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 2qp0_1_I DATA FIRST_RESID 3 DATA SEQUENCE NQYYGTGRRK SSAARVFIKP GNGKIVINQR SLEQYFGRET ARMVVRQPLE DATA SEQUENCE LVDMVEKLDL YITVKGGGIS GQAGAIRHGI TRALMEYDES LRSELRKAGF DATA SEQUENCE VTRDARQVER KKVGLRKARR RPQFSKR 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.261 175.510 -0.414 0.000 1.280 3 N CA 0.000 52.928 53.050 -0.204 0.000 0.885 3 N CB 0.000 38.401 38.487 -0.143 0.000 1.341 4 Q N -0.782 118.809 119.800 -0.347 0.000 2.335 4 Q HA 0.430 4.770 4.340 0.000 0.000 0.180 4 Q C -0.811 174.869 176.000 -0.533 0.000 1.101 4 Q CA 0.003 55.570 55.803 -0.393 0.000 1.165 4 Q CB 0.535 29.181 28.738 -0.153 0.000 1.220 4 Q HN 0.366 nan 8.270 nan 0.000 0.626 5 Y N -1.068 119.353 120.300 0.203 0.000 2.534 5 Y HA 0.442 4.992 4.550 0.000 0.000 0.345 5 Y C -1.413 174.731 175.900 0.406 0.000 1.031 5 Y CA -1.021 57.224 58.100 0.242 0.000 1.022 5 Y CB 1.639 40.181 38.460 0.137 0.000 1.292 5 Y HN 0.508 nan 8.280 nan 0.000 0.459 6 Y N 0.132 120.628 120.300 0.326 0.000 2.499 6 Y HA 0.760 5.310 4.550 0.000 0.000 0.347 6 Y C -0.447 175.431 175.900 -0.036 0.000 0.987 6 Y CA -1.138 57.008 58.100 0.076 0.000 1.044 6 Y CB 2.414 40.935 38.460 0.102 0.000 1.245 6 Y HN 0.712 nan 8.280 nan 0.000 0.461 7 G N 3.225 111.484 108.800 -0.903 0.000 3.405 7 G HA2 0.335 4.295 3.960 0.000 0.000 0.318 7 G HA3 0.335 4.295 3.960 0.000 0.000 0.318 7 G C 0.433 174.696 174.900 -1.063 0.000 1.597 7 G CA 0.038 44.670 45.100 -0.779 0.000 1.022 7 G HN 1.023 nan 8.290 nan 0.000 0.506 8 T N 0.228 114.088 114.554 -1.158 0.000 1.861 8 T HA -0.216 4.134 4.350 0.000 0.000 0.138 8 T C 1.789 176.268 174.700 -0.369 0.000 1.819 8 T CA 1.860 63.586 62.100 -0.624 0.000 0.868 8 T CB -1.218 67.540 68.868 -0.183 0.000 0.774 8 T HN 2.493 nan 8.240 nan 0.000 0.416 9 G N 1.957 110.655 108.800 -0.170 0.000 2.830 9 G HA2 0.265 4.225 3.960 0.000 0.000 0.298 9 G HA3 0.265 4.225 3.960 0.000 0.000 0.298 9 G C -0.332 174.665 174.900 0.162 0.000 1.031 9 G CA 0.469 45.586 45.100 0.029 0.000 1.179 9 G HN 1.711 nan 8.290 nan 0.000 0.527 10 R N 0.030 120.692 120.500 0.269 0.000 2.907 10 R HA 0.764 5.104 4.340 0.000 0.000 0.246 10 R C -0.814 175.403 176.300 -0.138 0.000 1.082 10 R CA -0.935 55.197 56.100 0.054 0.000 1.003 10 R CB 0.960 31.286 30.300 0.042 0.000 1.261 10 R HN 1.450 nan 8.270 nan 0.000 0.474 11 R N 1.695 122.138 120.500 -0.094 0.000 2.979 11 R HA 0.316 4.656 4.340 0.000 0.000 0.245 11 R C -1.496 174.769 176.300 -0.058 0.000 1.104 11 R CA -0.943 55.075 56.100 -0.136 0.000 1.056 11 R CB 1.099 31.272 30.300 -0.211 0.000 1.265 11 R HN 0.833 nan 8.270 nan 0.000 0.470 12 K N 2.526 122.895 120.400 -0.052 0.000 3.619 12 K HA -0.265 4.055 4.320 0.000 0.000 0.275 12 K C -0.023 176.570 176.600 -0.011 0.000 0.993 12 K CA 1.097 57.367 56.287 -0.028 0.000 0.787 12 K CB -1.231 31.254 32.500 -0.025 0.000 1.431 12 K HN 1.205 nan 8.250 nan 0.000 0.451 13 S N -1.061 114.634 115.700 -0.010 0.000 2.868 13 S HA -0.219 4.251 4.470 0.000 0.000 0.270 13 S C 0.014 174.622 174.600 0.014 0.000 1.300 13 S CA 1.701 59.903 58.200 0.003 0.000 1.362 13 S CB -0.695 62.508 63.200 0.005 0.000 1.685 13 S HN 0.670 nan 8.310 nan 0.000 0.682 14 S N 1.348 117.058 115.700 0.016 0.000 2.545 14 S HA 0.694 5.164 4.470 0.000 0.000 0.275 14 S C -0.046 174.576 174.600 0.037 0.000 1.299 14 S CA 0.164 58.387 58.200 0.037 0.000 1.048 14 S CB 1.500 64.731 63.200 0.051 0.000 0.938 14 S HN 1.010 nan 8.310 nan 0.000 0.496 15 A N 2.252 125.100 122.820 0.048 0.000 2.410 15 A HA 0.788 5.108 4.320 0.000 0.000 0.289 15 A C -0.161 177.449 177.584 0.045 0.000 1.200 15 A CA -0.520 51.544 52.037 0.046 0.000 0.751 15 A CB 0.619 19.642 19.000 0.038 0.000 1.161 15 A HN 0.951 nan 8.150 nan 0.000 0.459 16 A N 2.643 125.490 122.820 0.044 0.000 2.470 16 A HA 1.019 5.339 4.320 0.000 0.000 0.271 16 A C -0.183 177.396 177.584 -0.009 0.000 1.269 16 A CA -0.799 51.245 52.037 0.011 0.000 0.828 16 A CB 1.311 20.322 19.000 0.019 0.000 1.374 16 A HN 0.759 nan 8.150 nan 0.000 0.454 17 R N -1.520 118.939 120.500 -0.068 0.000 2.739 17 R HA 0.638 4.978 4.340 0.000 0.000 0.271 17 R C -2.160 174.022 176.300 -0.197 0.000 1.010 17 R CA -0.693 55.360 56.100 -0.079 0.000 0.897 17 R CB 2.445 32.673 30.300 -0.119 0.000 1.236 17 R HN 0.472 nan 8.270 nan 0.000 0.466 18 V N 2.312 122.051 119.914 -0.292 0.000 2.577 18 V HA 0.376 4.496 4.120 0.000 0.000 0.294 18 V C -1.343 174.653 176.094 -0.163 0.000 1.052 18 V CA -0.677 61.495 62.300 -0.215 0.000 0.891 18 V CB 1.476 33.177 31.823 -0.203 0.000 1.017 18 V HN 0.575 nan 8.190 nan 0.000 0.436 19 F N 4.791 124.854 119.950 0.189 0.000 2.318 19 F HA 0.551 5.078 4.527 0.000 0.000 0.356 19 F C 0.294 176.189 175.800 0.158 0.000 1.109 19 F CA -0.960 57.175 58.000 0.225 0.000 1.234 19 F CB 0.801 39.947 39.000 0.244 0.000 1.545 19 F HN 0.276 nan 8.300 nan 0.000 0.534 20 I N 3.201 123.948 120.570 0.295 0.000 2.752 20 I HA 0.059 4.229 4.170 0.000 0.000 0.287 20 I C 0.145 176.396 176.117 0.223 0.000 1.188 20 I CA 0.137 61.551 61.300 0.191 0.000 1.427 20 I CB 0.302 38.352 38.000 0.084 0.000 1.365 20 I HN 0.389 nan 8.210 nan 0.000 0.585 21 K N 7.746 128.212 120.400 0.110 0.000 2.543 21 K HA 0.447 4.767 4.320 0.000 0.000 0.255 21 K C -2.942 173.665 176.600 0.012 0.000 0.934 21 K CA -1.538 54.783 56.287 0.056 0.000 0.810 21 K CB 2.456 34.966 32.500 0.017 0.000 1.315 21 K HN 0.179 nan 8.250 nan 0.000 0.433 22 P HA 0.180 nan 4.420 nan 0.000 0.272 22 P C -0.309 176.985 177.300 -0.010 0.000 1.240 22 P CA 0.541 63.637 63.100 -0.006 0.000 0.791 22 P CB 0.550 32.263 31.700 0.022 0.000 0.978 23 G N 0.522 109.316 108.800 -0.010 0.000 3.436 23 G HA2 -0.116 3.845 3.960 0.000 0.000 0.685 23 G HA3 -0.116 3.845 3.960 0.000 0.000 0.685 23 G C -0.103 174.789 174.900 -0.014 0.000 1.039 23 G CA -0.138 44.955 45.100 -0.011 0.000 0.879 23 G HN 0.972 nan 8.290 nan 0.000 0.478 24 N N -0.604 118.089 118.700 -0.011 0.000 5.495 24 N HA -0.112 4.628 4.740 0.000 0.000 0.335 24 N C 1.017 176.520 175.510 -0.011 0.000 0.914 24 N CA 2.552 55.596 53.050 -0.010 0.000 1.149 24 N CB -0.861 37.619 38.487 -0.012 0.000 0.791 24 N HN 2.149 nan 8.380 nan 0.000 0.517 25 G N 0.776 109.571 108.800 -0.008 0.000 4.867 25 G HA2 0.187 4.147 3.960 0.000 0.000 0.258 25 G HA3 0.187 4.147 3.960 0.000 0.000 0.258 25 G C 0.178 175.078 174.900 -0.001 0.000 0.999 25 G CA -0.054 45.042 45.100 -0.007 0.000 0.797 25 G HN 0.664 nan 8.290 nan 0.000 0.505 26 K N 0.483 120.881 120.400 -0.003 0.000 2.344 26 K HA 0.306 4.626 4.320 0.000 0.000 0.260 26 K C -0.319 176.286 176.600 0.008 0.000 0.988 26 K CA 0.123 56.409 56.287 -0.001 0.000 0.909 26 K CB 0.340 32.833 32.500 -0.012 0.000 0.968 26 K HN 0.174 nan 8.250 nan 0.000 0.505 27 I N 0.162 120.738 120.570 0.011 0.000 2.534 27 I HA 0.309 4.479 4.170 0.000 0.000 0.288 27 I C -0.785 175.343 176.117 0.017 0.000 1.077 27 I CA -0.923 60.388 61.300 0.019 0.000 1.051 27 I CB 1.554 39.562 38.000 0.015 0.000 1.234 27 I HN 0.143 nan 8.210 nan 0.000 0.425 28 V N 5.210 125.154 119.914 0.050 0.000 3.019 28 V HA 0.634 4.754 4.120 0.000 0.000 0.317 28 V C -0.081 176.009 176.094 -0.007 0.000 1.094 28 V CA -0.708 61.636 62.300 0.074 0.000 1.000 28 V CB 2.410 34.383 31.823 0.250 0.000 1.060 28 V HN 0.666 nan 8.190 nan 0.000 0.443 29 I N 2.084 122.593 120.570 -0.101 0.000 2.700 29 I HA 0.299 4.469 4.170 0.000 0.000 0.272 29 I C 0.022 175.933 176.117 -0.344 0.000 1.293 29 I CA -0.230 60.857 61.300 -0.354 0.000 0.989 29 I CB 0.886 38.426 38.000 -0.768 0.000 1.301 29 I HN 0.947 nan 8.210 nan 0.000 0.525 30 N N 5.567 124.143 118.700 -0.206 0.000 2.607 30 N HA -0.227 4.513 4.740 0.000 0.000 0.285 30 N C 0.586 176.079 175.510 -0.028 0.000 1.151 30 N CA 0.821 53.789 53.050 -0.138 0.000 0.749 30 N CB 0.008 38.394 38.487 -0.168 0.000 0.923 30 N HN 0.772 nan 8.380 nan 0.000 0.552 31 Q N -3.163 116.706 119.800 0.116 0.000 2.253 31 Q HA -0.315 4.025 4.340 0.000 0.000 0.186 31 Q C -0.280 175.741 176.000 0.035 0.000 0.624 31 Q CA 1.704 57.560 55.803 0.089 0.000 1.417 31 Q CB -0.604 28.171 28.738 0.060 0.000 1.543 31 Q HN 0.702 nan 8.270 nan 0.000 0.809 32 R N 0.330 120.817 120.500 -0.022 0.000 3.006 32 R HA 0.744 5.084 4.340 0.000 0.000 0.235 32 R C -0.084 176.176 176.300 -0.067 0.000 1.362 32 R CA -0.036 56.041 56.100 -0.038 0.000 1.067 32 R CB 1.419 31.691 30.300 -0.047 0.000 1.396 32 R HN 0.124 nan 8.270 nan 0.000 0.504 33 S N -0.600 115.078 115.700 -0.038 0.000 2.634 33 S HA 0.240 4.710 4.470 0.000 0.000 0.296 33 S C 0.627 175.215 174.600 -0.020 0.000 1.104 33 S CA -0.873 57.308 58.200 -0.032 0.000 0.920 33 S CB 1.557 64.760 63.200 0.006 0.000 1.111 33 S HN 0.602 nan 8.310 nan 0.000 0.493 34 L N 1.337 122.550 121.223 -0.016 0.000 1.951 34 L HA -0.085 4.255 4.340 0.000 0.000 0.222 34 L C 2.301 179.229 176.870 0.097 0.000 1.078 34 L CA 2.357 57.211 54.840 0.024 0.000 0.778 34 L CB -1.269 40.816 42.059 0.044 0.000 0.893 34 L HN 0.887 nan 8.230 nan 0.000 0.436 35 E N -0.507 119.743 120.200 0.084 0.000 2.219 35 E HA -0.255 4.095 4.350 0.000 0.000 0.198 35 E C 2.034 178.697 176.600 0.105 0.000 0.998 35 E CA 1.262 57.719 56.400 0.094 0.000 0.818 35 E CB -0.268 29.471 29.700 0.065 0.000 0.741 35 E HN 0.657 nan 8.360 nan 0.000 0.477 36 Q N -1.459 118.404 119.800 0.105 0.000 2.280 36 Q HA -0.025 4.315 4.340 0.000 0.000 0.202 36 Q C 0.195 176.321 176.000 0.209 0.000 0.903 36 Q CA 0.143 56.019 55.803 0.121 0.000 0.948 36 Q CB 0.275 29.070 28.738 0.095 0.000 1.058 36 Q HN 0.297 nan 8.270 nan 0.000 0.493 37 Y N -2.066 118.229 120.300 -0.009 0.000 3.280 37 Y HA 0.197 4.747 4.550 0.000 0.000 0.195 37 Y C 0.462 176.498 175.900 0.228 0.000 0.916 37 Y CA 0.083 58.147 58.100 -0.060 0.000 1.655 37 Y CB 0.725 38.953 38.460 -0.386 0.000 1.472 37 Y HN 0.038 nan 8.280 nan 0.000 0.384 38 F N 0.637 120.704 119.950 0.195 0.000 2.683 38 F HA 0.364 4.891 4.527 0.000 0.000 0.306 38 F C 1.174 177.018 175.800 0.073 0.000 1.102 38 F CA -0.347 57.711 58.000 0.096 0.000 1.244 38 F CB 0.382 39.455 39.000 0.122 0.000 1.029 38 F HN 0.097 nan 8.300 nan 0.000 0.545 39 G N 0.557 109.502 108.800 0.242 0.000 2.484 39 G HA2 0.107 4.067 3.960 0.000 0.000 0.235 39 G HA3 0.107 4.067 3.960 0.000 0.000 0.235 39 G C 0.802 175.769 174.900 0.112 0.000 1.282 39 G CA -0.075 45.114 45.100 0.149 0.000 0.857 39 G HN 0.503 nan 8.290 nan 0.000 0.571 40 R N -0.649 119.902 120.500 0.084 0.000 4.024 40 R HA -0.187 4.153 4.340 0.000 0.000 0.391 40 R C 0.676 177.007 176.300 0.050 0.000 1.157 40 R CA 1.951 58.086 56.100 0.058 0.000 1.215 40 R CB -0.929 29.399 30.300 0.047 0.000 1.738 40 R HN 0.783 nan 8.270 nan 0.000 0.566 41 E N -1.162 119.078 120.200 0.066 0.000 2.267 41 E HA 0.129 4.479 4.350 0.000 0.000 0.258 41 E C 0.654 177.265 176.600 0.018 0.000 1.074 41 E CA 0.323 56.742 56.400 0.032 0.000 0.915 41 E CB 1.371 31.084 29.700 0.020 0.000 1.186 41 E HN 0.056 nan 8.360 nan 0.000 0.439 42 T N 0.177 114.719 114.554 -0.020 0.000 3.160 42 T HA 0.074 4.424 4.350 0.000 0.000 0.257 42 T C 1.084 175.761 174.700 -0.039 0.000 1.147 42 T CA 1.192 63.278 62.100 -0.023 0.000 1.064 42 T CB -0.143 68.704 68.868 -0.035 0.000 0.949 42 T HN 0.437 nan 8.240 nan 0.000 0.526 43 A N 2.040 124.810 122.820 -0.083 0.000 1.943 43 A HA 0.130 4.450 4.320 0.000 0.000 0.213 43 A C 2.303 179.930 177.584 0.072 0.000 1.181 43 A CA 0.847 52.800 52.037 -0.139 0.000 0.653 43 A CB -0.390 18.256 19.000 -0.590 0.000 0.833 43 A HN 0.697 nan 8.150 nan 0.000 0.451 44 R N 0.654 121.259 120.500 0.175 0.000 2.096 44 R HA -0.225 4.115 4.340 0.000 0.000 0.240 44 R C 2.044 178.438 176.300 0.157 0.000 1.139 44 R CA 2.130 58.374 56.100 0.240 0.000 0.952 44 R CB -1.015 29.404 30.300 0.199 0.000 0.854 44 R HN 0.544 nan 8.270 nan 0.000 0.436 45 M N 1.954 121.616 119.600 0.105 0.000 2.358 45 M HA -0.031 4.449 4.480 0.000 0.000 0.264 45 M C 2.092 178.452 176.300 0.098 0.000 1.064 45 M CA 1.884 57.236 55.300 0.087 0.000 1.093 45 M CB -0.917 31.721 32.600 0.062 0.000 1.401 45 M HN 0.219 nan 8.290 nan 0.000 0.440 46 V N -0.717 119.258 119.914 0.101 0.000 3.217 46 V HA -0.035 4.085 4.120 0.000 0.000 0.264 46 V C 2.039 178.227 176.094 0.157 0.000 1.135 46 V CA 0.938 63.304 62.300 0.111 0.000 1.142 46 V CB -0.749 31.115 31.823 0.068 0.000 0.754 46 V HN 0.284 nan 8.190 nan 0.000 0.484 47 V N 1.002 121.016 119.914 0.166 0.000 2.500 47 V HA 0.052 4.172 4.120 0.000 0.000 0.243 47 V C 2.662 178.820 176.094 0.107 0.000 1.039 47 V CA 1.736 64.133 62.300 0.163 0.000 1.053 47 V CB -0.710 31.227 31.823 0.190 0.000 0.695 47 V HN 0.468 nan 8.190 nan 0.000 0.463 48 R N 0.243 120.799 120.500 0.093 0.000 2.339 48 R HA -0.016 4.324 4.340 0.000 0.000 0.199 48 R C 2.132 178.458 176.300 0.044 0.000 1.018 48 R CA 0.271 56.401 56.100 0.051 0.000 1.036 48 R CB -0.266 30.066 30.300 0.052 0.000 0.899 48 R HN 0.527 nan 8.270 nan 0.000 0.473 49 Q N 1.238 121.104 119.800 0.109 0.000 1.985 49 Q HA -0.145 4.195 4.340 0.000 0.000 0.207 49 Q C -0.759 175.195 176.000 -0.076 0.000 0.996 49 Q CA 1.619 57.542 55.803 0.201 0.000 0.851 49 Q CB -1.326 27.701 28.738 0.482 0.000 0.921 49 Q HN 0.330 nan 8.270 nan 0.000 0.418 50 P HA -0.059 nan 4.420 nan 0.000 0.261 50 P C 0.672 177.727 177.300 -0.409 0.000 1.297 50 P CA 0.980 63.518 63.100 -0.936 0.000 0.757 50 P CB -0.260 30.988 31.700 -0.752 0.000 1.149 51 L N -0.967 120.127 121.223 -0.215 0.000 2.663 51 L HA 0.156 4.496 4.340 0.000 0.000 0.218 51 L C 2.043 178.875 176.870 -0.064 0.000 1.043 51 L CA 0.097 54.868 54.840 -0.114 0.000 0.876 51 L CB -0.565 41.456 42.059 -0.065 0.000 1.263 51 L HN -0.221 nan 8.230 nan 0.000 0.486 52 E N 1.117 121.299 120.200 -0.029 0.000 2.455 52 E HA -0.099 4.251 4.350 0.000 0.000 0.202 52 E C 1.300 177.906 176.600 0.008 0.000 1.045 52 E CA 0.787 57.192 56.400 0.009 0.000 0.872 52 E CB 0.196 29.923 29.700 0.045 0.000 0.792 52 E HN 0.271 nan 8.360 nan 0.000 0.542 53 L N 0.368 121.577 121.223 -0.022 0.000 3.014 53 L HA 0.108 4.448 4.340 0.000 0.000 0.263 53 L C 0.932 177.783 176.870 -0.031 0.000 1.207 53 L CA 0.284 55.118 54.840 -0.009 0.000 1.017 53 L CB 0.641 42.711 42.059 0.018 0.000 1.360 53 L HN -0.051 nan 8.230 nan 0.000 0.560 54 V N -4.774 115.118 119.914 -0.038 0.000 3.443 54 V HA 0.306 4.426 4.120 0.000 0.000 0.277 54 V C -0.466 175.618 176.094 -0.017 0.000 1.648 54 V CA -0.647 61.635 62.300 -0.030 0.000 1.058 54 V CB 0.368 32.162 31.823 -0.048 0.000 0.877 54 V HN 0.321 nan 8.190 nan 0.000 0.417 55 D N 1.754 122.144 120.400 -0.016 0.000 5.148 55 D HA -0.120 4.520 4.640 0.000 0.000 0.234 55 D C -0.236 176.056 176.300 -0.013 0.000 1.348 55 D CA 1.437 55.432 54.000 -0.009 0.000 1.228 55 D CB -0.641 40.158 40.800 -0.001 0.000 0.664 55 D HN 0.656 nan 8.370 nan 0.000 0.328 56 M N -1.643 117.948 119.600 -0.015 0.000 1.867 56 M HA 0.593 5.073 4.480 0.000 0.000 0.510 56 M C 1.331 177.625 176.300 -0.010 0.000 2.192 56 M CA 0.041 55.330 55.300 -0.018 0.000 0.956 56 M CB 0.116 32.697 32.600 -0.032 0.000 3.846 56 M HN 0.287 nan 8.290 nan 0.000 0.864 57 V N -0.229 119.679 119.914 -0.009 0.000 0.413 57 V HA -0.326 3.794 4.120 0.000 0.000 0.087 57 V C 1.336 177.427 176.094 -0.003 0.000 2.753 57 V CA 2.295 64.594 62.300 -0.002 0.000 3.809 57 V CB -2.008 29.817 31.823 0.002 0.000 1.090 57 V HN 0.966 nan 8.190 nan 0.000 1.133 58 E N -1.378 118.818 120.200 -0.006 0.000 2.555 58 E HA 0.126 4.476 4.350 0.000 0.000 0.209 58 E C 1.684 178.279 176.600 -0.009 0.000 0.847 58 E CA 0.256 56.652 56.400 -0.006 0.000 1.438 58 E CB -0.024 29.675 29.700 -0.003 0.000 1.420 58 E HN 0.496 nan 8.360 nan 0.000 0.755 59 K N 1.299 121.693 120.400 -0.011 0.000 2.032 59 K HA -0.073 4.247 4.320 0.000 0.000 0.209 59 K C 0.482 177.066 176.600 -0.027 0.000 1.048 59 K CA 1.399 57.678 56.287 -0.014 0.000 0.927 59 K CB 0.004 32.495 32.500 -0.016 0.000 0.712 59 K HN 0.168 nan 8.250 nan 0.000 0.441 60 L N -2.167 119.035 121.223 -0.036 0.000 2.838 60 L HA 0.421 4.761 4.340 0.000 0.000 0.266 60 L C -1.026 175.827 176.870 -0.028 0.000 1.040 60 L CA -1.165 53.649 54.840 -0.044 0.000 0.906 60 L CB 1.098 43.100 42.059 -0.095 0.000 1.501 60 L HN 0.060 nan 8.230 nan 0.000 0.407 61 D N 0.535 120.927 120.400 -0.013 0.000 2.758 61 D HA 0.783 5.424 4.640 0.000 0.000 0.262 61 D C -1.090 175.233 176.300 0.040 0.000 1.113 61 D CA -0.505 53.501 54.000 0.009 0.000 1.114 61 D CB 2.127 42.933 40.800 0.009 0.000 1.363 61 D HN 0.740 nan 8.370 nan 0.000 0.617 62 L N -3.261 118.008 121.223 0.076 0.000 2.653 62 L HA 0.413 4.753 4.340 0.000 0.000 0.257 62 L C -1.895 175.118 176.870 0.238 0.000 0.969 62 L CA -0.973 53.955 54.840 0.145 0.000 0.869 62 L CB 0.996 43.103 42.059 0.080 0.000 1.439 62 L HN 0.538 nan 8.230 nan 0.000 0.414 63 Y N 2.709 123.119 120.300 0.184 0.000 2.575 63 Y HA 0.651 5.201 4.550 0.000 0.000 0.326 63 Y C -0.566 175.447 175.900 0.188 0.000 0.979 63 Y CA -1.575 56.648 58.100 0.205 0.000 1.286 63 Y CB 0.741 39.380 38.460 0.297 0.000 1.093 63 Y HN 0.544 nan 8.280 nan 0.000 0.501 64 I N 4.192 124.786 120.570 0.039 0.000 2.575 64 I HA 0.245 4.415 4.170 0.000 0.000 0.285 64 I C 0.472 176.392 176.117 -0.328 0.000 1.085 64 I CA 0.458 61.662 61.300 -0.160 0.000 1.403 64 I CB 1.296 39.210 38.000 -0.143 0.000 1.409 64 I HN 0.541 nan 8.210 nan 0.000 0.557 65 T N 4.935 119.318 114.554 -0.286 0.000 3.542 65 T HA 0.239 4.590 4.350 0.000 0.000 0.276 65 T C -0.463 174.153 174.700 -0.140 0.000 1.412 65 T CA -0.279 61.667 62.100 -0.257 0.000 1.664 65 T CB 0.361 69.076 68.868 -0.255 0.000 0.863 65 T HN 0.326 nan 8.240 nan 0.000 0.661 66 V N 3.113 122.947 119.914 -0.134 0.000 2.607 66 V HA 0.734 4.854 4.120 0.000 0.000 0.289 66 V C -0.684 175.414 176.094 0.007 0.000 1.053 66 V CA -0.229 62.044 62.300 -0.044 0.000 0.996 66 V CB 0.894 32.708 31.823 -0.016 0.000 0.995 66 V HN 0.852 nan 8.190 nan 0.000 0.476 67 K N 4.074 124.499 120.400 0.041 0.000 2.599 67 K HA 0.611 4.931 4.320 0.000 0.000 0.300 67 K C -0.686 175.946 176.600 0.053 0.000 1.437 67 K CA -0.138 56.183 56.287 0.055 0.000 0.989 67 K CB 0.580 33.100 32.500 0.034 0.000 1.423 67 K HN 1.327 nan 8.250 nan 0.000 0.507 68 G N 0.489 109.330 108.800 0.067 0.000 2.308 68 G HA2 0.503 4.463 3.960 0.000 0.000 0.288 68 G HA3 0.503 4.463 3.960 0.000 0.000 0.288 68 G C 0.048 174.985 174.900 0.060 0.000 1.722 68 G CA 0.318 45.450 45.100 0.054 0.000 0.924 68 G HN 1.280 nan 8.290 nan 0.000 0.732 69 G N -0.216 108.613 108.800 0.048 0.000 2.466 69 G HA2 0.558 4.518 3.960 0.000 0.000 0.218 69 G HA3 0.558 4.518 3.960 0.000 0.000 0.218 69 G C 0.620 175.549 174.900 0.048 0.000 1.237 69 G CA 0.828 45.955 45.100 0.044 0.000 0.954 69 G HN 2.448 nan 8.290 nan 0.000 0.580 70 G N -1.873 106.956 108.800 0.049 0.000 3.140 70 G HA2 0.709 4.669 3.960 0.000 0.000 0.271 70 G HA3 0.709 4.669 3.960 0.000 0.000 0.271 70 G C 0.899 175.833 174.900 0.056 0.000 1.370 70 G CA 0.229 45.352 45.100 0.040 0.000 1.014 70 G HN 0.855 nan 8.290 nan 0.000 0.541 71 I N 0.923 121.501 120.570 0.014 0.000 2.036 71 I HA -0.179 3.991 4.170 0.000 0.000 0.231 71 I C 3.243 179.316 176.117 -0.074 0.000 1.044 71 I CA 2.545 63.823 61.300 -0.037 0.000 1.315 71 I CB -0.709 37.214 38.000 -0.129 0.000 1.051 71 I HN 0.558 nan 8.210 nan 0.000 0.391 72 S N 0.558 116.200 115.700 -0.095 0.000 2.392 72 S HA -0.222 4.248 4.470 0.000 0.000 0.232 72 S C 2.211 176.803 174.600 -0.014 0.000 1.041 72 S CA 1.437 59.589 58.200 -0.080 0.000 1.026 72 S CB -1.786 61.377 63.200 -0.062 0.000 0.845 72 S HN 0.540 nan 8.310 nan 0.000 0.465 73 G N 0.821 109.629 108.800 0.013 0.000 2.404 73 G HA2 -0.161 3.799 3.960 0.000 0.000 0.215 73 G HA3 -0.161 3.799 3.960 0.000 0.000 0.215 73 G C 1.409 176.366 174.900 0.094 0.000 1.174 73 G CA 0.788 45.912 45.100 0.040 0.000 0.780 73 G HN 0.564 nan 8.290 nan 0.000 0.537 74 Q N 0.227 120.115 119.800 0.147 0.000 2.047 74 Q HA -0.184 4.156 4.340 0.000 0.000 0.211 74 Q C 2.866 179.051 176.000 0.309 0.000 1.005 74 Q CA 2.472 58.430 55.803 0.259 0.000 0.866 74 Q CB -0.449 28.553 28.738 0.440 0.000 0.938 74 Q HN 0.425 nan 8.270 nan 0.000 0.414 75 A N -0.127 122.909 122.820 0.360 0.000 1.948 75 A HA -0.181 4.139 4.320 0.000 0.000 0.220 75 A C 2.206 179.917 177.584 0.211 0.000 1.177 75 A CA 1.861 54.115 52.037 0.361 0.000 0.636 75 A CB -1.430 17.672 19.000 0.170 0.000 0.815 75 A HN 0.614 nan 8.150 nan 0.000 0.449 76 G N -0.557 108.328 108.800 0.143 0.000 2.433 76 G HA2 -0.020 3.940 3.960 0.000 0.000 0.216 76 G HA3 -0.020 3.940 3.960 0.000 0.000 0.216 76 G C 1.796 176.789 174.900 0.156 0.000 1.186 76 G CA 1.547 46.719 45.100 0.119 0.000 0.779 76 G HN 0.884 nan 8.290 nan 0.000 0.543 77 A N 0.578 123.482 122.820 0.141 0.000 1.948 77 A HA -0.028 4.292 4.320 0.000 0.000 0.220 77 A C 2.409 180.107 177.584 0.190 0.000 1.177 77 A CA 1.545 53.688 52.037 0.178 0.000 0.636 77 A CB -0.341 18.732 19.000 0.123 0.000 0.815 77 A HN 0.435 nan 8.150 nan 0.000 0.449 78 I N -1.481 119.173 120.570 0.140 0.000 2.277 78 I HA -0.162 4.008 4.170 0.000 0.000 0.243 78 I C 2.636 178.799 176.117 0.076 0.000 1.094 78 I CA 1.298 62.644 61.300 0.078 0.000 1.393 78 I CB -0.397 37.657 38.000 0.090 0.000 1.078 78 I HN 0.317 nan 8.210 nan 0.000 0.417 79 R N 0.642 121.228 120.500 0.144 0.000 2.127 79 R HA -0.270 4.070 4.340 0.000 0.000 0.238 79 R C 2.413 178.820 176.300 0.178 0.000 1.134 79 R CA 2.254 58.457 56.100 0.171 0.000 0.975 79 R CB -0.398 30.045 30.300 0.239 0.000 0.865 79 R HN 0.529 nan 8.270 nan 0.000 0.447 80 H N -1.226 117.896 119.070 0.087 0.000 2.343 80 H HA 0.106 4.662 4.556 0.000 0.000 0.303 80 H C 1.869 177.190 175.328 -0.012 0.000 1.068 80 H CA 1.804 57.889 56.048 0.062 0.000 1.359 80 H CB -0.619 29.166 29.762 0.037 0.000 1.402 80 H HN 0.237 nan 8.280 nan 0.000 0.515 81 G N 1.072 109.607 108.800 -0.441 0.000 2.422 81 G HA2 -0.199 3.761 3.960 0.000 0.000 0.218 81 G HA3 -0.199 3.761 3.960 0.000 0.000 0.218 81 G C 1.750 176.434 174.900 -0.360 0.000 1.146 81 G CA 1.020 45.801 45.100 -0.531 0.000 0.769 81 G HN 0.477 nan 8.290 nan 0.000 0.547 82 I N 0.453 120.897 120.570 -0.210 0.000 2.076 82 I HA -0.229 3.941 4.170 0.000 0.000 0.237 82 I C 3.014 179.025 176.117 -0.177 0.000 1.059 82 I CA 1.839 63.044 61.300 -0.159 0.000 1.317 82 I CB -0.539 37.394 38.000 -0.110 0.000 1.037 82 I HN 0.241 nan 8.210 nan 0.000 0.398 83 T N 0.417 114.862 114.554 -0.181 0.000 2.849 83 T HA -0.179 4.171 4.350 0.000 0.000 0.270 83 T C 2.051 176.663 174.700 -0.147 0.000 1.066 83 T CA 1.246 63.250 62.100 -0.159 0.000 1.130 83 T CB -0.161 68.639 68.868 -0.113 0.000 0.864 83 T HN 0.161 nan 8.240 nan 0.000 0.481 84 R N 0.383 120.744 120.500 -0.231 0.000 2.120 84 R HA 0.075 4.415 4.340 0.000 0.000 0.234 84 R C 2.582 178.779 176.300 -0.171 0.000 1.123 84 R CA 1.298 57.255 56.100 -0.238 0.000 0.975 84 R CB -0.783 29.271 30.300 -0.411 0.000 0.866 84 R HN 0.540 nan 8.270 nan 0.000 0.446 85 A N 0.387 123.110 122.820 -0.161 0.000 1.930 85 A HA -0.052 4.268 4.320 0.000 0.000 0.215 85 A C 2.003 179.572 177.584 -0.024 0.000 1.176 85 A CA 0.589 52.584 52.037 -0.070 0.000 0.632 85 A CB -0.205 18.768 19.000 -0.044 0.000 0.819 85 A HN 0.112 nan 8.150 nan 0.000 0.445 86 L N -0.816 120.395 121.223 -0.020 0.000 2.353 86 L HA -0.059 4.281 4.340 0.000 0.000 0.220 86 L C 2.424 179.341 176.870 0.077 0.000 1.133 86 L CA 1.505 56.424 54.840 0.131 0.000 0.798 86 L CB -0.556 41.521 42.059 0.031 0.000 0.922 86 L HN 0.512 nan 8.230 nan 0.000 0.445 87 M N -0.510 119.073 119.600 -0.028 0.000 2.155 87 M HA -0.147 4.333 4.480 0.000 0.000 0.258 87 M C 2.126 178.370 176.300 -0.092 0.000 1.092 87 M CA 1.355 56.611 55.300 -0.074 0.000 1.153 87 M CB -0.006 32.560 32.600 -0.057 0.000 1.316 87 M HN 0.281 nan 8.290 nan 0.000 0.431 88 E N -0.128 120.047 120.200 -0.042 0.000 2.219 88 E HA -0.292 4.058 4.350 0.000 0.000 0.198 88 E C 1.581 178.171 176.600 -0.016 0.000 0.998 88 E CA 2.103 58.504 56.400 0.002 0.000 0.818 88 E CB -1.120 28.620 29.700 0.067 0.000 0.741 88 E HN 0.785 nan 8.360 nan 0.000 0.477 89 Y N 0.834 120.960 120.300 -0.291 0.000 2.301 89 Y HA 0.114 4.664 4.550 0.000 0.000 0.295 89 Y C 0.099 175.796 175.900 -0.339 0.000 1.119 89 Y CA 0.925 58.630 58.100 -0.659 0.000 1.162 89 Y CB 0.545 38.145 38.460 -1.434 0.000 1.046 89 Y HN -0.021 nan 8.280 nan 0.000 0.538 90 D N 0.767 120.587 120.400 -0.966 0.000 2.411 90 D HA 0.104 4.744 4.640 0.000 0.000 0.239 90 D C -1.014 175.048 176.300 -0.396 0.000 1.307 90 D CA -0.251 53.225 54.000 -0.874 0.000 0.930 90 D CB 0.435 40.386 40.800 -1.414 0.000 1.395 90 D HN 0.359 nan 8.370 nan 0.000 0.536 91 E N 1.262 121.316 120.200 -0.244 0.000 2.441 91 E HA 0.019 4.369 4.350 0.000 0.000 0.210 91 E C 0.833 177.364 176.600 -0.115 0.000 1.306 91 E CA 0.140 56.457 56.400 -0.138 0.000 1.307 91 E CB 0.061 29.705 29.700 -0.093 0.000 1.297 91 E HN 0.434 nan 8.360 nan 0.000 0.440 92 S N -0.615 115.003 115.700 -0.138 0.000 2.539 92 S HA 0.007 4.477 4.470 0.000 0.000 0.226 92 S C 1.740 176.299 174.600 -0.068 0.000 1.054 92 S CA -0.344 57.798 58.200 -0.097 0.000 0.910 92 S CB -0.382 62.752 63.200 -0.109 0.000 0.818 92 S HN 0.323 nan 8.310 nan 0.000 0.490 93 L N -1.105 120.075 121.223 -0.072 0.000 2.629 93 L HA 0.518 4.858 4.340 0.000 0.000 0.230 93 L C 2.233 179.088 176.870 -0.026 0.000 1.151 93 L CA -0.479 54.337 54.840 -0.041 0.000 0.924 93 L CB -0.334 41.705 42.059 -0.035 0.000 1.137 93 L HN -0.046 nan 8.230 nan 0.000 0.457 94 R N 1.038 121.521 120.500 -0.028 0.000 2.088 94 R HA -0.144 4.196 4.340 0.000 0.000 0.232 94 R C 2.565 178.871 176.300 0.010 0.000 1.136 94 R CA 1.661 57.757 56.100 -0.008 0.000 0.926 94 R CB -1.067 29.226 30.300 -0.013 0.000 0.837 94 R HN 0.526 nan 8.270 nan 0.000 0.429 95 S N 0.767 116.469 115.700 0.003 0.000 2.412 95 S HA -0.274 4.196 4.470 0.000 0.000 0.246 95 S C 1.869 176.483 174.600 0.024 0.000 1.073 95 S CA 2.137 60.344 58.200 0.011 0.000 1.186 95 S CB -0.318 62.884 63.200 0.003 0.000 1.084 95 S HN 0.421 nan 8.310 nan 0.000 0.434 96 E N 0.378 120.591 120.200 0.022 0.000 2.051 96 E HA -0.115 4.236 4.350 0.000 0.000 0.192 96 E C 2.297 178.938 176.600 0.068 0.000 0.991 96 E CA 1.337 57.759 56.400 0.036 0.000 0.799 96 E CB -0.438 29.276 29.700 0.024 0.000 0.748 96 E HN 0.638 nan 8.360 nan 0.000 0.449 97 L N 0.343 121.603 121.223 0.062 0.000 2.079 97 L HA -0.191 4.149 4.340 0.000 0.000 0.210 97 L C 2.982 179.958 176.870 0.178 0.000 1.081 97 L CA 1.309 56.217 54.840 0.112 0.000 0.752 97 L CB -0.246 41.836 42.059 0.039 0.000 0.896 97 L HN 0.091 nan 8.230 nan 0.000 0.433 98 R N 0.345 120.906 120.500 0.102 0.000 2.066 98 R HA -0.206 4.134 4.340 0.000 0.000 0.232 98 R C 2.132 178.472 176.300 0.068 0.000 1.131 98 R CA 1.469 57.618 56.100 0.082 0.000 0.955 98 R CB -0.102 30.226 30.300 0.046 0.000 0.851 98 R HN 0.091 nan 8.270 nan 0.000 0.432 99 K N -0.389 120.046 120.400 0.058 0.000 2.616 99 K HA -0.015 4.305 4.320 0.000 0.000 0.192 99 K C 0.479 177.107 176.600 0.046 0.000 1.031 99 K CA 0.702 57.013 56.287 0.039 0.000 1.004 99 K CB 0.212 32.731 32.500 0.032 0.000 0.810 99 K HN 0.282 nan 8.250 nan 0.000 0.497 100 A N -0.374 122.498 122.820 0.086 0.000 2.431 100 A HA 0.292 4.612 4.320 0.000 0.000 0.239 100 A C 0.967 178.468 177.584 -0.137 0.000 1.230 100 A CA 0.357 52.443 52.037 0.082 0.000 0.928 100 A CB 0.301 19.512 19.000 0.353 0.000 1.006 100 A HN 0.345 nan 8.150 nan 0.000 0.520 101 G N -1.279 107.463 108.800 -0.096 0.000 2.198 101 G HA2 -0.290 3.670 3.960 0.000 0.000 0.257 101 G HA3 -0.290 3.670 3.960 0.000 0.000 0.257 101 G C 0.270 174.993 174.900 -0.295 0.000 1.042 101 G CA 0.573 45.557 45.100 -0.193 0.000 0.791 101 G HN 0.464 nan 8.290 nan 0.000 0.502 102 F N -0.828 119.133 119.950 0.018 0.000 2.717 102 F HA 0.176 4.703 4.527 0.000 0.000 0.297 102 F C 2.416 178.240 175.800 0.039 0.000 1.113 102 F CA 0.744 58.760 58.000 0.027 0.000 1.319 102 F CB 0.420 39.429 39.000 0.016 0.000 1.097 102 F HN 0.257 nan 8.300 nan 0.000 0.595 103 V N -2.202 117.822 119.914 0.183 0.000 2.407 103 V HA -0.051 4.069 4.120 0.000 0.000 0.245 103 V C 1.447 177.600 176.094 0.099 0.000 1.041 103 V CA 0.866 63.241 62.300 0.125 0.000 1.040 103 V CB -1.668 30.203 31.823 0.080 0.000 0.671 103 V HN 0.283 nan 8.190 nan 0.000 0.455 104 T N 0.111 114.699 114.554 0.057 0.000 2.649 104 T HA 0.170 4.520 4.350 0.000 0.000 0.337 104 T C 0.204 174.918 174.700 0.022 0.000 1.070 104 T CA -0.104 62.010 62.100 0.024 0.000 1.052 104 T CB 0.605 69.468 68.868 -0.007 0.000 0.994 104 T HN 0.586 nan 8.240 nan 0.000 0.544 105 R N 0.331 120.818 120.500 -0.022 0.000 2.621 105 R HA 0.214 4.555 4.340 0.000 0.000 0.292 105 R C -1.050 175.203 176.300 -0.078 0.000 0.969 105 R CA -0.709 55.342 56.100 -0.082 0.000 0.887 105 R CB 1.594 31.833 30.300 -0.102 0.000 1.180 105 R HN 0.825 nan 8.270 nan 0.000 0.450 106 D N 3.629 123.971 120.400 -0.097 0.000 2.671 106 D HA 0.077 4.717 4.640 0.000 0.000 0.228 106 D C 0.911 177.172 176.300 -0.065 0.000 1.102 106 D CA 0.166 54.124 54.000 -0.069 0.000 1.044 106 D CB 0.492 41.256 40.800 -0.060 0.000 1.113 106 D HN 0.580 nan 8.370 nan 0.000 0.480 107 A N 2.544 125.330 122.820 -0.057 0.000 1.972 107 A HA -0.166 4.154 4.320 0.000 0.000 0.219 107 A C 1.168 178.731 177.584 -0.035 0.000 1.169 107 A CA 0.505 52.515 52.037 -0.046 0.000 0.635 107 A CB -0.138 18.840 19.000 -0.036 0.000 0.810 107 A HN 0.435 nan 8.150 nan 0.000 0.446 108 R N 0.809 121.289 120.500 -0.033 0.000 2.955 108 R HA -0.043 4.297 4.340 0.000 0.000 0.334 108 R C -0.028 176.257 176.300 -0.025 0.000 0.778 108 R CA 0.401 56.485 56.100 -0.027 0.000 1.110 108 R CB -0.223 30.060 30.300 -0.028 0.000 0.889 108 R HN 0.478 nan 8.270 nan 0.000 0.396 109 Q N 2.610 122.398 119.800 -0.021 0.000 2.377 109 Q HA 0.184 4.524 4.340 0.000 0.000 0.271 109 Q C -0.685 175.307 176.000 -0.014 0.000 1.077 109 Q CA -0.926 54.866 55.803 -0.018 0.000 0.820 109 Q CB 2.383 31.111 28.738 -0.016 0.000 1.347 109 Q HN 0.399 nan 8.270 nan 0.000 0.444 110 V N 3.707 123.614 119.914 -0.013 0.000 2.506 110 V HA -0.127 3.993 4.120 0.000 0.000 0.296 110 V C 0.698 176.786 176.094 -0.010 0.000 1.004 110 V CA 0.814 63.107 62.300 -0.011 0.000 1.150 110 V CB -0.114 31.703 31.823 -0.009 0.000 0.911 110 V HN 0.703 nan 8.190 nan 0.000 0.476 111 E N 5.437 125.631 120.200 -0.010 0.000 2.417 111 E HA 0.061 4.411 4.350 0.000 0.000 0.261 111 E C 0.692 177.287 176.600 -0.007 0.000 1.000 111 E CA -0.369 56.026 56.400 -0.009 0.000 0.919 111 E CB 0.428 30.123 29.700 -0.009 0.000 0.955 111 E HN 0.697 nan 8.360 nan 0.000 0.455 112 R N 3.395 123.891 120.500 -0.006 0.000 2.698 112 R HA 0.063 4.403 4.340 0.000 0.000 0.266 112 R C 0.192 176.489 176.300 -0.004 0.000 1.026 112 R CA -0.346 55.752 56.100 -0.005 0.000 1.102 112 R CB 0.473 30.771 30.300 -0.003 0.000 0.978 112 R HN 0.201 nan 8.270 nan 0.000 0.436 113 K N 2.347 122.744 120.400 -0.004 0.000 2.350 113 K HA 0.052 4.372 4.320 0.000 0.000 0.279 113 K C -0.738 175.860 176.600 -0.003 0.000 1.027 113 K CA 0.026 56.311 56.287 -0.004 0.000 0.969 113 K CB 0.749 33.247 32.500 -0.004 0.000 0.954 113 K HN 0.510 nan 8.250 nan 0.000 0.474 114 K N 1.220 121.619 120.400 -0.003 0.000 2.139 114 K HA 0.269 4.589 4.320 0.000 0.000 0.243 114 K C -0.608 175.992 176.600 -0.000 0.000 0.983 114 K CA -0.742 55.545 56.287 -0.001 0.000 0.890 114 K CB 1.684 34.183 32.500 -0.001 0.000 1.090 114 K HN 0.329 nan 8.250 nan 0.000 0.445 115 V N 1.559 121.473 119.914 0.001 0.000 2.715 115 V HA 0.374 4.494 4.120 0.000 0.000 0.299 115 V C 1.016 177.113 176.094 0.004 0.000 1.054 115 V CA 1.850 64.152 62.300 0.002 0.000 1.077 115 V CB 0.289 32.114 31.823 0.003 0.000 0.972 115 V HN 0.946 nan 8.190 nan 0.000 0.484 116 G N 4.683 113.486 108.800 0.004 0.000 3.757 116 G HA2 -0.237 3.723 3.960 0.000 0.000 0.215 116 G HA3 -0.237 3.723 3.960 0.000 0.000 0.215 116 G C 0.314 175.217 174.900 0.004 0.000 1.411 116 G CA 0.246 45.350 45.100 0.007 0.000 0.896 116 G HN 0.865 nan 8.290 nan 0.000 0.581 117 L N -0.247 120.976 121.223 0.001 0.000 2.348 117 L HA 0.427 4.767 4.340 0.000 0.000 0.200 117 L C 2.158 179.024 176.870 -0.006 0.000 1.154 117 L CA 0.509 55.347 54.840 -0.004 0.000 0.856 117 L CB -0.019 42.037 42.059 -0.005 0.000 1.297 117 L HN 0.402 nan 8.230 nan 0.000 0.550 118 R N -0.837 119.657 120.500 -0.010 0.000 2.470 118 R HA 0.136 4.476 4.340 0.000 0.000 0.210 118 R C 0.674 176.968 176.300 -0.010 0.000 0.873 118 R CA 0.138 56.232 56.100 -0.010 0.000 1.015 118 R CB 0.623 30.915 30.300 -0.013 0.000 1.348 118 R HN 0.447 nan 8.270 nan 0.000 0.650 119 K N 0.211 120.604 120.400 -0.012 0.000 3.239 119 K HA 0.219 4.539 4.320 0.000 0.000 0.204 119 K C -0.354 176.239 176.600 -0.011 0.000 1.126 119 K CA 0.550 56.830 56.287 -0.012 0.000 0.948 119 K CB 0.951 33.443 32.500 -0.014 0.000 0.818 119 K HN 0.207 nan 8.250 nan 0.000 0.480 120 A N 0.648 123.463 122.820 -0.009 0.000 3.408 120 A HA -0.274 4.046 4.320 0.000 0.000 0.269 120 A C 1.172 178.751 177.584 -0.009 0.000 1.124 120 A CA 1.921 53.954 52.037 -0.008 0.000 0.999 120 A CB -0.709 18.287 19.000 -0.008 0.000 1.067 120 A HN 0.601 nan 8.150 nan 0.000 0.815 121 R N -2.300 118.193 120.500 -0.011 0.000 3.353 121 R HA 0.120 4.460 4.340 0.000 0.000 0.123 121 R C 0.805 177.095 176.300 -0.017 0.000 0.773 121 R CA 0.469 56.562 56.100 -0.013 0.000 1.642 121 R CB -0.101 30.191 30.300 -0.014 0.000 1.666 121 R HN 0.641 nan 8.270 nan 0.000 0.485 122 R N 3.772 124.260 120.500 -0.019 0.000 2.347 122 R HA 0.164 4.504 4.340 0.000 0.000 0.304 122 R C -0.351 175.932 176.300 -0.027 0.000 1.072 122 R CA -0.017 56.067 56.100 -0.026 0.000 0.980 122 R CB 0.557 30.840 30.300 -0.027 0.000 0.986 122 R HN 0.038 nan 8.270 nan 0.000 0.448 123 R N 4.748 125.227 120.500 -0.036 0.000 2.711 123 R HA 0.550 4.890 4.340 0.000 0.000 0.284 123 R C -2.305 173.960 176.300 -0.059 0.000 0.968 123 R CA -1.937 54.142 56.100 -0.036 0.000 0.924 123 R CB 0.993 31.277 30.300 -0.026 0.000 1.162 123 R HN 0.495 nan 8.270 nan 0.000 0.465 124 P HA -0.071 nan 4.420 nan 0.000 0.278 124 P C -1.010 176.208 177.300 -0.136 0.000 1.270 124 P CA -0.098 62.961 63.100 -0.068 0.000 0.800 124 P CB 0.491 32.171 31.700 -0.033 0.000 1.142 125 Q N -1.222 118.483 119.800 -0.158 0.000 2.378 125 Q HA 0.509 4.849 4.340 0.000 0.000 0.276 125 Q C -0.262 175.621 176.000 -0.195 0.000 1.083 125 Q CA -0.695 54.915 55.803 -0.322 0.000 0.856 125 Q CB 1.177 29.750 28.738 -0.275 0.000 1.383 125 Q HN 0.439 nan 8.270 nan 0.000 0.458 126 F N -1.997 117.952 119.950 -0.002 0.000 2.819 126 F HA 0.426 4.954 4.527 0.000 0.000 0.325 126 F C 0.947 176.746 175.800 -0.002 0.000 1.041 126 F CA -0.107 57.892 58.000 -0.002 0.000 1.184 126 F CB -0.442 38.557 39.000 -0.002 0.000 1.019 126 F HN 0.644 nan 8.300 nan 0.000 0.590 127 S N 0.569 116.467 115.700 0.329 0.000 4.158 127 S HA -0.451 4.019 4.470 0.000 0.000 0.538 127 S C 0.829 175.598 174.600 0.282 0.000 1.651 127 S CA 2.165 60.515 58.200 0.251 0.000 4.023 127 S CB -1.425 61.830 63.200 0.091 0.000 1.272 127 S HN 0.558 nan 8.310 nan 0.000 0.455 128 K N 4.952 125.446 120.400 0.157 0.000 2.146 128 K HA 0.143 4.463 4.320 0.000 0.000 0.220 128 K C 0.546 177.182 176.600 0.060 0.000 1.227 128 K CA 0.161 56.501 56.287 0.090 0.000 1.185 128 K CB -0.245 32.288 32.500 0.055 0.000 1.333 128 K HN 0.302 nan 8.250 nan 0.000 0.242 129 R N 0.000 120.512 120.500 0.021 0.000 2.786 129 R HA 0.000 4.340 4.340 0.000 0.000 0.208 129 R CA 0.000 56.026 56.100 -0.123 0.000 0.921 129 R CB 0.000 30.134 30.300 -0.276 0.000 0.687 129 R HN 0.000 nan 8.270 nan 0.000 0.535