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 1qvs_1_A DATA FIRST_RESID 1 DATA SEQUENCE DITVYNGQAK EAATAVAKAF EQETGIKVTL NSGKSEQLAG QLKEEGDKTP DATA SEQUENCE ADVFYTEQTA TFADLSEAGL LAPISEQTIQ QTAQKGVPLA PKKDWIALSG DATA SEQUENCE RSRVVVYDHT KLSEKDMEKS VLDYATPKWK GKIGYVSTSG AFLEQVVALS DATA SEQUENCE KMKGDKVALN WLKGLKENGK LYAKNSVALQ AVENGEVPAA LINNYYWYNL DATA SEQUENCE AKEKGVENLK SRLYFVRHQD PGALVSYSGA AVLKASKNQA EAQKFVDFLA DATA SEQUENCE SKKGQEALVA ARAEYPLRAD VVSPFNLEPY EKLEAPVVSA TTAQDKEHAI DATA SEQUENCE KLIEEAGL 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.296 176.300 -0.006 0.000 2.045 1 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 1 D CB 0.000 40.791 40.800 -0.014 0.000 0.688 2 I N -2.829 117.724 120.570 -0.028 0.000 3.002 2 I HA 0.801 4.945 4.170 -0.044 0.000 0.310 2 I C -0.666 175.404 176.117 -0.079 0.000 1.087 2 I CA -0.597 60.666 61.300 -0.061 0.000 1.017 2 I CB 2.571 40.506 38.000 -0.107 0.000 1.226 2 I HN 0.082 nan 8.210 nan 0.000 0.443 3 T N 2.793 117.310 114.554 -0.062 0.000 2.792 3 T HA 0.570 4.894 4.350 -0.044 0.000 0.280 3 T C -0.591 174.103 174.700 -0.011 0.000 0.990 3 T CA -0.420 61.671 62.100 -0.015 0.000 0.960 3 T CB 1.707 70.596 68.868 0.035 0.000 0.939 3 T HN 0.410 nan 8.240 nan 0.000 0.439 4 V N 4.526 124.462 119.914 0.036 0.000 2.378 4 V HA 0.321 4.415 4.120 -0.044 0.000 0.288 4 V C -0.895 175.403 176.094 0.340 0.000 1.016 4 V CA -1.066 61.301 62.300 0.113 0.000 0.840 4 V CB 0.760 32.565 31.823 -0.030 0.000 0.994 4 V HN 0.734 nan 8.190 nan 0.000 0.431 5 Y N 3.532 123.932 120.300 0.167 0.000 2.496 5 Y HA 0.255 4.779 4.550 -0.044 0.000 0.334 5 Y C 0.671 176.797 175.900 0.377 0.000 1.080 5 Y CA -0.598 57.623 58.100 0.202 0.000 1.355 5 Y CB 0.309 38.829 38.460 0.099 0.000 1.193 5 Y HN 0.719 nan 8.280 nan 0.000 0.523 6 N N 1.517 120.453 118.700 0.394 0.000 2.479 6 N HA 0.349 5.063 4.740 -0.044 0.000 0.261 6 N C 0.576 176.241 175.510 0.258 0.000 0.979 6 N CA -0.197 53.068 53.050 0.358 0.000 0.930 6 N CB 1.095 39.746 38.487 0.274 0.000 1.172 6 N HN 0.708 nan 8.380 nan 0.000 0.499 7 G N 1.586 110.526 108.800 0.232 0.000 3.088 7 G HA2 -0.041 3.893 3.960 -0.044 0.000 0.217 7 G HA3 -0.041 3.893 3.960 -0.044 0.000 0.217 7 G C 0.465 175.354 174.900 -0.017 0.000 1.159 7 G CA 0.069 45.231 45.100 0.103 0.000 0.760 7 G HN 0.552 nan 8.290 nan 0.000 0.550 8 Q N 0.785 120.561 119.800 -0.040 0.000 2.317 8 Q HA 0.638 4.952 4.340 -0.044 0.000 0.229 8 Q C 0.395 176.384 176.000 -0.018 0.000 0.984 8 Q CA -0.390 55.344 55.803 -0.116 0.000 0.911 8 Q CB 1.048 29.615 28.738 -0.285 0.000 1.217 8 Q HN 0.167 nan 8.270 nan 0.000 0.501 9 A N 2.038 124.821 122.820 -0.061 0.000 2.587 9 A HA 0.330 4.624 4.320 -0.044 0.000 0.235 9 A C 1.031 178.631 177.584 0.027 0.000 1.044 9 A CA 0.720 52.734 52.037 -0.039 0.000 0.754 9 A CB -0.454 18.484 19.000 -0.102 0.000 0.968 9 A HN 0.983 nan 8.150 nan 0.000 0.509 10 K N 1.517 121.937 120.400 0.032 0.000 2.097 10 K HA -0.003 4.290 4.320 -0.044 0.000 0.206 10 K C 2.162 178.800 176.600 0.064 0.000 1.049 10 K CA 2.377 58.699 56.287 0.058 0.000 0.933 10 K CB -1.590 30.935 32.500 0.042 0.000 0.717 10 K HN 1.182 nan 8.250 nan 0.000 0.442 11 E N 0.604 120.829 120.200 0.041 0.000 2.085 11 E HA 0.049 4.373 4.350 -0.044 0.000 0.194 11 E C 2.479 179.122 176.600 0.072 0.000 0.994 11 E CA 1.929 58.357 56.400 0.047 0.000 0.801 11 E CB -0.968 28.748 29.700 0.028 0.000 0.743 11 E HN 0.864 nan 8.360 nan 0.000 0.453 12 A N 0.762 123.628 122.820 0.078 0.000 1.854 12 A HA 0.330 4.624 4.320 -0.044 0.000 0.214 12 A C 2.876 180.586 177.584 0.211 0.000 1.192 12 A CA 2.428 54.542 52.037 0.129 0.000 0.611 12 A CB -0.839 18.224 19.000 0.106 0.000 0.832 12 A HN 1.048 nan 8.150 nan 0.000 0.442 13 A N -0.905 122.077 122.820 0.269 0.000 1.908 13 A HA -0.130 4.163 4.320 -0.044 0.000 0.218 13 A C 2.306 179.962 177.584 0.119 0.000 1.181 13 A CA 2.469 54.651 52.037 0.241 0.000 0.627 13 A CB -1.365 17.802 19.000 0.277 0.000 0.818 13 A HN 0.437 nan 8.150 nan 0.000 0.445 14 T N 0.053 114.671 114.554 0.107 0.000 2.821 14 T HA 0.040 4.364 4.350 -0.044 0.000 0.267 14 T C 2.207 176.963 174.700 0.092 0.000 1.046 14 T CA 1.466 63.614 62.100 0.081 0.000 1.139 14 T CB -0.391 68.516 68.868 0.065 0.000 0.871 14 T HN 0.600 nan 8.240 nan 0.000 0.454 15 A N 1.514 124.397 122.820 0.104 0.000 1.898 15 A HA -0.037 4.256 4.320 -0.044 0.000 0.216 15 A C 2.650 180.327 177.584 0.155 0.000 1.181 15 A CA 1.756 53.862 52.037 0.114 0.000 0.620 15 A CB -0.959 18.106 19.000 0.108 0.000 0.819 15 A HN 0.477 nan 8.150 nan 0.000 0.442 16 V N -2.518 117.499 119.914 0.171 0.000 2.548 16 V HA 0.048 4.141 4.120 -0.044 0.000 0.249 16 V C 2.499 178.787 176.094 0.324 0.000 1.055 16 V CA 1.580 64.031 62.300 0.252 0.000 1.065 16 V CB -1.400 30.511 31.823 0.146 0.000 0.681 16 V HN 0.490 nan 8.190 nan 0.000 0.462 17 A N 1.186 124.138 122.820 0.220 0.000 1.858 17 A HA -0.132 4.162 4.320 -0.044 0.000 0.216 17 A C 2.529 180.210 177.584 0.162 0.000 1.190 17 A CA 3.421 55.566 52.037 0.181 0.000 0.617 17 A CB -1.162 17.872 19.000 0.055 0.000 0.827 17 A HN 0.752 nan 8.150 nan 0.000 0.443 18 K N -0.541 119.931 120.400 0.119 0.000 2.032 18 K HA 0.071 4.364 4.320 -0.044 0.000 0.209 18 K C 2.380 179.030 176.600 0.084 0.000 1.048 18 K CA 2.209 58.545 56.287 0.082 0.000 0.927 18 K CB -1.493 31.050 32.500 0.072 0.000 0.712 18 K HN 1.019 nan 8.250 nan 0.000 0.441 19 A N -0.458 122.454 122.820 0.154 0.000 2.015 19 A HA 0.155 4.448 4.320 -0.044 0.000 0.219 19 A C 2.164 179.741 177.584 -0.011 0.000 1.163 19 A CA 1.491 53.638 52.037 0.183 0.000 0.646 19 A CB -0.471 18.757 19.000 0.380 0.000 0.806 19 A HN 0.613 nan 8.150 nan 0.000 0.448 20 F N 1.239 120.990 119.950 -0.330 0.000 2.113 20 F HA -0.104 4.397 4.527 -0.044 0.000 0.297 20 F C 2.156 177.740 175.800 -0.360 0.000 1.103 20 F CA 2.001 59.560 58.000 -0.734 0.000 1.248 20 F CB -0.361 38.435 39.000 -0.340 0.000 0.999 20 F HN 0.379 nan 8.300 nan 0.000 0.475 21 E N -0.448 119.632 120.200 -0.200 0.000 2.153 21 E HA -0.250 4.073 4.350 -0.044 0.000 0.194 21 E C 2.330 178.799 176.600 -0.218 0.000 0.988 21 E CA 1.235 57.492 56.400 -0.238 0.000 0.811 21 E CB -0.475 29.172 29.700 -0.089 0.000 0.746 21 E HN 0.659 nan 8.360 nan 0.000 0.466 22 Q N 1.315 121.026 119.800 -0.147 0.000 2.123 22 Q HA -0.154 4.159 4.340 -0.044 0.000 0.199 22 Q C 1.859 177.786 176.000 -0.123 0.000 0.966 22 Q CA 1.740 57.485 55.803 -0.097 0.000 0.845 22 Q CB -0.448 28.273 28.738 -0.029 0.000 0.907 22 Q HN 0.225 nan 8.270 nan 0.000 0.439 23 E N 0.220 120.310 120.200 -0.184 0.000 2.170 23 E HA -0.082 4.241 4.350 -0.044 0.000 0.191 23 E C 2.003 178.466 176.600 -0.229 0.000 0.981 23 E CA 2.091 58.399 56.400 -0.153 0.000 0.830 23 E CB 0.169 29.811 29.700 -0.097 0.000 0.775 23 E HN 0.717 nan 8.360 nan 0.000 0.470 24 T N -5.188 109.117 114.554 -0.415 0.000 2.987 24 T HA 0.362 4.686 4.350 -0.044 0.000 0.248 24 T C 1.631 176.138 174.700 -0.322 0.000 0.997 24 T CA 0.498 62.343 62.100 -0.426 0.000 1.013 24 T CB 0.476 68.870 68.868 -0.790 0.000 1.077 24 T HN 0.292 nan 8.240 nan 0.000 0.483 25 G N 1.681 110.286 108.800 -0.324 0.000 2.175 25 G HA2 -0.167 3.767 3.960 -0.044 0.000 0.244 25 G HA3 -0.167 3.767 3.960 -0.044 0.000 0.244 25 G C -0.014 174.759 174.900 -0.211 0.000 0.982 25 G CA -0.030 44.942 45.100 -0.213 0.000 0.641 25 G HN 0.666 nan 8.290 nan 0.000 0.527 26 I N 1.905 122.280 120.570 -0.325 0.000 2.352 26 I HA 0.544 4.688 4.170 -0.044 0.000 0.290 26 I C 1.002 177.050 176.117 -0.116 0.000 1.036 26 I CA 0.085 61.263 61.300 -0.203 0.000 1.336 26 I CB 0.995 38.888 38.000 -0.179 0.000 1.407 26 I HN 0.286 nan 8.210 nan 0.000 0.497 27 K N 5.969 126.337 120.400 -0.053 0.000 2.270 27 K HA 0.576 4.870 4.320 -0.044 0.000 0.276 27 K C -0.614 175.977 176.600 -0.014 0.000 1.023 27 K CA -0.353 55.917 56.287 -0.029 0.000 0.955 27 K CB 0.877 33.358 32.500 -0.031 0.000 0.975 27 K HN 0.445 nan 8.250 nan 0.000 0.471 28 V N 2.569 122.466 119.914 -0.029 0.000 2.448 28 V HA 0.412 4.505 4.120 -0.044 0.000 0.295 28 V C 0.044 176.097 176.094 -0.069 0.000 1.025 28 V CA -0.752 61.487 62.300 -0.102 0.000 0.859 28 V CB 1.897 33.605 31.823 -0.192 0.000 0.988 28 V HN 0.913 nan 8.190 nan 0.000 0.431 29 T N 6.722 121.239 114.554 -0.061 0.000 2.743 29 T HA 0.546 4.870 4.350 -0.044 0.000 0.292 29 T C -0.146 174.550 174.700 -0.007 0.000 0.972 29 T CA -0.216 61.871 62.100 -0.022 0.000 0.967 29 T CB 0.384 69.251 68.868 -0.002 0.000 0.926 29 T HN 0.350 nan 8.240 nan 0.000 0.459 30 L N 4.334 125.561 121.223 0.007 0.000 2.290 30 L HA 0.416 4.730 4.340 -0.044 0.000 0.284 30 L C 0.367 177.266 176.870 0.049 0.000 1.078 30 L CA -0.697 54.169 54.840 0.043 0.000 0.815 30 L CB 0.391 42.479 42.059 0.049 0.000 1.162 30 L HN 0.474 nan 8.230 nan 0.000 0.435 31 N N 1.913 120.656 118.700 0.072 0.000 2.518 31 N HA 0.301 5.015 4.740 -0.044 0.000 0.254 31 N C -0.931 174.560 175.510 -0.031 0.000 0.979 31 N CA -0.206 52.836 53.050 -0.013 0.000 0.930 31 N CB 1.866 40.301 38.487 -0.086 0.000 1.152 31 N HN 0.461 nan 8.380 nan 0.000 0.505 32 S N 0.139 115.829 115.700 -0.016 0.000 2.617 32 S HA 0.932 5.375 4.470 -0.044 0.000 0.283 32 S C 0.619 175.208 174.600 -0.020 0.000 1.189 32 S CA -0.482 57.728 58.200 0.017 0.000 1.036 32 S CB 1.762 64.985 63.200 0.038 0.000 1.014 32 S HN 0.716 nan 8.310 nan 0.000 0.522 33 G N 1.290 110.097 108.800 0.011 0.000 2.341 33 G HA2 0.323 4.256 3.960 -0.044 0.000 0.299 33 G HA3 0.323 4.256 3.960 -0.044 0.000 0.299 33 G C -2.013 172.904 174.900 0.028 0.000 1.274 33 G CA -0.901 44.197 45.100 -0.004 0.000 0.853 33 G HN 0.519 nan 8.290 nan 0.000 0.493 34 K N 0.814 121.226 120.400 0.019 0.000 2.276 34 K HA 0.398 4.692 4.320 -0.044 0.000 0.283 34 K C 1.131 177.772 176.600 0.069 0.000 1.044 34 K CA -0.164 56.143 56.287 0.033 0.000 0.944 34 K CB 1.562 34.073 32.500 0.018 0.000 1.012 34 K HN 0.317 nan 8.250 nan 0.000 0.472 35 S N 2.477 118.237 115.700 0.101 0.000 2.387 35 S HA -0.193 4.251 4.470 -0.044 0.000 0.230 35 S C 1.450 176.153 174.600 0.172 0.000 1.035 35 S CA 1.477 59.810 58.200 0.222 0.000 1.014 35 S CB -0.072 63.190 63.200 0.103 0.000 0.836 35 S HN 0.593 nan 8.310 nan 0.000 0.466 36 E N 0.481 120.725 120.200 0.073 0.000 2.072 36 E HA -0.133 4.190 4.350 -0.044 0.000 0.191 36 E C 2.421 179.032 176.600 0.019 0.000 0.985 36 E CA 0.868 57.293 56.400 0.041 0.000 0.801 36 E CB -0.057 29.657 29.700 0.023 0.000 0.750 36 E HN 0.396 nan 8.360 nan 0.000 0.452 37 Q N 0.383 120.189 119.800 0.010 0.000 2.079 37 Q HA -0.098 4.216 4.340 -0.044 0.000 0.200 37 Q C 2.409 178.384 176.000 -0.043 0.000 0.974 37 Q CA 0.953 56.747 55.803 -0.014 0.000 0.840 37 Q CB -0.265 28.462 28.738 -0.018 0.000 0.898 37 Q HN 0.361 nan 8.270 nan 0.000 0.430 38 L N 0.155 121.347 121.223 -0.052 0.000 2.056 38 L HA -0.139 4.175 4.340 -0.044 0.000 0.207 38 L C 2.437 179.165 176.870 -0.237 0.000 1.078 38 L CA 1.074 55.835 54.840 -0.132 0.000 0.749 38 L CB -0.623 41.380 42.059 -0.094 0.000 0.901 38 L HN 0.124 nan 8.230 nan 0.000 0.433 39 A N 0.248 122.922 122.820 -0.243 0.000 1.933 39 A HA -0.106 4.188 4.320 -0.044 0.000 0.218 39 A C 2.398 179.934 177.584 -0.080 0.000 1.175 39 A CA 1.634 53.548 52.037 -0.205 0.000 0.628 39 A CB -1.185 17.814 19.000 -0.002 0.000 0.814 39 A HN 0.438 nan 8.150 nan 0.000 0.444 40 G N -0.904 107.871 108.800 -0.042 0.000 2.418 40 G HA2 -0.286 3.648 3.960 -0.044 0.000 0.217 40 G HA3 -0.286 3.648 3.960 -0.044 0.000 0.217 40 G C 1.630 176.523 174.900 -0.013 0.000 1.158 40 G CA 1.089 46.179 45.100 -0.016 0.000 0.771 40 G HN 0.616 nan 8.290 nan 0.000 0.545 41 Q N -0.316 119.475 119.800 -0.015 0.000 2.124 41 Q HA 0.008 4.322 4.340 -0.044 0.000 0.202 41 Q C 2.563 178.592 176.000 0.049 0.000 0.977 41 Q CA 0.876 56.692 55.803 0.021 0.000 0.850 41 Q CB -0.193 28.559 28.738 0.022 0.000 0.901 41 Q HN 0.516 nan 8.270 nan 0.000 0.429 42 L N 0.301 121.533 121.223 0.015 0.000 2.141 42 L HA -0.180 4.134 4.340 -0.044 0.000 0.209 42 L C 2.893 179.751 176.870 -0.021 0.000 1.094 42 L CA 1.562 56.382 54.840 -0.032 0.000 0.763 42 L CB -0.621 41.356 42.059 -0.136 0.000 0.908 42 L HN 0.204 nan 8.230 nan 0.000 0.437 43 K N -0.181 120.212 120.400 -0.011 0.000 2.062 43 K HA -0.162 4.132 4.320 -0.044 0.000 0.205 43 K C 2.007 178.611 176.600 0.006 0.000 1.051 43 K CA 1.364 57.653 56.287 0.003 0.000 0.941 43 K CB -0.668 31.838 32.500 0.010 0.000 0.719 43 K HN 0.294 nan 8.250 nan 0.000 0.440 44 E N 0.733 120.938 120.200 0.008 0.000 2.051 44 E HA -0.200 4.123 4.350 -0.044 0.000 0.192 44 E C 1.975 178.582 176.600 0.012 0.000 0.991 44 E CA 1.672 58.078 56.400 0.011 0.000 0.799 44 E CB -0.043 29.664 29.700 0.012 0.000 0.748 44 E HN 0.735 nan 8.360 nan 0.000 0.449 45 E N -0.337 119.873 120.200 0.017 0.000 2.106 45 E HA -0.042 4.282 4.350 -0.044 0.000 0.192 45 E C 1.354 177.956 176.600 0.003 0.000 0.984 45 E CA 0.482 56.892 56.400 0.016 0.000 0.806 45 E CB -0.196 29.523 29.700 0.032 0.000 0.750 45 E HN 0.404 nan 8.360 nan 0.000 0.458 46 G N 2.078 110.877 108.800 -0.003 0.000 2.583 46 G HA2 -0.425 3.508 3.960 -0.044 0.000 0.292 46 G HA3 -0.425 3.508 3.960 -0.044 0.000 0.292 46 G C 0.469 175.363 174.900 -0.011 0.000 1.203 46 G CA 0.695 45.793 45.100 -0.004 0.000 0.987 46 G HN 0.444 nan 8.290 nan 0.000 0.554 47 D N 0.657 121.053 120.400 -0.006 0.000 2.371 47 D HA 0.307 4.921 4.640 -0.044 0.000 0.221 47 D C 1.902 178.196 176.300 -0.010 0.000 0.986 47 D CA 2.312 56.306 54.000 -0.009 0.000 0.899 47 D CB -0.493 40.305 40.800 -0.004 0.000 0.902 47 D HN 1.073 nan 8.370 nan 0.000 0.530 48 K N 0.230 120.626 120.400 -0.008 0.000 2.404 48 K HA 0.117 4.410 4.320 -0.044 0.000 0.194 48 K C 1.116 177.711 176.600 -0.009 0.000 1.023 48 K CA 0.329 56.614 56.287 -0.005 0.000 1.094 48 K CB -0.807 31.695 32.500 0.003 0.000 0.841 48 K HN 0.226 nan 8.250 nan 0.000 0.523 49 T N 2.335 116.874 114.554 -0.026 0.000 2.928 49 T HA 0.155 4.479 4.350 -0.044 0.000 0.305 49 T C -1.472 173.190 174.700 -0.062 0.000 1.035 49 T CA -0.930 61.140 62.100 -0.050 0.000 1.145 49 T CB 1.055 69.853 68.868 -0.118 0.000 0.963 49 T HN 0.272 nan 8.240 nan 0.000 0.545 50 P HA 0.241 nan 4.420 nan 0.000 0.245 50 P C -0.064 177.168 177.300 -0.113 0.000 1.206 50 P CA -0.090 62.989 63.100 -0.034 0.000 0.781 50 P CB 0.007 31.733 31.700 0.043 0.000 0.994 51 A N 0.848 123.468 122.820 -0.333 0.000 2.450 51 A HA 0.136 4.429 4.320 -0.044 0.000 0.255 51 A C 0.972 178.419 177.584 -0.229 0.000 1.096 51 A CA -0.014 51.730 52.037 -0.488 0.000 0.778 51 A CB 0.129 18.422 19.000 -1.179 0.000 1.031 51 A HN -0.040 nan 8.150 nan 0.000 0.494 52 D N 0.952 121.275 120.400 -0.128 0.000 2.262 52 D HA 0.138 4.752 4.640 -0.044 0.000 0.212 52 D C 0.068 176.365 176.300 -0.006 0.000 0.964 52 D CA 1.220 55.186 54.000 -0.057 0.000 0.875 52 D CB 0.473 41.247 40.800 -0.043 0.000 0.996 52 D HN 0.282 nan 8.370 nan 0.000 0.497 53 V N 0.928 120.859 119.914 0.029 0.000 2.925 53 V HA 0.294 4.388 4.120 -0.044 0.000 0.311 53 V C -1.380 174.889 176.094 0.292 0.000 1.104 53 V CA -0.952 61.445 62.300 0.161 0.000 0.954 53 V CB 3.084 35.042 31.823 0.226 0.000 1.022 53 V HN -0.079 nan 8.190 nan 0.000 0.427 54 F N 4.744 124.813 119.950 0.199 0.000 2.375 54 F HA 0.577 5.078 4.527 -0.044 0.000 0.361 54 F C -1.117 174.950 175.800 0.446 0.000 1.117 54 F CA -1.680 56.504 58.000 0.307 0.000 1.037 54 F CB 0.919 40.109 39.000 0.316 0.000 1.192 54 F HN 0.519 nan 8.300 nan 0.000 0.452 55 Y N 5.240 125.681 120.300 0.236 0.000 2.353 55 Y HA 0.520 5.044 4.550 -0.044 0.000 0.340 55 Y C -0.344 175.448 175.900 -0.180 0.000 0.972 55 Y CA -0.319 57.818 58.100 0.063 0.000 1.157 55 Y CB 0.995 39.572 38.460 0.194 0.000 1.157 55 Y HN 0.663 nan 8.280 nan 0.000 0.495 56 T N 4.404 118.606 114.554 -0.587 0.000 2.906 56 T HA 0.215 4.539 4.350 -0.044 0.000 0.295 56 T C 0.506 174.864 174.700 -0.570 0.000 1.075 56 T CA -0.596 61.093 62.100 -0.685 0.000 1.005 56 T CB 1.160 69.339 68.868 -1.148 0.000 1.136 56 T HN 0.759 nan 8.240 nan 0.000 0.498 57 E N 2.208 122.160 120.200 -0.414 0.000 2.478 57 E HA 0.042 4.366 4.350 -0.044 0.000 0.194 57 E C 0.234 176.671 176.600 -0.272 0.000 1.045 57 E CA 0.312 56.524 56.400 -0.313 0.000 0.868 57 E CB 0.296 29.862 29.700 -0.225 0.000 0.885 57 E HN 0.448 nan 8.360 nan 0.000 0.505 58 Q N 0.930 120.515 119.800 -0.359 0.000 2.337 58 Q HA 0.201 4.515 4.340 -0.044 0.000 0.260 58 Q C 0.162 175.831 176.000 -0.552 0.000 0.982 58 Q CA 0.002 55.612 55.803 -0.322 0.000 0.734 58 Q CB 1.334 29.938 28.738 -0.224 0.000 1.272 58 Q HN 0.047 nan 8.270 nan 0.000 0.461 59 T N -0.005 114.249 114.554 -0.500 0.000 2.929 59 T HA -0.084 4.240 4.350 -0.044 0.000 0.271 59 T C 1.602 175.844 174.700 -0.764 0.000 1.085 59 T CA 1.008 62.637 62.100 -0.785 0.000 1.125 59 T CB -0.132 68.427 68.868 -0.516 0.000 0.874 59 T HN 0.524 nan 8.240 nan 0.000 0.494 60 A N 2.425 124.991 122.820 -0.424 0.000 1.986 60 A HA -0.112 4.181 4.320 -0.044 0.000 0.220 60 A C 2.695 180.124 177.584 -0.259 0.000 1.171 60 A CA 2.252 54.131 52.037 -0.263 0.000 0.640 60 A CB -1.543 17.378 19.000 -0.132 0.000 0.811 60 A HN 0.760 nan 8.150 nan 0.000 0.451 61 T N -3.766 110.573 114.554 -0.358 0.000 3.051 61 T HA -0.038 4.285 4.350 -0.044 0.000 0.269 61 T C 1.336 175.966 174.700 -0.116 0.000 1.127 61 T CA 1.035 63.009 62.100 -0.210 0.000 1.107 61 T CB -0.547 68.221 68.868 -0.167 0.000 0.898 61 T HN 0.236 nan 8.240 nan 0.000 0.517 62 F N 2.119 121.928 119.950 -0.235 0.000 2.325 62 F HA 0.390 4.891 4.527 -0.044 0.000 0.299 62 F C 2.772 178.505 175.800 -0.111 0.000 1.090 62 F CA -0.560 57.293 58.000 -0.245 0.000 1.392 62 F CB -1.282 37.234 39.000 -0.806 0.000 1.053 62 F HN 0.282 nan 8.300 nan 0.000 0.521 63 A N 0.371 123.225 122.820 0.057 0.000 1.884 63 A HA -0.259 4.035 4.320 -0.044 0.000 0.219 63 A C 2.098 179.757 177.584 0.125 0.000 1.197 63 A CA 2.388 54.496 52.037 0.118 0.000 0.637 63 A CB -1.004 18.038 19.000 0.070 0.000 0.827 63 A HN 0.259 nan 8.150 nan 0.000 0.450 64 D N -0.231 120.226 120.400 0.095 0.000 2.117 64 D HA -0.091 4.522 4.640 -0.044 0.000 0.197 64 D C 1.967 178.329 176.300 0.102 0.000 0.987 64 D CA 1.059 55.110 54.000 0.085 0.000 0.829 64 D CB -0.318 40.520 40.800 0.064 0.000 0.961 64 D HN 0.480 nan 8.370 nan 0.000 0.460 65 L N 0.029 121.335 121.223 0.140 0.000 2.093 65 L HA -0.129 4.184 4.340 -0.044 0.000 0.208 65 L C 2.510 179.465 176.870 0.140 0.000 1.085 65 L CA 0.875 55.803 54.840 0.146 0.000 0.755 65 L CB -0.477 41.712 42.059 0.217 0.000 0.904 65 L HN -0.013 nan 8.230 nan 0.000 0.435 66 S N -0.107 115.700 115.700 0.178 0.000 2.368 66 S HA -0.194 4.250 4.470 -0.044 0.000 0.225 66 S C 1.836 176.506 174.600 0.116 0.000 1.030 66 S CA 1.411 59.713 58.200 0.169 0.000 0.999 66 S CB -0.082 63.271 63.200 0.254 0.000 0.844 66 S HN 0.437 nan 8.310 nan 0.000 0.459 67 E N 0.606 120.872 120.200 0.109 0.000 2.153 67 E HA -0.043 4.281 4.350 -0.044 0.000 0.194 67 E C 1.950 178.586 176.600 0.061 0.000 0.988 67 E CA 1.023 57.470 56.400 0.078 0.000 0.811 67 E CB -0.195 29.548 29.700 0.073 0.000 0.746 67 E HN 0.593 nan 8.360 nan 0.000 0.466 68 A N 0.226 123.084 122.820 0.062 0.000 2.238 68 A HA 0.266 4.560 4.320 -0.044 0.000 0.208 68 A C 1.614 179.223 177.584 0.042 0.000 1.177 68 A CA 0.655 52.720 52.037 0.047 0.000 0.804 68 A CB -0.336 18.691 19.000 0.045 0.000 0.823 68 A HN 0.300 nan 8.150 nan 0.000 0.482 69 G N -0.841 107.989 108.800 0.049 0.000 2.176 69 G HA2 -0.245 3.689 3.960 -0.044 0.000 0.252 69 G HA3 -0.245 3.689 3.960 -0.044 0.000 0.252 69 G C 0.513 175.435 174.900 0.037 0.000 1.024 69 G CA 0.542 45.666 45.100 0.040 0.000 0.755 69 G HN 0.535 nan 8.290 nan 0.000 0.507 70 L N -0.988 120.264 121.223 0.048 0.000 2.607 70 L HA 0.413 4.727 4.340 -0.044 0.000 0.228 70 L C 1.124 178.021 176.870 0.045 0.000 1.123 70 L CA 0.111 54.974 54.840 0.039 0.000 0.890 70 L CB 0.086 42.170 42.059 0.041 0.000 1.103 70 L HN 0.198 nan 8.230 nan 0.000 0.468 71 L N 0.122 121.378 121.223 0.056 0.000 2.334 71 L HA 0.651 4.964 4.340 -0.044 0.000 0.276 71 L C 0.206 177.090 176.870 0.024 0.000 1.014 71 L CA -0.587 54.282 54.840 0.048 0.000 0.815 71 L CB 1.813 43.916 42.059 0.072 0.000 1.268 71 L HN -0.087 nan 8.230 nan 0.000 0.428 72 A N 3.815 126.642 122.820 0.011 0.000 2.316 72 A HA 0.689 4.983 4.320 -0.044 0.000 0.284 72 A C -2.405 175.169 177.584 -0.017 0.000 1.115 72 A CA -1.420 50.616 52.037 -0.001 0.000 0.812 72 A CB -0.015 18.986 19.000 0.001 0.000 1.064 72 A HN 0.417 nan 8.150 nan 0.000 0.489 73 P HA 0.252 nan 4.420 nan 0.000 0.267 73 P C -0.705 176.569 177.300 -0.044 0.000 1.200 73 P CA 0.391 63.465 63.100 -0.044 0.000 0.772 73 P CB 0.357 32.034 31.700 -0.038 0.000 0.855 74 I N 0.406 120.937 120.570 -0.066 0.000 2.707 74 I HA 0.222 4.366 4.170 -0.044 0.000 0.309 74 I C 0.831 176.913 176.117 -0.058 0.000 1.001 74 I CA -0.927 60.338 61.300 -0.058 0.000 1.129 74 I CB 1.602 39.556 38.000 -0.078 0.000 1.308 74 I HN 0.257 nan 8.210 nan 0.000 0.466 75 S N 2.198 117.873 115.700 -0.042 0.000 2.552 75 S HA -0.065 4.379 4.470 -0.044 0.000 0.289 75 S C 1.095 175.661 174.600 -0.055 0.000 1.304 75 S CA -0.126 58.051 58.200 -0.039 0.000 1.063 75 S CB 0.540 63.727 63.200 -0.023 0.000 0.848 75 S HN 0.696 nan 8.310 nan 0.000 0.499 76 E N 3.529 123.696 120.200 -0.056 0.000 2.204 76 E HA -0.162 4.162 4.350 -0.044 0.000 0.195 76 E C 1.566 178.131 176.600 -0.057 0.000 0.990 76 E CA 1.579 57.940 56.400 -0.065 0.000 0.821 76 E CB -0.114 29.551 29.700 -0.058 0.000 0.750 76 E HN 0.719 nan 8.360 nan 0.000 0.477 77 Q N -0.171 119.603 119.800 -0.043 0.000 2.172 77 Q HA -0.042 4.272 4.340 -0.044 0.000 0.200 77 Q C 2.171 178.146 176.000 -0.040 0.000 0.964 77 Q CA 1.789 57.570 55.803 -0.036 0.000 0.855 77 Q CB -0.667 28.056 28.738 -0.024 0.000 0.918 77 Q HN 0.330 nan 8.270 nan 0.000 0.444 78 T N 1.680 116.209 114.554 -0.042 0.000 2.737 78 T HA -0.016 4.308 4.350 -0.044 0.000 0.265 78 T C 2.062 176.724 174.700 -0.063 0.000 1.038 78 T CA 0.726 62.798 62.100 -0.046 0.000 1.144 78 T CB -0.201 68.644 68.868 -0.040 0.000 0.866 78 T HN 0.149 nan 8.240 nan 0.000 0.434 79 I N 1.148 121.671 120.570 -0.078 0.000 2.208 79 I HA -0.202 3.942 4.170 -0.044 0.000 0.245 79 I C 2.751 178.813 176.117 -0.092 0.000 1.097 79 I CA 1.098 62.336 61.300 -0.103 0.000 1.363 79 I CB -0.267 37.650 38.000 -0.138 0.000 1.051 79 I HN 0.151 nan 8.210 nan 0.000 0.413 80 Q N 0.244 119.999 119.800 -0.076 0.000 2.291 80 Q HA -0.192 4.121 4.340 -0.044 0.000 0.206 80 Q C 2.133 178.099 176.000 -0.056 0.000 0.976 80 Q CA 1.029 56.793 55.803 -0.064 0.000 0.875 80 Q CB -0.253 28.454 28.738 -0.052 0.000 0.927 80 Q HN 0.534 nan 8.270 nan 0.000 0.450 81 Q N -0.529 119.238 119.800 -0.056 0.000 2.181 81 Q HA -0.082 4.232 4.340 -0.044 0.000 0.205 81 Q C 1.636 177.601 176.000 -0.058 0.000 0.980 81 Q CA 1.833 57.604 55.803 -0.053 0.000 0.862 81 Q CB -0.349 28.355 28.738 -0.057 0.000 0.905 81 Q HN 0.573 nan 8.270 nan 0.000 0.429 82 T N -3.988 110.524 114.554 -0.069 0.000 3.084 82 T HA 0.516 4.840 4.350 -0.044 0.000 0.270 82 T C 0.747 175.389 174.700 -0.098 0.000 1.008 82 T CA 0.216 62.266 62.100 -0.082 0.000 0.900 82 T CB 0.342 69.163 68.868 -0.077 0.000 1.084 82 T HN 0.121 nan 8.240 nan 0.000 0.538 83 A N 1.956 124.726 122.820 -0.082 0.000 3.074 83 A HA 0.317 4.610 4.320 -0.044 0.000 0.251 83 A C 0.708 178.262 177.584 -0.050 0.000 1.695 83 A CA -0.504 51.483 52.037 -0.082 0.000 1.343 83 A CB -0.548 18.403 19.000 -0.081 0.000 1.078 83 A HN 0.614 nan 8.150 nan 0.000 0.644 84 Q N 0.659 120.432 119.800 -0.044 0.000 2.492 84 Q HA 0.351 4.664 4.340 -0.044 0.000 0.238 84 Q C 0.681 176.725 176.000 0.073 0.000 1.045 84 Q CA 0.116 55.939 55.803 0.033 0.000 0.934 84 Q CB 0.338 29.132 28.738 0.093 0.000 1.276 84 Q HN 0.563 nan 8.270 nan 0.000 0.521 85 K N 0.406 120.868 120.400 0.104 0.000 2.472 85 K HA 0.283 4.577 4.320 -0.044 0.000 0.280 85 K C 0.948 177.651 176.600 0.171 0.000 1.028 85 K CA 0.525 56.866 56.287 0.091 0.000 1.045 85 K CB -0.660 31.874 32.500 0.056 0.000 0.902 85 K HN 0.889 nan 8.250 nan 0.000 0.478 86 G N 0.218 109.086 108.800 0.114 0.000 2.194 86 G HA2 -0.190 3.743 3.960 -0.044 0.000 0.236 86 G HA3 -0.190 3.743 3.960 -0.044 0.000 0.236 86 G C 0.250 175.224 174.900 0.123 0.000 0.987 86 G CA 0.034 45.225 45.100 0.151 0.000 0.635 86 G HN 1.262 nan 8.290 nan 0.000 0.520 87 V N 3.065 122.989 119.914 0.016 0.000 2.488 87 V HA 0.425 4.519 4.120 -0.044 0.000 0.277 87 V C -1.341 174.590 176.094 -0.270 0.000 1.046 87 V CA -1.246 60.903 62.300 -0.252 0.000 0.986 87 V CB 1.170 32.850 31.823 -0.239 0.000 0.989 87 V HN 0.172 nan 8.190 nan 0.000 0.475 88 P HA 0.195 nan 4.420 nan 0.000 0.265 88 P C -0.801 176.435 177.300 -0.106 0.000 1.193 88 P CA 0.181 63.202 63.100 -0.133 0.000 0.765 88 P CB 0.386 32.078 31.700 -0.014 0.000 0.823 89 L N 1.686 122.805 121.223 -0.173 0.000 2.365 89 L HA 0.610 4.924 4.340 -0.044 0.000 0.273 89 L C 0.362 176.854 176.870 -0.629 0.000 1.000 89 L CA -1.348 53.243 54.840 -0.414 0.000 0.819 89 L CB 1.934 43.832 42.059 -0.268 0.000 1.284 89 L HN 0.310 nan 8.230 nan 0.000 0.418 90 A N 4.233 126.308 122.820 -1.242 0.000 2.484 90 A HA 0.326 4.619 4.320 -0.044 0.000 0.268 90 A C -1.405 175.896 177.584 -0.472 0.000 1.114 90 A CA -1.003 50.349 52.037 -1.142 0.000 0.780 90 A CB -0.207 17.759 19.000 -1.724 0.000 1.061 90 A HN 0.614 nan 8.150 nan 0.000 0.505 91 P HA -0.141 nan 4.420 nan 0.000 0.219 91 P C 0.617 177.845 177.300 -0.121 0.000 1.146 91 P CA 1.356 64.381 63.100 -0.126 0.000 0.808 91 P CB 0.187 31.863 31.700 -0.040 0.000 0.779 92 K N -0.178 120.149 120.400 -0.122 0.000 2.417 92 K HA 0.112 4.405 4.320 -0.044 0.000 0.196 92 K C 0.440 176.954 176.600 -0.143 0.000 1.023 92 K CA -0.165 56.066 56.287 -0.094 0.000 1.122 92 K CB -0.012 32.467 32.500 -0.035 0.000 0.850 92 K HN -0.016 nan 8.250 nan 0.000 0.521 93 K N 1.377 121.634 120.400 -0.239 0.000 3.016 93 K HA -0.168 4.126 4.320 -0.044 0.000 0.262 93 K C -0.500 175.959 176.600 -0.235 0.000 1.043 93 K CA 1.257 57.386 56.287 -0.263 0.000 0.761 93 K CB -1.300 31.097 32.500 -0.171 0.000 1.230 93 K HN 0.423 nan 8.250 nan 0.000 0.485 94 D N -0.360 119.887 120.400 -0.256 0.000 2.501 94 D HA 0.065 4.678 4.640 -0.044 0.000 0.226 94 D C 0.430 176.678 176.300 -0.085 0.000 1.198 94 D CA -0.325 53.600 54.000 -0.125 0.000 0.830 94 D CB -0.144 40.642 40.800 -0.024 0.000 1.014 94 D HN 0.456 nan 8.370 nan 0.000 0.496 95 W N -0.648 120.503 121.300 -0.248 0.000 2.989 95 W HA 0.606 5.239 4.660 -0.044 0.000 0.344 95 W C -2.231 174.152 176.519 -0.227 0.000 1.233 95 W CA -1.322 55.770 57.345 -0.422 0.000 1.187 95 W CB 0.468 29.382 29.460 -0.910 0.000 1.443 95 W HN -0.184 nan 8.180 nan 0.000 0.573 96 I N 2.072 122.773 120.570 0.218 0.000 2.607 96 I HA 0.627 4.771 4.170 -0.044 0.000 0.290 96 I C -0.523 175.801 176.117 0.345 0.000 1.129 96 I CA -0.585 60.803 61.300 0.146 0.000 1.042 96 I CB 1.850 39.852 38.000 0.005 0.000 1.242 96 I HN 0.653 nan 8.210 nan 0.000 0.421 97 A N 7.100 130.098 122.820 0.298 0.000 2.366 97 A HA 0.528 4.822 4.320 -0.044 0.000 0.272 97 A C 0.090 177.733 177.584 0.098 0.000 1.135 97 A CA -0.192 51.988 52.037 0.237 0.000 0.804 97 A CB 0.594 19.689 19.000 0.158 0.000 1.064 97 A HN 0.906 nan 8.150 nan 0.000 0.499 98 L N 1.619 122.896 121.223 0.090 0.000 2.624 98 L HA 0.203 4.517 4.340 -0.044 0.000 0.222 98 L C 0.916 177.795 176.870 0.015 0.000 1.046 98 L CA 0.869 55.728 54.840 0.032 0.000 0.872 98 L CB 0.225 42.309 42.059 0.041 0.000 1.190 98 L HN 0.867 nan 8.230 nan 0.000 0.487 99 S N -1.387 114.336 115.700 0.039 0.000 2.643 99 S HA 0.799 5.243 4.470 -0.044 0.000 0.270 99 S C -0.663 173.961 174.600 0.040 0.000 1.166 99 S CA -0.252 57.965 58.200 0.027 0.000 0.815 99 S CB 2.005 65.198 63.200 -0.011 0.000 1.139 99 S HN 0.054 nan 8.310 nan 0.000 0.472 100 G N -0.129 108.692 108.800 0.035 0.000 2.660 100 G HA2 0.716 4.649 3.960 -0.044 0.000 0.294 100 G HA3 0.716 4.649 3.960 -0.044 0.000 0.294 100 G C -1.707 173.260 174.900 0.112 0.000 1.369 100 G CA -1.040 44.022 45.100 -0.063 0.000 0.912 100 G HN 0.753 nan 8.290 nan 0.000 0.479 101 R N -0.160 120.372 120.500 0.053 0.000 2.740 101 R HA 0.739 5.053 4.340 -0.044 0.000 0.282 101 R C -0.748 175.664 176.300 0.186 0.000 0.969 101 R CA -0.785 55.458 56.100 0.238 0.000 0.918 101 R CB 2.310 32.751 30.300 0.236 0.000 1.175 101 R HN 0.485 nan 8.270 nan 0.000 0.464 102 S N 1.187 117.073 115.700 0.309 0.000 2.500 102 S HA 0.395 4.838 4.470 -0.044 0.000 0.301 102 S C -0.390 174.294 174.600 0.141 0.000 1.092 102 S CA -0.910 57.396 58.200 0.176 0.000 1.030 102 S CB 0.781 64.112 63.200 0.219 0.000 1.031 102 S HN 0.372 nan 8.310 nan 0.000 0.483 103 R N 1.958 122.485 120.500 0.046 0.000 2.698 103 R HA 0.348 4.662 4.340 -0.044 0.000 0.266 103 R C -0.235 176.016 176.300 -0.082 0.000 1.026 103 R CA -0.016 56.075 56.100 -0.014 0.000 1.102 103 R CB 0.272 30.544 30.300 -0.047 0.000 0.978 103 R HN 0.475 nan 8.270 nan 0.000 0.436 104 V N 1.601 121.412 119.914 -0.171 0.000 3.216 104 V HA 0.353 4.446 4.120 -0.044 0.000 0.302 104 V C -1.210 174.703 176.094 -0.302 0.000 1.286 104 V CA -0.833 61.243 62.300 -0.373 0.000 1.048 104 V CB 2.952 34.448 31.823 -0.544 0.000 1.081 104 V HN 0.399 nan 8.190 nan 0.000 0.442 105 V N 4.013 123.730 119.914 -0.328 0.000 2.347 105 V HA 0.496 4.590 4.120 -0.044 0.000 0.280 105 V C -0.034 175.966 176.094 -0.157 0.000 1.021 105 V CA -0.555 61.592 62.300 -0.256 0.000 0.847 105 V CB 1.399 33.052 31.823 -0.282 0.000 0.990 105 V HN 0.654 nan 8.190 nan 0.000 0.444 106 V N 7.712 127.540 119.914 -0.143 0.000 2.509 106 V HA 0.714 4.808 4.120 -0.044 0.000 0.284 106 V C -0.815 175.297 176.094 0.031 0.000 1.047 106 V CA -0.159 62.062 62.300 -0.132 0.000 0.952 106 V CB 1.344 33.089 31.823 -0.130 0.000 0.988 106 V HN 0.884 nan 8.190 nan 0.000 0.469 107 Y N 2.767 123.016 120.300 -0.084 0.000 2.562 107 Y HA 0.605 5.134 4.550 -0.036 0.000 0.345 107 Y C -0.748 175.183 175.900 0.051 0.000 1.045 107 Y CA -1.756 56.353 58.100 0.014 0.000 1.028 107 Y CB 1.253 39.750 38.460 0.061 0.000 1.297 107 Y HN 0.551 nan 8.280 nan 0.000 0.463 108 D N 2.433 122.935 120.400 0.169 0.000 2.344 108 D HA 0.005 4.618 4.640 -0.044 0.000 0.253 108 D C 0.958 177.426 176.300 0.280 0.000 1.255 108 D CA 0.182 54.269 54.000 0.145 0.000 0.894 108 D CB 0.313 41.205 40.800 0.155 0.000 1.067 108 D HN 0.852 nan 8.370 nan 0.000 0.492 109 H N 1.825 120.891 119.070 -0.006 0.000 2.563 109 H HA -0.052 4.478 4.556 -0.043 0.000 0.272 109 H C 1.057 176.461 175.328 0.127 0.000 1.005 109 H CA 1.187 57.314 56.048 0.133 0.000 1.171 109 H CB -0.752 29.032 29.762 0.036 0.000 1.351 109 H HN 0.320 nan 8.280 nan 0.000 0.602 110 T N -2.816 111.780 114.554 0.070 0.000 3.086 110 T HA 0.205 4.529 4.350 -0.044 0.000 0.250 110 T C 1.336 176.056 174.700 0.033 0.000 1.074 110 T CA -0.159 61.918 62.100 -0.038 0.000 0.988 110 T CB 0.238 69.092 68.868 -0.024 0.000 0.988 110 T HN 0.357 nan 8.240 nan 0.000 0.530 111 K N -0.079 120.380 120.400 0.098 0.000 2.424 111 K HA 0.432 4.726 4.320 -0.044 0.000 0.198 111 K C 0.119 176.774 176.600 0.092 0.000 1.190 111 K CA 0.150 56.487 56.287 0.083 0.000 0.935 111 K CB 0.776 33.332 32.500 0.093 0.000 1.087 111 K HN 0.281 nan 8.250 nan 0.000 0.524 112 L N 0.685 122.013 121.223 0.175 0.000 2.350 112 L HA 0.383 4.696 4.340 -0.044 0.000 0.260 112 L C -0.187 176.793 176.870 0.182 0.000 1.015 112 L CA -0.902 54.020 54.840 0.137 0.000 0.821 112 L CB 2.066 44.210 42.059 0.142 0.000 1.370 112 L HN -0.002 nan 8.230 nan 0.000 0.416 113 S N -1.535 114.183 115.700 0.029 0.000 2.751 113 S HA 0.386 4.830 4.470 -0.044 0.000 0.310 113 S C 0.413 174.886 174.600 -0.212 0.000 1.128 113 S CA -0.800 57.415 58.200 0.025 0.000 0.931 113 S CB 1.677 64.904 63.200 0.045 0.000 1.177 113 S HN 0.675 nan 8.310 nan 0.000 0.530 114 E N 0.498 120.608 120.200 -0.149 0.000 2.267 114 E HA -0.140 4.184 4.350 -0.044 0.000 0.197 114 E C 2.335 178.819 176.600 -0.194 0.000 0.998 114 E CA 1.338 57.606 56.400 -0.221 0.000 0.830 114 E CB -0.530 29.192 29.700 0.037 0.000 0.751 114 E HN 0.783 nan 8.360 nan 0.000 0.491 115 K N 1.448 121.789 120.400 -0.099 0.000 2.209 115 K HA -0.173 4.121 4.320 -0.044 0.000 0.204 115 K C 1.462 178.002 176.600 -0.101 0.000 1.048 115 K CA 1.756 57.999 56.287 -0.074 0.000 0.940 115 K CB -0.486 31.991 32.500 -0.038 0.000 0.729 115 K HN 0.088 nan 8.250 nan 0.000 0.451 116 D N -0.452 119.872 120.400 -0.126 0.000 2.347 116 D HA 0.042 4.655 4.640 -0.044 0.000 0.213 116 D C 0.450 176.734 176.300 -0.026 0.000 0.985 116 D CA 0.166 54.110 54.000 -0.094 0.000 0.879 116 D CB 0.083 40.830 40.800 -0.088 0.000 0.919 116 D HN 0.325 nan 8.370 nan 0.000 0.526 117 M N 0.977 120.449 119.600 -0.214 0.000 2.227 117 M HA 0.146 4.600 4.480 -0.044 0.000 0.316 117 M C 0.655 176.797 176.300 -0.264 0.000 1.144 117 M CA 0.023 55.121 55.300 -0.337 0.000 1.121 117 M CB 0.819 32.699 32.600 -1.200 0.000 1.440 117 M HN -0.230 nan 8.290 nan 0.000 0.473 118 E N 0.827 120.850 120.200 -0.295 0.000 2.214 118 E HA 0.258 4.582 4.350 -0.044 0.000 0.274 118 E C 0.036 176.683 176.600 0.078 0.000 0.977 118 E CA -0.378 55.885 56.400 -0.228 0.000 0.827 118 E CB 1.265 30.573 29.700 -0.653 0.000 1.130 118 E HN 0.409 nan 8.360 nan 0.000 0.394 119 K N 0.160 120.630 120.400 0.116 0.000 2.366 119 K HA 0.020 4.314 4.320 -0.044 0.000 0.198 119 K C 0.719 177.500 176.600 0.300 0.000 1.044 119 K CA 0.368 56.819 56.287 0.272 0.000 0.973 119 K CB 0.387 32.978 32.500 0.153 0.000 0.767 119 K HN 0.240 nan 8.250 nan 0.000 0.475 120 S N -0.984 114.812 115.700 0.160 0.000 2.536 120 S HA 0.177 4.621 4.470 -0.044 0.000 0.287 120 S C 0.583 175.268 174.600 0.141 0.000 1.101 120 S CA -0.874 57.404 58.200 0.131 0.000 0.950 120 S CB 1.769 65.017 63.200 0.080 0.000 1.056 120 S HN -0.074 nan 8.310 nan 0.000 0.481 121 V N 5.943 125.941 119.914 0.139 0.000 2.594 121 V HA -0.061 4.033 4.120 -0.044 0.000 0.253 121 V C 1.914 178.184 176.094 0.294 0.000 1.069 121 V CA 1.949 64.394 62.300 0.242 0.000 1.082 121 V CB -0.775 31.046 31.823 -0.004 0.000 0.680 121 V HN 0.888 nan 8.190 nan 0.000 0.469 122 L N -0.169 121.107 121.223 0.088 0.000 2.127 122 L HA -0.194 4.120 4.340 -0.044 0.000 0.211 122 L C 2.112 179.132 176.870 0.250 0.000 1.089 122 L CA 1.905 56.853 54.840 0.180 0.000 0.757 122 L CB -0.679 41.410 42.059 0.050 0.000 0.899 122 L HN 0.355 nan 8.230 nan 0.000 0.434 123 D N -1.435 119.022 120.400 0.094 0.000 2.347 123 D HA -0.111 4.502 4.640 -0.044 0.000 0.215 123 D C 1.822 178.055 176.300 -0.111 0.000 0.976 123 D CA 0.762 54.757 54.000 -0.008 0.000 0.884 123 D CB -0.011 40.742 40.800 -0.080 0.000 0.915 123 D HN 0.315 nan 8.370 nan 0.000 0.526 124 Y N 0.658 120.900 120.300 -0.097 0.000 2.509 124 Y HA 0.094 4.618 4.550 -0.043 0.000 0.293 124 Y C 1.921 177.721 175.900 -0.167 0.000 1.133 124 Y CA 0.514 58.348 58.100 -0.444 0.000 1.283 124 Y CB -0.030 38.133 38.460 -0.496 0.000 1.001 124 Y HN -0.094 nan 8.280 nan 0.000 0.555 125 A N 0.373 123.238 122.820 0.075 0.000 2.734 125 A HA 0.289 4.582 4.320 -0.044 0.000 0.279 125 A C 0.585 178.192 177.584 0.038 0.000 1.386 125 A CA 0.231 52.233 52.037 -0.059 0.000 0.987 125 A CB -1.152 17.672 19.000 -0.293 0.000 1.041 125 A HN 0.234 nan 8.150 nan 0.000 0.569 126 T N -5.237 109.400 114.554 0.139 0.000 2.930 126 T HA 0.561 4.884 4.350 -0.044 0.000 0.290 126 T C -2.415 172.374 174.700 0.147 0.000 1.052 126 T CA -1.869 60.309 62.100 0.129 0.000 1.017 126 T CB 1.664 70.612 68.868 0.132 0.000 1.137 126 T HN -0.104 nan 8.240 nan 0.000 0.511 127 P HA 0.005 nan 4.420 nan 0.000 0.221 127 P C 1.696 179.006 177.300 0.016 0.000 1.145 127 P CA 1.654 64.781 63.100 0.046 0.000 0.795 127 P CB -0.296 31.414 31.700 0.017 0.000 0.775 128 K N -1.126 119.272 120.400 -0.002 0.000 2.152 128 K HA -0.153 4.141 4.320 -0.044 0.000 0.206 128 K C 1.438 177.819 176.600 -0.365 0.000 1.048 128 K CA 1.476 57.654 56.287 -0.180 0.000 0.933 128 K CB -2.003 30.368 32.500 -0.216 0.000 0.721 128 K HN 0.321 nan 8.250 nan 0.000 0.447 129 W N 1.106 122.408 121.300 0.003 0.000 3.223 129 W HA 0.300 4.947 4.660 -0.023 0.000 0.389 129 W C 0.383 176.924 176.519 0.037 0.000 1.118 129 W CA -0.679 56.689 57.345 0.039 0.000 1.902 129 W CB 0.246 29.758 29.460 0.085 0.000 1.094 129 W HN 0.060 nan 8.180 nan 0.000 0.666 130 K N 0.791 121.270 120.400 0.130 0.000 2.453 130 K HA 0.216 4.510 4.320 -0.044 0.000 0.280 130 K C 1.372 178.025 176.600 0.088 0.000 1.045 130 K CA 1.221 57.564 56.287 0.093 0.000 1.059 130 K CB 0.131 32.654 32.500 0.037 0.000 0.901 130 K HN 0.285 nan 8.250 nan 0.000 0.475 131 G N 2.119 110.981 108.800 0.103 0.000 2.175 131 G HA2 -0.361 3.572 3.960 -0.044 0.000 0.265 131 G HA3 -0.361 3.572 3.960 -0.044 0.000 0.265 131 G C 0.519 175.503 174.900 0.139 0.000 0.979 131 G CA 0.829 45.986 45.100 0.094 0.000 0.663 131 G HN 0.778 nan 8.290 nan 0.000 0.533 132 K N -1.449 119.082 120.400 0.218 0.000 2.477 132 K HA 0.769 5.062 4.320 -0.044 0.000 0.208 132 K C 0.214 177.084 176.600 0.450 0.000 1.117 132 K CA 0.715 57.178 56.287 0.293 0.000 1.039 132 K CB 0.674 33.306 32.500 0.221 0.000 0.937 132 K HN 1.112 nan 8.250 nan 0.000 0.570 133 I N 1.016 121.811 120.570 0.376 0.000 2.439 133 I HA 0.626 4.769 4.170 -0.044 0.000 0.285 133 I C 0.201 176.476 176.117 0.263 0.000 1.021 133 I CA -1.347 60.119 61.300 0.276 0.000 1.091 133 I CB 1.597 39.702 38.000 0.175 0.000 1.242 133 I HN 0.133 nan 8.210 nan 0.000 0.439 134 G N 6.660 115.613 108.800 0.255 0.000 2.444 134 G HA2 0.484 4.418 3.960 -0.044 0.000 0.268 134 G HA3 0.484 4.418 3.960 -0.044 0.000 0.268 134 G C -1.440 173.643 174.900 0.305 0.000 1.203 134 G CA -0.177 45.130 45.100 0.346 0.000 0.835 134 G HN 0.725 nan 8.290 nan 0.000 0.543 135 Y N -1.506 118.860 120.300 0.109 0.000 2.609 135 Y HA 0.634 5.156 4.550 -0.045 0.000 0.336 135 Y C -1.083 174.778 175.900 -0.065 0.000 1.129 135 Y CA -1.770 56.346 58.100 0.026 0.000 1.040 135 Y CB 1.501 39.962 38.460 0.001 0.000 1.310 135 Y HN 0.386 nan 8.280 nan 0.000 0.460 136 V N 2.586 122.426 119.914 -0.124 0.000 2.320 136 V HA 0.185 4.278 4.120 -0.044 0.000 0.268 136 V C 0.771 176.553 176.094 -0.521 0.000 1.021 136 V CA 0.109 62.246 62.300 -0.271 0.000 0.813 136 V CB 0.174 31.929 31.823 -0.113 0.000 1.054 136 V HN 1.020 nan 8.190 nan 0.000 0.444 137 S N 1.722 116.995 115.700 -0.712 0.000 2.442 137 S HA -0.178 4.266 4.470 -0.044 0.000 0.236 137 S C 1.800 176.144 174.600 -0.427 0.000 1.007 137 S CA 1.577 59.193 58.200 -0.973 0.000 0.965 137 S CB -0.376 62.548 63.200 -0.459 0.000 0.773 137 S HN 0.852 nan 8.310 nan 0.000 0.504 138 T N 0.060 114.471 114.554 -0.238 0.000 3.081 138 T HA 0.167 4.491 4.350 -0.044 0.000 0.255 138 T C 0.949 175.643 174.700 -0.010 0.000 1.113 138 T CA 0.275 62.323 62.100 -0.087 0.000 1.082 138 T CB -0.509 68.315 68.868 -0.074 0.000 0.939 138 T HN 0.553 nan 8.240 nan 0.000 0.506 139 S N 0.392 116.094 115.700 0.004 0.000 2.592 139 S HA 0.535 4.979 4.470 -0.044 0.000 0.271 139 S C 1.710 176.405 174.600 0.158 0.000 1.326 139 S CA -0.225 58.025 58.200 0.083 0.000 1.024 139 S CB 1.126 64.375 63.200 0.082 0.000 0.921 139 S HN 0.290 nan 8.310 nan 0.000 0.527 140 G N 1.411 110.291 108.800 0.134 0.000 2.422 140 G HA2 0.008 3.942 3.960 -0.044 0.000 0.218 140 G HA3 0.008 3.942 3.960 -0.044 0.000 0.218 140 G C 1.461 176.447 174.900 0.144 0.000 1.146 140 G CA 0.637 45.812 45.100 0.126 0.000 0.769 140 G HN 1.120 nan 8.290 nan 0.000 0.547 141 A N 0.019 122.938 122.820 0.165 0.000 2.016 141 A HA 0.230 4.523 4.320 -0.044 0.000 0.217 141 A C 2.069 179.751 177.584 0.164 0.000 1.162 141 A CA 1.072 53.196 52.037 0.145 0.000 0.662 141 A CB -0.414 18.679 19.000 0.156 0.000 0.812 141 A HN 0.370 nan 8.150 nan 0.000 0.450 142 F N 0.004 120.006 119.950 0.086 0.000 2.134 142 F HA -0.145 4.355 4.527 -0.045 0.000 0.299 142 F C 1.809 177.680 175.800 0.118 0.000 1.097 142 F CA 1.685 59.761 58.000 0.127 0.000 1.264 142 F CB -0.093 38.990 39.000 0.139 0.000 1.001 142 F HN 0.218 nan 8.300 nan 0.000 0.479 143 L N 0.634 122.034 121.223 0.294 0.000 2.056 143 L HA -0.160 4.153 4.340 -0.044 0.000 0.207 143 L C 2.305 179.200 176.870 0.041 0.000 1.078 143 L CA 1.727 56.671 54.840 0.174 0.000 0.749 143 L CB -0.874 41.281 42.059 0.160 0.000 0.901 143 L HN 0.058 nan 8.230 nan 0.000 0.433 144 E N -0.650 119.571 120.200 0.036 0.000 2.110 144 E HA -0.293 4.031 4.350 -0.044 0.000 0.193 144 E C 2.087 178.644 176.600 -0.071 0.000 0.988 144 E CA 1.249 57.646 56.400 -0.005 0.000 0.804 144 E CB -0.215 29.492 29.700 0.012 0.000 0.745 144 E HN 0.561 nan 8.360 nan 0.000 0.458 145 Q N 0.899 120.624 119.800 -0.125 0.000 2.084 145 Q HA -0.103 4.210 4.340 -0.044 0.000 0.202 145 Q C 2.145 177.945 176.000 -0.333 0.000 0.978 145 Q CA 1.299 56.948 55.803 -0.257 0.000 0.844 145 Q CB -0.206 28.332 28.738 -0.333 0.000 0.898 145 Q HN 0.102 nan 8.270 nan 0.000 0.426 146 V N -0.588 119.162 119.914 -0.274 0.000 2.307 146 V HA -0.224 3.870 4.120 -0.044 0.000 0.245 146 V C 2.289 178.305 176.094 -0.130 0.000 1.045 146 V CA 1.533 63.716 62.300 -0.195 0.000 1.024 146 V CB -0.636 31.144 31.823 -0.072 0.000 0.651 146 V HN 0.259 nan 8.190 nan 0.000 0.449 147 V N 0.520 120.386 119.914 -0.080 0.000 2.282 147 V HA -0.320 3.774 4.120 -0.044 0.000 0.249 147 V C 2.757 178.820 176.094 -0.052 0.000 1.057 147 V CA 2.263 64.542 62.300 -0.034 0.000 1.032 147 V CB -1.255 30.565 31.823 -0.005 0.000 0.645 147 V HN 0.569 nan 8.190 nan 0.000 0.447 148 A N -0.477 122.289 122.820 -0.089 0.000 1.908 148 A HA -0.192 4.101 4.320 -0.044 0.000 0.218 148 A C 2.241 179.749 177.584 -0.127 0.000 1.181 148 A CA 2.012 53.991 52.037 -0.097 0.000 0.627 148 A CB -0.572 18.357 19.000 -0.118 0.000 0.818 148 A HN 0.505 nan 8.150 nan 0.000 0.445 149 L N -0.672 120.431 121.223 -0.200 0.000 2.017 149 L HA -0.180 4.133 4.340 -0.044 0.000 0.208 149 L C 2.933 179.736 176.870 -0.111 0.000 1.073 149 L CA 1.561 56.270 54.840 -0.219 0.000 0.745 149 L CB -0.491 41.357 42.059 -0.352 0.000 0.894 149 L HN 0.344 nan 8.230 nan 0.000 0.432 150 S N -0.321 115.339 115.700 -0.067 0.000 2.359 150 S HA -0.227 4.217 4.470 -0.044 0.000 0.224 150 S C 1.947 176.555 174.600 0.014 0.000 1.035 150 S CA 1.475 59.679 58.200 0.008 0.000 1.018 150 S CB -0.144 63.099 63.200 0.072 0.000 0.876 150 S HN 0.337 nan 8.310 nan 0.000 0.448 151 K N 0.395 120.795 120.400 -0.000 0.000 2.057 151 K HA 0.053 4.347 4.320 -0.044 0.000 0.206 151 K C 2.164 178.757 176.600 -0.011 0.000 1.050 151 K CA 1.277 57.565 56.287 0.002 0.000 0.935 151 K CB -0.179 32.322 32.500 0.002 0.000 0.715 151 K HN 0.350 nan 8.250 nan 0.000 0.439 152 M N -0.035 119.545 119.600 -0.032 0.000 2.287 152 M HA -0.039 4.414 4.480 -0.044 0.000 0.266 152 M C 1.235 177.516 176.300 -0.031 0.000 1.079 152 M CA 1.198 56.477 55.300 -0.035 0.000 1.146 152 M CB 0.449 33.016 32.600 -0.056 0.000 1.374 152 M HN -0.122 nan 8.290 nan 0.000 0.435 153 K N -0.239 120.138 120.400 -0.039 0.000 2.481 153 K HA 0.379 4.673 4.320 -0.044 0.000 0.210 153 K C 0.417 177.010 176.600 -0.011 0.000 1.161 153 K CA 0.539 56.808 56.287 -0.030 0.000 1.023 153 K CB 1.206 33.675 32.500 -0.053 0.000 0.971 153 K HN 0.363 nan 8.250 nan 0.000 0.577 154 G N 1.950 110.750 108.800 -0.001 0.000 2.746 154 G HA2 -0.210 3.724 3.960 -0.044 0.000 0.685 154 G HA3 -0.210 3.724 3.960 -0.044 0.000 0.685 154 G C -0.145 174.777 174.900 0.036 0.000 1.350 154 G CA -0.174 44.939 45.100 0.022 0.000 0.837 154 G HN 0.004 nan 8.290 nan 0.000 0.564 155 D N 0.646 121.088 120.400 0.069 0.000 2.144 155 D HA 0.034 4.648 4.640 -0.044 0.000 0.200 155 D C 2.815 179.153 176.300 0.065 0.000 0.978 155 D CA 2.661 56.717 54.000 0.093 0.000 0.833 155 D CB -0.248 40.641 40.800 0.149 0.000 0.961 155 D HN 0.917 nan 8.370 nan 0.000 0.470 156 K N 0.736 121.168 120.400 0.054 0.000 2.057 156 K HA -0.081 4.212 4.320 -0.044 0.000 0.207 156 K C 2.296 178.926 176.600 0.050 0.000 1.049 156 K CA 1.270 57.586 56.287 0.048 0.000 0.931 156 K CB -1.149 31.373 32.500 0.038 0.000 0.714 156 K HN 0.107 nan 8.250 nan 0.000 0.440 157 V N 0.635 120.573 119.914 0.040 0.000 2.379 157 V HA -0.118 3.975 4.120 -0.044 0.000 0.245 157 V C 2.908 179.040 176.094 0.063 0.000 1.044 157 V CA 1.701 64.025 62.300 0.040 0.000 1.036 157 V CB -0.453 31.374 31.823 0.007 0.000 0.664 157 V HN 0.680 nan 8.190 nan 0.000 0.453 158 A N -0.128 122.716 122.820 0.039 0.000 1.873 158 A HA -0.180 4.114 4.320 -0.044 0.000 0.215 158 A C 2.143 179.815 177.584 0.146 0.000 1.186 158 A CA 2.007 54.080 52.037 0.060 0.000 0.616 158 A CB -0.583 18.415 19.000 -0.003 0.000 0.823 158 A HN 0.439 nan 8.150 nan 0.000 0.442 159 L N 0.659 121.938 121.223 0.093 0.000 2.046 159 L HA -0.161 4.153 4.340 -0.044 0.000 0.208 159 L C 1.971 178.896 176.870 0.092 0.000 1.077 159 L CA 2.638 57.527 54.840 0.082 0.000 0.747 159 L CB -0.999 41.094 42.059 0.056 0.000 0.896 159 L HN 0.509 nan 8.230 nan 0.000 0.432 160 N N -1.419 117.339 118.700 0.097 0.000 2.149 160 N HA -0.302 4.411 4.740 -0.044 0.000 0.188 160 N C 1.712 177.298 175.510 0.127 0.000 1.019 160 N CA 1.739 54.844 53.050 0.091 0.000 0.857 160 N CB -0.483 38.054 38.487 0.083 0.000 0.997 160 N HN 0.568 nan 8.380 nan 0.000 0.426 161 W N 0.691 121.972 121.300 -0.032 0.000 2.381 161 W HA 0.037 4.668 4.660 -0.047 0.000 0.301 161 W C 1.668 178.152 176.519 -0.058 0.000 1.205 161 W CA 1.062 58.379 57.345 -0.047 0.000 1.285 161 W CB -0.363 29.057 29.460 -0.067 0.000 1.133 161 W HN 0.076 nan 8.180 nan 0.000 0.521 162 L N 0.561 121.815 121.223 0.052 0.000 2.056 162 L HA -0.194 4.120 4.340 -0.044 0.000 0.207 162 L C 2.536 179.309 176.870 -0.161 0.000 1.078 162 L CA 1.524 56.295 54.840 -0.114 0.000 0.749 162 L CB -0.872 41.228 42.059 0.069 0.000 0.901 162 L HN -0.131 nan 8.230 nan 0.000 0.433 163 K N 0.058 120.416 120.400 -0.070 0.000 2.103 163 K HA -0.135 4.159 4.320 -0.044 0.000 0.207 163 K C 2.146 178.682 176.600 -0.107 0.000 1.048 163 K CA 1.322 57.570 56.287 -0.064 0.000 0.930 163 K CB -0.498 31.992 32.500 -0.016 0.000 0.716 163 K HN 0.416 nan 8.250 nan 0.000 0.444 164 G N 1.397 110.119 108.800 -0.131 0.000 2.418 164 G HA2 -0.226 3.707 3.960 -0.044 0.000 0.217 164 G HA3 -0.226 3.707 3.960 -0.044 0.000 0.217 164 G C 1.472 176.223 174.900 -0.249 0.000 1.158 164 G CA 0.583 45.595 45.100 -0.147 0.000 0.771 164 G HN 0.108 nan 8.290 nan 0.000 0.545 165 L N -0.099 120.846 121.223 -0.464 0.000 2.109 165 L HA 0.032 4.346 4.340 -0.044 0.000 0.207 165 L C 2.728 179.324 176.870 -0.455 0.000 1.086 165 L CA 1.281 55.719 54.840 -0.669 0.000 0.760 165 L CB -0.255 41.074 42.059 -1.217 0.000 0.910 165 L HN 0.183 nan 8.230 nan 0.000 0.437 166 K N 0.909 121.138 120.400 -0.284 0.000 2.032 166 K HA -0.256 4.038 4.320 -0.044 0.000 0.209 166 K C 2.005 178.579 176.600 -0.044 0.000 1.048 166 K CA 1.878 58.109 56.287 -0.093 0.000 0.927 166 K CB -0.103 32.360 32.500 -0.062 0.000 0.712 166 K HN 0.311 nan 8.250 nan 0.000 0.441 167 E N -0.806 119.358 120.200 -0.061 0.000 2.076 167 E HA -0.096 4.227 4.350 -0.044 0.000 0.190 167 E C 1.155 177.751 176.600 -0.006 0.000 0.979 167 E CA 1.021 57.406 56.400 -0.025 0.000 0.807 167 E CB 0.080 29.766 29.700 -0.023 0.000 0.761 167 E HN 0.341 nan 8.360 nan 0.000 0.454 168 N N -0.163 118.529 118.700 -0.015 0.000 2.368 168 N HA 0.070 4.784 4.740 -0.044 0.000 0.178 168 N C 0.452 176.010 175.510 0.080 0.000 1.076 168 N CA 0.580 53.652 53.050 0.037 0.000 0.889 168 N CB 0.916 39.439 38.487 0.060 0.000 1.040 168 N HN 0.055 nan 8.380 nan 0.000 0.463 169 G N 0.288 109.128 108.800 0.067 0.000 2.502 169 G HA2 0.508 4.441 3.960 -0.044 0.000 0.305 169 G HA3 0.508 4.441 3.960 -0.044 0.000 0.305 169 G C -0.398 174.657 174.900 0.259 0.000 1.190 169 G CA -0.264 44.966 45.100 0.216 0.000 0.933 169 G HN 0.239 nan 8.290 nan 0.000 0.503 170 K N 0.290 120.799 120.400 0.181 0.000 2.235 170 K HA 0.636 4.930 4.320 -0.044 0.000 0.266 170 K C -0.611 175.637 176.600 -0.586 0.000 0.980 170 K CA -0.834 55.362 56.287 -0.153 0.000 0.849 170 K CB 1.467 33.872 32.500 -0.160 0.000 1.098 170 K HN 0.662 nan 8.250 nan 0.000 0.445 171 L N 2.483 123.227 121.223 -0.799 0.000 2.331 171 L HA 0.604 4.918 4.340 -0.044 0.000 0.278 171 L C -1.183 175.107 176.870 -0.968 0.000 1.106 171 L CA -0.243 53.947 54.840 -1.083 0.000 0.824 171 L CB 0.131 41.760 42.059 -0.716 0.000 1.142 171 L HN 0.672 nan 8.230 nan 0.000 0.443 172 Y N 3.168 123.188 120.300 -0.467 0.000 2.485 172 Y HA 0.578 5.100 4.550 -0.046 0.000 0.345 172 Y C 0.922 176.667 175.900 -0.259 0.000 0.998 172 Y CA -0.236 57.693 58.100 -0.284 0.000 1.059 172 Y CB 1.956 40.280 38.460 -0.226 0.000 1.234 172 Y HN 0.691 nan 8.280 nan 0.000 0.461 173 A N 2.065 124.874 122.820 -0.019 0.000 1.929 173 A HA 0.066 4.360 4.320 -0.044 0.000 0.216 173 A C 0.351 177.899 177.584 -0.060 0.000 1.176 173 A CA 1.194 53.194 52.037 -0.062 0.000 0.628 173 A CB -0.120 18.858 19.000 -0.037 0.000 0.816 173 A HN 0.709 nan 8.150 nan 0.000 0.444 174 K N -2.046 118.322 120.400 -0.052 0.000 2.509 174 K HA 0.330 4.623 4.320 -0.044 0.000 0.266 174 K C -0.189 176.306 176.600 -0.176 0.000 0.987 174 K CA -0.789 55.446 56.287 -0.088 0.000 0.868 174 K CB 0.985 33.451 32.500 -0.057 0.000 1.421 174 K HN -0.058 nan 8.250 nan 0.000 0.444 175 N N 0.750 119.269 118.700 -0.302 0.000 2.104 175 N HA -0.176 4.538 4.740 -0.044 0.000 0.190 175 N C 1.583 176.726 175.510 -0.611 0.000 1.024 175 N CA 2.108 54.821 53.050 -0.562 0.000 0.853 175 N CB -0.232 37.640 38.487 -1.025 0.000 1.008 175 N HN 0.657 nan 8.380 nan 0.000 0.424 176 S N 0.283 115.679 115.700 -0.507 0.000 2.382 176 S HA -0.055 4.389 4.470 -0.044 0.000 0.228 176 S C 2.200 176.694 174.600 -0.176 0.000 1.027 176 S CA 0.977 59.046 58.200 -0.218 0.000 0.991 176 S CB -0.675 62.539 63.200 0.024 0.000 0.823 176 S HN 0.043 nan 8.310 nan 0.000 0.469 177 V N 2.345 122.152 119.914 -0.178 0.000 2.427 177 V HA -0.028 4.066 4.120 -0.044 0.000 0.248 177 V C 3.122 178.973 176.094 -0.405 0.000 1.051 177 V CA 1.479 63.670 62.300 -0.181 0.000 1.048 177 V CB -1.422 30.359 31.823 -0.069 0.000 0.666 177 V HN 0.668 nan 8.190 nan 0.000 0.456 178 A N -0.060 122.477 122.820 -0.471 0.000 1.930 178 A HA -0.166 4.128 4.320 -0.044 0.000 0.217 178 A C 2.140 179.448 177.584 -0.460 0.000 1.175 178 A CA 1.916 53.530 52.037 -0.705 0.000 0.627 178 A CB -0.507 18.268 19.000 -0.374 0.000 0.815 178 A HN 0.446 nan 8.150 nan 0.000 0.443 179 L N -0.672 120.373 121.223 -0.297 0.000 2.056 179 L HA -0.145 4.169 4.340 -0.044 0.000 0.207 179 L C 2.278 179.062 176.870 -0.143 0.000 1.078 179 L CA 2.075 56.814 54.840 -0.169 0.000 0.749 179 L CB -0.681 41.319 42.059 -0.099 0.000 0.901 179 L HN 0.316 nan 8.230 nan 0.000 0.433 180 Q N -0.153 119.550 119.800 -0.161 0.000 2.119 180 Q HA -0.058 4.255 4.340 -0.044 0.000 0.201 180 Q C 2.321 178.239 176.000 -0.136 0.000 0.972 180 Q CA 1.547 57.279 55.803 -0.118 0.000 0.847 180 Q CB -0.634 28.047 28.738 -0.095 0.000 0.903 180 Q HN 0.666 nan 8.270 nan 0.000 0.433 181 A N 0.214 122.884 122.820 -0.251 0.000 1.933 181 A HA -0.126 4.168 4.320 -0.044 0.000 0.218 181 A C 2.410 179.923 177.584 -0.119 0.000 1.175 181 A CA 1.532 53.431 52.037 -0.230 0.000 0.628 181 A CB -0.531 18.141 19.000 -0.546 0.000 0.814 181 A HN 0.212 nan 8.150 nan 0.000 0.444 182 V N -0.114 119.725 119.914 -0.125 0.000 2.323 182 V HA -0.166 3.928 4.120 -0.044 0.000 0.244 182 V C 2.559 178.650 176.094 -0.005 0.000 1.041 182 V CA 1.917 64.197 62.300 -0.034 0.000 1.025 182 V CB -0.688 31.118 31.823 -0.029 0.000 0.656 182 V HN 0.471 nan 8.190 nan 0.000 0.451 183 E N 0.783 120.971 120.200 -0.020 0.000 2.085 183 E HA -0.187 4.137 4.350 -0.044 0.000 0.194 183 E C 1.839 178.441 176.600 0.004 0.000 0.994 183 E CA 1.209 57.608 56.400 -0.002 0.000 0.801 183 E CB -0.389 29.299 29.700 -0.019 0.000 0.743 183 E HN 0.560 nan 8.360 nan 0.000 0.453 184 N N -0.690 118.005 118.700 -0.008 0.000 2.398 184 N HA 0.028 4.742 4.740 -0.044 0.000 0.188 184 N C 0.939 176.459 175.510 0.017 0.000 1.122 184 N CA 0.890 53.942 53.050 0.002 0.000 0.866 184 N CB 0.876 39.359 38.487 -0.007 0.000 0.970 184 N HN 0.257 nan 8.380 nan 0.000 0.462 185 G N 0.900 109.716 108.800 0.026 0.000 2.141 185 G HA2 -0.298 3.636 3.960 -0.044 0.000 0.242 185 G HA3 -0.298 3.636 3.960 -0.044 0.000 0.242 185 G C 0.805 175.734 174.900 0.049 0.000 0.982 185 G CA 0.405 45.530 45.100 0.042 0.000 0.662 185 G HN 0.435 nan 8.290 nan 0.000 0.527 186 E N -1.172 119.057 120.200 0.050 0.000 2.107 186 E HA 0.265 4.589 4.350 -0.044 0.000 0.191 186 E C 0.919 177.586 176.600 0.113 0.000 0.982 186 E CA 1.204 57.651 56.400 0.079 0.000 0.809 186 E CB 0.567 30.326 29.700 0.099 0.000 0.756 186 E HN 0.539 nan 8.360 nan 0.000 0.459 187 V N 1.193 121.174 119.914 0.113 0.000 2.808 187 V HA 0.160 4.254 4.120 -0.044 0.000 0.308 187 V C -2.205 173.972 176.094 0.138 0.000 1.099 187 V CA -1.880 60.510 62.300 0.151 0.000 0.920 187 V CB 2.375 34.334 31.823 0.227 0.000 1.014 187 V HN -0.106 nan 8.190 nan 0.000 0.425 188 P HA 0.227 nan 4.420 nan 0.000 0.231 188 P C 0.011 177.468 177.300 0.261 0.000 1.168 188 P CA 0.830 64.053 63.100 0.205 0.000 0.779 188 P CB 0.517 32.344 31.700 0.211 0.000 0.844 189 A N -1.102 121.870 122.820 0.253 0.000 2.609 189 A HA 0.771 5.065 4.320 -0.044 0.000 0.291 189 A C -1.673 175.959 177.584 0.081 0.000 1.096 189 A CA -0.165 51.985 52.037 0.189 0.000 0.684 189 A CB 1.453 20.597 19.000 0.239 0.000 1.282 189 A HN 0.143 nan 8.150 nan 0.000 0.412 190 A N 0.084 122.889 122.820 -0.025 0.000 2.604 190 A HA 0.662 4.956 4.320 -0.044 0.000 0.295 190 A C -1.629 175.883 177.584 -0.119 0.000 1.067 190 A CA -0.493 51.518 52.037 -0.043 0.000 0.683 190 A CB 0.714 19.680 19.000 -0.058 0.000 1.281 190 A HN 1.083 nan 8.150 nan 0.000 0.407 191 L N 2.950 124.136 121.223 -0.062 0.000 2.255 191 L HA 0.614 4.928 4.340 -0.044 0.000 0.289 191 L C 0.110 176.970 176.870 -0.016 0.000 1.046 191 L CA -0.160 54.648 54.840 -0.053 0.000 0.816 191 L CB -0.016 42.084 42.059 0.069 0.000 1.197 191 L HN 0.785 nan 8.230 nan 0.000 0.427 192 I N -0.297 120.225 120.570 -0.080 0.000 3.631 192 I HA 0.639 4.782 4.170 -0.044 0.000 0.294 192 I C -0.858 175.208 176.117 -0.084 0.000 1.154 192 I CA -1.156 60.082 61.300 -0.104 0.000 1.092 192 I CB 1.885 39.774 38.000 -0.184 0.000 1.367 192 I HN 0.261 nan 8.210 nan 0.000 0.470 193 N N 2.180 120.814 118.700 -0.110 0.000 2.384 193 N HA 0.241 4.954 4.740 -0.044 0.000 0.301 193 N C 0.467 175.896 175.510 -0.135 0.000 1.133 193 N CA -0.563 52.416 53.050 -0.118 0.000 0.853 193 N CB 1.211 39.571 38.487 -0.212 0.000 1.241 193 N HN 0.788 nan 8.380 nan 0.000 0.502 194 N N 1.455 120.184 118.700 0.049 0.000 2.104 194 N HA -0.244 4.469 4.740 -0.044 0.000 0.190 194 N C 1.410 177.119 175.510 0.330 0.000 1.024 194 N CA 1.764 54.992 53.050 0.297 0.000 0.853 194 N CB -0.595 38.276 38.487 0.641 0.000 1.008 194 N HN 0.729 nan 8.380 nan 0.000 0.424 195 Y N -0.879 119.571 120.300 0.250 0.000 2.333 195 Y HA -0.023 4.501 4.550 -0.042 0.000 0.290 195 Y C 2.091 177.996 175.900 0.010 0.000 1.144 195 Y CA 0.481 58.610 58.100 0.049 0.000 1.228 195 Y CB -1.177 37.174 38.460 -0.182 0.000 0.985 195 Y HN -0.135 nan 8.280 nan 0.000 0.542 196 Y N -0.797 119.377 120.300 -0.210 0.000 2.097 196 Y HA -0.271 4.252 4.550 -0.044 0.000 0.282 196 Y C 2.467 178.369 175.900 0.004 0.000 1.152 196 Y CA 1.759 59.811 58.100 -0.080 0.000 1.136 196 Y CB -1.010 37.345 38.460 -0.175 0.000 0.975 196 Y HN 0.329 nan 8.280 nan 0.000 0.498 197 W N -0.650 120.661 121.300 0.018 0.000 2.355 197 W HA -0.263 4.373 4.660 -0.040 0.000 0.309 197 W C 1.868 178.329 176.519 -0.096 0.000 1.206 197 W CA 1.758 59.040 57.345 -0.105 0.000 1.284 197 W CB -0.795 28.510 29.460 -0.259 0.000 1.145 197 W HN 0.108 nan 8.180 nan 0.000 0.502 198 Y N 0.449 120.885 120.300 0.227 0.000 2.293 198 Y HA -0.189 4.336 4.550 -0.042 0.000 0.291 198 Y C 2.218 178.148 175.900 0.049 0.000 1.137 198 Y CA 2.146 60.322 58.100 0.128 0.000 1.202 198 Y CB -1.127 37.472 38.460 0.231 0.000 0.990 198 Y HN 0.090 nan 8.280 nan 0.000 0.537 199 N N -0.289 118.498 118.700 0.146 0.000 2.106 199 N HA -0.183 4.531 4.740 -0.044 0.000 0.188 199 N C 1.706 177.211 175.510 -0.008 0.000 1.029 199 N CA 0.974 54.100 53.050 0.127 0.000 0.848 199 N CB -0.289 38.226 38.487 0.046 0.000 1.007 199 N HN 0.156 nan 8.380 nan 0.000 0.423 200 L N 1.225 122.363 121.223 -0.141 0.000 2.046 200 L HA -0.053 4.261 4.340 -0.044 0.000 0.208 200 L C 2.140 178.807 176.870 -0.339 0.000 1.077 200 L CA 1.407 56.111 54.840 -0.228 0.000 0.747 200 L CB -0.614 41.278 42.059 -0.279 0.000 0.896 200 L HN 0.090 nan 8.230 nan 0.000 0.432 201 A N -0.409 122.057 122.820 -0.591 0.000 1.933 201 A HA -0.161 4.133 4.320 -0.044 0.000 0.218 201 A C 2.537 179.977 177.584 -0.241 0.000 1.175 201 A CA 2.325 54.004 52.037 -0.598 0.000 0.628 201 A CB -0.923 17.431 19.000 -1.077 0.000 0.814 201 A HN 0.449 nan 8.150 nan 0.000 0.444 202 K N 0.008 120.346 120.400 -0.103 0.000 2.097 202 K HA -0.070 4.224 4.320 -0.044 0.000 0.205 202 K C 1.929 178.487 176.600 -0.069 0.000 1.050 202 K CA 1.632 57.888 56.287 -0.052 0.000 0.938 202 K CB -0.609 31.887 32.500 -0.006 0.000 0.718 202 K HN 0.708 nan 8.250 nan 0.000 0.442 203 E N -0.049 120.115 120.200 -0.060 0.000 2.033 203 E HA -0.117 4.207 4.350 -0.044 0.000 0.189 203 E C 2.463 179.024 176.600 -0.064 0.000 0.979 203 E CA 1.587 57.956 56.400 -0.051 0.000 0.802 203 E CB 0.075 29.753 29.700 -0.036 0.000 0.763 203 E HN 0.490 nan 8.360 nan 0.000 0.449 204 K N 0.607 120.952 120.400 -0.091 0.000 2.352 204 K HA 0.202 4.495 4.320 -0.044 0.000 0.194 204 K C 0.656 177.209 176.600 -0.078 0.000 1.038 204 K CA 0.942 57.180 56.287 -0.081 0.000 1.023 204 K CB -0.022 32.423 32.500 -0.092 0.000 0.840 204 K HN 0.429 nan 8.250 nan 0.000 0.519 205 G N -0.708 108.034 108.800 -0.097 0.000 2.999 205 G HA2 -0.111 3.822 3.960 -0.044 0.000 0.686 205 G HA3 -0.111 3.822 3.960 -0.044 0.000 0.686 205 G C 0.683 175.530 174.900 -0.088 0.000 1.057 205 G CA 0.002 45.056 45.100 -0.076 0.000 0.784 205 G HN 0.909 nan 8.290 nan 0.000 0.575 206 V N 2.030 121.903 119.914 -0.069 0.000 2.490 206 V HA 0.070 4.163 4.120 -0.044 0.000 0.250 206 V C 3.070 179.176 176.094 0.020 0.000 1.061 206 V CA 3.700 65.981 62.300 -0.032 0.000 1.064 206 V CB -0.699 31.171 31.823 0.078 0.000 0.670 206 V HN 1.716 nan 8.190 nan 0.000 0.461 207 E N -0.089 120.127 120.200 0.028 0.000 2.333 207 E HA -0.218 4.105 4.350 -0.044 0.000 0.198 207 E C 1.557 178.179 176.600 0.037 0.000 1.007 207 E CA 1.449 57.876 56.400 0.046 0.000 0.845 207 E CB -0.685 29.039 29.700 0.040 0.000 0.766 207 E HN 0.813 nan 8.360 nan 0.000 0.507 208 N N -0.549 118.156 118.700 0.007 0.000 2.270 208 N HA 0.191 4.904 4.740 -0.044 0.000 0.198 208 N C -0.208 175.299 175.510 -0.005 0.000 1.117 208 N CA 0.057 53.108 53.050 0.002 0.000 0.845 208 N CB 0.699 39.176 38.487 -0.017 0.000 0.980 208 N HN 0.355 nan 8.380 nan 0.000 0.486 209 L N 0.439 121.659 121.223 -0.005 0.000 2.334 209 L HA 0.384 4.698 4.340 -0.044 0.000 0.276 209 L C 1.488 178.378 176.870 0.034 0.000 1.014 209 L CA -0.470 54.367 54.840 -0.006 0.000 0.815 209 L CB 1.572 43.604 42.059 -0.045 0.000 1.268 209 L HN -0.088 nan 8.230 nan 0.000 0.428 210 K N 1.228 121.663 120.400 0.058 0.000 2.243 210 K HA 0.044 4.337 4.320 -0.044 0.000 0.201 210 K C 0.977 177.579 176.600 0.003 0.000 1.051 210 K CA 1.010 57.375 56.287 0.129 0.000 0.970 210 K CB -0.164 32.410 32.500 0.123 0.000 0.755 210 K HN 0.745 nan 8.250 nan 0.000 0.465 211 S N 0.528 116.214 115.700 -0.025 0.000 2.585 211 S HA 0.732 5.176 4.470 -0.044 0.000 0.277 211 S C -0.149 174.317 174.600 -0.223 0.000 1.241 211 S CA -0.909 57.232 58.200 -0.097 0.000 1.041 211 S CB 1.492 64.733 63.200 0.067 0.000 0.987 211 S HN 0.351 nan 8.310 nan 0.000 0.512 212 R N 0.621 120.682 120.500 -0.732 0.000 2.869 212 R HA 0.576 4.889 4.340 -0.044 0.000 0.263 212 R C -1.080 174.584 176.300 -1.059 0.000 1.066 212 R CA -0.856 54.646 56.100 -0.997 0.000 0.960 212 R CB 1.009 30.787 30.300 -0.870 0.000 1.221 212 R HN 0.703 nan 8.270 nan 0.000 0.474 213 L N 1.068 121.762 121.223 -0.882 0.000 2.325 213 L HA 0.470 4.784 4.340 -0.044 0.000 0.278 213 L C -0.954 175.908 176.870 -0.014 0.000 1.023 213 L CA -0.954 53.558 54.840 -0.546 0.000 0.811 213 L CB 1.329 42.956 42.059 -0.721 0.000 1.249 213 L HN 0.481 nan 8.230 nan 0.000 0.431 214 Y N 2.663 122.897 120.300 -0.109 0.000 2.341 214 Y HA 0.512 5.045 4.550 -0.028 0.000 0.338 214 Y C -1.259 174.495 175.900 -0.243 0.000 0.965 214 Y CA -0.846 57.242 58.100 -0.022 0.000 1.108 214 Y CB 1.238 39.700 38.460 0.002 0.000 1.180 214 Y HN 0.269 nan 8.280 nan 0.000 0.458 215 F N 6.162 125.702 119.950 -0.683 0.000 2.411 215 F HA 0.311 4.812 4.527 -0.045 0.000 0.352 215 F C 0.825 176.137 175.800 -0.814 0.000 1.123 215 F CA -0.465 57.207 58.000 -0.545 0.000 1.044 215 F CB 1.669 40.481 39.000 -0.313 0.000 1.135 215 F HN 0.453 nan 8.300 nan 0.000 0.461 216 V N 5.074 124.766 119.914 -0.370 0.000 2.427 216 V HA -0.099 3.995 4.120 -0.044 0.000 0.248 216 V C 1.284 177.173 176.094 -0.343 0.000 1.051 216 V CA 1.489 63.640 62.300 -0.250 0.000 1.048 216 V CB -0.424 31.356 31.823 -0.071 0.000 0.666 216 V HN 0.959 nan 8.190 nan 0.000 0.456 217 R N -1.024 119.289 120.500 -0.312 0.000 3.906 217 R HA -0.302 4.012 4.340 -0.044 0.000 0.449 217 R C 0.680 176.628 176.300 -0.587 0.000 0.241 217 R CA 1.028 56.946 56.100 -0.304 0.000 1.420 217 R CB -1.530 28.682 30.300 -0.147 0.000 1.053 217 R HN 1.066 nan 8.270 nan 0.000 0.539 218 H N 0.033 119.071 119.070 -0.054 0.000 2.636 218 H HA -0.229 4.299 4.556 -0.046 0.000 0.312 218 H C -0.088 175.217 175.328 -0.038 0.000 1.106 218 H CA 1.545 57.569 56.048 -0.040 0.000 1.139 218 H CB -2.175 27.575 29.762 -0.020 0.000 1.423 218 H HN 0.565 nan 8.280 nan 0.000 0.407 219 Q N -2.408 117.329 119.800 -0.104 0.000 2.481 219 Q HA -0.285 4.029 4.340 -0.044 0.000 0.258 219 Q C 0.006 175.960 176.000 -0.077 0.000 0.961 219 Q CA 1.330 57.090 55.803 -0.071 0.000 1.121 219 Q CB -1.376 27.355 28.738 -0.013 0.000 1.503 219 Q HN 0.897 nan 8.270 nan 0.000 0.544 220 D N 0.086 120.376 120.400 -0.184 0.000 2.400 220 D HA 0.032 4.646 4.640 -0.044 0.000 0.238 220 D C -1.276 174.944 176.300 -0.134 0.000 1.157 220 D CA -1.259 52.656 54.000 -0.141 0.000 0.889 220 D CB 0.859 41.514 40.800 -0.241 0.000 1.199 220 D HN -0.155 nan 8.370 nan 0.000 0.436 221 P HA -0.043 nan 4.420 nan 0.000 0.218 221 P C 1.024 178.210 177.300 -0.190 0.000 1.146 221 P CA 1.129 64.127 63.100 -0.170 0.000 0.813 221 P CB 0.113 31.673 31.700 -0.234 0.000 0.778 222 G N -0.642 108.053 108.800 -0.176 0.000 2.848 222 G HA2 0.028 3.961 3.960 -0.044 0.000 0.208 222 G HA3 0.028 3.961 3.960 -0.044 0.000 0.208 222 G C 1.187 176.012 174.900 -0.125 0.000 1.152 222 G CA 0.506 45.517 45.100 -0.149 0.000 0.789 222 G HN 0.344 nan 8.290 nan 0.000 0.531 223 A N 0.025 122.765 122.820 -0.134 0.000 2.415 223 A HA 0.509 4.802 4.320 -0.044 0.000 0.248 223 A C 0.705 178.233 177.584 -0.093 0.000 1.299 223 A CA -0.552 51.417 52.037 -0.113 0.000 0.899 223 A CB -0.116 18.787 19.000 -0.161 0.000 0.997 223 A HN 0.301 nan 8.150 nan 0.000 0.506 224 L N 1.082 122.252 121.223 -0.088 0.000 2.601 224 L HA 0.141 4.455 4.340 -0.044 0.000 0.277 224 L C -0.314 176.516 176.870 -0.067 0.000 1.219 224 L CA 0.873 55.674 54.840 -0.065 0.000 0.915 224 L CB 0.453 42.467 42.059 -0.074 0.000 1.160 224 L HN 0.084 nan 8.230 nan 0.000 0.494 225 V N 5.141 125.002 119.914 -0.089 0.000 2.459 225 V HA 0.463 4.556 4.120 -0.044 0.000 0.295 225 V C 0.119 176.012 176.094 -0.336 0.000 1.029 225 V CA -0.547 61.611 62.300 -0.237 0.000 0.874 225 V CB 1.766 33.384 31.823 -0.342 0.000 0.985 225 V HN 0.895 nan 8.190 nan 0.000 0.438 226 S N 4.075 119.605 115.700 -0.284 0.000 2.508 226 S HA 0.673 5.116 4.470 -0.044 0.000 0.284 226 S C -1.043 173.360 174.600 -0.327 0.000 1.192 226 S CA -0.353 57.728 58.200 -0.198 0.000 1.070 226 S CB 0.658 63.822 63.200 -0.059 0.000 1.004 226 S HN 0.530 nan 8.310 nan 0.000 0.493 227 Y N 1.100 121.386 120.300 -0.024 0.000 2.331 227 Y HA 0.395 4.919 4.550 -0.043 0.000 0.338 227 Y C 0.780 176.611 175.900 -0.116 0.000 0.992 227 Y CA -0.604 57.473 58.100 -0.037 0.000 1.121 227 Y CB 1.257 39.718 38.460 0.002 0.000 1.184 227 Y HN 0.507 nan 8.280 nan 0.000 0.469 228 S N 1.455 117.151 115.700 -0.007 0.000 2.610 228 S HA 0.835 5.279 4.470 -0.044 0.000 0.273 228 S C 0.313 174.885 174.600 -0.046 0.000 1.274 228 S CA -0.336 57.781 58.200 -0.138 0.000 1.023 228 S CB 1.446 64.516 63.200 -0.217 0.000 0.962 228 S HN 0.959 nan 8.310 nan 0.000 0.523 229 G N -0.420 108.327 108.800 -0.089 0.000 2.619 229 G HA2 0.722 4.655 3.960 -0.044 0.000 0.305 229 G HA3 0.722 4.655 3.960 -0.044 0.000 0.305 229 G C -1.905 173.149 174.900 0.256 0.000 1.330 229 G CA -0.225 44.974 45.100 0.165 0.000 0.789 229 G HN 0.961 nan 8.290 nan 0.000 0.487 230 A N -1.497 121.527 122.820 0.341 0.000 2.515 230 A HA 1.061 5.355 4.320 -0.044 0.000 0.296 230 A C -0.426 177.139 177.584 -0.032 0.000 1.094 230 A CA 0.061 52.274 52.037 0.293 0.000 0.718 230 A CB 1.655 20.810 19.000 0.257 0.000 1.307 230 A HN 2.421 nan 8.150 nan 0.000 0.408 231 A N 0.211 123.004 122.820 -0.044 0.000 2.515 231 A HA 0.699 4.993 4.320 -0.044 0.000 0.298 231 A C -1.120 176.497 177.584 0.054 0.000 1.059 231 A CA -0.450 51.496 52.037 -0.152 0.000 0.698 231 A CB 1.250 19.979 19.000 -0.452 0.000 1.289 231 A HN 1.369 nan 8.150 nan 0.000 0.404 232 V N 2.885 122.815 119.914 0.027 0.000 2.509 232 V HA 0.278 4.372 4.120 -0.044 0.000 0.284 232 V C -0.081 176.036 176.094 0.038 0.000 1.047 232 V CA -0.717 61.612 62.300 0.049 0.000 0.952 232 V CB 1.292 33.134 31.823 0.032 0.000 0.988 232 V HN 0.709 nan 8.190 nan 0.000 0.469 233 L N 4.521 125.762 121.223 0.030 0.000 2.367 233 L HA 0.232 4.546 4.340 -0.044 0.000 0.275 233 L C 1.530 178.400 176.870 -0.000 0.000 1.129 233 L CA 0.527 55.370 54.840 0.006 0.000 0.839 233 L CB 0.282 42.314 42.059 -0.044 0.000 1.133 233 L HN 0.767 nan 8.230 nan 0.000 0.453 234 K N 3.024 123.427 120.400 0.004 0.000 2.152 234 K HA -0.151 4.142 4.320 -0.044 0.000 0.206 234 K C 1.612 178.209 176.600 -0.005 0.000 1.048 234 K CA 1.499 57.788 56.287 0.002 0.000 0.933 234 K CB 0.331 32.836 32.500 0.007 0.000 0.721 234 K HN 0.792 nan 8.250 nan 0.000 0.447 235 A N 0.551 123.362 122.820 -0.014 0.000 2.168 235 A HA -0.018 4.275 4.320 -0.044 0.000 0.215 235 A C 1.006 178.577 177.584 -0.021 0.000 1.152 235 A CA 0.444 52.470 52.037 -0.018 0.000 0.716 235 A CB -0.188 18.796 19.000 -0.027 0.000 0.794 235 A HN 0.283 nan 8.150 nan 0.000 0.465 236 S N 0.025 115.711 115.700 -0.023 0.000 2.544 236 S HA 0.360 4.803 4.470 -0.044 0.000 0.290 236 S C 0.920 175.514 174.600 -0.010 0.000 1.276 236 S CA 0.611 58.798 58.200 -0.021 0.000 1.075 236 S CB 0.502 63.692 63.200 -0.016 0.000 0.849 236 S HN 0.632 nan 8.310 nan 0.000 0.494 237 K N 3.471 123.865 120.400 -0.010 0.000 2.577 237 K HA 0.245 4.538 4.320 -0.044 0.000 0.210 237 K C 0.272 176.872 176.600 0.000 0.000 1.048 237 K CA -0.074 56.211 56.287 -0.004 0.000 1.188 237 K CB -0.488 32.010 32.500 -0.004 0.000 0.910 237 K HN 0.705 nan 8.250 nan 0.000 0.483 238 N N 0.724 119.425 118.700 0.003 0.000 2.646 238 N HA 0.044 4.757 4.740 -0.044 0.000 0.296 238 N C 0.562 176.084 175.510 0.020 0.000 1.886 238 N CA -0.227 52.830 53.050 0.011 0.000 0.855 238 N CB 0.685 39.177 38.487 0.009 0.000 1.336 238 N HN 0.218 nan 8.380 nan 0.000 0.496 239 Q N 0.135 119.946 119.800 0.018 0.000 2.096 239 Q HA -0.079 4.235 4.340 -0.044 0.000 0.204 239 Q C 1.642 177.665 176.000 0.039 0.000 0.982 239 Q CA 1.677 57.494 55.803 0.024 0.000 0.850 239 Q CB -0.227 28.521 28.738 0.017 0.000 0.901 239 Q HN 0.574 nan 8.270 nan 0.000 0.422 240 A N 1.248 124.092 122.820 0.039 0.000 1.883 240 A HA -0.222 4.072 4.320 -0.044 0.000 0.217 240 A C 1.971 179.605 177.584 0.083 0.000 1.186 240 A CA 1.712 53.780 52.037 0.052 0.000 0.624 240 A CB -0.450 18.574 19.000 0.041 0.000 0.822 240 A HN 0.410 nan 8.150 nan 0.000 0.444 241 E N -0.558 119.694 120.200 0.087 0.000 2.158 241 E HA 0.028 4.352 4.350 -0.044 0.000 0.191 241 E C 2.300 178.993 176.600 0.155 0.000 0.982 241 E CA 0.628 57.114 56.400 0.143 0.000 0.823 241 E CB -0.220 29.552 29.700 0.120 0.000 0.766 241 E HN 0.614 nan 8.360 nan 0.000 0.468 242 A N 1.499 124.375 122.820 0.093 0.000 1.877 242 A HA -0.214 4.080 4.320 -0.044 0.000 0.216 242 A C 2.139 179.792 177.584 0.115 0.000 1.186 242 A CA 1.148 53.238 52.037 0.087 0.000 0.620 242 A CB -0.288 18.744 19.000 0.054 0.000 0.822 242 A HN 0.098 nan 8.150 nan 0.000 0.443 243 Q N -0.563 119.292 119.800 0.091 0.000 2.124 243 Q HA -0.185 4.128 4.340 -0.044 0.000 0.202 243 Q C 2.475 178.540 176.000 0.109 0.000 0.977 243 Q CA 2.206 58.055 55.803 0.077 0.000 0.850 243 Q CB -0.637 28.134 28.738 0.054 0.000 0.901 243 Q HN 0.777 nan 8.270 nan 0.000 0.429 244 K N 0.763 121.262 120.400 0.165 0.000 2.063 244 K HA -0.160 4.134 4.320 -0.044 0.000 0.208 244 K C 1.726 178.502 176.600 0.294 0.000 1.048 244 K CA 1.454 57.895 56.287 0.257 0.000 0.928 244 K CB -1.115 31.584 32.500 0.332 0.000 0.713 244 K HN 0.200 nan 8.250 nan 0.000 0.442 245 F N 1.117 121.005 119.950 -0.103 0.000 2.075 245 F HA -0.106 4.395 4.527 -0.044 0.000 0.297 245 F C 2.236 177.922 175.800 -0.191 0.000 1.113 245 F CA 1.514 59.141 58.000 -0.622 0.000 1.218 245 F CB -0.349 38.189 39.000 -0.770 0.000 0.984 245 F HN -0.037 nan 8.300 nan 0.000 0.472 246 V N 0.632 120.468 119.914 -0.129 0.000 2.343 246 V HA -0.309 3.784 4.120 -0.044 0.000 0.247 246 V C 2.144 178.173 176.094 -0.107 0.000 1.051 246 V CA 2.216 64.421 62.300 -0.158 0.000 1.036 246 V CB -0.781 31.029 31.823 -0.023 0.000 0.654 246 V HN 0.270 nan 8.190 nan 0.000 0.451 247 D N -0.448 119.945 120.400 -0.011 0.000 2.123 247 D HA -0.209 4.404 4.640 -0.044 0.000 0.196 247 D C 1.858 178.176 176.300 0.030 0.000 0.992 247 D CA 1.446 55.459 54.000 0.021 0.000 0.833 247 D CB -0.348 40.498 40.800 0.078 0.000 0.954 247 D HN 0.501 nan 8.370 nan 0.000 0.455 248 F N 1.086 120.992 119.950 -0.073 0.000 2.146 248 F HA -0.065 4.436 4.527 -0.044 0.000 0.298 248 F C 2.047 177.757 175.800 -0.150 0.000 1.096 248 F CA 0.931 58.907 58.000 -0.039 0.000 1.275 248 F CB -0.195 38.886 39.000 0.135 0.000 1.008 248 F HN -0.120 nan 8.300 nan 0.000 0.480 249 L N -0.061 120.973 121.223 -0.314 0.000 2.191 249 L HA -0.146 4.168 4.340 -0.044 0.000 0.212 249 L C 2.471 179.184 176.870 -0.261 0.000 1.103 249 L CA 1.043 55.664 54.840 -0.364 0.000 0.769 249 L CB -0.907 40.938 42.059 -0.356 0.000 0.908 249 L HN 0.280 nan 8.230 nan 0.000 0.438 250 A N -0.804 121.895 122.820 -0.202 0.000 2.238 250 A HA 0.084 4.378 4.320 -0.044 0.000 0.210 250 A C 1.348 178.840 177.584 -0.153 0.000 1.179 250 A CA 0.332 52.285 52.037 -0.141 0.000 0.827 250 A CB -0.159 18.786 19.000 -0.092 0.000 0.856 250 A HN 0.397 nan 8.150 nan 0.000 0.488 251 S N -0.682 114.888 115.700 -0.217 0.000 2.614 251 S HA 0.240 4.684 4.470 -0.044 0.000 0.265 251 S C 0.952 175.422 174.600 -0.216 0.000 1.303 251 S CA 0.194 58.280 58.200 -0.191 0.000 1.000 251 S CB 1.183 64.272 63.200 -0.185 0.000 0.935 251 S HN 0.357 nan 8.310 nan 0.000 0.551 252 K N 1.056 121.373 120.400 -0.139 0.000 2.063 252 K HA -0.153 4.140 4.320 -0.044 0.000 0.208 252 K C 2.581 179.097 176.600 -0.140 0.000 1.048 252 K CA 1.849 58.072 56.287 -0.108 0.000 0.928 252 K CB -0.864 31.601 32.500 -0.058 0.000 0.713 252 K HN 0.747 nan 8.250 nan 0.000 0.442 253 K N 0.269 120.567 120.400 -0.171 0.000 2.057 253 K HA -0.039 4.255 4.320 -0.044 0.000 0.206 253 K C 2.227 178.619 176.600 -0.346 0.000 1.050 253 K CA 1.668 57.859 56.287 -0.159 0.000 0.935 253 K CB -1.586 30.904 32.500 -0.015 0.000 0.715 253 K HN 0.507 nan 8.250 nan 0.000 0.439 254 G N 0.414 108.716 108.800 -0.829 0.000 2.402 254 G HA2 -0.257 3.676 3.960 -0.044 0.000 0.216 254 G HA3 -0.257 3.676 3.960 -0.044 0.000 0.216 254 G C 1.815 176.511 174.900 -0.340 0.000 1.162 254 G CA 0.778 45.309 45.100 -0.948 0.000 0.777 254 G HN 0.559 nan 8.290 nan 0.000 0.539 255 Q N 0.261 119.906 119.800 -0.257 0.000 2.119 255 Q HA -0.076 4.238 4.340 -0.044 0.000 0.201 255 Q C 2.414 178.373 176.000 -0.069 0.000 0.972 255 Q CA 1.166 56.894 55.803 -0.125 0.000 0.847 255 Q CB -0.181 28.495 28.738 -0.104 0.000 0.903 255 Q HN 0.635 nan 8.270 nan 0.000 0.433 256 E N 0.669 120.825 120.200 -0.073 0.000 2.077 256 E HA -0.150 4.174 4.350 -0.044 0.000 0.193 256 E C 1.955 178.560 176.600 0.009 0.000 0.989 256 E CA 0.943 57.328 56.400 -0.024 0.000 0.800 256 E CB -0.072 29.616 29.700 -0.020 0.000 0.746 256 E HN 0.322 nan 8.360 nan 0.000 0.452 257 A N 1.620 124.448 122.820 0.014 0.000 1.902 257 A HA -0.165 4.128 4.320 -0.044 0.000 0.217 257 A C 2.145 179.774 177.584 0.075 0.000 1.181 257 A CA 0.891 52.971 52.037 0.072 0.000 0.623 257 A CB -0.565 18.520 19.000 0.142 0.000 0.818 257 A HN 0.256 nan 8.150 nan 0.000 0.443 258 L N 0.814 122.068 121.223 0.051 0.000 1.994 258 L HA -0.132 4.182 4.340 -0.044 0.000 0.208 258 L C 2.591 179.496 176.870 0.059 0.000 1.071 258 L CA 2.783 57.660 54.840 0.062 0.000 0.745 258 L CB -0.794 41.291 42.059 0.043 0.000 0.892 258 L HN 0.437 nan 8.230 nan 0.000 0.431 259 V N -2.370 117.574 119.914 0.050 0.000 2.809 259 V HA -0.018 4.075 4.120 -0.044 0.000 0.256 259 V C 2.619 178.840 176.094 0.211 0.000 1.080 259 V CA 1.195 63.545 62.300 0.082 0.000 1.102 259 V CB -1.415 30.435 31.823 0.045 0.000 0.705 259 V HN 0.384 nan 8.190 nan 0.000 0.475 260 A N 0.623 123.527 122.820 0.140 0.000 1.969 260 A HA 0.266 4.559 4.320 -0.044 0.000 0.218 260 A C 2.372 180.082 177.584 0.211 0.000 1.169 260 A CA 1.833 53.940 52.037 0.118 0.000 0.635 260 A CB -0.705 18.323 19.000 0.047 0.000 0.810 260 A HN 0.912 nan 8.150 nan 0.000 0.445 261 A N -1.702 121.234 122.820 0.193 0.000 2.081 261 A HA 0.370 4.663 4.320 -0.044 0.000 0.214 261 A C 1.207 178.895 177.584 0.174 0.000 1.158 261 A CA 0.696 52.835 52.037 0.170 0.000 0.724 261 A CB 0.034 19.099 19.000 0.107 0.000 0.826 261 A HN 0.431 nan 8.150 nan 0.000 0.463 262 R N -2.050 118.514 120.500 0.106 0.000 2.629 262 R HA 0.500 4.813 4.340 -0.044 0.000 0.266 262 R C -1.191 174.795 176.300 -0.524 0.000 1.051 262 R CA -0.035 55.936 56.100 -0.214 0.000 0.895 262 R CB 1.404 31.591 30.300 -0.188 0.000 1.246 262 R HN 0.103 nan 8.270 nan 0.000 0.459 263 A N 3.598 125.841 122.820 -0.962 0.000 3.074 263 A HA 0.188 4.482 4.320 -0.044 0.000 0.251 263 A C -0.290 176.984 177.584 -0.517 0.000 1.695 263 A CA -0.039 51.394 52.037 -1.007 0.000 1.343 263 A CB -0.243 18.118 19.000 -1.065 0.000 1.078 263 A HN 0.603 nan 8.150 nan 0.000 0.644 264 E N -0.206 119.762 120.200 -0.387 0.000 2.248 264 E HA 0.328 4.652 4.350 -0.044 0.000 0.272 264 E C -1.277 175.155 176.600 -0.281 0.000 1.008 264 E CA -0.651 55.596 56.400 -0.255 0.000 0.856 264 E CB 0.959 30.567 29.700 -0.154 0.000 1.120 264 E HN 0.532 nan 8.360 nan 0.000 0.397 265 Y N 2.237 122.506 120.300 -0.051 0.000 2.436 265 Y HA 0.113 4.636 4.550 -0.045 0.000 0.336 265 Y C -1.734 174.153 175.900 -0.022 0.000 1.049 265 Y CA -1.957 56.135 58.100 -0.013 0.000 1.294 265 Y CB 0.086 38.587 38.460 0.067 0.000 1.179 265 Y HN 0.233 nan 8.280 nan 0.000 0.520 266 P HA 0.071 nan 4.420 nan 0.000 0.272 266 P C 0.052 177.364 177.300 0.020 0.000 1.223 266 P CA -0.023 63.094 63.100 0.029 0.000 0.784 266 P CB 1.359 33.065 31.700 0.010 0.000 0.923 267 L N 0.251 121.445 121.223 -0.048 0.000 2.640 267 L HA 0.226 4.540 4.340 -0.044 0.000 0.230 267 L C 1.470 178.294 176.870 -0.078 0.000 1.123 267 L CA -0.019 54.742 54.840 -0.131 0.000 0.900 267 L CB -0.188 41.760 42.059 -0.186 0.000 1.146 267 L HN 0.291 nan 8.230 nan 0.000 0.484 268 R N 0.274 120.747 120.500 -0.046 0.000 2.543 268 R HA 0.211 4.524 4.340 -0.044 0.000 0.277 268 R C 1.119 177.417 176.300 -0.004 0.000 1.074 268 R CA 0.327 56.408 56.100 -0.032 0.000 1.076 268 R CB 1.124 31.400 30.300 -0.040 0.000 0.993 268 R HN 0.069 nan 8.270 nan 0.000 0.459 269 A N 2.098 124.920 122.820 0.003 0.000 2.123 269 A HA -0.096 4.198 4.320 -0.044 0.000 0.214 269 A C 0.739 178.332 177.584 0.016 0.000 1.152 269 A CA 1.056 53.106 52.037 0.022 0.000 0.728 269 A CB 0.001 19.013 19.000 0.021 0.000 0.814 269 A HN 0.800 nan 8.150 nan 0.000 0.464 270 D N -0.840 119.562 120.400 0.003 0.000 2.463 270 D HA 0.259 4.873 4.640 -0.044 0.000 0.224 270 D C -0.273 176.026 176.300 -0.002 0.000 1.174 270 D CA -0.135 53.866 54.000 0.001 0.000 0.829 270 D CB -0.183 40.613 40.800 -0.005 0.000 0.993 270 D HN 0.052 nan 8.370 nan 0.000 0.497 271 V N 0.784 120.698 119.914 0.001 0.000 2.604 271 V HA 0.512 4.606 4.120 -0.044 0.000 0.305 271 V C -0.089 176.010 176.094 0.010 0.000 1.043 271 V CA -1.170 61.129 62.300 -0.002 0.000 0.888 271 V CB 2.125 33.939 31.823 -0.014 0.000 0.995 271 V HN 0.209 nan 8.190 nan 0.000 0.429 272 V N 1.636 121.555 119.914 0.008 0.000 2.604 272 V HA 0.754 4.848 4.120 -0.044 0.000 0.305 272 V C 0.014 176.114 176.094 0.009 0.000 1.043 272 V CA -0.417 61.891 62.300 0.012 0.000 0.888 272 V CB 1.820 33.651 31.823 0.014 0.000 0.995 272 V HN 0.838 nan 8.190 nan 0.000 0.429 273 S N 5.371 121.076 115.700 0.008 0.000 2.548 273 S HA 0.451 4.894 4.470 -0.044 0.000 0.277 273 S C -0.921 173.694 174.600 0.026 0.000 1.315 273 S CA -0.753 57.465 58.200 0.031 0.000 1.050 273 S CB 1.093 64.293 63.200 0.001 0.000 0.918 273 S HN 0.890 nan 8.310 nan 0.000 0.497 274 P HA 0.036 nan 4.420 nan 0.000 0.237 274 P C 0.592 177.791 177.300 -0.168 0.000 1.178 274 P CA 0.653 63.692 63.100 -0.103 0.000 0.766 274 P CB -0.104 31.486 31.700 -0.184 0.000 0.876 275 F N -0.003 119.916 119.950 -0.051 0.000 2.802 275 F HA 0.083 4.583 4.527 -0.045 0.000 0.300 275 F C 1.032 176.839 175.800 0.012 0.000 1.168 275 F CA 0.393 58.377 58.000 -0.026 0.000 1.433 275 F CB -0.960 37.978 39.000 -0.104 0.000 1.115 275 F HN -0.038 nan 8.300 nan 0.000 0.582 276 N N 0.773 119.541 118.700 0.114 0.000 2.780 276 N HA -0.206 4.508 4.740 -0.044 0.000 0.248 276 N C -0.498 175.051 175.510 0.064 0.000 1.102 276 N CA 0.133 53.257 53.050 0.122 0.000 0.697 276 N CB -1.445 37.170 38.487 0.214 0.000 1.028 276 N HN 0.201 nan 8.380 nan 0.000 0.554 277 L N 0.609 121.726 121.223 -0.176 0.000 2.461 277 L HA 0.117 4.431 4.340 -0.044 0.000 0.272 277 L C 1.476 178.333 176.870 -0.021 0.000 1.197 277 L CA -0.131 54.520 54.840 -0.315 0.000 0.836 277 L CB 0.342 42.052 42.059 -0.582 0.000 1.105 277 L HN 0.324 nan 8.230 nan 0.000 0.477 278 E N 2.570 122.812 120.200 0.070 0.000 2.392 278 E HA 0.267 4.591 4.350 -0.044 0.000 0.259 278 E C -2.504 174.162 176.600 0.109 0.000 1.108 278 E CA -2.038 54.392 56.400 0.049 0.000 0.916 278 E CB 0.012 29.678 29.700 -0.057 0.000 0.989 278 E HN 0.276 nan 8.360 nan 0.000 0.432 279 P HA -0.099 nan 4.420 nan 0.000 0.265 279 P C -0.098 177.234 177.300 0.052 0.000 1.193 279 P CA 0.112 63.264 63.100 0.086 0.000 0.765 279 P CB 0.099 31.824 31.700 0.041 0.000 0.823 280 Y N 3.813 124.120 120.300 0.011 0.000 2.132 280 Y HA -0.389 4.136 4.550 -0.042 0.000 0.280 280 Y C 2.432 178.256 175.900 -0.127 0.000 1.193 280 Y CA 2.993 61.028 58.100 -0.107 0.000 1.157 280 Y CB -0.954 37.504 38.460 -0.004 0.000 0.966 280 Y HN 0.464 nan 8.280 nan 0.000 0.511 281 E N 1.002 121.116 120.200 -0.143 0.000 2.153 281 E HA -0.186 4.137 4.350 -0.044 0.000 0.194 281 E C 1.940 178.382 176.600 -0.264 0.000 0.988 281 E CA 1.688 57.959 56.400 -0.215 0.000 0.811 281 E CB -0.705 28.986 29.700 -0.015 0.000 0.746 281 E HN 0.635 nan 8.360 nan 0.000 0.466 282 K N -0.480 119.783 120.400 -0.229 0.000 2.296 282 K HA 0.147 4.441 4.320 -0.044 0.000 0.200 282 K C 2.281 178.701 176.600 -0.300 0.000 1.048 282 K CA 0.653 56.811 56.287 -0.214 0.000 0.966 282 K CB -0.050 32.350 32.500 -0.166 0.000 0.754 282 K HN 0.383 nan 8.250 nan 0.000 0.466 283 L N 0.994 121.958 121.223 -0.432 0.000 2.079 283 L HA -0.162 4.151 4.340 -0.044 0.000 0.210 283 L C 0.285 176.957 176.870 -0.329 0.000 1.081 283 L CA 1.072 55.640 54.840 -0.454 0.000 0.752 283 L CB -0.562 41.143 42.059 -0.590 0.000 0.896 283 L HN 0.308 nan 8.230 nan 0.000 0.433 284 E N -0.835 119.165 120.200 -0.334 0.000 2.320 284 E HA -0.197 4.127 4.350 -0.044 0.000 0.234 284 E C 0.255 176.737 176.600 -0.197 0.000 1.183 284 E CA 0.039 56.303 56.400 -0.226 0.000 0.713 284 E CB -1.253 28.358 29.700 -0.147 0.000 1.226 284 E HN 0.529 nan 8.360 nan 0.000 0.382 285 A N 1.361 124.042 122.820 -0.232 0.000 2.483 285 A HA 0.347 4.641 4.320 -0.044 0.000 0.238 285 A C -1.497 176.056 177.584 -0.052 0.000 1.070 285 A CA -0.715 51.246 52.037 -0.128 0.000 0.770 285 A CB 0.154 19.110 19.000 -0.074 0.000 1.008 285 A HN 0.088 nan 8.150 nan 0.000 0.497 286 P HA 0.265 nan 4.420 nan 0.000 0.274 286 P C -0.714 176.611 177.300 0.041 0.000 1.246 286 P CA -0.255 62.841 63.100 -0.007 0.000 0.795 286 P CB 0.745 32.429 31.700 -0.028 0.000 1.006 287 V N 2.280 122.215 119.914 0.034 0.000 2.385 287 V HA 0.238 4.332 4.120 -0.044 0.000 0.269 287 V C 0.390 176.507 176.094 0.039 0.000 1.043 287 V CA -0.189 62.139 62.300 0.047 0.000 0.906 287 V CB 1.137 32.977 31.823 0.030 0.000 0.995 287 V HN 0.263 nan 8.190 nan 0.000 0.467 288 V N 4.052 124.000 119.914 0.056 0.000 2.760 288 V HA 0.454 4.548 4.120 -0.044 0.000 0.309 288 V C 0.221 176.347 176.094 0.054 0.000 1.077 288 V CA -0.748 61.578 62.300 0.044 0.000 0.910 288 V CB 2.492 34.339 31.823 0.040 0.000 1.008 288 V HN 0.940 nan 8.190 nan 0.000 0.424 289 S N 3.319 119.045 115.700 0.042 0.000 2.573 289 S HA 0.524 4.968 4.470 -0.044 0.000 0.277 289 S C 0.476 175.106 174.600 0.050 0.000 1.346 289 S CA 0.089 58.318 58.200 0.049 0.000 1.034 289 S CB 0.867 64.091 63.200 0.041 0.000 0.879 289 S HN 1.661 nan 8.310 nan 0.000 0.528 290 A N 2.653 125.506 122.820 0.055 0.000 2.531 290 A HA 0.389 4.683 4.320 -0.044 0.000 0.236 290 A C 0.807 178.404 177.584 0.023 0.000 1.062 290 A CA -0.204 51.853 52.037 0.034 0.000 0.760 290 A CB -0.628 18.383 19.000 0.018 0.000 0.995 290 A HN 0.884 nan 8.150 nan 0.000 0.501 291 T N 2.650 117.211 114.554 0.010 0.000 2.834 291 T HA 0.405 4.729 4.350 -0.044 0.000 0.298 291 T C 0.924 175.629 174.700 0.007 0.000 0.966 291 T CA 0.698 62.805 62.100 0.012 0.000 1.141 291 T CB 0.041 68.913 68.868 0.007 0.000 0.905 291 T HN 0.947 nan 8.240 nan 0.000 0.535 292 T N 0.162 114.728 114.554 0.020 0.000 2.936 292 T HA 0.647 4.971 4.350 -0.044 0.000 0.282 292 T C 1.711 176.427 174.700 0.027 0.000 1.003 292 T CA -0.518 61.594 62.100 0.021 0.000 1.005 292 T CB 1.231 70.116 68.868 0.028 0.000 1.097 292 T HN 0.424 nan 8.240 nan 0.000 0.532 293 A N -0.054 122.782 122.820 0.026 0.000 1.908 293 A HA -0.119 4.174 4.320 -0.044 0.000 0.218 293 A C 2.386 179.995 177.584 0.042 0.000 1.181 293 A CA 1.886 53.942 52.037 0.031 0.000 0.627 293 A CB -1.219 17.797 19.000 0.027 0.000 0.818 293 A HN 0.963 nan 8.150 nan 0.000 0.445 294 Q N -0.428 119.397 119.800 0.042 0.000 2.096 294 Q HA -0.251 4.062 4.340 -0.044 0.000 0.204 294 Q C 1.304 177.352 176.000 0.079 0.000 0.982 294 Q CA 1.935 57.768 55.803 0.051 0.000 0.850 294 Q CB -0.257 28.501 28.738 0.033 0.000 0.901 294 Q HN 0.617 nan 8.270 nan 0.000 0.422 295 D N 0.481 120.925 120.400 0.073 0.000 2.123 295 D HA -0.160 4.454 4.640 -0.044 0.000 0.196 295 D C 1.807 178.169 176.300 0.103 0.000 0.992 295 D CA 1.366 55.425 54.000 0.099 0.000 0.833 295 D CB -0.027 40.812 40.800 0.066 0.000 0.954 295 D HN 0.220 nan 8.370 nan 0.000 0.455 296 K N 0.538 120.980 120.400 0.071 0.000 2.057 296 K HA -0.091 4.202 4.320 -0.044 0.000 0.206 296 K C 2.156 178.797 176.600 0.068 0.000 1.050 296 K CA 0.899 57.222 56.287 0.060 0.000 0.935 296 K CB 0.004 32.532 32.500 0.048 0.000 0.715 296 K HN 0.142 nan 8.250 nan 0.000 0.439 297 E N -0.417 119.830 120.200 0.079 0.000 2.085 297 E HA -0.238 4.085 4.350 -0.044 0.000 0.194 297 E C 2.027 178.695 176.600 0.113 0.000 0.994 297 E CA 1.221 57.670 56.400 0.082 0.000 0.801 297 E CB -0.110 29.635 29.700 0.076 0.000 0.743 297 E HN 0.421 nan 8.360 nan 0.000 0.453 298 H N -0.234 118.856 119.070 0.032 0.000 2.389 298 H HA -0.007 4.523 4.556 -0.044 0.000 0.299 298 H C 1.945 177.298 175.328 0.043 0.000 1.081 298 H CA 1.150 57.218 56.048 0.033 0.000 1.345 298 H CB 0.185 29.963 29.762 0.026 0.000 1.393 298 H HN 0.184 nan 8.280 nan 0.000 0.520 299 A N 1.158 123.891 122.820 -0.144 0.000 1.969 299 A HA -0.064 4.230 4.320 -0.044 0.000 0.218 299 A C 2.544 180.099 177.584 -0.049 0.000 1.169 299 A CA 0.991 52.934 52.037 -0.158 0.000 0.635 299 A CB -0.623 18.352 19.000 -0.042 0.000 0.810 299 A HN 0.446 nan 8.150 nan 0.000 0.445 300 I N 0.052 120.626 120.570 0.007 0.000 2.226 300 I HA -0.262 3.882 4.170 -0.044 0.000 0.245 300 I C 3.079 179.210 176.117 0.023 0.000 1.100 300 I CA 1.713 63.035 61.300 0.037 0.000 1.374 300 I CB -0.249 37.779 38.000 0.046 0.000 1.057 300 I HN 0.421 nan 8.210 nan 0.000 0.413 301 K N 0.925 121.332 120.400 0.011 0.000 2.148 301 K HA -0.071 4.223 4.320 -0.044 0.000 0.204 301 K C 1.825 178.424 176.600 -0.001 0.000 1.050 301 K CA 1.236 57.536 56.287 0.023 0.000 0.942 301 K CB -1.146 31.395 32.500 0.069 0.000 0.724 301 K HN 0.344 nan 8.250 nan 0.000 0.446 302 L N -0.248 120.935 121.223 -0.066 0.000 2.093 302 L HA -0.038 4.275 4.340 -0.044 0.000 0.208 302 L C 2.680 179.563 176.870 0.021 0.000 1.085 302 L CA 1.053 55.867 54.840 -0.045 0.000 0.755 302 L CB -0.374 41.617 42.059 -0.113 0.000 0.904 302 L HN 0.294 nan 8.230 nan 0.000 0.435 303 I N 0.382 120.981 120.570 0.048 0.000 2.179 303 I HA -0.297 3.847 4.170 -0.044 0.000 0.242 303 I C 3.140 179.288 176.117 0.052 0.000 1.088 303 I CA 1.745 63.098 61.300 0.088 0.000 1.357 303 I CB -0.640 37.435 38.000 0.126 0.000 1.051 303 I HN 0.349 nan 8.210 nan 0.000 0.409 304 E N 0.884 121.106 120.200 0.038 0.000 2.051 304 E HA -0.319 4.004 4.350 -0.044 0.000 0.192 304 E C 1.996 178.611 176.600 0.024 0.000 0.991 304 E CA 1.574 57.990 56.400 0.027 0.000 0.799 304 E CB -0.913 28.803 29.700 0.026 0.000 0.748 304 E HN 0.667 nan 8.360 nan 0.000 0.449 305 E N -0.368 119.847 120.200 0.026 0.000 2.171 305 E HA -0.086 4.237 4.350 -0.044 0.000 0.197 305 E C 2.050 178.662 176.600 0.021 0.000 0.997 305 E CA 1.003 57.417 56.400 0.025 0.000 0.810 305 E CB -0.228 29.489 29.700 0.029 0.000 0.738 305 E HN 0.501 nan 8.360 nan 0.000 0.467 306 A N -0.412 122.422 122.820 0.023 0.000 2.208 306 A HA 0.266 4.559 4.320 -0.044 0.000 0.209 306 A C 1.693 179.280 177.584 0.006 0.000 1.161 306 A CA 0.874 52.919 52.037 0.014 0.000 0.782 306 A CB -0.196 18.814 19.000 0.017 0.000 0.816 306 A HN 0.473 nan 8.150 nan 0.000 0.477 307 G N -1.507 107.299 108.800 0.010 0.000 2.157 307 G HA2 -0.199 3.735 3.960 -0.044 0.000 0.239 307 G HA3 -0.199 3.735 3.960 -0.044 0.000 0.239 307 G C 0.144 175.048 174.900 0.006 0.000 0.982 307 G CA 0.357 45.460 45.100 0.006 0.000 0.650 307 G HN 0.411 nan 8.290 nan 0.000 0.527 308 L N 0.000 121.232 121.223 0.015 0.000 2.949 308 L HA 0.000 4.314 4.340 -0.044 0.000 0.249 308 L CA 0.000 54.850 54.840 0.016 0.000 0.813 308 L CB 0.000 42.082 42.059 0.038 0.000 0.961 308 L HN 0.000 nan 8.230 nan 0.000 0.502