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 3fjg_1_A DATA FIRST_RESID 21 DATA SEQUENCE DVNLYGPGGP HTALKDIANK YSEKTGVKVN VNFGPQATWF EKAKKDADIL DATA SEQUENCE FGASDQSALA IASDFGKDFN VSKIKPLYFR EAIILTQKGN PLKIKGLKDL DATA SEQUENCE ANKKVRIVVP EGAGKSNTSG TGVWEDMIGR TQDIKTIQNF RNNIVAFVPN DATA SEQUENCE SGSARKLFAQ DQADAWITWI DWSKSNPDIG TAVAIEKDLV VYRTFNVIAK DATA SEQUENCE EGASKETQDF IAYLSSKEAK EIFKKYGWRE H 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 21 D HA 0.000 nan 4.640 nan 0.000 0.175 21 D C 0.000 176.278 176.300 -0.037 0.000 2.045 21 D CA 0.000 53.981 54.000 -0.032 0.000 0.868 21 D CB 0.000 40.786 40.800 -0.024 0.000 0.688 22 V N 3.387 123.253 119.914 -0.079 0.000 2.364 22 V HA 0.410 4.467 4.120 -0.105 0.000 0.272 22 V C -0.032 175.994 176.094 -0.113 0.000 1.036 22 V CA -0.551 61.693 62.300 -0.093 0.000 0.880 22 V CB 0.994 32.715 31.823 -0.169 0.000 0.991 22 V HN 0.388 nan 8.190 nan 0.000 0.460 23 N N 5.125 123.804 118.700 -0.036 0.000 2.444 23 N HA 0.532 5.209 4.740 -0.105 0.000 0.262 23 N C -0.984 174.511 175.510 -0.025 0.000 0.974 23 N CA -0.453 52.564 53.050 -0.055 0.000 0.933 23 N CB 2.262 40.789 38.487 0.067 0.000 1.137 23 N HN 0.372 nan 8.380 nan 0.000 0.498 24 L N 2.815 123.952 121.223 -0.142 0.000 2.331 24 L HA 0.504 4.781 4.340 -0.105 0.000 0.275 24 L C -0.708 175.984 176.870 -0.297 0.000 1.022 24 L CA -0.537 54.303 54.840 -0.001 0.000 0.812 24 L CB 0.660 42.830 42.059 0.186 0.000 1.257 24 L HN 0.396 nan 8.230 nan 0.000 0.435 25 Y N 0.497 120.662 120.300 -0.225 0.000 2.477 25 Y HA 0.826 5.312 4.550 -0.106 0.000 0.347 25 Y C 0.543 175.647 175.900 -1.328 0.000 0.981 25 Y CA -0.647 56.951 58.100 -0.836 0.000 1.033 25 Y CB 2.597 40.379 38.460 -1.130 0.000 1.245 25 Y HN 0.672 nan 8.280 nan 0.000 0.455 26 G N 1.942 109.876 108.800 -1.442 0.000 2.349 26 G HA2 0.400 4.297 3.960 -0.105 0.000 0.294 26 G HA3 0.400 4.297 3.960 -0.105 0.000 0.294 26 G C -3.472 171.280 174.900 -0.246 0.000 1.380 26 G CA -1.218 43.016 45.100 -1.443 0.000 0.811 26 G HN 0.231 nan 8.290 nan 0.000 0.519 27 P HA 0.364 nan 4.420 nan 0.000 0.274 27 P C 0.745 178.423 177.300 0.629 0.000 1.237 27 P CA 0.211 63.608 63.100 0.494 0.000 0.793 27 P CB 0.854 32.837 31.700 0.471 0.000 0.977 28 G N -0.414 108.756 108.800 0.618 0.000 2.554 28 G HA2 0.365 4.261 3.960 -0.105 0.000 0.238 28 G HA3 0.365 4.261 3.960 -0.105 0.000 0.238 28 G C 0.793 175.991 174.900 0.495 0.000 1.259 28 G CA 0.433 45.800 45.100 0.445 0.000 0.843 28 G HN 0.819 nan 8.290 nan 0.000 0.582 29 G N 1.828 110.774 108.800 0.244 0.000 2.163 29 G HA2 -0.157 3.740 3.960 -0.105 0.000 0.207 29 G HA3 -0.157 3.740 3.960 -0.105 0.000 0.207 29 G C -1.038 173.859 174.900 -0.004 0.000 2.263 29 G CA 0.390 45.424 45.100 -0.111 0.000 1.616 29 G HN 0.670 nan 8.290 nan 0.000 0.521 30 P HA -0.010 nan 4.420 nan 0.000 0.230 30 P C 1.494 178.513 177.300 -0.467 0.000 1.158 30 P CA 1.641 64.659 63.100 -0.137 0.000 0.769 30 P CB -0.558 31.165 31.700 0.038 0.000 0.807 31 H N 0.467 119.314 119.070 -0.373 0.000 2.387 31 H HA -0.093 4.398 4.556 -0.107 0.000 0.299 31 H C 1.289 176.239 175.328 -0.631 0.000 1.099 31 H CA 2.211 57.940 56.048 -0.531 0.000 1.315 31 H CB -1.726 27.691 29.762 -0.574 0.000 1.380 31 H HN 0.135 nan 8.280 nan 0.000 0.513 32 T N -0.318 113.353 114.554 -1.471 0.000 2.674 32 T HA -0.044 4.243 4.350 -0.105 0.000 0.265 32 T C 2.465 176.478 174.700 -1.145 0.000 1.039 32 T CA 1.635 62.983 62.100 -1.254 0.000 1.150 32 T CB -0.923 67.173 68.868 -1.288 0.000 0.864 32 T HN 0.495 nan 8.240 nan 0.000 0.427 33 A N 1.678 123.706 122.820 -1.321 0.000 1.908 33 A HA 0.107 4.363 4.320 -0.105 0.000 0.218 33 A C 2.498 179.531 177.584 -0.918 0.000 1.181 33 A CA 1.483 52.843 52.037 -1.128 0.000 0.627 33 A CB -1.031 17.234 19.000 -1.224 0.000 0.818 33 A HN 0.534 nan 8.150 nan 0.000 0.445 34 L N -0.773 119.941 121.223 -0.848 0.000 2.093 34 L HA -0.176 4.100 4.340 -0.105 0.000 0.208 34 L C 2.563 179.228 176.870 -0.342 0.000 1.085 34 L CA 1.155 55.644 54.840 -0.585 0.000 0.755 34 L CB -0.351 41.353 42.059 -0.593 0.000 0.904 34 L HN 0.278 nan 8.230 nan 0.000 0.435 35 K N 0.056 120.243 120.400 -0.355 0.000 2.026 35 K HA -0.173 4.084 4.320 -0.105 0.000 0.208 35 K C 1.683 178.190 176.600 -0.155 0.000 1.048 35 K CA 1.477 57.640 56.287 -0.208 0.000 0.929 35 K CB -0.436 31.944 32.500 -0.200 0.000 0.713 35 K HN 0.303 nan 8.250 nan 0.000 0.439 36 D N 0.825 121.104 120.400 -0.202 0.000 2.097 36 D HA -0.099 4.478 4.640 -0.105 0.000 0.195 36 D C 2.098 178.353 176.300 -0.074 0.000 0.989 36 D CA 0.858 54.788 54.000 -0.116 0.000 0.827 36 D CB -0.328 40.416 40.800 -0.093 0.000 0.966 36 D HN 0.151 nan 8.370 nan 0.000 0.456 37 I N 1.192 121.677 120.570 -0.142 0.000 2.179 37 I HA -0.270 3.837 4.170 -0.105 0.000 0.242 37 I C 2.477 178.738 176.117 0.240 0.000 1.088 37 I CA 1.219 62.522 61.300 0.004 0.000 1.357 37 I CB -0.245 37.636 38.000 -0.198 0.000 1.051 37 I HN -0.071 nan 8.210 nan 0.000 0.409 38 A N 0.759 123.687 122.820 0.179 0.000 1.902 38 A HA -0.296 3.961 4.320 -0.105 0.000 0.217 38 A C 2.066 179.703 177.584 0.090 0.000 1.181 38 A CA 2.468 54.593 52.037 0.147 0.000 0.623 38 A CB -1.046 17.920 19.000 -0.056 0.000 0.818 38 A HN 0.521 nan 8.150 nan 0.000 0.443 39 N N -0.288 118.434 118.700 0.037 0.000 2.069 39 N HA -0.216 4.461 4.740 -0.105 0.000 0.191 39 N C 1.780 177.316 175.510 0.044 0.000 1.031 39 N CA 2.159 55.221 53.050 0.019 0.000 0.852 39 N CB -0.256 38.230 38.487 -0.001 0.000 1.018 39 N HN 0.524 nan 8.380 nan 0.000 0.423 40 K N -1.199 119.252 120.400 0.085 0.000 2.057 40 K HA -0.213 4.044 4.320 -0.105 0.000 0.207 40 K C 1.996 178.643 176.600 0.078 0.000 1.049 40 K CA 1.221 57.568 56.287 0.100 0.000 0.931 40 K CB -0.328 32.268 32.500 0.161 0.000 0.714 40 K HN 0.341 nan 8.250 nan 0.000 0.440 41 Y N 1.131 121.405 120.300 -0.043 0.000 2.200 41 Y HA -0.181 4.306 4.550 -0.105 0.000 0.290 41 Y C 2.290 178.083 175.900 -0.178 0.000 1.137 41 Y CA 1.838 59.771 58.100 -0.278 0.000 1.163 41 Y CB -0.163 38.143 38.460 -0.256 0.000 0.988 41 Y HN 0.041 nan 8.280 nan 0.000 0.518 42 S N 0.274 115.963 115.700 -0.017 0.000 2.370 42 S HA -0.225 4.181 4.470 -0.105 0.000 0.226 42 S C 1.759 176.278 174.600 -0.135 0.000 1.033 42 S CA 1.579 59.725 58.200 -0.091 0.000 1.011 42 S CB -0.347 62.829 63.200 -0.040 0.000 0.852 42 S HN 0.565 nan 8.310 nan 0.000 0.457 43 E N 1.011 121.155 120.200 -0.094 0.000 2.049 43 E HA -0.251 4.036 4.350 -0.105 0.000 0.198 43 E C 2.193 178.718 176.600 -0.124 0.000 1.007 43 E CA 1.362 57.711 56.400 -0.084 0.000 0.809 43 E CB -0.168 29.505 29.700 -0.046 0.000 0.749 43 E HN 0.427 nan 8.360 nan 0.000 0.450 44 K N 0.191 120.484 120.400 -0.179 0.000 2.025 44 K HA -0.129 4.127 4.320 -0.105 0.000 0.207 44 K C 2.195 178.640 176.600 -0.258 0.000 1.049 44 K CA 1.934 58.099 56.287 -0.204 0.000 0.933 44 K CB -0.008 32.351 32.500 -0.234 0.000 0.714 44 K HN 0.230 nan 8.250 nan 0.000 0.438 45 T N -4.358 109.954 114.554 -0.403 0.000 3.015 45 T HA 0.227 4.514 4.350 -0.105 0.000 0.250 45 T C 1.365 175.925 174.700 -0.233 0.000 1.057 45 T CA 0.597 62.465 62.100 -0.387 0.000 1.066 45 T CB 0.493 68.944 68.868 -0.694 0.000 0.959 45 T HN 0.403 nan 8.240 nan 0.000 0.488 46 G N 0.997 109.679 108.800 -0.196 0.000 2.179 46 G HA2 -0.227 3.670 3.960 -0.105 0.000 0.260 46 G HA3 -0.227 3.670 3.960 -0.105 0.000 0.260 46 G C 0.070 174.915 174.900 -0.091 0.000 0.977 46 G CA 0.065 45.095 45.100 -0.116 0.000 0.641 46 G HN 0.731 nan 8.290 nan 0.000 0.533 47 V N 1.214 121.065 119.914 -0.105 0.000 2.461 47 V HA 0.379 4.436 4.120 -0.105 0.000 0.275 47 V C 0.893 176.970 176.094 -0.028 0.000 1.047 47 V CA -0.274 62.008 62.300 -0.029 0.000 0.955 47 V CB 1.612 33.479 31.823 0.073 0.000 0.988 47 V HN 0.369 nan 8.190 nan 0.000 0.471 48 K N 4.174 124.547 120.400 -0.044 0.000 2.312 48 K HA 0.481 4.738 4.320 -0.105 0.000 0.287 48 K C -1.146 175.383 176.600 -0.119 0.000 1.062 48 K CA -0.287 55.960 56.287 -0.067 0.000 0.934 48 K CB 0.964 33.432 32.500 -0.053 0.000 1.027 48 K HN 0.509 nan 8.250 nan 0.000 0.478 49 V N 5.310 125.121 119.914 -0.171 0.000 2.407 49 V HA 0.226 4.283 4.120 -0.105 0.000 0.291 49 V C -0.790 175.166 176.094 -0.231 0.000 1.018 49 V CA -1.141 60.972 62.300 -0.312 0.000 0.842 49 V CB 1.484 32.932 31.823 -0.625 0.000 0.996 49 V HN 0.783 nan 8.190 nan 0.000 0.426 50 N N 3.471 122.050 118.700 -0.201 0.000 2.426 50 N HA 0.461 5.138 4.740 -0.105 0.000 0.275 50 N C -0.615 174.791 175.510 -0.173 0.000 1.019 50 N CA -0.323 52.633 53.050 -0.157 0.000 0.941 50 N CB 2.332 40.734 38.487 -0.141 0.000 1.123 50 N HN 0.379 nan 8.380 nan 0.000 0.486 51 V N 3.268 123.119 119.914 -0.104 0.000 2.277 51 V HA 0.237 4.294 4.120 -0.105 0.000 0.269 51 V C -0.039 176.085 176.094 0.051 0.000 1.036 51 V CA -0.894 61.385 62.300 -0.034 0.000 0.821 51 V CB 0.012 31.816 31.823 -0.031 0.000 1.052 51 V HN 0.495 nan 8.190 nan 0.000 0.462 52 N N 5.564 124.177 118.700 -0.144 0.000 2.455 52 N HA 0.609 5.285 4.740 -0.105 0.000 0.280 52 N C -0.676 174.802 175.510 -0.053 0.000 1.055 52 N CA -0.059 52.860 53.050 -0.220 0.000 0.961 52 N CB 2.149 40.255 38.487 -0.634 0.000 1.121 52 N HN 0.629 nan 8.380 nan 0.000 0.476 53 F N -1.157 118.778 119.950 -0.026 0.000 2.643 53 F HA 0.884 5.347 4.527 -0.107 0.000 0.314 53 F C 0.250 176.215 175.800 0.274 0.000 1.096 53 F CA -0.754 57.307 58.000 0.102 0.000 0.953 53 F CB 1.469 40.529 39.000 0.099 0.000 1.345 53 F HN 0.637 nan 8.300 nan 0.000 0.468 54 G N 0.404 109.542 108.800 0.564 0.000 2.347 54 G HA2 0.303 4.199 3.960 -0.105 0.000 0.341 54 G HA3 0.303 4.199 3.960 -0.105 0.000 0.341 54 G C -3.541 171.645 174.900 0.477 0.000 1.287 54 G CA -1.096 44.268 45.100 0.439 0.000 0.984 54 G HN 0.581 nan 8.290 nan 0.000 0.526 55 P HA 0.149 nan 4.420 nan 0.000 0.266 55 P C 0.927 178.078 177.300 -0.248 0.000 1.195 55 P CA 0.085 63.228 63.100 0.072 0.000 0.768 55 P CB 0.799 32.510 31.700 0.019 0.000 0.838 56 Q N 3.170 122.740 119.800 -0.383 0.000 2.133 56 Q HA -0.293 3.984 4.340 -0.105 0.000 0.208 56 Q C 1.744 177.146 176.000 -0.997 0.000 0.991 56 Q CA 2.346 57.542 55.803 -1.011 0.000 0.867 56 Q CB -0.554 27.833 28.738 -0.584 0.000 0.911 56 Q HN 0.545 nan 8.270 nan 0.000 0.417 57 A N 0.124 122.642 122.820 -0.504 0.000 2.019 57 A HA -0.164 4.093 4.320 -0.105 0.000 0.219 57 A C 2.145 179.596 177.584 -0.221 0.000 1.164 57 A CA 1.830 53.679 52.037 -0.314 0.000 0.644 57 A CB -0.908 17.972 19.000 -0.199 0.000 0.805 57 A HN 0.691 nan 8.150 nan 0.000 0.449 58 T N -3.784 110.629 114.554 -0.235 0.000 3.035 58 T HA -0.082 4.205 4.350 -0.105 0.000 0.268 58 T C 1.317 176.071 174.700 0.089 0.000 1.109 58 T CA 1.031 63.100 62.100 -0.052 0.000 1.119 58 T CB -0.456 68.422 68.868 0.016 0.000 0.900 58 T HN 0.927 nan 8.240 nan 0.000 0.503 59 W N -1.607 119.773 121.300 0.133 0.000 2.324 59 W HA 0.401 4.997 4.660 -0.107 0.000 0.316 59 W C 0.943 177.526 176.519 0.106 0.000 0.927 59 W CA -0.881 56.568 57.345 0.173 0.000 1.438 59 W CB -0.580 29.071 29.460 0.317 0.000 1.085 59 W HN 0.065 nan 8.180 nan 0.000 0.532 60 F N 3.483 123.348 119.950 -0.142 0.000 2.095 60 F HA -0.179 4.285 4.527 -0.104 0.000 0.298 60 F C 2.334 178.085 175.800 -0.081 0.000 1.104 60 F CA 2.305 60.202 58.000 -0.172 0.000 1.232 60 F CB -0.178 38.573 39.000 -0.416 0.000 0.987 60 F HN -0.303 nan 8.300 nan 0.000 0.475 61 E N 0.985 121.123 120.200 -0.102 0.000 2.031 61 E HA -0.225 4.062 4.350 -0.105 0.000 0.193 61 E C 2.075 178.586 176.600 -0.149 0.000 0.994 61 E CA 1.939 58.233 56.400 -0.176 0.000 0.800 61 E CB -0.556 29.120 29.700 -0.039 0.000 0.752 61 E HN 0.572 nan 8.360 nan 0.000 0.447 62 K N 0.991 121.375 120.400 -0.028 0.000 2.063 62 K HA -0.024 4.232 4.320 -0.105 0.000 0.208 62 K C 2.267 178.789 176.600 -0.130 0.000 1.048 62 K CA 1.492 57.783 56.287 0.007 0.000 0.928 62 K CB -0.388 32.210 32.500 0.163 0.000 0.713 62 K HN 0.055 nan 8.250 nan 0.000 0.442 63 A N 2.420 125.014 122.820 -0.378 0.000 1.908 63 A HA -0.190 4.067 4.320 -0.105 0.000 0.218 63 A C 1.953 179.483 177.584 -0.089 0.000 1.181 63 A CA 1.655 53.276 52.037 -0.694 0.000 0.627 63 A CB -0.452 18.166 19.000 -0.638 0.000 0.818 63 A HN 0.297 nan 8.150 nan 0.000 0.445 64 K N -0.702 119.595 120.400 -0.172 0.000 2.281 64 K HA -0.150 4.107 4.320 -0.105 0.000 0.203 64 K C 1.913 178.500 176.600 -0.022 0.000 1.046 64 K CA 1.147 57.352 56.287 -0.137 0.000 0.938 64 K CB -0.050 32.168 32.500 -0.470 0.000 0.737 64 K HN 0.239 nan 8.250 nan 0.000 0.458 65 K N 1.378 121.754 120.400 -0.039 0.000 2.078 65 K HA -0.083 4.174 4.320 -0.105 0.000 0.203 65 K C 1.094 177.719 176.600 0.041 0.000 1.043 65 K CA 1.787 58.075 56.287 0.002 0.000 0.960 65 K CB 0.220 32.721 32.500 0.002 0.000 0.761 65 K HN 0.250 nan 8.250 nan 0.000 0.448 66 D N -1.362 119.077 120.400 0.065 0.000 2.527 66 D HA 0.148 4.725 4.640 -0.105 0.000 0.224 66 D C -0.216 176.195 176.300 0.185 0.000 1.217 66 D CA -0.338 53.732 54.000 0.116 0.000 0.819 66 D CB -0.053 40.829 40.800 0.135 0.000 1.061 66 D HN 0.040 nan 8.370 nan 0.000 0.515 67 A N 0.778 123.701 122.820 0.170 0.000 2.522 67 A HA 0.138 4.395 4.320 -0.105 0.000 0.256 67 A C 0.810 178.529 177.584 0.224 0.000 1.086 67 A CA 0.090 52.286 52.037 0.265 0.000 0.763 67 A CB 0.283 19.343 19.000 0.099 0.000 1.024 67 A HN 0.134 nan 8.150 nan 0.000 0.502 68 D N 1.529 122.053 120.400 0.207 0.000 2.262 68 D HA 0.174 4.751 4.640 -0.105 0.000 0.212 68 D C 0.234 176.639 176.300 0.175 0.000 0.964 68 D CA 1.253 55.325 54.000 0.121 0.000 0.875 68 D CB 0.293 41.140 40.800 0.079 0.000 0.996 68 D HN 0.601 nan 8.370 nan 0.000 0.497 69 I N 1.225 121.931 120.570 0.227 0.000 2.656 69 I HA 0.238 4.345 4.170 -0.105 0.000 0.292 69 I C -0.918 175.286 176.117 0.145 0.000 1.144 69 I CA -0.643 60.796 61.300 0.232 0.000 1.038 69 I CB 2.898 41.028 38.000 0.216 0.000 1.244 69 I HN -0.321 nan 8.210 nan 0.000 0.420 70 L N 5.879 127.108 121.223 0.010 0.000 2.295 70 L HA 0.557 4.833 4.340 -0.105 0.000 0.285 70 L C -0.670 176.152 176.870 -0.079 0.000 1.035 70 L CA -0.659 54.052 54.840 -0.214 0.000 0.806 70 L CB 1.049 42.786 42.059 -0.537 0.000 1.214 70 L HN 0.465 nan 8.230 nan 0.000 0.426 71 F N 0.542 120.431 119.950 -0.102 0.000 2.523 71 F HA 0.963 5.426 4.527 -0.107 0.000 0.329 71 F C 0.237 175.970 175.800 -0.111 0.000 1.061 71 F CA -0.794 57.108 58.000 -0.164 0.000 0.967 71 F CB 1.544 40.530 39.000 -0.025 0.000 1.218 71 F HN 0.371 nan 8.300 nan 0.000 0.480 72 G N -0.465 108.304 108.800 -0.051 0.000 2.574 72 G HA2 0.578 4.475 3.960 -0.105 0.000 0.299 72 G HA3 0.578 4.475 3.960 -0.105 0.000 0.299 72 G C -0.763 174.234 174.900 0.162 0.000 1.298 72 G CA -0.700 44.409 45.100 0.015 0.000 0.952 72 G HN 1.103 nan 8.290 nan 0.000 0.477 73 A N -0.427 122.530 122.820 0.227 0.000 2.431 73 A HA 0.651 4.908 4.320 -0.105 0.000 0.239 73 A C 1.029 178.685 177.584 0.121 0.000 1.230 73 A CA 1.094 53.305 52.037 0.289 0.000 0.928 73 A CB -0.103 19.127 19.000 0.383 0.000 1.006 73 A HN 1.859 nan 8.150 nan 0.000 0.520 74 S N -2.324 113.443 115.700 0.111 0.000 2.636 74 S HA 0.297 4.704 4.470 -0.105 0.000 0.268 74 S C -0.076 174.566 174.600 0.070 0.000 1.159 74 S CA 0.088 58.335 58.200 0.077 0.000 0.815 74 S CB 0.603 63.881 63.200 0.129 0.000 1.130 74 S HN 0.021 nan 8.310 nan 0.000 0.471 75 D N 0.285 120.724 120.400 0.064 0.000 2.120 75 D HA -0.094 4.483 4.640 -0.105 0.000 0.202 75 D C 1.804 178.135 176.300 0.052 0.000 0.972 75 D CA 1.876 55.902 54.000 0.044 0.000 0.837 75 D CB 0.056 40.878 40.800 0.038 0.000 0.989 75 D HN 0.684 nan 8.370 nan 0.000 0.469 76 Q N 0.966 120.808 119.800 0.069 0.000 2.084 76 Q HA -0.135 4.142 4.340 -0.105 0.000 0.202 76 Q C 2.086 178.129 176.000 0.072 0.000 0.978 76 Q CA 2.392 58.235 55.803 0.066 0.000 0.844 76 Q CB -0.914 27.868 28.738 0.073 0.000 0.898 76 Q HN 0.185 nan 8.270 nan 0.000 0.426 77 S N 0.301 116.058 115.700 0.096 0.000 2.387 77 S HA 0.095 4.502 4.470 -0.105 0.000 0.226 77 S C 2.189 176.839 174.600 0.083 0.000 1.026 77 S CA 0.546 58.808 58.200 0.103 0.000 0.972 77 S CB -0.682 62.609 63.200 0.151 0.000 0.814 77 S HN 0.545 nan 8.310 nan 0.000 0.477 78 A N 2.007 124.866 122.820 0.064 0.000 1.902 78 A HA 0.086 4.343 4.320 -0.105 0.000 0.217 78 A C 2.238 179.836 177.584 0.023 0.000 1.181 78 A CA 1.549 53.603 52.037 0.028 0.000 0.623 78 A CB -0.924 18.070 19.000 -0.010 0.000 0.818 78 A HN 0.539 nan 8.150 nan 0.000 0.443 79 L N -0.238 121.003 121.223 0.031 0.000 2.046 79 L HA -0.068 4.209 4.340 -0.105 0.000 0.208 79 L C 2.618 179.514 176.870 0.044 0.000 1.077 79 L CA 2.215 57.076 54.840 0.034 0.000 0.747 79 L CB -0.720 41.359 42.059 0.033 0.000 0.896 79 L HN 0.336 nan 8.230 nan 0.000 0.432 80 A N -0.155 122.693 122.820 0.046 0.000 1.858 80 A HA -0.183 4.074 4.320 -0.105 0.000 0.216 80 A C 2.279 179.894 177.584 0.051 0.000 1.190 80 A CA 2.215 54.275 52.037 0.039 0.000 0.617 80 A CB -0.914 18.105 19.000 0.032 0.000 0.827 80 A HN 0.503 nan 8.150 nan 0.000 0.443 81 I N -0.337 120.279 120.570 0.077 0.000 2.252 81 I HA -0.247 3.860 4.170 -0.105 0.000 0.245 81 I C 2.936 179.197 176.117 0.241 0.000 1.102 81 I CA 1.024 62.411 61.300 0.145 0.000 1.385 81 I CB -0.270 37.848 38.000 0.196 0.000 1.064 81 I HN 0.354 nan 8.210 nan 0.000 0.414 82 A N -0.088 122.794 122.820 0.102 0.000 1.972 82 A HA -0.175 4.082 4.320 -0.105 0.000 0.219 82 A C 2.444 180.127 177.584 0.166 0.000 1.169 82 A CA 1.984 54.033 52.037 0.021 0.000 0.635 82 A CB -0.613 18.342 19.000 -0.076 0.000 0.810 82 A HN 0.389 nan 8.150 nan 0.000 0.446 83 S N 0.344 116.127 115.700 0.137 0.000 2.399 83 S HA -0.129 4.278 4.470 -0.105 0.000 0.231 83 S C 1.372 176.064 174.600 0.153 0.000 1.022 83 S CA 1.276 59.553 58.200 0.129 0.000 0.983 83 S CB -0.369 62.876 63.200 0.075 0.000 0.803 83 S HN 0.594 nan 8.310 nan 0.000 0.480 84 D N 0.639 121.130 120.400 0.151 0.000 2.309 84 D HA -0.010 4.567 4.640 -0.105 0.000 0.212 84 D C 0.911 177.316 176.300 0.176 0.000 0.968 84 D CA 0.723 54.769 54.000 0.076 0.000 0.882 84 D CB -0.243 40.473 40.800 -0.140 0.000 0.918 84 D HN 0.425 nan 8.370 nan 0.000 0.503 85 F N 0.185 120.260 119.950 0.209 0.000 2.797 85 F HA 0.205 4.668 4.527 -0.106 0.000 0.302 85 F C 2.015 177.936 175.800 0.202 0.000 1.130 85 F CA 0.179 58.309 58.000 0.216 0.000 1.387 85 F CB 0.010 39.108 39.000 0.162 0.000 1.107 85 F HN -0.036 nan 8.300 nan 0.000 0.577 86 G N 1.796 110.770 108.800 0.289 0.000 2.614 86 G HA2 -0.449 3.448 3.960 -0.105 0.000 0.303 86 G HA3 -0.449 3.448 3.960 -0.105 0.000 0.303 86 G C 1.266 176.296 174.900 0.217 0.000 1.270 86 G CA 0.662 45.882 45.100 0.200 0.000 0.988 86 G HN 0.468 nan 8.290 nan 0.000 0.551 87 K N 0.355 120.847 120.400 0.155 0.000 2.442 87 K HA 0.044 4.301 4.320 -0.105 0.000 0.198 87 K C 1.397 178.064 176.600 0.111 0.000 1.042 87 K CA 1.770 58.126 56.287 0.115 0.000 0.958 87 K CB -0.000 32.543 32.500 0.072 0.000 0.766 87 K HN 0.366 nan 8.250 nan 0.000 0.474 88 D N 0.374 120.879 120.400 0.176 0.000 2.224 88 D HA 0.011 4.588 4.640 -0.105 0.000 0.205 88 D C -0.105 176.132 176.300 -0.104 0.000 0.965 88 D CA 0.873 54.921 54.000 0.079 0.000 0.852 88 D CB 0.053 40.981 40.800 0.214 0.000 0.947 88 D HN 0.151 nan 8.370 nan 0.000 0.494 89 F N -0.188 119.804 119.950 0.070 0.000 2.561 89 F HA 0.271 4.736 4.527 -0.103 0.000 0.321 89 F C 0.499 176.323 175.800 0.041 0.000 1.065 89 F CA -1.120 56.899 58.000 0.032 0.000 0.934 89 F CB 1.576 40.579 39.000 0.005 0.000 1.215 89 F HN -0.378 nan 8.300 nan 0.000 0.471 90 N N 1.325 120.138 118.700 0.188 0.000 2.558 90 N HA 0.281 4.958 4.740 -0.105 0.000 0.242 90 N C 0.760 176.343 175.510 0.122 0.000 0.979 90 N CA -0.410 52.712 53.050 0.121 0.000 0.931 90 N CB 1.348 39.872 38.487 0.062 0.000 1.122 90 N HN 0.605 nan 8.380 nan 0.000 0.508 91 V N 1.410 121.394 119.914 0.116 0.000 2.828 91 V HA -0.194 3.863 4.120 -0.105 0.000 0.260 91 V C 2.032 178.160 176.094 0.057 0.000 1.101 91 V CA 1.976 64.328 62.300 0.086 0.000 1.123 91 V CB -0.993 30.874 31.823 0.073 0.000 0.704 91 V HN 0.705 nan 8.190 nan 0.000 0.493 92 S N 0.061 115.791 115.700 0.050 0.000 2.507 92 S HA -0.070 4.337 4.470 -0.105 0.000 0.235 92 S C 1.636 176.252 174.600 0.028 0.000 0.988 92 S CA 1.083 59.303 58.200 0.033 0.000 0.944 92 S CB -0.605 62.612 63.200 0.028 0.000 0.762 92 S HN 0.766 nan 8.310 nan 0.000 0.526 93 K N 0.511 120.935 120.400 0.040 0.000 2.417 93 K HA 0.344 4.601 4.320 -0.105 0.000 0.196 93 K C -0.223 176.391 176.600 0.024 0.000 1.023 93 K CA -0.204 56.102 56.287 0.033 0.000 1.122 93 K CB -0.004 32.523 32.500 0.044 0.000 0.850 93 K HN 0.453 nan 8.250 nan 0.000 0.521 94 I N 2.875 123.456 120.570 0.017 0.000 2.668 94 I HA -0.093 4.014 4.170 -0.105 0.000 0.285 94 I C 0.176 176.274 176.117 -0.032 0.000 1.168 94 I CA 0.545 61.839 61.300 -0.011 0.000 1.424 94 I CB 0.321 38.312 38.000 -0.015 0.000 1.377 94 I HN -0.142 nan 8.210 nan 0.000 0.560 95 K N 8.089 128.453 120.400 -0.060 0.000 2.389 95 K HA 0.413 4.670 4.320 -0.105 0.000 0.261 95 K C -2.537 173.997 176.600 -0.110 0.000 1.014 95 K CA -2.036 54.207 56.287 -0.073 0.000 0.920 95 K CB 1.250 33.709 32.500 -0.068 0.000 1.149 95 K HN 0.141 nan 8.250 nan 0.000 0.444 96 P HA 0.209 nan 4.420 nan 0.000 0.271 96 P C 0.254 177.482 177.300 -0.119 0.000 1.226 96 P CA -0.154 62.900 63.100 -0.075 0.000 0.765 96 P CB 0.787 32.470 31.700 -0.028 0.000 0.835 97 L N 1.907 123.044 121.223 -0.143 0.000 2.694 97 L HA 0.274 4.551 4.340 -0.105 0.000 0.228 97 L C -0.012 176.396 176.870 -0.770 0.000 1.048 97 L CA 0.413 55.005 54.840 -0.412 0.000 0.887 97 L CB 0.187 42.039 42.059 -0.344 0.000 1.265 97 L HN 0.321 nan 8.230 nan 0.000 0.492 98 Y N -0.910 119.358 120.300 -0.053 0.000 2.644 98 Y HA 0.525 5.012 4.550 -0.106 0.000 0.338 98 Y C -0.639 175.390 175.900 0.215 0.000 1.119 98 Y CA -1.452 56.606 58.100 -0.070 0.000 1.060 98 Y CB 1.782 40.070 38.460 -0.288 0.000 1.294 98 Y HN -0.074 nan 8.280 nan 0.000 0.472 99 F N -0.157 119.996 119.950 0.339 0.000 2.613 99 F HA 0.947 5.409 4.527 -0.108 0.000 0.314 99 F C -1.068 174.850 175.800 0.197 0.000 1.075 99 F CA -1.126 57.035 58.000 0.270 0.000 0.945 99 F CB 1.772 40.867 39.000 0.159 0.000 1.310 99 F HN 0.432 nan 8.300 nan 0.000 0.467 100 R N 0.938 121.587 120.500 0.248 0.000 2.799 100 R HA 0.392 4.669 4.340 -0.105 0.000 0.270 100 R C -1.291 175.201 176.300 0.320 0.000 1.010 100 R CA -0.630 55.522 56.100 0.086 0.000 0.916 100 R CB 1.343 31.359 30.300 -0.475 0.000 1.228 100 R HN 0.878 nan 8.270 nan 0.000 0.469 101 E N 1.604 121.980 120.200 0.293 0.000 2.349 101 E HA 0.491 4.778 4.350 -0.105 0.000 0.265 101 E C -0.618 176.098 176.600 0.193 0.000 1.064 101 E CA -0.553 55.915 56.400 0.114 0.000 0.886 101 E CB 1.280 30.965 29.700 -0.024 0.000 1.036 101 E HN 0.664 nan 8.360 nan 0.000 0.413 102 A N 3.042 125.900 122.820 0.063 0.000 2.366 102 A HA 0.518 4.775 4.320 -0.105 0.000 0.249 102 A C 0.518 177.992 177.584 -0.184 0.000 1.084 102 A CA -0.303 51.632 52.037 -0.171 0.000 0.794 102 A CB -0.058 18.715 19.000 -0.380 0.000 1.034 102 A HN 0.699 nan 8.150 nan 0.000 0.491 103 I N -2.195 118.217 120.570 -0.263 0.000 3.191 103 I HA 0.672 4.779 4.170 -0.105 0.000 0.313 103 I C -1.026 174.938 176.117 -0.255 0.000 1.193 103 I CA -1.184 59.990 61.300 -0.209 0.000 0.968 103 I CB 2.075 39.971 38.000 -0.172 0.000 1.262 103 I HN 0.433 nan 8.210 nan 0.000 0.456 104 I N 3.218 123.684 120.570 -0.174 0.000 2.321 104 I HA 0.324 4.431 4.170 -0.105 0.000 0.291 104 I C -0.803 175.204 176.117 -0.184 0.000 0.998 104 I CA -0.561 60.644 61.300 -0.159 0.000 1.227 104 I CB 1.572 39.537 38.000 -0.059 0.000 1.368 104 I HN 0.352 nan 8.210 nan 0.000 0.466 105 L N 7.923 128.970 121.223 -0.292 0.000 2.257 105 L HA 0.440 4.716 4.340 -0.105 0.000 0.290 105 L C 0.432 177.267 176.870 -0.059 0.000 1.044 105 L CA 0.210 54.880 54.840 -0.283 0.000 0.810 105 L CB 1.003 42.685 42.059 -0.630 0.000 1.193 105 L HN 0.722 nan 8.230 nan 0.000 0.425 106 T N 1.385 116.012 114.554 0.123 0.000 2.943 106 T HA 0.487 4.774 4.350 -0.105 0.000 0.284 106 T C 0.063 175.018 174.700 0.424 0.000 1.015 106 T CA -0.984 61.277 62.100 0.269 0.000 1.042 106 T CB 1.113 70.056 68.868 0.126 0.000 1.055 106 T HN 0.504 nan 8.240 nan 0.000 0.500 107 Q N 0.952 120.929 119.800 0.295 0.000 2.428 107 Q HA 0.104 4.381 4.340 -0.105 0.000 0.276 107 Q C 0.111 176.180 176.000 0.114 0.000 1.059 107 Q CA -0.087 55.778 55.803 0.103 0.000 0.923 107 Q CB 0.335 29.028 28.738 -0.076 0.000 1.283 107 Q HN 0.694 nan 8.270 nan 0.000 0.447 108 K N 0.355 120.807 120.400 0.087 0.000 2.491 108 K HA 0.044 4.301 4.320 -0.105 0.000 0.279 108 K C 0.839 177.467 176.600 0.047 0.000 1.026 108 K CA 1.465 57.798 56.287 0.076 0.000 1.070 108 K CB -0.451 32.085 32.500 0.060 0.000 0.887 108 K HN 0.770 nan 8.250 nan 0.000 0.481 109 G N 3.561 112.388 108.800 0.046 0.000 2.217 109 G HA2 -0.338 3.559 3.960 -0.105 0.000 0.246 109 G HA3 -0.338 3.559 3.960 -0.105 0.000 0.246 109 G C 0.130 175.049 174.900 0.030 0.000 0.990 109 G CA 0.224 45.343 45.100 0.031 0.000 0.627 109 G HN 1.003 nan 8.290 nan 0.000 0.522 110 N N -0.101 118.624 118.700 0.042 0.000 2.667 110 N HA -0.143 4.534 4.740 -0.105 0.000 0.263 110 N C -0.280 175.244 175.510 0.023 0.000 1.038 110 N CA 1.329 54.403 53.050 0.039 0.000 0.749 110 N CB -0.293 38.215 38.487 0.035 0.000 0.892 110 N HN 0.428 nan 8.380 nan 0.000 0.546 111 P HA -0.147 nan 4.420 nan 0.000 0.218 111 P C 1.352 178.653 177.300 0.003 0.000 1.148 111 P CA 1.031 64.135 63.100 0.005 0.000 0.822 111 P CB 0.134 31.832 31.700 -0.003 0.000 0.784 112 L N -0.646 120.579 121.223 0.005 0.000 2.612 112 L HA 0.139 4.416 4.340 -0.105 0.000 0.230 112 L C 0.501 177.373 176.870 0.003 0.000 1.140 112 L CA -0.052 54.788 54.840 -0.000 0.000 0.896 112 L CB -0.685 41.371 42.059 -0.005 0.000 1.065 112 L HN -0.069 nan 8.230 nan 0.000 0.447 113 K N 0.155 120.560 120.400 0.008 0.000 3.077 113 K HA -0.191 4.066 4.320 -0.105 0.000 0.264 113 K C -0.071 176.535 176.600 0.011 0.000 1.008 113 K CA 0.707 56.999 56.287 0.010 0.000 0.740 113 K CB -2.382 30.122 32.500 0.007 0.000 1.273 113 K HN 0.375 nan 8.250 nan 0.000 0.477 114 I N 1.055 121.632 120.570 0.013 0.000 2.618 114 I HA -0.052 4.055 4.170 -0.105 0.000 0.284 114 I C 1.557 177.683 176.117 0.016 0.000 1.146 114 I CA 0.511 61.819 61.300 0.014 0.000 1.425 114 I CB 0.424 38.433 38.000 0.015 0.000 1.383 114 I HN 0.156 nan 8.210 nan 0.000 0.562 115 K N 3.905 124.316 120.400 0.018 0.000 2.402 115 K HA 0.375 4.632 4.320 -0.105 0.000 0.203 115 K C 0.474 177.086 176.600 0.020 0.000 1.077 115 K CA -0.156 56.141 56.287 0.017 0.000 1.051 115 K CB 1.114 33.624 32.500 0.017 0.000 0.907 115 K HN 0.914 nan 8.250 nan 0.000 0.554 116 G N -0.079 108.738 108.800 0.029 0.000 2.333 116 G HA2 0.009 3.906 3.960 -0.105 0.000 0.288 116 G HA3 0.009 3.906 3.960 -0.105 0.000 0.288 116 G C -0.149 174.796 174.900 0.074 0.000 1.286 116 G CA -0.921 44.200 45.100 0.036 0.000 0.865 116 G HN -0.053 nan 8.290 nan 0.000 0.506 117 L N 0.033 121.309 121.223 0.088 0.000 2.056 117 L HA 0.016 4.293 4.340 -0.105 0.000 0.207 117 L C 2.987 179.983 176.870 0.210 0.000 1.078 117 L CA 1.507 56.457 54.840 0.183 0.000 0.749 117 L CB -0.377 41.712 42.059 0.050 0.000 0.901 117 L HN 0.559 nan 8.230 nan 0.000 0.433 118 K N -0.106 120.361 120.400 0.112 0.000 2.063 118 K HA -0.230 4.027 4.320 -0.105 0.000 0.208 118 K C 1.763 178.422 176.600 0.099 0.000 1.048 118 K CA 1.737 58.086 56.287 0.103 0.000 0.928 118 K CB -0.209 32.326 32.500 0.058 0.000 0.713 118 K HN 0.159 nan 8.250 nan 0.000 0.442 119 D N 0.907 121.352 120.400 0.076 0.000 2.144 119 D HA -0.118 4.459 4.640 -0.105 0.000 0.199 119 D C 1.736 178.061 176.300 0.042 0.000 0.984 119 D CA 0.919 54.949 54.000 0.049 0.000 0.834 119 D CB 0.027 40.848 40.800 0.036 0.000 0.955 119 D HN 0.066 nan 8.370 nan 0.000 0.465 120 L N -0.028 121.234 121.223 0.065 0.000 2.046 120 L HA -0.139 4.138 4.340 -0.105 0.000 0.208 120 L C 2.564 179.409 176.870 -0.041 0.000 1.077 120 L CA 1.162 55.995 54.840 -0.013 0.000 0.747 120 L CB -0.573 41.469 42.059 -0.027 0.000 0.896 120 L HN 0.042 nan 8.230 nan 0.000 0.432 121 A N 0.204 123.092 122.820 0.113 0.000 1.978 121 A HA -0.207 4.050 4.320 -0.105 0.000 0.220 121 A C 1.990 179.598 177.584 0.039 0.000 1.170 121 A CA 1.958 54.066 52.037 0.117 0.000 0.636 121 A CB -0.455 18.684 19.000 0.232 0.000 0.810 121 A HN 0.473 nan 8.150 nan 0.000 0.448 122 N N -0.260 118.461 118.700 0.034 0.000 2.368 122 N HA 0.032 4.709 4.740 -0.105 0.000 0.176 122 N C 0.370 175.877 175.510 -0.005 0.000 1.021 122 N CA 0.621 53.681 53.050 0.018 0.000 0.888 122 N CB 0.011 38.513 38.487 0.025 0.000 0.995 122 N HN 0.520 nan 8.380 nan 0.000 0.437 123 K N 1.078 121.467 120.400 -0.018 0.000 2.090 123 K HA 0.265 4.522 4.320 -0.105 0.000 0.250 123 K C -0.052 176.518 176.600 -0.050 0.000 1.004 123 K CA -0.390 55.879 56.287 -0.029 0.000 0.919 123 K CB 1.081 33.564 32.500 -0.027 0.000 1.045 123 K HN -0.133 nan 8.250 nan 0.000 0.471 124 K N 2.119 122.491 120.400 -0.046 0.000 2.171 124 K HA 0.115 4.372 4.320 -0.105 0.000 0.274 124 K C -0.336 176.223 176.600 -0.068 0.000 1.110 124 K CA -0.343 55.909 56.287 -0.057 0.000 0.952 124 K CB -0.053 32.421 32.500 -0.044 0.000 1.309 124 K HN 0.337 nan 8.250 nan 0.000 0.414 125 V N -0.510 119.345 119.914 -0.097 0.000 3.001 125 V HA 0.546 4.603 4.120 -0.105 0.000 0.314 125 V C -0.574 175.438 176.094 -0.138 0.000 1.099 125 V CA -1.438 60.800 62.300 -0.103 0.000 0.989 125 V CB 2.011 33.772 31.823 -0.104 0.000 1.040 125 V HN 0.511 nan 8.190 nan 0.000 0.434 126 R N 2.164 122.593 120.500 -0.119 0.000 2.265 126 R HA 0.727 5.004 4.340 -0.105 0.000 0.328 126 R C -1.044 175.168 176.300 -0.148 0.000 0.969 126 R CA -0.392 55.624 56.100 -0.140 0.000 0.832 126 R CB 1.501 31.739 30.300 -0.104 0.000 1.139 126 R HN 0.719 nan 8.270 nan 0.000 0.457 127 I N 2.450 122.876 120.570 -0.240 0.000 2.460 127 I HA 0.388 4.494 4.170 -0.105 0.000 0.298 127 I C -0.350 175.611 176.117 -0.261 0.000 0.989 127 I CA -1.135 60.012 61.300 -0.255 0.000 1.173 127 I CB 2.064 39.795 38.000 -0.450 0.000 1.338 127 I HN 0.216 nan 8.210 nan 0.000 0.456 128 V N 7.227 127.045 119.914 -0.159 0.000 2.604 128 V HA 0.761 4.818 4.120 -0.105 0.000 0.305 128 V C -0.746 175.278 176.094 -0.117 0.000 1.043 128 V CA -0.413 61.769 62.300 -0.197 0.000 0.888 128 V CB 2.073 33.785 31.823 -0.186 0.000 0.995 128 V HN 0.542 nan 8.190 nan 0.000 0.429 129 V N 4.263 124.073 119.914 -0.174 0.000 2.841 129 V HA 0.808 4.865 4.120 -0.105 0.000 0.310 129 V C -3.026 173.094 176.094 0.043 0.000 1.090 129 V CA -2.488 59.804 62.300 -0.013 0.000 0.930 129 V CB 2.069 33.888 31.823 -0.007 0.000 1.014 129 V HN 0.750 nan 8.190 nan 0.000 0.425 130 P HA 0.549 nan 4.420 nan 0.000 0.293 130 P C -0.947 176.487 177.300 0.223 0.000 1.313 130 P CA 0.153 63.339 63.100 0.142 0.000 0.787 130 P CB 0.782 32.576 31.700 0.156 0.000 0.910 131 E N 1.885 122.226 120.200 0.235 0.000 2.263 131 E HA 0.287 4.574 4.350 -0.105 0.000 0.268 131 E C 1.060 177.757 176.600 0.162 0.000 0.884 131 E CA -0.645 55.905 56.400 0.249 0.000 0.766 131 E CB 2.162 32.086 29.700 0.373 0.000 1.196 131 E HN 0.442 nan 8.360 nan 0.000 0.416 132 G N 1.920 110.795 108.800 0.126 0.000 2.422 132 G HA2 -0.044 3.853 3.960 -0.105 0.000 0.218 132 G HA3 -0.044 3.853 3.960 -0.105 0.000 0.218 132 G C 0.901 175.832 174.900 0.050 0.000 1.140 132 G CA 0.675 45.823 45.100 0.081 0.000 0.775 132 G HN 0.778 nan 8.290 nan 0.000 0.545 133 A N -1.415 121.433 122.820 0.046 0.000 2.816 133 A HA 0.127 4.384 4.320 -0.105 0.000 0.270 133 A C 2.196 179.780 177.584 0.001 0.000 1.413 133 A CA 1.780 53.825 52.037 0.012 0.000 0.866 133 A CB -1.709 17.293 19.000 0.003 0.000 1.032 133 A HN 2.361 nan 8.150 nan 0.000 0.642 134 G N -1.990 106.813 108.800 0.006 0.000 2.184 134 G HA2 -0.347 3.550 3.960 -0.105 0.000 0.264 134 G HA3 -0.347 3.550 3.960 -0.105 0.000 0.264 134 G C 0.542 175.431 174.900 -0.018 0.000 0.975 134 G CA 1.410 46.506 45.100 -0.006 0.000 0.642 134 G HN 1.221 nan 8.290 nan 0.000 0.536 135 K N -0.605 119.784 120.400 -0.018 0.000 2.438 135 K HA 0.443 4.699 4.320 -0.105 0.000 0.206 135 K C 0.361 176.935 176.600 -0.044 0.000 1.081 135 K CA 0.690 56.955 56.287 -0.036 0.000 1.053 135 K CB 1.265 33.746 32.500 -0.031 0.000 0.908 135 K HN 0.325 nan 8.250 nan 0.000 0.556 136 S N 0.742 116.428 115.700 -0.023 0.000 2.533 136 S HA 0.336 4.743 4.470 -0.105 0.000 0.271 136 S C -1.881 172.723 174.600 0.008 0.000 1.143 136 S CA -0.943 57.243 58.200 -0.022 0.000 0.891 136 S CB 0.829 64.029 63.200 0.000 0.000 1.105 136 S HN 0.077 nan 8.310 nan 0.000 0.468 137 N N 2.935 121.637 118.700 0.004 0.000 2.527 137 N HA 0.341 5.018 4.740 -0.105 0.000 0.236 137 N C -0.802 174.771 175.510 0.105 0.000 0.999 137 N CA -0.166 52.912 53.050 0.046 0.000 0.935 137 N CB 1.482 39.984 38.487 0.025 0.000 1.132 137 N HN 0.609 nan 8.380 nan 0.000 0.511 138 T N -0.936 113.702 114.554 0.141 0.000 2.900 138 T HA 0.225 4.512 4.350 -0.105 0.000 0.295 138 T C 1.216 176.072 174.700 0.260 0.000 1.044 138 T CA -0.637 61.588 62.100 0.208 0.000 0.995 138 T CB 0.839 69.826 68.868 0.199 0.000 1.072 138 T HN 0.361 nan 8.240 nan 0.000 0.473 139 S N 2.138 118.052 115.700 0.357 0.000 2.474 139 S HA 0.052 4.459 4.470 -0.105 0.000 0.235 139 S C 2.124 177.052 174.600 0.547 0.000 0.997 139 S CA 1.114 59.580 58.200 0.443 0.000 0.949 139 S CB -0.623 62.900 63.200 0.538 0.000 0.766 139 S HN 0.916 nan 8.310 nan 0.000 0.517 140 G N 1.207 110.264 108.800 0.429 0.000 2.511 140 G HA2 0.067 3.963 3.960 -0.105 0.000 0.217 140 G HA3 0.067 3.963 3.960 -0.105 0.000 0.217 140 G C 0.546 175.597 174.900 0.251 0.000 1.133 140 G CA 0.380 45.667 45.100 0.313 0.000 0.792 140 G HN 0.509 nan 8.290 nan 0.000 0.539 141 T N 1.171 115.862 114.554 0.228 0.000 2.822 141 T HA 0.359 4.646 4.350 -0.105 0.000 0.288 141 T C 1.544 176.315 174.700 0.118 0.000 0.991 141 T CA 1.136 63.337 62.100 0.167 0.000 1.176 141 T CB 0.498 69.447 68.868 0.133 0.000 0.951 141 T HN 0.972 nan 8.240 nan 0.000 0.526 142 G N 2.349 111.180 108.800 0.052 0.000 2.205 142 G HA2 -0.302 3.595 3.960 -0.105 0.000 0.261 142 G HA3 -0.302 3.595 3.960 -0.105 0.000 0.261 142 G C 1.021 175.865 174.900 -0.093 0.000 0.980 142 G CA 0.256 45.322 45.100 -0.057 0.000 0.632 142 G HN 0.624 nan 8.290 nan 0.000 0.533 143 V N 2.012 121.929 119.914 0.006 0.000 2.255 143 V HA -0.087 3.970 4.120 -0.105 0.000 0.243 143 V C 2.735 178.796 176.094 -0.054 0.000 1.038 143 V CA 2.571 64.874 62.300 0.004 0.000 1.008 143 V CB -0.832 31.002 31.823 0.019 0.000 0.645 143 V HN 0.784 nan 8.190 nan 0.000 0.449 144 W N 2.400 123.681 121.300 -0.032 0.000 2.338 144 W HA -0.230 4.399 4.660 -0.050 0.000 0.304 144 W C 2.083 178.510 176.519 -0.152 0.000 1.212 144 W CA 1.794 59.086 57.345 -0.088 0.000 1.264 144 W CB -0.898 28.602 29.460 0.068 0.000 1.142 144 W HN 0.582 nan 8.180 nan 0.000 0.512 145 E N 0.670 120.179 120.200 -1.152 0.000 2.150 145 E HA -0.220 4.066 4.350 -0.105 0.000 0.193 145 E C 1.435 177.741 176.600 -0.490 0.000 0.985 145 E CA 1.596 57.304 56.400 -1.154 0.000 0.814 145 E CB -0.672 28.261 29.700 -1.278 0.000 0.752 145 E HN 0.027 nan 8.360 nan 0.000 0.466 146 D N 0.521 120.717 120.400 -0.341 0.000 2.178 146 D HA -0.065 4.512 4.640 -0.105 0.000 0.202 146 D C 2.025 178.234 176.300 -0.150 0.000 0.974 146 D CA 1.156 55.042 54.000 -0.191 0.000 0.841 146 D CB -0.036 40.693 40.800 -0.118 0.000 0.953 146 D HN 0.322 nan 8.370 nan 0.000 0.478 147 M N -0.479 119.023 119.600 -0.163 0.000 2.115 147 M HA -0.025 4.391 4.480 -0.105 0.000 0.261 147 M C 2.077 178.278 176.300 -0.165 0.000 1.079 147 M CA 0.711 55.924 55.300 -0.144 0.000 1.143 147 M CB -0.132 32.380 32.600 -0.147 0.000 1.332 147 M HN -0.061 nan 8.290 nan 0.000 0.421 148 I N 1.006 121.435 120.570 -0.236 0.000 2.614 148 I HA -0.072 4.034 4.170 -0.105 0.000 0.258 148 I C 2.185 178.231 176.117 -0.118 0.000 1.189 148 I CA 1.006 62.170 61.300 -0.227 0.000 1.462 148 I CB -0.570 37.196 38.000 -0.390 0.000 1.092 148 I HN 0.221 nan 8.210 nan 0.000 0.442 149 G N -0.217 108.502 108.800 -0.135 0.000 2.443 149 G HA2 -0.215 3.682 3.960 -0.105 0.000 0.219 149 G HA3 -0.215 3.682 3.960 -0.105 0.000 0.219 149 G C 1.789 176.650 174.900 -0.065 0.000 1.131 149 G CA 0.186 45.228 45.100 -0.097 0.000 0.775 149 G HN 0.325 nan 8.290 nan 0.000 0.547 150 R N 0.348 120.807 120.500 -0.068 0.000 2.339 150 R HA -0.008 4.269 4.340 -0.105 0.000 0.199 150 R C 2.539 178.822 176.300 -0.029 0.000 1.018 150 R CA 1.142 57.216 56.100 -0.043 0.000 1.036 150 R CB -0.171 30.105 30.300 -0.040 0.000 0.899 150 R HN 0.498 nan 8.270 nan 0.000 0.473 151 T N -2.285 112.252 114.554 -0.028 0.000 3.085 151 T HA -0.081 4.206 4.350 -0.105 0.000 0.263 151 T C 0.628 175.326 174.700 -0.003 0.000 1.127 151 T CA 0.022 62.116 62.100 -0.010 0.000 1.103 151 T CB -0.023 68.844 68.868 -0.001 0.000 0.921 151 T HN 0.281 nan 8.240 nan 0.000 0.510 152 Q N 0.845 120.639 119.800 -0.009 0.000 2.416 152 Q HA -0.200 4.077 4.340 -0.105 0.000 0.319 152 Q C -0.819 175.185 176.000 0.006 0.000 1.318 152 Q CA 0.877 56.678 55.803 -0.004 0.000 0.915 152 Q CB -1.883 26.853 28.738 -0.005 0.000 1.184 152 Q HN 0.774 nan 8.270 nan 0.000 0.444 153 D N -0.979 119.429 120.400 0.013 0.000 2.602 153 D HA 0.285 4.862 4.640 -0.105 0.000 0.245 153 D C 0.076 176.398 176.300 0.037 0.000 1.325 153 D CA -0.574 53.440 54.000 0.024 0.000 0.952 153 D CB 0.858 41.675 40.800 0.027 0.000 1.317 153 D HN 0.047 nan 8.370 nan 0.000 0.577 154 I N 3.819 124.411 120.570 0.036 0.000 2.361 154 I HA -0.113 3.994 4.170 -0.105 0.000 0.251 154 I C 1.784 177.940 176.117 0.065 0.000 1.133 154 I CA 1.605 62.934 61.300 0.048 0.000 1.413 154 I CB 0.052 38.076 38.000 0.039 0.000 1.073 154 I HN 0.414 nan 8.210 nan 0.000 0.424 155 K N -0.744 119.689 120.400 0.056 0.000 2.097 155 K HA -0.111 4.146 4.320 -0.105 0.000 0.205 155 K C 1.978 178.626 176.600 0.080 0.000 1.050 155 K CA 1.832 58.155 56.287 0.061 0.000 0.938 155 K CB -0.330 32.197 32.500 0.045 0.000 0.718 155 K HN 0.324 nan 8.250 nan 0.000 0.442 156 T N 1.714 116.317 114.554 0.081 0.000 2.674 156 T HA -0.124 4.163 4.350 -0.105 0.000 0.265 156 T C 1.871 176.668 174.700 0.162 0.000 1.039 156 T CA 1.290 63.453 62.100 0.106 0.000 1.150 156 T CB -0.239 68.677 68.868 0.080 0.000 0.864 156 T HN 0.124 nan 8.240 nan 0.000 0.427 157 I N 1.009 121.668 120.570 0.148 0.000 2.163 157 I HA -0.269 3.838 4.170 -0.105 0.000 0.243 157 I C 2.827 179.110 176.117 0.277 0.000 1.085 157 I CA 1.524 62.958 61.300 0.223 0.000 1.347 157 I CB -0.467 37.629 38.000 0.161 0.000 1.044 157 I HN 0.309 nan 8.210 nan 0.000 0.408 158 Q N 0.373 120.284 119.800 0.185 0.000 2.084 158 Q HA -0.184 4.092 4.340 -0.105 0.000 0.202 158 Q C 2.046 178.124 176.000 0.131 0.000 0.978 158 Q CA 1.451 57.346 55.803 0.154 0.000 0.844 158 Q CB -0.091 28.709 28.738 0.102 0.000 0.898 158 Q HN 0.493 nan 8.270 nan 0.000 0.426 159 N N 0.052 118.827 118.700 0.125 0.000 2.171 159 N HA -0.128 4.549 4.740 -0.105 0.000 0.184 159 N C 1.373 176.928 175.510 0.075 0.000 1.021 159 N CA 0.853 53.953 53.050 0.082 0.000 0.854 159 N CB -0.368 38.165 38.487 0.077 0.000 0.994 159 N HN 0.168 nan 8.380 nan 0.000 0.426 160 F N 2.116 122.068 119.950 0.003 0.000 2.102 160 F HA -0.112 4.402 4.527 -0.022 0.000 0.298 160 F C 2.596 178.287 175.800 -0.182 0.000 1.105 160 F CA 1.347 59.317 58.000 -0.050 0.000 1.239 160 F CB 0.003 39.026 39.000 0.038 0.000 0.991 160 F HN -0.078 nan 8.300 nan 0.000 0.474 161 R N 0.459 121.015 120.500 0.092 0.000 2.096 161 R HA -0.189 4.088 4.340 -0.105 0.000 0.235 161 R C 1.922 178.148 176.300 -0.123 0.000 1.127 161 R CA 1.988 58.011 56.100 -0.129 0.000 0.968 161 R CB -0.613 29.759 30.300 0.120 0.000 0.861 161 R HN 0.423 nan 8.270 nan 0.000 0.440 162 N N 0.128 118.796 118.700 -0.054 0.000 2.289 162 N HA -0.122 4.555 4.740 -0.105 0.000 0.184 162 N C 0.929 176.356 175.510 -0.138 0.000 1.016 162 N CA 0.883 53.897 53.050 -0.061 0.000 0.872 162 N CB -0.017 38.455 38.487 -0.024 0.000 0.973 162 N HN 0.219 nan 8.380 nan 0.000 0.433 163 N N 0.565 119.125 118.700 -0.232 0.000 2.467 163 N HA 0.077 4.754 4.740 -0.105 0.000 0.184 163 N C -0.229 175.056 175.510 -0.376 0.000 1.106 163 N CA 0.285 53.158 53.050 -0.294 0.000 0.892 163 N CB 0.237 38.510 38.487 -0.356 0.000 0.969 163 N HN 0.249 nan 8.380 nan 0.000 0.454 164 I N 1.794 122.094 120.570 -0.449 0.000 2.421 164 I HA -0.026 4.081 4.170 -0.105 0.000 0.291 164 I C 1.480 177.346 176.117 -0.418 0.000 1.089 164 I CA -0.300 60.661 61.300 -0.566 0.000 1.354 164 I CB 0.870 38.331 38.000 -0.900 0.000 1.413 164 I HN -0.121 nan 8.210 nan 0.000 0.513 165 V N 3.274 122.985 119.914 -0.338 0.000 3.406 165 V HA 0.426 4.483 4.120 -0.105 0.000 0.263 165 V C 0.788 176.763 176.094 -0.197 0.000 1.172 165 V CA 0.462 62.635 62.300 -0.211 0.000 1.140 165 V CB -0.327 31.402 31.823 -0.156 0.000 0.784 165 V HN 0.728 nan 8.190 nan 0.000 0.467 166 A N -0.121 122.504 122.820 -0.325 0.000 2.491 166 A HA 0.760 5.017 4.320 -0.105 0.000 0.293 166 A C -1.329 176.027 177.584 -0.381 0.000 1.047 166 A CA -0.391 51.509 52.037 -0.228 0.000 0.735 166 A CB 0.799 19.707 19.000 -0.153 0.000 1.281 166 A HN 0.227 nan 8.150 nan 0.000 0.398 167 F N 2.539 122.457 119.950 -0.053 0.000 2.361 167 F HA 0.502 5.007 4.527 -0.038 0.000 0.364 167 F C 0.684 176.473 175.800 -0.019 0.000 1.120 167 F CA -0.548 57.441 58.000 -0.018 0.000 1.102 167 F CB 1.831 40.843 39.000 0.021 0.000 1.183 167 F HN 0.517 nan 8.300 nan 0.000 0.476 168 V N 1.751 121.719 119.914 0.090 0.000 2.850 168 V HA 0.534 4.591 4.120 -0.105 0.000 0.315 168 V C -2.353 173.776 176.094 0.057 0.000 1.064 168 V CA -2.311 60.007 62.300 0.030 0.000 0.979 168 V CB 1.841 33.622 31.823 -0.070 0.000 1.039 168 V HN 0.355 nan 8.190 nan 0.000 0.452 169 P HA 0.029 nan 4.420 nan 0.000 0.220 169 P C -0.271 177.067 177.300 0.064 0.000 1.148 169 P CA 1.368 64.495 63.100 0.046 0.000 0.803 169 P CB -0.059 31.652 31.700 0.018 0.000 0.782 170 N N -4.949 113.783 118.700 0.053 0.000 3.116 170 N HA 0.184 4.861 4.740 -0.105 0.000 0.244 170 N C 0.174 175.712 175.510 0.046 0.000 1.485 170 N CA -0.690 52.418 53.050 0.096 0.000 0.884 170 N CB -0.210 38.352 38.487 0.125 0.000 1.415 170 N HN -0.478 nan 8.380 nan 0.000 0.524 171 S N -1.323 114.446 115.700 0.116 0.000 2.419 171 S HA 0.005 4.412 4.470 -0.105 0.000 0.233 171 S C 1.668 176.123 174.600 -0.241 0.000 1.016 171 S CA 1.332 59.517 58.200 -0.025 0.000 0.974 171 S CB -0.889 62.354 63.200 0.072 0.000 0.786 171 S HN 0.717 nan 8.310 nan 0.000 0.492 172 G N 0.939 109.744 108.800 0.008 0.000 2.408 172 G HA2 -0.116 3.781 3.960 -0.105 0.000 0.217 172 G HA3 -0.116 3.781 3.960 -0.105 0.000 0.217 172 G C 1.522 176.365 174.900 -0.094 0.000 1.150 172 G CA 0.896 46.024 45.100 0.046 0.000 0.776 172 G HN 0.524 nan 8.290 nan 0.000 0.542 173 S N 1.035 116.669 115.700 -0.110 0.000 2.383 173 S HA 0.039 4.446 4.470 -0.105 0.000 0.227 173 S C 2.759 177.186 174.600 -0.289 0.000 1.026 173 S CA 1.069 59.184 58.200 -0.141 0.000 0.981 173 S CB -0.268 62.879 63.200 -0.088 0.000 0.818 173 S HN 0.551 nan 8.310 nan 0.000 0.472 174 A N 1.973 124.502 122.820 -0.485 0.000 1.898 174 A HA -0.074 4.183 4.320 -0.105 0.000 0.216 174 A C 2.074 178.945 177.584 -1.189 0.000 1.181 174 A CA 1.346 52.855 52.037 -0.879 0.000 0.620 174 A CB -0.547 17.719 19.000 -1.223 0.000 0.819 174 A HN 0.418 nan 8.150 nan 0.000 0.442 175 R N 0.053 119.814 120.500 -1.231 0.000 2.083 175 R HA -0.206 4.071 4.340 -0.105 0.000 0.237 175 R C 2.245 178.406 176.300 -0.232 0.000 1.137 175 R CA 2.116 57.738 56.100 -0.798 0.000 0.951 175 R CB -0.280 29.852 30.300 -0.279 0.000 0.851 175 R HN 0.547 nan 8.270 nan 0.000 0.434 176 K N 0.247 120.539 120.400 -0.181 0.000 2.057 176 K HA -0.098 4.159 4.320 -0.105 0.000 0.206 176 K C 2.185 178.738 176.600 -0.078 0.000 1.050 176 K CA 0.862 57.108 56.287 -0.068 0.000 0.935 176 K CB -0.108 32.364 32.500 -0.047 0.000 0.715 176 K HN 0.168 nan 8.250 nan 0.000 0.439 177 L N 0.862 122.003 121.223 -0.137 0.000 2.017 177 L HA -0.162 4.115 4.340 -0.105 0.000 0.208 177 L C 2.091 178.922 176.870 -0.065 0.000 1.073 177 L CA 1.707 56.480 54.840 -0.111 0.000 0.745 177 L CB -0.761 41.206 42.059 -0.154 0.000 0.894 177 L HN 0.256 nan 8.230 nan 0.000 0.432 178 F N 0.779 120.589 119.950 -0.232 0.000 2.134 178 F HA -0.203 4.217 4.527 -0.178 0.000 0.299 178 F C 2.386 178.163 175.800 -0.040 0.000 1.097 178 F CA 1.676 59.602 58.000 -0.123 0.000 1.264 178 F CB -0.110 38.826 39.000 -0.107 0.000 1.001 178 F HN 0.134 nan 8.300 nan 0.000 0.479 179 A N -0.227 122.606 122.820 0.021 0.000 2.019 179 A HA -0.197 4.060 4.320 -0.105 0.000 0.219 179 A C 1.843 179.373 177.584 -0.091 0.000 1.164 179 A CA 1.467 53.491 52.037 -0.022 0.000 0.644 179 A CB -0.710 18.337 19.000 0.079 0.000 0.805 179 A HN 0.634 nan 8.150 nan 0.000 0.449 180 Q N -0.739 119.008 119.800 -0.088 0.000 2.282 180 Q HA 0.094 4.371 4.340 -0.105 0.000 0.205 180 Q C -0.248 175.681 176.000 -0.118 0.000 0.915 180 Q CA 0.212 55.965 55.803 -0.084 0.000 0.949 180 Q CB -0.028 28.674 28.738 -0.060 0.000 1.035 180 Q HN 0.541 nan 8.270 nan 0.000 0.484 181 D N 1.047 121.331 120.400 -0.193 0.000 2.737 181 D HA -0.222 4.355 4.640 -0.105 0.000 0.233 181 D C 0.280 176.493 176.300 -0.146 0.000 1.155 181 D CA 0.975 54.849 54.000 -0.211 0.000 0.667 181 D CB -0.530 40.174 40.800 -0.159 0.000 1.060 181 D HN 0.458 nan 8.370 nan 0.000 0.427 182 Q N -1.283 118.442 119.800 -0.126 0.000 2.356 182 Q HA 0.391 4.668 4.340 -0.105 0.000 0.205 182 Q C 0.403 176.355 176.000 -0.080 0.000 0.901 182 Q CA 0.862 56.610 55.803 -0.091 0.000 0.938 182 Q CB 0.922 29.613 28.738 -0.079 0.000 1.081 182 Q HN 0.386 nan 8.270 nan 0.000 0.517 183 A N 0.053 122.833 122.820 -0.067 0.000 2.414 183 A HA 0.325 4.582 4.320 -0.105 0.000 0.306 183 A C -0.519 177.084 177.584 0.032 0.000 1.054 183 A CA -0.696 51.339 52.037 -0.004 0.000 0.724 183 A CB 1.252 20.291 19.000 0.065 0.000 1.267 183 A HN -0.041 nan 8.150 nan 0.000 0.418 184 D N 0.795 121.213 120.400 0.030 0.000 2.183 184 D HA 0.238 4.815 4.640 -0.105 0.000 0.205 184 D C 0.741 177.154 176.300 0.189 0.000 0.962 184 D CA 1.829 55.861 54.000 0.053 0.000 0.849 184 D CB 0.388 41.184 40.800 -0.006 0.000 0.978 184 D HN 0.720 nan 8.370 nan 0.000 0.488 185 A N 0.231 123.151 122.820 0.167 0.000 2.455 185 A HA 0.441 4.698 4.320 -0.105 0.000 0.300 185 A C -1.992 175.683 177.584 0.153 0.000 1.040 185 A CA -0.617 51.514 52.037 0.157 0.000 0.697 185 A CB 1.669 20.683 19.000 0.023 0.000 1.265 185 A HN 0.113 nan 8.150 nan 0.000 0.407 186 W N 5.144 126.332 121.300 -0.186 0.000 2.475 186 W HA 0.601 5.150 4.660 -0.184 0.000 0.320 186 W C -1.584 174.759 176.519 -0.293 0.000 1.022 186 W CA -1.742 55.423 57.345 -0.299 0.000 1.240 186 W CB 0.767 29.897 29.460 -0.550 0.000 1.328 186 W HN 0.432 nan 8.180 nan 0.000 0.439 187 I N 7.107 127.680 120.570 0.005 0.000 2.406 187 I HA 0.148 4.255 4.170 -0.105 0.000 0.293 187 I C 0.717 176.535 176.117 -0.498 0.000 1.101 187 I CA 0.440 61.615 61.300 -0.208 0.000 1.334 187 I CB -0.284 37.702 38.000 -0.023 0.000 1.421 187 I HN 0.540 nan 8.210 nan 0.000 0.513 188 T N 5.550 119.596 114.554 -0.846 0.000 2.564 188 T HA 0.583 4.870 4.350 -0.105 0.000 0.265 188 T C -1.718 172.415 174.700 -0.945 0.000 0.908 188 T CA -0.423 61.027 62.100 -1.082 0.000 1.166 188 T CB 0.738 68.574 68.868 -1.720 0.000 1.497 188 T HN 0.402 nan 8.240 nan 0.000 0.484 189 W N 0.611 121.784 121.300 -0.211 0.000 2.689 189 W HA 0.550 5.166 4.660 -0.074 0.000 0.340 189 W C 1.004 177.455 176.519 -0.114 0.000 1.060 189 W CA -0.827 56.465 57.345 -0.089 0.000 1.218 189 W CB 0.878 30.365 29.460 0.045 0.000 1.410 189 W HN 0.520 nan 8.180 nan 0.000 0.528 190 I N 2.449 123.076 120.570 0.095 0.000 2.248 190 I HA -0.351 3.756 4.170 -0.105 0.000 0.248 190 I C 2.189 178.293 176.117 -0.022 0.000 1.107 190 I CA 2.242 63.532 61.300 -0.016 0.000 1.373 190 I CB -0.554 37.417 38.000 -0.049 0.000 1.055 190 I HN 0.572 nan 8.210 nan 0.000 0.418 191 D N -1.168 119.181 120.400 -0.085 0.000 2.178 191 D HA -0.303 4.274 4.640 -0.105 0.000 0.201 191 D C 2.015 178.332 176.300 0.029 0.000 0.980 191 D CA 1.366 55.315 54.000 -0.085 0.000 0.842 191 D CB -1.085 39.562 40.800 -0.256 0.000 0.948 191 D HN 0.545 nan 8.370 nan 0.000 0.472 192 W N 1.329 122.647 121.300 0.029 0.000 2.374 192 W HA -0.073 4.539 4.660 -0.080 0.000 0.288 192 W C 3.092 179.602 176.519 -0.016 0.000 1.218 192 W CA 1.400 58.764 57.345 0.031 0.000 1.245 192 W CB -0.222 29.195 29.460 -0.071 0.000 1.126 192 W HN -0.004 nan 8.180 nan 0.000 0.545 193 S N -0.184 115.593 115.700 0.127 0.000 2.388 193 S HA -0.109 4.298 4.470 -0.105 0.000 0.223 193 S C 2.059 176.696 174.600 0.062 0.000 1.034 193 S CA 0.906 59.144 58.200 0.064 0.000 0.963 193 S CB -0.210 62.984 63.200 -0.009 0.000 0.827 193 S HN -0.033 nan 8.310 nan 0.000 0.481 194 K N 1.457 121.883 120.400 0.043 0.000 2.063 194 K HA 0.037 4.294 4.320 -0.105 0.000 0.208 194 K C 2.246 178.891 176.600 0.076 0.000 1.048 194 K CA 1.434 57.738 56.287 0.027 0.000 0.928 194 K CB -0.921 31.588 32.500 0.015 0.000 0.713 194 K HN 0.349 nan 8.250 nan 0.000 0.442 195 S N 1.153 116.930 115.700 0.129 0.000 2.481 195 S HA -0.001 4.406 4.470 -0.105 0.000 0.231 195 S C 0.552 175.209 174.600 0.095 0.000 0.996 195 S CA 0.492 58.763 58.200 0.118 0.000 0.942 195 S CB 0.025 63.182 63.200 -0.071 0.000 0.768 195 S HN 0.274 nan 8.310 nan 0.000 0.520 196 N N 0.878 119.652 118.700 0.123 0.000 2.687 196 N HA 0.176 4.853 4.740 -0.105 0.000 0.275 196 N C -2.531 173.063 175.510 0.139 0.000 1.789 196 N CA -0.857 52.288 53.050 0.159 0.000 0.806 196 N CB 1.328 39.972 38.487 0.261 0.000 1.256 196 N HN 0.174 nan 8.380 nan 0.000 0.500 197 P HA -0.068 nan 4.420 nan 0.000 0.220 197 P C 0.368 177.720 177.300 0.087 0.000 1.148 197 P CA 1.215 64.357 63.100 0.071 0.000 0.803 197 P CB 0.548 32.271 31.700 0.038 0.000 0.782 198 D N -0.967 119.493 120.400 0.100 0.000 2.348 198 D HA 0.009 4.586 4.640 -0.105 0.000 0.211 198 D C 1.828 178.211 176.300 0.138 0.000 0.998 198 D CA 0.207 54.267 54.000 0.100 0.000 0.873 198 D CB -0.426 40.425 40.800 0.086 0.000 0.925 198 D HN 0.107 nan 8.370 nan 0.000 0.524 199 I N 0.383 121.066 120.570 0.188 0.000 2.394 199 I HA 0.039 4.146 4.170 -0.105 0.000 0.251 199 I C 1.475 177.801 176.117 0.348 0.000 1.136 199 I CA 0.863 62.329 61.300 0.277 0.000 1.425 199 I CB -0.129 38.082 38.000 0.353 0.000 1.079 199 I HN 0.001 nan 8.210 nan 0.000 0.425 200 G N -1.964 107.002 108.800 0.277 0.000 2.489 200 G HA2 0.425 4.322 3.960 -0.105 0.000 0.305 200 G HA3 0.425 4.322 3.960 -0.105 0.000 0.305 200 G C -1.258 173.737 174.900 0.159 0.000 1.311 200 G CA -0.515 44.759 45.100 0.290 0.000 0.813 200 G HN -0.198 nan 8.290 nan 0.000 0.480 201 T N 0.968 115.605 114.554 0.139 0.000 2.770 201 T HA 0.650 4.937 4.350 -0.105 0.000 0.283 201 T C 0.358 175.079 174.700 0.035 0.000 0.988 201 T CA 0.288 62.432 62.100 0.072 0.000 0.957 201 T CB 1.249 70.155 68.868 0.063 0.000 0.930 201 T HN 1.101 nan 8.240 nan 0.000 0.443 202 A N 3.497 126.319 122.820 0.003 0.000 2.362 202 A HA 0.589 4.846 4.320 -0.105 0.000 0.276 202 A C 0.005 177.574 177.584 -0.024 0.000 1.153 202 A CA -0.447 51.568 52.037 -0.036 0.000 0.813 202 A CB 0.178 19.150 19.000 -0.046 0.000 1.081 202 A HN 0.690 nan 8.150 nan 0.000 0.507 203 V N 2.817 122.709 119.914 -0.036 0.000 2.384 203 V HA 0.524 4.581 4.120 -0.105 0.000 0.287 203 V C 0.815 176.889 176.094 -0.033 0.000 1.020 203 V CA -0.436 61.852 62.300 -0.022 0.000 0.850 203 V CB 1.100 32.918 31.823 -0.010 0.000 0.987 203 V HN 1.135 nan 8.190 nan 0.000 0.436 204 A N 6.261 129.069 122.820 -0.020 0.000 2.511 204 A HA 0.512 4.769 4.320 -0.105 0.000 0.242 204 A C -0.038 177.532 177.584 -0.022 0.000 1.069 204 A CA -0.025 52.000 52.037 -0.021 0.000 0.763 204 A CB -0.084 18.915 19.000 -0.001 0.000 1.001 204 A HN 0.780 nan 8.150 nan 0.000 0.498 205 I N 1.751 122.297 120.570 -0.041 0.000 2.519 205 I HA 0.104 4.211 4.170 -0.105 0.000 0.287 205 I C 0.294 176.396 176.117 -0.026 0.000 1.047 205 I CA -0.411 60.864 61.300 -0.042 0.000 1.381 205 I CB 0.892 38.842 38.000 -0.083 0.000 1.417 205 I HN 0.704 nan 8.210 nan 0.000 0.540 206 E N 5.391 125.584 120.200 -0.013 0.000 2.653 206 E HA -0.115 4.172 4.350 -0.105 0.000 0.264 206 E C 0.655 177.256 176.600 0.002 0.000 0.949 206 E CA 0.235 56.635 56.400 -0.000 0.000 0.953 206 E CB 0.250 29.951 29.700 0.001 0.000 0.925 206 E HN 0.302 nan 8.360 nan 0.000 0.475 207 K N 2.620 123.036 120.400 0.027 0.000 2.103 207 K HA -0.151 4.106 4.320 -0.105 0.000 0.207 207 K C 1.048 177.682 176.600 0.056 0.000 1.048 207 K CA 1.473 57.796 56.287 0.059 0.000 0.930 207 K CB -0.190 32.353 32.500 0.071 0.000 0.716 207 K HN 0.672 nan 8.250 nan 0.000 0.444 208 D N -0.106 120.313 120.400 0.032 0.000 2.363 208 D HA -0.104 4.473 4.640 -0.105 0.000 0.220 208 D C 1.673 177.978 176.300 0.009 0.000 0.994 208 D CA 0.549 54.564 54.000 0.025 0.000 0.890 208 D CB -0.081 40.728 40.800 0.016 0.000 0.906 208 D HN 0.211 nan 8.370 nan 0.000 0.530 209 L N -0.063 121.155 121.223 -0.008 0.000 2.577 209 L HA 0.192 4.469 4.340 -0.105 0.000 0.225 209 L C 1.155 177.987 176.870 -0.063 0.000 1.053 209 L CA -0.186 54.631 54.840 -0.037 0.000 0.866 209 L CB 0.432 42.461 42.059 -0.050 0.000 1.132 209 L HN -0.131 nan 8.230 nan 0.000 0.486 210 V N 2.421 122.285 119.914 -0.083 0.000 2.872 210 V HA 0.084 4.141 4.120 -0.105 0.000 0.307 210 V C 0.032 175.990 176.094 -0.227 0.000 1.072 210 V CA -0.303 61.886 62.300 -0.185 0.000 1.148 210 V CB 1.461 33.120 31.823 -0.273 0.000 0.954 210 V HN 0.065 nan 8.190 nan 0.000 0.490 211 V N 5.100 124.872 119.914 -0.237 0.000 2.769 211 V HA 0.661 4.718 4.120 -0.105 0.000 0.312 211 V C -1.189 174.789 176.094 -0.193 0.000 1.058 211 V CA -0.900 61.328 62.300 -0.120 0.000 0.952 211 V CB 1.639 33.484 31.823 0.037 0.000 1.019 211 V HN 0.712 nan 8.190 nan 0.000 0.445 212 Y N 2.145 122.535 120.300 0.149 0.000 2.328 212 Y HA 0.773 5.264 4.550 -0.098 0.000 0.336 212 Y C 0.492 176.480 175.900 0.146 0.000 0.960 212 Y CA -0.672 57.538 58.100 0.184 0.000 1.134 212 Y CB 1.779 40.262 38.460 0.039 0.000 1.166 212 Y HN 0.606 nan 8.280 nan 0.000 0.464 213 R N 0.473 121.110 120.500 0.228 0.000 2.902 213 R HA 0.709 4.986 4.340 -0.105 0.000 0.258 213 R C -0.510 175.849 176.300 0.097 0.000 1.071 213 R CA -1.013 55.124 56.100 0.061 0.000 1.024 213 R CB 1.887 32.124 30.300 -0.105 0.000 1.184 213 R HN 0.728 nan 8.270 nan 0.000 0.492 214 T N -1.629 113.003 114.554 0.130 0.000 2.945 214 T HA 0.461 4.748 4.350 -0.105 0.000 0.286 214 T C -0.489 174.402 174.700 0.318 0.000 1.025 214 T CA -0.664 61.593 62.100 0.262 0.000 1.039 214 T CB 1.087 70.057 68.868 0.171 0.000 1.068 214 T HN 0.388 nan 8.240 nan 0.000 0.497 215 F N 2.913 122.998 119.950 0.224 0.000 2.385 215 F HA 0.611 5.074 4.527 -0.107 0.000 0.336 215 F C -0.257 175.526 175.800 -0.028 0.000 1.100 215 F CA -0.579 57.409 58.000 -0.020 0.000 1.116 215 F CB 0.848 39.545 39.000 -0.505 0.000 1.166 215 F HN 0.947 nan 8.300 nan 0.000 0.511 216 N N 3.498 121.649 118.700 -0.916 0.000 2.525 216 N HA 0.655 5.332 4.740 -0.105 0.000 0.270 216 N C -1.735 173.315 175.510 -0.767 0.000 1.321 216 N CA -0.712 51.939 53.050 -0.665 0.000 0.797 216 N CB 1.937 40.265 38.487 -0.265 0.000 1.529 216 N HN 0.491 nan 8.380 nan 0.000 0.491 217 V N -2.788 116.898 119.914 -0.381 0.000 3.007 217 V HA 0.762 4.819 4.120 -0.105 0.000 0.311 217 V C -0.741 175.315 176.094 -0.063 0.000 1.120 217 V CA -0.868 61.326 62.300 -0.176 0.000 0.980 217 V CB 1.771 33.559 31.823 -0.058 0.000 1.033 217 V HN 0.898 nan 8.190 nan 0.000 0.429 218 I N 2.062 122.640 120.570 0.014 0.000 2.571 218 I HA 0.809 4.915 4.170 -0.105 0.000 0.289 218 I C 0.077 176.323 176.117 0.215 0.000 1.115 218 I CA -0.670 60.687 61.300 0.095 0.000 1.045 218 I CB 1.694 39.757 38.000 0.105 0.000 1.238 218 I HN 1.171 nan 8.210 nan 0.000 0.424 219 A N 7.163 130.074 122.820 0.151 0.000 2.354 219 A HA 0.423 4.679 4.320 -0.105 0.000 0.269 219 A C -0.146 177.411 177.584 -0.044 0.000 1.109 219 A CA -0.531 51.567 52.037 0.103 0.000 0.800 219 A CB 0.467 19.489 19.000 0.037 0.000 1.045 219 A HN 0.783 nan 8.150 nan 0.000 0.489 220 K N 2.133 122.333 120.400 -0.332 0.000 2.336 220 K HA 0.138 4.395 4.320 -0.105 0.000 0.262 220 K C -0.516 175.790 176.600 -0.491 0.000 0.992 220 K CA -0.252 55.411 56.287 -1.040 0.000 0.927 220 K CB 0.482 32.436 32.500 -0.910 0.000 0.956 220 K HN 0.526 nan 8.250 nan 0.000 0.495 221 E N 0.674 120.591 120.200 -0.471 0.000 2.376 221 E HA 0.051 4.338 4.350 -0.105 0.000 0.266 221 E C 0.796 177.296 176.600 -0.167 0.000 1.009 221 E CA 1.225 57.492 56.400 -0.222 0.000 0.902 221 E CB 0.698 30.304 29.700 -0.157 0.000 0.972 221 E HN 0.923 nan 8.360 nan 0.000 0.439 222 G N 2.296 111.034 108.800 -0.104 0.000 2.147 222 G HA2 -0.282 3.615 3.960 -0.105 0.000 0.244 222 G HA3 -0.282 3.615 3.960 -0.105 0.000 0.244 222 G C 0.517 175.377 174.900 -0.067 0.000 1.005 222 G CA 0.114 45.171 45.100 -0.071 0.000 0.713 222 G HN 0.792 nan 8.290 nan 0.000 0.515 223 A N 0.243 123.016 122.820 -0.078 0.000 2.555 223 A HA 0.587 4.844 4.320 -0.105 0.000 0.233 223 A C 1.305 178.878 177.584 -0.019 0.000 1.060 223 A CA 1.061 53.067 52.037 -0.052 0.000 0.759 223 A CB 0.165 19.140 19.000 -0.042 0.000 0.995 223 A HN 2.141 nan 8.150 nan 0.000 0.506 224 S N 1.658 117.355 115.700 -0.005 0.000 2.589 224 S HA 0.148 4.555 4.470 -0.105 0.000 0.265 224 S C 1.189 175.803 174.600 0.023 0.000 1.342 224 S CA -0.001 58.204 58.200 0.009 0.000 1.005 224 S CB 0.841 64.049 63.200 0.013 0.000 0.909 224 S HN 0.717 nan 8.310 nan 0.000 0.555 225 K N 0.907 121.323 120.400 0.027 0.000 2.103 225 K HA -0.148 4.109 4.320 -0.105 0.000 0.207 225 K C 1.679 178.316 176.600 0.062 0.000 1.048 225 K CA 1.926 58.236 56.287 0.039 0.000 0.930 225 K CB -0.525 31.995 32.500 0.033 0.000 0.716 225 K HN 0.791 nan 8.250 nan 0.000 0.444 226 E N -0.786 119.453 120.200 0.064 0.000 2.107 226 E HA -0.061 4.226 4.350 -0.105 0.000 0.191 226 E C 1.954 178.620 176.600 0.110 0.000 0.982 226 E CA 1.369 57.827 56.400 0.097 0.000 0.809 226 E CB -0.259 29.486 29.700 0.075 0.000 0.756 226 E HN 0.224 nan 8.360 nan 0.000 0.459 227 T N 1.187 115.787 114.554 0.077 0.000 2.708 227 T HA -0.199 4.088 4.350 -0.105 0.000 0.266 227 T C 1.777 176.545 174.700 0.113 0.000 1.037 227 T CA 1.527 63.680 62.100 0.089 0.000 1.146 227 T CB -0.279 68.623 68.868 0.057 0.000 0.865 227 T HN 0.206 nan 8.240 nan 0.000 0.435 228 Q N 0.751 120.599 119.800 0.079 0.000 2.096 228 Q HA -0.145 4.131 4.340 -0.105 0.000 0.204 228 Q C 2.166 178.215 176.000 0.082 0.000 0.982 228 Q CA 1.390 57.234 55.803 0.067 0.000 0.850 228 Q CB -0.230 28.536 28.738 0.047 0.000 0.901 228 Q HN 0.433 nan 8.270 nan 0.000 0.422 229 D N 0.207 120.674 120.400 0.112 0.000 2.123 229 D HA -0.163 4.414 4.640 -0.105 0.000 0.196 229 D C 1.500 177.877 176.300 0.130 0.000 0.992 229 D CA 0.909 55.001 54.000 0.153 0.000 0.833 229 D CB -0.249 40.680 40.800 0.215 0.000 0.954 229 D HN 0.143 nan 8.370 nan 0.000 0.455 230 F N 1.115 120.989 119.950 -0.125 0.000 2.146 230 F HA -0.058 4.405 4.527 -0.106 0.000 0.298 230 F C 2.167 177.891 175.800 -0.127 0.000 1.096 230 F CA 0.737 58.497 58.000 -0.399 0.000 1.275 230 F CB -0.317 38.418 39.000 -0.442 0.000 1.008 230 F HN -0.137 nan 8.300 nan 0.000 0.480 231 I N 0.230 120.761 120.570 -0.064 0.000 2.163 231 I HA -0.358 3.749 4.170 -0.105 0.000 0.243 231 I C 2.673 178.730 176.117 -0.099 0.000 1.085 231 I CA 1.399 62.644 61.300 -0.092 0.000 1.347 231 I CB -0.897 37.110 38.000 0.012 0.000 1.044 231 I HN 0.214 nan 8.210 nan 0.000 0.408 232 A N -0.187 122.615 122.820 -0.030 0.000 1.940 232 A HA -0.296 3.961 4.320 -0.105 0.000 0.219 232 A C 2.284 179.872 177.584 0.007 0.000 1.176 232 A CA 1.586 53.625 52.037 0.003 0.000 0.631 232 A CB -1.063 17.969 19.000 0.053 0.000 0.814 232 A HN 0.545 nan 8.150 nan 0.000 0.446 233 Y N 0.540 120.745 120.300 -0.158 0.000 2.333 233 Y HA -0.085 4.402 4.550 -0.105 0.000 0.290 233 Y C 1.787 177.572 175.900 -0.192 0.000 1.144 233 Y CA 1.277 59.288 58.100 -0.149 0.000 1.228 233 Y CB -0.238 38.088 38.460 -0.222 0.000 0.985 233 Y HN 0.237 nan 8.280 nan 0.000 0.542 234 L N -0.922 120.146 121.223 -0.259 0.000 2.353 234 L HA -0.170 4.107 4.340 -0.105 0.000 0.220 234 L C 1.560 178.437 176.870 0.013 0.000 1.133 234 L CA 1.302 56.065 54.840 -0.128 0.000 0.798 234 L CB -0.398 41.637 42.059 -0.039 0.000 0.922 234 L HN 0.105 nan 8.230 nan 0.000 0.445 235 S N -1.135 114.521 115.700 -0.073 0.000 2.568 235 S HA 0.079 4.486 4.470 -0.105 0.000 0.232 235 S C 0.812 175.367 174.600 -0.074 0.000 0.975 235 S CA -0.297 57.865 58.200 -0.063 0.000 0.949 235 S CB 0.211 63.354 63.200 -0.094 0.000 0.829 235 S HN 0.466 nan 8.310 nan 0.000 0.479 236 S N 1.003 116.606 115.700 -0.162 0.000 2.624 236 S HA 0.410 4.817 4.470 -0.105 0.000 0.263 236 S C 1.001 175.522 174.600 -0.130 0.000 1.287 236 S CA -0.524 57.572 58.200 -0.172 0.000 0.990 236 S CB 0.903 63.901 63.200 -0.337 0.000 0.950 236 S HN 0.012 nan 8.310 nan 0.000 0.561 237 K N 1.136 121.487 120.400 -0.082 0.000 2.063 237 K HA -0.124 4.133 4.320 -0.105 0.000 0.208 237 K C 2.239 178.795 176.600 -0.073 0.000 1.048 237 K CA 1.977 58.237 56.287 -0.046 0.000 0.928 237 K CB -0.351 32.137 32.500 -0.019 0.000 0.713 237 K HN 0.775 nan 8.250 nan 0.000 0.442 238 E N -0.040 120.087 120.200 -0.123 0.000 2.051 238 E HA -0.183 4.103 4.350 -0.105 0.000 0.192 238 E C 2.057 178.546 176.600 -0.185 0.000 0.991 238 E CA 1.381 57.707 56.400 -0.124 0.000 0.799 238 E CB -0.607 29.046 29.700 -0.080 0.000 0.748 238 E HN 0.303 nan 8.360 nan 0.000 0.449 239 A N 2.244 124.871 122.820 -0.322 0.000 1.902 239 A HA -0.194 4.063 4.320 -0.105 0.000 0.217 239 A C 2.194 179.738 177.584 -0.066 0.000 1.181 239 A CA 1.775 53.649 52.037 -0.271 0.000 0.623 239 A CB -0.450 18.370 19.000 -0.300 0.000 0.818 239 A HN 0.175 nan 8.150 nan 0.000 0.443 240 K N -0.664 119.750 120.400 0.023 0.000 2.044 240 K HA -0.237 4.020 4.320 -0.105 0.000 0.210 240 K C 2.092 178.695 176.600 0.004 0.000 1.049 240 K CA 1.746 58.087 56.287 0.090 0.000 0.927 240 K CB -0.131 32.422 32.500 0.089 0.000 0.713 240 K HN 0.498 nan 8.250 nan 0.000 0.443 241 E N 1.271 121.450 120.200 -0.035 0.000 2.107 241 E HA -0.084 4.203 4.350 -0.105 0.000 0.191 241 E C 1.735 178.288 176.600 -0.078 0.000 0.982 241 E CA 0.952 57.324 56.400 -0.047 0.000 0.809 241 E CB -0.092 29.581 29.700 -0.045 0.000 0.756 241 E HN 0.261 nan 8.360 nan 0.000 0.459 242 I N -0.346 120.150 120.570 -0.124 0.000 2.202 242 I HA -0.207 3.900 4.170 -0.105 0.000 0.242 242 I C 1.739 177.770 176.117 -0.143 0.000 1.091 242 I CA 0.745 61.950 61.300 -0.159 0.000 1.368 242 I CB -0.274 37.582 38.000 -0.240 0.000 1.058 242 I HN 0.074 nan 8.210 nan 0.000 0.410 243 F N 1.305 121.090 119.950 -0.276 0.000 2.126 243 F HA -0.262 4.201 4.527 -0.107 0.000 0.299 243 F C 2.561 178.298 175.800 -0.106 0.000 1.096 243 F CA 1.668 59.436 58.000 -0.388 0.000 1.255 243 F CB -0.560 37.806 39.000 -1.056 0.000 0.997 243 F HN -0.046 nan 8.300 nan 0.000 0.479 244 K N 1.155 121.579 120.400 0.040 0.000 2.103 244 K HA -0.238 4.018 4.320 -0.105 0.000 0.207 244 K C 2.093 178.683 176.600 -0.017 0.000 1.048 244 K CA 1.767 58.061 56.287 0.011 0.000 0.930 244 K CB -0.207 32.282 32.500 -0.018 0.000 0.716 244 K HN 0.332 nan 8.250 nan 0.000 0.444 245 K N -0.847 119.507 120.400 -0.078 0.000 2.365 245 K HA -0.140 4.117 4.320 -0.105 0.000 0.199 245 K C 0.720 177.123 176.600 -0.328 0.000 1.045 245 K CA 1.117 57.272 56.287 -0.220 0.000 0.962 245 K CB -0.033 32.276 32.500 -0.318 0.000 0.759 245 K HN 0.200 nan 8.250 nan 0.000 0.469 246 Y N 0.305 120.595 120.300 -0.017 0.000 2.457 246 Y HA 0.244 4.729 4.550 -0.107 0.000 0.263 246 Y C 1.411 177.239 175.900 -0.120 0.000 1.164 246 Y CA 0.366 58.459 58.100 -0.012 0.000 1.274 246 Y CB 1.148 39.665 38.460 0.095 0.000 1.097 246 Y HN 0.393 nan 8.280 nan 0.000 0.523 247 G N -1.588 107.205 108.800 -0.012 0.000 2.179 247 G HA2 -0.246 3.651 3.960 -0.105 0.000 0.220 247 G HA3 -0.246 3.651 3.960 -0.105 0.000 0.220 247 G C -0.326 174.442 174.900 -0.220 0.000 0.990 247 G CA -0.603 44.409 45.100 -0.148 0.000 0.646 247 G HN 0.237 nan 8.290 nan 0.000 0.517 248 W N 1.480 122.727 121.300 -0.090 0.000 2.311 248 W HA 0.784 5.384 4.660 -0.100 0.000 0.310 248 W C 0.969 177.318 176.519 -0.284 0.000 1.274 248 W CA -0.488 56.737 57.345 -0.200 0.000 1.215 248 W CB 0.495 29.778 29.460 -0.294 0.000 1.227 248 W HN 0.149 nan 8.180 nan 0.000 0.523 249 R N 1.193 121.520 120.500 -0.289 0.000 2.960 249 R HA 0.396 4.672 4.340 -0.105 0.000 0.249 249 R C 0.688 176.574 176.300 -0.690 0.000 1.192 249 R CA -0.880 54.911 56.100 -0.514 0.000 1.035 249 R CB 1.779 31.676 30.300 -0.673 0.000 1.234 249 R HN 0.467 nan 8.270 nan 0.000 0.493 250 E N -0.370 119.489 120.200 -0.569 0.000 2.354 250 E HA 0.035 4.322 4.350 -0.105 0.000 0.203 250 E C -0.636 175.982 176.600 0.031 0.000 0.841 250 E CA 0.244 56.361 56.400 -0.471 0.000 1.046 250 E CB 0.257 29.438 29.700 -0.865 0.000 1.040 250 E HN 0.682 nan 8.360 nan 0.000 0.504 251 H N 0.000 119.256 119.070 0.310 0.000 2.539 251 H HA 0.000 4.493 4.556 -0.105 0.000 0.296 251 H CA 0.000 56.155 56.048 0.178 0.000 1.023 251 H CB 0.000 29.812 29.762 0.084 0.000 1.292 251 H HN 0.000 nan 8.280 nan 0.000 0.496