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 2wud_1_A 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 0.000 177.032 176.870 0.271 0.000 1.165 7 L CA 0.000 54.950 54.840 0.183 0.000 0.813 7 L CB 0.000 42.181 42.059 0.204 0.000 0.961 8 T N -2.343 112.306 114.554 0.158 0.000 2.887 8 T HA 0.519 4.867 4.350 -0.003 0.000 0.292 8 T C 1.070 175.519 174.700 -0.417 0.000 1.087 8 T CA -0.607 61.536 62.100 0.072 0.000 1.009 8 T CB 1.590 70.481 68.868 0.039 0.000 1.203 8 T HN 0.194 nan 8.240 nan 0.000 0.518 9 F N 1.500 120.852 119.950 -0.996 0.000 2.087 9 F HA -0.161 4.362 4.527 -0.006 0.000 0.299 9 F C 2.166 177.651 175.800 -0.525 0.000 1.100 9 F CA 2.044 59.250 58.000 -1.324 0.000 1.226 9 F CB -0.091 38.295 39.000 -1.024 0.000 0.983 9 F HN 0.716 nan 8.300 nan 0.000 0.479 10 E N 0.034 120.249 120.200 0.026 0.000 2.072 10 E HA -0.165 4.183 4.350 -0.003 0.000 0.190 10 E C 2.394 178.958 176.600 -0.060 0.000 0.982 10 E CA 1.430 57.858 56.400 0.045 0.000 0.803 10 E CB -0.466 29.252 29.700 0.030 0.000 0.755 10 E HN 0.478 nan 8.360 nan 0.000 0.453 11 S N -0.201 115.457 115.700 -0.071 0.000 2.423 11 S HA -0.128 4.340 4.470 -0.003 0.000 0.231 11 S C 2.006 176.558 174.600 -0.079 0.000 1.014 11 S CA 1.485 59.653 58.200 -0.052 0.000 0.965 11 S CB -0.550 62.642 63.200 -0.014 0.000 0.785 11 S HN 0.380 nan 8.310 nan 0.000 0.495 12 T N -1.623 112.857 114.554 -0.124 0.000 3.022 12 T HA 0.273 4.621 4.350 -0.003 0.000 0.250 12 T C 0.779 175.299 174.700 -0.301 0.000 1.060 12 T CA 0.253 62.288 62.100 -0.109 0.000 1.013 12 T CB -0.286 68.607 68.868 0.041 0.000 0.982 12 T HN 0.284 nan 8.240 nan 0.000 0.508 13 S N 1.939 117.387 115.700 -0.419 0.000 2.552 13 S HA 0.319 4.787 4.470 -0.003 0.000 0.289 13 S C -0.256 173.951 174.600 -0.654 0.000 1.304 13 S CA -0.350 57.432 58.200 -0.697 0.000 1.063 13 S CB -0.063 62.919 63.200 -0.363 0.000 0.848 13 S HN 0.412 nan 8.310 nan 0.000 0.499 14 R N 2.632 122.496 120.500 -1.059 0.000 2.740 14 R HA 0.478 4.816 4.340 -0.003 0.000 0.273 14 R C -1.652 174.012 176.300 -1.059 0.000 0.998 14 R CA -0.469 55.053 56.100 -0.963 0.000 0.900 14 R CB 1.007 30.465 30.300 -1.403 0.000 1.223 14 R HN 0.590 nan 8.270 nan 0.000 0.466 15 F N 0.030 119.804 119.950 -0.294 0.000 2.546 15 F HA 0.768 5.291 4.527 -0.008 0.000 0.320 15 F C 0.019 175.874 175.800 0.092 0.000 1.076 15 F CA -0.723 57.252 58.000 -0.042 0.000 0.928 15 F CB 2.382 41.398 39.000 0.026 0.000 1.189 15 F HN 0.610 nan 8.300 nan 0.000 0.465 16 A N 1.631 124.680 122.820 0.381 0.000 2.449 16 A HA 0.607 4.925 4.320 -0.003 0.000 0.302 16 A C -1.370 176.337 177.584 0.206 0.000 1.048 16 A CA -0.662 51.540 52.037 0.276 0.000 0.708 16 A CB 1.590 20.747 19.000 0.262 0.000 1.274 16 A HN 0.749 nan 8.150 nan 0.000 0.410 17 E N 1.416 121.700 120.200 0.139 0.000 2.109 17 E HA 0.523 4.871 4.350 -0.003 0.000 0.278 17 E C -0.498 176.147 176.600 0.075 0.000 0.954 17 E CA -0.526 55.936 56.400 0.103 0.000 0.779 17 E CB 1.093 30.840 29.700 0.078 0.000 1.093 17 E HN 0.734 nan 8.360 nan 0.000 0.401 18 V N 1.064 121.018 119.914 0.067 0.000 3.103 18 V HA 0.548 4.666 4.120 -0.003 0.000 0.318 18 V C -0.510 175.610 176.094 0.044 0.000 1.114 18 V CA -1.000 61.326 62.300 0.044 0.000 1.020 18 V CB 1.878 33.716 31.823 0.025 0.000 1.085 18 V HN 0.670 nan 8.190 nan 0.000 0.446 19 D N 0.760 121.182 120.400 0.036 0.000 2.392 19 D HA 0.565 5.203 4.640 -0.003 0.000 0.228 19 D C -0.926 175.403 176.300 0.049 0.000 1.074 19 D CA -0.211 53.815 54.000 0.043 0.000 0.838 19 D CB 1.381 42.203 40.800 0.037 0.000 1.067 19 D HN 0.551 nan 8.370 nan 0.000 0.511 20 V N 4.575 124.533 119.914 0.072 0.000 2.443 20 V HA 0.232 4.350 4.120 -0.003 0.000 0.272 20 V C -0.424 175.742 176.094 0.120 0.000 1.002 20 V CA -0.855 61.506 62.300 0.101 0.000 0.840 20 V CB 1.234 33.132 31.823 0.126 0.000 1.042 20 V HN 0.678 nan 8.190 nan 0.000 0.446 21 D N 3.194 123.647 120.400 0.089 0.000 2.723 21 D HA -0.125 4.513 4.640 -0.003 0.000 0.236 21 D C 0.704 177.045 176.300 0.069 0.000 1.138 21 D CA 2.048 56.092 54.000 0.074 0.000 0.676 21 D CB -0.760 40.086 40.800 0.077 0.000 1.069 21 D HN 1.439 nan 8.370 nan 0.000 0.430 22 G N -1.635 107.204 108.800 0.063 0.000 2.479 22 G HA2 0.029 3.987 3.960 -0.003 0.000 0.686 22 G HA3 0.029 3.987 3.960 -0.003 0.000 0.686 22 G C -2.940 171.999 174.900 0.066 0.000 1.295 22 G CA -0.857 44.278 45.100 0.057 0.000 0.922 22 G HN 0.034 nan 8.290 nan 0.000 0.582 23 P HA 0.407 nan 4.420 nan 0.000 0.262 23 P C -0.388 176.960 177.300 0.080 0.000 1.182 23 P CA 0.119 63.255 63.100 0.062 0.000 0.761 23 P CB 0.808 32.538 31.700 0.050 0.000 0.795 24 L N 3.531 124.804 121.223 0.084 0.000 2.441 24 L HA 0.407 4.745 4.340 -0.003 0.000 0.270 24 L C -0.327 176.607 176.870 0.107 0.000 0.973 24 L CA -0.705 54.196 54.840 0.101 0.000 0.842 24 L CB 1.525 43.639 42.059 0.092 0.000 1.239 24 L HN 0.103 nan 8.230 nan 0.000 0.406 25 K N 5.414 125.892 120.400 0.131 0.000 2.297 25 K HA 0.486 4.804 4.320 -0.003 0.000 0.286 25 K C -1.387 175.353 176.600 0.234 0.000 1.053 25 K CA -0.355 56.039 56.287 0.179 0.000 0.940 25 K CB 0.517 33.118 32.500 0.169 0.000 1.019 25 K HN 0.713 nan 8.250 nan 0.000 0.475 26 L N 4.700 126.079 121.223 0.261 0.000 2.313 26 L HA 0.279 4.617 4.340 -0.003 0.000 0.283 26 L C 0.083 177.161 176.870 0.346 0.000 1.013 26 L CA -0.856 54.142 54.840 0.265 0.000 0.816 26 L CB 1.399 43.557 42.059 0.166 0.000 1.236 26 L HN 0.671 nan 8.230 nan 0.000 0.419 27 H N 4.034 123.208 119.070 0.173 0.000 2.473 27 H HA 0.406 4.959 4.556 -0.005 0.000 0.327 27 H C -1.506 173.796 175.328 -0.044 0.000 1.105 27 H CA -0.318 55.638 56.048 -0.154 0.000 1.280 27 H CB 1.376 31.047 29.762 -0.153 0.000 1.450 27 H HN 0.566 nan 8.280 nan 0.000 0.492 28 Y N 1.821 121.534 120.300 -0.979 0.000 2.655 28 Y HA 0.407 4.956 4.550 -0.001 0.000 0.336 28 Y C -1.542 173.768 175.900 -0.985 0.000 1.154 28 Y CA -1.224 56.446 58.100 -0.717 0.000 1.055 28 Y CB 1.135 39.402 38.460 -0.322 0.000 1.295 28 Y HN 0.500 nan 8.280 nan 0.000 0.465 29 H N 1.144 120.054 119.070 -0.267 0.000 2.489 29 H HA 0.389 4.944 4.556 -0.003 0.000 0.343 29 H C -1.338 173.957 175.328 -0.056 0.000 1.086 29 H CA -0.755 55.139 56.048 -0.257 0.000 1.198 29 H CB 2.467 32.176 29.762 -0.089 0.000 1.490 29 H HN 0.851 nan 8.280 nan 0.000 0.504 30 E N 2.025 122.227 120.200 0.004 0.000 2.187 30 E HA 0.641 4.989 4.350 -0.003 0.000 0.268 30 E C -1.505 175.137 176.600 0.069 0.000 0.896 30 E CA -0.866 55.565 56.400 0.052 0.000 0.766 30 E CB 1.410 31.162 29.700 0.087 0.000 1.142 30 E HN 0.767 nan 8.360 nan 0.000 0.408 31 A N 2.171 125.035 122.820 0.073 0.000 2.602 31 A HA 0.684 5.002 4.320 -0.003 0.000 0.290 31 A C 0.340 178.006 177.584 0.136 0.000 1.114 31 A CA -0.224 51.873 52.037 0.100 0.000 0.683 31 A CB 1.175 20.232 19.000 0.096 0.000 1.281 31 A HN 1.042 nan 8.150 nan 0.000 0.416 32 G N -0.712 108.155 108.800 0.113 0.000 2.225 32 G HA2 -0.039 3.919 3.960 -0.003 0.000 0.267 32 G HA3 -0.039 3.919 3.960 -0.003 0.000 0.267 32 G C 0.307 175.305 174.900 0.163 0.000 1.024 32 G CA 0.218 45.385 45.100 0.111 0.000 0.784 32 G HN 1.602 nan 8.290 nan 0.000 0.507 33 V N -0.280 119.728 119.914 0.157 0.000 2.617 33 V HA 0.396 4.514 4.120 -0.003 0.000 0.304 33 V C 1.897 177.973 176.094 -0.030 0.000 1.040 33 V CA 1.909 64.231 62.300 0.037 0.000 1.149 33 V CB 0.775 32.608 31.823 0.017 0.000 0.914 33 V HN 1.987 nan 8.190 nan 0.000 0.487 34 G N 3.928 112.669 108.800 -0.099 0.000 2.254 34 G HA2 -0.211 3.747 3.960 -0.003 0.000 0.225 34 G HA3 -0.211 3.747 3.960 -0.003 0.000 0.225 34 G C 0.236 175.108 174.900 -0.047 0.000 1.003 34 G CA -0.079 44.980 45.100 -0.067 0.000 0.622 34 G HN 0.604 nan 8.290 nan 0.000 0.507 35 N N 1.367 120.057 118.700 -0.016 0.000 2.525 35 N HA 0.334 5.072 4.740 -0.003 0.000 0.271 35 N C 0.610 176.134 175.510 0.022 0.000 1.194 35 N CA -0.054 53.004 53.050 0.013 0.000 0.964 35 N CB 0.981 39.499 38.487 0.052 0.000 1.126 35 N HN 0.120 nan 8.380 nan 0.000 0.452 36 D N 0.130 120.547 120.400 0.027 0.000 2.162 36 D HA -0.100 4.538 4.640 -0.003 0.000 0.203 36 D C 0.474 176.819 176.300 0.074 0.000 0.967 36 D CA 1.192 55.208 54.000 0.027 0.000 0.840 36 D CB 0.240 41.050 40.800 0.016 0.000 0.972 36 D HN 0.460 nan 8.370 nan 0.000 0.482 37 Q N 1.063 120.952 119.800 0.147 0.000 2.331 37 Q HA 0.200 4.538 4.340 -0.003 0.000 0.257 37 Q C -1.027 175.114 176.000 0.235 0.000 0.957 37 Q CA -0.158 55.764 55.803 0.199 0.000 0.923 37 Q CB 0.897 29.821 28.738 0.310 0.000 1.212 37 Q HN -0.212 nan 8.270 nan 0.000 0.443 38 T N 3.245 117.883 114.554 0.141 0.000 2.884 38 T HA 0.492 4.840 4.350 -0.003 0.000 0.298 38 T C -0.613 174.044 174.700 -0.071 0.000 0.998 38 T CA -0.392 61.758 62.100 0.082 0.000 1.124 38 T CB 0.694 69.601 68.868 0.065 0.000 0.931 38 T HN 0.419 nan 8.240 nan 0.000 0.531 39 V N 3.418 123.235 119.914 -0.162 0.000 2.709 39 V HA 0.428 4.546 4.120 -0.003 0.000 0.308 39 V C -0.274 175.674 176.094 -0.245 0.000 1.062 39 V CA -0.908 61.247 62.300 -0.242 0.000 0.901 39 V CB 2.183 33.775 31.823 -0.385 0.000 1.003 39 V HN 0.666 nan 8.190 nan 0.000 0.425 40 V N 5.707 125.496 119.914 -0.208 0.000 2.394 40 V HA 0.479 4.597 4.120 -0.003 0.000 0.282 40 V C -0.184 175.800 176.094 -0.183 0.000 1.031 40 V CA -0.412 61.767 62.300 -0.200 0.000 0.881 40 V CB 1.528 33.259 31.823 -0.154 0.000 0.982 40 V HN 0.616 nan 8.190 nan 0.000 0.451 41 L N 6.325 127.421 121.223 -0.213 0.000 2.307 41 L HA 0.622 4.960 4.340 -0.003 0.000 0.284 41 L C -0.738 176.107 176.870 -0.041 0.000 1.023 41 L CA -0.530 54.148 54.840 -0.270 0.000 0.810 41 L CB 1.496 43.115 42.059 -0.734 0.000 1.231 41 L HN 0.403 nan 8.230 nan 0.000 0.423 42 L N 3.186 124.462 121.223 0.088 0.000 2.342 42 L HA 0.372 4.710 4.340 -0.003 0.000 0.276 42 L C -0.063 176.911 176.870 0.174 0.000 0.997 42 L CA -0.903 53.989 54.840 0.087 0.000 0.838 42 L CB 1.262 43.304 42.059 -0.028 0.000 1.224 42 L HN 0.663 nan 8.230 nan 0.000 0.416 43 H N 1.061 120.257 119.070 0.211 0.000 2.639 43 H HA 0.569 5.123 4.556 -0.004 0.000 0.373 43 H C 0.544 175.770 175.328 -0.170 0.000 1.372 43 H CA -0.184 55.819 56.048 -0.076 0.000 1.448 43 H CB 0.464 30.145 29.762 -0.135 0.000 1.544 43 H HN 0.532 nan 8.280 nan 0.000 0.615 44 G N -1.071 107.671 108.800 -0.097 0.000 2.563 44 G HA2 0.449 4.407 3.960 -0.003 0.000 0.283 44 G HA3 0.449 4.407 3.960 -0.003 0.000 0.283 44 G C 0.396 175.292 174.900 -0.005 0.000 1.309 44 G CA -0.578 44.485 45.100 -0.063 0.000 1.022 44 G HN 0.878 nan 8.290 nan 0.000 0.501 45 G N -2.091 106.754 108.800 0.075 0.000 2.504 45 G HA2 0.602 4.560 3.960 -0.003 0.000 0.257 45 G HA3 0.602 4.560 3.960 -0.003 0.000 0.257 45 G C 0.503 175.576 174.900 0.290 0.000 1.451 45 G CA 0.265 45.431 45.100 0.110 0.000 1.059 45 G HN 2.000 nan 8.290 nan 0.000 0.550 46 G N -1.186 107.822 108.800 0.347 0.000 3.322 46 G HA2 0.008 3.966 3.960 -0.003 0.000 0.686 46 G HA3 0.008 3.966 3.960 -0.003 0.000 0.686 46 G C -1.084 173.971 174.900 0.258 0.000 1.015 46 G CA 0.078 45.365 45.100 0.312 0.000 0.826 46 G HN 0.560 nan 8.290 nan 0.000 0.538 47 P HA -0.049 nan 4.420 nan 0.000 0.221 47 P C 1.447 178.813 177.300 0.110 0.000 1.145 47 P CA 1.928 65.084 63.100 0.093 0.000 0.795 47 P CB 0.150 31.869 31.700 0.032 0.000 0.775 48 G N -1.165 107.693 108.800 0.096 0.000 3.502 48 G HA2 0.454 4.412 3.960 -0.003 0.000 0.267 48 G HA3 0.454 4.412 3.960 -0.003 0.000 0.267 48 G C 0.424 175.389 174.900 0.109 0.000 1.090 48 G CA 0.137 45.289 45.100 0.088 0.000 0.795 48 G HN 0.456 nan 8.290 nan 0.000 0.535 49 A N -0.120 122.798 122.820 0.163 0.000 2.286 49 A HA 0.929 5.247 4.320 -0.003 0.000 0.286 49 A C 0.274 177.803 177.584 -0.093 0.000 1.097 49 A CA 0.326 52.383 52.037 0.032 0.000 0.821 49 A CB 1.142 20.159 19.000 0.027 0.000 1.076 49 A HN 1.334 nan 8.150 nan 0.000 0.490 50 A N -0.004 122.651 122.820 -0.274 0.000 2.581 50 A HA 0.614 4.932 4.320 -0.003 0.000 0.290 50 A C 0.864 178.277 177.584 -0.284 0.000 1.119 50 A CA 0.282 52.099 52.037 -0.366 0.000 0.670 50 A CB -0.071 18.953 19.000 0.041 0.000 1.280 50 A HN 0.943 nan 8.150 nan 0.000 0.425 51 S N -0.493 115.191 115.700 -0.027 0.000 2.353 51 S HA -0.162 4.306 4.470 -0.003 0.000 0.222 51 S C 1.577 176.284 174.600 0.178 0.000 1.035 51 S CA 1.832 60.179 58.200 0.244 0.000 1.025 51 S CB -0.381 63.080 63.200 0.435 0.000 0.902 51 S HN 0.702 nan 8.310 nan 0.000 0.440 52 W N 2.387 123.641 121.300 -0.077 0.000 2.355 52 W HA -0.220 4.441 4.660 0.001 0.000 0.309 52 W C 2.574 179.045 176.519 -0.079 0.000 1.206 52 W CA 2.082 59.317 57.345 -0.182 0.000 1.284 52 W CB -0.686 28.681 29.460 -0.156 0.000 1.145 52 W HN 0.488 nan 8.180 nan 0.000 0.502 53 T N -2.424 112.149 114.554 0.033 0.000 2.857 53 T HA -0.182 4.166 4.350 -0.003 0.000 0.266 53 T C 1.714 176.219 174.700 -0.325 0.000 1.048 53 T CA 1.277 63.296 62.100 -0.136 0.000 1.139 53 T CB -0.959 67.877 68.868 -0.053 0.000 0.874 53 T HN 0.191 nan 8.240 nan 0.000 0.455 54 N N 0.373 118.853 118.700 -0.367 0.000 2.120 54 N HA -0.056 4.682 4.740 -0.003 0.000 0.188 54 N C 0.038 175.139 175.510 -0.682 0.000 1.024 54 N CA 1.108 53.775 53.050 -0.638 0.000 0.852 54 N CB -0.091 37.971 38.487 -0.708 0.000 1.003 54 N HN 0.395 nan 8.380 nan 0.000 0.424 55 F N 0.431 120.213 119.950 -0.280 0.000 2.850 55 F HA 0.225 4.750 4.527 -0.004 0.000 0.306 55 F C 1.834 177.413 175.800 -0.368 0.000 1.162 55 F CA -0.503 57.344 58.000 -0.255 0.000 1.327 55 F CB 0.116 39.023 39.000 -0.155 0.000 0.953 55 F HN -0.023 nan 8.300 nan 0.000 0.507 56 S N 0.306 115.806 115.700 -0.334 0.000 2.370 56 S HA -0.189 4.279 4.470 -0.003 0.000 0.226 56 S C 1.860 176.255 174.600 -0.342 0.000 1.033 56 S CA 0.949 58.866 58.200 -0.472 0.000 1.011 56 S CB -0.266 62.678 63.200 -0.427 0.000 0.852 56 S HN 0.415 nan 8.310 nan 0.000 0.457 57 R N 1.570 121.919 120.500 -0.253 0.000 2.335 57 R HA 0.256 4.594 4.340 -0.003 0.000 0.223 57 R C 0.328 176.633 176.300 0.009 0.000 0.940 57 R CA 0.614 56.580 56.100 -0.223 0.000 1.086 57 R CB -0.418 29.633 30.300 -0.414 0.000 1.073 57 R HN 0.666 nan 8.270 nan 0.000 0.504 58 N N -0.369 118.346 118.700 0.024 0.000 2.486 58 N HA 0.130 4.868 4.740 -0.003 0.000 0.242 58 N C 1.524 177.058 175.510 0.040 0.000 1.083 58 N CA -0.240 52.892 53.050 0.136 0.000 0.844 58 N CB 0.153 38.824 38.487 0.307 0.000 1.527 58 N HN -0.081 nan 8.380 nan 0.000 0.462 59 I N 1.802 122.338 120.570 -0.057 0.000 2.118 59 I HA -0.286 3.882 4.170 -0.003 0.000 0.241 59 I C 2.458 178.552 176.117 -0.039 0.000 1.070 59 I CA 1.473 62.722 61.300 -0.085 0.000 1.327 59 I CB -0.300 37.596 38.000 -0.174 0.000 1.034 59 I HN 0.214 nan 8.210 nan 0.000 0.405 60 A N 0.244 123.027 122.820 -0.061 0.000 1.902 60 A HA -0.158 4.160 4.320 -0.003 0.000 0.217 60 A C 2.423 180.006 177.584 -0.002 0.000 1.181 60 A CA 1.886 53.911 52.037 -0.020 0.000 0.623 60 A CB -0.986 17.998 19.000 -0.027 0.000 0.818 60 A HN 0.255 nan 8.150 nan 0.000 0.443 61 V N 0.144 120.073 119.914 0.024 0.000 2.261 61 V HA -0.264 3.854 4.120 -0.003 0.000 0.246 61 V C 2.568 178.711 176.094 0.080 0.000 1.047 61 V CA 2.033 64.365 62.300 0.055 0.000 1.015 61 V CB -0.824 31.065 31.823 0.110 0.000 0.642 61 V HN 0.575 nan 8.190 nan 0.000 0.446 62 L N 0.237 121.531 121.223 0.119 0.000 2.131 62 L HA -0.140 4.198 4.340 -0.003 0.000 0.210 62 L C 2.653 179.630 176.870 0.179 0.000 1.092 62 L CA 1.406 56.379 54.840 0.222 0.000 0.759 62 L CB -0.795 41.369 42.059 0.175 0.000 0.903 62 L HN 0.368 nan 8.230 nan 0.000 0.435 63 A N 0.235 123.097 122.820 0.070 0.000 2.070 63 A HA -0.181 4.137 4.320 -0.003 0.000 0.220 63 A C 2.325 179.876 177.584 -0.055 0.000 1.159 63 A CA 1.198 53.257 52.037 0.037 0.000 0.656 63 A CB -0.442 18.577 19.000 0.031 0.000 0.800 63 A HN 0.371 nan 8.150 nan 0.000 0.453 64 R N -1.527 118.868 120.500 -0.175 0.000 2.148 64 R HA -0.089 4.249 4.340 -0.003 0.000 0.227 64 R C 1.438 177.418 176.300 -0.534 0.000 1.103 64 R CA 1.700 57.571 56.100 -0.382 0.000 0.983 64 R CB -0.283 29.670 30.300 -0.578 0.000 0.874 64 R HN 0.789 nan 8.270 nan 0.000 0.451 65 H N -2.485 116.436 119.070 -0.249 0.000 2.788 65 H HA 0.228 4.782 4.556 -0.003 0.000 0.262 65 H C -0.365 174.547 175.328 -0.692 0.000 0.968 65 H CA -0.130 55.581 56.048 -0.562 0.000 1.218 65 H CB 0.625 29.840 29.762 -0.911 0.000 1.443 65 H HN -0.073 nan 8.280 nan 0.000 0.478 66 F N -0.531 119.474 119.950 0.091 0.000 2.611 66 F HA 0.223 4.748 4.527 -0.004 0.000 0.324 66 F C 0.101 175.945 175.800 0.074 0.000 1.061 66 F CA -1.262 56.776 58.000 0.064 0.000 0.954 66 F CB 1.071 40.087 39.000 0.026 0.000 1.301 66 F HN 0.053 nan 8.300 nan 0.000 0.482 67 H N 1.966 121.147 119.070 0.185 0.000 2.846 67 H HA 0.483 5.037 4.556 -0.004 0.000 0.278 67 H C -1.361 173.999 175.328 0.055 0.000 1.117 67 H CA -0.278 55.817 56.048 0.079 0.000 1.406 67 H CB 0.549 30.331 29.762 0.033 0.000 1.445 67 H HN 0.334 nan 8.280 nan 0.000 0.469 68 V N 7.878 127.694 119.914 -0.163 0.000 2.407 68 V HA 0.166 4.284 4.120 -0.003 0.000 0.278 68 V C 0.244 176.161 176.094 -0.294 0.000 1.037 68 V CA -0.566 61.617 62.300 -0.196 0.000 0.900 68 V CB 1.382 33.165 31.823 -0.066 0.000 0.983 68 V HN 0.655 nan 8.190 nan 0.000 0.459 69 L N 5.022 126.069 121.223 -0.294 0.000 2.345 69 L HA 0.684 5.022 4.340 -0.003 0.000 0.274 69 L C 0.201 176.996 176.870 -0.124 0.000 0.999 69 L CA -0.446 54.273 54.840 -0.202 0.000 0.849 69 L CB 1.529 43.390 42.059 -0.331 0.000 1.220 69 L HN 0.691 nan 8.230 nan 0.000 0.422 70 A N 4.183 127.004 122.820 0.003 0.000 2.280 70 A HA 0.654 4.972 4.320 -0.003 0.000 0.320 70 A C -0.285 177.404 177.584 0.174 0.000 1.366 70 A CA -0.407 51.664 52.037 0.057 0.000 0.938 70 A CB 0.618 19.676 19.000 0.097 0.000 1.157 70 A HN 0.394 nan 8.150 nan 0.000 0.536 71 V N 3.385 123.380 119.914 0.135 0.000 2.407 71 V HA 0.171 4.289 4.120 -0.003 0.000 0.278 71 V C -0.331 175.942 176.094 0.298 0.000 1.037 71 V CA -0.801 61.590 62.300 0.152 0.000 0.900 71 V CB 1.311 33.138 31.823 0.008 0.000 0.983 71 V HN 0.790 nan 8.190 nan 0.000 0.459 72 D N 4.013 124.617 120.400 0.339 0.000 2.401 72 D HA 0.163 4.801 4.640 -0.003 0.000 0.254 72 D C 0.258 176.820 176.300 0.437 0.000 1.192 72 D CA 0.383 54.673 54.000 0.484 0.000 0.885 72 D CB 0.723 41.789 40.800 0.443 0.000 1.147 72 D HN 0.554 nan 8.370 nan 0.000 0.478 73 Q N 2.712 122.851 119.800 0.566 0.000 2.327 73 Q HA 0.237 4.575 4.340 -0.003 0.000 0.254 73 Q C -2.128 174.168 176.000 0.492 0.000 0.952 73 Q CA -1.695 54.315 55.803 0.343 0.000 0.884 73 Q CB 0.823 29.685 28.738 0.206 0.000 1.224 73 Q HN 0.165 nan 8.270 nan 0.000 0.422 74 P HA -0.115 nan 4.420 nan 0.000 0.261 74 P C 0.372 177.955 177.300 0.472 0.000 1.173 74 P CA 1.221 64.459 63.100 0.229 0.000 0.760 74 P CB 0.313 31.918 31.700 -0.158 0.000 0.783 75 G N 0.875 109.860 108.800 0.308 0.000 2.176 75 G HA2 -0.214 3.744 3.960 -0.003 0.000 0.232 75 G HA3 -0.214 3.744 3.960 -0.003 0.000 0.232 75 G C -0.453 174.289 174.900 -0.263 0.000 0.986 75 G CA -0.388 44.747 45.100 0.058 0.000 0.643 75 G HN 0.485 nan 8.290 nan 0.000 0.522 76 Y N -0.618 119.827 120.300 0.241 0.000 2.581 76 Y HA 0.549 5.097 4.550 -0.004 0.000 0.345 76 Y C 1.273 177.256 175.900 0.139 0.000 1.036 76 Y CA 0.231 58.444 58.100 0.190 0.000 1.042 76 Y CB 1.567 40.217 38.460 0.317 0.000 1.289 76 Y HN 1.119 nan 8.280 nan 0.000 0.471 77 G N 0.933 109.851 108.800 0.198 0.000 2.622 77 G HA2 -0.386 3.572 3.960 -0.003 0.000 0.307 77 G HA3 -0.386 3.572 3.960 -0.003 0.000 0.307 77 G C 0.218 175.062 174.900 -0.093 0.000 1.226 77 G CA 1.037 46.191 45.100 0.089 0.000 0.997 77 G HN 0.869 nan 8.290 nan 0.000 0.551 78 H N 0.967 120.134 119.070 0.161 0.000 2.542 78 H HA 0.550 5.106 4.556 -0.000 0.000 0.283 78 H C 1.186 176.672 175.328 0.263 0.000 1.059 78 H CA 0.434 56.537 56.048 0.093 0.000 1.162 78 H CB 0.420 30.024 29.762 -0.262 0.000 1.539 78 H HN 0.362 nan 8.280 nan 0.000 0.543 79 S N 0.581 116.496 115.700 0.358 0.000 2.614 79 S HA 0.030 4.498 4.470 -0.003 0.000 0.265 79 S C 0.061 174.806 174.600 0.241 0.000 1.303 79 S CA -0.749 57.647 58.200 0.327 0.000 1.000 79 S CB 0.725 64.110 63.200 0.307 0.000 0.935 79 S HN 0.283 nan 8.310 nan 0.000 0.551 80 D N 1.682 122.210 120.400 0.213 0.000 2.472 80 D HA 0.092 4.730 4.640 -0.003 0.000 0.237 80 D C -0.168 176.239 176.300 0.178 0.000 1.141 80 D CA 0.676 54.779 54.000 0.172 0.000 0.875 80 D CB 0.349 41.247 40.800 0.164 0.000 1.192 80 D HN 0.304 nan 8.370 nan 0.000 0.450 81 K N 3.072 123.555 120.400 0.138 0.000 2.499 81 K HA 0.254 4.572 4.320 -0.003 0.000 0.215 81 K C 0.070 176.746 176.600 0.126 0.000 1.041 81 K CA -0.516 55.847 56.287 0.127 0.000 1.031 81 K CB 1.302 33.835 32.500 0.056 0.000 1.479 81 K HN 0.134 nan 8.250 nan 0.000 0.518 82 R N 0.335 120.947 120.500 0.187 0.000 2.694 82 R HA 0.069 4.407 4.340 -0.003 0.000 0.268 82 R C 1.107 177.461 176.300 0.090 0.000 1.061 82 R CA 0.050 56.235 56.100 0.141 0.000 1.133 82 R CB 0.525 30.928 30.300 0.171 0.000 1.020 82 R HN 0.567 nan 8.270 nan 0.000 0.475 83 A N 1.746 124.582 122.820 0.026 0.000 2.208 83 A HA -0.055 4.263 4.320 -0.003 0.000 0.209 83 A C 0.359 177.889 177.584 -0.090 0.000 1.161 83 A CA 0.789 52.811 52.037 -0.025 0.000 0.782 83 A CB -0.285 18.699 19.000 -0.026 0.000 0.816 83 A HN 0.802 nan 8.150 nan 0.000 0.477 84 E N -0.959 119.179 120.200 -0.105 0.000 2.375 84 E HA 0.542 4.890 4.350 -0.003 0.000 0.280 84 E C -1.221 175.217 176.600 -0.270 0.000 0.972 84 E CA -0.822 55.435 56.400 -0.238 0.000 0.782 84 E CB 1.011 30.613 29.700 -0.163 0.000 1.229 84 E HN 0.540 nan 8.360 nan 0.000 0.439 85 H N 0.174 119.091 119.070 -0.255 0.000 2.932 85 H HA 0.655 5.209 4.556 -0.003 0.000 0.307 85 H C -0.143 175.043 175.328 -0.236 0.000 1.391 85 H CA -0.619 55.159 56.048 -0.451 0.000 1.130 85 H CB 0.653 29.748 29.762 -1.112 0.000 1.836 85 H HN 0.709 nan 8.280 nan 0.000 0.522 86 G N -0.819 107.990 108.800 0.015 0.000 2.531 86 G HA2 0.214 4.172 3.960 -0.003 0.000 0.253 86 G HA3 0.214 4.172 3.960 -0.003 0.000 0.253 86 G C -0.570 174.483 174.900 0.254 0.000 1.439 86 G CA -0.759 44.401 45.100 0.100 0.000 1.056 86 G HN 0.704 nan 8.290 nan 0.000 0.555 87 Q N -0.270 119.660 119.800 0.217 0.000 2.320 87 Q HA -0.089 4.249 4.340 -0.003 0.000 0.311 87 Q C 0.909 177.101 176.000 0.320 0.000 1.083 87 Q CA -0.031 55.940 55.803 0.280 0.000 1.001 87 Q CB 0.216 29.078 28.738 0.207 0.000 1.074 87 Q HN 0.468 nan 8.270 nan 0.000 0.379 88 F N 5.876 125.990 119.950 0.274 0.000 2.095 88 F HA -0.280 4.245 4.527 -0.004 0.000 0.298 88 F C 1.334 177.258 175.800 0.205 0.000 1.104 88 F CA 2.314 60.449 58.000 0.225 0.000 1.232 88 F CB 0.086 39.224 39.000 0.230 0.000 0.987 88 F HN 0.705 nan 8.300 nan 0.000 0.475 89 N N -0.244 118.618 118.700 0.269 0.000 2.120 89 N HA -0.211 4.527 4.740 -0.003 0.000 0.188 89 N C 1.898 177.424 175.510 0.028 0.000 1.024 89 N CA 1.354 54.485 53.050 0.135 0.000 0.852 89 N CB -0.311 38.301 38.487 0.208 0.000 1.003 89 N HN 0.249 nan 8.380 nan 0.000 0.424 90 R N -0.190 120.353 120.500 0.071 0.000 2.092 90 R HA -0.171 4.167 4.340 -0.003 0.000 0.231 90 R C 2.087 178.427 176.300 0.066 0.000 1.119 90 R CA 0.952 57.089 56.100 0.061 0.000 0.970 90 R CB -0.378 29.959 30.300 0.061 0.000 0.864 90 R HN 0.291 nan 8.270 nan 0.000 0.440 91 Y N 0.806 121.034 120.300 -0.120 0.000 2.070 91 Y HA -0.195 4.353 4.550 -0.003 0.000 0.280 91 Y C 2.088 177.835 175.900 -0.255 0.000 1.148 91 Y CA 1.654 59.641 58.100 -0.189 0.000 1.125 91 Y CB -0.879 37.402 38.460 -0.299 0.000 0.975 91 Y HN 0.174 nan 8.280 nan 0.000 0.492 92 A N 0.473 122.910 122.820 -0.637 0.000 1.972 92 A HA -0.046 4.272 4.320 -0.003 0.000 0.219 92 A C 2.442 179.881 177.584 -0.242 0.000 1.169 92 A CA 1.892 53.567 52.037 -0.602 0.000 0.635 92 A CB -1.455 17.176 19.000 -0.615 0.000 0.810 92 A HN 0.643 nan 8.150 nan 0.000 0.446 93 A N -0.602 122.180 122.820 -0.064 0.000 1.930 93 A HA -0.081 4.237 4.320 -0.003 0.000 0.217 93 A C 2.227 179.942 177.584 0.219 0.000 1.175 93 A CA 1.670 53.821 52.037 0.190 0.000 0.627 93 A CB -0.509 18.665 19.000 0.290 0.000 0.815 93 A HN 0.521 nan 8.150 nan 0.000 0.443 94 M N -0.537 119.136 119.600 0.120 0.000 2.108 94 M HA -0.183 4.295 4.480 -0.003 0.000 0.261 94 M C 2.542 178.824 176.300 -0.031 0.000 1.066 94 M CA 1.520 56.874 55.300 0.090 0.000 1.107 94 M CB -0.412 32.249 32.600 0.101 0.000 1.356 94 M HN 0.497 nan 8.290 nan 0.000 0.406 95 A N 0.112 122.861 122.820 -0.117 0.000 1.902 95 A HA -0.170 4.148 4.320 -0.003 0.000 0.217 95 A C 2.052 179.585 177.584 -0.086 0.000 1.181 95 A CA 1.378 53.336 52.037 -0.132 0.000 0.623 95 A CB -0.788 18.064 19.000 -0.248 0.000 0.818 95 A HN 0.428 nan 8.150 nan 0.000 0.443 96 L N -0.160 121.008 121.223 -0.091 0.000 2.046 96 L HA -0.112 4.226 4.340 -0.003 0.000 0.208 96 L C 2.280 179.141 176.870 -0.014 0.000 1.077 96 L CA 2.642 57.423 54.840 -0.100 0.000 0.747 96 L CB -0.618 41.263 42.059 -0.297 0.000 0.896 96 L HN 0.392 nan 8.230 nan 0.000 0.432 97 K N -0.165 120.212 120.400 -0.038 0.000 2.032 97 K HA -0.100 4.218 4.320 -0.003 0.000 0.209 97 K C 2.031 178.585 176.600 -0.077 0.000 1.048 97 K CA 1.802 57.962 56.287 -0.212 0.000 0.927 97 K CB -1.203 30.799 32.500 -0.829 0.000 0.712 97 K HN 0.354 nan 8.250 nan 0.000 0.441 98 G N 0.955 109.717 108.800 -0.063 0.000 2.469 98 G HA2 -0.272 3.686 3.960 -0.003 0.000 0.219 98 G HA3 -0.272 3.686 3.960 -0.003 0.000 0.219 98 G C 1.476 176.385 174.900 0.015 0.000 1.150 98 G CA 1.158 46.247 45.100 -0.018 0.000 0.763 98 G HN 0.349 nan 8.290 nan 0.000 0.561 99 L N -0.508 120.727 121.223 0.020 0.000 2.027 99 L HA 0.212 4.550 4.340 -0.003 0.000 0.206 99 L C 2.613 179.493 176.870 0.017 0.000 1.074 99 L CA 1.378 56.206 54.840 -0.018 0.000 0.745 99 L CB -0.588 41.410 42.059 -0.103 0.000 0.898 99 L HN 0.252 nan 8.230 nan 0.000 0.433 100 F N 0.160 120.032 119.950 -0.131 0.000 2.065 100 F HA -0.330 4.196 4.527 -0.002 0.000 0.298 100 F C 2.358 178.122 175.800 -0.059 0.000 1.112 100 F CA 1.734 59.682 58.000 -0.085 0.000 1.212 100 F CB -0.398 38.595 39.000 -0.012 0.000 0.975 100 F HN 0.199 nan 8.300 nan 0.000 0.476 101 D N -0.365 120.121 120.400 0.143 0.000 2.097 101 D HA -0.231 4.407 4.640 -0.003 0.000 0.195 101 D C 2.078 178.394 176.300 0.027 0.000 0.989 101 D CA 1.286 55.323 54.000 0.063 0.000 0.827 101 D CB -0.665 40.153 40.800 0.029 0.000 0.966 101 D HN 0.360 nan 8.370 nan 0.000 0.456 102 Q N -0.013 119.797 119.800 0.016 0.000 2.084 102 Q HA -0.072 4.266 4.340 -0.003 0.000 0.202 102 Q C 2.024 178.019 176.000 -0.009 0.000 0.978 102 Q CA 0.884 56.690 55.803 0.006 0.000 0.844 102 Q CB -0.006 28.738 28.738 0.010 0.000 0.898 102 Q HN 0.274 nan 8.270 nan 0.000 0.426 103 L N -0.876 120.321 121.223 -0.043 0.000 2.591 103 L HA 0.197 4.535 4.340 -0.003 0.000 0.228 103 L C 1.129 177.966 176.870 -0.055 0.000 1.133 103 L CA 0.375 55.179 54.840 -0.061 0.000 0.880 103 L CB 0.003 41.982 42.059 -0.134 0.000 1.033 103 L HN 0.514 nan 8.230 nan 0.000 0.450 104 G N 0.922 109.701 108.800 -0.036 0.000 2.176 104 G HA2 -0.272 3.686 3.960 -0.003 0.000 0.252 104 G HA3 -0.272 3.686 3.960 -0.003 0.000 0.252 104 G C 0.195 175.072 174.900 -0.038 0.000 1.024 104 G CA -0.182 44.906 45.100 -0.021 0.000 0.755 104 G HN 0.246 nan 8.290 nan 0.000 0.507 105 L N -0.003 121.166 121.223 -0.090 0.000 2.426 105 L HA 0.518 4.856 4.340 -0.003 0.000 0.271 105 L C 1.722 178.614 176.870 0.037 0.000 1.169 105 L CA 0.195 54.951 54.840 -0.141 0.000 0.836 105 L CB 0.695 42.428 42.059 -0.542 0.000 1.112 105 L HN 0.218 nan 8.230 nan 0.000 0.465 106 G N 2.635 111.467 108.800 0.054 0.000 2.722 106 G HA2 0.114 4.072 3.960 -0.003 0.000 0.201 106 G HA3 0.114 4.072 3.960 -0.003 0.000 0.201 106 G C 0.030 175.053 174.900 0.206 0.000 1.926 106 G CA -0.229 44.941 45.100 0.116 0.000 0.872 106 G HN 0.561 nan 8.290 nan 0.000 0.581 107 R N -0.454 120.136 120.500 0.150 0.000 2.295 107 R HA 0.580 4.918 4.340 -0.003 0.000 0.324 107 R C -1.746 174.647 176.300 0.155 0.000 0.968 107 R CA -0.214 55.996 56.100 0.183 0.000 0.837 107 R CB 1.528 31.894 30.300 0.111 0.000 1.133 107 R HN 0.159 nan 8.270 nan 0.000 0.450 108 V N 6.840 126.894 119.914 0.233 0.000 2.760 108 V HA 0.463 4.581 4.120 -0.003 0.000 0.309 108 V C -2.217 173.948 176.094 0.119 0.000 1.077 108 V CA -1.976 60.397 62.300 0.121 0.000 0.910 108 V CB 2.261 34.090 31.823 0.010 0.000 1.008 108 V HN 0.853 nan 8.190 nan 0.000 0.424 109 P HA 0.304 nan 4.420 nan 0.000 0.272 109 P C -1.280 176.014 177.300 -0.010 0.000 1.223 109 P CA -0.093 63.007 63.100 -0.000 0.000 0.784 109 P CB 1.037 32.684 31.700 -0.089 0.000 0.923 110 L N 1.983 123.219 121.223 0.022 0.000 2.362 110 L HA 0.445 4.783 4.340 -0.003 0.000 0.275 110 L C -0.239 176.636 176.870 0.008 0.000 0.998 110 L CA -1.077 53.763 54.840 -0.001 0.000 0.820 110 L CB 2.215 44.286 42.059 0.021 0.000 1.270 110 L HN 0.069 nan 8.230 nan 0.000 0.415 111 V N 1.744 121.642 119.914 -0.026 0.000 2.357 111 V HA 0.758 4.876 4.120 -0.003 0.000 0.284 111 V C 0.364 176.503 176.094 0.075 0.000 1.018 111 V CA -0.429 61.886 62.300 0.026 0.000 0.841 111 V CB 1.297 33.113 31.823 -0.011 0.000 0.991 111 V HN 0.869 nan 8.190 nan 0.000 0.437 112 G N 3.793 112.660 108.800 0.112 0.000 2.723 112 G HA2 0.586 4.544 3.960 -0.003 0.000 0.295 112 G HA3 0.586 4.544 3.960 -0.003 0.000 0.295 112 G C -0.883 174.058 174.900 0.069 0.000 1.464 112 G CA -0.820 44.343 45.100 0.105 0.000 1.012 112 G HN 0.829 nan 8.290 nan 0.000 0.522 113 N N 1.617 120.344 118.700 0.046 0.000 2.417 113 N HA 0.725 5.463 4.740 -0.003 0.000 0.300 113 N C 0.903 176.362 175.510 -0.086 0.000 1.102 113 N CA 0.332 53.327 53.050 -0.092 0.000 0.886 113 N CB 2.187 40.537 38.487 -0.229 0.000 1.203 113 N HN 1.265 nan 8.380 nan 0.000 0.496 114 A N 0.837 123.605 122.820 -0.086 0.000 5.308 114 A HA -0.361 3.957 4.320 -0.003 0.000 0.321 114 A C 1.306 178.935 177.584 0.075 0.000 1.849 114 A CA 1.457 53.527 52.037 0.055 0.000 0.713 114 A CB -1.901 17.201 19.000 0.170 0.000 1.360 114 A HN 1.108 nan 8.150 nan 0.000 0.384 115 L N 0.319 121.598 121.223 0.093 0.000 2.064 115 L HA -0.088 4.250 4.340 -0.003 0.000 0.216 115 L C 2.543 179.455 176.870 0.071 0.000 1.077 115 L CA 3.640 58.534 54.840 0.090 0.000 0.766 115 L CB -1.165 40.908 42.059 0.024 0.000 0.890 115 L HN 1.220 nan 8.230 nan 0.000 0.435 116 G N -1.770 107.017 108.800 -0.022 0.000 2.443 116 G HA2 -0.142 3.816 3.960 -0.003 0.000 0.219 116 G HA3 -0.142 3.816 3.960 -0.003 0.000 0.219 116 G C 1.494 176.408 174.900 0.023 0.000 1.131 116 G CA 0.529 45.605 45.100 -0.039 0.000 0.775 116 G HN 0.622 nan 8.290 nan 0.000 0.547 117 G N 0.834 109.653 108.800 0.032 0.000 2.408 117 G HA2 0.073 4.031 3.960 -0.003 0.000 0.217 117 G HA3 0.073 4.031 3.960 -0.003 0.000 0.217 117 G C 1.743 176.694 174.900 0.086 0.000 1.150 117 G CA 1.254 46.383 45.100 0.048 0.000 0.776 117 G HN 0.517 nan 8.290 nan 0.000 0.542 118 G N 0.212 109.078 108.800 0.111 0.000 2.422 118 G HA2 -0.137 3.821 3.960 -0.003 0.000 0.218 118 G HA3 -0.137 3.821 3.960 -0.003 0.000 0.218 118 G C 1.822 176.805 174.900 0.139 0.000 1.146 118 G CA 1.707 46.894 45.100 0.145 0.000 0.769 118 G HN 0.377 nan 8.290 nan 0.000 0.547 119 T N 1.551 116.182 114.554 0.128 0.000 2.777 119 T HA 0.080 4.428 4.350 -0.003 0.000 0.266 119 T C 2.838 177.598 174.700 0.100 0.000 1.040 119 T CA 1.343 63.504 62.100 0.101 0.000 1.141 119 T CB -0.342 68.560 68.868 0.057 0.000 0.868 119 T HN 0.359 nan 8.240 nan 0.000 0.444 120 A N 1.025 123.889 122.820 0.074 0.000 1.908 120 A HA -0.081 4.237 4.320 -0.003 0.000 0.218 120 A C 2.565 180.237 177.584 0.148 0.000 1.181 120 A CA 1.506 53.594 52.037 0.084 0.000 0.627 120 A CB -1.029 18.007 19.000 0.059 0.000 0.818 120 A HN 0.362 nan 8.150 nan 0.000 0.445 121 V N -0.298 119.689 119.914 0.121 0.000 2.307 121 V HA -0.205 3.913 4.120 -0.003 0.000 0.245 121 V C 2.632 178.778 176.094 0.087 0.000 1.045 121 V CA 2.257 64.620 62.300 0.106 0.000 1.024 121 V CB -0.789 31.096 31.823 0.103 0.000 0.651 121 V HN 0.615 nan 8.190 nan 0.000 0.449 122 R N 0.126 120.683 120.500 0.094 0.000 2.083 122 R HA -0.207 4.131 4.340 -0.003 0.000 0.237 122 R C 2.071 178.398 176.300 0.045 0.000 1.137 122 R CA 2.041 58.173 56.100 0.054 0.000 0.951 122 R CB -0.955 29.389 30.300 0.075 0.000 0.851 122 R HN 0.476 nan 8.270 nan 0.000 0.434 123 F N 0.330 120.275 119.950 -0.008 0.000 2.102 123 F HA -0.106 4.419 4.527 -0.003 0.000 0.298 123 F C 2.015 177.819 175.800 0.006 0.000 1.105 123 F CA 1.804 59.829 58.000 0.042 0.000 1.239 123 F CB -0.596 38.393 39.000 -0.020 0.000 0.991 123 F HN 0.137 nan 8.300 nan 0.000 0.474 124 A N 0.154 123.064 122.820 0.150 0.000 2.019 124 A HA -0.087 4.231 4.320 -0.003 0.000 0.219 124 A C 2.194 179.722 177.584 -0.094 0.000 1.164 124 A CA 1.643 53.706 52.037 0.043 0.000 0.644 124 A CB -0.969 18.094 19.000 0.106 0.000 0.805 124 A HN 0.526 nan 8.150 nan 0.000 0.449 125 L N -1.108 120.042 121.223 -0.122 0.000 2.162 125 L HA -0.045 4.293 4.340 -0.003 0.000 0.205 125 L C 1.753 178.447 176.870 -0.293 0.000 1.086 125 L CA 0.953 55.686 54.840 -0.179 0.000 0.778 125 L CB -0.349 41.622 42.059 -0.148 0.000 0.928 125 L HN 0.201 nan 8.230 nan 0.000 0.446 126 D N -0.771 119.369 120.400 -0.434 0.000 2.194 126 D HA -0.081 4.557 4.640 -0.003 0.000 0.204 126 D C 0.021 175.705 176.300 -1.028 0.000 0.964 126 D CA 1.250 54.790 54.000 -0.766 0.000 0.846 126 D CB 0.165 40.358 40.800 -1.011 0.000 0.962 126 D HN 0.267 nan 8.370 nan 0.000 0.490 127 Y N -0.906 119.103 120.300 -0.485 0.000 2.562 127 Y HA 0.309 4.858 4.550 -0.002 0.000 0.363 127 Y C -1.851 173.797 175.900 -0.421 0.000 0.991 127 Y CA -2.105 55.678 58.100 -0.528 0.000 1.121 127 Y CB 1.320 39.252 38.460 -0.881 0.000 1.159 127 Y HN -0.102 nan 8.280 nan 0.000 0.651 128 P HA -0.210 nan 4.420 nan 0.000 0.218 128 P C 1.466 178.733 177.300 -0.055 0.000 1.148 128 P CA 1.882 64.913 63.100 -0.115 0.000 0.822 128 P CB 0.418 32.054 31.700 -0.106 0.000 0.784 129 A N -0.747 122.047 122.820 -0.043 0.000 2.119 129 A HA -0.066 4.252 4.320 -0.003 0.000 0.216 129 A C 1.993 179.600 177.584 0.038 0.000 1.152 129 A CA 0.907 52.943 52.037 -0.001 0.000 0.708 129 A CB -0.505 18.495 19.000 0.001 0.000 0.805 129 A HN -0.012 nan 8.150 nan 0.000 0.460 130 R N -0.260 120.253 120.500 0.022 0.000 2.254 130 R HA 0.291 4.629 4.340 -0.003 0.000 0.195 130 R C 0.547 177.019 176.300 0.287 0.000 0.957 130 R CA 0.769 56.948 56.100 0.132 0.000 1.024 130 R CB -0.773 29.513 30.300 -0.023 0.000 0.952 130 R HN 0.373 nan 8.270 nan 0.000 0.484 131 A N 0.790 123.732 122.820 0.202 0.000 2.260 131 A HA 0.668 4.987 4.320 -0.003 0.000 0.314 131 A C 0.604 178.279 177.584 0.151 0.000 1.257 131 A CA -0.222 51.966 52.037 0.252 0.000 0.871 131 A CB 0.949 20.103 19.000 0.257 0.000 1.166 131 A HN 0.224 nan 8.150 nan 0.000 0.522 132 G N 1.185 110.069 108.800 0.140 0.000 2.783 132 G HA2 0.395 4.353 3.960 -0.003 0.000 0.182 132 G HA3 0.395 4.353 3.960 -0.003 0.000 0.182 132 G C 0.149 175.092 174.900 0.072 0.000 1.516 132 G CA -0.899 44.247 45.100 0.078 0.000 1.079 132 G HN 0.845 nan 8.290 nan 0.000 0.573 133 R N -0.606 119.913 120.500 0.032 0.000 2.640 133 R HA 0.216 4.554 4.340 -0.003 0.000 0.270 133 R C -0.522 175.879 176.300 0.168 0.000 1.024 133 R CA 0.287 56.431 56.100 0.074 0.000 1.085 133 R CB 0.181 30.423 30.300 -0.096 0.000 0.963 133 R HN 0.197 nan 8.270 nan 0.000 0.426 134 L N 2.486 123.865 121.223 0.260 0.000 2.329 134 L HA 0.485 4.823 4.340 -0.003 0.000 0.279 134 L C -0.578 176.417 176.870 0.208 0.000 1.014 134 L CA -1.091 53.868 54.840 0.200 0.000 0.814 134 L CB 1.960 44.109 42.059 0.149 0.000 1.257 134 L HN 0.288 nan 8.230 nan 0.000 0.424 135 V N 4.914 124.906 119.914 0.129 0.000 2.378 135 V HA 0.470 4.588 4.120 -0.003 0.000 0.288 135 V C -0.226 175.919 176.094 0.085 0.000 1.016 135 V CA -0.343 61.992 62.300 0.057 0.000 0.840 135 V CB 1.793 33.656 31.823 0.067 0.000 0.994 135 V HN 0.507 nan 8.190 nan 0.000 0.431 136 L N 6.063 127.321 121.223 0.058 0.000 2.372 136 L HA 0.625 4.963 4.340 -0.003 0.000 0.273 136 L C -0.781 176.061 176.870 -0.046 0.000 0.989 136 L CA -0.547 54.312 54.840 0.031 0.000 0.841 136 L CB 1.858 43.944 42.059 0.046 0.000 1.225 136 L HN 0.530 nan 8.230 nan 0.000 0.414 137 M N 2.369 121.907 119.600 -0.104 0.000 2.088 137 M HA 0.428 4.906 4.480 -0.003 0.000 0.346 137 M C 0.955 176.974 176.300 -0.467 0.000 1.111 137 M CA -0.163 54.993 55.300 -0.241 0.000 1.017 137 M CB 1.416 33.883 32.600 -0.221 0.000 1.568 137 M HN 0.669 nan 8.290 nan 0.000 0.445 138 G N 3.816 112.059 108.800 -0.928 0.000 2.424 138 G HA2 -0.179 3.779 3.960 -0.003 0.000 0.294 138 G HA3 -0.179 3.779 3.960 -0.003 0.000 0.294 138 G C -2.451 172.127 174.900 -0.536 0.000 0.939 138 G CA -0.751 43.615 45.100 -1.224 0.000 1.143 138 G HN 0.464 nan 8.290 nan 0.000 0.507 139 P HA 0.279 nan 4.420 nan 0.000 0.268 139 P C 1.039 178.384 177.300 0.076 0.000 1.204 139 P CA 0.731 63.779 63.100 -0.086 0.000 0.768 139 P CB 0.831 32.526 31.700 -0.008 0.000 0.842 140 G N 1.419 110.293 108.800 0.124 0.000 2.653 140 G HA2 0.378 4.336 3.960 -0.003 0.000 0.265 140 G HA3 0.378 4.336 3.960 -0.003 0.000 0.265 140 G C 0.992 176.012 174.900 0.200 0.000 1.237 140 G CA 0.114 45.319 45.100 0.175 0.000 0.946 140 G HN 0.745 nan 8.290 nan 0.000 0.522 141 G N -0.390 108.546 108.800 0.227 0.000 4.148 141 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.221 141 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.221 141 G C 1.415 176.489 174.900 0.291 0.000 1.373 141 G CA 1.499 46.744 45.100 0.242 0.000 0.940 141 G HN 1.747 nan 8.290 nan 0.000 0.610 142 L N 1.724 123.108 121.223 0.268 0.000 2.492 142 L HA 0.515 4.853 4.340 -0.003 0.000 0.223 142 L C 1.460 178.551 176.870 0.369 0.000 1.132 142 L CA 0.948 55.974 54.840 0.310 0.000 0.850 142 L CB -1.002 41.204 42.059 0.244 0.000 0.966 142 L HN 0.873 nan 8.230 nan 0.000 0.454 143 S N 0.565 116.472 115.700 0.346 0.000 2.565 143 S HA 0.573 5.041 4.470 -0.003 0.000 0.274 143 S C -0.184 174.520 174.600 0.172 0.000 1.309 143 S CA -0.518 57.868 58.200 0.309 0.000 1.043 143 S CB 1.377 64.822 63.200 0.409 0.000 0.939 143 S HN 0.355 nan 8.310 nan 0.000 0.504 144 I N 1.866 122.423 120.570 -0.022 0.000 2.500 144 I HA 0.311 4.479 4.170 -0.003 0.000 0.286 144 I C -1.343 174.652 176.117 -0.204 0.000 1.063 144 I CA -0.833 60.312 61.300 -0.258 0.000 1.062 144 I CB 1.252 38.736 38.000 -0.860 0.000 1.223 144 I HN 0.571 nan 8.210 nan 0.000 0.435 145 N N 8.594 127.217 118.700 -0.129 0.000 2.466 145 N HA 0.155 4.893 4.740 -0.003 0.000 0.263 145 N C 1.054 176.465 175.510 -0.166 0.000 1.178 145 N CA -0.004 52.992 53.050 -0.089 0.000 0.983 145 N CB 0.954 39.428 38.487 -0.020 0.000 1.331 145 N HN 0.709 nan 8.380 nan 0.000 0.500 146 L N 0.041 121.115 121.223 -0.248 0.000 2.187 146 L HA -0.127 4.211 4.340 -0.003 0.000 0.213 146 L C 0.921 177.450 176.870 -0.569 0.000 1.100 146 L CA 1.375 55.942 54.840 -0.454 0.000 0.765 146 L CB -0.214 41.488 42.059 -0.595 0.000 0.904 146 L HN 0.349 nan 8.230 nan 0.000 0.437 147 F N -0.798 119.100 119.950 -0.087 0.000 2.592 147 F HA 0.312 4.837 4.527 -0.003 0.000 0.280 147 F C 1.545 177.314 175.800 -0.053 0.000 1.083 147 F CA -0.335 57.625 58.000 -0.066 0.000 1.365 147 F CB -0.271 38.691 39.000 -0.063 0.000 1.100 147 F HN -0.226 nan 8.300 nan 0.000 0.633 148 A N 2.263 125.155 122.820 0.119 0.000 2.451 148 A HA 0.376 4.694 4.320 -0.003 0.000 0.266 148 A C -2.340 175.257 177.584 0.021 0.000 1.119 148 A CA -1.206 50.868 52.037 0.062 0.000 0.786 148 A CB -0.801 18.229 19.000 0.051 0.000 1.061 148 A HN -0.057 nan 8.150 nan 0.000 0.503 149 P HA 0.099 nan 4.420 nan 0.000 0.264 149 P C -0.696 176.602 177.300 -0.003 0.000 1.193 149 P CA 0.310 63.411 63.100 0.001 0.000 0.763 149 P CB 0.575 32.279 31.700 0.006 0.000 0.810 150 D N 3.568 123.960 120.400 -0.014 0.000 2.163 150 D HA 0.285 4.923 4.640 -0.003 0.000 0.248 150 D C -1.722 174.569 176.300 -0.015 0.000 1.035 150 D CA -1.025 52.967 54.000 -0.015 0.000 0.872 150 D CB 0.541 41.328 40.800 -0.023 0.000 1.183 150 D HN 0.325 nan 8.370 nan 0.000 0.445 151 P HA 0.114 nan 4.420 nan 0.000 0.279 151 P C 0.053 177.354 177.300 0.002 0.000 1.239 151 P CA -0.383 62.710 63.100 -0.012 0.000 0.789 151 P CB 0.563 32.255 31.700 -0.013 0.000 0.933 152 T N -1.766 112.791 114.554 0.005 0.000 2.748 152 T HA 0.004 4.352 4.350 -0.003 0.000 0.304 152 T C 1.212 175.919 174.700 0.013 0.000 1.041 152 T CA -0.269 61.837 62.100 0.010 0.000 1.033 152 T CB 0.833 69.707 68.868 0.009 0.000 0.995 152 T HN 0.595 nan 8.240 nan 0.000 0.536 153 E N 0.856 121.061 120.200 0.009 0.000 2.085 153 E HA -0.128 4.220 4.350 -0.003 0.000 0.194 153 E C 2.265 178.878 176.600 0.022 0.000 0.994 153 E CA 1.414 57.821 56.400 0.011 0.000 0.801 153 E CB -0.984 28.715 29.700 -0.002 0.000 0.743 153 E HN 0.894 nan 8.360 nan 0.000 0.453 154 G N 0.362 109.159 108.800 -0.005 0.000 2.418 154 G HA2 -0.229 3.729 3.960 -0.003 0.000 0.217 154 G HA3 -0.229 3.729 3.960 -0.003 0.000 0.217 154 G C 1.653 176.622 174.900 0.114 0.000 1.158 154 G CA 0.918 46.019 45.100 0.002 0.000 0.771 154 G HN 0.242 nan 8.290 nan 0.000 0.545 155 V N 0.695 120.650 119.914 0.067 0.000 2.343 155 V HA -0.151 3.967 4.120 -0.003 0.000 0.247 155 V C 2.795 178.943 176.094 0.090 0.000 1.051 155 V CA 2.075 64.423 62.300 0.079 0.000 1.036 155 V CB -0.369 31.469 31.823 0.025 0.000 0.654 155 V HN 0.333 nan 8.190 nan 0.000 0.451 156 K N -0.216 120.227 120.400 0.072 0.000 2.057 156 K HA -0.135 4.183 4.320 -0.003 0.000 0.207 156 K C 2.384 179.047 176.600 0.105 0.000 1.049 156 K CA 1.247 57.576 56.287 0.071 0.000 0.931 156 K CB -0.231 32.299 32.500 0.049 0.000 0.714 156 K HN 0.399 nan 8.250 nan 0.000 0.440 157 R N 0.594 121.182 120.500 0.147 0.000 2.092 157 R HA -0.102 4.236 4.340 -0.003 0.000 0.231 157 R C 2.346 178.783 176.300 0.228 0.000 1.119 157 R CA 0.758 56.981 56.100 0.206 0.000 0.970 157 R CB -0.436 30.007 30.300 0.238 0.000 0.864 157 R HN 0.128 nan 8.270 nan 0.000 0.440 158 L N 0.951 122.303 121.223 0.215 0.000 2.056 158 L HA -0.078 4.260 4.340 -0.003 0.000 0.207 158 L C 2.023 178.925 176.870 0.054 0.000 1.078 158 L CA 1.776 56.580 54.840 -0.060 0.000 0.749 158 L CB -0.576 41.466 42.059 -0.028 0.000 0.901 158 L HN -0.047 nan 8.230 nan 0.000 0.433 159 S N -0.455 115.304 115.700 0.098 0.000 2.370 159 S HA -0.231 4.237 4.470 -0.003 0.000 0.226 159 S C 1.988 176.641 174.600 0.089 0.000 1.033 159 S CA 1.549 59.809 58.200 0.100 0.000 1.011 159 S CB -0.311 62.941 63.200 0.087 0.000 0.852 159 S HN 0.444 nan 8.310 nan 0.000 0.457 160 K N 0.092 120.551 120.400 0.099 0.000 2.057 160 K HA -0.119 4.199 4.320 -0.003 0.000 0.207 160 K C 1.926 178.584 176.600 0.096 0.000 1.049 160 K CA 1.323 57.663 56.287 0.088 0.000 0.931 160 K CB -0.275 32.284 32.500 0.098 0.000 0.714 160 K HN 0.355 nan 8.250 nan 0.000 0.440 161 F N 1.510 121.457 119.950 -0.004 0.000 2.134 161 F HA -0.215 4.310 4.527 -0.004 0.000 0.299 161 F C 2.137 177.931 175.800 -0.009 0.000 1.097 161 F CA 1.763 59.757 58.000 -0.009 0.000 1.264 161 F CB -0.296 38.662 39.000 -0.069 0.000 1.001 161 F HN -0.023 nan 8.300 nan 0.000 0.479 162 S N -0.267 115.468 115.700 0.059 0.000 2.400 162 S HA -0.174 4.294 4.470 -0.003 0.000 0.232 162 S C 2.135 176.675 174.600 -0.099 0.000 1.025 162 S CA 1.331 59.517 58.200 -0.022 0.000 0.993 162 S CB -0.585 62.653 63.200 0.062 0.000 0.808 162 S HN 0.278 nan 8.310 nan 0.000 0.478 163 V N 0.611 120.486 119.914 -0.065 0.000 2.346 163 V HA 0.169 4.287 4.120 -0.003 0.000 0.244 163 V C 1.025 177.053 176.094 -0.109 0.000 1.037 163 V CA 1.322 63.585 62.300 -0.062 0.000 1.029 163 V CB -0.450 31.363 31.823 -0.018 0.000 0.663 163 V HN 0.487 nan 8.190 nan 0.000 0.454 164 A N 0.819 123.554 122.820 -0.141 0.000 2.763 164 A HA 0.631 4.949 4.320 -0.003 0.000 0.325 164 A C -2.770 174.640 177.584 -0.291 0.000 1.209 164 A CA -1.236 50.712 52.037 -0.149 0.000 0.764 164 A CB 0.578 19.542 19.000 -0.059 0.000 1.120 164 A HN 0.240 nan 8.150 nan 0.000 0.463 165 P HA 0.131 nan 4.420 nan 0.000 0.230 165 P C 0.274 177.501 177.300 -0.122 0.000 1.791 165 P CA 0.476 62.978 63.100 -0.997 0.000 1.020 165 P CB -0.219 31.005 31.700 -0.793 0.000 1.977 166 T N -2.458 112.139 114.554 0.072 0.000 2.943 166 T HA 0.346 4.694 4.350 -0.003 0.000 0.284 166 T C 1.311 176.031 174.700 0.033 0.000 1.015 166 T CA -1.010 61.170 62.100 0.134 0.000 1.042 166 T CB 1.865 70.747 68.868 0.023 0.000 1.055 166 T HN 0.042 nan 8.240 nan 0.000 0.500 167 R N 0.393 120.512 120.500 -0.635 0.000 2.103 167 R HA -0.167 4.171 4.340 -0.003 0.000 0.242 167 R C 1.790 177.959 176.300 -0.218 0.000 1.142 167 R CA 2.045 57.660 56.100 -0.808 0.000 0.960 167 R CB -0.367 29.439 30.300 -0.824 0.000 0.858 167 R HN 0.792 nan 8.270 nan 0.000 0.439 168 E N 0.407 120.534 120.200 -0.122 0.000 2.085 168 E HA -0.158 4.190 4.350 -0.003 0.000 0.194 168 E C 1.735 178.365 176.600 0.050 0.000 0.994 168 E CA 1.446 57.828 56.400 -0.030 0.000 0.801 168 E CB -0.236 29.451 29.700 -0.022 0.000 0.743 168 E HN 0.376 nan 8.360 nan 0.000 0.453 169 N N 0.017 118.793 118.700 0.126 0.000 2.244 169 N HA -0.104 4.634 4.740 -0.003 0.000 0.183 169 N C 1.669 177.344 175.510 0.274 0.000 1.016 169 N CA 0.508 53.691 53.050 0.221 0.000 0.866 169 N CB -0.226 38.428 38.487 0.278 0.000 0.980 169 N HN 0.111 nan 8.380 nan 0.000 0.430 170 L N 1.675 123.060 121.223 0.269 0.000 2.056 170 L HA -0.069 4.269 4.340 -0.003 0.000 0.207 170 L C 2.207 179.157 176.870 0.133 0.000 1.078 170 L CA 1.627 56.508 54.840 0.068 0.000 0.749 170 L CB -0.535 41.508 42.059 -0.027 0.000 0.901 170 L HN 0.171 nan 8.230 nan 0.000 0.433 171 E N -0.650 119.595 120.200 0.075 0.000 2.110 171 E HA -0.235 4.113 4.350 -0.003 0.000 0.193 171 E C 2.078 178.695 176.600 0.029 0.000 0.988 171 E CA 1.154 57.576 56.400 0.037 0.000 0.804 171 E CB -0.158 29.542 29.700 -0.000 0.000 0.745 171 E HN 0.586 nan 8.360 nan 0.000 0.458 172 A N 0.425 123.282 122.820 0.062 0.000 1.930 172 A HA -0.145 4.173 4.320 -0.003 0.000 0.217 172 A C 1.975 179.592 177.584 0.054 0.000 1.175 172 A CA 1.215 53.280 52.037 0.045 0.000 0.627 172 A CB -0.805 18.234 19.000 0.066 0.000 0.815 172 A HN 0.543 nan 8.150 nan 0.000 0.443 173 F N 0.595 120.526 119.950 -0.033 0.000 2.113 173 F HA -0.098 4.427 4.527 -0.004 0.000 0.297 173 F C 1.811 177.544 175.800 -0.111 0.000 1.103 173 F CA 1.679 59.648 58.000 -0.052 0.000 1.248 173 F CB -0.360 38.618 39.000 -0.036 0.000 0.999 173 F HN 0.122 nan 8.300 nan 0.000 0.475 174 L N 0.249 121.319 121.223 -0.255 0.000 2.083 174 L HA -0.189 4.149 4.340 -0.003 0.000 0.209 174 L C 2.598 179.174 176.870 -0.490 0.000 1.083 174 L CA 1.351 55.925 54.840 -0.443 0.000 0.752 174 L CB -0.612 41.381 42.059 -0.111 0.000 0.899 174 L HN 0.089 nan 8.230 nan 0.000 0.433 175 R N -0.309 120.016 120.500 -0.293 0.000 2.189 175 R HA -0.093 4.245 4.340 -0.003 0.000 0.223 175 R C 1.741 177.869 176.300 -0.288 0.000 1.092 175 R CA 1.283 57.234 56.100 -0.249 0.000 0.989 175 R CB -0.196 30.017 30.300 -0.145 0.000 0.876 175 R HN 0.385 nan 8.270 nan 0.000 0.457 176 V N -2.366 117.346 119.914 -0.336 0.000 3.577 176 V HA 0.120 4.238 4.120 -0.003 0.000 0.294 176 V C 1.422 177.264 176.094 -0.419 0.000 1.317 176 V CA 0.398 62.517 62.300 -0.302 0.000 1.169 176 V CB 0.183 31.880 31.823 -0.211 0.000 1.011 176 V HN 0.103 nan 8.190 nan 0.000 0.426 177 M N 1.472 120.681 119.600 -0.652 0.000 2.510 177 M HA 0.313 4.791 4.480 -0.003 0.000 0.256 177 M C 0.605 176.500 176.300 -0.675 0.000 1.132 177 M CA 0.806 55.577 55.300 -0.883 0.000 1.105 177 M CB 0.545 32.054 32.600 -1.819 0.000 1.375 177 M HN 0.554 nan 8.290 nan 0.000 0.477 178 V N -3.561 116.081 119.914 -0.453 0.000 2.876 178 V HA 0.340 4.458 4.120 -0.003 0.000 0.312 178 V C 0.536 176.592 176.094 -0.063 0.000 1.085 178 V CA -1.052 61.119 62.300 -0.216 0.000 0.945 178 V CB 1.616 33.315 31.823 -0.207 0.000 1.017 178 V HN 0.236 nan 8.190 nan 0.000 0.428 179 Y N 1.885 122.143 120.300 -0.070 0.000 2.184 179 Y HA 0.100 4.648 4.550 -0.004 0.000 0.290 179 Y C 1.351 177.228 175.900 -0.037 0.000 1.129 179 Y CA 1.980 60.059 58.100 -0.036 0.000 1.144 179 Y CB 0.191 38.652 38.460 0.003 0.000 0.995 179 Y HN 0.870 nan 8.280 nan 0.000 0.513 180 D N 0.978 121.357 120.400 -0.036 0.000 2.422 180 D HA 0.072 4.710 4.640 -0.003 0.000 0.227 180 D C 0.319 176.558 176.300 -0.101 0.000 1.190 180 D CA 0.075 54.013 54.000 -0.104 0.000 0.905 180 D CB 0.507 41.326 40.800 0.032 0.000 1.034 180 D HN 0.331 nan 8.370 nan 0.000 0.507 181 K N 2.218 122.527 120.400 -0.151 0.000 2.442 181 K HA -0.044 4.274 4.320 -0.003 0.000 0.198 181 K C 0.896 177.448 176.600 -0.080 0.000 1.042 181 K CA 0.210 56.422 56.287 -0.125 0.000 0.958 181 K CB 0.225 32.643 32.500 -0.137 0.000 0.766 181 K HN 0.288 nan 8.250 nan 0.000 0.474 182 N N 1.184 119.847 118.700 -0.060 0.000 2.520 182 N HA -0.067 4.671 4.740 -0.003 0.000 0.185 182 N C 1.420 176.923 175.510 -0.011 0.000 1.068 182 N CA 0.684 53.715 53.050 -0.032 0.000 0.911 182 N CB -0.058 38.416 38.487 -0.023 0.000 0.961 182 N HN 0.212 nan 8.380 nan 0.000 0.446 183 L N 0.148 121.367 121.223 -0.006 0.000 2.376 183 L HA 0.021 4.359 4.340 -0.003 0.000 0.219 183 L C 0.237 177.127 176.870 0.032 0.000 1.133 183 L CA 0.463 55.319 54.840 0.026 0.000 0.816 183 L CB -0.037 42.056 42.059 0.057 0.000 0.933 183 L HN 0.031 nan 8.230 nan 0.000 0.449 184 I N 1.178 121.744 120.570 -0.006 0.000 2.257 184 I HA 0.078 4.246 4.170 -0.003 0.000 0.290 184 I C 0.916 177.036 176.117 0.005 0.000 1.137 184 I CA 0.069 61.367 61.300 -0.003 0.000 1.255 184 I CB -0.640 37.325 38.000 -0.058 0.000 1.485 184 I HN 0.088 nan 8.210 nan 0.000 0.534 185 T N 2.651 117.219 114.554 0.023 0.000 2.816 185 T HA 0.345 4.693 4.350 -0.003 0.000 0.282 185 T C -1.609 173.105 174.700 0.023 0.000 0.993 185 T CA -1.376 60.735 62.100 0.018 0.000 0.994 185 T CB 1.280 70.161 68.868 0.022 0.000 1.025 185 T HN 0.158 nan 8.240 nan 0.000 0.529 186 P HA -0.097 nan 4.420 nan 0.000 0.216 186 P C 1.684 179.004 177.300 0.033 0.000 1.153 186 P CA 0.932 64.044 63.100 0.019 0.000 0.848 186 P CB 0.012 31.719 31.700 0.012 0.000 0.787 187 E N 0.027 120.248 120.200 0.034 0.000 2.106 187 E HA -0.161 4.187 4.350 -0.003 0.000 0.192 187 E C 2.004 178.638 176.600 0.056 0.000 0.984 187 E CA 0.948 57.373 56.400 0.042 0.000 0.806 187 E CB -1.462 28.258 29.700 0.033 0.000 0.750 187 E HN 0.185 nan 8.360 nan 0.000 0.458 188 L N 1.640 122.898 121.223 0.058 0.000 1.994 188 L HA -0.147 4.191 4.340 -0.003 0.000 0.208 188 L C 2.500 179.430 176.870 0.100 0.000 1.071 188 L CA 1.393 56.281 54.840 0.080 0.000 0.745 188 L CB -0.653 41.463 42.059 0.095 0.000 0.892 188 L HN -0.046 nan 8.230 nan 0.000 0.431 189 V N 0.183 120.150 119.914 0.087 0.000 2.255 189 V HA -0.336 3.782 4.120 -0.003 0.000 0.247 189 V C 2.354 178.528 176.094 0.133 0.000 1.051 189 V CA 2.107 64.464 62.300 0.095 0.000 1.018 189 V CB -0.913 30.938 31.823 0.046 0.000 0.641 189 V HN 0.477 nan 8.190 nan 0.000 0.445 190 D N -0.677 119.790 120.400 0.112 0.000 2.123 190 D HA -0.189 4.449 4.640 -0.003 0.000 0.196 190 D C 2.210 178.610 176.300 0.166 0.000 0.992 190 D CA 1.266 55.355 54.000 0.149 0.000 0.833 190 D CB -0.374 40.486 40.800 0.100 0.000 0.954 190 D HN 0.402 nan 8.370 nan 0.000 0.455 191 Q N 0.602 120.472 119.800 0.117 0.000 2.061 191 Q HA -0.158 4.180 4.340 -0.003 0.000 0.204 191 Q C 2.058 178.121 176.000 0.105 0.000 0.984 191 Q CA 1.190 57.050 55.803 0.096 0.000 0.846 191 Q CB 0.107 28.890 28.738 0.074 0.000 0.902 191 Q HN 0.134 nan 8.270 nan 0.000 0.421 192 R N -0.375 120.202 120.500 0.128 0.000 2.092 192 R HA -0.089 4.249 4.340 -0.003 0.000 0.231 192 R C 2.156 178.541 176.300 0.140 0.000 1.119 192 R CA 0.795 56.969 56.100 0.124 0.000 0.970 192 R CB -1.136 29.252 30.300 0.148 0.000 0.864 192 R HN 0.291 nan 8.270 nan 0.000 0.440 193 F N 1.716 121.693 119.950 0.044 0.000 2.134 193 F HA -0.147 4.378 4.527 -0.003 0.000 0.299 193 F C 2.239 178.091 175.800 0.087 0.000 1.097 193 F CA 1.233 59.278 58.000 0.075 0.000 1.264 193 F CB -0.480 38.577 39.000 0.096 0.000 1.001 193 F HN 0.045 nan 8.300 nan 0.000 0.479 194 A N 0.508 123.349 122.820 0.035 0.000 1.908 194 A HA -0.168 4.150 4.320 -0.003 0.000 0.218 194 A C 2.355 179.875 177.584 -0.107 0.000 1.181 194 A CA 1.968 53.962 52.037 -0.071 0.000 0.627 194 A CB -1.151 17.862 19.000 0.023 0.000 0.818 194 A HN 0.496 nan 8.150 nan 0.000 0.445 195 L N -1.188 120.007 121.223 -0.047 0.000 2.072 195 L HA -0.110 4.228 4.340 -0.003 0.000 0.205 195 L C 3.077 179.913 176.870 -0.055 0.000 1.079 195 L CA 0.936 55.750 54.840 -0.044 0.000 0.752 195 L CB -0.565 41.491 42.059 -0.005 0.000 0.906 195 L HN 0.431 nan 8.230 nan 0.000 0.436 196 A N -0.008 122.785 122.820 -0.045 0.000 2.019 196 A HA -0.170 4.148 4.320 -0.003 0.000 0.219 196 A C 2.287 179.872 177.584 0.002 0.000 1.164 196 A CA 1.876 53.916 52.037 0.006 0.000 0.644 196 A CB -0.437 18.566 19.000 0.006 0.000 0.805 196 A HN 0.514 nan 8.150 nan 0.000 0.449 197 S N -0.600 114.977 115.700 -0.204 0.000 2.557 197 S HA 0.127 4.595 4.470 -0.003 0.000 0.223 197 S C 0.808 175.297 174.600 -0.185 0.000 0.969 197 S CA 0.416 58.451 58.200 -0.274 0.000 0.927 197 S CB -1.168 61.601 63.200 -0.717 0.000 0.806 197 S HN 0.683 nan 8.310 nan 0.000 0.489 198 T N 0.357 114.833 114.554 -0.131 0.000 2.932 198 T HA 0.239 4.587 4.350 -0.003 0.000 0.312 198 T C -1.676 172.982 174.700 -0.070 0.000 1.071 198 T CA -0.893 61.153 62.100 -0.090 0.000 1.128 198 T CB 0.326 69.152 68.868 -0.071 0.000 0.984 198 T HN -0.066 nan 8.240 nan 0.000 0.549 199 P HA -0.177 nan 4.420 nan 0.000 0.216 199 P C 1.759 179.036 177.300 -0.039 0.000 1.153 199 P CA 1.329 64.402 63.100 -0.046 0.000 0.858 199 P CB 0.007 31.686 31.700 -0.035 0.000 0.789 200 E N -0.508 119.671 120.200 -0.035 0.000 2.106 200 E HA -0.101 4.247 4.350 -0.003 0.000 0.192 200 E C 1.729 178.306 176.600 -0.038 0.000 0.984 200 E CA 1.401 57.785 56.400 -0.027 0.000 0.806 200 E CB -1.143 28.546 29.700 -0.018 0.000 0.750 200 E HN 0.139 nan 8.360 nan 0.000 0.458 201 S N 1.402 117.073 115.700 -0.049 0.000 2.368 201 S HA 0.001 4.469 4.470 -0.003 0.000 0.224 201 S C 2.173 176.745 174.600 -0.046 0.000 1.029 201 S CA 0.924 59.089 58.200 -0.058 0.000 0.988 201 S CB -0.290 62.883 63.200 -0.044 0.000 0.838 201 S HN 0.214 nan 8.310 nan 0.000 0.462 202 L N 1.097 122.296 121.223 -0.040 0.000 2.042 202 L HA -0.158 4.180 4.340 -0.003 0.000 0.210 202 L C 2.679 179.520 176.870 -0.047 0.000 1.076 202 L CA 1.274 56.087 54.840 -0.045 0.000 0.749 202 L CB -1.391 40.631 42.059 -0.062 0.000 0.893 202 L HN 0.307 nan 8.230 nan 0.000 0.432 203 T N 0.014 114.542 114.554 -0.042 0.000 2.684 203 T HA -0.224 4.124 4.350 -0.003 0.000 0.267 203 T C 2.017 176.696 174.700 -0.035 0.000 1.036 203 T CA 1.527 63.605 62.100 -0.036 0.000 1.148 203 T CB -0.264 68.591 68.868 -0.022 0.000 0.863 203 T HN 0.480 nan 8.240 nan 0.000 0.436 204 A N 1.124 123.922 122.820 -0.036 0.000 1.877 204 A HA -0.124 4.194 4.320 -0.003 0.000 0.216 204 A C 2.580 180.131 177.584 -0.055 0.000 1.186 204 A CA 2.124 54.142 52.037 -0.033 0.000 0.620 204 A CB -1.283 17.650 19.000 -0.111 0.000 0.822 204 A HN 0.470 nan 8.150 nan 0.000 0.443 205 T N -0.730 113.783 114.554 -0.069 0.000 2.684 205 T HA -0.179 4.169 4.350 -0.003 0.000 0.267 205 T C 2.073 176.733 174.700 -0.067 0.000 1.036 205 T CA 1.692 63.762 62.100 -0.049 0.000 1.148 205 T CB -0.243 68.622 68.868 -0.004 0.000 0.863 205 T HN 0.588 nan 8.240 nan 0.000 0.436 206 R N 0.885 121.343 120.500 -0.069 0.000 2.073 206 R HA -0.050 4.288 4.340 -0.003 0.000 0.234 206 R C 2.607 178.825 176.300 -0.137 0.000 1.134 206 R CA 1.493 57.541 56.100 -0.086 0.000 0.952 206 R CB -0.507 29.750 30.300 -0.071 0.000 0.850 206 R HN 0.358 nan 8.270 nan 0.000 0.433 207 A N 0.777 123.511 122.820 -0.142 0.000 1.908 207 A HA -0.236 4.082 4.320 -0.003 0.000 0.218 207 A C 2.121 179.478 177.584 -0.379 0.000 1.181 207 A CA 1.764 53.642 52.037 -0.265 0.000 0.627 207 A CB -0.554 18.324 19.000 -0.204 0.000 0.818 207 A HN 0.495 nan 8.150 nan 0.000 0.445 208 M N 0.289 119.769 119.600 -0.200 0.000 2.086 208 M HA -0.013 4.465 4.480 -0.003 0.000 0.261 208 M C 2.002 177.833 176.300 -0.782 0.000 1.067 208 M CA 2.043 57.172 55.300 -0.286 0.000 1.116 208 M CB -1.020 31.472 32.600 -0.180 0.000 1.348 208 M HN 0.298 nan 8.290 nan 0.000 0.407 209 G N -0.409 108.083 108.800 -0.513 0.000 2.440 209 G HA2 -0.306 3.652 3.960 -0.003 0.000 0.218 209 G HA3 -0.306 3.652 3.960 -0.003 0.000 0.218 209 G C 1.576 176.281 174.900 -0.324 0.000 1.154 209 G CA 1.425 46.279 45.100 -0.410 0.000 0.767 209 G HN 0.513 nan 8.290 nan 0.000 0.552 210 K N 1.418 121.664 120.400 -0.258 0.000 2.148 210 K HA -0.089 4.229 4.320 -0.003 0.000 0.204 210 K C 2.674 179.178 176.600 -0.160 0.000 1.050 210 K CA 1.788 57.976 56.287 -0.164 0.000 0.942 210 K CB -0.347 32.054 32.500 -0.165 0.000 0.724 210 K HN 0.363 nan 8.250 nan 0.000 0.446 211 S N -0.444 115.088 115.700 -0.281 0.000 2.423 211 S HA -0.097 4.371 4.470 -0.003 0.000 0.231 211 S C 1.707 176.348 174.600 0.068 0.000 1.014 211 S CA 0.584 58.706 58.200 -0.131 0.000 0.965 211 S CB -0.660 62.491 63.200 -0.082 0.000 0.785 211 S HN 0.228 nan 8.310 nan 0.000 0.495 212 F N 2.606 122.620 119.950 0.106 0.000 2.202 212 F HA 0.192 4.717 4.527 -0.003 0.000 0.301 212 F C 2.591 178.447 175.800 0.094 0.000 1.082 212 F CA -0.005 58.064 58.000 0.115 0.000 1.313 212 F CB -1.194 37.858 39.000 0.086 0.000 1.024 212 F HN 0.374 nan 8.300 nan 0.000 0.495 213 A N 0.036 122.992 122.820 0.227 0.000 2.276 213 A HA 0.407 4.725 4.320 -0.003 0.000 0.212 213 A C 1.591 179.255 177.584 0.133 0.000 1.230 213 A CA 0.456 52.575 52.037 0.138 0.000 0.844 213 A CB -1.354 17.697 19.000 0.084 0.000 0.860 213 A HN 0.242 nan 8.150 nan 0.000 0.486 214 G N -2.135 106.770 108.800 0.176 0.000 2.569 214 G HA2 0.417 4.375 3.960 -0.003 0.000 0.249 214 G HA3 0.417 4.375 3.960 -0.003 0.000 0.249 214 G C 0.936 176.000 174.900 0.274 0.000 1.216 214 G CA 0.081 45.285 45.100 0.174 0.000 0.845 214 G HN 0.565 nan 8.290 nan 0.000 0.568 215 A N 0.319 123.267 122.820 0.213 0.000 2.206 215 A HA 0.102 4.420 4.320 -0.003 0.000 0.211 215 A C 1.443 179.104 177.584 0.128 0.000 1.158 215 A CA 1.314 53.503 52.037 0.254 0.000 0.761 215 A CB -0.038 19.046 19.000 0.141 0.000 0.801 215 A HN 0.596 nan 8.150 nan 0.000 0.473 216 D N -0.702 119.756 120.400 0.096 0.000 2.460 216 D HA 0.042 4.680 4.640 -0.003 0.000 0.229 216 D C 0.928 177.202 176.300 -0.043 0.000 1.170 216 D CA -0.378 53.601 54.000 -0.034 0.000 0.827 216 D CB -1.155 39.657 40.800 0.019 0.000 0.973 216 D HN 0.519 nan 8.370 nan 0.000 0.496 217 F N 0.526 120.526 119.950 0.083 0.000 2.216 217 F HA 0.011 4.536 4.527 -0.003 0.000 0.300 217 F C 1.740 177.586 175.800 0.077 0.000 1.085 217 F CA 0.593 58.656 58.000 0.105 0.000 1.326 217 F CB -0.650 38.415 39.000 0.108 0.000 1.027 217 F HN -0.083 nan 8.300 nan 0.000 0.497 218 E N 1.048 120.817 120.200 -0.717 0.000 2.171 218 E HA -0.208 4.140 4.350 -0.003 0.000 0.197 218 E C 2.408 178.904 176.600 -0.172 0.000 0.997 218 E CA 0.953 57.107 56.400 -0.409 0.000 0.810 218 E CB -0.350 29.042 29.700 -0.513 0.000 0.738 218 E HN 0.583 nan 8.360 nan 0.000 0.467 219 A N 0.707 123.453 122.820 -0.123 0.000 2.076 219 A HA -0.097 4.221 4.320 -0.003 0.000 0.220 219 A C 2.235 179.832 177.584 0.021 0.000 1.160 219 A CA 1.519 53.525 52.037 -0.052 0.000 0.653 219 A CB -0.539 18.449 19.000 -0.019 0.000 0.801 219 A HN 0.348 nan 8.150 nan 0.000 0.455 220 G N -1.361 107.491 108.800 0.087 0.000 2.683 220 G HA2 0.199 4.157 3.960 -0.003 0.000 0.213 220 G HA3 0.199 4.157 3.960 -0.003 0.000 0.213 220 G C 0.870 175.854 174.900 0.139 0.000 1.142 220 G CA -0.015 45.179 45.100 0.157 0.000 0.793 220 G HN 0.477 nan 8.290 nan 0.000 0.534 221 M N 1.355 120.981 119.600 0.043 0.000 3.690 221 M HA 0.342 4.820 4.480 -0.003 0.000 0.209 221 M C 1.309 177.366 176.300 -0.404 0.000 1.403 221 M CA -0.110 55.127 55.300 -0.106 0.000 1.621 221 M CB 0.341 32.828 32.600 -0.188 0.000 1.056 221 M HN 0.067 nan 8.290 nan 0.000 0.593 222 M N 0.383 119.928 119.600 -0.092 0.000 2.476 222 M HA -0.087 4.391 4.480 -0.003 0.000 0.262 222 M C 1.729 178.014 176.300 -0.025 0.000 1.079 222 M CA 1.112 56.374 55.300 -0.064 0.000 1.104 222 M CB -0.197 32.436 32.600 0.055 0.000 1.409 222 M HN 0.743 nan 8.290 nan 0.000 0.467 223 W N 0.878 122.236 121.300 0.097 0.000 2.424 223 W HA -0.137 4.521 4.660 -0.003 0.000 0.264 223 W C 1.083 177.669 176.519 0.111 0.000 1.229 223 W CA 0.554 57.958 57.345 0.099 0.000 1.208 223 W CB -1.213 28.299 29.460 0.086 0.000 1.127 223 W HN 0.243 nan 8.180 nan 0.000 0.588 224 R N 0.868 121.057 120.500 -0.519 0.000 2.275 224 R HA 0.012 4.350 4.340 -0.003 0.000 0.199 224 R C 1.393 177.692 176.300 -0.002 0.000 0.989 224 R CA 1.094 56.962 56.100 -0.386 0.000 1.016 224 R CB 0.005 29.884 30.300 -0.700 0.000 0.918 224 R HN 0.365 nan 8.270 nan 0.000 0.473 225 E N -0.157 120.025 120.200 -0.029 0.000 2.474 225 E HA -0.033 4.315 4.350 -0.003 0.000 0.215 225 E C 1.677 178.163 176.600 -0.190 0.000 0.867 225 E CA 0.244 56.582 56.400 -0.103 0.000 1.135 225 E CB 0.701 30.307 29.700 -0.157 0.000 1.147 225 E HN 0.109 nan 8.360 nan 0.000 0.534 226 V N 0.698 120.607 119.914 -0.008 0.000 2.867 226 V HA -0.261 3.857 4.120 -0.003 0.000 0.260 226 V C 2.300 178.396 176.094 0.004 0.000 1.099 226 V CA 1.481 63.783 62.300 0.003 0.000 1.122 226 V CB -1.528 30.352 31.823 0.095 0.000 0.708 226 V HN 0.410 nan 8.190 nan 0.000 0.490 227 Y N 1.539 121.862 120.300 0.038 0.000 2.465 227 Y HA -0.041 4.507 4.550 -0.003 0.000 0.289 227 Y C 2.333 178.245 175.900 0.020 0.000 1.150 227 Y CA 1.377 59.497 58.100 0.033 0.000 1.293 227 Y CB -0.777 37.701 38.460 0.029 0.000 0.977 227 Y HN 0.140 nan 8.280 nan 0.000 0.556 228 R N 0.793 120.928 120.500 -0.609 0.000 2.275 228 R HA 0.210 4.548 4.340 -0.003 0.000 0.199 228 R C 0.131 176.325 176.300 -0.176 0.000 0.989 228 R CA -0.023 55.814 56.100 -0.438 0.000 1.016 228 R CB -0.054 29.921 30.300 -0.542 0.000 0.918 228 R HN 0.319 nan 8.270 nan 0.000 0.473 229 L N 1.354 122.514 121.223 -0.104 0.000 2.410 229 L HA 0.105 4.443 4.340 -0.003 0.000 0.273 229 L C 1.370 178.241 176.870 0.002 0.000 1.152 229 L CA 0.263 55.083 54.840 -0.033 0.000 0.855 229 L CB 0.714 42.779 42.059 0.010 0.000 1.129 229 L HN 0.044 nan 8.230 nan 0.000 0.463 230 R N 1.170 121.674 120.500 0.005 0.000 2.282 230 R HA 0.049 4.387 4.340 -0.003 0.000 0.195 230 R C 0.294 176.614 176.300 0.034 0.000 0.909 230 R CA -0.139 55.972 56.100 0.018 0.000 1.039 230 R CB 0.359 30.662 30.300 0.005 0.000 1.015 230 R HN 0.648 nan 8.270 nan 0.000 0.513 231 Q N 1.882 121.709 119.800 0.045 0.000 2.256 231 Q HA 0.330 4.668 4.340 -0.003 0.000 0.232 231 Q C -2.628 173.429 176.000 0.095 0.000 0.965 231 Q CA -2.438 53.399 55.803 0.056 0.000 0.908 231 Q CB 0.270 29.045 28.738 0.061 0.000 1.209 231 Q HN -0.218 nan 8.270 nan 0.000 0.489 232 P HA 0.081 nan 4.420 nan 0.000 0.266 232 P C -0.980 176.543 177.300 0.372 0.000 1.195 232 P CA -0.034 63.198 63.100 0.220 0.000 0.768 232 P CB 0.638 32.418 31.700 0.133 0.000 0.838 233 V N 4.515 124.640 119.914 0.351 0.000 2.525 233 V HA 0.241 4.359 4.120 -0.003 0.000 0.299 233 V C -0.436 175.677 176.094 0.031 0.000 1.034 233 V CA -0.637 61.802 62.300 0.231 0.000 0.863 233 V CB 1.819 33.732 31.823 0.150 0.000 0.999 233 V HN 0.324 nan 8.190 nan 0.000 0.423 234 L N 6.961 128.002 121.223 -0.304 0.000 2.264 234 L HA 0.562 4.900 4.340 -0.003 0.000 0.287 234 L C -0.481 176.299 176.870 -0.150 0.000 1.039 234 L CA 0.210 54.750 54.840 -0.500 0.000 0.829 234 L CB 0.660 41.977 42.059 -1.237 0.000 1.211 234 L HN 0.537 nan 8.230 nan 0.000 0.427 235 L N 6.471 127.700 121.223 0.010 0.000 2.319 235 L HA 0.415 4.753 4.340 -0.003 0.000 0.280 235 L C -0.308 176.680 176.870 0.197 0.000 1.099 235 L CA 0.023 54.964 54.840 0.168 0.000 0.828 235 L CB 0.608 42.856 42.059 0.316 0.000 1.150 235 L HN 0.528 nan 8.230 nan 0.000 0.442 236 I N 2.562 123.246 120.570 0.190 0.000 2.465 236 I HA 0.406 4.574 4.170 -0.003 0.000 0.291 236 I C -0.796 175.455 176.117 0.223 0.000 1.014 236 I CA -0.429 61.009 61.300 0.230 0.000 1.093 236 I CB 2.073 40.224 38.000 0.250 0.000 1.267 236 I HN 0.538 nan 8.210 nan 0.000 0.431 237 W N 3.686 125.058 121.300 0.120 0.000 2.936 237 W HA 0.536 5.194 4.660 -0.002 0.000 0.338 237 W C -0.151 176.471 176.519 0.172 0.000 1.121 237 W CA -0.884 56.534 57.345 0.122 0.000 1.209 237 W CB 2.567 32.070 29.460 0.071 0.000 1.420 237 W HN 0.531 nan 8.180 nan 0.000 0.516 238 G N 2.520 111.535 108.800 0.359 0.000 2.339 238 G HA2 0.157 4.115 3.960 -0.003 0.000 0.287 238 G HA3 0.157 4.115 3.960 -0.003 0.000 0.287 238 G C 0.757 175.840 174.900 0.304 0.000 1.163 238 G CA -0.402 44.881 45.100 0.304 0.000 0.872 238 G HN 0.693 nan 8.290 nan 0.000 0.464 239 R N 1.427 122.043 120.500 0.193 0.000 2.139 239 R HA -0.126 4.212 4.340 -0.003 0.000 0.243 239 R C 0.996 177.362 176.300 0.110 0.000 1.145 239 R CA 1.608 57.775 56.100 0.111 0.000 0.976 239 R CB 0.118 30.433 30.300 0.024 0.000 0.866 239 R HN 0.519 nan 8.270 nan 0.000 0.449 240 E N 0.818 121.084 120.200 0.109 0.000 2.394 240 E HA 0.035 4.383 4.350 -0.003 0.000 0.191 240 E C -0.934 175.756 176.600 0.150 0.000 1.044 240 E CA -0.114 56.363 56.400 0.128 0.000 0.939 240 E CB 0.193 30.003 29.700 0.184 0.000 1.089 240 E HN 0.201 nan 8.360 nan 0.000 0.456 241 D N 0.962 121.485 120.400 0.205 0.000 2.451 241 D HA -0.039 4.599 4.640 -0.003 0.000 0.254 241 D C 0.408 176.785 176.300 0.127 0.000 1.204 241 D CA 0.390 54.519 54.000 0.214 0.000 0.896 241 D CB 0.552 41.576 40.800 0.373 0.000 1.136 241 D HN 0.136 nan 8.370 nan 0.000 0.499 242 R N 2.534 123.052 120.500 0.029 0.000 2.362 242 R HA 0.108 4.446 4.340 -0.003 0.000 0.227 242 R C 1.284 177.540 176.300 -0.073 0.000 0.905 242 R CA -0.138 55.953 56.100 -0.016 0.000 1.067 242 R CB 0.755 31.030 30.300 -0.041 0.000 1.078 242 R HN 0.274 nan 8.270 nan 0.000 0.516 243 V N 0.334 120.150 119.914 -0.164 0.000 2.602 243 V HA 0.046 4.164 4.120 -0.003 0.000 0.235 243 V C 0.317 176.350 176.094 -0.103 0.000 1.087 243 V CA 0.695 62.840 62.300 -0.258 0.000 1.117 243 V CB 0.058 31.438 31.823 -0.738 0.000 0.820 243 V HN 0.197 nan 8.190 nan 0.000 0.490 244 N N 1.228 119.910 118.700 -0.030 0.000 2.706 244 N HA 0.384 5.122 4.740 -0.003 0.000 0.240 244 N C -2.867 172.907 175.510 0.440 0.000 1.039 244 N CA -1.402 51.773 53.050 0.208 0.000 0.888 244 N CB 1.328 39.970 38.487 0.259 0.000 1.128 244 N HN 0.278 nan 8.380 nan 0.000 0.512 245 P HA 0.059 nan 4.420 nan 0.000 0.273 245 P C 1.332 178.738 177.300 0.176 0.000 1.250 245 P CA -0.660 62.594 63.100 0.256 0.000 0.793 245 P CB 1.120 32.888 31.700 0.114 0.000 1.011 246 L N 1.619 122.815 121.223 -0.045 0.000 2.079 246 L HA -0.196 4.142 4.340 -0.003 0.000 0.210 246 L C 1.658 178.223 176.870 -0.508 0.000 1.081 246 L CA 2.100 56.634 54.840 -0.511 0.000 0.752 246 L CB -1.446 40.453 42.059 -0.267 0.000 0.896 246 L HN 0.393 nan 8.230 nan 0.000 0.433 247 D N -1.462 118.822 120.400 -0.194 0.000 2.265 247 D HA -0.164 4.474 4.640 -0.003 0.000 0.208 247 D C 1.962 178.161 176.300 -0.168 0.000 0.977 247 D CA 1.109 55.053 54.000 -0.094 0.000 0.871 247 D CB -0.809 40.078 40.800 0.144 0.000 0.925 247 D HN 0.462 nan 8.370 nan 0.000 0.485 248 G N 0.298 108.991 108.800 -0.178 0.000 2.679 248 G HA2 0.067 4.025 3.960 -0.003 0.000 0.212 248 G HA3 0.067 4.025 3.960 -0.003 0.000 0.212 248 G C 1.590 176.371 174.900 -0.198 0.000 1.137 248 G CA 0.559 45.607 45.100 -0.086 0.000 0.787 248 G HN 0.488 nan 8.290 nan 0.000 0.534 249 A N 0.212 122.646 122.820 -0.643 0.000 2.072 249 A HA 0.323 4.641 4.320 -0.003 0.000 0.216 249 A C 2.261 179.708 177.584 -0.228 0.000 1.156 249 A CA 0.250 51.884 52.037 -0.671 0.000 0.701 249 A CB -0.116 18.169 19.000 -1.191 0.000 0.816 249 A HN 0.335 nan 8.150 nan 0.000 0.458 250 L N -0.544 120.563 121.223 -0.193 0.000 1.994 250 L HA -0.173 4.165 4.340 -0.003 0.000 0.208 250 L C 2.488 179.340 176.870 -0.031 0.000 1.071 250 L CA 1.299 56.078 54.840 -0.102 0.000 0.745 250 L CB -0.823 41.181 42.059 -0.092 0.000 0.892 250 L HN 0.226 nan 8.230 nan 0.000 0.431 251 V N 0.244 120.151 119.914 -0.012 0.000 2.295 251 V HA -0.302 3.816 4.120 -0.003 0.000 0.246 251 V C 2.780 178.943 176.094 0.115 0.000 1.049 251 V CA 1.898 64.234 62.300 0.061 0.000 1.024 251 V CB -0.940 30.946 31.823 0.105 0.000 0.648 251 V HN 0.489 nan 8.190 nan 0.000 0.447 252 A N -0.205 122.694 122.820 0.131 0.000 1.902 252 A HA -0.185 4.133 4.320 -0.003 0.000 0.217 252 A C 2.161 179.814 177.584 0.116 0.000 1.181 252 A CA 2.012 54.143 52.037 0.156 0.000 0.623 252 A CB -0.590 18.531 19.000 0.202 0.000 0.818 252 A HN 0.452 nan 8.150 nan 0.000 0.443 253 L N -0.074 121.193 121.223 0.074 0.000 2.042 253 L HA -0.146 4.192 4.340 -0.003 0.000 0.210 253 L C 2.249 179.150 176.870 0.053 0.000 1.076 253 L CA 2.822 57.694 54.840 0.052 0.000 0.749 253 L CB -0.581 41.482 42.059 0.006 0.000 0.893 253 L HN 0.373 nan 8.230 nan 0.000 0.432 254 K N -0.893 119.536 120.400 0.048 0.000 2.057 254 K HA -0.095 4.223 4.320 -0.003 0.000 0.206 254 K C 1.912 178.554 176.600 0.071 0.000 1.050 254 K CA 1.974 58.289 56.287 0.048 0.000 0.935 254 K CB -0.480 32.041 32.500 0.036 0.000 0.715 254 K HN 0.587 nan 8.250 nan 0.000 0.439 255 T N -2.093 112.523 114.554 0.102 0.000 3.037 255 T HA 0.256 4.604 4.350 -0.003 0.000 0.252 255 T C 0.832 175.622 174.700 0.151 0.000 1.073 255 T CA -0.206 61.976 62.100 0.137 0.000 1.091 255 T CB -0.199 68.781 68.868 0.188 0.000 0.935 255 T HN 0.049 nan 8.240 nan 0.000 0.488 256 I N 3.421 124.067 120.570 0.127 0.000 2.421 256 I HA 0.200 4.368 4.170 -0.003 0.000 0.291 256 I C -1.485 174.690 176.117 0.097 0.000 1.089 256 I CA -2.214 59.154 61.300 0.112 0.000 1.354 256 I CB 1.343 39.410 38.000 0.110 0.000 1.413 256 I HN -0.002 nan 8.210 nan 0.000 0.513 257 P HA -0.169 nan 4.420 nan 0.000 0.216 257 P C 0.656 178.001 177.300 0.075 0.000 1.157 257 P CA 1.566 64.712 63.100 0.077 0.000 0.880 257 P CB 0.123 31.865 31.700 0.070 0.000 0.791 258 R N -0.897 119.654 120.500 0.084 0.000 2.702 258 R HA 0.454 4.792 4.340 -0.003 0.000 0.314 258 R C 0.240 176.615 176.300 0.125 0.000 1.152 258 R CA -0.457 55.702 56.100 0.098 0.000 1.097 258 R CB 0.110 30.468 30.300 0.095 0.000 1.343 258 R HN 0.110 nan 8.270 nan 0.000 0.575 259 A N 1.110 123.994 122.820 0.106 0.000 2.407 259 A HA 0.212 4.530 4.320 -0.003 0.000 0.248 259 A C -0.076 177.560 177.584 0.086 0.000 1.082 259 A CA 0.083 52.181 52.037 0.102 0.000 0.785 259 A CB 0.480 19.535 19.000 0.091 0.000 1.020 259 A HN 0.316 nan 8.150 nan 0.000 0.489 260 Q N -0.501 119.336 119.800 0.061 0.000 2.433 260 Q HA 0.667 5.005 4.340 -0.003 0.000 0.279 260 Q C -1.616 174.397 176.000 0.022 0.000 1.105 260 Q CA -0.836 54.987 55.803 0.034 0.000 0.815 260 Q CB 2.497 31.247 28.738 0.021 0.000 1.403 260 Q HN 0.623 nan 8.270 nan 0.000 0.435 261 L N 0.753 121.990 121.223 0.024 0.000 2.410 261 L HA 0.498 4.836 4.340 -0.003 0.000 0.270 261 L C -1.795 175.088 176.870 0.021 0.000 0.983 261 L CA -0.249 54.617 54.840 0.043 0.000 0.822 261 L CB 1.777 43.846 42.059 0.017 0.000 1.285 261 L HN 0.697 nan 8.230 nan 0.000 0.409 262 H N 3.096 122.129 119.070 -0.062 0.000 2.547 262 H HA 0.766 5.320 4.556 -0.003 0.000 0.342 262 H C -1.476 173.727 175.328 -0.209 0.000 1.048 262 H CA -0.512 55.422 56.048 -0.190 0.000 1.204 262 H CB 1.700 31.297 29.762 -0.275 0.000 1.493 262 H HN 0.471 nan 8.280 nan 0.000 0.511 263 V N 6.018 125.691 119.914 -0.403 0.000 2.459 263 V HA 0.277 4.395 4.120 -0.003 0.000 0.295 263 V C -0.752 175.144 176.094 -0.330 0.000 1.029 263 V CA -0.665 61.517 62.300 -0.198 0.000 0.874 263 V CB 1.043 32.798 31.823 -0.113 0.000 0.985 263 V HN 0.610 nan 8.190 nan 0.000 0.438 264 F N 2.663 122.690 119.950 0.128 0.000 2.385 264 F HA 0.642 5.167 4.527 -0.003 0.000 0.360 264 F C 1.102 176.902 175.800 -0.001 0.000 1.122 264 F CA -0.536 57.513 58.000 0.082 0.000 1.090 264 F CB 1.295 40.362 39.000 0.111 0.000 1.150 264 F HN 0.598 nan 8.300 nan 0.000 0.472 265 G N 1.629 110.498 108.800 0.116 0.000 2.544 265 G HA2 0.305 4.263 3.960 -0.003 0.000 0.242 265 G HA3 0.305 4.263 3.960 -0.003 0.000 0.242 265 G C -0.220 174.605 174.900 -0.125 0.000 1.247 265 G CA -0.418 44.667 45.100 -0.024 0.000 0.840 265 G HN 0.797 nan 8.290 nan 0.000 0.578 266 Q N -2.038 117.507 119.800 -0.426 0.000 2.463 266 Q HA -0.196 4.142 4.340 -0.003 0.000 0.299 266 Q C -0.304 175.403 176.000 -0.489 0.000 1.353 266 Q CA 0.596 55.829 55.803 -0.950 0.000 0.828 266 Q CB -1.980 26.437 28.738 -0.535 0.000 1.157 266 Q HN 0.570 nan 8.270 nan 0.000 0.436 267 C N -0.858 118.287 119.300 -0.258 0.000 2.811 267 C HA 0.761 5.219 4.460 -0.003 0.000 0.352 267 C C 1.020 176.073 174.990 0.105 0.000 1.098 267 C CA 0.180 59.212 59.018 0.022 0.000 1.295 267 C CB 1.166 28.966 27.740 0.100 0.000 1.758 267 C HN 0.656 nan 8.230 nan 0.000 0.488 268 G N 2.101 110.989 108.800 0.147 0.000 2.574 268 G HA2 0.255 4.213 3.960 -0.003 0.000 0.248 268 G HA3 0.255 4.213 3.960 -0.003 0.000 0.248 268 G C 0.682 175.655 174.900 0.123 0.000 1.422 268 G CA 0.372 45.548 45.100 0.126 0.000 1.051 268 G HN 0.976 nan 8.290 nan 0.000 0.560 269 H N -1.240 117.801 119.070 -0.048 0.000 2.421 269 H HA -0.034 4.520 4.556 -0.003 0.000 0.298 269 H C 0.482 175.865 175.328 0.091 0.000 1.087 269 H CA 0.781 56.806 56.048 -0.038 0.000 1.330 269 H CB 0.031 29.718 29.762 -0.126 0.000 1.388 269 H HN 0.288 nan 8.280 nan 0.000 0.526 270 W N 1.592 122.794 121.300 -0.163 0.000 1.518 270 W HA 0.211 4.870 4.660 -0.002 0.000 0.426 270 W C 1.001 177.383 176.519 -0.229 0.000 0.675 270 W CA -0.629 56.559 57.345 -0.261 0.000 1.936 270 W CB -0.669 28.681 29.460 -0.183 0.000 1.749 270 W HN 0.011 nan 8.180 nan 0.000 0.247 271 V N 1.705 121.574 119.914 -0.076 0.000 2.332 271 V HA -0.341 3.777 4.120 -0.003 0.000 0.248 271 V C 2.802 178.752 176.094 -0.240 0.000 1.055 271 V CA 2.481 64.714 62.300 -0.112 0.000 1.038 271 V CB -0.423 31.346 31.823 -0.089 0.000 0.651 271 V HN 0.421 nan 8.190 nan 0.000 0.450 272 Q N -0.141 119.387 119.800 -0.454 0.000 2.291 272 Q HA -0.112 4.226 4.340 -0.003 0.000 0.205 272 Q C 1.951 177.859 176.000 -0.153 0.000 0.970 272 Q CA 1.881 57.348 55.803 -0.560 0.000 0.876 272 Q CB -0.423 27.892 28.738 -0.705 0.000 0.935 272 Q HN 0.501 nan 8.270 nan 0.000 0.455 273 V N 1.222 121.071 119.914 -0.109 0.000 2.436 273 V HA -0.073 4.045 4.120 -0.003 0.000 0.240 273 V C 2.139 178.313 176.094 0.134 0.000 1.040 273 V CA 1.390 63.685 62.300 -0.007 0.000 1.052 273 V CB -0.229 31.584 31.823 -0.016 0.000 0.707 273 V HN 0.262 nan 8.190 nan 0.000 0.469 274 E N 0.191 120.458 120.200 0.112 0.000 2.208 274 E HA -0.077 4.271 4.350 -0.003 0.000 0.193 274 E C 0.626 177.249 176.600 0.038 0.000 0.988 274 E CA 0.617 57.083 56.400 0.111 0.000 0.828 274 E CB 0.169 29.931 29.700 0.103 0.000 0.763 274 E HN 0.289 nan 8.360 nan 0.000 0.478 275 K N 0.568 120.928 120.400 -0.067 0.000 3.202 275 K HA 0.095 4.413 4.320 -0.003 0.000 0.206 275 K C 0.670 177.159 176.600 -0.186 0.000 1.142 275 K CA -0.246 55.867 56.287 -0.290 0.000 0.979 275 K CB 0.090 32.127 32.500 -0.772 0.000 0.863 275 K HN 0.095 nan 8.250 nan 0.000 0.479 276 F N -0.342 119.567 119.950 -0.068 0.000 2.134 276 F HA -0.142 4.384 4.527 -0.003 0.000 0.299 276 F C 1.571 177.418 175.800 0.077 0.000 1.097 276 F CA 1.189 59.210 58.000 0.036 0.000 1.264 276 F CB -0.366 38.641 39.000 0.011 0.000 1.001 276 F HN 0.057 nan 8.300 nan 0.000 0.479 277 D N 0.160 120.005 120.400 -0.926 0.000 2.097 277 D HA -0.146 4.492 4.640 -0.003 0.000 0.197 277 D C 1.926 178.080 176.300 -0.243 0.000 0.984 277 D CA 1.683 55.340 54.000 -0.572 0.000 0.826 277 D CB -0.084 40.292 40.800 -0.707 0.000 0.973 277 D HN 0.411 nan 8.370 nan 0.000 0.460 278 E N -0.563 119.484 120.200 -0.256 0.000 2.051 278 E HA -0.103 4.245 4.350 -0.003 0.000 0.192 278 E C 1.781 178.382 176.600 0.003 0.000 0.991 278 E CA 0.707 57.033 56.400 -0.122 0.000 0.799 278 E CB -0.434 29.132 29.700 -0.224 0.000 0.748 278 E HN 0.371 nan 8.360 nan 0.000 0.449 279 F N 1.941 121.809 119.950 -0.136 0.000 2.095 279 F HA -0.239 4.286 4.527 -0.004 0.000 0.298 279 F C 1.643 177.459 175.800 0.027 0.000 1.104 279 F CA 1.458 59.458 58.000 0.001 0.000 1.232 279 F CB -0.278 38.722 39.000 0.002 0.000 0.987 279 F HN -0.058 nan 8.300 nan 0.000 0.475 280 N N 1.009 119.634 118.700 -0.126 0.000 2.043 280 N HA -0.195 4.543 4.740 -0.003 0.000 0.193 280 N C 1.801 177.207 175.510 -0.172 0.000 1.037 280 N CA 1.940 54.884 53.050 -0.176 0.000 0.851 280 N CB -0.497 38.018 38.487 0.046 0.000 1.027 280 N HN 0.400 nan 8.380 nan 0.000 0.422 281 K N 0.065 120.401 120.400 -0.107 0.000 2.097 281 K HA -0.049 4.269 4.320 -0.003 0.000 0.205 281 K C 1.866 178.412 176.600 -0.090 0.000 1.050 281 K CA 0.477 56.715 56.287 -0.082 0.000 0.938 281 K CB -0.174 32.292 32.500 -0.057 0.000 0.718 281 K HN -0.005 nan 8.250 nan 0.000 0.442 282 L N 1.234 122.387 121.223 -0.117 0.000 2.012 282 L HA -0.184 4.154 4.340 -0.003 0.000 0.210 282 L C 2.140 178.950 176.870 -0.099 0.000 1.073 282 L CA 1.920 56.693 54.840 -0.112 0.000 0.748 282 L CB -0.899 41.080 42.059 -0.134 0.000 0.891 282 L HN 0.166 nan 8.230 nan 0.000 0.431 283 T N -0.488 113.919 114.554 -0.245 0.000 2.737 283 T HA -0.142 4.206 4.350 -0.003 0.000 0.265 283 T C 2.013 176.711 174.700 -0.003 0.000 1.038 283 T CA 1.678 63.656 62.100 -0.204 0.000 1.144 283 T CB -0.250 68.303 68.868 -0.526 0.000 0.866 283 T HN 0.223 nan 8.240 nan 0.000 0.434 284 I N 0.900 121.486 120.570 0.026 0.000 2.163 284 I HA -0.201 3.967 4.170 -0.003 0.000 0.243 284 I C 2.739 178.913 176.117 0.094 0.000 1.085 284 I CA 1.422 62.811 61.300 0.148 0.000 1.347 284 I CB -0.305 37.640 38.000 -0.091 0.000 1.044 284 I HN 0.212 nan 8.210 nan 0.000 0.408 285 E N 1.027 121.245 120.200 0.030 0.000 2.051 285 E HA -0.267 4.081 4.350 -0.003 0.000 0.192 285 E C 2.043 178.702 176.600 0.097 0.000 0.991 285 E CA 1.520 57.943 56.400 0.038 0.000 0.799 285 E CB -0.423 29.294 29.700 0.028 0.000 0.748 285 E HN 0.380 nan 8.360 nan 0.000 0.449 286 F N 0.611 120.545 119.950 -0.027 0.000 2.171 286 F HA -0.025 4.499 4.527 -0.004 0.000 0.300 286 F C 1.590 177.384 175.800 -0.011 0.000 1.090 286 F CA 1.242 59.229 58.000 -0.021 0.000 1.293 286 F CB 0.000 38.977 39.000 -0.039 0.000 1.013 286 F HN 0.047 nan 8.300 nan 0.000 0.486 287 L N -0.046 121.188 121.223 0.018 0.000 2.612 287 L HA 0.266 4.604 4.340 -0.003 0.000 0.230 287 L C 1.003 177.913 176.870 0.066 0.000 1.140 287 L CA 0.274 55.068 54.840 -0.078 0.000 0.896 287 L CB -1.324 40.580 42.059 -0.258 0.000 1.065 287 L HN 0.379 nan 8.230 nan 0.000 0.447 288 G N 0.000 108.833 108.800 0.055 0.000 5.446 288 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 288 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 288 G CA 0.000 45.122 45.100 0.036 0.000 0.502 288 G HN 0.000 nan 8.290 nan 0.000 0.925