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 2xjt_1_A DATA FIRST_RESID 14 DATA SEQUENCE GLVPRGSHMS GATEACLPAG QRKSGMNINF YQYSLKDSST YSNAAYMAYG DATA SEQUENCE YASKTKLGSV GGQTDISIDY NIPcVSSSGT FPcPQEDSYG NWGcKGMGAc DATA SEQUENCE SNSQGIAYWS TDLFGFYTTP TNVTLEMTGY FLPPQTGSYT FSFATVDDSA DATA SEQUENCE ILSVGGSIAF ECCAQEQPPI TSTNFTINGI KPWDGSLPDN ITGTVYMYAG DATA SEQUENCE YYYPLKVVYS NAVSWGTLPI SVELPDGTTV SDNFEGYVYS FDDDLSQSNC DATA SEQUENCE TIPDPSIH 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 14 G HA2 0.000 nan 3.960 nan 0.000 0.244 14 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 14 G C 0.000 174.903 174.900 0.005 0.000 0.946 14 G CA 0.000 45.102 45.100 0.004 0.000 0.502 15 L N 0.620 121.845 121.223 0.003 0.000 2.187 15 L HA 0.164 4.504 4.340 -0.000 0.000 0.213 15 L C 0.765 177.637 176.870 0.002 0.000 1.100 15 L CA 1.857 56.698 54.840 0.002 0.000 0.765 15 L CB -0.232 41.827 42.059 -0.001 0.000 0.904 15 L HN 0.679 nan 8.230 nan 0.000 0.437 16 V N -3.797 116.118 119.914 0.001 0.000 3.001 16 V HA 0.642 4.762 4.120 -0.000 0.000 0.314 16 V C -2.447 173.649 176.094 0.002 0.000 1.099 16 V CA -1.861 60.439 62.300 -0.001 0.000 0.989 16 V CB 0.693 32.511 31.823 -0.009 0.000 1.040 16 V HN 0.005 nan 8.190 nan 0.000 0.434 17 P HA 0.372 nan 4.420 nan 0.000 0.272 17 P C 0.552 177.850 177.300 -0.004 0.000 1.223 17 P CA 0.035 63.139 63.100 0.006 0.000 0.784 17 P CB 0.978 32.686 31.700 0.013 0.000 0.923 18 R N 1.199 121.698 120.500 -0.003 0.000 2.193 18 R HA 0.294 4.634 4.340 -0.000 0.000 0.213 18 R C 1.317 177.609 176.300 -0.013 0.000 1.055 18 R CA 1.007 57.102 56.100 -0.007 0.000 0.995 18 R CB -1.357 28.940 30.300 -0.005 0.000 0.893 18 R HN 1.066 nan 8.270 nan 0.000 0.459 19 G N -0.859 107.932 108.800 -0.016 0.000 2.692 19 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.686 19 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.686 19 G C -0.202 174.689 174.900 -0.015 0.000 1.243 19 G CA -0.309 44.777 45.100 -0.024 0.000 0.782 19 G HN 0.820 nan 8.290 nan 0.000 0.625 20 S N 1.196 116.890 115.700 -0.009 0.000 2.560 20 S HA 0.526 4.996 4.470 -0.000 0.000 0.284 20 S C 1.234 175.829 174.600 -0.009 0.000 1.327 20 S CA 0.631 58.826 58.200 -0.008 0.000 1.055 20 S CB 0.357 63.565 63.200 0.013 0.000 0.868 20 S HN 1.930 nan 8.310 nan 0.000 0.506 21 H N -0.155 118.907 119.070 -0.013 0.000 2.928 21 H HA 0.444 4.999 4.556 -0.000 0.000 0.338 21 H C 1.359 176.683 175.328 -0.006 0.000 1.047 21 H CA 0.061 56.103 56.048 -0.010 0.000 1.435 21 H CB -0.605 29.150 29.762 -0.012 0.000 1.428 21 H HN 1.843 nan 8.280 nan 0.000 0.590 22 M N 2.142 121.739 119.600 -0.006 0.000 2.249 22 M HA -0.056 4.423 4.480 -0.000 0.000 0.198 22 M C 1.723 178.022 176.300 -0.003 0.000 0.394 22 M CA 1.814 57.111 55.300 -0.005 0.000 0.427 22 M CB -2.769 29.829 32.600 -0.004 0.000 1.307 22 M HN 2.938 nan 8.290 nan 0.000 0.924 23 S N -2.997 112.701 115.700 -0.004 0.000 3.486 23 S HA 0.032 4.502 4.470 -0.000 0.000 0.371 23 S C 1.731 176.335 174.600 0.006 0.000 1.001 23 S CA 1.364 59.562 58.200 -0.002 0.000 1.164 23 S CB -2.252 60.944 63.200 -0.006 0.000 0.911 23 S HN 2.722 nan 8.310 nan 0.000 0.472 24 G N 0.277 109.084 108.800 0.011 0.000 2.650 24 G HA2 0.406 4.365 3.960 -0.000 0.000 0.214 24 G HA3 0.406 4.365 3.960 -0.000 0.000 0.214 24 G C 0.673 175.603 174.900 0.049 0.000 1.136 24 G CA 0.331 45.444 45.100 0.021 0.000 0.789 24 G HN 1.594 nan 8.290 nan 0.000 0.536 25 A N 0.381 123.238 122.820 0.062 0.000 2.462 25 A HA 0.506 4.826 4.320 -0.000 0.000 0.243 25 A C 0.671 178.329 177.584 0.123 0.000 1.076 25 A CA 0.008 52.121 52.037 0.127 0.000 0.773 25 A CB 0.144 19.215 19.000 0.118 0.000 1.010 25 A HN 0.134 nan 8.150 nan 0.000 0.493 26 T N 2.270 116.944 114.554 0.199 0.000 2.870 26 T HA 0.180 4.529 4.350 -0.000 0.000 0.300 26 T C 0.420 175.220 174.700 0.167 0.000 0.989 26 T CA 0.131 62.349 62.100 0.198 0.000 1.139 26 T CB 0.311 69.348 68.868 0.282 0.000 0.920 26 T HN 0.726 nan 8.240 nan 0.000 0.537 27 E N 1.421 121.655 120.200 0.057 0.000 2.384 27 E HA 0.418 4.767 4.350 -0.000 0.000 0.266 27 E C -0.196 176.323 176.600 -0.135 0.000 1.012 27 E CA -0.497 55.878 56.400 -0.042 0.000 0.901 27 E CB 0.404 30.076 29.700 -0.046 0.000 0.967 27 E HN 0.736 nan 8.360 nan 0.000 0.435 28 A N 3.191 125.842 122.820 -0.281 0.000 2.486 28 A HA 0.771 5.090 4.320 -0.000 0.000 0.277 28 A C -1.009 176.464 177.584 -0.185 0.000 1.282 28 A CA -0.259 51.507 52.037 -0.451 0.000 0.784 28 A CB 0.915 19.308 19.000 -1.011 0.000 1.350 28 A HN 0.913 nan 8.150 nan 0.000 0.454 29 C N -1.861 117.395 119.300 -0.073 0.000 3.288 29 C HA 0.793 5.252 4.460 -0.000 0.000 0.318 29 C C -1.167 173.832 174.990 0.015 0.000 1.356 29 C CA -0.753 58.256 59.018 -0.015 0.000 1.359 29 C CB 0.242 27.996 27.740 0.023 0.000 1.688 29 C HN 0.763 nan 8.230 nan 0.000 0.467 30 L N 1.538 122.710 121.223 -0.086 0.000 2.556 30 L HA 0.395 4.734 4.340 -0.000 0.000 0.243 30 L C -2.501 174.177 176.870 -0.319 0.000 1.331 30 L CA -1.348 53.417 54.840 -0.125 0.000 0.927 30 L CB 1.108 43.122 42.059 -0.076 0.000 1.219 30 L HN 0.494 nan 8.230 nan 0.000 0.490 31 P HA 0.062 nan 4.420 nan 0.000 0.268 31 P C 0.361 177.259 177.300 -0.669 0.000 1.204 31 P CA 0.053 62.642 63.100 -0.852 0.000 0.768 31 P CB 1.395 32.024 31.700 -1.785 0.000 0.842 32 A N 3.242 125.842 122.820 -0.366 0.000 2.267 32 A HA 0.336 4.656 4.320 -0.000 0.000 0.213 32 A C 1.240 178.764 177.584 -0.100 0.000 1.192 32 A CA 0.726 52.650 52.037 -0.188 0.000 0.851 32 A CB -0.600 18.331 19.000 -0.114 0.000 0.881 32 A HN 0.598 nan 8.150 nan 0.000 0.494 33 G N -0.921 107.829 108.800 -0.083 0.000 2.535 33 G HA2 0.401 4.361 3.960 -0.000 0.000 0.282 33 G HA3 0.401 4.361 3.960 -0.000 0.000 0.282 33 G C -0.163 174.848 174.900 0.185 0.000 1.350 33 G CA -0.393 44.745 45.100 0.063 0.000 1.039 33 G HN 0.232 nan 8.290 nan 0.000 0.509 34 Q N -0.066 119.811 119.800 0.129 0.000 2.281 34 Q HA 0.185 4.524 4.340 -0.000 0.000 0.267 34 Q C 0.542 176.501 176.000 -0.068 0.000 1.053 34 Q CA 0.033 55.864 55.803 0.048 0.000 0.905 34 Q CB 0.281 29.026 28.738 0.012 0.000 1.195 34 Q HN 0.435 nan 8.270 nan 0.000 0.398 35 R N 3.560 123.933 120.500 -0.212 0.000 2.438 35 R HA 0.248 4.588 4.340 -0.000 0.000 0.287 35 R C -0.671 175.425 176.300 -0.340 0.000 1.077 35 R CA -0.051 55.636 56.100 -0.689 0.000 1.034 35 R CB 0.532 30.486 30.300 -0.577 0.000 0.993 35 R HN 0.582 nan 8.270 nan 0.000 0.459 36 K N 1.719 121.926 120.400 -0.322 0.000 2.316 36 K HA 0.182 4.502 4.320 -0.000 0.000 0.251 36 K C -0.847 175.784 176.600 0.053 0.000 0.934 36 K CA -0.672 55.565 56.287 -0.084 0.000 0.802 36 K CB 2.187 34.639 32.500 -0.079 0.000 1.171 36 K HN 0.432 nan 8.250 nan 0.000 0.426 37 S N 1.397 117.146 115.700 0.080 0.000 2.549 37 S HA 0.517 4.987 4.470 -0.000 0.000 0.279 37 S C 0.253 174.812 174.600 -0.069 0.000 1.321 37 S CA 0.968 59.170 58.200 0.004 0.000 1.054 37 S CB -0.031 63.173 63.200 0.007 0.000 0.899 37 S HN 0.848 nan 8.310 nan 0.000 0.497 38 G N 4.050 112.754 108.800 -0.161 0.000 2.655 38 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.680 38 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.680 38 G C -0.845 174.030 174.900 -0.041 0.000 1.302 38 G CA -0.563 44.485 45.100 -0.087 0.000 0.872 38 G HN 0.713 nan 8.290 nan 0.000 0.540 39 M N 0.484 120.049 119.600 -0.059 0.000 2.478 39 M HA 0.394 4.874 4.480 -0.000 0.000 0.327 39 M C 0.393 176.629 176.300 -0.107 0.000 1.187 39 M CA -0.981 54.278 55.300 -0.069 0.000 1.022 39 M CB 1.461 33.984 32.600 -0.128 0.000 1.629 39 M HN 0.715 nan 8.290 nan 0.000 0.461 40 N N 1.691 120.329 118.700 -0.103 0.000 2.499 40 N HA 0.438 5.177 4.740 -0.000 0.000 0.281 40 N C -1.538 173.850 175.510 -0.204 0.000 1.098 40 N CA -0.291 52.682 53.050 -0.127 0.000 0.979 40 N CB 0.764 39.190 38.487 -0.101 0.000 1.121 40 N HN 0.419 nan 8.380 nan 0.000 0.466 41 I N 2.505 122.927 120.570 -0.246 0.000 2.410 41 I HA 0.346 4.516 4.170 -0.000 0.000 0.286 41 I C -0.602 175.279 176.117 -0.393 0.000 1.009 41 I CA -0.770 60.289 61.300 -0.400 0.000 1.111 41 I CB 0.949 38.610 38.000 -0.564 0.000 1.262 41 I HN 0.516 nan 8.210 nan 0.000 0.443 42 N N 5.748 124.212 118.700 -0.393 0.000 2.443 42 N HA 0.579 5.318 4.740 -0.000 0.000 0.295 42 N C -1.101 174.065 175.510 -0.573 0.000 1.076 42 N CA -0.235 52.595 53.050 -0.368 0.000 0.919 42 N CB 1.865 40.250 38.487 -0.170 0.000 1.176 42 N HN 0.262 nan 8.380 nan 0.000 0.487 43 F N 1.443 121.087 119.950 -0.509 0.000 2.495 43 F HA 0.454 4.981 4.527 -0.000 0.000 0.327 43 F C -0.412 175.118 175.800 -0.451 0.000 1.103 43 F CA -0.694 57.113 58.000 -0.321 0.000 0.949 43 F CB 1.167 40.016 39.000 -0.250 0.000 1.142 43 F HN 0.307 nan 8.300 nan 0.000 0.457 44 Y N 0.679 121.120 120.300 0.235 0.000 2.545 44 Y HA 0.303 4.853 4.550 -0.000 0.000 0.348 44 Y C -0.175 175.863 175.900 0.230 0.000 1.002 44 Y CA -1.225 57.007 58.100 0.220 0.000 1.039 44 Y CB 1.432 40.032 38.460 0.234 0.000 1.271 44 Y HN 0.409 nan 8.280 nan 0.000 0.467 45 Q N 2.185 122.198 119.800 0.354 0.000 2.330 45 Q HA 0.055 4.395 4.340 -0.000 0.000 0.279 45 Q C -1.875 174.293 176.000 0.280 0.000 1.024 45 Q CA 0.408 56.357 55.803 0.243 0.000 0.900 45 Q CB 0.533 29.369 28.738 0.163 0.000 1.221 45 Q HN 0.829 nan 8.270 nan 0.000 0.396 46 Y N 1.200 121.549 120.300 0.082 0.000 2.441 46 Y HA 0.248 4.797 4.550 -0.001 0.000 0.334 46 Y C -0.879 174.994 175.900 -0.045 0.000 1.061 46 Y CA -0.535 57.580 58.100 0.025 0.000 1.032 46 Y CB 1.814 40.295 38.460 0.036 0.000 1.266 46 Y HN 0.569 nan 8.280 nan 0.000 0.441 47 S N 5.610 120.984 115.700 -0.543 0.000 2.528 47 S HA 0.228 4.698 4.470 -0.000 0.000 0.277 47 S C -0.667 173.840 174.600 -0.154 0.000 1.297 47 S CA -0.563 57.458 58.200 -0.299 0.000 1.052 47 S CB 0.623 63.614 63.200 -0.348 0.000 0.917 47 S HN 0.642 nan 8.310 nan 0.000 0.492 48 L N 4.248 125.424 121.223 -0.079 0.000 2.559 48 L HA 0.071 4.411 4.340 -0.000 0.000 0.274 48 L C 0.765 177.604 176.870 -0.051 0.000 1.205 48 L CA 1.038 55.852 54.840 -0.043 0.000 0.907 48 L CB -0.452 41.565 42.059 -0.070 0.000 1.153 48 L HN 0.832 nan 8.230 nan 0.000 0.490 49 K N 1.287 121.680 120.400 -0.013 0.000 3.341 49 K HA -0.219 4.101 4.320 -0.000 0.000 0.305 49 K C -0.212 176.346 176.600 -0.071 0.000 1.270 49 K CA 1.130 57.403 56.287 -0.022 0.000 0.897 49 K CB -1.220 31.266 32.500 -0.023 0.000 1.264 49 K HN 0.813 nan 8.250 nan 0.000 0.468 50 D N 1.206 121.531 120.400 -0.125 0.000 2.374 50 D HA 0.086 4.725 4.640 -0.000 0.000 0.240 50 D C 0.596 176.691 176.300 -0.340 0.000 1.229 50 D CA 0.149 53.998 54.000 -0.251 0.000 0.895 50 D CB 0.642 41.152 40.800 -0.484 0.000 1.046 50 D HN 0.236 nan 8.370 nan 0.000 0.498 51 S N 1.461 117.003 115.700 -0.263 0.000 2.582 51 S HA 0.151 4.620 4.470 -0.000 0.000 0.234 51 S C 1.023 175.483 174.600 -0.232 0.000 0.961 51 S CA -0.433 57.599 58.200 -0.279 0.000 0.953 51 S CB 0.451 63.648 63.200 -0.006 0.000 0.800 51 S HN 0.214 nan 8.310 nan 0.000 0.471 52 S N 1.153 116.690 115.700 -0.273 0.000 2.807 52 S HA 0.080 4.550 4.470 -0.000 0.000 0.247 52 S C 1.777 176.267 174.600 -0.183 0.000 1.078 52 S CA 0.478 58.637 58.200 -0.068 0.000 0.867 52 S CB -0.537 62.731 63.200 0.113 0.000 0.797 52 S HN 0.546 nan 8.310 nan 0.000 0.515 53 T N 2.544 116.926 114.554 -0.286 0.000 2.720 53 T HA -0.151 4.199 4.350 -0.000 0.000 0.268 53 T C 1.544 176.056 174.700 -0.314 0.000 1.037 53 T CA 1.635 63.535 62.100 -0.333 0.000 1.144 53 T CB -0.593 67.934 68.868 -0.569 0.000 0.864 53 T HN 0.761 nan 8.240 nan 0.000 0.444 54 Y N -0.022 120.144 120.300 -0.223 0.000 2.578 54 Y HA 0.364 4.914 4.550 -0.001 0.000 0.297 54 Y C 1.875 177.621 175.900 -0.257 0.000 1.176 54 Y CA -0.421 57.556 58.100 -0.205 0.000 1.315 54 Y CB -0.247 38.026 38.460 -0.312 0.000 1.031 54 Y HN -0.001 nan 8.280 nan 0.000 0.524 55 S N 0.486 116.121 115.700 -0.108 0.000 2.575 55 S HA -0.036 4.434 4.470 -0.000 0.000 0.215 55 S C 0.348 174.718 174.600 -0.384 0.000 0.966 55 S CA -0.368 57.476 58.200 -0.594 0.000 0.911 55 S CB -0.304 61.924 63.200 -1.621 0.000 0.780 55 S HN 0.490 nan 8.310 nan 0.000 0.514 56 N N 1.291 119.980 118.700 -0.018 0.000 2.426 56 N HA 0.326 5.065 4.740 -0.000 0.000 0.275 56 N C 0.847 176.473 175.510 0.192 0.000 1.019 56 N CA 0.070 53.244 53.050 0.206 0.000 0.941 56 N CB 1.534 40.180 38.487 0.265 0.000 1.123 56 N HN 0.096 nan 8.380 nan 0.000 0.486 57 A N 4.087 127.037 122.820 0.218 0.000 1.933 57 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 57 A C 2.073 179.792 177.584 0.225 0.000 1.175 57 A CA 1.909 54.118 52.037 0.288 0.000 0.628 57 A CB -0.731 18.478 19.000 0.348 0.000 0.814 57 A HN 0.792 nan 8.150 nan 0.000 0.444 58 A N -1.463 121.413 122.820 0.093 0.000 1.902 58 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 58 A C 2.134 179.445 177.584 -0.457 0.000 1.181 58 A CA 1.682 53.586 52.037 -0.220 0.000 0.623 58 A CB -0.804 18.111 19.000 -0.142 0.000 0.818 58 A HN 0.754 nan 8.150 nan 0.000 0.443 59 Y N -0.069 120.112 120.300 -0.198 0.000 2.145 59 Y HA -0.205 4.345 4.550 -0.000 0.000 0.286 59 Y C 2.251 178.158 175.900 0.012 0.000 1.145 59 Y CA 2.183 60.209 58.100 -0.124 0.000 1.148 59 Y CB -0.175 38.287 38.460 0.004 0.000 0.981 59 Y HN 0.214 nan 8.280 nan 0.000 0.507 60 M N -0.281 119.339 119.600 0.032 0.000 2.319 60 M HA -0.031 4.449 4.480 -0.000 0.000 0.265 60 M C 2.306 178.687 176.300 0.135 0.000 1.068 60 M CA 1.331 56.631 55.300 0.000 0.000 1.118 60 M CB -1.583 30.984 32.600 -0.054 0.000 1.395 60 M HN 0.485 nan 8.290 nan 0.000 0.435 61 A N -0.731 122.228 122.820 0.231 0.000 1.903 61 A HA -0.057 4.263 4.320 -0.000 0.000 0.213 61 A C 1.532 179.327 177.584 0.352 0.000 1.185 61 A CA 1.450 53.738 52.037 0.417 0.000 0.628 61 A CB -0.264 19.022 19.000 0.477 0.000 0.830 61 A HN 0.613 nan 8.150 nan 0.000 0.446 62 Y N -5.425 114.836 120.300 -0.065 0.000 2.506 62 Y HA 0.357 4.906 4.550 -0.000 0.000 0.290 62 Y C 1.665 177.137 175.900 -0.712 0.000 1.003 62 Y CA -0.014 57.806 58.100 -0.467 0.000 1.082 62 Y CB -0.469 37.852 38.460 -0.233 0.000 1.399 62 Y HN 0.015 nan 8.280 nan 0.000 0.586 63 G N 1.536 109.824 108.800 -0.852 0.000 2.470 63 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.220 63 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.220 63 G C 1.250 175.827 174.900 -0.538 0.000 1.121 63 G CA 1.287 46.069 45.100 -0.530 0.000 0.766 63 G HN 0.728 nan 8.290 nan 0.000 0.553 64 Y N 0.096 119.893 120.300 -0.839 0.000 2.241 64 Y HA 0.087 4.637 4.550 -0.000 0.000 0.286 64 Y C 2.556 178.085 175.900 -0.618 0.000 1.166 64 Y CA 0.520 58.153 58.100 -0.779 0.000 1.203 64 Y CB -0.799 37.166 38.460 -0.825 0.000 0.977 64 Y HN 0.147 nan 8.280 nan 0.000 0.529 65 A N -0.112 122.039 122.820 -1.114 0.000 2.206 65 A HA 0.030 4.350 4.320 -0.000 0.000 0.211 65 A C 2.071 179.463 177.584 -0.320 0.000 1.158 65 A CA 0.914 52.410 52.037 -0.903 0.000 0.761 65 A CB -0.767 17.775 19.000 -0.764 0.000 0.801 65 A HN 0.461 nan 8.150 nan 0.000 0.473 66 S N 0.108 115.677 115.700 -0.218 0.000 2.527 66 S HA 0.053 4.523 4.470 -0.000 0.000 0.222 66 S C 0.855 175.474 174.600 0.032 0.000 0.985 66 S CA 0.324 58.494 58.200 -0.050 0.000 0.921 66 S CB 0.050 63.236 63.200 -0.023 0.000 0.772 66 S HN 0.446 nan 8.310 nan 0.000 0.529 67 K N 1.852 122.292 120.400 0.067 0.000 2.098 67 K HA 0.296 4.616 4.320 -0.000 0.000 0.244 67 K C 0.155 176.897 176.600 0.237 0.000 1.014 67 K CA -0.200 56.180 56.287 0.156 0.000 0.917 67 K CB -0.097 32.533 32.500 0.217 0.000 1.072 67 K HN -0.073 nan 8.250 nan 0.000 0.477 68 T N 2.008 116.688 114.554 0.211 0.000 2.871 68 T HA -0.023 4.327 4.350 -0.000 0.000 0.296 68 T C 0.511 175.381 174.700 0.285 0.000 0.998 68 T CA 0.296 62.520 62.100 0.206 0.000 1.162 68 T CB 0.172 69.124 68.868 0.141 0.000 0.947 68 T HN 0.257 nan 8.240 nan 0.000 0.536 69 K N 3.659 124.196 120.400 0.229 0.000 2.312 69 K HA 0.215 4.535 4.320 -0.000 0.000 0.287 69 K C 0.820 177.426 176.600 0.009 0.000 1.062 69 K CA -0.413 55.876 56.287 0.003 0.000 0.934 69 K CB 0.301 32.781 32.500 -0.032 0.000 1.027 69 K HN 0.557 nan 8.250 nan 0.000 0.478 70 L N 2.859 124.079 121.223 -0.004 0.000 2.249 70 L HA 0.218 4.557 4.340 -0.000 0.000 0.207 70 L C 1.201 178.184 176.870 0.189 0.000 1.090 70 L CA 0.553 55.477 54.840 0.141 0.000 0.802 70 L CB -0.051 42.155 42.059 0.244 0.000 0.947 70 L HN 0.974 nan 8.230 nan 0.000 0.453 71 G N -0.824 107.957 108.800 -0.031 0.000 2.345 71 G HA2 0.333 4.293 3.960 -0.000 0.000 0.285 71 G HA3 0.333 4.293 3.960 -0.000 0.000 0.285 71 G C -1.525 173.169 174.900 -0.343 0.000 1.297 71 G CA 0.028 45.055 45.100 -0.122 0.000 0.875 71 G HN 0.150 nan 8.290 nan 0.000 0.506 72 S N -2.367 113.124 115.700 -0.349 0.000 2.567 72 S HA 0.831 5.301 4.470 -0.000 0.000 0.270 72 S C -1.604 172.948 174.600 -0.081 0.000 1.152 72 S CA -0.032 58.063 58.200 -0.176 0.000 0.835 72 S CB 1.631 64.766 63.200 -0.108 0.000 1.115 72 S HN 2.275 nan 8.310 nan 0.000 0.459 73 V N 0.549 120.472 119.914 0.016 0.000 2.971 73 V HA 0.914 5.033 4.120 -0.000 0.000 0.309 73 V C 0.170 176.266 176.094 0.003 0.000 1.130 73 V CA 0.399 62.739 62.300 0.067 0.000 0.964 73 V CB 1.754 33.690 31.823 0.187 0.000 1.029 73 V HN 1.588 nan 8.190 nan 0.000 0.427 74 G N 2.237 111.043 108.800 0.011 0.000 2.597 74 G HA2 0.607 4.567 3.960 -0.000 0.000 0.317 74 G HA3 0.607 4.567 3.960 -0.000 0.000 0.317 74 G C 0.679 175.575 174.900 -0.008 0.000 1.230 74 G CA -0.389 44.701 45.100 -0.016 0.000 0.996 74 G HN 2.176 nan 8.290 nan 0.000 0.490 75 G N -0.882 107.905 108.800 -0.021 0.000 2.176 75 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.252 75 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.252 75 G C 0.204 175.097 174.900 -0.012 0.000 1.024 75 G CA 0.201 45.294 45.100 -0.011 0.000 0.755 75 G HN 0.609 nan 8.290 nan 0.000 0.507 76 Q N 0.129 119.900 119.800 -0.048 0.000 2.296 76 Q HA 0.495 4.835 4.340 -0.000 0.000 0.257 76 Q C 1.424 177.402 176.000 -0.037 0.000 0.942 76 Q CA 0.501 56.274 55.803 -0.049 0.000 0.939 76 Q CB 1.375 29.996 28.738 -0.195 0.000 1.198 76 Q HN 0.584 nan 8.270 nan 0.000 0.429 77 T N -2.124 112.451 114.554 0.035 0.000 2.990 77 T HA 0.107 4.457 4.350 -0.000 0.000 0.249 77 T C 0.159 174.958 174.700 0.164 0.000 1.039 77 T CA -0.073 62.075 62.100 0.080 0.000 1.036 77 T CB 0.269 69.180 68.868 0.072 0.000 0.994 77 T HN 0.252 nan 8.240 nan 0.000 0.489 78 D N 1.620 122.126 120.400 0.176 0.000 2.380 78 D HA 0.395 5.035 4.640 -0.000 0.000 0.230 78 D C 1.018 177.496 176.300 0.297 0.000 1.154 78 D CA -0.309 53.833 54.000 0.237 0.000 0.859 78 D CB 0.829 41.759 40.800 0.215 0.000 1.045 78 D HN 0.547 nan 8.370 nan 0.000 0.495 79 I N -1.062 119.651 120.570 0.238 0.000 4.139 79 I HA 0.290 4.460 4.170 -0.000 0.000 0.335 79 I C 0.268 176.521 176.117 0.227 0.000 1.327 79 I CA -0.368 61.025 61.300 0.156 0.000 1.112 79 I CB 0.543 38.474 38.000 -0.116 0.000 1.058 79 I HN -0.021 nan 8.210 nan 0.000 0.396 80 S N 2.435 118.257 115.700 0.204 0.000 2.579 80 S HA 0.398 4.867 4.470 -0.000 0.000 0.275 80 S C 0.138 174.761 174.600 0.039 0.000 1.345 80 S CA -0.114 58.151 58.200 0.107 0.000 1.031 80 S CB 1.050 64.312 63.200 0.103 0.000 0.892 80 S HN 0.152 nan 8.310 nan 0.000 0.529 81 I N 2.742 123.249 120.570 -0.105 0.000 2.354 81 I HA 0.361 4.531 4.170 -0.000 0.000 0.292 81 I C -0.157 175.884 176.117 -0.127 0.000 0.989 81 I CA -0.292 60.871 61.300 -0.228 0.000 1.188 81 I CB 1.264 38.933 38.000 -0.553 0.000 1.342 81 I HN 0.563 nan 8.210 nan 0.000 0.457 82 D N 6.063 126.422 120.400 -0.068 0.000 2.586 82 D HA 0.109 4.748 4.640 -0.000 0.000 0.254 82 D C -1.310 175.029 176.300 0.065 0.000 1.248 82 D CA -0.299 53.706 54.000 0.009 0.000 0.843 82 D CB 0.317 41.122 40.800 0.008 0.000 1.332 82 D HN 0.311 nan 8.370 nan 0.000 0.523 83 Y N 2.308 122.605 120.300 -0.005 0.000 2.326 83 Y HA 0.575 5.125 4.550 -0.000 0.000 0.337 83 Y C -0.941 175.004 175.900 0.076 0.000 1.023 83 Y CA -0.669 57.431 58.100 0.000 0.000 1.143 83 Y CB 0.673 39.118 38.460 -0.024 0.000 1.183 83 Y HN 0.068 nan 8.280 nan 0.000 0.485 84 N N 7.429 125.669 118.700 -0.767 0.000 2.372 84 N HA 0.315 5.055 4.740 -0.000 0.000 0.285 84 N C -0.521 174.330 175.510 -1.099 0.000 1.008 84 N CA -0.556 52.126 53.050 -0.614 0.000 0.880 84 N CB 1.878 40.315 38.487 -0.083 0.000 1.239 84 N HN 0.799 nan 8.380 nan 0.000 0.484 85 I N -0.758 119.076 120.570 -1.228 0.000 2.938 85 I HA 0.407 4.577 4.170 -0.000 0.000 0.285 85 I C -2.199 173.610 176.117 -0.513 0.000 1.182 85 I CA -1.658 59.090 61.300 -0.921 0.000 1.388 85 I CB -0.005 37.394 38.000 -1.001 0.000 1.390 85 I HN 0.196 nan 8.210 nan 0.000 0.600 86 P HA 0.092 nan 4.420 nan 0.000 0.275 86 P C -1.041 176.229 177.300 -0.050 0.000 1.228 86 P CA -0.492 62.452 63.100 -0.260 0.000 0.786 86 P CB 0.676 32.176 31.700 -0.334 0.000 0.927 87 c N 4.103 122.703 118.600 0.000 0.000 2.281 87 c HA 0.384 4.954 4.570 -0.000 0.000 0.323 87 c C -0.223 173.813 174.090 -0.091 0.000 1.270 87 c CA -0.508 55.750 56.329 -0.119 0.000 1.559 87 c CB -0.637 41.736 42.510 -0.228 0.000 2.239 87 c HN 0.314 nan 8.230 nan 0.000 0.488 88 V N 7.690 127.546 119.914 -0.097 0.000 2.356 88 V HA 0.358 4.477 4.120 -0.000 0.000 0.258 88 V C 0.745 176.789 176.094 -0.083 0.000 1.065 88 V CA 0.400 62.666 62.300 -0.057 0.000 0.935 88 V CB 0.152 31.970 31.823 -0.008 0.000 1.061 88 V HN 1.020 nan 8.190 nan 0.000 0.484 89 S N 2.917 118.596 115.700 -0.035 0.000 2.726 89 S HA 0.393 4.863 4.470 -0.000 0.000 0.308 89 S C 1.380 175.984 174.600 0.006 0.000 1.115 89 S CA 0.044 58.225 58.200 -0.032 0.000 0.965 89 S CB 1.775 64.983 63.200 0.013 0.000 1.145 89 S HN 0.762 nan 8.310 nan 0.000 0.532 90 S N 0.714 116.414 115.700 -0.000 0.000 2.419 90 S HA -0.123 4.347 4.470 -0.000 0.000 0.235 90 S C 1.547 176.172 174.600 0.042 0.000 1.019 90 S CA 1.309 59.516 58.200 0.012 0.000 0.982 90 S CB -1.048 62.153 63.200 0.002 0.000 0.789 90 S HN 1.265 nan 8.310 nan 0.000 0.490 91 S N -0.025 115.726 115.700 0.084 0.000 2.554 91 S HA 0.616 5.085 4.470 -0.000 0.000 0.226 91 S C 0.841 175.601 174.600 0.267 0.000 0.980 91 S CA 0.023 58.304 58.200 0.135 0.000 0.939 91 S CB 0.004 63.261 63.200 0.095 0.000 0.832 91 S HN 1.358 nan 8.310 nan 0.000 0.486 92 G N 0.193 109.112 108.800 0.199 0.000 2.331 92 G HA2 0.168 4.128 3.960 -0.000 0.000 0.402 92 G HA3 0.168 4.128 3.960 -0.000 0.000 0.402 92 G C -1.071 173.782 174.900 -0.079 0.000 1.275 92 G CA -0.561 44.566 45.100 0.044 0.000 1.003 92 G HN 0.289 nan 8.290 nan 0.000 0.500 93 T N 1.030 115.319 114.554 -0.441 0.000 2.756 93 T HA 0.698 5.047 4.350 -0.000 0.000 0.290 93 T C -1.001 173.291 174.700 -0.679 0.000 0.985 93 T CA 0.150 62.038 62.100 -0.353 0.000 0.955 93 T CB 0.418 69.154 68.868 -0.220 0.000 0.930 93 T HN 0.491 nan 8.240 nan 0.000 0.451 94 F N 3.657 123.585 119.950 -0.035 0.000 2.599 94 F HA 0.497 5.024 4.527 -0.000 0.000 0.311 94 F C -2.243 173.538 175.800 -0.033 0.000 1.076 94 F CA -2.624 55.361 58.000 -0.025 0.000 0.937 94 F CB 1.793 40.783 39.000 -0.016 0.000 1.282 94 F HN 0.274 nan 8.300 nan 0.000 0.460 95 P HA 0.063 nan 4.420 nan 0.000 0.271 95 P C -0.838 176.535 177.300 0.122 0.000 1.216 95 P CA -0.118 63.013 63.100 0.052 0.000 0.776 95 P CB 1.199 32.908 31.700 0.014 0.000 0.881 96 c N 5.790 124.489 118.600 0.165 0.000 2.264 96 c HA 0.455 5.025 4.570 -0.000 0.000 0.324 96 c C -2.436 171.892 174.090 0.396 0.000 1.267 96 c CA -2.464 54.048 56.329 0.304 0.000 1.618 96 c CB -0.031 42.786 42.510 0.512 0.000 2.278 96 c HN 0.423 nan 8.230 nan 0.000 0.499 97 P HA 0.029 nan 4.420 nan 0.000 0.265 97 P C 0.692 178.021 177.300 0.049 0.000 1.193 97 P CA 0.386 63.580 63.100 0.156 0.000 0.765 97 P CB 0.561 32.301 31.700 0.067 0.000 0.823 98 Q N 4.472 124.082 119.800 -0.317 0.000 2.170 98 Q HA -0.226 4.114 4.340 -0.000 0.000 0.203 98 Q C 1.190 176.907 176.000 -0.471 0.000 0.976 98 Q CA 1.696 56.911 55.803 -0.980 0.000 0.858 98 Q CB -0.741 27.034 28.738 -1.606 0.000 0.907 98 Q HN 0.580 nan 8.270 nan 0.000 0.433 99 E N 1.132 121.182 120.200 -0.251 0.000 2.338 99 E HA -0.166 4.184 4.350 -0.000 0.000 0.197 99 E C 0.242 176.817 176.600 -0.041 0.000 1.007 99 E CA 1.116 57.435 56.400 -0.135 0.000 0.849 99 E CB -0.070 29.574 29.700 -0.093 0.000 0.774 99 E HN 0.336 nan 8.360 nan 0.000 0.506 100 D N 1.283 121.691 120.400 0.013 0.000 2.350 100 D HA -0.004 4.636 4.640 -0.000 0.000 0.213 100 D C 0.373 176.820 176.300 0.245 0.000 1.031 100 D CA 0.384 54.452 54.000 0.113 0.000 0.861 100 D CB 0.280 41.149 40.800 0.115 0.000 0.926 100 D HN 0.199 nan 8.370 nan 0.000 0.520 101 S N 0.561 116.385 115.700 0.207 0.000 2.565 101 S HA 0.426 4.895 4.470 -0.000 0.000 0.276 101 S C -0.231 174.565 174.600 0.327 0.000 1.326 101 S CA -0.607 57.800 58.200 0.344 0.000 1.045 101 S CB 0.553 63.935 63.200 0.305 0.000 0.918 101 S HN 0.295 nan 8.310 nan 0.000 0.505 102 Y N -0.722 119.718 120.300 0.234 0.000 2.670 102 Y HA 0.728 5.277 4.550 -0.000 0.000 0.334 102 Y C 0.498 176.513 175.900 0.191 0.000 1.185 102 Y CA -0.705 57.483 58.100 0.147 0.000 1.053 102 Y CB 0.372 38.883 38.460 0.085 0.000 1.298 102 Y HN 1.302 nan 8.280 nan 0.000 0.459 103 G N 1.994 110.952 108.800 0.263 0.000 2.582 103 G HA2 -0.327 3.632 3.960 -0.000 0.000 0.288 103 G HA3 -0.327 3.632 3.960 -0.000 0.000 0.288 103 G C -0.505 174.479 174.900 0.139 0.000 1.247 103 G CA 0.696 45.896 45.100 0.166 0.000 0.972 103 G HN 1.052 nan 8.290 nan 0.000 0.557 104 N N 0.812 119.588 118.700 0.128 0.000 2.646 104 N HA 0.368 5.108 4.740 -0.000 0.000 0.303 104 N C -0.644 175.008 175.510 0.238 0.000 1.921 104 N CA 0.178 53.340 53.050 0.187 0.000 0.872 104 N CB 0.309 38.870 38.487 0.123 0.000 1.327 104 N HN 0.741 nan 8.380 nan 0.000 0.492 105 W N -0.417 120.839 121.300 -0.073 0.000 3.118 105 W HA 0.842 5.502 4.660 -0.000 0.000 0.328 105 W C -0.770 175.583 176.519 -0.276 0.000 1.239 105 W CA -1.198 56.052 57.345 -0.159 0.000 1.176 105 W CB 0.433 29.857 29.460 -0.060 0.000 1.433 105 W HN -0.006 nan 8.180 nan 0.000 0.562 106 G N -0.305 108.131 108.800 -0.606 0.000 2.733 106 G HA2 0.577 4.537 3.960 -0.000 0.000 0.288 106 G HA3 0.577 4.537 3.960 -0.000 0.000 0.288 106 G C -1.982 172.571 174.900 -0.578 0.000 1.373 106 G CA -0.753 43.815 45.100 -0.887 0.000 0.895 106 G HN 0.855 nan 8.290 nan 0.000 0.479 107 c N 0.885 119.339 118.600 -0.245 0.000 2.397 107 c HA 0.625 5.195 4.570 -0.000 0.000 0.325 107 c C -0.313 173.935 174.090 0.263 0.000 1.201 107 c CA -1.320 55.075 56.329 0.110 0.000 1.377 107 c CB 0.528 43.064 42.510 0.044 0.000 2.038 107 c HN 0.597 nan 8.230 nan 0.000 0.457 108 K N 3.310 123.913 120.400 0.339 0.000 2.466 108 K HA 0.257 4.577 4.320 -0.000 0.000 0.278 108 K C 1.252 177.900 176.600 0.081 0.000 1.048 108 K CA 1.297 57.691 56.287 0.179 0.000 1.088 108 K CB -0.071 32.472 32.500 0.070 0.000 0.884 108 K HN 1.456 nan 8.250 nan 0.000 0.478 109 G N 2.530 111.357 108.800 0.045 0.000 2.175 109 G HA2 -0.294 3.665 3.960 -0.000 0.000 0.244 109 G HA3 -0.294 3.665 3.960 -0.000 0.000 0.244 109 G C 0.632 175.519 174.900 -0.022 0.000 0.982 109 G CA 0.394 45.491 45.100 -0.006 0.000 0.641 109 G HN 0.559 nan 8.290 nan 0.000 0.527 110 M N -0.216 119.390 119.600 0.009 0.000 2.249 110 M HA 0.436 4.915 4.480 -0.000 0.000 0.318 110 M C 1.449 177.740 176.300 -0.015 0.000 0.930 110 M CA 0.787 56.075 55.300 -0.020 0.000 1.080 110 M CB 1.171 33.754 32.600 -0.028 0.000 1.797 110 M HN 1.403 nan 8.290 nan 0.000 0.619 111 G N 1.868 110.687 108.800 0.031 0.000 2.593 111 G HA2 -0.131 3.828 3.960 -0.000 0.000 0.237 111 G HA3 -0.131 3.828 3.960 -0.000 0.000 0.237 111 G C -0.347 174.496 174.900 -0.095 0.000 1.312 111 G CA -0.459 44.656 45.100 0.025 0.000 0.896 111 G HN 0.641 nan 8.290 nan 0.000 0.574 112 A N -1.100 121.645 122.820 -0.124 0.000 2.425 112 A HA 0.531 4.851 4.320 -0.000 0.000 0.249 112 A C 0.693 178.076 177.584 -0.335 0.000 1.084 112 A CA 0.807 52.696 52.037 -0.247 0.000 0.781 112 A CB 0.078 18.991 19.000 -0.146 0.000 1.019 112 A HN 1.779 nan 8.150 nan 0.000 0.490 113 c N 1.718 119.965 118.600 -0.589 0.000 2.319 113 c HA 0.468 5.038 4.570 -0.000 0.000 0.335 113 c C 1.896 175.756 174.090 -0.384 0.000 1.274 113 c CA 0.099 56.033 56.329 -0.659 0.000 1.806 113 c CB 0.742 42.372 42.510 -1.466 0.000 2.329 113 c HN 0.993 nan 8.230 nan 0.000 0.524 114 S N 1.794 117.389 115.700 -0.175 0.000 2.528 114 S HA -0.044 4.426 4.470 -0.000 0.000 0.219 114 S C 0.521 175.155 174.600 0.057 0.000 0.985 114 S CA 0.070 58.243 58.200 -0.046 0.000 0.914 114 S CB -0.366 62.821 63.200 -0.022 0.000 0.776 114 S HN 0.903 nan 8.310 nan 0.000 0.526 115 N N 1.657 120.429 118.700 0.119 0.000 2.476 115 N HA 0.245 4.985 4.740 -0.000 0.000 0.275 115 N C -0.745 175.025 175.510 0.433 0.000 1.190 115 N CA -0.420 52.787 53.050 0.263 0.000 0.977 115 N CB 1.215 39.882 38.487 0.301 0.000 1.200 115 N HN 0.080 nan 8.380 nan 0.000 0.515 116 S N -0.664 115.245 115.700 0.349 0.000 2.537 116 S HA 0.057 4.527 4.470 -0.000 0.000 0.275 116 S C 0.883 175.625 174.600 0.236 0.000 1.272 116 S CA -0.503 57.858 58.200 0.268 0.000 1.050 116 S CB 0.388 63.671 63.200 0.138 0.000 0.961 116 S HN 0.541 nan 8.310 nan 0.000 0.496 117 Q N 2.949 122.743 119.800 -0.009 0.000 2.488 117 Q HA 0.066 4.406 4.340 -0.000 0.000 0.211 117 Q C 1.396 177.360 176.000 -0.060 0.000 0.967 117 Q CA 0.718 56.401 55.803 -0.200 0.000 0.926 117 Q CB 0.033 28.491 28.738 -0.465 0.000 0.992 117 Q HN 0.853 nan 8.270 nan 0.000 0.506 118 G N 0.929 109.724 108.800 -0.007 0.000 3.393 118 G HA2 0.266 4.226 3.960 -0.000 0.000 0.255 118 G HA3 0.266 4.226 3.960 -0.000 0.000 0.255 118 G C 0.466 175.343 174.900 -0.038 0.000 1.097 118 G CA -0.257 44.833 45.100 -0.016 0.000 0.780 118 G HN 0.263 nan 8.290 nan 0.000 0.540 119 I N -2.336 118.187 120.570 -0.078 0.000 2.822 119 I HA 0.866 5.036 4.170 -0.000 0.000 0.312 119 I C 0.324 176.247 176.117 -0.324 0.000 1.011 119 I CA -1.491 59.693 61.300 -0.195 0.000 1.105 119 I CB 1.878 39.736 38.000 -0.237 0.000 1.291 119 I HN -0.062 nan 8.210 nan 0.000 0.474 120 A N 2.889 125.520 122.820 -0.316 0.000 2.407 120 A HA 0.532 4.852 4.320 -0.000 0.000 0.248 120 A C -1.276 175.958 177.584 -0.584 0.000 1.082 120 A CA 0.172 51.961 52.037 -0.414 0.000 0.785 120 A CB -0.060 18.642 19.000 -0.497 0.000 1.020 120 A HN 0.642 nan 8.150 nan 0.000 0.489 121 Y N -0.365 119.798 120.300 -0.227 0.000 2.462 121 Y HA 0.445 4.994 4.550 -0.001 0.000 0.346 121 Y C -0.220 175.534 175.900 -0.243 0.000 0.976 121 Y CA -0.525 57.565 58.100 -0.016 0.000 1.044 121 Y CB 1.538 40.048 38.460 0.084 0.000 1.230 121 Y HN 0.696 nan 8.280 nan 0.000 0.455 122 W N 2.096 123.412 121.300 0.027 0.000 2.520 122 W HA 0.591 5.251 4.660 -0.000 0.000 0.323 122 W C -0.066 176.409 176.519 -0.072 0.000 1.062 122 W CA -0.575 56.644 57.345 -0.210 0.000 1.215 122 W CB 2.177 31.446 29.460 -0.319 0.000 1.340 122 W HN 0.478 nan 8.180 nan 0.000 0.516 123 S N 0.493 116.176 115.700 -0.027 0.000 2.578 123 S HA 0.222 4.692 4.470 -0.000 0.000 0.272 123 S C 0.179 174.817 174.600 0.064 0.000 1.145 123 S CA -0.282 57.989 58.200 0.120 0.000 0.835 123 S CB 1.134 64.411 63.200 0.129 0.000 1.104 123 S HN 0.450 nan 8.310 nan 0.000 0.458 124 T N -0.288 114.355 114.554 0.149 0.000 3.163 124 T HA 0.251 4.601 4.350 -0.000 0.000 0.252 124 T C 0.490 175.227 174.700 0.062 0.000 1.056 124 T CA 0.137 62.296 62.100 0.099 0.000 0.947 124 T CB -0.309 68.629 68.868 0.117 0.000 1.016 124 T HN 0.470 nan 8.240 nan 0.000 0.554 125 D N 1.951 122.382 120.400 0.052 0.000 2.182 125 D HA 0.003 4.643 4.640 -0.000 0.000 0.201 125 D C 0.676 176.919 176.300 -0.094 0.000 0.986 125 D CA 0.733 54.754 54.000 0.035 0.000 0.847 125 D CB -0.134 40.764 40.800 0.162 0.000 0.942 125 D HN 0.473 nan 8.370 nan 0.000 0.467 126 L N 0.991 122.156 121.223 -0.096 0.000 2.356 126 L HA 0.125 4.465 4.340 -0.000 0.000 0.282 126 L C -0.123 176.799 176.870 0.088 0.000 1.132 126 L CA -0.383 54.325 54.840 -0.219 0.000 0.923 126 L CB -0.535 41.609 42.059 0.143 0.000 1.278 126 L HN -0.043 nan 8.230 nan 0.000 0.436 127 F N 1.151 121.222 119.950 0.203 0.000 3.034 127 F HA -0.264 4.263 4.527 -0.000 0.000 0.286 127 F C 1.523 177.441 175.800 0.196 0.000 0.804 127 F CA 0.814 58.932 58.000 0.196 0.000 1.161 127 F CB -2.213 36.921 39.000 0.223 0.000 1.317 127 F HN 0.703 nan 8.300 nan 0.000 0.453 128 G N -1.014 107.932 108.800 0.243 0.000 2.176 128 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.253 128 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.253 128 G C 0.061 175.082 174.900 0.202 0.000 0.979 128 G CA -0.100 45.115 45.100 0.191 0.000 0.641 128 G HN 0.727 nan 8.290 nan 0.000 0.530 129 F N 1.711 121.683 119.950 0.036 0.000 2.411 129 F HA 0.657 5.183 4.527 -0.000 0.000 0.350 129 F C 0.298 176.027 175.800 -0.118 0.000 1.114 129 F CA -2.187 55.739 58.000 -0.123 0.000 1.135 129 F CB 0.515 39.222 39.000 -0.489 0.000 1.120 129 F HN 0.157 nan 8.300 nan 0.000 0.495 130 Y N 6.364 126.189 120.300 -0.793 0.000 2.531 130 Y HA 0.412 4.962 4.550 -0.000 0.000 0.347 130 Y C 0.118 175.590 175.900 -0.713 0.000 1.024 130 Y CA 0.421 58.193 58.100 -0.546 0.000 1.306 130 Y CB 0.105 38.360 38.460 -0.342 0.000 1.149 130 Y HN 0.808 nan 8.280 nan 0.000 0.527 131 T N 2.364 116.480 114.554 -0.730 0.000 2.637 131 T HA 0.344 4.694 4.350 -0.000 0.000 0.303 131 T C -1.065 173.219 174.700 -0.694 0.000 1.288 131 T CA -0.231 61.510 62.100 -0.598 0.000 1.040 131 T CB 0.879 69.559 68.868 -0.315 0.000 1.644 131 T HN 0.488 nan 8.240 nan 0.000 0.480 132 T N 1.583 115.735 114.554 -0.670 0.000 3.016 132 T HA 0.490 4.840 4.350 -0.000 0.000 0.335 132 T C -2.342 172.065 174.700 -0.490 0.000 1.176 132 T CA -1.477 60.150 62.100 -0.788 0.000 0.987 132 T CB 0.889 69.187 68.868 -0.950 0.000 1.073 132 T HN 0.232 nan 8.240 nan 0.000 0.547 133 P HA -0.067 nan 4.420 nan 0.000 0.226 133 P C 1.850 178.835 177.300 -0.524 0.000 1.153 133 P CA 0.756 63.461 63.100 -0.658 0.000 0.777 133 P CB -0.137 30.758 31.700 -1.341 0.000 0.794 134 T N -3.222 111.094 114.554 -0.395 0.000 2.881 134 T HA -0.119 4.231 4.350 -0.000 0.000 0.270 134 T C 0.744 175.405 174.700 -0.065 0.000 1.068 134 T CA 0.822 62.864 62.100 -0.097 0.000 1.131 134 T CB -0.848 67.993 68.868 -0.046 0.000 0.871 134 T HN 0.196 nan 8.240 nan 0.000 0.479 135 N N -0.194 118.441 118.700 -0.108 0.000 2.747 135 N HA 0.462 5.202 4.740 -0.000 0.000 0.262 135 N C -1.720 173.814 175.510 0.040 0.000 1.261 135 N CA -0.594 52.460 53.050 0.007 0.000 0.809 135 N CB 1.475 39.965 38.487 0.004 0.000 1.450 135 N HN 0.219 nan 8.380 nan 0.000 0.560 136 V N 0.672 120.637 119.914 0.084 0.000 3.177 136 V HA 0.581 4.701 4.120 -0.000 0.000 0.287 136 V C -1.357 174.792 176.094 0.092 0.000 1.465 136 V CA -0.213 62.178 62.300 0.151 0.000 1.020 136 V CB 2.295 34.211 31.823 0.155 0.000 1.152 136 V HN 0.684 nan 8.190 nan 0.000 0.448 137 T N 6.019 120.689 114.554 0.193 0.000 2.829 137 T HA 0.688 5.037 4.350 -0.000 0.000 0.280 137 T C -0.909 173.849 174.700 0.095 0.000 0.999 137 T CA -0.391 61.762 62.100 0.088 0.000 0.983 137 T CB 1.147 70.134 68.868 0.199 0.000 0.968 137 T HN 0.543 nan 8.240 nan 0.000 0.446 138 L N 2.535 123.733 121.223 -0.042 0.000 2.346 138 L HA 0.609 4.949 4.340 -0.000 0.000 0.274 138 L C 0.125 176.835 176.870 -0.268 0.000 1.007 138 L CA -0.821 53.898 54.840 -0.202 0.000 0.818 138 L CB 2.008 43.967 42.059 -0.166 0.000 1.284 138 L HN 0.629 nan 8.230 nan 0.000 0.424 139 E N 4.005 124.036 120.200 -0.281 0.000 2.185 139 E HA 0.455 4.805 4.350 -0.000 0.000 0.261 139 E C -1.377 175.085 176.600 -0.231 0.000 0.879 139 E CA -0.628 55.614 56.400 -0.264 0.000 0.756 139 E CB 1.585 31.217 29.700 -0.113 0.000 1.152 139 E HN 0.552 nan 8.360 nan 0.000 0.416 140 M N 3.399 122.875 119.600 -0.207 0.000 2.180 140 M HA 0.313 4.793 4.480 -0.000 0.000 0.350 140 M C -0.281 175.955 176.300 -0.107 0.000 1.125 140 M CA -0.635 54.541 55.300 -0.207 0.000 1.031 140 M CB 1.610 34.073 32.600 -0.228 0.000 1.623 140 M HN 0.457 nan 8.290 nan 0.000 0.451 141 T N 0.035 114.529 114.554 -0.100 0.000 2.906 141 T HA 0.984 5.334 4.350 -0.000 0.000 0.295 141 T C -0.166 174.530 174.700 -0.007 0.000 1.061 141 T CA -0.568 61.507 62.100 -0.042 0.000 1.000 141 T CB 2.440 71.178 68.868 -0.216 0.000 1.103 141 T HN 0.981 nan 8.240 nan 0.000 0.486 142 G N 0.326 109.206 108.800 0.133 0.000 2.335 142 G HA2 0.476 4.436 3.960 -0.000 0.000 0.291 142 G HA3 0.476 4.436 3.960 -0.000 0.000 0.291 142 G C -2.446 172.632 174.900 0.297 0.000 1.261 142 G CA -0.966 44.269 45.100 0.224 0.000 0.871 142 G HN 0.729 nan 8.290 nan 0.000 0.491 143 Y N -0.679 119.909 120.300 0.481 0.000 2.391 143 Y HA 0.617 5.167 4.550 -0.001 0.000 0.341 143 Y C -0.553 175.693 175.900 0.577 0.000 0.965 143 Y CA -0.656 57.779 58.100 0.557 0.000 1.067 143 Y CB 2.406 41.281 38.460 0.691 0.000 1.199 143 Y HN 0.552 nan 8.280 nan 0.000 0.450 144 F N 4.841 125.106 119.950 0.524 0.000 2.411 144 F HA 0.499 5.026 4.527 -0.001 0.000 0.350 144 F C -1.005 175.058 175.800 0.439 0.000 1.114 144 F CA -0.857 57.413 58.000 0.451 0.000 1.135 144 F CB 0.638 39.837 39.000 0.333 0.000 1.120 144 F HN 0.385 nan 8.300 nan 0.000 0.495 145 L N 9.892 131.072 121.223 -0.072 0.000 2.283 145 L HA 0.543 4.883 4.340 -0.000 0.000 0.281 145 L C -2.455 174.279 176.870 -0.225 0.000 1.033 145 L CA -2.623 52.139 54.840 -0.129 0.000 0.848 145 L CB 0.459 42.436 42.059 -0.138 0.000 1.226 145 L HN 0.338 nan 8.230 nan 0.000 0.429 146 P HA 0.257 nan 4.420 nan 0.000 0.276 146 P C -2.408 174.961 177.300 0.116 0.000 1.235 146 P CA -1.362 61.778 63.100 0.067 0.000 0.772 146 P CB 0.523 32.230 31.700 0.012 0.000 0.871 147 P HA -0.012 nan 4.420 nan 0.000 0.235 147 P C 0.286 177.667 177.300 0.134 0.000 1.177 147 P CA 1.169 64.332 63.100 0.105 0.000 0.785 147 P CB 0.681 32.431 31.700 0.083 0.000 0.885 148 Q N -0.472 119.459 119.800 0.218 0.000 2.389 148 Q HA 0.392 4.732 4.340 -0.000 0.000 0.277 148 Q C -1.155 174.944 176.000 0.166 0.000 1.082 148 Q CA -0.429 55.462 55.803 0.146 0.000 0.810 148 Q CB 1.324 30.105 28.738 0.072 0.000 1.374 148 Q HN -0.298 nan 8.270 nan 0.000 0.422 149 T N 2.141 116.743 114.554 0.079 0.000 2.851 149 T HA 0.711 5.060 4.350 -0.000 0.000 0.298 149 T C -0.016 174.549 174.700 -0.225 0.000 0.977 149 T CA 0.731 62.809 62.100 -0.036 0.000 1.126 149 T CB 0.521 69.424 68.868 0.059 0.000 0.916 149 T HN 0.849 nan 8.240 nan 0.000 0.529 150 G N 1.843 110.280 108.800 -0.603 0.000 2.352 150 G HA2 0.272 4.231 3.960 -0.000 0.000 0.283 150 G HA3 0.272 4.231 3.960 -0.000 0.000 0.283 150 G C -1.072 173.309 174.900 -0.864 0.000 1.308 150 G CA -0.966 43.634 45.100 -0.833 0.000 0.892 150 G HN 0.583 nan 8.290 nan 0.000 0.504 151 S N 0.019 115.427 115.700 -0.487 0.000 2.489 151 S HA 0.613 5.082 4.470 -0.000 0.000 0.277 151 S C -1.158 173.259 174.600 -0.306 0.000 1.230 151 S CA -0.033 58.032 58.200 -0.225 0.000 1.053 151 S CB 0.400 63.567 63.200 -0.056 0.000 0.955 151 S HN 0.390 nan 8.310 nan 0.000 0.488 152 Y N 1.316 121.466 120.300 -0.250 0.000 2.352 152 Y HA 0.350 4.899 4.550 -0.001 0.000 0.339 152 Y C 0.723 176.440 175.900 -0.305 0.000 0.992 152 Y CA -0.750 57.149 58.100 -0.335 0.000 1.100 152 Y CB 1.537 39.733 38.460 -0.441 0.000 1.192 152 Y HN 0.402 nan 8.280 nan 0.000 0.458 153 T N 5.317 119.720 114.554 -0.253 0.000 2.821 153 T HA 0.415 4.765 4.350 -0.000 0.000 0.307 153 T C -0.607 173.932 174.700 -0.268 0.000 1.034 153 T CA -0.569 61.431 62.100 -0.167 0.000 0.953 153 T CB -0.331 68.467 68.868 -0.117 0.000 0.968 153 T HN 0.214 nan 8.240 nan 0.000 0.462 154 F N 1.848 121.729 119.950 -0.114 0.000 2.389 154 F HA 0.577 5.103 4.527 -0.001 0.000 0.337 154 F C 1.120 176.821 175.800 -0.166 0.000 1.112 154 F CA -0.206 57.713 58.000 -0.134 0.000 1.192 154 F CB 1.249 40.126 39.000 -0.206 0.000 1.185 154 F HN 0.397 nan 8.300 nan 0.000 0.552 155 S N 2.054 117.769 115.700 0.026 0.000 2.541 155 S HA 0.689 5.159 4.470 -0.000 0.000 0.271 155 S C -1.606 173.025 174.600 0.051 0.000 1.133 155 S CA -0.621 57.560 58.200 -0.032 0.000 0.876 155 S CB 0.553 63.763 63.200 0.016 0.000 1.105 155 S HN 0.280 nan 8.310 nan 0.000 0.470 156 F N 2.661 122.639 119.950 0.048 0.000 2.411 156 F HA 0.594 5.121 4.527 -0.000 0.000 0.352 156 F C 1.158 176.969 175.800 0.018 0.000 1.123 156 F CA -1.136 56.881 58.000 0.029 0.000 1.044 156 F CB 1.231 40.236 39.000 0.008 0.000 1.135 156 F HN 0.767 nan 8.300 nan 0.000 0.461 157 A N 1.882 124.821 122.820 0.199 0.000 1.969 157 A HA 0.105 4.424 4.320 -0.000 0.000 0.218 157 A C 1.056 178.687 177.584 0.078 0.000 1.169 157 A CA 1.829 53.928 52.037 0.104 0.000 0.635 157 A CB -0.189 18.853 19.000 0.070 0.000 0.810 157 A HN 0.690 nan 8.150 nan 0.000 0.445 158 T N -2.971 111.627 114.554 0.074 0.000 2.718 158 T HA 0.500 4.850 4.350 -0.000 0.000 0.306 158 T C -2.106 172.589 174.700 -0.008 0.000 1.485 158 T CA -0.164 61.954 62.100 0.031 0.000 0.997 158 T CB 1.442 70.310 68.868 0.001 0.000 1.504 158 T HN 0.283 nan 8.240 nan 0.000 0.497 159 V N 2.988 122.879 119.914 -0.038 0.000 2.612 159 V HA 0.628 4.748 4.120 -0.000 0.000 0.301 159 V C -1.440 174.611 176.094 -0.072 0.000 1.059 159 V CA -0.711 61.532 62.300 -0.096 0.000 0.886 159 V CB 1.813 33.560 31.823 -0.127 0.000 1.007 159 V HN 0.895 nan 8.190 nan 0.000 0.426 160 D N 2.837 123.228 120.400 -0.014 0.000 2.386 160 D HA 0.356 4.996 4.640 -0.000 0.000 0.247 160 D C -0.082 176.248 176.300 0.050 0.000 1.336 160 D CA -0.186 53.812 54.000 -0.004 0.000 0.976 160 D CB 1.834 42.665 40.800 0.051 0.000 1.257 160 D HN 0.506 nan 8.370 nan 0.000 0.570 161 D N 1.010 121.285 120.400 -0.209 0.000 2.431 161 D HA 0.046 4.685 4.640 -0.000 0.000 0.235 161 D C 0.262 176.202 176.300 -0.600 0.000 0.980 161 D CA 0.527 54.285 54.000 -0.403 0.000 0.912 161 D CB 0.717 41.231 40.800 -0.476 0.000 1.056 161 D HN 0.452 nan 8.370 nan 0.000 0.494 162 S N -0.480 114.815 115.700 -0.675 0.000 2.550 162 S HA 0.756 5.226 4.470 -0.000 0.000 0.270 162 S C -1.219 173.116 174.600 -0.441 0.000 1.145 162 S CA -0.727 57.133 58.200 -0.567 0.000 0.852 162 S CB 2.931 65.699 63.200 -0.721 0.000 1.119 162 S HN 0.194 nan 8.310 nan 0.000 0.465 163 A N 0.865 123.502 122.820 -0.305 0.000 2.605 163 A HA 0.810 5.130 4.320 -0.000 0.000 0.294 163 A C -1.310 176.209 177.584 -0.107 0.000 1.062 163 A CA -0.667 51.234 52.037 -0.227 0.000 0.682 163 A CB 0.806 19.592 19.000 -0.356 0.000 1.278 163 A HN 2.014 nan 8.150 nan 0.000 0.410 164 I N -1.206 119.309 120.570 -0.092 0.000 2.934 164 I HA 0.904 5.073 4.170 -0.000 0.000 0.306 164 I C -1.054 175.126 176.117 0.106 0.000 1.110 164 I CA -1.035 60.187 61.300 -0.130 0.000 1.019 164 I CB 2.023 39.594 38.000 -0.714 0.000 1.227 164 I HN 0.750 nan 8.210 nan 0.000 0.434 165 L N 2.632 123.872 121.223 0.028 0.000 2.410 165 L HA 0.819 5.159 4.340 -0.000 0.000 0.270 165 L C -1.099 175.740 176.870 -0.052 0.000 0.983 165 L CA 0.060 54.876 54.840 -0.041 0.000 0.822 165 L CB 1.970 43.890 42.059 -0.232 0.000 1.285 165 L HN 0.843 nan 8.230 nan 0.000 0.409 166 S N 2.989 118.661 115.700 -0.046 0.000 2.521 166 S HA 0.778 5.247 4.470 -0.000 0.000 0.295 166 S C -1.147 173.359 174.600 -0.157 0.000 1.098 166 S CA -0.535 57.646 58.200 -0.033 0.000 0.999 166 S CB 2.183 65.438 63.200 0.092 0.000 1.034 166 S HN 0.377 nan 8.310 nan 0.000 0.483 167 V N 1.726 121.532 119.914 -0.181 0.000 2.638 167 V HA 0.965 5.084 4.120 -0.000 0.000 0.306 167 V C 0.259 176.302 176.094 -0.084 0.000 1.052 167 V CA -0.147 62.034 62.300 -0.198 0.000 0.885 167 V CB 1.095 32.722 31.823 -0.327 0.000 0.999 167 V HN 1.266 nan 8.190 nan 0.000 0.424 168 G N 2.698 111.462 108.800 -0.060 0.000 2.528 168 G HA2 0.423 4.382 3.960 -0.000 0.000 0.681 168 G HA3 0.423 4.382 3.960 -0.000 0.000 0.681 168 G C -0.112 174.707 174.900 -0.135 0.000 1.340 168 G CA -0.433 44.666 45.100 -0.003 0.000 0.855 168 G HN 1.284 nan 8.290 nan 0.000 0.649 169 G N -0.432 108.295 108.800 -0.121 0.000 2.414 169 G HA2 0.535 4.494 3.960 -0.000 0.000 0.236 169 G HA3 0.535 4.494 3.960 -0.000 0.000 0.236 169 G C 1.190 176.034 174.900 -0.093 0.000 1.293 169 G CA 1.355 46.370 45.100 -0.141 0.000 0.869 169 G HN 2.118 nan 8.290 nan 0.000 0.556 170 S N 0.467 116.118 115.700 -0.083 0.000 3.127 170 S HA -0.213 4.257 4.470 -0.000 0.000 0.281 170 S C 1.238 175.806 174.600 -0.053 0.000 1.293 170 S CA 1.304 59.474 58.200 -0.049 0.000 1.156 170 S CB -1.570 61.607 63.200 -0.038 0.000 1.389 170 S HN 0.669 nan 8.310 nan 0.000 0.672 171 I N -0.697 119.830 120.570 -0.072 0.000 3.650 171 I HA 0.248 4.418 4.170 -0.000 0.000 0.261 171 I C 2.308 178.403 176.117 -0.037 0.000 1.154 171 I CA 0.693 61.957 61.300 -0.059 0.000 1.418 171 I CB -0.566 37.398 38.000 -0.060 0.000 1.539 171 I HN 0.262 nan 8.210 nan 0.000 0.449 172 A N 1.564 124.324 122.820 -0.100 0.000 1.854 172 A HA 0.142 4.462 4.320 -0.000 0.000 0.214 172 A C 0.634 178.275 177.584 0.094 0.000 1.192 172 A CA 1.440 53.443 52.037 -0.057 0.000 0.611 172 A CB -0.242 18.616 19.000 -0.237 0.000 0.832 172 A HN 0.523 nan 8.150 nan 0.000 0.442 173 F N -4.022 115.913 119.950 -0.026 0.000 2.978 173 F HA 0.598 5.125 4.527 -0.000 0.000 0.324 173 F C -1.299 174.488 175.800 -0.022 0.000 1.157 173 F CA -1.529 56.455 58.000 -0.027 0.000 0.879 173 F CB 0.530 39.506 39.000 -0.040 0.000 1.364 173 F HN -0.173 nan 8.300 nan 0.000 0.465 174 E N 0.927 121.299 120.200 0.287 0.000 2.266 174 E HA 0.309 4.659 4.350 -0.000 0.000 0.277 174 E C -0.653 176.102 176.600 0.259 0.000 1.018 174 E CA -0.464 56.032 56.400 0.160 0.000 0.840 174 E CB 1.633 31.403 29.700 0.116 0.000 1.082 174 E HN 0.735 nan 8.360 nan 0.000 0.395 175 C N 1.075 120.459 119.300 0.140 0.000 2.611 175 C HA -0.056 4.404 4.460 -0.000 0.000 0.416 175 C C 1.383 176.506 174.990 0.222 0.000 1.366 175 C CA -0.413 58.733 59.018 0.213 0.000 1.761 175 C CB -1.086 26.709 27.740 0.092 0.000 2.619 175 C HN 0.929 nan 8.230 nan 0.000 0.606 176 C N 1.532 121.015 119.300 0.306 0.000 4.326 176 C HA -0.182 4.278 4.460 -0.000 0.000 0.284 176 C C 1.138 176.235 174.990 0.178 0.000 1.419 176 C CA 1.132 60.253 59.018 0.172 0.000 1.920 176 C CB -2.555 25.200 27.740 0.025 0.000 1.306 176 C HN 1.161 nan 8.230 nan 0.000 0.786 177 A N -1.112 121.855 122.820 0.245 0.000 2.806 177 A HA 0.395 4.715 4.320 -0.000 0.000 0.266 177 A C 1.039 178.629 177.584 0.009 0.000 0.926 177 A CA 0.686 52.801 52.037 0.130 0.000 1.068 177 A CB -0.057 19.016 19.000 0.122 0.000 1.189 177 A HN 0.628 nan 8.150 nan 0.000 0.481 178 Q N 0.557 120.294 119.800 -0.105 0.000 2.181 178 Q HA -0.194 4.146 4.340 -0.000 0.000 0.205 178 Q C 1.005 176.737 176.000 -0.448 0.000 0.980 178 Q CA 2.072 57.459 55.803 -0.693 0.000 0.862 178 Q CB 0.047 28.553 28.738 -0.387 0.000 0.905 178 Q HN 0.807 nan 8.270 nan 0.000 0.429 179 E N -0.133 119.961 120.200 -0.175 0.000 2.479 179 E HA 0.007 4.356 4.350 -0.000 0.000 0.193 179 E C 0.081 176.645 176.600 -0.061 0.000 1.049 179 E CA -0.234 56.105 56.400 -0.101 0.000 0.870 179 E CB 0.389 30.065 29.700 -0.039 0.000 0.944 179 E HN 0.305 nan 8.360 nan 0.000 0.492 180 Q N 1.199 120.963 119.800 -0.060 0.000 2.382 180 Q HA 0.202 4.542 4.340 -0.000 0.000 0.229 180 Q C -2.064 173.928 176.000 -0.013 0.000 1.006 180 Q CA -1.641 54.150 55.803 -0.020 0.000 0.916 180 Q CB -0.327 28.410 28.738 -0.001 0.000 1.235 180 Q HN 0.001 nan 8.270 nan 0.000 0.512 181 P HA 0.080 nan 4.420 nan 0.000 0.269 181 P C -2.344 174.946 177.300 -0.018 0.000 1.217 181 P CA -0.717 62.375 63.100 -0.015 0.000 0.783 181 P CB -0.460 31.224 31.700 -0.028 0.000 0.898 182 P HA 0.103 nan 4.420 nan 0.000 0.271 182 P C 0.003 177.294 177.300 -0.015 0.000 1.218 182 P CA -0.003 63.104 63.100 0.012 0.000 0.780 182 P CB 0.261 31.946 31.700 -0.025 0.000 0.901 183 I N -0.670 119.916 120.570 0.026 0.000 3.021 183 I HA 0.282 4.452 4.170 -0.000 0.000 0.303 183 I C 1.119 177.186 176.117 -0.082 0.000 1.044 183 I CA -0.447 60.829 61.300 -0.040 0.000 1.266 183 I CB 0.530 38.532 38.000 0.003 0.000 1.447 183 I HN 0.326 nan 8.210 nan 0.000 0.593 184 T N -0.881 113.548 114.554 -0.208 0.000 3.107 184 T HA 0.073 4.423 4.350 -0.000 0.000 0.249 184 T C 0.866 175.540 174.700 -0.044 0.000 1.096 184 T CA -0.005 61.902 62.100 -0.321 0.000 1.012 184 T CB -0.452 68.067 68.868 -0.581 0.000 0.977 184 T HN 0.637 nan 8.240 nan 0.000 0.527 185 S N 2.609 118.286 115.700 -0.038 0.000 2.546 185 S HA 0.168 4.637 4.470 -0.000 0.000 0.290 185 S C 1.256 175.757 174.600 -0.166 0.000 1.290 185 S CA 0.199 58.350 58.200 -0.082 0.000 1.069 185 S CB 0.279 63.429 63.200 -0.083 0.000 0.846 185 S HN 0.637 nan 8.310 nan 0.000 0.495 186 T N 1.591 115.953 114.554 -0.321 0.000 3.176 186 T HA 0.207 4.556 4.350 -0.000 0.000 0.263 186 T C 0.367 174.452 174.700 -1.025 0.000 1.021 186 T CA -0.496 61.105 62.100 -0.830 0.000 0.905 186 T CB -0.450 68.184 68.868 -0.390 0.000 1.057 186 T HN 0.499 nan 8.240 nan 0.000 0.558 187 N N 1.798 120.165 118.700 -0.554 0.000 3.254 187 N HA 0.185 4.925 4.740 -0.000 0.000 0.308 187 N C -0.984 174.384 175.510 -0.236 0.000 1.281 187 N CA -1.056 51.802 53.050 -0.320 0.000 1.212 187 N CB -1.071 37.321 38.487 -0.159 0.000 1.478 187 N HN 0.267 nan 8.380 nan 0.000 0.548 188 F N -0.319 119.632 119.950 0.001 0.000 2.518 188 F HA 0.093 4.620 4.527 -0.000 0.000 0.359 188 F C 2.162 177.934 175.800 -0.048 0.000 1.118 188 F CA -0.232 57.756 58.000 -0.020 0.000 1.287 188 F CB 0.156 39.153 39.000 -0.005 0.000 1.132 188 F HN 0.126 nan 8.300 nan 0.000 0.587 189 T N 2.374 116.991 114.554 0.105 0.000 2.770 189 T HA 0.101 4.450 4.350 -0.000 0.000 0.263 189 T C 0.778 175.458 174.700 -0.033 0.000 1.039 189 T CA 1.027 63.120 62.100 -0.012 0.000 1.142 189 T CB -0.114 68.678 68.868 -0.127 0.000 0.868 189 T HN 0.274 nan 8.240 nan 0.000 0.435 190 I N 2.107 122.631 120.570 -0.077 0.000 2.418 190 I HA 0.330 4.500 4.170 -0.000 0.000 0.287 190 I C -0.582 175.507 176.117 -0.046 0.000 1.008 190 I CA -0.910 60.307 61.300 -0.138 0.000 1.104 190 I CB 1.482 39.197 38.000 -0.475 0.000 1.264 190 I HN -0.033 nan 8.210 nan 0.000 0.438 191 N N 5.270 123.978 118.700 0.015 0.000 2.500 191 N HA 0.255 4.994 4.740 -0.000 0.000 0.236 191 N C 0.361 175.865 175.510 -0.010 0.000 1.022 191 N CA -0.176 52.863 53.050 -0.017 0.000 0.935 191 N CB 1.479 40.037 38.487 0.118 0.000 1.147 191 N HN 0.841 nan 8.380 nan 0.000 0.512 192 G N 3.121 111.919 108.800 -0.004 0.000 3.707 192 G HA2 0.110 4.070 3.960 -0.000 0.000 0.286 192 G HA3 0.110 4.070 3.960 -0.000 0.000 0.286 192 G C 0.358 175.189 174.900 -0.114 0.000 1.112 192 G CA -0.313 44.808 45.100 0.036 0.000 0.861 192 G HN 0.528 nan 8.290 nan 0.000 0.534 193 I N 0.780 121.253 120.570 -0.162 0.000 2.618 193 I HA 0.191 4.361 4.170 -0.000 0.000 0.284 193 I C 0.674 176.649 176.117 -0.237 0.000 1.146 193 I CA -1.052 60.116 61.300 -0.221 0.000 1.425 193 I CB 0.733 38.630 38.000 -0.171 0.000 1.383 193 I HN 0.010 nan 8.210 nan 0.000 0.562 194 K N 8.936 129.122 120.400 -0.356 0.000 2.436 194 K HA 0.226 4.546 4.320 -0.000 0.000 0.282 194 K C -2.403 174.017 176.600 -0.299 0.000 1.044 194 K CA -0.998 55.080 56.287 -0.350 0.000 1.028 194 K CB 0.305 32.475 32.500 -0.550 0.000 0.919 194 K HN 0.325 nan 8.250 nan 0.000 0.474 195 P HA -0.050 nan 4.420 nan 0.000 0.269 195 P C -0.208 177.031 177.300 -0.101 0.000 1.215 195 P CA -0.079 62.953 63.100 -0.113 0.000 0.780 195 P CB 0.387 32.083 31.700 -0.007 0.000 0.898 196 W N 0.959 122.286 121.300 0.044 0.000 2.374 196 W HA -0.127 4.533 4.660 -0.001 0.000 0.288 196 W C 2.266 178.808 176.519 0.039 0.000 1.218 196 W CA 1.917 59.291 57.345 0.049 0.000 1.245 196 W CB -1.271 28.213 29.460 0.040 0.000 1.126 196 W HN 0.370 nan 8.180 nan 0.000 0.545 197 D N 0.075 120.614 120.400 0.231 0.000 2.336 197 D HA 0.396 5.035 4.640 -0.000 0.000 0.229 197 D C 1.305 177.658 176.300 0.088 0.000 1.061 197 D CA 0.758 54.843 54.000 0.141 0.000 0.875 197 D CB -0.790 40.076 40.800 0.110 0.000 0.904 197 D HN 0.275 nan 8.370 nan 0.000 0.525 198 G N -1.614 107.227 108.800 0.069 0.000 2.752 198 G HA2 0.400 4.360 3.960 -0.000 0.000 0.234 198 G HA3 0.400 4.360 3.960 -0.000 0.000 0.234 198 G C 0.703 175.611 174.900 0.014 0.000 1.367 198 G CA 0.766 45.883 45.100 0.028 0.000 0.879 198 G HN 2.193 nan 8.290 nan 0.000 0.563 199 S N -3.467 112.233 115.700 -0.001 0.000 4.064 199 S HA 0.458 4.928 4.470 -0.000 0.000 0.651 199 S C 0.909 175.498 174.600 -0.018 0.000 1.268 199 S CA 1.286 59.484 58.200 -0.003 0.000 1.421 199 S CB -1.018 62.189 63.200 0.011 0.000 0.335 199 S HN 3.121 nan 8.310 nan 0.000 1.550 200 L N -2.241 118.975 121.223 -0.012 0.000 1.784 200 L HA 0.086 4.426 4.340 -0.000 0.000 0.501 200 L C -2.142 174.723 176.870 -0.008 0.000 0.733 200 L CA 1.947 56.780 54.840 -0.013 0.000 3.043 200 L CB -1.758 40.282 42.059 -0.031 0.000 0.822 200 L HN 1.098 nan 8.230 nan 0.000 0.721 201 P HA 0.324 nan 4.420 nan 0.000 0.263 201 P C -0.904 176.396 177.300 0.000 0.000 1.247 201 P CA 0.638 63.733 63.100 -0.008 0.000 0.876 201 P CB 0.162 31.849 31.700 -0.022 0.000 0.928 202 D N 0.698 121.106 120.400 0.012 0.000 2.758 202 D HA 0.199 4.839 4.640 -0.000 0.000 0.262 202 D C 0.562 176.880 176.300 0.031 0.000 1.113 202 D CA -0.409 53.600 54.000 0.015 0.000 1.114 202 D CB 0.342 41.148 40.800 0.010 0.000 1.363 202 D HN 0.238 nan 8.370 nan 0.000 0.617 203 N N 0.153 118.871 118.700 0.030 0.000 2.412 203 N HA 0.313 5.053 4.740 -0.000 0.000 0.258 203 N C -0.067 175.466 175.510 0.039 0.000 1.236 203 N CA 0.643 53.718 53.050 0.041 0.000 0.882 203 N CB -0.255 38.246 38.487 0.024 0.000 1.066 203 N HN 0.291 nan 8.380 nan 0.000 0.465 204 I N 0.908 121.511 120.570 0.055 0.000 2.545 204 I HA 0.554 4.724 4.170 -0.000 0.000 0.292 204 I C 0.450 176.546 176.117 -0.034 0.000 1.040 204 I CA -0.729 60.586 61.300 0.025 0.000 1.068 204 I CB 2.403 40.440 38.000 0.062 0.000 1.251 204 I HN 0.748 nan 8.210 nan 0.000 0.424 205 T N 1.231 115.758 114.554 -0.045 0.000 2.887 205 T HA 0.912 5.261 4.350 -0.000 0.000 0.292 205 T C -0.420 174.246 174.700 -0.056 0.000 1.087 205 T CA -0.998 61.065 62.100 -0.061 0.000 1.009 205 T CB 2.301 71.150 68.868 -0.031 0.000 1.203 205 T HN 0.882 nan 8.240 nan 0.000 0.518 206 G N 0.189 108.971 108.800 -0.031 0.000 2.759 206 G HA2 0.566 4.526 3.960 -0.000 0.000 0.297 206 G HA3 0.566 4.526 3.960 -0.000 0.000 0.297 206 G C -1.159 173.778 174.900 0.062 0.000 1.434 206 G CA -0.723 44.377 45.100 -0.000 0.000 0.980 206 G HN 0.833 nan 8.290 nan 0.000 0.531 207 T N 0.310 114.896 114.554 0.053 0.000 2.823 207 T HA 0.685 5.035 4.350 -0.000 0.000 0.279 207 T C -0.785 173.967 174.700 0.086 0.000 0.998 207 T CA -0.622 61.520 62.100 0.071 0.000 0.994 207 T CB 1.959 70.849 68.868 0.037 0.000 0.960 207 T HN 0.818 nan 8.240 nan 0.000 0.448 208 V N 3.444 123.425 119.914 0.111 0.000 2.760 208 V HA 0.538 4.658 4.120 -0.000 0.000 0.309 208 V C -1.779 174.359 176.094 0.074 0.000 1.077 208 V CA -1.002 61.346 62.300 0.079 0.000 0.910 208 V CB 1.867 33.700 31.823 0.017 0.000 1.008 208 V HN 0.906 nan 8.190 nan 0.000 0.424 209 Y N 6.975 127.263 120.300 -0.019 0.000 2.365 209 Y HA 0.674 5.224 4.550 -0.000 0.000 0.340 209 Y C 0.098 175.907 175.900 -0.151 0.000 1.016 209 Y CA -0.058 58.007 58.100 -0.060 0.000 1.196 209 Y CB 1.121 39.544 38.460 -0.061 0.000 1.167 209 Y HN 0.629 nan 8.280 nan 0.000 0.509 210 M N 6.024 125.355 119.600 -0.448 0.000 2.464 210 M HA 0.338 4.818 4.480 -0.000 0.000 0.308 210 M C -1.667 174.438 176.300 -0.326 0.000 1.127 210 M CA -0.779 54.272 55.300 -0.415 0.000 0.913 210 M CB 2.180 34.370 32.600 -0.683 0.000 1.689 210 M HN 0.509 nan 8.290 nan 0.000 0.445 211 Y N 0.782 121.259 120.300 0.296 0.000 2.328 211 Y HA 0.570 5.120 4.550 -0.000 0.000 0.337 211 Y C 0.639 176.806 175.900 0.444 0.000 1.008 211 Y CA -0.832 57.480 58.100 0.354 0.000 1.129 211 Y CB 1.199 39.846 38.460 0.312 0.000 1.185 211 Y HN 0.762 nan 8.280 nan 0.000 0.476 212 A N 2.282 125.342 122.820 0.400 0.000 2.565 212 A HA 0.365 4.685 4.320 -0.000 0.000 0.237 212 A C 1.449 179.166 177.584 0.221 0.000 1.053 212 A CA 0.994 53.192 52.037 0.268 0.000 0.755 212 A CB -0.913 18.195 19.000 0.181 0.000 0.980 212 A HN 1.543 nan 8.150 nan 0.000 0.506 213 G N 0.701 109.532 108.800 0.051 0.000 2.199 213 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.254 213 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.254 213 G C 0.046 174.751 174.900 -0.325 0.000 0.982 213 G CA 0.632 45.632 45.100 -0.166 0.000 0.632 213 G HN 0.846 nan 8.290 nan 0.000 0.529 214 Y N -0.410 119.888 120.300 -0.003 0.000 2.335 214 Y HA 0.643 5.192 4.550 -0.000 0.000 0.323 214 Y C 0.426 176.265 175.900 -0.102 0.000 1.224 214 Y CA -0.826 57.244 58.100 -0.049 0.000 1.241 214 Y CB 0.797 39.225 38.460 -0.053 0.000 1.235 214 Y HN 0.127 nan 8.280 nan 0.000 0.492 215 Y N 1.582 121.960 120.300 0.130 0.000 2.341 215 Y HA 0.290 4.840 4.550 -0.001 0.000 0.340 215 Y C -1.006 175.029 175.900 0.225 0.000 0.997 215 Y CA -0.704 57.543 58.100 0.245 0.000 1.149 215 Y CB 0.375 38.892 38.460 0.095 0.000 1.171 215 Y HN 0.456 nan 8.280 nan 0.000 0.494 216 Y N 4.999 125.584 120.300 0.475 0.000 2.342 216 Y HA 0.342 4.892 4.550 -0.000 0.000 0.338 216 Y C -2.158 173.849 175.900 0.179 0.000 0.965 216 Y CA -2.871 55.399 58.100 0.282 0.000 1.159 216 Y CB 1.021 39.607 38.460 0.209 0.000 1.157 216 Y HN 0.470 nan 8.280 nan 0.000 0.486 217 P HA -0.025 nan 4.420 nan 0.000 0.264 217 P C -0.888 176.213 177.300 -0.331 0.000 1.183 217 P CA 0.402 63.090 63.100 -0.687 0.000 0.763 217 P CB 0.570 31.445 31.700 -1.375 0.000 0.807 218 L N 3.396 124.532 121.223 -0.146 0.000 2.409 218 L HA 0.564 4.904 4.340 -0.000 0.000 0.272 218 L C -0.593 176.325 176.870 0.080 0.000 0.980 218 L CA -0.644 54.171 54.840 -0.042 0.000 0.826 218 L CB 1.662 43.740 42.059 0.031 0.000 1.268 218 L HN 0.181 nan 8.230 nan 0.000 0.407 219 K N 3.997 124.411 120.400 0.022 0.000 2.443 219 K HA 0.719 5.039 4.320 -0.000 0.000 0.252 219 K C -1.983 174.615 176.600 -0.005 0.000 0.933 219 K CA -0.617 55.711 56.287 0.068 0.000 0.792 219 K CB 2.237 34.828 32.500 0.151 0.000 1.185 219 K HN 0.418 nan 8.250 nan 0.000 0.425 220 V N 4.206 124.101 119.914 -0.031 0.000 2.487 220 V HA 0.429 4.549 4.120 -0.000 0.000 0.298 220 V C -0.817 175.221 176.094 -0.095 0.000 1.028 220 V CA -0.878 61.406 62.300 -0.026 0.000 0.860 220 V CB 1.773 33.584 31.823 -0.020 0.000 0.991 220 V HN 0.544 nan 8.190 nan 0.000 0.427 221 V N 5.270 125.113 119.914 -0.118 0.000 2.495 221 V HA 0.535 4.654 4.120 -0.000 0.000 0.298 221 V C -1.124 174.867 176.094 -0.171 0.000 1.031 221 V CA -0.738 61.407 62.300 -0.258 0.000 0.871 221 V CB 1.695 33.274 31.823 -0.407 0.000 0.988 221 V HN 0.802 nan 8.190 nan 0.000 0.432 222 Y N 3.290 123.419 120.300 -0.286 0.000 2.457 222 Y HA 0.734 5.284 4.550 -0.001 0.000 0.343 222 Y C -0.382 175.390 175.900 -0.213 0.000 0.994 222 Y CA -0.413 57.535 58.100 -0.254 0.000 1.031 222 Y CB 2.299 40.627 38.460 -0.221 0.000 1.246 222 Y HN 0.588 nan 8.280 nan 0.000 0.449 223 S N 4.643 119.613 115.700 -1.217 0.000 2.536 223 S HA 0.522 4.991 4.470 -0.000 0.000 0.287 223 S C -1.840 172.080 174.600 -1.133 0.000 1.101 223 S CA -0.687 56.922 58.200 -0.984 0.000 0.950 223 S CB 0.921 63.757 63.200 -0.607 0.000 1.056 223 S HN 0.769 nan 8.310 nan 0.000 0.481 224 N N 1.950 120.248 118.700 -0.669 0.000 2.284 224 N HA 0.689 5.429 4.740 -0.000 0.000 0.300 224 N C 0.134 175.556 175.510 -0.147 0.000 1.047 224 N CA -0.322 52.564 53.050 -0.272 0.000 0.821 224 N CB 1.837 40.317 38.487 -0.013 0.000 1.337 224 N HN 0.576 nan 8.380 nan 0.000 0.482 225 A N 2.139 124.985 122.820 0.043 0.000 2.085 225 A HA 0.404 4.724 4.320 -0.000 0.000 0.208 225 A C 0.099 177.745 177.584 0.103 0.000 1.191 225 A CA 0.314 52.442 52.037 0.151 0.000 0.799 225 A CB 0.336 19.460 19.000 0.207 0.000 0.877 225 A HN 0.447 nan 8.150 nan 0.000 0.473 226 V N -0.939 119.030 119.914 0.091 0.000 3.167 226 V HA 0.468 4.588 4.120 -0.000 0.000 0.293 226 V C 0.689 176.838 176.094 0.092 0.000 1.379 226 V CA 0.387 62.727 62.300 0.067 0.000 1.019 226 V CB 1.626 33.482 31.823 0.056 0.000 1.115 226 V HN 1.594 nan 8.190 nan 0.000 0.442 227 S N 4.269 119.998 115.700 0.048 0.000 4.108 227 S HA -0.287 4.183 4.470 -0.000 0.000 0.550 227 S C 0.494 175.121 174.600 0.044 0.000 1.916 227 S CA 1.522 59.681 58.200 -0.068 0.000 4.207 227 S CB -1.505 61.583 63.200 -0.186 0.000 0.522 227 S HN 1.359 nan 8.310 nan 0.000 0.534 228 W N 3.427 124.759 121.300 0.053 0.000 2.158 228 W HA 0.520 5.180 4.660 -0.001 0.000 0.339 228 W C 0.947 177.564 176.519 0.162 0.000 1.294 228 W CA 0.438 57.815 57.345 0.052 0.000 1.231 228 W CB 0.161 29.596 29.460 -0.041 0.000 1.143 228 W HN 0.981 nan 8.180 nan 0.000 0.571 229 G N 1.217 110.280 108.800 0.439 0.000 2.643 229 G HA2 0.606 4.565 3.960 -0.000 0.000 0.305 229 G HA3 0.606 4.565 3.960 -0.000 0.000 0.305 229 G C -1.446 173.579 174.900 0.210 0.000 1.387 229 G CA -0.376 44.945 45.100 0.368 0.000 0.982 229 G HN 0.207 nan 8.290 nan 0.000 0.501 230 T N 1.113 115.742 114.554 0.124 0.000 3.071 230 T HA 0.517 4.867 4.350 -0.000 0.000 0.311 230 T C -1.281 173.360 174.700 -0.098 0.000 1.042 230 T CA -0.389 61.710 62.100 -0.001 0.000 1.028 230 T CB 1.703 70.586 68.868 0.024 0.000 1.068 230 T HN 0.559 nan 8.240 nan 0.000 0.451 231 L N 4.865 125.971 121.223 -0.195 0.000 2.564 231 L HA 0.434 4.773 4.340 -0.000 0.000 0.259 231 L C -2.982 173.810 176.870 -0.130 0.000 1.101 231 L CA -1.307 53.371 54.840 -0.269 0.000 0.900 231 L CB 1.629 43.387 42.059 -0.502 0.000 1.110 231 L HN 0.283 nan 8.230 nan 0.000 0.468 232 P HA 0.423 nan 4.420 nan 0.000 0.288 232 P C -0.638 176.767 177.300 0.174 0.000 1.363 232 P CA 0.072 63.214 63.100 0.069 0.000 0.837 232 P CB 0.650 32.387 31.700 0.062 0.000 0.981 233 I N 2.603 123.305 120.570 0.220 0.000 2.353 233 I HA 0.454 4.624 4.170 -0.000 0.000 0.293 233 I C 0.657 177.012 176.117 0.397 0.000 0.992 233 I CA -0.111 61.392 61.300 0.339 0.000 1.268 233 I CB 1.388 39.542 38.000 0.257 0.000 1.387 233 I HN 0.336 nan 8.210 nan 0.000 0.478 234 S N 5.040 120.955 115.700 0.359 0.000 2.651 234 S HA 0.784 5.254 4.470 -0.000 0.000 0.279 234 S C -1.158 173.554 174.600 0.186 0.000 1.148 234 S CA -0.810 57.553 58.200 0.271 0.000 0.837 234 S CB 2.367 65.620 63.200 0.088 0.000 1.138 234 S HN 0.422 nan 8.310 nan 0.000 0.478 235 V N 0.531 120.405 119.914 -0.066 0.000 2.760 235 V HA 0.583 4.703 4.120 -0.000 0.000 0.309 235 V C -1.120 174.782 176.094 -0.319 0.000 1.077 235 V CA -0.507 61.592 62.300 -0.335 0.000 0.910 235 V CB 1.679 33.142 31.823 -0.599 0.000 1.008 235 V HN 1.084 nan 8.190 nan 0.000 0.424 236 E N 5.738 125.750 120.200 -0.314 0.000 2.200 236 E HA 0.493 4.843 4.350 -0.000 0.000 0.283 236 E C -0.877 175.501 176.600 -0.371 0.000 1.015 236 E CA -0.537 55.699 56.400 -0.274 0.000 0.819 236 E CB 1.159 30.734 29.700 -0.209 0.000 1.081 236 E HN 0.688 nan 8.360 nan 0.000 0.397 237 L N 5.384 126.387 121.223 -0.366 0.000 2.456 237 L HA 0.237 4.576 4.340 -0.000 0.000 0.257 237 L C -1.575 174.971 176.870 -0.541 0.000 1.162 237 L CA -1.901 52.610 54.840 -0.548 0.000 0.808 237 L CB 0.227 42.109 42.059 -0.296 0.000 1.136 237 L HN 0.501 nan 8.230 nan 0.000 0.466 238 P HA -0.188 nan 4.420 nan 0.000 0.217 238 P C 0.624 177.778 177.300 -0.243 0.000 1.148 238 P CA 1.254 64.097 63.100 -0.428 0.000 0.828 238 P CB -0.019 31.436 31.700 -0.409 0.000 0.783 239 D N -2.005 118.275 120.400 -0.201 0.000 2.363 239 D HA 0.040 4.680 4.640 -0.000 0.000 0.226 239 D C 1.447 177.679 176.300 -0.113 0.000 1.020 239 D CA 0.829 54.756 54.000 -0.122 0.000 0.892 239 D CB -0.970 39.781 40.800 -0.082 0.000 0.900 239 D HN 0.250 nan 8.370 nan 0.000 0.531 240 G N -0.138 108.574 108.800 -0.147 0.000 2.195 240 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.246 240 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.246 240 G C 0.538 175.369 174.900 -0.114 0.000 0.984 240 G CA 0.479 45.505 45.100 -0.123 0.000 0.633 240 G HN 0.813 nan 8.290 nan 0.000 0.525 241 T N -0.732 113.753 114.554 -0.114 0.000 2.868 241 T HA 0.583 4.932 4.350 -0.000 0.000 0.292 241 T C 0.090 174.710 174.700 -0.134 0.000 1.028 241 T CA 0.653 62.693 62.100 -0.100 0.000 1.059 241 T CB 1.997 70.821 68.868 -0.073 0.000 0.991 241 T HN 0.353 nan 8.240 nan 0.000 0.531 242 T N 1.758 116.239 114.554 -0.122 0.000 2.829 242 T HA 0.538 4.888 4.350 -0.000 0.000 0.280 242 T C -0.509 174.089 174.700 -0.169 0.000 0.999 242 T CA -0.639 61.371 62.100 -0.150 0.000 0.983 242 T CB 1.362 70.164 68.868 -0.110 0.000 0.968 242 T HN 0.607 nan 8.240 nan 0.000 0.446 243 V N 3.245 122.995 119.914 -0.272 0.000 2.370 243 V HA 0.537 4.657 4.120 -0.000 0.000 0.283 243 V C -0.075 175.811 176.094 -0.348 0.000 1.023 243 V CA -0.560 61.520 62.300 -0.366 0.000 0.857 243 V CB 1.587 33.012 31.823 -0.664 0.000 0.985 243 V HN 0.954 nan 8.190 nan 0.000 0.443 244 S N 3.511 119.104 115.700 -0.178 0.000 2.502 244 S HA 0.527 4.997 4.470 -0.000 0.000 0.304 244 S C 0.077 174.727 174.600 0.083 0.000 1.097 244 S CA -0.571 57.625 58.200 -0.008 0.000 1.045 244 S CB 1.528 64.740 63.200 0.021 0.000 1.019 244 S HN 0.967 nan 8.310 nan 0.000 0.481 245 D N 1.566 122.139 120.400 0.288 0.000 4.018 245 D HA -0.201 4.439 4.640 -0.000 0.000 0.207 245 D C 0.165 176.706 176.300 0.402 0.000 1.219 245 D CA 1.617 55.804 54.000 0.312 0.000 2.366 245 D CB -0.826 40.077 40.800 0.172 0.000 1.202 245 D HN 0.588 nan 8.370 nan 0.000 0.414 246 N N 0.691 119.544 118.700 0.255 0.000 2.462 246 N HA 0.242 4.982 4.740 -0.000 0.000 0.242 246 N C -0.616 175.035 175.510 0.235 0.000 1.010 246 N CA -0.084 53.111 53.050 0.242 0.000 0.939 246 N CB -0.124 38.444 38.487 0.136 0.000 1.127 246 N HN 0.045 nan 8.380 nan 0.000 0.509 247 F N 0.888 120.920 119.950 0.137 0.000 2.668 247 F HA 0.249 4.776 4.527 -0.001 0.000 0.297 247 F C 1.120 177.038 175.800 0.197 0.000 1.124 247 F CA -0.470 57.654 58.000 0.206 0.000 1.353 247 F CB -0.259 38.861 39.000 0.199 0.000 0.992 247 F HN 0.488 nan 8.300 nan 0.000 0.524 248 E N 0.184 120.521 120.200 0.229 0.000 2.465 248 E HA 0.265 4.615 4.350 -0.000 0.000 0.260 248 E C 1.373 177.981 176.600 0.015 0.000 0.980 248 E CA 1.076 57.522 56.400 0.076 0.000 0.927 248 E CB 0.234 29.968 29.700 0.057 0.000 0.934 248 E HN 0.562 nan 8.360 nan 0.000 0.459 249 G N 3.575 112.297 108.800 -0.131 0.000 2.213 249 G HA2 -0.320 3.639 3.960 -0.000 0.000 0.236 249 G HA3 -0.320 3.639 3.960 -0.000 0.000 0.236 249 G C 0.420 175.104 174.900 -0.359 0.000 0.991 249 G CA 0.444 45.414 45.100 -0.217 0.000 0.629 249 G HN 0.637 nan 8.290 nan 0.000 0.517 250 Y N -0.104 120.129 120.300 -0.111 0.000 2.483 250 Y HA 0.485 5.034 4.550 -0.001 0.000 0.258 250 Y C 1.301 177.096 175.900 -0.176 0.000 1.083 250 Y CA 0.476 58.459 58.100 -0.195 0.000 1.283 250 Y CB 0.983 39.324 38.460 -0.199 0.000 1.178 250 Y HN 0.623 nan 8.280 nan 0.000 0.515 251 V N -2.456 117.389 119.914 -0.115 0.000 2.604 251 V HA 0.671 4.790 4.120 -0.000 0.000 0.305 251 V C -1.449 174.361 176.094 -0.473 0.000 1.043 251 V CA -1.217 61.063 62.300 -0.033 0.000 0.888 251 V CB 1.406 33.313 31.823 0.140 0.000 0.995 251 V HN 0.051 nan 8.190 nan 0.000 0.429 252 Y N 1.084 121.532 120.300 0.247 0.000 2.615 252 Y HA 0.787 5.336 4.550 -0.000 0.000 0.341 252 Y C 0.308 176.308 175.900 0.166 0.000 1.089 252 Y CA -0.681 57.492 58.100 0.121 0.000 1.049 252 Y CB 2.650 41.153 38.460 0.072 0.000 1.296 252 Y HN 0.764 nan 8.280 nan 0.000 0.470 253 S N 0.965 116.736 115.700 0.117 0.000 2.566 253 S HA 0.781 5.251 4.470 -0.000 0.000 0.298 253 S C -1.710 172.780 174.600 -0.183 0.000 1.083 253 S CA -0.744 57.540 58.200 0.139 0.000 0.978 253 S CB 1.072 64.311 63.200 0.065 0.000 1.073 253 S HN 0.394 nan 8.310 nan 0.000 0.491 254 F N 0.961 121.008 119.950 0.160 0.000 2.561 254 F HA 0.338 4.865 4.527 -0.000 0.000 0.313 254 F C -0.039 175.794 175.800 0.055 0.000 1.126 254 F CA -0.999 57.015 58.000 0.023 0.000 0.918 254 F CB 1.317 40.239 39.000 -0.130 0.000 1.199 254 F HN 0.361 nan 8.300 nan 0.000 0.444 255 D N 2.035 122.544 120.400 0.182 0.000 2.449 255 D HA 0.019 4.659 4.640 -0.000 0.000 0.236 255 D C -0.340 176.032 176.300 0.119 0.000 1.149 255 D CA 0.278 54.346 54.000 0.113 0.000 0.878 255 D CB 0.547 41.389 40.800 0.071 0.000 1.198 255 D HN 0.363 nan 8.370 nan 0.000 0.446 256 D N 0.825 121.273 120.400 0.079 0.000 2.506 256 D HA 0.048 4.688 4.640 -0.000 0.000 0.234 256 D C -0.069 176.260 176.300 0.049 0.000 1.143 256 D CA 0.695 54.735 54.000 0.067 0.000 0.871 256 D CB 0.407 41.231 40.800 0.039 0.000 1.190 256 D HN 0.191 nan 8.370 nan 0.000 0.459 257 D N 2.212 122.634 120.400 0.038 0.000 2.364 257 D HA 0.110 4.749 4.640 -0.000 0.000 0.251 257 D C 0.664 176.971 176.300 0.012 0.000 1.282 257 D CA -0.417 53.592 54.000 0.014 0.000 0.927 257 D CB 0.143 40.940 40.800 -0.006 0.000 1.267 257 D HN 0.186 nan 8.370 nan 0.000 0.531 258 L N 0.834 122.067 121.223 0.017 0.000 2.551 258 L HA 0.022 4.362 4.340 -0.000 0.000 0.228 258 L C 1.482 178.356 176.870 0.007 0.000 1.153 258 L CA 0.502 55.352 54.840 0.016 0.000 0.851 258 L CB -0.095 41.974 42.059 0.017 0.000 0.959 258 L HN 0.166 nan 8.230 nan 0.000 0.451 259 S N -1.420 114.281 115.700 0.002 0.000 2.556 259 S HA -0.016 4.454 4.470 -0.000 0.000 0.216 259 S C 0.907 175.501 174.600 -0.009 0.000 0.970 259 S CA -0.083 58.115 58.200 -0.002 0.000 0.912 259 S CB 0.016 63.215 63.200 -0.002 0.000 0.790 259 S HN 0.366 nan 8.310 nan 0.000 0.504 260 Q N 1.815 121.605 119.800 -0.016 0.000 2.381 260 Q HA 0.228 4.567 4.340 -0.000 0.000 0.243 260 Q C 0.318 176.304 176.000 -0.024 0.000 1.154 260 Q CA -0.205 55.581 55.803 -0.028 0.000 0.899 260 Q CB 0.202 28.908 28.738 -0.052 0.000 1.396 260 Q HN 0.194 nan 8.270 nan 0.000 0.485 261 S N 3.033 118.723 115.700 -0.016 0.000 2.382 261 S HA -0.147 4.323 4.470 -0.000 0.000 0.228 261 S C 1.205 175.799 174.600 -0.011 0.000 1.027 261 S CA 1.507 59.700 58.200 -0.010 0.000 0.991 261 S CB -0.059 63.138 63.200 -0.006 0.000 0.823 261 S HN 0.818 nan 8.310 nan 0.000 0.469 262 N N 1.417 120.108 118.700 -0.015 0.000 2.314 262 N HA -0.001 4.738 4.740 -0.000 0.000 0.200 262 N C 1.423 176.914 175.510 -0.031 0.000 1.135 262 N CA 0.589 53.634 53.050 -0.009 0.000 0.835 262 N CB -1.313 37.177 38.487 0.006 0.000 0.989 262 N HN 0.618 nan 8.380 nan 0.000 0.478 263 C N -1.885 117.388 119.300 -0.045 0.000 2.435 263 C HA 0.107 4.566 4.460 -0.000 0.000 0.279 263 C C 0.909 175.860 174.990 -0.064 0.000 1.321 263 C CA -0.175 58.800 59.018 -0.071 0.000 1.752 263 C CB -1.559 26.137 27.740 -0.074 0.000 1.959 263 C HN 0.271 nan 8.230 nan 0.000 0.500 264 T N 3.329 117.855 114.554 -0.047 0.000 2.817 264 T HA 0.508 4.858 4.350 -0.000 0.000 0.293 264 T C -0.145 174.504 174.700 -0.086 0.000 0.964 264 T CA 0.236 62.304 62.100 -0.053 0.000 1.085 264 T CB 0.815 69.663 68.868 -0.033 0.000 0.921 264 T HN 0.225 nan 8.240 nan 0.000 0.502 265 I N 6.101 126.593 120.570 -0.129 0.000 2.460 265 I HA 0.274 4.444 4.170 -0.000 0.000 0.277 265 I C -1.983 174.038 176.117 -0.160 0.000 1.057 265 I CA -3.028 58.151 61.300 -0.202 0.000 1.179 265 I CB 0.825 38.625 38.000 -0.333 0.000 1.329 265 I HN 0.343 nan 8.210 nan 0.000 0.478 266 P HA -0.062 nan 4.420 nan 0.000 0.223 266 P C 0.203 177.458 177.300 -0.075 0.000 1.151 266 P CA 1.291 64.349 63.100 -0.071 0.000 0.787 266 P CB 0.398 32.074 31.700 -0.040 0.000 0.788 267 D N -2.258 118.082 120.400 -0.099 0.000 2.364 267 D HA 0.163 4.803 4.640 -0.000 0.000 0.251 267 D C -2.236 173.937 176.300 -0.212 0.000 1.282 267 D CA -2.135 51.798 54.000 -0.111 0.000 0.927 267 D CB 0.800 41.560 40.800 -0.066 0.000 1.267 267 D HN -0.144 nan 8.370 nan 0.000 0.531 268 P HA -0.134 nan 4.420 nan 0.000 0.219 268 P C 1.475 178.332 177.300 -0.738 0.000 1.146 268 P CA 0.967 63.640 63.100 -0.712 0.000 0.808 268 P CB 0.252 31.396 31.700 -0.928 0.000 0.779 269 S N -0.417 114.815 115.700 -0.780 0.000 2.442 269 S HA -0.134 4.336 4.470 -0.000 0.000 0.236 269 S C 1.674 176.078 174.600 -0.328 0.000 1.007 269 S CA 1.294 59.027 58.200 -0.778 0.000 0.965 269 S CB -1.258 61.769 63.200 -0.290 0.000 0.773 269 S HN 0.339 nan 8.310 nan 0.000 0.504 270 I N -3.181 117.266 120.570 -0.206 0.000 4.456 270 I HA 0.380 4.549 4.170 -0.000 0.000 0.329 270 I C 1.104 177.194 176.117 -0.045 0.000 1.313 270 I CA -0.646 60.598 61.300 -0.093 0.000 1.205 270 I CB -0.415 37.550 38.000 -0.058 0.000 1.179 270 I HN 0.197 nan 8.210 nan 0.000 0.419 271 H N 0.000 118.993 119.070 -0.129 0.000 2.539 271 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 271 H CA 0.000 56.023 56.048 -0.041 0.000 1.023 271 H CB 0.000 29.737 29.762 -0.042 0.000 1.292 271 H HN 0.000 nan 8.280 nan 0.000 0.496