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 2q2a_1_B DATA FIRST_RESID 11 DATA SEQUENCE SSGGDGGATK KKVVVGTDAA FAPFEYMQKG KIVGFDVDLL DAVMKAAGLD DATA SEQUENCE YELKNIGWDP LFASLQSKEV DMGISGITIT DERKQSYDFS DPYFEATQVI DATA SEQUENCE LVKQGSPVKN ALDLKGKTIG VQNATTGQEA AEKLFGKGPH IKKFETTVVA DATA SEQUENCE IMELLNGGVD AVITDNAVAN EYVKNNPNKK LQVIEDPKNF ASEYYGMIFP DATA SEQUENCE KNSELKAKVD EALKNVINSG KYTEIYKKWF GKEPKLDRLK Q VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 11 S HA 0.000 nan 4.470 nan 0.000 0.327 11 S C 0.000 174.599 174.600 -0.002 0.000 1.055 11 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 11 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 12 S N 0.898 116.597 115.700 -0.002 0.000 2.573 12 S HA 0.438 4.909 4.470 0.002 0.000 0.297 12 S C 1.486 176.085 174.600 -0.002 0.000 1.280 12 S CA 0.937 59.136 58.200 -0.002 0.000 1.061 12 S CB -0.205 62.994 63.200 -0.002 0.000 0.812 12 S HN 2.252 nan 8.310 nan 0.000 0.500 13 G N 1.724 110.523 108.800 -0.002 0.000 2.225 13 G HA2 -0.140 3.822 3.960 0.002 0.000 0.254 13 G HA3 -0.140 3.822 3.960 0.002 0.000 0.254 13 G C 0.291 175.190 174.900 -0.001 0.000 0.988 13 G CA 0.115 45.214 45.100 -0.002 0.000 0.625 13 G HN 1.193 nan 8.290 nan 0.000 0.527 14 G N -0.550 108.249 108.800 -0.001 0.000 3.105 14 G HA2 0.596 4.557 3.960 0.002 0.000 0.277 14 G HA3 0.596 4.557 3.960 0.002 0.000 0.277 14 G C -0.035 174.865 174.900 -0.001 0.000 1.375 14 G CA 0.659 45.758 45.100 -0.001 0.000 0.962 14 G HN 0.541 nan 8.290 nan 0.000 0.541 15 D N -1.815 118.584 120.400 -0.001 0.000 2.388 15 D HA 0.235 4.877 4.640 0.002 0.000 0.221 15 D C 1.507 177.806 176.300 -0.001 0.000 1.133 15 D CA 0.428 54.427 54.000 -0.001 0.000 0.831 15 D CB -0.190 40.609 40.800 -0.002 0.000 0.962 15 D HN 1.257 nan 8.370 nan 0.000 0.502 16 G N 0.223 109.022 108.800 -0.001 0.000 2.212 16 G HA2 -0.166 3.795 3.960 0.002 0.000 0.267 16 G HA3 -0.166 3.795 3.960 0.002 0.000 0.267 16 G C 1.143 176.043 174.900 -0.001 0.000 1.002 16 G CA 0.507 45.606 45.100 -0.001 0.000 0.729 16 G HN 1.456 nan 8.290 nan 0.000 0.517 17 G N -1.973 106.827 108.800 -0.001 0.000 2.142 17 G HA2 0.153 4.114 3.960 0.002 0.000 0.225 17 G HA3 0.153 4.114 3.960 0.002 0.000 0.225 17 G C 1.301 176.201 174.900 -0.000 0.000 1.015 17 G CA 1.067 46.167 45.100 -0.000 0.000 0.716 17 G HN 1.964 nan 8.290 nan 0.000 0.508 18 A N -1.047 121.773 122.820 -0.001 0.000 1.969 18 A HA 0.430 4.752 4.320 0.002 0.000 0.218 18 A C 1.379 178.963 177.584 -0.001 0.000 1.169 18 A CA 2.275 54.311 52.037 -0.001 0.000 0.635 18 A CB 0.102 19.101 19.000 -0.002 0.000 0.810 18 A HN 1.100 nan 8.150 nan 0.000 0.445 19 T N -0.497 114.056 114.554 -0.001 0.000 2.921 19 T HA 0.420 4.771 4.350 0.002 0.000 0.297 19 T C -0.751 173.949 174.700 0.000 0.000 1.013 19 T CA -0.716 61.383 62.100 -0.001 0.000 0.990 19 T CB 1.873 70.739 68.868 -0.003 0.000 1.023 19 T HN 0.235 nan 8.240 nan 0.000 0.447 20 K N 3.698 124.099 120.400 0.002 0.000 2.412 20 K HA 0.152 4.474 4.320 0.002 0.000 0.284 20 K C 0.534 177.137 176.600 0.005 0.000 1.046 20 K CA -0.407 55.883 56.287 0.005 0.000 0.999 20 K CB 0.286 32.790 32.500 0.007 0.000 0.941 20 K HN 0.581 nan 8.250 nan 0.000 0.474 21 K N 3.150 123.554 120.400 0.007 0.000 2.319 21 K HA 0.107 4.428 4.320 0.002 0.000 0.265 21 K C -0.598 176.011 176.600 0.015 0.000 1.000 21 K CA -0.218 56.074 56.287 0.008 0.000 0.943 21 K CB 0.732 33.236 32.500 0.008 0.000 0.950 21 K HN 0.338 nan 8.250 nan 0.000 0.485 22 K N 1.270 121.678 120.400 0.014 0.000 2.118 22 K HA 0.167 4.489 4.320 0.002 0.000 0.264 22 K C -0.391 176.239 176.600 0.049 0.000 1.000 22 K CA -0.876 55.429 56.287 0.029 0.000 0.929 22 K CB 1.455 33.958 32.500 0.006 0.000 1.021 22 K HN 0.315 nan 8.250 nan 0.000 0.463 23 V N 2.652 122.618 119.914 0.088 0.000 2.585 23 V HA -0.016 4.106 4.120 0.002 0.000 0.296 23 V C 0.094 176.248 176.094 0.101 0.000 1.035 23 V CA -0.265 62.093 62.300 0.097 0.000 1.084 23 V CB 0.960 32.855 31.823 0.121 0.000 0.953 23 V HN 0.407 nan 8.190 nan 0.000 0.483 24 V N 6.754 126.704 119.914 0.059 0.000 2.368 24 V HA 0.266 4.388 4.120 0.002 0.000 0.266 24 V C 0.052 176.161 176.094 0.024 0.000 1.045 24 V CA -0.245 62.078 62.300 0.039 0.000 0.899 24 V CB 1.327 33.157 31.823 0.011 0.000 1.006 24 V HN 0.623 nan 8.190 nan 0.000 0.470 25 V N 4.489 124.429 119.914 0.043 0.000 2.459 25 V HA 0.775 4.896 4.120 0.002 0.000 0.295 25 V C 0.721 176.794 176.094 -0.035 0.000 1.029 25 V CA -0.336 61.958 62.300 -0.010 0.000 0.874 25 V CB 1.667 33.500 31.823 0.016 0.000 0.985 25 V HN 0.869 nan 8.190 nan 0.000 0.438 26 G N 1.787 110.526 108.800 -0.102 0.000 2.417 26 G HA2 0.688 4.650 3.960 0.002 0.000 0.334 26 G HA3 0.688 4.650 3.960 0.002 0.000 0.334 26 G C -0.704 174.127 174.900 -0.115 0.000 1.150 26 G CA -0.425 44.612 45.100 -0.105 0.000 0.923 26 G HN 0.727 nan 8.290 nan 0.000 0.485 27 T N -1.017 113.500 114.554 -0.061 0.000 2.821 27 T HA 0.423 4.774 4.350 0.002 0.000 0.306 27 T C -1.931 172.796 174.700 0.045 0.000 1.313 27 T CA -0.531 61.559 62.100 -0.017 0.000 1.012 27 T CB 2.080 70.952 68.868 0.007 0.000 1.298 27 T HN 0.499 nan 8.240 nan 0.000 0.502 28 D N 1.763 122.232 120.400 0.114 0.000 2.477 28 D HA 0.557 5.198 4.640 0.002 0.000 0.239 28 D C 0.056 176.441 176.300 0.141 0.000 1.102 28 D CA -0.471 53.622 54.000 0.156 0.000 0.901 28 D CB 0.565 41.529 40.800 0.274 0.000 1.026 28 D HN 0.655 nan 8.370 nan 0.000 0.515 29 A N 3.258 126.153 122.820 0.125 0.000 3.077 29 A HA 0.537 4.859 4.320 0.002 0.000 0.255 29 A C 0.581 178.273 177.584 0.181 0.000 1.728 29 A CA -0.080 52.045 52.037 0.148 0.000 1.383 29 A CB -0.419 18.637 19.000 0.094 0.000 1.097 29 A HN 0.578 nan 8.150 nan 0.000 0.634 30 A N 0.022 122.967 122.820 0.210 0.000 3.234 30 A HA 0.583 4.904 4.320 0.002 0.000 0.247 30 A C -0.627 177.126 177.584 0.281 0.000 0.938 30 A CA -0.167 51.988 52.037 0.197 0.000 1.039 30 A CB -0.026 19.053 19.000 0.130 0.000 1.197 30 A HN 0.824 nan 8.150 nan 0.000 0.498 31 F N 0.527 120.530 119.950 0.087 0.000 2.632 31 F HA 0.507 5.035 4.527 0.002 0.000 0.378 31 F C 0.349 176.228 175.800 0.132 0.000 1.478 31 F CA -0.439 57.608 58.000 0.078 0.000 1.089 31 F CB 0.047 39.079 39.000 0.053 0.000 1.917 31 F HN 0.412 nan 8.300 nan 0.000 0.538 32 A N 2.678 125.468 122.820 -0.050 0.000 2.498 32 A HA 0.411 4.733 4.320 0.002 0.000 0.239 32 A C -1.667 175.699 177.584 -0.364 0.000 1.068 32 A CA -0.632 51.243 52.037 -0.270 0.000 0.766 32 A CB -0.139 18.419 19.000 -0.735 0.000 1.003 32 A HN 0.364 nan 8.150 nan 0.000 0.497 33 P HA 0.083 nan 4.420 nan 0.000 0.257 33 P C 0.576 177.540 177.300 -0.559 0.000 1.281 33 P CA 0.365 63.180 63.100 -0.475 0.000 0.826 33 P CB 0.064 31.412 31.700 -0.586 0.000 1.237 34 F N 1.701 121.623 119.950 -0.047 0.000 2.128 34 F HA 0.016 4.544 4.527 0.002 0.000 0.295 34 F C 1.414 177.221 175.800 0.013 0.000 1.100 34 F CA 0.976 58.992 58.000 0.026 0.000 1.260 34 F CB -0.307 38.817 39.000 0.206 0.000 1.009 34 F HN -0.033 nan 8.300 nan 0.000 0.476 35 E N -0.300 120.085 120.200 0.308 0.000 2.321 35 E HA 0.396 4.748 4.350 0.002 0.000 0.281 35 E C -1.590 175.196 176.600 0.310 0.000 0.910 35 E CA -0.826 55.683 56.400 0.181 0.000 0.770 35 E CB 1.504 31.294 29.700 0.150 0.000 1.225 35 E HN 0.339 nan 8.360 nan 0.000 0.417 36 Y N -0.989 119.332 120.300 0.035 0.000 2.750 36 Y HA 0.637 5.189 4.550 0.003 0.000 0.335 36 Y C -1.332 174.596 175.900 0.047 0.000 1.252 36 Y CA -1.534 56.596 58.100 0.050 0.000 1.064 36 Y CB 1.010 39.494 38.460 0.041 0.000 1.321 36 Y HN 0.290 nan 8.280 nan 0.000 0.451 37 M N 2.646 122.343 119.600 0.161 0.000 2.264 37 M HA 0.409 4.890 4.480 0.002 0.000 0.352 37 M C -1.028 175.321 176.300 0.082 0.000 1.173 37 M CA -0.251 55.082 55.300 0.056 0.000 1.075 37 M CB 1.162 33.810 32.600 0.079 0.000 1.621 37 M HN 0.852 nan 8.290 nan 0.000 0.457 38 Q N 2.727 122.528 119.800 0.001 0.000 2.309 38 Q HA 0.252 4.594 4.340 0.002 0.000 0.254 38 Q C -0.763 175.245 176.000 0.013 0.000 0.938 38 Q CA -0.421 55.402 55.803 0.033 0.000 0.789 38 Q CB 1.018 29.760 28.738 0.006 0.000 1.313 38 Q HN 0.547 nan 8.270 nan 0.000 0.438 39 K N 2.451 122.867 120.400 0.027 0.000 3.077 39 K HA -0.242 4.079 4.320 0.002 0.000 0.264 39 K C 0.520 177.125 176.600 0.007 0.000 1.008 39 K CA 1.237 57.533 56.287 0.015 0.000 0.740 39 K CB -2.020 30.486 32.500 0.009 0.000 1.273 39 K HN 1.233 nan 8.250 nan 0.000 0.477 40 G N -0.947 107.859 108.800 0.011 0.000 2.162 40 G HA2 -0.325 3.637 3.960 0.002 0.000 0.260 40 G HA3 -0.325 3.637 3.960 0.002 0.000 0.260 40 G C -0.087 174.810 174.900 -0.004 0.000 0.976 40 G CA 0.802 45.906 45.100 0.006 0.000 0.655 40 G HN 0.248 nan 8.290 nan 0.000 0.533 41 K N 0.086 120.477 120.400 -0.014 0.000 2.203 41 K HA 0.631 4.952 4.320 0.002 0.000 0.251 41 K C 0.543 177.111 176.600 -0.052 0.000 0.944 41 K CA -1.047 55.223 56.287 -0.028 0.000 0.829 41 K CB 1.675 34.157 32.500 -0.030 0.000 1.125 41 K HN 0.245 nan 8.250 nan 0.000 0.430 42 I N 2.642 123.182 120.570 -0.050 0.000 2.452 42 I HA 0.108 4.279 4.170 0.002 0.000 0.287 42 I C 0.586 176.628 176.117 -0.125 0.000 1.079 42 I CA -0.633 60.622 61.300 -0.076 0.000 1.387 42 I CB 0.519 38.501 38.000 -0.031 0.000 1.404 42 I HN 0.226 nan 8.210 nan 0.000 0.522 43 V N 2.878 122.631 119.914 -0.269 0.000 3.141 43 V HA 1.120 5.242 4.120 0.002 0.000 0.312 43 V C -0.009 175.804 176.094 -0.468 0.000 1.157 43 V CA -0.282 61.837 62.300 -0.302 0.000 1.041 43 V CB 1.512 33.148 31.823 -0.311 0.000 1.071 43 V HN 1.072 nan 8.190 nan 0.000 0.441 44 G N 0.322 108.869 108.800 -0.421 0.000 2.361 44 G HA2 0.105 4.066 3.960 0.002 0.000 0.331 44 G HA3 0.105 4.066 3.960 0.002 0.000 0.331 44 G C -0.564 173.616 174.900 -1.200 0.000 1.324 44 G CA -0.017 44.458 45.100 -1.041 0.000 0.984 44 G HN 1.595 nan 8.290 nan 0.000 0.586 45 F N 0.566 119.505 119.950 -1.684 0.000 2.102 45 F HA 0.006 4.535 4.527 0.002 0.000 0.298 45 F C 2.179 177.785 175.800 -0.323 0.000 1.105 45 F CA 2.672 60.003 58.000 -1.114 0.000 1.239 45 F CB 0.064 38.637 39.000 -0.710 0.000 0.991 45 F HN 0.389 nan 8.300 nan 0.000 0.474 46 D N 0.022 120.399 120.400 -0.038 0.000 2.178 46 D HA -0.143 4.498 4.640 0.002 0.000 0.201 46 D C 2.498 178.684 176.300 -0.190 0.000 0.980 46 D CA 1.401 55.377 54.000 -0.041 0.000 0.842 46 D CB -0.369 40.519 40.800 0.147 0.000 0.948 46 D HN 0.255 nan 8.370 nan 0.000 0.472 47 V N 1.136 120.945 119.914 -0.175 0.000 2.358 47 V HA -0.194 3.928 4.120 0.002 0.000 0.246 47 V C 1.830 177.862 176.094 -0.104 0.000 1.047 47 V CA 1.602 63.837 62.300 -0.109 0.000 1.035 47 V CB -0.342 31.430 31.823 -0.085 0.000 0.658 47 V HN 0.049 nan 8.190 nan 0.000 0.452 48 D N -0.135 120.184 120.400 -0.135 0.000 2.117 48 D HA -0.127 4.515 4.640 0.002 0.000 0.198 48 D C 1.906 178.103 176.300 -0.172 0.000 0.982 48 D CA 1.023 54.980 54.000 -0.072 0.000 0.828 48 D CB -0.263 40.578 40.800 0.069 0.000 0.967 48 D HN 0.324 nan 8.370 nan 0.000 0.464 49 L N 0.415 121.419 121.223 -0.366 0.000 2.027 49 L HA -0.053 4.289 4.340 0.002 0.000 0.206 49 L C 2.087 178.810 176.870 -0.244 0.000 1.074 49 L CA 1.214 55.836 54.840 -0.363 0.000 0.745 49 L CB -0.707 41.003 42.059 -0.583 0.000 0.898 49 L HN 0.011 nan 8.230 nan 0.000 0.433 50 L N -0.285 120.779 121.223 -0.265 0.000 2.042 50 L HA -0.246 4.095 4.340 0.002 0.000 0.210 50 L C 2.109 178.801 176.870 -0.298 0.000 1.076 50 L CA 2.302 56.966 54.840 -0.293 0.000 0.749 50 L CB -0.824 41.051 42.059 -0.306 0.000 0.893 50 L HN 0.461 nan 8.230 nan 0.000 0.432 51 D N -0.864 119.451 120.400 -0.142 0.000 2.117 51 D HA -0.174 4.468 4.640 0.002 0.000 0.197 51 D C 2.130 178.427 176.300 -0.004 0.000 0.987 51 D CA 1.376 55.381 54.000 0.008 0.000 0.829 51 D CB -0.026 40.846 40.800 0.120 0.000 0.961 51 D HN 0.470 nan 8.370 nan 0.000 0.460 52 A N -0.281 122.523 122.820 -0.027 0.000 1.898 52 A HA -0.092 4.230 4.320 0.002 0.000 0.216 52 A C 2.472 180.049 177.584 -0.011 0.000 1.181 52 A CA 1.443 53.479 52.037 -0.000 0.000 0.620 52 A CB -0.797 18.210 19.000 0.012 0.000 0.819 52 A HN 0.204 nan 8.150 nan 0.000 0.442 53 V N 0.062 119.944 119.914 -0.053 0.000 2.261 53 V HA -0.284 3.837 4.120 0.002 0.000 0.246 53 V C 2.703 178.762 176.094 -0.058 0.000 1.047 53 V CA 2.077 64.350 62.300 -0.045 0.000 1.015 53 V CB -0.664 31.116 31.823 -0.072 0.000 0.642 53 V HN 0.497 nan 8.190 nan 0.000 0.446 54 M N -0.351 119.165 119.600 -0.140 0.000 2.159 54 M HA -0.167 4.315 4.480 0.002 0.000 0.263 54 M C 2.099 178.405 176.300 0.010 0.000 1.063 54 M CA 1.657 56.887 55.300 -0.118 0.000 1.110 54 M CB -1.260 31.120 32.600 -0.366 0.000 1.374 54 M HN 0.318 nan 8.290 nan 0.000 0.411 55 K N 0.084 120.505 120.400 0.036 0.000 2.057 55 K HA -0.038 4.283 4.320 0.002 0.000 0.207 55 K C 2.088 178.712 176.600 0.041 0.000 1.049 55 K CA 1.448 57.773 56.287 0.062 0.000 0.931 55 K CB -0.256 32.285 32.500 0.068 0.000 0.714 55 K HN 0.306 nan 8.250 nan 0.000 0.440 56 A N 1.171 124.009 122.820 0.030 0.000 2.019 56 A HA -0.074 4.248 4.320 0.002 0.000 0.219 56 A C 2.196 179.795 177.584 0.024 0.000 1.164 56 A CA 1.730 53.785 52.037 0.029 0.000 0.644 56 A CB -0.458 18.561 19.000 0.031 0.000 0.805 56 A HN 0.336 nan 8.150 nan 0.000 0.449 57 A N -1.611 121.220 122.820 0.019 0.000 2.169 57 A HA 0.400 4.722 4.320 0.002 0.000 0.212 57 A C 1.796 179.393 177.584 0.023 0.000 1.153 57 A CA 1.168 53.215 52.037 0.017 0.000 0.756 57 A CB -0.932 18.074 19.000 0.010 0.000 0.813 57 A HN 1.866 nan 8.150 nan 0.000 0.471 58 G N -0.835 107.984 108.800 0.033 0.000 2.221 58 G HA2 -0.212 3.750 3.960 0.002 0.000 0.265 58 G HA3 -0.212 3.750 3.960 0.002 0.000 0.265 58 G C -0.129 174.799 174.900 0.047 0.000 1.041 58 G CA 0.477 45.600 45.100 0.038 0.000 0.807 58 G HN 0.498 nan 8.290 nan 0.000 0.502 59 L N 0.557 121.819 121.223 0.065 0.000 2.298 59 L HA 0.404 4.745 4.340 0.002 0.000 0.284 59 L C 0.087 177.053 176.870 0.160 0.000 1.013 59 L CA -1.016 53.876 54.840 0.086 0.000 0.824 59 L CB 1.393 43.493 42.059 0.067 0.000 1.221 59 L HN 0.053 nan 8.230 nan 0.000 0.418 60 D N 2.784 123.261 120.400 0.127 0.000 2.389 60 D HA 0.244 4.886 4.640 0.002 0.000 0.247 60 D C -0.982 175.429 176.300 0.186 0.000 1.128 60 D CA 0.519 54.595 54.000 0.125 0.000 0.884 60 D CB 1.127 41.952 40.800 0.041 0.000 1.194 60 D HN 0.389 nan 8.370 nan 0.000 0.441 61 Y N -0.804 119.494 120.300 -0.004 0.000 2.655 61 Y HA 0.488 5.039 4.550 0.002 0.000 0.336 61 Y C -1.227 174.665 175.900 -0.013 0.000 1.154 61 Y CA -1.126 56.969 58.100 -0.007 0.000 1.055 61 Y CB 1.097 39.553 38.460 -0.007 0.000 1.295 61 Y HN 0.278 nan 8.280 nan 0.000 0.465 62 E N 2.134 122.323 120.200 -0.018 0.000 2.293 62 E HA 0.540 4.891 4.350 0.002 0.000 0.270 62 E C -2.241 174.416 176.600 0.096 0.000 0.879 62 E CA -1.126 55.209 56.400 -0.109 0.000 0.756 62 E CB 2.903 32.558 29.700 -0.075 0.000 1.208 62 E HN 0.739 nan 8.360 nan 0.000 0.428 63 L N 2.555 123.817 121.223 0.066 0.000 2.287 63 L HA 0.408 4.749 4.340 0.002 0.000 0.287 63 L C -1.117 175.772 176.870 0.031 0.000 1.022 63 L CA -0.474 54.429 54.840 0.106 0.000 0.814 63 L CB 0.959 43.111 42.059 0.156 0.000 1.217 63 L HN 0.431 nan 8.230 nan 0.000 0.420 64 K N 3.618 124.028 120.400 0.017 0.000 2.235 64 K HA 0.288 4.610 4.320 0.002 0.000 0.266 64 K C -0.589 176.013 176.600 0.004 0.000 0.980 64 K CA -0.596 55.692 56.287 0.002 0.000 0.849 64 K CB 1.352 33.848 32.500 -0.007 0.000 1.098 64 K HN 0.496 nan 8.250 nan 0.000 0.445 65 N N 3.811 122.518 118.700 0.012 0.000 2.739 65 N HA 0.038 4.780 4.740 0.002 0.000 0.266 65 N C 0.278 175.803 175.510 0.026 0.000 1.168 65 N CA -0.005 53.060 53.050 0.025 0.000 1.055 65 N CB -0.163 38.343 38.487 0.033 0.000 1.393 65 N HN 0.680 nan 8.380 nan 0.000 0.514 66 I N 0.941 121.522 120.570 0.017 0.000 3.783 66 I HA 0.290 4.461 4.170 0.002 0.000 0.310 66 I C 0.707 176.846 176.117 0.037 0.000 1.274 66 I CA 0.463 61.771 61.300 0.013 0.000 1.294 66 I CB -0.309 37.680 38.000 -0.018 0.000 1.051 66 I HN 0.596 nan 8.210 nan 0.000 0.435 67 G N -0.015 108.826 108.800 0.069 0.000 2.662 67 G HA2 -0.290 3.671 3.960 0.002 0.000 0.686 67 G HA3 -0.290 3.671 3.960 0.002 0.000 0.686 67 G C -0.144 174.862 174.900 0.176 0.000 1.271 67 G CA -0.046 45.131 45.100 0.127 0.000 0.816 67 G HN 0.363 nan 8.290 nan 0.000 0.608 68 W N 0.091 121.409 121.300 0.029 0.000 2.418 68 W HA -0.051 4.611 4.660 0.003 0.000 0.319 68 W C 1.892 178.514 176.519 0.171 0.000 1.183 68 W CA 2.199 59.587 57.345 0.072 0.000 1.327 68 W CB -0.073 29.410 29.460 0.038 0.000 1.163 68 W HN 0.681 nan 8.180 nan 0.000 0.479 69 D N 0.171 120.664 120.400 0.155 0.000 2.117 69 D HA -0.156 4.486 4.640 0.002 0.000 0.197 69 D C -0.590 175.725 176.300 0.025 0.000 0.987 69 D CA 1.582 55.602 54.000 0.034 0.000 0.829 69 D CB -1.777 39.075 40.800 0.087 0.000 0.961 69 D HN 0.184 nan 8.370 nan 0.000 0.460 70 P HA -0.100 nan 4.420 nan 0.000 0.218 70 P C 1.728 178.992 177.300 -0.060 0.000 1.149 70 P CA 0.505 63.606 63.100 0.001 0.000 0.817 70 P CB -0.011 31.698 31.700 0.014 0.000 0.785 71 L N -1.236 119.912 121.223 -0.125 0.000 2.012 71 L HA -0.142 4.200 4.340 0.002 0.000 0.210 71 L C 2.077 178.693 176.870 -0.424 0.000 1.073 71 L CA 1.965 56.622 54.840 -0.305 0.000 0.748 71 L CB -1.500 40.298 42.059 -0.435 0.000 0.891 71 L HN -0.139 nan 8.230 nan 0.000 0.431 72 F N -0.175 119.549 119.950 -0.377 0.000 2.186 72 F HA -0.084 4.445 4.527 0.002 0.000 0.299 72 F C 2.497 178.252 175.800 -0.075 0.000 1.090 72 F CA 1.225 59.033 58.000 -0.320 0.000 1.307 72 F CB -0.981 37.791 39.000 -0.379 0.000 1.019 72 F HN 0.211 nan 8.300 nan 0.000 0.489 73 A N -0.725 122.141 122.820 0.078 0.000 1.902 73 A HA -0.165 4.156 4.320 0.002 0.000 0.217 73 A C 2.348 179.949 177.584 0.028 0.000 1.181 73 A CA 2.095 54.168 52.037 0.060 0.000 0.623 73 A CB -1.022 17.997 19.000 0.032 0.000 0.818 73 A HN 0.293 nan 8.150 nan 0.000 0.443 74 S N -0.428 115.259 115.700 -0.023 0.000 2.428 74 S HA 0.031 4.502 4.470 0.002 0.000 0.230 74 S C 1.737 176.316 174.600 -0.036 0.000 1.014 74 S CA 0.963 59.142 58.200 -0.036 0.000 0.957 74 S CB -0.330 62.832 63.200 -0.063 0.000 0.784 74 S HN 0.487 nan 8.310 nan 0.000 0.499 75 L N 1.078 122.267 121.223 -0.058 0.000 2.056 75 L HA -0.121 4.221 4.340 0.002 0.000 0.207 75 L C 2.721 179.670 176.870 0.131 0.000 1.078 75 L CA 1.169 56.007 54.840 -0.003 0.000 0.749 75 L CB -0.441 41.539 42.059 -0.132 0.000 0.901 75 L HN 0.267 nan 8.230 nan 0.000 0.433 76 Q N 0.404 120.313 119.800 0.182 0.000 2.084 76 Q HA -0.212 4.129 4.340 0.002 0.000 0.202 76 Q C 2.293 178.307 176.000 0.025 0.000 0.978 76 Q CA 2.336 58.188 55.803 0.081 0.000 0.844 76 Q CB -0.242 28.534 28.738 0.065 0.000 0.898 76 Q HN 0.511 nan 8.270 nan 0.000 0.426 77 S N -0.561 115.153 115.700 0.023 0.000 2.474 77 S HA -0.079 4.393 4.470 0.002 0.000 0.235 77 S C 0.563 175.166 174.600 0.005 0.000 0.997 77 S CA 0.838 59.043 58.200 0.007 0.000 0.949 77 S CB -0.200 63.003 63.200 0.004 0.000 0.766 77 S HN 0.509 nan 8.310 nan 0.000 0.517 78 K N -0.218 120.188 120.400 0.010 0.000 3.500 78 K HA -0.268 4.053 4.320 0.002 0.000 0.313 78 K C 0.845 177.446 176.600 0.000 0.000 1.338 78 K CA 1.121 57.414 56.287 0.009 0.000 0.963 78 K CB -1.841 30.666 32.500 0.010 0.000 1.267 78 K HN 0.694 nan 8.250 nan 0.000 0.448 79 E N 1.276 121.472 120.200 -0.006 0.000 2.153 79 E HA -0.091 4.261 4.350 0.002 0.000 0.194 79 E C 0.082 176.672 176.600 -0.017 0.000 0.988 79 E CA 0.972 57.366 56.400 -0.010 0.000 0.811 79 E CB 0.367 30.060 29.700 -0.011 0.000 0.746 79 E HN 0.192 nan 8.360 nan 0.000 0.466 80 V N 1.697 121.592 119.914 -0.031 0.000 2.435 80 V HA 0.055 4.177 4.120 0.002 0.000 0.290 80 V C 0.128 176.199 176.094 -0.038 0.000 1.030 80 V CA -0.477 61.795 62.300 -0.048 0.000 0.881 80 V CB 1.753 33.519 31.823 -0.094 0.000 0.983 80 V HN 0.144 nan 8.190 nan 0.000 0.445 81 D N 3.232 123.622 120.400 -0.016 0.000 2.271 81 D HA 0.144 4.785 4.640 0.002 0.000 0.206 81 D C 0.339 176.663 176.300 0.039 0.000 0.967 81 D CA 0.944 54.961 54.000 0.028 0.000 0.867 81 D CB 0.810 41.642 40.800 0.052 0.000 0.960 81 D HN 0.445 nan 8.370 nan 0.000 0.509 82 M N -0.295 119.262 119.600 -0.071 0.000 2.534 82 M HA 0.469 4.950 4.480 0.002 0.000 0.280 82 M C -1.847 174.263 176.300 -0.317 0.000 1.217 82 M CA -0.495 54.673 55.300 -0.220 0.000 0.893 82 M CB 2.714 35.256 32.600 -0.097 0.000 1.730 82 M HN -0.077 nan 8.290 nan 0.000 0.483 83 G N 2.994 111.506 108.800 -0.481 0.000 2.591 83 G HA2 0.756 4.718 3.960 0.002 0.000 0.306 83 G HA3 0.756 4.718 3.960 0.002 0.000 0.306 83 G C -2.237 172.455 174.900 -0.347 0.000 1.334 83 G CA -0.582 44.271 45.100 -0.411 0.000 0.981 83 G HN 0.826 nan 8.290 nan 0.000 0.491 84 I N 0.918 121.356 120.570 -0.220 0.000 2.534 84 I HA 0.647 4.818 4.170 0.002 0.000 0.288 84 I C -0.166 175.922 176.117 -0.048 0.000 1.077 84 I CA -0.585 60.644 61.300 -0.119 0.000 1.051 84 I CB 2.287 40.201 38.000 -0.144 0.000 1.234 84 I HN 0.481 nan 8.210 nan 0.000 0.425 85 S N 4.469 120.167 115.700 -0.003 0.000 2.690 85 S HA 0.286 4.757 4.470 0.002 0.000 0.227 85 S C 0.381 174.891 174.600 -0.151 0.000 0.750 85 S CA 0.309 58.514 58.200 0.008 0.000 1.015 85 S CB -0.133 63.119 63.200 0.087 0.000 1.556 85 S HN 1.290 nan 8.310 nan 0.000 0.487 86 G N 2.147 110.776 108.800 -0.285 0.000 2.273 86 G HA2 -0.245 3.716 3.960 0.002 0.000 0.280 86 G HA3 -0.245 3.716 3.960 0.002 0.000 0.280 86 G C -0.107 174.118 174.900 -1.126 0.000 1.047 86 G CA 0.526 44.981 45.100 -1.074 0.000 0.869 86 G HN 0.661 nan 8.290 nan 0.000 0.502 87 I N 1.262 121.553 120.570 -0.466 0.000 2.352 87 I HA 0.213 4.385 4.170 0.002 0.000 0.290 87 I C 0.966 177.086 176.117 0.004 0.000 1.036 87 I CA -0.391 60.885 61.300 -0.040 0.000 1.336 87 I CB 1.075 39.197 38.000 0.203 0.000 1.407 87 I HN 0.024 nan 8.210 nan 0.000 0.497 88 T N 7.242 121.839 114.554 0.071 0.000 2.870 88 T HA 0.328 4.679 4.350 0.002 0.000 0.300 88 T C 0.377 175.002 174.700 -0.124 0.000 0.989 88 T CA -0.234 61.923 62.100 0.096 0.000 1.139 88 T CB 0.306 69.243 68.868 0.115 0.000 0.920 88 T HN 0.277 nan 8.240 nan 0.000 0.537 89 I N 4.404 124.769 120.570 -0.342 0.000 2.517 89 I HA 0.194 4.365 4.170 0.002 0.000 0.285 89 I C 1.107 177.016 176.117 -0.347 0.000 1.106 89 I CA 0.134 60.920 61.300 -0.858 0.000 1.402 89 I CB 0.113 37.748 38.000 -0.609 0.000 1.399 89 I HN 0.706 nan 8.210 nan 0.000 0.535 90 T N 0.235 114.646 114.554 -0.238 0.000 2.896 90 T HA 0.298 4.650 4.350 0.002 0.000 0.297 90 T C 0.374 175.131 174.700 0.095 0.000 1.108 90 T CA -0.868 61.230 62.100 -0.003 0.000 1.004 90 T CB 2.054 70.957 68.868 0.059 0.000 1.159 90 T HN 0.386 nan 8.240 nan 0.000 0.499 91 D N 0.509 120.958 120.400 0.082 0.000 2.117 91 D HA -0.090 4.552 4.640 0.002 0.000 0.197 91 D C 1.714 178.085 176.300 0.119 0.000 0.987 91 D CA 1.361 55.421 54.000 0.100 0.000 0.829 91 D CB -0.051 40.788 40.800 0.065 0.000 0.961 91 D HN 0.860 nan 8.370 nan 0.000 0.460 92 E N 0.616 120.879 120.200 0.105 0.000 2.085 92 E HA -0.196 4.155 4.350 0.002 0.000 0.194 92 E C 2.007 178.702 176.600 0.157 0.000 0.994 92 E CA 0.875 57.334 56.400 0.099 0.000 0.801 92 E CB 0.143 29.886 29.700 0.072 0.000 0.743 92 E HN 0.160 nan 8.360 nan 0.000 0.453 93 R N 0.137 120.793 120.500 0.260 0.000 2.115 93 R HA -0.048 4.293 4.340 0.002 0.000 0.230 93 R C 2.280 178.845 176.300 0.442 0.000 1.111 93 R CA 1.163 57.535 56.100 0.453 0.000 0.976 93 R CB -0.013 30.684 30.300 0.662 0.000 0.870 93 R HN 0.067 nan 8.270 nan 0.000 0.445 94 K N 0.696 121.326 120.400 0.383 0.000 2.360 94 K HA -0.168 4.154 4.320 0.002 0.000 0.201 94 K C 1.898 178.566 176.600 0.112 0.000 1.046 94 K CA 0.986 57.439 56.287 0.278 0.000 0.945 94 K CB 0.018 32.672 32.500 0.256 0.000 0.750 94 K HN 0.324 nan 8.250 nan 0.000 0.464 95 Q N -0.104 119.737 119.800 0.069 0.000 2.112 95 Q HA -0.135 4.207 4.340 0.002 0.000 0.206 95 Q C 1.495 177.430 176.000 -0.109 0.000 0.987 95 Q CA 1.704 57.499 55.803 -0.013 0.000 0.858 95 Q CB 0.060 28.786 28.738 -0.019 0.000 0.905 95 Q HN 0.170 nan 8.270 nan 0.000 0.420 96 S N -1.651 113.897 115.700 -0.254 0.000 2.549 96 S HA 0.176 4.647 4.470 0.002 0.000 0.225 96 S C -0.571 173.629 174.600 -0.668 0.000 1.039 96 S CA -0.256 57.609 58.200 -0.558 0.000 0.942 96 S CB 0.477 63.110 63.200 -0.945 0.000 0.881 96 S HN 0.190 nan 8.310 nan 0.000 0.503 97 Y N 1.272 121.557 120.300 -0.026 0.000 2.602 97 Y HA 0.637 5.189 4.550 0.002 0.000 0.342 97 Y C -0.483 175.339 175.900 -0.131 0.000 1.029 97 Y CA -1.660 56.361 58.100 -0.132 0.000 1.080 97 Y CB 0.826 39.110 38.460 -0.294 0.000 1.284 97 Y HN -0.123 nan 8.280 nan 0.000 0.485 98 D N 0.394 120.815 120.400 0.036 0.000 2.269 98 D HA 0.476 5.118 4.640 0.002 0.000 0.244 98 D C -1.283 174.979 176.300 -0.063 0.000 0.992 98 D CA -0.237 53.804 54.000 0.068 0.000 0.894 98 D CB 1.571 42.453 40.800 0.138 0.000 1.248 98 D HN 0.215 nan 8.370 nan 0.000 0.468 99 F N 0.147 120.273 119.950 0.294 0.000 2.538 99 F HA 0.279 4.807 4.527 0.002 0.000 0.325 99 F C 1.164 177.178 175.800 0.356 0.000 1.066 99 F CA -0.857 57.319 58.000 0.294 0.000 0.946 99 F CB 1.461 40.580 39.000 0.199 0.000 1.199 99 F HN 0.143 nan 8.300 nan 0.000 0.473 100 S N 0.439 116.519 115.700 0.632 0.000 2.596 100 S HA 0.143 4.615 4.470 0.002 0.000 0.260 100 S C -0.293 174.521 174.600 0.356 0.000 1.336 100 S CA -1.066 57.422 58.200 0.480 0.000 0.993 100 S CB 0.364 63.847 63.200 0.472 0.000 0.923 100 S HN 0.515 nan 8.310 nan 0.000 0.567 101 D N 2.619 123.170 120.400 0.251 0.000 2.443 101 D HA 0.195 4.836 4.640 0.002 0.000 0.234 101 D C -2.140 174.303 176.300 0.238 0.000 1.172 101 D CA -0.581 53.528 54.000 0.182 0.000 0.878 101 D CB -0.105 40.769 40.800 0.124 0.000 1.204 101 D HN 0.418 nan 8.370 nan 0.000 0.453 102 P HA -0.007 nan 4.420 nan 0.000 0.269 102 P C -0.241 177.235 177.300 0.293 0.000 1.209 102 P CA 0.154 63.370 63.100 0.193 0.000 0.776 102 P CB 0.080 31.819 31.700 0.064 0.000 0.876 103 Y N 0.461 120.963 120.300 0.337 0.000 2.563 103 Y HA 0.650 5.201 4.550 0.002 0.000 0.250 103 Y C -0.760 175.532 175.900 0.653 0.000 1.126 103 Y CA -0.818 57.554 58.100 0.453 0.000 1.231 103 Y CB 0.331 39.114 38.460 0.539 0.000 1.288 103 Y HN 0.123 nan 8.280 nan 0.000 0.537 104 F N 1.145 121.050 119.950 -0.075 0.000 2.703 104 F HA 0.447 4.976 4.527 0.003 0.000 0.308 104 F C -1.352 174.227 175.800 -0.367 0.000 1.126 104 F CA -1.241 56.650 58.000 -0.183 0.000 0.959 104 F CB 1.768 40.532 39.000 -0.393 0.000 1.297 104 F HN 0.004 nan 8.300 nan 0.000 0.441 105 E N 2.737 122.588 120.200 -0.582 0.000 2.238 105 E HA 0.854 5.205 4.350 0.002 0.000 0.267 105 E C -1.660 174.616 176.600 -0.539 0.000 0.887 105 E CA -0.713 55.317 56.400 -0.617 0.000 0.769 105 E CB 2.063 31.430 29.700 -0.555 0.000 1.187 105 E HN 0.854 nan 8.360 nan 0.000 0.416 106 A N 2.285 124.800 122.820 -0.508 0.000 2.568 106 A HA 0.769 5.091 4.320 0.002 0.000 0.291 106 A C -0.996 176.455 177.584 -0.222 0.000 1.159 106 A CA -0.436 51.425 52.037 -0.292 0.000 0.679 106 A CB 2.021 20.854 19.000 -0.279 0.000 1.285 106 A HN 0.502 nan 8.150 nan 0.000 0.428 107 T N -0.542 113.939 114.554 -0.121 0.000 2.853 107 T HA 0.497 4.849 4.350 0.002 0.000 0.311 107 T C -1.490 173.133 174.700 -0.129 0.000 1.307 107 T CA -0.477 61.563 62.100 -0.098 0.000 1.019 107 T CB 1.435 70.266 68.868 -0.061 0.000 1.264 107 T HN 0.611 nan 8.240 nan 0.000 0.497 108 Q N 1.477 121.139 119.800 -0.230 0.000 2.394 108 Q HA 0.518 4.859 4.340 0.002 0.000 0.248 108 Q C 0.283 175.876 176.000 -0.678 0.000 0.992 108 Q CA -0.240 55.276 55.803 -0.478 0.000 0.888 108 Q CB 1.271 29.576 28.738 -0.721 0.000 1.257 108 Q HN 0.706 nan 8.270 nan 0.000 0.462 109 V N -1.750 117.850 119.914 -0.524 0.000 3.167 109 V HA 0.660 4.781 4.120 0.002 0.000 0.310 109 V C -0.522 175.424 176.094 -0.248 0.000 1.207 109 V CA -1.158 60.937 62.300 -0.342 0.000 1.059 109 V CB 1.952 33.701 31.823 -0.123 0.000 1.079 109 V HN 0.615 nan 8.190 nan 0.000 0.446 110 I N 2.128 122.666 120.570 -0.054 0.000 2.339 110 I HA 0.485 4.657 4.170 0.002 0.000 0.290 110 I C -0.822 175.304 176.117 0.016 0.000 0.994 110 I CA -0.505 60.809 61.300 0.023 0.000 1.191 110 I CB 1.556 39.636 38.000 0.132 0.000 1.343 110 I HN 0.502 nan 8.210 nan 0.000 0.458 111 L N 9.452 130.675 121.223 -0.001 0.000 2.282 111 L HA 0.702 5.043 4.340 0.002 0.000 0.288 111 L C -0.273 176.604 176.870 0.011 0.000 1.033 111 L CA -0.192 54.646 54.840 -0.002 0.000 0.807 111 L CB 1.306 43.341 42.059 -0.039 0.000 1.209 111 L HN 0.471 nan 8.230 nan 0.000 0.423 112 V N 1.406 121.333 119.914 0.022 0.000 3.160 112 V HA 0.622 4.743 4.120 0.002 0.000 0.310 112 V C -0.312 175.798 176.094 0.026 0.000 1.181 112 V CA -1.339 60.977 62.300 0.026 0.000 1.047 112 V CB 1.585 33.430 31.823 0.037 0.000 1.068 112 V HN 0.654 nan 8.190 nan 0.000 0.441 113 K N 0.605 121.019 120.400 0.023 0.000 2.355 113 K HA 0.205 4.526 4.320 0.002 0.000 0.270 113 K C 1.047 177.662 176.600 0.025 0.000 1.003 113 K CA 0.072 56.373 56.287 0.024 0.000 0.957 113 K CB 0.595 33.107 32.500 0.020 0.000 0.939 113 K HN 0.749 nan 8.250 nan 0.000 0.482 114 Q N 0.651 120.465 119.800 0.023 0.000 2.248 114 Q HA -0.172 4.170 4.340 0.002 0.000 0.208 114 Q C 1.714 177.725 176.000 0.017 0.000 0.984 114 Q CA 1.676 57.491 55.803 0.020 0.000 0.875 114 Q CB -0.115 28.633 28.738 0.016 0.000 0.910 114 Q HN 0.898 nan 8.270 nan 0.000 0.433 115 G N 0.013 108.823 108.800 0.016 0.000 2.920 115 G HA2 -0.053 3.909 3.960 0.002 0.000 0.208 115 G HA3 -0.053 3.909 3.960 0.002 0.000 0.208 115 G C 0.318 175.228 174.900 0.016 0.000 1.159 115 G CA -0.068 45.040 45.100 0.014 0.000 0.784 115 G HN 0.195 nan 8.290 nan 0.000 0.535 116 S N 1.228 116.940 115.700 0.020 0.000 2.560 116 S HA 0.236 4.708 4.470 0.002 0.000 0.284 116 S C -0.380 174.234 174.600 0.023 0.000 1.327 116 S CA -0.783 57.431 58.200 0.023 0.000 1.055 116 S CB 1.366 64.584 63.200 0.030 0.000 0.868 116 S HN 0.140 nan 8.310 nan 0.000 0.506 117 P HA 0.115 nan 4.420 nan 0.000 0.249 117 P C -0.125 177.191 177.300 0.027 0.000 1.229 117 P CA -0.017 63.095 63.100 0.020 0.000 0.788 117 P CB -0.114 31.594 31.700 0.014 0.000 1.072 118 V N 1.831 121.766 119.914 0.036 0.000 2.493 118 V HA -0.043 4.079 4.120 0.002 0.000 0.292 118 V C 1.468 177.592 176.094 0.050 0.000 1.016 118 V CA 0.912 63.242 62.300 0.050 0.000 1.097 118 V CB 0.126 31.988 31.823 0.066 0.000 0.947 118 V HN 0.142 nan 8.190 nan 0.000 0.479 119 K N 3.147 123.577 120.400 0.049 0.000 2.425 119 K HA 0.234 4.555 4.320 0.002 0.000 0.201 119 K C 0.148 176.780 176.600 0.054 0.000 1.128 119 K CA 0.063 56.377 56.287 0.045 0.000 1.000 119 K CB 0.437 32.956 32.500 0.032 0.000 0.961 119 K HN 0.887 nan 8.250 nan 0.000 0.555 120 N N -1.731 117.006 118.700 0.062 0.000 3.020 120 N HA 0.296 5.038 4.740 0.002 0.000 0.248 120 N C 0.111 175.666 175.510 0.076 0.000 1.480 120 N CA -0.413 52.672 53.050 0.058 0.000 0.874 120 N CB 0.652 39.152 38.487 0.022 0.000 1.433 120 N HN -0.164 nan 8.380 nan 0.000 0.530 121 A N -0.099 122.737 122.820 0.027 0.000 1.933 121 A HA -0.013 4.309 4.320 0.002 0.000 0.218 121 A C 1.672 179.326 177.584 0.117 0.000 1.175 121 A CA 1.120 53.174 52.037 0.029 0.000 0.628 121 A CB -1.043 17.805 19.000 -0.253 0.000 0.814 121 A HN 0.609 nan 8.150 nan 0.000 0.444 122 L N -0.502 120.777 121.223 0.093 0.000 2.275 122 L HA -0.132 4.209 4.340 0.002 0.000 0.215 122 L C 1.362 178.372 176.870 0.234 0.000 1.119 122 L CA 0.854 55.830 54.840 0.226 0.000 0.790 122 L CB -0.527 41.605 42.059 0.121 0.000 0.919 122 L HN 0.281 nan 8.230 nan 0.000 0.443 123 D N 0.275 120.757 120.400 0.136 0.000 2.351 123 D HA -0.099 4.542 4.640 0.002 0.000 0.216 123 D C 2.043 178.392 176.300 0.083 0.000 0.968 123 D CA 0.892 54.942 54.000 0.083 0.000 0.899 123 D CB 0.052 40.890 40.800 0.062 0.000 0.907 123 D HN 0.348 nan 8.370 nan 0.000 0.514 124 L N 0.216 121.551 121.223 0.188 0.000 2.610 124 L HA 0.012 4.353 4.340 0.002 0.000 0.232 124 L C 1.220 178.038 176.870 -0.086 0.000 1.149 124 L CA 0.008 54.956 54.840 0.180 0.000 0.872 124 L CB -0.271 42.000 42.059 0.354 0.000 0.992 124 L HN -0.164 nan 8.230 nan 0.000 0.447 125 K N 1.159 121.289 120.400 -0.450 0.000 2.491 125 K HA 0.066 4.388 4.320 0.002 0.000 0.279 125 K C 1.219 177.494 176.600 -0.542 0.000 1.026 125 K CA 0.919 56.541 56.287 -1.108 0.000 1.070 125 K CB 0.209 32.245 32.500 -0.773 0.000 0.887 125 K HN 0.222 nan 8.250 nan 0.000 0.481 126 G N 3.087 111.553 108.800 -0.558 0.000 2.184 126 G HA2 -0.294 3.668 3.960 0.002 0.000 0.264 126 G HA3 -0.294 3.668 3.960 0.002 0.000 0.264 126 G C -0.238 174.564 174.900 -0.164 0.000 0.975 126 G CA 0.589 45.507 45.100 -0.302 0.000 0.642 126 G HN 0.607 nan 8.290 nan 0.000 0.536 127 K N 0.310 120.638 120.400 -0.120 0.000 2.139 127 K HA 0.570 4.892 4.320 0.002 0.000 0.243 127 K C -0.182 176.474 176.600 0.094 0.000 0.983 127 K CA -0.432 55.855 56.287 0.001 0.000 0.890 127 K CB 1.141 33.657 32.500 0.026 0.000 1.090 127 K HN 0.068 nan 8.250 nan 0.000 0.445 128 T N 2.057 116.672 114.554 0.101 0.000 2.771 128 T HA 0.388 4.740 4.350 0.002 0.000 0.291 128 T C 0.114 174.896 174.700 0.136 0.000 0.954 128 T CA -0.372 61.809 62.100 0.134 0.000 1.045 128 T CB 0.149 69.078 68.868 0.101 0.000 0.917 128 T HN 0.297 nan 8.240 nan 0.000 0.484 129 I N 2.331 122.989 120.570 0.147 0.000 2.406 129 I HA 0.486 4.658 4.170 0.002 0.000 0.290 129 I C 0.829 177.014 176.117 0.114 0.000 0.999 129 I CA -0.880 60.501 61.300 0.135 0.000 1.124 129 I CB 1.776 39.874 38.000 0.163 0.000 1.289 129 I HN 0.678 nan 8.210 nan 0.000 0.441 130 G N 5.575 114.468 108.800 0.156 0.000 2.356 130 G HA2 0.617 4.579 3.960 0.002 0.000 0.298 130 G HA3 0.617 4.579 3.960 0.002 0.000 0.298 130 G C -0.491 174.515 174.900 0.176 0.000 1.145 130 G CA -0.345 44.914 45.100 0.266 0.000 0.850 130 G HN 0.548 nan 8.290 nan 0.000 0.487 131 V N -0.004 120.001 119.914 0.151 0.000 3.130 131 V HA 0.652 4.773 4.120 0.002 0.000 0.310 131 V C -0.363 175.788 176.094 0.094 0.000 1.158 131 V CA -1.337 61.008 62.300 0.075 0.000 1.029 131 V CB 1.582 33.407 31.823 0.003 0.000 1.057 131 V HN 0.811 nan 8.190 nan 0.000 0.436 132 Q N 2.199 122.005 119.800 0.010 0.000 2.314 132 Q HA 0.236 4.578 4.340 0.002 0.000 0.258 132 Q C 0.307 176.269 176.000 -0.063 0.000 0.954 132 Q CA -0.230 55.543 55.803 -0.049 0.000 0.890 132 Q CB 0.712 29.308 28.738 -0.235 0.000 1.210 132 Q HN 0.939 nan 8.270 nan 0.000 0.410 133 N N 2.516 121.213 118.700 -0.005 0.000 2.353 133 N HA -0.106 4.636 4.740 0.002 0.000 0.248 133 N C -0.464 175.134 175.510 0.147 0.000 1.240 133 N CA 1.061 54.136 53.050 0.041 0.000 0.862 133 N CB 0.249 38.778 38.487 0.069 0.000 1.086 133 N HN 0.898 nan 8.380 nan 0.000 0.453 134 A N 1.367 124.241 122.820 0.091 0.000 2.687 134 A HA -0.173 4.148 4.320 0.002 0.000 0.299 134 A C 0.345 178.057 177.584 0.213 0.000 1.497 134 A CA 1.410 53.502 52.037 0.092 0.000 0.751 134 A CB -2.396 16.607 19.000 0.006 0.000 1.048 134 A HN 0.888 nan 8.150 nan 0.000 0.464 135 T N -4.097 110.518 114.554 0.102 0.000 2.926 135 T HA 0.686 5.038 4.350 0.002 0.000 0.289 135 T C 1.329 176.047 174.700 0.031 0.000 1.054 135 T CA 0.341 62.479 62.100 0.063 0.000 1.015 135 T CB 1.312 70.105 68.868 -0.125 0.000 1.167 135 T HN 1.338 nan 8.240 nan 0.000 0.526 136 T N -1.790 112.784 114.554 0.033 0.000 2.881 136 T HA 0.050 4.401 4.350 0.002 0.000 0.270 136 T C 2.228 176.939 174.700 0.017 0.000 1.068 136 T CA 1.216 63.336 62.100 0.034 0.000 1.131 136 T CB -1.120 67.775 68.868 0.046 0.000 0.871 136 T HN 0.862 nan 8.240 nan 0.000 0.479 137 G N 0.965 109.756 108.800 -0.015 0.000 2.421 137 G HA2 -0.243 3.718 3.960 0.002 0.000 0.216 137 G HA3 -0.243 3.718 3.960 0.002 0.000 0.216 137 G C 1.519 176.423 174.900 0.007 0.000 1.171 137 G CA 0.837 45.922 45.100 -0.025 0.000 0.775 137 G HN 0.615 nan 8.290 nan 0.000 0.543 138 Q N 0.129 119.927 119.800 -0.004 0.000 2.096 138 Q HA -0.163 4.178 4.340 0.002 0.000 0.204 138 Q C 2.371 178.376 176.000 0.008 0.000 0.982 138 Q CA 1.856 57.655 55.803 -0.005 0.000 0.850 138 Q CB -0.251 28.476 28.738 -0.018 0.000 0.901 138 Q HN 0.693 nan 8.270 nan 0.000 0.422 139 E N -0.438 119.773 120.200 0.018 0.000 2.077 139 E HA -0.206 4.146 4.350 0.002 0.000 0.193 139 E C 1.832 178.456 176.600 0.040 0.000 0.989 139 E CA 1.028 57.442 56.400 0.024 0.000 0.800 139 E CB -0.182 29.536 29.700 0.030 0.000 0.746 139 E HN 0.469 nan 8.360 nan 0.000 0.452 140 A N 1.244 124.109 122.820 0.075 0.000 1.933 140 A HA -0.092 4.229 4.320 0.002 0.000 0.218 140 A C 2.397 180.044 177.584 0.105 0.000 1.175 140 A CA 1.798 53.917 52.037 0.136 0.000 0.628 140 A CB -0.749 18.425 19.000 0.290 0.000 0.814 140 A HN 0.428 nan 8.150 nan 0.000 0.444 141 A N -0.092 122.785 122.820 0.095 0.000 1.877 141 A HA -0.180 4.142 4.320 0.002 0.000 0.216 141 A C 1.915 179.526 177.584 0.043 0.000 1.186 141 A CA 1.670 53.758 52.037 0.084 0.000 0.620 141 A CB -0.541 18.503 19.000 0.073 0.000 0.822 141 A HN 0.633 nan 8.150 nan 0.000 0.443 142 E N -0.546 119.666 120.200 0.019 0.000 2.150 142 E HA -0.172 4.179 4.350 0.002 0.000 0.193 142 E C 2.028 178.627 176.600 -0.002 0.000 0.985 142 E CA 1.114 57.524 56.400 0.017 0.000 0.814 142 E CB -0.117 29.582 29.700 -0.002 0.000 0.752 142 E HN 0.649 nan 8.360 nan 0.000 0.466 143 K N 1.091 121.473 120.400 -0.031 0.000 2.103 143 K HA -0.167 4.155 4.320 0.002 0.000 0.207 143 K C 2.046 178.546 176.600 -0.167 0.000 1.048 143 K CA 0.848 57.094 56.287 -0.069 0.000 0.930 143 K CB -0.010 32.456 32.500 -0.057 0.000 0.716 143 K HN 0.083 nan 8.250 nan 0.000 0.444 144 L N -0.648 120.393 121.223 -0.303 0.000 1.994 144 L HA -0.155 4.187 4.340 0.002 0.000 0.208 144 L C 1.219 177.563 176.870 -0.877 0.000 1.071 144 L CA 1.456 55.839 54.840 -0.762 0.000 0.745 144 L CB -0.135 41.197 42.059 -1.210 0.000 0.892 144 L HN 0.190 nan 8.230 nan 0.000 0.431 145 F N -1.311 118.683 119.950 0.073 0.000 2.880 145 F HA 0.511 5.040 4.527 0.003 0.000 0.328 145 F C 0.827 176.681 175.800 0.090 0.000 1.146 145 F CA -0.107 57.918 58.000 0.042 0.000 1.135 145 F CB -0.065 38.908 39.000 -0.045 0.000 1.151 145 F HN 0.060 nan 8.300 nan 0.000 0.523 146 G N 1.280 110.188 108.800 0.179 0.000 2.712 146 G HA2 -0.157 3.804 3.960 0.002 0.000 0.683 146 G HA3 -0.157 3.804 3.960 0.002 0.000 0.683 146 G C -0.603 174.411 174.900 0.191 0.000 1.320 146 G CA -1.245 43.945 45.100 0.150 0.000 0.847 146 G HN 0.174 nan 8.290 nan 0.000 0.553 147 K N 0.094 120.554 120.400 0.101 0.000 2.258 147 K HA 0.588 4.910 4.320 0.002 0.000 0.264 147 K C 0.738 177.385 176.600 0.079 0.000 1.007 147 K CA 0.554 56.866 56.287 0.043 0.000 0.941 147 K CB 1.021 33.528 32.500 0.012 0.000 0.966 147 K HN 1.801 nan 8.250 nan 0.000 0.480 148 G N 1.005 109.790 108.800 -0.024 0.000 2.321 148 G HA2 0.086 4.048 3.960 0.002 0.000 0.298 148 G HA3 0.086 4.048 3.960 0.002 0.000 0.298 148 G C -2.702 172.154 174.900 -0.074 0.000 1.385 148 G CA -1.014 44.107 45.100 0.035 0.000 0.856 148 G HN 0.282 nan 8.290 nan 0.000 0.584 149 P HA -0.040 nan 4.420 nan 0.000 0.225 149 P C 1.532 178.835 177.300 0.004 0.000 1.148 149 P CA 1.478 64.577 63.100 -0.001 0.000 0.779 149 P CB -0.162 31.560 31.700 0.038 0.000 0.780 150 H N -1.192 117.887 119.070 0.016 0.000 2.518 150 H HA -0.026 4.531 4.556 0.002 0.000 0.289 150 H C 0.423 175.772 175.328 0.035 0.000 1.051 150 H CA 0.516 56.581 56.048 0.027 0.000 1.280 150 H CB -0.526 29.257 29.762 0.036 0.000 1.380 150 H HN 0.075 nan 8.280 nan 0.000 0.566 151 I N 3.096 123.428 120.570 -0.397 0.000 2.297 151 I HA 0.155 4.327 4.170 0.002 0.000 0.291 151 I C -0.019 175.982 176.117 -0.193 0.000 1.033 151 I CA -0.801 60.337 61.300 -0.269 0.000 1.253 151 I CB 1.229 39.032 38.000 -0.329 0.000 1.396 151 I HN -0.037 nan 8.210 nan 0.000 0.476 152 K N 6.871 127.172 120.400 -0.166 0.000 2.234 152 K HA 0.419 4.741 4.320 0.002 0.000 0.277 152 K C -0.188 176.041 176.600 -0.618 0.000 1.038 152 K CA -0.494 55.589 56.287 -0.340 0.000 0.888 152 K CB 1.480 33.869 32.500 -0.185 0.000 1.091 152 K HN 0.404 nan 8.250 nan 0.000 0.467 153 K N 2.993 122.951 120.400 -0.737 0.000 2.235 153 K HA 0.465 4.786 4.320 0.002 0.000 0.266 153 K C -0.696 175.439 176.600 -0.775 0.000 0.980 153 K CA -0.537 55.403 56.287 -0.577 0.000 0.849 153 K CB 0.915 33.251 32.500 -0.273 0.000 1.098 153 K HN 0.238 nan 8.250 nan 0.000 0.445 154 F N 0.584 120.525 119.950 -0.015 0.000 2.561 154 F HA 0.181 4.709 4.527 0.002 0.000 0.321 154 F C 1.478 177.278 175.800 -0.001 0.000 1.065 154 F CA -1.038 56.957 58.000 -0.009 0.000 0.934 154 F CB 1.612 40.599 39.000 -0.022 0.000 1.215 154 F HN 0.504 nan 8.300 nan 0.000 0.471 155 E N 0.498 120.826 120.200 0.213 0.000 2.274 155 E HA -0.019 4.333 4.350 0.002 0.000 0.194 155 E C 0.264 176.937 176.600 0.122 0.000 0.996 155 E CA 0.838 57.332 56.400 0.156 0.000 0.840 155 E CB 0.043 29.828 29.700 0.141 0.000 0.772 155 E HN 0.624 nan 8.360 nan 0.000 0.491 156 T N -4.254 110.364 114.554 0.106 0.000 2.907 156 T HA 0.339 4.691 4.350 0.002 0.000 0.292 156 T C 0.854 175.567 174.700 0.022 0.000 1.043 156 T CA -0.337 61.787 62.100 0.041 0.000 1.003 156 T CB 1.482 70.380 68.868 0.049 0.000 1.084 156 T HN -0.184 nan 8.240 nan 0.000 0.483 157 T N 1.351 115.903 114.554 -0.004 0.000 2.833 157 T HA -0.084 4.268 4.350 0.002 0.000 0.269 157 T C 2.082 176.750 174.700 -0.052 0.000 1.054 157 T CA 1.057 63.162 62.100 0.010 0.000 1.135 157 T CB -0.298 68.653 68.868 0.138 0.000 0.869 157 T HN 0.497 nan 8.240 nan 0.000 0.466 158 V N 1.164 121.058 119.914 -0.033 0.000 2.287 158 V HA -0.168 3.954 4.120 0.002 0.000 0.248 158 V C 2.613 178.620 176.094 -0.146 0.000 1.053 158 V CA 1.494 63.748 62.300 -0.077 0.000 1.027 158 V CB -0.606 31.210 31.823 -0.012 0.000 0.646 158 V HN 0.330 nan 8.190 nan 0.000 0.447 159 V N -0.027 119.798 119.914 -0.148 0.000 2.358 159 V HA -0.203 3.919 4.120 0.002 0.000 0.246 159 V C 2.680 178.432 176.094 -0.569 0.000 1.047 159 V CA 1.703 63.830 62.300 -0.289 0.000 1.035 159 V CB -1.084 30.610 31.823 -0.215 0.000 0.658 159 V HN 0.559 nan 8.190 nan 0.000 0.452 160 A N 0.323 122.858 122.820 -0.474 0.000 1.903 160 A HA -0.255 4.066 4.320 0.002 0.000 0.219 160 A C 2.162 179.546 177.584 -0.333 0.000 1.191 160 A CA 2.348 54.129 52.037 -0.427 0.000 0.638 160 A CB -0.630 18.374 19.000 0.006 0.000 0.823 160 A HN 0.533 nan 8.150 nan 0.000 0.451 161 I N -0.824 119.570 120.570 -0.292 0.000 2.315 161 I HA -0.262 3.909 4.170 0.002 0.000 0.248 161 I C 2.589 178.541 176.117 -0.275 0.000 1.117 161 I CA 1.016 62.121 61.300 -0.325 0.000 1.404 161 I CB -0.358 37.328 38.000 -0.523 0.000 1.071 161 I HN 0.282 nan 8.210 nan 0.000 0.419 162 M N 0.083 119.525 119.600 -0.263 0.000 2.108 162 M HA -0.232 4.249 4.480 0.002 0.000 0.261 162 M C 2.214 178.401 176.300 -0.190 0.000 1.066 162 M CA 1.730 56.914 55.300 -0.193 0.000 1.107 162 M CB -1.137 31.352 32.600 -0.186 0.000 1.356 162 M HN 0.152 nan 8.290 nan 0.000 0.406 163 E N 0.492 120.519 120.200 -0.289 0.000 2.274 163 E HA -0.113 4.239 4.350 0.002 0.000 0.194 163 E C 1.789 178.322 176.600 -0.110 0.000 0.996 163 E CA 0.480 56.745 56.400 -0.225 0.000 0.840 163 E CB -0.161 29.302 29.700 -0.394 0.000 0.772 163 E HN 0.306 nan 8.360 nan 0.000 0.491 164 L N -0.073 121.078 121.223 -0.119 0.000 2.044 164 L HA -0.044 4.297 4.340 0.002 0.000 0.205 164 L C 1.891 178.732 176.870 -0.047 0.000 1.075 164 L CA 1.533 56.335 54.840 -0.063 0.000 0.747 164 L CB -0.411 41.600 42.059 -0.080 0.000 0.903 164 L HN 0.218 nan 8.230 nan 0.000 0.435 165 L N 0.377 121.562 121.223 -0.064 0.000 2.042 165 L HA -0.214 4.128 4.340 0.002 0.000 0.210 165 L C 1.829 178.687 176.870 -0.020 0.000 1.076 165 L CA 1.614 56.436 54.840 -0.029 0.000 0.749 165 L CB -0.890 41.155 42.059 -0.022 0.000 0.893 165 L HN 0.557 nan 8.230 nan 0.000 0.432 166 N N -0.018 118.662 118.700 -0.032 0.000 2.383 166 N HA 0.026 4.767 4.740 0.002 0.000 0.192 166 N C 1.190 176.696 175.510 -0.007 0.000 1.141 166 N CA 0.747 53.786 53.050 -0.019 0.000 0.851 166 N CB 0.232 38.704 38.487 -0.025 0.000 0.976 166 N HN 0.258 nan 8.380 nan 0.000 0.465 167 G N -1.440 107.357 108.800 -0.005 0.000 2.162 167 G HA2 -0.268 3.694 3.960 0.002 0.000 0.260 167 G HA3 -0.268 3.694 3.960 0.002 0.000 0.260 167 G C 1.011 175.923 174.900 0.019 0.000 0.976 167 G CA 0.298 45.403 45.100 0.008 0.000 0.655 167 G HN 0.679 nan 8.290 nan 0.000 0.533 168 G N -0.717 108.094 108.800 0.019 0.000 2.432 168 G HA2 0.346 4.308 3.960 0.002 0.000 0.219 168 G HA3 0.346 4.308 3.960 0.002 0.000 0.219 168 G C 0.943 175.888 174.900 0.076 0.000 1.135 168 G CA 2.269 47.398 45.100 0.048 0.000 0.767 168 G HN 1.867 nan 8.290 nan 0.000 0.550 169 V N -4.003 115.950 119.914 0.066 0.000 2.962 169 V HA 0.554 4.675 4.120 0.002 0.000 0.313 169 V C -0.037 176.091 176.094 0.057 0.000 1.099 169 V CA -0.833 61.518 62.300 0.085 0.000 0.971 169 V CB 2.111 34.012 31.823 0.129 0.000 1.028 169 V HN -0.056 nan 8.190 nan 0.000 0.430 170 D N 1.688 122.127 120.400 0.064 0.000 2.289 170 D HA 0.413 5.055 4.640 0.002 0.000 0.207 170 D C 0.676 177.009 176.300 0.054 0.000 0.966 170 D CA 1.798 55.830 54.000 0.052 0.000 0.868 170 D CB 1.090 41.922 40.800 0.054 0.000 0.943 170 D HN 1.047 nan 8.370 nan 0.000 0.514 171 A N -0.270 122.591 122.820 0.068 0.000 2.610 171 A HA 0.550 4.871 4.320 0.002 0.000 0.291 171 A C -1.450 176.172 177.584 0.063 0.000 1.086 171 A CA -0.560 51.515 52.037 0.063 0.000 0.677 171 A CB 1.551 20.603 19.000 0.087 0.000 1.278 171 A HN -0.111 nan 8.150 nan 0.000 0.414 172 V N 1.354 121.289 119.914 0.036 0.000 2.604 172 V HA 0.491 4.612 4.120 0.002 0.000 0.305 172 V C -0.607 175.492 176.094 0.008 0.000 1.043 172 V CA -0.309 62.006 62.300 0.025 0.000 0.888 172 V CB 1.718 33.526 31.823 -0.024 0.000 0.995 172 V HN 0.684 nan 8.190 nan 0.000 0.429 173 I N 3.906 124.481 120.570 0.007 0.000 2.330 173 I HA 0.551 4.723 4.170 0.002 0.000 0.289 173 I C 0.167 176.241 176.117 -0.072 0.000 1.001 173 I CA 0.270 61.537 61.300 -0.055 0.000 1.193 173 I CB 1.650 39.633 38.000 -0.028 0.000 1.345 173 I HN 0.696 nan 8.210 nan 0.000 0.461 174 T N 3.462 117.954 114.554 -0.103 0.000 2.681 174 T HA 0.291 4.643 4.350 0.002 0.000 0.296 174 T C -1.357 173.305 174.700 -0.063 0.000 1.157 174 T CA -0.609 61.462 62.100 -0.049 0.000 1.025 174 T CB 1.498 70.359 68.868 -0.013 0.000 1.441 174 T HN 0.405 nan 8.240 nan 0.000 0.504 175 D N 2.082 122.504 120.400 0.037 0.000 2.382 175 D HA 0.202 4.843 4.640 0.002 0.000 0.245 175 D C 1.450 177.760 176.300 0.017 0.000 1.120 175 D CA -0.200 53.839 54.000 0.066 0.000 0.890 175 D CB 0.729 41.686 40.800 0.263 0.000 1.201 175 D HN 0.554 nan 8.370 nan 0.000 0.433 176 N N 1.830 120.537 118.700 0.012 0.000 2.120 176 N HA -0.233 4.508 4.740 0.002 0.000 0.188 176 N C 1.399 176.936 175.510 0.046 0.000 1.024 176 N CA 1.498 54.550 53.050 0.003 0.000 0.852 176 N CB -0.512 37.966 38.487 -0.015 0.000 1.003 176 N HN 0.373 nan 8.380 nan 0.000 0.424 177 A N 0.804 123.704 122.820 0.132 0.000 1.969 177 A HA 0.079 4.400 4.320 0.002 0.000 0.218 177 A C 2.536 180.152 177.584 0.053 0.000 1.169 177 A CA 1.186 53.323 52.037 0.167 0.000 0.635 177 A CB -0.568 18.641 19.000 0.348 0.000 0.810 177 A HN 0.179 nan 8.150 nan 0.000 0.445 178 V N -0.278 119.624 119.914 -0.019 0.000 2.323 178 V HA -0.177 3.944 4.120 0.002 0.000 0.244 178 V C 3.029 179.060 176.094 -0.104 0.000 1.041 178 V CA 1.768 63.940 62.300 -0.213 0.000 1.025 178 V CB -1.183 30.294 31.823 -0.576 0.000 0.656 178 V HN 0.579 nan 8.190 nan 0.000 0.451 179 A N 0.534 123.317 122.820 -0.062 0.000 1.902 179 A HA -0.215 4.107 4.320 0.002 0.000 0.217 179 A C 2.082 179.684 177.584 0.031 0.000 1.181 179 A CA 2.011 54.039 52.037 -0.015 0.000 0.623 179 A CB -0.683 18.299 19.000 -0.030 0.000 0.818 179 A HN 0.572 nan 8.150 nan 0.000 0.443 180 N N -0.218 118.493 118.700 0.018 0.000 2.084 180 N HA -0.174 4.567 4.740 0.002 0.000 0.190 180 N C 1.727 177.242 175.510 0.008 0.000 1.030 180 N CA 1.729 54.793 53.050 0.022 0.000 0.849 180 N CB -0.442 38.064 38.487 0.032 0.000 1.012 180 N HN 0.710 nan 8.380 nan 0.000 0.423 181 E N -0.037 120.157 120.200 -0.011 0.000 2.077 181 E HA -0.175 4.177 4.350 0.002 0.000 0.193 181 E C 1.938 178.495 176.600 -0.071 0.000 0.989 181 E CA 0.856 57.218 56.400 -0.062 0.000 0.800 181 E CB -0.358 29.268 29.700 -0.124 0.000 0.746 181 E HN 0.434 nan 8.360 nan 0.000 0.452 182 Y N 0.000 120.225 120.300 -0.125 0.000 2.145 182 Y HA -0.223 4.328 4.550 0.002 0.000 0.286 182 Y C 2.081 177.932 175.900 -0.081 0.000 1.145 182 Y CA 1.888 59.919 58.100 -0.114 0.000 1.148 182 Y CB -0.372 38.022 38.460 -0.111 0.000 0.981 182 Y HN -0.037 nan 8.280 nan 0.000 0.507 183 V N 0.436 120.372 119.914 0.035 0.000 2.295 183 V HA -0.312 3.809 4.120 0.002 0.000 0.246 183 V C 2.344 178.376 176.094 -0.102 0.000 1.049 183 V CA 2.302 64.592 62.300 -0.017 0.000 1.024 183 V CB -0.733 31.112 31.823 0.037 0.000 0.648 183 V HN 0.225 nan 8.190 nan 0.000 0.447 184 K N 0.961 121.310 120.400 -0.085 0.000 2.063 184 K HA -0.155 4.167 4.320 0.002 0.000 0.208 184 K C 1.696 178.215 176.600 -0.135 0.000 1.048 184 K CA 1.709 57.943 56.287 -0.089 0.000 0.928 184 K CB -0.430 32.032 32.500 -0.064 0.000 0.713 184 K HN 0.467 nan 8.250 nan 0.000 0.442 185 N N 0.272 118.851 118.700 -0.201 0.000 2.463 185 N HA -0.021 4.720 4.740 0.002 0.000 0.181 185 N C -0.483 174.853 175.510 -0.290 0.000 1.078 185 N CA 0.506 53.417 53.050 -0.232 0.000 0.902 185 N CB 0.140 38.477 38.487 -0.251 0.000 0.970 185 N HN 0.226 nan 8.380 nan 0.000 0.451 186 N N 0.113 118.598 118.700 -0.360 0.000 2.703 186 N HA 0.159 4.900 4.740 0.002 0.000 0.283 186 N C -2.068 173.323 175.510 -0.198 0.000 1.851 186 N CA -0.925 51.913 53.050 -0.353 0.000 0.826 186 N CB 1.791 39.868 38.487 -0.682 0.000 1.239 186 N HN 0.039 nan 8.380 nan 0.000 0.495 187 P HA -0.114 nan 4.420 nan 0.000 0.218 187 P C 0.423 177.692 177.300 -0.052 0.000 1.149 187 P CA 1.195 64.250 63.100 -0.075 0.000 0.817 187 P CB 0.391 32.055 31.700 -0.062 0.000 0.785 188 N N 0.056 118.722 118.700 -0.057 0.000 2.520 188 N HA -0.083 4.658 4.740 0.002 0.000 0.185 188 N C 1.423 176.922 175.510 -0.018 0.000 1.068 188 N CA 0.803 53.832 53.050 -0.035 0.000 0.911 188 N CB -0.333 38.132 38.487 -0.036 0.000 0.961 188 N HN 0.240 nan 8.380 nan 0.000 0.446 189 K N 0.842 121.232 120.400 -0.017 0.000 2.400 189 K HA 0.097 4.419 4.320 0.002 0.000 0.194 189 K C 0.045 176.668 176.600 0.038 0.000 1.033 189 K CA 0.037 56.340 56.287 0.028 0.000 1.021 189 K CB 0.316 32.868 32.500 0.086 0.000 0.808 189 K HN 0.145 nan 8.250 nan 0.000 0.505 190 K N 1.210 121.621 120.400 0.018 0.000 3.257 190 K HA -0.170 4.151 4.320 0.002 0.000 0.270 190 K C -0.383 176.237 176.600 0.034 0.000 0.984 190 K CA 0.348 56.646 56.287 0.018 0.000 0.739 190 K CB -1.744 30.763 32.500 0.013 0.000 1.351 190 K HN 0.161 nan 8.250 nan 0.000 0.463 191 L N 0.383 121.637 121.223 0.052 0.000 2.365 191 L HA 0.456 4.798 4.340 0.002 0.000 0.267 191 L C 0.498 177.396 176.870 0.048 0.000 1.033 191 L CA -0.779 54.099 54.840 0.063 0.000 0.802 191 L CB 1.524 43.652 42.059 0.116 0.000 1.267 191 L HN 0.292 nan 8.230 nan 0.000 0.457 192 Q N -0.435 119.391 119.800 0.043 0.000 2.462 192 Q HA 0.622 4.963 4.340 0.002 0.000 0.285 192 Q C -1.933 174.087 176.000 0.034 0.000 1.035 192 Q CA -0.906 54.918 55.803 0.035 0.000 0.799 192 Q CB 2.385 31.140 28.738 0.028 0.000 1.452 192 Q HN 0.278 nan 8.270 nan 0.000 0.404 193 V N 2.497 122.429 119.914 0.030 0.000 2.398 193 V HA 0.414 4.535 4.120 0.002 0.000 0.286 193 V C -0.508 175.606 176.094 0.034 0.000 1.026 193 V CA -0.716 61.599 62.300 0.026 0.000 0.868 193 V CB 1.444 33.279 31.823 0.019 0.000 0.982 193 V HN 0.671 nan 8.190 nan 0.000 0.443 194 I N 4.656 125.253 120.570 0.045 0.000 2.330 194 I HA 0.428 4.599 4.170 0.002 0.000 0.289 194 I C 0.409 176.580 176.117 0.090 0.000 1.001 194 I CA -0.355 60.985 61.300 0.066 0.000 1.193 194 I CB 1.351 39.400 38.000 0.082 0.000 1.345 194 I HN 0.660 nan 8.210 nan 0.000 0.461 195 E N 4.612 124.864 120.200 0.085 0.000 2.277 195 E HA 0.277 4.629 4.350 0.002 0.000 0.274 195 E C -0.737 175.957 176.600 0.156 0.000 1.022 195 E CA -0.470 55.999 56.400 0.116 0.000 0.853 195 E CB 2.049 31.792 29.700 0.071 0.000 1.086 195 E HN 0.314 nan 8.360 nan 0.000 0.397 196 D N 2.733 123.287 120.400 0.257 0.000 2.468 196 D HA 0.146 4.788 4.640 0.002 0.000 0.272 196 D C -1.920 174.460 176.300 0.133 0.000 1.221 196 D CA -2.029 52.063 54.000 0.153 0.000 0.860 196 D CB 0.967 41.807 40.800 0.066 0.000 1.190 196 D HN 0.105 nan 8.370 nan 0.000 0.509 197 P HA -0.132 nan 4.420 nan 0.000 0.222 197 P C 1.284 178.593 177.300 0.014 0.000 1.147 197 P CA 0.582 63.723 63.100 0.068 0.000 0.790 197 P CB 0.678 32.402 31.700 0.040 0.000 0.780 198 K N 0.716 121.102 120.400 -0.022 0.000 2.097 198 K HA -0.095 4.226 4.320 0.002 0.000 0.205 198 K C 2.038 178.572 176.600 -0.111 0.000 1.050 198 K CA 1.255 57.510 56.287 -0.054 0.000 0.938 198 K CB -0.803 31.666 32.500 -0.052 0.000 0.718 198 K HN -0.017 nan 8.250 nan 0.000 0.442 199 N N -0.926 117.647 118.700 -0.211 0.000 2.336 199 N HA -0.028 4.714 4.740 0.002 0.000 0.177 199 N C -0.604 174.661 175.510 -0.408 0.000 1.018 199 N CA 0.290 53.101 53.050 -0.399 0.000 0.878 199 N CB 0.265 38.346 38.487 -0.676 0.000 0.997 199 N HN -0.014 nan 8.380 nan 0.000 0.433 200 F N 1.218 121.154 119.950 -0.023 0.000 2.399 200 F HA 0.547 5.075 4.527 0.002 0.000 0.334 200 F C 0.802 176.585 175.800 -0.028 0.000 1.097 200 F CA -1.126 56.859 58.000 -0.024 0.000 1.076 200 F CB 1.243 40.231 39.000 -0.020 0.000 1.162 200 F HN -0.095 nan 8.300 nan 0.000 0.495 201 A N 1.520 124.450 122.820 0.183 0.000 2.351 201 A HA 0.518 4.839 4.320 0.002 0.000 0.257 201 A C 0.037 177.638 177.584 0.029 0.000 1.087 201 A CA -0.540 51.546 52.037 0.081 0.000 0.798 201 A CB 0.005 19.047 19.000 0.069 0.000 1.033 201 A HN 0.713 nan 8.150 nan 0.000 0.488 202 S N 1.010 116.702 115.700 -0.013 0.000 2.549 202 S HA 0.264 4.735 4.470 0.002 0.000 0.283 202 S C -0.101 174.396 174.600 -0.172 0.000 1.320 202 S CA -0.048 58.071 58.200 -0.135 0.000 1.058 202 S CB 0.271 63.407 63.200 -0.105 0.000 0.882 202 S HN 0.658 nan 8.310 nan 0.000 0.498 203 E N 1.078 121.068 120.200 -0.351 0.000 2.266 203 E HA 0.420 4.772 4.350 0.002 0.000 0.268 203 E C -1.595 174.689 176.600 -0.527 0.000 0.879 203 E CA -0.565 55.690 56.400 -0.242 0.000 0.762 203 E CB 1.628 31.278 29.700 -0.084 0.000 1.199 203 E HN 0.575 nan 8.360 nan 0.000 0.422 204 Y N 0.993 121.253 120.300 -0.066 0.000 2.376 204 Y HA 0.316 4.868 4.550 0.003 0.000 0.340 204 Y C -0.598 175.296 175.900 -0.009 0.000 0.965 204 Y CA -1.028 57.009 58.100 -0.105 0.000 1.078 204 Y CB 1.013 39.419 38.460 -0.090 0.000 1.193 204 Y HN 0.436 nan 8.280 nan 0.000 0.452 205 Y N 1.322 121.567 120.300 -0.092 0.000 2.301 205 Y HA 0.640 5.191 4.550 0.002 0.000 0.325 205 Y C 0.693 176.473 175.900 -0.199 0.000 1.203 205 Y CA -1.595 56.347 58.100 -0.264 0.000 1.255 205 Y CB 1.252 39.318 38.460 -0.658 0.000 1.232 205 Y HN 0.688 nan 8.280 nan 0.000 0.501 206 G N 1.755 110.715 108.800 0.268 0.000 2.660 206 G HA2 0.576 4.537 3.960 0.002 0.000 0.294 206 G HA3 0.576 4.537 3.960 0.002 0.000 0.294 206 G C -1.223 174.047 174.900 0.617 0.000 1.369 206 G CA -1.177 44.245 45.100 0.536 0.000 0.912 206 G HN 0.459 nan 8.290 nan 0.000 0.479 207 M N 0.680 120.559 119.600 0.464 0.000 2.241 207 M HA 0.413 4.894 4.480 0.002 0.000 0.335 207 M C -0.110 176.041 176.300 -0.249 0.000 1.122 207 M CA 0.070 55.383 55.300 0.022 0.000 1.164 207 M CB 1.412 33.944 32.600 -0.113 0.000 1.459 207 M HN 0.412 nan 8.290 nan 0.000 0.461 208 I N 1.424 121.575 120.570 -0.698 0.000 2.646 208 I HA 0.622 4.793 4.170 0.002 0.000 0.299 208 I C -1.683 173.751 176.117 -1.139 0.000 1.036 208 I CA -0.658 60.127 61.300 -0.859 0.000 1.074 208 I CB 1.457 39.006 38.000 -0.752 0.000 1.258 208 I HN 0.541 nan 8.210 nan 0.000 0.430 209 F N 4.875 124.660 119.950 -0.275 0.000 2.613 209 F HA 0.555 5.084 4.527 0.003 0.000 0.310 209 F C -2.423 173.343 175.800 -0.057 0.000 1.085 209 F CA -2.159 55.755 58.000 -0.142 0.000 0.945 209 F CB 1.165 40.112 39.000 -0.088 0.000 1.298 209 F HN 0.205 nan 8.300 nan 0.000 0.455 210 P HA 0.021 nan 4.420 nan 0.000 0.270 210 P C -0.582 176.779 177.300 0.103 0.000 1.223 210 P CA -0.420 62.767 63.100 0.147 0.000 0.785 210 P CB 0.485 32.236 31.700 0.085 0.000 0.923 211 K N 2.887 123.308 120.400 0.036 0.000 2.530 211 K HA -0.067 4.254 4.320 0.002 0.000 0.280 211 K C 0.511 177.115 176.600 0.007 0.000 1.004 211 K CA 0.865 57.156 56.287 0.007 0.000 1.071 211 K CB -0.891 31.589 32.500 -0.034 0.000 0.876 211 K HN 0.509 nan 8.250 nan 0.000 0.487 212 N N 0.006 118.707 118.700 0.001 0.000 2.747 212 N HA -0.202 4.539 4.740 0.002 0.000 0.249 212 N C -0.356 175.136 175.510 -0.031 0.000 1.107 212 N CA 0.965 54.005 53.050 -0.017 0.000 0.707 212 N CB -1.283 37.195 38.487 -0.016 0.000 1.054 212 N HN 0.555 nan 8.380 nan 0.000 0.555 213 S N -0.060 115.617 115.700 -0.038 0.000 2.549 213 S HA 0.112 4.584 4.470 0.002 0.000 0.279 213 S C 1.210 175.725 174.600 -0.143 0.000 1.321 213 S CA -0.164 57.995 58.200 -0.069 0.000 1.054 213 S CB 0.846 64.017 63.200 -0.049 0.000 0.899 213 S HN 0.201 nan 8.310 nan 0.000 0.497 214 E N 3.545 123.681 120.200 -0.107 0.000 2.502 214 E HA 0.043 4.395 4.350 0.002 0.000 0.194 214 E C 1.175 177.682 176.600 -0.154 0.000 1.062 214 E CA 0.198 56.529 56.400 -0.113 0.000 0.867 214 E CB -0.027 29.635 29.700 -0.064 0.000 0.888 214 E HN 0.683 nan 8.360 nan 0.000 0.510 215 L N 0.563 121.653 121.223 -0.221 0.000 2.270 215 L HA -0.054 4.288 4.340 0.002 0.000 0.210 215 L C 2.496 179.074 176.870 -0.487 0.000 1.104 215 L CA 0.618 55.306 54.840 -0.253 0.000 0.804 215 L CB -0.235 41.758 42.059 -0.111 0.000 0.937 215 L HN 0.031 nan 8.230 nan 0.000 0.450 216 K N 1.011 120.912 120.400 -0.832 0.000 2.020 216 K HA -0.246 4.075 4.320 0.002 0.000 0.212 216 K C 2.155 178.543 176.600 -0.352 0.000 1.050 216 K CA 1.790 57.525 56.287 -0.920 0.000 0.929 216 K CB -0.117 31.966 32.500 -0.694 0.000 0.714 216 K HN 0.265 nan 8.250 nan 0.000 0.443 217 A N 1.246 123.931 122.820 -0.225 0.000 1.902 217 A HA -0.191 4.130 4.320 0.002 0.000 0.217 217 A C 1.922 179.459 177.584 -0.078 0.000 1.181 217 A CA 1.839 53.811 52.037 -0.109 0.000 0.623 217 A CB -0.381 18.570 19.000 -0.082 0.000 0.818 217 A HN 0.354 nan 8.150 nan 0.000 0.443 218 K N -0.512 119.833 120.400 -0.092 0.000 2.057 218 K HA -0.068 4.254 4.320 0.002 0.000 0.207 218 K C 1.811 178.398 176.600 -0.022 0.000 1.049 218 K CA 1.420 57.678 56.287 -0.049 0.000 0.931 218 K CB -0.352 32.120 32.500 -0.045 0.000 0.714 218 K HN 0.291 nan 8.250 nan 0.000 0.440 219 V N 1.969 121.866 119.914 -0.028 0.000 2.427 219 V HA -0.225 3.896 4.120 0.002 0.000 0.248 219 V C 1.567 177.705 176.094 0.074 0.000 1.051 219 V CA 1.804 64.140 62.300 0.060 0.000 1.048 219 V CB -0.398 31.555 31.823 0.217 0.000 0.666 219 V HN 0.281 nan 8.190 nan 0.000 0.456 220 D N -0.258 120.173 120.400 0.051 0.000 2.144 220 D HA -0.168 4.474 4.640 0.002 0.000 0.200 220 D C 2.191 178.520 176.300 0.048 0.000 0.978 220 D CA 1.405 55.446 54.000 0.068 0.000 0.833 220 D CB -0.084 40.746 40.800 0.049 0.000 0.961 220 D HN 0.498 nan 8.370 nan 0.000 0.470 221 E N 1.107 121.322 120.200 0.025 0.000 2.072 221 E HA -0.065 4.287 4.350 0.002 0.000 0.191 221 E C 1.868 178.487 176.600 0.030 0.000 0.985 221 E CA 1.455 57.868 56.400 0.021 0.000 0.801 221 E CB -0.350 29.355 29.700 0.008 0.000 0.750 221 E HN 0.117 nan 8.360 nan 0.000 0.452 222 A N 0.626 123.465 122.820 0.032 0.000 1.902 222 A HA -0.112 4.209 4.320 0.002 0.000 0.217 222 A C 2.218 179.834 177.584 0.053 0.000 1.181 222 A CA 1.511 53.569 52.037 0.036 0.000 0.623 222 A CB -0.861 18.155 19.000 0.026 0.000 0.818 222 A HN 0.395 nan 8.150 nan 0.000 0.443 223 L N 0.002 121.266 121.223 0.068 0.000 2.012 223 L HA -0.173 4.169 4.340 0.002 0.000 0.210 223 L C 2.229 179.148 176.870 0.081 0.000 1.073 223 L CA 2.329 57.227 54.840 0.096 0.000 0.748 223 L CB -0.554 41.583 42.059 0.129 0.000 0.891 223 L HN 0.355 nan 8.230 nan 0.000 0.431 224 K N -0.521 119.914 120.400 0.058 0.000 2.032 224 K HA -0.225 4.096 4.320 0.002 0.000 0.209 224 K C 2.114 178.739 176.600 0.041 0.000 1.048 224 K CA 1.500 57.809 56.287 0.037 0.000 0.927 224 K CB -0.561 31.956 32.500 0.027 0.000 0.712 224 K HN 0.471 nan 8.250 nan 0.000 0.441 225 N N 1.244 119.971 118.700 0.044 0.000 2.036 225 N HA -0.180 4.561 4.740 0.002 0.000 0.195 225 N C 1.759 177.307 175.510 0.063 0.000 1.037 225 N CA 1.623 54.701 53.050 0.046 0.000 0.855 225 N CB -0.109 38.403 38.487 0.040 0.000 1.033 225 N HN -0.040 nan 8.380 nan 0.000 0.423 226 V N 1.565 121.528 119.914 0.082 0.000 2.343 226 V HA -0.185 3.937 4.120 0.002 0.000 0.247 226 V C 2.487 178.678 176.094 0.161 0.000 1.051 226 V CA 1.237 63.610 62.300 0.121 0.000 1.036 226 V CB -0.328 31.576 31.823 0.134 0.000 0.654 226 V HN 0.279 nan 8.190 nan 0.000 0.451 227 I N 0.336 120.982 120.570 0.127 0.000 2.163 227 I HA -0.208 3.963 4.170 0.002 0.000 0.240 227 I C 2.335 178.491 176.117 0.066 0.000 1.081 227 I CA 1.468 62.814 61.300 0.076 0.000 1.353 227 I CB -0.505 37.458 38.000 -0.062 0.000 1.054 227 I HN 0.333 nan 8.210 nan 0.000 0.407 228 N N 0.610 119.339 118.700 0.048 0.000 2.223 228 N HA -0.157 4.584 4.740 0.002 0.000 0.185 228 N C 1.939 177.481 175.510 0.053 0.000 1.016 228 N CA 1.755 54.828 53.050 0.039 0.000 0.863 228 N CB -0.403 38.103 38.487 0.030 0.000 0.983 228 N HN 0.399 nan 8.380 nan 0.000 0.429 229 S N -1.337 114.404 115.700 0.068 0.000 2.527 229 S HA 0.193 4.664 4.470 0.002 0.000 0.222 229 S C 1.510 176.159 174.600 0.081 0.000 0.985 229 S CA 0.783 59.023 58.200 0.067 0.000 0.921 229 S CB 0.123 63.363 63.200 0.067 0.000 0.772 229 S HN 0.435 nan 8.310 nan 0.000 0.529 230 G N 1.281 110.144 108.800 0.105 0.000 2.175 230 G HA2 -0.327 3.635 3.960 0.002 0.000 0.244 230 G HA3 -0.327 3.635 3.960 0.002 0.000 0.244 230 G C 0.801 175.799 174.900 0.163 0.000 0.982 230 G CA 0.561 45.737 45.100 0.127 0.000 0.641 230 G HN 0.568 nan 8.290 nan 0.000 0.527 231 K N 0.176 120.673 120.400 0.162 0.000 2.025 231 K HA 0.031 4.352 4.320 0.002 0.000 0.207 231 K C 1.926 178.660 176.600 0.223 0.000 1.049 231 K CA 1.959 58.342 56.287 0.160 0.000 0.933 231 K CB -0.630 31.944 32.500 0.123 0.000 0.714 231 K HN 0.513 nan 8.250 nan 0.000 0.438 232 Y N 1.024 121.414 120.300 0.151 0.000 2.102 232 Y HA -0.311 4.240 4.550 0.003 0.000 0.280 232 Y C 1.957 178.052 175.900 0.325 0.000 1.178 232 Y CA 2.660 60.901 58.100 0.235 0.000 1.146 232 Y CB -0.578 38.018 38.460 0.226 0.000 0.968 232 Y HN 0.132 nan 8.280 nan 0.000 0.504 233 T N 0.184 115.023 114.554 0.476 0.000 2.788 233 T HA -0.181 4.171 4.350 0.002 0.000 0.268 233 T C 1.586 176.473 174.700 0.311 0.000 1.044 233 T CA 1.608 63.936 62.100 0.381 0.000 1.139 233 T CB -0.240 68.783 68.868 0.257 0.000 0.867 233 T HN 0.470 nan 8.240 nan 0.000 0.454 234 E N 0.486 120.828 120.200 0.238 0.000 2.038 234 E HA -0.104 4.247 4.350 0.002 0.000 0.195 234 E C 2.165 178.895 176.600 0.217 0.000 1.000 234 E CA 1.115 57.627 56.400 0.188 0.000 0.803 234 E CB -0.259 29.522 29.700 0.135 0.000 0.750 234 E HN 0.471 nan 8.360 nan 0.000 0.448 235 I N 0.028 120.738 120.570 0.232 0.000 2.226 235 I HA -0.294 3.877 4.170 0.002 0.000 0.245 235 I C 2.362 178.824 176.117 0.574 0.000 1.100 235 I CA 1.168 62.649 61.300 0.302 0.000 1.374 235 I CB -0.299 37.765 38.000 0.106 0.000 1.057 235 I HN 0.170 nan 8.210 nan 0.000 0.413 236 Y N 1.838 122.418 120.300 0.467 0.000 2.145 236 Y HA -0.269 4.283 4.550 0.003 0.000 0.286 236 Y C 2.574 178.773 175.900 0.498 0.000 1.145 236 Y CA 1.720 60.200 58.100 0.633 0.000 1.148 236 Y CB -0.045 38.655 38.460 0.400 0.000 0.981 236 Y HN -0.041 nan 8.280 nan 0.000 0.507 237 K N 0.285 121.005 120.400 0.534 0.000 2.057 237 K HA -0.236 4.085 4.320 0.002 0.000 0.207 237 K C 2.221 178.907 176.600 0.144 0.000 1.049 237 K CA 1.614 58.097 56.287 0.327 0.000 0.931 237 K CB -0.209 32.436 32.500 0.243 0.000 0.714 237 K HN 0.282 nan 8.250 nan 0.000 0.440 238 K N 0.117 120.568 120.400 0.084 0.000 2.063 238 K HA -0.193 4.128 4.320 0.002 0.000 0.208 238 K C 1.589 177.969 176.600 -0.366 0.000 1.048 238 K CA 1.701 57.889 56.287 -0.166 0.000 0.928 238 K CB -0.095 32.260 32.500 -0.242 0.000 0.713 238 K HN 0.207 nan 8.250 nan 0.000 0.442 239 W N -0.976 120.240 121.300 -0.140 0.000 2.704 239 W HA 0.133 4.795 4.660 0.002 0.000 0.266 239 W C 1.234 177.249 176.519 -0.840 0.000 1.266 239 W CA -0.147 56.894 57.345 -0.506 0.000 1.377 239 W CB 0.236 29.308 29.460 -0.646 0.000 1.082 239 W HN -0.010 nan 8.180 nan 0.000 0.608 240 F N -0.944 118.993 119.950 -0.022 0.000 2.728 240 F HA 0.390 4.919 4.527 0.002 0.000 0.314 240 F C 1.864 177.646 175.800 -0.030 0.000 1.094 240 F CA 0.432 58.359 58.000 -0.123 0.000 1.217 240 F CB 0.045 38.796 39.000 -0.415 0.000 1.056 240 F HN -0.061 nan 8.300 nan 0.000 0.577 241 G N 1.462 110.340 108.800 0.129 0.000 2.155 241 G HA2 -0.311 3.651 3.960 0.002 0.000 0.257 241 G HA3 -0.311 3.651 3.960 0.002 0.000 0.257 241 G C 0.207 175.195 174.900 0.146 0.000 0.983 241 G CA 0.775 45.936 45.100 0.102 0.000 0.676 241 G HN 0.504 nan 8.290 nan 0.000 0.528 242 K N -0.940 119.603 120.400 0.239 0.000 2.533 242 K HA 0.678 5.000 4.320 0.002 0.000 0.272 242 K C -0.740 176.060 176.600 0.334 0.000 0.985 242 K CA -1.241 55.187 56.287 0.235 0.000 0.876 242 K CB 1.598 34.218 32.500 0.201 0.000 1.452 242 K HN -0.048 nan 8.250 nan 0.000 0.439 243 E N 2.306 122.629 120.200 0.205 0.000 2.392 243 E HA 0.153 4.504 4.350 0.002 0.000 0.264 243 E C -2.032 174.581 176.600 0.022 0.000 1.024 243 E CA -1.460 55.023 56.400 0.138 0.000 0.903 243 E CB 0.499 30.241 29.700 0.069 0.000 0.963 243 E HN 0.435 nan 8.360 nan 0.000 0.432 244 P HA 0.142 nan 4.420 nan 0.000 0.276 244 P C -0.742 176.382 177.300 -0.292 0.000 1.244 244 P CA -0.327 62.344 63.100 -0.715 0.000 0.801 244 P CB 0.796 31.926 31.700 -0.950 0.000 1.006 245 K N 2.151 122.395 120.400 -0.260 0.000 2.257 245 K HA 0.258 4.580 4.320 0.002 0.000 0.270 245 K C 1.154 177.659 176.600 -0.159 0.000 1.098 245 K CA -0.345 55.850 56.287 -0.154 0.000 0.943 245 K CB 0.209 32.642 32.500 -0.112 0.000 1.316 245 K HN 0.382 nan 8.250 nan 0.000 0.447 246 L N 1.611 122.749 121.223 -0.141 0.000 2.362 246 L HA -0.188 4.153 4.340 0.002 0.000 0.219 246 L C 1.689 178.492 176.870 -0.113 0.000 1.134 246 L CA 0.845 55.594 54.840 -0.153 0.000 0.807 246 L CB -0.443 41.530 42.059 -0.144 0.000 0.927 246 L HN 0.618 nan 8.230 nan 0.000 0.447 247 D N 0.139 120.489 120.400 -0.083 0.000 2.310 247 D HA -0.202 4.440 4.640 0.002 0.000 0.212 247 D C 1.909 178.179 176.300 -0.050 0.000 0.965 247 D CA 0.820 54.783 54.000 -0.061 0.000 0.879 247 D CB -0.230 40.542 40.800 -0.046 0.000 0.921 247 D HN 0.246 nan 8.370 nan 0.000 0.510 248 R N -0.139 120.329 120.500 -0.052 0.000 2.241 248 R HA 0.094 4.436 4.340 0.002 0.000 0.224 248 R C 1.663 177.981 176.300 0.029 0.000 1.101 248 R CA 0.578 56.683 56.100 0.008 0.000 0.995 248 R CB -0.164 30.115 30.300 -0.035 0.000 0.870 248 R HN 0.312 nan 8.270 nan 0.000 0.463 249 L N 0.123 121.319 121.223 -0.045 0.000 2.607 249 L HA 0.110 4.451 4.340 0.002 0.000 0.228 249 L C 1.002 177.822 176.870 -0.084 0.000 1.123 249 L CA 0.289 55.097 54.840 -0.054 0.000 0.890 249 L CB 0.183 42.194 42.059 -0.080 0.000 1.103 249 L HN -0.055 nan 8.230 nan 0.000 0.468 250 K N -0.164 120.182 120.400 -0.090 0.000 2.506 250 K HA 0.234 4.556 4.320 0.002 0.000 0.204 250 K C 0.380 176.914 176.600 -0.109 0.000 1.045 250 K CA -0.100 56.134 56.287 -0.088 0.000 1.074 250 K CB 0.762 33.225 32.500 -0.062 0.000 0.842 250 K HN 0.159 nan 8.250 nan 0.000 0.514 251 Q N 0.000 119.701 119.800 -0.165 0.000 2.315 251 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 251 Q CA 0.000 55.699 55.803 -0.174 0.000 1.022 251 Q CB 0.000 28.617 28.738 -0.201 0.000 1.108 251 Q HN 0.000 nan 8.270 nan 0.000 0.481