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 3mol_1_A DATA FIRST_RESID 2 DATA SEQUENCE SISISYSTTY SGWTVADYLA DWSAYFGDVN ARPGQVVDGS NTGGFNPGPF DATA SEQUENCE DGSQYALKST ASDAAFIAGG DLHYTLFSNP SHTLWGKLDS IALGDTLTGG DATA SEQUENCE ASSGGYALDS QEVSFSNLGL DSPIAQGRDG TVHKVVYGLM SGDSSALQGQ DATA SEQUENCE IDALLKAVDP SLSINSTFDQ LAAAGVAHAT PAA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.636 174.600 0.059 0.000 1.055 2 S CA 0.000 58.228 58.200 0.046 0.000 1.107 2 S CB 0.000 63.227 63.200 0.045 0.000 0.593 3 I N 2.065 122.675 120.570 0.066 0.000 2.815 3 I HA 0.357 4.535 4.170 0.012 0.000 0.291 3 I C 0.110 176.288 176.117 0.102 0.000 1.209 3 I CA 0.783 62.137 61.300 0.090 0.000 1.431 3 I CB 0.843 38.903 38.000 0.100 0.000 1.351 3 I HN 0.846 nan 8.210 nan 0.000 0.585 4 S N 7.207 122.976 115.700 0.115 0.000 2.521 4 S HA 0.679 5.156 4.470 0.012 0.000 0.295 4 S C -0.761 173.904 174.600 0.109 0.000 1.098 4 S CA -0.742 57.530 58.200 0.119 0.000 0.999 4 S CB 1.000 64.268 63.200 0.114 0.000 1.034 4 S HN 0.500 nan 8.310 nan 0.000 0.483 5 I N 3.400 124.023 120.570 0.087 0.000 2.545 5 I HA 0.448 4.625 4.170 0.012 0.000 0.292 5 I C -0.247 175.754 176.117 -0.193 0.000 1.040 5 I CA -0.618 60.678 61.300 -0.007 0.000 1.068 5 I CB 2.455 40.531 38.000 0.128 0.000 1.251 5 I HN 0.710 nan 8.210 nan 0.000 0.424 6 S N 5.392 120.866 115.700 -0.376 0.000 2.503 6 S HA 0.780 5.257 4.470 0.012 0.000 0.301 6 S C -1.089 173.216 174.600 -0.492 0.000 1.087 6 S CA -0.570 57.231 58.200 -0.665 0.000 1.042 6 S CB 1.646 64.439 63.200 -0.678 0.000 1.043 6 S HN 0.561 nan 8.310 nan 0.000 0.489 7 Y N -0.585 119.368 120.300 -0.578 0.000 2.504 7 Y HA 0.756 5.313 4.550 0.012 0.000 0.344 7 Y C -0.111 175.525 175.900 -0.440 0.000 1.023 7 Y CA -1.157 56.530 58.100 -0.688 0.000 1.020 7 Y CB 0.983 38.796 38.460 -1.078 0.000 1.282 7 Y HN 0.701 nan 8.280 nan 0.000 0.454 8 S N 1.153 116.674 115.700 -0.298 0.000 2.560 8 S HA 0.051 4.528 4.470 0.012 0.000 0.284 8 S C 1.376 175.896 174.600 -0.134 0.000 1.327 8 S CA 0.291 58.367 58.200 -0.207 0.000 1.055 8 S CB 0.479 63.614 63.200 -0.107 0.000 0.868 8 S HN 1.048 nan 8.310 nan 0.000 0.506 9 T N 2.305 116.768 114.554 -0.152 0.000 2.778 9 T HA -0.163 4.195 4.350 0.012 0.000 0.269 9 T C 1.770 176.423 174.700 -0.079 0.000 1.050 9 T CA 2.077 64.141 62.100 -0.060 0.000 1.137 9 T CB -1.371 67.455 68.868 -0.071 0.000 0.860 9 T HN 0.699 nan 8.240 nan 0.000 0.468 10 T N 0.917 115.328 114.554 -0.239 0.000 2.760 10 T HA -0.135 4.222 4.350 0.012 0.000 0.269 10 T C 0.816 175.147 174.700 -0.615 0.000 1.047 10 T CA 1.532 63.340 62.100 -0.487 0.000 1.139 10 T CB -0.473 67.929 68.868 -0.777 0.000 0.855 10 T HN 0.665 nan 8.240 nan 0.000 0.471 11 Y N 0.585 120.793 120.300 -0.153 0.000 2.584 11 Y HA 0.280 4.838 4.550 0.012 0.000 0.254 11 Y C 2.279 178.252 175.900 0.122 0.000 1.177 11 Y CA -0.593 57.357 58.100 -0.249 0.000 1.216 11 Y CB -0.298 37.799 38.460 -0.605 0.000 1.172 11 Y HN 0.214 nan 8.280 nan 0.000 0.529 12 S N -0.859 115.001 115.700 0.267 0.000 2.374 12 S HA -0.201 4.276 4.470 0.012 0.000 0.227 12 S C 2.176 176.937 174.600 0.268 0.000 1.037 12 S CA 1.545 59.897 58.200 0.252 0.000 1.024 12 S CB -0.863 62.514 63.200 0.295 0.000 0.861 12 S HN 0.487 nan 8.310 nan 0.000 0.456 13 G N -0.543 108.472 108.800 0.358 0.000 2.985 13 G HA2 0.258 4.225 3.960 0.012 0.000 0.209 13 G HA3 0.258 4.225 3.960 0.012 0.000 0.209 13 G C -0.217 174.884 174.900 0.336 0.000 1.165 13 G CA -0.598 44.672 45.100 0.282 0.000 0.776 13 G HN 0.430 nan 8.290 nan 0.000 0.541 14 W N 1.383 122.821 121.300 0.230 0.000 2.303 14 W HA 0.487 5.154 4.660 0.012 0.000 0.334 14 W C 1.010 177.590 176.519 0.101 0.000 1.197 14 W CA -0.877 56.614 57.345 0.244 0.000 1.262 14 W CB 0.616 30.345 29.460 0.447 0.000 1.153 14 W HN -0.031 nan 8.180 nan 0.000 0.596 15 T N -1.649 113.042 114.554 0.229 0.000 2.868 15 T HA 0.173 4.530 4.350 0.012 0.000 0.292 15 T C 0.853 175.561 174.700 0.014 0.000 1.028 15 T CA -0.690 61.417 62.100 0.012 0.000 1.059 15 T CB 0.926 69.794 68.868 0.001 0.000 0.991 15 T HN 0.239 nan 8.240 nan 0.000 0.531 16 V N 2.187 121.952 119.914 -0.249 0.000 2.343 16 V HA -0.127 4.000 4.120 0.012 0.000 0.247 16 V C 3.123 179.315 176.094 0.163 0.000 1.051 16 V CA 2.241 64.474 62.300 -0.113 0.000 1.036 16 V CB -1.724 30.011 31.823 -0.147 0.000 0.654 16 V HN 1.088 nan 8.190 nan 0.000 0.451 17 A N -0.017 122.851 122.820 0.080 0.000 1.902 17 A HA -0.262 4.065 4.320 0.012 0.000 0.217 17 A C 2.004 179.680 177.584 0.153 0.000 1.181 17 A CA 2.118 54.208 52.037 0.089 0.000 0.623 17 A CB -0.648 18.373 19.000 0.036 0.000 0.818 17 A HN 0.535 nan 8.150 nan 0.000 0.443 18 D N -1.826 118.699 120.400 0.209 0.000 2.144 18 D HA -0.136 4.511 4.640 0.012 0.000 0.200 18 D C 1.672 178.272 176.300 0.499 0.000 0.978 18 D CA 1.500 55.675 54.000 0.292 0.000 0.833 18 D CB -0.448 40.485 40.800 0.222 0.000 0.961 18 D HN 0.617 nan 8.370 nan 0.000 0.470 19 Y N 1.429 122.035 120.300 0.509 0.000 2.145 19 Y HA -0.138 4.419 4.550 0.012 0.000 0.286 19 Y C 2.114 178.130 175.900 0.193 0.000 1.145 19 Y CA 1.320 59.588 58.100 0.280 0.000 1.148 19 Y CB -0.455 38.119 38.460 0.190 0.000 0.981 19 Y HN -0.093 nan 8.280 nan 0.000 0.507 20 L N -0.218 121.008 121.223 0.005 0.000 2.083 20 L HA -0.195 4.153 4.340 0.012 0.000 0.209 20 L C 2.770 179.645 176.870 0.009 0.000 1.083 20 L CA 1.110 55.937 54.840 -0.021 0.000 0.752 20 L CB -0.967 41.151 42.059 0.099 0.000 0.899 20 L HN 0.366 nan 8.230 nan 0.000 0.433 21 A N -0.232 122.618 122.820 0.050 0.000 1.972 21 A HA -0.278 4.049 4.320 0.012 0.000 0.219 21 A C 1.926 179.548 177.584 0.065 0.000 1.169 21 A CA 2.119 54.196 52.037 0.068 0.000 0.635 21 A CB -0.533 18.518 19.000 0.085 0.000 0.810 21 A HN 0.443 nan 8.150 nan 0.000 0.446 22 D N -1.939 118.490 120.400 0.048 0.000 2.103 22 D HA -0.173 4.475 4.640 0.012 0.000 0.199 22 D C 1.629 177.925 176.300 -0.006 0.000 0.978 22 D CA 1.338 55.372 54.000 0.057 0.000 0.829 22 D CB -0.290 40.585 40.800 0.125 0.000 0.981 22 D HN 0.583 nan 8.370 nan 0.000 0.464 23 W N 0.947 122.031 121.300 -0.360 0.000 2.338 23 W HA -0.184 4.482 4.660 0.011 0.000 0.304 23 W C 2.428 178.974 176.519 0.045 0.000 1.212 23 W CA 1.948 59.196 57.345 -0.163 0.000 1.264 23 W CB -0.429 28.839 29.460 -0.319 0.000 1.142 23 W HN -0.121 nan 8.180 nan 0.000 0.512 24 S N 0.257 116.029 115.700 0.119 0.000 2.368 24 S HA -0.166 4.311 4.470 0.012 0.000 0.224 24 S C 2.012 176.571 174.600 -0.067 0.000 1.029 24 S CA 1.454 59.633 58.200 -0.035 0.000 0.988 24 S CB -0.968 62.274 63.200 0.069 0.000 0.838 24 S HN 0.410 nan 8.310 nan 0.000 0.462 25 A N 0.500 123.322 122.820 0.003 0.000 1.902 25 A HA -0.134 4.193 4.320 0.012 0.000 0.217 25 A C 1.982 179.588 177.584 0.037 0.000 1.181 25 A CA 1.606 53.659 52.037 0.027 0.000 0.623 25 A CB -0.925 18.111 19.000 0.060 0.000 0.818 25 A HN 0.576 nan 8.150 nan 0.000 0.443 26 Y N -0.883 119.338 120.300 -0.132 0.000 2.242 26 Y HA -0.165 4.392 4.550 0.012 0.000 0.291 26 Y C 1.922 177.679 175.900 -0.238 0.000 1.137 26 Y CA 1.244 59.246 58.100 -0.162 0.000 1.181 26 Y CB -0.697 37.667 38.460 -0.160 0.000 0.989 26 Y HN 0.347 nan 8.280 nan 0.000 0.527 27 F N 0.195 119.783 119.950 -0.603 0.000 2.161 27 F HA -0.102 4.432 4.527 0.011 0.000 0.300 27 F C 2.350 177.902 175.800 -0.412 0.000 1.089 27 F CA 1.878 59.465 58.000 -0.688 0.000 1.282 27 F CB -0.569 37.881 39.000 -0.916 0.000 1.010 27 F HN 0.068 nan 8.300 nan 0.000 0.485 28 G N -1.583 107.199 108.800 -0.031 0.000 2.464 28 G HA2 -0.094 3.873 3.960 0.012 0.000 0.217 28 G HA3 -0.094 3.873 3.960 0.012 0.000 0.217 28 G C -0.581 174.262 174.900 -0.094 0.000 1.138 28 G CA 0.879 45.965 45.100 -0.024 0.000 0.793 28 G HN 0.342 nan 8.290 nan 0.000 0.539 29 D N -1.470 118.860 120.400 -0.117 0.000 2.688 29 D HA 0.084 4.732 4.640 0.012 0.000 0.210 29 D C 0.799 177.067 176.300 -0.054 0.000 1.333 29 D CA -0.596 53.355 54.000 -0.082 0.000 0.920 29 D CB 1.311 42.099 40.800 -0.020 0.000 1.554 29 D HN -0.136 nan 8.370 nan 0.000 0.579 30 V N 4.430 124.286 119.914 -0.097 0.000 2.453 30 V HA -0.214 3.913 4.120 0.012 0.000 0.252 30 V C 1.553 177.740 176.094 0.155 0.000 1.068 30 V CA 2.409 64.719 62.300 0.017 0.000 1.070 30 V CB -0.484 31.320 31.823 -0.032 0.000 0.664 30 V HN 0.594 nan 8.190 nan 0.000 0.461 31 N N 0.038 118.781 118.700 0.072 0.000 2.571 31 N HA 0.063 4.810 4.740 0.012 0.000 0.189 31 N C 1.441 176.999 175.510 0.080 0.000 1.154 31 N CA 0.965 54.054 53.050 0.066 0.000 0.907 31 N CB -0.213 38.294 38.487 0.032 0.000 0.977 31 N HN 0.576 nan 8.380 nan 0.000 0.449 32 A N -0.187 122.703 122.820 0.116 0.000 2.119 32 A HA 0.065 4.392 4.320 0.012 0.000 0.217 32 A C 0.852 178.491 177.584 0.092 0.000 1.153 32 A CA 0.735 52.839 52.037 0.112 0.000 0.692 32 A CB 0.084 19.164 19.000 0.134 0.000 0.799 32 A HN 0.253 nan 8.150 nan 0.000 0.458 33 R N 0.022 120.575 120.500 0.090 0.000 2.651 33 R HA 0.260 4.607 4.340 0.012 0.000 0.282 33 R C -3.031 173.284 176.300 0.026 0.000 1.565 33 R CA -1.877 54.212 56.100 -0.018 0.000 1.661 33 R CB 0.729 30.856 30.300 -0.290 0.000 1.189 33 R HN 0.125 nan 8.270 nan 0.000 0.621 34 P HA -0.017 nan 4.420 nan 0.000 0.265 34 P C 0.900 178.214 177.300 0.023 0.000 1.187 34 P CA 1.031 64.152 63.100 0.035 0.000 0.766 34 P CB 0.852 32.569 31.700 0.030 0.000 0.820 35 G N 0.636 109.452 108.800 0.026 0.000 2.238 35 G HA2 -0.162 3.805 3.960 0.012 0.000 0.217 35 G HA3 -0.162 3.805 3.960 0.012 0.000 0.217 35 G C 0.072 174.987 174.900 0.026 0.000 0.996 35 G CA -0.432 44.679 45.100 0.019 0.000 0.632 35 G HN 0.512 nan 8.290 nan 0.000 0.503 36 Q N 0.562 120.390 119.800 0.047 0.000 2.260 36 Q HA 0.613 4.960 4.340 0.012 0.000 0.238 36 Q C 0.676 176.716 176.000 0.066 0.000 0.948 36 Q CA 0.086 55.935 55.803 0.076 0.000 0.895 36 Q CB 2.047 30.880 28.738 0.158 0.000 1.218 36 Q HN 1.062 nan 8.270 nan 0.000 0.470 37 V N -1.944 118.003 119.914 0.055 0.000 2.994 37 V HA 0.728 4.855 4.120 0.012 0.000 0.318 37 V C -0.281 175.820 176.094 0.012 0.000 1.085 37 V CA -0.947 61.368 62.300 0.025 0.000 0.998 37 V CB 2.021 33.851 31.823 0.012 0.000 1.063 37 V HN 0.383 nan 8.190 nan 0.000 0.447 38 V N 3.171 123.071 119.914 -0.022 0.000 2.284 38 V HA 0.540 4.668 4.120 0.012 0.000 0.274 38 V C -0.417 175.646 176.094 -0.050 0.000 1.023 38 V CA 0.189 62.454 62.300 -0.058 0.000 0.808 38 V CB 0.487 32.253 31.823 -0.095 0.000 1.035 38 V HN 1.161 nan 8.190 nan 0.000 0.445 39 D N 2.173 122.547 120.400 -0.042 0.000 2.672 39 D HA 0.139 4.786 4.640 0.012 0.000 0.287 39 D C 0.637 176.916 176.300 -0.036 0.000 1.559 39 D CA -0.039 53.940 54.000 -0.036 0.000 0.796 39 D CB 0.220 41.007 40.800 -0.022 0.000 1.181 39 D HN 0.480 nan 8.370 nan 0.000 0.458 40 G N 0.731 109.502 108.800 -0.047 0.000 2.491 40 G HA2 0.391 4.358 3.960 0.012 0.000 0.242 40 G HA3 0.391 4.358 3.960 0.012 0.000 0.242 40 G C 0.540 175.411 174.900 -0.048 0.000 1.266 40 G CA -0.051 45.022 45.100 -0.044 0.000 0.844 40 G HN 0.303 nan 8.290 nan 0.000 0.571 41 S N 0.937 116.615 115.700 -0.036 0.000 2.558 41 S HA -0.052 4.426 4.470 0.012 0.000 0.291 41 S C 0.236 174.806 174.600 -0.050 0.000 1.306 41 S CA -0.265 57.915 58.200 -0.034 0.000 1.056 41 S CB 0.517 63.705 63.200 -0.019 0.000 0.836 41 S HN 0.555 nan 8.310 nan 0.000 0.504 42 N N 1.883 120.554 118.700 -0.048 0.000 2.663 42 N HA 0.340 5.087 4.740 0.012 0.000 0.250 42 N C -0.129 175.351 175.510 -0.051 0.000 1.129 42 N CA -0.127 52.886 53.050 -0.061 0.000 0.995 42 N CB 0.825 39.279 38.487 -0.056 0.000 1.324 42 N HN 0.821 nan 8.380 nan 0.000 0.512 43 T N -0.506 114.008 114.554 -0.066 0.000 2.887 43 T HA 0.903 5.260 4.350 0.012 0.000 0.292 43 T C -0.003 174.607 174.700 -0.151 0.000 1.087 43 T CA -0.367 61.709 62.100 -0.040 0.000 1.009 43 T CB 1.965 70.861 68.868 0.047 0.000 1.203 43 T HN 0.482 nan 8.240 nan 0.000 0.518 44 G N -0.947 107.748 108.800 -0.174 0.000 2.351 44 G HA2 0.623 4.590 3.960 0.012 0.000 0.353 44 G HA3 0.623 4.590 3.960 0.012 0.000 0.353 44 G C -0.083 174.597 174.900 -0.367 0.000 1.358 44 G CA 0.177 44.950 45.100 -0.545 0.000 0.995 44 G HN 2.483 nan 8.290 nan 0.000 0.611 45 G N -1.628 106.792 108.800 -0.634 0.000 2.298 45 G HA2 0.469 4.436 3.960 0.012 0.000 0.309 45 G HA3 0.469 4.436 3.960 0.012 0.000 0.309 45 G C -0.809 173.902 174.900 -0.315 0.000 1.279 45 G CA -0.150 44.742 45.100 -0.345 0.000 1.042 45 G HN 1.399 nan 8.290 nan 0.000 0.480 46 F N 1.453 121.499 119.950 0.161 0.000 2.399 46 F HA 0.589 5.128 4.527 0.020 0.000 0.342 46 F C 0.713 176.625 175.800 0.185 0.000 1.106 46 F CA -0.224 57.903 58.000 0.211 0.000 1.196 46 F CB 1.667 40.767 39.000 0.167 0.000 1.163 46 F HN 0.477 nan 8.300 nan 0.000 0.547 47 N N 4.316 123.240 118.700 0.373 0.000 2.518 47 N HA 0.357 5.104 4.740 0.012 0.000 0.254 47 N C -2.308 173.284 175.510 0.136 0.000 0.979 47 N CA -2.405 50.755 53.050 0.182 0.000 0.930 47 N CB 1.712 40.254 38.487 0.091 0.000 1.152 47 N HN 0.114 nan 8.380 nan 0.000 0.505 48 P HA 0.222 nan 4.420 nan 0.000 0.245 48 P C 0.487 177.831 177.300 0.072 0.000 1.203 48 P CA 0.446 63.575 63.100 0.049 0.000 0.792 48 P CB 0.231 31.940 31.700 0.015 0.000 0.997 49 G N 1.919 110.783 108.800 0.107 0.000 2.782 49 G HA2 -0.174 3.793 3.960 0.012 0.000 0.228 49 G HA3 -0.174 3.793 3.960 0.012 0.000 0.228 49 G C -1.801 173.064 174.900 -0.057 0.000 1.372 49 G CA -0.021 45.110 45.100 0.051 0.000 0.862 49 G HN 0.069 nan 8.290 nan 0.000 0.547 50 P HA 0.206 nan 4.420 nan 0.000 0.227 50 P C 0.794 177.699 177.300 -0.658 0.000 1.161 50 P CA 1.322 64.155 63.100 -0.445 0.000 0.788 50 P CB 0.047 31.315 31.700 -0.720 0.000 0.822 51 F N -0.394 119.474 119.950 -0.137 0.000 2.825 51 F HA 0.324 4.855 4.527 0.006 0.000 0.322 51 F C -0.321 174.941 175.800 -0.897 0.000 1.127 51 F CA -0.590 57.167 58.000 -0.404 0.000 1.164 51 F CB 0.280 39.242 39.000 -0.063 0.000 1.101 51 F HN -0.193 nan 8.300 nan 0.000 0.529 52 D N -1.202 118.803 120.400 -0.658 0.000 2.661 52 D HA 0.707 5.354 4.640 0.012 0.000 0.228 52 D C -0.079 176.083 176.300 -0.230 0.000 1.210 52 D CA -0.612 53.083 54.000 -0.508 0.000 0.826 52 D CB 2.325 43.051 40.800 -0.125 0.000 1.542 52 D HN 0.151 nan 8.370 nan 0.000 0.447 53 G N -0.982 107.776 108.800 -0.069 0.000 2.349 53 G HA2 0.352 4.319 3.960 0.012 0.000 0.294 53 G HA3 0.352 4.319 3.960 0.012 0.000 0.294 53 G C 0.126 175.064 174.900 0.064 0.000 1.380 53 G CA -0.267 44.885 45.100 0.088 0.000 0.811 53 G HN 0.478 nan 8.290 nan 0.000 0.519 54 S N -1.404 114.337 115.700 0.069 0.000 2.527 54 S HA 0.220 4.697 4.470 0.012 0.000 0.222 54 S C 0.682 175.340 174.600 0.097 0.000 0.985 54 S CA 0.775 59.007 58.200 0.053 0.000 0.921 54 S CB 0.000 63.222 63.200 0.037 0.000 0.772 54 S HN 0.597 nan 8.310 nan 0.000 0.529 55 Q N -0.492 119.404 119.800 0.160 0.000 2.389 55 Q HA 0.539 4.887 4.340 0.012 0.000 0.277 55 Q C -2.089 174.023 176.000 0.186 0.000 1.082 55 Q CA -0.819 55.082 55.803 0.164 0.000 0.810 55 Q CB 2.142 30.987 28.738 0.178 0.000 1.374 55 Q HN 0.415 nan 8.270 nan 0.000 0.422 56 Y N 0.648 120.896 120.300 -0.088 0.000 2.361 56 Y HA 0.723 5.280 4.550 0.012 0.000 0.337 56 Y C -1.585 174.063 175.900 -0.420 0.000 0.965 56 Y CA -0.617 57.248 58.100 -0.392 0.000 1.091 56 Y CB 1.430 39.552 38.460 -0.563 0.000 1.182 56 Y HN 0.736 nan 8.280 nan 0.000 0.450 57 A N 6.805 128.814 122.820 -1.352 0.000 2.386 57 A HA 0.827 5.154 4.320 0.012 0.000 0.311 57 A C -2.207 174.509 177.584 -1.447 0.000 1.068 57 A CA -0.787 50.467 52.037 -1.305 0.000 0.743 57 A CB 1.500 19.733 19.000 -1.278 0.000 1.258 57 A HN 0.898 nan 8.150 nan 0.000 0.429 58 L N 1.102 121.546 121.223 -1.299 0.000 2.472 58 L HA 0.653 5.000 4.340 0.012 0.000 0.260 58 L C -0.896 175.717 176.870 -0.428 0.000 0.963 58 L CA -0.514 53.850 54.840 -0.793 0.000 0.829 58 L CB 2.005 43.735 42.059 -0.548 0.000 1.348 58 L HN 0.768 nan 8.230 nan 0.000 0.408 59 K N 2.594 122.839 120.400 -0.258 0.000 2.221 59 K HA 0.439 4.766 4.320 0.012 0.000 0.258 59 K C -0.391 176.054 176.600 -0.260 0.000 0.944 59 K CA -0.480 55.695 56.287 -0.186 0.000 0.823 59 K CB 1.957 34.336 32.500 -0.202 0.000 1.113 59 K HN 0.676 nan 8.250 nan 0.000 0.431 60 S N 0.979 116.316 115.700 -0.605 0.000 2.560 60 S HA -0.059 4.418 4.470 0.012 0.000 0.276 60 S C 1.035 175.330 174.600 -0.508 0.000 1.350 60 S CA 0.522 58.130 58.200 -0.986 0.000 1.024 60 S CB 0.380 62.569 63.200 -1.684 0.000 0.864 60 S HN 0.740 nan 8.310 nan 0.000 0.536 61 T N 0.848 115.167 114.554 -0.391 0.000 3.069 61 T HA 0.414 4.771 4.350 0.012 0.000 0.252 61 T C 1.266 175.812 174.700 -0.256 0.000 1.053 61 T CA 0.254 62.200 62.100 -0.257 0.000 0.964 61 T CB 0.107 68.880 68.868 -0.157 0.000 1.005 61 T HN 0.606 nan 8.240 nan 0.000 0.532 62 A N 1.479 124.097 122.820 -0.337 0.000 2.147 62 A HA 0.596 4.923 4.320 0.012 0.000 0.211 62 A C 1.338 178.722 177.584 -0.334 0.000 1.160 62 A CA 0.487 52.355 52.037 -0.282 0.000 0.781 62 A CB -0.077 18.771 19.000 -0.253 0.000 0.842 62 A HN 0.742 nan 8.150 nan 0.000 0.475 63 S N -2.194 113.225 115.700 -0.469 0.000 2.661 63 S HA 0.370 4.847 4.470 0.012 0.000 0.268 63 S C -1.069 173.232 174.600 -0.499 0.000 1.162 63 S CA -0.377 57.505 58.200 -0.529 0.000 0.817 63 S CB 0.398 63.046 63.200 -0.920 0.000 1.141 63 S HN -0.035 nan 8.310 nan 0.000 0.477 64 D N 1.168 121.325 120.400 -0.405 0.000 2.328 64 D HA 0.353 5.000 4.640 0.012 0.000 0.226 64 D C 0.884 177.056 176.300 -0.215 0.000 1.066 64 D CA 0.449 54.306 54.000 -0.238 0.000 0.861 64 D CB -0.026 40.733 40.800 -0.069 0.000 0.912 64 D HN 0.797 nan 8.370 nan 0.000 0.521 65 A N 0.759 123.300 122.820 -0.465 0.000 2.540 65 A HA 0.453 4.780 4.320 0.012 0.000 0.239 65 A C 0.385 177.991 177.584 0.037 0.000 1.061 65 A CA 0.330 52.246 52.037 -0.202 0.000 0.758 65 A CB 0.298 18.921 19.000 -0.629 0.000 0.991 65 A HN 0.199 nan 8.150 nan 0.000 0.502 66 A N 1.532 124.636 122.820 0.473 0.000 2.606 66 A HA 0.820 5.147 4.320 0.012 0.000 0.293 66 A C -0.720 177.230 177.584 0.609 0.000 1.082 66 A CA -0.406 51.880 52.037 0.416 0.000 0.685 66 A CB 0.907 19.958 19.000 0.084 0.000 1.284 66 A HN 1.922 nan 8.150 nan 0.000 0.408 67 F N -0.684 119.432 119.950 0.278 0.000 2.603 67 F HA 0.919 5.452 4.527 0.011 0.000 0.317 67 F C -1.154 174.624 175.800 -0.038 0.000 1.066 67 F CA -1.332 56.715 58.000 0.078 0.000 0.941 67 F CB 1.416 40.421 39.000 0.008 0.000 1.291 67 F HN 0.368 nan 8.300 nan 0.000 0.472 68 I N 2.468 123.088 120.570 0.084 0.000 2.468 68 I HA 0.585 4.762 4.170 0.012 0.000 0.285 68 I C -0.686 175.534 176.117 0.171 0.000 1.039 68 I CA -1.119 60.165 61.300 -0.026 0.000 1.074 68 I CB 1.864 39.844 38.000 -0.033 0.000 1.228 68 I HN 0.961 nan 8.210 nan 0.000 0.436 69 A N 4.668 127.619 122.820 0.218 0.000 2.289 69 A HA 0.811 5.138 4.320 0.012 0.000 0.298 69 A C 0.192 177.859 177.584 0.138 0.000 1.208 69 A CA -0.355 51.813 52.037 0.219 0.000 0.845 69 A CB 0.720 19.901 19.000 0.302 0.000 1.125 69 A HN 0.833 nan 8.150 nan 0.000 0.517 70 G N 0.336 109.201 108.800 0.109 0.000 2.452 70 G HA2 0.722 4.689 3.960 0.012 0.000 0.324 70 G HA3 0.722 4.689 3.960 0.012 0.000 0.324 70 G C 0.102 175.045 174.900 0.072 0.000 1.214 70 G CA 0.050 45.201 45.100 0.085 0.000 0.947 70 G HN 1.742 nan 8.290 nan 0.000 0.478 71 G N 0.514 109.347 108.800 0.055 0.000 2.579 71 G HA2 0.347 4.314 3.960 0.012 0.000 0.080 71 G HA3 0.347 4.314 3.960 0.012 0.000 0.080 71 G C -1.789 173.110 174.900 -0.001 0.000 1.040 71 G CA 0.135 45.255 45.100 0.034 0.000 1.118 71 G HN 0.831 nan 8.290 nan 0.000 0.485 72 D N 0.655 121.026 120.400 -0.048 0.000 2.330 72 D HA 0.578 5.225 4.640 0.012 0.000 0.249 72 D C -0.533 175.545 176.300 -0.371 0.000 1.306 72 D CA -0.200 53.707 54.000 -0.154 0.000 0.956 72 D CB 0.341 41.103 40.800 -0.063 0.000 1.261 72 D HN 0.412 nan 8.370 nan 0.000 0.544 73 L N 2.653 123.603 121.223 -0.455 0.000 2.333 73 L HA 0.650 4.997 4.340 0.012 0.000 0.269 73 L C -0.552 175.816 176.870 -0.837 0.000 1.010 73 L CA -0.915 53.662 54.840 -0.440 0.000 0.818 73 L CB 2.030 44.112 42.059 0.038 0.000 1.306 73 L HN 0.373 nan 8.230 nan 0.000 0.430 74 H N 0.356 119.173 119.070 -0.422 0.000 2.947 74 H HA 0.386 4.949 4.556 0.013 0.000 0.354 74 H C -1.721 173.465 175.328 -0.236 0.000 1.085 74 H CA -0.488 55.223 56.048 -0.563 0.000 1.253 74 H CB 2.167 31.194 29.762 -1.226 0.000 1.757 74 H HN 0.395 nan 8.280 nan 0.000 0.523 75 Y N 1.903 122.139 120.300 -0.107 0.000 2.341 75 Y HA 0.230 4.789 4.550 0.014 0.000 0.338 75 Y C 1.037 176.975 175.900 0.065 0.000 0.965 75 Y CA -0.844 57.306 58.100 0.084 0.000 1.108 75 Y CB 1.712 40.278 38.460 0.177 0.000 1.180 75 Y HN 0.831 nan 8.280 nan 0.000 0.458 76 T N 3.634 117.905 114.554 -0.472 0.000 3.088 76 T HA 0.023 4.380 4.350 0.012 0.000 0.259 76 T C 1.346 175.593 174.700 -0.756 0.000 1.122 76 T CA 0.810 62.651 62.100 -0.432 0.000 1.095 76 T CB -0.083 68.614 68.868 -0.286 0.000 0.930 76 T HN 0.721 nan 8.240 nan 0.000 0.508 77 L N 0.295 120.683 121.223 -1.390 0.000 5.352 77 L HA -0.313 4.035 4.340 0.012 0.000 0.053 77 L C 1.041 177.237 176.870 -1.124 0.000 2.872 77 L CA 2.298 56.471 54.840 -1.112 0.000 1.575 77 L CB -1.549 40.007 42.059 -0.837 0.000 2.871 77 L HN 0.307 nan 8.230 nan 0.000 0.934 78 F N 0.503 120.162 119.950 -0.485 0.000 2.776 78 F HA 0.271 4.801 4.527 0.005 0.000 0.300 78 F C 1.521 177.137 175.800 -0.306 0.000 1.116 78 F CA 0.562 58.331 58.000 -0.385 0.000 1.375 78 F CB -0.333 38.559 39.000 -0.179 0.000 1.109 78 F HN 0.133 nan 8.300 nan 0.000 0.585 79 S N 0.279 115.869 115.700 -0.184 0.000 2.585 79 S HA 0.097 4.574 4.470 0.012 0.000 0.273 79 S C 0.074 174.565 174.600 -0.180 0.000 1.339 79 S CA -0.637 57.475 58.200 -0.146 0.000 1.028 79 S CB 0.198 63.315 63.200 -0.138 0.000 0.906 79 S HN 0.231 nan 8.310 nan 0.000 0.528 80 N N 2.926 121.544 118.700 -0.137 0.000 2.520 80 N HA 0.240 4.987 4.740 0.012 0.000 0.273 80 N C -2.457 172.947 175.510 -0.177 0.000 1.155 80 N CA -1.027 51.937 53.050 -0.143 0.000 0.967 80 N CB 0.251 38.671 38.487 -0.111 0.000 1.092 80 N HN 0.406 nan 8.380 nan 0.000 0.457 81 P HA 0.052 nan 4.420 nan 0.000 0.282 81 P C -0.556 176.622 177.300 -0.204 0.000 1.262 81 P CA -0.453 62.542 63.100 -0.174 0.000 0.773 81 P CB 0.831 32.424 31.700 -0.179 0.000 0.879 82 S N 2.647 118.226 115.700 -0.200 0.000 2.568 82 S HA 0.016 4.494 4.470 0.012 0.000 0.282 82 S C 0.492 174.905 174.600 -0.311 0.000 1.338 82 S CA -0.161 57.824 58.200 -0.358 0.000 1.045 82 S CB -0.478 62.549 63.200 -0.289 0.000 0.873 82 S HN 0.609 nan 8.310 nan 0.000 0.516 83 H N -0.979 117.925 119.070 -0.278 0.000 2.756 83 H HA -0.116 4.449 4.556 0.016 0.000 0.315 83 H C -0.479 174.897 175.328 0.079 0.000 1.210 83 H CA 1.153 57.122 56.048 -0.132 0.000 1.150 83 H CB -2.621 27.159 29.762 0.030 0.000 1.463 83 H HN 0.748 nan 8.280 nan 0.000 0.427 84 T N 1.506 116.065 114.554 0.008 0.000 2.779 84 T HA 0.457 4.814 4.350 0.012 0.000 0.280 84 T C 0.568 175.584 174.700 0.526 0.000 0.987 84 T CA -0.724 61.498 62.100 0.202 0.000 0.966 84 T CB 1.974 70.857 68.868 0.026 0.000 0.933 84 T HN 0.195 nan 8.240 nan 0.000 0.442 85 L N 6.542 128.230 121.223 0.776 0.000 2.264 85 L HA 0.694 5.041 4.340 0.012 0.000 0.289 85 L C -0.780 176.397 176.870 0.512 0.000 1.044 85 L CA -0.220 54.960 54.840 0.567 0.000 0.807 85 L CB 0.150 42.413 42.059 0.340 0.000 1.192 85 L HN 0.722 nan 8.230 nan 0.000 0.425 86 W N 4.779 126.231 121.300 0.254 0.000 3.038 86 W HA 0.872 5.534 4.660 0.003 0.000 0.347 86 W C -0.241 176.423 176.519 0.242 0.000 1.219 86 W CA -0.556 56.911 57.345 0.203 0.000 1.142 86 W CB 0.564 30.107 29.460 0.139 0.000 1.484 86 W HN 0.935 nan 8.180 nan 0.000 0.586 87 G N 1.250 110.259 108.800 0.348 0.000 2.306 87 G HA2 -0.036 3.931 3.960 0.012 0.000 0.262 87 G HA3 -0.036 3.931 3.960 0.012 0.000 0.262 87 G C -1.691 173.299 174.900 0.150 0.000 1.263 87 G CA -1.109 44.076 45.100 0.142 0.000 1.088 87 G HN 0.549 nan 8.290 nan 0.000 0.489 88 K N -0.073 120.369 120.400 0.071 0.000 2.211 88 K HA 0.590 4.917 4.320 0.012 0.000 0.275 88 K C -0.976 175.657 176.600 0.055 0.000 1.024 88 K CA -0.628 55.704 56.287 0.074 0.000 0.887 88 K CB 2.003 34.542 32.500 0.064 0.000 1.084 88 K HN 0.409 nan 8.250 nan 0.000 0.463 89 L N 4.107 125.371 121.223 0.068 0.000 2.324 89 L HA 0.238 4.585 4.340 0.012 0.000 0.274 89 L C -0.006 176.902 176.870 0.063 0.000 1.012 89 L CA 0.126 55.006 54.840 0.066 0.000 0.859 89 L CB 0.885 42.985 42.059 0.068 0.000 1.224 89 L HN 0.598 nan 8.230 nan 0.000 0.429 90 D N 1.274 121.711 120.400 0.062 0.000 2.271 90 D HA 0.098 4.746 4.640 0.012 0.000 0.206 90 D C 0.175 176.518 176.300 0.073 0.000 0.967 90 D CA 0.902 54.940 54.000 0.062 0.000 0.867 90 D CB 0.529 41.362 40.800 0.055 0.000 0.960 90 D HN 0.548 nan 8.370 nan 0.000 0.509 91 S N -0.204 115.543 115.700 0.080 0.000 2.550 91 S HA 0.572 5.049 4.470 0.012 0.000 0.270 91 S C -1.209 173.455 174.600 0.107 0.000 1.145 91 S CA -0.946 57.311 58.200 0.094 0.000 0.852 91 S CB 2.227 65.473 63.200 0.076 0.000 1.119 91 S HN -0.091 nan 8.310 nan 0.000 0.465 92 I N 1.762 122.415 120.570 0.139 0.000 2.447 92 I HA 0.636 4.813 4.170 0.012 0.000 0.287 92 I C -0.125 176.070 176.117 0.130 0.000 1.023 92 I CA -0.598 60.787 61.300 0.141 0.000 1.083 92 I CB 1.218 39.284 38.000 0.109 0.000 1.245 92 I HN 1.032 nan 8.210 nan 0.000 0.434 93 A N 8.021 130.884 122.820 0.072 0.000 2.318 93 A HA 0.872 5.199 4.320 0.012 0.000 0.324 93 A C -0.834 176.741 177.584 -0.016 0.000 1.170 93 A CA -0.490 51.540 52.037 -0.011 0.000 0.810 93 A CB 1.157 20.150 19.000 -0.011 0.000 1.198 93 A HN 0.666 nan 8.150 nan 0.000 0.484 94 L N 2.351 123.505 121.223 -0.115 0.000 2.346 94 L HA 0.858 5.205 4.340 0.012 0.000 0.274 94 L C 0.710 177.593 176.870 0.022 0.000 1.007 94 L CA -0.291 54.434 54.840 -0.191 0.000 0.818 94 L CB 2.145 43.844 42.059 -0.600 0.000 1.284 94 L HN 0.987 nan 8.230 nan 0.000 0.424 95 G N 1.204 110.175 108.800 0.285 0.000 2.474 95 G HA2 0.123 4.091 3.960 0.012 0.000 0.234 95 G HA3 0.123 4.091 3.960 0.012 0.000 0.234 95 G C -2.288 172.863 174.900 0.418 0.000 1.204 95 G CA -0.328 44.966 45.100 0.324 0.000 0.939 95 G HN 0.480 nan 8.290 nan 0.000 0.491 96 D N 0.466 121.026 120.400 0.267 0.000 2.629 96 D HA 0.535 5.182 4.640 0.012 0.000 0.250 96 D C -0.730 175.645 176.300 0.124 0.000 1.126 96 D CA 0.403 54.544 54.000 0.236 0.000 0.852 96 D CB 1.466 42.415 40.800 0.249 0.000 1.335 96 D HN 0.712 nan 8.370 nan 0.000 0.518 97 T N 1.976 116.574 114.554 0.074 0.000 0.564 97 T HA -0.143 4.214 4.350 0.012 0.000 0.771 97 T C -0.057 174.649 174.700 0.010 0.000 0.992 97 T CA -0.042 62.069 62.100 0.020 0.000 4.064 97 T CB -0.836 68.045 68.868 0.022 0.000 2.295 97 T HN 0.383 nan 8.240 nan 0.000 0.396 98 L N 3.670 124.878 121.223 -0.025 0.000 2.350 98 L HA 0.685 5.032 4.340 0.012 0.000 0.275 98 L C 1.279 178.161 176.870 0.020 0.000 1.099 98 L CA -0.435 54.393 54.840 -0.020 0.000 0.808 98 L CB 1.358 43.361 42.059 -0.093 0.000 1.149 98 L HN 0.929 nan 8.230 nan 0.000 0.442 99 T N -0.799 113.789 114.554 0.057 0.000 2.887 99 T HA 0.845 5.202 4.350 0.012 0.000 0.292 99 T C 0.144 174.894 174.700 0.083 0.000 1.087 99 T CA -0.072 62.059 62.100 0.052 0.000 1.009 99 T CB 1.982 70.862 68.868 0.020 0.000 1.203 99 T HN 1.043 nan 8.240 nan 0.000 0.518 100 G N -0.334 108.472 108.800 0.010 0.000 2.542 100 G HA2 0.416 4.383 3.960 0.012 0.000 0.235 100 G HA3 0.416 4.383 3.960 0.012 0.000 0.235 100 G C 0.234 174.978 174.900 -0.260 0.000 1.286 100 G CA 0.164 45.211 45.100 -0.088 0.000 0.904 100 G HN 2.745 nan 8.290 nan 0.000 0.577 101 G N -3.376 105.078 108.800 -0.577 0.000 2.369 101 G HA2 0.583 4.550 3.960 0.012 0.000 0.295 101 G HA3 0.583 4.550 3.960 0.012 0.000 0.295 101 G C 0.876 175.468 174.900 -0.514 0.000 1.298 101 G CA 1.108 45.629 45.100 -0.965 0.000 0.940 101 G HN 2.289 nan 8.290 nan 0.000 0.536 102 A N -0.284 122.304 122.820 -0.388 0.000 1.940 102 A HA 0.088 4.415 4.320 0.012 0.000 0.219 102 A C 2.675 180.172 177.584 -0.145 0.000 1.176 102 A CA 3.551 55.466 52.037 -0.204 0.000 0.631 102 A CB -0.920 18.006 19.000 -0.124 0.000 0.814 102 A HN 2.174 nan 8.150 nan 0.000 0.446 103 S N -0.310 115.308 115.700 -0.137 0.000 2.555 103 S HA -0.002 4.475 4.470 0.012 0.000 0.230 103 S C 1.199 175.748 174.600 -0.086 0.000 0.978 103 S CA 1.130 59.276 58.200 -0.091 0.000 0.934 103 S CB -0.408 62.747 63.200 -0.074 0.000 0.766 103 S HN 0.960 nan 8.310 nan 0.000 0.533 104 S N -1.139 114.496 115.700 -0.110 0.000 2.846 104 S HA 0.628 5.105 4.470 0.012 0.000 0.249 104 S C 1.073 175.623 174.600 -0.083 0.000 1.028 104 S CA 0.011 58.160 58.200 -0.086 0.000 1.043 104 S CB 0.219 63.371 63.200 -0.080 0.000 0.990 104 S HN 1.301 nan 8.310 nan 0.000 0.564 105 G N -0.112 108.633 108.800 -0.091 0.000 2.163 105 G HA2 0.349 4.316 3.960 0.012 0.000 0.213 105 G HA3 0.349 4.316 3.960 0.012 0.000 0.213 105 G C 0.685 175.534 174.900 -0.084 0.000 0.991 105 G CA -0.152 44.904 45.100 -0.073 0.000 0.653 105 G HN 1.997 nan 8.290 nan 0.000 0.518 106 G N -1.843 106.870 108.800 -0.145 0.000 2.406 106 G HA2 0.380 4.347 3.960 0.012 0.000 0.680 106 G HA3 0.380 4.347 3.960 0.012 0.000 0.680 106 G C -0.473 174.305 174.900 -0.203 0.000 1.338 106 G CA -0.226 44.776 45.100 -0.164 0.000 0.941 106 G HN 1.092 nan 8.290 nan 0.000 0.633 107 Y N 0.134 120.401 120.300 -0.055 0.000 2.480 107 Y HA 0.501 5.058 4.550 0.010 0.000 0.338 107 Y C 1.155 177.020 175.900 -0.057 0.000 1.220 107 Y CA 1.241 59.297 58.100 -0.073 0.000 1.430 107 Y CB 1.227 39.618 38.460 -0.114 0.000 1.311 107 Y HN 1.126 nan 8.280 nan 0.000 0.575 108 A N 2.803 125.698 122.820 0.126 0.000 2.532 108 A HA 0.820 5.147 4.320 0.012 0.000 0.290 108 A C -1.618 175.994 177.584 0.046 0.000 1.143 108 A CA -0.927 51.144 52.037 0.058 0.000 0.728 108 A CB 1.201 20.215 19.000 0.025 0.000 1.317 108 A HN 0.686 nan 8.150 nan 0.000 0.414 109 L N 0.574 121.814 121.223 0.028 0.000 2.309 109 L HA 0.319 4.666 4.340 0.012 0.000 0.282 109 L C 0.878 177.763 176.870 0.025 0.000 1.036 109 L CA -0.406 54.453 54.840 0.031 0.000 0.806 109 L CB 1.670 43.752 42.059 0.038 0.000 1.220 109 L HN 1.037 nan 8.230 nan 0.000 0.429 110 D N 0.517 120.935 120.400 0.029 0.000 2.144 110 D HA -0.100 4.547 4.640 0.012 0.000 0.200 110 D C 0.053 176.365 176.300 0.021 0.000 0.978 110 D CA 1.106 55.118 54.000 0.021 0.000 0.833 110 D CB 0.451 41.265 40.800 0.023 0.000 0.961 110 D HN 0.392 nan 8.370 nan 0.000 0.470 111 S N 0.048 115.772 115.700 0.039 0.000 2.733 111 S HA 0.206 4.683 4.470 0.012 0.000 0.307 111 S C -0.943 173.683 174.600 0.042 0.000 1.127 111 S CA -0.718 57.503 58.200 0.035 0.000 1.097 111 S CB 1.699 64.930 63.200 0.053 0.000 1.003 111 S HN 0.216 nan 8.310 nan 0.000 0.477 112 Q N 2.640 122.440 119.800 -0.001 0.000 2.314 112 Q HA 0.227 4.574 4.340 0.012 0.000 0.257 112 Q C 0.318 176.277 176.000 -0.069 0.000 0.975 112 Q CA -0.093 55.691 55.803 -0.032 0.000 0.933 112 Q CB 0.599 29.297 28.738 -0.066 0.000 1.195 112 Q HN 0.704 nan 8.270 nan 0.000 0.426 113 E N 2.174 122.331 120.200 -0.071 0.000 2.079 113 E HA 0.072 4.429 4.350 0.012 0.000 0.191 113 E C -0.332 175.992 176.600 -0.459 0.000 0.961 113 E CA 0.485 56.798 56.400 -0.146 0.000 0.823 113 E CB 0.781 30.469 29.700 -0.021 0.000 0.789 113 E HN 0.361 nan 8.360 nan 0.000 0.459 114 V N 0.276 119.866 119.914 -0.541 0.000 2.932 114 V HA 0.332 4.459 4.120 0.012 0.000 0.307 114 V C -0.994 174.735 176.094 -0.608 0.000 1.147 114 V CA -0.893 60.962 62.300 -0.740 0.000 0.951 114 V CB 2.039 33.221 31.823 -1.070 0.000 1.031 114 V HN 0.006 nan 8.190 nan 0.000 0.426 115 S N 3.147 118.475 115.700 -0.620 0.000 2.557 115 S HA 0.805 5.282 4.470 0.012 0.000 0.291 115 S C -1.442 172.851 174.600 -0.511 0.000 1.116 115 S CA -0.358 57.576 58.200 -0.444 0.000 0.992 115 S CB 0.756 63.825 63.200 -0.219 0.000 1.028 115 S HN 0.406 nan 8.310 nan 0.000 0.484 116 F N 3.651 123.583 119.950 -0.031 0.000 2.361 116 F HA 0.539 5.072 4.527 0.011 0.000 0.364 116 F C 0.930 176.733 175.800 0.006 0.000 1.117 116 F CA -0.413 57.586 58.000 -0.002 0.000 1.071 116 F CB 1.490 40.487 39.000 -0.006 0.000 1.188 116 F HN 0.592 nan 8.300 nan 0.000 0.464 117 S N 1.080 116.870 115.700 0.150 0.000 2.745 117 S HA 0.516 4.994 4.470 0.012 0.000 0.306 117 S C -0.069 174.591 174.600 0.100 0.000 1.137 117 S CA -0.994 57.270 58.200 0.105 0.000 0.900 117 S CB 1.409 64.650 63.200 0.070 0.000 1.176 117 S HN 0.582 nan 8.310 nan 0.000 0.520 118 N N -0.401 118.346 118.700 0.078 0.000 2.727 118 N HA -0.131 4.616 4.740 0.012 0.000 0.249 118 N C 0.319 175.870 175.510 0.069 0.000 1.048 118 N CA 0.794 53.885 53.050 0.068 0.000 0.714 118 N CB -1.781 36.745 38.487 0.065 0.000 0.959 118 N HN 0.645 nan 8.380 nan 0.000 0.544 119 L N -1.036 120.230 121.223 0.072 0.000 2.141 119 L HA 0.047 4.395 4.340 0.012 0.000 0.209 119 L C 2.015 178.915 176.870 0.050 0.000 1.094 119 L CA 0.902 55.780 54.840 0.063 0.000 0.763 119 L CB -0.491 41.603 42.059 0.060 0.000 0.908 119 L HN 0.519 nan 8.230 nan 0.000 0.437 120 G N 0.812 109.643 108.800 0.052 0.000 2.198 120 G HA2 -0.285 3.682 3.960 0.012 0.000 0.260 120 G HA3 -0.285 3.682 3.960 0.012 0.000 0.260 120 G C 0.094 175.024 174.900 0.050 0.000 1.025 120 G CA -0.029 45.101 45.100 0.049 0.000 0.769 120 G HN 0.229 nan 8.290 nan 0.000 0.507 121 L N 0.240 121.495 121.223 0.053 0.000 2.326 121 L HA 0.657 5.004 4.340 0.012 0.000 0.278 121 L C -0.142 176.774 176.870 0.076 0.000 1.092 121 L CA -0.691 54.184 54.840 0.058 0.000 0.810 121 L CB 1.484 43.574 42.059 0.050 0.000 1.153 121 L HN 0.154 nan 8.230 nan 0.000 0.439 122 D N 1.377 121.829 120.400 0.087 0.000 2.763 122 D HA 0.294 4.941 4.640 0.012 0.000 0.235 122 D C -1.501 174.879 176.300 0.133 0.000 1.334 122 D CA -0.253 53.816 54.000 0.116 0.000 0.950 122 D CB 1.940 42.802 40.800 0.104 0.000 1.433 122 D HN 0.313 nan 8.370 nan 0.000 0.580 123 S N 4.665 120.477 115.700 0.187 0.000 2.498 123 S HA 0.609 5.086 4.470 0.012 0.000 0.317 123 S C -2.447 172.315 174.600 0.270 0.000 1.090 123 S CA -1.023 57.294 58.200 0.195 0.000 1.089 123 S CB 2.032 65.357 63.200 0.208 0.000 0.997 123 S HN 0.381 nan 8.310 nan 0.000 0.470 124 P HA 0.279 nan 4.420 nan 0.000 0.276 124 P C 0.870 178.095 177.300 -0.124 0.000 1.244 124 P CA -0.619 62.517 63.100 0.060 0.000 0.801 124 P CB 0.916 32.605 31.700 -0.017 0.000 1.006 125 I N 1.361 121.580 120.570 -0.585 0.000 2.361 125 I HA -0.275 3.902 4.170 0.012 0.000 0.251 125 I C 2.046 177.886 176.117 -0.461 0.000 1.133 125 I CA 1.493 62.230 61.300 -0.938 0.000 1.413 125 I CB -0.293 36.747 38.000 -1.599 0.000 1.073 125 I HN 0.368 nan 8.210 nan 0.000 0.424 126 A N -0.277 122.354 122.820 -0.316 0.000 2.070 126 A HA -0.245 4.082 4.320 0.012 0.000 0.220 126 A C 2.105 179.600 177.584 -0.150 0.000 1.159 126 A CA 1.362 53.275 52.037 -0.207 0.000 0.656 126 A CB -0.476 18.433 19.000 -0.152 0.000 0.800 126 A HN 0.601 nan 8.150 nan 0.000 0.453 127 Q N -1.011 118.717 119.800 -0.120 0.000 2.435 127 Q HA 0.240 4.587 4.340 0.012 0.000 0.207 127 Q C 1.445 177.386 176.000 -0.098 0.000 0.956 127 Q CA 0.194 55.951 55.803 -0.077 0.000 0.917 127 Q CB -0.211 28.511 28.738 -0.028 0.000 0.997 127 Q HN 0.784 nan 8.270 nan 0.000 0.497 128 G N 1.683 110.400 108.800 -0.137 0.000 2.582 128 G HA2 -0.405 3.562 3.960 0.012 0.000 0.288 128 G HA3 -0.405 3.562 3.960 0.012 0.000 0.288 128 G C 0.268 175.044 174.900 -0.207 0.000 1.247 128 G CA 0.368 45.368 45.100 -0.167 0.000 0.972 128 G HN 0.394 nan 8.290 nan 0.000 0.557 129 R N 0.518 120.823 120.500 -0.325 0.000 2.323 129 R HA 0.092 4.439 4.340 0.012 0.000 0.198 129 R C 1.607 177.753 176.300 -0.256 0.000 0.988 129 R CA 0.894 56.622 56.100 -0.619 0.000 1.041 129 R CB -0.094 29.835 30.300 -0.619 0.000 0.926 129 R HN 0.501 nan 8.270 nan 0.000 0.476 130 D N 0.341 120.669 120.400 -0.121 0.000 2.340 130 D HA 0.007 4.654 4.640 0.012 0.000 0.220 130 D C 0.566 176.878 176.300 0.020 0.000 1.039 130 D CA 0.084 54.065 54.000 -0.031 0.000 0.866 130 D CB 0.155 40.935 40.800 -0.032 0.000 0.913 130 D HN 0.169 nan 8.370 nan 0.000 0.523 131 G N -0.595 108.228 108.800 0.039 0.000 2.432 131 G HA2 0.063 4.030 3.960 0.012 0.000 0.239 131 G HA3 0.063 4.030 3.960 0.012 0.000 0.239 131 G C 1.087 176.065 174.900 0.131 0.000 1.291 131 G CA -0.099 45.059 45.100 0.097 0.000 0.863 131 G HN 0.078 nan 8.290 nan 0.000 0.560 132 T N 1.782 116.397 114.554 0.102 0.000 2.788 132 T HA -0.167 4.190 4.350 0.012 0.000 0.268 132 T C 2.660 177.421 174.700 0.102 0.000 1.044 132 T CA 1.314 63.466 62.100 0.087 0.000 1.139 132 T CB -0.126 68.776 68.868 0.057 0.000 0.867 132 T HN 0.213 nan 8.240 nan 0.000 0.454 133 V N 0.873 120.865 119.914 0.131 0.000 2.295 133 V HA -0.220 3.907 4.120 0.012 0.000 0.246 133 V C 2.232 178.415 176.094 0.148 0.000 1.049 133 V CA 2.172 64.549 62.300 0.130 0.000 1.024 133 V CB -0.678 31.241 31.823 0.161 0.000 0.648 133 V HN 0.589 nan 8.190 nan 0.000 0.447 134 H N 0.573 119.716 119.070 0.121 0.000 2.290 134 H HA -0.171 4.391 4.556 0.011 0.000 0.298 134 H C 2.328 177.729 175.328 0.122 0.000 1.087 134 H CA 2.209 58.333 56.048 0.127 0.000 1.291 134 H CB -0.021 29.808 29.762 0.113 0.000 1.369 134 H HN 0.323 nan 8.280 nan 0.000 0.492 135 K N -0.406 120.124 120.400 0.217 0.000 2.057 135 K HA -0.104 4.224 4.320 0.012 0.000 0.207 135 K C 2.271 178.907 176.600 0.060 0.000 1.049 135 K CA 1.327 57.718 56.287 0.175 0.000 0.931 135 K CB -0.064 32.528 32.500 0.153 0.000 0.714 135 K HN 0.129 nan 8.250 nan 0.000 0.440 136 V N 0.912 120.831 119.914 0.007 0.000 2.261 136 V HA -0.226 3.902 4.120 0.012 0.000 0.246 136 V C 2.238 178.239 176.094 -0.155 0.000 1.047 136 V CA 1.597 63.851 62.300 -0.077 0.000 1.015 136 V CB -0.274 31.505 31.823 -0.074 0.000 0.642 136 V HN 0.088 nan 8.190 nan 0.000 0.446 137 V N -1.000 118.841 119.914 -0.122 0.000 2.379 137 V HA -0.238 3.889 4.120 0.012 0.000 0.245 137 V C 2.220 178.222 176.094 -0.152 0.000 1.044 137 V CA 2.097 64.296 62.300 -0.169 0.000 1.036 137 V CB -0.842 30.964 31.823 -0.028 0.000 0.664 137 V HN 0.655 nan 8.190 nan 0.000 0.453 138 Y N 2.277 122.409 120.300 -0.280 0.000 2.165 138 Y HA -0.172 4.385 4.550 0.012 0.000 0.286 138 Y C 2.301 178.102 175.900 -0.164 0.000 1.155 138 Y CA 1.664 59.612 58.100 -0.252 0.000 1.164 138 Y CB -0.928 37.300 38.460 -0.385 0.000 0.978 138 Y HN 0.180 nan 8.280 nan 0.000 0.513 139 G N 0.571 109.203 108.800 -0.279 0.000 2.446 139 G HA2 -0.262 3.705 3.960 0.012 0.000 0.217 139 G HA3 -0.262 3.705 3.960 0.012 0.000 0.217 139 G C 1.695 176.373 174.900 -0.370 0.000 1.168 139 G CA 1.319 46.213 45.100 -0.344 0.000 0.771 139 G HN 0.477 nan 8.290 nan 0.000 0.551 140 L N -0.116 120.861 121.223 -0.409 0.000 2.191 140 L HA -0.020 4.327 4.340 0.012 0.000 0.212 140 L C 3.015 179.675 176.870 -0.350 0.000 1.103 140 L CA 0.653 55.177 54.840 -0.526 0.000 0.769 140 L CB -0.341 41.040 42.059 -1.129 0.000 0.908 140 L HN 0.243 nan 8.230 nan 0.000 0.438 141 M N -0.510 119.007 119.600 -0.138 0.000 2.267 141 M HA -0.162 4.325 4.480 0.012 0.000 0.263 141 M C 1.968 178.269 176.300 0.001 0.000 1.063 141 M CA 1.915 57.298 55.300 0.138 0.000 1.090 141 M CB -0.306 32.362 32.600 0.114 0.000 1.392 141 M HN 0.347 nan 8.290 nan 0.000 0.422 142 S N -1.395 114.160 115.700 -0.241 0.000 2.568 142 S HA 0.411 4.888 4.470 0.012 0.000 0.232 142 S C 1.242 175.546 174.600 -0.493 0.000 0.975 142 S CA 0.091 58.172 58.200 -0.198 0.000 0.949 142 S CB 0.291 63.382 63.200 -0.182 0.000 0.829 142 S HN 0.645 nan 8.310 nan 0.000 0.479 143 G N 1.413 109.535 108.800 -1.131 0.000 2.143 143 G HA2 -0.238 3.729 3.960 0.012 0.000 0.249 143 G HA3 -0.238 3.729 3.960 0.012 0.000 0.249 143 G C -0.297 174.376 174.900 -0.378 0.000 0.981 143 G CA 0.126 44.497 45.100 -1.214 0.000 0.665 143 G HN 0.623 nan 8.290 nan 0.000 0.528 144 D N 1.063 121.292 120.400 -0.285 0.000 2.365 144 D HA 0.475 5.122 4.640 0.012 0.000 0.237 144 D C 1.586 177.816 176.300 -0.118 0.000 1.190 144 D CA 0.315 54.219 54.000 -0.159 0.000 0.867 144 D CB 0.620 41.316 40.800 -0.174 0.000 1.050 144 D HN 0.288 nan 8.370 nan 0.000 0.491 145 S N 1.426 117.103 115.700 -0.038 0.000 2.605 145 S HA 0.011 4.488 4.470 0.012 0.000 0.217 145 S C 1.634 176.187 174.600 -0.079 0.000 0.958 145 S CA -0.310 57.855 58.200 -0.057 0.000 0.919 145 S CB 0.216 63.430 63.200 0.022 0.000 0.780 145 S HN 0.243 nan 8.310 nan 0.000 0.507 146 S N 2.629 118.289 115.700 -0.066 0.000 2.359 146 S HA -0.071 4.407 4.470 0.012 0.000 0.224 146 S C 2.329 176.890 174.600 -0.066 0.000 1.035 146 S CA 1.395 59.563 58.200 -0.054 0.000 1.018 146 S CB -0.766 62.410 63.200 -0.039 0.000 0.876 146 S HN 0.821 nan 8.310 nan 0.000 0.448 147 A N 1.319 124.097 122.820 -0.070 0.000 1.898 147 A HA -0.022 4.305 4.320 0.012 0.000 0.216 147 A C 2.138 179.662 177.584 -0.100 0.000 1.181 147 A CA 1.418 53.418 52.037 -0.062 0.000 0.620 147 A CB -0.780 18.198 19.000 -0.036 0.000 0.819 147 A HN 0.408 nan 8.150 nan 0.000 0.442 148 L N -0.012 121.123 121.223 -0.147 0.000 2.012 148 L HA -0.247 4.100 4.340 0.012 0.000 0.210 148 L C 2.514 179.243 176.870 -0.234 0.000 1.073 148 L CA 2.811 57.524 54.840 -0.212 0.000 0.748 148 L CB -0.800 41.096 42.059 -0.270 0.000 0.891 148 L HN 0.616 nan 8.230 nan 0.000 0.431 149 Q N -0.927 118.764 119.800 -0.182 0.000 2.084 149 Q HA -0.161 4.186 4.340 0.012 0.000 0.202 149 Q C 2.083 178.004 176.000 -0.130 0.000 0.978 149 Q CA 1.743 57.450 55.803 -0.161 0.000 0.844 149 Q CB -0.538 28.146 28.738 -0.091 0.000 0.898 149 Q HN 0.640 nan 8.270 nan 0.000 0.426 150 G N 0.229 108.972 108.800 -0.096 0.000 2.442 150 G HA2 -0.268 3.699 3.960 0.012 0.000 0.219 150 G HA3 -0.268 3.699 3.960 0.012 0.000 0.219 150 G C 1.360 176.213 174.900 -0.077 0.000 1.141 150 G CA 0.669 45.728 45.100 -0.070 0.000 0.763 150 G HN 0.289 nan 8.290 nan 0.000 0.554 151 Q N 0.074 119.815 119.800 -0.098 0.000 2.083 151 Q HA 0.021 4.368 4.340 0.012 0.000 0.198 151 Q C 2.781 178.713 176.000 -0.114 0.000 0.969 151 Q CA 0.483 56.232 55.803 -0.090 0.000 0.838 151 Q CB -0.362 28.323 28.738 -0.088 0.000 0.900 151 Q HN 0.418 nan 8.270 nan 0.000 0.436 152 I N 1.307 121.761 120.570 -0.193 0.000 2.208 152 I HA -0.245 3.932 4.170 0.012 0.000 0.245 152 I C 1.995 178.046 176.117 -0.109 0.000 1.097 152 I CA 1.427 62.600 61.300 -0.211 0.000 1.363 152 I CB -1.257 36.489 38.000 -0.423 0.000 1.051 152 I HN 0.203 nan 8.210 nan 0.000 0.413 153 D N 0.804 121.146 120.400 -0.097 0.000 2.117 153 D HA -0.133 4.514 4.640 0.012 0.000 0.197 153 D C 2.206 178.482 176.300 -0.040 0.000 0.987 153 D CA 1.579 55.543 54.000 -0.060 0.000 0.829 153 D CB 0.175 40.942 40.800 -0.054 0.000 0.961 153 D HN 0.279 nan 8.370 nan 0.000 0.460 154 A N -0.099 122.697 122.820 -0.039 0.000 1.898 154 A HA -0.061 4.266 4.320 0.012 0.000 0.216 154 A C 2.375 179.951 177.584 -0.014 0.000 1.181 154 A CA 0.942 52.965 52.037 -0.023 0.000 0.620 154 A CB -0.774 18.213 19.000 -0.021 0.000 0.819 154 A HN 0.348 nan 8.150 nan 0.000 0.442 155 L N -0.681 120.532 121.223 -0.017 0.000 2.093 155 L HA -0.141 4.206 4.340 0.012 0.000 0.208 155 L C 2.530 179.406 176.870 0.010 0.000 1.085 155 L CA 0.841 55.681 54.840 0.001 0.000 0.755 155 L CB -0.447 41.614 42.059 0.004 0.000 0.904 155 L HN 0.371 nan 8.230 nan 0.000 0.435 156 L N -0.431 120.794 121.223 0.003 0.000 2.056 156 L HA -0.209 4.138 4.340 0.012 0.000 0.207 156 L C 2.559 179.431 176.870 0.004 0.000 1.078 156 L CA 1.351 56.197 54.840 0.009 0.000 0.749 156 L CB -0.391 41.666 42.059 -0.003 0.000 0.901 156 L HN 0.184 nan 8.230 nan 0.000 0.433 157 K N -0.017 120.380 120.400 -0.004 0.000 2.209 157 K HA -0.126 4.201 4.320 0.012 0.000 0.204 157 K C 2.140 178.741 176.600 0.003 0.000 1.048 157 K CA 1.174 57.459 56.287 -0.003 0.000 0.940 157 K CB -0.190 32.305 32.500 -0.008 0.000 0.729 157 K HN 0.286 nan 8.250 nan 0.000 0.451 158 A N 0.777 123.601 122.820 0.006 0.000 2.015 158 A HA -0.087 4.240 4.320 0.012 0.000 0.219 158 A C 2.256 179.849 177.584 0.015 0.000 1.163 158 A CA 1.097 53.140 52.037 0.010 0.000 0.646 158 A CB -0.361 18.646 19.000 0.012 0.000 0.806 158 A HN 0.058 nan 8.150 nan 0.000 0.448 159 V N -0.068 119.857 119.914 0.018 0.000 2.307 159 V HA -0.034 4.093 4.120 0.012 0.000 0.245 159 V C 0.656 176.760 176.094 0.017 0.000 1.045 159 V CA 1.898 64.211 62.300 0.022 0.000 1.024 159 V CB -0.484 31.357 31.823 0.029 0.000 0.651 159 V HN 0.724 nan 8.190 nan 0.000 0.449 160 D N -1.880 118.527 120.400 0.013 0.000 2.795 160 D HA 0.181 4.828 4.640 0.012 0.000 0.206 160 D C -2.508 173.794 176.300 0.004 0.000 1.278 160 D CA -1.312 52.693 54.000 0.009 0.000 0.839 160 D CB 1.912 42.718 40.800 0.011 0.000 1.700 160 D HN -0.060 nan 8.370 nan 0.000 0.549 161 P HA -0.067 nan 4.420 nan 0.000 0.230 161 P C 0.960 178.258 177.300 -0.004 0.000 1.158 161 P CA 0.659 63.759 63.100 -0.001 0.000 0.769 161 P CB 0.093 31.793 31.700 -0.001 0.000 0.807 162 S N -1.407 114.292 115.700 -0.003 0.000 2.561 162 S HA 0.047 4.524 4.470 0.012 0.000 0.225 162 S C 0.891 175.485 174.600 -0.010 0.000 0.977 162 S CA -0.056 58.141 58.200 -0.006 0.000 0.926 162 S CB -0.874 62.325 63.200 -0.003 0.000 0.769 162 S HN 0.051 nan 8.310 nan 0.000 0.533 163 L N 2.426 123.643 121.223 -0.010 0.000 2.343 163 L HA 0.671 5.019 4.340 0.012 0.000 0.275 163 L C 0.310 177.167 176.870 -0.022 0.000 1.056 163 L CA -0.423 54.407 54.840 -0.016 0.000 0.804 163 L CB 1.604 43.658 42.059 -0.008 0.000 1.203 163 L HN 0.440 nan 8.230 nan 0.000 0.440 164 S N 0.320 115.999 115.700 -0.036 0.000 2.703 164 S HA 0.303 4.780 4.470 0.012 0.000 0.273 164 S C 0.214 174.780 174.600 -0.058 0.000 1.178 164 S CA -0.695 57.481 58.200 -0.039 0.000 0.838 164 S CB 0.703 63.883 63.200 -0.033 0.000 1.178 164 S HN 0.502 nan 8.310 nan 0.000 0.494 165 I N -0.387 120.150 120.570 -0.055 0.000 3.083 165 I HA 0.191 4.368 4.170 0.012 0.000 0.273 165 I C 1.117 177.195 176.117 -0.066 0.000 1.297 165 I CA 0.824 62.086 61.300 -0.064 0.000 1.452 165 I CB -1.065 36.904 38.000 -0.052 0.000 1.078 165 I HN 0.532 nan 8.210 nan 0.000 0.484 166 N N 0.744 119.410 118.700 -0.056 0.000 2.336 166 N HA 0.114 4.861 4.740 0.012 0.000 0.189 166 N C 0.236 175.705 175.510 -0.069 0.000 1.113 166 N CA 0.159 53.179 53.050 -0.051 0.000 0.858 166 N CB 0.125 38.592 38.487 -0.034 0.000 0.970 166 N HN 0.333 nan 8.380 nan 0.000 0.471 167 S N 0.767 116.410 115.700 -0.094 0.000 2.576 167 S HA 0.126 4.603 4.470 0.012 0.000 0.276 167 S C 0.957 175.446 174.600 -0.186 0.000 1.339 167 S CA -0.429 57.703 58.200 -0.113 0.000 1.039 167 S CB 0.998 64.132 63.200 -0.109 0.000 0.902 167 S HN 0.356 nan 8.310 nan 0.000 0.516 168 T N 0.100 114.567 114.554 -0.145 0.000 2.882 168 T HA 0.357 4.714 4.350 0.012 0.000 0.287 168 T C 0.864 175.397 174.700 -0.279 0.000 1.014 168 T CA -0.522 61.478 62.100 -0.167 0.000 1.049 168 T CB 0.071 68.921 68.868 -0.031 0.000 1.001 168 T HN 0.337 nan 8.240 nan 0.000 0.525 169 F N 0.543 120.371 119.950 -0.203 0.000 2.161 169 F HA -0.040 4.494 4.527 0.012 0.000 0.300 169 F C 2.349 177.869 175.800 -0.468 0.000 1.089 169 F CA 1.295 58.966 58.000 -0.548 0.000 1.282 169 F CB -0.670 37.635 39.000 -1.157 0.000 1.010 169 F HN 0.555 nan 8.300 nan 0.000 0.485 170 D N 0.048 120.393 120.400 -0.091 0.000 2.116 170 D HA -0.205 4.442 4.640 0.012 0.000 0.193 170 D C 2.198 178.513 176.300 0.026 0.000 0.998 170 D CA 1.412 55.425 54.000 0.023 0.000 0.836 170 D CB -0.488 40.345 40.800 0.056 0.000 0.951 170 D HN 0.392 nan 8.370 nan 0.000 0.449 171 Q N -0.202 119.591 119.800 -0.012 0.000 2.119 171 Q HA -0.034 4.313 4.340 0.012 0.000 0.201 171 Q C 2.510 178.512 176.000 0.003 0.000 0.972 171 Q CA 0.640 56.439 55.803 -0.006 0.000 0.847 171 Q CB -0.024 28.698 28.738 -0.028 0.000 0.903 171 Q HN 0.314 nan 8.270 nan 0.000 0.433 172 L N -0.086 121.126 121.223 -0.018 0.000 2.141 172 L HA -0.133 4.215 4.340 0.012 0.000 0.209 172 L C 2.443 179.368 176.870 0.092 0.000 1.094 172 L CA 0.743 55.597 54.840 0.024 0.000 0.763 172 L CB -0.575 41.488 42.059 0.006 0.000 0.908 172 L HN 0.218 nan 8.230 nan 0.000 0.437 173 A N 0.355 123.254 122.820 0.131 0.000 1.873 173 A HA -0.143 4.185 4.320 0.012 0.000 0.215 173 A C 2.573 180.231 177.584 0.123 0.000 1.186 173 A CA 1.621 53.773 52.037 0.191 0.000 0.616 173 A CB -0.698 18.471 19.000 0.281 0.000 0.823 173 A HN 0.366 nan 8.150 nan 0.000 0.442 174 A N -0.218 122.656 122.820 0.091 0.000 1.978 174 A HA 0.137 4.464 4.320 0.012 0.000 0.220 174 A C 2.306 179.924 177.584 0.056 0.000 1.170 174 A CA 2.001 54.078 52.037 0.066 0.000 0.636 174 A CB -0.813 18.217 19.000 0.049 0.000 0.810 174 A HN 1.135 nan 8.150 nan 0.000 0.448 175 A N -2.033 120.820 122.820 0.054 0.000 2.235 175 A HA 0.400 4.727 4.320 0.012 0.000 0.208 175 A C 1.829 179.447 177.584 0.056 0.000 1.172 175 A CA 1.230 53.294 52.037 0.046 0.000 0.786 175 A CB -0.901 18.121 19.000 0.036 0.000 0.804 175 A HN 1.913 nan 8.150 nan 0.000 0.479 176 G N -2.234 106.610 108.800 0.074 0.000 2.157 176 G HA2 -0.252 3.715 3.960 0.012 0.000 0.248 176 G HA3 -0.252 3.715 3.960 0.012 0.000 0.248 176 G C 0.793 175.749 174.900 0.094 0.000 0.979 176 G CA 0.489 45.636 45.100 0.079 0.000 0.650 176 G HN 0.661 nan 8.290 nan 0.000 0.529 177 V N -0.313 119.664 119.914 0.105 0.000 2.992 177 V HA 0.605 4.732 4.120 0.012 0.000 0.250 177 V C 1.525 177.713 176.094 0.158 0.000 1.090 177 V CA 1.931 64.300 62.300 0.116 0.000 1.101 177 V CB 0.393 32.274 31.823 0.097 0.000 0.743 177 V HN 1.284 nan 8.190 nan 0.000 0.468 178 A N -0.123 122.815 122.820 0.195 0.000 2.423 178 A HA 0.804 5.131 4.320 0.012 0.000 0.304 178 A C -0.891 176.874 177.584 0.302 0.000 1.104 178 A CA -0.470 51.718 52.037 0.252 0.000 0.757 178 A CB 1.227 20.438 19.000 0.352 0.000 1.313 178 A HN 0.703 nan 8.150 nan 0.000 0.423 179 H N -1.319 117.835 119.070 0.140 0.000 2.961 179 H HA 0.814 5.377 4.556 0.012 0.000 0.371 179 H C -0.461 174.528 175.328 -0.565 0.000 1.190 179 H CA -0.311 55.691 56.048 -0.077 0.000 1.138 179 H CB 1.332 31.048 29.762 -0.078 0.000 1.816 179 H HN 0.864 nan 8.280 nan 0.000 0.551 180 A N 1.417 123.872 122.820 -0.608 0.000 2.340 180 A HA 0.618 4.946 4.320 0.012 0.000 0.268 180 A C 0.298 177.647 177.584 -0.392 0.000 1.100 180 A CA 0.257 51.752 52.037 -0.903 0.000 0.803 180 A CB 0.047 18.721 19.000 -0.542 0.000 1.043 180 A HN 1.086 nan 8.150 nan 0.000 0.488 181 T N -0.746 113.566 114.554 -0.403 0.000 2.831 181 T HA 0.765 5.122 4.350 0.012 0.000 0.287 181 T C -3.055 171.538 174.700 -0.178 0.000 1.070 181 T CA -1.949 60.025 62.100 -0.209 0.000 1.010 181 T CB 1.086 69.835 68.868 -0.198 0.000 1.264 181 T HN 0.334 nan 8.240 nan 0.000 0.532 182 P HA 0.409 nan 4.420 nan 0.000 0.271 182 P C -0.532 176.706 177.300 -0.102 0.000 1.233 182 P CA -0.328 62.715 63.100 -0.096 0.000 0.789 182 P CB 0.007 31.666 31.700 -0.069 0.000 0.951 183 A N 1.176 123.942 122.820 -0.089 0.000 2.483 183 A HA 0.457 4.784 4.320 0.012 0.000 0.238 183 A C 0.556 178.090 177.584 -0.082 0.000 1.070 183 A CA 0.310 52.287 52.037 -0.099 0.000 0.770 183 A CB -0.566 18.384 19.000 -0.084 0.000 1.008 183 A HN 0.580 nan 8.150 nan 0.000 0.497 184 A N 0.000 122.763 122.820 -0.095 0.000 2.254 184 A HA 0.000 4.327 4.320 0.012 0.000 0.244 184 A CA 0.000 52.012 52.037 -0.042 0.000 0.836 184 A CB 0.000 19.006 19.000 0.011 0.000 0.831 184 A HN 0.000 nan 8.150 nan 0.000 0.486