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 2hgr_1_L DATA FIRST_RESID 2 DATA SEQUENCE EQYYGTGRRK EAVARVFLRP GNGKVTVNGQ DFNEYFQGLV RAVAALEPLR DATA SEQUENCE AVDALGHFDA YITVRGGGKS GQIDAIKLGI ARALVQYNPD YRAKLKPLGF DATA SEQUENCE LTRDARVVER KKYGKHKARR APQYSKR 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.371 176.600 -0.382 0.000 1.382 2 E CA 0.000 56.265 56.400 -0.225 0.000 0.976 2 E CB 0.000 29.616 29.700 -0.139 0.000 0.812 3 Q N -0.055 119.292 119.800 -0.755 0.000 2.518 3 Q HA 0.320 4.660 4.340 0.000 0.000 0.254 3 Q C -2.267 173.253 176.000 -0.801 0.000 0.962 3 Q CA -0.552 54.897 55.803 -0.589 0.000 0.982 3 Q CB 1.337 29.946 28.738 -0.216 0.000 1.516 3 Q HN 0.164 nan 8.270 nan 0.000 0.426 4 Y N 1.636 122.086 120.300 0.250 0.000 2.441 4 Y HA 0.365 4.915 4.550 0.000 0.000 0.334 4 Y C -1.305 174.728 175.900 0.221 0.000 1.061 4 Y CA -0.799 57.438 58.100 0.230 0.000 1.032 4 Y CB 1.356 39.947 38.460 0.219 0.000 1.266 4 Y HN 0.555 nan 8.280 nan 0.000 0.441 5 Y N 1.613 121.951 120.300 0.063 0.000 2.334 5 Y HA 0.737 5.287 4.550 0.000 0.000 0.328 5 Y C 0.050 175.783 175.900 -0.279 0.000 1.130 5 Y CA -0.980 56.888 58.100 -0.387 0.000 1.163 5 Y CB 1.440 39.506 38.460 -0.656 0.000 1.207 5 Y HN 0.869 nan 8.280 nan 0.000 0.471 6 G N 3.676 112.411 108.800 -0.109 0.000 2.782 6 G HA2 0.293 4.253 3.960 0.000 0.000 0.289 6 G HA3 0.293 4.253 3.960 0.000 0.000 0.289 6 G C -1.385 173.271 174.900 -0.407 0.000 1.463 6 G CA -0.428 44.507 45.100 -0.275 0.000 1.019 6 G HN 0.559 nan 8.290 nan 0.000 0.536 7 T N 1.569 115.732 114.554 -0.653 0.000 2.733 7 T HA 0.615 4.965 4.350 0.000 0.000 0.294 7 T C 0.396 174.942 174.700 -0.256 0.000 0.956 7 T CA -0.111 61.688 62.100 -0.502 0.000 0.987 7 T CB 1.195 69.669 68.868 -0.658 0.000 0.920 7 T HN 0.704 nan 8.240 nan 0.000 0.470 8 G N 4.007 112.721 108.800 -0.143 0.000 2.730 8 G HA2 0.675 4.635 3.960 0.000 0.000 0.291 8 G HA3 0.675 4.635 3.960 0.000 0.000 0.291 8 G C -0.792 174.081 174.900 -0.045 0.000 1.456 8 G CA -0.744 44.296 45.100 -0.100 0.000 0.996 8 G HN 0.600 nan 8.290 nan 0.000 0.528 9 R N 1.004 121.482 120.500 -0.035 0.000 2.764 9 R HA 0.848 5.188 4.340 0.000 0.000 0.270 9 R C -0.628 175.668 176.300 -0.006 0.000 1.014 9 R CA -1.156 54.937 56.100 -0.012 0.000 0.904 9 R CB 2.870 33.166 30.300 -0.006 0.000 1.236 9 R HN 0.914 nan 8.270 nan 0.000 0.466 10 R N -0.944 119.558 120.500 0.002 0.000 3.139 10 R HA 0.128 4.468 4.340 0.000 0.000 0.287 10 R C -1.428 174.877 176.300 0.009 0.000 0.978 10 R CA -1.122 54.982 56.100 0.006 0.000 0.837 10 R CB 0.166 30.473 30.300 0.011 0.000 1.330 10 R HN 0.517 nan 8.270 nan 0.000 0.527 11 K N 1.951 122.357 120.400 0.009 0.000 3.602 11 K HA -0.273 4.047 4.320 0.000 0.000 0.274 11 K C -0.284 176.321 176.600 0.008 0.000 0.864 11 K CA 1.600 57.893 56.287 0.009 0.000 0.682 11 K CB -0.918 31.588 32.500 0.011 0.000 1.576 11 K HN 0.831 nan 8.250 nan 0.000 0.447 12 E N -3.332 116.872 120.200 0.008 0.000 2.403 12 E HA -0.261 4.089 4.350 0.000 0.000 0.241 12 E C -0.868 175.736 176.600 0.008 0.000 1.201 12 E CA 1.604 58.009 56.400 0.007 0.000 0.721 12 E CB -2.153 27.551 29.700 0.007 0.000 1.245 12 E HN 0.662 nan 8.360 nan 0.000 0.392 13 A N 0.120 122.945 122.820 0.008 0.000 2.335 13 A HA 0.596 4.916 4.320 0.000 0.000 0.304 13 A C -0.323 177.265 177.584 0.008 0.000 1.118 13 A CA -0.496 51.545 52.037 0.008 0.000 0.757 13 A CB 2.090 21.095 19.000 0.008 0.000 1.188 13 A HN 0.206 nan 8.150 nan 0.000 0.460 14 V N 2.723 122.642 119.914 0.009 0.000 2.304 14 V HA 0.524 4.644 4.120 0.000 0.000 0.269 14 V C 0.520 176.623 176.094 0.014 0.000 1.036 14 V CA 0.145 62.453 62.300 0.014 0.000 0.840 14 V CB 0.910 32.743 31.823 0.017 0.000 1.036 14 V HN 1.082 nan 8.190 nan 0.000 0.466 15 A N 5.946 128.776 122.820 0.017 0.000 2.654 15 A HA 0.490 4.810 4.320 0.000 0.000 0.345 15 A C 0.317 177.927 177.584 0.043 0.000 1.368 15 A CA -0.565 51.484 52.037 0.020 0.000 0.895 15 A CB 0.021 19.030 19.000 0.015 0.000 1.143 15 A HN 0.761 nan 8.150 nan 0.000 0.490 16 R N 2.837 123.390 120.500 0.088 0.000 2.296 16 R HA 0.430 4.770 4.340 0.000 0.000 0.327 16 R C -1.310 175.117 176.300 0.210 0.000 1.137 16 R CA -0.066 56.172 56.100 0.229 0.000 1.020 16 R CB 0.221 30.666 30.300 0.242 0.000 1.110 16 R HN 0.348 nan 8.270 nan 0.000 0.499 17 V N 6.146 126.177 119.914 0.195 0.000 2.407 17 V HA 0.397 4.517 4.120 0.000 0.000 0.278 17 V C -0.524 175.619 176.094 0.082 0.000 1.037 17 V CA -0.275 62.091 62.300 0.111 0.000 0.900 17 V CB 1.005 32.845 31.823 0.028 0.000 0.983 17 V HN 0.550 nan 8.190 nan 0.000 0.459 18 F N 4.803 124.788 119.950 0.058 0.000 2.536 18 F HA 0.605 5.132 4.527 0.000 0.000 0.322 18 F C -0.149 175.727 175.800 0.125 0.000 1.144 18 F CA -0.347 57.696 58.000 0.071 0.000 0.924 18 F CB 1.632 40.580 39.000 -0.088 0.000 1.181 18 F HN 0.234 nan 8.300 nan 0.000 0.438 19 L N 4.049 125.493 121.223 0.368 0.000 2.330 19 L HA 0.735 5.075 4.340 0.000 0.000 0.271 19 L C -0.662 176.394 176.870 0.311 0.000 1.013 19 L CA -0.858 54.206 54.840 0.373 0.000 0.816 19 L CB 2.225 44.624 42.059 0.566 0.000 1.287 19 L HN 0.622 nan 8.230 nan 0.000 0.435 20 R N 2.088 122.582 120.500 -0.009 0.000 2.604 20 R HA 0.329 4.669 4.340 0.000 0.000 0.270 20 R C -2.700 172.974 176.300 -1.043 0.000 1.052 20 R CA -1.902 54.008 56.100 -0.315 0.000 0.902 20 R CB 2.040 32.206 30.300 -0.222 0.000 1.233 20 R HN 0.276 nan 8.270 nan 0.000 0.455 21 P HA -0.115 nan 4.420 nan 0.000 0.259 21 P C -0.223 176.663 177.300 -0.690 0.000 1.155 21 P CA 0.900 63.325 63.100 -1.125 0.000 0.759 21 P CB 0.561 32.075 31.700 -0.311 0.000 0.753 22 G N 2.402 110.859 108.800 -0.571 0.000 2.704 22 G HA2 0.084 4.044 3.960 0.000 0.000 0.118 22 G HA3 0.084 4.044 3.960 0.000 0.000 0.118 22 G C -0.188 174.650 174.900 -0.104 0.000 1.197 22 G CA 0.109 45.050 45.100 -0.266 0.000 1.152 22 G HN 0.501 nan 8.290 nan 0.000 0.571 23 N N -1.833 116.828 118.700 -0.064 0.000 2.477 23 N HA 0.441 5.181 4.740 0.000 0.000 0.167 23 N C 1.120 176.645 175.510 0.025 0.000 1.351 23 N CA 0.521 53.576 53.050 0.008 0.000 1.087 23 N CB 0.719 39.211 38.487 0.009 0.000 1.263 23 N HN 0.755 nan 8.380 nan 0.000 0.408 24 G N 0.266 109.085 108.800 0.031 0.000 4.956 24 G HA2 0.244 4.204 3.960 0.000 0.000 0.263 24 G HA3 0.244 4.204 3.960 0.000 0.000 0.263 24 G C -0.914 174.020 174.900 0.057 0.000 0.958 24 G CA -0.250 44.881 45.100 0.053 0.000 0.749 24 G HN 0.117 nan 8.290 nan 0.000 0.356 25 K N 0.455 120.876 120.400 0.034 0.000 2.202 25 K HA 0.621 4.941 4.320 0.000 0.000 0.264 25 K C -0.101 176.522 176.600 0.037 0.000 1.010 25 K CA -0.296 56.015 56.287 0.039 0.000 0.940 25 K CB 2.019 34.530 32.500 0.019 0.000 0.983 25 K HN -0.005 nan 8.250 nan 0.000 0.475 26 V N 1.181 121.120 119.914 0.042 0.000 2.445 26 V HA 0.189 4.309 4.120 0.000 0.000 0.283 26 V C -0.580 175.538 176.094 0.041 0.000 1.014 26 V CA -0.991 61.311 62.300 0.004 0.000 0.852 26 V CB 1.373 33.124 31.823 -0.120 0.000 1.021 26 V HN 0.704 nan 8.190 nan 0.000 0.435 27 T N 4.141 118.762 114.554 0.112 0.000 2.978 27 T HA 0.152 4.502 4.350 0.000 0.000 0.278 27 T C 0.488 175.235 174.700 0.079 0.000 0.945 27 T CA 0.111 62.314 62.100 0.172 0.000 1.070 27 T CB 0.176 69.327 68.868 0.471 0.000 0.948 27 T HN 0.455 nan 8.240 nan 0.000 0.617 28 V N 5.372 125.313 119.914 0.045 0.000 2.359 28 V HA 0.029 4.149 4.120 0.000 0.000 0.248 28 V C 1.352 177.412 176.094 -0.057 0.000 1.091 28 V CA -0.347 61.963 62.300 0.016 0.000 1.103 28 V CB -1.162 30.750 31.823 0.148 0.000 1.176 28 V HN 0.924 nan 8.190 nan 0.000 0.488 29 N N 3.843 122.475 118.700 -0.114 0.000 2.675 29 N HA -0.268 4.472 4.740 0.000 0.000 0.252 29 N C 1.081 176.557 175.510 -0.056 0.000 1.008 29 N CA 1.621 54.584 53.050 -0.147 0.000 0.779 29 N CB -0.752 37.627 38.487 -0.181 0.000 0.954 29 N HN 1.095 nan 8.380 nan 0.000 0.541 30 G N -3.041 105.779 108.800 0.034 0.000 3.134 30 G HA2 -0.156 3.804 3.960 0.000 0.000 0.195 30 G HA3 -0.156 3.804 3.960 0.000 0.000 0.195 30 G C -0.105 174.836 174.900 0.069 0.000 1.054 30 G CA 0.100 45.235 45.100 0.059 0.000 0.828 30 G HN 0.464 nan 8.290 nan 0.000 0.462 31 Q N 0.291 120.134 119.800 0.072 0.000 2.873 31 Q HA 0.606 4.946 4.340 0.000 0.000 0.297 31 Q C -0.785 175.285 176.000 0.118 0.000 1.064 31 Q CA -0.644 55.222 55.803 0.105 0.000 0.816 31 Q CB 1.411 30.238 28.738 0.149 0.000 1.481 31 Q HN 0.244 nan 8.270 nan 0.000 0.488 32 D N -0.424 120.050 120.400 0.124 0.000 2.383 32 D HA 0.074 4.714 4.640 0.000 0.000 0.248 32 D C 0.331 176.718 176.300 0.145 0.000 1.170 32 D CA -0.208 53.861 54.000 0.116 0.000 0.977 32 D CB 0.584 41.441 40.800 0.096 0.000 1.120 32 D HN 0.487 nan 8.370 nan 0.000 0.481 33 F N 1.406 121.274 119.950 -0.136 0.000 2.066 33 F HA -0.319 4.208 4.527 0.000 0.000 0.302 33 F C 2.043 177.583 175.800 -0.433 0.000 1.254 33 F CA 1.062 58.814 58.000 -0.413 0.000 1.219 33 F CB -0.142 38.665 39.000 -0.321 0.000 0.936 33 F HN 0.380 nan 8.300 nan 0.000 0.542 34 N N 0.826 119.409 118.700 -0.195 0.000 2.651 34 N HA -0.190 4.550 4.740 0.000 0.000 0.193 34 N C 1.410 176.944 175.510 0.041 0.000 1.149 34 N CA 1.021 53.962 53.050 -0.181 0.000 0.933 34 N CB -0.390 37.942 38.487 -0.258 0.000 0.974 34 N HN 0.587 nan 8.380 nan 0.000 0.448 35 E N -0.121 120.143 120.200 0.107 0.000 2.008 35 E HA -0.193 4.157 4.350 0.000 0.000 0.191 35 E C 1.660 178.411 176.600 0.252 0.000 0.986 35 E CA 0.687 57.178 56.400 0.152 0.000 0.807 35 E CB -0.171 29.622 29.700 0.155 0.000 0.766 35 E HN 0.269 nan 8.360 nan 0.000 0.450 36 Y N 0.340 120.803 120.300 0.272 0.000 2.293 36 Y HA -0.066 4.484 4.550 0.000 0.000 0.291 36 Y C 0.824 177.042 175.900 0.530 0.000 1.137 36 Y CA 1.126 59.460 58.100 0.389 0.000 1.202 36 Y CB -0.021 38.733 38.460 0.490 0.000 0.990 36 Y HN 0.026 nan 8.280 nan 0.000 0.537 37 F N 1.511 121.493 119.950 0.053 0.000 2.913 37 F HA 0.086 4.613 4.527 0.000 0.000 0.293 37 F C 0.670 176.422 175.800 -0.081 0.000 1.223 37 F CA -0.907 57.071 58.000 -0.037 0.000 1.393 37 F CB -0.435 38.633 39.000 0.113 0.000 1.102 37 F HN -0.139 nan 8.300 nan 0.000 0.524 38 Q N 1.141 120.970 119.800 0.049 0.000 2.687 38 Q HA -0.126 4.214 4.340 0.000 0.000 0.341 38 Q C 1.412 177.410 176.000 -0.004 0.000 1.074 38 Q CA 0.973 56.781 55.803 0.007 0.000 1.115 38 Q CB 0.265 28.982 28.738 -0.035 0.000 0.996 38 Q HN 0.817 nan 8.270 nan 0.000 0.397 39 G N 3.319 112.121 108.800 0.004 0.000 2.320 39 G HA2 -0.291 3.669 3.960 0.000 0.000 0.291 39 G HA3 -0.291 3.669 3.960 0.000 0.000 0.291 39 G C 0.253 175.151 174.900 -0.003 0.000 0.994 39 G CA 0.575 45.673 45.100 -0.003 0.000 0.760 39 G HN 0.532 nan 8.290 nan 0.000 0.514 40 L N 0.059 121.287 121.223 0.008 0.000 2.319 40 L HA 0.241 4.581 4.340 0.000 0.000 0.280 40 L C 1.845 178.731 176.870 0.028 0.000 1.099 40 L CA -0.959 53.886 54.840 0.007 0.000 0.828 40 L CB 1.490 43.547 42.059 -0.003 0.000 1.150 40 L HN -0.085 nan 8.230 nan 0.000 0.442 41 V N 2.942 122.866 119.914 0.016 0.000 3.330 41 V HA -0.163 3.957 4.120 0.000 0.000 0.273 41 V C 2.268 178.392 176.094 0.050 0.000 1.179 41 V CA 1.005 63.318 62.300 0.022 0.000 1.174 41 V CB -1.143 30.689 31.823 0.015 0.000 0.794 41 V HN 0.745 nan 8.190 nan 0.000 0.527 42 R N 0.898 121.438 120.500 0.066 0.000 2.107 42 R HA -0.068 4.272 4.340 0.000 0.000 0.223 42 R C 2.325 178.782 176.300 0.262 0.000 1.138 42 R CA 1.545 57.715 56.100 0.118 0.000 0.900 42 R CB -1.376 28.942 30.300 0.030 0.000 0.814 42 R HN 0.431 nan 8.270 nan 0.000 0.437 43 A N 0.649 123.731 122.820 0.437 0.000 2.649 43 A HA -0.390 3.930 4.320 0.000 0.000 0.287 43 A C 2.165 179.955 177.584 0.342 0.000 3.583 43 A CA 4.133 56.369 52.037 0.332 0.000 0.999 43 A CB -2.012 16.875 19.000 -0.188 0.000 0.544 43 A HN 0.463 nan 8.150 nan 0.000 0.393 44 V N -1.943 118.032 119.914 0.102 0.000 2.352 44 V HA -0.267 3.853 4.120 0.000 0.000 0.263 44 V C 2.566 178.865 176.094 0.341 0.000 1.103 44 V CA 3.273 65.690 62.300 0.195 0.000 1.099 44 V CB -2.294 29.593 31.823 0.107 0.000 0.685 44 V HN 2.041 nan 8.190 nan 0.000 0.455 45 A N 0.486 123.514 122.820 0.345 0.000 2.204 45 A HA 0.257 4.577 4.320 0.000 0.000 0.220 45 A C 1.531 179.313 177.584 0.330 0.000 1.165 45 A CA 1.696 53.915 52.037 0.302 0.000 0.671 45 A CB -0.727 18.424 19.000 0.250 0.000 0.792 45 A HN 1.656 nan 8.150 nan 0.000 0.473 46 A N -0.767 122.323 122.820 0.450 0.000 2.842 46 A HA 0.638 4.958 4.320 0.000 0.000 0.339 46 A C 0.051 177.704 177.584 0.115 0.000 1.177 46 A CA -0.077 52.075 52.037 0.191 0.000 0.797 46 A CB 0.559 19.589 19.000 0.050 0.000 1.094 46 A HN 0.834 nan 8.150 nan 0.000 0.474 47 L N 0.183 121.507 121.223 0.168 0.000 5.141 47 L HA 0.025 4.365 4.340 0.000 0.000 0.545 47 L C 1.356 178.324 176.870 0.163 0.000 0.710 47 L CA 0.867 55.810 54.840 0.172 0.000 2.339 47 L CB -0.720 41.546 42.059 0.346 0.000 2.242 47 L HN 0.596 nan 8.230 nan 0.000 0.555 48 E N 2.082 122.391 120.200 0.182 0.000 2.070 48 E HA -0.103 4.247 4.350 0.000 0.000 0.197 48 E C -1.018 175.695 176.600 0.188 0.000 1.004 48 E CA 2.420 58.926 56.400 0.176 0.000 0.805 48 E CB -0.791 29.025 29.700 0.194 0.000 0.744 48 E HN 0.408 nan 8.360 nan 0.000 0.451 49 P HA -0.153 nan 4.420 nan 0.000 0.226 49 P C 1.520 178.891 177.300 0.118 0.000 1.146 49 P CA 0.947 64.170 63.100 0.205 0.000 0.773 49 P CB 0.009 31.712 31.700 0.004 0.000 0.772 50 L N -0.994 120.291 121.223 0.104 0.000 2.221 50 L HA 0.152 4.492 4.340 0.000 0.000 0.202 50 L C 2.773 179.708 176.870 0.107 0.000 1.074 50 L CA 0.815 55.713 54.840 0.096 0.000 0.795 50 L CB -0.370 41.748 42.059 0.097 0.000 0.960 50 L HN -0.278 nan 8.230 nan 0.000 0.458 51 R N 0.988 121.550 120.500 0.104 0.000 2.134 51 R HA -0.255 4.085 4.340 0.000 0.000 0.248 51 R C 2.063 178.393 176.300 0.049 0.000 1.143 51 R CA 1.876 58.023 56.100 0.078 0.000 0.957 51 R CB -1.043 29.300 30.300 0.072 0.000 0.867 51 R HN 0.597 nan 8.270 nan 0.000 0.441 52 A N -0.849 122.003 122.820 0.053 0.000 1.855 52 A HA -0.389 3.931 4.320 0.000 0.000 0.290 52 A C 2.197 179.739 177.584 -0.070 0.000 3.052 52 A CA 3.208 55.243 52.037 -0.004 0.000 0.951 52 A CB -1.560 17.461 19.000 0.035 0.000 0.770 52 A HN 0.220 nan 8.150 nan 0.000 0.505 53 V N -1.508 118.386 119.914 -0.033 0.000 2.249 53 V HA 0.076 4.196 4.120 0.000 0.000 0.239 53 V C 1.211 177.291 176.094 -0.022 0.000 1.038 53 V CA 1.879 64.150 62.300 -0.049 0.000 1.005 53 V CB -0.482 31.358 31.823 0.029 0.000 0.646 53 V HN 0.828 nan 8.190 nan 0.000 0.455 54 D N -0.589 119.823 120.400 0.020 0.000 3.779 54 D HA 0.114 4.754 4.640 0.000 0.000 0.111 54 D C -0.754 175.571 176.300 0.042 0.000 0.723 54 D CA 0.794 54.809 54.000 0.025 0.000 1.754 54 D CB -0.912 39.886 40.800 -0.005 0.000 0.883 54 D HN 0.546 nan 8.370 nan 0.000 0.775 55 A N 1.050 123.957 122.820 0.144 0.000 2.547 55 A HA 0.589 4.909 4.320 0.000 0.000 0.298 55 A C -0.942 176.875 177.584 0.388 0.000 1.062 55 A CA -0.539 51.642 52.037 0.241 0.000 0.748 55 A CB 1.289 20.273 19.000 -0.028 0.000 1.288 55 A HN 0.224 nan 8.150 nan 0.000 0.396 56 L N 2.368 123.752 121.223 0.268 0.000 3.288 56 L HA 0.504 4.844 4.340 0.000 0.000 0.293 56 L C 0.911 177.878 176.870 0.162 0.000 1.294 56 L CA 0.663 55.613 54.840 0.182 0.000 1.006 56 L CB 0.755 42.900 42.059 0.144 0.000 1.407 56 L HN 0.987 nan 8.230 nan 0.000 0.592 57 G N -1.801 107.140 108.800 0.234 0.000 3.443 57 G HA2 0.038 3.998 3.960 0.000 0.000 0.252 57 G HA3 0.038 3.998 3.960 0.000 0.000 0.252 57 G C 0.927 175.949 174.900 0.203 0.000 1.015 57 G CA 0.285 45.488 45.100 0.171 0.000 0.891 57 G HN 0.518 nan 8.290 nan 0.000 0.510 58 H N -1.712 117.444 119.070 0.143 0.000 2.885 58 H HA 0.347 4.903 4.556 0.000 0.000 0.260 58 H C -0.654 174.845 175.328 0.285 0.000 0.985 58 H CA -0.490 55.667 56.048 0.181 0.000 1.210 58 H CB 0.553 30.432 29.762 0.195 0.000 1.466 58 H HN 0.089 nan 8.280 nan 0.000 0.493 59 F N 2.498 122.172 119.950 -0.461 0.000 2.508 59 F HA 0.334 4.861 4.527 0.000 0.000 0.325 59 F C -0.198 175.529 175.800 -0.121 0.000 1.090 59 F CA -1.252 56.574 58.000 -0.290 0.000 0.945 59 F CB 1.752 40.523 39.000 -0.382 0.000 1.156 59 F HN -0.083 nan 8.300 nan 0.000 0.463 60 D N 2.980 123.236 120.400 -0.241 0.000 2.316 60 D HA 0.444 5.084 4.640 0.000 0.000 0.245 60 D C -0.674 175.626 176.300 0.001 0.000 1.171 60 D CA 0.186 54.113 54.000 -0.122 0.000 0.856 60 D CB 1.458 42.144 40.800 -0.190 0.000 1.090 60 D HN 0.531 nan 8.370 nan 0.000 0.476 61 A N 3.629 126.480 122.820 0.052 0.000 2.273 61 A HA 0.387 4.707 4.320 0.000 0.000 0.315 61 A C -1.359 176.312 177.584 0.146 0.000 1.256 61 A CA -0.675 51.422 52.037 0.099 0.000 0.851 61 A CB 0.694 19.719 19.000 0.041 0.000 1.172 61 A HN 0.476 nan 8.150 nan 0.000 0.508 62 Y N 2.962 123.277 120.300 0.025 0.000 2.350 62 Y HA 0.707 5.257 4.550 0.000 0.000 0.338 62 Y C -1.450 174.482 175.900 0.055 0.000 0.961 62 Y CA -1.668 56.438 58.100 0.009 0.000 1.100 62 Y CB 1.274 39.722 38.460 -0.019 0.000 1.179 62 Y HN 0.531 nan 8.280 nan 0.000 0.454 63 I N 4.065 124.482 120.570 -0.256 0.000 2.569 63 I HA 0.312 4.482 4.170 0.000 0.000 0.290 63 I C -0.514 175.413 176.117 -0.318 0.000 1.088 63 I CA -0.748 60.418 61.300 -0.223 0.000 1.047 63 I CB 2.505 40.465 38.000 -0.066 0.000 1.237 63 I HN 0.645 nan 8.210 nan 0.000 0.421 64 T N 2.579 116.989 114.554 -0.241 0.000 2.863 64 T HA 0.506 4.856 4.350 0.000 0.000 0.299 64 T C -0.329 174.317 174.700 -0.090 0.000 0.973 64 T CA -0.603 61.381 62.100 -0.192 0.000 0.994 64 T CB 0.567 69.359 68.868 -0.127 0.000 0.961 64 T HN 0.393 nan 8.240 nan 0.000 0.552 65 V N 4.568 124.423 119.914 -0.098 0.000 2.407 65 V HA 0.781 4.901 4.120 0.000 0.000 0.291 65 V C -0.371 175.679 176.094 -0.073 0.000 1.018 65 V CA -0.726 61.542 62.300 -0.054 0.000 0.842 65 V CB 1.198 33.010 31.823 -0.017 0.000 0.996 65 V HN 0.974 nan 8.190 nan 0.000 0.426 66 R N 4.127 124.603 120.500 -0.040 0.000 2.716 66 R HA 0.758 5.098 4.340 0.000 0.000 0.271 66 R C -0.094 176.201 176.300 -0.008 0.000 1.028 66 R CA 0.294 56.374 56.100 -0.033 0.000 0.883 66 R CB 2.163 32.439 30.300 -0.040 0.000 1.250 66 R HN 1.293 nan 8.270 nan 0.000 0.465 67 G N 0.343 109.144 108.800 0.001 0.000 2.295 67 G HA2 0.019 3.979 3.960 0.000 0.000 0.195 67 G HA3 0.019 3.979 3.960 0.000 0.000 0.195 67 G C 0.652 175.560 174.900 0.013 0.000 1.269 67 G CA 0.071 45.175 45.100 0.007 0.000 1.170 67 G HN 1.087 nan 8.290 nan 0.000 0.511 68 G N 0.059 108.866 108.800 0.011 0.000 3.364 68 G HA2 0.324 4.284 3.960 0.000 0.000 0.282 68 G HA3 0.324 4.284 3.960 0.000 0.000 0.282 68 G C 1.567 176.475 174.900 0.014 0.000 1.007 68 G CA 2.853 47.959 45.100 0.010 0.000 0.817 68 G HN 2.635 nan 8.290 nan 0.000 1.152 69 G N -3.458 105.351 108.800 0.015 0.000 2.338 69 G HA2 0.478 4.438 3.960 0.000 0.000 0.295 69 G HA3 0.478 4.438 3.960 0.000 0.000 0.295 69 G C 0.079 174.979 174.900 0.001 0.000 1.461 69 G CA 0.375 45.486 45.100 0.018 0.000 0.817 69 G HN 0.423 nan 8.290 nan 0.000 0.556 70 K N 0.452 120.843 120.400 -0.014 0.000 2.471 70 K HA -0.224 4.096 4.320 0.000 0.000 0.228 70 K C 2.727 179.242 176.600 -0.141 0.000 0.710 70 K CA 2.315 58.533 56.287 -0.115 0.000 0.900 70 K CB -1.167 31.204 32.500 -0.215 0.000 0.385 70 K HN 0.742 nan 8.250 nan 0.000 0.972 71 S N -0.559 115.062 115.700 -0.130 0.000 2.265 71 S HA -0.336 4.134 4.470 0.000 0.000 0.368 71 S C 2.032 176.605 174.600 -0.045 0.000 1.046 71 S CA 2.970 61.122 58.200 -0.081 0.000 2.010 71 S CB -1.458 61.718 63.200 -0.042 0.000 1.582 71 S HN 0.584 nan 8.310 nan 0.000 0.486 72 G N 0.599 109.386 108.800 -0.021 0.000 2.556 72 G HA2 -0.335 3.625 3.960 0.000 0.000 0.220 72 G HA3 -0.335 3.625 3.960 0.000 0.000 0.220 72 G C 1.447 176.347 174.900 0.001 0.000 1.156 72 G CA 1.400 46.499 45.100 -0.002 0.000 0.766 72 G HN 0.797 nan 8.290 nan 0.000 0.583 73 Q N -0.160 119.634 119.800 -0.009 0.000 2.124 73 Q HA -0.011 4.329 4.340 0.000 0.000 0.202 73 Q C 2.666 178.673 176.000 0.011 0.000 0.977 73 Q CA 1.098 56.903 55.803 0.002 0.000 0.850 73 Q CB -0.229 28.515 28.738 0.009 0.000 0.901 73 Q HN 0.599 nan 8.270 nan 0.000 0.429 74 I N 2.152 122.700 120.570 -0.035 0.000 2.127 74 I HA -0.317 3.853 4.170 0.000 0.000 0.241 74 I C 2.241 178.431 176.117 0.122 0.000 1.075 74 I CA 1.567 62.887 61.300 0.033 0.000 1.334 74 I CB -0.727 37.224 38.000 -0.081 0.000 1.040 74 I HN 0.335 nan 8.210 nan 0.000 0.405 75 D N 1.990 122.438 120.400 0.080 0.000 2.104 75 D HA -0.231 4.409 4.640 0.000 0.000 0.194 75 D C 2.140 178.476 176.300 0.060 0.000 0.994 75 D CA 1.567 55.621 54.000 0.090 0.000 0.830 75 D CB -0.448 40.397 40.800 0.075 0.000 0.959 75 D HN 0.398 nan 8.370 nan 0.000 0.452 76 A N 1.792 124.634 122.820 0.037 0.000 1.884 76 A HA -0.201 4.119 4.320 0.000 0.000 0.219 76 A C 2.564 180.145 177.584 -0.006 0.000 1.197 76 A CA 1.815 53.859 52.037 0.010 0.000 0.637 76 A CB -1.053 17.953 19.000 0.009 0.000 0.827 76 A HN 0.292 nan 8.150 nan 0.000 0.450 77 I N -0.317 120.267 120.570 0.023 0.000 2.087 77 I HA -0.377 3.793 4.170 0.000 0.000 0.240 77 I C 2.639 178.740 176.117 -0.027 0.000 1.054 77 I CA 2.147 63.456 61.300 0.015 0.000 1.311 77 I CB -0.444 37.603 38.000 0.079 0.000 1.024 77 I HN 0.389 nan 8.210 nan 0.000 0.402 78 K N 1.298 121.703 120.400 0.008 0.000 2.034 78 K HA -0.236 4.084 4.320 0.000 0.000 0.214 78 K C 2.142 178.633 176.600 -0.181 0.000 1.051 78 K CA 1.911 58.186 56.287 -0.020 0.000 0.931 78 K CB -0.480 32.073 32.500 0.087 0.000 0.715 78 K HN 0.276 nan 8.250 nan 0.000 0.446 79 L N 0.408 121.516 121.223 -0.192 0.000 2.013 79 L HA -0.190 4.150 4.340 0.000 0.000 0.212 79 L C 2.626 179.261 176.870 -0.392 0.000 1.073 79 L CA 2.163 56.762 54.840 -0.401 0.000 0.753 79 L CB -1.650 40.306 42.059 -0.172 0.000 0.890 79 L HN 0.478 nan 8.230 nan 0.000 0.432 80 G N 0.441 109.104 108.800 -0.229 0.000 2.545 80 G HA2 -0.292 3.668 3.960 0.000 0.000 0.217 80 G HA3 -0.292 3.668 3.960 0.000 0.000 0.217 80 G C 1.601 176.376 174.900 -0.208 0.000 1.218 80 G CA 1.094 46.069 45.100 -0.208 0.000 0.787 80 G HN 0.342 nan 8.290 nan 0.000 0.571 81 I N 1.705 122.179 120.570 -0.160 0.000 2.093 81 I HA -0.381 3.789 4.170 0.000 0.000 0.239 81 I C 3.338 179.356 176.117 -0.165 0.000 1.026 81 I CA 1.703 62.932 61.300 -0.119 0.000 1.295 81 I CB -0.680 37.261 38.000 -0.097 0.000 1.007 81 I HN 0.286 nan 8.210 nan 0.000 0.401 82 A N 0.570 123.197 122.820 -0.323 0.000 1.884 82 A HA -0.325 3.995 4.320 0.000 0.000 0.219 82 A C 2.420 179.869 177.584 -0.224 0.000 1.197 82 A CA 2.506 54.328 52.037 -0.357 0.000 0.637 82 A CB -0.903 17.448 19.000 -1.081 0.000 0.827 82 A HN 0.456 nan 8.150 nan 0.000 0.450 83 R N -0.489 119.843 120.500 -0.279 0.000 2.103 83 R HA -0.174 4.166 4.340 0.000 0.000 0.242 83 R C 2.299 178.523 176.300 -0.127 0.000 1.142 83 R CA 1.758 57.738 56.100 -0.200 0.000 0.960 83 R CB -0.494 29.641 30.300 -0.274 0.000 0.858 83 R HN 0.485 nan 8.270 nan 0.000 0.439 84 A N 0.997 123.759 122.820 -0.098 0.000 1.865 84 A HA -0.202 4.118 4.320 0.000 0.000 0.217 84 A C 2.062 179.654 177.584 0.014 0.000 1.191 84 A CA 1.525 53.577 52.037 0.026 0.000 0.623 84 A CB -0.807 18.244 19.000 0.085 0.000 0.826 84 A HN 0.401 nan 8.150 nan 0.000 0.444 85 L N 0.138 121.341 121.223 -0.034 0.000 2.081 85 L HA -0.181 4.159 4.340 0.000 0.000 0.212 85 L C 2.416 179.228 176.870 -0.096 0.000 1.080 85 L CA 2.081 56.898 54.840 -0.039 0.000 0.754 85 L CB -0.536 41.564 42.059 0.068 0.000 0.893 85 L HN 0.202 nan 8.230 nan 0.000 0.433 86 V N -0.788 119.093 119.914 -0.055 0.000 2.255 86 V HA -0.336 3.784 4.120 0.000 0.000 0.247 86 V C 2.624 178.660 176.094 -0.098 0.000 1.051 86 V CA 1.906 64.160 62.300 -0.077 0.000 1.018 86 V CB -0.846 30.952 31.823 -0.041 0.000 0.641 86 V HN 0.509 nan 8.190 nan 0.000 0.445 87 Q N -0.647 119.146 119.800 -0.013 0.000 2.047 87 Q HA -0.297 4.043 4.340 0.000 0.000 0.211 87 Q C 2.223 178.301 176.000 0.130 0.000 1.005 87 Q CA 2.758 58.623 55.803 0.103 0.000 0.866 87 Q CB -0.753 28.132 28.738 0.245 0.000 0.938 87 Q HN 0.817 nan 8.270 nan 0.000 0.414 88 Y N 1.417 121.584 120.300 -0.222 0.000 2.145 88 Y HA -0.095 4.455 4.550 0.000 0.000 0.286 88 Y C 0.409 176.076 175.900 -0.388 0.000 1.145 88 Y CA 1.249 59.000 58.100 -0.581 0.000 1.148 88 Y CB 0.019 37.573 38.460 -1.509 0.000 0.981 88 Y HN 0.075 nan 8.280 nan 0.000 0.507 89 N N 2.465 120.659 118.700 -0.843 0.000 2.918 89 N HA 0.197 4.937 4.740 0.000 0.000 0.270 89 N C -2.712 172.430 175.510 -0.615 0.000 1.536 89 N CA -1.271 51.146 53.050 -1.055 0.000 0.877 89 N CB 0.779 38.035 38.487 -2.052 0.000 1.190 89 N HN 0.286 nan 8.380 nan 0.000 0.492 90 P HA 0.039 nan 4.420 nan 0.000 0.261 90 P C -0.399 176.815 177.300 -0.144 0.000 1.650 90 P CA 0.470 63.469 63.100 -0.168 0.000 0.846 90 P CB -0.343 31.304 31.700 -0.088 0.000 1.758 91 D N -0.999 119.270 120.400 -0.217 0.000 2.997 91 D HA 0.069 4.709 4.640 0.000 0.000 0.362 91 D C -0.782 175.583 176.300 0.108 0.000 1.298 91 D CA -0.527 53.419 54.000 -0.091 0.000 0.756 91 D CB -0.337 40.387 40.800 -0.127 0.000 1.216 91 D HN 0.114 nan 8.370 nan 0.000 0.496 92 Y N 0.299 120.555 120.300 -0.074 0.000 2.577 92 Y HA 0.203 4.753 4.550 0.000 0.000 0.307 92 Y C 1.514 177.399 175.900 -0.026 0.000 0.940 92 Y CA -0.906 57.160 58.100 -0.057 0.000 1.132 92 Y CB 0.724 39.145 38.460 -0.064 0.000 1.184 92 Y HN 0.031 nan 8.280 nan 0.000 0.611 93 R N 1.845 122.409 120.500 0.107 0.000 2.078 93 R HA -0.045 4.295 4.340 0.000 0.000 0.224 93 R C 1.950 178.259 176.300 0.015 0.000 1.149 93 R CA 1.900 58.031 56.100 0.051 0.000 0.916 93 R CB -0.715 29.603 30.300 0.030 0.000 0.821 93 R HN 0.265 nan 8.270 nan 0.000 0.434 94 A N 0.200 123.019 122.820 -0.002 0.000 2.121 94 A HA -0.059 4.261 4.320 0.000 0.000 0.204 94 A C 1.360 178.908 177.584 -0.060 0.000 1.365 94 A CA 1.105 53.124 52.037 -0.029 0.000 1.070 94 A CB -0.437 18.547 19.000 -0.026 0.000 0.756 94 A HN 0.338 nan 8.150 nan 0.000 0.521 95 K N -2.456 117.904 120.400 -0.067 0.000 2.864 95 K HA 0.197 4.517 4.320 0.000 0.000 0.192 95 K C 0.884 177.439 176.600 -0.075 0.000 1.576 95 K CA 0.217 56.433 56.287 -0.118 0.000 1.283 95 K CB -0.195 32.151 32.500 -0.257 0.000 1.778 95 K HN 0.380 nan 8.250 nan 0.000 0.611 96 L N 1.816 123.039 121.223 0.000 0.000 2.592 96 L HA 0.163 4.503 4.340 0.000 0.000 0.227 96 L C 1.766 178.647 176.870 0.020 0.000 1.127 96 L CA 1.000 55.893 54.840 0.088 0.000 0.884 96 L CB 0.196 42.401 42.059 0.244 0.000 1.065 96 L HN -0.031 nan 8.230 nan 0.000 0.457 97 K N 0.060 120.448 120.400 -0.021 0.000 2.078 97 K HA 0.142 4.462 4.320 0.000 0.000 0.203 97 K C -0.811 175.720 176.600 -0.116 0.000 1.043 97 K CA 0.763 57.022 56.287 -0.048 0.000 0.960 97 K CB -1.088 31.399 32.500 -0.021 0.000 0.761 97 K HN 0.035 nan 8.250 nan 0.000 0.448 98 P HA -0.169 nan 4.420 nan 0.000 0.202 98 P C 0.183 177.375 177.300 -0.181 0.000 1.149 98 P CA 1.041 64.073 63.100 -0.114 0.000 0.931 98 P CB 0.054 31.701 31.700 -0.089 0.000 0.762 99 L N -0.226 120.878 121.223 -0.198 0.000 2.803 99 L HA 0.189 4.529 4.340 0.000 0.000 0.241 99 L C 1.096 177.618 176.870 -0.581 0.000 1.404 99 L CA 0.482 55.150 54.840 -0.287 0.000 1.211 99 L CB -1.818 40.134 42.059 -0.178 0.000 1.585 99 L HN 0.029 nan 8.230 nan 0.000 0.430 100 G N -0.356 108.105 108.800 -0.564 0.000 2.491 100 G HA2 0.635 4.595 3.960 0.000 0.000 0.327 100 G HA3 0.635 4.595 3.960 0.000 0.000 0.327 100 G C -1.076 173.317 174.900 -0.845 0.000 1.189 100 G CA -0.341 44.329 45.100 -0.717 0.000 0.956 100 G HN 0.108 nan 8.290 nan 0.000 0.491 101 F N -1.244 118.703 119.950 -0.005 0.000 2.563 101 F HA 0.595 5.122 4.527 0.000 0.000 0.316 101 F C 0.142 175.936 175.800 -0.011 0.000 1.076 101 F CA -1.486 56.511 58.000 -0.006 0.000 0.921 101 F CB 2.026 41.022 39.000 -0.006 0.000 1.209 101 F HN 0.222 nan 8.300 nan 0.000 0.462 102 L N 1.026 122.343 121.223 0.157 0.000 3.320 102 L HA 0.555 4.895 4.340 0.000 0.000 0.331 102 L C -0.420 176.483 176.870 0.055 0.000 1.306 102 L CA -0.053 54.839 54.840 0.087 0.000 0.892 102 L CB 0.676 42.763 42.059 0.046 0.000 1.337 102 L HN 0.838 nan 8.230 nan 0.000 0.604 103 T N -1.561 113.027 114.554 0.057 0.000 2.948 103 T HA -0.004 4.346 4.350 0.000 0.000 0.304 103 T C 0.677 175.395 174.700 0.030 0.000 1.767 103 T CA -0.738 61.379 62.100 0.029 0.000 1.010 103 T CB 0.763 69.644 68.868 0.021 0.000 2.045 103 T HN 0.306 nan 8.240 nan 0.000 0.542 104 R N 0.526 121.035 120.500 0.014 0.000 2.133 104 R HA -0.164 4.176 4.340 0.000 0.000 0.245 104 R C 1.000 177.314 176.300 0.023 0.000 1.137 104 R CA 2.607 58.714 56.100 0.013 0.000 0.947 104 R CB -0.069 30.235 30.300 0.006 0.000 0.865 104 R HN 0.723 nan 8.270 nan 0.000 0.437 105 D N -4.748 115.665 120.400 0.022 0.000 1.531 105 D HA -0.070 4.570 4.640 0.000 0.000 0.277 105 D C -1.077 175.233 176.300 0.017 0.000 0.357 105 D CA 0.947 54.960 54.000 0.023 0.000 1.010 105 D CB -0.805 40.009 40.800 0.023 0.000 1.794 105 D HN 0.206 nan 8.370 nan 0.000 0.770 106 A N 1.074 123.903 122.820 0.014 0.000 3.215 106 A HA 0.049 4.369 4.320 0.000 0.000 0.263 106 A C -0.452 177.140 177.584 0.012 0.000 1.303 106 A CA 1.233 53.277 52.037 0.012 0.000 0.736 106 A CB -1.610 17.397 19.000 0.011 0.000 1.063 106 A HN 0.291 nan 8.150 nan 0.000 0.402 107 R N -0.429 120.079 120.500 0.013 0.000 2.879 107 R HA 0.485 4.825 4.340 0.000 0.000 0.291 107 R C -0.629 175.679 176.300 0.012 0.000 1.246 107 R CA -0.011 56.097 56.100 0.013 0.000 1.083 107 R CB 1.877 32.185 30.300 0.014 0.000 1.274 107 R HN 1.483 nan 8.270 nan 0.000 0.393 108 V N -0.692 119.229 119.914 0.012 0.000 2.666 108 V HA 0.218 4.338 4.120 0.000 0.000 0.261 108 V C 0.455 176.556 176.094 0.012 0.000 0.892 108 V CA -0.865 61.442 62.300 0.011 0.000 0.937 108 V CB 1.286 33.115 31.823 0.010 0.000 1.063 108 V HN 0.496 nan 8.190 nan 0.000 0.494 109 V N 2.889 122.811 119.914 0.014 0.000 4.842 109 V HA -0.347 3.773 4.120 0.000 0.000 0.241 109 V C 2.583 178.686 176.094 0.016 0.000 0.638 109 V CA 1.917 64.227 62.300 0.016 0.000 0.729 109 V CB -1.672 30.160 31.823 0.015 0.000 0.619 109 V HN 1.340 nan 8.190 nan 0.000 0.925 110 E N 0.964 121.173 120.200 0.015 0.000 2.446 110 E HA -0.317 4.033 4.350 0.000 0.000 0.248 110 E C 0.893 177.500 176.600 0.012 0.000 1.081 110 E CA 2.555 58.963 56.400 0.014 0.000 1.143 110 E CB -0.011 29.699 29.700 0.017 0.000 1.012 110 E HN 0.944 nan 8.360 nan 0.000 0.487 111 R N -0.415 120.094 120.500 0.016 0.000 5.084 111 R HA 0.059 4.399 4.340 0.000 0.000 0.244 111 R C -1.565 174.743 176.300 0.013 0.000 0.947 111 R CA 0.122 56.228 56.100 0.010 0.000 1.334 111 R CB 0.288 30.588 30.300 0.000 0.000 1.209 111 R HN 0.196 nan 8.270 nan 0.000 0.675 112 K N 4.647 125.052 120.400 0.008 0.000 2.299 112 K HA 0.226 4.546 4.320 0.000 0.000 0.268 112 K C -0.510 176.070 176.600 -0.033 0.000 1.075 112 K CA -0.427 55.862 56.287 0.003 0.000 0.936 112 K CB 0.826 33.339 32.500 0.022 0.000 1.228 112 K HN 0.435 nan 8.250 nan 0.000 0.454 113 K N 2.404 122.780 120.400 -0.039 0.000 2.564 113 K HA 0.060 4.380 4.320 0.000 0.000 0.204 113 K C 0.119 176.616 176.600 -0.173 0.000 1.073 113 K CA 0.777 56.979 56.287 -0.141 0.000 1.137 113 K CB -0.613 31.795 32.500 -0.154 0.000 1.490 113 K HN 0.377 nan 8.250 nan 0.000 0.466 114 Y N 1.795 122.068 120.300 -0.045 0.000 3.040 114 Y HA 0.069 4.619 4.550 0.000 0.000 0.356 114 Y C 1.442 177.286 175.900 -0.093 0.000 1.096 114 Y CA 0.807 58.873 58.100 -0.056 0.000 2.058 114 Y CB -1.052 37.382 38.460 -0.043 0.000 2.215 114 Y HN 0.602 nan 8.280 nan 0.000 0.404 115 G N 0.891 109.666 108.800 -0.040 0.000 5.356 115 G HA2 -0.430 3.530 3.960 0.000 0.000 0.309 115 G HA3 -0.430 3.530 3.960 0.000 0.000 0.309 115 G C 0.972 175.645 174.900 -0.378 0.000 1.451 115 G CA 0.078 45.082 45.100 -0.160 0.000 0.978 115 G HN 0.491 nan 8.290 nan 0.000 0.771 116 K N 3.399 123.620 120.400 -0.297 0.000 3.571 116 K HA -0.245 4.075 4.320 0.000 0.000 0.223 116 K C 1.272 177.730 176.600 -0.237 0.000 0.445 116 K CA 2.111 58.212 56.287 -0.310 0.000 0.831 116 K CB -1.799 30.657 32.500 -0.072 0.000 0.748 116 K HN 0.971 nan 8.250 nan 0.000 0.395 117 H N 0.951 120.037 119.070 0.026 0.000 1.452 117 H HA -0.242 4.314 4.556 0.000 0.000 0.090 117 H C 0.741 176.081 175.328 0.021 0.000 1.072 117 H CA 2.049 58.108 56.048 0.019 0.000 1.901 117 H CB -1.231 28.540 29.762 0.015 0.000 2.257 117 H HN 0.251 nan 8.280 nan 0.000 0.961 118 K N 3.207 123.721 120.400 0.190 0.000 2.738 118 K HA 0.058 4.378 4.320 0.000 0.000 0.204 118 K C 1.095 177.736 176.600 0.067 0.000 0.978 118 K CA 0.897 57.244 56.287 0.101 0.000 0.960 118 K CB -1.248 31.306 32.500 0.090 0.000 0.791 118 K HN 0.650 nan 8.250 nan 0.000 0.481 119 A N 0.364 123.217 122.820 0.055 0.000 2.750 119 A HA -0.299 4.021 4.320 0.000 0.000 0.298 119 A C 1.125 178.735 177.584 0.044 0.000 1.500 119 A CA 2.123 54.186 52.037 0.042 0.000 0.891 119 A CB -1.052 17.971 19.000 0.039 0.000 0.972 119 A HN 0.658 nan 8.150 nan 0.000 0.531 120 R N -2.867 117.663 120.500 0.050 0.000 2.243 120 R HA 0.082 4.422 4.340 0.000 0.000 0.168 120 R C 0.751 177.090 176.300 0.065 0.000 0.848 120 R CA 0.280 56.410 56.100 0.050 0.000 1.662 120 R CB 0.210 30.536 30.300 0.044 0.000 1.566 120 R HN 0.404 nan 8.270 nan 0.000 0.460 121 R N 2.417 122.972 120.500 0.091 0.000 3.688 121 R HA 0.281 4.621 4.340 0.000 0.000 0.194 121 R C -0.582 175.795 176.300 0.128 0.000 1.677 121 R CA 0.118 56.305 56.100 0.144 0.000 1.351 121 R CB 0.040 30.500 30.300 0.266 0.000 1.338 121 R HN 0.107 nan 8.270 nan 0.000 0.731 122 A N 5.533 128.407 122.820 0.090 0.000 2.473 122 A HA 0.194 4.514 4.320 0.000 0.000 0.282 122 A C -1.692 175.944 177.584 0.087 0.000 1.163 122 A CA -1.263 50.816 52.037 0.070 0.000 0.827 122 A CB -0.308 18.744 19.000 0.087 0.000 1.098 122 A HN 0.611 nan 8.150 nan 0.000 0.515 123 P HA -0.160 nan 4.420 nan 0.000 0.263 123 P C -0.140 177.186 177.300 0.044 0.000 1.145 123 P CA 0.598 63.730 63.100 0.052 0.000 0.755 123 P CB 0.313 32.003 31.700 -0.017 0.000 0.746 124 Q N 2.517 122.366 119.800 0.082 0.000 2.382 124 Q HA 0.151 4.491 4.340 0.000 0.000 0.229 124 Q C -0.444 175.621 176.000 0.108 0.000 1.006 124 Q CA -0.347 55.547 55.803 0.153 0.000 0.916 124 Q CB 0.343 29.159 28.738 0.129 0.000 1.235 124 Q HN 0.331 nan 8.270 nan 0.000 0.512 125 Y N 0.313 120.623 120.300 0.018 0.000 2.576 125 Y HA 0.345 4.895 4.550 0.000 0.000 0.406 125 Y C 0.873 176.780 175.900 0.012 0.000 1.381 125 Y CA -0.620 57.488 58.100 0.013 0.000 1.763 125 Y CB 0.508 38.974 38.460 0.010 0.000 1.736 125 Y HN 0.730 nan 8.280 nan 0.000 0.634 126 S N -1.020 114.813 115.700 0.223 0.000 4.286 126 S HA 0.339 4.809 4.470 0.000 0.000 0.205 126 S C -0.906 173.752 174.600 0.096 0.000 1.133 126 S CA -0.505 57.763 58.200 0.115 0.000 1.710 126 S CB 0.563 63.808 63.200 0.075 0.000 1.150 126 S HN 0.526 nan 8.310 nan 0.000 0.773 127 K N 1.804 122.246 120.400 0.071 0.000 3.394 127 K HA 0.356 4.676 4.320 0.000 0.000 0.166 127 K C -0.900 175.722 176.600 0.038 0.000 1.063 127 K CA -0.263 56.052 56.287 0.046 0.000 0.764 127 K CB -0.013 32.505 32.500 0.030 0.000 0.870 127 K HN 0.228 nan 8.250 nan 0.000 0.556 128 R N 0.000 120.530 120.500 0.050 0.000 2.786 128 R HA 0.000 4.340 4.340 0.000 0.000 0.208 128 R CA 0.000 56.123 56.100 0.038 0.000 0.921 128 R CB 0.000 30.330 30.300 0.049 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535