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 2z4m_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 0.000 175.274 175.510 -0.393 0.000 1.280 3 N CA 0.000 52.920 53.050 -0.216 0.000 0.885 3 N CB 0.000 38.401 38.487 -0.143 0.000 1.341 4 Q N -0.428 119.137 119.800 -0.391 0.000 2.214 4 Q HA 0.466 4.806 4.340 0.000 0.000 0.251 4 Q C -1.406 174.327 176.000 -0.445 0.000 0.936 4 Q CA -0.614 55.017 55.803 -0.288 0.000 0.894 4 Q CB 1.021 29.680 28.738 -0.131 0.000 1.252 4 Q HN 0.448 nan 8.270 nan 0.000 0.448 5 Y N 0.724 121.140 120.300 0.192 0.000 2.576 5 Y HA 0.470 5.020 4.550 0.000 0.000 0.346 5 Y C -1.250 174.871 175.900 0.368 0.000 1.018 5 Y CA -0.926 57.311 58.100 0.229 0.000 1.050 5 Y CB 1.665 40.214 38.460 0.149 0.000 1.280 5 Y HN 0.602 nan 8.280 nan 0.000 0.474 6 Y N 0.018 120.505 120.300 0.311 0.000 2.457 6 Y HA 0.791 5.341 4.550 0.000 0.000 0.343 6 Y C -0.854 175.046 175.900 0.000 0.000 0.994 6 Y CA -1.029 57.136 58.100 0.108 0.000 1.031 6 Y CB 2.174 40.686 38.460 0.086 0.000 1.246 6 Y HN 0.706 nan 8.280 nan 0.000 0.449 7 G N 3.198 111.377 108.800 -1.034 0.000 2.683 7 G HA2 0.402 4.362 3.960 0.000 0.000 0.299 7 G HA3 0.402 4.362 3.960 0.000 0.000 0.299 7 G C 0.208 174.454 174.900 -1.089 0.000 1.432 7 G CA -0.150 44.434 45.100 -0.860 0.000 0.978 7 G HN 0.894 nan 8.290 nan 0.000 0.513 8 T N 0.965 115.029 114.554 -0.817 0.000 2.453 8 T HA 0.352 4.702 4.350 0.000 0.000 0.243 8 T C 1.498 176.056 174.700 -0.236 0.000 1.254 8 T CA 1.035 62.898 62.100 -0.394 0.000 1.327 8 T CB -0.928 67.873 68.868 -0.111 0.000 0.885 8 T HN 2.331 nan 8.240 nan 0.000 0.391 9 G N 2.186 110.908 108.800 -0.131 0.000 3.137 9 G HA2 0.132 4.092 3.960 0.000 0.000 0.686 9 G HA3 0.132 4.092 3.960 0.000 0.000 0.686 9 G C -0.419 174.569 174.900 0.146 0.000 0.988 9 G CA -0.295 44.851 45.100 0.077 0.000 0.789 9 G HN 1.149 nan 8.290 nan 0.000 0.544 10 R N 0.737 121.370 120.500 0.222 0.000 2.765 10 R HA 0.857 5.197 4.340 0.000 0.000 0.277 10 R C -0.545 175.749 176.300 -0.009 0.000 1.028 10 R CA -0.921 55.224 56.100 0.075 0.000 0.860 10 R CB 1.193 31.532 30.300 0.065 0.000 1.270 10 R HN 1.785 nan 8.270 nan 0.000 0.484 11 R N -0.055 120.435 120.500 -0.017 0.000 3.197 11 R HA 0.292 4.632 4.340 0.000 0.000 0.261 11 R C -1.366 174.921 176.300 -0.021 0.000 1.015 11 R CA -1.196 54.877 56.100 -0.045 0.000 0.949 11 R CB 0.778 31.022 30.300 -0.093 0.000 1.256 11 R HN 0.744 nan 8.270 nan 0.000 0.514 12 K N 1.849 122.236 120.400 -0.020 0.000 3.148 12 K HA -0.243 4.077 4.320 0.000 0.000 0.267 12 K C -0.226 176.375 176.600 0.001 0.000 0.996 12 K CA 1.246 57.527 56.287 -0.011 0.000 0.737 12 K CB -1.600 30.891 32.500 -0.014 0.000 1.308 12 K HN 1.377 nan 8.250 nan 0.000 0.470 13 S N -2.674 113.029 115.700 0.005 0.000 3.561 13 S HA -0.231 4.239 4.470 0.000 0.000 0.318 13 S C -0.103 174.510 174.600 0.021 0.000 1.181 13 S CA 1.183 59.390 58.200 0.013 0.000 0.916 13 S CB -1.289 61.918 63.200 0.012 0.000 0.966 13 S HN 0.532 nan 8.310 nan 0.000 0.550 14 S N 1.000 116.713 115.700 0.023 0.000 2.461 14 S HA 0.717 5.187 4.470 0.000 0.000 0.322 14 S C 0.115 174.738 174.600 0.038 0.000 1.063 14 S CA 0.102 58.324 58.200 0.036 0.000 1.120 14 S CB 0.878 64.103 63.200 0.041 0.000 0.968 14 S HN 1.364 nan 8.310 nan 0.000 0.467 15 A N 4.078 126.920 122.820 0.038 0.000 2.276 15 A HA 0.795 5.115 4.320 0.000 0.000 0.300 15 A C 0.273 177.872 177.584 0.026 0.000 1.235 15 A CA -0.432 51.626 52.037 0.034 0.000 0.867 15 A CB 0.320 19.340 19.000 0.032 0.000 1.137 15 A HN 1.008 nan 8.150 nan 0.000 0.527 16 A N 3.292 126.121 122.820 0.015 0.000 2.386 16 A HA 0.904 5.224 4.320 0.000 0.000 0.308 16 A C -0.138 177.413 177.584 -0.054 0.000 1.128 16 A CA -0.853 51.173 52.037 -0.018 0.000 0.789 16 A CB 1.213 20.206 19.000 -0.011 0.000 1.325 16 A HN 0.793 nan 8.150 nan 0.000 0.437 17 R N 0.843 121.280 120.500 -0.105 0.000 2.539 17 R HA 0.484 4.824 4.340 0.000 0.000 0.295 17 R C -1.662 174.460 176.300 -0.297 0.000 1.138 17 R CA -0.449 55.573 56.100 -0.130 0.000 0.936 17 R CB 1.799 32.084 30.300 -0.024 0.000 1.182 17 R HN 0.458 nan 8.270 nan 0.000 0.459 18 V N 2.904 122.565 119.914 -0.421 0.000 2.612 18 V HA 0.513 4.633 4.120 0.000 0.000 0.301 18 V C -0.479 175.428 176.094 -0.310 0.000 1.046 18 V CA -0.639 61.479 62.300 -0.305 0.000 0.946 18 V CB 1.502 33.189 31.823 -0.226 0.000 1.003 18 V HN 0.511 nan 8.190 nan 0.000 0.459 19 F N 3.546 123.567 119.950 0.119 0.000 2.453 19 F HA 0.521 5.048 4.527 0.000 0.000 0.358 19 F C -0.013 175.876 175.800 0.149 0.000 1.129 19 F CA -1.055 57.064 58.000 0.199 0.000 1.200 19 F CB 0.843 40.005 39.000 0.271 0.000 1.431 19 F HN 0.225 nan 8.300 nan 0.000 0.503 20 I N 3.099 123.851 120.570 0.304 0.000 2.752 20 I HA -0.019 4.151 4.170 0.000 0.000 0.286 20 I C 0.178 176.466 176.117 0.284 0.000 1.180 20 I CA 0.371 61.802 61.300 0.219 0.000 1.404 20 I CB -0.047 38.035 38.000 0.138 0.000 1.389 20 I HN 0.386 nan 8.210 nan 0.000 0.549 21 K N 8.987 129.482 120.400 0.158 0.000 2.501 21 K HA 0.530 4.850 4.320 0.000 0.000 0.252 21 K C -2.811 173.808 176.600 0.032 0.000 0.934 21 K CA -1.793 54.560 56.287 0.110 0.000 0.797 21 K CB 2.314 34.860 32.500 0.075 0.000 1.270 21 K HN 0.161 nan 8.250 nan 0.000 0.431 22 P HA 0.173 nan 4.420 nan 0.000 0.271 22 P C -0.582 176.712 177.300 -0.011 0.000 1.226 22 P CA 0.233 63.319 63.100 -0.025 0.000 0.765 22 P CB 0.815 32.514 31.700 -0.002 0.000 0.835 23 G N 3.970 112.760 108.800 -0.016 0.000 1.837 23 G HA2 0.079 4.039 3.960 0.000 0.000 0.207 23 G HA3 0.079 4.039 3.960 0.000 0.000 0.207 23 G C 0.342 175.238 174.900 -0.005 0.000 1.659 23 G CA -0.179 44.917 45.100 -0.007 0.000 0.956 23 G HN 0.643 nan 8.290 nan 0.000 0.655 24 N N 0.750 119.448 118.700 -0.003 0.000 1.405 24 N HA -0.311 4.429 4.740 0.000 0.000 0.142 24 N C 1.200 176.710 175.510 -0.001 0.000 0.378 24 N CA 2.603 55.653 53.050 -0.000 0.000 1.141 24 N CB -0.903 37.586 38.487 0.003 0.000 1.420 24 N HN 2.148 nan 8.380 nan 0.000 0.427 25 G N 0.460 109.262 108.800 0.004 0.000 5.569 25 G HA2 0.264 4.224 3.960 0.000 0.000 0.192 25 G HA3 0.264 4.224 3.960 0.000 0.000 0.192 25 G C -0.474 174.435 174.900 0.015 0.000 0.708 25 G CA -0.448 44.656 45.100 0.007 0.000 0.628 25 G HN 0.475 nan 8.290 nan 0.000 0.345 26 K N 0.378 120.790 120.400 0.019 0.000 2.258 26 K HA 0.575 4.895 4.320 0.000 0.000 0.264 26 K C -0.513 176.111 176.600 0.041 0.000 1.007 26 K CA 0.053 56.357 56.287 0.028 0.000 0.941 26 K CB 1.379 33.896 32.500 0.028 0.000 0.966 26 K HN 0.181 nan 8.250 nan 0.000 0.480 27 I N 2.103 122.699 120.570 0.043 0.000 2.531 27 I HA 0.112 4.282 4.170 0.000 0.000 0.283 27 I C -1.146 174.997 176.117 0.042 0.000 1.083 27 I CA -0.692 60.636 61.300 0.046 0.000 1.071 27 I CB 1.951 39.971 38.000 0.034 0.000 1.210 27 I HN 0.146 nan 8.210 nan 0.000 0.450 28 V N 7.334 127.292 119.914 0.073 0.000 2.284 28 V HA 0.419 4.539 4.120 0.000 0.000 0.274 28 V C 0.146 176.215 176.094 -0.042 0.000 1.023 28 V CA -0.334 62.003 62.300 0.061 0.000 0.808 28 V CB 1.297 33.230 31.823 0.184 0.000 1.035 28 V HN 0.476 nan 8.190 nan 0.000 0.445 29 I N 4.241 124.718 120.570 -0.156 0.000 2.312 29 I HA 0.315 4.485 4.170 0.000 0.000 0.291 29 I C 0.930 176.790 176.117 -0.427 0.000 1.031 29 I CA -0.004 61.114 61.300 -0.304 0.000 1.293 29 I CB 0.178 37.969 38.000 -0.349 0.000 1.403 29 I HN 0.731 nan 8.210 nan 0.000 0.484 30 N N 5.589 124.047 118.700 -0.404 0.000 2.756 30 N HA -0.247 4.493 4.740 0.000 0.000 0.248 30 N C 0.732 176.126 175.510 -0.194 0.000 1.062 30 N CA 0.672 53.518 53.050 -0.339 0.000 0.696 30 N CB -0.513 37.696 38.487 -0.462 0.000 0.946 30 N HN 0.820 nan 8.380 nan 0.000 0.548 31 Q N -2.524 117.238 119.800 -0.064 0.000 2.305 31 Q HA -0.314 4.026 4.340 0.000 0.000 0.203 31 Q C -0.508 175.495 176.000 0.006 0.000 0.663 31 Q CA 1.689 57.541 55.803 0.081 0.000 1.389 31 Q CB -0.214 28.564 28.738 0.067 0.000 1.566 31 Q HN 0.582 nan 8.270 nan 0.000 0.755 32 R N -0.046 120.401 120.500 -0.089 0.000 2.705 32 R HA 0.586 4.926 4.340 0.000 0.000 0.246 32 R C -0.181 176.078 176.300 -0.068 0.000 1.142 32 R CA -0.005 56.046 56.100 -0.082 0.000 1.114 32 R CB 1.263 31.486 30.300 -0.129 0.000 1.256 32 R HN 0.063 nan 8.270 nan 0.000 0.536 33 S N 0.324 116.004 115.700 -0.034 0.000 2.601 33 S HA 0.039 4.509 4.470 0.000 0.000 0.271 33 S C 1.207 175.795 174.600 -0.020 0.000 1.305 33 S CA -0.644 57.549 58.200 -0.012 0.000 1.022 33 S CB 0.749 63.955 63.200 0.010 0.000 0.940 33 S HN 0.521 nan 8.310 nan 0.000 0.525 34 L N 4.098 125.322 121.223 0.000 0.000 1.997 34 L HA -0.093 4.247 4.340 0.000 0.000 0.216 34 L C 1.904 178.810 176.870 0.059 0.000 1.074 34 L CA 2.244 57.099 54.840 0.024 0.000 0.763 34 L CB -1.099 40.992 42.059 0.053 0.000 0.890 34 L HN 0.801 nan 8.230 nan 0.000 0.434 35 E N -1.028 119.209 120.200 0.062 0.000 2.358 35 E HA -0.116 4.234 4.350 0.000 0.000 0.195 35 E C 1.934 178.573 176.600 0.065 0.000 1.010 35 E CA 0.376 56.822 56.400 0.077 0.000 0.856 35 E CB -0.171 29.565 29.700 0.060 0.000 0.795 35 E HN 0.470 nan 8.360 nan 0.000 0.504 36 Q N -1.290 118.539 119.800 0.049 0.000 2.466 36 Q HA 0.022 4.362 4.340 0.000 0.000 0.210 36 Q C 0.252 176.317 176.000 0.108 0.000 0.961 36 Q CA 0.598 56.434 55.803 0.055 0.000 0.953 36 Q CB 0.100 28.858 28.738 0.033 0.000 1.011 36 Q HN 0.334 nan 8.270 nan 0.000 0.516 37 Y N -2.592 117.611 120.300 -0.162 0.000 2.912 37 Y HA 0.252 4.802 4.550 0.000 0.000 0.250 37 Y C 0.186 175.937 175.900 -0.249 0.000 1.073 37 Y CA -0.138 57.758 58.100 -0.339 0.000 1.275 37 Y CB 0.796 38.864 38.460 -0.654 0.000 1.470 37 Y HN 0.026 nan 8.280 nan 0.000 0.447 38 F N 0.585 120.603 119.950 0.112 0.000 2.805 38 F HA 0.418 4.945 4.527 0.000 0.000 0.317 38 F C 1.075 176.889 175.800 0.024 0.000 1.146 38 F CA -0.550 57.466 58.000 0.026 0.000 1.265 38 F CB 0.423 39.450 39.000 0.046 0.000 0.992 38 F HN 0.020 nan 8.300 nan 0.000 0.511 39 G N 0.423 109.324 108.800 0.169 0.000 2.343 39 G HA2 0.235 4.195 3.960 0.000 0.000 0.254 39 G HA3 0.235 4.195 3.960 0.000 0.000 0.254 39 G C 0.668 175.617 174.900 0.080 0.000 1.277 39 G CA -0.097 45.067 45.100 0.107 0.000 0.909 39 G HN 0.581 nan 8.290 nan 0.000 0.502 40 R N 0.296 120.835 120.500 0.064 0.000 3.875 40 R HA -0.159 4.181 4.340 0.000 0.000 0.321 40 R C -0.080 176.242 176.300 0.037 0.000 1.196 40 R CA 1.523 57.648 56.100 0.042 0.000 0.868 40 R CB -1.248 29.072 30.300 0.033 0.000 1.333 40 R HN 0.782 nan 8.270 nan 0.000 0.522 41 E N -1.573 118.657 120.200 0.049 0.000 2.256 41 E HA 0.117 4.467 4.350 0.000 0.000 0.267 41 E C 0.293 176.890 176.600 -0.006 0.000 0.892 41 E CA -0.349 56.065 56.400 0.024 0.000 0.775 41 E CB 1.702 31.428 29.700 0.044 0.000 1.207 41 E HN 0.031 nan 8.360 nan 0.000 0.420 42 T N 0.803 115.335 114.554 -0.036 0.000 3.219 42 T HA -0.061 4.289 4.350 0.000 0.000 0.264 42 T C 1.085 175.722 174.700 -0.106 0.000 1.178 42 T CA 1.282 63.350 62.100 -0.054 0.000 1.057 42 T CB -0.282 68.554 68.868 -0.053 0.000 0.919 42 T HN 0.511 nan 8.240 nan 0.000 0.545 43 A N 2.037 124.761 122.820 -0.159 0.000 1.887 43 A HA 0.130 4.450 4.320 0.000 0.000 0.212 43 A C 2.146 179.610 177.584 -0.201 0.000 1.198 43 A CA 0.651 52.473 52.037 -0.357 0.000 0.628 43 A CB -0.335 18.155 19.000 -0.850 0.000 0.847 43 A HN 0.687 nan 8.150 nan 0.000 0.449 44 R N 0.024 120.535 120.500 0.018 0.000 2.395 44 R HA -0.039 4.301 4.340 0.000 0.000 0.202 44 R C 0.940 177.270 176.300 0.049 0.000 1.088 44 R CA 1.063 57.241 56.100 0.130 0.000 1.090 44 R CB -0.420 29.988 30.300 0.179 0.000 0.876 44 R HN 0.438 nan 8.270 nan 0.000 0.477 45 M N 0.602 120.199 119.600 -0.005 0.000 2.398 45 M HA -0.005 4.475 4.480 0.000 0.000 0.261 45 M C 2.430 178.714 176.300 -0.026 0.000 1.125 45 M CA 1.000 56.294 55.300 -0.010 0.000 1.183 45 M CB -1.356 31.235 32.600 -0.016 0.000 1.322 45 M HN 0.146 nan 8.290 nan 0.000 0.467 46 V N 0.792 120.675 119.914 -0.052 0.000 2.332 46 V HA -0.149 3.971 4.120 0.000 0.000 0.248 46 V C 2.603 178.647 176.094 -0.084 0.000 1.055 46 V CA 1.990 64.247 62.300 -0.072 0.000 1.038 46 V CB -2.088 29.684 31.823 -0.085 0.000 0.651 46 V HN 0.323 nan 8.190 nan 0.000 0.450 47 V N 0.082 119.974 119.914 -0.037 0.000 2.546 47 V HA -0.236 3.884 4.120 0.000 0.000 0.254 47 V C 2.553 178.622 176.094 -0.042 0.000 1.076 47 V CA 2.476 64.771 62.300 -0.009 0.000 1.087 47 V CB -1.295 30.581 31.823 0.089 0.000 0.674 47 V HN 0.590 nan 8.190 nan 0.000 0.470 48 R N -0.705 119.773 120.500 -0.038 0.000 2.308 48 R HA 0.192 4.532 4.340 0.000 0.000 0.202 48 R C 2.301 178.558 176.300 -0.070 0.000 0.898 48 R CA 0.304 56.381 56.100 -0.040 0.000 1.046 48 R CB -0.279 30.016 30.300 -0.007 0.000 1.026 48 R HN 0.550 nan 8.270 nan 0.000 0.512 49 Q N 1.338 121.076 119.800 -0.103 0.000 2.047 49 Q HA -0.191 4.149 4.340 0.000 0.000 0.211 49 Q C -0.714 175.180 176.000 -0.176 0.000 1.005 49 Q CA 2.283 58.016 55.803 -0.116 0.000 0.866 49 Q CB -0.820 27.816 28.738 -0.170 0.000 0.938 49 Q HN 0.282 nan 8.270 nan 0.000 0.414 50 P HA -0.166 nan 4.420 nan 0.000 0.216 50 P C 1.306 178.559 177.300 -0.078 0.000 1.153 50 P CA 1.362 64.269 63.100 -0.323 0.000 0.848 50 P CB -0.131 31.315 31.700 -0.423 0.000 0.787 51 L N 0.136 121.311 121.223 -0.080 0.000 1.976 51 L HA -0.117 4.223 4.340 0.000 0.000 0.209 51 L C 2.678 179.548 176.870 -0.000 0.000 1.071 51 L CA 1.579 56.400 54.840 -0.032 0.000 0.746 51 L CB -1.624 40.415 42.059 -0.034 0.000 0.890 51 L HN -0.095 nan 8.230 nan 0.000 0.432 52 E N 0.452 120.653 120.200 0.001 0.000 2.273 52 E HA -0.218 4.132 4.350 0.000 0.000 0.198 52 E C 2.104 178.730 176.600 0.043 0.000 1.002 52 E CA 0.973 57.386 56.400 0.021 0.000 0.828 52 E CB -0.158 29.555 29.700 0.022 0.000 0.747 52 E HN 0.411 nan 8.360 nan 0.000 0.491 53 L N 0.699 121.960 121.223 0.064 0.000 2.375 53 L HA -0.012 4.328 4.340 0.000 0.000 0.215 53 L C 1.302 178.218 176.870 0.077 0.000 1.108 53 L CA 1.003 55.903 54.840 0.100 0.000 0.830 53 L CB 0.326 42.506 42.059 0.201 0.000 0.959 53 L HN -0.060 nan 8.230 nan 0.000 0.457 54 V N -2.288 117.661 119.914 0.060 0.000 2.771 54 V HA 0.426 4.546 4.120 0.000 0.000 0.355 54 V C -0.991 175.127 176.094 0.040 0.000 1.289 54 V CA -1.157 61.175 62.300 0.054 0.000 1.231 54 V CB -0.091 31.770 31.823 0.064 0.000 1.396 54 V HN 0.322 nan 8.190 nan 0.000 0.628 55 D N 0.487 120.906 120.400 0.032 0.000 10.781 55 D HA -0.078 4.562 4.640 0.000 0.000 0.338 55 D C -0.696 175.611 176.300 0.011 0.000 3.118 55 D CA 1.014 55.028 54.000 0.023 0.000 2.702 55 D CB -0.015 40.802 40.800 0.028 0.000 1.194 55 D HN 0.537 nan 8.370 nan 0.000 0.935 56 M N 0.445 120.050 119.600 0.008 0.000 3.604 56 M HA 0.424 4.904 4.480 0.000 0.000 0.301 56 M C 0.345 176.647 176.300 0.004 0.000 1.414 56 M CA -0.097 55.203 55.300 -0.000 0.000 0.860 56 M CB 1.001 33.599 32.600 -0.003 0.000 1.797 56 M HN 0.651 nan 8.290 nan 0.000 0.489 57 V N -0.339 119.577 119.914 0.003 0.000 0.429 57 V HA -0.302 3.818 4.120 0.000 0.000 0.092 57 V C 0.786 176.883 176.094 0.005 0.000 2.611 57 V CA 2.373 64.677 62.300 0.007 0.000 3.746 57 V CB -1.785 30.044 31.823 0.010 0.000 1.016 57 V HN 0.939 nan 8.190 nan 0.000 1.067 58 E N -0.882 119.321 120.200 0.005 0.000 2.734 58 E HA 0.258 4.608 4.350 0.000 0.000 0.211 58 E C 1.115 177.717 176.600 0.003 0.000 0.991 58 E CA -0.144 56.260 56.400 0.005 0.000 1.065 58 E CB 1.097 30.802 29.700 0.009 0.000 1.047 58 E HN 0.642 nan 8.360 nan 0.000 0.470 59 K N 0.665 121.062 120.400 -0.006 0.000 2.313 59 K HA 0.292 4.612 4.320 0.000 0.000 0.215 59 K C 0.889 177.464 176.600 -0.041 0.000 1.109 59 K CA 0.732 57.007 56.287 -0.019 0.000 0.895 59 K CB 0.647 33.133 32.500 -0.023 0.000 1.234 59 K HN 0.196 nan 8.250 nan 0.000 0.463 60 L N -1.028 120.171 121.223 -0.041 0.000 3.119 60 L HA 0.435 4.775 4.340 0.000 0.000 0.283 60 L C -2.440 174.421 176.870 -0.015 0.000 1.028 60 L CA -1.281 53.535 54.840 -0.041 0.000 0.975 60 L CB 1.440 43.445 42.059 -0.090 0.000 1.543 60 L HN -0.047 nan 8.230 nan 0.000 0.390 61 D N 0.918 121.321 120.400 0.004 0.000 2.738 61 D HA 0.727 5.367 4.640 0.000 0.000 0.237 61 D C -0.964 175.377 176.300 0.069 0.000 1.123 61 D CA -0.466 53.553 54.000 0.031 0.000 0.856 61 D CB 2.096 42.913 40.800 0.030 0.000 1.552 61 D HN 0.603 nan 8.370 nan 0.000 0.480 62 L N 0.071 121.352 121.223 0.097 0.000 2.303 62 L HA 0.520 4.860 4.340 0.000 0.000 0.266 62 L C -0.870 176.155 176.870 0.258 0.000 1.011 62 L CA -1.132 53.810 54.840 0.171 0.000 0.818 62 L CB 0.270 42.400 42.059 0.118 0.000 1.326 62 L HN 0.555 nan 8.230 nan 0.000 0.435 63 Y N 1.892 122.321 120.300 0.215 0.000 2.575 63 Y HA 0.590 5.140 4.550 0.000 0.000 0.326 63 Y C -0.508 175.527 175.900 0.225 0.000 0.979 63 Y CA -1.264 56.975 58.100 0.232 0.000 1.286 63 Y CB 0.513 39.156 38.460 0.305 0.000 1.093 63 Y HN 0.411 nan 8.280 nan 0.000 0.501 64 I N 4.604 125.083 120.570 -0.152 0.000 2.428 64 I HA 0.336 4.506 4.170 0.000 0.000 0.289 64 I C 0.156 176.009 176.117 -0.440 0.000 1.019 64 I CA 0.167 61.317 61.300 -0.250 0.000 1.351 64 I CB 1.393 39.302 38.000 -0.152 0.000 1.412 64 I HN 0.515 nan 8.210 nan 0.000 0.513 65 T N 5.285 119.634 114.554 -0.342 0.000 3.209 65 T HA 0.379 4.729 4.350 0.000 0.000 0.366 65 T C -0.554 174.048 174.700 -0.163 0.000 1.293 65 T CA -0.356 61.567 62.100 -0.296 0.000 1.417 65 T CB 0.650 69.367 68.868 -0.253 0.000 1.013 65 T HN 0.376 nan 8.240 nan 0.000 0.572 66 V N 3.303 123.129 119.914 -0.147 0.000 2.850 66 V HA 0.980 5.100 4.120 0.000 0.000 0.315 66 V C -1.478 174.603 176.094 -0.021 0.000 1.064 66 V CA -0.546 61.721 62.300 -0.055 0.000 0.979 66 V CB 1.775 33.598 31.823 -0.000 0.000 1.039 66 V HN 0.911 nan 8.190 nan 0.000 0.452 67 K N 2.693 123.108 120.400 0.025 0.000 2.685 67 K HA 0.776 5.096 4.320 0.000 0.000 0.290 67 K C -0.469 176.162 176.600 0.052 0.000 1.018 67 K CA -0.058 56.257 56.287 0.047 0.000 0.860 67 K CB 0.619 33.132 32.500 0.023 0.000 1.498 67 K HN 2.031 nan 8.250 nan 0.000 0.390 68 G N -0.436 108.397 108.800 0.056 0.000 2.850 68 G HA2 0.353 4.313 3.960 0.000 0.000 0.686 68 G HA3 0.353 4.313 3.960 0.000 0.000 0.686 68 G C 0.492 175.423 174.900 0.051 0.000 1.164 68 G CA 0.318 45.446 45.100 0.045 0.000 0.826 68 G HN 2.158 nan 8.290 nan 0.000 0.586 69 G N 0.587 109.412 108.800 0.041 0.000 2.964 69 G HA2 0.581 4.541 3.960 0.000 0.000 0.229 69 G HA3 0.581 4.541 3.960 0.000 0.000 0.229 69 G C 1.258 176.181 174.900 0.039 0.000 1.395 69 G CA 1.218 46.341 45.100 0.037 0.000 1.060 69 G HN 3.032 nan 8.290 nan 0.000 0.568 70 G N -1.854 106.976 108.800 0.050 0.000 2.570 70 G HA2 0.642 4.602 3.960 0.000 0.000 0.310 70 G HA3 0.642 4.602 3.960 0.000 0.000 0.310 70 G C 0.533 175.473 174.900 0.067 0.000 1.266 70 G CA 0.417 45.543 45.100 0.043 0.000 0.825 70 G HN 0.957 nan 8.290 nan 0.000 0.483 71 I N 1.219 121.811 120.570 0.035 0.000 2.054 71 I HA -0.096 4.074 4.170 0.000 0.000 0.231 71 I C 3.265 179.335 176.117 -0.079 0.000 1.052 71 I CA 2.635 63.957 61.300 0.036 0.000 1.320 71 I CB -0.692 37.293 38.000 -0.024 0.000 1.063 71 I HN 0.606 nan 8.210 nan 0.000 0.393 72 S N 0.624 116.254 115.700 -0.117 0.000 2.392 72 S HA -0.192 4.278 4.470 0.000 0.000 0.232 72 S C 2.231 176.775 174.600 -0.092 0.000 1.041 72 S CA 1.440 59.552 58.200 -0.147 0.000 1.026 72 S CB -1.627 61.514 63.200 -0.099 0.000 0.845 72 S HN 0.506 nan 8.310 nan 0.000 0.465 73 G N 0.841 109.622 108.800 -0.030 0.000 2.433 73 G HA2 -0.184 3.776 3.960 0.000 0.000 0.216 73 G HA3 -0.184 3.776 3.960 0.000 0.000 0.216 73 G C 1.450 176.378 174.900 0.047 0.000 1.186 73 G CA 0.958 46.059 45.100 0.003 0.000 0.779 73 G HN 0.535 nan 8.290 nan 0.000 0.543 74 Q N 0.517 120.391 119.800 0.125 0.000 1.998 74 Q HA -0.108 4.232 4.340 0.000 0.000 0.209 74 Q C 2.905 179.063 176.000 0.263 0.000 1.002 74 Q CA 2.449 58.413 55.803 0.270 0.000 0.858 74 Q CB -0.749 28.320 28.738 0.553 0.000 0.932 74 Q HN 0.419 nan 8.270 nan 0.000 0.416 75 A N -0.254 122.651 122.820 0.143 0.000 1.849 75 A HA -0.189 4.131 4.320 0.000 0.000 0.217 75 A C 2.301 179.876 177.584 -0.016 0.000 1.202 75 A CA 2.157 54.171 52.037 -0.039 0.000 0.629 75 A CB -1.715 16.911 19.000 -0.624 0.000 0.834 75 A HN 0.571 nan 8.150 nan 0.000 0.447 76 G N -0.664 108.098 108.800 -0.064 0.000 2.529 76 G HA2 -0.108 3.852 3.960 0.000 0.000 0.219 76 G HA3 -0.108 3.852 3.960 0.000 0.000 0.219 76 G C 1.810 176.708 174.900 -0.004 0.000 1.177 76 G CA 2.120 47.194 45.100 -0.043 0.000 0.773 76 G HN 0.990 nan 8.290 nan 0.000 0.573 77 A N 0.848 123.679 122.820 0.019 0.000 1.892 77 A HA -0.073 4.247 4.320 0.000 0.000 0.218 77 A C 2.441 180.061 177.584 0.060 0.000 1.188 77 A CA 1.667 53.731 52.037 0.045 0.000 0.631 77 A CB -0.465 18.565 19.000 0.049 0.000 0.822 77 A HN 0.420 nan 8.150 nan 0.000 0.447 78 I N -1.022 119.581 120.570 0.053 0.000 2.151 78 I HA -0.307 3.863 4.170 0.000 0.000 0.243 78 I C 2.709 178.818 176.117 -0.014 0.000 1.080 78 I CA 1.861 63.175 61.300 0.023 0.000 1.339 78 I CB -0.396 37.649 38.000 0.076 0.000 1.039 78 I HN 0.349 nan 8.210 nan 0.000 0.409 79 R N -0.067 120.424 120.500 -0.016 0.000 2.117 79 R HA -0.267 4.073 4.340 0.000 0.000 0.243 79 R C 2.429 178.695 176.300 -0.056 0.000 1.143 79 R CA 1.899 57.950 56.100 -0.082 0.000 0.968 79 R CB -0.375 29.852 30.300 -0.121 0.000 0.863 79 R HN 0.418 nan 8.270 nan 0.000 0.444 80 H N -0.713 118.295 119.070 -0.103 0.000 2.270 80 H HA -0.018 4.538 4.556 0.000 0.000 0.299 80 H C 1.867 177.131 175.328 -0.108 0.000 1.077 80 H CA 2.117 58.117 56.048 -0.080 0.000 1.294 80 H CB -0.726 29.006 29.762 -0.050 0.000 1.371 80 H HN 0.331 nan 8.280 nan 0.000 0.491 81 G N 0.445 109.163 108.800 -0.137 0.000 2.442 81 G HA2 -0.231 3.729 3.960 0.000 0.000 0.219 81 G HA3 -0.231 3.729 3.960 0.000 0.000 0.219 81 G C 1.872 176.615 174.900 -0.261 0.000 1.141 81 G CA 1.119 46.050 45.100 -0.281 0.000 0.763 81 G HN 0.453 nan 8.290 nan 0.000 0.554 82 I N 0.354 120.817 120.570 -0.179 0.000 2.076 82 I HA -0.207 3.963 4.170 0.000 0.000 0.237 82 I C 3.008 179.038 176.117 -0.145 0.000 1.059 82 I CA 1.801 63.013 61.300 -0.148 0.000 1.317 82 I CB -0.681 37.243 38.000 -0.126 0.000 1.037 82 I HN 0.237 nan 8.210 nan 0.000 0.398 83 T N 0.759 115.223 114.554 -0.150 0.000 2.849 83 T HA -0.166 4.184 4.350 0.000 0.000 0.270 83 T C 2.061 176.700 174.700 -0.102 0.000 1.066 83 T CA 1.310 63.351 62.100 -0.098 0.000 1.130 83 T CB -0.103 68.738 68.868 -0.046 0.000 0.864 83 T HN 0.188 nan 8.240 nan 0.000 0.481 84 R N 0.604 120.989 120.500 -0.192 0.000 2.064 84 R HA 0.068 4.408 4.340 0.000 0.000 0.228 84 R C 2.860 179.078 176.300 -0.138 0.000 1.144 84 R CA 1.471 57.445 56.100 -0.210 0.000 0.932 84 R CB -1.217 28.881 30.300 -0.337 0.000 0.833 84 R HN 0.486 nan 8.270 nan 0.000 0.429 85 A N 1.307 124.034 122.820 -0.155 0.000 2.024 85 A HA -0.150 4.170 4.320 0.000 0.000 0.220 85 A C 2.118 179.658 177.584 -0.072 0.000 1.164 85 A CA 1.153 53.145 52.037 -0.074 0.000 0.643 85 A CB -0.452 18.515 19.000 -0.055 0.000 0.806 85 A HN 0.127 nan 8.150 nan 0.000 0.451 86 L N -0.822 120.352 121.223 -0.080 0.000 2.261 86 L HA -0.178 4.162 4.340 0.000 0.000 0.216 86 L C 2.522 179.369 176.870 -0.038 0.000 1.114 86 L CA 1.855 56.663 54.840 -0.054 0.000 0.777 86 L CB -0.649 41.395 42.059 -0.024 0.000 0.910 86 L HN 0.580 nan 8.230 nan 0.000 0.440 87 M N -0.910 118.665 119.600 -0.041 0.000 2.200 87 M HA -0.172 4.308 4.480 0.000 0.000 0.265 87 M C 1.919 178.199 176.300 -0.032 0.000 1.066 87 M CA 1.518 56.801 55.300 -0.029 0.000 1.127 87 M CB -0.157 32.432 32.600 -0.018 0.000 1.379 87 M HN 0.325 nan 8.290 nan 0.000 0.420 88 E N -0.618 119.572 120.200 -0.017 0.000 2.077 88 E HA -0.254 4.096 4.350 0.000 0.000 0.193 88 E C 1.792 178.363 176.600 -0.049 0.000 0.989 88 E CA 1.704 58.143 56.400 0.064 0.000 0.800 88 E CB -0.497 29.363 29.700 0.268 0.000 0.746 88 E HN 0.636 nan 8.360 nan 0.000 0.452 89 Y N 1.041 120.995 120.300 -0.578 0.000 2.263 89 Y HA -0.036 4.514 4.550 0.000 0.000 0.292 89 Y C 0.091 175.852 175.900 -0.231 0.000 1.130 89 Y CA 1.107 58.788 58.100 -0.698 0.000 1.179 89 Y CB 0.666 38.580 38.460 -0.911 0.000 0.998 89 Y HN -0.191 nan 8.280 nan 0.000 0.532 90 D N -0.293 119.938 120.400 -0.282 0.000 2.470 90 D HA 0.117 4.757 4.640 0.000 0.000 0.233 90 D C 0.069 176.301 176.300 -0.113 0.000 1.372 90 D CA -0.199 53.637 54.000 -0.272 0.000 0.994 90 D CB 0.878 41.488 40.800 -0.317 0.000 1.377 90 D HN 0.152 nan 8.370 nan 0.000 0.586 91 E N 1.097 121.246 120.200 -0.085 0.000 2.418 91 E HA -0.040 4.310 4.350 0.000 0.000 0.197 91 E C 0.997 177.577 176.600 -0.034 0.000 1.026 91 E CA 0.392 56.767 56.400 -0.042 0.000 0.862 91 E CB 0.494 30.178 29.700 -0.028 0.000 0.799 91 E HN 0.320 nan 8.360 nan 0.000 0.518 92 S N 0.729 116.401 115.700 -0.047 0.000 2.387 92 S HA -0.130 4.340 4.470 0.000 0.000 0.226 92 S C 1.870 176.460 174.600 -0.017 0.000 1.026 92 S CA 0.684 58.865 58.200 -0.032 0.000 0.972 92 S CB -0.067 63.108 63.200 -0.040 0.000 0.814 92 S HN 0.230 nan 8.310 nan 0.000 0.477 93 L N 0.386 121.601 121.223 -0.014 0.000 2.456 93 L HA 0.186 4.526 4.340 0.000 0.000 0.224 93 L C 1.936 178.821 176.870 0.025 0.000 1.148 93 L CA 1.082 55.929 54.840 0.012 0.000 0.825 93 L CB -0.719 41.357 42.059 0.029 0.000 0.937 93 L HN -0.041 nan 8.230 nan 0.000 0.450 94 R N 0.400 120.909 120.500 0.014 0.000 2.091 94 R HA -0.134 4.206 4.340 0.000 0.000 0.238 94 R C 2.525 178.835 176.300 0.017 0.000 1.136 94 R CA 1.471 57.584 56.100 0.023 0.000 0.959 94 R CB -1.042 29.264 30.300 0.010 0.000 0.856 94 R HN 0.607 nan 8.270 nan 0.000 0.437 95 S N 0.822 116.524 115.700 0.002 0.000 2.420 95 S HA -0.136 4.334 4.470 0.000 0.000 0.237 95 S C 1.384 175.972 174.600 -0.019 0.000 1.023 95 S CA 1.280 59.475 58.200 -0.009 0.000 0.991 95 S CB 0.086 63.280 63.200 -0.011 0.000 0.792 95 S HN 0.264 nan 8.310 nan 0.000 0.488 96 E N 0.661 120.857 120.200 -0.008 0.000 2.276 96 E HA 0.162 4.512 4.350 0.000 0.000 0.193 96 E C 2.067 178.645 176.600 -0.037 0.000 0.983 96 E CA 0.238 56.626 56.400 -0.020 0.000 0.861 96 E CB -0.392 29.313 29.700 0.007 0.000 0.817 96 E HN 0.499 nan 8.360 nan 0.000 0.485 97 L N 0.670 121.915 121.223 0.037 0.000 2.044 97 L HA -0.034 4.306 4.340 0.000 0.000 0.205 97 L C 2.834 179.651 176.870 -0.087 0.000 1.075 97 L CA 1.186 56.118 54.840 0.154 0.000 0.747 97 L CB -0.378 41.843 42.059 0.270 0.000 0.903 97 L HN 0.053 nan 8.230 nan 0.000 0.435 98 R N 1.144 121.624 120.500 -0.033 0.000 2.081 98 R HA -0.218 4.122 4.340 0.000 0.000 0.235 98 R C 2.334 178.540 176.300 -0.157 0.000 1.131 98 R CA 1.663 57.726 56.100 -0.061 0.000 0.960 98 R CB -0.206 30.087 30.300 -0.013 0.000 0.856 98 R HN 0.187 nan 8.270 nan 0.000 0.436 99 K N -0.008 120.302 120.400 -0.151 0.000 2.218 99 K HA -0.148 4.172 4.320 0.000 0.000 0.205 99 K C 1.149 177.603 176.600 -0.243 0.000 1.046 99 K CA 1.669 57.864 56.287 -0.154 0.000 0.933 99 K CB -0.096 32.336 32.500 -0.114 0.000 0.728 99 K HN 0.331 nan 8.250 nan 0.000 0.454 100 A N 0.108 122.653 122.820 -0.457 0.000 2.387 100 A HA 0.314 4.634 4.320 0.000 0.000 0.234 100 A C 0.677 177.852 177.584 -0.683 0.000 1.253 100 A CA 0.409 52.061 52.037 -0.642 0.000 0.894 100 A CB 0.228 18.636 19.000 -0.987 0.000 0.963 100 A HN 0.431 nan 8.150 nan 0.000 0.508 101 G N -0.930 107.605 108.800 -0.441 0.000 2.470 101 G HA2 -0.245 3.715 3.960 0.000 0.000 0.286 101 G HA3 -0.245 3.715 3.960 0.000 0.000 0.286 101 G C 0.172 175.111 174.900 0.066 0.000 1.115 101 G CA 0.345 45.346 45.100 -0.165 0.000 1.122 101 G HN 0.469 nan 8.290 nan 0.000 0.522 102 F N -0.931 119.039 119.950 0.034 0.000 2.495 102 F HA 0.067 4.594 4.527 0.000 0.000 0.272 102 F C 2.564 178.446 175.800 0.136 0.000 0.919 102 F CA 0.346 58.386 58.000 0.066 0.000 1.178 102 F CB -0.189 38.836 39.000 0.041 0.000 1.030 102 F HN 0.336 nan 8.300 nan 0.000 0.777 103 V N -0.199 119.891 119.914 0.293 0.000 2.469 103 V HA -0.131 3.989 4.120 0.000 0.000 0.251 103 V C 1.173 177.441 176.094 0.291 0.000 1.064 103 V CA 1.316 63.749 62.300 0.222 0.000 1.066 103 V CB -1.912 29.979 31.823 0.113 0.000 0.667 103 V HN 0.381 nan 8.190 nan 0.000 0.461 104 T N 0.483 115.146 114.554 0.182 0.000 2.940 104 T HA 0.229 4.579 4.350 0.000 0.000 0.309 104 T C 0.125 174.830 174.700 0.008 0.000 1.056 104 T CA -0.477 61.681 62.100 0.097 0.000 1.137 104 T CB 0.838 69.729 68.868 0.037 0.000 0.976 104 T HN 0.523 nan 8.240 nan 0.000 0.547 105 R N 1.983 122.449 120.500 -0.057 0.000 2.295 105 R HA 0.206 4.546 4.340 0.000 0.000 0.324 105 R C -0.903 175.306 176.300 -0.152 0.000 0.968 105 R CA -0.735 55.216 56.100 -0.248 0.000 0.837 105 R CB 0.836 31.085 30.300 -0.085 0.000 1.133 105 R HN 0.731 nan 8.270 nan 0.000 0.450 106 D N 3.555 123.846 120.400 -0.183 0.000 2.429 106 D HA 0.050 4.690 4.640 0.000 0.000 0.253 106 D C 0.968 177.225 176.300 -0.071 0.000 1.294 106 D CA 0.245 54.185 54.000 -0.100 0.000 1.063 106 D CB 0.713 41.457 40.800 -0.093 0.000 1.096 106 D HN 0.572 nan 8.370 nan 0.000 0.516 107 A N 4.856 127.647 122.820 -0.048 0.000 2.019 107 A HA -0.152 4.168 4.320 0.000 0.000 0.219 107 A C 1.086 178.655 177.584 -0.025 0.000 1.164 107 A CA 0.506 52.526 52.037 -0.030 0.000 0.644 107 A CB -0.129 18.860 19.000 -0.018 0.000 0.805 107 A HN 0.485 nan 8.150 nan 0.000 0.449 108 R N 0.497 120.981 120.500 -0.027 0.000 2.481 108 R HA 0.059 4.399 4.340 0.000 0.000 0.291 108 R C -0.235 176.053 176.300 -0.020 0.000 0.934 108 R CA 0.607 56.694 56.100 -0.022 0.000 1.116 108 R CB -0.058 30.227 30.300 -0.024 0.000 0.895 108 R HN 0.431 nan 8.270 nan 0.000 0.410 109 Q N 1.636 121.427 119.800 -0.014 0.000 2.472 109 Q HA 0.177 4.517 4.340 0.000 0.000 0.281 109 Q C -0.924 175.071 176.000 -0.008 0.000 0.997 109 Q CA -0.807 54.990 55.803 -0.011 0.000 0.828 109 Q CB 2.549 31.282 28.738 -0.008 0.000 1.443 109 Q HN 0.382 nan 8.270 nan 0.000 0.390 110 V N 2.176 122.086 119.914 -0.006 0.000 2.872 110 V HA -0.130 3.990 4.120 0.000 0.000 0.302 110 V C 0.518 176.610 176.094 -0.003 0.000 1.166 110 V CA 1.050 63.348 62.300 -0.005 0.000 1.298 110 V CB 0.237 32.058 31.823 -0.003 0.000 0.894 110 V HN 0.615 nan 8.190 nan 0.000 0.509 111 E N 3.424 123.622 120.200 -0.003 0.000 2.197 111 E HA 0.338 4.688 4.350 0.000 0.000 0.281 111 E C 0.075 176.674 176.600 -0.001 0.000 0.995 111 E CA -0.779 55.620 56.400 -0.002 0.000 0.808 111 E CB 0.934 30.633 29.700 -0.003 0.000 1.093 111 E HN 0.682 nan 8.360 nan 0.000 0.394 112 R N 2.541 123.041 120.500 -0.001 0.000 2.638 112 R HA -0.008 4.332 4.340 0.000 0.000 0.268 112 R C 0.053 176.353 176.300 0.000 0.000 1.006 112 R CA -0.026 56.075 56.100 0.000 0.000 1.088 112 R CB 0.465 30.765 30.300 0.001 0.000 0.950 112 R HN 0.220 nan 8.270 nan 0.000 0.419 113 K N 3.417 123.817 120.400 0.001 0.000 2.363 113 K HA 0.027 4.347 4.320 0.000 0.000 0.289 113 K C -0.679 175.921 176.600 0.001 0.000 1.063 113 K CA -0.103 56.185 56.287 0.001 0.000 0.967 113 K CB 0.526 33.027 32.500 0.002 0.000 0.987 113 K HN 0.520 nan 8.250 nan 0.000 0.473 114 K N 2.264 122.664 120.400 0.000 0.000 2.237 114 K HA 0.085 4.405 4.320 0.000 0.000 0.270 114 K C -0.112 176.488 176.600 0.000 0.000 1.015 114 K CA -0.602 55.685 56.287 -0.000 0.000 0.949 114 K CB 1.482 33.981 32.500 -0.002 0.000 0.976 114 K HN 0.347 nan 8.250 nan 0.000 0.472 115 V N 2.067 121.980 119.914 -0.000 0.000 2.715 115 V HA 0.329 4.449 4.120 0.000 0.000 0.299 115 V C 1.057 177.151 176.094 -0.000 0.000 1.054 115 V CA 1.770 64.070 62.300 0.000 0.000 1.077 115 V CB 0.301 32.124 31.823 0.000 0.000 0.972 115 V HN 1.041 nan 8.190 nan 0.000 0.484 116 G N 4.395 113.196 108.800 0.001 0.000 2.397 116 G HA2 -0.189 3.771 3.960 0.000 0.000 0.211 116 G HA3 -0.189 3.771 3.960 0.000 0.000 0.211 116 G C 0.176 175.078 174.900 0.004 0.000 1.077 116 G CA 0.176 45.276 45.100 0.001 0.000 0.649 116 G HN 0.779 nan 8.290 nan 0.000 0.511 117 L N -0.769 120.456 121.223 0.003 0.000 2.946 117 L HA 0.640 4.980 4.340 0.000 0.000 0.189 117 L C 1.951 178.825 176.870 0.008 0.000 1.249 117 L CA -0.298 54.546 54.840 0.006 0.000 1.098 117 L CB 0.271 42.332 42.059 0.004 0.000 2.064 117 L HN 0.187 nan 8.230 nan 0.000 0.522 118 R N -0.306 120.199 120.500 0.008 0.000 2.544 118 R HA 0.175 4.515 4.340 0.000 0.000 0.303 118 R C 0.084 176.388 176.300 0.006 0.000 0.939 118 R CA 0.230 56.335 56.100 0.008 0.000 1.102 118 R CB 0.825 31.131 30.300 0.011 0.000 1.440 118 R HN 0.516 nan 8.270 nan 0.000 0.532 119 K N -0.165 120.239 120.400 0.005 0.000 3.513 119 K HA 0.136 4.456 4.320 0.000 0.000 0.164 119 K C -0.400 176.202 176.600 0.002 0.000 1.041 119 K CA 0.652 56.941 56.287 0.003 0.000 0.761 119 K CB 0.468 32.970 32.500 0.004 0.000 0.811 119 K HN 0.118 nan 8.250 nan 0.000 0.510 120 A N 0.604 123.425 122.820 0.002 0.000 3.790 120 A HA -0.285 4.035 4.320 0.000 0.000 0.269 120 A C 1.188 178.773 177.584 0.000 0.000 1.009 120 A CA 2.086 54.124 52.037 0.000 0.000 1.029 120 A CB -0.724 18.276 19.000 -0.000 0.000 1.060 120 A HN 0.615 nan 8.150 nan 0.000 0.818 121 R N -2.900 117.601 120.500 0.001 0.000 2.880 121 R HA 0.099 4.439 4.340 0.000 0.000 0.156 121 R C 0.655 176.958 176.300 0.004 0.000 0.884 121 R CA 0.328 56.429 56.100 0.001 0.000 1.623 121 R CB -0.117 30.183 30.300 0.001 0.000 1.687 121 R HN 0.450 nan 8.270 nan 0.000 0.538 122 R N 2.915 123.419 120.500 0.006 0.000 2.458 122 R HA 0.053 4.393 4.340 0.000 0.000 0.303 122 R C -0.424 175.884 176.300 0.014 0.000 1.013 122 R CA 0.601 56.708 56.100 0.010 0.000 1.026 122 R CB 0.239 30.545 30.300 0.010 0.000 0.948 122 R HN -0.074 nan 8.270 nan 0.000 0.417 123 R N 6.628 127.139 120.500 0.020 0.000 2.229 123 R HA 0.284 4.624 4.340 0.000 0.000 0.332 123 R C -2.037 174.288 176.300 0.042 0.000 0.989 123 R CA -1.886 54.230 56.100 0.026 0.000 0.842 123 R CB 1.329 31.642 30.300 0.022 0.000 1.119 123 R HN 0.632 nan 8.270 nan 0.000 0.456 124 P HA -0.065 nan 4.420 nan 0.000 0.262 124 P C -0.470 176.884 177.300 0.090 0.000 1.199 124 P CA -0.086 63.046 63.100 0.052 0.000 0.763 124 P CB 0.533 32.259 31.700 0.043 0.000 0.790 125 Q N 2.855 122.705 119.800 0.084 0.000 2.304 125 Q HA -0.079 4.261 4.340 0.000 0.000 0.315 125 Q C 0.050 176.137 176.000 0.145 0.000 1.075 125 Q CA 0.223 56.096 55.803 0.116 0.000 0.988 125 Q CB -0.066 28.693 28.738 0.036 0.000 1.146 125 Q HN 0.608 nan 8.270 nan 0.000 0.383 126 F N 1.714 121.663 119.950 -0.001 0.000 2.656 126 F HA 0.070 4.597 4.527 0.000 0.000 0.291 126 F C 1.522 177.322 175.800 -0.001 0.000 1.122 126 F CA 0.146 58.145 58.000 -0.001 0.000 1.427 126 F CB -0.028 38.971 39.000 -0.001 0.000 1.125 126 F HN 0.932 nan 8.300 nan 0.000 0.583 127 S N 0.703 115.828 115.700 -0.958 0.000 4.158 127 S HA -0.485 3.985 4.470 0.000 0.000 0.537 127 S C 0.639 174.668 174.600 -0.951 0.000 1.791 127 S CA 1.396 59.099 58.200 -0.827 0.000 4.169 127 S CB -1.946 61.049 63.200 -0.342 0.000 0.780 127 S HN 0.618 nan 8.310 nan 0.000 0.454 128 K N 4.564 124.666 120.400 -0.496 0.000 2.437 128 K HA 0.283 4.603 4.320 0.000 0.000 0.277 128 K C 0.316 176.837 176.600 -0.133 0.000 1.073 128 K CA 0.638 56.780 56.287 -0.243 0.000 1.105 128 K CB 0.195 32.645 32.500 -0.084 0.000 0.881 128 K HN 0.579 nan 8.250 nan 0.000 0.475 129 R N 0.000 120.482 120.500 -0.030 0.000 2.786 129 R HA 0.000 4.340 4.340 0.000 0.000 0.208 129 R CA 0.000 56.222 56.100 0.203 0.000 0.921 129 R CB 0.000 30.449 30.300 0.249 0.000 0.687 129 R HN 0.000 nan 8.270 nan 0.000 0.535