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 2qjk_1_L DATA FIRST_RESID 9 DATA SEQUENCE GTRRDFLYYA TAGAGAVATG AAVWPLINQM NPSADVQALA SIFVDVSSVE DATA SEQUENCE PGVQLTVKFL GKPIFIRRRT EADIELGRSV QLGQLVDTNA RNANIDAGAE DATA SEQUENCE ATDQNRTLDE AGEWLVMWGV CTHLGcSPIG GVSGDFGGWF CPcHGSHYDS DATA SEQUENCE AGRIRKGPAP ENLPIPLAKF IDETTIQLG 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 9 G C 0.000 174.895 174.900 -0.008 0.000 0.946 9 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 10 T N 1.704 116.268 114.554 0.016 0.000 3.244 10 T HA 0.235 4.585 4.350 -0.000 0.000 0.254 10 T C 1.881 176.639 174.700 0.096 0.000 1.024 10 T CA 0.030 62.163 62.100 0.055 0.000 0.920 10 T CB 0.110 69.016 68.868 0.063 0.000 1.042 10 T HN 0.314 nan 8.240 nan 0.000 0.572 11 R N 1.553 122.088 120.500 0.058 0.000 2.055 11 R HA 0.039 4.379 4.340 -0.000 0.000 0.226 11 R C 2.641 179.017 176.300 0.127 0.000 1.135 11 R CA 0.875 57.029 56.100 0.090 0.000 0.959 11 R CB -0.167 30.161 30.300 0.046 0.000 0.854 11 R HN 0.406 nan 8.270 nan 0.000 0.431 12 R N 0.982 121.487 120.500 0.009 0.000 2.062 12 R HA -0.037 4.303 4.340 -0.000 0.000 0.229 12 R C 1.481 177.637 176.300 -0.240 0.000 1.128 12 R CA 1.806 57.845 56.100 -0.102 0.000 0.960 12 R CB -0.578 29.564 30.300 -0.262 0.000 0.855 12 R HN 0.062 nan 8.270 nan 0.000 0.432 13 D N 0.343 120.616 120.400 -0.212 0.000 2.149 13 D HA -0.188 4.452 4.640 -0.000 0.000 0.198 13 D C 1.536 177.948 176.300 0.186 0.000 0.990 13 D CA 1.132 55.070 54.000 -0.102 0.000 0.839 13 D CB -0.099 40.729 40.800 0.047 0.000 0.948 13 D HN 0.257 nan 8.370 nan 0.000 0.460 14 F N 0.655 120.668 119.950 0.105 0.000 2.046 14 F HA -0.158 4.369 4.527 0.000 0.000 0.297 14 F C 1.959 177.867 175.800 0.180 0.000 1.123 14 F CA 1.057 59.148 58.000 0.151 0.000 1.199 14 F CB -0.931 38.118 39.000 0.081 0.000 0.972 14 F HN 0.037 nan 8.300 nan 0.000 0.474 15 L N 0.060 121.174 121.223 -0.182 0.000 1.978 15 L HA -0.301 4.039 4.340 -0.000 0.000 0.218 15 L C 2.351 179.169 176.870 -0.086 0.000 1.075 15 L CA 2.060 56.772 54.840 -0.213 0.000 0.767 15 L CB -1.480 40.648 42.059 0.115 0.000 0.890 15 L HN 0.268 nan 8.230 nan 0.000 0.434 16 Y N -1.404 118.769 120.300 -0.212 0.000 2.193 16 Y HA -0.293 4.257 4.550 -0.000 0.000 0.285 16 Y C 2.440 178.127 175.900 -0.355 0.000 1.166 16 Y CA 1.684 59.620 58.100 -0.274 0.000 1.181 16 Y CB -1.113 37.157 38.460 -0.317 0.000 0.976 16 Y HN 0.276 nan 8.280 nan 0.000 0.520 17 Y N -1.666 118.625 120.300 -0.016 0.000 2.475 17 Y HA 0.125 4.675 4.550 0.000 0.000 0.289 17 Y C 2.362 178.164 175.900 -0.163 0.000 1.121 17 Y CA 0.493 58.553 58.100 -0.066 0.000 1.257 17 Y CB -0.565 37.881 38.460 -0.023 0.000 1.026 17 Y HN 0.039 nan 8.280 nan 0.000 0.555 18 A N -1.071 121.605 122.820 -0.240 0.000 1.970 18 A HA -0.091 4.229 4.320 -0.000 0.000 0.216 18 A C 2.239 179.733 177.584 -0.150 0.000 1.170 18 A CA 1.905 53.771 52.037 -0.285 0.000 0.645 18 A CB -0.919 17.689 19.000 -0.653 0.000 0.816 18 A HN 0.323 nan 8.150 nan 0.000 0.447 19 T N 0.070 114.531 114.554 -0.156 0.000 2.612 19 T HA 0.028 4.378 4.350 -0.000 0.000 0.259 19 T C 2.285 176.931 174.700 -0.089 0.000 1.065 19 T CA 1.710 63.738 62.100 -0.120 0.000 1.167 19 T CB -0.527 68.248 68.868 -0.156 0.000 0.863 19 T HN 0.567 nan 8.240 nan 0.000 0.407 20 A N 1.128 123.890 122.820 -0.097 0.000 2.042 20 A HA -0.061 4.259 4.320 -0.000 0.000 0.222 20 A C 2.439 180.012 177.584 -0.018 0.000 1.167 20 A CA 2.249 54.248 52.037 -0.064 0.000 0.649 20 A CB -1.413 17.545 19.000 -0.070 0.000 0.809 20 A HN 0.562 nan 8.150 nan 0.000 0.457 21 G N -0.678 108.120 108.800 -0.003 0.000 2.453 21 G HA2 0.001 3.961 3.960 -0.000 0.000 0.215 21 G HA3 0.001 3.961 3.960 -0.000 0.000 0.215 21 G C 1.814 176.714 174.900 -0.000 0.000 1.201 21 G CA 1.498 46.606 45.100 0.014 0.000 0.784 21 G HN 0.883 nan 8.290 nan 0.000 0.545 22 A N 0.922 123.733 122.820 -0.014 0.000 1.908 22 A HA 0.092 4.412 4.320 -0.000 0.000 0.218 22 A C 2.689 180.266 177.584 -0.012 0.000 1.181 22 A CA 2.284 54.315 52.037 -0.011 0.000 0.627 22 A CB -1.241 17.747 19.000 -0.019 0.000 0.818 22 A HN 0.623 nan 8.150 nan 0.000 0.445 23 G N -0.314 108.473 108.800 -0.022 0.000 2.628 23 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.217 23 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.217 23 G C 1.857 176.752 174.900 -0.008 0.000 1.240 23 G CA 2.148 47.236 45.100 -0.021 0.000 0.792 23 G HN 0.978 nan 8.290 nan 0.000 0.593 24 A N -0.073 122.745 122.820 -0.003 0.000 1.896 24 A HA -0.113 4.207 4.320 -0.000 0.000 0.220 24 A C 2.664 180.254 177.584 0.010 0.000 1.206 24 A CA 2.788 54.829 52.037 0.006 0.000 0.647 24 A CB -1.025 17.983 19.000 0.012 0.000 0.828 24 A HN 0.483 nan 8.150 nan 0.000 0.455 25 V N -0.187 119.732 119.914 0.008 0.000 2.231 25 V HA -0.346 3.774 4.120 -0.000 0.000 0.250 25 V C 3.032 179.135 176.094 0.016 0.000 1.058 25 V CA 2.512 64.818 62.300 0.010 0.000 1.022 25 V CB -1.654 30.174 31.823 0.008 0.000 0.640 25 V HN 0.713 nan 8.190 nan 0.000 0.445 26 A N -0.331 122.497 122.820 0.013 0.000 1.849 26 A HA -0.299 4.021 4.320 -0.000 0.000 0.217 26 A C 2.374 179.972 177.584 0.024 0.000 1.202 26 A CA 3.013 55.060 52.037 0.016 0.000 0.629 26 A CB -1.457 17.547 19.000 0.007 0.000 0.834 26 A HN 0.512 nan 8.150 nan 0.000 0.447 27 T N -0.262 114.302 114.554 0.017 0.000 2.635 27 T HA -0.253 4.097 4.350 -0.000 0.000 0.265 27 T C 1.856 176.578 174.700 0.038 0.000 1.058 27 T CA 2.247 64.360 62.100 0.021 0.000 1.162 27 T CB -0.928 67.949 68.868 0.014 0.000 0.859 27 T HN 0.693 nan 8.240 nan 0.000 0.449 28 G N 0.682 109.507 108.800 0.043 0.000 2.402 28 G HA2 0.020 3.980 3.960 -0.000 0.000 0.216 28 G HA3 0.020 3.980 3.960 -0.000 0.000 0.216 28 G C 1.833 176.795 174.900 0.104 0.000 1.162 28 G CA 0.888 46.028 45.100 0.067 0.000 0.777 28 G HN 0.639 nan 8.290 nan 0.000 0.539 29 A N 0.893 123.763 122.820 0.083 0.000 2.032 29 A HA 0.215 4.535 4.320 -0.000 0.000 0.221 29 A C 2.670 180.321 177.584 0.113 0.000 1.165 29 A CA 2.283 54.384 52.037 0.106 0.000 0.645 29 A CB -0.487 18.553 19.000 0.067 0.000 0.807 29 A HN 0.696 nan 8.150 nan 0.000 0.453 30 A N -0.719 122.147 122.820 0.077 0.000 1.850 30 A HA 0.138 4.458 4.320 -0.000 0.000 0.212 30 A C 2.157 179.773 177.584 0.053 0.000 1.208 30 A CA 1.316 53.383 52.037 0.049 0.000 0.609 30 A CB -1.014 18.003 19.000 0.028 0.000 0.860 30 A HN 0.372 nan 8.150 nan 0.000 0.448 31 V N -0.506 119.451 119.914 0.072 0.000 2.250 31 V HA -0.349 3.771 4.120 -0.000 0.000 0.250 31 V C 2.238 178.404 176.094 0.120 0.000 1.060 31 V CA 2.190 64.537 62.300 0.078 0.000 1.030 31 V CB -1.223 30.656 31.823 0.093 0.000 0.643 31 V HN 0.802 nan 8.190 nan 0.000 0.445 32 W N 2.604 123.899 121.300 -0.008 0.000 2.285 32 W HA -0.227 4.433 4.660 0.000 0.000 0.333 32 W C -0.132 176.381 176.519 -0.009 0.000 1.290 32 W CA 2.490 59.830 57.345 -0.008 0.000 1.234 32 W CB -1.640 27.816 29.460 -0.007 0.000 1.154 32 W HN 0.307 nan 8.180 nan 0.000 0.463 33 P HA -0.219 nan 4.420 nan 0.000 0.219 33 P C 1.918 179.004 177.300 -0.356 0.000 1.146 33 P CA 1.775 64.591 63.100 -0.473 0.000 0.808 33 P CB -0.518 31.072 31.700 -0.183 0.000 0.779 34 L N -1.299 119.793 121.223 -0.219 0.000 2.201 34 L HA -0.098 4.242 4.340 -0.000 0.000 0.212 34 L C 2.691 179.442 176.870 -0.199 0.000 1.105 34 L CA 1.126 55.873 54.840 -0.156 0.000 0.775 34 L CB -0.472 41.538 42.059 -0.082 0.000 0.913 34 L HN -0.075 nan 8.230 nan 0.000 0.440 35 I N -0.885 119.514 120.570 -0.285 0.000 2.385 35 I HA -0.227 3.943 4.170 -0.000 0.000 0.244 35 I C 2.279 178.113 176.117 -0.472 0.000 1.089 35 I CA 0.926 62.049 61.300 -0.294 0.000 1.410 35 I CB -0.453 37.437 38.000 -0.183 0.000 1.117 35 I HN 0.314 nan 8.210 nan 0.000 0.429 36 N N 1.359 119.487 118.700 -0.953 0.000 2.192 36 N HA -0.285 4.455 4.740 -0.000 0.000 0.188 36 N C 1.885 177.140 175.510 -0.425 0.000 1.013 36 N CA 1.620 54.129 53.050 -0.901 0.000 0.863 36 N CB 0.092 37.754 38.487 -1.374 0.000 0.990 36 N HN 0.428 nan 8.380 nan 0.000 0.430 37 Q N 0.299 119.889 119.800 -0.350 0.000 2.248 37 Q HA -0.140 4.200 4.340 -0.000 0.000 0.208 37 Q C 1.739 177.649 176.000 -0.151 0.000 0.984 37 Q CA 1.618 57.298 55.803 -0.205 0.000 0.875 37 Q CB -0.482 28.156 28.738 -0.167 0.000 0.910 37 Q HN 0.462 nan 8.270 nan 0.000 0.433 38 M N 0.238 119.743 119.600 -0.158 0.000 2.492 38 M HA 0.034 4.514 4.480 -0.000 0.000 0.262 38 M C -0.020 176.226 176.300 -0.090 0.000 1.090 38 M CA 0.238 55.473 55.300 -0.108 0.000 1.110 38 M CB -0.088 32.453 32.600 -0.097 0.000 1.407 38 M HN 0.308 nan 8.290 nan 0.000 0.470 39 N N 0.475 119.114 118.700 -0.102 0.000 2.371 39 N HA 0.085 4.825 4.740 -0.000 0.000 0.243 39 N C -2.418 173.060 175.510 -0.053 0.000 1.287 39 N CA -1.152 51.861 53.050 -0.063 0.000 0.911 39 N CB 0.089 38.549 38.487 -0.044 0.000 1.142 39 N HN -0.123 nan 8.380 nan 0.000 0.451 40 P HA -0.043 nan 4.420 nan 0.000 0.258 40 P C -0.749 176.533 177.300 -0.031 0.000 1.172 40 P CA 0.257 63.336 63.100 -0.035 0.000 0.762 40 P CB 0.303 31.984 31.700 -0.031 0.000 0.764 41 S N 2.604 118.285 115.700 -0.032 0.000 2.593 41 S HA 0.271 4.741 4.470 -0.000 0.000 0.269 41 S C 1.560 176.150 174.600 -0.018 0.000 1.334 41 S CA -0.218 57.966 58.200 -0.028 0.000 1.015 41 S CB 0.815 63.998 63.200 -0.028 0.000 0.912 41 S HN 0.511 nan 8.310 nan 0.000 0.541 42 A N 1.167 123.979 122.820 -0.013 0.000 2.186 42 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 42 A C 1.846 179.429 177.584 -0.003 0.000 1.159 42 A CA 1.559 53.593 52.037 -0.005 0.000 0.680 42 A CB -0.797 18.201 19.000 -0.002 0.000 0.787 42 A HN 0.956 nan 8.150 nan 0.000 0.467 43 D N -0.768 119.628 120.400 -0.006 0.000 2.216 43 D HA -0.044 4.596 4.640 -0.000 0.000 0.208 43 D C 1.739 178.037 176.300 -0.002 0.000 0.960 43 D CA 1.118 55.117 54.000 -0.002 0.000 0.861 43 D CB -0.683 40.115 40.800 -0.004 0.000 0.985 43 D HN 0.226 nan 8.370 nan 0.000 0.493 44 V N 1.208 121.116 119.914 -0.011 0.000 2.379 44 V HA -0.193 3.927 4.120 -0.000 0.000 0.245 44 V C 2.254 178.339 176.094 -0.016 0.000 1.044 44 V CA 1.446 63.736 62.300 -0.017 0.000 1.036 44 V CB -0.712 31.094 31.823 -0.028 0.000 0.664 44 V HN 0.193 nan 8.190 nan 0.000 0.453 45 Q N 0.172 119.965 119.800 -0.012 0.000 2.576 45 Q HA 0.042 4.382 4.340 -0.000 0.000 0.219 45 Q C 0.861 176.863 176.000 0.005 0.000 0.976 45 Q CA 0.467 56.266 55.803 -0.007 0.000 0.977 45 Q CB -0.281 28.455 28.738 -0.003 0.000 0.988 45 Q HN 0.603 nan 8.270 nan 0.000 0.555 46 A N 1.321 124.147 122.820 0.009 0.000 3.094 46 A HA 0.245 4.565 4.320 -0.000 0.000 0.288 46 A C -0.149 177.458 177.584 0.038 0.000 1.519 46 A CA -0.363 51.689 52.037 0.025 0.000 1.227 46 A CB -0.262 18.754 19.000 0.027 0.000 1.175 46 A HN 0.433 nan 8.150 nan 0.000 0.568 47 L N 2.637 123.882 121.223 0.037 0.000 2.600 47 L HA 0.391 4.731 4.340 -0.000 0.000 0.278 47 L C 0.798 177.736 176.870 0.114 0.000 1.139 47 L CA -0.281 54.592 54.840 0.055 0.000 0.933 47 L CB 0.196 42.278 42.059 0.039 0.000 1.266 47 L HN 0.658 nan 8.230 nan 0.000 0.471 48 A N 3.761 126.683 122.820 0.169 0.000 2.495 48 A HA 0.687 5.007 4.320 -0.000 0.000 0.260 48 A C -0.020 177.718 177.584 0.258 0.000 1.608 48 A CA -0.305 51.849 52.037 0.195 0.000 0.834 48 A CB 0.426 19.541 19.000 0.193 0.000 1.526 48 A HN 0.650 nan 8.150 nan 0.000 0.578 49 S N -0.413 115.388 115.700 0.169 0.000 2.689 49 S HA 0.446 4.916 4.470 -0.000 0.000 0.274 49 S C -0.337 174.208 174.600 -0.092 0.000 1.176 49 S CA -0.391 57.798 58.200 -0.019 0.000 1.014 49 S CB 0.736 63.918 63.200 -0.030 0.000 1.071 49 S HN 0.782 nan 8.310 nan 0.000 0.478 50 I N -0.894 119.453 120.570 -0.371 0.000 3.210 50 I HA 0.792 4.962 4.170 -0.000 0.000 0.316 50 I C -1.265 174.617 176.117 -0.393 0.000 1.067 50 I CA -0.773 60.415 61.300 -0.187 0.000 1.047 50 I CB 0.793 38.653 38.000 -0.234 0.000 1.352 50 I HN 0.363 nan 8.210 nan 0.000 0.565 51 F N 1.222 121.048 119.950 -0.208 0.000 2.556 51 F HA 0.606 5.133 4.527 -0.000 0.000 0.314 51 F C -0.483 175.202 175.800 -0.192 0.000 1.106 51 F CA -0.815 57.065 58.000 -0.201 0.000 0.911 51 F CB 2.139 41.052 39.000 -0.145 0.000 1.190 51 F HN 0.091 nan 8.300 nan 0.000 0.448 52 V N 1.787 121.626 119.914 -0.124 0.000 2.407 52 V HA 0.252 4.372 4.120 -0.000 0.000 0.291 52 V C -0.807 175.205 176.094 -0.137 0.000 1.018 52 V CA -0.878 61.341 62.300 -0.134 0.000 0.842 52 V CB 1.643 33.343 31.823 -0.204 0.000 0.996 52 V HN 0.682 nan 8.190 nan 0.000 0.426 53 D N 3.243 123.598 120.400 -0.076 0.000 2.343 53 D HA 0.233 4.873 4.640 -0.000 0.000 0.255 53 D C 0.196 176.450 176.300 -0.078 0.000 1.187 53 D CA 0.167 54.126 54.000 -0.069 0.000 0.875 53 D CB 1.804 42.587 40.800 -0.029 0.000 1.136 53 D HN 0.323 nan 8.370 nan 0.000 0.469 54 V N 3.566 123.413 119.914 -0.112 0.000 3.085 54 V HA 0.052 4.172 4.120 -0.000 0.000 0.345 54 V C 1.390 177.503 176.094 0.032 0.000 1.397 54 V CA 0.845 63.099 62.300 -0.077 0.000 1.165 54 V CB -0.379 31.278 31.823 -0.276 0.000 1.153 54 V HN 0.702 nan 8.190 nan 0.000 0.495 55 S N 0.620 116.340 115.700 0.032 0.000 2.368 55 S HA -0.145 4.325 4.470 -0.000 0.000 0.225 55 S C 1.757 176.416 174.600 0.098 0.000 1.030 55 S CA 1.518 59.762 58.200 0.073 0.000 0.999 55 S CB -0.675 62.552 63.200 0.045 0.000 0.844 55 S HN 0.938 nan 8.310 nan 0.000 0.459 56 S N 0.856 116.602 115.700 0.077 0.000 2.851 56 S HA 0.301 4.771 4.470 -0.000 0.000 0.227 56 S C 0.128 174.787 174.600 0.098 0.000 0.958 56 S CA -0.539 57.706 58.200 0.074 0.000 0.990 56 S CB -0.580 62.650 63.200 0.050 0.000 0.790 56 S HN 0.298 nan 8.310 nan 0.000 0.509 57 V N 2.509 122.516 119.914 0.156 0.000 2.311 57 V HA 0.384 4.504 4.120 -0.000 0.000 0.275 57 V C -0.148 176.044 176.094 0.163 0.000 1.022 57 V CA -0.708 61.703 62.300 0.185 0.000 0.830 57 V CB 0.512 32.522 31.823 0.312 0.000 1.012 57 V HN 0.268 nan 8.190 nan 0.000 0.452 58 E N 6.857 127.106 120.200 0.083 0.000 2.369 58 E HA 0.346 4.696 4.350 -0.000 0.000 0.255 58 E C -2.320 174.274 176.600 -0.010 0.000 1.172 58 E CA -1.664 54.759 56.400 0.038 0.000 0.932 58 E CB 0.152 29.864 29.700 0.020 0.000 1.040 58 E HN 0.416 nan 8.360 nan 0.000 0.454 59 P HA 0.142 nan 4.420 nan 0.000 0.278 59 P C 0.222 177.480 177.300 -0.070 0.000 1.238 59 P CA 0.097 63.133 63.100 -0.106 0.000 0.794 59 P CB 0.970 32.599 31.700 -0.118 0.000 0.955 60 G N 0.653 109.408 108.800 -0.076 0.000 2.159 60 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.227 60 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.227 60 G C -0.305 174.570 174.900 -0.042 0.000 0.986 60 G CA -0.185 44.879 45.100 -0.060 0.000 0.651 60 G HN 0.536 nan 8.290 nan 0.000 0.523 61 V N 0.702 120.604 119.914 -0.021 0.000 2.555 61 V HA 0.684 4.804 4.120 -0.000 0.000 0.302 61 V C 0.247 176.366 176.094 0.043 0.000 1.038 61 V CA -0.620 61.685 62.300 0.008 0.000 0.887 61 V CB 1.885 33.724 31.823 0.027 0.000 0.991 61 V HN 0.462 nan 8.190 nan 0.000 0.434 62 Q N 2.776 122.597 119.800 0.035 0.000 2.274 62 Q HA 0.669 5.009 4.340 -0.000 0.000 0.260 62 Q C -1.754 174.276 176.000 0.050 0.000 0.974 62 Q CA -0.778 55.062 55.803 0.062 0.000 0.876 62 Q CB 1.952 30.701 28.738 0.019 0.000 1.297 62 Q HN 0.618 nan 8.270 nan 0.000 0.446 63 L N 3.106 124.380 121.223 0.085 0.000 2.319 63 L HA 0.447 4.787 4.340 -0.000 0.000 0.281 63 L C -1.077 175.843 176.870 0.083 0.000 1.005 63 L CA 0.080 54.965 54.840 0.075 0.000 0.828 63 L CB 1.926 44.039 42.059 0.091 0.000 1.227 63 L HN 0.653 nan 8.230 nan 0.000 0.415 64 T N 3.935 118.530 114.554 0.069 0.000 2.749 64 T HA 0.655 5.005 4.350 -0.000 0.000 0.287 64 T C -0.396 174.376 174.700 0.120 0.000 0.970 64 T CA -0.403 61.778 62.100 0.135 0.000 0.980 64 T CB 1.323 70.262 68.868 0.119 0.000 0.924 64 T HN 0.257 nan 8.240 nan 0.000 0.456 65 V N 3.271 123.266 119.914 0.135 0.000 2.735 65 V HA 0.483 4.603 4.120 -0.000 0.000 0.310 65 V C 0.027 176.202 176.094 0.134 0.000 1.061 65 V CA -1.073 61.284 62.300 0.095 0.000 0.913 65 V CB 2.358 34.200 31.823 0.031 0.000 1.005 65 V HN 0.721 nan 8.190 nan 0.000 0.428 66 K N 2.947 123.427 120.400 0.134 0.000 2.174 66 K HA 0.570 4.890 4.320 -0.000 0.000 0.275 66 K C -1.766 174.997 176.600 0.272 0.000 1.015 66 K CA -0.299 56.095 56.287 0.179 0.000 0.933 66 K CB 1.081 33.661 32.500 0.133 0.000 1.025 66 K HN 0.480 nan 8.250 nan 0.000 0.463 67 F N 4.813 124.829 119.950 0.110 0.000 2.639 67 F HA 0.211 4.738 4.527 -0.000 0.000 0.326 67 F C -0.440 175.492 175.800 0.221 0.000 1.150 67 F CA -0.874 57.196 58.000 0.117 0.000 1.057 67 F CB 0.360 39.375 39.000 0.024 0.000 1.300 67 F HN 0.641 nan 8.300 nan 0.000 0.486 68 L N 5.932 127.031 121.223 -0.206 0.000 3.976 68 L HA -0.261 4.079 4.340 -0.000 0.000 0.418 68 L C 1.207 178.001 176.870 -0.127 0.000 1.177 68 L CA 1.195 55.859 54.840 -0.294 0.000 0.968 68 L CB -1.645 40.079 42.059 -0.558 0.000 1.933 68 L HN 1.462 nan 8.230 nan 0.000 0.976 69 G N -1.411 107.380 108.800 -0.014 0.000 2.205 69 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.261 69 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.261 69 G C 0.325 175.231 174.900 0.010 0.000 0.980 69 G CA 0.869 45.966 45.100 -0.004 0.000 0.632 69 G HN 0.461 nan 8.290 nan 0.000 0.533 70 K N 0.842 121.271 120.400 0.048 0.000 2.306 70 K HA 0.622 4.942 4.320 -0.000 0.000 0.236 70 K C -2.572 174.151 176.600 0.204 0.000 1.013 70 K CA -2.031 54.296 56.287 0.067 0.000 0.857 70 K CB 2.546 35.005 32.500 -0.069 0.000 1.214 70 K HN 0.037 nan 8.250 nan 0.000 0.449 71 P HA 0.328 nan 4.420 nan 0.000 0.279 71 P C -0.859 176.549 177.300 0.180 0.000 1.252 71 P CA -0.238 62.975 63.100 0.189 0.000 0.811 71 P CB 1.062 32.878 31.700 0.194 0.000 1.035 72 I N 1.704 122.371 120.570 0.162 0.000 2.512 72 I HA 0.274 4.444 4.170 -0.000 0.000 0.287 72 I C -0.542 175.714 176.117 0.231 0.000 1.069 72 I CA -0.871 60.441 61.300 0.019 0.000 1.056 72 I CB 1.441 39.354 38.000 -0.144 0.000 1.229 72 I HN 0.104 nan 8.210 nan 0.000 0.429 73 F N 6.837 126.745 119.950 -0.071 0.000 2.396 73 F HA 0.482 5.009 4.527 -0.000 0.000 0.343 73 F C 0.393 176.183 175.800 -0.016 0.000 1.104 73 F CA -1.091 56.888 58.000 -0.036 0.000 1.161 73 F CB 0.869 39.799 39.000 -0.117 0.000 1.146 73 F HN 0.152 nan 8.300 nan 0.000 0.522 74 I N 4.166 124.878 120.570 0.236 0.000 2.542 74 I HA 0.283 4.453 4.170 -0.000 0.000 0.278 74 I C -0.298 175.975 176.117 0.261 0.000 1.069 74 I CA -0.413 61.012 61.300 0.208 0.000 1.100 74 I CB 1.515 39.594 38.000 0.131 0.000 1.204 74 I HN 0.489 nan 8.210 nan 0.000 0.470 75 R N 5.496 126.171 120.500 0.292 0.000 2.514 75 R HA 0.505 4.845 4.340 -0.000 0.000 0.301 75 R C -0.482 175.901 176.300 0.139 0.000 0.962 75 R CA -0.768 55.473 56.100 0.235 0.000 0.882 75 R CB 1.787 32.272 30.300 0.309 0.000 1.143 75 R HN 0.511 nan 8.270 nan 0.000 0.452 76 R N 4.474 124.954 120.500 -0.033 0.000 2.233 76 R HA 0.219 4.559 4.340 -0.000 0.000 0.334 76 R C -0.408 175.746 176.300 -0.244 0.000 1.037 76 R CA -0.465 55.382 56.100 -0.420 0.000 0.920 76 R CB 0.514 30.474 30.300 -0.566 0.000 1.137 76 R HN 0.598 nan 8.270 nan 0.000 0.492 77 R N 1.233 121.614 120.500 -0.198 0.000 2.694 77 R HA 0.033 4.373 4.340 -0.000 0.000 0.268 77 R C 0.649 176.874 176.300 -0.127 0.000 1.061 77 R CA 0.356 56.392 56.100 -0.107 0.000 1.133 77 R CB 0.635 30.910 30.300 -0.043 0.000 1.020 77 R HN 0.600 nan 8.270 nan 0.000 0.475 78 T N -1.830 112.674 114.554 -0.085 0.000 2.810 78 T HA 0.107 4.457 4.350 -0.000 0.000 0.277 78 T C 1.077 175.742 174.700 -0.059 0.000 0.973 78 T CA -0.787 61.268 62.100 -0.075 0.000 0.949 78 T CB 0.963 69.795 68.868 -0.061 0.000 1.075 78 T HN 0.540 nan 8.240 nan 0.000 0.537 79 E N 0.367 120.538 120.200 -0.049 0.000 2.047 79 E HA -0.069 4.281 4.350 -0.000 0.000 0.191 79 E C 2.567 179.152 176.600 -0.025 0.000 0.987 79 E CA 0.989 57.367 56.400 -0.036 0.000 0.799 79 E CB -0.538 29.144 29.700 -0.030 0.000 0.752 79 E HN 0.760 nan 8.360 nan 0.000 0.449 80 A N 2.211 125.015 122.820 -0.027 0.000 1.915 80 A HA -0.311 4.009 4.320 -0.000 0.000 0.220 80 A C 1.753 179.328 177.584 -0.014 0.000 1.198 80 A CA 2.312 54.336 52.037 -0.022 0.000 0.647 80 A CB -0.657 18.326 19.000 -0.030 0.000 0.825 80 A HN 0.141 nan 8.150 nan 0.000 0.456 81 D N -0.061 120.326 120.400 -0.021 0.000 2.078 81 D HA -0.125 4.515 4.640 -0.000 0.000 0.193 81 D C 1.868 178.178 176.300 0.018 0.000 0.990 81 D CA 1.522 55.519 54.000 -0.005 0.000 0.827 81 D CB -0.539 40.251 40.800 -0.016 0.000 0.975 81 D HN 0.547 nan 8.370 nan 0.000 0.451 82 I N 0.728 121.301 120.570 0.005 0.000 2.335 82 I HA -0.252 3.918 4.170 -0.000 0.000 0.251 82 I C 2.286 178.416 176.117 0.021 0.000 1.129 82 I CA 0.869 62.178 61.300 0.014 0.000 1.402 82 I CB -0.205 37.791 38.000 -0.006 0.000 1.069 82 I HN -0.058 nan 8.210 nan 0.000 0.424 83 E N 1.576 121.783 120.200 0.013 0.000 2.001 83 E HA -0.180 4.170 4.350 -0.000 0.000 0.195 83 E C 2.030 178.647 176.600 0.029 0.000 1.002 83 E CA 1.520 57.929 56.400 0.016 0.000 0.819 83 E CB -0.417 29.287 29.700 0.007 0.000 0.769 83 E HN 0.186 nan 8.360 nan 0.000 0.454 84 L N 0.454 121.697 121.223 0.033 0.000 2.064 84 L HA -0.204 4.136 4.340 -0.000 0.000 0.216 84 L C 2.361 179.272 176.870 0.069 0.000 1.077 84 L CA 2.192 57.063 54.840 0.052 0.000 0.766 84 L CB -1.280 40.815 42.059 0.061 0.000 0.890 84 L HN 0.352 nan 8.230 nan 0.000 0.435 85 G N -0.837 108.006 108.800 0.072 0.000 2.446 85 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.217 85 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.217 85 G C 1.733 176.672 174.900 0.066 0.000 1.168 85 G CA 0.721 45.871 45.100 0.084 0.000 0.771 85 G HN 0.389 nan 8.290 nan 0.000 0.551 86 R N 0.710 121.241 120.500 0.051 0.000 2.276 86 R HA 0.038 4.378 4.340 -0.000 0.000 0.203 86 R C 2.325 178.647 176.300 0.038 0.000 1.017 86 R CA 0.923 57.047 56.100 0.041 0.000 1.010 86 R CB -0.032 30.287 30.300 0.032 0.000 0.900 86 R HN 0.467 nan 8.270 nan 0.000 0.469 87 S N -0.168 115.558 115.700 0.042 0.000 2.754 87 S HA 0.108 4.578 4.470 -0.000 0.000 0.223 87 S C 0.415 175.042 174.600 0.045 0.000 0.951 87 S CA -0.433 57.790 58.200 0.039 0.000 0.954 87 S CB 0.145 63.367 63.200 0.037 0.000 0.780 87 S HN -0.103 nan 8.310 nan 0.000 0.509 88 V N 2.497 122.440 119.914 0.048 0.000 2.487 88 V HA 0.343 4.463 4.120 -0.000 0.000 0.298 88 V C -0.181 175.935 176.094 0.036 0.000 1.028 88 V CA -0.933 61.396 62.300 0.047 0.000 0.860 88 V CB 1.729 33.586 31.823 0.058 0.000 0.991 88 V HN 0.406 nan 8.190 nan 0.000 0.427 89 Q N 3.159 122.977 119.800 0.030 0.000 2.274 89 Q HA 0.087 4.427 4.340 -0.000 0.000 0.280 89 Q C 1.219 177.230 176.000 0.020 0.000 1.047 89 Q CA -0.168 55.648 55.803 0.023 0.000 0.907 89 Q CB 1.301 30.051 28.738 0.020 0.000 1.171 89 Q HN 0.778 nan 8.270 nan 0.000 0.381 90 L N 3.139 124.373 121.223 0.018 0.000 2.351 90 L HA -0.156 4.184 4.340 -0.000 0.000 0.220 90 L C 1.614 178.489 176.870 0.008 0.000 1.127 90 L CA 2.146 56.994 54.840 0.015 0.000 0.786 90 L CB -0.222 41.846 42.059 0.015 0.000 0.914 90 L HN 0.807 nan 8.230 nan 0.000 0.443 91 G N -1.707 107.099 108.800 0.008 0.000 2.683 91 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.213 91 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.213 91 G C 1.197 176.098 174.900 0.001 0.000 1.142 91 G CA 0.091 45.193 45.100 0.004 0.000 0.793 91 G HN 0.541 nan 8.290 nan 0.000 0.534 92 Q N -0.006 119.797 119.800 0.005 0.000 2.322 92 Q HA 0.297 4.637 4.340 -0.000 0.000 0.203 92 Q C 0.165 176.155 176.000 -0.017 0.000 0.923 92 Q CA -0.053 55.752 55.803 0.004 0.000 0.949 92 Q CB 0.250 29.000 28.738 0.021 0.000 1.039 92 Q HN 0.380 nan 8.270 nan 0.000 0.496 93 L N -0.678 120.531 121.223 -0.023 0.000 2.358 93 L HA 0.254 4.594 4.340 -0.000 0.000 0.268 93 L C 1.271 178.108 176.870 -0.054 0.000 1.032 93 L CA -0.508 54.304 54.840 -0.047 0.000 0.805 93 L CB 1.340 43.384 42.059 -0.026 0.000 1.253 93 L HN -0.127 nan 8.230 nan 0.000 0.452 94 V N -1.736 118.130 119.914 -0.080 0.000 2.685 94 V HA 0.021 4.141 4.120 -0.000 0.000 0.244 94 V C 0.149 176.213 176.094 -0.049 0.000 1.054 94 V CA 0.749 63.006 62.300 -0.072 0.000 1.076 94 V CB -0.236 31.525 31.823 -0.104 0.000 0.725 94 V HN 0.745 nan 8.190 nan 0.000 0.467 95 D N -0.647 119.726 120.400 -0.045 0.000 2.391 95 D HA 0.318 4.958 4.640 -0.000 0.000 0.245 95 D C 0.758 177.054 176.300 -0.007 0.000 1.069 95 D CA -0.037 53.951 54.000 -0.021 0.000 0.831 95 D CB 2.168 42.961 40.800 -0.012 0.000 1.204 95 D HN -0.079 nan 8.370 nan 0.000 0.503 96 T N 2.159 116.712 114.554 -0.001 0.000 3.009 96 T HA 0.014 4.364 4.350 -0.000 0.000 0.258 96 T C 0.914 175.622 174.700 0.014 0.000 1.063 96 T CA 0.020 62.123 62.100 0.006 0.000 1.139 96 T CB -0.158 68.713 68.868 0.004 0.000 0.890 96 T HN 0.375 nan 8.240 nan 0.000 0.471 97 N N 1.234 119.943 118.700 0.015 0.000 2.492 97 N HA 0.148 4.888 4.740 -0.000 0.000 0.260 97 N C 1.084 176.612 175.510 0.030 0.000 1.215 97 N CA 0.208 53.271 53.050 0.021 0.000 0.923 97 N CB 1.271 39.770 38.487 0.020 0.000 1.092 97 N HN 0.189 nan 8.380 nan 0.000 0.448 98 A N 4.001 126.842 122.820 0.034 0.000 2.067 98 A HA -0.060 4.260 4.320 -0.000 0.000 0.219 98 A C 0.705 178.318 177.584 0.049 0.000 1.158 98 A CA 0.525 52.588 52.037 0.042 0.000 0.661 98 A CB -0.059 18.966 19.000 0.041 0.000 0.801 98 A HN 0.814 nan 8.150 nan 0.000 0.452 99 R N -0.641 119.886 120.500 0.045 0.000 3.416 99 R HA -0.159 4.181 4.340 -0.000 0.000 0.263 99 R C -0.596 175.741 176.300 0.060 0.000 1.053 99 R CA 0.906 57.037 56.100 0.052 0.000 0.705 99 R CB -2.700 27.635 30.300 0.059 0.000 1.124 99 R HN 0.655 nan 8.270 nan 0.000 0.444 100 N N -0.056 118.675 118.700 0.052 0.000 2.446 100 N HA 0.424 5.164 4.740 -0.000 0.000 0.265 100 N C 0.701 176.239 175.510 0.047 0.000 0.975 100 N CA 0.440 53.520 53.050 0.050 0.000 0.928 100 N CB 1.602 40.116 38.487 0.045 0.000 1.160 100 N HN 0.167 nan 8.380 nan 0.000 0.495 101 A N 3.845 126.697 122.820 0.054 0.000 2.066 101 A HA -0.056 4.264 4.320 -0.000 0.000 0.218 101 A C 1.617 179.222 177.584 0.035 0.000 1.157 101 A CA 0.752 52.820 52.037 0.052 0.000 0.670 101 A CB -0.155 18.889 19.000 0.073 0.000 0.804 101 A HN 0.746 nan 8.150 nan 0.000 0.453 102 N N 0.193 118.910 118.700 0.028 0.000 2.270 102 N HA 0.001 4.741 4.740 -0.000 0.000 0.181 102 N C 1.058 176.583 175.510 0.024 0.000 1.016 102 N CA 1.394 54.457 53.050 0.021 0.000 0.870 102 N CB -0.190 38.309 38.487 0.020 0.000 0.979 102 N HN 0.790 nan 8.380 nan 0.000 0.431 103 I N -1.825 118.762 120.570 0.028 0.000 3.449 103 I HA 0.374 4.544 4.170 -0.000 0.000 0.294 103 I C 0.034 176.166 176.117 0.026 0.000 1.163 103 I CA -0.970 60.346 61.300 0.027 0.000 1.010 103 I CB 0.788 38.806 38.000 0.029 0.000 1.307 103 I HN -0.284 nan 8.210 nan 0.000 0.518 104 D N 0.925 121.338 120.400 0.023 0.000 2.443 104 D HA 0.139 4.779 4.640 -0.000 0.000 0.234 104 D C 0.922 177.236 176.300 0.023 0.000 1.172 104 D CA 0.737 54.749 54.000 0.021 0.000 0.878 104 D CB 1.316 42.127 40.800 0.018 0.000 1.204 104 D HN 0.694 nan 8.370 nan 0.000 0.453 105 A N 2.403 125.235 122.820 0.021 0.000 2.206 105 A HA 0.174 4.494 4.320 -0.000 0.000 0.211 105 A C 1.742 179.337 177.584 0.019 0.000 1.158 105 A CA 1.018 53.068 52.037 0.021 0.000 0.761 105 A CB -0.294 18.717 19.000 0.018 0.000 0.801 105 A HN 0.607 nan 8.150 nan 0.000 0.473 106 G N -1.062 107.748 108.800 0.017 0.000 2.921 106 G HA2 0.413 4.373 3.960 -0.000 0.000 0.213 106 G HA3 0.413 4.373 3.960 -0.000 0.000 0.213 106 G C 0.812 175.722 174.900 0.017 0.000 1.143 106 G CA 0.563 45.672 45.100 0.016 0.000 0.764 106 G HN 0.724 nan 8.290 nan 0.000 0.542 107 A N 0.344 123.176 122.820 0.020 0.000 2.645 107 A HA 0.282 4.602 4.320 -0.000 0.000 0.233 107 A C 0.174 177.771 177.584 0.023 0.000 1.100 107 A CA 0.527 52.577 52.037 0.023 0.000 0.793 107 A CB 0.144 19.160 19.000 0.027 0.000 1.028 107 A HN 0.398 nan 8.150 nan 0.000 0.516 108 E N -0.385 119.829 120.200 0.024 0.000 2.212 108 E HA 0.474 4.824 4.350 -0.000 0.000 0.268 108 E C 0.172 176.790 176.600 0.029 0.000 0.902 108 E CA -0.333 56.081 56.400 0.024 0.000 0.779 108 E CB 1.747 31.459 29.700 0.020 0.000 1.172 108 E HN 0.752 nan 8.360 nan 0.000 0.409 109 A N 2.342 125.179 122.820 0.029 0.000 2.004 109 A HA -0.049 4.271 4.320 -0.000 0.000 0.212 109 A C 0.810 178.418 177.584 0.041 0.000 1.442 109 A CA 0.357 52.416 52.037 0.037 0.000 1.450 109 A CB -1.537 17.483 19.000 0.032 0.000 0.749 109 A HN 0.525 nan 8.150 nan 0.000 0.591 110 T N -2.907 111.670 114.554 0.039 0.000 2.901 110 T HA 0.105 4.455 4.350 -0.000 0.000 0.301 110 T C 0.905 175.635 174.700 0.050 0.000 1.012 110 T CA 0.122 62.246 62.100 0.040 0.000 1.135 110 T CB 1.120 70.008 68.868 0.034 0.000 0.936 110 T HN 0.449 nan 8.240 nan 0.000 0.539 111 D N 1.898 122.331 120.400 0.055 0.000 2.239 111 D HA -0.232 4.408 4.640 -0.000 0.000 0.202 111 D C 1.543 177.880 176.300 0.061 0.000 0.993 111 D CA 1.621 55.661 54.000 0.066 0.000 0.874 111 D CB 0.110 40.949 40.800 0.065 0.000 0.922 111 D HN 0.725 nan 8.370 nan 0.000 0.464 112 Q N 0.085 119.914 119.800 0.050 0.000 2.167 112 Q HA -0.009 4.331 4.340 -0.000 0.000 0.202 112 Q C 1.564 177.595 176.000 0.051 0.000 0.970 112 Q CA 0.822 56.653 55.803 0.047 0.000 0.855 112 Q CB -0.105 28.655 28.738 0.036 0.000 0.911 112 Q HN 0.235 nan 8.270 nan 0.000 0.438 113 N N -0.266 118.463 118.700 0.050 0.000 2.398 113 N HA 0.023 4.763 4.740 -0.000 0.000 0.188 113 N C 0.657 176.202 175.510 0.058 0.000 1.122 113 N CA 0.262 53.342 53.050 0.049 0.000 0.866 113 N CB 0.406 38.918 38.487 0.042 0.000 0.970 113 N HN 0.125 nan 8.380 nan 0.000 0.462 114 R N -0.287 120.255 120.500 0.069 0.000 2.307 114 R HA 0.120 4.460 4.340 -0.000 0.000 0.200 114 R C 0.795 177.151 176.300 0.093 0.000 0.893 114 R CA 0.291 56.439 56.100 0.079 0.000 1.042 114 R CB 0.032 30.387 30.300 0.091 0.000 1.059 114 R HN 0.228 nan 8.270 nan 0.000 0.530 115 T N -2.622 111.991 114.554 0.099 0.000 2.923 115 T HA 0.426 4.776 4.350 -0.000 0.000 0.281 115 T C 1.408 176.189 174.700 0.134 0.000 0.995 115 T CA -0.725 61.453 62.100 0.130 0.000 0.985 115 T CB 1.486 70.429 68.868 0.124 0.000 1.114 115 T HN -0.112 nan 8.240 nan 0.000 0.548 116 L N 0.059 121.400 121.223 0.196 0.000 2.253 116 L HA 0.214 4.554 4.340 -0.000 0.000 0.205 116 L C 0.934 177.890 176.870 0.144 0.000 1.078 116 L CA 0.274 55.229 54.840 0.191 0.000 0.805 116 L CB -0.106 42.138 42.059 0.308 0.000 0.963 116 L HN 0.797 nan 8.230 nan 0.000 0.459 117 D N -1.310 119.188 120.400 0.163 0.000 2.388 117 D HA 0.047 4.687 4.640 -0.000 0.000 0.254 117 D C 0.396 176.732 176.300 0.060 0.000 1.111 117 D CA -0.308 53.742 54.000 0.083 0.000 0.993 117 D CB 1.283 42.157 40.800 0.124 0.000 1.118 117 D HN -0.207 nan 8.370 nan 0.000 0.502 118 E N -0.171 120.047 120.200 0.029 0.000 2.299 118 E HA 0.118 4.468 4.350 -0.000 0.000 0.193 118 E C 1.673 178.285 176.600 0.019 0.000 0.998 118 E CA 0.877 57.291 56.400 0.023 0.000 0.851 118 E CB -0.308 29.400 29.700 0.012 0.000 0.795 118 E HN 0.582 nan 8.360 nan 0.000 0.492 119 A N -0.079 122.750 122.820 0.014 0.000 2.119 119 A HA 0.264 4.584 4.320 -0.000 0.000 0.216 119 A C 1.700 179.282 177.584 -0.003 0.000 1.152 119 A CA 0.943 52.980 52.037 -0.000 0.000 0.708 119 A CB -0.522 18.470 19.000 -0.013 0.000 0.805 119 A HN 0.263 nan 8.150 nan 0.000 0.460 120 G N -0.529 108.282 108.800 0.018 0.000 2.225 120 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.264 120 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.264 120 G C 0.395 175.280 174.900 -0.024 0.000 1.060 120 G CA 0.710 45.825 45.100 0.027 0.000 0.833 120 G HN 0.638 nan 8.290 nan 0.000 0.498 121 E N -1.495 118.643 120.200 -0.103 0.000 2.415 121 E HA 0.138 4.488 4.350 -0.000 0.000 0.197 121 E C 0.285 176.586 176.600 -0.498 0.000 1.007 121 E CA -0.450 55.756 56.400 -0.323 0.000 0.890 121 E CB 0.215 29.641 29.700 -0.458 0.000 0.891 121 E HN 0.624 nan 8.360 nan 0.000 0.496 122 W N 1.661 123.023 121.300 0.103 0.000 2.298 122 W HA 0.308 4.968 4.660 -0.000 0.000 0.327 122 W C -0.799 175.804 176.519 0.140 0.000 0.988 122 W CA -0.963 56.478 57.345 0.160 0.000 1.448 122 W CB 0.709 30.340 29.460 0.286 0.000 1.243 122 W HN -0.022 nan 8.180 nan 0.000 0.388 123 L N 5.074 126.476 121.223 0.298 0.000 2.255 123 L HA 0.626 4.966 4.340 -0.000 0.000 0.289 123 L C -0.795 176.206 176.870 0.218 0.000 1.046 123 L CA -0.495 54.485 54.840 0.234 0.000 0.816 123 L CB 0.634 42.835 42.059 0.236 0.000 1.197 123 L HN 0.098 nan 8.230 nan 0.000 0.427 124 V N 7.605 127.602 119.914 0.138 0.000 2.487 124 V HA 0.698 4.818 4.120 -0.000 0.000 0.298 124 V C 0.021 176.086 176.094 -0.048 0.000 1.028 124 V CA -0.403 61.923 62.300 0.044 0.000 0.860 124 V CB 1.627 33.443 31.823 -0.013 0.000 0.991 124 V HN 0.938 nan 8.190 nan 0.000 0.427 125 M N 3.074 122.607 119.600 -0.111 0.000 2.732 125 M HA 0.507 4.987 4.480 -0.000 0.000 0.272 125 M C -2.252 173.892 176.300 -0.260 0.000 1.203 125 M CA -0.756 54.434 55.300 -0.183 0.000 0.841 125 M CB 1.878 34.393 32.600 -0.142 0.000 1.685 125 M HN 0.436 nan 8.290 nan 0.000 0.492 126 W N 1.315 122.465 121.300 -0.249 0.000 2.469 126 W HA 0.461 5.121 4.660 -0.000 0.000 0.321 126 W C 1.278 177.385 176.519 -0.687 0.000 1.415 126 W CA 0.011 57.153 57.345 -0.340 0.000 1.308 126 W CB 0.749 30.069 29.460 -0.234 0.000 1.368 126 W HN 0.856 nan 8.180 nan 0.000 0.546 127 G N 3.216 111.477 108.800 -0.898 0.000 3.325 127 G HA2 0.198 4.158 3.960 -0.000 0.000 0.242 127 G HA3 0.198 4.158 3.960 -0.000 0.000 0.242 127 G C -0.428 173.985 174.900 -0.812 0.000 1.120 127 G CA -0.288 43.600 45.100 -2.021 0.000 1.778 127 G HN 0.313 nan 8.290 nan 0.000 0.610 128 V N 1.049 120.687 119.914 -0.459 0.000 2.289 128 V HA 0.126 4.246 4.120 -0.000 0.000 0.272 128 V C 0.843 176.805 176.094 -0.219 0.000 1.026 128 V CA -1.572 60.565 62.300 -0.271 0.000 0.807 128 V CB 0.527 32.207 31.823 -0.237 0.000 1.044 128 V HN 0.459 nan 8.190 nan 0.000 0.443 129 C N 4.811 123.999 119.300 -0.186 0.000 2.275 129 C HA -0.037 4.423 4.460 -0.000 0.000 0.391 129 C C 2.173 177.186 174.990 0.038 0.000 1.503 129 C CA 1.183 60.170 59.018 -0.050 0.000 1.502 129 C CB -0.035 27.740 27.740 0.058 0.000 2.529 129 C HN 1.038 nan 8.230 nan 0.000 0.588 130 T N 2.092 116.733 114.554 0.146 0.000 3.194 130 T HA -0.016 4.334 4.350 -0.000 0.000 0.251 130 T C 1.333 176.116 174.700 0.138 0.000 1.132 130 T CA 1.425 63.585 62.100 0.100 0.000 1.028 130 T CB -0.518 68.417 68.868 0.110 0.000 0.976 130 T HN 0.964 nan 8.240 nan 0.000 0.535 131 H N 0.785 119.888 119.070 0.054 0.000 2.281 131 H HA 0.234 4.790 4.556 -0.000 0.000 0.310 131 H C 1.419 176.732 175.328 -0.025 0.000 1.052 131 H CA 0.927 56.983 56.048 0.014 0.000 1.331 131 H CB 0.070 29.856 29.762 0.040 0.000 1.419 131 H HN 0.310 nan 8.280 nan 0.000 0.518 132 L N -1.537 119.547 121.223 -0.232 0.000 2.840 132 L HA 0.287 4.627 4.340 -0.000 0.000 0.249 132 L C 1.404 178.200 176.870 -0.123 0.000 1.119 132 L CA 0.618 55.268 54.840 -0.316 0.000 0.930 132 L CB 1.767 43.522 42.059 -0.507 0.000 1.295 132 L HN 0.727 nan 8.230 nan 0.000 0.534 133 G N -1.009 107.758 108.800 -0.055 0.000 3.110 133 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.205 133 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.205 133 G C 0.369 175.236 174.900 -0.055 0.000 1.019 133 G CA -0.099 44.960 45.100 -0.068 0.000 0.826 133 G HN 0.135 nan 8.290 nan 0.000 0.481 134 c N 1.415 120.003 118.600 -0.021 0.000 2.837 134 c HA 0.515 5.085 4.570 -0.000 0.000 0.381 134 c C 1.591 175.660 174.090 -0.035 0.000 1.298 134 c CA 0.995 57.311 56.329 -0.022 0.000 2.083 134 c CB 0.933 43.432 42.510 -0.019 0.000 2.664 134 c HN 0.720 nan 8.230 nan 0.000 0.736 135 S N 2.165 117.870 115.700 0.008 0.000 2.423 135 S HA 0.409 4.879 4.470 -0.000 0.000 0.317 135 S C -2.436 172.258 174.600 0.157 0.000 1.065 135 S CA -1.071 57.172 58.200 0.071 0.000 1.111 135 S CB 0.057 63.358 63.200 0.169 0.000 0.968 135 S HN 0.573 nan 8.310 nan 0.000 0.474 136 P HA 0.159 nan 4.420 nan 0.000 0.266 136 P C -0.692 176.828 177.300 0.367 0.000 1.195 136 P CA -0.174 63.034 63.100 0.180 0.000 0.768 136 P CB 0.241 31.992 31.700 0.085 0.000 0.838 137 I N 1.816 122.543 120.570 0.262 0.000 2.441 137 I HA 0.344 4.514 4.170 -0.000 0.000 0.287 137 I C 1.417 177.700 176.117 0.277 0.000 1.049 137 I CA 0.613 62.055 61.300 0.237 0.000 1.381 137 I CB 0.622 38.715 38.000 0.157 0.000 1.409 137 I HN 0.419 nan 8.210 nan 0.000 0.523 138 G N 2.907 111.789 108.800 0.136 0.000 2.782 138 G HA2 0.536 4.496 3.960 -0.000 0.000 0.201 138 G HA3 0.536 4.496 3.960 -0.000 0.000 0.201 138 G C 0.537 175.270 174.900 -0.278 0.000 1.374 138 G CA -0.428 44.480 45.100 -0.321 0.000 1.039 138 G HN 1.077 nan 8.290 nan 0.000 0.576 139 G N -2.219 106.359 108.800 -0.369 0.000 2.212 139 G HA2 0.131 4.091 3.960 -0.000 0.000 0.255 139 G HA3 0.131 4.091 3.960 -0.000 0.000 0.255 139 G C 0.301 175.068 174.900 -0.221 0.000 1.062 139 G CA 0.405 45.370 45.100 -0.225 0.000 0.815 139 G HN 1.968 nan 8.290 nan 0.000 0.497 140 V N -1.836 117.874 119.914 -0.340 0.000 4.660 140 V HA -0.143 3.977 4.120 -0.000 0.000 0.398 140 V C 0.586 176.597 176.094 -0.138 0.000 0.675 140 V CA 1.396 63.551 62.300 -0.241 0.000 1.614 140 V CB -1.782 29.946 31.823 -0.159 0.000 1.958 140 V HN 1.473 nan 8.190 nan 0.000 0.477 141 S N 2.125 117.761 115.700 -0.105 0.000 2.536 141 S HA 0.954 5.424 4.470 -0.000 0.000 0.287 141 S C 0.439 175.107 174.600 0.113 0.000 1.101 141 S CA 0.333 58.542 58.200 0.015 0.000 0.950 141 S CB 2.101 65.352 63.200 0.085 0.000 1.056 141 S HN 2.395 nan 8.310 nan 0.000 0.481 142 G N 1.958 110.795 108.800 0.062 0.000 2.631 142 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.504 142 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.504 142 G C -1.099 173.878 174.900 0.128 0.000 1.306 142 G CA -0.582 44.618 45.100 0.167 0.000 0.897 142 G HN 0.628 nan 8.290 nan 0.000 0.520 143 D N 0.206 120.702 120.400 0.160 0.000 2.519 143 D HA 0.371 5.011 4.640 -0.000 0.000 0.238 143 D C 0.477 176.277 176.300 -0.833 0.000 1.192 143 D CA 0.623 54.406 54.000 -0.361 0.000 0.835 143 D CB -0.277 40.164 40.800 -0.599 0.000 0.975 143 D HN 0.306 nan 8.370 nan 0.000 0.490 144 F N -0.852 119.152 119.950 0.090 0.000 2.769 144 F HA 0.219 4.746 4.527 -0.000 0.000 0.341 144 F C 1.323 177.168 175.800 0.076 0.000 1.279 144 F CA -0.758 57.292 58.000 0.083 0.000 1.037 144 F CB 0.481 39.554 39.000 0.122 0.000 1.333 144 F HN -0.018 nan 8.300 nan 0.000 0.505 145 G N 1.100 109.967 108.800 0.111 0.000 2.390 145 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.299 145 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.299 145 G C 0.744 175.646 174.900 0.004 0.000 1.002 145 G CA 0.603 45.723 45.100 0.033 0.000 0.979 145 G HN 0.831 nan 8.290 nan 0.000 0.513 146 G N -1.465 107.371 108.800 0.061 0.000 2.710 146 G HA2 0.560 4.520 3.960 -0.000 0.000 0.198 146 G HA3 0.560 4.520 3.960 -0.000 0.000 0.198 146 G C -0.233 174.490 174.900 -0.295 0.000 1.797 146 G CA -0.136 44.933 45.100 -0.050 0.000 0.759 146 G HN 0.356 nan 8.290 nan 0.000 0.808 147 W N -0.606 120.874 121.300 0.301 0.000 2.950 147 W HA 0.653 5.313 4.660 -0.000 0.000 0.340 147 W C -1.786 174.962 176.519 0.381 0.000 1.139 147 W CA -0.830 56.677 57.345 0.269 0.000 1.188 147 W CB 2.227 31.802 29.460 0.191 0.000 1.426 147 W HN 0.197 nan 8.180 nan 0.000 0.531 148 F N 2.908 123.043 119.950 0.308 0.000 2.507 148 F HA 0.427 4.954 4.527 -0.000 0.000 0.328 148 F C -0.675 175.212 175.800 0.145 0.000 1.136 148 F CA -1.506 56.572 58.000 0.131 0.000 0.930 148 F CB 0.665 39.656 39.000 -0.015 0.000 1.166 148 F HN 0.195 nan 8.300 nan 0.000 0.436 149 C N 10.464 129.497 119.300 -0.446 0.000 2.322 149 C HA 0.401 4.861 4.460 -0.000 0.000 0.343 149 C C -0.981 173.476 174.990 -0.889 0.000 1.190 149 C CA -1.693 57.072 59.018 -0.422 0.000 1.704 149 C CB -0.210 27.505 27.740 -0.042 0.000 2.293 149 C HN 0.740 nan 8.230 nan 0.000 0.523 150 P HA -0.010 nan 4.420 nan 0.000 0.234 150 P C 1.351 178.471 177.300 -0.300 0.000 1.167 150 P CA 0.973 63.737 63.100 -0.559 0.000 0.763 150 P CB -0.113 31.440 31.700 -0.245 0.000 0.835 151 c N -1.152 117.283 118.600 -0.276 0.000 2.466 151 c HA -0.024 4.546 4.570 -0.000 0.000 0.278 151 c C 1.676 175.349 174.090 -0.696 0.000 1.288 151 c CA 1.073 57.178 56.329 -0.372 0.000 1.722 151 c CB -1.809 40.574 42.510 -0.210 0.000 2.017 151 c HN 0.404 nan 8.230 nan 0.000 0.488 152 H N -1.907 117.192 119.070 0.049 0.000 3.124 152 H HA 0.344 4.900 4.556 -0.000 0.000 0.250 152 H C 0.962 176.346 175.328 0.092 0.000 1.184 152 H CA 0.505 56.614 56.048 0.102 0.000 1.013 152 H CB -0.179 29.699 29.762 0.194 0.000 1.891 152 H HN 0.302 nan 8.280 nan 0.000 0.687 153 G N 1.327 110.195 108.800 0.113 0.000 2.385 153 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.294 153 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.294 153 G C -0.320 174.804 174.900 0.374 0.000 1.070 153 G CA 0.413 45.723 45.100 0.350 0.000 1.172 153 G HN 0.313 nan 8.290 nan 0.000 0.516 154 S N 0.876 116.696 115.700 0.200 0.000 2.451 154 S HA 0.617 5.087 4.470 -0.000 0.000 0.301 154 S C 0.024 174.807 174.600 0.305 0.000 1.116 154 S CA -0.726 57.622 58.200 0.247 0.000 1.093 154 S CB 0.928 64.243 63.200 0.192 0.000 1.017 154 S HN 0.473 nan 8.310 nan 0.000 0.482 155 H N 1.883 121.112 119.070 0.264 0.000 2.472 155 H HA 0.413 4.969 4.556 -0.000 0.000 0.338 155 H C -1.277 174.077 175.328 0.044 0.000 1.133 155 H CA -0.272 55.999 56.048 0.372 0.000 1.216 155 H CB 1.188 31.226 29.762 0.459 0.000 1.497 155 H HN 0.511 nan 8.280 nan 0.000 0.500 156 Y N 1.094 121.634 120.300 0.400 0.000 2.499 156 Y HA 0.088 4.638 4.550 -0.000 0.000 0.347 156 Y C 0.326 176.467 175.900 0.401 0.000 0.987 156 Y CA -1.031 57.264 58.100 0.325 0.000 1.044 156 Y CB 1.361 40.053 38.460 0.387 0.000 1.245 156 Y HN 0.685 nan 8.280 nan 0.000 0.461 157 D N -1.186 119.471 120.400 0.428 0.000 2.478 157 D HA 0.128 4.768 4.640 -0.000 0.000 0.269 157 D C 0.868 177.433 176.300 0.441 0.000 1.232 157 D CA -0.425 53.806 54.000 0.385 0.000 1.059 157 D CB 0.357 41.305 40.800 0.247 0.000 1.104 157 D HN 0.393 nan 8.370 nan 0.000 0.566 158 S N -2.057 113.819 115.700 0.294 0.000 2.584 158 S HA 0.063 4.533 4.470 -0.000 0.000 0.240 158 S C 1.318 176.135 174.600 0.362 0.000 0.975 158 S CA 0.303 58.659 58.200 0.260 0.000 0.949 158 S CB -0.582 62.691 63.200 0.121 0.000 0.761 158 S HN 0.662 nan 8.310 nan 0.000 0.536 159 A N 0.249 123.279 122.820 0.350 0.000 2.469 159 A HA 0.683 5.003 4.320 -0.000 0.000 0.245 159 A C 1.405 179.153 177.584 0.274 0.000 1.221 159 A CA 0.106 52.306 52.037 0.271 0.000 0.946 159 A CB -0.342 18.765 19.000 0.178 0.000 1.049 159 A HN 1.373 nan 8.150 nan 0.000 0.529 160 G N 0.144 109.186 108.800 0.404 0.000 2.149 160 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.235 160 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.235 160 G C 0.028 175.137 174.900 0.348 0.000 1.018 160 G CA 0.172 45.438 45.100 0.277 0.000 0.728 160 G HN 0.623 nan 8.290 nan 0.000 0.508 161 R N -0.699 119.988 120.500 0.311 0.000 2.474 161 R HA 0.622 4.962 4.340 -0.000 0.000 0.295 161 R C 0.324 176.632 176.300 0.013 0.000 0.980 161 R CA -1.066 55.137 56.100 0.172 0.000 0.934 161 R CB 1.466 31.814 30.300 0.080 0.000 1.101 161 R HN 0.251 nan 8.270 nan 0.000 0.469 162 I N 2.132 122.584 120.570 -0.197 0.000 2.556 162 I HA 0.005 4.175 4.170 -0.000 0.000 0.284 162 I C 0.466 176.352 176.117 -0.385 0.000 1.114 162 I CA 0.448 61.407 61.300 -0.568 0.000 1.418 162 I CB 0.458 38.162 38.000 -0.493 0.000 1.394 162 I HN 0.599 nan 8.210 nan 0.000 0.552 163 R N 5.546 125.760 120.500 -0.477 0.000 2.568 163 R HA 0.281 4.621 4.340 -0.000 0.000 0.254 163 R C -0.280 175.756 176.300 -0.440 0.000 0.925 163 R CA -0.101 55.636 56.100 -0.605 0.000 1.025 163 R CB 0.180 29.669 30.300 -1.352 0.000 1.428 163 R HN 0.637 nan 8.270 nan 0.000 0.573 164 K N -0.125 120.142 120.400 -0.221 0.000 2.570 164 K HA 0.420 4.740 4.320 -0.000 0.000 0.256 164 K C -1.003 175.659 176.600 0.104 0.000 0.939 164 K CA 0.204 56.485 56.287 -0.011 0.000 0.833 164 K CB 1.761 34.311 32.500 0.083 0.000 1.318 164 K HN 0.182 nan 8.250 nan 0.000 0.433 165 G N 3.382 112.219 108.800 0.061 0.000 2.384 165 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.668 165 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.668 165 G C -2.254 172.608 174.900 -0.063 0.000 1.280 165 G CA -0.372 44.761 45.100 0.056 0.000 0.992 165 G HN 0.423 nan 8.290 nan 0.000 0.512 166 P HA 0.225 nan 4.420 nan 0.000 0.223 166 P C 1.168 178.311 177.300 -0.261 0.000 1.151 166 P CA 1.499 64.415 63.100 -0.308 0.000 0.787 166 P CB -0.122 31.176 31.700 -0.670 0.000 0.788 167 A N 2.536 125.247 122.820 -0.180 0.000 2.587 167 A HA 0.110 4.430 4.320 -0.000 0.000 0.235 167 A C -1.198 176.357 177.584 -0.049 0.000 1.044 167 A CA -0.335 51.686 52.037 -0.027 0.000 0.754 167 A CB -0.464 18.546 19.000 0.017 0.000 0.968 167 A HN 0.212 nan 8.150 nan 0.000 0.509 168 P HA 0.237 nan 4.420 nan 0.000 0.282 168 P C -0.194 177.102 177.300 -0.008 0.000 1.327 168 P CA 0.359 63.450 63.100 -0.015 0.000 0.949 168 P CB 0.709 32.410 31.700 0.002 0.000 1.445 169 E N -0.339 119.871 120.200 0.017 0.000 2.449 169 E HA 0.313 4.663 4.350 -0.000 0.000 0.278 169 E C -0.652 176.003 176.600 0.093 0.000 0.992 169 E CA -0.923 55.498 56.400 0.035 0.000 0.807 169 E CB 1.148 30.873 29.700 0.042 0.000 1.350 169 E HN -0.077 nan 8.360 nan 0.000 0.462 170 N N 1.001 119.759 118.700 0.097 0.000 2.513 170 N HA 0.227 4.967 4.740 -0.000 0.000 0.274 170 N C -0.216 175.403 175.510 0.182 0.000 1.189 170 N CA -0.202 52.954 53.050 0.177 0.000 0.975 170 N CB 0.621 39.176 38.487 0.114 0.000 1.157 170 N HN 0.334 nan 8.380 nan 0.000 0.465 171 L N 2.097 123.435 121.223 0.193 0.000 2.601 171 L HA 0.053 4.393 4.340 -0.000 0.000 0.277 171 L C -1.911 174.987 176.870 0.048 0.000 1.219 171 L CA -1.050 53.799 54.840 0.015 0.000 0.915 171 L CB -0.398 41.540 42.059 -0.202 0.000 1.160 171 L HN 0.215 nan 8.230 nan 0.000 0.494 172 P HA 0.207 nan 4.420 nan 0.000 0.271 172 P C -0.636 176.777 177.300 0.189 0.000 1.218 172 P CA -0.042 63.157 63.100 0.165 0.000 0.780 172 P CB 0.719 32.543 31.700 0.207 0.000 0.901 173 I N 4.320 124.957 120.570 0.113 0.000 2.354 173 I HA 0.360 4.530 4.170 -0.000 0.000 0.292 173 I C -2.013 174.119 176.117 0.024 0.000 0.989 173 I CA -2.529 58.778 61.300 0.012 0.000 1.188 173 I CB 1.926 39.934 38.000 0.013 0.000 1.342 173 I HN 0.196 nan 8.210 nan 0.000 0.457 174 P HA 0.227 nan 4.420 nan 0.000 0.281 174 P C -0.498 176.763 177.300 -0.065 0.000 1.264 174 P CA -0.625 62.437 63.100 -0.063 0.000 0.824 174 P CB 1.177 32.621 31.700 -0.427 0.000 1.092 175 L N 0.723 121.947 121.223 0.001 0.000 2.667 175 L HA 0.213 4.553 4.340 -0.000 0.000 0.278 175 L C 0.739 177.540 176.870 -0.115 0.000 1.217 175 L CA 0.758 55.580 54.840 -0.031 0.000 0.935 175 L CB -0.577 41.481 42.059 -0.002 0.000 1.193 175 L HN 0.557 nan 8.230 nan 0.000 0.493 176 A N 5.607 128.358 122.820 -0.116 0.000 2.589 176 A HA 0.799 5.119 4.320 -0.000 0.000 0.296 176 A C -1.171 176.344 177.584 -0.115 0.000 1.062 176 A CA -0.742 51.187 52.037 -0.179 0.000 0.686 176 A CB 2.007 20.883 19.000 -0.206 0.000 1.282 176 A HN 0.573 nan 8.150 nan 0.000 0.404 177 K N 1.385 121.693 120.400 -0.155 0.000 2.589 177 K HA 0.391 4.711 4.320 -0.000 0.000 0.265 177 K C -2.063 174.493 176.600 -0.075 0.000 0.935 177 K CA -0.613 55.651 56.287 -0.038 0.000 0.850 177 K CB 0.685 33.175 32.500 -0.017 0.000 1.372 177 K HN 0.403 nan 8.250 nan 0.000 0.420 178 F N 3.201 123.062 119.950 -0.149 0.000 2.543 178 F HA 0.128 4.655 4.527 0.000 0.000 0.375 178 F C 1.720 177.457 175.800 -0.105 0.000 1.075 178 F CA -0.443 57.459 58.000 -0.163 0.000 1.225 178 F CB 0.400 39.295 39.000 -0.176 0.000 1.099 178 F HN 0.462 nan 8.300 nan 0.000 0.561 179 I N 2.113 122.691 120.570 0.015 0.000 3.419 179 I HA -0.014 4.156 4.170 -0.000 0.000 0.286 179 I C 0.355 176.511 176.117 0.065 0.000 1.268 179 I CA 0.921 62.245 61.300 0.040 0.000 1.414 179 I CB -1.160 36.879 38.000 0.065 0.000 1.074 179 I HN 0.772 nan 8.210 nan 0.000 0.457 180 D N -2.580 117.871 120.400 0.084 0.000 3.213 180 D HA 0.013 4.653 4.640 -0.000 0.000 0.357 180 D C 0.461 176.832 176.300 0.118 0.000 1.446 180 D CA -0.505 53.541 54.000 0.076 0.000 0.893 180 D CB 0.246 41.075 40.800 0.047 0.000 1.466 180 D HN -0.150 nan 8.370 nan 0.000 0.541 181 E N -1.066 119.181 120.200 0.078 0.000 2.204 181 E HA -0.060 4.290 4.350 -0.000 0.000 0.195 181 E C 0.474 177.136 176.600 0.103 0.000 0.990 181 E CA 1.539 57.987 56.400 0.081 0.000 0.821 181 E CB 0.039 29.768 29.700 0.048 0.000 0.750 181 E HN 0.393 nan 8.360 nan 0.000 0.477 182 T N 0.077 114.668 114.554 0.062 0.000 3.714 182 T HA 0.110 4.460 4.350 -0.000 0.000 0.309 182 T C -0.968 173.682 174.700 -0.084 0.000 0.958 182 T CA -0.202 61.904 62.100 0.011 0.000 1.010 182 T CB 0.366 69.246 68.868 0.019 0.000 1.202 182 T HN -0.137 nan 8.240 nan 0.000 0.476 183 T N 1.926 116.403 114.554 -0.128 0.000 3.071 183 T HA 0.551 4.901 4.350 -0.000 0.000 0.311 183 T C -0.864 173.594 174.700 -0.403 0.000 1.042 183 T CA -0.421 61.554 62.100 -0.208 0.000 1.028 183 T CB 1.210 70.052 68.868 -0.043 0.000 1.068 183 T HN 0.268 nan 8.240 nan 0.000 0.451 184 I N 2.596 122.831 120.570 -0.559 0.000 2.460 184 I HA 0.449 4.619 4.170 -0.000 0.000 0.298 184 I C 0.290 176.084 176.117 -0.538 0.000 0.989 184 I CA -0.813 60.076 61.300 -0.685 0.000 1.173 184 I CB 1.949 39.454 38.000 -0.824 0.000 1.338 184 I HN 0.466 nan 8.210 nan 0.000 0.456 185 Q N 6.958 126.429 119.800 -0.549 0.000 2.509 185 Q HA 0.424 4.764 4.340 -0.000 0.000 0.236 185 Q C -1.350 174.281 176.000 -0.615 0.000 1.073 185 Q CA -0.601 54.749 55.803 -0.755 0.000 0.867 185 Q CB 0.707 28.987 28.738 -0.763 0.000 1.181 185 Q HN 0.619 nan 8.270 nan 0.000 0.526 186 L N 3.489 124.311 121.223 -0.669 0.000 2.410 186 L HA 0.504 4.844 4.340 -0.000 0.000 0.273 186 L C 0.884 177.378 176.870 -0.627 0.000 1.152 186 L CA 0.620 55.068 54.840 -0.653 0.000 0.855 186 L CB 0.196 41.724 42.059 -0.885 0.000 1.129 186 L HN 0.928 nan 8.230 nan 0.000 0.463 187 G N 0.000 108.622 108.800 -0.297 0.000 5.446 187 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 187 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 187 G CA 0.000 45.070 45.100 -0.049 0.000 0.502 187 G HN 0.000 nan 8.290 nan 0.000 0.925