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 1vqn_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 0.088 0.000 0.988 1 K CA 0.000 56.339 56.287 0.087 0.000 0.838 1 K CB 0.000 32.598 32.500 0.164 0.000 1.064 2 P HA 0.239 nan 4.420 nan 0.000 0.271 2 P C 0.430 177.779 177.300 0.082 0.000 1.218 2 P CA -0.342 62.785 63.100 0.046 0.000 0.780 2 P CB 0.728 32.433 31.700 0.009 0.000 0.901 3 A N 1.587 124.453 122.820 0.077 0.000 2.066 3 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 3 A C 2.051 179.675 177.584 0.067 0.000 1.157 3 A CA 1.340 53.444 52.037 0.111 0.000 0.670 3 A CB -1.278 17.768 19.000 0.077 0.000 0.804 3 A HN 0.619 nan 8.150 nan 0.000 0.453 4 S N -0.009 115.699 115.700 0.012 0.000 2.420 4 S HA -0.232 4.238 4.470 -0.000 0.000 0.237 4 S C 1.819 176.366 174.600 -0.087 0.000 1.023 4 S CA 1.770 59.955 58.200 -0.025 0.000 0.991 4 S CB -0.680 62.500 63.200 -0.033 0.000 0.792 4 S HN 0.547 nan 8.310 nan 0.000 0.488 5 M N -0.441 119.062 119.600 -0.163 0.000 2.374 5 M HA 0.058 4.538 4.480 -0.000 0.000 0.264 5 M C 0.720 176.624 176.300 -0.660 0.000 1.067 5 M CA 1.326 56.349 55.300 -0.462 0.000 1.103 5 M CB -0.154 32.035 32.600 -0.684 0.000 1.402 5 M HN 0.458 nan 8.290 nan 0.000 0.444 6 Y N -1.950 118.349 120.300 -0.002 0.000 2.666 6 Y HA 0.196 4.746 4.550 -0.000 0.000 0.260 6 Y C 1.859 177.763 175.900 0.008 0.000 1.089 6 Y CA -0.595 57.507 58.100 0.003 0.000 1.246 6 Y CB -0.013 38.455 38.460 0.013 0.000 1.353 6 Y HN 0.099 nan 8.280 nan 0.000 0.558 7 R N 0.404 120.979 120.500 0.125 0.000 2.189 7 R HA -0.017 4.323 4.340 -0.000 0.000 0.223 7 R C -0.687 175.647 176.300 0.057 0.000 1.092 7 R CA 1.088 57.237 56.100 0.083 0.000 0.989 7 R CB -0.320 30.012 30.300 0.052 0.000 0.876 7 R HN 0.098 nan 8.270 nan 0.000 0.457 8 D N 1.263 121.689 120.400 0.043 0.000 2.294 8 D HA 0.252 4.892 4.640 -0.000 0.000 0.250 8 D C -0.020 176.304 176.300 0.041 0.000 1.058 8 D CA -0.457 53.560 54.000 0.030 0.000 0.950 8 D CB 1.585 42.391 40.800 0.010 0.000 1.158 8 D HN 0.063 nan 8.370 nan 0.000 0.453 9 I N 1.572 122.162 120.570 0.033 0.000 2.317 9 I HA 0.043 4.213 4.170 -0.000 0.000 0.286 9 I C -0.060 176.073 176.117 0.027 0.000 1.119 9 I CA -0.208 61.115 61.300 0.038 0.000 1.228 9 I CB -0.047 37.974 38.000 0.036 0.000 1.476 9 I HN 0.229 nan 8.210 nan 0.000 0.514 10 D N 2.960 123.375 120.400 0.024 0.000 2.571 10 D HA 0.228 4.868 4.640 -0.000 0.000 0.239 10 D C -0.042 176.265 176.300 0.011 0.000 1.267 10 D CA -0.325 53.681 54.000 0.011 0.000 0.823 10 D CB 0.437 41.236 40.800 -0.002 0.000 1.056 10 D HN 0.200 nan 8.370 nan 0.000 0.494 11 K N 0.131 120.545 120.400 0.023 0.000 2.536 11 K HA 0.505 4.825 4.320 -0.000 0.000 0.269 11 K C -2.809 173.815 176.600 0.040 0.000 0.965 11 K CA -1.882 54.417 56.287 0.020 0.000 0.860 11 K CB 1.708 34.212 32.500 0.006 0.000 1.423 11 K HN -0.161 nan 8.250 nan 0.000 0.438 12 P HA 0.019 nan 4.420 nan 0.000 0.269 12 P C -1.150 176.216 177.300 0.111 0.000 1.217 12 P CA -0.322 62.820 63.100 0.070 0.000 0.783 12 P CB 0.376 32.121 31.700 0.074 0.000 0.898 13 A N 1.733 124.625 122.820 0.119 0.000 2.454 13 A HA 0.176 4.496 4.320 -0.000 0.000 0.260 13 A C -0.915 176.809 177.584 0.233 0.000 1.106 13 A CA 0.183 52.307 52.037 0.144 0.000 0.780 13 A CB -0.769 18.291 19.000 0.100 0.000 1.044 13 A HN 0.535 nan 8.150 nan 0.000 0.498 14 Y N 3.359 123.704 120.300 0.075 0.000 2.863 14 Y HA 0.377 4.927 4.550 -0.000 0.000 0.348 14 Y C 1.150 177.101 175.900 0.086 0.000 1.028 14 Y CA -0.143 58.012 58.100 0.091 0.000 1.213 14 Y CB 1.058 39.575 38.460 0.096 0.000 1.120 14 Y HN 0.743 nan 8.280 nan 0.000 0.598 15 T N -1.051 113.497 114.554 -0.009 0.000 2.969 15 T HA 0.231 4.581 4.350 -0.000 0.000 0.258 15 T C 0.456 175.099 174.700 -0.096 0.000 0.962 15 T CA -0.313 61.759 62.100 -0.046 0.000 0.903 15 T CB 0.074 68.947 68.868 0.008 0.000 1.177 15 T HN 0.196 nan 8.240 nan 0.000 0.511 16 R N 3.126 123.580 120.500 -0.077 0.000 2.540 16 R HA 0.225 4.565 4.340 -0.000 0.000 0.317 16 R C 1.089 177.317 176.300 -0.119 0.000 1.233 16 R CA -0.196 55.881 56.100 -0.038 0.000 1.003 16 R CB -0.379 30.029 30.300 0.180 0.000 1.034 16 R HN 0.420 nan 8.270 nan 0.000 0.483 17 R N 1.929 122.345 120.500 -0.140 0.000 2.200 17 R HA -0.147 4.193 4.340 -0.000 0.000 0.234 17 R C 1.260 177.443 176.300 -0.196 0.000 1.127 17 R CA 1.046 57.060 56.100 -0.143 0.000 0.989 17 R CB 0.168 30.402 30.300 -0.110 0.000 0.869 17 R HN 0.620 nan 8.270 nan 0.000 0.459 18 E N -0.372 119.626 120.200 -0.338 0.000 2.427 18 E HA -0.146 4.204 4.350 -0.000 0.000 0.196 18 E C 0.478 176.694 176.600 -0.640 0.000 1.028 18 E CA 0.928 57.007 56.400 -0.535 0.000 0.864 18 E CB -0.062 29.189 29.700 -0.748 0.000 0.813 18 E HN 0.519 nan 8.360 nan 0.000 0.514 19 Y N 0.262 120.530 120.300 -0.053 0.000 2.626 19 Y HA 0.430 4.980 4.550 -0.000 0.000 0.248 19 Y C 0.562 176.441 175.900 -0.035 0.000 1.147 19 Y CA -0.510 57.569 58.100 -0.035 0.000 1.219 19 Y CB 0.978 39.424 38.460 -0.024 0.000 1.279 19 Y HN -0.141 nan 8.280 nan 0.000 0.541 20 I N 1.071 121.648 120.570 0.012 0.000 2.499 20 I HA 0.381 4.551 4.170 -0.000 0.000 0.288 20 I C -0.435 175.676 176.117 -0.011 0.000 1.048 20 I CA -0.732 60.563 61.300 -0.009 0.000 1.062 20 I CB 2.272 40.163 38.000 -0.182 0.000 1.238 20 I HN -0.026 nan 8.210 nan 0.000 0.426 21 T N 0.609 115.183 114.554 0.033 0.000 2.916 21 T HA 0.704 5.054 4.350 -0.000 0.000 0.292 21 T C 0.559 175.279 174.700 0.033 0.000 1.055 21 T CA -0.116 61.996 62.100 0.019 0.000 1.009 21 T CB 1.911 70.792 68.868 0.022 0.000 1.118 21 T HN 1.120 nan 8.240 nan 0.000 0.497 22 G N 1.196 110.007 108.800 0.018 0.000 2.137 22 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.237 22 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.237 22 G C 0.015 174.924 174.900 0.015 0.000 1.002 22 G CA -0.093 45.020 45.100 0.023 0.000 0.702 22 G HN 1.012 nan 8.290 nan 0.000 0.515 23 I N 1.754 122.323 120.570 -0.002 0.000 2.505 23 I HA 0.204 4.374 4.170 -0.000 0.000 0.287 23 I C -1.170 174.928 176.117 -0.032 0.000 1.104 23 I CA -1.662 59.626 61.300 -0.020 0.000 1.387 23 I CB 0.463 38.440 38.000 -0.039 0.000 1.404 23 I HN -0.051 nan 8.210 nan 0.000 0.528 24 P HA 0.063 nan 4.420 nan 0.000 0.268 24 P C 0.282 177.536 177.300 -0.077 0.000 1.208 24 P CA -0.223 62.854 63.100 -0.038 0.000 0.777 24 P CB 0.455 32.140 31.700 -0.025 0.000 0.875 25 G N 0.870 109.653 108.800 -0.028 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 -0.053 174.823 174.900 -0.041 0.000 1.231 25 G CA -0.275 44.812 45.100 -0.022 0.000 0.838 25 G HN 0.513 nan 8.290 nan 0.000 0.570 26 S N -0.343 115.341 115.700 -0.026 0.000 2.564 26 S HA 0.160 4.630 4.470 -0.000 0.000 0.278 26 S C 1.230 175.969 174.600 0.231 0.000 1.333 26 S CA -0.395 57.835 58.200 0.051 0.000 1.048 26 S CB 0.723 63.956 63.200 0.055 0.000 0.900 26 S HN 0.543 nan 8.310 nan 0.000 0.505 27 K N 3.139 123.804 120.400 0.443 0.000 2.404 27 K HA 0.260 4.580 4.320 -0.000 0.000 0.194 27 K C -0.165 176.478 176.600 0.072 0.000 1.023 27 K CA 0.120 56.506 56.287 0.165 0.000 1.094 27 K CB 0.026 32.528 32.500 0.003 0.000 0.841 27 K HN 0.622 nan 8.250 nan 0.000 0.523 28 I N 1.405 122.022 120.570 0.079 0.000 2.505 28 I HA -0.046 4.124 4.170 -0.000 0.000 0.287 28 I C 1.346 177.474 176.117 0.019 0.000 1.104 28 I CA -0.309 60.984 61.300 -0.012 0.000 1.387 28 I CB 1.289 39.229 38.000 -0.100 0.000 1.404 28 I HN 0.110 nan 8.210 nan 0.000 0.528 29 A N 6.115 128.936 122.820 0.002 0.000 1.872 29 A HA -0.002 4.318 4.320 -0.000 0.000 0.214 29 A C 0.755 178.373 177.584 0.057 0.000 1.187 29 A CA 1.143 53.199 52.037 0.032 0.000 0.614 29 A CB 0.025 19.038 19.000 0.023 0.000 0.826 29 A HN 0.797 nan 8.150 nan 0.000 0.442 30 Q N -3.253 116.563 119.800 0.026 0.000 2.418 30 Q HA 0.523 4.863 4.340 -0.000 0.000 0.282 30 Q C -0.851 175.150 176.000 0.002 0.000 1.044 30 Q CA -0.501 55.351 55.803 0.081 0.000 0.813 30 Q CB 1.531 30.316 28.738 0.077 0.000 1.428 30 Q HN 0.455 nan 8.270 nan 0.000 0.402 31 H N -0.408 118.670 119.070 0.014 0.000 2.750 31 H HA 0.279 4.835 4.556 -0.000 0.000 0.263 31 H C -0.609 174.756 175.328 0.063 0.000 0.964 31 H CA 0.287 56.316 56.048 -0.031 0.000 1.205 31 H CB 0.897 30.578 29.762 -0.134 0.000 1.454 31 H HN 0.124 nan 8.280 nan 0.000 0.503 32 K N 1.007 121.521 120.400 0.191 0.000 2.450 32 K HA 0.462 4.782 4.320 -0.000 0.000 0.257 32 K C -0.976 175.698 176.600 0.123 0.000 0.953 32 K CA -0.293 56.090 56.287 0.159 0.000 0.844 32 K CB 2.440 35.025 32.500 0.142 0.000 1.103 32 K HN -0.016 nan 8.250 nan 0.000 0.429 33 M N 0.374 120.055 119.600 0.135 0.000 2.819 33 M HA 0.518 4.998 4.480 -0.000 0.000 0.300 33 M C 0.705 177.034 176.300 0.048 0.000 1.237 33 M CA -0.073 55.299 55.300 0.119 0.000 0.813 33 M CB 1.865 34.575 32.600 0.182 0.000 1.755 33 M HN 0.835 nan 8.290 nan 0.000 0.484 34 G N 0.765 109.526 108.800 -0.065 0.000 2.528 34 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.262 34 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.262 34 G C -0.642 174.061 174.900 -0.328 0.000 1.200 34 G CA -0.453 44.285 45.100 -0.603 0.000 0.951 34 G HN 0.690 nan 8.290 nan 0.000 0.566 35 R N 1.377 121.692 120.500 -0.309 0.000 2.391 35 R HA 0.289 4.629 4.340 -0.000 0.000 0.310 35 R C 1.376 177.648 176.300 -0.046 0.000 1.174 35 R CA 0.283 56.309 56.100 -0.123 0.000 1.118 35 R CB 0.487 30.748 30.300 -0.065 0.000 1.134 35 R HN 0.668 nan 8.270 nan 0.000 0.524 36 K N 1.025 121.409 120.400 -0.027 0.000 2.487 36 K HA -0.057 4.263 4.320 -0.000 0.000 0.192 36 K C 0.736 177.341 176.600 0.009 0.000 1.027 36 K CA 0.671 56.961 56.287 0.005 0.000 1.054 36 K CB 0.391 32.906 32.500 0.024 0.000 0.824 36 K HN 0.441 nan 8.250 nan 0.000 0.510 37 Q N 0.836 120.638 119.800 0.003 0.000 2.402 37 Q HA 0.076 4.416 4.340 -0.000 0.000 0.206 37 Q C 0.296 176.302 176.000 0.009 0.000 0.919 37 Q CA 0.372 56.178 55.803 0.005 0.000 0.923 37 Q CB 0.384 29.121 28.738 -0.001 0.000 1.048 37 Q HN 0.235 nan 8.270 nan 0.000 0.515 38 K N 0.910 121.325 120.400 0.024 0.000 2.106 38 K HA 0.127 4.447 4.320 -0.000 0.000 0.246 38 K C -0.828 175.801 176.600 0.048 0.000 0.987 38 K CA -0.543 55.771 56.287 0.045 0.000 0.904 38 K CB 1.014 33.573 32.500 0.097 0.000 1.071 38 K HN -0.150 nan 8.250 nan 0.000 0.453 39 D N 0.883 121.309 120.400 0.043 0.000 2.229 39 D HA 0.160 4.800 4.640 -0.000 0.000 0.249 39 D C 0.439 176.738 176.300 -0.001 0.000 1.027 39 D CA -0.190 53.807 54.000 -0.005 0.000 0.923 39 D CB 1.833 42.623 40.800 -0.017 0.000 1.174 39 D HN 0.664 nan 8.370 nan 0.000 0.443 40 A N 1.425 124.101 122.820 -0.240 0.000 2.121 40 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 40 A C 1.330 178.821 177.584 -0.156 0.000 1.154 40 A CA 1.099 52.760 52.037 -0.627 0.000 0.679 40 A CB -0.119 18.060 19.000 -1.369 0.000 0.795 40 A HN 0.485 nan 8.150 nan 0.000 0.458 41 D N 0.519 120.896 120.400 -0.037 0.000 2.224 41 D HA -0.094 4.546 4.640 -0.000 0.000 0.205 41 D C 0.244 176.585 176.300 0.068 0.000 0.965 41 D CA 0.813 54.834 54.000 0.036 0.000 0.852 41 D CB -0.337 40.469 40.800 0.011 0.000 0.947 41 D HN 0.398 nan 8.370 nan 0.000 0.494 42 D N 0.014 120.449 120.400 0.059 0.000 2.358 42 D HA -0.040 4.600 4.640 -0.000 0.000 0.241 42 D C -0.263 175.898 176.300 -0.232 0.000 1.094 42 D CA 0.430 54.377 54.000 -0.088 0.000 0.907 42 D CB -0.060 40.632 40.800 -0.181 0.000 0.893 42 D HN 0.299 nan 8.370 nan 0.000 0.528 43 Y N -0.727 119.600 120.300 0.044 0.000 2.409 43 Y HA 0.273 4.823 4.550 -0.000 0.000 0.343 43 Y C -1.575 174.387 175.900 0.103 0.000 0.973 43 Y CA -2.200 55.956 58.100 0.094 0.000 1.064 43 Y CB 1.778 40.340 38.460 0.170 0.000 1.207 43 Y HN -0.241 nan 8.280 nan 0.000 0.452 44 P HA -0.015 nan 4.420 nan 0.000 0.225 44 P C -0.538 176.857 177.300 0.159 0.000 1.156 44 P CA 0.896 64.083 63.100 0.146 0.000 0.787 44 P CB 0.525 32.282 31.700 0.096 0.000 0.802 45 V N 0.343 120.378 119.914 0.203 0.000 2.495 45 V HA 0.389 4.509 4.120 -0.000 0.000 0.298 45 V C -0.325 175.858 176.094 0.148 0.000 1.031 45 V CA -0.574 61.814 62.300 0.145 0.000 0.871 45 V CB 1.968 33.852 31.823 0.101 0.000 0.988 45 V HN -0.089 nan 8.190 nan 0.000 0.432 46 Q N 4.718 124.568 119.800 0.084 0.000 2.337 46 Q HA 0.620 4.960 4.340 -0.000 0.000 0.264 46 Q C -1.811 174.161 176.000 -0.046 0.000 1.007 46 Q CA -0.397 55.393 55.803 -0.021 0.000 0.727 46 Q CB 1.635 30.420 28.738 0.079 0.000 1.256 46 Q HN 0.781 nan 8.270 nan 0.000 0.467 47 I N 2.217 122.740 120.570 -0.079 0.000 2.406 47 I HA 0.428 4.598 4.170 -0.000 0.000 0.290 47 I C -0.393 175.849 176.117 0.208 0.000 0.999 47 I CA -0.659 60.676 61.300 0.059 0.000 1.124 47 I CB 2.225 40.258 38.000 0.055 0.000 1.289 47 I HN 0.479 nan 8.210 nan 0.000 0.441 48 S N 5.545 121.352 115.700 0.179 0.000 2.568 48 S HA 0.611 5.081 4.470 -0.000 0.000 0.302 48 S C -0.797 173.803 174.600 -0.001 0.000 1.082 48 S CA -0.557 57.706 58.200 0.104 0.000 1.009 48 S CB 2.179 65.392 63.200 0.022 0.000 1.069 48 S HN 0.402 nan 8.310 nan 0.000 0.500 49 L N 3.150 124.205 121.223 -0.279 0.000 2.272 49 L HA 0.605 4.945 4.340 -0.000 0.000 0.289 49 L C -1.291 175.504 176.870 -0.125 0.000 1.032 49 L CA -0.101 54.548 54.840 -0.319 0.000 0.810 49 L CB 0.192 41.871 42.059 -0.634 0.000 1.205 49 L HN 0.578 nan 8.230 nan 0.000 0.422 50 I N 5.552 126.085 120.570 -0.061 0.000 2.377 50 I HA 0.322 4.492 4.170 -0.000 0.000 0.293 50 I C -0.306 175.787 176.117 -0.041 0.000 0.987 50 I CA -1.041 60.234 61.300 -0.042 0.000 1.185 50 I CB 1.885 39.872 38.000 -0.022 0.000 1.341 50 I HN 0.231 nan 8.210 nan 0.000 0.455 51 V N 6.525 126.415 119.914 -0.039 0.000 2.572 51 V HA 0.031 4.151 4.120 -0.000 0.000 0.291 51 V C 1.127 177.201 176.094 -0.034 0.000 1.039 51 V CA 0.217 62.495 62.300 -0.036 0.000 1.055 51 V CB 0.958 32.762 31.823 -0.031 0.000 0.969 51 V HN 0.804 nan 8.190 nan 0.000 0.482 52 E N 2.701 122.875 120.200 -0.042 0.000 2.447 52 E HA 0.114 4.464 4.350 -0.000 0.000 0.195 52 E C 0.070 176.654 176.600 -0.028 0.000 1.028 52 E CA 0.269 56.646 56.400 -0.039 0.000 0.876 52 E CB 0.529 30.196 29.700 -0.054 0.000 0.885 52 E HN 0.744 nan 8.360 nan 0.000 0.500 53 E N 0.353 120.539 120.200 -0.024 0.000 2.343 53 E HA 0.265 4.615 4.350 -0.000 0.000 0.270 53 E C -1.008 175.587 176.600 -0.008 0.000 0.895 53 E CA -0.524 55.867 56.400 -0.015 0.000 0.767 53 E CB 2.135 31.826 29.700 -0.015 0.000 1.248 53 E HN -0.169 nan 8.360 nan 0.000 0.440 54 T N 1.504 116.057 114.554 -0.002 0.000 2.851 54 T HA 0.399 4.749 4.350 -0.000 0.000 0.298 54 T C 0.029 174.735 174.700 0.009 0.000 0.977 54 T CA -0.363 61.740 62.100 0.005 0.000 1.126 54 T CB 0.378 69.251 68.868 0.008 0.000 0.916 54 T HN 0.374 nan 8.240 nan 0.000 0.529 55 V N 1.138 121.061 119.914 0.014 0.000 3.230 55 V HA 0.607 4.727 4.120 -0.000 0.000 0.302 55 V C -1.773 174.339 176.094 0.030 0.000 1.421 55 V CA -1.326 60.987 62.300 0.022 0.000 1.065 55 V CB 2.058 33.891 31.823 0.017 0.000 1.097 55 V HN 0.688 nan 8.190 nan 0.000 0.460 56 Q N 0.683 120.509 119.800 0.043 0.000 2.337 56 Q HA 0.773 5.113 4.340 -0.000 0.000 0.266 56 Q C -1.635 174.393 176.000 0.047 0.000 1.023 56 Q CA -0.648 55.187 55.803 0.052 0.000 0.829 56 Q CB 2.704 31.489 28.738 0.079 0.000 1.306 56 Q HN 0.677 nan 8.270 nan 0.000 0.449 57 L N 2.840 124.082 121.223 0.032 0.000 2.343 57 L HA 0.515 4.855 4.340 -0.000 0.000 0.278 57 L C -0.115 176.771 176.870 0.026 0.000 0.996 57 L CA -0.770 54.083 54.840 0.023 0.000 0.831 57 L CB 1.410 43.468 42.059 -0.002 0.000 1.232 57 L HN 0.400 nan 8.230 nan 0.000 0.413 58 R N 1.995 122.513 120.500 0.031 0.000 2.643 58 R HA 0.046 4.386 4.340 -0.000 0.000 0.270 58 R C 1.271 177.605 176.300 0.057 0.000 1.061 58 R CA -0.495 55.635 56.100 0.049 0.000 1.107 58 R CB 0.547 30.850 30.300 0.003 0.000 0.999 58 R HN 0.663 nan 8.270 nan 0.000 0.460 59 H N 1.844 120.882 119.070 -0.054 0.000 2.460 59 H HA -0.102 4.454 4.556 -0.000 0.000 0.297 59 H C 1.588 176.893 175.328 -0.039 0.000 1.103 59 H CA 1.651 57.669 56.048 -0.050 0.000 1.292 59 H CB -0.525 29.213 29.762 -0.040 0.000 1.376 59 H HN 0.802 nan 8.280 nan 0.000 0.531 60 G N 0.183 108.679 108.800 -0.507 0.000 2.422 60 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.218 60 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.218 60 G C 1.856 176.665 174.900 -0.152 0.000 1.140 60 G CA 0.842 45.718 45.100 -0.372 0.000 0.775 60 G HN 0.497 nan 8.290 nan 0.000 0.545 61 S N 0.179 115.825 115.700 -0.090 0.000 2.395 61 S HA 0.037 4.507 4.470 -0.000 0.000 0.225 61 S C 2.271 176.870 174.600 -0.002 0.000 1.027 61 S CA 0.302 58.485 58.200 -0.029 0.000 0.965 61 S CB -0.087 63.111 63.200 -0.003 0.000 0.812 61 S HN 0.131 nan 8.310 nan 0.000 0.482 62 L N 1.713 122.928 121.223 -0.013 0.000 2.046 62 L HA -0.044 4.296 4.340 -0.000 0.000 0.208 62 L C 2.569 179.453 176.870 0.024 0.000 1.077 62 L CA 1.732 56.574 54.840 0.003 0.000 0.747 62 L CB -1.656 40.356 42.059 -0.079 0.000 0.896 62 L HN 0.287 nan 8.230 nan 0.000 0.432 63 E N 0.314 120.497 120.200 -0.027 0.000 2.077 63 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 63 E C 2.177 178.767 176.600 -0.016 0.000 0.989 63 E CA 1.547 57.930 56.400 -0.028 0.000 0.800 63 E CB -0.079 29.592 29.700 -0.049 0.000 0.746 63 E HN 0.337 nan 8.360 nan 0.000 0.452 64 A N 0.185 122.992 122.820 -0.022 0.000 1.898 64 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 64 A C 2.413 179.987 177.584 -0.018 0.000 1.181 64 A CA 2.290 54.313 52.037 -0.022 0.000 0.620 64 A CB -0.922 18.062 19.000 -0.026 0.000 0.819 64 A HN 0.439 nan 8.150 nan 0.000 0.442 65 S N -0.366 115.341 115.700 0.012 0.000 2.357 65 S HA -0.148 4.322 4.470 -0.000 0.000 0.221 65 S C 2.086 176.628 174.600 -0.098 0.000 1.031 65 S CA 1.049 59.243 58.200 -0.009 0.000 0.982 65 S CB -0.566 62.693 63.200 0.098 0.000 0.853 65 S HN 0.550 nan 8.310 nan 0.000 0.458 66 R N 0.526 121.045 120.500 0.032 0.000 2.127 66 R HA -0.044 4.296 4.340 -0.000 0.000 0.238 66 R C 2.246 178.500 176.300 -0.076 0.000 1.134 66 R CA 1.345 57.419 56.100 -0.042 0.000 0.975 66 R CB -0.598 29.833 30.300 0.217 0.000 0.865 66 R HN 0.486 nan 8.270 nan 0.000 0.447 67 L N 0.807 122.006 121.223 -0.040 0.000 2.007 67 L HA -0.106 4.234 4.340 -0.000 0.000 0.205 67 L C 2.310 179.149 176.870 -0.053 0.000 1.073 67 L CA 2.357 57.176 54.840 -0.035 0.000 0.744 67 L CB -0.724 41.321 42.059 -0.024 0.000 0.898 67 L HN 0.246 nan 8.230 nan 0.000 0.435 68 S N -0.878 114.783 115.700 -0.064 0.000 2.537 68 S HA -0.020 4.450 4.470 -0.000 0.000 0.240 68 S C 1.726 176.271 174.600 -0.093 0.000 0.981 68 S CA 0.714 58.872 58.200 -0.070 0.000 0.948 68 S CB -0.555 62.599 63.200 -0.077 0.000 0.759 68 S HN 0.493 nan 8.310 nan 0.000 0.531 69 A N 2.434 125.176 122.820 -0.130 0.000 1.909 69 A HA 0.190 4.510 4.320 -0.000 0.000 0.210 69 A C 2.120 179.639 177.584 -0.108 0.000 1.273 69 A CA 0.700 52.647 52.037 -0.151 0.000 0.654 69 A CB -0.977 17.855 19.000 -0.279 0.000 0.945 69 A HN 0.580 nan 8.150 nan 0.000 0.471 70 N N -0.413 118.227 118.700 -0.100 0.000 2.166 70 N HA -0.204 4.536 4.740 -0.000 0.000 0.186 70 N C 2.052 177.534 175.510 -0.048 0.000 1.019 70 N CA 1.138 54.154 53.050 -0.057 0.000 0.856 70 N CB -0.128 38.367 38.487 0.012 0.000 0.993 70 N HN 0.468 nan 8.380 nan 0.000 0.426 71 R N -0.187 120.294 120.500 -0.032 0.000 2.105 71 R HA -0.214 4.126 4.340 -0.000 0.000 0.239 71 R C 2.153 178.432 176.300 -0.035 0.000 1.135 71 R CA 1.704 57.790 56.100 -0.024 0.000 0.967 71 R CB -0.336 29.954 30.300 -0.015 0.000 0.861 71 R HN 0.389 nan 8.270 nan 0.000 0.442 72 H N 0.227 119.218 119.070 -0.132 0.000 2.363 72 H HA 0.012 4.568 4.556 -0.000 0.000 0.301 72 H C 1.846 177.050 175.328 -0.207 0.000 1.074 72 H CA 1.614 57.570 56.048 -0.153 0.000 1.354 72 H CB -0.113 29.555 29.762 -0.156 0.000 1.397 72 H HN 0.152 nan 8.280 nan 0.000 0.516 73 L N -0.078 120.982 121.223 -0.272 0.000 2.362 73 L HA -0.099 4.241 4.340 -0.000 0.000 0.219 73 L C 1.909 178.567 176.870 -0.353 0.000 1.134 73 L CA 0.709 55.263 54.840 -0.478 0.000 0.807 73 L CB -0.182 41.425 42.059 -0.754 0.000 0.927 73 L HN 0.403 nan 8.230 nan 0.000 0.447 74 I N -0.459 120.000 120.570 -0.186 0.000 2.494 74 I HA -0.194 3.976 4.170 -0.000 0.000 0.250 74 I C 2.513 178.551 176.117 -0.132 0.000 1.112 74 I CA 0.738 61.997 61.300 -0.069 0.000 1.438 74 I CB -0.131 37.861 38.000 -0.013 0.000 1.111 74 I HN 0.162 nan 8.210 nan 0.000 0.431 75 K N 0.823 121.107 120.400 -0.194 0.000 2.365 75 K HA -0.128 4.192 4.320 -0.000 0.000 0.199 75 K C 1.483 177.902 176.600 -0.302 0.000 1.045 75 K CA 1.164 57.329 56.287 -0.205 0.000 0.962 75 K CB 0.313 32.704 32.500 -0.181 0.000 0.759 75 K HN 0.187 nan 8.250 nan 0.000 0.469 76 E N -0.281 119.647 120.200 -0.452 0.000 2.465 76 E HA 0.093 4.443 4.350 -0.000 0.000 0.209 76 E C 1.304 177.625 176.600 -0.464 0.000 0.951 76 E CA 0.261 56.305 56.400 -0.593 0.000 0.997 76 E CB 0.742 29.829 29.700 -1.020 0.000 1.025 76 E HN 0.294 nan 8.360 nan 0.000 0.500 77 L N -0.924 120.127 121.223 -0.286 0.000 2.993 77 L HA 0.360 4.700 4.340 -0.000 0.000 0.264 77 L C 0.717 177.582 176.870 -0.007 0.000 1.154 77 L CA 0.191 54.965 54.840 -0.111 0.000 0.972 77 L CB 0.850 42.899 42.059 -0.018 0.000 1.373 77 L HN 0.039 nan 8.230 nan 0.000 0.564 78 G N 1.146 109.928 108.800 -0.030 0.000 2.663 78 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.686 78 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.686 78 G C 0.004 174.936 174.900 0.053 0.000 1.246 78 G CA -0.534 44.568 45.100 0.003 0.000 0.795 78 G HN 0.271 nan 8.290 nan 0.000 0.627 79 E N 0.225 120.442 120.200 0.028 0.000 2.510 79 E HA 0.033 4.383 4.350 -0.000 0.000 0.202 79 E C 1.239 177.856 176.600 0.028 0.000 1.072 79 E CA 1.346 57.767 56.400 0.035 0.000 0.883 79 E CB 0.073 29.781 29.700 0.014 0.000 0.818 79 E HN 0.669 nan 8.360 nan 0.000 0.548 80 E N -0.666 119.551 120.200 0.029 0.000 2.794 80 E HA 0.111 4.461 4.350 -0.000 0.000 0.203 80 E C 0.480 177.077 176.600 -0.006 0.000 0.953 80 E CA -0.290 56.105 56.400 -0.009 0.000 1.284 80 E CB 0.975 30.670 29.700 -0.007 0.000 1.077 80 E HN 0.146 nan 8.360 nan 0.000 0.508 81 G N 1.592 110.439 108.800 0.079 0.000 2.707 81 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.231 81 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.231 81 G C -0.123 174.823 174.900 0.076 0.000 1.246 81 G CA 0.088 45.280 45.100 0.155 0.000 0.852 81 G HN 0.079 nan 8.290 nan 0.000 0.584 82 D N 0.415 120.912 120.400 0.161 0.000 2.558 82 D HA 0.395 5.035 4.640 -0.000 0.000 0.221 82 D C -0.312 176.235 176.300 0.412 0.000 1.143 82 D CA -0.165 53.950 54.000 0.191 0.000 1.010 82 D CB -0.519 40.366 40.800 0.141 0.000 1.068 82 D HN 0.430 nan 8.370 nan 0.000 0.511 83 Y N -0.925 119.515 120.300 0.233 0.000 2.725 83 Y HA 0.542 5.092 4.550 -0.000 0.000 0.333 83 Y C -1.859 174.003 175.900 -0.064 0.000 1.242 83 Y CA -1.453 56.670 58.100 0.039 0.000 1.059 83 Y CB 0.927 39.386 38.460 -0.002 0.000 1.306 83 Y HN 0.038 nan 8.280 nan 0.000 0.454 84 K N 2.296 122.679 120.400 -0.029 0.000 2.571 84 K HA 0.591 4.911 4.320 -0.000 0.000 0.252 84 K C -2.068 174.697 176.600 0.276 0.000 0.956 84 K CA -0.849 55.449 56.287 0.018 0.000 0.822 84 K CB 2.518 34.968 32.500 -0.082 0.000 1.286 84 K HN 0.999 nan 8.250 nan 0.000 0.439 85 M N 1.998 121.783 119.600 0.308 0.000 2.535 85 M HA 0.466 4.946 4.480 -0.000 0.000 0.314 85 M C -1.483 174.986 176.300 0.282 0.000 1.153 85 M CA -0.094 55.378 55.300 0.286 0.000 0.924 85 M CB 2.711 35.466 32.600 0.257 0.000 1.710 85 M HN 0.805 nan 8.290 nan 0.000 0.451 86 T N 4.118 118.853 114.554 0.302 0.000 2.886 86 T HA 0.514 4.864 4.350 -0.000 0.000 0.292 86 T C -1.538 173.313 174.700 0.252 0.000 1.012 86 T CA -0.607 61.654 62.100 0.269 0.000 0.982 86 T CB 1.634 70.662 68.868 0.266 0.000 1.018 86 T HN 0.603 nan 8.240 nan 0.000 0.451 87 L N 4.370 125.672 121.223 0.132 0.000 2.283 87 L HA 0.454 4.794 4.340 -0.000 0.000 0.281 87 L C 1.352 178.161 176.870 -0.102 0.000 1.033 87 L CA -0.484 54.246 54.840 -0.184 0.000 0.848 87 L CB 0.454 42.317 42.059 -0.327 0.000 1.226 87 L HN 0.635 nan 8.230 nan 0.000 0.429 88 R N 1.910 122.355 120.500 -0.090 0.000 2.299 88 R HA 0.163 4.503 4.340 -0.000 0.000 0.197 88 R C -0.241 176.117 176.300 0.097 0.000 0.971 88 R CA 0.011 56.147 56.100 0.059 0.000 1.030 88 R CB -0.154 30.191 30.300 0.076 0.000 0.932 88 R HN 0.343 nan 8.270 nan 0.000 0.477 89 K N 1.267 121.619 120.400 -0.080 0.000 2.156 89 K HA 0.388 4.708 4.320 -0.000 0.000 0.254 89 K C -0.905 175.612 176.600 -0.139 0.000 0.950 89 K CA -0.712 55.576 56.287 0.000 0.000 0.849 89 K CB 1.116 33.570 32.500 -0.077 0.000 1.100 89 K HN -0.135 nan 8.250 nan 0.000 0.434 90 F N 1.923 121.826 119.950 -0.078 0.000 2.551 90 F HA 0.327 4.854 4.527 -0.000 0.000 0.316 90 F C -1.876 173.687 175.800 -0.395 0.000 1.089 90 F CA -2.424 55.457 58.000 -0.198 0.000 0.915 90 F CB 1.776 40.542 39.000 -0.391 0.000 1.186 90 F HN 0.262 nan 8.300 nan 0.000 0.456 91 P HA 0.141 nan 4.420 nan 0.000 0.273 91 P C -0.125 177.079 177.300 -0.160 0.000 1.428 91 P CA 0.127 63.158 63.100 -0.115 0.000 0.995 91 P CB 0.309 31.984 31.700 -0.042 0.000 1.286 92 H N 0.877 119.987 119.070 0.067 0.000 2.516 92 H HA 0.051 4.607 4.556 -0.000 0.000 0.284 92 H C 0.849 176.192 175.328 0.025 0.000 0.999 92 H CA 0.406 56.475 56.048 0.035 0.000 1.303 92 H CB 0.202 29.984 29.762 0.033 0.000 1.452 92 H HN 0.379 nan 8.280 nan 0.000 0.530 93 Q N 2.208 122.100 119.800 0.154 0.000 2.281 93 Q HA 0.162 4.502 4.340 -0.000 0.000 0.267 93 Q C -0.740 175.324 176.000 0.105 0.000 1.053 93 Q CA -0.076 55.808 55.803 0.135 0.000 0.905 93 Q CB 0.392 29.205 28.738 0.125 0.000 1.195 93 Q HN -0.039 nan 8.270 nan 0.000 0.398 94 V N 6.334 126.337 119.914 0.149 0.000 2.583 94 V HA 0.248 4.368 4.120 -0.000 0.000 0.287 94 V C 0.190 176.419 176.094 0.225 0.000 1.051 94 V CA -0.305 62.087 62.300 0.153 0.000 1.010 94 V CB 0.677 32.569 31.823 0.115 0.000 0.988 94 V HN 0.715 nan 8.190 nan 0.000 0.478 95 L N 5.642 126.907 121.223 0.070 0.000 2.346 95 L HA 0.685 5.025 4.340 -0.000 0.000 0.274 95 L C 0.112 176.985 176.870 0.006 0.000 1.007 95 L CA -0.707 54.127 54.840 -0.009 0.000 0.818 95 L CB 1.841 43.709 42.059 -0.318 0.000 1.284 95 L HN 0.599 nan 8.230 nan 0.000 0.424 96 R N 0.884 121.408 120.500 0.039 0.000 2.893 96 R HA 0.739 5.079 4.340 -0.000 0.000 0.245 96 R C -1.077 175.289 176.300 0.109 0.000 1.192 96 R CA -0.928 55.165 56.100 -0.012 0.000 1.077 96 R CB 1.791 31.942 30.300 -0.247 0.000 1.253 96 R HN 0.599 nan 8.270 nan 0.000 0.505 97 E N 0.648 120.860 120.200 0.020 0.000 2.397 97 E HA 0.072 4.422 4.350 -0.000 0.000 0.293 97 E C -1.730 174.861 176.600 -0.015 0.000 0.930 97 E CA -0.547 55.879 56.400 0.044 0.000 0.793 97 E CB 1.242 31.010 29.700 0.113 0.000 1.259 97 E HN 0.470 nan 8.360 nan 0.000 0.406 98 N N 4.487 123.166 118.700 -0.034 0.000 2.663 98 N HA 0.104 4.844 4.740 -0.000 0.000 0.250 98 N C -0.843 174.664 175.510 -0.004 0.000 1.129 98 N CA -0.133 52.901 53.050 -0.026 0.000 0.995 98 N CB 0.291 38.758 38.487 -0.033 0.000 1.324 98 N HN 0.443 nan 8.380 nan 0.000 0.512 112 G N 1.910 110.716 108.800 0.011 0.000 2.665 112 G HA2 0.185 4.145 3.960 -0.000 0.000 0.204 112 G HA3 0.185 4.145 3.960 -0.000 0.000 0.204 112 G C 0.700 175.605 174.900 0.007 0.000 1.883 112 G CA -0.057 45.047 45.100 0.007 0.000 0.734 112 G HN 0.372 nan 8.290 nan 0.000 0.811 113 M N 1.228 120.833 119.600 0.007 0.000 2.431 113 M HA 0.346 4.826 4.480 -0.000 0.000 0.237 113 M C 0.949 177.258 176.300 0.016 0.000 1.130 113 M CA -0.289 55.016 55.300 0.008 0.000 1.002 113 M CB -0.379 32.223 32.600 0.004 0.000 1.524 113 M HN 0.287 nan 8.290 nan 0.000 0.482 114 R N 0.999 121.510 120.500 0.017 0.000 2.389 114 R HA 0.396 4.736 4.340 -0.000 0.000 0.295 114 R C 0.272 176.591 176.300 0.031 0.000 1.075 114 R CA 0.603 56.715 56.100 0.021 0.000 1.005 114 R CB 0.478 30.788 30.300 0.017 0.000 0.987 114 R HN 0.282 nan 8.270 nan 0.000 0.452 115 A N 3.204 126.047 122.820 0.039 0.000 2.203 115 A HA -0.225 4.095 4.320 -0.000 0.000 0.279 115 A C 0.914 178.543 177.584 0.075 0.000 1.396 115 A CA 0.981 53.053 52.037 0.057 0.000 0.747 115 A CB -1.636 17.394 19.000 0.049 0.000 1.151 115 A HN 1.005 nan 8.150 nan 0.000 0.345 116 A N 0.789 123.656 122.820 0.079 0.000 2.178 116 A HA 0.423 4.743 4.320 -0.000 0.000 0.211 116 A C 0.623 178.257 177.584 0.083 0.000 1.157 116 A CA 0.437 52.512 52.037 0.064 0.000 0.780 116 A CB -0.090 18.929 19.000 0.032 0.000 0.828 116 A HN 1.655 nan 8.150 nan 0.000 0.476 117 F N 1.987 121.934 119.950 -0.006 0.000 2.473 117 F HA 0.271 4.798 4.527 -0.000 0.000 0.405 117 F C 1.231 177.033 175.800 0.004 0.000 0.988 117 F CA 0.115 58.108 58.000 -0.011 0.000 1.096 117 F CB -0.058 38.939 39.000 -0.006 0.000 0.944 117 F HN 0.182 nan 8.300 nan 0.000 0.530 118 G N 6.055 114.614 108.800 -0.401 0.000 2.636 118 G HA2 0.233 4.193 3.960 -0.000 0.000 0.246 118 G HA3 0.233 4.193 3.960 -0.000 0.000 0.246 118 G C -0.720 174.083 174.900 -0.162 0.000 1.216 118 G CA -0.827 44.138 45.100 -0.225 0.000 0.854 118 G HN 0.865 nan 8.290 nan 0.000 0.572 119 K N -0.190 120.193 120.400 -0.028 0.000 2.098 119 K HA 0.470 4.790 4.320 -0.000 0.000 0.257 119 K C -0.113 176.504 176.600 0.028 0.000 0.999 119 K CA -0.802 55.508 56.287 0.038 0.000 0.924 119 K CB 1.361 33.894 32.500 0.054 0.000 1.028 119 K HN 0.303 nan 8.250 nan 0.000 0.466 120 I N 2.582 123.196 120.570 0.072 0.000 2.618 120 I HA -0.091 4.079 4.170 -0.000 0.000 0.284 120 I C 0.950 177.090 176.117 0.038 0.000 1.146 120 I CA -0.164 61.179 61.300 0.073 0.000 1.425 120 I CB 0.984 39.043 38.000 0.098 0.000 1.383 120 I HN 0.693 nan 8.210 nan 0.000 0.562 121 V N 2.012 121.934 119.914 0.014 0.000 3.426 121 V HA 0.652 4.772 4.120 -0.000 0.000 0.271 121 V C 0.486 176.565 176.094 -0.025 0.000 1.530 121 V CA 0.500 62.800 62.300 0.000 0.000 1.021 121 V CB 0.146 31.975 31.823 0.011 0.000 0.824 121 V HN 0.879 nan 8.190 nan 0.000 0.432 122 G N 0.442 109.202 108.800 -0.067 0.000 2.490 122 G HA2 0.591 4.551 3.960 -0.000 0.000 0.308 122 G HA3 0.591 4.551 3.960 -0.000 0.000 0.308 122 G C -0.890 173.926 174.900 -0.140 0.000 1.286 122 G CA 0.274 45.321 45.100 -0.088 0.000 0.825 122 G HN 0.902 nan 8.290 nan 0.000 0.479 123 T N -2.894 111.551 114.554 -0.182 0.000 2.900 123 T HA 0.931 5.281 4.350 -0.000 0.000 0.303 123 T C -0.452 174.231 174.700 -0.028 0.000 1.142 123 T CA 0.120 62.138 62.100 -0.137 0.000 1.007 123 T CB 1.767 70.497 68.868 -0.230 0.000 1.156 123 T HN 2.269 nan 8.240 nan 0.000 0.490 124 A N 0.859 123.676 122.820 -0.005 0.000 2.594 124 A HA 0.983 5.303 4.320 -0.000 0.000 0.291 124 A C -0.779 176.820 177.584 0.026 0.000 1.105 124 A CA -0.775 51.276 52.037 0.024 0.000 0.694 124 A CB 1.305 20.320 19.000 0.026 0.000 1.291 124 A HN 1.731 nan 8.150 nan 0.000 0.410 125 A N 0.825 123.656 122.820 0.019 0.000 2.304 125 A HA 0.712 5.032 4.320 -0.000 0.000 0.323 125 A C -0.120 177.486 177.584 0.037 0.000 1.195 125 A CA -0.611 51.439 52.037 0.022 0.000 0.826 125 A CB 0.576 19.567 19.000 -0.015 0.000 1.184 125 A HN 0.719 nan 8.150 nan 0.000 0.496 126 R N 1.460 121.997 120.500 0.062 0.000 2.234 126 R HA 0.467 4.807 4.340 -0.000 0.000 0.324 126 R C -1.208 175.116 176.300 0.039 0.000 1.054 126 R CA -0.238 55.895 56.100 0.055 0.000 0.912 126 R CB 1.223 31.564 30.300 0.069 0.000 1.030 126 R HN 0.435 nan 8.270 nan 0.000 0.455 127 V N 4.404 124.331 119.914 0.021 0.000 2.444 127 V HA 0.152 4.272 4.120 -0.000 0.000 0.294 127 V C -0.131 175.968 176.094 0.007 0.000 1.022 127 V CA -0.939 61.365 62.300 0.006 0.000 0.850 127 V CB 1.722 33.535 31.823 -0.018 0.000 0.992 127 V HN 0.617 nan 8.190 nan 0.000 0.426 128 Q N 2.592 122.397 119.800 0.009 0.000 2.299 128 Q HA 0.547 4.887 4.340 -0.000 0.000 0.246 128 Q C 0.393 176.392 176.000 -0.001 0.000 0.935 128 Q CA -0.244 55.563 55.803 0.008 0.000 0.887 128 Q CB 1.645 30.390 28.738 0.012 0.000 1.223 128 Q HN 0.889 nan 8.270 nan 0.000 0.439 129 A N 0.695 123.514 122.820 -0.002 0.000 2.540 129 A HA 0.393 4.713 4.320 -0.000 0.000 0.239 129 A C 1.205 178.785 177.584 -0.007 0.000 1.061 129 A CA 0.942 52.975 52.037 -0.008 0.000 0.758 129 A CB -0.418 18.577 19.000 -0.008 0.000 0.991 129 A HN 1.011 nan 8.150 nan 0.000 0.502 130 G N 1.262 110.055 108.800 -0.011 0.000 2.195 130 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.246 130 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.246 130 G C 0.093 174.989 174.900 -0.007 0.000 0.984 130 G CA 0.470 45.565 45.100 -0.008 0.000 0.633 130 G HN 0.871 nan 8.290 nan 0.000 0.525 131 E N 0.458 120.652 120.200 -0.010 0.000 2.349 131 E HA 0.427 4.777 4.350 -0.000 0.000 0.262 131 E C 0.207 176.792 176.600 -0.026 0.000 1.088 131 E CA -0.382 56.012 56.400 -0.011 0.000 0.899 131 E CB 0.468 30.163 29.700 -0.010 0.000 1.044 131 E HN 0.510 nan 8.360 nan 0.000 0.420 132 Q N 1.631 121.417 119.800 -0.024 0.000 2.296 132 Q HA 0.130 4.470 4.340 -0.000 0.000 0.257 132 Q C 0.250 176.199 176.000 -0.085 0.000 0.942 132 Q CA -0.240 55.539 55.803 -0.041 0.000 0.939 132 Q CB 1.348 30.079 28.738 -0.012 0.000 1.198 132 Q HN 0.398 nan 8.270 nan 0.000 0.429 133 L N 2.566 123.704 121.223 -0.142 0.000 2.200 133 L HA 0.311 4.651 4.340 -0.000 0.000 0.200 133 L C -0.539 176.046 176.870 -0.475 0.000 1.072 133 L CA 1.452 56.111 54.840 -0.303 0.000 0.787 133 L CB 0.515 42.389 42.059 -0.309 0.000 0.957 133 L HN 0.497 nan 8.230 nan 0.000 0.459 134 F N -1.061 118.774 119.950 -0.191 0.000 2.561 134 F HA 0.593 5.120 4.527 -0.000 0.000 0.321 134 F C -0.157 175.564 175.800 -0.132 0.000 1.065 134 F CA -0.709 57.185 58.000 -0.175 0.000 0.934 134 F CB 2.085 40.894 39.000 -0.318 0.000 1.215 134 F HN -0.399 nan 8.300 nan 0.000 0.471 135 T N 1.571 116.263 114.554 0.230 0.000 3.032 135 T HA 0.729 5.079 4.350 -0.000 0.000 0.312 135 T C -1.176 173.538 174.700 0.022 0.000 1.078 135 T CA -0.694 61.458 62.100 0.087 0.000 1.028 135 T CB 1.670 70.504 68.868 -0.056 0.000 1.091 135 T HN 0.750 nan 8.240 nan 0.000 0.457 136 A N 2.480 125.234 122.820 -0.110 0.000 2.384 136 A HA 0.911 5.231 4.320 -0.000 0.000 0.312 136 A C -1.921 175.334 177.584 -0.548 0.000 1.113 136 A CA -0.758 51.157 52.037 -0.204 0.000 0.779 136 A CB 1.139 20.047 19.000 -0.153 0.000 1.307 136 A HN 0.809 nan 8.150 nan 0.000 0.436 137 Y N 0.140 120.368 120.300 -0.120 0.000 2.329 137 Y HA 0.521 5.071 4.550 -0.000 0.000 0.328 137 Y C 0.413 176.073 175.900 -0.400 0.000 0.992 137 Y CA -0.670 57.271 58.100 -0.264 0.000 1.151 137 Y CB 1.834 40.022 38.460 -0.453 0.000 1.150 137 Y HN 1.027 nan 8.280 nan 0.000 0.450 138 C N 0.440 119.788 119.300 0.080 0.000 3.336 138 C HA 0.651 5.111 4.460 -0.000 0.000 0.352 138 C C -0.898 174.331 174.990 0.399 0.000 1.567 138 C CA -1.058 58.115 59.018 0.260 0.000 1.328 138 C CB 1.574 29.384 27.740 0.117 0.000 1.922 138 C HN 0.755 nan 8.230 nan 0.000 0.439 139 N N 0.508 119.394 118.700 0.310 0.000 2.495 139 N HA 0.335 5.075 4.740 -0.000 0.000 0.280 139 N C 1.231 176.813 175.510 0.120 0.000 1.168 139 N CA -0.431 52.736 53.050 0.196 0.000 0.978 139 N CB 1.631 40.204 38.487 0.143 0.000 1.191 139 N HN 0.646 nan 8.380 nan 0.000 0.497 140 V N 1.125 121.089 119.914 0.083 0.000 2.660 140 V HA -0.243 3.877 4.120 -0.000 0.000 0.257 140 V C 1.858 177.970 176.094 0.031 0.000 1.088 140 V CA 1.676 64.006 62.300 0.050 0.000 1.106 140 V CB -0.677 31.168 31.823 0.037 0.000 0.686 140 V HN 0.620 nan 8.190 nan 0.000 0.481 141 E N 0.390 120.616 120.200 0.044 0.000 2.016 141 E HA -0.152 4.198 4.350 -0.000 0.000 0.190 141 E C 1.227 177.840 176.600 0.021 0.000 0.985 141 E CA 1.268 57.687 56.400 0.032 0.000 0.802 141 E CB -0.231 29.502 29.700 0.056 0.000 0.762 141 E HN 0.612 nan 8.360 nan 0.000 0.448 142 D N 0.692 121.138 120.400 0.077 0.000 2.344 142 D HA 0.076 4.716 4.640 -0.000 0.000 0.242 142 D C 1.099 177.403 176.300 0.007 0.000 1.159 142 D CA 0.149 54.216 54.000 0.111 0.000 0.859 142 D CB 0.308 41.203 40.800 0.158 0.000 0.925 142 D HN 0.119 nan 8.370 nan 0.000 0.510 143 A N 0.723 123.523 122.820 -0.034 0.000 1.969 143 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 143 A C 2.049 179.568 177.584 -0.108 0.000 1.169 143 A CA 0.908 52.911 52.037 -0.057 0.000 0.635 143 A CB 0.065 19.047 19.000 -0.031 0.000 0.810 143 A HN 0.001 nan 8.150 nan 0.000 0.445 144 E N -0.574 119.529 120.200 -0.162 0.000 2.230 144 E HA -0.075 4.275 4.350 -0.000 0.000 0.192 144 E C 1.601 178.094 176.600 -0.177 0.000 0.987 144 E CA 0.562 56.851 56.400 -0.186 0.000 0.841 144 E CB -0.373 29.191 29.700 -0.227 0.000 0.783 144 E HN 0.695 nan 8.360 nan 0.000 0.481 145 H N 0.095 119.117 119.070 -0.079 0.000 2.423 145 H HA -0.030 4.526 4.556 -0.000 0.000 0.297 145 H C 2.191 177.436 175.328 -0.138 0.000 1.075 145 H CA 0.882 56.890 56.048 -0.067 0.000 1.342 145 H CB -0.207 29.479 29.762 -0.126 0.000 1.395 145 H HN 0.023 nan 8.280 nan 0.000 0.530 146 V N 1.100 120.926 119.914 -0.148 0.000 2.591 146 V HA -0.134 3.986 4.120 -0.000 0.000 0.249 146 V C 1.915 177.673 176.094 -0.559 0.000 1.053 146 V CA 1.403 63.445 62.300 -0.430 0.000 1.068 146 V CB -0.176 31.365 31.823 -0.470 0.000 0.689 146 V HN 0.216 nan 8.190 nan 0.000 0.462 147 K N -0.273 119.952 120.400 -0.291 0.000 2.211 147 K HA -0.154 4.166 4.320 -0.000 0.000 0.203 147 K C 2.054 178.575 176.600 -0.131 0.000 1.050 147 K CA 1.501 57.689 56.287 -0.165 0.000 0.945 147 K CB 0.002 32.458 32.500 -0.074 0.000 0.732 147 K HN 0.418 nan 8.250 nan 0.000 0.451 148 E N 0.686 120.796 120.200 -0.150 0.000 2.230 148 E HA 0.008 4.358 4.350 -0.000 0.000 0.192 148 E C 1.583 177.989 176.600 -0.323 0.000 0.987 148 E CA 0.790 57.068 56.400 -0.204 0.000 0.841 148 E CB 0.067 29.677 29.700 -0.151 0.000 0.783 148 E HN 0.257 nan 8.360 nan 0.000 0.481 149 A N -0.376 122.297 122.820 -0.244 0.000 2.014 149 A HA -0.038 4.282 4.320 -0.000 0.000 0.218 149 A C 1.999 179.520 177.584 -0.105 0.000 1.163 149 A CA 0.728 52.638 52.037 -0.213 0.000 0.652 149 A CB -0.692 18.198 19.000 -0.184 0.000 0.808 149 A HN 0.378 nan 8.150 nan 0.000 0.449 150 F N -1.045 118.751 119.950 -0.257 0.000 2.234 150 F HA -0.045 4.482 4.527 -0.000 0.000 0.296 150 F C 2.639 178.184 175.800 -0.425 0.000 1.089 150 F CA 0.632 58.480 58.000 -0.253 0.000 1.343 150 F CB -0.051 38.883 39.000 -0.111 0.000 1.040 150 F HN 0.184 nan 8.300 nan 0.000 0.498 151 R N 1.215 121.526 120.500 -0.316 0.000 2.091 151 R HA -0.149 4.191 4.340 -0.000 0.000 0.238 151 R C 2.136 177.900 176.300 -0.894 0.000 1.136 151 R CA 1.344 56.931 56.100 -0.855 0.000 0.959 151 R CB -0.179 29.870 30.300 -0.418 0.000 0.856 151 R HN 0.238 nan 8.270 nan 0.000 0.437 152 R N -0.537 119.678 120.500 -0.475 0.000 2.148 152 R HA -0.010 4.330 4.340 -0.000 0.000 0.223 152 R C 2.160 178.302 176.300 -0.264 0.000 1.088 152 R CA 0.975 56.873 56.100 -0.336 0.000 0.985 152 R CB -0.073 30.061 30.300 -0.277 0.000 0.880 152 R HN 0.220 nan 8.270 nan 0.000 0.451 153 A N 1.168 123.832 122.820 -0.259 0.000 1.898 153 A HA -0.155 4.165 4.320 -0.000 0.000 0.214 153 A C 1.861 179.420 177.584 -0.042 0.000 1.183 153 A CA 0.864 52.800 52.037 -0.169 0.000 0.622 153 A CB -0.555 18.291 19.000 -0.257 0.000 0.824 153 A HN 0.498 nan 8.150 nan 0.000 0.444 154 Y N -0.230 120.051 120.300 -0.031 0.000 2.639 154 Y HA 0.097 4.647 4.550 -0.000 0.000 0.297 154 Y C 1.331 177.224 175.900 -0.012 0.000 1.151 154 Y CA 0.243 58.334 58.100 -0.015 0.000 1.335 154 Y CB -1.109 37.339 38.460 -0.020 0.000 0.994 154 Y HN 0.228 nan 8.280 nan 0.000 0.548 155 N N 0.981 119.782 118.700 0.168 0.000 2.467 155 N HA -0.026 4.714 4.740 -0.000 0.000 0.184 155 N C 0.631 176.185 175.510 0.074 0.000 1.106 155 N CA 0.500 53.636 53.050 0.144 0.000 0.892 155 N CB 0.071 38.563 38.487 0.008 0.000 0.969 155 N HN 0.543 nan 8.380 nan 0.000 0.454 156 K N 0.553 120.987 120.400 0.056 0.000 2.414 156 K HA 0.259 4.579 4.320 -0.000 0.000 0.204 156 K C 0.158 176.788 176.600 0.050 0.000 1.026 156 K CA 0.010 56.318 56.287 0.035 0.000 1.108 156 K CB 0.781 33.286 32.500 0.007 0.000 0.855 156 K HN 0.187 nan 8.250 nan 0.000 0.517 157 I N -3.744 116.870 120.570 0.074 0.000 2.647 157 I HA 0.324 4.494 4.170 -0.000 0.000 0.295 157 I C 0.956 177.104 176.117 0.051 0.000 1.078 157 I CA -0.865 60.473 61.300 0.063 0.000 1.048 157 I CB 2.018 40.064 38.000 0.077 0.000 1.239 157 I HN -0.223 nan 8.210 nan 0.000 0.421 158 T N 2.774 117.350 114.554 0.036 0.000 2.564 158 T HA -0.115 4.235 4.350 -0.000 0.000 0.264 158 T C -1.105 173.601 174.700 0.011 0.000 1.100 158 T CA 2.030 64.145 62.100 0.025 0.000 1.171 158 T CB -1.629 67.253 68.868 0.024 0.000 0.863 158 T HN 0.689 nan 8.240 nan 0.000 0.430 159 P HA 0.337 nan 4.420 nan 0.000 0.274 159 P C -0.575 176.695 177.300 -0.052 0.000 1.246 159 P CA -0.163 62.925 63.100 -0.021 0.000 0.795 159 P CB 0.706 32.395 31.700 -0.019 0.000 1.006 160 S N -0.380 115.268 115.700 -0.087 0.000 2.603 160 S HA 0.396 4.866 4.470 -0.000 0.000 0.268 160 S C 0.049 174.546 174.600 -0.171 0.000 1.317 160 S CA -0.208 57.890 58.200 -0.169 0.000 1.012 160 S CB 0.048 63.158 63.200 -0.148 0.000 0.926 160 S HN 0.546 nan 8.310 nan 0.000 0.539 161 C N 1.094 120.224 119.300 -0.283 0.000 3.171 161 C HA 0.622 5.081 4.460 -0.000 0.000 0.308 161 C C -0.315 174.574 174.990 -0.169 0.000 1.334 161 C CA -1.114 57.799 59.018 -0.175 0.000 1.473 161 C CB 1.594 29.286 27.740 -0.080 0.000 1.866 161 C HN 0.845 nan 8.230 nan 0.000 0.465 162 R N 0.811 121.272 120.500 -0.066 0.000 2.589 162 R HA 0.701 5.041 4.340 -0.000 0.000 0.293 162 R C -1.253 175.070 176.300 0.038 0.000 0.963 162 R CA -0.435 55.653 56.100 -0.021 0.000 0.905 162 R CB 1.273 31.565 30.300 -0.014 0.000 1.144 162 R HN 0.601 nan 8.270 nan 0.000 0.459 163 I N 2.169 122.797 120.570 0.097 0.000 2.310 163 I HA 0.109 4.279 4.170 -0.000 0.000 0.287 163 I C -0.223 175.967 176.117 0.122 0.000 1.073 163 I CA -0.296 61.106 61.300 0.169 0.000 1.216 163 I CB 0.764 38.918 38.000 0.257 0.000 1.415 163 I HN 0.437 nan 8.210 nan 0.000 0.480 164 D N 4.632 125.090 120.400 0.097 0.000 2.198 164 D HA 0.134 4.774 4.640 -0.000 0.000 0.245 164 D C -0.490 175.858 176.300 0.080 0.000 1.079 164 D CA -0.039 54.003 54.000 0.070 0.000 0.854 164 D CB 1.930 42.756 40.800 0.044 0.000 1.148 164 D HN 0.312 nan 8.370 nan 0.000 0.456 165 S N 2.501 118.238 115.700 0.061 0.000 2.410 165 S HA 0.345 4.815 4.470 -0.000 0.000 0.304 165 S C 0.418 175.045 174.600 0.046 0.000 1.095 165 S CA -0.528 57.703 58.200 0.052 0.000 1.089 165 S CB 0.612 63.837 63.200 0.041 0.000 0.968 165 S HN 0.426 nan 8.310 nan 0.000 0.480 166 S N 5.325 121.053 115.700 0.047 0.000 2.282 166 S HA 0.317 4.787 4.470 -0.000 0.000 0.184 166 S C -2.354 172.282 174.600 0.059 0.000 1.310 166 S CA -0.592 57.639 58.200 0.052 0.000 1.682 166 S CB -0.914 62.320 63.200 0.056 0.000 0.641 166 S HN 0.559 nan 8.310 nan 0.000 0.404 167 P HA 0.265 nan 4.420 nan 0.000 0.253 167 P C -1.412 175.932 177.300 0.073 0.000 1.170 167 P CA 0.808 63.956 63.100 0.080 0.000 0.806 167 P CB -0.108 31.657 31.700 0.108 0.000 0.775 168 A N 3.740 126.593 122.820 0.056 0.000 1.943 168 A HA 0.476 4.796 4.320 -0.000 0.000 0.293 168 A C 0.490 178.096 177.584 0.036 0.000 1.143 168 A CA -0.218 51.848 52.037 0.048 0.000 0.916 168 A CB -0.126 18.900 19.000 0.043 0.000 1.297 168 A HN 0.433 nan 8.150 nan 0.000 0.372 169 G N 0.586 109.406 108.800 0.034 0.000 3.936 169 G HA2 0.302 4.262 3.960 -0.000 0.000 0.296 169 G HA3 0.302 4.262 3.960 -0.000 0.000 0.296 169 G C -0.028 174.885 174.900 0.022 0.000 1.121 169 G CA -0.260 44.855 45.100 0.026 0.000 0.899 169 G HN 0.662 nan 8.290 nan 0.000 0.542 170 N N 1.179 119.892 118.700 0.022 0.000 3.131 170 N HA 0.445 5.185 4.740 -0.000 0.000 0.312 170 N C 0.569 176.085 175.510 0.011 0.000 1.433 170 N CA -0.426 52.634 53.050 0.017 0.000 1.141 170 N CB 1.153 39.652 38.487 0.019 0.000 1.431 170 N HN 0.312 nan 8.380 nan 0.000 0.523 171 A N 0.000 122.826 122.820 0.010 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 0.006 0.000 0.836 171 A CB 0.000 19.005 19.000 0.008 0.000 0.831 171 A HN 0.000 nan 8.150 nan 0.000 0.486