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 1jfl_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKTIGILGGM GPLATAELFR RIVIKTPAKR DQEHPKVIIF NNPQIPDRTA DATA SEQUENCE YILGKGEDPR PQLIWTAKRL EECGADFIIM PCNTAHAFVE DIRKAIKIPI DATA SEQUENCE ISMIEETAKK VKELGFKKAG LLATTGTIVS GVYEKEFSKY GVEIMTPTED DATA SEQUENCE EQKDVMRGIY EGVKAGNLKL GRELLLKTAK ILEERGAECI IAGCTEVSVV DATA SEQUENCE LKQDDLKVPL IDPMDVIAEV AVKVALEK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.344 176.300 0.073 0.000 1.140 1 M CA 0.000 55.334 55.300 0.057 0.000 0.988 1 M CB 0.000 32.629 32.600 0.049 0.000 1.302 2 K N 1.793 122.261 120.400 0.114 0.000 2.118 2 K HA 0.628 4.947 4.320 -0.001 0.000 0.254 2 K C -0.771 175.890 176.600 0.103 0.000 0.961 2 K CA -0.774 55.601 56.287 0.146 0.000 0.876 2 K CB 1.890 34.557 32.500 0.278 0.000 1.077 2 K HN 0.547 nan 8.250 nan 0.000 0.440 3 T N 2.713 117.279 114.554 0.021 0.000 2.749 3 T HA 0.285 4.635 4.350 -0.001 0.000 0.295 3 T C 0.395 174.919 174.700 -0.293 0.000 0.936 3 T CA -0.456 61.597 62.100 -0.080 0.000 1.060 3 T CB 0.021 68.846 68.868 -0.072 0.000 0.904 3 T HN 0.308 nan 8.240 nan 0.000 0.500 4 I N 3.069 123.438 120.570 -0.334 0.000 2.471 4 I HA 0.352 4.521 4.170 -0.001 0.000 0.286 4 I C 1.155 177.009 176.117 -0.438 0.000 1.079 4 I CA -0.169 60.754 61.300 -0.629 0.000 1.398 4 I CB 0.633 38.464 38.000 -0.282 0.000 1.403 4 I HN 0.627 nan 8.210 nan 0.000 0.530 5 G N 7.348 115.844 108.800 -0.507 0.000 2.372 5 G HA2 0.698 4.657 3.960 -0.001 0.000 0.323 5 G HA3 0.698 4.657 3.960 -0.001 0.000 0.323 5 G C -0.659 174.132 174.900 -0.181 0.000 1.152 5 G CA -0.476 44.463 45.100 -0.268 0.000 0.906 5 G HN 0.522 nan 8.290 nan 0.000 0.460 6 I N 2.487 122.987 120.570 -0.117 0.000 2.382 6 I HA 0.232 4.401 4.170 -0.001 0.000 0.286 6 I C -0.266 175.843 176.117 -0.014 0.000 1.002 6 I CA -0.572 60.695 61.300 -0.054 0.000 1.135 6 I CB 2.127 40.092 38.000 -0.058 0.000 1.288 6 I HN 0.218 nan 8.210 nan 0.000 0.448 7 L N 7.228 128.449 121.223 -0.004 0.000 2.334 7 L HA 0.509 4.849 4.340 -0.001 0.000 0.286 7 L C 0.490 177.383 176.870 0.038 0.000 1.108 7 L CA 0.089 54.932 54.840 0.005 0.000 0.875 7 L CB 0.020 42.060 42.059 -0.033 0.000 1.246 7 L HN 0.739 nan 8.230 nan 0.000 0.439 8 G N 1.347 110.190 108.800 0.073 0.000 2.971 8 G HA2 0.561 4.520 3.960 -0.001 0.000 0.235 8 G HA3 0.561 4.520 3.960 -0.001 0.000 0.235 8 G C 0.484 175.444 174.900 0.100 0.000 1.351 8 G CA -0.118 45.030 45.100 0.079 0.000 1.039 8 G HN 0.795 nan 8.290 nan 0.000 0.563 9 G N -1.552 107.302 108.800 0.091 0.000 2.163 9 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.213 9 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.213 9 G C 0.324 175.275 174.900 0.085 0.000 0.991 9 G CA 0.462 45.617 45.100 0.092 0.000 0.653 9 G HN 0.634 nan 8.290 nan 0.000 0.518 10 M N 1.594 121.245 119.600 0.086 0.000 2.746 10 M HA 0.495 4.975 4.480 -0.001 0.000 0.209 10 M C 0.757 177.116 176.300 0.099 0.000 1.077 10 M CA 0.116 55.472 55.300 0.092 0.000 0.695 10 M CB 1.184 33.842 32.600 0.096 0.000 1.416 10 M HN 0.262 nan 8.290 nan 0.000 0.459 11 G N 0.564 109.418 108.800 0.091 0.000 2.613 11 G HA2 0.535 4.495 3.960 -0.001 0.000 0.303 11 G HA3 0.535 4.495 3.960 -0.001 0.000 0.303 11 G C -2.382 172.563 174.900 0.074 0.000 1.312 11 G CA -1.378 43.772 45.100 0.083 0.000 1.036 11 G HN 0.157 nan 8.290 nan 0.000 0.513 12 P HA -0.124 nan 4.420 nan 0.000 0.215 12 P C 2.096 179.431 177.300 0.059 0.000 1.157 12 P CA 0.533 63.669 63.100 0.060 0.000 0.874 12 P CB 0.161 31.892 31.700 0.052 0.000 0.790 13 L N -0.581 120.674 121.223 0.053 0.000 2.046 13 L HA -0.094 4.246 4.340 -0.001 0.000 0.208 13 L C 2.239 179.141 176.870 0.054 0.000 1.077 13 L CA 1.981 56.849 54.840 0.047 0.000 0.747 13 L CB -1.494 40.586 42.059 0.034 0.000 0.896 13 L HN -0.124 nan 8.230 nan 0.000 0.432 14 A N -1.902 120.952 122.820 0.057 0.000 1.933 14 A HA -0.179 4.141 4.320 -0.001 0.000 0.218 14 A C 2.245 179.878 177.584 0.082 0.000 1.175 14 A CA 2.120 54.196 52.037 0.065 0.000 0.628 14 A CB -1.044 17.998 19.000 0.070 0.000 0.814 14 A HN 0.491 nan 8.150 nan 0.000 0.444 15 T N 0.284 114.888 114.554 0.083 0.000 2.737 15 T HA -0.004 4.346 4.350 -0.001 0.000 0.265 15 T C 2.235 177.006 174.700 0.118 0.000 1.038 15 T CA 1.519 63.672 62.100 0.089 0.000 1.144 15 T CB -0.421 68.490 68.868 0.071 0.000 0.866 15 T HN 0.585 nan 8.240 nan 0.000 0.434 16 A N 1.331 124.218 122.820 0.113 0.000 1.933 16 A HA -0.103 4.217 4.320 -0.001 0.000 0.218 16 A C 2.209 179.879 177.584 0.144 0.000 1.175 16 A CA 1.858 53.986 52.037 0.151 0.000 0.628 16 A CB -0.514 18.548 19.000 0.104 0.000 0.814 16 A HN 0.437 nan 8.150 nan 0.000 0.444 17 E N -0.250 120.008 120.200 0.097 0.000 2.106 17 E HA -0.134 4.215 4.350 -0.001 0.000 0.192 17 E C 1.771 178.426 176.600 0.091 0.000 0.984 17 E CA 1.099 57.541 56.400 0.071 0.000 0.806 17 E CB -0.389 29.341 29.700 0.050 0.000 0.750 17 E HN 0.415 nan 8.360 nan 0.000 0.458 18 L N 0.002 121.298 121.223 0.121 0.000 2.046 18 L HA -0.056 4.284 4.340 -0.001 0.000 0.208 18 L C 2.197 179.186 176.870 0.198 0.000 1.077 18 L CA 1.857 56.780 54.840 0.138 0.000 0.747 18 L CB -0.865 41.276 42.059 0.136 0.000 0.896 18 L HN 0.344 nan 8.230 nan 0.000 0.432 19 F N 0.142 120.109 119.950 0.029 0.000 2.102 19 F HA -0.282 4.245 4.527 -0.001 0.000 0.298 19 F C 2.770 178.581 175.800 0.018 0.000 1.105 19 F CA 1.558 59.570 58.000 0.020 0.000 1.239 19 F CB -0.122 38.883 39.000 0.008 0.000 0.991 19 F HN 0.072 nan 8.300 nan 0.000 0.474 20 R N 0.649 121.098 120.500 -0.086 0.000 2.091 20 R HA -0.180 4.160 4.340 -0.001 0.000 0.238 20 R C 2.329 178.565 176.300 -0.107 0.000 1.136 20 R CA 1.656 57.631 56.100 -0.209 0.000 0.959 20 R CB -0.230 30.006 30.300 -0.106 0.000 0.856 20 R HN 0.308 nan 8.270 nan 0.000 0.437 21 R N -0.048 120.446 120.500 -0.011 0.000 2.115 21 R HA -0.064 4.275 4.340 -0.001 0.000 0.230 21 R C 2.338 178.661 176.300 0.038 0.000 1.111 21 R CA 1.299 57.410 56.100 0.018 0.000 0.976 21 R CB -0.266 30.060 30.300 0.045 0.000 0.870 21 R HN 0.310 nan 8.270 nan 0.000 0.445 22 I N 0.334 120.947 120.570 0.071 0.000 2.226 22 I HA -0.262 3.907 4.170 -0.001 0.000 0.245 22 I C 2.222 178.390 176.117 0.085 0.000 1.100 22 I CA 1.170 62.538 61.300 0.113 0.000 1.374 22 I CB -0.157 37.965 38.000 0.202 0.000 1.057 22 I HN -0.035 nan 8.210 nan 0.000 0.413 23 V N 0.922 120.828 119.914 -0.013 0.000 2.295 23 V HA -0.270 3.849 4.120 -0.001 0.000 0.246 23 V C 2.357 178.476 176.094 0.041 0.000 1.049 23 V CA 1.442 63.722 62.300 -0.033 0.000 1.024 23 V CB -0.458 31.194 31.823 -0.285 0.000 0.648 23 V HN 0.298 nan 8.190 nan 0.000 0.447 24 I N 0.184 120.750 120.570 -0.007 0.000 2.286 24 I HA -0.193 3.976 4.170 -0.001 0.000 0.248 24 I C 2.014 178.154 176.117 0.038 0.000 1.115 24 I CA 1.699 63.006 61.300 0.012 0.000 1.392 24 I CB -1.008 36.988 38.000 -0.006 0.000 1.065 24 I HN 0.385 nan 8.210 nan 0.000 0.418 25 K N 0.068 120.496 120.400 0.046 0.000 2.437 25 K HA 0.096 4.415 4.320 -0.001 0.000 0.198 25 K C 0.127 176.756 176.600 0.048 0.000 1.024 25 K CA 0.047 56.361 56.287 0.045 0.000 1.148 25 K CB 0.109 32.638 32.500 0.047 0.000 0.860 25 K HN 0.139 nan 8.250 nan 0.000 0.515 26 T N 4.052 118.647 114.554 0.067 0.000 2.744 26 T HA 0.197 4.547 4.350 -0.001 0.000 0.291 26 T C -2.377 172.283 174.700 -0.066 0.000 0.957 26 T CA -1.467 60.645 62.100 0.020 0.000 1.002 26 T CB 1.309 70.224 68.868 0.079 0.000 0.919 26 T HN 0.071 nan 8.240 nan 0.000 0.468 27 P HA 0.575 nan 4.420 nan 0.000 0.282 27 P C -1.351 175.851 177.300 -0.164 0.000 1.274 27 P CA -0.447 62.602 63.100 -0.085 0.000 0.770 27 P CB 0.769 32.440 31.700 -0.048 0.000 0.867 28 A N 3.748 126.467 122.820 -0.168 0.000 2.589 28 A HA 0.445 4.765 4.320 -0.001 0.000 0.296 28 A C 0.475 178.015 177.584 -0.072 0.000 1.062 28 A CA -0.613 51.309 52.037 -0.191 0.000 0.686 28 A CB 1.422 20.131 19.000 -0.485 0.000 1.282 28 A HN 0.280 nan 8.150 nan 0.000 0.404 29 K N 0.298 120.673 120.400 -0.041 0.000 2.379 29 K HA 0.110 4.430 4.320 -0.001 0.000 0.194 29 K C 0.452 177.062 176.600 0.017 0.000 1.031 29 K CA 0.892 57.175 56.287 -0.007 0.000 1.037 29 K CB 0.233 32.728 32.500 -0.007 0.000 0.824 29 K HN 0.795 nan 8.250 nan 0.000 0.516 30 R N -1.144 119.373 120.500 0.028 0.000 2.692 30 R HA 0.282 4.622 4.340 -0.001 0.000 0.269 30 R C -0.523 175.859 176.300 0.137 0.000 1.030 30 R CA -0.721 55.418 56.100 0.065 0.000 0.882 30 R CB 0.328 30.653 30.300 0.041 0.000 1.250 30 R HN -0.369 nan 8.270 nan 0.000 0.465 31 D N 1.017 121.509 120.400 0.153 0.000 2.133 31 D HA -0.186 4.454 4.640 -0.001 0.000 0.192 31 D C 1.237 177.658 176.300 0.201 0.000 1.001 31 D CA 1.920 56.043 54.000 0.205 0.000 0.844 31 D CB -0.041 40.804 40.800 0.075 0.000 0.944 31 D HN 0.527 nan 8.370 nan 0.000 0.447 32 Q N 0.354 120.218 119.800 0.108 0.000 2.515 32 Q HA -0.094 4.246 4.340 -0.001 0.000 0.215 32 Q C 1.392 177.434 176.000 0.069 0.000 0.983 32 Q CA 0.731 56.581 55.803 0.078 0.000 0.905 32 Q CB -0.176 28.590 28.738 0.047 0.000 0.961 32 Q HN 0.511 nan 8.270 nan 0.000 0.503 33 E N -0.945 119.290 120.200 0.057 0.000 2.472 33 E HA 0.015 4.364 4.350 -0.001 0.000 0.196 33 E C -0.115 176.460 176.600 -0.042 0.000 1.033 33 E CA -0.113 56.279 56.400 -0.012 0.000 0.886 33 E CB 0.274 29.934 29.700 -0.067 0.000 0.944 33 E HN 0.454 nan 8.360 nan 0.000 0.492 34 H N 2.096 121.184 119.070 0.030 0.000 2.629 34 H HA 0.125 4.680 4.556 -0.001 0.000 0.357 34 H C -1.867 173.492 175.328 0.051 0.000 1.121 34 H CA -1.409 54.663 56.048 0.041 0.000 1.406 34 H CB 0.581 30.368 29.762 0.041 0.000 1.456 34 H HN 0.078 nan 8.280 nan 0.000 0.579 35 P HA 0.111 nan 4.420 nan 0.000 0.274 35 P C -0.540 176.833 177.300 0.122 0.000 1.231 35 P CA -0.509 62.667 63.100 0.128 0.000 0.790 35 P CB 1.476 33.252 31.700 0.127 0.000 0.951 36 K N 0.624 121.068 120.400 0.072 0.000 2.326 36 K HA 0.393 4.712 4.320 -0.001 0.000 0.275 36 K C -0.420 176.182 176.600 0.003 0.000 1.018 36 K CA -0.449 55.861 56.287 0.038 0.000 0.962 36 K CB 0.547 33.053 32.500 0.009 0.000 0.953 36 K HN 0.215 nan 8.250 nan 0.000 0.475 37 V N 4.544 124.441 119.914 -0.028 0.000 2.623 37 V HA 0.380 4.499 4.120 -0.001 0.000 0.304 37 V C -0.525 175.453 176.094 -0.193 0.000 1.054 37 V CA -0.786 61.444 62.300 -0.116 0.000 0.882 37 V CB 1.636 33.390 31.823 -0.114 0.000 1.002 37 V HN 0.618 nan 8.190 nan 0.000 0.424 38 I N 5.675 126.128 120.570 -0.195 0.000 2.362 38 I HA 0.523 4.693 4.170 -0.001 0.000 0.289 38 I C -0.732 175.272 176.117 -0.189 0.000 0.994 38 I CA -0.368 60.826 61.300 -0.177 0.000 1.158 38 I CB 1.694 39.621 38.000 -0.121 0.000 1.315 38 I HN 0.428 nan 8.210 nan 0.000 0.451 39 I N 6.202 126.642 120.570 -0.217 0.000 2.389 39 I HA 0.272 4.441 4.170 -0.001 0.000 0.288 39 I C -0.946 175.117 176.117 -0.090 0.000 0.999 39 I CA -0.536 60.661 61.300 -0.172 0.000 1.129 39 I CB 1.720 39.555 38.000 -0.275 0.000 1.288 39 I HN 0.413 nan 8.210 nan 0.000 0.444 40 F N 7.197 127.075 119.950 -0.118 0.000 2.293 40 F HA 0.296 4.823 4.527 -0.001 0.000 0.370 40 F C 0.389 176.161 175.800 -0.047 0.000 1.090 40 F CA -0.725 57.223 58.000 -0.086 0.000 1.133 40 F CB 0.466 39.400 39.000 -0.110 0.000 1.360 40 F HN 0.425 nan 8.300 nan 0.000 0.489 41 N N 4.654 123.422 118.700 0.114 0.000 2.439 41 N HA 0.026 4.765 4.740 -0.001 0.000 0.243 41 N C -1.034 174.607 175.510 0.217 0.000 1.088 41 N CA 0.093 53.219 53.050 0.127 0.000 0.940 41 N CB 0.244 38.745 38.487 0.025 0.000 1.180 41 N HN 0.526 nan 8.380 nan 0.000 0.505 42 N N 5.156 124.028 118.700 0.286 0.000 2.776 42 N HA 0.356 5.095 4.740 -0.001 0.000 0.245 42 N C -2.173 173.433 175.510 0.160 0.000 1.121 42 N CA -2.178 51.044 53.050 0.287 0.000 0.852 42 N CB 1.452 40.160 38.487 0.368 0.000 1.142 42 N HN 0.353 nan 8.380 nan 0.000 0.514 43 P HA -0.038 nan 4.420 nan 0.000 0.225 43 P C 0.574 177.912 177.300 0.063 0.000 1.148 43 P CA 0.875 64.024 63.100 0.081 0.000 0.779 43 P CB 0.459 32.198 31.700 0.066 0.000 0.780 44 Q N -0.777 119.062 119.800 0.065 0.000 2.472 44 Q HA 0.074 4.414 4.340 -0.001 0.000 0.208 44 Q C 0.611 176.617 176.000 0.010 0.000 0.958 44 Q CA 0.196 56.017 55.803 0.029 0.000 0.932 44 Q CB -0.794 27.952 28.738 0.013 0.000 1.007 44 Q HN 0.326 nan 8.270 nan 0.000 0.508 45 I N 2.498 123.085 120.570 0.028 0.000 2.683 45 I HA -0.004 4.165 4.170 -0.001 0.000 0.286 45 I C -1.914 174.195 176.117 -0.014 0.000 1.175 45 I CA -1.711 59.588 61.300 -0.001 0.000 1.429 45 I CB 0.324 38.333 38.000 0.014 0.000 1.371 45 I HN -0.052 nan 8.210 nan 0.000 0.569 46 P HA -0.107 nan 4.420 nan 0.000 0.264 46 P C -0.281 177.011 177.300 -0.012 0.000 1.183 46 P CA -0.006 63.067 63.100 -0.045 0.000 0.763 46 P CB 0.293 31.935 31.700 -0.098 0.000 0.807 47 D N 2.762 123.177 120.400 0.024 0.000 2.586 47 D HA -0.117 4.522 4.640 -0.001 0.000 0.234 47 D C 0.942 177.304 176.300 0.102 0.000 1.132 47 D CA 0.312 54.350 54.000 0.064 0.000 0.860 47 D CB 0.700 41.538 40.800 0.063 0.000 1.159 47 D HN 0.128 nan 8.370 nan 0.000 0.490 48 R N 1.919 122.504 120.500 0.143 0.000 2.057 48 R HA -0.051 4.289 4.340 -0.001 0.000 0.229 48 R C 2.377 178.839 176.300 0.269 0.000 1.136 48 R CA 1.360 57.609 56.100 0.247 0.000 0.952 48 R CB -1.050 29.423 30.300 0.289 0.000 0.848 48 R HN 0.470 nan 8.270 nan 0.000 0.430 49 T N 1.054 115.720 114.554 0.186 0.000 2.665 49 T HA -0.231 4.119 4.350 -0.001 0.000 0.268 49 T C 1.889 176.666 174.700 0.129 0.000 1.035 49 T CA 1.797 63.982 62.100 0.142 0.000 1.151 49 T CB -0.580 68.348 68.868 0.099 0.000 0.862 49 T HN 0.398 nan 8.240 nan 0.000 0.438 50 A N 0.588 123.481 122.820 0.121 0.000 1.903 50 A HA -0.195 4.124 4.320 -0.001 0.000 0.219 50 A C 2.125 179.796 177.584 0.145 0.000 1.191 50 A CA 2.111 54.210 52.037 0.104 0.000 0.638 50 A CB -1.137 17.917 19.000 0.090 0.000 0.823 50 A HN 0.627 nan 8.150 nan 0.000 0.451 51 Y N 0.402 120.741 120.300 0.066 0.000 2.242 51 Y HA -0.156 4.394 4.550 -0.001 0.000 0.291 51 Y C 2.056 178.022 175.900 0.111 0.000 1.137 51 Y CA 1.168 59.314 58.100 0.076 0.000 1.181 51 Y CB -0.119 38.385 38.460 0.072 0.000 0.989 51 Y HN 0.239 nan 8.280 nan 0.000 0.527 52 I N 0.474 121.124 120.570 0.134 0.000 2.099 52 I HA -0.318 3.851 4.170 -0.001 0.000 0.239 52 I C 2.205 178.290 176.117 -0.052 0.000 1.066 52 I CA 1.546 62.860 61.300 0.024 0.000 1.324 52 I CB -1.519 36.538 38.000 0.095 0.000 1.037 52 I HN 0.284 nan 8.210 nan 0.000 0.401 53 L N 0.635 121.854 121.223 -0.006 0.000 2.633 53 L HA 0.003 4.343 4.340 -0.001 0.000 0.235 53 L C 1.553 178.398 176.870 -0.040 0.000 1.163 53 L CA 0.689 55.518 54.840 -0.018 0.000 0.859 53 L CB -0.975 41.086 42.059 0.003 0.000 0.973 53 L HN 0.584 nan 8.230 nan 0.000 0.451 54 G N 0.903 109.656 108.800 -0.079 0.000 2.148 54 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.254 54 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.254 54 G C 0.717 175.604 174.900 -0.023 0.000 0.981 54 G CA 0.611 45.659 45.100 -0.088 0.000 0.670 54 G HN 0.483 nan 8.290 nan 0.000 0.528 55 K N 0.222 120.628 120.400 0.010 0.000 2.699 55 K HA 0.566 4.885 4.320 -0.001 0.000 0.210 55 K C 0.446 177.078 176.600 0.053 0.000 1.076 55 K CA 0.322 56.624 56.287 0.025 0.000 1.109 55 K CB 0.617 33.126 32.500 0.015 0.000 0.862 55 K HN 1.202 nan 8.250 nan 0.000 0.470 56 G N 0.659 109.517 108.800 0.097 0.000 2.660 56 G HA2 0.312 4.272 3.960 -0.001 0.000 0.290 56 G HA3 0.312 4.272 3.960 -0.001 0.000 0.290 56 G C -1.490 173.531 174.900 0.203 0.000 1.432 56 G CA -0.821 44.353 45.100 0.124 0.000 0.807 56 G HN 0.276 nan 8.290 nan 0.000 0.485 57 E N -0.010 120.255 120.200 0.108 0.000 2.371 57 E HA 0.305 4.655 4.350 -0.001 0.000 0.257 57 E C -0.845 175.675 176.600 -0.133 0.000 1.134 57 E CA -0.613 55.817 56.400 0.049 0.000 0.919 57 E CB 1.107 30.791 29.700 -0.028 0.000 1.025 57 E HN 0.210 nan 8.360 nan 0.000 0.438 58 D N 1.769 121.951 120.400 -0.364 0.000 2.434 58 D HA 0.010 4.649 4.640 -0.001 0.000 0.252 58 D C -1.377 174.524 176.300 -0.664 0.000 1.185 58 D CA -1.987 51.442 54.000 -0.951 0.000 0.886 58 D CB 1.119 41.575 40.800 -0.572 0.000 1.148 58 D HN 0.282 nan 8.370 nan 0.000 0.483 59 P HA 0.087 nan 4.420 nan 0.000 0.257 59 P C 1.091 178.107 177.300 -0.473 0.000 1.241 59 P CA 0.060 62.859 63.100 -0.502 0.000 0.816 59 P CB 0.646 32.088 31.700 -0.429 0.000 1.150 60 R N 0.698 120.840 120.500 -0.596 0.000 2.083 60 R HA -0.085 4.254 4.340 -0.001 0.000 0.237 60 R C -0.394 175.785 176.300 -0.203 0.000 1.137 60 R CA 1.973 57.838 56.100 -0.391 0.000 0.951 60 R CB -2.035 28.059 30.300 -0.345 0.000 0.851 60 R HN 0.264 nan 8.270 nan 0.000 0.434 61 P HA -0.177 nan 4.420 nan 0.000 0.215 61 P C 1.033 178.310 177.300 -0.040 0.000 1.157 61 P CA 1.292 64.335 63.100 -0.095 0.000 0.874 61 P CB 0.051 31.686 31.700 -0.109 0.000 0.790 62 Q N -1.238 118.520 119.800 -0.070 0.000 2.311 62 Q HA 0.047 4.386 4.340 -0.001 0.000 0.203 62 Q C 2.235 178.260 176.000 0.042 0.000 0.954 62 Q CA 0.808 56.616 55.803 0.008 0.000 0.885 62 Q CB -0.771 27.933 28.738 -0.055 0.000 0.963 62 Q HN 0.350 nan 8.270 nan 0.000 0.471 63 L N -0.132 121.064 121.223 -0.045 0.000 2.056 63 L HA -0.126 4.213 4.340 -0.001 0.000 0.207 63 L C 2.236 179.080 176.870 -0.043 0.000 1.078 63 L CA 0.887 55.698 54.840 -0.049 0.000 0.749 63 L CB -0.290 41.718 42.059 -0.085 0.000 0.901 63 L HN 0.160 nan 8.230 nan 0.000 0.433 64 I N -1.621 118.930 120.570 -0.032 0.000 2.252 64 I HA -0.315 3.854 4.170 -0.001 0.000 0.245 64 I C 2.347 178.442 176.117 -0.036 0.000 1.102 64 I CA 1.401 62.681 61.300 -0.033 0.000 1.385 64 I CB -0.332 37.657 38.000 -0.018 0.000 1.064 64 I HN 0.430 nan 8.210 nan 0.000 0.414 65 W N 1.876 123.089 121.300 -0.146 0.000 2.338 65 W HA -0.233 4.427 4.660 -0.001 0.000 0.304 65 W C 2.520 178.886 176.519 -0.254 0.000 1.212 65 W CA 2.185 59.431 57.345 -0.166 0.000 1.264 65 W CB -0.491 28.879 29.460 -0.151 0.000 1.142 65 W HN -0.040 nan 8.180 nan 0.000 0.512 66 T N 0.567 114.969 114.554 -0.254 0.000 2.746 66 T HA -0.171 4.179 4.350 -0.001 0.000 0.267 66 T C 1.966 176.309 174.700 -0.596 0.000 1.039 66 T CA 1.931 63.643 62.100 -0.645 0.000 1.142 66 T CB -0.933 67.750 68.868 -0.309 0.000 0.866 66 T HN 0.255 nan 8.240 nan 0.000 0.444 67 A N 1.783 124.405 122.820 -0.330 0.000 1.902 67 A HA -0.113 4.206 4.320 -0.001 0.000 0.217 67 A C 2.271 179.693 177.584 -0.270 0.000 1.181 67 A CA 1.487 53.381 52.037 -0.238 0.000 0.623 67 A CB -0.405 18.513 19.000 -0.137 0.000 0.818 67 A HN 0.443 nan 8.150 nan 0.000 0.443 68 K N -0.916 119.292 120.400 -0.320 0.000 2.057 68 K HA -0.083 4.236 4.320 -0.001 0.000 0.206 68 K C 2.243 178.623 176.600 -0.367 0.000 1.050 68 K CA 1.058 57.169 56.287 -0.294 0.000 0.935 68 K CB -0.145 32.193 32.500 -0.270 0.000 0.715 68 K HN 0.194 nan 8.250 nan 0.000 0.439 69 R N 0.806 120.935 120.500 -0.618 0.000 2.092 69 R HA -0.083 4.257 4.340 -0.001 0.000 0.231 69 R C 2.247 178.377 176.300 -0.283 0.000 1.119 69 R CA 0.793 56.555 56.100 -0.563 0.000 0.970 69 R CB -0.738 28.940 30.300 -1.037 0.000 0.864 69 R HN 0.167 nan 8.270 nan 0.000 0.440 70 L N 1.534 122.580 121.223 -0.295 0.000 2.056 70 L HA -0.091 4.249 4.340 -0.001 0.000 0.207 70 L C 2.219 179.025 176.870 -0.107 0.000 1.078 70 L CA 1.803 56.573 54.840 -0.118 0.000 0.749 70 L CB -0.580 41.402 42.059 -0.129 0.000 0.901 70 L HN 0.194 nan 8.230 nan 0.000 0.433 71 E N -0.552 119.568 120.200 -0.132 0.000 2.051 71 E HA -0.249 4.101 4.350 -0.001 0.000 0.192 71 E C 1.958 178.510 176.600 -0.080 0.000 0.991 71 E CA 1.441 57.785 56.400 -0.094 0.000 0.799 71 E CB -0.056 29.589 29.700 -0.092 0.000 0.748 71 E HN 0.629 nan 8.360 nan 0.000 0.449 72 E N -0.091 120.049 120.200 -0.099 0.000 2.110 72 E HA -0.203 4.147 4.350 -0.001 0.000 0.193 72 E C 2.196 178.765 176.600 -0.052 0.000 0.988 72 E CA 1.035 57.390 56.400 -0.074 0.000 0.804 72 E CB -0.240 29.404 29.700 -0.092 0.000 0.745 72 E HN 0.319 nan 8.360 nan 0.000 0.458 73 C N -0.511 118.760 119.300 -0.047 0.000 2.432 73 C HA 0.057 4.516 4.460 -0.001 0.000 0.282 73 C C 1.840 176.807 174.990 -0.038 0.000 1.388 73 C CA 1.209 60.209 59.018 -0.029 0.000 1.777 73 C CB -1.085 26.652 27.740 -0.005 0.000 1.882 73 C HN 0.674 nan 8.230 nan 0.000 0.520 74 G N -1.208 107.564 108.800 -0.047 0.000 2.370 74 G HA2 0.188 4.147 3.960 -0.001 0.000 0.174 74 G HA3 0.188 4.147 3.960 -0.001 0.000 0.174 74 G C 0.111 174.976 174.900 -0.060 0.000 1.002 74 G CA 0.157 45.230 45.100 -0.045 0.000 0.730 74 G HN 0.976 nan 8.290 nan 0.000 0.497 75 A N 0.457 123.229 122.820 -0.081 0.000 2.477 75 A HA 0.535 4.854 4.320 -0.001 0.000 0.246 75 A C 1.015 178.551 177.584 -0.080 0.000 1.078 75 A CA 0.802 52.765 52.037 -0.123 0.000 0.770 75 A CB 0.335 19.243 19.000 -0.153 0.000 1.011 75 A HN 0.135 nan 8.150 nan 0.000 0.494 76 D N 0.247 120.598 120.400 -0.082 0.000 2.327 76 D HA 0.203 4.843 4.640 -0.001 0.000 0.205 76 D C -0.121 176.295 176.300 0.193 0.000 0.989 76 D CA 1.321 55.359 54.000 0.062 0.000 0.873 76 D CB 0.097 40.983 40.800 0.142 0.000 0.955 76 D HN 0.586 nan 8.370 nan 0.000 0.515 77 F N -1.066 118.884 119.950 -0.001 0.000 2.741 77 F HA 0.527 5.054 4.527 -0.001 0.000 0.311 77 F C -1.760 174.041 175.800 0.001 0.000 1.149 77 F CA -1.358 56.643 58.000 0.002 0.000 0.930 77 F CB 0.967 39.973 39.000 0.011 0.000 1.312 77 F HN -0.394 nan 8.300 nan 0.000 0.450 78 I N 3.219 123.893 120.570 0.174 0.000 2.608 78 I HA 0.636 4.806 4.170 -0.001 0.000 0.295 78 I C -0.706 175.503 176.117 0.154 0.000 1.049 78 I CA -1.152 60.176 61.300 0.048 0.000 1.063 78 I CB 2.233 40.237 38.000 0.006 0.000 1.248 78 I HN 0.776 nan 8.210 nan 0.000 0.424 79 I N 2.177 122.807 120.570 0.099 0.000 2.785 79 I HA 0.664 4.834 4.170 -0.001 0.000 0.302 79 I C -1.300 174.870 176.117 0.089 0.000 1.069 79 I CA -0.885 60.503 61.300 0.146 0.000 1.045 79 I CB 2.439 40.556 38.000 0.194 0.000 1.236 79 I HN 0.473 nan 8.210 nan 0.000 0.429 80 M N 4.884 124.553 119.600 0.116 0.000 2.259 80 M HA 0.407 4.887 4.480 -0.001 0.000 0.304 80 M C -2.580 173.835 176.300 0.191 0.000 1.019 80 M CA -1.328 54.022 55.300 0.084 0.000 0.922 80 M CB 2.656 35.215 32.600 -0.069 0.000 1.600 80 M HN 0.383 nan 8.290 nan 0.000 0.433 81 P HA 0.209 nan 4.420 nan 0.000 0.212 81 P C -0.896 176.498 177.300 0.157 0.000 1.816 81 P CA -0.043 63.148 63.100 0.152 0.000 0.944 81 P CB -0.154 31.616 31.700 0.117 0.000 1.896 82 C N 1.914 121.342 119.300 0.213 0.000 2.716 82 C HA 0.313 4.772 4.460 -0.001 0.000 0.366 82 C C 1.475 176.641 174.990 0.294 0.000 1.073 82 C CA -0.541 58.599 59.018 0.203 0.000 1.260 82 C CB 0.556 28.392 27.740 0.159 0.000 1.755 82 C HN 0.204 nan 8.230 nan 0.000 0.475 83 N N 1.999 120.830 118.700 0.219 0.000 2.039 83 N HA -0.135 4.605 4.740 -0.001 0.000 0.193 83 N C 1.888 177.509 175.510 0.183 0.000 1.044 83 N CA 2.427 55.585 53.050 0.179 0.000 0.847 83 N CB -0.488 38.121 38.487 0.202 0.000 1.030 83 N HN 0.958 nan 8.380 nan 0.000 0.422 84 T N -0.684 113.969 114.554 0.164 0.000 2.849 84 T HA 0.004 4.354 4.350 -0.001 0.000 0.270 84 T C 1.989 176.776 174.700 0.143 0.000 1.066 84 T CA 1.258 63.436 62.100 0.129 0.000 1.130 84 T CB -0.375 68.591 68.868 0.164 0.000 0.864 84 T HN 0.214 nan 8.240 nan 0.000 0.481 85 A N 1.289 124.236 122.820 0.213 0.000 2.019 85 A HA -0.085 4.235 4.320 -0.001 0.000 0.219 85 A C 1.979 179.623 177.584 0.100 0.000 1.164 85 A CA 1.516 53.697 52.037 0.240 0.000 0.644 85 A CB -1.027 18.047 19.000 0.123 0.000 0.805 85 A HN 0.714 nan 8.150 nan 0.000 0.449 86 H N -0.586 118.492 119.070 0.014 0.000 2.545 86 H HA 0.200 4.756 4.556 -0.001 0.000 0.282 86 H C 2.170 177.407 175.328 -0.151 0.000 1.020 86 H CA 0.784 56.806 56.048 -0.043 0.000 1.243 86 H CB -0.053 29.665 29.762 -0.074 0.000 1.377 86 H HN 0.530 nan 8.280 nan 0.000 0.581 87 A N 0.108 122.772 122.820 -0.259 0.000 2.067 87 A HA -0.095 4.224 4.320 -0.001 0.000 0.219 87 A C 0.881 178.084 177.584 -0.635 0.000 1.158 87 A CA 0.966 52.679 52.037 -0.540 0.000 0.661 87 A CB -0.482 18.003 19.000 -0.857 0.000 0.801 87 A HN 0.380 nan 8.150 nan 0.000 0.452 88 F N -2.081 117.899 119.950 0.051 0.000 2.708 88 F HA 0.255 4.781 4.527 -0.001 0.000 0.300 88 F C 1.519 177.320 175.800 0.001 0.000 1.118 88 F CA -0.210 57.808 58.000 0.030 0.000 1.307 88 F CB -0.002 39.008 39.000 0.017 0.000 0.986 88 F HN 0.009 nan 8.300 nan 0.000 0.522 89 V N 0.520 120.481 119.914 0.078 0.000 2.469 89 V HA -0.211 3.909 4.120 -0.001 0.000 0.251 89 V C 2.219 178.349 176.094 0.060 0.000 1.064 89 V CA 2.169 64.497 62.300 0.046 0.000 1.066 89 V CB 0.002 31.855 31.823 0.050 0.000 0.667 89 V HN 0.261 nan 8.190 nan 0.000 0.461 90 E N -0.259 119.981 120.200 0.067 0.000 2.107 90 E HA -0.152 4.198 4.350 -0.001 0.000 0.191 90 E C 1.984 178.622 176.600 0.063 0.000 0.982 90 E CA 1.316 57.751 56.400 0.059 0.000 0.809 90 E CB -0.407 29.325 29.700 0.053 0.000 0.756 90 E HN 0.702 nan 8.360 nan 0.000 0.459 91 D N 0.684 121.139 120.400 0.092 0.000 2.117 91 D HA -0.101 4.539 4.640 -0.001 0.000 0.197 91 D C 2.173 178.502 176.300 0.050 0.000 0.987 91 D CA 0.733 54.782 54.000 0.081 0.000 0.829 91 D CB -0.049 40.823 40.800 0.120 0.000 0.961 91 D HN 0.221 nan 8.370 nan 0.000 0.460 92 I N 0.857 121.458 120.570 0.052 0.000 2.202 92 I HA -0.212 3.958 4.170 -0.001 0.000 0.242 92 I C 2.628 178.752 176.117 0.012 0.000 1.091 92 I CA 0.866 62.177 61.300 0.019 0.000 1.368 92 I CB -0.172 37.834 38.000 0.010 0.000 1.058 92 I HN -0.134 nan 8.210 nan 0.000 0.410 93 R N 1.088 121.602 120.500 0.023 0.000 2.091 93 R HA -0.182 4.157 4.340 -0.001 0.000 0.238 93 R C 2.261 178.572 176.300 0.018 0.000 1.136 93 R CA 1.468 57.581 56.100 0.022 0.000 0.959 93 R CB -0.243 30.076 30.300 0.031 0.000 0.856 93 R HN 0.352 nan 8.270 nan 0.000 0.437 94 K N -0.170 120.243 120.400 0.021 0.000 2.211 94 K HA -0.049 4.270 4.320 -0.001 0.000 0.203 94 K C 1.886 178.491 176.600 0.009 0.000 1.050 94 K CA 1.194 57.491 56.287 0.017 0.000 0.945 94 K CB 0.056 32.570 32.500 0.022 0.000 0.732 94 K HN 0.162 nan 8.250 nan 0.000 0.451 95 A N 1.393 124.216 122.820 0.005 0.000 2.132 95 A HA 0.115 4.434 4.320 -0.001 0.000 0.213 95 A C 1.176 178.751 177.584 -0.014 0.000 1.154 95 A CA 0.153 52.188 52.037 -0.004 0.000 0.753 95 A CB -0.306 18.689 19.000 -0.008 0.000 0.826 95 A HN 0.361 nan 8.150 nan 0.000 0.469 96 I N -5.839 114.723 120.570 -0.014 0.000 3.170 96 I HA 0.510 4.679 4.170 -0.001 0.000 0.312 96 I C 0.395 176.507 176.117 -0.009 0.000 1.085 96 I CA -0.969 60.318 61.300 -0.022 0.000 0.999 96 I CB 1.765 39.744 38.000 -0.034 0.000 1.233 96 I HN -0.161 nan 8.210 nan 0.000 0.467 97 K N 1.560 121.954 120.400 -0.010 0.000 2.276 97 K HA 0.308 4.627 4.320 -0.001 0.000 0.198 97 K C 0.646 177.254 176.600 0.012 0.000 1.052 97 K CA 0.418 56.705 56.287 0.000 0.000 0.984 97 K CB 0.116 32.614 32.500 -0.003 0.000 0.836 97 K HN 0.632 nan 8.250 nan 0.000 0.490 98 I N 0.658 121.236 120.570 0.014 0.000 2.764 98 I HA 0.268 4.437 4.170 -0.001 0.000 0.294 98 I C -2.575 173.576 176.117 0.056 0.000 1.045 98 I CA -2.635 58.690 61.300 0.040 0.000 1.340 98 I CB 0.232 38.258 38.000 0.043 0.000 1.436 98 I HN -0.257 nan 8.210 nan 0.000 0.567 99 P HA 0.282 nan 4.420 nan 0.000 0.272 99 P C -0.894 176.481 177.300 0.124 0.000 1.230 99 P CA -0.134 63.019 63.100 0.087 0.000 0.788 99 P CB 0.563 32.305 31.700 0.071 0.000 0.949 100 I N 2.815 123.443 120.570 0.096 0.000 2.418 100 I HA 0.343 4.512 4.170 -0.001 0.000 0.287 100 I C 0.097 176.282 176.117 0.114 0.000 1.008 100 I CA -0.614 60.752 61.300 0.109 0.000 1.104 100 I CB 1.113 39.150 38.000 0.061 0.000 1.264 100 I HN 0.254 nan 8.210 nan 0.000 0.438 101 I N 4.182 124.846 120.570 0.156 0.000 2.315 101 I HA 0.155 4.324 4.170 -0.001 0.000 0.291 101 I C 0.795 177.011 176.117 0.165 0.000 1.006 101 I CA -0.322 61.048 61.300 0.117 0.000 1.265 101 I CB 1.564 39.614 38.000 0.083 0.000 1.387 101 I HN 0.540 nan 8.210 nan 0.000 0.475 102 S N 6.729 122.519 115.700 0.150 0.000 2.474 102 S HA 0.139 4.608 4.470 -0.001 0.000 0.276 102 S C 1.072 175.705 174.600 0.056 0.000 1.227 102 S CA -0.598 57.728 58.200 0.211 0.000 1.050 102 S CB 0.662 63.965 63.200 0.171 0.000 0.939 102 S HN 0.755 nan 8.310 nan 0.000 0.490 103 M N 6.236 125.831 119.600 -0.008 0.000 2.213 103 M HA -0.075 4.405 4.480 -0.001 0.000 0.263 103 M C 0.823 176.987 176.300 -0.227 0.000 1.062 103 M CA 1.669 56.900 55.300 -0.115 0.000 1.105 103 M CB -0.123 32.414 32.600 -0.105 0.000 1.385 103 M HN 0.709 nan 8.290 nan 0.000 0.417 104 I N 0.449 120.741 120.570 -0.463 0.000 2.202 104 I HA -0.215 3.954 4.170 -0.001 0.000 0.242 104 I C 2.297 178.324 176.117 -0.150 0.000 1.091 104 I CA 1.611 62.667 61.300 -0.407 0.000 1.368 104 I CB -1.747 35.922 38.000 -0.552 0.000 1.058 104 I HN 0.474 nan 8.210 nan 0.000 0.410 105 E N 0.833 120.972 120.200 -0.101 0.000 2.072 105 E HA -0.198 4.151 4.350 -0.001 0.000 0.191 105 E C 1.999 178.505 176.600 -0.157 0.000 0.985 105 E CA 0.923 57.284 56.400 -0.066 0.000 0.801 105 E CB 0.221 29.938 29.700 0.029 0.000 0.750 105 E HN 0.296 nan 8.360 nan 0.000 0.452 106 E N -0.095 120.047 120.200 -0.097 0.000 2.153 106 E HA -0.127 4.222 4.350 -0.001 0.000 0.194 106 E C 2.092 178.620 176.600 -0.120 0.000 0.988 106 E CA 1.218 57.558 56.400 -0.100 0.000 0.811 106 E CB -0.305 29.372 29.700 -0.037 0.000 0.746 106 E HN 0.266 nan 8.360 nan 0.000 0.466 107 T N 1.069 115.583 114.554 -0.065 0.000 2.812 107 T HA -0.044 4.305 4.350 -0.001 0.000 0.264 107 T C 1.951 176.555 174.700 -0.160 0.000 1.042 107 T CA 1.306 63.410 62.100 0.008 0.000 1.140 107 T CB -0.151 68.845 68.868 0.213 0.000 0.870 107 T HN 0.267 nan 8.240 nan 0.000 0.445 108 A N 1.909 124.552 122.820 -0.294 0.000 1.908 108 A HA -0.151 4.168 4.320 -0.001 0.000 0.218 108 A C 2.235 179.295 177.584 -0.873 0.000 1.181 108 A CA 1.620 53.184 52.037 -0.789 0.000 0.627 108 A CB -0.429 18.225 19.000 -0.577 0.000 0.818 108 A HN 0.468 nan 8.150 nan 0.000 0.445 109 K N -0.575 119.331 120.400 -0.825 0.000 2.057 109 K HA -0.168 4.151 4.320 -0.001 0.000 0.207 109 K C 2.190 178.605 176.600 -0.309 0.000 1.049 109 K CA 1.605 57.508 56.287 -0.640 0.000 0.931 109 K CB -0.131 32.150 32.500 -0.364 0.000 0.714 109 K HN 0.307 nan 8.250 nan 0.000 0.440 110 K N 1.274 121.539 120.400 -0.224 0.000 2.026 110 K HA -0.102 4.218 4.320 -0.001 0.000 0.208 110 K C 1.836 178.385 176.600 -0.085 0.000 1.048 110 K CA 1.144 57.365 56.287 -0.110 0.000 0.929 110 K CB -0.373 32.100 32.500 -0.046 0.000 0.713 110 K HN -0.089 nan 8.250 nan 0.000 0.439 111 V N 1.261 121.105 119.914 -0.116 0.000 2.332 111 V HA -0.245 3.874 4.120 -0.001 0.000 0.248 111 V C 2.449 178.514 176.094 -0.048 0.000 1.055 111 V CA 2.154 64.466 62.300 0.020 0.000 1.038 111 V CB -0.477 31.253 31.823 -0.155 0.000 0.651 111 V HN 0.436 nan 8.190 nan 0.000 0.450 112 K N 0.121 120.428 120.400 -0.155 0.000 2.057 112 K HA -0.188 4.131 4.320 -0.001 0.000 0.206 112 K C 2.083 178.620 176.600 -0.105 0.000 1.050 112 K CA 1.613 57.846 56.287 -0.090 0.000 0.935 112 K CB -0.122 32.370 32.500 -0.012 0.000 0.715 112 K HN 0.571 nan 8.250 nan 0.000 0.439 113 E N 0.617 120.751 120.200 -0.110 0.000 2.160 113 E HA -0.176 4.173 4.350 -0.001 0.000 0.195 113 E C 1.643 178.144 176.600 -0.166 0.000 0.991 113 E CA 0.994 57.331 56.400 -0.105 0.000 0.810 113 E CB -0.045 29.605 29.700 -0.083 0.000 0.742 113 E HN 0.354 nan 8.360 nan 0.000 0.466 114 L N -0.103 120.969 121.223 -0.251 0.000 2.612 114 L HA 0.136 4.476 4.340 -0.001 0.000 0.230 114 L C 1.277 177.713 176.870 -0.724 0.000 1.140 114 L CA 0.252 54.813 54.840 -0.465 0.000 0.896 114 L CB -0.157 41.590 42.059 -0.521 0.000 1.065 114 L HN 0.279 nan 8.230 nan 0.000 0.447 115 G N -0.215 108.319 108.800 -0.443 0.000 2.155 115 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.257 115 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.257 115 G C 0.073 174.811 174.900 -0.271 0.000 0.983 115 G CA -0.237 44.667 45.100 -0.326 0.000 0.676 115 G HN 0.182 nan 8.290 nan 0.000 0.528 116 F N 0.097 120.038 119.950 -0.015 0.000 2.429 116 F HA 0.549 5.076 4.527 -0.000 0.000 0.348 116 F C 1.524 177.329 175.800 0.009 0.000 1.109 116 F CA -0.684 57.317 58.000 0.001 0.000 1.232 116 F CB 1.031 40.035 39.000 0.008 0.000 1.157 116 F HN -0.172 nan 8.300 nan 0.000 0.564 117 K N 1.345 121.883 120.400 0.229 0.000 2.399 117 K HA 0.182 4.502 4.320 -0.001 0.000 0.196 117 K C -0.173 176.514 176.600 0.145 0.000 1.103 117 K CA 0.353 56.727 56.287 0.145 0.000 0.986 117 K CB 0.667 33.226 32.500 0.099 0.000 0.952 117 K HN 0.555 nan 8.250 nan 0.000 0.541 118 K N 0.686 121.174 120.400 0.148 0.000 2.507 118 K HA 0.525 4.844 4.320 -0.001 0.000 0.251 118 K C -1.403 175.244 176.600 0.077 0.000 0.943 118 K CA -0.480 55.872 56.287 0.108 0.000 0.794 118 K CB 2.528 35.069 32.500 0.067 0.000 1.188 118 K HN -0.076 nan 8.250 nan 0.000 0.428 119 A N 1.546 124.420 122.820 0.089 0.000 2.356 119 A HA 0.714 5.034 4.320 -0.001 0.000 0.310 119 A C -0.246 177.314 177.584 -0.041 0.000 1.075 119 A CA -0.735 51.319 52.037 0.029 0.000 0.746 119 A CB 1.443 20.568 19.000 0.207 0.000 1.221 119 A HN 0.737 nan 8.150 nan 0.000 0.443 120 G N 0.948 109.694 108.800 -0.089 0.000 2.333 120 G HA2 0.514 4.473 3.960 -0.001 0.000 0.290 120 G HA3 0.514 4.473 3.960 -0.001 0.000 0.290 120 G C -0.692 174.117 174.900 -0.153 0.000 1.150 120 G CA -0.195 44.843 45.100 -0.104 0.000 0.895 120 G HN 0.872 nan 8.290 nan 0.000 0.444 121 L N 3.471 124.581 121.223 -0.188 0.000 2.282 121 L HA 0.599 4.938 4.340 -0.001 0.000 0.288 121 L C -0.564 176.182 176.870 -0.206 0.000 1.033 121 L CA -0.631 54.045 54.840 -0.272 0.000 0.807 121 L CB 1.225 43.050 42.059 -0.389 0.000 1.209 121 L HN 0.378 nan 8.230 nan 0.000 0.423 122 L N 6.530 127.633 121.223 -0.200 0.000 2.295 122 L HA 0.863 5.202 4.340 -0.001 0.000 0.281 122 L C -0.159 176.625 176.870 -0.145 0.000 1.018 122 L CA -0.207 54.551 54.840 -0.137 0.000 0.841 122 L CB 0.931 42.928 42.059 -0.105 0.000 1.218 122 L HN 0.903 nan 8.230 nan 0.000 0.424 123 A N 1.595 124.349 122.820 -0.111 0.000 2.515 123 A HA 0.745 5.064 4.320 -0.001 0.000 0.299 123 A C -0.275 177.307 177.584 -0.003 0.000 1.179 123 A CA -0.456 51.537 52.037 -0.072 0.000 0.656 123 A CB 1.318 20.247 19.000 -0.118 0.000 1.306 123 A HN 0.508 nan 8.150 nan 0.000 0.459 124 T N -1.873 112.711 114.554 0.051 0.000 2.860 124 T HA 0.380 4.730 4.350 -0.001 0.000 0.299 124 T C 1.080 175.822 174.700 0.069 0.000 1.045 124 T CA 0.778 62.943 62.100 0.109 0.000 1.071 124 T CB 0.514 69.487 68.868 0.175 0.000 0.985 124 T HN 0.615 nan 8.240 nan 0.000 0.537 125 T N 1.879 116.472 114.554 0.066 0.000 2.788 125 T HA 0.021 4.370 4.350 -0.001 0.000 0.268 125 T C 2.305 177.029 174.700 0.041 0.000 1.044 125 T CA 1.426 63.548 62.100 0.036 0.000 1.139 125 T CB -0.931 67.951 68.868 0.023 0.000 0.867 125 T HN 0.860 nan 8.240 nan 0.000 0.454 126 G N 1.145 109.980 108.800 0.059 0.000 2.418 126 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.217 126 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.217 126 G C 1.722 176.665 174.900 0.071 0.000 1.158 126 G CA 1.414 46.553 45.100 0.065 0.000 0.771 126 G HN 0.430 nan 8.290 nan 0.000 0.545 127 T N 1.296 115.902 114.554 0.087 0.000 2.684 127 T HA -0.074 4.276 4.350 -0.001 0.000 0.267 127 T C 2.391 177.140 174.700 0.082 0.000 1.036 127 T CA 1.097 63.259 62.100 0.104 0.000 1.148 127 T CB -0.179 68.770 68.868 0.135 0.000 0.863 127 T HN 0.251 nan 8.240 nan 0.000 0.436 128 I N 0.702 121.300 120.570 0.047 0.000 2.179 128 I HA -0.156 4.014 4.170 -0.001 0.000 0.242 128 I C 2.460 178.588 176.117 0.018 0.000 1.088 128 I CA 0.952 62.264 61.300 0.020 0.000 1.357 128 I CB -0.443 37.553 38.000 -0.005 0.000 1.051 128 I HN 0.088 nan 8.210 nan 0.000 0.409 129 V N 0.958 120.882 119.914 0.018 0.000 2.407 129 V HA -0.284 3.836 4.120 -0.001 0.000 0.248 129 V C 2.652 178.747 176.094 0.002 0.000 1.055 129 V CA 2.218 64.523 62.300 0.008 0.000 1.049 129 V CB -0.827 31.002 31.823 0.009 0.000 0.662 129 V HN 0.631 nan 8.190 nan 0.000 0.455 130 S N 0.444 116.148 115.700 0.008 0.000 2.419 130 S HA -0.023 4.446 4.470 -0.001 0.000 0.233 130 S C 1.851 176.433 174.600 -0.029 0.000 1.016 130 S CA 1.209 59.396 58.200 -0.022 0.000 0.974 130 S CB -0.420 62.765 63.200 -0.025 0.000 0.786 130 S HN 1.319 nan 8.310 nan 0.000 0.492 131 G N 0.477 109.276 108.800 -0.002 0.000 2.155 131 G HA2 -0.359 3.601 3.960 -0.001 0.000 0.257 131 G HA3 -0.359 3.601 3.960 -0.001 0.000 0.257 131 G C 0.924 175.821 174.900 -0.006 0.000 0.983 131 G CA 0.889 45.990 45.100 0.002 0.000 0.676 131 G HN 1.473 nan 8.290 nan 0.000 0.528 132 V N -3.049 116.846 119.914 -0.033 0.000 2.332 132 V HA -0.214 3.905 4.120 -0.001 0.000 0.248 132 V C 2.137 178.150 176.094 -0.134 0.000 1.055 132 V CA 2.401 64.640 62.300 -0.101 0.000 1.038 132 V CB -1.044 30.675 31.823 -0.173 0.000 0.651 132 V HN 0.402 nan 8.190 nan 0.000 0.450 133 Y N 1.352 121.591 120.300 -0.103 0.000 2.200 133 Y HA -0.071 4.479 4.550 -0.001 0.000 0.290 133 Y C 2.704 178.504 175.900 -0.167 0.000 1.137 133 Y CA 2.092 60.058 58.100 -0.223 0.000 1.163 133 Y CB -0.368 37.823 38.460 -0.449 0.000 0.988 133 Y HN 0.270 nan 8.280 nan 0.000 0.518 134 E N 0.336 120.561 120.200 0.042 0.000 2.077 134 E HA -0.214 4.135 4.350 -0.001 0.000 0.193 134 E C 2.083 178.750 176.600 0.112 0.000 0.989 134 E CA 1.406 57.840 56.400 0.058 0.000 0.800 134 E CB -0.159 29.560 29.700 0.032 0.000 0.746 134 E HN 0.302 nan 8.360 nan 0.000 0.452 135 K N 0.561 121.010 120.400 0.081 0.000 2.002 135 K HA -0.206 4.114 4.320 -0.001 0.000 0.209 135 K C 1.766 178.452 176.600 0.144 0.000 1.048 135 K CA 1.419 57.756 56.287 0.084 0.000 0.930 135 K CB 0.092 32.617 32.500 0.041 0.000 0.714 135 K HN -0.027 nan 8.250 nan 0.000 0.438 136 E N 0.178 120.486 120.200 0.180 0.000 2.046 136 E HA -0.138 4.211 4.350 -0.001 0.000 0.190 136 E C 2.018 178.871 176.600 0.421 0.000 0.982 136 E CA 0.961 57.524 56.400 0.272 0.000 0.800 136 E CB -0.372 29.453 29.700 0.209 0.000 0.756 136 E HN 0.279 nan 8.360 nan 0.000 0.449 137 F N 1.828 121.861 119.950 0.139 0.000 2.126 137 F HA -0.139 4.388 4.527 -0.001 0.000 0.299 137 F C 2.633 178.535 175.800 0.169 0.000 1.096 137 F CA 0.959 59.054 58.000 0.157 0.000 1.255 137 F CB -0.754 38.324 39.000 0.131 0.000 0.997 137 F HN -0.087 nan 8.300 nan 0.000 0.479 138 S N -0.343 115.543 115.700 0.309 0.000 2.382 138 S HA -0.198 4.271 4.470 -0.001 0.000 0.228 138 S C 1.981 176.659 174.600 0.131 0.000 1.027 138 S CA 1.135 59.445 58.200 0.183 0.000 0.991 138 S CB -0.257 63.019 63.200 0.128 0.000 0.823 138 S HN 0.352 nan 8.310 nan 0.000 0.469 139 K N 0.002 120.486 120.400 0.139 0.000 2.103 139 K HA -0.109 4.210 4.320 -0.001 0.000 0.207 139 K C 0.899 177.430 176.600 -0.116 0.000 1.048 139 K CA 1.339 57.627 56.287 0.002 0.000 0.930 139 K CB -0.226 32.267 32.500 -0.012 0.000 0.716 139 K HN 0.432 nan 8.250 nan 0.000 0.444 140 Y N -0.007 120.293 120.300 -0.001 0.000 2.495 140 Y HA 0.176 4.725 4.550 -0.001 0.000 0.293 140 Y C 1.151 177.036 175.900 -0.025 0.000 1.186 140 Y CA 0.153 58.232 58.100 -0.036 0.000 1.266 140 Y CB 0.420 38.822 38.460 -0.097 0.000 1.101 140 Y HN 0.218 nan 8.280 nan 0.000 0.517 141 G N 0.360 109.223 108.800 0.105 0.000 2.179 141 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.257 141 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.257 141 G C -0.330 174.632 174.900 0.103 0.000 1.010 141 G CA 0.320 45.470 45.100 0.083 0.000 0.736 141 G HN 0.166 nan 8.290 nan 0.000 0.513 142 V N 0.053 120.052 119.914 0.142 0.000 2.435 142 V HA 0.536 4.655 4.120 -0.001 0.000 0.290 142 V C 0.439 176.679 176.094 0.245 0.000 1.030 142 V CA -0.763 61.641 62.300 0.173 0.000 0.881 142 V CB 1.918 33.811 31.823 0.117 0.000 0.983 142 V HN 0.439 nan 8.190 nan 0.000 0.445 143 E N 4.394 124.710 120.200 0.192 0.000 2.229 143 E HA 0.351 4.701 4.350 -0.001 0.000 0.283 143 E C -0.948 175.743 176.600 0.152 0.000 1.030 143 E CA -0.622 55.868 56.400 0.151 0.000 0.836 143 E CB 0.921 30.679 29.700 0.097 0.000 1.068 143 E HN 0.459 nan 8.360 nan 0.000 0.401 144 I N 5.123 125.753 120.570 0.101 0.000 2.396 144 I HA 0.236 4.405 4.170 -0.001 0.000 0.292 144 I C 0.121 176.230 176.117 -0.014 0.000 0.999 144 I CA -0.354 60.951 61.300 0.008 0.000 1.310 144 I CB 1.275 39.226 38.000 -0.081 0.000 1.404 144 I HN 0.758 nan 8.210 nan 0.000 0.496 145 M N 7.071 126.645 119.600 -0.042 0.000 2.259 145 M HA 0.413 4.893 4.480 -0.001 0.000 0.304 145 M C -0.804 175.455 176.300 -0.068 0.000 1.019 145 M CA -0.293 54.983 55.300 -0.040 0.000 0.922 145 M CB 1.731 34.314 32.600 -0.028 0.000 1.600 145 M HN 0.754 nan 8.290 nan 0.000 0.433 146 T N 2.102 116.622 114.554 -0.057 0.000 2.930 146 T HA 0.827 5.177 4.350 -0.001 0.000 0.290 146 T C -2.795 171.878 174.700 -0.045 0.000 1.052 146 T CA -1.556 60.505 62.100 -0.065 0.000 1.017 146 T CB 1.264 70.094 68.868 -0.063 0.000 1.137 146 T HN 0.410 nan 8.240 nan 0.000 0.511 147 P HA 0.259 nan 4.420 nan 0.000 0.273 147 P C 0.377 177.664 177.300 -0.022 0.000 1.250 147 P CA -0.430 62.651 63.100 -0.030 0.000 0.793 147 P CB 0.098 31.781 31.700 -0.029 0.000 1.011 148 T N -2.750 111.794 114.554 -0.016 0.000 2.726 148 T HA 0.087 4.436 4.350 -0.001 0.000 0.294 148 T C 1.113 175.807 174.700 -0.010 0.000 1.013 148 T CA -0.294 61.799 62.100 -0.012 0.000 0.996 148 T CB 0.256 69.118 68.868 -0.009 0.000 1.016 148 T HN 0.366 nan 8.240 nan 0.000 0.529 149 E N 0.414 120.609 120.200 -0.008 0.000 2.085 149 E HA -0.182 4.167 4.350 -0.001 0.000 0.194 149 E C 1.743 178.341 176.600 -0.004 0.000 0.994 149 E CA 1.567 57.964 56.400 -0.006 0.000 0.801 149 E CB -0.129 29.568 29.700 -0.005 0.000 0.743 149 E HN 0.636 nan 8.360 nan 0.000 0.453 150 D N 0.601 120.999 120.400 -0.004 0.000 2.117 150 D HA -0.121 4.519 4.640 -0.001 0.000 0.198 150 D C 1.723 178.022 176.300 -0.002 0.000 0.982 150 D CA 0.959 54.958 54.000 -0.003 0.000 0.828 150 D CB -0.153 40.645 40.800 -0.003 0.000 0.967 150 D HN 0.247 nan 8.370 nan 0.000 0.464 151 E N 0.108 120.305 120.200 -0.005 0.000 2.150 151 E HA -0.194 4.156 4.350 -0.001 0.000 0.193 151 E C 1.899 178.496 176.600 -0.005 0.000 0.985 151 E CA 0.618 57.014 56.400 -0.007 0.000 0.814 151 E CB 0.029 29.722 29.700 -0.011 0.000 0.752 151 E HN 0.075 nan 8.360 nan 0.000 0.466 152 Q N 1.650 121.447 119.800 -0.005 0.000 2.167 152 Q HA -0.138 4.201 4.340 -0.001 0.000 0.202 152 Q C 1.531 177.538 176.000 0.011 0.000 0.970 152 Q CA 1.540 57.343 55.803 -0.001 0.000 0.855 152 Q CB 0.100 28.836 28.738 -0.003 0.000 0.911 152 Q HN 0.099 nan 8.270 nan 0.000 0.438 153 K N -0.074 120.332 120.400 0.009 0.000 2.097 153 K HA -0.115 4.205 4.320 -0.001 0.000 0.205 153 K C 1.538 178.151 176.600 0.022 0.000 1.050 153 K CA 1.229 57.525 56.287 0.015 0.000 0.938 153 K CB 0.013 32.517 32.500 0.007 0.000 0.718 153 K HN 0.263 nan 8.250 nan 0.000 0.442 154 D N 0.542 120.951 120.400 0.014 0.000 2.117 154 D HA -0.122 4.517 4.640 -0.001 0.000 0.197 154 D C 1.960 178.272 176.300 0.020 0.000 0.987 154 D CA 0.850 54.858 54.000 0.014 0.000 0.829 154 D CB -0.233 40.569 40.800 0.005 0.000 0.961 154 D HN -0.090 nan 8.370 nan 0.000 0.460 155 V N 1.137 121.061 119.914 0.017 0.000 2.295 155 V HA -0.247 3.872 4.120 -0.001 0.000 0.246 155 V C 2.496 178.621 176.094 0.053 0.000 1.049 155 V CA 1.233 63.543 62.300 0.017 0.000 1.024 155 V CB -0.331 31.494 31.823 0.003 0.000 0.648 155 V HN 0.218 nan 8.190 nan 0.000 0.447 156 M N -0.659 118.993 119.600 0.087 0.000 2.159 156 M HA -0.174 4.306 4.480 -0.001 0.000 0.263 156 M C 2.296 178.723 176.300 0.212 0.000 1.063 156 M CA 1.707 57.119 55.300 0.187 0.000 1.110 156 M CB -1.267 31.410 32.600 0.128 0.000 1.374 156 M HN 0.289 nan 8.290 nan 0.000 0.411 157 R N -0.085 120.482 120.500 0.111 0.000 2.075 157 R HA -0.093 4.246 4.340 -0.001 0.000 0.232 157 R C 2.279 178.625 176.300 0.076 0.000 1.126 157 R CA 1.631 57.787 56.100 0.093 0.000 0.963 157 R CB -0.511 29.819 30.300 0.050 0.000 0.858 157 R HN 0.437 nan 8.270 nan 0.000 0.435 158 G N 0.807 109.634 108.800 0.044 0.000 2.422 158 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.218 158 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.218 158 G C 1.430 176.323 174.900 -0.013 0.000 1.146 158 G CA 0.840 45.948 45.100 0.013 0.000 0.769 158 G HN 0.266 nan 8.290 nan 0.000 0.547 159 I N -1.165 119.388 120.570 -0.029 0.000 2.193 159 I HA -0.064 4.105 4.170 -0.001 0.000 0.240 159 I C 2.433 178.398 176.117 -0.253 0.000 1.084 159 I CA 0.964 62.161 61.300 -0.172 0.000 1.365 159 I CB -0.161 37.672 38.000 -0.278 0.000 1.064 159 I HN 0.144 nan 8.210 nan 0.000 0.410 160 Y N 0.735 121.039 120.300 0.006 0.000 2.190 160 Y HA -0.049 4.501 4.550 -0.001 0.000 0.290 160 Y C 2.490 178.395 175.900 0.007 0.000 1.115 160 Y CA 0.827 58.932 58.100 0.009 0.000 1.107 160 Y CB -0.308 38.158 38.460 0.011 0.000 1.033 160 Y HN 0.014 nan 8.280 nan 0.000 0.502 161 E N -0.026 120.278 120.200 0.173 0.000 2.347 161 E HA -0.036 4.313 4.350 -0.001 0.000 0.196 161 E C 1.764 178.396 176.600 0.053 0.000 1.008 161 E CA 0.638 57.094 56.400 0.094 0.000 0.852 161 E CB -0.104 29.640 29.700 0.072 0.000 0.783 161 E HN 0.537 nan 8.360 nan 0.000 0.505 162 G N 0.746 109.569 108.800 0.038 0.000 2.593 162 G HA2 -0.057 3.902 3.960 -0.001 0.000 0.212 162 G HA3 -0.057 3.902 3.960 -0.001 0.000 0.212 162 G C 1.498 176.395 174.900 -0.005 0.000 1.934 162 G CA 0.052 45.159 45.100 0.012 0.000 0.861 162 G HN 0.041 nan 8.290 nan 0.000 0.629 163 V N 1.376 121.274 119.914 -0.028 0.000 2.252 163 V HA -0.225 3.894 4.120 -0.001 0.000 0.249 163 V C 2.753 178.825 176.094 -0.038 0.000 1.056 163 V CA 2.370 64.647 62.300 -0.039 0.000 1.022 163 V CB -0.597 31.189 31.823 -0.062 0.000 0.641 163 V HN 0.348 nan 8.190 nan 0.000 0.445 164 K N -0.016 120.350 120.400 -0.057 0.000 2.360 164 K HA -0.029 4.291 4.320 -0.001 0.000 0.201 164 K C 1.909 178.515 176.600 0.009 0.000 1.046 164 K CA 1.212 57.478 56.287 -0.035 0.000 0.945 164 K CB -0.228 32.238 32.500 -0.056 0.000 0.750 164 K HN 0.525 nan 8.250 nan 0.000 0.464 165 A N 0.025 122.855 122.820 0.017 0.000 2.275 165 A HA 0.239 4.559 4.320 -0.001 0.000 0.212 165 A C 1.321 178.914 177.584 0.014 0.000 1.201 165 A CA 0.716 52.768 52.037 0.025 0.000 0.843 165 A CB 0.061 19.082 19.000 0.034 0.000 0.873 165 A HN 0.357 nan 8.150 nan 0.000 0.492 166 G N -0.395 108.408 108.800 0.005 0.000 2.157 166 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.239 166 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.239 166 G C 0.045 174.946 174.900 0.002 0.000 0.982 166 G CA 0.197 45.298 45.100 0.002 0.000 0.650 166 G HN 0.556 nan 8.290 nan 0.000 0.527 167 N N 0.943 119.644 118.700 0.003 0.000 2.678 167 N HA 0.432 5.172 4.740 -0.001 0.000 0.231 167 N C 1.668 177.176 175.510 -0.002 0.000 1.038 167 N CA -0.449 52.602 53.050 0.002 0.000 0.932 167 N CB 0.236 38.727 38.487 0.007 0.000 1.176 167 N HN 0.273 nan 8.380 nan 0.000 0.511 168 L N 2.017 123.237 121.223 -0.005 0.000 2.217 168 L HA -0.047 4.293 4.340 -0.001 0.000 0.211 168 L C 1.980 178.845 176.870 -0.007 0.000 1.107 168 L CA 0.796 55.631 54.840 -0.008 0.000 0.783 168 L CB -0.068 41.986 42.059 -0.009 0.000 0.919 168 L HN 0.375 nan 8.230 nan 0.000 0.442 169 K N 0.217 120.615 120.400 -0.004 0.000 2.057 169 K HA -0.181 4.139 4.320 -0.001 0.000 0.206 169 K C 2.054 178.652 176.600 -0.003 0.000 1.050 169 K CA 1.132 57.417 56.287 -0.003 0.000 0.935 169 K CB -0.204 32.295 32.500 -0.002 0.000 0.715 169 K HN 0.078 nan 8.250 nan 0.000 0.439 170 L N 0.843 122.066 121.223 -0.001 0.000 2.027 170 L HA -0.029 4.310 4.340 -0.001 0.000 0.206 170 L C 2.135 179.005 176.870 -0.001 0.000 1.074 170 L CA 2.011 56.852 54.840 0.002 0.000 0.745 170 L CB -1.016 41.047 42.059 0.006 0.000 0.898 170 L HN 0.175 nan 8.230 nan 0.000 0.433 171 G N -0.603 108.194 108.800 -0.005 0.000 2.446 171 G HA2 -0.356 3.603 3.960 -0.001 0.000 0.217 171 G HA3 -0.356 3.603 3.960 -0.001 0.000 0.217 171 G C 1.825 176.717 174.900 -0.014 0.000 1.168 171 G CA 0.930 46.023 45.100 -0.012 0.000 0.771 171 G HN 0.452 nan 8.290 nan 0.000 0.551 172 R N 0.158 120.650 120.500 -0.013 0.000 2.075 172 R HA -0.058 4.282 4.340 -0.001 0.000 0.232 172 R C 2.427 178.720 176.300 -0.012 0.000 1.126 172 R CA 1.499 57.591 56.100 -0.014 0.000 0.963 172 R CB -0.330 29.963 30.300 -0.012 0.000 0.858 172 R HN 0.344 nan 8.270 nan 0.000 0.435 173 E N 1.049 121.244 120.200 -0.008 0.000 2.058 173 E HA -0.214 4.136 4.350 -0.001 0.000 0.194 173 E C 1.984 178.580 176.600 -0.007 0.000 0.997 173 E CA 1.587 57.983 56.400 -0.007 0.000 0.801 173 E CB -0.160 29.538 29.700 -0.004 0.000 0.746 173 E HN 0.447 nan 8.360 nan 0.000 0.450 174 L N 0.160 121.379 121.223 -0.006 0.000 2.072 174 L HA -0.115 4.224 4.340 -0.001 0.000 0.205 174 L C 2.777 179.640 176.870 -0.011 0.000 1.079 174 L CA 0.626 55.463 54.840 -0.006 0.000 0.752 174 L CB -0.349 41.710 42.059 0.000 0.000 0.906 174 L HN 0.123 nan 8.230 nan 0.000 0.436 175 L N -0.736 120.477 121.223 -0.016 0.000 2.109 175 L HA -0.182 4.157 4.340 -0.001 0.000 0.207 175 L C 2.510 179.365 176.870 -0.025 0.000 1.086 175 L CA 0.533 55.359 54.840 -0.023 0.000 0.760 175 L CB -0.361 41.681 42.059 -0.029 0.000 0.910 175 L HN 0.237 nan 8.230 nan 0.000 0.437 176 L N 0.425 121.635 121.223 -0.021 0.000 2.056 176 L HA -0.201 4.138 4.340 -0.001 0.000 0.207 176 L C 2.531 179.390 176.870 -0.020 0.000 1.078 176 L CA 1.790 56.617 54.840 -0.021 0.000 0.749 176 L CB -0.597 41.452 42.059 -0.017 0.000 0.901 176 L HN 0.127 nan 8.230 nan 0.000 0.433 177 K N -1.396 118.995 120.400 -0.016 0.000 2.057 177 K HA -0.162 4.157 4.320 -0.001 0.000 0.207 177 K C 1.767 178.356 176.600 -0.018 0.000 1.049 177 K CA 1.945 58.224 56.287 -0.014 0.000 0.931 177 K CB -0.157 32.337 32.500 -0.011 0.000 0.714 177 K HN 0.416 nan 8.250 nan 0.000 0.440 178 T N 0.533 115.074 114.554 -0.020 0.000 2.857 178 T HA -0.027 4.322 4.350 -0.001 0.000 0.266 178 T C 1.863 176.544 174.700 -0.032 0.000 1.048 178 T CA 1.027 63.112 62.100 -0.025 0.000 1.139 178 T CB -0.199 68.654 68.868 -0.026 0.000 0.874 178 T HN 0.384 nan 8.240 nan 0.000 0.455 179 A N 2.064 124.863 122.820 -0.035 0.000 1.902 179 A HA -0.128 4.191 4.320 -0.001 0.000 0.217 179 A C 2.263 179.825 177.584 -0.037 0.000 1.181 179 A CA 1.464 53.476 52.037 -0.042 0.000 0.623 179 A CB -0.413 18.562 19.000 -0.042 0.000 0.818 179 A HN 0.430 nan 8.150 nan 0.000 0.443 180 K N -0.580 119.804 120.400 -0.028 0.000 2.148 180 K HA 0.007 4.326 4.320 -0.001 0.000 0.204 180 K C 1.783 178.370 176.600 -0.022 0.000 1.050 180 K CA 1.252 57.525 56.287 -0.023 0.000 0.942 180 K CB -0.313 32.177 32.500 -0.018 0.000 0.724 180 K HN 0.533 nan 8.250 nan 0.000 0.446 181 I N 1.240 121.797 120.570 -0.022 0.000 2.179 181 I HA -0.296 3.873 4.170 -0.001 0.000 0.242 181 I C 2.158 178.261 176.117 -0.023 0.000 1.088 181 I CA 1.257 62.545 61.300 -0.019 0.000 1.357 181 I CB -0.228 37.761 38.000 -0.018 0.000 1.051 181 I HN 0.122 nan 8.210 nan 0.000 0.409 182 L N 0.165 121.370 121.223 -0.031 0.000 2.083 182 L HA -0.207 4.132 4.340 -0.001 0.000 0.209 182 L C 2.462 179.312 176.870 -0.034 0.000 1.083 182 L CA 1.384 56.202 54.840 -0.036 0.000 0.752 182 L CB -0.623 41.406 42.059 -0.051 0.000 0.899 182 L HN 0.276 nan 8.230 nan 0.000 0.433 183 E N 0.239 120.418 120.200 -0.034 0.000 2.077 183 E HA -0.237 4.112 4.350 -0.001 0.000 0.193 183 E C 2.038 178.627 176.600 -0.018 0.000 0.989 183 E CA 1.275 57.657 56.400 -0.030 0.000 0.800 183 E CB -0.050 29.633 29.700 -0.028 0.000 0.746 183 E HN 0.538 nan 8.360 nan 0.000 0.452 184 E N 0.398 120.589 120.200 -0.016 0.000 2.204 184 E HA -0.150 4.200 4.350 -0.001 0.000 0.195 184 E C 1.715 178.311 176.600 -0.008 0.000 0.990 184 E CA 0.620 57.014 56.400 -0.010 0.000 0.821 184 E CB -0.018 29.677 29.700 -0.009 0.000 0.750 184 E HN 0.108 nan 8.360 nan 0.000 0.477 185 R N -0.632 119.862 120.500 -0.011 0.000 2.320 185 R HA 0.081 4.421 4.340 -0.001 0.000 0.211 185 R C 0.879 177.176 176.300 -0.004 0.000 0.931 185 R CA 0.494 56.590 56.100 -0.008 0.000 1.071 185 R CB 0.642 30.936 30.300 -0.011 0.000 1.025 185 R HN 0.252 nan 8.270 nan 0.000 0.495 186 G N 0.004 108.801 108.800 -0.005 0.000 2.184 186 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.206 186 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.206 186 G C 0.192 175.090 174.900 -0.002 0.000 0.995 186 G CA -0.216 44.885 45.100 0.002 0.000 0.651 186 G HN 0.435 nan 8.290 nan 0.000 0.511 187 A N 0.383 123.191 122.820 -0.020 0.000 2.524 187 A HA 0.550 4.869 4.320 -0.001 0.000 0.250 187 A C 1.107 178.656 177.584 -0.058 0.000 1.078 187 A CA 1.166 53.178 52.037 -0.042 0.000 0.761 187 A CB 0.120 19.081 19.000 -0.064 0.000 1.012 187 A HN 0.525 nan 8.150 nan 0.000 0.500 188 E N 0.649 120.809 120.200 -0.067 0.000 2.371 188 E HA 0.046 4.395 4.350 -0.001 0.000 0.194 188 E C 0.419 176.809 176.600 -0.350 0.000 1.012 188 E CA 0.869 57.224 56.400 -0.075 0.000 0.860 188 E CB -0.084 29.682 29.700 0.109 0.000 0.811 188 E HN 0.885 nan 8.360 nan 0.000 0.502 189 C N -1.270 117.759 119.300 -0.453 0.000 3.285 189 C HA 0.618 5.078 4.460 -0.001 0.000 0.325 189 C C -1.148 173.666 174.990 -0.293 0.000 1.304 189 C CA -1.331 57.346 59.018 -0.568 0.000 1.319 189 C CB 1.150 28.180 27.740 -1.183 0.000 1.640 189 C HN -0.052 nan 8.230 nan 0.000 0.477 190 I N 2.773 123.212 120.570 -0.217 0.000 2.406 190 I HA 0.427 4.597 4.170 -0.001 0.000 0.290 190 I C -0.398 175.642 176.117 -0.129 0.000 0.999 190 I CA -0.730 60.482 61.300 -0.147 0.000 1.124 190 I CB 1.669 39.604 38.000 -0.109 0.000 1.289 190 I HN 0.565 nan 8.210 nan 0.000 0.441 191 I N 5.263 125.749 120.570 -0.139 0.000 2.304 191 I HA 0.255 4.425 4.170 -0.001 0.000 0.291 191 I C 0.840 176.864 176.117 -0.154 0.000 1.018 191 I CA -0.578 60.639 61.300 -0.139 0.000 1.260 191 I CB 1.158 39.014 38.000 -0.239 0.000 1.390 191 I HN 0.558 nan 8.210 nan 0.000 0.475 192 A N 5.449 128.211 122.820 -0.095 0.000 2.915 192 A HA 0.454 4.774 4.320 -0.001 0.000 0.292 192 A C 1.477 179.013 177.584 -0.080 0.000 1.632 192 A CA -0.088 51.901 52.037 -0.080 0.000 1.337 192 A CB -0.560 18.414 19.000 -0.044 0.000 1.111 192 A HN 0.929 nan 8.150 nan 0.000 0.569 193 G N 0.307 109.023 108.800 -0.140 0.000 2.535 193 G HA2 0.022 3.981 3.960 -0.001 0.000 0.218 193 G HA3 0.022 3.981 3.960 -0.001 0.000 0.218 193 G C 0.500 175.388 174.900 -0.019 0.000 1.122 193 G CA 0.992 46.017 45.100 -0.124 0.000 0.769 193 G HN 0.646 nan 8.290 nan 0.000 0.549 194 C N -0.621 118.660 119.300 -0.032 0.000 2.712 194 C HA 0.456 4.916 4.460 -0.001 0.000 0.308 194 C C 1.881 176.856 174.990 -0.025 0.000 1.201 194 C CA -0.043 58.962 59.018 -0.021 0.000 1.554 194 C CB 1.447 29.152 27.740 -0.058 0.000 2.117 194 C HN 0.443 nan 8.230 nan 0.000 0.480 195 T N -0.852 113.694 114.554 -0.013 0.000 2.849 195 T HA -0.171 4.178 4.350 -0.001 0.000 0.270 195 T C 1.054 175.735 174.700 -0.031 0.000 1.066 195 T CA 1.851 63.945 62.100 -0.010 0.000 1.130 195 T CB -0.186 68.684 68.868 0.003 0.000 0.864 195 T HN 0.745 nan 8.240 nan 0.000 0.481 196 E N 1.008 121.173 120.200 -0.058 0.000 2.118 196 E HA -0.041 4.308 4.350 -0.001 0.000 0.195 196 E C 2.314 178.879 176.600 -0.058 0.000 0.992 196 E CA 0.871 57.227 56.400 -0.072 0.000 0.804 196 E CB -0.753 28.871 29.700 -0.125 0.000 0.741 196 E HN 0.451 nan 8.360 nan 0.000 0.458 197 V N 0.398 120.278 119.914 -0.057 0.000 2.295 197 V HA -0.264 3.855 4.120 -0.001 0.000 0.246 197 V C 2.046 178.118 176.094 -0.037 0.000 1.049 197 V CA 2.039 64.309 62.300 -0.049 0.000 1.024 197 V CB -0.595 31.196 31.823 -0.054 0.000 0.648 197 V HN 0.225 nan 8.190 nan 0.000 0.447 198 S N -0.209 115.473 115.700 -0.029 0.000 2.442 198 S HA -0.117 4.352 4.470 -0.001 0.000 0.236 198 S C 1.939 176.528 174.600 -0.018 0.000 1.007 198 S CA 1.154 59.342 58.200 -0.020 0.000 0.965 198 S CB -0.101 63.093 63.200 -0.010 0.000 0.773 198 S HN 0.414 nan 8.310 nan 0.000 0.504 199 V N 1.534 121.434 119.914 -0.022 0.000 2.358 199 V HA -0.100 4.019 4.120 -0.001 0.000 0.246 199 V C 2.248 178.331 176.094 -0.019 0.000 1.047 199 V CA 1.755 64.043 62.300 -0.020 0.000 1.035 199 V CB -0.589 31.219 31.823 -0.024 0.000 0.658 199 V HN 0.613 nan 8.190 nan 0.000 0.452 200 V N -3.264 116.637 119.914 -0.022 0.000 3.661 200 V HA 0.387 4.507 4.120 -0.001 0.000 0.271 200 V C 0.620 176.702 176.094 -0.019 0.000 1.315 200 V CA 0.278 62.566 62.300 -0.020 0.000 1.072 200 V CB 0.307 32.117 31.823 -0.021 0.000 0.830 200 V HN 0.311 nan 8.190 nan 0.000 0.443 201 L N 2.409 123.619 121.223 -0.022 0.000 2.305 201 L HA 0.636 4.975 4.340 -0.001 0.000 0.284 201 L C -0.681 176.177 176.870 -0.019 0.000 1.013 201 L CA -0.408 54.419 54.840 -0.023 0.000 0.819 201 L CB 1.266 43.307 42.059 -0.030 0.000 1.227 201 L HN 0.111 nan 8.230 nan 0.000 0.417 202 K N 3.198 123.589 120.400 -0.015 0.000 2.281 202 K HA 0.300 4.619 4.320 -0.001 0.000 0.242 202 K C 0.344 176.937 176.600 -0.011 0.000 0.971 202 K CA -0.829 55.452 56.287 -0.011 0.000 0.834 202 K CB 1.645 34.140 32.500 -0.008 0.000 1.181 202 K HN 0.508 nan 8.250 nan 0.000 0.435 203 Q N 0.997 120.793 119.800 -0.006 0.000 2.112 203 Q HA -0.185 4.155 4.340 -0.001 0.000 0.206 203 Q C 0.690 176.688 176.000 -0.003 0.000 0.987 203 Q CA 1.853 57.654 55.803 -0.004 0.000 0.858 203 Q CB 0.044 28.784 28.738 0.004 0.000 0.905 203 Q HN 0.508 nan 8.270 nan 0.000 0.420 204 D N 0.526 120.924 120.400 -0.002 0.000 2.351 204 D HA -0.120 4.520 4.640 -0.001 0.000 0.216 204 D C 0.871 177.168 176.300 -0.004 0.000 0.968 204 D CA 0.677 54.676 54.000 -0.002 0.000 0.899 204 D CB -0.037 40.762 40.800 -0.001 0.000 0.907 204 D HN 0.281 nan 8.370 nan 0.000 0.514 205 D N -0.099 120.296 120.400 -0.008 0.000 2.347 205 D HA 0.063 4.703 4.640 -0.001 0.000 0.213 205 D C 0.838 177.130 176.300 -0.012 0.000 0.985 205 D CA 0.273 54.267 54.000 -0.010 0.000 0.879 205 D CB 0.924 41.716 40.800 -0.013 0.000 0.919 205 D HN 0.239 nan 8.370 nan 0.000 0.526 206 L N -0.183 121.032 121.223 -0.013 0.000 2.319 206 L HA 0.382 4.721 4.340 -0.001 0.000 0.267 206 L C 1.109 177.974 176.870 -0.010 0.000 1.011 206 L CA -0.755 54.075 54.840 -0.016 0.000 0.818 206 L CB 1.991 44.034 42.059 -0.027 0.000 1.316 206 L HN -0.446 nan 8.230 nan 0.000 0.432 207 K N 0.409 120.803 120.400 -0.011 0.000 2.374 207 K HA 0.181 4.500 4.320 -0.001 0.000 0.196 207 K C -0.227 176.374 176.600 0.002 0.000 1.023 207 K CA 0.118 56.404 56.287 -0.002 0.000 1.103 207 K CB 0.626 33.125 32.500 -0.001 0.000 0.848 207 K HN 0.473 nan 8.250 nan 0.000 0.528 208 V N -2.004 117.901 119.914 -0.015 0.000 3.001 208 V HA 0.537 4.656 4.120 -0.001 0.000 0.314 208 V C -3.060 173.011 176.094 -0.039 0.000 1.099 208 V CA -3.279 59.006 62.300 -0.025 0.000 0.989 208 V CB 1.861 33.641 31.823 -0.072 0.000 1.040 208 V HN -0.204 nan 8.190 nan 0.000 0.434 209 P HA 0.287 nan 4.420 nan 0.000 0.268 209 P C -0.912 176.336 177.300 -0.086 0.000 1.204 209 P CA 0.035 63.125 63.100 -0.016 0.000 0.768 209 P CB 0.416 32.183 31.700 0.111 0.000 0.842 210 L N 5.376 126.577 121.223 -0.037 0.000 2.265 210 L HA 0.370 4.709 4.340 -0.001 0.000 0.289 210 L C -0.906 175.953 176.870 -0.018 0.000 1.033 210 L CA -0.069 54.745 54.840 -0.045 0.000 0.814 210 L CB 0.063 42.105 42.059 -0.028 0.000 1.203 210 L HN 0.191 nan 8.230 nan 0.000 0.423 211 I N 4.552 125.106 120.570 -0.027 0.000 2.339 211 I HA 0.304 4.473 4.170 -0.001 0.000 0.290 211 I C -0.338 175.792 176.117 0.022 0.000 0.994 211 I CA -0.362 60.950 61.300 0.020 0.000 1.191 211 I CB 1.292 39.320 38.000 0.046 0.000 1.343 211 I HN 0.548 nan 8.210 nan 0.000 0.458 212 D N 9.070 129.491 120.400 0.035 0.000 2.427 212 D HA 0.322 4.962 4.640 -0.001 0.000 0.226 212 D C -1.863 174.475 176.300 0.064 0.000 1.076 212 D CA -1.952 52.069 54.000 0.037 0.000 0.849 212 D CB 2.460 43.276 40.800 0.028 0.000 1.052 212 D HN 0.137 nan 8.370 nan 0.000 0.515 213 P HA -0.144 nan 4.420 nan 0.000 0.217 213 P C 1.604 178.957 177.300 0.088 0.000 1.148 213 P CA 1.032 64.204 63.100 0.120 0.000 0.828 213 P CB 0.188 32.006 31.700 0.197 0.000 0.783 214 M N -0.955 118.693 119.600 0.080 0.000 2.175 214 M HA -0.145 4.334 4.480 -0.001 0.000 0.264 214 M C 1.172 177.515 176.300 0.072 0.000 1.063 214 M CA 1.791 57.138 55.300 0.078 0.000 1.119 214 M CB -0.276 32.367 32.600 0.072 0.000 1.377 214 M HN -0.197 nan 8.290 nan 0.000 0.415 215 D N -0.393 120.043 120.400 0.060 0.000 2.144 215 D HA -0.119 4.520 4.640 -0.001 0.000 0.200 215 D C 2.047 178.381 176.300 0.056 0.000 0.978 215 D CA 1.206 55.238 54.000 0.054 0.000 0.833 215 D CB -0.246 40.580 40.800 0.043 0.000 0.961 215 D HN 0.245 nan 8.370 nan 0.000 0.470 216 V N 1.187 121.135 119.914 0.056 0.000 2.261 216 V HA -0.217 3.902 4.120 -0.001 0.000 0.246 216 V C 2.446 178.571 176.094 0.051 0.000 1.047 216 V CA 1.079 63.408 62.300 0.048 0.000 1.015 216 V CB -0.304 31.546 31.823 0.046 0.000 0.642 216 V HN 0.116 nan 8.190 nan 0.000 0.446 217 I N 0.502 121.111 120.570 0.065 0.000 2.394 217 I HA -0.118 4.052 4.170 -0.001 0.000 0.251 217 I C 2.330 178.510 176.117 0.104 0.000 1.136 217 I CA 1.462 62.811 61.300 0.083 0.000 1.425 217 I CB -0.644 37.415 38.000 0.099 0.000 1.079 217 I HN 0.179 nan 8.210 nan 0.000 0.425 218 A N -0.046 122.833 122.820 0.098 0.000 1.877 218 A HA -0.224 4.095 4.320 -0.001 0.000 0.216 218 A C 2.205 179.848 177.584 0.098 0.000 1.186 218 A CA 1.909 54.011 52.037 0.108 0.000 0.620 218 A CB -0.739 18.316 19.000 0.092 0.000 0.822 218 A HN 0.559 nan 8.150 nan 0.000 0.443 219 E N -0.389 119.854 120.200 0.072 0.000 2.106 219 E HA -0.102 4.247 4.350 -0.001 0.000 0.192 219 E C 1.944 178.574 176.600 0.051 0.000 0.984 219 E CA 1.199 57.632 56.400 0.056 0.000 0.806 219 E CB -0.261 29.462 29.700 0.038 0.000 0.750 219 E HN 0.399 nan 8.360 nan 0.000 0.458 220 V N 1.427 121.370 119.914 0.048 0.000 2.358 220 V HA -0.245 3.875 4.120 -0.001 0.000 0.246 220 V C 2.340 178.458 176.094 0.040 0.000 1.047 220 V CA 1.776 64.089 62.300 0.023 0.000 1.035 220 V CB -0.677 31.152 31.823 0.010 0.000 0.658 220 V HN 0.317 nan 8.190 nan 0.000 0.452 221 A N -0.203 122.694 122.820 0.128 0.000 1.902 221 A HA -0.164 4.156 4.320 -0.001 0.000 0.217 221 A C 2.398 180.139 177.584 0.261 0.000 1.181 221 A CA 2.108 54.314 52.037 0.281 0.000 0.623 221 A CB -0.675 18.530 19.000 0.342 0.000 0.818 221 A HN 0.332 nan 8.150 nan 0.000 0.443 222 V N 0.266 120.279 119.914 0.165 0.000 2.358 222 V HA -0.265 3.855 4.120 -0.001 0.000 0.246 222 V C 2.548 178.697 176.094 0.090 0.000 1.047 222 V CA 2.375 64.754 62.300 0.132 0.000 1.035 222 V CB -0.631 31.248 31.823 0.094 0.000 0.658 222 V HN 0.711 nan 8.190 nan 0.000 0.452 223 K N 0.084 120.515 120.400 0.052 0.000 2.009 223 K HA -0.176 4.143 4.320 -0.001 0.000 0.210 223 K C 2.066 178.665 176.600 -0.002 0.000 1.049 223 K CA 1.972 58.268 56.287 0.016 0.000 0.929 223 K CB -0.252 32.246 32.500 -0.005 0.000 0.714 223 K HN 0.319 nan 8.250 nan 0.000 0.440 224 V N 1.340 121.227 119.914 -0.046 0.000 2.407 224 V HA -0.229 3.890 4.120 -0.001 0.000 0.248 224 V C 2.470 178.562 176.094 -0.002 0.000 1.055 224 V CA 1.950 64.165 62.300 -0.142 0.000 1.049 224 V CB -0.723 30.806 31.823 -0.491 0.000 0.662 224 V HN 0.515 nan 8.190 nan 0.000 0.455 225 A N -0.406 122.516 122.820 0.171 0.000 1.969 225 A HA -0.057 4.262 4.320 -0.001 0.000 0.218 225 A C 2.111 179.775 177.584 0.134 0.000 1.169 225 A CA 1.599 53.795 52.037 0.265 0.000 0.635 225 A CB -0.323 18.852 19.000 0.292 0.000 0.810 225 A HN 0.541 nan 8.150 nan 0.000 0.445 226 L N -0.395 120.879 121.223 0.084 0.000 2.556 226 L HA 0.115 4.454 4.340 -0.001 0.000 0.226 226 L C 1.159 178.045 176.870 0.027 0.000 1.089 226 L CA 0.001 54.871 54.840 0.049 0.000 0.864 226 L CB -0.359 41.720 42.059 0.032 0.000 1.067 226 L HN 0.572 nan 8.230 nan 0.000 0.477 227 E N 1.180 121.390 120.200 0.018 0.000 2.435 227 E HA 0.158 4.508 4.350 -0.001 0.000 0.254 227 E C -0.292 176.310 176.600 0.003 0.000 1.289 227 E CA -0.759 55.642 56.400 0.002 0.000 0.983 227 E CB 0.393 30.085 29.700 -0.014 0.000 1.010 227 E HN -0.011 nan 8.360 nan 0.000 0.509 228 K N 0.000 120.398 120.400 -0.003 0.000 2.780 228 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 228 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 228 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 228 K HN 0.000 nan 8.250 nan 0.000 0.543