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 1tje_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPVITLPDGS QRHYDHAVSP MDVALDIGPG LAKACIAGRV NGELVDACDL DATA SEQUENCE IENDAQLSII TAKDEEGLEI IRHSCAHLLG HAIKQLWPHT KMAIGPVIDN DATA SEQUENCE GFYYDVDLDR TLTQEDVEAL EKRMHELAEK NYDVIKKKVS WHEARETFAN DATA SEQUENCE RGESYKVSIL DENIAHDDKP GLYFHEEYVD MCRGPHVPNM RFCHHFKLMK DATA SEQUENCE TAGAYWRGDS NNKMLQRIYG TAWA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.344 176.300 0.073 0.000 1.140 1 M CA 0.000 55.351 55.300 0.085 0.000 0.988 1 M CB 0.000 32.655 32.600 0.092 0.000 1.302 2 P HA 0.280 nan 4.420 nan 0.000 0.275 2 P C -0.608 176.717 177.300 0.041 0.000 1.227 2 P CA -0.196 62.922 63.100 0.030 0.000 0.781 2 P CB 1.629 33.324 31.700 -0.008 0.000 0.906 3 V N 4.876 124.770 119.914 -0.033 0.000 2.350 3 V HA 0.188 4.311 4.120 0.004 0.000 0.276 3 V C 0.449 176.488 176.094 -0.091 0.000 1.028 3 V CA -0.472 61.724 62.300 -0.174 0.000 0.860 3 V CB 0.826 32.471 31.823 -0.295 0.000 0.990 3 V HN 0.365 nan 8.190 nan 0.000 0.453 4 I N 4.534 125.085 120.570 -0.032 0.000 2.321 4 I HA 0.393 4.565 4.170 0.004 0.000 0.291 4 I C 0.574 176.682 176.117 -0.015 0.000 0.998 4 I CA 0.387 61.694 61.300 0.012 0.000 1.227 4 I CB 1.672 39.735 38.000 0.106 0.000 1.368 4 I HN 0.519 nan 8.210 nan 0.000 0.466 5 T N 7.034 121.575 114.554 -0.021 0.000 2.794 5 T HA 0.639 4.991 4.350 0.004 0.000 0.280 5 T C 0.131 174.830 174.700 -0.001 0.000 0.987 5 T CA -0.527 61.563 62.100 -0.017 0.000 0.993 5 T CB 0.772 69.628 68.868 -0.021 0.000 0.939 5 T HN 0.234 nan 8.240 nan 0.000 0.449 6 L N 4.223 125.450 121.223 0.006 0.000 2.416 6 L HA 0.339 4.682 4.340 0.004 0.000 0.262 6 L C -1.292 175.582 176.870 0.007 0.000 1.093 6 L CA -2.518 52.328 54.840 0.010 0.000 0.801 6 L CB 0.912 42.982 42.059 0.017 0.000 1.191 6 L HN 0.373 nan 8.230 nan 0.000 0.459 7 P HA -0.193 nan 4.420 nan 0.000 0.217 7 P C 0.508 177.812 177.300 0.007 0.000 1.148 7 P CA 1.196 64.299 63.100 0.006 0.000 0.828 7 P CB 0.003 31.707 31.700 0.006 0.000 0.783 8 D N -2.171 118.234 120.400 0.009 0.000 2.349 8 D HA 0.063 4.705 4.640 0.004 0.000 0.224 8 D C 1.462 177.768 176.300 0.009 0.000 1.029 8 D CA 0.716 54.722 54.000 0.010 0.000 0.879 8 D CB -0.881 39.926 40.800 0.012 0.000 0.906 8 D HN 0.249 nan 8.370 nan 0.000 0.528 9 G N 0.198 109.003 108.800 0.008 0.000 2.217 9 G HA2 -0.299 3.663 3.960 0.004 0.000 0.246 9 G HA3 -0.299 3.663 3.960 0.004 0.000 0.246 9 G C 0.440 175.346 174.900 0.009 0.000 0.990 9 G CA 0.367 45.472 45.100 0.008 0.000 0.627 9 G HN 0.861 nan 8.290 nan 0.000 0.522 10 S N 0.216 115.922 115.700 0.010 0.000 2.572 10 S HA 0.598 5.071 4.470 0.004 0.000 0.279 10 S C -0.053 174.551 174.600 0.006 0.000 1.341 10 S CA 0.252 58.460 58.200 0.012 0.000 1.043 10 S CB 1.473 64.681 63.200 0.015 0.000 0.887 10 S HN 0.643 nan 8.310 nan 0.000 0.516 11 Q N 1.065 120.867 119.800 0.005 0.000 2.394 11 Q HA 0.546 4.888 4.340 0.004 0.000 0.273 11 Q C -0.945 175.035 176.000 -0.033 0.000 1.089 11 Q CA -0.735 55.052 55.803 -0.026 0.000 0.812 11 Q CB 2.252 30.965 28.738 -0.041 0.000 1.353 11 Q HN 0.667 nan 8.270 nan 0.000 0.438 12 R N 1.272 121.720 120.500 -0.087 0.000 2.451 12 R HA 0.367 4.710 4.340 0.004 0.000 0.307 12 R C -1.018 175.119 176.300 -0.272 0.000 0.965 12 R CA -0.625 55.381 56.100 -0.155 0.000 0.865 12 R CB 1.446 31.693 30.300 -0.088 0.000 1.174 12 R HN 0.542 nan 8.270 nan 0.000 0.455 13 H N 3.263 122.179 119.070 -0.257 0.000 2.562 13 H HA 0.185 4.743 4.556 0.004 0.000 0.314 13 H C -0.693 174.442 175.328 -0.322 0.000 1.079 13 H CA 0.204 56.151 56.048 -0.168 0.000 1.349 13 H CB 1.008 30.712 29.762 -0.097 0.000 1.432 13 H HN 0.449 nan 8.280 nan 0.000 0.479 14 Y N 1.081 121.403 120.300 0.037 0.000 2.485 14 Y HA 0.045 4.597 4.550 0.004 0.000 0.345 14 Y C 0.818 176.740 175.900 0.035 0.000 0.998 14 Y CA -0.945 57.146 58.100 -0.015 0.000 1.059 14 Y CB 1.480 39.818 38.460 -0.203 0.000 1.234 14 Y HN 0.599 nan 8.280 nan 0.000 0.461 15 D N -0.903 119.673 120.400 0.293 0.000 2.402 15 D HA 0.049 4.691 4.640 0.004 0.000 0.216 15 D C -0.278 176.200 176.300 0.297 0.000 1.128 15 D CA 0.198 54.344 54.000 0.244 0.000 0.833 15 D CB -0.153 40.765 40.800 0.197 0.000 0.971 15 D HN 0.624 nan 8.370 nan 0.000 0.503 16 H N -2.220 116.925 119.070 0.126 0.000 3.037 16 H HA 0.650 5.209 4.556 0.004 0.000 0.355 16 H C -1.098 174.248 175.328 0.030 0.000 1.263 16 H CA -1.166 54.922 56.048 0.067 0.000 1.129 16 H CB 0.701 30.497 29.762 0.056 0.000 1.861 16 H HN -0.037 nan 8.280 nan 0.000 0.546 17 A N 1.370 124.177 122.820 -0.022 0.000 2.498 17 A HA 0.476 4.799 4.320 0.004 0.000 0.239 17 A C 0.526 177.967 177.584 -0.239 0.000 1.068 17 A CA 0.385 52.350 52.037 -0.119 0.000 0.766 17 A CB -0.277 18.701 19.000 -0.036 0.000 1.003 17 A HN 0.956 nan 8.150 nan 0.000 0.497 18 V N 0.232 119.948 119.914 -0.330 0.000 3.007 18 V HA 0.875 4.997 4.120 0.004 0.000 0.311 18 V C 0.015 175.961 176.094 -0.246 0.000 1.120 18 V CA -0.155 61.914 62.300 -0.385 0.000 0.980 18 V CB 1.369 32.703 31.823 -0.815 0.000 1.033 18 V HN 1.386 nan 8.190 nan 0.000 0.429 19 S N 1.261 116.855 115.700 -0.175 0.000 2.722 19 S HA 0.672 5.144 4.470 0.004 0.000 0.292 19 S C -2.020 172.516 174.600 -0.107 0.000 1.135 19 S CA -1.487 56.648 58.200 -0.109 0.000 1.003 19 S CB 1.576 64.740 63.200 -0.060 0.000 1.067 19 S HN 0.582 nan 8.310 nan 0.000 0.546 20 P HA -0.098 nan 4.420 nan 0.000 0.216 20 P C 1.553 178.832 177.300 -0.035 0.000 1.150 20 P CA 1.005 64.075 63.100 -0.051 0.000 0.837 20 P CB -0.047 31.632 31.700 -0.035 0.000 0.786 21 M N -0.387 119.198 119.600 -0.025 0.000 2.159 21 M HA -0.137 4.345 4.480 0.004 0.000 0.263 21 M C 1.233 177.530 176.300 -0.006 0.000 1.063 21 M CA 1.813 57.111 55.300 -0.004 0.000 1.110 21 M CB -1.135 31.470 32.600 0.009 0.000 1.374 21 M HN -0.225 nan 8.290 nan 0.000 0.411 22 D N -0.686 119.694 120.400 -0.033 0.000 2.117 22 D HA -0.136 4.506 4.640 0.004 0.000 0.197 22 D C 2.099 178.389 176.300 -0.018 0.000 0.987 22 D CA 1.637 55.617 54.000 -0.033 0.000 0.829 22 D CB -0.393 40.349 40.800 -0.096 0.000 0.961 22 D HN 0.295 nan 8.370 nan 0.000 0.460 23 V N 1.482 121.364 119.914 -0.053 0.000 2.427 23 V HA -0.180 3.942 4.120 0.004 0.000 0.248 23 V C 2.564 178.687 176.094 0.050 0.000 1.051 23 V CA 1.567 63.878 62.300 0.018 0.000 1.048 23 V CB -0.775 31.044 31.823 -0.007 0.000 0.666 23 V HN 0.155 nan 8.190 nan 0.000 0.456 24 A N -0.310 122.526 122.820 0.026 0.000 1.908 24 A HA -0.186 4.136 4.320 0.004 0.000 0.218 24 A C 2.280 179.891 177.584 0.045 0.000 1.181 24 A CA 1.837 53.895 52.037 0.034 0.000 0.627 24 A CB -0.579 18.438 19.000 0.028 0.000 0.818 24 A HN 0.464 nan 8.150 nan 0.000 0.445 25 L N -0.559 120.691 121.223 0.045 0.000 2.083 25 L HA -0.190 4.152 4.340 0.004 0.000 0.209 25 L C 1.801 178.707 176.870 0.061 0.000 1.083 25 L CA 1.708 56.578 54.840 0.050 0.000 0.752 25 L CB -0.539 41.549 42.059 0.048 0.000 0.899 25 L HN 0.373 nan 8.230 nan 0.000 0.433 26 D N -0.129 120.319 120.400 0.081 0.000 2.178 26 D HA -0.143 4.499 4.640 0.004 0.000 0.202 26 D C 2.169 178.514 176.300 0.074 0.000 0.974 26 D CA 1.127 55.186 54.000 0.098 0.000 0.841 26 D CB 0.070 40.969 40.800 0.165 0.000 0.953 26 D HN 0.371 nan 8.370 nan 0.000 0.478 27 I N -0.259 120.351 120.570 0.066 0.000 2.333 27 I HA 0.082 4.255 4.170 0.004 0.000 0.246 27 I C 1.316 177.458 176.117 0.041 0.000 1.106 27 I CA 0.715 62.046 61.300 0.051 0.000 1.411 27 I CB 0.110 38.138 38.000 0.047 0.000 1.082 27 I HN -0.011 nan 8.210 nan 0.000 0.420 28 G N -0.665 108.159 108.800 0.041 0.000 2.411 28 G HA2 0.200 4.163 3.960 0.004 0.000 0.295 28 G HA3 0.200 4.163 3.960 0.004 0.000 0.295 28 G C -2.528 172.393 174.900 0.036 0.000 1.542 28 G CA -0.463 44.658 45.100 0.035 0.000 0.814 28 G HN -0.282 nan 8.290 nan 0.000 0.557 29 P HA -0.034 nan 4.420 nan 0.000 0.217 29 P C 1.872 179.191 177.300 0.032 0.000 1.150 29 P CA 1.726 64.844 63.100 0.030 0.000 0.832 29 P CB 0.086 31.801 31.700 0.024 0.000 0.787 30 G N 0.631 109.450 108.800 0.031 0.000 2.418 30 G HA2 -0.229 3.734 3.960 0.004 0.000 0.217 30 G HA3 -0.229 3.734 3.960 0.004 0.000 0.217 30 G C 1.539 176.465 174.900 0.045 0.000 1.158 30 G CA 0.554 45.675 45.100 0.034 0.000 0.771 30 G HN 0.229 nan 8.290 nan 0.000 0.545 31 L N 1.341 122.590 121.223 0.043 0.000 2.093 31 L HA 0.200 4.542 4.340 0.004 0.000 0.208 31 L C 3.024 179.928 176.870 0.056 0.000 1.085 31 L CA 1.996 56.864 54.840 0.047 0.000 0.755 31 L CB -0.665 41.417 42.059 0.039 0.000 0.904 31 L HN 0.230 nan 8.230 nan 0.000 0.435 32 A N -0.729 122.123 122.820 0.054 0.000 1.930 32 A HA -0.249 4.073 4.320 0.004 0.000 0.217 32 A C 2.446 180.082 177.584 0.087 0.000 1.175 32 A CA 1.847 53.920 52.037 0.060 0.000 0.627 32 A CB -0.562 18.468 19.000 0.050 0.000 0.815 32 A HN 0.485 nan 8.150 nan 0.000 0.443 33 K N -0.422 120.025 120.400 0.078 0.000 2.148 33 K HA 0.016 4.339 4.320 0.004 0.000 0.204 33 K C 1.877 178.580 176.600 0.172 0.000 1.050 33 K CA 1.074 57.412 56.287 0.084 0.000 0.942 33 K CB -0.231 32.289 32.500 0.033 0.000 0.724 33 K HN 0.369 nan 8.250 nan 0.000 0.446 34 A N 0.467 123.384 122.820 0.163 0.000 2.123 34 A HA 0.002 4.325 4.320 0.004 0.000 0.214 34 A C 0.861 178.565 177.584 0.200 0.000 1.152 34 A CA 0.195 52.364 52.037 0.219 0.000 0.728 34 A CB -0.530 18.544 19.000 0.124 0.000 0.814 34 A HN 0.500 nan 8.150 nan 0.000 0.464 35 C N 0.543 119.920 119.300 0.129 0.000 2.638 35 C HA 0.335 4.797 4.460 0.004 0.000 0.410 35 C C 1.549 176.466 174.990 -0.121 0.000 1.404 35 C CA -0.034 58.994 59.018 0.017 0.000 1.651 35 C CB -1.591 26.164 27.740 0.026 0.000 2.495 35 C HN 0.570 nan 8.230 nan 0.000 0.606 36 I N 4.340 124.737 120.570 -0.288 0.000 3.445 36 I HA 0.303 4.476 4.170 0.004 0.000 0.288 36 I C 1.243 177.208 176.117 -0.253 0.000 1.198 36 I CA 0.786 61.778 61.300 -0.514 0.000 1.417 36 I CB -0.025 37.609 38.000 -0.610 0.000 1.205 36 I HN 0.820 nan 8.210 nan 0.000 0.448 37 A N -0.201 122.525 122.820 -0.157 0.000 2.588 37 A HA 0.787 5.109 4.320 0.004 0.000 0.309 37 A C -0.952 176.595 177.584 -0.061 0.000 1.173 37 A CA -0.006 51.975 52.037 -0.093 0.000 0.631 37 A CB 0.569 19.511 19.000 -0.098 0.000 1.364 37 A HN 0.141 nan 8.150 nan 0.000 0.526 38 G N -0.795 107.980 108.800 -0.042 0.000 2.695 38 G HA2 0.626 4.588 3.960 0.004 0.000 0.290 38 G HA3 0.626 4.588 3.960 0.004 0.000 0.290 38 G C -1.415 173.470 174.900 -0.025 0.000 1.410 38 G CA -0.596 44.485 45.100 -0.032 0.000 0.844 38 G HN 0.710 nan 8.290 nan 0.000 0.478 39 R N 0.366 120.854 120.500 -0.020 0.000 2.409 39 R HA 0.586 4.929 4.340 0.004 0.000 0.313 39 R C -1.532 174.760 176.300 -0.013 0.000 0.953 39 R CA -0.431 55.660 56.100 -0.015 0.000 0.849 39 R CB 1.877 32.169 30.300 -0.014 0.000 1.171 39 R HN 0.302 nan 8.270 nan 0.000 0.458 40 V N 5.774 125.681 119.914 -0.012 0.000 2.350 40 V HA 0.210 4.332 4.120 0.004 0.000 0.285 40 V C -0.182 175.907 176.094 -0.008 0.000 1.014 40 V CA -0.873 61.420 62.300 -0.012 0.000 0.831 40 V CB 1.389 33.202 31.823 -0.016 0.000 1.000 40 V HN 0.961 nan 8.190 nan 0.000 0.433 41 N N 4.427 123.122 118.700 -0.007 0.000 2.727 41 N HA -0.224 4.519 4.740 0.004 0.000 0.249 41 N C 1.220 176.729 175.510 -0.002 0.000 1.048 41 N CA 1.486 54.533 53.050 -0.004 0.000 0.714 41 N CB -1.018 37.468 38.487 -0.003 0.000 0.959 41 N HN 1.462 nan 8.380 nan 0.000 0.544 42 G N -1.536 107.262 108.800 -0.003 0.000 2.225 42 G HA2 -0.311 3.651 3.960 0.004 0.000 0.254 42 G HA3 -0.311 3.651 3.960 0.004 0.000 0.254 42 G C -0.277 174.623 174.900 -0.001 0.000 0.988 42 G CA 0.565 45.664 45.100 -0.002 0.000 0.625 42 G HN 0.433 nan 8.290 nan 0.000 0.527 43 E N 0.384 120.584 120.200 -0.001 0.000 2.166 43 E HA 0.561 4.913 4.350 0.004 0.000 0.275 43 E C 0.527 177.126 176.600 -0.001 0.000 0.941 43 E CA -0.714 55.687 56.400 0.002 0.000 0.784 43 E CB 1.588 31.292 29.700 0.007 0.000 1.115 43 E HN 0.364 nan 8.360 nan 0.000 0.399 44 L N 2.581 123.803 121.223 -0.003 0.000 2.416 44 L HA 0.197 4.539 4.340 0.004 0.000 0.272 44 L C 0.405 177.276 176.870 0.001 0.000 1.161 44 L CA -0.303 54.532 54.840 -0.009 0.000 0.845 44 L CB 0.401 42.448 42.059 -0.019 0.000 1.119 44 L HN 0.307 nan 8.230 nan 0.000 0.464 45 V N -0.642 119.271 119.914 -0.001 0.000 3.130 45 V HA 0.512 4.635 4.120 0.004 0.000 0.310 45 V C -0.537 175.567 176.094 0.016 0.000 1.158 45 V CA -1.144 61.166 62.300 0.016 0.000 1.029 45 V CB 2.093 33.922 31.823 0.009 0.000 1.057 45 V HN 0.557 nan 8.190 nan 0.000 0.436 46 D N 0.870 121.298 120.400 0.047 0.000 2.357 46 D HA 0.410 5.052 4.640 0.004 0.000 0.242 46 D C 1.194 177.507 176.300 0.020 0.000 1.153 46 D CA 0.544 54.578 54.000 0.057 0.000 0.918 46 D CB 2.100 42.978 40.800 0.129 0.000 1.181 46 D HN 0.929 nan 8.370 nan 0.000 0.435 47 A N 1.122 123.947 122.820 0.010 0.000 2.070 47 A HA -0.168 4.154 4.320 0.004 0.000 0.220 47 A C 2.081 179.665 177.584 0.001 0.000 1.159 47 A CA 1.235 53.269 52.037 -0.005 0.000 0.656 47 A CB -0.634 18.361 19.000 -0.008 0.000 0.800 47 A HN 0.748 nan 8.150 nan 0.000 0.453 48 C N -1.515 117.794 119.300 0.014 0.000 2.696 48 C HA 0.249 4.711 4.460 0.004 0.000 0.264 48 C C -0.046 174.941 174.990 -0.006 0.000 1.288 48 C CA -1.176 57.845 59.018 0.005 0.000 1.717 48 C CB -1.087 26.661 27.740 0.014 0.000 1.893 48 C HN 0.384 nan 8.230 nan 0.000 0.577 49 D N 2.304 122.702 120.400 -0.003 0.000 2.390 49 D HA 0.302 4.944 4.640 0.004 0.000 0.249 49 D C 0.090 176.374 176.300 -0.026 0.000 1.144 49 D CA 0.466 54.461 54.000 -0.008 0.000 0.880 49 D CB 0.843 41.645 40.800 0.004 0.000 1.182 49 D HN 0.470 nan 8.370 nan 0.000 0.451 50 L N 2.726 123.932 121.223 -0.028 0.000 2.380 50 L HA 0.250 4.592 4.340 0.004 0.000 0.273 50 L C 0.536 177.377 176.870 -0.048 0.000 1.138 50 L CA -0.313 54.500 54.840 -0.045 0.000 0.832 50 L CB 0.475 42.515 42.059 -0.032 0.000 1.124 50 L HN 0.186 nan 8.230 nan 0.000 0.454 51 I N 3.454 123.977 120.570 -0.078 0.000 2.307 51 I HA 0.111 4.283 4.170 0.004 0.000 0.289 51 I C 0.939 177.014 176.117 -0.070 0.000 1.021 51 I CA -0.301 60.956 61.300 -0.071 0.000 1.224 51 I CB 1.245 39.188 38.000 -0.094 0.000 1.376 51 I HN 0.682 nan 8.210 nan 0.000 0.470 52 E N 4.147 124.325 120.200 -0.038 0.000 2.140 52 E HA 0.101 4.453 4.350 0.004 0.000 0.191 52 E C 0.128 176.720 176.600 -0.013 0.000 0.973 52 E CA 0.711 57.097 56.400 -0.022 0.000 0.829 52 E CB 0.244 29.940 29.700 -0.006 0.000 0.781 52 E HN 0.597 nan 8.360 nan 0.000 0.466 53 N N 1.393 120.085 118.700 -0.012 0.000 2.453 53 N HA 0.128 4.870 4.740 0.004 0.000 0.290 53 N C -0.827 174.677 175.510 -0.010 0.000 1.250 53 N CA -0.570 52.478 53.050 -0.004 0.000 0.815 53 N CB 1.103 39.591 38.487 0.002 0.000 1.381 53 N HN -0.164 nan 8.380 nan 0.000 0.510 54 D N 0.524 120.921 120.400 -0.005 0.000 2.563 54 D HA 0.315 4.957 4.640 0.004 0.000 0.229 54 D C -0.202 176.089 176.300 -0.016 0.000 1.159 54 D CA 1.104 55.095 54.000 -0.015 0.000 0.869 54 D CB 0.336 41.129 40.800 -0.013 0.000 1.203 54 D HN 0.620 nan 8.370 nan 0.000 0.478 55 A N 1.346 124.154 122.820 -0.021 0.000 2.583 55 A HA 0.391 4.713 4.320 0.004 0.000 0.292 55 A C -1.471 176.103 177.584 -0.017 0.000 1.045 55 A CA -0.933 51.093 52.037 -0.017 0.000 0.672 55 A CB 1.283 20.271 19.000 -0.019 0.000 1.283 55 A HN 0.305 nan 8.150 nan 0.000 0.419 56 Q N 0.332 120.125 119.800 -0.012 0.000 2.274 56 Q HA 0.531 4.873 4.340 0.004 0.000 0.256 56 Q C -1.320 174.674 176.000 -0.010 0.000 0.927 56 Q CA -0.334 55.464 55.803 -0.009 0.000 0.939 56 Q CB 1.745 30.479 28.738 -0.006 0.000 1.201 56 Q HN 0.707 nan 8.270 nan 0.000 0.426 57 L N 1.838 123.057 121.223 -0.008 0.000 2.386 57 L HA 0.574 4.916 4.340 0.004 0.000 0.271 57 L C -0.967 175.901 176.870 -0.005 0.000 0.993 57 L CA -0.167 54.667 54.840 -0.009 0.000 0.819 57 L CB 2.200 44.252 42.059 -0.012 0.000 1.294 57 L HN 0.638 nan 8.230 nan 0.000 0.414 58 S N 4.732 120.428 115.700 -0.007 0.000 2.548 58 S HA 0.736 5.209 4.470 0.004 0.000 0.286 58 S C -0.867 173.727 174.600 -0.010 0.000 1.098 58 S CA -0.884 57.313 58.200 -0.005 0.000 0.930 58 S CB 1.580 64.777 63.200 -0.005 0.000 1.070 58 S HN 0.474 nan 8.310 nan 0.000 0.480 59 I N 2.992 123.558 120.570 -0.007 0.000 2.331 59 I HA 0.356 4.528 4.170 0.004 0.000 0.292 59 I C -0.241 175.865 176.117 -0.019 0.000 0.998 59 I CA -0.967 60.326 61.300 -0.012 0.000 1.267 59 I CB 1.018 39.018 38.000 -0.001 0.000 1.386 59 I HN 0.650 nan 8.210 nan 0.000 0.476 60 I N 6.092 126.639 120.570 -0.037 0.000 2.365 60 I HA 0.291 4.463 4.170 0.004 0.000 0.291 60 I C 0.819 176.894 176.117 -0.070 0.000 1.004 60 I CA -0.041 61.228 61.300 -0.050 0.000 1.311 60 I CB 1.241 39.201 38.000 -0.067 0.000 1.401 60 I HN 0.647 nan 8.210 nan 0.000 0.491 61 T N 1.747 116.273 114.554 -0.047 0.000 2.858 61 T HA 0.620 4.972 4.350 0.004 0.000 0.285 61 T C 0.898 175.583 174.700 -0.025 0.000 1.052 61 T CA -0.257 61.821 62.100 -0.037 0.000 1.009 61 T CB 1.701 70.583 68.868 0.023 0.000 1.241 61 T HN 0.483 nan 8.240 nan 0.000 0.542 62 A N 0.119 122.956 122.820 0.029 0.000 2.225 62 A HA 0.065 4.387 4.320 0.004 0.000 0.215 62 A C 1.848 179.472 177.584 0.066 0.000 1.164 62 A CA 0.708 52.784 52.037 0.065 0.000 0.710 62 A CB -0.676 18.421 19.000 0.162 0.000 0.780 62 A HN 0.627 nan 8.150 nan 0.000 0.473 63 K N 0.908 121.339 120.400 0.052 0.000 2.400 63 K HA 0.082 4.404 4.320 0.004 0.000 0.194 63 K C -0.453 176.166 176.600 0.032 0.000 1.033 63 K CA 0.174 56.489 56.287 0.047 0.000 1.021 63 K CB -0.017 32.508 32.500 0.043 0.000 0.808 63 K HN 0.473 nan 8.250 nan 0.000 0.505 64 D N 1.344 121.755 120.400 0.018 0.000 2.225 64 D HA 0.061 4.703 4.640 0.004 0.000 0.249 64 D C 1.114 177.420 176.300 0.010 0.000 1.052 64 D CA -0.188 53.817 54.000 0.008 0.000 0.909 64 D CB 1.388 42.183 40.800 -0.008 0.000 1.186 64 D HN -0.063 nan 8.370 nan 0.000 0.431 65 E N 1.341 121.547 120.200 0.010 0.000 2.153 65 E HA -0.189 4.163 4.350 0.004 0.000 0.194 65 E C 1.283 177.883 176.600 0.000 0.000 0.988 65 E CA 1.179 57.587 56.400 0.013 0.000 0.811 65 E CB 0.147 29.854 29.700 0.011 0.000 0.746 65 E HN 0.479 nan 8.360 nan 0.000 0.466 66 E N 0.441 120.633 120.200 -0.014 0.000 2.150 66 E HA -0.100 4.253 4.350 0.004 0.000 0.193 66 E C 2.139 178.710 176.600 -0.048 0.000 0.985 66 E CA 1.088 57.469 56.400 -0.032 0.000 0.814 66 E CB -0.419 29.259 29.700 -0.036 0.000 0.752 66 E HN 0.344 nan 8.360 nan 0.000 0.466 67 G N 1.003 109.775 108.800 -0.045 0.000 2.418 67 G HA2 -0.241 3.722 3.960 0.004 0.000 0.217 67 G HA3 -0.241 3.722 3.960 0.004 0.000 0.217 67 G C 1.512 176.388 174.900 -0.041 0.000 1.158 67 G CA 0.680 45.737 45.100 -0.070 0.000 0.771 67 G HN 0.203 nan 8.290 nan 0.000 0.545 68 L N 0.786 122.014 121.223 0.007 0.000 2.046 68 L HA 0.017 4.359 4.340 0.004 0.000 0.208 68 L C 2.559 179.447 176.870 0.031 0.000 1.077 68 L CA 2.624 57.493 54.840 0.049 0.000 0.747 68 L CB -0.682 41.425 42.059 0.081 0.000 0.896 68 L HN 0.445 nan 8.230 nan 0.000 0.432 69 E N -0.428 119.772 120.200 0.000 0.000 2.077 69 E HA -0.241 4.111 4.350 0.004 0.000 0.193 69 E C 2.231 178.796 176.600 -0.058 0.000 0.989 69 E CA 1.741 58.127 56.400 -0.024 0.000 0.800 69 E CB -0.230 29.443 29.700 -0.044 0.000 0.746 69 E HN 0.651 nan 8.360 nan 0.000 0.452 70 I N 0.714 121.230 120.570 -0.090 0.000 2.226 70 I HA -0.270 3.902 4.170 0.004 0.000 0.245 70 I C 2.354 178.394 176.117 -0.128 0.000 1.100 70 I CA 0.871 62.077 61.300 -0.158 0.000 1.374 70 I CB -0.166 37.720 38.000 -0.191 0.000 1.057 70 I HN 0.204 nan 8.210 nan 0.000 0.413 71 I N 0.386 120.911 120.570 -0.074 0.000 2.208 71 I HA -0.307 3.865 4.170 0.004 0.000 0.245 71 I C 2.722 178.809 176.117 -0.050 0.000 1.097 71 I CA 1.476 62.754 61.300 -0.036 0.000 1.363 71 I CB -0.334 37.683 38.000 0.029 0.000 1.051 71 I HN 0.147 nan 8.210 nan 0.000 0.413 72 R N -0.695 119.800 120.500 -0.008 0.000 2.081 72 R HA -0.193 4.150 4.340 0.004 0.000 0.235 72 R C 2.322 178.541 176.300 -0.135 0.000 1.131 72 R CA 1.488 57.590 56.100 0.003 0.000 0.960 72 R CB -0.546 29.837 30.300 0.137 0.000 0.856 72 R HN 0.496 nan 8.270 nan 0.000 0.436 73 H N -0.416 118.527 119.070 -0.213 0.000 2.353 73 H HA -0.027 4.531 4.556 0.004 0.000 0.300 73 H C 1.804 176.961 175.328 -0.285 0.000 1.090 73 H CA 1.216 57.108 56.048 -0.259 0.000 1.327 73 H CB 0.335 29.893 29.762 -0.340 0.000 1.383 73 H HN 0.112 nan 8.280 nan 0.000 0.508 74 S N -0.653 114.978 115.700 -0.116 0.000 2.423 74 S HA -0.148 4.325 4.470 0.004 0.000 0.231 74 S C 2.215 176.666 174.600 -0.249 0.000 1.014 74 S CA 0.742 58.872 58.200 -0.116 0.000 0.965 74 S CB -0.177 63.043 63.200 0.033 0.000 0.785 74 S HN 0.530 nan 8.310 nan 0.000 0.495 75 C N 1.584 120.621 119.300 -0.438 0.000 2.432 75 C HA 0.110 4.572 4.460 0.004 0.000 0.280 75 C C 2.904 177.358 174.990 -0.894 0.000 1.353 75 C CA 0.316 58.882 59.018 -0.752 0.000 1.766 75 C CB -1.467 25.697 27.740 -0.960 0.000 1.924 75 C HN 0.679 nan 8.230 nan 0.000 0.509 76 A N -0.239 122.123 122.820 -0.764 0.000 1.898 76 A HA -0.183 4.139 4.320 0.004 0.000 0.216 76 A C 1.821 179.463 177.584 0.097 0.000 1.181 76 A CA 1.392 53.272 52.037 -0.262 0.000 0.620 76 A CB -0.966 17.984 19.000 -0.083 0.000 0.819 76 A HN 0.780 nan 8.150 nan 0.000 0.442 77 H N -1.444 117.530 119.070 -0.158 0.000 2.353 77 H HA -0.129 4.429 4.556 0.004 0.000 0.300 77 H C 2.097 177.163 175.328 -0.436 0.000 1.090 77 H CA 1.198 57.108 56.048 -0.229 0.000 1.327 77 H CB -0.035 29.441 29.762 -0.476 0.000 1.383 77 H HN 0.422 nan 8.280 nan 0.000 0.508 78 L N 1.232 122.316 121.223 -0.231 0.000 2.042 78 L HA -0.168 4.175 4.340 0.004 0.000 0.210 78 L C 2.298 179.007 176.870 -0.269 0.000 1.076 78 L CA 1.241 55.951 54.840 -0.215 0.000 0.749 78 L CB -0.682 41.202 42.059 -0.290 0.000 0.893 78 L HN 0.269 nan 8.230 nan 0.000 0.432 79 L N -1.023 120.058 121.223 -0.238 0.000 2.042 79 L HA -0.107 4.235 4.340 0.004 0.000 0.210 79 L C 2.298 179.004 176.870 -0.273 0.000 1.076 79 L CA 1.717 56.470 54.840 -0.145 0.000 0.749 79 L CB -0.951 41.152 42.059 0.072 0.000 0.893 79 L HN 0.405 nan 8.230 nan 0.000 0.432 80 G N -1.576 106.958 108.800 -0.442 0.000 2.421 80 G HA2 -0.373 3.589 3.960 0.004 0.000 0.216 80 G HA3 -0.373 3.589 3.960 0.004 0.000 0.216 80 G C 1.410 175.679 174.900 -1.051 0.000 1.171 80 G CA 0.943 45.590 45.100 -0.754 0.000 0.775 80 G HN 0.532 nan 8.290 nan 0.000 0.543 81 H N 1.583 119.792 119.070 -1.434 0.000 2.319 81 H HA 0.026 4.584 4.556 0.004 0.000 0.299 81 H C 2.662 177.754 175.328 -0.394 0.000 1.092 81 H CA 1.885 57.382 56.048 -0.918 0.000 1.302 81 H CB -0.612 28.843 29.762 -0.511 0.000 1.373 81 H HN 0.278 nan 8.280 nan 0.000 0.497 82 A N 0.601 123.232 122.820 -0.314 0.000 1.873 82 A HA -0.059 4.264 4.320 0.004 0.000 0.215 82 A C 2.776 180.279 177.584 -0.135 0.000 1.186 82 A CA 1.347 53.237 52.037 -0.244 0.000 0.616 82 A CB -0.935 17.962 19.000 -0.172 0.000 0.823 82 A HN 0.526 nan 8.150 nan 0.000 0.442 83 I N -1.024 119.491 120.570 -0.093 0.000 2.493 83 I HA -0.171 4.001 4.170 0.004 0.000 0.254 83 I C 1.704 177.862 176.117 0.068 0.000 1.160 83 I CA 1.106 62.443 61.300 0.061 0.000 1.445 83 I CB 0.035 38.065 38.000 0.049 0.000 1.086 83 I HN 0.126 nan 8.210 nan 0.000 0.433 84 K N 0.308 120.702 120.400 -0.009 0.000 2.366 84 K HA -0.081 4.241 4.320 0.004 0.000 0.198 84 K C 1.831 178.442 176.600 0.020 0.000 1.044 84 K CA 0.801 57.122 56.287 0.057 0.000 0.973 84 K CB -0.038 32.547 32.500 0.141 0.000 0.767 84 K HN 0.543 nan 8.250 nan 0.000 0.475 85 Q N 0.187 119.959 119.800 -0.047 0.000 2.123 85 Q HA 0.080 4.422 4.340 0.004 0.000 0.196 85 Q C 2.197 178.083 176.000 -0.190 0.000 0.958 85 Q CA 0.654 56.399 55.803 -0.097 0.000 0.841 85 Q CB 0.102 28.759 28.738 -0.135 0.000 0.915 85 Q HN 0.208 nan 8.270 nan 0.000 0.455 86 L N -1.037 120.023 121.223 -0.271 0.000 2.072 86 L HA -0.057 4.285 4.340 0.004 0.000 0.205 86 L C 0.722 177.112 176.870 -0.801 0.000 1.079 86 L CA 0.657 55.121 54.840 -0.626 0.000 0.752 86 L CB 0.048 41.563 42.059 -0.906 0.000 0.906 86 L HN 0.300 nan 8.230 nan 0.000 0.436 87 W N -0.450 120.795 121.300 -0.090 0.000 2.387 87 W HA 0.291 4.953 4.660 0.003 0.000 0.285 87 W C -2.154 174.299 176.519 -0.109 0.000 1.011 87 W CA -1.609 55.666 57.345 -0.117 0.000 1.576 87 W CB 0.300 29.708 29.460 -0.086 0.000 1.540 87 W HN -0.095 nan 8.180 nan 0.000 0.383 88 P HA -0.224 nan 4.420 nan 0.000 0.218 88 P C 1.208 178.633 177.300 0.209 0.000 1.146 88 P CA 1.920 65.051 63.100 0.051 0.000 0.813 88 P CB 0.277 31.978 31.700 0.001 0.000 0.778 89 H N -2.381 116.754 119.070 0.107 0.000 2.555 89 H HA 0.116 4.674 4.556 0.003 0.000 0.269 89 H C 0.437 175.807 175.328 0.069 0.000 0.988 89 H CA 0.236 56.331 56.048 0.078 0.000 1.178 89 H CB -1.428 28.378 29.762 0.072 0.000 1.373 89 H HN 0.065 nan 8.280 nan 0.000 0.588 90 T N 2.071 116.733 114.554 0.181 0.000 2.946 90 T HA 0.088 4.440 4.350 0.004 0.000 0.311 90 T C 0.607 175.345 174.700 0.063 0.000 1.063 90 T CA 0.296 62.448 62.100 0.086 0.000 1.139 90 T CB 0.838 69.743 68.868 0.061 0.000 0.994 90 T HN 0.207 nan 8.240 nan 0.000 0.547 91 K N 2.805 123.219 120.400 0.022 0.000 2.244 91 K HA 0.420 4.742 4.320 0.004 0.000 0.260 91 K C -0.325 176.219 176.600 -0.094 0.000 0.951 91 K CA -0.879 55.430 56.287 0.037 0.000 0.826 91 K CB 1.186 33.797 32.500 0.184 0.000 1.108 91 K HN 0.353 nan 8.250 nan 0.000 0.433 92 M N 2.541 122.092 119.600 -0.081 0.000 2.188 92 M HA 0.292 4.774 4.480 0.004 0.000 0.357 92 M C 0.365 176.612 176.300 -0.088 0.000 1.204 92 M CA -0.161 55.049 55.300 -0.150 0.000 1.095 92 M CB 0.780 33.293 32.600 -0.144 0.000 1.604 92 M HN 0.851 nan 8.290 nan 0.000 0.464 93 A N 5.052 127.838 122.820 -0.057 0.000 3.469 93 A HA 0.717 5.039 4.320 0.004 0.000 0.198 93 A C 0.308 178.013 177.584 0.202 0.000 2.008 93 A CA -0.178 51.794 52.037 -0.108 0.000 1.746 93 A CB 0.195 18.985 19.000 -0.350 0.000 1.237 93 A HN 0.719 nan 8.150 nan 0.000 0.358 94 I N -0.070 120.627 120.570 0.212 0.000 2.441 94 I HA 0.538 4.710 4.170 0.004 0.000 0.295 94 I C 0.093 175.997 176.117 -0.356 0.000 0.994 94 I CA -0.344 60.973 61.300 0.028 0.000 1.144 94 I CB 1.986 40.064 38.000 0.131 0.000 1.314 94 I HN 0.507 nan 8.210 nan 0.000 0.445 95 G N 7.037 115.333 108.800 -0.840 0.000 3.712 95 G HA2 0.526 4.488 3.960 0.004 0.000 0.327 95 G HA3 0.526 4.488 3.960 0.004 0.000 0.327 95 G C -2.950 171.581 174.900 -0.615 0.000 1.566 95 G CA -0.893 43.478 45.100 -1.215 0.000 0.953 95 G HN 0.290 nan 8.290 nan 0.000 0.488 96 P HA 0.558 nan 4.420 nan 0.000 0.284 96 P C -0.163 176.864 177.300 -0.454 0.000 1.287 96 P CA -0.623 62.173 63.100 -0.507 0.000 0.824 96 P CB 2.388 33.825 31.700 -0.438 0.000 1.180 97 V N 1.449 121.091 119.914 -0.452 0.000 2.686 97 V HA 0.331 4.453 4.120 0.004 0.000 0.295 97 V C 0.839 176.873 176.094 -0.101 0.000 1.057 97 V CA -0.237 61.931 62.300 -0.219 0.000 1.012 97 V CB 0.688 32.342 31.823 -0.282 0.000 1.006 97 V HN 0.438 nan 8.190 nan 0.000 0.477 98 I N -0.619 119.972 120.570 0.034 0.000 3.239 98 I HA 0.646 4.818 4.170 0.004 0.000 0.314 98 I C -0.848 175.316 176.117 0.080 0.000 1.126 98 I CA -1.222 60.130 61.300 0.088 0.000 0.973 98 I CB 1.841 39.968 38.000 0.210 0.000 1.252 98 I HN 0.274 nan 8.210 nan 0.000 0.463 99 D N 3.206 123.650 120.400 0.073 0.000 2.389 99 D HA 0.070 4.712 4.640 0.004 0.000 0.263 99 D C -0.183 176.160 176.300 0.071 0.000 1.255 99 D CA 1.040 55.074 54.000 0.057 0.000 0.914 99 D CB -0.306 40.519 40.800 0.041 0.000 1.116 99 D HN 0.645 nan 8.370 nan 0.000 0.502 100 N N 1.857 120.606 118.700 0.082 0.000 2.816 100 N HA -0.137 4.605 4.740 0.004 0.000 0.247 100 N C 0.426 176.021 175.510 0.142 0.000 1.100 100 N CA 1.126 54.238 53.050 0.104 0.000 0.687 100 N CB -1.066 37.461 38.487 0.067 0.000 1.003 100 N HN 0.731 nan 8.380 nan 0.000 0.554 101 G N -0.738 108.170 108.800 0.180 0.000 2.373 101 G HA2 0.432 4.394 3.960 0.004 0.000 0.250 101 G HA3 0.432 4.394 3.960 0.004 0.000 0.250 101 G C -1.470 173.604 174.900 0.290 0.000 1.304 101 G CA -0.171 45.064 45.100 0.225 0.000 0.948 101 G HN 0.618 nan 8.290 nan 0.000 0.474 102 F N -1.722 118.314 119.950 0.144 0.000 2.817 102 F HA 0.887 5.416 4.527 0.004 0.000 0.317 102 F C -1.075 174.812 175.800 0.145 0.000 1.168 102 F CA -1.410 56.618 58.000 0.047 0.000 0.911 102 F CB 1.063 40.051 39.000 -0.019 0.000 1.337 102 F HN 1.470 nan 8.300 nan 0.000 0.464 103 Y N -0.825 119.539 120.300 0.106 0.000 2.689 103 Y HA 0.802 5.355 4.550 0.004 0.000 0.333 103 Y C -2.643 173.289 175.900 0.053 0.000 1.208 103 Y CA -2.161 55.883 58.100 -0.094 0.000 1.055 103 Y CB 1.232 39.394 38.460 -0.497 0.000 1.304 103 Y HN 0.887 nan 8.280 nan 0.000 0.455 104 Y N 1.417 121.853 120.300 0.227 0.000 2.396 104 Y HA 0.461 5.013 4.550 0.004 0.000 0.332 104 Y C -1.440 174.538 175.900 0.130 0.000 1.034 104 Y CA -1.601 56.583 58.100 0.141 0.000 1.057 104 Y CB 1.700 40.218 38.460 0.096 0.000 1.220 104 Y HN 0.753 nan 8.280 nan 0.000 0.440 105 D N 4.073 124.751 120.400 0.463 0.000 2.249 105 D HA 0.503 5.145 4.640 0.004 0.000 0.246 105 D C -0.659 175.693 176.300 0.087 0.000 1.114 105 D CA 0.233 54.356 54.000 0.206 0.000 0.854 105 D CB 1.538 42.448 40.800 0.183 0.000 1.132 105 D HN 0.338 nan 8.370 nan 0.000 0.461 106 V N -0.518 119.355 119.914 -0.067 0.000 2.962 106 V HA 0.590 4.713 4.120 0.004 0.000 0.313 106 V C -0.824 175.134 176.094 -0.227 0.000 1.099 106 V CA -0.997 61.193 62.300 -0.183 0.000 0.971 106 V CB 2.588 34.311 31.823 -0.166 0.000 1.028 106 V HN 0.267 nan 8.190 nan 0.000 0.430 107 D N 2.782 123.029 120.400 -0.255 0.000 2.441 107 D HA 0.642 5.284 4.640 0.004 0.000 0.231 107 D C -1.165 175.083 176.300 -0.086 0.000 1.073 107 D CA -0.046 53.853 54.000 -0.168 0.000 0.850 107 D CB 1.435 42.161 40.800 -0.124 0.000 1.062 107 D HN 0.777 nan 8.370 nan 0.000 0.524 108 L N 2.985 124.146 121.223 -0.104 0.000 2.466 108 L HA 0.429 4.771 4.340 0.004 0.000 0.258 108 L C 0.169 176.972 176.870 -0.110 0.000 0.973 108 L CA -0.415 54.360 54.840 -0.107 0.000 0.826 108 L CB 2.203 44.129 42.059 -0.222 0.000 1.372 108 L HN 0.055 nan 8.230 nan 0.000 0.409 109 D N 1.161 121.519 120.400 -0.070 0.000 2.347 109 D HA -0.022 4.621 4.640 0.004 0.000 0.215 109 D C 0.328 176.571 176.300 -0.096 0.000 0.976 109 D CA 0.555 54.524 54.000 -0.051 0.000 0.884 109 D CB 0.036 40.839 40.800 0.006 0.000 0.915 109 D HN 0.273 nan 8.370 nan 0.000 0.526 110 R N 0.973 121.355 120.500 -0.198 0.000 2.202 110 R HA 0.157 4.500 4.340 0.004 0.000 0.334 110 R C -0.761 175.381 176.300 -0.262 0.000 1.036 110 R CA -0.123 55.829 56.100 -0.246 0.000 0.878 110 R CB 0.316 30.341 30.300 -0.459 0.000 1.067 110 R HN -0.346 nan 8.270 nan 0.000 0.457 111 T N 6.817 121.274 114.554 -0.162 0.000 2.743 111 T HA 0.191 4.544 4.350 0.004 0.000 0.290 111 T C 0.200 174.808 174.700 -0.154 0.000 0.908 111 T CA -0.288 61.729 62.100 -0.140 0.000 1.092 111 T CB -0.094 68.724 68.868 -0.083 0.000 0.882 111 T HN 0.422 nan 8.240 nan 0.000 0.531 112 L N 4.779 125.883 121.223 -0.198 0.000 2.559 112 L HA 0.127 4.469 4.340 0.004 0.000 0.274 112 L C 1.559 178.382 176.870 -0.078 0.000 1.205 112 L CA -0.227 54.505 54.840 -0.179 0.000 0.907 112 L CB -0.312 41.633 42.059 -0.190 0.000 1.153 112 L HN 0.669 nan 8.230 nan 0.000 0.490 113 T N -0.860 113.672 114.554 -0.037 0.000 2.897 113 T HA 0.160 4.513 4.350 0.004 0.000 0.278 113 T C 0.623 175.337 174.700 0.023 0.000 0.981 113 T CA -0.760 61.340 62.100 -0.000 0.000 0.973 113 T CB 1.654 70.534 68.868 0.019 0.000 1.092 113 T HN 0.518 nan 8.240 nan 0.000 0.543 114 Q N 0.174 119.992 119.800 0.028 0.000 2.124 114 Q HA -0.121 4.221 4.340 0.004 0.000 0.202 114 Q C 2.009 178.046 176.000 0.061 0.000 0.977 114 Q CA 1.917 57.745 55.803 0.042 0.000 0.850 114 Q CB -0.501 28.257 28.738 0.035 0.000 0.901 114 Q HN 0.854 nan 8.270 nan 0.000 0.429 115 E N -0.295 119.942 120.200 0.062 0.000 2.106 115 E HA -0.168 4.185 4.350 0.004 0.000 0.192 115 E C 1.437 178.108 176.600 0.118 0.000 0.984 115 E CA 1.071 57.517 56.400 0.078 0.000 0.806 115 E CB 0.016 29.756 29.700 0.068 0.000 0.750 115 E HN 0.487 nan 8.360 nan 0.000 0.458 116 D N 0.226 120.710 120.400 0.139 0.000 2.117 116 D HA -0.123 4.519 4.640 0.004 0.000 0.198 116 D C 2.101 178.537 176.300 0.228 0.000 0.982 116 D CA 0.771 54.919 54.000 0.247 0.000 0.828 116 D CB -0.212 40.682 40.800 0.155 0.000 0.967 116 D HN 0.026 nan 8.370 nan 0.000 0.464 117 V N 1.320 121.312 119.914 0.131 0.000 2.343 117 V HA -0.231 3.891 4.120 0.004 0.000 0.247 117 V C 2.247 178.428 176.094 0.144 0.000 1.051 117 V CA 1.680 64.055 62.300 0.125 0.000 1.036 117 V CB -0.486 31.391 31.823 0.090 0.000 0.654 117 V HN 0.193 nan 8.190 nan 0.000 0.451 118 E N 0.176 120.452 120.200 0.126 0.000 2.150 118 E HA -0.140 4.213 4.350 0.004 0.000 0.193 118 E C 2.294 178.969 176.600 0.125 0.000 0.985 118 E CA 1.184 57.657 56.400 0.122 0.000 0.814 118 E CB -0.310 29.446 29.700 0.094 0.000 0.752 118 E HN 0.616 nan 8.360 nan 0.000 0.466 119 A N 1.039 123.935 122.820 0.126 0.000 1.930 119 A HA -0.129 4.193 4.320 0.004 0.000 0.217 119 A C 2.125 179.767 177.584 0.096 0.000 1.175 119 A CA 0.797 52.890 52.037 0.093 0.000 0.627 119 A CB -0.398 18.651 19.000 0.082 0.000 0.815 119 A HN 0.226 nan 8.150 nan 0.000 0.443 120 L N 0.169 121.490 121.223 0.163 0.000 2.017 120 L HA -0.127 4.216 4.340 0.004 0.000 0.208 120 L C 2.208 179.154 176.870 0.126 0.000 1.073 120 L CA 2.672 57.606 54.840 0.157 0.000 0.745 120 L CB -0.658 41.533 42.059 0.220 0.000 0.894 120 L HN 0.585 nan 8.230 nan 0.000 0.432 121 E N -0.514 119.786 120.200 0.166 0.000 2.110 121 E HA -0.296 4.056 4.350 0.004 0.000 0.193 121 E C 2.250 178.992 176.600 0.236 0.000 0.988 121 E CA 1.270 57.798 56.400 0.213 0.000 0.804 121 E CB -0.099 29.758 29.700 0.261 0.000 0.745 121 E HN 0.530 nan 8.360 nan 0.000 0.458 122 K N 0.477 121.000 120.400 0.206 0.000 2.026 122 K HA -0.234 4.088 4.320 0.004 0.000 0.208 122 K C 2.331 179.014 176.600 0.138 0.000 1.048 122 K CA 1.523 57.928 56.287 0.196 0.000 0.929 122 K CB -0.090 32.472 32.500 0.103 0.000 0.713 122 K HN -0.099 nan 8.250 nan 0.000 0.439 123 R N 0.858 121.396 120.500 0.064 0.000 2.092 123 R HA 0.001 4.343 4.340 0.004 0.000 0.231 123 R C 2.075 178.375 176.300 0.000 0.000 1.119 123 R CA 1.672 57.770 56.100 -0.003 0.000 0.970 123 R CB -0.375 29.884 30.300 -0.067 0.000 0.864 123 R HN 0.291 nan 8.270 nan 0.000 0.440 124 M N -1.078 118.536 119.600 0.023 0.000 2.108 124 M HA -0.174 4.308 4.480 0.004 0.000 0.261 124 M C 1.982 178.373 176.300 0.151 0.000 1.066 124 M CA 2.082 57.380 55.300 -0.002 0.000 1.107 124 M CB -0.432 32.123 32.600 -0.075 0.000 1.356 124 M HN 0.331 nan 8.290 nan 0.000 0.406 125 H N -0.304 118.951 119.070 0.309 0.000 2.353 125 H HA -0.110 4.448 4.556 0.004 0.000 0.300 125 H C 1.990 177.333 175.328 0.025 0.000 1.090 125 H CA 1.563 57.708 56.048 0.162 0.000 1.327 125 H CB 0.030 29.779 29.762 -0.021 0.000 1.383 125 H HN 0.440 nan 8.280 nan 0.000 0.508 126 E N 0.482 120.762 120.200 0.133 0.000 2.077 126 E HA -0.162 4.191 4.350 0.004 0.000 0.193 126 E C 2.080 178.711 176.600 0.051 0.000 0.989 126 E CA 1.048 57.479 56.400 0.052 0.000 0.800 126 E CB -0.031 29.682 29.700 0.022 0.000 0.746 126 E HN 0.436 nan 8.360 nan 0.000 0.452 127 L N 0.502 121.756 121.223 0.052 0.000 2.027 127 L HA -0.125 4.218 4.340 0.004 0.000 0.206 127 L C 2.627 179.647 176.870 0.249 0.000 1.074 127 L CA 0.931 55.841 54.840 0.116 0.000 0.745 127 L CB -0.487 41.554 42.059 -0.029 0.000 0.898 127 L HN 0.139 nan 8.230 nan 0.000 0.433 128 A N -0.059 122.859 122.820 0.163 0.000 1.933 128 A HA -0.212 4.110 4.320 0.004 0.000 0.218 128 A C 2.055 179.665 177.584 0.043 0.000 1.175 128 A CA 1.522 53.629 52.037 0.117 0.000 0.628 128 A CB -0.441 18.671 19.000 0.186 0.000 0.814 128 A HN 0.445 nan 8.150 nan 0.000 0.444 129 E N -0.373 119.767 120.200 -0.099 0.000 2.516 129 E HA -0.075 4.278 4.350 0.004 0.000 0.199 129 E C 1.387 178.002 176.600 0.025 0.000 1.069 129 E CA 0.477 56.756 56.400 -0.201 0.000 0.876 129 E CB -0.017 29.533 29.700 -0.251 0.000 0.843 129 E HN 0.582 nan 8.360 nan 0.000 0.530 130 K N 0.333 120.798 120.400 0.109 0.000 2.432 130 K HA 0.030 4.353 4.320 0.004 0.000 0.196 130 K C -0.042 176.651 176.600 0.155 0.000 1.038 130 K CA 0.154 56.532 56.287 0.153 0.000 0.986 130 K CB -0.048 32.596 32.500 0.239 0.000 0.782 130 K HN 0.141 nan 8.250 nan 0.000 0.485 131 N N 0.996 119.767 118.700 0.118 0.000 2.725 131 N HA -0.211 4.532 4.740 0.004 0.000 0.251 131 N C -0.850 174.680 175.510 0.034 0.000 1.031 131 N CA 0.196 53.268 53.050 0.036 0.000 0.720 131 N CB -1.254 37.257 38.487 0.040 0.000 0.930 131 N HN 0.332 nan 8.380 nan 0.000 0.543 132 Y N -0.862 119.498 120.300 0.100 0.000 2.301 132 Y HA 0.480 5.033 4.550 0.004 0.000 0.328 132 Y C 0.477 176.414 175.900 0.063 0.000 1.242 132 Y CA -1.197 56.950 58.100 0.079 0.000 1.323 132 Y CB 0.660 39.180 38.460 0.100 0.000 1.266 132 Y HN -0.061 nan 8.280 nan 0.000 0.527 133 D N 1.619 122.155 120.400 0.227 0.000 2.341 133 D HA 0.224 4.867 4.640 0.004 0.000 0.245 133 D C -0.683 175.734 176.300 0.196 0.000 1.106 133 D CA -0.164 53.919 54.000 0.138 0.000 0.905 133 D CB 1.975 42.836 40.800 0.102 0.000 1.202 133 D HN 0.445 nan 8.370 nan 0.000 0.426 134 V N 3.458 123.425 119.914 0.087 0.000 2.383 134 V HA 0.249 4.371 4.120 0.004 0.000 0.275 134 V C 0.532 176.678 176.094 0.087 0.000 1.036 134 V CA -0.534 61.779 62.300 0.022 0.000 0.889 134 V CB 0.884 32.688 31.823 -0.033 0.000 0.985 134 V HN 0.318 nan 8.190 nan 0.000 0.459 135 I N 5.546 126.182 120.570 0.109 0.000 2.321 135 I HA 0.422 4.594 4.170 0.004 0.000 0.291 135 I C 0.158 176.359 176.117 0.140 0.000 0.998 135 I CA -0.349 61.008 61.300 0.096 0.000 1.227 135 I CB 1.196 39.214 38.000 0.029 0.000 1.368 135 I HN 0.531 nan 8.210 nan 0.000 0.466 136 K N 7.294 127.706 120.400 0.019 0.000 2.159 136 K HA 0.477 4.799 4.320 0.004 0.000 0.266 136 K C -0.917 175.632 176.600 -0.084 0.000 0.975 136 K CA -0.724 55.468 56.287 -0.159 0.000 0.865 136 K CB 1.450 33.788 32.500 -0.270 0.000 1.087 136 K HN 0.513 nan 8.250 nan 0.000 0.446 137 K N 3.886 124.240 120.400 -0.076 0.000 2.541 137 K HA 0.234 4.557 4.320 0.004 0.000 0.250 137 K C -1.304 175.267 176.600 -0.048 0.000 0.950 137 K CA -0.669 55.609 56.287 -0.015 0.000 0.805 137 K CB 1.299 33.855 32.500 0.093 0.000 1.166 137 K HN 0.474 nan 8.250 nan 0.000 0.430 138 K N 3.133 123.510 120.400 -0.039 0.000 2.258 138 K HA 0.257 4.579 4.320 0.004 0.000 0.284 138 K C -0.148 176.460 176.600 0.013 0.000 1.051 138 K CA -0.594 55.684 56.287 -0.015 0.000 0.923 138 K CB 1.249 33.748 32.500 -0.001 0.000 1.046 138 K HN 0.444 nan 8.250 nan 0.000 0.474 139 V N -0.850 119.082 119.914 0.030 0.000 3.158 139 V HA 0.542 4.665 4.120 0.004 0.000 0.311 139 V C -0.028 176.116 176.094 0.084 0.000 1.181 139 V CA -1.140 61.188 62.300 0.046 0.000 1.054 139 V CB 1.651 33.493 31.823 0.032 0.000 1.085 139 V HN 0.797 nan 8.190 nan 0.000 0.446 140 S N 0.057 115.825 115.700 0.114 0.000 2.614 140 S HA 0.170 4.642 4.470 0.004 0.000 0.265 140 S C 0.451 175.189 174.600 0.230 0.000 1.303 140 S CA 0.400 58.722 58.200 0.203 0.000 1.000 140 S CB 0.531 63.880 63.200 0.249 0.000 0.935 140 S HN 1.256 nan 8.310 nan 0.000 0.551 141 W N 1.671 123.013 121.300 0.070 0.000 2.338 141 W HA -0.193 4.469 4.660 0.004 0.000 0.304 141 W C 1.821 178.250 176.519 -0.149 0.000 1.212 141 W CA 2.116 59.407 57.345 -0.089 0.000 1.264 141 W CB -0.588 28.724 29.460 -0.246 0.000 1.142 141 W HN 0.970 nan 8.180 nan 0.000 0.512 142 H N -0.686 118.567 119.070 0.304 0.000 2.389 142 H HA -0.108 4.450 4.556 0.004 0.000 0.299 142 H C 1.965 177.264 175.328 -0.048 0.000 1.081 142 H CA 1.929 58.059 56.048 0.137 0.000 1.345 142 H CB -0.653 29.256 29.762 0.246 0.000 1.393 142 H HN 0.348 nan 8.280 nan 0.000 0.520 143 E N 0.554 120.816 120.200 0.103 0.000 2.107 143 E HA -0.110 4.242 4.350 0.004 0.000 0.191 143 E C 2.284 178.834 176.600 -0.084 0.000 0.982 143 E CA 0.679 57.085 56.400 0.011 0.000 0.809 143 E CB -0.020 29.697 29.700 0.028 0.000 0.756 143 E HN 0.468 nan 8.360 nan 0.000 0.459 144 A N 1.530 124.283 122.820 -0.111 0.000 1.877 144 A HA -0.192 4.130 4.320 0.004 0.000 0.216 144 A C 2.206 179.697 177.584 -0.155 0.000 1.186 144 A CA 1.525 53.485 52.037 -0.128 0.000 0.620 144 A CB -0.555 18.390 19.000 -0.091 0.000 0.822 144 A HN 0.189 nan 8.150 nan 0.000 0.443 145 R N -0.317 119.971 120.500 -0.353 0.000 2.083 145 R HA -0.210 4.133 4.340 0.004 0.000 0.237 145 R C 2.263 178.454 176.300 -0.180 0.000 1.137 145 R CA 1.933 57.815 56.100 -0.363 0.000 0.951 145 R CB -0.295 29.570 30.300 -0.726 0.000 0.851 145 R HN 0.754 nan 8.270 nan 0.000 0.434 146 E N -0.739 119.368 120.200 -0.155 0.000 2.077 146 E HA -0.166 4.187 4.350 0.004 0.000 0.193 146 E C 1.485 178.001 176.600 -0.141 0.000 0.989 146 E CA 1.867 58.206 56.400 -0.102 0.000 0.800 146 E CB 0.012 29.676 29.700 -0.060 0.000 0.746 146 E HN 0.295 nan 8.360 nan 0.000 0.452 147 T N 0.133 114.553 114.554 -0.224 0.000 2.684 147 T HA -0.157 4.195 4.350 0.004 0.000 0.267 147 T C 1.307 175.717 174.700 -0.483 0.000 1.036 147 T CA 1.558 63.429 62.100 -0.382 0.000 1.148 147 T CB -0.343 68.185 68.868 -0.567 0.000 0.863 147 T HN 0.186 nan 8.240 nan 0.000 0.436 148 F N 1.170 121.026 119.950 -0.157 0.000 2.367 148 F HA 0.293 4.822 4.527 0.004 0.000 0.298 148 F C 2.508 178.236 175.800 -0.120 0.000 1.094 148 F CA 0.158 58.067 58.000 -0.151 0.000 1.409 148 F CB -0.795 38.105 39.000 -0.167 0.000 1.064 148 F HN 0.110 nan 8.300 nan 0.000 0.528 149 A N 0.379 123.207 122.820 0.013 0.000 1.933 149 A HA -0.175 4.147 4.320 0.004 0.000 0.218 149 A C 2.035 179.602 177.584 -0.028 0.000 1.175 149 A CA 1.754 53.782 52.037 -0.014 0.000 0.628 149 A CB -0.698 18.281 19.000 -0.035 0.000 0.814 149 A HN 0.301 nan 8.150 nan 0.000 0.444 150 N N -0.242 118.425 118.700 -0.056 0.000 2.453 150 N HA -0.076 4.667 4.740 0.004 0.000 0.183 150 N C 1.413 176.895 175.510 -0.045 0.000 1.041 150 N CA 0.854 53.872 53.050 -0.055 0.000 0.900 150 N CB -0.263 38.181 38.487 -0.072 0.000 0.961 150 N HN 0.536 nan 8.380 nan 0.000 0.443 151 R N -0.447 120.027 120.500 -0.042 0.000 2.334 151 R HA 0.166 4.509 4.340 0.004 0.000 0.216 151 R C 0.798 177.109 176.300 0.019 0.000 0.905 151 R CA 0.328 56.420 56.100 -0.014 0.000 1.064 151 R CB 0.342 30.629 30.300 -0.023 0.000 1.046 151 R HN 0.101 nan 8.270 nan 0.000 0.508 152 G N 1.702 110.508 108.800 0.009 0.000 2.179 152 G HA2 -0.256 3.706 3.960 0.004 0.000 0.257 152 G HA3 -0.256 3.706 3.960 0.004 0.000 0.257 152 G C -0.221 174.689 174.900 0.016 0.000 1.010 152 G CA -0.025 45.076 45.100 0.001 0.000 0.736 152 G HN 0.261 nan 8.290 nan 0.000 0.513 153 E N 1.049 121.283 120.200 0.056 0.000 1.856 153 E HA 0.259 4.611 4.350 0.004 0.000 0.263 153 E C 1.727 178.315 176.600 -0.020 0.000 1.137 153 E CA 0.490 56.925 56.400 0.058 0.000 1.007 153 E CB 0.351 30.142 29.700 0.151 0.000 1.117 153 E HN 0.590 nan 8.360 nan 0.000 0.438 154 S N 0.983 116.626 115.700 -0.095 0.000 2.419 154 S HA -0.200 4.272 4.470 0.004 0.000 0.233 154 S C 1.623 176.024 174.600 -0.333 0.000 1.016 154 S CA 0.802 58.867 58.200 -0.226 0.000 0.974 154 S CB -0.344 62.661 63.200 -0.326 0.000 0.786 154 S HN 0.460 nan 8.310 nan 0.000 0.492 155 Y N 1.999 122.141 120.300 -0.263 0.000 2.263 155 Y HA 0.156 4.708 4.550 0.003 0.000 0.292 155 Y C 2.629 178.395 175.900 -0.223 0.000 1.130 155 Y CA 0.870 58.732 58.100 -0.397 0.000 1.179 155 Y CB -0.148 37.903 38.460 -0.681 0.000 0.998 155 Y HN 0.100 nan 8.280 nan 0.000 0.532 156 K N -0.123 120.193 120.400 -0.140 0.000 2.097 156 K HA -0.081 4.241 4.320 0.004 0.000 0.205 156 K C 2.101 178.561 176.600 -0.233 0.000 1.050 156 K CA 0.963 57.044 56.287 -0.344 0.000 0.938 156 K CB -0.830 31.100 32.500 -0.949 0.000 0.718 156 K HN 0.209 nan 8.250 nan 0.000 0.442 157 V N 1.158 120.987 119.914 -0.142 0.000 2.427 157 V HA -0.190 3.933 4.120 0.004 0.000 0.248 157 V C 2.559 178.629 176.094 -0.041 0.000 1.051 157 V CA 1.891 64.131 62.300 -0.099 0.000 1.048 157 V CB -0.421 31.360 31.823 -0.071 0.000 0.666 157 V HN 0.340 nan 8.190 nan 0.000 0.456 158 S N -0.433 115.272 115.700 0.009 0.000 2.383 158 S HA -0.117 4.355 4.470 0.004 0.000 0.227 158 S C 1.907 176.618 174.600 0.184 0.000 1.026 158 S CA 1.434 59.711 58.200 0.128 0.000 0.981 158 S CB -0.324 63.016 63.200 0.232 0.000 0.818 158 S HN 0.530 nan 8.310 nan 0.000 0.472 159 I N 1.020 121.695 120.570 0.175 0.000 2.226 159 I HA -0.180 3.992 4.170 0.004 0.000 0.245 159 I C 2.179 178.368 176.117 0.121 0.000 1.100 159 I CA 1.043 62.441 61.300 0.164 0.000 1.374 159 I CB -0.296 37.779 38.000 0.124 0.000 1.057 159 I HN 0.303 nan 8.210 nan 0.000 0.413 160 L N 0.103 121.347 121.223 0.034 0.000 2.027 160 L HA -0.218 4.124 4.340 0.004 0.000 0.206 160 L C 2.153 179.234 176.870 0.351 0.000 1.074 160 L CA 1.290 56.148 54.840 0.030 0.000 0.745 160 L CB -0.571 41.219 42.059 -0.448 0.000 0.898 160 L HN 0.211 nan 8.230 nan 0.000 0.433 161 D N -0.127 120.427 120.400 0.256 0.000 2.144 161 D HA -0.162 4.480 4.640 0.004 0.000 0.199 161 D C 1.930 178.409 176.300 0.298 0.000 0.984 161 D CA 1.284 55.502 54.000 0.364 0.000 0.834 161 D CB 0.115 41.051 40.800 0.226 0.000 0.955 161 D HN 0.476 nan 8.370 nan 0.000 0.465 162 E N -0.878 119.454 120.200 0.219 0.000 2.434 162 E HA 0.131 4.483 4.350 0.004 0.000 0.207 162 E C 0.829 177.511 176.600 0.137 0.000 0.929 162 E CA 0.078 56.573 56.400 0.158 0.000 1.001 162 E CB 0.224 29.993 29.700 0.115 0.000 1.016 162 E HN 0.232 nan 8.360 nan 0.000 0.502 163 N N 0.198 118.993 118.700 0.158 0.000 2.181 163 N HA 0.224 4.966 4.740 0.004 0.000 0.207 163 N C -0.313 175.287 175.510 0.150 0.000 1.182 163 N CA 0.048 53.174 53.050 0.126 0.000 0.893 163 N CB 1.310 39.858 38.487 0.101 0.000 1.032 163 N HN -0.054 nan 8.380 nan 0.000 0.513 164 I N 1.086 121.792 120.570 0.228 0.000 2.436 164 I HA 0.431 4.603 4.170 0.004 0.000 0.289 164 I C -0.198 176.075 176.117 0.260 0.000 1.010 164 I CA -1.168 60.284 61.300 0.254 0.000 1.098 164 I CB 1.703 39.888 38.000 0.308 0.000 1.266 164 I HN -0.055 nan 8.210 nan 0.000 0.434 165 A N 4.031 126.946 122.820 0.158 0.000 2.531 165 A HA 0.037 4.359 4.320 0.004 0.000 0.236 165 A C 0.659 178.249 177.584 0.010 0.000 1.062 165 A CA 0.215 52.304 52.037 0.087 0.000 0.760 165 A CB -0.125 18.908 19.000 0.055 0.000 0.995 165 A HN 0.800 nan 8.150 nan 0.000 0.501 166 H N 0.753 119.551 119.070 -0.455 0.000 2.545 166 H HA -0.065 4.494 4.556 0.004 0.000 0.282 166 H C 1.176 176.395 175.328 -0.182 0.000 1.020 166 H CA 1.686 57.297 56.048 -0.729 0.000 1.243 166 H CB 0.176 29.472 29.762 -0.776 0.000 1.377 166 H HN 0.813 nan 8.280 nan 0.000 0.581 167 D N -0.815 119.615 120.400 0.050 0.000 2.369 167 D HA -0.020 4.622 4.640 0.004 0.000 0.211 167 D C -0.146 176.222 176.300 0.113 0.000 1.077 167 D CA -0.166 53.888 54.000 0.090 0.000 0.842 167 D CB 0.005 40.837 40.800 0.053 0.000 0.947 167 D HN 0.101 nan 8.370 nan 0.000 0.509 168 D N 0.859 121.341 120.400 0.137 0.000 2.339 168 D HA 0.168 4.811 4.640 0.004 0.000 0.245 168 D C 0.021 176.427 176.300 0.178 0.000 1.115 168 D CA 0.132 54.222 54.000 0.150 0.000 0.917 168 D CB 0.857 41.760 40.800 0.172 0.000 1.192 168 D HN -0.216 nan 8.370 nan 0.000 0.428 169 K N 2.793 123.277 120.400 0.139 0.000 2.478 169 K HA 0.349 4.671 4.320 0.004 0.000 0.236 169 K C -2.535 174.132 176.600 0.111 0.000 1.021 169 K CA -1.905 54.458 56.287 0.126 0.000 1.010 169 K CB 1.023 33.579 32.500 0.094 0.000 1.331 169 K HN 0.220 nan 8.250 nan 0.000 0.470 170 P HA 0.022 nan 4.420 nan 0.000 0.269 170 P C 0.246 177.592 177.300 0.076 0.000 1.209 170 P CA -0.124 63.038 63.100 0.104 0.000 0.776 170 P CB 0.713 32.465 31.700 0.087 0.000 0.876 171 G N 2.598 111.460 108.800 0.103 0.000 2.322 171 G HA2 0.530 4.492 3.960 0.004 0.000 0.309 171 G HA3 0.530 4.492 3.960 0.004 0.000 0.309 171 G C -0.877 174.004 174.900 -0.032 0.000 1.121 171 G CA -0.521 44.581 45.100 0.004 0.000 0.886 171 G HN 0.367 nan 8.290 nan 0.000 0.447 172 L N 1.719 122.823 121.223 -0.197 0.000 2.309 172 L HA 0.442 4.784 4.340 0.004 0.000 0.282 172 L C -0.945 175.656 176.870 -0.448 0.000 1.036 172 L CA -0.925 53.769 54.840 -0.243 0.000 0.806 172 L CB 1.579 43.461 42.059 -0.295 0.000 1.220 172 L HN 0.458 nan 8.230 nan 0.000 0.429 173 Y N 2.094 122.240 120.300 -0.256 0.000 2.326 173 Y HA 0.427 4.979 4.550 0.004 0.000 0.331 173 Y C -0.508 175.266 175.900 -0.210 0.000 0.962 173 Y CA -0.541 57.508 58.100 -0.084 0.000 1.167 173 Y CB 1.333 39.831 38.460 0.064 0.000 1.148 173 Y HN 0.259 nan 8.280 nan 0.000 0.463 174 F N 3.041 123.027 119.950 0.059 0.000 2.415 174 F HA 0.371 4.900 4.527 0.004 0.000 0.348 174 F C 0.348 176.139 175.800 -0.014 0.000 1.119 174 F CA -0.645 57.360 58.000 0.008 0.000 1.069 174 F CB 0.822 39.776 39.000 -0.076 0.000 1.124 174 F HN 0.436 nan 8.300 nan 0.000 0.472 175 H N 4.655 123.765 119.070 0.066 0.000 2.632 175 H HA 0.237 4.795 4.556 0.004 0.000 0.258 175 H C 0.178 175.168 175.328 -0.563 0.000 1.278 175 H CA -0.311 55.661 56.048 -0.127 0.000 1.352 175 H CB 0.586 30.315 29.762 -0.055 0.000 1.418 175 H HN 0.829 nan 8.280 nan 0.000 0.513 176 E N 0.919 120.918 120.200 -0.334 0.000 3.213 176 E HA -0.295 4.058 4.350 0.004 0.000 0.374 176 E C 1.356 177.896 176.600 -0.099 0.000 1.500 176 E CA 1.511 57.761 56.400 -0.250 0.000 1.497 176 E CB -0.678 28.831 29.700 -0.318 0.000 1.692 176 E HN 0.694 nan 8.360 nan 0.000 0.494 177 E N 1.758 121.916 120.200 -0.070 0.000 2.481 177 E HA -0.079 4.274 4.350 0.004 0.000 0.195 177 E C 0.509 177.127 176.600 0.030 0.000 1.047 177 E CA 0.491 56.898 56.400 0.012 0.000 0.867 177 E CB -0.050 29.675 29.700 0.043 0.000 0.858 177 E HN 0.413 nan 8.360 nan 0.000 0.513 178 Y N 1.132 121.313 120.300 -0.199 0.000 2.307 178 Y HA 0.379 4.931 4.550 0.004 0.000 0.324 178 Y C -0.520 175.282 175.900 -0.164 0.000 1.238 178 Y CA -0.687 57.305 58.100 -0.180 0.000 1.280 178 Y CB 1.157 39.442 38.460 -0.293 0.000 1.248 178 Y HN -0.218 nan 8.280 nan 0.000 0.508 179 V N 5.648 124.954 119.914 -1.014 0.000 2.733 179 V HA 0.355 4.477 4.120 0.004 0.000 0.306 179 V C -0.914 174.595 176.094 -0.974 0.000 1.084 179 V CA -0.989 60.749 62.300 -0.937 0.000 0.905 179 V CB 1.708 32.959 31.823 -0.953 0.000 1.010 179 V HN 0.818 nan 8.190 nan 0.000 0.424 180 D N 2.499 122.518 120.400 -0.635 0.000 2.585 180 D HA 0.675 5.317 4.640 0.004 0.000 0.254 180 D C -1.144 175.121 176.300 -0.059 0.000 1.067 180 D CA -0.610 53.151 54.000 -0.397 0.000 1.090 180 D CB 2.561 42.845 40.800 -0.860 0.000 1.408 180 D HN 0.585 nan 8.370 nan 0.000 0.554 181 M N 1.337 120.944 119.600 0.011 0.000 2.393 181 M HA 0.523 5.005 4.480 0.004 0.000 0.299 181 M C -1.823 174.577 176.300 0.167 0.000 1.103 181 M CA -0.268 55.123 55.300 0.153 0.000 0.910 181 M CB 1.560 34.224 32.600 0.106 0.000 1.659 181 M HN 0.531 nan 8.290 nan 0.000 0.445 182 C N 2.716 122.199 119.300 0.304 0.000 3.231 182 C HA 0.440 4.903 4.460 0.004 0.000 0.343 182 C C 0.617 175.796 174.990 0.315 0.000 1.349 182 C CA -0.594 58.573 59.018 0.248 0.000 1.209 182 C CB 2.156 29.982 27.740 0.145 0.000 1.475 182 C HN 1.114 nan 8.230 nan 0.000 0.460 183 R N 1.581 122.203 120.500 0.204 0.000 2.210 183 R HA 0.325 4.667 4.340 0.004 0.000 0.203 183 R C 1.068 177.475 176.300 0.178 0.000 1.010 183 R CA 1.916 58.126 56.100 0.183 0.000 1.008 183 R CB -0.484 29.888 30.300 0.121 0.000 0.923 183 R HN 1.885 nan 8.270 nan 0.000 0.469 184 G N 1.061 109.903 108.800 0.071 0.000 2.601 184 G HA2 -0.304 3.658 3.960 0.004 0.000 0.252 184 G HA3 -0.304 3.658 3.960 0.004 0.000 0.252 184 G C -2.446 172.390 174.900 -0.107 0.000 1.294 184 G CA -0.231 44.783 45.100 -0.143 0.000 0.912 184 G HN 0.325 nan 8.290 nan 0.000 0.574 185 P HA 0.396 nan 4.420 nan 0.000 0.274 185 P C -0.153 176.830 177.300 -0.528 0.000 1.256 185 P CA -0.151 62.858 63.100 -0.152 0.000 0.795 185 P CB 0.472 32.123 31.700 -0.081 0.000 1.038 186 H N -1.581 117.391 119.070 -0.164 0.000 2.834 186 H HA 0.317 4.875 4.556 0.004 0.000 0.369 186 H C -0.307 174.955 175.328 -0.111 0.000 1.174 186 H CA -0.865 55.030 56.048 -0.256 0.000 1.165 186 H CB 1.693 31.173 29.762 -0.469 0.000 1.820 186 H HN 0.177 nan 8.280 nan 0.000 0.558 187 V N 0.670 120.581 119.914 -0.005 0.000 3.096 187 V HA 0.095 4.217 4.120 0.004 0.000 0.306 187 V C -1.744 174.377 176.094 0.046 0.000 1.088 187 V CA -0.932 61.337 62.300 -0.053 0.000 1.129 187 V CB 0.763 32.582 31.823 -0.006 0.000 1.014 187 V HN 0.691 nan 8.190 nan 0.000 0.486 188 P HA 0.066 nan 4.420 nan 0.000 0.230 188 P C 0.156 177.528 177.300 0.119 0.000 1.168 188 P CA 0.733 63.891 63.100 0.098 0.000 0.793 188 P CB 0.299 32.056 31.700 0.095 0.000 0.851 189 N N -0.570 118.231 118.700 0.169 0.000 2.504 189 N HA 0.144 4.886 4.740 0.004 0.000 0.268 189 N C 0.487 176.013 175.510 0.027 0.000 1.184 189 N CA -0.387 52.701 53.050 0.063 0.000 0.875 189 N CB 1.228 39.754 38.487 0.065 0.000 1.630 189 N HN -0.383 nan 8.380 nan 0.000 0.486 190 M N 2.050 121.524 119.600 -0.211 0.000 2.686 190 M HA -0.009 4.473 4.480 0.004 0.000 0.246 190 M C 1.759 178.001 176.300 -0.097 0.000 1.096 190 M CA 0.636 55.819 55.300 -0.194 0.000 1.076 190 M CB -1.182 31.117 32.600 -0.501 0.000 1.504 190 M HN 0.585 nan 8.290 nan 0.000 0.524 191 R N -0.961 119.412 120.500 -0.212 0.000 2.241 191 R HA -0.092 4.250 4.340 0.004 0.000 0.224 191 R C 1.200 177.091 176.300 -0.681 0.000 1.101 191 R CA 1.248 57.029 56.100 -0.532 0.000 0.995 191 R CB -0.819 29.179 30.300 -0.503 0.000 0.870 191 R HN 0.179 nan 8.270 nan 0.000 0.463 192 F N 0.375 120.177 119.950 -0.246 0.000 2.780 192 F HA 0.143 4.672 4.527 0.004 0.000 0.299 192 F C 0.784 176.502 175.800 -0.137 0.000 1.146 192 F CA -0.097 57.799 58.000 -0.174 0.000 1.428 192 F CB 0.522 39.465 39.000 -0.095 0.000 1.115 192 F HN 0.040 nan 8.300 nan 0.000 0.583 193 C N -0.576 118.751 119.300 0.046 0.000 2.534 193 C HA 0.221 4.683 4.460 0.004 0.000 0.285 193 C C 1.554 176.709 174.990 0.275 0.000 1.505 193 C CA -0.371 58.711 59.018 0.107 0.000 1.715 193 C CB -2.073 25.696 27.740 0.049 0.000 2.935 193 C HN 0.500 nan 8.230 nan 0.000 0.540 194 H N -1.125 117.847 119.070 -0.162 0.000 2.562 194 H HA 0.050 4.608 4.556 0.004 0.000 0.267 194 H C 0.027 175.048 175.328 -0.513 0.000 0.959 194 H CA 0.416 56.294 56.048 -0.283 0.000 1.204 194 H CB 0.374 29.844 29.762 -0.487 0.000 1.430 194 H HN 0.617 nan 8.280 nan 0.000 0.545 195 H N 0.680 119.651 119.070 -0.164 0.000 2.690 195 H HA 0.251 4.809 4.556 0.004 0.000 0.280 195 H C -0.955 173.757 175.328 -1.026 0.000 1.138 195 H CA -0.684 54.880 56.048 -0.805 0.000 1.241 195 H CB -0.029 29.031 29.762 -1.170 0.000 1.394 195 H HN 0.174 nan 8.280 nan 0.000 0.489 196 F N -0.032 119.584 119.950 -0.556 0.000 2.779 196 F HA 0.620 5.149 4.527 0.003 0.000 0.316 196 F C -1.881 174.028 175.800 0.183 0.000 1.164 196 F CA -1.474 56.415 58.000 -0.186 0.000 0.924 196 F CB 1.642 40.652 39.000 0.017 0.000 1.348 196 F HN 0.269 nan 8.300 nan 0.000 0.467 197 K N 1.275 122.024 120.400 0.583 0.000 2.568 197 K HA 0.688 5.010 4.320 0.004 0.000 0.273 197 K C -2.294 174.553 176.600 0.411 0.000 0.951 197 K CA -0.974 55.589 56.287 0.459 0.000 0.854 197 K CB 2.447 35.188 32.500 0.403 0.000 1.424 197 K HN 0.850 nan 8.250 nan 0.000 0.427 198 L N 2.919 124.333 121.223 0.319 0.000 2.360 198 L HA 0.440 4.783 4.340 0.004 0.000 0.271 198 L C 0.660 177.622 176.870 0.153 0.000 1.057 198 L CA -0.800 54.167 54.840 0.212 0.000 0.803 198 L CB 1.320 43.501 42.059 0.204 0.000 1.207 198 L HN 0.726 nan 8.230 nan 0.000 0.445 199 M N 0.866 120.531 119.600 0.109 0.000 2.371 199 M HA 0.324 4.806 4.480 0.004 0.000 0.183 199 M C -0.110 176.237 176.300 0.078 0.000 1.550 199 M CA -0.246 55.103 55.300 0.082 0.000 1.726 199 M CB 0.373 33.000 32.600 0.045 0.000 0.963 199 M HN 0.374 nan 8.290 nan 0.000 0.795 200 K N 0.640 121.086 120.400 0.076 0.000 2.245 200 K HA 0.508 4.831 4.320 0.004 0.000 0.234 200 K C -0.590 176.112 176.600 0.170 0.000 1.021 200 K CA -0.632 55.701 56.287 0.076 0.000 0.898 200 K CB 1.642 34.143 32.500 0.002 0.000 1.163 200 K HN 0.502 nan 8.250 nan 0.000 0.459 201 T N -2.268 112.355 114.554 0.116 0.000 2.924 201 T HA 0.841 5.193 4.350 0.004 0.000 0.291 201 T C -0.669 174.088 174.700 0.095 0.000 1.045 201 T CA -0.855 61.311 62.100 0.109 0.000 1.015 201 T CB 1.863 70.746 68.868 0.026 0.000 1.103 201 T HN 0.680 nan 8.240 nan 0.000 0.496 202 A N 0.426 123.290 122.820 0.073 0.000 2.568 202 A HA 0.971 5.293 4.320 0.004 0.000 0.291 202 A C -0.124 177.438 177.584 -0.036 0.000 1.159 202 A CA -0.630 51.430 52.037 0.037 0.000 0.679 202 A CB 1.031 20.102 19.000 0.118 0.000 1.285 202 A HN 1.424 nan 8.150 nan 0.000 0.428 203 G N -1.178 107.584 108.800 -0.065 0.000 2.417 203 G HA2 0.775 4.737 3.960 0.004 0.000 0.334 203 G HA3 0.775 4.737 3.960 0.004 0.000 0.334 203 G C -0.508 174.315 174.900 -0.128 0.000 1.150 203 G CA 0.016 45.047 45.100 -0.115 0.000 0.923 203 G HN 1.985 nan 8.290 nan 0.000 0.485 204 A N 0.776 123.515 122.820 -0.136 0.000 2.480 204 A HA 0.580 4.902 4.320 0.004 0.000 0.289 204 A C -1.404 176.177 177.584 -0.006 0.000 1.044 204 A CA -0.694 51.296 52.037 -0.078 0.000 0.761 204 A CB 0.742 19.710 19.000 -0.054 0.000 1.289 204 A HN 0.574 nan 8.150 nan 0.000 0.401 205 Y N 1.347 121.686 120.300 0.064 0.000 2.511 205 Y HA 0.138 4.690 4.550 0.004 0.000 0.332 205 Y C 0.916 176.928 175.900 0.186 0.000 1.177 205 Y CA 0.473 58.640 58.100 0.112 0.000 1.422 205 Y CB 0.639 39.143 38.460 0.073 0.000 1.271 205 Y HN 0.719 nan 8.280 nan 0.000 0.550 206 W N 5.988 127.434 121.300 0.243 0.000 2.322 206 W HA 0.070 4.732 4.660 0.004 0.000 0.328 206 W C 0.255 176.869 176.519 0.158 0.000 1.395 206 W CA -0.472 56.982 57.345 0.183 0.000 1.267 206 W CB 0.298 29.919 29.460 0.267 0.000 1.259 206 W HN 0.788 nan 8.180 nan 0.000 0.560 207 R N 3.435 123.660 120.500 -0.459 0.000 3.953 207 R HA -0.213 4.129 4.340 0.004 0.000 0.340 207 R C 1.075 177.257 176.300 -0.197 0.000 1.195 207 R CA 0.925 56.701 56.100 -0.539 0.000 0.929 207 R CB -2.102 27.715 30.300 -0.805 0.000 1.402 207 R HN 1.040 nan 8.270 nan 0.000 0.540 208 G N 0.505 109.288 108.800 -0.027 0.000 2.187 208 G HA2 -0.341 3.621 3.960 0.004 0.000 0.261 208 G HA3 -0.341 3.621 3.960 0.004 0.000 0.261 208 G C -0.279 174.613 174.900 -0.014 0.000 1.000 208 G CA 0.521 45.644 45.100 0.039 0.000 0.718 208 G HN 0.504 nan 8.290 nan 0.000 0.519 209 D N 0.294 120.651 120.400 -0.072 0.000 2.349 209 D HA 0.475 5.118 4.640 0.004 0.000 0.232 209 D C 1.718 177.760 176.300 -0.430 0.000 1.071 209 D CA 0.217 54.111 54.000 -0.177 0.000 0.832 209 D CB 1.020 41.739 40.800 -0.135 0.000 1.086 209 D HN 0.196 nan 8.370 nan 0.000 0.504 210 S N 3.095 118.392 115.700 -0.671 0.000 2.547 210 S HA -0.106 4.367 4.470 0.004 0.000 0.235 210 S C 1.138 175.353 174.600 -0.642 0.000 0.980 210 S CA 0.338 57.759 58.200 -1.298 0.000 0.941 210 S CB -0.003 62.757 63.200 -0.733 0.000 0.763 210 S HN 0.422 nan 8.310 nan 0.000 0.532 211 N N 2.049 120.558 118.700 -0.317 0.000 2.416 211 N HA 0.119 4.861 4.740 0.004 0.000 0.177 211 N C 0.033 175.520 175.510 -0.038 0.000 1.036 211 N CA 0.330 53.303 53.050 -0.129 0.000 0.901 211 N CB -0.262 38.181 38.487 -0.075 0.000 0.976 211 N HN 0.463 nan 8.380 nan 0.000 0.444 212 N N 1.029 119.716 118.700 -0.022 0.000 2.405 212 N HA 0.066 4.808 4.740 0.004 0.000 0.269 212 N C 0.268 175.963 175.510 0.309 0.000 1.249 212 N CA -0.261 52.900 53.050 0.184 0.000 0.974 212 N CB 0.922 39.593 38.487 0.306 0.000 1.204 212 N HN -0.032 nan 8.380 nan 0.000 0.565 213 K N 0.459 121.082 120.400 0.372 0.000 2.326 213 K HA 0.102 4.424 4.320 0.004 0.000 0.275 213 K C -0.244 176.581 176.600 0.375 0.000 1.018 213 K CA -0.363 56.124 56.287 0.333 0.000 0.962 213 K CB 0.405 33.060 32.500 0.259 0.000 0.953 213 K HN 0.359 nan 8.250 nan 0.000 0.475 214 M N 6.141 125.871 119.600 0.217 0.000 2.143 214 M HA 0.215 4.698 4.480 0.004 0.000 0.348 214 M C -1.425 174.860 176.300 -0.025 0.000 1.375 214 M CA 0.092 55.369 55.300 -0.038 0.000 1.124 214 M CB 0.104 32.566 32.600 -0.231 0.000 1.669 214 M HN 0.477 nan 8.290 nan 0.000 0.469 215 L N 3.733 124.942 121.223 -0.022 0.000 2.416 215 L HA 0.475 4.817 4.340 0.004 0.000 0.263 215 L C 0.130 176.946 176.870 -0.090 0.000 1.065 215 L CA -0.931 53.869 54.840 -0.066 0.000 0.798 215 L CB 0.992 43.004 42.059 -0.078 0.000 1.267 215 L HN 0.557 nan 8.230 nan 0.000 0.467 216 Q N 0.972 120.711 119.800 -0.101 0.000 2.307 216 Q HA 0.388 4.731 4.340 0.004 0.000 0.262 216 Q C -0.852 175.097 176.000 -0.085 0.000 0.961 216 Q CA -0.512 55.232 55.803 -0.098 0.000 0.882 216 Q CB 2.360 31.030 28.738 -0.113 0.000 1.264 216 Q HN 0.319 nan 8.270 nan 0.000 0.446 217 R N 3.530 123.965 120.500 -0.107 0.000 2.255 217 R HA 0.419 4.761 4.340 0.004 0.000 0.326 217 R C -1.064 175.131 176.300 -0.175 0.000 0.986 217 R CA -0.299 55.691 56.100 -0.184 0.000 0.847 217 R CB 0.530 30.594 30.300 -0.394 0.000 1.111 217 R HN 0.589 nan 8.270 nan 0.000 0.452 218 I N 5.562 126.074 120.570 -0.096 0.000 2.330 218 I HA 0.237 4.410 4.170 0.004 0.000 0.289 218 I C -0.749 175.335 176.117 -0.056 0.000 1.001 218 I CA -0.773 60.518 61.300 -0.016 0.000 1.193 218 I CB 0.934 38.969 38.000 0.059 0.000 1.345 218 I HN 0.554 nan 8.210 nan 0.000 0.461 219 Y N 4.206 124.502 120.300 -0.006 0.000 2.320 219 Y HA 0.722 5.274 4.550 0.003 0.000 0.324 219 Y C 0.898 176.647 175.900 -0.253 0.000 1.190 219 Y CA -0.199 57.840 58.100 -0.102 0.000 1.215 219 Y CB 1.837 40.247 38.460 -0.083 0.000 1.221 219 Y HN 0.606 nan 8.280 nan 0.000 0.486 220 G N 0.007 108.521 108.800 -0.478 0.000 2.687 220 G HA2 0.539 4.501 3.960 0.004 0.000 0.291 220 G HA3 0.539 4.501 3.960 0.004 0.000 0.291 220 G C -1.539 172.996 174.900 -0.607 0.000 1.420 220 G CA -0.728 43.998 45.100 -0.625 0.000 0.796 220 G HN 0.547 nan 8.290 nan 0.000 0.485 221 T N -1.777 112.769 114.554 -0.014 0.000 2.843 221 T HA 0.824 5.177 4.350 0.004 0.000 0.302 221 T C -1.085 174.015 174.700 0.667 0.000 1.232 221 T CA 0.461 62.751 62.100 0.317 0.000 1.009 221 T CB 1.600 70.648 68.868 0.299 0.000 1.254 221 T HN 1.943 nan 8.240 nan 0.000 0.504 222 A N 1.607 124.822 122.820 0.657 0.000 2.587 222 A HA 0.909 5.231 4.320 0.004 0.000 0.293 222 A C -2.026 175.914 177.584 0.594 0.000 1.087 222 A CA -0.878 51.471 52.037 0.521 0.000 0.692 222 A CB 1.083 20.294 19.000 0.351 0.000 1.291 222 A HN 1.090 nan 8.150 nan 0.000 0.407 223 W N -0.894 120.569 121.300 0.270 0.000 3.042 223 W HA 0.790 5.452 4.660 0.003 0.000 0.342 223 W C 0.096 176.752 176.519 0.228 0.000 1.240 223 W CA -0.475 56.988 57.345 0.196 0.000 1.166 223 W CB 0.768 30.310 29.460 0.138 0.000 1.469 223 W HN 1.123 nan 8.180 nan 0.000 0.579 224 A N 0.000 123.028 122.820 0.347 0.000 2.254 224 A HA 0.000 4.322 4.320 0.004 0.000 0.244 224 A CA 0.000 52.192 52.037 0.258 0.000 0.836 224 A CB 0.000 19.128 19.000 0.213 0.000 0.831 224 A HN 0.000 nan 8.150 nan 0.000 0.486