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 3bxo_1_A DATA FIRST_RESID 2 DATA SEQUENCE YEVDHADVYD LFYLGRGKDY AAEASDIADL VRSRTPEASS LLDVACGTGT DATA SEQUENCE HLEHFTKEFG DTAGLELSED MLTHARKRLP DATLHQGDMR DFRLGRKFSA DATA SEQUENCE VVSMFSSVGY LKTTEELGAA VASFAEHLEP GGVVVVEPWW FPETFADGWV DATA SEQUENCE SADVVRRDGR TVARVSHSVR EGNATRMEVH FTVADPGKGV RHFSDVHLIT DATA SEQUENCE LFHQAEYEAA FTAAGLRVEY LEGGPSGRGL FVGVPA 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 2 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.929 175.900 0.048 0.000 1.272 2 Y CA 0.000 58.125 58.100 0.042 0.000 1.940 2 Y CB 0.000 38.490 38.460 0.051 0.000 1.050 3 E N 3.384 123.580 120.200 -0.007 0.000 2.248 3 E HA 0.823 5.118 4.350 -0.093 0.000 0.272 3 E C -1.134 175.243 176.600 -0.372 0.000 1.008 3 E CA -0.786 55.512 56.400 -0.170 0.000 0.856 3 E CB 2.477 32.141 29.700 -0.060 0.000 1.120 3 E HN 0.301 nan 8.360 nan 0.000 0.397 4 V N 1.387 121.145 119.914 -0.259 0.000 2.971 4 V HA 0.173 4.237 4.120 -0.093 0.000 0.309 4 V C -1.221 174.760 176.094 -0.188 0.000 1.130 4 V CA -0.956 61.203 62.300 -0.235 0.000 0.964 4 V CB 2.385 34.083 31.823 -0.209 0.000 1.029 4 V HN 0.726 nan 8.190 nan 0.000 0.427 5 D N 2.645 122.942 120.400 -0.172 0.000 2.336 5 D HA 0.198 4.782 4.640 -0.093 0.000 0.249 5 D C 1.153 177.288 176.300 -0.275 0.000 1.213 5 D CA 0.144 54.027 54.000 -0.196 0.000 0.870 5 D CB 0.664 41.416 40.800 -0.079 0.000 1.076 5 D HN 0.719 nan 8.370 nan 0.000 0.483 6 H N 2.776 121.438 119.070 -0.679 0.000 2.265 6 H HA -0.227 4.273 4.556 -0.093 0.000 0.295 6 H C 1.886 176.460 175.328 -1.256 0.000 1.084 6 H CA 1.403 56.806 56.048 -1.076 0.000 1.261 6 H CB 0.244 29.329 29.762 -1.129 0.000 1.360 6 H HN 0.577 nan 8.280 nan 0.000 0.487 7 A N 1.298 123.642 122.820 -0.793 0.000 1.917 7 A HA -0.233 4.031 4.320 -0.093 0.000 0.219 7 A C 1.882 179.231 177.584 -0.392 0.000 1.182 7 A CA 2.124 53.770 52.037 -0.653 0.000 0.633 7 A CB -0.376 18.093 19.000 -0.885 0.000 0.819 7 A HN 0.352 nan 8.150 nan 0.000 0.448 8 D N -0.525 119.711 120.400 -0.273 0.000 2.144 8 D HA -0.082 4.502 4.640 -0.093 0.000 0.199 8 D C 2.041 178.294 176.300 -0.078 0.000 0.984 8 D CA 1.276 55.228 54.000 -0.079 0.000 0.834 8 D CB -0.299 40.493 40.800 -0.013 0.000 0.955 8 D HN 0.234 nan 8.370 nan 0.000 0.465 9 V N 0.687 120.479 119.914 -0.204 0.000 2.307 9 V HA -0.248 3.816 4.120 -0.093 0.000 0.245 9 V C 2.086 178.161 176.094 -0.032 0.000 1.045 9 V CA 1.275 63.485 62.300 -0.149 0.000 1.024 9 V CB -0.645 31.043 31.823 -0.225 0.000 0.651 9 V HN 0.143 nan 8.190 nan 0.000 0.449 10 Y N 0.759 121.030 120.300 -0.049 0.000 2.165 10 Y HA -0.190 4.304 4.550 -0.094 0.000 0.286 10 Y C 2.503 178.610 175.900 0.344 0.000 1.155 10 Y CA 0.888 59.099 58.100 0.185 0.000 1.164 10 Y CB -1.157 37.444 38.460 0.235 0.000 0.978 10 Y HN 0.335 nan 8.280 nan 0.000 0.513 11 D N -0.087 120.506 120.400 0.321 0.000 2.084 11 D HA -0.174 4.411 4.640 -0.093 0.000 0.194 11 D C 2.406 178.842 176.300 0.227 0.000 0.990 11 D CA 1.071 55.212 54.000 0.235 0.000 0.826 11 D CB -0.735 40.112 40.800 0.080 0.000 0.971 11 D HN 0.294 nan 8.370 nan 0.000 0.453 12 L N -0.105 121.224 121.223 0.177 0.000 2.042 12 L HA -0.175 4.110 4.340 -0.093 0.000 0.210 12 L C 2.283 179.271 176.870 0.195 0.000 1.076 12 L CA 1.138 56.069 54.840 0.152 0.000 0.749 12 L CB -0.275 41.859 42.059 0.125 0.000 0.893 12 L HN -0.073 nan 8.230 nan 0.000 0.432 13 F N -0.453 119.584 119.950 0.145 0.000 2.046 13 F HA -0.310 4.161 4.527 -0.094 0.000 0.297 13 F C 2.067 177.894 175.800 0.045 0.000 1.123 13 F CA 1.889 59.948 58.000 0.099 0.000 1.199 13 F CB -0.690 38.390 39.000 0.134 0.000 0.972 13 F HN 0.065 nan 8.300 nan 0.000 0.474 14 Y N 0.171 120.582 120.300 0.185 0.000 2.333 14 Y HA -0.189 4.307 4.550 -0.090 0.000 0.290 14 Y C 2.403 178.281 175.900 -0.038 0.000 1.144 14 Y CA 1.336 59.455 58.100 0.032 0.000 1.228 14 Y CB -0.632 37.999 38.460 0.285 0.000 0.985 14 Y HN 0.145 nan 8.280 nan 0.000 0.542 15 L N -1.317 119.986 121.223 0.134 0.000 2.023 15 L HA -0.127 4.157 4.340 -0.093 0.000 0.205 15 L C 2.648 179.506 176.870 -0.020 0.000 1.073 15 L CA 1.369 56.255 54.840 0.077 0.000 0.745 15 L CB -1.012 41.091 42.059 0.073 0.000 0.900 15 L HN 0.306 nan 8.230 nan 0.000 0.435 16 G N -0.847 107.914 108.800 -0.066 0.000 2.432 16 G HA2 -0.264 3.640 3.960 -0.093 0.000 0.219 16 G HA3 -0.264 3.640 3.960 -0.093 0.000 0.219 16 G C 1.718 176.498 174.900 -0.200 0.000 1.135 16 G CA 0.277 45.317 45.100 -0.099 0.000 0.767 16 G HN 0.219 nan 8.290 nan 0.000 0.550 17 R N 0.074 120.330 120.500 -0.407 0.000 2.189 17 R HA 0.051 4.335 4.340 -0.093 0.000 0.223 17 R C 1.874 178.073 176.300 -0.168 0.000 1.092 17 R CA 1.034 56.874 56.100 -0.433 0.000 0.989 17 R CB -0.192 29.678 30.300 -0.716 0.000 0.876 17 R HN 0.446 nan 8.270 nan 0.000 0.457 18 G N 0.692 109.428 108.800 -0.106 0.000 2.184 18 G HA2 -0.271 3.633 3.960 -0.093 0.000 0.206 18 G HA3 -0.271 3.633 3.960 -0.093 0.000 0.206 18 G C -0.109 174.767 174.900 -0.041 0.000 0.995 18 G CA 0.055 45.124 45.100 -0.052 0.000 0.651 18 G HN 0.352 nan 8.290 nan 0.000 0.511 19 K N 1.110 121.495 120.400 -0.025 0.000 2.416 19 K HA 0.311 4.575 4.320 -0.093 0.000 0.283 19 K C -0.837 175.699 176.600 -0.108 0.000 1.037 19 K CA -0.007 56.221 56.287 -0.099 0.000 0.995 19 K CB 0.369 32.783 32.500 -0.143 0.000 0.938 19 K HN 0.049 nan 8.250 nan 0.000 0.475 20 D N 4.927 125.226 120.400 -0.169 0.000 2.485 20 D HA 0.072 4.656 4.640 -0.093 0.000 0.229 20 D C 0.179 176.363 176.300 -0.194 0.000 1.101 20 D CA -0.339 53.588 54.000 -0.122 0.000 0.906 20 D CB 0.162 40.902 40.800 -0.100 0.000 1.019 20 D HN 0.526 nan 8.370 nan 0.000 0.516 21 Y N 2.134 122.298 120.300 -0.227 0.000 2.207 21 Y HA -0.203 4.290 4.550 -0.095 0.000 0.287 21 Y C 2.402 178.060 175.900 -0.403 0.000 1.156 21 Y CA 1.571 59.486 58.100 -0.308 0.000 1.182 21 Y CB -0.149 38.080 38.460 -0.386 0.000 0.979 21 Y HN 0.540 nan 8.280 nan 0.000 0.521 22 A N 0.047 122.582 122.820 -0.474 0.000 1.845 22 A HA -0.156 4.109 4.320 -0.093 0.000 0.215 22 A C 2.459 179.835 177.584 -0.348 0.000 1.195 22 A CA 1.963 53.509 52.037 -0.818 0.000 0.616 22 A CB -1.362 17.311 19.000 -0.545 0.000 0.832 22 A HN 0.396 nan 8.150 nan 0.000 0.443 23 A N -0.464 122.231 122.820 -0.208 0.000 1.902 23 A HA -0.181 4.083 4.320 -0.093 0.000 0.217 23 A C 1.949 179.473 177.584 -0.101 0.000 1.181 23 A CA 1.728 53.691 52.037 -0.123 0.000 0.623 23 A CB -0.573 18.368 19.000 -0.099 0.000 0.818 23 A HN 0.651 nan 8.150 nan 0.000 0.443 24 E N -0.356 119.776 120.200 -0.115 0.000 2.051 24 E HA -0.140 4.155 4.350 -0.093 0.000 0.192 24 E C 2.392 178.974 176.600 -0.030 0.000 0.991 24 E CA 0.974 57.328 56.400 -0.077 0.000 0.799 24 E CB -0.307 29.348 29.700 -0.076 0.000 0.748 24 E HN 0.610 nan 8.360 nan 0.000 0.449 25 A N 1.014 123.803 122.820 -0.053 0.000 1.908 25 A HA -0.248 4.017 4.320 -0.093 0.000 0.218 25 A C 2.272 179.935 177.584 0.131 0.000 1.181 25 A CA 2.049 54.034 52.037 -0.087 0.000 0.627 25 A CB -0.735 18.077 19.000 -0.313 0.000 0.818 25 A HN 0.270 nan 8.150 nan 0.000 0.445 26 S N -0.296 115.421 115.700 0.029 0.000 2.368 26 S HA -0.196 4.218 4.470 -0.093 0.000 0.225 26 S C 1.673 176.314 174.600 0.068 0.000 1.030 26 S CA 1.750 59.981 58.200 0.052 0.000 0.999 26 S CB -0.550 62.645 63.200 -0.008 0.000 0.844 26 S HN 0.536 nan 8.310 nan 0.000 0.459 27 D N 1.323 121.744 120.400 0.035 0.000 2.117 27 D HA -0.057 4.528 4.640 -0.093 0.000 0.197 27 D C 1.993 178.331 176.300 0.062 0.000 0.987 27 D CA 0.960 54.975 54.000 0.025 0.000 0.829 27 D CB -0.335 40.458 40.800 -0.012 0.000 0.961 27 D HN 0.360 nan 8.370 nan 0.000 0.460 28 I N 1.155 121.792 120.570 0.112 0.000 2.226 28 I HA -0.196 3.919 4.170 -0.093 0.000 0.245 28 I C 2.450 178.677 176.117 0.182 0.000 1.100 28 I CA 0.711 62.097 61.300 0.143 0.000 1.374 28 I CB -1.347 36.809 38.000 0.260 0.000 1.057 28 I HN -0.109 nan 8.210 nan 0.000 0.413 29 A N 0.747 123.738 122.820 0.285 0.000 1.908 29 A HA -0.226 4.038 4.320 -0.093 0.000 0.218 29 A C 1.980 179.698 177.584 0.223 0.000 1.181 29 A CA 2.055 54.300 52.037 0.346 0.000 0.627 29 A CB -0.645 18.500 19.000 0.243 0.000 0.818 29 A HN 0.376 nan 8.150 nan 0.000 0.445 30 D N -0.458 120.016 120.400 0.123 0.000 2.117 30 D HA -0.122 4.462 4.640 -0.093 0.000 0.197 30 D C 1.828 178.172 176.300 0.074 0.000 0.987 30 D CA 1.167 55.215 54.000 0.080 0.000 0.829 30 D CB -0.492 40.333 40.800 0.041 0.000 0.961 30 D HN 0.329 nan 8.370 nan 0.000 0.460 31 L N 0.790 122.051 121.223 0.064 0.000 1.989 31 L HA -0.162 4.122 4.340 -0.093 0.000 0.211 31 L C 2.315 179.214 176.870 0.049 0.000 1.071 31 L CA 1.391 56.254 54.840 0.037 0.000 0.749 31 L CB -0.670 41.403 42.059 0.023 0.000 0.890 31 L HN -0.114 nan 8.230 nan 0.000 0.431 32 V N 0.066 120.023 119.914 0.072 0.000 2.287 32 V HA -0.345 3.720 4.120 -0.093 0.000 0.248 32 V C 2.747 178.890 176.094 0.082 0.000 1.053 32 V CA 2.307 64.638 62.300 0.052 0.000 1.027 32 V CB -0.620 31.220 31.823 0.027 0.000 0.646 32 V HN 0.489 nan 8.190 nan 0.000 0.447 33 R N 0.653 121.240 120.500 0.146 0.000 2.096 33 R HA -0.150 4.134 4.340 -0.093 0.000 0.235 33 R C 2.529 178.873 176.300 0.073 0.000 1.127 33 R CA 1.610 57.787 56.100 0.127 0.000 0.968 33 R CB -0.705 29.681 30.300 0.143 0.000 0.861 33 R HN 0.695 nan 8.270 nan 0.000 0.440 34 S N 0.507 116.241 115.700 0.057 0.000 2.440 34 S HA -0.158 4.256 4.470 -0.093 0.000 0.240 34 S C 1.785 176.405 174.600 0.032 0.000 1.014 34 S CA 1.250 59.472 58.200 0.037 0.000 0.980 34 S CB -0.004 63.211 63.200 0.025 0.000 0.775 34 S HN 0.176 nan 8.310 nan 0.000 0.499 35 R N -0.080 120.441 120.500 0.035 0.000 2.316 35 R HA 0.347 4.631 4.340 -0.093 0.000 0.201 35 R C -0.033 176.286 176.300 0.031 0.000 0.888 35 R CA 0.724 56.843 56.100 0.031 0.000 1.041 35 R CB 0.473 30.793 30.300 0.032 0.000 1.115 35 R HN 0.360 nan 8.270 nan 0.000 0.559 36 T N 1.987 116.562 114.554 0.034 0.000 3.209 36 T HA 0.202 4.497 4.350 -0.093 0.000 0.366 36 T C -2.393 172.339 174.700 0.054 0.000 1.293 36 T CA -1.220 60.899 62.100 0.032 0.000 1.417 36 T CB 1.912 70.785 68.868 0.008 0.000 1.013 36 T HN -0.072 nan 8.240 nan 0.000 0.572 37 P HA -0.046 nan 4.420 nan 0.000 0.220 37 P C 0.776 178.124 177.300 0.080 0.000 1.148 37 P CA 1.012 64.152 63.100 0.067 0.000 0.803 37 P CB 0.432 32.161 31.700 0.048 0.000 0.782 38 E N -0.458 119.781 120.200 0.064 0.000 2.403 38 E HA 0.264 4.559 4.350 -0.093 0.000 0.188 38 E C 0.349 177.002 176.600 0.088 0.000 1.056 38 E CA -0.532 55.910 56.400 0.070 0.000 0.892 38 E CB -0.125 29.603 29.700 0.047 0.000 1.049 38 E HN 0.132 nan 8.360 nan 0.000 0.465 39 A N 1.529 124.409 122.820 0.099 0.000 2.591 39 A HA -0.045 4.219 4.320 -0.093 0.000 0.244 39 A C 1.088 178.775 177.584 0.171 0.000 1.031 39 A CA 0.946 53.018 52.037 0.058 0.000 0.767 39 A CB 0.006 19.003 19.000 -0.006 0.000 0.942 39 A HN 0.280 nan 8.150 nan 0.000 0.514 40 S N 0.206 115.953 115.700 0.078 0.000 2.787 40 S HA 0.434 4.848 4.470 -0.093 0.000 0.255 40 S C 0.148 174.823 174.600 0.126 0.000 1.051 40 S CA 0.447 58.747 58.200 0.168 0.000 1.124 40 S CB -0.412 62.854 63.200 0.109 0.000 1.104 40 S HN 1.897 nan 8.310 nan 0.000 0.623 41 S N 0.735 116.430 115.700 -0.010 0.000 2.570 41 S HA 0.812 5.226 4.470 -0.093 0.000 0.270 41 S C -1.369 173.205 174.600 -0.043 0.000 1.149 41 S CA -0.830 57.408 58.200 0.063 0.000 0.837 41 S CB 1.871 65.120 63.200 0.081 0.000 1.124 41 S HN 0.762 nan 8.310 nan 0.000 0.465 42 L N 1.351 122.624 121.223 0.083 0.000 2.505 42 L HA 0.793 5.078 4.340 -0.093 0.000 0.259 42 L C -2.302 174.445 176.870 -0.204 0.000 0.952 42 L CA -0.937 53.803 54.840 -0.167 0.000 0.840 42 L CB 1.916 43.728 42.059 -0.411 0.000 1.358 42 L HN 0.875 nan 8.230 nan 0.000 0.409 43 L N 3.543 124.431 121.223 -0.559 0.000 2.313 43 L HA 0.587 4.872 4.340 -0.093 0.000 0.283 43 L C -1.184 175.407 176.870 -0.466 0.000 1.013 43 L CA 0.153 54.533 54.840 -0.766 0.000 0.816 43 L CB 1.476 42.703 42.059 -1.386 0.000 1.236 43 L HN 0.591 nan 8.230 nan 0.000 0.419 44 D N 4.153 124.389 120.400 -0.274 0.000 2.427 44 D HA 0.268 4.852 4.640 -0.093 0.000 0.226 44 D C -0.882 175.300 176.300 -0.196 0.000 1.076 44 D CA -0.112 53.807 54.000 -0.135 0.000 0.849 44 D CB 1.319 42.183 40.800 0.105 0.000 1.052 44 D HN 0.324 nan 8.370 nan 0.000 0.515 45 V N 3.119 122.856 119.914 -0.296 0.000 2.530 45 V HA 0.438 4.502 4.120 -0.093 0.000 0.282 45 V C 0.961 176.974 176.094 -0.135 0.000 1.048 45 V CA -0.126 61.972 62.300 -0.337 0.000 0.997 45 V CB 0.794 32.287 31.823 -0.550 0.000 0.987 45 V HN 0.848 nan 8.190 nan 0.000 0.477 46 A N 3.345 126.105 122.820 -0.099 0.000 2.739 46 A HA -0.221 4.043 4.320 -0.093 0.000 0.296 46 A C 1.401 179.016 177.584 0.052 0.000 1.488 46 A CA 0.706 52.741 52.037 -0.004 0.000 0.746 46 A CB -2.103 16.930 19.000 0.053 0.000 1.047 46 A HN 1.888 nan 8.150 nan 0.000 0.477 47 C N -1.884 117.437 119.300 0.035 0.000 2.443 47 C HA 0.402 4.807 4.460 -0.093 0.000 0.290 47 C C 2.522 177.568 174.990 0.094 0.000 1.476 47 C CA 0.452 59.525 59.018 0.092 0.000 1.772 47 C CB -1.793 25.984 27.740 0.062 0.000 1.714 47 C HN 2.689 nan 8.230 nan 0.000 0.562 48 G N 1.592 110.434 108.800 0.069 0.000 2.622 48 G HA2 -0.384 3.521 3.960 -0.093 0.000 0.307 48 G HA3 -0.384 3.521 3.960 -0.093 0.000 0.307 48 G C 0.870 175.788 174.900 0.030 0.000 1.226 48 G CA 2.100 47.235 45.100 0.059 0.000 0.997 48 G HN 1.362 nan 8.290 nan 0.000 0.551 49 T N -1.081 113.476 114.554 0.005 0.000 3.169 49 T HA 0.462 4.756 4.350 -0.093 0.000 0.250 49 T C 2.196 176.869 174.700 -0.046 0.000 1.111 49 T CA 1.396 63.492 62.100 -0.008 0.000 1.010 49 T CB -0.036 68.818 68.868 -0.024 0.000 0.984 49 T HN 2.734 nan 8.240 nan 0.000 0.537 50 G N 0.872 109.645 108.800 -0.045 0.000 2.143 50 G HA2 -0.330 3.575 3.960 -0.093 0.000 0.248 50 G HA3 -0.330 3.575 3.960 -0.093 0.000 0.248 50 G C 0.807 175.629 174.900 -0.131 0.000 0.991 50 G CA 0.548 45.618 45.100 -0.051 0.000 0.689 50 G HN 0.550 nan 8.290 nan 0.000 0.522 51 T N -0.277 114.106 114.554 -0.284 0.000 2.708 51 T HA -0.094 4.201 4.350 -0.093 0.000 0.266 51 T C 1.830 176.408 174.700 -0.203 0.000 1.037 51 T CA 1.991 63.841 62.100 -0.416 0.000 1.146 51 T CB -0.317 67.964 68.868 -0.978 0.000 0.865 51 T HN 0.701 nan 8.240 nan 0.000 0.435 52 H N 0.391 119.432 119.070 -0.049 0.000 2.357 52 H HA 0.076 4.577 4.556 -0.092 0.000 0.301 52 H C 2.162 177.299 175.328 -0.319 0.000 1.082 52 H CA 0.843 56.773 56.048 -0.197 0.000 1.342 52 H CB -0.314 29.246 29.762 -0.336 0.000 1.389 52 H HN 0.049 nan 8.280 nan 0.000 0.511 53 L N 1.404 122.663 121.223 0.060 0.000 2.051 53 L HA -0.234 4.050 4.340 -0.093 0.000 0.214 53 L C 2.224 179.131 176.870 0.063 0.000 1.076 53 L CA 1.792 56.729 54.840 0.162 0.000 0.758 53 L CB -0.622 41.518 42.059 0.136 0.000 0.890 53 L HN 0.348 nan 8.230 nan 0.000 0.433 54 E N -1.432 118.717 120.200 -0.085 0.000 2.033 54 E HA -0.283 4.011 4.350 -0.093 0.000 0.199 54 E C 2.143 178.629 176.600 -0.190 0.000 1.011 54 E CA 1.725 58.006 56.400 -0.198 0.000 0.815 54 E CB -0.198 29.268 29.700 -0.391 0.000 0.755 54 E HN 0.669 nan 8.360 nan 0.000 0.451 55 H N -1.077 117.958 119.070 -0.059 0.000 2.387 55 H HA -0.121 4.378 4.556 -0.094 0.000 0.299 55 H C 2.123 177.492 175.328 0.069 0.000 1.090 55 H CA 1.159 57.180 56.048 -0.045 0.000 1.332 55 H CB -0.275 29.413 29.762 -0.123 0.000 1.386 55 H HN 0.262 nan 8.280 nan 0.000 0.516 56 F N 1.330 121.418 119.950 0.231 0.000 2.186 56 F HA -0.120 4.361 4.527 -0.077 0.000 0.299 56 F C 2.631 178.553 175.800 0.202 0.000 1.090 56 F CA 0.905 59.049 58.000 0.240 0.000 1.307 56 F CB -0.950 38.194 39.000 0.240 0.000 1.019 56 F HN 0.044 nan 8.300 nan 0.000 0.489 57 T N -0.562 114.179 114.554 0.313 0.000 2.746 57 T HA -0.232 4.062 4.350 -0.093 0.000 0.267 57 T C 2.040 176.826 174.700 0.144 0.000 1.039 57 T CA 1.589 63.812 62.100 0.205 0.000 1.142 57 T CB -0.185 68.754 68.868 0.119 0.000 0.866 57 T HN 0.076 nan 8.240 nan 0.000 0.444 58 K N 0.662 121.121 120.400 0.099 0.000 2.148 58 K HA -0.047 4.217 4.320 -0.093 0.000 0.204 58 K C 2.368 178.977 176.600 0.015 0.000 1.050 58 K CA 0.891 57.208 56.287 0.049 0.000 0.942 58 K CB 0.109 32.630 32.500 0.035 0.000 0.724 58 K HN 0.185 nan 8.250 nan 0.000 0.446 59 E N -0.549 119.660 120.200 0.015 0.000 2.028 59 E HA -0.130 4.164 4.350 -0.093 0.000 0.191 59 E C 1.481 177.811 176.600 -0.450 0.000 0.988 59 E CA 1.299 57.551 56.400 -0.248 0.000 0.799 59 E CB -0.001 29.504 29.700 -0.325 0.000 0.755 59 E HN 0.333 nan 8.360 nan 0.000 0.447 60 F N -1.105 118.915 119.950 0.117 0.000 2.704 60 F HA 0.277 4.764 4.527 -0.066 0.000 0.304 60 F C 1.840 177.688 175.800 0.079 0.000 1.094 60 F CA 0.476 58.528 58.000 0.086 0.000 1.275 60 F CB 0.526 39.571 39.000 0.076 0.000 1.073 60 F HN 0.136 nan 8.300 nan 0.000 0.586 61 G N 0.155 109.082 108.800 0.212 0.000 3.639 61 G HA2 -0.398 3.507 3.960 -0.093 0.000 0.224 61 G HA3 -0.398 3.507 3.960 -0.093 0.000 0.224 61 G C 0.426 175.421 174.900 0.158 0.000 1.339 61 G CA 0.651 45.841 45.100 0.150 0.000 0.933 61 G HN 0.353 nan 8.290 nan 0.000 0.568 62 D N 2.401 122.908 120.400 0.178 0.000 2.468 62 D HA 0.526 5.111 4.640 -0.093 0.000 0.218 62 D C 0.736 177.164 176.300 0.213 0.000 1.155 62 D CA 0.778 54.871 54.000 0.155 0.000 0.924 62 D CB -0.184 40.681 40.800 0.109 0.000 1.029 62 D HN 0.703 nan 8.370 nan 0.000 0.515 63 T N -0.170 114.514 114.554 0.215 0.000 2.901 63 T HA 0.902 5.196 4.350 -0.093 0.000 0.293 63 T C -0.553 174.294 174.700 0.244 0.000 1.084 63 T CA -0.943 61.303 62.100 0.243 0.000 1.008 63 T CB 1.868 70.869 68.868 0.221 0.000 1.170 63 T HN 0.285 nan 8.240 nan 0.000 0.509 64 A N -0.129 122.817 122.820 0.211 0.000 2.594 64 A HA 0.982 5.246 4.320 -0.093 0.000 0.291 64 A C -0.238 177.375 177.584 0.048 0.000 1.105 64 A CA -0.581 51.564 52.037 0.181 0.000 0.694 64 A CB 1.499 20.744 19.000 0.407 0.000 1.291 64 A HN 1.514 nan 8.150 nan 0.000 0.410 65 G N -0.682 108.148 108.800 0.049 0.000 2.524 65 G HA2 0.654 4.559 3.960 -0.093 0.000 0.310 65 G HA3 0.654 4.559 3.960 -0.093 0.000 0.310 65 G C -1.786 173.121 174.900 0.013 0.000 1.279 65 G CA -0.466 44.633 45.100 -0.001 0.000 0.974 65 G HN 1.183 nan 8.290 nan 0.000 0.484 66 L N 0.583 121.752 121.223 -0.090 0.000 2.385 66 L HA 0.853 5.137 4.340 -0.093 0.000 0.273 66 L C -1.095 175.705 176.870 -0.117 0.000 0.990 66 L CA -0.565 54.189 54.840 -0.144 0.000 0.821 66 L CB 2.169 43.960 42.059 -0.446 0.000 1.279 66 L HN 0.417 nan 8.230 nan 0.000 0.412 67 E N 3.017 123.177 120.200 -0.067 0.000 2.352 67 E HA 0.214 4.508 4.350 -0.093 0.000 0.280 67 E C -0.405 176.180 176.600 -0.026 0.000 0.930 67 E CA -0.481 55.895 56.400 -0.040 0.000 0.765 67 E CB 2.210 31.902 29.700 -0.013 0.000 1.219 67 E HN 0.642 nan 8.360 nan 0.000 0.434 68 L N 2.440 123.649 121.223 -0.023 0.000 2.209 68 L HA 0.221 4.506 4.340 -0.093 0.000 0.207 68 L C 0.786 177.651 176.870 -0.008 0.000 1.094 68 L CA 1.168 56.002 54.840 -0.010 0.000 0.790 68 L CB -0.018 42.035 42.059 -0.010 0.000 0.932 68 L HN 0.340 nan 8.230 nan 0.000 0.447 69 S N -0.295 115.397 115.700 -0.014 0.000 2.499 69 S HA 0.092 4.506 4.470 -0.093 0.000 0.275 69 S C 1.127 175.730 174.600 0.006 0.000 1.257 69 S CA -0.480 57.715 58.200 -0.008 0.000 1.050 69 S CB 0.540 63.733 63.200 -0.013 0.000 0.937 69 S HN 0.341 nan 8.310 nan 0.000 0.490 70 E N 3.483 123.687 120.200 0.006 0.000 2.106 70 E HA -0.097 4.197 4.350 -0.093 0.000 0.192 70 E C 1.360 177.977 176.600 0.028 0.000 0.984 70 E CA 1.294 57.700 56.400 0.011 0.000 0.806 70 E CB -0.265 29.436 29.700 0.003 0.000 0.750 70 E HN 0.948 nan 8.360 nan 0.000 0.458 71 D N -0.954 119.467 120.400 0.034 0.000 2.144 71 D HA -0.133 4.451 4.640 -0.093 0.000 0.200 71 D C 1.821 178.221 176.300 0.167 0.000 0.978 71 D CA 0.914 54.967 54.000 0.087 0.000 0.833 71 D CB 0.139 40.966 40.800 0.045 0.000 0.961 71 D HN 0.005 nan 8.370 nan 0.000 0.470 72 M N -0.010 119.634 119.600 0.072 0.000 2.086 72 M HA -0.075 4.350 4.480 -0.093 0.000 0.261 72 M C 2.342 178.695 176.300 0.089 0.000 1.067 72 M CA 1.048 56.382 55.300 0.056 0.000 1.116 72 M CB -1.073 31.542 32.600 0.025 0.000 1.348 72 M HN 0.203 nan 8.290 nan 0.000 0.407 73 L N -0.595 120.661 121.223 0.055 0.000 2.013 73 L HA -0.275 4.010 4.340 -0.093 0.000 0.212 73 L C 2.395 179.283 176.870 0.030 0.000 1.073 73 L CA 1.547 56.406 54.840 0.031 0.000 0.753 73 L CB -1.014 41.052 42.059 0.011 0.000 0.890 73 L HN 0.323 nan 8.230 nan 0.000 0.432 74 T N -2.102 112.476 114.554 0.039 0.000 2.746 74 T HA -0.222 4.072 4.350 -0.093 0.000 0.267 74 T C 1.692 176.354 174.700 -0.065 0.000 1.039 74 T CA 1.572 63.655 62.100 -0.029 0.000 1.142 74 T CB -0.299 68.534 68.868 -0.058 0.000 0.866 74 T HN 0.411 nan 8.240 nan 0.000 0.444 75 H N 0.750 119.795 119.070 -0.042 0.000 2.395 75 H HA 0.295 4.794 4.556 -0.094 0.000 0.299 75 H C 2.392 177.693 175.328 -0.045 0.000 1.070 75 H CA 1.092 57.113 56.048 -0.045 0.000 1.356 75 H CB -0.377 29.361 29.762 -0.040 0.000 1.401 75 H HN 0.368 nan 8.280 nan 0.000 0.524 76 A N 0.882 123.754 122.820 0.086 0.000 1.933 76 A HA -0.176 4.088 4.320 -0.093 0.000 0.218 76 A C 2.306 179.885 177.584 -0.008 0.000 1.175 76 A CA 1.502 53.553 52.037 0.023 0.000 0.628 76 A CB -0.384 18.625 19.000 0.014 0.000 0.814 76 A HN 0.290 nan 8.150 nan 0.000 0.444 77 R N 0.043 120.533 120.500 -0.017 0.000 2.073 77 R HA -0.136 4.149 4.340 -0.093 0.000 0.229 77 R C 2.226 178.500 176.300 -0.044 0.000 1.120 77 R CA 1.839 57.918 56.100 -0.035 0.000 0.967 77 R CB -0.296 29.980 30.300 -0.040 0.000 0.862 77 R HN 0.551 nan 8.270 nan 0.000 0.436 78 K N 0.527 120.892 120.400 -0.057 0.000 2.063 78 K HA -0.177 4.087 4.320 -0.093 0.000 0.208 78 K C 2.256 178.827 176.600 -0.049 0.000 1.048 78 K CA 1.558 57.805 56.287 -0.067 0.000 0.928 78 K CB -0.169 32.269 32.500 -0.104 0.000 0.713 78 K HN 0.032 nan 8.250 nan 0.000 0.442 79 R N 0.039 120.516 120.500 -0.038 0.000 2.090 79 R HA 0.031 4.315 4.340 -0.093 0.000 0.228 79 R C 0.002 176.272 176.300 -0.049 0.000 1.110 79 R CA 0.906 56.979 56.100 -0.044 0.000 0.973 79 R CB 0.130 30.401 30.300 -0.048 0.000 0.869 79 R HN 0.198 nan 8.270 nan 0.000 0.440 80 L N 2.105 123.303 121.223 -0.042 0.000 2.457 80 L HA 0.334 4.618 4.340 -0.093 0.000 0.252 80 L C -1.815 175.037 176.870 -0.031 0.000 1.132 80 L CA -1.619 53.198 54.840 -0.037 0.000 0.938 80 L CB 1.996 44.036 42.059 -0.032 0.000 1.246 80 L HN 0.012 nan 8.230 nan 0.000 0.476 81 P HA -0.151 nan 4.420 nan 0.000 0.221 81 P C 0.303 177.589 177.300 -0.023 0.000 1.145 81 P CA 1.248 64.330 63.100 -0.029 0.000 0.795 81 P CB 0.412 32.095 31.700 -0.028 0.000 0.775 82 D N -0.840 119.549 120.400 -0.018 0.000 2.402 82 D HA 0.223 4.808 4.640 -0.093 0.000 0.216 82 D C 0.674 176.971 176.300 -0.005 0.000 1.128 82 D CA -0.095 53.899 54.000 -0.010 0.000 0.833 82 D CB 0.688 41.486 40.800 -0.004 0.000 0.971 82 D HN 0.130 nan 8.370 nan 0.000 0.503 83 A N 0.691 123.504 122.820 -0.011 0.000 2.351 83 A HA 0.347 4.612 4.320 -0.093 0.000 0.257 83 A C 0.489 178.058 177.584 -0.026 0.000 1.087 83 A CA 0.072 52.107 52.037 -0.003 0.000 0.798 83 A CB 0.529 19.526 19.000 -0.005 0.000 1.033 83 A HN -0.062 nan 8.150 nan 0.000 0.488 84 T N 2.644 117.187 114.554 -0.019 0.000 2.727 84 T HA 0.511 4.805 4.350 -0.093 0.000 0.298 84 T C -0.362 174.220 174.700 -0.197 0.000 0.942 84 T CA 0.324 62.372 62.100 -0.086 0.000 0.997 84 T CB -0.594 68.281 68.868 0.012 0.000 0.917 84 T HN 0.402 nan 8.240 nan 0.000 0.487 85 L N 4.428 125.461 121.223 -0.317 0.000 2.381 85 L HA 0.601 4.885 4.340 -0.093 0.000 0.268 85 L C -0.097 176.494 176.870 -0.465 0.000 0.997 85 L CA -1.155 53.506 54.840 -0.300 0.000 0.818 85 L CB 1.844 43.829 42.059 -0.123 0.000 1.310 85 L HN 0.547 nan 8.230 nan 0.000 0.416 86 H N 1.743 120.812 119.070 -0.002 0.000 2.690 86 H HA 0.333 4.837 4.556 -0.086 0.000 0.368 86 H C -1.136 174.181 175.328 -0.018 0.000 1.150 86 H CA -0.707 55.344 56.048 0.004 0.000 1.174 86 H CB 2.785 32.558 29.762 0.018 0.000 1.684 86 H HN 0.449 nan 8.280 nan 0.000 0.538 87 Q N 1.415 121.287 119.800 0.120 0.000 2.235 87 Q HA 0.530 4.815 4.340 -0.093 0.000 0.250 87 Q C -0.246 175.797 176.000 0.072 0.000 0.909 87 Q CA -0.553 55.287 55.803 0.062 0.000 0.910 87 Q CB 1.736 30.502 28.738 0.047 0.000 1.223 87 Q HN 1.037 nan 8.270 nan 0.000 0.432 88 G N 2.445 111.266 108.800 0.036 0.000 2.321 88 G HA2 0.065 3.970 3.960 -0.093 0.000 0.298 88 G HA3 0.065 3.970 3.960 -0.093 0.000 0.298 88 G C -1.940 172.974 174.900 0.023 0.000 1.385 88 G CA -0.736 44.395 45.100 0.051 0.000 0.856 88 G HN 0.534 nan 8.290 nan 0.000 0.584 89 D N 0.674 121.121 120.400 0.079 0.000 2.256 89 D HA 0.346 4.930 4.640 -0.093 0.000 0.240 89 D C 1.966 178.365 176.300 0.164 0.000 1.062 89 D CA -0.560 53.494 54.000 0.090 0.000 0.832 89 D CB 1.614 42.477 40.800 0.106 0.000 1.135 89 D HN 0.508 nan 8.370 nan 0.000 0.484 90 M N 2.617 122.289 119.600 0.119 0.000 2.346 90 M HA -0.127 4.297 4.480 -0.093 0.000 0.263 90 M C 1.620 178.171 176.300 0.417 0.000 1.064 90 M CA 1.069 56.531 55.300 0.270 0.000 1.083 90 M CB -0.096 32.681 32.600 0.295 0.000 1.399 90 M HN 0.138 nan 8.290 nan 0.000 0.435 91 R N 1.737 122.372 120.500 0.224 0.000 2.091 91 R HA -0.147 4.138 4.340 -0.093 0.000 0.238 91 R C 0.646 177.017 176.300 0.120 0.000 1.136 91 R CA 2.107 58.280 56.100 0.123 0.000 0.959 91 R CB -0.092 30.260 30.300 0.086 0.000 0.856 91 R HN 0.805 nan 8.270 nan 0.000 0.437 92 D N -1.405 119.107 120.400 0.187 0.000 2.740 92 D HA -0.020 4.564 4.640 -0.093 0.000 0.305 92 D C -0.246 176.124 176.300 0.117 0.000 1.583 92 D CA -0.597 53.462 54.000 0.098 0.000 0.790 92 D CB -0.905 39.935 40.800 0.067 0.000 1.187 92 D HN 0.094 nan 8.370 nan 0.000 0.447 93 F N 0.948 120.937 119.950 0.065 0.000 2.490 93 F HA 0.697 5.150 4.527 -0.125 0.000 0.336 93 F C 0.157 176.056 175.800 0.165 0.000 1.178 93 F CA -0.603 57.436 58.000 0.066 0.000 1.301 93 F CB 0.614 39.614 39.000 0.000 0.000 1.175 93 F HN -0.305 nan 8.300 nan 0.000 0.593 94 R N 3.648 124.244 120.500 0.158 0.000 2.518 94 R HA 0.326 4.611 4.340 -0.093 0.000 0.296 94 R C -0.205 176.232 176.300 0.228 0.000 1.080 94 R CA -0.508 55.676 56.100 0.141 0.000 0.922 94 R CB 1.103 31.413 30.300 0.018 0.000 1.184 94 R HN 0.942 nan 8.270 nan 0.000 0.445 95 L N 0.398 121.870 121.223 0.414 0.000 2.585 95 L HA 0.200 4.484 4.340 -0.093 0.000 0.226 95 L C 1.078 178.018 176.870 0.117 0.000 1.113 95 L CA 0.652 55.612 54.840 0.200 0.000 0.876 95 L CB 0.287 42.513 42.059 0.278 0.000 1.072 95 L HN 0.960 nan 8.230 nan 0.000 0.468 96 G N 2.014 110.846 108.800 0.055 0.000 2.160 96 G HA2 -0.300 3.604 3.960 -0.093 0.000 0.251 96 G HA3 -0.300 3.604 3.960 -0.093 0.000 0.251 96 G C 0.261 175.147 174.900 -0.024 0.000 1.008 96 G CA 0.774 45.870 45.100 -0.007 0.000 0.724 96 G HN 0.584 nan 8.290 nan 0.000 0.514 97 R N -2.632 117.861 120.500 -0.012 0.000 2.747 97 R HA 0.857 5.142 4.340 -0.093 0.000 0.272 97 R C -1.125 175.121 176.300 -0.091 0.000 1.032 97 R CA -1.265 54.774 56.100 -0.102 0.000 0.896 97 R CB 0.835 31.021 30.300 -0.189 0.000 1.253 97 R HN 0.041 nan 8.270 nan 0.000 0.461 98 K N -0.118 120.146 120.400 -0.228 0.000 2.352 98 K HA 0.666 4.931 4.320 -0.093 0.000 0.240 98 K C -1.583 174.800 176.600 -0.361 0.000 1.017 98 K CA -0.439 55.800 56.287 -0.080 0.000 0.851 98 K CB 1.371 33.843 32.500 -0.048 0.000 1.261 98 K HN 0.400 nan 8.250 nan 0.000 0.451 99 F N -0.929 119.038 119.950 0.029 0.000 2.626 99 F HA 0.284 4.856 4.527 0.075 0.000 0.311 99 F C 1.133 176.900 175.800 -0.055 0.000 1.088 99 F CA -0.788 57.201 58.000 -0.019 0.000 0.949 99 F CB 2.117 41.097 39.000 -0.034 0.000 1.322 99 F HN 0.448 nan 8.300 nan 0.000 0.461 100 S N 0.523 116.267 115.700 0.074 0.000 2.383 100 S HA 0.214 4.628 4.470 -0.093 0.000 0.227 100 S C 0.504 175.068 174.600 -0.060 0.000 1.026 100 S CA 1.132 59.318 58.200 -0.023 0.000 0.981 100 S CB -0.058 63.082 63.200 -0.101 0.000 0.818 100 S HN 0.644 nan 8.310 nan 0.000 0.472 101 A N 0.682 123.434 122.820 -0.114 0.000 2.449 101 A HA 0.694 4.958 4.320 -0.093 0.000 0.302 101 A C -1.184 176.276 177.584 -0.206 0.000 1.048 101 A CA -0.539 51.389 52.037 -0.182 0.000 0.708 101 A CB 1.579 20.372 19.000 -0.344 0.000 1.274 101 A HN 0.062 nan 8.150 nan 0.000 0.410 102 V N 2.510 122.308 119.914 -0.193 0.000 2.443 102 V HA 0.632 4.697 4.120 -0.093 0.000 0.293 102 V C -0.183 175.726 176.094 -0.310 0.000 1.021 102 V CA -0.467 61.654 62.300 -0.298 0.000 0.848 102 V CB 1.185 32.869 31.823 -0.231 0.000 0.998 102 V HN 1.283 nan 8.190 nan 0.000 0.424 103 V N 1.763 121.454 119.914 -0.372 0.000 2.914 103 V HA 0.916 4.980 4.120 -0.093 0.000 0.314 103 V C -0.454 175.486 176.094 -0.257 0.000 1.084 103 V CA -0.487 61.652 62.300 -0.268 0.000 0.963 103 V CB 2.310 33.981 31.823 -0.252 0.000 1.025 103 V HN 0.739 nan 8.190 nan 0.000 0.432 104 S N 4.957 120.579 115.700 -0.130 0.000 2.756 104 S HA 0.761 5.175 4.470 -0.093 0.000 0.303 104 S C -0.572 174.073 174.600 0.075 0.000 1.135 104 S CA -0.730 57.445 58.200 -0.041 0.000 1.066 104 S CB 0.767 63.956 63.200 -0.017 0.000 1.008 104 S HN 0.746 nan 8.310 nan 0.000 0.482 105 M N 3.204 122.867 119.600 0.105 0.000 2.573 105 M HA 0.563 4.988 4.480 -0.093 0.000 0.309 105 M C 0.130 176.610 176.300 0.300 0.000 1.202 105 M CA -0.919 54.457 55.300 0.128 0.000 0.975 105 M CB -0.199 32.382 32.600 -0.032 0.000 1.600 105 M HN 0.750 nan 8.290 nan 0.000 0.479 106 F N 1.281 121.267 119.950 0.060 0.000 3.091 106 F HA -0.300 4.170 4.527 -0.095 0.000 0.288 106 F C 0.540 176.407 175.800 0.113 0.000 0.907 106 F CA 1.016 59.058 58.000 0.071 0.000 1.028 106 F CB -2.077 36.978 39.000 0.092 0.000 1.022 106 F HN 0.806 nan 8.300 nan 0.000 0.665 107 S N -1.954 113.851 115.700 0.174 0.000 3.561 107 S HA -0.279 4.136 4.470 -0.093 0.000 0.318 107 S C 1.398 176.086 174.600 0.146 0.000 1.181 107 S CA 0.928 59.219 58.200 0.152 0.000 0.916 107 S CB -1.661 61.618 63.200 0.133 0.000 0.966 107 S HN 0.682 nan 8.310 nan 0.000 0.550 108 S N 0.694 116.527 115.700 0.222 0.000 2.400 108 S HA -0.150 4.265 4.470 -0.093 0.000 0.232 108 S C 2.172 176.972 174.600 0.333 0.000 1.025 108 S CA 1.435 59.822 58.200 0.311 0.000 0.993 108 S CB -0.477 62.872 63.200 0.249 0.000 0.808 108 S HN 0.994 nan 8.310 nan 0.000 0.478 109 V N 0.575 120.678 119.914 0.315 0.000 3.078 109 V HA 0.065 4.129 4.120 -0.093 0.000 0.265 109 V C 2.131 178.434 176.094 0.349 0.000 1.122 109 V CA 1.473 63.974 62.300 0.335 0.000 1.141 109 V CB -1.665 30.389 31.823 0.386 0.000 0.735 109 V HN 0.437 nan 8.190 nan 0.000 0.498 110 G N -1.113 107.844 108.800 0.262 0.000 2.509 110 G HA2 -0.177 3.728 3.960 -0.093 0.000 0.218 110 G HA3 -0.177 3.728 3.960 -0.093 0.000 0.218 110 G C 1.155 175.975 174.900 -0.134 0.000 1.124 110 G CA 0.527 45.698 45.100 0.119 0.000 0.776 110 G HN 0.608 nan 8.290 nan 0.000 0.547 111 Y N 0.330 120.661 120.300 0.053 0.000 2.578 111 Y HA 0.316 4.809 4.550 -0.095 0.000 0.297 111 Y C 1.264 177.197 175.900 0.056 0.000 1.176 111 Y CA -0.267 57.835 58.100 0.004 0.000 1.315 111 Y CB 0.031 38.490 38.460 -0.002 0.000 1.031 111 Y HN -0.010 nan 8.280 nan 0.000 0.524 112 L N 0.653 122.022 121.223 0.243 0.000 2.326 112 L HA 0.120 4.404 4.340 -0.093 0.000 0.278 112 L C 1.154 178.155 176.870 0.218 0.000 1.092 112 L CA -0.113 54.867 54.840 0.234 0.000 0.810 112 L CB 1.408 43.617 42.059 0.249 0.000 1.153 112 L HN 0.127 nan 8.230 nan 0.000 0.439 113 K N 0.815 121.299 120.400 0.139 0.000 2.228 113 K HA 0.021 4.285 4.320 -0.093 0.000 0.202 113 K C 0.487 177.122 176.600 0.057 0.000 1.051 113 K CA 0.768 57.087 56.287 0.053 0.000 0.960 113 K CB 0.185 32.702 32.500 0.028 0.000 0.743 113 K HN 0.797 nan 8.250 nan 0.000 0.458 114 T N -3.492 111.176 114.554 0.190 0.000 2.816 114 T HA 0.106 4.400 4.350 -0.093 0.000 0.299 114 T C 1.048 175.942 174.700 0.324 0.000 1.230 114 T CA -0.604 61.618 62.100 0.202 0.000 1.007 114 T CB 1.559 70.482 68.868 0.091 0.000 1.289 114 T HN 0.044 nan 8.240 nan 0.000 0.508 115 T N -1.234 113.483 114.554 0.272 0.000 2.881 115 T HA -0.069 4.225 4.350 -0.093 0.000 0.270 115 T C 1.370 176.042 174.700 -0.047 0.000 1.068 115 T CA 1.460 63.596 62.100 0.059 0.000 1.131 115 T CB -0.606 68.279 68.868 0.027 0.000 0.871 115 T HN 0.691 nan 8.240 nan 0.000 0.479 116 E N 1.458 121.658 120.200 0.000 0.000 2.106 116 E HA -0.055 4.240 4.350 -0.093 0.000 0.192 116 E C 2.332 178.905 176.600 -0.045 0.000 0.984 116 E CA 1.184 57.566 56.400 -0.030 0.000 0.806 116 E CB -0.170 29.524 29.700 -0.010 0.000 0.750 116 E HN 0.702 nan 8.360 nan 0.000 0.458 117 E N -0.015 120.179 120.200 -0.010 0.000 2.072 117 E HA -0.131 4.164 4.350 -0.093 0.000 0.190 117 E C 1.972 178.520 176.600 -0.088 0.000 0.982 117 E CA 0.448 56.839 56.400 -0.015 0.000 0.803 117 E CB -0.054 29.675 29.700 0.049 0.000 0.755 117 E HN 0.102 nan 8.360 nan 0.000 0.453 118 L N 0.982 122.113 121.223 -0.153 0.000 2.012 118 L HA -0.104 4.180 4.340 -0.093 0.000 0.210 118 L C 2.225 178.905 176.870 -0.316 0.000 1.073 118 L CA 2.294 56.940 54.840 -0.325 0.000 0.748 118 L CB -0.934 40.684 42.059 -0.735 0.000 0.891 118 L HN 0.120 nan 8.230 nan 0.000 0.431 119 G N -1.154 107.490 108.800 -0.260 0.000 2.446 119 G HA2 -0.307 3.597 3.960 -0.093 0.000 0.217 119 G HA3 -0.307 3.597 3.960 -0.093 0.000 0.217 119 G C 1.599 176.357 174.900 -0.237 0.000 1.168 119 G CA 0.947 45.907 45.100 -0.233 0.000 0.771 119 G HN 0.663 nan 8.290 nan 0.000 0.551 120 A N 0.986 123.696 122.820 -0.184 0.000 1.933 120 A HA 0.299 4.564 4.320 -0.093 0.000 0.218 120 A C 2.783 180.230 177.584 -0.229 0.000 1.175 120 A CA 2.208 54.148 52.037 -0.162 0.000 0.628 120 A CB -0.660 18.283 19.000 -0.094 0.000 0.814 120 A HN 0.799 nan 8.150 nan 0.000 0.444 121 A N -0.704 121.939 122.820 -0.295 0.000 1.929 121 A HA 0.083 4.348 4.320 -0.093 0.000 0.216 121 A C 2.143 179.060 177.584 -1.110 0.000 1.176 121 A CA 1.576 53.334 52.037 -0.465 0.000 0.628 121 A CB -0.668 18.125 19.000 -0.346 0.000 0.816 121 A HN 0.364 nan 8.150 nan 0.000 0.444 122 V N -0.252 119.121 119.914 -0.902 0.000 2.548 122 V HA -0.161 3.903 4.120 -0.093 0.000 0.249 122 V C 2.966 178.719 176.094 -0.570 0.000 1.055 122 V CA 1.588 63.301 62.300 -0.978 0.000 1.065 122 V CB -1.013 30.360 31.823 -0.749 0.000 0.681 122 V HN 0.588 nan 8.190 nan 0.000 0.462 123 A N -0.126 122.462 122.820 -0.386 0.000 1.898 123 A HA -0.181 4.083 4.320 -0.093 0.000 0.216 123 A C 2.488 179.980 177.584 -0.153 0.000 1.181 123 A CA 2.126 54.030 52.037 -0.221 0.000 0.620 123 A CB -0.662 18.235 19.000 -0.171 0.000 0.819 123 A HN 0.498 nan 8.150 nan 0.000 0.442 124 S N -0.282 115.315 115.700 -0.172 0.000 2.382 124 S HA -0.106 4.308 4.470 -0.093 0.000 0.228 124 S C 1.629 176.343 174.600 0.191 0.000 1.027 124 S CA 1.366 59.511 58.200 -0.092 0.000 0.991 124 S CB -0.491 62.609 63.200 -0.167 0.000 0.823 124 S HN 0.519 nan 8.310 nan 0.000 0.469 125 F N 1.977 121.936 119.950 0.017 0.000 2.075 125 F HA 0.006 4.474 4.527 -0.099 0.000 0.297 125 F C 2.771 178.594 175.800 0.038 0.000 1.113 125 F CA 0.171 58.205 58.000 0.056 0.000 1.218 125 F CB -1.700 37.273 39.000 -0.045 0.000 0.984 125 F HN 0.195 nan 8.300 nan 0.000 0.472 126 A N -0.025 122.880 122.820 0.141 0.000 1.927 126 A HA -0.268 3.996 4.320 -0.093 0.000 0.220 126 A C 2.088 179.705 177.584 0.055 0.000 1.185 126 A CA 2.097 54.167 52.037 0.056 0.000 0.639 126 A CB -1.020 17.961 19.000 -0.032 0.000 0.820 126 A HN 0.368 nan 8.150 nan 0.000 0.451 127 E N -1.166 119.052 120.200 0.031 0.000 2.265 127 E HA -0.156 4.138 4.350 -0.093 0.000 0.196 127 E C 0.912 177.431 176.600 -0.136 0.000 0.996 127 E CA 1.112 57.465 56.400 -0.079 0.000 0.832 127 E CB -0.160 29.430 29.700 -0.183 0.000 0.756 127 E HN 0.841 nan 8.360 nan 0.000 0.491 128 H N -1.442 117.649 119.070 0.036 0.000 2.520 128 H HA 0.242 4.692 4.556 -0.177 0.000 0.284 128 H C -0.716 174.723 175.328 0.186 0.000 1.037 128 H CA -0.353 55.782 56.048 0.145 0.000 1.168 128 H CB 0.293 30.214 29.762 0.265 0.000 1.497 128 H HN -0.012 nan 8.280 nan 0.000 0.547 129 L N 1.950 123.282 121.223 0.181 0.000 2.276 129 L HA 0.204 4.488 4.340 -0.093 0.000 0.286 129 L C 0.142 177.055 176.870 0.072 0.000 1.061 129 L CA -0.297 54.623 54.840 0.133 0.000 0.807 129 L CB 0.762 42.881 42.059 0.100 0.000 1.177 129 L HN 0.209 nan 8.230 nan 0.000 0.429 130 E N 5.390 125.627 120.200 0.062 0.000 2.392 130 E HA 0.188 4.483 4.350 -0.093 0.000 0.256 130 E C -2.214 174.397 176.600 0.018 0.000 1.145 130 E CA -1.670 54.743 56.400 0.022 0.000 0.929 130 E CB -0.085 29.619 29.700 0.007 0.000 0.998 130 E HN 0.442 nan 8.360 nan 0.000 0.442 131 P HA 0.013 nan 4.420 nan 0.000 0.268 131 P C 0.327 177.635 177.300 0.014 0.000 1.205 131 P CA 0.773 63.878 63.100 0.009 0.000 0.771 131 P CB 0.487 32.189 31.700 0.003 0.000 0.858 132 G N 1.852 110.663 108.800 0.019 0.000 2.153 132 G HA2 -0.176 3.728 3.960 -0.093 0.000 0.252 132 G HA3 -0.176 3.728 3.960 -0.093 0.000 0.252 132 G C 0.660 175.573 174.900 0.022 0.000 0.994 132 G CA 0.002 45.115 45.100 0.021 0.000 0.698 132 G HN 0.865 nan 8.290 nan 0.000 0.521 133 G N -1.771 107.044 108.800 0.025 0.000 2.535 133 G HA2 0.702 4.607 3.960 -0.093 0.000 0.282 133 G HA3 0.702 4.607 3.960 -0.093 0.000 0.282 133 G C -0.242 174.677 174.900 0.032 0.000 1.350 133 G CA 0.174 45.287 45.100 0.021 0.000 1.039 133 G HN 1.485 nan 8.290 nan 0.000 0.509 134 V N -1.313 118.614 119.914 0.022 0.000 2.969 134 V HA 0.597 4.662 4.120 -0.093 0.000 0.304 134 V C -1.180 174.943 176.094 0.048 0.000 1.192 134 V CA -0.670 61.658 62.300 0.047 0.000 0.962 134 V CB 2.056 33.894 31.823 0.025 0.000 1.045 134 V HN 0.590 nan 8.190 nan 0.000 0.428 135 V N 6.329 126.322 119.914 0.132 0.000 2.459 135 V HA 0.660 4.725 4.120 -0.093 0.000 0.295 135 V C -0.502 175.740 176.094 0.245 0.000 1.029 135 V CA -0.424 61.977 62.300 0.168 0.000 0.874 135 V CB 1.897 33.865 31.823 0.241 0.000 0.985 135 V HN 0.728 nan 8.190 nan 0.000 0.438 136 V N 5.584 125.591 119.914 0.155 0.000 2.483 136 V HA 0.528 4.592 4.120 -0.093 0.000 0.297 136 V C -0.529 175.680 176.094 0.191 0.000 1.027 136 V CA -0.533 61.861 62.300 0.158 0.000 0.855 136 V CB 1.984 33.828 31.823 0.035 0.000 0.995 136 V HN 0.579 nan 8.190 nan 0.000 0.424 137 V N 3.997 124.104 119.914 0.322 0.000 2.487 137 V HA 0.450 4.514 4.120 -0.093 0.000 0.298 137 V C -0.154 176.089 176.094 0.248 0.000 1.028 137 V CA -0.627 61.875 62.300 0.337 0.000 0.860 137 V CB 1.999 34.157 31.823 0.557 0.000 0.991 137 V HN 0.954 nan 8.190 nan 0.000 0.427 138 E N 7.619 127.919 120.200 0.167 0.000 2.081 138 E HA 0.432 4.726 4.350 -0.093 0.000 0.276 138 E C -2.471 174.206 176.600 0.128 0.000 0.950 138 E CA -1.810 54.640 56.400 0.084 0.000 0.776 138 E CB 1.846 31.582 29.700 0.060 0.000 1.094 138 E HN 0.453 nan 8.360 nan 0.000 0.402 139 P HA 0.091 nan 4.420 nan 0.000 0.284 139 P C -0.630 176.730 177.300 0.100 0.000 1.292 139 P CA -0.625 62.543 63.100 0.114 0.000 0.800 139 P CB 0.764 32.350 31.700 -0.190 0.000 1.188 140 W N 0.078 121.403 121.300 0.042 0.000 2.225 140 W HA 0.281 4.884 4.660 -0.095 0.000 0.377 140 W C -0.507 175.916 176.519 -0.159 0.000 1.418 140 W CA -0.837 56.445 57.345 -0.105 0.000 1.562 140 W CB 0.412 29.883 29.460 0.019 0.000 1.297 140 W HN 0.283 nan 8.180 nan 0.000 0.686 141 W N 1.419 122.062 121.300 -1.095 0.000 2.089 141 W HA 0.081 4.687 4.660 -0.089 0.000 0.355 141 W C -0.334 176.014 176.519 -0.285 0.000 1.305 141 W CA -0.215 56.618 57.345 -0.853 0.000 1.281 141 W CB -0.138 28.724 29.460 -0.996 0.000 1.183 141 W HN -0.105 nan 8.180 nan 0.000 0.604 142 F N 1.081 121.147 119.950 0.194 0.000 2.440 142 F HA 0.286 4.756 4.527 -0.095 0.000 0.328 142 F C -1.134 174.711 175.800 0.075 0.000 1.070 142 F CA -3.208 54.876 58.000 0.139 0.000 1.011 142 F CB -0.168 38.911 39.000 0.132 0.000 1.226 142 F HN 0.043 nan 8.300 nan 0.000 0.491 143 P HA -0.188 nan 4.420 nan 0.000 0.216 143 P C 0.867 178.272 177.300 0.174 0.000 1.154 143 P CA 1.875 65.007 63.100 0.053 0.000 0.865 143 P CB 0.239 31.821 31.700 -0.196 0.000 0.789 144 E N -1.576 118.756 120.200 0.221 0.000 2.338 144 E HA -0.080 4.214 4.350 -0.093 0.000 0.197 144 E C 1.457 178.160 176.600 0.172 0.000 1.007 144 E CA 1.511 58.033 56.400 0.202 0.000 0.849 144 E CB -0.943 28.890 29.700 0.221 0.000 0.774 144 E HN 0.416 nan 8.360 nan 0.000 0.506 145 T N -2.288 112.387 114.554 0.202 0.000 3.044 145 T HA 0.161 4.456 4.350 -0.093 0.000 0.260 145 T C 0.265 174.879 174.700 -0.144 0.000 1.019 145 T CA -0.586 61.564 62.100 0.083 0.000 0.921 145 T CB -0.260 68.742 68.868 0.223 0.000 1.053 145 T HN 0.021 nan 8.240 nan 0.000 0.533 146 F N 3.602 123.420 119.950 -0.220 0.000 2.529 146 F HA 0.543 5.015 4.527 -0.092 0.000 0.365 146 F C 0.307 175.887 175.800 -0.366 0.000 1.102 146 F CA -1.930 55.833 58.000 -0.394 0.000 1.271 146 F CB 0.239 39.139 39.000 -0.167 0.000 1.120 146 F HN 0.228 nan 8.300 nan 0.000 0.579 147 A N 5.794 127.888 122.820 -1.209 0.000 2.412 147 A HA 0.292 4.557 4.320 -0.093 0.000 0.334 147 A C -0.544 176.315 177.584 -1.209 0.000 1.419 147 A CA -0.722 50.794 52.037 -0.868 0.000 0.930 147 A CB -0.304 18.424 19.000 -0.453 0.000 1.149 147 A HN 0.711 nan 8.150 nan 0.000 0.515 148 D N 1.908 121.656 120.400 -1.086 0.000 2.399 148 D HA 0.389 4.973 4.640 -0.093 0.000 0.241 148 D C 1.480 177.624 176.300 -0.260 0.000 1.133 148 D CA 1.743 55.318 54.000 -0.708 0.000 0.890 148 D CB 0.796 41.457 40.800 -0.232 0.000 1.201 148 D HN 1.088 nan 8.370 nan 0.000 0.432 149 G N 2.872 111.593 108.800 -0.132 0.000 2.162 149 G HA2 -0.269 3.635 3.960 -0.093 0.000 0.260 149 G HA3 -0.269 3.635 3.960 -0.093 0.000 0.260 149 G C 0.332 175.278 174.900 0.077 0.000 0.976 149 G CA 0.130 45.237 45.100 0.011 0.000 0.655 149 G HN 0.572 nan 8.290 nan 0.000 0.533 150 W N 0.961 122.151 121.300 -0.183 0.000 2.322 150 W HA 0.428 5.034 4.660 -0.091 0.000 0.328 150 W C -0.415 176.131 176.519 0.045 0.000 1.395 150 W CA 0.343 57.628 57.345 -0.099 0.000 1.267 150 W CB 0.709 30.064 29.460 -0.174 0.000 1.259 150 W HN 0.116 nan 8.180 nan 0.000 0.560 151 V N 6.242 126.020 119.914 -0.226 0.000 2.495 151 V HA 0.277 4.341 4.120 -0.093 0.000 0.298 151 V C -0.011 175.988 176.094 -0.159 0.000 1.031 151 V CA -0.585 61.698 62.300 -0.028 0.000 0.871 151 V CB 1.760 33.544 31.823 -0.066 0.000 0.988 151 V HN 0.496 nan 8.190 nan 0.000 0.432 152 S N 2.875 118.644 115.700 0.116 0.000 2.482 152 S HA 0.872 5.286 4.470 -0.093 0.000 0.303 152 S C -0.344 174.294 174.600 0.062 0.000 1.091 152 S CA -0.399 57.901 58.200 0.167 0.000 1.057 152 S CB 1.678 65.082 63.200 0.340 0.000 1.031 152 S HN 1.077 nan 8.310 nan 0.000 0.485 153 A N 3.400 126.245 122.820 0.043 0.000 2.414 153 A HA 0.703 4.967 4.320 -0.093 0.000 0.286 153 A C -1.455 176.163 177.584 0.056 0.000 1.073 153 A CA -0.721 51.322 52.037 0.009 0.000 0.727 153 A CB 0.970 19.956 19.000 -0.024 0.000 1.215 153 A HN 0.704 nan 8.150 nan 0.000 0.430 154 D N 0.852 121.301 120.400 0.082 0.000 2.661 154 D HA 0.542 5.127 4.640 -0.093 0.000 0.228 154 D C -1.238 175.173 176.300 0.185 0.000 1.183 154 D CA -0.279 53.825 54.000 0.173 0.000 0.844 154 D CB 2.620 43.645 40.800 0.374 0.000 1.555 154 D HN 0.252 nan 8.370 nan 0.000 0.453 155 V N 1.373 121.387 119.914 0.166 0.000 2.588 155 V HA 0.481 4.545 4.120 -0.093 0.000 0.304 155 V C -0.252 175.934 176.094 0.154 0.000 1.042 155 V CA -0.618 61.774 62.300 0.153 0.000 0.877 155 V CB 2.091 33.968 31.823 0.091 0.000 0.996 155 V HN 0.330 nan 8.190 nan 0.000 0.425 156 V N 5.571 125.597 119.914 0.187 0.000 2.823 156 V HA 0.708 4.772 4.120 -0.093 0.000 0.312 156 V C -0.628 175.537 176.094 0.118 0.000 1.072 156 V CA -0.908 61.468 62.300 0.127 0.000 0.937 156 V CB 2.483 34.383 31.823 0.127 0.000 1.013 156 V HN 0.951 nan 8.190 nan 0.000 0.430 157 R N 3.529 124.075 120.500 0.077 0.000 2.502 157 R HA 0.776 5.060 4.340 -0.093 0.000 0.298 157 R C -0.961 175.373 176.300 0.057 0.000 1.018 157 R CA -0.838 55.306 56.100 0.073 0.000 0.899 157 R CB 2.391 32.728 30.300 0.062 0.000 1.181 157 R HN 0.686 nan 8.270 nan 0.000 0.444 158 R N 2.006 122.544 120.500 0.063 0.000 2.651 158 R HA 0.155 4.439 4.340 -0.093 0.000 0.278 158 R C -1.052 175.278 176.300 0.051 0.000 1.010 158 R CA -0.428 55.701 56.100 0.049 0.000 0.896 158 R CB 1.308 31.636 30.300 0.047 0.000 1.211 158 R HN 0.745 nan 8.270 nan 0.000 0.456 159 D N 2.662 123.087 120.400 0.041 0.000 2.708 159 D HA -0.196 4.389 4.640 -0.093 0.000 0.236 159 D C 0.772 177.099 176.300 0.044 0.000 1.146 159 D CA 1.862 55.885 54.000 0.038 0.000 0.662 159 D CB -1.087 39.736 40.800 0.038 0.000 1.059 159 D HN 1.048 nan 8.370 nan 0.000 0.428 160 G N -0.686 108.141 108.800 0.045 0.000 2.245 160 G HA2 -0.392 3.512 3.960 -0.093 0.000 0.264 160 G HA3 -0.392 3.512 3.960 -0.093 0.000 0.264 160 G C 0.428 175.366 174.900 0.064 0.000 0.985 160 G CA 0.593 45.723 45.100 0.050 0.000 0.625 160 G HN 0.534 nan 8.290 nan 0.000 0.536 161 R N 0.520 121.063 120.500 0.072 0.000 2.428 161 R HA 0.586 4.870 4.340 -0.093 0.000 0.294 161 R C -0.662 175.695 176.300 0.096 0.000 1.000 161 R CA -0.125 56.028 56.100 0.088 0.000 0.960 161 R CB 1.231 31.585 30.300 0.090 0.000 1.076 161 R HN 0.152 nan 8.270 nan 0.000 0.475 162 T N 1.651 116.269 114.554 0.107 0.000 2.829 162 T HA 0.401 4.695 4.350 -0.093 0.000 0.280 162 T C -0.725 174.058 174.700 0.140 0.000 0.999 162 T CA -0.523 61.645 62.100 0.113 0.000 0.983 162 T CB 1.843 70.770 68.868 0.098 0.000 0.968 162 T HN 0.147 nan 8.240 nan 0.000 0.446 163 V N 2.368 122.387 119.914 0.174 0.000 2.577 163 V HA 0.772 4.837 4.120 -0.093 0.000 0.303 163 V C -0.257 175.955 176.094 0.196 0.000 1.042 163 V CA -0.881 61.548 62.300 0.216 0.000 0.872 163 V CB 1.666 33.679 31.823 0.316 0.000 0.998 163 V HN 1.083 nan 8.190 nan 0.000 0.423 164 A N 5.554 128.445 122.820 0.118 0.000 2.317 164 A HA 0.947 5.212 4.320 -0.093 0.000 0.327 164 A C -0.323 177.196 177.584 -0.109 0.000 1.178 164 A CA -0.680 51.382 52.037 0.042 0.000 0.817 164 A CB 1.184 20.203 19.000 0.031 0.000 1.189 164 A HN 0.808 nan 8.150 nan 0.000 0.489 165 R N 1.715 122.070 120.500 -0.241 0.000 2.604 165 R HA 0.647 4.932 4.340 -0.093 0.000 0.281 165 R C -2.309 173.772 176.300 -0.365 0.000 1.020 165 R CA -0.336 55.406 56.100 -0.596 0.000 0.899 165 R CB 2.109 31.672 30.300 -1.228 0.000 1.205 165 R HN 0.534 nan 8.270 nan 0.000 0.450 166 V N 2.731 122.452 119.914 -0.321 0.000 2.686 166 V HA 0.483 4.548 4.120 -0.093 0.000 0.306 166 V C -0.753 175.296 176.094 -0.075 0.000 1.065 166 V CA -0.702 61.518 62.300 -0.133 0.000 0.894 166 V CB 2.025 33.808 31.823 -0.067 0.000 1.004 166 V HN 0.946 nan 8.190 nan 0.000 0.424 167 S N 2.558 118.272 115.700 0.024 0.000 2.570 167 S HA 0.701 5.115 4.470 -0.093 0.000 0.286 167 S C -1.107 173.632 174.600 0.232 0.000 1.099 167 S CA -0.717 57.550 58.200 0.113 0.000 0.913 167 S CB 2.105 65.375 63.200 0.117 0.000 1.085 167 S HN 0.904 nan 8.310 nan 0.000 0.480 168 H N 0.798 119.954 119.070 0.144 0.000 2.609 168 H HA 0.582 5.083 4.556 -0.092 0.000 0.344 168 H C -1.398 174.050 175.328 0.199 0.000 1.040 168 H CA -0.557 55.580 56.048 0.148 0.000 1.216 168 H CB 1.719 31.540 29.762 0.098 0.000 1.529 168 H HN 0.697 nan 8.280 nan 0.000 0.519 169 S N 4.116 119.677 115.700 -0.232 0.000 2.473 169 S HA 0.418 4.833 4.470 -0.093 0.000 0.307 169 S C -0.589 173.941 174.600 -0.116 0.000 1.094 169 S CA -0.717 57.474 58.200 -0.014 0.000 1.070 169 S CB 1.592 64.977 63.200 0.308 0.000 1.019 169 S HN 0.557 nan 8.310 nan 0.000 0.480 170 V N 1.633 121.590 119.914 0.072 0.000 2.808 170 V HA 0.702 4.766 4.120 -0.093 0.000 0.308 170 V C -0.607 175.633 176.094 0.242 0.000 1.099 170 V CA -1.351 61.029 62.300 0.133 0.000 0.920 170 V CB 1.680 33.536 31.823 0.054 0.000 1.014 170 V HN 0.860 nan 8.190 nan 0.000 0.425 171 R N 2.897 123.615 120.500 0.363 0.000 2.442 171 R HA 0.434 4.718 4.340 -0.093 0.000 0.291 171 R C -0.125 176.219 176.300 0.072 0.000 1.069 171 R CA 0.267 56.475 56.100 0.181 0.000 1.022 171 R CB 0.679 31.162 30.300 0.305 0.000 0.976 171 R HN 1.008 nan 8.270 nan 0.000 0.443 172 E N 4.088 124.287 120.200 -0.001 0.000 2.325 172 E HA 0.311 4.605 4.350 -0.093 0.000 0.248 172 E C -0.204 176.377 176.600 -0.031 0.000 0.912 172 E CA 0.048 56.448 56.400 -0.001 0.000 0.782 172 E CB 0.841 30.540 29.700 -0.002 0.000 1.264 172 E HN 0.964 nan 8.360 nan 0.000 0.417 173 G N 4.649 113.439 108.800 -0.017 0.000 2.527 173 G HA2 -0.355 3.550 3.960 -0.093 0.000 0.268 173 G HA3 -0.355 3.550 3.960 -0.093 0.000 0.268 173 G C 0.220 175.086 174.900 -0.057 0.000 1.175 173 G CA 0.281 45.362 45.100 -0.031 0.000 0.962 173 G HN 0.721 nan 8.290 nan 0.000 0.560 174 N N 1.766 120.410 118.700 -0.093 0.000 2.455 174 N HA 0.609 5.294 4.740 -0.093 0.000 0.258 174 N C 0.090 175.472 175.510 -0.213 0.000 1.158 174 N CA 1.106 54.070 53.050 -0.144 0.000 0.893 174 N CB 0.275 38.666 38.487 -0.161 0.000 1.173 174 N HN 1.618 nan 8.380 nan 0.000 0.503 175 A N -0.878 121.827 122.820 -0.191 0.000 2.566 175 A HA 0.746 5.011 4.320 -0.093 0.000 0.292 175 A C -0.783 176.652 177.584 -0.249 0.000 1.112 175 A CA -0.645 51.255 52.037 -0.227 0.000 0.707 175 A CB 1.016 19.894 19.000 -0.203 0.000 1.302 175 A HN 0.132 nan 8.150 nan 0.000 0.409 176 T N 1.307 115.700 114.554 -0.268 0.000 2.795 176 T HA 0.477 4.771 4.350 -0.093 0.000 0.282 176 T C 0.014 174.646 174.700 -0.113 0.000 0.980 176 T CA -0.210 61.744 62.100 -0.243 0.000 1.012 176 T CB 0.522 69.347 68.868 -0.071 0.000 0.936 176 T HN 0.538 nan 8.240 nan 0.000 0.457 177 R N 4.348 124.838 120.500 -0.017 0.000 2.247 177 R HA 0.451 4.735 4.340 -0.093 0.000 0.329 177 R C -0.631 175.708 176.300 0.065 0.000 1.014 177 R CA -0.464 55.644 56.100 0.014 0.000 0.907 177 R CB 0.458 30.776 30.300 0.030 0.000 1.146 177 R HN 0.602 nan 8.270 nan 0.000 0.499 178 M N 4.141 123.791 119.600 0.083 0.000 2.088 178 M HA 0.241 4.665 4.480 -0.093 0.000 0.346 178 M C -0.978 175.423 176.300 0.168 0.000 1.111 178 M CA -0.286 55.095 55.300 0.135 0.000 1.017 178 M CB 1.225 33.900 32.600 0.125 0.000 1.568 178 M HN 0.575 nan 8.290 nan 0.000 0.445 179 E N 4.494 124.792 120.200 0.164 0.000 2.151 179 E HA 0.552 4.846 4.350 -0.093 0.000 0.275 179 E C -1.838 174.844 176.600 0.137 0.000 0.936 179 E CA -0.758 55.727 56.400 0.141 0.000 0.777 179 E CB 1.617 31.426 29.700 0.181 0.000 1.108 179 E HN 0.603 nan 8.360 nan 0.000 0.401 180 V N 4.789 124.710 119.914 0.011 0.000 2.604 180 V HA 0.326 4.390 4.120 -0.093 0.000 0.305 180 V C -0.591 175.269 176.094 -0.390 0.000 1.043 180 V CA -0.826 61.406 62.300 -0.114 0.000 0.888 180 V CB 1.737 33.520 31.823 -0.066 0.000 0.995 180 V HN 0.717 nan 8.190 nan 0.000 0.429 181 H N 3.980 122.883 119.070 -0.279 0.000 2.646 181 H HA 0.482 4.983 4.556 -0.092 0.000 0.328 181 H C -1.436 173.583 175.328 -0.515 0.000 0.998 181 H CA -0.262 55.635 56.048 -0.252 0.000 1.225 181 H CB 1.679 31.440 29.762 -0.002 0.000 1.457 181 H HN 0.482 nan 8.280 nan 0.000 0.505 182 F N 1.278 120.890 119.950 -0.563 0.000 2.458 182 F HA 0.251 4.722 4.527 -0.093 0.000 0.336 182 F C 0.588 176.180 175.800 -0.347 0.000 1.114 182 F CA -0.319 57.314 58.000 -0.611 0.000 0.987 182 F CB 2.017 40.270 39.000 -1.244 0.000 1.130 182 F HN 0.235 nan 8.300 nan 0.000 0.458 183 T N 3.620 118.211 114.554 0.062 0.000 2.809 183 T HA 0.585 4.879 4.350 -0.093 0.000 0.284 183 T C -0.916 173.868 174.700 0.141 0.000 0.992 183 T CA -0.584 61.594 62.100 0.131 0.000 0.957 183 T CB 1.201 70.146 68.868 0.128 0.000 0.942 183 T HN 0.228 nan 8.240 nan 0.000 0.439 184 V N 2.439 122.444 119.914 0.152 0.000 2.487 184 V HA 0.891 4.955 4.120 -0.093 0.000 0.298 184 V C -0.147 176.032 176.094 0.141 0.000 1.028 184 V CA -0.918 61.467 62.300 0.141 0.000 0.860 184 V CB 1.451 33.348 31.823 0.123 0.000 0.991 184 V HN 1.052 nan 8.190 nan 0.000 0.427 185 A N 3.191 126.098 122.820 0.143 0.000 2.393 185 A HA 0.832 5.096 4.320 -0.093 0.000 0.306 185 A C -1.265 176.418 177.584 0.164 0.000 1.050 185 A CA -0.609 51.529 52.037 0.168 0.000 0.724 185 A CB 1.311 20.393 19.000 0.136 0.000 1.248 185 A HN 0.722 nan 8.150 nan 0.000 0.424 186 D N 3.262 123.792 120.400 0.218 0.000 2.471 186 D HA 0.402 4.986 4.640 -0.093 0.000 0.245 186 D C -2.753 173.621 176.300 0.122 0.000 1.116 186 D CA -1.074 53.034 54.000 0.181 0.000 0.853 186 D CB 1.729 42.686 40.800 0.262 0.000 1.123 186 D HN 0.141 nan 8.370 nan 0.000 0.540 187 P HA 0.014 nan 4.420 nan 0.000 0.261 187 P C 1.123 178.437 177.300 0.024 0.000 1.165 187 P CA 0.711 63.840 63.100 0.049 0.000 0.759 187 P CB 0.502 32.228 31.700 0.043 0.000 0.772 188 G N 2.810 111.612 108.800 0.003 0.000 2.205 188 G HA2 -0.361 3.544 3.960 -0.093 0.000 0.269 188 G HA3 -0.361 3.544 3.960 -0.093 0.000 0.269 188 G C 0.841 175.697 174.900 -0.072 0.000 0.977 188 G CA 1.071 46.156 45.100 -0.025 0.000 0.652 188 G HN 0.566 nan 8.290 nan 0.000 0.539 189 K N -1.101 119.241 120.400 -0.096 0.000 2.380 189 K HA 0.543 4.808 4.320 -0.093 0.000 0.200 189 K C 1.167 177.422 176.600 -0.576 0.000 1.201 189 K CA 0.611 56.725 56.287 -0.288 0.000 0.916 189 K CB 1.058 33.452 32.500 -0.177 0.000 1.187 189 K HN 1.163 nan 8.250 nan 0.000 0.498 190 G N 0.392 109.060 108.800 -0.220 0.000 2.359 190 G HA2 0.266 4.170 3.960 -0.093 0.000 0.293 190 G HA3 0.266 4.170 3.960 -0.093 0.000 0.293 190 G C -2.179 172.942 174.900 0.368 0.000 1.300 190 G CA -0.427 44.651 45.100 -0.036 0.000 0.888 190 G HN 0.034 nan 8.290 nan 0.000 0.541 191 V N -0.379 119.764 119.914 0.383 0.000 2.841 191 V HA 0.977 5.042 4.120 -0.093 0.000 0.310 191 V C -0.880 175.374 176.094 0.268 0.000 1.090 191 V CA -0.751 61.713 62.300 0.275 0.000 0.930 191 V CB 1.988 33.913 31.823 0.171 0.000 1.014 191 V HN 1.328 nan 8.190 nan 0.000 0.425 192 R N 3.982 124.597 120.500 0.192 0.000 2.698 192 R HA 0.581 4.865 4.340 -0.093 0.000 0.275 192 R C -1.574 174.864 176.300 0.229 0.000 1.001 192 R CA -0.524 55.679 56.100 0.173 0.000 0.896 192 R CB 1.470 31.793 30.300 0.039 0.000 1.218 192 R HN 1.015 nan 8.270 nan 0.000 0.462 193 H N 3.970 123.136 119.070 0.161 0.000 2.622 193 H HA 0.642 5.143 4.556 -0.092 0.000 0.363 193 H C -1.525 173.952 175.328 0.248 0.000 1.151 193 H CA -0.566 55.576 56.048 0.156 0.000 1.184 193 H CB 1.310 31.140 29.762 0.115 0.000 1.643 193 H HN 0.487 nan 8.280 nan 0.000 0.531 194 F N 1.066 120.504 119.950 -0.854 0.000 2.678 194 F HA 0.526 4.997 4.527 -0.093 0.000 0.308 194 F C -1.746 173.658 175.800 -0.660 0.000 1.118 194 F CA -0.779 56.817 58.000 -0.674 0.000 0.959 194 F CB 1.387 40.108 39.000 -0.465 0.000 1.305 194 F HN 0.519 nan 8.300 nan 0.000 0.443 195 S N 0.744 116.263 115.700 -0.302 0.000 2.599 195 S HA 0.811 5.225 4.470 -0.093 0.000 0.287 195 S C -2.030 172.540 174.600 -0.051 0.000 1.105 195 S CA -0.736 57.246 58.200 -0.362 0.000 0.899 195 S CB 2.616 65.395 63.200 -0.702 0.000 1.100 195 S HN 0.716 nan 8.310 nan 0.000 0.482 196 D N 0.279 120.635 120.400 -0.073 0.000 2.645 196 D HA 0.592 5.177 4.640 -0.093 0.000 0.228 196 D C -1.270 174.939 176.300 -0.152 0.000 1.148 196 D CA -0.373 53.594 54.000 -0.055 0.000 0.860 196 D CB 2.289 43.094 40.800 0.009 0.000 1.548 196 D HN 0.430 nan 8.370 nan 0.000 0.460 197 V N 2.098 121.874 119.914 -0.230 0.000 2.487 197 V HA 0.301 4.365 4.120 -0.093 0.000 0.298 197 V C -0.577 175.352 176.094 -0.274 0.000 1.028 197 V CA -0.634 61.581 62.300 -0.142 0.000 0.860 197 V CB 1.822 33.616 31.823 -0.048 0.000 0.991 197 V HN 0.478 nan 8.190 nan 0.000 0.427 198 H N 5.126 124.214 119.070 0.030 0.000 2.495 198 H HA 0.579 5.079 4.556 -0.093 0.000 0.348 198 H C -1.107 174.205 175.328 -0.026 0.000 1.113 198 H CA -0.616 55.467 56.048 0.058 0.000 1.195 198 H CB 2.582 32.375 29.762 0.051 0.000 1.521 198 H HN 0.394 nan 8.280 nan 0.000 0.509 199 L N 4.794 126.068 121.223 0.085 0.000 2.318 199 L HA 0.329 4.614 4.340 -0.093 0.000 0.277 199 L C -0.158 176.569 176.870 -0.238 0.000 1.008 199 L CA -0.237 54.565 54.840 -0.064 0.000 0.846 199 L CB 0.861 42.904 42.059 -0.026 0.000 1.220 199 L HN 0.410 nan 8.230 nan 0.000 0.423 200 I N 1.161 121.447 120.570 -0.474 0.000 2.355 200 I HA 0.310 4.424 4.170 -0.093 0.000 0.288 200 I C 0.178 175.976 176.117 -0.532 0.000 0.999 200 I CA -0.493 60.317 61.300 -0.816 0.000 1.163 200 I CB 1.389 38.397 38.000 -1.653 0.000 1.316 200 I HN 0.417 nan 8.210 nan 0.000 0.454 201 T N 7.005 121.314 114.554 -0.408 0.000 2.934 201 T HA 0.209 4.503 4.350 -0.093 0.000 0.306 201 T C 0.375 174.931 174.700 -0.240 0.000 1.042 201 T CA 0.041 61.879 62.100 -0.436 0.000 1.145 201 T CB 0.469 68.871 68.868 -0.776 0.000 0.982 201 T HN 0.346 nan 8.240 nan 0.000 0.544 202 L N 4.298 125.368 121.223 -0.255 0.000 2.315 202 L HA 0.396 4.680 4.340 -0.093 0.000 0.278 202 L C -0.451 176.299 176.870 -0.200 0.000 1.088 202 L CA -0.524 54.282 54.840 -0.057 0.000 0.899 202 L CB -0.257 41.720 42.059 -0.137 0.000 1.277 202 L HN 0.520 nan 8.230 nan 0.000 0.431 203 F N 1.273 121.248 119.950 0.042 0.000 2.379 203 F HA 0.344 4.817 4.527 -0.090 0.000 0.332 203 F C 1.214 176.970 175.800 -0.074 0.000 1.096 203 F CA -0.429 57.474 58.000 -0.162 0.000 1.105 203 F CB 0.604 39.245 39.000 -0.600 0.000 1.189 203 F HN 0.326 nan 8.300 nan 0.000 0.515 204 H N 1.628 120.772 119.070 0.124 0.000 2.607 204 H HA 0.002 4.502 4.556 -0.093 0.000 0.367 204 H C 1.039 176.242 175.328 -0.208 0.000 1.181 204 H CA 0.080 56.103 56.048 -0.043 0.000 1.402 204 H CB 0.935 30.662 29.762 -0.058 0.000 1.474 204 H HN 0.733 nan 8.280 nan 0.000 0.596 205 Q N 1.928 121.353 119.800 -0.624 0.000 2.096 205 Q HA -0.168 4.116 4.340 -0.093 0.000 0.204 205 Q C 1.883 177.806 176.000 -0.130 0.000 0.982 205 Q CA 1.671 57.111 55.803 -0.605 0.000 0.850 205 Q CB -0.064 28.072 28.738 -1.004 0.000 0.901 205 Q HN 0.758 nan 8.270 nan 0.000 0.422 206 A N 0.629 123.381 122.820 -0.113 0.000 1.972 206 A HA -0.214 4.050 4.320 -0.093 0.000 0.219 206 A C 1.743 179.288 177.584 -0.064 0.000 1.169 206 A CA 1.586 53.582 52.037 -0.068 0.000 0.635 206 A CB -0.452 18.507 19.000 -0.069 0.000 0.810 206 A HN 0.600 nan 8.150 nan 0.000 0.446 207 E N -1.488 118.683 120.200 -0.047 0.000 2.106 207 E HA -0.181 4.113 4.350 -0.093 0.000 0.192 207 E C 1.730 178.182 176.600 -0.247 0.000 0.984 207 E CA 1.265 57.600 56.400 -0.110 0.000 0.806 207 E CB -0.285 29.405 29.700 -0.017 0.000 0.750 207 E HN 0.768 nan 8.360 nan 0.000 0.458 208 Y N 1.564 121.694 120.300 -0.284 0.000 2.145 208 Y HA -0.190 4.302 4.550 -0.095 0.000 0.286 208 Y C 2.143 177.796 175.900 -0.413 0.000 1.145 208 Y CA 1.416 59.230 58.100 -0.476 0.000 1.148 208 Y CB -0.151 37.783 38.460 -0.875 0.000 0.981 208 Y HN 0.057 nan 8.280 nan 0.000 0.507 209 E N -0.569 119.499 120.200 -0.221 0.000 2.110 209 E HA -0.199 4.095 4.350 -0.093 0.000 0.193 209 E C 2.382 178.979 176.600 -0.005 0.000 0.988 209 E CA 0.858 57.181 56.400 -0.128 0.000 0.804 209 E CB -0.285 29.378 29.700 -0.062 0.000 0.745 209 E HN 0.456 nan 8.360 nan 0.000 0.458 210 A N 1.599 124.394 122.820 -0.042 0.000 1.902 210 A HA -0.137 4.128 4.320 -0.093 0.000 0.217 210 A C 2.418 179.984 177.584 -0.030 0.000 1.181 210 A CA 1.670 53.687 52.037 -0.034 0.000 0.623 210 A CB -0.644 18.321 19.000 -0.058 0.000 0.818 210 A HN 0.296 nan 8.150 nan 0.000 0.443 211 A N -1.470 121.312 122.820 -0.063 0.000 1.933 211 A HA -0.017 4.248 4.320 -0.093 0.000 0.218 211 A C 1.947 179.486 177.584 -0.076 0.000 1.175 211 A CA 1.534 53.504 52.037 -0.112 0.000 0.628 211 A CB -0.666 18.204 19.000 -0.217 0.000 0.814 211 A HN 0.465 nan 8.150 nan 0.000 0.444 212 F N 0.258 120.128 119.950 -0.133 0.000 2.163 212 F HA -0.080 4.395 4.527 -0.087 0.000 0.297 212 F C 2.776 178.545 175.800 -0.052 0.000 1.094 212 F CA 1.922 59.877 58.000 -0.075 0.000 1.290 212 F CB -0.739 38.229 39.000 -0.053 0.000 1.017 212 F HN 0.135 nan 8.300 nan 0.000 0.483 213 T N -0.267 114.372 114.554 0.141 0.000 2.746 213 T HA -0.192 4.103 4.350 -0.093 0.000 0.267 213 T C 2.226 176.936 174.700 0.016 0.000 1.039 213 T CA 1.329 63.470 62.100 0.068 0.000 1.142 213 T CB -0.653 68.239 68.868 0.040 0.000 0.866 213 T HN 0.268 nan 8.240 nan 0.000 0.444 214 A N 1.153 123.963 122.820 -0.015 0.000 2.019 214 A HA 0.232 4.497 4.320 -0.093 0.000 0.219 214 A C 2.318 179.868 177.584 -0.057 0.000 1.164 214 A CA 1.497 53.509 52.037 -0.042 0.000 0.644 214 A CB -0.660 18.303 19.000 -0.063 0.000 0.805 214 A HN 0.498 nan 8.150 nan 0.000 0.449 215 A N -1.621 121.154 122.820 -0.075 0.000 2.278 215 A HA 0.428 4.693 4.320 -0.093 0.000 0.212 215 A C 1.649 179.203 177.584 -0.049 0.000 1.213 215 A CA 1.029 53.008 52.037 -0.096 0.000 0.840 215 A CB -1.013 17.880 19.000 -0.178 0.000 0.866 215 A HN 1.838 nan 8.150 nan 0.000 0.489 216 G N -1.082 107.708 108.800 -0.016 0.000 2.147 216 G HA2 -0.207 3.697 3.960 -0.093 0.000 0.244 216 G HA3 -0.207 3.697 3.960 -0.093 0.000 0.244 216 G C -0.076 174.845 174.900 0.036 0.000 1.005 216 G CA 0.406 45.510 45.100 0.006 0.000 0.713 216 G HN 0.479 nan 8.290 nan 0.000 0.515 217 L N -0.210 121.055 121.223 0.070 0.000 2.317 217 L HA 0.625 4.909 4.340 -0.093 0.000 0.281 217 L C 0.855 177.832 176.870 0.178 0.000 1.024 217 L CA -1.204 53.722 54.840 0.144 0.000 0.810 217 L CB 1.648 43.847 42.059 0.233 0.000 1.240 217 L HN 0.286 nan 8.230 nan 0.000 0.427 218 R N 2.405 122.993 120.500 0.147 0.000 2.308 218 R HA 0.625 4.910 4.340 -0.093 0.000 0.305 218 R C -1.275 175.106 176.300 0.136 0.000 1.053 218 R CA -0.333 55.834 56.100 0.112 0.000 0.957 218 R CB 1.603 31.950 30.300 0.077 0.000 1.022 218 R HN 0.471 nan 8.270 nan 0.000 0.461 219 V N 3.470 123.432 119.914 0.081 0.000 2.914 219 V HA 0.548 4.612 4.120 -0.093 0.000 0.314 219 V C -1.442 174.650 176.094 -0.004 0.000 1.084 219 V CA -0.515 61.770 62.300 -0.025 0.000 0.963 219 V CB 2.024 33.692 31.823 -0.258 0.000 1.025 219 V HN 1.062 nan 8.190 nan 0.000 0.432 220 E N 4.186 124.383 120.200 -0.005 0.000 2.331 220 E HA 0.442 4.736 4.350 -0.093 0.000 0.275 220 E C -2.175 174.464 176.600 0.063 0.000 0.895 220 E CA -0.760 55.666 56.400 0.043 0.000 0.753 220 E CB 2.000 31.709 29.700 0.015 0.000 1.216 220 E HN 0.672 nan 8.360 nan 0.000 0.434 221 Y N 3.686 123.933 120.300 -0.089 0.000 2.342 221 Y HA 0.502 4.996 4.550 -0.095 0.000 0.334 221 Y C -1.454 174.297 175.900 -0.249 0.000 1.067 221 Y CA -0.890 57.010 58.100 -0.333 0.000 1.128 221 Y CB 1.090 39.328 38.460 -0.371 0.000 1.200 221 Y HN 0.573 nan 8.280 nan 0.000 0.464 222 L N 6.443 127.090 121.223 -0.959 0.000 2.325 222 L HA 0.385 4.669 4.340 -0.093 0.000 0.281 222 L C -0.298 175.939 176.870 -1.055 0.000 1.004 222 L CA -0.922 53.473 54.840 -0.741 0.000 0.823 222 L CB 1.367 43.171 42.059 -0.425 0.000 1.236 222 L HN 0.572 nan 8.230 nan 0.000 0.415 223 E N 1.991 121.775 120.200 -0.693 0.000 2.390 223 E HA 0.372 4.667 4.350 -0.093 0.000 0.261 223 E C 0.791 177.187 176.600 -0.340 0.000 1.076 223 E CA 0.800 56.920 56.400 -0.467 0.000 0.905 223 E CB 1.374 30.965 29.700 -0.181 0.000 0.984 223 E HN 0.812 nan 8.360 nan 0.000 0.427 224 G N 1.634 110.275 108.800 -0.265 0.000 3.692 224 G HA2 -0.118 3.786 3.960 -0.093 0.000 0.265 224 G HA3 -0.118 3.786 3.960 -0.093 0.000 0.265 224 G C 0.521 175.279 174.900 -0.236 0.000 1.733 224 G CA 0.088 45.068 45.100 -0.199 0.000 1.144 224 G HN 1.341 nan 8.290 nan 0.000 0.602 225 G N 0.117 108.782 108.800 -0.226 0.000 2.860 225 G HA2 0.202 4.107 3.960 -0.093 0.000 0.553 225 G HA3 0.202 4.107 3.960 -0.093 0.000 0.553 225 G C -0.838 173.969 174.900 -0.155 0.000 1.439 225 G CA 0.550 45.526 45.100 -0.206 0.000 0.879 225 G HN 1.165 nan 8.290 nan 0.000 0.545 226 P HA -0.022 nan 4.420 nan 0.000 0.216 226 P C 1.452 178.693 177.300 -0.098 0.000 1.150 226 P CA 2.188 65.217 63.100 -0.118 0.000 0.843 226 P CB 0.037 31.660 31.700 -0.128 0.000 0.787 227 S N -2.887 112.755 115.700 -0.097 0.000 2.650 227 S HA 0.451 4.865 4.470 -0.093 0.000 0.240 227 S C 1.313 175.824 174.600 -0.149 0.000 1.007 227 S CA 0.146 58.311 58.200 -0.058 0.000 0.984 227 S CB 0.342 63.567 63.200 0.041 0.000 0.910 227 S HN 0.316 nan 8.310 nan 0.000 0.509 228 G N 2.380 111.063 108.800 -0.195 0.000 2.159 228 G HA2 -0.295 3.609 3.960 -0.093 0.000 0.256 228 G HA3 -0.295 3.609 3.960 -0.093 0.000 0.256 228 G C 0.684 175.260 174.900 -0.539 0.000 0.977 228 G CA 0.189 45.164 45.100 -0.207 0.000 0.652 228 G HN 0.500 nan 8.290 nan 0.000 0.531 229 R N 0.176 120.251 120.500 -0.708 0.000 2.362 229 R HA 0.472 4.757 4.340 -0.093 0.000 0.227 229 R C 1.653 177.626 176.300 -0.545 0.000 0.905 229 R CA 0.779 56.279 56.100 -1.001 0.000 1.067 229 R CB 0.332 29.966 30.300 -1.111 0.000 1.078 229 R HN 1.434 nan 8.270 nan 0.000 0.516 230 G N 1.035 109.579 108.800 -0.427 0.000 2.693 230 G HA2 -0.262 3.642 3.960 -0.093 0.000 0.226 230 G HA3 -0.262 3.642 3.960 -0.093 0.000 0.226 230 G C -0.860 173.767 174.900 -0.455 0.000 1.354 230 G CA -0.762 44.023 45.100 -0.524 0.000 0.873 230 G HN 0.113 nan 8.290 nan 0.000 0.562 231 L N -1.637 119.215 121.223 -0.617 0.000 2.505 231 L HA 0.624 4.909 4.340 -0.093 0.000 0.259 231 L C -1.021 175.608 176.870 -0.402 0.000 0.952 231 L CA -0.762 53.870 54.840 -0.347 0.000 0.840 231 L CB 2.223 44.145 42.059 -0.229 0.000 1.358 231 L HN 0.494 nan 8.230 nan 0.000 0.409 232 F N 1.888 121.811 119.950 -0.045 0.000 2.415 232 F HA 0.575 5.045 4.527 -0.095 0.000 0.348 232 F C 0.029 175.745 175.800 -0.140 0.000 1.119 232 F CA -0.652 57.263 58.000 -0.143 0.000 1.069 232 F CB 1.909 40.727 39.000 -0.303 0.000 1.124 232 F HN -0.067 nan 8.300 nan 0.000 0.472 233 V N 3.068 122.983 119.914 0.002 0.000 2.409 233 V HA 0.786 4.851 4.120 -0.093 0.000 0.291 233 V C 0.155 176.299 176.094 0.085 0.000 1.020 233 V CA -0.686 61.652 62.300 0.064 0.000 0.848 233 V CB 1.320 33.155 31.823 0.021 0.000 0.990 233 V HN 0.880 nan 8.190 nan 0.000 0.430 234 G N 2.890 111.890 108.800 0.335 0.000 2.481 234 G HA2 0.830 4.734 3.960 -0.093 0.000 0.315 234 G HA3 0.830 4.734 3.960 -0.093 0.000 0.315 234 G C -1.029 174.030 174.900 0.265 0.000 1.231 234 G CA -0.597 44.754 45.100 0.419 0.000 0.968 234 G HN 1.164 nan 8.290 nan 0.000 0.482 235 V N -1.729 118.302 119.914 0.195 0.000 3.087 235 V HA 0.785 4.850 4.120 -0.093 0.000 0.306 235 V C -2.981 173.175 176.094 0.104 0.000 1.187 235 V CA -2.721 59.652 62.300 0.122 0.000 0.999 235 V CB 2.032 33.906 31.823 0.085 0.000 1.049 235 V HN 0.576 nan 8.190 nan 0.000 0.431 236 P HA 0.268 nan 4.420 nan 0.000 0.262 236 P C 0.187 177.518 177.300 0.052 0.000 1.182 236 P CA 0.916 64.049 63.100 0.055 0.000 0.761 236 P CB 0.314 32.036 31.700 0.037 0.000 0.795 237 A N 0.000 122.849 122.820 0.048 0.000 2.254 237 A HA 0.000 4.264 4.320 -0.093 0.000 0.244 237 A CA 0.000 52.062 52.037 0.042 0.000 0.836 237 A CB 0.000 19.023 19.000 0.038 0.000 0.831 237 A HN 0.000 nan 8.150 nan 0.000 0.486