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 1vq7_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 0.000 176.655 176.600 0.092 0.000 0.988 1 K CA 0.000 56.337 56.287 0.083 0.000 0.838 1 K CB 0.000 32.584 32.500 0.140 0.000 1.064 2 P HA 0.083 nan 4.420 nan 0.000 0.267 2 P C 0.199 177.552 177.300 0.088 0.000 1.200 2 P CA -0.159 62.972 63.100 0.051 0.000 0.772 2 P CB 0.623 32.332 31.700 0.015 0.000 0.855 3 A N 1.653 124.522 122.820 0.081 0.000 2.119 3 A HA -0.088 4.232 4.320 -0.000 0.000 0.216 3 A C 2.016 179.637 177.584 0.061 0.000 1.152 3 A CA 1.178 53.284 52.037 0.115 0.000 0.708 3 A CB -1.199 17.850 19.000 0.080 0.000 0.805 3 A HN 0.613 nan 8.150 nan 0.000 0.460 4 S N -0.296 115.410 115.700 0.011 0.000 2.440 4 S HA -0.180 4.290 4.470 -0.000 0.000 0.238 4 S C 1.773 176.317 174.600 -0.094 0.000 1.010 4 S CA 1.629 59.812 58.200 -0.028 0.000 0.972 4 S CB -0.607 62.574 63.200 -0.032 0.000 0.774 4 S HN 0.559 nan 8.310 nan 0.000 0.501 5 M N -0.622 118.881 119.600 -0.161 0.000 2.349 5 M HA 0.132 4.612 4.480 -0.000 0.000 0.266 5 M C 0.839 176.725 176.300 -0.689 0.000 1.076 5 M CA 1.205 56.229 55.300 -0.460 0.000 1.126 5 M CB -0.057 32.158 32.600 -0.642 0.000 1.392 5 M HN 0.420 nan 8.290 nan 0.000 0.440 6 Y N -1.481 118.819 120.300 0.001 0.000 2.499 6 Y HA 0.198 4.748 4.550 -0.000 0.000 0.253 6 Y C 1.998 177.905 175.900 0.010 0.000 1.105 6 Y CA -0.540 57.564 58.100 0.007 0.000 1.240 6 Y CB -0.005 38.466 38.460 0.018 0.000 1.289 6 Y HN 0.103 nan 8.280 nan 0.000 0.534 7 R N 0.518 121.088 120.500 0.115 0.000 2.152 7 R HA -0.051 4.289 4.340 -0.000 0.000 0.232 7 R C -0.567 175.764 176.300 0.052 0.000 1.117 7 R CA 1.157 57.303 56.100 0.076 0.000 0.981 7 R CB -0.529 29.799 30.300 0.046 0.000 0.870 7 R HN 0.129 nan 8.270 nan 0.000 0.451 8 D N 1.472 121.893 120.400 0.035 0.000 2.341 8 D HA 0.148 4.788 4.640 -0.000 0.000 0.245 8 D C 0.246 176.569 176.300 0.037 0.000 1.106 8 D CA -0.072 53.942 54.000 0.023 0.000 0.905 8 D CB 1.426 42.227 40.800 0.002 0.000 1.202 8 D HN 0.158 nan 8.370 nan 0.000 0.426 9 I N 1.820 122.409 120.570 0.031 0.000 2.966 9 I HA 0.006 4.176 4.170 -0.000 0.000 0.323 9 I C 0.633 176.768 176.117 0.030 0.000 1.253 9 I CA -0.133 61.190 61.300 0.039 0.000 1.089 9 I CB 0.020 38.042 38.000 0.037 0.000 1.812 9 I HN 0.255 nan 8.210 nan 0.000 0.534 10 D N 1.329 121.743 120.400 0.024 0.000 2.462 10 D HA 0.128 4.768 4.640 -0.000 0.000 0.221 10 D C 0.290 176.599 176.300 0.016 0.000 1.173 10 D CA -0.205 53.804 54.000 0.015 0.000 0.831 10 D CB 0.568 41.370 40.800 0.003 0.000 1.001 10 D HN 0.240 nan 8.370 nan 0.000 0.499 11 K N 0.864 121.281 120.400 0.028 0.000 2.281 11 K HA 0.517 4.837 4.320 -0.000 0.000 0.242 11 K C -2.627 174.001 176.600 0.047 0.000 0.971 11 K CA -1.804 54.499 56.287 0.026 0.000 0.834 11 K CB 1.730 34.241 32.500 0.018 0.000 1.181 11 K HN -0.135 nan 8.250 nan 0.000 0.435 12 P HA -0.025 nan 4.420 nan 0.000 0.269 12 P C -1.095 176.276 177.300 0.118 0.000 1.217 12 P CA -0.196 62.949 63.100 0.075 0.000 0.783 12 P CB 0.401 32.146 31.700 0.076 0.000 0.898 13 A N 1.848 124.740 122.820 0.120 0.000 2.488 13 A HA 0.161 4.481 4.320 -0.000 0.000 0.249 13 A C -0.855 176.871 177.584 0.237 0.000 1.083 13 A CA 0.344 52.468 52.037 0.145 0.000 0.768 13 A CB -0.762 18.298 19.000 0.099 0.000 1.017 13 A HN 0.551 nan 8.150 nan 0.000 0.496 14 Y N 3.005 123.351 120.300 0.078 0.000 2.681 14 Y HA 0.402 4.952 4.550 -0.000 0.000 0.347 14 Y C 0.952 176.906 175.900 0.091 0.000 1.029 14 Y CA -0.151 58.006 58.100 0.095 0.000 1.279 14 Y CB 1.200 39.720 38.460 0.101 0.000 1.096 14 Y HN 0.731 nan 8.280 nan 0.000 0.580 15 T N -0.670 113.859 114.554 -0.042 0.000 3.130 15 T HA 0.271 4.621 4.350 -0.000 0.000 0.288 15 T C 0.259 174.903 174.700 -0.094 0.000 0.936 15 T CA -0.373 61.685 62.100 -0.070 0.000 0.897 15 T CB 0.038 68.915 68.868 0.015 0.000 1.178 15 T HN 0.225 nan 8.240 nan 0.000 0.543 16 R N 2.849 123.305 120.500 -0.074 0.000 2.459 16 R HA 0.281 4.621 4.340 -0.000 0.000 0.301 16 R C 1.034 177.269 176.300 -0.108 0.000 1.286 16 R CA -0.195 55.892 56.100 -0.021 0.000 1.046 16 R CB -0.386 30.042 30.300 0.214 0.000 1.071 16 R HN 0.487 nan 8.270 nan 0.000 0.512 17 R N 1.530 121.947 120.500 -0.138 0.000 2.341 17 R HA -0.118 4.222 4.340 -0.000 0.000 0.213 17 R C 1.087 177.270 176.300 -0.196 0.000 1.082 17 R CA 0.886 56.899 56.100 -0.145 0.000 1.017 17 R CB 0.244 30.480 30.300 -0.107 0.000 0.860 17 R HN 0.576 nan 8.270 nan 0.000 0.473 18 E N -0.241 119.748 120.200 -0.350 0.000 2.481 18 E HA -0.138 4.212 4.350 -0.000 0.000 0.195 18 E C 0.444 176.675 176.600 -0.615 0.000 1.047 18 E CA 0.867 56.955 56.400 -0.520 0.000 0.867 18 E CB 0.036 29.311 29.700 -0.709 0.000 0.858 18 E HN 0.534 nan 8.360 nan 0.000 0.513 19 Y N 0.341 120.620 120.300 -0.034 0.000 2.527 19 Y HA 0.415 4.965 4.550 -0.000 0.000 0.247 19 Y C 0.721 176.619 175.900 -0.003 0.000 1.138 19 Y CA -0.514 57.579 58.100 -0.011 0.000 1.228 19 Y CB 0.989 39.451 38.460 0.003 0.000 1.252 19 Y HN -0.141 nan 8.280 nan 0.000 0.531 20 I N 1.242 121.833 120.570 0.036 0.000 2.436 20 I HA 0.392 4.562 4.170 -0.000 0.000 0.289 20 I C -0.363 175.755 176.117 0.002 0.000 1.010 20 I CA -0.769 60.541 61.300 0.017 0.000 1.098 20 I CB 2.128 40.038 38.000 -0.150 0.000 1.266 20 I HN -0.033 nan 8.210 nan 0.000 0.434 21 T N 0.730 115.310 114.554 0.043 0.000 2.907 21 T HA 0.691 5.041 4.350 -0.000 0.000 0.292 21 T C 0.477 175.197 174.700 0.033 0.000 1.043 21 T CA -0.133 61.982 62.100 0.024 0.000 1.003 21 T CB 1.890 70.775 68.868 0.029 0.000 1.084 21 T HN 1.120 nan 8.240 nan 0.000 0.483 22 G N 1.790 110.599 108.800 0.016 0.000 2.165 22 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.226 22 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.226 22 G C -0.038 174.866 174.900 0.007 0.000 1.035 22 G CA -0.174 44.937 45.100 0.017 0.000 0.744 22 G HN 1.003 nan 8.290 nan 0.000 0.501 23 I N 1.423 121.986 120.570 -0.011 0.000 2.452 23 I HA 0.220 4.390 4.170 -0.000 0.000 0.287 23 I C -1.281 174.810 176.117 -0.044 0.000 1.079 23 I CA -1.759 59.522 61.300 -0.032 0.000 1.387 23 I CB 0.645 38.614 38.000 -0.051 0.000 1.404 23 I HN -0.054 nan 8.210 nan 0.000 0.522 24 P HA 0.091 nan 4.420 nan 0.000 0.269 24 P C 0.251 177.495 177.300 -0.093 0.000 1.209 24 P CA -0.212 62.856 63.100 -0.054 0.000 0.776 24 P CB 0.516 32.188 31.700 -0.045 0.000 0.876 25 G N 1.128 109.903 108.800 -0.042 0.000 2.594 25 G HA2 0.276 4.236 3.960 -0.000 0.000 0.243 25 G HA3 0.276 4.236 3.960 -0.000 0.000 0.243 25 G C -0.064 174.804 174.900 -0.053 0.000 1.229 25 G CA -0.282 44.797 45.100 -0.034 0.000 0.843 25 G HN 0.516 nan 8.290 nan 0.000 0.578 26 S N -0.577 115.107 115.700 -0.028 0.000 2.565 26 S HA 0.195 4.665 4.470 -0.000 0.000 0.276 26 S C 1.189 175.927 174.600 0.229 0.000 1.326 26 S CA -0.483 57.759 58.200 0.071 0.000 1.045 26 S CB 0.828 64.067 63.200 0.065 0.000 0.918 26 S HN 0.539 nan 8.310 nan 0.000 0.505 27 K N 3.126 123.773 120.400 0.411 0.000 2.393 27 K HA 0.259 4.579 4.320 -0.000 0.000 0.193 27 K C -0.121 176.522 176.600 0.072 0.000 1.026 27 K CA 0.148 56.524 56.287 0.149 0.000 1.064 27 K CB -0.017 32.489 32.500 0.011 0.000 0.833 27 K HN 0.630 nan 8.250 nan 0.000 0.521 28 I N 1.853 122.474 120.570 0.084 0.000 2.578 28 I HA -0.074 4.096 4.170 -0.000 0.000 0.286 28 I C 1.451 177.586 176.117 0.030 0.000 1.126 28 I CA -0.338 60.962 61.300 0.000 0.000 1.380 28 I CB 0.998 38.952 38.000 -0.076 0.000 1.408 28 I HN 0.132 nan 8.210 nan 0.000 0.532 29 A N 6.305 129.133 122.820 0.013 0.000 1.898 29 A HA -0.087 4.233 4.320 -0.000 0.000 0.216 29 A C 0.785 178.407 177.584 0.064 0.000 1.181 29 A CA 1.306 53.366 52.037 0.038 0.000 0.620 29 A CB -0.059 18.955 19.000 0.024 0.000 0.819 29 A HN 0.819 nan 8.150 nan 0.000 0.442 30 Q N -3.906 115.918 119.800 0.039 0.000 2.482 30 Q HA 0.558 4.898 4.340 -0.000 0.000 0.286 30 Q C -0.824 175.193 176.000 0.029 0.000 1.007 30 Q CA -0.561 55.301 55.803 0.099 0.000 0.801 30 Q CB 1.234 30.022 28.738 0.084 0.000 1.455 30 Q HN 0.392 nan 8.270 nan 0.000 0.398 31 H N -0.519 118.570 119.070 0.032 0.000 2.750 31 H HA 0.312 4.868 4.556 -0.000 0.000 0.263 31 H C -0.653 174.727 175.328 0.086 0.000 0.964 31 H CA 0.223 56.272 56.048 0.000 0.000 1.205 31 H CB 0.930 30.630 29.762 -0.102 0.000 1.454 31 H HN 0.164 nan 8.280 nan 0.000 0.503 32 K N 1.082 121.602 120.400 0.200 0.000 2.535 32 K HA 0.444 4.764 4.320 -0.000 0.000 0.253 32 K C -1.030 175.639 176.600 0.115 0.000 0.953 32 K CA -0.266 56.120 56.287 0.164 0.000 0.863 32 K CB 2.328 34.920 32.500 0.153 0.000 1.111 32 K HN -0.013 nan 8.250 nan 0.000 0.431 33 M N 0.494 120.164 119.600 0.116 0.000 2.821 33 M HA 0.568 5.048 4.480 -0.000 0.000 0.304 33 M C 0.778 177.082 176.300 0.007 0.000 1.233 33 M CA -0.180 55.169 55.300 0.081 0.000 0.851 33 M CB 1.854 34.528 32.600 0.123 0.000 1.723 33 M HN 0.818 nan 8.290 nan 0.000 0.493 34 G N 0.781 109.507 108.800 -0.123 0.000 2.509 34 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.256 34 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.256 34 G C -0.644 174.073 174.900 -0.306 0.000 1.152 34 G CA -0.565 44.208 45.100 -0.547 0.000 0.951 34 G HN 0.677 nan 8.290 nan 0.000 0.559 35 R N 1.506 121.842 120.500 -0.272 0.000 2.522 35 R HA 0.310 4.650 4.340 -0.000 0.000 0.290 35 R C 1.389 177.669 176.300 -0.033 0.000 1.216 35 R CA 0.216 56.251 56.100 -0.108 0.000 1.250 35 R CB 0.581 30.847 30.300 -0.057 0.000 1.143 35 R HN 0.678 nan 8.270 nan 0.000 0.553 36 K N 0.750 121.138 120.400 -0.021 0.000 2.555 36 K HA -0.094 4.226 4.320 -0.000 0.000 0.193 36 K C 0.872 177.480 176.600 0.014 0.000 1.032 36 K CA 0.845 57.138 56.287 0.010 0.000 1.004 36 K CB 0.331 32.846 32.500 0.025 0.000 0.804 36 K HN 0.431 nan 8.250 nan 0.000 0.496 37 Q N 1.038 120.842 119.800 0.007 0.000 2.302 37 Q HA 0.042 4.382 4.340 -0.000 0.000 0.202 37 Q C 0.389 176.395 176.000 0.010 0.000 0.936 37 Q CA 0.495 56.301 55.803 0.007 0.000 0.886 37 Q CB 0.257 28.995 28.738 -0.000 0.000 0.986 37 Q HN 0.250 nan 8.270 nan 0.000 0.487 38 K N 1.404 121.819 120.400 0.025 0.000 2.154 38 K HA 0.052 4.372 4.320 -0.000 0.000 0.264 38 K C -0.754 175.877 176.600 0.051 0.000 1.008 38 K CA -0.331 55.979 56.287 0.039 0.000 0.937 38 K CB 0.777 33.325 32.500 0.079 0.000 1.002 38 K HN -0.114 nan 8.250 nan 0.000 0.469 39 D N 1.820 122.239 120.400 0.031 0.000 2.225 39 D HA 0.107 4.746 4.640 -0.000 0.000 0.249 39 D C 0.726 177.033 176.300 0.011 0.000 1.052 39 D CA -0.067 53.934 54.000 0.000 0.000 0.909 39 D CB 1.783 42.574 40.800 -0.015 0.000 1.186 39 D HN 0.678 nan 8.370 nan 0.000 0.431 40 A N 2.235 124.952 122.820 -0.172 0.000 1.986 40 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 40 A C 1.472 178.974 177.584 -0.138 0.000 1.171 40 A CA 1.390 53.127 52.037 -0.501 0.000 0.640 40 A CB -0.160 18.215 19.000 -1.041 0.000 0.811 40 A HN 0.519 nan 8.150 nan 0.000 0.451 41 D N 0.181 120.553 120.400 -0.047 0.000 2.348 41 D HA -0.078 4.562 4.640 -0.000 0.000 0.216 41 D C 0.268 176.596 176.300 0.047 0.000 0.970 41 D CA 0.782 54.797 54.000 0.025 0.000 0.889 41 D CB -0.235 40.568 40.800 0.006 0.000 0.912 41 D HN 0.418 nan 8.370 nan 0.000 0.524 42 D N -0.212 120.206 120.400 0.030 0.000 2.352 42 D HA -0.042 4.598 4.640 -0.000 0.000 0.232 42 D C -0.140 176.017 176.300 -0.239 0.000 1.055 42 D CA 0.317 54.251 54.000 -0.110 0.000 0.891 42 D CB -0.061 40.619 40.800 -0.199 0.000 0.897 42 D HN 0.290 nan 8.370 nan 0.000 0.529 43 Y N -0.496 119.826 120.300 0.037 0.000 2.393 43 Y HA 0.283 4.833 4.550 -0.000 0.000 0.341 43 Y C -1.443 174.515 175.900 0.097 0.000 0.988 43 Y CA -2.112 56.041 58.100 0.089 0.000 1.078 43 Y CB 1.735 40.295 38.460 0.167 0.000 1.203 43 Y HN -0.230 nan 8.280 nan 0.000 0.453 44 P HA -0.020 nan 4.420 nan 0.000 0.219 44 P C -0.524 176.875 177.300 0.165 0.000 1.154 44 P CA 0.857 64.048 63.100 0.150 0.000 0.826 44 P CB 0.508 32.270 31.700 0.102 0.000 0.795 45 V N 0.430 120.464 119.914 0.200 0.000 2.581 45 V HA 0.417 4.537 4.120 -0.000 0.000 0.303 45 V C -0.235 175.951 176.094 0.154 0.000 1.041 45 V CA -0.523 61.864 62.300 0.145 0.000 0.907 45 V CB 1.745 33.627 31.823 0.097 0.000 0.994 45 V HN -0.038 nan 8.190 nan 0.000 0.442 46 Q N 4.191 124.048 119.800 0.094 0.000 2.269 46 Q HA 0.620 4.960 4.340 -0.000 0.000 0.263 46 Q C -1.959 174.028 176.000 -0.022 0.000 0.983 46 Q CA -0.411 55.398 55.803 0.011 0.000 0.777 46 Q CB 1.913 30.728 28.738 0.128 0.000 1.273 46 Q HN 0.782 nan 8.270 nan 0.000 0.440 47 I N 1.801 122.335 120.570 -0.060 0.000 2.509 47 I HA 0.491 4.661 4.170 -0.000 0.000 0.293 47 I C -0.391 175.860 176.117 0.224 0.000 1.020 47 I CA -0.668 60.680 61.300 0.080 0.000 1.088 47 I CB 2.399 40.455 38.000 0.093 0.000 1.267 47 I HN 0.464 nan 8.210 nan 0.000 0.430 48 S N 4.838 120.648 115.700 0.184 0.000 2.600 48 S HA 0.653 5.123 4.470 -0.000 0.000 0.300 48 S C -0.939 173.596 174.600 -0.108 0.000 1.087 48 S CA -0.585 57.651 58.200 0.060 0.000 0.965 48 S CB 2.258 65.458 63.200 -0.000 0.000 1.089 48 S HN 0.416 nan 8.310 nan 0.000 0.496 49 L N 2.511 123.486 121.223 -0.413 0.000 2.272 49 L HA 0.623 4.962 4.340 -0.000 0.000 0.289 49 L C -1.408 175.362 176.870 -0.168 0.000 1.032 49 L CA -0.174 54.432 54.840 -0.389 0.000 0.810 49 L CB 0.335 42.027 42.059 -0.611 0.000 1.205 49 L HN 0.583 nan 8.230 nan 0.000 0.422 50 I N 5.631 126.150 120.570 -0.085 0.000 2.378 50 I HA 0.302 4.472 4.170 -0.000 0.000 0.291 50 I C -0.333 175.751 176.117 -0.054 0.000 0.992 50 I CA -1.016 60.248 61.300 -0.061 0.000 1.154 50 I CB 1.812 39.792 38.000 -0.034 0.000 1.315 50 I HN 0.222 nan 8.210 nan 0.000 0.448 51 V N 6.790 126.669 119.914 -0.058 0.000 2.521 51 V HA 0.008 4.128 4.120 -0.000 0.000 0.286 51 V C 1.225 177.294 176.094 -0.042 0.000 1.034 51 V CA 0.314 62.584 62.300 -0.050 0.000 1.045 51 V CB 0.711 32.503 31.823 -0.051 0.000 0.974 51 V HN 0.795 nan 8.190 nan 0.000 0.480 52 E N 3.412 123.584 120.200 -0.047 0.000 2.489 52 E HA 0.098 4.448 4.350 -0.000 0.000 0.193 52 E C 0.029 176.610 176.600 -0.032 0.000 1.057 52 E CA 0.279 56.654 56.400 -0.042 0.000 0.866 52 E CB 0.459 30.126 29.700 -0.055 0.000 0.916 52 E HN 0.749 nan 8.360 nan 0.000 0.500 53 E N 0.142 120.325 120.200 -0.028 0.000 2.356 53 E HA 0.217 4.567 4.350 -0.000 0.000 0.275 53 E C -1.131 175.461 176.600 -0.013 0.000 0.904 53 E CA -0.476 55.912 56.400 -0.019 0.000 0.757 53 E CB 2.054 31.742 29.700 -0.020 0.000 1.232 53 E HN -0.168 nan 8.360 nan 0.000 0.442 54 T N 1.766 116.316 114.554 -0.006 0.000 2.853 54 T HA 0.335 4.685 4.350 -0.000 0.000 0.298 54 T C 0.036 174.739 174.700 0.005 0.000 0.978 54 T CA -0.212 61.889 62.100 0.001 0.000 1.152 54 T CB 0.039 68.910 68.868 0.005 0.000 0.914 54 T HN 0.360 nan 8.240 nan 0.000 0.539 55 V N 1.366 121.285 119.914 0.008 0.000 3.253 55 V HA 0.602 4.722 4.120 -0.000 0.000 0.300 55 V C -1.666 174.443 176.094 0.026 0.000 1.398 55 V CA -1.349 60.961 62.300 0.016 0.000 1.067 55 V CB 2.211 34.040 31.823 0.010 0.000 1.102 55 V HN 0.665 nan 8.190 nan 0.000 0.455 56 Q N 1.232 121.057 119.800 0.040 0.000 2.322 56 Q HA 0.703 5.043 4.340 -0.000 0.000 0.265 56 Q C -1.482 174.547 176.000 0.047 0.000 0.985 56 Q CA -0.558 55.277 55.803 0.053 0.000 0.849 56 Q CB 2.462 31.250 28.738 0.083 0.000 1.274 56 Q HN 0.682 nan 8.270 nan 0.000 0.449 57 L N 3.315 124.556 121.223 0.029 0.000 2.294 57 L HA 0.491 4.831 4.340 -0.000 0.000 0.283 57 L C 0.197 177.083 176.870 0.027 0.000 1.015 57 L CA -0.786 54.065 54.840 0.018 0.000 0.831 57 L CB 0.933 42.983 42.059 -0.016 0.000 1.217 57 L HN 0.394 nan 8.230 nan 0.000 0.420 58 R N 2.130 122.651 120.500 0.035 0.000 2.679 58 R HA 0.005 4.345 4.340 -0.000 0.000 0.268 58 R C 1.372 177.702 176.300 0.051 0.000 1.044 58 R CA -0.391 55.740 56.100 0.051 0.000 1.105 58 R CB 0.554 30.862 30.300 0.013 0.000 0.989 58 R HN 0.666 nan 8.270 nan 0.000 0.447 59 H N 1.960 120.999 119.070 -0.051 0.000 2.422 59 H HA -0.099 4.457 4.556 -0.000 0.000 0.298 59 H C 1.574 176.879 175.328 -0.038 0.000 1.098 59 H CA 1.737 57.757 56.048 -0.047 0.000 1.315 59 H CB -0.446 29.293 29.762 -0.039 0.000 1.382 59 H HN 0.780 nan 8.280 nan 0.000 0.523 60 G N -0.008 108.442 108.800 -0.584 0.000 2.422 60 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.218 60 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.218 60 G C 1.972 176.767 174.900 -0.174 0.000 1.140 60 G CA 0.860 45.704 45.100 -0.427 0.000 0.775 60 G HN 0.542 nan 8.290 nan 0.000 0.545 61 S N -0.319 115.316 115.700 -0.109 0.000 2.377 61 S HA 0.013 4.483 4.470 -0.000 0.000 0.223 61 S C 2.347 176.938 174.600 -0.014 0.000 1.030 61 S CA 0.381 58.556 58.200 -0.041 0.000 0.970 61 S CB -0.158 63.034 63.200 -0.014 0.000 0.830 61 S HN 0.093 nan 8.310 nan 0.000 0.473 62 L N 1.900 123.107 121.223 -0.026 0.000 2.046 62 L HA -0.011 4.329 4.340 -0.000 0.000 0.208 62 L C 2.621 179.506 176.870 0.025 0.000 1.077 62 L CA 1.872 56.706 54.840 -0.009 0.000 0.747 62 L CB -1.745 40.267 42.059 -0.078 0.000 0.896 62 L HN 0.396 nan 8.230 nan 0.000 0.432 63 E N 0.093 120.277 120.200 -0.028 0.000 2.110 63 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 63 E C 2.152 178.743 176.600 -0.015 0.000 0.988 63 E CA 1.434 57.817 56.400 -0.028 0.000 0.804 63 E CB -0.030 29.638 29.700 -0.053 0.000 0.745 63 E HN 0.344 nan 8.360 nan 0.000 0.458 64 A N 0.241 123.050 122.820 -0.019 0.000 1.873 64 A HA -0.156 4.164 4.320 -0.000 0.000 0.215 64 A C 2.425 180.008 177.584 -0.002 0.000 1.186 64 A CA 2.285 54.312 52.037 -0.016 0.000 0.616 64 A CB -1.023 17.965 19.000 -0.019 0.000 0.823 64 A HN 0.430 nan 8.150 nan 0.000 0.442 65 S N -0.380 115.344 115.700 0.039 0.000 2.383 65 S HA -0.172 4.298 4.470 -0.000 0.000 0.227 65 S C 2.086 176.671 174.600 -0.025 0.000 1.026 65 S CA 1.174 59.409 58.200 0.058 0.000 0.981 65 S CB -0.488 62.825 63.200 0.189 0.000 0.818 65 S HN 0.560 nan 8.310 nan 0.000 0.472 66 R N 0.492 121.032 120.500 0.067 0.000 2.075 66 R HA 0.015 4.355 4.340 -0.000 0.000 0.232 66 R C 2.318 178.540 176.300 -0.129 0.000 1.126 66 R CA 1.298 57.340 56.100 -0.098 0.000 0.963 66 R CB -0.620 29.763 30.300 0.138 0.000 0.858 66 R HN 0.469 nan 8.270 nan 0.000 0.435 67 L N 1.006 122.195 121.223 -0.056 0.000 1.961 67 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 67 L C 2.485 179.318 176.870 -0.062 0.000 1.072 67 L CA 2.499 57.310 54.840 -0.048 0.000 0.749 67 L CB -0.877 41.164 42.059 -0.030 0.000 0.889 67 L HN 0.290 nan 8.230 nan 0.000 0.432 68 S N -0.752 114.911 115.700 -0.063 0.000 2.440 68 S HA -0.164 4.306 4.470 -0.000 0.000 0.238 68 S C 1.908 176.455 174.600 -0.088 0.000 1.010 68 S CA 1.074 59.234 58.200 -0.066 0.000 0.972 68 S CB -0.670 62.488 63.200 -0.069 0.000 0.774 68 S HN 0.522 nan 8.310 nan 0.000 0.501 69 A N 2.301 125.039 122.820 -0.137 0.000 1.850 69 A HA 0.074 4.394 4.320 -0.000 0.000 0.212 69 A C 2.246 179.751 177.584 -0.131 0.000 1.208 69 A CA 1.030 52.968 52.037 -0.165 0.000 0.609 69 A CB -1.084 17.742 19.000 -0.290 0.000 0.860 69 A HN 0.656 nan 8.150 nan 0.000 0.448 70 N N -0.434 118.186 118.700 -0.133 0.000 2.120 70 N HA -0.184 4.556 4.740 -0.000 0.000 0.188 70 N C 2.040 177.523 175.510 -0.045 0.000 1.024 70 N CA 1.143 54.148 53.050 -0.075 0.000 0.852 70 N CB -0.193 38.283 38.487 -0.020 0.000 1.003 70 N HN 0.452 nan 8.380 nan 0.000 0.424 71 R N -0.316 120.164 120.500 -0.033 0.000 2.127 71 R HA -0.202 4.138 4.340 -0.000 0.000 0.238 71 R C 2.092 178.377 176.300 -0.024 0.000 1.134 71 R CA 1.570 57.658 56.100 -0.020 0.000 0.975 71 R CB -0.277 30.015 30.300 -0.015 0.000 0.865 71 R HN 0.404 nan 8.270 nan 0.000 0.447 72 H N 0.163 119.156 119.070 -0.127 0.000 2.343 72 H HA 0.021 4.577 4.556 -0.000 0.000 0.303 72 H C 1.977 177.187 175.328 -0.197 0.000 1.068 72 H CA 1.640 57.600 56.048 -0.147 0.000 1.359 72 H CB -0.209 29.459 29.762 -0.155 0.000 1.402 72 H HN 0.092 nan 8.280 nan 0.000 0.515 73 L N -0.055 121.019 121.223 -0.249 0.000 2.079 73 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 73 L C 2.349 179.025 176.870 -0.323 0.000 1.081 73 L CA 1.272 55.842 54.840 -0.450 0.000 0.752 73 L CB -0.390 41.235 42.059 -0.724 0.000 0.896 73 L HN 0.386 nan 8.230 nan 0.000 0.433 74 I N -0.215 120.267 120.570 -0.146 0.000 2.233 74 I HA -0.288 3.882 4.170 -0.000 0.000 0.243 74 I C 2.644 178.687 176.117 -0.123 0.000 1.093 74 I CA 1.200 62.476 61.300 -0.041 0.000 1.380 74 I CB -0.266 37.737 38.000 0.004 0.000 1.067 74 I HN 0.221 nan 8.210 nan 0.000 0.413 75 K N 0.658 120.948 120.400 -0.184 0.000 2.209 75 K HA -0.182 4.138 4.320 -0.000 0.000 0.204 75 K C 1.728 178.154 176.600 -0.289 0.000 1.048 75 K CA 1.286 57.451 56.287 -0.203 0.000 0.940 75 K CB 0.222 32.606 32.500 -0.192 0.000 0.729 75 K HN 0.247 nan 8.250 nan 0.000 0.451 76 E N -0.256 119.680 120.200 -0.439 0.000 2.340 76 E HA 0.048 4.398 4.350 -0.000 0.000 0.198 76 E C 1.426 177.768 176.600 -0.429 0.000 0.961 76 E CA 0.426 56.490 56.400 -0.560 0.000 0.905 76 E CB 0.537 29.640 29.700 -0.994 0.000 0.884 76 E HN 0.315 nan 8.360 nan 0.000 0.491 77 L N -0.221 120.833 121.223 -0.282 0.000 2.766 77 L HA 0.356 4.696 4.340 -0.000 0.000 0.242 77 L C 0.670 177.534 176.870 -0.011 0.000 1.136 77 L CA 0.048 54.823 54.840 -0.108 0.000 0.933 77 L CB 0.377 42.435 42.059 -0.002 0.000 1.241 77 L HN 0.016 nan 8.230 nan 0.000 0.522 78 G N 0.992 109.767 108.800 -0.041 0.000 2.705 78 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.686 78 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.686 78 G C 0.275 175.192 174.900 0.029 0.000 1.285 78 G CA -0.358 44.735 45.100 -0.011 0.000 0.800 78 G HN 0.321 nan 8.290 nan 0.000 0.611 79 E N 0.399 120.604 120.200 0.010 0.000 2.284 79 E HA -0.144 4.206 4.350 -0.000 0.000 0.200 79 E C 1.331 177.938 176.600 0.011 0.000 1.008 79 E CA 1.672 58.081 56.400 0.015 0.000 0.829 79 E CB 0.064 29.764 29.700 0.000 0.000 0.744 79 E HN 0.672 nan 8.360 nan 0.000 0.491 80 E N -0.191 120.013 120.200 0.007 0.000 3.306 80 E HA 0.186 4.536 4.350 -0.000 0.000 0.197 80 E C -0.007 176.587 176.600 -0.010 0.000 0.980 80 E CA -0.431 55.956 56.400 -0.021 0.000 1.259 80 E CB 1.239 30.927 29.700 -0.019 0.000 1.112 80 E HN 0.105 nan 8.360 nan 0.000 0.458 81 G N 0.873 109.705 108.800 0.052 0.000 2.630 81 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.236 81 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.236 81 G C -0.245 174.704 174.900 0.082 0.000 1.248 81 G CA -0.262 44.919 45.100 0.134 0.000 0.844 81 G HN 0.127 nan 8.290 nan 0.000 0.588 82 D N 0.267 120.769 120.400 0.170 0.000 2.470 82 D HA 0.425 5.065 4.640 -0.000 0.000 0.226 82 D C -0.442 176.102 176.300 0.408 0.000 1.196 82 D CA 0.063 54.184 54.000 0.201 0.000 0.979 82 D CB -0.435 40.465 40.800 0.166 0.000 1.059 82 D HN 0.427 nan 8.370 nan 0.000 0.515 83 Y N -0.546 119.886 120.300 0.219 0.000 2.814 83 Y HA 0.427 4.977 4.550 -0.000 0.000 0.348 83 Y C -2.070 173.799 175.900 -0.053 0.000 1.245 83 Y CA -1.459 56.640 58.100 -0.002 0.000 1.086 83 Y CB 0.714 39.148 38.460 -0.043 0.000 1.373 83 Y HN 0.079 nan 8.280 nan 0.000 0.451 84 K N 2.183 122.565 120.400 -0.029 0.000 2.550 84 K HA 0.638 4.958 4.320 -0.000 0.000 0.252 84 K C -2.037 174.740 176.600 0.295 0.000 0.943 84 K CA -0.924 55.386 56.287 0.038 0.000 0.806 84 K CB 2.801 35.294 32.500 -0.011 0.000 1.289 84 K HN 0.969 nan 8.250 nan 0.000 0.435 85 M N 1.992 121.769 119.600 0.295 0.000 2.465 85 M HA 0.401 4.881 4.480 -0.000 0.000 0.316 85 M C -1.480 174.982 176.300 0.270 0.000 1.121 85 M CA -0.107 55.351 55.300 0.265 0.000 0.934 85 M CB 2.622 35.346 32.600 0.208 0.000 1.692 85 M HN 0.798 nan 8.290 nan 0.000 0.444 86 T N 4.540 119.277 114.554 0.305 0.000 2.841 86 T HA 0.538 4.888 4.350 -0.000 0.000 0.283 86 T C -1.340 173.551 174.700 0.319 0.000 1.000 86 T CA -0.602 61.676 62.100 0.296 0.000 0.977 86 T CB 1.565 70.613 68.868 0.300 0.000 0.979 86 T HN 0.598 nan 8.240 nan 0.000 0.446 87 L N 4.487 125.853 121.223 0.239 0.000 2.297 87 L HA 0.418 4.758 4.340 -0.000 0.000 0.277 87 L C 1.418 178.302 176.870 0.024 0.000 1.040 87 L CA -0.475 54.383 54.840 0.030 0.000 0.867 87 L CB 0.396 42.393 42.059 -0.103 0.000 1.244 87 L HN 0.597 nan 8.230 nan 0.000 0.433 88 R N 1.654 122.160 120.500 0.009 0.000 2.307 88 R HA 0.129 4.469 4.340 -0.000 0.000 0.199 88 R C -0.225 176.152 176.300 0.128 0.000 1.000 88 R CA 0.083 56.250 56.100 0.111 0.000 1.023 88 R CB -0.245 30.120 30.300 0.108 0.000 0.908 88 R HN 0.333 nan 8.270 nan 0.000 0.473 89 K N 1.323 121.701 120.400 -0.037 0.000 2.110 89 K HA 0.363 4.683 4.320 -0.000 0.000 0.263 89 K C -0.883 175.652 176.600 -0.108 0.000 0.975 89 K CA -0.672 55.625 56.287 0.017 0.000 0.895 89 K CB 0.951 33.410 32.500 -0.068 0.000 1.060 89 K HN -0.120 nan 8.250 nan 0.000 0.448 90 F N 2.336 122.276 119.950 -0.016 0.000 2.520 90 F HA 0.295 4.822 4.527 -0.000 0.000 0.322 90 F C -1.773 173.817 175.800 -0.350 0.000 1.103 90 F CA -2.383 55.512 58.000 -0.175 0.000 0.926 90 F CB 1.860 40.610 39.000 -0.416 0.000 1.154 90 F HN 0.284 nan 8.300 nan 0.000 0.453 91 P HA 0.058 nan 4.420 nan 0.000 0.256 91 P C 0.150 177.371 177.300 -0.132 0.000 1.688 91 P CA 0.273 63.324 63.100 -0.081 0.000 1.162 91 P CB -0.026 31.660 31.700 -0.022 0.000 1.870 92 H N 0.396 119.511 119.070 0.075 0.000 2.482 92 H HA 0.005 4.561 4.556 -0.000 0.000 0.286 92 H C 0.927 176.267 175.328 0.020 0.000 1.017 92 H CA 0.603 56.673 56.048 0.038 0.000 1.322 92 H CB 0.187 29.972 29.762 0.038 0.000 1.426 92 H HN 0.376 nan 8.280 nan 0.000 0.546 93 Q N 1.890 121.777 119.800 0.144 0.000 2.281 93 Q HA 0.176 4.516 4.340 -0.000 0.000 0.267 93 Q C -0.763 175.289 176.000 0.088 0.000 1.053 93 Q CA -0.121 55.756 55.803 0.123 0.000 0.905 93 Q CB 0.571 29.384 28.738 0.126 0.000 1.195 93 Q HN -0.048 nan 8.270 nan 0.000 0.398 94 V N 6.251 126.228 119.914 0.105 0.000 2.583 94 V HA 0.251 4.371 4.120 -0.000 0.000 0.287 94 V C 0.192 176.409 176.094 0.205 0.000 1.051 94 V CA -0.346 62.012 62.300 0.097 0.000 1.010 94 V CB 0.768 32.597 31.823 0.009 0.000 0.988 94 V HN 0.728 nan 8.190 nan 0.000 0.478 95 L N 5.687 126.953 121.223 0.072 0.000 2.331 95 L HA 0.696 5.036 4.340 -0.000 0.000 0.275 95 L C 0.137 177.030 176.870 0.038 0.000 1.022 95 L CA -0.710 54.144 54.840 0.023 0.000 0.812 95 L CB 1.611 43.504 42.059 -0.277 0.000 1.257 95 L HN 0.590 nan 8.230 nan 0.000 0.435 96 R N 0.898 121.443 120.500 0.074 0.000 2.919 96 R HA 0.705 5.045 4.340 -0.000 0.000 0.260 96 R C -1.204 175.163 176.300 0.113 0.000 1.067 96 R CA -0.941 55.161 56.100 0.004 0.000 1.003 96 R CB 2.419 32.579 30.300 -0.233 0.000 1.192 96 R HN 0.588 nan 8.270 nan 0.000 0.488 97 E N 0.887 121.105 120.200 0.030 0.000 2.347 97 E HA 0.099 4.449 4.350 -0.000 0.000 0.285 97 E C -1.647 174.947 176.600 -0.009 0.000 0.925 97 E CA -0.622 55.810 56.400 0.054 0.000 0.779 97 E CB 1.473 31.246 29.700 0.122 0.000 1.233 97 E HN 0.458 nan 8.360 nan 0.000 0.414 98 N N 4.279 122.964 118.700 -0.025 0.000 2.663 98 N HA 0.105 4.845 4.740 -0.000 0.000 0.250 98 N C -0.935 174.576 175.510 0.001 0.000 1.129 98 N CA -0.149 52.889 53.050 -0.021 0.000 0.995 98 N CB 0.254 38.723 38.487 -0.029 0.000 1.324 98 N HN 0.441 nan 8.380 nan 0.000 0.512 112 G N 1.560 110.366 108.800 0.011 0.000 2.607 112 G HA2 0.135 4.095 3.960 -0.000 0.000 0.162 112 G HA3 0.135 4.095 3.960 -0.000 0.000 0.162 112 G C 0.659 175.563 174.900 0.008 0.000 1.583 112 G CA 0.001 45.105 45.100 0.007 0.000 0.779 112 G HN 0.390 nan 8.290 nan 0.000 0.747 113 M N 1.269 120.873 119.600 0.008 0.000 2.371 113 M HA 0.379 4.859 4.480 -0.000 0.000 0.246 113 M C 0.964 177.274 176.300 0.017 0.000 1.103 113 M CA -0.320 54.986 55.300 0.010 0.000 1.010 113 M CB -0.159 32.444 32.600 0.005 0.000 1.457 113 M HN 0.259 nan 8.290 nan 0.000 0.486 114 R N 1.083 121.593 120.500 0.018 0.000 2.389 114 R HA 0.380 4.720 4.340 -0.000 0.000 0.295 114 R C 0.460 176.779 176.300 0.032 0.000 1.075 114 R CA 0.720 56.833 56.100 0.021 0.000 1.005 114 R CB 0.434 30.745 30.300 0.017 0.000 0.987 114 R HN 0.289 nan 8.270 nan 0.000 0.452 115 A N 3.138 125.981 122.820 0.039 0.000 2.511 115 A HA -0.251 4.069 4.320 -0.000 0.000 0.297 115 A C 1.115 178.748 177.584 0.081 0.000 1.476 115 A CA 1.033 53.105 52.037 0.059 0.000 0.757 115 A CB -1.788 17.242 19.000 0.051 0.000 1.072 115 A HN 1.017 nan 8.150 nan 0.000 0.413 116 A N -0.573 122.293 122.820 0.076 0.000 2.209 116 A HA 0.329 4.649 4.320 -0.000 0.000 0.212 116 A C 0.642 178.276 177.584 0.083 0.000 1.158 116 A CA 0.666 52.741 52.037 0.063 0.000 0.742 116 A CB -0.253 18.768 19.000 0.034 0.000 0.790 116 A HN 1.620 nan 8.150 nan 0.000 0.472 117 F N 1.873 121.816 119.950 -0.011 0.000 2.539 117 F HA 0.346 4.873 4.527 -0.000 0.000 0.393 117 F C 1.212 177.010 175.800 -0.002 0.000 1.032 117 F CA -0.139 57.849 58.000 -0.019 0.000 1.120 117 F CB -0.098 38.891 39.000 -0.018 0.000 1.014 117 F HN 0.167 nan 8.300 nan 0.000 0.546 118 G N 6.245 114.803 108.800 -0.403 0.000 2.664 118 G HA2 0.190 4.149 3.960 -0.000 0.000 0.242 118 G HA3 0.190 4.149 3.960 -0.000 0.000 0.242 118 G C -0.719 174.069 174.900 -0.186 0.000 1.225 118 G CA -0.828 44.128 45.100 -0.240 0.000 0.849 118 G HN 0.841 nan 8.290 nan 0.000 0.581 119 K N -0.020 120.356 120.400 -0.039 0.000 2.087 119 K HA 0.474 4.794 4.320 -0.000 0.000 0.255 119 K C -0.236 176.378 176.600 0.023 0.000 0.988 119 K CA -0.853 55.452 56.287 0.030 0.000 0.915 119 K CB 1.541 34.071 32.500 0.050 0.000 1.043 119 K HN 0.297 nan 8.250 nan 0.000 0.457 120 I N 2.503 123.112 120.570 0.066 0.000 2.598 120 I HA -0.111 4.059 4.170 -0.000 0.000 0.284 120 I C 1.010 177.144 176.117 0.029 0.000 1.140 120 I CA -0.161 61.178 61.300 0.064 0.000 1.420 120 I CB 0.832 38.884 38.000 0.085 0.000 1.387 120 I HN 0.641 nan 8.210 nan 0.000 0.553 121 V N 2.384 122.300 119.914 0.003 0.000 3.548 121 V HA 0.700 4.820 4.120 -0.000 0.000 0.279 121 V C 0.569 176.631 176.094 -0.053 0.000 1.446 121 V CA 0.542 62.832 62.300 -0.016 0.000 1.023 121 V CB 0.003 31.822 31.823 -0.007 0.000 0.820 121 V HN 0.914 nan 8.190 nan 0.000 0.438 122 G N 0.404 109.152 108.800 -0.088 0.000 2.325 122 G HA2 0.533 4.493 3.960 -0.000 0.000 0.295 122 G HA3 0.533 4.493 3.960 -0.000 0.000 0.295 122 G C -0.759 174.046 174.900 -0.158 0.000 1.274 122 G CA 0.327 45.353 45.100 -0.122 0.000 0.857 122 G HN 0.940 nan 8.290 nan 0.000 0.499 123 T N -2.726 111.705 114.554 -0.205 0.000 2.883 123 T HA 0.984 5.334 4.350 -0.000 0.000 0.301 123 T C -0.324 174.360 174.700 -0.025 0.000 1.158 123 T CA 0.193 62.209 62.100 -0.139 0.000 1.007 123 T CB 1.746 70.486 68.868 -0.213 0.000 1.186 123 T HN 2.392 nan 8.240 nan 0.000 0.499 124 A N 0.426 123.249 122.820 0.004 0.000 2.602 124 A HA 0.975 5.295 4.320 -0.000 0.000 0.290 124 A C -0.989 176.619 177.584 0.040 0.000 1.114 124 A CA -0.751 51.309 52.037 0.039 0.000 0.683 124 A CB 1.143 20.170 19.000 0.045 0.000 1.281 124 A HN 1.753 nan 8.150 nan 0.000 0.416 125 A N 0.587 123.428 122.820 0.035 0.000 2.318 125 A HA 0.717 5.037 4.320 -0.000 0.000 0.324 125 A C -0.218 177.395 177.584 0.049 0.000 1.170 125 A CA -0.609 51.453 52.037 0.043 0.000 0.810 125 A CB 0.642 19.646 19.000 0.006 0.000 1.198 125 A HN 0.684 nan 8.150 nan 0.000 0.484 126 R N 1.762 122.307 120.500 0.074 0.000 2.196 126 R HA 0.424 4.764 4.340 -0.000 0.000 0.340 126 R C -1.112 175.213 176.300 0.041 0.000 1.043 126 R CA -0.208 55.927 56.100 0.059 0.000 0.883 126 R CB 1.004 31.346 30.300 0.071 0.000 1.078 126 R HN 0.471 nan 8.270 nan 0.000 0.462 127 V N 4.387 124.312 119.914 0.018 0.000 2.398 127 V HA 0.156 4.276 4.120 -0.000 0.000 0.286 127 V C 0.152 176.248 176.094 0.002 0.000 1.026 127 V CA -0.908 61.392 62.300 0.000 0.000 0.868 127 V CB 1.621 33.426 31.823 -0.029 0.000 0.982 127 V HN 0.582 nan 8.190 nan 0.000 0.443 128 Q N 2.486 122.288 119.800 0.004 0.000 2.306 128 Q HA 0.559 4.899 4.340 -0.000 0.000 0.241 128 Q C 0.334 176.330 176.000 -0.006 0.000 0.948 128 Q CA -0.302 55.503 55.803 0.003 0.000 0.886 128 Q CB 1.621 30.364 28.738 0.008 0.000 1.227 128 Q HN 0.887 nan 8.270 nan 0.000 0.457 129 A N 0.415 123.231 122.820 -0.006 0.000 2.498 129 A HA 0.423 4.743 4.320 -0.000 0.000 0.239 129 A C 1.174 178.751 177.584 -0.011 0.000 1.068 129 A CA 0.859 52.888 52.037 -0.012 0.000 0.766 129 A CB -0.402 18.591 19.000 -0.011 0.000 1.003 129 A HN 0.994 nan 8.150 nan 0.000 0.497 130 G N 1.176 109.967 108.800 -0.016 0.000 2.199 130 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.254 130 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.254 130 G C 0.094 174.986 174.900 -0.012 0.000 0.982 130 G CA 0.508 45.600 45.100 -0.012 0.000 0.632 130 G HN 0.869 nan 8.290 nan 0.000 0.529 131 E N 0.708 120.897 120.200 -0.017 0.000 2.349 131 E HA 0.419 4.769 4.350 -0.000 0.000 0.262 131 E C 0.470 177.047 176.600 -0.038 0.000 1.088 131 E CA -0.351 56.038 56.400 -0.019 0.000 0.899 131 E CB 0.384 30.074 29.700 -0.017 0.000 1.044 131 E HN 0.630 nan 8.360 nan 0.000 0.420 132 Q N 1.835 121.614 119.800 -0.035 0.000 2.303 132 Q HA 0.210 4.550 4.340 -0.000 0.000 0.257 132 Q C 0.095 176.033 176.000 -0.102 0.000 0.941 132 Q CA -0.347 55.421 55.803 -0.059 0.000 0.931 132 Q CB 1.560 30.284 28.738 -0.024 0.000 1.215 132 Q HN 0.419 nan 8.270 nan 0.000 0.437 133 L N 2.351 123.464 121.223 -0.183 0.000 2.071 133 L HA 0.313 4.653 4.340 -0.000 0.000 0.201 133 L C -0.358 176.237 176.870 -0.458 0.000 1.076 133 L CA 1.466 56.094 54.840 -0.354 0.000 0.755 133 L CB 0.304 42.091 42.059 -0.453 0.000 0.915 133 L HN 0.651 nan 8.230 nan 0.000 0.445 134 F N -0.889 118.941 119.950 -0.200 0.000 2.492 134 F HA 0.524 5.051 4.527 -0.000 0.000 0.327 134 F C -0.082 175.628 175.800 -0.150 0.000 1.079 134 F CA -0.752 57.142 58.000 -0.176 0.000 0.967 134 F CB 1.878 40.712 39.000 -0.277 0.000 1.169 134 F HN -0.344 nan 8.300 nan 0.000 0.472 135 T N 2.000 116.684 114.554 0.217 0.000 3.011 135 T HA 0.676 5.026 4.350 -0.000 0.000 0.303 135 T C -0.859 173.806 174.700 -0.059 0.000 0.997 135 T CA -0.618 61.518 62.100 0.059 0.000 1.007 135 T CB 1.428 70.284 68.868 -0.021 0.000 1.017 135 T HN 0.724 nan 8.240 nan 0.000 0.443 136 A N 2.892 125.628 122.820 -0.141 0.000 2.322 136 A HA 0.941 5.261 4.320 -0.000 0.000 0.327 136 A C -1.748 175.409 177.584 -0.711 0.000 1.134 136 A CA -0.725 51.146 52.037 -0.277 0.000 0.831 136 A CB 1.017 19.901 19.000 -0.194 0.000 1.288 136 A HN 0.808 nan 8.150 nan 0.000 0.472 137 Y N -0.499 119.716 120.300 -0.142 0.000 2.354 137 Y HA 0.520 5.070 4.550 -0.000 0.000 0.330 137 Y C 0.280 175.886 175.900 -0.491 0.000 1.011 137 Y CA -0.687 57.221 58.100 -0.321 0.000 1.099 137 Y CB 1.901 40.056 38.460 -0.507 0.000 1.179 137 Y HN 1.039 nan 8.280 nan 0.000 0.442 138 C N 0.155 119.455 119.300 -0.000 0.000 3.340 138 C HA 0.645 5.105 4.460 -0.000 0.000 0.333 138 C C -1.169 174.044 174.990 0.373 0.000 1.464 138 C CA -1.129 58.013 59.018 0.207 0.000 1.337 138 C CB 1.612 29.400 27.740 0.079 0.000 1.740 138 C HN 0.769 nan 8.230 nan 0.000 0.450 139 N N 0.787 119.672 118.700 0.307 0.000 2.498 139 N HA 0.326 5.066 4.740 -0.000 0.000 0.287 139 N C 1.362 176.943 175.510 0.118 0.000 1.097 139 N CA -0.387 52.783 53.050 0.199 0.000 0.973 139 N CB 1.775 40.351 38.487 0.149 0.000 1.153 139 N HN 0.664 nan 8.380 nan 0.000 0.472 140 V N 1.891 121.856 119.914 0.086 0.000 2.353 140 V HA -0.330 3.790 4.120 -0.000 0.000 0.260 140 V C 1.943 178.054 176.094 0.027 0.000 1.091 140 V CA 1.850 64.180 62.300 0.049 0.000 1.088 140 V CB -0.599 31.247 31.823 0.038 0.000 0.672 140 V HN 0.677 nan 8.190 nan 0.000 0.455 141 E N 0.014 120.237 120.200 0.038 0.000 2.031 141 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 141 E C 1.722 178.327 176.600 0.009 0.000 0.994 141 E CA 1.429 57.843 56.400 0.024 0.000 0.800 141 E CB -0.268 29.460 29.700 0.047 0.000 0.752 141 E HN 0.651 nan 8.360 nan 0.000 0.447 142 D N 0.391 120.826 120.400 0.059 0.000 2.363 142 D HA 0.018 4.658 4.640 -0.000 0.000 0.226 142 D C 1.513 177.793 176.300 -0.033 0.000 1.020 142 D CA 0.406 54.458 54.000 0.086 0.000 0.892 142 D CB 0.019 40.901 40.800 0.136 0.000 0.900 142 D HN 0.126 nan 8.370 nan 0.000 0.531 143 A N 1.191 123.977 122.820 -0.056 0.000 1.948 143 A HA -0.224 4.096 4.320 -0.000 0.000 0.220 143 A C 2.016 179.517 177.584 -0.138 0.000 1.177 143 A CA 1.256 53.243 52.037 -0.084 0.000 0.636 143 A CB -0.170 18.800 19.000 -0.049 0.000 0.815 143 A HN 0.035 nan 8.150 nan 0.000 0.449 144 E N -0.788 119.292 120.200 -0.200 0.000 2.358 144 E HA -0.089 4.260 4.350 -0.000 0.000 0.195 144 E C 1.569 178.031 176.600 -0.229 0.000 1.010 144 E CA 0.565 56.830 56.400 -0.224 0.000 0.856 144 E CB -0.311 29.235 29.700 -0.258 0.000 0.795 144 E HN 0.746 nan 8.360 nan 0.000 0.504 145 H N -0.296 118.713 119.070 -0.101 0.000 2.415 145 H HA 0.012 4.568 4.556 -0.000 0.000 0.297 145 H C 2.197 177.416 175.328 -0.182 0.000 1.048 145 H CA 0.762 56.750 56.048 -0.100 0.000 1.365 145 H CB -0.278 29.389 29.762 -0.159 0.000 1.421 145 H HN 0.022 nan 8.280 nan 0.000 0.533 146 V N 1.390 121.185 119.914 -0.198 0.000 2.548 146 V HA -0.165 3.955 4.120 -0.000 0.000 0.249 146 V C 1.906 177.636 176.094 -0.607 0.000 1.055 146 V CA 1.559 63.559 62.300 -0.500 0.000 1.065 146 V CB -0.211 31.286 31.823 -0.543 0.000 0.681 146 V HN 0.239 nan 8.190 nan 0.000 0.462 147 K N -0.271 119.941 120.400 -0.313 0.000 2.148 147 K HA -0.172 4.148 4.320 -0.000 0.000 0.204 147 K C 2.088 178.606 176.600 -0.137 0.000 1.050 147 K CA 1.581 57.767 56.287 -0.169 0.000 0.942 147 K CB -0.045 32.409 32.500 -0.077 0.000 0.724 147 K HN 0.458 nan 8.250 nan 0.000 0.446 148 E N 0.909 121.017 120.200 -0.154 0.000 2.158 148 E HA -0.028 4.322 4.350 -0.000 0.000 0.191 148 E C 1.658 178.061 176.600 -0.329 0.000 0.982 148 E CA 0.935 57.212 56.400 -0.206 0.000 0.823 148 E CB 0.020 29.637 29.700 -0.138 0.000 0.766 148 E HN 0.258 nan 8.360 nan 0.000 0.468 149 A N -0.135 122.535 122.820 -0.251 0.000 1.930 149 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 149 A C 2.119 179.630 177.584 -0.121 0.000 1.175 149 A CA 1.005 52.905 52.037 -0.228 0.000 0.627 149 A CB -0.824 18.044 19.000 -0.221 0.000 0.815 149 A HN 0.404 nan 8.150 nan 0.000 0.443 150 F N -0.864 118.936 119.950 -0.250 0.000 2.163 150 F HA -0.110 4.417 4.527 -0.000 0.000 0.297 150 F C 2.679 178.218 175.800 -0.434 0.000 1.094 150 F CA 0.925 58.785 58.000 -0.234 0.000 1.290 150 F CB -0.112 38.827 39.000 -0.102 0.000 1.017 150 F HN 0.191 nan 8.300 nan 0.000 0.483 151 R N 1.159 121.453 120.500 -0.343 0.000 2.091 151 R HA -0.174 4.166 4.340 -0.000 0.000 0.238 151 R C 2.222 177.950 176.300 -0.954 0.000 1.136 151 R CA 1.433 56.965 56.100 -0.946 0.000 0.959 151 R CB -0.212 29.824 30.300 -0.440 0.000 0.856 151 R HN 0.255 nan 8.270 nan 0.000 0.437 152 R N -0.392 119.818 120.500 -0.483 0.000 2.092 152 R HA -0.048 4.292 4.340 -0.000 0.000 0.231 152 R C 2.313 178.469 176.300 -0.242 0.000 1.119 152 R CA 1.199 57.102 56.100 -0.328 0.000 0.970 152 R CB -0.286 29.850 30.300 -0.273 0.000 0.864 152 R HN 0.234 nan 8.270 nan 0.000 0.440 153 A N 1.461 124.158 122.820 -0.205 0.000 1.930 153 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 153 A C 1.906 179.517 177.584 0.045 0.000 1.175 153 A CA 1.270 53.263 52.037 -0.072 0.000 0.627 153 A CB -0.646 18.308 19.000 -0.076 0.000 0.815 153 A HN 0.553 nan 8.150 nan 0.000 0.443 154 Y N -0.868 119.450 120.300 0.029 0.000 2.583 154 Y HA 0.163 4.713 4.550 -0.000 0.000 0.293 154 Y C 1.387 177.292 175.900 0.008 0.000 1.157 154 Y CA 0.038 58.149 58.100 0.018 0.000 1.315 154 Y CB -1.114 37.349 38.460 0.004 0.000 1.021 154 Y HN 0.234 nan 8.280 nan 0.000 0.536 155 N N 1.036 119.888 118.700 0.253 0.000 2.463 155 N HA -0.027 4.713 4.740 -0.000 0.000 0.181 155 N C 0.567 176.136 175.510 0.098 0.000 1.078 155 N CA 0.459 53.623 53.050 0.191 0.000 0.902 155 N CB 0.099 38.623 38.487 0.061 0.000 0.970 155 N HN 0.519 nan 8.380 nan 0.000 0.451 156 K N 0.665 121.113 120.400 0.081 0.000 2.455 156 K HA 0.264 4.584 4.320 -0.000 0.000 0.206 156 K C 0.105 176.739 176.600 0.057 0.000 1.027 156 K CA 0.027 56.345 56.287 0.052 0.000 1.113 156 K CB 0.710 33.226 32.500 0.027 0.000 0.850 156 K HN 0.206 nan 8.250 nan 0.000 0.503 157 I N -4.412 116.203 120.570 0.075 0.000 2.865 157 I HA 0.317 4.487 4.170 -0.000 0.000 0.302 157 I C 0.897 177.040 176.117 0.043 0.000 1.140 157 I CA -0.947 60.385 61.300 0.054 0.000 1.021 157 I CB 1.994 40.027 38.000 0.055 0.000 1.233 157 I HN -0.259 nan 8.210 nan 0.000 0.427 158 T N 1.686 116.256 114.554 0.027 0.000 2.635 158 T HA -0.042 4.308 4.350 -0.000 0.000 0.267 158 T C -1.222 173.480 174.700 0.002 0.000 1.040 158 T CA 1.644 63.754 62.100 0.017 0.000 1.156 158 T CB -1.565 67.313 68.868 0.017 0.000 0.863 158 T HN 0.655 nan 8.240 nan 0.000 0.430 159 P HA 0.280 nan 4.420 nan 0.000 0.273 159 P C -0.578 176.687 177.300 -0.058 0.000 1.250 159 P CA -0.040 63.044 63.100 -0.028 0.000 0.793 159 P CB 0.618 32.302 31.700 -0.028 0.000 1.011 160 S N -0.380 115.266 115.700 -0.089 0.000 2.610 160 S HA 0.449 4.919 4.470 -0.000 0.000 0.273 160 S C 0.048 174.551 174.600 -0.162 0.000 1.274 160 S CA -0.303 57.799 58.200 -0.164 0.000 1.023 160 S CB 0.224 63.339 63.200 -0.141 0.000 0.962 160 S HN 0.538 nan 8.310 nan 0.000 0.523 161 C N 1.140 120.285 119.300 -0.259 0.000 3.154 161 C HA 0.657 5.117 4.460 -0.000 0.000 0.312 161 C C -0.523 174.386 174.990 -0.133 0.000 1.349 161 C CA -1.131 57.796 59.018 -0.152 0.000 1.518 161 C CB 1.566 29.272 27.740 -0.056 0.000 1.934 161 C HN 0.845 nan 8.230 nan 0.000 0.462 162 R N 0.749 121.221 120.500 -0.045 0.000 2.534 162 R HA 0.658 4.998 4.340 -0.000 0.000 0.301 162 R C -1.379 174.951 176.300 0.051 0.000 0.961 162 R CA -0.384 55.714 56.100 -0.004 0.000 0.871 162 R CB 1.262 31.558 30.300 -0.008 0.000 1.170 162 R HN 0.587 nan 8.270 nan 0.000 0.446 163 I N 2.561 123.199 120.570 0.113 0.000 2.287 163 I HA 0.088 4.258 4.170 -0.000 0.000 0.290 163 I C -0.208 175.984 176.117 0.125 0.000 1.069 163 I CA -0.137 61.269 61.300 0.176 0.000 1.237 163 I CB 0.708 38.864 38.000 0.260 0.000 1.418 163 I HN 0.457 nan 8.210 nan 0.000 0.481 164 D N 5.321 125.782 120.400 0.101 0.000 2.303 164 D HA 0.130 4.770 4.640 -0.000 0.000 0.236 164 D C -0.545 175.804 176.300 0.081 0.000 1.068 164 D CA -0.094 53.950 54.000 0.073 0.000 0.830 164 D CB 1.826 42.652 40.800 0.043 0.000 1.109 164 D HN 0.298 nan 8.370 nan 0.000 0.496 165 S N 2.601 118.340 115.700 0.066 0.000 2.430 165 S HA 0.316 4.786 4.470 -0.000 0.000 0.289 165 S C 0.754 175.384 174.600 0.049 0.000 1.143 165 S CA -0.419 57.815 58.200 0.056 0.000 1.067 165 S CB 0.742 63.968 63.200 0.043 0.000 0.964 165 S HN 0.434 nan 8.310 nan 0.000 0.485 166 S N 5.484 121.215 115.700 0.053 0.000 2.356 166 S HA 0.260 4.730 4.470 -0.000 0.000 0.179 166 S C -2.176 172.462 174.600 0.062 0.000 0.940 166 S CA -0.135 58.099 58.200 0.057 0.000 0.955 166 S CB -1.070 62.169 63.200 0.064 0.000 0.861 166 S HN 0.570 nan 8.310 nan 0.000 0.527 167 P HA 0.525 nan 4.420 nan 0.000 0.273 167 P C -1.461 175.884 177.300 0.074 0.000 1.319 167 P CA 0.405 63.555 63.100 0.083 0.000 0.885 167 P CB 0.612 32.379 31.700 0.112 0.000 1.015 168 A N 3.156 126.011 122.820 0.057 0.000 1.922 168 A HA 0.446 4.766 4.320 -0.000 0.000 0.272 168 A C 0.730 178.336 177.584 0.036 0.000 1.356 168 A CA -0.292 51.774 52.037 0.048 0.000 1.041 168 A CB -0.391 18.636 19.000 0.045 0.000 1.197 168 A HN 0.438 nan 8.150 nan 0.000 0.533 169 G N 0.296 109.116 108.800 0.034 0.000 3.314 169 G HA2 0.184 4.144 3.960 -0.000 0.000 0.238 169 G HA3 0.184 4.144 3.960 -0.000 0.000 0.238 169 G C 0.189 175.103 174.900 0.023 0.000 1.184 169 G CA 0.007 45.123 45.100 0.027 0.000 0.806 169 G HN 0.703 nan 8.290 nan 0.000 0.536 170 N N 1.139 119.853 118.700 0.024 0.000 3.209 170 N HA 0.456 5.195 4.740 -0.000 0.000 0.309 170 N C 0.469 175.987 175.510 0.013 0.000 1.384 170 N CA -0.466 52.596 53.050 0.019 0.000 1.173 170 N CB 0.928 39.429 38.487 0.024 0.000 1.460 170 N HN 0.273 nan 8.380 nan 0.000 0.534 171 A N 0.000 122.827 122.820 0.012 0.000 2.254 171 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 171 A CA 0.000 52.041 52.037 0.007 0.000 0.836 171 A CB 0.000 19.006 19.000 0.009 0.000 0.831 171 A HN 0.000 nan 8.150 nan 0.000 0.486