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 1sot_1_A DATA FIRST_RESID 43 DATA SEQUENCE TPASYNLAVR RAAPAVVNVY NRGLNTNSHN QLEIRTLGSG VIXDQRGYII DATA SEQUENCE TNKHVINDAD QIIVALQDGR VFEALLVGSD SLTDLAVLKI NATGGLPTIP DATA SEQUENCE INARRVPHIG DVVLAIGNPY NLGQTITQGI ISATGRIGLN PTGRQNFLQT DATA SEQUENCE DASINHGNSG GALVNSLGEL XGINTLSFDX XXXXXXXEGI GFAIPFQLAT DATA SEQUENCE KIXDKLIRDG RVIRGYIGIG GRXXXXXXXX XXXXXXXXGI VVNEVSPDGP DATA SEQUENCE AANAGIQVND LIISVDNKPA ISALETXDQV AEIRPGSVIP VVVXXXXXQL DATA SEQUENCE TLQVTIQEYP A 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 43 T HA 0.000 nan 4.350 nan 0.000 0.228 43 T C 0.000 174.675 174.700 -0.041 0.000 1.109 43 T CA 0.000 62.081 62.100 -0.032 0.000 1.349 43 T CB 0.000 68.847 68.868 -0.034 0.000 0.612 44 P HA 0.588 nan 4.420 nan 0.000 0.268 44 P C -0.430 176.821 177.300 -0.080 0.000 1.205 44 P CA -0.563 62.507 63.100 -0.050 0.000 0.771 44 P CB 0.349 32.025 31.700 -0.041 0.000 0.858 45 A N 1.865 124.627 122.820 -0.097 0.000 2.511 45 A HA 0.469 4.782 4.320 -0.013 0.000 0.242 45 A C 0.415 177.861 177.584 -0.229 0.000 1.069 45 A CA 0.365 52.303 52.037 -0.166 0.000 0.763 45 A CB -0.179 18.731 19.000 -0.151 0.000 1.001 45 A HN 0.561 nan 8.150 nan 0.000 0.498 46 S N 0.971 116.457 115.700 -0.357 0.000 2.552 46 S HA 0.529 4.991 4.470 -0.013 0.000 0.272 46 S C -0.966 173.342 174.600 -0.486 0.000 1.150 46 S CA -0.522 57.470 58.200 -0.347 0.000 0.849 46 S CB 0.526 63.639 63.200 -0.144 0.000 1.113 46 S HN 0.561 nan 8.310 nan 0.000 0.458 47 Y N 2.892 123.192 120.300 -0.001 0.000 2.658 47 Y HA 0.375 4.917 4.550 -0.012 0.000 0.276 47 Y C 2.052 177.950 175.900 -0.003 0.000 1.167 47 Y CA -0.381 57.718 58.100 -0.003 0.000 1.230 47 Y CB 0.137 38.596 38.460 -0.003 0.000 1.144 47 Y HN 0.766 nan 8.280 nan 0.000 0.529 48 N N 0.900 119.638 118.700 0.063 0.000 2.272 48 N HA -0.190 4.542 4.740 -0.013 0.000 0.185 48 N C 1.866 177.401 175.510 0.043 0.000 1.014 48 N CA 0.956 54.034 53.050 0.047 0.000 0.870 48 N CB 0.074 38.570 38.487 0.014 0.000 0.975 48 N HN 0.465 nan 8.380 nan 0.000 0.433 49 L N 1.367 122.614 121.223 0.040 0.000 2.056 49 L HA -0.022 4.311 4.340 -0.013 0.000 0.207 49 L C 2.415 179.308 176.870 0.038 0.000 1.078 49 L CA 1.802 56.661 54.840 0.031 0.000 0.749 49 L CB -0.834 41.240 42.059 0.026 0.000 0.901 49 L HN 0.150 nan 8.230 nan 0.000 0.433 50 A N -1.007 121.851 122.820 0.063 0.000 1.908 50 A HA -0.155 4.157 4.320 -0.013 0.000 0.218 50 A C 2.245 179.846 177.584 0.030 0.000 1.181 50 A CA 2.107 54.170 52.037 0.044 0.000 0.627 50 A CB -1.155 17.882 19.000 0.061 0.000 0.818 50 A HN 0.314 nan 8.150 nan 0.000 0.445 51 V N 0.241 120.181 119.914 0.043 0.000 2.237 51 V HA -0.301 3.812 4.120 -0.013 0.000 0.245 51 V C 2.625 178.732 176.094 0.021 0.000 1.046 51 V CA 2.319 64.638 62.300 0.031 0.000 1.007 51 V CB -0.901 30.946 31.823 0.040 0.000 0.638 51 V HN 0.548 nan 8.190 nan 0.000 0.445 52 R N -0.278 120.234 120.500 0.021 0.000 2.105 52 R HA -0.161 4.172 4.340 -0.013 0.000 0.239 52 R C 2.486 178.792 176.300 0.010 0.000 1.135 52 R CA 1.515 57.624 56.100 0.015 0.000 0.967 52 R CB -0.370 29.938 30.300 0.013 0.000 0.861 52 R HN 0.498 nan 8.270 nan 0.000 0.442 53 R N -0.200 120.305 120.500 0.008 0.000 2.075 53 R HA 0.033 4.366 4.340 -0.013 0.000 0.226 53 R C 2.108 178.404 176.300 -0.005 0.000 1.114 53 R CA 1.275 57.375 56.100 0.000 0.000 0.972 53 R CB -0.001 30.296 30.300 -0.004 0.000 0.869 53 R HN 0.182 nan 8.270 nan 0.000 0.437 54 A N 0.368 123.184 122.820 -0.006 0.000 2.014 54 A HA 0.245 4.557 4.320 -0.013 0.000 0.210 54 A C 2.156 179.738 177.584 -0.004 0.000 1.188 54 A CA 0.641 52.671 52.037 -0.012 0.000 0.731 54 A CB -0.130 18.856 19.000 -0.022 0.000 0.858 54 A HN 0.284 nan 8.150 nan 0.000 0.464 55 A N 0.898 123.720 122.820 0.004 0.000 1.986 55 A HA -0.072 4.240 4.320 -0.013 0.000 0.220 55 A C -0.038 177.554 177.584 0.014 0.000 1.171 55 A CA 2.024 54.066 52.037 0.009 0.000 0.640 55 A CB -1.622 17.387 19.000 0.015 0.000 0.811 55 A HN 0.427 nan 8.150 nan 0.000 0.451 56 P HA -0.028 nan 4.420 nan 0.000 0.222 56 P C 1.156 178.468 177.300 0.020 0.000 1.147 56 P CA 1.482 64.594 63.100 0.021 0.000 0.790 56 P CB 0.039 31.751 31.700 0.019 0.000 0.780 57 A N -1.267 121.559 122.820 0.010 0.000 2.275 57 A HA 0.132 4.444 4.320 -0.013 0.000 0.212 57 A C 0.661 178.247 177.584 0.004 0.000 1.201 57 A CA 0.208 52.248 52.037 0.005 0.000 0.843 57 A CB -0.334 18.663 19.000 -0.006 0.000 0.873 57 A HN -0.015 nan 8.150 nan 0.000 0.492 58 V N 2.017 121.936 119.914 0.008 0.000 2.385 58 V HA 0.359 4.471 4.120 -0.013 0.000 0.269 58 V C 0.318 176.419 176.094 0.013 0.000 1.043 58 V CA -0.370 61.932 62.300 0.005 0.000 0.906 58 V CB 0.756 32.581 31.823 0.003 0.000 0.995 58 V HN 0.340 nan 8.190 nan 0.000 0.467 59 V N 2.916 122.834 119.914 0.006 0.000 3.093 59 V HA 0.656 4.768 4.120 -0.013 0.000 0.320 59 V C 0.007 176.087 176.094 -0.023 0.000 1.093 59 V CA -1.101 61.208 62.300 0.015 0.000 1.016 59 V CB 1.896 33.735 31.823 0.027 0.000 1.096 59 V HN 0.701 nan 8.190 nan 0.000 0.452 60 N N 0.923 119.604 118.700 -0.031 0.000 2.455 60 N HA 0.515 5.247 4.740 -0.013 0.000 0.280 60 N C -0.979 174.350 175.510 -0.303 0.000 1.055 60 N CA -0.151 52.784 53.050 -0.191 0.000 0.961 60 N CB 1.833 40.219 38.487 -0.169 0.000 1.121 60 N HN 0.616 nan 8.380 nan 0.000 0.476 61 V N 3.631 123.302 119.914 -0.405 0.000 2.417 61 V HA 0.356 4.469 4.120 -0.013 0.000 0.291 61 V C -0.996 174.812 176.094 -0.476 0.000 1.024 61 V CA -0.642 61.478 62.300 -0.300 0.000 0.861 61 V CB 0.478 32.207 31.823 -0.158 0.000 0.985 61 V HN 0.476 nan 8.190 nan 0.000 0.436 62 Y N 2.901 123.169 120.300 -0.053 0.000 2.328 62 Y HA 0.389 4.932 4.550 -0.012 0.000 0.336 62 Y C 0.383 176.249 175.900 -0.057 0.000 0.960 62 Y CA -0.572 57.477 58.100 -0.085 0.000 1.134 62 Y CB 1.387 39.774 38.460 -0.122 0.000 1.166 62 Y HN 0.665 nan 8.280 nan 0.000 0.464 63 N N 3.814 122.557 118.700 0.071 0.000 2.426 63 N HA 0.390 5.123 4.740 -0.013 0.000 0.257 63 N C -1.018 174.520 175.510 0.046 0.000 1.002 63 N CA -0.600 52.476 53.050 0.042 0.000 0.942 63 N CB 0.518 39.015 38.487 0.016 0.000 1.112 63 N HN 0.629 nan 8.380 nan 0.000 0.499 64 R N 2.056 122.578 120.500 0.037 0.000 2.670 64 R HA 0.503 4.836 4.340 -0.013 0.000 0.289 64 R C -0.359 175.949 176.300 0.013 0.000 0.965 64 R CA -0.991 55.121 56.100 0.019 0.000 0.899 64 R CB 2.071 32.376 30.300 0.008 0.000 1.173 64 R HN 0.532 nan 8.270 nan 0.000 0.456 65 G N 0.924 109.728 108.800 0.008 0.000 2.498 65 G HA2 0.458 4.410 3.960 -0.013 0.000 0.312 65 G HA3 0.458 4.410 3.960 -0.013 0.000 0.312 65 G C 0.302 175.205 174.900 0.004 0.000 1.230 65 G CA -0.631 44.473 45.100 0.007 0.000 0.968 65 G HN 0.467 nan 8.290 nan 0.000 0.481 66 L N 0.121 121.347 121.223 0.005 0.000 2.408 66 L HA 0.185 4.517 4.340 -0.013 0.000 0.215 66 L C 1.593 178.464 176.870 0.003 0.000 1.081 66 L CA 0.379 55.222 54.840 0.006 0.000 0.840 66 L CB 0.308 42.371 42.059 0.007 0.000 1.002 66 L HN 0.526 nan 8.230 nan 0.000 0.468 67 N N -1.145 117.554 118.700 -0.000 0.000 2.458 67 N HA 0.030 4.762 4.740 -0.013 0.000 0.274 67 N C 0.735 176.238 175.510 -0.012 0.000 1.242 67 N CA 0.154 53.200 53.050 -0.007 0.000 0.904 67 N CB 0.328 38.812 38.487 -0.005 0.000 1.206 67 N HN -0.125 nan 8.380 nan 0.000 0.510 68 T N -1.404 113.143 114.554 -0.012 0.000 3.044 68 T HA 0.082 4.425 4.350 -0.013 0.000 0.255 68 T C 0.110 174.793 174.700 -0.028 0.000 1.073 68 T CA 0.487 62.578 62.100 -0.014 0.000 1.125 68 T CB -0.145 68.719 68.868 -0.007 0.000 0.908 68 T HN 0.597 nan 8.240 nan 0.000 0.480 69 N N -0.227 118.449 118.700 -0.039 0.000 2.469 69 N HA 0.355 5.087 4.740 -0.013 0.000 0.286 69 N C 0.877 176.315 175.510 -0.120 0.000 1.275 69 N CA -0.341 52.663 53.050 -0.077 0.000 0.790 69 N CB 0.922 39.371 38.487 -0.064 0.000 1.446 69 N HN -0.099 nan 8.380 nan 0.000 0.501 70 S N -1.529 114.028 115.700 -0.238 0.000 2.447 70 S HA -0.138 4.325 4.470 -0.013 0.000 0.233 70 S C 0.460 174.899 174.600 -0.268 0.000 1.006 70 S CA 0.561 58.591 58.200 -0.284 0.000 0.957 70 S CB -0.648 62.323 63.200 -0.383 0.000 0.773 70 S HN 0.635 nan 8.310 nan 0.000 0.507 71 H N 2.153 121.222 119.070 -0.001 0.000 2.524 71 H HA 0.337 4.885 4.556 -0.013 0.000 0.280 71 H C 0.225 175.552 175.328 -0.002 0.000 1.018 71 H CA -0.037 56.010 56.048 -0.002 0.000 1.165 71 H CB -0.516 29.245 29.762 -0.002 0.000 1.411 71 H HN 0.409 nan 8.280 nan 0.000 0.569 72 N N 1.695 120.425 118.700 0.049 0.000 2.725 72 N HA -0.208 4.525 4.740 -0.013 0.000 0.251 72 N C -0.493 175.042 175.510 0.042 0.000 1.031 72 N CA 0.549 53.619 53.050 0.034 0.000 0.720 72 N CB -1.100 37.406 38.487 0.033 0.000 0.930 72 N HN 0.582 nan 8.380 nan 0.000 0.543 73 Q N 0.143 119.972 119.800 0.047 0.000 2.316 73 Q HA 0.480 4.812 4.340 -0.013 0.000 0.264 73 Q C 0.340 176.352 176.000 0.019 0.000 0.987 73 Q CA -0.705 55.121 55.803 0.038 0.000 0.852 73 Q CB 1.679 30.451 28.738 0.057 0.000 1.287 73 Q HN 0.248 nan 8.270 nan 0.000 0.448 74 L N 2.672 123.900 121.223 0.009 0.000 2.601 74 L HA -0.037 4.296 4.340 -0.013 0.000 0.277 74 L C 0.258 177.124 176.870 -0.007 0.000 1.219 74 L CA 1.057 55.896 54.840 -0.001 0.000 0.915 74 L CB -0.003 42.051 42.059 -0.007 0.000 1.160 74 L HN 0.638 nan 8.230 nan 0.000 0.494 75 E N 3.384 123.579 120.200 -0.007 0.000 2.356 75 E HA 0.403 4.746 4.350 -0.013 0.000 0.275 75 E C -0.966 175.628 176.600 -0.010 0.000 0.904 75 E CA -0.941 55.453 56.400 -0.010 0.000 0.757 75 E CB 1.862 31.561 29.700 -0.001 0.000 1.232 75 E HN 0.396 nan 8.360 nan 0.000 0.442 76 I N 3.959 124.519 120.570 -0.018 0.000 2.587 76 I HA 0.041 4.203 4.170 -0.013 0.000 0.284 76 I C 1.330 177.452 176.117 0.008 0.000 1.134 76 I CA 0.548 61.845 61.300 -0.006 0.000 1.410 76 I CB 0.450 38.434 38.000 -0.027 0.000 1.392 76 I HN 0.498 nan 8.210 nan 0.000 0.545 77 R N 3.131 123.640 120.500 0.015 0.000 2.221 77 R HA 0.231 4.564 4.340 -0.013 0.000 0.195 77 R C -0.181 176.129 176.300 0.016 0.000 0.956 77 R CA 0.455 56.563 56.100 0.013 0.000 1.064 77 R CB 0.425 30.733 30.300 0.013 0.000 1.049 77 R HN 0.582 nan 8.270 nan 0.000 0.534 78 T N 0.465 115.031 114.554 0.020 0.000 2.889 78 T HA 0.460 4.802 4.350 -0.013 0.000 0.315 78 T C -1.593 173.106 174.700 -0.001 0.000 1.291 78 T CA -0.651 61.460 62.100 0.018 0.000 1.028 78 T CB 2.399 71.286 68.868 0.032 0.000 1.235 78 T HN -0.197 nan 8.240 nan 0.000 0.491 79 L N 0.915 122.127 121.223 -0.018 0.000 2.333 79 L HA 0.991 5.324 4.340 -0.013 0.000 0.263 79 L C 0.486 177.311 176.870 -0.075 0.000 1.014 79 L CA 0.102 54.880 54.840 -0.104 0.000 0.820 79 L CB 2.016 44.020 42.059 -0.091 0.000 1.352 79 L HN 1.063 nan 8.230 nan 0.000 0.421 80 G N -0.327 108.377 108.800 -0.161 0.000 2.490 80 G HA2 0.596 4.548 3.960 -0.013 0.000 0.308 80 G HA3 0.596 4.548 3.960 -0.013 0.000 0.308 80 G C -1.724 173.093 174.900 -0.137 0.000 1.286 80 G CA -0.335 44.705 45.100 -0.101 0.000 0.825 80 G HN 0.491 nan 8.290 nan 0.000 0.479 81 S N -1.890 113.756 115.700 -0.091 0.000 2.638 81 S HA 0.934 5.396 4.470 -0.013 0.000 0.302 81 S C 0.038 174.597 174.600 -0.069 0.000 1.096 81 S CA 0.044 58.200 58.200 -0.074 0.000 0.953 81 S CB 1.826 65.005 63.200 -0.034 0.000 1.107 81 S HN 1.548 nan 8.310 nan 0.000 0.503 82 G N -0.232 108.538 108.800 -0.050 0.000 2.682 82 G HA2 0.628 4.580 3.960 -0.013 0.000 0.290 82 G HA3 0.628 4.580 3.960 -0.013 0.000 0.290 82 G C -2.026 172.861 174.900 -0.021 0.000 1.425 82 G CA -0.484 44.593 45.100 -0.038 0.000 0.807 82 G HN 0.633 nan 8.290 nan 0.000 0.482 83 V N 1.071 120.976 119.914 -0.015 0.000 2.483 83 V HA 0.418 4.531 4.120 -0.013 0.000 0.297 83 V C 0.251 176.343 176.094 -0.004 0.000 1.027 83 V CA -0.526 61.769 62.300 -0.009 0.000 0.855 83 V CB 1.074 32.892 31.823 -0.008 0.000 0.995 83 V HN 0.677 nan 8.190 nan 0.000 0.424 87 Q N -0.861 118.943 119.800 0.006 0.000 2.500 87 Q HA 0.036 4.369 4.340 -0.013 0.000 0.213 87 Q C 1.165 177.133 176.000 -0.054 0.000 0.974 87 Q CA 0.637 56.424 55.803 -0.027 0.000 0.918 87 Q CB -0.016 28.711 28.738 -0.017 0.000 0.980 87 Q HN 0.295 nan 8.270 nan 0.000 0.505 88 R N -0.715 119.767 120.500 -0.029 0.000 2.307 88 R HA 0.011 4.343 4.340 -0.013 0.000 0.199 88 R C 1.120 177.239 176.300 -0.301 0.000 1.000 88 R CA 0.641 56.676 56.100 -0.107 0.000 1.023 88 R CB 0.294 30.600 30.300 0.009 0.000 0.908 88 R HN 0.326 nan 8.270 nan 0.000 0.473 89 G N -0.260 108.387 108.800 -0.255 0.000 2.163 89 G HA2 -0.274 3.679 3.960 -0.013 0.000 0.213 89 G HA3 -0.274 3.679 3.960 -0.013 0.000 0.213 89 G C -0.292 174.412 174.900 -0.328 0.000 0.991 89 G CA -0.579 44.318 45.100 -0.337 0.000 0.653 89 G HN 0.296 nan 8.290 nan 0.000 0.518 90 Y N 0.282 120.535 120.300 -0.077 0.000 2.359 90 Y HA 0.616 5.164 4.550 -0.003 0.000 0.334 90 Y C 1.154 177.019 175.900 -0.058 0.000 1.058 90 Y CA -0.335 57.730 58.100 -0.059 0.000 1.244 90 Y CB 0.716 39.151 38.460 -0.042 0.000 1.187 90 Y HN 0.121 nan 8.280 nan 0.000 0.510 91 I N 5.033 125.670 120.570 0.112 0.000 2.509 91 I HA 0.374 4.536 4.170 -0.013 0.000 0.293 91 I C -0.637 175.505 176.117 0.041 0.000 1.020 91 I CA -0.709 60.616 61.300 0.041 0.000 1.088 91 I CB 1.887 39.885 38.000 -0.004 0.000 1.267 91 I HN 0.448 nan 8.210 nan 0.000 0.430 92 I N 4.472 125.053 120.570 0.018 0.000 2.392 92 I HA 0.466 4.628 4.170 -0.013 0.000 0.295 92 I C 0.212 176.319 176.117 -0.016 0.000 0.985 92 I CA -0.025 61.276 61.300 0.002 0.000 1.221 92 I CB 2.026 40.023 38.000 -0.004 0.000 1.366 92 I HN 0.592 nan 8.210 nan 0.000 0.467 93 T N 3.913 118.450 114.554 -0.029 0.000 2.618 93 T HA 0.371 4.713 4.350 -0.013 0.000 0.293 93 T C -1.009 173.649 174.700 -0.070 0.000 1.093 93 T CA -0.726 61.341 62.100 -0.055 0.000 1.061 93 T CB 1.325 70.151 68.868 -0.069 0.000 1.498 93 T HN 0.620 nan 8.240 nan 0.000 0.494 94 N N 1.085 119.707 118.700 -0.130 0.000 2.473 94 N HA 0.333 5.065 4.740 -0.013 0.000 0.291 94 N C 0.908 176.319 175.510 -0.165 0.000 1.083 94 N CA -0.608 52.347 53.050 -0.158 0.000 0.951 94 N CB 1.539 39.816 38.487 -0.349 0.000 1.164 94 N HN 0.550 nan 8.380 nan 0.000 0.480 95 K N 1.489 121.859 120.400 -0.050 0.000 2.063 95 K HA -0.227 4.086 4.320 -0.013 0.000 0.208 95 K C 1.755 178.339 176.600 -0.026 0.000 1.048 95 K CA 1.312 57.592 56.287 -0.011 0.000 0.928 95 K CB -0.102 32.434 32.500 0.059 0.000 0.713 95 K HN 0.730 nan 8.250 nan 0.000 0.442 96 H N -0.745 118.333 119.070 0.014 0.000 2.543 96 H HA -0.042 4.506 4.556 -0.013 0.000 0.286 96 H C 1.542 176.876 175.328 0.009 0.000 1.037 96 H CA 0.962 57.011 56.048 0.002 0.000 1.250 96 H CB -0.053 29.693 29.762 -0.026 0.000 1.373 96 H HN 0.068 nan 8.280 nan 0.000 0.580 97 V N 1.693 121.359 119.914 -0.415 0.000 2.878 97 V HA -0.123 3.989 4.120 -0.013 0.000 0.250 97 V C 2.136 178.174 176.094 -0.093 0.000 1.075 97 V CA 1.328 63.477 62.300 -0.252 0.000 1.096 97 V CB -0.138 31.500 31.823 -0.307 0.000 0.724 97 V HN 0.530 nan 8.190 nan 0.000 0.467 98 I N -3.336 117.191 120.570 -0.072 0.000 4.082 98 I HA 0.338 4.501 4.170 -0.013 0.000 0.337 98 I C 0.520 176.637 176.117 -0.001 0.000 1.352 98 I CA -0.553 60.730 61.300 -0.027 0.000 1.097 98 I CB -0.637 37.348 38.000 -0.025 0.000 1.048 98 I HN -0.052 nan 8.210 nan 0.000 0.393 99 N N 3.403 122.109 118.700 0.010 0.000 2.359 99 N HA -0.100 4.632 4.740 -0.013 0.000 0.261 99 N C 0.098 175.621 175.510 0.022 0.000 1.267 99 N CA 1.074 54.139 53.050 0.025 0.000 0.864 99 N CB -0.049 38.464 38.487 0.044 0.000 1.063 99 N HN 0.300 nan 8.380 nan 0.000 0.474 100 D N -1.199 119.213 120.400 0.020 0.000 2.911 100 D HA -0.202 4.431 4.640 -0.013 0.000 0.227 100 D C -0.159 176.150 176.300 0.016 0.000 1.164 100 D CA 0.842 54.853 54.000 0.017 0.000 0.782 100 D CB -1.096 39.714 40.800 0.017 0.000 1.094 100 D HN 0.626 nan 8.370 nan 0.000 0.425 101 A N 0.209 123.038 122.820 0.015 0.000 2.386 101 A HA 0.238 4.550 4.320 -0.013 0.000 0.248 101 A C 1.133 178.726 177.584 0.015 0.000 1.082 101 A CA 0.067 52.113 52.037 0.016 0.000 0.789 101 A CB 0.619 19.630 19.000 0.017 0.000 1.025 101 A HN 0.009 nan 8.150 nan 0.000 0.490 102 D N -0.636 119.774 120.400 0.015 0.000 2.392 102 D HA 0.090 4.723 4.640 -0.013 0.000 0.206 102 D C 0.197 176.506 176.300 0.016 0.000 1.046 102 D CA 0.811 54.819 54.000 0.014 0.000 0.865 102 D CB 0.572 41.378 40.800 0.011 0.000 0.969 102 D HN 0.637 nan 8.370 nan 0.000 0.509 103 Q N 0.674 120.485 119.800 0.019 0.000 2.327 103 Q HA 0.381 4.713 4.340 -0.013 0.000 0.265 103 Q C -1.801 174.220 176.000 0.035 0.000 0.993 103 Q CA -0.385 55.432 55.803 0.024 0.000 0.885 103 Q CB 2.016 30.764 28.738 0.017 0.000 1.379 103 Q HN -0.039 nan 8.270 nan 0.000 0.408 104 I N 4.521 125.116 120.570 0.042 0.000 2.362 104 I HA 0.430 4.592 4.170 -0.013 0.000 0.289 104 I C -0.452 175.716 176.117 0.084 0.000 0.994 104 I CA -0.757 60.578 61.300 0.057 0.000 1.158 104 I CB 1.364 39.386 38.000 0.038 0.000 1.315 104 I HN 0.458 nan 8.210 nan 0.000 0.451 105 I N 6.865 127.516 120.570 0.136 0.000 2.441 105 I HA 0.460 4.622 4.170 -0.013 0.000 0.295 105 I C -0.197 176.067 176.117 0.245 0.000 0.994 105 I CA -0.815 60.592 61.300 0.178 0.000 1.144 105 I CB 2.012 40.106 38.000 0.156 0.000 1.314 105 I HN 0.143 nan 8.210 nan 0.000 0.445 106 V N 4.761 124.810 119.914 0.224 0.000 2.495 106 V HA 0.747 4.859 4.120 -0.013 0.000 0.298 106 V C 0.054 176.308 176.094 0.268 0.000 1.031 106 V CA -0.583 61.839 62.300 0.203 0.000 0.871 106 V CB 1.819 33.733 31.823 0.152 0.000 0.988 106 V HN 0.891 nan 8.190 nan 0.000 0.432 107 A N 6.159 129.128 122.820 0.249 0.000 2.343 107 A HA 0.873 5.186 4.320 -0.013 0.000 0.316 107 A C -0.850 176.843 177.584 0.181 0.000 1.104 107 A CA -0.556 51.625 52.037 0.240 0.000 0.768 107 A CB 0.955 20.150 19.000 0.325 0.000 1.213 107 A HN 0.751 nan 8.150 nan 0.000 0.456 108 L N 1.589 122.917 121.223 0.175 0.000 2.387 108 L HA 0.316 4.648 4.340 -0.013 0.000 0.266 108 L C 1.123 178.055 176.870 0.104 0.000 1.059 108 L CA -0.915 54.007 54.840 0.137 0.000 0.801 108 L CB 0.908 43.066 42.059 0.164 0.000 1.223 108 L HN 0.764 nan 8.230 nan 0.000 0.456 109 Q N 1.176 121.024 119.800 0.080 0.000 2.226 109 Q HA -0.172 4.160 4.340 -0.013 0.000 0.204 109 Q C 1.074 177.108 176.000 0.057 0.000 0.975 109 Q CA 1.481 57.323 55.803 0.064 0.000 0.866 109 Q CB -0.242 28.526 28.738 0.049 0.000 0.915 109 Q HN 0.775 nan 8.270 nan 0.000 0.440 110 D N -1.589 118.847 120.400 0.061 0.000 2.336 110 D HA 0.082 4.714 4.640 -0.013 0.000 0.229 110 D C 1.110 177.435 176.300 0.042 0.000 1.061 110 D CA 0.827 54.856 54.000 0.049 0.000 0.875 110 D CB -0.050 40.781 40.800 0.052 0.000 0.904 110 D HN 0.249 nan 8.370 nan 0.000 0.525 111 G N -0.178 108.650 108.800 0.047 0.000 2.234 111 G HA2 -0.302 3.650 3.960 -0.013 0.000 0.235 111 G HA3 -0.302 3.650 3.960 -0.013 0.000 0.235 111 G C 0.415 175.316 174.900 0.001 0.000 0.997 111 G CA -0.191 44.925 45.100 0.027 0.000 0.623 111 G HN 0.441 nan 8.290 nan 0.000 0.514 112 R N -0.048 120.454 120.500 0.003 0.000 2.594 112 R HA 0.524 4.857 4.340 -0.013 0.000 0.272 112 R C -0.363 175.865 176.300 -0.120 0.000 1.074 112 R CA 0.100 56.133 56.100 -0.110 0.000 1.105 112 R CB 1.345 31.596 30.300 -0.082 0.000 1.008 112 R HN 0.121 nan 8.270 nan 0.000 0.472 113 V N 4.074 123.782 119.914 -0.342 0.000 2.638 113 V HA 0.485 4.598 4.120 -0.013 0.000 0.306 113 V C -0.968 174.880 176.094 -0.410 0.000 1.052 113 V CA -0.631 61.553 62.300 -0.194 0.000 0.885 113 V CB 1.479 33.244 31.823 -0.097 0.000 0.999 113 V HN 0.540 nan 8.190 nan 0.000 0.424 114 F N 1.463 121.429 119.950 0.028 0.000 2.588 114 F HA 0.555 5.076 4.527 -0.010 0.000 0.314 114 F C 0.128 175.938 175.800 0.017 0.000 1.069 114 F CA -0.772 57.236 58.000 0.013 0.000 0.931 114 F CB 1.922 40.924 39.000 0.003 0.000 1.260 114 F HN 0.505 nan 8.300 nan 0.000 0.465 115 E N 1.437 121.763 120.200 0.209 0.000 2.249 115 E HA 0.721 5.063 4.350 -0.013 0.000 0.280 115 E C -1.299 175.368 176.600 0.112 0.000 1.016 115 E CA -0.631 55.843 56.400 0.123 0.000 0.830 115 E CB 1.398 31.142 29.700 0.073 0.000 1.081 115 E HN 0.732 nan 8.360 nan 0.000 0.395 116 A N 4.474 127.338 122.820 0.074 0.000 2.337 116 A HA 0.568 4.880 4.320 -0.013 0.000 0.331 116 A C -1.276 176.321 177.584 0.021 0.000 1.137 116 A CA -0.796 51.261 52.037 0.033 0.000 0.807 116 A CB 0.930 19.947 19.000 0.028 0.000 1.250 116 A HN 0.554 nan 8.150 nan 0.000 0.468 117 L N 1.540 122.766 121.223 0.004 0.000 2.325 117 L HA 0.431 4.764 4.340 -0.013 0.000 0.278 117 L C 0.001 176.883 176.870 0.020 0.000 1.023 117 L CA -0.366 54.480 54.840 0.011 0.000 0.811 117 L CB 1.272 43.333 42.059 0.004 0.000 1.249 117 L HN 0.694 nan 8.230 nan 0.000 0.431 118 L N 3.192 124.430 121.223 0.025 0.000 2.319 118 L HA 0.157 4.489 4.340 -0.013 0.000 0.280 118 L C 1.015 177.910 176.870 0.042 0.000 1.099 118 L CA -0.017 54.841 54.840 0.030 0.000 0.828 118 L CB 1.702 43.775 42.059 0.023 0.000 1.150 118 L HN 0.606 nan 8.230 nan 0.000 0.442 119 V N 2.992 122.942 119.914 0.060 0.000 3.307 119 V HA 0.538 4.650 4.120 -0.013 0.000 0.253 119 V C 0.529 176.647 176.094 0.041 0.000 1.149 119 V CA 0.985 63.327 62.300 0.069 0.000 1.112 119 V CB 0.389 32.293 31.823 0.136 0.000 0.777 119 V HN 0.870 nan 8.190 nan 0.000 0.464 120 G N -0.250 108.568 108.800 0.030 0.000 2.325 120 G HA2 0.503 4.455 3.960 -0.013 0.000 0.297 120 G HA3 0.503 4.455 3.960 -0.013 0.000 0.297 120 G C -0.960 173.947 174.900 0.012 0.000 1.448 120 G CA 0.020 45.130 45.100 0.017 0.000 0.838 120 G HN 1.230 nan 8.290 nan 0.000 0.579 121 S N -1.054 114.653 115.700 0.011 0.000 2.651 121 S HA 0.819 5.282 4.470 -0.013 0.000 0.279 121 S C -1.874 172.735 174.600 0.015 0.000 1.148 121 S CA -0.725 57.483 58.200 0.014 0.000 0.837 121 S CB 2.726 65.939 63.200 0.021 0.000 1.138 121 S HN 0.932 nan 8.310 nan 0.000 0.478 122 D N -0.393 120.021 120.400 0.023 0.000 2.479 122 D HA 0.517 5.150 4.640 -0.013 0.000 0.246 122 D C 0.525 176.861 176.300 0.060 0.000 1.336 122 D CA -0.397 53.616 54.000 0.023 0.000 0.967 122 D CB 1.654 42.451 40.800 -0.004 0.000 1.275 122 D HN 0.316 nan 8.370 nan 0.000 0.577 123 S N 2.404 118.148 115.700 0.073 0.000 2.370 123 S HA -0.129 4.333 4.470 -0.013 0.000 0.226 123 S C 1.941 176.630 174.600 0.148 0.000 1.033 123 S CA 0.762 59.038 58.200 0.126 0.000 1.011 123 S CB -0.142 63.122 63.200 0.106 0.000 0.852 123 S HN 0.611 nan 8.310 nan 0.000 0.457 124 L N 1.228 122.486 121.223 0.059 0.000 2.261 124 L HA -0.096 4.236 4.340 -0.013 0.000 0.216 124 L C 2.278 179.140 176.870 -0.012 0.000 1.114 124 L CA 1.464 56.301 54.840 -0.005 0.000 0.777 124 L CB -0.947 41.065 42.059 -0.079 0.000 0.910 124 L HN 0.493 nan 8.230 nan 0.000 0.440 125 T N -6.352 108.222 114.554 0.034 0.000 3.040 125 T HA 0.089 4.432 4.350 -0.013 0.000 0.266 125 T C 0.618 175.383 174.700 0.108 0.000 1.005 125 T CA 0.099 62.193 62.100 -0.010 0.000 0.906 125 T CB 0.172 68.984 68.868 -0.093 0.000 1.082 125 T HN 0.173 nan 8.240 nan 0.000 0.531 126 D N 0.717 121.283 120.400 0.276 0.000 2.708 126 D HA -0.149 4.483 4.640 -0.013 0.000 0.236 126 D C -0.644 175.737 176.300 0.135 0.000 1.146 126 D CA 0.485 54.679 54.000 0.323 0.000 0.662 126 D CB -1.739 39.400 40.800 0.566 0.000 1.059 126 D HN 0.611 nan 8.370 nan 0.000 0.428 127 L N -0.573 120.684 121.223 0.058 0.000 2.342 127 L HA 0.869 5.201 4.340 -0.013 0.000 0.271 127 L C 0.436 177.307 176.870 0.002 0.000 1.008 127 L CA -0.691 54.152 54.840 0.005 0.000 0.818 127 L CB 1.894 43.935 42.059 -0.029 0.000 1.296 127 L HN 0.153 nan 8.230 nan 0.000 0.427 128 A N 2.273 125.087 122.820 -0.011 0.000 2.515 128 A HA 0.847 5.160 4.320 -0.013 0.000 0.296 128 A C -1.307 176.276 177.584 -0.002 0.000 1.094 128 A CA -0.506 51.527 52.037 -0.006 0.000 0.718 128 A CB 2.130 21.123 19.000 -0.010 0.000 1.307 128 A HN 0.346 nan 8.150 nan 0.000 0.408 129 V N 2.012 121.934 119.914 0.013 0.000 2.495 129 V HA 0.520 4.632 4.120 -0.013 0.000 0.298 129 V C -0.365 175.770 176.094 0.069 0.000 1.031 129 V CA -0.254 62.071 62.300 0.041 0.000 0.871 129 V CB 1.221 33.064 31.823 0.034 0.000 0.988 129 V HN 0.766 nan 8.190 nan 0.000 0.432 130 L N 3.416 124.686 121.223 0.078 0.000 2.313 130 L HA 0.786 5.118 4.340 -0.013 0.000 0.268 130 L C -0.568 176.338 176.870 0.058 0.000 1.010 130 L CA -1.062 53.810 54.840 0.054 0.000 0.814 130 L CB 1.899 43.968 42.059 0.015 0.000 1.304 130 L HN 0.429 nan 8.230 nan 0.000 0.441 131 K N 2.138 122.521 120.400 -0.028 0.000 2.578 131 K HA 0.560 4.872 4.320 -0.013 0.000 0.250 131 K C -1.138 175.359 176.600 -0.172 0.000 0.955 131 K CA -0.311 55.868 56.287 -0.180 0.000 0.825 131 K CB 1.075 33.463 32.500 -0.187 0.000 1.151 131 K HN 0.546 nan 8.250 nan 0.000 0.432 132 I N -0.290 120.134 120.570 -0.244 0.000 2.707 132 I HA 0.516 4.679 4.170 -0.013 0.000 0.309 132 I C -0.201 175.756 176.117 -0.267 0.000 1.001 132 I CA -0.789 60.370 61.300 -0.236 0.000 1.129 132 I CB 1.922 39.690 38.000 -0.387 0.000 1.308 132 I HN 0.576 nan 8.210 nan 0.000 0.466 133 N N 3.617 122.224 118.700 -0.155 0.000 2.602 133 N HA 0.369 5.102 4.740 -0.013 0.000 0.238 133 N C -0.398 175.049 175.510 -0.104 0.000 1.084 133 N CA -0.415 52.578 53.050 -0.096 0.000 0.952 133 N CB 0.790 39.282 38.487 0.008 0.000 1.244 133 N HN 0.876 nan 8.380 nan 0.000 0.512 134 A N 2.761 125.452 122.820 -0.216 0.000 2.491 134 A HA 0.158 4.471 4.320 -0.013 0.000 0.261 134 A C 0.353 177.929 177.584 -0.013 0.000 1.101 134 A CA 0.191 52.106 52.037 -0.204 0.000 0.772 134 A CB 0.503 19.371 19.000 -0.219 0.000 1.043 134 A HN 0.517 nan 8.150 nan 0.000 0.501 135 T N 1.346 115.969 114.554 0.115 0.000 2.824 135 T HA 0.549 4.891 4.350 -0.013 0.000 0.282 135 T C 0.861 175.624 174.700 0.104 0.000 0.993 135 T CA 0.849 63.011 62.100 0.104 0.000 0.967 135 T CB 0.719 69.664 68.868 0.128 0.000 0.960 135 T HN 2.324 nan 8.240 nan 0.000 0.441 136 G N 2.586 111.421 108.800 0.059 0.000 2.143 136 G HA2 0.218 4.171 3.960 -0.013 0.000 0.248 136 G HA3 0.218 4.171 3.960 -0.013 0.000 0.248 136 G C 0.945 175.871 174.900 0.045 0.000 0.991 136 G CA 0.401 45.532 45.100 0.053 0.000 0.689 136 G HN 2.087 nan 8.290 nan 0.000 0.522 137 G N -1.829 106.988 108.800 0.028 0.000 2.705 137 G HA2 0.233 4.186 3.960 -0.013 0.000 0.686 137 G HA3 0.233 4.186 3.960 -0.013 0.000 0.686 137 G C -0.561 174.349 174.900 0.016 0.000 1.285 137 G CA -0.142 44.966 45.100 0.014 0.000 0.800 137 G HN 1.325 nan 8.290 nan 0.000 0.611 138 L N 2.207 123.425 121.223 -0.008 0.000 2.393 138 L HA 0.665 4.997 4.340 -0.013 0.000 0.260 138 L C -1.974 174.893 176.870 -0.006 0.000 1.002 138 L CA -2.133 52.698 54.840 -0.015 0.000 0.818 138 L CB 2.870 44.883 42.059 -0.077 0.000 1.369 138 L HN 0.551 nan 8.230 nan 0.000 0.412 139 P HA 0.244 nan 4.420 nan 0.000 0.279 139 P C -1.056 176.240 177.300 -0.006 0.000 1.239 139 P CA -0.221 62.882 63.100 0.005 0.000 0.789 139 P CB 1.244 32.953 31.700 0.016 0.000 0.933 140 T N -0.116 114.434 114.554 -0.007 0.000 2.900 140 T HA 0.474 4.817 4.350 -0.013 0.000 0.295 140 T C -0.086 174.606 174.700 -0.014 0.000 1.044 140 T CA -0.952 61.142 62.100 -0.011 0.000 0.995 140 T CB 1.120 69.983 68.868 -0.008 0.000 1.072 140 T HN 0.201 nan 8.240 nan 0.000 0.473 141 I N 2.882 123.441 120.570 -0.018 0.000 2.588 141 I HA 0.358 4.520 4.170 -0.013 0.000 0.283 141 I C -2.326 173.764 176.117 -0.046 0.000 1.119 141 I CA -1.944 59.338 61.300 -0.030 0.000 1.419 141 I CB 0.407 38.387 38.000 -0.033 0.000 1.394 141 I HN 0.507 nan 8.210 nan 0.000 0.562 142 P HA 0.329 nan 4.420 nan 0.000 0.271 142 P C -0.917 176.311 177.300 -0.120 0.000 1.220 142 P CA 0.198 63.255 63.100 -0.072 0.000 0.768 142 P CB 0.414 32.075 31.700 -0.065 0.000 0.848 143 I N 3.020 123.516 120.570 -0.123 0.000 2.647 143 I HA 0.350 4.512 4.170 -0.013 0.000 0.295 143 I C -0.236 175.779 176.117 -0.170 0.000 1.078 143 I CA -0.682 60.500 61.300 -0.196 0.000 1.048 143 I CB 2.432 40.359 38.000 -0.122 0.000 1.239 143 I HN 0.224 nan 8.210 nan 0.000 0.421 144 N N 4.135 122.681 118.700 -0.258 0.000 2.664 144 N HA 0.355 5.088 4.740 -0.013 0.000 0.257 144 N C 0.264 175.742 175.510 -0.053 0.000 1.108 144 N CA -0.253 52.718 53.050 -0.132 0.000 0.822 144 N CB 1.810 40.223 38.487 -0.123 0.000 1.199 144 N HN 0.736 nan 8.380 nan 0.000 0.529 145 A N 2.855 125.718 122.820 0.071 0.000 2.125 145 A HA -0.075 4.237 4.320 -0.013 0.000 0.219 145 A C 1.840 179.539 177.584 0.192 0.000 1.156 145 A CA 1.114 53.294 52.037 0.239 0.000 0.671 145 A CB -0.012 19.079 19.000 0.152 0.000 0.794 145 A HN 0.661 nan 8.150 nan 0.000 0.459 146 R N -1.290 119.273 120.500 0.106 0.000 2.280 146 R HA 0.103 4.435 4.340 -0.013 0.000 0.195 146 R C 0.836 177.183 176.300 0.080 0.000 0.935 146 R CA -0.143 56.003 56.100 0.077 0.000 1.033 146 R CB 0.039 30.363 30.300 0.041 0.000 0.964 146 R HN 0.396 nan 8.270 nan 0.000 0.489 147 R N 1.555 122.110 120.500 0.091 0.000 2.489 147 R HA 0.052 4.384 4.340 -0.013 0.000 0.287 147 R C -0.684 175.669 176.300 0.090 0.000 1.053 147 R CA 0.142 56.276 56.100 0.056 0.000 1.036 147 R CB 0.845 31.140 30.300 -0.009 0.000 0.966 147 R HN -0.127 nan 8.270 nan 0.000 0.432 148 V N 7.848 127.737 119.914 -0.041 0.000 2.350 148 V HA 0.464 4.576 4.120 -0.013 0.000 0.276 148 V C -2.278 173.603 176.094 -0.355 0.000 1.028 148 V CA -2.630 59.586 62.300 -0.141 0.000 0.860 148 V CB 1.420 33.151 31.823 -0.154 0.000 0.990 148 V HN 0.834 nan 8.190 nan 0.000 0.453 149 P HA 0.320 nan 4.420 nan 0.000 0.271 149 P C -1.099 176.054 177.300 -0.245 0.000 1.216 149 P CA 0.209 63.227 63.100 -0.137 0.000 0.771 149 P CB 0.241 31.960 31.700 0.033 0.000 0.864 150 H N 1.580 120.674 119.070 0.041 0.000 2.572 150 H HA 0.362 4.911 4.556 -0.012 0.000 0.359 150 H C 0.466 175.805 175.328 0.019 0.000 1.134 150 H CA -0.828 55.236 56.048 0.027 0.000 1.187 150 H CB 1.144 30.919 29.762 0.022 0.000 1.597 150 H HN 0.310 nan 8.280 nan 0.000 0.524 151 I N 1.436 122.098 120.570 0.153 0.000 2.752 151 I HA -0.017 4.145 4.170 -0.013 0.000 0.289 151 I C 1.382 177.540 176.117 0.068 0.000 1.197 151 I CA 1.523 62.871 61.300 0.080 0.000 1.432 151 I CB 0.333 38.367 38.000 0.057 0.000 1.359 151 I HN 1.025 nan 8.210 nan 0.000 0.571 152 G N 3.918 112.743 108.800 0.042 0.000 2.213 152 G HA2 -0.210 3.743 3.960 -0.013 0.000 0.236 152 G HA3 -0.210 3.743 3.960 -0.013 0.000 0.236 152 G C 0.011 174.932 174.900 0.034 0.000 0.991 152 G CA -0.448 44.670 45.100 0.031 0.000 0.629 152 G HN 0.594 nan 8.290 nan 0.000 0.517 153 D N 0.952 121.382 120.400 0.051 0.000 2.424 153 D HA 0.395 5.028 4.640 -0.013 0.000 0.244 153 D C 1.046 177.340 176.300 -0.010 0.000 1.134 153 D CA -0.008 54.014 54.000 0.038 0.000 0.881 153 D CB 1.629 42.457 40.800 0.045 0.000 1.191 153 D HN 0.176 nan 8.370 nan 0.000 0.445 154 V N 2.557 122.450 119.914 -0.034 0.000 2.740 154 V HA 0.151 4.263 4.120 -0.013 0.000 0.303 154 V C 0.650 176.656 176.094 -0.147 0.000 1.054 154 V CA -0.001 62.227 62.300 -0.120 0.000 1.106 154 V CB 1.494 33.207 31.823 -0.184 0.000 0.957 154 V HN 0.238 nan 8.190 nan 0.000 0.486 155 V N 5.723 125.531 119.914 -0.177 0.000 2.925 155 V HA 0.541 4.653 4.120 -0.013 0.000 0.311 155 V C -0.700 175.292 176.094 -0.170 0.000 1.104 155 V CA -0.591 61.625 62.300 -0.140 0.000 0.954 155 V CB 2.291 34.067 31.823 -0.078 0.000 1.022 155 V HN 0.664 nan 8.190 nan 0.000 0.427 156 L N 3.950 125.093 121.223 -0.133 0.000 2.346 156 L HA 0.821 5.153 4.340 -0.013 0.000 0.276 156 L C -0.000 176.834 176.870 -0.060 0.000 1.006 156 L CA -0.709 54.067 54.840 -0.107 0.000 0.817 156 L CB 1.955 43.960 42.059 -0.089 0.000 1.272 156 L HN 0.712 nan 8.230 nan 0.000 0.421 157 A N 5.014 127.808 122.820 -0.043 0.000 2.260 157 A HA 0.755 5.068 4.320 -0.013 0.000 0.314 157 A C -0.548 177.028 177.584 -0.013 0.000 1.257 157 A CA -0.373 51.649 52.037 -0.024 0.000 0.871 157 A CB 0.357 19.346 19.000 -0.018 0.000 1.166 157 A HN 0.662 nan 8.150 nan 0.000 0.522 158 I N 2.719 123.284 120.570 -0.009 0.000 2.355 158 I HA 0.565 4.728 4.170 -0.013 0.000 0.288 158 I C 0.611 176.730 176.117 0.004 0.000 0.999 158 I CA -0.243 61.057 61.300 -0.001 0.000 1.163 158 I CB 2.051 40.050 38.000 -0.003 0.000 1.316 158 I HN 0.707 nan 8.210 nan 0.000 0.454 159 G N 3.903 112.710 108.800 0.011 0.000 2.620 159 G HA2 0.378 4.331 3.960 -0.013 0.000 0.301 159 G HA3 0.378 4.331 3.960 -0.013 0.000 0.301 159 G C -0.885 174.028 174.900 0.023 0.000 1.347 159 G CA -0.667 44.442 45.100 0.015 0.000 0.971 159 G HN 0.688 nan 8.290 nan 0.000 0.488 160 N N 2.736 121.449 118.700 0.022 0.000 3.170 160 N HA 0.210 4.942 4.740 -0.013 0.000 0.305 160 N C -2.530 173.015 175.510 0.059 0.000 1.499 160 N CA -1.165 51.907 53.050 0.038 0.000 1.110 160 N CB 1.455 39.962 38.487 0.034 0.000 1.390 160 N HN 0.320 nan 8.380 nan 0.000 0.508 161 P HA -0.145 nan 4.420 nan 0.000 0.265 161 P C -0.059 177.329 177.300 0.146 0.000 1.193 161 P CA 0.123 63.282 63.100 0.098 0.000 0.765 161 P CB 0.789 32.537 31.700 0.081 0.000 0.823 162 Y N 3.964 124.287 120.300 0.038 0.000 2.583 162 Y HA -0.107 4.436 4.550 -0.012 0.000 0.293 162 Y C 1.887 177.826 175.900 0.066 0.000 1.157 162 Y CA 1.143 59.289 58.100 0.077 0.000 1.315 162 Y CB -0.359 38.178 38.460 0.128 0.000 1.021 162 Y HN 0.360 nan 8.280 nan 0.000 0.536 163 N N -0.533 118.217 118.700 0.084 0.000 2.373 163 N HA -0.005 4.728 4.740 -0.013 0.000 0.181 163 N C 0.518 176.016 175.510 -0.019 0.000 1.082 163 N CA 0.745 53.802 53.050 0.012 0.000 0.885 163 N CB 0.125 38.645 38.487 0.055 0.000 0.977 163 N HN 0.486 nan 8.380 nan 0.000 0.462 164 L N -0.704 120.516 121.223 -0.005 0.000 3.693 164 L HA 0.312 4.644 4.340 -0.013 0.000 0.357 164 L C 0.463 177.333 176.870 0.001 0.000 1.330 164 L CA -0.061 54.774 54.840 -0.007 0.000 1.046 164 L CB 0.641 42.706 42.059 0.010 0.000 1.407 164 L HN 0.242 nan 8.230 nan 0.000 0.614 165 G N 0.954 109.757 108.800 0.004 0.000 2.782 165 G HA2 -0.288 3.665 3.960 -0.013 0.000 0.228 165 G HA3 -0.288 3.665 3.960 -0.013 0.000 0.228 165 G C -0.459 174.462 174.900 0.035 0.000 1.372 165 G CA -0.407 44.705 45.100 0.021 0.000 0.862 165 G HN 0.231 nan 8.290 nan 0.000 0.547 166 Q N 0.344 120.166 119.800 0.036 0.000 2.289 166 Q HA 0.468 4.800 4.340 -0.013 0.000 0.273 166 Q C 0.905 176.921 176.000 0.027 0.000 1.029 166 Q CA 0.795 56.618 55.803 0.033 0.000 0.896 166 Q CB 0.202 28.959 28.738 0.032 0.000 1.182 166 Q HN 0.999 nan 8.270 nan 0.000 0.385 167 T N 1.495 116.065 114.554 0.026 0.000 2.924 167 T HA 0.756 5.098 4.350 -0.013 0.000 0.291 167 T C -0.350 174.361 174.700 0.019 0.000 1.045 167 T CA -0.909 61.204 62.100 0.023 0.000 1.015 167 T CB 1.194 70.077 68.868 0.025 0.000 1.103 167 T HN 0.431 nan 8.240 nan 0.000 0.496 168 I N 2.166 122.746 120.570 0.018 0.000 2.569 168 I HA 0.537 4.699 4.170 -0.013 0.000 0.290 168 I C -0.067 176.055 176.117 0.010 0.000 1.088 168 I CA -0.640 60.668 61.300 0.012 0.000 1.047 168 I CB 1.775 39.787 38.000 0.020 0.000 1.237 168 I HN 1.103 nan 8.210 nan 0.000 0.421 169 T N 2.410 116.962 114.554 -0.003 0.000 2.896 169 T HA 0.800 5.142 4.350 -0.013 0.000 0.297 169 T C -0.809 173.870 174.700 -0.035 0.000 1.108 169 T CA -0.759 61.336 62.100 -0.008 0.000 1.004 169 T CB 2.620 71.484 68.868 -0.006 0.000 1.159 169 T HN 0.608 nan 8.240 nan 0.000 0.499 170 Q N 0.257 120.031 119.800 -0.044 0.000 2.413 170 Q HA 0.890 5.223 4.340 -0.013 0.000 0.276 170 Q C -0.209 175.744 176.000 -0.079 0.000 1.099 170 Q CA -0.731 55.014 55.803 -0.095 0.000 0.814 170 Q CB 1.875 30.508 28.738 -0.175 0.000 1.379 170 Q HN 1.152 nan 8.270 nan 0.000 0.436 171 G N 0.688 109.427 108.800 -0.102 0.000 2.793 171 G HA2 0.667 4.620 3.960 -0.013 0.000 0.248 171 G HA3 0.667 4.620 3.960 -0.013 0.000 0.248 171 G C -1.278 173.570 174.900 -0.086 0.000 1.198 171 G CA -0.408 44.647 45.100 -0.074 0.000 0.865 171 G HN 1.127 nan 8.290 nan 0.000 0.534 172 I N -2.302 118.232 120.570 -0.060 0.000 3.264 172 I HA 0.663 4.825 4.170 -0.013 0.000 0.315 172 I C -0.838 175.257 176.117 -0.037 0.000 1.154 172 I CA -1.468 59.803 61.300 -0.048 0.000 0.962 172 I CB 2.287 40.271 38.000 -0.027 0.000 1.265 172 I HN 0.379 nan 8.210 nan 0.000 0.463 173 I N 2.373 122.932 120.570 -0.018 0.000 2.452 173 I HA 0.105 4.267 4.170 -0.013 0.000 0.287 173 I C 0.821 176.935 176.117 -0.004 0.000 1.079 173 I CA 0.281 61.577 61.300 -0.006 0.000 1.387 173 I CB 1.423 39.434 38.000 0.018 0.000 1.404 173 I HN 0.693 nan 8.210 nan 0.000 0.522 174 S N 4.851 120.539 115.700 -0.019 0.000 2.439 174 S HA 0.246 4.708 4.470 -0.013 0.000 0.224 174 S C 0.563 175.163 174.600 0.000 0.000 1.029 174 S CA 0.177 58.365 58.200 -0.019 0.000 0.946 174 S CB 0.348 63.520 63.200 -0.048 0.000 0.797 174 S HN 0.777 nan 8.310 nan 0.000 0.504 175 A N 0.889 123.715 122.820 0.011 0.000 2.517 175 A HA 0.554 4.866 4.320 -0.013 0.000 0.297 175 A C 0.745 178.357 177.584 0.046 0.000 1.050 175 A CA -0.398 51.659 52.037 0.033 0.000 0.694 175 A CB 0.662 19.688 19.000 0.042 0.000 1.277 175 A HN 0.128 nan 8.150 nan 0.000 0.400 176 T N -0.334 114.249 114.554 0.048 0.000 2.951 176 T HA 0.428 4.770 4.350 -0.013 0.000 0.268 176 T C 1.332 176.062 174.700 0.051 0.000 1.073 176 T CA 1.125 63.252 62.100 0.045 0.000 1.134 176 T CB -0.647 68.243 68.868 0.036 0.000 0.884 176 T HN 2.680 nan 8.240 nan 0.000 0.479 177 G N 1.434 110.273 108.800 0.065 0.000 2.829 177 G HA2 -0.149 3.803 3.960 -0.013 0.000 0.628 177 G HA3 -0.149 3.803 3.960 -0.013 0.000 0.628 177 G C -0.814 174.111 174.900 0.041 0.000 1.412 177 G CA -0.851 44.299 45.100 0.084 0.000 0.864 177 G HN 0.685 nan 8.290 nan 0.000 0.544 178 R N -0.557 119.969 120.500 0.043 0.000 2.668 178 R HA 0.623 4.955 4.340 -0.013 0.000 0.279 178 R C 1.506 177.795 176.300 -0.019 0.000 0.976 178 R CA -0.295 55.808 56.100 0.004 0.000 0.978 178 R CB 1.211 31.512 30.300 0.002 0.000 1.133 178 R HN 0.737 nan 8.270 nan 0.000 0.484 179 I N -1.969 118.567 120.570 -0.057 0.000 4.018 179 I HA 0.328 4.490 4.170 -0.013 0.000 0.337 179 I C 0.746 176.816 176.117 -0.079 0.000 1.327 179 I CA -0.304 60.940 61.300 -0.093 0.000 1.100 179 I CB 0.497 38.406 38.000 -0.151 0.000 1.025 179 I HN 0.494 nan 8.210 nan 0.000 0.396 180 G N 1.208 109.974 108.800 -0.056 0.000 2.667 180 G HA2 0.240 4.192 3.960 -0.013 0.000 0.250 180 G HA3 0.240 4.192 3.960 -0.013 0.000 0.250 180 G C 0.203 175.069 174.900 -0.057 0.000 1.212 180 G CA -0.457 44.612 45.100 -0.053 0.000 0.874 180 G HN 0.222 nan 8.290 nan 0.000 0.561 181 L N 0.224 121.410 121.223 -0.062 0.000 2.492 181 L HA 0.116 4.449 4.340 -0.013 0.000 0.223 181 L C 1.477 178.282 176.870 -0.108 0.000 1.132 181 L CA 0.128 54.920 54.840 -0.081 0.000 0.850 181 L CB -0.494 41.521 42.059 -0.074 0.000 0.966 181 L HN 0.612 nan 8.230 nan 0.000 0.454 182 N N 1.688 120.338 118.700 -0.083 0.000 2.452 182 N HA 0.074 4.806 4.740 -0.013 0.000 0.266 182 N C -2.316 173.128 175.510 -0.110 0.000 1.175 182 N CA -1.254 51.739 53.050 -0.095 0.000 0.945 182 N CB 0.859 39.328 38.487 -0.029 0.000 1.063 182 N HN 0.013 nan 8.380 nan 0.000 0.472 183 P HA 0.079 nan 4.420 nan 0.000 0.276 183 P C -0.110 177.132 177.300 -0.097 0.000 1.243 183 P CA -0.054 62.952 63.100 -0.157 0.000 0.768 183 P CB 0.981 32.536 31.700 -0.241 0.000 0.856 184 T N -0.709 113.766 114.554 -0.132 0.000 3.087 184 T HA 0.484 4.826 4.350 -0.013 0.000 0.283 184 T C 0.670 175.240 174.700 -0.217 0.000 0.956 184 T CA 0.263 62.288 62.100 -0.126 0.000 0.894 184 T CB -0.322 68.493 68.868 -0.089 0.000 1.160 184 T HN 0.738 nan 8.240 nan 0.000 0.532 185 G N 0.753 109.329 108.800 -0.373 0.000 2.592 185 G HA2 0.260 4.213 3.960 -0.013 0.000 0.684 185 G HA3 0.260 4.213 3.960 -0.013 0.000 0.684 185 G C 0.563 174.939 174.900 -0.873 0.000 1.291 185 G CA 0.141 44.923 45.100 -0.531 0.000 0.891 185 G HN 0.634 nan 8.290 nan 0.000 0.544 186 R N 0.116 120.088 120.500 -0.881 0.000 2.117 186 R HA -0.149 4.183 4.340 -0.013 0.000 0.243 186 R C 2.720 178.752 176.300 -0.446 0.000 1.143 186 R CA 2.895 58.404 56.100 -0.984 0.000 0.968 186 R CB -1.474 28.310 30.300 -0.860 0.000 0.863 186 R HN 1.529 nan 8.270 nan 0.000 0.444 187 Q N 0.362 120.027 119.800 -0.226 0.000 2.368 187 Q HA -0.115 4.217 4.340 -0.013 0.000 0.210 187 Q C 0.194 176.194 176.000 -0.000 0.000 0.982 187 Q CA 1.454 57.245 55.803 -0.019 0.000 0.884 187 Q CB -0.141 28.583 28.738 -0.024 0.000 0.933 187 Q HN 0.634 nan 8.270 nan 0.000 0.460 188 N N -0.354 118.287 118.700 -0.097 0.000 2.214 188 N HA 0.237 4.969 4.740 -0.013 0.000 0.214 188 N C -0.469 175.153 175.510 0.186 0.000 1.132 188 N CA -0.058 52.998 53.050 0.011 0.000 0.856 188 N CB 0.317 38.784 38.487 -0.033 0.000 1.020 188 N HN 0.189 nan 8.380 nan 0.000 0.509 189 F N 0.532 120.513 119.950 0.053 0.000 2.368 189 F HA 0.300 4.818 4.527 -0.014 0.000 0.315 189 F C 1.039 176.924 175.800 0.141 0.000 1.145 189 F CA -1.196 56.856 58.000 0.087 0.000 1.095 189 F CB 1.176 40.269 39.000 0.156 0.000 1.286 189 F HN -0.182 nan 8.300 nan 0.000 0.530 190 L N 1.587 122.989 121.223 0.299 0.000 2.380 190 L HA 0.177 4.509 4.340 -0.013 0.000 0.273 190 L C -0.810 176.153 176.870 0.156 0.000 1.138 190 L CA -0.202 54.739 54.840 0.168 0.000 0.832 190 L CB 0.692 42.807 42.059 0.093 0.000 1.124 190 L HN 0.600 nan 8.230 nan 0.000 0.454 191 Q N 3.379 123.206 119.800 0.046 0.000 2.306 191 Q HA 0.534 4.867 4.340 -0.013 0.000 0.265 191 Q C -0.906 175.027 176.000 -0.112 0.000 1.022 191 Q CA -0.648 55.081 55.803 -0.122 0.000 0.853 191 Q CB 2.372 31.014 28.738 -0.161 0.000 1.327 191 Q HN 0.657 nan 8.270 nan 0.000 0.449 192 T N -0.500 113.951 114.554 -0.172 0.000 2.853 192 T HA 0.180 4.522 4.350 -0.013 0.000 0.311 192 T C -1.033 173.593 174.700 -0.123 0.000 1.307 192 T CA -0.638 61.396 62.100 -0.109 0.000 1.019 192 T CB 1.146 69.972 68.868 -0.071 0.000 1.264 192 T HN 0.726 nan 8.240 nan 0.000 0.497 193 D N 1.323 121.672 120.400 -0.085 0.000 2.342 193 D HA 0.302 4.935 4.640 -0.013 0.000 0.221 193 D C 0.757 177.023 176.300 -0.057 0.000 1.101 193 D CA -0.284 53.672 54.000 -0.073 0.000 0.837 193 D CB -0.179 40.589 40.800 -0.053 0.000 0.938 193 D HN 0.621 nan 8.370 nan 0.000 0.508 194 A N 0.441 123.226 122.820 -0.059 0.000 2.425 194 A HA 0.370 4.682 4.320 -0.013 0.000 0.249 194 A C 0.563 178.125 177.584 -0.037 0.000 1.084 194 A CA -0.411 51.597 52.037 -0.047 0.000 0.781 194 A CB 0.269 19.239 19.000 -0.051 0.000 1.019 194 A HN 0.143 nan 8.150 nan 0.000 0.490 195 S N 1.991 117.677 115.700 -0.023 0.000 2.555 195 S HA 0.198 4.660 4.470 -0.013 0.000 0.293 195 S C 0.010 174.605 174.600 -0.009 0.000 1.248 195 S CA 0.172 58.365 58.200 -0.013 0.000 1.096 195 S CB -0.378 62.821 63.200 -0.002 0.000 0.881 195 S HN 0.427 nan 8.310 nan 0.000 0.498 196 I N 5.645 126.209 120.570 -0.009 0.000 2.362 196 I HA 0.434 4.596 4.170 -0.013 0.000 0.289 196 I C 0.276 176.390 176.117 -0.004 0.000 0.994 196 I CA -0.526 60.774 61.300 -0.000 0.000 1.158 196 I CB 0.929 38.935 38.000 0.010 0.000 1.315 196 I HN 0.687 nan 8.210 nan 0.000 0.451 197 N N 4.532 123.228 118.700 -0.007 0.000 3.418 197 N HA 0.233 4.965 4.740 -0.013 0.000 0.316 197 N C 0.646 176.131 175.510 -0.042 0.000 1.601 197 N CA -0.500 52.534 53.050 -0.026 0.000 0.805 197 N CB 0.803 39.310 38.487 0.034 0.000 1.873 197 N HN 0.334 nan 8.380 nan 0.000 0.615 198 H N -0.560 118.539 119.070 0.048 0.000 2.422 198 H HA -0.004 4.545 4.556 -0.013 0.000 0.298 198 H C 1.287 176.646 175.328 0.052 0.000 1.098 198 H CA 2.039 58.122 56.048 0.059 0.000 1.315 198 H CB -0.208 29.586 29.762 0.053 0.000 1.382 198 H HN 0.757 nan 8.280 nan 0.000 0.523 199 G N -0.482 108.406 108.800 0.146 0.000 3.181 199 G HA2 -0.101 3.851 3.960 -0.013 0.000 0.219 199 G HA3 -0.101 3.851 3.960 -0.013 0.000 0.219 199 G C 1.260 176.193 174.900 0.056 0.000 1.182 199 G CA -0.040 45.118 45.100 0.096 0.000 0.791 199 G HN 0.282 nan 8.290 nan 0.000 0.537 200 N N -0.435 118.291 118.700 0.044 0.000 2.503 200 N HA 0.058 4.790 4.740 -0.013 0.000 0.210 200 N C 0.870 176.390 175.510 0.017 0.000 1.077 200 N CA -0.056 53.008 53.050 0.024 0.000 0.855 200 N CB 0.392 38.889 38.487 0.018 0.000 1.323 200 N HN 0.029 nan 8.380 nan 0.000 0.452 201 S N -0.182 115.532 115.700 0.024 0.000 2.673 201 S HA 0.282 4.745 4.470 -0.013 0.000 0.308 201 S C 1.246 175.845 174.600 -0.002 0.000 1.246 201 S CA 1.191 59.411 58.200 0.033 0.000 1.077 201 S CB -0.371 62.877 63.200 0.079 0.000 0.814 201 S HN 0.639 nan 8.310 nan 0.000 0.503 202 G N 3.167 111.962 108.800 -0.008 0.000 2.195 202 G HA2 -0.187 3.765 3.960 -0.013 0.000 0.246 202 G HA3 -0.187 3.765 3.960 -0.013 0.000 0.246 202 G C 0.533 175.418 174.900 -0.025 0.000 0.984 202 G CA 0.177 45.255 45.100 -0.038 0.000 0.633 202 G HN 1.156 nan 8.290 nan 0.000 0.525 203 G N -0.064 108.729 108.800 -0.012 0.000 2.508 203 G HA2 0.757 4.709 3.960 -0.013 0.000 0.278 203 G HA3 0.757 4.709 3.960 -0.013 0.000 0.278 203 G C 0.301 175.197 174.900 -0.007 0.000 1.389 203 G CA 0.383 45.477 45.100 -0.010 0.000 1.050 203 G HN 1.547 nan 8.290 nan 0.000 0.522 204 A N -1.088 121.728 122.820 -0.008 0.000 2.325 204 A HA 0.691 5.003 4.320 -0.013 0.000 0.333 204 A C -0.690 176.886 177.584 -0.013 0.000 1.155 204 A CA -0.585 51.446 52.037 -0.011 0.000 0.814 204 A CB 1.282 20.271 19.000 -0.018 0.000 1.206 204 A HN 0.568 nan 8.150 nan 0.000 0.482 205 L N 3.423 124.639 121.223 -0.013 0.000 2.298 205 L HA 0.619 4.952 4.340 -0.013 0.000 0.284 205 L C -0.707 176.142 176.870 -0.035 0.000 1.013 205 L CA -0.575 54.253 54.840 -0.019 0.000 0.824 205 L CB 1.311 43.368 42.059 -0.003 0.000 1.221 205 L HN 0.719 nan 8.230 nan 0.000 0.418 206 V N 1.540 121.424 119.914 -0.051 0.000 3.001 206 V HA 0.621 4.733 4.120 -0.013 0.000 0.314 206 V C -0.364 175.686 176.094 -0.074 0.000 1.099 206 V CA -1.024 61.235 62.300 -0.068 0.000 0.989 206 V CB 1.842 33.628 31.823 -0.062 0.000 1.040 206 V HN 0.851 nan 8.190 nan 0.000 0.434 207 N N 1.110 119.764 118.700 -0.076 0.000 2.431 207 N HA 0.234 4.966 4.740 -0.013 0.000 0.289 207 N C 1.192 176.672 175.510 -0.050 0.000 1.277 207 N CA 0.015 53.026 53.050 -0.065 0.000 0.972 207 N CB 0.120 38.578 38.487 -0.049 0.000 1.143 207 N HN 0.960 nan 8.380 nan 0.000 0.578 208 S N -1.472 114.215 115.700 -0.021 0.000 2.547 208 S HA -0.011 4.451 4.470 -0.013 0.000 0.235 208 S C 1.281 175.920 174.600 0.064 0.000 0.980 208 S CA 0.316 58.553 58.200 0.062 0.000 0.941 208 S CB -0.752 62.546 63.200 0.163 0.000 0.763 208 S HN 0.519 nan 8.310 nan 0.000 0.532 209 L N 0.339 121.572 121.223 0.017 0.000 2.585 209 L HA 0.363 4.695 4.340 -0.013 0.000 0.226 209 L C 1.878 178.740 176.870 -0.012 0.000 1.113 209 L CA 0.374 55.217 54.840 0.005 0.000 0.876 209 L CB -0.460 41.593 42.059 -0.012 0.000 1.072 209 L HN 0.571 nan 8.230 nan 0.000 0.468 210 G N 0.480 109.267 108.800 -0.022 0.000 2.175 210 G HA2 -0.238 3.714 3.960 -0.013 0.000 0.244 210 G HA3 -0.238 3.714 3.960 -0.013 0.000 0.244 210 G C 0.036 174.895 174.900 -0.068 0.000 0.982 210 G CA -0.258 44.822 45.100 -0.033 0.000 0.641 210 G HN 0.441 nan 8.290 nan 0.000 0.527 211 E N 0.124 120.267 120.200 -0.096 0.000 2.313 211 E HA 0.557 4.900 4.350 -0.013 0.000 0.276 211 E C 0.758 177.229 176.600 -0.214 0.000 1.031 211 E CA -0.834 55.467 56.400 -0.165 0.000 0.857 211 E CB 1.692 31.273 29.700 -0.198 0.000 1.040 211 E HN 0.259 nan 8.360 nan 0.000 0.408 215 I N 1.645 122.220 120.570 0.009 0.000 2.328 215 I HA 0.242 4.404 4.170 -0.013 0.000 0.287 215 I C 0.143 176.257 176.117 -0.004 0.000 1.012 215 I CA -0.871 60.426 61.300 -0.006 0.000 1.195 215 I CB 0.512 38.497 38.000 -0.025 0.000 1.350 215 I HN 0.474 nan 8.210 nan 0.000 0.464 216 N N 3.635 122.342 118.700 0.012 0.000 2.458 216 N HA 0.136 4.869 4.740 -0.013 0.000 0.258 216 N C 0.089 175.634 175.510 0.058 0.000 1.219 216 N CA 0.351 53.423 53.050 0.037 0.000 0.902 216 N CB 0.710 39.215 38.487 0.029 0.000 1.076 216 N HN 0.544 nan 8.380 nan 0.000 0.455 217 T N 2.351 116.975 114.554 0.116 0.000 2.937 217 T HA 0.185 4.527 4.350 -0.013 0.000 0.297 217 T C -0.420 174.389 174.700 0.182 0.000 0.991 217 T CA -0.720 61.479 62.100 0.165 0.000 0.990 217 T CB 0.408 69.401 68.868 0.208 0.000 0.991 217 T HN 0.322 nan 8.240 nan 0.000 0.440 218 L N 4.796 126.076 121.223 0.096 0.000 2.742 218 L HA 0.132 4.465 4.340 -0.013 0.000 0.275 218 L C 1.158 177.988 176.870 -0.066 0.000 1.141 218 L CA 0.431 55.247 54.840 -0.040 0.000 0.987 218 L CB -0.404 41.502 42.059 -0.256 0.000 1.319 218 L HN 0.995 nan 8.230 nan 0.000 0.478 219 S N 1.989 117.767 115.700 0.129 0.000 2.957 219 S HA -0.217 4.246 4.470 -0.013 0.000 0.639 219 S C -0.433 174.111 174.600 -0.093 0.000 3.016 219 S CA 0.870 59.154 58.200 0.140 0.000 3.207 219 S CB -0.011 63.222 63.200 0.056 0.000 0.330 219 S HN 0.536 nan 8.310 nan 0.000 1.794 220 F N 0.130 119.899 119.950 -0.301 0.000 3.394 220 F HA 0.433 4.954 4.527 -0.011 0.000 0.329 220 F C -0.292 175.286 175.800 -0.371 0.000 1.063 220 F CA 0.604 58.411 58.000 -0.321 0.000 0.832 220 F CB 0.522 39.320 39.000 -0.337 0.000 1.530 220 F HN 1.045 nan 8.300 nan 0.000 0.459 231 G N -1.190 107.608 108.800 -0.003 0.000 2.159 231 G HA2 0.098 4.050 3.960 -0.013 0.000 0.256 231 G HA3 0.098 4.050 3.960 -0.013 0.000 0.256 231 G C 0.168 175.035 174.900 -0.055 0.000 0.977 231 G CA 0.736 45.824 45.100 -0.021 0.000 0.652 231 G HN 1.657 nan 8.290 nan 0.000 0.531 232 I N 0.520 121.039 120.570 -0.085 0.000 2.619 232 I HA 0.753 4.915 4.170 -0.013 0.000 0.292 232 I C 0.396 176.336 176.117 -0.295 0.000 1.100 232 I CA -0.041 61.142 61.300 -0.196 0.000 1.043 232 I CB 1.869 39.727 38.000 -0.237 0.000 1.239 232 I HN 0.343 nan 8.210 nan 0.000 0.420 233 G N 4.901 113.493 108.800 -0.346 0.000 2.568 233 G HA2 0.715 4.668 3.960 -0.013 0.000 0.313 233 G HA3 0.715 4.668 3.960 -0.013 0.000 0.313 233 G C -1.566 173.022 174.900 -0.520 0.000 1.227 233 G CA -0.411 44.519 45.100 -0.283 0.000 0.979 233 G HN 0.335 nan 8.290 nan 0.000 0.486 234 F N -0.473 119.541 119.950 0.107 0.000 2.579 234 F HA 0.815 5.334 4.527 -0.013 0.000 0.324 234 F C 0.472 176.332 175.800 0.100 0.000 1.058 234 F CA -0.680 57.418 58.000 0.163 0.000 0.944 234 F CB 2.688 41.886 39.000 0.330 0.000 1.245 234 F HN 0.713 nan 8.300 nan 0.000 0.477 235 A N 1.187 124.153 122.820 0.243 0.000 2.594 235 A HA 0.780 5.092 4.320 -0.013 0.000 0.295 235 A C -1.655 175.869 177.584 -0.100 0.000 1.071 235 A CA -0.667 51.403 52.037 0.054 0.000 0.685 235 A CB 0.981 20.006 19.000 0.042 0.000 1.285 235 A HN 0.539 nan 8.150 nan 0.000 0.405 236 I N 2.099 122.531 120.570 -0.230 0.000 2.416 236 I HA 0.320 4.483 4.170 -0.013 0.000 0.288 236 I C -2.148 173.895 176.117 -0.125 0.000 1.051 236 I CA -1.632 59.469 61.300 -0.331 0.000 1.375 236 I CB 0.591 38.398 38.000 -0.322 0.000 1.407 236 I HN 0.310 nan 8.210 nan 0.000 0.516 237 P HA -0.058 nan 4.420 nan 0.000 0.265 237 P C 0.744 177.991 177.300 -0.088 0.000 1.187 237 P CA 0.020 63.080 63.100 -0.067 0.000 0.766 237 P CB 0.223 31.853 31.700 -0.117 0.000 0.820 238 F N 2.426 122.343 119.950 -0.055 0.000 2.202 238 F HA -0.252 4.268 4.527 -0.011 0.000 0.301 238 F C 1.575 177.343 175.800 -0.052 0.000 1.082 238 F CA 1.278 59.245 58.000 -0.054 0.000 1.313 238 F CB -1.349 37.623 39.000 -0.046 0.000 1.024 238 F HN 0.209 nan 8.300 nan 0.000 0.495 239 Q N 1.042 120.287 119.800 -0.924 0.000 2.124 239 Q HA -0.063 4.270 4.340 -0.013 0.000 0.202 239 Q C 2.400 178.235 176.000 -0.275 0.000 0.977 239 Q CA 1.683 57.108 55.803 -0.630 0.000 0.850 239 Q CB -0.462 27.883 28.738 -0.656 0.000 0.901 239 Q HN 0.617 nan 8.270 nan 0.000 0.429 240 L N -0.314 120.773 121.223 -0.227 0.000 2.095 240 L HA -0.039 4.293 4.340 -0.013 0.000 0.204 240 L C 2.128 178.931 176.870 -0.110 0.000 1.080 240 L CA 0.969 55.722 54.840 -0.144 0.000 0.759 240 L CB -0.431 41.551 42.059 -0.129 0.000 0.914 240 L HN 0.308 nan 8.230 nan 0.000 0.439 241 A N -0.689 122.074 122.820 -0.096 0.000 1.940 241 A HA -0.235 4.077 4.320 -0.013 0.000 0.219 241 A C 2.204 179.764 177.584 -0.041 0.000 1.176 241 A CA 2.445 54.447 52.037 -0.060 0.000 0.631 241 A CB -0.955 18.031 19.000 -0.023 0.000 0.814 241 A HN 0.448 nan 8.150 nan 0.000 0.446 242 T N -0.261 114.278 114.554 -0.024 0.000 2.708 242 T HA -0.118 4.224 4.350 -0.013 0.000 0.266 242 T C 1.947 176.616 174.700 -0.051 0.000 1.037 242 T CA 1.705 63.795 62.100 -0.017 0.000 1.146 242 T CB -0.184 68.699 68.868 0.025 0.000 0.865 242 T HN 0.556 nan 8.240 nan 0.000 0.435 243 K N 0.300 120.660 120.400 -0.067 0.000 2.057 243 K HA 0.036 4.348 4.320 -0.013 0.000 0.207 243 K C 1.176 177.734 176.600 -0.070 0.000 1.049 243 K CA 0.685 56.931 56.287 -0.069 0.000 0.931 243 K CB -0.252 32.202 32.500 -0.076 0.000 0.714 243 K HN 0.348 nan 8.250 nan 0.000 0.440 247 K N 1.092 121.445 120.400 -0.078 0.000 2.097 247 K HA 0.082 4.394 4.320 -0.013 0.000 0.206 247 K C 2.098 178.663 176.600 -0.057 0.000 1.049 247 K CA 0.832 57.083 56.287 -0.060 0.000 0.933 247 K CB 0.196 32.666 32.500 -0.051 0.000 0.717 247 K HN 0.130 nan 8.250 nan 0.000 0.442 248 L N 0.583 121.766 121.223 -0.067 0.000 2.156 248 L HA -0.116 4.216 4.340 -0.013 0.000 0.208 248 L C 2.220 179.053 176.870 -0.062 0.000 1.095 248 L CA 0.855 55.664 54.840 -0.053 0.000 0.770 248 L CB -0.239 41.791 42.059 -0.048 0.000 0.914 248 L HN 0.166 nan 8.230 nan 0.000 0.439 249 I N -0.867 119.634 120.570 -0.116 0.000 2.233 249 I HA -0.232 3.930 4.170 -0.013 0.000 0.243 249 I C 2.804 178.883 176.117 -0.064 0.000 1.093 249 I CA 0.899 62.121 61.300 -0.130 0.000 1.380 249 I CB -0.222 37.598 38.000 -0.300 0.000 1.067 249 I HN 0.174 nan 8.210 nan 0.000 0.413 250 R N 0.938 121.399 120.500 -0.066 0.000 2.092 250 R HA -0.114 4.219 4.340 -0.013 0.000 0.226 250 R C 0.279 176.567 176.300 -0.020 0.000 1.140 250 R CA 1.482 57.559 56.100 -0.037 0.000 0.910 250 R CB -0.097 30.180 30.300 -0.039 0.000 0.822 250 R HN 0.281 nan 8.270 nan 0.000 0.433 251 D N -2.110 118.277 120.400 -0.021 0.000 2.388 251 D HA 0.144 4.776 4.640 -0.013 0.000 0.254 251 D C 0.273 176.567 176.300 -0.009 0.000 1.111 251 D CA -0.146 53.848 54.000 -0.010 0.000 0.993 251 D CB 1.139 41.933 40.800 -0.010 0.000 1.118 251 D HN 0.445 nan 8.370 nan 0.000 0.502 252 G N -0.255 108.545 108.800 -0.001 0.000 3.448 252 G HA2 0.204 4.156 3.960 -0.013 0.000 0.261 252 G HA3 0.204 4.156 3.960 -0.013 0.000 0.261 252 G C 0.393 175.294 174.900 0.002 0.000 1.173 252 G CA -0.262 44.840 45.100 0.003 0.000 0.835 252 G HN 0.437 nan 8.290 nan 0.000 0.534 253 R N -2.470 118.027 120.500 -0.004 0.000 2.728 253 R HA 0.478 4.811 4.340 -0.013 0.000 0.274 253 R C -2.001 174.292 176.300 -0.012 0.000 1.030 253 R CA -0.866 55.232 56.100 -0.003 0.000 0.876 253 R CB 0.881 31.184 30.300 0.005 0.000 1.259 253 R HN -0.153 nan 8.270 nan 0.000 0.468 254 V N 2.514 122.418 119.914 -0.015 0.000 2.368 254 V HA 0.330 4.443 4.120 -0.013 0.000 0.266 254 V C 0.223 176.305 176.094 -0.020 0.000 1.045 254 V CA -0.433 61.850 62.300 -0.028 0.000 0.899 254 V CB 0.866 32.663 31.823 -0.044 0.000 1.006 254 V HN 0.493 nan 8.190 nan 0.000 0.470 255 I N 6.458 127.020 120.570 -0.014 0.000 2.301 255 I HA 0.414 4.576 4.170 -0.013 0.000 0.292 255 I C 0.519 176.636 176.117 0.000 0.000 1.046 255 I CA -0.107 61.195 61.300 0.004 0.000 1.282 255 I CB 0.559 38.565 38.000 0.009 0.000 1.409 255 I HN 0.519 nan 8.210 nan 0.000 0.484 256 R N 3.942 124.450 120.500 0.013 0.000 2.604 256 R HA 0.567 4.899 4.340 -0.013 0.000 0.287 256 R C 0.124 176.483 176.300 0.098 0.000 0.970 256 R CA -0.789 55.316 56.100 0.008 0.000 0.946 256 R CB 1.767 32.002 30.300 -0.108 0.000 1.127 256 R HN 0.723 nan 8.270 nan 0.000 0.473 257 G N 1.627 110.483 108.800 0.094 0.000 2.339 257 G HA2 0.207 4.159 3.960 -0.013 0.000 0.287 257 G HA3 0.207 4.159 3.960 -0.013 0.000 0.287 257 G C -1.395 173.653 174.900 0.246 0.000 1.163 257 G CA 0.030 45.211 45.100 0.136 0.000 0.872 257 G HN 0.430 nan 8.290 nan 0.000 0.464 258 Y N 2.249 122.615 120.300 0.109 0.000 2.487 258 Y HA 0.649 5.189 4.550 -0.017 0.000 0.337 258 Y C 0.429 176.360 175.900 0.052 0.000 1.076 258 Y CA -1.497 56.675 58.100 0.119 0.000 1.115 258 Y CB 2.056 40.575 38.460 0.099 0.000 1.235 258 Y HN 0.341 nan 8.280 nan 0.000 0.468 259 I N 1.417 121.599 120.570 -0.646 0.000 4.827 259 I HA 0.231 4.394 4.170 -0.013 0.000 0.362 259 I C 0.424 176.118 176.117 -0.705 0.000 1.237 259 I CA 0.427 61.416 61.300 -0.518 0.000 1.366 259 I CB 0.538 38.408 38.000 -0.217 0.000 1.742 259 I HN 0.931 nan 8.210 nan 0.000 0.588 260 G N 3.718 111.776 108.800 -1.236 0.000 2.342 260 G HA2 -0.235 3.717 3.960 -0.013 0.000 0.267 260 G HA3 -0.235 3.717 3.960 -0.013 0.000 0.267 260 G C -0.489 174.262 174.900 -0.248 0.000 0.922 260 G CA 0.679 45.394 45.100 -0.643 0.000 1.342 260 G HN 0.389 nan 8.290 nan 0.000 0.430 261 I N -0.346 120.137 120.570 -0.145 0.000 3.004 261 I HA 0.733 4.896 4.170 -0.013 0.000 0.305 261 I C 0.776 176.878 176.117 -0.026 0.000 1.312 261 I CA -0.597 60.659 61.300 -0.074 0.000 0.992 261 I CB 2.202 40.155 38.000 -0.078 0.000 1.282 261 I HN 0.497 nan 8.210 nan 0.000 0.449 262 G N 0.784 109.573 108.800 -0.017 0.000 3.247 262 G HA2 0.872 4.825 3.960 -0.013 0.000 0.199 262 G HA3 0.872 4.825 3.960 -0.013 0.000 0.199 262 G C -0.321 174.574 174.900 -0.007 0.000 1.172 262 G CA -0.440 44.658 45.100 -0.003 0.000 0.844 262 G HN 1.230 nan 8.290 nan 0.000 0.619 263 G N -2.927 105.870 108.800 -0.004 0.000 2.396 263 G HA2 0.649 4.601 3.960 -0.013 0.000 0.254 263 G HA3 0.649 4.601 3.960 -0.013 0.000 0.254 263 G C -0.405 174.493 174.900 -0.004 0.000 1.248 263 G CA 0.938 46.034 45.100 -0.006 0.000 1.033 263 G HN 2.481 nan 8.290 nan 0.000 0.502 282 I N 0.967 121.533 120.570 -0.008 0.000 2.389 282 I HA 0.598 4.760 4.170 -0.013 0.000 0.288 282 I C -0.605 175.506 176.117 -0.009 0.000 0.999 282 I CA -1.016 60.279 61.300 -0.008 0.000 1.129 282 I CB 1.555 39.549 38.000 -0.009 0.000 1.288 282 I HN 0.265 nan 8.210 nan 0.000 0.444 283 V N 8.159 128.068 119.914 -0.008 0.000 2.427 283 V HA 0.068 4.180 4.120 -0.013 0.000 0.268 283 V C 0.483 176.571 176.094 -0.010 0.000 1.046 283 V CA -0.449 61.846 62.300 -0.009 0.000 0.970 283 V CB 1.141 32.960 31.823 -0.007 0.000 1.001 283 V HN 0.514 nan 8.190 nan 0.000 0.476 284 V N 6.371 126.277 119.914 -0.013 0.000 2.356 284 V HA -0.025 4.087 4.120 -0.013 0.000 0.244 284 V C 1.470 177.556 176.094 -0.013 0.000 1.120 284 V CA 0.392 62.683 62.300 -0.015 0.000 1.181 284 V CB -0.828 30.983 31.823 -0.019 0.000 1.244 284 V HN 0.944 nan 8.190 nan 0.000 0.487 285 N N 3.085 121.779 118.700 -0.010 0.000 2.022 285 N HA -0.125 4.607 4.740 -0.013 0.000 0.195 285 N C 1.014 176.518 175.510 -0.008 0.000 1.063 285 N CA 1.380 54.425 53.050 -0.008 0.000 0.851 285 N CB 0.220 38.704 38.487 -0.005 0.000 1.050 285 N HN 0.636 nan 8.380 nan 0.000 0.425 286 E N -0.659 119.536 120.200 -0.008 0.000 2.220 286 E HA 0.441 4.783 4.350 -0.013 0.000 0.256 286 E C -1.428 175.164 176.600 -0.014 0.000 0.881 286 E CA -0.295 56.100 56.400 -0.008 0.000 0.766 286 E CB 1.174 30.873 29.700 -0.003 0.000 1.187 286 E HN 0.170 nan 8.360 nan 0.000 0.419 287 V N 2.084 121.986 119.914 -0.020 0.000 2.656 287 V HA 0.505 4.617 4.120 -0.013 0.000 0.312 287 V C 0.502 176.577 176.094 -0.032 0.000 1.181 287 V CA 0.487 62.767 62.300 -0.034 0.000 1.250 287 V CB 0.666 32.464 31.823 -0.041 0.000 1.468 287 V HN 0.533 nan 8.190 nan 0.000 0.651 288 S N 0.939 116.627 115.700 -0.020 0.000 2.711 288 S HA 0.553 5.016 4.470 -0.013 0.000 0.247 288 S C -0.654 173.943 174.600 -0.005 0.000 1.079 288 S CA -0.430 57.761 58.200 -0.015 0.000 1.050 288 S CB -0.034 63.161 63.200 -0.010 0.000 0.885 288 S HN 0.436 nan 8.310 nan 0.000 0.498 289 P HA 0.065 nan 4.420 nan 0.000 0.231 289 P C 0.236 177.554 177.300 0.030 0.000 1.158 289 P CA 1.203 64.322 63.100 0.032 0.000 0.763 289 P CB 0.046 31.796 31.700 0.084 0.000 0.805 290 D N -3.446 116.958 120.400 0.006 0.000 3.006 290 D HA -0.141 4.492 4.640 -0.013 0.000 0.205 290 D C 0.931 177.238 176.300 0.013 0.000 1.075 290 D CA 1.190 55.193 54.000 0.005 0.000 1.000 290 D CB -1.495 39.311 40.800 0.010 0.000 1.097 290 D HN 0.214 nan 8.370 nan 0.000 0.426 291 G N 0.201 109.009 108.800 0.014 0.000 2.711 291 G HA2 0.235 4.187 3.960 -0.013 0.000 0.186 291 G HA3 0.235 4.187 3.960 -0.013 0.000 0.186 291 G C -0.847 174.036 174.900 -0.029 0.000 1.635 291 G CA 0.747 45.861 45.100 0.025 0.000 1.065 291 G HN 0.282 nan 8.290 nan 0.000 0.545 292 P HA 0.011 nan 4.420 nan 0.000 0.218 292 P C 1.840 179.096 177.300 -0.072 0.000 1.152 292 P CA 1.856 64.919 63.100 -0.062 0.000 0.826 292 P CB -0.067 31.591 31.700 -0.069 0.000 0.790 293 A N 0.254 123.007 122.820 -0.111 0.000 2.131 293 A HA -0.015 4.297 4.320 -0.013 0.000 0.220 293 A C 2.341 179.889 177.584 -0.059 0.000 1.158 293 A CA 1.901 53.884 52.037 -0.089 0.000 0.665 293 A CB -1.233 17.698 19.000 -0.114 0.000 0.795 293 A HN 0.283 nan 8.150 nan 0.000 0.460 294 A N 0.211 123.001 122.820 -0.050 0.000 1.871 294 A HA 0.008 4.320 4.320 -0.013 0.000 0.211 294 A C 1.221 178.791 177.584 -0.024 0.000 1.207 294 A CA 0.638 52.656 52.037 -0.032 0.000 0.620 294 A CB -0.352 18.634 19.000 -0.024 0.000 0.860 294 A HN 0.457 nan 8.150 nan 0.000 0.450 295 N N 1.302 119.990 118.700 -0.021 0.000 2.938 295 N HA 0.354 5.086 4.740 -0.013 0.000 0.286 295 N C -0.037 175.463 175.510 -0.016 0.000 1.316 295 N CA 0.935 53.977 53.050 -0.015 0.000 1.063 295 N CB -0.318 38.164 38.487 -0.009 0.000 1.388 295 N HN 0.597 nan 8.380 nan 0.000 0.545 296 A N -1.353 121.456 122.820 -0.020 0.000 2.438 296 A HA 0.597 4.909 4.320 -0.013 0.000 0.301 296 A C -0.288 177.284 177.584 -0.020 0.000 1.101 296 A CA -0.503 51.522 52.037 -0.019 0.000 0.621 296 A CB -0.151 18.836 19.000 -0.023 0.000 1.350 296 A HN 0.106 nan 8.150 nan 0.000 0.496 297 G N -0.437 108.352 108.800 -0.018 0.000 2.588 297 G HA2 0.637 4.590 3.960 -0.013 0.000 0.297 297 G HA3 0.637 4.590 3.960 -0.013 0.000 0.297 297 G C -0.199 174.688 174.900 -0.021 0.000 0.874 297 G CA 0.973 46.063 45.100 -0.018 0.000 1.607 297 G HN 2.244 nan 8.290 nan 0.000 0.486 298 I N 1.193 121.750 120.570 -0.022 0.000 2.724 298 I HA 0.550 4.712 4.170 -0.013 0.000 0.284 298 I C -0.576 175.527 176.117 -0.023 0.000 1.388 298 I CA -1.201 60.084 61.300 -0.025 0.000 1.081 298 I CB 1.186 39.165 38.000 -0.034 0.000 1.368 298 I HN 0.415 nan 8.210 nan 0.000 0.429 299 Q N 2.603 122.392 119.800 -0.019 0.000 2.212 299 Q HA 0.569 4.901 4.340 -0.013 0.000 0.238 299 Q C 0.915 176.905 176.000 -0.018 0.000 0.955 299 Q CA -0.336 55.457 55.803 -0.017 0.000 0.906 299 Q CB 2.876 31.606 28.738 -0.013 0.000 1.215 299 Q HN 1.181 nan 8.270 nan 0.000 0.478 300 V N 1.904 121.809 119.914 -0.015 0.000 3.544 300 V HA 0.016 4.128 4.120 -0.013 0.000 0.304 300 V C -0.233 175.853 176.094 -0.012 0.000 1.256 300 V CA 0.907 63.199 62.300 -0.014 0.000 1.232 300 V CB -1.113 30.703 31.823 -0.012 0.000 1.065 300 V HN 0.744 nan 8.190 nan 0.000 0.423 301 N N 0.954 119.646 118.700 -0.012 0.000 2.776 301 N HA 0.111 4.844 4.740 -0.013 0.000 0.215 301 N C -1.045 174.459 175.510 -0.010 0.000 1.347 301 N CA -0.015 53.029 53.050 -0.010 0.000 1.323 301 N CB 0.525 39.007 38.487 -0.008 0.000 1.547 301 N HN 0.635 nan 8.380 nan 0.000 0.582 302 D N -0.616 119.777 120.400 -0.012 0.000 2.801 302 D HA 0.378 5.011 4.640 -0.013 0.000 0.277 302 D C -0.787 175.506 176.300 -0.012 0.000 1.125 302 D CA -0.602 53.391 54.000 -0.011 0.000 1.102 302 D CB 1.443 42.236 40.800 -0.012 0.000 1.400 302 D HN 0.098 nan 8.370 nan 0.000 0.601 303 L N 0.797 122.013 121.223 -0.011 0.000 2.372 303 L HA 0.364 4.696 4.340 -0.013 0.000 0.274 303 L C -0.871 175.991 176.870 -0.012 0.000 0.988 303 L CA -0.829 54.004 54.840 -0.011 0.000 0.833 303 L CB 0.983 43.036 42.059 -0.009 0.000 1.236 303 L HN 0.261 nan 8.230 nan 0.000 0.410 304 I N 4.921 125.483 120.570 -0.014 0.000 2.823 304 I HA 0.118 4.280 4.170 -0.013 0.000 0.290 304 I C 0.705 176.815 176.117 -0.012 0.000 1.091 304 I CA -0.093 61.198 61.300 -0.015 0.000 1.365 304 I CB 1.281 39.270 38.000 -0.018 0.000 1.427 304 I HN 0.679 nan 8.210 nan 0.000 0.583 305 I N 1.669 122.232 120.570 -0.012 0.000 3.809 305 I HA 0.004 4.166 4.170 -0.013 0.000 0.245 305 I C 0.985 177.096 176.117 -0.010 0.000 1.119 305 I CA 0.670 61.964 61.300 -0.010 0.000 1.597 305 I CB -0.648 37.346 38.000 -0.009 0.000 1.605 305 I HN 0.584 nan 8.210 nan 0.000 0.441 306 S N 1.982 117.676 115.700 -0.010 0.000 2.430 306 S HA 0.319 4.781 4.470 -0.013 0.000 0.289 306 S C 1.051 175.644 174.600 -0.012 0.000 1.143 306 S CA -0.524 57.670 58.200 -0.010 0.000 1.067 306 S CB 1.504 64.699 63.200 -0.009 0.000 0.964 306 S HN 0.095 nan 8.310 nan 0.000 0.485 307 V N 2.583 122.490 119.914 -0.011 0.000 2.392 307 V HA -0.126 3.986 4.120 -0.013 0.000 0.249 307 V C 1.834 177.921 176.094 -0.013 0.000 1.059 307 V CA 2.338 64.630 62.300 -0.013 0.000 1.051 307 V CB -0.828 30.988 31.823 -0.011 0.000 0.658 307 V HN 1.054 nan 8.190 nan 0.000 0.455 308 D N -3.101 117.292 120.400 -0.010 0.000 2.435 308 D HA 0.013 4.645 4.640 -0.013 0.000 0.159 308 D C 0.783 177.079 176.300 -0.008 0.000 1.452 308 D CA 0.226 54.221 54.000 -0.009 0.000 1.417 308 D CB 0.256 41.051 40.800 -0.008 0.000 2.058 308 D HN 0.302 nan 8.370 nan 0.000 0.311 309 N N -0.057 118.638 118.700 -0.007 0.000 2.081 309 N HA 0.137 4.869 4.740 -0.013 0.000 0.230 309 N C -0.929 174.577 175.510 -0.006 0.000 1.351 309 N CA 0.061 53.108 53.050 -0.006 0.000 0.840 309 N CB 2.054 40.538 38.487 -0.006 0.000 1.189 309 N HN -0.027 nan 8.380 nan 0.000 0.503 310 K N 0.888 121.284 120.400 -0.007 0.000 2.464 310 K HA 0.540 4.852 4.320 -0.013 0.000 0.253 310 K C -2.663 173.933 176.600 -0.007 0.000 0.933 310 K CA -1.862 54.421 56.287 -0.006 0.000 0.801 310 K CB 1.829 34.325 32.500 -0.006 0.000 1.271 310 K HN -0.224 nan 8.250 nan 0.000 0.430 311 P HA -0.108 nan 4.420 nan 0.000 0.267 311 P C -1.050 176.246 177.300 -0.007 0.000 1.175 311 P CA 0.351 63.447 63.100 -0.006 0.000 0.763 311 P CB 0.446 32.143 31.700 -0.005 0.000 0.795 312 A N 3.493 126.308 122.820 -0.007 0.000 3.232 312 A HA 0.258 4.570 4.320 -0.013 0.000 0.312 312 A C 1.321 178.901 177.584 -0.007 0.000 1.185 312 A CA -0.484 51.548 52.037 -0.008 0.000 1.011 312 A CB -1.042 17.952 19.000 -0.010 0.000 1.096 312 A HN 0.494 nan 8.150 nan 0.000 0.543 313 I N 0.612 121.178 120.570 -0.006 0.000 2.053 313 I HA -0.248 3.915 4.170 -0.013 0.000 0.227 313 I C 1.684 177.798 176.117 -0.005 0.000 1.017 313 I CA 1.817 63.114 61.300 -0.005 0.000 1.315 313 I CB -0.405 37.592 38.000 -0.004 0.000 1.036 313 I HN 0.622 nan 8.210 nan 0.000 0.386 314 S N 0.067 115.764 115.700 -0.005 0.000 2.651 314 S HA 0.631 5.094 4.470 -0.013 0.000 0.291 314 S C 0.626 175.223 174.600 -0.005 0.000 1.141 314 S CA -0.332 57.865 58.200 -0.004 0.000 1.027 314 S CB 1.886 65.084 63.200 -0.003 0.000 1.043 314 S HN 0.339 nan 8.310 nan 0.000 0.530 315 A N 1.248 124.065 122.820 -0.004 0.000 1.877 315 A HA 0.060 4.372 4.320 -0.013 0.000 0.216 315 A C 2.043 179.627 177.584 -0.001 0.000 1.186 315 A CA 1.181 53.216 52.037 -0.003 0.000 0.620 315 A CB -1.204 17.795 19.000 -0.002 0.000 0.822 315 A HN 0.835 nan 8.150 nan 0.000 0.443 316 L N -0.834 120.388 121.223 -0.002 0.000 1.989 316 L HA -0.211 4.121 4.340 -0.013 0.000 0.211 316 L C 2.526 179.393 176.870 -0.005 0.000 1.071 316 L CA 1.932 56.770 54.840 -0.003 0.000 0.749 316 L CB -0.462 41.594 42.059 -0.006 0.000 0.890 316 L HN 0.543 nan 8.230 nan 0.000 0.431 317 E N -0.865 119.331 120.200 -0.006 0.000 2.526 317 E HA -0.055 4.287 4.350 -0.013 0.000 0.198 317 E C 0.183 176.778 176.600 -0.008 0.000 1.091 317 E CA 0.118 56.513 56.400 -0.008 0.000 0.880 317 E CB 0.205 29.901 29.700 -0.008 0.000 0.873 317 E HN 0.343 nan 8.360 nan 0.000 0.527 321 Q N 0.937 120.732 119.800 -0.008 0.000 2.084 321 Q HA -0.041 4.292 4.340 -0.013 0.000 0.202 321 Q C 2.147 178.147 176.000 -0.000 0.000 0.978 321 Q CA 1.516 57.315 55.803 -0.007 0.000 0.844 321 Q CB 0.210 28.944 28.738 -0.007 0.000 0.898 321 Q HN 0.108 nan 8.270 nan 0.000 0.426 322 V N 1.049 120.967 119.914 0.006 0.000 2.343 322 V HA -0.284 3.828 4.120 -0.013 0.000 0.247 322 V C 2.264 178.379 176.094 0.034 0.000 1.051 322 V CA 1.748 64.059 62.300 0.018 0.000 1.036 322 V CB -0.996 30.839 31.823 0.020 0.000 0.654 322 V HN 0.423 nan 8.190 nan 0.000 0.451 323 A N -0.254 122.584 122.820 0.029 0.000 1.940 323 A HA -0.261 4.051 4.320 -0.013 0.000 0.219 323 A C 2.154 179.740 177.584 0.004 0.000 1.176 323 A CA 2.092 54.140 52.037 0.019 0.000 0.631 323 A CB -0.458 18.528 19.000 -0.022 0.000 0.814 323 A HN 0.521 nan 8.150 nan 0.000 0.446 324 E N -0.531 119.667 120.200 -0.004 0.000 2.358 324 E HA 0.020 4.362 4.350 -0.013 0.000 0.195 324 E C 0.196 176.796 176.600 0.000 0.000 1.010 324 E CA -0.025 56.370 56.400 -0.009 0.000 0.856 324 E CB -0.117 29.574 29.700 -0.015 0.000 0.795 324 E HN 0.447 nan 8.360 nan 0.000 0.504 325 I N 2.248 122.824 120.570 0.010 0.000 2.533 325 I HA 0.049 4.211 4.170 -0.013 0.000 0.284 325 I C 0.672 176.801 176.117 0.021 0.000 1.109 325 I CA 0.127 61.435 61.300 0.013 0.000 1.412 325 I CB 0.485 38.494 38.000 0.014 0.000 1.396 325 I HN 0.002 nan 8.210 nan 0.000 0.543 326 R N 7.079 127.588 120.500 0.015 0.000 2.442 326 R HA 0.194 4.526 4.340 -0.013 0.000 0.291 326 R C -2.145 174.170 176.300 0.025 0.000 1.069 326 R CA -1.371 54.740 56.100 0.018 0.000 1.022 326 R CB 0.310 30.617 30.300 0.011 0.000 0.976 326 R HN 0.323 nan 8.270 nan 0.000 0.443 327 P HA -0.089 nan 4.420 nan 0.000 0.263 327 P C 0.493 177.810 177.300 0.028 0.000 1.175 327 P CA 1.043 64.167 63.100 0.040 0.000 0.761 327 P CB 0.598 32.326 31.700 0.046 0.000 0.794 328 G N 1.285 110.101 108.800 0.026 0.000 2.232 328 G HA2 -0.221 3.731 3.960 -0.013 0.000 0.226 328 G HA3 -0.221 3.731 3.960 -0.013 0.000 0.226 328 G C 0.371 175.279 174.900 0.013 0.000 0.996 328 G CA -0.099 45.012 45.100 0.018 0.000 0.626 328 G HN 0.583 nan 8.290 nan 0.000 0.509 329 S N -0.031 115.678 115.700 0.013 0.000 2.564 329 S HA 0.519 4.982 4.470 -0.013 0.000 0.278 329 S C 0.336 174.939 174.600 0.005 0.000 1.333 329 S CA -0.085 58.120 58.200 0.008 0.000 1.048 329 S CB 2.073 65.278 63.200 0.008 0.000 0.900 329 S HN 0.713 nan 8.310 nan 0.000 0.505 330 V N 4.993 124.908 119.914 0.002 0.000 2.384 330 V HA 0.523 4.636 4.120 -0.013 0.000 0.287 330 V C 0.055 176.147 176.094 -0.004 0.000 1.020 330 V CA -0.588 61.711 62.300 -0.002 0.000 0.850 330 V CB 0.727 32.549 31.823 -0.002 0.000 0.987 330 V HN 0.789 nan 8.190 nan 0.000 0.436 331 I N 3.397 123.962 120.570 -0.007 0.000 2.892 331 I HA 0.765 4.927 4.170 -0.013 0.000 0.306 331 I C -2.722 173.388 176.117 -0.011 0.000 1.078 331 I CA -2.717 58.578 61.300 -0.008 0.000 1.032 331 I CB 2.919 40.914 38.000 -0.009 0.000 1.229 331 I HN 0.372 nan 8.210 nan 0.000 0.435 332 P HA 0.200 nan 4.420 nan 0.000 0.288 332 P C -0.705 176.587 177.300 -0.013 0.000 1.363 332 P CA -0.201 62.892 63.100 -0.011 0.000 0.837 332 P CB 1.292 32.987 31.700 -0.009 0.000 0.981 333 V N 5.402 125.306 119.914 -0.016 0.000 2.385 333 V HA 0.017 4.129 4.120 -0.013 0.000 0.269 333 V C 1.991 178.076 176.094 -0.016 0.000 1.043 333 V CA -0.253 62.036 62.300 -0.018 0.000 0.906 333 V CB 1.124 32.932 31.823 -0.024 0.000 0.995 333 V HN 0.292 nan 8.190 nan 0.000 0.467 334 V N 5.364 125.270 119.914 -0.014 0.000 2.250 334 V HA -0.169 3.943 4.120 -0.013 0.000 0.240 334 V C 1.090 177.177 176.094 -0.013 0.000 1.025 334 V CA 2.759 65.052 62.300 -0.012 0.000 0.999 334 V CB -0.371 31.446 31.823 -0.011 0.000 0.646 334 V HN 0.798 nan 8.190 nan 0.000 0.470 342 L N 1.141 122.360 121.223 -0.008 0.000 2.385 342 L HA 0.939 5.271 4.340 -0.013 0.000 0.285 342 L C 1.104 177.969 176.870 -0.009 0.000 1.125 342 L CA 0.159 54.994 54.840 -0.008 0.000 0.890 342 L CB -0.495 41.559 42.059 -0.008 0.000 1.251 342 L HN 1.239 nan 8.230 nan 0.000 0.445 343 T N 2.041 116.590 114.554 -0.008 0.000 2.708 343 T HA 0.578 4.920 4.350 -0.013 0.000 0.257 343 T C 0.210 174.904 174.700 -0.010 0.000 1.002 343 T CA 0.799 62.894 62.100 -0.009 0.000 1.269 343 T CB -1.050 67.813 68.868 -0.008 0.000 0.966 343 T HN 2.245 nan 8.240 nan 0.000 0.534 344 L N 4.565 125.781 121.223 -0.012 0.000 2.262 344 L HA 0.736 5.068 4.340 -0.013 0.000 0.288 344 L C 0.425 177.286 176.870 -0.014 0.000 1.035 344 L CA -1.328 53.504 54.840 -0.013 0.000 0.820 344 L CB 0.322 42.372 42.059 -0.015 0.000 1.204 344 L HN 1.000 nan 8.230 nan 0.000 0.424 345 Q N 2.339 122.131 119.800 -0.012 0.000 2.293 345 Q HA 0.752 5.085 4.340 -0.013 0.000 0.251 345 Q C -1.063 174.929 176.000 -0.015 0.000 0.930 345 Q CA -0.452 55.343 55.803 -0.013 0.000 0.893 345 Q CB 1.720 30.453 28.738 -0.009 0.000 1.215 345 Q HN 0.585 nan 8.270 nan 0.000 0.425 346 V N 1.561 121.465 119.914 -0.017 0.000 2.925 346 V HA 0.476 4.588 4.120 -0.013 0.000 0.311 346 V C -0.292 175.793 176.094 -0.015 0.000 1.104 346 V CA -0.774 61.514 62.300 -0.020 0.000 0.954 346 V CB 2.121 33.925 31.823 -0.032 0.000 1.022 346 V HN 0.995 nan 8.190 nan 0.000 0.427 347 T N 0.985 115.533 114.554 -0.011 0.000 2.744 347 T HA 0.711 5.054 4.350 -0.013 0.000 0.291 347 T C -0.449 174.252 174.700 0.001 0.000 0.957 347 T CA -0.406 61.693 62.100 -0.002 0.000 1.002 347 T CB 0.680 69.550 68.868 0.004 0.000 0.919 347 T HN 0.256 nan 8.240 nan 0.000 0.468 348 I N 3.225 123.800 120.570 0.009 0.000 2.634 348 I HA 0.200 4.363 4.170 -0.013 0.000 0.284 348 I C 0.949 177.099 176.117 0.055 0.000 1.124 348 I CA 0.362 61.676 61.300 0.024 0.000 1.417 348 I CB 0.615 38.633 38.000 0.031 0.000 1.396 348 I HN 0.711 nan 8.210 nan 0.000 0.571 349 Q N 3.225 123.084 119.800 0.099 0.000 2.293 349 Q HA 0.412 4.744 4.340 -0.013 0.000 0.216 349 Q C -0.513 175.586 176.000 0.164 0.000 1.003 349 Q CA -0.896 54.985 55.803 0.130 0.000 0.995 349 Q CB 1.091 29.933 28.738 0.175 0.000 1.172 349 Q HN 0.510 nan 8.270 nan 0.000 0.518 350 E N 0.921 121.197 120.200 0.127 0.000 2.055 350 E HA 0.082 4.425 4.350 -0.013 0.000 0.274 350 E C -1.349 175.311 176.600 0.100 0.000 0.949 350 E CA -0.435 56.035 56.400 0.117 0.000 0.775 350 E CB 0.395 30.137 29.700 0.069 0.000 1.097 350 E HN 0.456 nan 8.360 nan 0.000 0.404 351 Y N 5.976 126.264 120.300 -0.020 0.000 3.084 351 Y HA -0.212 4.331 4.550 -0.011 0.000 0.375 351 Y C -1.776 173.976 175.900 -0.247 0.000 1.192 351 Y CA -0.265 57.700 58.100 -0.223 0.000 1.588 351 Y CB 0.225 38.607 38.460 -0.130 0.000 1.065 351 Y HN 0.489 nan 8.280 nan 0.000 0.585 352 P HA 0.032 nan 4.420 nan 0.000 0.267 352 P C -0.390 176.798 177.300 -0.186 0.000 1.195 352 P CA 0.425 63.280 63.100 -0.407 0.000 0.773 352 P CB 0.458 31.830 31.700 -0.547 0.000 0.837 353 A N 0.000 122.761 122.820 -0.098 0.000 2.254 353 A HA 0.000 4.312 4.320 -0.013 0.000 0.244 353 A CA 0.000 52.020 52.037 -0.029 0.000 0.836 353 A CB 0.000 18.985 19.000 -0.026 0.000 0.831 353 A HN 0.000 nan 8.150 nan 0.000 0.486