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 1hqd_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADNYAATRYP IILVHGLTGT DKYAGVLEYW YGIQEDLQQR GATVYVANLS DATA SEQUENCE GFQSDDGPNG RGEQLLAYVK TVLAATGATK VNLVGHSQGG LTSRYVAAVA DATA SEQUENCE PDLVASVTTI GTPHRGSEFA DFVQGVLAYD PTGLSSTVIA AFVNVFGILT DATA SEQUENCE SSSNNTNQDA LAALKTLTTA QAATYNQNYP SAGLGAPGSc QTGAPTETVG DATA SEQUENCE GNTHLLYSWA GTAIQPTISV FGVTGATDTS TIPLVDPANA LDPSTLALFG DATA SEQUENCE TGTVMVNRGS GQNDGVVSKc SALYGQVLST SYKWNHLDEI NQLLGVRGAN DATA SEQUENCE AEDPVAVIRT HANRLKLAGV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.590 177.584 0.009 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 0.001 0.000 0.831 2 D N -0.527 119.888 120.400 0.024 0.000 3.145 2 D HA 0.345 4.995 4.640 0.017 0.000 0.345 2 D C -0.826 175.505 176.300 0.050 0.000 1.391 2 D CA -0.384 53.638 54.000 0.036 0.000 0.930 2 D CB 0.255 41.083 40.800 0.047 0.000 1.451 2 D HN 0.167 nan 8.370 nan 0.000 0.555 3 N N -1.050 117.689 118.700 0.064 0.000 2.416 3 N HA 0.070 4.820 4.740 0.017 0.000 0.267 3 N C 0.013 175.567 175.510 0.074 0.000 1.294 3 N CA -0.156 52.924 53.050 0.050 0.000 0.891 3 N CB 0.195 38.693 38.487 0.019 0.000 1.238 3 N HN 0.321 nan 8.380 nan 0.000 0.508 4 Y N 1.765 122.058 120.300 -0.012 0.000 2.207 4 Y HA -0.145 4.410 4.550 0.008 0.000 0.287 4 Y C 1.671 177.563 175.900 -0.013 0.000 1.156 4 Y CA 1.639 59.733 58.100 -0.010 0.000 1.182 4 Y CB 0.207 38.664 38.460 -0.006 0.000 0.979 4 Y HN 0.142 nan 8.280 nan 0.000 0.521 5 A N -0.461 122.357 122.820 -0.003 0.000 2.545 5 A HA 0.645 4.975 4.320 0.017 0.000 0.277 5 A C 0.767 178.313 177.584 -0.063 0.000 1.301 5 A CA 0.142 52.129 52.037 -0.084 0.000 0.935 5 A CB -0.965 18.047 19.000 0.018 0.000 1.093 5 A HN 0.357 nan 8.150 nan 0.000 0.519 6 A N 1.687 124.473 122.820 -0.057 0.000 2.544 6 A HA 0.491 4.821 4.320 0.017 0.000 0.301 6 A C 0.901 178.441 177.584 -0.072 0.000 1.368 6 A CA 0.423 52.431 52.037 -0.048 0.000 1.045 6 A CB -1.048 17.931 19.000 -0.034 0.000 1.129 6 A HN 0.643 nan 8.150 nan 0.000 0.540 7 T N -0.474 114.041 114.554 -0.066 0.000 2.899 7 T HA 0.357 4.718 4.350 0.017 0.000 0.284 7 T C 1.181 175.817 174.700 -0.106 0.000 1.004 7 T CA -0.478 61.576 62.100 -0.076 0.000 1.043 7 T CB 1.299 70.142 68.868 -0.041 0.000 1.013 7 T HN 0.648 nan 8.240 nan 0.000 0.518 8 R N 0.280 120.671 120.500 -0.181 0.000 2.073 8 R HA -0.027 4.323 4.340 0.017 0.000 0.234 8 R C -0.247 175.794 176.300 -0.431 0.000 1.134 8 R CA 1.020 56.899 56.100 -0.367 0.000 0.952 8 R CB -0.208 29.746 30.300 -0.577 0.000 0.850 8 R HN 0.707 nan 8.270 nan 0.000 0.433 9 Y N 0.497 120.795 120.300 -0.003 0.000 2.387 9 Y HA 0.398 4.958 4.550 0.017 0.000 0.330 9 Y C -2.015 173.886 175.900 0.002 0.000 1.133 9 Y CA -3.493 54.605 58.100 -0.003 0.000 1.152 9 Y CB 0.756 39.214 38.460 -0.004 0.000 1.215 9 Y HN 0.075 nan 8.280 nan 0.000 0.466 10 P HA 0.017 nan 4.420 nan 0.000 0.265 10 P C -0.527 176.838 177.300 0.109 0.000 1.187 10 P CA 0.494 63.670 63.100 0.127 0.000 0.766 10 P CB 0.513 32.274 31.700 0.102 0.000 0.820 11 I N 3.710 124.339 120.570 0.098 0.000 2.385 11 I HA 0.354 4.534 4.170 0.017 0.000 0.294 11 I C 0.317 176.468 176.117 0.056 0.000 0.988 11 I CA -0.417 60.916 61.300 0.054 0.000 1.265 11 I CB 0.821 38.829 38.000 0.013 0.000 1.388 11 I HN 0.121 nan 8.210 nan 0.000 0.480 12 I N 6.927 127.508 120.570 0.018 0.000 2.447 12 I HA 0.334 4.514 4.170 0.017 0.000 0.287 12 I C -0.541 175.512 176.117 -0.106 0.000 1.023 12 I CA -0.557 60.759 61.300 0.025 0.000 1.083 12 I CB 1.709 39.757 38.000 0.080 0.000 1.245 12 I HN 0.313 nan 8.210 nan 0.000 0.434 13 L N 6.812 127.872 121.223 -0.272 0.000 2.326 13 L HA 0.490 4.841 4.340 0.017 0.000 0.278 13 L C -0.485 176.270 176.870 -0.192 0.000 1.092 13 L CA -0.766 53.683 54.840 -0.652 0.000 0.810 13 L CB 1.375 42.477 42.059 -1.595 0.000 1.153 13 L HN 0.277 nan 8.230 nan 0.000 0.439 14 V N 2.732 122.715 119.914 0.115 0.000 2.349 14 V HA 0.228 4.358 4.120 0.017 0.000 0.284 14 V C 0.169 176.425 176.094 0.269 0.000 1.014 14 V CA -0.835 61.540 62.300 0.126 0.000 0.826 14 V CB 0.843 32.667 31.823 0.000 0.000 1.009 14 V HN 0.744 nan 8.190 nan 0.000 0.431 15 H N 2.887 121.976 119.070 0.032 0.000 2.660 15 H HA 0.568 5.134 4.556 0.017 0.000 0.374 15 H C 0.435 175.579 175.328 -0.307 0.000 1.291 15 H CA 0.123 55.808 56.048 -0.605 0.000 1.437 15 H CB 1.442 30.279 29.762 -1.542 0.000 1.509 15 H HN 0.615 nan 8.280 nan 0.000 0.614 16 G N 0.280 109.077 108.800 -0.004 0.000 2.736 16 G HA2 0.348 4.319 3.960 0.017 0.000 0.229 16 G HA3 0.348 4.319 3.960 0.017 0.000 0.229 16 G C -0.399 174.539 174.900 0.063 0.000 1.380 16 G CA -1.046 44.074 45.100 0.033 0.000 1.040 16 G HN 0.674 nan 8.290 nan 0.000 0.568 17 L N 0.366 121.581 121.223 -0.014 0.000 2.514 17 L HA 0.275 4.625 4.340 0.017 0.000 0.280 17 L C 1.750 178.530 176.870 -0.149 0.000 1.223 17 L CA 1.751 56.506 54.840 -0.142 0.000 0.864 17 L CB 0.581 42.582 42.059 -0.095 0.000 1.118 17 L HN 1.323 nan 8.230 nan 0.000 0.494 18 T N -0.104 114.107 114.554 -0.570 0.000 7.776 18 T HA -0.176 4.184 4.350 0.017 0.000 0.302 18 T C 0.658 175.387 174.700 0.048 0.000 2.093 18 T CA 0.646 62.555 62.100 -0.317 0.000 3.360 18 T CB -2.571 66.412 68.868 0.192 0.000 1.793 18 T HN 1.272 nan 8.240 nan 0.000 1.076 19 G N -0.045 108.711 108.800 -0.074 0.000 2.616 19 G HA2 0.539 4.509 3.960 0.017 0.000 0.268 19 G HA3 0.539 4.509 3.960 0.017 0.000 0.268 19 G C -0.192 174.040 174.900 -1.112 0.000 1.213 19 G CA 0.436 45.265 45.100 -0.451 0.000 0.926 19 G HN 1.376 nan 8.290 nan 0.000 0.523 20 T N -2.296 111.322 114.554 -1.559 0.000 2.722 20 T HA 0.232 4.593 4.350 0.017 0.000 0.314 20 T C 0.566 174.797 174.700 -0.782 0.000 1.675 20 T CA 0.402 61.825 62.100 -1.128 0.000 1.003 20 T CB 1.261 69.754 68.868 -0.624 0.000 1.602 20 T HN 0.584 nan 8.240 nan 0.000 0.496 21 D N 1.385 121.575 120.400 -0.349 0.000 2.144 21 D HA -0.024 4.626 4.640 0.017 0.000 0.199 21 D C 0.584 176.833 176.300 -0.085 0.000 0.984 21 D CA 1.057 54.994 54.000 -0.106 0.000 0.834 21 D CB 0.285 41.059 40.800 -0.044 0.000 0.955 21 D HN 0.491 nan 8.370 nan 0.000 0.465 22 K N -0.412 119.894 120.400 -0.157 0.000 2.668 22 K HA 0.140 4.471 4.320 0.017 0.000 0.246 22 K C -1.439 175.103 176.600 -0.096 0.000 0.976 22 K CA -0.661 55.583 56.287 -0.072 0.000 0.902 22 K CB 0.936 33.430 32.500 -0.010 0.000 1.172 22 K HN -0.224 nan 8.250 nan 0.000 0.452 23 Y N 1.955 122.254 120.300 -0.002 0.000 2.805 23 Y HA -0.077 4.483 4.550 0.017 0.000 0.331 23 Y C 1.228 177.102 175.900 -0.044 0.000 1.241 23 Y CA 1.610 59.688 58.100 -0.037 0.000 1.546 23 Y CB 0.606 39.061 38.460 -0.007 0.000 1.248 23 Y HN 0.846 nan 8.280 nan 0.000 0.559 24 A N 2.999 125.866 122.820 0.078 0.000 2.798 24 A HA -0.189 4.141 4.320 0.017 0.000 0.282 24 A C 1.845 179.440 177.584 0.018 0.000 1.464 24 A CA 1.377 53.426 52.037 0.020 0.000 0.844 24 A CB -2.058 16.957 19.000 0.024 0.000 1.006 24 A HN 2.152 nan 8.150 nan 0.000 0.577 25 G N -4.300 104.505 108.800 0.008 0.000 2.186 25 G HA2 -0.226 3.744 3.960 0.017 0.000 0.266 25 G HA3 -0.226 3.744 3.960 0.017 0.000 0.266 25 G C 1.006 175.923 174.900 0.028 0.000 0.982 25 G CA 1.358 46.462 45.100 0.005 0.000 0.670 25 G HN 1.600 nan 8.290 nan 0.000 0.533 26 V N -0.758 119.189 119.914 0.055 0.000 2.870 26 V HA 0.423 4.554 4.120 0.017 0.000 0.232 26 V C 1.112 177.270 176.094 0.105 0.000 1.161 26 V CA 0.954 63.295 62.300 0.067 0.000 1.204 26 V CB -0.034 31.825 31.823 0.060 0.000 1.003 26 V HN 0.326 nan 8.190 nan 0.000 0.499 27 L N 3.015 124.331 121.223 0.154 0.000 2.278 27 L HA 0.330 4.680 4.340 0.017 0.000 0.287 27 L C 0.415 177.438 176.870 0.255 0.000 1.072 27 L CA -0.201 54.770 54.840 0.218 0.000 0.819 27 L CB 0.194 42.379 42.059 0.210 0.000 1.176 27 L HN 0.495 nan 8.230 nan 0.000 0.435 28 E N 3.291 123.631 120.200 0.233 0.000 2.344 28 E HA -0.055 4.305 4.350 0.017 0.000 0.270 28 E C 0.149 176.919 176.600 0.283 0.000 1.021 28 E CA -0.237 56.290 56.400 0.212 0.000 0.887 28 E CB 0.466 30.263 29.700 0.161 0.000 0.997 28 E HN 0.683 nan 8.360 nan 0.000 0.429 29 Y N 3.163 123.496 120.300 0.054 0.000 2.097 29 Y HA -0.172 4.388 4.550 0.016 0.000 0.282 29 Y C 0.249 176.093 175.900 -0.094 0.000 1.152 29 Y CA 1.285 59.355 58.100 -0.051 0.000 1.136 29 Y CB 0.191 38.503 38.460 -0.246 0.000 0.975 29 Y HN 0.581 nan 8.280 nan 0.000 0.498 30 W N 0.645 122.101 121.300 0.259 0.000 1.738 30 W HA 0.168 4.838 4.660 0.016 0.000 0.399 30 W C -0.681 175.886 176.519 0.080 0.000 0.744 30 W CA -0.995 56.428 57.345 0.130 0.000 1.695 30 W CB -1.200 28.346 29.460 0.144 0.000 1.820 30 W HN -0.033 nan 8.180 nan 0.000 0.262 31 Y N 2.276 122.611 120.300 0.058 0.000 2.849 31 Y HA 0.105 4.665 4.550 0.017 0.000 0.362 31 Y C 1.601 177.527 175.900 0.043 0.000 1.320 31 Y CA 1.625 59.742 58.100 0.029 0.000 1.678 31 Y CB 0.055 38.486 38.460 -0.049 0.000 1.220 31 Y HN 0.703 nan 8.280 nan 0.000 0.518 32 G N 4.673 113.266 108.800 -0.345 0.000 2.196 32 G HA2 -0.372 3.598 3.960 0.017 0.000 0.268 32 G HA3 -0.372 3.598 3.960 0.017 0.000 0.268 32 G C 1.070 175.934 174.900 -0.061 0.000 0.975 32 G CA 0.745 45.690 45.100 -0.257 0.000 0.648 32 G HN 0.718 nan 8.290 nan 0.000 0.538 33 I N -0.014 120.581 120.570 0.042 0.000 2.286 33 I HA -0.108 4.072 4.170 0.017 0.000 0.245 33 I C 2.657 178.793 176.117 0.031 0.000 1.104 33 I CA 1.820 63.171 61.300 0.085 0.000 1.397 33 I CB -0.275 37.855 38.000 0.218 0.000 1.072 33 I HN 0.415 nan 8.210 nan 0.000 0.417 34 Q N 1.117 120.925 119.800 0.014 0.000 2.119 34 Q HA -0.241 4.109 4.340 0.017 0.000 0.201 34 Q C 1.955 177.929 176.000 -0.043 0.000 0.972 34 Q CA 1.625 57.406 55.803 -0.038 0.000 0.847 34 Q CB 0.179 28.888 28.738 -0.048 0.000 0.903 34 Q HN 0.394 nan 8.270 nan 0.000 0.433 35 E N 0.946 121.120 120.200 -0.044 0.000 2.051 35 E HA -0.186 4.174 4.350 0.017 0.000 0.192 35 E C 1.471 178.052 176.600 -0.032 0.000 0.991 35 E CA 1.604 57.975 56.400 -0.049 0.000 0.799 35 E CB -0.279 29.381 29.700 -0.067 0.000 0.748 35 E HN 0.500 nan 8.360 nan 0.000 0.449 36 D N -0.094 120.294 120.400 -0.020 0.000 2.092 36 D HA -0.139 4.511 4.640 0.017 0.000 0.193 36 D C 1.794 178.104 176.300 0.016 0.000 0.994 36 D CA 1.076 55.076 54.000 0.001 0.000 0.828 36 D CB -0.059 40.750 40.800 0.016 0.000 0.963 36 D HN 0.072 nan 8.370 nan 0.000 0.450 37 L N -0.081 121.151 121.223 0.015 0.000 2.042 37 L HA -0.205 4.145 4.340 0.017 0.000 0.210 37 L C 2.669 179.542 176.870 0.004 0.000 1.076 37 L CA 1.256 56.108 54.840 0.019 0.000 0.749 37 L CB -0.549 41.512 42.059 0.003 0.000 0.893 37 L HN 0.215 nan 8.230 nan 0.000 0.432 38 Q N -0.553 119.236 119.800 -0.019 0.000 2.119 38 Q HA -0.272 4.078 4.340 0.017 0.000 0.201 38 Q C 2.189 178.181 176.000 -0.013 0.000 0.972 38 Q CA 1.374 57.160 55.803 -0.028 0.000 0.847 38 Q CB -0.151 28.556 28.738 -0.052 0.000 0.903 38 Q HN 0.515 nan 8.270 nan 0.000 0.433 39 Q N 0.528 120.324 119.800 -0.007 0.000 2.224 39 Q HA -0.125 4.226 4.340 0.017 0.000 0.203 39 Q C 0.889 176.898 176.000 0.016 0.000 0.970 39 Q CA 0.772 56.574 55.803 -0.001 0.000 0.865 39 Q CB 0.358 29.093 28.738 -0.005 0.000 0.922 39 Q HN 0.081 nan 8.270 nan 0.000 0.445 40 R N -0.693 119.828 120.500 0.034 0.000 2.480 40 R HA 0.172 4.522 4.340 0.017 0.000 0.277 40 R C 0.701 177.033 176.300 0.054 0.000 1.008 40 R CA 0.557 56.699 56.100 0.070 0.000 1.090 40 R CB 0.208 30.588 30.300 0.134 0.000 1.234 40 R HN 0.419 nan 8.270 nan 0.000 0.549 41 G N 0.123 108.937 108.800 0.023 0.000 2.143 41 G HA2 -0.296 3.674 3.960 0.017 0.000 0.249 41 G HA3 -0.296 3.674 3.960 0.017 0.000 0.249 41 G C 0.217 175.115 174.900 -0.003 0.000 0.981 41 G CA 0.238 45.343 45.100 0.008 0.000 0.665 41 G HN 0.575 nan 8.290 nan 0.000 0.528 42 A N -0.232 122.586 122.820 -0.004 0.000 2.304 42 A HA 0.793 5.123 4.320 0.017 0.000 0.301 42 A C 0.465 178.041 177.584 -0.014 0.000 1.132 42 A CA 0.474 52.505 52.037 -0.010 0.000 0.819 42 A CB 0.877 19.871 19.000 -0.009 0.000 1.094 42 A HN 0.657 nan 8.150 nan 0.000 0.492 43 T N 2.130 116.686 114.554 0.005 0.000 2.738 43 T HA 0.487 4.848 4.350 0.017 0.000 0.298 43 T C -0.361 174.360 174.700 0.035 0.000 0.962 43 T CA -0.048 62.065 62.100 0.021 0.000 0.972 43 T CB 0.085 69.005 68.868 0.088 0.000 0.928 43 T HN 0.426 nan 8.240 nan 0.000 0.474 44 V N 4.467 124.336 119.914 -0.075 0.000 2.680 44 V HA 0.573 4.703 4.120 0.017 0.000 0.309 44 V C -1.151 174.802 176.094 -0.234 0.000 1.052 44 V CA -1.014 61.243 62.300 -0.071 0.000 0.908 44 V CB 1.575 33.339 31.823 -0.098 0.000 1.001 44 V HN 0.740 nan 8.190 nan 0.000 0.431 45 Y N 1.702 121.989 120.300 -0.021 0.000 2.462 45 Y HA 0.680 5.240 4.550 0.016 0.000 0.346 45 Y C -0.210 175.726 175.900 0.061 0.000 0.976 45 Y CA -0.935 57.194 58.100 0.049 0.000 1.044 45 Y CB 2.426 40.917 38.460 0.052 0.000 1.230 45 Y HN 0.360 nan 8.280 nan 0.000 0.455 46 V N 3.166 123.204 119.914 0.208 0.000 2.357 46 V HA 0.645 4.776 4.120 0.017 0.000 0.284 46 V C 0.111 176.218 176.094 0.021 0.000 1.018 46 V CA -1.127 61.219 62.300 0.077 0.000 0.841 46 V CB 0.936 32.782 31.823 0.038 0.000 0.991 46 V HN 0.913 nan 8.190 nan 0.000 0.437 47 A N 4.042 126.819 122.820 -0.072 0.000 2.462 47 A HA 0.302 4.633 4.320 0.017 0.000 0.243 47 A C 0.431 177.851 177.584 -0.273 0.000 1.076 47 A CA -0.061 51.687 52.037 -0.481 0.000 0.773 47 A CB 0.014 18.845 19.000 -0.281 0.000 1.010 47 A HN 0.920 nan 8.150 nan 0.000 0.493 48 N N 2.797 121.262 118.700 -0.392 0.000 2.696 48 N HA 0.477 5.228 4.740 0.017 0.000 0.246 48 N C -1.062 174.399 175.510 -0.083 0.000 1.057 48 N CA -0.317 52.657 53.050 -0.128 0.000 0.867 48 N CB 0.258 38.643 38.487 -0.170 0.000 1.141 48 N HN 0.612 nan 8.380 nan 0.000 0.517 49 L N 0.625 121.911 121.223 0.106 0.000 2.298 49 L HA 0.491 4.842 4.340 0.017 0.000 0.268 49 L C 0.741 177.650 176.870 0.064 0.000 1.010 49 L CA -1.099 53.727 54.840 -0.023 0.000 0.812 49 L CB 1.410 43.348 42.059 -0.201 0.000 1.331 49 L HN 0.276 nan 8.230 nan 0.000 0.450 50 S N 0.483 116.183 115.700 -0.001 0.000 2.544 50 S HA 0.025 4.505 4.470 0.017 0.000 0.290 50 S C 1.095 175.700 174.600 0.009 0.000 1.276 50 S CA 0.113 58.320 58.200 0.013 0.000 1.075 50 S CB 1.091 64.297 63.200 0.011 0.000 0.849 50 S HN 0.874 nan 8.310 nan 0.000 0.494 51 G N 1.839 110.613 108.800 -0.044 0.000 2.484 51 G HA2 0.051 4.021 3.960 0.017 0.000 0.218 51 G HA3 0.051 4.021 3.960 0.017 0.000 0.218 51 G C -0.022 174.514 174.900 -0.606 0.000 1.130 51 G CA 0.366 45.291 45.100 -0.292 0.000 0.784 51 G HN 0.577 nan 8.290 nan 0.000 0.543 52 F N 0.033 120.016 119.950 0.055 0.000 2.659 52 F HA 0.600 5.138 4.527 0.018 0.000 0.342 52 F C -0.094 175.708 175.800 0.004 0.000 1.168 52 F CA -0.773 57.251 58.000 0.039 0.000 1.003 52 F CB 1.854 40.889 39.000 0.058 0.000 1.267 52 F HN -0.167 nan 8.300 nan 0.000 0.463 53 Q N 0.667 120.526 119.800 0.100 0.000 2.943 53 Q HA 0.303 4.653 4.340 0.017 0.000 0.305 53 Q C -0.820 175.161 176.000 -0.032 0.000 0.873 53 Q CA -0.572 55.250 55.803 0.031 0.000 0.773 53 Q CB 2.438 31.173 28.738 -0.006 0.000 1.501 53 Q HN 0.620 nan 8.270 nan 0.000 0.442 54 S N -0.652 115.016 115.700 -0.053 0.000 2.661 54 S HA 0.371 4.851 4.470 0.017 0.000 0.265 54 S C 0.269 174.767 174.600 -0.170 0.000 1.225 54 S CA -0.224 57.918 58.200 -0.098 0.000 0.986 54 S CB 0.722 63.888 63.200 -0.057 0.000 1.008 54 S HN 0.531 nan 8.310 nan 0.000 0.565 55 D N 0.692 120.946 120.400 -0.243 0.000 2.262 55 D HA 0.060 4.710 4.640 0.017 0.000 0.212 55 D C 0.239 176.260 176.300 -0.466 0.000 0.964 55 D CA 0.737 54.532 54.000 -0.342 0.000 0.875 55 D CB -0.125 40.438 40.800 -0.395 0.000 0.996 55 D HN 0.775 nan 8.370 nan 0.000 0.497 56 D N -0.179 120.071 120.400 -0.250 0.000 2.478 56 D HA 0.439 5.090 4.640 0.017 0.000 0.263 56 D C 0.842 177.105 176.300 -0.062 0.000 1.153 56 D CA -0.499 53.400 54.000 -0.169 0.000 1.038 56 D CB 1.204 42.163 40.800 0.265 0.000 1.120 56 D HN 0.152 nan 8.370 nan 0.000 0.564 57 G N -0.947 107.886 108.800 0.055 0.000 2.663 57 G HA2 -0.084 3.886 3.960 0.017 0.000 0.686 57 G HA3 -0.084 3.886 3.960 0.017 0.000 0.686 57 G C -2.249 172.665 174.900 0.022 0.000 1.246 57 G CA -0.400 44.730 45.100 0.050 0.000 0.795 57 G HN 0.415 nan 8.290 nan 0.000 0.627 58 P HA -0.056 nan 4.420 nan 0.000 0.216 58 P C 1.204 178.507 177.300 0.004 0.000 1.153 58 P CA 1.820 64.937 63.100 0.030 0.000 0.858 58 P CB -0.064 31.655 31.700 0.032 0.000 0.789 59 N N -1.279 117.417 118.700 -0.007 0.000 2.235 59 N HA 0.150 4.900 4.740 0.017 0.000 0.209 59 N C 0.983 176.465 175.510 -0.046 0.000 1.122 59 N CA -0.360 52.679 53.050 -0.018 0.000 0.845 59 N CB 0.256 38.740 38.487 -0.005 0.000 1.004 59 N HN 0.093 nan 8.380 nan 0.000 0.499 60 G N 0.514 109.265 108.800 -0.082 0.000 2.651 60 G HA2 0.019 3.989 3.960 0.017 0.000 0.260 60 G HA3 0.019 3.989 3.960 0.017 0.000 0.260 60 G C 0.728 175.519 174.900 -0.181 0.000 1.216 60 G CA -0.370 44.644 45.100 -0.143 0.000 0.913 60 G HN 0.186 nan 8.290 nan 0.000 0.535 61 R N -0.119 120.253 120.500 -0.214 0.000 2.148 61 R HA -0.013 4.338 4.340 0.017 0.000 0.227 61 R C 2.738 178.881 176.300 -0.261 0.000 1.103 61 R CA 1.092 57.065 56.100 -0.211 0.000 0.983 61 R CB -0.249 29.921 30.300 -0.217 0.000 0.874 61 R HN 0.588 nan 8.270 nan 0.000 0.451 62 G N 1.156 109.679 108.800 -0.462 0.000 2.459 62 G HA2 -0.257 3.714 3.960 0.017 0.000 0.217 62 G HA3 -0.257 3.714 3.960 0.017 0.000 0.217 62 G C 1.197 175.945 174.900 -0.253 0.000 1.183 62 G CA 0.532 45.246 45.100 -0.643 0.000 0.776 62 G HN 0.184 nan 8.290 nan 0.000 0.552 63 E N 0.494 120.563 120.200 -0.218 0.000 2.150 63 E HA -0.090 4.271 4.350 0.017 0.000 0.193 63 E C 2.648 179.250 176.600 0.003 0.000 0.985 63 E CA 0.708 57.109 56.400 0.003 0.000 0.814 63 E CB -0.249 29.458 29.700 0.012 0.000 0.752 63 E HN 0.603 nan 8.360 nan 0.000 0.466 64 Q N 0.133 119.904 119.800 -0.047 0.000 2.050 64 Q HA -0.138 4.212 4.340 0.017 0.000 0.202 64 Q C 2.264 178.274 176.000 0.016 0.000 0.980 64 Q CA 0.963 56.752 55.803 -0.024 0.000 0.840 64 Q CB -0.177 28.523 28.738 -0.064 0.000 0.898 64 Q HN 0.125 nan 8.270 nan 0.000 0.424 65 L N 0.745 121.964 121.223 -0.006 0.000 2.046 65 L HA -0.152 4.199 4.340 0.017 0.000 0.208 65 L C 1.976 178.907 176.870 0.101 0.000 1.077 65 L CA 1.435 56.307 54.840 0.053 0.000 0.747 65 L CB -0.599 41.465 42.059 0.007 0.000 0.896 65 L HN 0.271 nan 8.230 nan 0.000 0.432 66 L N -0.826 120.451 121.223 0.090 0.000 2.012 66 L HA -0.240 4.110 4.340 0.017 0.000 0.210 66 L C 2.489 179.394 176.870 0.058 0.000 1.073 66 L CA 1.750 56.641 54.840 0.085 0.000 0.748 66 L CB -0.538 41.594 42.059 0.121 0.000 0.891 66 L HN 0.416 nan 8.230 nan 0.000 0.431 67 A N -1.144 121.717 122.820 0.068 0.000 1.933 67 A HA -0.312 4.018 4.320 0.017 0.000 0.218 67 A C 2.091 179.717 177.584 0.070 0.000 1.175 67 A CA 1.739 53.810 52.037 0.057 0.000 0.628 67 A CB -0.974 18.062 19.000 0.059 0.000 0.814 67 A HN 0.617 nan 8.150 nan 0.000 0.444 68 Y N 0.464 120.746 120.300 -0.031 0.000 2.200 68 Y HA -0.130 4.430 4.550 0.017 0.000 0.290 68 Y C 2.381 178.240 175.900 -0.070 0.000 1.137 68 Y CA 1.526 59.600 58.100 -0.043 0.000 1.163 68 Y CB -0.445 37.993 38.460 -0.037 0.000 0.988 68 Y HN 0.057 nan 8.280 nan 0.000 0.518 69 V N 0.781 120.639 119.914 -0.094 0.000 2.332 69 V HA -0.363 3.767 4.120 0.017 0.000 0.248 69 V C 2.282 178.243 176.094 -0.221 0.000 1.055 69 V CA 2.418 64.605 62.300 -0.188 0.000 1.038 69 V CB -0.561 31.220 31.823 -0.070 0.000 0.651 69 V HN 0.359 nan 8.190 nan 0.000 0.450 70 K N 0.153 120.472 120.400 -0.136 0.000 2.097 70 K HA -0.174 4.156 4.320 0.017 0.000 0.206 70 K C 2.204 178.707 176.600 -0.162 0.000 1.049 70 K CA 1.922 58.138 56.287 -0.119 0.000 0.933 70 K CB -0.483 31.981 32.500 -0.060 0.000 0.717 70 K HN 0.742 nan 8.250 nan 0.000 0.442 71 T N -1.391 113.042 114.554 -0.202 0.000 2.904 71 T HA -0.047 4.313 4.350 0.017 0.000 0.267 71 T C 2.031 176.527 174.700 -0.340 0.000 1.059 71 T CA 0.772 62.745 62.100 -0.212 0.000 1.137 71 T CB -0.346 68.429 68.868 -0.155 0.000 0.879 71 T HN -0.099 nan 8.240 nan 0.000 0.467 72 V N 1.543 121.137 119.914 -0.534 0.000 2.358 72 V HA -0.010 4.120 4.120 0.017 0.000 0.246 72 V C 2.744 178.569 176.094 -0.449 0.000 1.047 72 V CA 1.341 63.208 62.300 -0.721 0.000 1.035 72 V CB -0.691 30.604 31.823 -0.880 0.000 0.658 72 V HN 0.447 nan 8.190 nan 0.000 0.452 73 L N 0.153 121.198 121.223 -0.296 0.000 2.017 73 L HA -0.147 4.204 4.340 0.017 0.000 0.208 73 L C 2.756 179.547 176.870 -0.133 0.000 1.073 73 L CA 1.648 56.383 54.840 -0.174 0.000 0.745 73 L CB -0.861 41.122 42.059 -0.128 0.000 0.894 73 L HN 0.353 nan 8.230 nan 0.000 0.432 74 A N 0.026 122.767 122.820 -0.133 0.000 1.933 74 A HA -0.154 4.176 4.320 0.017 0.000 0.218 74 A C 2.480 180.015 177.584 -0.082 0.000 1.175 74 A CA 1.779 53.763 52.037 -0.089 0.000 0.628 74 A CB -0.644 18.309 19.000 -0.078 0.000 0.814 74 A HN 0.413 nan 8.150 nan 0.000 0.444 75 A N -0.697 122.051 122.820 -0.119 0.000 2.014 75 A HA 0.016 4.346 4.320 0.017 0.000 0.218 75 A C 2.309 179.866 177.584 -0.046 0.000 1.163 75 A CA 2.185 54.175 52.037 -0.078 0.000 0.652 75 A CB -0.833 18.109 19.000 -0.096 0.000 0.808 75 A HN 0.717 nan 8.150 nan 0.000 0.449 76 T N -5.425 109.081 114.554 -0.080 0.000 3.040 76 T HA 0.404 4.764 4.350 0.017 0.000 0.252 76 T C 1.514 176.208 174.700 -0.011 0.000 1.064 76 T CA 1.174 63.261 62.100 -0.022 0.000 1.110 76 T CB 0.169 69.020 68.868 -0.027 0.000 0.921 76 T HN 1.613 nan 8.240 nan 0.000 0.480 77 G N 1.510 110.294 108.800 -0.027 0.000 2.176 77 G HA2 -0.014 3.957 3.960 0.017 0.000 0.253 77 G HA3 -0.014 3.957 3.960 0.017 0.000 0.253 77 G C 0.301 175.206 174.900 0.009 0.000 0.979 77 G CA -0.004 45.090 45.100 -0.009 0.000 0.641 77 G HN 1.144 nan 8.290 nan 0.000 0.530 78 A N -0.145 122.684 122.820 0.014 0.000 2.332 78 A HA 0.761 5.091 4.320 0.017 0.000 0.258 78 A C 1.555 179.171 177.584 0.053 0.000 1.087 78 A CA 1.260 53.341 52.037 0.073 0.000 0.802 78 A CB 0.500 19.564 19.000 0.107 0.000 1.042 78 A HN 1.412 nan 8.150 nan 0.000 0.489 79 T N -1.952 112.664 114.554 0.103 0.000 3.022 79 T HA 0.324 4.684 4.350 0.017 0.000 0.250 79 T C 0.476 175.110 174.700 -0.111 0.000 1.060 79 T CA 0.427 62.532 62.100 0.008 0.000 1.013 79 T CB -0.165 68.724 68.868 0.034 0.000 0.982 79 T HN 0.624 nan 8.240 nan 0.000 0.508 80 K N 0.514 120.796 120.400 -0.197 0.000 2.533 80 K HA 0.685 5.015 4.320 0.017 0.000 0.272 80 K C -1.517 174.940 176.600 -0.237 0.000 0.985 80 K CA -1.046 54.994 56.287 -0.413 0.000 0.876 80 K CB 3.058 35.001 32.500 -0.929 0.000 1.452 80 K HN 0.095 nan 8.250 nan 0.000 0.439 81 V N -1.757 118.045 119.914 -0.187 0.000 3.130 81 V HA 0.596 4.727 4.120 0.017 0.000 0.310 81 V C -1.291 174.787 176.094 -0.025 0.000 1.158 81 V CA -0.986 61.290 62.300 -0.040 0.000 1.029 81 V CB 2.093 33.882 31.823 -0.056 0.000 1.057 81 V HN 0.654 nan 8.190 nan 0.000 0.436 82 N N 2.421 121.150 118.700 0.049 0.000 2.425 82 N HA 0.544 5.294 4.740 0.017 0.000 0.268 82 N C -0.944 174.594 175.510 0.046 0.000 0.991 82 N CA -0.208 52.881 53.050 0.065 0.000 0.931 82 N CB 1.824 40.373 38.487 0.104 0.000 1.130 82 N HN 0.694 nan 8.380 nan 0.000 0.493 83 L N 2.152 123.401 121.223 0.044 0.000 2.276 83 L HA 0.418 4.768 4.340 0.017 0.000 0.286 83 L C -0.175 176.738 176.870 0.071 0.000 1.061 83 L CA -0.710 54.153 54.840 0.039 0.000 0.807 83 L CB 1.174 43.248 42.059 0.026 0.000 1.177 83 L HN 0.082 nan 8.230 nan 0.000 0.429 84 V N 3.011 122.942 119.914 0.029 0.000 2.340 84 V HA 0.491 4.621 4.120 0.017 0.000 0.277 84 V C 0.461 176.603 176.094 0.080 0.000 1.017 84 V CA -0.481 61.840 62.300 0.036 0.000 0.820 84 V CB 1.337 33.141 31.823 -0.031 0.000 1.028 84 V HN 0.869 nan 8.190 nan 0.000 0.436 85 G N 1.993 110.876 108.800 0.139 0.000 2.400 85 G HA2 0.539 4.510 3.960 0.017 0.000 0.333 85 G HA3 0.539 4.510 3.960 0.017 0.000 0.333 85 G C -1.077 173.998 174.900 0.292 0.000 1.143 85 G CA -0.408 44.830 45.100 0.230 0.000 0.914 85 G HN 0.706 nan 8.290 nan 0.000 0.480 86 H N 1.654 120.881 119.070 0.261 0.000 2.469 86 H HA 0.514 5.080 4.556 0.017 0.000 0.342 86 H C 0.667 176.018 175.328 0.039 0.000 1.115 86 H CA 0.319 56.406 56.048 0.064 0.000 1.204 86 H CB 1.655 31.320 29.762 -0.163 0.000 1.492 86 H HN 0.728 nan 8.280 nan 0.000 0.499 87 S N 2.401 117.785 115.700 -0.527 0.000 4.059 87 S HA -0.360 4.120 4.470 0.017 0.000 0.624 87 S C 1.674 176.147 174.600 -0.211 0.000 2.019 87 S CA 1.594 59.600 58.200 -0.323 0.000 4.197 87 S CB -1.237 61.801 63.200 -0.270 0.000 0.215 87 S HN 0.927 nan 8.310 nan 0.000 0.609 88 Q N 0.922 120.620 119.800 -0.169 0.000 2.234 88 Q HA -0.072 4.278 4.340 0.017 0.000 0.206 88 Q C 2.104 177.990 176.000 -0.190 0.000 0.980 88 Q CA 1.758 57.445 55.803 -0.192 0.000 0.869 88 Q CB -1.018 27.620 28.738 -0.167 0.000 0.912 88 Q HN 0.779 nan 8.270 nan 0.000 0.436 89 G N -0.128 108.587 108.800 -0.142 0.000 2.475 89 G HA2 -0.271 3.699 3.960 0.017 0.000 0.220 89 G HA3 -0.271 3.699 3.960 0.017 0.000 0.220 89 G C 1.212 176.058 174.900 -0.091 0.000 1.125 89 G CA 0.769 45.803 45.100 -0.111 0.000 0.755 89 G HN 0.527 nan 8.290 nan 0.000 0.565 90 G N 0.643 109.368 108.800 -0.125 0.000 2.422 90 G HA2 -0.072 3.898 3.960 0.017 0.000 0.218 90 G HA3 -0.072 3.898 3.960 0.017 0.000 0.218 90 G C 1.756 176.553 174.900 -0.173 0.000 1.140 90 G CA 0.630 45.638 45.100 -0.153 0.000 0.775 90 G HN 0.446 nan 8.290 nan 0.000 0.545 91 L N 0.460 121.554 121.223 -0.215 0.000 2.109 91 L HA -0.036 4.314 4.340 0.017 0.000 0.207 91 L C 3.107 179.954 176.870 -0.039 0.000 1.086 91 L CA 1.402 56.156 54.840 -0.143 0.000 0.760 91 L CB -0.824 41.029 42.059 -0.344 0.000 0.910 91 L HN 0.125 nan 8.230 nan 0.000 0.437 92 T N -0.917 113.572 114.554 -0.109 0.000 2.788 92 T HA -0.142 4.218 4.350 0.017 0.000 0.268 92 T C 2.166 176.881 174.700 0.025 0.000 1.044 92 T CA 1.572 63.624 62.100 -0.080 0.000 1.139 92 T CB -0.102 68.674 68.868 -0.154 0.000 0.867 92 T HN 0.246 nan 8.240 nan 0.000 0.454 93 S N 1.045 116.750 115.700 0.008 0.000 2.368 93 S HA -0.024 4.456 4.470 0.017 0.000 0.224 93 S C 2.155 176.799 174.600 0.073 0.000 1.029 93 S CA 0.768 58.990 58.200 0.036 0.000 0.988 93 S CB -0.191 63.023 63.200 0.024 0.000 0.838 93 S HN 0.418 nan 8.310 nan 0.000 0.462 94 R N -0.362 120.187 120.500 0.082 0.000 2.105 94 R HA -0.131 4.220 4.340 0.017 0.000 0.239 94 R C 2.188 178.567 176.300 0.132 0.000 1.135 94 R CA 1.535 57.709 56.100 0.122 0.000 0.967 94 R CB -0.413 29.972 30.300 0.142 0.000 0.861 94 R HN 0.508 nan 8.270 nan 0.000 0.442 95 Y N 0.796 121.095 120.300 -0.001 0.000 2.145 95 Y HA -0.244 4.316 4.550 0.017 0.000 0.286 95 Y C 2.072 177.967 175.900 -0.008 0.000 1.145 95 Y CA 1.519 59.568 58.100 -0.086 0.000 1.148 95 Y CB -0.168 38.207 38.460 -0.142 0.000 0.981 95 Y HN -0.226 nan 8.280 nan 0.000 0.507 96 V N 0.345 120.368 119.914 0.181 0.000 2.427 96 V HA -0.289 3.841 4.120 0.017 0.000 0.248 96 V C 2.645 178.745 176.094 0.010 0.000 1.051 96 V CA 1.641 63.996 62.300 0.091 0.000 1.048 96 V CB -1.535 30.343 31.823 0.092 0.000 0.666 96 V HN 0.564 nan 8.190 nan 0.000 0.456 97 A N -0.024 122.807 122.820 0.018 0.000 1.933 97 A HA -0.104 4.226 4.320 0.017 0.000 0.218 97 A C 2.374 180.041 177.584 0.137 0.000 1.175 97 A CA 2.156 54.204 52.037 0.018 0.000 0.628 97 A CB -0.591 18.432 19.000 0.038 0.000 0.814 97 A HN 0.561 nan 8.150 nan 0.000 0.444 98 A N -0.315 122.546 122.820 0.068 0.000 1.874 98 A HA 0.103 4.433 4.320 0.017 0.000 0.214 98 A C 2.237 179.810 177.584 -0.019 0.000 1.189 98 A CA 1.777 53.843 52.037 0.049 0.000 0.615 98 A CB -1.026 18.017 19.000 0.072 0.000 0.830 98 A HN 1.111 nan 8.150 nan 0.000 0.443 99 V N -4.233 115.608 119.914 -0.121 0.000 3.129 99 V HA 0.516 4.646 4.120 0.017 0.000 0.259 99 V C 1.137 177.201 176.094 -0.049 0.000 1.116 99 V CA 1.127 63.352 62.300 -0.125 0.000 1.127 99 V CB -0.327 31.335 31.823 -0.268 0.000 0.742 99 V HN 0.804 nan 8.190 nan 0.000 0.474 100 A N 0.952 123.760 122.820 -0.020 0.000 3.355 100 A HA 0.606 4.936 4.320 0.017 0.000 0.290 100 A C -1.062 176.543 177.584 0.035 0.000 0.973 100 A CA -0.533 51.506 52.037 0.003 0.000 0.933 100 A CB 0.203 19.202 19.000 -0.001 0.000 1.138 100 A HN 0.364 nan 8.150 nan 0.000 0.490 101 P HA -0.220 nan 4.420 nan 0.000 0.218 101 P C 0.716 178.151 177.300 0.226 0.000 1.148 101 P CA 1.622 64.874 63.100 0.252 0.000 0.822 101 P CB 0.045 31.832 31.700 0.145 0.000 0.784 102 D N 0.082 120.528 120.400 0.076 0.000 2.310 102 D HA -0.114 4.537 4.640 0.017 0.000 0.212 102 D C 1.775 178.059 176.300 -0.027 0.000 0.965 102 D CA 0.744 54.760 54.000 0.026 0.000 0.879 102 D CB -0.687 40.112 40.800 -0.001 0.000 0.921 102 D HN 0.297 nan 8.370 nan 0.000 0.510 103 L N 0.373 121.571 121.223 -0.042 0.000 2.640 103 L HA 0.193 4.543 4.340 0.017 0.000 0.230 103 L C 0.279 177.052 176.870 -0.161 0.000 1.123 103 L CA -0.136 54.643 54.840 -0.100 0.000 0.900 103 L CB 0.815 42.829 42.059 -0.075 0.000 1.146 103 L HN -0.172 nan 8.230 nan 0.000 0.484 104 V N -0.301 119.504 119.914 -0.182 0.000 2.513 104 V HA 0.489 4.619 4.120 0.017 0.000 0.299 104 V C 0.743 176.658 176.094 -0.300 0.000 1.035 104 V CA -0.071 62.045 62.300 -0.308 0.000 0.889 104 V CB 1.670 33.193 31.823 -0.502 0.000 0.988 104 V HN 0.115 nan 8.190 nan 0.000 0.440 105 A N 3.179 125.862 122.820 -0.228 0.000 2.108 105 A HA 0.577 4.907 4.320 0.017 0.000 0.206 105 A C 0.775 178.385 177.584 0.043 0.000 1.212 105 A CA 0.772 52.760 52.037 -0.083 0.000 0.843 105 A CB 0.266 19.208 19.000 -0.098 0.000 0.902 105 A HN 1.138 nan 8.150 nan 0.000 0.477 106 S N -1.902 113.805 115.700 0.012 0.000 2.587 106 S HA 0.600 5.080 4.470 0.017 0.000 0.269 106 S C -1.521 173.154 174.600 0.125 0.000 1.154 106 S CA -0.478 57.801 58.200 0.131 0.000 0.824 106 S CB 1.416 64.776 63.200 0.267 0.000 1.118 106 S HN 0.570 nan 8.310 nan 0.000 0.462 107 V N 1.553 121.608 119.914 0.235 0.000 2.569 107 V HA 0.668 4.798 4.120 0.017 0.000 0.301 107 V C -0.697 175.640 176.094 0.406 0.000 1.044 107 V CA -0.359 62.101 62.300 0.267 0.000 0.874 107 V CB 1.723 33.720 31.823 0.290 0.000 1.002 107 V HN 1.044 nan 8.190 nan 0.000 0.424 108 T N 2.994 117.735 114.554 0.313 0.000 2.812 108 T HA 0.621 4.981 4.350 0.017 0.000 0.282 108 T C -0.023 174.720 174.700 0.073 0.000 0.990 108 T CA -0.503 61.751 62.100 0.257 0.000 0.960 108 T CB 1.605 70.594 68.868 0.203 0.000 0.948 108 T HN 0.875 nan 8.240 nan 0.000 0.438 109 T N 1.013 115.592 114.554 0.042 0.000 2.807 109 T HA 0.754 5.115 4.350 0.017 0.000 0.279 109 T C -0.399 174.150 174.700 -0.252 0.000 0.993 109 T CA -0.826 61.248 62.100 -0.042 0.000 0.970 109 T CB 0.530 69.442 68.868 0.074 0.000 0.950 109 T HN 0.477 nan 8.240 nan 0.000 0.441 110 I N 2.678 123.103 120.570 -0.242 0.000 2.354 110 I HA 0.497 4.677 4.170 0.017 0.000 0.286 110 I C 1.155 177.253 176.117 -0.032 0.000 1.007 110 I CA -0.701 60.408 61.300 -0.317 0.000 1.167 110 I CB 1.149 39.036 38.000 -0.189 0.000 1.320 110 I HN 1.134 nan 8.210 nan 0.000 0.458 111 G N 3.883 112.713 108.800 0.051 0.000 2.366 111 G HA2 -0.229 3.741 3.960 0.017 0.000 0.299 111 G HA3 -0.229 3.741 3.960 0.017 0.000 0.299 111 G C 0.136 175.059 174.900 0.039 0.000 1.020 111 G CA 0.106 45.285 45.100 0.132 0.000 1.026 111 G HN 0.561 nan 8.290 nan 0.000 0.512 112 T N 2.179 116.716 114.554 -0.027 0.000 2.771 112 T HA 0.506 4.866 4.350 0.017 0.000 0.291 112 T C -1.656 172.940 174.700 -0.175 0.000 0.954 112 T CA -0.889 61.098 62.100 -0.188 0.000 1.045 112 T CB 2.124 70.753 68.868 -0.398 0.000 0.917 112 T HN 0.179 nan 8.240 nan 0.000 0.484 113 P HA 0.187 nan 4.420 nan 0.000 0.237 113 P C 0.079 177.322 177.300 -0.095 0.000 1.788 113 P CA -0.203 62.849 63.100 -0.081 0.000 1.061 113 P CB -0.170 31.486 31.700 -0.073 0.000 1.967 114 H N 1.413 120.499 119.070 0.026 0.000 2.489 114 H HA -0.007 4.559 4.556 0.017 0.000 0.293 114 H C 1.364 176.745 175.328 0.087 0.000 1.066 114 H CA 1.229 57.310 56.048 0.055 0.000 1.305 114 H CB 0.250 30.056 29.762 0.073 0.000 1.386 114 H HN 0.151 nan 8.280 nan 0.000 0.551 115 R N 0.377 120.982 120.500 0.174 0.000 2.546 115 R HA 0.298 4.649 4.340 0.017 0.000 0.320 115 R C 0.473 176.826 176.300 0.088 0.000 1.021 115 R CA 0.490 56.670 56.100 0.133 0.000 1.088 115 R CB 0.250 30.625 30.300 0.124 0.000 1.278 115 R HN 0.399 nan 8.270 nan 0.000 0.557 116 G N 0.748 109.583 108.800 0.057 0.000 2.796 116 G HA2 -0.244 3.727 3.960 0.017 0.000 0.571 116 G HA3 -0.244 3.727 3.960 0.017 0.000 0.571 116 G C -0.872 174.050 174.900 0.036 0.000 1.370 116 G CA -0.193 44.926 45.100 0.031 0.000 0.856 116 G HN 0.220 nan 8.290 nan 0.000 0.538 117 S N -0.969 114.754 115.700 0.039 0.000 2.502 117 S HA 0.619 5.099 4.470 0.017 0.000 0.304 117 S C 0.909 175.565 174.600 0.094 0.000 1.097 117 S CA 0.297 58.535 58.200 0.063 0.000 1.045 117 S CB 1.791 65.028 63.200 0.061 0.000 1.019 117 S HN 0.650 nan 8.310 nan 0.000 0.481 118 E N 2.620 122.885 120.200 0.107 0.000 2.265 118 E HA 0.009 4.369 4.350 0.017 0.000 0.196 118 E C 0.893 177.601 176.600 0.181 0.000 0.996 118 E CA 0.957 57.427 56.400 0.116 0.000 0.832 118 E CB -0.135 29.620 29.700 0.093 0.000 0.756 118 E HN 0.750 nan 8.360 nan 0.000 0.491 119 F N 0.292 120.273 119.950 0.053 0.000 2.367 119 F HA 0.085 4.623 4.527 0.017 0.000 0.298 119 F C 1.992 177.884 175.800 0.153 0.000 1.094 119 F CA 0.806 58.875 58.000 0.114 0.000 1.409 119 F CB -0.206 38.824 39.000 0.050 0.000 1.064 119 F HN 0.020 nan 8.300 nan 0.000 0.528 120 A N -0.078 122.811 122.820 0.115 0.000 1.898 120 A HA -0.151 4.179 4.320 0.017 0.000 0.216 120 A C 2.020 179.589 177.584 -0.024 0.000 1.181 120 A CA 1.843 53.893 52.037 0.021 0.000 0.620 120 A CB -0.851 18.173 19.000 0.039 0.000 0.819 120 A HN 0.337 nan 8.150 nan 0.000 0.442 121 D N -0.785 119.629 120.400 0.025 0.000 2.104 121 D HA -0.159 4.491 4.640 0.017 0.000 0.194 121 D C 1.618 177.924 176.300 0.010 0.000 0.994 121 D CA 1.404 55.418 54.000 0.023 0.000 0.830 121 D CB -0.542 40.292 40.800 0.057 0.000 0.959 121 D HN 0.444 nan 8.370 nan 0.000 0.452 122 F N 2.010 121.868 119.950 -0.154 0.000 2.046 122 F HA -0.251 4.286 4.527 0.017 0.000 0.297 122 F C 2.264 177.909 175.800 -0.258 0.000 1.123 122 F CA 1.192 59.063 58.000 -0.215 0.000 1.199 122 F CB -0.670 38.132 39.000 -0.331 0.000 0.972 122 F HN -0.204 nan 8.300 nan 0.000 0.474 123 V N 0.757 120.311 119.914 -0.600 0.000 2.332 123 V HA -0.367 3.764 4.120 0.017 0.000 0.248 123 V C 2.478 178.356 176.094 -0.359 0.000 1.055 123 V CA 2.340 64.279 62.300 -0.601 0.000 1.038 123 V CB -1.046 30.537 31.823 -0.400 0.000 0.651 123 V HN 0.560 nan 8.190 nan 0.000 0.450 124 Q N 0.198 119.867 119.800 -0.220 0.000 2.124 124 Q HA -0.134 4.216 4.340 0.017 0.000 0.202 124 Q C 2.244 178.166 176.000 -0.129 0.000 0.977 124 Q CA 1.922 57.644 55.803 -0.136 0.000 0.850 124 Q CB -0.489 28.202 28.738 -0.078 0.000 0.901 124 Q HN 0.627 nan 8.270 nan 0.000 0.429 125 G N 0.017 108.737 108.800 -0.133 0.000 2.422 125 G HA2 -0.214 3.756 3.960 0.017 0.000 0.218 125 G HA3 -0.214 3.756 3.960 0.017 0.000 0.218 125 G C 1.416 176.301 174.900 -0.024 0.000 1.146 125 G CA 0.913 45.976 45.100 -0.060 0.000 0.769 125 G HN 0.289 nan 8.290 nan 0.000 0.547 126 V N 1.059 120.849 119.914 -0.206 0.000 2.287 126 V HA -0.178 3.952 4.120 0.017 0.000 0.248 126 V C 2.938 178.993 176.094 -0.065 0.000 1.053 126 V CA 1.660 63.845 62.300 -0.192 0.000 1.027 126 V CB -0.491 31.059 31.823 -0.454 0.000 0.646 126 V HN 0.363 nan 8.190 nan 0.000 0.447 127 L N 0.130 121.287 121.223 -0.110 0.000 2.079 127 L HA -0.183 4.167 4.340 0.017 0.000 0.210 127 L C 2.632 179.477 176.870 -0.043 0.000 1.081 127 L CA 1.568 56.364 54.840 -0.073 0.000 0.752 127 L CB -0.792 41.216 42.059 -0.085 0.000 0.896 127 L HN 0.385 nan 8.230 nan 0.000 0.433 128 A N -1.252 121.535 122.820 -0.056 0.000 2.125 128 A HA -0.202 4.128 4.320 0.017 0.000 0.219 128 A C 1.785 179.285 177.584 -0.141 0.000 1.156 128 A CA 1.028 53.002 52.037 -0.104 0.000 0.671 128 A CB -0.692 18.218 19.000 -0.150 0.000 0.794 128 A HN 0.426 nan 8.150 nan 0.000 0.459 129 Y N -0.127 120.127 120.300 -0.077 0.000 2.529 129 Y HA 0.049 4.609 4.550 0.017 0.000 0.290 129 Y C 0.490 176.357 175.900 -0.055 0.000 1.177 129 Y CA 0.192 58.254 58.100 -0.063 0.000 1.305 129 Y CB 0.210 38.629 38.460 -0.069 0.000 1.047 129 Y HN 0.264 nan 8.280 nan 0.000 0.522 130 D N 1.032 121.461 120.400 0.048 0.000 2.428 130 D HA 0.100 4.750 4.640 0.017 0.000 0.221 130 D C -1.663 174.631 176.300 -0.010 0.000 1.123 130 D CA -2.576 51.434 54.000 0.018 0.000 0.869 130 D CB 1.163 41.960 40.800 -0.005 0.000 1.032 130 D HN 0.057 nan 8.370 nan 0.000 0.506 131 P HA -0.159 nan 4.420 nan 0.000 0.223 131 P C 1.016 178.303 177.300 -0.021 0.000 1.144 131 P CA 1.075 64.162 63.100 -0.021 0.000 0.783 131 P CB 0.044 31.738 31.700 -0.010 0.000 0.771 132 T N -5.497 109.047 114.554 -0.016 0.000 3.057 132 T HA 0.285 4.646 4.350 0.017 0.000 0.254 132 T C 1.756 176.444 174.700 -0.020 0.000 1.094 132 T CA 0.872 62.962 62.100 -0.017 0.000 1.088 132 T CB -0.846 68.014 68.868 -0.014 0.000 0.934 132 T HN 0.219 nan 8.240 nan 0.000 0.497 133 G N 1.489 110.274 108.800 -0.024 0.000 2.220 133 G HA2 -0.307 3.663 3.960 0.017 0.000 0.269 133 G HA3 -0.307 3.663 3.960 0.017 0.000 0.269 133 G C 0.857 175.742 174.900 -0.025 0.000 0.977 133 G CA 0.571 45.655 45.100 -0.027 0.000 0.634 133 G HN 0.560 nan 8.290 nan 0.000 0.539 134 L N 1.517 122.727 121.223 -0.022 0.000 2.191 134 L HA -0.086 4.265 4.340 0.017 0.000 0.212 134 L C 3.133 179.988 176.870 -0.025 0.000 1.103 134 L CA 2.041 56.868 54.840 -0.021 0.000 0.769 134 L CB -0.566 41.482 42.059 -0.018 0.000 0.908 134 L HN 0.571 nan 8.230 nan 0.000 0.438 135 S N -1.389 114.292 115.700 -0.031 0.000 2.399 135 S HA -0.167 4.314 4.470 0.017 0.000 0.231 135 S C 2.097 176.673 174.600 -0.041 0.000 1.022 135 S CA 1.357 59.533 58.200 -0.040 0.000 0.983 135 S CB -0.347 62.825 63.200 -0.047 0.000 0.803 135 S HN 0.333 nan 8.310 nan 0.000 0.480 136 S N 1.786 117.463 115.700 -0.037 0.000 2.356 136 S HA -0.085 4.396 4.470 0.017 0.000 0.223 136 S C 2.112 176.696 174.600 -0.027 0.000 1.032 136 S CA 1.759 59.938 58.200 -0.036 0.000 1.005 136 S CB -0.985 62.194 63.200 -0.034 0.000 0.867 136 S HN 0.762 nan 8.310 nan 0.000 0.449 137 T N 2.211 116.753 114.554 -0.021 0.000 2.674 137 T HA -0.069 4.291 4.350 0.017 0.000 0.265 137 T C 1.990 176.687 174.700 -0.004 0.000 1.039 137 T CA 1.417 63.510 62.100 -0.013 0.000 1.150 137 T CB -0.606 68.255 68.868 -0.011 0.000 0.864 137 T HN 0.181 nan 8.240 nan 0.000 0.427 138 V N 1.643 121.553 119.914 -0.006 0.000 2.255 138 V HA -0.160 3.971 4.120 0.017 0.000 0.247 138 V C 2.470 178.579 176.094 0.025 0.000 1.051 138 V CA 1.643 63.946 62.300 0.005 0.000 1.018 138 V CB -0.693 31.120 31.823 -0.017 0.000 0.641 138 V HN 0.475 nan 8.190 nan 0.000 0.445 139 I N 0.356 120.923 120.570 -0.005 0.000 2.286 139 I HA -0.217 3.963 4.170 0.017 0.000 0.248 139 I C 2.640 178.780 176.117 0.038 0.000 1.115 139 I CA 1.366 62.671 61.300 0.008 0.000 1.392 139 I CB -0.615 37.358 38.000 -0.045 0.000 1.065 139 I HN 0.303 nan 8.210 nan 0.000 0.418 140 A N 0.907 123.725 122.820 -0.004 0.000 1.898 140 A HA -0.124 4.206 4.320 0.017 0.000 0.216 140 A C 2.578 180.144 177.584 -0.030 0.000 1.181 140 A CA 1.735 53.751 52.037 -0.036 0.000 0.620 140 A CB -0.720 18.259 19.000 -0.034 0.000 0.819 140 A HN 0.417 nan 8.150 nan 0.000 0.442 141 A N -1.144 121.684 122.820 0.012 0.000 1.902 141 A HA -0.065 4.266 4.320 0.017 0.000 0.217 141 A C 2.057 179.661 177.584 0.034 0.000 1.181 141 A CA 1.629 53.677 52.037 0.017 0.000 0.623 141 A CB -0.738 18.284 19.000 0.037 0.000 0.818 141 A HN 0.649 nan 8.150 nan 0.000 0.443 142 F N 0.661 120.576 119.950 -0.059 0.000 2.102 142 F HA -0.158 4.379 4.527 0.017 0.000 0.298 142 F C 2.264 178.030 175.800 -0.056 0.000 1.105 142 F CA 2.034 60.008 58.000 -0.043 0.000 1.239 142 F CB -0.238 38.733 39.000 -0.049 0.000 0.991 142 F HN 0.032 nan 8.300 nan 0.000 0.474 143 V N 0.747 120.638 119.914 -0.037 0.000 2.358 143 V HA -0.299 3.832 4.120 0.017 0.000 0.246 143 V C 2.198 178.055 176.094 -0.395 0.000 1.047 143 V CA 2.005 64.136 62.300 -0.282 0.000 1.035 143 V CB -0.851 30.724 31.823 -0.412 0.000 0.658 143 V HN 0.359 nan 8.190 nan 0.000 0.452 144 N N 0.373 118.901 118.700 -0.286 0.000 2.104 144 N HA -0.134 4.616 4.740 0.017 0.000 0.190 144 N C 1.810 177.257 175.510 -0.104 0.000 1.024 144 N CA 1.422 54.358 53.050 -0.190 0.000 0.853 144 N CB -0.480 37.946 38.487 -0.101 0.000 1.008 144 N HN 0.361 nan 8.380 nan 0.000 0.424 145 V N 1.212 121.053 119.914 -0.121 0.000 2.343 145 V HA -0.206 3.924 4.120 0.017 0.000 0.247 145 V C 2.030 178.056 176.094 -0.114 0.000 1.051 145 V CA 1.276 63.506 62.300 -0.116 0.000 1.036 145 V CB -0.707 31.027 31.823 -0.149 0.000 0.654 145 V HN 0.181 nan 8.190 nan 0.000 0.451 146 F N 2.011 121.783 119.950 -0.296 0.000 2.126 146 F HA -0.095 4.442 4.527 0.017 0.000 0.299 146 F C 2.152 177.960 175.800 0.014 0.000 1.096 146 F CA 1.799 59.682 58.000 -0.196 0.000 1.255 146 F CB -0.812 38.047 39.000 -0.234 0.000 0.997 146 F HN 0.135 nan 8.300 nan 0.000 0.479 147 G N 0.966 109.858 108.800 0.153 0.000 2.421 147 G HA2 -0.242 3.728 3.960 0.017 0.000 0.216 147 G HA3 -0.242 3.728 3.960 0.017 0.000 0.216 147 G C 1.779 176.688 174.900 0.015 0.000 1.171 147 G CA 1.303 46.563 45.100 0.267 0.000 0.775 147 G HN 0.485 nan 8.290 nan 0.000 0.543 148 I N 0.394 120.954 120.570 -0.015 0.000 2.179 148 I HA -0.142 4.038 4.170 0.017 0.000 0.242 148 I C 2.741 178.803 176.117 -0.091 0.000 1.088 148 I CA 0.733 62.007 61.300 -0.043 0.000 1.357 148 I CB -0.281 37.696 38.000 -0.037 0.000 1.051 148 I HN 0.124 nan 8.210 nan 0.000 0.409 149 L N 0.342 121.482 121.223 -0.139 0.000 2.056 149 L HA -0.177 4.173 4.340 0.017 0.000 0.207 149 L C 2.747 179.501 176.870 -0.193 0.000 1.078 149 L CA 2.014 56.760 54.840 -0.156 0.000 0.749 149 L CB -0.923 41.035 42.059 -0.169 0.000 0.901 149 L HN 0.441 nan 8.230 nan 0.000 0.433 150 T N -4.351 110.012 114.554 -0.319 0.000 3.067 150 T HA -0.022 4.338 4.350 0.017 0.000 0.261 150 T C 1.133 175.748 174.700 -0.141 0.000 1.110 150 T CA 0.167 62.109 62.100 -0.263 0.000 1.113 150 T CB -0.114 68.463 68.868 -0.485 0.000 0.917 150 T HN 0.143 nan 8.240 nan 0.000 0.499 151 S N 2.073 117.688 115.700 -0.141 0.000 2.549 151 S HA 0.149 4.629 4.470 0.017 0.000 0.286 151 S C 1.748 176.285 174.600 -0.105 0.000 1.314 151 S CA 0.092 58.216 58.200 -0.127 0.000 1.062 151 S CB 0.573 63.721 63.200 -0.086 0.000 0.865 151 S HN 0.607 nan 8.310 nan 0.000 0.498 152 S N 3.361 118.990 115.700 -0.118 0.000 2.400 152 S HA -0.115 4.365 4.470 0.017 0.000 0.232 152 S C 1.446 176.012 174.600 -0.057 0.000 1.025 152 S CA 1.251 59.403 58.200 -0.080 0.000 0.993 152 S CB -0.614 62.535 63.200 -0.085 0.000 0.808 152 S HN 1.019 nan 8.310 nan 0.000 0.478 153 S N 0.764 116.429 115.700 -0.060 0.000 2.568 153 S HA 0.309 4.790 4.470 0.017 0.000 0.232 153 S C 0.253 174.831 174.600 -0.037 0.000 0.975 153 S CA -0.384 57.792 58.200 -0.041 0.000 0.949 153 S CB -0.485 62.693 63.200 -0.037 0.000 0.829 153 S HN 0.425 nan 8.310 nan 0.000 0.479 154 N N 2.659 121.331 118.700 -0.047 0.000 2.721 154 N HA -0.152 4.598 4.740 0.017 0.000 0.249 154 N C -0.624 174.868 175.510 -0.030 0.000 1.072 154 N CA 0.649 53.674 53.050 -0.042 0.000 0.710 154 N CB -1.797 36.669 38.487 -0.035 0.000 0.993 154 N HN 0.626 nan 8.380 nan 0.000 0.547 155 N N 1.214 119.896 118.700 -0.030 0.000 2.365 155 N HA -0.042 4.708 4.740 0.017 0.000 0.265 155 N C 1.338 176.846 175.510 -0.003 0.000 1.288 155 N CA 1.125 54.166 53.050 -0.016 0.000 0.869 155 N CB 0.593 39.069 38.487 -0.018 0.000 1.071 155 N HN 0.360 nan 8.380 nan 0.000 0.480 156 T N -0.103 114.450 114.554 -0.001 0.000 3.129 156 T HA -0.008 4.352 4.350 0.017 0.000 0.251 156 T C 0.729 175.437 174.700 0.013 0.000 1.117 156 T CA -0.168 61.934 62.100 0.003 0.000 1.034 156 T CB -0.204 68.662 68.868 -0.002 0.000 0.968 156 T HN 0.402 nan 8.240 nan 0.000 0.526 157 N N 2.863 121.573 118.700 0.017 0.000 2.739 157 N HA 0.093 4.843 4.740 0.017 0.000 0.266 157 N C -0.843 174.698 175.510 0.051 0.000 1.168 157 N CA -0.142 52.922 53.050 0.023 0.000 1.055 157 N CB -0.117 38.377 38.487 0.011 0.000 1.393 157 N HN 0.357 nan 8.380 nan 0.000 0.514 158 Q N 1.019 120.858 119.800 0.065 0.000 2.337 158 Q HA 0.279 4.630 4.340 0.017 0.000 0.270 158 Q C -1.380 174.669 176.000 0.081 0.000 1.043 158 Q CA -0.462 55.416 55.803 0.123 0.000 0.794 158 Q CB 2.197 31.021 28.738 0.143 0.000 1.281 158 Q HN 0.424 nan 8.270 nan 0.000 0.446 159 D N 1.257 121.727 120.400 0.117 0.000 2.429 159 D HA 0.329 4.979 4.640 0.017 0.000 0.255 159 D C 0.449 176.801 176.300 0.086 0.000 1.257 159 D CA -0.230 53.807 54.000 0.063 0.000 0.890 159 D CB 1.009 41.837 40.800 0.047 0.000 1.267 159 D HN 0.546 nan 8.370 nan 0.000 0.521 160 A N 3.063 125.885 122.820 0.003 0.000 1.917 160 A HA -0.157 4.173 4.320 0.017 0.000 0.219 160 A C 2.181 179.785 177.584 0.034 0.000 1.182 160 A CA 1.073 53.099 52.037 -0.019 0.000 0.633 160 A CB -0.350 18.490 19.000 -0.266 0.000 0.819 160 A HN 0.628 nan 8.150 nan 0.000 0.448 161 L N -1.070 120.155 121.223 0.002 0.000 2.046 161 L HA -0.197 4.154 4.340 0.017 0.000 0.208 161 L C 3.071 179.951 176.870 0.018 0.000 1.077 161 L CA 1.144 55.985 54.840 0.003 0.000 0.747 161 L CB -0.570 41.484 42.059 -0.008 0.000 0.896 161 L HN 0.448 nan 8.230 nan 0.000 0.432 162 A N -0.186 122.651 122.820 0.027 0.000 1.968 162 A HA -0.045 4.285 4.320 0.017 0.000 0.217 162 A C 2.501 180.101 177.584 0.028 0.000 1.169 162 A CA 1.419 53.470 52.037 0.023 0.000 0.638 162 A CB -0.491 18.522 19.000 0.022 0.000 0.812 162 A HN 0.390 nan 8.150 nan 0.000 0.446 163 A N -0.363 122.497 122.820 0.067 0.000 1.898 163 A HA 0.040 4.371 4.320 0.017 0.000 0.216 163 A C 2.085 179.702 177.584 0.054 0.000 1.181 163 A CA 1.592 53.675 52.037 0.076 0.000 0.620 163 A CB -0.561 18.561 19.000 0.203 0.000 0.819 163 A HN 0.652 nan 8.150 nan 0.000 0.442 164 L N 0.076 121.338 121.223 0.065 0.000 2.017 164 L HA -0.107 4.243 4.340 0.017 0.000 0.208 164 L C 2.234 179.108 176.870 0.008 0.000 1.073 164 L CA 2.683 57.545 54.840 0.036 0.000 0.745 164 L CB -0.674 41.396 42.059 0.019 0.000 0.894 164 L HN 0.439 nan 8.230 nan 0.000 0.432 165 K N -1.356 119.046 120.400 0.004 0.000 2.057 165 K HA -0.165 4.165 4.320 0.017 0.000 0.207 165 K C 1.877 178.473 176.600 -0.006 0.000 1.049 165 K CA 1.887 58.174 56.287 -0.001 0.000 0.931 165 K CB -0.247 32.255 32.500 0.003 0.000 0.714 165 K HN 0.404 nan 8.250 nan 0.000 0.440 166 T N 1.453 115.995 114.554 -0.020 0.000 2.737 166 T HA -0.139 4.221 4.350 0.017 0.000 0.269 166 T C 1.464 176.119 174.700 -0.074 0.000 1.040 166 T CA 1.294 63.358 62.100 -0.059 0.000 1.142 166 T CB -0.054 68.753 68.868 -0.102 0.000 0.861 166 T HN 0.203 nan 8.240 nan 0.000 0.456 167 L N 1.373 122.567 121.223 -0.048 0.000 2.591 167 L HA 0.125 4.475 4.340 0.017 0.000 0.228 167 L C 1.375 178.240 176.870 -0.009 0.000 1.133 167 L CA -0.064 54.751 54.840 -0.042 0.000 0.880 167 L CB -0.648 41.393 42.059 -0.029 0.000 1.033 167 L HN 0.328 nan 8.230 nan 0.000 0.450 168 T N -3.878 110.677 114.554 0.002 0.000 2.860 168 T HA 0.040 4.400 4.350 0.017 0.000 0.299 168 T C 1.519 176.236 174.700 0.030 0.000 1.045 168 T CA 0.055 62.165 62.100 0.017 0.000 1.071 168 T CB 1.219 70.095 68.868 0.014 0.000 0.985 168 T HN 0.283 nan 8.240 nan 0.000 0.537 169 T N -0.317 114.261 114.554 0.040 0.000 2.788 169 T HA -0.079 4.281 4.350 0.017 0.000 0.268 169 T C 2.311 177.044 174.700 0.056 0.000 1.044 169 T CA 0.887 63.018 62.100 0.052 0.000 1.139 169 T CB -0.927 67.973 68.868 0.054 0.000 0.867 169 T HN 0.827 nan 8.240 nan 0.000 0.454 170 A N 1.297 124.145 122.820 0.047 0.000 1.902 170 A HA -0.082 4.248 4.320 0.017 0.000 0.217 170 A C 2.428 180.048 177.584 0.061 0.000 1.181 170 A CA 1.873 53.939 52.037 0.048 0.000 0.623 170 A CB -0.927 18.094 19.000 0.035 0.000 0.818 170 A HN 0.520 nan 8.150 nan 0.000 0.443 171 Q N -0.315 119.520 119.800 0.057 0.000 2.172 171 Q HA 0.099 4.450 4.340 0.017 0.000 0.200 171 Q C 2.003 178.071 176.000 0.112 0.000 0.964 171 Q CA 1.711 57.559 55.803 0.073 0.000 0.855 171 Q CB -0.578 28.188 28.738 0.046 0.000 0.918 171 Q HN 0.544 nan 8.270 nan 0.000 0.444 172 A N 0.307 123.184 122.820 0.095 0.000 1.902 172 A HA -0.073 4.257 4.320 0.017 0.000 0.217 172 A C 2.282 179.983 177.584 0.195 0.000 1.181 172 A CA 1.832 53.950 52.037 0.136 0.000 0.623 172 A CB -1.161 17.894 19.000 0.092 0.000 0.818 172 A HN 0.490 nan 8.150 nan 0.000 0.443 173 A N -1.076 121.828 122.820 0.139 0.000 1.908 173 A HA -0.115 4.215 4.320 0.017 0.000 0.218 173 A C 2.303 179.966 177.584 0.131 0.000 1.181 173 A CA 2.361 54.473 52.037 0.124 0.000 0.627 173 A CB -1.269 17.783 19.000 0.087 0.000 0.818 173 A HN 0.429 nan 8.150 nan 0.000 0.445 174 T N -1.771 112.864 114.554 0.136 0.000 2.821 174 T HA -0.138 4.222 4.350 0.017 0.000 0.267 174 T C 1.771 176.584 174.700 0.189 0.000 1.046 174 T CA 1.556 63.734 62.100 0.131 0.000 1.139 174 T CB -0.394 68.546 68.868 0.120 0.000 0.871 174 T HN 0.562 nan 8.240 nan 0.000 0.454 175 Y N 2.882 123.258 120.300 0.127 0.000 2.165 175 Y HA -0.148 4.411 4.550 0.017 0.000 0.286 175 Y C 2.083 178.125 175.900 0.237 0.000 1.155 175 Y CA 1.153 59.376 58.100 0.205 0.000 1.164 175 Y CB -0.464 38.086 38.460 0.148 0.000 0.978 175 Y HN 0.148 nan 8.280 nan 0.000 0.513 176 N N 0.169 118.976 118.700 0.179 0.000 2.459 176 N HA -0.131 4.619 4.740 0.017 0.000 0.181 176 N C 1.549 177.070 175.510 0.018 0.000 1.046 176 N CA 1.253 54.355 53.050 0.087 0.000 0.904 176 N CB -0.220 38.356 38.487 0.148 0.000 0.964 176 N HN 0.626 nan 8.380 nan 0.000 0.444 177 Q N 0.203 120.012 119.800 0.016 0.000 2.137 177 Q HA 0.100 4.450 4.340 0.017 0.000 0.198 177 Q C 1.128 177.061 176.000 -0.111 0.000 0.960 177 Q CA 0.663 56.451 55.803 -0.026 0.000 0.847 177 Q CB 0.070 28.806 28.738 -0.003 0.000 0.915 177 Q HN 0.333 nan 8.270 nan 0.000 0.448 178 N N -0.259 118.344 118.700 -0.161 0.000 2.354 178 N HA -0.073 4.677 4.740 0.017 0.000 0.179 178 N C -0.176 174.841 175.510 -0.821 0.000 1.021 178 N CA 0.991 53.786 53.050 -0.425 0.000 0.887 178 N CB 0.285 38.549 38.487 -0.371 0.000 0.974 178 N HN 0.257 nan 8.380 nan 0.000 0.437 179 Y N 0.178 120.317 120.300 -0.268 0.000 2.562 179 Y HA 0.413 4.974 4.550 0.017 0.000 0.363 179 Y C -2.272 173.525 175.900 -0.172 0.000 0.991 179 Y CA -2.183 55.749 58.100 -0.279 0.000 1.121 179 Y CB 0.798 38.952 38.460 -0.509 0.000 1.159 179 Y HN -0.102 nan 8.280 nan 0.000 0.651 180 P HA 0.072 nan 4.420 nan 0.000 0.270 180 P C -0.076 177.254 177.300 0.051 0.000 1.227 180 P CA 0.105 63.207 63.100 0.003 0.000 0.788 180 P CB 0.922 32.606 31.700 -0.028 0.000 0.926 181 S N -0.191 115.551 115.700 0.071 0.000 2.543 181 S HA 0.522 5.002 4.470 0.017 0.000 0.273 181 S C 0.621 175.254 174.600 0.054 0.000 1.152 181 S CA -0.088 58.173 58.200 0.102 0.000 0.910 181 S CB 0.797 64.132 63.200 0.225 0.000 1.105 181 S HN 0.363 nan 8.310 nan 0.000 0.465 182 A N 3.247 126.076 122.820 0.015 0.000 2.070 182 A HA 0.174 4.504 4.320 0.017 0.000 0.220 182 A C 1.843 179.386 177.584 -0.067 0.000 1.159 182 A CA 1.705 53.726 52.037 -0.028 0.000 0.656 182 A CB -0.968 18.005 19.000 -0.046 0.000 0.800 182 A HN 1.225 nan 8.150 nan 0.000 0.453 183 G N -1.070 107.668 108.800 -0.104 0.000 2.920 183 G HA2 0.337 4.307 3.960 0.017 0.000 0.208 183 G HA3 0.337 4.307 3.960 0.017 0.000 0.208 183 G C 0.388 175.188 174.900 -0.167 0.000 1.159 183 G CA -0.086 44.837 45.100 -0.296 0.000 0.784 183 G HN 0.389 nan 8.290 nan 0.000 0.535 184 L N 0.651 121.872 121.223 -0.003 0.000 2.317 184 L HA 0.593 4.944 4.340 0.017 0.000 0.281 184 L C 1.064 177.946 176.870 0.020 0.000 1.024 184 L CA -0.978 53.889 54.840 0.045 0.000 0.810 184 L CB 1.872 43.993 42.059 0.103 0.000 1.240 184 L HN 0.102 nan 8.230 nan 0.000 0.427 185 G N 1.130 109.945 108.800 0.025 0.000 2.535 185 G HA2 0.547 4.518 3.960 0.017 0.000 0.282 185 G HA3 0.547 4.518 3.960 0.017 0.000 0.282 185 G C -0.379 174.540 174.900 0.033 0.000 1.350 185 G CA -0.379 44.734 45.100 0.021 0.000 1.039 185 G HN 0.742 nan 8.290 nan 0.000 0.509 186 A N 0.841 123.678 122.820 0.028 0.000 2.440 186 A HA 0.562 4.893 4.320 0.017 0.000 0.251 186 A C -1.729 175.880 177.584 0.041 0.000 1.089 186 A CA -0.974 51.082 52.037 0.031 0.000 0.779 186 A CB -0.028 18.985 19.000 0.023 0.000 1.022 186 A HN 0.500 nan 8.150 nan 0.000 0.492 187 P HA 0.149 nan 4.420 nan 0.000 0.266 187 P C 0.869 178.196 177.300 0.046 0.000 1.195 187 P CA 1.465 64.597 63.100 0.055 0.000 0.768 187 P CB 0.693 32.427 31.700 0.057 0.000 0.838 188 G N 2.257 111.087 108.800 0.051 0.000 2.162 188 G HA2 -0.312 3.658 3.960 0.017 0.000 0.260 188 G HA3 -0.312 3.658 3.960 0.017 0.000 0.260 188 G C 0.882 175.805 174.900 0.039 0.000 0.976 188 G CA 0.589 45.715 45.100 0.043 0.000 0.655 188 G HN 0.703 nan 8.290 nan 0.000 0.533 189 S N -1.724 114.000 115.700 0.040 0.000 2.503 189 S HA 0.227 4.708 4.470 0.017 0.000 0.215 189 S C 1.598 176.221 174.600 0.038 0.000 1.003 189 S CA 1.210 59.430 58.200 0.035 0.000 0.910 189 S CB 0.186 63.404 63.200 0.031 0.000 0.790 189 S HN 2.048 nan 8.310 nan 0.000 0.514 190 c N 1.386 120.015 118.600 0.048 0.000 4.300 190 c HA -0.124 4.457 4.570 0.017 0.000 0.304 190 c C -0.118 174.001 174.090 0.049 0.000 1.367 190 c CA 0.902 57.263 56.329 0.054 0.000 2.032 190 c CB -2.804 39.736 42.510 0.049 0.000 1.285 190 c HN 0.894 nan 8.230 nan 0.000 0.737 191 Q N 0.456 120.283 119.800 0.046 0.000 2.451 191 Q HA 0.773 5.123 4.340 0.017 0.000 0.281 191 Q C 0.077 176.098 176.000 0.035 0.000 1.099 191 Q CA 0.305 56.130 55.803 0.036 0.000 0.806 191 Q CB 1.926 30.680 28.738 0.026 0.000 1.419 191 Q HN 0.580 nan 8.270 nan 0.000 0.427 192 T N -0.121 114.448 114.554 0.024 0.000 2.880 192 T HA 0.820 5.180 4.350 0.017 0.000 0.279 192 T C 0.181 174.869 174.700 -0.019 0.000 0.990 192 T CA 0.157 62.261 62.100 0.006 0.000 0.938 192 T CB 0.551 69.419 68.868 0.000 0.000 1.206 192 T HN 0.680 nan 8.240 nan 0.000 0.573 193 G N -0.033 108.732 108.800 -0.058 0.000 3.194 193 G HA2 0.661 4.632 3.960 0.017 0.000 0.160 193 G HA3 0.661 4.632 3.960 0.017 0.000 0.160 193 G C -0.267 174.578 174.900 -0.091 0.000 1.267 193 G CA -0.056 45.005 45.100 -0.066 0.000 0.962 193 G HN 0.976 nan 8.290 nan 0.000 0.612 194 A N 0.266 123.020 122.820 -0.111 0.000 2.286 194 A HA 0.640 4.970 4.320 0.017 0.000 0.286 194 A C -1.100 176.382 177.584 -0.171 0.000 1.097 194 A CA -0.937 51.032 52.037 -0.113 0.000 0.821 194 A CB 0.946 19.891 19.000 -0.092 0.000 1.076 194 A HN 0.362 nan 8.150 nan 0.000 0.490 195 P HA 0.024 nan 4.420 nan 0.000 0.231 195 P C 0.426 177.581 177.300 -0.241 0.000 1.168 195 P CA 1.439 64.416 63.100 -0.205 0.000 0.779 195 P CB 0.091 31.707 31.700 -0.141 0.000 0.844 196 T N -2.637 111.817 114.554 -0.166 0.000 2.841 196 T HA 0.599 4.959 4.350 0.017 0.000 0.296 196 T C -1.287 173.355 174.700 -0.098 0.000 1.166 196 T CA -0.797 61.228 62.100 -0.125 0.000 1.007 196 T CB 2.797 71.615 68.868 -0.084 0.000 1.253 196 T HN 0.144 nan 8.240 nan 0.000 0.511 197 E N -0.229 119.927 120.200 -0.074 0.000 2.413 197 E HA 0.631 4.991 4.350 0.017 0.000 0.277 197 E C -1.656 174.847 176.600 -0.161 0.000 0.958 197 E CA -1.159 55.185 56.400 -0.092 0.000 0.779 197 E CB 2.047 31.713 29.700 -0.055 0.000 1.278 197 E HN 0.538 nan 8.360 nan 0.000 0.456 198 T N 1.375 115.832 114.554 -0.161 0.000 2.930 198 T HA 0.363 4.723 4.350 0.017 0.000 0.313 198 T C -1.090 173.501 174.700 -0.182 0.000 1.019 198 T CA -0.548 61.438 62.100 -0.190 0.000 1.004 198 T CB 1.029 69.829 68.868 -0.113 0.000 0.987 198 T HN 0.334 nan 8.240 nan 0.000 0.456 199 V N 2.478 122.237 119.914 -0.258 0.000 2.378 199 V HA 0.651 4.781 4.120 0.017 0.000 0.288 199 V C 1.146 177.169 176.094 -0.119 0.000 1.016 199 V CA -0.287 61.916 62.300 -0.162 0.000 0.840 199 V CB 1.081 32.822 31.823 -0.138 0.000 0.994 199 V HN 1.156 nan 8.190 nan 0.000 0.431 200 G N 3.735 112.489 108.800 -0.076 0.000 2.225 200 G HA2 0.012 3.982 3.960 0.017 0.000 0.267 200 G HA3 0.012 3.982 3.960 0.017 0.000 0.267 200 G C 1.139 176.006 174.900 -0.054 0.000 1.024 200 G CA 0.731 45.798 45.100 -0.054 0.000 0.784 200 G HN 2.293 nan 8.290 nan 0.000 0.507 201 G N -1.608 107.151 108.800 -0.069 0.000 2.175 201 G HA2 -0.270 3.700 3.960 0.017 0.000 0.244 201 G HA3 -0.270 3.700 3.960 0.017 0.000 0.244 201 G C 0.019 174.879 174.900 -0.067 0.000 0.982 201 G CA 0.372 45.437 45.100 -0.058 0.000 0.641 201 G HN 1.099 nan 8.290 nan 0.000 0.527 202 N N 1.203 119.839 118.700 -0.107 0.000 2.424 202 N HA 0.434 5.184 4.740 0.017 0.000 0.271 202 N C -0.495 174.861 175.510 -0.257 0.000 0.985 202 N CA -0.061 52.922 53.050 -0.112 0.000 0.921 202 N CB 1.497 39.960 38.487 -0.039 0.000 1.149 202 N HN 0.109 nan 8.380 nan 0.000 0.492 203 T N 1.770 116.251 114.554 -0.122 0.000 2.856 203 T HA 0.264 4.625 4.350 0.017 0.000 0.292 203 T C -0.280 174.452 174.700 0.053 0.000 0.980 203 T CA -0.080 61.955 62.100 -0.109 0.000 1.091 203 T CB 0.424 69.277 68.868 -0.025 0.000 0.936 203 T HN 0.376 nan 8.240 nan 0.000 0.503 204 H N 1.376 120.442 119.070 -0.007 0.000 2.589 204 H HA 0.413 4.979 4.556 0.016 0.000 0.351 204 H C -0.555 174.764 175.328 -0.016 0.000 1.074 204 H CA -1.079 54.973 56.048 0.008 0.000 1.203 204 H CB 1.426 31.203 29.762 0.025 0.000 1.558 204 H HN 0.300 nan 8.280 nan 0.000 0.522 205 L N 4.811 126.111 121.223 0.129 0.000 2.281 205 L HA 0.272 4.622 4.340 0.017 0.000 0.285 205 L C -0.477 176.328 176.870 -0.107 0.000 1.074 205 L CA -0.357 54.463 54.840 -0.033 0.000 0.817 205 L CB 0.550 42.660 42.059 0.084 0.000 1.168 205 L HN 0.371 nan 8.230 nan 0.000 0.434 206 L N 4.354 125.382 121.223 -0.324 0.000 2.317 206 L HA 0.554 4.904 4.340 0.017 0.000 0.281 206 L C -0.946 175.663 176.870 -0.435 0.000 1.024 206 L CA -0.631 54.046 54.840 -0.272 0.000 0.810 206 L CB 1.174 42.969 42.059 -0.440 0.000 1.240 206 L HN 0.428 nan 8.230 nan 0.000 0.427 207 Y N 0.429 120.820 120.300 0.153 0.000 2.615 207 Y HA 0.675 5.233 4.550 0.014 0.000 0.341 207 Y C 0.019 176.066 175.900 0.245 0.000 1.089 207 Y CA -0.747 57.481 58.100 0.213 0.000 1.049 207 Y CB 2.473 41.145 38.460 0.354 0.000 1.296 207 Y HN 0.626 nan 8.280 nan 0.000 0.470 208 S N -0.085 115.874 115.700 0.431 0.000 2.611 208 S HA 0.732 5.212 4.470 0.017 0.000 0.270 208 S C -2.183 172.689 174.600 0.452 0.000 1.131 208 S CA -0.923 57.456 58.200 0.298 0.000 0.826 208 S CB 1.323 64.734 63.200 0.353 0.000 1.095 208 S HN 1.130 nan 8.310 nan 0.000 0.461 209 W N 0.129 121.590 121.300 0.269 0.000 3.059 209 W HA 0.902 5.574 4.660 0.021 0.000 0.329 209 W C -1.292 175.415 176.519 0.313 0.000 1.246 209 W CA -0.518 56.998 57.345 0.285 0.000 1.190 209 W CB 0.720 30.408 29.460 0.380 0.000 1.423 209 W HN 1.290 nan 8.180 nan 0.000 0.571 210 A N 0.875 124.067 122.820 0.620 0.000 2.566 210 A HA 0.920 5.250 4.320 0.017 0.000 0.292 210 A C -0.565 177.334 177.584 0.524 0.000 1.112 210 A CA -0.499 51.827 52.037 0.481 0.000 0.707 210 A CB 1.286 20.470 19.000 0.307 0.000 1.302 210 A HN 1.665 nan 8.150 nan 0.000 0.409 211 G N -0.229 108.858 108.800 0.479 0.000 2.356 211 G HA2 0.513 4.484 3.960 0.017 0.000 0.322 211 G HA3 0.513 4.484 3.960 0.017 0.000 0.322 211 G C 0.044 175.115 174.900 0.285 0.000 1.125 211 G CA 0.266 45.640 45.100 0.456 0.000 0.885 211 G HN 1.340 nan 8.290 nan 0.000 0.467 212 T N -0.769 113.907 114.554 0.202 0.000 3.584 212 T HA 0.484 4.844 4.350 0.017 0.000 0.259 212 T C 1.420 176.191 174.700 0.118 0.000 1.009 212 T CA 0.419 62.602 62.100 0.139 0.000 1.103 212 T CB 0.951 69.873 68.868 0.089 0.000 1.099 212 T HN 0.612 nan 8.240 nan 0.000 0.539 213 A N 1.691 124.605 122.820 0.157 0.000 1.902 213 A HA 0.216 4.547 4.320 0.017 0.000 0.217 213 A C 1.133 178.791 177.584 0.123 0.000 1.181 213 A CA 0.632 52.752 52.037 0.137 0.000 0.623 213 A CB -0.362 18.743 19.000 0.175 0.000 0.818 213 A HN 0.630 nan 8.150 nan 0.000 0.443 214 I N 1.630 122.282 120.570 0.138 0.000 2.347 214 I HA 0.196 4.376 4.170 0.017 0.000 0.294 214 I C -0.337 175.844 176.117 0.107 0.000 1.090 214 I CA 0.122 61.510 61.300 0.146 0.000 1.314 214 I CB -0.169 37.909 38.000 0.130 0.000 1.423 214 I HN 0.328 nan 8.210 nan 0.000 0.503 215 Q N 7.779 127.642 119.800 0.105 0.000 2.309 215 Q HA 0.489 4.839 4.340 0.017 0.000 0.264 215 Q C -2.453 173.591 176.000 0.074 0.000 1.008 215 Q CA -1.935 53.913 55.803 0.075 0.000 0.853 215 Q CB 2.324 31.097 28.738 0.058 0.000 1.314 215 Q HN 0.291 nan 8.270 nan 0.000 0.448 216 P HA 0.102 nan 4.420 nan 0.000 0.276 216 P C 0.207 177.535 177.300 0.045 0.000 1.235 216 P CA 0.164 63.292 63.100 0.045 0.000 0.772 216 P CB 0.745 32.463 31.700 0.031 0.000 0.871 217 T N 0.644 115.228 114.554 0.051 0.000 3.016 217 T HA 0.401 4.761 4.350 0.017 0.000 0.271 217 T C 0.293 175.016 174.700 0.038 0.000 0.968 217 T CA -0.061 62.065 62.100 0.043 0.000 0.891 217 T CB 0.033 68.930 68.868 0.048 0.000 1.149 217 T HN 0.347 nan 8.240 nan 0.000 0.524 218 I N 0.482 121.076 120.570 0.040 0.000 2.753 218 I HA 0.591 4.771 4.170 0.017 0.000 0.291 218 I C -2.092 174.047 176.117 0.035 0.000 1.425 218 I CA -0.607 60.715 61.300 0.037 0.000 1.039 218 I CB 2.187 40.211 38.000 0.040 0.000 1.349 218 I HN 0.070 nan 8.210 nan 0.000 0.430 219 S N 5.715 121.435 115.700 0.034 0.000 2.647 219 S HA 0.841 5.322 4.470 0.017 0.000 0.300 219 S C -1.611 173.018 174.600 0.049 0.000 1.129 219 S CA -0.377 57.844 58.200 0.035 0.000 1.029 219 S CB 1.494 64.709 63.200 0.025 0.000 1.007 219 S HN 0.408 nan 8.310 nan 0.000 0.484 220 V N 5.312 125.268 119.914 0.069 0.000 2.711 220 V HA 0.546 4.676 4.120 0.017 0.000 0.304 220 V C -0.515 175.697 176.094 0.197 0.000 1.097 220 V CA -0.672 61.694 62.300 0.110 0.000 0.906 220 V CB 1.421 33.300 31.823 0.094 0.000 1.015 220 V HN 1.042 nan 8.190 nan 0.000 0.427 221 F N 4.921 124.873 119.950 0.003 0.000 3.027 221 F HA -0.205 4.332 4.527 0.017 0.000 0.276 221 F C 1.321 177.121 175.800 0.001 0.000 0.967 221 F CA 1.676 59.677 58.000 0.002 0.000 0.929 221 F CB -0.743 38.258 39.000 0.001 0.000 0.873 221 F HN 1.314 nan 8.300 nan 0.000 0.787 222 G N -0.523 108.221 108.800 -0.092 0.000 2.220 222 G HA2 -0.263 3.708 3.960 0.017 0.000 0.269 222 G HA3 -0.263 3.708 3.960 0.017 0.000 0.269 222 G C 0.126 174.995 174.900 -0.052 0.000 0.977 222 G CA 0.188 45.211 45.100 -0.128 0.000 0.634 222 G HN 1.142 nan 8.290 nan 0.000 0.539 223 V N 1.362 121.284 119.914 0.014 0.000 2.439 223 V HA 0.642 4.772 4.120 0.017 0.000 0.282 223 V C 0.446 176.554 176.094 0.023 0.000 1.039 223 V CA 0.039 62.354 62.300 0.025 0.000 0.913 223 V CB 1.725 33.587 31.823 0.065 0.000 0.983 223 V HN 0.246 nan 8.190 nan 0.000 0.460 224 T N 3.722 118.279 114.554 0.003 0.000 2.779 224 T HA 0.596 4.956 4.350 0.017 0.000 0.280 224 T C 0.350 175.052 174.700 0.003 0.000 0.987 224 T CA -0.306 61.798 62.100 0.006 0.000 0.966 224 T CB 1.418 70.285 68.868 -0.002 0.000 0.933 224 T HN 0.951 nan 8.240 nan 0.000 0.442 225 G N 1.384 110.199 108.800 0.024 0.000 2.389 225 G HA2 0.693 4.663 3.960 0.017 0.000 0.328 225 G HA3 0.693 4.663 3.960 0.017 0.000 0.328 225 G C -0.584 174.355 174.900 0.065 0.000 1.133 225 G CA -0.654 44.470 45.100 0.039 0.000 0.891 225 G HN 0.930 nan 8.290 nan 0.000 0.485 226 A N 0.831 123.714 122.820 0.105 0.000 2.309 226 A HA 0.955 5.285 4.320 0.017 0.000 0.317 226 A C -0.088 177.702 177.584 0.344 0.000 1.134 226 A CA -0.621 51.523 52.037 0.178 0.000 0.866 226 A CB 1.639 20.717 19.000 0.129 0.000 1.329 226 A HN 0.729 nan 8.150 nan 0.000 0.477 227 T N 0.844 115.561 114.554 0.273 0.000 2.921 227 T HA 0.368 4.729 4.350 0.017 0.000 0.297 227 T C -1.550 173.210 174.700 0.099 0.000 1.013 227 T CA -0.345 61.839 62.100 0.140 0.000 0.990 227 T CB 1.389 70.288 68.868 0.052 0.000 1.023 227 T HN 0.606 nan 8.240 nan 0.000 0.447 228 D N 2.627 122.969 120.400 -0.096 0.000 2.453 228 D HA 0.114 4.764 4.640 0.017 0.000 0.223 228 D C 1.525 177.803 176.300 -0.038 0.000 1.183 228 D CA -0.274 53.699 54.000 -0.046 0.000 0.933 228 D CB 0.760 41.437 40.800 -0.205 0.000 1.038 228 D HN 0.627 nan 8.370 nan 0.000 0.513 229 T N -0.463 114.103 114.554 0.019 0.000 3.155 229 T HA -0.135 4.225 4.350 0.017 0.000 0.264 229 T C 1.662 176.376 174.700 0.024 0.000 1.160 229 T CA 0.880 62.989 62.100 0.014 0.000 1.075 229 T CB -0.184 68.698 68.868 0.023 0.000 0.921 229 T HN 0.228 nan 8.240 nan 0.000 0.533 230 S N 1.151 116.878 115.700 0.045 0.000 2.470 230 S HA 0.055 4.535 4.470 0.017 0.000 0.225 230 S C 1.099 175.723 174.600 0.041 0.000 1.006 230 S CA 0.207 58.452 58.200 0.075 0.000 0.934 230 S CB -0.678 62.600 63.200 0.129 0.000 0.778 230 S HN 0.798 nan 8.310 nan 0.000 0.517 231 T N -0.342 114.211 114.554 -0.001 0.000 2.940 231 T HA 0.680 5.041 4.350 0.017 0.000 0.288 231 T C -0.185 174.496 174.700 -0.031 0.000 1.033 231 T CA -1.061 61.026 62.100 -0.021 0.000 1.033 231 T CB 0.938 69.774 68.868 -0.053 0.000 1.079 231 T HN 0.217 nan 8.240 nan 0.000 0.496 232 I N 2.765 123.319 120.570 -0.026 0.000 2.452 232 I HA 0.228 4.408 4.170 0.017 0.000 0.287 232 I C -2.108 173.983 176.117 -0.044 0.000 1.079 232 I CA -2.273 59.011 61.300 -0.027 0.000 1.387 232 I CB 0.665 38.654 38.000 -0.018 0.000 1.404 232 I HN 0.436 nan 8.210 nan 0.000 0.522 233 P HA -0.070 nan 4.420 nan 0.000 0.257 233 P C 0.553 177.819 177.300 -0.057 0.000 1.153 233 P CA 0.685 63.747 63.100 -0.064 0.000 0.762 233 P CB 0.291 31.962 31.700 -0.050 0.000 0.743 234 L N 1.473 122.652 121.223 -0.073 0.000 3.153 234 L HA -0.324 4.026 4.340 0.017 0.000 0.369 234 L C 1.661 178.505 176.870 -0.043 0.000 3.110 234 L CA 1.825 56.631 54.840 -0.056 0.000 2.423 234 L CB -1.967 40.068 42.059 -0.040 0.000 2.474 234 L HN 0.293 nan 8.230 nan 0.000 0.797 235 V N -2.919 116.975 119.914 -0.035 0.000 3.623 235 V HA 0.160 4.291 4.120 0.017 0.000 0.271 235 V C 0.974 177.053 176.094 -0.025 0.000 1.248 235 V CA 0.781 63.065 62.300 -0.026 0.000 1.156 235 V CB -0.300 31.511 31.823 -0.020 0.000 0.870 235 V HN 0.430 nan 8.190 nan 0.000 0.453 236 D N 2.245 122.626 120.400 -0.031 0.000 2.472 236 D HA 0.085 4.736 4.640 0.017 0.000 0.248 236 D C -1.432 174.853 176.300 -0.024 0.000 1.174 236 D CA -1.099 52.885 54.000 -0.026 0.000 0.883 236 D CB 1.932 42.713 40.800 -0.031 0.000 1.149 236 D HN 0.196 nan 8.370 nan 0.000 0.488 237 P HA -0.096 nan 4.420 nan 0.000 0.219 237 P C 0.928 178.215 177.300 -0.021 0.000 1.146 237 P CA 0.976 64.066 63.100 -0.018 0.000 0.808 237 P CB 0.187 31.879 31.700 -0.014 0.000 0.779 238 A N -0.426 122.382 122.820 -0.021 0.000 2.076 238 A HA -0.239 4.091 4.320 0.017 0.000 0.220 238 A C 1.972 179.540 177.584 -0.028 0.000 1.160 238 A CA 1.748 53.770 52.037 -0.025 0.000 0.653 238 A CB -1.591 17.398 19.000 -0.017 0.000 0.801 238 A HN 0.279 nan 8.150 nan 0.000 0.455 239 N N -0.710 117.974 118.700 -0.028 0.000 2.396 239 N HA 0.079 4.829 4.740 0.017 0.000 0.180 239 N C 1.627 177.124 175.510 -0.022 0.000 1.028 239 N CA 0.682 53.716 53.050 -0.027 0.000 0.893 239 N CB -0.059 38.406 38.487 -0.037 0.000 0.967 239 N HN 0.529 nan 8.380 nan 0.000 0.440 240 A N 0.134 122.941 122.820 -0.023 0.000 2.035 240 A HA 0.208 4.538 4.320 0.017 0.000 0.208 240 A C 1.771 179.340 177.584 -0.025 0.000 1.206 240 A CA 0.148 52.173 52.037 -0.020 0.000 0.773 240 A CB 0.043 19.032 19.000 -0.018 0.000 0.878 240 A HN 0.090 nan 8.150 nan 0.000 0.469 241 L N -0.510 120.696 121.223 -0.030 0.000 2.529 241 L HA 0.152 4.502 4.340 0.017 0.000 0.223 241 L C 0.013 176.851 176.870 -0.053 0.000 1.113 241 L CA 0.320 55.138 54.840 -0.038 0.000 0.861 241 L CB 0.276 42.313 42.059 -0.037 0.000 1.012 241 L HN 0.210 nan 8.230 nan 0.000 0.461 242 D N 0.274 120.643 120.400 -0.051 0.000 2.440 242 D HA 0.176 4.826 4.640 0.017 0.000 0.252 242 D C -1.794 174.478 176.300 -0.047 0.000 1.180 242 D CA -1.986 51.975 54.000 -0.065 0.000 0.894 242 D CB 1.905 42.660 40.800 -0.074 0.000 1.111 242 D HN -0.177 nan 8.370 nan 0.000 0.544 243 P HA -0.150 nan 4.420 nan 0.000 0.221 243 P C 1.132 178.417 177.300 -0.025 0.000 1.145 243 P CA 0.752 63.834 63.100 -0.030 0.000 0.795 243 P CB 0.248 31.929 31.700 -0.033 0.000 0.775 244 S N -1.517 114.159 115.700 -0.040 0.000 2.481 244 S HA -0.070 4.410 4.470 0.017 0.000 0.231 244 S C 1.801 176.397 174.600 -0.007 0.000 0.996 244 S CA 1.238 59.419 58.200 -0.032 0.000 0.942 244 S CB -1.655 61.513 63.200 -0.053 0.000 0.768 244 S HN 0.110 nan 8.310 nan 0.000 0.520 245 T N 3.408 117.958 114.554 -0.006 0.000 2.622 245 T HA 0.004 4.364 4.350 0.017 0.000 0.266 245 T C 1.701 176.438 174.700 0.062 0.000 1.047 245 T CA 1.711 63.822 62.100 0.018 0.000 1.159 245 T CB -0.596 68.270 68.868 -0.002 0.000 0.863 245 T HN 0.320 nan 8.240 nan 0.000 0.422 246 L N 0.564 121.823 121.223 0.060 0.000 2.109 246 L HA 0.007 4.357 4.340 0.017 0.000 0.207 246 L C 3.047 179.997 176.870 0.134 0.000 1.086 246 L CA 0.908 55.826 54.840 0.130 0.000 0.760 246 L CB -0.651 41.462 42.059 0.090 0.000 0.910 246 L HN 0.265 nan 8.230 nan 0.000 0.437 247 A N 0.226 123.079 122.820 0.054 0.000 1.902 247 A HA -0.185 4.145 4.320 0.017 0.000 0.217 247 A C 2.217 179.782 177.584 -0.032 0.000 1.181 247 A CA 1.493 53.535 52.037 0.008 0.000 0.623 247 A CB -0.707 18.287 19.000 -0.010 0.000 0.818 247 A HN 0.365 nan 8.150 nan 0.000 0.443 248 L N -1.912 119.308 121.223 -0.006 0.000 2.201 248 L HA -0.112 4.238 4.340 0.017 0.000 0.212 248 L C 2.414 179.286 176.870 0.003 0.000 1.105 248 L CA 1.129 55.948 54.840 -0.034 0.000 0.775 248 L CB -0.418 41.653 42.059 0.020 0.000 0.913 248 L HN 0.545 nan 8.230 nan 0.000 0.440 249 F N 0.786 120.701 119.950 -0.058 0.000 2.186 249 F HA -0.030 4.507 4.527 0.017 0.000 0.299 249 F C 2.114 177.876 175.800 -0.064 0.000 1.090 249 F CA 1.268 59.241 58.000 -0.044 0.000 1.307 249 F CB -0.675 38.311 39.000 -0.024 0.000 1.019 249 F HN -0.056 nan 8.300 nan 0.000 0.489 250 G N -0.484 108.155 108.800 -0.269 0.000 2.404 250 G HA2 -0.265 3.705 3.960 0.017 0.000 0.215 250 G HA3 -0.265 3.705 3.960 0.017 0.000 0.215 250 G C 1.640 176.341 174.900 -0.331 0.000 1.174 250 G CA 1.477 46.366 45.100 -0.350 0.000 0.780 250 G HN 0.467 nan 8.290 nan 0.000 0.537 251 T N -1.217 113.133 114.554 -0.340 0.000 2.915 251 T HA 0.098 4.458 4.350 0.017 0.000 0.269 251 T C 2.402 176.836 174.700 -0.443 0.000 1.071 251 T CA 1.496 63.250 62.100 -0.576 0.000 1.132 251 T CB -0.382 67.856 68.868 -1.051 0.000 0.878 251 T HN 0.229 nan 8.240 nan 0.000 0.479 252 G N 1.025 109.637 108.800 -0.314 0.000 2.422 252 G HA2 -0.097 3.873 3.960 0.017 0.000 0.218 252 G HA3 -0.097 3.873 3.960 0.017 0.000 0.218 252 G C 1.633 176.411 174.900 -0.203 0.000 1.140 252 G CA 1.133 46.115 45.100 -0.195 0.000 0.775 252 G HN 0.528 nan 8.290 nan 0.000 0.545 253 T N 0.749 115.106 114.554 -0.330 0.000 2.857 253 T HA -0.057 4.303 4.350 0.017 0.000 0.266 253 T C 2.542 177.114 174.700 -0.214 0.000 1.048 253 T CA 0.960 62.877 62.100 -0.306 0.000 1.139 253 T CB -0.096 68.495 68.868 -0.462 0.000 0.874 253 T HN 0.063 nan 8.240 nan 0.000 0.455 254 V N 1.570 121.348 119.914 -0.227 0.000 2.407 254 V HA -0.165 3.965 4.120 0.017 0.000 0.248 254 V C 2.432 178.432 176.094 -0.157 0.000 1.055 254 V CA 1.565 63.720 62.300 -0.241 0.000 1.049 254 V CB -0.574 31.057 31.823 -0.320 0.000 0.662 254 V HN 0.494 nan 8.190 nan 0.000 0.455 255 M N 0.173 119.723 119.600 -0.083 0.000 2.099 255 M HA -0.137 4.353 4.480 0.017 0.000 0.262 255 M C 2.286 178.569 176.300 -0.028 0.000 1.067 255 M CA 2.077 57.366 55.300 -0.019 0.000 1.124 255 M CB -0.560 32.040 32.600 -0.000 0.000 1.353 255 M HN 0.445 nan 8.290 nan 0.000 0.410 256 V N -1.793 118.095 119.914 -0.044 0.000 2.594 256 V HA -0.169 3.962 4.120 0.017 0.000 0.253 256 V C 1.469 177.545 176.094 -0.030 0.000 1.069 256 V CA 1.742 64.027 62.300 -0.025 0.000 1.082 256 V CB -1.041 30.769 31.823 -0.022 0.000 0.680 256 V HN 0.469 nan 8.190 nan 0.000 0.469 257 N N 0.732 119.399 118.700 -0.056 0.000 2.398 257 N HA 0.102 4.852 4.740 0.017 0.000 0.188 257 N C 1.309 176.793 175.510 -0.042 0.000 1.122 257 N CA 0.433 53.451 53.050 -0.054 0.000 0.866 257 N CB 0.110 38.549 38.487 -0.079 0.000 0.970 257 N HN 0.593 nan 8.380 nan 0.000 0.462 258 R N -0.457 120.024 120.500 -0.031 0.000 2.546 258 R HA 0.166 4.516 4.340 0.017 0.000 0.320 258 R C 0.604 176.910 176.300 0.010 0.000 1.021 258 R CA 0.033 56.129 56.100 -0.006 0.000 1.088 258 R CB 0.657 30.959 30.300 0.004 0.000 1.278 258 R HN 0.039 nan 8.270 nan 0.000 0.557 259 G N 1.256 110.059 108.800 0.005 0.000 2.147 259 G HA2 -0.339 3.632 3.960 0.017 0.000 0.244 259 G HA3 -0.339 3.632 3.960 0.017 0.000 0.244 259 G C 0.883 175.796 174.900 0.023 0.000 1.005 259 G CA 0.713 45.821 45.100 0.013 0.000 0.713 259 G HN 0.460 nan 8.290 nan 0.000 0.515 260 S N -0.394 115.320 115.700 0.024 0.000 2.406 260 S HA 0.416 4.896 4.470 0.017 0.000 0.228 260 S C 2.083 176.706 174.600 0.037 0.000 1.020 260 S CA 1.408 59.629 58.200 0.035 0.000 0.965 260 S CB -0.031 63.191 63.200 0.036 0.000 0.798 260 S HN 2.579 nan 8.310 nan 0.000 0.488 261 G N 1.635 110.452 108.800 0.029 0.000 2.725 261 G HA2 -0.189 3.782 3.960 0.017 0.000 0.220 261 G HA3 -0.189 3.782 3.960 0.017 0.000 0.220 261 G C -0.552 174.372 174.900 0.040 0.000 1.357 261 G CA -0.418 44.702 45.100 0.033 0.000 0.866 261 G HN 1.047 nan 8.290 nan 0.000 0.548 262 Q N 0.548 120.376 119.800 0.047 0.000 2.310 262 Q HA 0.288 4.638 4.340 0.017 0.000 0.315 262 Q C 0.632 176.674 176.000 0.070 0.000 1.081 262 Q CA 0.925 56.763 55.803 0.058 0.000 0.981 262 Q CB 0.122 28.894 28.738 0.058 0.000 1.184 262 Q HN 1.043 nan 8.270 nan 0.000 0.389 263 N N 1.455 120.202 118.700 0.079 0.000 3.243 263 N HA 0.124 4.874 4.740 0.017 0.000 0.280 263 N C -1.127 174.454 175.510 0.119 0.000 1.545 263 N CA -0.365 52.740 53.050 0.092 0.000 0.854 263 N CB 0.845 39.366 38.487 0.057 0.000 1.612 263 N HN 0.630 nan 8.380 nan 0.000 0.577 264 D N -3.018 117.464 120.400 0.136 0.000 2.440 264 D HA 0.290 4.940 4.640 0.017 0.000 0.216 264 D C 1.106 177.477 176.300 0.118 0.000 1.150 264 D CA 0.441 54.549 54.000 0.180 0.000 0.832 264 D CB 0.027 40.996 40.800 0.282 0.000 0.992 264 D HN 0.999 nan 8.370 nan 0.000 0.502 265 G N -0.850 107.963 108.800 0.023 0.000 2.259 265 G HA2 -0.282 3.689 3.960 0.017 0.000 0.217 265 G HA3 -0.282 3.689 3.960 0.017 0.000 0.217 265 G C 0.788 175.560 174.900 -0.213 0.000 1.001 265 G CA 0.183 45.225 45.100 -0.097 0.000 0.627 265 G HN 0.356 nan 8.290 nan 0.000 0.501 266 V N -0.547 119.277 119.914 -0.150 0.000 3.245 266 V HA 0.387 4.517 4.120 0.017 0.000 0.246 266 V C 0.522 176.556 176.094 -0.101 0.000 1.487 266 V CA 1.012 63.187 62.300 -0.207 0.000 1.154 266 V CB 1.541 33.077 31.823 -0.479 0.000 0.971 266 V HN 0.368 nan 8.190 nan 0.000 0.443 267 V N 1.672 121.564 119.914 -0.036 0.000 2.588 267 V HA 0.586 4.717 4.120 0.017 0.000 0.304 267 V C 0.114 176.257 176.094 0.083 0.000 1.042 267 V CA -0.511 61.809 62.300 0.033 0.000 0.877 267 V CB 1.900 33.760 31.823 0.062 0.000 0.996 267 V HN 0.449 nan 8.190 nan 0.000 0.425 268 S N 3.587 119.335 115.700 0.080 0.000 2.614 268 S HA 0.288 4.769 4.470 0.017 0.000 0.265 268 S C 1.107 175.773 174.600 0.111 0.000 1.303 268 S CA -0.134 58.119 58.200 0.087 0.000 1.000 268 S CB 1.210 64.454 63.200 0.074 0.000 0.935 268 S HN 0.820 nan 8.310 nan 0.000 0.551 269 K N 0.142 120.607 120.400 0.107 0.000 2.032 269 K HA -0.144 4.186 4.320 0.017 0.000 0.209 269 K C 1.965 178.636 176.600 0.117 0.000 1.048 269 K CA 1.905 58.262 56.287 0.117 0.000 0.927 269 K CB -0.809 31.747 32.500 0.094 0.000 0.712 269 K HN 0.765 nan 8.250 nan 0.000 0.441 270 c N 0.474 119.132 118.600 0.098 0.000 2.413 270 c HA -0.056 4.524 4.570 0.017 0.000 0.277 270 c C 3.039 177.199 174.090 0.118 0.000 1.265 270 c CA 1.245 57.632 56.329 0.096 0.000 1.752 270 c CB -0.871 41.685 42.510 0.077 0.000 1.998 270 c HN 0.660 nan 8.230 nan 0.000 0.489 271 S N 0.247 116.021 115.700 0.123 0.000 2.428 271 S HA 0.033 4.513 4.470 0.017 0.000 0.230 271 S C 1.854 176.580 174.600 0.209 0.000 1.014 271 S CA 1.153 59.440 58.200 0.145 0.000 0.957 271 S CB -0.172 63.093 63.200 0.109 0.000 0.784 271 S HN 0.614 nan 8.310 nan 0.000 0.499 272 A N 0.860 123.803 122.820 0.204 0.000 2.169 272 A HA 0.373 4.704 4.320 0.017 0.000 0.212 272 A C 0.701 178.468 177.584 0.306 0.000 1.153 272 A CA -0.099 52.098 52.037 0.267 0.000 0.756 272 A CB -0.348 18.782 19.000 0.217 0.000 0.813 272 A HN 0.519 nan 8.150 nan 0.000 0.471 273 L N 0.345 121.701 121.223 0.221 0.000 2.513 273 L HA 0.229 4.580 4.340 0.017 0.000 0.272 273 L C -0.308 176.641 176.870 0.132 0.000 1.187 273 L CA 0.347 55.288 54.840 0.169 0.000 0.895 273 L CB -0.175 41.954 42.059 0.116 0.000 1.147 273 L HN 0.467 nan 8.230 nan 0.000 0.483 274 Y N 2.893 123.162 120.300 -0.052 0.000 2.474 274 Y HA 0.480 5.040 4.550 0.018 0.000 0.326 274 Y C 0.428 176.305 175.900 -0.038 0.000 1.160 274 Y CA 0.039 58.035 58.100 -0.174 0.000 1.056 274 Y CB 1.200 39.398 38.460 -0.437 0.000 1.330 274 Y HN 0.755 nan 8.280 nan 0.000 0.447 275 G N 4.025 112.410 108.800 -0.690 0.000 2.602 275 G HA2 -0.367 3.603 3.960 0.017 0.000 0.306 275 G HA3 -0.367 3.603 3.960 0.017 0.000 0.306 275 G C -0.252 174.527 174.900 -0.201 0.000 1.301 275 G CA 0.465 45.236 45.100 -0.548 0.000 0.974 275 G HN 0.962 nan 8.290 nan 0.000 0.547 276 Q N -0.066 119.649 119.800 -0.142 0.000 2.307 276 Q HA 0.434 4.784 4.340 0.017 0.000 0.261 276 Q C 0.072 176.172 176.000 0.166 0.000 1.051 276 Q CA -0.487 55.324 55.803 0.013 0.000 0.911 276 Q CB 0.535 29.287 28.738 0.024 0.000 1.227 276 Q HN 0.486 nan 8.270 nan 0.000 0.418 277 V N 7.564 127.562 119.914 0.140 0.000 2.352 277 V HA -0.035 4.096 4.120 0.017 0.000 0.253 277 V C 1.342 177.561 176.094 0.208 0.000 1.083 277 V CA 0.235 62.651 62.300 0.194 0.000 0.993 277 V CB 0.054 31.959 31.823 0.137 0.000 1.111 277 V HN 0.922 nan 8.190 nan 0.000 0.490 278 L N 2.760 124.167 121.223 0.306 0.000 2.083 278 L HA -0.002 4.348 4.340 0.017 0.000 0.209 278 L C 1.139 178.078 176.870 0.113 0.000 1.083 278 L CA 1.479 56.466 54.840 0.244 0.000 0.752 278 L CB -0.036 42.219 42.059 0.326 0.000 0.899 278 L HN 0.718 nan 8.230 nan 0.000 0.433 279 S N -2.214 113.576 115.700 0.149 0.000 2.586 279 S HA 0.312 4.792 4.470 0.017 0.000 0.277 279 S C -0.070 174.552 174.600 0.036 0.000 1.131 279 S CA -0.086 58.074 58.200 -0.068 0.000 0.848 279 S CB 1.401 64.288 63.200 -0.522 0.000 1.091 279 S HN 0.165 nan 8.310 nan 0.000 0.453 280 T N -0.524 113.989 114.554 -0.068 0.000 3.332 280 T HA 0.323 4.683 4.350 0.017 0.000 0.304 280 T C 0.663 175.321 174.700 -0.070 0.000 0.971 280 T CA 0.184 62.302 62.100 0.029 0.000 0.954 280 T CB 0.051 68.960 68.868 0.068 0.000 1.175 280 T HN 0.299 nan 8.240 nan 0.000 0.519 281 S N 0.402 115.942 115.700 -0.268 0.000 2.517 281 S HA 0.282 4.762 4.470 0.017 0.000 0.214 281 S C -0.132 174.276 174.600 -0.320 0.000 0.991 281 S CA -0.508 57.530 58.200 -0.269 0.000 0.906 281 S CB -0.306 62.719 63.200 -0.291 0.000 0.789 281 S HN 0.585 nan 8.310 nan 0.000 0.513 282 Y N 3.246 123.352 120.300 -0.324 0.000 2.805 282 Y HA 0.023 4.582 4.550 0.015 0.000 0.331 282 Y C 0.991 176.627 175.900 -0.440 0.000 1.241 282 Y CA -0.248 57.443 58.100 -0.683 0.000 1.546 282 Y CB -0.112 37.554 38.460 -1.323 0.000 1.248 282 Y HN -0.021 nan 8.280 nan 0.000 0.559 283 K N 4.530 124.791 120.400 -0.232 0.000 2.480 283 K HA 0.048 4.378 4.320 0.017 0.000 0.241 283 K C -1.110 175.592 176.600 0.170 0.000 1.261 283 K CA -0.101 56.176 56.287 -0.017 0.000 1.193 283 K CB -0.062 32.440 32.500 0.004 0.000 1.598 283 K HN 0.445 nan 8.250 nan 0.000 0.278 284 W N 1.488 122.872 121.300 0.141 0.000 2.761 284 W HA 0.188 4.858 4.660 0.017 0.000 0.340 284 W C 0.314 176.897 176.519 0.107 0.000 1.072 284 W CA -1.773 55.636 57.345 0.107 0.000 1.215 284 W CB 0.679 30.205 29.460 0.111 0.000 1.420 284 W HN 0.311 nan 8.180 nan 0.000 0.519 285 N N -0.613 118.265 118.700 0.298 0.000 2.447 285 N HA 0.097 4.848 4.740 0.017 0.000 0.271 285 N C 0.837 176.469 175.510 0.203 0.000 1.226 285 N CA -0.186 52.990 53.050 0.210 0.000 0.980 285 N CB 0.309 38.877 38.487 0.135 0.000 1.206 285 N HN 0.451 nan 8.380 nan 0.000 0.558 286 H N -0.714 118.413 119.070 0.095 0.000 2.390 286 H HA 0.031 4.597 4.556 0.018 0.000 0.298 286 H C 1.250 176.613 175.328 0.058 0.000 1.106 286 H CA 1.914 58.026 56.048 0.107 0.000 1.297 286 H CB -0.001 29.798 29.762 0.062 0.000 1.375 286 H HN 0.507 nan 8.280 nan 0.000 0.509 287 L N -0.476 120.719 121.223 -0.046 0.000 2.375 287 L HA -0.048 4.302 4.340 0.017 0.000 0.215 287 L C 1.624 178.291 176.870 -0.339 0.000 1.108 287 L CA 0.489 55.193 54.840 -0.227 0.000 0.830 287 L CB -0.109 41.855 42.059 -0.157 0.000 0.959 287 L HN 0.263 nan 8.230 nan 0.000 0.457 288 D N 0.718 120.948 120.400 -0.283 0.000 2.218 288 D HA -0.183 4.467 4.640 0.017 0.000 0.204 288 D C 1.863 177.695 176.300 -0.780 0.000 0.976 288 D CA 1.020 54.748 54.000 -0.454 0.000 0.853 288 D CB 0.050 40.619 40.800 -0.385 0.000 0.939 288 D HN 0.404 nan 8.370 nan 0.000 0.481 289 E N 0.317 120.128 120.200 -0.648 0.000 2.209 289 E HA -0.140 4.220 4.350 0.017 0.000 0.196 289 E C 1.653 177.879 176.600 -0.624 0.000 0.993 289 E CA 0.688 56.703 56.400 -0.642 0.000 0.819 289 E CB -0.068 29.503 29.700 -0.215 0.000 0.745 289 E HN 0.502 nan 8.360 nan 0.000 0.477 290 I N -2.361 117.785 120.570 -0.706 0.000 3.816 290 I HA 0.314 4.495 4.170 0.017 0.000 0.334 290 I C -0.055 175.834 176.117 -0.379 0.000 1.551 290 I CA -0.565 60.356 61.300 -0.631 0.000 1.153 290 I CB 0.088 37.429 38.000 -1.100 0.000 1.197 290 I HN -0.130 nan 8.210 nan 0.000 0.439 291 N N 2.431 120.915 118.700 -0.359 0.000 2.725 291 N HA -0.202 4.548 4.740 0.017 0.000 0.251 291 N C -0.652 174.746 175.510 -0.187 0.000 1.031 291 N CA 0.957 53.882 53.050 -0.210 0.000 0.720 291 N CB -0.419 38.049 38.487 -0.032 0.000 0.930 291 N HN 0.667 nan 8.380 nan 0.000 0.543 292 Q N -0.158 119.465 119.800 -0.295 0.000 2.399 292 Q HA 0.491 4.841 4.340 0.017 0.000 0.276 292 Q C -0.032 175.812 176.000 -0.260 0.000 1.098 292 Q CA -0.785 54.830 55.803 -0.314 0.000 0.827 292 Q CB 1.453 29.988 28.738 -0.340 0.000 1.386 292 Q HN 0.302 nan 8.270 nan 0.000 0.443 293 L N 2.185 123.260 121.223 -0.246 0.000 2.292 293 L HA 0.226 4.576 4.340 0.017 0.000 0.284 293 L C 0.318 176.935 176.870 -0.422 0.000 1.065 293 L CA -0.561 54.091 54.840 -0.313 0.000 0.806 293 L CB 0.492 42.411 42.059 -0.233 0.000 1.175 293 L HN 0.497 nan 8.230 nan 0.000 0.431 294 L N 4.166 124.920 121.223 -0.781 0.000 3.717 294 L HA -0.236 4.114 4.340 0.017 0.000 0.414 294 L C 1.239 177.738 176.870 -0.618 0.000 1.228 294 L CA 1.159 55.312 54.840 -1.144 0.000 0.918 294 L CB -2.608 39.139 42.059 -0.519 0.000 1.865 294 L HN 1.169 nan 8.230 nan 0.000 0.922 295 G N -1.588 106.961 108.800 -0.418 0.000 2.153 295 G HA2 -0.294 3.676 3.960 0.017 0.000 0.252 295 G HA3 -0.294 3.676 3.960 0.017 0.000 0.252 295 G C 0.340 175.192 174.900 -0.080 0.000 0.994 295 G CA 0.325 45.391 45.100 -0.058 0.000 0.698 295 G HN 0.428 nan 8.290 nan 0.000 0.521 296 V N 1.401 121.235 119.914 -0.134 0.000 2.465 296 V HA 0.758 4.889 4.120 0.017 0.000 0.279 296 V C 0.680 176.725 176.094 -0.082 0.000 1.045 296 V CA 0.229 62.475 62.300 -0.089 0.000 0.938 296 V CB 1.220 32.987 31.823 -0.093 0.000 0.986 296 V HN 0.783 nan 8.190 nan 0.000 0.467 297 R N 3.037 123.513 120.500 -0.041 0.000 2.739 297 R HA 0.732 5.082 4.340 0.017 0.000 0.271 297 R C 0.035 176.348 176.300 0.020 0.000 1.010 297 R CA -0.757 55.335 56.100 -0.013 0.000 0.897 297 R CB 1.404 31.701 30.300 -0.005 0.000 1.236 297 R HN 0.724 nan 8.270 nan 0.000 0.466 298 G N -0.012 108.814 108.800 0.044 0.000 2.630 298 G HA2 0.276 4.246 3.960 0.017 0.000 0.236 298 G HA3 0.276 4.246 3.960 0.017 0.000 0.236 298 G C 0.957 175.887 174.900 0.050 0.000 1.248 298 G CA -0.166 44.958 45.100 0.039 0.000 0.844 298 G HN 0.798 nan 8.290 nan 0.000 0.588 299 A N 1.009 123.847 122.820 0.030 0.000 2.024 299 A HA -0.109 4.221 4.320 0.017 0.000 0.220 299 A C 2.004 179.613 177.584 0.042 0.000 1.164 299 A CA 1.553 53.608 52.037 0.030 0.000 0.643 299 A CB -0.169 18.839 19.000 0.014 0.000 0.806 299 A HN 0.575 nan 8.150 nan 0.000 0.451 300 N N -0.175 118.553 118.700 0.047 0.000 2.280 300 N HA 0.228 4.979 4.740 0.017 0.000 0.192 300 N C 0.292 175.849 175.510 0.079 0.000 1.109 300 N CA 0.712 53.790 53.050 0.047 0.000 0.855 300 N CB 0.052 38.555 38.487 0.027 0.000 0.974 300 N HN 0.433 nan 8.380 nan 0.000 0.482 301 A N 0.940 123.845 122.820 0.141 0.000 2.363 301 A HA 0.315 4.645 4.320 0.017 0.000 0.270 301 A C 0.268 178.038 177.584 0.310 0.000 1.121 301 A CA -0.359 51.844 52.037 0.276 0.000 0.800 301 A CB 0.575 19.821 19.000 0.409 0.000 1.052 301 A HN 0.063 nan 8.150 nan 0.000 0.493 302 E N 0.851 121.251 120.200 0.332 0.000 2.409 302 E HA 0.174 4.534 4.350 0.017 0.000 0.257 302 E C -0.226 176.686 176.600 0.518 0.000 1.150 302 E CA -0.053 56.531 56.400 0.306 0.000 0.942 302 E CB 0.490 30.251 29.700 0.103 0.000 0.979 302 E HN 0.590 nan 8.360 nan 0.000 0.447 303 D N 2.203 122.776 120.400 0.288 0.000 2.346 303 D HA 0.020 4.670 4.640 0.017 0.000 0.260 303 D C -1.644 174.768 176.300 0.188 0.000 1.252 303 D CA -1.996 52.115 54.000 0.184 0.000 0.895 303 D CB 0.870 41.732 40.800 0.102 0.000 1.097 303 D HN 0.122 nan 8.370 nan 0.000 0.489 304 P HA -0.139 nan 4.420 nan 0.000 0.219 304 P C 1.555 178.827 177.300 -0.046 0.000 1.150 304 P CA 0.397 63.349 63.100 -0.246 0.000 0.814 304 P CB 0.473 31.781 31.700 -0.654 0.000 0.787 305 V N 1.162 121.072 119.914 -0.006 0.000 2.295 305 V HA -0.213 3.917 4.120 0.017 0.000 0.246 305 V C 2.916 179.051 176.094 0.069 0.000 1.049 305 V CA 2.274 64.599 62.300 0.043 0.000 1.024 305 V CB -1.745 30.098 31.823 0.034 0.000 0.648 305 V HN 0.104 nan 8.190 nan 0.000 0.447 306 A N -0.228 122.630 122.820 0.063 0.000 1.902 306 A HA -0.150 4.180 4.320 0.017 0.000 0.217 306 A C 2.398 180.030 177.584 0.080 0.000 1.181 306 A CA 2.018 54.098 52.037 0.071 0.000 0.623 306 A CB -0.680 18.354 19.000 0.057 0.000 0.818 306 A HN 0.330 nan 8.150 nan 0.000 0.443 307 V N 0.236 120.182 119.914 0.052 0.000 2.295 307 V HA -0.275 3.855 4.120 0.017 0.000 0.246 307 V C 2.417 178.504 176.094 -0.012 0.000 1.049 307 V CA 2.099 64.370 62.300 -0.048 0.000 1.024 307 V CB -0.647 31.070 31.823 -0.177 0.000 0.648 307 V HN 0.580 nan 8.190 nan 0.000 0.447 308 I N -0.480 120.164 120.570 0.123 0.000 2.315 308 I HA -0.227 3.953 4.170 0.017 0.000 0.248 308 I C 2.740 178.992 176.117 0.224 0.000 1.117 308 I CA 1.543 63.008 61.300 0.275 0.000 1.404 308 I CB -0.429 37.749 38.000 0.296 0.000 1.071 308 I HN 0.235 nan 8.210 nan 0.000 0.419 309 R N 0.686 121.289 120.500 0.173 0.000 2.073 309 R HA -0.161 4.190 4.340 0.017 0.000 0.234 309 R C 2.230 178.658 176.300 0.214 0.000 1.134 309 R CA 2.093 58.308 56.100 0.191 0.000 0.952 309 R CB -0.313 30.110 30.300 0.205 0.000 0.850 309 R HN 0.227 nan 8.270 nan 0.000 0.433 310 T N 0.116 114.805 114.554 0.227 0.000 2.833 310 T HA -0.174 4.186 4.350 0.017 0.000 0.269 310 T C 1.561 176.294 174.700 0.055 0.000 1.054 310 T CA 1.337 63.550 62.100 0.189 0.000 1.135 310 T CB -0.387 68.578 68.868 0.162 0.000 0.869 310 T HN 0.450 nan 8.240 nan 0.000 0.466 311 H N 0.705 119.773 119.070 -0.002 0.000 2.389 311 H HA 0.064 4.629 4.556 0.016 0.000 0.299 311 H C 2.420 177.719 175.328 -0.050 0.000 1.081 311 H CA 1.192 57.232 56.048 -0.014 0.000 1.345 311 H CB -0.047 29.805 29.762 0.150 0.000 1.393 311 H HN 0.365 nan 8.280 nan 0.000 0.520 312 A N 1.077 123.859 122.820 -0.062 0.000 1.940 312 A HA -0.251 4.079 4.320 0.017 0.000 0.219 312 A C 2.242 179.675 177.584 -0.252 0.000 1.176 312 A CA 1.867 53.818 52.037 -0.143 0.000 0.631 312 A CB -0.732 18.242 19.000 -0.043 0.000 0.814 312 A HN 0.582 nan 8.150 nan 0.000 0.446 313 N N -0.424 118.072 118.700 -0.341 0.000 2.188 313 N HA -0.178 4.572 4.740 0.017 0.000 0.184 313 N C 1.889 177.210 175.510 -0.314 0.000 1.018 313 N CA 1.576 54.330 53.050 -0.494 0.000 0.858 313 N CB -0.295 37.599 38.487 -0.988 0.000 0.989 313 N HN 0.521 nan 8.380 nan 0.000 0.426 314 R N 0.198 120.534 120.500 -0.274 0.000 2.091 314 R HA -0.072 4.278 4.340 0.017 0.000 0.238 314 R C 1.963 178.121 176.300 -0.237 0.000 1.136 314 R CA 1.266 57.234 56.100 -0.221 0.000 0.959 314 R CB -0.327 29.836 30.300 -0.228 0.000 0.856 314 R HN 0.297 nan 8.270 nan 0.000 0.437 315 L N 0.838 121.846 121.223 -0.358 0.000 2.046 315 L HA -0.179 4.171 4.340 0.017 0.000 0.208 315 L C 2.781 179.588 176.870 -0.106 0.000 1.077 315 L CA 1.662 56.369 54.840 -0.222 0.000 0.747 315 L CB -0.539 41.373 42.059 -0.246 0.000 0.896 315 L HN 0.291 nan 8.230 nan 0.000 0.432 316 K N 0.934 121.248 120.400 -0.143 0.000 2.009 316 K HA -0.197 4.133 4.320 0.017 0.000 0.210 316 K C 2.123 178.675 176.600 -0.080 0.000 1.049 316 K CA 1.513 57.732 56.287 -0.113 0.000 0.929 316 K CB -0.170 32.239 32.500 -0.152 0.000 0.714 316 K HN 0.229 nan 8.250 nan 0.000 0.440 317 L N 0.430 121.601 121.223 -0.086 0.000 2.191 317 L HA -0.126 4.225 4.340 0.017 0.000 0.212 317 L C 2.472 179.337 176.870 -0.008 0.000 1.103 317 L CA 0.989 55.801 54.840 -0.046 0.000 0.769 317 L CB -0.465 41.567 42.059 -0.044 0.000 0.908 317 L HN 0.325 nan 8.230 nan 0.000 0.438 318 A N -0.494 122.331 122.820 0.008 0.000 2.167 318 A HA 0.228 4.558 4.320 0.017 0.000 0.214 318 A C 1.819 179.437 177.584 0.057 0.000 1.151 318 A CA 0.969 53.043 52.037 0.061 0.000 0.735 318 A CB -0.275 18.805 19.000 0.133 0.000 0.802 318 A HN 0.529 nan 8.150 nan 0.000 0.467 319 G N -1.712 107.104 108.800 0.027 0.000 2.163 319 G HA2 -0.101 3.869 3.960 0.017 0.000 0.213 319 G HA3 -0.101 3.869 3.960 0.017 0.000 0.213 319 G C 0.365 175.292 174.900 0.045 0.000 0.991 319 G CA 0.559 45.673 45.100 0.024 0.000 0.653 319 G HN 1.658 nan 8.290 nan 0.000 0.518 320 V N 0.000 119.958 119.914 0.074 0.000 2.409 320 V HA 0.000 4.130 4.120 0.017 0.000 0.244 320 V CA 0.000 62.402 62.300 0.170 0.000 1.235 320 V CB 0.000 31.976 31.823 0.255 0.000 1.184 320 V HN 0.000 nan 8.190 nan 0.000 0.556