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 2qan_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 0.000 175.354 175.510 -0.260 0.000 1.280 3 N CA 0.000 52.958 53.050 -0.154 0.000 0.885 3 N CB 0.000 38.416 38.487 -0.118 0.000 1.341 4 Q N -0.099 119.520 119.800 -0.303 0.000 2.230 4 Q HA 0.413 4.753 4.340 0.000 0.000 0.248 4 Q C -1.333 174.477 176.000 -0.317 0.000 0.915 4 Q CA -0.567 55.135 55.803 -0.169 0.000 0.900 4 Q CB 0.844 29.520 28.738 -0.102 0.000 1.229 4 Q HN 0.459 nan 8.270 nan 0.000 0.439 5 Y N 1.178 121.579 120.300 0.168 0.000 2.602 5 Y HA 0.475 5.025 4.550 0.000 0.000 0.342 5 Y C -1.150 174.978 175.900 0.380 0.000 1.029 5 Y CA -0.917 57.316 58.100 0.222 0.000 1.080 5 Y CB 1.499 40.047 38.460 0.145 0.000 1.284 5 Y HN 0.618 nan 8.280 nan 0.000 0.485 6 Y N -0.253 120.250 120.300 0.340 0.000 2.492 6 Y HA 0.802 5.352 4.550 0.000 0.000 0.346 6 Y C -0.807 175.111 175.900 0.029 0.000 0.997 6 Y CA -1.075 57.125 58.100 0.168 0.000 1.025 6 Y CB 2.219 40.793 38.460 0.190 0.000 1.263 6 Y HN 0.703 nan 8.280 nan 0.000 0.454 7 G N 2.974 111.115 108.800 -1.099 0.000 2.723 7 G HA2 0.407 4.367 3.960 0.000 0.000 0.295 7 G HA3 0.407 4.367 3.960 0.000 0.000 0.295 7 G C 0.063 174.305 174.900 -1.097 0.000 1.464 7 G CA -0.169 44.402 45.100 -0.880 0.000 1.012 7 G HN 0.895 nan 8.290 nan 0.000 0.522 8 T N 0.713 114.810 114.554 -0.761 0.000 2.645 8 T HA 0.423 4.773 4.350 0.000 0.000 0.233 8 T C 1.436 176.017 174.700 -0.198 0.000 1.158 8 T CA 1.006 62.899 62.100 -0.345 0.000 1.610 8 T CB -0.845 67.988 68.868 -0.058 0.000 1.059 8 T HN 2.375 nan 8.240 nan 0.000 0.395 9 G N 1.965 110.737 108.800 -0.048 0.000 3.153 9 G HA2 0.148 4.108 3.960 0.000 0.000 0.686 9 G HA3 0.148 4.108 3.960 0.000 0.000 0.686 9 G C -0.475 174.506 174.900 0.136 0.000 0.995 9 G CA -0.347 44.847 45.100 0.157 0.000 0.783 9 G HN 1.141 nan 8.290 nan 0.000 0.551 10 R N 0.758 121.350 120.500 0.153 0.000 2.664 10 R HA 0.829 5.169 4.340 0.000 0.000 0.260 10 R C -0.607 175.669 176.300 -0.040 0.000 1.062 10 R CA -1.090 55.033 56.100 0.039 0.000 0.902 10 R CB 1.329 31.655 30.300 0.042 0.000 1.258 10 R HN 1.556 nan 8.270 nan 0.000 0.465 11 R N 0.602 121.082 120.500 -0.034 0.000 2.604 11 R HA 0.392 4.732 4.340 0.000 0.000 0.261 11 R C -1.260 175.023 176.300 -0.027 0.000 1.080 11 R CA -1.240 54.826 56.100 -0.057 0.000 0.917 11 R CB 1.443 31.690 30.300 -0.089 0.000 1.252 11 R HN 0.737 nan 8.270 nan 0.000 0.456 12 K N 2.288 122.672 120.400 -0.026 0.000 3.244 12 K HA -0.237 4.083 4.320 0.000 0.000 0.270 12 K C -0.312 176.286 176.600 -0.004 0.000 1.016 12 K CA 1.081 57.359 56.287 -0.015 0.000 0.754 12 K CB -1.646 30.843 32.500 -0.017 0.000 1.326 12 K HN 1.345 nan 8.250 nan 0.000 0.465 13 S N -2.392 113.307 115.700 -0.001 0.000 3.587 13 S HA -0.238 4.232 4.470 0.000 0.000 0.337 13 S C -0.122 174.487 174.600 0.015 0.000 1.119 13 S CA 1.165 59.370 58.200 0.007 0.000 0.976 13 S CB -1.211 61.994 63.200 0.008 0.000 0.922 13 S HN 0.610 nan 8.310 nan 0.000 0.503 14 S N 0.874 116.584 115.700 0.016 0.000 2.532 14 S HA 0.712 5.182 4.470 0.000 0.000 0.318 14 S C 0.141 174.759 174.600 0.031 0.000 1.083 14 S CA 0.082 58.300 58.200 0.029 0.000 1.131 14 S CB 0.798 64.018 63.200 0.035 0.000 0.973 14 S HN 1.369 nan 8.310 nan 0.000 0.468 15 A N 3.910 126.749 122.820 0.031 0.000 2.320 15 A HA 0.797 5.117 4.320 0.000 0.000 0.287 15 A C 0.294 177.890 177.584 0.020 0.000 1.181 15 A CA -0.341 51.714 52.037 0.029 0.000 0.831 15 A CB 0.339 19.356 19.000 0.029 0.000 1.102 15 A HN 1.061 nan 8.150 nan 0.000 0.513 16 A N 3.290 126.113 122.820 0.006 0.000 2.413 16 A HA 0.858 5.178 4.320 0.000 0.000 0.307 16 A C -0.276 177.261 177.584 -0.077 0.000 1.087 16 A CA -0.847 51.171 52.037 -0.032 0.000 0.750 16 A CB 1.274 20.261 19.000 -0.022 0.000 1.296 16 A HN 0.818 nan 8.150 nan 0.000 0.423 17 R N 1.015 121.434 120.500 -0.135 0.000 2.483 17 R HA 0.559 4.899 4.340 0.000 0.000 0.303 17 R C -1.529 174.547 176.300 -0.374 0.000 0.987 17 R CA -0.541 55.442 56.100 -0.195 0.000 0.881 17 R CB 1.959 32.221 30.300 -0.064 0.000 1.177 17 R HN 0.438 nan 8.270 nan 0.000 0.451 18 V N 2.937 122.537 119.914 -0.524 0.000 2.667 18 V HA 0.541 4.661 4.120 0.000 0.000 0.308 18 V C -0.719 175.123 176.094 -0.420 0.000 1.048 18 V CA -0.716 61.349 62.300 -0.392 0.000 0.928 18 V CB 1.740 33.400 31.823 -0.271 0.000 1.004 18 V HN 0.539 nan 8.190 nan 0.000 0.444 19 F N 3.148 123.155 119.950 0.095 0.000 2.691 19 F HA 0.520 5.047 4.527 0.000 0.000 0.371 19 F C -0.116 175.766 175.800 0.137 0.000 1.159 19 F CA -0.966 57.144 58.000 0.183 0.000 1.174 19 F CB 0.963 40.122 39.000 0.266 0.000 1.419 19 F HN 0.203 nan 8.300 nan 0.000 0.514 20 I N 3.293 124.039 120.570 0.294 0.000 2.664 20 I HA 0.014 4.184 4.170 0.000 0.000 0.284 20 I C 0.167 176.436 176.117 0.253 0.000 1.154 20 I CA 0.370 61.783 61.300 0.190 0.000 1.402 20 I CB 0.038 38.088 38.000 0.085 0.000 1.395 20 I HN 0.384 nan 8.210 nan 0.000 0.545 21 K N 8.854 129.332 120.400 0.130 0.000 2.482 21 K HA 0.529 4.849 4.320 0.000 0.000 0.251 21 K C -2.767 173.835 176.600 0.003 0.000 0.936 21 K CA -1.835 54.505 56.287 0.089 0.000 0.791 21 K CB 2.267 34.808 32.500 0.069 0.000 1.213 21 K HN 0.163 nan 8.250 nan 0.000 0.428 22 P HA 0.190 nan 4.420 nan 0.000 0.271 22 P C -0.576 176.707 177.300 -0.028 0.000 1.216 22 P CA 0.225 63.289 63.100 -0.060 0.000 0.771 22 P CB 0.912 32.584 31.700 -0.047 0.000 0.864 23 G N 3.521 112.304 108.800 -0.029 0.000 2.177 23 G HA2 0.065 4.025 3.960 0.000 0.000 0.202 23 G HA3 0.065 4.025 3.960 0.000 0.000 0.202 23 G C 0.326 175.219 174.900 -0.011 0.000 1.581 23 G CA -0.128 44.963 45.100 -0.015 0.000 0.983 23 G HN 0.706 nan 8.290 nan 0.000 0.689 24 N N 0.635 119.331 118.700 -0.007 0.000 1.405 24 N HA -0.283 4.457 4.740 0.000 0.000 0.142 24 N C 1.217 176.725 175.510 -0.003 0.000 0.378 24 N CA 2.767 55.816 53.050 -0.003 0.000 1.141 24 N CB -0.918 37.569 38.487 -0.000 0.000 1.420 24 N HN 2.313 nan 8.380 nan 0.000 0.427 25 G N 0.384 109.185 108.800 0.001 0.000 5.515 25 G HA2 0.251 4.211 3.960 0.000 0.000 0.198 25 G HA3 0.251 4.211 3.960 0.000 0.000 0.198 25 G C -0.457 174.449 174.900 0.010 0.000 0.858 25 G CA -0.392 44.710 45.100 0.003 0.000 0.634 25 G HN 0.524 nan 8.290 nan 0.000 0.290 26 K N 0.282 120.690 120.400 0.013 0.000 2.219 26 K HA 0.569 4.889 4.320 0.000 0.000 0.258 26 K C -0.382 176.235 176.600 0.029 0.000 1.008 26 K CA 0.120 56.419 56.287 0.020 0.000 0.928 26 K CB 1.267 33.779 32.500 0.020 0.000 0.983 26 K HN 0.186 nan 8.250 nan 0.000 0.484 27 I N 1.858 122.446 120.570 0.030 0.000 2.563 27 I HA 0.101 4.271 4.170 0.000 0.000 0.281 27 I C -1.250 174.878 176.117 0.018 0.000 1.110 27 I CA -0.708 60.608 61.300 0.028 0.000 1.073 27 I CB 1.838 39.849 38.000 0.017 0.000 1.215 27 I HN 0.147 nan 8.210 nan 0.000 0.460 28 V N 6.885 126.825 119.914 0.044 0.000 2.326 28 V HA 0.470 4.590 4.120 0.000 0.000 0.281 28 V C 0.166 176.220 176.094 -0.067 0.000 1.015 28 V CA -0.367 61.949 62.300 0.026 0.000 0.823 28 V CB 1.650 33.551 31.823 0.130 0.000 1.009 28 V HN 0.464 nan 8.190 nan 0.000 0.436 29 I N 3.817 124.263 120.570 -0.206 0.000 2.353 29 I HA 0.348 4.518 4.170 0.000 0.000 0.293 29 I C 0.950 176.772 176.117 -0.492 0.000 0.992 29 I CA -0.357 60.712 61.300 -0.384 0.000 1.268 29 I CB 0.792 38.484 38.000 -0.513 0.000 1.387 29 I HN 0.729 nan 8.210 nan 0.000 0.478 30 N N 5.244 123.663 118.700 -0.469 0.000 2.707 30 N HA -0.261 4.479 4.740 0.000 0.000 0.253 30 N C 0.419 175.795 175.510 -0.222 0.000 0.998 30 N CA 0.676 53.501 53.050 -0.376 0.000 0.751 30 N CB -0.574 37.617 38.487 -0.493 0.000 0.920 30 N HN 0.735 nan 8.380 nan 0.000 0.539 31 Q N -2.145 117.592 119.800 -0.104 0.000 2.481 31 Q HA -0.292 4.048 4.340 0.000 0.000 0.258 31 Q C -0.813 175.176 176.000 -0.018 0.000 0.961 31 Q CA 1.366 57.194 55.803 0.041 0.000 1.121 31 Q CB -0.292 28.478 28.738 0.053 0.000 1.503 31 Q HN 0.549 nan 8.270 nan 0.000 0.544 32 R N -0.479 119.962 120.500 -0.098 0.000 2.888 32 R HA 0.510 4.850 4.340 0.000 0.000 0.264 32 R C -0.667 175.582 176.300 -0.086 0.000 1.045 32 R CA -0.104 55.945 56.100 -0.086 0.000 0.962 32 R CB 1.750 31.985 30.300 -0.109 0.000 1.210 32 R HN 0.125 nan 8.270 nan 0.000 0.479 33 S N 0.718 116.394 115.700 -0.040 0.000 2.572 33 S HA -0.002 4.468 4.470 0.000 0.000 0.279 33 S C 1.310 175.885 174.600 -0.043 0.000 1.341 33 S CA -0.495 57.691 58.200 -0.024 0.000 1.043 33 S CB 0.628 63.830 63.200 0.003 0.000 0.887 33 S HN 0.544 nan 8.310 nan 0.000 0.516 34 L N 4.049 125.254 121.223 -0.030 0.000 2.043 34 L HA -0.056 4.284 4.340 0.000 0.000 0.212 34 L C 1.925 178.811 176.870 0.027 0.000 1.075 34 L CA 2.175 57.002 54.840 -0.023 0.000 0.752 34 L CB -0.927 41.145 42.059 0.022 0.000 0.891 34 L HN 0.789 nan 8.230 nan 0.000 0.432 35 E N -0.840 119.388 120.200 0.046 0.000 2.299 35 E HA -0.105 4.245 4.350 0.000 0.000 0.193 35 E C 1.942 178.583 176.600 0.069 0.000 0.998 35 E CA 0.444 56.888 56.400 0.073 0.000 0.851 35 E CB -0.168 29.566 29.700 0.057 0.000 0.795 35 E HN 0.468 nan 8.360 nan 0.000 0.492 36 Q N -1.266 118.565 119.800 0.052 0.000 2.466 36 Q HA 0.030 4.370 4.340 0.000 0.000 0.210 36 Q C 0.234 176.307 176.000 0.123 0.000 0.961 36 Q CA 0.562 56.403 55.803 0.063 0.000 0.953 36 Q CB 0.097 28.860 28.738 0.042 0.000 1.011 36 Q HN 0.328 nan 8.270 nan 0.000 0.516 37 Y N -2.699 117.520 120.300 -0.135 0.000 2.820 37 Y HA 0.248 4.798 4.550 0.000 0.000 0.261 37 Y C 0.418 176.257 175.900 -0.102 0.000 1.123 37 Y CA -0.015 57.922 58.100 -0.273 0.000 1.217 37 Y CB 0.814 38.904 38.460 -0.617 0.000 1.432 37 Y HN 0.064 nan 8.280 nan 0.000 0.461 38 F N 0.074 120.095 119.950 0.118 0.000 2.724 38 F HA 0.380 4.907 4.527 0.000 0.000 0.310 38 F C 1.263 177.079 175.800 0.027 0.000 1.107 38 F CA -0.420 57.602 58.000 0.035 0.000 1.218 38 F CB 0.487 39.521 39.000 0.056 0.000 1.042 38 F HN 0.008 nan 8.300 nan 0.000 0.540 39 G N 0.757 109.668 108.800 0.186 0.000 2.353 39 G HA2 0.093 4.053 3.960 0.000 0.000 0.239 39 G HA3 0.093 4.053 3.960 0.000 0.000 0.239 39 G C 0.670 175.622 174.900 0.086 0.000 1.295 39 G CA 0.006 45.174 45.100 0.114 0.000 0.884 39 G HN 0.557 nan 8.290 nan 0.000 0.537 40 R N 0.172 120.712 120.500 0.066 0.000 3.758 40 R HA -0.170 4.170 4.340 0.000 0.000 0.299 40 R C -0.122 176.200 176.300 0.037 0.000 1.182 40 R CA 1.649 57.775 56.100 0.043 0.000 0.809 40 R CB -1.367 28.954 30.300 0.034 0.000 1.249 40 R HN 0.797 nan 8.270 nan 0.000 0.497 41 E N -1.795 118.433 120.200 0.047 0.000 2.343 41 E HA 0.108 4.458 4.350 0.000 0.000 0.270 41 E C 0.105 176.701 176.600 -0.008 0.000 0.895 41 E CA -0.360 56.051 56.400 0.019 0.000 0.767 41 E CB 1.710 31.428 29.700 0.030 0.000 1.248 41 E HN 0.056 nan 8.360 nan 0.000 0.440 42 T N 0.506 115.036 114.554 -0.039 0.000 3.320 42 T HA -0.022 4.328 4.350 0.000 0.000 0.262 42 T C 1.002 175.639 174.700 -0.105 0.000 1.187 42 T CA 1.257 63.324 62.100 -0.054 0.000 1.038 42 T CB -0.317 68.519 68.868 -0.054 0.000 0.939 42 T HN 0.506 nan 8.240 nan 0.000 0.550 43 A N 2.026 124.751 122.820 -0.157 0.000 1.901 43 A HA 0.160 4.480 4.320 0.000 0.000 0.210 43 A C 2.148 179.629 177.584 -0.172 0.000 1.208 43 A CA 0.506 52.330 52.037 -0.354 0.000 0.644 43 A CB -0.306 18.178 19.000 -0.861 0.000 0.863 43 A HN 0.670 nan 8.150 nan 0.000 0.454 44 R N 0.335 120.876 120.500 0.069 0.000 2.395 44 R HA -0.053 4.287 4.340 0.000 0.000 0.202 44 R C 1.068 177.419 176.300 0.086 0.000 1.088 44 R CA 1.164 57.383 56.100 0.197 0.000 1.090 44 R CB -0.462 29.969 30.300 0.219 0.000 0.876 44 R HN 0.504 nan 8.270 nan 0.000 0.477 45 M N 0.451 120.064 119.600 0.021 0.000 2.557 45 M HA 0.002 4.482 4.480 0.000 0.000 0.262 45 M C 2.385 178.679 176.300 -0.011 0.000 1.168 45 M CA 0.974 56.278 55.300 0.007 0.000 1.194 45 M CB -1.333 31.264 32.600 -0.004 0.000 1.311 45 M HN 0.118 nan 8.290 nan 0.000 0.489 46 V N 1.111 121.004 119.914 -0.035 0.000 2.392 46 V HA -0.166 3.954 4.120 0.000 0.000 0.249 46 V C 2.635 178.689 176.094 -0.067 0.000 1.059 46 V CA 2.074 64.338 62.300 -0.059 0.000 1.051 46 V CB -2.069 29.710 31.823 -0.074 0.000 0.658 46 V HN 0.334 nan 8.190 nan 0.000 0.455 47 V N 0.234 120.144 119.914 -0.007 0.000 2.332 47 V HA -0.251 3.869 4.120 0.000 0.000 0.248 47 V C 2.691 178.767 176.094 -0.029 0.000 1.055 47 V CA 2.462 64.769 62.300 0.013 0.000 1.038 47 V CB -1.326 30.562 31.823 0.109 0.000 0.651 47 V HN 0.521 nan 8.190 nan 0.000 0.450 48 R N -0.239 120.251 120.500 -0.016 0.000 2.240 48 R HA 0.078 4.418 4.340 0.000 0.000 0.203 48 R C 2.411 178.680 176.300 -0.052 0.000 1.011 48 R CA 0.616 56.703 56.100 -0.023 0.000 1.007 48 R CB -0.381 29.921 30.300 0.004 0.000 0.911 48 R HN 0.615 nan 8.270 nan 0.000 0.468 49 Q N 1.040 120.789 119.800 -0.085 0.000 2.082 49 Q HA -0.185 4.155 4.340 0.000 0.000 0.211 49 Q C -0.695 175.211 176.000 -0.157 0.000 1.002 49 Q CA 2.104 57.841 55.803 -0.111 0.000 0.868 49 Q CB -0.885 27.737 28.738 -0.193 0.000 0.931 49 Q HN 0.314 nan 8.270 nan 0.000 0.414 50 P HA -0.152 nan 4.420 nan 0.000 0.220 50 P C 1.138 178.400 177.300 -0.064 0.000 1.148 50 P CA 1.273 64.237 63.100 -0.226 0.000 0.803 50 P CB -0.024 31.511 31.700 -0.274 0.000 0.782 51 L N -0.005 121.184 121.223 -0.056 0.000 2.049 51 L HA -0.023 4.317 4.340 0.000 0.000 0.203 51 L C 2.609 179.482 176.870 0.006 0.000 1.074 51 L CA 1.176 56.005 54.840 -0.019 0.000 0.749 51 L CB -1.242 40.805 42.059 -0.020 0.000 0.907 51 L HN -0.145 nan 8.230 nan 0.000 0.439 52 E N 0.560 120.765 120.200 0.007 0.000 2.331 52 E HA -0.197 4.154 4.350 0.000 0.000 0.199 52 E C 2.035 178.661 176.600 0.044 0.000 1.008 52 E CA 0.834 57.248 56.400 0.024 0.000 0.843 52 E CB -0.084 29.631 29.700 0.025 0.000 0.761 52 E HN 0.368 nan 8.360 nan 0.000 0.507 53 L N 0.728 121.987 121.223 0.059 0.000 2.446 53 L HA 0.008 4.348 4.340 0.000 0.000 0.219 53 L C 1.153 178.066 176.870 0.071 0.000 1.116 53 L CA 0.931 55.827 54.840 0.093 0.000 0.844 53 L CB 0.355 42.523 42.059 0.181 0.000 0.970 53 L HN -0.040 nan 8.230 nan 0.000 0.457 54 V N -2.300 117.646 119.914 0.054 0.000 3.028 54 V HA 0.412 4.532 4.120 0.000 0.000 0.418 54 V C -1.231 174.887 176.094 0.040 0.000 1.433 54 V CA -1.138 61.191 62.300 0.049 0.000 1.543 54 V CB -0.002 31.855 31.823 0.056 0.000 1.329 54 V HN 0.326 nan 8.190 nan 0.000 0.646 55 D N 0.316 120.736 120.400 0.033 0.000 10.695 55 D HA -0.057 4.583 4.640 0.000 0.000 0.330 55 D C -0.694 175.616 176.300 0.018 0.000 3.085 55 D CA 0.974 54.990 54.000 0.026 0.000 2.708 55 D CB -0.106 40.712 40.800 0.030 0.000 1.181 55 D HN 0.572 nan 8.370 nan 0.000 0.923 56 M N 0.382 119.990 119.600 0.013 0.000 3.767 56 M HA 0.449 4.929 4.480 0.000 0.000 0.327 56 M C 0.409 176.713 176.300 0.007 0.000 1.529 56 M CA -0.161 55.142 55.300 0.005 0.000 0.871 56 M CB 0.905 33.506 32.600 0.003 0.000 2.008 56 M HN 0.698 nan 8.290 nan 0.000 0.485 57 V N -0.068 119.850 119.914 0.005 0.000 0.417 57 V HA -0.296 3.824 4.120 0.000 0.000 0.090 57 V C 0.649 176.747 176.094 0.006 0.000 2.688 57 V CA 2.390 64.694 62.300 0.007 0.000 3.781 57 V CB -1.658 30.171 31.823 0.010 0.000 1.055 57 V HN 0.904 nan 8.190 nan 0.000 1.103 58 E N -1.242 118.962 120.200 0.006 0.000 2.887 58 E HA 0.283 4.633 4.350 0.000 0.000 0.206 58 E C 1.030 177.633 176.600 0.005 0.000 0.983 58 E CA -0.150 56.254 56.400 0.006 0.000 1.141 58 E CB 1.081 30.786 29.700 0.009 0.000 1.061 58 E HN 0.626 nan 8.360 nan 0.000 0.468 59 K N 0.691 121.090 120.400 -0.002 0.000 2.309 59 K HA 0.303 4.623 4.320 0.000 0.000 0.210 59 K C 0.813 177.391 176.600 -0.036 0.000 1.114 59 K CA 0.708 56.989 56.287 -0.010 0.000 0.912 59 K CB 0.697 33.193 32.500 -0.007 0.000 1.198 59 K HN 0.191 nan 8.250 nan 0.000 0.471 60 L N -0.930 120.270 121.223 -0.038 0.000 3.079 60 L HA 0.435 4.775 4.340 0.000 0.000 0.278 60 L C -2.452 174.406 176.870 -0.021 0.000 1.026 60 L CA -1.305 53.507 54.840 -0.047 0.000 0.963 60 L CB 1.481 43.476 42.059 -0.106 0.000 1.526 60 L HN -0.059 nan 8.230 nan 0.000 0.397 61 D N 1.120 121.517 120.400 -0.005 0.000 2.646 61 D HA 0.704 5.344 4.640 0.000 0.000 0.245 61 D C -0.938 175.397 176.300 0.058 0.000 1.099 61 D CA -0.445 53.568 54.000 0.022 0.000 0.849 61 D CB 2.105 42.918 40.800 0.022 0.000 1.448 61 D HN 0.568 nan 8.370 nan 0.000 0.489 62 L N 0.419 121.692 121.223 0.083 0.000 2.319 62 L HA 0.495 4.835 4.340 0.000 0.000 0.267 62 L C -0.771 176.242 176.870 0.238 0.000 1.011 62 L CA -1.138 53.793 54.840 0.152 0.000 0.818 62 L CB 0.288 42.403 42.059 0.094 0.000 1.316 62 L HN 0.528 nan 8.230 nan 0.000 0.432 63 Y N 2.054 122.469 120.300 0.190 0.000 2.417 63 Y HA 0.573 5.123 4.550 0.000 0.000 0.336 63 Y C -0.383 175.616 175.900 0.165 0.000 0.961 63 Y CA -1.274 56.952 58.100 0.210 0.000 1.215 63 Y CB 0.603 39.266 38.460 0.339 0.000 1.120 63 Y HN 0.414 nan 8.280 nan 0.000 0.499 64 I N 4.810 125.260 120.570 -0.200 0.000 2.428 64 I HA 0.378 4.548 4.170 0.000 0.000 0.289 64 I C 0.095 175.912 176.117 -0.500 0.000 1.019 64 I CA 0.088 61.205 61.300 -0.305 0.000 1.351 64 I CB 1.499 39.372 38.000 -0.211 0.000 1.412 64 I HN 0.528 nan 8.210 nan 0.000 0.513 65 T N 5.076 119.402 114.554 -0.380 0.000 3.160 65 T HA 0.334 4.684 4.350 0.000 0.000 0.346 65 T C -0.704 173.886 174.700 -0.182 0.000 1.027 65 T CA -0.319 61.590 62.100 -0.318 0.000 1.287 65 T CB 0.717 69.421 68.868 -0.274 0.000 0.997 65 T HN 0.372 nan 8.240 nan 0.000 0.518 66 V N 3.519 123.336 119.914 -0.162 0.000 2.732 66 V HA 0.976 5.096 4.120 0.000 0.000 0.310 66 V C -1.433 174.653 176.094 -0.014 0.000 1.053 66 V CA -0.528 61.735 62.300 -0.061 0.000 0.957 66 V CB 1.732 33.552 31.823 -0.006 0.000 1.018 66 V HN 0.891 nan 8.190 nan 0.000 0.452 67 K N 2.967 123.383 120.400 0.026 0.000 2.597 67 K HA 0.802 5.122 4.320 0.000 0.000 0.282 67 K C -0.473 176.157 176.600 0.049 0.000 0.975 67 K CA -0.010 56.304 56.287 0.046 0.000 0.867 67 K CB 0.835 33.349 32.500 0.025 0.000 1.465 67 K HN 1.995 nan 8.250 nan 0.000 0.417 68 G N -0.260 108.571 108.800 0.051 0.000 2.977 68 G HA2 0.358 4.318 3.960 0.000 0.000 0.686 68 G HA3 0.358 4.318 3.960 0.000 0.000 0.686 68 G C 0.454 175.381 174.900 0.046 0.000 1.088 68 G CA 0.226 45.351 45.100 0.041 0.000 0.845 68 G HN 2.188 nan 8.290 nan 0.000 0.565 69 G N 0.599 109.421 108.800 0.037 0.000 2.545 69 G HA2 0.610 4.570 3.960 0.000 0.000 0.211 69 G HA3 0.610 4.570 3.960 0.000 0.000 0.211 69 G C 1.033 175.953 174.900 0.033 0.000 1.167 69 G CA 1.038 46.158 45.100 0.033 0.000 1.151 69 G HN 2.946 nan 8.290 nan 0.000 0.581 70 G N -1.924 106.899 108.800 0.037 0.000 2.706 70 G HA2 0.664 4.624 3.960 0.000 0.000 0.307 70 G HA3 0.664 4.624 3.960 0.000 0.000 0.307 70 G C 0.708 175.630 174.900 0.037 0.000 1.307 70 G CA 0.399 45.514 45.100 0.026 0.000 0.790 70 G HN 0.987 nan 8.290 nan 0.000 0.503 71 I N 1.224 121.793 120.570 -0.001 0.000 2.039 71 I HA -0.161 4.009 4.170 0.000 0.000 0.233 71 I C 3.215 179.246 176.117 -0.142 0.000 1.040 71 I CA 2.735 64.012 61.300 -0.038 0.000 1.308 71 I CB -0.702 37.244 38.000 -0.090 0.000 1.035 71 I HN 0.559 nan 8.210 nan 0.000 0.392 72 S N 0.549 116.161 115.700 -0.146 0.000 2.419 72 S HA -0.136 4.334 4.470 0.000 0.000 0.235 72 S C 2.187 176.732 174.600 -0.092 0.000 1.019 72 S CA 1.102 59.208 58.200 -0.156 0.000 0.982 72 S CB -1.591 61.544 63.200 -0.107 0.000 0.789 72 S HN 0.521 nan 8.310 nan 0.000 0.490 73 G N 1.022 109.799 108.800 -0.037 0.000 2.434 73 G HA2 -0.159 3.801 3.960 0.000 0.000 0.214 73 G HA3 -0.159 3.801 3.960 0.000 0.000 0.214 73 G C 1.467 176.393 174.900 0.043 0.000 1.202 73 G CA 0.897 45.996 45.100 -0.000 0.000 0.788 73 G HN 0.499 nan 8.290 nan 0.000 0.539 74 Q N 0.517 120.389 119.800 0.119 0.000 1.985 74 Q HA -0.037 4.303 4.340 0.000 0.000 0.207 74 Q C 2.953 179.105 176.000 0.252 0.000 0.996 74 Q CA 2.206 58.163 55.803 0.256 0.000 0.851 74 Q CB -0.781 28.277 28.738 0.534 0.000 0.921 74 Q HN 0.413 nan 8.270 nan 0.000 0.418 75 A N -0.001 122.919 122.820 0.167 0.000 1.881 75 A HA -0.250 4.070 4.320 0.000 0.000 0.219 75 A C 2.302 179.894 177.584 0.012 0.000 1.215 75 A CA 2.282 54.324 52.037 0.008 0.000 0.648 75 A CB -1.717 16.979 19.000 -0.507 0.000 0.832 75 A HN 0.555 nan 8.150 nan 0.000 0.455 76 G N -0.968 107.809 108.800 -0.038 0.000 2.440 76 G HA2 -0.040 3.920 3.960 0.000 0.000 0.218 76 G HA3 -0.040 3.920 3.960 0.000 0.000 0.218 76 G C 1.778 176.682 174.900 0.006 0.000 1.154 76 G CA 1.881 46.964 45.100 -0.027 0.000 0.767 76 G HN 0.948 nan 8.290 nan 0.000 0.552 77 A N 1.061 123.897 122.820 0.027 0.000 1.851 77 A HA -0.049 4.271 4.320 0.000 0.000 0.216 77 A C 2.418 180.037 177.584 0.058 0.000 1.195 77 A CA 1.584 53.648 52.037 0.045 0.000 0.622 77 A CB -0.518 18.510 19.000 0.047 0.000 0.831 77 A HN 0.383 nan 8.150 nan 0.000 0.444 78 I N -0.947 119.655 120.570 0.053 0.000 2.145 78 I HA -0.333 3.837 4.170 0.000 0.000 0.244 78 I C 2.723 178.832 176.117 -0.014 0.000 1.075 78 I CA 1.941 63.250 61.300 0.016 0.000 1.332 78 I CB -0.448 37.589 38.000 0.062 0.000 1.033 78 I HN 0.364 nan 8.210 nan 0.000 0.410 79 R N -0.059 120.436 120.500 -0.009 0.000 2.117 79 R HA -0.274 4.066 4.340 0.000 0.000 0.243 79 R C 2.408 178.674 176.300 -0.057 0.000 1.143 79 R CA 2.007 58.062 56.100 -0.075 0.000 0.968 79 R CB -0.374 29.860 30.300 -0.110 0.000 0.863 79 R HN 0.436 nan 8.270 nan 0.000 0.444 80 H N -0.878 118.132 119.070 -0.101 0.000 2.299 80 H HA 0.012 4.568 4.556 0.000 0.000 0.302 80 H C 1.880 177.145 175.328 -0.104 0.000 1.078 80 H CA 2.028 58.029 56.048 -0.080 0.000 1.323 80 H CB -0.689 29.044 29.762 -0.048 0.000 1.381 80 H HN 0.313 nan 8.280 nan 0.000 0.498 81 G N 0.767 109.493 108.800 -0.123 0.000 2.476 81 G HA2 -0.265 3.695 3.960 0.000 0.000 0.218 81 G HA3 -0.265 3.695 3.960 0.000 0.000 0.218 81 G C 1.816 176.561 174.900 -0.259 0.000 1.164 81 G CA 1.327 46.270 45.100 -0.263 0.000 0.768 81 G HN 0.451 nan 8.290 nan 0.000 0.560 82 I N 0.170 120.630 120.570 -0.182 0.000 2.052 82 I HA -0.227 3.943 4.170 0.000 0.000 0.235 82 I C 2.956 178.986 176.117 -0.145 0.000 1.046 82 I CA 1.854 63.065 61.300 -0.148 0.000 1.308 82 I CB -0.889 37.039 38.000 -0.119 0.000 1.031 82 I HN 0.228 nan 8.210 nan 0.000 0.395 83 T N 0.826 115.290 114.554 -0.150 0.000 2.760 83 T HA -0.209 4.141 4.350 0.000 0.000 0.269 83 T C 2.066 176.696 174.700 -0.118 0.000 1.047 83 T CA 1.520 63.555 62.100 -0.108 0.000 1.139 83 T CB -0.139 68.682 68.868 -0.079 0.000 0.855 83 T HN 0.191 nan 8.240 nan 0.000 0.471 84 R N 0.434 120.807 120.500 -0.212 0.000 2.064 84 R HA 0.073 4.413 4.340 0.000 0.000 0.228 84 R C 2.847 179.064 176.300 -0.139 0.000 1.144 84 R CA 1.442 57.406 56.100 -0.226 0.000 0.932 84 R CB -1.183 28.902 30.300 -0.358 0.000 0.833 84 R HN 0.487 nan 8.270 nan 0.000 0.429 85 A N 1.347 124.076 122.820 -0.152 0.000 1.978 85 A HA -0.163 4.157 4.320 0.000 0.000 0.220 85 A C 2.170 179.723 177.584 -0.052 0.000 1.170 85 A CA 1.147 53.144 52.037 -0.068 0.000 0.636 85 A CB -0.494 18.466 19.000 -0.068 0.000 0.810 85 A HN 0.133 nan 8.150 nan 0.000 0.448 86 L N -0.745 120.434 121.223 -0.073 0.000 2.081 86 L HA -0.234 4.106 4.340 0.000 0.000 0.212 86 L C 2.610 179.455 176.870 -0.043 0.000 1.080 86 L CA 2.230 57.039 54.840 -0.052 0.000 0.754 86 L CB -0.647 41.397 42.059 -0.025 0.000 0.893 86 L HN 0.580 nan 8.230 nan 0.000 0.433 87 M N -0.830 118.749 119.600 -0.034 0.000 2.202 87 M HA -0.257 4.223 4.480 0.000 0.000 0.262 87 M C 1.976 178.271 176.300 -0.009 0.000 1.063 87 M CA 1.790 57.077 55.300 -0.021 0.000 1.097 87 M CB -0.275 32.318 32.600 -0.012 0.000 1.382 87 M HN 0.400 nan 8.290 nan 0.000 0.413 88 E N -0.750 119.463 120.200 0.022 0.000 2.051 88 E HA -0.251 4.099 4.350 0.000 0.000 0.192 88 E C 1.836 178.472 176.600 0.059 0.000 0.991 88 E CA 1.641 58.119 56.400 0.130 0.000 0.799 88 E CB -0.583 29.326 29.700 0.350 0.000 0.748 88 E HN 0.639 nan 8.360 nan 0.000 0.449 89 Y N 1.337 121.332 120.300 -0.508 0.000 2.352 89 Y HA -0.101 4.449 4.550 0.000 0.000 0.292 89 Y C -0.014 175.760 175.900 -0.211 0.000 1.136 89 Y CA 1.265 58.956 58.100 -0.682 0.000 1.227 89 Y CB 0.476 38.355 38.460 -0.969 0.000 0.991 89 Y HN -0.149 nan 8.280 nan 0.000 0.545 90 D N -0.356 119.879 120.400 -0.276 0.000 2.333 90 D HA 0.070 4.710 4.640 0.000 0.000 0.225 90 D C -0.149 176.080 176.300 -0.118 0.000 1.345 90 D CA -0.186 53.650 54.000 -0.273 0.000 0.971 90 D CB 0.489 41.065 40.800 -0.373 0.000 1.451 90 D HN 0.077 nan 8.370 nan 0.000 0.561 91 E N 1.290 121.444 120.200 -0.076 0.000 2.516 91 E HA -0.000 4.350 4.350 0.000 0.000 0.199 91 E C 0.679 177.258 176.600 -0.035 0.000 1.069 91 E CA 0.342 56.720 56.400 -0.037 0.000 0.876 91 E CB 0.489 30.179 29.700 -0.017 0.000 0.843 91 E HN 0.325 nan 8.360 nan 0.000 0.530 92 S N 0.170 115.840 115.700 -0.052 0.000 2.412 92 S HA -0.081 4.389 4.470 0.000 0.000 0.223 92 S C 1.722 176.306 174.600 -0.026 0.000 1.048 92 S CA 0.325 58.502 58.200 -0.038 0.000 0.954 92 S CB 0.048 63.219 63.200 -0.049 0.000 0.840 92 S HN 0.240 nan 8.310 nan 0.000 0.503 93 L N 1.130 122.335 121.223 -0.028 0.000 2.447 93 L HA 0.109 4.449 4.340 0.000 0.000 0.225 93 L C 1.907 178.786 176.870 0.015 0.000 1.148 93 L CA 1.168 56.006 54.840 -0.003 0.000 0.808 93 L CB -0.965 41.097 42.059 0.005 0.000 0.928 93 L HN -0.003 nan 8.230 nan 0.000 0.448 94 R N 0.555 121.059 120.500 0.007 0.000 2.082 94 R HA -0.180 4.160 4.340 0.000 0.000 0.234 94 R C 2.524 178.834 176.300 0.017 0.000 1.136 94 R CA 1.615 57.726 56.100 0.019 0.000 0.935 94 R CB -1.185 29.120 30.300 0.008 0.000 0.842 94 R HN 0.619 nan 8.270 nan 0.000 0.430 95 S N 0.762 116.464 115.700 0.003 0.000 2.399 95 S HA -0.207 4.263 4.470 0.000 0.000 0.235 95 S C 1.630 176.221 174.600 -0.014 0.000 1.063 95 S CA 1.792 59.988 58.200 -0.006 0.000 1.070 95 S CB -0.007 63.187 63.200 -0.010 0.000 0.904 95 S HN 0.292 nan 8.310 nan 0.000 0.456 96 E N 1.136 121.334 120.200 -0.004 0.000 2.051 96 E HA 0.039 4.389 4.350 0.000 0.000 0.189 96 E C 2.285 178.874 176.600 -0.019 0.000 0.979 96 E CA 0.859 57.251 56.400 -0.012 0.000 0.803 96 E CB -0.762 28.945 29.700 0.011 0.000 0.761 96 E HN 0.560 nan 8.360 nan 0.000 0.451 97 L N 0.650 121.909 121.223 0.059 0.000 2.012 97 L HA -0.169 4.171 4.340 0.000 0.000 0.210 97 L C 2.846 179.713 176.870 -0.004 0.000 1.073 97 L CA 1.655 56.607 54.840 0.187 0.000 0.748 97 L CB -0.588 41.622 42.059 0.252 0.000 0.891 97 L HN 0.094 nan 8.230 nan 0.000 0.431 98 R N 1.200 121.698 120.500 -0.003 0.000 2.081 98 R HA -0.210 4.130 4.340 0.000 0.000 0.235 98 R C 2.386 178.606 176.300 -0.134 0.000 1.131 98 R CA 1.694 57.771 56.100 -0.038 0.000 0.960 98 R CB -0.195 30.102 30.300 -0.005 0.000 0.856 98 R HN 0.224 nan 8.270 nan 0.000 0.436 99 K N -0.062 120.259 120.400 -0.132 0.000 2.286 99 K HA -0.121 4.199 4.320 0.000 0.000 0.203 99 K C 0.928 177.383 176.600 -0.243 0.000 1.045 99 K CA 1.556 57.756 56.287 -0.144 0.000 0.935 99 K CB -0.066 32.372 32.500 -0.103 0.000 0.737 99 K HN 0.310 nan 8.250 nan 0.000 0.460 100 A N 0.424 122.971 122.820 -0.455 0.000 2.460 100 A HA 0.321 4.641 4.320 0.000 0.000 0.258 100 A C 0.589 177.647 177.584 -0.878 0.000 1.300 100 A CA 0.268 51.867 52.037 -0.729 0.000 0.913 100 A CB -0.065 18.286 19.000 -1.080 0.000 1.031 100 A HN 0.409 nan 8.150 nan 0.000 0.512 101 G N -0.795 107.725 108.800 -0.466 0.000 2.370 101 G HA2 -0.273 3.687 3.960 0.000 0.000 0.295 101 G HA3 -0.273 3.687 3.960 0.000 0.000 0.295 101 G C 0.209 175.113 174.900 0.007 0.000 1.045 101 G CA 0.615 45.596 45.100 -0.198 0.000 1.199 101 G HN 0.537 nan 8.290 nan 0.000 0.513 102 F N -0.910 119.063 119.950 0.038 0.000 2.463 102 F HA 0.048 4.575 4.527 0.000 0.000 0.271 102 F C 2.577 178.456 175.800 0.132 0.000 0.888 102 F CA 0.230 58.272 58.000 0.068 0.000 1.149 102 F CB -0.358 38.668 39.000 0.044 0.000 1.071 102 F HN 0.304 nan 8.300 nan 0.000 0.802 103 V N 0.024 120.114 119.914 0.292 0.000 2.453 103 V HA -0.187 3.933 4.120 0.000 0.000 0.252 103 V C 1.263 177.529 176.094 0.286 0.000 1.068 103 V CA 1.546 63.974 62.300 0.213 0.000 1.070 103 V CB -2.039 29.851 31.823 0.111 0.000 0.664 103 V HN 0.440 nan 8.190 nan 0.000 0.461 104 T N -0.195 114.472 114.554 0.189 0.000 2.795 104 T HA 0.252 4.602 4.350 0.000 0.000 0.314 104 T C 0.143 174.866 174.700 0.039 0.000 1.069 104 T CA -0.460 61.706 62.100 0.110 0.000 1.071 104 T CB 0.900 69.798 68.868 0.049 0.000 0.988 104 T HN 0.578 nan 8.240 nan 0.000 0.543 105 R N 1.368 121.835 120.500 -0.055 0.000 2.439 105 R HA 0.213 4.553 4.340 0.000 0.000 0.310 105 R C -1.256 174.968 176.300 -0.126 0.000 0.955 105 R CA -0.657 55.307 56.100 -0.226 0.000 0.853 105 R CB 1.150 31.352 30.300 -0.164 0.000 1.171 105 R HN 0.742 nan 8.270 nan 0.000 0.449 106 D N 3.462 123.780 120.400 -0.136 0.000 2.380 106 D HA 0.021 4.661 4.640 0.000 0.000 0.270 106 D C 0.940 177.203 176.300 -0.061 0.000 1.363 106 D CA 0.322 54.276 54.000 -0.076 0.000 1.057 106 D CB 0.769 41.528 40.800 -0.068 0.000 1.096 106 D HN 0.555 nan 8.370 nan 0.000 0.524 107 A N 4.554 127.349 122.820 -0.042 0.000 2.248 107 A HA -0.136 4.184 4.320 0.000 0.000 0.210 107 A C 0.939 178.509 177.584 -0.023 0.000 1.174 107 A CA 0.278 52.297 52.037 -0.029 0.000 0.750 107 A CB -0.141 18.849 19.000 -0.018 0.000 0.780 107 A HN 0.420 nan 8.150 nan 0.000 0.478 108 R N 0.462 120.946 120.500 -0.026 0.000 2.484 108 R HA 0.269 4.609 4.340 0.000 0.000 0.293 108 R C -0.416 175.873 176.300 -0.020 0.000 1.023 108 R CA 0.223 56.310 56.100 -0.020 0.000 1.037 108 R CB 0.211 30.498 30.300 -0.021 0.000 0.951 108 R HN 0.255 nan 8.270 nan 0.000 0.418 109 Q N 1.831 121.622 119.800 -0.014 0.000 2.353 109 Q HA 0.185 4.525 4.340 0.000 0.000 0.275 109 Q C -0.978 175.016 176.000 -0.009 0.000 1.029 109 Q CA -0.907 54.889 55.803 -0.012 0.000 0.848 109 Q CB 2.610 31.342 28.738 -0.010 0.000 1.390 109 Q HN 0.448 nan 8.270 nan 0.000 0.401 110 V N 2.808 122.717 119.914 -0.008 0.000 2.752 110 V HA -0.122 3.998 4.120 0.000 0.000 0.306 110 V C 0.511 176.602 176.094 -0.005 0.000 1.099 110 V CA 1.045 63.341 62.300 -0.006 0.000 1.240 110 V CB 0.339 32.159 31.823 -0.005 0.000 0.887 110 V HN 0.620 nan 8.190 nan 0.000 0.499 111 E N 4.252 124.450 120.200 -0.004 0.000 2.283 111 E HA 0.294 4.644 4.350 0.000 0.000 0.278 111 E C 0.110 176.709 176.600 -0.002 0.000 1.027 111 E CA -0.692 55.706 56.400 -0.003 0.000 0.843 111 E CB 0.833 30.531 29.700 -0.003 0.000 1.062 111 E HN 0.678 nan 8.360 nan 0.000 0.401 112 R N 2.334 122.833 120.500 -0.001 0.000 2.570 112 R HA 0.039 4.379 4.340 0.000 0.000 0.277 112 R C 0.068 176.367 176.300 -0.000 0.000 1.039 112 R CA -0.240 55.859 56.100 -0.001 0.000 1.065 112 R CB 0.464 30.764 30.300 -0.000 0.000 0.964 112 R HN 0.238 nan 8.270 nan 0.000 0.428 113 K N 3.850 124.250 120.400 0.000 0.000 2.351 113 K HA -0.007 4.313 4.320 0.000 0.000 0.287 113 K C -0.642 175.958 176.600 0.001 0.000 1.068 113 K CA 0.033 56.320 56.287 0.001 0.000 0.998 113 K CB 0.431 32.932 32.500 0.001 0.000 0.968 113 K HN 0.519 nan 8.250 nan 0.000 0.464 114 K N 1.982 122.382 120.400 0.000 0.000 2.276 114 K HA 0.040 4.360 4.320 0.000 0.000 0.259 114 K C 0.077 176.678 176.600 0.000 0.000 1.001 114 K CA -0.548 55.738 56.287 -0.000 0.000 0.927 114 K CB 1.063 33.562 32.500 -0.001 0.000 0.969 114 K HN 0.346 nan 8.250 nan 0.000 0.490 115 V N 1.508 121.422 119.914 -0.000 0.000 2.775 115 V HA 0.321 4.441 4.120 0.000 0.000 0.299 115 V C 1.150 177.244 176.094 0.000 0.000 1.062 115 V CA 1.663 63.963 62.300 0.001 0.000 1.063 115 V CB 0.421 32.244 31.823 0.000 0.000 0.994 115 V HN 1.030 nan 8.190 nan 0.000 0.483 116 G N 4.335 113.136 108.800 0.002 0.000 2.579 116 G HA2 -0.227 3.733 3.960 0.000 0.000 0.222 116 G HA3 -0.227 3.733 3.960 0.000 0.000 0.222 116 G C 0.277 175.180 174.900 0.005 0.000 1.201 116 G CA 0.294 45.395 45.100 0.002 0.000 0.710 116 G HN 0.825 nan 8.290 nan 0.000 0.516 117 L N -0.452 120.773 121.223 0.004 0.000 2.506 117 L HA 0.505 4.845 4.340 0.000 0.000 0.199 117 L C 2.097 178.971 176.870 0.008 0.000 1.178 117 L CA 0.142 54.985 54.840 0.006 0.000 0.868 117 L CB 0.049 42.110 42.059 0.003 0.000 1.451 117 L HN 0.267 nan 8.230 nan 0.000 0.526 118 R N -0.258 120.247 120.500 0.008 0.000 2.469 118 R HA 0.158 4.498 4.340 0.000 0.000 0.250 118 R C 0.128 176.432 176.300 0.006 0.000 0.909 118 R CA 0.260 56.365 56.100 0.008 0.000 1.050 118 R CB 0.749 31.055 30.300 0.011 0.000 1.256 118 R HN 0.533 nan 8.270 nan 0.000 0.550 119 K N -0.230 120.172 120.400 0.005 0.000 3.302 119 K HA 0.121 4.441 4.320 0.000 0.000 0.186 119 K C -0.482 176.119 176.600 0.002 0.000 1.232 119 K CA 0.662 56.950 56.287 0.003 0.000 0.756 119 K CB 0.354 32.855 32.500 0.003 0.000 1.076 119 K HN 0.103 nan 8.250 nan 0.000 0.544 120 A N 0.767 123.588 122.820 0.001 0.000 4.395 120 A HA -0.292 4.028 4.320 0.000 0.000 0.264 120 A C 1.178 178.762 177.584 -0.000 0.000 0.822 120 A CA 2.052 54.089 52.037 0.000 0.000 1.118 120 A CB -0.746 18.253 19.000 -0.001 0.000 1.060 120 A HN 0.642 nan 8.150 nan 0.000 0.780 121 R N -2.678 117.823 120.500 0.001 0.000 3.071 121 R HA 0.109 4.449 4.340 0.000 0.000 0.138 121 R C 0.769 177.071 176.300 0.004 0.000 0.826 121 R CA 0.282 56.382 56.100 0.001 0.000 1.659 121 R CB -0.173 30.128 30.300 0.000 0.000 1.678 121 R HN 0.508 nan 8.270 nan 0.000 0.514 122 R N 3.237 123.741 120.500 0.006 0.000 2.561 122 R HA -0.010 4.330 4.340 0.000 0.000 0.347 122 R C -0.401 175.907 176.300 0.013 0.000 0.916 122 R CA 0.493 56.599 56.100 0.010 0.000 1.063 122 R CB 0.121 30.427 30.300 0.009 0.000 0.916 122 R HN -0.094 nan 8.270 nan 0.000 0.410 123 R N 6.660 127.171 120.500 0.018 0.000 2.202 123 R HA 0.226 4.566 4.340 0.000 0.000 0.334 123 R C -1.959 174.364 176.300 0.039 0.000 1.036 123 R CA -1.769 54.345 56.100 0.023 0.000 0.878 123 R CB 1.090 31.401 30.300 0.019 0.000 1.067 123 R HN 0.638 nan 8.270 nan 0.000 0.457 124 P HA -0.060 nan 4.420 nan 0.000 0.264 124 P C -0.480 176.871 177.300 0.086 0.000 1.193 124 P CA -0.048 63.081 63.100 0.050 0.000 0.763 124 P CB 0.530 32.254 31.700 0.041 0.000 0.810 125 Q N 2.375 122.225 119.800 0.082 0.000 2.349 125 Q HA 0.005 4.345 4.340 0.000 0.000 0.287 125 Q C 0.160 176.251 176.000 0.151 0.000 1.044 125 Q CA 0.064 55.937 55.803 0.116 0.000 0.918 125 Q CB -0.009 28.751 28.738 0.037 0.000 1.242 125 Q HN 0.609 nan 8.270 nan 0.000 0.405 126 F N 0.944 120.893 119.950 -0.001 0.000 2.678 126 F HA 0.113 4.640 4.527 0.000 0.000 0.291 126 F C 1.388 177.187 175.800 -0.001 0.000 1.123 126 F CA 0.169 58.168 58.000 -0.001 0.000 1.395 126 F CB 0.084 39.083 39.000 -0.001 0.000 1.121 126 F HN 0.920 nan 8.300 nan 0.000 0.592 127 S N 0.866 116.016 115.700 -0.917 0.000 4.158 127 S HA -0.482 3.988 4.470 0.000 0.000 0.537 127 S C 0.618 174.641 174.600 -0.961 0.000 1.791 127 S CA 1.380 59.102 58.200 -0.797 0.000 4.169 127 S CB -1.920 61.078 63.200 -0.335 0.000 0.780 127 S HN 0.614 nan 8.310 nan 0.000 0.454 128 K N 4.709 124.801 120.400 -0.513 0.000 2.402 128 K HA 0.273 4.593 4.320 0.000 0.000 0.279 128 K C 0.360 176.875 176.600 -0.141 0.000 1.082 128 K CA 0.509 56.641 56.287 -0.257 0.000 1.080 128 K CB 0.169 32.615 32.500 -0.091 0.000 0.899 128 K HN 0.584 nan 8.250 nan 0.000 0.469 129 R N 0.000 120.483 120.500 -0.028 0.000 2.786 129 R HA 0.000 4.340 4.340 0.000 0.000 0.208 129 R CA 0.000 56.273 56.100 0.289 0.000 0.921 129 R CB 0.000 30.496 30.300 0.326 0.000 0.687 129 R HN 0.000 nan 8.270 nan 0.000 0.535