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 1ys2_1_X 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 GGVTGATDTS 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 0.000 177.589 177.584 0.008 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 0.084 120.497 120.400 0.022 0.000 2.970 2 D HA 0.337 4.962 4.640 -0.024 0.000 0.344 2 D C -0.786 175.544 176.300 0.050 0.000 1.365 2 D CA -0.444 53.577 54.000 0.034 0.000 0.910 2 D CB 0.250 41.073 40.800 0.039 0.000 1.445 2 D HN 0.116 nan 8.370 nan 0.000 0.532 3 N N -0.997 117.741 118.700 0.063 0.000 2.328 3 N HA 0.072 4.797 4.740 -0.024 0.000 0.247 3 N C 0.259 175.819 175.510 0.083 0.000 1.165 3 N CA -0.193 52.889 53.050 0.054 0.000 0.873 3 N CB -0.113 38.387 38.487 0.023 0.000 1.125 3 N HN 0.326 nan 8.380 nan 0.000 0.513 4 Y N 1.720 122.014 120.300 -0.010 0.000 2.193 4 Y HA -0.195 4.340 4.550 -0.025 0.000 0.285 4 Y C 1.774 177.668 175.900 -0.011 0.000 1.166 4 Y CA 1.789 59.884 58.100 -0.008 0.000 1.181 4 Y CB 0.129 38.586 38.460 -0.004 0.000 0.976 4 Y HN 0.143 nan 8.280 nan 0.000 0.520 5 A N -0.375 122.445 122.820 0.001 0.000 2.423 5 A HA 0.617 4.922 4.320 -0.024 0.000 0.246 5 A C 0.940 178.485 177.584 -0.065 0.000 1.278 5 A CA 0.195 52.182 52.037 -0.083 0.000 0.903 5 A CB -1.013 17.996 19.000 0.015 0.000 0.997 5 A HN 0.377 nan 8.150 nan 0.000 0.510 6 A N 1.124 123.914 122.820 -0.051 0.000 2.454 6 A HA 0.518 4.823 4.320 -0.024 0.000 0.260 6 A C 0.756 178.300 177.584 -0.066 0.000 1.106 6 A CA 0.642 52.653 52.037 -0.044 0.000 0.780 6 A CB -0.374 18.607 19.000 -0.031 0.000 1.044 6 A HN 0.682 nan 8.150 nan 0.000 0.498 7 T N -0.263 114.257 114.554 -0.057 0.000 2.942 7 T HA 0.496 4.832 4.350 -0.024 0.000 0.289 7 T C 1.017 175.662 174.700 -0.092 0.000 1.044 7 T CA -0.675 61.387 62.100 -0.063 0.000 1.023 7 T CB 1.500 70.351 68.868 -0.028 0.000 1.123 7 T HN 0.657 nan 8.240 nan 0.000 0.512 8 R N -0.374 120.032 120.500 -0.157 0.000 2.081 8 R HA -0.005 4.321 4.340 -0.024 0.000 0.235 8 R C -0.400 175.641 176.300 -0.432 0.000 1.131 8 R CA 1.082 56.973 56.100 -0.348 0.000 0.960 8 R CB -0.132 29.850 30.300 -0.529 0.000 0.856 8 R HN 0.675 nan 8.270 nan 0.000 0.436 9 Y N 0.340 120.641 120.300 0.002 0.000 2.409 9 Y HA 0.415 4.950 4.550 -0.025 0.000 0.339 9 Y C -2.084 173.821 175.900 0.009 0.000 1.033 9 Y CA -3.611 54.491 58.100 0.004 0.000 1.094 9 Y CB 1.159 39.622 38.460 0.005 0.000 1.210 9 Y HN 0.048 nan 8.280 nan 0.000 0.456 10 P HA 0.066 nan 4.420 nan 0.000 0.266 10 P C -0.444 176.926 177.300 0.117 0.000 1.195 10 P CA 0.293 63.475 63.100 0.136 0.000 0.768 10 P CB 0.597 32.380 31.700 0.138 0.000 0.838 11 I N 3.497 124.126 120.570 0.099 0.000 2.395 11 I HA 0.265 4.420 4.170 -0.024 0.000 0.289 11 I C 0.481 176.641 176.117 0.073 0.000 1.023 11 I CA -0.224 61.111 61.300 0.058 0.000 1.350 11 I CB 0.436 38.444 38.000 0.012 0.000 1.409 11 I HN 0.112 nan 8.210 nan 0.000 0.507 12 I N 7.104 127.698 120.570 0.040 0.000 2.389 12 I HA 0.321 4.476 4.170 -0.024 0.000 0.288 12 I C -0.454 175.617 176.117 -0.076 0.000 0.999 12 I CA -0.580 60.751 61.300 0.052 0.000 1.129 12 I CB 1.436 39.500 38.000 0.105 0.000 1.288 12 I HN 0.317 nan 8.210 nan 0.000 0.444 13 L N 6.982 128.069 121.223 -0.225 0.000 2.305 13 L HA 0.454 4.780 4.340 -0.024 0.000 0.281 13 L C -0.519 176.235 176.870 -0.194 0.000 1.085 13 L CA -0.696 53.801 54.840 -0.571 0.000 0.813 13 L CB 1.248 42.483 42.059 -1.374 0.000 1.157 13 L HN 0.294 nan 8.230 nan 0.000 0.436 14 V N 2.317 122.281 119.914 0.083 0.000 2.349 14 V HA 0.206 4.311 4.120 -0.024 0.000 0.284 14 V C -0.137 176.111 176.094 0.257 0.000 1.014 14 V CA -0.895 61.470 62.300 0.109 0.000 0.826 14 V CB 0.949 32.768 31.823 -0.006 0.000 1.009 14 V HN 0.827 nan 8.190 nan 0.000 0.431 15 H N 2.606 121.708 119.070 0.054 0.000 2.671 15 H HA 0.748 5.296 4.556 -0.014 0.000 0.372 15 H C 0.576 175.727 175.328 -0.296 0.000 1.227 15 H CA 0.342 56.081 56.048 -0.515 0.000 1.426 15 H CB 0.862 29.815 29.762 -1.349 0.000 1.480 15 H HN 0.624 nan 8.280 nan 0.000 0.611 16 G N 0.234 109.013 108.800 -0.035 0.000 2.890 16 G HA2 0.343 4.288 3.960 -0.024 0.000 0.189 16 G HA3 0.343 4.288 3.960 -0.024 0.000 0.189 16 G C -0.659 174.288 174.900 0.078 0.000 1.342 16 G CA -0.924 44.185 45.100 0.015 0.000 1.026 16 G HN 0.751 nan 8.290 nan 0.000 0.579 17 L N 0.858 122.084 121.223 0.006 0.000 2.559 17 L HA 0.236 4.561 4.340 -0.024 0.000 0.282 17 L C 1.802 178.623 176.870 -0.082 0.000 1.232 17 L CA 2.375 57.153 54.840 -0.104 0.000 0.885 17 L CB 0.210 42.248 42.059 -0.034 0.000 1.131 17 L HN 1.443 nan 8.230 nan 0.000 0.498 18 T N -0.058 114.204 114.554 -0.487 0.000 7.776 18 T HA -0.175 4.160 4.350 -0.024 0.000 0.302 18 T C 0.688 175.372 174.700 -0.028 0.000 2.093 18 T CA 0.836 62.797 62.100 -0.233 0.000 3.360 18 T CB -2.458 66.613 68.868 0.339 0.000 1.793 18 T HN 1.349 nan 8.240 nan 0.000 1.076 19 G N -0.164 108.538 108.800 -0.164 0.000 2.543 19 G HA2 0.595 4.541 3.960 -0.024 0.000 0.290 19 G HA3 0.595 4.541 3.960 -0.024 0.000 0.290 19 G C -0.205 173.971 174.900 -1.208 0.000 1.310 19 G CA 0.321 45.066 45.100 -0.590 0.000 1.025 19 G HN 1.436 nan 8.290 nan 0.000 0.502 20 T N -2.553 111.029 114.554 -1.620 0.000 2.717 20 T HA 0.195 4.530 4.350 -0.024 0.000 0.315 20 T C 0.421 174.713 174.700 -0.680 0.000 1.746 20 T CA 0.516 61.994 62.100 -1.036 0.000 1.001 20 T CB 0.998 69.486 68.868 -0.634 0.000 1.673 20 T HN 0.594 nan 8.240 nan 0.000 0.498 21 D N 1.221 121.451 120.400 -0.284 0.000 2.117 21 D HA -0.022 4.604 4.640 -0.024 0.000 0.197 21 D C 0.230 176.513 176.300 -0.029 0.000 0.987 21 D CA 1.191 55.154 54.000 -0.060 0.000 0.829 21 D CB 0.166 40.959 40.800 -0.012 0.000 0.961 21 D HN 0.535 nan 8.370 nan 0.000 0.460 22 K N -0.251 120.083 120.400 -0.110 0.000 2.637 22 K HA 0.193 4.498 4.320 -0.024 0.000 0.248 22 K C -1.422 175.134 176.600 -0.073 0.000 0.971 22 K CA -0.655 55.621 56.287 -0.018 0.000 0.858 22 K CB 1.633 34.148 32.500 0.024 0.000 1.170 22 K HN -0.068 nan 8.250 nan 0.000 0.443 23 Y N 1.318 121.614 120.300 -0.007 0.000 2.650 23 Y HA -0.040 4.478 4.550 -0.053 0.000 0.331 23 Y C 1.278 177.148 175.900 -0.051 0.000 1.165 23 Y CA 1.094 59.166 58.100 -0.047 0.000 1.473 23 Y CB 0.576 39.021 38.460 -0.025 0.000 1.224 23 Y HN 0.902 nan 8.280 nan 0.000 0.533 24 A N 3.019 125.864 122.820 0.041 0.000 2.798 24 A HA -0.184 4.121 4.320 -0.024 0.000 0.282 24 A C 1.764 179.351 177.584 0.006 0.000 1.464 24 A CA 1.202 53.240 52.037 0.001 0.000 0.844 24 A CB -2.114 16.891 19.000 0.009 0.000 1.006 24 A HN 2.082 nan 8.150 nan 0.000 0.577 25 G N -3.675 105.125 108.800 -0.000 0.000 2.180 25 G HA2 -0.112 3.833 3.960 -0.024 0.000 0.263 25 G HA3 -0.112 3.833 3.960 -0.024 0.000 0.263 25 G C 1.446 176.364 174.900 0.031 0.000 0.989 25 G CA 1.762 46.865 45.100 0.006 0.000 0.692 25 G HN 2.204 nan 8.290 nan 0.000 0.526 26 V N -1.402 118.547 119.914 0.057 0.000 3.090 26 V HA 0.648 4.754 4.120 -0.024 0.000 0.237 26 V C 0.757 176.917 176.094 0.109 0.000 1.209 26 V CA 1.282 63.623 62.300 0.068 0.000 1.209 26 V CB 0.478 32.334 31.823 0.055 0.000 0.971 26 V HN 0.671 nan 8.190 nan 0.000 0.477 27 L N 2.304 123.622 121.223 0.158 0.000 2.276 27 L HA 0.528 4.854 4.340 -0.024 0.000 0.286 27 L C 0.007 177.048 176.870 0.286 0.000 1.024 27 L CA -0.120 54.849 54.840 0.216 0.000 0.826 27 L CB 0.858 43.017 42.059 0.168 0.000 1.211 27 L HN 0.330 nan 8.230 nan 0.000 0.422 28 E N 3.429 123.788 120.200 0.265 0.000 2.480 28 E HA -0.123 4.213 4.350 -0.024 0.000 0.258 28 E C -0.062 176.748 176.600 0.349 0.000 0.984 28 E CA 0.508 57.068 56.400 0.266 0.000 0.930 28 E CB 0.629 30.445 29.700 0.193 0.000 0.936 28 E HN 0.673 nan 8.360 nan 0.000 0.466 29 Y N 3.562 123.970 120.300 0.179 0.000 2.145 29 Y HA -0.177 4.353 4.550 -0.033 0.000 0.286 29 Y C 0.299 176.168 175.900 -0.051 0.000 1.145 29 Y CA 1.336 59.484 58.100 0.081 0.000 1.148 29 Y CB 0.218 38.621 38.460 -0.094 0.000 0.981 29 Y HN 0.556 nan 8.280 nan 0.000 0.507 30 W N 0.832 122.317 121.300 0.309 0.000 1.864 30 W HA 0.160 4.806 4.660 -0.022 0.000 0.425 30 W C -0.786 175.794 176.519 0.103 0.000 0.791 30 W CA -0.811 56.634 57.345 0.167 0.000 1.650 30 W CB -0.952 28.607 29.460 0.164 0.000 1.791 30 W HN -0.028 nan 8.180 nan 0.000 0.266 31 Y N 2.377 122.723 120.300 0.076 0.000 2.713 31 Y HA 0.249 4.782 4.550 -0.028 0.000 0.341 31 Y C 1.477 177.407 175.900 0.051 0.000 1.167 31 Y CA 1.333 59.456 58.100 0.038 0.000 1.503 31 Y CB 0.300 38.731 38.460 -0.048 0.000 1.199 31 Y HN 0.690 nan 8.280 nan 0.000 0.525 32 G N 4.874 113.475 108.800 -0.332 0.000 2.189 32 G HA2 -0.361 3.584 3.960 -0.024 0.000 0.267 32 G HA3 -0.361 3.584 3.960 -0.024 0.000 0.267 32 G C 0.959 175.828 174.900 -0.051 0.000 0.975 32 G CA 0.775 45.730 45.100 -0.241 0.000 0.644 32 G HN 0.714 nan 8.290 nan 0.000 0.537 33 I N -0.181 120.418 120.570 0.049 0.000 2.400 33 I HA -0.034 4.122 4.170 -0.024 0.000 0.248 33 I C 2.636 178.772 176.117 0.033 0.000 1.109 33 I CA 1.580 62.933 61.300 0.088 0.000 1.425 33 I CB -0.253 37.877 38.000 0.217 0.000 1.094 33 I HN 0.369 nan 8.210 nan 0.000 0.425 34 Q N 1.224 121.034 119.800 0.017 0.000 2.061 34 Q HA -0.278 4.048 4.340 -0.024 0.000 0.204 34 Q C 1.974 177.950 176.000 -0.038 0.000 0.984 34 Q CA 1.973 57.756 55.803 -0.035 0.000 0.846 34 Q CB 0.115 28.829 28.738 -0.041 0.000 0.902 34 Q HN 0.418 nan 8.270 nan 0.000 0.421 35 E N 0.725 120.902 120.200 -0.038 0.000 2.058 35 E HA -0.213 4.122 4.350 -0.024 0.000 0.194 35 E C 1.561 178.145 176.600 -0.027 0.000 0.997 35 E CA 1.638 58.012 56.400 -0.043 0.000 0.801 35 E CB -0.201 29.463 29.700 -0.060 0.000 0.746 35 E HN 0.491 nan 8.360 nan 0.000 0.450 36 D N -0.117 120.274 120.400 -0.015 0.000 2.097 36 D HA -0.141 4.484 4.640 -0.024 0.000 0.195 36 D C 1.791 178.102 176.300 0.019 0.000 0.989 36 D CA 1.023 55.026 54.000 0.006 0.000 0.827 36 D CB -0.039 40.774 40.800 0.022 0.000 0.966 36 D HN 0.074 nan 8.370 nan 0.000 0.456 37 L N -0.093 121.140 121.223 0.016 0.000 2.046 37 L HA -0.189 4.137 4.340 -0.024 0.000 0.208 37 L C 2.688 179.559 176.870 0.001 0.000 1.077 37 L CA 1.216 56.067 54.840 0.018 0.000 0.747 37 L CB -0.503 41.555 42.059 -0.002 0.000 0.896 37 L HN 0.194 nan 8.230 nan 0.000 0.432 38 Q N -0.574 119.213 119.800 -0.022 0.000 2.124 38 Q HA -0.282 4.043 4.340 -0.024 0.000 0.202 38 Q C 2.204 178.195 176.000 -0.016 0.000 0.977 38 Q CA 1.493 57.276 55.803 -0.033 0.000 0.850 38 Q CB -0.141 28.563 28.738 -0.056 0.000 0.901 38 Q HN 0.496 nan 8.270 nan 0.000 0.429 39 Q N 0.420 120.215 119.800 -0.008 0.000 2.226 39 Q HA -0.143 4.183 4.340 -0.024 0.000 0.204 39 Q C 0.844 176.853 176.000 0.015 0.000 0.975 39 Q CA 0.857 56.659 55.803 -0.002 0.000 0.866 39 Q CB 0.346 29.082 28.738 -0.004 0.000 0.915 39 Q HN 0.096 nan 8.270 nan 0.000 0.440 40 R N -0.952 119.568 120.500 0.034 0.000 2.466 40 R HA 0.198 4.523 4.340 -0.024 0.000 0.279 40 R C 0.751 177.085 176.300 0.057 0.000 0.976 40 R CA 0.558 56.699 56.100 0.070 0.000 1.081 40 R CB 0.510 30.890 30.300 0.134 0.000 1.215 40 R HN 0.415 nan 8.270 nan 0.000 0.546 41 G N 0.097 108.911 108.800 0.022 0.000 2.175 41 G HA2 -0.284 3.661 3.960 -0.024 0.000 0.244 41 G HA3 -0.284 3.661 3.960 -0.024 0.000 0.244 41 G C 0.329 175.225 174.900 -0.006 0.000 0.982 41 G CA 0.077 45.181 45.100 0.008 0.000 0.641 41 G HN 0.566 nan 8.290 nan 0.000 0.527 42 A N -0.003 122.811 122.820 -0.009 0.000 2.371 42 A HA 0.688 4.994 4.320 -0.024 0.000 0.257 42 A C 0.612 178.179 177.584 -0.029 0.000 1.089 42 A CA 0.985 53.011 52.037 -0.018 0.000 0.794 42 A CB 0.501 19.491 19.000 -0.018 0.000 1.029 42 A HN 0.722 nan 8.150 nan 0.000 0.488 43 T N 2.064 116.610 114.554 -0.013 0.000 2.781 43 T HA 0.504 4.839 4.350 -0.024 0.000 0.305 43 T C -0.580 174.124 174.700 0.006 0.000 1.001 43 T CA -0.104 61.991 62.100 -0.008 0.000 0.950 43 T CB 0.150 69.053 68.868 0.059 0.000 0.955 43 T HN 0.448 nan 8.240 nan 0.000 0.471 44 V N 4.644 124.493 119.914 -0.109 0.000 2.577 44 V HA 0.517 4.622 4.120 -0.024 0.000 0.303 44 V C -1.250 174.713 176.094 -0.218 0.000 1.042 44 V CA -1.059 61.193 62.300 -0.081 0.000 0.872 44 V CB 1.467 33.229 31.823 -0.103 0.000 0.998 44 V HN 0.747 nan 8.190 nan 0.000 0.423 45 Y N 2.301 122.594 120.300 -0.012 0.000 2.509 45 Y HA 0.723 5.258 4.550 -0.026 0.000 0.341 45 Y C -0.046 175.884 175.900 0.050 0.000 1.038 45 Y CA -1.023 57.111 58.100 0.057 0.000 1.089 45 Y CB 2.351 40.866 38.460 0.092 0.000 1.241 45 Y HN 0.362 nan 8.280 nan 0.000 0.468 46 V N 2.888 122.931 119.914 0.215 0.000 2.350 46 V HA 0.614 4.719 4.120 -0.024 0.000 0.285 46 V C 0.074 176.170 176.094 0.002 0.000 1.014 46 V CA -1.180 61.160 62.300 0.068 0.000 0.831 46 V CB 0.863 32.712 31.823 0.044 0.000 1.000 46 V HN 0.926 nan 8.190 nan 0.000 0.433 47 A N 4.089 126.849 122.820 -0.101 0.000 2.483 47 A HA 0.308 4.614 4.320 -0.024 0.000 0.238 47 A C 0.419 177.863 177.584 -0.234 0.000 1.070 47 A CA -0.011 51.741 52.037 -0.475 0.000 0.770 47 A CB 0.064 18.877 19.000 -0.312 0.000 1.008 47 A HN 0.919 nan 8.150 nan 0.000 0.497 48 N N 2.328 120.823 118.700 -0.341 0.000 2.623 48 N HA 0.487 5.212 4.740 -0.024 0.000 0.256 48 N C -1.214 174.258 175.510 -0.063 0.000 1.045 48 N CA -0.321 52.665 53.050 -0.107 0.000 0.863 48 N CB 0.341 38.735 38.487 -0.156 0.000 1.182 48 N HN 0.604 nan 8.380 nan 0.000 0.523 49 L N 0.686 121.998 121.223 0.148 0.000 2.298 49 L HA 0.498 4.823 4.340 -0.024 0.000 0.268 49 L C 0.758 177.657 176.870 0.047 0.000 1.010 49 L CA -1.100 53.729 54.840 -0.018 0.000 0.812 49 L CB 1.477 43.404 42.059 -0.221 0.000 1.331 49 L HN 0.295 nan 8.230 nan 0.000 0.450 50 S N 0.569 116.259 115.700 -0.016 0.000 2.563 50 S HA -0.004 4.451 4.470 -0.024 0.000 0.294 50 S C 1.120 175.710 174.600 -0.016 0.000 1.279 50 S CA 0.216 58.413 58.200 -0.005 0.000 1.069 50 S CB 1.021 64.219 63.200 -0.003 0.000 0.828 50 S HN 0.884 nan 8.310 nan 0.000 0.497 51 G N 1.951 110.696 108.800 -0.091 0.000 2.484 51 G HA2 0.028 3.973 3.960 -0.024 0.000 0.218 51 G HA3 0.028 3.973 3.960 -0.024 0.000 0.218 51 G C 0.018 174.477 174.900 -0.735 0.000 1.130 51 G CA 0.344 45.223 45.100 -0.369 0.000 0.784 51 G HN 0.597 nan 8.290 nan 0.000 0.543 52 F N 0.144 120.131 119.950 0.062 0.000 2.610 52 F HA 0.596 5.098 4.527 -0.041 0.000 0.355 52 F C -0.114 175.690 175.800 0.006 0.000 1.140 52 F CA -0.777 57.248 58.000 0.042 0.000 1.037 52 F CB 1.836 40.874 39.000 0.063 0.000 1.287 52 F HN -0.174 nan 8.300 nan 0.000 0.457 53 Q N 0.795 120.641 119.800 0.077 0.000 2.756 53 Q HA 0.312 4.637 4.340 -0.024 0.000 0.295 53 Q C -0.708 175.269 176.000 -0.039 0.000 0.903 53 Q CA -0.642 55.173 55.803 0.020 0.000 0.768 53 Q CB 2.562 31.288 28.738 -0.019 0.000 1.472 53 Q HN 0.625 nan 8.270 nan 0.000 0.416 54 S N -0.325 115.343 115.700 -0.055 0.000 2.608 54 S HA 0.248 4.704 4.470 -0.024 0.000 0.261 54 S C 0.344 174.836 174.600 -0.179 0.000 1.314 54 S CA -0.115 58.023 58.200 -0.103 0.000 0.992 54 S CB 0.577 63.740 63.200 -0.062 0.000 0.935 54 S HN 0.520 nan 8.310 nan 0.000 0.564 55 D N 0.689 120.936 120.400 -0.255 0.000 2.277 55 D HA 0.029 4.655 4.640 -0.024 0.000 0.209 55 D C 0.419 176.411 176.300 -0.514 0.000 0.970 55 D CA 0.691 54.474 54.000 -0.362 0.000 0.874 55 D CB -0.236 40.331 40.800 -0.389 0.000 0.982 55 D HN 0.788 nan 8.370 nan 0.000 0.504 56 D N 0.078 120.316 120.400 -0.270 0.000 2.451 56 D HA 0.403 5.028 4.640 -0.024 0.000 0.259 56 D C 0.853 177.098 176.300 -0.093 0.000 1.201 56 D CA -0.353 53.542 54.000 -0.176 0.000 1.028 56 D CB 0.821 41.767 40.800 0.242 0.000 1.095 56 D HN 0.152 nan 8.370 nan 0.000 0.539 57 G N -0.920 107.900 108.800 0.032 0.000 2.675 57 G HA2 -0.075 3.870 3.960 -0.024 0.000 0.686 57 G HA3 -0.075 3.870 3.960 -0.024 0.000 0.686 57 G C -1.938 172.974 174.900 0.021 0.000 1.215 57 G CA -0.370 44.753 45.100 0.038 0.000 0.777 57 G HN 0.474 nan 8.290 nan 0.000 0.638 58 P HA -0.053 nan 4.420 nan 0.000 0.218 58 P C 0.811 178.118 177.300 0.011 0.000 1.149 58 P CA 1.209 64.332 63.100 0.038 0.000 0.817 58 P CB 0.117 31.841 31.700 0.039 0.000 0.785 59 N N -0.385 118.312 118.700 -0.005 0.000 2.338 59 N HA 0.143 4.868 4.740 -0.024 0.000 0.251 59 N C 0.936 176.419 175.510 -0.045 0.000 1.199 59 N CA 0.037 53.077 53.050 -0.017 0.000 0.879 59 N CB 0.802 39.287 38.487 -0.004 0.000 1.159 59 N HN 0.094 nan 8.380 nan 0.000 0.514 60 G N 0.168 108.917 108.800 -0.083 0.000 2.616 60 G HA2 0.130 4.075 3.960 -0.024 0.000 0.268 60 G HA3 0.130 4.075 3.960 -0.024 0.000 0.268 60 G C 0.943 175.734 174.900 -0.181 0.000 1.213 60 G CA -0.360 44.655 45.100 -0.142 0.000 0.926 60 G HN 0.120 nan 8.290 nan 0.000 0.523 61 R N -0.351 120.019 120.500 -0.216 0.000 2.115 61 R HA -0.029 4.296 4.340 -0.024 0.000 0.230 61 R C 2.709 178.859 176.300 -0.250 0.000 1.111 61 R CA 1.165 57.136 56.100 -0.214 0.000 0.976 61 R CB -0.262 29.904 30.300 -0.223 0.000 0.870 61 R HN 0.573 nan 8.270 nan 0.000 0.445 62 G N 1.130 109.668 108.800 -0.437 0.000 2.421 62 G HA2 -0.240 3.705 3.960 -0.024 0.000 0.216 62 G HA3 -0.240 3.705 3.960 -0.024 0.000 0.216 62 G C 1.190 176.001 174.900 -0.149 0.000 1.171 62 G CA 0.443 45.237 45.100 -0.510 0.000 0.775 62 G HN 0.181 nan 8.290 nan 0.000 0.543 63 E N 0.601 120.707 120.200 -0.157 0.000 2.150 63 E HA -0.105 4.230 4.350 -0.024 0.000 0.193 63 E C 2.642 179.254 176.600 0.019 0.000 0.985 63 E CA 0.769 57.192 56.400 0.038 0.000 0.814 63 E CB -0.270 29.452 29.700 0.038 0.000 0.752 63 E HN 0.600 nan 8.360 nan 0.000 0.466 64 Q N 0.198 119.979 119.800 -0.032 0.000 2.050 64 Q HA -0.141 4.185 4.340 -0.024 0.000 0.202 64 Q C 2.277 178.288 176.000 0.018 0.000 0.980 64 Q CA 0.999 56.791 55.803 -0.017 0.000 0.840 64 Q CB -0.179 28.524 28.738 -0.058 0.000 0.898 64 Q HN 0.125 nan 8.270 nan 0.000 0.424 65 L N 0.556 121.777 121.223 -0.003 0.000 2.093 65 L HA -0.131 4.194 4.340 -0.024 0.000 0.208 65 L C 2.028 178.957 176.870 0.098 0.000 1.085 65 L CA 1.225 56.094 54.840 0.047 0.000 0.755 65 L CB -0.572 41.488 42.059 0.002 0.000 0.904 65 L HN 0.216 nan 8.230 nan 0.000 0.435 66 L N 0.092 121.370 121.223 0.091 0.000 2.012 66 L HA -0.156 4.169 4.340 -0.024 0.000 0.210 66 L C 2.530 179.435 176.870 0.059 0.000 1.073 66 L CA 2.239 57.128 54.840 0.083 0.000 0.748 66 L CB -1.212 40.916 42.059 0.114 0.000 0.891 66 L HN 0.290 nan 8.230 nan 0.000 0.431 67 A N -1.557 121.304 122.820 0.068 0.000 1.908 67 A HA -0.302 4.004 4.320 -0.024 0.000 0.218 67 A C 2.319 179.943 177.584 0.068 0.000 1.181 67 A CA 1.929 54.000 52.037 0.056 0.000 0.627 67 A CB -1.249 17.786 19.000 0.058 0.000 0.818 67 A HN 0.645 nan 8.150 nan 0.000 0.445 68 Y N 0.572 120.852 120.300 -0.034 0.000 2.181 68 Y HA -0.156 4.382 4.550 -0.020 0.000 0.288 68 Y C 2.396 178.250 175.900 -0.077 0.000 1.146 68 Y CA 1.625 59.695 58.100 -0.050 0.000 1.164 68 Y CB -0.446 37.988 38.460 -0.044 0.000 0.982 68 Y HN 0.061 nan 8.280 nan 0.000 0.515 69 V N 0.763 120.627 119.914 -0.084 0.000 2.324 69 V HA -0.373 3.732 4.120 -0.024 0.000 0.250 69 V C 2.271 178.241 176.094 -0.207 0.000 1.060 69 V CA 2.451 64.646 62.300 -0.175 0.000 1.042 69 V CB -0.590 31.195 31.823 -0.062 0.000 0.650 69 V HN 0.364 nan 8.190 nan 0.000 0.450 70 K N 0.180 120.503 120.400 -0.129 0.000 2.097 70 K HA -0.173 4.132 4.320 -0.024 0.000 0.206 70 K C 2.251 178.756 176.600 -0.158 0.000 1.049 70 K CA 1.895 58.115 56.287 -0.112 0.000 0.933 70 K CB -0.501 31.965 32.500 -0.057 0.000 0.717 70 K HN 0.743 nan 8.250 nan 0.000 0.442 71 T N -1.235 113.196 114.554 -0.204 0.000 2.867 71 T HA -0.067 4.268 4.350 -0.024 0.000 0.268 71 T C 2.052 176.540 174.700 -0.354 0.000 1.057 71 T CA 0.940 62.904 62.100 -0.228 0.000 1.136 71 T CB -0.419 68.341 68.868 -0.181 0.000 0.874 71 T HN -0.086 nan 8.240 nan 0.000 0.466 72 V N 1.650 121.233 119.914 -0.553 0.000 2.358 72 V HA -0.015 4.091 4.120 -0.024 0.000 0.246 72 V C 2.791 178.638 176.094 -0.411 0.000 1.047 72 V CA 1.380 63.258 62.300 -0.702 0.000 1.035 72 V CB -0.731 30.552 31.823 -0.901 0.000 0.658 72 V HN 0.460 nan 8.190 nan 0.000 0.452 73 L N 0.196 121.256 121.223 -0.271 0.000 2.046 73 L HA -0.175 4.151 4.340 -0.024 0.000 0.208 73 L C 2.749 179.550 176.870 -0.115 0.000 1.077 73 L CA 1.675 56.425 54.840 -0.149 0.000 0.747 73 L CB -0.865 41.130 42.059 -0.106 0.000 0.896 73 L HN 0.368 nan 8.230 nan 0.000 0.432 74 A N -0.001 122.745 122.820 -0.123 0.000 1.933 74 A HA -0.133 4.172 4.320 -0.024 0.000 0.218 74 A C 2.513 180.051 177.584 -0.077 0.000 1.175 74 A CA 1.717 53.704 52.037 -0.083 0.000 0.628 74 A CB -0.609 18.346 19.000 -0.075 0.000 0.814 74 A HN 0.407 nan 8.150 nan 0.000 0.444 75 A N -0.504 122.247 122.820 -0.114 0.000 1.929 75 A HA -0.029 4.277 4.320 -0.024 0.000 0.216 75 A C 2.354 179.919 177.584 -0.032 0.000 1.176 75 A CA 2.273 54.267 52.037 -0.071 0.000 0.628 75 A CB -1.017 17.925 19.000 -0.096 0.000 0.816 75 A HN 0.716 nan 8.150 nan 0.000 0.444 76 T N -4.793 109.728 114.554 -0.055 0.000 3.051 76 T HA 0.381 4.717 4.350 -0.024 0.000 0.255 76 T C 1.545 176.245 174.700 -0.000 0.000 1.085 76 T CA 1.149 63.249 62.100 0.000 0.000 1.109 76 T CB 0.031 68.903 68.868 0.007 0.000 0.921 76 T HN 1.645 nan 8.240 nan 0.000 0.488 77 G N 1.549 110.340 108.800 -0.016 0.000 2.184 77 G HA2 -0.086 3.860 3.960 -0.024 0.000 0.264 77 G HA3 -0.086 3.860 3.960 -0.024 0.000 0.264 77 G C 0.347 175.254 174.900 0.010 0.000 0.975 77 G CA 0.099 45.197 45.100 -0.005 0.000 0.642 77 G HN 1.159 nan 8.290 nan 0.000 0.536 78 A N -0.451 122.380 122.820 0.017 0.000 2.313 78 A HA 0.768 5.073 4.320 -0.024 0.000 0.261 78 A C 1.568 179.193 177.584 0.068 0.000 1.090 78 A CA 1.284 53.362 52.037 0.069 0.000 0.807 78 A CB 0.467 19.529 19.000 0.103 0.000 1.055 78 A HN 1.407 nan 8.150 nan 0.000 0.492 79 T N -2.420 112.216 114.554 0.136 0.000 3.001 79 T HA 0.335 4.670 4.350 -0.024 0.000 0.251 79 T C 0.430 175.119 174.700 -0.019 0.000 1.040 79 T CA 0.303 62.443 62.100 0.066 0.000 0.985 79 T CB -0.147 68.774 68.868 0.088 0.000 1.011 79 T HN 0.630 nan 8.240 nan 0.000 0.509 80 K N 0.742 121.110 120.400 -0.053 0.000 2.533 80 K HA 0.692 4.997 4.320 -0.024 0.000 0.272 80 K C -1.461 175.047 176.600 -0.155 0.000 0.985 80 K CA -1.095 55.018 56.287 -0.290 0.000 0.876 80 K CB 3.017 35.042 32.500 -0.792 0.000 1.452 80 K HN 0.089 nan 8.250 nan 0.000 0.439 81 V N -1.678 118.142 119.914 -0.156 0.000 3.001 81 V HA 0.566 4.671 4.120 -0.024 0.000 0.314 81 V C -1.010 175.062 176.094 -0.038 0.000 1.099 81 V CA -1.010 61.266 62.300 -0.040 0.000 0.989 81 V CB 1.962 33.759 31.823 -0.044 0.000 1.040 81 V HN 0.642 nan 8.190 nan 0.000 0.434 82 N N 2.796 121.522 118.700 0.043 0.000 2.426 82 N HA 0.513 5.238 4.740 -0.024 0.000 0.257 82 N C -0.899 174.638 175.510 0.044 0.000 1.002 82 N CA -0.133 52.952 53.050 0.058 0.000 0.942 82 N CB 1.642 40.185 38.487 0.094 0.000 1.112 82 N HN 0.675 nan 8.380 nan 0.000 0.499 83 L N 2.095 123.342 121.223 0.041 0.000 2.276 83 L HA 0.451 4.776 4.340 -0.024 0.000 0.286 83 L C -0.150 176.760 176.870 0.066 0.000 1.061 83 L CA -0.774 54.087 54.840 0.036 0.000 0.807 83 L CB 1.267 43.340 42.059 0.022 0.000 1.177 83 L HN 0.055 nan 8.230 nan 0.000 0.429 84 V N 2.606 122.537 119.914 0.028 0.000 2.409 84 V HA 0.566 4.671 4.120 -0.024 0.000 0.290 84 V C 0.378 176.517 176.094 0.076 0.000 1.017 84 V CA -0.479 61.843 62.300 0.036 0.000 0.841 84 V CB 1.519 33.331 31.823 -0.018 0.000 1.003 84 V HN 0.870 nan 8.190 nan 0.000 0.426 85 G N 2.179 111.056 108.800 0.128 0.000 2.415 85 G HA2 0.513 4.459 3.960 -0.024 0.000 0.327 85 G HA3 0.513 4.459 3.960 -0.024 0.000 0.327 85 G C -1.058 174.000 174.900 0.263 0.000 1.182 85 G CA -0.422 44.796 45.100 0.197 0.000 0.924 85 G HN 0.746 nan 8.290 nan 0.000 0.470 86 H N 2.289 121.507 119.070 0.247 0.000 2.467 86 H HA 0.478 5.018 4.556 -0.027 0.000 0.326 86 H C 0.814 176.154 175.328 0.019 0.000 1.094 86 H CA 0.416 56.493 56.048 0.049 0.000 1.253 86 H CB 1.462 31.137 29.762 -0.146 0.000 1.439 86 H HN 0.751 nan 8.280 nan 0.000 0.479 87 S N 2.498 117.914 115.700 -0.473 0.000 4.059 87 S HA -0.377 4.079 4.470 -0.024 0.000 0.624 87 S C 1.700 176.173 174.600 -0.213 0.000 2.019 87 S CA 1.697 59.697 58.200 -0.333 0.000 4.197 87 S CB -1.254 61.731 63.200 -0.359 0.000 0.215 87 S HN 0.934 nan 8.310 nan 0.000 0.609 88 Q N 0.900 120.597 119.800 -0.171 0.000 2.234 88 Q HA -0.057 4.269 4.340 -0.024 0.000 0.206 88 Q C 2.110 177.996 176.000 -0.190 0.000 0.980 88 Q CA 1.744 57.433 55.803 -0.191 0.000 0.869 88 Q CB -1.034 27.604 28.738 -0.167 0.000 0.912 88 Q HN 0.785 nan 8.270 nan 0.000 0.436 89 G N -0.253 108.460 108.800 -0.145 0.000 2.462 89 G HA2 -0.239 3.706 3.960 -0.024 0.000 0.220 89 G HA3 -0.239 3.706 3.960 -0.024 0.000 0.220 89 G C 1.200 176.047 174.900 -0.088 0.000 1.121 89 G CA 0.690 45.719 45.100 -0.118 0.000 0.758 89 G HN 0.519 nan 8.290 nan 0.000 0.559 90 G N 0.848 109.577 108.800 -0.118 0.000 2.408 90 G HA2 -0.103 3.842 3.960 -0.024 0.000 0.217 90 G HA3 -0.103 3.842 3.960 -0.024 0.000 0.217 90 G C 1.752 176.554 174.900 -0.163 0.000 1.150 90 G CA 0.656 45.667 45.100 -0.148 0.000 0.776 90 G HN 0.442 nan 8.290 nan 0.000 0.542 91 L N 0.592 121.692 121.223 -0.205 0.000 2.093 91 L HA -0.055 4.271 4.340 -0.024 0.000 0.208 91 L C 3.124 179.976 176.870 -0.030 0.000 1.085 91 L CA 1.486 56.253 54.840 -0.123 0.000 0.755 91 L CB -0.955 40.911 42.059 -0.322 0.000 0.904 91 L HN 0.144 nan 8.230 nan 0.000 0.435 92 T N -1.014 113.478 114.554 -0.104 0.000 2.746 92 T HA -0.147 4.188 4.350 -0.024 0.000 0.267 92 T C 2.176 176.892 174.700 0.027 0.000 1.039 92 T CA 1.591 63.647 62.100 -0.074 0.000 1.142 92 T CB -0.153 68.624 68.868 -0.150 0.000 0.866 92 T HN 0.234 nan 8.240 nan 0.000 0.444 93 S N 1.016 116.719 115.700 0.005 0.000 2.368 93 S HA -0.037 4.418 4.470 -0.024 0.000 0.224 93 S C 2.184 176.823 174.600 0.066 0.000 1.029 93 S CA 0.814 59.032 58.200 0.030 0.000 0.988 93 S CB -0.197 63.014 63.200 0.017 0.000 0.838 93 S HN 0.423 nan 8.310 nan 0.000 0.462 94 R N -0.366 120.182 120.500 0.080 0.000 2.091 94 R HA -0.133 4.192 4.340 -0.024 0.000 0.238 94 R C 2.198 178.580 176.300 0.138 0.000 1.136 94 R CA 1.649 57.826 56.100 0.129 0.000 0.959 94 R CB -0.459 29.937 30.300 0.160 0.000 0.856 94 R HN 0.501 nan 8.270 nan 0.000 0.437 95 Y N 0.914 121.215 120.300 0.001 0.000 2.097 95 Y HA -0.271 4.265 4.550 -0.022 0.000 0.282 95 Y C 2.115 178.007 175.900 -0.013 0.000 1.152 95 Y CA 1.627 59.674 58.100 -0.089 0.000 1.136 95 Y CB -0.224 38.151 38.460 -0.142 0.000 0.975 95 Y HN -0.216 nan 8.280 nan 0.000 0.498 96 V N 0.329 120.347 119.914 0.173 0.000 2.407 96 V HA -0.320 3.786 4.120 -0.024 0.000 0.248 96 V C 2.625 178.716 176.094 -0.004 0.000 1.055 96 V CA 1.714 64.061 62.300 0.078 0.000 1.049 96 V CB -1.514 30.361 31.823 0.087 0.000 0.662 96 V HN 0.582 nan 8.190 nan 0.000 0.455 97 A N -0.144 122.675 122.820 -0.000 0.000 1.972 97 A HA -0.071 4.234 4.320 -0.024 0.000 0.219 97 A C 2.370 180.022 177.584 0.113 0.000 1.169 97 A CA 2.007 54.036 52.037 -0.014 0.000 0.635 97 A CB -0.558 18.427 19.000 -0.025 0.000 0.810 97 A HN 0.561 nan 8.150 nan 0.000 0.446 98 A N -0.337 122.515 122.820 0.055 0.000 1.898 98 A HA 0.112 4.418 4.320 -0.024 0.000 0.214 98 A C 2.217 179.784 177.584 -0.028 0.000 1.183 98 A CA 1.796 53.858 52.037 0.042 0.000 0.622 98 A CB -0.864 18.178 19.000 0.070 0.000 0.824 98 A HN 1.123 nan 8.150 nan 0.000 0.444 99 V N -4.642 115.196 119.914 -0.127 0.000 3.174 99 V HA 0.590 4.696 4.120 -0.024 0.000 0.254 99 V C 1.113 177.173 176.094 -0.056 0.000 1.120 99 V CA 0.969 63.184 62.300 -0.141 0.000 1.114 99 V CB -0.108 31.534 31.823 -0.301 0.000 0.756 99 V HN 0.739 nan 8.190 nan 0.000 0.467 100 A N 1.172 123.977 122.820 -0.026 0.000 3.355 100 A HA 0.636 4.941 4.320 -0.024 0.000 0.290 100 A C -1.232 176.371 177.584 0.031 0.000 0.973 100 A CA -0.657 51.380 52.037 -0.001 0.000 0.933 100 A CB 0.214 19.211 19.000 -0.005 0.000 1.138 100 A HN 0.386 nan 8.150 nan 0.000 0.490 101 P HA -0.171 nan 4.420 nan 0.000 0.220 101 P C 0.667 178.091 177.300 0.208 0.000 1.148 101 P CA 1.379 64.614 63.100 0.225 0.000 0.803 101 P CB 0.095 31.878 31.700 0.138 0.000 0.782 102 D N 0.091 120.534 120.400 0.071 0.000 2.310 102 D HA -0.104 4.522 4.640 -0.024 0.000 0.212 102 D C 1.680 177.973 176.300 -0.013 0.000 0.965 102 D CA 0.663 54.679 54.000 0.027 0.000 0.879 102 D CB -0.755 40.048 40.800 0.004 0.000 0.921 102 D HN 0.276 nan 8.370 nan 0.000 0.510 103 L N 0.387 121.595 121.223 -0.025 0.000 2.607 103 L HA 0.211 4.537 4.340 -0.024 0.000 0.228 103 L C 0.083 176.874 176.870 -0.133 0.000 1.123 103 L CA -0.138 54.657 54.840 -0.075 0.000 0.890 103 L CB 0.829 42.854 42.059 -0.056 0.000 1.103 103 L HN -0.168 nan 8.230 nan 0.000 0.468 104 V N -0.395 119.428 119.914 -0.152 0.000 2.588 104 V HA 0.460 4.566 4.120 -0.024 0.000 0.304 104 V C 0.671 176.610 176.094 -0.258 0.000 1.042 104 V CA -0.176 61.961 62.300 -0.271 0.000 0.877 104 V CB 1.724 33.275 31.823 -0.453 0.000 0.996 104 V HN 0.095 nan 8.190 nan 0.000 0.425 105 A N 3.491 126.163 122.820 -0.247 0.000 2.085 105 A HA 0.556 4.861 4.320 -0.024 0.000 0.208 105 A C 0.814 178.410 177.584 0.020 0.000 1.191 105 A CA 0.830 52.785 52.037 -0.137 0.000 0.799 105 A CB 0.219 19.054 19.000 -0.275 0.000 0.877 105 A HN 1.138 nan 8.150 nan 0.000 0.473 106 S N -1.996 113.704 115.700 -0.002 0.000 2.565 106 S HA 0.614 5.069 4.470 -0.024 0.000 0.269 106 S C -1.427 173.236 174.600 0.106 0.000 1.153 106 S CA -0.547 57.726 58.200 0.122 0.000 0.835 106 S CB 1.518 64.871 63.200 0.255 0.000 1.122 106 S HN 0.500 nan 8.310 nan 0.000 0.462 107 V N 1.573 121.617 119.914 0.217 0.000 2.525 107 V HA 0.675 4.780 4.120 -0.024 0.000 0.299 107 V C -0.643 175.692 176.094 0.402 0.000 1.034 107 V CA -0.338 62.114 62.300 0.255 0.000 0.863 107 V CB 1.765 33.759 31.823 0.284 0.000 0.999 107 V HN 1.052 nan 8.190 nan 0.000 0.423 108 T N 3.004 117.747 114.554 0.315 0.000 2.824 108 T HA 0.636 4.972 4.350 -0.024 0.000 0.282 108 T C -0.059 174.692 174.700 0.086 0.000 0.993 108 T CA -0.501 61.764 62.100 0.275 0.000 0.967 108 T CB 1.631 70.641 68.868 0.238 0.000 0.960 108 T HN 0.880 nan 8.240 nan 0.000 0.441 109 T N 0.955 115.539 114.554 0.050 0.000 2.824 109 T HA 0.759 5.094 4.350 -0.024 0.000 0.282 109 T C -0.518 174.050 174.700 -0.219 0.000 0.993 109 T CA -0.811 61.267 62.100 -0.036 0.000 0.967 109 T CB 0.474 69.375 68.868 0.055 0.000 0.960 109 T HN 0.478 nan 8.240 nan 0.000 0.441 110 I N 2.755 123.183 120.570 -0.236 0.000 2.382 110 I HA 0.520 4.676 4.170 -0.024 0.000 0.285 110 I C 1.137 177.235 176.117 -0.031 0.000 1.007 110 I CA -0.746 60.359 61.300 -0.325 0.000 1.142 110 I CB 1.275 39.098 38.000 -0.296 0.000 1.289 110 I HN 1.127 nan 8.210 nan 0.000 0.453 111 G N 3.723 112.555 108.800 0.052 0.000 2.305 111 G HA2 -0.231 3.715 3.960 -0.024 0.000 0.287 111 G HA3 -0.231 3.715 3.960 -0.024 0.000 0.287 111 G C 0.159 175.080 174.900 0.034 0.000 1.036 111 G CA 0.125 45.298 45.100 0.121 0.000 0.887 111 G HN 0.552 nan 8.290 nan 0.000 0.505 112 T N 2.191 116.719 114.554 -0.043 0.000 2.771 112 T HA 0.504 4.840 4.350 -0.024 0.000 0.291 112 T C -1.725 172.844 174.700 -0.219 0.000 0.954 112 T CA -0.852 61.114 62.100 -0.225 0.000 1.045 112 T CB 2.067 70.662 68.868 -0.455 0.000 0.917 112 T HN 0.156 nan 8.240 nan 0.000 0.484 113 P HA 0.161 nan 4.420 nan 0.000 0.231 113 P C 0.734 177.969 177.300 -0.107 0.000 1.811 113 P CA -0.292 62.752 63.100 -0.094 0.000 1.051 113 P CB -0.022 31.632 31.700 -0.076 0.000 1.951 114 H N 1.916 121.003 119.070 0.027 0.000 2.457 114 H HA -0.024 4.518 4.556 -0.023 0.000 0.297 114 H C 1.053 176.434 175.328 0.088 0.000 1.092 114 H CA 1.162 57.245 56.048 0.058 0.000 1.309 114 H CB 0.313 30.124 29.762 0.081 0.000 1.382 114 H HN 0.289 nan 8.280 nan 0.000 0.535 115 R N 0.405 121.012 120.500 0.178 0.000 2.507 115 R HA 0.247 4.573 4.340 -0.024 0.000 0.298 115 R C 0.781 177.133 176.300 0.086 0.000 0.999 115 R CA 0.365 56.545 56.100 0.133 0.000 1.082 115 R CB 0.406 30.780 30.300 0.124 0.000 1.246 115 R HN 0.356 nan 8.270 nan 0.000 0.553 116 G N 0.745 109.578 108.800 0.055 0.000 2.760 116 G HA2 -0.251 3.695 3.960 -0.024 0.000 0.246 116 G HA3 -0.251 3.695 3.960 -0.024 0.000 0.246 116 G C -0.835 174.085 174.900 0.033 0.000 1.359 116 G CA -0.162 44.956 45.100 0.029 0.000 0.861 116 G HN 0.245 nan 8.290 nan 0.000 0.541 117 S N -0.971 114.751 115.700 0.036 0.000 2.532 117 S HA 0.611 5.067 4.470 -0.024 0.000 0.299 117 S C 0.932 175.582 174.600 0.084 0.000 1.105 117 S CA 0.365 58.599 58.200 0.058 0.000 1.018 117 S CB 1.756 64.991 63.200 0.058 0.000 1.021 117 S HN 0.658 nan 8.310 nan 0.000 0.483 118 E N 2.695 122.950 120.200 0.093 0.000 2.204 118 E HA -0.029 4.306 4.350 -0.024 0.000 0.195 118 E C 0.946 177.633 176.600 0.145 0.000 0.990 118 E CA 1.098 57.556 56.400 0.096 0.000 0.821 118 E CB -0.149 29.596 29.700 0.074 0.000 0.750 118 E HN 0.761 nan 8.360 nan 0.000 0.477 119 F N 0.639 120.619 119.950 0.050 0.000 2.186 119 F HA -0.062 4.449 4.527 -0.026 0.000 0.299 119 F C 2.118 178.001 175.800 0.139 0.000 1.090 119 F CA 1.113 59.182 58.000 0.115 0.000 1.307 119 F CB -0.269 38.763 39.000 0.052 0.000 1.019 119 F HN 0.031 nan 8.300 nan 0.000 0.489 120 A N -0.159 122.735 122.820 0.122 0.000 1.933 120 A HA -0.181 4.124 4.320 -0.024 0.000 0.218 120 A C 1.965 179.532 177.584 -0.029 0.000 1.175 120 A CA 1.929 53.980 52.037 0.024 0.000 0.628 120 A CB -0.899 18.125 19.000 0.040 0.000 0.814 120 A HN 0.364 nan 8.150 nan 0.000 0.444 121 D N -0.875 119.535 120.400 0.016 0.000 2.123 121 D HA -0.155 4.470 4.640 -0.024 0.000 0.196 121 D C 1.581 177.885 176.300 0.007 0.000 0.992 121 D CA 1.401 55.412 54.000 0.017 0.000 0.833 121 D CB -0.493 40.336 40.800 0.048 0.000 0.954 121 D HN 0.476 nan 8.370 nan 0.000 0.455 122 F N 1.621 121.460 119.950 -0.184 0.000 2.075 122 F HA -0.211 4.300 4.527 -0.026 0.000 0.297 122 F C 2.141 177.779 175.800 -0.269 0.000 1.113 122 F CA 1.105 58.953 58.000 -0.253 0.000 1.218 122 F CB -0.611 38.145 39.000 -0.407 0.000 0.984 122 F HN -0.189 nan 8.300 nan 0.000 0.472 123 V N 0.625 120.147 119.914 -0.654 0.000 2.358 123 V HA -0.319 3.786 4.120 -0.024 0.000 0.246 123 V C 2.487 178.360 176.094 -0.368 0.000 1.047 123 V CA 2.221 64.121 62.300 -0.667 0.000 1.035 123 V CB -0.958 30.604 31.823 -0.434 0.000 0.658 123 V HN 0.483 nan 8.190 nan 0.000 0.452 124 Q N 0.156 119.826 119.800 -0.215 0.000 2.135 124 Q HA -0.164 4.161 4.340 -0.024 0.000 0.204 124 Q C 2.228 178.166 176.000 -0.103 0.000 0.981 124 Q CA 2.005 57.734 55.803 -0.124 0.000 0.856 124 Q CB -0.496 28.201 28.738 -0.068 0.000 0.902 124 Q HN 0.659 nan 8.270 nan 0.000 0.425 125 G N -0.377 108.365 108.800 -0.097 0.000 2.408 125 G HA2 -0.208 3.738 3.960 -0.024 0.000 0.217 125 G HA3 -0.208 3.738 3.960 -0.024 0.000 0.217 125 G C 1.405 176.333 174.900 0.047 0.000 1.150 125 G CA 0.864 45.962 45.100 -0.004 0.000 0.776 125 G HN 0.295 nan 8.290 nan 0.000 0.542 126 V N 0.972 120.792 119.914 -0.156 0.000 2.332 126 V HA -0.152 3.953 4.120 -0.024 0.000 0.248 126 V C 2.909 178.993 176.094 -0.016 0.000 1.055 126 V CA 1.492 63.697 62.300 -0.159 0.000 1.038 126 V CB -0.398 31.147 31.823 -0.463 0.000 0.651 126 V HN 0.356 nan 8.190 nan 0.000 0.450 127 L N 0.058 121.233 121.223 -0.079 0.000 2.131 127 L HA -0.143 4.182 4.340 -0.024 0.000 0.210 127 L C 2.584 179.442 176.870 -0.019 0.000 1.092 127 L CA 1.342 56.150 54.840 -0.055 0.000 0.759 127 L CB -0.683 41.328 42.059 -0.079 0.000 0.903 127 L HN 0.372 nan 8.230 nan 0.000 0.435 128 A N -1.151 121.660 122.820 -0.016 0.000 2.121 128 A HA -0.184 4.122 4.320 -0.024 0.000 0.218 128 A C 1.701 179.176 177.584 -0.182 0.000 1.154 128 A CA 0.999 52.977 52.037 -0.098 0.000 0.679 128 A CB -0.633 18.279 19.000 -0.146 0.000 0.795 128 A HN 0.429 nan 8.150 nan 0.000 0.458 129 Y N -0.286 119.976 120.300 -0.063 0.000 2.529 129 Y HA 0.072 4.607 4.550 -0.025 0.000 0.290 129 Y C 0.530 176.401 175.900 -0.048 0.000 1.177 129 Y CA -0.008 58.061 58.100 -0.051 0.000 1.305 129 Y CB 0.213 38.641 38.460 -0.052 0.000 1.047 129 Y HN 0.219 nan 8.280 nan 0.000 0.522 130 D N 1.227 121.652 120.400 0.041 0.000 2.428 130 D HA 0.107 4.732 4.640 -0.024 0.000 0.221 130 D C -1.751 174.535 176.300 -0.023 0.000 1.123 130 D CA -2.448 51.556 54.000 0.007 0.000 0.869 130 D CB 1.223 42.019 40.800 -0.008 0.000 1.032 130 D HN 0.068 nan 8.370 nan 0.000 0.506 131 P HA -0.093 nan 4.420 nan 0.000 0.230 131 P C 1.030 178.312 177.300 -0.029 0.000 1.158 131 P CA 0.787 63.865 63.100 -0.037 0.000 0.769 131 P CB 0.050 31.731 31.700 -0.031 0.000 0.807 132 T N -5.166 109.375 114.554 -0.022 0.000 3.067 132 T HA 0.252 4.587 4.350 -0.024 0.000 0.257 132 T C 1.715 176.401 174.700 -0.022 0.000 1.105 132 T CA 0.799 62.888 62.100 -0.020 0.000 1.104 132 T CB -0.996 67.863 68.868 -0.015 0.000 0.925 132 T HN 0.200 nan 8.240 nan 0.000 0.498 133 G N 1.383 110.167 108.800 -0.026 0.000 2.196 133 G HA2 -0.298 3.647 3.960 -0.024 0.000 0.268 133 G HA3 -0.298 3.647 3.960 -0.024 0.000 0.268 133 G C 0.784 175.669 174.900 -0.025 0.000 0.975 133 G CA 0.614 45.697 45.100 -0.028 0.000 0.648 133 G HN 0.568 nan 8.290 nan 0.000 0.538 134 L N 0.400 121.610 121.223 -0.022 0.000 2.141 134 L HA -0.036 4.289 4.340 -0.024 0.000 0.209 134 L C 2.945 179.800 176.870 -0.025 0.000 1.094 134 L CA 1.560 56.388 54.840 -0.020 0.000 0.763 134 L CB -0.466 41.583 42.059 -0.016 0.000 0.908 134 L HN 0.306 nan 8.230 nan 0.000 0.437 135 S N -0.533 115.149 115.700 -0.031 0.000 2.370 135 S HA -0.197 4.258 4.470 -0.024 0.000 0.226 135 S C 2.235 176.808 174.600 -0.046 0.000 1.033 135 S CA 1.700 59.874 58.200 -0.043 0.000 1.011 135 S CB -0.148 63.023 63.200 -0.048 0.000 0.852 135 S HN 0.386 nan 8.310 nan 0.000 0.457 136 S N 0.968 116.643 115.700 -0.041 0.000 2.356 136 S HA -0.094 4.362 4.470 -0.024 0.000 0.223 136 S C 2.148 176.730 174.600 -0.031 0.000 1.032 136 S CA 1.547 59.723 58.200 -0.041 0.000 1.005 136 S CB -0.655 62.523 63.200 -0.037 0.000 0.867 136 S HN 0.587 nan 8.310 nan 0.000 0.449 137 T N 1.949 116.490 114.554 -0.022 0.000 2.737 137 T HA -0.033 4.302 4.350 -0.024 0.000 0.265 137 T C 1.951 176.648 174.700 -0.005 0.000 1.038 137 T CA 1.164 63.256 62.100 -0.013 0.000 1.144 137 T CB -0.383 68.478 68.868 -0.010 0.000 0.866 137 T HN 0.169 nan 8.240 nan 0.000 0.434 138 V N 1.266 121.176 119.914 -0.006 0.000 2.307 138 V HA -0.079 4.026 4.120 -0.024 0.000 0.245 138 V C 2.367 178.477 176.094 0.026 0.000 1.045 138 V CA 1.419 63.725 62.300 0.009 0.000 1.024 138 V CB -0.523 31.297 31.823 -0.005 0.000 0.651 138 V HN 0.468 nan 8.190 nan 0.000 0.449 139 I N 0.353 120.915 120.570 -0.013 0.000 2.353 139 I HA -0.159 3.996 4.170 -0.024 0.000 0.248 139 I C 2.649 178.774 176.117 0.012 0.000 1.119 139 I CA 1.184 62.472 61.300 -0.019 0.000 1.417 139 I CB -0.592 37.357 38.000 -0.086 0.000 1.078 139 I HN 0.264 nan 8.210 nan 0.000 0.421 140 A N 1.068 123.878 122.820 -0.017 0.000 1.883 140 A HA -0.222 4.083 4.320 -0.024 0.000 0.217 140 A C 2.578 180.149 177.584 -0.021 0.000 1.186 140 A CA 2.056 54.071 52.037 -0.037 0.000 0.624 140 A CB -0.883 18.097 19.000 -0.033 0.000 0.822 140 A HN 0.424 nan 8.150 nan 0.000 0.444 141 A N -1.257 121.572 122.820 0.015 0.000 1.883 141 A HA -0.090 4.215 4.320 -0.024 0.000 0.217 141 A C 2.091 179.697 177.584 0.038 0.000 1.186 141 A CA 1.661 53.710 52.037 0.020 0.000 0.624 141 A CB -0.782 18.237 19.000 0.031 0.000 0.822 141 A HN 0.681 nan 8.150 nan 0.000 0.444 142 F N 0.632 120.548 119.950 -0.057 0.000 2.069 142 F HA -0.195 4.327 4.527 -0.009 0.000 0.298 142 F C 2.271 178.036 175.800 -0.058 0.000 1.113 142 F CA 2.258 60.232 58.000 -0.043 0.000 1.214 142 F CB -0.169 38.800 39.000 -0.051 0.000 0.978 142 F HN 0.042 nan 8.300 nan 0.000 0.474 143 V N 0.677 120.645 119.914 0.090 0.000 2.427 143 V HA -0.280 3.826 4.120 -0.024 0.000 0.248 143 V C 2.097 177.998 176.094 -0.321 0.000 1.051 143 V CA 1.886 64.082 62.300 -0.173 0.000 1.048 143 V CB -0.854 30.742 31.823 -0.379 0.000 0.666 143 V HN 0.366 nan 8.190 nan 0.000 0.456 144 N N 0.477 119.043 118.700 -0.224 0.000 2.120 144 N HA -0.133 4.592 4.740 -0.024 0.000 0.188 144 N C 1.810 177.296 175.510 -0.041 0.000 1.024 144 N CA 1.418 54.393 53.050 -0.125 0.000 0.852 144 N CB -0.512 37.938 38.487 -0.062 0.000 1.003 144 N HN 0.361 nan 8.380 nan 0.000 0.424 145 V N 1.251 121.121 119.914 -0.073 0.000 2.343 145 V HA -0.201 3.904 4.120 -0.024 0.000 0.247 145 V C 2.016 178.074 176.094 -0.060 0.000 1.051 145 V CA 1.226 63.476 62.300 -0.083 0.000 1.036 145 V CB -0.738 31.000 31.823 -0.141 0.000 0.654 145 V HN 0.183 nan 8.190 nan 0.000 0.451 146 F N 2.098 121.918 119.950 -0.217 0.000 2.091 146 F HA -0.169 4.372 4.527 0.023 0.000 0.299 146 F C 2.180 178.024 175.800 0.074 0.000 1.103 146 F CA 1.986 59.926 58.000 -0.101 0.000 1.228 146 F CB -0.786 38.167 39.000 -0.079 0.000 0.984 146 F HN 0.151 nan 8.300 nan 0.000 0.477 147 G N 0.807 109.792 108.800 0.308 0.000 2.418 147 G HA2 -0.242 3.703 3.960 -0.024 0.000 0.217 147 G HA3 -0.242 3.703 3.960 -0.024 0.000 0.217 147 G C 1.750 176.684 174.900 0.057 0.000 1.158 147 G CA 1.274 46.577 45.100 0.338 0.000 0.771 147 G HN 0.502 nan 8.290 nan 0.000 0.545 148 I N 0.246 120.827 120.570 0.020 0.000 2.226 148 I HA -0.113 4.043 4.170 -0.024 0.000 0.245 148 I C 2.683 178.754 176.117 -0.076 0.000 1.100 148 I CA 0.708 61.993 61.300 -0.025 0.000 1.374 148 I CB -0.231 37.756 38.000 -0.022 0.000 1.057 148 I HN 0.122 nan 8.210 nan 0.000 0.413 149 L N 0.246 121.398 121.223 -0.119 0.000 2.093 149 L HA -0.156 4.169 4.340 -0.024 0.000 0.208 149 L C 2.657 179.421 176.870 -0.177 0.000 1.085 149 L CA 1.841 56.596 54.840 -0.142 0.000 0.755 149 L CB -0.733 41.232 42.059 -0.157 0.000 0.904 149 L HN 0.428 nan 8.230 nan 0.000 0.435 150 T N -4.923 109.467 114.554 -0.274 0.000 3.051 150 T HA 0.011 4.346 4.350 -0.024 0.000 0.255 150 T C 1.134 175.722 174.700 -0.186 0.000 1.085 150 T CA 0.118 62.070 62.100 -0.247 0.000 1.109 150 T CB -0.073 68.557 68.868 -0.397 0.000 0.921 150 T HN 0.125 nan 8.240 nan 0.000 0.488 151 S N 2.374 117.969 115.700 -0.176 0.000 2.563 151 S HA 0.075 4.531 4.470 -0.024 0.000 0.294 151 S C 1.701 176.222 174.600 -0.133 0.000 1.279 151 S CA 0.178 58.278 58.200 -0.168 0.000 1.069 151 S CB 0.372 63.509 63.200 -0.106 0.000 0.828 151 S HN 0.621 nan 8.310 nan 0.000 0.497 152 S N 3.226 118.840 115.700 -0.142 0.000 2.442 152 S HA -0.095 4.361 4.470 -0.024 0.000 0.236 152 S C 1.408 175.970 174.600 -0.063 0.000 1.007 152 S CA 1.030 59.175 58.200 -0.090 0.000 0.965 152 S CB -0.502 62.647 63.200 -0.085 0.000 0.773 152 S HN 0.995 nan 8.310 nan 0.000 0.504 153 S N 0.878 116.539 115.700 -0.065 0.000 2.578 153 S HA 0.283 4.738 4.470 -0.024 0.000 0.231 153 S C 0.210 174.787 174.600 -0.039 0.000 0.994 153 S CA -0.463 57.712 58.200 -0.043 0.000 0.956 153 S CB -0.504 62.672 63.200 -0.039 0.000 0.870 153 S HN 0.411 nan 8.310 nan 0.000 0.494 154 N N 2.779 121.449 118.700 -0.050 0.000 2.716 154 N HA -0.158 4.568 4.740 -0.024 0.000 0.250 154 N C -0.647 174.846 175.510 -0.029 0.000 1.033 154 N CA 0.677 53.702 53.050 -0.043 0.000 0.727 154 N CB -1.778 36.687 38.487 -0.036 0.000 0.950 154 N HN 0.618 nan 8.380 nan 0.000 0.541 155 N N 1.233 119.915 118.700 -0.030 0.000 2.414 155 N HA -0.034 4.691 4.740 -0.024 0.000 0.268 155 N C 1.295 176.805 175.510 0.001 0.000 1.286 155 N CA 0.957 53.998 53.050 -0.016 0.000 0.896 155 N CB 0.556 39.031 38.487 -0.021 0.000 1.093 155 N HN 0.358 nan 8.380 nan 0.000 0.480 156 T N -0.131 114.425 114.554 0.003 0.000 3.129 156 T HA -0.009 4.326 4.350 -0.024 0.000 0.251 156 T C 0.727 175.439 174.700 0.021 0.000 1.117 156 T CA -0.171 61.934 62.100 0.010 0.000 1.034 156 T CB -0.207 68.662 68.868 0.003 0.000 0.968 156 T HN 0.384 nan 8.240 nan 0.000 0.526 157 N N 2.901 121.614 118.700 0.022 0.000 2.807 157 N HA 0.095 4.821 4.740 -0.024 0.000 0.259 157 N C -0.865 174.678 175.510 0.055 0.000 1.149 157 N CA -0.149 52.918 53.050 0.027 0.000 1.042 157 N CB -0.090 38.405 38.487 0.013 0.000 1.367 157 N HN 0.378 nan 8.380 nan 0.000 0.516 158 Q N 1.195 121.040 119.800 0.075 0.000 2.323 158 Q HA 0.271 4.596 4.340 -0.024 0.000 0.271 158 Q C -1.429 174.631 176.000 0.100 0.000 1.048 158 Q CA -0.515 55.371 55.803 0.138 0.000 0.792 158 Q CB 2.265 31.107 28.738 0.173 0.000 1.280 158 Q HN 0.404 nan 8.270 nan 0.000 0.441 159 D N 1.195 121.675 120.400 0.133 0.000 2.429 159 D HA 0.368 4.993 4.640 -0.024 0.000 0.255 159 D C 0.378 176.742 176.300 0.107 0.000 1.257 159 D CA -0.248 53.800 54.000 0.080 0.000 0.890 159 D CB 1.058 41.891 40.800 0.054 0.000 1.267 159 D HN 0.545 nan 8.370 nan 0.000 0.521 160 A N 3.067 125.908 122.820 0.035 0.000 1.902 160 A HA -0.113 4.193 4.320 -0.024 0.000 0.217 160 A C 2.135 179.738 177.584 0.032 0.000 1.181 160 A CA 0.992 53.024 52.037 -0.009 0.000 0.623 160 A CB -0.327 18.524 19.000 -0.249 0.000 0.818 160 A HN 0.612 nan 8.150 nan 0.000 0.443 161 L N -0.923 120.303 121.223 0.005 0.000 2.056 161 L HA -0.173 4.152 4.340 -0.024 0.000 0.207 161 L C 3.093 179.974 176.870 0.019 0.000 1.078 161 L CA 1.000 55.842 54.840 0.003 0.000 0.749 161 L CB -0.548 41.507 42.059 -0.008 0.000 0.901 161 L HN 0.438 nan 8.230 nan 0.000 0.433 162 A N 0.082 122.919 122.820 0.029 0.000 1.902 162 A HA -0.156 4.149 4.320 -0.024 0.000 0.217 162 A C 2.547 180.149 177.584 0.029 0.000 1.181 162 A CA 1.667 53.720 52.037 0.026 0.000 0.623 162 A CB -0.673 18.341 19.000 0.024 0.000 0.818 162 A HN 0.392 nan 8.150 nan 0.000 0.443 163 A N -0.377 122.485 122.820 0.070 0.000 1.877 163 A HA -0.061 4.244 4.320 -0.024 0.000 0.216 163 A C 2.149 179.767 177.584 0.056 0.000 1.186 163 A CA 1.806 53.891 52.037 0.080 0.000 0.620 163 A CB -0.663 18.468 19.000 0.218 0.000 0.822 163 A HN 0.742 nan 8.150 nan 0.000 0.443 164 L N -0.046 121.216 121.223 0.065 0.000 2.017 164 L HA -0.128 4.198 4.340 -0.024 0.000 0.208 164 L C 2.286 179.161 176.870 0.009 0.000 1.073 164 L CA 2.722 57.583 54.840 0.036 0.000 0.745 164 L CB -0.627 41.441 42.059 0.016 0.000 0.894 164 L HN 0.455 nan 8.230 nan 0.000 0.432 165 K N -1.322 119.081 120.400 0.005 0.000 2.063 165 K HA -0.184 4.121 4.320 -0.024 0.000 0.208 165 K C 1.889 178.487 176.600 -0.004 0.000 1.048 165 K CA 1.956 58.243 56.287 0.001 0.000 0.928 165 K CB -0.266 32.237 32.500 0.005 0.000 0.713 165 K HN 0.415 nan 8.250 nan 0.000 0.442 166 T N 1.474 116.016 114.554 -0.019 0.000 2.737 166 T HA -0.142 4.193 4.350 -0.024 0.000 0.269 166 T C 1.461 176.118 174.700 -0.072 0.000 1.040 166 T CA 1.334 63.398 62.100 -0.061 0.000 1.142 166 T CB -0.042 68.765 68.868 -0.102 0.000 0.861 166 T HN 0.212 nan 8.240 nan 0.000 0.456 167 L N 1.304 122.500 121.223 -0.045 0.000 2.592 167 L HA 0.153 4.478 4.340 -0.024 0.000 0.227 167 L C 1.334 178.201 176.870 -0.006 0.000 1.127 167 L CA -0.165 54.652 54.840 -0.039 0.000 0.884 167 L CB -0.574 41.469 42.059 -0.027 0.000 1.065 167 L HN 0.297 nan 8.230 nan 0.000 0.457 168 T N -3.783 110.774 114.554 0.004 0.000 2.860 168 T HA 0.038 4.373 4.350 -0.024 0.000 0.299 168 T C 1.517 176.235 174.700 0.030 0.000 1.045 168 T CA 0.085 62.196 62.100 0.018 0.000 1.071 168 T CB 1.179 70.055 68.868 0.015 0.000 0.985 168 T HN 0.284 nan 8.240 nan 0.000 0.537 169 T N -0.577 114.001 114.554 0.039 0.000 2.821 169 T HA -0.034 4.302 4.350 -0.024 0.000 0.267 169 T C 2.302 177.035 174.700 0.055 0.000 1.046 169 T CA 0.787 62.917 62.100 0.050 0.000 1.139 169 T CB -0.870 68.028 68.868 0.051 0.000 0.871 169 T HN 0.815 nan 8.240 nan 0.000 0.454 170 A N 1.303 124.151 122.820 0.047 0.000 1.898 170 A HA -0.064 4.241 4.320 -0.024 0.000 0.216 170 A C 2.436 180.057 177.584 0.062 0.000 1.181 170 A CA 1.820 53.887 52.037 0.050 0.000 0.620 170 A CB -0.919 18.105 19.000 0.038 0.000 0.819 170 A HN 0.510 nan 8.150 nan 0.000 0.442 171 Q N -0.203 119.632 119.800 0.058 0.000 2.123 171 Q HA 0.060 4.386 4.340 -0.024 0.000 0.199 171 Q C 2.023 178.090 176.000 0.112 0.000 0.966 171 Q CA 1.868 57.715 55.803 0.074 0.000 0.845 171 Q CB -0.610 28.156 28.738 0.047 0.000 0.907 171 Q HN 0.541 nan 8.270 nan 0.000 0.439 172 A N 0.227 123.103 122.820 0.094 0.000 1.933 172 A HA -0.071 4.235 4.320 -0.024 0.000 0.218 172 A C 2.257 179.957 177.584 0.192 0.000 1.175 172 A CA 1.802 53.922 52.037 0.138 0.000 0.628 172 A CB -1.070 17.985 19.000 0.092 0.000 0.814 172 A HN 0.491 nan 8.150 nan 0.000 0.444 173 A N -1.042 121.860 122.820 0.137 0.000 1.902 173 A HA -0.080 4.226 4.320 -0.024 0.000 0.217 173 A C 2.303 179.965 177.584 0.130 0.000 1.181 173 A CA 2.261 54.372 52.037 0.124 0.000 0.623 173 A CB -1.220 17.833 19.000 0.088 0.000 0.818 173 A HN 0.422 nan 8.150 nan 0.000 0.443 174 T N -1.580 113.054 114.554 0.133 0.000 2.746 174 T HA -0.168 4.167 4.350 -0.024 0.000 0.267 174 T C 1.778 176.594 174.700 0.194 0.000 1.039 174 T CA 1.628 63.807 62.100 0.132 0.000 1.142 174 T CB -0.451 68.490 68.868 0.121 0.000 0.866 174 T HN 0.537 nan 8.240 nan 0.000 0.444 175 Y N 2.937 123.316 120.300 0.130 0.000 2.151 175 Y HA -0.227 4.310 4.550 -0.022 0.000 0.284 175 Y C 2.162 178.205 175.900 0.239 0.000 1.166 175 Y CA 1.384 59.611 58.100 0.211 0.000 1.163 175 Y CB -0.491 38.064 38.460 0.158 0.000 0.974 175 Y HN 0.157 nan 8.280 nan 0.000 0.511 176 N N 0.067 118.888 118.700 0.202 0.000 2.309 176 N HA -0.148 4.578 4.740 -0.024 0.000 0.182 176 N C 1.676 177.206 175.510 0.033 0.000 1.018 176 N CA 1.450 54.567 53.050 0.111 0.000 0.876 176 N CB -0.350 38.231 38.487 0.158 0.000 0.972 176 N HN 0.602 nan 8.380 nan 0.000 0.434 177 Q N 0.230 120.049 119.800 0.032 0.000 2.123 177 Q HA 0.057 4.382 4.340 -0.024 0.000 0.199 177 Q C 1.130 177.073 176.000 -0.095 0.000 0.966 177 Q CA 0.771 56.565 55.803 -0.015 0.000 0.845 177 Q CB 0.027 28.768 28.738 0.005 0.000 0.907 177 Q HN 0.344 nan 8.270 nan 0.000 0.439 178 N N -0.464 118.156 118.700 -0.133 0.000 2.354 178 N HA -0.072 4.653 4.740 -0.024 0.000 0.179 178 N C -0.228 174.802 175.510 -0.800 0.000 1.021 178 N CA 1.002 53.825 53.050 -0.379 0.000 0.887 178 N CB 0.307 38.634 38.487 -0.267 0.000 0.974 178 N HN 0.252 nan 8.380 nan 0.000 0.437 179 Y N 0.580 120.730 120.300 -0.250 0.000 2.470 179 Y HA 0.340 4.876 4.550 -0.023 0.000 0.352 179 Y C -2.211 173.594 175.900 -0.159 0.000 0.967 179 Y CA -2.108 55.829 58.100 -0.271 0.000 1.121 179 Y CB 0.876 39.027 38.460 -0.515 0.000 1.149 179 Y HN -0.060 nan 8.280 nan 0.000 0.641 180 P HA 0.095 nan 4.420 nan 0.000 0.270 180 P C -0.078 177.252 177.300 0.051 0.000 1.223 180 P CA 0.139 63.244 63.100 0.007 0.000 0.785 180 P CB 1.906 33.592 31.700 -0.023 0.000 0.923 181 S N -0.154 115.590 115.700 0.074 0.000 2.572 181 S HA 0.506 4.961 4.470 -0.024 0.000 0.274 181 S C 0.929 175.554 174.600 0.042 0.000 1.150 181 S CA -0.158 58.101 58.200 0.099 0.000 0.944 181 S CB 1.052 64.386 63.200 0.224 0.000 1.071 181 S HN 0.439 nan 8.310 nan 0.000 0.479 182 A N 3.423 126.246 122.820 0.005 0.000 2.076 182 A HA 0.126 4.431 4.320 -0.024 0.000 0.220 182 A C 1.854 179.387 177.584 -0.085 0.000 1.160 182 A CA 1.768 53.782 52.037 -0.038 0.000 0.653 182 A CB -1.008 17.961 19.000 -0.052 0.000 0.801 182 A HN 1.163 nan 8.150 nan 0.000 0.455 183 G N -1.150 107.566 108.800 -0.140 0.000 2.848 183 G HA2 0.319 4.264 3.960 -0.024 0.000 0.208 183 G HA3 0.319 4.264 3.960 -0.024 0.000 0.208 183 G C 0.405 175.187 174.900 -0.196 0.000 1.152 183 G CA -0.058 44.837 45.100 -0.341 0.000 0.789 183 G HN 0.396 nan 8.290 nan 0.000 0.531 184 L N 0.804 122.009 121.223 -0.030 0.000 2.317 184 L HA 0.558 4.883 4.340 -0.024 0.000 0.281 184 L C 1.108 177.985 176.870 0.011 0.000 1.024 184 L CA -1.027 53.829 54.840 0.026 0.000 0.810 184 L CB 1.825 43.936 42.059 0.086 0.000 1.240 184 L HN 0.106 nan 8.230 nan 0.000 0.427 185 G N 1.376 110.187 108.800 0.018 0.000 2.653 185 G HA2 0.464 4.409 3.960 -0.024 0.000 0.265 185 G HA3 0.464 4.409 3.960 -0.024 0.000 0.265 185 G C -0.092 174.827 174.900 0.031 0.000 1.237 185 G CA -0.248 44.864 45.100 0.019 0.000 0.946 185 G HN 0.768 nan 8.290 nan 0.000 0.522 186 A N 0.280 123.116 122.820 0.027 0.000 2.445 186 A HA 0.520 4.825 4.320 -0.024 0.000 0.242 186 A C -1.962 175.647 177.584 0.041 0.000 1.075 186 A CA -0.758 51.297 52.037 0.030 0.000 0.777 186 A CB -0.217 18.796 19.000 0.023 0.000 1.013 186 A HN 0.453 nan 8.150 nan 0.000 0.493 187 P HA 0.228 nan 4.420 nan 0.000 0.262 187 P C 1.015 178.341 177.300 0.045 0.000 1.182 187 P CA 1.848 64.980 63.100 0.052 0.000 0.761 187 P CB 0.511 32.242 31.700 0.050 0.000 0.795 188 G N 2.439 111.268 108.800 0.049 0.000 2.184 188 G HA2 -0.313 3.632 3.960 -0.024 0.000 0.264 188 G HA3 -0.313 3.632 3.960 -0.024 0.000 0.264 188 G C 1.113 176.036 174.900 0.038 0.000 0.975 188 G CA 0.611 45.736 45.100 0.042 0.000 0.642 188 G HN 0.617 nan 8.290 nan 0.000 0.536 189 S N -1.446 114.278 115.700 0.040 0.000 2.478 189 S HA 0.157 4.612 4.470 -0.024 0.000 0.222 189 S C 1.713 176.335 174.600 0.037 0.000 1.008 189 S CA 1.300 59.521 58.200 0.034 0.000 0.928 189 S CB -0.028 63.190 63.200 0.031 0.000 0.781 189 S HN 1.998 nan 8.310 nan 0.000 0.518 190 c N 1.333 119.961 118.600 0.047 0.000 4.114 190 c HA -0.137 4.418 4.570 -0.024 0.000 0.300 190 c C 0.005 174.124 174.090 0.048 0.000 1.423 190 c CA 0.909 57.270 56.329 0.052 0.000 2.034 190 c CB -2.771 39.767 42.510 0.047 0.000 1.299 190 c HN 0.857 nan 8.230 nan 0.000 0.727 191 Q N 0.247 120.074 119.800 0.045 0.000 2.433 191 Q HA 0.742 5.068 4.340 -0.024 0.000 0.279 191 Q C 0.169 176.191 176.000 0.036 0.000 1.105 191 Q CA 0.265 56.090 55.803 0.037 0.000 0.815 191 Q CB 1.875 30.628 28.738 0.025 0.000 1.403 191 Q HN 0.548 nan 8.270 nan 0.000 0.435 192 T N -0.025 114.545 114.554 0.027 0.000 2.814 192 T HA 0.780 5.115 4.350 -0.024 0.000 0.284 192 T C 0.209 174.899 174.700 -0.017 0.000 0.998 192 T CA 0.232 62.337 62.100 0.008 0.000 0.935 192 T CB 0.379 69.252 68.868 0.008 0.000 1.167 192 T HN 0.674 nan 8.240 nan 0.000 0.545 193 G N -0.147 108.619 108.800 -0.057 0.000 3.099 193 G HA2 0.659 4.604 3.960 -0.024 0.000 0.151 193 G HA3 0.659 4.604 3.960 -0.024 0.000 0.151 193 G C -0.335 174.510 174.900 -0.092 0.000 1.265 193 G CA -0.098 44.961 45.100 -0.069 0.000 0.981 193 G HN 0.970 nan 8.290 nan 0.000 0.601 194 A N 0.206 122.959 122.820 -0.112 0.000 2.304 194 A HA 0.619 4.924 4.320 -0.024 0.000 0.271 194 A C -1.149 176.336 177.584 -0.166 0.000 1.091 194 A CA -0.936 51.034 52.037 -0.112 0.000 0.812 194 A CB 0.840 19.784 19.000 -0.094 0.000 1.056 194 A HN 0.364 nan 8.150 nan 0.000 0.489 195 P HA 0.040 nan 4.420 nan 0.000 0.236 195 P C 0.370 177.536 177.300 -0.223 0.000 1.177 195 P CA 1.274 64.256 63.100 -0.197 0.000 0.773 195 P CB 0.046 31.663 31.700 -0.138 0.000 0.878 196 T N -2.585 111.875 114.554 -0.157 0.000 2.864 196 T HA 0.591 4.926 4.350 -0.024 0.000 0.299 196 T C -1.190 173.450 174.700 -0.100 0.000 1.166 196 T CA -0.830 61.199 62.100 -0.119 0.000 1.007 196 T CB 2.747 71.565 68.868 -0.082 0.000 1.219 196 T HN 0.102 nan 8.240 nan 0.000 0.506 197 E N 0.071 120.223 120.200 -0.080 0.000 2.367 197 E HA 0.624 4.959 4.350 -0.024 0.000 0.273 197 E C -1.519 174.982 176.600 -0.165 0.000 0.903 197 E CA -1.119 55.222 56.400 -0.098 0.000 0.764 197 E CB 2.132 31.796 29.700 -0.061 0.000 1.252 197 E HN 0.522 nan 8.360 nan 0.000 0.446 198 T N 1.583 116.043 114.554 -0.157 0.000 2.833 198 T HA 0.384 4.719 4.350 -0.024 0.000 0.297 198 T C -0.938 173.653 174.700 -0.180 0.000 1.015 198 T CA -0.557 61.430 62.100 -0.189 0.000 0.963 198 T CB 1.030 69.829 68.868 -0.116 0.000 0.955 198 T HN 0.337 nan 8.240 nan 0.000 0.449 199 V N 2.451 122.214 119.914 -0.252 0.000 2.407 199 V HA 0.635 4.740 4.120 -0.024 0.000 0.291 199 V C 1.122 177.144 176.094 -0.119 0.000 1.018 199 V CA -0.543 61.660 62.300 -0.162 0.000 0.842 199 V CB 1.181 32.920 31.823 -0.140 0.000 0.996 199 V HN 1.137 nan 8.190 nan 0.000 0.426 200 G N 3.564 112.319 108.800 -0.075 0.000 2.296 200 G HA2 0.009 3.955 3.960 -0.024 0.000 0.282 200 G HA3 0.009 3.955 3.960 -0.024 0.000 0.282 200 G C 1.177 176.044 174.900 -0.055 0.000 1.014 200 G CA 0.895 45.963 45.100 -0.053 0.000 0.812 200 G HN 2.356 nan 8.290 nan 0.000 0.508 201 G N -1.666 107.092 108.800 -0.070 0.000 2.175 201 G HA2 -0.273 3.673 3.960 -0.024 0.000 0.244 201 G HA3 -0.273 3.673 3.960 -0.024 0.000 0.244 201 G C 0.013 174.870 174.900 -0.071 0.000 0.982 201 G CA 0.332 45.396 45.100 -0.060 0.000 0.641 201 G HN 1.040 nan 8.290 nan 0.000 0.527 202 N N 1.180 119.812 118.700 -0.114 0.000 2.424 202 N HA 0.412 5.138 4.740 -0.024 0.000 0.271 202 N C -0.487 174.871 175.510 -0.253 0.000 0.985 202 N CA -0.086 52.892 53.050 -0.120 0.000 0.921 202 N CB 1.466 39.916 38.487 -0.061 0.000 1.149 202 N HN 0.097 nan 8.380 nan 0.000 0.492 203 T N 1.907 116.382 114.554 -0.132 0.000 2.832 203 T HA 0.207 4.543 4.350 -0.024 0.000 0.296 203 T C -0.193 174.511 174.700 0.005 0.000 0.968 203 T CA 0.021 62.047 62.100 -0.124 0.000 1.107 203 T CB 0.251 69.095 68.868 -0.040 0.000 0.916 203 T HN 0.352 nan 8.240 nan 0.000 0.517 204 H N 1.723 120.782 119.070 -0.018 0.000 2.489 204 H HA 0.429 4.971 4.556 -0.024 0.000 0.343 204 H C -0.353 174.961 175.328 -0.023 0.000 1.086 204 H CA -1.116 54.929 56.048 -0.006 0.000 1.198 204 H CB 1.275 31.044 29.762 0.012 0.000 1.490 204 H HN 0.320 nan 8.280 nan 0.000 0.504 205 L N 4.789 126.088 121.223 0.126 0.000 2.319 205 L HA 0.283 4.609 4.340 -0.024 0.000 0.280 205 L C -0.499 176.328 176.870 -0.071 0.000 1.099 205 L CA -0.325 54.502 54.840 -0.022 0.000 0.828 205 L CB 0.562 42.670 42.059 0.080 0.000 1.150 205 L HN 0.386 nan 8.230 nan 0.000 0.442 206 L N 4.261 125.299 121.223 -0.308 0.000 2.341 206 L HA 0.574 4.899 4.340 -0.024 0.000 0.278 206 L C -1.103 175.555 176.870 -0.353 0.000 1.005 206 L CA -0.667 54.040 54.840 -0.222 0.000 0.818 206 L CB 1.460 43.279 42.059 -0.399 0.000 1.259 206 L HN 0.425 nan 8.230 nan 0.000 0.418 207 Y N 0.332 120.747 120.300 0.191 0.000 2.588 207 Y HA 0.635 5.171 4.550 -0.024 0.000 0.343 207 Y C -0.033 176.029 175.900 0.270 0.000 1.065 207 Y CA -0.789 57.449 58.100 0.231 0.000 1.038 207 Y CB 2.573 41.227 38.460 0.323 0.000 1.297 207 Y HN 0.598 nan 8.280 nan 0.000 0.467 208 S N 0.097 116.063 115.700 0.443 0.000 2.596 208 S HA 0.827 5.283 4.470 -0.024 0.000 0.270 208 S C -1.815 173.073 174.600 0.481 0.000 1.155 208 S CA -0.914 57.483 58.200 0.330 0.000 0.827 208 S CB 1.828 65.242 63.200 0.358 0.000 1.130 208 S HN 0.879 nan 8.310 nan 0.000 0.467 209 W N -0.154 121.300 121.300 0.255 0.000 3.042 209 W HA 0.931 5.576 4.660 -0.025 0.000 0.342 209 W C -1.144 175.556 176.519 0.301 0.000 1.240 209 W CA -0.934 56.577 57.345 0.277 0.000 1.166 209 W CB 0.968 30.651 29.460 0.373 0.000 1.469 209 W HN 1.038 nan 8.180 nan 0.000 0.579 210 A N 0.874 124.046 122.820 0.587 0.000 2.475 210 A HA 0.857 5.163 4.320 -0.024 0.000 0.301 210 A C -0.536 177.349 177.584 0.502 0.000 1.059 210 A CA -0.504 51.796 52.037 0.438 0.000 0.710 210 A CB 1.251 20.423 19.000 0.287 0.000 1.288 210 A HN 1.483 nan 8.150 nan 0.000 0.408 211 G N -0.011 109.074 108.800 0.475 0.000 2.348 211 G HA2 0.503 4.449 3.960 -0.024 0.000 0.312 211 G HA3 0.503 4.449 3.960 -0.024 0.000 0.312 211 G C 0.165 175.230 174.900 0.275 0.000 1.126 211 G CA 0.275 45.639 45.100 0.440 0.000 0.865 211 G HN 1.325 nan 8.290 nan 0.000 0.474 212 T N -0.808 113.864 114.554 0.196 0.000 3.533 212 T HA 0.475 4.811 4.350 -0.024 0.000 0.275 212 T C 1.504 176.277 174.700 0.122 0.000 1.000 212 T CA 0.459 62.640 62.100 0.135 0.000 1.015 212 T CB 0.923 69.843 68.868 0.086 0.000 1.153 212 T HN 0.625 nan 8.240 nan 0.000 0.504 213 A N 1.664 124.582 122.820 0.164 0.000 1.940 213 A HA 0.182 4.487 4.320 -0.024 0.000 0.219 213 A C 1.106 178.770 177.584 0.133 0.000 1.176 213 A CA 0.692 52.820 52.037 0.151 0.000 0.631 213 A CB -0.398 18.715 19.000 0.188 0.000 0.814 213 A HN 0.637 nan 8.150 nan 0.000 0.446 214 I N 1.367 122.011 120.570 0.124 0.000 2.308 214 I HA 0.247 4.402 4.170 -0.024 0.000 0.293 214 I C -0.454 175.705 176.117 0.070 0.000 1.078 214 I CA -0.045 61.317 61.300 0.103 0.000 1.292 214 I CB 0.252 38.283 38.000 0.052 0.000 1.423 214 I HN 0.278 nan 8.210 nan 0.000 0.493 215 Q N 8.084 127.930 119.800 0.078 0.000 2.316 215 Q HA 0.461 4.786 4.340 -0.024 0.000 0.264 215 Q C -2.395 173.631 176.000 0.043 0.000 0.987 215 Q CA -1.916 53.920 55.803 0.055 0.000 0.852 215 Q CB 2.470 31.242 28.738 0.056 0.000 1.287 215 Q HN 0.332 nan 8.270 nan 0.000 0.448 216 P HA 0.080 nan 4.420 nan 0.000 0.276 216 P C 0.141 177.456 177.300 0.025 0.000 1.243 216 P CA 0.077 63.186 63.100 0.015 0.000 0.768 216 P CB 0.734 32.437 31.700 0.005 0.000 0.856 217 T N 0.847 115.420 114.554 0.031 0.000 3.041 217 T HA 0.388 4.723 4.350 -0.024 0.000 0.276 217 T C 0.419 175.134 174.700 0.026 0.000 0.948 217 T CA -0.112 62.008 62.100 0.032 0.000 0.885 217 T CB 0.087 68.982 68.868 0.045 0.000 1.175 217 T HN 0.404 nan 8.240 nan 0.000 0.529 218 I N 0.507 121.091 120.570 0.022 0.000 2.842 218 I HA 0.626 4.782 4.170 -0.024 0.000 0.297 218 I C -1.979 174.144 176.117 0.010 0.000 1.380 218 I CA -0.760 60.550 61.300 0.017 0.000 1.018 218 I CB 2.275 40.288 38.000 0.021 0.000 1.311 218 I HN 0.060 nan 8.210 nan 0.000 0.439 219 S N 6.440 122.144 115.700 0.007 0.000 2.659 219 S HA 0.716 5.172 4.470 -0.024 0.000 0.312 219 S C -1.356 173.246 174.600 0.003 0.000 1.114 219 S CA -0.473 57.728 58.200 0.003 0.000 1.063 219 S CB 1.099 64.300 63.200 0.002 0.000 0.996 219 S HN 0.680 nan 8.310 nan 0.000 0.478 220 V N 2.157 122.072 119.914 0.002 0.000 2.482 220 V HA 0.876 4.982 4.120 -0.024 0.000 0.295 220 V C 0.654 176.748 176.094 -0.001 0.000 1.026 220 V CA 0.029 62.330 62.300 0.002 0.000 0.856 220 V CB 0.492 32.318 31.823 0.004 0.000 1.001 220 V HN 1.511 nan 8.190 nan 0.000 0.424 221 G N 2.866 111.666 108.800 -0.001 0.000 2.323 221 G HA2 0.140 4.085 3.960 -0.024 0.000 0.292 221 G HA3 0.140 4.085 3.960 -0.024 0.000 0.292 221 G C 1.451 176.349 174.900 -0.004 0.000 1.040 221 G CA 0.987 46.086 45.100 -0.002 0.000 0.942 221 G HN 2.854 nan 8.290 nan 0.000 0.506 222 G N -3.213 105.584 108.800 -0.004 0.000 2.234 222 G HA2 -0.089 3.856 3.960 -0.024 0.000 0.260 222 G HA3 -0.089 3.856 3.960 -0.024 0.000 0.260 222 G C 0.490 175.383 174.900 -0.012 0.000 0.987 222 G CA 0.587 45.683 45.100 -0.007 0.000 0.625 222 G HN 1.688 nan 8.290 nan 0.000 0.532 223 V N 1.881 121.788 119.914 -0.012 0.000 2.439 223 V HA 0.597 4.703 4.120 -0.024 0.000 0.282 223 V C 0.569 176.653 176.094 -0.017 0.000 1.039 223 V CA 0.066 62.355 62.300 -0.019 0.000 0.913 223 V CB 1.617 33.430 31.823 -0.017 0.000 0.983 223 V HN 0.263 nan 8.190 nan 0.000 0.460 224 T N 4.108 118.646 114.554 -0.026 0.000 2.767 224 T HA 0.562 4.898 4.350 -0.024 0.000 0.288 224 T C 0.446 175.129 174.700 -0.029 0.000 0.963 224 T CA -0.200 61.886 62.100 -0.022 0.000 1.019 224 T CB 1.354 70.206 68.868 -0.027 0.000 0.923 224 T HN 0.925 nan 8.240 nan 0.000 0.468 225 G N 1.199 109.995 108.800 -0.008 0.000 2.412 225 G HA2 0.682 4.627 3.960 -0.024 0.000 0.318 225 G HA3 0.682 4.627 3.960 -0.024 0.000 0.318 225 G C -0.732 174.178 174.900 0.016 0.000 1.146 225 G CA -0.700 44.405 45.100 0.008 0.000 0.882 225 G HN 0.938 nan 8.290 nan 0.000 0.501 226 A N 0.493 123.329 122.820 0.026 0.000 2.346 226 A HA 0.927 5.232 4.320 -0.024 0.000 0.313 226 A C -0.103 177.660 177.584 0.298 0.000 1.140 226 A CA -0.600 51.479 52.037 0.070 0.000 0.826 226 A CB 1.707 20.647 19.000 -0.100 0.000 1.332 226 A HN 0.699 nan 8.150 nan 0.000 0.457 227 T N 0.923 115.641 114.554 0.274 0.000 2.861 227 T HA 0.388 4.724 4.350 -0.024 0.000 0.287 227 T C -1.350 173.514 174.700 0.274 0.000 1.003 227 T CA -0.284 61.976 62.100 0.267 0.000 0.977 227 T CB 1.358 70.298 68.868 0.120 0.000 0.996 227 T HN 0.606 nan 8.240 nan 0.000 0.448 228 D N 2.491 123.024 120.400 0.222 0.000 2.453 228 D HA 0.116 4.742 4.640 -0.024 0.000 0.223 228 D C 1.546 177.895 176.300 0.081 0.000 1.183 228 D CA -0.269 53.832 54.000 0.169 0.000 0.933 228 D CB 0.746 41.599 40.800 0.088 0.000 1.038 228 D HN 0.619 nan 8.370 nan 0.000 0.513 229 T N -0.472 114.137 114.554 0.093 0.000 3.113 229 T HA -0.148 4.188 4.350 -0.024 0.000 0.263 229 T C 1.765 176.505 174.700 0.066 0.000 1.143 229 T CA 0.918 63.056 62.100 0.064 0.000 1.090 229 T CB -0.202 68.700 68.868 0.057 0.000 0.922 229 T HN 0.236 nan 8.240 nan 0.000 0.521 230 S N 1.507 117.262 115.700 0.091 0.000 2.481 230 S HA -0.001 4.454 4.470 -0.024 0.000 0.231 230 S C 1.084 175.725 174.600 0.067 0.000 0.996 230 S CA 0.421 58.684 58.200 0.106 0.000 0.942 230 S CB -0.951 62.339 63.200 0.150 0.000 0.768 230 S HN 0.825 nan 8.310 nan 0.000 0.520 231 T N -0.270 114.306 114.554 0.035 0.000 2.918 231 T HA 0.671 5.006 4.350 -0.024 0.000 0.286 231 T C -0.068 174.630 174.700 -0.003 0.000 1.026 231 T CA -1.079 61.025 62.100 0.006 0.000 1.031 231 T CB 0.914 69.766 68.868 -0.027 0.000 1.046 231 T HN 0.228 nan 8.240 nan 0.000 0.479 232 I N 2.962 123.528 120.570 -0.007 0.000 2.668 232 I HA 0.173 4.329 4.170 -0.024 0.000 0.285 232 I C -2.066 174.032 176.117 -0.031 0.000 1.168 232 I CA -1.892 59.400 61.300 -0.013 0.000 1.424 232 I CB 0.120 38.113 38.000 -0.011 0.000 1.377 232 I HN 0.407 nan 8.210 nan 0.000 0.560 233 P HA 0.001 nan 4.420 nan 0.000 0.258 233 P C 0.648 177.910 177.300 -0.063 0.000 1.172 233 P CA 0.422 63.489 63.100 -0.055 0.000 0.762 233 P CB 0.373 32.048 31.700 -0.041 0.000 0.764 234 L N 1.614 122.782 121.223 -0.092 0.000 3.530 234 L HA -0.327 3.998 4.340 -0.024 0.000 0.357 234 L C 1.743 178.573 176.870 -0.065 0.000 2.051 234 L CA 1.928 56.715 54.840 -0.089 0.000 2.804 234 L CB -2.117 39.899 42.059 -0.071 0.000 1.640 234 L HN 0.277 nan 8.230 nan 0.000 0.757 235 V N -2.778 117.107 119.914 -0.048 0.000 3.380 235 V HA 0.108 4.214 4.120 -0.024 0.000 0.268 235 V C 1.086 177.161 176.094 -0.031 0.000 1.168 235 V CA 1.019 63.298 62.300 -0.035 0.000 1.156 235 V CB -0.423 31.384 31.823 -0.026 0.000 0.785 235 V HN 0.459 nan 8.190 nan 0.000 0.487 236 D N 2.232 122.612 120.400 -0.035 0.000 2.487 236 D HA 0.062 4.687 4.640 -0.024 0.000 0.243 236 D C -1.493 174.791 176.300 -0.027 0.000 1.154 236 D CA -1.133 52.851 54.000 -0.026 0.000 0.876 236 D CB 1.881 42.666 40.800 -0.025 0.000 1.161 236 D HN 0.207 nan 8.370 nan 0.000 0.478 237 P HA -0.072 nan 4.420 nan 0.000 0.225 237 P C 0.840 178.125 177.300 -0.026 0.000 1.148 237 P CA 0.802 63.889 63.100 -0.022 0.000 0.779 237 P CB 0.189 31.879 31.700 -0.017 0.000 0.780 238 A N -0.148 122.657 122.820 -0.024 0.000 2.019 238 A HA -0.231 4.075 4.320 -0.024 0.000 0.219 238 A C 2.004 179.568 177.584 -0.034 0.000 1.164 238 A CA 1.744 53.764 52.037 -0.029 0.000 0.644 238 A CB -1.602 17.387 19.000 -0.019 0.000 0.805 238 A HN 0.248 nan 8.150 nan 0.000 0.449 239 N N -0.159 118.519 118.700 -0.037 0.000 2.289 239 N HA -0.032 4.694 4.740 -0.024 0.000 0.184 239 N C 1.779 177.266 175.510 -0.038 0.000 1.016 239 N CA 0.909 53.933 53.050 -0.043 0.000 0.872 239 N CB -0.152 38.300 38.487 -0.058 0.000 0.973 239 N HN 0.533 nan 8.380 nan 0.000 0.433 240 A N 0.395 123.194 122.820 -0.035 0.000 1.911 240 A HA 0.141 4.446 4.320 -0.024 0.000 0.212 240 A C 1.788 179.352 177.584 -0.033 0.000 1.189 240 A CA 0.596 52.615 52.037 -0.031 0.000 0.639 240 A CB -0.064 18.919 19.000 -0.027 0.000 0.839 240 A HN 0.138 nan 8.150 nan 0.000 0.449 241 L N -0.508 120.692 121.223 -0.037 0.000 2.640 241 L HA 0.202 4.528 4.340 -0.024 0.000 0.230 241 L C -0.288 176.546 176.870 -0.059 0.000 1.123 241 L CA 0.073 54.886 54.840 -0.044 0.000 0.900 241 L CB 0.462 42.497 42.059 -0.040 0.000 1.146 241 L HN 0.238 nan 8.230 nan 0.000 0.484 242 D N 0.117 120.481 120.400 -0.059 0.000 2.402 242 D HA 0.187 4.812 4.640 -0.024 0.000 0.252 242 D C -1.921 174.343 176.300 -0.060 0.000 1.294 242 D CA -1.845 52.110 54.000 -0.075 0.000 0.948 242 D CB 1.987 42.736 40.800 -0.084 0.000 1.202 242 D HN -0.218 nan 8.370 nan 0.000 0.561 243 P HA -0.123 nan 4.420 nan 0.000 0.222 243 P C 1.135 178.411 177.300 -0.040 0.000 1.147 243 P CA 0.670 63.744 63.100 -0.043 0.000 0.790 243 P CB 0.176 31.851 31.700 -0.043 0.000 0.780 244 S N -1.531 114.135 115.700 -0.056 0.000 2.481 244 S HA -0.076 4.380 4.470 -0.024 0.000 0.231 244 S C 1.753 176.340 174.600 -0.022 0.000 0.996 244 S CA 1.272 59.443 58.200 -0.048 0.000 0.942 244 S CB -1.640 61.517 63.200 -0.072 0.000 0.768 244 S HN 0.114 nan 8.310 nan 0.000 0.520 245 T N 3.319 117.862 114.554 -0.018 0.000 2.643 245 T HA 0.076 4.411 4.350 -0.024 0.000 0.264 245 T C 1.705 176.431 174.700 0.043 0.000 1.045 245 T CA 1.567 63.672 62.100 0.008 0.000 1.155 245 T CB -0.538 68.324 68.868 -0.010 0.000 0.863 245 T HN 0.328 nan 8.240 nan 0.000 0.420 246 L N 0.688 121.929 121.223 0.029 0.000 2.156 246 L HA 0.044 4.369 4.340 -0.024 0.000 0.208 246 L C 3.033 179.963 176.870 0.099 0.000 1.095 246 L CA 0.819 55.702 54.840 0.071 0.000 0.770 246 L CB -0.650 41.425 42.059 0.027 0.000 0.914 246 L HN 0.249 nan 8.230 nan 0.000 0.439 247 A N 0.269 123.111 122.820 0.036 0.000 1.902 247 A HA -0.156 4.149 4.320 -0.024 0.000 0.217 247 A C 2.215 179.782 177.584 -0.029 0.000 1.181 247 A CA 1.445 53.483 52.037 0.002 0.000 0.623 247 A CB -0.618 18.366 19.000 -0.026 0.000 0.818 247 A HN 0.366 nan 8.150 nan 0.000 0.443 248 L N -2.156 119.060 121.223 -0.012 0.000 2.217 248 L HA -0.048 4.278 4.340 -0.024 0.000 0.211 248 L C 2.334 179.202 176.870 -0.003 0.000 1.107 248 L CA 0.812 55.626 54.840 -0.044 0.000 0.783 248 L CB -0.376 41.681 42.059 -0.005 0.000 0.919 248 L HN 0.509 nan 8.230 nan 0.000 0.442 249 F N 0.875 120.794 119.950 -0.051 0.000 2.134 249 F HA -0.107 4.405 4.527 -0.026 0.000 0.299 249 F C 2.185 177.955 175.800 -0.050 0.000 1.097 249 F CA 1.495 59.472 58.000 -0.037 0.000 1.264 249 F CB -0.523 38.464 39.000 -0.021 0.000 1.001 249 F HN -0.018 nan 8.300 nan 0.000 0.479 250 G N -0.579 108.188 108.800 -0.056 0.000 2.433 250 G HA2 -0.317 3.628 3.960 -0.024 0.000 0.216 250 G HA3 -0.317 3.628 3.960 -0.024 0.000 0.216 250 G C 1.654 176.435 174.900 -0.199 0.000 1.186 250 G CA 1.645 46.669 45.100 -0.125 0.000 0.779 250 G HN 0.464 nan 8.290 nan 0.000 0.543 251 T N -1.061 113.349 114.554 -0.241 0.000 2.833 251 T HA 0.067 4.403 4.350 -0.024 0.000 0.269 251 T C 2.429 176.956 174.700 -0.289 0.000 1.054 251 T CA 1.608 63.462 62.100 -0.409 0.000 1.135 251 T CB -0.577 67.713 68.868 -0.963 0.000 0.869 251 T HN 0.265 nan 8.240 nan 0.000 0.466 252 G N 0.925 109.564 108.800 -0.268 0.000 2.422 252 G HA2 -0.117 3.829 3.960 -0.024 0.000 0.218 252 G HA3 -0.117 3.829 3.960 -0.024 0.000 0.218 252 G C 1.649 176.400 174.900 -0.248 0.000 1.140 252 G CA 1.198 46.170 45.100 -0.213 0.000 0.775 252 G HN 0.532 nan 8.290 nan 0.000 0.545 253 T N 0.749 115.080 114.554 -0.372 0.000 2.777 253 T HA -0.074 4.261 4.350 -0.024 0.000 0.266 253 T C 2.575 177.147 174.700 -0.215 0.000 1.040 253 T CA 1.045 62.937 62.100 -0.346 0.000 1.141 253 T CB -0.169 68.426 68.868 -0.455 0.000 0.868 253 T HN 0.063 nan 8.240 nan 0.000 0.444 254 V N 2.003 121.803 119.914 -0.190 0.000 2.287 254 V HA -0.206 3.899 4.120 -0.024 0.000 0.248 254 V C 2.624 178.640 176.094 -0.129 0.000 1.053 254 V CA 1.480 63.658 62.300 -0.204 0.000 1.027 254 V CB -0.584 31.090 31.823 -0.249 0.000 0.646 254 V HN 0.463 nan 8.190 nan 0.000 0.447 255 M N 0.260 119.829 119.600 -0.052 0.000 2.065 255 M HA -0.160 4.306 4.480 -0.024 0.000 0.259 255 M C 2.441 178.718 176.300 -0.039 0.000 1.069 255 M CA 2.295 57.588 55.300 -0.012 0.000 1.110 255 M CB -1.120 31.477 32.600 -0.004 0.000 1.328 255 M HN 0.523 nan 8.290 nan 0.000 0.405 256 V N -1.722 118.152 119.914 -0.066 0.000 2.626 256 V HA -0.138 3.967 4.120 -0.024 0.000 0.252 256 V C 1.656 177.719 176.094 -0.052 0.000 1.067 256 V CA 1.684 63.953 62.300 -0.051 0.000 1.081 256 V CB -1.075 30.713 31.823 -0.058 0.000 0.686 256 V HN 0.423 nan 8.190 nan 0.000 0.468 257 N N 0.940 119.594 118.700 -0.076 0.000 2.521 257 N HA 0.062 4.787 4.740 -0.024 0.000 0.188 257 N C 1.275 176.749 175.510 -0.060 0.000 1.146 257 N CA 0.541 53.548 53.050 -0.072 0.000 0.893 257 N CB 0.014 38.443 38.487 -0.096 0.000 0.975 257 N HN 0.610 nan 8.380 nan 0.000 0.451 258 R N -0.258 120.212 120.500 -0.050 0.000 2.507 258 R HA 0.167 4.492 4.340 -0.024 0.000 0.298 258 R C 0.703 177.001 176.300 -0.003 0.000 0.999 258 R CA 0.040 56.127 56.100 -0.023 0.000 1.082 258 R CB 0.542 30.832 30.300 -0.017 0.000 1.246 258 R HN 0.025 nan 8.270 nan 0.000 0.553 259 G N 1.364 110.160 108.800 -0.007 0.000 2.147 259 G HA2 -0.339 3.606 3.960 -0.024 0.000 0.244 259 G HA3 -0.339 3.606 3.960 -0.024 0.000 0.244 259 G C 0.907 175.815 174.900 0.012 0.000 1.005 259 G CA 0.668 45.771 45.100 0.004 0.000 0.713 259 G HN 0.461 nan 8.290 nan 0.000 0.515 260 S N -0.352 115.355 115.700 0.011 0.000 2.423 260 S HA 0.382 4.837 4.470 -0.024 0.000 0.231 260 S C 2.213 176.828 174.600 0.026 0.000 1.014 260 S CA 1.356 59.570 58.200 0.024 0.000 0.965 260 S CB -0.126 63.088 63.200 0.025 0.000 0.785 260 S HN 2.568 nan 8.310 nan 0.000 0.495 261 G N 1.812 110.622 108.800 0.017 0.000 2.698 261 G HA2 -0.258 3.688 3.960 -0.024 0.000 0.233 261 G HA3 -0.258 3.688 3.960 -0.024 0.000 0.233 261 G C -0.410 174.504 174.900 0.024 0.000 1.352 261 G CA -0.254 44.858 45.100 0.020 0.000 0.879 261 G HN 1.075 nan 8.290 nan 0.000 0.567 262 Q N 0.738 120.558 119.800 0.032 0.000 2.333 262 Q HA 0.365 4.690 4.340 -0.024 0.000 0.299 262 Q C 0.525 176.558 176.000 0.056 0.000 1.067 262 Q CA 0.762 56.590 55.803 0.042 0.000 0.943 262 Q CB 0.306 29.072 28.738 0.046 0.000 1.233 262 Q HN 1.096 nan 8.270 nan 0.000 0.401 263 N N 1.222 119.960 118.700 0.064 0.000 3.106 263 N HA 0.063 4.788 4.740 -0.024 0.000 0.253 263 N C -1.147 174.425 175.510 0.102 0.000 1.506 263 N CA -0.341 52.754 53.050 0.076 0.000 0.876 263 N CB 0.804 39.316 38.487 0.042 0.000 1.452 263 N HN 0.661 nan 8.380 nan 0.000 0.542 264 D N -2.484 117.991 120.400 0.125 0.000 2.368 264 D HA 0.281 4.907 4.640 -0.024 0.000 0.218 264 D C 1.153 177.518 176.300 0.110 0.000 1.112 264 D CA 0.629 54.732 54.000 0.173 0.000 0.834 264 D CB -0.064 40.904 40.800 0.280 0.000 0.953 264 D HN 1.002 nan 8.370 nan 0.000 0.505 265 G N -0.054 108.757 108.800 0.018 0.000 2.376 265 G HA2 -0.279 3.666 3.960 -0.024 0.000 0.208 265 G HA3 -0.279 3.666 3.960 -0.024 0.000 0.208 265 G C 0.837 175.625 174.900 -0.187 0.000 1.032 265 G CA 0.448 45.498 45.100 -0.084 0.000 0.641 265 G HN 0.928 nan 8.290 nan 0.000 0.503 266 V N -2.486 117.329 119.914 -0.165 0.000 3.392 266 V HA 0.695 4.800 4.120 -0.024 0.000 0.285 266 V C 0.227 176.253 176.094 -0.113 0.000 1.582 266 V CA 0.384 62.562 62.300 -0.203 0.000 1.034 266 V CB 0.889 32.502 31.823 -0.351 0.000 0.846 266 V HN 0.783 nan 8.190 nan 0.000 0.431 267 V N 2.187 122.071 119.914 -0.049 0.000 2.623 267 V HA 0.677 4.782 4.120 -0.024 0.000 0.304 267 V C 0.315 176.452 176.094 0.072 0.000 1.054 267 V CA 0.160 62.472 62.300 0.020 0.000 0.882 267 V CB 1.864 33.719 31.823 0.054 0.000 1.002 267 V HN 0.545 nan 8.190 nan 0.000 0.424 268 S N 3.611 119.354 115.700 0.071 0.000 2.603 268 S HA 0.288 4.744 4.470 -0.024 0.000 0.268 268 S C 1.127 175.790 174.600 0.104 0.000 1.317 268 S CA -0.085 58.163 58.200 0.079 0.000 1.012 268 S CB 1.256 64.496 63.200 0.067 0.000 0.926 268 S HN 0.819 nan 8.310 nan 0.000 0.539 269 K N 0.450 120.912 120.400 0.102 0.000 2.020 269 K HA -0.166 4.139 4.320 -0.024 0.000 0.212 269 K C 1.980 178.649 176.600 0.115 0.000 1.050 269 K CA 2.067 58.422 56.287 0.113 0.000 0.929 269 K CB -0.804 31.750 32.500 0.090 0.000 0.714 269 K HN 0.788 nan 8.250 nan 0.000 0.443 270 c N 0.230 118.887 118.600 0.095 0.000 2.413 270 c HA -0.064 4.491 4.570 -0.024 0.000 0.276 270 c C 3.039 177.201 174.090 0.120 0.000 1.248 270 c CA 1.212 57.598 56.329 0.095 0.000 1.742 270 c CB -0.899 41.657 42.510 0.076 0.000 2.017 270 c HN 0.650 nan 8.230 nan 0.000 0.481 271 S N 0.347 116.120 115.700 0.122 0.000 2.402 271 S HA -0.041 4.415 4.470 -0.024 0.000 0.229 271 S C 1.890 176.617 174.600 0.211 0.000 1.021 271 S CA 1.276 59.562 58.200 0.143 0.000 0.974 271 S CB -0.211 63.052 63.200 0.104 0.000 0.800 271 S HN 0.629 nan 8.310 nan 0.000 0.484 272 A N 0.708 123.652 122.820 0.206 0.000 2.167 272 A HA 0.343 4.648 4.320 -0.024 0.000 0.214 272 A C 0.702 178.482 177.584 0.327 0.000 1.151 272 A CA 0.022 52.220 52.037 0.268 0.000 0.735 272 A CB -0.324 18.805 19.000 0.215 0.000 0.802 272 A HN 0.517 nan 8.150 nan 0.000 0.467 273 L N 0.071 121.437 121.223 0.239 0.000 2.410 273 L HA 0.346 4.672 4.340 -0.024 0.000 0.273 273 L C -0.353 176.603 176.870 0.143 0.000 1.144 273 L CA 0.069 55.018 54.840 0.182 0.000 0.863 273 L CB 0.090 42.222 42.059 0.122 0.000 1.140 273 L HN 0.439 nan 8.230 nan 0.000 0.463 274 Y N 2.823 123.100 120.300 -0.038 0.000 2.474 274 Y HA 0.497 5.034 4.550 -0.023 0.000 0.326 274 Y C 0.343 176.227 175.900 -0.027 0.000 1.160 274 Y CA 0.107 58.112 58.100 -0.158 0.000 1.056 274 Y CB 1.308 39.529 38.460 -0.398 0.000 1.330 274 Y HN 0.773 nan 8.280 nan 0.000 0.447 275 G N 4.075 112.552 108.800 -0.539 0.000 2.564 275 G HA2 -0.351 3.594 3.960 -0.024 0.000 0.273 275 G HA3 -0.351 3.594 3.960 -0.024 0.000 0.273 275 G C -0.378 174.425 174.900 -0.163 0.000 1.242 275 G CA 0.305 45.127 45.100 -0.465 0.000 0.951 275 G HN 0.986 nan 8.290 nan 0.000 0.564 276 Q N -0.070 119.657 119.800 -0.122 0.000 2.307 276 Q HA 0.445 4.770 4.340 -0.024 0.000 0.261 276 Q C 0.038 176.141 176.000 0.172 0.000 1.051 276 Q CA -0.498 55.314 55.803 0.015 0.000 0.911 276 Q CB 0.498 29.235 28.738 -0.002 0.000 1.227 276 Q HN 0.544 nan 8.270 nan 0.000 0.418 277 V N 7.506 127.507 119.914 0.145 0.000 2.370 277 V HA -0.008 4.097 4.120 -0.024 0.000 0.257 277 V C 1.194 177.408 176.094 0.199 0.000 1.064 277 V CA 0.155 62.571 62.300 0.194 0.000 0.975 277 V CB 0.450 32.356 31.823 0.138 0.000 1.067 277 V HN 0.922 nan 8.190 nan 0.000 0.485 278 L N 3.105 124.500 121.223 0.287 0.000 2.109 278 L HA 0.097 4.422 4.340 -0.024 0.000 0.207 278 L C 1.081 177.996 176.870 0.076 0.000 1.086 278 L CA 1.212 56.179 54.840 0.213 0.000 0.760 278 L CB 0.085 42.303 42.059 0.266 0.000 0.910 278 L HN 0.705 nan 8.230 nan 0.000 0.437 279 S N -1.914 113.841 115.700 0.093 0.000 2.558 279 S HA 0.273 4.728 4.470 -0.024 0.000 0.277 279 S C 0.000 174.596 174.600 -0.007 0.000 1.143 279 S CA -0.167 57.958 58.200 -0.125 0.000 0.865 279 S CB 1.382 64.219 63.200 -0.605 0.000 1.102 279 S HN 0.173 nan 8.310 nan 0.000 0.454 280 T N -0.021 114.493 114.554 -0.067 0.000 3.200 280 T HA 0.349 4.685 4.350 -0.024 0.000 0.284 280 T C 0.609 175.265 174.700 -0.073 0.000 1.009 280 T CA -0.021 62.089 62.100 0.016 0.000 0.907 280 T CB 0.186 69.092 68.868 0.065 0.000 1.120 280 T HN 0.288 nan 8.240 nan 0.000 0.534 281 S N 0.361 115.901 115.700 -0.267 0.000 2.539 281 S HA 0.310 4.766 4.470 -0.024 0.000 0.221 281 S C -0.292 174.118 174.600 -0.316 0.000 0.987 281 S CA -0.599 57.449 58.200 -0.254 0.000 0.929 281 S CB -0.221 62.822 63.200 -0.262 0.000 0.832 281 S HN 0.571 nan 8.310 nan 0.000 0.492 282 Y N 3.161 123.272 120.300 -0.315 0.000 2.717 282 Y HA 0.056 4.592 4.550 -0.023 0.000 0.330 282 Y C 0.988 176.648 175.900 -0.401 0.000 1.217 282 Y CA -0.201 57.506 58.100 -0.655 0.000 1.506 282 Y CB 0.023 37.680 38.460 -1.338 0.000 1.268 282 Y HN -0.044 nan 8.280 nan 0.000 0.561 283 K N 4.262 124.554 120.400 -0.181 0.000 2.502 283 K HA 0.076 4.381 4.320 -0.024 0.000 0.244 283 K C -1.262 175.475 176.600 0.230 0.000 1.249 283 K CA -0.132 56.173 56.287 0.029 0.000 1.193 283 K CB 0.001 32.525 32.500 0.039 0.000 1.674 283 K HN 0.439 nan 8.250 nan 0.000 0.302 284 W N 1.673 123.060 121.300 0.145 0.000 2.785 284 W HA 0.172 4.820 4.660 -0.019 0.000 0.333 284 W C 0.205 176.791 176.519 0.111 0.000 1.062 284 W CA -1.909 55.503 57.345 0.113 0.000 1.233 284 W CB 0.716 30.251 29.460 0.125 0.000 1.413 284 W HN 0.343 nan 8.180 nan 0.000 0.489 285 N N -0.243 118.634 118.700 0.295 0.000 2.413 285 N HA 0.052 4.777 4.740 -0.024 0.000 0.266 285 N C 0.934 176.557 175.510 0.189 0.000 1.238 285 N CA 0.070 53.245 53.050 0.207 0.000 0.972 285 N CB 0.313 38.880 38.487 0.132 0.000 1.210 285 N HN 0.484 nan 8.380 nan 0.000 0.547 286 H N -0.884 118.233 119.070 0.078 0.000 2.387 286 H HA 0.033 4.572 4.556 -0.027 0.000 0.299 286 H C 1.216 176.569 175.328 0.042 0.000 1.090 286 H CA 1.740 57.846 56.048 0.096 0.000 1.332 286 H CB 0.047 29.836 29.762 0.046 0.000 1.386 286 H HN 0.449 nan 8.280 nan 0.000 0.516 287 L N 0.176 121.375 121.223 -0.040 0.000 2.270 287 L HA -0.056 4.270 4.340 -0.024 0.000 0.210 287 L C 1.657 178.326 176.870 -0.336 0.000 1.104 287 L CA 1.084 55.790 54.840 -0.223 0.000 0.804 287 L CB -0.364 41.594 42.059 -0.167 0.000 0.937 287 L HN 0.281 nan 8.230 nan 0.000 0.450 288 D N 0.063 120.295 120.400 -0.280 0.000 2.182 288 D HA -0.214 4.411 4.640 -0.024 0.000 0.201 288 D C 1.898 177.717 176.300 -0.800 0.000 0.986 288 D CA 1.001 54.723 54.000 -0.463 0.000 0.847 288 D CB 0.078 40.645 40.800 -0.389 0.000 0.942 288 D HN 0.448 nan 8.370 nan 0.000 0.467 289 E N 0.076 119.883 120.200 -0.655 0.000 2.204 289 E HA -0.112 4.224 4.350 -0.024 0.000 0.195 289 E C 1.662 177.892 176.600 -0.615 0.000 0.990 289 E CA 0.606 56.608 56.400 -0.663 0.000 0.821 289 E CB -0.046 29.516 29.700 -0.229 0.000 0.750 289 E HN 0.512 nan 8.360 nan 0.000 0.477 290 I N -2.575 117.581 120.570 -0.691 0.000 3.877 290 I HA 0.331 4.486 4.170 -0.024 0.000 0.332 290 I C 0.023 175.923 176.117 -0.363 0.000 1.525 290 I CA -0.543 60.391 61.300 -0.610 0.000 1.146 290 I CB 0.209 37.558 38.000 -1.085 0.000 1.137 290 I HN -0.140 nan 8.210 nan 0.000 0.424 291 N N 2.167 120.657 118.700 -0.350 0.000 2.754 291 N HA -0.189 4.536 4.740 -0.024 0.000 0.248 291 N C -0.588 174.803 175.510 -0.199 0.000 1.093 291 N CA 0.933 53.860 53.050 -0.204 0.000 0.699 291 N CB -0.493 37.980 38.487 -0.022 0.000 1.016 291 N HN 0.654 nan 8.380 nan 0.000 0.552 292 Q N -0.163 119.455 119.800 -0.304 0.000 2.359 292 Q HA 0.473 4.798 4.340 -0.024 0.000 0.275 292 Q C 0.110 175.948 176.000 -0.270 0.000 1.082 292 Q CA -0.801 54.805 55.803 -0.328 0.000 0.849 292 Q CB 1.335 29.855 28.738 -0.363 0.000 1.377 292 Q HN 0.299 nan 8.270 nan 0.000 0.452 293 L N 2.019 123.088 121.223 -0.255 0.000 2.331 293 L HA 0.227 4.552 4.340 -0.024 0.000 0.278 293 L C 0.680 177.302 176.870 -0.414 0.000 1.106 293 L CA -0.181 54.465 54.840 -0.323 0.000 0.824 293 L CB 0.161 42.073 42.059 -0.245 0.000 1.142 293 L HN 0.624 nan 8.230 nan 0.000 0.443 294 L N 4.439 125.215 121.223 -0.745 0.000 3.737 294 L HA -0.299 4.026 4.340 -0.024 0.000 0.418 294 L C 1.141 177.669 176.870 -0.571 0.000 1.216 294 L CA 0.584 54.770 54.840 -1.090 0.000 0.915 294 L CB -2.099 39.643 42.059 -0.528 0.000 1.834 294 L HN 1.148 nan 8.230 nan 0.000 0.943 295 G N -1.984 106.584 108.800 -0.386 0.000 2.179 295 G HA2 -0.274 3.671 3.960 -0.024 0.000 0.260 295 G HA3 -0.274 3.671 3.960 -0.024 0.000 0.260 295 G C 0.192 175.042 174.900 -0.083 0.000 0.977 295 G CA 0.055 45.115 45.100 -0.068 0.000 0.641 295 G HN 0.332 nan 8.290 nan 0.000 0.533 296 V N 2.221 122.057 119.914 -0.131 0.000 2.488 296 V HA 0.654 4.759 4.120 -0.024 0.000 0.277 296 V C 0.786 176.829 176.094 -0.085 0.000 1.046 296 V CA 0.459 62.705 62.300 -0.089 0.000 0.986 296 V CB 1.031 32.797 31.823 -0.095 0.000 0.989 296 V HN 0.769 nan 8.190 nan 0.000 0.475 297 R N 3.282 123.755 120.500 -0.045 0.000 2.774 297 R HA 0.742 5.068 4.340 -0.024 0.000 0.272 297 R C 0.062 176.371 176.300 0.016 0.000 1.000 297 R CA -0.716 55.372 56.100 -0.019 0.000 0.906 297 R CB 1.534 31.827 30.300 -0.012 0.000 1.227 297 R HN 0.701 nan 8.270 nan 0.000 0.468 298 G N -0.094 108.731 108.800 0.042 0.000 2.614 298 G HA2 0.283 4.228 3.960 -0.024 0.000 0.239 298 G HA3 0.283 4.228 3.960 -0.024 0.000 0.239 298 G C 0.903 175.837 174.900 0.057 0.000 1.240 298 G CA -0.153 44.974 45.100 0.044 0.000 0.842 298 G HN 0.785 nan 8.290 nan 0.000 0.584 299 A N 0.909 123.753 122.820 0.039 0.000 2.019 299 A HA -0.082 4.224 4.320 -0.024 0.000 0.219 299 A C 2.021 179.637 177.584 0.053 0.000 1.164 299 A CA 1.428 53.488 52.037 0.039 0.000 0.644 299 A CB -0.159 18.854 19.000 0.022 0.000 0.805 299 A HN 0.561 nan 8.150 nan 0.000 0.449 300 N N -0.029 118.709 118.700 0.062 0.000 2.336 300 N HA 0.198 4.923 4.740 -0.024 0.000 0.189 300 N C 0.355 175.924 175.510 0.099 0.000 1.113 300 N CA 0.726 53.815 53.050 0.064 0.000 0.858 300 N CB -0.019 38.497 38.487 0.048 0.000 0.970 300 N HN 0.421 nan 8.380 nan 0.000 0.471 301 A N 1.037 123.951 122.820 0.157 0.000 2.366 301 A HA 0.282 4.587 4.320 -0.024 0.000 0.272 301 A C 0.239 178.008 177.584 0.308 0.000 1.135 301 A CA -0.372 51.842 52.037 0.295 0.000 0.804 301 A CB 0.446 19.680 19.000 0.390 0.000 1.064 301 A HN 0.083 nan 8.150 nan 0.000 0.499 302 E N 0.976 121.380 120.200 0.341 0.000 2.422 302 E HA 0.161 4.496 4.350 -0.024 0.000 0.260 302 E C -0.192 176.697 176.600 0.481 0.000 1.108 302 E CA 0.074 56.663 56.400 0.314 0.000 0.943 302 E CB 0.481 30.270 29.700 0.148 0.000 0.961 302 E HN 0.609 nan 8.360 nan 0.000 0.443 303 D N 2.190 122.754 120.400 0.273 0.000 2.338 303 D HA 0.034 4.659 4.640 -0.024 0.000 0.255 303 D C -1.707 174.707 176.300 0.190 0.000 1.237 303 D CA -2.090 52.017 54.000 0.179 0.000 0.883 303 D CB 0.878 41.741 40.800 0.104 0.000 1.087 303 D HN 0.106 nan 8.370 nan 0.000 0.485 304 P HA -0.113 nan 4.420 nan 0.000 0.222 304 P C 1.496 178.792 177.300 -0.006 0.000 1.153 304 P CA 0.277 63.284 63.100 -0.155 0.000 0.798 304 P CB 0.444 31.746 31.700 -0.664 0.000 0.796 305 V N 1.187 121.110 119.914 0.016 0.000 2.307 305 V HA -0.206 3.899 4.120 -0.024 0.000 0.245 305 V C 2.869 179.014 176.094 0.085 0.000 1.045 305 V CA 2.244 64.580 62.300 0.060 0.000 1.024 305 V CB -1.754 30.097 31.823 0.046 0.000 0.651 305 V HN 0.103 nan 8.190 nan 0.000 0.449 306 A N -0.250 122.616 122.820 0.078 0.000 1.933 306 A HA -0.142 4.163 4.320 -0.024 0.000 0.218 306 A C 2.398 180.038 177.584 0.093 0.000 1.175 306 A CA 1.941 54.029 52.037 0.085 0.000 0.628 306 A CB -0.642 18.398 19.000 0.066 0.000 0.814 306 A HN 0.331 nan 8.150 nan 0.000 0.444 307 V N 0.161 120.118 119.914 0.071 0.000 2.295 307 V HA -0.274 3.832 4.120 -0.024 0.000 0.246 307 V C 2.413 178.520 176.094 0.022 0.000 1.049 307 V CA 2.122 64.407 62.300 -0.025 0.000 1.024 307 V CB -0.629 31.111 31.823 -0.138 0.000 0.648 307 V HN 0.586 nan 8.190 nan 0.000 0.447 308 I N -0.510 120.159 120.570 0.166 0.000 2.252 308 I HA -0.225 3.931 4.170 -0.024 0.000 0.245 308 I C 2.739 178.994 176.117 0.230 0.000 1.102 308 I CA 1.566 63.047 61.300 0.303 0.000 1.385 308 I CB -0.438 37.752 38.000 0.317 0.000 1.064 308 I HN 0.215 nan 8.210 nan 0.000 0.414 309 R N 0.641 121.248 120.500 0.179 0.000 2.073 309 R HA -0.164 4.162 4.340 -0.024 0.000 0.234 309 R C 2.238 178.657 176.300 0.198 0.000 1.134 309 R CA 2.102 58.316 56.100 0.189 0.000 0.952 309 R CB -0.359 30.070 30.300 0.216 0.000 0.850 309 R HN 0.237 nan 8.270 nan 0.000 0.433 310 T N -0.241 114.448 114.554 0.226 0.000 2.759 310 T HA -0.179 4.156 4.350 -0.024 0.000 0.269 310 T C 1.457 176.183 174.700 0.043 0.000 1.042 310 T CA 1.790 63.995 62.100 0.177 0.000 1.140 310 T CB -0.412 68.554 68.868 0.164 0.000 0.864 310 T HN 0.474 nan 8.240 nan 0.000 0.455 311 H N 1.227 120.287 119.070 -0.016 0.000 2.389 311 H HA 0.223 4.765 4.556 -0.025 0.000 0.299 311 H C 2.198 177.495 175.328 -0.052 0.000 1.081 311 H CA 1.224 57.258 56.048 -0.024 0.000 1.345 311 H CB -0.492 29.356 29.762 0.144 0.000 1.393 311 H HN 0.297 nan 8.280 nan 0.000 0.520 312 A N 0.366 123.134 122.820 -0.088 0.000 1.908 312 A HA -0.261 4.044 4.320 -0.024 0.000 0.218 312 A C 2.339 179.758 177.584 -0.274 0.000 1.181 312 A CA 1.933 53.868 52.037 -0.169 0.000 0.627 312 A CB -0.828 18.128 19.000 -0.073 0.000 0.818 312 A HN 0.631 nan 8.150 nan 0.000 0.445 313 N N -0.537 117.927 118.700 -0.392 0.000 2.166 313 N HA -0.192 4.534 4.740 -0.024 0.000 0.186 313 N C 1.907 177.235 175.510 -0.303 0.000 1.019 313 N CA 1.630 54.371 53.050 -0.516 0.000 0.856 313 N CB -0.273 37.570 38.487 -1.074 0.000 0.993 313 N HN 0.526 nan 8.380 nan 0.000 0.426 314 R N 0.192 120.538 120.500 -0.256 0.000 2.083 314 R HA -0.091 4.234 4.340 -0.024 0.000 0.237 314 R C 1.998 178.176 176.300 -0.202 0.000 1.137 314 R CA 1.301 57.288 56.100 -0.189 0.000 0.951 314 R CB -0.332 29.866 30.300 -0.169 0.000 0.851 314 R HN 0.295 nan 8.270 nan 0.000 0.434 315 L N 0.863 121.888 121.223 -0.330 0.000 2.046 315 L HA -0.202 4.124 4.340 -0.024 0.000 0.208 315 L C 2.798 179.618 176.870 -0.084 0.000 1.077 315 L CA 1.723 56.449 54.840 -0.191 0.000 0.747 315 L CB -0.567 41.358 42.059 -0.223 0.000 0.896 315 L HN 0.288 nan 8.230 nan 0.000 0.432 316 K N 0.865 121.190 120.400 -0.125 0.000 2.032 316 K HA -0.194 4.111 4.320 -0.024 0.000 0.209 316 K C 2.094 178.658 176.600 -0.061 0.000 1.048 316 K CA 1.486 57.716 56.287 -0.094 0.000 0.927 316 K CB -0.131 32.288 32.500 -0.135 0.000 0.712 316 K HN 0.265 nan 8.250 nan 0.000 0.441 317 L N 0.283 121.467 121.223 -0.066 0.000 2.275 317 L HA -0.069 4.256 4.340 -0.024 0.000 0.215 317 L C 2.362 179.237 176.870 0.009 0.000 1.119 317 L CA 0.801 55.625 54.840 -0.027 0.000 0.790 317 L CB -0.352 41.692 42.059 -0.025 0.000 0.919 317 L HN 0.274 nan 8.230 nan 0.000 0.443 318 A N -0.416 122.420 122.820 0.027 0.000 2.208 318 A HA 0.283 4.589 4.320 -0.024 0.000 0.209 318 A C 1.740 179.367 177.584 0.073 0.000 1.161 318 A CA 0.841 52.923 52.037 0.075 0.000 0.782 318 A CB -0.237 18.851 19.000 0.146 0.000 0.816 318 A HN 0.509 nan 8.150 nan 0.000 0.477 319 G N -1.531 107.297 108.800 0.048 0.000 2.144 319 G HA2 -0.089 3.857 3.960 -0.024 0.000 0.218 319 G HA3 -0.089 3.857 3.960 -0.024 0.000 0.218 319 G C 0.342 175.292 174.900 0.083 0.000 0.988 319 G CA 0.523 45.652 45.100 0.048 0.000 0.659 319 G HN 1.664 nan 8.290 nan 0.000 0.522 320 V N 0.000 119.979 119.914 0.108 0.000 2.409 320 V HA 0.000 4.105 4.120 -0.024 0.000 0.244 320 V CA 0.000 62.430 62.300 0.217 0.000 1.235 320 V CB 0.000 31.995 31.823 0.287 0.000 1.184 320 V HN 0.000 nan 8.190 nan 0.000 0.556