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 3du3_1_H DATA FIRST_RESID 11 DATA SEQUENCE DLASLAIYSF WIFLAGLIYY LQTENMREGY PLENEDGTPA ANQGPFPLPK DATA SEQUENCE PKTFILPHGR GTLTVPGPES EDRPIALART AVSEGFPHAP TGDPMKDGVG DATA SEQUENCE PASWVARRDL PELDGHGHNK IKPMKAAAGF HVSAGKNPIG LPVRGCDLEI DATA SEQUENCE AGKVVDIWVD IPEQMARFLE VELKDGSTRL LPMQMVKVQS NRVHVNALSS DATA SEQUENCE DLFAGIPTIK SPTEVTLLEE DKICGYVAGG LMYAAPKRKS 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 11 D HA 0.000 nan 4.640 nan 0.000 0.175 11 D C 0.000 176.315 176.300 0.025 0.000 2.045 11 D CA 0.000 54.008 54.000 0.013 0.000 0.868 11 D CB 0.000 40.807 40.800 0.012 0.000 0.688 12 L N 1.264 122.502 121.223 0.025 0.000 1.971 12 L HA 0.003 4.343 4.340 0.000 0.000 0.215 12 L C 2.689 179.585 176.870 0.045 0.000 1.072 12 L CA 3.249 58.109 54.840 0.033 0.000 0.758 12 L CB -1.555 40.518 42.059 0.022 0.000 0.889 12 L HN 0.732 nan 8.230 nan 0.000 0.433 13 A N -1.754 121.088 122.820 0.037 0.000 1.903 13 A HA -0.285 4.035 4.320 0.000 0.000 0.219 13 A C 2.440 180.068 177.584 0.073 0.000 1.191 13 A CA 2.449 54.512 52.037 0.044 0.000 0.638 13 A CB -1.099 17.920 19.000 0.032 0.000 0.823 13 A HN 0.530 nan 8.150 nan 0.000 0.451 14 S N -0.870 114.870 115.700 0.068 0.000 2.382 14 S HA -0.126 4.344 4.470 0.000 0.000 0.228 14 S C 1.825 176.507 174.600 0.137 0.000 1.027 14 S CA 1.380 59.631 58.200 0.086 0.000 0.991 14 S CB -0.407 62.815 63.200 0.036 0.000 0.823 14 S HN 0.486 nan 8.310 nan 0.000 0.469 15 L N 1.923 123.218 121.223 0.119 0.000 1.988 15 L HA 0.002 4.342 4.340 0.000 0.000 0.207 15 L C 2.422 179.418 176.870 0.209 0.000 1.071 15 L CA 2.022 56.964 54.840 0.170 0.000 0.744 15 L CB -1.198 40.928 42.059 0.111 0.000 0.893 15 L HN 0.232 nan 8.230 nan 0.000 0.433 16 A N -0.429 122.476 122.820 0.141 0.000 1.873 16 A HA -0.285 4.035 4.320 0.000 0.000 0.218 16 A C 2.309 180.003 177.584 0.183 0.000 1.193 16 A CA 2.387 54.499 52.037 0.125 0.000 0.629 16 A CB -1.138 17.903 19.000 0.067 0.000 0.826 16 A HN 0.528 nan 8.150 nan 0.000 0.447 17 I N -1.895 118.796 120.570 0.202 0.000 2.394 17 I HA -0.180 3.990 4.170 0.000 0.000 0.251 17 I C 2.182 178.572 176.117 0.455 0.000 1.136 17 I CA 1.569 63.033 61.300 0.273 0.000 1.425 17 I CB -0.473 37.678 38.000 0.251 0.000 1.079 17 I HN 0.500 nan 8.210 nan 0.000 0.425 18 Y N 0.607 121.068 120.300 0.268 0.000 2.200 18 Y HA -0.173 4.377 4.550 0.000 0.000 0.290 18 Y C 2.514 178.566 175.900 0.254 0.000 1.137 18 Y CA 1.756 60.017 58.100 0.267 0.000 1.163 18 Y CB -0.703 37.850 38.460 0.156 0.000 0.988 18 Y HN 0.172 nan 8.280 nan 0.000 0.518 19 S N 0.523 116.303 115.700 0.134 0.000 2.359 19 S HA -0.223 4.247 4.470 0.000 0.000 0.224 19 S C 1.793 176.432 174.600 0.064 0.000 1.035 19 S CA 1.607 59.815 58.200 0.014 0.000 1.018 19 S CB -0.984 62.268 63.200 0.086 0.000 0.876 19 S HN 0.602 nan 8.310 nan 0.000 0.448 20 F N 0.790 120.751 119.950 0.019 0.000 2.102 20 F HA -0.114 4.413 4.527 0.000 0.000 0.298 20 F C 1.836 177.631 175.800 -0.009 0.000 1.105 20 F CA 1.329 59.319 58.000 -0.017 0.000 1.239 20 F CB -0.453 38.462 39.000 -0.142 0.000 0.991 20 F HN 0.214 nan 8.300 nan 0.000 0.474 21 W N 0.424 121.833 121.300 0.183 0.000 2.424 21 W HA -0.146 4.514 4.660 -0.000 0.000 0.264 21 W C 2.147 178.614 176.519 -0.087 0.000 1.229 21 W CA 0.818 58.208 57.345 0.074 0.000 1.208 21 W CB -0.238 29.296 29.460 0.123 0.000 1.127 21 W HN 0.079 nan 8.180 nan 0.000 0.588 22 I N -1.669 118.926 120.570 0.042 0.000 2.429 22 I HA -0.217 3.953 4.170 0.000 0.000 0.247 22 I C 2.249 178.307 176.117 -0.098 0.000 1.099 22 I CA 0.623 61.885 61.300 -0.062 0.000 1.422 22 I CB -0.699 37.203 38.000 -0.164 0.000 1.112 22 I HN -0.106 nan 8.210 nan 0.000 0.430 23 F N 1.961 121.746 119.950 -0.275 0.000 2.065 23 F HA -0.302 4.225 4.527 0.000 0.000 0.298 23 F C 2.232 177.828 175.800 -0.340 0.000 1.112 23 F CA 1.695 59.500 58.000 -0.325 0.000 1.212 23 F CB -0.564 38.164 39.000 -0.453 0.000 0.975 23 F HN -0.056 nan 8.300 nan 0.000 0.476 24 L N 0.907 121.728 121.223 -0.670 0.000 2.081 24 L HA -0.139 4.201 4.340 0.000 0.000 0.212 24 L C 2.440 179.118 176.870 -0.319 0.000 1.080 24 L CA 2.077 56.551 54.840 -0.610 0.000 0.754 24 L CB -1.601 40.160 42.059 -0.497 0.000 0.893 24 L HN 0.287 nan 8.230 nan 0.000 0.433 25 A N -1.001 121.716 122.820 -0.172 0.000 1.898 25 A HA -0.014 4.306 4.320 0.000 0.000 0.216 25 A C 2.326 179.881 177.584 -0.048 0.000 1.181 25 A CA 1.381 53.395 52.037 -0.039 0.000 0.620 25 A CB -1.380 17.620 19.000 0.000 0.000 0.819 25 A HN 0.490 nan 8.150 nan 0.000 0.442 26 G N -0.654 108.055 108.800 -0.150 0.000 2.448 26 G HA2 -0.016 3.944 3.960 0.000 0.000 0.218 26 G HA3 -0.016 3.944 3.960 0.000 0.000 0.218 26 G C 1.436 176.315 174.900 -0.035 0.000 1.135 26 G CA 1.058 46.103 45.100 -0.092 0.000 0.784 26 G HN 0.435 nan 8.290 nan 0.000 0.543 27 L N 0.677 121.732 121.223 -0.280 0.000 2.072 27 L HA 0.173 4.513 4.340 0.000 0.000 0.205 27 L C 2.322 179.159 176.870 -0.056 0.000 1.079 27 L CA 1.134 55.802 54.840 -0.286 0.000 0.752 27 L CB -0.177 41.459 42.059 -0.704 0.000 0.906 27 L HN 0.058 nan 8.230 nan 0.000 0.436 28 I N -1.207 119.330 120.570 -0.054 0.000 2.830 28 I HA -0.225 3.945 4.170 0.000 0.000 0.263 28 I C 2.186 178.308 176.117 0.008 0.000 1.230 28 I CA 1.056 62.350 61.300 -0.011 0.000 1.480 28 I CB -1.152 36.865 38.000 0.029 0.000 1.095 28 I HN 0.384 nan 8.210 nan 0.000 0.455 29 Y N 0.586 120.864 120.300 -0.037 0.000 2.301 29 Y HA -0.247 4.303 4.550 0.000 0.000 0.295 29 Y C 2.757 178.632 175.900 -0.042 0.000 1.119 29 Y CA 1.240 59.348 58.100 0.013 0.000 1.162 29 Y CB -0.434 38.081 38.460 0.093 0.000 1.046 29 Y HN 0.113 nan 8.280 nan 0.000 0.538 30 Y N 0.497 120.782 120.300 -0.025 0.000 2.114 30 Y HA -0.245 4.305 4.550 0.000 0.000 0.284 30 Y C 2.003 177.791 175.900 -0.188 0.000 1.143 30 Y CA 2.018 60.059 58.100 -0.098 0.000 1.135 30 Y CB -0.760 37.670 38.460 -0.050 0.000 0.980 30 Y HN 0.134 nan 8.280 nan 0.000 0.499 31 L N 0.115 121.190 121.223 -0.247 0.000 2.079 31 L HA -0.245 4.095 4.340 0.000 0.000 0.210 31 L C 2.558 179.188 176.870 -0.400 0.000 1.081 31 L CA 1.778 56.422 54.840 -0.327 0.000 0.752 31 L CB -0.611 41.369 42.059 -0.131 0.000 0.896 31 L HN 0.289 nan 8.230 nan 0.000 0.433 32 Q N 0.065 119.586 119.800 -0.464 0.000 2.083 32 Q HA -0.156 4.184 4.340 0.000 0.000 0.198 32 Q C 2.210 177.808 176.000 -0.670 0.000 0.969 32 Q CA 2.378 57.797 55.803 -0.641 0.000 0.838 32 Q CB -0.356 27.737 28.738 -1.075 0.000 0.900 32 Q HN 0.576 nan 8.270 nan 0.000 0.436 33 T N -2.037 112.120 114.554 -0.662 0.000 2.904 33 T HA -0.014 4.336 4.350 0.000 0.000 0.267 33 T C 1.390 175.841 174.700 -0.416 0.000 1.059 33 T CA 0.939 62.725 62.100 -0.523 0.000 1.137 33 T CB -0.182 68.408 68.868 -0.463 0.000 0.879 33 T HN 0.161 nan 8.240 nan 0.000 0.467 34 E N 1.724 121.643 120.200 -0.468 0.000 2.347 34 E HA 0.036 4.386 4.350 0.000 0.000 0.196 34 E C 1.126 177.560 176.600 -0.277 0.000 1.008 34 E CA 0.390 56.553 56.400 -0.395 0.000 0.852 34 E CB -0.236 29.125 29.700 -0.564 0.000 0.783 34 E HN 0.603 nan 8.360 nan 0.000 0.505 35 N N -0.037 118.483 118.700 -0.299 0.000 2.327 35 N HA 0.164 4.904 4.740 0.000 0.000 0.231 35 N C 0.523 175.907 175.510 -0.211 0.000 1.130 35 N CA 0.080 53.002 53.050 -0.213 0.000 0.845 35 N CB 0.416 38.779 38.487 -0.207 0.000 1.073 35 N HN 0.137 nan 8.380 nan 0.000 0.496 36 M N -0.923 118.527 119.600 -0.250 0.000 2.327 36 M HA 0.200 4.680 4.480 0.000 0.000 0.365 36 M C 0.986 177.203 176.300 -0.138 0.000 0.992 36 M CA -0.054 55.064 55.300 -0.303 0.000 0.985 36 M CB 0.799 33.068 32.600 -0.551 0.000 1.673 36 M HN -0.122 nan 8.290 nan 0.000 0.586 37 R N 1.103 121.550 120.500 -0.088 0.000 2.339 37 R HA 0.069 4.409 4.340 0.000 0.000 0.199 37 R C -0.387 175.931 176.300 0.029 0.000 1.018 37 R CA 0.797 56.881 56.100 -0.028 0.000 1.036 37 R CB 0.199 30.490 30.300 -0.016 0.000 0.899 37 R HN 0.387 nan 8.270 nan 0.000 0.473 38 E N -2.175 118.061 120.200 0.060 0.000 2.375 38 E HA 0.278 4.628 4.350 0.000 0.000 0.280 38 E C -0.235 176.459 176.600 0.157 0.000 0.972 38 E CA -0.128 56.323 56.400 0.086 0.000 0.782 38 E CB 2.006 31.736 29.700 0.049 0.000 1.229 38 E HN 0.045 nan 8.360 nan 0.000 0.439 39 G N 0.794 109.649 108.800 0.092 0.000 2.205 39 G HA2 -0.299 3.661 3.960 0.000 0.000 0.261 39 G HA3 -0.299 3.661 3.960 0.000 0.000 0.261 39 G C -0.526 174.334 174.900 -0.066 0.000 0.980 39 G CA 0.446 45.555 45.100 0.016 0.000 0.632 39 G HN 0.370 nan 8.290 nan 0.000 0.533 40 Y N 1.634 121.922 120.300 -0.020 0.000 2.487 40 Y HA 0.596 5.146 4.550 0.000 0.000 0.337 40 Y C -1.496 174.397 175.900 -0.011 0.000 1.076 40 Y CA -1.928 56.163 58.100 -0.014 0.000 1.115 40 Y CB 1.647 40.098 38.460 -0.016 0.000 1.235 40 Y HN 0.015 nan 8.280 nan 0.000 0.468 41 P HA 0.155 nan 4.420 nan 0.000 0.272 41 P C -0.711 176.541 177.300 -0.079 0.000 1.230 41 P CA -0.232 62.935 63.100 0.112 0.000 0.788 41 P CB 1.071 32.819 31.700 0.081 0.000 0.949 42 L N 1.103 122.221 121.223 -0.176 0.000 2.467 42 L HA 0.150 4.490 4.340 0.000 0.000 0.270 42 L C 1.159 177.956 176.870 -0.122 0.000 1.205 42 L CA 0.424 55.103 54.840 -0.268 0.000 0.828 42 L CB -0.157 41.753 42.059 -0.248 0.000 1.101 42 L HN 0.413 nan 8.230 nan 0.000 0.479 43 E N 1.081 121.207 120.200 -0.123 0.000 2.336 43 E HA 0.332 4.682 4.350 0.000 0.000 0.267 43 E C -1.035 175.531 176.600 -0.056 0.000 0.906 43 E CA -1.014 55.342 56.400 -0.074 0.000 0.781 43 E CB 1.722 31.376 29.700 -0.076 0.000 1.261 43 E HN 0.481 nan 8.360 nan 0.000 0.436 44 N N 1.039 119.719 118.700 -0.033 0.000 2.381 44 N HA 0.016 4.756 4.740 0.000 0.000 0.254 44 N C 0.521 176.019 175.510 -0.020 0.000 1.264 44 N CA 0.139 53.180 53.050 -0.015 0.000 0.942 44 N CB 0.518 39.003 38.487 -0.002 0.000 1.190 44 N HN 0.507 nan 8.380 nan 0.000 0.495 45 E N -0.226 119.978 120.200 0.006 0.000 2.409 45 E HA -0.158 4.192 4.350 0.000 0.000 0.198 45 E C 0.075 176.662 176.600 -0.022 0.000 1.024 45 E CA 0.728 57.126 56.400 -0.002 0.000 0.861 45 E CB 0.033 29.797 29.700 0.108 0.000 0.788 45 E HN 0.519 nan 8.360 nan 0.000 0.521 46 D N -1.215 119.180 120.400 -0.009 0.000 2.349 46 D HA 0.050 4.690 4.640 0.000 0.000 0.214 46 D C 1.331 177.615 176.300 -0.027 0.000 1.063 46 D CA 0.664 54.656 54.000 -0.013 0.000 0.847 46 D CB 0.472 41.273 40.800 0.002 0.000 0.933 46 D HN 0.144 nan 8.370 nan 0.000 0.513 47 G N 0.188 108.966 108.800 -0.036 0.000 2.195 47 G HA2 -0.238 3.722 3.960 0.000 0.000 0.224 47 G HA3 -0.238 3.722 3.960 0.000 0.000 0.224 47 G C 0.482 175.364 174.900 -0.029 0.000 0.990 47 G CA 0.259 45.334 45.100 -0.040 0.000 0.639 47 G HN 0.758 nan 8.290 nan 0.000 0.514 48 T N 0.433 114.975 114.554 -0.021 0.000 2.910 48 T HA 0.607 4.957 4.350 0.000 0.000 0.293 48 T C -2.341 172.349 174.700 -0.016 0.000 1.015 48 T CA -1.433 60.658 62.100 -0.014 0.000 1.094 48 T CB 1.990 70.854 68.868 -0.007 0.000 0.968 48 T HN 0.111 nan 8.240 nan 0.000 0.521 49 P HA 0.287 nan 4.420 nan 0.000 0.264 49 P C -0.233 177.064 177.300 -0.005 0.000 1.193 49 P CA -0.280 62.815 63.100 -0.008 0.000 0.763 49 P CB -0.000 31.701 31.700 0.002 0.000 0.810 50 A N 3.564 126.378 122.820 -0.010 0.000 2.445 50 A HA 0.402 4.722 4.320 0.000 0.000 0.242 50 A C 1.655 179.245 177.584 0.010 0.000 1.075 50 A CA 0.315 52.350 52.037 -0.004 0.000 0.777 50 A CB -0.103 18.888 19.000 -0.015 0.000 1.013 50 A HN 0.575 nan 8.150 nan 0.000 0.493 51 A N 1.882 124.709 122.820 0.012 0.000 1.898 51 A HA -0.034 4.286 4.320 0.000 0.000 0.216 51 A C 1.167 178.765 177.584 0.023 0.000 1.181 51 A CA 1.606 53.652 52.037 0.016 0.000 0.620 51 A CB -0.392 18.616 19.000 0.013 0.000 0.819 51 A HN 0.809 nan 8.150 nan 0.000 0.442 52 N N 0.217 118.932 118.700 0.026 0.000 2.437 52 N HA 0.257 4.997 4.740 0.000 0.000 0.259 52 N C 0.144 175.690 175.510 0.060 0.000 0.983 52 N CA -0.214 52.858 53.050 0.036 0.000 0.937 52 N CB 1.003 39.508 38.487 0.030 0.000 1.122 52 N HN 0.214 nan 8.380 nan 0.000 0.499 53 Q N 1.999 121.850 119.800 0.084 0.000 2.217 53 Q HA 0.292 4.632 4.340 0.000 0.000 0.217 53 Q C 0.462 176.575 176.000 0.188 0.000 0.844 53 Q CA 0.014 55.912 55.803 0.158 0.000 0.957 53 Q CB 0.730 29.564 28.738 0.159 0.000 1.127 53 Q HN 0.838 nan 8.270 nan 0.000 0.503 54 G N 2.085 110.953 108.800 0.113 0.000 2.603 54 G HA2 -0.162 3.798 3.960 0.000 0.000 0.686 54 G HA3 -0.162 3.798 3.960 0.000 0.000 0.686 54 G C -2.266 172.632 174.900 -0.004 0.000 1.286 54 G CA -0.525 44.631 45.100 0.094 0.000 0.871 54 G HN -0.012 nan 8.290 nan 0.000 0.568 55 P HA 0.175 nan 4.420 nan 0.000 0.226 55 P C 0.326 177.347 177.300 -0.465 0.000 1.153 55 P CA 0.907 63.784 63.100 -0.372 0.000 0.777 55 P CB 0.027 31.335 31.700 -0.654 0.000 0.794 56 F N 1.425 121.360 119.950 -0.024 0.000 2.420 56 F HA 0.399 4.926 4.527 0.000 0.000 0.342 56 F C -1.690 174.048 175.800 -0.103 0.000 1.113 56 F CA -2.808 55.136 58.000 -0.093 0.000 1.059 56 F CB 0.228 39.097 39.000 -0.217 0.000 1.128 56 F HN -0.201 nan 8.300 nan 0.000 0.475 57 P HA 0.219 nan 4.420 nan 0.000 0.275 57 P C -0.589 176.697 177.300 -0.023 0.000 1.266 57 P CA -0.505 62.616 63.100 0.036 0.000 0.793 57 P CB 0.864 32.597 31.700 0.055 0.000 1.074 58 L N 1.461 122.669 121.223 -0.025 0.000 2.371 58 L HA 0.308 4.648 4.340 0.000 0.000 0.272 58 L C -1.754 175.082 176.870 -0.058 0.000 1.124 58 L CA -1.791 53.013 54.840 -0.060 0.000 0.816 58 L CB 0.462 42.509 42.059 -0.020 0.000 1.129 58 L HN 0.305 nan 8.230 nan 0.000 0.448 59 P HA 0.120 nan 4.420 nan 0.000 0.272 59 P C -1.109 176.167 177.300 -0.039 0.000 1.240 59 P CA -0.470 62.586 63.100 -0.073 0.000 0.791 59 P CB 0.462 32.094 31.700 -0.113 0.000 0.978 60 K N 1.792 122.178 120.400 -0.022 0.000 2.350 60 K HA 0.248 4.568 4.320 0.000 0.000 0.279 60 K C -1.952 174.631 176.600 -0.028 0.000 1.027 60 K CA -1.328 54.950 56.287 -0.015 0.000 0.969 60 K CB -0.493 32.004 32.500 -0.004 0.000 0.954 60 K HN 0.406 nan 8.250 nan 0.000 0.474 61 P HA -0.035 nan 4.420 nan 0.000 0.269 61 P C -1.098 176.167 177.300 -0.059 0.000 1.215 61 P CA -0.046 63.033 63.100 -0.034 0.000 0.780 61 P CB 0.449 32.138 31.700 -0.019 0.000 0.898 62 K N -0.251 120.096 120.400 -0.089 0.000 2.375 62 K HA 0.709 5.029 4.320 0.000 0.000 0.249 62 K C -1.248 175.240 176.600 -0.186 0.000 0.942 62 K CA -0.682 55.504 56.287 -0.169 0.000 0.806 62 K CB 1.491 33.840 32.500 -0.251 0.000 1.227 62 K HN 0.208 nan 8.250 nan 0.000 0.430 63 T N 2.607 117.023 114.554 -0.231 0.000 2.812 63 T HA 0.433 4.783 4.350 0.000 0.000 0.282 63 T C -1.279 173.264 174.700 -0.262 0.000 0.990 63 T CA -0.499 61.506 62.100 -0.158 0.000 0.960 63 T CB 0.271 69.099 68.868 -0.065 0.000 0.948 63 T HN 0.364 nan 8.240 nan 0.000 0.438 64 F N 2.695 122.639 119.950 -0.010 0.000 2.410 64 F HA 0.509 5.036 4.527 0.000 0.000 0.349 64 F C 0.484 176.274 175.800 -0.016 0.000 1.117 64 F CA -1.191 56.800 58.000 -0.014 0.000 1.104 64 F CB 0.764 39.754 39.000 -0.016 0.000 1.122 64 F HN 0.377 nan 8.300 nan 0.000 0.483 65 I N 5.884 126.556 120.570 0.170 0.000 2.307 65 I HA 0.209 4.379 4.170 0.000 0.000 0.287 65 I C -0.513 175.652 176.117 0.081 0.000 1.054 65 I CA -0.372 60.983 61.300 0.092 0.000 1.218 65 I CB 0.396 38.422 38.000 0.043 0.000 1.398 65 I HN 0.330 nan 8.210 nan 0.000 0.475 66 L N 8.166 129.418 121.223 0.049 0.000 2.380 66 L HA 0.374 4.714 4.340 0.000 0.000 0.273 66 L C -1.903 174.923 176.870 -0.073 0.000 1.138 66 L CA -1.784 53.043 54.840 -0.021 0.000 0.832 66 L CB -0.140 41.903 42.059 -0.027 0.000 1.124 66 L HN 0.308 nan 8.230 nan 0.000 0.454 67 P HA 0.069 nan 4.420 nan 0.000 0.274 67 P C -0.455 176.667 177.300 -0.298 0.000 1.260 67 P CA -0.168 62.749 63.100 -0.306 0.000 0.793 67 P CB 0.204 31.559 31.700 -0.575 0.000 1.048 68 H N -1.185 117.881 119.070 -0.008 0.000 2.820 68 H HA -0.159 4.397 4.556 0.000 0.000 0.295 68 H C 1.159 176.488 175.328 0.002 0.000 1.187 68 H CA 1.026 57.069 56.048 -0.007 0.000 1.144 68 H CB -2.460 27.296 29.762 -0.010 0.000 1.354 68 H HN 0.905 nan 8.280 nan 0.000 0.395 69 G N 0.283 109.127 108.800 0.074 0.000 2.296 69 G HA2 -0.430 3.530 3.960 0.000 0.000 0.282 69 G HA3 -0.430 3.530 3.960 0.000 0.000 0.282 69 G C 1.161 176.086 174.900 0.042 0.000 1.014 69 G CA 0.646 45.773 45.100 0.046 0.000 0.812 69 G HN 0.635 nan 8.290 nan 0.000 0.508 70 R N -0.035 120.487 120.500 0.036 0.000 2.328 70 R HA 0.352 4.692 4.340 0.000 0.000 0.200 70 R C 1.743 178.056 176.300 0.022 0.000 0.983 70 R CA 0.834 56.953 56.100 0.033 0.000 1.062 70 R CB -0.183 30.135 30.300 0.030 0.000 0.956 70 R HN 1.354 nan 8.270 nan 0.000 0.479 71 G N 0.282 109.094 108.800 0.021 0.000 2.451 71 G HA2 -0.258 3.702 3.960 0.000 0.000 0.208 71 G HA3 -0.258 3.702 3.960 0.000 0.000 0.208 71 G C -0.321 174.598 174.900 0.032 0.000 1.248 71 G CA -0.362 44.753 45.100 0.025 0.000 0.989 71 G HN 0.251 nan 8.290 nan 0.000 0.559 72 T N -2.429 112.150 114.554 0.042 0.000 2.916 72 T HA 0.771 5.121 4.350 0.000 0.000 0.292 72 T C -0.970 173.779 174.700 0.082 0.000 1.064 72 T CA -0.090 62.050 62.100 0.068 0.000 1.011 72 T CB 2.100 71.002 68.868 0.057 0.000 1.152 72 T HN 2.044 nan 8.240 nan 0.000 0.510 73 L N 1.088 122.395 121.223 0.141 0.000 2.406 73 L HA 0.689 5.029 4.340 0.000 0.000 0.272 73 L C -0.845 176.142 176.870 0.195 0.000 0.980 73 L CA -0.105 54.828 54.840 0.154 0.000 0.831 73 L CB 2.077 44.225 42.059 0.149 0.000 1.253 73 L HN 0.921 nan 8.230 nan 0.000 0.406 74 T N 5.240 119.864 114.554 0.116 0.000 2.772 74 T HA 0.664 5.014 4.350 0.000 0.000 0.288 74 T C -0.678 174.070 174.700 0.079 0.000 0.994 74 T CA -0.375 61.772 62.100 0.079 0.000 0.951 74 T CB 0.978 69.869 68.868 0.038 0.000 0.933 74 T HN 0.540 nan 8.240 nan 0.000 0.447 75 V N 2.724 122.692 119.914 0.089 0.000 2.656 75 V HA 0.760 4.880 4.120 0.000 0.000 0.307 75 V C -2.685 173.428 176.094 0.031 0.000 1.051 75 V CA -3.011 59.334 62.300 0.075 0.000 0.893 75 V CB 1.779 33.678 31.823 0.126 0.000 0.999 75 V HN 0.506 nan 8.190 nan 0.000 0.426 76 P HA 0.569 nan 4.420 nan 0.000 0.274 76 P C 0.007 177.325 177.300 0.030 0.000 1.246 76 P CA 0.379 63.495 63.100 0.027 0.000 0.795 76 P CB 1.680 33.393 31.700 0.021 0.000 1.006 77 G N 0.298 109.120 108.800 0.035 0.000 2.645 77 G HA2 0.534 4.494 3.960 0.000 0.000 0.292 77 G HA3 0.534 4.494 3.960 0.000 0.000 0.292 77 G C -3.081 171.835 174.900 0.027 0.000 1.415 77 G CA -1.077 44.041 45.100 0.030 0.000 0.785 77 G HN 0.291 nan 8.290 nan 0.000 0.483 78 P HA 0.230 nan 4.420 nan 0.000 0.265 78 P C -0.635 176.673 177.300 0.013 0.000 1.222 78 P CA 0.275 63.385 63.100 0.016 0.000 0.767 78 P CB 0.733 32.441 31.700 0.013 0.000 0.801 79 E N 1.317 121.522 120.200 0.009 0.000 2.191 79 E HA 0.460 4.810 4.350 0.000 0.000 0.278 79 E C -0.405 176.189 176.600 -0.010 0.000 0.972 79 E CA -0.387 56.014 56.400 0.001 0.000 0.804 79 E CB 2.029 31.729 29.700 -0.001 0.000 1.110 79 E HN 0.298 nan 8.360 nan 0.000 0.394 80 S N 2.156 117.847 115.700 -0.015 0.000 2.592 80 S HA 0.114 4.584 4.470 0.000 0.000 0.275 80 S C 0.464 175.044 174.600 -0.033 0.000 1.169 80 S CA -0.563 57.623 58.200 -0.023 0.000 0.958 80 S CB 1.043 64.236 63.200 -0.012 0.000 1.095 80 S HN 0.345 nan 8.310 nan 0.000 0.471 81 E N 1.943 122.111 120.200 -0.054 0.000 2.118 81 E HA -0.082 4.268 4.350 0.000 0.000 0.195 81 E C -0.233 176.319 176.600 -0.079 0.000 0.992 81 E CA 1.184 57.533 56.400 -0.084 0.000 0.804 81 E CB -0.229 29.405 29.700 -0.111 0.000 0.741 81 E HN 0.833 nan 8.360 nan 0.000 0.458 82 D N 0.133 120.502 120.400 -0.052 0.000 2.723 82 D HA -0.197 4.443 4.640 0.000 0.000 0.236 82 D C -0.452 175.828 176.300 -0.033 0.000 1.138 82 D CA 1.273 55.259 54.000 -0.024 0.000 0.676 82 D CB -1.220 39.583 40.800 0.005 0.000 1.069 82 D HN 0.407 nan 8.370 nan 0.000 0.430 83 R N -2.745 117.712 120.500 -0.073 0.000 3.329 83 R HA 0.452 4.792 4.340 0.000 0.000 0.251 83 R C -3.310 172.923 176.300 -0.112 0.000 1.023 83 R CA -1.354 54.688 56.100 -0.095 0.000 1.009 83 R CB 0.137 30.300 30.300 -0.229 0.000 1.250 83 R HN -0.231 nan 8.270 nan 0.000 0.518 84 P HA 0.206 nan 4.420 nan 0.000 0.271 84 P C -0.433 176.808 177.300 -0.097 0.000 1.220 84 P CA -0.318 62.742 63.100 -0.067 0.000 0.768 84 P CB 0.484 32.165 31.700 -0.032 0.000 0.848 85 I N 2.426 122.937 120.570 -0.097 0.000 2.307 85 I HA 0.239 4.409 4.170 0.000 0.000 0.289 85 I C 0.713 176.788 176.117 -0.069 0.000 1.021 85 I CA -0.980 60.256 61.300 -0.108 0.000 1.224 85 I CB 0.829 38.755 38.000 -0.123 0.000 1.376 85 I HN 0.359 nan 8.210 nan 0.000 0.470 86 A N 8.661 131.446 122.820 -0.058 0.000 3.091 86 A HA 0.580 4.900 4.320 0.000 0.000 0.264 86 A C -0.059 177.512 177.584 -0.022 0.000 1.673 86 A CA -0.098 51.919 52.037 -0.033 0.000 1.362 86 A CB -0.432 18.551 19.000 -0.028 0.000 1.137 86 A HN 0.675 nan 8.150 nan 0.000 0.617 87 L N 0.546 121.762 121.223 -0.013 0.000 2.388 87 L HA 0.813 5.153 4.340 0.000 0.000 0.264 87 L C -0.005 176.899 176.870 0.056 0.000 0.998 87 L CA -0.644 54.212 54.840 0.025 0.000 0.817 87 L CB 2.338 44.405 42.059 0.014 0.000 1.338 87 L HN 0.422 nan 8.230 nan 0.000 0.414 88 A N 2.227 125.104 122.820 0.094 0.000 2.414 88 A HA 0.672 4.992 4.320 0.000 0.000 0.306 88 A C -0.709 176.947 177.584 0.119 0.000 1.054 88 A CA -0.659 51.435 52.037 0.095 0.000 0.724 88 A CB 1.604 20.629 19.000 0.041 0.000 1.267 88 A HN 0.772 nan 8.150 nan 0.000 0.418 89 R N 0.353 120.924 120.500 0.119 0.000 2.698 89 R HA 0.220 4.560 4.340 0.000 0.000 0.266 89 R C 1.169 177.423 176.300 -0.076 0.000 1.026 89 R CA 1.191 57.280 56.100 -0.018 0.000 1.102 89 R CB 0.424 30.730 30.300 0.010 0.000 0.978 89 R HN 0.876 nan 8.270 nan 0.000 0.436 90 T N -0.995 113.469 114.554 -0.149 0.000 3.003 90 T HA 0.425 4.775 4.350 0.000 0.000 0.261 90 T C 0.196 174.792 174.700 -0.174 0.000 1.003 90 T CA 0.087 62.118 62.100 -0.114 0.000 0.917 90 T CB 0.704 69.526 68.868 -0.076 0.000 1.084 90 T HN 0.525 nan 8.240 nan 0.000 0.522 91 A N 0.846 123.536 122.820 -0.217 0.000 2.524 91 A HA 0.760 5.080 4.320 0.000 0.000 0.286 91 A C 0.720 178.189 177.584 -0.192 0.000 1.203 91 A CA -0.151 51.692 52.037 -0.323 0.000 0.736 91 A CB 1.051 19.625 19.000 -0.710 0.000 1.322 91 A HN 0.654 nan 8.150 nan 0.000 0.424 92 V N -1.778 118.024 119.914 -0.186 0.000 3.660 92 V HA 0.325 4.445 4.120 0.000 0.000 0.276 92 V C 0.415 176.479 176.094 -0.050 0.000 1.317 92 V CA 0.984 63.227 62.300 -0.094 0.000 1.097 92 V CB -0.777 30.995 31.823 -0.085 0.000 0.863 92 V HN 1.016 nan 8.190 nan 0.000 0.438 93 S N -0.262 115.408 115.700 -0.051 0.000 2.600 93 S HA 0.602 5.072 4.470 0.000 0.000 0.300 93 S C -0.486 174.199 174.600 0.142 0.000 1.087 93 S CA -0.752 57.475 58.200 0.044 0.000 0.965 93 S CB 1.761 65.002 63.200 0.068 0.000 1.089 93 S HN 0.372 nan 8.310 nan 0.000 0.496 94 E N 0.184 120.468 120.200 0.139 0.000 2.422 94 E HA 0.362 4.712 4.350 0.000 0.000 0.260 94 E C 1.063 177.781 176.600 0.197 0.000 1.108 94 E CA 0.915 57.404 56.400 0.149 0.000 0.943 94 E CB 0.313 30.066 29.700 0.089 0.000 0.961 94 E HN 1.258 nan 8.360 nan 0.000 0.443 95 G N 1.204 110.077 108.800 0.121 0.000 2.159 95 G HA2 -0.241 3.719 3.960 0.000 0.000 0.227 95 G HA3 -0.241 3.719 3.960 0.000 0.000 0.227 95 G C -0.251 174.501 174.900 -0.246 0.000 0.986 95 G CA -0.295 44.772 45.100 -0.055 0.000 0.651 95 G HN 0.316 nan 8.290 nan 0.000 0.523 96 F N 1.205 121.117 119.950 -0.063 0.000 2.523 96 F HA 0.663 5.190 4.527 -0.000 0.000 0.329 96 F C -1.551 174.141 175.800 -0.181 0.000 1.061 96 F CA -2.365 55.572 58.000 -0.106 0.000 0.967 96 F CB 1.371 40.296 39.000 -0.125 0.000 1.218 96 F HN -0.161 nan 8.300 nan 0.000 0.480 97 P HA 0.045 nan 4.420 nan 0.000 0.270 97 P C -1.140 176.054 177.300 -0.176 0.000 1.227 97 P CA 0.127 63.239 63.100 0.021 0.000 0.788 97 P CB 0.384 32.119 31.700 0.059 0.000 0.926 98 H N -0.428 118.676 119.070 0.056 0.000 2.539 98 H HA 0.501 5.057 4.556 -0.000 0.000 0.332 98 H C -0.237 175.111 175.328 0.033 0.000 1.031 98 H CA -0.757 55.314 56.048 0.038 0.000 1.206 98 H CB 1.672 31.446 29.762 0.020 0.000 1.446 98 H HN 0.466 nan 8.280 nan 0.000 0.496 99 A N 5.589 128.469 122.820 0.100 0.000 2.331 99 A HA 0.370 4.690 4.320 0.000 0.000 0.283 99 A C -2.292 175.326 177.584 0.057 0.000 1.142 99 A CA -1.540 50.539 52.037 0.070 0.000 0.812 99 A CB 0.080 19.103 19.000 0.038 0.000 1.074 99 A HN 0.385 nan 8.150 nan 0.000 0.497 100 P HA 0.075 nan 4.420 nan 0.000 0.266 100 P C 0.836 178.132 177.300 -0.007 0.000 1.195 100 P CA 0.314 63.413 63.100 -0.002 0.000 0.768 100 P CB 0.537 32.206 31.700 -0.052 0.000 0.838 101 T N -0.712 113.835 114.554 -0.011 0.000 3.086 101 T HA 0.361 4.711 4.350 0.000 0.000 0.250 101 T C 0.930 175.619 174.700 -0.018 0.000 1.074 101 T CA 0.558 62.653 62.100 -0.009 0.000 0.988 101 T CB -0.159 68.706 68.868 -0.004 0.000 0.988 101 T HN 0.460 nan 8.240 nan 0.000 0.530 102 G N 0.311 109.092 108.800 -0.032 0.000 3.354 102 G HA2 0.386 4.346 3.960 0.000 0.000 0.174 102 G HA3 0.386 4.346 3.960 0.000 0.000 0.174 102 G C -1.654 173.209 174.900 -0.063 0.000 1.140 102 G CA -0.323 44.756 45.100 -0.035 0.000 0.897 102 G HN 0.248 nan 8.290 nan 0.000 0.685 103 D N 1.127 121.485 120.400 -0.069 0.000 2.373 103 D HA 0.383 5.023 4.640 0.000 0.000 0.227 103 D C -1.432 174.763 176.300 -0.175 0.000 1.091 103 D CA -1.891 52.041 54.000 -0.113 0.000 0.840 103 D CB 2.291 43.057 40.800 -0.057 0.000 1.060 103 D HN -0.128 nan 8.370 nan 0.000 0.502 104 P HA -0.142 nan 4.420 nan 0.000 0.216 104 P C 1.850 178.983 177.300 -0.278 0.000 1.150 104 P CA 1.000 63.843 63.100 -0.429 0.000 0.837 104 P CB 0.246 31.331 31.700 -1.025 0.000 0.786 105 M N -0.193 119.228 119.600 -0.299 0.000 2.059 105 M HA -0.144 4.336 4.480 0.000 0.000 0.259 105 M C 2.023 178.401 176.300 0.131 0.000 1.072 105 M CA 1.904 57.142 55.300 -0.104 0.000 1.117 105 M CB -1.431 31.068 32.600 -0.168 0.000 1.320 105 M HN -0.002 nan 8.290 nan 0.000 0.408 106 K N -0.047 120.416 120.400 0.105 0.000 2.097 106 K HA -0.159 4.161 4.320 0.000 0.000 0.206 106 K C 1.507 178.187 176.600 0.134 0.000 1.049 106 K CA 1.226 57.596 56.287 0.139 0.000 0.933 106 K CB -0.126 32.419 32.500 0.076 0.000 0.717 106 K HN 0.283 nan 8.250 nan 0.000 0.442 107 D N -0.655 119.789 120.400 0.073 0.000 2.234 107 D HA -0.005 4.635 4.640 0.000 0.000 0.205 107 D C 0.776 177.140 176.300 0.107 0.000 0.962 107 D CA 0.950 54.991 54.000 0.069 0.000 0.855 107 D CB 0.237 41.034 40.800 -0.004 0.000 0.951 107 D HN 0.364 nan 8.370 nan 0.000 0.500 108 G N 0.801 109.682 108.800 0.134 0.000 2.291 108 G HA2 -0.154 3.806 3.960 0.000 0.000 0.271 108 G HA3 -0.154 3.806 3.960 0.000 0.000 0.271 108 G C 0.290 175.170 174.900 -0.033 0.000 1.099 108 G CA 0.432 45.634 45.100 0.170 0.000 0.919 108 G HN 0.433 nan 8.290 nan 0.000 0.496 109 V N -2.824 117.082 119.914 -0.014 0.000 3.113 109 V HA 1.030 5.150 4.120 0.000 0.000 0.316 109 V C 1.442 177.578 176.094 0.069 0.000 1.125 109 V CA 0.252 62.538 62.300 -0.023 0.000 1.026 109 V CB 1.403 33.204 31.823 -0.037 0.000 1.080 109 V HN 2.344 nan 8.190 nan 0.000 0.444 110 G N 2.073 110.919 108.800 0.076 0.000 2.528 110 G HA2 -0.175 3.785 3.960 0.000 0.000 0.262 110 G HA3 -0.175 3.785 3.960 0.000 0.000 0.262 110 G C -1.414 173.552 174.900 0.110 0.000 1.200 110 G CA 0.210 45.393 45.100 0.138 0.000 0.951 110 G HN 0.894 nan 8.290 nan 0.000 0.566 111 P HA 0.219 nan 4.420 nan 0.000 0.231 111 P C 1.189 178.542 177.300 0.088 0.000 1.158 111 P CA 2.102 65.225 63.100 0.038 0.000 0.763 111 P CB -0.150 31.509 31.700 -0.069 0.000 0.805 112 A N -1.150 121.774 122.820 0.173 0.000 2.345 112 A HA 0.235 4.555 4.320 0.000 0.000 0.225 112 A C 0.995 178.687 177.584 0.181 0.000 1.243 112 A CA -0.022 52.112 52.037 0.162 0.000 0.875 112 A CB -0.549 18.547 19.000 0.160 0.000 0.929 112 A HN 0.059 nan 8.150 nan 0.000 0.502 113 S N 1.429 117.198 115.700 0.115 0.000 2.573 113 S HA 0.335 4.805 4.470 0.000 0.000 0.277 113 S C -0.202 174.492 174.600 0.158 0.000 1.346 113 S CA 0.063 58.290 58.200 0.046 0.000 1.034 113 S CB 0.131 63.318 63.200 -0.021 0.000 0.879 113 S HN 0.654 nan 8.310 nan 0.000 0.528 114 W N 0.182 121.496 121.300 0.023 0.000 3.031 114 W HA 0.709 5.369 4.660 -0.000 0.000 0.337 114 W C -1.987 174.536 176.519 0.008 0.000 1.187 114 W CA -1.072 56.284 57.345 0.019 0.000 1.166 114 W CB 0.334 29.808 29.460 0.024 0.000 1.437 114 W HN 0.243 nan 8.180 nan 0.000 0.551 115 V N 2.283 122.393 119.914 0.327 0.000 2.513 115 V HA 0.473 4.593 4.120 0.000 0.000 0.299 115 V C 0.639 176.955 176.094 0.369 0.000 1.035 115 V CA -0.762 61.651 62.300 0.188 0.000 0.889 115 V CB 1.309 33.191 31.823 0.099 0.000 0.988 115 V HN 0.718 nan 8.190 nan 0.000 0.440 116 A N 5.759 128.736 122.820 0.261 0.000 3.052 116 A HA 0.259 4.579 4.320 0.000 0.000 0.266 116 A C 0.929 178.610 177.584 0.162 0.000 1.855 116 A CA -0.028 52.190 52.037 0.301 0.000 1.473 116 A CB -0.705 18.409 19.000 0.190 0.000 1.038 116 A HN 0.850 nan 8.150 nan 0.000 0.619 117 R N 0.268 120.859 120.500 0.151 0.000 2.879 117 R HA 0.336 4.676 4.340 0.000 0.000 0.219 117 R C 0.032 176.370 176.300 0.063 0.000 1.167 117 R CA -0.578 55.573 56.100 0.085 0.000 1.062 117 R CB 0.287 30.630 30.300 0.073 0.000 1.093 117 R HN 0.523 nan 8.270 nan 0.000 0.510 118 R N 1.256 121.780 120.500 0.041 0.000 2.308 118 R HA 0.031 4.371 4.340 0.000 0.000 0.305 118 R C -0.437 175.874 176.300 0.019 0.000 1.053 118 R CA -0.289 55.830 56.100 0.030 0.000 0.957 118 R CB 0.661 30.977 30.300 0.026 0.000 1.022 118 R HN 0.438 nan 8.270 nan 0.000 0.461 119 D N 3.827 124.235 120.400 0.013 0.000 3.038 119 D HA 0.154 4.794 4.640 0.000 0.000 0.243 119 D C -0.688 175.614 176.300 0.003 0.000 1.245 119 D CA 0.249 54.247 54.000 -0.003 0.000 0.871 119 D CB -0.175 40.620 40.800 -0.008 0.000 1.089 119 D HN 0.294 nan 8.370 nan 0.000 0.464 120 L N 0.834 122.065 121.223 0.013 0.000 2.422 120 L HA 0.453 4.793 4.340 0.000 0.000 0.264 120 L C -2.381 174.507 176.870 0.030 0.000 0.984 120 L CA -2.128 52.725 54.840 0.023 0.000 0.819 120 L CB 2.723 44.801 42.059 0.032 0.000 1.330 120 L HN -0.177 nan 8.230 nan 0.000 0.410 121 P HA 0.077 nan 4.420 nan 0.000 0.274 121 P C -0.796 176.543 177.300 0.065 0.000 1.231 121 P CA -0.318 62.813 63.100 0.052 0.000 0.790 121 P CB 0.666 32.402 31.700 0.060 0.000 0.951 122 E N 1.640 121.883 120.200 0.073 0.000 2.384 122 E HA 0.159 4.509 4.350 0.000 0.000 0.266 122 E C -0.665 175.992 176.600 0.096 0.000 1.012 122 E CA -0.222 56.227 56.400 0.081 0.000 0.901 122 E CB 0.152 29.896 29.700 0.074 0.000 0.967 122 E HN 0.336 nan 8.360 nan 0.000 0.435 123 L N 3.564 124.864 121.223 0.129 0.000 2.334 123 L HA 0.297 4.637 4.340 0.000 0.000 0.272 123 L C 0.222 177.182 176.870 0.150 0.000 1.020 123 L CA -1.197 53.714 54.840 0.117 0.000 0.812 123 L CB 1.279 43.387 42.059 0.082 0.000 1.264 123 L HN 0.661 nan 8.230 nan 0.000 0.439 124 D N 0.851 121.309 120.400 0.097 0.000 2.398 124 D HA 0.060 4.700 4.640 0.000 0.000 0.247 124 D C 1.296 177.652 176.300 0.093 0.000 1.227 124 D CA -0.184 53.882 54.000 0.109 0.000 0.980 124 D CB 0.768 41.653 40.800 0.141 0.000 1.106 124 D HN 0.584 nan 8.370 nan 0.000 0.493 125 G N -1.220 107.593 108.800 0.021 0.000 2.516 125 G HA2 -0.284 3.676 3.960 0.000 0.000 0.221 125 G HA3 -0.284 3.676 3.960 0.000 0.000 0.221 125 G C 1.050 175.797 174.900 -0.256 0.000 1.107 125 G CA 1.076 46.111 45.100 -0.108 0.000 0.747 125 G HN 0.680 nan 8.290 nan 0.000 0.567 126 H N -1.482 117.538 119.070 -0.083 0.000 2.595 126 H HA 0.361 4.917 4.556 -0.000 0.000 0.265 126 H C 2.031 177.058 175.328 -0.501 0.000 0.953 126 H CA 0.577 56.479 56.048 -0.245 0.000 1.197 126 H CB 0.766 30.360 29.762 -0.280 0.000 1.438 126 H HN 0.382 nan 8.280 nan 0.000 0.531 127 G N 0.058 108.539 108.800 -0.532 0.000 2.168 127 G HA2 -0.210 3.750 3.960 0.000 0.000 0.197 127 G HA3 -0.210 3.750 3.960 0.000 0.000 0.197 127 G C -0.469 174.197 174.900 -0.390 0.000 0.997 127 G CA -0.486 44.156 45.100 -0.762 0.000 0.658 127 G HN 0.337 nan 8.290 nan 0.000 0.513 128 H N 0.627 119.640 119.070 -0.095 0.000 2.482 128 H HA 0.423 4.979 4.556 0.000 0.000 0.344 128 H C 0.514 175.826 175.328 -0.027 0.000 1.151 128 H CA -0.946 55.074 56.048 -0.046 0.000 1.300 128 H CB 0.590 30.341 29.762 -0.019 0.000 1.494 128 H HN 0.110 nan 8.280 nan 0.000 0.542 129 N N 1.809 120.578 118.700 0.114 0.000 2.365 129 N HA -0.094 4.646 4.740 0.000 0.000 0.265 129 N C 1.386 176.938 175.510 0.069 0.000 1.288 129 N CA 0.264 53.356 53.050 0.069 0.000 0.869 129 N CB 0.767 39.278 38.487 0.040 0.000 1.071 129 N HN 0.604 nan 8.380 nan 0.000 0.480 130 K N 2.731 123.178 120.400 0.079 0.000 2.032 130 K HA -0.027 4.293 4.320 0.000 0.000 0.209 130 K C 0.092 176.728 176.600 0.059 0.000 1.048 130 K CA 1.059 57.393 56.287 0.078 0.000 0.927 130 K CB 0.151 32.704 32.500 0.089 0.000 0.712 130 K HN 0.538 nan 8.250 nan 0.000 0.441 131 I N 1.468 122.091 120.570 0.088 0.000 2.404 131 I HA 0.245 4.415 4.170 0.000 0.000 0.293 131 I C -0.708 175.444 176.117 0.057 0.000 0.992 131 I CA -0.726 60.647 61.300 0.121 0.000 1.149 131 I CB 1.895 40.053 38.000 0.263 0.000 1.315 131 I HN 0.017 nan 8.210 nan 0.000 0.446 132 K N 6.666 127.011 120.400 -0.092 0.000 2.464 132 K HA 0.484 4.804 4.320 0.000 0.000 0.253 132 K C -2.707 173.519 176.600 -0.623 0.000 0.933 132 K CA -1.781 54.301 56.287 -0.342 0.000 0.801 132 K CB 2.606 34.921 32.500 -0.308 0.000 1.271 132 K HN 0.181 nan 8.250 nan 0.000 0.430 133 P HA 0.016 nan 4.420 nan 0.000 0.268 133 P C 0.289 177.249 177.300 -0.566 0.000 1.205 133 P CA 0.111 62.445 63.100 -1.276 0.000 0.771 133 P CB 0.578 31.504 31.700 -1.290 0.000 0.858 134 M N 2.838 122.230 119.600 -0.347 0.000 2.358 134 M HA -0.193 4.287 4.480 0.000 0.000 0.264 134 M C 1.599 177.824 176.300 -0.124 0.000 1.064 134 M CA 1.679 56.875 55.300 -0.173 0.000 1.093 134 M CB -0.181 32.398 32.600 -0.036 0.000 1.401 134 M HN 0.269 nan 8.290 nan 0.000 0.440 135 K N -0.818 119.494 120.400 -0.146 0.000 2.283 135 K HA -0.028 4.292 4.320 0.000 0.000 0.202 135 K C 1.346 177.883 176.600 -0.105 0.000 1.048 135 K CA 1.358 57.589 56.287 -0.093 0.000 0.948 135 K CB -0.289 32.162 32.500 -0.081 0.000 0.742 135 K HN 0.338 nan 8.250 nan 0.000 0.458 136 A N 1.057 123.777 122.820 -0.168 0.000 2.390 136 A HA 0.420 4.740 4.320 0.000 0.000 0.232 136 A C 0.839 178.331 177.584 -0.152 0.000 1.233 136 A CA -0.089 51.854 52.037 -0.157 0.000 0.907 136 A CB 0.338 19.218 19.000 -0.201 0.000 0.967 136 A HN 0.271 nan 8.150 nan 0.000 0.512 137 A N 0.992 123.718 122.820 -0.156 0.000 2.621 137 A HA 0.638 4.958 4.320 0.000 0.000 0.329 137 A C 0.646 178.260 177.584 0.051 0.000 1.458 137 A CA 0.137 52.085 52.037 -0.149 0.000 1.052 137 A CB -0.736 18.037 19.000 -0.378 0.000 1.142 137 A HN 1.094 nan 8.150 nan 0.000 0.523 138 A N 1.795 124.648 122.820 0.055 0.000 2.526 138 A HA 0.450 4.770 4.320 0.000 0.000 0.267 138 A C 1.590 179.288 177.584 0.190 0.000 1.095 138 A CA 0.874 52.965 52.037 0.090 0.000 0.775 138 A CB -0.751 18.270 19.000 0.035 0.000 1.036 138 A HN 2.522 nan 8.150 nan 0.000 0.510 139 G N 1.514 110.412 108.800 0.163 0.000 2.176 139 G HA2 -0.213 3.747 3.960 0.000 0.000 0.232 139 G HA3 -0.213 3.747 3.960 0.000 0.000 0.232 139 G C -0.049 174.960 174.900 0.182 0.000 0.986 139 G CA 0.090 45.264 45.100 0.123 0.000 0.643 139 G HN 0.627 nan 8.290 nan 0.000 0.522 140 F N 3.162 123.172 119.950 0.100 0.000 2.384 140 F HA 0.682 5.209 4.527 0.000 0.000 0.338 140 F C 1.088 176.989 175.800 0.169 0.000 1.103 140 F CA 0.118 58.180 58.000 0.103 0.000 1.157 140 F CB 0.902 39.911 39.000 0.014 0.000 1.167 140 F HN 0.409 nan 8.300 nan 0.000 0.529 141 H N 0.008 119.144 119.070 0.109 0.000 3.017 141 H HA 0.443 4.999 4.556 -0.000 0.000 0.346 141 H C -1.539 173.829 175.328 0.066 0.000 1.286 141 H CA -1.228 54.864 56.048 0.072 0.000 1.120 141 H CB 0.381 30.155 29.762 0.021 0.000 1.860 141 H HN 0.257 nan 8.280 nan 0.000 0.542 142 V N 2.662 122.631 119.914 0.091 0.000 2.479 142 V HA 0.017 4.137 4.120 0.000 0.000 0.281 142 V C 1.416 177.518 176.094 0.014 0.000 1.031 142 V CA 0.893 63.208 62.300 0.025 0.000 1.038 142 V CB 0.735 32.597 31.823 0.065 0.000 0.981 142 V HN 0.926 nan 8.190 nan 0.000 0.478 143 S N 3.248 118.900 115.700 -0.079 0.000 2.497 143 S HA 0.552 5.022 4.470 0.000 0.000 0.221 143 S C 0.571 175.174 174.600 0.004 0.000 1.037 143 S CA 0.338 58.510 58.200 -0.047 0.000 0.920 143 S CB 0.508 63.620 63.200 -0.147 0.000 0.800 143 S HN 1.154 nan 8.310 nan 0.000 0.505 144 A N -0.177 122.643 122.820 0.001 0.000 2.594 144 A HA 0.766 5.086 4.320 0.000 0.000 0.295 144 A C 0.319 177.913 177.584 0.017 0.000 1.071 144 A CA -0.241 51.803 52.037 0.012 0.000 0.685 144 A CB 0.624 19.627 19.000 0.005 0.000 1.285 144 A HN 1.697 nan 8.150 nan 0.000 0.405 145 G N 0.313 109.125 108.800 0.020 0.000 2.725 145 G HA2 0.226 4.186 3.960 0.000 0.000 0.220 145 G HA3 0.226 4.186 3.960 0.000 0.000 0.220 145 G C -0.240 174.676 174.900 0.027 0.000 1.357 145 G CA 0.093 45.206 45.100 0.022 0.000 0.866 145 G HN 1.713 nan 8.290 nan 0.000 0.548 146 K N 0.476 120.893 120.400 0.028 0.000 2.339 146 K HA 0.352 4.672 4.320 0.000 0.000 0.286 146 K C 0.517 177.140 176.600 0.039 0.000 1.050 146 K CA -0.243 56.063 56.287 0.032 0.000 0.956 146 K CB 0.491 33.010 32.500 0.031 0.000 0.990 146 K HN 0.640 nan 8.250 nan 0.000 0.475 147 N N 6.035 124.760 118.700 0.042 0.000 2.405 147 N HA 0.092 4.832 4.740 0.000 0.000 0.260 147 N C -1.894 173.646 175.510 0.051 0.000 1.152 147 N CA -1.840 51.239 53.050 0.049 0.000 0.948 147 N CB 1.061 39.579 38.487 0.051 0.000 1.111 147 N HN 0.462 nan 8.380 nan 0.000 0.485 148 P HA -0.005 nan 4.420 nan 0.000 0.217 148 P C 0.437 177.774 177.300 0.061 0.000 1.151 148 P CA 0.679 63.816 63.100 0.062 0.000 0.828 148 P CB 0.202 31.946 31.700 0.074 0.000 0.788 149 I N 0.470 121.080 120.570 0.066 0.000 2.907 149 I HA 0.006 4.176 4.170 0.000 0.000 0.285 149 I C 1.524 177.670 176.117 0.048 0.000 1.189 149 I CA 1.460 62.797 61.300 0.063 0.000 1.376 149 I CB -0.889 37.149 38.000 0.063 0.000 1.420 149 I HN 0.248 nan 8.210 nan 0.000 0.544 150 G N 5.039 113.866 108.800 0.044 0.000 2.229 150 G HA2 -0.171 3.789 3.960 0.000 0.000 0.189 150 G HA3 -0.171 3.789 3.960 0.000 0.000 0.189 150 G C 0.064 174.981 174.900 0.028 0.000 1.000 150 G CA -0.728 44.392 45.100 0.033 0.000 0.663 150 G HN 0.418 nan 8.290 nan 0.000 0.493 151 L N 2.446 123.689 121.223 0.034 0.000 2.371 151 L HA 0.428 4.768 4.340 0.000 0.000 0.272 151 L C -1.768 175.115 176.870 0.022 0.000 1.124 151 L CA -2.038 52.820 54.840 0.030 0.000 0.816 151 L CB 0.992 43.075 42.059 0.040 0.000 1.129 151 L HN -0.068 nan 8.230 nan 0.000 0.448 152 P HA 0.067 nan 4.420 nan 0.000 0.271 152 P C -0.785 176.508 177.300 -0.011 0.000 1.216 152 P CA -0.175 62.920 63.100 -0.008 0.000 0.776 152 P CB 0.819 32.514 31.700 -0.008 0.000 0.881 153 V N 4.642 124.525 119.914 -0.051 0.000 2.370 153 V HA 0.358 4.478 4.120 0.000 0.000 0.279 153 V C 0.771 176.779 176.094 -0.145 0.000 1.029 153 V CA -0.480 61.783 62.300 -0.062 0.000 0.870 153 V CB 0.808 32.600 31.823 -0.052 0.000 0.984 153 V HN 0.468 nan 8.190 nan 0.000 0.451 154 R N 2.798 123.256 120.500 -0.070 0.000 2.346 154 R HA 0.648 4.988 4.340 0.000 0.000 0.311 154 R C 0.325 176.540 176.300 -0.141 0.000 0.983 154 R CA -0.245 55.807 56.100 -0.080 0.000 0.880 154 R CB 1.560 31.891 30.300 0.051 0.000 1.100 154 R HN 0.895 nan 8.270 nan 0.000 0.453 155 G N 0.858 109.598 108.800 -0.099 0.000 2.502 155 G HA2 0.159 4.119 3.960 0.000 0.000 0.305 155 G HA3 0.159 4.119 3.960 0.000 0.000 0.305 155 G C 1.078 175.938 174.900 -0.067 0.000 1.190 155 G CA -0.566 44.553 45.100 0.032 0.000 0.933 155 G HN 0.996 nan 8.290 nan 0.000 0.503 156 C N -0.338 118.947 119.300 -0.025 0.000 2.409 156 C HA -0.056 4.404 4.460 0.000 0.000 0.284 156 C C 1.721 176.765 174.990 0.090 0.000 1.354 156 C CA 0.968 60.013 59.018 0.045 0.000 1.787 156 C CB -0.832 26.943 27.740 0.058 0.000 1.900 156 C HN 0.674 nan 8.230 nan 0.000 0.520 157 D N 0.833 121.275 120.400 0.071 0.000 2.336 157 D HA 0.027 4.667 4.640 0.000 0.000 0.229 157 D C 1.097 177.434 176.300 0.061 0.000 1.061 157 D CA -0.009 54.029 54.000 0.063 0.000 0.875 157 D CB -0.789 40.044 40.800 0.055 0.000 0.904 157 D HN 0.693 nan 8.370 nan 0.000 0.525 158 L N -0.865 120.407 121.223 0.082 0.000 3.865 158 L HA -0.193 4.147 4.340 0.000 0.000 0.408 158 L C -0.529 176.368 176.870 0.043 0.000 1.209 158 L CA 0.801 55.695 54.840 0.091 0.000 0.940 158 L CB -1.320 40.789 42.059 0.084 0.000 1.971 158 L HN 0.168 nan 8.230 nan 0.000 0.899 159 E N 0.542 120.750 120.200 0.014 0.000 2.227 159 E HA 0.511 4.861 4.350 0.000 0.000 0.268 159 E C 0.102 176.661 176.600 -0.069 0.000 0.907 159 E CA -0.935 55.455 56.400 -0.017 0.000 0.786 159 E CB 2.329 32.020 29.700 -0.016 0.000 1.191 159 E HN -0.018 nan 8.360 nan 0.000 0.411 160 I N 1.758 122.282 120.570 -0.076 0.000 2.556 160 I HA 0.049 4.219 4.170 0.000 0.000 0.284 160 I C 1.113 177.111 176.117 -0.198 0.000 1.114 160 I CA 0.329 61.556 61.300 -0.122 0.000 1.418 160 I CB 0.651 38.604 38.000 -0.078 0.000 1.394 160 I HN 0.612 nan 8.210 nan 0.000 0.552 161 A N 4.636 127.249 122.820 -0.346 0.000 2.167 161 A HA 0.634 4.954 4.320 0.000 0.000 0.208 161 A C 0.912 178.285 177.584 -0.352 0.000 1.198 161 A CA 0.710 52.443 52.037 -0.506 0.000 0.863 161 A CB 0.362 18.574 19.000 -1.313 0.000 0.904 161 A HN 0.867 nan 8.150 nan 0.000 0.484 162 G N -0.398 108.246 108.800 -0.260 0.000 2.356 162 G HA2 0.453 4.413 3.960 0.000 0.000 0.281 162 G HA3 0.453 4.413 3.960 0.000 0.000 0.281 162 G C -1.631 173.222 174.900 -0.080 0.000 1.246 162 G CA -0.133 44.885 45.100 -0.136 0.000 0.889 162 G HN 0.696 nan 8.290 nan 0.000 0.486 163 K N -0.892 119.487 120.400 -0.034 0.000 2.464 163 K HA 0.731 5.051 4.320 0.000 0.000 0.253 163 K C -1.047 175.568 176.600 0.025 0.000 0.933 163 K CA -0.898 55.387 56.287 -0.003 0.000 0.801 163 K CB 2.606 35.106 32.500 0.001 0.000 1.271 163 K HN 0.412 nan 8.250 nan 0.000 0.430 164 V N 3.344 123.282 119.914 0.041 0.000 2.470 164 V HA 0.047 4.167 4.120 0.000 0.000 0.276 164 V C 0.804 176.937 176.094 0.065 0.000 1.040 164 V CA -0.194 62.146 62.300 0.067 0.000 1.008 164 V CB 0.823 32.691 31.823 0.074 0.000 0.990 164 V HN 0.758 nan 8.190 nan 0.000 0.477 165 V N -0.067 119.896 119.914 0.080 0.000 3.346 165 V HA 0.580 4.700 4.120 0.000 0.000 0.309 165 V C -0.009 176.138 176.094 0.089 0.000 1.457 165 V CA 0.057 62.400 62.300 0.072 0.000 1.069 165 V CB 0.311 32.172 31.823 0.062 0.000 0.944 165 V HN 0.792 nan 8.190 nan 0.000 0.449 166 D N -0.853 119.622 120.400 0.125 0.000 2.926 166 D HA 0.455 5.095 4.640 0.000 0.000 0.282 166 D C -1.765 174.664 176.300 0.214 0.000 1.201 166 D CA -0.348 53.734 54.000 0.138 0.000 0.735 166 D CB 1.712 42.583 40.800 0.118 0.000 1.257 166 D HN 0.122 nan 8.370 nan 0.000 0.428 167 I N 1.242 121.924 120.570 0.187 0.000 2.436 167 I HA 0.386 4.556 4.170 0.000 0.000 0.289 167 I C -0.774 175.486 176.117 0.239 0.000 1.010 167 I CA -0.657 60.788 61.300 0.241 0.000 1.098 167 I CB 1.505 39.595 38.000 0.150 0.000 1.266 167 I HN 0.220 nan 8.210 nan 0.000 0.434 168 W N 6.466 127.819 121.300 0.088 0.000 2.332 168 W HA 0.528 5.188 4.660 -0.000 0.000 0.306 168 W C -0.480 176.088 176.519 0.082 0.000 1.149 168 W CA -0.406 56.992 57.345 0.087 0.000 1.271 168 W CB 1.040 30.595 29.460 0.158 0.000 1.243 168 W HN 0.020 nan 8.180 nan 0.000 0.459 169 V N 3.769 123.752 119.914 0.116 0.000 2.667 169 V HA 0.204 4.324 4.120 0.000 0.000 0.308 169 V C -0.140 175.936 176.094 -0.030 0.000 1.048 169 V CA -1.028 61.282 62.300 0.018 0.000 0.928 169 V CB 1.973 33.724 31.823 -0.119 0.000 1.004 169 V HN 0.311 nan 8.190 nan 0.000 0.444 170 D N 3.296 123.702 120.400 0.011 0.000 2.316 170 D HA 0.189 4.829 4.640 0.000 0.000 0.245 170 D C 0.837 177.120 176.300 -0.029 0.000 1.171 170 D CA -0.318 53.693 54.000 0.019 0.000 0.856 170 D CB 1.245 42.080 40.800 0.058 0.000 1.090 170 D HN 0.264 nan 8.370 nan 0.000 0.476 171 I N 5.775 126.296 120.570 -0.081 0.000 2.133 171 I HA -0.129 4.041 4.170 0.000 0.000 0.238 171 I C -0.629 175.582 176.117 0.156 0.000 1.074 171 I CA 0.731 61.988 61.300 -0.071 0.000 1.342 171 I CB -2.422 35.524 38.000 -0.091 0.000 1.053 171 I HN 0.426 nan 8.210 nan 0.000 0.404 172 P HA -0.127 nan 4.420 nan 0.000 0.222 172 P C 1.283 178.657 177.300 0.123 0.000 1.147 172 P CA 1.439 64.621 63.100 0.137 0.000 0.790 172 P CB -0.026 31.741 31.700 0.111 0.000 0.780 173 E N -1.185 119.083 120.200 0.113 0.000 2.473 173 E HA 0.058 4.408 4.350 0.000 0.000 0.204 173 E C -0.045 176.625 176.600 0.116 0.000 0.994 173 E CA -0.056 56.400 56.400 0.093 0.000 0.945 173 E CB 0.134 29.873 29.700 0.065 0.000 0.990 173 E HN 0.221 nan 8.360 nan 0.000 0.493 174 Q N 0.434 120.345 119.800 0.186 0.000 2.459 174 Q HA -0.190 4.150 4.340 0.000 0.000 0.322 174 Q C -0.489 175.604 176.000 0.155 0.000 1.427 174 Q CA 0.663 56.631 55.803 0.274 0.000 0.861 174 Q CB -1.503 27.359 28.738 0.206 0.000 1.137 174 Q HN 0.304 nan 8.270 nan 0.000 0.394 175 M N 0.173 119.843 119.600 0.117 0.000 2.326 175 M HA 0.575 5.055 4.480 0.000 0.000 0.306 175 M C -0.786 175.553 176.300 0.066 0.000 1.054 175 M CA -0.399 54.944 55.300 0.071 0.000 0.922 175 M CB 1.736 34.362 32.600 0.044 0.000 1.632 175 M HN 0.263 nan 8.290 nan 0.000 0.436 176 A N 5.005 127.861 122.820 0.060 0.000 2.438 176 A HA 0.331 4.651 4.320 0.000 0.000 0.280 176 A C 0.561 178.157 177.584 0.020 0.000 1.160 176 A CA -0.133 51.946 52.037 0.069 0.000 0.821 176 A CB 0.096 19.136 19.000 0.067 0.000 1.101 176 A HN 1.039 nan 8.150 nan 0.000 0.515 177 R N 1.325 121.846 120.500 0.036 0.000 2.123 177 R HA 0.241 4.581 4.340 0.000 0.000 0.209 177 R C -0.780 175.262 176.300 -0.429 0.000 1.078 177 R CA 0.926 56.919 56.100 -0.179 0.000 1.028 177 R CB 0.241 30.496 30.300 -0.076 0.000 0.939 177 R HN 0.689 nan 8.270 nan 0.000 0.463 178 F N -0.125 119.875 119.950 0.082 0.000 2.613 178 F HA 0.423 4.950 4.527 0.000 0.000 0.310 178 F C -0.511 175.338 175.800 0.082 0.000 1.085 178 F CA -0.897 57.114 58.000 0.018 0.000 0.945 178 F CB 1.440 40.354 39.000 -0.143 0.000 1.298 178 F HN -0.292 nan 8.300 nan 0.000 0.455 179 L N 1.754 123.129 121.223 0.254 0.000 2.282 179 L HA 0.410 4.750 4.340 0.000 0.000 0.288 179 L C -0.153 176.805 176.870 0.146 0.000 1.033 179 L CA -0.533 54.429 54.840 0.203 0.000 0.807 179 L CB 1.621 43.769 42.059 0.147 0.000 1.209 179 L HN 0.667 nan 8.230 nan 0.000 0.423 180 E N 3.099 123.416 120.200 0.197 0.000 2.194 180 E HA 0.375 4.725 4.350 0.000 0.000 0.284 180 E C -1.356 175.311 176.600 0.113 0.000 1.035 180 E CA -0.509 55.965 56.400 0.124 0.000 0.836 180 E CB 1.300 31.203 29.700 0.338 0.000 1.070 180 E HN 0.300 nan 8.360 nan 0.000 0.401 181 V N 4.664 124.621 119.914 0.073 0.000 2.555 181 V HA 0.246 4.366 4.120 0.000 0.000 0.302 181 V C -0.254 175.871 176.094 0.051 0.000 1.038 181 V CA -0.738 61.607 62.300 0.074 0.000 0.887 181 V CB 1.747 33.636 31.823 0.111 0.000 0.991 181 V HN 0.755 nan 8.190 nan 0.000 0.434 182 E N 3.937 124.158 120.200 0.035 0.000 2.109 182 E HA 0.493 4.843 4.350 0.000 0.000 0.278 182 E C -0.892 175.705 176.600 -0.005 0.000 0.954 182 E CA -0.380 56.031 56.400 0.018 0.000 0.779 182 E CB 1.121 30.832 29.700 0.018 0.000 1.093 182 E HN 0.527 nan 8.360 nan 0.000 0.401 183 L N 3.251 124.471 121.223 -0.004 0.000 2.490 183 L HA 0.221 4.561 4.340 0.000 0.000 0.245 183 L C 1.738 178.594 176.870 -0.024 0.000 1.185 183 L CA -0.246 54.581 54.840 -0.022 0.000 0.813 183 L CB 0.281 42.341 42.059 0.002 0.000 1.233 183 L HN 0.519 nan 8.230 nan 0.000 0.489 184 K N 0.461 120.843 120.400 -0.031 0.000 2.209 184 K HA -0.182 4.138 4.320 0.000 0.000 0.204 184 K C 1.151 177.742 176.600 -0.014 0.000 1.048 184 K CA 1.821 58.093 56.287 -0.025 0.000 0.940 184 K CB 0.001 32.485 32.500 -0.026 0.000 0.729 184 K HN 0.752 nan 8.250 nan 0.000 0.451 185 D N -1.823 118.571 120.400 -0.010 0.000 2.349 185 D HA 0.104 4.744 4.640 0.000 0.000 0.214 185 D C 1.122 177.419 176.300 -0.006 0.000 1.063 185 D CA 0.621 54.617 54.000 -0.007 0.000 0.847 185 D CB 0.385 41.182 40.800 -0.006 0.000 0.933 185 D HN 0.336 nan 8.370 nan 0.000 0.513 186 G N 0.268 109.065 108.800 -0.005 0.000 2.213 186 G HA2 -0.266 3.694 3.960 0.000 0.000 0.236 186 G HA3 -0.266 3.694 3.960 0.000 0.000 0.236 186 G C 0.397 175.297 174.900 0.001 0.000 0.991 186 G CA 0.304 45.403 45.100 -0.001 0.000 0.629 186 G HN 0.844 nan 8.290 nan 0.000 0.517 187 S N 0.521 116.219 115.700 -0.003 0.000 2.592 187 S HA 0.683 5.153 4.470 0.000 0.000 0.271 187 S C 0.389 174.988 174.600 -0.001 0.000 1.326 187 S CA 0.821 59.018 58.200 -0.006 0.000 1.024 187 S CB 1.734 64.925 63.200 -0.015 0.000 0.921 187 S HN 1.603 nan 8.310 nan 0.000 0.527 188 T N 0.150 114.703 114.554 -0.003 0.000 2.950 188 T HA 0.771 5.121 4.350 0.000 0.000 0.288 188 T C -0.573 174.106 174.700 -0.034 0.000 1.035 188 T CA -1.118 60.983 62.100 0.002 0.000 1.028 188 T CB 1.019 69.902 68.868 0.025 0.000 1.109 188 T HN 0.697 nan 8.240 nan 0.000 0.514 189 R N 0.450 120.928 120.500 -0.038 0.000 2.774 189 R HA 0.508 4.848 4.340 0.000 0.000 0.272 189 R C -1.013 175.199 176.300 -0.147 0.000 1.000 189 R CA -0.863 55.178 56.100 -0.099 0.000 0.906 189 R CB 1.947 32.220 30.300 -0.044 0.000 1.227 189 R HN 0.661 nan 8.270 nan 0.000 0.468 190 L N 2.381 123.441 121.223 -0.273 0.000 2.325 190 L HA 0.523 4.863 4.340 0.000 0.000 0.279 190 L C -0.185 176.632 176.870 -0.087 0.000 1.054 190 L CA -0.676 53.954 54.840 -0.350 0.000 0.804 190 L CB 0.922 42.488 42.059 -0.821 0.000 1.200 190 L HN 0.260 nan 8.230 nan 0.000 0.436 191 L N 4.873 126.146 121.223 0.083 0.000 2.349 191 L HA 0.430 4.770 4.340 0.000 0.000 0.278 191 L C -2.249 174.770 176.870 0.248 0.000 0.996 191 L CA -1.905 53.022 54.840 0.146 0.000 0.825 191 L CB 2.521 44.652 42.059 0.120 0.000 1.243 191 L HN 0.286 nan 8.230 nan 0.000 0.412 192 P HA 0.002 nan 4.420 nan 0.000 0.266 192 P C 0.394 177.629 177.300 -0.109 0.000 1.195 192 P CA -0.382 62.642 63.100 -0.127 0.000 0.768 192 P CB 0.709 32.339 31.700 -0.117 0.000 0.838 193 M N 2.120 121.597 119.600 -0.204 0.000 2.549 193 M HA -0.093 4.387 4.480 0.000 0.000 0.260 193 M C 1.264 177.523 176.300 -0.067 0.000 1.076 193 M CA 1.643 56.888 55.300 -0.092 0.000 1.090 193 M CB -0.865 31.674 32.600 -0.103 0.000 1.418 193 M HN 0.246 nan 8.290 nan 0.000 0.486 194 Q N -1.554 118.192 119.800 -0.090 0.000 2.356 194 Q HA 0.190 4.530 4.340 0.000 0.000 0.205 194 Q C 0.642 176.625 176.000 -0.028 0.000 0.901 194 Q CA 0.475 56.245 55.803 -0.055 0.000 0.938 194 Q CB 0.433 29.130 28.738 -0.069 0.000 1.081 194 Q HN 0.423 nan 8.270 nan 0.000 0.517 195 M N 0.556 120.142 119.600 -0.023 0.000 2.496 195 M HA 0.201 4.681 4.480 0.000 0.000 0.330 195 M C 0.102 176.414 176.300 0.020 0.000 1.133 195 M CA -0.192 55.105 55.300 -0.004 0.000 0.964 195 M CB 0.677 33.268 32.600 -0.014 0.000 1.401 195 M HN -0.167 nan 8.290 nan 0.000 0.520 196 V N -2.062 117.871 119.914 0.031 0.000 2.789 196 V HA 0.620 4.740 4.120 0.000 0.000 0.311 196 V C -0.591 175.544 176.094 0.068 0.000 1.073 196 V CA -0.951 61.386 62.300 0.062 0.000 0.921 196 V CB 3.029 34.893 31.823 0.069 0.000 1.009 196 V HN 0.158 nan 8.190 nan 0.000 0.426 197 K N 2.929 123.390 120.400 0.101 0.000 2.316 197 K HA 0.598 4.918 4.320 0.000 0.000 0.267 197 K C -1.081 175.573 176.600 0.091 0.000 1.025 197 K CA -0.579 55.763 56.287 0.091 0.000 0.896 197 K CB 1.826 34.389 32.500 0.104 0.000 1.124 197 K HN 0.762 nan 8.250 nan 0.000 0.451 198 V N 5.500 125.453 119.914 0.065 0.000 2.387 198 V HA 0.087 4.207 4.120 0.000 0.000 0.260 198 V C 0.401 176.525 176.094 0.049 0.000 1.054 198 V CA -0.234 62.102 62.300 0.060 0.000 0.967 198 V CB 0.668 32.521 31.823 0.051 0.000 1.036 198 V HN 0.755 nan 8.190 nan 0.000 0.481 199 Q N 2.470 122.302 119.800 0.053 0.000 2.293 199 Q HA 0.349 4.689 4.340 0.000 0.000 0.216 199 Q C 1.284 177.305 176.000 0.034 0.000 1.003 199 Q CA -0.071 55.755 55.803 0.039 0.000 0.995 199 Q CB 1.198 29.960 28.738 0.040 0.000 1.172 199 Q HN 0.781 nan 8.270 nan 0.000 0.518 200 S N -0.250 115.466 115.700 0.026 0.000 2.425 200 S HA -0.076 4.394 4.470 0.000 0.000 0.225 200 S C 0.913 175.527 174.600 0.025 0.000 1.024 200 S CA 1.064 59.278 58.200 0.023 0.000 0.951 200 S CB -0.127 63.083 63.200 0.017 0.000 0.796 200 S HN 0.723 nan 8.310 nan 0.000 0.498 201 N N 1.390 120.105 118.700 0.025 0.000 2.170 201 N HA 0.196 4.936 4.740 0.000 0.000 0.222 201 N C -0.042 175.486 175.510 0.031 0.000 1.218 201 N CA -0.531 52.533 53.050 0.025 0.000 0.889 201 N CB 0.253 38.751 38.487 0.019 0.000 1.083 201 N HN 0.739 nan 8.380 nan 0.000 0.520 202 R N -2.024 118.501 120.500 0.041 0.000 2.828 202 R HA 0.445 4.785 4.340 0.000 0.000 0.280 202 R C -2.362 173.982 176.300 0.073 0.000 1.020 202 R CA -0.854 55.278 56.100 0.053 0.000 0.855 202 R CB 0.380 30.718 30.300 0.063 0.000 1.278 202 R HN -0.189 nan 8.270 nan 0.000 0.495 203 V N 1.765 121.726 119.914 0.080 0.000 2.417 203 V HA 0.355 4.475 4.120 0.000 0.000 0.291 203 V C -0.932 175.240 176.094 0.131 0.000 1.024 203 V CA -0.602 61.759 62.300 0.103 0.000 0.861 203 V CB 1.252 33.128 31.823 0.088 0.000 0.985 203 V HN 0.739 nan 8.190 nan 0.000 0.436 204 H N 3.725 122.831 119.070 0.061 0.000 2.476 204 H HA 0.671 5.227 4.556 0.000 0.000 0.328 204 H C -0.931 174.452 175.328 0.093 0.000 1.073 204 H CA -0.382 55.709 56.048 0.071 0.000 1.229 204 H CB 1.691 31.483 29.762 0.049 0.000 1.432 204 H HN 0.399 nan 8.280 nan 0.000 0.477 205 V N 6.721 126.475 119.914 -0.266 0.000 2.326 205 V HA 0.071 4.191 4.120 0.000 0.000 0.281 205 V C 1.111 177.084 176.094 -0.202 0.000 1.015 205 V CA -0.621 61.626 62.300 -0.088 0.000 0.823 205 V CB 1.118 33.010 31.823 0.115 0.000 1.009 205 V HN 0.943 nan 8.190 nan 0.000 0.436 206 N N 4.057 122.740 118.700 -0.028 0.000 2.300 206 N HA -0.106 4.634 4.740 0.000 0.000 0.179 206 N C 1.776 177.291 175.510 0.009 0.000 1.016 206 N CA 1.315 54.397 53.050 0.055 0.000 0.876 206 N CB 0.408 38.972 38.487 0.129 0.000 0.979 206 N HN 0.738 nan 8.380 nan 0.000 0.432 207 A N 1.212 124.019 122.820 -0.022 0.000 1.898 207 A HA 0.115 4.435 4.320 0.000 0.000 0.216 207 A C 1.107 178.645 177.584 -0.077 0.000 1.181 207 A CA 0.685 52.690 52.037 -0.053 0.000 0.620 207 A CB -0.117 18.840 19.000 -0.072 0.000 0.819 207 A HN 0.252 nan 8.150 nan 0.000 0.442 208 L N 0.525 121.688 121.223 -0.099 0.000 2.346 208 L HA 0.390 4.730 4.340 0.000 0.000 0.274 208 L C 0.101 177.029 176.870 0.098 0.000 1.007 208 L CA -0.783 53.993 54.840 -0.106 0.000 0.818 208 L CB 2.135 43.926 42.059 -0.447 0.000 1.284 208 L HN 0.294 nan 8.230 nan 0.000 0.424 209 S N -0.462 115.317 115.700 0.130 0.000 2.610 209 S HA 0.164 4.634 4.470 0.000 0.000 0.273 209 S C 1.163 175.970 174.600 0.346 0.000 1.274 209 S CA -0.191 58.121 58.200 0.187 0.000 1.023 209 S CB 1.602 64.867 63.200 0.108 0.000 0.962 209 S HN 0.753 nan 8.310 nan 0.000 0.523 210 S N 0.927 116.767 115.700 0.232 0.000 2.380 210 S HA -0.260 4.210 4.470 0.000 0.000 0.229 210 S C 1.298 176.027 174.600 0.214 0.000 1.043 210 S CA 1.531 59.803 58.200 0.120 0.000 1.038 210 S CB -1.061 62.119 63.200 -0.033 0.000 0.872 210 S HN 0.922 nan 8.310 nan 0.000 0.456 211 D N 1.142 121.643 120.400 0.168 0.000 2.378 211 D HA -0.005 4.635 4.640 0.000 0.000 0.227 211 D C 1.477 177.885 176.300 0.180 0.000 1.012 211 D CA 0.378 54.461 54.000 0.138 0.000 0.905 211 D CB -0.233 40.621 40.800 0.090 0.000 0.895 211 D HN 0.482 nan 8.370 nan 0.000 0.532 212 L N -1.227 120.152 121.223 0.259 0.000 2.664 212 L HA 0.190 4.530 4.340 0.000 0.000 0.233 212 L C 1.491 178.515 176.870 0.256 0.000 1.113 212 L CA -0.285 54.695 54.840 0.233 0.000 0.896 212 L CB 0.005 42.156 42.059 0.153 0.000 1.163 212 L HN -0.196 nan 8.230 nan 0.000 0.497 213 F N 0.792 120.797 119.950 0.092 0.000 2.216 213 F HA -0.181 4.346 4.527 -0.000 0.000 0.300 213 F C 2.555 178.346 175.800 -0.014 0.000 1.085 213 F CA 1.319 59.350 58.000 0.053 0.000 1.326 213 F CB -0.499 38.513 39.000 0.020 0.000 1.027 213 F HN 0.067 nan 8.300 nan 0.000 0.497 214 A N -0.028 122.896 122.820 0.174 0.000 2.019 214 A HA -0.045 4.275 4.320 0.000 0.000 0.219 214 A C 2.540 180.095 177.584 -0.049 0.000 1.164 214 A CA 1.610 53.678 52.037 0.051 0.000 0.644 214 A CB -1.503 17.528 19.000 0.052 0.000 0.805 214 A HN 0.394 nan 8.150 nan 0.000 0.449 215 G N -0.198 108.571 108.800 -0.051 0.000 2.448 215 G HA2 0.070 4.030 3.960 0.000 0.000 0.218 215 G HA3 0.070 4.030 3.960 0.000 0.000 0.218 215 G C 0.718 175.173 174.900 -0.741 0.000 1.135 215 G CA 0.142 45.124 45.100 -0.197 0.000 0.784 215 G HN 0.491 nan 8.290 nan 0.000 0.543 216 I N 3.154 123.276 120.570 -0.748 0.000 2.943 216 I HA 0.015 4.185 4.170 0.000 0.000 0.296 216 I C -1.750 174.046 176.117 -0.535 0.000 1.220 216 I CA -1.271 59.542 61.300 -0.811 0.000 1.409 216 I CB 0.424 38.215 38.000 -0.348 0.000 1.374 216 I HN 0.022 nan 8.210 nan 0.000 0.545 217 P HA 0.007 nan 4.420 nan 0.000 0.265 217 P C -0.223 176.903 177.300 -0.289 0.000 1.187 217 P CA -0.095 62.791 63.100 -0.358 0.000 0.766 217 P CB 0.242 31.728 31.700 -0.358 0.000 0.820 218 T N 0.098 114.513 114.554 -0.232 0.000 2.918 218 T HA 0.660 5.010 4.350 0.000 0.000 0.283 218 T C 0.596 175.180 174.700 -0.194 0.000 1.001 218 T CA -0.920 61.064 62.100 -0.194 0.000 1.041 218 T CB 0.507 69.291 68.868 -0.141 0.000 1.028 218 T HN 0.358 nan 8.240 nan 0.000 0.511 219 I N -0.172 120.288 120.570 -0.183 0.000 2.428 219 I HA 0.436 4.607 4.170 0.000 0.000 0.296 219 I C 1.334 177.392 176.117 -0.098 0.000 0.985 219 I CA -1.254 59.950 61.300 -0.160 0.000 1.260 219 I CB 1.416 39.303 38.000 -0.188 0.000 1.389 219 I HN 0.829 nan 8.210 nan 0.000 0.484 220 K N 2.861 123.213 120.400 -0.080 0.000 2.217 220 K HA 0.021 4.341 4.320 0.000 0.000 0.202 220 K C 0.701 177.284 176.600 -0.029 0.000 1.051 220 K CA 0.673 56.928 56.287 -0.053 0.000 0.952 220 K CB -0.002 32.469 32.500 -0.050 0.000 0.736 220 K HN 0.652 nan 8.250 nan 0.000 0.453 221 S N 1.068 116.759 115.700 -0.014 0.000 2.532 221 S HA 0.350 4.820 4.470 0.000 0.000 0.299 221 S C -2.403 172.231 174.600 0.056 0.000 1.105 221 S CA -1.717 56.491 58.200 0.013 0.000 1.018 221 S CB 1.858 65.067 63.200 0.015 0.000 1.021 221 S HN -0.067 nan 8.310 nan 0.000 0.483 222 P HA 0.101 nan 4.420 nan 0.000 0.244 222 P C 0.694 178.093 177.300 0.165 0.000 1.211 222 P CA 0.631 63.809 63.100 0.130 0.000 0.760 222 P CB -0.338 31.402 31.700 0.068 0.000 0.961 223 T N -5.689 108.930 114.554 0.110 0.000 3.087 223 T HA 0.288 4.638 4.350 0.000 0.000 0.283 223 T C 0.254 174.962 174.700 0.014 0.000 0.956 223 T CA -0.287 61.771 62.100 -0.070 0.000 0.894 223 T CB 0.391 69.200 68.868 -0.100 0.000 1.160 223 T HN -0.012 nan 8.240 nan 0.000 0.532 224 E N 0.836 121.170 120.200 0.223 0.000 2.393 224 E HA 0.661 5.011 4.350 0.000 0.000 0.273 224 E C -1.524 175.207 176.600 0.218 0.000 0.918 224 E CA -1.178 55.353 56.400 0.218 0.000 0.773 224 E CB 3.137 32.889 29.700 0.086 0.000 1.275 224 E HN 0.186 nan 8.360 nan 0.000 0.451 225 V N -0.801 119.187 119.914 0.123 0.000 2.841 225 V HA 0.592 4.712 4.120 0.000 0.000 0.310 225 V C -0.126 175.956 176.094 -0.020 0.000 1.090 225 V CA -1.059 61.203 62.300 -0.064 0.000 0.930 225 V CB 1.378 33.048 31.823 -0.254 0.000 1.014 225 V HN 0.871 nan 8.190 nan 0.000 0.425 226 T N 0.086 114.607 114.554 -0.054 0.000 2.952 226 T HA 0.654 5.004 4.350 0.000 0.000 0.286 226 T C 1.022 175.710 174.700 -0.021 0.000 1.024 226 T CA -0.764 61.322 62.100 -0.023 0.000 1.029 226 T CB 1.651 70.500 68.868 -0.032 0.000 1.094 226 T HN 0.465 nan 8.240 nan 0.000 0.515 227 L N 0.465 121.693 121.223 0.008 0.000 2.079 227 L HA -0.063 4.277 4.340 0.000 0.000 0.210 227 L C 2.503 179.379 176.870 0.010 0.000 1.081 227 L CA 1.024 55.878 54.840 0.024 0.000 0.752 227 L CB -0.736 41.342 42.059 0.032 0.000 0.896 227 L HN 0.605 nan 8.230 nan 0.000 0.433 228 L N -0.133 121.080 121.223 -0.015 0.000 2.056 228 L HA -0.190 4.150 4.340 0.000 0.000 0.207 228 L C 2.419 179.199 176.870 -0.150 0.000 1.078 228 L CA 1.758 56.567 54.840 -0.051 0.000 0.749 228 L CB -0.311 41.706 42.059 -0.071 0.000 0.901 228 L HN 0.194 nan 8.230 nan 0.000 0.433 229 E N -0.796 119.310 120.200 -0.156 0.000 2.152 229 E HA -0.177 4.173 4.350 0.000 0.000 0.192 229 E C 2.004 178.496 176.600 -0.180 0.000 0.983 229 E CA 1.003 57.273 56.400 -0.217 0.000 0.818 229 E CB -0.066 29.502 29.700 -0.219 0.000 0.758 229 E HN 0.602 nan 8.360 nan 0.000 0.467 230 E N 0.965 121.107 120.200 -0.097 0.000 2.051 230 E HA -0.204 4.146 4.350 0.000 0.000 0.192 230 E C 1.569 178.197 176.600 0.047 0.000 0.991 230 E CA 1.216 57.625 56.400 0.015 0.000 0.799 230 E CB -0.032 29.737 29.700 0.114 0.000 0.748 230 E HN 0.151 nan 8.360 nan 0.000 0.449 231 D N 0.395 120.813 120.400 0.031 0.000 2.117 231 D HA -0.102 4.538 4.640 0.000 0.000 0.197 231 D C 1.721 178.066 176.300 0.075 0.000 0.987 231 D CA 1.072 55.126 54.000 0.090 0.000 0.829 231 D CB 0.114 41.005 40.800 0.151 0.000 0.961 231 D HN -0.011 nan 8.370 nan 0.000 0.460 232 K N -0.340 119.988 120.400 -0.121 0.000 2.148 232 K HA -0.013 4.307 4.320 0.000 0.000 0.204 232 K C 2.039 178.581 176.600 -0.097 0.000 1.050 232 K CA 0.602 56.706 56.287 -0.305 0.000 0.942 232 K CB 0.146 32.256 32.500 -0.650 0.000 0.724 232 K HN 0.236 nan 8.250 nan 0.000 0.446 233 I N 0.195 120.718 120.570 -0.080 0.000 2.296 233 I HA -0.263 3.907 4.170 0.000 0.000 0.242 233 I C 2.307 178.478 176.117 0.089 0.000 1.087 233 I CA 0.694 61.975 61.300 -0.031 0.000 1.393 233 I CB -0.246 37.696 38.000 -0.095 0.000 1.093 233 I HN 0.184 nan 8.210 nan 0.000 0.421 234 C N 1.067 120.434 119.300 0.111 0.000 2.429 234 C HA -0.086 4.374 4.460 0.000 0.000 0.277 234 C C 2.960 178.014 174.990 0.107 0.000 1.262 234 C CA 0.962 60.047 59.018 0.111 0.000 1.733 234 C CB -1.752 26.049 27.740 0.101 0.000 2.010 234 C HN 0.676 nan 8.230 nan 0.000 0.483 235 G N -0.959 107.924 108.800 0.139 0.000 2.480 235 G HA2 -0.308 3.652 3.960 0.000 0.000 0.216 235 G HA3 -0.308 3.652 3.960 0.000 0.000 0.216 235 G C 1.404 176.407 174.900 0.171 0.000 1.200 235 G CA 1.174 46.378 45.100 0.173 0.000 0.782 235 G HN 0.568 nan 8.290 nan 0.000 0.554 236 Y N 1.110 121.448 120.300 0.063 0.000 2.128 236 Y HA -0.182 4.368 4.550 -0.000 0.000 0.284 236 Y C 2.917 178.819 175.900 0.003 0.000 1.154 236 Y CA 1.992 60.113 58.100 0.035 0.000 1.149 236 Y CB -0.344 38.104 38.460 -0.021 0.000 0.976 236 Y HN 0.041 nan 8.280 nan 0.000 0.505 237 V N 0.292 120.286 119.914 0.134 0.000 2.343 237 V HA -0.317 3.803 4.120 0.000 0.000 0.247 237 V C 2.645 178.701 176.094 -0.063 0.000 1.051 237 V CA 1.779 64.081 62.300 0.003 0.000 1.036 237 V CB -1.537 30.305 31.823 0.031 0.000 0.654 237 V HN 0.579 nan 8.190 nan 0.000 0.451 238 A N 0.572 123.380 122.820 -0.020 0.000 1.933 238 A HA -0.073 4.247 4.320 0.000 0.000 0.218 238 A C 2.391 179.942 177.584 -0.056 0.000 1.175 238 A CA 1.768 53.787 52.037 -0.030 0.000 0.628 238 A CB -1.131 17.868 19.000 -0.001 0.000 0.814 238 A HN 0.539 nan 8.150 nan 0.000 0.444 239 G N -0.572 108.201 108.800 -0.046 0.000 2.470 239 G HA2 0.040 4.000 3.960 0.000 0.000 0.220 239 G HA3 0.040 4.000 3.960 0.000 0.000 0.220 239 G C 1.429 176.301 174.900 -0.048 0.000 1.121 239 G CA 1.154 46.253 45.100 -0.002 0.000 0.766 239 G HN 0.689 nan 8.290 nan 0.000 0.553 240 G N 1.091 109.811 108.800 -0.132 0.000 2.450 240 G HA2 -0.181 3.779 3.960 0.000 0.000 0.220 240 G HA3 -0.181 3.779 3.960 0.000 0.000 0.220 240 G C 1.748 176.590 174.900 -0.097 0.000 1.130 240 G CA 0.682 45.705 45.100 -0.128 0.000 0.760 240 G HN 0.444 nan 8.290 nan 0.000 0.557 241 L N -0.507 120.651 121.223 -0.109 0.000 2.081 241 L HA -0.122 4.218 4.340 0.000 0.000 0.212 241 L C 2.825 179.607 176.870 -0.147 0.000 1.080 241 L CA 1.853 56.630 54.840 -0.103 0.000 0.754 241 L CB -0.239 41.763 42.059 -0.096 0.000 0.893 241 L HN 0.386 nan 8.230 nan 0.000 0.433 242 M N -2.483 116.958 119.600 -0.265 0.000 2.615 242 M HA -0.057 4.423 4.480 0.000 0.000 0.262 242 M C 1.701 177.779 176.300 -0.370 0.000 1.198 242 M CA 0.994 56.054 55.300 -0.400 0.000 1.165 242 M CB 0.307 32.480 32.600 -0.711 0.000 1.310 242 M HN 0.016 nan 8.290 nan 0.000 0.494 243 Y N -0.248 120.015 120.300 -0.063 0.000 2.503 243 Y HA 0.382 4.932 4.550 0.000 0.000 0.278 243 Y C 2.351 178.216 175.900 -0.058 0.000 1.111 243 Y CA 0.600 58.663 58.100 -0.063 0.000 1.270 243 Y CB -0.482 37.925 38.460 -0.089 0.000 1.063 243 Y HN 0.333 nan 8.280 nan 0.000 0.548 244 A N -0.220 122.630 122.820 0.050 0.000 2.195 244 A HA 0.295 4.615 4.320 0.000 0.000 0.210 244 A C 2.361 179.958 177.584 0.022 0.000 1.165 244 A CA 0.803 52.856 52.037 0.027 0.000 0.806 244 A CB -0.769 18.228 19.000 -0.005 0.000 0.847 244 A HN 0.281 nan 8.150 nan 0.000 0.482 245 A N 1.640 124.463 122.820 0.004 0.000 1.923 245 A HA -0.228 4.092 4.320 0.000 0.000 0.222 245 A C 0.259 177.853 177.584 0.016 0.000 1.258 245 A CA 2.425 54.461 52.037 -0.002 0.000 0.670 245 A CB -1.976 17.012 19.000 -0.020 0.000 0.834 245 A HN 0.486 nan 8.150 nan 0.000 0.470 246 P HA -0.079 nan 4.420 nan 0.000 0.225 246 P C 0.730 178.048 177.300 0.030 0.000 1.148 246 P CA 1.528 64.645 63.100 0.028 0.000 0.779 246 P CB -0.067 31.654 31.700 0.034 0.000 0.780 247 K N -1.427 118.993 120.400 0.034 0.000 2.358 247 K HA 0.120 4.440 4.320 0.000 0.000 0.197 247 K C 0.899 177.525 176.600 0.042 0.000 1.025 247 K CA -0.213 56.098 56.287 0.039 0.000 1.104 247 K CB 0.333 32.861 32.500 0.047 0.000 0.855 247 K HN -0.048 nan 8.250 nan 0.000 0.531 248 R N 1.653 122.175 120.500 0.037 0.000 2.254 248 R HA 0.178 4.518 4.340 0.000 0.000 0.318 248 R C -0.621 175.705 176.300 0.043 0.000 1.031 248 R CA -0.176 55.950 56.100 0.044 0.000 0.905 248 R CB 0.533 30.854 30.300 0.036 0.000 1.050 248 R HN -0.116 nan 8.270 nan 0.000 0.456 249 K N 1.511 121.943 120.400 0.055 0.000 2.393 249 K HA 0.419 4.739 4.320 0.000 0.000 0.241 249 K C -0.518 176.109 176.600 0.046 0.000 1.055 249 K CA -0.935 55.379 56.287 0.046 0.000 0.951 249 K CB 1.620 34.148 32.500 0.046 0.000 1.285 249 K HN 0.453 nan 8.250 nan 0.000 0.500 250 S N 0.000 115.720 115.700 0.033 0.000 2.498 250 S HA 0.000 4.470 4.470 0.000 0.000 0.327 250 S CA 0.000 58.213 58.200 0.022 0.000 1.107 250 S CB 0.000 63.208 63.200 0.014 0.000 0.593 250 S HN 0.000 nan 8.310 nan 0.000 0.517