q N 1.353 121.181 119.800 0.047 0.000 2.333 262 Q HA 0.348 4.690 4.340 0.002 0.000 0.299 262 Q C 0.875 176.916 176.000 0.068 0.000 1.067 262 Q CA 1.186 57.024 55.803 0.058 0.000 0.943 262 Q CB 0.235 29.009 28.738 0.059 0.000 1.233 262 Q HN 0.876 nan 8.270 nan 0.000 0.401 263 N N 0.584 119.330 118.700 0.077 0.000 3.308 263 N HA 0.081 4.823 4.740 0.002 0.000 0.276 263 N C -1.202 174.374 175.510 0.110 0.000 1.533 263 N CA -0.483 52.617 53.050 0.084 0.000 0.878 263 N CB 0.793 39.307 38.487 0.046 0.000 1.566 263 N HN 0.522 nan 8.380 nan 0.000 0.546 264 D N -2.770 117.703 120.400 0.121 0.000 2.479 264 D HA 0.297 4.939 4.640 0.002 0.000 0.218 264 D C 1.107 177.463 176.300 0.095 0.000 1.177 264 D CA 0.545 54.645 54.000 0.167 0.000 0.830 264 D CB 0.013 40.982 40.800 0.282 0.000 1.014 264 D HN 1.018 nan 8.370 nan 0.000 0.503 265 G N -0.879 107.921 108.800 0.000 0.000 2.278 265 G HA2 -0.260 3.702 3.960 0.002 0.000 0.210 265 G HA3 -0.260 3.702 3.960 0.002 0.000 0.210 265 G C 0.708 175.473 174.900 -0.224 0.000 1.000 265 G CA 0.136 45.171 45.100 -0.109 0.000 0.635 265 G HN 0.350 nan 8.290 nan 0.000 0.495 266 V N -0.218 119.573 119.914 -0.205 0.000 3.332 266 V HA 0.399 4.520 4.120 0.002 0.000 0.263 266 V C 0.174 176.171 176.094 -0.162 0.000 1.562 266 V CA 1.074 63.213 62.300 -0.268 0.000 1.040 266 V CB 1.698 33.225 31.823 -0.494 0.000 0.857 266 V HN 0.397 nan 8.190 nan 0.000 0.428 267 V N 1.195 121.051 119.914 -0.097 0.000 2.638 267 V HA 0.552 4.673 4.120 0.002 0.000 0.306 267 V C 0.082 176.213 176.094 0.062 0.000 1.052 267 V CA -0.498 61.801 62.300 -0.002 0.000 0.885 267 V CB 1.974 33.820 31.823 0.039 0.000 0.999 267 V HN 0.394 nan 8.190 nan 0.000 0.424 268 S N 3.636 119.377 115.700 0.067 0.000 2.614 268 S HA 0.304 4.776 4.470 0.002 0.000 0.265 268 S C 1.053 175.717 174.600 0.107 0.000 1.303 268 S CA -0.176 58.072 58.200 0.081 0.000 1.000 268 S CB 1.189 64.431 63.200 0.070 0.000 0.935 268 S HN 0.770 nan 8.310 nan 0.000 0.551 269 K N -0.122 120.341 120.400 0.105 0.000 2.057 269 K HA -0.098 4.224 4.320 0.002 0.000 0.207 269 K C 2.055 178.728 176.600 0.121 0.000 1.049 269 K CA 1.594 57.952 56.287 0.119 0.000 0.931 269 K CB -0.634 31.924 32.500 0.096 0.000 0.714 269 K HN 0.772 nan 8.250 nan 0.000 0.440 270 c N 0.099 118.760 118.600 0.101 0.000 2.422 270 c HA -0.054 4.518 4.570 0.002 0.000 0.279 270 c C 2.963 177.127 174.090 0.124 0.000 1.305 270 c CA 1.229 57.619 56.329 0.101 0.000 1.757 270 c CB -0.717 41.842 42.510 0.081 0.000 1.962 270 c HN 0.600 nan 8.230 nan 0.000 0.499 271 S N 0.145 115.921 115.700 0.126 0.000 2.436 271 S HA 0.074 4.545 4.470 0.002 0.000 0.228 271 S C 1.878 176.605 174.600 0.211 0.000 1.014 271 S CA 1.090 59.377 58.200 0.146 0.000 0.950 271 S CB -0.159 63.103 63.200 0.103 0.000 0.784 271 S HN 0.595 nan 8.310 nan 0.000 0.504 272 A N 1.019 123.964 122.820 0.208 0.000 2.119 272 A HA 0.355 4.676 4.320 0.002 0.000 0.216 272 A C 0.725 178.522 177.584 0.355 0.000 1.152 272 A CA 0.012 52.211 52.037 0.269 0.000 0.708 272 A CB -0.428 18.702 19.000 0.217 0.000 0.805 272 A HN 0.533 nan 8.150 nan 0.000 0.460 273 L N 0.039 121.424 121.223 0.270 0.000 2.513 273 L HA 0.286 4.627 4.340 0.002 0.000 0.272 273 L C -0.287 176.716 176.870 0.221 0.000 1.187 273 L CA 0.261 55.236 54.840 0.225 0.000 0.895 273 L CB -0.184 41.965 42.059 0.151 0.000 1.147 273 L HN 0.455 nan 8.230 nan 0.000 0.483 274 Y N 2.880 123.193 120.300 0.021 0.000 2.474 274 Y HA 0.491 5.043 4.550 0.003 0.000 0.326 274 Y C 0.433 176.327 175.900 -0.009 0.000 1.160 274 Y CA 0.017 58.053 58.100 -0.105 0.000 1.056 274 Y CB 1.203 39.448 38.460 -0.358 0.000 1.330 274 Y HN 0.770 nan 8.280 nan 0.000 0.447 275 G N 4.181 112.610 108.800 -0.619 0.000 2.614 275 G HA2 -0.391 3.571 3.960 0.002 0.000 0.303 275 G HA3 -0.391 3.571 3.960 0.002 0.000 0.303 275 G C -0.264 174.521 174.900 -0.192 0.000 1.270 275 G CA 0.555 45.337 45.100 -0.531 0.000 0.988 275 G HN 1.109 nan 8.290 nan 0.000 0.551 276 Q N 0.043 119.753 119.800 -0.150 0.000 2.344 276 Q HA 0.498 4.840 4.340 0.002 0.000 0.253 276 Q C -0.070 176.036 176.000 0.176 0.000 1.050 276 Q CA -0.613 55.191 55.803 0.003 0.000 0.912 276 Q CB 0.839 29.561 28.738 -0.028 0.000 1.258 276 Q HN 0.607 nan 8.270 nan 0.000 0.443 277 V N 7.277 127.287 119.914 0.159 0.000 2.397 277 V HA -0.021 4.101 4.120 0.002 0.000 0.262 277 V C 1.185 177.419 176.094 0.232 0.000 1.047 277 V CA 0.163 62.597 62.300 0.222 0.000 1.003 277 V CB 0.269 32.191 31.823 0.165 0.000 1.037 277 V HN 0.953 nan 8.190 nan 0.000 0.480 278 L N 3.331 124.751 121.223 0.329 0.000 2.156 278 L HA 0.102 4.443 4.340 0.002 0.000 0.208 278 L C 1.028 177.975 176.870 0.128 0.000 1.095 278 L CA 1.183 56.176 54.840 0.256 0.000 0.770 278 L CB 0.110 42.359 42.059 0.317 0.000 0.914 278 L HN 0.750 nan 8.230 nan 0.000 0.439 279 S N -1.868 113.926 115.700 0.156 0.000 2.606 279 S HA 0.190 4.661 4.470 0.002 0.000 0.290 279 S C 0.054 174.666 174.600 0.021 0.000 1.103 279 S CA -0.145 58.018 58.200 -0.061 0.000 0.870 279 S CB 1.055 63.974 63.200 -0.468 0.000 1.077 279 S HN 0.162 nan 8.310 nan 0.000 0.448 280 T N 0.300 114.821 114.554 -0.054 0.000 3.145 280 T HA 0.319 4.671 4.350 0.002 0.000 0.281 280 T C 0.944 175.596 174.700 -0.080 0.000 1.003 280 T CA 0.227 62.343 62.100 0.027 0.000 0.901 280 T CB 0.253 69.161 68.868 0.066 0.000 1.112 280 T HN 0.316 nan 8.240 nan 0.000 0.535 281 S N 0.542 116.068 115.700 -0.291 0.000 2.548 281 S HA 0.269 4.740 4.470 0.002 0.000 0.215 281 S C -0.185 174.189 174.600 -0.377 0.000 0.976 281 S CA -0.536 57.478 58.200 -0.310 0.000 0.908 281 S CB -0.322 62.675 63.200 -0.339 0.000 0.781 281 S HN 0.590 nan 8.310 nan 0.000 0.519 282 Y N 3.072 123.169 120.300 -0.339 0.000 2.805 282 Y HA 0.022 4.574 4.550 0.004 0.000 0.331 282 Y C 0.933 176.568 175.900 -0.441 0.000 1.241 282 Y CA -0.146 57.538 58.100 -0.694 0.000 1.546 282 Y CB -0.103 37.511 38.460 -1.410 0.000 1.248 282 Y HN -0.039 nan 8.280 nan 0.000 0.559 283 K N 4.485 124.750 120.400 -0.225 0.000 2.278 283 K HA 0.075 4.396 4.320 0.002 0.000 0.237 283 K C -1.195 175.522 176.600 0.196 0.000 1.229 283 K CA -0.122 56.165 56.287 -0.001 0.000 1.155 283 K CB -0.021 32.491 32.500 0.019 0.000 1.590 283 K HN 0.436 nan 8.250 nan 0.000 0.290 284 W N 1.424 122.814 121.300 0.150 0.000 2.844 284 W HA 0.187 4.849 4.660 0.004 0.000 0.340 284 W C 0.203 176.795 176.519 0.121 0.000 1.093 284 W CA -1.805 55.611 57.345 0.119 0.000 1.212 284 W CB 0.647 30.183 29.460 0.126 0.000 1.422 284 W HN 0.331 nan 8.180 nan 0.000 0.515 285 N N -0.672 118.213 118.700 0.309 0.000 2.448 285 N HA 0.123 4.865 4.740 0.002 0.000 0.274 285 N C 0.879 176.532 175.510 0.238 0.000 1.239 285 N CA -0.180 53.006 53.050 0.227 0.000 0.982 285 N CB 0.422 38.998 38.487 0.147 0.000 1.199 285 N HN 0.430 nan 8.380 nan 0.000 0.576 286 H N -0.912 118.215 119.070 0.096 0.000 2.387 286 H HA 0.051 4.608 4.556 0.002 0.000 0.299 286 H C 1.273 176.639 175.328 0.064 0.000 1.099 286 H CA 1.827 57.941 56.048 0.110 0.000 1.315 286 H CB -0.007 29.791 29.762 0.059 0.000 1.380 286 H HN 0.476 nan 8.280 nan 0.000 0.513 287 L N -0.417 120.811 121.223 0.007 0.000 2.341 287 L HA -0.054 4.288 4.340 0.002 0.000 0.214 287 L C 1.503 178.204 176.870 -0.281 0.000 1.115 287 L CA 0.557 55.289 54.840 -0.180 0.000 0.820 287 L CB -0.156 41.817 42.059 -0.143 0.000 0.944 287 L HN 0.263 nan 8.230 nan 0.000 0.452 288 D N 0.716 120.984 120.400 -0.221 0.000 2.218 288 D HA -0.169 4.473 4.640 0.002 0.000 0.204 288 D C 1.896 177.763 176.300 -0.721 0.000 0.976 288 D CA 0.972 54.746 54.000 -0.377 0.000 0.853 288 D CB 0.082 40.732 40.800 -0.249 0.000 0.939 288 D HN 0.405 nan 8.370 nan 0.000 0.481 289 E N 0.227 120.074 120.200 -0.589 0.000 2.153 289 E HA -0.118 4.233 4.350 0.002 0.000 0.194 289 E C 1.581 177.806 176.600 -0.625 0.000 0.988 289 E CA 0.657 56.671 56.400 -0.644 0.000 0.811 289 E CB -0.051 29.508 29.700 -0.236 0.000 0.746 289 E HN 0.488 nan 8.360 nan 0.000 0.466 290 I N -2.316 117.841 120.570 -0.687 0.000 3.816 290 I HA 0.334 4.506 4.170 0.002 0.000 0.334 290 I C 0.020 175.929 176.117 -0.347 0.000 1.551 290 I CA -0.544 60.405 61.300 -0.585 0.000 1.153 290 I CB 0.154 37.533 38.000 -1.034 0.000 1.197 290 I HN -0.132 nan 8.210 nan 0.000 0.439 291 N N 2.021 120.520 118.700 -0.336 0.000 2.725 291 N HA -0.200 4.541 4.740 0.002 0.000 0.249 291 N C -0.414 174.994 175.510 -0.170 0.000 1.103 291 N CA 0.813 53.749 53.050 -0.189 0.000 0.707 291 N CB -0.549 37.928 38.487 -0.016 0.000 1.043 291 N HN 0.594 nan 8.380 nan 0.000 0.553 292 Q N 0.673 120.307 119.800 -0.278 0.000 2.261 292 Q HA 0.456 4.797 4.340 0.002 0.000 0.252 292 Q C 0.584 176.430 176.000 -0.258 0.000 0.915 292 Q CA -0.313 55.317 55.803 -0.288 0.000 0.915 292 Q CB 0.940 29.474 28.738 -0.339 0.000 1.204 292 Q HN 0.399 nan 8.270 nan 0.000 0.421 293 L N 3.659 124.695 121.223 -0.313 0.000 2.318 293 L HA -0.192 4.149 4.340 0.002 0.000 0.699 293 L C -0.349 176.305 176.870 -0.360 0.000 1.315 293 L CA -0.245 54.422 54.840 -0.288 0.000 1.352 293 L CB -1.070 40.874 42.059 -0.192 0.000 2.168 293 L HN 0.857 nan 8.230 nan 0.000 0.915 294 L N 0.148 120.989 121.223 -0.637 0.000 3.660 294 L HA -0.271 4.071 4.340 0.002 0.000 0.440 294 L C 1.398 177.901 176.870 -0.612 0.000 1.262 294 L CA 1.101 55.314 54.840 -1.045 0.000 0.837 294 L CB -1.615 40.119 42.059 -0.542 0.000 1.689 294 L HN 0.965 nan 8.230 nan 0.000 0.890 295 G N -1.222 107.332 108.800 -0.410 0.000 2.179 295 G HA2 -0.255 3.707 3.960 0.002 0.000 0.257 295 G HA3 -0.255 3.707 3.960 0.002 0.000 0.257 295 G C 0.130 174.985 174.900 -0.075 0.000 1.010 295 G CA 0.142 45.207 45.100 -0.058 0.000 0.736 295 G HN 0.394 nan 8.290 nan 0.000 0.513 296 V N 0.717 120.556 119.914 -0.125 0.000 2.481 296 V HA 0.843 4.965 4.120 0.002 0.000 0.286 296 V C 0.620 176.673 176.094 -0.067 0.000 1.042 296 V CA 0.200 62.452 62.300 -0.079 0.000 0.928 296 V CB 1.444 33.216 31.823 -0.084 0.000 0.986 296 V HN 0.853 nan 8.190 nan 0.000 0.462 297 R N 2.597 123.080 120.500 -0.028 0.000 2.663 297 R HA 0.692 5.033 4.340 0.002 0.000 0.267 297 R C -0.051 176.267 176.300 0.030 0.000 1.038 297 R CA -0.700 55.400 56.100 0.000 0.000 0.886 297 R CB 1.232 31.538 30.300 0.009 0.000 1.249 297 R HN 0.779 nan 8.270 nan 0.000 0.463 298 G N 0.118 108.949 108.800 0.052 0.000 2.630 298 G HA2 0.289 4.251 3.960 0.002 0.000 0.236 298 G HA3 0.289 4.251 3.960 0.002 0.000 0.236 298 G C 0.949 175.884 174.900 0.058 0.000 1.248 298 G CA -0.227 44.902 45.100 0.048 0.000 0.844 298 G HN 0.817 nan 8.290 nan 0.000 0.588 299 A N 0.797 123.640 122.820 0.038 0.000 2.076 299 A HA -0.119 4.202 4.320 0.002 0.000 0.220 299 A C 1.997 179.610 177.584 0.049 0.000 1.160 299 A CA 1.770 53.830 52.037 0.037 0.000 0.653 299 A CB -0.330 18.682 19.000 0.020 0.000 0.801 299 A HN 0.749 nan 8.150 nan 0.000 0.455 300 N N -0.580 118.153 118.700 0.056 0.000 2.299 300 N HA 0.338 5.079 4.740 0.002 0.000 0.187 300 N C 0.463 176.027 175.510 0.090 0.000 1.099 300 N CA 0.236 53.320 53.050 0.057 0.000 0.867 300 N CB 0.148 38.657 38.487 0.037 0.000 0.974 300 N HN 0.436 nan 8.380 nan 0.000 0.477 301 A N 1.067 123.978 122.820 0.153 0.000 2.425 301 A HA 0.203 4.524 4.320 0.002 0.000 0.249 301 A C 0.132 177.901 177.584 0.307 0.000 1.084 301 A CA -0.205 52.004 52.037 0.286 0.000 0.781 301 A CB 0.327 19.578 19.000 0.418 0.000 1.019 301 A HN 0.130 nan 8.150 nan 0.000 0.490 302 E N 0.584 121.016 120.200 0.386 0.000 2.371 302 E HA 0.238 4.589 4.350 0.002 0.000 0.257 302 E C -0.360 176.562 176.600 0.537 0.000 1.134 302 E CA -0.203 56.414 56.400 0.361 0.000 0.919 302 E CB 0.527 30.338 29.700 0.186 0.000 1.025 302 E HN 0.591 nan 8.360 nan 0.000 0.438 303 D N 2.340 122.914 120.400 0.290 0.000 2.342 303 D HA 0.021 4.663 4.640 0.002 0.000 0.260 303 D C -1.637 174.766 176.300 0.171 0.000 1.278 303 D CA -2.009 52.095 54.000 0.174 0.000 0.910 303 D CB 0.826 41.688 40.800 0.103 0.000 1.079 303 D HN 0.121 nan 8.370 nan 0.000 0.496 304 P HA -0.135 nan 4.420 nan 0.000 0.221 304 P C 1.452 178.719 177.300 -0.055 0.000 1.150 304 P CA 0.357 63.307 63.100 -0.251 0.000 0.800 304 P CB 0.485 31.737 31.700 -0.747 0.000 0.787 305 V N 0.993 120.900 119.914 -0.012 0.000 2.379 305 V HA -0.169 3.952 4.120 0.002 0.000 0.245 305 V C 2.900 179.030 176.094 0.060 0.000 1.044 305 V CA 2.080 64.401 62.300 0.035 0.000 1.036 305 V CB -1.639 30.200 31.823 0.027 0.000 0.664 305 V HN 0.101 nan 8.190 nan 0.000 0.453 306 A N -0.220 122.634 122.820 0.057 0.000 1.933 306 A HA -0.140 4.181 4.320 0.002 0.000 0.218 306 A C 2.390 180.016 177.584 0.070 0.000 1.175 306 A CA 1.928 54.004 52.037 0.065 0.000 0.628 306 A CB -0.612 18.422 19.000 0.056 0.000 0.814 306 A HN 0.327 nan 8.150 nan 0.000 0.444 307 V N 0.178 120.120 119.914 0.047 0.000 2.343 307 V HA -0.258 3.864 4.120 0.002 0.000 0.247 307 V C 2.406 178.495 176.094 -0.008 0.000 1.051 307 V CA 2.034 64.304 62.300 -0.051 0.000 1.036 307 V CB -0.602 31.132 31.823 -0.148 0.000 0.654 307 V HN 0.579 nan 8.190 nan 0.000 0.451 308 I N -0.466 120.180 120.570 0.127 0.000 2.315 308 I HA -0.221 3.951 4.170 0.002 0.000 0.248 308 I C 2.738 178.981 176.117 0.210 0.000 1.117 308 I CA 1.505 62.961 61.300 0.260 0.000 1.404 308 I CB -0.429 37.732 38.000 0.268 0.000 1.071 308 I HN 0.230 nan 8.210 nan 0.000 0.419 309 R N 0.699 121.297 120.500 0.163 0.000 2.073 309 R HA -0.162 4.179 4.340 0.002 0.000 0.234 309 R C 2.212 178.641 176.300 0.216 0.000 1.134 309 R CA 2.091 58.305 56.100 0.190 0.000 0.952 309 R CB -0.339 30.080 30.300 0.199 0.000 0.850 309 R HN 0.228 nan 8.270 nan 0.000 0.433 310 T N 0.077 114.756 114.554 0.209 0.000 2.833 310 T HA -0.173 4.179 4.350 0.002 0.000 0.269 310 T C 1.548 176.284 174.700 0.060 0.000 1.054 310 T CA 1.337 63.537 62.100 0.167 0.000 1.135 310 T CB -0.367 68.580 68.868 0.131 0.000 0.869 310 T HN 0.454 nan 8.240 nan 0.000 0.466 311 H N 0.554 119.619 119.070 -0.007 0.000 2.395 311 H HA 0.108 4.665 4.556 0.002 0.000 0.299 311 H C 2.441 177.740 175.328 -0.049 0.000 1.070 311 H CA 1.069 57.108 56.048 -0.015 0.000 1.356 311 H CB -0.020 29.834 29.762 0.154 0.000 1.401 311 H HN 0.362 nan 8.280 nan 0.000 0.524 312 A N 1.102 123.886 122.820 -0.060 0.000 1.940 312 A HA -0.258 4.063 4.320 0.002 0.000 0.219 312 A C 2.211 179.643 177.584 -0.253 0.000 1.176 312 A CA 1.964 53.915 52.037 -0.143 0.000 0.631 312 A CB -0.750 18.219 19.000 -0.051 0.000 0.814 312 A HN 0.606 nan 8.150 nan 0.000 0.446 313 N N -0.665 117.819 118.700 -0.359 0.000 2.270 313 N HA -0.145 4.596 4.740 0.002 0.000 0.181 313 N C 1.894 177.220 175.510 -0.307 0.000 1.016 313 N CA 1.302 54.049 53.050 -0.504 0.000 0.870 313 N CB -0.249 37.596 38.487 -1.070 0.000 0.979 313 N HN 0.507 nan 8.380 nan 0.000 0.431 314 R N 0.215 120.562 120.500 -0.255 0.000 2.096 314 R HA -0.038 4.303 4.340 0.002 0.000 0.235 314 R C 1.836 178.013 176.300 -0.205 0.000 1.127 314 R CA 0.977 56.966 56.100 -0.185 0.000 0.968 314 R CB -0.232 29.972 30.300 -0.160 0.000 0.861 314 R HN 0.301 nan 8.270 nan 0.000 0.440 315 L N 0.834 121.869 121.223 -0.313 0.000 2.027 315 L HA -0.159 4.182 4.340 0.002 0.000 0.206 315 L C 2.762 179.569 176.870 -0.104 0.000 1.074 315 L CA 1.610 56.324 54.840 -0.209 0.000 0.745 315 L CB -0.499 41.416 42.059 -0.240 0.000 0.898 315 L HN 0.249 nan 8.230 nan 0.000 0.433 316 K N 0.791 121.106 120.400 -0.141 0.000 2.032 316 K HA -0.206 4.116 4.320 0.002 0.000 0.209 316 K C 2.094 178.645 176.600 -0.082 0.000 1.048 316 K CA 1.520 57.737 56.287 -0.115 0.000 0.927 316 K CB -0.155 32.254 32.500 -0.152 0.000 0.712 316 K HN 0.237 nan 8.250 nan 0.000 0.441 317 L N 0.243 121.414 121.223 -0.086 0.000 2.275 317 L HA -0.100 4.242 4.340 0.002 0.000 0.215 317 L C 2.380 179.246 176.870 -0.008 0.000 1.119 317 L CA 0.872 55.685 54.840 -0.045 0.000 0.790 317 L CB -0.371 41.662 42.059 -0.043 0.000 0.919 317 L HN 0.295 nan 8.230 nan 0.000 0.443 318 A N -0.439 122.386 122.820 0.008 0.000 2.169 318 A HA 0.265 4.587 4.320 0.002 0.000 0.212 318 A C 1.736 179.350 177.584 0.050 0.000 1.153 318 A CA 0.821 52.891 52.037 0.056 0.000 0.756 318 A CB -0.265 18.807 19.000 0.120 0.000 0.813 318 A HN 0.503 nan 8.150 nan 0.000 0.471 319 G N -1.331 107.480 108.800 0.018 0.000 2.131 319 G HA2 -0.074 3.887 3.960 0.002 0.000 0.223 319 G HA3 -0.074 3.887 3.960 0.002 0.000 0.223 319 G C 0.280 175.194 174.900 0.023 0.000 0.990 319 G CA 0.577 45.682 45.100 0.009 0.000 0.671 319 G HN 1.689 nan 8.290 nan 0.000 0.521 320 V N 0.000 119.942 119.914 0.047 0.000 2.409 320 V HA 0.000 4.121 4.120 0.002 0.000 0.244 320 V CA 0.000 62.386 62.300 0.144 0.000 1.235 320 V CB 0.000 31.982 31.823 0.265 0.000 1.184 320 V HN 0.000 nan 8.190 nan 0.000 0.556