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 1vq9_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 0.000 176.653 176.600 0.089 0.000 0.988 1 K CA 0.000 56.335 56.287 0.081 0.000 0.838 1 K CB 0.000 32.586 32.500 0.143 0.000 1.064 2 P HA 0.158 nan 4.420 nan 0.000 0.268 2 P C 0.376 177.734 177.300 0.096 0.000 1.204 2 P CA -0.217 62.916 63.100 0.054 0.000 0.768 2 P CB 0.733 32.443 31.700 0.018 0.000 0.842 3 A N 2.244 125.119 122.820 0.091 0.000 2.067 3 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 3 A C 2.121 179.758 177.584 0.089 0.000 1.158 3 A CA 1.511 53.625 52.037 0.128 0.000 0.661 3 A CB -1.303 17.746 19.000 0.083 0.000 0.801 3 A HN 0.641 nan 8.150 nan 0.000 0.452 4 S N -0.011 115.707 115.700 0.030 0.000 2.402 4 S HA -0.250 4.220 4.470 -0.000 0.000 0.233 4 S C 1.825 176.387 174.600 -0.063 0.000 1.030 4 S CA 1.838 60.033 58.200 -0.009 0.000 1.003 4 S CB -0.713 62.475 63.200 -0.021 0.000 0.813 4 S HN 0.565 nan 8.310 nan 0.000 0.477 5 M N -0.584 118.942 119.600 -0.123 0.000 2.476 5 M HA 0.068 4.548 4.480 -0.000 0.000 0.262 5 M C 0.790 176.734 176.300 -0.593 0.000 1.079 5 M CA 1.292 56.350 55.300 -0.404 0.000 1.104 5 M CB -0.166 32.071 32.600 -0.605 0.000 1.409 5 M HN 0.471 nan 8.290 nan 0.000 0.467 6 Y N -1.908 118.394 120.300 0.003 0.000 2.590 6 Y HA 0.176 4.726 4.550 -0.000 0.000 0.263 6 Y C 1.953 177.861 175.900 0.013 0.000 1.069 6 Y CA -0.599 57.506 58.100 0.009 0.000 1.242 6 Y CB -0.087 38.385 38.460 0.019 0.000 1.357 6 Y HN 0.089 nan 8.280 nan 0.000 0.556 7 R N 0.630 121.215 120.500 0.142 0.000 2.159 7 R HA -0.075 4.265 4.340 -0.000 0.000 0.237 7 R C -0.574 175.764 176.300 0.064 0.000 1.131 7 R CA 1.417 57.571 56.100 0.090 0.000 0.982 7 R CB -0.544 29.791 30.300 0.058 0.000 0.868 7 R HN 0.093 nan 8.270 nan 0.000 0.453 8 D N 1.104 121.533 120.400 0.049 0.000 2.312 8 D HA 0.231 4.871 4.640 -0.000 0.000 0.248 8 D C 0.047 176.374 176.300 0.045 0.000 1.086 8 D CA -0.339 53.681 54.000 0.034 0.000 0.948 8 D CB 1.312 42.120 40.800 0.013 0.000 1.162 8 D HN 0.098 nan 8.370 nan 0.000 0.446 9 I N 1.627 122.219 120.570 0.037 0.000 2.318 9 I HA 0.047 4.217 4.170 -0.000 0.000 0.285 9 I C -0.043 176.092 176.117 0.030 0.000 1.127 9 I CA -0.232 61.093 61.300 0.042 0.000 1.243 9 I CB -0.020 38.004 38.000 0.040 0.000 1.498 9 I HN 0.214 nan 8.210 nan 0.000 0.535 10 D N 2.655 123.070 120.400 0.026 0.000 2.538 10 D HA 0.219 4.859 4.640 -0.000 0.000 0.231 10 D C -0.020 176.287 176.300 0.011 0.000 1.229 10 D CA -0.309 53.698 54.000 0.012 0.000 0.828 10 D CB 0.422 41.222 40.800 -0.001 0.000 1.035 10 D HN 0.192 nan 8.370 nan 0.000 0.495 11 K N 0.250 120.664 120.400 0.024 0.000 2.512 11 K HA 0.493 4.813 4.320 -0.000 0.000 0.263 11 K C -2.801 173.822 176.600 0.040 0.000 0.966 11 K CA -1.903 54.396 56.287 0.021 0.000 0.851 11 K CB 1.816 34.323 32.500 0.011 0.000 1.395 11 K HN -0.150 nan 8.250 nan 0.000 0.440 12 P HA 0.000 nan 4.420 nan 0.000 0.269 12 P C -1.092 176.269 177.300 0.102 0.000 1.217 12 P CA -0.305 62.831 63.100 0.060 0.000 0.783 12 P CB 0.371 32.104 31.700 0.056 0.000 0.898 13 A N 1.820 124.705 122.820 0.110 0.000 2.492 13 A HA 0.170 4.490 4.320 -0.000 0.000 0.254 13 A C -0.885 176.836 177.584 0.228 0.000 1.091 13 A CA 0.252 52.372 52.037 0.139 0.000 0.768 13 A CB -0.768 18.290 19.000 0.096 0.000 1.028 13 A HN 0.529 nan 8.150 nan 0.000 0.498 14 Y N 3.288 123.631 120.300 0.071 0.000 2.646 14 Y HA 0.396 4.946 4.550 -0.000 0.000 0.334 14 Y C 1.070 177.021 175.900 0.085 0.000 1.004 14 Y CA -0.221 57.931 58.100 0.087 0.000 1.301 14 Y CB 1.193 39.710 38.460 0.095 0.000 1.093 14 Y HN 0.762 nan 8.280 nan 0.000 0.530 15 T N -0.623 113.929 114.554 -0.005 0.000 2.992 15 T HA 0.231 4.581 4.350 -0.000 0.000 0.255 15 T C 0.423 175.076 174.700 -0.079 0.000 0.938 15 T CA -0.307 61.767 62.100 -0.044 0.000 0.895 15 T CB 0.063 68.942 68.868 0.018 0.000 1.221 15 T HN 0.224 nan 8.240 nan 0.000 0.512 16 R N 3.063 123.539 120.500 -0.040 0.000 2.586 16 R HA 0.197 4.537 4.340 -0.000 0.000 0.346 16 R C 1.041 177.318 176.300 -0.038 0.000 1.044 16 R CA -0.064 56.049 56.100 0.023 0.000 1.004 16 R CB -0.420 30.014 30.300 0.223 0.000 0.968 16 R HN 0.528 nan 8.270 nan 0.000 0.438 17 R N 1.828 122.278 120.500 -0.084 0.000 2.285 17 R HA -0.120 4.220 4.340 -0.000 0.000 0.213 17 R C 1.194 177.404 176.300 -0.149 0.000 1.068 17 R CA 0.974 57.011 56.100 -0.105 0.000 1.004 17 R CB 0.206 30.454 30.300 -0.085 0.000 0.873 17 R HN 0.632 nan 8.270 nan 0.000 0.467 18 E N -0.216 119.833 120.200 -0.252 0.000 2.418 18 E HA -0.156 4.194 4.350 -0.000 0.000 0.197 18 E C 0.360 176.577 176.600 -0.639 0.000 1.026 18 E CA 0.967 57.082 56.400 -0.476 0.000 0.862 18 E CB 0.018 29.329 29.700 -0.648 0.000 0.799 18 E HN 0.525 nan 8.360 nan 0.000 0.518 19 Y N 0.286 120.563 120.300 -0.039 0.000 2.563 19 Y HA 0.414 4.964 4.550 -0.000 0.000 0.250 19 Y C 0.669 176.562 175.900 -0.012 0.000 1.126 19 Y CA -0.479 57.612 58.100 -0.016 0.000 1.231 19 Y CB 0.974 39.435 38.460 0.001 0.000 1.288 19 Y HN -0.123 nan 8.280 nan 0.000 0.537 20 I N 1.077 121.671 120.570 0.040 0.000 2.509 20 I HA 0.476 4.646 4.170 -0.000 0.000 0.293 20 I C -0.383 175.733 176.117 -0.002 0.000 1.020 20 I CA -0.773 60.530 61.300 0.005 0.000 1.088 20 I CB 2.290 40.189 38.000 -0.168 0.000 1.267 20 I HN -0.013 nan 8.210 nan 0.000 0.430 21 T N 0.235 114.809 114.554 0.034 0.000 2.909 21 T HA 0.662 5.012 4.350 -0.000 0.000 0.299 21 T C 0.286 175.005 174.700 0.031 0.000 1.073 21 T CA -0.146 61.965 62.100 0.019 0.000 0.999 21 T CB 1.881 70.762 68.868 0.023 0.000 1.098 21 T HN 1.127 nan 8.240 nan 0.000 0.477 22 G N 1.781 110.589 108.800 0.015 0.000 2.140 22 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.211 22 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.211 22 G C -0.020 174.885 174.900 0.010 0.000 1.013 22 G CA -0.219 44.892 45.100 0.019 0.000 0.705 22 G HN 1.043 nan 8.290 nan 0.000 0.508 23 I N 1.637 122.202 120.570 -0.009 0.000 2.436 23 I HA 0.211 4.381 4.170 -0.000 0.000 0.289 23 I C -1.352 174.741 176.117 -0.040 0.000 1.083 23 I CA -1.705 59.578 61.300 -0.028 0.000 1.372 23 I CB 0.454 38.423 38.000 -0.050 0.000 1.408 23 I HN -0.075 nan 8.210 nan 0.000 0.516 24 P HA 0.034 nan 4.420 nan 0.000 0.264 24 P C 0.382 177.629 177.300 -0.088 0.000 1.183 24 P CA -0.087 62.989 63.100 -0.040 0.000 0.763 24 P CB 0.462 32.151 31.700 -0.017 0.000 0.807 25 G N 1.768 110.544 108.800 -0.039 0.000 2.594 25 G HA2 0.234 4.194 3.960 -0.000 0.000 0.243 25 G HA3 0.234 4.194 3.960 -0.000 0.000 0.243 25 G C 0.194 175.052 174.900 -0.070 0.000 1.229 25 G CA -0.296 44.780 45.100 -0.040 0.000 0.843 25 G HN 0.542 nan 8.290 nan 0.000 0.578 26 S N -0.526 115.136 115.700 -0.063 0.000 2.584 26 S HA 0.147 4.617 4.470 -0.000 0.000 0.270 26 S C 1.185 175.926 174.600 0.235 0.000 1.346 26 S CA -0.172 58.032 58.200 0.006 0.000 1.018 26 S CB 0.697 63.922 63.200 0.040 0.000 0.899 26 S HN 0.549 nan 8.310 nan 0.000 0.542 27 K N 1.786 122.457 120.400 0.453 0.000 2.358 27 K HA 0.315 4.635 4.320 -0.000 0.000 0.200 27 K C -0.388 176.263 176.600 0.085 0.000 1.030 27 K CA 0.013 56.410 56.287 0.182 0.000 1.097 27 K CB 0.161 32.674 32.500 0.022 0.000 0.862 27 K HN 0.594 nan 8.250 nan 0.000 0.534 28 I N 1.424 122.051 120.570 0.095 0.000 2.379 28 I HA 0.009 4.179 4.170 -0.000 0.000 0.290 28 I C 1.293 177.432 176.117 0.036 0.000 1.063 28 I CA -0.299 61.007 61.300 0.010 0.000 1.351 28 I CB 1.382 39.351 38.000 -0.052 0.000 1.410 28 I HN 0.097 nan 8.210 nan 0.000 0.505 29 A N 6.089 128.917 122.820 0.014 0.000 1.872 29 A HA -0.006 4.314 4.320 -0.000 0.000 0.214 29 A C 0.785 178.409 177.584 0.066 0.000 1.187 29 A CA 1.155 53.218 52.037 0.042 0.000 0.614 29 A CB 0.023 19.041 19.000 0.030 0.000 0.826 29 A HN 0.786 nan 8.150 nan 0.000 0.442 30 Q N -3.344 116.473 119.800 0.029 0.000 2.416 30 Q HA 0.560 4.900 4.340 -0.000 0.000 0.281 30 Q C -0.756 175.228 176.000 -0.027 0.000 1.067 30 Q CA -0.508 55.342 55.803 0.078 0.000 0.809 30 Q CB 1.605 30.389 28.738 0.076 0.000 1.418 30 Q HN 0.463 nan 8.270 nan 0.000 0.411 31 H N -0.880 118.198 119.070 0.014 0.000 2.855 31 H HA 0.236 4.792 4.556 -0.000 0.000 0.259 31 H C -0.577 174.785 175.328 0.056 0.000 0.972 31 H CA 0.186 56.213 56.048 -0.036 0.000 1.213 31 H CB 0.971 30.664 29.762 -0.116 0.000 1.451 31 H HN 0.068 nan 8.280 nan 0.000 0.484 32 K N 1.286 121.801 120.400 0.192 0.000 2.265 32 K HA 0.462 4.782 4.320 -0.000 0.000 0.267 32 K C -0.712 175.965 176.600 0.128 0.000 0.994 32 K CA -0.048 56.332 56.287 0.156 0.000 0.860 32 K CB 2.099 34.679 32.500 0.133 0.000 1.099 32 K HN 0.143 nan 8.250 nan 0.000 0.448 33 M N 0.097 119.783 119.600 0.143 0.000 2.658 33 M HA 0.513 4.993 4.480 -0.000 0.000 0.295 33 M C 0.470 176.830 176.300 0.099 0.000 1.248 33 M CA -0.322 55.064 55.300 0.142 0.000 0.843 33 M CB 2.426 35.150 32.600 0.206 0.000 1.749 33 M HN 0.830 nan 8.290 nan 0.000 0.464 34 G N 1.135 109.924 108.800 -0.017 0.000 2.488 34 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.237 34 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.237 34 G C -0.798 173.928 174.900 -0.291 0.000 1.209 34 G CA -0.651 44.147 45.100 -0.504 0.000 0.929 34 G HN 0.695 nan 8.290 nan 0.000 0.578 35 R N 1.433 121.774 120.500 -0.264 0.000 2.593 35 R HA 0.270 4.610 4.340 -0.000 0.000 0.282 35 R C 1.547 177.828 176.300 -0.032 0.000 1.300 35 R CA 0.308 56.345 56.100 -0.106 0.000 1.221 35 R CB 0.405 30.672 30.300 -0.054 0.000 1.157 35 R HN 0.667 nan 8.270 nan 0.000 0.555 36 K N 0.935 121.323 120.400 -0.020 0.000 2.525 36 K HA -0.094 4.226 4.320 -0.000 0.000 0.192 36 K C 0.875 177.481 176.600 0.010 0.000 1.029 36 K CA 0.831 57.123 56.287 0.007 0.000 1.029 36 K CB 0.341 32.856 32.500 0.025 0.000 0.814 36 K HN 0.432 nan 8.250 nan 0.000 0.503 37 Q N 0.961 120.765 119.800 0.005 0.000 2.331 37 Q HA 0.043 4.383 4.340 -0.000 0.000 0.203 37 Q C 0.290 176.296 176.000 0.010 0.000 0.944 37 Q CA 0.513 56.319 55.803 0.006 0.000 0.892 37 Q CB 0.282 29.021 28.738 0.001 0.000 0.983 37 Q HN 0.253 nan 8.270 nan 0.000 0.482 38 K N 1.222 121.637 120.400 0.025 0.000 2.098 38 K HA 0.081 4.401 4.320 -0.000 0.000 0.261 38 K C -0.528 176.101 176.600 0.049 0.000 0.987 38 K CA -0.521 55.794 56.287 0.046 0.000 0.916 38 K CB 0.928 33.485 32.500 0.095 0.000 1.039 38 K HN -0.124 nan 8.250 nan 0.000 0.455 39 D N 0.867 121.291 120.400 0.039 0.000 2.447 39 D HA 0.108 4.748 4.640 -0.000 0.000 0.265 39 D C 0.538 176.829 176.300 -0.014 0.000 1.250 39 D CA -0.071 53.926 54.000 -0.004 0.000 1.046 39 D CB 1.103 41.897 40.800 -0.011 0.000 1.095 39 D HN 0.640 nan 8.370 nan 0.000 0.555 40 A N -0.128 122.585 122.820 -0.178 0.000 2.063 40 A HA -0.036 4.284 4.320 -0.000 0.000 0.211 40 A C 1.269 178.806 177.584 -0.079 0.000 1.177 40 A CA 0.416 52.174 52.037 -0.466 0.000 0.759 40 A CB 0.073 18.491 19.000 -0.970 0.000 0.857 40 A HN 0.381 nan 8.150 nan 0.000 0.468 41 D N 0.846 121.245 120.400 -0.002 0.000 2.348 41 D HA -0.080 4.560 4.640 -0.000 0.000 0.216 41 D C 0.150 176.498 176.300 0.079 0.000 0.970 41 D CA 0.597 54.633 54.000 0.060 0.000 0.889 41 D CB -0.200 40.618 40.800 0.030 0.000 0.912 41 D HN 0.398 nan 8.370 nan 0.000 0.524 42 D N -0.097 120.353 120.400 0.083 0.000 2.352 42 D HA -0.039 4.601 4.640 -0.000 0.000 0.232 42 D C -0.169 176.017 176.300 -0.190 0.000 1.055 42 D CA 0.388 54.357 54.000 -0.053 0.000 0.891 42 D CB 0.178 40.900 40.800 -0.130 0.000 0.897 42 D HN 0.275 nan 8.370 nan 0.000 0.529 43 Y N -0.571 119.761 120.300 0.053 0.000 2.446 43 Y HA 0.263 4.813 4.550 -0.000 0.000 0.345 43 Y C -1.516 174.445 175.900 0.101 0.000 0.984 43 Y CA -2.190 55.968 58.100 0.096 0.000 1.058 43 Y CB 1.590 40.152 38.460 0.171 0.000 1.220 43 Y HN -0.245 nan 8.280 nan 0.000 0.455 44 P HA -0.044 nan 4.420 nan 0.000 0.218 44 P C -0.489 176.903 177.300 0.153 0.000 1.152 44 P CA 0.988 64.172 63.100 0.140 0.000 0.826 44 P CB 0.476 32.233 31.700 0.095 0.000 0.790 45 V N 0.246 120.273 119.914 0.189 0.000 2.513 45 V HA 0.384 4.504 4.120 -0.000 0.000 0.299 45 V C -0.265 175.914 176.094 0.141 0.000 1.035 45 V CA -0.548 61.833 62.300 0.135 0.000 0.889 45 V CB 1.840 33.717 31.823 0.090 0.000 0.988 45 V HN -0.059 nan 8.190 nan 0.000 0.440 46 Q N 4.432 124.278 119.800 0.076 0.000 2.337 46 Q HA 0.593 4.933 4.340 -0.000 0.000 0.260 46 Q C -1.790 174.175 176.000 -0.059 0.000 0.982 46 Q CA -0.343 55.444 55.803 -0.026 0.000 0.734 46 Q CB 1.588 30.368 28.738 0.070 0.000 1.272 46 Q HN 0.767 nan 8.270 nan 0.000 0.461 47 I N 1.834 122.349 120.570 -0.091 0.000 2.474 47 I HA 0.478 4.648 4.170 -0.000 0.000 0.294 47 I C -0.322 175.915 176.117 0.199 0.000 1.005 47 I CA -0.631 60.692 61.300 0.037 0.000 1.113 47 I CB 2.290 40.298 38.000 0.013 0.000 1.289 47 I HN 0.462 nan 8.210 nan 0.000 0.436 48 S N 5.122 120.952 115.700 0.218 0.000 2.600 48 S HA 0.617 5.087 4.470 -0.000 0.000 0.300 48 S C -0.931 173.695 174.600 0.044 0.000 1.087 48 S CA -0.589 57.698 58.200 0.145 0.000 0.965 48 S CB 2.273 65.489 63.200 0.027 0.000 1.089 48 S HN 0.402 nan 8.310 nan 0.000 0.496 49 L N 2.576 123.624 121.223 -0.291 0.000 2.262 49 L HA 0.582 4.922 4.340 -0.000 0.000 0.288 49 L C -1.296 175.517 176.870 -0.095 0.000 1.035 49 L CA -0.179 54.489 54.840 -0.287 0.000 0.820 49 L CB 0.043 41.746 42.059 -0.592 0.000 1.204 49 L HN 0.575 nan 8.230 nan 0.000 0.424 50 I N 5.632 126.185 120.570 -0.029 0.000 2.336 50 I HA 0.290 4.460 4.170 -0.000 0.000 0.292 50 I C -0.176 175.930 176.117 -0.018 0.000 0.991 50 I CA -0.947 60.343 61.300 -0.018 0.000 1.227 50 I CB 1.673 39.671 38.000 -0.003 0.000 1.366 50 I HN 0.224 nan 8.210 nan 0.000 0.466 51 V N 6.783 126.686 119.914 -0.019 0.000 2.637 51 V HA 0.027 4.147 4.120 -0.000 0.000 0.296 51 V C 1.158 177.239 176.094 -0.021 0.000 1.046 51 V CA 0.205 62.494 62.300 -0.018 0.000 1.066 51 V CB 1.005 32.820 31.823 -0.014 0.000 0.968 51 V HN 0.806 nan 8.190 nan 0.000 0.483 52 E N 2.480 122.661 120.200 -0.031 0.000 2.400 52 E HA 0.112 4.462 4.350 -0.000 0.000 0.195 52 E C 0.081 176.669 176.600 -0.021 0.000 1.012 52 E CA 0.281 56.663 56.400 -0.030 0.000 0.875 52 E CB 0.550 30.222 29.700 -0.046 0.000 0.859 52 E HN 0.742 nan 8.360 nan 0.000 0.498 53 E N 0.458 120.648 120.200 -0.017 0.000 2.343 53 E HA 0.265 4.615 4.350 -0.000 0.000 0.270 53 E C -0.984 175.615 176.600 -0.002 0.000 0.895 53 E CA -0.491 55.903 56.400 -0.009 0.000 0.767 53 E CB 2.128 31.822 29.700 -0.010 0.000 1.248 53 E HN -0.173 nan 8.360 nan 0.000 0.440 54 T N 1.557 116.113 114.554 0.003 0.000 2.870 54 T HA 0.359 4.709 4.350 -0.000 0.000 0.300 54 T C 0.051 174.759 174.700 0.013 0.000 0.989 54 T CA -0.293 61.813 62.100 0.009 0.000 1.139 54 T CB 0.340 69.215 68.868 0.012 0.000 0.920 54 T HN 0.368 nan 8.240 nan 0.000 0.537 55 V N 1.233 121.157 119.914 0.018 0.000 3.156 55 V HA 0.616 4.736 4.120 -0.000 0.000 0.306 55 V C -1.707 174.408 176.094 0.035 0.000 1.468 55 V CA -1.290 61.026 62.300 0.026 0.000 1.047 55 V CB 2.167 34.004 31.823 0.022 0.000 1.078 55 V HN 0.666 nan 8.190 nan 0.000 0.468 56 Q N 0.877 120.705 119.800 0.047 0.000 2.330 56 Q HA 0.717 5.057 4.340 -0.000 0.000 0.269 56 Q C -1.661 174.370 176.000 0.051 0.000 1.022 56 Q CA -0.526 55.311 55.803 0.057 0.000 0.796 56 Q CB 2.556 31.345 28.738 0.086 0.000 1.271 56 Q HN 0.683 nan 8.270 nan 0.000 0.450 57 L N 3.213 124.456 121.223 0.033 0.000 2.316 57 L HA 0.512 4.852 4.340 -0.000 0.000 0.280 57 L C 0.105 176.988 176.870 0.022 0.000 1.006 57 L CA -0.792 54.062 54.840 0.023 0.000 0.836 57 L CB 1.165 43.225 42.059 0.002 0.000 1.221 57 L HN 0.375 nan 8.230 nan 0.000 0.418 58 R N 2.042 122.555 120.500 0.021 0.000 2.643 58 R HA 0.028 4.368 4.340 -0.000 0.000 0.270 58 R C 1.338 177.662 176.300 0.040 0.000 1.061 58 R CA -0.432 55.685 56.100 0.028 0.000 1.107 58 R CB 0.579 30.864 30.300 -0.025 0.000 0.999 58 R HN 0.668 nan 8.270 nan 0.000 0.460 59 H N 1.729 120.764 119.070 -0.060 0.000 2.457 59 H HA -0.095 4.461 4.556 -0.000 0.000 0.297 59 H C 1.540 176.843 175.328 -0.042 0.000 1.092 59 H CA 1.692 57.708 56.048 -0.053 0.000 1.309 59 H CB -0.449 29.287 29.762 -0.043 0.000 1.382 59 H HN 0.791 nan 8.280 nan 0.000 0.535 60 G N -0.117 108.374 108.800 -0.515 0.000 2.471 60 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.219 60 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.219 60 G C 1.625 176.431 174.900 -0.156 0.000 1.125 60 G CA 0.679 45.553 45.100 -0.377 0.000 0.775 60 G HN 0.496 nan 8.290 nan 0.000 0.548 61 S N -0.008 115.634 115.700 -0.096 0.000 2.456 61 S HA 0.138 4.608 4.470 -0.000 0.000 0.224 61 S C 2.150 176.748 174.600 -0.004 0.000 1.035 61 S CA -0.112 58.068 58.200 -0.033 0.000 0.940 61 S CB 0.025 63.220 63.200 -0.009 0.000 0.799 61 S HN 0.114 nan 8.310 nan 0.000 0.508 62 L N 1.875 123.088 121.223 -0.017 0.000 2.056 62 L HA -0.011 4.329 4.340 -0.000 0.000 0.207 62 L C 2.573 179.454 176.870 0.018 0.000 1.078 62 L CA 1.739 56.574 54.840 -0.009 0.000 0.749 62 L CB -1.480 40.525 42.059 -0.091 0.000 0.901 62 L HN 0.289 nan 8.230 nan 0.000 0.433 63 E N 0.343 120.527 120.200 -0.026 0.000 2.077 63 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 63 E C 2.175 178.769 176.600 -0.010 0.000 0.989 63 E CA 1.529 57.915 56.400 -0.024 0.000 0.800 63 E CB -0.064 29.611 29.700 -0.043 0.000 0.746 63 E HN 0.323 nan 8.360 nan 0.000 0.452 64 A N 0.357 123.166 122.820 -0.019 0.000 1.858 64 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 64 A C 2.457 180.032 177.584 -0.015 0.000 1.190 64 A CA 2.671 54.696 52.037 -0.020 0.000 0.617 64 A CB -1.160 17.826 19.000 -0.025 0.000 0.827 64 A HN 0.458 nan 8.150 nan 0.000 0.443 65 S N -0.231 115.477 115.700 0.013 0.000 2.345 65 S HA -0.216 4.254 4.470 -0.000 0.000 0.220 65 S C 2.128 176.677 174.600 -0.086 0.000 1.031 65 S CA 1.267 59.457 58.200 -0.017 0.000 0.996 65 S CB -0.638 62.609 63.200 0.078 0.000 0.882 65 S HN 0.571 nan 8.310 nan 0.000 0.445 66 R N 0.580 121.132 120.500 0.087 0.000 2.096 66 R HA -0.118 4.222 4.340 -0.000 0.000 0.240 66 R C 2.362 178.644 176.300 -0.030 0.000 1.139 66 R CA 1.717 57.859 56.100 0.070 0.000 0.952 66 R CB -0.728 29.724 30.300 0.255 0.000 0.854 66 R HN 0.490 nan 8.270 nan 0.000 0.436 67 L N 1.000 122.216 121.223 -0.012 0.000 1.961 67 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 67 L C 2.415 179.261 176.870 -0.042 0.000 1.072 67 L CA 2.530 57.358 54.840 -0.019 0.000 0.749 67 L CB -0.878 41.172 42.059 -0.015 0.000 0.889 67 L HN 0.332 nan 8.230 nan 0.000 0.432 68 S N -1.014 114.651 115.700 -0.057 0.000 2.528 68 S HA -0.060 4.410 4.470 -0.000 0.000 0.244 68 S C 1.690 176.234 174.600 -0.093 0.000 0.982 68 S CA 0.832 58.990 58.200 -0.069 0.000 0.953 68 S CB -0.557 62.596 63.200 -0.079 0.000 0.754 68 S HN 0.519 nan 8.310 nan 0.000 0.529 69 A N 2.249 124.994 122.820 -0.126 0.000 1.909 69 A HA 0.217 4.537 4.320 -0.000 0.000 0.210 69 A C 2.101 179.628 177.584 -0.095 0.000 1.273 69 A CA 0.615 52.565 52.037 -0.145 0.000 0.654 69 A CB -0.938 17.900 19.000 -0.271 0.000 0.945 69 A HN 0.592 nan 8.150 nan 0.000 0.471 70 N N -0.306 118.346 118.700 -0.080 0.000 2.205 70 N HA -0.205 4.535 4.740 -0.000 0.000 0.186 70 N C 2.022 177.510 175.510 -0.035 0.000 1.015 70 N CA 1.137 54.162 53.050 -0.041 0.000 0.862 70 N CB -0.135 38.374 38.487 0.037 0.000 0.986 70 N HN 0.464 nan 8.380 nan 0.000 0.429 71 R N -0.313 120.174 120.500 -0.022 0.000 2.127 71 R HA -0.204 4.136 4.340 -0.000 0.000 0.238 71 R C 2.123 178.406 176.300 -0.028 0.000 1.134 71 R CA 1.600 57.691 56.100 -0.015 0.000 0.975 71 R CB -0.280 30.014 30.300 -0.009 0.000 0.865 71 R HN 0.394 nan 8.270 nan 0.000 0.447 72 H N 0.265 119.256 119.070 -0.131 0.000 2.307 72 H HA 0.022 4.578 4.556 -0.000 0.000 0.303 72 H C 1.934 177.134 175.328 -0.213 0.000 1.073 72 H CA 1.688 57.642 56.048 -0.157 0.000 1.338 72 H CB -0.219 29.444 29.762 -0.166 0.000 1.389 72 H HN 0.109 nan 8.280 nan 0.000 0.503 73 L N -0.010 121.044 121.223 -0.283 0.000 2.261 73 L HA -0.171 4.169 4.340 -0.000 0.000 0.216 73 L C 2.208 178.868 176.870 -0.351 0.000 1.114 73 L CA 1.000 55.535 54.840 -0.508 0.000 0.777 73 L CB -0.313 41.228 42.059 -0.865 0.000 0.910 73 L HN 0.414 nan 8.230 nan 0.000 0.440 74 I N -0.293 120.178 120.570 -0.165 0.000 2.277 74 I HA -0.257 3.913 4.170 -0.000 0.000 0.243 74 I C 2.593 178.647 176.117 -0.105 0.000 1.094 74 I CA 1.014 62.299 61.300 -0.026 0.000 1.393 74 I CB -0.158 37.850 38.000 0.014 0.000 1.078 74 I HN 0.196 nan 8.210 nan 0.000 0.417 75 K N 0.610 120.902 120.400 -0.179 0.000 2.283 75 K HA -0.163 4.157 4.320 -0.000 0.000 0.202 75 K C 1.630 178.057 176.600 -0.289 0.000 1.048 75 K CA 1.230 57.398 56.287 -0.198 0.000 0.948 75 K CB 0.262 32.650 32.500 -0.187 0.000 0.742 75 K HN 0.200 nan 8.250 nan 0.000 0.458 76 E N -0.217 119.721 120.200 -0.436 0.000 2.372 76 E HA 0.073 4.423 4.350 -0.000 0.000 0.201 76 E C 1.427 177.800 176.600 -0.379 0.000 0.938 76 E CA 0.359 56.427 56.400 -0.552 0.000 0.944 76 E CB 0.603 29.683 29.700 -1.033 0.000 0.937 76 E HN 0.301 nan 8.360 nan 0.000 0.495 77 L N -0.559 120.532 121.223 -0.221 0.000 2.731 77 L HA 0.354 4.694 4.340 -0.000 0.000 0.240 77 L C 0.711 177.601 176.870 0.035 0.000 1.120 77 L CA 0.192 55.010 54.840 -0.037 0.000 0.913 77 L CB 0.455 42.585 42.059 0.118 0.000 1.213 77 L HN 0.029 nan 8.230 nan 0.000 0.515 78 G N 1.239 110.040 108.800 0.002 0.000 2.690 78 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.686 78 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.686 78 G C 0.104 175.037 174.900 0.055 0.000 1.277 78 G CA -0.526 44.584 45.100 0.016 0.000 0.799 78 G HN 0.331 nan 8.290 nan 0.000 0.613 79 E N 0.318 120.535 120.200 0.027 0.000 2.501 79 E HA 0.035 4.385 4.350 -0.000 0.000 0.203 79 E C 1.207 177.813 176.600 0.010 0.000 1.072 79 E CA 1.450 57.867 56.400 0.028 0.000 0.885 79 E CB 0.034 29.740 29.700 0.011 0.000 0.813 79 E HN 0.681 nan 8.360 nan 0.000 0.556 80 E N -0.844 119.358 120.200 0.003 0.000 2.858 80 E HA 0.126 4.476 4.350 -0.000 0.000 0.195 80 E C 0.379 176.951 176.600 -0.047 0.000 0.952 80 E CA -0.207 56.169 56.400 -0.039 0.000 1.294 80 E CB 0.972 30.658 29.700 -0.023 0.000 1.048 80 E HN 0.169 nan 8.360 nan 0.000 0.485 81 G N 1.261 110.070 108.800 0.015 0.000 2.707 81 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.231 81 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.231 81 G C -0.127 174.775 174.900 0.003 0.000 1.246 81 G CA 0.023 45.176 45.100 0.090 0.000 0.852 81 G HN 0.095 nan 8.290 nan 0.000 0.584 82 D N 0.335 120.808 120.400 0.122 0.000 2.619 82 D HA 0.385 5.025 4.640 -0.000 0.000 0.224 82 D C -0.301 176.226 176.300 0.380 0.000 1.133 82 D CA -0.169 53.933 54.000 0.169 0.000 1.017 82 D CB -0.486 40.396 40.800 0.138 0.000 1.077 82 D HN 0.411 nan 8.370 nan 0.000 0.503 83 Y N -1.049 119.379 120.300 0.214 0.000 2.705 83 Y HA 0.594 5.144 4.550 -0.000 0.000 0.332 83 Y C -1.747 174.123 175.900 -0.048 0.000 1.221 83 Y CA -1.477 56.651 58.100 0.046 0.000 1.059 83 Y CB 0.987 39.453 38.460 0.010 0.000 1.298 83 Y HN 0.015 nan 8.280 nan 0.000 0.459 84 K N 2.046 122.520 120.400 0.124 0.000 2.575 84 K HA 0.558 4.878 4.320 -0.000 0.000 0.255 84 K C -2.115 174.684 176.600 0.332 0.000 0.953 84 K CA -0.820 55.543 56.287 0.127 0.000 0.840 84 K CB 2.290 34.759 32.500 -0.052 0.000 1.303 84 K HN 1.007 nan 8.250 nan 0.000 0.438 85 M N 1.969 121.781 119.600 0.353 0.000 2.535 85 M HA 0.460 4.940 4.480 -0.000 0.000 0.314 85 M C -1.523 174.959 176.300 0.304 0.000 1.153 85 M CA -0.158 55.333 55.300 0.318 0.000 0.924 85 M CB 2.773 35.542 32.600 0.283 0.000 1.710 85 M HN 0.777 nan 8.290 nan 0.000 0.451 86 T N 4.408 119.147 114.554 0.309 0.000 2.879 86 T HA 0.425 4.775 4.350 -0.000 0.000 0.290 86 T C -1.315 173.480 174.700 0.159 0.000 0.993 86 T CA -0.558 61.689 62.100 0.245 0.000 0.975 86 T CB 1.393 70.415 68.868 0.257 0.000 0.981 86 T HN 0.603 nan 8.240 nan 0.000 0.439 87 L N 5.170 126.406 121.223 0.021 0.000 2.282 87 L HA 0.399 4.739 4.340 -0.000 0.000 0.287 87 L C 1.527 178.281 176.870 -0.192 0.000 1.075 87 L CA -0.339 54.281 54.840 -0.366 0.000 0.839 87 L CB 0.134 41.861 42.059 -0.554 0.000 1.219 87 L HN 0.590 nan 8.230 nan 0.000 0.434 88 R N 1.915 122.324 120.500 -0.152 0.000 2.307 88 R HA 0.122 4.462 4.340 -0.000 0.000 0.199 88 R C -0.190 176.130 176.300 0.033 0.000 1.000 88 R CA 0.101 56.207 56.100 0.011 0.000 1.023 88 R CB -0.221 30.107 30.300 0.047 0.000 0.908 88 R HN 0.359 nan 8.270 nan 0.000 0.473 89 K N 1.228 121.547 120.400 -0.135 0.000 2.118 89 K HA 0.383 4.703 4.320 -0.000 0.000 0.254 89 K C -0.925 175.551 176.600 -0.206 0.000 0.961 89 K CA -0.700 55.554 56.287 -0.054 0.000 0.876 89 K CB 1.095 33.536 32.500 -0.097 0.000 1.077 89 K HN -0.126 nan 8.250 nan 0.000 0.440 90 F N 1.964 121.862 119.950 -0.085 0.000 2.540 90 F HA 0.293 4.820 4.527 -0.000 0.000 0.317 90 F C -1.854 173.725 175.800 -0.368 0.000 1.104 90 F CA -2.327 55.546 58.000 -0.212 0.000 0.913 90 F CB 1.880 40.631 39.000 -0.414 0.000 1.170 90 F HN 0.259 nan 8.300 nan 0.000 0.450 91 P HA 0.094 nan 4.420 nan 0.000 0.268 91 P C 0.021 177.229 177.300 -0.154 0.000 1.485 91 P CA 0.194 63.232 63.100 -0.104 0.000 1.102 91 P CB 0.187 31.861 31.700 -0.043 0.000 1.501 92 H N 0.694 119.799 119.070 0.058 0.000 2.497 92 H HA 0.034 4.590 4.556 -0.000 0.000 0.282 92 H C 0.880 176.217 175.328 0.015 0.000 1.003 92 H CA 0.516 56.580 56.048 0.026 0.000 1.307 92 H CB 0.214 29.992 29.762 0.027 0.000 1.437 92 H HN 0.381 nan 8.280 nan 0.000 0.544 93 Q N 1.906 121.791 119.800 0.142 0.000 2.286 93 Q HA 0.168 4.508 4.340 -0.000 0.000 0.267 93 Q C -0.810 175.242 176.000 0.087 0.000 1.028 93 Q CA -0.090 55.787 55.803 0.122 0.000 0.901 93 Q CB 0.529 29.339 28.738 0.120 0.000 1.183 93 Q HN -0.046 nan 8.270 nan 0.000 0.392 94 V N 6.515 126.496 119.914 0.112 0.000 2.498 94 V HA 0.296 4.416 4.120 -0.000 0.000 0.279 94 V C 0.083 176.308 176.094 0.218 0.000 1.048 94 V CA -0.412 61.951 62.300 0.105 0.000 0.967 94 V CB 0.755 32.585 31.823 0.011 0.000 0.988 94 V HN 0.716 nan 8.190 nan 0.000 0.473 95 L N 5.943 127.217 121.223 0.083 0.000 2.334 95 L HA 0.704 5.044 4.340 -0.000 0.000 0.273 95 L C 0.149 177.064 176.870 0.076 0.000 1.013 95 L CA -0.757 54.114 54.840 0.052 0.000 0.816 95 L CB 1.704 43.596 42.059 -0.278 0.000 1.278 95 L HN 0.616 nan 8.230 nan 0.000 0.431 96 R N 0.830 121.407 120.500 0.128 0.000 3.006 96 R HA 0.763 5.103 4.340 -0.000 0.000 0.235 96 R C -1.141 175.245 176.300 0.143 0.000 1.362 96 R CA -0.973 55.157 56.100 0.050 0.000 1.067 96 R CB 1.821 32.017 30.300 -0.174 0.000 1.396 96 R HN 0.589 nan 8.270 nan 0.000 0.504 97 E N 0.535 120.757 120.200 0.036 0.000 2.388 97 E HA 0.085 4.435 4.350 -0.000 0.000 0.289 97 E C -1.692 174.898 176.600 -0.017 0.000 0.944 97 E CA -0.575 55.849 56.400 0.040 0.000 0.792 97 E CB 1.496 31.261 29.700 0.108 0.000 1.239 97 E HN 0.479 nan 8.360 nan 0.000 0.412 98 N N 4.015 122.694 118.700 -0.036 0.000 2.807 98 N HA 0.104 4.844 4.740 -0.000 0.000 0.259 98 N C -0.880 174.626 175.510 -0.005 0.000 1.149 98 N CA -0.090 52.943 53.050 -0.028 0.000 1.042 98 N CB 0.212 38.678 38.487 -0.035 0.000 1.367 98 N HN 0.415 nan 8.380 nan 0.000 0.516 112 G N 1.460 110.266 108.800 0.009 0.000 3.411 112 G HA2 0.186 4.146 3.960 -0.000 0.000 0.186 112 G HA3 0.186 4.146 3.960 -0.000 0.000 0.186 112 G C 1.000 175.904 174.900 0.007 0.000 1.766 112 G CA -0.090 45.014 45.100 0.006 0.000 0.971 112 G HN 0.363 nan 8.290 nan 0.000 0.590 113 M N 0.665 120.269 119.600 0.007 0.000 2.495 113 M HA 0.255 4.735 4.480 -0.000 0.000 0.237 113 M C 1.203 177.513 176.300 0.016 0.000 1.131 113 M CA -0.199 55.106 55.300 0.008 0.000 1.032 113 M CB -0.689 31.914 32.600 0.005 0.000 1.513 113 M HN 0.334 nan 8.290 nan 0.000 0.488 114 R N 1.157 121.666 120.500 0.017 0.000 2.590 114 R HA 0.293 4.633 4.340 -0.000 0.000 0.274 114 R C 0.439 176.757 176.300 0.031 0.000 1.061 114 R CA 0.735 56.848 56.100 0.021 0.000 1.081 114 R CB 0.405 30.715 30.300 0.017 0.000 0.984 114 R HN 0.303 nan 8.270 nan 0.000 0.448 115 A N 3.005 125.848 122.820 0.038 0.000 2.364 115 A HA -0.248 4.072 4.320 -0.000 0.000 0.288 115 A C 1.121 178.751 177.584 0.076 0.000 1.433 115 A CA 1.066 53.137 52.037 0.057 0.000 0.757 115 A CB -1.711 17.319 19.000 0.049 0.000 1.098 115 A HN 1.008 nan 8.150 nan 0.000 0.380 116 A N 0.124 122.990 122.820 0.077 0.000 2.067 116 A HA 0.349 4.669 4.320 -0.000 0.000 0.217 116 A C 0.735 178.370 177.584 0.085 0.000 1.156 116 A CA 0.644 52.719 52.037 0.063 0.000 0.683 116 A CB -0.171 18.850 19.000 0.036 0.000 0.808 116 A HN 1.597 nan 8.150 nan 0.000 0.455 117 F N 1.226 121.170 119.950 -0.010 0.000 2.604 117 F HA 0.277 4.804 4.527 -0.000 0.000 0.390 117 F C 1.200 177.002 175.800 0.002 0.000 1.053 117 F CA 0.383 58.374 58.000 -0.015 0.000 1.256 117 F CB 0.220 39.213 39.000 -0.012 0.000 0.996 117 F HN 0.162 nan 8.300 nan 0.000 0.564 118 G N 5.155 113.656 108.800 -0.498 0.000 2.547 118 G HA2 0.391 4.351 3.960 -0.000 0.000 0.291 118 G HA3 0.391 4.351 3.960 -0.000 0.000 0.291 118 G C -1.071 173.740 174.900 -0.148 0.000 1.211 118 G CA -0.916 44.033 45.100 -0.252 0.000 0.950 118 G HN 0.852 nan 8.290 nan 0.000 0.504 119 K N -0.838 119.545 120.400 -0.029 0.000 2.087 119 K HA 0.511 4.831 4.320 -0.000 0.000 0.255 119 K C -0.397 176.226 176.600 0.038 0.000 0.988 119 K CA -0.762 55.548 56.287 0.039 0.000 0.915 119 K CB 1.572 34.102 32.500 0.050 0.000 1.043 119 K HN 0.285 nan 8.250 nan 0.000 0.457 120 I N 2.734 123.351 120.570 0.078 0.000 2.533 120 I HA -0.068 4.102 4.170 -0.000 0.000 0.284 120 I C 0.896 177.041 176.117 0.048 0.000 1.109 120 I CA -0.237 61.111 61.300 0.081 0.000 1.412 120 I CB 1.137 39.194 38.000 0.095 0.000 1.396 120 I HN 0.675 nan 8.210 nan 0.000 0.543 121 V N 2.094 122.026 119.914 0.031 0.000 3.485 121 V HA 0.683 4.803 4.120 -0.000 0.000 0.280 121 V C 0.499 176.586 176.094 -0.011 0.000 1.495 121 V CA 0.455 62.765 62.300 0.017 0.000 1.018 121 V CB 0.037 31.881 31.823 0.035 0.000 0.818 121 V HN 0.882 nan 8.190 nan 0.000 0.436 122 G N 0.399 109.171 108.800 -0.048 0.000 2.427 122 G HA2 0.578 4.538 3.960 -0.000 0.000 0.306 122 G HA3 0.578 4.538 3.960 -0.000 0.000 0.306 122 G C -0.896 173.933 174.900 -0.118 0.000 1.280 122 G CA 0.264 45.327 45.100 -0.061 0.000 0.837 122 G HN 0.857 nan 8.290 nan 0.000 0.482 123 T N -2.759 111.707 114.554 -0.147 0.000 2.900 123 T HA 0.927 5.277 4.350 -0.000 0.000 0.303 123 T C -0.458 174.229 174.700 -0.022 0.000 1.142 123 T CA 0.042 62.067 62.100 -0.125 0.000 1.007 123 T CB 1.797 70.527 68.868 -0.229 0.000 1.156 123 T HN 2.251 nan 8.240 nan 0.000 0.490 124 A N 0.889 123.706 122.820 -0.006 0.000 2.572 124 A HA 0.964 5.284 4.320 -0.000 0.000 0.295 124 A C -0.603 176.997 177.584 0.026 0.000 1.072 124 A CA -0.796 51.255 52.037 0.022 0.000 0.691 124 A CB 1.368 20.381 19.000 0.021 0.000 1.291 124 A HN 1.651 nan 8.150 nan 0.000 0.404 125 A N 1.155 123.987 122.820 0.019 0.000 2.305 125 A HA 0.706 5.026 4.320 -0.000 0.000 0.322 125 A C 0.027 177.633 177.584 0.037 0.000 1.187 125 A CA -0.575 51.475 52.037 0.021 0.000 0.825 125 A CB 0.477 19.467 19.000 -0.017 0.000 1.164 125 A HN 0.743 nan 8.150 nan 0.000 0.498 126 R N 1.261 121.798 120.500 0.061 0.000 2.254 126 R HA 0.502 4.842 4.340 -0.000 0.000 0.318 126 R C -1.288 175.036 176.300 0.040 0.000 1.031 126 R CA -0.284 55.850 56.100 0.055 0.000 0.905 126 R CB 1.360 31.702 30.300 0.070 0.000 1.050 126 R HN 0.441 nan 8.270 nan 0.000 0.456 127 V N 4.266 124.194 119.914 0.025 0.000 2.443 127 V HA 0.149 4.269 4.120 -0.000 0.000 0.293 127 V C -0.226 175.876 176.094 0.013 0.000 1.021 127 V CA -1.025 61.282 62.300 0.012 0.000 0.848 127 V CB 1.657 33.475 31.823 -0.009 0.000 0.998 127 V HN 0.626 nan 8.190 nan 0.000 0.424 128 Q N 2.493 122.302 119.800 0.015 0.000 2.354 128 Q HA 0.558 4.898 4.340 -0.000 0.000 0.244 128 Q C 0.467 176.471 176.000 0.006 0.000 0.969 128 Q CA -0.151 55.660 55.803 0.013 0.000 0.885 128 Q CB 1.490 30.237 28.738 0.015 0.000 1.241 128 Q HN 0.902 nan 8.270 nan 0.000 0.461 129 A N 0.410 123.232 122.820 0.004 0.000 2.483 129 A HA 0.425 4.745 4.320 -0.000 0.000 0.238 129 A C 1.210 178.793 177.584 -0.001 0.000 1.070 129 A CA 0.808 52.844 52.037 -0.001 0.000 0.770 129 A CB -0.356 18.642 19.000 -0.003 0.000 1.008 129 A HN 0.996 nan 8.150 nan 0.000 0.497 130 G N 0.817 109.615 108.800 -0.004 0.000 2.225 130 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.254 130 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.254 130 G C 0.165 175.066 174.900 0.001 0.000 0.988 130 G CA 0.573 45.673 45.100 -0.001 0.000 0.625 130 G HN 0.885 nan 8.290 nan 0.000 0.527 131 E N 0.591 120.790 120.200 -0.001 0.000 2.371 131 E HA 0.427 4.777 4.350 -0.000 0.000 0.257 131 E C 0.272 176.864 176.600 -0.014 0.000 1.134 131 E CA -0.254 56.145 56.400 -0.002 0.000 0.919 131 E CB 0.337 30.036 29.700 -0.002 0.000 1.025 131 E HN 0.549 nan 8.360 nan 0.000 0.438 132 Q N 1.607 121.398 119.800 -0.015 0.000 2.303 132 Q HA 0.147 4.487 4.340 -0.000 0.000 0.257 132 Q C 0.228 176.186 176.000 -0.071 0.000 0.941 132 Q CA -0.293 55.491 55.803 -0.032 0.000 0.931 132 Q CB 1.457 30.188 28.738 -0.011 0.000 1.215 132 Q HN 0.408 nan 8.270 nan 0.000 0.437 133 L N 2.398 123.555 121.223 -0.111 0.000 2.084 133 L HA 0.251 4.591 4.340 -0.000 0.000 0.202 133 L C -0.411 176.210 176.870 -0.415 0.000 1.074 133 L CA 1.633 56.325 54.840 -0.246 0.000 0.757 133 L CB 0.370 42.303 42.059 -0.210 0.000 0.918 133 L HN 0.504 nan 8.230 nan 0.000 0.444 134 F N -1.355 118.458 119.950 -0.228 0.000 2.575 134 F HA 0.615 5.142 4.527 -0.000 0.000 0.330 134 F C -0.073 175.617 175.800 -0.183 0.000 1.056 134 F CA -0.689 57.175 58.000 -0.227 0.000 0.964 134 F CB 1.873 40.633 39.000 -0.399 0.000 1.258 134 F HN -0.412 nan 8.300 nan 0.000 0.484 135 T N 0.995 115.661 114.554 0.186 0.000 3.193 135 T HA 0.677 5.027 4.350 -0.000 0.000 0.332 135 T C -1.311 173.398 174.700 0.014 0.000 1.208 135 T CA -0.697 61.440 62.100 0.062 0.000 1.080 135 T CB 1.519 70.343 68.868 -0.072 0.000 1.180 135 T HN 0.786 nan 8.240 nan 0.000 0.469 136 A N 2.490 125.259 122.820 -0.086 0.000 2.384 136 A HA 0.926 5.246 4.320 -0.000 0.000 0.312 136 A C -1.926 175.346 177.584 -0.519 0.000 1.113 136 A CA -0.752 51.192 52.037 -0.156 0.000 0.779 136 A CB 1.126 20.078 19.000 -0.081 0.000 1.307 136 A HN 0.793 nan 8.150 nan 0.000 0.436 137 Y N 0.255 120.483 120.300 -0.120 0.000 2.327 137 Y HA 0.498 5.048 4.550 -0.000 0.000 0.325 137 Y C 0.333 175.999 175.900 -0.390 0.000 0.999 137 Y CA -0.851 57.106 58.100 -0.238 0.000 1.195 137 Y CB 1.558 39.790 38.460 -0.381 0.000 1.132 137 Y HN 0.963 nan 8.280 nan 0.000 0.455 138 C N 0.708 120.058 119.300 0.084 0.000 3.108 138 C HA 0.664 5.124 4.460 -0.000 0.000 0.321 138 C C -0.470 174.745 174.990 0.374 0.000 1.357 138 C CA -1.026 58.138 59.018 0.243 0.000 1.562 138 C CB 1.533 29.340 27.740 0.112 0.000 2.003 138 C HN 0.762 nan 8.230 nan 0.000 0.460 139 N N 0.582 119.478 118.700 0.327 0.000 2.445 139 N HA 0.239 4.979 4.740 -0.000 0.000 0.264 139 N C 1.302 176.885 175.510 0.122 0.000 1.227 139 N CA -0.379 52.791 53.050 0.201 0.000 0.963 139 N CB 1.184 39.757 38.487 0.143 0.000 1.188 139 N HN 0.655 nan 8.380 nan 0.000 0.491 140 V N 1.001 120.964 119.914 0.082 0.000 2.688 140 V HA -0.225 3.895 4.120 -0.000 0.000 0.256 140 V C 1.902 178.012 176.094 0.026 0.000 1.084 140 V CA 1.629 63.957 62.300 0.047 0.000 1.103 140 V CB -0.682 31.162 31.823 0.034 0.000 0.688 140 V HN 0.597 nan 8.190 nan 0.000 0.480 141 E N 0.425 120.648 120.200 0.039 0.000 2.006 141 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 141 E C 1.433 178.036 176.600 0.005 0.000 0.993 141 E CA 1.352 57.766 56.400 0.024 0.000 0.808 141 E CB -0.261 29.470 29.700 0.051 0.000 0.764 141 E HN 0.577 nan 8.360 nan 0.000 0.449 142 D N 0.725 121.166 120.400 0.068 0.000 2.348 142 D HA 0.012 4.652 4.640 -0.000 0.000 0.248 142 D C 1.244 177.544 176.300 0.000 0.000 1.142 142 D CA 0.292 54.350 54.000 0.097 0.000 0.904 142 D CB 0.040 40.941 40.800 0.169 0.000 0.901 142 D HN 0.149 nan 8.370 nan 0.000 0.523 143 A N 1.020 123.815 122.820 -0.041 0.000 1.902 143 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 143 A C 1.982 179.498 177.584 -0.114 0.000 1.181 143 A CA 1.050 53.048 52.037 -0.065 0.000 0.623 143 A CB -0.052 18.923 19.000 -0.042 0.000 0.818 143 A HN 0.025 nan 8.150 nan 0.000 0.443 144 E N -0.513 119.590 120.200 -0.162 0.000 2.482 144 E HA -0.071 4.279 4.350 -0.000 0.000 0.196 144 E C 1.371 177.877 176.600 -0.157 0.000 1.047 144 E CA 0.451 56.746 56.400 -0.175 0.000 0.869 144 E CB -0.318 29.264 29.700 -0.198 0.000 0.836 144 E HN 0.703 nan 8.360 nan 0.000 0.520 145 H N -0.269 118.750 119.070 -0.084 0.000 2.448 145 H HA 0.038 4.594 4.556 -0.000 0.000 0.292 145 H C 2.095 177.336 175.328 -0.146 0.000 1.035 145 H CA 0.567 56.572 56.048 -0.071 0.000 1.349 145 H CB -0.016 29.680 29.762 -0.109 0.000 1.425 145 H HN 0.030 nan 8.280 nan 0.000 0.539 146 V N 1.077 120.901 119.914 -0.151 0.000 2.488 146 V HA -0.133 3.987 4.120 -0.000 0.000 0.246 146 V C 1.894 177.633 176.094 -0.590 0.000 1.046 146 V CA 1.407 63.440 62.300 -0.445 0.000 1.053 146 V CB -0.119 31.402 31.823 -0.503 0.000 0.679 146 V HN 0.210 nan 8.190 nan 0.000 0.458 147 K N -0.158 120.037 120.400 -0.343 0.000 2.147 147 K HA -0.222 4.098 4.320 -0.000 0.000 0.205 147 K C 2.066 178.556 176.600 -0.183 0.000 1.049 147 K CA 1.787 57.938 56.287 -0.226 0.000 0.936 147 K CB -0.068 32.367 32.500 -0.108 0.000 0.722 147 K HN 0.484 nan 8.250 nan 0.000 0.446 148 E N 0.793 120.884 120.200 -0.182 0.000 2.158 148 E HA -0.024 4.326 4.350 -0.000 0.000 0.191 148 E C 1.694 178.087 176.600 -0.346 0.000 0.982 148 E CA 0.986 57.246 56.400 -0.233 0.000 0.823 148 E CB -0.016 29.572 29.700 -0.187 0.000 0.766 148 E HN 0.254 nan 8.360 nan 0.000 0.468 149 A N -0.109 122.544 122.820 -0.278 0.000 1.972 149 A HA -0.099 4.221 4.320 -0.000 0.000 0.219 149 A C 2.085 179.599 177.584 -0.117 0.000 1.169 149 A CA 1.070 52.968 52.037 -0.230 0.000 0.635 149 A CB -0.823 18.054 19.000 -0.205 0.000 0.810 149 A HN 0.418 nan 8.150 nan 0.000 0.446 150 F N -1.242 118.529 119.950 -0.298 0.000 2.293 150 F HA -0.041 4.486 4.527 -0.000 0.000 0.297 150 F C 2.634 178.123 175.800 -0.518 0.000 1.089 150 F CA 0.613 58.424 58.000 -0.315 0.000 1.377 150 F CB -0.086 38.820 39.000 -0.156 0.000 1.051 150 F HN 0.184 nan 8.300 nan 0.000 0.511 151 R N 1.225 121.485 120.500 -0.401 0.000 2.091 151 R HA -0.153 4.187 4.340 -0.000 0.000 0.238 151 R C 2.182 177.942 176.300 -0.901 0.000 1.136 151 R CA 1.382 56.916 56.100 -0.943 0.000 0.959 151 R CB -0.172 29.860 30.300 -0.446 0.000 0.856 151 R HN 0.238 nan 8.270 nan 0.000 0.437 152 R N -0.503 119.706 120.500 -0.485 0.000 2.148 152 R HA -0.021 4.319 4.340 -0.000 0.000 0.223 152 R C 2.210 178.343 176.300 -0.278 0.000 1.088 152 R CA 1.001 56.899 56.100 -0.337 0.000 0.985 152 R CB -0.129 30.006 30.300 -0.276 0.000 0.880 152 R HN 0.223 nan 8.270 nan 0.000 0.451 153 A N 1.359 124.003 122.820 -0.294 0.000 1.872 153 A HA -0.174 4.146 4.320 -0.000 0.000 0.214 153 A C 1.898 179.429 177.584 -0.087 0.000 1.187 153 A CA 1.081 52.982 52.037 -0.227 0.000 0.614 153 A CB -0.651 18.127 19.000 -0.370 0.000 0.826 153 A HN 0.510 nan 8.150 nan 0.000 0.442 154 Y N -0.483 119.784 120.300 -0.056 0.000 2.632 154 Y HA 0.119 4.669 4.550 -0.000 0.000 0.301 154 Y C 1.309 177.197 175.900 -0.021 0.000 1.172 154 Y CA 0.204 58.286 58.100 -0.028 0.000 1.328 154 Y CB -1.094 37.352 38.460 -0.024 0.000 1.016 154 Y HN 0.229 nan 8.280 nan 0.000 0.529 155 N N 0.955 119.745 118.700 0.149 0.000 2.398 155 N HA -0.007 4.733 4.740 -0.000 0.000 0.188 155 N C 0.447 175.995 175.510 0.064 0.000 1.122 155 N CA 0.403 53.533 53.050 0.134 0.000 0.866 155 N CB 0.093 38.583 38.487 0.005 0.000 0.970 155 N HN 0.532 nan 8.380 nan 0.000 0.462 156 K N 0.492 120.921 120.400 0.048 0.000 2.506 156 K HA 0.272 4.592 4.320 -0.000 0.000 0.204 156 K C -0.084 176.543 176.600 0.045 0.000 1.045 156 K CA -0.005 56.300 56.287 0.029 0.000 1.074 156 K CB 0.852 33.352 32.500 -0.000 0.000 0.842 156 K HN 0.159 nan 8.250 nan 0.000 0.514 157 I N -3.805 116.806 120.570 0.069 0.000 2.647 157 I HA 0.338 4.508 4.170 -0.000 0.000 0.295 157 I C 0.948 177.097 176.117 0.052 0.000 1.078 157 I CA -0.855 60.482 61.300 0.062 0.000 1.048 157 I CB 2.046 40.094 38.000 0.080 0.000 1.239 157 I HN -0.230 nan 8.210 nan 0.000 0.421 158 T N 3.109 117.686 114.554 0.038 0.000 2.564 158 T HA -0.110 4.240 4.350 -0.000 0.000 0.264 158 T C -1.024 173.685 174.700 0.016 0.000 1.100 158 T CA 2.150 64.267 62.100 0.028 0.000 1.171 158 T CB -1.549 67.336 68.868 0.028 0.000 0.863 158 T HN 0.698 nan 8.240 nan 0.000 0.430 159 P HA 0.279 nan 4.420 nan 0.000 0.274 159 P C -0.677 176.600 177.300 -0.040 0.000 1.260 159 P CA -0.112 62.981 63.100 -0.012 0.000 0.793 159 P CB 0.550 32.245 31.700 -0.009 0.000 1.048 160 S N -0.787 114.869 115.700 -0.074 0.000 2.585 160 S HA 0.447 4.917 4.470 -0.000 0.000 0.277 160 S C -0.065 174.445 174.600 -0.150 0.000 1.241 160 S CA -0.346 57.762 58.200 -0.153 0.000 1.041 160 S CB 0.225 63.341 63.200 -0.140 0.000 0.987 160 S HN 0.495 nan 8.310 nan 0.000 0.512 161 C N 1.655 120.803 119.300 -0.253 0.000 2.889 161 C HA 0.648 5.108 4.460 -0.000 0.000 0.307 161 C C -0.088 174.815 174.990 -0.145 0.000 1.251 161 C CA -1.143 57.790 59.018 -0.141 0.000 1.593 161 C CB 1.458 29.184 27.740 -0.024 0.000 2.104 161 C HN 0.849 nan 8.230 nan 0.000 0.476 162 R N 0.783 121.259 120.500 -0.041 0.000 2.589 162 R HA 0.680 5.020 4.340 -0.000 0.000 0.293 162 R C -1.192 175.151 176.300 0.073 0.000 0.963 162 R CA -0.446 55.654 56.100 -0.000 0.000 0.905 162 R CB 1.212 31.513 30.300 0.002 0.000 1.144 162 R HN 0.606 nan 8.270 nan 0.000 0.459 163 I N 2.127 122.772 120.570 0.125 0.000 2.377 163 I HA 0.087 4.257 4.170 -0.000 0.000 0.282 163 I C -0.154 176.044 176.117 0.135 0.000 1.091 163 I CA -0.300 61.121 61.300 0.201 0.000 1.207 163 I CB 0.546 38.701 38.000 0.259 0.000 1.429 163 I HN 0.454 nan 8.210 nan 0.000 0.491 164 D N 4.081 124.546 120.400 0.109 0.000 2.256 164 D HA 0.100 4.740 4.640 -0.000 0.000 0.250 164 D C -0.408 175.939 176.300 0.079 0.000 1.093 164 D CA 0.058 54.103 54.000 0.074 0.000 0.882 164 D CB 1.799 42.630 40.800 0.051 0.000 1.185 164 D HN 0.276 nan 8.370 nan 0.000 0.437 165 S N 2.413 118.147 115.700 0.056 0.000 2.423 165 S HA 0.329 4.799 4.470 -0.000 0.000 0.317 165 S C 0.406 175.030 174.600 0.040 0.000 1.065 165 S CA -0.594 57.633 58.200 0.045 0.000 1.111 165 S CB 0.544 63.764 63.200 0.032 0.000 0.968 165 S HN 0.435 nan 8.310 nan 0.000 0.474 166 S N 5.347 121.071 115.700 0.040 0.000 2.078 166 S HA 0.286 4.756 4.470 -0.000 0.000 0.194 166 S C -2.332 172.300 174.600 0.053 0.000 1.346 166 S CA -0.538 57.690 58.200 0.046 0.000 1.309 166 S CB -0.910 62.318 63.200 0.047 0.000 0.721 166 S HN 0.555 nan 8.310 nan 0.000 0.396 167 P HA 0.280 nan 4.420 nan 0.000 0.255 167 P C -1.354 175.988 177.300 0.070 0.000 1.173 167 P CA 0.831 63.977 63.100 0.076 0.000 0.780 167 P CB 0.005 31.768 31.700 0.105 0.000 0.758 168 A N 3.823 126.676 122.820 0.054 0.000 1.677 168 A HA 0.447 4.767 4.320 -0.000 0.000 0.266 168 A C 0.431 178.036 177.584 0.033 0.000 1.270 168 A CA -0.214 51.851 52.037 0.046 0.000 0.989 168 A CB -0.374 18.651 19.000 0.040 0.000 1.101 168 A HN 0.458 nan 8.150 nan 0.000 0.456 169 G N 0.679 109.498 108.800 0.032 0.000 4.125 169 G HA2 0.379 4.339 3.960 -0.000 0.000 0.301 169 G HA3 0.379 4.339 3.960 -0.000 0.000 0.301 169 G C -0.077 174.835 174.900 0.020 0.000 1.273 169 G CA -0.250 44.864 45.100 0.024 0.000 1.095 169 G HN 0.651 nan 8.290 nan 0.000 0.582 170 N N 0.869 119.580 118.700 0.019 0.000 3.040 170 N HA 0.465 5.205 4.740 -0.000 0.000 0.305 170 N C 0.374 175.889 175.510 0.008 0.000 1.611 170 N CA -0.413 52.646 53.050 0.014 0.000 1.049 170 N CB 1.378 39.875 38.487 0.016 0.000 1.342 170 N HN 0.312 nan 8.380 nan 0.000 0.497 171 A N 0.000 122.824 122.820 0.007 0.000 2.254 171 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 171 A CA 0.000 52.039 52.037 0.003 0.000 0.836 171 A CB 0.000 19.003 19.000 0.005 0.000 0.831 171 A HN 0.000 nan 8.150 nan 0.000 0.486