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 3igj_1_C DATA FIRST_RESID 0 DATA SEQUENCE AXKTEKDKXL AGEXYIADDE ELVADRVEAK RLTRLYNEAV ETGDERRFTL DATA SEQUENCE LNQLLGSSAD GKAQINPDFR CDYGYNIHVG KSFFANFNCV ILDVCEVRIG DATA SEQUENCE DHCXFAPGVH IYTATHPLHP VERNSGKEYG KPVKIGNNVW VGGGAIINPG DATA SEQUENCE VSIGDNAVIA SGAVVTKDVP NNVVVGGNPA KVIKTIEE 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.584 177.584 -0.000 0.000 1.274 0 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 0 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 3 T N 0.081 114.638 114.554 0.005 0.000 2.897 3 T HA 0.305 4.654 4.350 -0.000 0.000 0.278 3 T C 0.988 175.705 174.700 0.027 0.000 0.981 3 T CA -0.618 61.491 62.100 0.015 0.000 0.973 3 T CB 1.215 70.087 68.868 0.007 0.000 1.092 3 T HN 0.526 nan 8.240 nan 0.000 0.543 4 E N 0.413 120.643 120.200 0.050 0.000 2.085 4 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 4 E C 1.963 178.586 176.600 0.037 0.000 0.994 4 E CA 1.312 57.766 56.400 0.091 0.000 0.801 4 E CB -0.363 29.421 29.700 0.140 0.000 0.743 4 E HN 0.807 nan 8.360 nan 0.000 0.453 5 K N 0.784 121.177 120.400 -0.011 0.000 2.113 5 K HA -0.194 4.126 4.320 -0.000 0.000 0.208 5 K C 1.484 178.018 176.600 -0.110 0.000 1.047 5 K CA 1.746 57.975 56.287 -0.098 0.000 0.928 5 K CB 0.084 32.538 32.500 -0.076 0.000 0.716 5 K HN -0.031 nan 8.250 nan 0.000 0.446 6 D N 0.786 121.152 120.400 -0.056 0.000 2.117 6 D HA -0.079 4.561 4.640 -0.000 0.000 0.198 6 D C 0.501 176.780 176.300 -0.035 0.000 0.982 6 D CA 1.009 54.980 54.000 -0.047 0.000 0.828 6 D CB 0.025 40.809 40.800 -0.026 0.000 0.967 6 D HN 0.297 nan 8.370 nan 0.000 0.464 10 A N 0.463 123.271 122.820 -0.020 0.000 2.238 10 A HA 0.482 4.802 4.320 -0.000 0.000 0.208 10 A C 1.668 179.277 177.584 0.042 0.000 1.177 10 A CA 1.121 53.164 52.037 0.010 0.000 0.804 10 A CB -0.364 18.641 19.000 0.009 0.000 0.823 10 A HN 0.784 nan 8.150 nan 0.000 0.482 11 G N -0.561 108.279 108.800 0.067 0.000 2.143 11 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.249 11 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.249 11 G C -0.011 174.992 174.900 0.172 0.000 0.981 11 G CA 0.551 45.736 45.100 0.142 0.000 0.665 11 G HN 0.632 nan 8.290 nan 0.000 0.528 15 I N 3.354 123.975 120.570 0.085 0.000 2.322 15 I HA 0.415 4.585 4.170 -0.000 0.000 0.292 15 I C 1.212 177.382 176.117 0.088 0.000 1.060 15 I CA -0.001 61.305 61.300 0.010 0.000 1.309 15 I CB 1.469 39.502 38.000 0.054 0.000 1.415 15 I HN 0.975 nan 8.210 nan 0.000 0.492 16 A N 4.674 127.468 122.820 -0.044 0.000 1.940 16 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 16 A C 1.541 179.223 177.584 0.164 0.000 1.176 16 A CA 1.565 53.670 52.037 0.114 0.000 0.631 16 A CB -0.245 18.771 19.000 0.026 0.000 0.814 16 A HN 0.702 nan 8.150 nan 0.000 0.446 17 D N -0.053 120.404 120.400 0.095 0.000 2.325 17 D HA 0.103 4.743 4.640 -0.000 0.000 0.225 17 D C -0.197 176.156 176.300 0.090 0.000 1.096 17 D CA -0.077 53.974 54.000 0.084 0.000 0.844 17 D CB -0.421 40.409 40.800 0.050 0.000 0.925 17 D HN 0.472 nan 8.370 nan 0.000 0.513 18 D N 1.218 121.687 120.400 0.115 0.000 2.662 18 D HA -0.112 4.528 4.640 -0.000 0.000 0.233 18 D C 1.326 177.687 176.300 0.101 0.000 1.129 18 D CA 0.556 54.621 54.000 0.108 0.000 0.851 18 D CB 0.745 41.626 40.800 0.134 0.000 1.152 18 D HN 0.065 nan 8.370 nan 0.000 0.507 19 E N 2.718 122.964 120.200 0.076 0.000 2.130 19 E HA -0.283 4.067 4.350 -0.000 0.000 0.196 19 E C 1.461 178.110 176.600 0.081 0.000 0.998 19 E CA 1.015 57.456 56.400 0.069 0.000 0.806 19 E CB 0.087 29.817 29.700 0.051 0.000 0.738 19 E HN 0.714 nan 8.360 nan 0.000 0.459 20 E N 0.886 121.136 120.200 0.084 0.000 2.072 20 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 20 E C 2.171 178.856 176.600 0.141 0.000 0.985 20 E CA 0.580 57.035 56.400 0.091 0.000 0.801 20 E CB 0.048 29.789 29.700 0.068 0.000 0.750 20 E HN 0.219 nan 8.360 nan 0.000 0.452 21 L N 0.393 121.717 121.223 0.168 0.000 2.093 21 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 21 L C 2.540 179.560 176.870 0.251 0.000 1.085 21 L CA 0.541 55.544 54.840 0.271 0.000 0.755 21 L CB -0.269 41.959 42.059 0.281 0.000 0.904 21 L HN 0.106 nan 8.230 nan 0.000 0.435 22 V N 0.264 120.273 119.914 0.158 0.000 2.343 22 V HA -0.285 3.835 4.120 -0.000 0.000 0.247 22 V C 2.731 178.870 176.094 0.075 0.000 1.051 22 V CA 1.866 64.225 62.300 0.098 0.000 1.036 22 V CB -0.828 31.039 31.823 0.073 0.000 0.654 22 V HN 0.481 nan 8.190 nan 0.000 0.451 23 A N -0.433 122.441 122.820 0.090 0.000 1.968 23 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 23 A C 1.961 179.602 177.584 0.095 0.000 1.169 23 A CA 1.714 53.797 52.037 0.076 0.000 0.638 23 A CB -0.516 18.528 19.000 0.073 0.000 0.812 23 A HN 0.513 nan 8.150 nan 0.000 0.446 24 D N -0.243 120.253 120.400 0.160 0.000 2.117 24 D HA -0.111 4.528 4.640 -0.000 0.000 0.197 24 D C 2.213 178.553 176.300 0.066 0.000 0.987 24 D CA 1.064 55.200 54.000 0.226 0.000 0.829 24 D CB -0.275 40.813 40.800 0.480 0.000 0.961 24 D HN 0.413 nan 8.370 nan 0.000 0.460 25 R N 0.160 120.632 120.500 -0.046 0.000 2.092 25 R HA -0.032 4.308 4.340 -0.000 0.000 0.231 25 R C 2.325 178.555 176.300 -0.115 0.000 1.119 25 R CA 0.509 56.470 56.100 -0.231 0.000 0.970 25 R CB -0.321 29.811 30.300 -0.279 0.000 0.864 25 R HN 0.107 nan 8.270 nan 0.000 0.440 26 V N 1.253 121.142 119.914 -0.041 0.000 2.358 26 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 26 V C 2.376 178.465 176.094 -0.009 0.000 1.047 26 V CA 1.611 63.898 62.300 -0.021 0.000 1.035 26 V CB -0.401 31.423 31.823 0.002 0.000 0.658 26 V HN 0.325 nan 8.190 nan 0.000 0.452 27 E N 0.112 120.319 120.200 0.013 0.000 2.077 27 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 27 E C 2.329 178.937 176.600 0.014 0.000 0.989 27 E CA 1.445 57.862 56.400 0.029 0.000 0.800 27 E CB -0.129 29.609 29.700 0.063 0.000 0.746 27 E HN 0.551 nan 8.360 nan 0.000 0.452 28 A N 1.478 124.288 122.820 -0.018 0.000 1.902 28 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 28 A C 2.072 179.632 177.584 -0.040 0.000 1.181 28 A CA 1.708 53.718 52.037 -0.045 0.000 0.623 28 A CB -0.352 18.564 19.000 -0.139 0.000 0.818 28 A HN 0.123 nan 8.150 nan 0.000 0.443 29 K N -0.618 119.747 120.400 -0.057 0.000 2.032 29 K HA -0.150 4.170 4.320 -0.000 0.000 0.209 29 K C 2.334 178.932 176.600 -0.003 0.000 1.048 29 K CA 1.617 57.880 56.287 -0.040 0.000 0.927 29 K CB -0.225 32.245 32.500 -0.050 0.000 0.712 29 K HN 0.400 nan 8.250 nan 0.000 0.441 30 R N 0.449 120.952 120.500 0.005 0.000 2.081 30 R HA -0.142 4.198 4.340 -0.000 0.000 0.235 30 R C 2.353 178.676 176.300 0.038 0.000 1.131 30 R CA 1.111 57.223 56.100 0.020 0.000 0.960 30 R CB -0.410 29.902 30.300 0.021 0.000 0.856 30 R HN 0.137 nan 8.270 nan 0.000 0.436 31 L N 0.620 121.870 121.223 0.046 0.000 2.131 31 L HA -0.048 4.292 4.340 -0.000 0.000 0.206 31 L C 1.931 178.869 176.870 0.114 0.000 1.087 31 L CA 1.870 56.753 54.840 0.071 0.000 0.767 31 L CB -0.595 41.503 42.059 0.064 0.000 0.917 31 L HN 0.005 nan 8.230 nan 0.000 0.441 32 T N -0.162 114.453 114.554 0.101 0.000 2.720 32 T HA -0.239 4.111 4.350 -0.000 0.000 0.268 32 T C 1.995 176.792 174.700 0.162 0.000 1.037 32 T CA 1.740 63.937 62.100 0.161 0.000 1.144 32 T CB -0.259 68.658 68.868 0.082 0.000 0.864 32 T HN 0.350 nan 8.240 nan 0.000 0.444 33 R N 0.488 121.039 120.500 0.086 0.000 2.091 33 R HA -0.057 4.283 4.340 -0.000 0.000 0.238 33 R C 2.357 178.689 176.300 0.053 0.000 1.136 33 R CA 1.291 57.425 56.100 0.057 0.000 0.959 33 R CB -0.433 29.885 30.300 0.029 0.000 0.856 33 R HN 0.377 nan 8.270 nan 0.000 0.437 34 L N -0.613 120.650 121.223 0.066 0.000 2.017 34 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 34 L C 2.432 179.328 176.870 0.043 0.000 1.073 34 L CA 1.548 56.416 54.840 0.048 0.000 0.745 34 L CB -0.748 41.347 42.059 0.060 0.000 0.894 34 L HN 0.270 nan 8.230 nan 0.000 0.432 35 Y N 1.276 121.584 120.300 0.013 0.000 2.081 35 Y HA -0.343 4.207 4.550 -0.000 0.000 0.280 35 Y C 2.613 178.514 175.900 0.001 0.000 1.163 35 Y CA 1.950 60.052 58.100 0.003 0.000 1.135 35 Y CB -0.186 38.292 38.460 0.030 0.000 0.970 35 Y HN 0.212 nan 8.280 nan 0.000 0.498 36 N N 0.601 119.232 118.700 -0.115 0.000 2.104 36 N HA -0.218 4.522 4.740 -0.000 0.000 0.190 36 N C 1.828 177.215 175.510 -0.205 0.000 1.024 36 N CA 1.686 54.637 53.050 -0.165 0.000 0.853 36 N CB -0.502 38.014 38.487 0.049 0.000 1.008 36 N HN 0.569 nan 8.380 nan 0.000 0.424 37 E N 0.532 120.656 120.200 -0.128 0.000 2.077 37 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 37 E C 1.768 178.274 176.600 -0.156 0.000 0.989 37 E CA 0.957 57.294 56.400 -0.105 0.000 0.800 37 E CB 0.004 29.670 29.700 -0.056 0.000 0.746 37 E HN 0.329 nan 8.360 nan 0.000 0.452 38 A N 0.652 123.338 122.820 -0.222 0.000 1.898 38 A HA -0.131 4.188 4.320 -0.000 0.000 0.216 38 A C 2.344 179.743 177.584 -0.309 0.000 1.181 38 A CA 1.420 53.318 52.037 -0.233 0.000 0.620 38 A CB -0.679 18.192 19.000 -0.215 0.000 0.819 38 A HN 0.249 nan 8.150 nan 0.000 0.442 39 V N -0.226 119.387 119.914 -0.502 0.000 2.379 39 V HA -0.185 3.934 4.120 -0.000 0.000 0.245 39 V C 2.228 178.197 176.094 -0.209 0.000 1.044 39 V CA 2.606 64.655 62.300 -0.418 0.000 1.036 39 V CB -0.377 31.115 31.823 -0.552 0.000 0.664 39 V HN 0.730 nan 8.190 nan 0.000 0.453 40 E N -0.027 120.073 120.200 -0.166 0.000 2.118 40 E HA -0.217 4.133 4.350 -0.000 0.000 0.195 40 E C 1.909 178.478 176.600 -0.052 0.000 0.992 40 E CA 1.887 58.249 56.400 -0.064 0.000 0.804 40 E CB -0.120 29.553 29.700 -0.046 0.000 0.741 40 E HN 0.837 nan 8.360 nan 0.000 0.458 41 T N -3.594 110.915 114.554 -0.075 0.000 3.144 41 T HA 0.262 4.612 4.350 -0.000 0.000 0.249 41 T C 1.190 175.860 174.700 -0.050 0.000 1.089 41 T CA 0.372 62.442 62.100 -0.050 0.000 0.989 41 T CB 0.637 69.476 68.868 -0.048 0.000 0.992 41 T HN 0.264 nan 8.240 nan 0.000 0.540 42 G N 1.480 110.237 108.800 -0.072 0.000 2.176 42 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.252 42 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.252 42 G C -0.308 174.555 174.900 -0.062 0.000 1.024 42 G CA 0.119 45.182 45.100 -0.061 0.000 0.755 42 G HN 0.735 nan 8.290 nan 0.000 0.507 43 D N -0.302 120.046 120.400 -0.088 0.000 2.345 43 D HA 0.281 4.921 4.640 -0.000 0.000 0.247 43 D C 1.368 177.627 176.300 -0.069 0.000 1.108 43 D CA -0.112 53.850 54.000 -0.063 0.000 0.894 43 D CB 0.945 41.710 40.800 -0.058 0.000 1.203 43 D HN 0.154 nan 8.370 nan 0.000 0.430 44 E N 2.810 123.007 120.200 -0.004 0.000 2.085 44 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 44 E C 1.433 178.065 176.600 0.054 0.000 0.994 44 E CA 1.333 57.770 56.400 0.060 0.000 0.801 44 E CB 0.076 29.837 29.700 0.102 0.000 0.743 44 E HN 0.282 nan 8.360 nan 0.000 0.453 45 R N 0.546 121.063 120.500 0.028 0.000 2.377 45 R HA -0.043 4.297 4.340 -0.000 0.000 0.207 45 R C 1.957 178.267 176.300 0.015 0.000 1.075 45 R CA 0.985 57.114 56.100 0.049 0.000 1.035 45 R CB -0.617 29.705 30.300 0.037 0.000 0.857 45 R HN 0.397 nan 8.270 nan 0.000 0.475 46 R N -0.843 119.588 120.500 -0.116 0.000 2.103 46 R HA -0.168 4.172 4.340 -0.000 0.000 0.242 46 R C 1.152 177.445 176.300 -0.013 0.000 1.142 46 R CA 1.763 57.772 56.100 -0.151 0.000 0.960 46 R CB -0.864 29.185 30.300 -0.417 0.000 0.858 46 R HN 0.137 nan 8.270 nan 0.000 0.439 47 F N 2.224 122.255 119.950 0.135 0.000 2.102 47 F HA -0.155 4.372 4.527 -0.000 0.000 0.298 47 F C 3.089 178.925 175.800 0.061 0.000 1.105 47 F CA 1.778 59.833 58.000 0.090 0.000 1.239 47 F CB -1.176 37.853 39.000 0.050 0.000 0.991 47 F HN 0.234 nan 8.300 nan 0.000 0.474 48 T N -0.316 114.378 114.554 0.232 0.000 2.788 48 T HA -0.164 4.186 4.350 -0.000 0.000 0.268 48 T C 2.009 176.773 174.700 0.107 0.000 1.044 48 T CA 1.360 63.544 62.100 0.141 0.000 1.139 48 T CB -0.637 68.297 68.868 0.110 0.000 0.867 48 T HN 0.289 nan 8.240 nan 0.000 0.454 49 L N -0.183 121.113 121.223 0.122 0.000 2.027 49 L HA 0.079 4.419 4.340 -0.000 0.000 0.206 49 L C 2.686 179.597 176.870 0.067 0.000 1.074 49 L CA 0.950 55.864 54.840 0.123 0.000 0.745 49 L CB -0.661 41.514 42.059 0.193 0.000 0.898 49 L HN 0.274 nan 8.230 nan 0.000 0.433 50 L N 0.357 121.592 121.223 0.021 0.000 2.079 50 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 50 L C 2.165 178.969 176.870 -0.110 0.000 1.081 50 L CA 1.726 56.423 54.840 -0.238 0.000 0.752 50 L CB -0.740 41.116 42.059 -0.337 0.000 0.896 50 L HN 0.279 nan 8.230 nan 0.000 0.433 51 N N -0.832 117.865 118.700 -0.005 0.000 2.459 51 N HA -0.120 4.620 4.740 -0.000 0.000 0.181 51 N C 1.597 177.111 175.510 0.008 0.000 1.046 51 N CA 0.642 53.695 53.050 0.005 0.000 0.904 51 N CB -0.111 38.399 38.487 0.038 0.000 0.964 51 N HN 0.490 nan 8.380 nan 0.000 0.444 52 Q N 0.075 119.885 119.800 0.017 0.000 2.331 52 Q HA 0.051 4.391 4.340 -0.000 0.000 0.203 52 Q C 1.885 177.901 176.000 0.027 0.000 0.944 52 Q CA 0.291 56.112 55.803 0.029 0.000 0.892 52 Q CB -0.075 28.689 28.738 0.042 0.000 0.983 52 Q HN 0.290 nan 8.270 nan 0.000 0.482 53 L N -0.104 121.114 121.223 -0.009 0.000 2.130 53 L HA 0.117 4.457 4.340 -0.000 0.000 0.200 53 L C 0.721 177.579 176.870 -0.019 0.000 1.075 53 L CA 1.008 55.842 54.840 -0.010 0.000 0.768 53 L CB -0.313 41.712 42.059 -0.056 0.000 0.933 53 L HN 0.014 nan 8.230 nan 0.000 0.451 54 L N -0.254 120.923 121.223 -0.077 0.000 2.439 54 L HA 0.220 4.560 4.340 -0.000 0.000 0.269 54 L C 1.841 178.659 176.870 -0.085 0.000 1.179 54 L CA 0.218 54.991 54.840 -0.112 0.000 0.828 54 L CB 0.376 42.330 42.059 -0.176 0.000 1.106 54 L HN 0.274 nan 8.230 nan 0.000 0.467 55 G N 1.335 110.027 108.800 -0.180 0.000 2.446 55 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.217 55 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.217 55 G C 0.437 175.325 174.900 -0.021 0.000 1.168 55 G CA 0.987 45.988 45.100 -0.166 0.000 0.771 55 G HN 0.684 nan 8.290 nan 0.000 0.551 56 S N -1.991 113.681 115.700 -0.046 0.000 2.565 56 S HA 0.587 5.057 4.470 -0.000 0.000 0.274 56 S C -0.866 173.724 174.600 -0.017 0.000 1.144 56 S CA 0.089 58.323 58.200 0.056 0.000 0.849 56 S CB 1.724 65.040 63.200 0.194 0.000 1.103 56 S HN 1.031 nan 8.310 nan 0.000 0.455 57 S N 0.558 116.244 115.700 -0.023 0.000 2.599 57 S HA 0.840 5.310 4.470 -0.000 0.000 0.287 57 S C 0.865 175.447 174.600 -0.029 0.000 1.105 57 S CA -0.490 57.681 58.200 -0.047 0.000 0.899 57 S CB 1.361 64.528 63.200 -0.055 0.000 1.100 57 S HN 1.803 nan 8.310 nan 0.000 0.482 58 A N 0.887 123.684 122.820 -0.038 0.000 2.014 58 A HA 0.080 4.400 4.320 -0.000 0.000 0.218 58 A C 1.273 178.833 177.584 -0.039 0.000 1.163 58 A CA 1.541 53.557 52.037 -0.034 0.000 0.652 58 A CB -0.665 18.310 19.000 -0.042 0.000 0.808 58 A HN 0.954 nan 8.150 nan 0.000 0.449 59 D N -4.061 116.311 120.400 -0.047 0.000 2.520 59 D HA 0.266 4.906 4.640 -0.000 0.000 0.223 59 D C 1.012 177.269 176.300 -0.072 0.000 1.186 59 D CA 0.694 54.659 54.000 -0.060 0.000 0.821 59 D CB -0.716 40.039 40.800 -0.074 0.000 1.072 59 D HN 0.691 nan 8.370 nan 0.000 0.518 60 G N 0.890 109.660 108.800 -0.051 0.000 2.168 60 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.257 60 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.257 60 G C 0.635 175.489 174.900 -0.076 0.000 0.997 60 G CA 0.466 45.543 45.100 -0.038 0.000 0.708 60 G HN 0.291 nan 8.290 nan 0.000 0.520 61 K N -0.130 120.205 120.400 -0.109 0.000 2.706 61 K HA 0.644 4.964 4.320 -0.000 0.000 0.203 61 K C 0.872 177.485 176.600 0.023 0.000 1.102 61 K CA 0.169 56.293 56.287 -0.272 0.000 1.058 61 K CB 0.323 32.609 32.500 -0.357 0.000 0.779 61 K HN 0.794 nan 8.250 nan 0.000 0.483 62 A N 0.851 123.756 122.820 0.142 0.000 2.498 62 A HA 0.147 4.467 4.320 -0.000 0.000 0.239 62 A C -0.216 177.526 177.584 0.262 0.000 1.068 62 A CA 0.332 52.479 52.037 0.183 0.000 0.766 62 A CB 0.151 19.236 19.000 0.140 0.000 1.003 62 A HN 0.327 nan 8.150 nan 0.000 0.497 63 Q N 1.237 121.131 119.800 0.157 0.000 2.400 63 Q HA 0.533 4.873 4.340 -0.000 0.000 0.255 63 Q C -1.241 174.665 176.000 -0.157 0.000 1.008 63 Q CA 0.074 55.950 55.803 0.121 0.000 0.841 63 Q CB 1.204 30.088 28.738 0.243 0.000 1.220 63 Q HN 0.700 nan 8.270 nan 0.000 0.474 64 I N 2.566 123.071 120.570 -0.109 0.000 2.439 64 I HA 0.285 4.455 4.170 -0.000 0.000 0.283 64 I C -0.312 175.761 176.117 -0.073 0.000 1.023 64 I CA -0.933 60.240 61.300 -0.212 0.000 1.100 64 I CB 1.523 39.344 38.000 -0.297 0.000 1.238 64 I HN 0.459 nan 8.210 nan 0.000 0.445 65 N N 7.624 126.190 118.700 -0.224 0.000 2.399 65 N HA 0.312 5.052 4.740 -0.000 0.000 0.250 65 N C -2.330 173.232 175.510 0.086 0.000 1.272 65 N CA -1.187 51.774 53.050 -0.148 0.000 0.928 65 N CB 0.587 38.771 38.487 -0.505 0.000 1.158 65 N HN 0.308 nan 8.380 nan 0.000 0.463 66 P HA 0.171 nan 4.420 nan 0.000 0.276 66 P C -1.036 176.447 177.300 0.306 0.000 1.244 66 P CA -0.260 62.968 63.100 0.213 0.000 0.801 66 P CB 0.775 32.555 31.700 0.133 0.000 1.006 67 D N 1.192 121.724 120.400 0.220 0.000 2.359 67 D HA 0.251 4.891 4.640 -0.000 0.000 0.230 67 D C -0.305 176.125 176.300 0.218 0.000 1.118 67 D CA -0.210 53.897 54.000 0.179 0.000 0.844 67 D CB 0.020 40.880 40.800 0.100 0.000 1.059 67 D HN 0.241 nan 8.370 nan 0.000 0.493 68 F N 3.234 123.262 119.950 0.129 0.000 2.459 68 F HA 0.295 4.822 4.527 -0.000 0.000 0.346 68 F C 0.355 176.188 175.800 0.055 0.000 1.128 68 F CA -0.077 57.984 58.000 0.103 0.000 1.268 68 F CB 0.531 39.615 39.000 0.140 0.000 1.161 68 F HN 0.106 nan 8.300 nan 0.000 0.583 69 R N 4.829 124.756 120.500 -0.956 0.000 2.651 69 R HA 0.637 4.977 4.340 -0.000 0.000 0.278 69 R C -1.626 174.117 176.300 -0.927 0.000 1.010 69 R CA -0.882 54.778 56.100 -0.735 0.000 0.896 69 R CB 1.459 31.549 30.300 -0.351 0.000 1.211 69 R HN 0.882 nan 8.270 nan 0.000 0.456 70 C N -1.190 117.761 119.300 -0.582 0.000 3.239 70 C HA 0.443 4.903 4.460 -0.000 0.000 0.317 70 C C 0.837 175.646 174.990 -0.301 0.000 1.310 70 C CA -0.893 57.887 59.018 -0.396 0.000 1.371 70 C CB 1.825 29.396 27.740 -0.281 0.000 1.714 70 C HN 0.798 nan 8.230 nan 0.000 0.473 71 D N 0.009 120.237 120.400 -0.287 0.000 2.078 71 D HA -0.034 4.606 4.640 -0.000 0.000 0.193 71 D C 1.173 177.015 176.300 -0.763 0.000 0.990 71 D CA 2.177 55.891 54.000 -0.477 0.000 0.827 71 D CB -0.049 40.536 40.800 -0.357 0.000 0.975 71 D HN 0.843 nan 8.370 nan 0.000 0.451 72 Y N -2.031 118.088 120.300 -0.303 0.000 2.652 72 Y HA 0.295 4.845 4.550 -0.000 0.000 0.275 72 Y C 1.964 177.562 175.900 -0.504 0.000 1.133 72 Y CA 0.390 58.165 58.100 -0.541 0.000 1.246 72 Y CB 0.690 38.536 38.460 -1.022 0.000 1.334 72 Y HN 0.103 nan 8.280 nan 0.000 0.493 73 G N 0.760 109.435 108.800 -0.208 0.000 2.900 73 G HA2 -0.459 3.501 3.960 -0.000 0.000 0.223 73 G HA3 -0.459 3.501 3.960 -0.000 0.000 0.223 73 G C 1.032 175.861 174.900 -0.118 0.000 1.293 73 G CA 0.738 45.775 45.100 -0.105 0.000 0.792 73 G HN 0.463 nan 8.290 nan 0.000 0.527 74 Y N 1.539 121.845 120.300 0.009 0.000 2.616 74 Y HA 0.366 4.916 4.550 -0.000 0.000 0.296 74 Y C 1.784 177.598 175.900 -0.143 0.000 1.154 74 Y CA 0.671 58.734 58.100 -0.061 0.000 1.325 74 Y CB -0.581 37.877 38.460 -0.003 0.000 1.007 74 Y HN 0.262 nan 8.280 nan 0.000 0.542 75 N N 0.809 119.511 118.700 0.003 0.000 2.322 75 N HA 0.162 4.902 4.740 -0.000 0.000 0.194 75 N C -0.504 174.890 175.510 -0.192 0.000 1.126 75 N CA 0.214 53.267 53.050 0.006 0.000 0.845 75 N CB 0.199 38.705 38.487 0.030 0.000 0.976 75 N HN 0.382 nan 8.380 nan 0.000 0.475 76 I N 1.234 121.588 120.570 -0.359 0.000 2.321 76 I HA 0.147 4.316 4.170 -0.000 0.000 0.291 76 I C -0.325 175.440 176.117 -0.587 0.000 0.998 76 I CA -0.444 60.665 61.300 -0.318 0.000 1.227 76 I CB 0.846 38.744 38.000 -0.171 0.000 1.368 76 I HN -0.044 nan 8.210 nan 0.000 0.466 77 H N 6.155 125.169 119.070 -0.094 0.000 2.906 77 H HA 0.415 4.971 4.556 -0.000 0.000 0.324 77 H C -0.768 174.455 175.328 -0.176 0.000 0.973 77 H CA -0.577 55.407 56.048 -0.107 0.000 1.321 77 H CB 1.985 31.712 29.762 -0.059 0.000 1.535 77 H HN 0.395 nan 8.280 nan 0.000 0.518 78 V N 1.020 120.838 119.914 -0.161 0.000 2.667 78 V HA 0.845 4.965 4.120 -0.000 0.000 0.308 78 V C 0.657 176.676 176.094 -0.126 0.000 1.048 78 V CA -0.547 61.592 62.300 -0.269 0.000 0.928 78 V CB 1.629 33.096 31.823 -0.594 0.000 1.004 78 V HN 0.740 nan 8.190 nan 0.000 0.444 79 G N 3.292 112.037 108.800 -0.093 0.000 2.485 79 G HA2 0.348 4.308 3.960 -0.000 0.000 0.260 79 G HA3 0.348 4.308 3.960 -0.000 0.000 0.260 79 G C -0.080 174.781 174.900 -0.065 0.000 1.459 79 G CA -0.732 44.335 45.100 -0.055 0.000 1.060 79 G HN 1.057 nan 8.290 nan 0.000 0.546 80 K N -1.052 119.282 120.400 -0.109 0.000 2.126 80 K HA 0.494 4.814 4.320 -0.000 0.000 0.257 80 K C 0.111 176.568 176.600 -0.239 0.000 1.007 80 K CA 0.137 56.328 56.287 -0.159 0.000 0.928 80 K CB 0.909 33.304 32.500 -0.175 0.000 1.013 80 K HN 0.308 nan 8.250 nan 0.000 0.473 81 S N 0.027 115.625 115.700 -0.169 0.000 3.559 81 S HA -0.211 4.259 4.470 -0.000 0.000 0.369 81 S C -0.405 174.185 174.600 -0.016 0.000 0.987 81 S CA 0.398 58.525 58.200 -0.121 0.000 1.187 81 S CB -1.663 61.398 63.200 -0.233 0.000 0.914 81 S HN 0.540 nan 8.310 nan 0.000 0.480 82 F N 1.746 121.630 119.950 -0.110 0.000 2.484 82 F HA 0.563 5.090 4.527 -0.000 0.000 0.360 82 F C -0.093 175.699 175.800 -0.014 0.000 1.101 82 F CA -0.645 57.289 58.000 -0.109 0.000 1.251 82 F CB 0.388 39.278 39.000 -0.183 0.000 1.132 82 F HN 0.220 nan 8.300 nan 0.000 0.570 83 F N 5.349 124.636 119.950 -1.105 0.000 2.547 83 F HA 0.729 5.256 4.527 -0.000 0.000 0.316 83 F C -1.468 173.691 175.800 -1.068 0.000 1.121 83 F CA -0.720 56.796 58.000 -0.807 0.000 0.911 83 F CB 1.332 40.100 39.000 -0.386 0.000 1.179 83 F HN 0.629 nan 8.300 nan 0.000 0.443 84 A N 5.363 127.263 122.820 -1.532 0.000 2.381 84 A HA 0.516 4.836 4.320 -0.000 0.000 0.299 84 A C -1.073 175.831 177.584 -1.133 0.000 1.049 84 A CA -0.785 50.673 52.037 -0.965 0.000 0.715 84 A CB 1.030 19.813 19.000 -0.362 0.000 1.222 84 A HN 0.771 nan 8.150 nan 0.000 0.428 85 N N 0.692 118.951 118.700 -0.735 0.000 2.385 85 N HA 0.443 5.183 4.740 -0.000 0.000 0.291 85 N C -0.256 175.118 175.510 -0.227 0.000 1.298 85 N CA -0.600 52.141 53.050 -0.516 0.000 0.955 85 N CB -0.073 38.362 38.487 -0.086 0.000 1.096 85 N HN 0.503 nan 8.380 nan 0.000 0.543 86 F N 1.101 121.078 119.950 0.044 0.000 2.607 86 F HA -0.019 4.508 4.527 -0.000 0.000 0.374 86 F C 1.287 177.147 175.800 0.100 0.000 1.104 86 F CA 0.415 58.455 58.000 0.068 0.000 1.296 86 F CB -0.389 38.653 39.000 0.070 0.000 1.085 86 F HN 0.519 nan 8.300 nan 0.000 0.584 87 N N 0.289 119.178 118.700 0.316 0.000 2.756 87 N HA -0.197 4.543 4.740 -0.000 0.000 0.248 87 N C -1.165 174.474 175.510 0.216 0.000 1.062 87 N CA -0.283 52.906 53.050 0.233 0.000 0.696 87 N CB -1.498 37.111 38.487 0.204 0.000 0.946 87 N HN 0.339 nan 8.380 nan 0.000 0.548 88 C N 0.700 120.152 119.300 0.253 0.000 2.536 88 C HA 0.519 4.979 4.460 -0.000 0.000 0.396 88 C C 1.120 176.116 174.990 0.010 0.000 1.279 88 C CA -0.633 58.528 59.018 0.237 0.000 2.148 88 C CB 0.738 28.724 27.740 0.409 0.000 2.584 88 C HN 0.194 nan 8.230 nan 0.000 0.579 89 V N 4.747 124.530 119.914 -0.219 0.000 2.448 89 V HA 0.473 4.593 4.120 -0.000 0.000 0.295 89 V C -0.152 175.778 176.094 -0.273 0.000 1.025 89 V CA -0.170 61.861 62.300 -0.449 0.000 0.859 89 V CB 1.332 32.654 31.823 -0.836 0.000 0.988 89 V HN 0.694 nan 8.190 nan 0.000 0.431 90 I N 5.905 126.334 120.570 -0.234 0.000 2.411 90 I HA 0.372 4.542 4.170 -0.000 0.000 0.284 90 I C -0.445 175.629 176.117 -0.071 0.000 1.012 90 I CA -0.399 60.861 61.300 -0.066 0.000 1.119 90 I CB 1.623 39.679 38.000 0.094 0.000 1.261 90 I HN 0.372 nan 8.210 nan 0.000 0.448 91 L N 6.408 127.643 121.223 0.021 0.000 2.356 91 L HA 0.171 4.511 4.340 -0.000 0.000 0.282 91 L C 0.148 177.053 176.870 0.059 0.000 1.132 91 L CA -0.404 54.457 54.840 0.036 0.000 0.923 91 L CB -0.137 41.978 42.059 0.093 0.000 1.278 91 L HN 0.625 nan 8.230 nan 0.000 0.436 92 D N 2.642 123.070 120.400 0.047 0.000 3.057 92 D HA -0.027 4.613 4.640 -0.000 0.000 0.246 92 D C 1.372 177.727 176.300 0.092 0.000 1.238 92 D CA -0.317 53.716 54.000 0.055 0.000 0.949 92 D CB 0.530 41.335 40.800 0.010 0.000 1.086 92 D HN 0.331 nan 8.370 nan 0.000 0.487 93 V N -1.316 118.662 119.914 0.106 0.000 2.407 93 V HA -0.087 4.033 4.120 -0.000 0.000 0.248 93 V C 0.767 176.799 176.094 -0.103 0.000 1.055 93 V CA 0.780 63.090 62.300 0.017 0.000 1.049 93 V CB -0.646 31.216 31.823 0.066 0.000 0.662 93 V HN 0.425 nan 8.190 nan 0.000 0.455 94 C N -0.244 119.041 119.300 -0.024 0.000 2.531 94 C HA 0.476 4.936 4.460 -0.000 0.000 0.369 94 C C 0.459 175.466 174.990 0.029 0.000 1.258 94 C CA -0.826 58.187 59.018 -0.008 0.000 1.876 94 C CB 1.272 29.022 27.740 0.017 0.000 2.256 94 C HN 0.647 nan 8.230 nan 0.000 0.510 95 E N 0.463 120.696 120.200 0.055 0.000 2.502 95 E HA 0.153 4.503 4.350 -0.000 0.000 0.261 95 E C -1.217 175.434 176.600 0.085 0.000 0.974 95 E CA 0.354 56.815 56.400 0.102 0.000 0.936 95 E CB 0.491 30.253 29.700 0.103 0.000 0.926 95 E HN 0.443 nan 8.360 nan 0.000 0.459 96 V N 6.534 126.503 119.914 0.091 0.000 2.326 96 V HA 0.268 4.388 4.120 -0.000 0.000 0.281 96 V C 0.145 176.287 176.094 0.081 0.000 1.015 96 V CA -0.521 61.821 62.300 0.070 0.000 0.823 96 V CB 1.201 33.052 31.823 0.047 0.000 1.009 96 V HN 0.558 nan 8.190 nan 0.000 0.436 97 R N 5.178 125.727 120.500 0.081 0.000 2.255 97 R HA 0.691 5.031 4.340 -0.000 0.000 0.326 97 R C -1.347 174.975 176.300 0.036 0.000 0.986 97 R CA -0.485 55.656 56.100 0.067 0.000 0.847 97 R CB 1.133 31.464 30.300 0.051 0.000 1.111 97 R HN 0.657 nan 8.270 nan 0.000 0.452 98 I N 3.433 123.994 120.570 -0.015 0.000 2.436 98 I HA 0.303 4.473 4.170 -0.000 0.000 0.289 98 I C 1.035 177.141 176.117 -0.018 0.000 1.010 98 I CA -0.709 60.577 61.300 -0.024 0.000 1.098 98 I CB 2.102 39.998 38.000 -0.174 0.000 1.266 98 I HN 0.721 nan 8.210 nan 0.000 0.434 99 G N 4.406 113.230 108.800 0.040 0.000 2.479 99 G HA2 0.124 4.084 3.960 -0.000 0.000 0.275 99 G HA3 0.124 4.084 3.960 -0.000 0.000 0.275 99 G C -0.406 174.520 174.900 0.043 0.000 1.421 99 G CA -0.382 44.745 45.100 0.045 0.000 1.059 99 G HN 0.570 nan 8.290 nan 0.000 0.535 100 D N -0.589 119.842 120.400 0.052 0.000 2.253 100 D HA 0.268 4.908 4.640 -0.000 0.000 0.249 100 D C 0.125 176.476 176.300 0.086 0.000 1.049 100 D CA -0.241 53.756 54.000 -0.004 0.000 0.929 100 D CB 0.602 41.395 40.800 -0.011 0.000 1.176 100 D HN 0.512 nan 8.370 nan 0.000 0.437 101 H N -1.474 117.643 119.070 0.077 0.000 2.791 101 H HA -0.166 4.390 4.556 -0.000 0.000 0.302 101 H C 0.004 175.385 175.328 0.088 0.000 1.198 101 H CA 0.153 56.236 56.048 0.059 0.000 1.145 101 H CB -1.778 28.003 29.762 0.032 0.000 1.385 101 H HN 0.320 nan 8.280 nan 0.000 0.409 105 A N 3.473 126.544 122.820 0.419 0.000 2.267 105 A HA 0.832 5.152 4.320 -0.000 0.000 0.271 105 A C -2.536 175.184 177.584 0.227 0.000 1.131 105 A CA -1.460 50.782 52.037 0.343 0.000 0.818 105 A CB -0.175 19.024 19.000 0.332 0.000 1.118 105 A HN 0.363 nan 8.150 nan 0.000 0.501 106 P HA 0.300 nan 4.420 nan 0.000 0.269 106 P C 0.737 178.138 177.300 0.168 0.000 1.209 106 P CA 1.734 64.962 63.100 0.213 0.000 0.776 106 P CB 0.547 32.414 31.700 0.280 0.000 0.876 107 G N 0.609 109.521 108.800 0.186 0.000 2.148 107 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.254 107 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.254 107 G C 0.141 175.133 174.900 0.152 0.000 0.981 107 G CA -0.149 45.052 45.100 0.168 0.000 0.670 107 G HN 0.518 nan 8.290 nan 0.000 0.528 108 V N 1.333 121.318 119.914 0.119 0.000 2.655 108 V HA 0.285 4.405 4.120 -0.000 0.000 0.300 108 V C 0.739 176.912 176.094 0.132 0.000 1.044 108 V CA 0.142 62.434 62.300 -0.013 0.000 1.095 108 V CB 0.814 32.484 31.823 -0.255 0.000 0.952 108 V HN 0.419 nan 8.190 nan 0.000 0.485 109 H N 4.749 123.656 119.070 -0.272 0.000 2.547 109 H HA 0.486 5.042 4.556 -0.000 0.000 0.342 109 H C -0.924 174.049 175.328 -0.591 0.000 1.048 109 H CA -1.018 54.795 56.048 -0.392 0.000 1.204 109 H CB 1.929 31.406 29.762 -0.475 0.000 1.493 109 H HN 0.372 nan 8.280 nan 0.000 0.511 110 I N 4.307 124.656 120.570 -0.368 0.000 2.355 110 I HA 0.141 4.311 4.170 -0.000 0.000 0.288 110 I C -0.895 175.078 176.117 -0.240 0.000 0.999 110 I CA -0.699 60.428 61.300 -0.290 0.000 1.163 110 I CB 0.517 38.487 38.000 -0.049 0.000 1.316 110 I HN 0.466 nan 8.210 nan 0.000 0.454 111 Y N 3.844 124.149 120.300 0.009 0.000 2.331 111 Y HA 0.325 4.875 4.550 -0.000 0.000 0.338 111 Y C 1.515 177.405 175.900 -0.017 0.000 0.976 111 Y CA -1.247 56.846 58.100 -0.011 0.000 1.137 111 Y CB 1.499 39.951 38.460 -0.012 0.000 1.172 111 Y HN 0.614 nan 8.280 nan 0.000 0.478 112 T N -1.595 113.037 114.554 0.130 0.000 3.022 112 T HA 0.493 4.843 4.350 -0.000 0.000 0.250 112 T C 0.741 175.439 174.700 -0.003 0.000 1.060 112 T CA 0.117 62.251 62.100 0.058 0.000 1.013 112 T CB 0.005 68.900 68.868 0.046 0.000 0.982 112 T HN 0.568 nan 8.240 nan 0.000 0.508 113 A N 1.023 123.835 122.820 -0.013 0.000 2.363 113 A HA 0.680 5.000 4.320 -0.000 0.000 0.270 113 A C 0.276 177.695 177.584 -0.274 0.000 1.121 113 A CA -0.326 51.632 52.037 -0.131 0.000 0.800 113 A CB 0.704 19.640 19.000 -0.108 0.000 1.052 113 A HN 0.355 nan 8.150 nan 0.000 0.493 114 T N 0.652 114.914 114.554 -0.487 0.000 2.681 114 T HA 0.626 4.976 4.350 -0.000 0.000 0.296 114 T C -1.318 172.922 174.700 -0.767 0.000 1.157 114 T CA -0.582 61.178 62.100 -0.567 0.000 1.025 114 T CB 0.996 69.594 68.868 -0.450 0.000 1.441 114 T HN 0.741 nan 8.240 nan 0.000 0.504 115 H N -0.071 118.881 119.070 -0.197 0.000 2.928 115 H HA 0.433 4.989 4.556 -0.000 0.000 0.371 115 H C -2.544 172.850 175.328 0.110 0.000 1.186 115 H CA -1.487 54.538 56.048 -0.038 0.000 1.134 115 H CB 1.441 31.180 29.762 -0.038 0.000 1.824 115 H HN 0.389 nan 8.280 nan 0.000 0.554 116 P HA 0.003 nan 4.420 nan 0.000 0.267 116 P C 0.777 178.159 177.300 0.137 0.000 1.200 116 P CA -0.107 63.140 63.100 0.246 0.000 0.772 116 P CB 0.929 32.744 31.700 0.193 0.000 0.855 117 L N 1.327 122.592 121.223 0.070 0.000 2.217 117 L HA -0.039 4.301 4.340 -0.000 0.000 0.211 117 L C 0.863 177.625 176.870 -0.180 0.000 1.107 117 L CA 1.305 56.098 54.840 -0.078 0.000 0.783 117 L CB -0.955 41.006 42.059 -0.164 0.000 0.919 117 L HN 0.458 nan 8.230 nan 0.000 0.442 118 H N -0.881 118.209 119.070 0.033 0.000 2.548 118 H HA 0.125 4.681 4.556 -0.000 0.000 0.331 118 H C -1.496 173.837 175.328 0.008 0.000 1.093 118 H CA -1.539 54.518 56.048 0.016 0.000 1.367 118 H CB 0.617 30.387 29.762 0.013 0.000 1.455 118 H HN -0.181 nan 8.280 nan 0.000 0.519 119 P HA -0.185 nan 4.420 nan 0.000 0.216 119 P C 1.279 178.600 177.300 0.036 0.000 1.153 119 P CA 0.731 63.854 63.100 0.037 0.000 0.848 119 P CB 0.321 32.038 31.700 0.029 0.000 0.787 120 V N 0.058 120.005 119.914 0.054 0.000 2.307 120 V HA -0.212 3.908 4.120 -0.000 0.000 0.245 120 V C 2.506 178.618 176.094 0.030 0.000 1.045 120 V CA 1.768 64.085 62.300 0.030 0.000 1.024 120 V CB -1.024 30.811 31.823 0.020 0.000 0.651 120 V HN 0.158 nan 8.190 nan 0.000 0.449 121 E N 0.099 120.331 120.200 0.053 0.000 2.077 121 E HA -0.270 4.080 4.350 -0.000 0.000 0.193 121 E C 2.453 179.085 176.600 0.054 0.000 0.989 121 E CA 1.353 57.784 56.400 0.052 0.000 0.800 121 E CB -0.079 29.664 29.700 0.072 0.000 0.746 121 E HN 0.437 nan 8.360 nan 0.000 0.452 122 R N 0.467 121.001 120.500 0.057 0.000 2.127 122 R HA -0.105 4.235 4.340 -0.000 0.000 0.238 122 R C 1.185 177.474 176.300 -0.018 0.000 1.134 122 R CA 1.538 57.655 56.100 0.029 0.000 0.975 122 R CB 0.020 30.312 30.300 -0.014 0.000 0.865 122 R HN 0.078 nan 8.270 nan 0.000 0.447 123 N N 0.088 118.778 118.700 -0.017 0.000 2.322 123 N HA -0.039 4.701 4.740 -0.000 0.000 0.194 123 N C 0.546 176.047 175.510 -0.014 0.000 1.126 123 N CA 0.715 53.748 53.050 -0.029 0.000 0.845 123 N CB 0.819 39.291 38.487 -0.026 0.000 0.976 123 N HN 0.264 nan 8.380 nan 0.000 0.475 124 S N -0.880 114.819 115.700 -0.003 0.000 2.701 124 S HA 0.168 4.637 4.470 -0.000 0.000 0.220 124 S C 1.528 176.124 174.600 -0.007 0.000 0.954 124 S CA 0.275 58.474 58.200 -0.001 0.000 0.936 124 S CB -0.393 62.810 63.200 0.005 0.000 0.777 124 S HN 0.353 nan 8.310 nan 0.000 0.518 125 G N 0.684 109.477 108.800 -0.012 0.000 2.196 125 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.268 125 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.268 125 G C 0.014 174.889 174.900 -0.042 0.000 0.975 125 G CA 0.719 45.808 45.100 -0.018 0.000 0.648 125 G HN 0.610 nan 8.290 nan 0.000 0.538 126 K N 0.730 121.107 120.400 -0.039 0.000 2.156 126 K HA 0.611 4.931 4.320 -0.000 0.000 0.254 126 K C 0.345 176.903 176.600 -0.069 0.000 0.950 126 K CA -0.299 55.937 56.287 -0.086 0.000 0.849 126 K CB 1.142 33.620 32.500 -0.037 0.000 1.100 126 K HN 0.602 nan 8.250 nan 0.000 0.434 127 E N 1.294 121.356 120.200 -0.229 0.000 2.435 127 E HA 0.416 4.766 4.350 -0.000 0.000 0.272 127 E C -1.307 175.271 176.600 -0.037 0.000 1.031 127 E CA -0.919 55.418 56.400 -0.106 0.000 0.872 127 E CB 1.477 31.067 29.700 -0.183 0.000 1.588 127 E HN 0.563 nan 8.360 nan 0.000 0.460 128 Y N -2.165 118.104 120.300 -0.051 0.000 2.764 128 Y HA 0.790 5.340 4.550 -0.000 0.000 0.331 128 Y C -0.810 175.188 175.900 0.164 0.000 1.280 128 Y CA -0.820 57.401 58.100 0.203 0.000 1.065 128 Y CB 1.305 39.841 38.460 0.127 0.000 1.319 128 Y HN 0.823 nan 8.280 nan 0.000 0.453 129 G N 0.524 109.386 108.800 0.103 0.000 2.690 129 G HA2 0.651 4.611 3.960 -0.000 0.000 0.291 129 G HA3 0.651 4.611 3.960 -0.000 0.000 0.291 129 G C -2.298 172.647 174.900 0.075 0.000 1.403 129 G CA -1.550 43.516 45.100 -0.056 0.000 0.864 129 G HN 0.581 nan 8.290 nan 0.000 0.480 130 K N 1.823 122.240 120.400 0.029 0.000 2.426 130 K HA 0.440 4.760 4.320 -0.000 0.000 0.254 130 K C -2.598 174.032 176.600 0.051 0.000 0.936 130 K CA -1.684 54.647 56.287 0.073 0.000 0.801 130 K CB 3.152 35.701 32.500 0.083 0.000 1.139 130 K HN 0.314 nan 8.250 nan 0.000 0.424 131 P HA 0.030 nan 4.420 nan 0.000 0.271 131 P C -0.558 176.772 177.300 0.050 0.000 1.233 131 P CA -0.359 62.770 63.100 0.049 0.000 0.789 131 P CB 0.748 32.476 31.700 0.047 0.000 0.951 132 V N 1.727 121.673 119.914 0.053 0.000 2.656 132 V HA 0.421 4.541 4.120 -0.000 0.000 0.307 132 V C 0.121 176.251 176.094 0.060 0.000 1.051 132 V CA -0.510 61.822 62.300 0.054 0.000 0.893 132 V CB 1.859 33.715 31.823 0.054 0.000 0.999 132 V HN 0.541 nan 8.190 nan 0.000 0.426 133 K N 5.041 125.476 120.400 0.058 0.000 2.426 133 K HA 0.727 5.047 4.320 -0.000 0.000 0.254 133 K C -1.718 174.925 176.600 0.072 0.000 0.936 133 K CA -0.548 55.775 56.287 0.060 0.000 0.801 133 K CB 1.626 34.154 32.500 0.047 0.000 1.139 133 K HN 0.643 nan 8.250 nan 0.000 0.424 134 I N 3.575 124.199 120.570 0.089 0.000 2.436 134 I HA 0.322 4.492 4.170 -0.000 0.000 0.289 134 I C 0.802 176.981 176.117 0.104 0.000 1.010 134 I CA -0.822 60.549 61.300 0.117 0.000 1.098 134 I CB 2.039 40.152 38.000 0.190 0.000 1.266 134 I HN 0.851 nan 8.210 nan 0.000 0.434 135 G N 5.072 113.933 108.800 0.101 0.000 2.580 135 G HA2 0.175 4.135 3.960 -0.000 0.000 0.225 135 G HA3 0.175 4.135 3.960 -0.000 0.000 0.225 135 G C -0.058 174.906 174.900 0.108 0.000 1.521 135 G CA -0.403 44.751 45.100 0.089 0.000 1.068 135 G HN 0.564 nan 8.290 nan 0.000 0.564 136 N N 0.706 119.468 118.700 0.103 0.000 2.492 136 N HA 0.185 4.925 4.740 -0.000 0.000 0.289 136 N C -0.081 175.514 175.510 0.141 0.000 1.133 136 N CA -0.507 52.617 53.050 0.123 0.000 0.961 136 N CB 0.965 39.517 38.487 0.109 0.000 1.186 136 N HN 0.478 nan 8.380 nan 0.000 0.493 137 N N -1.353 117.452 118.700 0.174 0.000 2.693 137 N HA -0.157 4.582 4.740 -0.000 0.000 0.249 137 N C -0.794 174.832 175.510 0.193 0.000 1.119 137 N CA 0.432 53.583 53.050 0.169 0.000 0.717 137 N CB -1.498 37.055 38.487 0.110 0.000 1.071 137 N HN 0.230 nan 8.380 nan 0.000 0.555 138 V N 0.399 120.448 119.914 0.226 0.000 2.530 138 V HA 0.238 4.358 4.120 -0.000 0.000 0.282 138 V C 0.369 176.696 176.094 0.389 0.000 1.048 138 V CA -0.462 61.999 62.300 0.268 0.000 0.997 138 V CB 1.078 33.054 31.823 0.254 0.000 0.987 138 V HN 0.341 nan 8.190 nan 0.000 0.477 139 W N 6.077 127.467 121.300 0.150 0.000 2.362 139 W HA 0.641 5.301 4.660 -0.000 0.000 0.316 139 W C -1.055 175.552 176.519 0.146 0.000 1.024 139 W CA -1.332 56.108 57.345 0.158 0.000 1.270 139 W CB 1.262 30.783 29.460 0.102 0.000 1.273 139 W HN 0.332 nan 8.180 nan 0.000 0.424 140 V N 7.759 127.822 119.914 0.248 0.000 2.333 140 V HA 0.549 4.669 4.120 -0.000 0.000 0.274 140 V C 1.045 177.037 176.094 -0.171 0.000 1.028 140 V CA -0.522 61.734 62.300 -0.073 0.000 0.851 140 V CB 0.409 32.138 31.823 -0.156 0.000 1.000 140 V HN 0.711 nan 8.190 nan 0.000 0.456 141 G N 3.414 111.949 108.800 -0.441 0.000 2.634 141 G HA2 0.445 4.405 3.960 -0.000 0.000 0.255 141 G HA3 0.445 4.405 3.960 -0.000 0.000 0.255 141 G C 0.577 175.416 174.900 -0.101 0.000 1.205 141 G CA -0.002 44.906 45.100 -0.320 0.000 0.884 141 G HN 1.027 nan 8.290 nan 0.000 0.549 142 G N -1.511 107.290 108.800 0.002 0.000 2.380 142 G HA2 0.507 4.467 3.960 -0.000 0.000 0.242 142 G HA3 0.507 4.467 3.960 -0.000 0.000 0.242 142 G C 1.268 176.156 174.900 -0.020 0.000 1.298 142 G CA 0.729 45.852 45.100 0.038 0.000 0.878 142 G HN 1.974 nan 8.290 nan 0.000 0.542 143 G N 0.386 109.172 108.800 -0.024 0.000 2.166 143 G HA2 0.109 4.069 3.960 -0.000 0.000 0.260 143 G HA3 0.109 4.069 3.960 -0.000 0.000 0.260 143 G C 0.767 175.596 174.900 -0.118 0.000 0.986 143 G CA 0.725 45.782 45.100 -0.072 0.000 0.683 143 G HN 1.913 nan 8.290 nan 0.000 0.527 144 A N -0.567 122.174 122.820 -0.132 0.000 2.386 144 A HA 0.696 5.016 4.320 -0.000 0.000 0.248 144 A C 0.404 177.876 177.584 -0.186 0.000 1.082 144 A CA 0.232 52.174 52.037 -0.158 0.000 0.789 144 A CB 0.422 19.312 19.000 -0.183 0.000 1.025 144 A HN 0.832 nan 8.150 nan 0.000 0.490 145 I N 2.323 122.791 120.570 -0.169 0.000 2.418 145 I HA 0.238 4.408 4.170 -0.000 0.000 0.287 145 I C -0.892 175.119 176.117 -0.176 0.000 1.008 145 I CA -0.473 60.709 61.300 -0.197 0.000 1.104 145 I CB 1.567 39.503 38.000 -0.108 0.000 1.264 145 I HN 0.359 nan 8.210 nan 0.000 0.438 146 I N 5.644 126.072 120.570 -0.236 0.000 2.306 146 I HA 0.300 4.470 4.170 -0.000 0.000 0.288 146 I C 0.242 176.299 176.117 -0.101 0.000 1.036 146 I CA -0.503 60.710 61.300 -0.146 0.000 1.221 146 I CB 0.137 38.057 38.000 -0.133 0.000 1.385 146 I HN 0.511 nan 8.210 nan 0.000 0.472 147 N N 7.798 126.493 118.700 -0.008 0.000 2.424 147 N HA 0.335 5.075 4.740 -0.000 0.000 0.257 147 N C -2.387 173.162 175.510 0.066 0.000 1.250 147 N CA -1.312 51.785 53.050 0.078 0.000 0.946 147 N CB 0.503 39.036 38.487 0.077 0.000 1.175 147 N HN 0.251 nan 8.380 nan 0.000 0.477 148 P HA 0.138 nan 4.420 nan 0.000 0.271 148 P C 0.615 177.942 177.300 0.045 0.000 1.216 148 P CA 0.313 63.445 63.100 0.053 0.000 0.776 148 P CB 0.443 32.151 31.700 0.013 0.000 0.881 149 G N 0.789 109.617 108.800 0.047 0.000 2.179 149 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.260 149 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.260 149 G C 0.089 175.015 174.900 0.043 0.000 0.977 149 G CA -0.076 45.054 45.100 0.050 0.000 0.641 149 G HN 0.532 nan 8.290 nan 0.000 0.533 150 V N 1.184 121.121 119.914 0.038 0.000 2.686 150 V HA 0.566 4.686 4.120 -0.000 0.000 0.295 150 V C 0.749 176.864 176.094 0.036 0.000 1.055 150 V CA 0.288 62.607 62.300 0.032 0.000 1.050 150 V CB 1.683 33.519 31.823 0.021 0.000 0.984 150 V HN 0.321 nan 8.190 nan 0.000 0.482 151 S N 5.079 120.800 115.700 0.035 0.000 2.454 151 S HA 0.650 5.120 4.470 -0.000 0.000 0.306 151 S C -0.536 174.087 174.600 0.040 0.000 1.100 151 S CA -0.475 57.749 58.200 0.040 0.000 1.087 151 S CB 0.920 64.142 63.200 0.036 0.000 1.019 151 S HN 0.456 nan 8.310 nan 0.000 0.480 152 I N 2.837 123.438 120.570 0.051 0.000 2.389 152 I HA 0.379 4.549 4.170 -0.000 0.000 0.288 152 I C 0.967 177.122 176.117 0.062 0.000 0.999 152 I CA -0.512 60.821 61.300 0.055 0.000 1.129 152 I CB 0.853 38.895 38.000 0.071 0.000 1.288 152 I HN 0.685 nan 8.210 nan 0.000 0.444 153 G N 4.483 113.315 108.800 0.053 0.000 2.569 153 G HA2 0.139 4.099 3.960 -0.000 0.000 0.249 153 G HA3 0.139 4.099 3.960 -0.000 0.000 0.249 153 G C -0.128 174.813 174.900 0.068 0.000 1.216 153 G CA -0.388 44.745 45.100 0.054 0.000 0.845 153 G HN 0.600 nan 8.290 nan 0.000 0.568 154 D N 0.792 121.232 120.400 0.067 0.000 2.571 154 D HA -0.072 4.568 4.640 -0.000 0.000 0.231 154 D C 0.914 177.261 176.300 0.078 0.000 1.133 154 D CA 0.738 54.783 54.000 0.076 0.000 0.862 154 D CB 0.370 41.207 40.800 0.062 0.000 1.179 154 D HN 0.500 nan 8.370 nan 0.000 0.474 155 N N -1.235 117.523 118.700 0.096 0.000 2.863 155 N HA -0.206 4.534 4.740 -0.000 0.000 0.245 155 N C -0.055 175.519 175.510 0.107 0.000 1.001 155 N CA 1.115 54.224 53.050 0.099 0.000 0.901 155 N CB -1.461 37.070 38.487 0.073 0.000 1.124 155 N HN 0.568 nan 8.380 nan 0.000 0.582 156 A N 0.595 123.476 122.820 0.101 0.000 2.445 156 A HA 0.479 4.799 4.320 -0.000 0.000 0.242 156 A C 0.561 178.206 177.584 0.103 0.000 1.075 156 A CA 0.112 52.198 52.037 0.083 0.000 0.777 156 A CB 0.776 19.814 19.000 0.063 0.000 1.013 156 A HN 0.077 nan 8.150 nan 0.000 0.493 157 V N 4.192 124.137 119.914 0.053 0.000 2.407 157 V HA 0.257 4.377 4.120 -0.000 0.000 0.291 157 V C -0.553 175.460 176.094 -0.135 0.000 1.018 157 V CA -0.547 61.747 62.300 -0.011 0.000 0.842 157 V CB 1.332 33.174 31.823 0.031 0.000 0.996 157 V HN 0.670 nan 8.190 nan 0.000 0.426 158 I N 4.408 124.849 120.570 -0.215 0.000 2.325 158 I HA 0.476 4.646 4.170 -0.000 0.000 0.291 158 I C 0.896 176.801 176.117 -0.354 0.000 1.019 158 I CA -0.320 60.846 61.300 -0.223 0.000 1.302 158 I CB 1.001 38.894 38.000 -0.178 0.000 1.401 158 I HN 0.667 nan 8.210 nan 0.000 0.485 159 A N 5.390 128.049 122.820 -0.268 0.000 2.466 159 A HA 0.296 4.616 4.320 -0.000 0.000 0.238 159 A C 0.859 178.305 177.584 -0.231 0.000 1.074 159 A CA -0.228 51.648 52.037 -0.269 0.000 0.774 159 A CB -0.004 18.898 19.000 -0.162 0.000 1.015 159 A HN 0.876 nan 8.150 nan 0.000 0.498 160 S N 0.943 116.520 115.700 -0.204 0.000 2.558 160 S HA 0.396 4.866 4.470 -0.000 0.000 0.293 160 S C 1.244 175.786 174.600 -0.098 0.000 1.292 160 S CA 0.267 58.391 58.200 -0.127 0.000 1.063 160 S CB 0.314 63.474 63.200 -0.067 0.000 0.831 160 S HN 2.592 nan 8.310 nan 0.000 0.499 161 G N 1.418 110.165 108.800 -0.089 0.000 2.184 161 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.264 161 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.264 161 G C 0.335 175.188 174.900 -0.080 0.000 0.975 161 G CA 0.108 45.162 45.100 -0.076 0.000 0.642 161 G HN 1.761 nan 8.290 nan 0.000 0.536 162 A N -0.262 122.500 122.820 -0.096 0.000 2.440 162 A HA 0.617 4.937 4.320 -0.000 0.000 0.251 162 A C 0.467 178.003 177.584 -0.080 0.000 1.089 162 A CA 0.425 52.410 52.037 -0.086 0.000 0.779 162 A CB 0.975 19.914 19.000 -0.101 0.000 1.022 162 A HN 1.131 nan 8.150 nan 0.000 0.492 163 V N 4.436 124.316 119.914 -0.057 0.000 2.294 163 V HA 0.182 4.302 4.120 -0.000 0.000 0.272 163 V C -0.103 175.971 176.094 -0.035 0.000 1.027 163 V CA -0.409 61.865 62.300 -0.043 0.000 0.823 163 V CB 0.923 32.733 31.823 -0.023 0.000 1.030 163 V HN 0.578 nan 8.190 nan 0.000 0.457 164 V N 5.150 125.038 119.914 -0.043 0.000 2.372 164 V HA 0.176 4.296 4.120 -0.000 0.000 0.261 164 V C 1.402 177.490 176.094 -0.010 0.000 1.055 164 V CA 0.541 62.822 62.300 -0.032 0.000 0.930 164 V CB 0.978 32.774 31.823 -0.044 0.000 1.031 164 V HN 1.008 nan 8.190 nan 0.000 0.479 165 T N 1.427 115.981 114.554 -0.000 0.000 3.022 165 T HA 0.317 4.667 4.350 -0.000 0.000 0.250 165 T C 0.515 175.224 174.700 0.016 0.000 1.060 165 T CA 0.005 62.113 62.100 0.013 0.000 1.013 165 T CB 0.320 69.196 68.868 0.014 0.000 0.982 165 T HN 0.497 nan 8.240 nan 0.000 0.508 166 K N 0.863 121.270 120.400 0.011 0.000 2.444 166 K HA 0.519 4.839 4.320 -0.000 0.000 0.252 166 K C -1.492 175.117 176.600 0.014 0.000 0.993 166 K CA -1.050 55.246 56.287 0.015 0.000 0.847 166 K CB 1.292 33.799 32.500 0.013 0.000 1.340 166 K HN -0.066 nan 8.250 nan 0.000 0.446 167 D N 0.948 121.359 120.400 0.019 0.000 2.449 167 D HA 0.075 4.715 4.640 -0.000 0.000 0.236 167 D C -0.702 175.608 176.300 0.016 0.000 1.149 167 D CA 0.187 54.199 54.000 0.020 0.000 0.878 167 D CB 0.685 41.499 40.800 0.023 0.000 1.198 167 D HN -0.007 nan 8.370 nan 0.000 0.446 168 V N 4.586 124.511 119.914 0.019 0.000 2.409 168 V HA 0.341 4.461 4.120 -0.000 0.000 0.291 168 V C -1.947 174.161 176.094 0.024 0.000 1.020 168 V CA -1.460 60.850 62.300 0.017 0.000 0.848 168 V CB 1.767 33.598 31.823 0.013 0.000 0.990 168 V HN 0.504 nan 8.190 nan 0.000 0.430 169 P HA 0.200 nan 4.420 nan 0.000 0.276 169 P C -0.474 176.844 177.300 0.031 0.000 1.252 169 P CA -0.677 62.438 63.100 0.025 0.000 0.802 169 P CB 0.598 32.310 31.700 0.021 0.000 1.035 170 N N 1.773 120.493 118.700 0.034 0.000 2.167 170 N HA -0.138 4.602 4.740 -0.000 0.000 0.258 170 N C 0.841 176.373 175.510 0.037 0.000 1.241 170 N CA 0.915 53.989 53.050 0.039 0.000 0.829 170 N CB -0.853 37.655 38.487 0.035 0.000 1.072 170 N HN 0.472 nan 8.380 nan 0.000 0.466 171 N N -2.144 116.583 118.700 0.045 0.000 2.747 171 N HA -0.180 4.560 4.740 -0.000 0.000 0.249 171 N C -0.695 174.837 175.510 0.037 0.000 1.107 171 N CA 0.873 53.950 53.050 0.043 0.000 0.707 171 N CB -1.238 37.271 38.487 0.036 0.000 1.054 171 N HN 0.413 nan 8.380 nan 0.000 0.555 172 V N -3.657 116.277 119.914 0.035 0.000 2.960 172 V HA 0.781 4.901 4.120 -0.000 0.000 0.315 172 V C 0.502 176.608 176.094 0.020 0.000 1.087 172 V CA -0.846 61.468 62.300 0.025 0.000 0.982 172 V CB 2.541 34.373 31.823 0.016 0.000 1.039 172 V HN -0.137 nan 8.190 nan 0.000 0.437 173 V N 3.674 123.594 119.914 0.009 0.000 2.370 173 V HA 0.614 4.734 4.120 -0.000 0.000 0.279 173 V C 0.267 176.344 176.094 -0.027 0.000 1.029 173 V CA -0.071 62.221 62.300 -0.014 0.000 0.870 173 V CB 1.116 32.933 31.823 -0.010 0.000 0.984 173 V HN 1.080 nan 8.190 nan 0.000 0.451 174 V N 2.543 122.429 119.914 -0.047 0.000 2.815 174 V HA 1.131 5.251 4.120 -0.000 0.000 0.314 174 V C 0.128 176.179 176.094 -0.070 0.000 1.064 174 V CA -0.111 62.160 62.300 -0.047 0.000 0.952 174 V CB 1.700 33.501 31.823 -0.038 0.000 1.020 174 V HN 1.018 nan 8.190 nan 0.000 0.439 175 G N 0.108 108.873 108.800 -0.057 0.000 2.660 175 G HA2 0.857 4.817 3.960 -0.000 0.000 0.290 175 G HA3 0.857 4.817 3.960 -0.000 0.000 0.290 175 G C -0.154 174.718 174.900 -0.047 0.000 1.432 175 G CA 0.080 45.141 45.100 -0.064 0.000 0.807 175 G HN 2.332 nan 8.290 nan 0.000 0.485 176 G N -0.649 108.122 108.800 -0.048 0.000 2.685 176 G HA2 0.064 4.024 3.960 -0.000 0.000 0.387 176 G HA3 0.064 4.024 3.960 -0.000 0.000 0.387 176 G C -0.548 174.331 174.900 -0.034 0.000 1.324 176 G CA -0.034 45.045 45.100 -0.036 0.000 0.878 176 G HN 1.314 nan 8.290 nan 0.000 0.527 177 N N 0.851 119.536 118.700 -0.025 0.000 2.576 177 N HA 0.615 5.355 4.740 -0.000 0.000 0.269 177 N C -2.267 173.234 175.510 -0.014 0.000 1.058 177 N CA -1.196 51.841 53.050 -0.021 0.000 0.860 177 N CB 1.380 39.855 38.487 -0.020 0.000 1.249 177 N HN 0.576 nan 8.380 nan 0.000 0.525 178 P HA 0.306 nan 4.420 nan 0.000 0.278 178 P C -0.850 176.440 177.300 -0.017 0.000 1.258 178 P CA -0.628 62.465 63.100 -0.012 0.000 0.811 178 P CB 0.776 32.473 31.700 -0.005 0.000 1.063 179 A N 1.754 124.561 122.820 -0.022 0.000 2.511 179 A HA 0.273 4.593 4.320 -0.000 0.000 0.242 179 A C 0.183 177.755 177.584 -0.020 0.000 1.069 179 A CA 0.221 52.241 52.037 -0.028 0.000 0.763 179 A CB -0.363 18.615 19.000 -0.036 0.000 1.001 179 A HN 0.513 nan 8.150 nan 0.000 0.498 180 K N 1.337 121.725 120.400 -0.020 0.000 2.395 180 K HA 0.524 4.844 4.320 -0.000 0.000 0.247 180 K C -0.962 175.629 176.600 -0.015 0.000 0.973 180 K CA -0.932 55.346 56.287 -0.014 0.000 0.828 180 K CB 2.218 34.711 32.500 -0.011 0.000 1.272 180 K HN 0.429 nan 8.250 nan 0.000 0.439 181 V N 4.137 124.045 119.914 -0.009 0.000 2.585 181 V HA -0.039 4.081 4.120 -0.000 0.000 0.296 181 V C 1.494 177.583 176.094 -0.008 0.000 1.035 181 V CA 0.446 62.742 62.300 -0.008 0.000 1.084 181 V CB 0.192 32.014 31.823 -0.001 0.000 0.953 181 V HN 0.729 nan 8.190 nan 0.000 0.483 182 I N 2.171 122.735 120.570 -0.010 0.000 3.172 182 I HA 0.345 4.515 4.170 -0.000 0.000 0.278 182 I C 0.666 176.782 176.117 -0.001 0.000 1.174 182 I CA 0.412 61.707 61.300 -0.008 0.000 1.445 182 I CB 0.169 38.161 38.000 -0.014 0.000 1.175 182 I HN 0.705 nan 8.210 nan 0.000 0.447 183 K N 1.783 122.184 120.400 0.003 0.000 2.607 183 K HA 0.404 4.724 4.320 -0.000 0.000 0.287 183 K C -0.703 175.905 176.600 0.014 0.000 0.996 183 K CA -0.541 55.752 56.287 0.009 0.000 0.876 183 K CB 1.569 34.077 32.500 0.013 0.000 1.496 183 K HN 0.103 nan 8.250 nan 0.000 0.415 184 T N -0.793 113.771 114.554 0.017 0.000 2.944 184 T HA 0.672 5.022 4.350 -0.000 0.000 0.284 184 T C -0.026 174.690 174.700 0.027 0.000 1.010 184 T CA -0.831 61.282 62.100 0.021 0.000 1.025 184 T CB 0.525 69.404 68.868 0.019 0.000 1.079 184 T HN 0.503 nan 8.240 nan 0.000 0.516 185 I N 1.170 121.759 120.570 0.033 0.000 2.468 185 I HA 0.464 4.634 4.170 -0.000 0.000 0.285 185 I C -0.650 175.487 176.117 0.034 0.000 1.039 185 I CA -0.701 60.622 61.300 0.039 0.000 1.074 185 I CB 2.111 40.144 38.000 0.054 0.000 1.228 185 I HN 0.648 nan 8.210 nan 0.000 0.436 186 E N 3.960 124.177 120.200 0.028 0.000 2.256 186 E HA 0.395 4.744 4.350 -0.000 0.000 0.267 186 E C -0.514 176.098 176.600 0.020 0.000 0.892 186 E CA -0.636 55.778 56.400 0.023 0.000 0.775 186 E CB 1.793 31.504 29.700 0.018 0.000 1.207 186 E HN 0.441 nan 8.360 nan 0.000 0.420 187 E N 0.000 120.210 120.200 0.017 0.000 2.725 187 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 187 E CA 0.000 56.407 56.400 0.011 0.000 0.976 187 E CB 0.000 29.703 29.700 0.006 0.000 0.812 187 E HN 0.000 nan 8.360 nan 0.000 0.440