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 1lbk_1_A 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 ADYNLLDLLL IHEVLAPGCL DAFPLLSAYV GRLSARPKLK AFLASPEYVN DATA SEQUENCE LPMDEKSL 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 0.000 177.109 177.300 -0.318 0.000 1.155 1 P CA 0.000 62.679 63.100 -0.701 0.000 0.800 1 P CB 0.000 31.181 31.700 -0.865 0.000 0.726 2 P HA 0.217 nan 4.420 nan 0.000 0.269 2 P C -1.118 176.013 177.300 -0.282 0.000 1.215 2 P CA 0.224 63.163 63.100 -0.269 0.000 0.780 2 P CB 0.399 32.023 31.700 -0.126 0.000 0.898 3 Y N -0.272 119.997 120.300 -0.052 0.000 2.342 3 Y HA 0.444 4.996 4.550 0.002 0.000 0.334 3 Y C 0.871 176.676 175.900 -0.158 0.000 1.067 3 Y CA -0.297 57.688 58.100 -0.191 0.000 1.128 3 Y CB 1.606 40.074 38.460 0.013 0.000 1.200 3 Y HN 0.217 nan 8.280 nan 0.000 0.464 4 T N 2.794 117.205 114.554 -0.239 0.000 2.928 4 T HA 0.450 4.801 4.350 0.002 0.000 0.296 4 T C -1.100 173.523 174.700 -0.128 0.000 1.000 4 T CA -0.664 61.383 62.100 -0.088 0.000 0.989 4 T CB 1.143 69.953 68.868 -0.097 0.000 1.005 4 T HN 0.278 nan 8.240 nan 0.000 0.442 5 V N 4.014 124.013 119.914 0.143 0.000 2.350 5 V HA 0.409 4.531 4.120 0.002 0.000 0.276 5 V C -0.089 176.096 176.094 0.151 0.000 1.028 5 V CA -0.665 61.756 62.300 0.203 0.000 0.860 5 V CB 1.462 33.446 31.823 0.268 0.000 0.990 5 V HN 0.718 nan 8.190 nan 0.000 0.453 6 V N 6.631 126.608 119.914 0.105 0.000 2.328 6 V HA 0.558 4.680 4.120 0.002 0.000 0.278 6 V C -0.690 175.468 176.094 0.107 0.000 1.021 6 V CA -0.413 61.934 62.300 0.079 0.000 0.838 6 V CB 0.805 32.654 31.823 0.044 0.000 0.999 6 V HN 0.779 nan 8.190 nan 0.000 0.447 7 Y N 4.453 124.673 120.300 -0.133 0.000 2.689 7 Y HA 0.620 5.172 4.550 0.002 0.000 0.333 7 Y C -0.762 174.973 175.900 -0.275 0.000 1.208 7 Y CA -1.920 56.018 58.100 -0.270 0.000 1.055 7 Y CB 1.434 39.845 38.460 -0.081 0.000 1.304 7 Y HN 0.465 nan 8.280 nan 0.000 0.455 8 F N 3.971 123.525 119.950 -0.660 0.000 2.440 8 F HA 0.319 4.848 4.527 0.003 0.000 0.323 8 F C -1.646 173.959 175.800 -0.325 0.000 1.192 8 F CA -1.824 55.864 58.000 -0.521 0.000 1.252 8 F CB 0.008 38.592 39.000 -0.694 0.000 1.214 8 F HN 0.192 nan 8.300 nan 0.000 0.578 9 P HA 0.143 nan 4.420 nan 0.000 0.230 9 P C -0.997 176.322 177.300 0.031 0.000 1.791 9 P CA 0.308 63.436 63.100 0.046 0.000 1.020 9 P CB -0.145 31.580 31.700 0.042 0.000 1.977 10 V N -1.002 118.946 119.914 0.057 0.000 3.232 10 V HA 0.456 4.577 4.120 0.002 0.000 0.303 10 V C 1.254 177.487 176.094 0.232 0.000 1.311 10 V CA -1.185 61.163 62.300 0.081 0.000 1.061 10 V CB 2.227 34.067 31.823 0.029 0.000 1.085 10 V HN -0.031 nan 8.190 nan 0.000 0.447 11 R N 1.245 121.846 120.500 0.167 0.000 2.055 11 R HA 0.296 4.638 4.340 0.002 0.000 0.228 11 R C 1.745 178.225 176.300 0.300 0.000 1.143 11 R CA 1.408 57.628 56.100 0.201 0.000 0.945 11 R CB -0.848 29.492 30.300 0.067 0.000 0.841 11 R HN 1.459 nan 8.270 nan 0.000 0.429 12 G N 1.261 110.218 108.800 0.262 0.000 2.660 12 G HA2 -0.416 3.545 3.960 0.002 0.000 0.338 12 G HA3 -0.416 3.545 3.960 0.002 0.000 0.338 12 G C 0.514 175.533 174.900 0.198 0.000 1.336 12 G CA 0.958 46.239 45.100 0.301 0.000 0.990 12 G HN 0.410 nan 8.290 nan 0.000 0.537 13 R N -0.740 119.859 120.500 0.165 0.000 2.319 13 R HA 0.232 4.573 4.340 0.002 0.000 0.204 13 R C 1.696 177.867 176.300 -0.214 0.000 0.954 13 R CA 0.614 56.701 56.100 -0.021 0.000 1.066 13 R CB -0.372 29.927 30.300 -0.001 0.000 0.991 13 R HN 0.384 nan 8.270 nan 0.000 0.486 14 C N -1.078 118.053 119.300 -0.281 0.000 3.070 14 C HA 0.302 4.763 4.460 0.002 0.000 0.280 14 C C 2.378 177.317 174.990 -0.085 0.000 1.264 14 C CA -0.223 58.614 59.018 -0.302 0.000 1.690 14 C CB 0.132 27.598 27.740 -0.457 0.000 2.049 14 C HN 0.551 nan 8.230 nan 0.000 0.636 15 A N 1.376 124.223 122.820 0.044 0.000 1.883 15 A HA -0.032 4.290 4.320 0.002 0.000 0.217 15 A C 2.359 179.994 177.584 0.085 0.000 1.186 15 A CA 2.257 54.397 52.037 0.171 0.000 0.624 15 A CB -0.896 18.244 19.000 0.233 0.000 0.822 15 A HN 0.551 nan 8.150 nan 0.000 0.444 16 A N 0.196 123.023 122.820 0.012 0.000 1.877 16 A HA -0.011 4.310 4.320 0.002 0.000 0.216 16 A C 2.134 179.613 177.584 -0.176 0.000 1.186 16 A CA 1.813 53.837 52.037 -0.021 0.000 0.620 16 A CB -0.868 18.136 19.000 0.006 0.000 0.822 16 A HN 1.103 nan 8.150 nan 0.000 0.443 17 L N -1.874 119.192 121.223 -0.262 0.000 2.201 17 L HA 0.009 4.350 4.340 0.002 0.000 0.212 17 L C 2.120 178.627 176.870 -0.604 0.000 1.105 17 L CA 1.966 56.538 54.840 -0.446 0.000 0.775 17 L CB -0.654 41.109 42.059 -0.494 0.000 0.913 17 L HN 0.184 nan 8.230 nan 0.000 0.440 18 R N -0.337 119.869 120.500 -0.491 0.000 2.073 18 R HA 0.081 4.422 4.340 0.002 0.000 0.229 18 R C 2.282 178.093 176.300 -0.815 0.000 1.120 18 R CA 1.754 57.449 56.100 -0.675 0.000 0.967 18 R CB -0.432 29.790 30.300 -0.130 0.000 0.862 18 R HN 0.396 nan 8.270 nan 0.000 0.436 19 M N 0.481 119.789 119.600 -0.486 0.000 2.117 19 M HA -0.182 4.299 4.480 0.002 0.000 0.262 19 M C 2.332 178.217 176.300 -0.691 0.000 1.065 19 M CA 1.508 56.552 55.300 -0.426 0.000 1.114 19 M CB -0.289 32.282 32.600 -0.048 0.000 1.361 19 M HN 0.224 nan 8.290 nan 0.000 0.408 20 L N 0.561 121.196 121.223 -0.981 0.000 1.994 20 L HA -0.231 4.110 4.340 0.002 0.000 0.208 20 L C 2.239 178.598 176.870 -0.852 0.000 1.071 20 L CA 1.466 55.444 54.840 -1.437 0.000 0.745 20 L CB -0.207 41.190 42.059 -1.104 0.000 0.892 20 L HN 0.263 nan 8.230 nan 0.000 0.431 21 L N -0.282 120.461 121.223 -0.801 0.000 2.017 21 L HA -0.217 4.125 4.340 0.002 0.000 0.208 21 L C 2.847 179.501 176.870 -0.360 0.000 1.073 21 L CA 1.265 55.709 54.840 -0.661 0.000 0.745 21 L CB -0.884 40.501 42.059 -1.124 0.000 0.894 21 L HN 0.379 nan 8.230 nan 0.000 0.432 22 A N -0.071 122.491 122.820 -0.430 0.000 1.858 22 A HA -0.296 4.025 4.320 0.002 0.000 0.216 22 A C 1.994 179.517 177.584 -0.102 0.000 1.190 22 A CA 2.180 54.126 52.037 -0.152 0.000 0.617 22 A CB -0.746 17.967 19.000 -0.477 0.000 0.827 22 A HN 0.434 nan 8.150 nan 0.000 0.443 23 D N -1.083 119.214 120.400 -0.171 0.000 2.218 23 D HA -0.112 4.530 4.640 0.002 0.000 0.204 23 D C 1.664 177.951 176.300 -0.021 0.000 0.976 23 D CA 0.955 54.935 54.000 -0.032 0.000 0.853 23 D CB -0.003 40.852 40.800 0.092 0.000 0.939 23 D HN 0.298 nan 8.370 nan 0.000 0.481 24 Q N -0.539 119.204 119.800 -0.096 0.000 2.322 24 Q HA 0.206 4.547 4.340 0.002 0.000 0.203 24 Q C 1.194 177.193 176.000 -0.002 0.000 0.923 24 Q CA 0.595 56.368 55.803 -0.049 0.000 0.949 24 Q CB 0.426 29.102 28.738 -0.104 0.000 1.039 24 Q HN 0.382 nan 8.270 nan 0.000 0.496 25 G N 1.386 110.197 108.800 0.019 0.000 2.225 25 G HA2 -0.246 3.715 3.960 0.002 0.000 0.267 25 G HA3 -0.246 3.715 3.960 0.002 0.000 0.267 25 G C 0.114 175.071 174.900 0.095 0.000 1.024 25 G CA 0.190 45.325 45.100 0.058 0.000 0.784 25 G HN 0.214 nan 8.290 nan 0.000 0.507 26 Q N -0.120 119.756 119.800 0.127 0.000 2.260 26 Q HA 0.643 4.985 4.340 0.002 0.000 0.238 26 Q C 0.197 176.411 176.000 0.356 0.000 0.948 26 Q CA -0.141 55.799 55.803 0.227 0.000 0.895 26 Q CB 1.592 30.461 28.738 0.218 0.000 1.218 26 Q HN 0.270 nan 8.270 nan 0.000 0.470 27 S N 0.985 116.898 115.700 0.355 0.000 2.549 27 S HA 0.760 5.231 4.470 0.002 0.000 0.297 27 S C -0.914 173.985 174.600 0.498 0.000 1.115 27 S CA -0.761 57.614 58.200 0.291 0.000 1.059 27 S CB 0.848 64.117 63.200 0.115 0.000 1.046 27 S HN 0.590 nan 8.310 nan 0.000 0.506 28 W N 1.328 122.687 121.300 0.097 0.000 3.066 28 W HA 0.748 5.410 4.660 0.002 0.000 0.330 28 W C -1.682 174.874 176.519 0.062 0.000 1.253 28 W CA -0.974 56.439 57.345 0.115 0.000 1.187 28 W CB 0.568 30.114 29.460 0.142 0.000 1.434 28 W HN 0.477 nan 8.180 nan 0.000 0.572 29 K N 1.682 122.195 120.400 0.189 0.000 2.182 29 K HA 0.397 4.718 4.320 0.002 0.000 0.262 29 K C -0.766 175.937 176.600 0.172 0.000 0.957 29 K CA -0.222 56.094 56.287 0.049 0.000 0.842 29 K CB 1.444 33.967 32.500 0.038 0.000 1.099 29 K HN 0.417 nan 8.250 nan 0.000 0.438 30 E N 3.268 123.521 120.200 0.090 0.000 2.109 30 E HA 0.160 4.511 4.350 0.002 0.000 0.278 30 E C -0.783 175.880 176.600 0.106 0.000 0.954 30 E CA -0.494 56.009 56.400 0.171 0.000 0.779 30 E CB 1.463 31.263 29.700 0.166 0.000 1.093 30 E HN 0.490 nan 8.360 nan 0.000 0.401 31 E N 2.525 122.790 120.200 0.109 0.000 2.063 31 E HA 0.216 4.568 4.350 0.002 0.000 0.265 31 E C -0.458 176.186 176.600 0.073 0.000 0.919 31 E CA -0.614 55.828 56.400 0.071 0.000 0.756 31 E CB 1.644 31.376 29.700 0.053 0.000 1.120 31 E HN 0.168 nan 8.360 nan 0.000 0.414 32 V N 3.465 123.419 119.914 0.067 0.000 2.530 32 V HA 0.113 4.235 4.120 0.002 0.000 0.282 32 V C 0.389 176.509 176.094 0.043 0.000 1.048 32 V CA -0.474 61.861 62.300 0.059 0.000 0.997 32 V CB 1.393 33.255 31.823 0.065 0.000 0.987 32 V HN 0.296 nan 8.190 nan 0.000 0.477 33 V N 5.025 124.942 119.914 0.006 0.000 2.347 33 V HA 0.341 4.463 4.120 0.002 0.000 0.280 33 V C 0.588 176.768 176.094 0.143 0.000 1.021 33 V CA -0.498 61.825 62.300 0.038 0.000 0.847 33 V CB 1.704 33.465 31.823 -0.103 0.000 0.990 33 V HN 1.052 nan 8.190 nan 0.000 0.444 34 T N 1.919 116.570 114.554 0.162 0.000 2.868 34 T HA 0.307 4.659 4.350 0.002 0.000 0.292 34 T C 1.309 176.153 174.700 0.241 0.000 1.028 34 T CA -0.478 61.721 62.100 0.166 0.000 1.059 34 T CB 1.553 70.488 68.868 0.111 0.000 0.991 34 T HN 0.170 nan 8.240 nan 0.000 0.531 35 V N 1.343 121.358 119.914 0.168 0.000 2.392 35 V HA -0.172 3.949 4.120 0.002 0.000 0.249 35 V C 2.802 179.019 176.094 0.205 0.000 1.059 35 V CA 2.392 64.789 62.300 0.161 0.000 1.051 35 V CB -1.082 30.764 31.823 0.038 0.000 0.658 35 V HN 1.087 nan 8.190 nan 0.000 0.455 36 E N 0.036 120.321 120.200 0.142 0.000 2.058 36 E HA -0.240 4.111 4.350 0.002 0.000 0.194 36 E C 2.230 178.914 176.600 0.140 0.000 0.997 36 E CA 1.989 58.458 56.400 0.115 0.000 0.801 36 E CB -0.191 29.556 29.700 0.078 0.000 0.746 36 E HN 0.612 nan 8.360 nan 0.000 0.450 37 T N 0.682 115.338 114.554 0.169 0.000 2.746 37 T HA -0.191 4.160 4.350 0.002 0.000 0.267 37 T C 1.212 176.052 174.700 0.233 0.000 1.039 37 T CA 1.207 63.409 62.100 0.170 0.000 1.142 37 T CB -0.469 68.502 68.868 0.173 0.000 0.866 37 T HN 0.434 nan 8.240 nan 0.000 0.444 38 W N 1.834 123.207 121.300 0.121 0.000 2.358 38 W HA -0.141 4.520 4.660 0.001 0.000 0.303 38 W C 1.974 178.551 176.519 0.096 0.000 1.208 38 W CA 1.053 58.492 57.345 0.157 0.000 1.274 38 W CB -0.149 29.501 29.460 0.317 0.000 1.138 38 W HN 0.377 nan 8.180 nan 0.000 0.515 39 Q N -0.090 119.804 119.800 0.156 0.000 2.364 39 Q HA -0.219 4.122 4.340 0.002 0.000 0.207 39 Q C 2.032 178.006 176.000 -0.045 0.000 0.970 39 Q CA 1.059 56.874 55.803 0.020 0.000 0.888 39 Q CB -0.373 28.405 28.738 0.067 0.000 0.951 39 Q HN 0.245 nan 8.270 nan 0.000 0.469 40 E N 0.103 120.289 120.200 -0.023 0.000 2.118 40 E HA -0.194 4.157 4.350 0.002 0.000 0.195 40 E C 1.413 177.955 176.600 -0.096 0.000 0.992 40 E CA 1.547 57.925 56.400 -0.037 0.000 0.804 40 E CB 0.002 29.699 29.700 -0.005 0.000 0.741 40 E HN 0.463 nan 8.360 nan 0.000 0.458 41 G N -0.226 108.463 108.800 -0.186 0.000 2.308 41 G HA2 -0.387 3.575 3.960 0.002 0.000 0.221 41 G HA3 -0.387 3.575 3.960 0.002 0.000 0.221 41 G C 1.346 176.113 174.900 -0.223 0.000 1.032 41 G CA 1.362 46.313 45.100 -0.249 0.000 0.623 41 G HN 0.516 nan 8.290 nan 0.000 0.506 42 S N 0.557 116.176 115.700 -0.135 0.000 2.356 42 S HA 0.021 4.492 4.470 0.002 0.000 0.223 42 S C 2.309 176.853 174.600 -0.094 0.000 1.032 42 S CA 1.994 60.138 58.200 -0.093 0.000 1.005 42 S CB -0.328 62.844 63.200 -0.046 0.000 0.867 42 S HN 1.193 nan 8.310 nan 0.000 0.449 43 L N 2.027 123.201 121.223 -0.083 0.000 2.017 43 L HA 0.037 4.378 4.340 0.002 0.000 0.208 43 L C 2.582 179.398 176.870 -0.091 0.000 1.073 43 L CA 2.146 56.981 54.840 -0.009 0.000 0.745 43 L CB -0.943 41.191 42.059 0.126 0.000 0.894 43 L HN 0.381 nan 8.230 nan 0.000 0.432 44 K N -0.627 119.496 120.400 -0.460 0.000 2.044 44 K HA -0.221 4.100 4.320 0.002 0.000 0.210 44 K C 1.934 178.390 176.600 -0.239 0.000 1.049 44 K CA 1.620 57.520 56.287 -0.645 0.000 0.927 44 K CB -0.318 31.456 32.500 -1.209 0.000 0.713 44 K HN 0.472 nan 8.250 nan 0.000 0.443 45 A N 0.707 123.400 122.820 -0.212 0.000 2.019 45 A HA -0.131 4.191 4.320 0.002 0.000 0.219 45 A C 1.991 179.522 177.584 -0.089 0.000 1.164 45 A CA 2.034 53.994 52.037 -0.128 0.000 0.644 45 A CB -0.497 18.436 19.000 -0.112 0.000 0.805 45 A HN 0.568 nan 8.150 nan 0.000 0.449 46 S N -1.919 113.744 115.700 -0.062 0.000 2.528 46 S HA 0.057 4.528 4.470 0.002 0.000 0.219 46 S C 0.595 175.176 174.600 -0.032 0.000 0.985 46 S CA 0.100 58.285 58.200 -0.025 0.000 0.914 46 S CB -0.995 62.218 63.200 0.021 0.000 0.776 46 S HN 0.419 nan 8.310 nan 0.000 0.526 47 C N 2.569 121.833 119.300 -0.059 0.000 2.514 47 C HA 0.387 4.848 4.460 0.002 0.000 0.392 47 C C 1.872 176.540 174.990 -0.536 0.000 1.294 47 C CA -0.752 58.111 59.018 -0.259 0.000 1.957 47 C CB 0.119 27.876 27.740 0.027 0.000 2.541 47 C HN 0.631 nan 8.230 nan 0.000 0.569 48 L N 3.502 124.050 121.223 -1.125 0.000 1.997 48 L HA -0.182 4.160 4.340 0.002 0.000 0.216 48 L C 1.252 177.713 176.870 -0.682 0.000 1.074 48 L CA 2.349 56.664 54.840 -0.874 0.000 0.763 48 L CB -0.550 40.868 42.059 -1.068 0.000 0.890 48 L HN 0.793 nan 8.230 nan 0.000 0.434 49 Y N -0.342 119.787 120.300 -0.285 0.000 2.658 49 Y HA 0.480 5.031 4.550 0.002 0.000 0.276 49 Y C 1.590 177.478 175.900 -0.021 0.000 1.167 49 Y CA -0.286 57.756 58.100 -0.097 0.000 1.230 49 Y CB -0.190 38.247 38.460 -0.037 0.000 1.144 49 Y HN 0.249 nan 8.280 nan 0.000 0.529 50 G N 0.543 109.377 108.800 0.056 0.000 2.203 50 G HA2 -0.265 3.696 3.960 0.002 0.000 0.263 50 G HA3 -0.265 3.696 3.960 0.002 0.000 0.263 50 G C 0.019 175.150 174.900 0.385 0.000 1.012 50 G CA 0.409 45.596 45.100 0.147 0.000 0.749 50 G HN 0.435 nan 8.290 nan 0.000 0.512 51 Q N -1.646 118.381 119.800 0.378 0.000 2.553 51 Q HA 0.774 5.115 4.340 0.002 0.000 0.293 51 Q C -0.286 175.911 176.000 0.328 0.000 1.038 51 Q CA -1.028 55.025 55.803 0.417 0.000 0.777 51 Q CB 1.817 30.729 28.738 0.290 0.000 1.487 51 Q HN 0.218 nan 8.270 nan 0.000 0.426 52 L N 1.451 122.763 121.223 0.148 0.000 2.313 52 L HA 0.628 4.969 4.340 0.002 0.000 0.268 52 L C -2.140 174.874 176.870 0.240 0.000 1.010 52 L CA -2.072 52.838 54.840 0.117 0.000 0.814 52 L CB 1.442 43.328 42.059 -0.288 0.000 1.304 52 L HN 0.451 nan 8.230 nan 0.000 0.441 53 P HA 0.111 nan 4.420 nan 0.000 0.272 53 P C -1.507 175.869 177.300 0.125 0.000 1.223 53 P CA -0.372 62.764 63.100 0.060 0.000 0.784 53 P CB 1.297 32.858 31.700 -0.231 0.000 0.923 54 K N 1.764 122.213 120.400 0.080 0.000 2.270 54 K HA 0.503 4.824 4.320 0.002 0.000 0.255 54 K C -1.866 174.721 176.600 -0.022 0.000 0.936 54 K CA -0.718 55.525 56.287 -0.073 0.000 0.809 54 K CB 1.045 33.549 32.500 0.006 0.000 1.131 54 K HN 0.346 nan 8.250 nan 0.000 0.427 55 F N 2.757 122.527 119.950 -0.300 0.000 2.547 55 F HA 0.318 4.847 4.527 0.002 0.000 0.316 55 F C -1.085 174.613 175.800 -0.171 0.000 1.121 55 F CA -0.494 57.395 58.000 -0.186 0.000 0.911 55 F CB 2.181 41.073 39.000 -0.180 0.000 1.179 55 F HN 0.516 nan 8.300 nan 0.000 0.443 56 Q N 4.055 123.492 119.800 -0.605 0.000 2.322 56 Q HA 0.335 4.676 4.340 0.002 0.000 0.265 56 Q C -1.842 173.846 176.000 -0.520 0.000 0.985 56 Q CA -0.378 55.176 55.803 -0.415 0.000 0.849 56 Q CB 1.452 30.036 28.738 -0.257 0.000 1.274 56 Q HN 0.554 nan 8.270 nan 0.000 0.449 57 D N 3.413 123.672 120.400 -0.235 0.000 2.420 57 D HA 0.484 5.125 4.640 0.002 0.000 0.255 57 D C 0.529 176.787 176.300 -0.069 0.000 1.185 57 D CA 0.763 54.724 54.000 -0.065 0.000 0.904 57 D CB 0.469 41.426 40.800 0.262 0.000 1.102 57 D HN 0.699 nan 8.370 nan 0.000 0.534 58 G N 4.799 113.528 108.800 -0.119 0.000 2.596 58 G HA2 -0.334 3.628 3.960 0.002 0.000 0.304 58 G HA3 -0.334 3.628 3.960 0.002 0.000 0.304 58 G C 0.659 175.515 174.900 -0.072 0.000 1.189 58 G CA 0.643 45.689 45.100 -0.090 0.000 0.986 58 G HN 0.606 nan 8.290 nan 0.000 0.548 59 D N 0.535 120.906 120.400 -0.049 0.000 2.339 59 D HA 0.285 4.926 4.640 0.002 0.000 0.217 59 D C 0.994 177.268 176.300 -0.043 0.000 1.050 59 D CA 0.133 54.108 54.000 -0.042 0.000 0.856 59 D CB 0.268 41.051 40.800 -0.029 0.000 0.922 59 D HN 0.491 nan 8.370 nan 0.000 0.518 60 L N 1.307 122.501 121.223 -0.049 0.000 2.292 60 L HA 0.402 4.743 4.340 0.002 0.000 0.284 60 L C -0.748 176.067 176.870 -0.091 0.000 1.065 60 L CA 0.147 54.952 54.840 -0.058 0.000 0.806 60 L CB 1.771 43.795 42.059 -0.058 0.000 1.175 60 L HN -0.240 nan 8.230 nan 0.000 0.431 61 T N 6.499 120.997 114.554 -0.094 0.000 2.779 61 T HA 0.632 4.983 4.350 0.002 0.000 0.280 61 T C -0.345 174.242 174.700 -0.188 0.000 0.987 61 T CA -0.331 61.676 62.100 -0.156 0.000 0.966 61 T CB 0.800 69.591 68.868 -0.129 0.000 0.933 61 T HN 0.452 nan 8.240 nan 0.000 0.442 62 L N 2.716 123.786 121.223 -0.254 0.000 2.323 62 L HA 0.724 5.065 4.340 0.002 0.000 0.265 62 L C -1.226 175.386 176.870 -0.430 0.000 1.012 62 L CA -1.185 53.533 54.840 -0.203 0.000 0.820 62 L CB 1.756 43.766 42.059 -0.083 0.000 1.334 62 L HN 0.598 nan 8.230 nan 0.000 0.427 63 Y N -0.561 119.782 120.300 0.073 0.000 2.609 63 Y HA 0.521 5.072 4.550 0.002 0.000 0.342 63 Y C -0.834 175.130 175.900 0.106 0.000 1.058 63 Y CA -0.822 57.344 58.100 0.110 0.000 1.055 63 Y CB 1.708 40.260 38.460 0.152 0.000 1.292 63 Y HN 0.423 nan 8.280 nan 0.000 0.476 64 Q N 0.156 120.113 119.800 0.261 0.000 2.554 64 Q HA -0.123 4.219 4.340 0.002 0.000 0.224 64 Q C 0.837 176.832 176.000 -0.007 0.000 1.291 64 Q CA 0.555 56.429 55.803 0.119 0.000 0.526 64 Q CB -0.917 27.893 28.738 0.119 0.000 0.663 64 Q HN 0.997 nan 8.270 nan 0.000 0.319 65 S N 1.268 116.942 115.700 -0.043 0.000 2.374 65 S HA -0.198 4.273 4.470 0.002 0.000 0.227 65 S C 1.146 175.655 174.600 -0.153 0.000 1.037 65 S CA 1.578 59.702 58.200 -0.127 0.000 1.024 65 S CB 0.027 63.162 63.200 -0.109 0.000 0.861 65 S HN 0.636 nan 8.310 nan 0.000 0.456 66 N N 1.030 119.670 118.700 -0.100 0.000 2.396 66 N HA 0.008 4.750 4.740 0.002 0.000 0.180 66 N C 1.591 176.988 175.510 -0.187 0.000 1.028 66 N CA 1.416 54.392 53.050 -0.124 0.000 0.893 66 N CB -0.692 37.766 38.487 -0.049 0.000 0.967 66 N HN 0.511 nan 8.380 nan 0.000 0.440 67 T N 1.596 116.073 114.554 -0.128 0.000 2.857 67 T HA 0.096 4.447 4.350 0.002 0.000 0.266 67 T C 2.104 176.692 174.700 -0.187 0.000 1.048 67 T CA 0.431 62.463 62.100 -0.114 0.000 1.139 67 T CB 0.071 68.924 68.868 -0.026 0.000 0.874 67 T HN 0.155 nan 8.240 nan 0.000 0.455 68 I N 0.713 121.124 120.570 -0.265 0.000 2.252 68 I HA -0.122 4.049 4.170 0.002 0.000 0.245 68 I C 2.229 178.063 176.117 -0.471 0.000 1.102 68 I CA 1.138 62.168 61.300 -0.449 0.000 1.385 68 I CB -0.375 37.228 38.000 -0.660 0.000 1.064 68 I HN 0.194 nan 8.210 nan 0.000 0.414 69 L N 0.190 121.143 121.223 -0.450 0.000 2.046 69 L HA -0.203 4.138 4.340 0.002 0.000 0.208 69 L C 2.795 179.180 176.870 -0.808 0.000 1.077 69 L CA 1.474 56.007 54.840 -0.512 0.000 0.747 69 L CB -0.516 41.321 42.059 -0.369 0.000 0.896 69 L HN 0.174 nan 8.230 nan 0.000 0.432 70 R N -1.338 118.648 120.500 -0.856 0.000 2.115 70 R HA -0.186 4.155 4.340 0.002 0.000 0.230 70 R C 2.286 178.408 176.300 -0.298 0.000 1.111 70 R CA 1.268 56.847 56.100 -0.868 0.000 0.976 70 R CB -0.405 29.622 30.300 -0.455 0.000 0.870 70 R HN 0.386 nan 8.270 nan 0.000 0.445 71 H N 0.988 119.888 119.070 -0.284 0.000 2.326 71 H HA -0.029 4.528 4.556 0.002 0.000 0.301 71 H C 1.870 177.122 175.328 -0.125 0.000 1.081 71 H CA 1.585 57.549 56.048 -0.140 0.000 1.334 71 H CB -0.196 29.491 29.762 -0.126 0.000 1.385 71 H HN 0.036 nan 8.280 nan 0.000 0.504 72 L N -0.579 120.438 121.223 -0.344 0.000 2.093 72 L HA -0.043 4.298 4.340 0.002 0.000 0.208 72 L C 2.809 179.549 176.870 -0.217 0.000 1.085 72 L CA 1.050 55.674 54.840 -0.360 0.000 0.755 72 L CB -0.711 41.092 42.059 -0.426 0.000 0.904 72 L HN 0.501 nan 8.230 nan 0.000 0.435 73 G N -0.308 108.385 108.800 -0.178 0.000 2.418 73 G HA2 -0.269 3.692 3.960 0.002 0.000 0.217 73 G HA3 -0.269 3.692 3.960 0.002 0.000 0.217 73 G C 1.752 176.749 174.900 0.161 0.000 1.158 73 G CA 0.602 45.727 45.100 0.043 0.000 0.771 73 G HN 0.241 nan 8.290 nan 0.000 0.545 74 R N 0.286 120.887 120.500 0.168 0.000 2.066 74 R HA -0.088 4.254 4.340 0.002 0.000 0.232 74 R C 2.851 179.163 176.300 0.020 0.000 1.131 74 R CA 2.055 58.251 56.100 0.161 0.000 0.955 74 R CB -0.516 29.856 30.300 0.119 0.000 0.851 74 R HN 0.472 nan 8.270 nan 0.000 0.432 75 T N -1.770 112.729 114.554 -0.092 0.000 3.023 75 T HA 0.032 4.384 4.350 0.002 0.000 0.266 75 T C 1.652 176.328 174.700 -0.040 0.000 1.093 75 T CA 0.621 62.664 62.100 -0.094 0.000 1.129 75 T CB 0.066 68.809 68.868 -0.208 0.000 0.899 75 T HN 0.210 nan 8.240 nan 0.000 0.491 76 L N 0.524 121.726 121.223 -0.036 0.000 2.728 76 L HA 0.446 4.787 4.340 0.002 0.000 0.238 76 L C 1.572 178.449 176.870 0.011 0.000 1.143 76 L CA 0.073 54.906 54.840 -0.011 0.000 0.937 76 L CB -0.140 41.898 42.059 -0.035 0.000 1.225 76 L HN 0.522 nan 8.230 nan 0.000 0.507 77 G N 1.505 110.325 108.800 0.034 0.000 2.256 77 G HA2 -0.265 3.697 3.960 0.002 0.000 0.272 77 G HA3 -0.265 3.697 3.960 0.002 0.000 0.272 77 G C 0.130 175.064 174.900 0.057 0.000 1.076 77 G CA 0.012 45.141 45.100 0.048 0.000 0.882 77 G HN 0.340 nan 8.290 nan 0.000 0.497 78 L N -0.874 120.410 121.223 0.101 0.000 3.096 78 L HA 0.423 4.764 4.340 0.002 0.000 0.272 78 L C 0.196 177.176 176.870 0.185 0.000 1.311 78 L CA -0.641 54.252 54.840 0.088 0.000 0.943 78 L CB 0.352 42.470 42.059 0.098 0.000 1.348 78 L HN 0.182 nan 8.230 nan 0.000 0.562 79 Y N 1.175 121.521 120.300 0.076 0.000 2.658 79 Y HA 0.532 5.084 4.550 0.002 0.000 0.273 79 Y C 0.726 176.649 175.900 0.037 0.000 0.992 79 Y CA -0.652 57.520 58.100 0.120 0.000 1.105 79 Y CB 0.762 39.332 38.460 0.183 0.000 1.188 79 Y HN 0.330 nan 8.280 nan 0.000 0.616 80 G N 1.574 110.477 108.800 0.172 0.000 2.733 80 G HA2 -0.271 3.690 3.960 0.002 0.000 0.686 80 G HA3 -0.271 3.690 3.960 0.002 0.000 0.686 80 G C 0.604 175.541 174.900 0.062 0.000 1.373 80 G CA -0.151 45.008 45.100 0.097 0.000 0.838 80 G HN 0.509 nan 8.290 nan 0.000 0.588 81 K N -0.336 120.085 120.400 0.036 0.000 2.361 81 K HA 0.277 4.598 4.320 0.002 0.000 0.196 81 K C 0.573 177.182 176.600 0.015 0.000 1.039 81 K CA 1.472 57.773 56.287 0.023 0.000 1.001 81 K CB 0.201 32.712 32.500 0.019 0.000 0.795 81 K HN 0.850 nan 8.250 nan 0.000 0.495 82 D N -1.149 119.260 120.400 0.015 0.000 2.677 82 D HA 0.022 4.663 4.640 0.002 0.000 0.298 82 D C 0.321 176.620 176.300 -0.002 0.000 1.250 82 D CA -0.835 53.167 54.000 0.003 0.000 0.888 82 D CB 0.632 41.435 40.800 0.004 0.000 1.397 82 D HN -0.106 nan 8.370 nan 0.000 0.461 83 Q N -0.808 118.985 119.800 -0.013 0.000 2.170 83 Q HA -0.220 4.122 4.340 0.002 0.000 0.203 83 Q C 1.736 177.738 176.000 0.003 0.000 0.976 83 Q CA 1.552 57.344 55.803 -0.018 0.000 0.858 83 Q CB -0.017 28.709 28.738 -0.021 0.000 0.907 83 Q HN 0.605 nan 8.270 nan 0.000 0.433 84 Q N 1.032 120.837 119.800 0.008 0.000 2.046 84 Q HA -0.182 4.160 4.340 0.002 0.000 0.200 84 Q C 1.684 177.699 176.000 0.026 0.000 0.975 84 Q CA 1.204 57.016 55.803 0.015 0.000 0.836 84 Q CB 0.192 28.936 28.738 0.010 0.000 0.896 84 Q HN 0.368 nan 8.270 nan 0.000 0.428 85 E N -0.062 120.156 120.200 0.030 0.000 2.150 85 E HA -0.179 4.173 4.350 0.002 0.000 0.193 85 E C 1.917 178.564 176.600 0.078 0.000 0.985 85 E CA 0.743 57.167 56.400 0.040 0.000 0.814 85 E CB -0.097 29.625 29.700 0.037 0.000 0.752 85 E HN 0.482 nan 8.360 nan 0.000 0.466 86 A N 1.670 124.549 122.820 0.099 0.000 1.908 86 A HA -0.145 4.177 4.320 0.002 0.000 0.218 86 A C 2.411 180.125 177.584 0.216 0.000 1.181 86 A CA 1.752 53.909 52.037 0.201 0.000 0.627 86 A CB -0.550 18.450 19.000 0.000 0.000 0.818 86 A HN 0.293 nan 8.150 nan 0.000 0.445 87 A N -0.296 122.589 122.820 0.109 0.000 1.930 87 A HA -0.007 4.315 4.320 0.002 0.000 0.217 87 A C 2.145 179.775 177.584 0.077 0.000 1.175 87 A CA 1.433 53.526 52.037 0.094 0.000 0.627 87 A CB -0.565 18.466 19.000 0.051 0.000 0.815 87 A HN 0.479 nan 8.150 nan 0.000 0.443 88 L N -0.577 120.676 121.223 0.051 0.000 2.093 88 L HA -0.137 4.205 4.340 0.002 0.000 0.208 88 L C 2.469 179.337 176.870 -0.002 0.000 1.085 88 L CA 0.847 55.699 54.840 0.019 0.000 0.755 88 L CB -0.594 41.469 42.059 0.006 0.000 0.904 88 L HN 0.231 nan 8.230 nan 0.000 0.435 89 V N -0.213 119.699 119.914 -0.005 0.000 2.343 89 V HA -0.281 3.841 4.120 0.002 0.000 0.247 89 V C 2.127 178.151 176.094 -0.118 0.000 1.051 89 V CA 1.834 64.046 62.300 -0.147 0.000 1.036 89 V CB -0.475 31.212 31.823 -0.225 0.000 0.654 89 V HN 0.428 nan 8.190 nan 0.000 0.451 90 D N -0.624 119.824 120.400 0.080 0.000 2.117 90 D HA -0.193 4.449 4.640 0.002 0.000 0.197 90 D C 2.057 178.407 176.300 0.083 0.000 0.987 90 D CA 1.470 55.560 54.000 0.149 0.000 0.829 90 D CB -0.231 40.697 40.800 0.213 0.000 0.961 90 D HN 0.386 nan 8.370 nan 0.000 0.460 91 M N 0.387 120.019 119.600 0.053 0.000 2.108 91 M HA -0.172 4.309 4.480 0.002 0.000 0.261 91 M C 1.904 178.227 176.300 0.038 0.000 1.066 91 M CA 1.194 56.514 55.300 0.034 0.000 1.107 91 M CB 0.139 32.746 32.600 0.011 0.000 1.356 91 M HN -0.149 nan 8.290 nan 0.000 0.406 92 V N 0.643 120.574 119.914 0.029 0.000 2.307 92 V HA -0.261 3.860 4.120 0.002 0.000 0.245 92 V C 1.975 178.136 176.094 0.112 0.000 1.045 92 V CA 2.224 64.577 62.300 0.089 0.000 1.024 92 V CB -1.078 30.757 31.823 0.020 0.000 0.651 92 V HN 0.559 nan 8.190 nan 0.000 0.449 93 N N 0.296 119.014 118.700 0.029 0.000 2.166 93 N HA -0.182 4.560 4.740 0.002 0.000 0.186 93 N C 1.466 177.043 175.510 0.113 0.000 1.019 93 N CA 1.479 54.573 53.050 0.073 0.000 0.856 93 N CB -0.177 38.410 38.487 0.166 0.000 0.993 93 N HN 0.421 nan 8.380 nan 0.000 0.426 94 D N -0.989 119.475 120.400 0.107 0.000 2.178 94 D HA -0.054 4.588 4.640 0.002 0.000 0.201 94 D C 1.825 178.190 176.300 0.109 0.000 0.980 94 D CA 1.174 55.231 54.000 0.096 0.000 0.842 94 D CB -0.729 40.117 40.800 0.076 0.000 0.948 94 D HN 0.434 nan 8.370 nan 0.000 0.472 95 G N 0.460 109.344 108.800 0.140 0.000 2.408 95 G HA2 -0.167 3.794 3.960 0.002 0.000 0.217 95 G HA3 -0.167 3.794 3.960 0.002 0.000 0.217 95 G C 1.847 176.945 174.900 0.330 0.000 1.150 95 G CA 0.512 45.730 45.100 0.196 0.000 0.776 95 G HN 0.224 nan 8.290 nan 0.000 0.542 96 V N 0.866 120.942 119.914 0.269 0.000 2.295 96 V HA -0.150 3.971 4.120 0.002 0.000 0.246 96 V C 2.674 178.832 176.094 0.105 0.000 1.049 96 V CA 2.284 64.642 62.300 0.097 0.000 1.024 96 V CB -0.256 31.544 31.823 -0.040 0.000 0.648 96 V HN 0.477 nan 8.190 nan 0.000 0.447 97 E N 0.740 121.003 120.200 0.106 0.000 2.085 97 E HA -0.244 4.107 4.350 0.002 0.000 0.194 97 E C 1.761 178.431 176.600 0.117 0.000 0.994 97 E CA 1.846 58.306 56.400 0.099 0.000 0.801 97 E CB -0.413 29.336 29.700 0.082 0.000 0.743 97 E HN 0.590 nan 8.360 nan 0.000 0.453 98 D N -0.288 120.183 120.400 0.119 0.000 2.104 98 D HA -0.166 4.475 4.640 0.002 0.000 0.194 98 D C 1.863 178.253 176.300 0.150 0.000 0.994 98 D CA 1.156 55.226 54.000 0.116 0.000 0.830 98 D CB -0.413 40.443 40.800 0.093 0.000 0.959 98 D HN 0.231 nan 8.370 nan 0.000 0.452 99 L N 0.783 122.110 121.223 0.173 0.000 2.093 99 L HA -0.043 4.299 4.340 0.002 0.000 0.208 99 L C 2.175 179.223 176.870 0.296 0.000 1.085 99 L CA 1.496 56.463 54.840 0.212 0.000 0.755 99 L CB -0.394 41.769 42.059 0.174 0.000 0.904 99 L HN -0.117 nan 8.230 nan 0.000 0.435 100 R N -1.428 119.215 120.500 0.238 0.000 2.096 100 R HA -0.176 4.166 4.340 0.002 0.000 0.235 100 R C 2.294 178.775 176.300 0.302 0.000 1.127 100 R CA 1.838 58.101 56.100 0.273 0.000 0.968 100 R CB -0.567 29.838 30.300 0.174 0.000 0.861 100 R HN 0.504 nan 8.270 nan 0.000 0.440 101 C N 0.633 120.067 119.300 0.224 0.000 2.440 101 C HA 0.001 4.462 4.460 0.002 0.000 0.278 101 C C 2.364 177.487 174.990 0.222 0.000 1.295 101 C CA 0.658 59.790 59.018 0.190 0.000 1.738 101 C CB -0.533 27.286 27.740 0.132 0.000 1.987 101 C HN 0.502 nan 8.230 nan 0.000 0.492 102 K N -0.371 120.194 120.400 0.274 0.000 2.057 102 K HA -0.165 4.156 4.320 0.002 0.000 0.206 102 K C 1.959 178.809 176.600 0.417 0.000 1.050 102 K CA 1.528 58.015 56.287 0.334 0.000 0.935 102 K CB -0.411 32.301 32.500 0.354 0.000 0.715 102 K HN 0.610 nan 8.250 nan 0.000 0.439 103 Y N 1.900 122.401 120.300 0.336 0.000 2.128 103 Y HA -0.208 4.344 4.550 0.004 0.000 0.284 103 Y C 1.854 177.783 175.900 0.048 0.000 1.154 103 Y CA 1.352 59.530 58.100 0.130 0.000 1.149 103 Y CB -0.223 38.331 38.460 0.156 0.000 0.976 103 Y HN -0.056 nan 8.280 nan 0.000 0.505 104 I N -0.850 119.812 120.570 0.153 0.000 2.226 104 I HA -0.335 3.836 4.170 0.002 0.000 0.245 104 I C 2.785 178.986 176.117 0.140 0.000 1.100 104 I CA 1.713 63.107 61.300 0.157 0.000 1.374 104 I CB -0.634 37.513 38.000 0.245 0.000 1.057 104 I HN 0.260 nan 8.210 nan 0.000 0.413 105 S N 0.875 116.643 115.700 0.114 0.000 2.382 105 S HA -0.193 4.278 4.470 0.002 0.000 0.228 105 S C 1.978 176.604 174.600 0.042 0.000 1.027 105 S CA 1.365 59.626 58.200 0.101 0.000 0.991 105 S CB -0.303 62.967 63.200 0.116 0.000 0.823 105 S HN 0.334 nan 8.310 nan 0.000 0.469 106 L N 2.725 123.922 121.223 -0.044 0.000 1.961 106 L HA 0.021 4.363 4.340 0.002 0.000 0.210 106 L C 2.193 178.981 176.870 -0.136 0.000 1.072 106 L CA 2.324 57.096 54.840 -0.114 0.000 0.749 106 L CB -0.873 40.981 42.059 -0.342 0.000 0.889 106 L HN 0.616 nan 8.230 nan 0.000 0.432 107 I N -3.651 116.688 120.570 -0.385 0.000 2.454 107 I HA -0.234 3.937 4.170 0.002 0.000 0.254 107 I C 1.694 177.491 176.117 -0.534 0.000 1.156 107 I CA 1.524 62.480 61.300 -0.573 0.000 1.433 107 I CB -0.639 36.765 38.000 -0.994 0.000 1.082 107 I HN 0.232 nan 8.210 nan 0.000 0.432 108 Y N 1.514 121.716 120.300 -0.163 0.000 2.481 108 Y HA 0.083 4.634 4.550 0.001 0.000 0.258 108 Y C 2.483 178.353 175.900 -0.051 0.000 1.103 108 Y CA 0.965 59.003 58.100 -0.103 0.000 1.287 108 Y CB 0.259 38.666 38.460 -0.088 0.000 1.108 108 Y HN 0.358 nan 8.280 nan 0.000 0.529 109 T N -4.287 110.323 114.554 0.093 0.000 3.016 109 T HA 0.199 4.550 4.350 0.002 0.000 0.271 109 T C 0.416 175.145 174.700 0.048 0.000 0.968 109 T CA -0.056 62.086 62.100 0.070 0.000 0.891 109 T CB -0.211 68.699 68.868 0.071 0.000 1.149 109 T HN 0.249 nan 8.240 nan 0.000 0.524 110 N N -0.398 118.328 118.700 0.044 0.000 2.704 110 N HA 0.083 4.825 4.740 0.002 0.000 0.226 110 N C -0.392 175.137 175.510 0.032 0.000 1.368 110 N CA -0.187 52.884 53.050 0.035 0.000 1.385 110 N CB 0.305 38.811 38.487 0.033 0.000 1.500 110 N HN 0.129 nan 8.380 nan 0.000 0.580 111 Y N 1.484 121.721 120.300 -0.105 0.000 2.079 111 Y HA -0.114 4.437 4.550 0.002 0.000 0.267 111 Y C 2.243 178.088 175.900 -0.092 0.000 1.104 111 Y CA 2.190 60.205 58.100 -0.143 0.000 1.086 111 Y CB -0.309 38.039 38.460 -0.186 0.000 0.989 111 Y HN 0.268 nan 8.280 nan 0.000 0.477 112 E N 0.157 120.223 120.200 -0.223 0.000 2.086 112 E HA -0.254 4.097 4.350 0.002 0.000 0.200 112 E C 2.152 178.628 176.600 -0.205 0.000 1.012 112 E CA 1.940 58.172 56.400 -0.281 0.000 0.812 112 E CB -0.690 28.965 29.700 -0.075 0.000 0.743 112 E HN 0.551 nan 8.360 nan 0.000 0.453 113 A N -0.943 121.811 122.820 -0.110 0.000 2.016 113 A HA 0.118 4.439 4.320 0.002 0.000 0.217 113 A C 2.214 179.761 177.584 -0.061 0.000 1.162 113 A CA 1.377 53.373 52.037 -0.068 0.000 0.662 113 A CB -0.363 18.620 19.000 -0.029 0.000 0.812 113 A HN 0.338 nan 8.150 nan 0.000 0.450 114 G N -0.865 107.893 108.800 -0.070 0.000 2.921 114 G HA2 0.029 3.991 3.960 0.002 0.000 0.213 114 G HA3 0.029 3.991 3.960 0.002 0.000 0.213 114 G C 1.342 176.228 174.900 -0.024 0.000 1.143 114 G CA 0.653 45.742 45.100 -0.019 0.000 0.764 114 G HN 0.505 nan 8.290 nan 0.000 0.542 115 K N 0.993 121.292 120.400 -0.168 0.000 2.059 115 K HA -0.195 4.126 4.320 0.002 0.000 0.212 115 K C 1.769 178.358 176.600 -0.017 0.000 1.050 115 K CA 1.961 58.132 56.287 -0.194 0.000 0.927 115 K CB -0.141 32.065 32.500 -0.490 0.000 0.714 115 K HN 0.144 nan 8.250 nan 0.000 0.447 116 D N 0.857 121.238 120.400 -0.032 0.000 2.097 116 D HA -0.163 4.478 4.640 0.002 0.000 0.195 116 D C 1.655 177.991 176.300 0.061 0.000 0.989 116 D CA 1.259 55.268 54.000 0.015 0.000 0.827 116 D CB -0.323 40.472 40.800 -0.007 0.000 0.966 116 D HN 0.345 nan 8.370 nan 0.000 0.456 117 D N -0.237 120.201 120.400 0.064 0.000 2.144 117 D HA -0.157 4.484 4.640 0.002 0.000 0.199 117 D C 1.970 178.338 176.300 0.113 0.000 0.984 117 D CA 0.549 54.593 54.000 0.072 0.000 0.834 117 D CB -0.305 40.531 40.800 0.060 0.000 0.955 117 D HN 0.291 nan 8.370 nan 0.000 0.465 118 Y N 1.827 122.149 120.300 0.036 0.000 2.145 118 Y HA -0.212 4.339 4.550 0.001 0.000 0.286 118 Y C 2.280 178.239 175.900 0.098 0.000 1.145 118 Y CA 1.091 59.236 58.100 0.075 0.000 1.148 118 Y CB -0.333 38.179 38.460 0.086 0.000 0.981 118 Y HN -0.240 nan 8.280 nan 0.000 0.507 119 V N 0.793 120.906 119.914 0.332 0.000 2.407 119 V HA -0.314 3.807 4.120 0.002 0.000 0.248 119 V C 2.145 178.312 176.094 0.121 0.000 1.055 119 V CA 2.272 64.720 62.300 0.246 0.000 1.049 119 V CB -0.579 31.360 31.823 0.193 0.000 0.662 119 V HN 0.361 nan 8.190 nan 0.000 0.455 120 K N 0.451 120.900 120.400 0.082 0.000 2.148 120 K HA -0.043 4.279 4.320 0.002 0.000 0.204 120 K C 2.075 178.688 176.600 0.022 0.000 1.050 120 K CA 1.424 57.740 56.287 0.048 0.000 0.942 120 K CB -0.288 32.234 32.500 0.037 0.000 0.724 120 K HN 0.481 nan 8.250 nan 0.000 0.446 121 A N 0.853 123.662 122.820 -0.018 0.000 2.178 121 A HA 0.006 4.328 4.320 0.002 0.000 0.211 121 A C 1.862 179.388 177.584 -0.096 0.000 1.157 121 A CA 0.206 52.204 52.037 -0.064 0.000 0.780 121 A CB -0.175 18.761 19.000 -0.106 0.000 0.828 121 A HN 0.155 nan 8.150 nan 0.000 0.476 122 L N 0.770 121.944 121.223 -0.082 0.000 2.042 122 L HA -0.056 4.285 4.340 0.002 0.000 0.210 122 L C -0.807 176.074 176.870 0.018 0.000 1.076 122 L CA 2.344 57.151 54.840 -0.055 0.000 0.749 122 L CB -1.199 40.913 42.059 0.089 0.000 0.893 122 L HN 0.141 nan 8.230 nan 0.000 0.432 123 P HA -0.129 nan 4.420 nan 0.000 0.216 123 P C 1.572 178.974 177.300 0.170 0.000 1.153 123 P CA 1.871 65.136 63.100 0.274 0.000 0.858 123 P CB -0.382 31.464 31.700 0.243 0.000 0.789 124 G N -0.692 108.145 108.800 0.062 0.000 2.443 124 G HA2 -0.216 3.746 3.960 0.002 0.000 0.219 124 G HA3 -0.216 3.746 3.960 0.002 0.000 0.219 124 G C 1.509 176.374 174.900 -0.058 0.000 1.131 124 G CA 0.466 45.571 45.100 0.008 0.000 0.775 124 G HN 0.235 nan 8.290 nan 0.000 0.547 125 Q N -0.338 119.414 119.800 -0.081 0.000 2.331 125 Q HA 0.225 4.566 4.340 0.002 0.000 0.203 125 Q C 2.493 178.431 176.000 -0.104 0.000 0.944 125 Q CA 0.368 56.111 55.803 -0.101 0.000 0.892 125 Q CB 0.153 28.825 28.738 -0.111 0.000 0.983 125 Q HN 0.499 nan 8.270 nan 0.000 0.482 126 L N -0.203 120.912 121.223 -0.180 0.000 2.354 126 L HA 0.028 4.370 4.340 0.002 0.000 0.212 126 L C 2.093 178.690 176.870 -0.455 0.000 1.091 126 L CA 0.265 54.927 54.840 -0.296 0.000 0.828 126 L CB -0.093 41.596 42.059 -0.617 0.000 0.973 126 L HN 0.055 nan 8.230 nan 0.000 0.461 127 K N 0.579 120.761 120.400 -0.363 0.000 2.113 127 K HA -0.196 4.126 4.320 0.002 0.000 0.208 127 K C -0.490 175.983 176.600 -0.213 0.000 1.047 127 K CA 1.605 57.786 56.287 -0.176 0.000 0.928 127 K CB -1.066 31.453 32.500 0.031 0.000 0.716 127 K HN 0.256 nan 8.250 nan 0.000 0.446 128 P HA -0.150 nan 4.420 nan 0.000 0.216 128 P C 0.925 177.936 177.300 -0.482 0.000 1.150 128 P CA 1.275 64.101 63.100 -0.457 0.000 0.837 128 P CB -0.006 31.292 31.700 -0.670 0.000 0.786 129 F N -0.398 119.433 119.950 -0.198 0.000 2.259 129 F HA -0.079 4.449 4.527 0.002 0.000 0.298 129 F C 2.421 178.088 175.800 -0.223 0.000 1.088 129 F CA 1.041 58.910 58.000 -0.219 0.000 1.358 129 F CB -1.201 37.651 39.000 -0.246 0.000 1.040 129 F HN -0.050 nan 8.300 nan 0.000 0.505 130 E N 0.313 120.470 120.200 -0.072 0.000 2.072 130 E HA -0.144 4.208 4.350 0.002 0.000 0.191 130 E C 2.069 178.650 176.600 -0.031 0.000 0.985 130 E CA 1.975 58.356 56.400 -0.032 0.000 0.801 130 E CB -0.495 29.250 29.700 0.076 0.000 0.750 130 E HN 0.209 nan 8.360 nan 0.000 0.452 131 T N 0.859 115.379 114.554 -0.057 0.000 2.746 131 T HA -0.106 4.245 4.350 0.002 0.000 0.267 131 T C 1.793 176.452 174.700 -0.070 0.000 1.039 131 T CA 1.340 63.405 62.100 -0.057 0.000 1.142 131 T CB -0.269 68.552 68.868 -0.078 0.000 0.866 131 T HN 0.124 nan 8.240 nan 0.000 0.444 132 L N 0.204 121.371 121.223 -0.093 0.000 2.046 132 L HA -0.095 4.246 4.340 0.002 0.000 0.208 132 L C 2.431 179.252 176.870 -0.080 0.000 1.077 132 L CA 0.734 55.525 54.840 -0.082 0.000 0.747 132 L CB -0.531 41.481 42.059 -0.077 0.000 0.896 132 L HN 0.209 nan 8.230 nan 0.000 0.432 133 L N 0.016 121.176 121.223 -0.104 0.000 2.012 133 L HA -0.220 4.121 4.340 0.002 0.000 0.210 133 L C 2.949 179.777 176.870 -0.071 0.000 1.073 133 L CA 2.261 57.028 54.840 -0.122 0.000 0.748 133 L CB -1.030 40.930 42.059 -0.165 0.000 0.891 133 L HN 0.419 nan 8.230 nan 0.000 0.431 134 S N -1.383 114.288 115.700 -0.048 0.000 2.419 134 S HA -0.233 4.239 4.470 0.002 0.000 0.235 134 S C 1.600 176.182 174.600 -0.030 0.000 1.019 134 S CA 1.067 59.249 58.200 -0.030 0.000 0.982 134 S CB -0.494 62.697 63.200 -0.016 0.000 0.789 134 S HN 0.650 nan 8.310 nan 0.000 0.490 135 Q N 0.753 120.531 119.800 -0.036 0.000 2.360 135 Q HA 0.284 4.626 4.340 0.002 0.000 0.202 135 Q C -0.212 175.772 176.000 -0.027 0.000 0.915 135 Q CA -0.066 55.719 55.803 -0.030 0.000 0.943 135 Q CB -0.039 28.679 28.738 -0.033 0.000 1.064 135 Q HN 0.539 nan 8.270 nan 0.000 0.511 136 N N 0.934 119.615 118.700 -0.031 0.000 2.623 136 N HA 0.055 4.797 4.740 0.002 0.000 0.256 136 N C -1.076 174.420 175.510 -0.024 0.000 1.045 136 N CA -0.157 52.879 53.050 -0.023 0.000 0.863 136 N CB 0.447 38.920 38.487 -0.023 0.000 1.182 136 N HN -0.016 nan 8.380 nan 0.000 0.523 137 Q N 2.292 122.081 119.800 -0.017 0.000 2.434 137 Q HA -0.217 4.124 4.340 0.002 0.000 0.299 137 Q C 0.690 176.673 176.000 -0.028 0.000 1.286 137 Q CA 0.898 56.690 55.803 -0.019 0.000 0.872 137 Q CB -1.655 27.072 28.738 -0.018 0.000 1.193 137 Q HN 1.042 nan 8.270 nan 0.000 0.466 138 G N -1.537 107.247 108.800 -0.025 0.000 2.180 138 G HA2 -0.249 3.712 3.960 0.002 0.000 0.263 138 G HA3 -0.249 3.712 3.960 0.002 0.000 0.263 138 G C 0.756 175.637 174.900 -0.032 0.000 0.989 138 G CA 0.850 45.935 45.100 -0.025 0.000 0.692 138 G HN 1.635 nan 8.290 nan 0.000 0.526 139 G N -0.879 107.894 108.800 -0.045 0.000 2.153 139 G HA2 -0.298 3.663 3.960 0.002 0.000 0.252 139 G HA3 -0.298 3.663 3.960 0.002 0.000 0.252 139 G C 1.011 175.878 174.900 -0.054 0.000 0.994 139 G CA 1.294 46.358 45.100 -0.060 0.000 0.698 139 G HN 0.922 nan 8.290 nan 0.000 0.521 140 K N -0.001 120.360 120.400 -0.065 0.000 2.426 140 K HA 0.085 4.406 4.320 0.002 0.000 0.193 140 K C 2.005 178.504 176.600 -0.168 0.000 1.028 140 K CA 1.378 57.615 56.287 -0.083 0.000 1.047 140 K CB 0.184 32.645 32.500 -0.065 0.000 0.821 140 K HN 0.693 nan 8.250 nan 0.000 0.513 141 T N -1.718 112.711 114.554 -0.207 0.000 2.435 141 T HA 0.335 4.686 4.350 0.002 0.000 0.177 141 T C 0.431 174.723 174.700 -0.679 0.000 0.716 141 T CA -0.314 61.511 62.100 -0.459 0.000 1.523 141 T CB -0.117 68.619 68.868 -0.219 0.000 2.878 141 T HN -0.105 nan 8.240 nan 0.000 0.405 142 F N -0.805 119.177 119.950 0.053 0.000 2.712 142 F HA 0.654 5.182 4.527 0.002 0.000 0.367 142 F C 1.229 177.024 175.800 -0.008 0.000 1.132 142 F CA -1.479 56.577 58.000 0.094 0.000 1.066 142 F CB 0.645 39.655 39.000 0.017 0.000 1.416 142 F HN 0.181 nan 8.300 nan 0.000 0.515 143 I N 0.399 121.069 120.570 0.168 0.000 2.394 143 I HA 0.028 4.200 4.170 0.002 0.000 0.251 143 I C -0.050 176.057 176.117 -0.017 0.000 1.136 143 I CA 1.257 62.522 61.300 -0.059 0.000 1.425 143 I CB -0.004 37.940 38.000 -0.094 0.000 1.079 143 I HN 0.087 nan 8.210 nan 0.000 0.425 144 V N 0.771 120.704 119.914 0.032 0.000 2.612 144 V HA 0.704 4.825 4.120 0.002 0.000 0.301 144 V C 0.269 176.396 176.094 0.055 0.000 1.059 144 V CA -0.336 61.972 62.300 0.013 0.000 0.886 144 V CB 0.628 32.432 31.823 -0.031 0.000 1.007 144 V HN 0.567 nan 8.190 nan 0.000 0.426 145 G N 5.109 113.943 108.800 0.056 0.000 2.645 145 G HA2 -0.194 3.767 3.960 0.002 0.000 0.246 145 G HA3 -0.194 3.767 3.960 0.002 0.000 0.246 145 G C -0.021 174.969 174.900 0.151 0.000 1.322 145 G CA 0.484 45.628 45.100 0.074 0.000 0.898 145 G HN 1.211 nan 8.290 nan 0.000 0.573 146 D N -0.298 120.196 120.400 0.156 0.000 2.424 146 D HA 0.311 4.952 4.640 0.002 0.000 0.220 146 D C 0.862 177.373 176.300 0.353 0.000 1.150 146 D CA 0.823 54.971 54.000 0.248 0.000 0.831 146 D CB 0.094 40.975 40.800 0.136 0.000 0.981 146 D HN 0.974 nan 8.370 nan 0.000 0.500 147 Q N -0.472 119.418 119.800 0.150 0.000 2.397 147 Q HA 0.409 4.750 4.340 0.002 0.000 0.275 147 Q C -0.723 174.823 176.000 -0.756 0.000 1.090 147 Q CA -1.164 54.498 55.803 -0.236 0.000 0.809 147 Q CB 1.985 30.648 28.738 -0.124 0.000 1.362 147 Q HN 0.149 nan 8.270 nan 0.000 0.431 148 I N 2.268 122.022 120.570 -1.359 0.000 2.754 148 I HA 0.141 4.312 4.170 0.002 0.000 0.285 148 I C -0.356 175.473 176.117 -0.478 0.000 1.166 148 I CA 0.391 60.985 61.300 -1.176 0.000 1.417 148 I CB 0.787 38.181 38.000 -1.011 0.000 1.382 148 I HN 0.953 nan 8.210 nan 0.000 0.588 149 S N 5.080 120.557 115.700 -0.371 0.000 2.667 149 S HA 0.355 4.827 4.470 0.002 0.000 0.292 149 S C 0.524 175.014 174.600 -0.183 0.000 1.126 149 S CA -0.698 57.352 58.200 -0.251 0.000 0.881 149 S CB 1.182 64.171 63.200 -0.351 0.000 1.132 149 S HN 0.645 nan 8.310 nan 0.000 0.492 150 F N 0.076 119.977 119.950 -0.081 0.000 2.269 150 F HA 0.219 4.747 4.527 0.002 0.000 0.301 150 F C 2.149 177.932 175.800 -0.028 0.000 1.082 150 F CA 0.710 58.708 58.000 -0.005 0.000 1.360 150 F CB -1.075 37.821 39.000 -0.173 0.000 1.041 150 F HN 0.637 nan 8.300 nan 0.000 0.512 151 A N 0.609 122.969 122.820 -0.767 0.000 2.015 151 A HA -0.142 4.180 4.320 0.002 0.000 0.219 151 A C 2.012 179.475 177.584 -0.201 0.000 1.163 151 A CA 1.651 53.407 52.037 -0.468 0.000 0.646 151 A CB -0.898 17.755 19.000 -0.579 0.000 0.806 151 A HN 0.467 nan 8.150 nan 0.000 0.448 152 D N -1.100 119.168 120.400 -0.220 0.000 2.117 152 D HA -0.149 4.492 4.640 0.002 0.000 0.198 152 D C 1.610 177.789 176.300 -0.200 0.000 0.982 152 D CA 1.432 55.339 54.000 -0.155 0.000 0.828 152 D CB -0.246 40.383 40.800 -0.286 0.000 0.967 152 D HN 0.605 nan 8.370 nan 0.000 0.464 153 Y N 1.065 121.328 120.300 -0.062 0.000 2.200 153 Y HA -0.130 4.421 4.550 0.002 0.000 0.290 153 Y C 2.290 178.157 175.900 -0.054 0.000 1.137 153 Y CA 0.794 58.853 58.100 -0.068 0.000 1.163 153 Y CB -0.602 37.804 38.460 -0.090 0.000 0.988 153 Y HN -0.062 nan 8.280 nan 0.000 0.518 154 N N 0.422 119.183 118.700 0.103 0.000 2.142 154 N HA -0.147 4.594 4.740 0.002 0.000 0.186 154 N C 1.787 177.278 175.510 -0.032 0.000 1.023 154 N CA 0.911 53.985 53.050 0.041 0.000 0.852 154 N CB -0.442 38.079 38.487 0.057 0.000 0.998 154 N HN 0.291 nan 8.380 nan 0.000 0.424 155 L N 0.313 121.487 121.223 -0.082 0.000 2.046 155 L HA -0.002 4.339 4.340 0.002 0.000 0.208 155 L C 2.078 178.894 176.870 -0.091 0.000 1.077 155 L CA 1.280 56.011 54.840 -0.183 0.000 0.747 155 L CB -1.077 40.859 42.059 -0.206 0.000 0.896 155 L HN 0.246 nan 8.230 nan 0.000 0.432 156 L N -0.026 121.184 121.223 -0.022 0.000 2.012 156 L HA -0.255 4.087 4.340 0.002 0.000 0.210 156 L C 2.190 179.058 176.870 -0.004 0.000 1.073 156 L CA 2.405 57.228 54.840 -0.029 0.000 0.748 156 L CB -1.105 40.905 42.059 -0.082 0.000 0.891 156 L HN 0.538 nan 8.230 nan 0.000 0.431 157 D N -1.054 119.357 120.400 0.019 0.000 2.104 157 D HA -0.246 4.396 4.640 0.002 0.000 0.194 157 D C 2.122 178.432 176.300 0.015 0.000 0.994 157 D CA 1.505 55.532 54.000 0.046 0.000 0.830 157 D CB -0.202 40.635 40.800 0.062 0.000 0.959 157 D HN 0.300 nan 8.370 nan 0.000 0.452 158 L N 0.099 121.310 121.223 -0.020 0.000 2.083 158 L HA -0.019 4.323 4.340 0.002 0.000 0.209 158 L C 2.140 179.042 176.870 0.053 0.000 1.083 158 L CA 1.354 56.187 54.840 -0.011 0.000 0.752 158 L CB -0.444 41.564 42.059 -0.084 0.000 0.899 158 L HN 0.209 nan 8.230 nan 0.000 0.433 159 L N -1.664 119.548 121.223 -0.018 0.000 2.056 159 L HA -0.218 4.123 4.340 0.002 0.000 0.207 159 L C 2.462 179.374 176.870 0.069 0.000 1.078 159 L CA 1.106 55.953 54.840 0.012 0.000 0.749 159 L CB -0.574 41.481 42.059 -0.007 0.000 0.901 159 L HN 0.258 nan 8.230 nan 0.000 0.433 160 L N -0.321 120.932 121.223 0.050 0.000 2.042 160 L HA -0.249 4.092 4.340 0.002 0.000 0.210 160 L C 2.525 179.421 176.870 0.043 0.000 1.076 160 L CA 1.382 56.258 54.840 0.061 0.000 0.749 160 L CB -0.440 41.670 42.059 0.085 0.000 0.893 160 L HN 0.230 nan 8.230 nan 0.000 0.432 161 I N -0.798 119.768 120.570 -0.007 0.000 2.208 161 I HA -0.327 3.844 4.170 0.002 0.000 0.245 161 I C 2.376 178.378 176.117 -0.192 0.000 1.097 161 I CA 1.455 62.663 61.300 -0.154 0.000 1.363 161 I CB -0.376 37.397 38.000 -0.377 0.000 1.051 161 I HN 0.288 nan 8.210 nan 0.000 0.413 162 H N 0.197 119.212 119.070 -0.092 0.000 2.495 162 H HA -0.066 4.491 4.556 0.002 0.000 0.287 162 H C 2.009 177.375 175.328 0.063 0.000 1.033 162 H CA 0.855 56.912 56.048 0.015 0.000 1.307 162 H CB 0.010 29.803 29.762 0.050 0.000 1.401 162 H HN 0.341 nan 8.280 nan 0.000 0.555 163 E N -0.099 120.182 120.200 0.136 0.000 2.204 163 E HA -0.100 4.251 4.350 0.002 0.000 0.194 163 E C 1.894 178.544 176.600 0.083 0.000 0.989 163 E CA 0.911 57.377 56.400 0.111 0.000 0.824 163 E CB 0.204 29.958 29.700 0.089 0.000 0.756 163 E HN 0.259 nan 8.360 nan 0.000 0.477 164 V N 1.145 121.093 119.914 0.057 0.000 2.407 164 V HA -0.194 3.928 4.120 0.002 0.000 0.245 164 V C 2.203 178.334 176.094 0.061 0.000 1.041 164 V CA 1.037 63.363 62.300 0.045 0.000 1.040 164 V CB -0.231 31.603 31.823 0.019 0.000 0.671 164 V HN 0.211 nan 8.190 nan 0.000 0.455 165 L N 0.631 121.893 121.223 0.065 0.000 2.056 165 L HA 0.151 4.492 4.340 0.002 0.000 0.207 165 L C 1.208 178.156 176.870 0.129 0.000 1.078 165 L CA 2.132 57.038 54.840 0.109 0.000 0.749 165 L CB -0.343 41.782 42.059 0.110 0.000 0.901 165 L HN 0.236 nan 8.230 nan 0.000 0.433 166 A N -0.448 122.458 122.820 0.143 0.000 2.815 166 A HA 0.606 4.927 4.320 0.002 0.000 0.318 166 A C -2.564 175.095 177.584 0.125 0.000 1.186 166 A CA -1.185 50.938 52.037 0.143 0.000 0.754 166 A CB -0.138 18.977 19.000 0.191 0.000 1.151 166 A HN 0.083 nan 8.150 nan 0.000 0.452 167 P HA 0.225 nan 4.420 nan 0.000 0.261 167 P C 1.236 178.586 177.300 0.082 0.000 1.173 167 P CA 2.309 65.457 63.100 0.081 0.000 0.760 167 P CB 0.705 32.442 31.700 0.061 0.000 0.783 168 G N 2.563 111.414 108.800 0.084 0.000 2.179 168 G HA2 -0.377 3.584 3.960 0.002 0.000 0.260 168 G HA3 -0.377 3.584 3.960 0.002 0.000 0.260 168 G C 1.153 176.118 174.900 0.107 0.000 0.977 168 G CA 0.216 45.365 45.100 0.081 0.000 0.641 168 G HN 0.715 nan 8.290 nan 0.000 0.533 169 C N -0.442 118.941 119.300 0.139 0.000 2.409 169 C HA 0.358 4.819 4.460 0.002 0.000 0.288 169 C C 2.371 177.519 174.990 0.262 0.000 1.395 169 C CA 1.130 60.261 59.018 0.189 0.000 1.792 169 C CB -1.167 26.698 27.740 0.210 0.000 1.847 169 C HN 0.475 nan 8.230 nan 0.000 0.534 170 L N 0.613 121.968 121.223 0.220 0.000 2.607 170 L HA 0.125 4.466 4.340 0.002 0.000 0.228 170 L C 1.765 178.761 176.870 0.211 0.000 1.123 170 L CA 0.346 55.355 54.840 0.281 0.000 0.890 170 L CB -0.522 41.648 42.059 0.185 0.000 1.103 170 L HN 0.209 nan 8.230 nan 0.000 0.468 171 D N 1.426 121.895 120.400 0.115 0.000 2.218 171 D HA -0.136 4.505 4.640 0.002 0.000 0.204 171 D C 2.034 178.311 176.300 -0.039 0.000 0.976 171 D CA 1.288 55.313 54.000 0.041 0.000 0.853 171 D CB 0.267 41.080 40.800 0.022 0.000 0.939 171 D HN 0.304 nan 8.370 nan 0.000 0.481 172 A N -0.414 122.321 122.820 -0.142 0.000 2.238 172 A HA 0.084 4.405 4.320 0.002 0.000 0.208 172 A C 0.120 177.276 177.584 -0.713 0.000 1.177 172 A CA -0.005 51.765 52.037 -0.446 0.000 0.804 172 A CB -0.228 18.400 19.000 -0.620 0.000 0.823 172 A HN 0.041 nan 8.150 nan 0.000 0.482 173 F N 0.081 120.041 119.950 0.017 0.000 2.564 173 F HA 0.319 4.847 4.527 0.002 0.000 0.368 173 F C -1.608 174.202 175.800 0.016 0.000 1.127 173 F CA -2.351 55.658 58.000 0.015 0.000 1.170 173 F CB 1.442 40.456 39.000 0.022 0.000 1.397 173 F HN -0.002 nan 8.300 nan 0.000 0.493 174 P HA -0.221 nan 4.420 nan 0.000 0.216 174 P C 1.668 179.020 177.300 0.088 0.000 1.153 174 P CA 1.368 64.513 63.100 0.074 0.000 0.858 174 P CB 0.650 32.369 31.700 0.032 0.000 0.789 175 L N -0.964 120.315 121.223 0.092 0.000 2.027 175 L HA -0.083 4.259 4.340 0.002 0.000 0.206 175 L C 2.917 179.840 176.870 0.087 0.000 1.074 175 L CA 1.537 56.415 54.840 0.063 0.000 0.745 175 L CB -1.788 40.286 42.059 0.026 0.000 0.898 175 L HN -0.115 nan 8.230 nan 0.000 0.433 176 L N -1.617 119.670 121.223 0.108 0.000 2.046 176 L HA -0.219 4.122 4.340 0.002 0.000 0.208 176 L C 2.548 179.528 176.870 0.184 0.000 1.077 176 L CA 1.054 55.967 54.840 0.122 0.000 0.747 176 L CB -0.536 41.568 42.059 0.075 0.000 0.896 176 L HN 0.223 nan 8.230 nan 0.000 0.432 177 S N -0.057 115.737 115.700 0.155 0.000 2.353 177 S HA -0.230 4.241 4.470 0.002 0.000 0.222 177 S C 2.172 176.829 174.600 0.094 0.000 1.035 177 S CA 1.430 59.702 58.200 0.119 0.000 1.025 177 S CB -0.371 62.889 63.200 0.100 0.000 0.902 177 S HN 0.519 nan 8.310 nan 0.000 0.440 178 A N 0.375 123.248 122.820 0.089 0.000 1.933 178 A HA -0.126 4.196 4.320 0.002 0.000 0.218 178 A C 1.962 179.588 177.584 0.070 0.000 1.175 178 A CA 1.702 53.775 52.037 0.059 0.000 0.628 178 A CB -0.971 18.055 19.000 0.045 0.000 0.814 178 A HN 0.614 nan 8.150 nan 0.000 0.444 179 Y N 0.655 120.933 120.300 -0.037 0.000 2.128 179 Y HA -0.199 4.353 4.550 0.002 0.000 0.284 179 Y C 2.287 178.157 175.900 -0.050 0.000 1.154 179 Y CA 2.037 60.100 58.100 -0.061 0.000 1.149 179 Y CB -0.448 37.979 38.460 -0.055 0.000 0.976 179 Y HN 0.058 nan 8.280 nan 0.000 0.505 180 V N 0.211 120.110 119.914 -0.024 0.000 2.343 180 V HA -0.249 3.872 4.120 0.002 0.000 0.247 180 V C 2.616 178.642 176.094 -0.112 0.000 1.051 180 V CA 1.960 64.187 62.300 -0.122 0.000 1.036 180 V CB -1.529 30.297 31.823 0.006 0.000 0.654 180 V HN 0.638 nan 8.190 nan 0.000 0.451 181 G N -0.600 108.171 108.800 -0.050 0.000 2.418 181 G HA2 -0.282 3.679 3.960 0.002 0.000 0.217 181 G HA3 -0.282 3.679 3.960 0.002 0.000 0.217 181 G C 1.722 176.582 174.900 -0.067 0.000 1.158 181 G CA 0.908 45.983 45.100 -0.041 0.000 0.771 181 G HN 0.415 nan 8.290 nan 0.000 0.545 182 R N -0.115 120.330 120.500 -0.092 0.000 2.070 182 R HA 0.062 4.404 4.340 0.002 0.000 0.233 182 R C 2.590 178.810 176.300 -0.133 0.000 1.137 182 R CA 1.133 57.168 56.100 -0.108 0.000 0.945 182 R CB -0.383 29.841 30.300 -0.126 0.000 0.845 182 R HN 0.376 nan 8.270 nan 0.000 0.430 183 L N 0.144 121.229 121.223 -0.229 0.000 2.083 183 L HA -0.118 4.224 4.340 0.002 0.000 0.209 183 L C 2.352 179.154 176.870 -0.114 0.000 1.083 183 L CA 1.209 55.922 54.840 -0.211 0.000 0.752 183 L CB -0.288 41.532 42.059 -0.399 0.000 0.899 183 L HN 0.216 nan 8.230 nan 0.000 0.433 184 S N -0.125 115.509 115.700 -0.110 0.000 2.474 184 S HA -0.051 4.420 4.470 0.002 0.000 0.235 184 S C 1.894 176.476 174.600 -0.031 0.000 0.997 184 S CA 0.945 59.110 58.200 -0.059 0.000 0.949 184 S CB -0.063 63.105 63.200 -0.053 0.000 0.766 184 S HN 0.480 nan 8.310 nan 0.000 0.517 185 A N 1.108 123.908 122.820 -0.033 0.000 2.195 185 A HA 0.199 4.521 4.320 0.002 0.000 0.210 185 A C 0.859 178.444 177.584 0.001 0.000 1.165 185 A CA -0.202 51.827 52.037 -0.014 0.000 0.806 185 A CB -0.019 18.970 19.000 -0.019 0.000 0.847 185 A HN 0.328 nan 8.150 nan 0.000 0.482 186 R N 0.716 121.220 120.500 0.006 0.000 2.480 186 R HA 0.123 4.465 4.340 0.002 0.000 0.303 186 R C -1.787 174.536 176.300 0.039 0.000 0.985 186 R CA -1.147 54.971 56.100 0.030 0.000 1.051 186 R CB 0.026 30.355 30.300 0.048 0.000 0.935 186 R HN 0.156 nan 8.270 nan 0.000 0.410 187 P HA -0.328 nan 4.420 nan 0.000 0.216 187 P C 0.483 177.816 177.300 0.056 0.000 1.151 187 P CA 1.721 64.846 63.100 0.041 0.000 0.953 187 P CB 0.186 31.909 31.700 0.038 0.000 0.789 188 K N -1.468 118.969 120.400 0.062 0.000 2.057 188 K HA -0.141 4.181 4.320 0.002 0.000 0.207 188 K C 2.053 178.717 176.600 0.107 0.000 1.049 188 K CA 1.118 57.452 56.287 0.078 0.000 0.931 188 K CB -0.863 31.675 32.500 0.064 0.000 0.714 188 K HN 0.055 nan 8.250 nan 0.000 0.440 189 L N 1.955 123.236 121.223 0.096 0.000 2.093 189 L HA -0.122 4.219 4.340 0.002 0.000 0.208 189 L C 2.215 179.150 176.870 0.108 0.000 1.085 189 L CA 1.749 56.661 54.840 0.120 0.000 0.755 189 L CB -0.375 41.745 42.059 0.102 0.000 0.904 189 L HN 0.019 nan 8.230 nan 0.000 0.435 190 K N -0.591 119.847 120.400 0.063 0.000 2.032 190 K HA -0.194 4.128 4.320 0.002 0.000 0.209 190 K C 1.997 178.623 176.600 0.043 0.000 1.048 190 K CA 1.494 57.801 56.287 0.033 0.000 0.927 190 K CB -0.260 32.255 32.500 0.025 0.000 0.712 190 K HN 0.428 nan 8.250 nan 0.000 0.441 191 A N 0.800 123.664 122.820 0.073 0.000 1.883 191 A HA -0.186 4.135 4.320 0.002 0.000 0.217 191 A C 2.023 179.669 177.584 0.104 0.000 1.186 191 A CA 1.530 53.614 52.037 0.078 0.000 0.624 191 A CB -0.880 18.174 19.000 0.090 0.000 0.822 191 A HN 0.537 nan 8.150 nan 0.000 0.444 192 F N 0.686 120.639 119.950 0.004 0.000 2.102 192 F HA -0.129 4.399 4.527 0.002 0.000 0.298 192 F C 1.875 177.650 175.800 -0.042 0.000 1.105 192 F CA 1.721 59.729 58.000 0.012 0.000 1.239 192 F CB -0.377 38.637 39.000 0.024 0.000 0.991 192 F HN 0.131 nan 8.300 nan 0.000 0.474 193 L N -0.191 120.892 121.223 -0.233 0.000 2.265 193 L HA -0.158 4.183 4.340 0.002 0.000 0.215 193 L C 2.429 179.203 176.870 -0.160 0.000 1.117 193 L CA 1.042 55.595 54.840 -0.478 0.000 0.782 193 L CB -0.976 40.890 42.059 -0.321 0.000 0.914 193 L HN 0.290 nan 8.230 nan 0.000 0.441 194 A N -0.765 122.007 122.820 -0.079 0.000 2.238 194 A HA 0.081 4.402 4.320 0.002 0.000 0.210 194 A C 1.292 178.867 177.584 -0.015 0.000 1.179 194 A CA 0.284 52.313 52.037 -0.013 0.000 0.827 194 A CB -0.127 18.873 19.000 -0.001 0.000 0.856 194 A HN 0.391 nan 8.150 nan 0.000 0.488 195 S N -0.398 115.269 115.700 -0.056 0.000 2.592 195 S HA 0.359 4.830 4.470 0.002 0.000 0.271 195 S C -1.823 172.754 174.600 -0.038 0.000 1.326 195 S CA -0.896 57.279 58.200 -0.042 0.000 1.024 195 S CB 0.954 64.130 63.200 -0.039 0.000 0.921 195 S HN 0.019 nan 8.310 nan 0.000 0.527 196 P HA -0.106 nan 4.420 nan 0.000 0.218 196 P C 1.363 178.648 177.300 -0.025 0.000 1.148 196 P CA 1.171 64.259 63.100 -0.019 0.000 0.822 196 P CB 0.033 31.727 31.700 -0.010 0.000 0.784 197 E N -1.866 118.323 120.200 -0.017 0.000 2.130 197 E HA -0.254 4.097 4.350 0.002 0.000 0.196 197 E C 1.698 178.297 176.600 -0.001 0.000 0.998 197 E CA 1.150 57.561 56.400 0.018 0.000 0.806 197 E CB -0.296 29.448 29.700 0.073 0.000 0.738 197 E HN 0.266 nan 8.360 nan 0.000 0.459 198 Y N -0.563 119.569 120.300 -0.280 0.000 2.314 198 Y HA 0.006 4.558 4.550 0.003 0.000 0.294 198 Y C 1.999 177.808 175.900 -0.151 0.000 1.139 198 Y CA 0.784 58.697 58.100 -0.310 0.000 1.162 198 Y CB -0.221 37.841 38.460 -0.664 0.000 1.121 198 Y HN -0.151 nan 8.280 nan 0.000 0.529 199 V N 1.582 121.440 119.914 -0.093 0.000 2.332 199 V HA -0.324 3.797 4.120 0.002 0.000 0.248 199 V C 1.328 177.336 176.094 -0.143 0.000 1.055 199 V CA 2.284 64.512 62.300 -0.121 0.000 1.038 199 V CB -0.702 31.115 31.823 -0.010 0.000 0.651 199 V HN 0.462 nan 8.190 nan 0.000 0.450 200 N N -0.080 118.562 118.700 -0.096 0.000 2.383 200 N HA 0.115 4.857 4.740 0.002 0.000 0.192 200 N C 0.013 175.477 175.510 -0.077 0.000 1.141 200 N CA 0.133 53.139 53.050 -0.072 0.000 0.851 200 N CB 0.077 38.541 38.487 -0.039 0.000 0.976 200 N HN 0.304 nan 8.380 nan 0.000 0.465 201 L N 2.666 123.818 121.223 -0.118 0.000 2.289 201 L HA 0.408 4.750 4.340 0.002 0.000 0.285 201 L C -2.085 174.715 176.870 -0.116 0.000 1.049 201 L CA -2.232 52.556 54.840 -0.087 0.000 0.804 201 L CB 0.921 42.944 42.059 -0.061 0.000 1.195 201 L HN -0.054 nan 8.230 nan 0.000 0.428 202 P HA 0.066 nan 4.420 nan 0.000 0.269 202 P C 0.548 177.808 177.300 -0.066 0.000 1.215 202 P CA -0.173 62.883 63.100 -0.074 0.000 0.780 202 P CB 0.726 32.392 31.700 -0.057 0.000 0.898 203 M N 0.146 119.704 119.600 -0.070 0.000 2.067 203 M HA -0.067 4.415 4.480 0.002 0.000 0.260 203 M C 0.486 176.803 176.300 0.029 0.000 1.069 203 M CA 1.799 57.077 55.300 -0.037 0.000 1.117 203 M CB -0.263 32.316 32.600 -0.036 0.000 1.334 203 M HN 0.369 nan 8.290 nan 0.000 0.407 204 D N -1.195 119.211 120.400 0.010 0.000 2.477 204 D HA 0.178 4.820 4.640 0.002 0.000 0.234 204 D C 0.089 176.401 176.300 0.021 0.000 1.048 204 D CA -0.352 53.682 54.000 0.057 0.000 0.959 204 D CB 1.355 42.164 40.800 0.016 0.000 1.408 204 D HN -0.053 nan 8.370 nan 0.000 0.496 205 E N 0.247 120.487 120.200 0.066 0.000 2.333 205 E HA -0.146 4.205 4.350 0.002 0.000 0.198 205 E C 1.629 178.219 176.600 -0.017 0.000 1.007 205 E CA 0.726 57.095 56.400 -0.052 0.000 0.845 205 E CB 0.111 29.709 29.700 -0.171 0.000 0.766 205 E HN 0.344 nan 8.360 nan 0.000 0.507 206 K N 0.278 120.714 120.400 0.061 0.000 2.152 206 K HA -0.109 4.212 4.320 0.002 0.000 0.206 206 K C 1.319 177.858 176.600 -0.101 0.000 1.048 206 K CA 1.322 57.585 56.287 -0.041 0.000 0.933 206 K CB -0.018 32.246 32.500 -0.393 0.000 0.721 206 K HN 0.006 nan 8.250 nan 0.000 0.447 207 S N 0.645 116.282 115.700 -0.104 0.000 2.607 207 S HA 0.093 4.564 4.470 0.002 0.000 0.224 207 S C 0.614 175.167 174.600 -0.078 0.000 0.969 207 S CA 0.134 58.276 58.200 -0.096 0.000 0.927 207 S CB -0.075 63.071 63.200 -0.090 0.000 0.772 207 S HN 0.173 nan 8.310 nan 0.000 0.533 208 L N 0.000 121.172 121.223 -0.085 0.000 2.949 208 L HA 0.000 4.341 4.340 0.002 0.000 0.249 208 L CA 0.000 54.786 54.840 -0.089 0.000 0.813 208 L CB 0.000 41.972 42.059 -0.144 0.000 0.961 208 L HN 0.000 nan 8.230 nan 0.000 0.502