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 1eoh_1_F DATA FIRST_RESID 1 DATA SEQUENCE PPYTVVYFPV RGRCAALRML LADQGQSWKE EVVTVETWQE GSLKASCLYG DATA SEQUENCE QLPKFQDGDL TLYQSNTILR HLGRTLGLYG KDQQEAALVD MVNDGVEDLR DATA SEQUENCE CKYISLIYTN YEAGKDDYVK ALPGQLKPFE TLLSQNQGGK TFIVGDQISF DATA SEQUENCE AAYNLLDLLL IHEVLAPGCL DAFPLLSAYV GRLSARPKLK AFLASPEYVN DATA SEQUENCE LPINGNGKQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.092 177.300 -0.347 0.000 1.155 1 P CA 0.000 62.660 63.100 -0.734 0.000 0.800 1 P CB 0.000 31.345 31.700 -0.592 0.000 0.726 2 P HA 0.288 nan 4.420 nan 0.000 0.274 2 P C -1.219 175.861 177.300 -0.366 0.000 1.231 2 P CA -0.138 62.759 63.100 -0.339 0.000 0.790 2 P CB 0.581 32.189 31.700 -0.153 0.000 0.951 3 Y N -0.468 119.815 120.300 -0.027 0.000 2.334 3 Y HA 0.486 5.036 4.550 0.000 0.000 0.328 3 Y C 0.821 176.629 175.900 -0.153 0.000 1.130 3 Y CA -0.227 57.779 58.100 -0.157 0.000 1.163 3 Y CB 1.517 39.997 38.460 0.033 0.000 1.207 3 Y HN 0.209 nan 8.280 nan 0.000 0.471 4 T N 2.433 116.837 114.554 -0.251 0.000 3.011 4 T HA 0.376 4.726 4.350 -0.000 0.000 0.303 4 T C -1.360 173.197 174.700 -0.238 0.000 0.997 4 T CA -0.691 61.334 62.100 -0.125 0.000 1.007 4 T CB 1.052 69.855 68.868 -0.109 0.000 1.017 4 T HN 0.537 nan 8.240 nan 0.000 0.443 5 V N 3.889 123.843 119.914 0.066 0.000 2.370 5 V HA 0.751 4.871 4.120 -0.000 0.000 0.283 5 V C -0.715 175.474 176.094 0.157 0.000 1.023 5 V CA -0.420 61.981 62.300 0.168 0.000 0.857 5 V CB 1.050 33.024 31.823 0.252 0.000 0.985 5 V HN 0.658 nan 8.190 nan 0.000 0.443 6 V N 8.643 128.631 119.914 0.123 0.000 2.333 6 V HA 0.575 4.695 4.120 -0.000 0.000 0.274 6 V C -0.457 175.725 176.094 0.146 0.000 1.028 6 V CA -0.228 62.136 62.300 0.107 0.000 0.851 6 V CB 0.494 32.362 31.823 0.075 0.000 1.000 6 V HN 0.952 nan 8.190 nan 0.000 0.456 7 Y N 4.517 124.766 120.300 -0.084 0.000 2.764 7 Y HA 0.638 5.188 4.550 0.000 0.000 0.331 7 Y C -0.783 174.980 175.900 -0.228 0.000 1.280 7 Y CA -1.998 55.978 58.100 -0.207 0.000 1.065 7 Y CB 1.463 39.908 38.460 -0.025 0.000 1.319 7 Y HN 0.440 nan 8.280 nan 0.000 0.453 8 F N 3.599 123.177 119.950 -0.621 0.000 2.403 8 F HA 0.363 4.890 4.527 0.000 0.000 0.320 8 F C -1.615 174.029 175.800 -0.260 0.000 1.176 8 F CA -1.872 55.835 58.000 -0.489 0.000 1.206 8 F CB 0.104 38.685 39.000 -0.698 0.000 1.235 8 F HN 0.185 nan 8.300 nan 0.000 0.565 9 P HA 0.105 nan 4.420 nan 0.000 0.225 9 P C -0.899 176.439 177.300 0.063 0.000 1.768 9 P CA 0.362 63.510 63.100 0.081 0.000 0.943 9 P CB -0.262 31.477 31.700 0.064 0.000 1.936 10 V N -1.853 118.117 119.914 0.094 0.000 3.181 10 V HA 0.481 4.601 4.120 -0.000 0.000 0.308 10 V C 1.272 177.524 176.094 0.264 0.000 1.214 10 V CA -1.175 61.192 62.300 0.113 0.000 1.053 10 V CB 2.382 34.242 31.823 0.062 0.000 1.069 10 V HN -0.098 nan 8.190 nan 0.000 0.441 11 R N 1.189 121.810 120.500 0.201 0.000 2.052 11 R HA 0.326 4.666 4.340 -0.000 0.000 0.226 11 R C 1.728 178.221 176.300 0.322 0.000 1.145 11 R CA 1.327 57.563 56.100 0.227 0.000 0.952 11 R CB -0.858 29.503 30.300 0.103 0.000 0.847 11 R HN 1.416 nan 8.270 nan 0.000 0.431 12 G N 1.291 110.269 108.800 0.297 0.000 2.661 12 G HA2 -0.418 3.542 3.960 -0.000 0.000 0.327 12 G HA3 -0.418 3.542 3.960 -0.000 0.000 0.327 12 G C 0.481 175.492 174.900 0.185 0.000 1.320 12 G CA 0.952 46.251 45.100 0.331 0.000 0.997 12 G HN 0.407 nan 8.290 nan 0.000 0.543 13 R N -0.747 119.821 120.500 0.114 0.000 2.328 13 R HA 0.229 4.569 4.340 -0.000 0.000 0.200 13 R C 1.675 177.825 176.300 -0.251 0.000 0.983 13 R CA 0.637 56.697 56.100 -0.067 0.000 1.062 13 R CB -0.356 29.916 30.300 -0.047 0.000 0.956 13 R HN 0.376 nan 8.270 nan 0.000 0.479 14 C N -0.970 118.145 119.300 -0.309 0.000 3.038 14 C HA 0.317 4.777 4.460 -0.000 0.000 0.279 14 C C 2.333 177.268 174.990 -0.091 0.000 1.276 14 C CA -0.270 58.568 59.018 -0.299 0.000 1.697 14 C CB 0.071 27.573 27.740 -0.397 0.000 2.032 14 C HN 0.555 nan 8.230 nan 0.000 0.636 15 A N 1.427 124.264 122.820 0.027 0.000 1.845 15 A HA 0.018 4.338 4.320 -0.000 0.000 0.215 15 A C 2.374 180.001 177.584 0.071 0.000 1.195 15 A CA 2.180 54.307 52.037 0.149 0.000 0.616 15 A CB -1.003 18.118 19.000 0.203 0.000 0.832 15 A HN 0.534 nan 8.150 nan 0.000 0.443 16 A N 0.277 123.105 122.820 0.014 0.000 1.865 16 A HA -0.064 4.256 4.320 -0.000 0.000 0.217 16 A C 2.163 179.649 177.584 -0.163 0.000 1.191 16 A CA 1.980 54.015 52.037 -0.002 0.000 0.623 16 A CB -0.972 18.047 19.000 0.032 0.000 0.826 16 A HN 1.151 nan 8.150 nan 0.000 0.444 17 L N -1.822 119.247 121.223 -0.258 0.000 2.191 17 L HA -0.038 4.302 4.340 -0.000 0.000 0.212 17 L C 2.158 178.650 176.870 -0.630 0.000 1.103 17 L CA 2.088 56.658 54.840 -0.450 0.000 0.769 17 L CB -0.668 41.088 42.059 -0.504 0.000 0.908 17 L HN 0.207 nan 8.230 nan 0.000 0.438 18 R N -0.267 119.904 120.500 -0.548 0.000 2.073 18 R HA 0.059 4.399 4.340 -0.000 0.000 0.229 18 R C 2.290 178.065 176.300 -0.875 0.000 1.120 18 R CA 1.869 57.483 56.100 -0.810 0.000 0.967 18 R CB -0.432 29.704 30.300 -0.272 0.000 0.862 18 R HN 0.421 nan 8.270 nan 0.000 0.436 19 M N 0.487 119.795 119.600 -0.487 0.000 2.213 19 M HA -0.145 4.335 4.480 -0.000 0.000 0.263 19 M C 2.329 178.236 176.300 -0.655 0.000 1.062 19 M CA 1.332 56.401 55.300 -0.385 0.000 1.105 19 M CB -0.252 32.348 32.600 -0.001 0.000 1.385 19 M HN 0.237 nan 8.290 nan 0.000 0.417 20 L N 0.674 121.311 121.223 -0.976 0.000 2.005 20 L HA -0.197 4.143 4.340 -0.000 0.000 0.207 20 L C 2.233 178.614 176.870 -0.816 0.000 1.072 20 L CA 1.363 55.322 54.840 -1.467 0.000 0.744 20 L CB -0.189 41.196 42.059 -1.123 0.000 0.895 20 L HN 0.239 nan 8.230 nan 0.000 0.433 21 L N -0.049 120.727 121.223 -0.744 0.000 2.012 21 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 21 L C 2.857 179.576 176.870 -0.252 0.000 1.073 21 L CA 1.317 55.826 54.840 -0.551 0.000 0.748 21 L CB -0.848 40.689 42.059 -0.871 0.000 0.891 21 L HN 0.397 nan 8.230 nan 0.000 0.431 22 A N -0.218 122.423 122.820 -0.298 0.000 1.873 22 A HA -0.284 4.036 4.320 -0.000 0.000 0.215 22 A C 1.986 179.538 177.584 -0.053 0.000 1.186 22 A CA 2.072 54.070 52.037 -0.066 0.000 0.616 22 A CB -0.705 18.128 19.000 -0.278 0.000 0.823 22 A HN 0.425 nan 8.150 nan 0.000 0.442 23 D N -0.864 119.464 120.400 -0.120 0.000 2.178 23 D HA -0.120 4.520 4.640 -0.000 0.000 0.201 23 D C 1.618 177.922 176.300 0.007 0.000 0.980 23 D CA 1.008 55.005 54.000 -0.005 0.000 0.842 23 D CB -0.010 40.848 40.800 0.096 0.000 0.948 23 D HN 0.313 nan 8.370 nan 0.000 0.472 24 Q N -0.511 119.254 119.800 -0.059 0.000 2.322 24 Q HA 0.205 4.545 4.340 -0.000 0.000 0.203 24 Q C 1.140 177.151 176.000 0.019 0.000 0.923 24 Q CA 0.594 56.386 55.803 -0.018 0.000 0.949 24 Q CB 0.371 29.070 28.738 -0.066 0.000 1.039 24 Q HN 0.379 nan 8.270 nan 0.000 0.496 25 G N 1.495 110.315 108.800 0.033 0.000 2.249 25 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.273 25 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.273 25 G C -0.010 174.945 174.900 0.092 0.000 1.036 25 G CA 0.175 45.311 45.100 0.060 0.000 0.824 25 G HN 0.210 nan 8.290 nan 0.000 0.504 26 Q N -0.170 119.706 119.800 0.127 0.000 2.226 26 Q HA 0.672 5.012 4.340 -0.000 0.000 0.256 26 Q C -0.008 176.194 176.000 0.336 0.000 0.962 26 Q CA -0.339 55.600 55.803 0.226 0.000 0.887 26 Q CB 1.927 30.813 28.738 0.247 0.000 1.282 26 Q HN 0.292 nan 8.270 nan 0.000 0.449 27 S N 1.322 117.217 115.700 0.325 0.000 2.549 27 S HA 0.771 5.241 4.470 -0.000 0.000 0.297 27 S C -0.825 174.035 174.600 0.433 0.000 1.115 27 S CA -0.813 57.526 58.200 0.232 0.000 1.059 27 S CB 0.842 64.082 63.200 0.065 0.000 1.046 27 S HN 0.601 nan 8.310 nan 0.000 0.506 28 W N 0.927 122.285 121.300 0.095 0.000 3.074 28 W HA 0.797 5.457 4.660 -0.000 0.000 0.332 28 W C -1.417 175.138 176.519 0.060 0.000 1.253 28 W CA -1.023 56.389 57.345 0.112 0.000 1.180 28 W CB 0.658 30.198 29.460 0.133 0.000 1.445 28 W HN 0.489 nan 8.180 nan 0.000 0.573 29 K N 1.464 121.961 120.400 0.162 0.000 2.123 29 K HA 0.424 4.744 4.320 -0.000 0.000 0.259 29 K C -0.768 175.946 176.600 0.191 0.000 0.960 29 K CA -0.208 56.108 56.287 0.048 0.000 0.872 29 K CB 1.442 33.962 32.500 0.033 0.000 1.079 29 K HN 0.461 nan 8.250 nan 0.000 0.440 30 E N 2.950 123.225 120.200 0.124 0.000 2.145 30 E HA 0.174 4.524 4.350 -0.000 0.000 0.270 30 E C -0.935 175.738 176.600 0.121 0.000 0.906 30 E CA -0.426 56.093 56.400 0.198 0.000 0.761 30 E CB 1.696 31.523 29.700 0.211 0.000 1.116 30 E HN 0.571 nan 8.360 nan 0.000 0.408 31 E N 2.365 122.635 120.200 0.118 0.000 2.173 31 E HA 0.223 4.573 4.350 -0.000 0.000 0.249 31 E C -0.477 176.172 176.600 0.081 0.000 0.923 31 E CA -0.410 56.038 56.400 0.079 0.000 0.754 31 E CB 1.414 31.150 29.700 0.059 0.000 1.177 31 E HN 0.179 nan 8.360 nan 0.000 0.430 32 V N 2.809 122.771 119.914 0.080 0.000 2.740 32 V HA 0.043 4.163 4.120 -0.000 0.000 0.303 32 V C 0.282 176.401 176.094 0.042 0.000 1.054 32 V CA -0.062 62.279 62.300 0.068 0.000 1.106 32 V CB 1.217 33.086 31.823 0.077 0.000 0.957 32 V HN 0.302 nan 8.190 nan 0.000 0.486 33 V N 4.088 124.000 119.914 -0.003 0.000 2.380 33 V HA 0.313 4.433 4.120 -0.000 0.000 0.286 33 V C 0.206 176.361 176.094 0.101 0.000 1.015 33 V CA -0.291 62.017 62.300 0.015 0.000 0.834 33 V CB 1.701 33.482 31.823 -0.069 0.000 1.009 33 V HN 1.017 nan 8.190 nan 0.000 0.428 34 T N 3.341 117.991 114.554 0.160 0.000 2.847 34 T HA 0.383 4.733 4.350 -0.000 0.000 0.279 34 T C 1.429 176.288 174.700 0.264 0.000 0.984 34 T CA -0.037 62.182 62.100 0.198 0.000 0.988 34 T CB 1.565 70.501 68.868 0.114 0.000 1.040 34 T HN 0.260 nan 8.240 nan 0.000 0.528 35 V N 3.125 123.151 119.914 0.186 0.000 2.232 35 V HA -0.259 3.861 4.120 -0.000 0.000 0.251 35 V C 2.868 179.101 176.094 0.233 0.000 1.048 35 V CA 2.531 64.931 62.300 0.168 0.000 1.029 35 V CB -1.150 30.700 31.823 0.044 0.000 0.658 35 V HN 1.020 nan 8.190 nan 0.000 0.464 36 E N 0.555 120.842 120.200 0.146 0.000 2.136 36 E HA -0.305 4.045 4.350 -0.000 0.000 0.202 36 E C 1.947 178.631 176.600 0.141 0.000 1.019 36 E CA 2.594 59.067 56.400 0.122 0.000 0.819 36 E CB -1.663 28.084 29.700 0.078 0.000 0.739 36 E HN 0.602 nan 8.360 nan 0.000 0.458 37 T N 0.522 115.177 114.554 0.168 0.000 2.652 37 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 37 T C 1.160 175.984 174.700 0.206 0.000 1.039 37 T CA 1.545 63.741 62.100 0.160 0.000 1.153 37 T CB -0.599 68.369 68.868 0.168 0.000 0.863 37 T HN 0.453 nan 8.240 nan 0.000 0.428 38 W N 1.845 123.204 121.300 0.099 0.000 2.468 38 W HA -0.063 4.597 4.660 -0.000 0.000 0.262 38 W C 1.777 178.348 176.519 0.085 0.000 1.241 38 W CA 0.780 58.197 57.345 0.121 0.000 1.232 38 W CB -0.184 29.437 29.460 0.269 0.000 1.124 38 W HN 0.450 nan 8.180 nan 0.000 0.597 39 Q N -0.140 119.770 119.800 0.183 0.000 2.230 39 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 39 Q C 2.109 178.098 176.000 -0.017 0.000 0.963 39 Q CA 0.983 56.831 55.803 0.074 0.000 0.866 39 Q CB -0.298 28.493 28.738 0.088 0.000 0.931 39 Q HN 0.220 nan 8.270 nan 0.000 0.452 40 E N 0.031 120.219 120.200 -0.019 0.000 2.274 40 E HA -0.132 4.218 4.350 -0.000 0.000 0.194 40 E C 1.130 177.665 176.600 -0.108 0.000 0.996 40 E CA 1.015 57.389 56.400 -0.044 0.000 0.840 40 E CB 0.033 29.723 29.700 -0.017 0.000 0.772 40 E HN 0.474 nan 8.360 nan 0.000 0.491 41 G N 0.746 109.422 108.800 -0.206 0.000 2.189 41 G HA2 -0.414 3.546 3.960 -0.000 0.000 0.267 41 G HA3 -0.414 3.546 3.960 -0.000 0.000 0.267 41 G C 1.190 175.930 174.900 -0.267 0.000 0.975 41 G CA 1.379 46.290 45.100 -0.315 0.000 0.644 41 G HN 0.514 nan 8.290 nan 0.000 0.537 42 S N -0.400 115.196 115.700 -0.173 0.000 2.383 42 S HA 0.138 4.608 4.470 -0.000 0.000 0.227 42 S C 2.217 176.737 174.600 -0.133 0.000 1.026 42 S CA 1.271 59.396 58.200 -0.124 0.000 0.981 42 S CB -0.177 62.982 63.200 -0.069 0.000 0.818 42 S HN 0.573 nan 8.310 nan 0.000 0.472 43 L N 1.334 122.472 121.223 -0.142 0.000 2.044 43 L HA -0.016 4.324 4.340 -0.000 0.000 0.205 43 L C 2.802 179.552 176.870 -0.200 0.000 1.075 43 L CA 1.715 56.506 54.840 -0.083 0.000 0.747 43 L CB -0.486 41.596 42.059 0.037 0.000 0.903 43 L HN 0.395 nan 8.230 nan 0.000 0.435 44 K N 0.082 120.134 120.400 -0.579 0.000 2.059 44 K HA -0.265 4.055 4.320 -0.000 0.000 0.212 44 K C 1.930 178.336 176.600 -0.324 0.000 1.050 44 K CA 1.897 57.694 56.287 -0.816 0.000 0.927 44 K CB -0.194 31.560 32.500 -1.242 0.000 0.714 44 K HN 0.412 nan 8.250 nan 0.000 0.447 45 A N 0.728 123.392 122.820 -0.261 0.000 1.933 45 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 45 A C 2.069 179.579 177.584 -0.123 0.000 1.175 45 A CA 2.173 54.114 52.037 -0.160 0.000 0.628 45 A CB -0.710 18.211 19.000 -0.131 0.000 0.814 45 A HN 0.604 nan 8.150 nan 0.000 0.444 46 S N -1.613 114.027 115.700 -0.101 0.000 2.515 46 S HA -0.011 4.459 4.470 -0.000 0.000 0.231 46 S C 0.738 175.297 174.600 -0.069 0.000 0.987 46 S CA 0.383 58.551 58.200 -0.053 0.000 0.936 46 S CB -1.157 62.041 63.200 -0.004 0.000 0.766 46 S HN 0.463 nan 8.310 nan 0.000 0.528 47 C N 2.068 121.296 119.300 -0.120 0.000 2.536 47 C HA 0.426 4.886 4.460 -0.000 0.000 0.396 47 C C 1.864 176.534 174.990 -0.533 0.000 1.279 47 C CA -0.767 58.056 59.018 -0.325 0.000 2.148 47 C CB 0.481 28.177 27.740 -0.073 0.000 2.584 47 C HN 0.601 nan 8.230 nan 0.000 0.579 48 L N 2.818 123.377 121.223 -1.105 0.000 1.978 48 L HA -0.161 4.179 4.340 -0.000 0.000 0.218 48 L C 1.114 177.585 176.870 -0.665 0.000 1.075 48 L CA 2.322 56.643 54.840 -0.864 0.000 0.767 48 L CB -0.607 40.850 42.059 -1.003 0.000 0.890 48 L HN 0.787 nan 8.230 nan 0.000 0.434 49 Y N -0.136 120.030 120.300 -0.225 0.000 2.751 49 Y HA 0.484 5.034 4.550 -0.000 0.000 0.289 49 Y C 1.435 177.330 175.900 -0.008 0.000 1.110 49 Y CA -0.311 57.747 58.100 -0.069 0.000 1.251 49 Y CB -0.150 38.302 38.460 -0.013 0.000 1.178 49 Y HN 0.297 nan 8.280 nan 0.000 0.540 50 G N 0.794 109.625 108.800 0.052 0.000 2.283 50 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.280 50 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.280 50 G C -0.061 175.067 174.900 0.380 0.000 1.029 50 G CA 0.410 45.585 45.100 0.126 0.000 0.840 50 G HN 0.457 nan 8.290 nan 0.000 0.505 51 Q N -1.780 118.246 119.800 0.377 0.000 2.565 51 Q HA 0.786 5.126 4.340 -0.000 0.000 0.294 51 Q C -0.270 175.938 176.000 0.347 0.000 1.005 51 Q CA -1.043 55.015 55.803 0.426 0.000 0.771 51 Q CB 1.801 30.712 28.738 0.289 0.000 1.486 51 Q HN 0.212 nan 8.270 nan 0.000 0.422 52 L N 1.214 122.554 121.223 0.196 0.000 2.286 52 L HA 0.649 4.989 4.340 -0.000 0.000 0.265 52 L C -2.186 174.848 176.870 0.274 0.000 1.012 52 L CA -2.127 52.827 54.840 0.190 0.000 0.818 52 L CB 1.666 43.647 42.059 -0.130 0.000 1.337 52 L HN 0.469 nan 8.230 nan 0.000 0.438 53 P HA 0.096 nan 4.420 nan 0.000 0.272 53 P C -1.516 175.902 177.300 0.196 0.000 1.240 53 P CA -0.366 62.805 63.100 0.120 0.000 0.791 53 P CB 1.116 32.702 31.700 -0.190 0.000 0.978 54 K N 1.504 122.006 120.400 0.170 0.000 2.376 54 K HA 0.457 4.777 4.320 -0.000 0.000 0.257 54 K C -1.845 174.782 176.600 0.046 0.000 0.939 54 K CA -0.677 55.653 56.287 0.072 0.000 0.809 54 K CB 0.891 33.486 32.500 0.158 0.000 1.121 54 K HN 0.328 nan 8.250 nan 0.000 0.425 55 F N 2.931 122.738 119.950 -0.239 0.000 2.507 55 F HA 0.338 4.865 4.527 -0.000 0.000 0.325 55 F C -0.844 174.867 175.800 -0.148 0.000 1.116 55 F CA -0.470 57.439 58.000 -0.152 0.000 0.930 55 F CB 2.119 41.032 39.000 -0.145 0.000 1.146 55 F HN 0.517 nan 8.300 nan 0.000 0.447 56 Q N 3.882 123.318 119.800 -0.606 0.000 2.333 56 Q HA 0.366 4.705 4.340 -0.000 0.000 0.267 56 Q C -1.923 173.780 176.000 -0.495 0.000 1.012 56 Q CA -0.430 55.134 55.803 -0.398 0.000 0.824 56 Q CB 1.617 30.202 28.738 -0.256 0.000 1.290 56 Q HN 0.586 nan 8.270 nan 0.000 0.449 57 D N 3.285 123.581 120.400 -0.173 0.000 2.358 57 D HA 0.527 5.167 4.640 -0.000 0.000 0.253 57 D C 0.409 176.690 176.300 -0.032 0.000 1.288 57 D CA 0.715 54.719 54.000 0.007 0.000 0.950 57 D CB 0.312 41.367 40.800 0.424 0.000 1.197 57 D HN 0.704 nan 8.370 nan 0.000 0.550 58 G N 4.136 112.870 108.800 -0.111 0.000 2.565 58 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.295 58 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.295 58 G C 0.607 175.467 174.900 -0.066 0.000 1.165 58 G CA 0.436 45.486 45.100 -0.084 0.000 0.977 58 G HN 0.525 nan 8.290 nan 0.000 0.546 59 D N 0.811 121.185 120.400 -0.043 0.000 2.350 59 D HA 0.167 4.807 4.640 -0.000 0.000 0.213 59 D C 1.193 177.465 176.300 -0.047 0.000 1.031 59 D CA 0.169 54.145 54.000 -0.041 0.000 0.861 59 D CB 0.413 41.196 40.800 -0.027 0.000 0.926 59 D HN 0.286 nan 8.370 nan 0.000 0.520 60 L N 1.306 122.498 121.223 -0.051 0.000 2.290 60 L HA 0.170 4.510 4.340 -0.000 0.000 0.284 60 L C -0.136 176.671 176.870 -0.105 0.000 1.078 60 L CA 0.210 55.004 54.840 -0.077 0.000 0.815 60 L CB 1.132 43.129 42.059 -0.104 0.000 1.162 60 L HN -0.251 nan 8.230 nan 0.000 0.435 61 T N 5.212 119.694 114.554 -0.120 0.000 2.756 61 T HA 0.509 4.859 4.350 -0.000 0.000 0.290 61 T C -0.415 174.122 174.700 -0.271 0.000 0.985 61 T CA -0.451 61.532 62.100 -0.194 0.000 0.955 61 T CB 1.066 69.835 68.868 -0.166 0.000 0.930 61 T HN 0.107 nan 8.240 nan 0.000 0.451 62 L N 3.384 124.420 121.223 -0.312 0.000 2.319 62 L HA 0.699 5.039 4.340 -0.000 0.000 0.267 62 L C -0.905 175.673 176.870 -0.487 0.000 1.011 62 L CA -1.083 53.595 54.840 -0.270 0.000 0.818 62 L CB 1.190 43.198 42.059 -0.084 0.000 1.316 62 L HN 0.590 nan 8.230 nan 0.000 0.432 63 Y N 0.096 120.441 120.300 0.076 0.000 2.581 63 Y HA 0.643 5.193 4.550 -0.000 0.000 0.345 63 Y C -0.722 175.239 175.900 0.102 0.000 1.036 63 Y CA -0.985 57.179 58.100 0.107 0.000 1.042 63 Y CB 1.683 40.223 38.460 0.133 0.000 1.289 63 Y HN 0.473 nan 8.280 nan 0.000 0.471 64 Q N 0.125 120.082 119.800 0.262 0.000 2.375 64 Q HA -0.120 4.220 4.340 -0.000 0.000 0.245 64 Q C 0.844 176.852 176.000 0.013 0.000 1.129 64 Q CA 0.550 56.434 55.803 0.135 0.000 0.513 64 Q CB -0.899 27.921 28.738 0.136 0.000 0.631 64 Q HN 0.999 nan 8.270 nan 0.000 0.320 65 S N 1.719 117.403 115.700 -0.027 0.000 2.365 65 S HA -0.271 4.199 4.470 -0.000 0.000 0.225 65 S C 1.163 175.681 174.600 -0.136 0.000 1.039 65 S CA 1.998 60.129 58.200 -0.115 0.000 1.033 65 S CB -0.183 62.955 63.200 -0.103 0.000 0.887 65 S HN 0.671 nan 8.310 nan 0.000 0.447 66 N N 0.874 119.527 118.700 -0.078 0.000 2.309 66 N HA -0.012 4.728 4.740 -0.000 0.000 0.182 66 N C 1.608 177.032 175.510 -0.144 0.000 1.018 66 N CA 1.432 54.428 53.050 -0.090 0.000 0.876 66 N CB -0.328 38.148 38.487 -0.019 0.000 0.972 66 N HN 0.450 nan 8.380 nan 0.000 0.434 67 T N 0.798 115.297 114.554 -0.092 0.000 2.812 67 T HA 0.022 4.372 4.350 -0.000 0.000 0.264 67 T C 1.866 176.474 174.700 -0.152 0.000 1.042 67 T CA 0.689 62.742 62.100 -0.079 0.000 1.140 67 T CB -0.103 68.767 68.868 0.002 0.000 0.870 67 T HN 0.177 nan 8.240 nan 0.000 0.445 68 I N 0.783 121.220 120.570 -0.222 0.000 2.286 68 I HA -0.122 4.048 4.170 -0.000 0.000 0.248 68 I C 2.211 178.065 176.117 -0.439 0.000 1.115 68 I CA 1.117 62.184 61.300 -0.389 0.000 1.392 68 I CB -0.402 37.228 38.000 -0.616 0.000 1.065 68 I HN 0.194 nan 8.210 nan 0.000 0.418 69 L N 0.138 121.103 121.223 -0.429 0.000 2.056 69 L HA -0.163 4.177 4.340 -0.000 0.000 0.207 69 L C 2.812 179.161 176.870 -0.869 0.000 1.078 69 L CA 1.323 55.853 54.840 -0.516 0.000 0.749 69 L CB -0.544 41.307 42.059 -0.346 0.000 0.901 69 L HN 0.180 nan 8.230 nan 0.000 0.433 70 R N -1.032 118.941 120.500 -0.879 0.000 2.092 70 R HA -0.190 4.150 4.340 -0.000 0.000 0.231 70 R C 2.255 178.374 176.300 -0.301 0.000 1.119 70 R CA 1.385 56.973 56.100 -0.854 0.000 0.970 70 R CB -0.505 29.561 30.300 -0.390 0.000 0.864 70 R HN 0.413 nan 8.270 nan 0.000 0.440 71 H N 0.812 119.718 119.070 -0.274 0.000 2.326 71 H HA -0.067 4.489 4.556 -0.000 0.000 0.301 71 H C 1.766 177.026 175.328 -0.114 0.000 1.081 71 H CA 1.290 57.262 56.048 -0.128 0.000 1.334 71 H CB -0.070 29.631 29.762 -0.103 0.000 1.385 71 H HN -0.042 nan 8.280 nan 0.000 0.504 72 L N 0.270 121.287 121.223 -0.344 0.000 2.083 72 L HA -0.011 4.329 4.340 -0.000 0.000 0.209 72 L C 2.731 179.472 176.870 -0.216 0.000 1.083 72 L CA 1.946 56.576 54.840 -0.348 0.000 0.752 72 L CB -1.372 40.454 42.059 -0.388 0.000 0.899 72 L HN 0.581 nan 8.230 nan 0.000 0.433 73 G N -1.588 107.100 108.800 -0.187 0.000 2.408 73 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 73 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 73 G C 1.900 176.894 174.900 0.156 0.000 1.150 73 G CA 0.675 45.800 45.100 0.041 0.000 0.776 73 G HN 0.280 nan 8.290 nan 0.000 0.542 74 R N 0.252 120.833 120.500 0.136 0.000 2.062 74 R HA -0.076 4.264 4.340 -0.000 0.000 0.231 74 R C 3.006 179.312 176.300 0.010 0.000 1.136 74 R CA 2.154 58.339 56.100 0.141 0.000 0.948 74 R CB -0.508 29.852 30.300 0.101 0.000 0.845 74 R HN 0.447 nan 8.270 nan 0.000 0.430 75 T N -1.409 113.076 114.554 -0.114 0.000 2.857 75 T HA -0.055 4.295 4.350 -0.000 0.000 0.266 75 T C 1.452 176.129 174.700 -0.038 0.000 1.048 75 T CA 0.707 62.744 62.100 -0.105 0.000 1.139 75 T CB -0.004 68.730 68.868 -0.224 0.000 0.874 75 T HN 0.083 nan 8.240 nan 0.000 0.455 76 L N 1.474 122.674 121.223 -0.038 0.000 2.611 76 L HA 0.481 4.821 4.340 -0.000 0.000 0.229 76 L C 1.718 178.601 176.870 0.022 0.000 1.137 76 L CA 0.335 55.173 54.840 -0.003 0.000 0.901 76 L CB -0.781 41.265 42.059 -0.022 0.000 1.098 76 L HN 0.662 nan 8.230 nan 0.000 0.456 77 G N 0.496 109.321 108.800 0.042 0.000 2.314 77 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.292 77 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.292 77 G C 0.455 175.399 174.900 0.074 0.000 1.059 77 G CA 0.413 45.550 45.100 0.060 0.000 0.982 77 G HN 0.367 nan 8.290 nan 0.000 0.505 78 L N -0.963 120.333 121.223 0.121 0.000 3.154 78 L HA 0.372 4.712 4.340 -0.000 0.000 0.266 78 L C 0.603 177.587 176.870 0.190 0.000 1.300 78 L CA -0.525 54.386 54.840 0.117 0.000 1.028 78 L CB 0.319 42.464 42.059 0.144 0.000 1.412 78 L HN 0.223 nan 8.230 nan 0.000 0.564 79 Y N 1.155 121.519 120.300 0.105 0.000 2.713 79 Y HA 0.532 5.082 4.550 0.000 0.000 0.269 79 Y C 0.981 176.902 175.900 0.036 0.000 1.106 79 Y CA -0.515 57.669 58.100 0.139 0.000 1.174 79 Y CB 0.514 39.081 38.460 0.177 0.000 1.186 79 Y HN 0.258 nan 8.280 nan 0.000 0.555 80 G N 1.310 110.203 108.800 0.154 0.000 2.756 80 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.678 80 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.678 80 G C 0.564 175.496 174.900 0.052 0.000 1.349 80 G CA -0.125 45.020 45.100 0.075 0.000 0.847 80 G HN 0.440 nan 8.290 nan 0.000 0.548 81 K N -0.487 119.924 120.400 0.019 0.000 2.354 81 K HA 0.367 4.687 4.320 -0.000 0.000 0.194 81 K C 0.506 177.110 176.600 0.007 0.000 1.038 81 K CA 1.279 57.571 56.287 0.009 0.000 1.052 81 K CB 0.381 32.879 32.500 -0.003 0.000 0.861 81 K HN 0.858 nan 8.250 nan 0.000 0.535 82 D N -1.071 119.334 120.400 0.009 0.000 2.759 82 D HA 0.024 4.664 4.640 -0.000 0.000 0.321 82 D C 0.399 176.699 176.300 -0.000 0.000 1.267 82 D CA -0.814 53.187 54.000 0.000 0.000 0.933 82 D CB 0.679 41.479 40.800 0.000 0.000 1.431 82 D HN -0.137 nan 8.370 nan 0.000 0.504 83 Q N -0.935 118.861 119.800 -0.008 0.000 2.170 83 Q HA -0.192 4.148 4.340 -0.000 0.000 0.203 83 Q C 1.756 177.761 176.000 0.007 0.000 0.976 83 Q CA 1.419 57.216 55.803 -0.009 0.000 0.858 83 Q CB -0.007 28.724 28.738 -0.012 0.000 0.907 83 Q HN 0.571 nan 8.270 nan 0.000 0.433 84 Q N 0.735 120.540 119.800 0.008 0.000 2.123 84 Q HA -0.170 4.170 4.340 -0.000 0.000 0.199 84 Q C 1.515 177.526 176.000 0.019 0.000 0.966 84 Q CA 1.096 56.906 55.803 0.011 0.000 0.845 84 Q CB 0.258 28.999 28.738 0.006 0.000 0.907 84 Q HN 0.400 nan 8.270 nan 0.000 0.439 85 E N -0.008 120.206 120.200 0.023 0.000 2.112 85 E HA -0.113 4.237 4.350 -0.000 0.000 0.190 85 E C 1.952 178.592 176.600 0.066 0.000 0.979 85 E CA 0.651 57.067 56.400 0.027 0.000 0.814 85 E CB -0.065 29.647 29.700 0.019 0.000 0.762 85 E HN 0.429 nan 8.360 nan 0.000 0.460 86 A N 1.860 124.738 122.820 0.095 0.000 1.908 86 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 86 A C 2.421 180.120 177.584 0.191 0.000 1.181 86 A CA 1.842 53.995 52.037 0.192 0.000 0.627 86 A CB -0.598 18.424 19.000 0.036 0.000 0.818 86 A HN 0.289 nan 8.150 nan 0.000 0.445 87 A N -0.870 122.006 122.820 0.093 0.000 1.898 87 A HA 0.030 4.350 4.320 -0.000 0.000 0.216 87 A C 2.124 179.741 177.584 0.054 0.000 1.181 87 A CA 1.649 53.730 52.037 0.073 0.000 0.620 87 A CB -0.531 18.491 19.000 0.037 0.000 0.819 87 A HN 0.608 nan 8.150 nan 0.000 0.442 88 L N -0.224 121.017 121.223 0.030 0.000 2.072 88 L HA -0.061 4.279 4.340 -0.000 0.000 0.205 88 L C 2.391 179.246 176.870 -0.026 0.000 1.079 88 L CA 1.557 56.396 54.840 -0.002 0.000 0.752 88 L CB -0.428 41.623 42.059 -0.012 0.000 0.906 88 L HN 0.149 nan 8.230 nan 0.000 0.436 89 V N -0.061 119.832 119.914 -0.036 0.000 2.287 89 V HA -0.332 3.788 4.120 -0.000 0.000 0.248 89 V C 2.255 178.260 176.094 -0.147 0.000 1.053 89 V CA 2.146 64.336 62.300 -0.182 0.000 1.027 89 V CB -0.758 30.911 31.823 -0.257 0.000 0.646 89 V HN 0.467 nan 8.190 nan 0.000 0.447 90 D N -0.933 119.498 120.400 0.052 0.000 2.178 90 D HA -0.183 4.457 4.640 -0.000 0.000 0.201 90 D C 2.034 178.372 176.300 0.063 0.000 0.980 90 D CA 1.379 55.455 54.000 0.127 0.000 0.842 90 D CB -0.150 40.772 40.800 0.203 0.000 0.948 90 D HN 0.395 nan 8.370 nan 0.000 0.472 91 M N 0.113 119.731 119.600 0.030 0.000 2.099 91 M HA -0.152 4.328 4.480 -0.000 0.000 0.262 91 M C 2.074 178.377 176.300 0.004 0.000 1.067 91 M CA 1.022 56.327 55.300 0.009 0.000 1.124 91 M CB 0.106 32.700 32.600 -0.010 0.000 1.353 91 M HN -0.170 nan 8.290 nan 0.000 0.410 92 V N 0.654 120.563 119.914 -0.008 0.000 2.295 92 V HA -0.312 3.808 4.120 -0.000 0.000 0.246 92 V C 2.181 178.323 176.094 0.079 0.000 1.049 92 V CA 2.184 64.507 62.300 0.039 0.000 1.024 92 V CB -1.100 30.706 31.823 -0.029 0.000 0.648 92 V HN 0.609 nan 8.190 nan 0.000 0.447 93 N N -0.068 118.637 118.700 0.008 0.000 2.223 93 N HA -0.197 4.543 4.740 -0.000 0.000 0.185 93 N C 1.454 177.024 175.510 0.100 0.000 1.016 93 N CA 1.541 54.626 53.050 0.059 0.000 0.863 93 N CB -0.056 38.501 38.487 0.117 0.000 0.983 93 N HN 0.473 nan 8.380 nan 0.000 0.429 94 D N -0.210 120.243 120.400 0.088 0.000 2.178 94 D HA -0.067 4.573 4.640 -0.000 0.000 0.202 94 D C 1.786 178.138 176.300 0.087 0.000 0.974 94 D CA 0.870 54.917 54.000 0.078 0.000 0.841 94 D CB -0.625 40.208 40.800 0.054 0.000 0.953 94 D HN 0.375 nan 8.370 nan 0.000 0.478 95 G N 0.512 109.379 108.800 0.112 0.000 2.402 95 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.216 95 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.216 95 G C 1.847 176.947 174.900 0.333 0.000 1.162 95 G CA 0.600 45.798 45.100 0.162 0.000 0.777 95 G HN 0.221 nan 8.290 nan 0.000 0.539 96 V N 0.991 121.078 119.914 0.288 0.000 2.295 96 V HA -0.171 3.949 4.120 -0.000 0.000 0.246 96 V C 2.680 178.840 176.094 0.109 0.000 1.049 96 V CA 2.333 64.699 62.300 0.109 0.000 1.024 96 V CB -0.374 31.442 31.823 -0.012 0.000 0.648 96 V HN 0.471 nan 8.190 nan 0.000 0.447 97 E N 0.759 121.023 120.200 0.107 0.000 2.058 97 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 97 E C 1.790 178.458 176.600 0.113 0.000 0.997 97 E CA 1.897 58.356 56.400 0.098 0.000 0.801 97 E CB -0.433 29.317 29.700 0.083 0.000 0.746 97 E HN 0.605 nan 8.360 nan 0.000 0.450 98 D N -0.279 120.188 120.400 0.112 0.000 2.104 98 D HA -0.163 4.477 4.640 -0.000 0.000 0.194 98 D C 1.901 178.285 176.300 0.139 0.000 0.994 98 D CA 1.094 55.157 54.000 0.106 0.000 0.830 98 D CB -0.400 40.446 40.800 0.077 0.000 0.959 98 D HN 0.223 nan 8.370 nan 0.000 0.452 99 L N 0.908 122.230 121.223 0.166 0.000 2.109 99 L HA -0.032 4.308 4.340 -0.000 0.000 0.207 99 L C 2.226 179.275 176.870 0.298 0.000 1.086 99 L CA 1.419 56.383 54.840 0.207 0.000 0.760 99 L CB -0.430 41.732 42.059 0.173 0.000 0.910 99 L HN -0.126 nan 8.230 nan 0.000 0.437 100 R N -1.433 119.208 120.500 0.235 0.000 2.120 100 R HA -0.180 4.160 4.340 -0.000 0.000 0.234 100 R C 2.262 178.743 176.300 0.300 0.000 1.123 100 R CA 1.789 58.045 56.100 0.260 0.000 0.975 100 R CB -0.535 29.858 30.300 0.154 0.000 0.866 100 R HN 0.501 nan 8.270 nan 0.000 0.446 101 C N 0.649 120.086 119.300 0.228 0.000 2.446 101 C HA -0.004 4.456 4.460 -0.000 0.000 0.277 101 C C 2.358 177.489 174.990 0.234 0.000 1.275 101 C CA 0.748 59.885 59.018 0.198 0.000 1.727 101 C CB -0.532 27.291 27.740 0.139 0.000 2.010 101 C HN 0.512 nan 8.230 nan 0.000 0.486 102 K N -0.209 120.358 120.400 0.278 0.000 2.025 102 K HA -0.178 4.142 4.320 -0.000 0.000 0.207 102 K C 1.970 178.839 176.600 0.447 0.000 1.049 102 K CA 1.645 58.136 56.287 0.340 0.000 0.933 102 K CB -0.484 32.215 32.500 0.330 0.000 0.714 102 K HN 0.633 nan 8.250 nan 0.000 0.438 103 Y N 2.009 122.537 120.300 0.381 0.000 2.128 103 Y HA -0.247 4.303 4.550 -0.000 0.000 0.284 103 Y C 1.948 177.869 175.900 0.035 0.000 1.154 103 Y CA 1.481 59.659 58.100 0.130 0.000 1.149 103 Y CB -0.236 38.325 38.460 0.169 0.000 0.976 103 Y HN -0.062 nan 8.280 nan 0.000 0.505 104 I N -0.683 120.045 120.570 0.263 0.000 2.208 104 I HA -0.345 3.825 4.170 -0.000 0.000 0.245 104 I C 2.807 179.032 176.117 0.180 0.000 1.097 104 I CA 1.728 63.175 61.300 0.246 0.000 1.363 104 I CB -0.613 37.575 38.000 0.312 0.000 1.051 104 I HN 0.294 nan 8.210 nan 0.000 0.413 105 S N 0.790 116.574 115.700 0.139 0.000 2.382 105 S HA -0.191 4.279 4.470 -0.000 0.000 0.228 105 S C 1.956 176.579 174.600 0.038 0.000 1.027 105 S CA 1.344 59.611 58.200 0.112 0.000 0.991 105 S CB -0.291 62.980 63.200 0.119 0.000 0.823 105 S HN 0.326 nan 8.310 nan 0.000 0.469 106 L N 2.038 123.222 121.223 -0.065 0.000 1.961 106 L HA -0.016 4.324 4.340 -0.000 0.000 0.210 106 L C 2.100 178.859 176.870 -0.184 0.000 1.072 106 L CA 1.826 56.557 54.840 -0.181 0.000 0.749 106 L CB -0.847 40.929 42.059 -0.472 0.000 0.889 106 L HN 0.268 nan 8.230 nan 0.000 0.432 107 I N -0.676 119.689 120.570 -0.343 0.000 2.143 107 I HA -0.364 3.806 4.170 -0.000 0.000 0.245 107 I C 2.378 178.238 176.117 -0.428 0.000 1.068 107 I CA 2.007 63.062 61.300 -0.410 0.000 1.326 107 I CB -1.424 36.138 38.000 -0.731 0.000 1.028 107 I HN 0.385 nan 8.210 nan 0.000 0.412 108 Y N -0.596 119.652 120.300 -0.086 0.000 2.458 108 Y HA 0.069 4.619 4.550 0.000 0.000 0.254 108 Y C 2.437 178.319 175.900 -0.030 0.000 1.120 108 Y CA 0.476 58.542 58.100 -0.057 0.000 1.282 108 Y CB -0.129 38.301 38.460 -0.050 0.000 1.109 108 Y HN 0.007 nan 8.280 nan 0.000 0.526 109 T N -0.202 114.411 114.554 0.097 0.000 3.034 109 T HA 0.069 4.419 4.350 -0.000 0.000 0.248 109 T C 0.120 174.842 174.700 0.037 0.000 1.040 109 T CA 0.610 62.751 62.100 0.068 0.000 1.107 109 T CB -0.163 68.744 68.868 0.065 0.000 0.932 109 T HN 0.564 nan 8.240 nan 0.000 0.474 110 N N -0.386 118.326 118.700 0.020 0.000 3.409 110 N HA 0.061 4.801 4.740 -0.000 0.000 0.169 110 N C 0.065 175.569 175.510 -0.009 0.000 1.443 110 N CA -0.355 52.703 53.050 0.013 0.000 0.933 110 N CB -0.605 37.886 38.487 0.007 0.000 1.669 110 N HN -0.014 nan 8.380 nan 0.000 0.640 111 Y N 1.548 121.772 120.300 -0.126 0.000 2.070 111 Y HA -0.217 4.333 4.550 -0.000 0.000 0.280 111 Y C 1.964 177.797 175.900 -0.112 0.000 1.148 111 Y CA 2.123 60.122 58.100 -0.168 0.000 1.125 111 Y CB 0.111 38.451 38.460 -0.201 0.000 0.975 111 Y HN 0.451 nan 8.280 nan 0.000 0.492 112 E N 0.341 120.583 120.200 0.071 0.000 2.023 112 E HA -0.234 4.116 4.350 -0.000 0.000 0.196 112 E C 2.394 178.959 176.600 -0.060 0.000 1.003 112 E CA 1.724 58.130 56.400 0.009 0.000 0.809 112 E CB -0.861 28.875 29.700 0.061 0.000 0.755 112 E HN 0.562 nan 8.360 nan 0.000 0.449 113 A N 0.115 122.915 122.820 -0.033 0.000 1.883 113 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 113 A C 2.272 179.829 177.584 -0.045 0.000 1.186 113 A CA 1.941 53.960 52.037 -0.029 0.000 0.624 113 A CB -0.969 18.025 19.000 -0.010 0.000 0.822 113 A HN 0.343 nan 8.150 nan 0.000 0.444 114 G N -1.457 107.305 108.800 -0.062 0.000 3.233 114 G HA2 0.139 4.099 3.960 -0.000 0.000 0.234 114 G HA3 0.139 4.099 3.960 -0.000 0.000 0.234 114 G C 1.174 176.033 174.900 -0.069 0.000 1.137 114 G CA 0.637 45.712 45.100 -0.042 0.000 0.763 114 G HN 0.558 nan 8.290 nan 0.000 0.549 115 K N 0.790 121.070 120.400 -0.200 0.000 2.103 115 K HA -0.114 4.206 4.320 -0.000 0.000 0.207 115 K C 1.593 178.145 176.600 -0.080 0.000 1.048 115 K CA 1.613 57.736 56.287 -0.274 0.000 0.930 115 K CB 0.015 32.186 32.500 -0.548 0.000 0.716 115 K HN 0.144 nan 8.250 nan 0.000 0.444 116 D N 0.903 121.272 120.400 -0.052 0.000 2.123 116 D HA -0.136 4.504 4.640 -0.000 0.000 0.200 116 D C 1.460 177.781 176.300 0.036 0.000 0.976 116 D CA 0.995 54.993 54.000 -0.002 0.000 0.831 116 D CB -0.167 40.627 40.800 -0.010 0.000 0.974 116 D HN 0.284 nan 8.370 nan 0.000 0.469 117 D N 0.118 120.540 120.400 0.038 0.000 2.117 117 D HA -0.166 4.474 4.640 -0.000 0.000 0.197 117 D C 1.946 178.289 176.300 0.072 0.000 0.987 117 D CA 0.624 54.651 54.000 0.044 0.000 0.829 117 D CB -0.430 40.392 40.800 0.036 0.000 0.961 117 D HN 0.264 nan 8.370 nan 0.000 0.460 118 Y N 1.647 121.937 120.300 -0.017 0.000 2.181 118 Y HA -0.216 4.334 4.550 -0.000 0.000 0.288 118 Y C 2.213 178.140 175.900 0.045 0.000 1.146 118 Y CA 1.143 59.249 58.100 0.011 0.000 1.164 118 Y CB -0.246 38.202 38.460 -0.020 0.000 0.982 118 Y HN -0.211 nan 8.280 nan 0.000 0.515 119 V N 0.380 120.459 119.914 0.274 0.000 2.667 119 V HA -0.230 3.890 4.120 -0.000 0.000 0.252 119 V C 2.064 178.221 176.094 0.105 0.000 1.065 119 V CA 1.890 64.319 62.300 0.214 0.000 1.083 119 V CB -0.476 31.443 31.823 0.161 0.000 0.692 119 V HN 0.325 nan 8.190 nan 0.000 0.468 120 K N 0.607 121.045 120.400 0.064 0.000 2.103 120 K HA 0.020 4.340 4.320 -0.000 0.000 0.204 120 K C 2.154 178.762 176.600 0.013 0.000 1.052 120 K CA 1.333 57.641 56.287 0.036 0.000 0.945 120 K CB -0.237 32.278 32.500 0.024 0.000 0.722 120 K HN 0.458 nan 8.250 nan 0.000 0.443 121 A N 1.222 124.025 122.820 -0.030 0.000 2.123 121 A HA 0.029 4.349 4.320 -0.000 0.000 0.214 121 A C 1.939 179.470 177.584 -0.088 0.000 1.152 121 A CA 0.281 52.276 52.037 -0.071 0.000 0.728 121 A CB -0.339 18.586 19.000 -0.125 0.000 0.814 121 A HN 0.168 nan 8.150 nan 0.000 0.464 122 L N -0.028 121.149 121.223 -0.077 0.000 1.997 122 L HA -0.178 4.162 4.340 -0.000 0.000 0.216 122 L C -0.514 176.379 176.870 0.038 0.000 1.074 122 L CA 2.169 56.989 54.840 -0.032 0.000 0.763 122 L CB -1.114 41.016 42.059 0.118 0.000 0.890 122 L HN 0.240 nan 8.230 nan 0.000 0.434 123 P HA -0.173 nan 4.420 nan 0.000 0.215 123 P C 1.404 178.820 177.300 0.193 0.000 1.157 123 P CA 1.877 65.170 63.100 0.321 0.000 0.874 123 P CB -0.264 31.590 31.700 0.256 0.000 0.790 124 G N -0.704 108.140 108.800 0.074 0.000 2.443 124 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.219 124 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.219 124 G C 1.547 176.415 174.900 -0.054 0.000 1.131 124 G CA 0.506 45.615 45.100 0.015 0.000 0.775 124 G HN 0.231 nan 8.290 nan 0.000 0.547 125 Q N -0.007 119.748 119.800 -0.075 0.000 2.083 125 Q HA 0.138 4.478 4.340 -0.000 0.000 0.198 125 Q C 2.747 178.694 176.000 -0.089 0.000 0.969 125 Q CA 0.560 56.308 55.803 -0.091 0.000 0.838 125 Q CB -0.311 28.372 28.738 -0.092 0.000 0.900 125 Q HN 0.490 nan 8.270 nan 0.000 0.436 126 L N 0.599 121.720 121.223 -0.170 0.000 2.109 126 L HA -0.111 4.229 4.340 -0.000 0.000 0.207 126 L C 2.555 179.170 176.870 -0.425 0.000 1.086 126 L CA 0.802 55.467 54.840 -0.291 0.000 0.760 126 L CB -0.441 41.179 42.059 -0.731 0.000 0.910 126 L HN 0.193 nan 8.230 nan 0.000 0.437 127 K N 0.692 120.835 120.400 -0.428 0.000 2.052 127 K HA -0.240 4.080 4.320 -0.000 0.000 0.215 127 K C -0.428 176.056 176.600 -0.194 0.000 1.053 127 K CA 2.183 58.352 56.287 -0.197 0.000 0.934 127 K CB -0.933 31.576 32.500 0.015 0.000 0.717 127 K HN 0.145 nan 8.250 nan 0.000 0.450 128 P HA -0.176 nan 4.420 nan 0.000 0.216 128 P C 0.866 177.920 177.300 -0.410 0.000 1.154 128 P CA 1.598 64.460 63.100 -0.396 0.000 0.865 128 P CB -0.084 31.259 31.700 -0.594 0.000 0.789 129 F N -0.529 119.293 119.950 -0.213 0.000 2.186 129 F HA -0.115 4.412 4.527 -0.000 0.000 0.299 129 F C 2.479 178.142 175.800 -0.228 0.000 1.090 129 F CA 1.178 59.037 58.000 -0.236 0.000 1.307 129 F CB -1.279 37.549 39.000 -0.286 0.000 1.019 129 F HN -0.062 nan 8.300 nan 0.000 0.489 130 E N 0.468 120.641 120.200 -0.045 0.000 2.058 130 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 130 E C 2.054 178.644 176.600 -0.017 0.000 0.997 130 E CA 2.203 58.590 56.400 -0.020 0.000 0.801 130 E CB -0.582 29.158 29.700 0.067 0.000 0.746 130 E HN 0.254 nan 8.360 nan 0.000 0.450 131 T N 0.759 115.287 114.554 -0.042 0.000 2.746 131 T HA -0.093 4.257 4.350 -0.000 0.000 0.267 131 T C 1.845 176.512 174.700 -0.055 0.000 1.039 131 T CA 1.227 63.301 62.100 -0.043 0.000 1.142 131 T CB -0.254 68.576 68.868 -0.064 0.000 0.866 131 T HN 0.120 nan 8.240 nan 0.000 0.444 132 L N 0.125 121.301 121.223 -0.079 0.000 2.083 132 L HA -0.052 4.288 4.340 -0.000 0.000 0.209 132 L C 2.393 179.228 176.870 -0.058 0.000 1.083 132 L CA 0.658 55.455 54.840 -0.071 0.000 0.752 132 L CB -0.395 41.616 42.059 -0.080 0.000 0.899 132 L HN 0.214 nan 8.230 nan 0.000 0.433 133 L N -0.194 120.986 121.223 -0.071 0.000 2.056 133 L HA -0.190 4.150 4.340 -0.000 0.000 0.207 133 L C 2.876 179.726 176.870 -0.033 0.000 1.078 133 L CA 2.120 56.915 54.840 -0.076 0.000 0.749 133 L CB -0.696 41.293 42.059 -0.118 0.000 0.901 133 L HN 0.370 nan 8.230 nan 0.000 0.433 134 S N -1.533 114.153 115.700 -0.023 0.000 2.442 134 S HA -0.221 4.249 4.470 -0.000 0.000 0.236 134 S C 1.659 176.253 174.600 -0.009 0.000 1.007 134 S CA 0.971 59.166 58.200 -0.009 0.000 0.965 134 S CB -0.516 62.683 63.200 -0.002 0.000 0.773 134 S HN 0.659 nan 8.310 nan 0.000 0.504 135 Q N 1.017 120.808 119.800 -0.016 0.000 2.451 135 Q HA 0.205 4.545 4.340 -0.000 0.000 0.206 135 Q C 0.361 176.359 176.000 -0.005 0.000 0.947 135 Q CA 0.172 55.968 55.803 -0.012 0.000 0.937 135 Q CB -0.143 28.583 28.738 -0.020 0.000 1.025 135 Q HN 0.680 nan 8.270 nan 0.000 0.511 136 N N 1.078 119.777 118.700 -0.000 0.000 2.511 136 N HA 0.046 4.786 4.740 -0.000 0.000 0.249 136 N C -0.822 174.699 175.510 0.019 0.000 0.971 136 N CA -0.034 53.025 53.050 0.014 0.000 0.938 136 N CB 0.472 38.974 38.487 0.026 0.000 1.131 136 N HN 0.039 nan 8.380 nan 0.000 0.505 137 Q N 2.131 121.942 119.800 0.018 0.000 2.408 137 Q HA -0.220 4.120 4.340 -0.000 0.000 0.290 137 Q C 0.673 176.678 176.000 0.009 0.000 1.221 137 Q CA 0.792 56.605 55.803 0.017 0.000 0.895 137 Q CB -1.465 27.290 28.738 0.028 0.000 1.241 137 Q HN 1.050 nan 8.270 nan 0.000 0.494 138 G N -1.665 107.138 108.800 0.005 0.000 2.225 138 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.267 138 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.267 138 G C 0.731 175.631 174.900 0.001 0.000 1.024 138 G CA 0.672 45.773 45.100 0.002 0.000 0.784 138 G HN 1.546 nan 8.290 nan 0.000 0.507 139 G N -1.061 107.740 108.800 0.001 0.000 2.168 139 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.257 139 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.257 139 G C 1.106 176.004 174.900 -0.003 0.000 0.997 139 G CA 1.599 46.700 45.100 0.002 0.000 0.708 139 G HN 0.905 nan 8.290 nan 0.000 0.520 140 K N -0.294 120.096 120.400 -0.017 0.000 2.211 140 K HA 0.070 4.390 4.320 -0.000 0.000 0.201 140 K C 2.438 178.974 176.600 -0.107 0.000 1.052 140 K CA 1.354 57.613 56.287 -0.047 0.000 0.973 140 K CB -0.016 32.465 32.500 -0.032 0.000 0.766 140 K HN 0.609 nan 8.250 nan 0.000 0.466 141 T N -0.547 113.962 114.554 -0.075 0.000 4.252 141 T HA 0.171 4.521 4.350 -0.000 0.000 0.227 141 T C 0.749 175.263 174.700 -0.309 0.000 0.805 141 T CA -0.053 61.962 62.100 -0.142 0.000 1.994 141 T CB -0.314 68.632 68.868 0.131 0.000 2.236 141 T HN -0.132 nan 8.240 nan 0.000 0.337 142 F N -1.084 118.898 119.950 0.053 0.000 2.629 142 F HA 0.582 5.109 4.527 0.000 0.000 0.386 142 F C 1.489 177.340 175.800 0.085 0.000 1.135 142 F CA -1.198 56.867 58.000 0.110 0.000 1.116 142 F CB 0.391 39.407 39.000 0.028 0.000 1.426 142 F HN 0.179 nan 8.300 nan 0.000 0.501 143 I N 0.339 121.088 120.570 0.299 0.000 2.252 143 I HA -0.017 4.153 4.170 -0.000 0.000 0.245 143 I C 0.093 176.229 176.117 0.032 0.000 1.102 143 I CA 1.340 62.660 61.300 0.033 0.000 1.385 143 I CB 0.075 38.036 38.000 -0.065 0.000 1.064 143 I HN 0.074 nan 8.210 nan 0.000 0.414 144 V N 1.024 120.970 119.914 0.052 0.000 2.588 144 V HA 0.698 4.818 4.120 -0.000 0.000 0.304 144 V C 0.681 176.792 176.094 0.029 0.000 1.042 144 V CA -0.382 61.924 62.300 0.010 0.000 0.877 144 V CB 0.481 32.275 31.823 -0.047 0.000 0.996 144 V HN 0.624 nan 8.190 nan 0.000 0.425 145 G N 5.053 113.872 108.800 0.032 0.000 2.611 145 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.301 145 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.301 145 G C 0.274 175.228 174.900 0.091 0.000 1.233 145 G CA 1.147 46.267 45.100 0.034 0.000 0.993 145 G HN 1.118 nan 8.290 nan 0.000 0.553 146 D N -0.303 120.128 120.400 0.050 0.000 2.498 146 D HA 0.237 4.877 4.640 -0.000 0.000 0.223 146 D C 1.117 177.372 176.300 -0.075 0.000 1.125 146 D CA 1.065 55.142 54.000 0.127 0.000 0.835 146 D CB 0.021 40.870 40.800 0.082 0.000 1.086 146 D HN 0.967 nan 8.370 nan 0.000 0.510 147 Q N -0.010 119.558 119.800 -0.387 0.000 2.378 147 Q HA 0.431 4.771 4.340 -0.000 0.000 0.276 147 Q C -0.649 174.699 176.000 -1.087 0.000 1.083 147 Q CA -1.192 54.127 55.803 -0.807 0.000 0.856 147 Q CB 2.018 30.539 28.738 -0.362 0.000 1.383 147 Q HN 0.167 nan 8.270 nan 0.000 0.458 148 I N 2.114 122.029 120.570 -1.093 0.000 2.529 148 I HA 0.162 4.332 4.170 -0.000 0.000 0.284 148 I C -0.433 175.494 176.117 -0.318 0.000 1.082 148 I CA 0.038 60.937 61.300 -0.669 0.000 1.406 148 I CB 0.932 38.670 38.000 -0.436 0.000 1.405 148 I HN 0.899 nan 8.210 nan 0.000 0.548 149 S N 5.417 120.946 115.700 -0.286 0.000 2.689 149 S HA 0.364 4.834 4.470 -0.000 0.000 0.306 149 S C 0.614 175.105 174.600 -0.181 0.000 1.104 149 S CA -0.742 57.316 58.200 -0.237 0.000 0.973 149 S CB 1.257 64.232 63.200 -0.375 0.000 1.121 149 S HN 0.654 nan 8.310 nan 0.000 0.523 150 F N -0.338 119.578 119.950 -0.057 0.000 2.365 150 F HA 0.253 4.780 4.527 -0.000 0.000 0.300 150 F C 2.108 177.906 175.800 -0.004 0.000 1.090 150 F CA 0.474 58.499 58.000 0.041 0.000 1.408 150 F CB -0.888 38.034 39.000 -0.130 0.000 1.060 150 F HN 0.614 nan 8.300 nan 0.000 0.534 151 A N 1.161 123.545 122.820 -0.726 0.000 1.968 151 A HA 0.159 4.479 4.320 -0.000 0.000 0.217 151 A C 2.455 179.921 177.584 -0.196 0.000 1.169 151 A CA 1.215 52.986 52.037 -0.443 0.000 0.638 151 A CB -1.287 17.355 19.000 -0.595 0.000 0.812 151 A HN 0.506 nan 8.150 nan 0.000 0.446 152 A N -1.051 121.631 122.820 -0.229 0.000 1.940 152 A HA -0.094 4.226 4.320 -0.000 0.000 0.219 152 A C 2.037 179.514 177.584 -0.179 0.000 1.176 152 A CA 1.624 53.578 52.037 -0.139 0.000 0.631 152 A CB -0.754 18.098 19.000 -0.247 0.000 0.814 152 A HN 0.583 nan 8.150 nan 0.000 0.446 153 Y N -0.343 119.949 120.300 -0.013 0.000 2.263 153 Y HA -0.108 4.442 4.550 -0.000 0.000 0.292 153 Y C 2.356 178.245 175.900 -0.018 0.000 1.130 153 Y CA 1.136 59.222 58.100 -0.024 0.000 1.179 153 Y CB -0.660 37.769 38.460 -0.051 0.000 0.998 153 Y HN 0.467 nan 8.280 nan 0.000 0.532 154 N N 0.027 118.799 118.700 0.120 0.000 2.142 154 N HA -0.182 4.558 4.740 -0.000 0.000 0.186 154 N C 1.871 177.372 175.510 -0.015 0.000 1.023 154 N CA 0.799 53.882 53.050 0.055 0.000 0.852 154 N CB -0.147 38.377 38.487 0.061 0.000 0.998 154 N HN 0.216 nan 8.380 nan 0.000 0.424 155 L N 1.095 122.284 121.223 -0.056 0.000 2.093 155 L HA -0.051 4.289 4.340 -0.000 0.000 0.208 155 L C 2.064 178.898 176.870 -0.060 0.000 1.085 155 L CA 1.138 55.883 54.840 -0.159 0.000 0.755 155 L CB -0.769 41.166 42.059 -0.207 0.000 0.904 155 L HN 0.232 nan 8.230 nan 0.000 0.435 156 L N -0.101 121.154 121.223 0.054 0.000 2.012 156 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 156 L C 2.132 179.026 176.870 0.041 0.000 1.073 156 L CA 2.382 57.258 54.840 0.061 0.000 0.748 156 L CB -1.041 41.023 42.059 0.009 0.000 0.891 156 L HN 0.527 nan 8.230 nan 0.000 0.431 157 D N -1.064 119.365 120.400 0.049 0.000 2.097 157 D HA -0.241 4.399 4.640 -0.000 0.000 0.195 157 D C 2.171 178.480 176.300 0.015 0.000 0.989 157 D CA 1.446 55.481 54.000 0.059 0.000 0.827 157 D CB -0.183 40.659 40.800 0.071 0.000 0.966 157 D HN 0.310 nan 8.370 nan 0.000 0.456 158 L N 0.243 121.448 121.223 -0.030 0.000 2.013 158 L HA -0.141 4.199 4.340 -0.000 0.000 0.212 158 L C 2.199 179.087 176.870 0.029 0.000 1.073 158 L CA 1.617 56.430 54.840 -0.045 0.000 0.753 158 L CB -0.558 41.405 42.059 -0.161 0.000 0.890 158 L HN 0.212 nan 8.230 nan 0.000 0.432 159 L N -1.477 119.717 121.223 -0.048 0.000 2.017 159 L HA -0.250 4.090 4.340 -0.000 0.000 0.208 159 L C 2.554 179.473 176.870 0.082 0.000 1.073 159 L CA 1.341 56.175 54.840 -0.010 0.000 0.745 159 L CB -0.656 41.391 42.059 -0.021 0.000 0.894 159 L HN 0.316 nan 8.230 nan 0.000 0.432 160 L N 0.291 121.555 121.223 0.070 0.000 2.012 160 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 160 L C 2.591 179.507 176.870 0.078 0.000 1.073 160 L CA 1.666 56.557 54.840 0.085 0.000 0.748 160 L CB -0.570 41.552 42.059 0.105 0.000 0.891 160 L HN 0.370 nan 8.230 nan 0.000 0.431 161 I N -3.514 117.074 120.570 0.029 0.000 2.614 161 I HA -0.234 3.936 4.170 -0.000 0.000 0.258 161 I C 2.010 178.090 176.117 -0.063 0.000 1.189 161 I CA 1.426 62.689 61.300 -0.061 0.000 1.462 161 I CB -0.641 37.187 38.000 -0.287 0.000 1.092 161 I HN 0.226 nan 8.210 nan 0.000 0.442 162 H N 1.147 120.216 119.070 -0.001 0.000 2.512 162 H HA 0.099 4.655 4.556 -0.000 0.000 0.279 162 H C 2.048 177.442 175.328 0.109 0.000 0.999 162 H CA 0.834 56.942 56.048 0.100 0.000 1.283 162 H CB 0.139 29.960 29.762 0.099 0.000 1.421 162 H HN 0.363 nan 8.280 nan 0.000 0.554 163 E N 0.142 120.447 120.200 0.176 0.000 2.107 163 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 163 E C 2.079 178.742 176.600 0.105 0.000 0.982 163 E CA 0.819 57.298 56.400 0.133 0.000 0.809 163 E CB 0.118 29.881 29.700 0.105 0.000 0.756 163 E HN 0.295 nan 8.360 nan 0.000 0.459 164 V N 1.282 121.250 119.914 0.090 0.000 2.488 164 V HA -0.181 3.939 4.120 -0.000 0.000 0.246 164 V C 2.339 178.484 176.094 0.084 0.000 1.046 164 V CA 0.864 63.207 62.300 0.073 0.000 1.053 164 V CB -0.307 31.550 31.823 0.057 0.000 0.679 164 V HN 0.139 nan 8.190 nan 0.000 0.458 165 L N 0.659 121.941 121.223 0.099 0.000 2.005 165 L HA 0.181 4.521 4.340 -0.000 0.000 0.207 165 L C 1.273 178.203 176.870 0.101 0.000 1.072 165 L CA 2.134 57.034 54.840 0.100 0.000 0.744 165 L CB -0.315 41.790 42.059 0.077 0.000 0.895 165 L HN 0.236 nan 8.230 nan 0.000 0.433 166 A N -0.448 122.451 122.820 0.133 0.000 2.763 166 A HA 0.599 4.919 4.320 -0.000 0.000 0.325 166 A C -2.548 175.109 177.584 0.121 0.000 1.209 166 A CA -1.257 50.858 52.037 0.129 0.000 0.764 166 A CB -0.148 18.954 19.000 0.169 0.000 1.120 166 A HN 0.081 nan 8.150 nan 0.000 0.463 167 P HA 0.213 nan 4.420 nan 0.000 0.261 167 P C 1.210 178.558 177.300 0.079 0.000 1.173 167 P CA 2.273 65.421 63.100 0.081 0.000 0.760 167 P CB 0.692 32.429 31.700 0.061 0.000 0.783 168 G N 2.512 111.361 108.800 0.082 0.000 2.162 168 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.260 168 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.260 168 G C 1.031 175.988 174.900 0.094 0.000 0.976 168 G CA 0.222 45.367 45.100 0.073 0.000 0.655 168 G HN 0.708 nan 8.290 nan 0.000 0.533 169 C N -1.415 117.965 119.300 0.134 0.000 2.449 169 C HA 0.456 4.916 4.460 -0.000 0.000 0.283 169 C C 2.199 177.338 174.990 0.250 0.000 1.453 169 C CA 0.913 60.040 59.018 0.182 0.000 1.779 169 C CB -0.860 27.012 27.740 0.219 0.000 1.779 169 C HN 0.272 nan 8.230 nan 0.000 0.546 170 L N 1.073 122.420 121.223 0.206 0.000 2.607 170 L HA 0.185 4.525 4.340 -0.000 0.000 0.228 170 L C 1.853 178.817 176.870 0.157 0.000 1.123 170 L CA 1.104 56.100 54.840 0.259 0.000 0.890 170 L CB -0.659 41.510 42.059 0.182 0.000 1.103 170 L HN 0.235 nan 8.230 nan 0.000 0.468 171 D N 0.382 120.821 120.400 0.064 0.000 2.182 171 D HA -0.137 4.503 4.640 -0.000 0.000 0.201 171 D C 1.981 178.220 176.300 -0.101 0.000 0.986 171 D CA 1.405 55.402 54.000 -0.005 0.000 0.847 171 D CB 0.188 40.981 40.800 -0.013 0.000 0.942 171 D HN 0.318 nan 8.370 nan 0.000 0.467 172 A N -0.305 122.358 122.820 -0.263 0.000 2.238 172 A HA 0.056 4.376 4.320 -0.000 0.000 0.208 172 A C 0.105 177.190 177.584 -0.830 0.000 1.177 172 A CA 0.087 51.783 52.037 -0.569 0.000 0.804 172 A CB -0.273 18.261 19.000 -0.777 0.000 0.823 172 A HN 0.046 nan 8.150 nan 0.000 0.482 173 F N -0.203 119.754 119.950 0.012 0.000 2.686 173 F HA 0.319 4.846 4.527 0.000 0.000 0.365 173 F C -1.758 174.049 175.800 0.011 0.000 1.196 173 F CA -2.467 55.539 58.000 0.010 0.000 1.198 173 F CB 1.438 40.446 39.000 0.013 0.000 1.454 173 F HN 0.003 nan 8.300 nan 0.000 0.539 174 P HA -0.162 nan 4.420 nan 0.000 0.218 174 P C 1.687 179.037 177.300 0.084 0.000 1.149 174 P CA 1.010 64.152 63.100 0.070 0.000 0.817 174 P CB 0.820 32.539 31.700 0.030 0.000 0.785 175 L N -0.558 120.723 121.223 0.098 0.000 2.044 175 L HA -0.042 4.298 4.340 -0.000 0.000 0.205 175 L C 2.802 179.723 176.870 0.086 0.000 1.075 175 L CA 1.510 56.394 54.840 0.073 0.000 0.747 175 L CB -1.686 40.404 42.059 0.051 0.000 0.903 175 L HN -0.130 nan 8.230 nan 0.000 0.435 176 L N -1.630 119.650 121.223 0.096 0.000 2.083 176 L HA -0.213 4.127 4.340 -0.000 0.000 0.209 176 L C 2.473 179.429 176.870 0.143 0.000 1.083 176 L CA 1.099 55.983 54.840 0.073 0.000 0.752 176 L CB -0.578 41.496 42.059 0.025 0.000 0.899 176 L HN 0.213 nan 8.230 nan 0.000 0.433 177 S N -0.029 115.751 115.700 0.133 0.000 2.368 177 S HA -0.159 4.311 4.470 -0.000 0.000 0.225 177 S C 2.179 176.829 174.600 0.083 0.000 1.030 177 S CA 1.239 59.502 58.200 0.105 0.000 0.999 177 S CB -0.266 62.988 63.200 0.090 0.000 0.844 177 S HN 0.504 nan 8.310 nan 0.000 0.459 178 A N 0.271 123.139 122.820 0.080 0.000 1.969 178 A HA -0.081 4.239 4.320 -0.000 0.000 0.218 178 A C 1.899 179.515 177.584 0.052 0.000 1.169 178 A CA 1.311 53.376 52.037 0.047 0.000 0.635 178 A CB -0.810 18.212 19.000 0.037 0.000 0.810 178 A HN 0.565 nan 8.150 nan 0.000 0.445 179 Y N 0.790 121.060 120.300 -0.050 0.000 2.089 179 Y HA -0.219 4.331 4.550 -0.000 0.000 0.282 179 Y C 2.413 178.271 175.900 -0.071 0.000 1.139 179 Y CA 2.109 60.161 58.100 -0.079 0.000 1.123 179 Y CB -0.604 37.814 38.460 -0.071 0.000 0.980 179 Y HN 0.063 nan 8.280 nan 0.000 0.493 180 V N 0.330 120.273 119.914 0.048 0.000 2.250 180 V HA -0.374 3.746 4.120 -0.000 0.000 0.250 180 V C 2.619 178.661 176.094 -0.088 0.000 1.060 180 V CA 2.165 64.442 62.300 -0.040 0.000 1.030 180 V CB -1.737 30.114 31.823 0.045 0.000 0.643 180 V HN 0.663 nan 8.190 nan 0.000 0.445 181 G N -0.891 107.882 108.800 -0.045 0.000 2.440 181 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.218 181 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.218 181 G C 1.718 176.564 174.900 -0.089 0.000 1.154 181 G CA 1.020 46.091 45.100 -0.049 0.000 0.767 181 G HN 0.438 nan 8.290 nan 0.000 0.552 182 R N -0.587 119.833 120.500 -0.132 0.000 2.070 182 R HA -0.032 4.308 4.340 -0.000 0.000 0.232 182 R C 2.561 178.742 176.300 -0.198 0.000 1.138 182 R CA 1.301 57.297 56.100 -0.174 0.000 0.936 182 R CB -0.373 29.788 30.300 -0.233 0.000 0.839 182 R HN 0.305 nan 8.270 nan 0.000 0.429 183 L N 0.426 121.473 121.223 -0.292 0.000 2.046 183 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 183 L C 2.427 179.225 176.870 -0.120 0.000 1.077 183 L CA 1.635 56.326 54.840 -0.247 0.000 0.747 183 L CB -0.651 41.165 42.059 -0.404 0.000 0.896 183 L HN 0.109 nan 8.230 nan 0.000 0.432 184 S N -0.462 115.173 115.700 -0.108 0.000 2.419 184 S HA -0.166 4.304 4.470 -0.000 0.000 0.235 184 S C 2.089 176.669 174.600 -0.034 0.000 1.019 184 S CA 1.015 59.183 58.200 -0.053 0.000 0.982 184 S CB -0.419 62.755 63.200 -0.044 0.000 0.789 184 S HN 0.496 nan 8.310 nan 0.000 0.490 185 A N 1.314 124.107 122.820 -0.046 0.000 2.119 185 A HA 0.070 4.390 4.320 -0.000 0.000 0.217 185 A C 1.046 178.623 177.584 -0.012 0.000 1.153 185 A CA 0.216 52.235 52.037 -0.029 0.000 0.692 185 A CB -0.203 18.773 19.000 -0.039 0.000 0.799 185 A HN 0.381 nan 8.150 nan 0.000 0.458 186 R N 0.414 120.909 120.500 -0.009 0.000 2.502 186 R HA 0.105 4.445 4.340 -0.000 0.000 0.292 186 R C -1.769 174.550 176.300 0.032 0.000 0.998 186 R CA -0.986 55.126 56.100 0.020 0.000 1.056 186 R CB 0.008 30.334 30.300 0.043 0.000 0.939 186 R HN 0.187 nan 8.270 nan 0.000 0.411 187 P HA -0.301 nan 4.420 nan 0.000 0.216 187 P C 0.419 177.750 177.300 0.052 0.000 1.167 187 P CA 1.665 64.787 63.100 0.036 0.000 0.933 187 P CB 0.189 31.909 31.700 0.034 0.000 0.793 188 K N -0.965 119.471 120.400 0.060 0.000 2.103 188 K HA -0.118 4.202 4.320 -0.000 0.000 0.207 188 K C 2.213 178.876 176.600 0.105 0.000 1.048 188 K CA 1.025 57.358 56.287 0.076 0.000 0.930 188 K CB -0.759 31.780 32.500 0.066 0.000 0.716 188 K HN 0.145 nan 8.250 nan 0.000 0.444 189 L N 1.409 122.690 121.223 0.098 0.000 2.044 189 L HA -0.180 4.160 4.340 -0.000 0.000 0.205 189 L C 2.605 179.539 176.870 0.106 0.000 1.075 189 L CA 1.392 56.305 54.840 0.123 0.000 0.747 189 L CB -0.218 41.904 42.059 0.105 0.000 0.903 189 L HN 0.152 nan 8.230 nan 0.000 0.435 190 K N -0.003 120.430 120.400 0.055 0.000 2.103 190 K HA -0.220 4.100 4.320 -0.000 0.000 0.207 190 K C 1.863 178.477 176.600 0.023 0.000 1.048 190 K CA 1.511 57.809 56.287 0.020 0.000 0.930 190 K CB -0.098 32.410 32.500 0.014 0.000 0.716 190 K HN 0.397 nan 8.250 nan 0.000 0.444 191 A N 0.466 123.321 122.820 0.059 0.000 1.969 191 A HA -0.104 4.216 4.320 -0.000 0.000 0.218 191 A C 1.914 179.553 177.584 0.093 0.000 1.169 191 A CA 1.019 53.095 52.037 0.065 0.000 0.635 191 A CB -0.638 18.408 19.000 0.076 0.000 0.810 191 A HN 0.527 nan 8.150 nan 0.000 0.445 192 F N 0.723 120.664 119.950 -0.016 0.000 2.098 192 F HA -0.035 4.492 4.527 0.000 0.000 0.294 192 F C 1.809 177.549 175.800 -0.100 0.000 1.107 192 F CA 1.432 59.425 58.000 -0.013 0.000 1.234 192 F CB -0.466 38.542 39.000 0.013 0.000 1.002 192 F HN 0.108 nan 8.300 nan 0.000 0.472 193 L N 0.181 121.174 121.223 -0.383 0.000 2.187 193 L HA -0.192 4.148 4.340 -0.000 0.000 0.213 193 L C 2.374 179.064 176.870 -0.299 0.000 1.100 193 L CA 1.128 55.553 54.840 -0.692 0.000 0.765 193 L CB -1.078 40.743 42.059 -0.397 0.000 0.904 193 L HN 0.319 nan 8.230 nan 0.000 0.437 194 A N -0.781 121.949 122.820 -0.149 0.000 2.275 194 A HA 0.099 4.419 4.320 -0.000 0.000 0.212 194 A C 1.204 178.769 177.584 -0.032 0.000 1.201 194 A CA 0.259 52.268 52.037 -0.046 0.000 0.843 194 A CB -0.161 18.828 19.000 -0.020 0.000 0.873 194 A HN 0.396 nan 8.150 nan 0.000 0.492 195 S N -0.791 114.862 115.700 -0.079 0.000 2.632 195 S HA 0.445 4.915 4.470 -0.000 0.000 0.271 195 S C -1.933 172.657 174.600 -0.016 0.000 1.260 195 S CA -1.103 57.074 58.200 -0.038 0.000 1.010 195 S CB 1.244 64.430 63.200 -0.024 0.000 0.965 195 S HN -0.004 nan 8.310 nan 0.000 0.534 196 P HA -0.116 nan 4.420 nan 0.000 0.216 196 P C 1.442 178.751 177.300 0.015 0.000 1.150 196 P CA 1.150 64.254 63.100 0.007 0.000 0.837 196 P CB 0.031 31.736 31.700 0.008 0.000 0.786 197 E N -1.659 118.561 120.200 0.033 0.000 2.114 197 E HA -0.270 4.080 4.350 -0.000 0.000 0.199 197 E C 1.825 178.480 176.600 0.092 0.000 1.008 197 E CA 1.353 57.804 56.400 0.084 0.000 0.810 197 E CB -0.367 29.425 29.700 0.154 0.000 0.739 197 E HN 0.277 nan 8.360 nan 0.000 0.456 198 Y N -0.301 119.888 120.300 -0.185 0.000 2.266 198 Y HA -0.042 4.508 4.550 -0.000 0.000 0.294 198 Y C 2.050 177.873 175.900 -0.128 0.000 1.127 198 Y CA 0.920 58.874 58.100 -0.244 0.000 1.140 198 Y CB -0.120 37.928 38.460 -0.688 0.000 1.071 198 Y HN -0.139 nan 8.280 nan 0.000 0.525 199 V N 1.501 121.407 119.914 -0.013 0.000 2.332 199 V HA -0.322 3.798 4.120 -0.000 0.000 0.248 199 V C 1.364 177.392 176.094 -0.110 0.000 1.055 199 V CA 2.157 64.415 62.300 -0.070 0.000 1.038 199 V CB -0.746 31.089 31.823 0.019 0.000 0.651 199 V HN 0.485 nan 8.190 nan 0.000 0.450 200 N N 0.163 118.823 118.700 -0.067 0.000 2.515 200 N HA 0.088 4.828 4.740 -0.000 0.000 0.191 200 N C 0.028 175.501 175.510 -0.062 0.000 1.182 200 N CA 0.228 53.248 53.050 -0.051 0.000 0.879 200 N CB 0.134 38.609 38.487 -0.020 0.000 0.984 200 N HN 0.323 nan 8.380 nan 0.000 0.453 201 L N 2.543 123.698 121.223 -0.113 0.000 2.295 201 L HA 0.398 4.738 4.340 -0.000 0.000 0.285 201 L C -2.130 174.667 176.870 -0.122 0.000 1.035 201 L CA -2.139 52.645 54.840 -0.093 0.000 0.806 201 L CB 1.373 43.390 42.059 -0.070 0.000 1.214 201 L HN -0.082 nan 8.230 nan 0.000 0.426 202 P HA 0.160 nan 4.420 nan 0.000 0.276 202 P C 1.076 178.348 177.300 -0.047 0.000 1.230 202 P CA -0.169 62.891 63.100 -0.067 0.000 0.776 202 P CB 1.128 32.796 31.700 -0.052 0.000 0.888 203 I N 2.067 122.607 120.570 -0.050 0.000 2.091 203 I HA -0.290 3.880 4.170 -0.000 0.000 0.239 203 I C 1.040 177.196 176.117 0.065 0.000 1.061 203 I CA 1.846 63.147 61.300 0.002 0.000 1.317 203 I CB -0.519 37.491 38.000 0.017 0.000 1.031 203 I HN 0.472 nan 8.210 nan 0.000 0.401 204 N N -0.669 118.050 118.700 0.031 0.000 2.741 204 N HA 0.390 5.130 4.740 -0.000 0.000 0.310 204 N C 0.657 176.171 175.510 0.006 0.000 1.295 204 N CA -0.026 53.060 53.050 0.060 0.000 0.893 204 N CB 0.811 39.260 38.487 -0.063 0.000 1.247 204 N HN 0.036 nan 8.380 nan 0.000 0.596 205 G N -0.772 108.061 108.800 0.056 0.000 2.921 205 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.213 205 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.213 205 G C 0.457 175.325 174.900 -0.053 0.000 1.143 205 G CA -0.063 45.020 45.100 -0.027 0.000 0.764 205 G HN 0.643 nan 8.290 nan 0.000 0.542 206 N N 0.441 119.083 118.700 -0.098 0.000 2.313 206 N HA 0.186 4.926 4.740 -0.000 0.000 0.207 206 N C 1.388 176.774 175.510 -0.205 0.000 1.141 206 N CA 0.126 53.088 53.050 -0.146 0.000 0.830 206 N CB -0.145 38.219 38.487 -0.205 0.000 1.008 206 N HN 0.297 nan 8.380 nan 0.000 0.481 207 G N -0.036 108.650 108.800 -0.189 0.000 2.153 207 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.252 207 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.252 207 G C -0.401 174.330 174.900 -0.282 0.000 0.994 207 G CA 0.430 45.415 45.100 -0.192 0.000 0.698 207 G HN 0.527 nan 8.290 nan 0.000 0.521 208 K N -0.057 120.114 120.400 -0.381 0.000 2.259 208 K HA 0.676 4.996 4.320 -0.000 0.000 0.252 208 K C 0.271 176.621 176.600 -0.417 0.000 0.936 208 K CA -0.623 55.314 56.287 -0.583 0.000 0.810 208 K CB 1.677 33.637 32.500 -0.900 0.000 1.143 208 K HN 0.593 nan 8.250 nan 0.000 0.427 209 Q N 0.000 119.599 119.800 -0.335 0.000 2.315 209 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 209 Q CA 0.000 55.758 55.803 -0.076 0.000 1.022 209 Q CB 0.000 28.709 28.738 -0.048 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481