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 1onk_1_B DATA FIRST_RESID 1 DATA SEQUENCE DDVTCSASEP TVRIVGRNGM RVDVRDDDFH DGNQIQLWPS KSNNDPNQLW DATA SEQUENCE TIKRDGTIRS NGScLTTYGY TAGVYVMIFD cNTAVREATI WQIWDNGTII DATA SEQUENCE NPRSNLVLAA SSGIKGTTLT VQTLDYTLGQ GWLAGNDTAP REVTIYGFRD DATA SEQUENCE LcMESNGGSV WVETcDSSQK NQKWALYGDG SIRPKQNQDQ cLTSGRDSVS DATA SEQUENCE TVINIVScSG ASGSQRWVFT NEGAILNLKN GLAMDVAQAN PKLRRIIIYP DATA SEQUENCE ATGKPNQMWL PVF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.307 176.300 0.011 0.000 2.045 1 D CA 0.000 54.004 54.000 0.007 0.000 0.868 1 D CB 0.000 40.805 40.800 0.008 0.000 0.688 2 D N 0.330 120.738 120.400 0.012 0.000 2.479 2 D HA 0.331 4.971 4.640 0.000 0.000 0.247 2 D C -0.706 175.607 176.300 0.021 0.000 1.119 2 D CA -0.357 53.654 54.000 0.019 0.000 0.922 2 D CB 1.025 41.836 40.800 0.019 0.000 1.014 2 D HN 0.233 nan 8.370 nan 0.000 0.510 3 V N 3.536 123.464 119.914 0.022 0.000 2.446 3 V HA 0.254 4.374 4.120 0.000 0.000 0.276 3 V C 0.686 176.796 176.094 0.026 0.000 1.030 3 V CA 0.394 62.708 62.300 0.022 0.000 1.033 3 V CB 0.706 32.541 31.823 0.021 0.000 0.993 3 V HN 0.646 nan 8.190 nan 0.000 0.477 4 T N 1.339 115.909 114.554 0.027 0.000 2.900 4 T HA 0.529 4.879 4.350 0.000 0.000 0.303 4 T C -0.461 174.256 174.700 0.028 0.000 1.142 4 T CA -0.677 61.442 62.100 0.031 0.000 1.007 4 T CB 1.638 70.528 68.868 0.036 0.000 1.156 4 T HN 0.834 nan 8.240 nan 0.000 0.490 5 C N 0.584 119.902 119.300 0.029 0.000 3.421 5 C HA 0.708 5.168 4.460 0.000 0.000 0.194 5 C C 0.304 175.311 174.990 0.028 0.000 1.418 5 C CA -0.945 58.089 59.018 0.027 0.000 1.226 5 C CB -1.753 26.001 27.740 0.023 0.000 1.875 5 C HN 0.970 nan 8.230 nan 0.000 0.561 6 S N 0.420 116.139 115.700 0.032 0.000 2.632 6 S HA 0.824 5.294 4.470 0.000 0.000 0.271 6 S C 0.627 175.246 174.600 0.031 0.000 1.260 6 S CA 0.185 58.405 58.200 0.033 0.000 1.010 6 S CB 1.925 65.149 63.200 0.040 0.000 0.965 6 S HN 1.440 nan 8.310 nan 0.000 0.534 7 A N 0.581 123.419 122.820 0.030 0.000 2.480 7 A HA 0.510 4.830 4.320 0.000 0.000 0.191 7 A C 0.768 178.369 177.584 0.029 0.000 1.503 7 A CA -0.230 51.824 52.037 0.027 0.000 1.110 7 A CB 0.013 19.026 19.000 0.023 0.000 1.401 7 A HN 0.576 nan 8.150 nan 0.000 0.533 8 S N 0.340 116.058 115.700 0.031 0.000 2.713 8 S HA 0.533 5.003 4.470 0.000 0.000 0.283 8 S C -0.485 174.138 174.600 0.037 0.000 1.161 8 S CA -0.393 57.825 58.200 0.031 0.000 0.999 8 S CB 0.960 64.177 63.200 0.028 0.000 1.039 8 S HN 0.387 nan 8.310 nan 0.000 0.548 9 E N 2.158 122.380 120.200 0.036 0.000 2.675 9 E HA 0.268 4.618 4.350 0.000 0.000 0.236 9 E C -2.501 174.124 176.600 0.043 0.000 1.059 9 E CA -1.562 54.864 56.400 0.044 0.000 0.775 9 E CB 1.110 30.835 29.700 0.042 0.000 1.356 9 E HN 0.357 nan 8.360 nan 0.000 0.403 10 P HA 0.104 nan 4.420 nan 0.000 0.274 10 P C -0.455 176.879 177.300 0.056 0.000 1.231 10 P CA -0.338 62.790 63.100 0.046 0.000 0.790 10 P CB 1.136 32.866 31.700 0.049 0.000 0.951 11 T N 1.283 115.867 114.554 0.049 0.000 2.791 11 T HA 0.489 4.839 4.350 0.000 0.000 0.288 11 T C 0.003 174.743 174.700 0.067 0.000 0.999 11 T CA -0.369 61.765 62.100 0.056 0.000 0.952 11 T CB 0.579 69.460 68.868 0.022 0.000 0.938 11 T HN 0.381 nan 8.240 nan 0.000 0.444 12 V N 1.407 121.387 119.914 0.109 0.000 3.181 12 V HA 0.689 4.809 4.120 0.000 0.000 0.308 12 V C -0.271 175.928 176.094 0.174 0.000 1.214 12 V CA -1.766 60.601 62.300 0.111 0.000 1.053 12 V CB 1.738 33.619 31.823 0.096 0.000 1.069 12 V HN 0.717 nan 8.190 nan 0.000 0.441 13 R N 0.883 121.474 120.500 0.153 0.000 2.707 13 R HA 0.650 4.990 4.340 0.000 0.000 0.270 13 R C -0.836 175.571 176.300 0.177 0.000 1.083 13 R CA -0.311 55.912 56.100 0.204 0.000 1.182 13 R CB 0.499 30.890 30.300 0.151 0.000 1.084 13 R HN 0.699 nan 8.270 nan 0.000 0.528 14 I N 1.242 121.913 120.570 0.167 0.000 2.468 14 I HA 0.206 4.376 4.170 0.000 0.000 0.284 14 I C -0.642 175.574 176.117 0.164 0.000 1.038 14 I CA -0.833 60.512 61.300 0.074 0.000 1.083 14 I CB 1.938 39.836 38.000 -0.171 0.000 1.223 14 I HN 0.234 nan 8.210 nan 0.000 0.443 15 V N 6.043 126.081 119.914 0.207 0.000 2.612 15 V HA 0.922 5.042 4.120 0.000 0.000 0.301 15 V C 0.260 176.540 176.094 0.311 0.000 1.046 15 V CA 0.288 62.726 62.300 0.230 0.000 0.946 15 V CB 1.671 33.573 31.823 0.132 0.000 1.003 15 V HN 0.927 nan 8.190 nan 0.000 0.459 16 G N 4.672 113.611 108.800 0.232 0.000 3.100 16 G HA2 0.330 4.290 3.960 0.000 0.000 0.174 16 G HA3 0.330 4.290 3.960 0.000 0.000 0.174 16 G C -0.443 174.361 174.900 -0.161 0.000 1.136 16 G CA -1.020 44.003 45.100 -0.128 0.000 0.881 16 G HN 0.769 nan 8.290 nan 0.000 0.616 17 R N 0.796 121.082 120.500 -0.357 0.000 2.486 17 R HA -0.025 4.315 4.340 0.000 0.000 0.304 17 R C 0.119 176.400 176.300 -0.032 0.000 0.913 17 R CA 1.057 57.042 56.100 -0.193 0.000 1.124 17 R CB -0.219 29.951 30.300 -0.216 0.000 0.891 17 R HN 0.515 nan 8.270 nan 0.000 0.410 18 N N 2.545 121.257 118.700 0.021 0.000 2.741 18 N HA -0.203 4.537 4.740 0.000 0.000 0.251 18 N C 0.599 176.263 175.510 0.256 0.000 1.112 18 N CA 1.596 54.696 53.050 0.082 0.000 0.750 18 N CB -1.399 37.094 38.487 0.009 0.000 1.119 18 N HN 0.981 nan 8.380 nan 0.000 0.561 19 G N -1.653 107.318 108.800 0.286 0.000 2.176 19 G HA2 -0.344 3.616 3.960 0.000 0.000 0.253 19 G HA3 -0.344 3.616 3.960 0.000 0.000 0.253 19 G C 0.176 175.135 174.900 0.099 0.000 0.979 19 G CA 0.670 45.870 45.100 0.167 0.000 0.641 19 G HN 0.398 nan 8.290 nan 0.000 0.530 20 M N -0.458 119.204 119.600 0.103 0.000 2.283 20 M HA 0.657 5.138 4.480 0.000 0.000 0.314 20 M C 0.801 177.213 176.300 0.187 0.000 1.153 20 M CA -0.400 54.967 55.300 0.112 0.000 1.084 20 M CB 0.969 33.621 32.600 0.088 0.000 1.468 20 M HN 0.114 nan 8.290 nan 0.000 0.474 21 R N 0.041 120.670 120.500 0.215 0.000 2.668 21 R HA 0.522 4.862 4.340 0.000 0.000 0.279 21 R C -1.192 175.262 176.300 0.256 0.000 0.976 21 R CA -0.633 55.611 56.100 0.240 0.000 0.978 21 R CB 1.217 31.652 30.300 0.226 0.000 1.133 21 R HN 0.423 nan 8.270 nan 0.000 0.484 22 V N 2.643 122.658 119.914 0.170 0.000 2.479 22 V HA 0.123 4.243 4.120 0.000 0.000 0.281 22 V C -0.077 176.224 176.094 0.345 0.000 1.031 22 V CA 0.367 62.699 62.300 0.053 0.000 1.038 22 V CB 0.538 32.081 31.823 -0.466 0.000 0.981 22 V HN 0.633 nan 8.190 nan 0.000 0.478 23 D N 4.159 124.731 120.400 0.286 0.000 2.936 23 D HA 0.247 4.887 4.640 0.000 0.000 0.238 23 D C -0.817 175.551 176.300 0.114 0.000 1.248 23 D CA -0.439 53.699 54.000 0.230 0.000 0.903 23 D CB 2.507 43.423 40.800 0.193 0.000 1.544 23 D HN 0.252 nan 8.370 nan 0.000 0.543 24 V N 4.842 124.759 119.914 0.004 0.000 2.415 24 V HA 0.154 4.274 4.120 0.000 0.000 0.267 24 V C 1.244 177.159 176.094 -0.299 0.000 1.042 24 V CA -0.272 61.913 62.300 -0.192 0.000 1.000 24 V CB 0.308 31.806 31.823 -0.542 0.000 1.015 24 V HN 0.447 nan 8.190 nan 0.000 0.478 25 R N 4.237 124.593 120.500 -0.239 0.000 2.538 25 R HA -0.029 4.311 4.340 0.000 0.000 0.282 25 R C 0.882 176.991 176.300 -0.318 0.000 1.009 25 R CA 0.692 56.617 56.100 -0.292 0.000 1.063 25 R CB -0.113 30.056 30.300 -0.218 0.000 0.945 25 R HN 0.905 nan 8.270 nan 0.000 0.414 26 D N 2.708 122.891 120.400 -0.361 0.000 3.059 26 D HA -0.225 4.415 4.640 0.000 0.000 0.220 26 D C -0.735 175.424 176.300 -0.236 0.000 1.169 26 D CA 1.858 55.691 54.000 -0.278 0.000 0.902 26 D CB -0.892 39.788 40.800 -0.200 0.000 1.116 26 D HN 0.927 nan 8.370 nan 0.000 0.417 27 D N -0.907 119.311 120.400 -0.304 0.000 2.945 27 D HA -0.232 4.408 4.640 0.000 0.000 0.225 27 D C -0.411 175.704 176.300 -0.307 0.000 1.158 27 D CA 1.242 55.081 54.000 -0.267 0.000 0.805 27 D CB -1.083 39.682 40.800 -0.058 0.000 1.098 27 D HN 0.595 nan 8.370 nan 0.000 0.426 28 D N -0.300 119.844 120.400 -0.427 0.000 2.373 28 D HA 0.224 4.864 4.640 0.000 0.000 0.227 28 D C 0.121 176.180 176.300 -0.402 0.000 1.091 28 D CA -0.562 53.293 54.000 -0.241 0.000 0.840 28 D CB 0.030 40.765 40.800 -0.108 0.000 1.060 28 D HN -0.013 nan 8.370 nan 0.000 0.502 29 F N 1.901 121.741 119.950 -0.182 0.000 2.660 29 F HA 0.210 4.737 4.527 0.000 0.000 0.297 29 F C 0.762 176.410 175.800 -0.254 0.000 1.132 29 F CA -0.585 57.298 58.000 -0.195 0.000 1.372 29 F CB -0.289 38.581 39.000 -0.217 0.000 1.003 29 F HN 0.327 nan 8.300 nan 0.000 0.524 30 H N 0.263 119.346 119.070 0.021 0.000 2.815 30 H HA 0.026 4.582 4.556 0.000 0.000 0.350 30 H C 0.138 175.419 175.328 -0.078 0.000 1.080 30 H CA -0.270 55.760 56.048 -0.029 0.000 1.433 30 H CB 0.345 30.086 29.762 -0.035 0.000 1.432 30 H HN -0.002 nan 8.280 nan 0.000 0.592 31 D N 1.965 122.317 120.400 -0.080 0.000 2.586 31 D HA 0.053 4.693 4.640 0.000 0.000 0.234 31 D C 1.404 177.665 176.300 -0.065 0.000 1.132 31 D CA 1.728 55.507 54.000 -0.367 0.000 0.860 31 D CB 0.583 40.845 40.800 -0.898 0.000 1.159 31 D HN 0.899 nan 8.370 nan 0.000 0.490 32 G N 2.458 111.352 108.800 0.157 0.000 2.213 32 G HA2 -0.292 3.668 3.960 0.000 0.000 0.226 32 G HA3 -0.292 3.668 3.960 0.000 0.000 0.226 32 G C 0.596 175.644 174.900 0.247 0.000 0.992 32 G CA 0.026 45.337 45.100 0.352 0.000 0.632 32 G HN 0.629 nan 8.290 nan 0.000 0.511 33 N N 1.253 120.029 118.700 0.127 0.000 2.441 33 N HA 0.343 5.083 4.740 0.000 0.000 0.251 33 N C 0.581 176.124 175.510 0.056 0.000 1.242 33 N CA 0.467 53.541 53.050 0.039 0.000 0.898 33 N CB 0.257 38.730 38.487 -0.024 0.000 1.100 33 N HN 0.584 nan 8.380 nan 0.000 0.443 34 Q N 1.140 120.923 119.800 -0.029 0.000 2.306 34 Q HA 0.321 4.661 4.340 0.000 0.000 0.241 34 Q C -0.262 175.745 176.000 0.012 0.000 0.948 34 Q CA -0.411 55.388 55.803 -0.006 0.000 0.886 34 Q CB 1.116 29.762 28.738 -0.153 0.000 1.227 34 Q HN 0.508 nan 8.270 nan 0.000 0.457 35 I N 2.115 122.722 120.570 0.062 0.000 2.428 35 I HA 0.183 4.353 4.170 0.000 0.000 0.296 35 I C 0.218 176.360 176.117 0.041 0.000 0.985 35 I CA -0.121 61.209 61.300 0.051 0.000 1.260 35 I CB 1.079 39.100 38.000 0.036 0.000 1.389 35 I HN 0.727 nan 8.210 nan 0.000 0.484 36 Q N 4.367 124.205 119.800 0.062 0.000 2.668 36 Q HA 0.645 4.985 4.340 0.000 0.000 0.298 36 Q C -1.604 174.506 176.000 0.183 0.000 1.071 36 Q CA -1.026 54.844 55.803 0.112 0.000 0.789 36 Q CB 2.079 30.887 28.738 0.117 0.000 1.497 36 Q HN 0.301 nan 8.270 nan 0.000 0.460 37 L N 1.743 123.106 121.223 0.233 0.000 2.290 37 L HA 0.492 4.832 4.340 0.000 0.000 0.284 37 L C -1.425 175.671 176.870 0.376 0.000 1.078 37 L CA 0.323 55.324 54.840 0.269 0.000 0.815 37 L CB 0.593 42.773 42.059 0.203 0.000 1.162 37 L HN 0.656 nan 8.230 nan 0.000 0.435 38 W N 7.147 128.498 121.300 0.085 0.000 3.372 38 W HA 0.316 4.976 4.660 0.000 0.000 0.315 38 W C -2.598 173.963 176.519 0.071 0.000 1.223 38 W CA -1.665 55.719 57.345 0.065 0.000 1.202 38 W CB 2.407 31.899 29.460 0.053 0.000 1.367 38 W HN 0.320 nan 8.180 nan 0.000 0.531 39 P HA -0.048 nan 4.420 nan 0.000 0.266 39 P C -0.067 177.296 177.300 0.106 0.000 1.195 39 P CA 0.528 63.573 63.100 -0.091 0.000 0.768 39 P CB 0.816 32.376 31.700 -0.234 0.000 0.838 40 S N 1.837 117.601 115.700 0.106 0.000 2.546 40 S HA -0.006 4.464 4.470 0.000 0.000 0.290 40 S C 1.009 175.682 174.600 0.122 0.000 1.290 40 S CA -0.019 58.259 58.200 0.129 0.000 1.069 40 S CB -0.185 63.068 63.200 0.088 0.000 0.846 40 S HN 0.262 nan 8.310 nan 0.000 0.495 41 K N 2.361 122.845 120.400 0.140 0.000 2.426 41 K HA 0.075 4.395 4.320 0.000 0.000 0.193 41 K C 0.548 177.192 176.600 0.073 0.000 1.028 41 K CA 0.515 56.870 56.287 0.114 0.000 1.047 41 K CB 0.001 32.574 32.500 0.121 0.000 0.821 41 K HN 0.814 nan 8.250 nan 0.000 0.513 42 S N 2.140 117.880 115.700 0.067 0.000 3.317 42 S HA -0.217 4.253 4.470 0.000 0.000 0.358 42 S C -0.141 174.481 174.600 0.037 0.000 0.945 42 S CA 0.995 59.223 58.200 0.047 0.000 1.279 42 S CB -1.940 61.281 63.200 0.035 0.000 0.905 42 S HN 0.615 nan 8.310 nan 0.000 0.507 43 N N 0.352 119.075 118.700 0.038 0.000 3.455 43 N HA 0.377 5.117 4.740 0.000 0.000 0.358 43 N C -0.224 175.296 175.510 0.016 0.000 1.580 43 N CA -1.218 51.847 53.050 0.025 0.000 0.692 43 N CB -0.051 38.451 38.487 0.026 0.000 1.978 43 N HN 0.112 nan 8.380 nan 0.000 0.651 44 N N -1.251 117.453 118.700 0.006 0.000 2.235 44 N HA 0.131 4.871 4.740 0.000 0.000 0.209 44 N C -1.168 174.332 175.510 -0.017 0.000 1.122 44 N CA -0.345 52.700 53.050 -0.008 0.000 0.845 44 N CB 0.143 38.621 38.487 -0.014 0.000 1.004 44 N HN 0.400 nan 8.380 nan 0.000 0.499 45 D N 1.720 122.118 120.400 -0.004 0.000 2.487 45 D HA -0.039 4.601 4.640 0.000 0.000 0.243 45 D C -1.209 175.078 176.300 -0.021 0.000 1.154 45 D CA -1.164 52.834 54.000 -0.004 0.000 0.876 45 D CB 0.838 41.646 40.800 0.014 0.000 1.161 45 D HN 0.209 nan 8.370 nan 0.000 0.478 46 P HA -0.163 nan 4.420 nan 0.000 0.222 46 P C 0.871 178.127 177.300 -0.073 0.000 1.147 46 P CA 0.773 63.812 63.100 -0.101 0.000 0.790 46 P CB 0.240 31.821 31.700 -0.198 0.000 0.780 47 N N 0.373 119.122 118.700 0.082 0.000 2.573 47 N HA -0.156 4.584 4.740 0.000 0.000 0.187 47 N C 1.149 176.577 175.510 -0.136 0.000 1.107 47 N CA 0.880 53.923 53.050 -0.011 0.000 0.918 47 N CB -0.725 37.697 38.487 -0.109 0.000 0.966 47 N HN 0.318 nan 8.380 nan 0.000 0.448 48 Q N -0.180 119.572 119.800 -0.080 0.000 2.159 48 Q HA 0.379 4.719 4.340 0.000 0.000 0.217 48 Q C -0.499 175.505 176.000 0.006 0.000 0.818 48 Q CA -0.126 55.710 55.803 0.055 0.000 1.008 48 Q CB 1.090 29.905 28.738 0.129 0.000 1.148 48 Q HN 0.281 nan 8.270 nan 0.000 0.491 49 L N 0.634 121.693 121.223 -0.273 0.000 2.341 49 L HA 0.508 4.848 4.340 0.000 0.000 0.278 49 L C -1.402 175.202 176.870 -0.443 0.000 1.005 49 L CA -0.695 54.036 54.840 -0.181 0.000 0.818 49 L CB 1.194 43.189 42.059 -0.107 0.000 1.259 49 L HN 0.078 nan 8.230 nan 0.000 0.418 50 W N 1.599 122.899 121.300 -0.001 0.000 2.739 50 W HA 0.468 5.128 4.660 0.000 0.000 0.331 50 W C -0.310 176.203 176.519 -0.010 0.000 1.049 50 W CA -0.522 56.815 57.345 -0.014 0.000 1.234 50 W CB 2.131 31.558 29.460 -0.055 0.000 1.404 50 W HN 0.226 nan 8.180 nan 0.000 0.477 51 T N 5.070 119.737 114.554 0.189 0.000 2.743 51 T HA 0.278 4.628 4.350 0.000 0.000 0.293 51 T C 0.143 174.925 174.700 0.137 0.000 0.945 51 T CA -0.569 61.605 62.100 0.124 0.000 1.030 51 T CB 0.341 69.251 68.868 0.069 0.000 0.912 51 T HN 0.071 nan 8.240 nan 0.000 0.483 52 I N 4.621 125.257 120.570 0.111 0.000 2.357 52 I HA 0.160 4.331 4.170 0.000 0.000 0.300 52 I C 0.833 177.002 176.117 0.087 0.000 1.159 52 I CA -0.510 60.847 61.300 0.096 0.000 1.339 52 I CB -1.009 37.040 38.000 0.080 0.000 1.458 52 I HN 0.311 nan 8.210 nan 0.000 0.577 53 K N 5.428 125.885 120.400 0.095 0.000 2.202 53 K HA 0.232 4.552 4.320 0.000 0.000 0.264 53 K C 1.221 177.867 176.600 0.076 0.000 1.010 53 K CA -0.441 55.895 56.287 0.082 0.000 0.940 53 K CB 1.278 33.831 32.500 0.088 0.000 0.983 53 K HN 0.382 nan 8.250 nan 0.000 0.475 54 R N 0.942 121.479 120.500 0.062 0.000 2.148 54 R HA -0.130 4.210 4.340 0.000 0.000 0.227 54 R C 0.593 176.928 176.300 0.059 0.000 1.103 54 R CA 1.649 57.783 56.100 0.057 0.000 0.983 54 R CB 0.066 30.393 30.300 0.045 0.000 0.874 54 R HN 0.638 nan 8.270 nan 0.000 0.451 55 D N -1.363 119.073 120.400 0.060 0.000 2.324 55 D HA 0.053 4.693 4.640 0.000 0.000 0.235 55 D C 0.983 177.323 176.300 0.066 0.000 1.095 55 D CA 0.703 54.736 54.000 0.056 0.000 0.871 55 D CB 0.203 41.034 40.800 0.051 0.000 0.906 55 D HN 0.252 nan 8.370 nan 0.000 0.522 56 G N -0.036 108.815 108.800 0.085 0.000 2.176 56 G HA2 -0.273 3.687 3.960 0.000 0.000 0.253 56 G HA3 -0.273 3.687 3.960 0.000 0.000 0.253 56 G C 0.491 175.481 174.900 0.149 0.000 0.979 56 G CA 0.490 45.652 45.100 0.104 0.000 0.641 56 G HN 0.792 nan 8.290 nan 0.000 0.530 57 T N -1.025 113.619 114.554 0.151 0.000 2.918 57 T HA 0.730 5.081 4.350 0.000 0.000 0.283 57 T C 0.131 174.954 174.700 0.205 0.000 1.001 57 T CA -0.659 61.567 62.100 0.211 0.000 1.041 57 T CB 2.192 71.164 68.868 0.173 0.000 1.028 57 T HN 0.573 nan 8.240 nan 0.000 0.511 58 I N 1.830 122.540 120.570 0.232 0.000 2.411 58 I HA 0.411 4.581 4.170 0.000 0.000 0.284 58 I C 0.220 176.554 176.117 0.361 0.000 1.012 58 I CA -0.796 60.618 61.300 0.190 0.000 1.119 58 I CB 1.354 39.322 38.000 -0.052 0.000 1.261 58 I HN 0.502 nan 8.210 nan 0.000 0.448 59 R N 3.579 124.287 120.500 0.347 0.000 2.562 59 R HA 0.623 4.964 4.340 0.000 0.000 0.298 59 R C -0.678 175.664 176.300 0.071 0.000 0.961 59 R CA -0.696 55.556 56.100 0.254 0.000 0.881 59 R CB 2.454 32.826 30.300 0.119 0.000 1.159 59 R HN 0.518 nan 8.270 nan 0.000 0.450 60 S N 1.798 117.408 115.700 -0.150 0.000 2.519 60 S HA 0.149 4.619 4.470 0.000 0.000 0.309 60 S C 0.231 174.661 174.600 -0.284 0.000 1.100 60 S CA -0.584 57.324 58.200 -0.487 0.000 1.059 60 S CB 0.584 63.060 63.200 -1.206 0.000 1.008 60 S HN 0.881 nan 8.310 nan 0.000 0.478 61 N N 3.028 121.505 118.700 -0.371 0.000 2.710 61 N HA -0.249 4.491 4.740 0.000 0.000 0.249 61 N C 0.870 176.162 175.510 -0.364 0.000 1.059 61 N CA 1.063 53.804 53.050 -0.515 0.000 0.720 61 N CB -1.178 36.578 38.487 -1.218 0.000 0.983 61 N HN 1.458 nan 8.380 nan 0.000 0.544 62 G N -2.240 106.444 108.800 -0.193 0.000 2.241 62 G HA2 -0.278 3.682 3.960 0.000 0.000 0.244 62 G HA3 -0.278 3.682 3.960 0.000 0.000 0.244 62 G C 0.047 174.927 174.900 -0.035 0.000 0.998 62 G CA 0.504 45.540 45.100 -0.106 0.000 0.621 62 G HN 0.512 nan 8.290 nan 0.000 0.519 63 S N -0.733 114.960 115.700 -0.011 0.000 2.690 63 S HA 0.638 5.108 4.470 0.000 0.000 0.291 63 S C 0.220 174.929 174.600 0.181 0.000 1.138 63 S CA -0.219 58.038 58.200 0.095 0.000 1.013 63 S CB 1.863 65.148 63.200 0.142 0.000 1.053 63 S HN 0.574 nan 8.310 nan 0.000 0.539 64 c N 2.335 121.080 118.600 0.242 0.000 2.350 64 c HA 0.437 5.007 4.570 0.000 0.000 0.348 64 c C 0.337 174.649 174.090 0.370 0.000 1.260 64 c CA -0.713 55.796 56.329 0.300 0.000 1.966 64 c CB -0.131 42.538 42.510 0.265 0.000 2.380 64 c HN 0.779 nan 8.230 nan 0.000 0.535 65 L N 4.829 126.290 121.223 0.396 0.000 2.654 65 L HA 0.223 4.563 4.340 0.000 0.000 0.271 65 L C 0.233 177.341 176.870 0.396 0.000 1.169 65 L CA 1.633 56.614 54.840 0.236 0.000 0.947 65 L CB -0.044 41.860 42.059 -0.259 0.000 1.232 65 L HN 0.807 nan 8.230 nan 0.000 0.486 66 T N 3.106 117.869 114.554 0.348 0.000 2.881 66 T HA 0.250 4.600 4.350 0.000 0.000 0.290 66 T C -0.271 174.577 174.700 0.247 0.000 1.000 66 T CA -0.510 61.780 62.100 0.316 0.000 0.978 66 T CB 1.480 70.477 68.868 0.215 0.000 0.997 66 T HN 0.617 nan 8.240 nan 0.000 0.443 67 T N 1.565 116.199 114.554 0.133 0.000 2.869 67 T HA 0.211 4.561 4.350 0.000 0.000 0.295 67 T C 0.864 175.439 174.700 -0.208 0.000 0.987 67 T CA -0.306 61.788 62.100 -0.010 0.000 1.109 67 T CB 0.219 68.981 68.868 -0.175 0.000 0.932 67 T HN 0.621 nan 8.240 nan 0.000 0.518 68 Y N 4.422 124.508 120.300 -0.358 0.000 2.274 68 Y HA 0.260 4.810 4.550 0.000 0.000 0.290 68 Y C 1.115 176.711 175.900 -0.506 0.000 1.145 68 Y CA 1.748 59.552 58.100 -0.493 0.000 1.203 68 Y CB -0.187 37.757 38.460 -0.859 0.000 0.984 68 Y HN 0.834 nan 8.280 nan 0.000 0.533 69 G N -2.802 105.660 108.800 -0.564 0.000 2.570 69 G HA2 0.209 4.169 3.960 0.000 0.000 0.310 69 G HA3 0.209 4.169 3.960 0.000 0.000 0.310 69 G C -1.507 172.816 174.900 -0.962 0.000 1.266 69 G CA -0.489 44.089 45.100 -0.870 0.000 0.825 69 G HN 0.008 nan 8.290 nan 0.000 0.483 70 Y N 0.200 120.448 120.300 -0.086 0.000 2.696 70 Y HA 0.516 5.066 4.550 0.000 0.000 0.260 70 Y C 0.815 176.688 175.900 -0.044 0.000 1.165 70 Y CA -0.473 57.580 58.100 -0.079 0.000 1.189 70 Y CB 1.040 39.444 38.460 -0.094 0.000 1.180 70 Y HN 0.268 nan 8.280 nan 0.000 0.538 71 T N 0.998 115.567 114.554 0.026 0.000 2.861 71 T HA 0.664 5.014 4.350 0.000 0.000 0.287 71 T C -0.039 174.672 174.700 0.018 0.000 1.003 71 T CA -0.827 61.294 62.100 0.034 0.000 0.977 71 T CB 1.468 70.361 68.868 0.042 0.000 0.996 71 T HN 0.253 nan 8.240 nan 0.000 0.448 72 A N 1.498 124.330 122.820 0.020 0.000 2.546 72 A HA 0.508 4.828 4.320 0.000 0.000 0.243 72 A C 1.542 179.140 177.584 0.023 0.000 1.063 72 A CA 0.786 52.834 52.037 0.018 0.000 0.757 72 A CB -0.864 18.144 19.000 0.014 0.000 0.991 72 A HN 1.652 nan 8.150 nan 0.000 0.503 73 G N 0.749 109.567 108.800 0.029 0.000 2.259 73 G HA2 -0.078 3.882 3.960 0.000 0.000 0.217 73 G HA3 -0.078 3.882 3.960 0.000 0.000 0.217 73 G C 0.544 175.470 174.900 0.044 0.000 1.001 73 G CA 0.374 45.495 45.100 0.036 0.000 0.627 73 G HN 2.262 nan 8.290 nan 0.000 0.501 74 V N 0.337 120.268 119.914 0.028 0.000 2.881 74 V HA 0.720 4.840 4.120 0.000 0.000 0.303 74 V C 0.738 176.840 176.094 0.014 0.000 1.070 74 V CA -0.844 61.454 62.300 -0.003 0.000 1.074 74 V CB 0.347 32.176 31.823 0.010 0.000 1.012 74 V HN 1.078 nan 8.190 nan 0.000 0.482 75 Y N 2.067 122.353 120.300 -0.024 0.000 2.295 75 Y HA 0.759 5.309 4.550 0.000 0.000 0.331 75 Y C 0.056 175.996 175.900 0.066 0.000 1.311 75 Y CA -1.404 56.695 58.100 -0.002 0.000 1.430 75 Y CB 0.309 38.736 38.460 -0.054 0.000 1.339 75 Y HN 0.480 nan 8.280 nan 0.000 0.552 76 V N 4.092 124.157 119.914 0.252 0.000 2.547 76 V HA 0.477 4.597 4.120 0.000 0.000 0.299 76 V C 0.194 176.454 176.094 0.276 0.000 1.040 76 V CA -0.818 61.596 62.300 0.190 0.000 0.913 76 V CB 1.163 33.030 31.823 0.073 0.000 0.992 76 V HN 0.948 nan 8.190 nan 0.000 0.449 77 M N 3.559 123.326 119.600 0.278 0.000 2.704 77 M HA 0.747 5.227 4.480 0.000 0.000 0.284 77 M C -1.457 175.018 176.300 0.292 0.000 1.275 77 M CA -0.877 54.613 55.300 0.317 0.000 0.811 77 M CB 2.168 35.041 32.600 0.455 0.000 1.741 77 M HN 0.412 nan 8.290 nan 0.000 0.458 78 I N 1.282 122.013 120.570 0.268 0.000 2.396 78 I HA 0.658 4.828 4.170 0.000 0.000 0.292 78 I C -1.835 174.475 176.117 0.321 0.000 0.999 78 I CA -0.202 61.260 61.300 0.271 0.000 1.310 78 I CB 0.967 39.062 38.000 0.158 0.000 1.404 78 I HN 0.627 nan 8.210 nan 0.000 0.496 79 F N 5.494 125.544 119.950 0.167 0.000 2.641 79 F HA 0.255 4.782 4.527 0.000 0.000 0.308 79 F C -0.514 175.355 175.800 0.114 0.000 1.105 79 F CA -0.950 57.130 58.000 0.133 0.000 0.964 79 F CB 1.167 40.238 39.000 0.119 0.000 1.294 79 F HN 0.468 nan 8.300 nan 0.000 0.442 80 D N 2.921 123.372 120.400 0.086 0.000 2.581 80 D HA -0.081 4.559 4.640 0.000 0.000 0.238 80 D C 0.993 177.455 176.300 0.271 0.000 1.145 80 D CA 0.459 54.543 54.000 0.139 0.000 0.866 80 D CB 0.971 41.801 40.800 0.049 0.000 1.151 80 D HN 0.640 nan 8.370 nan 0.000 0.500 81 c N 3.604 122.310 118.600 0.177 0.000 2.432 81 c HA -0.103 4.467 4.570 0.000 0.000 0.280 81 c C 2.051 176.218 174.090 0.127 0.000 1.353 81 c CA 0.498 56.922 56.329 0.157 0.000 1.766 81 c CB -1.263 41.316 42.510 0.116 0.000 1.924 81 c HN 0.707 nan 8.230 nan 0.000 0.509 82 N N 0.277 119.045 118.700 0.113 0.000 2.424 82 N HA -0.065 4.675 4.740 0.000 0.000 0.178 82 N C 1.527 177.099 175.510 0.103 0.000 1.060 82 N CA 1.466 54.568 53.050 0.086 0.000 0.901 82 N CB -0.057 38.468 38.487 0.062 0.000 0.979 82 N HN 0.691 nan 8.380 nan 0.000 0.451 83 T N -2.954 111.700 114.554 0.166 0.000 2.971 83 T HA 0.421 4.771 4.350 0.000 0.000 0.252 83 T C 0.845 175.642 174.700 0.161 0.000 1.022 83 T CA -0.428 61.780 62.100 0.180 0.000 0.980 83 T CB 0.038 69.045 68.868 0.232 0.000 1.044 83 T HN 0.100 nan 8.240 nan 0.000 0.501 84 A N 1.754 124.675 122.820 0.168 0.000 2.448 84 A HA 0.522 4.842 4.320 0.000 0.000 0.239 84 A C 0.486 178.012 177.584 -0.097 0.000 1.080 84 A CA -0.411 51.553 52.037 -0.121 0.000 0.779 84 A CB -0.058 18.904 19.000 -0.063 0.000 1.026 84 A HN 0.348 nan 8.150 nan 0.000 0.499 85 V N 2.784 122.597 119.914 -0.168 0.000 2.493 85 V HA -0.012 4.108 4.120 0.000 0.000 0.292 85 V C 1.858 177.919 176.094 -0.056 0.000 1.016 85 V CA 0.857 63.105 62.300 -0.088 0.000 1.097 85 V CB 0.141 31.923 31.823 -0.068 0.000 0.947 85 V HN 1.070 nan 8.190 nan 0.000 0.479 86 R N 4.485 124.964 120.500 -0.034 0.000 2.096 86 R HA -0.194 4.146 4.340 0.000 0.000 0.240 86 R C 1.776 178.049 176.300 -0.046 0.000 1.139 86 R CA 2.252 58.338 56.100 -0.023 0.000 0.952 86 R CB -0.140 30.149 30.300 -0.017 0.000 0.854 86 R HN 0.770 nan 8.270 nan 0.000 0.436 87 E N -0.159 120.009 120.200 -0.053 0.000 2.209 87 E HA -0.130 4.220 4.350 0.000 0.000 0.196 87 E C 1.624 178.164 176.600 -0.100 0.000 0.993 87 E CA 1.389 57.746 56.400 -0.073 0.000 0.819 87 E CB -0.144 29.515 29.700 -0.068 0.000 0.745 87 E HN 0.543 nan 8.360 nan 0.000 0.477 88 A N 0.185 122.962 122.820 -0.071 0.000 2.167 88 A HA -0.048 4.272 4.320 0.000 0.000 0.214 88 A C 2.021 179.495 177.584 -0.184 0.000 1.151 88 A CA 1.418 53.364 52.037 -0.152 0.000 0.735 88 A CB -0.411 18.495 19.000 -0.156 0.000 0.802 88 A HN 0.322 nan 8.150 nan 0.000 0.467 89 T N -3.188 111.296 114.554 -0.117 0.000 3.054 89 T HA 0.378 4.728 4.350 0.000 0.000 0.255 89 T C 0.271 174.941 174.700 -0.049 0.000 1.035 89 T CA -0.296 61.823 62.100 0.031 0.000 0.941 89 T CB -0.167 68.763 68.868 0.102 0.000 1.026 89 T HN 0.047 nan 8.240 nan 0.000 0.533 90 I N 1.823 122.196 120.570 -0.328 0.000 2.385 90 I HA 0.514 4.684 4.170 0.000 0.000 0.294 90 I C -0.854 174.904 176.117 -0.598 0.000 0.988 90 I CA -1.812 59.331 61.300 -0.261 0.000 1.265 90 I CB 0.622 38.526 38.000 -0.160 0.000 1.388 90 I HN 0.342 nan 8.210 nan 0.000 0.480 91 W N 4.223 125.505 121.300 -0.030 0.000 3.032 91 W HA 0.539 5.199 4.660 0.000 0.000 0.335 91 W C -0.696 175.800 176.519 -0.039 0.000 1.154 91 W CA -0.567 56.738 57.345 -0.068 0.000 1.204 91 W CB 1.224 30.611 29.460 -0.120 0.000 1.416 91 W HN 0.327 nan 8.180 nan 0.000 0.521 92 Q N 2.730 122.631 119.800 0.168 0.000 2.316 92 Q HA 0.621 4.961 4.340 0.000 0.000 0.264 92 Q C -0.796 175.238 176.000 0.058 0.000 0.987 92 Q CA -0.942 54.956 55.803 0.159 0.000 0.852 92 Q CB 2.375 31.271 28.738 0.263 0.000 1.287 92 Q HN 0.397 nan 8.270 nan 0.000 0.448 93 I N 2.203 122.854 120.570 0.135 0.000 2.312 93 I HA 0.277 4.447 4.170 0.000 0.000 0.290 93 I C -0.710 175.591 176.117 0.306 0.000 1.008 93 I CA -0.623 60.740 61.300 0.106 0.000 1.226 93 I CB 0.487 38.537 38.000 0.084 0.000 1.371 93 I HN 0.391 nan 8.210 nan 0.000 0.468 94 W N 4.687 126.053 121.300 0.111 0.000 2.375 94 W HA 0.249 4.910 4.660 0.000 0.000 0.336 94 W C 1.385 177.968 176.519 0.106 0.000 1.160 94 W CA -0.905 56.502 57.345 0.104 0.000 1.266 94 W CB 0.248 29.773 29.460 0.109 0.000 1.195 94 W HN 0.534 nan 8.180 nan 0.000 0.599 95 D N 1.117 121.712 120.400 0.326 0.000 2.228 95 D HA -0.198 4.442 4.640 0.000 0.000 0.203 95 D C 0.972 177.411 176.300 0.231 0.000 0.988 95 D CA 1.554 55.685 54.000 0.218 0.000 0.864 95 D CB 0.023 40.911 40.800 0.146 0.000 0.928 95 D HN 0.403 nan 8.370 nan 0.000 0.469 96 N N -1.218 117.657 118.700 0.290 0.000 2.251 96 N HA 0.198 4.938 4.740 0.000 0.000 0.217 96 N C 1.144 176.811 175.510 0.261 0.000 1.124 96 N CA 0.590 53.793 53.050 0.255 0.000 0.843 96 N CB 0.860 39.490 38.487 0.238 0.000 1.024 96 N HN 0.078 nan 8.380 nan 0.000 0.501 97 G N -1.242 107.720 108.800 0.269 0.000 2.232 97 G HA2 -0.263 3.697 3.960 0.000 0.000 0.226 97 G HA3 -0.263 3.697 3.960 0.000 0.000 0.226 97 G C 0.081 175.104 174.900 0.205 0.000 0.996 97 G CA 0.167 45.395 45.100 0.214 0.000 0.626 97 G HN 0.414 nan 8.290 nan 0.000 0.509 98 T N 1.737 116.400 114.554 0.181 0.000 2.884 98 T HA 0.558 4.908 4.350 0.000 0.000 0.298 98 T C 0.476 175.043 174.700 -0.222 0.000 0.998 98 T CA 0.332 62.417 62.100 -0.026 0.000 1.124 98 T CB 1.053 69.801 68.868 -0.200 0.000 0.931 98 T HN 0.305 nan 8.240 nan 0.000 0.531 99 I N 4.338 124.839 120.570 -0.114 0.000 2.354 99 I HA 0.473 4.643 4.170 0.000 0.000 0.286 99 I C -0.249 175.793 176.117 -0.124 0.000 1.007 99 I CA -0.609 60.582 61.300 -0.183 0.000 1.167 99 I CB 1.173 39.027 38.000 -0.244 0.000 1.320 99 I HN 0.498 nan 8.210 nan 0.000 0.458 100 I N 6.896 127.345 120.570 -0.202 0.000 2.530 100 I HA 0.319 4.489 4.170 0.000 0.000 0.297 100 I C -0.254 175.854 176.117 -0.015 0.000 1.011 100 I CA -0.524 60.697 61.300 -0.133 0.000 1.107 100 I CB 1.786 39.553 38.000 -0.387 0.000 1.285 100 I HN 0.583 nan 8.210 nan 0.000 0.436 101 N N 8.258 126.849 118.700 -0.180 0.000 2.469 101 N HA 0.258 4.998 4.740 0.000 0.000 0.239 101 N C -2.163 173.189 175.510 -0.264 0.000 1.053 101 N CA -1.591 51.135 53.050 -0.540 0.000 0.937 101 N CB 1.563 39.529 38.487 -0.868 0.000 1.163 101 N HN 0.380 nan 8.380 nan 0.000 0.509 102 P HA -0.119 nan 4.420 nan 0.000 0.215 102 P C 1.264 178.518 177.300 -0.076 0.000 1.153 102 P CA 1.008 64.062 63.100 -0.076 0.000 0.853 102 P CB 0.260 31.933 31.700 -0.045 0.000 0.788 103 R N 0.593 121.032 120.500 -0.103 0.000 2.081 103 R HA -0.101 4.239 4.340 0.000 0.000 0.235 103 R C 2.247 178.531 176.300 -0.026 0.000 1.131 103 R CA 2.427 58.482 56.100 -0.075 0.000 0.960 103 R CB -1.426 28.824 30.300 -0.083 0.000 0.856 103 R HN 0.245 nan 8.270 nan 0.000 0.436 104 S N -0.854 114.868 115.700 0.037 0.000 2.470 104 S HA 0.028 4.498 4.470 0.000 0.000 0.225 104 S C 0.689 175.297 174.600 0.013 0.000 1.006 104 S CA 0.531 58.785 58.200 0.089 0.000 0.934 104 S CB -0.122 63.135 63.200 0.095 0.000 0.778 104 S HN 0.516 nan 8.310 nan 0.000 0.517 105 N N 0.299 118.986 118.700 -0.022 0.000 2.741 105 N HA -0.109 4.631 4.740 0.000 0.000 0.250 105 N C -0.878 174.625 175.510 -0.013 0.000 1.115 105 N CA 0.777 53.823 53.050 -0.008 0.000 0.724 105 N CB -1.981 36.513 38.487 0.011 0.000 1.090 105 N HN 0.644 nan 8.380 nan 0.000 0.558 106 L N -0.890 120.315 121.223 -0.029 0.000 2.313 106 L HA 0.779 5.120 4.340 0.000 0.000 0.268 106 L C 0.618 177.486 176.870 -0.004 0.000 1.010 106 L CA -1.236 53.594 54.840 -0.015 0.000 0.814 106 L CB 1.791 43.849 42.059 -0.001 0.000 1.304 106 L HN -0.027 nan 8.230 nan 0.000 0.441 107 V N -0.282 119.643 119.914 0.018 0.000 2.864 107 V HA 0.526 4.646 4.120 0.000 0.000 0.314 107 V C -0.509 175.669 176.094 0.140 0.000 1.073 107 V CA -1.084 61.246 62.300 0.050 0.000 0.956 107 V CB 1.924 33.709 31.823 -0.064 0.000 1.023 107 V HN 0.578 nan 8.190 nan 0.000 0.435 108 L N 3.670 124.996 121.223 0.172 0.000 2.513 108 L HA 0.675 5.015 4.340 0.000 0.000 0.272 108 L C 0.283 177.370 176.870 0.362 0.000 1.187 108 L CA 1.291 56.185 54.840 0.090 0.000 0.895 108 L CB -0.021 41.798 42.059 -0.400 0.000 1.147 108 L HN 1.315 nan 8.230 nan 0.000 0.483 109 A N 4.404 127.409 122.820 0.308 0.000 2.572 109 A HA 0.857 5.177 4.320 0.000 0.000 0.295 109 A C -1.043 176.706 177.584 0.274 0.000 1.072 109 A CA -0.234 51.978 52.037 0.293 0.000 0.691 109 A CB 1.386 20.457 19.000 0.119 0.000 1.291 109 A HN 1.109 nan 8.150 nan 0.000 0.404 110 A N 1.283 124.204 122.820 0.168 0.000 2.412 110 A HA 0.540 4.860 4.320 0.000 0.000 0.334 110 A C 1.122 178.722 177.584 0.028 0.000 1.419 110 A CA 0.234 52.334 52.037 0.104 0.000 0.930 110 A CB -0.453 18.578 19.000 0.053 0.000 1.149 110 A HN 1.831 nan 8.150 nan 0.000 0.515 111 S N 1.320 117.046 115.700 0.043 0.000 2.419 111 S HA -0.040 4.430 4.470 0.000 0.000 0.235 111 S C 0.948 175.550 174.600 0.003 0.000 1.019 111 S CA 1.414 59.625 58.200 0.018 0.000 0.982 111 S CB -0.173 63.042 63.200 0.026 0.000 0.789 111 S HN 0.543 nan 8.310 nan 0.000 0.490 112 S N -0.530 115.176 115.700 0.011 0.000 2.638 112 S HA 0.697 5.167 4.470 0.000 0.000 0.302 112 S C 0.586 175.183 174.600 -0.005 0.000 1.096 112 S CA -0.457 57.742 58.200 -0.001 0.000 0.953 112 S CB 1.799 65.003 63.200 0.007 0.000 1.107 112 S HN 0.412 nan 8.310 nan 0.000 0.503 113 G N 0.791 109.580 108.800 -0.019 0.000 3.502 113 G HA2 0.331 4.291 3.960 0.000 0.000 0.267 113 G HA3 0.331 4.291 3.960 0.000 0.000 0.267 113 G C 0.248 175.137 174.900 -0.018 0.000 1.090 113 G CA -0.337 44.748 45.100 -0.026 0.000 0.795 113 G HN 0.642 nan 8.290 nan 0.000 0.535 114 I N -2.672 117.893 120.570 -0.008 0.000 2.566 114 I HA 0.560 4.730 4.170 0.000 0.000 0.303 114 I C 0.219 176.332 176.117 -0.007 0.000 0.983 114 I CA -1.266 60.024 61.300 -0.018 0.000 1.235 114 I CB 1.451 39.442 38.000 -0.014 0.000 1.386 114 I HN -0.180 nan 8.210 nan 0.000 0.494 115 K N 3.509 123.869 120.400 -0.067 0.000 2.489 115 K HA 0.267 4.587 4.320 0.000 0.000 0.278 115 K C 0.958 177.600 176.600 0.069 0.000 1.000 115 K CA 1.150 57.367 56.287 -0.116 0.000 1.012 115 K CB 0.217 32.467 32.500 -0.417 0.000 0.903 115 K HN 1.086 nan 8.250 nan 0.000 0.485 116 G N 2.297 111.290 108.800 0.321 0.000 2.234 116 G HA2 -0.240 3.720 3.960 0.000 0.000 0.235 116 G HA3 -0.240 3.720 3.960 0.000 0.000 0.235 116 G C 0.110 175.130 174.900 0.200 0.000 0.997 116 G CA 0.179 45.513 45.100 0.390 0.000 0.623 116 G HN 0.697 nan 8.290 nan 0.000 0.514 117 T N 2.795 117.437 114.554 0.148 0.000 2.908 117 T HA 0.415 4.765 4.350 0.000 0.000 0.301 117 T C 0.729 175.491 174.700 0.103 0.000 1.019 117 T CA 1.146 63.307 62.100 0.101 0.000 1.152 117 T CB 0.875 69.792 68.868 0.083 0.000 0.966 117 T HN 0.295 nan 8.240 nan 0.000 0.540 118 T N 5.069 119.664 114.554 0.068 0.000 2.884 118 T HA 0.309 4.659 4.350 0.000 0.000 0.298 118 T C 0.664 175.416 174.700 0.086 0.000 0.998 118 T CA -0.561 61.574 62.100 0.059 0.000 1.124 118 T CB 0.242 69.117 68.868 0.012 0.000 0.931 118 T HN 0.319 nan 8.240 nan 0.000 0.531 119 L N 3.859 125.136 121.223 0.091 0.000 2.397 119 L HA 0.434 4.774 4.340 0.000 0.000 0.271 119 L C 1.144 178.077 176.870 0.104 0.000 1.148 119 L CA -0.486 54.413 54.840 0.098 0.000 0.825 119 L CB 0.504 42.581 42.059 0.030 0.000 1.117 119 L HN 0.778 nan 8.230 nan 0.000 0.456 120 T N -0.978 113.640 114.554 0.107 0.000 2.864 120 T HA 0.670 5.020 4.350 0.000 0.000 0.289 120 T C -0.346 174.415 174.700 0.102 0.000 1.082 120 T CA -0.854 61.309 62.100 0.105 0.000 1.009 120 T CB 1.842 70.765 68.868 0.091 0.000 1.234 120 T HN 0.350 nan 8.240 nan 0.000 0.526 121 V N -0.428 119.541 119.914 0.091 0.000 2.532 121 V HA 0.812 4.932 4.120 0.000 0.000 0.295 121 V C -0.739 175.387 176.094 0.053 0.000 1.041 121 V CA -0.746 61.610 62.300 0.094 0.000 0.926 121 V CB 1.100 32.972 31.823 0.082 0.000 0.992 121 V HN 0.966 nan 8.190 nan 0.000 0.457 122 Q N 1.038 120.863 119.800 0.042 0.000 2.553 122 Q HA 0.446 4.786 4.340 0.000 0.000 0.293 122 Q C -0.592 175.404 176.000 -0.008 0.000 1.038 122 Q CA -0.743 55.070 55.803 0.016 0.000 0.777 122 Q CB 1.995 30.741 28.738 0.013 0.000 1.487 122 Q HN 0.846 nan 8.270 nan 0.000 0.426 123 T N 1.667 116.211 114.554 -0.018 0.000 2.908 123 T HA 0.059 4.409 4.350 0.000 0.000 0.301 123 T C 0.416 175.066 174.700 -0.084 0.000 1.019 123 T CA -0.215 61.863 62.100 -0.037 0.000 1.152 123 T CB -0.124 68.729 68.868 -0.025 0.000 0.966 123 T HN 0.338 nan 8.240 nan 0.000 0.540 124 L N 4.469 125.619 121.223 -0.122 0.000 2.628 124 L HA 0.099 4.439 4.340 0.000 0.000 0.274 124 L C 0.716 177.363 176.870 -0.372 0.000 1.209 124 L CA 0.580 55.264 54.840 -0.261 0.000 0.930 124 L CB 0.017 41.923 42.059 -0.255 0.000 1.183 124 L HN 0.789 nan 8.230 nan 0.000 0.492 125 D N 2.132 122.278 120.400 -0.423 0.000 2.530 125 D HA 0.009 4.649 4.640 0.000 0.000 0.253 125 D C 0.189 176.406 176.300 -0.138 0.000 1.338 125 D CA -0.082 53.769 54.000 -0.249 0.000 0.806 125 D CB -0.552 40.193 40.800 -0.091 0.000 1.160 125 D HN 0.521 nan 8.370 nan 0.000 0.514 126 Y N 0.430 120.718 120.300 -0.020 0.000 4.079 126 Y HA -0.278 4.272 4.550 0.000 0.000 0.223 126 Y C 0.698 176.544 175.900 -0.089 0.000 1.155 126 Y CA 0.751 58.825 58.100 -0.044 0.000 1.805 126 Y CB -2.922 35.506 38.460 -0.054 0.000 1.571 126 Y HN 0.280 nan 8.280 nan 0.000 0.654 127 T N -2.920 111.622 114.554 -0.019 0.000 2.847 127 T HA 0.495 4.846 4.350 0.000 0.000 0.279 127 T C 1.367 176.003 174.700 -0.106 0.000 0.984 127 T CA -0.575 61.489 62.100 -0.060 0.000 0.988 127 T CB 1.233 70.060 68.868 -0.069 0.000 1.040 127 T HN 0.228 nan 8.240 nan 0.000 0.528 128 L N 0.689 121.840 121.223 -0.120 0.000 2.127 128 L HA -0.022 4.318 4.340 0.000 0.000 0.211 128 L C 2.850 179.570 176.870 -0.251 0.000 1.089 128 L CA 1.690 56.436 54.840 -0.155 0.000 0.757 128 L CB -1.067 40.916 42.059 -0.127 0.000 0.899 128 L HN 1.033 nan 8.230 nan 0.000 0.434 129 G N -1.058 107.612 108.800 -0.216 0.000 2.625 129 G HA2 -0.176 3.784 3.960 0.000 0.000 0.214 129 G HA3 -0.176 3.784 3.960 0.000 0.000 0.214 129 G C 1.258 175.942 174.900 -0.360 0.000 1.132 129 G CA 0.098 45.038 45.100 -0.267 0.000 0.782 129 G HN 0.479 nan 8.290 nan 0.000 0.538 130 Q N -0.206 119.405 119.800 -0.314 0.000 2.179 130 Q HA 0.231 4.571 4.340 0.000 0.000 0.213 130 Q C 0.723 176.501 176.000 -0.371 0.000 0.833 130 Q CA -0.309 55.349 55.803 -0.243 0.000 0.990 130 Q CB 1.509 30.187 28.738 -0.101 0.000 1.132 130 Q HN 0.271 nan 8.270 nan 0.000 0.493 131 G N 0.495 108.948 108.800 -0.579 0.000 2.368 131 G HA2 0.461 4.421 3.960 0.000 0.000 0.320 131 G HA3 0.461 4.421 3.960 0.000 0.000 0.320 131 G C -1.516 173.033 174.900 -0.584 0.000 1.158 131 G CA -0.286 44.586 45.100 -0.380 0.000 0.912 131 G HN 0.079 nan 8.290 nan 0.000 0.456 132 W N 0.952 122.255 121.300 0.005 0.000 3.031 132 W HA 0.638 5.298 4.660 0.000 0.000 0.337 132 W C -0.966 175.563 176.519 0.017 0.000 1.187 132 W CA -1.022 56.315 57.345 -0.013 0.000 1.166 132 W CB 2.504 31.915 29.460 -0.083 0.000 1.437 132 W HN 0.464 nan 8.180 nan 0.000 0.551 133 L N 2.416 123.803 121.223 0.273 0.000 2.482 133 L HA 0.830 5.170 4.340 0.000 0.000 0.269 133 L C -0.635 176.319 176.870 0.140 0.000 0.967 133 L CA -0.666 54.280 54.840 0.177 0.000 0.851 133 L CB 1.225 43.369 42.059 0.142 0.000 1.242 133 L HN 0.533 nan 8.230 nan 0.000 0.404 134 A N 3.482 126.366 122.820 0.106 0.000 2.362 134 A HA 0.861 5.181 4.320 0.000 0.000 0.276 134 A C 0.338 177.972 177.584 0.082 0.000 1.153 134 A CA 0.513 52.597 52.037 0.079 0.000 0.813 134 A CB 0.009 19.042 19.000 0.056 0.000 1.081 134 A HN 1.423 nan 8.150 nan 0.000 0.507 135 G N 1.397 110.246 108.800 0.082 0.000 2.386 135 G HA2 0.257 4.217 3.960 0.000 0.000 0.302 135 G HA3 0.257 4.217 3.960 0.000 0.000 0.302 135 G C -0.223 174.716 174.900 0.065 0.000 1.629 135 G CA -0.681 44.459 45.100 0.067 0.000 0.917 135 G HN 0.421 nan 8.290 nan 0.000 0.676 136 N N -0.086 118.645 118.700 0.050 0.000 2.457 136 N HA 0.007 4.748 4.740 0.000 0.000 0.180 136 N C 0.334 175.865 175.510 0.035 0.000 1.050 136 N CA 0.436 53.515 53.050 0.048 0.000 0.906 136 N CB 0.379 38.887 38.487 0.036 0.000 0.968 136 N HN 0.566 nan 8.380 nan 0.000 0.445 137 D N 0.536 120.950 120.400 0.023 0.000 2.483 137 D HA 0.039 4.679 4.640 0.000 0.000 0.220 137 D C 0.776 177.081 176.300 0.008 0.000 1.173 137 D CA 0.021 54.025 54.000 0.006 0.000 0.964 137 D CB 0.300 41.091 40.800 -0.015 0.000 1.046 137 D HN 0.203 nan 8.370 nan 0.000 0.517 138 T N 0.005 114.566 114.554 0.012 0.000 3.113 138 T HA 0.243 4.593 4.350 0.000 0.000 0.256 138 T C 1.018 175.692 174.700 -0.042 0.000 1.131 138 T CA -0.170 61.935 62.100 0.009 0.000 1.074 138 T CB 0.183 69.072 68.868 0.035 0.000 0.944 138 T HN 0.305 nan 8.240 nan 0.000 0.516 139 A N 2.850 125.639 122.820 -0.051 0.000 2.386 139 A HA 0.562 4.882 4.320 0.000 0.000 0.248 139 A C -2.234 175.268 177.584 -0.137 0.000 1.082 139 A CA -1.440 50.540 52.037 -0.094 0.000 0.789 139 A CB -0.217 18.750 19.000 -0.054 0.000 1.025 139 A HN 0.275 nan 8.150 nan 0.000 0.490 140 P HA 0.200 nan 4.420 nan 0.000 0.272 140 P C -0.664 176.618 177.300 -0.031 0.000 1.223 140 P CA -0.249 62.689 63.100 -0.270 0.000 0.784 140 P CB 0.370 31.778 31.700 -0.488 0.000 0.923 141 R N 2.496 123.036 120.500 0.065 0.000 2.296 141 R HA 0.203 4.543 4.340 0.000 0.000 0.323 141 R C 0.339 176.736 176.300 0.162 0.000 1.067 141 R CA -0.044 56.200 56.100 0.241 0.000 0.946 141 R CB -0.307 30.189 30.300 0.326 0.000 0.991 141 R HN 0.466 nan 8.270 nan 0.000 0.448 142 E N 2.844 123.162 120.200 0.197 0.000 2.227 142 E HA 0.336 4.686 4.350 0.000 0.000 0.282 142 E C 0.206 176.823 176.600 0.028 0.000 1.015 142 E CA -0.534 55.931 56.400 0.108 0.000 0.823 142 E CB 1.661 31.420 29.700 0.098 0.000 1.081 142 E HN 0.379 nan 8.360 nan 0.000 0.396 143 V N -0.453 119.452 119.914 -0.015 0.000 3.206 143 V HA 0.608 4.728 4.120 0.000 0.000 0.305 143 V C -0.237 175.869 176.094 0.021 0.000 1.257 143 V CA -0.963 61.266 62.300 -0.119 0.000 1.057 143 V CB 2.037 33.666 31.823 -0.324 0.000 1.075 143 V HN 0.482 nan 8.190 nan 0.000 0.443 144 T N 2.908 117.442 114.554 -0.034 0.000 2.795 144 T HA 0.681 5.031 4.350 0.000 0.000 0.282 144 T C -0.208 174.386 174.700 -0.177 0.000 0.980 144 T CA -0.055 61.993 62.100 -0.087 0.000 1.012 144 T CB 0.766 69.477 68.868 -0.261 0.000 0.936 144 T HN 0.616 nan 8.240 nan 0.000 0.457 145 I N 4.054 124.556 120.570 -0.114 0.000 2.330 145 I HA 0.294 4.464 4.170 0.000 0.000 0.286 145 I C -0.554 175.534 176.117 -0.048 0.000 1.025 145 I CA -0.901 60.354 61.300 -0.075 0.000 1.197 145 I CB 0.440 38.345 38.000 -0.159 0.000 1.358 145 I HN 0.582 nan 8.210 nan 0.000 0.467 146 Y N 4.543 124.962 120.300 0.199 0.000 2.397 146 Y HA 0.500 5.050 4.550 0.000 0.000 0.335 146 Y C 1.116 177.146 175.900 0.215 0.000 1.213 146 Y CA 0.206 58.410 58.100 0.174 0.000 1.391 146 Y CB 0.985 39.501 38.460 0.093 0.000 1.293 146 Y HN 0.630 nan 8.280 nan 0.000 0.557 147 G N 0.889 109.821 108.800 0.220 0.000 3.085 147 G HA2 0.298 4.258 3.960 0.000 0.000 0.264 147 G HA3 0.298 4.258 3.960 0.000 0.000 0.264 147 G C -1.457 173.364 174.900 -0.132 0.000 1.206 147 G CA -1.007 43.979 45.100 -0.190 0.000 0.809 147 G HN 0.406 nan 8.290 nan 0.000 0.592 148 F N 2.366 122.057 119.950 -0.433 0.000 2.500 148 F HA 0.065 4.593 4.527 0.000 0.000 0.409 148 F C 1.767 177.490 175.800 -0.129 0.000 0.982 148 F CA 0.905 58.741 58.000 -0.274 0.000 1.163 148 F CB 0.016 38.840 39.000 -0.294 0.000 0.942 148 F HN 0.561 nan 8.300 nan 0.000 0.535 149 R N 3.340 123.434 120.500 -0.677 0.000 3.770 149 R HA -0.283 4.057 4.340 0.000 0.000 0.305 149 R C 0.106 176.279 176.300 -0.212 0.000 1.184 149 R CA 0.846 56.636 56.100 -0.517 0.000 0.823 149 R CB -2.239 27.708 30.300 -0.588 0.000 1.285 149 R HN 0.914 nan 8.270 nan 0.000 0.499 150 D N -0.314 120.016 120.400 -0.117 0.000 2.811 150 D HA -0.200 4.440 4.640 0.000 0.000 0.231 150 D C 0.211 176.572 176.300 0.100 0.000 1.157 150 D CA 1.535 55.546 54.000 0.018 0.000 0.716 150 D CB -0.599 40.188 40.800 -0.022 0.000 1.077 150 D HN 0.382 nan 8.370 nan 0.000 0.428 151 L N -0.526 120.737 121.223 0.065 0.000 2.479 151 L HA 0.310 4.650 4.340 0.000 0.000 0.248 151 L C 0.936 177.911 176.870 0.175 0.000 1.205 151 L CA -0.358 54.549 54.840 0.112 0.000 0.817 151 L CB 1.050 43.166 42.059 0.096 0.000 1.162 151 L HN 0.053 nan 8.230 nan 0.000 0.486 152 c N 1.295 119.989 118.600 0.157 0.000 2.417 152 c HA 0.394 4.964 4.570 0.000 0.000 0.324 152 c C 0.432 174.650 174.090 0.214 0.000 1.240 152 c CA -0.906 55.498 56.329 0.124 0.000 1.632 152 c CB 1.361 43.901 42.510 0.050 0.000 2.241 152 c HN 0.712 nan 8.230 nan 0.000 0.499 153 M N 3.339 123.072 119.600 0.222 0.000 2.390 153 M HA 0.061 4.541 4.480 0.000 0.000 0.353 153 M C 0.132 176.746 176.300 0.523 0.000 1.623 153 M CA 1.066 56.499 55.300 0.222 0.000 1.065 153 M CB -0.030 32.419 32.600 -0.253 0.000 2.025 153 M HN 0.773 nan 8.290 nan 0.000 0.461 154 E N 3.312 123.806 120.200 0.490 0.000 2.222 154 E HA 0.369 4.719 4.350 0.000 0.000 0.267 154 E C -1.014 175.834 176.600 0.414 0.000 0.884 154 E CA -0.771 55.898 56.400 0.450 0.000 0.764 154 E CB 1.386 31.296 29.700 0.350 0.000 1.169 154 E HN 0.655 nan 8.360 nan 0.000 0.413 155 S N 3.462 119.269 115.700 0.178 0.000 2.489 155 S HA 0.401 4.871 4.470 0.000 0.000 0.277 155 S C -0.547 174.076 174.600 0.039 0.000 1.230 155 S CA -0.750 57.475 58.200 0.041 0.000 1.053 155 S CB 0.491 63.549 63.200 -0.236 0.000 0.955 155 S HN 0.524 nan 8.310 nan 0.000 0.488 156 N N 2.425 121.127 118.700 0.002 0.000 2.664 156 N HA 0.556 5.296 4.740 0.000 0.000 0.257 156 N C 0.780 176.284 175.510 -0.011 0.000 1.108 156 N CA 0.173 53.285 53.050 0.104 0.000 0.822 156 N CB 1.301 40.071 38.487 0.472 0.000 1.199 156 N HN 0.999 nan 8.380 nan 0.000 0.529 157 G N 1.710 110.501 108.800 -0.014 0.000 2.622 157 G HA2 -0.373 3.587 3.960 0.000 0.000 0.307 157 G HA3 -0.373 3.587 3.960 0.000 0.000 0.307 157 G C 1.074 175.936 174.900 -0.064 0.000 1.226 157 G CA 0.261 45.343 45.100 -0.030 0.000 0.997 157 G HN 0.664 nan 8.290 nan 0.000 0.551 158 G N 0.104 108.865 108.800 -0.065 0.000 2.776 158 G HA2 0.389 4.349 3.960 0.000 0.000 0.209 158 G HA3 0.389 4.349 3.960 0.000 0.000 0.209 158 G C 0.691 175.502 174.900 -0.148 0.000 1.145 158 G CA 1.674 46.725 45.100 -0.080 0.000 0.791 158 G HN 1.037 nan 8.290 nan 0.000 0.530 159 S N -1.511 114.043 115.700 -0.243 0.000 2.621 159 S HA 0.627 5.097 4.470 0.000 0.000 0.302 159 S C -1.008 173.237 174.600 -0.591 0.000 1.093 159 S CA -0.588 57.317 58.200 -0.492 0.000 1.017 159 S CB 2.657 65.360 63.200 -0.829 0.000 1.077 159 S HN 0.045 nan 8.310 nan 0.000 0.517 160 V N 2.898 122.405 119.914 -0.679 0.000 2.656 160 V HA 0.855 4.975 4.120 0.000 0.000 0.307 160 V C -2.063 173.712 176.094 -0.531 0.000 1.051 160 V CA -0.432 61.578 62.300 -0.483 0.000 0.893 160 V CB 1.098 32.801 31.823 -0.200 0.000 0.999 160 V HN 0.983 nan 8.190 nan 0.000 0.426 161 W N 4.290 125.648 121.300 0.097 0.000 3.098 161 W HA 0.786 5.446 4.660 0.000 0.000 0.367 161 W C -0.628 175.966 176.519 0.124 0.000 1.163 161 W CA -0.998 56.401 57.345 0.089 0.000 1.113 161 W CB 0.686 30.193 29.460 0.077 0.000 1.501 161 W HN 0.555 nan 8.180 nan 0.000 0.598 162 V N -0.532 119.639 119.914 0.430 0.000 2.435 162 V HA 0.791 4.911 4.120 0.000 0.000 0.290 162 V C -0.451 175.778 176.094 0.225 0.000 1.030 162 V CA -0.776 61.712 62.300 0.314 0.000 0.881 162 V CB 1.175 33.174 31.823 0.294 0.000 0.983 162 V HN 0.658 nan 8.190 nan 0.000 0.445 163 E N 2.083 122.390 120.200 0.179 0.000 2.446 163 E HA 0.401 4.751 4.350 0.000 0.000 0.276 163 E C -0.862 175.789 176.600 0.086 0.000 0.969 163 E CA -1.095 55.361 56.400 0.094 0.000 0.800 163 E CB 1.642 31.379 29.700 0.062 0.000 1.341 163 E HN 0.631 nan 8.360 nan 0.000 0.460 164 T N 1.160 115.743 114.554 0.048 0.000 2.849 164 T HA -0.022 4.328 4.350 0.000 0.000 0.289 164 T C 0.378 175.119 174.700 0.067 0.000 1.010 164 T CA 0.081 62.209 62.100 0.047 0.000 1.161 164 T CB -0.373 68.508 68.868 0.022 0.000 0.989 164 T HN 0.388 nan 8.240 nan 0.000 0.523 165 c N 3.758 122.412 118.600 0.090 0.000 2.676 165 c HA 0.191 4.761 4.570 0.000 0.000 0.416 165 c C 1.019 175.157 174.090 0.081 0.000 1.299 165 c CA -0.413 55.979 56.329 0.105 0.000 2.048 165 c CB -0.281 42.341 42.510 0.188 0.000 2.713 165 c HN 0.793 nan 8.230 nan 0.000 0.624 166 D N 1.403 121.845 120.400 0.070 0.000 2.336 166 D HA 0.099 4.739 4.640 0.000 0.000 0.248 166 D C -0.576 175.752 176.300 0.047 0.000 1.326 166 D CA 0.128 54.159 54.000 0.051 0.000 0.973 166 D CB 1.496 42.320 40.800 0.039 0.000 1.255 166 D HN 0.562 nan 8.370 nan 0.000 0.558 167 S N 1.375 117.107 115.700 0.053 0.000 2.931 167 S HA -0.110 4.360 4.470 0.000 0.000 0.342 167 S C 1.000 175.619 174.600 0.033 0.000 1.220 167 S CA 0.989 59.219 58.200 0.050 0.000 1.045 167 S CB -0.031 63.197 63.200 0.045 0.000 0.758 167 S HN 0.559 nan 8.310 nan 0.000 0.508 168 S N 1.653 117.372 115.700 0.031 0.000 3.358 168 S HA -0.246 4.224 4.470 0.000 0.000 0.309 168 S C 0.203 174.805 174.600 0.003 0.000 1.247 168 S CA 1.307 59.517 58.200 0.017 0.000 0.961 168 S CB -1.182 62.028 63.200 0.016 0.000 1.074 168 S HN 0.925 nan 8.310 nan 0.000 0.625 169 Q N 0.620 120.422 119.800 0.004 0.000 2.286 169 Q HA 0.165 4.505 4.340 0.000 0.000 0.267 169 Q C 1.007 176.985 176.000 -0.038 0.000 1.028 169 Q CA -0.367 55.431 55.803 -0.009 0.000 0.901 169 Q CB 0.498 29.239 28.738 0.006 0.000 1.183 169 Q HN 0.007 nan 8.270 nan 0.000 0.392 170 K N 2.414 122.782 120.400 -0.053 0.000 2.211 170 K HA -0.144 4.176 4.320 0.000 0.000 0.203 170 K C 0.984 177.485 176.600 -0.165 0.000 1.050 170 K CA 1.537 57.768 56.287 -0.093 0.000 0.945 170 K CB -0.300 32.151 32.500 -0.081 0.000 0.732 170 K HN 0.786 nan 8.250 nan 0.000 0.451 171 N N 0.168 118.784 118.700 -0.141 0.000 2.434 171 N HA -0.061 4.679 4.740 0.000 0.000 0.196 171 N C 0.820 176.189 175.510 -0.235 0.000 1.183 171 N CA 0.030 52.951 53.050 -0.214 0.000 0.849 171 N CB 0.136 38.563 38.487 -0.100 0.000 0.992 171 N HN 0.182 nan 8.380 nan 0.000 0.460 172 Q N -0.232 119.468 119.800 -0.167 0.000 2.194 172 Q HA 0.199 4.539 4.340 0.000 0.000 0.214 172 Q C -0.526 175.417 176.000 -0.096 0.000 0.838 172 Q CA -0.106 55.676 55.803 -0.035 0.000 0.972 172 Q CB 0.691 29.452 28.738 0.037 0.000 1.131 172 Q HN 0.123 nan 8.270 nan 0.000 0.498 173 K N 0.125 120.338 120.400 -0.311 0.000 2.138 173 K HA 0.339 4.659 4.320 0.000 0.000 0.263 173 K C -1.195 175.083 176.600 -0.537 0.000 0.965 173 K CA -0.107 56.044 56.287 -0.227 0.000 0.868 173 K CB 0.959 33.383 32.500 -0.128 0.000 1.083 173 K HN -0.020 nan 8.250 nan 0.000 0.443 174 W N 0.318 121.596 121.300 -0.038 0.000 2.883 174 W HA 0.521 5.181 4.660 0.000 0.000 0.335 174 W C -0.415 176.112 176.519 0.013 0.000 1.083 174 W CA -0.899 56.434 57.345 -0.020 0.000 1.233 174 W CB 1.612 31.045 29.460 -0.045 0.000 1.412 174 W HN 0.551 nan 8.180 nan 0.000 0.490 175 A N 3.513 126.498 122.820 0.274 0.000 2.252 175 A HA 0.649 4.969 4.320 0.000 0.000 0.309 175 A C -1.107 176.692 177.584 0.358 0.000 1.285 175 A CA -0.565 51.634 52.037 0.269 0.000 0.900 175 A CB 0.155 19.348 19.000 0.322 0.000 1.157 175 A HN 0.555 nan 8.150 nan 0.000 0.536 176 L N 3.876 125.240 121.223 0.236 0.000 2.295 176 L HA 0.269 4.609 4.340 0.000 0.000 0.288 176 L C -0.458 176.546 176.870 0.224 0.000 1.079 176 L CA 0.198 55.176 54.840 0.229 0.000 0.830 176 L CB -0.808 41.296 42.059 0.075 0.000 1.200 176 L HN 0.587 nan 8.230 nan 0.000 0.438 177 Y N 0.870 121.237 120.300 0.113 0.000 2.301 177 Y HA 0.349 4.899 4.550 0.000 0.000 0.325 177 Y C 1.536 177.487 175.900 0.085 0.000 1.203 177 Y CA 0.138 58.290 58.100 0.086 0.000 1.255 177 Y CB 1.460 39.959 38.460 0.065 0.000 1.232 177 Y HN 0.683 nan 8.280 nan 0.000 0.501 178 G N 0.785 109.674 108.800 0.149 0.000 2.498 178 G HA2 -0.250 3.711 3.960 0.000 0.000 0.219 178 G HA3 -0.250 3.711 3.960 0.000 0.000 0.219 178 G C 0.945 175.910 174.900 0.108 0.000 1.119 178 G CA 0.948 46.124 45.100 0.126 0.000 0.766 178 G HN 0.778 nan 8.290 nan 0.000 0.552 179 D N -0.819 119.640 120.400 0.099 0.000 2.371 179 D HA 0.201 4.841 4.640 0.000 0.000 0.221 179 D C 1.752 178.069 176.300 0.029 0.000 0.986 179 D CA 0.875 54.861 54.000 -0.023 0.000 0.899 179 D CB -0.447 40.306 40.800 -0.077 0.000 0.902 179 D HN 0.475 nan 8.370 nan 0.000 0.530 180 G N -0.314 108.563 108.800 0.129 0.000 2.195 180 G HA2 -0.242 3.718 3.960 0.000 0.000 0.224 180 G HA3 -0.242 3.718 3.960 0.000 0.000 0.224 180 G C 0.350 175.384 174.900 0.223 0.000 0.990 180 G CA 0.224 45.421 45.100 0.162 0.000 0.639 180 G HN 0.817 nan 8.290 nan 0.000 0.514 181 S N -0.139 115.680 115.700 0.198 0.000 2.601 181 S HA 0.764 5.234 4.470 0.000 0.000 0.271 181 S C 0.003 174.754 174.600 0.251 0.000 1.305 181 S CA -0.568 57.757 58.200 0.207 0.000 1.022 181 S CB 1.911 65.134 63.200 0.040 0.000 0.940 181 S HN 0.615 nan 8.310 nan 0.000 0.525 182 I N 2.027 122.723 120.570 0.209 0.000 2.411 182 I HA 0.427 4.597 4.170 0.000 0.000 0.284 182 I C 0.043 176.282 176.117 0.204 0.000 1.012 182 I CA -0.499 60.898 61.300 0.163 0.000 1.119 182 I CB 1.270 39.215 38.000 -0.092 0.000 1.261 182 I HN 0.547 nan 8.210 nan 0.000 0.448 183 R N 6.958 127.631 120.500 0.288 0.000 2.534 183 R HA 0.460 4.800 4.340 0.000 0.000 0.301 183 R C -2.704 173.724 176.300 0.214 0.000 0.961 183 R CA -1.971 54.249 56.100 0.200 0.000 0.871 183 R CB 1.900 32.199 30.300 -0.001 0.000 1.170 183 R HN 0.222 nan 8.270 nan 0.000 0.446 184 P HA -0.062 nan 4.420 nan 0.000 0.267 184 P C 0.037 177.204 177.300 -0.222 0.000 1.209 184 P CA 0.123 62.976 63.100 -0.411 0.000 0.763 184 P CB 0.811 32.259 31.700 -0.420 0.000 0.816 185 K N 3.874 124.119 120.400 -0.258 0.000 2.152 185 K HA -0.205 4.116 4.320 0.000 0.000 0.206 185 K C 1.391 177.934 176.600 -0.095 0.000 1.048 185 K CA 1.551 57.775 56.287 -0.106 0.000 0.933 185 K CB -0.018 32.417 32.500 -0.108 0.000 0.721 185 K HN 0.397 nan 8.250 nan 0.000 0.447 186 Q N -0.210 119.497 119.800 -0.154 0.000 2.435 186 Q HA 0.003 4.343 4.340 0.000 0.000 0.207 186 Q C -0.168 175.783 176.000 -0.082 0.000 0.956 186 Q CA 0.277 56.016 55.803 -0.107 0.000 0.917 186 Q CB 0.272 28.937 28.738 -0.122 0.000 0.997 186 Q HN 0.154 nan 8.270 nan 0.000 0.497 187 N N 0.057 118.706 118.700 -0.085 0.000 2.747 187 N HA 0.046 4.786 4.740 0.000 0.000 0.262 187 N C -0.992 174.488 175.510 -0.051 0.000 1.261 187 N CA 0.016 53.032 53.050 -0.057 0.000 0.809 187 N CB 0.956 39.408 38.487 -0.059 0.000 1.450 187 N HN -0.027 nan 8.380 nan 0.000 0.560 188 Q N 0.543 120.328 119.800 -0.026 0.000 2.282 188 Q HA 0.131 4.471 4.340 0.000 0.000 0.205 188 Q C -0.237 175.700 176.000 -0.105 0.000 0.915 188 Q CA 0.153 55.936 55.803 -0.033 0.000 0.949 188 Q CB 0.586 29.383 28.738 0.097 0.000 1.035 188 Q HN 0.433 nan 8.270 nan 0.000 0.484 189 D N -0.007 120.347 120.400 -0.076 0.000 2.354 189 D HA -0.000 4.640 4.640 0.000 0.000 0.209 189 D C 0.319 176.571 176.300 -0.081 0.000 1.015 189 D CA 0.612 54.562 54.000 -0.082 0.000 0.867 189 D CB 0.549 41.317 40.800 -0.054 0.000 0.933 189 D HN 0.151 nan 8.370 nan 0.000 0.520 190 Q N -0.277 119.481 119.800 -0.069 0.000 2.215 190 Q HA 0.441 4.781 4.340 0.000 0.000 0.256 190 Q C -0.607 175.375 176.000 -0.030 0.000 0.972 190 Q CA -0.311 55.465 55.803 -0.045 0.000 0.889 190 Q CB 2.623 31.340 28.738 -0.034 0.000 1.281 190 Q HN -0.004 nan 8.270 nan 0.000 0.456 191 c N 1.407 120.008 118.600 0.002 0.000 2.686 191 c HA 0.429 4.999 4.570 0.000 0.000 0.318 191 c C 0.018 174.154 174.090 0.076 0.000 1.160 191 c CA -0.789 55.563 56.329 0.038 0.000 1.396 191 c CB 1.052 43.573 42.510 0.017 0.000 1.924 191 c HN 0.738 nan 8.230 nan 0.000 0.471 192 L N 3.199 124.471 121.223 0.083 0.000 2.525 192 L HA 0.282 4.622 4.340 0.000 0.000 0.278 192 L C 0.283 177.288 176.870 0.225 0.000 1.218 192 L CA 1.164 56.011 54.840 0.012 0.000 0.878 192 L CB 0.260 42.132 42.059 -0.311 0.000 1.127 192 L HN 0.747 nan 8.230 nan 0.000 0.492 193 T N 0.524 115.196 114.554 0.196 0.000 3.071 193 T HA 0.198 4.548 4.350 0.000 0.000 0.311 193 T C -0.301 174.528 174.700 0.214 0.000 1.042 193 T CA -0.778 61.460 62.100 0.230 0.000 1.028 193 T CB 1.657 70.575 68.868 0.083 0.000 1.068 193 T HN 0.598 nan 8.240 nan 0.000 0.451 194 S N 1.542 117.380 115.700 0.231 0.000 2.485 194 S HA 0.354 4.824 4.470 0.000 0.000 0.312 194 S C 1.662 176.277 174.600 0.025 0.000 1.102 194 S CA -0.497 57.775 58.200 0.120 0.000 1.066 194 S CB 0.666 63.930 63.200 0.107 0.000 1.102 194 S HN 0.961 nan 8.310 nan 0.000 0.519 195 G N 2.901 111.712 108.800 0.019 0.000 2.479 195 G HA2 -0.080 3.880 3.960 0.000 0.000 0.220 195 G HA3 -0.080 3.880 3.960 0.000 0.000 0.220 195 G C 0.683 175.575 174.900 -0.014 0.000 1.115 195 G CA 0.208 45.306 45.100 -0.003 0.000 0.757 195 G HN 0.663 nan 8.290 nan 0.000 0.560 196 R N -1.227 119.267 120.500 -0.011 0.000 2.855 196 R HA 0.341 4.681 4.340 0.000 0.000 0.266 196 R C -0.776 175.508 176.300 -0.027 0.000 1.034 196 R CA -0.848 55.240 56.100 -0.019 0.000 0.944 196 R CB 0.825 31.119 30.300 -0.010 0.000 1.219 196 R HN -0.128 nan 8.270 nan 0.000 0.474 197 D N 0.240 120.618 120.400 -0.037 0.000 2.339 197 D HA 0.066 4.706 4.640 0.000 0.000 0.217 197 D C -0.095 176.184 176.300 -0.034 0.000 1.050 197 D CA 0.528 54.499 54.000 -0.049 0.000 0.856 197 D CB 0.388 41.150 40.800 -0.063 0.000 0.922 197 D HN 0.205 nan 8.370 nan 0.000 0.518 198 S N 0.460 116.148 115.700 -0.020 0.000 2.549 198 S HA 0.082 4.552 4.470 0.000 0.000 0.286 198 S C 0.576 175.172 174.600 -0.006 0.000 1.314 198 S CA -0.445 57.746 58.200 -0.015 0.000 1.062 198 S CB 1.192 64.390 63.200 -0.003 0.000 0.865 198 S HN -0.072 nan 8.310 nan 0.000 0.498 199 V N 4.397 124.296 119.914 -0.025 0.000 2.720 199 V HA -0.019 4.101 4.120 0.000 0.000 0.307 199 V C 1.063 177.192 176.094 0.058 0.000 1.071 199 V CA 0.815 63.100 62.300 -0.025 0.000 1.199 199 V CB 0.553 32.311 31.823 -0.108 0.000 0.900 199 V HN 1.184 nan 8.190 nan 0.000 0.494 200 S N 1.566 117.355 115.700 0.149 0.000 3.228 200 S HA -0.172 4.298 4.470 0.000 0.000 0.282 200 S C 0.598 175.253 174.600 0.092 0.000 1.286 200 S CA 1.114 59.414 58.200 0.167 0.000 1.066 200 S CB -1.475 61.816 63.200 0.152 0.000 1.277 200 S HN 0.986 nan 8.310 nan 0.000 0.661 201 T N 2.566 117.163 114.554 0.071 0.000 2.908 201 T HA 0.263 4.613 4.350 0.000 0.000 0.301 201 T C 0.602 175.334 174.700 0.055 0.000 1.019 201 T CA 0.070 62.201 62.100 0.051 0.000 1.152 201 T CB 0.641 69.533 68.868 0.039 0.000 0.966 201 T HN 0.194 nan 8.240 nan 0.000 0.540 202 V N 5.809 125.745 119.914 0.036 0.000 2.488 202 V HA 0.214 4.334 4.120 0.000 0.000 0.277 202 V C 0.740 176.835 176.094 0.003 0.000 1.046 202 V CA -0.458 61.854 62.300 0.020 0.000 0.986 202 V CB 0.409 32.238 31.823 0.011 0.000 0.989 202 V HN 0.723 nan 8.190 nan 0.000 0.475 203 I N 6.332 126.891 120.570 -0.018 0.000 2.519 203 I HA 0.303 4.473 4.170 0.000 0.000 0.287 203 I C 0.342 176.408 176.117 -0.085 0.000 1.047 203 I CA 0.026 61.305 61.300 -0.036 0.000 1.381 203 I CB 0.920 38.861 38.000 -0.099 0.000 1.417 203 I HN 0.877 nan 8.210 nan 0.000 0.540 204 N N 6.560 125.223 118.700 -0.061 0.000 3.229 204 N HA 0.544 5.284 4.740 0.000 0.000 0.315 204 N C -1.133 174.341 175.510 -0.059 0.000 1.520 204 N CA -0.765 52.228 53.050 -0.095 0.000 0.769 204 N CB 1.347 39.785 38.487 -0.082 0.000 1.766 204 N HN 0.388 nan 8.380 nan 0.000 0.618 205 I N 0.764 121.297 120.570 -0.060 0.000 2.382 205 I HA 0.451 4.621 4.170 0.000 0.000 0.286 205 I C -0.265 175.837 176.117 -0.024 0.000 1.002 205 I CA -0.972 60.314 61.300 -0.023 0.000 1.135 205 I CB 1.526 39.517 38.000 -0.014 0.000 1.288 205 I HN 0.526 nan 8.210 nan 0.000 0.448 206 V N 1.968 121.875 119.914 -0.012 0.000 3.160 206 V HA 0.578 4.698 4.120 0.000 0.000 0.310 206 V C 0.105 176.186 176.094 -0.021 0.000 1.181 206 V CA -0.862 61.427 62.300 -0.018 0.000 1.047 206 V CB 1.777 33.590 31.823 -0.016 0.000 1.068 206 V HN 0.671 nan 8.190 nan 0.000 0.441 207 S N 0.227 115.910 115.700 -0.028 0.000 2.573 207 S HA -0.023 4.447 4.470 0.000 0.000 0.297 207 S C 1.025 175.599 174.600 -0.042 0.000 1.280 207 S CA 0.316 58.493 58.200 -0.037 0.000 1.061 207 S CB -0.134 63.045 63.200 -0.035 0.000 0.812 207 S HN 1.014 nan 8.310 nan 0.000 0.500 208 c N 4.031 122.594 118.600 -0.061 0.000 2.539 208 c HA 0.060 4.630 4.570 0.000 0.000 0.271 208 c C 2.711 176.760 174.090 -0.068 0.000 1.412 208 c CA 0.355 56.640 56.329 -0.073 0.000 1.729 208 c CB -2.237 40.201 42.510 -0.121 0.000 1.739 208 c HN 1.004 nan 8.230 nan 0.000 0.570 209 S N 1.532 117.198 115.700 -0.056 0.000 2.402 209 S HA -0.053 4.417 4.470 0.000 0.000 0.229 209 S C 1.976 176.548 174.600 -0.048 0.000 1.021 209 S CA 1.593 59.762 58.200 -0.052 0.000 0.974 209 S CB -0.704 62.471 63.200 -0.042 0.000 0.800 209 S HN 0.563 nan 8.310 nan 0.000 0.484 210 G N 1.296 110.070 108.800 -0.043 0.000 2.422 210 G HA2 0.269 4.229 3.960 0.000 0.000 0.218 210 G HA3 0.269 4.229 3.960 0.000 0.000 0.218 210 G C 0.907 175.777 174.900 -0.050 0.000 1.140 210 G CA 0.380 45.455 45.100 -0.040 0.000 0.775 210 G HN 1.614 nan 8.290 nan 0.000 0.545 211 A N -0.335 122.450 122.820 -0.058 0.000 2.667 211 A HA -0.024 4.296 4.320 0.000 0.000 0.298 211 A C 1.115 178.655 177.584 -0.073 0.000 1.483 211 A CA 0.935 52.929 52.037 -0.072 0.000 0.738 211 A CB -2.170 16.780 19.000 -0.083 0.000 1.067 211 A HN 1.680 nan 8.150 nan 0.000 0.451 212 S N -0.961 114.699 115.700 -0.068 0.000 2.634 212 S HA 0.588 5.058 4.470 0.000 0.000 0.261 212 S C 1.774 176.315 174.600 -0.099 0.000 1.271 212 S CA 0.207 58.365 58.200 -0.070 0.000 0.985 212 S CB 0.945 64.109 63.200 -0.060 0.000 0.968 212 S HN 1.873 nan 8.310 nan 0.000 0.568 213 G N 0.685 109.432 108.800 -0.089 0.000 2.545 213 G HA2 -0.238 3.722 3.960 0.000 0.000 0.222 213 G HA3 -0.238 3.722 3.960 0.000 0.000 0.222 213 G C 1.197 175.948 174.900 -0.248 0.000 1.126 213 G CA 1.170 46.204 45.100 -0.110 0.000 0.754 213 G HN 1.240 nan 8.290 nan 0.000 0.583 214 S N -0.940 114.623 115.700 -0.228 0.000 2.583 214 S HA 0.304 4.774 4.470 0.000 0.000 0.239 214 S C 1.254 175.662 174.600 -0.320 0.000 0.966 214 S CA -0.205 57.779 58.200 -0.361 0.000 0.973 214 S CB 0.514 63.586 63.200 -0.213 0.000 0.794 214 S HN 0.503 nan 8.310 nan 0.000 0.463 215 Q N 0.658 120.310 119.800 -0.247 0.000 2.247 215 Q HA 0.298 4.638 4.340 0.000 0.000 0.211 215 Q C 0.355 176.229 176.000 -0.210 0.000 0.861 215 Q CA -0.102 55.649 55.803 -0.087 0.000 0.949 215 Q CB 0.557 29.281 28.738 -0.023 0.000 1.115 215 Q HN 0.458 nan 8.270 nan 0.000 0.507 216 R N 0.348 120.537 120.500 -0.519 0.000 2.295 216 R HA 0.338 4.678 4.340 0.000 0.000 0.324 216 R C -1.751 174.173 176.300 -0.626 0.000 0.968 216 R CA -0.224 55.651 56.100 -0.374 0.000 0.837 216 R CB 0.684 30.865 30.300 -0.198 0.000 1.133 216 R HN -0.057 nan 8.270 nan 0.000 0.450 217 W N 2.784 124.052 121.300 -0.054 0.000 2.902 217 W HA 0.573 5.233 4.660 0.000 0.000 0.346 217 W C -0.990 175.493 176.519 -0.061 0.000 1.139 217 W CA -0.829 56.446 57.345 -0.117 0.000 1.139 217 W CB 1.698 31.009 29.460 -0.247 0.000 1.439 217 W HN 0.071 nan 8.180 nan 0.000 0.558 218 V N 2.152 122.159 119.914 0.156 0.000 2.483 218 V HA 0.355 4.475 4.120 0.000 0.000 0.297 218 V C -0.941 175.186 176.094 0.055 0.000 1.027 218 V CA -1.060 61.321 62.300 0.136 0.000 0.855 218 V CB 0.800 32.685 31.823 0.104 0.000 0.995 218 V HN 0.290 nan 8.190 nan 0.000 0.424 219 F N 3.273 123.281 119.950 0.096 0.000 2.438 219 F HA 0.483 5.010 4.527 0.000 0.000 0.356 219 F C 1.161 177.012 175.800 0.085 0.000 1.099 219 F CA -0.126 57.918 58.000 0.074 0.000 1.185 219 F CB 1.444 40.478 39.000 0.056 0.000 1.115 219 F HN 0.565 nan 8.300 nan 0.000 0.526 220 T N -0.512 114.173 114.554 0.219 0.000 2.943 220 T HA 0.164 4.514 4.350 0.000 0.000 0.284 220 T C 1.123 175.921 174.700 0.163 0.000 1.015 220 T CA -0.910 61.287 62.100 0.163 0.000 1.042 220 T CB 1.284 70.221 68.868 0.115 0.000 1.055 220 T HN 0.685 nan 8.240 nan 0.000 0.500 221 N N 0.490 119.265 118.700 0.126 0.000 2.272 221 N HA -0.173 4.567 4.740 0.000 0.000 0.185 221 N C 0.914 176.485 175.510 0.102 0.000 1.014 221 N CA 1.377 54.492 53.050 0.108 0.000 0.870 221 N CB 0.006 38.543 38.487 0.083 0.000 0.975 221 N HN 0.720 nan 8.380 nan 0.000 0.433 222 E N -0.769 119.490 120.200 0.098 0.000 2.502 222 E HA 0.161 4.511 4.350 0.000 0.000 0.194 222 E C 1.146 177.811 176.600 0.108 0.000 1.062 222 E CA 0.555 57.008 56.400 0.087 0.000 0.867 222 E CB -0.120 29.622 29.700 0.071 0.000 0.888 222 E HN 0.449 nan 8.360 nan 0.000 0.510 223 G N -0.278 108.613 108.800 0.151 0.000 2.176 223 G HA2 -0.238 3.722 3.960 0.000 0.000 0.232 223 G HA3 -0.238 3.722 3.960 0.000 0.000 0.232 223 G C 0.402 175.449 174.900 0.244 0.000 0.986 223 G CA -0.127 45.089 45.100 0.193 0.000 0.643 223 G HN 0.552 nan 8.290 nan 0.000 0.522 224 A N -0.171 122.767 122.820 0.197 0.000 2.286 224 A HA 0.816 5.137 4.320 0.000 0.000 0.286 224 A C 0.187 177.845 177.584 0.124 0.000 1.097 224 A CA -0.319 51.847 52.037 0.214 0.000 0.821 224 A CB 0.591 19.673 19.000 0.137 0.000 1.076 224 A HN 0.751 nan 8.150 nan 0.000 0.490 225 I N 2.089 122.674 120.570 0.026 0.000 2.390 225 I HA 0.269 4.439 4.170 0.000 0.000 0.283 225 I C -0.920 175.156 176.117 -0.068 0.000 1.016 225 I CA 0.034 61.160 61.300 -0.290 0.000 1.151 225 I CB 0.849 38.359 38.000 -0.816 0.000 1.293 225 I HN 0.442 nan 8.210 nan 0.000 0.458 226 L N 5.605 126.855 121.223 0.045 0.000 2.325 226 L HA 0.444 4.785 4.340 0.000 0.000 0.278 226 L C 0.456 177.445 176.870 0.197 0.000 1.023 226 L CA -0.705 54.217 54.840 0.135 0.000 0.811 226 L CB 1.471 43.560 42.059 0.049 0.000 1.249 226 L HN 0.571 nan 8.230 nan 0.000 0.431 227 N N 1.793 120.534 118.700 0.069 0.000 2.468 227 N HA -0.024 4.716 4.740 0.000 0.000 0.265 227 N C 0.806 176.128 175.510 -0.313 0.000 1.199 227 N CA -0.378 52.392 53.050 -0.467 0.000 0.928 227 N CB 1.172 39.287 38.487 -0.621 0.000 1.059 227 N HN 0.584 nan 8.380 nan 0.000 0.467 228 L N 5.900 126.926 121.223 -0.328 0.000 2.012 228 L HA -0.165 4.175 4.340 0.000 0.000 0.210 228 L C 2.340 178.986 176.870 -0.374 0.000 1.073 228 L CA 1.936 56.646 54.840 -0.217 0.000 0.748 228 L CB -0.620 41.377 42.059 -0.103 0.000 0.891 228 L HN 0.697 nan 8.230 nan 0.000 0.431 229 K N -0.542 119.583 120.400 -0.458 0.000 2.044 229 K HA -0.131 4.190 4.320 0.000 0.000 0.204 229 K C 1.644 177.983 176.600 -0.435 0.000 1.049 229 K CA 1.347 57.228 56.287 -0.677 0.000 0.945 229 K CB -0.167 32.072 32.500 -0.435 0.000 0.724 229 K HN 0.588 nan 8.250 nan 0.000 0.440 230 N N -0.832 117.691 118.700 -0.296 0.000 2.353 230 N HA 0.060 4.800 4.740 0.000 0.000 0.185 230 N C 0.980 176.395 175.510 -0.158 0.000 1.098 230 N CA 0.871 53.801 53.050 -0.200 0.000 0.872 230 N CB 0.535 38.928 38.487 -0.156 0.000 0.970 230 N HN 0.378 nan 8.380 nan 0.000 0.467 231 G N -0.218 108.487 108.800 -0.159 0.000 2.189 231 G HA2 -0.287 3.673 3.960 0.000 0.000 0.267 231 G HA3 -0.287 3.673 3.960 0.000 0.000 0.267 231 G C -0.180 174.691 174.900 -0.049 0.000 0.975 231 G CA 0.613 45.654 45.100 -0.099 0.000 0.644 231 G HN 0.356 nan 8.290 nan 0.000 0.537 232 L N 0.388 121.587 121.223 -0.040 0.000 2.439 232 L HA 0.650 4.990 4.340 0.000 0.000 0.261 232 L C 0.988 177.907 176.870 0.082 0.000 1.153 232 L CA -0.229 54.616 54.840 0.009 0.000 0.808 232 L CB 1.189 43.248 42.059 0.001 0.000 1.126 232 L HN 0.293 nan 8.230 nan 0.000 0.460 233 A N 3.023 125.908 122.820 0.109 0.000 2.312 233 A HA 0.588 4.908 4.320 0.000 0.000 0.326 233 A C -0.115 177.562 177.584 0.156 0.000 1.172 233 A CA -0.703 51.417 52.037 0.138 0.000 0.821 233 A CB 0.704 19.787 19.000 0.137 0.000 1.166 233 A HN 0.717 nan 8.150 nan 0.000 0.493 234 M N 2.346 121.997 119.600 0.086 0.000 2.252 234 M HA 0.085 4.565 4.480 0.000 0.000 0.348 234 M C -0.414 176.064 176.300 0.297 0.000 1.334 234 M CA 0.802 56.109 55.300 0.012 0.000 1.071 234 M CB 0.137 32.460 32.600 -0.462 0.000 1.763 234 M HN 0.749 nan 8.290 nan 0.000 0.452 235 D N 3.176 123.712 120.400 0.227 0.000 2.936 235 D HA 0.281 4.921 4.640 0.000 0.000 0.238 235 D C -1.420 174.926 176.300 0.077 0.000 1.248 235 D CA -0.472 53.613 54.000 0.142 0.000 0.903 235 D CB 2.069 42.912 40.800 0.072 0.000 1.544 235 D HN 0.282 nan 8.370 nan 0.000 0.543 236 V N 2.875 122.766 119.914 -0.039 0.000 2.397 236 V HA 0.319 4.439 4.120 0.000 0.000 0.262 236 V C 1.152 177.137 176.094 -0.182 0.000 1.047 236 V CA -0.709 61.543 62.300 -0.080 0.000 1.003 236 V CB 0.184 31.902 31.823 -0.176 0.000 1.037 236 V HN 0.686 nan 8.190 nan 0.000 0.480 237 A N 4.870 127.638 122.820 -0.086 0.000 2.540 237 A HA 0.216 4.536 4.320 0.000 0.000 0.264 237 A C 0.249 177.758 177.584 -0.124 0.000 1.080 237 A CA 0.342 52.313 52.037 -0.111 0.000 0.776 237 A CB -0.227 18.754 19.000 -0.032 0.000 1.011 237 A HN 0.844 nan 8.150 nan 0.000 0.514 238 Q N 2.674 122.359 119.800 -0.192 0.000 2.330 238 Q HA 0.594 4.934 4.340 0.000 0.000 0.269 238 Q C 0.870 176.799 176.000 -0.119 0.000 1.022 238 Q CA 0.393 56.099 55.803 -0.161 0.000 0.796 238 Q CB 1.466 30.049 28.738 -0.258 0.000 1.271 238 Q HN 1.348 nan 8.270 nan 0.000 0.450 239 A N 3.988 126.770 122.820 -0.064 0.000 1.629 239 A HA -0.330 3.990 4.320 0.000 0.000 0.323 239 A C 0.588 178.171 177.584 -0.002 0.000 3.767 239 A CA 2.433 54.454 52.037 -0.026 0.000 0.895 239 A CB -0.817 18.174 19.000 -0.016 0.000 0.766 239 A HN 0.762 nan 8.150 nan 0.000 0.562 240 N N -3.880 114.823 118.700 0.005 0.000 3.993 240 N HA 0.223 4.963 4.740 0.000 0.000 0.204 240 N C -2.890 172.655 175.510 0.057 0.000 1.071 240 N CA -0.477 52.601 53.050 0.046 0.000 1.076 240 N CB 1.002 39.510 38.487 0.035 0.000 1.644 240 N HN -0.113 nan 8.380 nan 0.000 0.650 241 P HA -0.180 nan 4.420 nan 0.000 0.222 241 P C 0.901 178.243 177.300 0.069 0.000 1.142 241 P CA 1.324 64.497 63.100 0.122 0.000 0.788 241 P CB 0.434 32.241 31.700 0.180 0.000 0.767 242 K N 1.103 121.524 120.400 0.035 0.000 2.217 242 K HA -0.078 4.242 4.320 0.000 0.000 0.202 242 K C 2.109 178.702 176.600 -0.013 0.000 1.051 242 K CA 0.797 57.078 56.287 -0.009 0.000 0.952 242 K CB -1.386 31.105 32.500 -0.015 0.000 0.736 242 K HN 0.175 nan 8.250 nan 0.000 0.453 243 L N -0.942 120.293 121.223 0.021 0.000 2.191 243 L HA -0.050 4.290 4.340 0.000 0.000 0.212 243 L C 1.086 178.011 176.870 0.091 0.000 1.103 243 L CA 0.865 55.729 54.840 0.040 0.000 0.769 243 L CB 0.069 42.149 42.059 0.035 0.000 0.908 243 L HN 0.361 nan 8.230 nan 0.000 0.438 244 R N -0.960 119.605 120.500 0.109 0.000 1.314 244 R HA -0.180 4.160 4.340 0.000 0.000 0.016 244 R C 0.160 176.629 176.300 0.281 0.000 0.959 244 R CA 1.176 57.403 56.100 0.212 0.000 1.967 244 R CB -1.376 29.096 30.300 0.287 0.000 0.172 244 R HN 0.419 nan 8.270 nan 0.000 0.730 245 R N 1.742 122.435 120.500 0.321 0.000 2.627 245 R HA -0.084 4.256 4.340 0.000 0.000 0.251 245 R C 0.247 176.626 176.300 0.132 0.000 0.897 245 R CA 1.051 57.272 56.100 0.200 0.000 1.053 245 R CB -0.470 29.909 30.300 0.131 0.000 0.878 245 R HN 0.306 nan 8.270 nan 0.000 0.420 246 I N 4.834 125.454 120.570 0.083 0.000 2.353 246 I HA 0.344 4.514 4.170 0.000 0.000 0.293 246 I C 0.792 176.921 176.117 0.020 0.000 0.992 246 I CA -0.562 60.773 61.300 0.058 0.000 1.268 246 I CB 0.846 38.846 38.000 0.000 0.000 1.387 246 I HN 0.512 nan 8.210 nan 0.000 0.478 247 I N 4.858 125.453 120.570 0.042 0.000 3.067 247 I HA 0.618 4.788 4.170 0.000 0.000 0.312 247 I C -0.433 175.741 176.117 0.095 0.000 1.073 247 I CA -1.154 60.182 61.300 0.060 0.000 1.016 247 I CB 2.177 40.221 38.000 0.074 0.000 1.227 247 I HN 0.468 nan 8.210 nan 0.000 0.456 248 I N 0.772 121.417 120.570 0.125 0.000 2.440 248 I HA 0.556 4.726 4.170 0.000 0.000 0.294 248 I C -1.427 174.821 176.117 0.219 0.000 0.995 248 I CA -0.467 60.928 61.300 0.159 0.000 1.306 248 I CB 1.332 39.422 38.000 0.150 0.000 1.407 248 I HN 0.689 nan 8.210 nan 0.000 0.501 249 Y N 5.280 125.600 120.300 0.034 0.000 2.571 249 Y HA 0.510 5.060 4.550 0.000 0.000 0.341 249 Y C -2.770 173.138 175.900 0.013 0.000 1.076 249 Y CA -2.256 55.853 58.100 0.015 0.000 1.029 249 Y CB 2.574 41.038 38.460 0.006 0.000 1.308 249 Y HN 0.458 nan 8.280 nan 0.000 0.461 250 P HA 0.118 nan 4.420 nan 0.000 0.265 250 P C -1.212 176.100 177.300 0.020 0.000 1.187 250 P CA 0.299 63.301 63.100 -0.162 0.000 0.766 250 P CB 0.428 31.957 31.700 -0.284 0.000 0.820 251 A N 2.803 125.639 122.820 0.025 0.000 2.520 251 A HA 0.295 4.615 4.320 0.000 0.000 0.245 251 A C 1.218 178.839 177.584 0.060 0.000 1.072 251 A CA 0.794 52.868 52.037 0.061 0.000 0.761 251 A CB -0.560 18.465 19.000 0.042 0.000 1.004 251 A HN 0.668 nan 8.150 nan 0.000 0.499 252 T N -1.076 113.524 114.554 0.077 0.000 2.975 252 T HA 0.431 4.781 4.350 0.000 0.000 0.261 252 T C 1.353 176.075 174.700 0.038 0.000 0.984 252 T CA 1.010 63.147 62.100 0.062 0.000 0.911 252 T CB 0.058 68.973 68.868 0.078 0.000 1.127 252 T HN 2.354 nan 8.240 nan 0.000 0.514 253 G N 2.038 110.860 108.800 0.038 0.000 2.168 253 G HA2 -0.264 3.696 3.960 0.000 0.000 0.263 253 G HA3 -0.264 3.696 3.960 0.000 0.000 0.263 253 G C 0.051 174.958 174.900 0.012 0.000 0.977 253 G CA 0.466 45.583 45.100 0.028 0.000 0.659 253 G HN 0.669 nan 8.290 nan 0.000 0.533 254 K N 0.108 120.507 120.400 -0.003 0.000 2.107 254 K HA 0.341 4.661 4.320 0.000 0.000 0.251 254 K C -1.428 175.145 176.600 -0.044 0.000 1.012 254 K CA -1.514 54.761 56.287 -0.021 0.000 0.920 254 K CB 1.056 33.534 32.500 -0.037 0.000 1.033 254 K HN -0.133 nan 8.250 nan 0.000 0.478 255 P HA -0.154 nan 4.420 nan 0.000 0.221 255 P C 0.418 177.707 177.300 -0.019 0.000 1.145 255 P CA 1.203 64.334 63.100 0.052 0.000 0.795 255 P CB 0.041 31.872 31.700 0.219 0.000 0.775 256 N N -0.864 117.642 118.700 -0.323 0.000 2.370 256 N HA -0.065 4.675 4.740 0.000 0.000 0.198 256 N C 0.888 176.138 175.510 -0.433 0.000 1.156 256 N CA 0.502 53.113 53.050 -0.731 0.000 0.839 256 N CB -0.421 37.355 38.487 -1.183 0.000 0.989 256 N HN 0.253 nan 8.380 nan 0.000 0.468 257 Q N -0.420 119.214 119.800 -0.277 0.000 2.118 257 Q HA 0.348 4.688 4.340 0.000 0.000 0.219 257 Q C -0.323 175.587 176.000 -0.150 0.000 0.794 257 Q CA -0.091 55.651 55.803 -0.102 0.000 1.035 257 Q CB 0.885 29.636 28.738 0.022 0.000 1.177 257 Q HN 0.321 nan 8.270 nan 0.000 0.478 258 M N 0.455 119.813 119.600 -0.403 0.000 2.364 258 M HA 0.410 4.890 4.480 0.000 0.000 0.334 258 M C -1.447 174.508 176.300 -0.575 0.000 1.107 258 M CA -0.231 54.909 55.300 -0.267 0.000 0.988 258 M CB 1.282 33.824 32.600 -0.097 0.000 1.673 258 M HN 0.006 nan 8.290 nan 0.000 0.441 259 W N 2.903 124.243 121.300 0.067 0.000 3.029 259 W HA 0.706 5.367 4.660 0.000 0.000 0.339 259 W C -1.477 175.121 176.519 0.131 0.000 1.198 259 W CA -0.698 56.698 57.345 0.085 0.000 1.148 259 W CB 1.281 30.758 29.460 0.029 0.000 1.451 259 W HN 0.399 nan 8.180 nan 0.000 0.564 260 L N 4.175 125.653 121.223 0.425 0.000 2.555 260 L HA 0.510 4.850 4.340 0.000 0.000 0.264 260 L C -2.715 174.323 176.870 0.280 0.000 0.972 260 L CA -2.084 52.942 54.840 0.310 0.000 0.876 260 L CB 1.583 43.787 42.059 0.243 0.000 1.216 260 L HN 0.034 nan 8.230 nan 0.000 0.415 261 P HA 0.276 nan 4.420 nan 0.000 0.281 261 P C -1.115 176.125 177.300 -0.100 0.000 1.252 261 P CA -0.115 62.947 63.100 -0.063 0.000 0.778 261 P CB 1.763 33.246 31.700 -0.362 0.000 0.895 262 V N 5.055 124.929 119.914 -0.066 0.000 2.540 262 V HA 0.327 4.447 4.120 0.000 0.000 0.302 262 V C 0.533 176.547 176.094 -0.134 0.000 1.035 262 V CA -0.602 61.694 62.300 -0.006 0.000 0.873 262 V CB 1.208 33.186 31.823 0.258 0.000 0.992 262 V HN 0.404 nan 8.190 nan 0.000 0.428 263 F N 0.000 119.992 119.950 0.070 0.000 2.286 263 F HA 0.000 4.527 4.527 0.000 0.000 0.279 263 F CA 0.000 58.031 58.000 0.052 0.000 1.383 263 F CB 0.000 39.018 39.000 0.030 0.000 1.145 263 F HN 0.000 nan 8.300 nan 0.000 0.574