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 1emd_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKVAVLGAAG GIGQALALLL KTQLPSGSEL SLYDIAPVTP GVAVDLSHIP DATA SEQUENCE TAVKIKGFSG EDATPALEGA DVVLISAGVR RKPGMDRSDL FNVNAGIVKN DATA SEQUENCE LVQQVAKTCP KACIGIITNP VNTTVAIAAE VLKKAGVYDK NKLFGVTTLD DATA SEQUENCE IIRSNTFVAE LKGKQPGEVE VPVIGGHSGV TILPLLSQVP GVSFTEQEVA DATA SEQUENCE DLTKRIQNAG TEVVEAKAGG GSATLSMGQA AARFGLSLVR ALQGEQGVVE DATA SEQUENCE CAYVEGDGQY ARFFSQPLLL GKNGVEERKS IGTLSAFEQN ALEGMLDTLK DATA SEQUENCE KDIALGQEFV NK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 2 K N 2.370 122.773 120.400 0.005 0.000 2.235 2 K HA 0.820 5.137 4.320 -0.005 0.000 0.266 2 K C -1.709 174.899 176.600 0.013 0.000 0.980 2 K CA -0.548 55.748 56.287 0.014 0.000 0.849 2 K CB 1.219 33.731 32.500 0.019 0.000 1.098 2 K HN 0.586 nan 8.250 nan 0.000 0.445 3 V N 3.219 123.145 119.914 0.019 0.000 2.384 3 V HA 0.487 4.603 4.120 -0.005 0.000 0.287 3 V C -0.309 175.810 176.094 0.042 0.000 1.020 3 V CA -0.938 61.375 62.300 0.021 0.000 0.850 3 V CB 1.251 33.080 31.823 0.011 0.000 0.987 3 V HN 0.893 nan 8.190 nan 0.000 0.436 4 A N 4.721 127.569 122.820 0.046 0.000 2.292 4 A HA 0.791 5.108 4.320 -0.005 0.000 0.319 4 A C -0.591 177.040 177.584 0.078 0.000 1.206 4 A CA -0.493 51.584 52.037 0.067 0.000 0.835 4 A CB 1.286 20.315 19.000 0.048 0.000 1.164 4 A HN 0.665 nan 8.150 nan 0.000 0.505 5 V N 4.669 124.641 119.914 0.097 0.000 2.313 5 V HA 0.245 4.362 4.120 -0.005 0.000 0.278 5 V C -0.299 175.873 176.094 0.129 0.000 1.017 5 V CA -0.130 62.226 62.300 0.093 0.000 0.823 5 V CB 0.716 32.580 31.823 0.069 0.000 1.010 5 V HN 0.728 nan 8.190 nan 0.000 0.443 6 L N 4.665 125.971 121.223 0.138 0.000 2.260 6 L HA 0.702 5.039 4.340 -0.005 0.000 0.289 6 L C 1.102 178.039 176.870 0.112 0.000 1.057 6 L CA -0.041 54.921 54.840 0.202 0.000 0.811 6 L CB 0.868 43.060 42.059 0.222 0.000 1.184 6 L HN 0.856 nan 8.230 nan 0.000 0.429 7 G N 2.188 111.017 108.800 0.048 0.000 2.173 7 G HA2 -0.167 3.790 3.960 -0.005 0.000 0.174 7 G HA3 -0.167 3.790 3.960 -0.005 0.000 0.174 7 G C 0.663 175.550 174.900 -0.020 0.000 1.025 7 G CA 0.001 45.095 45.100 -0.010 0.000 0.706 7 G HN 0.809 nan 8.290 nan 0.000 0.499 8 A N -0.523 122.280 122.820 -0.027 0.000 2.119 8 A HA 0.568 4.885 4.320 -0.005 0.000 0.217 8 A C 2.464 180.029 177.584 -0.033 0.000 1.153 8 A CA 1.955 53.983 52.037 -0.014 0.000 0.692 8 A CB -0.188 18.817 19.000 0.008 0.000 0.799 8 A HN 1.761 nan 8.150 nan 0.000 0.458 9 A N -0.415 122.370 122.820 -0.057 0.000 2.195 9 A HA 0.472 4.789 4.320 -0.005 0.000 0.210 9 A C 1.499 179.058 177.584 -0.041 0.000 1.165 9 A CA 0.723 52.728 52.037 -0.054 0.000 0.806 9 A CB -0.679 18.278 19.000 -0.072 0.000 0.847 9 A HN 0.610 nan 8.150 nan 0.000 0.482 10 G N -1.478 107.300 108.800 -0.036 0.000 2.611 10 G HA2 0.371 4.328 3.960 -0.005 0.000 0.273 10 G HA3 0.371 4.328 3.960 -0.005 0.000 0.273 10 G C 1.109 175.997 174.900 -0.020 0.000 1.305 10 G CA 0.068 45.152 45.100 -0.027 0.000 1.010 10 G HN 0.390 nan 8.290 nan 0.000 0.509 11 G N -0.809 107.981 108.800 -0.016 0.000 2.404 11 G HA2 -0.147 3.810 3.960 -0.005 0.000 0.215 11 G HA3 -0.147 3.810 3.960 -0.005 0.000 0.215 11 G C 1.694 176.588 174.900 -0.011 0.000 1.174 11 G CA 0.882 45.975 45.100 -0.012 0.000 0.780 11 G HN 0.486 nan 8.290 nan 0.000 0.537 12 I N 1.249 121.813 120.570 -0.010 0.000 2.179 12 I HA -0.073 4.094 4.170 -0.005 0.000 0.242 12 I C 3.098 179.212 176.117 -0.005 0.000 1.088 12 I CA 1.036 62.331 61.300 -0.008 0.000 1.357 12 I CB -0.538 37.456 38.000 -0.009 0.000 1.051 12 I HN 0.241 nan 8.210 nan 0.000 0.409 13 G N -0.016 108.781 108.800 -0.006 0.000 2.422 13 G HA2 -0.235 3.722 3.960 -0.005 0.000 0.218 13 G HA3 -0.235 3.722 3.960 -0.005 0.000 0.218 13 G C 1.599 176.497 174.900 -0.004 0.000 1.146 13 G CA 0.408 45.508 45.100 -0.001 0.000 0.769 13 G HN 0.411 nan 8.290 nan 0.000 0.547 14 Q N -0.031 119.763 119.800 -0.010 0.000 2.123 14 Q HA 0.085 4.422 4.340 -0.005 0.000 0.199 14 Q C 3.015 179.009 176.000 -0.009 0.000 0.966 14 Q CA 0.994 56.789 55.803 -0.012 0.000 0.845 14 Q CB -0.161 28.567 28.738 -0.018 0.000 0.907 14 Q HN 0.487 nan 8.270 nan 0.000 0.439 15 A N 1.094 123.910 122.820 -0.007 0.000 1.898 15 A HA -0.129 4.187 4.320 -0.005 0.000 0.216 15 A C 2.029 179.612 177.584 -0.002 0.000 1.181 15 A CA 0.701 52.735 52.037 -0.005 0.000 0.620 15 A CB -0.680 18.317 19.000 -0.005 0.000 0.819 15 A HN 0.330 nan 8.150 nan 0.000 0.442 16 L N -0.567 120.657 121.223 0.001 0.000 1.989 16 L HA -0.246 4.091 4.340 -0.005 0.000 0.211 16 L C 3.019 179.893 176.870 0.007 0.000 1.071 16 L CA 1.587 56.431 54.840 0.007 0.000 0.749 16 L CB -0.567 41.500 42.059 0.013 0.000 0.890 16 L HN 0.459 nan 8.230 nan 0.000 0.431 17 A N -0.117 122.707 122.820 0.006 0.000 1.873 17 A HA -0.296 4.021 4.320 -0.005 0.000 0.218 17 A C 2.255 179.840 177.584 0.002 0.000 1.193 17 A CA 2.055 54.096 52.037 0.006 0.000 0.629 17 A CB -1.075 17.926 19.000 0.002 0.000 0.826 17 A HN 0.517 nan 8.150 nan 0.000 0.447 18 L N -0.645 120.576 121.223 -0.002 0.000 2.043 18 L HA -0.219 4.118 4.340 -0.005 0.000 0.212 18 L C 2.528 179.398 176.870 -0.001 0.000 1.075 18 L CA 1.889 56.727 54.840 -0.003 0.000 0.752 18 L CB -0.332 41.724 42.059 -0.005 0.000 0.891 18 L HN 0.481 nan 8.230 nan 0.000 0.432 19 L N -0.970 120.253 121.223 0.000 0.000 2.072 19 L HA -0.223 4.114 4.340 -0.005 0.000 0.205 19 L C 2.530 179.400 176.870 -0.000 0.000 1.079 19 L CA 0.805 55.645 54.840 -0.000 0.000 0.752 19 L CB -0.391 41.667 42.059 -0.000 0.000 0.906 19 L HN 0.286 nan 8.230 nan 0.000 0.436 20 L N 0.015 121.239 121.223 0.002 0.000 2.083 20 L HA -0.213 4.123 4.340 -0.005 0.000 0.209 20 L C 2.691 179.562 176.870 0.002 0.000 1.083 20 L CA 1.017 55.857 54.840 0.001 0.000 0.752 20 L CB -0.464 41.598 42.059 0.005 0.000 0.899 20 L HN 0.217 nan 8.230 nan 0.000 0.433 21 K N 0.758 121.161 120.400 0.004 0.000 2.032 21 K HA -0.184 4.133 4.320 -0.005 0.000 0.209 21 K C 1.956 178.559 176.600 0.005 0.000 1.048 21 K CA 2.312 58.603 56.287 0.006 0.000 0.927 21 K CB -0.553 31.950 32.500 0.005 0.000 0.712 21 K HN 0.398 nan 8.250 nan 0.000 0.441 22 T N -2.348 112.207 114.554 0.003 0.000 3.067 22 T HA 0.055 4.402 4.350 -0.005 0.000 0.261 22 T C 1.570 176.270 174.700 -0.000 0.000 1.110 22 T CA 0.619 62.721 62.100 0.002 0.000 1.113 22 T CB 0.029 68.899 68.868 0.002 0.000 0.917 22 T HN 0.330 nan 8.240 nan 0.000 0.499 23 Q N -0.285 119.514 119.800 -0.003 0.000 2.280 23 Q HA 0.429 4.766 4.340 -0.005 0.000 0.244 23 Q C 0.185 176.179 176.000 -0.009 0.000 0.847 23 Q CA -0.302 55.498 55.803 -0.006 0.000 0.945 23 Q CB 0.550 29.283 28.738 -0.008 0.000 1.115 23 Q HN 0.433 nan 8.270 nan 0.000 0.513 24 L N 3.530 124.748 121.223 -0.008 0.000 2.506 24 L HA 0.081 4.418 4.340 -0.005 0.000 0.281 24 L C -1.900 174.964 176.870 -0.010 0.000 1.228 24 L CA -1.475 53.358 54.840 -0.012 0.000 0.850 24 L CB -0.023 42.031 42.059 -0.007 0.000 1.110 24 L HN -0.036 nan 8.230 nan 0.000 0.496 25 P HA -0.015 nan 4.420 nan 0.000 0.266 25 P C -0.355 176.942 177.300 -0.005 0.000 1.195 25 P CA -0.132 62.962 63.100 -0.010 0.000 0.768 25 P CB 0.506 32.197 31.700 -0.014 0.000 0.838 26 S N 1.356 117.054 115.700 -0.004 0.000 2.599 26 S HA 0.206 4.673 4.470 -0.005 0.000 0.303 26 S C 1.597 176.197 174.600 -0.000 0.000 1.267 26 S CA 1.553 59.753 58.200 -0.001 0.000 1.055 26 S CB -0.825 62.374 63.200 -0.001 0.000 0.790 26 S HN 0.908 nan 8.310 nan 0.000 0.500 27 G N 2.937 111.739 108.800 0.003 0.000 2.176 27 G HA2 -0.239 3.717 3.960 -0.005 0.000 0.253 27 G HA3 -0.239 3.717 3.960 -0.005 0.000 0.253 27 G C 0.223 175.126 174.900 0.005 0.000 0.979 27 G CA 0.184 45.286 45.100 0.004 0.000 0.641 27 G HN 0.752 nan 8.290 nan 0.000 0.530 28 S N 0.514 116.217 115.700 0.004 0.000 2.617 28 S HA 0.546 5.013 4.470 -0.005 0.000 0.269 28 S C 0.175 174.784 174.600 0.014 0.000 1.292 28 S CA -0.210 57.994 58.200 0.006 0.000 1.010 28 S CB 1.360 64.561 63.200 0.001 0.000 0.944 28 S HN 0.465 nan 8.310 nan 0.000 0.536 29 E N 0.560 120.771 120.200 0.018 0.000 2.195 29 E HA 0.534 4.881 4.350 -0.005 0.000 0.271 29 E C -1.389 175.232 176.600 0.035 0.000 0.923 29 E CA -0.753 55.666 56.400 0.030 0.000 0.790 29 E CB 1.731 31.454 29.700 0.038 0.000 1.155 29 E HN 0.189 nan 8.360 nan 0.000 0.402 30 L N 2.210 123.461 121.223 0.046 0.000 2.372 30 L HA 0.356 4.693 4.340 -0.005 0.000 0.274 30 L C -1.073 175.849 176.870 0.086 0.000 0.988 30 L CA -0.322 54.550 54.840 0.053 0.000 0.833 30 L CB 1.689 43.771 42.059 0.037 0.000 1.236 30 L HN 0.555 nan 8.230 nan 0.000 0.410 31 S N 5.418 121.188 115.700 0.118 0.000 2.472 31 S HA 0.812 5.279 4.470 -0.005 0.000 0.303 31 S C -0.659 174.061 174.600 0.201 0.000 1.099 31 S CA -0.824 57.497 58.200 0.201 0.000 1.077 31 S CB 1.209 64.571 63.200 0.271 0.000 1.031 31 S HN 0.556 nan 8.310 nan 0.000 0.487 32 L N 3.497 124.856 121.223 0.226 0.000 2.307 32 L HA 0.581 4.918 4.340 -0.005 0.000 0.284 32 L C -1.007 176.046 176.870 0.305 0.000 1.023 32 L CA -0.955 53.998 54.840 0.188 0.000 0.810 32 L CB 1.045 43.153 42.059 0.081 0.000 1.231 32 L HN 0.821 nan 8.230 nan 0.000 0.423 33 Y N 2.807 123.188 120.300 0.135 0.000 2.425 33 Y HA 0.628 5.176 4.550 -0.003 0.000 0.344 33 Y C -1.236 174.709 175.900 0.075 0.000 0.969 33 Y CA -0.700 57.479 58.100 0.132 0.000 1.052 33 Y CB 1.804 40.319 38.460 0.091 0.000 1.215 33 Y HN 0.577 nan 8.280 nan 0.000 0.451 34 D N 4.854 124.672 120.400 -0.971 0.000 2.654 34 D HA 0.156 4.793 4.640 -0.005 0.000 0.231 34 D C 0.738 176.585 176.300 -0.754 0.000 1.239 34 D CA -0.341 53.163 54.000 -0.827 0.000 0.790 34 D CB 1.672 42.280 40.800 -0.320 0.000 1.480 34 D HN 0.749 nan 8.370 nan 0.000 0.442 35 I N -0.329 119.964 120.570 -0.462 0.000 2.454 35 I HA 0.114 4.281 4.170 -0.005 0.000 0.254 35 I C 0.984 177.030 176.117 -0.119 0.000 1.156 35 I CA 0.434 61.625 61.300 -0.182 0.000 1.433 35 I CB -0.329 37.639 38.000 -0.053 0.000 1.082 35 I HN 0.221 nan 8.210 nan 0.000 0.432 36 A N 3.188 125.928 122.820 -0.133 0.000 2.511 36 A HA 0.256 4.573 4.320 -0.005 0.000 0.242 36 A C -1.291 176.250 177.584 -0.072 0.000 1.069 36 A CA -0.920 51.067 52.037 -0.084 0.000 0.763 36 A CB -0.424 18.529 19.000 -0.078 0.000 1.001 36 A HN 0.290 nan 8.150 nan 0.000 0.498 37 P HA -0.033 nan 4.420 nan 0.000 0.241 37 P C 1.097 178.374 177.300 -0.037 0.000 1.191 37 P CA 0.429 63.510 63.100 -0.032 0.000 0.771 37 P CB 0.190 31.879 31.700 -0.018 0.000 0.929 38 V N 0.405 120.293 119.914 -0.044 0.000 3.217 38 V HA -0.120 3.997 4.120 -0.005 0.000 0.264 38 V C 1.947 178.008 176.094 -0.055 0.000 1.135 38 V CA 2.066 64.338 62.300 -0.046 0.000 1.142 38 V CB -1.410 30.387 31.823 -0.043 0.000 0.754 38 V HN 0.130 nan 8.190 nan 0.000 0.484 39 T N 1.297 115.813 114.554 -0.063 0.000 2.684 39 T HA -0.121 4.226 4.350 -0.005 0.000 0.267 39 T C -0.148 174.510 174.700 -0.071 0.000 1.036 39 T CA 2.025 64.085 62.100 -0.067 0.000 1.148 39 T CB -1.298 67.522 68.868 -0.081 0.000 0.863 39 T HN 0.484 nan 8.240 nan 0.000 0.436 40 P HA -0.004 nan 4.420 nan 0.000 0.218 40 P C 1.699 178.939 177.300 -0.099 0.000 1.149 40 P CA 1.054 64.087 63.100 -0.112 0.000 0.817 40 P CB -0.457 31.179 31.700 -0.106 0.000 0.785 41 G N -0.656 108.096 108.800 -0.080 0.000 2.448 41 G HA2 -0.157 3.800 3.960 -0.005 0.000 0.218 41 G HA3 -0.157 3.800 3.960 -0.005 0.000 0.218 41 G C 1.558 176.404 174.900 -0.090 0.000 1.135 41 G CA 0.273 45.324 45.100 -0.082 0.000 0.784 41 G HN 0.147 nan 8.290 nan 0.000 0.543 42 V N 1.385 121.252 119.914 -0.078 0.000 2.358 42 V HA -0.119 3.998 4.120 -0.005 0.000 0.246 42 V C 3.265 179.312 176.094 -0.079 0.000 1.047 42 V CA 1.954 64.211 62.300 -0.072 0.000 1.035 42 V CB -0.591 31.200 31.823 -0.054 0.000 0.658 42 V HN 0.448 nan 8.190 nan 0.000 0.452 43 A N -0.399 122.372 122.820 -0.083 0.000 1.930 43 A HA -0.124 4.193 4.320 -0.005 0.000 0.217 43 A C 2.369 179.891 177.584 -0.103 0.000 1.175 43 A CA 1.827 53.815 52.037 -0.082 0.000 0.627 43 A CB -0.538 18.405 19.000 -0.096 0.000 0.815 43 A HN 0.334 nan 8.150 nan 0.000 0.443 44 V N 0.603 120.439 119.914 -0.130 0.000 2.307 44 V HA -0.237 3.880 4.120 -0.005 0.000 0.245 44 V C 2.433 178.317 176.094 -0.351 0.000 1.045 44 V CA 2.266 64.458 62.300 -0.180 0.000 1.024 44 V CB -0.740 30.991 31.823 -0.152 0.000 0.651 44 V HN 0.645 nan 8.190 nan 0.000 0.449 45 D N 0.482 120.710 120.400 -0.287 0.000 2.127 45 D HA -0.210 4.427 4.640 -0.005 0.000 0.190 45 D C 2.034 178.206 176.300 -0.214 0.000 1.000 45 D CA 1.832 55.661 54.000 -0.285 0.000 0.839 45 D CB -0.285 40.425 40.800 -0.149 0.000 0.955 45 D HN 0.383 nan 8.370 nan 0.000 0.446 46 L N 0.454 121.604 121.223 -0.121 0.000 2.131 46 L HA -0.138 4.199 4.340 -0.005 0.000 0.210 46 L C 2.503 179.361 176.870 -0.020 0.000 1.092 46 L CA 1.283 56.091 54.840 -0.054 0.000 0.759 46 L CB -0.483 41.554 42.059 -0.036 0.000 0.903 46 L HN 0.124 nan 8.230 nan 0.000 0.435 47 S N -2.126 113.554 115.700 -0.033 0.000 2.555 47 S HA -0.149 4.318 4.470 -0.005 0.000 0.230 47 S C 1.443 176.157 174.600 0.189 0.000 0.978 47 S CA 0.468 58.701 58.200 0.056 0.000 0.934 47 S CB -0.672 62.560 63.200 0.054 0.000 0.766 47 S HN 0.562 nan 8.310 nan 0.000 0.533 48 H N -0.033 119.029 119.070 -0.012 0.000 2.539 48 H HA 0.366 4.920 4.556 -0.003 0.000 0.267 48 H C -0.091 175.232 175.328 -0.008 0.000 0.982 48 H CA -0.342 55.700 56.048 -0.010 0.000 1.146 48 H CB 0.151 29.907 29.762 -0.010 0.000 1.382 48 H HN 0.408 nan 8.280 nan 0.000 0.577 49 I N 3.790 124.425 120.570 0.108 0.000 2.371 49 I HA 0.081 4.248 4.170 -0.005 0.000 0.290 49 I C -1.888 174.252 176.117 0.038 0.000 1.028 49 I CA -2.068 59.265 61.300 0.056 0.000 1.345 49 I CB 1.306 39.326 38.000 0.034 0.000 1.407 49 I HN -0.088 nan 8.210 nan 0.000 0.501 50 P HA 0.106 nan 4.420 nan 0.000 0.238 50 P C -0.629 176.678 177.300 0.011 0.000 1.794 50 P CA -0.147 62.961 63.100 0.014 0.000 1.088 50 P CB -0.408 31.296 31.700 0.006 0.000 1.923 51 T N -1.979 112.583 114.554 0.014 0.000 2.916 51 T HA 0.643 4.990 4.350 -0.005 0.000 0.292 51 T C 0.213 174.919 174.700 0.010 0.000 1.055 51 T CA -1.046 61.059 62.100 0.009 0.000 1.009 51 T CB 1.800 70.673 68.868 0.009 0.000 1.118 51 T HN 0.063 nan 8.240 nan 0.000 0.497 52 A N 1.728 124.552 122.820 0.007 0.000 3.077 52 A HA 0.579 4.896 4.320 -0.005 0.000 0.255 52 A C -0.075 177.514 177.584 0.008 0.000 1.728 52 A CA -0.483 51.558 52.037 0.007 0.000 1.383 52 A CB -1.072 17.931 19.000 0.005 0.000 1.097 52 A HN 0.758 nan 8.150 nan 0.000 0.634 53 V N 1.500 121.421 119.914 0.011 0.000 2.482 53 V HA 0.187 4.303 4.120 -0.005 0.000 0.295 53 V C -0.075 176.029 176.094 0.017 0.000 1.026 53 V CA -0.814 61.494 62.300 0.013 0.000 0.856 53 V CB 1.706 33.536 31.823 0.011 0.000 1.001 53 V HN 0.670 nan 8.190 nan 0.000 0.424 54 K N 4.262 124.674 120.400 0.020 0.000 2.368 54 K HA 0.527 4.844 4.320 -0.005 0.000 0.282 54 K C -0.594 176.023 176.600 0.029 0.000 1.035 54 K CA 0.126 56.427 56.287 0.024 0.000 0.973 54 K CB 1.234 33.751 32.500 0.028 0.000 0.957 54 K HN 0.614 nan 8.250 nan 0.000 0.474 55 I N 2.913 123.496 120.570 0.022 0.000 2.498 55 I HA 0.290 4.457 4.170 -0.005 0.000 0.290 55 I C -1.485 174.631 176.117 -0.002 0.000 1.032 55 I CA -0.655 60.657 61.300 0.020 0.000 1.073 55 I CB 1.146 39.151 38.000 0.008 0.000 1.251 55 I HN 0.500 nan 8.210 nan 0.000 0.426 56 K N 5.209 125.613 120.400 0.006 0.000 2.426 56 K HA 0.803 5.120 4.320 -0.005 0.000 0.251 56 K C -0.714 175.797 176.600 -0.149 0.000 0.941 56 K CA -0.749 55.473 56.287 -0.110 0.000 0.808 56 K CB 2.100 34.530 32.500 -0.117 0.000 1.265 56 K HN 0.615 nan 8.250 nan 0.000 0.432 57 G N 1.350 109.938 108.800 -0.354 0.000 2.495 57 G HA2 0.758 4.715 3.960 -0.005 0.000 0.318 57 G HA3 0.758 4.715 3.960 -0.005 0.000 0.318 57 G C -1.451 173.156 174.900 -0.489 0.000 1.257 57 G CA -0.525 44.429 45.100 -0.242 0.000 0.962 57 G HN 0.333 nan 8.290 nan 0.000 0.483 58 F N 0.122 120.120 119.950 0.079 0.000 2.576 58 F HA 0.756 5.279 4.527 -0.007 0.000 0.313 58 F C 0.481 176.348 175.800 0.111 0.000 1.078 58 F CA -0.735 57.341 58.000 0.127 0.000 0.921 58 F CB 2.788 41.913 39.000 0.208 0.000 1.232 58 F HN 0.545 nan 8.300 nan 0.000 0.459 59 S N 0.116 115.984 115.700 0.281 0.000 2.810 59 S HA 0.906 5.373 4.470 -0.005 0.000 0.315 59 S C -0.132 174.608 174.600 0.234 0.000 1.138 59 S CA 0.173 58.447 58.200 0.124 0.000 0.889 59 S CB 1.502 64.729 63.200 0.045 0.000 1.236 59 S HN 1.592 nan 8.310 nan 0.000 0.548 60 G N 1.417 110.304 108.800 0.145 0.000 2.587 60 G HA2 -0.119 3.838 3.960 -0.005 0.000 0.212 60 G HA3 -0.119 3.838 3.960 -0.005 0.000 0.212 60 G C -0.154 174.893 174.900 0.244 0.000 1.327 60 G CA 0.260 45.460 45.100 0.166 0.000 0.898 60 G HN 0.600 nan 8.290 nan 0.000 0.551 61 E N 0.210 120.515 120.200 0.175 0.000 2.400 61 E HA 0.130 4.477 4.350 -0.005 0.000 0.195 61 E C 0.341 176.997 176.600 0.093 0.000 1.012 61 E CA 0.683 57.173 56.400 0.149 0.000 0.875 61 E CB 0.434 30.181 29.700 0.078 0.000 0.859 61 E HN 0.433 nan 8.360 nan 0.000 0.498 62 D N -0.238 120.192 120.400 0.050 0.000 2.344 62 D HA 0.353 4.989 4.640 -0.005 0.000 0.239 62 D C 0.107 176.223 176.300 -0.307 0.000 1.064 62 D CA -0.395 53.545 54.000 -0.099 0.000 0.829 62 D CB 1.484 42.248 40.800 -0.060 0.000 1.129 62 D HN -0.093 nan 8.370 nan 0.000 0.506 63 A N 2.786 125.266 122.820 -0.566 0.000 2.308 63 A HA 0.072 4.389 4.320 -0.005 0.000 0.217 63 A C 1.866 179.153 177.584 -0.496 0.000 1.216 63 A CA 0.281 51.778 52.037 -0.900 0.000 0.864 63 A CB -0.233 18.087 19.000 -1.135 0.000 0.902 63 A HN 0.622 nan 8.150 nan 0.000 0.499 64 T N 1.894 116.250 114.554 -0.331 0.000 2.649 64 T HA -0.150 4.197 4.350 -0.005 0.000 0.268 64 T C -0.285 174.230 174.700 -0.309 0.000 1.036 64 T CA 2.293 64.244 62.100 -0.249 0.000 1.157 64 T CB -1.162 67.606 68.868 -0.167 0.000 0.861 64 T HN 0.412 nan 8.240 nan 0.000 0.445 65 P HA 0.026 nan 4.420 nan 0.000 0.216 65 P C 1.536 178.335 177.300 -0.835 0.000 1.153 65 P CA 1.309 64.034 63.100 -0.625 0.000 0.848 65 P CB -0.252 30.939 31.700 -0.847 0.000 0.787 66 A N -0.869 121.393 122.820 -0.930 0.000 1.972 66 A HA -0.122 4.195 4.320 -0.005 0.000 0.219 66 A C 2.126 179.581 177.584 -0.215 0.000 1.169 66 A CA 1.358 53.105 52.037 -0.483 0.000 0.635 66 A CB -1.522 17.380 19.000 -0.164 0.000 0.810 66 A HN 0.145 nan 8.150 nan 0.000 0.446 67 L N -0.469 120.618 121.223 -0.227 0.000 2.375 67 L HA 0.045 4.382 4.340 -0.005 0.000 0.215 67 L C 0.218 177.032 176.870 -0.093 0.000 1.108 67 L CA -0.223 54.541 54.840 -0.128 0.000 0.830 67 L CB -0.255 41.726 42.059 -0.130 0.000 0.959 67 L HN 0.211 nan 8.230 nan 0.000 0.457 68 E N 1.493 121.624 120.200 -0.116 0.000 2.694 68 E HA -0.029 4.318 4.350 -0.005 0.000 0.250 68 E C 1.110 177.687 176.600 -0.039 0.000 0.963 68 E CA 1.024 57.380 56.400 -0.073 0.000 0.949 68 E CB 0.237 29.891 29.700 -0.076 0.000 0.911 68 E HN 0.384 nan 8.360 nan 0.000 0.500 69 G N 2.483 111.268 108.800 -0.025 0.000 2.168 69 G HA2 -0.312 3.644 3.960 -0.005 0.000 0.257 69 G HA3 -0.312 3.644 3.960 -0.005 0.000 0.257 69 G C 0.465 175.363 174.900 -0.004 0.000 0.997 69 G CA 0.319 45.413 45.100 -0.010 0.000 0.708 69 G HN 0.778 nan 8.290 nan 0.000 0.520 70 A N -0.299 122.517 122.820 -0.007 0.000 2.401 70 A HA 0.581 4.898 4.320 -0.005 0.000 0.259 70 A C 1.115 178.704 177.584 0.009 0.000 1.103 70 A CA 0.550 52.589 52.037 0.003 0.000 0.789 70 A CB 0.415 19.416 19.000 0.003 0.000 1.035 70 A HN 0.244 nan 8.150 nan 0.000 0.491 71 D N 0.840 121.246 120.400 0.009 0.000 2.277 71 D HA 0.102 4.739 4.640 -0.005 0.000 0.209 71 D C -0.037 176.271 176.300 0.013 0.000 0.970 71 D CA 1.208 55.213 54.000 0.008 0.000 0.874 71 D CB 0.440 41.239 40.800 -0.002 0.000 0.982 71 D HN 0.280 nan 8.370 nan 0.000 0.504 72 V N 1.646 121.566 119.914 0.010 0.000 2.588 72 V HA 0.343 4.460 4.120 -0.005 0.000 0.304 72 V C -0.202 175.913 176.094 0.035 0.000 1.042 72 V CA -0.790 61.518 62.300 0.014 0.000 0.877 72 V CB 2.737 34.544 31.823 -0.026 0.000 0.996 72 V HN -0.241 nan 8.190 nan 0.000 0.425 73 V N 5.635 125.585 119.914 0.062 0.000 2.487 73 V HA 0.516 4.633 4.120 -0.005 0.000 0.298 73 V C -0.884 175.265 176.094 0.092 0.000 1.028 73 V CA -0.599 61.742 62.300 0.070 0.000 0.860 73 V CB 1.791 33.655 31.823 0.068 0.000 0.991 73 V HN 0.546 nan 8.190 nan 0.000 0.427 74 L N 6.141 127.414 121.223 0.084 0.000 2.316 74 L HA 0.579 4.915 4.340 -0.005 0.000 0.280 74 L C -0.292 176.627 176.870 0.082 0.000 1.006 74 L CA -0.221 54.674 54.840 0.092 0.000 0.836 74 L CB 1.295 43.401 42.059 0.078 0.000 1.221 74 L HN 0.495 nan 8.230 nan 0.000 0.418 75 I N 2.760 123.378 120.570 0.080 0.000 2.307 75 I HA 0.249 4.415 4.170 -0.005 0.000 0.289 75 I C 0.584 176.727 176.117 0.043 0.000 1.021 75 I CA -0.006 61.334 61.300 0.067 0.000 1.224 75 I CB 1.158 39.197 38.000 0.065 0.000 1.376 75 I HN 0.700 nan 8.210 nan 0.000 0.470 76 S N 3.783 119.505 115.700 0.037 0.000 2.855 76 S HA 0.462 4.928 4.470 -0.005 0.000 0.249 76 S C 0.365 174.970 174.600 0.009 0.000 1.033 76 S CA -0.569 57.640 58.200 0.016 0.000 1.038 76 S CB 0.481 63.688 63.200 0.012 0.000 0.960 76 S HN 0.571 nan 8.310 nan 0.000 0.548 77 A N 0.818 123.648 122.820 0.017 0.000 2.371 77 A HA 0.844 5.161 4.320 -0.005 0.000 0.257 77 A C 0.887 178.468 177.584 -0.005 0.000 1.089 77 A CA 0.201 52.243 52.037 0.007 0.000 0.794 77 A CB -0.095 18.921 19.000 0.027 0.000 1.029 77 A HN 1.683 nan 8.150 nan 0.000 0.488 78 G N -0.727 108.065 108.800 -0.013 0.000 2.351 78 G HA2 0.407 4.364 3.960 -0.005 0.000 0.353 78 G HA3 0.407 4.364 3.960 -0.005 0.000 0.353 78 G C -1.052 173.836 174.900 -0.020 0.000 1.358 78 G CA -0.366 44.721 45.100 -0.021 0.000 0.995 78 G HN 1.326 nan 8.290 nan 0.000 0.611 79 V N 1.131 121.032 119.914 -0.022 0.000 2.607 79 V HA 0.501 4.618 4.120 -0.005 0.000 0.289 79 V C 1.098 177.185 176.094 -0.012 0.000 1.053 79 V CA -0.540 61.750 62.300 -0.017 0.000 0.996 79 V CB 1.309 33.122 31.823 -0.017 0.000 0.995 79 V HN 0.742 nan 8.190 nan 0.000 0.476 80 R N 2.916 123.412 120.500 -0.008 0.000 2.582 80 R HA 0.414 4.750 4.340 -0.005 0.000 0.271 80 R C 0.294 176.593 176.300 -0.002 0.000 1.078 80 R CA -0.664 55.434 56.100 -0.003 0.000 1.127 80 R CB 0.834 31.132 30.300 -0.002 0.000 1.038 80 R HN 0.803 nan 8.270 nan 0.000 0.500 81 R N 1.122 121.623 120.500 0.001 0.000 2.560 81 R HA 0.311 4.648 4.340 -0.005 0.000 0.270 81 R C -0.467 175.833 176.300 0.001 0.000 1.074 81 R CA -0.545 55.556 56.100 0.001 0.000 1.140 81 R CB 0.906 31.207 30.300 0.002 0.000 1.073 81 R HN 0.371 nan 8.270 nan 0.000 0.527 82 K N 1.107 121.507 120.400 0.000 0.000 2.185 82 K HA 0.378 4.695 4.320 -0.005 0.000 0.240 82 K C -2.413 174.186 176.600 -0.001 0.000 0.983 82 K CA -2.303 53.984 56.287 -0.000 0.000 0.873 82 K CB 1.555 34.054 32.500 -0.000 0.000 1.118 82 K HN 0.447 nan 8.250 nan 0.000 0.441 83 P HA -0.084 nan 4.420 nan 0.000 0.260 83 P C 0.371 177.669 177.300 -0.004 0.000 1.172 83 P CA 1.092 64.191 63.100 -0.003 0.000 0.760 83 P CB 0.286 31.984 31.700 -0.002 0.000 0.773 84 G N 1.914 110.711 108.800 -0.005 0.000 2.194 84 G HA2 -0.254 3.703 3.960 -0.005 0.000 0.236 84 G HA3 -0.254 3.703 3.960 -0.005 0.000 0.236 84 G C 0.112 175.008 174.900 -0.006 0.000 0.987 84 G CA -0.255 44.841 45.100 -0.006 0.000 0.635 84 G HN 0.466 nan 8.290 nan 0.000 0.520 85 M N 0.745 120.342 119.600 -0.006 0.000 2.409 85 M HA 0.540 5.017 4.480 -0.005 0.000 0.329 85 M C -0.132 176.162 176.300 -0.011 0.000 1.180 85 M CA -0.669 54.628 55.300 -0.006 0.000 1.053 85 M CB 1.238 33.837 32.600 -0.002 0.000 1.586 85 M HN 0.138 nan 8.290 nan 0.000 0.461 86 D N 0.199 120.591 120.400 -0.013 0.000 2.332 86 D HA 0.290 4.927 4.640 -0.005 0.000 0.252 86 D C 0.814 177.104 176.300 -0.016 0.000 1.050 86 D CA -0.178 53.809 54.000 -0.021 0.000 0.970 86 D CB 1.222 42.006 40.800 -0.027 0.000 1.141 86 D HN 0.451 nan 8.370 nan 0.000 0.485 87 R N 0.256 120.740 120.500 -0.027 0.000 2.105 87 R HA -0.127 4.210 4.340 -0.005 0.000 0.239 87 R C 1.930 178.229 176.300 -0.002 0.000 1.135 87 R CA 1.582 57.672 56.100 -0.017 0.000 0.967 87 R CB -0.442 29.837 30.300 -0.035 0.000 0.861 87 R HN 0.508 nan 8.270 nan 0.000 0.442 88 S N 0.955 116.647 115.700 -0.013 0.000 2.447 88 S HA -0.109 4.358 4.470 -0.005 0.000 0.233 88 S C 1.200 175.818 174.600 0.030 0.000 1.006 88 S CA 1.171 59.369 58.200 -0.004 0.000 0.957 88 S CB -0.076 63.099 63.200 -0.042 0.000 0.773 88 S HN 0.178 nan 8.310 nan 0.000 0.507 89 D N 1.260 121.672 120.400 0.020 0.000 2.310 89 D HA 0.049 4.686 4.640 -0.005 0.000 0.212 89 D C 1.290 177.622 176.300 0.053 0.000 0.965 89 D CA 0.369 54.389 54.000 0.033 0.000 0.879 89 D CB -0.239 40.570 40.800 0.015 0.000 0.921 89 D HN 0.295 nan 8.370 nan 0.000 0.510 90 L N -0.066 121.186 121.223 0.048 0.000 2.610 90 L HA 0.047 4.384 4.340 -0.005 0.000 0.232 90 L C 1.607 178.504 176.870 0.045 0.000 1.149 90 L CA 0.345 55.204 54.840 0.033 0.000 0.872 90 L CB -0.975 41.092 42.059 0.013 0.000 0.992 90 L HN -0.032 nan 8.230 nan 0.000 0.447 91 F N 0.759 120.665 119.950 -0.074 0.000 2.126 91 F HA -0.278 4.246 4.527 -0.006 0.000 0.299 91 F C 2.012 177.737 175.800 -0.125 0.000 1.096 91 F CA 1.799 59.729 58.000 -0.116 0.000 1.255 91 F CB -0.122 38.814 39.000 -0.105 0.000 0.997 91 F HN 0.246 nan 8.300 nan 0.000 0.479 92 N N -0.064 118.638 118.700 0.003 0.000 2.270 92 N HA -0.122 4.615 4.740 -0.005 0.000 0.181 92 N C 1.895 177.325 175.510 -0.133 0.000 1.016 92 N CA 1.714 54.718 53.050 -0.076 0.000 0.870 92 N CB -0.328 38.196 38.487 0.061 0.000 0.979 92 N HN 0.392 nan 8.380 nan 0.000 0.431 93 V N -2.165 117.690 119.914 -0.098 0.000 2.649 93 V HA 0.119 4.236 4.120 -0.005 0.000 0.248 93 V C 1.251 177.267 176.094 -0.130 0.000 1.054 93 V CA 1.359 63.608 62.300 -0.086 0.000 1.073 93 V CB -0.283 31.513 31.823 -0.045 0.000 0.699 93 V HN 0.136 nan 8.190 nan 0.000 0.463 94 N N 0.743 119.331 118.700 -0.187 0.000 2.388 94 N HA 0.326 5.063 4.740 -0.005 0.000 0.176 94 N C 1.815 177.156 175.510 -0.282 0.000 1.062 94 N CA 1.179 54.124 53.050 -0.176 0.000 0.895 94 N CB 0.252 38.667 38.487 -0.120 0.000 1.018 94 N HN 0.543 nan 8.380 nan 0.000 0.456 95 A N 0.683 123.171 122.820 -0.554 0.000 1.877 95 A HA -0.009 4.308 4.320 -0.005 0.000 0.216 95 A C 2.285 179.597 177.584 -0.453 0.000 1.186 95 A CA 1.966 53.495 52.037 -0.847 0.000 0.620 95 A CB -1.232 16.569 19.000 -1.998 0.000 0.822 95 A HN 0.301 nan 8.150 nan 0.000 0.443 96 G N 0.118 108.794 108.800 -0.206 0.000 2.446 96 G HA2 -0.228 3.729 3.960 -0.005 0.000 0.217 96 G HA3 -0.228 3.729 3.960 -0.005 0.000 0.217 96 G C 1.531 176.446 174.900 0.026 0.000 1.168 96 G CA 1.167 46.314 45.100 0.078 0.000 0.771 96 G HN 0.490 nan 8.290 nan 0.000 0.551 97 I N 0.272 120.826 120.570 -0.027 0.000 2.151 97 I HA -0.207 3.960 4.170 -0.005 0.000 0.243 97 I C 2.771 178.892 176.117 0.006 0.000 1.080 97 I CA 0.793 62.091 61.300 -0.004 0.000 1.339 97 I CB -0.373 37.616 38.000 -0.018 0.000 1.039 97 I HN 0.048 nan 8.210 nan 0.000 0.409 98 V N 0.740 120.638 119.914 -0.026 0.000 2.358 98 V HA -0.272 3.845 4.120 -0.005 0.000 0.246 98 V C 2.539 178.646 176.094 0.021 0.000 1.047 98 V CA 1.736 64.030 62.300 -0.010 0.000 1.035 98 V CB -0.642 31.153 31.823 -0.046 0.000 0.658 98 V HN 0.398 nan 8.190 nan 0.000 0.452 99 K N 0.557 120.986 120.400 0.049 0.000 2.032 99 K HA -0.290 4.027 4.320 -0.005 0.000 0.209 99 K C 2.096 178.731 176.600 0.058 0.000 1.048 99 K CA 2.191 58.535 56.287 0.096 0.000 0.927 99 K CB -0.282 32.348 32.500 0.218 0.000 0.712 99 K HN 0.498 nan 8.250 nan 0.000 0.441 100 N N 1.010 119.742 118.700 0.052 0.000 2.058 100 N HA -0.162 4.575 4.740 -0.005 0.000 0.191 100 N C 1.839 177.363 175.510 0.024 0.000 1.037 100 N CA 1.610 54.681 53.050 0.036 0.000 0.848 100 N CB -0.340 38.172 38.487 0.041 0.000 1.021 100 N HN 0.208 nan 8.380 nan 0.000 0.422 101 L N -0.389 120.853 121.223 0.033 0.000 2.141 101 L HA -0.043 4.294 4.340 -0.005 0.000 0.209 101 L C 2.194 179.073 176.870 0.014 0.000 1.094 101 L CA 0.500 55.355 54.840 0.025 0.000 0.763 101 L CB -0.262 41.830 42.059 0.055 0.000 0.908 101 L HN 0.062 nan 8.230 nan 0.000 0.437 102 V N -0.699 119.229 119.914 0.024 0.000 2.719 102 V HA -0.214 3.902 4.120 -0.005 0.000 0.252 102 V C 2.356 178.461 176.094 0.018 0.000 1.065 102 V CA 1.234 63.550 62.300 0.027 0.000 1.086 102 V CB -0.245 31.598 31.823 0.034 0.000 0.700 102 V HN 0.450 nan 8.190 nan 0.000 0.467 103 Q N -0.475 119.332 119.800 0.012 0.000 2.084 103 Q HA -0.245 4.092 4.340 -0.005 0.000 0.202 103 Q C 2.390 178.383 176.000 -0.011 0.000 0.978 103 Q CA 1.717 57.522 55.803 0.003 0.000 0.844 103 Q CB -0.151 28.587 28.738 0.001 0.000 0.898 103 Q HN 0.669 nan 8.270 nan 0.000 0.426 104 Q N -0.437 119.348 119.800 -0.026 0.000 2.124 104 Q HA -0.146 4.191 4.340 -0.005 0.000 0.202 104 Q C 2.163 178.134 176.000 -0.049 0.000 0.977 104 Q CA 1.415 57.185 55.803 -0.055 0.000 0.850 104 Q CB 0.028 28.709 28.738 -0.095 0.000 0.901 104 Q HN 0.254 nan 8.270 nan 0.000 0.429 105 V N 0.823 120.722 119.914 -0.026 0.000 2.427 105 V HA -0.233 3.884 4.120 -0.005 0.000 0.248 105 V C 2.239 178.336 176.094 0.005 0.000 1.051 105 V CA 1.683 63.978 62.300 -0.008 0.000 1.048 105 V CB -0.837 30.998 31.823 0.019 0.000 0.666 105 V HN 0.360 nan 8.190 nan 0.000 0.456 106 A N -0.014 122.813 122.820 0.012 0.000 1.930 106 A HA -0.155 4.162 4.320 -0.005 0.000 0.217 106 A C 2.275 179.864 177.584 0.009 0.000 1.175 106 A CA 1.426 53.476 52.037 0.021 0.000 0.627 106 A CB -0.315 18.700 19.000 0.025 0.000 0.815 106 A HN 0.429 nan 8.150 nan 0.000 0.443 107 K N -0.325 120.072 120.400 -0.006 0.000 2.001 107 K HA -0.047 4.270 4.320 -0.005 0.000 0.208 107 K C 1.977 178.565 176.600 -0.019 0.000 1.048 107 K CA 1.994 58.272 56.287 -0.014 0.000 0.932 107 K CB -1.347 31.139 32.500 -0.025 0.000 0.715 107 K HN 0.462 nan 8.250 nan 0.000 0.437 108 T N 0.687 115.223 114.554 -0.030 0.000 2.939 108 T HA -0.033 4.314 4.350 -0.005 0.000 0.254 108 T C 1.296 175.981 174.700 -0.026 0.000 1.041 108 T CA 1.135 63.211 62.100 -0.040 0.000 1.142 108 T CB -0.105 68.722 68.868 -0.068 0.000 0.874 108 T HN 0.466 nan 8.240 nan 0.000 0.452 109 C N 1.546 120.837 119.300 -0.015 0.000 3.517 109 C HA 0.483 4.940 4.460 -0.005 0.000 0.202 109 C C -1.935 173.065 174.990 0.016 0.000 1.370 109 C CA -1.929 57.087 59.018 -0.002 0.000 1.308 109 C CB 0.288 28.024 27.740 -0.006 0.000 1.840 109 C HN 0.202 nan 8.230 nan 0.000 0.525 110 P HA -0.063 nan 4.420 nan 0.000 0.230 110 P C 0.944 178.267 177.300 0.038 0.000 1.158 110 P CA 1.367 64.487 63.100 0.034 0.000 0.769 110 P CB 0.185 31.902 31.700 0.029 0.000 0.807 111 K N -0.710 119.708 120.400 0.030 0.000 2.358 111 K HA 0.299 4.616 4.320 -0.005 0.000 0.197 111 K C 0.956 177.580 176.600 0.040 0.000 1.025 111 K CA -0.295 56.010 56.287 0.030 0.000 1.104 111 K CB 0.455 32.967 32.500 0.019 0.000 0.855 111 K HN 0.042 nan 8.250 nan 0.000 0.531 112 A N 0.902 123.750 122.820 0.046 0.000 2.425 112 A HA 0.129 4.446 4.320 -0.005 0.000 0.242 112 A C 0.019 177.659 177.584 0.094 0.000 1.077 112 A CA -0.363 51.708 52.037 0.056 0.000 0.781 112 A CB 0.258 19.287 19.000 0.049 0.000 1.020 112 A HN 0.316 nan 8.150 nan 0.000 0.494 113 C N 1.901 121.266 119.300 0.109 0.000 2.482 113 C HA 0.442 4.898 4.460 -0.005 0.000 0.378 113 C C 0.295 175.412 174.990 0.211 0.000 1.284 113 C CA -0.061 59.077 59.018 0.200 0.000 1.826 113 C CB -1.695 26.139 27.740 0.156 0.000 2.473 113 C HN 0.559 nan 8.230 nan 0.000 0.562 114 I N 3.524 124.276 120.570 0.303 0.000 2.362 114 I HA 0.463 4.630 4.170 -0.005 0.000 0.289 114 I C 0.764 177.098 176.117 0.362 0.000 0.994 114 I CA 0.156 61.609 61.300 0.255 0.000 1.158 114 I CB 1.128 39.243 38.000 0.192 0.000 1.315 114 I HN 0.770 nan 8.210 nan 0.000 0.451 115 G N 7.561 116.534 108.800 0.289 0.000 2.384 115 G HA2 0.569 4.526 3.960 -0.005 0.000 0.316 115 G HA3 0.569 4.526 3.960 -0.005 0.000 0.316 115 G C -0.369 174.639 174.900 0.181 0.000 1.160 115 G CA -0.412 44.877 45.100 0.315 0.000 0.936 115 G HN 0.392 nan 8.290 nan 0.000 0.455 116 I N 3.797 124.457 120.570 0.149 0.000 2.312 116 I HA 0.253 4.420 4.170 -0.005 0.000 0.291 116 I C 0.614 176.743 176.117 0.021 0.000 1.031 116 I CA -0.119 61.226 61.300 0.075 0.000 1.293 116 I CB 1.446 39.482 38.000 0.060 0.000 1.403 116 I HN 0.481 nan 8.210 nan 0.000 0.484 117 I N 3.352 123.924 120.570 0.004 0.000 3.790 117 I HA -0.015 4.151 4.170 -0.005 0.000 0.305 117 I C 0.855 176.948 176.117 -0.040 0.000 1.253 117 I CA 0.432 61.710 61.300 -0.037 0.000 1.355 117 I CB 0.394 38.383 38.000 -0.019 0.000 1.137 117 I HN 0.496 nan 8.210 nan 0.000 0.435 118 T N 3.173 117.716 114.554 -0.019 0.000 2.866 118 T HA -0.042 4.305 4.350 -0.005 0.000 0.293 118 T C 0.357 175.041 174.700 -0.027 0.000 1.005 118 T CA 0.239 62.325 62.100 -0.022 0.000 1.162 118 T CB -0.099 68.757 68.868 -0.020 0.000 0.968 118 T HN 0.128 nan 8.240 nan 0.000 0.530 119 N N 3.963 122.652 118.700 -0.018 0.000 2.525 119 N HA 0.179 4.916 4.740 -0.005 0.000 0.271 119 N C -2.377 173.129 175.510 -0.008 0.000 1.194 119 N CA -1.501 51.548 53.050 -0.003 0.000 0.964 119 N CB 0.983 39.479 38.487 0.014 0.000 1.126 119 N HN 0.326 nan 8.380 nan 0.000 0.452 120 P HA 0.072 nan 4.420 nan 0.000 0.287 120 P C 0.954 178.241 177.300 -0.020 0.000 1.307 120 P CA -0.198 62.906 63.100 0.007 0.000 0.777 120 P CB 0.985 32.695 31.700 0.016 0.000 0.883 121 V N 3.650 123.538 119.914 -0.042 0.000 2.380 121 V HA -0.284 3.833 4.120 -0.005 0.000 0.251 121 V C 2.093 178.082 176.094 -0.174 0.000 1.063 121 V CA 1.972 64.211 62.300 -0.101 0.000 1.055 121 V CB -1.096 30.640 31.823 -0.146 0.000 0.657 121 V HN 0.496 nan 8.190 nan 0.000 0.455 122 N N -0.195 118.362 118.700 -0.239 0.000 2.205 122 N HA -0.130 4.607 4.740 -0.005 0.000 0.186 122 N C 1.823 177.354 175.510 0.034 0.000 1.015 122 N CA 1.961 54.867 53.050 -0.240 0.000 0.862 122 N CB -0.426 37.974 38.487 -0.145 0.000 0.986 122 N HN 0.498 nan 8.380 nan 0.000 0.429 123 T N -0.775 113.781 114.554 0.003 0.000 2.983 123 T HA -0.030 4.317 4.350 -0.005 0.000 0.250 123 T C 2.059 176.765 174.700 0.010 0.000 1.037 123 T CA 1.422 63.543 62.100 0.034 0.000 1.142 123 T CB -0.436 68.475 68.868 0.071 0.000 0.876 123 T HN 0.468 nan 8.240 nan 0.000 0.455 124 T N 1.126 115.675 114.554 -0.008 0.000 2.833 124 T HA -0.058 4.289 4.350 -0.005 0.000 0.269 124 T C 2.016 176.678 174.700 -0.064 0.000 1.054 124 T CA 0.792 62.868 62.100 -0.041 0.000 1.135 124 T CB -0.953 67.888 68.868 -0.045 0.000 0.869 124 T HN 0.150 nan 8.240 nan 0.000 0.466 125 V N 1.878 121.748 119.914 -0.074 0.000 2.490 125 V HA -0.033 4.084 4.120 -0.005 0.000 0.250 125 V C 3.170 179.018 176.094 -0.409 0.000 1.061 125 V CA 1.504 63.708 62.300 -0.160 0.000 1.064 125 V CB -1.281 30.512 31.823 -0.050 0.000 0.670 125 V HN 0.715 nan 8.190 nan 0.000 0.461 126 A N -0.371 122.190 122.820 -0.432 0.000 1.970 126 A HA -0.046 4.270 4.320 -0.005 0.000 0.216 126 A C 2.147 179.656 177.584 -0.126 0.000 1.170 126 A CA 1.165 52.957 52.037 -0.409 0.000 0.645 126 A CB -0.382 18.510 19.000 -0.180 0.000 0.816 126 A HN 0.483 nan 8.150 nan 0.000 0.447 127 I N -0.090 120.446 120.570 -0.057 0.000 2.179 127 I HA -0.308 3.859 4.170 -0.005 0.000 0.242 127 I C 3.015 179.125 176.117 -0.010 0.000 1.088 127 I CA 1.125 62.438 61.300 0.022 0.000 1.357 127 I CB -0.365 37.647 38.000 0.020 0.000 1.051 127 I HN 0.360 nan 8.210 nan 0.000 0.409 128 A N 0.799 123.593 122.820 -0.044 0.000 1.865 128 A HA -0.253 4.064 4.320 -0.005 0.000 0.217 128 A C 2.541 180.077 177.584 -0.078 0.000 1.191 128 A CA 2.220 54.239 52.037 -0.030 0.000 0.623 128 A CB -1.051 17.945 19.000 -0.005 0.000 0.826 128 A HN 0.457 nan 8.150 nan 0.000 0.444 129 A N -0.836 121.889 122.820 -0.159 0.000 1.940 129 A HA -0.157 4.160 4.320 -0.005 0.000 0.219 129 A C 1.962 179.292 177.584 -0.424 0.000 1.176 129 A CA 1.831 53.616 52.037 -0.421 0.000 0.631 129 A CB -0.397 18.432 19.000 -0.285 0.000 0.814 129 A HN 0.481 nan 8.150 nan 0.000 0.446 130 E N -0.198 119.894 120.200 -0.180 0.000 2.072 130 E HA -0.077 4.270 4.350 -0.005 0.000 0.190 130 E C 2.264 178.823 176.600 -0.068 0.000 0.982 130 E CA 1.129 57.468 56.400 -0.102 0.000 0.803 130 E CB -0.745 28.948 29.700 -0.012 0.000 0.755 130 E HN 0.365 nan 8.360 nan 0.000 0.453 131 V N 1.833 121.725 119.914 -0.037 0.000 2.252 131 V HA -0.279 3.838 4.120 -0.005 0.000 0.249 131 V C 2.573 178.659 176.094 -0.013 0.000 1.056 131 V CA 1.702 63.995 62.300 -0.011 0.000 1.022 131 V CB -0.638 31.192 31.823 0.012 0.000 0.641 131 V HN 0.204 nan 8.190 nan 0.000 0.445 132 L N -0.877 120.331 121.223 -0.024 0.000 2.131 132 L HA -0.201 4.136 4.340 -0.005 0.000 0.210 132 L C 2.540 179.438 176.870 0.047 0.000 1.092 132 L CA 1.601 56.463 54.840 0.036 0.000 0.759 132 L CB -0.582 41.553 42.059 0.127 0.000 0.903 132 L HN 0.284 nan 8.230 nan 0.000 0.435 133 K N 0.190 120.565 120.400 -0.043 0.000 2.025 133 K HA -0.178 4.139 4.320 -0.005 0.000 0.207 133 K C 2.169 178.780 176.600 0.018 0.000 1.049 133 K CA 1.301 57.591 56.287 0.005 0.000 0.933 133 K CB 0.002 32.463 32.500 -0.065 0.000 0.714 133 K HN 0.003 nan 8.250 nan 0.000 0.438 134 K N 0.332 120.731 120.400 -0.002 0.000 2.147 134 K HA -0.077 4.240 4.320 -0.005 0.000 0.205 134 K C 1.602 178.209 176.600 0.012 0.000 1.049 134 K CA 1.275 57.564 56.287 0.004 0.000 0.936 134 K CB -0.021 32.476 32.500 -0.005 0.000 0.722 134 K HN 0.155 nan 8.250 nan 0.000 0.446 135 A N -0.231 122.600 122.820 0.019 0.000 2.238 135 A HA 0.238 4.555 4.320 -0.005 0.000 0.208 135 A C 1.182 178.786 177.584 0.033 0.000 1.177 135 A CA 0.656 52.707 52.037 0.023 0.000 0.804 135 A CB -0.612 18.403 19.000 0.025 0.000 0.823 135 A HN 0.352 nan 8.150 nan 0.000 0.482 136 G N -2.101 106.725 108.800 0.043 0.000 2.221 136 G HA2 -0.175 3.782 3.960 -0.005 0.000 0.265 136 G HA3 -0.175 3.782 3.960 -0.005 0.000 0.265 136 G C 0.417 175.353 174.900 0.061 0.000 1.041 136 G CA 0.420 45.549 45.100 0.048 0.000 0.807 136 G HN 1.037 nan 8.290 nan 0.000 0.502 137 V N -0.616 119.352 119.914 0.090 0.000 3.440 137 V HA 0.281 4.398 4.120 -0.005 0.000 0.301 137 V C 0.294 176.478 176.094 0.149 0.000 1.555 137 V CA -0.489 61.865 62.300 0.090 0.000 1.095 137 V CB -0.093 31.770 31.823 0.067 0.000 0.936 137 V HN 0.507 nan 8.190 nan 0.000 0.452 138 Y N 2.477 122.789 120.300 0.020 0.000 2.496 138 Y HA 0.384 4.930 4.550 -0.006 0.000 0.334 138 Y C -0.003 175.906 175.900 0.015 0.000 1.080 138 Y CA -0.354 57.760 58.100 0.023 0.000 1.355 138 Y CB 0.581 39.059 38.460 0.030 0.000 1.193 138 Y HN 0.254 nan 8.280 nan 0.000 0.523 139 D N 6.323 126.555 120.400 -0.280 0.000 2.440 139 D HA 0.139 4.776 4.640 -0.005 0.000 0.239 139 D C 0.512 176.397 176.300 -0.693 0.000 1.084 139 D CA -0.565 53.186 54.000 -0.415 0.000 0.843 139 D CB 1.074 41.778 40.800 -0.159 0.000 1.097 139 D HN 0.608 nan 8.370 nan 0.000 0.531 140 K N 2.966 122.843 120.400 -0.870 0.000 2.442 140 K HA -0.079 4.238 4.320 -0.005 0.000 0.198 140 K C 0.200 176.598 176.600 -0.336 0.000 1.042 140 K CA 0.638 56.534 56.287 -0.652 0.000 0.958 140 K CB -0.062 32.176 32.500 -0.436 0.000 0.766 140 K HN 0.210 nan 8.250 nan 0.000 0.474 141 N N 1.307 119.853 118.700 -0.257 0.000 2.461 141 N HA 0.006 4.743 4.740 -0.005 0.000 0.188 141 N C 0.469 175.888 175.510 -0.152 0.000 1.134 141 N CA 0.423 53.375 53.050 -0.164 0.000 0.878 141 N CB 0.345 38.795 38.487 -0.062 0.000 0.972 141 N HN 0.379 nan 8.380 nan 0.000 0.456 142 K N 0.015 120.308 120.400 -0.179 0.000 2.447 142 K HA 0.189 4.506 4.320 -0.005 0.000 0.205 142 K C -0.423 176.171 176.600 -0.009 0.000 1.059 142 K CA -0.297 56.003 56.287 0.022 0.000 1.065 142 K CB 1.017 33.563 32.500 0.077 0.000 0.885 142 K HN -0.040 nan 8.250 nan 0.000 0.545 143 L N 0.968 122.029 121.223 -0.270 0.000 2.305 143 L HA 0.511 4.848 4.340 -0.005 0.000 0.284 143 L C -1.439 175.215 176.870 -0.359 0.000 1.013 143 L CA -0.480 54.308 54.840 -0.087 0.000 0.819 143 L CB 0.550 42.708 42.059 0.164 0.000 1.227 143 L HN -0.124 nan 8.230 nan 0.000 0.417 144 F N 3.111 123.179 119.950 0.196 0.000 2.518 144 F HA 0.646 5.171 4.527 -0.003 0.000 0.323 144 F C 0.832 176.702 175.800 0.116 0.000 1.129 144 F CA -0.731 57.380 58.000 0.185 0.000 0.920 144 F CB 2.106 41.285 39.000 0.298 0.000 1.160 144 F HN 0.597 nan 8.300 nan 0.000 0.440 145 G N 2.217 111.181 108.800 0.273 0.000 2.333 145 G HA2 0.467 4.424 3.960 -0.005 0.000 0.290 145 G HA3 0.467 4.424 3.960 -0.005 0.000 0.290 145 G C -0.822 174.064 174.900 -0.022 0.000 1.150 145 G CA -0.451 44.753 45.100 0.173 0.000 0.895 145 G HN 0.467 nan 8.290 nan 0.000 0.444 146 V N 3.109 122.930 119.914 -0.155 0.000 2.405 146 V HA 0.210 4.327 4.120 -0.005 0.000 0.264 146 V C 1.292 177.180 176.094 -0.344 0.000 1.048 146 V CA 0.455 62.533 62.300 -0.370 0.000 0.966 146 V CB 0.741 32.399 31.823 -0.275 0.000 1.015 146 V HN 0.957 nan 8.190 nan 0.000 0.477 147 T N -0.923 113.425 114.554 -0.342 0.000 3.129 147 T HA -0.008 4.339 4.350 -0.005 0.000 0.267 147 T C 1.402 175.971 174.700 -0.219 0.000 1.018 147 T CA 0.225 62.161 62.100 -0.273 0.000 0.903 147 T CB 0.130 68.907 68.868 -0.152 0.000 1.067 147 T HN 0.505 nan 8.240 nan 0.000 0.549 148 T N 2.409 116.823 114.554 -0.234 0.000 2.897 148 T HA -0.009 4.338 4.350 -0.005 0.000 0.271 148 T C 1.590 176.228 174.700 -0.104 0.000 1.084 148 T CA 0.822 62.842 62.100 -0.134 0.000 1.123 148 T CB -0.360 68.460 68.868 -0.081 0.000 0.865 148 T HN 0.240 nan 8.240 nan 0.000 0.496 149 L N 1.594 122.735 121.223 -0.137 0.000 2.093 149 L HA -0.033 4.303 4.340 -0.005 0.000 0.208 149 L C 1.752 178.580 176.870 -0.070 0.000 1.085 149 L CA 1.695 56.474 54.840 -0.102 0.000 0.755 149 L CB -0.633 41.359 42.059 -0.111 0.000 0.904 149 L HN 0.063 nan 8.230 nan 0.000 0.435 150 D N -0.092 120.283 120.400 -0.041 0.000 2.104 150 D HA -0.211 4.426 4.640 -0.005 0.000 0.194 150 D C 2.336 178.609 176.300 -0.045 0.000 0.994 150 D CA 1.645 55.643 54.000 -0.003 0.000 0.830 150 D CB -0.136 40.690 40.800 0.044 0.000 0.959 150 D HN 0.316 nan 8.370 nan 0.000 0.452 151 I N 1.580 122.120 120.570 -0.050 0.000 2.091 151 I HA -0.253 3.914 4.170 -0.005 0.000 0.239 151 I C 2.738 178.809 176.117 -0.077 0.000 1.061 151 I CA 1.189 62.460 61.300 -0.048 0.000 1.317 151 I CB -1.084 36.898 38.000 -0.030 0.000 1.031 151 I HN 0.105 nan 8.210 nan 0.000 0.401 152 I N -1.265 119.251 120.570 -0.091 0.000 2.546 152 I HA -0.133 4.034 4.170 -0.005 0.000 0.255 152 I C 2.700 178.691 176.117 -0.211 0.000 1.163 152 I CA 0.983 62.215 61.300 -0.113 0.000 1.457 152 I CB -0.469 37.481 38.000 -0.085 0.000 1.092 152 I HN 0.033 nan 8.210 nan 0.000 0.434 153 R N 1.438 121.778 120.500 -0.267 0.000 2.070 153 R HA -0.093 4.244 4.340 -0.005 0.000 0.233 153 R C 2.569 178.451 176.300 -0.698 0.000 1.137 153 R CA 2.058 57.825 56.100 -0.555 0.000 0.945 153 R CB -0.397 29.691 30.300 -0.354 0.000 0.845 153 R HN 0.420 nan 8.270 nan 0.000 0.430 154 S N 0.864 116.390 115.700 -0.290 0.000 2.359 154 S HA -0.160 4.307 4.470 -0.005 0.000 0.224 154 S C 1.509 176.053 174.600 -0.092 0.000 1.035 154 S CA 1.694 59.822 58.200 -0.120 0.000 1.018 154 S CB -0.531 62.650 63.200 -0.031 0.000 0.876 154 S HN 0.448 nan 8.310 nan 0.000 0.448 155 N N 0.667 119.307 118.700 -0.100 0.000 2.104 155 N HA -0.118 4.619 4.740 -0.005 0.000 0.190 155 N C 1.639 177.115 175.510 -0.056 0.000 1.024 155 N CA 1.692 54.712 53.050 -0.048 0.000 0.853 155 N CB -0.333 38.126 38.487 -0.046 0.000 1.008 155 N HN 0.341 nan 8.380 nan 0.000 0.424 156 T N 0.609 115.063 114.554 -0.167 0.000 2.777 156 T HA -0.052 4.295 4.350 -0.005 0.000 0.266 156 T C 1.414 176.135 174.700 0.035 0.000 1.040 156 T CA 0.896 62.919 62.100 -0.127 0.000 1.141 156 T CB -0.221 68.493 68.868 -0.257 0.000 0.868 156 T HN 0.137 nan 8.240 nan 0.000 0.444 157 F N 1.012 120.975 119.950 0.022 0.000 2.163 157 F HA 0.063 4.588 4.527 -0.003 0.000 0.297 157 F C 2.493 178.319 175.800 0.044 0.000 1.094 157 F CA -0.576 57.436 58.000 0.020 0.000 1.290 157 F CB -1.417 37.584 39.000 0.001 0.000 1.017 157 F HN -0.032 nan 8.300 nan 0.000 0.483 158 V N 0.332 120.387 119.914 0.235 0.000 2.261 158 V HA -0.305 3.812 4.120 -0.005 0.000 0.246 158 V C 2.694 178.899 176.094 0.185 0.000 1.047 158 V CA 1.920 64.362 62.300 0.236 0.000 1.015 158 V CB -1.446 30.522 31.823 0.241 0.000 0.642 158 V HN 0.319 nan 8.190 nan 0.000 0.446 159 A N 0.586 123.481 122.820 0.125 0.000 1.940 159 A HA -0.285 4.032 4.320 -0.005 0.000 0.219 159 A C 2.227 179.862 177.584 0.085 0.000 1.176 159 A CA 2.139 54.227 52.037 0.085 0.000 0.631 159 A CB -0.513 18.520 19.000 0.055 0.000 0.814 159 A HN 0.829 nan 8.150 nan 0.000 0.446 160 E N -0.491 119.775 120.200 0.110 0.000 2.112 160 E HA -0.058 4.289 4.350 -0.005 0.000 0.190 160 E C 2.009 178.660 176.600 0.085 0.000 0.979 160 E CA 0.710 57.167 56.400 0.094 0.000 0.814 160 E CB -0.433 29.336 29.700 0.116 0.000 0.762 160 E HN 0.496 nan 8.360 nan 0.000 0.460 161 L N 0.565 121.855 121.223 0.111 0.000 1.989 161 L HA -0.119 4.218 4.340 -0.005 0.000 0.211 161 L C 1.613 178.532 176.870 0.082 0.000 1.071 161 L CA 1.484 56.386 54.840 0.104 0.000 0.749 161 L CB -0.067 42.090 42.059 0.163 0.000 0.890 161 L HN 0.115 nan 8.230 nan 0.000 0.431 162 K N -0.100 120.350 120.400 0.083 0.000 2.410 162 K HA 0.176 4.493 4.320 -0.005 0.000 0.200 162 K C 0.931 177.536 176.600 0.009 0.000 1.023 162 K CA 0.665 56.966 56.287 0.024 0.000 1.149 162 K CB 0.043 32.532 32.500 -0.018 0.000 0.859 162 K HN 0.452 nan 8.250 nan 0.000 0.514 163 G N 2.273 111.088 108.800 0.025 0.000 2.225 163 G HA2 -0.273 3.684 3.960 -0.005 0.000 0.267 163 G HA3 -0.273 3.684 3.960 -0.005 0.000 0.267 163 G C 0.003 174.910 174.900 0.012 0.000 1.024 163 G CA 0.388 45.498 45.100 0.016 0.000 0.784 163 G HN 0.127 nan 8.290 nan 0.000 0.507 164 K N -0.160 120.251 120.400 0.018 0.000 2.098 164 K HA 0.376 4.693 4.320 -0.005 0.000 0.257 164 K C 0.710 177.321 176.600 0.018 0.000 0.999 164 K CA -0.644 55.652 56.287 0.014 0.000 0.924 164 K CB 0.485 32.995 32.500 0.018 0.000 1.028 164 K HN 0.170 nan 8.250 nan 0.000 0.466 165 Q N 1.861 121.669 119.800 0.013 0.000 2.289 165 Q HA 0.072 4.409 4.340 -0.005 0.000 0.273 165 Q C -1.658 174.350 176.000 0.014 0.000 1.029 165 Q CA -1.591 54.220 55.803 0.012 0.000 0.896 165 Q CB 0.315 29.057 28.738 0.008 0.000 1.182 165 Q HN 0.239 nan 8.270 nan 0.000 0.385 166 P HA -0.118 nan 4.420 nan 0.000 0.218 166 P C 0.909 178.212 177.300 0.004 0.000 1.148 166 P CA 1.291 64.397 63.100 0.011 0.000 0.822 166 P CB 0.273 31.977 31.700 0.007 0.000 0.784 167 G N -0.404 108.398 108.800 0.003 0.000 2.848 167 G HA2 -0.163 3.794 3.960 -0.005 0.000 0.208 167 G HA3 -0.163 3.794 3.960 -0.005 0.000 0.208 167 G C 1.275 176.178 174.900 0.005 0.000 1.152 167 G CA 0.119 45.220 45.100 0.002 0.000 0.789 167 G HN 0.324 nan 8.290 nan 0.000 0.531 168 E N 0.365 120.570 120.200 0.008 0.000 2.490 168 E HA 0.063 4.410 4.350 -0.005 0.000 0.209 168 E C 0.378 176.987 176.600 0.015 0.000 0.971 168 E CA -0.068 56.338 56.400 0.010 0.000 0.988 168 E CB 0.719 30.424 29.700 0.008 0.000 1.029 168 E HN 0.223 nan 8.360 nan 0.000 0.496 169 V N -0.212 119.714 119.914 0.019 0.000 2.483 169 V HA 0.624 4.741 4.120 -0.005 0.000 0.295 169 V C -0.542 175.568 176.094 0.027 0.000 1.035 169 V CA -0.720 61.598 62.300 0.030 0.000 0.896 169 V CB 1.799 33.649 31.823 0.046 0.000 0.986 169 V HN -0.053 nan 8.190 nan 0.000 0.447 170 E N 2.992 123.212 120.200 0.034 0.000 2.241 170 E HA 0.512 4.859 4.350 -0.005 0.000 0.263 170 E C -1.276 175.350 176.600 0.043 0.000 0.882 170 E CA -0.365 56.053 56.400 0.030 0.000 0.769 170 E CB 2.100 31.817 29.700 0.028 0.000 1.185 170 E HN 0.983 nan 8.360 nan 0.000 0.415 171 V N 3.103 123.038 119.914 0.036 0.000 2.495 171 V HA 0.665 4.782 4.120 -0.005 0.000 0.298 171 V C -2.679 173.435 176.094 0.033 0.000 1.031 171 V CA -2.363 59.964 62.300 0.045 0.000 0.871 171 V CB 1.880 33.733 31.823 0.050 0.000 0.988 171 V HN 0.387 nan 8.190 nan 0.000 0.432 172 P HA 0.400 nan 4.420 nan 0.000 0.276 172 P C -1.091 176.223 177.300 0.023 0.000 1.230 172 P CA -0.071 63.051 63.100 0.036 0.000 0.776 172 P CB 1.207 32.937 31.700 0.050 0.000 0.888 173 V N 4.705 124.623 119.914 0.007 0.000 2.531 173 V HA 0.496 4.613 4.120 -0.005 0.000 0.301 173 V C 0.401 176.468 176.094 -0.045 0.000 1.034 173 V CA -0.597 61.696 62.300 -0.013 0.000 0.865 173 V CB 1.407 33.220 31.823 -0.017 0.000 0.995 173 V HN 0.471 nan 8.190 nan 0.000 0.424 174 I N 1.544 122.067 120.570 -0.077 0.000 3.133 174 I HA 1.072 5.239 4.170 -0.005 0.000 0.311 174 I C 0.707 176.631 176.117 -0.322 0.000 1.072 174 I CA 0.037 61.218 61.300 -0.199 0.000 1.015 174 I CB 2.198 40.132 38.000 -0.111 0.000 1.233 174 I HN 0.878 nan 8.210 nan 0.000 0.473 175 G N 1.626 109.969 108.800 -0.762 0.000 3.050 175 G HA2 0.201 4.158 3.960 -0.005 0.000 0.234 175 G HA3 0.201 4.158 3.960 -0.005 0.000 0.234 175 G C -0.029 174.685 174.900 -0.311 0.000 1.521 175 G CA -0.067 44.676 45.100 -0.596 0.000 1.090 175 G HN 1.585 nan 8.290 nan 0.000 0.556 176 G N -1.808 106.895 108.800 -0.161 0.000 2.911 176 G HA2 0.587 4.544 3.960 -0.005 0.000 0.299 176 G HA3 0.587 4.544 3.960 -0.005 0.000 0.299 176 G C -1.242 173.561 174.900 -0.161 0.000 1.283 176 G CA 0.512 45.492 45.100 -0.200 0.000 0.805 176 G HN 1.375 nan 8.290 nan 0.000 0.548 177 H N -0.002 118.882 119.070 -0.311 0.000 2.340 177 H HA 0.627 5.181 4.556 -0.003 0.000 0.233 177 H C -0.059 175.172 175.328 -0.161 0.000 1.435 177 H CA -0.159 55.761 56.048 -0.213 0.000 1.389 177 H CB -0.045 29.583 29.762 -0.222 0.000 1.491 177 H HN 0.609 nan 8.280 nan 0.000 0.518 178 S N -0.277 115.214 115.700 -0.349 0.000 2.638 178 S HA 0.415 4.882 4.470 -0.005 0.000 0.274 178 S C 1.486 175.948 174.600 -0.230 0.000 1.157 178 S CA -0.454 57.568 58.200 -0.296 0.000 0.826 178 S CB 1.116 64.215 63.200 -0.168 0.000 1.139 178 S HN 0.373 nan 8.310 nan 0.000 0.474 179 G N 0.345 109.040 108.800 -0.175 0.000 2.475 179 G HA2 -0.130 3.827 3.960 -0.005 0.000 0.220 179 G HA3 -0.130 3.827 3.960 -0.005 0.000 0.220 179 G C 0.994 175.841 174.900 -0.087 0.000 1.125 179 G CA 1.237 46.266 45.100 -0.118 0.000 0.755 179 G HN 0.737 nan 8.290 nan 0.000 0.565 180 V N 0.877 120.742 119.914 -0.082 0.000 3.235 180 V HA 0.018 4.135 4.120 -0.005 0.000 0.259 180 V C 2.611 178.669 176.094 -0.060 0.000 1.133 180 V CA 2.002 64.265 62.300 -0.062 0.000 1.128 180 V CB 0.248 32.041 31.823 -0.050 0.000 0.757 180 V HN 0.632 nan 8.190 nan 0.000 0.469 181 T N -3.368 111.141 114.554 -0.076 0.000 3.040 181 T HA 0.368 4.715 4.350 -0.005 0.000 0.266 181 T C 0.431 175.083 174.700 -0.081 0.000 1.005 181 T CA -0.109 61.954 62.100 -0.061 0.000 0.906 181 T CB -0.159 68.679 68.868 -0.049 0.000 1.082 181 T HN 0.203 nan 8.240 nan 0.000 0.531 182 I N 2.837 123.353 120.570 -0.090 0.000 2.421 182 I HA 0.302 4.469 4.170 -0.005 0.000 0.291 182 I C -0.571 175.521 176.117 -0.042 0.000 1.089 182 I CA -0.597 60.661 61.300 -0.070 0.000 1.354 182 I CB 0.854 38.814 38.000 -0.066 0.000 1.413 182 I HN 0.139 nan 8.210 nan 0.000 0.513 183 L N 10.823 132.021 121.223 -0.043 0.000 2.337 183 L HA 0.571 4.908 4.340 -0.005 0.000 0.269 183 L C -2.480 174.392 176.870 0.003 0.000 1.018 183 L CA -2.167 52.665 54.840 -0.014 0.000 0.876 183 L CB 0.844 42.889 42.059 -0.023 0.000 1.236 183 L HN 0.224 nan 8.230 nan 0.000 0.436 184 P HA 0.061 nan 4.420 nan 0.000 0.276 184 P C -0.505 176.813 177.300 0.029 0.000 1.243 184 P CA -0.357 62.753 63.100 0.016 0.000 0.768 184 P CB 1.034 32.738 31.700 0.007 0.000 0.856 185 L N 4.852 126.094 121.223 0.033 0.000 2.423 185 L HA 0.144 4.481 4.340 -0.005 0.000 0.249 185 L C 1.572 178.473 176.870 0.052 0.000 1.276 185 L CA 0.285 55.156 54.840 0.052 0.000 1.199 185 L CB -1.126 40.968 42.059 0.059 0.000 1.407 185 L HN 0.367 nan 8.230 nan 0.000 0.410 186 L N 0.044 121.275 121.223 0.013 0.000 2.376 186 L HA -0.118 4.219 4.340 -0.005 0.000 0.219 186 L C 2.248 179.208 176.870 0.150 0.000 1.133 186 L CA 0.964 55.797 54.840 -0.013 0.000 0.816 186 L CB -0.319 41.533 42.059 -0.345 0.000 0.933 186 L HN 0.731 nan 8.230 nan 0.000 0.449 187 S N -0.842 114.927 115.700 0.116 0.000 2.507 187 S HA -0.156 4.311 4.470 -0.005 0.000 0.235 187 S C 1.490 176.163 174.600 0.123 0.000 0.988 187 S CA 0.553 58.834 58.200 0.135 0.000 0.944 187 S CB -0.116 63.146 63.200 0.103 0.000 0.762 187 S HN 0.567 nan 8.310 nan 0.000 0.526 188 Q N 0.657 120.527 119.800 0.116 0.000 2.179 188 Q HA 0.314 4.651 4.340 -0.005 0.000 0.213 188 Q C -0.782 175.277 176.000 0.098 0.000 0.833 188 Q CA -0.225 55.634 55.803 0.094 0.000 0.990 188 Q CB 1.021 29.806 28.738 0.079 0.000 1.132 188 Q HN 0.368 nan 8.270 nan 0.000 0.493 189 V N 3.660 123.658 119.914 0.140 0.000 2.415 189 V HA 0.134 4.251 4.120 -0.005 0.000 0.267 189 V C -2.140 173.999 176.094 0.075 0.000 1.042 189 V CA -1.374 61.005 62.300 0.131 0.000 1.000 189 V CB 0.000 31.961 31.823 0.230 0.000 1.015 189 V HN 0.059 nan 8.190 nan 0.000 0.478 190 P HA 0.270 nan 4.420 nan 0.000 0.267 190 P C 0.978 178.278 177.300 0.000 0.000 1.205 190 P CA 1.067 64.181 63.100 0.023 0.000 0.765 190 P CB 0.788 32.502 31.700 0.024 0.000 0.828 191 G N 1.545 110.334 108.800 -0.019 0.000 2.176 191 G HA2 -0.139 3.818 3.960 -0.005 0.000 0.253 191 G HA3 -0.139 3.818 3.960 -0.005 0.000 0.253 191 G C -0.012 174.835 174.900 -0.088 0.000 0.979 191 G CA 0.128 45.203 45.100 -0.041 0.000 0.641 191 G HN 0.740 nan 8.290 nan 0.000 0.530 192 V N -3.155 116.678 119.914 -0.134 0.000 2.876 192 V HA 0.956 5.073 4.120 -0.005 0.000 0.312 192 V C -0.174 175.670 176.094 -0.417 0.000 1.085 192 V CA -0.268 61.847 62.300 -0.308 0.000 0.945 192 V CB 2.076 33.650 31.823 -0.414 0.000 1.017 192 V HN 0.634 nan 8.190 nan 0.000 0.428 193 S N 2.847 118.230 115.700 -0.527 0.000 2.542 193 S HA 0.918 5.385 4.470 -0.005 0.000 0.293 193 S C -1.258 173.021 174.600 -0.536 0.000 1.089 193 S CA -0.306 57.658 58.200 -0.393 0.000 0.961 193 S CB 1.435 64.534 63.200 -0.167 0.000 1.062 193 S HN 0.665 nan 8.310 nan 0.000 0.483 194 F N 1.000 120.936 119.950 -0.025 0.000 2.551 194 F HA 0.445 4.968 4.527 -0.006 0.000 0.316 194 F C 0.980 176.751 175.800 -0.049 0.000 1.089 194 F CA -0.905 57.072 58.000 -0.039 0.000 0.915 194 F CB 1.517 40.485 39.000 -0.054 0.000 1.186 194 F HN 0.530 nan 8.300 nan 0.000 0.456 195 T N -2.134 112.500 114.554 0.132 0.000 2.860 195 T HA 0.151 4.498 4.350 -0.005 0.000 0.299 195 T C 0.850 175.556 174.700 0.009 0.000 1.045 195 T CA -0.470 61.660 62.100 0.051 0.000 1.071 195 T CB 0.872 69.756 68.868 0.027 0.000 0.985 195 T HN 0.759 nan 8.240 nan 0.000 0.537 196 E N 0.693 120.876 120.200 -0.029 0.000 2.265 196 E HA -0.179 4.168 4.350 -0.005 0.000 0.196 196 E C 2.405 178.929 176.600 -0.127 0.000 0.996 196 E CA 1.016 57.357 56.400 -0.099 0.000 0.832 196 E CB 0.029 29.695 29.700 -0.057 0.000 0.756 196 E HN 0.733 nan 8.360 nan 0.000 0.491 197 Q N 0.638 120.399 119.800 -0.065 0.000 2.123 197 Q HA -0.127 4.210 4.340 -0.005 0.000 0.199 197 Q C 1.512 177.467 176.000 -0.075 0.000 0.966 197 Q CA 1.049 56.817 55.803 -0.059 0.000 0.845 197 Q CB -0.282 28.441 28.738 -0.026 0.000 0.907 197 Q HN 0.348 nan 8.270 nan 0.000 0.439 198 E N 0.869 121.039 120.200 -0.049 0.000 2.106 198 E HA -0.089 4.258 4.350 -0.005 0.000 0.192 198 E C 2.196 178.692 176.600 -0.174 0.000 0.984 198 E CA 1.112 57.487 56.400 -0.041 0.000 0.806 198 E CB 0.118 29.879 29.700 0.101 0.000 0.750 198 E HN 0.110 nan 8.360 nan 0.000 0.458 199 V N 1.155 120.911 119.914 -0.262 0.000 2.427 199 V HA -0.258 3.859 4.120 -0.005 0.000 0.248 199 V C 2.236 178.027 176.094 -0.504 0.000 1.051 199 V CA 1.806 63.820 62.300 -0.476 0.000 1.048 199 V CB -0.570 30.892 31.823 -0.603 0.000 0.666 199 V HN 0.319 nan 8.190 nan 0.000 0.456 200 A N -0.071 122.503 122.820 -0.409 0.000 1.873 200 A HA -0.222 4.095 4.320 -0.005 0.000 0.215 200 A C 2.002 179.541 177.584 -0.075 0.000 1.186 200 A CA 1.973 53.899 52.037 -0.185 0.000 0.616 200 A CB -0.647 18.315 19.000 -0.062 0.000 0.823 200 A HN 0.511 nan 8.150 nan 0.000 0.442 201 D N -0.008 120.334 120.400 -0.095 0.000 2.097 201 D HA -0.109 4.528 4.640 -0.005 0.000 0.195 201 D C 1.953 178.199 176.300 -0.090 0.000 0.989 201 D CA 0.934 54.889 54.000 -0.075 0.000 0.827 201 D CB -0.348 40.410 40.800 -0.071 0.000 0.966 201 D HN 0.400 nan 8.370 nan 0.000 0.456 202 L N 0.509 121.659 121.223 -0.122 0.000 2.017 202 L HA -0.165 4.171 4.340 -0.005 0.000 0.208 202 L C 2.427 179.261 176.870 -0.060 0.000 1.073 202 L CA 1.247 56.019 54.840 -0.113 0.000 0.745 202 L CB -0.545 41.399 42.059 -0.192 0.000 0.894 202 L HN 0.066 nan 8.230 nan 0.000 0.432 203 T N -0.754 113.766 114.554 -0.056 0.000 2.759 203 T HA -0.234 4.113 4.350 -0.005 0.000 0.269 203 T C 1.936 176.661 174.700 0.042 0.000 1.042 203 T CA 1.230 63.351 62.100 0.035 0.000 1.140 203 T CB -0.082 68.885 68.868 0.165 0.000 0.864 203 T HN 0.231 nan 8.240 nan 0.000 0.455 204 K N 0.552 120.966 120.400 0.022 0.000 2.025 204 K HA -0.053 4.264 4.320 -0.005 0.000 0.207 204 K C 2.603 179.189 176.600 -0.023 0.000 1.049 204 K CA 1.112 57.401 56.287 0.003 0.000 0.933 204 K CB -0.148 32.348 32.500 -0.007 0.000 0.714 204 K HN 0.159 nan 8.250 nan 0.000 0.438 205 R N 1.080 121.542 120.500 -0.064 0.000 2.091 205 R HA -0.112 4.225 4.340 -0.005 0.000 0.238 205 R C 2.161 178.456 176.300 -0.009 0.000 1.136 205 R CA 1.350 57.367 56.100 -0.137 0.000 0.959 205 R CB -0.236 29.872 30.300 -0.320 0.000 0.856 205 R HN 0.133 nan 8.270 nan 0.000 0.437 206 I N 0.593 121.224 120.570 0.102 0.000 2.202 206 I HA -0.277 3.890 4.170 -0.005 0.000 0.242 206 I C 2.403 178.584 176.117 0.107 0.000 1.091 206 I CA 1.450 62.878 61.300 0.214 0.000 1.368 206 I CB -0.302 37.803 38.000 0.174 0.000 1.058 206 I HN 0.310 nan 8.210 nan 0.000 0.410 207 Q N 0.521 120.346 119.800 0.042 0.000 2.170 207 Q HA -0.193 4.144 4.340 -0.005 0.000 0.203 207 Q C 1.123 177.113 176.000 -0.017 0.000 0.976 207 Q CA 1.564 57.364 55.803 -0.005 0.000 0.858 207 Q CB -0.263 28.464 28.738 -0.017 0.000 0.907 207 Q HN 0.594 nan 8.270 nan 0.000 0.433 208 N N -0.595 118.106 118.700 0.001 0.000 2.230 208 N HA 0.177 4.913 4.740 -0.005 0.000 0.202 208 N C 0.965 176.485 175.510 0.017 0.000 1.119 208 N CA 0.262 53.307 53.050 -0.009 0.000 0.851 208 N CB 0.527 39.001 38.487 -0.022 0.000 0.990 208 N HN 0.150 nan 8.380 nan 0.000 0.497 209 A N 0.572 123.433 122.820 0.069 0.000 1.972 209 A HA -0.044 4.272 4.320 -0.005 0.000 0.219 209 A C 2.301 179.938 177.584 0.087 0.000 1.169 209 A CA 1.770 53.884 52.037 0.129 0.000 0.635 209 A CB -1.011 18.152 19.000 0.271 0.000 0.810 209 A HN 0.380 nan 8.150 nan 0.000 0.446 210 G N -1.099 107.735 108.800 0.056 0.000 2.402 210 G HA2 -0.129 3.828 3.960 -0.005 0.000 0.216 210 G HA3 -0.129 3.828 3.960 -0.005 0.000 0.216 210 G C 1.525 176.439 174.900 0.024 0.000 1.162 210 G CA 1.572 46.698 45.100 0.044 0.000 0.777 210 G HN 0.441 nan 8.290 nan 0.000 0.539 211 T N 0.311 114.870 114.554 0.007 0.000 2.915 211 T HA -0.028 4.319 4.350 -0.005 0.000 0.269 211 T C 2.038 176.741 174.700 0.005 0.000 1.071 211 T CA 1.273 63.373 62.100 0.000 0.000 1.132 211 T CB -0.020 68.841 68.868 -0.012 0.000 0.878 211 T HN 0.561 nan 8.240 nan 0.000 0.479 212 E N 0.830 121.037 120.200 0.013 0.000 2.077 212 E HA -0.130 4.216 4.350 -0.005 0.000 0.193 212 E C 2.030 178.643 176.600 0.021 0.000 0.989 212 E CA 1.081 57.489 56.400 0.013 0.000 0.800 212 E CB -0.027 29.685 29.700 0.020 0.000 0.746 212 E HN 0.311 nan 8.360 nan 0.000 0.452 213 V N 0.448 120.382 119.914 0.032 0.000 2.488 213 V HA -0.174 3.943 4.120 -0.005 0.000 0.246 213 V C 2.429 178.534 176.094 0.018 0.000 1.046 213 V CA 1.077 63.395 62.300 0.029 0.000 1.053 213 V CB -0.051 31.794 31.823 0.036 0.000 0.679 213 V HN 0.181 nan 8.190 nan 0.000 0.458 214 V N -0.012 119.911 119.914 0.015 0.000 2.332 214 V HA -0.218 3.899 4.120 -0.005 0.000 0.248 214 V C 2.661 178.758 176.094 0.005 0.000 1.055 214 V CA 1.878 64.184 62.300 0.009 0.000 1.038 214 V CB -0.573 31.253 31.823 0.006 0.000 0.651 214 V HN 0.548 nan 8.190 nan 0.000 0.450 215 E N 0.317 120.519 120.200 0.004 0.000 2.077 215 E HA -0.160 4.187 4.350 -0.005 0.000 0.193 215 E C 2.347 178.949 176.600 0.002 0.000 0.989 215 E CA 1.515 57.916 56.400 0.001 0.000 0.800 215 E CB -0.497 29.201 29.700 -0.002 0.000 0.746 215 E HN 0.579 nan 8.360 nan 0.000 0.452 216 A N 1.251 124.075 122.820 0.006 0.000 2.015 216 A HA -0.141 4.176 4.320 -0.005 0.000 0.219 216 A C 1.995 179.583 177.584 0.006 0.000 1.163 216 A CA 1.196 53.237 52.037 0.006 0.000 0.646 216 A CB -0.192 18.814 19.000 0.011 0.000 0.806 216 A HN 0.072 nan 8.150 nan 0.000 0.448 217 K N -1.564 118.840 120.400 0.006 0.000 2.305 217 K HA 0.321 4.638 4.320 -0.005 0.000 0.199 217 K C 0.677 177.278 176.600 0.002 0.000 1.047 217 K CA 0.557 56.847 56.287 0.005 0.000 0.976 217 K CB -0.063 32.441 32.500 0.005 0.000 0.765 217 K HN 0.668 nan 8.250 nan 0.000 0.474 218 A N 0.379 123.200 122.820 0.002 0.000 2.914 218 A HA -0.129 4.188 4.320 -0.005 0.000 0.280 218 A C 0.943 178.527 177.584 -0.000 0.000 1.447 218 A CA 0.876 52.914 52.037 0.000 0.000 0.759 218 A CB -2.352 16.648 19.000 0.000 0.000 1.034 218 A HN 0.618 nan 8.150 nan 0.000 0.529 219 G N -2.474 106.326 108.800 0.000 0.000 2.199 219 G HA2 0.043 4.000 3.960 -0.005 0.000 0.254 219 G HA3 0.043 4.000 3.960 -0.005 0.000 0.254 219 G C 1.764 176.664 174.900 -0.001 0.000 0.982 219 G CA 1.144 46.244 45.100 -0.001 0.000 0.632 219 G HN 2.332 nan 8.290 nan 0.000 0.529 220 G N 0.063 108.863 108.800 -0.000 0.000 3.181 220 G HA2 0.601 4.558 3.960 -0.005 0.000 0.219 220 G HA3 0.601 4.558 3.960 -0.005 0.000 0.219 220 G C 1.144 176.044 174.900 -0.001 0.000 1.182 220 G CA 1.471 46.571 45.100 -0.001 0.000 0.791 220 G HN 2.039 nan 8.290 nan 0.000 0.537 221 G N -0.759 108.041 108.800 0.000 0.000 2.422 221 G HA2 0.297 4.254 3.960 -0.005 0.000 0.607 221 G HA3 0.297 4.254 3.960 -0.005 0.000 0.607 221 G C 0.016 174.918 174.900 0.004 0.000 1.270 221 G CA -0.048 45.052 45.100 0.001 0.000 0.992 221 G HN 1.134 nan 8.290 nan 0.000 0.499 222 S N -0.617 115.086 115.700 0.005 0.000 2.721 222 S HA 0.885 5.352 4.470 -0.005 0.000 0.296 222 S C 0.707 175.313 174.600 0.010 0.000 1.093 222 S CA 0.399 58.605 58.200 0.010 0.000 0.959 222 S CB 1.096 64.305 63.200 0.013 0.000 1.301 222 S HN 2.448 nan 8.310 nan 0.000 0.550 223 A N 1.064 123.893 122.820 0.015 0.000 2.491 223 A HA 0.481 4.798 4.320 -0.005 0.000 0.261 223 A C 1.097 178.683 177.584 0.002 0.000 1.101 223 A CA 0.256 52.300 52.037 0.012 0.000 0.772 223 A CB -0.748 18.263 19.000 0.018 0.000 1.043 223 A HN 1.002 nan 8.150 nan 0.000 0.501 224 T N 0.489 115.043 114.554 0.000 0.000 3.098 224 T HA 0.115 4.462 4.350 -0.005 0.000 0.246 224 T C 1.607 176.303 174.700 -0.006 0.000 0.983 224 T CA 0.575 62.672 62.100 -0.005 0.000 1.094 224 T CB -0.524 68.341 68.868 -0.004 0.000 1.035 224 T HN 0.317 nan 8.240 nan 0.000 0.456 225 L N 2.477 123.697 121.223 -0.004 0.000 2.044 225 L HA 0.034 4.371 4.340 -0.005 0.000 0.205 225 L C 3.220 180.086 176.870 -0.008 0.000 1.075 225 L CA 1.583 56.420 54.840 -0.005 0.000 0.747 225 L CB -0.859 41.199 42.059 -0.002 0.000 0.903 225 L HN 0.471 nan 8.230 nan 0.000 0.435 226 S N -0.008 115.686 115.700 -0.009 0.000 2.382 226 S HA -0.260 4.207 4.470 -0.005 0.000 0.228 226 S C 1.972 176.557 174.600 -0.024 0.000 1.027 226 S CA 1.467 59.657 58.200 -0.018 0.000 0.991 226 S CB -0.455 62.734 63.200 -0.018 0.000 0.823 226 S HN 0.325 nan 8.310 nan 0.000 0.469 227 M N 2.849 122.436 119.600 -0.022 0.000 2.200 227 M HA 0.234 4.711 4.480 -0.005 0.000 0.265 227 M C 2.059 178.345 176.300 -0.024 0.000 1.066 227 M CA 1.505 56.785 55.300 -0.033 0.000 1.127 227 M CB -1.268 31.312 32.600 -0.034 0.000 1.379 227 M HN 0.338 nan 8.290 nan 0.000 0.420 228 G N -0.418 108.373 108.800 -0.014 0.000 2.476 228 G HA2 -0.332 3.625 3.960 -0.005 0.000 0.218 228 G HA3 -0.332 3.625 3.960 -0.005 0.000 0.218 228 G C 1.384 176.281 174.900 -0.004 0.000 1.164 228 G CA 1.279 46.375 45.100 -0.006 0.000 0.768 228 G HN 0.548 nan 8.290 nan 0.000 0.560 229 Q N 0.881 120.676 119.800 -0.008 0.000 2.061 229 Q HA 0.067 4.404 4.340 -0.005 0.000 0.204 229 Q C 2.668 178.665 176.000 -0.005 0.000 0.984 229 Q CA 2.233 58.032 55.803 -0.008 0.000 0.846 229 Q CB -0.750 27.980 28.738 -0.014 0.000 0.902 229 Q HN 0.376 nan 8.270 nan 0.000 0.421 230 A N 0.339 123.150 122.820 -0.014 0.000 1.877 230 A HA -0.032 4.285 4.320 -0.005 0.000 0.216 230 A C 2.317 179.913 177.584 0.020 0.000 1.186 230 A CA 2.037 54.065 52.037 -0.014 0.000 0.620 230 A CB -1.277 17.693 19.000 -0.050 0.000 0.822 230 A HN 0.557 nan 8.150 nan 0.000 0.443 231 A N -0.374 122.456 122.820 0.016 0.000 1.969 231 A HA 0.220 4.537 4.320 -0.005 0.000 0.218 231 A C 2.438 180.069 177.584 0.079 0.000 1.169 231 A CA 1.886 53.958 52.037 0.059 0.000 0.635 231 A CB -0.837 18.183 19.000 0.033 0.000 0.810 231 A HN 1.004 nan 8.150 nan 0.000 0.445 232 A N -0.067 122.776 122.820 0.039 0.000 1.898 232 A HA -0.126 4.191 4.320 -0.005 0.000 0.216 232 A C 2.222 179.817 177.584 0.020 0.000 1.181 232 A CA 1.579 53.629 52.037 0.022 0.000 0.620 232 A CB -0.505 18.500 19.000 0.009 0.000 0.819 232 A HN 0.574 nan 8.150 nan 0.000 0.442 233 R N -1.569 118.950 120.500 0.032 0.000 2.080 233 R HA -0.202 4.135 4.340 -0.005 0.000 0.236 233 R C 1.960 178.295 176.300 0.060 0.000 1.137 233 R CA 2.125 58.246 56.100 0.034 0.000 0.943 233 R CB -0.563 29.760 30.300 0.038 0.000 0.846 233 R HN 0.434 nan 8.270 nan 0.000 0.431 234 F N 0.949 120.862 119.950 -0.061 0.000 2.134 234 F HA -0.019 4.501 4.527 -0.011 0.000 0.299 234 F C 2.083 177.822 175.800 -0.102 0.000 1.097 234 F CA 1.878 59.826 58.000 -0.086 0.000 1.264 234 F CB -0.853 38.093 39.000 -0.089 0.000 1.001 234 F HN 0.167 nan 8.300 nan 0.000 0.479 235 G N 0.324 109.067 108.800 -0.096 0.000 2.418 235 G HA2 -0.212 3.745 3.960 -0.005 0.000 0.217 235 G HA3 -0.212 3.745 3.960 -0.005 0.000 0.217 235 G C 1.791 176.571 174.900 -0.201 0.000 1.158 235 G CA 0.939 45.930 45.100 -0.182 0.000 0.771 235 G HN 0.423 nan 8.290 nan 0.000 0.545 236 L N 0.779 121.926 121.223 -0.128 0.000 2.201 236 L HA -0.037 4.300 4.340 -0.005 0.000 0.212 236 L C 3.073 179.856 176.870 -0.144 0.000 1.105 236 L CA 0.756 55.531 54.840 -0.109 0.000 0.775 236 L CB -0.135 41.888 42.059 -0.061 0.000 0.913 236 L HN 0.176 nan 8.230 nan 0.000 0.440 237 S N -0.185 115.393 115.700 -0.203 0.000 2.371 237 S HA -0.061 4.406 4.470 -0.005 0.000 0.224 237 S C 1.953 176.369 174.600 -0.308 0.000 1.029 237 S CA 0.791 58.858 58.200 -0.222 0.000 0.978 237 S CB -0.106 62.966 63.200 -0.213 0.000 0.833 237 S HN 0.275 nan 8.310 nan 0.000 0.466 238 L N 1.132 122.056 121.223 -0.497 0.000 1.989 238 L HA -0.135 4.202 4.340 -0.005 0.000 0.211 238 L C 2.350 179.071 176.870 -0.249 0.000 1.071 238 L CA 1.188 55.746 54.840 -0.469 0.000 0.749 238 L CB -0.626 41.074 42.059 -0.599 0.000 0.890 238 L HN 0.209 nan 8.230 nan 0.000 0.431 239 V N -0.406 119.389 119.914 -0.197 0.000 2.287 239 V HA -0.329 3.788 4.120 -0.005 0.000 0.248 239 V C 2.598 178.637 176.094 -0.093 0.000 1.053 239 V CA 1.858 64.087 62.300 -0.118 0.000 1.027 239 V CB -0.571 31.198 31.823 -0.090 0.000 0.646 239 V HN 0.390 nan 8.190 nan 0.000 0.447 240 R N -0.090 120.352 120.500 -0.097 0.000 2.083 240 R HA -0.170 4.166 4.340 -0.005 0.000 0.237 240 R C 2.365 178.626 176.300 -0.065 0.000 1.137 240 R CA 1.811 57.868 56.100 -0.071 0.000 0.951 240 R CB -0.737 29.523 30.300 -0.068 0.000 0.851 240 R HN 0.554 nan 8.270 nan 0.000 0.434 241 A N 0.351 123.120 122.820 -0.085 0.000 1.902 241 A HA -0.117 4.200 4.320 -0.005 0.000 0.217 241 A C 2.117 179.672 177.584 -0.048 0.000 1.181 241 A CA 1.172 53.171 52.037 -0.063 0.000 0.623 241 A CB -0.535 18.418 19.000 -0.077 0.000 0.818 241 A HN 0.257 nan 8.150 nan 0.000 0.443 242 L N -0.787 120.399 121.223 -0.060 0.000 2.201 242 L HA -0.188 4.149 4.340 -0.005 0.000 0.212 242 L C 2.356 179.209 176.870 -0.029 0.000 1.105 242 L CA 1.070 55.886 54.840 -0.040 0.000 0.775 242 L CB -0.408 41.623 42.059 -0.047 0.000 0.913 242 L HN 0.500 nan 8.230 nan 0.000 0.440 243 Q N -0.335 119.445 119.800 -0.033 0.000 2.415 243 Q HA 0.071 4.408 4.340 -0.005 0.000 0.206 243 Q C 1.303 177.292 176.000 -0.019 0.000 0.946 243 Q CA 0.553 56.342 55.803 -0.024 0.000 0.951 243 Q CB 0.456 29.178 28.738 -0.026 0.000 1.026 243 Q HN 0.605 nan 8.270 nan 0.000 0.510 244 G N 1.571 110.360 108.800 -0.019 0.000 2.176 244 G HA2 -0.289 3.668 3.960 -0.005 0.000 0.232 244 G HA3 -0.289 3.668 3.960 -0.005 0.000 0.232 244 G C -0.075 174.817 174.900 -0.013 0.000 0.986 244 G CA 0.055 45.148 45.100 -0.013 0.000 0.643 244 G HN 0.405 nan 8.290 nan 0.000 0.522 245 E N 0.589 120.778 120.200 -0.018 0.000 2.413 245 E HA 0.323 4.670 4.350 -0.005 0.000 0.263 245 E C 0.179 176.772 176.600 -0.012 0.000 1.015 245 E CA -0.076 56.315 56.400 -0.016 0.000 0.916 245 E CB 0.327 30.014 29.700 -0.022 0.000 0.947 245 E HN 0.227 nan 8.360 nan 0.000 0.440 246 Q N 1.530 121.326 119.800 -0.007 0.000 2.222 246 Q HA 0.294 4.631 4.340 -0.005 0.000 0.252 246 Q C 0.339 176.340 176.000 0.001 0.000 0.926 246 Q CA 0.368 56.170 55.803 -0.001 0.000 0.899 246 Q CB 1.692 30.430 28.738 0.001 0.000 1.250 246 Q HN 0.903 nan 8.270 nan 0.000 0.441 247 G N 1.048 109.852 108.800 0.007 0.000 2.249 247 G HA2 -0.230 3.727 3.960 -0.005 0.000 0.273 247 G HA3 -0.230 3.727 3.960 -0.005 0.000 0.273 247 G C -0.112 174.794 174.900 0.010 0.000 1.036 247 G CA 0.244 45.351 45.100 0.012 0.000 0.824 247 G HN 0.361 nan 8.290 nan 0.000 0.504 248 V N 0.552 120.468 119.914 0.004 0.000 2.389 248 V HA 0.541 4.658 4.120 -0.005 0.000 0.264 248 V C 0.672 176.776 176.094 0.017 0.000 1.049 248 V CA 0.021 62.320 62.300 -0.001 0.000 0.932 248 V CB 1.405 33.211 31.823 -0.028 0.000 1.011 248 V HN 0.972 nan 8.190 nan 0.000 0.475 249 V N 5.121 125.054 119.914 0.032 0.000 2.588 249 V HA 0.770 4.887 4.120 -0.005 0.000 0.304 249 V C -0.730 175.410 176.094 0.077 0.000 1.042 249 V CA -0.204 62.131 62.300 0.059 0.000 0.877 249 V CB 2.064 33.924 31.823 0.061 0.000 0.996 249 V HN 0.839 nan 8.190 nan 0.000 0.425 250 E N 4.070 124.342 120.200 0.119 0.000 2.314 250 E HA 0.420 4.767 4.350 -0.005 0.000 0.272 250 E C -1.299 175.400 176.600 0.166 0.000 0.884 250 E CA -0.419 56.077 56.400 0.160 0.000 0.753 250 E CB 2.065 31.932 29.700 0.279 0.000 1.213 250 E HN 0.894 nan 8.360 nan 0.000 0.432 251 C N 1.910 121.278 119.300 0.113 0.000 2.585 251 C HA 0.747 5.204 4.460 -0.005 0.000 0.406 251 C C 0.490 175.515 174.990 0.059 0.000 1.312 251 C CA -0.066 59.003 59.018 0.084 0.000 1.924 251 C CB -0.820 26.940 27.740 0.034 0.000 2.578 251 C HN 0.658 nan 8.230 nan 0.000 0.580 252 A N 2.612 125.497 122.820 0.108 0.000 2.612 252 A HA 0.606 4.923 4.320 -0.005 0.000 0.293 252 A C -1.519 176.180 177.584 0.192 0.000 1.075 252 A CA -0.515 51.575 52.037 0.088 0.000 0.680 252 A CB 0.569 19.676 19.000 0.177 0.000 1.279 252 A HN 0.753 nan 8.150 nan 0.000 0.411 253 Y N 1.467 121.782 120.300 0.025 0.000 2.436 253 Y HA 0.538 5.085 4.550 -0.005 0.000 0.343 253 Y C -0.498 175.490 175.900 0.147 0.000 1.008 253 Y CA 0.345 58.483 58.100 0.064 0.000 1.241 253 Y CB 0.600 39.074 38.460 0.024 0.000 1.153 253 Y HN 0.563 nan 8.280 nan 0.000 0.521 254 V N 6.442 126.353 119.914 -0.005 0.000 2.969 254 V HA 0.165 4.282 4.120 -0.005 0.000 0.304 254 V C -0.883 175.202 176.094 -0.015 0.000 1.192 254 V CA -1.268 61.040 62.300 0.013 0.000 0.962 254 V CB 2.181 34.003 31.823 -0.001 0.000 1.045 254 V HN 0.739 nan 8.190 nan 0.000 0.428 255 E N 2.347 122.536 120.200 -0.017 0.000 2.366 255 E HA 0.507 4.854 4.350 -0.005 0.000 0.266 255 E C 0.227 176.712 176.600 -0.192 0.000 1.015 255 E CA 0.660 56.851 56.400 -0.349 0.000 0.906 255 E CB 0.967 30.426 29.700 -0.402 0.000 0.979 255 E HN 0.849 nan 8.360 nan 0.000 0.443 256 G N 2.951 111.642 108.800 -0.182 0.000 3.247 256 G HA2 0.020 3.977 3.960 -0.005 0.000 0.199 256 G HA3 0.020 3.977 3.960 -0.005 0.000 0.199 256 G C 0.084 174.917 174.900 -0.111 0.000 1.172 256 G CA 0.158 45.204 45.100 -0.091 0.000 0.844 256 G HN 0.687 nan 8.290 nan 0.000 0.619 257 D N -0.893 119.455 120.400 -0.086 0.000 2.363 257 D HA 0.167 4.804 4.640 -0.005 0.000 0.220 257 D C 1.619 177.839 176.300 -0.134 0.000 0.994 257 D CA 1.125 55.064 54.000 -0.103 0.000 0.890 257 D CB -0.294 40.451 40.800 -0.091 0.000 0.906 257 D HN 1.463 nan 8.370 nan 0.000 0.530 258 G N 1.027 109.737 108.800 -0.151 0.000 2.143 258 G HA2 -0.414 3.543 3.960 -0.005 0.000 0.248 258 G HA3 -0.414 3.543 3.960 -0.005 0.000 0.248 258 G C 0.774 175.541 174.900 -0.222 0.000 0.991 258 G CA 0.611 45.612 45.100 -0.164 0.000 0.689 258 G HN 0.539 nan 8.290 nan 0.000 0.522 259 Q N -1.436 118.173 119.800 -0.319 0.000 2.170 259 Q HA -0.080 4.257 4.340 -0.005 0.000 0.203 259 Q C 1.872 177.433 176.000 -0.731 0.000 0.976 259 Q CA 1.897 57.390 55.803 -0.517 0.000 0.858 259 Q CB -0.052 28.230 28.738 -0.760 0.000 0.907 259 Q HN 0.727 nan 8.270 nan 0.000 0.433 260 Y N -1.178 118.916 120.300 -0.343 0.000 2.569 260 Y HA 0.489 5.036 4.550 -0.005 0.000 0.278 260 Y C 0.749 176.544 175.900 -0.175 0.000 1.130 260 Y CA 0.243 58.128 58.100 -0.359 0.000 1.280 260 Y CB 0.429 38.406 38.460 -0.804 0.000 1.379 260 Y HN 0.145 nan 8.280 nan 0.000 0.508 261 A N -0.799 122.034 122.820 0.021 0.000 2.583 261 A HA 0.479 4.796 4.320 -0.005 0.000 0.289 261 A C 0.779 178.367 177.584 0.006 0.000 1.151 261 A CA -0.647 51.437 52.037 0.079 0.000 0.695 261 A CB 1.047 20.180 19.000 0.222 0.000 1.290 261 A HN 0.018 nan 8.150 nan 0.000 0.419 262 R N -0.729 119.753 120.500 -0.030 0.000 2.080 262 R HA -0.065 4.272 4.340 -0.005 0.000 0.236 262 R C -0.501 175.503 176.300 -0.492 0.000 1.137 262 R CA 1.627 57.576 56.100 -0.251 0.000 0.943 262 R CB -0.391 29.754 30.300 -0.258 0.000 0.846 262 R HN 0.586 nan 8.270 nan 0.000 0.431 263 F N -0.927 118.981 119.950 -0.070 0.000 2.422 263 F HA 0.419 4.944 4.527 -0.004 0.000 0.333 263 F C -0.307 175.424 175.800 -0.115 0.000 1.095 263 F CA -0.696 57.112 58.000 -0.320 0.000 1.038 263 F CB 1.336 39.865 39.000 -0.784 0.000 1.156 263 F HN -0.114 nan 8.300 nan 0.000 0.483 264 F N 1.225 121.075 119.950 -0.165 0.000 2.654 264 F HA 0.361 4.886 4.527 -0.003 0.000 0.314 264 F C -0.796 175.111 175.800 0.178 0.000 1.116 264 F CA -0.770 57.305 58.000 0.126 0.000 1.017 264 F CB 1.536 40.618 39.000 0.137 0.000 1.285 264 F HN 0.318 nan 8.300 nan 0.000 0.448 265 S N 5.012 120.602 115.700 -0.184 0.000 2.499 265 S HA 0.718 5.185 4.470 -0.005 0.000 0.279 265 S C -0.927 173.553 174.600 -0.199 0.000 1.219 265 S CA -0.143 58.009 58.200 -0.079 0.000 1.062 265 S CB 0.580 63.759 63.200 -0.034 0.000 0.978 265 S HN 0.739 nan 8.310 nan 0.000 0.489 266 Q N 2.986 122.812 119.800 0.042 0.000 2.648 266 Q HA 0.584 4.920 4.340 -0.005 0.000 0.300 266 Q C -3.223 172.849 176.000 0.120 0.000 0.954 266 Q CA -2.509 53.364 55.803 0.115 0.000 0.757 266 Q CB 0.803 29.699 28.738 0.263 0.000 1.482 266 Q HN 0.302 nan 8.270 nan 0.000 0.437 267 P HA 0.269 nan 4.420 nan 0.000 0.275 267 P C -1.134 176.243 177.300 0.128 0.000 1.227 267 P CA -0.035 63.133 63.100 0.113 0.000 0.781 267 P CB 0.461 32.218 31.700 0.095 0.000 0.906 268 L N 2.803 124.111 121.223 0.141 0.000 2.410 268 L HA 0.454 4.791 4.340 -0.005 0.000 0.270 268 L C -0.425 176.521 176.870 0.126 0.000 0.983 268 L CA -1.145 53.788 54.840 0.153 0.000 0.822 268 L CB 1.811 44.008 42.059 0.230 0.000 1.285 268 L HN 0.179 nan 8.230 nan 0.000 0.409 269 L N 4.371 125.654 121.223 0.101 0.000 2.315 269 L HA 0.394 4.731 4.340 -0.005 0.000 0.283 269 L C -0.558 176.361 176.870 0.083 0.000 1.089 269 L CA 0.294 55.180 54.840 0.076 0.000 0.833 269 L CB 0.395 42.488 42.059 0.058 0.000 1.170 269 L HN 0.424 nan 8.230 nan 0.000 0.442 270 L N 5.678 126.938 121.223 0.062 0.000 2.312 270 L HA 0.692 5.029 4.340 -0.005 0.000 0.281 270 L C 0.805 177.689 176.870 0.023 0.000 1.070 270 L CA -0.176 54.693 54.840 0.048 0.000 0.805 270 L CB 1.106 43.156 42.059 -0.016 0.000 1.174 270 L HN 0.789 nan 8.230 nan 0.000 0.434 271 G N 1.318 110.137 108.800 0.032 0.000 3.247 271 G HA2 0.312 4.269 3.960 -0.005 0.000 0.226 271 G HA3 0.312 4.269 3.960 -0.005 0.000 0.226 271 G C 0.155 175.060 174.900 0.009 0.000 1.220 271 G CA -0.443 44.666 45.100 0.016 0.000 0.875 271 G HN 0.542 nan 8.290 nan 0.000 0.606 272 K N -0.385 120.020 120.400 0.008 0.000 2.432 272 K HA 0.032 4.349 4.320 -0.005 0.000 0.196 272 K C 0.743 177.352 176.600 0.014 0.000 1.038 272 K CA 0.724 57.014 56.287 0.004 0.000 0.986 272 K CB 0.030 32.531 32.500 0.002 0.000 0.782 272 K HN 0.315 nan 8.250 nan 0.000 0.485 273 N N -0.235 118.480 118.700 0.026 0.000 2.275 273 N HA 0.118 4.855 4.740 -0.005 0.000 0.236 273 N C 0.002 175.552 175.510 0.068 0.000 1.154 273 N CA 0.090 53.160 53.050 0.034 0.000 0.866 273 N CB 1.660 40.159 38.487 0.020 0.000 1.093 273 N HN 0.202 nan 8.380 nan 0.000 0.515 274 G N 0.352 109.213 108.800 0.102 0.000 2.513 274 G HA2 -0.257 3.700 3.960 -0.005 0.000 0.227 274 G HA3 -0.257 3.700 3.960 -0.005 0.000 0.227 274 G C -0.590 174.450 174.900 0.234 0.000 1.176 274 G CA -0.317 44.919 45.100 0.226 0.000 0.967 274 G HN 0.447 nan 8.290 nan 0.000 0.587 275 V N 1.339 121.420 119.914 0.278 0.000 2.470 275 V HA 0.651 4.768 4.120 -0.005 0.000 0.276 275 V C 1.272 177.427 176.094 0.101 0.000 1.040 275 V CA 1.535 63.960 62.300 0.208 0.000 1.008 275 V CB 1.240 33.183 31.823 0.200 0.000 0.990 275 V HN 1.112 nan 8.190 nan 0.000 0.477 276 E N 4.577 124.829 120.200 0.087 0.000 2.030 276 E HA 0.083 4.430 4.350 -0.005 0.000 0.189 276 E C 0.621 177.248 176.600 0.045 0.000 0.974 276 E CA 1.311 57.743 56.400 0.053 0.000 0.807 276 E CB 0.180 29.907 29.700 0.045 0.000 0.771 276 E HN 0.967 nan 8.360 nan 0.000 0.451 277 E N -0.839 119.395 120.200 0.056 0.000 2.331 277 E HA 0.407 4.753 4.350 -0.005 0.000 0.275 277 E C -1.072 175.570 176.600 0.070 0.000 0.895 277 E CA -0.916 55.515 56.400 0.051 0.000 0.753 277 E CB 1.423 31.148 29.700 0.041 0.000 1.216 277 E HN -0.089 nan 8.360 nan 0.000 0.434 278 R N 2.757 123.295 120.500 0.064 0.000 2.248 278 R HA 0.204 4.541 4.340 -0.005 0.000 0.337 278 R C -0.055 176.295 176.300 0.083 0.000 1.085 278 R CA -0.524 55.626 56.100 0.083 0.000 0.934 278 R CB 0.648 30.992 30.300 0.072 0.000 1.034 278 R HN 0.338 nan 8.270 nan 0.000 0.465 279 K N 1.142 121.599 120.400 0.094 0.000 2.219 279 K HA 0.055 4.372 4.320 -0.005 0.000 0.258 279 K C 0.437 177.098 176.600 0.102 0.000 1.008 279 K CA -0.157 56.182 56.287 0.087 0.000 0.928 279 K CB 1.101 33.651 32.500 0.084 0.000 0.983 279 K HN 0.335 nan 8.250 nan 0.000 0.484 280 S N 1.249 117.002 115.700 0.088 0.000 2.562 280 S HA 0.040 4.507 4.470 -0.005 0.000 0.281 280 S C 1.551 176.222 174.600 0.119 0.000 1.333 280 S CA -0.569 57.690 58.200 0.099 0.000 1.052 280 S CB 0.081 63.327 63.200 0.076 0.000 0.884 280 S HN 0.568 nan 8.310 nan 0.000 0.506 281 I N 2.429 123.090 120.570 0.153 0.000 3.176 281 I HA 0.295 4.461 4.170 -0.005 0.000 0.275 281 I C 1.062 177.247 176.117 0.114 0.000 1.298 281 I CA 0.448 61.840 61.300 0.153 0.000 1.445 281 I CB -1.336 36.789 38.000 0.209 0.000 1.075 281 I HN 0.817 nan 8.210 nan 0.000 0.482 282 G N 1.920 110.780 108.800 0.101 0.000 2.542 282 G HA2 -0.254 3.702 3.960 -0.005 0.000 0.235 282 G HA3 -0.254 3.702 3.960 -0.005 0.000 0.235 282 G C 0.019 174.966 174.900 0.078 0.000 1.286 282 G CA 0.060 45.208 45.100 0.080 0.000 0.904 282 G HN 0.736 nan 8.290 nan 0.000 0.577 283 T N -0.484 114.111 114.554 0.068 0.000 2.767 283 T HA 0.678 5.025 4.350 -0.005 0.000 0.288 283 T C 0.401 175.143 174.700 0.069 0.000 0.963 283 T CA -0.688 61.451 62.100 0.065 0.000 1.019 283 T CB 1.273 70.174 68.868 0.055 0.000 0.923 283 T HN 0.761 nan 8.240 nan 0.000 0.468 284 L N 3.329 124.594 121.223 0.070 0.000 2.325 284 L HA 0.471 4.807 4.340 -0.005 0.000 0.279 284 L C 1.303 178.218 176.870 0.076 0.000 1.054 284 L CA -1.041 53.843 54.840 0.073 0.000 0.804 284 L CB 1.644 43.742 42.059 0.064 0.000 1.200 284 L HN 0.980 nan 8.230 nan 0.000 0.436 285 S N 1.582 117.337 115.700 0.093 0.000 2.617 285 S HA 0.217 4.684 4.470 -0.005 0.000 0.255 285 S C 1.114 175.778 174.600 0.108 0.000 1.318 285 S CA 0.053 58.314 58.200 0.102 0.000 0.978 285 S CB 1.196 64.469 63.200 0.121 0.000 0.961 285 S HN 0.702 nan 8.310 nan 0.000 0.582 286 A N 0.374 123.261 122.820 0.112 0.000 1.930 286 A HA 0.083 4.400 4.320 -0.005 0.000 0.217 286 A C 1.858 179.521 177.584 0.130 0.000 1.175 286 A CA 1.209 53.305 52.037 0.099 0.000 0.627 286 A CB -1.111 17.942 19.000 0.089 0.000 0.815 286 A HN 0.899 nan 8.150 nan 0.000 0.443 287 F N 1.018 120.974 119.950 0.011 0.000 2.075 287 F HA -0.180 4.343 4.527 -0.006 0.000 0.297 287 F C 2.229 178.029 175.800 -0.001 0.000 1.113 287 F CA 2.333 60.335 58.000 0.003 0.000 1.218 287 F CB -0.249 38.750 39.000 -0.002 0.000 0.984 287 F HN 0.346 nan 8.300 nan 0.000 0.472 288 E N -0.263 120.064 120.200 0.212 0.000 2.077 288 E HA -0.276 4.071 4.350 -0.005 0.000 0.193 288 E C 2.164 178.756 176.600 -0.014 0.000 0.989 288 E CA 1.569 58.019 56.400 0.085 0.000 0.800 288 E CB -0.293 29.486 29.700 0.132 0.000 0.746 288 E HN 0.604 nan 8.360 nan 0.000 0.452 289 Q N 0.404 120.210 119.800 0.009 0.000 2.096 289 Q HA -0.212 4.125 4.340 -0.005 0.000 0.204 289 Q C 2.035 178.006 176.000 -0.047 0.000 0.982 289 Q CA 1.552 57.351 55.803 -0.007 0.000 0.850 289 Q CB -0.181 28.570 28.738 0.020 0.000 0.901 289 Q HN 0.158 nan 8.270 nan 0.000 0.422 290 N N 0.328 118.979 118.700 -0.082 0.000 2.080 290 N HA -0.132 4.605 4.740 -0.005 0.000 0.189 290 N C 1.627 177.035 175.510 -0.171 0.000 1.036 290 N CA 1.503 54.482 53.050 -0.118 0.000 0.846 290 N CB -0.233 38.167 38.487 -0.146 0.000 1.015 290 N HN 0.227 nan 8.380 nan 0.000 0.423 291 A N 0.519 123.170 122.820 -0.281 0.000 1.917 291 A HA -0.147 4.170 4.320 -0.005 0.000 0.219 291 A C 2.175 179.677 177.584 -0.136 0.000 1.182 291 A CA 1.582 53.458 52.037 -0.268 0.000 0.633 291 A CB -1.083 17.700 19.000 -0.361 0.000 0.819 291 A HN 0.435 nan 8.150 nan 0.000 0.448 292 L N 0.197 121.357 121.223 -0.105 0.000 1.994 292 L HA -0.179 4.158 4.340 -0.005 0.000 0.208 292 L C 2.245 179.083 176.870 -0.054 0.000 1.071 292 L CA 2.590 57.381 54.840 -0.081 0.000 0.745 292 L CB -0.829 41.151 42.059 -0.132 0.000 0.892 292 L HN 0.550 nan 8.230 nan 0.000 0.431 293 E N -0.692 119.482 120.200 -0.044 0.000 2.118 293 E HA -0.179 4.167 4.350 -0.005 0.000 0.195 293 E C 1.983 178.575 176.600 -0.014 0.000 0.992 293 E CA 1.002 57.396 56.400 -0.011 0.000 0.804 293 E CB -0.511 29.183 29.700 -0.009 0.000 0.741 293 E HN 0.700 nan 8.360 nan 0.000 0.458 294 G N 1.535 110.311 108.800 -0.041 0.000 2.534 294 G HA2 -0.179 3.778 3.960 -0.005 0.000 0.217 294 G HA3 -0.179 3.778 3.960 -0.005 0.000 0.217 294 G C 1.599 176.485 174.900 -0.024 0.000 1.128 294 G CA 0.645 45.722 45.100 -0.040 0.000 0.784 294 G HN 0.268 nan 8.290 nan 0.000 0.542 295 M N -1.250 118.342 119.600 -0.013 0.000 2.509 295 M HA 0.405 4.882 4.480 -0.005 0.000 0.250 295 M C 1.663 177.989 176.300 0.043 0.000 1.132 295 M CA 0.487 55.791 55.300 0.007 0.000 1.080 295 M CB 0.057 32.663 32.600 0.010 0.000 1.408 295 M HN -0.061 nan 8.290 nan 0.000 0.484 296 L N 1.597 122.851 121.223 0.051 0.000 2.141 296 L HA -0.065 4.272 4.340 -0.005 0.000 0.209 296 L C 1.543 178.456 176.870 0.071 0.000 1.094 296 L CA 1.754 56.645 54.840 0.085 0.000 0.763 296 L CB -0.970 41.141 42.059 0.087 0.000 0.908 296 L HN 0.325 nan 8.230 nan 0.000 0.437 297 D N -1.769 118.657 120.400 0.043 0.000 2.277 297 D HA -0.076 4.561 4.640 -0.005 0.000 0.208 297 D C 2.038 178.357 176.300 0.032 0.000 0.962 297 D CA 0.983 55.004 54.000 0.034 0.000 0.865 297 D CB 0.174 40.985 40.800 0.018 0.000 0.939 297 D HN 0.251 nan 8.370 nan 0.000 0.510 298 T N 0.869 115.440 114.554 0.029 0.000 2.851 298 T HA 0.014 4.361 4.350 -0.005 0.000 0.262 298 T C 2.068 176.792 174.700 0.039 0.000 1.043 298 T CA 0.056 62.166 62.100 0.018 0.000 1.140 298 T CB -0.110 68.759 68.868 0.002 0.000 0.872 298 T HN 0.099 nan 8.240 nan 0.000 0.446 299 L N 1.571 122.838 121.223 0.073 0.000 1.990 299 L HA -0.212 4.124 4.340 -0.005 0.000 0.213 299 L C 2.562 179.517 176.870 0.142 0.000 1.072 299 L CA 1.931 56.849 54.840 0.130 0.000 0.755 299 L CB -0.388 41.793 42.059 0.203 0.000 0.889 299 L HN 0.423 nan 8.230 nan 0.000 0.432 300 K N -0.946 119.526 120.400 0.121 0.000 2.432 300 K HA -0.129 4.188 4.320 -0.005 0.000 0.196 300 K C 1.822 178.469 176.600 0.078 0.000 1.038 300 K CA 0.636 56.992 56.287 0.114 0.000 0.986 300 K CB -0.061 32.494 32.500 0.092 0.000 0.782 300 K HN 0.306 nan 8.250 nan 0.000 0.485 301 K N 1.210 121.640 120.400 0.049 0.000 2.103 301 K HA -0.084 4.233 4.320 -0.005 0.000 0.204 301 K C 1.307 177.908 176.600 0.002 0.000 1.052 301 K CA 1.420 57.717 56.287 0.016 0.000 0.945 301 K CB -0.015 32.482 32.500 -0.005 0.000 0.722 301 K HN 0.109 nan 8.250 nan 0.000 0.443 302 D N 1.230 121.640 120.400 0.017 0.000 2.116 302 D HA -0.175 4.462 4.640 -0.005 0.000 0.193 302 D C 1.822 178.151 176.300 0.048 0.000 0.998 302 D CA 1.133 55.139 54.000 0.010 0.000 0.836 302 D CB -0.190 40.631 40.800 0.034 0.000 0.951 302 D HN 0.158 nan 8.370 nan 0.000 0.449 303 I N 0.838 121.480 120.570 0.119 0.000 2.133 303 I HA -0.255 3.912 4.170 -0.005 0.000 0.238 303 I C 2.449 178.636 176.117 0.115 0.000 1.074 303 I CA 1.150 62.549 61.300 0.166 0.000 1.342 303 I CB -0.285 37.875 38.000 0.267 0.000 1.053 303 I HN -0.062 nan 8.210 nan 0.000 0.404 304 A N 0.545 123.417 122.820 0.087 0.000 1.978 304 A HA -0.231 4.086 4.320 -0.005 0.000 0.220 304 A C 2.255 179.864 177.584 0.042 0.000 1.170 304 A CA 1.537 53.613 52.037 0.065 0.000 0.636 304 A CB -0.817 18.209 19.000 0.044 0.000 0.810 304 A HN 0.416 nan 8.150 nan 0.000 0.448 305 L N 0.035 121.252 121.223 -0.010 0.000 2.012 305 L HA -0.075 4.262 4.340 -0.005 0.000 0.210 305 L C 2.418 179.318 176.870 0.051 0.000 1.073 305 L CA 2.380 57.169 54.840 -0.086 0.000 0.748 305 L CB -0.987 40.895 42.059 -0.295 0.000 0.891 305 L HN 0.305 nan 8.230 nan 0.000 0.431 306 G N -1.466 107.390 108.800 0.094 0.000 2.433 306 G HA2 -0.289 3.668 3.960 -0.005 0.000 0.216 306 G HA3 -0.289 3.668 3.960 -0.005 0.000 0.216 306 G C 1.413 176.430 174.900 0.195 0.000 1.186 306 G CA 0.832 46.037 45.100 0.175 0.000 0.779 306 G HN 0.574 nan 8.290 nan 0.000 0.543 307 Q N 0.060 119.944 119.800 0.140 0.000 2.124 307 Q HA -0.097 4.240 4.340 -0.005 0.000 0.202 307 Q C 2.433 178.515 176.000 0.137 0.000 0.977 307 Q CA 1.213 57.092 55.803 0.126 0.000 0.850 307 Q CB -0.216 28.585 28.738 0.105 0.000 0.901 307 Q HN 0.646 nan 8.270 nan 0.000 0.429 308 E N 1.201 121.489 120.200 0.147 0.000 2.038 308 E HA -0.240 4.107 4.350 -0.005 0.000 0.195 308 E C 1.802 178.522 176.600 0.201 0.000 1.000 308 E CA 1.205 57.690 56.400 0.141 0.000 0.803 308 E CB -0.339 29.435 29.700 0.122 0.000 0.750 308 E HN 0.390 nan 8.360 nan 0.000 0.448 309 F N 1.401 121.431 119.950 0.133 0.000 2.120 309 F HA -0.216 4.308 4.527 -0.004 0.000 0.300 309 F C 2.299 178.139 175.800 0.066 0.000 1.095 309 F CA 1.811 59.898 58.000 0.146 0.000 1.249 309 F CB -0.224 38.917 39.000 0.236 0.000 0.995 309 F HN -0.091 nan 8.300 nan 0.000 0.480 310 V N 0.170 120.201 119.914 0.195 0.000 2.488 310 V HA -0.244 3.873 4.120 -0.005 0.000 0.246 310 V C 1.502 177.585 176.094 -0.019 0.000 1.046 310 V CA 2.278 64.602 62.300 0.039 0.000 1.053 310 V CB -0.721 31.163 31.823 0.101 0.000 0.679 310 V HN 0.354 nan 8.190 nan 0.000 0.458 311 N N -0.435 118.277 118.700 0.021 0.000 2.353 311 N HA 0.049 4.786 4.740 -0.005 0.000 0.185 311 N C 0.421 175.926 175.510 -0.007 0.000 1.098 311 N CA -0.054 53.000 53.050 0.006 0.000 0.872 311 N CB 0.333 38.835 38.487 0.024 0.000 0.970 311 N HN 0.578 nan 8.380 nan 0.000 0.467 312 K N 0.000 120.391 120.400 -0.016 0.000 2.780 312 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 312 K CA 0.000 56.273 56.287 -0.023 0.000 0.838 312 K CB 0.000 32.503 32.500 0.005 0.000 1.064 312 K HN 0.000 nan 8.250 nan 0.000 0.543