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 2wue_1_B DATA FIRST_RESID 7 DATA SEQUENCE LTFESTSRFA EVDVDGPLKL HYHEAGVGND QTVVLLHGGG PGAASWTNFS DATA SEQUENCE RNIAVLARHF HVLAVDQPGY GHSDKRAEHG QFNRYAAMAL KGLFDQLGLG DATA SEQUENCE RVPLVGNALG GGTAVRFALD YPARAGRLVL MGPGGLSINL FAPDPTEGVK DATA SEQUENCE RLSKFSVAPT RENLEAFLRV MVYDKNLITP ELVDQRFALA STPESLTATR DATA SEQUENCE AMGKSFAGAD FEAGMMWREV YRLRQPVLLI WGREDRVNPL DGALVALKTI DATA SEQUENCE PRAQLHVFGQ CGHWVQVEKF DEFNKLTIEF LG 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 177.012 176.870 0.237 0.000 1.165 7 L CA 0.000 54.937 54.840 0.162 0.000 0.813 7 L CB 0.000 42.180 42.059 0.201 0.000 0.961 8 T N -2.085 112.545 114.554 0.126 0.000 2.887 8 T HA 0.460 4.810 4.350 0.001 0.000 0.292 8 T C 0.545 174.979 174.700 -0.444 0.000 1.087 8 T CA -0.637 61.484 62.100 0.036 0.000 1.009 8 T CB 1.780 70.664 68.868 0.026 0.000 1.203 8 T HN 0.386 nan 8.240 nan 0.000 0.518 9 F N 1.443 120.826 119.950 -0.945 0.000 2.091 9 F HA -0.097 4.431 4.527 0.001 0.000 0.299 9 F C 2.153 177.643 175.800 -0.517 0.000 1.103 9 F CA 1.929 59.155 58.000 -1.290 0.000 1.228 9 F CB -0.135 38.271 39.000 -0.990 0.000 0.984 9 F HN 0.706 nan 8.300 nan 0.000 0.477 10 E N -0.007 120.183 120.200 -0.017 0.000 2.072 10 E HA -0.151 4.199 4.350 0.001 0.000 0.190 10 E C 2.389 178.947 176.600 -0.070 0.000 0.982 10 E CA 1.452 57.870 56.400 0.030 0.000 0.803 10 E CB -0.461 29.276 29.700 0.062 0.000 0.755 10 E HN 0.475 nan 8.360 nan 0.000 0.453 11 S N -0.258 115.394 115.700 -0.080 0.000 2.447 11 S HA -0.118 4.353 4.470 0.001 0.000 0.233 11 S C 1.958 176.503 174.600 -0.092 0.000 1.006 11 S CA 1.384 59.549 58.200 -0.059 0.000 0.957 11 S CB -0.559 62.630 63.200 -0.020 0.000 0.773 11 S HN 0.369 nan 8.310 nan 0.000 0.507 12 T N -1.662 112.796 114.554 -0.159 0.000 3.040 12 T HA 0.280 4.630 4.350 0.001 0.000 0.250 12 T C 0.686 175.173 174.700 -0.354 0.000 1.058 12 T CA 0.108 62.114 62.100 -0.157 0.000 0.988 12 T CB -0.161 68.691 68.868 -0.027 0.000 0.993 12 T HN 0.255 nan 8.240 nan 0.000 0.519 13 S N 2.061 117.487 115.700 -0.456 0.000 2.525 13 S HA 0.344 4.814 4.470 0.001 0.000 0.285 13 S C -0.194 174.038 174.600 -0.613 0.000 1.283 13 S CA -0.463 57.333 58.200 -0.674 0.000 1.072 13 S CB -0.057 62.949 63.200 -0.324 0.000 0.867 13 S HN 0.383 nan 8.310 nan 0.000 0.492 14 R N 2.845 122.711 120.500 -1.056 0.000 2.808 14 R HA 0.545 4.885 4.340 0.001 0.000 0.272 14 R C -1.573 174.112 176.300 -1.026 0.000 0.995 14 R CA -0.497 55.029 56.100 -0.956 0.000 0.917 14 R CB 1.075 30.541 30.300 -1.389 0.000 1.217 14 R HN 0.587 nan 8.270 nan 0.000 0.471 15 F N -0.278 119.502 119.950 -0.285 0.000 2.588 15 F HA 0.761 5.289 4.527 0.000 0.000 0.314 15 F C -0.347 175.527 175.800 0.123 0.000 1.069 15 F CA -0.679 57.316 58.000 -0.008 0.000 0.931 15 F CB 2.517 41.548 39.000 0.051 0.000 1.260 15 F HN 0.648 nan 8.300 nan 0.000 0.465 16 A N 1.595 124.648 122.820 0.388 0.000 2.517 16 A HA 0.576 4.896 4.320 0.001 0.000 0.297 16 A C -1.574 176.130 177.584 0.200 0.000 1.050 16 A CA -0.630 51.567 52.037 0.266 0.000 0.694 16 A CB 1.654 20.803 19.000 0.248 0.000 1.277 16 A HN 0.730 nan 8.150 nan 0.000 0.400 17 E N 1.193 121.476 120.200 0.137 0.000 2.156 17 E HA 0.576 4.926 4.350 0.001 0.000 0.279 17 E C -0.529 176.115 176.600 0.073 0.000 0.965 17 E CA -0.539 55.924 56.400 0.104 0.000 0.789 17 E CB 1.426 31.174 29.700 0.081 0.000 1.098 17 E HN 0.866 nan 8.360 nan 0.000 0.397 18 V N 0.850 120.801 119.914 0.063 0.000 3.126 18 V HA 0.536 4.656 4.120 0.001 0.000 0.314 18 V C -0.700 175.417 176.094 0.039 0.000 1.138 18 V CA -1.025 61.299 62.300 0.039 0.000 1.034 18 V CB 1.955 33.790 31.823 0.019 0.000 1.075 18 V HN 0.619 nan 8.190 nan 0.000 0.442 19 D N 1.008 121.425 120.400 0.028 0.000 2.412 19 D HA 0.557 5.197 4.640 0.001 0.000 0.224 19 D C -0.713 175.609 176.300 0.037 0.000 1.093 19 D CA -0.096 53.925 54.000 0.034 0.000 0.850 19 D CB 1.169 41.985 40.800 0.027 0.000 1.046 19 D HN 0.563 nan 8.370 nan 0.000 0.507 20 V N 4.203 124.154 119.914 0.061 0.000 2.383 20 V HA 0.233 4.354 4.120 0.001 0.000 0.264 20 V C -0.353 175.804 176.094 0.106 0.000 1.001 20 V CA -0.839 61.513 62.300 0.087 0.000 0.828 20 V CB 0.940 32.830 31.823 0.112 0.000 1.069 20 V HN 0.598 nan 8.190 nan 0.000 0.451 21 D N 2.494 122.939 120.400 0.075 0.000 2.800 21 D HA -0.100 4.541 4.640 0.001 0.000 0.232 21 D C 0.680 177.018 176.300 0.063 0.000 1.137 21 D CA 1.980 56.019 54.000 0.065 0.000 0.718 21 D CB -0.887 39.956 40.800 0.072 0.000 1.084 21 D HN 1.401 nan 8.370 nan 0.000 0.432 22 G N -1.653 107.182 108.800 0.058 0.000 2.423 22 G HA2 0.096 4.056 3.960 0.001 0.000 0.684 22 G HA3 0.096 4.056 3.960 0.001 0.000 0.684 22 G C -2.981 171.957 174.900 0.063 0.000 1.309 22 G CA -0.804 44.329 45.100 0.055 0.000 0.950 22 G HN 0.041 nan 8.290 nan 0.000 0.587 23 P HA 0.474 nan 4.420 nan 0.000 0.266 23 P C -0.396 176.954 177.300 0.082 0.000 1.195 23 P CA -0.005 63.133 63.100 0.062 0.000 0.768 23 P CB 0.944 32.676 31.700 0.052 0.000 0.838 24 L N 2.400 123.675 121.223 0.087 0.000 2.528 24 L HA 0.486 4.826 4.340 0.001 0.000 0.267 24 L C -0.818 176.121 176.870 0.114 0.000 0.961 24 L CA -0.834 54.070 54.840 0.107 0.000 0.866 24 L CB 1.827 43.947 42.059 0.101 0.000 1.248 24 L HN -0.011 nan 8.230 nan 0.000 0.404 25 K N 4.276 124.761 120.400 0.142 0.000 2.234 25 K HA 0.703 5.024 4.320 0.001 0.000 0.282 25 K C -1.414 175.332 176.600 0.242 0.000 1.039 25 K CA 0.008 56.411 56.287 0.195 0.000 0.928 25 K CB 0.746 33.363 32.500 0.195 0.000 1.039 25 K HN 0.676 nan 8.250 nan 0.000 0.470 26 L N 3.818 125.204 121.223 0.272 0.000 2.365 26 L HA 0.402 4.743 4.340 0.001 0.000 0.273 26 L C -0.144 176.904 176.870 0.297 0.000 1.000 26 L CA -0.948 54.045 54.840 0.254 0.000 0.819 26 L CB 1.715 43.867 42.059 0.155 0.000 1.284 26 L HN 0.662 nan 8.230 nan 0.000 0.418 27 H N 3.277 122.399 119.070 0.087 0.000 2.479 27 H HA 0.540 5.096 4.556 0.001 0.000 0.335 27 H C -1.643 173.613 175.328 -0.120 0.000 1.142 27 H CA -0.345 55.512 56.048 -0.317 0.000 1.234 27 H CB 1.945 31.480 29.762 -0.379 0.000 1.503 27 H HN 0.608 nan 8.280 nan 0.000 0.510 28 Y N 0.914 120.480 120.300 -1.224 0.000 2.713 28 Y HA 0.384 4.934 4.550 0.000 0.000 0.335 28 Y C -1.793 173.464 175.900 -1.071 0.000 1.222 28 Y CA -1.127 56.479 58.100 -0.822 0.000 1.061 28 Y CB 1.180 39.419 38.460 -0.368 0.000 1.314 28 Y HN 0.525 nan 8.280 nan 0.000 0.453 29 H N 1.323 120.194 119.070 -0.333 0.000 2.495 29 H HA 0.417 4.973 4.556 0.000 0.000 0.348 29 H C -1.367 173.908 175.328 -0.088 0.000 1.113 29 H CA -0.809 55.051 56.048 -0.313 0.000 1.195 29 H CB 2.600 32.276 29.762 -0.144 0.000 1.521 29 H HN 0.837 nan 8.280 nan 0.000 0.509 30 E N 1.953 122.139 120.200 -0.023 0.000 2.222 30 E HA 0.660 5.011 4.350 0.001 0.000 0.267 30 E C -1.576 175.052 176.600 0.047 0.000 0.884 30 E CA -0.876 55.538 56.400 0.023 0.000 0.764 30 E CB 1.711 31.449 29.700 0.062 0.000 1.169 30 E HN 0.768 nan 8.360 nan 0.000 0.413 31 A N 1.946 124.798 122.820 0.053 0.000 2.588 31 A HA 0.693 5.013 4.320 0.001 0.000 0.290 31 A C 0.350 178.016 177.584 0.137 0.000 1.136 31 A CA -0.217 51.876 52.037 0.094 0.000 0.681 31 A CB 1.014 20.072 19.000 0.097 0.000 1.282 31 A HN 1.134 nan 8.150 nan 0.000 0.421 32 G N -0.992 107.884 108.800 0.127 0.000 2.179 32 G HA2 -0.040 3.920 3.960 0.001 0.000 0.257 32 G HA3 -0.040 3.920 3.960 0.001 0.000 0.257 32 G C 0.322 175.337 174.900 0.191 0.000 1.010 32 G CA 0.201 45.381 45.100 0.134 0.000 0.736 32 G HN 1.635 nan 8.290 nan 0.000 0.513 33 V N -0.236 119.793 119.914 0.191 0.000 2.694 33 V HA 0.396 4.516 4.120 0.001 0.000 0.306 33 V C 1.889 177.972 176.094 -0.018 0.000 1.054 33 V CA 1.841 64.180 62.300 0.065 0.000 1.161 33 V CB 0.814 32.657 31.823 0.032 0.000 0.916 33 V HN 2.011 nan 8.190 nan 0.000 0.490 34 G N 3.585 112.329 108.800 -0.094 0.000 2.179 34 G HA2 -0.200 3.760 3.960 0.001 0.000 0.220 34 G HA3 -0.200 3.760 3.960 0.001 0.000 0.220 34 G C 0.097 174.971 174.900 -0.043 0.000 0.990 34 G CA -0.127 44.934 45.100 -0.065 0.000 0.646 34 G HN 0.612 nan 8.290 nan 0.000 0.517 35 N N 0.846 119.539 118.700 -0.012 0.000 2.498 35 N HA 0.398 5.139 4.740 0.001 0.000 0.287 35 N C 0.495 176.022 175.510 0.030 0.000 1.097 35 N CA -0.483 52.578 53.050 0.018 0.000 0.973 35 N CB 1.350 39.877 38.487 0.067 0.000 1.153 35 N HN -0.012 nan 8.380 nan 0.000 0.472 36 D N 0.447 120.863 120.400 0.027 0.000 2.178 36 D HA -0.114 4.526 4.640 0.001 0.000 0.202 36 D C 0.372 176.715 176.300 0.071 0.000 0.974 36 D CA 1.335 55.352 54.000 0.028 0.000 0.841 36 D CB 0.348 41.158 40.800 0.018 0.000 0.953 36 D HN 0.529 nan 8.370 nan 0.000 0.478 37 Q N 0.338 120.227 119.800 0.148 0.000 2.325 37 Q HA 0.257 4.597 4.340 0.001 0.000 0.262 37 Q C -1.020 175.107 176.000 0.211 0.000 0.968 37 Q CA -0.312 55.601 55.803 0.183 0.000 0.877 37 Q CB 1.237 30.131 28.738 0.258 0.000 1.253 37 Q HN -0.158 nan 8.270 nan 0.000 0.448 38 T N 3.009 117.629 114.554 0.109 0.000 2.856 38 T HA 0.428 4.779 4.350 0.001 0.000 0.292 38 T C -0.669 173.978 174.700 -0.088 0.000 0.980 38 T CA -0.465 61.671 62.100 0.061 0.000 1.091 38 T CB 0.756 69.652 68.868 0.047 0.000 0.936 38 T HN 0.478 nan 8.240 nan 0.000 0.503 39 V N 1.512 121.330 119.914 -0.160 0.000 2.638 39 V HA 0.805 4.926 4.120 0.001 0.000 0.306 39 V C -0.582 175.370 176.094 -0.237 0.000 1.052 39 V CA -0.912 61.239 62.300 -0.249 0.000 0.885 39 V CB 1.683 33.253 31.823 -0.421 0.000 0.999 39 V HN 0.567 nan 8.190 nan 0.000 0.424 40 V N 5.867 125.654 119.914 -0.212 0.000 2.472 40 V HA 0.550 4.671 4.120 0.001 0.000 0.290 40 V C 0.012 175.985 176.094 -0.203 0.000 1.037 40 V CA -0.506 61.674 62.300 -0.201 0.000 0.908 40 V CB 1.529 33.259 31.823 -0.155 0.000 0.985 40 V HN 0.832 nan 8.190 nan 0.000 0.454 41 L N 5.656 126.746 121.223 -0.220 0.000 2.341 41 L HA 0.620 4.960 4.340 0.001 0.000 0.278 41 L C -0.881 175.940 176.870 -0.081 0.000 1.005 41 L CA -0.544 54.114 54.840 -0.302 0.000 0.818 41 L CB 1.738 43.365 42.059 -0.720 0.000 1.259 41 L HN 0.398 nan 8.230 nan 0.000 0.418 42 L N 3.086 124.322 121.223 0.022 0.000 2.318 42 L HA 0.370 4.710 4.340 0.001 0.000 0.277 42 L C -0.037 176.944 176.870 0.186 0.000 1.008 42 L CA -0.892 53.982 54.840 0.057 0.000 0.846 42 L CB 1.101 43.129 42.059 -0.051 0.000 1.220 42 L HN 0.658 nan 8.230 nan 0.000 0.423 43 H N 1.121 120.358 119.070 0.278 0.000 2.703 43 H HA 0.514 5.070 4.556 0.001 0.000 0.377 43 H C 0.582 175.838 175.328 -0.121 0.000 1.392 43 H CA -0.171 55.879 56.048 0.004 0.000 1.458 43 H CB 0.429 30.135 29.762 -0.092 0.000 1.529 43 H HN 0.529 nan 8.280 nan 0.000 0.619 44 G N -1.581 107.193 108.800 -0.043 0.000 2.621 44 G HA2 0.389 4.349 3.960 0.001 0.000 0.271 44 G HA3 0.389 4.349 3.960 0.001 0.000 0.271 44 G C 0.564 175.481 174.900 0.029 0.000 1.236 44 G CA -0.670 44.420 45.100 -0.017 0.000 0.958 44 G HN 0.966 nan 8.290 nan 0.000 0.512 45 G N -0.939 107.900 108.800 0.065 0.000 3.805 45 G HA2 0.496 4.456 3.960 0.001 0.000 0.290 45 G HA3 0.496 4.456 3.960 0.001 0.000 0.290 45 G C 0.616 175.704 174.900 0.313 0.000 1.077 45 G CA 0.364 45.504 45.100 0.066 0.000 0.852 45 G HN 0.853 nan 8.290 nan 0.000 0.531 46 G N 0.583 109.606 108.800 0.371 0.000 2.569 46 G HA2 0.477 4.437 3.960 0.001 0.000 0.249 46 G HA3 0.477 4.437 3.960 0.001 0.000 0.249 46 G C -2.586 172.474 174.900 0.268 0.000 1.216 46 G CA -0.985 44.341 45.100 0.377 0.000 0.845 46 G HN 0.042 nan 8.290 nan 0.000 0.568 47 P HA 0.219 nan 4.420 nan 0.000 0.267 47 P C 0.942 178.294 177.300 0.087 0.000 1.205 47 P CA 1.334 64.459 63.100 0.042 0.000 0.765 47 P CB 1.093 32.727 31.700 -0.111 0.000 0.828 48 G N 1.737 110.616 108.800 0.131 0.000 2.195 48 G HA2 -0.169 3.791 3.960 0.001 0.000 0.246 48 G HA3 -0.169 3.791 3.960 0.001 0.000 0.246 48 G C 0.429 175.412 174.900 0.140 0.000 0.984 48 G CA 0.000 45.172 45.100 0.120 0.000 0.633 48 G HN 0.845 nan 8.290 nan 0.000 0.525 49 A N -0.099 122.837 122.820 0.193 0.000 2.351 49 A HA 1.006 5.327 4.320 0.001 0.000 0.257 49 A C 0.626 178.205 177.584 -0.008 0.000 1.087 49 A CA 1.104 53.194 52.037 0.089 0.000 0.798 49 A CB 0.979 20.042 19.000 0.105 0.000 1.033 49 A HN 2.281 nan 8.150 nan 0.000 0.488 50 A N 0.320 123.000 122.820 -0.233 0.000 2.581 50 A HA 0.616 4.937 4.320 0.001 0.000 0.290 50 A C 0.901 178.270 177.584 -0.359 0.000 1.119 50 A CA 0.268 52.072 52.037 -0.389 0.000 0.670 50 A CB -0.113 18.911 19.000 0.040 0.000 1.280 50 A HN 0.966 nan 8.150 nan 0.000 0.425 51 S N -0.530 115.096 115.700 -0.123 0.000 2.359 51 S HA -0.162 4.308 4.470 0.001 0.000 0.224 51 S C 1.558 176.231 174.600 0.121 0.000 1.035 51 S CA 1.797 60.113 58.200 0.193 0.000 1.018 51 S CB -0.368 63.067 63.200 0.391 0.000 0.876 51 S HN 0.698 nan 8.310 nan 0.000 0.448 52 W N 2.433 123.641 121.300 -0.153 0.000 2.358 52 W HA -0.201 4.459 4.660 0.000 0.000 0.303 52 W C 2.406 178.845 176.519 -0.134 0.000 1.208 52 W CA 1.921 59.117 57.345 -0.249 0.000 1.274 52 W CB -0.493 28.858 29.460 -0.182 0.000 1.138 52 W HN 0.480 nan 8.180 nan 0.000 0.515 53 T N -2.807 111.706 114.554 -0.069 0.000 2.978 53 T HA -0.115 4.235 4.350 0.001 0.000 0.262 53 T C 1.645 176.102 174.700 -0.406 0.000 1.063 53 T CA 1.014 62.977 62.100 -0.227 0.000 1.140 53 T CB -0.823 67.974 68.868 -0.119 0.000 0.886 53 T HN 0.152 nan 8.240 nan 0.000 0.470 54 N N 0.333 118.764 118.700 -0.449 0.000 2.166 54 N HA -0.031 4.709 4.740 0.001 0.000 0.186 54 N C -0.095 174.908 175.510 -0.845 0.000 1.019 54 N CA 1.050 53.654 53.050 -0.742 0.000 0.856 54 N CB -0.049 37.955 38.487 -0.805 0.000 0.993 54 N HN 0.375 nan 8.380 nan 0.000 0.426 55 F N 0.022 119.783 119.950 -0.316 0.000 2.855 55 F HA 0.239 4.767 4.527 0.001 0.000 0.317 55 F C 1.746 177.295 175.800 -0.417 0.000 1.169 55 F CA -0.508 57.316 58.000 -0.293 0.000 1.299 55 F CB 0.175 39.066 39.000 -0.181 0.000 0.962 55 F HN -0.060 nan 8.300 nan 0.000 0.506 56 S N -0.049 115.400 115.700 -0.418 0.000 2.368 56 S HA -0.142 4.328 4.470 0.001 0.000 0.224 56 S C 1.888 176.255 174.600 -0.389 0.000 1.029 56 S CA 0.717 58.571 58.200 -0.576 0.000 0.988 56 S CB -0.294 62.558 63.200 -0.579 0.000 0.838 56 S HN 0.402 nan 8.310 nan 0.000 0.462 57 R N 1.708 122.013 120.500 -0.324 0.000 2.339 57 R HA 0.172 4.513 4.340 0.001 0.000 0.199 57 R C 0.386 176.607 176.300 -0.132 0.000 1.018 57 R CA 0.975 56.862 56.100 -0.356 0.000 1.036 57 R CB -0.443 29.570 30.300 -0.479 0.000 0.899 57 R HN 0.648 nan 8.270 nan 0.000 0.473 58 N N -0.535 118.142 118.700 -0.040 0.000 2.428 58 N HA 0.133 4.874 4.740 0.001 0.000 0.249 58 N C 1.508 177.036 175.510 0.030 0.000 1.092 58 N CA -0.290 52.819 53.050 0.097 0.000 0.833 58 N CB 0.142 38.804 38.487 0.293 0.000 1.575 58 N HN -0.090 nan 8.380 nan 0.000 0.476 59 I N 1.749 122.290 120.570 -0.047 0.000 2.151 59 I HA -0.294 3.876 4.170 0.001 0.000 0.243 59 I C 2.372 178.481 176.117 -0.014 0.000 1.080 59 I CA 1.637 62.901 61.300 -0.060 0.000 1.339 59 I CB -0.456 37.467 38.000 -0.128 0.000 1.039 59 I HN 0.223 nan 8.210 nan 0.000 0.409 60 A N 0.227 123.021 122.820 -0.043 0.000 1.972 60 A HA -0.120 4.201 4.320 0.001 0.000 0.219 60 A C 2.414 180.019 177.584 0.034 0.000 1.169 60 A CA 1.548 53.587 52.037 0.002 0.000 0.635 60 A CB -0.760 18.228 19.000 -0.020 0.000 0.810 60 A HN 0.277 nan 8.150 nan 0.000 0.446 61 V N -0.121 119.822 119.914 0.048 0.000 2.379 61 V HA -0.175 3.945 4.120 0.001 0.000 0.245 61 V C 2.465 178.649 176.094 0.151 0.000 1.044 61 V CA 1.707 64.065 62.300 0.096 0.000 1.036 61 V CB -0.625 31.265 31.823 0.111 0.000 0.664 61 V HN 0.565 nan 8.190 nan 0.000 0.453 62 L N 0.236 121.544 121.223 0.141 0.000 2.201 62 L HA -0.066 4.274 4.340 0.001 0.000 0.212 62 L C 2.581 179.590 176.870 0.232 0.000 1.105 62 L CA 1.157 56.133 54.840 0.227 0.000 0.775 62 L CB -0.680 41.492 42.059 0.189 0.000 0.913 62 L HN 0.350 nan 8.230 nan 0.000 0.440 63 A N 0.246 123.145 122.820 0.131 0.000 2.067 63 A HA -0.149 4.171 4.320 0.001 0.000 0.219 63 A C 2.304 179.904 177.584 0.026 0.000 1.158 63 A CA 0.991 53.084 52.037 0.093 0.000 0.661 63 A CB -0.376 18.666 19.000 0.070 0.000 0.801 63 A HN 0.346 nan 8.150 nan 0.000 0.452 64 R N -1.512 118.982 120.500 -0.011 0.000 2.189 64 R HA -0.064 4.276 4.340 0.001 0.000 0.223 64 R C 1.247 177.285 176.300 -0.437 0.000 1.092 64 R CA 1.529 57.508 56.100 -0.202 0.000 0.989 64 R CB -0.203 29.941 30.300 -0.261 0.000 0.876 64 R HN 0.742 nan 8.270 nan 0.000 0.457 65 H N -2.481 116.418 119.070 -0.286 0.000 2.927 65 H HA 0.246 4.803 4.556 0.000 0.000 0.255 65 H C -0.451 174.428 175.328 -0.748 0.000 0.974 65 H CA 0.130 55.800 56.048 -0.629 0.000 1.199 65 H CB 0.621 29.761 29.762 -1.037 0.000 1.447 65 H HN -0.082 nan 8.280 nan 0.000 0.467 66 F N -0.747 119.271 119.950 0.113 0.000 2.620 66 F HA 0.229 4.756 4.527 0.000 0.000 0.320 66 F C 0.202 176.052 175.800 0.082 0.000 1.069 66 F CA -1.278 56.766 58.000 0.073 0.000 0.953 66 F CB 1.018 40.037 39.000 0.032 0.000 1.322 66 F HN 0.039 nan 8.300 nan 0.000 0.479 67 H N 2.162 121.342 119.070 0.184 0.000 3.067 67 H HA 0.417 4.973 4.556 0.001 0.000 0.265 67 H C -1.192 174.175 175.328 0.065 0.000 1.234 67 H CA -0.235 55.863 56.048 0.083 0.000 1.452 67 H CB 0.293 30.077 29.762 0.037 0.000 1.527 67 H HN 0.344 nan 8.280 nan 0.000 0.486 68 V N 7.629 127.470 119.914 -0.121 0.000 2.498 68 V HA 0.134 4.254 4.120 0.001 0.000 0.279 68 V C 0.365 176.295 176.094 -0.272 0.000 1.048 68 V CA -0.470 61.730 62.300 -0.168 0.000 0.967 68 V CB 1.370 33.166 31.823 -0.046 0.000 0.988 68 V HN 0.646 nan 8.190 nan 0.000 0.473 69 L N 4.917 125.981 121.223 -0.265 0.000 2.345 69 L HA 0.688 5.028 4.340 0.001 0.000 0.274 69 L C 0.126 176.927 176.870 -0.116 0.000 0.999 69 L CA -0.411 54.315 54.840 -0.190 0.000 0.849 69 L CB 1.550 43.421 42.059 -0.314 0.000 1.220 69 L HN 0.706 nan 8.230 nan 0.000 0.422 70 A N 4.200 127.026 122.820 0.009 0.000 2.253 70 A HA 0.694 5.014 4.320 0.001 0.000 0.316 70 A C -0.378 177.304 177.584 0.163 0.000 1.327 70 A CA -0.431 51.643 52.037 0.062 0.000 0.917 70 A CB 0.766 19.835 19.000 0.115 0.000 1.162 70 A HN 0.385 nan 8.150 nan 0.000 0.535 71 V N 3.130 123.116 119.914 0.121 0.000 2.394 71 V HA 0.198 4.318 4.120 0.001 0.000 0.282 71 V C -0.420 175.839 176.094 0.276 0.000 1.031 71 V CA -0.803 61.577 62.300 0.133 0.000 0.881 71 V CB 1.411 33.227 31.823 -0.012 0.000 0.982 71 V HN 0.797 nan 8.190 nan 0.000 0.451 72 D N 4.049 124.633 120.400 0.307 0.000 2.358 72 D HA 0.187 4.827 4.640 0.001 0.000 0.258 72 D C 0.369 176.917 176.300 0.414 0.000 1.223 72 D CA 0.305 54.579 54.000 0.457 0.000 0.886 72 D CB 0.645 41.689 40.800 0.407 0.000 1.120 72 D HN 0.554 nan 8.370 nan 0.000 0.482 73 Q N 2.771 122.872 119.800 0.502 0.000 2.421 73 Q HA 0.189 4.530 4.340 0.001 0.000 0.255 73 Q C -2.057 174.213 176.000 0.450 0.000 1.013 73 Q CA -1.504 54.475 55.803 0.294 0.000 0.895 73 Q CB 0.323 29.166 28.738 0.175 0.000 1.271 73 Q HN 0.174 nan 8.270 nan 0.000 0.460 74 P HA -0.134 nan 4.420 nan 0.000 0.261 74 P C 0.433 178.065 177.300 0.553 0.000 1.173 74 P CA 1.431 64.673 63.100 0.235 0.000 0.760 74 P CB 0.245 31.823 31.700 -0.202 0.000 0.783 75 G N 1.034 110.083 108.800 0.416 0.000 2.195 75 G HA2 -0.227 3.733 3.960 0.001 0.000 0.246 75 G HA3 -0.227 3.733 3.960 0.001 0.000 0.246 75 G C -0.402 174.491 174.900 -0.012 0.000 0.984 75 G CA -0.340 44.907 45.100 0.247 0.000 0.633 75 G HN 0.464 nan 8.290 nan 0.000 0.525 76 Y N -0.380 120.110 120.300 0.317 0.000 2.570 76 Y HA 0.571 5.122 4.550 0.001 0.000 0.345 76 Y C 1.336 177.392 175.900 0.259 0.000 1.014 76 Y CA 0.285 58.551 58.100 0.277 0.000 1.063 76 Y CB 1.530 40.209 38.460 0.366 0.000 1.272 76 Y HN 1.092 nan 8.280 nan 0.000 0.477 77 G N 0.928 109.951 108.800 0.371 0.000 2.622 77 G HA2 -0.348 3.612 3.960 0.001 0.000 0.307 77 G HA3 -0.348 3.612 3.960 0.001 0.000 0.307 77 G C 0.500 175.674 174.900 0.457 0.000 1.226 77 G CA 0.780 46.105 45.100 0.376 0.000 0.997 77 G HN 0.881 nan 8.290 nan 0.000 0.551 78 H N 0.788 119.973 119.070 0.192 0.000 2.594 78 H HA 0.414 4.970 4.556 0.000 0.000 0.279 78 H C 0.879 176.369 175.328 0.270 0.000 1.042 78 H CA 0.141 56.270 56.048 0.133 0.000 1.177 78 H CB 0.307 29.959 29.762 -0.184 0.000 1.524 78 H HN 0.261 nan 8.280 nan 0.000 0.537 79 S N 0.980 116.918 115.700 0.396 0.000 2.603 79 S HA 0.006 4.476 4.470 0.001 0.000 0.268 79 S C 0.097 174.860 174.600 0.271 0.000 1.317 79 S CA -0.668 57.737 58.200 0.342 0.000 1.012 79 S CB 0.987 64.377 63.200 0.318 0.000 0.926 79 S HN 0.257 nan 8.310 nan 0.000 0.539 80 D N 1.719 122.260 120.400 0.235 0.000 2.478 80 D HA 0.078 4.718 4.640 0.001 0.000 0.234 80 D C -0.144 176.283 176.300 0.212 0.000 1.154 80 D CA 0.790 54.907 54.000 0.194 0.000 0.874 80 D CB 0.323 41.230 40.800 0.178 0.000 1.198 80 D HN 0.312 nan 8.370 nan 0.000 0.455 81 K N 2.737 123.243 120.400 0.176 0.000 2.606 81 K HA 0.248 4.568 4.320 0.001 0.000 0.196 81 K C -0.008 176.695 176.600 0.172 0.000 1.048 81 K CA -0.523 55.872 56.287 0.180 0.000 1.017 81 K CB 1.284 33.855 32.500 0.118 0.000 1.413 81 K HN 0.148 nan 8.250 nan 0.000 0.568 82 R N 0.254 120.890 120.500 0.226 0.000 2.784 82 R HA 0.083 4.423 4.340 0.001 0.000 0.266 82 R C 0.996 177.393 176.300 0.161 0.000 1.044 82 R CA 0.145 56.354 56.100 0.181 0.000 1.151 82 R CB 0.498 30.911 30.300 0.188 0.000 1.037 82 R HN 0.545 nan 8.270 nan 0.000 0.478 83 A N 1.381 124.251 122.820 0.085 0.000 2.220 83 A HA 0.029 4.349 4.320 0.001 0.000 0.211 83 A C 0.439 178.007 177.584 -0.026 0.000 1.176 83 A CA 0.463 52.523 52.037 0.039 0.000 0.834 83 A CB 0.226 19.237 19.000 0.019 0.000 0.868 83 A HN 0.736 nan 8.150 nan 0.000 0.488 84 E N -0.581 119.595 120.200 -0.039 0.000 2.314 84 E HA 0.539 4.890 4.350 0.001 0.000 0.272 84 E C -1.371 175.129 176.600 -0.165 0.000 0.884 84 E CA -0.655 55.661 56.400 -0.140 0.000 0.753 84 E CB 1.367 31.020 29.700 -0.078 0.000 1.213 84 E HN 0.661 nan 8.360 nan 0.000 0.432 85 H N 0.276 119.237 119.070 -0.183 0.000 2.935 85 H HA 0.501 5.057 4.556 0.000 0.000 0.297 85 H C -0.269 174.952 175.328 -0.179 0.000 1.423 85 H CA -0.675 55.160 56.048 -0.354 0.000 1.161 85 H CB 0.251 29.459 29.762 -0.924 0.000 1.841 85 H HN 0.570 nan 8.280 nan 0.000 0.506 86 G N -0.556 108.283 108.800 0.064 0.000 2.494 86 G HA2 0.241 4.201 3.960 0.001 0.000 0.270 86 G HA3 0.241 4.201 3.960 0.001 0.000 0.270 86 G C -0.550 174.472 174.900 0.204 0.000 1.423 86 G CA -0.719 44.436 45.100 0.093 0.000 1.055 86 G HN 0.756 nan 8.290 nan 0.000 0.536 87 Q N -0.431 119.426 119.800 0.095 0.000 2.398 87 Q HA -0.110 4.231 4.340 0.001 0.000 0.329 87 Q C 0.981 177.030 176.000 0.082 0.000 1.079 87 Q CA 0.011 55.830 55.803 0.026 0.000 1.041 87 Q CB 0.153 28.853 28.738 -0.065 0.000 1.084 87 Q HN 0.475 nan 8.270 nan 0.000 0.386 88 F N 5.826 125.745 119.950 -0.052 0.000 2.126 88 F HA -0.297 4.231 4.527 0.001 0.000 0.299 88 F C 1.302 177.135 175.800 0.054 0.000 1.096 88 F CA 2.381 60.430 58.000 0.082 0.000 1.255 88 F CB 0.121 39.253 39.000 0.219 0.000 0.997 88 F HN 0.709 nan 8.300 nan 0.000 0.479 89 N N -0.396 118.334 118.700 0.049 0.000 2.142 89 N HA -0.185 4.555 4.740 0.001 0.000 0.186 89 N C 1.824 177.296 175.510 -0.063 0.000 1.023 89 N CA 1.120 54.181 53.050 0.019 0.000 0.852 89 N CB -0.267 38.278 38.487 0.096 0.000 0.998 89 N HN 0.122 nan 8.380 nan 0.000 0.424 90 R N 0.276 120.749 120.500 -0.045 0.000 2.081 90 R HA -0.174 4.166 4.340 0.001 0.000 0.235 90 R C 2.071 178.374 176.300 0.003 0.000 1.131 90 R CA 1.211 57.299 56.100 -0.021 0.000 0.960 90 R CB -0.680 29.607 30.300 -0.022 0.000 0.856 90 R HN 0.361 nan 8.270 nan 0.000 0.436 91 Y N 0.225 120.426 120.300 -0.165 0.000 2.145 91 Y HA -0.091 4.459 4.550 0.000 0.000 0.286 91 Y C 1.994 177.729 175.900 -0.274 0.000 1.145 91 Y CA 1.656 59.630 58.100 -0.209 0.000 1.148 91 Y CB -0.831 37.461 38.460 -0.280 0.000 0.981 91 Y HN 0.149 nan 8.280 nan 0.000 0.507 92 A N 0.530 122.954 122.820 -0.659 0.000 1.969 92 A HA -0.006 4.314 4.320 0.001 0.000 0.218 92 A C 2.406 179.812 177.584 -0.296 0.000 1.169 92 A CA 1.632 53.279 52.037 -0.651 0.000 0.635 92 A CB -1.383 17.210 19.000 -0.677 0.000 0.810 92 A HN 0.631 nan 8.150 nan 0.000 0.445 93 A N -0.443 122.304 122.820 -0.121 0.000 1.898 93 A HA -0.073 4.248 4.320 0.001 0.000 0.216 93 A C 2.218 179.896 177.584 0.157 0.000 1.181 93 A CA 1.636 53.744 52.037 0.118 0.000 0.620 93 A CB -0.519 18.610 19.000 0.216 0.000 0.819 93 A HN 0.504 nan 8.150 nan 0.000 0.442 94 M N -0.459 119.188 119.600 0.078 0.000 2.149 94 M HA -0.185 4.296 4.480 0.001 0.000 0.261 94 M C 2.487 178.746 176.300 -0.069 0.000 1.064 94 M CA 1.442 56.769 55.300 0.045 0.000 1.102 94 M CB -0.408 32.231 32.600 0.065 0.000 1.369 94 M HN 0.505 nan 8.290 nan 0.000 0.408 95 A N 0.070 122.805 122.820 -0.143 0.000 1.930 95 A HA -0.144 4.177 4.320 0.001 0.000 0.217 95 A C 2.038 179.556 177.584 -0.110 0.000 1.175 95 A CA 1.237 53.182 52.037 -0.154 0.000 0.627 95 A CB -0.672 18.169 19.000 -0.265 0.000 0.815 95 A HN 0.401 nan 8.150 nan 0.000 0.443 96 L N -0.181 120.970 121.223 -0.119 0.000 2.056 96 L HA -0.103 4.237 4.340 0.001 0.000 0.207 96 L C 2.292 179.120 176.870 -0.069 0.000 1.078 96 L CA 2.528 57.283 54.840 -0.142 0.000 0.749 96 L CB -0.642 41.194 42.059 -0.373 0.000 0.901 96 L HN 0.385 nan 8.230 nan 0.000 0.433 97 K N -0.159 120.188 120.400 -0.090 0.000 2.020 97 K HA -0.118 4.203 4.320 0.001 0.000 0.212 97 K C 2.019 178.559 176.600 -0.099 0.000 1.050 97 K CA 1.896 58.032 56.287 -0.252 0.000 0.929 97 K CB -1.252 30.765 32.500 -0.805 0.000 0.714 97 K HN 0.346 nan 8.250 nan 0.000 0.443 98 G N 0.839 109.586 108.800 -0.088 0.000 2.469 98 G HA2 -0.261 3.699 3.960 0.001 0.000 0.219 98 G HA3 -0.261 3.699 3.960 0.001 0.000 0.219 98 G C 1.501 176.406 174.900 0.008 0.000 1.150 98 G CA 1.101 46.180 45.100 -0.035 0.000 0.763 98 G HN 0.349 nan 8.290 nan 0.000 0.561 99 L N -0.506 120.726 121.223 0.015 0.000 2.056 99 L HA 0.202 4.542 4.340 0.001 0.000 0.207 99 L C 2.602 179.501 176.870 0.050 0.000 1.078 99 L CA 1.364 56.203 54.840 -0.003 0.000 0.749 99 L CB -0.512 41.502 42.059 -0.076 0.000 0.901 99 L HN 0.264 nan 8.230 nan 0.000 0.433 100 F N -0.023 119.854 119.950 -0.121 0.000 2.069 100 F HA -0.307 4.221 4.527 0.000 0.000 0.298 100 F C 2.336 178.101 175.800 -0.059 0.000 1.113 100 F CA 1.524 59.475 58.000 -0.081 0.000 1.214 100 F CB -0.305 38.690 39.000 -0.008 0.000 0.978 100 F HN 0.185 nan 8.300 nan 0.000 0.474 101 D N -0.290 120.195 120.400 0.141 0.000 2.104 101 D HA -0.246 4.394 4.640 0.001 0.000 0.194 101 D C 2.034 178.348 176.300 0.023 0.000 0.994 101 D CA 1.371 55.406 54.000 0.057 0.000 0.830 101 D CB -0.674 40.139 40.800 0.022 0.000 0.959 101 D HN 0.353 nan 8.370 nan 0.000 0.452 102 Q N 0.045 119.854 119.800 0.015 0.000 2.124 102 Q HA -0.068 4.273 4.340 0.001 0.000 0.202 102 Q C 1.922 177.918 176.000 -0.007 0.000 0.977 102 Q CA 0.899 56.706 55.803 0.007 0.000 0.850 102 Q CB -0.022 28.724 28.738 0.013 0.000 0.901 102 Q HN 0.274 nan 8.270 nan 0.000 0.429 103 L N -0.783 120.417 121.223 -0.038 0.000 2.591 103 L HA 0.222 4.562 4.340 0.001 0.000 0.228 103 L C 1.088 177.923 176.870 -0.059 0.000 1.133 103 L CA 0.396 55.201 54.840 -0.059 0.000 0.880 103 L CB -0.012 41.970 42.059 -0.128 0.000 1.033 103 L HN 0.559 nan 8.230 nan 0.000 0.450 104 G N 0.896 109.671 108.800 -0.042 0.000 2.160 104 G HA2 -0.271 3.689 3.960 0.001 0.000 0.251 104 G HA3 -0.271 3.689 3.960 0.001 0.000 0.251 104 G C 0.219 175.086 174.900 -0.054 0.000 1.008 104 G CA -0.194 44.888 45.100 -0.031 0.000 0.724 104 G HN 0.238 nan 8.290 nan 0.000 0.514 105 L N 0.080 121.236 121.223 -0.111 0.000 2.416 105 L HA 0.496 4.837 4.340 0.001 0.000 0.272 105 L C 1.733 178.594 176.870 -0.015 0.000 1.161 105 L CA 0.330 55.058 54.840 -0.188 0.000 0.845 105 L CB 0.755 42.434 42.059 -0.633 0.000 1.119 105 L HN 0.227 nan 8.230 nan 0.000 0.464 106 G N 2.936 111.740 108.800 0.006 0.000 2.593 106 G HA2 0.115 4.076 3.960 0.001 0.000 0.212 106 G HA3 0.115 4.076 3.960 0.001 0.000 0.212 106 G C 0.036 175.042 174.900 0.177 0.000 1.934 106 G CA -0.170 44.982 45.100 0.086 0.000 0.861 106 G HN 0.542 nan 8.290 nan 0.000 0.629 107 R N -0.332 120.245 120.500 0.127 0.000 2.393 107 R HA 0.580 4.920 4.340 0.001 0.000 0.315 107 R C -1.821 174.556 176.300 0.129 0.000 0.952 107 R CA -0.230 55.971 56.100 0.169 0.000 0.842 107 R CB 1.702 32.064 30.300 0.104 0.000 1.163 107 R HN 0.171 nan 8.270 nan 0.000 0.450 108 V N 6.462 126.496 119.914 0.201 0.000 2.760 108 V HA 0.464 4.584 4.120 0.001 0.000 0.309 108 V C -2.236 173.915 176.094 0.094 0.000 1.077 108 V CA -2.008 60.345 62.300 0.088 0.000 0.910 108 V CB 2.204 34.014 31.823 -0.021 0.000 1.008 108 V HN 0.806 nan 8.190 nan 0.000 0.424 109 P HA 0.322 nan 4.420 nan 0.000 0.271 109 P C -1.298 175.982 177.300 -0.033 0.000 1.216 109 P CA -0.077 63.012 63.100 -0.019 0.000 0.776 109 P CB 0.926 32.563 31.700 -0.105 0.000 0.881 110 L N 2.550 123.774 121.223 0.002 0.000 2.365 110 L HA 0.515 4.856 4.340 0.001 0.000 0.273 110 L C -0.179 176.680 176.870 -0.018 0.000 1.000 110 L CA -0.976 53.849 54.840 -0.026 0.000 0.819 110 L CB 2.189 44.242 42.059 -0.010 0.000 1.284 110 L HN 0.071 nan 8.230 nan 0.000 0.418 111 V N 1.562 121.441 119.914 -0.058 0.000 2.378 111 V HA 0.834 4.954 4.120 0.001 0.000 0.288 111 V C 0.212 176.316 176.094 0.016 0.000 1.016 111 V CA -0.401 61.888 62.300 -0.018 0.000 0.840 111 V CB 1.391 33.169 31.823 -0.076 0.000 0.994 111 V HN 0.864 nan 8.190 nan 0.000 0.431 112 G N 4.010 112.854 108.800 0.074 0.000 2.719 112 G HA2 0.533 4.494 3.960 0.001 0.000 0.298 112 G HA3 0.533 4.494 3.960 0.001 0.000 0.298 112 G C -1.099 173.846 174.900 0.074 0.000 1.433 112 G CA -0.710 44.447 45.100 0.095 0.000 1.034 112 G HN 0.646 nan 8.290 nan 0.000 0.517 113 N N 1.233 119.977 118.700 0.073 0.000 2.405 113 N HA 0.647 5.387 4.740 0.001 0.000 0.299 113 N C 0.786 176.256 175.510 -0.067 0.000 1.075 113 N CA 0.490 53.501 53.050 -0.065 0.000 0.884 113 N CB 2.013 40.397 38.487 -0.171 0.000 1.194 113 N HN 1.458 nan 8.380 nan 0.000 0.491 114 A N 1.355 124.131 122.820 -0.073 0.000 5.391 114 A HA -0.352 3.968 4.320 0.001 0.000 0.315 114 A C 1.300 178.943 177.584 0.099 0.000 1.874 114 A CA 1.462 53.546 52.037 0.079 0.000 0.714 114 A CB -1.783 17.332 19.000 0.191 0.000 1.335 114 A HN 0.915 nan 8.150 nan 0.000 0.382 115 L N 0.379 121.669 121.223 0.112 0.000 2.081 115 L HA -0.003 4.337 4.340 0.001 0.000 0.212 115 L C 2.548 179.481 176.870 0.105 0.000 1.080 115 L CA 3.461 58.379 54.840 0.130 0.000 0.754 115 L CB -1.073 41.025 42.059 0.065 0.000 0.893 115 L HN 1.155 nan 8.230 nan 0.000 0.433 116 G N -1.668 107.129 108.800 -0.005 0.000 2.443 116 G HA2 -0.142 3.818 3.960 0.001 0.000 0.219 116 G HA3 -0.142 3.818 3.960 0.001 0.000 0.219 116 G C 1.477 176.394 174.900 0.027 0.000 1.131 116 G CA 0.515 45.592 45.100 -0.038 0.000 0.775 116 G HN 0.593 nan 8.290 nan 0.000 0.547 117 G N 0.762 109.591 108.800 0.048 0.000 2.403 117 G HA2 0.113 4.073 3.960 0.001 0.000 0.216 117 G HA3 0.113 4.073 3.960 0.001 0.000 0.216 117 G C 1.742 176.701 174.900 0.099 0.000 1.154 117 G CA 1.169 46.304 45.100 0.059 0.000 0.784 117 G HN 0.491 nan 8.290 nan 0.000 0.538 118 G N 0.301 109.185 108.800 0.141 0.000 2.422 118 G HA2 -0.143 3.817 3.960 0.001 0.000 0.218 118 G HA3 -0.143 3.817 3.960 0.001 0.000 0.218 118 G C 1.799 176.794 174.900 0.159 0.000 1.146 118 G CA 1.715 46.928 45.100 0.187 0.000 0.769 118 G HN 0.377 nan 8.290 nan 0.000 0.547 119 T N 1.436 116.073 114.554 0.140 0.000 2.812 119 T HA 0.112 4.463 4.350 0.001 0.000 0.264 119 T C 2.839 177.588 174.700 0.082 0.000 1.042 119 T CA 1.263 63.419 62.100 0.093 0.000 1.140 119 T CB -0.301 68.595 68.868 0.047 0.000 0.870 119 T HN 0.362 nan 8.240 nan 0.000 0.445 120 A N 1.163 124.019 122.820 0.060 0.000 1.883 120 A HA -0.086 4.235 4.320 0.001 0.000 0.217 120 A C 2.566 180.232 177.584 0.138 0.000 1.186 120 A CA 1.594 53.669 52.037 0.064 0.000 0.624 120 A CB -1.083 17.943 19.000 0.043 0.000 0.822 120 A HN 0.353 nan 8.150 nan 0.000 0.444 121 V N -0.107 119.877 119.914 0.117 0.000 2.270 121 V HA -0.237 3.884 4.120 0.001 0.000 0.245 121 V C 2.640 178.780 176.094 0.077 0.000 1.043 121 V CA 2.343 64.705 62.300 0.102 0.000 1.014 121 V CB -0.859 31.026 31.823 0.104 0.000 0.645 121 V HN 0.624 nan 8.190 nan 0.000 0.447 122 R N 0.099 120.645 120.500 0.077 0.000 2.103 122 R HA -0.212 4.128 4.340 0.001 0.000 0.242 122 R C 2.055 178.360 176.300 0.007 0.000 1.142 122 R CA 2.000 58.113 56.100 0.022 0.000 0.960 122 R CB -0.942 29.376 30.300 0.030 0.000 0.858 122 R HN 0.499 nan 8.270 nan 0.000 0.439 123 F N 0.220 120.142 119.950 -0.048 0.000 2.134 123 F HA -0.050 4.477 4.527 0.001 0.000 0.299 123 F C 1.982 177.755 175.800 -0.045 0.000 1.097 123 F CA 1.617 59.608 58.000 -0.014 0.000 1.264 123 F CB -0.516 38.454 39.000 -0.051 0.000 1.001 123 F HN 0.126 nan 8.300 nan 0.000 0.479 124 A N 0.159 123.048 122.820 0.115 0.000 2.015 124 A HA -0.069 4.251 4.320 0.001 0.000 0.219 124 A C 2.169 179.679 177.584 -0.123 0.000 1.163 124 A CA 1.588 53.634 52.037 0.015 0.000 0.646 124 A CB -0.916 18.137 19.000 0.089 0.000 0.806 124 A HN 0.522 nan 8.150 nan 0.000 0.448 125 L N -1.164 119.967 121.223 -0.153 0.000 2.202 125 L HA -0.024 4.316 4.340 0.001 0.000 0.205 125 L C 1.746 178.427 176.870 -0.316 0.000 1.083 125 L CA 0.870 55.590 54.840 -0.202 0.000 0.790 125 L CB -0.300 41.658 42.059 -0.168 0.000 0.942 125 L HN 0.195 nan 8.230 nan 0.000 0.452 126 D N -0.697 119.424 120.400 -0.465 0.000 2.162 126 D HA -0.084 4.556 4.640 0.001 0.000 0.203 126 D C 0.136 175.806 176.300 -1.049 0.000 0.967 126 D CA 1.283 54.813 54.000 -0.783 0.000 0.840 126 D CB 0.166 40.360 40.800 -1.010 0.000 0.972 126 D HN 0.254 nan 8.370 nan 0.000 0.482 127 Y N -0.555 119.445 120.300 -0.500 0.000 2.495 127 Y HA 0.295 4.845 4.550 0.000 0.000 0.362 127 Y C -1.774 173.850 175.900 -0.459 0.000 0.956 127 Y CA -2.251 55.517 58.100 -0.552 0.000 1.127 127 Y CB 1.086 39.009 38.460 -0.894 0.000 1.173 127 Y HN -0.075 nan 8.280 nan 0.000 0.639 128 P HA -0.239 nan 4.420 nan 0.000 0.216 128 P C 1.526 178.787 177.300 -0.066 0.000 1.150 128 P CA 2.039 65.057 63.100 -0.136 0.000 0.843 128 P CB 0.381 32.008 31.700 -0.122 0.000 0.787 129 A N -0.645 122.146 122.820 -0.047 0.000 2.119 129 A HA -0.105 4.215 4.320 0.001 0.000 0.217 129 A C 2.027 179.636 177.584 0.042 0.000 1.153 129 A CA 0.996 53.032 52.037 -0.002 0.000 0.692 129 A CB -0.622 18.380 19.000 0.003 0.000 0.799 129 A HN 0.001 nan 8.150 nan 0.000 0.458 130 R N -0.287 120.232 120.500 0.032 0.000 2.254 130 R HA 0.277 4.618 4.340 0.001 0.000 0.195 130 R C 0.577 177.069 176.300 0.320 0.000 0.957 130 R CA 0.801 57.000 56.100 0.165 0.000 1.024 130 R CB -0.797 29.544 30.300 0.067 0.000 0.952 130 R HN 0.392 nan 8.270 nan 0.000 0.484 131 A N 0.646 123.598 122.820 0.220 0.000 2.276 131 A HA 0.682 5.002 4.320 0.001 0.000 0.316 131 A C 0.530 178.204 177.584 0.150 0.000 1.229 131 A CA -0.219 51.978 52.037 0.266 0.000 0.851 131 A CB 1.120 20.285 19.000 0.274 0.000 1.165 131 A HN 0.223 nan 8.150 nan 0.000 0.513 132 G N 0.983 109.862 108.800 0.132 0.000 2.882 132 G HA2 0.420 4.381 3.960 0.001 0.000 0.164 132 G HA3 0.420 4.381 3.960 0.001 0.000 0.164 132 G C 0.073 175.011 174.900 0.063 0.000 1.429 132 G CA -0.897 44.245 45.100 0.069 0.000 1.059 132 G HN 0.828 nan 8.290 nan 0.000 0.581 133 R N -0.504 120.009 120.500 0.021 0.000 2.640 133 R HA 0.240 4.580 4.340 0.001 0.000 0.270 133 R C -0.582 175.805 176.300 0.146 0.000 1.024 133 R CA 0.318 56.452 56.100 0.058 0.000 1.085 133 R CB 0.185 30.419 30.300 -0.111 0.000 0.963 133 R HN 0.196 nan 8.270 nan 0.000 0.426 134 L N 2.532 123.900 121.223 0.242 0.000 2.346 134 L HA 0.497 4.837 4.340 0.001 0.000 0.276 134 L C -0.659 176.329 176.870 0.198 0.000 1.006 134 L CA -1.078 53.873 54.840 0.186 0.000 0.817 134 L CB 2.072 44.215 42.059 0.141 0.000 1.272 134 L HN 0.289 nan 8.230 nan 0.000 0.421 135 V N 4.812 124.794 119.914 0.113 0.000 2.376 135 V HA 0.444 4.564 4.120 0.001 0.000 0.287 135 V C -0.261 175.873 176.094 0.067 0.000 1.015 135 V CA -0.333 61.992 62.300 0.041 0.000 0.834 135 V CB 1.737 33.583 31.823 0.039 0.000 1.001 135 V HN 0.500 nan 8.190 nan 0.000 0.428 136 L N 6.008 127.257 121.223 0.044 0.000 2.343 136 L HA 0.643 4.983 4.340 0.001 0.000 0.278 136 L C -0.662 176.170 176.870 -0.063 0.000 0.996 136 L CA -0.587 54.263 54.840 0.017 0.000 0.831 136 L CB 1.771 43.848 42.059 0.030 0.000 1.232 136 L HN 0.525 nan 8.230 nan 0.000 0.413 137 M N 2.462 122.003 119.600 -0.099 0.000 2.088 137 M HA 0.420 4.901 4.480 0.001 0.000 0.346 137 M C 0.938 176.970 176.300 -0.446 0.000 1.111 137 M CA -0.132 55.030 55.300 -0.229 0.000 1.017 137 M CB 1.371 33.859 32.600 -0.185 0.000 1.568 137 M HN 0.697 nan 8.290 nan 0.000 0.445 138 G N 3.564 111.836 108.800 -0.879 0.000 2.421 138 G HA2 -0.180 3.781 3.960 0.001 0.000 0.300 138 G HA3 -0.180 3.781 3.960 0.001 0.000 0.300 138 G C -2.454 172.158 174.900 -0.480 0.000 0.974 138 G CA -0.724 43.742 45.100 -1.057 0.000 1.062 138 G HN 0.466 nan 8.290 nan 0.000 0.514 139 P HA 0.335 nan 4.420 nan 0.000 0.268 139 P C 0.945 178.305 177.300 0.100 0.000 1.205 139 P CA 0.755 63.806 63.100 -0.083 0.000 0.771 139 P CB 0.959 32.644 31.700 -0.024 0.000 0.858 140 G N 0.552 109.447 108.800 0.159 0.000 2.557 140 G HA2 0.455 4.415 3.960 0.001 0.000 0.292 140 G HA3 0.455 4.415 3.960 0.001 0.000 0.292 140 G C 0.883 175.946 174.900 0.271 0.000 1.237 140 G CA -0.128 45.106 45.100 0.224 0.000 0.978 140 G HN 0.726 nan 8.290 nan 0.000 0.498 141 G N -0.420 108.580 108.800 0.332 0.000 3.548 141 G HA2 -0.339 3.622 3.960 0.001 0.000 0.224 141 G HA3 -0.339 3.622 3.960 0.001 0.000 0.224 141 G C 1.511 176.618 174.900 0.345 0.000 1.351 141 G CA 1.370 46.676 45.100 0.344 0.000 0.905 141 G HN 1.668 nan 8.290 nan 0.000 0.561 142 L N 0.936 122.346 121.223 0.310 0.000 2.591 142 L HA 0.568 4.909 4.340 0.001 0.000 0.228 142 L C 1.084 178.189 176.870 0.391 0.000 1.133 142 L CA 0.805 55.850 54.840 0.341 0.000 0.880 142 L CB -0.039 42.178 42.059 0.263 0.000 1.033 142 L HN 0.552 nan 8.230 nan 0.000 0.450 143 S N 0.927 116.850 115.700 0.371 0.000 2.525 143 S HA 0.621 5.092 4.470 0.001 0.000 0.278 143 S C -0.458 174.248 174.600 0.178 0.000 1.234 143 S CA -0.635 57.752 58.200 0.312 0.000 1.058 143 S CB 2.196 65.644 63.200 0.412 0.000 0.983 143 S HN 0.345 nan 8.310 nan 0.000 0.495 144 I N 2.131 122.681 120.570 -0.034 0.000 2.500 144 I HA 0.330 4.500 4.170 0.001 0.000 0.286 144 I C -1.360 174.632 176.117 -0.207 0.000 1.063 144 I CA -0.821 60.318 61.300 -0.268 0.000 1.062 144 I CB 1.376 38.843 38.000 -0.888 0.000 1.223 144 I HN 0.600 nan 8.210 nan 0.000 0.435 145 N N 8.592 127.214 118.700 -0.130 0.000 2.466 145 N HA 0.175 4.915 4.740 0.001 0.000 0.263 145 N C 1.021 176.430 175.510 -0.169 0.000 1.178 145 N CA -0.030 52.965 53.050 -0.092 0.000 0.983 145 N CB 1.060 39.535 38.487 -0.021 0.000 1.331 145 N HN 0.694 nan 8.380 nan 0.000 0.500 146 L N 0.117 121.184 121.223 -0.259 0.000 2.191 146 L HA -0.094 4.246 4.340 0.001 0.000 0.212 146 L C 0.859 177.367 176.870 -0.603 0.000 1.103 146 L CA 1.295 55.847 54.840 -0.480 0.000 0.769 146 L CB -0.179 41.503 42.059 -0.627 0.000 0.908 146 L HN 0.351 nan 8.230 nan 0.000 0.438 147 F N -0.834 119.068 119.950 -0.081 0.000 2.619 147 F HA 0.319 4.846 4.527 0.000 0.000 0.281 147 F C 1.470 177.242 175.800 -0.047 0.000 1.065 147 F CA -0.400 57.563 58.000 -0.061 0.000 1.304 147 F CB -0.206 38.757 39.000 -0.061 0.000 1.059 147 F HN -0.224 nan 8.300 nan 0.000 0.648 148 A N 2.063 124.955 122.820 0.120 0.000 2.409 148 A HA 0.456 4.776 4.320 0.001 0.000 0.267 148 A C -2.338 175.263 177.584 0.029 0.000 1.127 148 A CA -1.251 50.826 52.037 0.066 0.000 0.795 148 A CB -0.667 18.365 19.000 0.053 0.000 1.061 148 A HN -0.070 nan 8.150 nan 0.000 0.502 149 P HA 0.155 nan 4.420 nan 0.000 0.268 149 P C -0.745 176.561 177.300 0.010 0.000 1.204 149 P CA 0.144 63.252 63.100 0.012 0.000 0.768 149 P CB 0.605 32.314 31.700 0.014 0.000 0.842 150 D N 2.883 123.286 120.400 0.005 0.000 2.163 150 D HA 0.301 4.941 4.640 0.001 0.000 0.248 150 D C -1.760 174.546 176.300 0.010 0.000 1.035 150 D CA -1.010 52.995 54.000 0.009 0.000 0.872 150 D CB 0.570 41.377 40.800 0.011 0.000 1.183 150 D HN 0.318 nan 8.370 nan 0.000 0.445 151 P HA 0.118 nan 4.420 nan 0.000 0.275 151 P C 0.014 177.321 177.300 0.011 0.000 1.228 151 P CA -0.389 62.716 63.100 0.010 0.000 0.786 151 P CB 0.431 32.137 31.700 0.009 0.000 0.927 152 T N -2.209 112.351 114.554 0.010 0.000 2.766 152 T HA 0.059 4.409 4.350 0.001 0.000 0.295 152 T C 1.181 175.886 174.700 0.008 0.000 1.024 152 T CA -0.375 61.730 62.100 0.008 0.000 1.018 152 T CB 0.841 69.712 68.868 0.005 0.000 1.002 152 T HN 0.547 nan 8.240 nan 0.000 0.532 153 E N 0.966 121.167 120.200 0.003 0.000 2.049 153 E HA -0.162 4.188 4.350 0.001 0.000 0.198 153 E C 2.312 178.918 176.600 0.010 0.000 1.007 153 E CA 1.540 57.941 56.400 0.002 0.000 0.809 153 E CB -0.945 28.747 29.700 -0.012 0.000 0.749 153 E HN 0.910 nan 8.360 nan 0.000 0.450 154 G N 0.142 108.931 108.800 -0.017 0.000 2.422 154 G HA2 -0.226 3.734 3.960 0.001 0.000 0.218 154 G HA3 -0.226 3.734 3.960 0.001 0.000 0.218 154 G C 1.631 176.595 174.900 0.107 0.000 1.146 154 G CA 0.916 46.012 45.100 -0.006 0.000 0.769 154 G HN 0.225 nan 8.290 nan 0.000 0.547 155 V N 0.576 120.520 119.914 0.050 0.000 2.453 155 V HA -0.102 4.018 4.120 0.001 0.000 0.247 155 V C 2.756 178.885 176.094 0.059 0.000 1.048 155 V CA 1.866 64.196 62.300 0.050 0.000 1.049 155 V CB -0.289 31.536 31.823 0.004 0.000 0.672 155 V HN 0.330 nan 8.190 nan 0.000 0.457 156 K N 0.021 120.453 120.400 0.054 0.000 2.057 156 K HA -0.128 4.192 4.320 0.001 0.000 0.207 156 K C 2.343 178.992 176.600 0.082 0.000 1.049 156 K CA 1.212 57.531 56.287 0.052 0.000 0.931 156 K CB -0.236 32.287 32.500 0.038 0.000 0.714 156 K HN 0.411 nan 8.250 nan 0.000 0.440 157 R N 0.796 121.374 120.500 0.129 0.000 2.115 157 R HA -0.053 4.287 4.340 0.001 0.000 0.230 157 R C 2.437 178.852 176.300 0.191 0.000 1.111 157 R CA 0.685 56.900 56.100 0.191 0.000 0.976 157 R CB -0.383 30.064 30.300 0.245 0.000 0.870 157 R HN 0.215 nan 8.270 nan 0.000 0.445 158 L N 0.667 121.977 121.223 0.146 0.000 2.005 158 L HA -0.149 4.191 4.340 0.001 0.000 0.207 158 L C 2.148 179.011 176.870 -0.012 0.000 1.072 158 L CA 1.425 56.181 54.840 -0.141 0.000 0.744 158 L CB -0.185 41.799 42.059 -0.125 0.000 0.895 158 L HN 0.073 nan 8.230 nan 0.000 0.433 159 S N -0.223 115.491 115.700 0.023 0.000 2.370 159 S HA -0.282 4.188 4.470 0.001 0.000 0.226 159 S C 1.864 176.487 174.600 0.037 0.000 1.033 159 S CA 1.882 60.097 58.200 0.025 0.000 1.011 159 S CB -0.286 62.926 63.200 0.020 0.000 0.852 159 S HN 0.340 nan 8.310 nan 0.000 0.457 160 K N 0.689 121.126 120.400 0.062 0.000 2.097 160 K HA -0.086 4.234 4.320 0.001 0.000 0.206 160 K C 1.805 178.453 176.600 0.080 0.000 1.049 160 K CA 1.198 57.523 56.287 0.063 0.000 0.933 160 K CB -0.333 32.213 32.500 0.077 0.000 0.717 160 K HN 0.335 nan 8.250 nan 0.000 0.442 161 F N 1.109 121.040 119.950 -0.031 0.000 2.146 161 F HA -0.161 4.366 4.527 0.000 0.000 0.298 161 F C 2.241 178.025 175.800 -0.026 0.000 1.096 161 F CA 1.745 59.729 58.000 -0.028 0.000 1.275 161 F CB -0.637 38.314 39.000 -0.082 0.000 1.008 161 F HN 0.177 nan 8.300 nan 0.000 0.480 162 S N -0.404 115.265 115.700 -0.052 0.000 2.399 162 S HA -0.143 4.327 4.470 0.001 0.000 0.231 162 S C 1.931 176.429 174.600 -0.170 0.000 1.022 162 S CA 1.507 59.624 58.200 -0.139 0.000 0.983 162 S CB -1.145 62.045 63.200 -0.016 0.000 0.803 162 S HN 0.208 nan 8.310 nan 0.000 0.480 163 V N 1.094 120.942 119.914 -0.111 0.000 2.488 163 V HA 0.362 4.483 4.120 0.001 0.000 0.246 163 V C 1.359 177.384 176.094 -0.115 0.000 1.046 163 V CA 1.146 63.393 62.300 -0.087 0.000 1.053 163 V CB -0.573 31.225 31.823 -0.041 0.000 0.679 163 V HN 0.716 nan 8.190 nan 0.000 0.458 164 A N 0.839 123.573 122.820 -0.144 0.000 2.646 164 A HA 0.656 4.977 4.320 0.001 0.000 0.312 164 A C -2.859 174.583 177.584 -0.236 0.000 1.245 164 A CA -1.219 50.739 52.037 -0.131 0.000 0.755 164 A CB 0.756 19.726 19.000 -0.051 0.000 1.132 164 A HN 0.194 nan 8.150 nan 0.000 0.458 165 P HA 0.179 nan 4.420 nan 0.000 0.231 165 P C 0.244 177.586 177.300 0.071 0.000 1.811 165 P CA 0.343 63.088 63.100 -0.592 0.000 1.051 165 P CB 0.142 31.506 31.700 -0.560 0.000 1.951 166 T N -2.116 112.530 114.554 0.152 0.000 2.948 166 T HA 0.374 4.725 4.350 0.001 0.000 0.285 166 T C 1.286 175.945 174.700 -0.069 0.000 1.019 166 T CA -0.940 61.224 62.100 0.105 0.000 1.013 166 T CB 1.903 70.781 68.868 0.017 0.000 1.117 166 T HN 0.047 nan 8.240 nan 0.000 0.533 167 R N 0.193 120.324 120.500 -0.616 0.000 2.075 167 R HA -0.095 4.245 4.340 0.001 0.000 0.232 167 R C 1.897 178.061 176.300 -0.227 0.000 1.126 167 R CA 1.633 57.294 56.100 -0.732 0.000 0.963 167 R CB -0.355 29.507 30.300 -0.730 0.000 0.858 167 R HN 0.792 nan 8.270 nan 0.000 0.435 168 E N 0.422 120.543 120.200 -0.131 0.000 2.085 168 E HA -0.163 4.188 4.350 0.001 0.000 0.194 168 E C 1.686 178.300 176.600 0.024 0.000 0.994 168 E CA 1.480 57.854 56.400 -0.044 0.000 0.801 168 E CB -0.131 29.552 29.700 -0.028 0.000 0.743 168 E HN 0.350 nan 8.360 nan 0.000 0.453 169 N N -0.115 118.639 118.700 0.091 0.000 2.270 169 N HA -0.078 4.662 4.740 0.001 0.000 0.181 169 N C 1.597 177.240 175.510 0.221 0.000 1.016 169 N CA 0.446 53.608 53.050 0.187 0.000 0.870 169 N CB -0.156 38.491 38.487 0.266 0.000 0.979 169 N HN 0.094 nan 8.380 nan 0.000 0.431 170 L N 1.607 122.946 121.223 0.192 0.000 2.056 170 L HA -0.061 4.279 4.340 0.001 0.000 0.207 170 L C 2.217 179.133 176.870 0.076 0.000 1.078 170 L CA 1.572 56.417 54.840 0.010 0.000 0.749 170 L CB -0.480 41.545 42.059 -0.056 0.000 0.901 170 L HN 0.179 nan 8.230 nan 0.000 0.433 171 E N -0.572 119.648 120.200 0.035 0.000 2.058 171 E HA -0.266 4.084 4.350 0.001 0.000 0.194 171 E C 2.119 178.724 176.600 0.007 0.000 0.997 171 E CA 1.289 57.695 56.400 0.010 0.000 0.801 171 E CB -0.204 29.485 29.700 -0.018 0.000 0.746 171 E HN 0.565 nan 8.360 nan 0.000 0.450 172 A N 0.531 123.372 122.820 0.035 0.000 1.908 172 A HA -0.198 4.122 4.320 0.001 0.000 0.218 172 A C 2.042 179.645 177.584 0.033 0.000 1.181 172 A CA 1.520 53.573 52.037 0.027 0.000 0.627 172 A CB -0.955 18.077 19.000 0.053 0.000 0.818 172 A HN 0.559 nan 8.150 nan 0.000 0.445 173 F N 0.569 120.486 119.950 -0.055 0.000 2.102 173 F HA -0.120 4.407 4.527 0.000 0.000 0.298 173 F C 1.860 177.587 175.800 -0.122 0.000 1.105 173 F CA 1.760 59.715 58.000 -0.076 0.000 1.239 173 F CB -0.403 38.549 39.000 -0.080 0.000 0.991 173 F HN 0.133 nan 8.300 nan 0.000 0.474 174 L N 0.116 121.188 121.223 -0.252 0.000 2.131 174 L HA -0.197 4.143 4.340 0.001 0.000 0.210 174 L C 2.558 179.150 176.870 -0.463 0.000 1.092 174 L CA 1.368 55.966 54.840 -0.405 0.000 0.759 174 L CB -0.606 41.390 42.059 -0.106 0.000 0.903 174 L HN 0.087 nan 8.230 nan 0.000 0.435 175 R N -0.352 119.973 120.500 -0.292 0.000 2.189 175 R HA -0.076 4.264 4.340 0.001 0.000 0.223 175 R C 1.721 177.851 176.300 -0.283 0.000 1.092 175 R CA 1.155 57.106 56.100 -0.248 0.000 0.989 175 R CB -0.121 30.090 30.300 -0.149 0.000 0.876 175 R HN 0.377 nan 8.270 nan 0.000 0.457 176 V N -2.368 117.346 119.914 -0.335 0.000 3.514 176 V HA 0.139 4.259 4.120 0.001 0.000 0.301 176 V C 1.337 177.175 176.094 -0.425 0.000 1.346 176 V CA 0.344 62.461 62.300 -0.305 0.000 1.156 176 V CB 0.260 31.952 31.823 -0.219 0.000 1.029 176 V HN 0.098 nan 8.190 nan 0.000 0.428 177 M N 1.483 120.700 119.600 -0.640 0.000 2.510 177 M HA 0.318 4.799 4.480 0.001 0.000 0.256 177 M C 0.599 176.478 176.300 -0.702 0.000 1.132 177 M CA 0.787 55.581 55.300 -0.844 0.000 1.105 177 M CB 0.495 32.137 32.600 -1.595 0.000 1.375 177 M HN 0.556 nan 8.290 nan 0.000 0.477 178 V N -3.751 115.877 119.914 -0.476 0.000 2.962 178 V HA 0.353 4.473 4.120 0.001 0.000 0.313 178 V C 0.519 176.567 176.094 -0.076 0.000 1.099 178 V CA -1.047 61.105 62.300 -0.248 0.000 0.971 178 V CB 1.639 33.318 31.823 -0.239 0.000 1.028 178 V HN 0.209 nan 8.190 nan 0.000 0.430 179 Y N 1.359 121.603 120.300 -0.092 0.000 2.176 179 Y HA 0.152 4.702 4.550 0.001 0.000 0.291 179 Y C 1.360 177.229 175.900 -0.052 0.000 1.122 179 Y CA 1.839 59.906 58.100 -0.054 0.000 1.128 179 Y CB 0.194 38.644 38.460 -0.016 0.000 1.005 179 Y HN 0.849 nan 8.280 nan 0.000 0.509 180 D N 1.077 121.454 120.400 -0.038 0.000 2.435 180 D HA 0.063 4.703 4.640 0.001 0.000 0.230 180 D C 0.413 176.650 176.300 -0.105 0.000 1.215 180 D CA 0.163 54.099 54.000 -0.108 0.000 0.947 180 D CB 0.490 41.303 40.800 0.021 0.000 1.048 180 D HN 0.305 nan 8.370 nan 0.000 0.512 181 K N 1.930 122.237 120.400 -0.155 0.000 2.442 181 K HA -0.065 4.256 4.320 0.001 0.000 0.198 181 K C 1.100 177.649 176.600 -0.084 0.000 1.044 181 K CA 0.308 56.517 56.287 -0.130 0.000 0.948 181 K CB 0.236 32.652 32.500 -0.139 0.000 0.762 181 K HN 0.285 nan 8.250 nan 0.000 0.472 182 N N 0.926 119.588 118.700 -0.065 0.000 2.453 182 N HA -0.091 4.650 4.740 0.001 0.000 0.183 182 N C 1.374 176.878 175.510 -0.010 0.000 1.041 182 N CA 0.763 53.792 53.050 -0.034 0.000 0.900 182 N CB -0.006 38.466 38.487 -0.025 0.000 0.961 182 N HN 0.213 nan 8.380 nan 0.000 0.443 183 L N 0.216 121.437 121.223 -0.004 0.000 2.291 183 L HA 0.005 4.345 4.340 0.001 0.000 0.214 183 L C 0.197 177.091 176.870 0.041 0.000 1.120 183 L CA 0.457 55.319 54.840 0.037 0.000 0.799 183 L CB -0.042 42.060 42.059 0.072 0.000 0.925 183 L HN 0.027 nan 8.230 nan 0.000 0.446 184 I N 1.343 121.910 120.570 -0.006 0.000 2.243 184 I HA 0.053 4.224 4.170 0.001 0.000 0.297 184 I C 0.865 176.984 176.117 0.005 0.000 1.161 184 I CA 0.156 61.454 61.300 -0.003 0.000 1.298 184 I CB -0.746 37.218 38.000 -0.061 0.000 1.475 184 I HN 0.087 nan 8.210 nan 0.000 0.561 185 T N 3.256 117.826 114.554 0.026 0.000 2.874 185 T HA 0.401 4.751 4.350 0.001 0.000 0.281 185 T C -1.666 173.048 174.700 0.023 0.000 0.994 185 T CA -1.641 60.471 62.100 0.020 0.000 1.015 185 T CB 1.636 70.519 68.868 0.025 0.000 1.028 185 T HN 0.155 nan 8.240 nan 0.000 0.523 186 P HA -0.052 nan 4.420 nan 0.000 0.215 186 P C 1.213 178.533 177.300 0.033 0.000 1.153 186 P CA 1.021 64.132 63.100 0.019 0.000 0.853 186 P CB 0.048 31.755 31.700 0.012 0.000 0.788 187 E N -0.736 119.484 120.200 0.034 0.000 2.077 187 E HA -0.159 4.191 4.350 0.001 0.000 0.193 187 E C 1.867 178.499 176.600 0.055 0.000 0.989 187 E CA 0.774 57.199 56.400 0.041 0.000 0.800 187 E CB -1.129 28.590 29.700 0.032 0.000 0.746 187 E HN 0.122 nan 8.360 nan 0.000 0.452 188 L N 0.119 121.377 121.223 0.058 0.000 2.046 188 L HA -0.136 4.204 4.340 0.001 0.000 0.208 188 L C 2.044 178.972 176.870 0.098 0.000 1.077 188 L CA 1.362 56.249 54.840 0.078 0.000 0.747 188 L CB -0.396 41.720 42.059 0.096 0.000 0.896 188 L HN 0.013 nan 8.230 nan 0.000 0.432 189 V N 0.205 120.170 119.914 0.085 0.000 2.255 189 V HA -0.316 3.804 4.120 0.001 0.000 0.247 189 V C 2.339 178.515 176.094 0.137 0.000 1.051 189 V CA 2.106 64.461 62.300 0.092 0.000 1.018 189 V CB -0.873 30.975 31.823 0.042 0.000 0.641 189 V HN 0.473 nan 8.190 nan 0.000 0.445 190 D N -0.548 119.923 120.400 0.118 0.000 2.104 190 D HA -0.166 4.474 4.640 0.001 0.000 0.194 190 D C 2.348 178.754 176.300 0.176 0.000 0.994 190 D CA 1.113 55.211 54.000 0.163 0.000 0.830 190 D CB -0.325 40.541 40.800 0.110 0.000 0.959 190 D HN 0.389 nan 8.370 nan 0.000 0.452 191 Q N 0.217 120.089 119.800 0.119 0.000 2.119 191 Q HA -0.039 4.301 4.340 0.001 0.000 0.201 191 Q C 2.231 178.293 176.000 0.104 0.000 0.972 191 Q CA 0.784 56.643 55.803 0.094 0.000 0.847 191 Q CB -0.086 28.692 28.738 0.066 0.000 0.903 191 Q HN 0.299 nan 8.270 nan 0.000 0.433 192 R N -0.349 120.229 120.500 0.130 0.000 2.073 192 R HA -0.034 4.306 4.340 0.001 0.000 0.229 192 R C 2.118 178.516 176.300 0.163 0.000 1.120 192 R CA 0.494 56.673 56.100 0.132 0.000 0.967 192 R CB -0.700 29.688 30.300 0.146 0.000 0.862 192 R HN 0.226 nan 8.270 nan 0.000 0.436 193 F N 1.926 121.910 119.950 0.057 0.000 2.095 193 F HA -0.193 4.334 4.527 0.000 0.000 0.298 193 F C 2.253 178.115 175.800 0.103 0.000 1.104 193 F CA 1.204 59.259 58.000 0.091 0.000 1.232 193 F CB -0.590 38.469 39.000 0.099 0.000 0.987 193 F HN 0.027 nan 8.300 nan 0.000 0.475 194 A N 0.593 123.412 122.820 -0.001 0.000 1.892 194 A HA -0.203 4.117 4.320 0.001 0.000 0.218 194 A C 2.365 179.888 177.584 -0.102 0.000 1.188 194 A CA 2.195 54.175 52.037 -0.096 0.000 0.631 194 A CB -1.247 17.759 19.000 0.010 0.000 0.822 194 A HN 0.505 nan 8.150 nan 0.000 0.447 195 L N -1.321 119.888 121.223 -0.024 0.000 2.095 195 L HA -0.070 4.270 4.340 0.001 0.000 0.204 195 L C 2.997 179.868 176.870 0.001 0.000 1.080 195 L CA 0.893 55.734 54.840 0.003 0.000 0.759 195 L CB -0.445 41.644 42.059 0.050 0.000 0.914 195 L HN 0.416 nan 8.230 nan 0.000 0.439 196 A N -0.165 122.666 122.820 0.019 0.000 2.066 196 A HA -0.120 4.201 4.320 0.001 0.000 0.218 196 A C 2.285 179.931 177.584 0.102 0.000 1.157 196 A CA 1.447 53.544 52.037 0.099 0.000 0.670 196 A CB -0.414 18.661 19.000 0.126 0.000 0.804 196 A HN 0.477 nan 8.150 nan 0.000 0.453 197 S N -0.176 115.459 115.700 -0.108 0.000 2.605 197 S HA 0.094 4.564 4.470 0.001 0.000 0.217 197 S C 0.860 175.370 174.600 -0.150 0.000 0.958 197 S CA 0.395 58.469 58.200 -0.210 0.000 0.919 197 S CB -1.205 61.610 63.200 -0.642 0.000 0.780 197 S HN 0.661 nan 8.310 nan 0.000 0.507 198 T N -0.178 114.319 114.554 -0.094 0.000 2.899 198 T HA 0.350 4.701 4.350 0.001 0.000 0.295 198 T C -1.793 172.878 174.700 -0.048 0.000 1.033 198 T CA -1.372 60.688 62.100 -0.067 0.000 1.084 198 T CB 0.820 69.660 68.868 -0.046 0.000 0.979 198 T HN -0.086 nan 8.240 nan 0.000 0.532 199 P HA -0.086 nan 4.420 nan 0.000 0.215 199 P C 1.604 178.893 177.300 -0.019 0.000 1.157 199 P CA 0.982 64.063 63.100 -0.032 0.000 0.868 199 P CB 0.054 31.737 31.700 -0.027 0.000 0.788 200 E N -0.512 119.680 120.200 -0.014 0.000 2.114 200 E HA -0.174 4.177 4.350 0.001 0.000 0.199 200 E C 2.004 178.604 176.600 0.000 0.000 1.008 200 E CA 1.492 57.892 56.400 -0.000 0.000 0.810 200 E CB -0.301 29.399 29.700 0.000 0.000 0.739 200 E HN 0.208 nan 8.360 nan 0.000 0.456 201 S N 0.361 116.055 115.700 -0.010 0.000 2.325 201 S HA -0.017 4.453 4.470 0.001 0.000 0.214 201 S C 2.052 176.642 174.600 -0.017 0.000 1.031 201 S CA 0.345 58.533 58.200 -0.019 0.000 0.972 201 S CB -0.160 63.039 63.200 -0.003 0.000 0.908 201 S HN 0.174 nan 8.310 nan 0.000 0.453 202 L N 1.255 122.472 121.223 -0.010 0.000 2.129 202 L HA -0.186 4.154 4.340 0.001 0.000 0.212 202 L C 2.583 179.443 176.870 -0.016 0.000 1.087 202 L CA 1.120 55.949 54.840 -0.018 0.000 0.757 202 L CB -0.916 41.108 42.059 -0.058 0.000 0.896 202 L HN 0.343 nan 8.230 nan 0.000 0.434 203 T N -0.577 113.971 114.554 -0.009 0.000 2.737 203 T HA -0.141 4.210 4.350 0.001 0.000 0.265 203 T C 1.960 176.677 174.700 0.027 0.000 1.038 203 T CA 1.365 63.468 62.100 0.005 0.000 1.144 203 T CB -0.094 68.781 68.868 0.011 0.000 0.866 203 T HN 0.480 nan 8.240 nan 0.000 0.434 204 A N 0.866 123.704 122.820 0.029 0.000 1.898 204 A HA -0.084 4.236 4.320 0.001 0.000 0.216 204 A C 2.540 180.149 177.584 0.042 0.000 1.181 204 A CA 2.035 54.111 52.037 0.064 0.000 0.620 204 A CB -1.203 17.802 19.000 0.010 0.000 0.819 204 A HN 0.460 nan 8.150 nan 0.000 0.442 205 T N -0.369 114.170 114.554 -0.025 0.000 2.720 205 T HA -0.165 4.185 4.350 0.001 0.000 0.268 205 T C 2.097 176.819 174.700 0.038 0.000 1.037 205 T CA 1.841 63.934 62.100 -0.011 0.000 1.144 205 T CB -0.214 68.660 68.868 0.010 0.000 0.864 205 T HN 0.500 nan 8.240 nan 0.000 0.444 206 R N 0.750 121.268 120.500 0.031 0.000 2.066 206 R HA 0.088 4.429 4.340 0.001 0.000 0.232 206 R C 2.795 179.128 176.300 0.055 0.000 1.131 206 R CA 1.278 57.397 56.100 0.031 0.000 0.955 206 R CB -0.523 29.781 30.300 0.006 0.000 0.851 206 R HN 0.361 nan 8.270 nan 0.000 0.432 207 A N 1.080 123.935 122.820 0.059 0.000 1.908 207 A HA -0.220 4.100 4.320 0.001 0.000 0.218 207 A C 2.119 179.796 177.584 0.155 0.000 1.181 207 A CA 1.521 53.568 52.037 0.016 0.000 0.627 207 A CB -0.567 18.418 19.000 -0.025 0.000 0.818 207 A HN 0.281 nan 8.150 nan 0.000 0.445 208 M N 0.120 119.914 119.600 0.325 0.000 2.073 208 M HA -0.163 4.317 4.480 0.001 0.000 0.258 208 M C 2.116 178.663 176.300 0.412 0.000 1.070 208 M CA 2.406 57.950 55.300 0.407 0.000 1.103 208 M CB -1.478 31.163 32.600 0.069 0.000 1.321 208 M HN 0.383 nan 8.290 nan 0.000 0.405 209 G N 0.888 109.831 108.800 0.239 0.000 2.459 209 G HA2 -0.239 3.721 3.960 0.001 0.000 0.217 209 G HA3 -0.239 3.721 3.960 0.001 0.000 0.217 209 G C 1.564 176.622 174.900 0.262 0.000 1.183 209 G CA 0.776 45.999 45.100 0.205 0.000 0.776 209 G HN 0.403 nan 8.290 nan 0.000 0.552 210 K N 1.420 121.924 120.400 0.173 0.000 2.044 210 K HA -0.144 4.176 4.320 0.001 0.000 0.210 210 K C 2.934 179.643 176.600 0.183 0.000 1.049 210 K CA 1.626 57.994 56.287 0.134 0.000 0.927 210 K CB -1.048 31.486 32.500 0.057 0.000 0.713 210 K HN 0.507 nan 8.250 nan 0.000 0.443 211 S N 0.318 116.141 115.700 0.205 0.000 2.462 211 S HA -0.120 4.351 4.470 0.001 0.000 0.243 211 S C 1.866 176.593 174.600 0.212 0.000 1.003 211 S CA 0.817 59.132 58.200 0.191 0.000 0.970 211 S CB -0.614 62.756 63.200 0.284 0.000 0.762 211 S HN 0.209 nan 8.310 nan 0.000 0.510 212 F N 1.627 121.695 119.950 0.195 0.000 2.748 212 F HA 0.393 4.920 4.527 0.001 0.000 0.299 212 F C 1.914 177.831 175.800 0.195 0.000 1.154 212 F CA 0.500 58.624 58.000 0.207 0.000 1.446 212 F CB 0.083 39.193 39.000 0.182 0.000 1.112 212 F HN 0.366 nan 8.300 nan 0.000 0.584 213 A N -0.183 122.811 122.820 0.289 0.000 2.705 213 A HA 0.598 4.918 4.320 0.001 0.000 0.294 213 A C 0.703 178.380 177.584 0.157 0.000 1.039 213 A CA 0.021 52.167 52.037 0.183 0.000 1.005 213 A CB -0.856 18.208 19.000 0.106 0.000 1.192 213 A HN 0.199 nan 8.150 nan 0.000 0.513 214 G N -1.929 106.994 108.800 0.205 0.000 2.613 214 G HA2 0.498 4.459 3.960 0.001 0.000 0.303 214 G HA3 0.498 4.459 3.960 0.001 0.000 0.303 214 G C 1.146 176.212 174.900 0.277 0.000 1.312 214 G CA 0.132 45.334 45.100 0.170 0.000 1.036 214 G HN 0.650 nan 8.290 nan 0.000 0.513 215 A N -0.159 122.775 122.820 0.190 0.000 1.948 215 A HA -0.090 4.231 4.320 0.001 0.000 0.220 215 A C 1.607 179.238 177.584 0.079 0.000 1.177 215 A CA 2.287 54.438 52.037 0.190 0.000 0.636 215 A CB -0.452 18.601 19.000 0.087 0.000 0.815 215 A HN 0.583 nan 8.150 nan 0.000 0.449 216 D N -0.421 119.989 120.400 0.018 0.000 2.434 216 D HA 0.096 4.736 4.640 0.001 0.000 0.232 216 D C 0.948 177.159 176.300 -0.149 0.000 1.166 216 D CA -0.131 53.795 54.000 -0.124 0.000 0.830 216 D CB -1.196 39.564 40.800 -0.068 0.000 0.960 216 D HN 0.578 nan 8.370 nan 0.000 0.497 217 F N 0.431 120.388 119.950 0.011 0.000 2.236 217 F HA -0.085 4.443 4.527 0.001 0.000 0.302 217 F C 1.707 177.519 175.800 0.021 0.000 1.073 217 F CA 0.742 58.761 58.000 0.032 0.000 1.336 217 F CB -0.609 38.435 39.000 0.073 0.000 1.040 217 F HN -0.050 nan 8.300 nan 0.000 0.507 218 E N 0.929 120.667 120.200 -0.771 0.000 2.209 218 E HA -0.179 4.171 4.350 0.001 0.000 0.196 218 E C 2.408 178.878 176.600 -0.216 0.000 0.993 218 E CA 0.842 56.975 56.400 -0.446 0.000 0.819 218 E CB -0.305 29.072 29.700 -0.539 0.000 0.745 218 E HN 0.581 nan 8.360 nan 0.000 0.477 219 A N 0.621 123.328 122.820 -0.189 0.000 2.076 219 A HA -0.106 4.214 4.320 0.001 0.000 0.220 219 A C 2.224 179.766 177.584 -0.070 0.000 1.160 219 A CA 1.558 53.518 52.037 -0.129 0.000 0.653 219 A CB -0.537 18.393 19.000 -0.116 0.000 0.801 219 A HN 0.344 nan 8.150 nan 0.000 0.455 220 G N -1.379 107.411 108.800 -0.016 0.000 2.683 220 G HA2 0.191 4.151 3.960 0.001 0.000 0.213 220 G HA3 0.191 4.151 3.960 0.001 0.000 0.213 220 G C 0.887 175.894 174.900 0.179 0.000 1.142 220 G CA 0.008 45.164 45.100 0.093 0.000 0.793 220 G HN 0.477 nan 8.290 nan 0.000 0.534 221 M N 1.492 121.131 119.600 0.065 0.000 3.690 221 M HA 0.332 4.812 4.480 0.001 0.000 0.209 221 M C 1.244 177.321 176.300 -0.372 0.000 1.403 221 M CA -0.114 55.141 55.300 -0.076 0.000 1.621 221 M CB 0.340 32.846 32.600 -0.156 0.000 1.056 221 M HN 0.089 nan 8.290 nan 0.000 0.593 222 M N 0.260 119.819 119.600 -0.068 0.000 2.557 222 M HA -0.077 4.404 4.480 0.001 0.000 0.259 222 M C 1.685 177.973 176.300 -0.019 0.000 1.086 222 M CA 1.060 56.329 55.300 -0.051 0.000 1.096 222 M CB -0.253 32.388 32.600 0.068 0.000 1.424 222 M HN 0.729 nan 8.290 nan 0.000 0.488 223 W N 0.954 122.320 121.300 0.110 0.000 2.468 223 W HA -0.100 4.561 4.660 0.000 0.000 0.262 223 W C 1.115 177.703 176.519 0.115 0.000 1.241 223 W CA 0.435 57.847 57.345 0.111 0.000 1.232 223 W CB -1.194 28.328 29.460 0.104 0.000 1.124 223 W HN 0.242 nan 8.180 nan 0.000 0.597 224 R N 0.939 121.154 120.500 -0.475 0.000 2.276 224 R HA -0.002 4.338 4.340 0.001 0.000 0.203 224 R C 1.437 177.731 176.300 -0.010 0.000 1.017 224 R CA 1.273 57.161 56.100 -0.354 0.000 1.010 224 R CB -0.047 29.869 30.300 -0.640 0.000 0.900 224 R HN 0.338 nan 8.270 nan 0.000 0.469 225 E N -0.231 119.945 120.200 -0.039 0.000 2.508 225 E HA -0.030 4.321 4.350 0.001 0.000 0.217 225 E C 1.559 178.037 176.600 -0.204 0.000 0.896 225 E CA 0.263 56.591 56.400 -0.120 0.000 1.118 225 E CB 0.723 30.317 29.700 -0.176 0.000 1.133 225 E HN 0.133 nan 8.360 nan 0.000 0.526 226 V N 0.672 120.578 119.914 -0.014 0.000 3.026 226 V HA -0.255 3.865 4.120 0.001 0.000 0.265 226 V C 2.257 178.361 176.094 0.016 0.000 1.121 226 V CA 1.414 63.717 62.300 0.003 0.000 1.142 226 V CB -1.530 30.352 31.823 0.098 0.000 0.730 226 V HN 0.405 nan 8.190 nan 0.000 0.503 227 Y N 1.645 121.969 120.300 0.040 0.000 2.384 227 Y HA 0.003 4.553 4.550 0.000 0.000 0.289 227 Y C 2.328 178.240 175.900 0.020 0.000 1.152 227 Y CA 1.326 59.447 58.100 0.035 0.000 1.258 227 Y CB -0.772 37.707 38.460 0.032 0.000 0.979 227 Y HN 0.148 nan 8.280 nan 0.000 0.549 228 R N 0.777 120.929 120.500 -0.580 0.000 2.275 228 R HA 0.205 4.545 4.340 0.001 0.000 0.199 228 R C 0.169 176.368 176.300 -0.168 0.000 0.989 228 R CA -0.001 55.838 56.100 -0.435 0.000 1.016 228 R CB -0.085 29.877 30.300 -0.564 0.000 0.918 228 R HN 0.303 nan 8.270 nan 0.000 0.473 229 L N 1.232 122.397 121.223 -0.096 0.000 2.455 229 L HA 0.081 4.421 4.340 0.001 0.000 0.272 229 L C 1.198 178.073 176.870 0.008 0.000 1.174 229 L CA 0.377 55.201 54.840 -0.028 0.000 0.869 229 L CB 0.720 42.787 42.059 0.015 0.000 1.130 229 L HN 0.102 nan 8.230 nan 0.000 0.474 230 R N 0.961 121.467 120.500 0.010 0.000 2.335 230 R HA 0.056 4.397 4.340 0.001 0.000 0.210 230 R C 0.248 176.569 176.300 0.035 0.000 0.892 230 R CA -0.201 55.913 56.100 0.022 0.000 1.048 230 R CB 0.380 30.686 30.300 0.009 0.000 1.067 230 R HN 0.640 nan 8.270 nan 0.000 0.524 231 Q N 1.815 121.641 119.800 0.043 0.000 2.256 231 Q HA 0.349 4.689 4.340 0.001 0.000 0.232 231 Q C -2.629 173.423 176.000 0.087 0.000 0.965 231 Q CA -2.368 53.466 55.803 0.051 0.000 0.908 231 Q CB 0.327 29.097 28.738 0.053 0.000 1.209 231 Q HN -0.222 nan 8.270 nan 0.000 0.489 232 P HA 0.134 nan 4.420 nan 0.000 0.271 232 P C -1.021 176.488 177.300 0.348 0.000 1.216 232 P CA -0.123 63.095 63.100 0.196 0.000 0.771 232 P CB 0.765 32.516 31.700 0.084 0.000 0.864 233 V N 4.682 124.809 119.914 0.354 0.000 2.482 233 V HA 0.248 4.368 4.120 0.001 0.000 0.295 233 V C -0.451 175.680 176.094 0.062 0.000 1.026 233 V CA -0.627 61.819 62.300 0.243 0.000 0.856 233 V CB 1.750 33.666 31.823 0.156 0.000 1.001 233 V HN 0.328 nan 8.190 nan 0.000 0.424 234 L N 6.950 128.031 121.223 -0.236 0.000 2.264 234 L HA 0.581 4.921 4.340 0.001 0.000 0.287 234 L C -0.501 176.283 176.870 -0.144 0.000 1.039 234 L CA 0.181 54.741 54.840 -0.467 0.000 0.829 234 L CB 0.786 42.110 42.059 -1.225 0.000 1.211 234 L HN 0.533 nan 8.230 nan 0.000 0.427 235 L N 6.424 127.654 121.223 0.012 0.000 2.305 235 L HA 0.454 4.795 4.340 0.001 0.000 0.281 235 L C -0.332 176.651 176.870 0.187 0.000 1.085 235 L CA -0.091 54.846 54.840 0.162 0.000 0.813 235 L CB 0.806 43.064 42.059 0.333 0.000 1.157 235 L HN 0.525 nan 8.230 nan 0.000 0.436 236 I N 2.389 123.060 120.570 0.168 0.000 2.447 236 I HA 0.370 4.540 4.170 0.001 0.000 0.287 236 I C -0.905 175.322 176.117 0.184 0.000 1.023 236 I CA -0.445 60.983 61.300 0.214 0.000 1.083 236 I CB 2.067 40.212 38.000 0.241 0.000 1.245 236 I HN 0.543 nan 8.210 nan 0.000 0.434 237 W N 3.818 125.194 121.300 0.127 0.000 2.844 237 W HA 0.560 5.221 4.660 0.000 0.000 0.340 237 W C -0.084 176.532 176.519 0.162 0.000 1.093 237 W CA -0.803 56.616 57.345 0.122 0.000 1.212 237 W CB 2.628 32.132 29.460 0.072 0.000 1.422 237 W HN 0.519 nan 8.180 nan 0.000 0.515 238 G N 2.354 111.370 108.800 0.361 0.000 2.339 238 G HA2 0.186 4.146 3.960 0.001 0.000 0.287 238 G HA3 0.186 4.146 3.960 0.001 0.000 0.287 238 G C 0.702 175.767 174.900 0.274 0.000 1.163 238 G CA -0.427 44.843 45.100 0.283 0.000 0.872 238 G HN 0.682 nan 8.290 nan 0.000 0.464 239 R N 1.307 121.905 120.500 0.163 0.000 2.105 239 R HA -0.112 4.228 4.340 0.001 0.000 0.239 239 R C 0.923 177.270 176.300 0.079 0.000 1.135 239 R CA 1.537 57.689 56.100 0.087 0.000 0.967 239 R CB 0.116 30.419 30.300 0.004 0.000 0.861 239 R HN 0.527 nan 8.270 nan 0.000 0.442 240 E N 0.912 121.151 120.200 0.066 0.000 2.335 240 E HA 0.035 4.385 4.350 0.001 0.000 0.191 240 E C -0.968 175.704 176.600 0.120 0.000 1.077 240 E CA -0.100 56.353 56.400 0.090 0.000 1.010 240 E CB 0.215 29.992 29.700 0.128 0.000 1.141 240 E HN 0.191 nan 8.360 nan 0.000 0.452 241 D N 0.913 121.417 120.400 0.173 0.000 2.382 241 D HA 0.001 4.641 4.640 0.001 0.000 0.259 241 D C 0.485 176.853 176.300 0.114 0.000 1.224 241 D CA 0.298 54.412 54.000 0.191 0.000 0.894 241 D CB 0.587 41.598 40.800 0.351 0.000 1.127 241 D HN 0.136 nan 8.370 nan 0.000 0.487 242 R N 2.496 123.008 120.500 0.020 0.000 2.334 242 R HA 0.095 4.435 4.340 0.001 0.000 0.212 242 R C 1.504 177.756 176.300 -0.080 0.000 0.897 242 R CA -0.070 56.015 56.100 -0.026 0.000 1.056 242 R CB 0.719 30.987 30.300 -0.053 0.000 1.046 242 R HN 0.285 nan 8.270 nan 0.000 0.513 243 V N 0.605 120.411 119.914 -0.181 0.000 2.403 243 V HA -0.014 4.106 4.120 0.001 0.000 0.239 243 V C 0.329 176.348 176.094 -0.124 0.000 1.041 243 V CA 1.089 63.221 62.300 -0.280 0.000 1.051 243 V CB -0.059 31.289 31.823 -0.791 0.000 0.704 243 V HN 0.256 nan 8.190 nan 0.000 0.472 244 N N 1.179 119.858 118.700 -0.034 0.000 2.696 244 N HA 0.354 5.094 4.740 0.001 0.000 0.246 244 N C -2.930 172.832 175.510 0.419 0.000 1.057 244 N CA -1.258 51.917 53.050 0.207 0.000 0.867 244 N CB 1.939 40.591 38.487 0.274 0.000 1.141 244 N HN 0.298 nan 8.380 nan 0.000 0.517 245 P HA 0.009 nan 4.420 nan 0.000 0.274 245 P C 0.864 178.242 177.300 0.131 0.000 1.246 245 P CA -0.619 62.617 63.100 0.227 0.000 0.795 245 P CB 0.948 32.708 31.700 0.099 0.000 1.006 246 L N 1.822 123.009 121.223 -0.059 0.000 2.129 246 L HA -0.203 4.138 4.340 0.001 0.000 0.212 246 L C 1.582 178.152 176.870 -0.500 0.000 1.087 246 L CA 2.034 56.566 54.840 -0.513 0.000 0.757 246 L CB -1.376 40.528 42.059 -0.258 0.000 0.896 246 L HN 0.391 nan 8.230 nan 0.000 0.434 247 D N -1.582 118.702 120.400 -0.194 0.000 2.311 247 D HA -0.159 4.481 4.640 0.001 0.000 0.212 247 D C 1.956 178.149 176.300 -0.177 0.000 0.972 247 D CA 1.071 55.014 54.000 -0.094 0.000 0.887 247 D CB -0.645 40.243 40.800 0.147 0.000 0.915 247 D HN 0.478 nan 8.370 nan 0.000 0.497 248 G N 0.490 109.164 108.800 -0.209 0.000 2.598 248 G HA2 0.064 4.024 3.960 0.001 0.000 0.215 248 G HA3 0.064 4.024 3.960 0.001 0.000 0.215 248 G C 1.640 176.403 174.900 -0.228 0.000 1.131 248 G CA 0.522 45.557 45.100 -0.109 0.000 0.785 248 G HN 0.462 nan 8.290 nan 0.000 0.539 249 A N 0.213 122.616 122.820 -0.694 0.000 2.119 249 A HA 0.311 4.631 4.320 0.001 0.000 0.216 249 A C 2.249 179.698 177.584 -0.225 0.000 1.152 249 A CA 0.359 51.979 52.037 -0.694 0.000 0.708 249 A CB -0.133 18.173 19.000 -1.157 0.000 0.805 249 A HN 0.357 nan 8.150 nan 0.000 0.460 250 L N -0.812 120.299 121.223 -0.186 0.000 2.023 250 L HA -0.122 4.219 4.340 0.001 0.000 0.205 250 L C 2.474 179.326 176.870 -0.030 0.000 1.073 250 L CA 1.039 55.820 54.840 -0.099 0.000 0.745 250 L CB -0.702 41.301 42.059 -0.093 0.000 0.900 250 L HN 0.218 nan 8.230 nan 0.000 0.435 251 V N 0.336 120.240 119.914 -0.016 0.000 2.332 251 V HA -0.300 3.820 4.120 0.001 0.000 0.248 251 V C 2.767 178.929 176.094 0.114 0.000 1.055 251 V CA 1.873 64.206 62.300 0.055 0.000 1.038 251 V CB -0.940 30.936 31.823 0.088 0.000 0.651 251 V HN 0.479 nan 8.190 nan 0.000 0.450 252 A N -0.153 122.746 122.820 0.130 0.000 1.898 252 A HA -0.178 4.143 4.320 0.001 0.000 0.216 252 A C 2.160 179.818 177.584 0.122 0.000 1.181 252 A CA 1.996 54.130 52.037 0.161 0.000 0.620 252 A CB -0.579 18.546 19.000 0.208 0.000 0.819 252 A HN 0.455 nan 8.150 nan 0.000 0.442 253 L N -0.088 121.184 121.223 0.082 0.000 2.046 253 L HA -0.134 4.207 4.340 0.001 0.000 0.208 253 L C 2.247 179.152 176.870 0.059 0.000 1.077 253 L CA 2.807 57.684 54.840 0.062 0.000 0.747 253 L CB -0.533 41.537 42.059 0.019 0.000 0.896 253 L HN 0.381 nan 8.230 nan 0.000 0.432 254 K N -0.781 119.651 120.400 0.053 0.000 2.062 254 K HA -0.106 4.215 4.320 0.001 0.000 0.205 254 K C 1.983 178.626 176.600 0.071 0.000 1.051 254 K CA 2.039 58.356 56.287 0.050 0.000 0.941 254 K CB -0.607 31.915 32.500 0.036 0.000 0.719 254 K HN 0.564 nan 8.250 nan 0.000 0.440 255 T N -1.777 112.838 114.554 0.101 0.000 3.035 255 T HA 0.204 4.554 4.350 0.001 0.000 0.259 255 T C 0.899 175.689 174.700 0.149 0.000 1.078 255 T CA -0.046 62.133 62.100 0.133 0.000 1.132 255 T CB -0.293 68.683 68.868 0.180 0.000 0.900 255 T HN 0.080 nan 8.240 nan 0.000 0.480 256 I N 3.455 124.104 120.570 0.132 0.000 2.421 256 I HA 0.184 4.354 4.170 0.001 0.000 0.291 256 I C -1.475 174.703 176.117 0.102 0.000 1.089 256 I CA -2.106 59.266 61.300 0.120 0.000 1.354 256 I CB 1.321 39.391 38.000 0.118 0.000 1.413 256 I HN 0.037 nan 8.210 nan 0.000 0.513 257 P HA -0.147 nan 4.420 nan 0.000 0.215 257 P C 0.666 178.014 177.300 0.079 0.000 1.157 257 P CA 1.491 64.640 63.100 0.081 0.000 0.874 257 P CB 0.136 31.881 31.700 0.075 0.000 0.790 258 R N -0.663 119.889 120.500 0.087 0.000 2.978 258 R HA 0.447 4.787 4.340 0.001 0.000 0.298 258 R C 0.222 176.599 176.300 0.127 0.000 1.296 258 R CA -0.465 55.694 56.100 0.098 0.000 1.181 258 R CB -0.005 30.351 30.300 0.093 0.000 1.348 258 R HN 0.123 nan 8.270 nan 0.000 0.585 259 A N 1.103 123.990 122.820 0.111 0.000 2.407 259 A HA 0.228 4.548 4.320 0.001 0.000 0.248 259 A C -0.071 177.569 177.584 0.094 0.000 1.082 259 A CA 0.051 52.153 52.037 0.109 0.000 0.785 259 A CB 0.510 19.569 19.000 0.098 0.000 1.020 259 A HN 0.316 nan 8.150 nan 0.000 0.489 260 Q N -0.530 119.312 119.800 0.071 0.000 2.451 260 Q HA 0.667 5.007 4.340 0.001 0.000 0.281 260 Q C -1.648 174.367 176.000 0.025 0.000 1.099 260 Q CA -0.835 54.992 55.803 0.040 0.000 0.806 260 Q CB 2.519 31.272 28.738 0.026 0.000 1.419 260 Q HN 0.639 nan 8.270 nan 0.000 0.427 261 L N 0.590 121.829 121.223 0.027 0.000 2.410 261 L HA 0.512 4.852 4.340 0.001 0.000 0.270 261 L C -1.825 175.059 176.870 0.024 0.000 0.983 261 L CA -0.242 54.628 54.840 0.050 0.000 0.822 261 L CB 1.858 43.940 42.059 0.039 0.000 1.285 261 L HN 0.710 nan 8.230 nan 0.000 0.409 262 H N 3.151 122.185 119.070 -0.060 0.000 2.547 262 H HA 0.779 5.335 4.556 0.000 0.000 0.342 262 H C -1.495 173.715 175.328 -0.197 0.000 1.048 262 H CA -0.501 55.434 56.048 -0.189 0.000 1.204 262 H CB 1.716 31.309 29.762 -0.282 0.000 1.493 262 H HN 0.489 nan 8.280 nan 0.000 0.511 263 V N 6.152 125.821 119.914 -0.408 0.000 2.448 263 V HA 0.277 4.397 4.120 0.001 0.000 0.295 263 V C -0.780 175.128 176.094 -0.310 0.000 1.025 263 V CA -0.673 61.517 62.300 -0.182 0.000 0.859 263 V CB 1.031 32.792 31.823 -0.103 0.000 0.988 263 V HN 0.612 nan 8.190 nan 0.000 0.431 264 F N 2.593 122.609 119.950 0.110 0.000 2.404 264 F HA 0.656 5.183 4.527 0.001 0.000 0.354 264 F C 1.104 176.897 175.800 -0.011 0.000 1.122 264 F CA -0.454 57.589 58.000 0.071 0.000 1.080 264 F CB 1.414 40.477 39.000 0.105 0.000 1.131 264 F HN 0.595 nan 8.300 nan 0.000 0.471 265 G N 1.605 110.472 108.800 0.111 0.000 2.527 265 G HA2 0.327 4.287 3.960 0.001 0.000 0.248 265 G HA3 0.327 4.287 3.960 0.001 0.000 0.248 265 G C -0.322 174.507 174.900 -0.119 0.000 1.231 265 G CA -0.410 44.675 45.100 -0.025 0.000 0.838 265 G HN 0.792 nan 8.290 nan 0.000 0.570 266 Q N -1.983 117.579 119.800 -0.398 0.000 2.464 266 Q HA -0.191 4.149 4.340 0.001 0.000 0.304 266 Q C -0.349 175.371 176.000 -0.468 0.000 1.401 266 Q CA 0.601 55.904 55.803 -0.833 0.000 0.806 266 Q CB -2.002 26.490 28.738 -0.410 0.000 1.134 266 Q HN 0.611 nan 8.270 nan 0.000 0.411 267 C N -1.000 118.119 119.300 -0.302 0.000 2.931 267 C HA 0.739 5.200 4.460 0.001 0.000 0.370 267 C C 0.961 175.986 174.990 0.058 0.000 1.071 267 C CA 0.189 59.196 59.018 -0.018 0.000 1.266 267 C CB 1.228 29.000 27.740 0.054 0.000 1.691 267 C HN 0.671 nan 8.230 nan 0.000 0.511 268 G N 2.008 110.871 108.800 0.104 0.000 2.695 268 G HA2 0.270 4.230 3.960 0.001 0.000 0.213 268 G HA3 0.270 4.230 3.960 0.001 0.000 0.213 268 G C 0.626 175.584 174.900 0.097 0.000 1.406 268 G CA 0.361 45.516 45.100 0.093 0.000 1.049 268 G HN 0.987 nan 8.290 nan 0.000 0.573 269 H N -1.379 117.652 119.070 -0.065 0.000 2.491 269 H HA -0.009 4.547 4.556 0.001 0.000 0.290 269 H C 0.371 175.753 175.328 0.091 0.000 1.050 269 H CA 0.657 56.677 56.048 -0.046 0.000 1.309 269 H CB 0.076 29.765 29.762 -0.123 0.000 1.392 269 H HN 0.271 nan 8.280 nan 0.000 0.554 270 W N 1.408 122.609 121.300 -0.167 0.000 1.611 270 W HA 0.234 4.894 4.660 0.000 0.000 0.395 270 W C 0.939 177.316 176.519 -0.236 0.000 0.698 270 W CA -0.750 56.443 57.345 -0.253 0.000 1.845 270 W CB -0.574 28.779 29.460 -0.179 0.000 1.818 270 W HN -0.004 nan 8.180 nan 0.000 0.270 271 V N 1.663 121.526 119.914 -0.086 0.000 2.324 271 V HA -0.349 3.772 4.120 0.001 0.000 0.250 271 V C 2.810 178.736 176.094 -0.281 0.000 1.060 271 V CA 2.532 64.743 62.300 -0.148 0.000 1.042 271 V CB -0.419 31.317 31.823 -0.144 0.000 0.650 271 V HN 0.415 nan 8.190 nan 0.000 0.450 272 Q N -0.133 119.378 119.800 -0.481 0.000 2.364 272 Q HA -0.112 4.228 4.340 0.001 0.000 0.207 272 Q C 1.942 177.858 176.000 -0.140 0.000 0.970 272 Q CA 1.896 57.370 55.803 -0.549 0.000 0.888 272 Q CB -0.463 27.904 28.738 -0.618 0.000 0.951 272 Q HN 0.510 nan 8.270 nan 0.000 0.469 273 V N 1.284 121.144 119.914 -0.090 0.000 2.403 273 V HA -0.083 4.037 4.120 0.001 0.000 0.239 273 V C 2.195 178.387 176.094 0.164 0.000 1.041 273 V CA 1.393 63.714 62.300 0.034 0.000 1.051 273 V CB -0.309 31.542 31.823 0.045 0.000 0.704 273 V HN 0.253 nan 8.190 nan 0.000 0.472 274 E N 0.396 120.661 120.200 0.108 0.000 2.204 274 E HA -0.095 4.255 4.350 0.001 0.000 0.194 274 E C 0.685 177.262 176.600 -0.038 0.000 0.989 274 E CA 0.687 57.132 56.400 0.075 0.000 0.824 274 E CB 0.114 29.859 29.700 0.074 0.000 0.756 274 E HN 0.350 nan 8.360 nan 0.000 0.477 275 K N 0.522 120.840 120.400 -0.137 0.000 3.084 275 K HA 0.097 4.417 4.320 0.001 0.000 0.210 275 K C 0.778 177.229 176.600 -0.249 0.000 1.137 275 K CA -0.236 55.838 56.287 -0.355 0.000 1.010 275 K CB 0.113 32.141 32.500 -0.787 0.000 0.806 275 K HN 0.102 nan 8.250 nan 0.000 0.460 276 F N 0.168 120.069 119.950 -0.081 0.000 2.091 276 F HA -0.202 4.325 4.527 0.001 0.000 0.299 276 F C 1.345 177.184 175.800 0.066 0.000 1.103 276 F CA 1.247 59.262 58.000 0.024 0.000 1.228 276 F CB -0.249 38.752 39.000 0.002 0.000 0.984 276 F HN -0.053 nan 8.300 nan 0.000 0.477 277 D N 0.807 120.788 120.400 -0.698 0.000 2.078 277 D HA -0.152 4.488 4.640 0.001 0.000 0.193 277 D C 2.088 178.299 176.300 -0.150 0.000 0.990 277 D CA 1.938 55.731 54.000 -0.345 0.000 0.827 277 D CB -0.477 40.038 40.800 -0.474 0.000 0.975 277 D HN 0.432 nan 8.370 nan 0.000 0.451 278 E N 0.155 120.231 120.200 -0.207 0.000 2.085 278 E HA -0.167 4.184 4.350 0.001 0.000 0.194 278 E C 1.875 178.480 176.600 0.008 0.000 0.994 278 E CA 0.645 56.988 56.400 -0.094 0.000 0.801 278 E CB -0.439 29.168 29.700 -0.155 0.000 0.743 278 E HN 0.315 nan 8.360 nan 0.000 0.453 279 F N 1.801 121.666 119.950 -0.142 0.000 2.102 279 F HA -0.189 4.338 4.527 0.001 0.000 0.298 279 F C 1.634 177.445 175.800 0.018 0.000 1.105 279 F CA 1.357 59.350 58.000 -0.012 0.000 1.239 279 F CB -0.230 38.758 39.000 -0.020 0.000 0.991 279 F HN -0.077 nan 8.300 nan 0.000 0.474 280 N N 1.154 119.790 118.700 -0.106 0.000 2.069 280 N HA -0.195 4.545 4.740 0.001 0.000 0.191 280 N C 1.759 177.143 175.510 -0.211 0.000 1.031 280 N CA 1.890 54.829 53.050 -0.186 0.000 0.852 280 N CB -0.467 38.056 38.487 0.059 0.000 1.018 280 N HN 0.432 nan 8.380 nan 0.000 0.423 281 K N 0.199 120.523 120.400 -0.128 0.000 2.057 281 K HA -0.066 4.254 4.320 0.001 0.000 0.206 281 K C 1.913 178.442 176.600 -0.117 0.000 1.050 281 K CA 0.548 56.770 56.287 -0.108 0.000 0.935 281 K CB -0.258 32.206 32.500 -0.061 0.000 0.715 281 K HN 0.005 nan 8.250 nan 0.000 0.439 282 L N 1.498 122.639 121.223 -0.137 0.000 2.042 282 L HA -0.181 4.159 4.340 0.001 0.000 0.210 282 L C 2.133 178.928 176.870 -0.125 0.000 1.076 282 L CA 1.921 56.681 54.840 -0.132 0.000 0.749 282 L CB -0.863 41.101 42.059 -0.159 0.000 0.893 282 L HN 0.169 nan 8.230 nan 0.000 0.432 283 T N -0.440 113.949 114.554 -0.274 0.000 2.708 283 T HA -0.147 4.203 4.350 0.001 0.000 0.266 283 T C 1.992 176.671 174.700 -0.035 0.000 1.037 283 T CA 1.798 63.762 62.100 -0.227 0.000 1.146 283 T CB -0.261 68.296 68.868 -0.518 0.000 0.865 283 T HN 0.259 nan 8.240 nan 0.000 0.435 284 I N 0.891 121.431 120.570 -0.049 0.000 2.163 284 I HA -0.184 3.986 4.170 0.001 0.000 0.243 284 I C 2.736 178.891 176.117 0.064 0.000 1.085 284 I CA 1.409 62.732 61.300 0.037 0.000 1.347 284 I CB -0.332 37.502 38.000 -0.276 0.000 1.044 284 I HN 0.210 nan 8.210 nan 0.000 0.408 285 E N 1.067 121.278 120.200 0.017 0.000 2.077 285 E HA -0.267 4.084 4.350 0.001 0.000 0.193 285 E C 2.041 178.704 176.600 0.106 0.000 0.989 285 E CA 1.486 57.914 56.400 0.047 0.000 0.800 285 E CB -0.383 29.338 29.700 0.035 0.000 0.746 285 E HN 0.378 nan 8.360 nan 0.000 0.452 286 F N 0.475 120.407 119.950 -0.030 0.000 2.171 286 F HA -0.011 4.516 4.527 0.001 0.000 0.300 286 F C 1.526 177.318 175.800 -0.014 0.000 1.090 286 F CA 1.203 59.189 58.000 -0.024 0.000 1.293 286 F CB 0.077 39.051 39.000 -0.044 0.000 1.013 286 F HN 0.046 nan 8.300 nan 0.000 0.486 287 L N -0.229 121.009 121.223 0.025 0.000 2.611 287 L HA 0.294 4.635 4.340 0.001 0.000 0.229 287 L C 1.047 177.966 176.870 0.081 0.000 1.137 287 L CA 0.184 54.983 54.840 -0.068 0.000 0.901 287 L CB -1.195 40.713 42.059 -0.251 0.000 1.098 287 L HN 0.317 nan 8.230 nan 0.000 0.456 288 G N 0.000 108.848 108.800 0.080 0.000 5.446 288 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 288 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 288 G CA 0.000 45.145 45.100 0.076 0.000 0.502 288 G HN 0.000 nan 8.290 nan 0.000 0.925