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 1tky_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 0.000 176.353 176.300 0.088 0.000 1.140 1 M CA 0.000 55.352 55.300 0.086 0.000 0.988 1 M CB 0.000 32.649 32.600 0.082 0.000 1.302 2 P HA 0.268 nan 4.420 nan 0.000 0.275 2 P C -0.573 176.795 177.300 0.113 0.000 1.227 2 P CA -0.161 62.981 63.100 0.070 0.000 0.781 2 P CB 1.571 33.287 31.700 0.027 0.000 0.906 3 V N 4.824 124.785 119.914 0.079 0.000 2.350 3 V HA 0.192 4.315 4.120 0.004 0.000 0.276 3 V C 0.484 176.580 176.094 0.003 0.000 1.028 3 V CA -0.471 61.843 62.300 0.024 0.000 0.860 3 V CB 0.799 32.639 31.823 0.029 0.000 0.990 3 V HN 0.362 nan 8.190 nan 0.000 0.453 4 I N 4.458 125.034 120.570 0.010 0.000 2.321 4 I HA 0.398 4.571 4.170 0.004 0.000 0.291 4 I C 0.566 176.668 176.117 -0.024 0.000 0.998 4 I CA 0.413 61.730 61.300 0.029 0.000 1.227 4 I CB 1.685 39.761 38.000 0.126 0.000 1.368 4 I HN 0.525 nan 8.210 nan 0.000 0.466 5 T N 6.985 121.527 114.554 -0.020 0.000 2.771 5 T HA 0.622 4.974 4.350 0.004 0.000 0.281 5 T C 0.143 174.837 174.700 -0.010 0.000 0.982 5 T CA -0.536 61.547 62.100 -0.027 0.000 0.978 5 T CB 0.776 69.629 68.868 -0.024 0.000 0.930 5 T HN 0.239 nan 8.240 nan 0.000 0.447 6 L N 4.201 125.419 121.223 -0.009 0.000 2.431 6 L HA 0.326 4.668 4.340 0.004 0.000 0.260 6 L C -1.268 175.601 176.870 -0.002 0.000 1.098 6 L CA -2.507 52.333 54.840 -0.001 0.000 0.800 6 L CB 0.886 42.947 42.059 0.004 0.000 1.210 6 L HN 0.373 nan 8.230 nan 0.000 0.465 7 P HA -0.186 nan 4.420 nan 0.000 0.217 7 P C 0.489 177.790 177.300 0.001 0.000 1.148 7 P CA 1.183 64.283 63.100 0.001 0.000 0.828 7 P CB 0.007 31.709 31.700 0.003 0.000 0.783 8 D N -2.380 118.020 120.400 0.001 0.000 2.349 8 D HA 0.071 4.713 4.640 0.004 0.000 0.224 8 D C 1.473 177.772 176.300 -0.001 0.000 1.029 8 D CA 0.810 54.811 54.000 0.001 0.000 0.879 8 D CB -0.880 39.922 40.800 0.003 0.000 0.906 8 D HN 0.241 nan 8.370 nan 0.000 0.528 9 G N 0.085 108.883 108.800 -0.004 0.000 2.213 9 G HA2 -0.284 3.678 3.960 0.004 0.000 0.236 9 G HA3 -0.284 3.678 3.960 0.004 0.000 0.236 9 G C 0.422 175.314 174.900 -0.013 0.000 0.991 9 G CA 0.276 45.372 45.100 -0.007 0.000 0.629 9 G HN 0.851 nan 8.290 nan 0.000 0.517 10 S N 0.100 115.792 115.700 -0.014 0.000 2.562 10 S HA 0.604 5.077 4.470 0.004 0.000 0.281 10 S C -0.066 174.507 174.600 -0.045 0.000 1.333 10 S CA 0.225 58.411 58.200 -0.023 0.000 1.052 10 S CB 1.655 64.846 63.200 -0.015 0.000 0.884 10 S HN 0.596 nan 8.310 nan 0.000 0.506 11 Q N 1.139 120.893 119.800 -0.077 0.000 2.377 11 Q HA 0.538 4.881 4.340 0.004 0.000 0.271 11 Q C -0.858 175.000 176.000 -0.236 0.000 1.077 11 Q CA -0.697 55.013 55.803 -0.156 0.000 0.820 11 Q CB 2.230 30.852 28.738 -0.192 0.000 1.347 11 Q HN 0.680 nan 8.270 nan 0.000 0.444 12 R N 1.318 121.638 120.500 -0.300 0.000 2.513 12 R HA 0.396 4.738 4.340 0.004 0.000 0.301 12 R C -1.094 174.878 176.300 -0.546 0.000 0.968 12 R CA -0.743 55.121 56.100 -0.392 0.000 0.872 12 R CB 1.458 31.592 30.300 -0.276 0.000 1.177 12 R HN 0.544 nan 8.270 nan 0.000 0.444 13 H N 3.137 122.004 119.070 -0.339 0.000 2.517 13 H HA 0.232 4.791 4.556 0.004 0.000 0.317 13 H C -0.714 174.376 175.328 -0.396 0.000 1.080 13 H CA 0.060 55.968 56.048 -0.235 0.000 1.301 13 H CB 1.002 30.689 29.762 -0.126 0.000 1.425 13 H HN 0.452 nan 8.280 nan 0.000 0.471 14 Y N 1.029 121.361 120.300 0.054 0.000 2.485 14 Y HA 0.068 4.621 4.550 0.004 0.000 0.345 14 Y C 0.741 176.652 175.900 0.018 0.000 0.998 14 Y CA -1.032 57.051 58.100 -0.029 0.000 1.059 14 Y CB 1.540 39.861 38.460 -0.231 0.000 1.234 14 Y HN 0.568 nan 8.280 nan 0.000 0.461 15 D N -0.941 119.626 120.400 0.277 0.000 2.424 15 D HA 0.059 4.701 4.640 0.004 0.000 0.220 15 D C -0.215 176.249 176.300 0.273 0.000 1.150 15 D CA 0.171 54.308 54.000 0.227 0.000 0.831 15 D CB -0.160 40.751 40.800 0.186 0.000 0.981 15 D HN 0.621 nan 8.370 nan 0.000 0.500 16 H N -2.165 116.978 119.070 0.121 0.000 3.017 16 H HA 0.683 5.241 4.556 0.004 0.000 0.346 16 H C -1.109 174.235 175.328 0.028 0.000 1.286 16 H CA -1.214 54.871 56.048 0.062 0.000 1.120 16 H CB 0.760 30.551 29.762 0.049 0.000 1.860 16 H HN -0.041 nan 8.280 nan 0.000 0.542 17 A N 1.219 124.031 122.820 -0.014 0.000 2.462 17 A HA 0.493 4.815 4.320 0.004 0.000 0.243 17 A C 0.474 177.932 177.584 -0.211 0.000 1.076 17 A CA 0.282 52.255 52.037 -0.105 0.000 0.773 17 A CB -0.211 18.773 19.000 -0.026 0.000 1.010 17 A HN 0.899 nan 8.150 nan 0.000 0.493 18 V N 0.307 120.038 119.914 -0.306 0.000 3.007 18 V HA 0.873 4.995 4.120 0.004 0.000 0.311 18 V C 0.025 175.984 176.094 -0.226 0.000 1.120 18 V CA -0.142 61.941 62.300 -0.363 0.000 0.980 18 V CB 1.327 32.666 31.823 -0.806 0.000 1.033 18 V HN 1.368 nan 8.190 nan 0.000 0.429 19 S N 1.473 117.076 115.700 -0.162 0.000 2.722 19 S HA 0.671 5.143 4.470 0.004 0.000 0.292 19 S C -2.008 172.535 174.600 -0.095 0.000 1.135 19 S CA -1.458 56.684 58.200 -0.097 0.000 1.003 19 S CB 1.564 64.733 63.200 -0.053 0.000 1.067 19 S HN 0.585 nan 8.310 nan 0.000 0.546 20 P HA -0.075 nan 4.420 nan 0.000 0.216 20 P C 1.555 178.837 177.300 -0.030 0.000 1.150 20 P CA 0.948 64.022 63.100 -0.042 0.000 0.837 20 P CB -0.046 31.637 31.700 -0.028 0.000 0.786 21 M N -0.350 119.237 119.600 -0.021 0.000 2.159 21 M HA -0.134 4.348 4.480 0.004 0.000 0.263 21 M C 1.246 177.543 176.300 -0.005 0.000 1.063 21 M CA 1.813 57.111 55.300 -0.003 0.000 1.110 21 M CB -1.154 31.451 32.600 0.009 0.000 1.374 21 M HN -0.226 nan 8.290 nan 0.000 0.411 22 D N -0.657 119.724 120.400 -0.032 0.000 2.097 22 D HA -0.143 4.500 4.640 0.004 0.000 0.195 22 D C 2.102 178.390 176.300 -0.020 0.000 0.989 22 D CA 1.700 55.679 54.000 -0.035 0.000 0.827 22 D CB -0.443 40.298 40.800 -0.098 0.000 0.966 22 D HN 0.292 nan 8.370 nan 0.000 0.456 23 V N 1.520 121.403 119.914 -0.051 0.000 2.427 23 V HA -0.196 3.926 4.120 0.004 0.000 0.248 23 V C 2.564 178.688 176.094 0.050 0.000 1.051 23 V CA 1.625 63.939 62.300 0.023 0.000 1.048 23 V CB -0.792 31.035 31.823 0.007 0.000 0.666 23 V HN 0.161 nan 8.190 nan 0.000 0.456 24 A N -0.073 122.763 122.820 0.026 0.000 1.902 24 A HA -0.210 4.113 4.320 0.004 0.000 0.217 24 A C 2.167 179.776 177.584 0.042 0.000 1.181 24 A CA 2.085 54.142 52.037 0.033 0.000 0.623 24 A CB -0.588 18.428 19.000 0.026 0.000 0.818 24 A HN 0.444 nan 8.150 nan 0.000 0.443 25 L N -0.088 121.161 121.223 0.043 0.000 2.141 25 L HA -0.133 4.210 4.340 0.004 0.000 0.209 25 L C 1.461 178.365 176.870 0.058 0.000 1.094 25 L CA 2.139 57.007 54.840 0.047 0.000 0.763 25 L CB -0.531 41.554 42.059 0.044 0.000 0.908 25 L HN 0.316 nan 8.230 nan 0.000 0.437 26 D N -0.549 119.897 120.400 0.077 0.000 2.144 26 D HA -0.146 4.497 4.640 0.004 0.000 0.200 26 D C 2.309 178.651 176.300 0.069 0.000 0.978 26 D CA 1.486 55.543 54.000 0.094 0.000 0.833 26 D CB -0.001 40.896 40.800 0.161 0.000 0.961 26 D HN 0.407 nan 8.370 nan 0.000 0.470 27 I N -0.164 120.443 120.570 0.061 0.000 2.233 27 I HA 0.050 4.222 4.170 0.004 0.000 0.243 27 I C 1.339 177.478 176.117 0.037 0.000 1.093 27 I CA 0.826 62.152 61.300 0.044 0.000 1.380 27 I CB 0.025 38.049 38.000 0.040 0.000 1.067 27 I HN 0.001 nan 8.210 nan 0.000 0.413 28 G N -0.842 107.980 108.800 0.038 0.000 2.411 28 G HA2 0.202 4.164 3.960 0.004 0.000 0.295 28 G HA3 0.202 4.164 3.960 0.004 0.000 0.295 28 G C -2.529 172.391 174.900 0.034 0.000 1.542 28 G CA -0.470 44.650 45.100 0.033 0.000 0.814 28 G HN -0.281 nan 8.290 nan 0.000 0.557 29 P HA -0.037 nan 4.420 nan 0.000 0.217 29 P C 1.877 179.197 177.300 0.032 0.000 1.150 29 P CA 1.724 64.842 63.100 0.030 0.000 0.832 29 P CB 0.090 31.805 31.700 0.024 0.000 0.787 30 G N 0.612 109.430 108.800 0.030 0.000 2.418 30 G HA2 -0.227 3.736 3.960 0.004 0.000 0.217 30 G HA3 -0.227 3.736 3.960 0.004 0.000 0.217 30 G C 1.536 176.462 174.900 0.043 0.000 1.158 30 G CA 0.541 45.661 45.100 0.033 0.000 0.771 30 G HN 0.231 nan 8.290 nan 0.000 0.545 31 L N 1.294 122.542 121.223 0.041 0.000 2.093 31 L HA 0.226 4.569 4.340 0.004 0.000 0.208 31 L C 3.021 179.923 176.870 0.054 0.000 1.085 31 L CA 1.950 56.817 54.840 0.045 0.000 0.755 31 L CB -0.621 41.460 42.059 0.036 0.000 0.904 31 L HN 0.227 nan 8.230 nan 0.000 0.435 32 A N -0.667 122.184 122.820 0.052 0.000 1.933 32 A HA -0.252 4.070 4.320 0.004 0.000 0.218 32 A C 2.447 180.082 177.584 0.085 0.000 1.175 32 A CA 1.866 53.938 52.037 0.058 0.000 0.628 32 A CB -0.572 18.456 19.000 0.048 0.000 0.814 32 A HN 0.482 nan 8.150 nan 0.000 0.444 33 K N -0.442 120.005 120.400 0.078 0.000 2.148 33 K HA 0.025 4.348 4.320 0.004 0.000 0.204 33 K C 1.848 178.554 176.600 0.177 0.000 1.050 33 K CA 1.035 57.375 56.287 0.089 0.000 0.942 33 K CB -0.220 32.302 32.500 0.037 0.000 0.724 33 K HN 0.374 nan 8.250 nan 0.000 0.446 34 A N 0.471 123.387 122.820 0.161 0.000 2.132 34 A HA 0.005 4.328 4.320 0.004 0.000 0.213 34 A C 0.853 178.545 177.584 0.180 0.000 1.154 34 A CA 0.153 52.316 52.037 0.209 0.000 0.753 34 A CB -0.498 18.573 19.000 0.118 0.000 0.826 34 A HN 0.492 nan 8.150 nan 0.000 0.469 35 C N 0.609 119.978 119.300 0.115 0.000 2.638 35 C HA 0.341 4.803 4.460 0.004 0.000 0.410 35 C C 1.542 176.451 174.990 -0.136 0.000 1.404 35 C CA -0.058 58.964 59.018 0.006 0.000 1.651 35 C CB -1.627 26.125 27.740 0.021 0.000 2.495 35 C HN 0.567 nan 8.230 nan 0.000 0.606 36 I N 4.399 124.798 120.570 -0.285 0.000 3.445 36 I HA 0.302 4.475 4.170 0.004 0.000 0.288 36 I C 1.242 177.213 176.117 -0.244 0.000 1.198 36 I CA 0.774 61.780 61.300 -0.489 0.000 1.417 36 I CB -0.049 37.598 38.000 -0.587 0.000 1.205 36 I HN 0.818 nan 8.210 nan 0.000 0.448 37 A N -0.182 122.548 122.820 -0.151 0.000 2.506 37 A HA 0.776 5.098 4.320 0.004 0.000 0.305 37 A C -0.947 176.602 177.584 -0.058 0.000 1.166 37 A CA -0.013 51.970 52.037 -0.089 0.000 0.638 37 A CB 0.523 19.467 19.000 -0.093 0.000 1.336 37 A HN 0.135 nan 8.150 nan 0.000 0.493 38 G N -0.799 107.977 108.800 -0.039 0.000 2.694 38 G HA2 0.635 4.597 3.960 0.004 0.000 0.290 38 G HA3 0.635 4.597 3.960 0.004 0.000 0.290 38 G C -1.336 173.551 174.900 -0.022 0.000 1.386 38 G CA -0.614 44.470 45.100 -0.028 0.000 0.872 38 G HN 0.715 nan 8.290 nan 0.000 0.475 39 R N 0.301 120.792 120.500 -0.016 0.000 2.409 39 R HA 0.581 4.923 4.340 0.004 0.000 0.313 39 R C -1.541 174.754 176.300 -0.008 0.000 0.953 39 R CA -0.418 55.675 56.100 -0.011 0.000 0.849 39 R CB 1.861 32.155 30.300 -0.011 0.000 1.171 39 R HN 0.303 nan 8.270 nan 0.000 0.458 40 V N 5.734 125.645 119.914 -0.005 0.000 2.378 40 V HA 0.214 4.337 4.120 0.004 0.000 0.288 40 V C -0.172 175.922 176.094 -0.000 0.000 1.016 40 V CA -0.884 61.413 62.300 -0.005 0.000 0.840 40 V CB 1.429 33.248 31.823 -0.006 0.000 0.994 40 V HN 0.965 nan 8.190 nan 0.000 0.431 41 N N 4.366 123.066 118.700 0.000 0.000 2.727 41 N HA -0.226 4.516 4.740 0.004 0.000 0.249 41 N C 1.217 176.729 175.510 0.003 0.000 1.048 41 N CA 1.500 54.551 53.050 0.003 0.000 0.714 41 N CB -1.038 37.452 38.487 0.005 0.000 0.959 41 N HN 1.476 nan 8.380 nan 0.000 0.544 42 G N -1.190 107.611 108.800 0.002 0.000 2.225 42 G HA2 -0.319 3.643 3.960 0.004 0.000 0.254 42 G HA3 -0.319 3.643 3.960 0.004 0.000 0.254 42 G C -0.195 174.706 174.900 0.002 0.000 0.988 42 G CA 0.580 45.681 45.100 0.002 0.000 0.625 42 G HN 0.547 nan 8.290 nan 0.000 0.527 43 E N 0.284 120.486 120.200 0.003 0.000 2.175 43 E HA 0.572 4.925 4.350 0.004 0.000 0.278 43 E C 0.337 176.939 176.600 0.002 0.000 0.969 43 E CA -0.773 55.631 56.400 0.005 0.000 0.796 43 E CB 1.557 31.264 29.700 0.011 0.000 1.104 43 E HN 0.280 nan 8.360 nan 0.000 0.395 44 L N 3.547 124.770 121.223 0.000 0.000 2.410 44 L HA 0.200 4.543 4.340 0.004 0.000 0.273 44 L C 0.061 176.934 176.870 0.004 0.000 1.152 44 L CA -0.207 54.629 54.840 -0.006 0.000 0.855 44 L CB 0.318 42.367 42.059 -0.016 0.000 1.129 44 L HN 0.351 nan 8.230 nan 0.000 0.463 45 V N -0.603 119.312 119.914 0.002 0.000 3.130 45 V HA 0.502 4.624 4.120 0.004 0.000 0.310 45 V C -0.514 175.591 176.094 0.019 0.000 1.158 45 V CA -1.155 61.156 62.300 0.019 0.000 1.029 45 V CB 2.108 33.939 31.823 0.014 0.000 1.057 45 V HN 0.545 nan 8.190 nan 0.000 0.436 46 D N 1.068 121.499 120.400 0.051 0.000 2.362 46 D HA 0.386 5.029 4.640 0.004 0.000 0.242 46 D C 1.210 177.526 176.300 0.025 0.000 1.132 46 D CA 0.604 54.641 54.000 0.062 0.000 0.907 46 D CB 2.096 42.978 40.800 0.136 0.000 1.195 46 D HN 0.939 nan 8.370 nan 0.000 0.429 47 A N 1.359 124.186 122.820 0.013 0.000 2.070 47 A HA -0.170 4.152 4.320 0.004 0.000 0.220 47 A C 2.061 179.648 177.584 0.004 0.000 1.159 47 A CA 1.218 53.254 52.037 -0.002 0.000 0.656 47 A CB -0.609 18.386 19.000 -0.009 0.000 0.800 47 A HN 0.748 nan 8.150 nan 0.000 0.453 48 C N -1.591 117.720 119.300 0.018 0.000 2.791 48 C HA 0.259 4.721 4.460 0.004 0.000 0.270 48 C C -0.055 174.935 174.990 -0.001 0.000 1.257 48 C CA -1.189 57.834 59.018 0.009 0.000 1.699 48 C CB -1.062 26.689 27.740 0.018 0.000 1.904 48 C HN 0.382 nan 8.230 nan 0.000 0.603 49 D N 2.304 122.706 120.400 0.003 0.000 2.425 49 D HA 0.301 4.943 4.640 0.004 0.000 0.247 49 D C 0.072 176.360 176.300 -0.019 0.000 1.147 49 D CA 0.484 54.483 54.000 -0.002 0.000 0.879 49 D CB 0.846 41.652 40.800 0.010 0.000 1.179 49 D HN 0.469 nan 8.370 nan 0.000 0.456 50 L N 2.713 123.924 121.223 -0.020 0.000 2.380 50 L HA 0.269 4.611 4.340 0.004 0.000 0.273 50 L C 0.508 177.355 176.870 -0.038 0.000 1.138 50 L CA -0.347 54.472 54.840 -0.036 0.000 0.832 50 L CB 0.502 42.547 42.059 -0.024 0.000 1.124 50 L HN 0.185 nan 8.230 nan 0.000 0.454 51 I N 3.026 123.557 120.570 -0.065 0.000 2.306 51 I HA 0.122 4.295 4.170 0.004 0.000 0.288 51 I C 0.491 176.575 176.117 -0.056 0.000 1.036 51 I CA -0.145 61.122 61.300 -0.056 0.000 1.221 51 I CB 1.527 39.484 38.000 -0.072 0.000 1.385 51 I HN 0.654 nan 8.210 nan 0.000 0.472 52 E N 3.274 123.458 120.200 -0.026 0.000 2.166 52 E HA 0.095 4.448 4.350 0.004 0.000 0.192 52 E C 0.191 176.791 176.600 0.001 0.000 0.967 52 E CA 0.704 57.096 56.400 -0.012 0.000 0.840 52 E CB 0.346 30.047 29.700 0.001 0.000 0.795 52 E HN 0.517 nan 8.360 nan 0.000 0.470 53 N N 0.953 119.655 118.700 0.004 0.000 2.459 53 N HA 0.131 4.874 4.740 0.004 0.000 0.288 53 N C -0.957 174.562 175.510 0.016 0.000 1.186 53 N CA -0.533 52.525 53.050 0.014 0.000 0.917 53 N CB 0.974 39.470 38.487 0.015 0.000 1.219 53 N HN -0.088 nan 8.380 nan 0.000 0.525 54 D N 0.413 120.828 120.400 0.025 0.000 2.548 54 D HA 0.342 4.985 4.640 0.004 0.000 0.231 54 D C -0.235 176.074 176.300 0.014 0.000 1.142 54 D CA 0.965 54.980 54.000 0.026 0.000 0.866 54 D CB 0.391 41.209 40.800 0.030 0.000 1.190 54 D HN 0.587 nan 8.370 nan 0.000 0.469 55 A N 1.580 124.406 122.820 0.010 0.000 2.597 55 A HA 0.421 4.743 4.320 0.004 0.000 0.292 55 A C -1.395 176.190 177.584 0.002 0.000 1.057 55 A CA -0.874 51.165 52.037 0.005 0.000 0.674 55 A CB 1.405 20.405 19.000 0.000 0.000 1.278 55 A HN 0.304 nan 8.150 nan 0.000 0.416 56 Q N 0.428 120.229 119.800 0.001 0.000 2.274 56 Q HA 0.528 4.870 4.340 0.004 0.000 0.256 56 Q C -1.459 174.540 176.000 -0.002 0.000 0.927 56 Q CA -0.321 55.481 55.803 -0.001 0.000 0.939 56 Q CB 1.482 30.220 28.738 -0.000 0.000 1.201 56 Q HN 0.711 nan 8.270 nan 0.000 0.426 57 L N 1.622 122.844 121.223 -0.001 0.000 2.362 57 L HA 0.630 4.972 4.340 0.004 0.000 0.271 57 L C -0.947 175.922 176.870 -0.002 0.000 1.002 57 L CA -0.113 54.725 54.840 -0.003 0.000 0.818 57 L CB 2.329 44.386 42.059 -0.003 0.000 1.298 57 L HN 0.459 nan 8.230 nan 0.000 0.420 58 S N 4.269 119.966 115.700 -0.005 0.000 2.548 58 S HA 0.744 5.216 4.470 0.004 0.000 0.286 58 S C -1.088 173.507 174.600 -0.009 0.000 1.098 58 S CA -0.725 57.472 58.200 -0.004 0.000 0.930 58 S CB 0.988 64.185 63.200 -0.005 0.000 1.070 58 S HN 0.509 nan 8.310 nan 0.000 0.480 59 I N 4.721 125.287 120.570 -0.007 0.000 2.336 59 I HA 0.395 4.567 4.170 0.004 0.000 0.292 59 I C -0.209 175.897 176.117 -0.019 0.000 0.991 59 I CA -0.709 60.584 61.300 -0.012 0.000 1.227 59 I CB 1.239 39.238 38.000 -0.002 0.000 1.366 59 I HN 0.560 nan 8.210 nan 0.000 0.466 60 I N 6.063 126.611 120.570 -0.037 0.000 2.365 60 I HA 0.299 4.472 4.170 0.004 0.000 0.291 60 I C 0.814 176.889 176.117 -0.069 0.000 1.004 60 I CA -0.068 61.202 61.300 -0.050 0.000 1.311 60 I CB 1.264 39.225 38.000 -0.066 0.000 1.401 60 I HN 0.634 nan 8.210 nan 0.000 0.491 61 T N 1.705 116.231 114.554 -0.047 0.000 2.858 61 T HA 0.622 4.975 4.350 0.004 0.000 0.285 61 T C 0.919 175.603 174.700 -0.027 0.000 1.052 61 T CA -0.251 61.826 62.100 -0.038 0.000 1.009 61 T CB 1.712 70.592 68.868 0.020 0.000 1.241 61 T HN 0.484 nan 8.240 nan 0.000 0.542 62 A N -0.088 122.747 122.820 0.025 0.000 2.172 62 A HA 0.067 4.390 4.320 0.004 0.000 0.216 62 A C 1.938 179.560 177.584 0.063 0.000 1.154 62 A CA 0.900 52.974 52.037 0.061 0.000 0.701 62 A CB -0.821 18.271 19.000 0.154 0.000 0.789 62 A HN 0.805 nan 8.150 nan 0.000 0.465 63 K N 0.228 120.658 120.400 0.050 0.000 2.426 63 K HA 0.041 4.364 4.320 0.004 0.000 0.193 63 K C -0.577 176.042 176.600 0.031 0.000 1.028 63 K CA 0.162 56.476 56.287 0.046 0.000 1.047 63 K CB 0.179 32.704 32.500 0.042 0.000 0.821 63 K HN 0.449 nan 8.250 nan 0.000 0.513 64 D N 1.155 121.565 120.400 0.017 0.000 2.225 64 D HA 0.031 4.673 4.640 0.004 0.000 0.249 64 D C 0.947 177.252 176.300 0.009 0.000 1.052 64 D CA -0.081 53.923 54.000 0.007 0.000 0.909 64 D CB 1.487 42.282 40.800 -0.008 0.000 1.186 64 D HN -0.060 nan 8.370 nan 0.000 0.431 65 E N 1.536 121.742 120.200 0.009 0.000 2.110 65 E HA -0.181 4.172 4.350 0.004 0.000 0.193 65 E C 1.423 178.023 176.600 -0.001 0.000 0.988 65 E CA 1.178 57.586 56.400 0.012 0.000 0.804 65 E CB 0.065 29.771 29.700 0.010 0.000 0.745 65 E HN 0.504 nan 8.360 nan 0.000 0.458 66 E N 0.359 120.550 120.200 -0.014 0.000 2.150 66 E HA -0.082 4.270 4.350 0.004 0.000 0.193 66 E C 2.128 178.700 176.600 -0.047 0.000 0.985 66 E CA 1.117 57.498 56.400 -0.032 0.000 0.814 66 E CB -0.465 29.213 29.700 -0.036 0.000 0.752 66 E HN 0.362 nan 8.360 nan 0.000 0.466 67 G N 0.967 109.741 108.800 -0.043 0.000 2.402 67 G HA2 -0.237 3.726 3.960 0.004 0.000 0.216 67 G HA3 -0.237 3.726 3.960 0.004 0.000 0.216 67 G C 1.509 176.386 174.900 -0.038 0.000 1.162 67 G CA 0.656 45.716 45.100 -0.067 0.000 0.777 67 G HN 0.209 nan 8.290 nan 0.000 0.539 68 L N 0.745 121.973 121.223 0.008 0.000 2.046 68 L HA 0.041 4.384 4.340 0.004 0.000 0.208 68 L C 2.537 179.426 176.870 0.031 0.000 1.077 68 L CA 2.559 57.429 54.840 0.049 0.000 0.747 68 L CB -0.639 41.468 42.059 0.080 0.000 0.896 68 L HN 0.436 nan 8.230 nan 0.000 0.432 69 E N -0.401 119.798 120.200 -0.001 0.000 2.077 69 E HA -0.236 4.116 4.350 0.004 0.000 0.193 69 E C 2.236 178.802 176.600 -0.057 0.000 0.989 69 E CA 1.693 58.078 56.400 -0.025 0.000 0.800 69 E CB -0.220 29.452 29.700 -0.047 0.000 0.746 69 E HN 0.647 nan 8.360 nan 0.000 0.452 70 I N 0.733 121.251 120.570 -0.087 0.000 2.226 70 I HA -0.273 3.900 4.170 0.004 0.000 0.245 70 I C 2.341 178.385 176.117 -0.122 0.000 1.100 70 I CA 0.875 62.085 61.300 -0.150 0.000 1.374 70 I CB -0.161 37.729 38.000 -0.183 0.000 1.057 70 I HN 0.206 nan 8.210 nan 0.000 0.413 71 I N 0.365 120.894 120.570 -0.069 0.000 2.226 71 I HA -0.297 3.876 4.170 0.004 0.000 0.245 71 I C 2.716 178.809 176.117 -0.040 0.000 1.100 71 I CA 1.436 62.718 61.300 -0.031 0.000 1.374 71 I CB -0.337 37.682 38.000 0.032 0.000 1.057 71 I HN 0.139 nan 8.210 nan 0.000 0.413 72 R N -0.657 119.845 120.500 0.004 0.000 2.081 72 R HA -0.197 4.145 4.340 0.004 0.000 0.235 72 R C 2.319 178.553 176.300 -0.110 0.000 1.131 72 R CA 1.507 57.622 56.100 0.025 0.000 0.960 72 R CB -0.555 29.834 30.300 0.148 0.000 0.856 72 R HN 0.498 nan 8.270 nan 0.000 0.436 73 H N -0.413 118.535 119.070 -0.203 0.000 2.353 73 H HA -0.033 4.525 4.556 0.004 0.000 0.300 73 H C 1.826 176.987 175.328 -0.280 0.000 1.090 73 H CA 1.242 57.134 56.048 -0.260 0.000 1.327 73 H CB 0.320 29.867 29.762 -0.359 0.000 1.383 73 H HN 0.111 nan 8.280 nan 0.000 0.508 74 S N -0.658 114.980 115.700 -0.103 0.000 2.423 74 S HA -0.150 4.322 4.470 0.004 0.000 0.231 74 S C 2.222 176.678 174.600 -0.240 0.000 1.014 74 S CA 0.735 58.879 58.200 -0.094 0.000 0.965 74 S CB -0.190 63.037 63.200 0.046 0.000 0.785 74 S HN 0.528 nan 8.310 nan 0.000 0.495 75 C N 1.520 120.564 119.300 -0.428 0.000 2.432 75 C HA 0.106 4.568 4.460 0.004 0.000 0.280 75 C C 2.923 177.363 174.990 -0.917 0.000 1.353 75 C CA 0.334 58.900 59.018 -0.753 0.000 1.766 75 C CB -1.436 25.744 27.740 -0.933 0.000 1.924 75 C HN 0.682 nan 8.230 nan 0.000 0.509 76 A N -0.291 122.053 122.820 -0.793 0.000 1.898 76 A HA -0.194 4.129 4.320 0.004 0.000 0.216 76 A C 1.816 179.445 177.584 0.075 0.000 1.181 76 A CA 1.431 53.290 52.037 -0.296 0.000 0.620 76 A CB -0.975 17.971 19.000 -0.089 0.000 0.819 76 A HN 0.788 nan 8.150 nan 0.000 0.442 77 H N -1.520 117.445 119.070 -0.175 0.000 2.387 77 H HA -0.113 4.445 4.556 0.004 0.000 0.299 77 H C 2.083 177.134 175.328 -0.462 0.000 1.090 77 H CA 1.153 57.045 56.048 -0.260 0.000 1.332 77 H CB -0.009 29.442 29.762 -0.517 0.000 1.386 77 H HN 0.426 nan 8.280 nan 0.000 0.516 78 L N 1.189 122.266 121.223 -0.244 0.000 2.079 78 L HA -0.156 4.186 4.340 0.004 0.000 0.210 78 L C 2.282 178.982 176.870 -0.282 0.000 1.081 78 L CA 1.201 55.905 54.840 -0.226 0.000 0.752 78 L CB -0.631 41.248 42.059 -0.300 0.000 0.896 78 L HN 0.262 nan 8.230 nan 0.000 0.433 79 L N -1.023 120.047 121.223 -0.256 0.000 2.046 79 L HA -0.103 4.239 4.340 0.004 0.000 0.208 79 L C 2.295 178.998 176.870 -0.278 0.000 1.077 79 L CA 1.724 56.469 54.840 -0.157 0.000 0.747 79 L CB -0.946 41.147 42.059 0.057 0.000 0.896 79 L HN 0.397 nan 8.230 nan 0.000 0.432 80 G N -1.596 106.933 108.800 -0.452 0.000 2.418 80 G HA2 -0.368 3.594 3.960 0.004 0.000 0.217 80 G HA3 -0.368 3.594 3.960 0.004 0.000 0.217 80 G C 1.415 175.694 174.900 -1.034 0.000 1.158 80 G CA 0.930 45.578 45.100 -0.753 0.000 0.771 80 G HN 0.532 nan 8.290 nan 0.000 0.545 81 H N 1.592 119.816 119.070 -1.410 0.000 2.319 81 H HA 0.035 4.593 4.556 0.004 0.000 0.299 81 H C 2.666 177.760 175.328 -0.390 0.000 1.092 81 H CA 1.887 57.393 56.048 -0.903 0.000 1.302 81 H CB -0.629 28.825 29.762 -0.513 0.000 1.373 81 H HN 0.274 nan 8.280 nan 0.000 0.497 82 A N 0.650 123.281 122.820 -0.315 0.000 1.898 82 A HA -0.062 4.260 4.320 0.004 0.000 0.216 82 A C 2.787 180.289 177.584 -0.138 0.000 1.181 82 A CA 1.357 53.246 52.037 -0.247 0.000 0.620 82 A CB -0.949 17.944 19.000 -0.178 0.000 0.819 82 A HN 0.532 nan 8.150 nan 0.000 0.442 83 I N -1.020 119.494 120.570 -0.093 0.000 2.493 83 I HA -0.180 3.993 4.170 0.004 0.000 0.254 83 I C 1.748 177.904 176.117 0.065 0.000 1.160 83 I CA 1.143 62.480 61.300 0.061 0.000 1.445 83 I CB 0.024 38.058 38.000 0.057 0.000 1.086 83 I HN 0.121 nan 8.210 nan 0.000 0.433 84 K N 0.357 120.751 120.400 -0.010 0.000 2.365 84 K HA -0.106 4.217 4.320 0.004 0.000 0.199 84 K C 1.856 178.458 176.600 0.002 0.000 1.045 84 K CA 0.899 57.214 56.287 0.047 0.000 0.962 84 K CB -0.085 32.497 32.500 0.136 0.000 0.759 84 K HN 0.552 nan 8.250 nan 0.000 0.469 85 Q N 0.134 119.899 119.800 -0.058 0.000 2.123 85 Q HA 0.077 4.420 4.340 0.004 0.000 0.196 85 Q C 2.210 178.085 176.000 -0.208 0.000 0.958 85 Q CA 0.654 56.390 55.803 -0.111 0.000 0.841 85 Q CB 0.091 28.744 28.738 -0.141 0.000 0.915 85 Q HN 0.205 nan 8.270 nan 0.000 0.455 86 L N -1.021 120.026 121.223 -0.294 0.000 2.072 86 L HA -0.057 4.285 4.340 0.004 0.000 0.205 86 L C 0.710 177.085 176.870 -0.825 0.000 1.079 86 L CA 0.642 55.084 54.840 -0.664 0.000 0.752 86 L CB 0.059 41.531 42.059 -0.979 0.000 0.906 86 L HN 0.297 nan 8.230 nan 0.000 0.436 87 W N -0.508 120.738 121.300 -0.091 0.000 2.387 87 W HA 0.292 4.954 4.660 0.003 0.000 0.285 87 W C -2.157 174.284 176.519 -0.129 0.000 1.011 87 W CA -1.627 55.651 57.345 -0.112 0.000 1.576 87 W CB 0.273 29.691 29.460 -0.069 0.000 1.540 87 W HN -0.096 nan 8.180 nan 0.000 0.383 88 P HA -0.228 nan 4.420 nan 0.000 0.218 88 P C 1.277 178.597 177.300 0.034 0.000 1.146 88 P CA 1.917 64.975 63.100 -0.069 0.000 0.813 88 P CB 0.249 31.849 31.700 -0.167 0.000 0.778 89 H N -2.196 116.937 119.070 0.106 0.000 2.555 89 H HA 0.106 4.664 4.556 0.003 0.000 0.269 89 H C 0.439 175.807 175.328 0.068 0.000 0.988 89 H CA 0.495 56.589 56.048 0.078 0.000 1.178 89 H CB -1.320 28.485 29.762 0.072 0.000 1.373 89 H HN 0.089 nan 8.280 nan 0.000 0.588 90 T N 2.169 116.825 114.554 0.170 0.000 2.946 90 T HA 0.077 4.430 4.350 0.004 0.000 0.311 90 T C 0.642 175.379 174.700 0.062 0.000 1.063 90 T CA 0.347 62.499 62.100 0.086 0.000 1.139 90 T CB 0.851 69.757 68.868 0.063 0.000 0.994 90 T HN 0.203 nan 8.240 nan 0.000 0.547 91 K N 2.862 123.276 120.400 0.023 0.000 2.244 91 K HA 0.411 4.733 4.320 0.004 0.000 0.260 91 K C -0.308 176.237 176.600 -0.091 0.000 0.951 91 K CA -0.859 55.449 56.287 0.036 0.000 0.826 91 K CB 1.188 33.796 32.500 0.179 0.000 1.108 91 K HN 0.358 nan 8.250 nan 0.000 0.433 92 M N 2.554 122.106 119.600 -0.081 0.000 2.180 92 M HA 0.276 4.758 4.480 0.004 0.000 0.358 92 M C 0.425 176.676 176.300 -0.082 0.000 1.233 92 M CA -0.107 55.105 55.300 -0.147 0.000 1.114 92 M CB 0.793 33.305 32.600 -0.146 0.000 1.594 92 M HN 0.856 nan 8.290 nan 0.000 0.467 93 A N 5.126 127.919 122.820 -0.045 0.000 3.152 93 A HA 0.688 5.010 4.320 0.004 0.000 0.206 93 A C 0.390 178.098 177.584 0.208 0.000 2.224 93 A CA -0.039 51.938 52.037 -0.099 0.000 1.378 93 A CB 0.268 19.052 19.000 -0.359 0.000 1.222 93 A HN 0.717 nan 8.150 nan 0.000 0.419 94 I N -0.332 120.373 120.570 0.225 0.000 2.474 94 I HA 0.550 4.722 4.170 0.004 0.000 0.294 94 I C -0.048 175.861 176.117 -0.347 0.000 1.005 94 I CA -0.471 60.849 61.300 0.034 0.000 1.113 94 I CB 2.161 40.247 38.000 0.143 0.000 1.289 94 I HN 0.477 nan 8.210 nan 0.000 0.436 95 G N 6.734 115.044 108.800 -0.818 0.000 3.405 95 G HA2 0.541 4.504 3.960 0.004 0.000 0.318 95 G HA3 0.541 4.504 3.960 0.004 0.000 0.318 95 G C -2.967 171.587 174.900 -0.578 0.000 1.597 95 G CA -0.922 43.499 45.100 -1.132 0.000 1.022 95 G HN 0.280 nan 8.290 nan 0.000 0.506 96 P HA 0.537 nan 4.420 nan 0.000 0.283 96 P C -0.156 176.877 177.300 -0.445 0.000 1.278 96 P CA -0.618 62.181 63.100 -0.502 0.000 0.834 96 P CB 2.390 33.819 31.700 -0.451 0.000 1.150 97 V N 1.831 121.481 119.914 -0.441 0.000 2.607 97 V HA 0.318 4.440 4.120 0.004 0.000 0.289 97 V C 0.833 176.861 176.094 -0.110 0.000 1.053 97 V CA -0.201 61.965 62.300 -0.224 0.000 0.996 97 V CB 0.607 32.253 31.823 -0.295 0.000 0.995 97 V HN 0.433 nan 8.190 nan 0.000 0.476 98 I N -0.337 120.246 120.570 0.021 0.000 3.239 98 I HA 0.649 4.821 4.170 0.004 0.000 0.314 98 I C -0.828 175.332 176.117 0.072 0.000 1.126 98 I CA -1.245 60.099 61.300 0.073 0.000 0.973 98 I CB 1.847 39.961 38.000 0.190 0.000 1.252 98 I HN 0.282 nan 8.210 nan 0.000 0.463 99 D N 3.179 123.618 120.400 0.065 0.000 2.451 99 D HA 0.044 4.687 4.640 0.004 0.000 0.254 99 D C -0.219 176.120 176.300 0.066 0.000 1.204 99 D CA 1.006 55.037 54.000 0.052 0.000 0.896 99 D CB -0.284 40.538 40.800 0.036 0.000 1.136 99 D HN 0.628 nan 8.370 nan 0.000 0.499 100 N N 1.952 120.699 118.700 0.078 0.000 2.746 100 N HA -0.148 4.594 4.740 0.004 0.000 0.250 100 N C 0.454 176.045 175.510 0.136 0.000 1.055 100 N CA 1.197 54.308 53.050 0.102 0.000 0.699 100 N CB -1.028 37.498 38.487 0.065 0.000 0.919 100 N HN 0.779 nan 8.380 nan 0.000 0.548 101 G N -0.720 108.186 108.800 0.177 0.000 2.291 101 G HA2 0.407 4.369 3.960 0.004 0.000 0.249 101 G HA3 0.407 4.369 3.960 0.004 0.000 0.249 101 G C -1.375 173.686 174.900 0.269 0.000 1.340 101 G CA -0.225 45.002 45.100 0.210 0.000 1.017 101 G HN 0.673 nan 8.290 nan 0.000 0.470 102 F N -1.792 118.244 119.950 0.144 0.000 2.817 102 F HA 0.888 5.418 4.527 0.004 0.000 0.317 102 F C -1.032 174.862 175.800 0.156 0.000 1.168 102 F CA -1.415 56.615 58.000 0.050 0.000 0.911 102 F CB 1.042 40.033 39.000 -0.014 0.000 1.337 102 F HN 1.484 nan 8.300 nan 0.000 0.464 103 Y N -0.770 119.609 120.300 0.131 0.000 2.638 103 Y HA 0.808 5.360 4.550 0.004 0.000 0.335 103 Y C -2.608 173.341 175.900 0.082 0.000 1.155 103 Y CA -2.191 55.873 58.100 -0.060 0.000 1.046 103 Y CB 1.287 39.475 38.460 -0.453 0.000 1.303 103 Y HN 0.877 nan 8.280 nan 0.000 0.460 104 Y N 1.473 121.931 120.300 0.263 0.000 2.396 104 Y HA 0.455 5.008 4.550 0.004 0.000 0.332 104 Y C -1.439 174.545 175.900 0.139 0.000 1.034 104 Y CA -1.640 56.563 58.100 0.171 0.000 1.057 104 Y CB 1.655 40.184 38.460 0.115 0.000 1.220 104 Y HN 0.758 nan 8.280 nan 0.000 0.440 105 D N 4.158 124.837 120.400 0.465 0.000 2.249 105 D HA 0.501 5.144 4.640 0.004 0.000 0.246 105 D C -0.634 175.723 176.300 0.095 0.000 1.114 105 D CA 0.257 54.380 54.000 0.204 0.000 0.854 105 D CB 1.540 42.451 40.800 0.184 0.000 1.132 105 D HN 0.340 nan 8.370 nan 0.000 0.461 106 V N -0.540 119.337 119.914 -0.062 0.000 2.962 106 V HA 0.601 4.724 4.120 0.004 0.000 0.313 106 V C -0.894 175.068 176.094 -0.220 0.000 1.099 106 V CA -1.000 61.195 62.300 -0.175 0.000 0.971 106 V CB 2.588 34.316 31.823 -0.157 0.000 1.028 106 V HN 0.266 nan 8.190 nan 0.000 0.430 107 D N 3.382 123.634 120.400 -0.247 0.000 2.441 107 D HA 0.653 5.295 4.640 0.004 0.000 0.231 107 D C -0.711 175.541 176.300 -0.081 0.000 1.073 107 D CA -0.166 53.736 54.000 -0.163 0.000 0.850 107 D CB 1.164 41.885 40.800 -0.131 0.000 1.062 107 D HN 0.996 nan 8.370 nan 0.000 0.524 108 L N 0.596 121.761 121.223 -0.097 0.000 2.434 108 L HA 0.623 4.965 4.340 0.004 0.000 0.260 108 L C -0.012 176.800 176.870 -0.097 0.000 0.983 108 L CA -0.844 53.943 54.840 -0.089 0.000 0.820 108 L CB 2.148 44.103 42.059 -0.172 0.000 1.361 108 L HN -0.159 nan 8.230 nan 0.000 0.410 109 D N 0.578 120.946 120.400 -0.052 0.000 2.350 109 D HA -0.062 4.581 4.640 0.004 0.000 0.216 109 D C 0.397 176.648 176.300 -0.081 0.000 0.968 109 D CA 1.015 54.990 54.000 -0.041 0.000 0.894 109 D CB 0.206 41.012 40.800 0.011 0.000 0.909 109 D HN 0.472 nan 8.370 nan 0.000 0.520 110 R N 0.714 121.112 120.500 -0.170 0.000 2.346 110 R HA 0.217 4.560 4.340 0.004 0.000 0.311 110 R C -0.726 175.433 176.300 -0.234 0.000 0.983 110 R CA -0.302 55.680 56.100 -0.197 0.000 0.880 110 R CB 0.908 31.044 30.300 -0.274 0.000 1.100 110 R HN -0.257 nan 8.270 nan 0.000 0.453 111 T N 6.101 120.564 114.554 -0.151 0.000 2.752 111 T HA 0.173 4.525 4.350 0.004 0.000 0.295 111 T C 0.426 175.034 174.700 -0.154 0.000 0.923 111 T CA -0.266 61.752 62.100 -0.136 0.000 1.112 111 T CB 0.132 68.950 68.868 -0.083 0.000 0.884 111 T HN 0.412 nan 8.240 nan 0.000 0.525 112 L N 4.638 125.744 121.223 -0.194 0.000 2.559 112 L HA 0.155 4.497 4.340 0.004 0.000 0.274 112 L C 1.567 178.390 176.870 -0.078 0.000 1.205 112 L CA -0.281 54.451 54.840 -0.180 0.000 0.907 112 L CB -0.145 41.800 42.059 -0.190 0.000 1.153 112 L HN 0.714 nan 8.230 nan 0.000 0.490 113 T N -0.819 113.713 114.554 -0.037 0.000 2.862 113 T HA 0.147 4.500 4.350 0.004 0.000 0.276 113 T C 0.613 175.327 174.700 0.023 0.000 0.974 113 T CA -0.724 61.377 62.100 0.000 0.000 0.966 113 T CB 1.541 70.421 68.868 0.020 0.000 1.072 113 T HN 0.516 nan 8.240 nan 0.000 0.538 114 Q N 0.114 119.933 119.800 0.030 0.000 2.170 114 Q HA -0.098 4.244 4.340 0.004 0.000 0.203 114 Q C 2.009 178.047 176.000 0.063 0.000 0.976 114 Q CA 1.843 57.673 55.803 0.044 0.000 0.858 114 Q CB -0.473 28.287 28.738 0.036 0.000 0.907 114 Q HN 0.843 nan 8.270 nan 0.000 0.433 115 E N -0.154 120.085 120.200 0.065 0.000 2.150 115 E HA -0.165 4.187 4.350 0.004 0.000 0.193 115 E C 1.417 178.090 176.600 0.122 0.000 0.985 115 E CA 1.065 57.513 56.400 0.081 0.000 0.814 115 E CB -0.003 29.739 29.700 0.071 0.000 0.752 115 E HN 0.485 nan 8.360 nan 0.000 0.466 116 D N 0.415 120.900 120.400 0.142 0.000 2.117 116 D HA -0.113 4.529 4.640 0.004 0.000 0.198 116 D C 2.120 178.561 176.300 0.235 0.000 0.982 116 D CA 0.745 54.897 54.000 0.253 0.000 0.828 116 D CB -0.148 40.748 40.800 0.161 0.000 0.967 116 D HN 0.022 nan 8.370 nan 0.000 0.464 117 V N 1.298 121.293 119.914 0.135 0.000 2.343 117 V HA -0.220 3.902 4.120 0.004 0.000 0.247 117 V C 2.257 178.439 176.094 0.146 0.000 1.051 117 V CA 1.624 64.001 62.300 0.129 0.000 1.036 117 V CB -0.464 31.414 31.823 0.092 0.000 0.654 117 V HN 0.177 nan 8.190 nan 0.000 0.451 118 E N 0.240 120.516 120.200 0.128 0.000 2.106 118 E HA -0.158 4.195 4.350 0.004 0.000 0.192 118 E C 2.309 178.984 176.600 0.124 0.000 0.984 118 E CA 1.234 57.707 56.400 0.121 0.000 0.806 118 E CB -0.329 29.427 29.700 0.093 0.000 0.750 118 E HN 0.609 nan 8.360 nan 0.000 0.458 119 A N 1.049 123.945 122.820 0.127 0.000 1.930 119 A HA -0.147 4.176 4.320 0.004 0.000 0.217 119 A C 2.134 179.775 177.584 0.094 0.000 1.175 119 A CA 0.893 52.986 52.037 0.092 0.000 0.627 119 A CB -0.443 18.605 19.000 0.079 0.000 0.815 119 A HN 0.229 nan 8.150 nan 0.000 0.443 120 L N 0.162 121.484 121.223 0.164 0.000 2.017 120 L HA -0.139 4.203 4.340 0.004 0.000 0.208 120 L C 2.235 179.182 176.870 0.127 0.000 1.073 120 L CA 2.688 57.622 54.840 0.157 0.000 0.745 120 L CB -0.687 41.509 42.059 0.228 0.000 0.894 120 L HN 0.595 nan 8.230 nan 0.000 0.432 121 E N -0.489 119.811 120.200 0.168 0.000 2.077 121 E HA -0.309 4.043 4.350 0.004 0.000 0.193 121 E C 2.268 179.002 176.600 0.224 0.000 0.989 121 E CA 1.412 57.939 56.400 0.212 0.000 0.800 121 E CB -0.120 29.731 29.700 0.251 0.000 0.746 121 E HN 0.525 nan 8.360 nan 0.000 0.452 122 K N 0.407 120.925 120.400 0.198 0.000 2.063 122 K HA -0.238 4.085 4.320 0.004 0.000 0.208 122 K C 2.332 179.009 176.600 0.128 0.000 1.048 122 K CA 1.575 57.973 56.287 0.185 0.000 0.928 122 K CB -0.090 32.468 32.500 0.098 0.000 0.713 122 K HN -0.097 nan 8.250 nan 0.000 0.442 123 R N 0.796 121.330 120.500 0.057 0.000 2.092 123 R HA 0.011 4.353 4.340 0.004 0.000 0.231 123 R C 2.051 178.347 176.300 -0.007 0.000 1.119 123 R CA 1.640 57.734 56.100 -0.009 0.000 0.970 123 R CB -0.342 29.913 30.300 -0.075 0.000 0.864 123 R HN 0.286 nan 8.270 nan 0.000 0.440 124 M N -1.080 118.532 119.600 0.020 0.000 2.108 124 M HA -0.173 4.310 4.480 0.004 0.000 0.261 124 M C 1.974 178.363 176.300 0.147 0.000 1.066 124 M CA 2.075 57.375 55.300 -0.000 0.000 1.107 124 M CB -0.446 32.123 32.600 -0.052 0.000 1.356 124 M HN 0.328 nan 8.290 nan 0.000 0.406 125 H N -0.298 118.954 119.070 0.303 0.000 2.357 125 H HA -0.106 4.452 4.556 0.004 0.000 0.301 125 H C 1.989 177.330 175.328 0.020 0.000 1.082 125 H CA 1.519 57.660 56.048 0.156 0.000 1.342 125 H CB 0.040 29.786 29.762 -0.026 0.000 1.389 125 H HN 0.439 nan 8.280 nan 0.000 0.511 126 E N 0.470 120.746 120.200 0.127 0.000 2.077 126 E HA -0.161 4.191 4.350 0.004 0.000 0.193 126 E C 2.063 178.689 176.600 0.042 0.000 0.989 126 E CA 1.036 57.464 56.400 0.046 0.000 0.800 126 E CB -0.025 29.684 29.700 0.016 0.000 0.746 126 E HN 0.436 nan 8.360 nan 0.000 0.452 127 L N 0.465 121.712 121.223 0.041 0.000 2.056 127 L HA -0.123 4.219 4.340 0.004 0.000 0.207 127 L C 2.608 179.618 176.870 0.233 0.000 1.078 127 L CA 0.907 55.807 54.840 0.100 0.000 0.749 127 L CB -0.460 41.568 42.059 -0.053 0.000 0.901 127 L HN 0.139 nan 8.230 nan 0.000 0.433 128 A N -0.068 122.841 122.820 0.147 0.000 1.933 128 A HA -0.214 4.109 4.320 0.004 0.000 0.218 128 A C 2.070 179.670 177.584 0.026 0.000 1.175 128 A CA 1.521 53.619 52.037 0.103 0.000 0.628 128 A CB -0.428 18.673 19.000 0.167 0.000 0.814 128 A HN 0.427 nan 8.150 nan 0.000 0.444 129 E N -0.356 119.777 120.200 -0.111 0.000 2.478 129 E HA -0.078 4.275 4.350 0.004 0.000 0.198 129 E C 1.458 178.068 176.600 0.017 0.000 1.046 129 E CA 0.531 56.809 56.400 -0.205 0.000 0.870 129 E CB -0.016 29.544 29.700 -0.234 0.000 0.818 129 E HN 0.578 nan 8.360 nan 0.000 0.527 130 K N 0.276 120.736 120.400 0.101 0.000 2.432 130 K HA 0.024 4.347 4.320 0.004 0.000 0.196 130 K C -0.053 176.638 176.600 0.152 0.000 1.038 130 K CA 0.216 56.591 56.287 0.147 0.000 0.986 130 K CB -0.061 32.578 32.500 0.232 0.000 0.782 130 K HN 0.148 nan 8.250 nan 0.000 0.485 131 N N 0.912 119.682 118.700 0.117 0.000 2.725 131 N HA -0.212 4.531 4.740 0.004 0.000 0.251 131 N C -0.814 174.720 175.510 0.040 0.000 1.031 131 N CA 0.202 53.275 53.050 0.039 0.000 0.720 131 N CB -1.301 37.211 38.487 0.042 0.000 0.930 131 N HN 0.335 nan 8.380 nan 0.000 0.543 132 Y N -0.871 119.488 120.300 0.098 0.000 2.301 132 Y HA 0.481 5.033 4.550 0.004 0.000 0.328 132 Y C 0.471 176.410 175.900 0.065 0.000 1.242 132 Y CA -1.188 56.960 58.100 0.079 0.000 1.323 132 Y CB 0.667 39.187 38.460 0.100 0.000 1.266 132 Y HN -0.059 nan 8.280 nan 0.000 0.527 133 D N 1.614 122.154 120.400 0.233 0.000 2.345 133 D HA 0.230 4.872 4.640 0.004 0.000 0.247 133 D C -0.698 175.721 176.300 0.199 0.000 1.108 133 D CA -0.164 53.921 54.000 0.143 0.000 0.894 133 D CB 1.977 42.840 40.800 0.104 0.000 1.203 133 D HN 0.446 nan 8.370 nan 0.000 0.430 134 V N 3.728 123.697 119.914 0.091 0.000 2.383 134 V HA 0.166 4.289 4.120 0.004 0.000 0.275 134 V C 0.285 176.431 176.094 0.085 0.000 1.036 134 V CA -0.667 61.648 62.300 0.024 0.000 0.889 134 V CB 1.154 32.955 31.823 -0.036 0.000 0.985 134 V HN 0.319 nan 8.190 nan 0.000 0.459 135 I N 5.322 125.955 120.570 0.104 0.000 2.321 135 I HA 0.429 4.601 4.170 0.004 0.000 0.291 135 I C 0.134 176.330 176.117 0.132 0.000 0.998 135 I CA -0.437 60.919 61.300 0.094 0.000 1.227 135 I CB 1.279 39.298 38.000 0.032 0.000 1.368 135 I HN 0.609 nan 8.210 nan 0.000 0.466 136 K N 6.518 126.928 120.400 0.018 0.000 2.138 136 K HA 0.475 4.797 4.320 0.004 0.000 0.263 136 K C -0.737 175.812 176.600 -0.084 0.000 0.965 136 K CA -0.667 55.523 56.287 -0.163 0.000 0.868 136 K CB 1.604 33.954 32.500 -0.250 0.000 1.083 136 K HN 0.591 nan 8.250 nan 0.000 0.443 137 K N 3.633 123.984 120.400 -0.083 0.000 2.541 137 K HA 0.185 4.508 4.320 0.004 0.000 0.250 137 K C -1.503 175.068 176.600 -0.047 0.000 0.950 137 K CA -0.830 55.449 56.287 -0.014 0.000 0.805 137 K CB 1.401 33.959 32.500 0.098 0.000 1.166 137 K HN 0.330 nan 8.250 nan 0.000 0.430 138 K N 3.361 123.739 120.400 -0.037 0.000 2.297 138 K HA 0.260 4.582 4.320 0.004 0.000 0.286 138 K C -0.683 175.926 176.600 0.015 0.000 1.053 138 K CA -0.401 55.878 56.287 -0.013 0.000 0.940 138 K CB 0.887 33.388 32.500 0.001 0.000 1.019 138 K HN 0.421 nan 8.250 nan 0.000 0.475 139 V N 0.515 120.447 119.914 0.031 0.000 3.158 139 V HA 0.692 4.814 4.120 0.004 0.000 0.311 139 V C -0.320 175.825 176.094 0.085 0.000 1.181 139 V CA -0.820 61.509 62.300 0.047 0.000 1.054 139 V CB 1.498 33.340 31.823 0.032 0.000 1.085 139 V HN 0.811 nan 8.190 nan 0.000 0.446 140 S N -0.050 115.719 115.700 0.115 0.000 2.614 140 S HA 0.180 4.653 4.470 0.004 0.000 0.265 140 S C 0.434 175.176 174.600 0.236 0.000 1.303 140 S CA 0.365 58.688 58.200 0.205 0.000 1.000 140 S CB 0.554 63.902 63.200 0.246 0.000 0.935 140 S HN 1.227 nan 8.310 nan 0.000 0.551 141 W N 1.629 122.979 121.300 0.083 0.000 2.338 141 W HA -0.197 4.465 4.660 0.004 0.000 0.304 141 W C 1.863 178.288 176.519 -0.157 0.000 1.212 141 W CA 2.157 59.449 57.345 -0.089 0.000 1.264 141 W CB -0.594 28.711 29.460 -0.258 0.000 1.142 141 W HN 0.969 nan 8.180 nan 0.000 0.512 142 H N -0.731 118.526 119.070 0.311 0.000 2.389 142 H HA -0.108 4.451 4.556 0.004 0.000 0.299 142 H C 1.954 177.261 175.328 -0.034 0.000 1.081 142 H CA 1.910 58.047 56.048 0.149 0.000 1.345 142 H CB -0.715 29.194 29.762 0.245 0.000 1.393 142 H HN 0.346 nan 8.280 nan 0.000 0.520 143 E N 0.595 120.862 120.200 0.111 0.000 2.107 143 E HA -0.116 4.236 4.350 0.004 0.000 0.191 143 E C 2.296 178.848 176.600 -0.079 0.000 0.982 143 E CA 0.702 57.111 56.400 0.016 0.000 0.809 143 E CB -0.035 29.683 29.700 0.030 0.000 0.756 143 E HN 0.468 nan 8.360 nan 0.000 0.459 144 A N 1.489 124.248 122.820 -0.103 0.000 1.877 144 A HA -0.192 4.130 4.320 0.004 0.000 0.216 144 A C 2.204 179.697 177.584 -0.150 0.000 1.186 144 A CA 1.520 53.481 52.037 -0.125 0.000 0.620 144 A CB -0.537 18.413 19.000 -0.083 0.000 0.822 144 A HN 0.187 nan 8.150 nan 0.000 0.443 145 R N -0.423 119.878 120.500 -0.333 0.000 2.081 145 R HA -0.178 4.165 4.340 0.004 0.000 0.235 145 R C 2.235 178.432 176.300 -0.171 0.000 1.131 145 R CA 1.780 57.672 56.100 -0.345 0.000 0.960 145 R CB -0.267 29.621 30.300 -0.686 0.000 0.856 145 R HN 0.742 nan 8.270 nan 0.000 0.436 146 E N -0.752 119.362 120.200 -0.144 0.000 2.077 146 E HA -0.157 4.195 4.350 0.004 0.000 0.193 146 E C 1.472 177.988 176.600 -0.140 0.000 0.989 146 E CA 1.764 58.105 56.400 -0.097 0.000 0.800 146 E CB 0.073 29.739 29.700 -0.056 0.000 0.746 146 E HN 0.313 nan 8.360 nan 0.000 0.452 147 T N 0.260 114.678 114.554 -0.227 0.000 2.684 147 T HA -0.166 4.187 4.350 0.004 0.000 0.267 147 T C 1.357 175.765 174.700 -0.486 0.000 1.036 147 T CA 1.530 63.397 62.100 -0.390 0.000 1.148 147 T CB -0.343 68.173 68.868 -0.588 0.000 0.863 147 T HN 0.172 nan 8.240 nan 0.000 0.436 148 F N 1.239 121.096 119.950 -0.154 0.000 2.293 148 F HA 0.275 4.804 4.527 0.004 0.000 0.297 148 F C 2.541 178.271 175.800 -0.117 0.000 1.089 148 F CA 0.180 58.091 58.000 -0.148 0.000 1.377 148 F CB -0.886 38.014 39.000 -0.166 0.000 1.051 148 F HN 0.111 nan 8.300 nan 0.000 0.511 149 A N 0.445 123.275 122.820 0.018 0.000 1.902 149 A HA -0.191 4.131 4.320 0.004 0.000 0.217 149 A C 2.070 179.641 177.584 -0.021 0.000 1.181 149 A CA 1.845 53.877 52.037 -0.009 0.000 0.623 149 A CB -0.755 18.227 19.000 -0.030 0.000 0.818 149 A HN 0.312 nan 8.150 nan 0.000 0.443 150 N N -0.216 118.454 118.700 -0.050 0.000 2.364 150 N HA -0.095 4.648 4.740 0.004 0.000 0.183 150 N C 1.440 176.928 175.510 -0.037 0.000 1.022 150 N CA 0.956 53.977 53.050 -0.048 0.000 0.883 150 N CB -0.294 38.152 38.487 -0.069 0.000 0.965 150 N HN 0.541 nan 8.380 nan 0.000 0.438 151 R N -0.431 120.048 120.500 -0.035 0.000 2.334 151 R HA 0.164 4.507 4.340 0.004 0.000 0.216 151 R C 0.837 177.155 176.300 0.031 0.000 0.905 151 R CA 0.342 56.439 56.100 -0.005 0.000 1.064 151 R CB 0.295 30.585 30.300 -0.017 0.000 1.046 151 R HN 0.113 nan 8.270 nan 0.000 0.508 152 G N 1.646 110.460 108.800 0.022 0.000 2.179 152 G HA2 -0.261 3.702 3.960 0.004 0.000 0.257 152 G HA3 -0.261 3.702 3.960 0.004 0.000 0.257 152 G C -0.175 174.741 174.900 0.027 0.000 1.010 152 G CA -0.013 45.097 45.100 0.017 0.000 0.736 152 G HN 0.268 nan 8.290 nan 0.000 0.513 153 E N 0.929 121.166 120.200 0.061 0.000 1.892 153 E HA 0.318 4.671 4.350 0.004 0.000 0.271 153 E C 1.428 178.017 176.600 -0.019 0.000 1.146 153 E CA 0.323 56.758 56.400 0.060 0.000 1.096 153 E CB 0.324 30.112 29.700 0.147 0.000 1.155 153 E HN 0.341 nan 8.360 nan 0.000 0.458 154 S N 0.793 116.439 115.700 -0.090 0.000 2.400 154 S HA -0.176 4.296 4.470 0.004 0.000 0.232 154 S C 1.393 175.788 174.600 -0.341 0.000 1.025 154 S CA 1.150 59.211 58.200 -0.233 0.000 0.993 154 S CB -0.203 62.784 63.200 -0.355 0.000 0.808 154 S HN 0.537 nan 8.310 nan 0.000 0.478 155 Y N 1.614 121.751 120.300 -0.272 0.000 2.263 155 Y HA 0.047 4.600 4.550 0.003 0.000 0.292 155 Y C 2.397 178.162 175.900 -0.225 0.000 1.130 155 Y CA 0.589 58.449 58.100 -0.401 0.000 1.179 155 Y CB -0.145 37.891 38.460 -0.706 0.000 0.998 155 Y HN 0.020 nan 8.280 nan 0.000 0.532 156 K N -0.053 120.264 120.400 -0.139 0.000 2.097 156 K HA -0.093 4.229 4.320 0.004 0.000 0.205 156 K C 2.114 178.574 176.600 -0.234 0.000 1.050 156 K CA 1.036 57.118 56.287 -0.342 0.000 0.938 156 K CB -0.891 31.051 32.500 -0.931 0.000 0.718 156 K HN 0.212 nan 8.250 nan 0.000 0.442 157 V N 1.181 121.008 119.914 -0.145 0.000 2.407 157 V HA -0.192 3.931 4.120 0.004 0.000 0.248 157 V C 2.570 178.636 176.094 -0.047 0.000 1.055 157 V CA 1.918 64.156 62.300 -0.105 0.000 1.049 157 V CB -0.439 31.340 31.823 -0.074 0.000 0.662 157 V HN 0.346 nan 8.190 nan 0.000 0.455 158 S N -0.469 115.232 115.700 0.003 0.000 2.383 158 S HA -0.110 4.363 4.470 0.004 0.000 0.227 158 S C 1.906 176.613 174.600 0.180 0.000 1.026 158 S CA 1.392 59.664 58.200 0.120 0.000 0.981 158 S CB -0.319 63.006 63.200 0.209 0.000 0.818 158 S HN 0.531 nan 8.310 nan 0.000 0.472 159 I N 1.000 121.672 120.570 0.170 0.000 2.226 159 I HA -0.174 3.998 4.170 0.004 0.000 0.245 159 I C 2.167 178.356 176.117 0.120 0.000 1.100 159 I CA 1.031 62.429 61.300 0.164 0.000 1.374 159 I CB -0.286 37.790 38.000 0.127 0.000 1.057 159 I HN 0.303 nan 8.210 nan 0.000 0.413 160 L N 0.095 121.335 121.223 0.028 0.000 2.027 160 L HA -0.216 4.127 4.340 0.004 0.000 0.206 160 L C 2.140 179.222 176.870 0.355 0.000 1.074 160 L CA 1.275 56.124 54.840 0.015 0.000 0.745 160 L CB -0.564 41.203 42.059 -0.487 0.000 0.898 160 L HN 0.208 nan 8.230 nan 0.000 0.433 161 D N -0.139 120.418 120.400 0.260 0.000 2.144 161 D HA -0.160 4.482 4.640 0.004 0.000 0.199 161 D C 1.925 178.409 176.300 0.307 0.000 0.984 161 D CA 1.265 55.492 54.000 0.378 0.000 0.834 161 D CB 0.129 41.067 40.800 0.231 0.000 0.955 161 D HN 0.455 nan 8.370 nan 0.000 0.465 162 E N -0.909 119.426 120.200 0.225 0.000 2.434 162 E HA 0.130 4.483 4.350 0.004 0.000 0.207 162 E C 0.721 177.408 176.600 0.144 0.000 0.929 162 E CA 0.069 56.567 56.400 0.163 0.000 1.001 162 E CB 0.291 30.064 29.700 0.121 0.000 1.016 162 E HN 0.232 nan 8.360 nan 0.000 0.502 163 N N 0.052 118.852 118.700 0.168 0.000 2.159 163 N HA 0.230 4.972 4.740 0.004 0.000 0.217 163 N C -0.382 175.223 175.510 0.159 0.000 1.223 163 N CA 0.027 53.157 53.050 0.134 0.000 0.896 163 N CB 1.440 39.990 38.487 0.105 0.000 1.064 163 N HN -0.068 nan 8.380 nan 0.000 0.518 164 I N 1.069 121.784 120.570 0.242 0.000 2.436 164 I HA 0.455 4.628 4.170 0.004 0.000 0.289 164 I C -0.214 176.077 176.117 0.291 0.000 1.010 164 I CA -1.188 60.276 61.300 0.273 0.000 1.098 164 I CB 1.739 39.929 38.000 0.318 0.000 1.266 164 I HN -0.052 nan 8.210 nan 0.000 0.434 165 A N 3.983 126.908 122.820 0.175 0.000 2.498 165 A HA 0.071 4.393 4.320 0.004 0.000 0.239 165 A C 0.649 178.240 177.584 0.011 0.000 1.068 165 A CA 0.160 52.253 52.037 0.092 0.000 0.766 165 A CB -0.100 18.936 19.000 0.060 0.000 1.003 165 A HN 0.802 nan 8.150 nan 0.000 0.497 166 H N 0.748 119.540 119.070 -0.464 0.000 2.543 166 H HA -0.074 4.484 4.556 0.004 0.000 0.286 166 H C 1.241 176.483 175.328 -0.144 0.000 1.037 166 H CA 1.723 57.354 56.048 -0.695 0.000 1.250 166 H CB 0.167 29.495 29.762 -0.723 0.000 1.373 166 H HN 0.816 nan 8.280 nan 0.000 0.580 167 D N -0.966 119.475 120.400 0.068 0.000 2.349 167 D HA -0.044 4.598 4.640 0.004 0.000 0.214 167 D C 0.246 176.619 176.300 0.122 0.000 1.063 167 D CA -0.107 53.953 54.000 0.101 0.000 0.847 167 D CB 0.158 40.993 40.800 0.059 0.000 0.933 167 D HN 0.126 nan 8.370 nan 0.000 0.513 168 D N 1.076 121.564 120.400 0.147 0.000 2.339 168 D HA 0.096 4.738 4.640 0.004 0.000 0.245 168 D C -0.268 176.140 176.300 0.181 0.000 1.115 168 D CA 0.010 54.103 54.000 0.155 0.000 0.917 168 D CB 0.997 41.903 40.800 0.176 0.000 1.192 168 D HN -0.199 nan 8.370 nan 0.000 0.428 169 K N 3.376 123.860 120.400 0.140 0.000 2.478 169 K HA 0.376 4.699 4.320 0.004 0.000 0.236 169 K C -2.391 174.276 176.600 0.112 0.000 1.021 169 K CA -1.901 54.462 56.287 0.126 0.000 1.010 169 K CB 1.196 33.752 32.500 0.095 0.000 1.331 169 K HN 0.220 nan 8.250 nan 0.000 0.470 170 P HA 0.045 nan 4.420 nan 0.000 0.271 170 P C 0.232 177.577 177.300 0.076 0.000 1.218 170 P CA -0.169 62.993 63.100 0.104 0.000 0.780 170 P CB 0.747 32.499 31.700 0.087 0.000 0.901 171 G N 2.585 111.446 108.800 0.102 0.000 2.322 171 G HA2 0.527 4.489 3.960 0.004 0.000 0.309 171 G HA3 0.527 4.489 3.960 0.004 0.000 0.309 171 G C -0.887 173.992 174.900 -0.035 0.000 1.121 171 G CA -0.513 44.590 45.100 0.005 0.000 0.886 171 G HN 0.368 nan 8.290 nan 0.000 0.447 172 L N 1.824 122.923 121.223 -0.206 0.000 2.309 172 L HA 0.423 4.765 4.340 0.004 0.000 0.282 172 L C -0.961 175.630 176.870 -0.465 0.000 1.036 172 L CA -0.913 53.772 54.840 -0.257 0.000 0.806 172 L CB 1.565 43.443 42.059 -0.302 0.000 1.220 172 L HN 0.462 nan 8.230 nan 0.000 0.429 173 Y N 2.303 122.454 120.300 -0.248 0.000 2.326 173 Y HA 0.423 4.975 4.550 0.004 0.000 0.331 173 Y C -0.466 175.307 175.900 -0.212 0.000 0.962 173 Y CA -0.522 57.525 58.100 -0.087 0.000 1.167 173 Y CB 1.283 39.781 38.460 0.063 0.000 1.148 173 Y HN 0.270 nan 8.280 nan 0.000 0.463 174 F N 3.080 123.059 119.950 0.048 0.000 2.405 174 F HA 0.360 4.889 4.527 0.004 0.000 0.355 174 F C 0.355 176.139 175.800 -0.027 0.000 1.121 174 F CA -0.636 57.364 58.000 0.001 0.000 1.112 174 F CB 0.779 39.731 39.000 -0.080 0.000 1.126 174 F HN 0.434 nan 8.300 nan 0.000 0.481 175 H N 4.685 123.798 119.070 0.072 0.000 2.632 175 H HA 0.232 4.791 4.556 0.004 0.000 0.258 175 H C 0.211 175.206 175.328 -0.555 0.000 1.278 175 H CA -0.310 55.674 56.048 -0.107 0.000 1.352 175 H CB 0.591 30.340 29.762 -0.021 0.000 1.418 175 H HN 0.828 nan 8.280 nan 0.000 0.513 176 E N 0.945 120.940 120.200 -0.342 0.000 3.211 176 E HA -0.300 4.052 4.350 0.004 0.000 0.393 176 E C 1.375 177.908 176.600 -0.112 0.000 1.515 176 E CA 1.574 57.816 56.400 -0.262 0.000 1.385 176 E CB -0.667 28.832 29.700 -0.336 0.000 1.616 176 E HN 0.699 nan 8.360 nan 0.000 0.489 177 E N 1.748 121.894 120.200 -0.089 0.000 2.435 177 E HA -0.079 4.273 4.350 0.004 0.000 0.195 177 E C 0.510 177.119 176.600 0.015 0.000 1.029 177 E CA 0.487 56.886 56.400 -0.003 0.000 0.865 177 E CB -0.049 29.669 29.700 0.029 0.000 0.833 177 E HN 0.418 nan 8.360 nan 0.000 0.510 178 Y N 1.148 121.321 120.300 -0.212 0.000 2.301 178 Y HA 0.380 4.932 4.550 0.004 0.000 0.325 178 Y C -0.537 175.266 175.900 -0.163 0.000 1.203 178 Y CA -0.664 57.324 58.100 -0.187 0.000 1.255 178 Y CB 1.165 39.447 38.460 -0.296 0.000 1.232 178 Y HN -0.222 nan 8.280 nan 0.000 0.501 179 V N 5.708 125.032 119.914 -0.983 0.000 2.760 179 V HA 0.367 4.490 4.120 0.004 0.000 0.309 179 V C -0.918 174.618 176.094 -0.929 0.000 1.077 179 V CA -0.966 60.797 62.300 -0.895 0.000 0.910 179 V CB 1.726 33.001 31.823 -0.913 0.000 1.008 179 V HN 0.817 nan 8.190 nan 0.000 0.424 180 D N 2.468 122.510 120.400 -0.597 0.000 2.566 180 D HA 0.650 5.292 4.640 0.004 0.000 0.254 180 D C -1.177 175.100 176.300 -0.039 0.000 1.090 180 D CA -0.615 53.163 54.000 -0.371 0.000 1.034 180 D CB 2.586 42.893 40.800 -0.821 0.000 1.434 180 D HN 0.581 nan 8.370 nan 0.000 0.509 181 M N 1.440 121.057 119.600 0.027 0.000 2.393 181 M HA 0.523 5.005 4.480 0.004 0.000 0.299 181 M C -1.793 174.612 176.300 0.175 0.000 1.103 181 M CA -0.280 55.112 55.300 0.155 0.000 0.910 181 M CB 1.482 34.138 32.600 0.094 0.000 1.659 181 M HN 0.515 nan 8.290 nan 0.000 0.445 182 C N 2.892 122.379 119.300 0.313 0.000 3.275 182 C HA 0.450 4.913 4.460 0.004 0.000 0.340 182 C C 0.763 175.943 174.990 0.317 0.000 1.366 182 C CA -0.604 58.569 59.018 0.258 0.000 1.227 182 C CB 2.239 30.077 27.740 0.164 0.000 1.512 182 C HN 1.115 nan 8.230 nan 0.000 0.461 183 R N 1.612 122.234 120.500 0.203 0.000 2.161 183 R HA 0.319 4.662 4.340 0.004 0.000 0.213 183 R C 1.049 177.456 176.300 0.179 0.000 1.055 183 R CA 1.941 58.149 56.100 0.180 0.000 0.996 183 R CB -0.500 29.872 30.300 0.120 0.000 0.901 183 R HN 1.840 nan 8.270 nan 0.000 0.456 184 G N 0.907 109.748 108.800 0.069 0.000 2.645 184 G HA2 -0.290 3.673 3.960 0.004 0.000 0.239 184 G HA3 -0.290 3.673 3.960 0.004 0.000 0.239 184 G C -2.498 172.338 174.900 -0.107 0.000 1.331 184 G CA -0.282 44.740 45.100 -0.130 0.000 0.890 184 G HN 0.319 nan 8.290 nan 0.000 0.572 185 P HA 0.418 nan 4.420 nan 0.000 0.274 185 P C -0.195 176.800 177.300 -0.509 0.000 1.256 185 P CA -0.210 62.802 63.100 -0.147 0.000 0.795 185 P CB 0.502 32.154 31.700 -0.079 0.000 1.038 186 H N -1.542 117.420 119.070 -0.179 0.000 2.834 186 H HA 0.310 4.869 4.556 0.004 0.000 0.369 186 H C -0.280 174.979 175.328 -0.116 0.000 1.174 186 H CA -0.874 55.016 56.048 -0.264 0.000 1.165 186 H CB 1.750 31.225 29.762 -0.480 0.000 1.820 186 H HN 0.184 nan 8.280 nan 0.000 0.558 187 V N 0.723 120.633 119.914 -0.007 0.000 3.139 187 V HA 0.076 4.199 4.120 0.004 0.000 0.307 187 V C -1.739 174.380 176.094 0.042 0.000 1.095 187 V CA -0.883 61.385 62.300 -0.054 0.000 1.160 187 V CB 0.675 32.496 31.823 -0.004 0.000 1.003 187 V HN 0.697 nan 8.190 nan 0.000 0.489 188 P HA 0.069 nan 4.420 nan 0.000 0.235 188 P C 0.157 177.528 177.300 0.118 0.000 1.177 188 P CA 0.721 63.878 63.100 0.094 0.000 0.785 188 P CB 0.291 32.044 31.700 0.088 0.000 0.885 189 N N -0.520 118.282 118.700 0.170 0.000 2.504 189 N HA 0.144 4.886 4.740 0.004 0.000 0.268 189 N C 0.515 176.044 175.510 0.031 0.000 1.184 189 N CA -0.385 52.706 53.050 0.069 0.000 0.875 189 N CB 1.235 39.765 38.487 0.071 0.000 1.630 189 N HN -0.381 nan 8.380 nan 0.000 0.486 190 M N 2.051 121.525 119.600 -0.210 0.000 2.686 190 M HA -0.016 4.466 4.480 0.004 0.000 0.246 190 M C 1.750 177.991 176.300 -0.099 0.000 1.096 190 M CA 0.638 55.819 55.300 -0.199 0.000 1.076 190 M CB -1.164 31.125 32.600 -0.518 0.000 1.504 190 M HN 0.578 nan 8.290 nan 0.000 0.524 191 R N -0.933 119.441 120.500 -0.210 0.000 2.237 191 R HA -0.088 4.255 4.340 0.004 0.000 0.219 191 R C 1.163 177.043 176.300 -0.699 0.000 1.080 191 R CA 1.198 56.984 56.100 -0.524 0.000 0.995 191 R CB -0.801 29.198 30.300 -0.501 0.000 0.875 191 R HN 0.182 nan 8.270 nan 0.000 0.462 192 F N 0.384 120.185 119.950 -0.249 0.000 2.789 192 F HA 0.144 4.674 4.527 0.004 0.000 0.300 192 F C 0.793 176.506 175.800 -0.145 0.000 1.132 192 F CA -0.093 57.800 58.000 -0.178 0.000 1.404 192 F CB 0.519 39.460 39.000 -0.098 0.000 1.114 192 F HN 0.039 nan 8.300 nan 0.000 0.584 193 C N -0.630 118.687 119.300 0.029 0.000 2.534 193 C HA 0.221 4.683 4.460 0.004 0.000 0.285 193 C C 1.544 176.691 174.990 0.260 0.000 1.505 193 C CA -0.361 58.711 59.018 0.091 0.000 1.715 193 C CB -2.070 25.690 27.740 0.034 0.000 2.935 193 C HN 0.499 nan 8.230 nan 0.000 0.540 194 H N -1.208 117.766 119.070 -0.160 0.000 2.562 194 H HA 0.054 4.613 4.556 0.004 0.000 0.267 194 H C 0.038 175.093 175.328 -0.456 0.000 0.959 194 H CA 0.410 56.305 56.048 -0.255 0.000 1.204 194 H CB 0.373 29.852 29.762 -0.471 0.000 1.430 194 H HN 0.612 nan 8.280 nan 0.000 0.545 195 H N 0.706 119.700 119.070 -0.127 0.000 2.690 195 H HA 0.244 4.802 4.556 0.004 0.000 0.280 195 H C -0.971 173.768 175.328 -0.982 0.000 1.138 195 H CA -0.693 54.900 56.048 -0.759 0.000 1.241 195 H CB -0.017 29.083 29.762 -1.102 0.000 1.394 195 H HN 0.180 nan 8.280 nan 0.000 0.489 196 F N 0.011 119.643 119.950 -0.530 0.000 2.741 196 F HA 0.610 5.139 4.527 0.004 0.000 0.313 196 F C -1.918 173.993 175.800 0.186 0.000 1.153 196 F CA -1.460 56.436 58.000 -0.173 0.000 0.931 196 F CB 1.652 40.668 39.000 0.028 0.000 1.335 196 F HN 0.237 nan 8.300 nan 0.000 0.460 197 K N 1.456 122.186 120.400 0.550 0.000 2.562 197 K HA 0.657 4.979 4.320 0.004 0.000 0.267 197 K C -2.269 174.569 176.600 0.396 0.000 0.938 197 K CA -0.942 55.602 56.287 0.429 0.000 0.840 197 K CB 2.410 35.141 32.500 0.384 0.000 1.390 197 K HN 0.860 nan 8.250 nan 0.000 0.428 198 L N 3.342 124.755 121.223 0.316 0.000 2.357 198 L HA 0.414 4.757 4.340 0.004 0.000 0.273 198 L C 0.648 177.612 176.870 0.156 0.000 1.080 198 L CA -0.685 54.284 54.840 0.217 0.000 0.803 198 L CB 1.167 43.352 42.059 0.211 0.000 1.174 198 L HN 0.734 nan 8.230 nan 0.000 0.443 199 M N 1.128 120.797 119.600 0.115 0.000 2.371 199 M HA 0.331 4.814 4.480 0.004 0.000 0.183 199 M C -0.088 176.264 176.300 0.087 0.000 1.550 199 M CA -0.303 55.049 55.300 0.087 0.000 1.726 199 M CB 0.350 32.981 32.600 0.052 0.000 0.963 199 M HN 0.354 nan 8.290 nan 0.000 0.795 200 K N 0.700 121.153 120.400 0.090 0.000 2.210 200 K HA 0.510 4.833 4.320 0.004 0.000 0.236 200 K C -0.573 176.138 176.600 0.186 0.000 1.016 200 K CA -0.628 55.714 56.287 0.093 0.000 0.913 200 K CB 1.494 34.007 32.500 0.021 0.000 1.141 200 K HN 0.521 nan 8.250 nan 0.000 0.462 201 T N -2.310 112.319 114.554 0.125 0.000 2.908 201 T HA 0.822 5.174 4.350 0.004 0.000 0.290 201 T C -0.724 174.031 174.700 0.091 0.000 1.034 201 T CA -0.854 61.307 62.100 0.102 0.000 1.010 201 T CB 1.853 70.734 68.868 0.021 0.000 1.068 201 T HN 0.670 nan 8.240 nan 0.000 0.481 202 A N 0.644 123.499 122.820 0.058 0.000 2.567 202 A HA 0.983 5.305 4.320 0.004 0.000 0.289 202 A C -0.110 177.444 177.584 -0.049 0.000 1.177 202 A CA -0.659 51.395 52.037 0.028 0.000 0.694 202 A CB 1.121 20.190 19.000 0.116 0.000 1.292 202 A HN 1.438 nan 8.150 nan 0.000 0.425 203 G N -1.039 107.717 108.800 -0.073 0.000 2.416 203 G HA2 0.765 4.727 3.960 0.004 0.000 0.329 203 G HA3 0.765 4.727 3.960 0.004 0.000 0.329 203 G C -0.547 174.269 174.900 -0.141 0.000 1.173 203 G CA 0.081 45.106 45.100 -0.125 0.000 0.929 203 G HN 1.906 nan 8.290 nan 0.000 0.475 204 A N 1.199 123.930 122.820 -0.148 0.000 2.465 204 A HA 0.608 4.930 4.320 0.004 0.000 0.292 204 A C -1.431 176.140 177.584 -0.021 0.000 1.041 204 A CA -0.694 51.288 52.037 -0.091 0.000 0.718 204 A CB 0.890 19.852 19.000 -0.063 0.000 1.266 204 A HN 0.587 nan 8.150 nan 0.000 0.403 205 Y N 1.442 121.778 120.300 0.060 0.000 2.425 205 Y HA 0.143 4.695 4.550 0.004 0.000 0.331 205 Y C 0.886 176.892 175.900 0.177 0.000 1.157 205 Y CA 0.376 58.541 58.100 0.108 0.000 1.372 205 Y CB 0.650 39.152 38.460 0.071 0.000 1.253 205 Y HN 0.718 nan 8.280 nan 0.000 0.536 206 W N 6.077 127.519 121.300 0.237 0.000 2.347 206 W HA 0.040 4.702 4.660 0.004 0.000 0.333 206 W C 0.288 176.902 176.519 0.158 0.000 1.383 206 W CA -0.369 57.085 57.345 0.180 0.000 1.283 206 W CB 0.315 29.933 29.460 0.265 0.000 1.253 206 W HN 0.793 nan 8.180 nan 0.000 0.563 207 R N 3.328 123.511 120.500 -0.529 0.000 3.953 207 R HA -0.214 4.129 4.340 0.004 0.000 0.340 207 R C 1.081 177.257 176.300 -0.207 0.000 1.195 207 R CA 0.947 56.705 56.100 -0.571 0.000 0.929 207 R CB -2.118 27.707 30.300 -0.792 0.000 1.402 207 R HN 1.041 nan 8.270 nan 0.000 0.540 208 G N 0.522 109.298 108.800 -0.040 0.000 2.187 208 G HA2 -0.340 3.622 3.960 0.004 0.000 0.261 208 G HA3 -0.340 3.622 3.960 0.004 0.000 0.261 208 G C -0.277 174.618 174.900 -0.009 0.000 1.000 208 G CA 0.529 45.648 45.100 0.032 0.000 0.718 208 G HN 0.508 nan 8.290 nan 0.000 0.519 209 D N 0.218 120.583 120.400 -0.058 0.000 2.303 209 D HA 0.477 5.120 4.640 0.004 0.000 0.236 209 D C 1.705 177.774 176.300 -0.384 0.000 1.068 209 D CA 0.211 54.118 54.000 -0.155 0.000 0.830 209 D CB 1.097 41.826 40.800 -0.119 0.000 1.109 209 D HN 0.192 nan 8.370 nan 0.000 0.496 210 S N 3.040 118.383 115.700 -0.595 0.000 2.547 210 S HA -0.094 4.379 4.470 0.004 0.000 0.235 210 S C 1.084 175.315 174.600 -0.616 0.000 0.980 210 S CA 0.317 57.817 58.200 -1.166 0.000 0.941 210 S CB -0.011 62.781 63.200 -0.680 0.000 0.763 210 S HN 0.432 nan 8.310 nan 0.000 0.532 211 N N 1.986 120.505 118.700 -0.302 0.000 2.446 211 N HA 0.126 4.869 4.740 0.004 0.000 0.179 211 N C -0.052 175.435 175.510 -0.039 0.000 1.054 211 N CA 0.287 53.261 53.050 -0.127 0.000 0.905 211 N CB -0.210 38.234 38.487 -0.072 0.000 0.973 211 N HN 0.458 nan 8.380 nan 0.000 0.448 212 N N 0.994 119.681 118.700 -0.022 0.000 2.448 212 N HA 0.088 4.830 4.740 0.004 0.000 0.274 212 N C 0.237 175.929 175.510 0.302 0.000 1.239 212 N CA -0.299 52.859 53.050 0.180 0.000 0.982 212 N CB 1.024 39.694 38.487 0.306 0.000 1.199 212 N HN -0.052 nan 8.380 nan 0.000 0.576 213 K N 0.448 121.069 120.400 0.368 0.000 2.326 213 K HA 0.109 4.432 4.320 0.004 0.000 0.275 213 K C -0.257 176.573 176.600 0.383 0.000 1.018 213 K CA -0.365 56.123 56.287 0.334 0.000 0.962 213 K CB 0.415 33.069 32.500 0.256 0.000 0.953 213 K HN 0.357 nan 8.250 nan 0.000 0.475 214 M N 6.025 125.757 119.600 0.220 0.000 2.105 214 M HA 0.223 4.705 4.480 0.004 0.000 0.350 214 M C -1.433 174.847 176.300 -0.033 0.000 1.308 214 M CA 0.059 55.328 55.300 -0.051 0.000 1.108 214 M CB 0.110 32.563 32.600 -0.245 0.000 1.622 214 M HN 0.467 nan 8.290 nan 0.000 0.468 215 L N 3.720 124.924 121.223 -0.031 0.000 2.400 215 L HA 0.484 4.826 4.340 0.004 0.000 0.264 215 L C 0.114 176.927 176.870 -0.096 0.000 1.061 215 L CA -0.924 53.874 54.840 -0.069 0.000 0.799 215 L CB 0.981 42.998 42.059 -0.071 0.000 1.240 215 L HN 0.557 nan 8.230 nan 0.000 0.461 216 Q N 0.932 120.669 119.800 -0.105 0.000 2.307 216 Q HA 0.394 4.737 4.340 0.004 0.000 0.262 216 Q C -0.868 175.074 176.000 -0.096 0.000 0.961 216 Q CA -0.534 55.207 55.803 -0.105 0.000 0.882 216 Q CB 2.407 31.076 28.738 -0.116 0.000 1.264 216 Q HN 0.319 nan 8.270 nan 0.000 0.446 217 R N 3.550 123.974 120.500 -0.128 0.000 2.255 217 R HA 0.416 4.759 4.340 0.004 0.000 0.326 217 R C -1.055 175.117 176.300 -0.213 0.000 0.986 217 R CA -0.278 55.691 56.100 -0.218 0.000 0.847 217 R CB 0.522 30.560 30.300 -0.437 0.000 1.111 217 R HN 0.588 nan 8.270 nan 0.000 0.452 218 I N 5.531 126.026 120.570 -0.124 0.000 2.330 218 I HA 0.236 4.408 4.170 0.004 0.000 0.289 218 I C -0.737 175.334 176.117 -0.075 0.000 1.001 218 I CA -0.804 60.475 61.300 -0.035 0.000 1.193 218 I CB 0.923 38.957 38.000 0.056 0.000 1.345 218 I HN 0.549 nan 8.210 nan 0.000 0.461 219 Y N 4.128 124.428 120.300 0.001 0.000 2.320 219 Y HA 0.709 5.261 4.550 0.003 0.000 0.324 219 Y C 0.875 176.630 175.900 -0.242 0.000 1.190 219 Y CA -0.220 57.825 58.100 -0.092 0.000 1.215 219 Y CB 1.873 40.288 38.460 -0.076 0.000 1.221 219 Y HN 0.594 nan 8.280 nan 0.000 0.486 220 G N 0.026 108.548 108.800 -0.463 0.000 2.708 220 G HA2 0.620 4.582 3.960 0.004 0.000 0.289 220 G HA3 0.620 4.582 3.960 0.004 0.000 0.289 220 G C -1.371 173.205 174.900 -0.540 0.000 1.416 220 G CA -0.948 43.773 45.100 -0.631 0.000 0.829 220 G HN 0.605 nan 8.290 nan 0.000 0.480 221 T N -2.746 111.810 114.554 0.004 0.000 2.906 221 T HA 0.895 5.247 4.350 0.004 0.000 0.295 221 T C -0.420 174.658 174.700 0.630 0.000 1.075 221 T CA -0.261 62.017 62.100 0.296 0.000 1.005 221 T CB 2.005 71.061 68.868 0.313 0.000 1.136 221 T HN 2.047 nan 8.240 nan 0.000 0.498 222 A N 1.013 124.225 122.820 0.653 0.000 2.594 222 A HA 0.892 5.215 4.320 0.004 0.000 0.295 222 A C -1.836 176.110 177.584 0.604 0.000 1.071 222 A CA -1.242 51.120 52.037 0.541 0.000 0.685 222 A CB 1.097 20.337 19.000 0.400 0.000 1.285 222 A HN 1.326 nan 8.150 nan 0.000 0.405 223 W N -0.435 121.026 121.300 0.268 0.000 3.018 223 W HA 0.797 5.459 4.660 0.003 0.000 0.352 223 W C 0.122 176.779 176.519 0.230 0.000 1.230 223 W CA -0.480 56.982 57.345 0.196 0.000 1.162 223 W CB 0.760 30.303 29.460 0.138 0.000 1.483 223 W HN 1.128 nan 8.180 nan 0.000 0.584 224 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 52.191 52.037 0.256 0.000 0.836 224 A CB 0.000 19.129 19.000 0.216 0.000 0.831 224 A HN 0.000 nan 8.150 nan 0.000 0.486