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 1vqo_1_H DATA FIRST_RESID 1 DATA SEQUENCE KPASMYRDID KPAYTRREYI TGIPGSKIAQ HKMGRKQKDA DDYPVQISLI DATA SEQUENCE VEETVQLRHG SLEASRLSAN RHLIKELGEE GDYKMTLRKF PHQVLRENKX DATA SEQUENCE XXXXXXXXXX DGMRAAFGKI VGTAARVQAG EQLFTAYCNV EDAEHVKEAF DATA SEQUENCE RRAYNKITPS CRIDSSPAGN A 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.646 176.600 0.077 0.000 0.988 1 K CA 0.000 56.335 56.287 0.080 0.000 0.838 1 K CB 0.000 32.593 32.500 0.156 0.000 1.064 2 P HA 0.300 nan 4.420 nan 0.000 0.275 2 P C 0.491 177.827 177.300 0.060 0.000 1.228 2 P CA -0.460 62.660 63.100 0.034 0.000 0.786 2 P CB 0.817 32.518 31.700 0.001 0.000 0.927 3 A N 1.683 124.540 122.820 0.062 0.000 2.066 3 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 3 A C 2.054 179.664 177.584 0.044 0.000 1.157 3 A CA 1.471 53.564 52.037 0.093 0.000 0.670 3 A CB -1.377 17.663 19.000 0.067 0.000 0.804 3 A HN 0.634 nan 8.150 nan 0.000 0.453 4 S N -0.151 115.547 115.700 -0.003 0.000 2.440 4 S HA -0.242 4.228 4.470 -0.000 0.000 0.240 4 S C 1.800 176.340 174.600 -0.100 0.000 1.014 4 S CA 1.831 60.009 58.200 -0.036 0.000 0.980 4 S CB -0.670 62.506 63.200 -0.039 0.000 0.775 4 S HN 0.562 nan 8.310 nan 0.000 0.499 5 M N -0.621 118.871 119.600 -0.181 0.000 2.319 5 M HA 0.102 4.582 4.480 -0.000 0.000 0.265 5 M C 0.976 176.893 176.300 -0.639 0.000 1.068 5 M CA 1.308 56.327 55.300 -0.469 0.000 1.118 5 M CB -0.109 32.068 32.600 -0.706 0.000 1.395 5 M HN 0.429 nan 8.290 nan 0.000 0.435 6 Y N -1.586 118.714 120.300 -0.000 0.000 2.540 6 Y HA 0.193 4.743 4.550 -0.000 0.000 0.257 6 Y C 2.013 177.918 175.900 0.009 0.000 1.090 6 Y CA -0.561 57.543 58.100 0.006 0.000 1.242 6 Y CB 0.011 38.480 38.460 0.016 0.000 1.325 6 Y HN 0.096 nan 8.280 nan 0.000 0.544 7 R N 0.573 121.147 120.500 0.123 0.000 2.159 7 R HA -0.070 4.270 4.340 -0.000 0.000 0.237 7 R C -0.692 175.642 176.300 0.057 0.000 1.131 7 R CA 1.280 57.428 56.100 0.080 0.000 0.982 7 R CB -0.522 29.807 30.300 0.048 0.000 0.868 7 R HN 0.107 nan 8.270 nan 0.000 0.453 8 D N 1.218 121.644 120.400 0.043 0.000 2.253 8 D HA 0.235 4.875 4.640 -0.000 0.000 0.249 8 D C 0.055 176.381 176.300 0.043 0.000 1.049 8 D CA -0.439 53.579 54.000 0.031 0.000 0.929 8 D CB 1.474 42.280 40.800 0.010 0.000 1.176 8 D HN 0.087 nan 8.370 nan 0.000 0.437 9 I N 1.746 122.338 120.570 0.036 0.000 2.243 9 I HA 0.023 4.193 4.170 -0.000 0.000 0.289 9 I C 0.070 176.205 176.117 0.030 0.000 1.140 9 I CA -0.174 61.150 61.300 0.041 0.000 1.289 9 I CB -0.227 37.796 38.000 0.038 0.000 1.498 9 I HN 0.218 nan 8.210 nan 0.000 0.561 10 D N 2.540 122.956 120.400 0.026 0.000 2.538 10 D HA 0.220 4.860 4.640 -0.000 0.000 0.231 10 D C 0.007 176.314 176.300 0.012 0.000 1.229 10 D CA -0.301 53.706 54.000 0.013 0.000 0.828 10 D CB 0.415 41.215 40.800 -0.001 0.000 1.035 10 D HN 0.209 nan 8.370 nan 0.000 0.495 11 K N 0.057 120.472 120.400 0.025 0.000 2.536 11 K HA 0.488 4.808 4.320 -0.000 0.000 0.269 11 K C -2.790 173.834 176.600 0.040 0.000 0.965 11 K CA -1.910 54.389 56.287 0.021 0.000 0.860 11 K CB 1.681 34.187 32.500 0.010 0.000 1.423 11 K HN -0.160 nan 8.250 nan 0.000 0.438 12 P HA 0.018 nan 4.420 nan 0.000 0.270 12 P C -1.161 176.202 177.300 0.105 0.000 1.227 12 P CA -0.309 62.829 63.100 0.064 0.000 0.788 12 P CB 0.374 32.112 31.700 0.062 0.000 0.926 13 A N 1.604 124.492 122.820 0.113 0.000 2.450 13 A HA 0.190 4.510 4.320 -0.000 0.000 0.255 13 A C -0.918 176.804 177.584 0.230 0.000 1.096 13 A CA 0.209 52.330 52.037 0.141 0.000 0.778 13 A CB -0.725 18.334 19.000 0.098 0.000 1.031 13 A HN 0.539 nan 8.150 nan 0.000 0.494 14 Y N 3.267 123.609 120.300 0.071 0.000 2.787 14 Y HA 0.372 4.922 4.550 -0.000 0.000 0.352 14 Y C 1.114 177.065 175.900 0.085 0.000 1.027 14 Y CA -0.209 57.943 58.100 0.086 0.000 1.219 14 Y CB 1.020 39.534 38.460 0.090 0.000 1.110 14 Y HN 0.747 nan 8.280 nan 0.000 0.614 15 T N -1.093 113.450 114.554 -0.018 0.000 2.954 15 T HA 0.233 4.583 4.350 -0.000 0.000 0.252 15 T C 0.507 175.148 174.700 -0.099 0.000 0.983 15 T CA -0.276 61.788 62.100 -0.060 0.000 0.941 15 T CB 0.061 68.934 68.868 0.008 0.000 1.141 15 T HN 0.188 nan 8.240 nan 0.000 0.500 16 R N 2.981 123.447 120.500 -0.057 0.000 2.586 16 R HA 0.181 4.521 4.340 -0.000 0.000 0.346 16 R C 0.995 177.251 176.300 -0.074 0.000 1.044 16 R CA -0.044 56.057 56.100 0.001 0.000 1.004 16 R CB -0.466 29.973 30.300 0.231 0.000 0.968 16 R HN 0.527 nan 8.270 nan 0.000 0.438 17 R N 1.848 122.280 120.500 -0.112 0.000 2.285 17 R HA -0.093 4.247 4.340 -0.000 0.000 0.213 17 R C 1.217 177.413 176.300 -0.173 0.000 1.068 17 R CA 0.786 56.810 56.100 -0.126 0.000 1.004 17 R CB 0.282 30.523 30.300 -0.099 0.000 0.873 17 R HN 0.581 nan 8.270 nan 0.000 0.467 18 E N -0.149 119.870 120.200 -0.301 0.000 2.435 18 E HA -0.149 4.201 4.350 -0.000 0.000 0.195 18 E C 0.438 176.679 176.600 -0.599 0.000 1.029 18 E CA 0.960 57.061 56.400 -0.498 0.000 0.865 18 E CB -0.017 29.252 29.700 -0.718 0.000 0.833 18 E HN 0.512 nan 8.360 nan 0.000 0.510 19 Y N 0.359 120.635 120.300 -0.040 0.000 2.641 19 Y HA 0.441 4.991 4.550 -0.000 0.000 0.248 19 Y C 0.528 176.418 175.900 -0.017 0.000 1.170 19 Y CA -0.456 57.633 58.100 -0.019 0.000 1.201 19 Y CB 0.885 39.344 38.460 -0.001 0.000 1.232 19 Y HN -0.151 nan 8.280 nan 0.000 0.537 20 I N 0.860 121.448 120.570 0.030 0.000 2.534 20 I HA 0.372 4.542 4.170 -0.000 0.000 0.288 20 I C -0.467 175.646 176.117 -0.007 0.000 1.077 20 I CA -0.755 60.548 61.300 0.005 0.000 1.051 20 I CB 2.345 40.247 38.000 -0.164 0.000 1.234 20 I HN -0.034 nan 8.210 nan 0.000 0.425 21 T N 0.459 115.032 114.554 0.032 0.000 2.916 21 T HA 0.709 5.059 4.350 -0.000 0.000 0.292 21 T C 0.644 175.362 174.700 0.029 0.000 1.064 21 T CA -0.109 62.001 62.100 0.017 0.000 1.011 21 T CB 1.895 70.775 68.868 0.020 0.000 1.152 21 T HN 1.149 nan 8.240 nan 0.000 0.510 22 G N 0.911 109.720 108.800 0.015 0.000 2.136 22 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.242 22 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.242 22 G C 0.064 174.970 174.900 0.010 0.000 0.989 22 G CA -0.032 45.079 45.100 0.019 0.000 0.682 22 G HN 1.010 nan 8.290 nan 0.000 0.522 23 I N 1.868 122.433 120.570 -0.009 0.000 2.581 23 I HA 0.186 4.356 4.170 -0.000 0.000 0.285 23 I C -1.190 174.902 176.117 -0.042 0.000 1.129 23 I CA -1.551 59.731 61.300 -0.029 0.000 1.397 23 I CB 0.453 38.423 38.000 -0.049 0.000 1.399 23 I HN -0.046 nan 8.210 nan 0.000 0.537 24 P HA 0.089 nan 4.420 nan 0.000 0.269 24 P C 0.246 177.483 177.300 -0.105 0.000 1.215 24 P CA -0.257 62.811 63.100 -0.053 0.000 0.780 24 P CB 0.496 32.177 31.700 -0.033 0.000 0.898 25 G N 0.903 109.668 108.800 -0.059 0.000 2.527 25 G HA2 0.279 4.239 3.960 -0.000 0.000 0.248 25 G HA3 0.279 4.239 3.960 -0.000 0.000 0.248 25 G C -0.053 174.779 174.900 -0.113 0.000 1.231 25 G CA -0.268 44.795 45.100 -0.061 0.000 0.838 25 G HN 0.510 nan 8.290 nan 0.000 0.570 26 S N -0.337 115.304 115.700 -0.097 0.000 2.564 26 S HA 0.156 4.626 4.470 -0.000 0.000 0.278 26 S C 1.221 175.928 174.600 0.178 0.000 1.333 26 S CA -0.411 57.763 58.200 -0.044 0.000 1.048 26 S CB 0.685 63.890 63.200 0.009 0.000 0.900 26 S HN 0.532 nan 8.310 nan 0.000 0.505 27 K N 3.290 123.941 120.400 0.418 0.000 2.404 27 K HA 0.258 4.578 4.320 -0.000 0.000 0.194 27 K C -0.165 176.495 176.600 0.099 0.000 1.023 27 K CA 0.132 56.535 56.287 0.193 0.000 1.094 27 K CB -0.014 32.543 32.500 0.095 0.000 0.841 27 K HN 0.617 nan 8.250 nan 0.000 0.523 28 I N 1.584 122.216 120.570 0.103 0.000 2.494 28 I HA -0.047 4.123 4.170 -0.000 0.000 0.289 28 I C 1.378 177.525 176.117 0.049 0.000 1.106 28 I CA -0.311 61.005 61.300 0.026 0.000 1.369 28 I CB 1.193 39.178 38.000 -0.025 0.000 1.410 28 I HN 0.139 nan 8.210 nan 0.000 0.523 29 A N 6.156 128.992 122.820 0.027 0.000 1.897 29 A HA -0.024 4.296 4.320 -0.000 0.000 0.215 29 A C 0.794 178.419 177.584 0.069 0.000 1.181 29 A CA 1.199 53.264 52.037 0.047 0.000 0.620 29 A CB 0.040 19.060 19.000 0.033 0.000 0.821 29 A HN 0.800 nan 8.150 nan 0.000 0.443 30 Q N -3.561 116.266 119.800 0.046 0.000 2.435 30 Q HA 0.480 4.820 4.340 -0.000 0.000 0.282 30 Q C -0.917 175.094 176.000 0.019 0.000 1.020 30 Q CA -0.505 55.353 55.803 0.091 0.000 0.820 30 Q CB 1.489 30.275 28.738 0.079 0.000 1.436 30 Q HN 0.464 nan 8.270 nan 0.000 0.395 31 H N -0.415 118.664 119.070 0.015 0.000 2.874 31 H HA 0.292 4.848 4.556 -0.000 0.000 0.264 31 H C -0.663 174.700 175.328 0.059 0.000 1.007 31 H CA 0.290 56.320 56.048 -0.030 0.000 1.207 31 H CB 0.937 30.631 29.762 -0.114 0.000 1.487 31 H HN 0.099 nan 8.280 nan 0.000 0.505 32 K N 1.081 121.591 120.400 0.184 0.000 2.535 32 K HA 0.429 4.749 4.320 -0.000 0.000 0.253 32 K C -1.016 175.652 176.600 0.114 0.000 0.953 32 K CA -0.254 56.124 56.287 0.151 0.000 0.863 32 K CB 2.408 34.990 32.500 0.138 0.000 1.111 32 K HN -0.006 nan 8.250 nan 0.000 0.431 33 M N 0.417 120.090 119.600 0.122 0.000 2.852 33 M HA 0.540 5.020 4.480 -0.000 0.000 0.301 33 M C 0.807 177.114 176.300 0.011 0.000 1.229 33 M CA -0.107 55.252 55.300 0.098 0.000 0.832 33 M CB 1.742 34.442 32.600 0.166 0.000 1.726 33 M HN 0.830 nan 8.290 nan 0.000 0.497 34 G N 0.791 109.517 108.800 -0.123 0.000 2.512 34 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.254 34 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.254 34 G C -0.652 174.059 174.900 -0.315 0.000 1.199 34 G CA -0.494 44.246 45.100 -0.600 0.000 0.941 34 G HN 0.689 nan 8.290 nan 0.000 0.569 35 R N 1.381 121.714 120.500 -0.278 0.000 2.391 35 R HA 0.309 4.649 4.340 -0.000 0.000 0.310 35 R C 1.442 177.716 176.300 -0.044 0.000 1.174 35 R CA 0.244 56.278 56.100 -0.110 0.000 1.118 35 R CB 0.604 30.872 30.300 -0.053 0.000 1.134 35 R HN 0.682 nan 8.270 nan 0.000 0.524 36 K N 1.023 121.407 120.400 -0.027 0.000 2.525 36 K HA -0.086 4.234 4.320 -0.000 0.000 0.192 36 K C 0.736 177.341 176.600 0.007 0.000 1.029 36 K CA 0.838 57.126 56.287 0.002 0.000 1.029 36 K CB 0.362 32.874 32.500 0.020 0.000 0.814 36 K HN 0.433 nan 8.250 nan 0.000 0.503 37 Q N 0.812 120.614 119.800 0.004 0.000 2.403 37 Q HA 0.097 4.437 4.340 -0.000 0.000 0.203 37 Q C 0.011 176.017 176.000 0.010 0.000 0.932 37 Q CA 0.263 56.069 55.803 0.006 0.000 0.945 37 Q CB 0.429 29.167 28.738 0.001 0.000 1.045 37 Q HN 0.218 nan 8.270 nan 0.000 0.511 38 K N 0.662 121.076 120.400 0.024 0.000 2.185 38 K HA 0.179 4.499 4.320 -0.000 0.000 0.240 38 K C -1.038 175.589 176.600 0.045 0.000 0.983 38 K CA -0.675 55.639 56.287 0.045 0.000 0.873 38 K CB 1.262 33.821 32.500 0.097 0.000 1.118 38 K HN -0.161 nan 8.250 nan 0.000 0.441 39 D N 1.081 121.506 120.400 0.042 0.000 2.253 39 D HA 0.169 4.809 4.640 -0.000 0.000 0.249 39 D C 0.460 176.765 176.300 0.009 0.000 1.049 39 D CA -0.170 53.829 54.000 -0.002 0.000 0.929 39 D CB 1.830 42.624 40.800 -0.010 0.000 1.176 39 D HN 0.665 nan 8.370 nan 0.000 0.437 40 A N 1.560 124.252 122.820 -0.214 0.000 2.119 40 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 40 A C 1.357 178.880 177.584 -0.102 0.000 1.153 40 A CA 0.972 52.692 52.037 -0.529 0.000 0.692 40 A CB -0.124 18.076 19.000 -1.334 0.000 0.799 40 A HN 0.488 nan 8.150 nan 0.000 0.458 41 D N 0.777 121.164 120.400 -0.021 0.000 2.178 41 D HA -0.118 4.522 4.640 -0.000 0.000 0.202 41 D C 0.275 176.619 176.300 0.072 0.000 0.974 41 D CA 1.017 55.041 54.000 0.039 0.000 0.841 41 D CB -0.396 40.412 40.800 0.014 0.000 0.953 41 D HN 0.398 nan 8.370 nan 0.000 0.478 42 D N -0.059 120.379 120.400 0.064 0.000 2.358 42 D HA -0.049 4.591 4.640 -0.000 0.000 0.241 42 D C -0.207 175.968 176.300 -0.208 0.000 1.094 42 D CA 0.477 54.432 54.000 -0.075 0.000 0.907 42 D CB -0.122 40.578 40.800 -0.167 0.000 0.893 42 D HN 0.307 nan 8.370 nan 0.000 0.528 43 Y N -0.755 119.567 120.300 0.036 0.000 2.446 43 Y HA 0.273 4.823 4.550 -0.000 0.000 0.345 43 Y C -1.514 174.442 175.900 0.094 0.000 0.984 43 Y CA -2.192 55.959 58.100 0.084 0.000 1.058 43 Y CB 1.686 40.238 38.460 0.152 0.000 1.220 43 Y HN -0.246 nan 8.280 nan 0.000 0.455 44 P HA -0.002 nan 4.420 nan 0.000 0.221 44 P C -0.515 176.881 177.300 0.160 0.000 1.155 44 P CA 0.849 64.037 63.100 0.146 0.000 0.812 44 P CB 0.584 32.343 31.700 0.098 0.000 0.801 45 V N 0.436 120.470 119.914 0.201 0.000 2.513 45 V HA 0.409 4.529 4.120 -0.000 0.000 0.299 45 V C -0.308 175.880 176.094 0.157 0.000 1.035 45 V CA -0.524 61.864 62.300 0.147 0.000 0.889 45 V CB 1.767 33.650 31.823 0.100 0.000 0.988 45 V HN -0.049 nan 8.190 nan 0.000 0.440 46 Q N 4.675 124.530 119.800 0.092 0.000 2.275 46 Q HA 0.655 4.995 4.340 -0.000 0.000 0.266 46 Q C -1.910 174.065 176.000 -0.042 0.000 1.002 46 Q CA -0.436 55.364 55.803 -0.004 0.000 0.761 46 Q CB 1.768 30.564 28.738 0.097 0.000 1.255 46 Q HN 0.768 nan 8.270 nan 0.000 0.446 47 I N 2.195 122.713 120.570 -0.086 0.000 2.465 47 I HA 0.478 4.648 4.170 -0.000 0.000 0.291 47 I C -0.471 175.763 176.117 0.195 0.000 1.014 47 I CA -0.753 60.570 61.300 0.038 0.000 1.093 47 I CB 2.364 40.365 38.000 0.002 0.000 1.267 47 I HN 0.521 nan 8.210 nan 0.000 0.431 48 S N 5.096 120.921 115.700 0.208 0.000 2.600 48 S HA 0.622 5.092 4.470 -0.000 0.000 0.300 48 S C -0.916 173.734 174.600 0.082 0.000 1.087 48 S CA -0.554 57.738 58.200 0.154 0.000 0.965 48 S CB 2.248 65.471 63.200 0.038 0.000 1.089 48 S HN 0.411 nan 8.310 nan 0.000 0.496 49 L N 2.975 124.070 121.223 -0.213 0.000 2.276 49 L HA 0.594 4.934 4.340 -0.000 0.000 0.286 49 L C -1.312 175.500 176.870 -0.097 0.000 1.024 49 L CA -0.132 54.561 54.840 -0.246 0.000 0.826 49 L CB 0.093 41.812 42.059 -0.567 0.000 1.211 49 L HN 0.574 nan 8.230 nan 0.000 0.422 50 I N 5.567 126.113 120.570 -0.040 0.000 2.336 50 I HA 0.267 4.437 4.170 -0.000 0.000 0.292 50 I C -0.148 175.947 176.117 -0.037 0.000 0.991 50 I CA -0.933 60.347 61.300 -0.032 0.000 1.227 50 I CB 1.780 39.772 38.000 -0.015 0.000 1.366 50 I HN 0.233 nan 8.210 nan 0.000 0.466 51 V N 7.061 126.954 119.914 -0.037 0.000 2.521 51 V HA 0.015 4.135 4.120 -0.000 0.000 0.286 51 V C 1.206 177.280 176.094 -0.033 0.000 1.034 51 V CA 0.413 62.693 62.300 -0.034 0.000 1.045 51 V CB 0.944 32.748 31.823 -0.030 0.000 0.974 51 V HN 0.802 nan 8.190 nan 0.000 0.480 52 E N 3.402 123.577 120.200 -0.042 0.000 2.385 52 E HA 0.078 4.427 4.350 -0.000 0.000 0.194 52 E C 0.114 176.697 176.600 -0.027 0.000 1.013 52 E CA 0.348 56.725 56.400 -0.038 0.000 0.866 52 E CB 0.498 30.166 29.700 -0.054 0.000 0.832 52 E HN 0.731 nan 8.360 nan 0.000 0.500 53 E N 0.447 120.633 120.200 -0.023 0.000 2.312 53 E HA 0.261 4.611 4.350 -0.000 0.000 0.267 53 E C -0.962 175.634 176.600 -0.007 0.000 0.894 53 E CA -0.493 55.899 56.400 -0.014 0.000 0.773 53 E CB 2.108 31.799 29.700 -0.014 0.000 1.241 53 E HN -0.173 nan 8.360 nan 0.000 0.432 54 T N 1.563 116.116 114.554 -0.002 0.000 2.851 54 T HA 0.369 4.719 4.350 -0.000 0.000 0.298 54 T C -0.014 174.691 174.700 0.009 0.000 0.977 54 T CA -0.303 61.800 62.100 0.005 0.000 1.126 54 T CB 0.303 69.176 68.868 0.009 0.000 0.916 54 T HN 0.370 nan 8.240 nan 0.000 0.529 55 V N 1.256 121.178 119.914 0.014 0.000 3.258 55 V HA 0.597 4.717 4.120 -0.000 0.000 0.298 55 V C -1.781 174.331 176.094 0.030 0.000 1.489 55 V CA -1.333 60.980 62.300 0.021 0.000 1.062 55 V CB 2.108 33.941 31.823 0.017 0.000 1.116 55 V HN 0.684 nan 8.190 nan 0.000 0.464 56 Q N 0.975 120.801 119.800 0.043 0.000 2.312 56 Q HA 0.749 5.089 4.340 -0.000 0.000 0.263 56 Q C -1.551 174.477 176.000 0.047 0.000 0.995 56 Q CA -0.631 55.204 55.803 0.053 0.000 0.853 56 Q CB 2.703 31.491 28.738 0.083 0.000 1.300 56 Q HN 0.685 nan 8.270 nan 0.000 0.448 57 L N 2.955 124.195 121.223 0.029 0.000 2.342 57 L HA 0.499 4.839 4.340 -0.000 0.000 0.276 57 L C 0.007 176.889 176.870 0.019 0.000 0.997 57 L CA -0.764 54.086 54.840 0.018 0.000 0.838 57 L CB 1.261 43.314 42.059 -0.009 0.000 1.224 57 L HN 0.397 nan 8.230 nan 0.000 0.416 58 R N 2.158 122.670 120.500 0.021 0.000 2.679 58 R HA 0.016 4.356 4.340 -0.000 0.000 0.268 58 R C 1.351 177.656 176.300 0.008 0.000 1.044 58 R CA -0.400 55.713 56.100 0.021 0.000 1.105 58 R CB 0.549 30.831 30.300 -0.029 0.000 0.989 58 R HN 0.661 nan 8.270 nan 0.000 0.447 59 H N 1.997 121.036 119.070 -0.052 0.000 2.460 59 H HA -0.103 4.453 4.556 -0.000 0.000 0.297 59 H C 1.559 176.865 175.328 -0.036 0.000 1.103 59 H CA 1.618 57.638 56.048 -0.048 0.000 1.292 59 H CB -0.397 29.342 29.762 -0.038 0.000 1.376 59 H HN 0.797 nan 8.280 nan 0.000 0.531 60 G N 0.151 108.611 108.800 -0.567 0.000 2.422 60 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.218 60 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.218 60 G C 1.772 176.575 174.900 -0.161 0.000 1.140 60 G CA 0.760 45.625 45.100 -0.390 0.000 0.775 60 G HN 0.493 nan 8.290 nan 0.000 0.545 61 S N 0.254 115.890 115.700 -0.106 0.000 2.388 61 S HA 0.079 4.549 4.470 -0.000 0.000 0.223 61 S C 2.247 176.840 174.600 -0.011 0.000 1.034 61 S CA 0.139 58.315 58.200 -0.040 0.000 0.963 61 S CB -0.081 63.110 63.200 -0.014 0.000 0.827 61 S HN 0.120 nan 8.310 nan 0.000 0.481 62 L N 1.798 123.007 121.223 -0.024 0.000 2.042 62 L HA -0.082 4.258 4.340 -0.000 0.000 0.210 62 L C 2.589 179.471 176.870 0.019 0.000 1.076 62 L CA 1.793 56.624 54.840 -0.015 0.000 0.749 62 L CB -1.535 40.467 42.059 -0.095 0.000 0.893 62 L HN 0.305 nan 8.230 nan 0.000 0.432 63 E N 0.125 120.312 120.200 -0.021 0.000 2.106 63 E HA -0.133 4.217 4.350 -0.000 0.000 0.192 63 E C 2.162 178.759 176.600 -0.005 0.000 0.984 63 E CA 1.440 57.831 56.400 -0.015 0.000 0.806 63 E CB -0.030 29.654 29.700 -0.026 0.000 0.750 63 E HN 0.339 nan 8.360 nan 0.000 0.458 64 A N 0.245 123.056 122.820 -0.014 0.000 1.873 64 A HA -0.152 4.168 4.320 -0.000 0.000 0.215 64 A C 2.417 179.993 177.584 -0.014 0.000 1.186 64 A CA 2.239 54.266 52.037 -0.017 0.000 0.616 64 A CB -0.995 17.991 19.000 -0.024 0.000 0.823 64 A HN 0.429 nan 8.150 nan 0.000 0.442 65 S N -0.247 115.461 115.700 0.013 0.000 2.355 65 S HA -0.190 4.280 4.470 -0.000 0.000 0.222 65 S C 2.119 176.670 174.600 -0.081 0.000 1.031 65 S CA 1.193 59.390 58.200 -0.005 0.000 0.993 65 S CB -0.566 62.691 63.200 0.095 0.000 0.859 65 S HN 0.559 nan 8.310 nan 0.000 0.453 66 R N 0.618 121.145 120.500 0.046 0.000 2.073 66 R HA -0.061 4.279 4.340 -0.000 0.000 0.234 66 R C 2.398 178.661 176.300 -0.063 0.000 1.134 66 R CA 1.575 57.665 56.100 -0.017 0.000 0.952 66 R CB -0.718 29.713 30.300 0.220 0.000 0.850 66 R HN 0.487 nan 8.270 nan 0.000 0.433 67 L N 1.094 122.303 121.223 -0.023 0.000 1.989 67 L HA -0.175 4.165 4.340 -0.000 0.000 0.211 67 L C 2.358 179.205 176.870 -0.039 0.000 1.071 67 L CA 2.541 57.368 54.840 -0.021 0.000 0.749 67 L CB -0.728 41.323 42.059 -0.014 0.000 0.890 67 L HN 0.302 nan 8.230 nan 0.000 0.431 68 S N -1.003 114.664 115.700 -0.055 0.000 2.474 68 S HA -0.020 4.450 4.470 -0.000 0.000 0.235 68 S C 1.859 176.409 174.600 -0.083 0.000 0.997 68 S CA 0.662 58.824 58.200 -0.063 0.000 0.949 68 S CB -0.673 62.482 63.200 -0.074 0.000 0.766 68 S HN 0.524 nan 8.310 nan 0.000 0.517 69 A N 2.692 125.438 122.820 -0.124 0.000 1.862 69 A HA 0.098 4.418 4.320 -0.000 0.000 0.211 69 A C 2.165 179.699 177.584 -0.083 0.000 1.220 69 A CA 0.937 52.889 52.037 -0.141 0.000 0.616 69 A CB -1.062 17.767 19.000 -0.286 0.000 0.878 69 A HN 0.590 nan 8.150 nan 0.000 0.453 70 N N -0.469 118.188 118.700 -0.072 0.000 2.149 70 N HA -0.211 4.529 4.740 -0.000 0.000 0.188 70 N C 2.072 177.572 175.510 -0.018 0.000 1.019 70 N CA 1.191 54.230 53.050 -0.019 0.000 0.857 70 N CB -0.166 38.346 38.487 0.041 0.000 0.997 70 N HN 0.466 nan 8.380 nan 0.000 0.426 71 R N -0.169 120.324 120.500 -0.012 0.000 2.117 71 R HA -0.229 4.111 4.340 -0.000 0.000 0.243 71 R C 2.159 178.447 176.300 -0.019 0.000 1.143 71 R CA 1.848 57.943 56.100 -0.008 0.000 0.968 71 R CB -0.371 29.926 30.300 -0.005 0.000 0.863 71 R HN 0.408 nan 8.270 nan 0.000 0.444 72 H N 0.157 119.157 119.070 -0.116 0.000 2.363 72 H HA 0.007 4.563 4.556 -0.000 0.000 0.301 72 H C 1.977 177.189 175.328 -0.194 0.000 1.074 72 H CA 1.722 57.686 56.048 -0.140 0.000 1.354 72 H CB -0.149 29.526 29.762 -0.144 0.000 1.397 72 H HN 0.137 nan 8.280 nan 0.000 0.516 73 L N -0.179 120.904 121.223 -0.233 0.000 2.131 73 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 73 L C 2.259 178.925 176.870 -0.341 0.000 1.092 73 L CA 1.117 55.685 54.840 -0.452 0.000 0.759 73 L CB -0.325 41.305 42.059 -0.715 0.000 0.903 73 L HN 0.375 nan 8.230 nan 0.000 0.435 74 I N -0.208 120.270 120.570 -0.153 0.000 2.286 74 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 74 I C 2.585 178.633 176.117 -0.115 0.000 1.104 74 I CA 1.138 62.413 61.300 -0.042 0.000 1.397 74 I CB -0.244 37.761 38.000 0.009 0.000 1.072 74 I HN 0.218 nan 8.210 nan 0.000 0.417 75 K N 0.653 120.942 120.400 -0.185 0.000 2.439 75 K HA -0.120 4.200 4.320 -0.000 0.000 0.197 75 K C 1.437 177.856 176.600 -0.301 0.000 1.041 75 K CA 1.052 57.216 56.287 -0.205 0.000 0.970 75 K CB 0.319 32.704 32.500 -0.192 0.000 0.773 75 K HN 0.234 nan 8.250 nan 0.000 0.479 76 E N -0.274 119.667 120.200 -0.432 0.000 2.399 76 E HA 0.079 4.429 4.350 -0.000 0.000 0.205 76 E C 1.461 177.803 176.600 -0.430 0.000 0.906 76 E CA 0.288 56.353 56.400 -0.558 0.000 0.998 76 E CB 0.612 29.739 29.700 -0.955 0.000 1.002 76 E HN 0.271 nan 8.360 nan 0.000 0.501 77 L N -0.583 120.472 121.223 -0.281 0.000 2.781 77 L HA 0.379 4.719 4.340 -0.000 0.000 0.245 77 L C 0.713 177.582 176.870 -0.001 0.000 1.118 77 L CA 0.212 54.987 54.840 -0.108 0.000 0.918 77 L CB 0.649 42.694 42.059 -0.024 0.000 1.246 77 L HN 0.045 nan 8.230 nan 0.000 0.526 78 G N 1.117 109.903 108.800 -0.022 0.000 2.675 78 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.686 78 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.686 78 G C -0.015 174.923 174.900 0.064 0.000 1.215 78 G CA -0.615 44.492 45.100 0.012 0.000 0.777 78 G HN 0.277 nan 8.290 nan 0.000 0.638 79 E N 0.172 120.393 120.200 0.035 0.000 2.533 79 E HA 0.021 4.371 4.350 -0.000 0.000 0.203 79 E C 1.218 177.839 176.600 0.034 0.000 1.101 79 E CA 1.308 57.732 56.400 0.041 0.000 0.894 79 E CB 0.113 29.824 29.700 0.018 0.000 0.843 79 E HN 0.677 nan 8.360 nan 0.000 0.552 80 E N -0.611 119.612 120.200 0.038 0.000 2.744 80 E HA 0.103 4.453 4.350 -0.000 0.000 0.210 80 E C 0.518 177.127 176.600 0.015 0.000 0.950 80 E CA -0.294 56.109 56.400 0.005 0.000 1.282 80 E CB 0.972 30.674 29.700 0.003 0.000 1.123 80 E HN 0.159 nan 8.360 nan 0.000 0.544 81 G N 1.600 110.458 108.800 0.097 0.000 2.765 81 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.230 81 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.230 81 G C -0.117 174.853 174.900 0.116 0.000 1.238 81 G CA 0.110 45.315 45.100 0.176 0.000 0.854 81 G HN 0.080 nan 8.290 nan 0.000 0.579 82 D N 0.323 120.836 120.400 0.188 0.000 2.558 82 D HA 0.404 5.044 4.640 -0.000 0.000 0.221 82 D C -0.313 176.240 176.300 0.422 0.000 1.143 82 D CA -0.199 53.927 54.000 0.210 0.000 1.010 82 D CB -0.511 40.382 40.800 0.154 0.000 1.068 82 D HN 0.441 nan 8.370 nan 0.000 0.511 83 Y N -0.889 119.547 120.300 0.228 0.000 2.725 83 Y HA 0.532 5.082 4.550 -0.000 0.000 0.333 83 Y C -1.897 173.979 175.900 -0.041 0.000 1.242 83 Y CA -1.425 56.709 58.100 0.057 0.000 1.059 83 Y CB 0.921 39.393 38.460 0.019 0.000 1.306 83 Y HN 0.034 nan 8.280 nan 0.000 0.454 84 K N 2.293 122.666 120.400 -0.045 0.000 2.557 84 K HA 0.621 4.941 4.320 -0.000 0.000 0.257 84 K C -2.097 174.672 176.600 0.282 0.000 0.933 84 K CA -0.900 55.384 56.287 -0.005 0.000 0.820 84 K CB 2.678 35.123 32.500 -0.091 0.000 1.330 84 K HN 1.001 nan 8.250 nan 0.000 0.432 85 M N 1.963 121.743 119.600 0.300 0.000 2.464 85 M HA 0.415 4.895 4.480 -0.000 0.000 0.308 85 M C -1.589 174.884 176.300 0.287 0.000 1.127 85 M CA -0.150 55.332 55.300 0.304 0.000 0.913 85 M CB 2.806 35.586 32.600 0.300 0.000 1.689 85 M HN 0.808 nan 8.290 nan 0.000 0.445 86 T N 4.360 119.095 114.554 0.301 0.000 2.861 86 T HA 0.511 4.861 4.350 -0.000 0.000 0.287 86 T C -1.349 173.478 174.700 0.213 0.000 1.003 86 T CA -0.594 61.658 62.100 0.254 0.000 0.977 86 T CB 1.583 70.604 68.868 0.254 0.000 0.996 86 T HN 0.593 nan 8.240 nan 0.000 0.448 87 L N 4.619 125.892 121.223 0.084 0.000 2.272 87 L HA 0.423 4.763 4.340 -0.000 0.000 0.284 87 L C 1.415 178.199 176.870 -0.142 0.000 1.045 87 L CA -0.484 54.204 54.840 -0.254 0.000 0.842 87 L CB 0.277 42.073 42.059 -0.437 0.000 1.224 87 L HN 0.632 nan 8.230 nan 0.000 0.430 88 R N 1.810 122.243 120.500 -0.112 0.000 2.299 88 R HA 0.149 4.489 4.340 -0.000 0.000 0.197 88 R C -0.210 176.135 176.300 0.076 0.000 0.971 88 R CA 0.059 56.187 56.100 0.046 0.000 1.030 88 R CB -0.123 30.217 30.300 0.067 0.000 0.932 88 R HN 0.333 nan 8.270 nan 0.000 0.477 89 K N 1.278 121.618 120.400 -0.099 0.000 2.123 89 K HA 0.360 4.680 4.320 -0.000 0.000 0.259 89 K C -0.961 175.555 176.600 -0.139 0.000 0.960 89 K CA -0.680 55.596 56.287 -0.019 0.000 0.872 89 K CB 1.106 33.552 32.500 -0.089 0.000 1.079 89 K HN -0.123 nan 8.250 nan 0.000 0.440 90 F N 2.143 122.045 119.950 -0.080 0.000 2.532 90 F HA 0.300 4.827 4.527 -0.000 0.000 0.321 90 F C -1.764 173.802 175.800 -0.390 0.000 1.089 90 F CA -2.380 55.488 58.000 -0.221 0.000 0.926 90 F CB 1.783 40.511 39.000 -0.453 0.000 1.168 90 F HN 0.272 nan 8.300 nan 0.000 0.459 91 P HA 0.079 nan 4.420 nan 0.000 0.256 91 P C 0.091 177.317 177.300 -0.124 0.000 1.688 91 P CA 0.219 63.265 63.100 -0.090 0.000 1.162 91 P CB 0.019 31.705 31.700 -0.023 0.000 1.870 92 H N 0.430 119.542 119.070 0.070 0.000 2.465 92 H HA 0.012 4.568 4.556 -0.000 0.000 0.289 92 H C 0.919 176.257 175.328 0.017 0.000 1.022 92 H CA 0.599 56.667 56.048 0.033 0.000 1.340 92 H CB 0.141 29.922 29.762 0.031 0.000 1.437 92 H HN 0.369 nan 8.280 nan 0.000 0.539 93 Q N 1.998 121.885 119.800 0.145 0.000 2.281 93 Q HA 0.170 4.510 4.340 -0.000 0.000 0.267 93 Q C -0.799 175.252 176.000 0.086 0.000 1.053 93 Q CA -0.117 55.758 55.803 0.120 0.000 0.905 93 Q CB 0.439 29.249 28.738 0.120 0.000 1.195 93 Q HN -0.044 nan 8.270 nan 0.000 0.398 94 V N 6.441 126.416 119.914 0.101 0.000 2.583 94 V HA 0.241 4.361 4.120 -0.000 0.000 0.287 94 V C 0.231 176.445 176.094 0.201 0.000 1.051 94 V CA -0.291 62.067 62.300 0.097 0.000 1.010 94 V CB 0.605 32.432 31.823 0.007 0.000 0.988 94 V HN 0.722 nan 8.190 nan 0.000 0.478 95 L N 5.716 126.973 121.223 0.058 0.000 2.334 95 L HA 0.717 5.057 4.340 -0.000 0.000 0.272 95 L C 0.103 176.984 176.870 0.018 0.000 1.020 95 L CA -0.776 54.057 54.840 -0.012 0.000 0.812 95 L CB 1.715 43.545 42.059 -0.381 0.000 1.264 95 L HN 0.591 nan 8.230 nan 0.000 0.439 96 R N 0.501 121.043 120.500 0.069 0.000 2.939 96 R HA 0.707 5.047 4.340 -0.000 0.000 0.254 96 R C -1.249 175.133 176.300 0.137 0.000 1.123 96 R CA -0.935 55.181 56.100 0.027 0.000 1.020 96 R CB 2.254 32.448 30.300 -0.178 0.000 1.206 96 R HN 0.584 nan 8.270 nan 0.000 0.491 97 E N 0.801 121.033 120.200 0.054 0.000 2.321 97 E HA 0.116 4.466 4.350 -0.000 0.000 0.281 97 E C -1.647 174.954 176.600 0.002 0.000 0.910 97 E CA -0.650 55.791 56.400 0.067 0.000 0.770 97 E CB 1.538 31.314 29.700 0.127 0.000 1.225 97 E HN 0.471 nan 8.360 nan 0.000 0.417 98 N N 4.337 123.026 118.700 -0.019 0.000 2.719 98 N HA 0.103 4.843 4.740 -0.000 0.000 0.243 98 N C -0.870 174.642 175.510 0.003 0.000 1.104 98 N CA -0.221 52.819 53.050 -0.017 0.000 0.981 98 N CB 0.285 38.755 38.487 -0.028 0.000 1.290 98 N HN 0.414 nan 8.380 nan 0.000 0.513 112 G N 1.379 110.186 108.800 0.011 0.000 3.387 112 G HA2 0.182 4.142 3.960 -0.000 0.000 0.195 112 G HA3 0.182 4.142 3.960 -0.000 0.000 0.195 112 G C 0.759 175.664 174.900 0.008 0.000 1.853 112 G CA -0.213 44.891 45.100 0.007 0.000 0.879 112 G HN 0.385 nan 8.290 nan 0.000 0.651 113 M N 0.822 120.427 119.600 0.008 0.000 2.495 113 M HA 0.272 4.752 4.480 -0.000 0.000 0.237 113 M C 1.118 177.428 176.300 0.016 0.000 1.131 113 M CA -0.239 55.066 55.300 0.009 0.000 1.032 113 M CB -0.537 32.066 32.600 0.005 0.000 1.513 113 M HN 0.315 nan 8.290 nan 0.000 0.488 114 R N 1.385 121.895 120.500 0.017 0.000 2.449 114 R HA 0.322 4.662 4.340 -0.000 0.000 0.296 114 R C 0.244 176.563 176.300 0.031 0.000 1.047 114 R CA 0.665 56.778 56.100 0.021 0.000 1.018 114 R CB 0.325 30.635 30.300 0.017 0.000 0.962 114 R HN 0.299 nan 8.270 nan 0.000 0.428 115 A N 3.254 126.097 122.820 0.038 0.000 2.203 115 A HA -0.220 4.100 4.320 -0.000 0.000 0.279 115 A C 0.904 178.533 177.584 0.075 0.000 1.396 115 A CA 0.954 53.025 52.037 0.056 0.000 0.747 115 A CB -1.636 17.392 19.000 0.047 0.000 1.151 115 A HN 1.016 nan 8.150 nan 0.000 0.345 116 A N 0.798 123.665 122.820 0.078 0.000 2.218 116 A HA 0.449 4.769 4.320 -0.000 0.000 0.209 116 A C 0.573 178.207 177.584 0.083 0.000 1.168 116 A CA 0.355 52.431 52.037 0.064 0.000 0.804 116 A CB -0.099 18.919 19.000 0.029 0.000 0.834 116 A HN 1.657 nan 8.150 nan 0.000 0.482 117 F N 1.896 121.841 119.950 -0.008 0.000 2.512 117 F HA 0.265 4.792 4.527 -0.000 0.000 0.406 117 F C 1.241 177.043 175.800 0.003 0.000 0.990 117 F CA 0.198 58.189 58.000 -0.014 0.000 1.137 117 F CB 0.040 39.032 39.000 -0.013 0.000 0.960 117 F HN 0.193 nan 8.300 nan 0.000 0.533 118 G N 5.978 114.549 108.800 -0.382 0.000 2.636 118 G HA2 0.229 4.189 3.960 -0.000 0.000 0.246 118 G HA3 0.229 4.189 3.960 -0.000 0.000 0.246 118 G C -0.748 174.090 174.900 -0.103 0.000 1.216 118 G CA -0.821 44.160 45.100 -0.199 0.000 0.854 118 G HN 0.871 nan 8.290 nan 0.000 0.572 119 K N -0.266 120.134 120.400 -0.000 0.000 2.098 119 K HA 0.482 4.802 4.320 -0.000 0.000 0.257 119 K C -0.165 176.464 176.600 0.049 0.000 0.999 119 K CA -0.781 55.541 56.287 0.058 0.000 0.924 119 K CB 1.374 33.911 32.500 0.062 0.000 1.028 119 K HN 0.296 nan 8.250 nan 0.000 0.466 120 I N 2.410 123.031 120.570 0.085 0.000 2.556 120 I HA -0.057 4.113 4.170 -0.000 0.000 0.284 120 I C 0.773 176.917 176.117 0.045 0.000 1.114 120 I CA -0.264 61.085 61.300 0.081 0.000 1.418 120 I CB 1.167 39.226 38.000 0.099 0.000 1.394 120 I HN 0.679 nan 8.210 nan 0.000 0.552 121 V N 1.980 121.906 119.914 0.020 0.000 3.392 121 V HA 0.704 4.824 4.120 -0.000 0.000 0.294 121 V C 0.307 176.390 176.094 -0.018 0.000 1.561 121 V CA 0.377 62.681 62.300 0.008 0.000 1.056 121 V CB -0.028 31.809 31.823 0.024 0.000 0.882 121 V HN 0.955 nan 8.190 nan 0.000 0.440 122 G N 0.392 109.163 108.800 -0.049 0.000 2.317 122 G HA2 0.535 4.495 3.960 -0.000 0.000 0.293 122 G HA3 0.535 4.495 3.960 -0.000 0.000 0.293 122 G C -0.762 174.075 174.900 -0.105 0.000 1.287 122 G CA 0.343 45.412 45.100 -0.052 0.000 0.850 122 G HN 1.061 nan 8.290 nan 0.000 0.515 123 T N -2.694 111.795 114.554 -0.108 0.000 2.900 123 T HA 0.980 5.330 4.350 -0.000 0.000 0.303 123 T C -0.354 174.363 174.700 0.029 0.000 1.142 123 T CA 0.178 62.226 62.100 -0.086 0.000 1.007 123 T CB 1.793 70.549 68.868 -0.186 0.000 1.156 123 T HN 2.389 nan 8.240 nan 0.000 0.490 124 A N 0.802 123.633 122.820 0.018 0.000 2.587 124 A HA 0.967 5.287 4.320 -0.000 0.000 0.293 124 A C -0.738 176.866 177.584 0.033 0.000 1.087 124 A CA -0.777 51.282 52.037 0.037 0.000 0.692 124 A CB 1.300 20.319 19.000 0.031 0.000 1.291 124 A HN 1.695 nan 8.150 nan 0.000 0.407 125 A N 0.968 123.801 122.820 0.022 0.000 2.304 125 A HA 0.713 5.033 4.320 -0.000 0.000 0.323 125 A C -0.002 177.603 177.584 0.035 0.000 1.195 125 A CA -0.588 51.462 52.037 0.022 0.000 0.826 125 A CB 0.529 19.518 19.000 -0.018 0.000 1.184 125 A HN 0.745 nan 8.150 nan 0.000 0.496 126 R N 1.061 121.596 120.500 0.060 0.000 2.308 126 R HA 0.515 4.855 4.340 -0.000 0.000 0.305 126 R C -1.230 175.092 176.300 0.037 0.000 1.053 126 R CA -0.247 55.884 56.100 0.053 0.000 0.957 126 R CB 1.306 31.647 30.300 0.068 0.000 1.022 126 R HN 0.440 nan 8.270 nan 0.000 0.461 127 V N 3.980 123.906 119.914 0.021 0.000 2.525 127 V HA 0.149 4.269 4.120 -0.000 0.000 0.299 127 V C -0.353 175.745 176.094 0.007 0.000 1.034 127 V CA -1.059 61.245 62.300 0.006 0.000 0.863 127 V CB 1.744 33.557 31.823 -0.018 0.000 0.999 127 V HN 0.631 nan 8.190 nan 0.000 0.423 128 Q N 2.501 122.306 119.800 0.009 0.000 2.340 128 Q HA 0.570 4.910 4.340 -0.000 0.000 0.249 128 Q C 0.444 176.444 176.000 0.000 0.000 0.957 128 Q CA -0.197 55.611 55.803 0.008 0.000 0.882 128 Q CB 1.621 30.366 28.738 0.012 0.000 1.235 128 Q HN 0.919 nan 8.270 nan 0.000 0.439 129 A N 0.631 123.450 122.820 -0.001 0.000 2.540 129 A HA 0.408 4.728 4.320 -0.000 0.000 0.239 129 A C 1.200 178.780 177.584 -0.006 0.000 1.061 129 A CA 0.899 52.932 52.037 -0.007 0.000 0.758 129 A CB -0.399 18.597 19.000 -0.008 0.000 0.991 129 A HN 1.000 nan 8.150 nan 0.000 0.502 130 G N 1.278 110.072 108.800 -0.010 0.000 2.195 130 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.246 130 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.246 130 G C 0.088 174.985 174.900 -0.005 0.000 0.984 130 G CA 0.421 45.517 45.100 -0.006 0.000 0.633 130 G HN 0.863 nan 8.290 nan 0.000 0.525 131 E N 0.540 120.735 120.200 -0.009 0.000 2.349 131 E HA 0.424 4.774 4.350 -0.000 0.000 0.262 131 E C 0.164 176.750 176.600 -0.023 0.000 1.088 131 E CA -0.336 56.058 56.400 -0.010 0.000 0.899 131 E CB 0.463 30.157 29.700 -0.009 0.000 1.044 131 E HN 0.508 nan 8.360 nan 0.000 0.420 132 Q N 1.746 121.532 119.800 -0.022 0.000 2.322 132 Q HA 0.116 4.456 4.340 -0.000 0.000 0.256 132 Q C 0.287 176.236 176.000 -0.086 0.000 0.960 132 Q CA -0.266 55.514 55.803 -0.039 0.000 0.934 132 Q CB 1.301 30.032 28.738 -0.011 0.000 1.200 132 Q HN 0.413 nan 8.270 nan 0.000 0.435 133 L N 2.768 123.906 121.223 -0.141 0.000 2.130 133 L HA 0.249 4.589 4.340 -0.000 0.000 0.200 133 L C -0.396 176.199 176.870 -0.459 0.000 1.075 133 L CA 1.603 56.263 54.840 -0.300 0.000 0.768 133 L CB 0.378 42.253 42.059 -0.306 0.000 0.933 133 L HN 0.481 nan 8.230 nan 0.000 0.451 134 F N -1.072 118.743 119.950 -0.225 0.000 2.556 134 F HA 0.582 5.109 4.527 -0.000 0.000 0.327 134 F C -0.121 175.567 175.800 -0.186 0.000 1.059 134 F CA -0.692 57.168 58.000 -0.233 0.000 0.953 134 F CB 1.949 40.692 39.000 -0.429 0.000 1.227 134 F HN -0.374 nan 8.300 nan 0.000 0.478 135 T N 1.476 116.140 114.554 0.182 0.000 3.071 135 T HA 0.683 5.033 4.350 -0.000 0.000 0.311 135 T C -1.106 173.582 174.700 -0.019 0.000 1.042 135 T CA -0.681 61.453 62.100 0.056 0.000 1.028 135 T CB 1.488 70.322 68.868 -0.056 0.000 1.068 135 T HN 0.759 nan 8.240 nan 0.000 0.451 136 A N 2.690 125.455 122.820 -0.092 0.000 2.354 136 A HA 0.940 5.260 4.320 -0.000 0.000 0.321 136 A C -1.846 175.397 177.584 -0.568 0.000 1.125 136 A CA -0.766 51.157 52.037 -0.191 0.000 0.799 136 A CB 1.094 20.048 19.000 -0.077 0.000 1.293 136 A HN 0.795 nan 8.150 nan 0.000 0.452 137 Y N -0.127 120.118 120.300 -0.091 0.000 2.354 137 Y HA 0.525 5.075 4.550 -0.000 0.000 0.330 137 Y C 0.409 176.112 175.900 -0.328 0.000 1.011 137 Y CA -0.758 57.208 58.100 -0.224 0.000 1.099 137 Y CB 1.732 39.948 38.460 -0.407 0.000 1.179 137 Y HN 1.031 nan 8.280 nan 0.000 0.442 138 C N 0.203 119.564 119.300 0.103 0.000 3.321 138 C HA 0.663 5.123 4.460 -0.000 0.000 0.363 138 C C -0.985 174.235 174.990 0.384 0.000 1.705 138 C CA -1.034 58.139 59.018 0.260 0.000 1.298 138 C CB 1.564 29.379 27.740 0.124 0.000 2.086 138 C HN 0.757 nan 8.230 nan 0.000 0.438 139 N N 0.513 119.388 118.700 0.291 0.000 2.492 139 N HA 0.369 5.109 4.740 -0.000 0.000 0.289 139 N C 1.210 176.789 175.510 0.115 0.000 1.133 139 N CA -0.468 52.696 53.050 0.190 0.000 0.961 139 N CB 1.759 40.332 38.487 0.144 0.000 1.186 139 N HN 0.630 nan 8.380 nan 0.000 0.493 140 V N 1.390 121.353 119.914 0.081 0.000 2.511 140 V HA -0.285 3.835 4.120 -0.000 0.000 0.257 140 V C 1.866 177.977 176.094 0.029 0.000 1.088 140 V CA 1.764 64.093 62.300 0.047 0.000 1.098 140 V CB -0.653 31.191 31.823 0.035 0.000 0.674 140 V HN 0.642 nan 8.190 nan 0.000 0.470 141 E N 0.383 120.609 120.200 0.044 0.000 2.007 141 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 141 E C 1.547 178.164 176.600 0.028 0.000 0.999 141 E CA 1.411 57.832 56.400 0.036 0.000 0.811 141 E CB -0.283 29.454 29.700 0.061 0.000 0.762 141 E HN 0.624 nan 8.360 nan 0.000 0.450 142 D N 0.618 121.068 120.400 0.084 0.000 2.338 142 D HA 0.027 4.667 4.640 -0.000 0.000 0.239 142 D C 1.327 177.630 176.300 0.005 0.000 1.095 142 D CA 0.329 54.403 54.000 0.124 0.000 0.888 142 D CB 0.120 41.013 40.800 0.154 0.000 0.899 142 D HN 0.140 nan 8.370 nan 0.000 0.525 143 A N 1.115 123.914 122.820 -0.035 0.000 1.933 143 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 143 A C 2.000 179.510 177.584 -0.124 0.000 1.175 143 A CA 1.076 53.073 52.037 -0.067 0.000 0.628 143 A CB -0.061 18.915 19.000 -0.041 0.000 0.814 143 A HN 0.010 nan 8.150 nan 0.000 0.444 144 E N -0.571 119.520 120.200 -0.182 0.000 2.427 144 E HA -0.069 4.281 4.350 -0.000 0.000 0.196 144 E C 1.407 177.872 176.600 -0.225 0.000 1.028 144 E CA 0.491 56.763 56.400 -0.214 0.000 0.864 144 E CB -0.300 29.251 29.700 -0.247 0.000 0.813 144 E HN 0.723 nan 8.360 nan 0.000 0.514 145 H N -0.322 118.694 119.070 -0.089 0.000 2.431 145 H HA 0.044 4.600 4.556 -0.000 0.000 0.295 145 H C 2.148 177.383 175.328 -0.155 0.000 1.038 145 H CA 0.657 56.660 56.048 -0.077 0.000 1.360 145 H CB -0.124 29.567 29.762 -0.119 0.000 1.433 145 H HN 0.024 nan 8.280 nan 0.000 0.536 146 V N 1.298 121.117 119.914 -0.159 0.000 2.548 146 V HA -0.155 3.965 4.120 -0.000 0.000 0.249 146 V C 1.943 177.677 176.094 -0.600 0.000 1.055 146 V CA 1.542 63.578 62.300 -0.439 0.000 1.065 146 V CB -0.186 31.355 31.823 -0.470 0.000 0.681 146 V HN 0.212 nan 8.190 nan 0.000 0.462 147 K N -0.183 120.011 120.400 -0.343 0.000 2.148 147 K HA -0.193 4.127 4.320 -0.000 0.000 0.204 147 K C 2.081 178.581 176.600 -0.168 0.000 1.050 147 K CA 1.671 57.822 56.287 -0.227 0.000 0.942 147 K CB -0.070 32.363 32.500 -0.112 0.000 0.724 147 K HN 0.482 nan 8.250 nan 0.000 0.446 148 E N 0.764 120.862 120.200 -0.170 0.000 2.285 148 E HA -0.029 4.321 4.350 -0.000 0.000 0.194 148 E C 1.559 177.958 176.600 -0.336 0.000 0.997 148 E CA 0.881 57.151 56.400 -0.217 0.000 0.845 148 E CB 0.061 29.657 29.700 -0.174 0.000 0.782 148 E HN 0.265 nan 8.360 nan 0.000 0.491 149 A N -0.164 122.499 122.820 -0.261 0.000 1.929 149 A HA -0.027 4.293 4.320 -0.000 0.000 0.216 149 A C 2.056 179.590 177.584 -0.084 0.000 1.176 149 A CA 0.836 52.746 52.037 -0.212 0.000 0.628 149 A CB -0.763 18.136 19.000 -0.169 0.000 0.816 149 A HN 0.408 nan 8.150 nan 0.000 0.444 150 F N -0.830 118.972 119.950 -0.246 0.000 2.259 150 F HA -0.082 4.445 4.527 -0.000 0.000 0.298 150 F C 2.630 178.205 175.800 -0.375 0.000 1.088 150 F CA 0.735 58.599 58.000 -0.227 0.000 1.358 150 F CB -0.059 38.894 39.000 -0.079 0.000 1.040 150 F HN 0.200 nan 8.300 nan 0.000 0.505 151 R N 1.161 121.500 120.500 -0.267 0.000 2.096 151 R HA -0.135 4.205 4.340 -0.000 0.000 0.235 151 R C 2.160 177.938 176.300 -0.871 0.000 1.127 151 R CA 1.166 56.805 56.100 -0.769 0.000 0.968 151 R CB -0.101 29.976 30.300 -0.371 0.000 0.861 151 R HN 0.264 nan 8.270 nan 0.000 0.440 152 R N -0.503 119.714 120.500 -0.472 0.000 2.093 152 R HA 0.020 4.360 4.340 -0.000 0.000 0.224 152 R C 2.292 178.423 176.300 -0.282 0.000 1.101 152 R CA 0.993 56.885 56.100 -0.348 0.000 0.979 152 R CB -0.194 29.943 30.300 -0.272 0.000 0.877 152 R HN 0.177 nan 8.270 nan 0.000 0.441 153 A N 1.654 124.320 122.820 -0.256 0.000 1.877 153 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 153 A C 2.008 179.561 177.584 -0.052 0.000 1.186 153 A CA 1.418 53.349 52.037 -0.177 0.000 0.620 153 A CB -0.811 18.014 19.000 -0.292 0.000 0.822 153 A HN 0.542 nan 8.150 nan 0.000 0.443 154 Y N -0.307 119.973 120.300 -0.033 0.000 2.639 154 Y HA 0.059 4.609 4.550 -0.000 0.000 0.297 154 Y C 1.403 177.296 175.900 -0.012 0.000 1.151 154 Y CA 0.448 58.539 58.100 -0.014 0.000 1.335 154 Y CB -1.032 37.420 38.460 -0.014 0.000 0.994 154 Y HN 0.245 nan 8.280 nan 0.000 0.548 155 N N 0.934 119.679 118.700 0.076 0.000 2.467 155 N HA -0.022 4.718 4.740 -0.000 0.000 0.184 155 N C 0.521 176.061 175.510 0.050 0.000 1.106 155 N CA 0.483 53.585 53.050 0.087 0.000 0.892 155 N CB 0.070 38.524 38.487 -0.054 0.000 0.969 155 N HN 0.547 nan 8.380 nan 0.000 0.454 156 K N 0.585 121.007 120.400 0.038 0.000 2.478 156 K HA 0.271 4.591 4.320 -0.000 0.000 0.205 156 K C 0.033 176.659 176.600 0.044 0.000 1.033 156 K CA 0.013 56.315 56.287 0.025 0.000 1.091 156 K CB 0.763 33.262 32.500 -0.002 0.000 0.844 156 K HN 0.175 nan 8.250 nan 0.000 0.507 157 I N -3.903 116.708 120.570 0.069 0.000 2.647 157 I HA 0.331 4.501 4.170 -0.000 0.000 0.295 157 I C 0.987 177.136 176.117 0.053 0.000 1.078 157 I CA -0.931 60.406 61.300 0.061 0.000 1.048 157 I CB 1.968 40.013 38.000 0.076 0.000 1.239 157 I HN -0.235 nan 8.210 nan 0.000 0.421 158 T N 2.615 117.191 114.554 0.036 0.000 2.531 158 T HA -0.101 4.249 4.350 -0.000 0.000 0.261 158 T C -1.051 173.659 174.700 0.017 0.000 1.141 158 T CA 1.991 64.107 62.100 0.027 0.000 1.176 158 T CB -1.591 67.291 68.868 0.024 0.000 0.863 158 T HN 0.690 nan 8.240 nan 0.000 0.424 159 P HA 0.308 nan 4.420 nan 0.000 0.274 159 P C -0.647 176.628 177.300 -0.041 0.000 1.256 159 P CA -0.138 62.953 63.100 -0.015 0.000 0.795 159 P CB 0.615 32.305 31.700 -0.016 0.000 1.038 160 S N -0.533 115.120 115.700 -0.078 0.000 2.601 160 S HA 0.404 4.874 4.470 -0.000 0.000 0.271 160 S C 0.071 174.569 174.600 -0.170 0.000 1.305 160 S CA -0.307 57.797 58.200 -0.160 0.000 1.022 160 S CB 0.122 63.237 63.200 -0.142 0.000 0.940 160 S HN 0.520 nan 8.310 nan 0.000 0.525 161 C N 1.313 120.436 119.300 -0.294 0.000 2.971 161 C HA 0.643 5.103 4.460 -0.000 0.000 0.310 161 C C -0.123 174.750 174.990 -0.195 0.000 1.285 161 C CA -1.083 57.819 59.018 -0.193 0.000 1.593 161 C CB 1.513 29.190 27.740 -0.105 0.000 2.076 161 C HN 0.827 nan 8.230 nan 0.000 0.472 162 R N 0.723 121.174 120.500 -0.082 0.000 2.589 162 R HA 0.666 5.006 4.340 -0.000 0.000 0.293 162 R C -1.238 175.083 176.300 0.035 0.000 0.963 162 R CA -0.416 55.663 56.100 -0.035 0.000 0.905 162 R CB 1.259 31.548 30.300 -0.019 0.000 1.144 162 R HN 0.601 nan 8.270 nan 0.000 0.459 163 I N 2.283 122.905 120.570 0.088 0.000 2.361 163 I HA 0.095 4.265 4.170 -0.000 0.000 0.282 163 I C -0.248 175.942 176.117 0.121 0.000 1.075 163 I CA -0.283 61.122 61.300 0.176 0.000 1.205 163 I CB 0.690 38.834 38.000 0.240 0.000 1.406 163 I HN 0.419 nan 8.210 nan 0.000 0.481 164 D N 4.479 124.940 120.400 0.102 0.000 2.225 164 D HA 0.108 4.747 4.640 -0.000 0.000 0.248 164 D C -0.367 175.978 176.300 0.076 0.000 1.096 164 D CA 0.037 54.079 54.000 0.070 0.000 0.863 164 D CB 1.811 42.639 40.800 0.047 0.000 1.156 164 D HN 0.291 nan 8.370 nan 0.000 0.450 165 S N 2.634 118.366 115.700 0.055 0.000 2.430 165 S HA 0.329 4.799 4.470 -0.000 0.000 0.289 165 S C 0.519 175.144 174.600 0.043 0.000 1.143 165 S CA -0.514 57.713 58.200 0.045 0.000 1.067 165 S CB 0.675 63.894 63.200 0.032 0.000 0.964 165 S HN 0.429 nan 8.310 nan 0.000 0.485 166 S N 5.409 121.136 115.700 0.045 0.000 2.792 166 S HA 0.324 4.793 4.470 -0.000 0.000 0.177 166 S C -2.330 172.306 174.600 0.060 0.000 1.171 166 S CA -0.515 57.717 58.200 0.053 0.000 1.839 166 S CB -0.970 62.266 63.200 0.059 0.000 0.559 166 S HN 0.568 nan 8.310 nan 0.000 0.458 167 P HA 0.366 nan 4.420 nan 0.000 0.261 167 P C -1.396 175.948 177.300 0.074 0.000 1.203 167 P CA 0.708 63.857 63.100 0.083 0.000 0.767 167 P CB 0.305 32.072 31.700 0.112 0.000 0.785 168 A N 3.615 126.470 122.820 0.057 0.000 1.482 168 A HA 0.426 4.746 4.320 -0.000 0.000 0.243 168 A C 0.544 178.149 177.584 0.035 0.000 1.280 168 A CA -0.183 51.882 52.037 0.048 0.000 1.073 168 A CB -0.563 18.462 19.000 0.042 0.000 0.937 168 A HN 0.495 nan 8.150 nan 0.000 0.497 169 G N 0.511 109.331 108.800 0.033 0.000 3.609 169 G HA2 0.255 4.215 3.960 -0.000 0.000 0.280 169 G HA3 0.255 4.215 3.960 -0.000 0.000 0.280 169 G C 0.125 175.037 174.900 0.020 0.000 1.155 169 G CA -0.066 45.049 45.100 0.025 0.000 0.876 169 G HN 0.686 nan 8.290 nan 0.000 0.535 170 N N 1.264 119.976 118.700 0.020 0.000 3.209 170 N HA 0.424 5.164 4.740 -0.000 0.000 0.309 170 N C 0.578 176.093 175.510 0.009 0.000 1.384 170 N CA -0.438 52.621 53.050 0.015 0.000 1.173 170 N CB 1.012 39.509 38.487 0.017 0.000 1.460 170 N HN 0.287 nan 8.380 nan 0.000 0.534 171 A N 0.000 122.825 122.820 0.008 0.000 2.254 171 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 171 A CA 0.000 52.040 52.037 0.005 0.000 0.836 171 A CB 0.000 19.004 19.000 0.007 0.000 0.831 171 A HN 0.000 nan 8.150 nan 0.000 0.486