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 3l44_1_B DATA FIRST_RESID 2 DATA SEQUENCE VVKFTKSEAL HKEALEHIVG GVNSPSRSFK AVGGGAPIAX ERGKGAYFWD DATA SEQUENCE VDGNKYIDYL AAYGPIITGH AHPHITKAIT TAAENGVLYG TPTALEVKFA DATA SEQUENCE KXLKEAXPAL DKVRFVNSGT EAVXTTIRVA RAYTGRTKIX KFAGCYHGHS DATA SEQUENCE DLVLVAAGSG PSTLGTPDSA GVPQSIAQEV ITVPFNNVET LKEALDKWGH DATA SEQUENCE EVAAILVEPI VGNFGIVEPK PGFLEKVNEL VHEAGALVIY DEVITAFRFX DATA SEQUENCE YGGAQDLLGV TPDLTALGXV IGGGLPIGAY GGKKEIXEQV APLGPAYQAG DATA SEQUENCE TXAGNPASXA SGIACLEVLQ QEGLYEKLDE LGATLEKGIL EQAAKHNIDI DATA SEQUENCE TLNRLKGALT VYFTTNTIED YDAAQDTDGE XFGKFFKLXL QEGVNLAPSK DATA SEQUENCE YEAWFLTTEH TKEDIEYTIE AVGRAFAALA DNK 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.000 176.094 -0.157 0.000 1.182 2 V CA 0.000 62.238 62.300 -0.103 0.000 1.235 2 V CB 0.000 31.770 31.823 -0.088 0.000 1.184 3 V N 5.080 124.861 119.914 -0.222 0.000 2.649 3 V HA 0.494 4.615 4.120 0.001 0.000 0.292 3 V C 0.291 176.048 176.094 -0.563 0.000 1.055 3 V CA -0.381 61.709 62.300 -0.349 0.000 1.023 3 V CB 1.605 33.206 31.823 -0.370 0.000 0.992 3 V HN 0.962 nan 8.190 nan 0.000 0.480 4 K N 2.343 122.426 120.400 -0.529 0.000 2.267 4 K HA 0.650 4.971 4.320 0.001 0.000 0.246 4 K C -1.244 175.027 176.600 -0.549 0.000 0.954 4 K CA -0.631 55.320 56.287 -0.560 0.000 0.824 4 K CB 1.667 34.027 32.500 -0.233 0.000 1.167 4 K HN 0.303 nan 8.250 nan 0.000 0.431 5 F N 0.572 120.541 119.950 0.031 0.000 2.805 5 F HA 0.195 4.723 4.527 0.001 0.000 0.317 5 F C 1.218 177.033 175.800 0.024 0.000 1.146 5 F CA -0.669 57.352 58.000 0.036 0.000 1.265 5 F CB 0.332 39.358 39.000 0.043 0.000 0.992 5 F HN 0.614 nan 8.300 nan 0.000 0.511 6 T N -0.329 114.296 114.554 0.118 0.000 2.653 6 T HA -0.221 4.130 4.350 0.001 0.000 0.268 6 T C 2.156 176.906 174.700 0.082 0.000 1.035 6 T CA 1.537 63.686 62.100 0.081 0.000 1.154 6 T CB 0.024 68.914 68.868 0.037 0.000 0.862 6 T HN 0.104 nan 8.240 nan 0.000 0.441 7 K N 1.293 121.742 120.400 0.081 0.000 2.057 7 K HA 0.107 4.428 4.320 0.001 0.000 0.206 7 K C 2.741 179.383 176.600 0.070 0.000 1.050 7 K CA 0.848 57.175 56.287 0.066 0.000 0.935 7 K CB -0.768 31.769 32.500 0.061 0.000 0.715 7 K HN 0.250 nan 8.250 nan 0.000 0.439 8 S N 1.575 117.331 115.700 0.093 0.000 2.368 8 S HA -0.139 4.331 4.470 0.001 0.000 0.225 8 S C 1.901 176.532 174.600 0.052 0.000 1.030 8 S CA 1.296 59.526 58.200 0.050 0.000 0.999 8 S CB -0.099 63.118 63.200 0.029 0.000 0.844 8 S HN 0.379 nan 8.310 nan 0.000 0.459 9 E N 1.205 121.455 120.200 0.084 0.000 2.038 9 E HA -0.128 4.222 4.350 0.001 0.000 0.195 9 E C 2.381 179.034 176.600 0.088 0.000 1.000 9 E CA 1.149 57.604 56.400 0.092 0.000 0.803 9 E CB -0.285 29.475 29.700 0.100 0.000 0.750 9 E HN 0.501 nan 8.360 nan 0.000 0.448 10 A N 1.017 123.876 122.820 0.065 0.000 1.902 10 A HA -0.181 4.139 4.320 0.001 0.000 0.217 10 A C 2.172 179.780 177.584 0.039 0.000 1.181 10 A CA 1.140 53.204 52.037 0.044 0.000 0.623 10 A CB -0.590 18.431 19.000 0.036 0.000 0.818 10 A HN 0.219 nan 8.150 nan 0.000 0.443 11 L N -0.821 120.430 121.223 0.047 0.000 2.017 11 L HA -0.172 4.168 4.340 0.001 0.000 0.208 11 L C 2.358 179.258 176.870 0.050 0.000 1.073 11 L CA 2.809 57.674 54.840 0.042 0.000 0.745 11 L CB -0.883 41.197 42.059 0.034 0.000 0.894 11 L HN 0.635 nan 8.230 nan 0.000 0.432 12 H N -0.196 118.849 119.070 -0.041 0.000 2.352 12 H HA -0.220 4.336 4.556 0.001 0.000 0.299 12 H C 2.343 177.646 175.328 -0.042 0.000 1.097 12 H CA 2.363 58.377 56.048 -0.058 0.000 1.311 12 H CB -0.035 29.672 29.762 -0.090 0.000 1.377 12 H HN 0.365 nan 8.280 nan 0.000 0.504 13 K N 0.246 120.588 120.400 -0.096 0.000 2.032 13 K HA -0.223 4.098 4.320 0.001 0.000 0.209 13 K C 2.306 178.813 176.600 -0.156 0.000 1.048 13 K CA 1.946 58.145 56.287 -0.146 0.000 0.927 13 K CB -0.152 32.320 32.500 -0.047 0.000 0.712 13 K HN 0.489 nan 8.250 nan 0.000 0.441 14 E N -0.360 119.792 120.200 -0.081 0.000 2.072 14 E HA -0.158 4.192 4.350 0.001 0.000 0.191 14 E C 1.806 178.360 176.600 -0.076 0.000 0.985 14 E CA 0.861 57.229 56.400 -0.054 0.000 0.801 14 E CB -0.101 29.621 29.700 0.037 0.000 0.750 14 E HN 0.449 nan 8.360 nan 0.000 0.452 15 A N 1.114 123.896 122.820 -0.064 0.000 1.940 15 A HA -0.185 4.135 4.320 0.001 0.000 0.219 15 A C 2.157 179.660 177.584 -0.134 0.000 1.176 15 A CA 1.135 53.147 52.037 -0.042 0.000 0.631 15 A CB -0.723 18.266 19.000 -0.018 0.000 0.814 15 A HN 0.311 nan 8.150 nan 0.000 0.446 16 L N -0.404 120.659 121.223 -0.266 0.000 2.187 16 L HA -0.198 4.143 4.340 0.001 0.000 0.213 16 L C 2.412 179.147 176.870 -0.224 0.000 1.100 16 L CA 1.202 55.887 54.840 -0.259 0.000 0.765 16 L CB -0.480 41.385 42.059 -0.323 0.000 0.904 16 L HN 0.386 nan 8.230 nan 0.000 0.437 17 E N -0.943 119.058 120.200 -0.331 0.000 2.216 17 E HA -0.118 4.232 4.350 0.001 0.000 0.192 17 E C 1.798 178.117 176.600 -0.467 0.000 0.988 17 E CA 1.040 57.162 56.400 -0.463 0.000 0.834 17 E CB -0.025 29.259 29.700 -0.693 0.000 0.772 17 E HN 0.641 nan 8.360 nan 0.000 0.479 18 H N -1.168 117.877 119.070 -0.042 0.000 2.788 18 H HA 0.341 4.898 4.556 0.001 0.000 0.262 18 H C 0.679 175.993 175.328 -0.024 0.000 0.968 18 H CA 0.073 56.104 56.048 -0.028 0.000 1.218 18 H CB 1.433 31.181 29.762 -0.024 0.000 1.443 18 H HN 0.005 nan 8.280 nan 0.000 0.478 19 I N 1.625 122.229 120.570 0.056 0.000 2.465 19 I HA 0.141 4.312 4.170 0.001 0.000 0.291 19 I C -0.098 176.018 176.117 -0.003 0.000 1.014 19 I CA -0.958 60.360 61.300 0.031 0.000 1.093 19 I CB 3.207 41.227 38.000 0.035 0.000 1.267 19 I HN -0.279 nan 8.210 nan 0.000 0.431 20 V N 6.117 126.032 119.914 0.001 0.000 2.506 20 V HA 0.021 4.142 4.120 0.001 0.000 0.296 20 V C 1.449 177.543 176.094 -0.001 0.000 1.004 20 V CA 1.415 63.712 62.300 -0.005 0.000 1.150 20 V CB -0.041 31.782 31.823 -0.000 0.000 0.911 20 V HN 1.181 nan 8.190 nan 0.000 0.476 21 G N 4.265 113.061 108.800 -0.007 0.000 2.200 21 G HA2 -0.120 3.841 3.960 0.001 0.000 0.267 21 G HA3 -0.120 3.841 3.960 0.001 0.000 0.267 21 G C 1.178 176.108 174.900 0.050 0.000 0.993 21 G CA 0.706 45.818 45.100 0.020 0.000 0.701 21 G HN 2.359 nan 8.290 nan 0.000 0.524 22 G N -2.838 105.964 108.800 0.002 0.000 2.168 22 G HA2 0.098 4.059 3.960 0.001 0.000 0.263 22 G HA3 0.098 4.059 3.960 0.001 0.000 0.263 22 G C 0.754 175.694 174.900 0.067 0.000 0.977 22 G CA 1.561 46.671 45.100 0.017 0.000 0.659 22 G HN 2.401 nan 8.290 nan 0.000 0.533 23 V N -4.220 115.720 119.914 0.043 0.000 3.049 23 V HA 0.741 4.862 4.120 0.001 0.000 0.309 23 V C 0.434 176.534 176.094 0.010 0.000 1.148 23 V CA -0.598 61.718 62.300 0.027 0.000 0.990 23 V CB 1.731 33.567 31.823 0.022 0.000 1.039 23 V HN 0.014 nan 8.190 nan 0.000 0.430 24 N N 1.070 119.773 118.700 0.005 0.000 2.270 24 N HA 0.289 5.030 4.740 0.001 0.000 0.198 24 N C 0.081 175.569 175.510 -0.037 0.000 1.117 24 N CA 0.502 53.546 53.050 -0.009 0.000 0.845 24 N CB 0.585 39.073 38.487 0.002 0.000 0.980 24 N HN 0.809 nan 8.380 nan 0.000 0.486 25 S N -0.511 115.165 115.700 -0.040 0.000 2.566 25 S HA 0.325 4.796 4.470 0.001 0.000 0.273 25 S C -2.357 172.206 174.600 -0.063 0.000 1.157 25 S CA -1.410 56.742 58.200 -0.081 0.000 0.938 25 S CB 1.260 64.388 63.200 -0.120 0.000 1.087 25 S HN -0.211 nan 8.310 nan 0.000 0.474 26 P HA -0.028 nan 4.420 nan 0.000 0.219 26 P C 1.374 178.653 177.300 -0.035 0.000 1.146 26 P CA 0.937 64.016 63.100 -0.035 0.000 0.808 26 P CB 0.101 31.780 31.700 -0.035 0.000 0.779 27 S N -0.433 115.204 115.700 -0.105 0.000 2.402 27 S HA -0.175 4.296 4.470 0.001 0.000 0.233 27 S C 1.734 176.360 174.600 0.043 0.000 1.030 27 S CA 1.210 59.338 58.200 -0.120 0.000 1.003 27 S CB -0.582 62.347 63.200 -0.451 0.000 0.813 27 S HN 0.277 nan 8.310 nan 0.000 0.477 28 R N 0.764 121.295 120.500 0.050 0.000 2.275 28 R HA 0.181 4.521 4.340 0.001 0.000 0.199 28 R C 1.071 177.440 176.300 0.115 0.000 0.989 28 R CA 0.019 56.203 56.100 0.140 0.000 1.016 28 R CB -0.021 30.334 30.300 0.090 0.000 0.918 28 R HN 0.158 nan 8.270 nan 0.000 0.473 29 S N -0.186 115.566 115.700 0.087 0.000 2.593 29 S HA 0.044 4.514 4.470 0.001 0.000 0.269 29 S C 0.328 175.087 174.600 0.266 0.000 1.334 29 S CA -0.505 57.747 58.200 0.086 0.000 1.015 29 S CB 0.417 63.655 63.200 0.064 0.000 0.912 29 S HN 0.125 nan 8.310 nan 0.000 0.541 30 F N 2.368 122.265 119.950 -0.089 0.000 2.692 30 F HA 0.319 4.846 4.527 0.001 0.000 0.303 30 F C 1.854 177.621 175.800 -0.055 0.000 1.114 30 F CA -0.410 57.534 58.000 -0.093 0.000 1.361 30 F CB -0.668 38.277 39.000 -0.093 0.000 1.063 30 F HN 0.677 nan 8.300 nan 0.000 0.550 31 K N 0.873 121.354 120.400 0.135 0.000 2.063 31 K HA -0.181 4.139 4.320 0.001 0.000 0.208 31 K C 2.079 178.712 176.600 0.055 0.000 1.048 31 K CA 1.462 57.799 56.287 0.083 0.000 0.928 31 K CB -0.015 32.526 32.500 0.068 0.000 0.713 31 K HN 0.207 nan 8.250 nan 0.000 0.442 32 A N 0.708 123.550 122.820 0.037 0.000 2.119 32 A HA -0.040 4.280 4.320 0.001 0.000 0.217 32 A C 1.603 179.192 177.584 0.009 0.000 1.153 32 A CA 1.293 53.346 52.037 0.027 0.000 0.692 32 A CB -0.102 18.915 19.000 0.028 0.000 0.799 32 A HN 0.270 nan 8.150 nan 0.000 0.458 33 V N -4.862 115.023 119.914 -0.049 0.000 3.006 33 V HA 0.640 4.761 4.120 0.001 0.000 0.357 33 V C 0.902 176.982 176.094 -0.023 0.000 1.377 33 V CA 0.312 62.567 62.300 -0.075 0.000 1.198 33 V CB -0.719 30.909 31.823 -0.325 0.000 1.216 33 V HN 1.234 nan 8.190 nan 0.000 0.520 34 G N -1.319 107.492 108.800 0.020 0.000 2.179 34 G HA2 0.252 4.213 3.960 0.001 0.000 0.220 34 G HA3 0.252 4.213 3.960 0.001 0.000 0.220 34 G C 1.151 176.092 174.900 0.067 0.000 0.990 34 G CA 0.110 45.234 45.100 0.040 0.000 0.646 34 G HN 2.312 nan 8.290 nan 0.000 0.517 35 G N -0.972 107.885 108.800 0.096 0.000 2.632 35 G HA2 0.485 4.445 3.960 0.001 0.000 0.224 35 G HA3 0.485 4.445 3.960 0.001 0.000 0.224 35 G C 1.124 176.121 174.900 0.162 0.000 1.341 35 G CA 1.271 46.443 45.100 0.120 0.000 0.880 35 G HN 2.715 nan 8.290 nan 0.000 0.566 36 G N -1.952 106.908 108.800 0.101 0.000 2.712 36 G HA2 0.479 4.439 3.960 0.001 0.000 0.683 36 G HA3 0.479 4.439 3.960 0.001 0.000 0.683 36 G C 0.380 175.209 174.900 -0.119 0.000 1.320 36 G CA 0.870 46.009 45.100 0.065 0.000 0.847 36 G HN 2.661 nan 8.290 nan 0.000 0.553 37 A N 1.870 124.558 122.820 -0.219 0.000 2.450 37 A HA 0.700 5.021 4.320 0.001 0.000 0.255 37 A C -1.013 176.042 177.584 -0.882 0.000 1.096 37 A CA -0.239 51.443 52.037 -0.592 0.000 0.778 37 A CB -0.014 18.833 19.000 -0.254 0.000 1.031 37 A HN 0.805 nan 8.150 nan 0.000 0.494 38 P HA 0.134 nan 4.420 nan 0.000 0.269 38 P C -0.432 176.329 177.300 -0.898 0.000 1.215 38 P CA -0.178 61.858 63.100 -1.774 0.000 0.780 38 P CB 0.454 31.487 31.700 -1.112 0.000 0.898 39 I N 0.957 121.110 120.570 -0.695 0.000 2.416 39 I HA 0.253 4.424 4.170 0.001 0.000 0.288 39 I C 1.142 177.090 176.117 -0.282 0.000 1.051 39 I CA -0.665 60.421 61.300 -0.358 0.000 1.375 39 I CB -0.204 37.620 38.000 -0.293 0.000 1.407 39 I HN 0.399 nan 8.210 nan 0.000 0.516 43 R N -0.297 120.333 120.500 0.217 0.000 2.594 43 R HA 0.578 4.918 4.340 0.001 0.000 0.265 43 R C -1.530 175.041 176.300 0.452 0.000 1.070 43 R CA -0.146 56.108 56.100 0.258 0.000 0.909 43 R CB 1.816 32.210 30.300 0.157 0.000 1.243 43 R HN 0.057 nan 8.270 nan 0.000 0.455 44 G N 2.160 111.108 108.800 0.245 0.000 2.542 44 G HA2 0.568 4.529 3.960 0.001 0.000 0.311 44 G HA3 0.568 4.529 3.960 0.001 0.000 0.311 44 G C -1.637 173.404 174.900 0.234 0.000 1.298 44 G CA -0.405 44.711 45.100 0.027 0.000 0.973 44 G HN 0.406 nan 8.290 nan 0.000 0.487 45 K N 1.092 121.701 120.400 0.348 0.000 2.581 45 K HA 0.605 4.926 4.320 0.001 0.000 0.249 45 K C 0.771 177.456 176.600 0.143 0.000 0.966 45 K CA 0.685 57.153 56.287 0.302 0.000 0.811 45 K CB 1.277 34.028 32.500 0.419 0.000 1.223 45 K HN 1.523 nan 8.250 nan 0.000 0.438 46 G N 3.099 111.919 108.800 0.033 0.000 2.660 46 G HA2 -0.402 3.559 3.960 0.001 0.000 0.321 46 G HA3 -0.402 3.559 3.960 0.001 0.000 0.321 46 G C 0.835 175.532 174.900 -0.338 0.000 1.246 46 G CA 0.706 45.716 45.100 -0.150 0.000 1.000 46 G HN 1.108 nan 8.290 nan 0.000 0.550 47 A N -0.847 121.536 122.820 -0.728 0.000 2.238 47 A HA 0.552 4.873 4.320 0.001 0.000 0.208 47 A C 0.415 177.476 177.584 -0.871 0.000 1.177 47 A CA 1.184 52.587 52.037 -1.057 0.000 0.804 47 A CB -0.107 17.927 19.000 -1.610 0.000 0.823 47 A HN 0.704 nan 8.150 nan 0.000 0.482 48 Y N -1.971 118.148 120.300 -0.301 0.000 2.409 48 Y HA 0.671 5.222 4.550 0.001 0.000 0.339 48 Y C -0.384 175.273 175.900 -0.405 0.000 1.033 48 Y CA -2.032 55.803 58.100 -0.443 0.000 1.094 48 Y CB 0.705 38.746 38.460 -0.698 0.000 1.210 48 Y HN 0.087 nan 8.280 nan 0.000 0.456 49 F N 1.532 121.358 119.950 -0.207 0.000 2.507 49 F HA 0.506 5.034 4.527 0.001 0.000 0.327 49 F C -0.778 174.884 175.800 -0.231 0.000 1.068 49 F CA -1.847 56.082 58.000 -0.117 0.000 0.965 49 F CB 1.403 40.381 39.000 -0.037 0.000 1.192 49 F HN 0.386 nan 8.300 nan 0.000 0.476 50 W N 2.848 124.374 121.300 0.377 0.000 2.739 50 W HA 0.238 4.899 4.660 0.001 0.000 0.331 50 W C -0.768 175.849 176.519 0.163 0.000 1.049 50 W CA -0.906 56.587 57.345 0.247 0.000 1.234 50 W CB 2.074 31.612 29.460 0.130 0.000 1.404 50 W HN 0.487 nan 8.180 nan 0.000 0.477 51 D N -0.674 119.961 120.400 0.392 0.000 2.451 51 D HA 0.180 4.820 4.640 0.001 0.000 0.259 51 D C 1.108 177.516 176.300 0.181 0.000 1.201 51 D CA -0.530 53.599 54.000 0.214 0.000 1.028 51 D CB 0.338 41.294 40.800 0.260 0.000 1.095 51 D HN 0.122 nan 8.370 nan 0.000 0.539 52 V N -2.950 117.029 119.914 0.109 0.000 2.913 52 V HA -0.070 4.050 4.120 0.001 0.000 0.260 52 V C 0.773 176.922 176.094 0.092 0.000 1.098 52 V CA 1.381 63.731 62.300 0.083 0.000 1.121 52 V CB -0.655 31.197 31.823 0.050 0.000 0.714 52 V HN 0.429 nan 8.190 nan 0.000 0.487 53 D N 1.002 121.477 120.400 0.125 0.000 2.328 53 D HA 0.223 4.864 4.640 0.001 0.000 0.226 53 D C 1.815 178.171 176.300 0.094 0.000 1.066 53 D CA 0.985 55.044 54.000 0.099 0.000 0.861 53 D CB 0.615 41.478 40.800 0.105 0.000 0.912 53 D HN 0.740 nan 8.370 nan 0.000 0.521 54 G N 1.613 110.496 108.800 0.138 0.000 2.162 54 G HA2 -0.293 3.668 3.960 0.001 0.000 0.260 54 G HA3 -0.293 3.668 3.960 0.001 0.000 0.260 54 G C 0.098 175.110 174.900 0.188 0.000 0.976 54 G CA -0.177 45.018 45.100 0.158 0.000 0.655 54 G HN 0.345 nan 8.290 nan 0.000 0.533 55 N N 0.400 119.188 118.700 0.146 0.000 2.518 55 N HA 0.424 5.165 4.740 0.001 0.000 0.266 55 N C 0.103 175.566 175.510 -0.079 0.000 1.196 55 N CA 0.079 53.119 53.050 -0.016 0.000 0.947 55 N CB 0.800 39.232 38.487 -0.092 0.000 1.098 55 N HN 0.307 nan 8.380 nan 0.000 0.450 56 K N 2.160 122.360 120.400 -0.334 0.000 2.156 56 K HA 0.305 4.625 4.320 0.001 0.000 0.271 56 K C -1.443 174.774 176.600 -0.638 0.000 0.995 56 K CA -0.446 55.503 56.287 -0.563 0.000 0.890 56 K CB 0.604 32.767 32.500 -0.562 0.000 1.073 56 K HN 0.473 nan 8.250 nan 0.000 0.454 57 Y N 2.627 122.763 120.300 -0.273 0.000 2.499 57 Y HA 0.393 4.944 4.550 0.001 0.000 0.347 57 Y C 0.052 175.932 175.900 -0.034 0.000 0.987 57 Y CA -1.070 56.981 58.100 -0.082 0.000 1.044 57 Y CB 1.520 40.008 38.460 0.047 0.000 1.245 57 Y HN 0.336 nan 8.280 nan 0.000 0.461 58 I N 2.400 123.086 120.570 0.193 0.000 2.371 58 I HA 0.104 4.275 4.170 0.001 0.000 0.290 58 I C -0.508 175.622 176.117 0.022 0.000 1.028 58 I CA 0.040 61.409 61.300 0.114 0.000 1.345 58 I CB 0.656 38.764 38.000 0.180 0.000 1.407 58 I HN 0.587 nan 8.210 nan 0.000 0.501 59 D N 5.080 125.380 120.400 -0.167 0.000 2.193 59 D HA 0.243 4.883 4.640 0.001 0.000 0.244 59 D C -0.369 175.770 176.300 -0.269 0.000 1.064 59 D CA -0.003 53.931 54.000 -0.110 0.000 0.845 59 D CB 0.845 41.527 40.800 -0.197 0.000 1.148 59 D HN 0.327 nan 8.370 nan 0.000 0.464 60 Y N 2.413 122.771 120.300 0.096 0.000 2.500 60 Y HA 0.175 4.726 4.550 0.001 0.000 0.246 60 Y C 1.349 177.298 175.900 0.081 0.000 1.146 60 Y CA -0.339 57.802 58.100 0.068 0.000 1.230 60 Y CB 0.365 38.805 38.460 -0.033 0.000 1.214 60 Y HN 0.382 nan 8.280 nan 0.000 0.526 61 L N 1.105 122.422 121.223 0.157 0.000 2.072 61 L HA 0.174 4.514 4.340 0.001 0.000 0.205 61 L C 1.745 178.689 176.870 0.124 0.000 1.079 61 L CA 1.734 56.619 54.840 0.075 0.000 0.752 61 L CB -0.631 41.441 42.059 0.021 0.000 0.906 61 L HN 0.139 nan 8.230 nan 0.000 0.436 62 A N -0.559 122.305 122.820 0.075 0.000 2.783 62 A HA -0.032 4.288 4.320 0.001 0.000 0.292 62 A C 1.322 178.893 177.584 -0.020 0.000 1.495 62 A CA 1.096 53.113 52.037 -0.034 0.000 0.787 62 A CB -2.358 16.613 19.000 -0.048 0.000 1.017 62 A HN 2.078 nan 8.150 nan 0.000 0.516 63 A N -2.600 120.259 122.820 0.065 0.000 2.771 63 A HA -0.063 4.257 4.320 0.001 0.000 0.294 63 A C 0.887 178.616 177.584 0.241 0.000 1.500 63 A CA 1.826 53.957 52.037 0.157 0.000 0.829 63 A CB -2.407 16.709 19.000 0.195 0.000 0.998 63 A HN 2.189 nan 8.150 nan 0.000 0.526 64 Y N -4.591 115.798 120.300 0.148 0.000 4.366 64 Y HA -0.094 4.456 4.550 0.001 0.000 0.236 64 Y C 1.890 177.807 175.900 0.029 0.000 1.142 64 Y CA 1.776 59.981 58.100 0.175 0.000 2.024 64 Y CB -1.573 36.963 38.460 0.127 0.000 1.621 64 Y HN 2.140 nan 8.280 nan 0.000 0.694 65 G N -3.270 105.396 108.800 -0.223 0.000 2.797 65 G HA2 -0.169 3.792 3.960 0.001 0.000 0.195 65 G HA3 -0.169 3.792 3.960 0.001 0.000 0.195 65 G C -1.053 173.589 174.900 -0.430 0.000 1.026 65 G CA 0.043 44.754 45.100 -0.648 0.000 0.759 65 G HN 0.276 nan 8.290 nan 0.000 0.475 66 P HA 0.238 nan 4.420 nan 0.000 0.220 66 P C 0.622 177.837 177.300 -0.142 0.000 1.152 66 P CA 0.474 63.508 63.100 -0.110 0.000 0.812 66 P CB 0.277 31.966 31.700 -0.018 0.000 0.792 67 I N 0.631 121.091 120.570 -0.183 0.000 2.352 67 I HA 0.130 4.301 4.170 0.001 0.000 0.290 67 I C 1.333 177.332 176.117 -0.196 0.000 1.036 67 I CA 0.210 61.397 61.300 -0.188 0.000 1.336 67 I CB 0.726 38.569 38.000 -0.261 0.000 1.407 67 I HN -0.002 nan 8.210 nan 0.000 0.497 68 I N 4.172 124.654 120.570 -0.146 0.000 4.864 68 I HA -0.066 4.105 4.170 0.001 0.000 0.337 68 I C 1.433 177.491 176.117 -0.097 0.000 1.283 68 I CA 0.423 61.654 61.300 -0.116 0.000 1.350 68 I CB 0.661 38.605 38.000 -0.093 0.000 1.412 68 I HN 0.615 nan 8.210 nan 0.000 0.487 69 T N -1.165 113.331 114.554 -0.097 0.000 3.122 69 T HA 0.515 4.865 4.350 0.001 0.000 0.250 69 T C 0.943 175.647 174.700 0.007 0.000 1.067 69 T CA 0.269 62.329 62.100 -0.067 0.000 0.966 69 T CB -0.014 68.761 68.868 -0.155 0.000 1.002 69 T HN 0.563 nan 8.240 nan 0.000 0.542 70 G N 1.359 110.101 108.800 -0.097 0.000 2.795 70 G HA2 -0.138 3.822 3.960 0.001 0.000 0.664 70 G HA3 -0.138 3.822 3.960 0.001 0.000 0.664 70 G C -0.851 173.937 174.900 -0.186 0.000 1.381 70 G CA -0.985 44.009 45.100 -0.177 0.000 0.853 70 G HN 0.581 nan 8.290 nan 0.000 0.545 71 H N 0.283 119.297 119.070 -0.094 0.000 2.848 71 H HA 0.440 4.996 4.556 0.001 0.000 0.341 71 H C 1.394 176.728 175.328 0.010 0.000 1.060 71 H CA 1.277 57.294 56.048 -0.052 0.000 1.444 71 H CB 0.817 30.524 29.762 -0.091 0.000 1.446 71 H HN 2.065 nan 8.280 nan 0.000 0.583 72 A N 2.735 125.654 122.820 0.164 0.000 2.560 72 A HA -0.236 4.084 4.320 0.001 0.000 0.299 72 A C 0.558 178.198 177.584 0.093 0.000 1.484 72 A CA 0.808 52.913 52.037 0.114 0.000 0.749 72 A CB -2.387 16.674 19.000 0.100 0.000 1.072 72 A HN 0.831 nan 8.150 nan 0.000 0.426 73 H N 0.439 119.523 119.070 0.023 0.000 3.004 73 H HA 0.148 4.704 4.556 0.001 0.000 0.316 73 H C -1.344 174.005 175.328 0.035 0.000 1.014 73 H CA -0.462 55.598 56.048 0.021 0.000 1.454 73 H CB 0.820 30.590 29.762 0.013 0.000 1.472 73 H HN 0.219 nan 8.280 nan 0.000 0.571 74 P HA -0.129 nan 4.420 nan 0.000 0.220 74 P C 1.156 178.546 177.300 0.151 0.000 1.148 74 P CA 1.239 64.347 63.100 0.012 0.000 0.803 74 P CB 0.105 31.765 31.700 -0.067 0.000 0.782 75 H N -0.607 118.622 119.070 0.264 0.000 2.389 75 H HA 0.002 4.558 4.556 0.000 0.000 0.299 75 H C 1.743 177.123 175.328 0.086 0.000 1.081 75 H CA 1.342 57.496 56.048 0.177 0.000 1.345 75 H CB -0.702 29.177 29.762 0.195 0.000 1.393 75 H HN 0.039 nan 8.280 nan 0.000 0.520 76 I N -0.976 119.666 120.570 0.119 0.000 2.333 76 I HA -0.176 3.995 4.170 0.001 0.000 0.246 76 I C 2.163 178.258 176.117 -0.037 0.000 1.106 76 I CA 1.132 62.420 61.300 -0.020 0.000 1.411 76 I CB -0.273 37.736 38.000 0.016 0.000 1.082 76 I HN 0.229 nan 8.210 nan 0.000 0.420 77 T N 0.886 115.449 114.554 0.014 0.000 2.684 77 T HA -0.257 4.094 4.350 0.001 0.000 0.267 77 T C 1.924 176.601 174.700 -0.037 0.000 1.036 77 T CA 1.653 63.750 62.100 -0.005 0.000 1.148 77 T CB -0.231 68.645 68.868 0.014 0.000 0.863 77 T HN 0.262 nan 8.240 nan 0.000 0.436 78 K N 1.008 121.381 120.400 -0.046 0.000 2.059 78 K HA -0.172 4.149 4.320 0.001 0.000 0.212 78 K C 2.440 178.977 176.600 -0.104 0.000 1.050 78 K CA 1.578 57.823 56.287 -0.071 0.000 0.927 78 K CB -0.380 32.071 32.500 -0.081 0.000 0.714 78 K HN 0.298 nan 8.250 nan 0.000 0.447 79 A N 0.934 123.659 122.820 -0.159 0.000 1.930 79 A HA -0.106 4.215 4.320 0.001 0.000 0.217 79 A C 2.092 179.603 177.584 -0.122 0.000 1.175 79 A CA 1.448 53.385 52.037 -0.167 0.000 0.627 79 A CB -0.496 18.368 19.000 -0.226 0.000 0.815 79 A HN 0.375 nan 8.150 nan 0.000 0.443 80 I N -0.665 119.844 120.570 -0.101 0.000 2.252 80 I HA -0.200 3.971 4.170 0.001 0.000 0.245 80 I C 2.559 178.638 176.117 -0.064 0.000 1.102 80 I CA 1.664 62.915 61.300 -0.082 0.000 1.385 80 I CB -0.641 37.324 38.000 -0.059 0.000 1.064 80 I HN 0.244 nan 8.210 nan 0.000 0.414 81 T N 0.122 114.645 114.554 -0.053 0.000 2.708 81 T HA -0.166 4.184 4.350 0.001 0.000 0.266 81 T C 1.911 176.588 174.700 -0.038 0.000 1.037 81 T CA 2.080 64.157 62.100 -0.038 0.000 1.146 81 T CB -0.365 68.484 68.868 -0.032 0.000 0.865 81 T HN 0.350 nan 8.240 nan 0.000 0.435 82 T N 1.991 116.517 114.554 -0.047 0.000 2.720 82 T HA -0.072 4.279 4.350 0.001 0.000 0.268 82 T C 2.342 177.019 174.700 -0.038 0.000 1.037 82 T CA 1.213 63.289 62.100 -0.040 0.000 1.144 82 T CB -0.515 68.323 68.868 -0.050 0.000 0.864 82 T HN 0.436 nan 8.240 nan 0.000 0.444 83 A N 1.329 124.113 122.820 -0.059 0.000 1.898 83 A HA 0.219 4.539 4.320 0.001 0.000 0.216 83 A C 2.651 180.205 177.584 -0.050 0.000 1.181 83 A CA 1.713 53.709 52.037 -0.069 0.000 0.620 83 A CB -1.059 17.874 19.000 -0.110 0.000 0.819 83 A HN 0.504 nan 8.150 nan 0.000 0.442 84 A N -0.195 122.599 122.820 -0.044 0.000 1.902 84 A HA -0.163 4.158 4.320 0.001 0.000 0.217 84 A C 1.874 179.454 177.584 -0.006 0.000 1.181 84 A CA 1.653 53.674 52.037 -0.028 0.000 0.623 84 A CB -0.528 18.456 19.000 -0.026 0.000 0.818 84 A HN 0.617 nan 8.150 nan 0.000 0.443 85 E N -0.410 119.786 120.200 -0.006 0.000 2.204 85 E HA -0.158 4.193 4.350 0.001 0.000 0.195 85 E C 0.847 177.460 176.600 0.022 0.000 0.990 85 E CA 1.277 57.679 56.400 0.004 0.000 0.821 85 E CB -0.147 29.552 29.700 -0.002 0.000 0.750 85 E HN 0.758 nan 8.360 nan 0.000 0.477 86 N N -0.725 117.996 118.700 0.036 0.000 2.203 86 N HA 0.178 4.919 4.740 0.001 0.000 0.207 86 N C -0.678 174.933 175.510 0.168 0.000 1.130 86 N CA 0.283 53.383 53.050 0.082 0.000 0.861 86 N CB 1.803 40.342 38.487 0.087 0.000 1.005 86 N HN 0.095 nan 8.380 nan 0.000 0.507 87 G N 0.246 109.113 108.800 0.111 0.000 3.209 87 G HA2 -0.176 3.785 3.960 0.001 0.000 0.686 87 G HA3 -0.176 3.785 3.960 0.001 0.000 0.686 87 G C 0.362 175.252 174.900 -0.017 0.000 1.065 87 G CA -0.296 44.887 45.100 0.139 0.000 0.812 87 G HN 0.286 nan 8.290 nan 0.000 0.573 88 V N -0.097 119.773 119.914 -0.074 0.000 3.608 88 V HA 0.675 4.796 4.120 0.001 0.000 0.269 88 V C 0.742 176.680 176.094 -0.261 0.000 1.245 88 V CA 1.363 63.562 62.300 -0.168 0.000 1.138 88 V CB 0.357 32.123 31.823 -0.094 0.000 0.841 88 V HN 1.741 nan 8.190 nan 0.000 0.451 89 L N -0.450 120.629 121.223 -0.240 0.000 2.639 89 L HA 0.587 4.928 4.340 0.001 0.000 0.264 89 L C -0.330 176.561 176.870 0.034 0.000 0.948 89 L CA -0.371 54.367 54.840 -0.170 0.000 0.912 89 L CB 1.815 43.842 42.059 -0.053 0.000 1.294 89 L HN 0.021 nan 8.230 nan 0.000 0.412 90 Y N 2.787 123.081 120.300 -0.010 0.000 2.609 90 Y HA 0.475 5.025 4.550 0.000 0.000 0.281 90 Y C 1.853 177.753 175.900 0.001 0.000 1.132 90 Y CA -0.082 58.015 58.100 -0.006 0.000 1.264 90 Y CB -0.240 38.214 38.460 -0.009 0.000 1.325 90 Y HN 0.706 nan 8.280 nan 0.000 0.514 91 G N 1.149 110.043 108.800 0.157 0.000 2.147 91 G HA2 -0.221 3.740 3.960 0.001 0.000 0.244 91 G HA3 -0.221 3.740 3.960 0.001 0.000 0.244 91 G C 0.200 175.160 174.900 0.099 0.000 1.005 91 G CA 0.667 45.827 45.100 0.100 0.000 0.713 91 G HN 0.607 nan 8.290 nan 0.000 0.515 92 T N -2.890 111.745 114.554 0.134 0.000 2.883 92 T HA 0.746 5.097 4.350 0.001 0.000 0.296 92 T C -2.850 171.917 174.700 0.112 0.000 1.117 92 T CA -1.414 60.747 62.100 0.102 0.000 1.006 92 T CB 2.650 71.568 68.868 0.082 0.000 1.191 92 T HN 0.028 nan 8.240 nan 0.000 0.508 93 P HA 0.353 nan 4.420 nan 0.000 0.268 93 P C -0.240 177.119 177.300 0.098 0.000 1.208 93 P CA -0.014 63.130 63.100 0.074 0.000 0.777 93 P CB 0.289 32.021 31.700 0.054 0.000 0.875 94 T N -3.250 111.354 114.554 0.085 0.000 2.864 94 T HA 0.629 4.980 4.350 0.001 0.000 0.299 94 T C 0.800 175.536 174.700 0.060 0.000 1.166 94 T CA -0.298 61.860 62.100 0.096 0.000 1.007 94 T CB 1.557 70.486 68.868 0.100 0.000 1.219 94 T HN 0.191 nan 8.240 nan 0.000 0.506 95 A N 0.431 123.284 122.820 0.055 0.000 1.930 95 A HA 0.147 4.467 4.320 0.001 0.000 0.217 95 A C 2.177 179.783 177.584 0.037 0.000 1.175 95 A CA 1.101 53.164 52.037 0.043 0.000 0.627 95 A CB -1.119 17.904 19.000 0.037 0.000 0.815 95 A HN 0.813 nan 8.150 nan 0.000 0.443 96 L N -0.732 120.499 121.223 0.015 0.000 2.083 96 L HA -0.228 4.113 4.340 0.001 0.000 0.209 96 L C 2.549 179.419 176.870 0.000 0.000 1.083 96 L CA 1.632 56.462 54.840 -0.016 0.000 0.752 96 L CB -0.600 41.411 42.059 -0.080 0.000 0.899 96 L HN 0.471 nan 8.230 nan 0.000 0.433 97 E N -0.361 119.833 120.200 -0.011 0.000 2.058 97 E HA -0.217 4.133 4.350 0.001 0.000 0.194 97 E C 2.254 178.940 176.600 0.144 0.000 0.997 97 E CA 1.570 57.979 56.400 0.014 0.000 0.801 97 E CB -0.102 29.612 29.700 0.025 0.000 0.746 97 E HN 0.251 nan 8.360 nan 0.000 0.450 98 V N 1.322 121.301 119.914 0.108 0.000 2.358 98 V HA -0.263 3.858 4.120 0.001 0.000 0.246 98 V C 2.335 178.502 176.094 0.123 0.000 1.047 98 V CA 1.842 64.207 62.300 0.108 0.000 1.035 98 V CB -0.423 31.443 31.823 0.072 0.000 0.658 98 V HN 0.216 nan 8.190 nan 0.000 0.452 99 K N -0.480 119.991 120.400 0.117 0.000 2.002 99 K HA -0.228 4.093 4.320 0.001 0.000 0.209 99 K C 2.188 178.923 176.600 0.225 0.000 1.048 99 K CA 1.941 58.308 56.287 0.133 0.000 0.930 99 K CB -0.315 32.242 32.500 0.096 0.000 0.714 99 K HN 0.321 nan 8.250 nan 0.000 0.438 100 F N 1.440 121.417 119.950 0.044 0.000 2.146 100 F HA -0.030 4.498 4.527 0.001 0.000 0.298 100 F C 2.107 178.034 175.800 0.211 0.000 1.096 100 F CA 0.905 58.957 58.000 0.086 0.000 1.275 100 F CB -0.849 38.138 39.000 -0.020 0.000 1.008 100 F HN 0.146 nan 8.300 nan 0.000 0.480 101 A N 0.413 123.405 122.820 0.286 0.000 1.892 101 A HA -0.188 4.132 4.320 0.001 0.000 0.218 101 A C 1.718 179.308 177.584 0.010 0.000 1.188 101 A CA 1.180 53.282 52.037 0.108 0.000 0.631 101 A CB -0.757 18.325 19.000 0.136 0.000 0.822 101 A HN 0.367 nan 8.150 nan 0.000 0.447 105 K N 0.955 121.328 120.400 -0.046 0.000 2.097 105 K HA -0.181 4.139 4.320 0.001 0.000 0.206 105 K C 1.730 178.336 176.600 0.010 0.000 1.049 105 K CA 1.638 57.907 56.287 -0.031 0.000 0.933 105 K CB 0.034 32.514 32.500 -0.033 0.000 0.717 105 K HN 0.228 nan 8.250 nan 0.000 0.442 106 E N 1.124 121.354 120.200 0.050 0.000 2.110 106 E HA -0.109 4.241 4.350 0.001 0.000 0.193 106 E C 0.534 177.200 176.600 0.111 0.000 0.988 106 E CA 0.592 57.044 56.400 0.087 0.000 0.804 106 E CB 0.124 29.901 29.700 0.128 0.000 0.745 106 E HN 0.248 nan 8.360 nan 0.000 0.458 110 A N 0.304 123.096 122.820 -0.046 0.000 2.167 110 A HA 0.216 4.537 4.320 0.001 0.000 0.214 110 A C 0.814 178.358 177.584 -0.067 0.000 1.151 110 A CA 0.363 52.367 52.037 -0.056 0.000 0.735 110 A CB -0.438 18.525 19.000 -0.062 0.000 0.802 110 A HN 0.250 nan 8.150 nan 0.000 0.467 111 L N 1.168 122.349 121.223 -0.070 0.000 2.407 111 L HA 0.109 4.449 4.340 0.001 0.000 0.282 111 L C 0.208 177.029 176.870 -0.083 0.000 1.110 111 L CA -0.662 54.125 54.840 -0.088 0.000 0.863 111 L CB 0.434 42.429 42.059 -0.108 0.000 1.207 111 L HN 0.212 nan 8.230 nan 0.000 0.454 112 D N 2.153 122.504 120.400 -0.082 0.000 2.137 112 D HA 0.029 4.670 4.640 0.001 0.000 0.202 112 D C 0.578 176.831 176.300 -0.080 0.000 0.970 112 D CA 1.348 55.306 54.000 -0.070 0.000 0.837 112 D CB 0.471 41.233 40.800 -0.063 0.000 0.981 112 D HN 0.456 nan 8.370 nan 0.000 0.475 113 K N -0.242 120.095 120.400 -0.106 0.000 2.512 113 K HA 0.535 4.856 4.320 0.001 0.000 0.263 113 K C -0.911 175.562 176.600 -0.211 0.000 0.966 113 K CA -0.834 55.374 56.287 -0.132 0.000 0.851 113 K CB 3.587 36.023 32.500 -0.107 0.000 1.395 113 K HN -0.140 nan 8.250 nan 0.000 0.440 114 V N -1.715 118.029 119.914 -0.285 0.000 3.130 114 V HA 0.722 4.843 4.120 0.001 0.000 0.310 114 V C -1.240 174.509 176.094 -0.575 0.000 1.158 114 V CA -1.006 61.008 62.300 -0.477 0.000 1.029 114 V CB 2.323 33.817 31.823 -0.549 0.000 1.057 114 V HN 0.651 nan 8.190 nan 0.000 0.436 115 R N 1.252 121.231 120.500 -0.870 0.000 2.673 115 R HA 0.613 4.954 4.340 0.001 0.000 0.281 115 R C -1.849 174.043 176.300 -0.680 0.000 0.991 115 R CA -0.373 55.308 56.100 -0.698 0.000 0.896 115 R CB 2.220 32.105 30.300 -0.691 0.000 1.201 115 R HN 0.785 nan 8.270 nan 0.000 0.457 116 F N 1.304 121.161 119.950 -0.155 0.000 2.399 116 F HA 0.473 5.001 4.527 0.002 0.000 0.334 116 F C 0.958 176.772 175.800 0.023 0.000 1.097 116 F CA -0.407 57.565 58.000 -0.047 0.000 1.076 116 F CB 1.425 40.424 39.000 -0.001 0.000 1.162 116 F HN 0.207 nan 8.300 nan 0.000 0.495 117 V N -0.252 119.813 119.914 0.253 0.000 3.119 117 V HA 0.535 4.656 4.120 0.001 0.000 0.309 117 V C -0.301 175.889 176.094 0.161 0.000 1.304 117 V CA -0.895 61.517 62.300 0.187 0.000 1.057 117 V CB 1.786 33.717 31.823 0.181 0.000 1.150 117 V HN 0.659 nan 8.190 nan 0.000 0.474 118 N N 0.441 119.210 118.700 0.115 0.000 2.254 118 N HA 0.341 5.082 4.740 0.001 0.000 0.190 118 N C 0.019 175.586 175.510 0.096 0.000 1.107 118 N CA 0.663 53.771 53.050 0.096 0.000 0.869 118 N CB 0.479 39.010 38.487 0.074 0.000 0.983 118 N HN 0.957 nan 8.380 nan 0.000 0.487 119 S N -3.034 112.724 115.700 0.096 0.000 2.611 119 S HA 0.454 4.925 4.470 0.001 0.000 0.268 119 S C 0.841 175.488 174.600 0.079 0.000 1.156 119 S CA -0.614 57.641 58.200 0.092 0.000 0.817 119 S CB 0.855 64.108 63.200 0.087 0.000 1.122 119 S HN -0.021 nan 8.310 nan 0.000 0.466 120 G N 0.783 109.632 108.800 0.083 0.000 2.422 120 G HA2 -0.038 3.922 3.960 0.001 0.000 0.218 120 G HA3 -0.038 3.922 3.960 0.001 0.000 0.218 120 G C 1.073 175.977 174.900 0.008 0.000 1.146 120 G CA 1.534 46.675 45.100 0.068 0.000 0.769 120 G HN 0.783 nan 8.290 nan 0.000 0.547 121 T N 0.866 115.399 114.554 -0.036 0.000 2.684 121 T HA -0.101 4.250 4.350 0.001 0.000 0.267 121 T C 2.198 176.819 174.700 -0.132 0.000 1.036 121 T CA 1.597 63.598 62.100 -0.164 0.000 1.148 121 T CB -0.198 68.433 68.868 -0.396 0.000 0.863 121 T HN 0.463 nan 8.240 nan 0.000 0.436 122 E N 0.735 120.890 120.200 -0.075 0.000 2.110 122 E HA -0.055 4.296 4.350 0.001 0.000 0.193 122 E C 2.525 179.095 176.600 -0.050 0.000 0.988 122 E CA 0.872 57.242 56.400 -0.049 0.000 0.804 122 E CB -0.185 29.519 29.700 0.006 0.000 0.745 122 E HN 0.472 nan 8.360 nan 0.000 0.458 123 A N 1.262 124.082 122.820 -0.000 0.000 1.877 123 A HA -0.074 4.247 4.320 0.001 0.000 0.216 123 A C 1.659 179.189 177.584 -0.091 0.000 1.186 123 A CA 0.695 52.745 52.037 0.021 0.000 0.620 123 A CB -0.488 18.578 19.000 0.111 0.000 0.822 123 A HN 0.048 nan 8.150 nan 0.000 0.443 127 T N 1.943 116.236 114.554 -0.436 0.000 2.737 127 T HA -0.035 4.316 4.350 0.001 0.000 0.269 127 T C 1.849 176.444 174.700 -0.174 0.000 1.040 127 T CA 1.437 63.375 62.100 -0.271 0.000 1.142 127 T CB -0.692 68.085 68.868 -0.151 0.000 0.861 127 T HN 0.430 nan 8.240 nan 0.000 0.456 128 I N 0.932 121.405 120.570 -0.162 0.000 2.202 128 I HA -0.103 4.068 4.170 0.001 0.000 0.242 128 I C 3.154 179.215 176.117 -0.093 0.000 1.091 128 I CA 1.484 62.713 61.300 -0.119 0.000 1.368 128 I CB -0.378 37.550 38.000 -0.119 0.000 1.058 128 I HN 0.184 nan 8.210 nan 0.000 0.410 129 R N 0.633 121.070 120.500 -0.104 0.000 2.105 129 R HA -0.152 4.189 4.340 0.001 0.000 0.239 129 R C 2.231 178.504 176.300 -0.046 0.000 1.135 129 R CA 1.491 57.551 56.100 -0.067 0.000 0.967 129 R CB -0.107 30.153 30.300 -0.067 0.000 0.861 129 R HN 0.172 nan 8.270 nan 0.000 0.442 130 V N 0.698 120.566 119.914 -0.077 0.000 2.427 130 V HA -0.165 3.956 4.120 0.001 0.000 0.248 130 V C 2.405 178.510 176.094 0.019 0.000 1.051 130 V CA 1.798 64.079 62.300 -0.032 0.000 1.048 130 V CB -0.501 31.280 31.823 -0.070 0.000 0.666 130 V HN 0.523 nan 8.190 nan 0.000 0.456 131 A N -0.014 122.801 122.820 -0.008 0.000 1.930 131 A HA -0.189 4.132 4.320 0.001 0.000 0.217 131 A C 2.368 179.994 177.584 0.070 0.000 1.175 131 A CA 1.586 53.645 52.037 0.036 0.000 0.627 131 A CB -0.415 18.581 19.000 -0.006 0.000 0.815 131 A HN 0.506 nan 8.150 nan 0.000 0.443 132 R N -0.466 120.048 120.500 0.024 0.000 2.075 132 R HA -0.029 4.311 4.340 0.001 0.000 0.232 132 R C 2.498 178.818 176.300 0.033 0.000 1.126 132 R CA 1.189 57.299 56.100 0.018 0.000 0.963 132 R CB -0.459 29.835 30.300 -0.009 0.000 0.858 132 R HN 0.490 nan 8.270 nan 0.000 0.435 133 A N 0.329 123.176 122.820 0.045 0.000 1.902 133 A HA -0.226 4.095 4.320 0.001 0.000 0.217 133 A C 1.995 179.624 177.584 0.074 0.000 1.181 133 A CA 1.271 53.339 52.037 0.051 0.000 0.623 133 A CB -0.682 18.353 19.000 0.058 0.000 0.818 133 A HN 0.453 nan 8.150 nan 0.000 0.443 134 Y N 1.485 121.779 120.300 -0.011 0.000 2.220 134 Y HA -0.171 4.380 4.550 0.001 0.000 0.291 134 Y C 2.864 178.759 175.900 -0.007 0.000 1.129 134 Y CA 2.402 60.496 58.100 -0.008 0.000 1.161 134 Y CB -0.349 38.105 38.460 -0.011 0.000 0.997 134 Y HN 0.435 nan 8.280 nan 0.000 0.522 135 T N -3.931 110.649 114.554 0.044 0.000 3.035 135 T HA 0.228 4.579 4.350 0.001 0.000 0.259 135 T C 1.764 176.431 174.700 -0.056 0.000 1.078 135 T CA 0.722 62.805 62.100 -0.028 0.000 1.132 135 T CB -0.460 68.448 68.868 0.067 0.000 0.900 135 T HN 0.635 nan 8.240 nan 0.000 0.480 136 G N 1.647 110.429 108.800 -0.030 0.000 2.143 136 G HA2 -0.230 3.731 3.960 0.001 0.000 0.249 136 G HA3 -0.230 3.731 3.960 0.001 0.000 0.249 136 G C 0.129 175.025 174.900 -0.007 0.000 0.981 136 G CA 0.037 45.123 45.100 -0.024 0.000 0.665 136 G HN 0.717 nan 8.290 nan 0.000 0.528 137 R N -1.077 119.424 120.500 0.001 0.000 2.782 137 R HA 0.752 5.092 4.340 0.001 0.000 0.258 137 R C 0.937 177.231 176.300 -0.011 0.000 1.055 137 R CA -0.082 56.018 56.100 -0.000 0.000 1.065 137 R CB 1.066 31.369 30.300 0.006 0.000 1.172 137 R HN 0.076 nan 8.270 nan 0.000 0.510 138 T N 0.173 114.713 114.554 -0.023 0.000 3.056 138 T HA 0.111 4.462 4.350 0.001 0.000 0.243 138 T C 0.151 174.814 174.700 -0.062 0.000 0.995 138 T CA 0.404 62.482 62.100 -0.037 0.000 1.091 138 T CB 0.352 69.200 68.868 -0.035 0.000 0.990 138 T HN 0.256 nan 8.240 nan 0.000 0.464 139 K N 1.328 121.681 120.400 -0.077 0.000 2.202 139 K HA 0.420 4.741 4.320 0.001 0.000 0.264 139 K C -0.526 176.006 176.600 -0.114 0.000 1.010 139 K CA -0.107 56.106 56.287 -0.122 0.000 0.940 139 K CB 0.816 33.214 32.500 -0.170 0.000 0.983 139 K HN 0.116 nan 8.250 nan 0.000 0.475 143 F N 1.321 121.412 119.950 0.236 0.000 2.421 143 F HA 0.546 5.074 4.527 0.001 0.000 0.337 143 F C 0.654 176.572 175.800 0.196 0.000 1.105 143 F CA -0.262 57.904 58.000 0.276 0.000 1.049 143 F CB 1.939 41.222 39.000 0.471 0.000 1.139 143 F HN 0.757 nan 8.300 nan 0.000 0.479 144 A N 1.992 125.020 122.820 0.347 0.000 2.567 144 A HA 0.396 4.717 4.320 0.001 0.000 0.240 144 A C 1.336 178.900 177.584 -0.034 0.000 1.053 144 A CA 0.810 52.943 52.037 0.160 0.000 0.755 144 A CB -0.865 18.264 19.000 0.215 0.000 0.978 144 A HN 1.637 nan 8.150 nan 0.000 0.507 145 G N 0.829 109.349 108.800 -0.466 0.000 2.267 145 G HA2 -0.295 3.665 3.960 0.001 0.000 0.257 145 G HA3 -0.295 3.665 3.960 0.001 0.000 0.257 145 G C 0.541 175.273 174.900 -0.280 0.000 0.998 145 G CA 0.310 44.661 45.100 -1.249 0.000 0.620 145 G HN 1.226 nan 8.290 nan 0.000 0.529 146 C N 0.559 119.876 119.300 0.028 0.000 2.662 146 C HA 0.511 4.971 4.460 0.001 0.000 0.420 146 C C 0.506 175.367 174.990 -0.215 0.000 1.314 146 C CA -0.334 58.657 59.018 -0.045 0.000 1.963 146 C CB -0.382 27.378 27.740 0.034 0.000 2.686 146 C HN 0.393 nan 8.230 nan 0.000 0.609 147 Y N 2.904 122.939 120.300 -0.442 0.000 2.331 147 Y HA 0.355 4.906 4.550 0.001 0.000 0.338 147 Y C 0.870 176.448 175.900 -0.537 0.000 0.992 147 Y CA -0.136 57.747 58.100 -0.363 0.000 1.121 147 Y CB 0.294 38.638 38.460 -0.194 0.000 1.184 147 Y HN 0.754 nan 8.280 nan 0.000 0.469 148 H N 4.689 123.401 119.070 -0.596 0.000 2.510 148 H HA 0.400 4.957 4.556 0.001 0.000 0.266 148 H C 0.748 175.714 175.328 -0.603 0.000 1.146 148 H CA 0.301 56.083 56.048 -0.444 0.000 0.993 148 H CB 0.287 29.919 29.762 -0.218 0.000 1.727 148 H HN 0.956 nan 8.280 nan 0.000 0.590 149 G N 1.312 109.401 108.800 -1.185 0.000 2.526 149 G HA2 -0.216 3.745 3.960 0.001 0.000 0.250 149 G HA3 -0.216 3.745 3.960 0.001 0.000 0.250 149 G C -0.321 174.349 174.900 -0.383 0.000 1.289 149 G CA -0.341 44.372 45.100 -0.644 0.000 0.947 149 G HN 0.607 nan 8.290 nan 0.000 0.517 150 H N -1.191 117.827 119.070 -0.086 0.000 2.467 150 H HA 0.666 5.223 4.556 0.001 0.000 0.275 150 H C 1.011 176.331 175.328 -0.013 0.000 1.131 150 H CA 0.441 56.491 56.048 0.004 0.000 0.989 150 H CB -0.248 29.565 29.762 0.086 0.000 1.696 150 H HN 0.743 nan 8.280 nan 0.000 0.574 151 S N -0.802 114.802 115.700 -0.159 0.000 2.601 151 S HA 0.041 4.512 4.470 0.001 0.000 0.271 151 S C 0.600 175.175 174.600 -0.043 0.000 1.305 151 S CA -0.539 57.602 58.200 -0.098 0.000 1.022 151 S CB 1.356 64.481 63.200 -0.125 0.000 0.940 151 S HN 0.218 nan 8.310 nan 0.000 0.525 152 D N 0.665 121.052 120.400 -0.023 0.000 2.133 152 D HA -0.140 4.501 4.640 0.001 0.000 0.192 152 D C 1.678 177.960 176.300 -0.030 0.000 1.001 152 D CA 1.202 55.193 54.000 -0.015 0.000 0.844 152 D CB -0.393 40.399 40.800 -0.014 0.000 0.944 152 D HN 0.467 nan 8.370 nan 0.000 0.447 153 L N 0.550 121.745 121.223 -0.048 0.000 2.083 153 L HA -0.114 4.227 4.340 0.001 0.000 0.209 153 L C 2.130 178.965 176.870 -0.057 0.000 1.083 153 L CA 1.218 56.022 54.840 -0.059 0.000 0.752 153 L CB -0.322 41.693 42.059 -0.074 0.000 0.899 153 L HN 0.088 nan 8.230 nan 0.000 0.433 154 V N -3.586 116.293 119.914 -0.058 0.000 3.623 154 V HA 0.098 4.219 4.120 0.001 0.000 0.271 154 V C 1.185 177.265 176.094 -0.023 0.000 1.248 154 V CA 0.269 62.544 62.300 -0.042 0.000 1.156 154 V CB -0.786 31.006 31.823 -0.053 0.000 0.870 154 V HN 0.234 nan 8.190 nan 0.000 0.453 155 L N 1.513 122.729 121.223 -0.013 0.000 3.035 155 L HA 0.448 4.789 4.340 0.001 0.000 0.232 155 L C -0.482 176.391 176.870 0.005 0.000 1.341 155 L CA -0.059 54.789 54.840 0.014 0.000 1.177 155 L CB 0.544 42.623 42.059 0.032 0.000 1.555 155 L HN 0.184 nan 8.230 nan 0.000 0.473 156 V N -0.211 119.700 119.914 -0.005 0.000 2.735 156 V HA 0.738 4.859 4.120 0.001 0.000 0.310 156 V C 0.166 176.256 176.094 -0.007 0.000 1.061 156 V CA -0.621 61.671 62.300 -0.013 0.000 0.913 156 V CB 1.971 33.772 31.823 -0.036 0.000 1.005 156 V HN 0.347 nan 8.190 nan 0.000 0.428 157 A N 2.631 125.451 122.820 -0.000 0.000 2.309 157 A HA 0.971 5.291 4.320 0.001 0.000 0.317 157 A C 0.352 177.940 177.584 0.008 0.000 1.134 157 A CA -0.176 51.869 52.037 0.014 0.000 0.866 157 A CB 1.083 20.103 19.000 0.035 0.000 1.329 157 A HN 1.524 nan 8.150 nan 0.000 0.477 158 A N -0.890 121.946 122.820 0.027 0.000 2.547 158 A HA 0.478 4.799 4.320 0.001 0.000 0.233 158 A C 1.093 178.688 177.584 0.019 0.000 1.067 158 A CA 0.883 52.934 52.037 0.024 0.000 0.763 158 A CB -0.707 18.323 19.000 0.050 0.000 1.007 158 A HN 2.786 nan 8.150 nan 0.000 0.506 159 G N 0.217 109.025 108.800 0.013 0.000 3.043 159 G HA2 0.115 4.075 3.960 0.001 0.000 0.239 159 G HA3 0.115 4.075 3.960 0.001 0.000 0.239 159 G C 0.023 174.946 174.900 0.038 0.000 1.042 159 G CA 0.229 45.340 45.100 0.020 0.000 1.189 159 G HN 1.832 nan 8.290 nan 0.000 0.578 160 S N 0.911 116.634 115.700 0.037 0.000 2.701 160 S HA 0.675 5.146 4.470 0.001 0.000 0.317 160 S C 1.104 175.733 174.600 0.050 0.000 1.149 160 S CA 1.389 59.613 58.200 0.040 0.000 1.052 160 S CB -0.234 62.986 63.200 0.034 0.000 1.257 160 S HN 2.449 nan 8.310 nan 0.000 0.532 161 G N 5.051 113.882 108.800 0.052 0.000 2.555 161 G HA2 -0.060 3.901 3.960 0.001 0.000 0.686 161 G HA3 -0.060 3.901 3.960 0.001 0.000 0.686 161 G C -3.391 171.554 174.900 0.074 0.000 1.275 161 G CA -1.174 43.960 45.100 0.057 0.000 0.871 161 G HN 0.537 nan 8.290 nan 0.000 0.603 162 P HA 0.369 nan 4.420 nan 0.000 0.264 162 P C 0.405 177.784 177.300 0.131 0.000 1.193 162 P CA 1.069 64.222 63.100 0.088 0.000 0.763 162 P CB 0.590 32.331 31.700 0.068 0.000 0.810 163 S N 0.488 116.281 115.700 0.155 0.000 3.356 163 S HA -0.110 4.361 4.470 0.001 0.000 0.376 163 S C 0.483 175.319 174.600 0.392 0.000 0.924 163 S CA 1.089 59.443 58.200 0.256 0.000 1.316 163 S CB -2.049 61.312 63.200 0.270 0.000 0.922 163 S HN 0.803 nan 8.310 nan 0.000 0.553 164 T N -1.179 113.508 114.554 0.222 0.000 2.910 164 T HA 0.786 5.137 4.350 0.001 0.000 0.287 164 T C 0.294 174.963 174.700 -0.052 0.000 1.050 164 T CA -1.308 60.911 62.100 0.198 0.000 1.011 164 T CB 0.995 69.942 68.868 0.132 0.000 1.195 164 T HN 0.270 nan 8.240 nan 0.000 0.540 165 L N 1.117 122.269 121.223 -0.118 0.000 2.452 165 L HA 0.491 4.832 4.340 0.001 0.000 0.267 165 L C 1.503 178.292 176.870 -0.135 0.000 1.188 165 L CA -0.660 54.023 54.840 -0.262 0.000 0.821 165 L CB 0.088 42.006 42.059 -0.235 0.000 1.102 165 L HN 1.027 nan 8.230 nan 0.000 0.470 166 G N 0.481 109.193 108.800 -0.146 0.000 2.651 166 G HA2 0.404 4.365 3.960 0.001 0.000 0.260 166 G HA3 0.404 4.365 3.960 0.001 0.000 0.260 166 G C -0.199 174.671 174.900 -0.050 0.000 1.216 166 G CA -0.091 44.959 45.100 -0.083 0.000 0.913 166 G HN 0.667 nan 8.290 nan 0.000 0.535 167 T N -1.644 112.894 114.554 -0.027 0.000 2.907 167 T HA 0.650 5.001 4.350 0.001 0.000 0.292 167 T C -3.035 171.659 174.700 -0.009 0.000 1.043 167 T CA -1.878 60.214 62.100 -0.014 0.000 1.003 167 T CB 2.414 71.282 68.868 0.000 0.000 1.084 167 T HN 0.233 nan 8.240 nan 0.000 0.483 168 P HA 0.249 nan 4.420 nan 0.000 0.268 168 P C -0.212 177.093 177.300 0.009 0.000 1.204 168 P CA 0.132 63.231 63.100 -0.001 0.000 0.768 168 P CB 0.401 32.101 31.700 0.001 0.000 0.842 169 D N 0.483 120.891 120.400 0.013 0.000 2.395 169 D HA 0.108 4.748 4.640 0.001 0.000 0.213 169 D C -0.315 176.001 176.300 0.027 0.000 1.110 169 D CA 0.282 54.295 54.000 0.022 0.000 0.835 169 D CB 0.289 41.103 40.800 0.024 0.000 0.965 169 D HN 0.185 nan 8.370 nan 0.000 0.505 170 S N -0.676 115.039 115.700 0.024 0.000 2.546 170 S HA 0.734 5.204 4.470 0.001 0.000 0.274 170 S C -0.695 173.918 174.600 0.021 0.000 1.121 170 S CA -0.525 57.691 58.200 0.027 0.000 0.887 170 S CB 1.291 64.512 63.200 0.035 0.000 1.094 170 S HN 0.124 nan 8.310 nan 0.000 0.474 171 A N 1.678 124.510 122.820 0.020 0.000 2.466 171 A HA 0.559 4.880 4.320 0.001 0.000 0.238 171 A C 1.507 179.101 177.584 0.017 0.000 1.074 171 A CA 0.574 52.620 52.037 0.016 0.000 0.774 171 A CB -1.082 17.927 19.000 0.016 0.000 1.015 171 A HN 2.409 nan 8.150 nan 0.000 0.498 172 G N -0.453 108.355 108.800 0.013 0.000 2.199 172 G HA2 -0.160 3.800 3.960 0.001 0.000 0.254 172 G HA3 -0.160 3.800 3.960 0.001 0.000 0.254 172 G C 0.140 175.046 174.900 0.011 0.000 0.982 172 G CA 0.209 45.317 45.100 0.013 0.000 0.632 172 G HN 1.498 nan 8.290 nan 0.000 0.529 173 V N 3.208 123.127 119.914 0.009 0.000 2.333 173 V HA 0.485 4.606 4.120 0.001 0.000 0.274 173 V C -1.462 174.631 176.094 -0.002 0.000 1.028 173 V CA -1.418 60.884 62.300 0.004 0.000 0.851 173 V CB 1.459 33.285 31.823 0.004 0.000 1.000 173 V HN 0.186 nan 8.190 nan 0.000 0.456 174 P HA 0.193 nan 4.420 nan 0.000 0.274 174 P C 0.392 177.684 177.300 -0.013 0.000 1.237 174 P CA -0.400 62.696 63.100 -0.007 0.000 0.793 174 P CB 0.888 32.583 31.700 -0.008 0.000 0.977 175 Q N 1.465 121.258 119.800 -0.012 0.000 2.224 175 Q HA -0.141 4.200 4.340 0.001 0.000 0.203 175 Q C 1.775 177.760 176.000 -0.025 0.000 0.970 175 Q CA 2.020 57.813 55.803 -0.017 0.000 0.865 175 Q CB -0.900 27.832 28.738 -0.011 0.000 0.922 175 Q HN 0.516 nan 8.270 nan 0.000 0.445 176 S N -0.465 115.223 115.700 -0.021 0.000 2.400 176 S HA -0.150 4.321 4.470 0.001 0.000 0.232 176 S C 1.798 176.376 174.600 -0.036 0.000 1.025 176 S CA 1.135 59.320 58.200 -0.025 0.000 0.993 176 S CB -0.375 62.815 63.200 -0.018 0.000 0.808 176 S HN 0.382 nan 8.310 nan 0.000 0.478 177 I N 2.438 122.988 120.570 -0.035 0.000 2.277 177 I HA 0.036 4.207 4.170 0.001 0.000 0.243 177 I C 3.046 179.128 176.117 -0.059 0.000 1.094 177 I CA 1.173 62.447 61.300 -0.043 0.000 1.393 177 I CB -1.748 36.232 38.000 -0.034 0.000 1.078 177 I HN 0.425 nan 8.210 nan 0.000 0.417 178 A N 0.163 122.951 122.820 -0.053 0.000 2.019 178 A HA -0.265 4.056 4.320 0.001 0.000 0.219 178 A C 2.250 179.776 177.584 -0.097 0.000 1.164 178 A CA 1.641 53.640 52.037 -0.065 0.000 0.644 178 A CB -0.773 18.200 19.000 -0.045 0.000 0.805 178 A HN 0.568 nan 8.150 nan 0.000 0.449 179 Q N -0.391 119.353 119.800 -0.092 0.000 2.364 179 Q HA -0.150 4.190 4.340 0.001 0.000 0.209 179 Q C 0.876 176.768 176.000 -0.180 0.000 0.977 179 Q CA 1.320 57.049 55.803 -0.123 0.000 0.885 179 Q CB -0.002 28.688 28.738 -0.079 0.000 0.941 179 Q HN 0.602 nan 8.270 nan 0.000 0.464 180 E N -0.227 119.881 120.200 -0.153 0.000 2.479 180 E HA 0.087 4.438 4.350 0.001 0.000 0.193 180 E C -0.547 175.933 176.600 -0.201 0.000 1.049 180 E CA 0.088 56.388 56.400 -0.167 0.000 0.870 180 E CB 1.032 30.664 29.700 -0.113 0.000 0.944 180 E HN 0.092 nan 8.360 nan 0.000 0.492 181 V N 1.775 121.561 119.914 -0.214 0.000 2.540 181 V HA 0.409 4.529 4.120 0.001 0.000 0.302 181 V C -0.138 175.804 176.094 -0.252 0.000 1.035 181 V CA -0.721 61.458 62.300 -0.202 0.000 0.873 181 V CB 1.952 33.693 31.823 -0.136 0.000 0.992 181 V HN -0.038 nan 8.190 nan 0.000 0.428 182 I N 3.313 123.724 120.570 -0.265 0.000 2.362 182 I HA 0.494 4.665 4.170 0.001 0.000 0.289 182 I C 0.148 176.174 176.117 -0.151 0.000 0.994 182 I CA 0.017 61.164 61.300 -0.255 0.000 1.158 182 I CB 2.038 39.836 38.000 -0.336 0.000 1.315 182 I HN 0.555 nan 8.210 nan 0.000 0.451 183 T N 6.156 120.658 114.554 -0.086 0.000 2.823 183 T HA 0.676 5.027 4.350 0.001 0.000 0.279 183 T C -0.314 174.398 174.700 0.020 0.000 0.998 183 T CA -0.578 61.501 62.100 -0.035 0.000 0.994 183 T CB 1.619 70.490 68.868 0.004 0.000 0.960 183 T HN 0.420 nan 8.240 nan 0.000 0.448 184 V N 0.954 120.899 119.914 0.052 0.000 3.078 184 V HA 0.771 4.892 4.120 0.001 0.000 0.311 184 V C -3.109 173.194 176.094 0.349 0.000 1.138 184 V CA -3.411 58.984 62.300 0.159 0.000 1.007 184 V CB 1.684 33.594 31.823 0.146 0.000 1.045 184 V HN 0.494 nan 8.190 nan 0.000 0.432 185 P HA 0.209 nan 4.420 nan 0.000 0.268 185 P C -0.670 176.883 177.300 0.422 0.000 1.204 185 P CA 0.113 63.403 63.100 0.317 0.000 0.768 185 P CB 0.084 31.881 31.700 0.161 0.000 0.842 186 F N 3.885 123.934 119.950 0.165 0.000 2.563 186 F HA 0.067 4.594 4.527 0.001 0.000 0.363 186 F C 1.271 176.767 175.800 -0.506 0.000 1.123 186 F CA 0.867 58.690 58.000 -0.296 0.000 1.307 186 F CB -0.030 38.931 39.000 -0.065 0.000 1.115 186 F HN 0.408 nan 8.300 nan 0.000 0.592 187 N N 1.964 119.476 118.700 -1.981 0.000 2.829 187 N HA -0.272 4.469 4.740 0.001 0.000 0.250 187 N C -1.210 173.809 175.510 -0.819 0.000 1.090 187 N CA 0.747 52.696 53.050 -1.835 0.000 0.781 187 N CB -1.578 36.345 38.487 -0.939 0.000 1.124 187 N HN 0.600 nan 8.380 nan 0.000 0.559 188 N N 0.547 119.013 118.700 -0.389 0.000 2.524 188 N HA 0.345 5.086 4.740 0.001 0.000 0.261 188 N C 0.945 176.598 175.510 0.238 0.000 0.998 188 N CA -0.312 52.733 53.050 -0.007 0.000 0.915 188 N CB 1.317 39.829 38.487 0.042 0.000 1.187 188 N HN -0.153 nan 8.380 nan 0.000 0.507 189 V N 2.910 122.952 119.914 0.214 0.000 2.379 189 V HA -0.108 4.013 4.120 0.001 0.000 0.245 189 V C 1.992 178.171 176.094 0.141 0.000 1.044 189 V CA 1.330 63.757 62.300 0.212 0.000 1.036 189 V CB -0.168 31.741 31.823 0.142 0.000 0.664 189 V HN 0.585 nan 8.190 nan 0.000 0.453 190 E N 0.776 121.038 120.200 0.103 0.000 2.077 190 E HA -0.184 4.166 4.350 0.001 0.000 0.193 190 E C 2.468 179.124 176.600 0.092 0.000 0.989 190 E CA 2.062 58.509 56.400 0.079 0.000 0.800 190 E CB -0.779 28.954 29.700 0.055 0.000 0.746 190 E HN 0.811 nan 8.360 nan 0.000 0.452 191 T N 0.017 114.639 114.554 0.113 0.000 2.821 191 T HA -0.135 4.216 4.350 0.001 0.000 0.267 191 T C 2.029 176.815 174.700 0.144 0.000 1.046 191 T CA 1.041 63.215 62.100 0.124 0.000 1.139 191 T CB -0.396 68.552 68.868 0.133 0.000 0.871 191 T HN 0.049 nan 8.240 nan 0.000 0.454 192 L N 1.442 122.777 121.223 0.187 0.000 2.017 192 L HA 0.077 4.417 4.340 0.001 0.000 0.208 192 L C 2.497 179.432 176.870 0.107 0.000 1.073 192 L CA 1.978 56.922 54.840 0.173 0.000 0.745 192 L CB -0.939 41.264 42.059 0.239 0.000 0.894 192 L HN 0.171 nan 8.230 nan 0.000 0.432 193 K N 0.270 120.726 120.400 0.093 0.000 2.032 193 K HA -0.206 4.115 4.320 0.001 0.000 0.209 193 K C 1.959 178.598 176.600 0.064 0.000 1.048 193 K CA 2.060 58.386 56.287 0.065 0.000 0.927 193 K CB -0.364 32.167 32.500 0.053 0.000 0.712 193 K HN 0.567 nan 8.250 nan 0.000 0.441 194 E N -0.494 119.749 120.200 0.072 0.000 2.058 194 E HA -0.193 4.158 4.350 0.001 0.000 0.194 194 E C 1.976 178.626 176.600 0.084 0.000 0.997 194 E CA 1.267 57.706 56.400 0.065 0.000 0.801 194 E CB -0.253 29.489 29.700 0.070 0.000 0.746 194 E HN 0.458 nan 8.360 nan 0.000 0.450 195 A N 1.006 123.900 122.820 0.124 0.000 1.898 195 A HA -0.142 4.179 4.320 0.001 0.000 0.216 195 A C 2.192 179.894 177.584 0.198 0.000 1.181 195 A CA 1.034 53.194 52.037 0.204 0.000 0.620 195 A CB -0.568 18.537 19.000 0.175 0.000 0.819 195 A HN 0.117 nan 8.150 nan 0.000 0.442 196 L N -0.559 120.736 121.223 0.121 0.000 2.056 196 L HA -0.167 4.174 4.340 0.001 0.000 0.207 196 L C 2.083 179.008 176.870 0.092 0.000 1.078 196 L CA 1.283 56.184 54.840 0.103 0.000 0.749 196 L CB -0.629 41.470 42.059 0.066 0.000 0.901 196 L HN 0.268 nan 8.230 nan 0.000 0.433 197 D N 0.132 120.569 120.400 0.061 0.000 2.123 197 D HA -0.228 4.413 4.640 0.001 0.000 0.196 197 D C 2.108 178.412 176.300 0.008 0.000 0.992 197 D CA 1.326 55.346 54.000 0.034 0.000 0.833 197 D CB -0.018 40.790 40.800 0.013 0.000 0.954 197 D HN 0.215 nan 8.370 nan 0.000 0.455 198 K N -1.075 119.297 120.400 -0.046 0.000 2.031 198 K HA -0.095 4.225 4.320 0.001 0.000 0.205 198 K C 1.332 177.706 176.600 -0.378 0.000 1.049 198 K CA 1.013 57.141 56.287 -0.265 0.000 0.939 198 K CB 0.025 32.303 32.500 -0.370 0.000 0.717 198 K HN 0.181 nan 8.250 nan 0.000 0.438 199 W N -0.940 120.359 121.300 -0.002 0.000 2.868 199 W HA 0.329 4.989 4.660 0.001 0.000 0.320 199 W C 1.685 178.099 176.519 -0.175 0.000 1.076 199 W CA -0.155 57.113 57.345 -0.128 0.000 1.576 199 W CB -0.075 29.319 29.460 -0.110 0.000 1.030 199 W HN 0.170 nan 8.180 nan 0.000 0.558 200 G N 1.999 110.894 108.800 0.158 0.000 2.596 200 G HA2 -0.404 3.556 3.960 0.001 0.000 0.223 200 G HA3 -0.404 3.556 3.960 0.001 0.000 0.223 200 G C 1.306 176.265 174.900 0.097 0.000 1.120 200 G CA 1.858 47.030 45.100 0.120 0.000 0.752 200 G HN 0.528 nan 8.290 nan 0.000 0.596 201 H N -0.269 118.848 119.070 0.079 0.000 2.555 201 H HA 0.218 4.775 4.556 0.001 0.000 0.269 201 H C 1.258 176.629 175.328 0.073 0.000 0.988 201 H CA 1.086 57.169 56.048 0.059 0.000 1.178 201 H CB 0.073 29.855 29.762 0.034 0.000 1.373 201 H HN 0.506 nan 8.280 nan 0.000 0.588 202 E N 0.812 120.870 120.200 -0.238 0.000 2.526 202 E HA 0.202 4.552 4.350 0.001 0.000 0.208 202 E C -0.374 176.199 176.600 -0.045 0.000 0.997 202 E CA -0.163 56.169 56.400 -0.113 0.000 0.961 202 E CB 1.434 31.068 29.700 -0.111 0.000 1.030 202 E HN 0.083 nan 8.360 nan 0.000 0.483 203 V N 1.673 121.573 119.914 -0.023 0.000 2.383 203 V HA 0.201 4.321 4.120 0.001 0.000 0.275 203 V C 0.966 177.057 176.094 -0.005 0.000 1.036 203 V CA 0.087 62.373 62.300 -0.024 0.000 0.889 203 V CB 1.178 32.993 31.823 -0.014 0.000 0.985 203 V HN 0.223 nan 8.190 nan 0.000 0.459 204 A N 4.388 127.199 122.820 -0.017 0.000 1.930 204 A HA 0.624 4.944 4.320 0.001 0.000 0.215 204 A C 1.043 178.634 177.584 0.010 0.000 1.176 204 A CA 1.216 53.256 52.037 0.006 0.000 0.632 204 A CB 0.050 19.046 19.000 -0.006 0.000 0.819 204 A HN 1.305 nan 8.150 nan 0.000 0.445 205 A N -1.723 121.083 122.820 -0.024 0.000 2.608 205 A HA 0.601 4.922 4.320 0.001 0.000 0.292 205 A C -1.090 176.452 177.584 -0.069 0.000 1.066 205 A CA -0.338 51.680 52.037 -0.032 0.000 0.676 205 A CB 0.358 19.335 19.000 -0.038 0.000 1.277 205 A HN 0.565 nan 8.150 nan 0.000 0.413 206 I N 0.952 121.481 120.570 -0.068 0.000 2.460 206 I HA 0.627 4.798 4.170 0.001 0.000 0.298 206 I C -1.241 174.829 176.117 -0.078 0.000 0.989 206 I CA -1.253 59.984 61.300 -0.105 0.000 1.173 206 I CB 1.213 39.148 38.000 -0.108 0.000 1.338 206 I HN 0.622 nan 8.210 nan 0.000 0.456 207 L N 7.371 128.510 121.223 -0.139 0.000 2.295 207 L HA 0.570 4.910 4.340 0.001 0.000 0.285 207 L C -1.048 175.859 176.870 0.063 0.000 1.035 207 L CA -0.728 54.007 54.840 -0.174 0.000 0.806 207 L CB 1.699 43.401 42.059 -0.595 0.000 1.214 207 L HN 0.310 nan 8.230 nan 0.000 0.426 208 V N 1.993 122.051 119.914 0.239 0.000 2.623 208 V HA 0.244 4.364 4.120 0.001 0.000 0.304 208 V C -0.387 175.891 176.094 0.307 0.000 1.054 208 V CA -0.861 61.702 62.300 0.439 0.000 0.882 208 V CB 1.814 33.907 31.823 0.450 0.000 1.002 208 V HN 0.667 nan 8.190 nan 0.000 0.424 209 E N 6.099 126.475 120.200 0.293 0.000 2.104 209 E HA 0.162 4.513 4.350 0.001 0.000 0.278 209 E C -1.612 174.966 176.600 -0.037 0.000 1.127 209 E CA -1.573 54.862 56.400 0.059 0.000 0.897 209 E CB 1.330 30.976 29.700 -0.090 0.000 1.043 209 E HN 0.483 nan 8.360 nan 0.000 0.410 210 P HA -0.119 nan 4.420 nan 0.000 0.217 210 P C 0.109 177.370 177.300 -0.065 0.000 1.150 210 P CA 1.211 64.132 63.100 -0.298 0.000 0.832 210 P CB 0.393 31.694 31.700 -0.665 0.000 0.787 211 I N -0.858 119.661 120.570 -0.084 0.000 2.436 211 I HA 0.169 4.340 4.170 0.001 0.000 0.289 211 I C -0.266 175.753 176.117 -0.163 0.000 1.010 211 I CA -1.165 60.080 61.300 -0.092 0.000 1.098 211 I CB 2.786 40.712 38.000 -0.123 0.000 1.266 211 I HN -0.392 nan 8.210 nan 0.000 0.434 212 V N 5.152 124.852 119.914 -0.357 0.000 2.583 212 V HA 0.336 4.457 4.120 0.001 0.000 0.287 212 V C 1.016 176.918 176.094 -0.319 0.000 1.051 212 V CA 0.314 62.289 62.300 -0.542 0.000 1.010 212 V CB 1.295 32.451 31.823 -1.111 0.000 0.988 212 V HN 1.028 nan 8.190 nan 0.000 0.478 213 G N 2.705 111.369 108.800 -0.226 0.000 3.342 213 G HA2 0.083 4.044 3.960 0.001 0.000 0.252 213 G HA3 0.083 4.044 3.960 0.001 0.000 0.252 213 G C 0.508 175.377 174.900 -0.051 0.000 1.011 213 G CA -0.156 44.917 45.100 -0.045 0.000 0.869 213 G HN 0.693 nan 8.290 nan 0.000 0.514 214 N N 0.003 118.584 118.700 -0.198 0.000 2.184 214 N HA 0.224 4.965 4.740 0.001 0.000 0.206 214 N C -0.279 175.263 175.510 0.053 0.000 1.151 214 N CA -0.233 52.773 53.050 -0.073 0.000 0.878 214 N CB 0.433 38.887 38.487 -0.055 0.000 1.014 214 N HN 0.360 nan 8.380 nan 0.000 0.512 215 F N -0.980 119.039 119.950 0.114 0.000 2.577 215 F HA 0.680 5.208 4.527 0.001 0.000 0.342 215 F C 0.537 176.547 175.800 0.350 0.000 1.479 215 F CA -1.158 57.042 58.000 0.333 0.000 1.110 215 F CB 0.030 39.281 39.000 0.417 0.000 1.306 215 F HN -0.065 nan 8.300 nan 0.000 0.554 216 G N 1.095 110.050 108.800 0.259 0.000 2.829 216 G HA2 -0.155 3.806 3.960 0.001 0.000 0.628 216 G HA3 -0.155 3.806 3.960 0.001 0.000 0.628 216 G C -0.625 174.283 174.900 0.013 0.000 1.412 216 G CA -0.845 44.321 45.100 0.110 0.000 0.864 216 G HN 0.457 nan 8.290 nan 0.000 0.544 217 I N 0.347 120.913 120.570 -0.008 0.000 2.587 217 I HA 0.303 4.474 4.170 0.001 0.000 0.284 217 I C 0.751 176.872 176.117 0.007 0.000 1.134 217 I CA 0.187 61.475 61.300 -0.020 0.000 1.410 217 I CB 0.262 38.258 38.000 -0.007 0.000 1.392 217 I HN 0.399 nan 8.210 nan 0.000 0.545 218 V N 7.204 127.058 119.914 -0.099 0.000 2.524 218 V HA 0.244 4.365 4.120 0.001 0.000 0.297 218 V C 0.081 176.153 176.094 -0.038 0.000 1.035 218 V CA -0.905 61.372 62.300 -0.037 0.000 0.867 218 V CB 2.064 33.884 31.823 -0.006 0.000 1.004 218 V HN 0.663 nan 8.190 nan 0.000 0.426 219 E N 6.233 126.443 120.200 0.017 0.000 2.343 219 E HA 0.304 4.654 4.350 0.001 0.000 0.269 219 E C -2.374 174.317 176.600 0.152 0.000 1.047 219 E CA -1.641 54.775 56.400 0.027 0.000 0.874 219 E CB 0.936 30.614 29.700 -0.037 0.000 1.033 219 E HN 0.434 nan 8.360 nan 0.000 0.409 220 P HA 0.013 nan 4.420 nan 0.000 0.271 220 P C -0.766 176.512 177.300 -0.037 0.000 1.216 220 P CA 0.051 63.179 63.100 0.047 0.000 0.776 220 P CB 0.743 32.533 31.700 0.150 0.000 0.881 221 K N 3.330 123.643 120.400 -0.145 0.000 2.276 221 K HA 0.209 4.530 4.320 0.001 0.000 0.259 221 K C -1.871 174.728 176.600 -0.002 0.000 1.001 221 K CA -1.416 54.824 56.287 -0.079 0.000 0.927 221 K CB -0.683 31.741 32.500 -0.127 0.000 0.969 221 K HN 0.419 nan 8.250 nan 0.000 0.490 222 P HA -0.107 nan 4.420 nan 0.000 0.264 222 P C 0.654 177.973 177.300 0.032 0.000 1.183 222 P CA 0.798 63.905 63.100 0.011 0.000 0.763 222 P CB 0.414 32.113 31.700 -0.001 0.000 0.807 223 G N 2.236 111.056 108.800 0.032 0.000 2.284 223 G HA2 -0.403 3.558 3.960 0.001 0.000 0.261 223 G HA3 -0.403 3.558 3.960 0.001 0.000 0.261 223 G C 0.764 175.687 174.900 0.039 0.000 0.997 223 G CA 0.398 45.515 45.100 0.029 0.000 0.621 223 G HN 0.489 nan 8.290 nan 0.000 0.534 224 F N 1.352 121.246 119.950 -0.092 0.000 2.051 224 F HA 0.142 4.670 4.527 0.001 0.000 0.296 224 F C 2.669 178.414 175.800 -0.092 0.000 1.122 224 F CA 2.315 60.232 58.000 -0.139 0.000 1.201 224 F CB -0.478 38.357 39.000 -0.275 0.000 0.978 224 F HN 0.186 nan 8.300 nan 0.000 0.472 225 L N -0.131 121.025 121.223 -0.113 0.000 2.079 225 L HA -0.222 4.119 4.340 0.001 0.000 0.210 225 L C 2.290 179.097 176.870 -0.106 0.000 1.081 225 L CA 1.598 56.368 54.840 -0.116 0.000 0.752 225 L CB -0.895 41.204 42.059 0.067 0.000 0.896 225 L HN 0.135 nan 8.230 nan 0.000 0.433 226 E N 0.119 120.280 120.200 -0.065 0.000 2.118 226 E HA -0.193 4.157 4.350 0.001 0.000 0.195 226 E C 2.176 178.716 176.600 -0.100 0.000 0.992 226 E CA 1.005 57.373 56.400 -0.053 0.000 0.804 226 E CB -0.058 29.628 29.700 -0.023 0.000 0.741 226 E HN 0.243 nan 8.360 nan 0.000 0.458 227 K N 0.205 120.512 120.400 -0.155 0.000 2.103 227 K HA 0.003 4.324 4.320 0.001 0.000 0.204 227 K C 2.196 178.664 176.600 -0.219 0.000 1.052 227 K CA 0.558 56.748 56.287 -0.162 0.000 0.945 227 K CB -0.551 31.863 32.500 -0.143 0.000 0.722 227 K HN 0.079 nan 8.250 nan 0.000 0.443 228 V N 2.464 122.163 119.914 -0.359 0.000 2.252 228 V HA -0.300 3.821 4.120 0.001 0.000 0.249 228 V C 1.996 177.967 176.094 -0.206 0.000 1.056 228 V CA 1.987 64.126 62.300 -0.268 0.000 1.022 228 V CB -0.638 31.033 31.823 -0.253 0.000 0.641 228 V HN 0.289 nan 8.190 nan 0.000 0.445 229 N N -0.174 118.399 118.700 -0.212 0.000 2.069 229 N HA -0.203 4.538 4.740 0.001 0.000 0.191 229 N C 1.906 177.235 175.510 -0.301 0.000 1.031 229 N CA 1.810 54.653 53.050 -0.344 0.000 0.852 229 N CB -0.343 38.025 38.487 -0.198 0.000 1.018 229 N HN 0.640 nan 8.380 nan 0.000 0.423 230 E N 0.461 120.583 120.200 -0.130 0.000 2.023 230 E HA -0.170 4.180 4.350 0.001 0.000 0.196 230 E C 1.930 178.506 176.600 -0.040 0.000 1.003 230 E CA 1.011 57.383 56.400 -0.047 0.000 0.809 230 E CB -0.150 29.532 29.700 -0.031 0.000 0.755 230 E HN 0.276 nan 8.360 nan 0.000 0.449 231 L N 0.399 121.584 121.223 -0.063 0.000 2.017 231 L HA -0.178 4.162 4.340 0.001 0.000 0.208 231 L C 2.653 179.508 176.870 -0.025 0.000 1.073 231 L CA 0.876 55.698 54.840 -0.030 0.000 0.745 231 L CB -0.466 41.577 42.059 -0.027 0.000 0.894 231 L HN 0.140 nan 8.230 nan 0.000 0.432 232 V N -0.824 119.039 119.914 -0.084 0.000 2.295 232 V HA -0.287 3.833 4.120 0.001 0.000 0.246 232 V C 2.542 178.643 176.094 0.011 0.000 1.049 232 V CA 1.647 63.904 62.300 -0.070 0.000 1.024 232 V CB -0.800 30.939 31.823 -0.139 0.000 0.648 232 V HN 0.424 nan 8.190 nan 0.000 0.447 233 H N 0.281 119.350 119.070 -0.001 0.000 2.321 233 H HA -0.132 4.425 4.556 0.001 0.000 0.300 233 H C 2.365 177.700 175.328 0.011 0.000 1.087 233 H CA 1.633 57.683 56.048 0.003 0.000 1.319 233 H CB -0.417 29.340 29.762 -0.007 0.000 1.379 233 H HN 0.529 nan 8.280 nan 0.000 0.501 234 E N 0.224 120.501 120.200 0.129 0.000 2.136 234 E HA -0.219 4.132 4.350 0.001 0.000 0.202 234 E C 2.131 178.774 176.600 0.072 0.000 1.019 234 E CA 1.246 57.692 56.400 0.077 0.000 0.819 234 E CB -0.077 29.652 29.700 0.048 0.000 0.739 234 E HN 0.457 nan 8.360 nan 0.000 0.458 235 A N -0.494 122.372 122.820 0.075 0.000 2.167 235 A HA 0.160 4.480 4.320 0.001 0.000 0.214 235 A C 1.762 179.397 177.584 0.086 0.000 1.151 235 A CA 1.100 53.184 52.037 0.078 0.000 0.735 235 A CB -0.169 18.875 19.000 0.073 0.000 0.802 235 A HN 0.411 nan 8.150 nan 0.000 0.467 236 G N -2.341 106.516 108.800 0.096 0.000 2.157 236 G HA2 0.098 4.059 3.960 0.001 0.000 0.248 236 G HA3 0.098 4.059 3.960 0.001 0.000 0.248 236 G C 0.409 175.372 174.900 0.106 0.000 0.979 236 G CA 0.441 45.596 45.100 0.091 0.000 0.650 236 G HN 1.521 nan 8.290 nan 0.000 0.529 237 A N -0.611 122.277 122.820 0.114 0.000 2.252 237 A HA 0.900 5.221 4.320 0.001 0.000 0.305 237 A C 0.376 178.052 177.584 0.153 0.000 1.097 237 A CA -0.412 51.685 52.037 0.101 0.000 0.849 237 A CB 0.763 19.794 19.000 0.052 0.000 1.142 237 A HN 0.788 nan 8.150 nan 0.000 0.499 238 L N 0.009 121.296 121.223 0.107 0.000 2.334 238 L HA 0.540 4.881 4.340 0.001 0.000 0.270 238 L C -0.792 176.101 176.870 0.038 0.000 1.018 238 L CA -0.965 53.940 54.840 0.109 0.000 0.811 238 L CB 1.793 43.881 42.059 0.049 0.000 1.271 238 L HN 0.376 nan 8.230 nan 0.000 0.443 239 V N 3.138 123.067 119.914 0.025 0.000 2.370 239 V HA 0.388 4.509 4.120 0.001 0.000 0.283 239 V C 0.018 176.087 176.094 -0.042 0.000 1.023 239 V CA -0.296 61.980 62.300 -0.040 0.000 0.857 239 V CB 1.472 33.215 31.823 -0.134 0.000 0.985 239 V HN 0.446 nan 8.190 nan 0.000 0.443 240 I N 5.262 125.844 120.570 0.020 0.000 2.330 240 I HA 0.351 4.522 4.170 0.001 0.000 0.289 240 I C -0.885 175.367 176.117 0.225 0.000 1.001 240 I CA -0.678 60.649 61.300 0.045 0.000 1.193 240 I CB 1.019 39.013 38.000 -0.011 0.000 1.345 240 I HN 0.444 nan 8.210 nan 0.000 0.461 241 Y N 4.173 124.489 120.300 0.027 0.000 2.404 241 Y HA 0.121 4.672 4.550 0.001 0.000 0.344 241 Y C 0.521 176.461 175.900 0.067 0.000 0.995 241 Y CA -1.121 57.016 58.100 0.062 0.000 1.201 241 Y CB 0.369 38.860 38.460 0.052 0.000 1.151 241 Y HN 0.456 nan 8.280 nan 0.000 0.517 242 D N 3.891 124.427 120.400 0.227 0.000 2.402 242 D HA 0.037 4.678 4.640 0.001 0.000 0.235 242 D C 0.176 176.566 176.300 0.151 0.000 1.226 242 D CA 0.181 54.294 54.000 0.189 0.000 0.918 242 D CB 0.349 41.329 40.800 0.300 0.000 1.043 242 D HN 0.587 nan 8.370 nan 0.000 0.506 243 E N 2.703 122.986 120.200 0.139 0.000 2.437 243 E HA 0.038 4.389 4.350 0.001 0.000 0.195 243 E C 1.600 178.268 176.600 0.113 0.000 1.029 243 E CA -0.094 56.376 56.400 0.115 0.000 0.948 243 E CB 0.878 30.646 29.700 0.113 0.000 1.082 243 E HN 0.353 nan 8.360 nan 0.000 0.456 244 V N 0.958 120.941 119.914 0.115 0.000 2.392 244 V HA -0.261 3.860 4.120 0.001 0.000 0.249 244 V C 2.094 178.247 176.094 0.098 0.000 1.059 244 V CA 1.337 63.703 62.300 0.110 0.000 1.051 244 V CB -0.256 31.634 31.823 0.112 0.000 0.658 244 V HN 0.415 nan 8.190 nan 0.000 0.455 245 I N 0.730 121.360 120.570 0.101 0.000 2.429 245 I HA -0.115 4.056 4.170 0.001 0.000 0.247 245 I C 2.778 178.939 176.117 0.073 0.000 1.099 245 I CA 2.032 63.383 61.300 0.085 0.000 1.422 245 I CB -1.326 36.761 38.000 0.144 0.000 1.112 245 I HN 0.513 nan 8.210 nan 0.000 0.430 246 T N 0.024 114.656 114.554 0.130 0.000 2.867 246 T HA 0.084 4.435 4.350 0.001 0.000 0.268 246 T C 1.177 175.934 174.700 0.094 0.000 1.057 246 T CA 0.425 62.642 62.100 0.195 0.000 1.136 246 T CB -0.565 68.451 68.868 0.246 0.000 0.874 246 T HN 0.226 nan 8.240 nan 0.000 0.466 247 A N 0.845 123.708 122.820 0.072 0.000 2.524 247 A HA 0.506 4.827 4.320 0.001 0.000 0.250 247 A C 0.406 178.063 177.584 0.122 0.000 1.078 247 A CA -0.343 51.699 52.037 0.008 0.000 0.761 247 A CB -1.136 17.935 19.000 0.118 0.000 1.012 247 A HN 0.599 nan 8.150 nan 0.000 0.500 248 F N -0.341 119.577 119.950 -0.053 0.000 2.871 248 F HA -0.256 4.271 4.527 0.001 0.000 0.326 248 F C 1.578 177.427 175.800 0.081 0.000 0.675 248 F CA 1.247 59.245 58.000 -0.003 0.000 1.188 248 F CB -1.176 37.832 39.000 0.013 0.000 1.567 248 F HN 0.676 nan 8.300 nan 0.000 0.325 249 R N 0.110 120.608 120.500 -0.003 0.000 2.156 249 R HA 0.290 4.631 4.340 0.001 0.000 0.207 249 R C 0.397 176.523 176.300 -0.290 0.000 1.040 249 R CA 1.181 57.136 56.100 -0.242 0.000 1.013 249 R CB 0.020 29.933 30.300 -0.644 0.000 0.931 249 R HN 0.161 nan 8.270 nan 0.000 0.465 253 G N 1.210 109.358 108.800 -1.086 0.000 2.357 253 G HA2 0.434 4.395 3.960 0.001 0.000 0.289 253 G HA3 0.434 4.395 3.960 0.001 0.000 0.289 253 G C -0.645 173.786 174.900 -0.782 0.000 1.302 253 G CA -0.220 44.321 45.100 -0.931 0.000 0.936 253 G HN 1.016 nan 8.290 nan 0.000 0.513 254 G N -1.333 107.209 108.800 -0.429 0.000 2.511 254 G HA2 0.698 4.659 3.960 0.001 0.000 0.316 254 G HA3 0.698 4.659 3.960 0.001 0.000 0.316 254 G C 1.327 176.178 174.900 -0.082 0.000 1.210 254 G CA 0.714 45.684 45.100 -0.218 0.000 0.969 254 G HN 1.834 nan 8.290 nan 0.000 0.492 255 A N -0.531 122.296 122.820 0.012 0.000 1.978 255 A HA -0.130 4.190 4.320 0.001 0.000 0.220 255 A C 2.286 179.893 177.584 0.037 0.000 1.170 255 A CA 2.138 54.186 52.037 0.018 0.000 0.636 255 A CB -0.589 18.408 19.000 -0.005 0.000 0.810 255 A HN 0.792 nan 8.150 nan 0.000 0.448 256 Q N -0.515 119.352 119.800 0.113 0.000 2.170 256 Q HA -0.198 4.142 4.340 0.001 0.000 0.203 256 Q C 0.831 176.869 176.000 0.065 0.000 0.976 256 Q CA 1.566 57.482 55.803 0.189 0.000 0.858 256 Q CB -0.466 28.411 28.738 0.232 0.000 0.907 256 Q HN 0.646 nan 8.270 nan 0.000 0.433 257 D N 0.892 121.292 120.400 -0.001 0.000 2.183 257 D HA -0.061 4.579 4.640 0.001 0.000 0.205 257 D C 2.042 178.326 176.300 -0.027 0.000 0.962 257 D CA 0.519 54.501 54.000 -0.030 0.000 0.849 257 D CB 0.052 40.805 40.800 -0.077 0.000 0.978 257 D HN 0.194 nan 8.370 nan 0.000 0.488 258 L N 0.890 122.092 121.223 -0.035 0.000 2.017 258 L HA -0.091 4.250 4.340 0.001 0.000 0.208 258 L C 1.980 178.838 176.870 -0.020 0.000 1.073 258 L CA 1.565 56.384 54.840 -0.035 0.000 0.745 258 L CB -0.330 41.703 42.059 -0.044 0.000 0.894 258 L HN -0.055 nan 8.230 nan 0.000 0.432 259 L N -0.859 120.362 121.223 -0.004 0.000 2.607 259 L HA 0.317 4.658 4.340 0.001 0.000 0.228 259 L C 1.351 178.236 176.870 0.025 0.000 1.123 259 L CA 0.421 55.264 54.840 0.006 0.000 0.890 259 L CB -0.515 41.550 42.059 0.009 0.000 1.103 259 L HN 0.492 nan 8.230 nan 0.000 0.468 260 G N 1.159 109.976 108.800 0.028 0.000 2.221 260 G HA2 -0.234 3.727 3.960 0.001 0.000 0.265 260 G HA3 -0.234 3.727 3.960 0.001 0.000 0.265 260 G C -0.097 174.827 174.900 0.039 0.000 1.041 260 G CA 0.238 45.353 45.100 0.025 0.000 0.807 260 G HN 0.153 nan 8.290 nan 0.000 0.502 261 V N 0.059 120.019 119.914 0.077 0.000 2.540 261 V HA 0.690 4.811 4.120 0.001 0.000 0.302 261 V C 0.276 176.402 176.094 0.054 0.000 1.035 261 V CA -0.443 61.907 62.300 0.084 0.000 0.873 261 V CB 2.127 34.038 31.823 0.146 0.000 0.992 261 V HN 0.280 nan 8.190 nan 0.000 0.428 262 T N 7.219 121.744 114.554 -0.048 0.000 2.756 262 T HA 0.462 4.813 4.350 0.001 0.000 0.290 262 T C -2.345 172.182 174.700 -0.287 0.000 0.985 262 T CA -0.923 61.093 62.100 -0.140 0.000 0.955 262 T CB 1.750 70.573 68.868 -0.075 0.000 0.930 262 T HN 0.539 nan 8.240 nan 0.000 0.451 263 P HA 0.353 nan 4.420 nan 0.000 0.279 263 P C 0.007 177.165 177.300 -0.236 0.000 1.282 263 P CA -0.370 62.388 63.100 -0.571 0.000 0.788 263 P CB 1.308 32.490 31.700 -0.863 0.000 1.139 264 D N -1.059 119.250 120.400 -0.151 0.000 2.277 264 D HA 0.171 4.812 4.640 0.001 0.000 0.209 264 D C 0.590 176.818 176.300 -0.120 0.000 0.970 264 D CA 0.953 54.886 54.000 -0.111 0.000 0.874 264 D CB 0.491 41.248 40.800 -0.073 0.000 0.982 264 D HN 0.218 nan 8.370 nan 0.000 0.504 265 L N -0.275 120.888 121.223 -0.099 0.000 2.376 265 L HA 0.386 4.727 4.340 0.001 0.000 0.258 265 L C -0.735 176.124 176.870 -0.018 0.000 1.013 265 L CA -0.436 54.373 54.840 -0.052 0.000 0.822 265 L CB 2.823 44.861 42.059 -0.035 0.000 1.388 265 L HN -0.314 nan 8.230 nan 0.000 0.413 266 T N 0.937 115.506 114.554 0.026 0.000 2.916 266 T HA 0.689 5.039 4.350 0.001 0.000 0.298 266 T C -0.760 173.997 174.700 0.094 0.000 1.031 266 T CA -0.517 61.626 62.100 0.072 0.000 0.993 266 T CB 1.968 70.866 68.868 0.051 0.000 1.045 266 T HN 0.622 nan 8.240 nan 0.000 0.454 267 A N 3.440 126.324 122.820 0.107 0.000 2.317 267 A HA 0.918 5.238 4.320 0.001 0.000 0.327 267 A C -0.819 176.826 177.584 0.103 0.000 1.178 267 A CA -0.573 51.528 52.037 0.107 0.000 0.817 267 A CB 0.423 19.472 19.000 0.081 0.000 1.189 267 A HN 0.796 nan 8.150 nan 0.000 0.489 268 L N 1.212 122.492 121.223 0.094 0.000 2.327 268 L HA 0.932 5.273 4.340 0.001 0.000 0.258 268 L C 0.466 177.400 176.870 0.107 0.000 1.024 268 L CA -0.544 54.354 54.840 0.096 0.000 0.825 268 L CB 2.663 44.764 42.059 0.070 0.000 1.386 268 L HN 1.033 nan 8.230 nan 0.000 0.417 272 I N 0.566 121.162 120.570 0.042 0.000 3.083 272 I HA 0.186 4.356 4.170 0.001 0.000 0.273 272 I C 1.605 177.821 176.117 0.165 0.000 1.297 272 I CA 1.957 63.297 61.300 0.066 0.000 1.452 272 I CB -0.451 37.612 38.000 0.104 0.000 1.078 272 I HN 0.279 nan 8.210 nan 0.000 0.484 273 G N 0.511 109.359 108.800 0.080 0.000 3.088 273 G HA2 0.311 4.272 3.960 0.001 0.000 0.217 273 G HA3 0.311 4.272 3.960 0.001 0.000 0.217 273 G C 1.322 176.193 174.900 -0.047 0.000 1.159 273 G CA 0.212 45.327 45.100 0.026 0.000 0.760 273 G HN 0.701 nan 8.290 nan 0.000 0.550 274 G N -0.673 108.099 108.800 -0.046 0.000 2.187 274 G HA2 0.143 4.103 3.960 0.001 0.000 0.261 274 G HA3 0.143 4.103 3.960 0.001 0.000 0.261 274 G C 1.247 176.130 174.900 -0.030 0.000 1.000 274 G CA 1.244 46.309 45.100 -0.058 0.000 0.718 274 G HN 1.850 nan 8.290 nan 0.000 0.519 275 G N -1.879 106.915 108.800 -0.010 0.000 2.278 275 G HA2 -0.150 3.811 3.960 0.001 0.000 0.210 275 G HA3 -0.150 3.811 3.960 0.001 0.000 0.210 275 G C 0.455 175.370 174.900 0.026 0.000 1.000 275 G CA 0.197 45.308 45.100 0.017 0.000 0.635 275 G HN 1.133 nan 8.290 nan 0.000 0.495 276 L N 1.867 123.093 121.223 0.004 0.000 2.421 276 L HA 0.464 4.805 4.340 0.001 0.000 0.263 276 L C -1.807 175.076 176.870 0.023 0.000 1.122 276 L CA -1.996 52.846 54.840 0.004 0.000 0.804 276 L CB 0.659 42.699 42.059 -0.031 0.000 1.150 276 L HN -0.076 nan 8.230 nan 0.000 0.457 277 P HA 0.292 nan 4.420 nan 0.000 0.267 277 P C -0.782 176.553 177.300 0.059 0.000 1.205 277 P CA 0.299 63.430 63.100 0.052 0.000 0.765 277 P CB 0.784 32.514 31.700 0.049 0.000 0.828 278 I N 1.044 121.667 120.570 0.089 0.000 2.961 278 I HA 0.684 4.854 4.170 0.001 0.000 0.303 278 I C -1.115 175.091 176.117 0.149 0.000 1.505 278 I CA -0.482 60.894 61.300 0.127 0.000 0.964 278 I CB 2.085 40.175 38.000 0.150 0.000 1.348 278 I HN 0.551 nan 8.210 nan 0.000 0.508 279 G N 2.944 111.858 108.800 0.191 0.000 2.677 279 G HA2 0.906 4.867 3.960 0.001 0.000 0.291 279 G HA3 0.906 4.867 3.960 0.001 0.000 0.291 279 G C -2.120 172.895 174.900 0.192 0.000 1.435 279 G CA -0.073 45.130 45.100 0.171 0.000 0.826 279 G HN 1.010 nan 8.290 nan 0.000 0.491 280 A N -0.542 122.338 122.820 0.099 0.000 2.610 280 A HA 0.936 5.257 4.320 0.001 0.000 0.291 280 A C -1.516 176.070 177.584 0.004 0.000 1.086 280 A CA -0.698 51.283 52.037 -0.093 0.000 0.677 280 A CB 1.314 20.098 19.000 -0.360 0.000 1.278 280 A HN 2.134 nan 8.150 nan 0.000 0.414 281 Y N -1.490 118.700 120.300 -0.183 0.000 2.588 281 Y HA 0.909 5.460 4.550 0.002 0.000 0.343 281 Y C 0.022 175.819 175.900 -0.171 0.000 1.065 281 Y CA -0.592 57.428 58.100 -0.133 0.000 1.038 281 Y CB 1.181 39.586 38.460 -0.092 0.000 1.297 281 Y HN 1.632 nan 8.280 nan 0.000 0.467 282 G N -0.727 108.031 108.800 -0.070 0.000 2.506 282 G HA2 0.671 4.632 3.960 0.001 0.000 0.292 282 G HA3 0.671 4.632 3.960 0.001 0.000 0.292 282 G C -0.859 174.003 174.900 -0.065 0.000 1.425 282 G CA -0.243 44.764 45.100 -0.155 0.000 0.788 282 G HN 1.753 nan 8.290 nan 0.000 0.490 283 G N -1.029 107.717 108.800 -0.090 0.000 2.368 283 G HA2 0.406 4.367 3.960 0.001 0.000 0.269 283 G HA3 0.406 4.367 3.960 0.001 0.000 0.269 283 G C -1.120 173.721 174.900 -0.099 0.000 1.291 283 G CA -0.789 44.258 45.100 -0.088 0.000 0.903 283 G HN 0.690 nan 8.290 nan 0.000 0.483 284 K N 0.905 121.236 120.400 -0.115 0.000 2.489 284 K HA 0.090 4.411 4.320 0.001 0.000 0.278 284 K C 1.403 177.937 176.600 -0.110 0.000 1.000 284 K CA 0.388 56.605 56.287 -0.117 0.000 1.012 284 K CB 1.403 33.815 32.500 -0.146 0.000 0.903 284 K HN 0.626 nan 8.250 nan 0.000 0.485 285 K N 2.857 123.209 120.400 -0.080 0.000 2.032 285 K HA -0.304 4.016 4.320 0.001 0.000 0.218 285 K C 1.167 177.736 176.600 -0.053 0.000 1.054 285 K CA 2.390 58.642 56.287 -0.059 0.000 0.941 285 K CB 0.090 32.566 32.500 -0.039 0.000 0.720 285 K HN 0.534 nan 8.250 nan 0.000 0.449 286 E N 0.901 121.071 120.200 -0.049 0.000 2.160 286 E HA -0.128 4.223 4.350 0.001 0.000 0.195 286 E C 1.054 177.628 176.600 -0.043 0.000 0.991 286 E CA 0.826 57.227 56.400 0.002 0.000 0.810 286 E CB -0.277 29.461 29.700 0.062 0.000 0.742 286 E HN 0.285 nan 8.360 nan 0.000 0.466 290 Q N 0.471 120.316 119.800 0.074 0.000 2.297 290 Q HA 0.037 4.377 4.340 0.001 0.000 0.204 290 Q C 0.891 176.932 176.000 0.067 0.000 0.962 290 Q CA 0.780 56.634 55.803 0.085 0.000 0.879 290 Q CB 0.381 29.186 28.738 0.112 0.000 0.947 290 Q HN 0.076 nan 8.270 nan 0.000 0.462 291 V N 1.910 121.863 119.914 0.064 0.000 2.555 291 V HA 0.209 4.330 4.120 0.001 0.000 0.286 291 V C 0.520 176.637 176.094 0.038 0.000 1.044 291 V CA -0.608 61.727 62.300 0.059 0.000 1.026 291 V CB 0.762 32.645 31.823 0.099 0.000 0.981 291 V HN 0.182 nan 8.190 nan 0.000 0.480 292 A N 7.959 130.797 122.820 0.029 0.000 2.507 292 A HA 0.303 4.624 4.320 0.001 0.000 0.235 292 A C -0.598 176.985 177.584 -0.002 0.000 1.070 292 A CA -0.556 51.499 52.037 0.030 0.000 0.768 292 A CB -0.192 18.849 19.000 0.067 0.000 1.011 292 A HN 0.795 nan 8.150 nan 0.000 0.502 293 P HA 0.012 nan 4.420 nan 0.000 0.245 293 P C 1.164 178.486 177.300 0.036 0.000 1.212 293 P CA 0.381 63.504 63.100 0.038 0.000 0.774 293 P CB 0.213 31.934 31.700 0.034 0.000 0.999 294 L N -0.762 120.478 121.223 0.029 0.000 2.049 294 L HA 0.140 4.480 4.340 0.001 0.000 0.203 294 L C 1.475 178.367 176.870 0.037 0.000 1.074 294 L CA 1.286 56.144 54.840 0.029 0.000 0.749 294 L CB -0.673 41.399 42.059 0.022 0.000 0.907 294 L HN 0.050 nan 8.230 nan 0.000 0.439 295 G N -1.918 106.909 108.800 0.044 0.000 2.753 295 G HA2 0.357 4.318 3.960 0.001 0.000 0.285 295 G HA3 0.357 4.318 3.960 0.001 0.000 0.285 295 G C -2.298 172.639 174.900 0.061 0.000 1.344 295 G CA -0.517 44.615 45.100 0.052 0.000 1.050 295 G HN -0.025 nan 8.290 nan 0.000 0.532 296 P HA 0.205 nan 4.420 nan 0.000 0.245 296 P C 0.534 177.888 177.300 0.090 0.000 1.203 296 P CA 0.295 63.437 63.100 0.070 0.000 0.792 296 P CB 0.428 32.158 31.700 0.049 0.000 0.997 297 A N 0.472 123.341 122.820 0.081 0.000 2.451 297 A HA 0.174 4.495 4.320 0.001 0.000 0.266 297 A C -0.761 176.889 177.584 0.109 0.000 1.119 297 A CA -0.150 51.937 52.037 0.082 0.000 0.786 297 A CB -0.870 18.160 19.000 0.049 0.000 1.061 297 A HN 0.132 nan 8.150 nan 0.000 0.503 298 Y N 2.604 122.909 120.300 0.009 0.000 2.316 298 Y HA 0.457 5.008 4.550 0.001 0.000 0.331 298 Y C 0.342 176.249 175.900 0.013 0.000 1.083 298 Y CA 0.347 58.456 58.100 0.016 0.000 1.206 298 Y CB 0.758 39.224 38.460 0.011 0.000 1.195 298 Y HN 0.716 nan 8.280 nan 0.000 0.497 299 Q N 5.123 124.612 119.800 -0.519 0.000 2.320 299 Q HA 0.727 5.068 4.340 0.001 0.000 0.272 299 Q C -2.058 173.649 176.000 -0.488 0.000 1.023 299 Q CA -0.416 55.186 55.803 -0.334 0.000 0.855 299 Q CB 2.060 30.743 28.738 -0.092 0.000 1.367 299 Q HN 0.916 nan 8.270 nan 0.000 0.406 300 A N 1.411 124.072 122.820 -0.265 0.000 3.613 300 A HA 1.023 5.344 4.320 0.001 0.000 0.276 300 A C -0.688 176.894 177.584 -0.004 0.000 1.115 300 A CA -0.263 51.681 52.037 -0.155 0.000 0.652 300 A CB 1.144 20.062 19.000 -0.135 0.000 1.498 300 A HN 1.375 nan 8.150 nan 0.000 0.710 301 G N -0.880 107.941 108.800 0.035 0.000 2.380 301 G HA2 0.524 4.484 3.960 0.001 0.000 0.250 301 G HA3 0.524 4.484 3.960 0.001 0.000 0.250 301 G C -0.481 174.449 174.900 0.051 0.000 1.578 301 G CA 0.007 45.140 45.100 0.054 0.000 0.974 301 G HN 0.942 nan 8.290 nan 0.000 0.680 305 G N 2.163 110.974 108.800 0.018 0.000 2.203 305 G HA2 -0.275 3.686 3.960 0.001 0.000 0.263 305 G HA3 -0.275 3.686 3.960 0.001 0.000 0.263 305 G C 0.243 175.044 174.900 -0.166 0.000 1.012 305 G CA 0.568 45.591 45.100 -0.129 0.000 0.749 305 G HN 2.018 nan 8.290 nan 0.000 0.512 306 N N 0.215 118.830 118.700 -0.141 0.000 2.395 306 N HA 0.140 4.880 4.740 0.001 0.000 0.246 306 N C -0.837 174.517 175.510 -0.259 0.000 1.246 306 N CA -0.399 52.538 53.050 -0.188 0.000 0.879 306 N CB 1.253 39.651 38.487 -0.148 0.000 1.098 306 N HN 0.114 nan 8.380 nan 0.000 0.444 307 P HA -0.152 nan 4.420 nan 0.000 0.218 307 P C 1.169 178.309 177.300 -0.267 0.000 1.148 307 P CA 1.677 64.568 63.100 -0.349 0.000 0.822 307 P CB -0.053 31.311 31.700 -0.559 0.000 0.784 308 A N -0.072 122.608 122.820 -0.234 0.000 1.855 308 A HA -0.059 4.262 4.320 0.001 0.000 0.215 308 A C 1.677 179.148 177.584 -0.189 0.000 1.191 308 A CA 1.177 53.107 52.037 -0.179 0.000 0.613 308 A CB -1.379 17.543 19.000 -0.130 0.000 0.829 308 A HN 0.211 nan 8.150 nan 0.000 0.442 312 S N 0.471 115.995 115.700 -0.293 0.000 2.414 312 S HA 0.166 4.636 4.470 0.001 0.000 0.227 312 S C 1.992 176.415 174.600 -0.295 0.000 1.022 312 S CA 1.745 59.803 58.200 -0.236 0.000 0.958 312 S CB -0.790 62.314 63.200 -0.160 0.000 0.797 312 S HN 1.261 nan 8.310 nan 0.000 0.493 313 G N 2.333 110.847 108.800 -0.477 0.000 2.421 313 G HA2 -0.065 3.896 3.960 0.001 0.000 0.216 313 G HA3 -0.065 3.896 3.960 0.001 0.000 0.216 313 G C 1.403 175.872 174.900 -0.717 0.000 1.171 313 G CA 0.961 45.672 45.100 -0.648 0.000 0.775 313 G HN 0.536 nan 8.290 nan 0.000 0.543 314 I N 1.531 121.559 120.570 -0.904 0.000 2.151 314 I HA -0.251 3.919 4.170 0.001 0.000 0.243 314 I C 3.327 179.367 176.117 -0.128 0.000 1.080 314 I CA 1.172 62.241 61.300 -0.385 0.000 1.339 314 I CB -0.285 37.550 38.000 -0.276 0.000 1.039 314 I HN 0.254 nan 8.210 nan 0.000 0.409 315 A N -0.294 122.432 122.820 -0.157 0.000 1.908 315 A HA -0.301 4.020 4.320 0.001 0.000 0.218 315 A C 2.548 180.168 177.584 0.060 0.000 1.181 315 A CA 2.005 54.023 52.037 -0.031 0.000 0.627 315 A CB -1.362 17.522 19.000 -0.195 0.000 0.818 315 A HN 0.649 nan 8.150 nan 0.000 0.445 316 C N -0.290 118.978 119.300 -0.054 0.000 2.436 316 C HA -0.050 4.411 4.460 0.001 0.000 0.277 316 C C 2.600 177.586 174.990 -0.006 0.000 1.241 316 C CA 1.202 60.185 59.018 -0.058 0.000 1.721 316 C CB -1.464 26.225 27.740 -0.084 0.000 2.043 316 C HN 0.581 nan 8.230 nan 0.000 0.472 317 L N 0.450 121.689 121.223 0.027 0.000 2.131 317 L HA -0.142 4.199 4.340 0.001 0.000 0.210 317 L C 2.632 179.627 176.870 0.209 0.000 1.092 317 L CA 1.868 56.802 54.840 0.156 0.000 0.759 317 L CB -1.093 41.069 42.059 0.171 0.000 0.903 317 L HN 0.531 nan 8.230 nan 0.000 0.435 318 E N -0.145 120.127 120.200 0.120 0.000 2.077 318 E HA -0.180 4.171 4.350 0.001 0.000 0.193 318 E C 2.286 178.854 176.600 -0.053 0.000 0.989 318 E CA 1.189 57.623 56.400 0.056 0.000 0.800 318 E CB -0.002 29.768 29.700 0.117 0.000 0.746 318 E HN 0.257 nan 8.360 nan 0.000 0.452 319 V N 1.346 121.211 119.914 -0.083 0.000 2.287 319 V HA -0.258 3.863 4.120 0.001 0.000 0.248 319 V C 2.194 178.237 176.094 -0.084 0.000 1.053 319 V CA 1.523 63.720 62.300 -0.173 0.000 1.027 319 V CB -0.420 31.203 31.823 -0.333 0.000 0.646 319 V HN 0.301 nan 8.190 nan 0.000 0.447 320 L N -0.448 120.792 121.223 0.029 0.000 2.549 320 L HA -0.125 4.215 4.340 0.001 0.000 0.229 320 L C 2.354 179.319 176.870 0.158 0.000 1.158 320 L CA 0.908 55.841 54.840 0.155 0.000 0.842 320 L CB -0.514 41.792 42.059 0.412 0.000 0.952 320 L HN 0.420 nan 8.230 nan 0.000 0.452 321 Q N -0.360 119.407 119.800 -0.056 0.000 2.432 321 Q HA -0.091 4.250 4.340 0.001 0.000 0.205 321 Q C 0.760 176.674 176.000 -0.144 0.000 0.945 321 Q CA -0.011 55.611 55.803 -0.303 0.000 0.924 321 Q CB 0.206 28.752 28.738 -0.320 0.000 1.016 321 Q HN 0.310 nan 8.270 nan 0.000 0.503 322 Q N 1.882 121.637 119.800 -0.076 0.000 2.330 322 Q HA -0.053 4.288 4.340 0.001 0.000 0.279 322 Q C -0.743 175.247 176.000 -0.017 0.000 1.024 322 Q CA 0.494 56.265 55.803 -0.053 0.000 0.900 322 Q CB 0.584 29.290 28.738 -0.053 0.000 1.221 322 Q HN 0.037 nan 8.270 nan 0.000 0.396 323 E N 2.136 122.329 120.200 -0.011 0.000 2.413 323 E HA 0.212 4.562 4.350 0.001 0.000 0.263 323 E C 0.512 177.128 176.600 0.028 0.000 1.015 323 E CA 0.943 57.352 56.400 0.015 0.000 0.916 323 E CB 0.191 29.896 29.700 0.008 0.000 0.947 323 E HN 0.973 nan 8.360 nan 0.000 0.440 324 G N 2.938 111.771 108.800 0.056 0.000 2.168 324 G HA2 -0.316 3.645 3.960 0.001 0.000 0.263 324 G HA3 -0.316 3.645 3.960 0.001 0.000 0.263 324 G C 0.637 175.568 174.900 0.052 0.000 0.977 324 G CA 0.618 45.753 45.100 0.058 0.000 0.659 324 G HN 0.571 nan 8.290 nan 0.000 0.533 325 L N -1.292 119.955 121.223 0.039 0.000 2.044 325 L HA 0.141 4.481 4.340 0.001 0.000 0.205 325 L C 2.558 179.368 176.870 -0.100 0.000 1.075 325 L CA 1.813 56.612 54.840 -0.067 0.000 0.747 325 L CB -0.138 41.820 42.059 -0.168 0.000 0.903 325 L HN 0.322 nan 8.230 nan 0.000 0.435 326 Y N 0.113 120.458 120.300 0.076 0.000 2.395 326 Y HA -0.153 4.398 4.550 0.001 0.000 0.293 326 Y C 2.397 178.346 175.900 0.083 0.000 1.123 326 Y CA 0.941 59.096 58.100 0.090 0.000 1.227 326 Y CB -0.080 38.448 38.460 0.113 0.000 1.012 326 Y HN 0.252 nan 8.280 nan 0.000 0.552 327 E N 0.458 120.775 120.200 0.195 0.000 2.106 327 E HA -0.162 4.189 4.350 0.001 0.000 0.192 327 E C 1.856 178.512 176.600 0.093 0.000 0.984 327 E CA 1.248 57.726 56.400 0.129 0.000 0.806 327 E CB -0.118 29.642 29.700 0.099 0.000 0.750 327 E HN 0.381 nan 8.360 nan 0.000 0.458 328 K N 0.337 120.777 120.400 0.067 0.000 2.057 328 K HA -0.077 4.244 4.320 0.001 0.000 0.207 328 K C 2.117 178.751 176.600 0.056 0.000 1.049 328 K CA 0.937 57.254 56.287 0.049 0.000 0.931 328 K CB -0.184 32.332 32.500 0.026 0.000 0.714 328 K HN 0.102 nan 8.250 nan 0.000 0.440 329 L N 1.061 122.317 121.223 0.056 0.000 2.046 329 L HA -0.226 4.115 4.340 0.001 0.000 0.208 329 L C 2.313 179.245 176.870 0.103 0.000 1.077 329 L CA 1.200 56.084 54.840 0.073 0.000 0.747 329 L CB -0.481 41.624 42.059 0.077 0.000 0.896 329 L HN 0.221 nan 8.230 nan 0.000 0.432 330 D N 0.087 120.561 120.400 0.123 0.000 2.097 330 D HA -0.254 4.386 4.640 0.001 0.000 0.195 330 D C 2.081 178.427 176.300 0.076 0.000 0.989 330 D CA 1.431 55.498 54.000 0.111 0.000 0.827 330 D CB 0.093 40.964 40.800 0.118 0.000 0.966 330 D HN 0.321 nan 8.370 nan 0.000 0.456 331 E N -0.242 119.999 120.200 0.069 0.000 2.038 331 E HA -0.178 4.173 4.350 0.001 0.000 0.195 331 E C 2.405 179.038 176.600 0.054 0.000 1.000 331 E CA 0.884 57.317 56.400 0.055 0.000 0.803 331 E CB -0.219 29.513 29.700 0.052 0.000 0.750 331 E HN 0.322 nan 8.360 nan 0.000 0.448 332 L N 0.182 121.444 121.223 0.064 0.000 2.093 332 L HA -0.054 4.287 4.340 0.001 0.000 0.208 332 L C 2.668 179.577 176.870 0.066 0.000 1.085 332 L CA 0.976 55.861 54.840 0.074 0.000 0.755 332 L CB -0.635 41.479 42.059 0.092 0.000 0.904 332 L HN 0.329 nan 8.230 nan 0.000 0.435 333 G N -0.151 108.685 108.800 0.060 0.000 2.446 333 G HA2 -0.290 3.671 3.960 0.001 0.000 0.217 333 G HA3 -0.290 3.671 3.960 0.001 0.000 0.217 333 G C 1.769 176.673 174.900 0.006 0.000 1.168 333 G CA 0.868 45.989 45.100 0.036 0.000 0.771 333 G HN 0.466 nan 8.290 nan 0.000 0.551 334 A N 0.085 122.915 122.820 0.017 0.000 1.933 334 A HA -0.009 4.311 4.320 0.001 0.000 0.218 334 A C 2.528 180.111 177.584 -0.002 0.000 1.175 334 A CA 2.443 54.482 52.037 0.003 0.000 0.628 334 A CB -0.892 18.116 19.000 0.013 0.000 0.814 334 A HN 0.308 nan 8.150 nan 0.000 0.444 335 T N 0.027 114.590 114.554 0.016 0.000 2.708 335 T HA -0.126 4.225 4.350 0.001 0.000 0.266 335 T C 1.839 176.542 174.700 0.005 0.000 1.037 335 T CA 1.509 63.621 62.100 0.020 0.000 1.146 335 T CB -0.355 68.538 68.868 0.042 0.000 0.865 335 T HN 0.309 nan 8.240 nan 0.000 0.435 336 L N 1.476 122.699 121.223 0.001 0.000 2.017 336 L HA -0.033 4.308 4.340 0.001 0.000 0.208 336 L C 2.457 179.262 176.870 -0.107 0.000 1.073 336 L CA 1.993 56.811 54.840 -0.037 0.000 0.745 336 L CB -0.803 41.233 42.059 -0.038 0.000 0.894 336 L HN 0.323 nan 8.230 nan 0.000 0.432 337 E N -0.370 119.761 120.200 -0.115 0.000 2.038 337 E HA -0.334 4.017 4.350 0.001 0.000 0.195 337 E C 2.323 178.867 176.600 -0.094 0.000 1.000 337 E CA 1.819 58.135 56.400 -0.139 0.000 0.803 337 E CB -0.266 29.368 29.700 -0.110 0.000 0.750 337 E HN 0.506 nan 8.360 nan 0.000 0.448 338 K N -0.363 120.004 120.400 -0.055 0.000 2.044 338 K HA -0.174 4.147 4.320 0.001 0.000 0.210 338 K C 2.149 178.733 176.600 -0.026 0.000 1.049 338 K CA 1.781 58.048 56.287 -0.033 0.000 0.927 338 K CB -0.529 31.961 32.500 -0.016 0.000 0.713 338 K HN 0.272 nan 8.250 nan 0.000 0.443 339 G N 1.016 109.801 108.800 -0.025 0.000 2.422 339 G HA2 -0.207 3.753 3.960 0.001 0.000 0.218 339 G HA3 -0.207 3.753 3.960 0.001 0.000 0.218 339 G C 1.508 176.402 174.900 -0.011 0.000 1.146 339 G CA 0.927 46.021 45.100 -0.011 0.000 0.769 339 G HN 0.291 nan 8.290 nan 0.000 0.547 340 I N 0.314 120.853 120.570 -0.051 0.000 2.252 340 I HA -0.098 4.073 4.170 0.001 0.000 0.245 340 I C 2.671 178.827 176.117 0.065 0.000 1.102 340 I CA 0.601 61.879 61.300 -0.037 0.000 1.385 340 I CB -0.167 37.727 38.000 -0.177 0.000 1.064 340 I HN 0.119 nan 8.210 nan 0.000 0.414 341 L N 0.236 121.456 121.223 -0.005 0.000 2.046 341 L HA -0.208 4.133 4.340 0.001 0.000 0.208 341 L C 2.470 179.357 176.870 0.029 0.000 1.077 341 L CA 1.474 56.312 54.840 -0.004 0.000 0.747 341 L CB -0.587 41.448 42.059 -0.040 0.000 0.896 341 L HN 0.259 nan 8.230 nan 0.000 0.432 342 E N -0.512 119.705 120.200 0.029 0.000 2.077 342 E HA -0.230 4.121 4.350 0.001 0.000 0.193 342 E C 2.328 178.973 176.600 0.075 0.000 0.989 342 E CA 0.940 57.358 56.400 0.031 0.000 0.800 342 E CB 0.044 29.755 29.700 0.017 0.000 0.746 342 E HN 0.433 nan 8.360 nan 0.000 0.452 343 Q N -0.071 119.822 119.800 0.155 0.000 2.119 343 Q HA -0.103 4.238 4.340 0.001 0.000 0.201 343 Q C 2.213 178.505 176.000 0.486 0.000 0.972 343 Q CA 1.285 57.280 55.803 0.320 0.000 0.847 343 Q CB -0.315 28.602 28.738 0.298 0.000 0.903 343 Q HN 0.254 nan 8.270 nan 0.000 0.433 344 A N 1.272 124.329 122.820 0.395 0.000 1.902 344 A HA -0.094 4.227 4.320 0.001 0.000 0.217 344 A C 2.361 179.933 177.584 -0.020 0.000 1.181 344 A CA 1.973 54.017 52.037 0.012 0.000 0.623 344 A CB -0.704 18.211 19.000 -0.142 0.000 0.818 344 A HN 0.364 nan 8.150 nan 0.000 0.443 345 A N -0.231 122.589 122.820 0.001 0.000 1.902 345 A HA -0.178 4.143 4.320 0.001 0.000 0.217 345 A C 2.145 179.705 177.584 -0.041 0.000 1.181 345 A CA 2.034 54.054 52.037 -0.028 0.000 0.623 345 A CB -0.478 18.507 19.000 -0.026 0.000 0.818 345 A HN 0.569 nan 8.150 nan 0.000 0.443 346 K N -1.234 119.131 120.400 -0.057 0.000 2.057 346 K HA -0.188 4.132 4.320 0.001 0.000 0.207 346 K C 1.132 177.580 176.600 -0.254 0.000 1.049 346 K CA 1.603 57.774 56.287 -0.193 0.000 0.931 346 K CB -0.213 32.100 32.500 -0.312 0.000 0.714 346 K HN 0.646 nan 8.250 nan 0.000 0.440 347 H N -0.268 118.835 119.070 0.055 0.000 2.520 347 H HA 0.053 4.609 4.556 0.001 0.000 0.284 347 H C -0.039 175.281 175.328 -0.013 0.000 1.037 347 H CA 0.064 56.141 56.048 0.049 0.000 1.168 347 H CB 0.143 29.983 29.762 0.130 0.000 1.497 347 H HN 0.307 nan 8.280 nan 0.000 0.547 348 N N 1.250 119.967 118.700 0.029 0.000 2.725 348 N HA -0.166 4.574 4.740 0.001 0.000 0.251 348 N C -1.012 174.468 175.510 -0.050 0.000 1.031 348 N CA 0.130 53.171 53.050 -0.015 0.000 0.720 348 N CB -1.225 37.262 38.487 0.000 0.000 0.930 348 N HN 0.214 nan 8.380 nan 0.000 0.543 349 I N 0.275 120.763 120.570 -0.137 0.000 2.392 349 I HA 0.257 4.428 4.170 0.001 0.000 0.295 349 I C 0.248 176.234 176.117 -0.219 0.000 0.985 349 I CA -0.597 60.564 61.300 -0.232 0.000 1.221 349 I CB 1.335 38.982 38.000 -0.589 0.000 1.366 349 I HN 0.077 nan 8.210 nan 0.000 0.467 350 D N 7.311 127.636 120.400 -0.124 0.000 2.336 350 D HA 0.440 5.080 4.640 0.001 0.000 0.249 350 D C 0.127 176.331 176.300 -0.160 0.000 1.213 350 D CA 0.194 54.130 54.000 -0.106 0.000 0.870 350 D CB 1.070 41.846 40.800 -0.041 0.000 1.076 350 D HN 0.470 nan 8.370 nan 0.000 0.483 351 I N -1.645 118.790 120.570 -0.225 0.000 2.969 351 I HA 0.624 4.794 4.170 0.001 0.000 0.307 351 I C -0.609 175.405 176.117 -0.171 0.000 1.149 351 I CA -0.658 60.463 61.300 -0.298 0.000 1.008 351 I CB 2.745 40.466 38.000 -0.466 0.000 1.232 351 I HN -0.086 nan 8.210 nan 0.000 0.435 352 T N 4.302 118.783 114.554 -0.121 0.000 2.876 352 T HA 0.633 4.983 4.350 0.001 0.000 0.289 352 T C -1.229 173.472 174.700 0.002 0.000 1.014 352 T CA -0.537 61.537 62.100 -0.043 0.000 0.986 352 T CB 1.793 70.646 68.868 -0.025 0.000 1.021 352 T HN 0.606 nan 8.240 nan 0.000 0.458 353 L N 3.777 124.985 121.223 -0.025 0.000 2.406 353 L HA 0.598 4.939 4.340 0.001 0.000 0.272 353 L C -1.249 175.606 176.870 -0.025 0.000 0.980 353 L CA -0.787 54.008 54.840 -0.074 0.000 0.831 353 L CB 1.333 43.282 42.059 -0.182 0.000 1.253 353 L HN 0.471 nan 8.230 nan 0.000 0.406 354 N N 4.849 123.563 118.700 0.022 0.000 2.425 354 N HA 0.465 5.205 4.740 0.001 0.000 0.268 354 N C -1.156 174.321 175.510 -0.054 0.000 0.991 354 N CA -0.353 52.712 53.050 0.024 0.000 0.931 354 N CB 1.876 40.445 38.487 0.137 0.000 1.130 354 N HN 0.563 nan 8.380 nan 0.000 0.493 355 R N 2.145 122.612 120.500 -0.056 0.000 2.686 355 R HA 0.585 4.926 4.340 0.001 0.000 0.283 355 R C -1.685 174.600 176.300 -0.026 0.000 0.978 355 R CA -0.786 55.283 56.100 -0.053 0.000 0.897 355 R CB 1.143 31.399 30.300 -0.073 0.000 1.192 355 R HN 0.381 nan 8.270 nan 0.000 0.457 356 L N 4.598 125.831 121.223 0.017 0.000 2.372 356 L HA 0.427 4.767 4.340 0.001 0.000 0.274 356 L C -0.177 176.802 176.870 0.182 0.000 0.988 356 L CA 0.022 54.857 54.840 -0.008 0.000 0.833 356 L CB 1.249 43.155 42.059 -0.255 0.000 1.236 356 L HN 0.900 nan 8.230 nan 0.000 0.410 357 K N 2.916 123.406 120.400 0.150 0.000 1.699 357 K HA -0.264 4.057 4.320 0.001 0.000 0.127 357 K C 0.722 177.446 176.600 0.206 0.000 1.157 357 K CA 1.767 58.188 56.287 0.222 0.000 0.341 357 K CB -1.491 31.233 32.500 0.372 0.000 0.645 357 K HN 0.883 nan 8.250 nan 0.000 0.848 358 G N 0.964 109.916 108.800 0.254 0.000 3.383 358 G HA2 0.454 4.415 3.960 0.001 0.000 0.251 358 G HA3 0.454 4.415 3.960 0.001 0.000 0.251 358 G C -0.340 174.670 174.900 0.184 0.000 1.203 358 G CA 0.522 45.728 45.100 0.176 0.000 0.852 358 G HN 0.658 nan 8.290 nan 0.000 0.531 359 A N 0.298 123.239 122.820 0.201 0.000 2.374 359 A HA 0.835 5.156 4.320 0.001 0.000 0.305 359 A C -0.921 176.652 177.584 -0.019 0.000 1.053 359 A CA -0.670 51.415 52.037 0.080 0.000 0.726 359 A CB 1.556 20.686 19.000 0.216 0.000 1.229 359 A HN 0.861 nan 8.150 nan 0.000 0.431 360 L N -1.121 120.006 121.223 -0.159 0.000 2.568 360 L HA 0.985 5.326 4.340 0.001 0.000 0.257 360 L C -0.681 175.995 176.870 -0.325 0.000 1.024 360 L CA -0.416 54.281 54.840 -0.238 0.000 0.854 360 L CB 1.802 43.665 42.059 -0.328 0.000 1.460 360 L HN 0.380 nan 8.230 nan 0.000 0.409 361 T N 0.658 114.991 114.554 -0.368 0.000 2.928 361 T HA 0.639 4.989 4.350 0.001 0.000 0.296 361 T C -0.982 173.364 174.700 -0.591 0.000 1.000 361 T CA -0.469 61.358 62.100 -0.455 0.000 0.989 361 T CB 1.874 70.425 68.868 -0.528 0.000 1.005 361 T HN 0.548 nan 8.240 nan 0.000 0.442 362 V N 4.514 124.115 119.914 -0.522 0.000 2.364 362 V HA 0.372 4.493 4.120 0.001 0.000 0.272 362 V C -0.898 174.922 176.094 -0.457 0.000 1.036 362 V CA -0.629 61.391 62.300 -0.467 0.000 0.880 362 V CB -0.148 31.430 31.823 -0.409 0.000 0.991 362 V HN 0.765 nan 8.190 nan 0.000 0.460 363 Y N 3.936 124.078 120.300 -0.263 0.000 2.361 363 Y HA 0.544 5.095 4.550 0.001 0.000 0.332 363 Y C -0.076 175.606 175.900 -0.364 0.000 1.101 363 Y CA -0.906 57.083 58.100 -0.186 0.000 1.137 363 Y CB 1.173 39.568 38.460 -0.107 0.000 1.207 363 Y HN 0.514 nan 8.280 nan 0.000 0.463 364 F N 2.030 122.061 119.950 0.134 0.000 2.351 364 F HA 0.494 5.022 4.527 0.001 0.000 0.362 364 F C 0.449 176.261 175.800 0.019 0.000 1.131 364 F CA -0.098 57.924 58.000 0.037 0.000 1.187 364 F CB 0.774 39.800 39.000 0.044 0.000 1.434 364 F HN 0.481 nan 8.300 nan 0.000 0.553 365 T N -0.358 114.237 114.554 0.068 0.000 2.676 365 T HA 0.221 4.572 4.350 0.001 0.000 0.308 365 T C 0.410 175.092 174.700 -0.030 0.000 1.740 365 T CA 0.034 62.147 62.100 0.021 0.000 0.982 365 T CB 0.962 69.829 68.868 -0.001 0.000 1.724 365 T HN 0.400 nan 8.240 nan 0.000 0.497 366 T N -0.684 113.847 114.554 -0.039 0.000 3.044 366 T HA 0.364 4.715 4.350 0.001 0.000 0.260 366 T C 0.392 175.055 174.700 -0.061 0.000 1.019 366 T CA -0.154 61.915 62.100 -0.051 0.000 0.921 366 T CB -0.554 68.288 68.868 -0.043 0.000 1.053 366 T HN 0.548 nan 8.240 nan 0.000 0.533 367 N N 2.910 121.567 118.700 -0.072 0.000 2.529 367 N HA 0.380 5.121 4.740 0.001 0.000 0.278 367 N C -0.012 175.426 175.510 -0.120 0.000 1.146 367 N CA -0.291 52.705 53.050 -0.090 0.000 0.980 367 N CB 1.061 39.489 38.487 -0.099 0.000 1.124 367 N HN 0.349 nan 8.380 nan 0.000 0.458 368 T N 0.040 114.530 114.554 -0.108 0.000 2.832 368 T HA 0.277 4.628 4.350 0.001 0.000 0.296 368 T C 0.126 174.727 174.700 -0.164 0.000 0.968 368 T CA -0.743 61.284 62.100 -0.121 0.000 1.107 368 T CB 0.242 69.062 68.868 -0.080 0.000 0.916 368 T HN 0.204 nan 8.240 nan 0.000 0.517 369 I N 3.881 124.301 120.570 -0.251 0.000 2.301 369 I HA 0.290 4.460 4.170 0.001 0.000 0.292 369 I C 0.865 176.919 176.117 -0.105 0.000 1.046 369 I CA -0.098 61.015 61.300 -0.311 0.000 1.282 369 I CB 0.564 38.062 38.000 -0.837 0.000 1.409 369 I HN 0.923 nan 8.210 nan 0.000 0.484 370 E N 3.197 123.378 120.200 -0.032 0.000 2.601 370 E HA 0.074 4.425 4.350 0.001 0.000 0.219 370 E C -0.730 175.975 176.600 0.175 0.000 0.964 370 E CA -0.051 56.381 56.400 0.054 0.000 1.050 370 E CB 0.948 30.636 29.700 -0.021 0.000 1.068 370 E HN 0.798 nan 8.360 nan 0.000 0.496 371 D N -2.027 118.457 120.400 0.140 0.000 2.639 371 D HA -0.054 4.586 4.640 0.001 0.000 0.271 371 D C 0.157 176.298 176.300 -0.264 0.000 1.254 371 D CA -0.804 53.263 54.000 0.112 0.000 0.810 371 D CB -0.006 40.824 40.800 0.050 0.000 1.351 371 D HN -0.221 nan 8.370 nan 0.000 0.427 372 Y N 0.799 120.546 120.300 -0.921 0.000 2.145 372 Y HA -0.122 4.429 4.550 0.001 0.000 0.286 372 Y C 1.800 177.446 175.900 -0.424 0.000 1.145 372 Y CA 2.489 59.886 58.100 -1.170 0.000 1.148 372 Y CB -0.528 37.348 38.460 -0.974 0.000 0.981 372 Y HN 0.660 nan 8.280 nan 0.000 0.507 373 D N -0.176 120.023 120.400 -0.335 0.000 2.133 373 D HA -0.254 4.387 4.640 0.001 0.000 0.192 373 D C 2.140 178.286 176.300 -0.257 0.000 1.001 373 D CA 2.008 55.825 54.000 -0.305 0.000 0.844 373 D CB -0.419 40.293 40.800 -0.146 0.000 0.944 373 D HN 0.413 nan 8.370 nan 0.000 0.447 374 A N 0.055 122.756 122.820 -0.200 0.000 1.929 374 A HA 0.201 4.522 4.320 0.001 0.000 0.216 374 A C 2.356 179.836 177.584 -0.174 0.000 1.176 374 A CA 1.800 53.737 52.037 -0.167 0.000 0.628 374 A CB -0.895 18.012 19.000 -0.155 0.000 0.816 374 A HN 0.342 nan 8.150 nan 0.000 0.444 375 A N -0.590 122.135 122.820 -0.158 0.000 1.898 375 A HA -0.195 4.126 4.320 0.001 0.000 0.216 375 A C 2.091 179.686 177.584 0.018 0.000 1.181 375 A CA 1.575 53.605 52.037 -0.012 0.000 0.620 375 A CB -0.566 18.608 19.000 0.290 0.000 0.819 375 A HN 0.622 nan 8.150 nan 0.000 0.442 376 Q N -0.404 119.340 119.800 -0.092 0.000 2.135 376 Q HA -0.198 4.143 4.340 0.001 0.000 0.204 376 Q C 0.648 176.606 176.000 -0.069 0.000 0.981 376 Q CA 1.539 57.294 55.803 -0.080 0.000 0.856 376 Q CB -0.182 28.335 28.738 -0.368 0.000 0.902 376 Q HN 0.596 nan 8.270 nan 0.000 0.425 377 D N 0.134 120.476 120.400 -0.097 0.000 2.340 377 D HA -0.017 4.623 4.640 0.001 0.000 0.220 377 D C 0.537 176.814 176.300 -0.038 0.000 1.039 377 D CA 0.357 54.318 54.000 -0.066 0.000 0.866 377 D CB -0.095 40.660 40.800 -0.074 0.000 0.913 377 D HN 0.289 nan 8.370 nan 0.000 0.523 378 T N -1.622 112.913 114.554 -0.030 0.000 2.788 378 T HA 0.073 4.423 4.350 0.001 0.000 0.287 378 T C 0.313 175.040 174.700 0.045 0.000 1.007 378 T CA -0.760 61.355 62.100 0.026 0.000 1.005 378 T CB 1.497 70.420 68.868 0.091 0.000 1.012 378 T HN -0.249 nan 8.240 nan 0.000 0.530 379 D N 0.237 120.706 120.400 0.116 0.000 2.483 379 D HA 0.264 4.905 4.640 0.001 0.000 0.220 379 D C 1.483 177.836 176.300 0.088 0.000 1.173 379 D CA -0.137 53.917 54.000 0.090 0.000 0.964 379 D CB 0.048 40.909 40.800 0.101 0.000 1.046 379 D HN 0.764 nan 8.370 nan 0.000 0.517 380 G N 3.315 112.140 108.800 0.041 0.000 2.448 380 G HA2 -0.213 3.748 3.960 0.001 0.000 0.219 380 G HA3 -0.213 3.748 3.960 0.001 0.000 0.219 380 G C 0.852 175.792 174.900 0.068 0.000 1.127 380 G CA 0.214 45.344 45.100 0.050 0.000 0.766 380 G HN 0.519 nan 8.290 nan 0.000 0.552 384 G N 1.884 110.717 108.800 0.056 0.000 2.421 384 G HA2 -0.197 3.763 3.960 0.001 0.000 0.216 384 G HA3 -0.197 3.763 3.960 0.001 0.000 0.216 384 G C 1.425 176.286 174.900 -0.065 0.000 1.171 384 G CA 1.269 46.373 45.100 0.007 0.000 0.775 384 G HN 0.379 nan 8.290 nan 0.000 0.543 385 K N -0.447 119.905 120.400 -0.079 0.000 2.032 385 K HA -0.072 4.249 4.320 0.001 0.000 0.209 385 K C 2.193 178.745 176.600 -0.079 0.000 1.048 385 K CA 1.275 57.522 56.287 -0.068 0.000 0.927 385 K CB -0.418 32.048 32.500 -0.057 0.000 0.712 385 K HN 0.290 nan 8.250 nan 0.000 0.441 386 F N 1.581 121.373 119.950 -0.264 0.000 2.091 386 F HA -0.277 4.251 4.527 0.001 0.000 0.299 386 F C 2.035 177.686 175.800 -0.249 0.000 1.103 386 F CA 1.391 59.272 58.000 -0.199 0.000 1.228 386 F CB -0.525 38.380 39.000 -0.158 0.000 0.984 386 F HN 0.002 nan 8.300 nan 0.000 0.477 387 F N 1.415 120.997 119.950 -0.614 0.000 2.126 387 F HA -0.188 4.339 4.527 0.001 0.000 0.299 387 F C 2.212 177.709 175.800 -0.504 0.000 1.096 387 F CA 1.882 59.469 58.000 -0.689 0.000 1.255 387 F CB -0.485 38.130 39.000 -0.641 0.000 0.997 387 F HN -0.198 nan 8.300 nan 0.000 0.479 388 K N 0.800 120.967 120.400 -0.388 0.000 2.097 388 K HA -0.020 4.301 4.320 0.001 0.000 0.205 388 K C 1.218 177.635 176.600 -0.304 0.000 1.050 388 K CA 0.545 56.626 56.287 -0.344 0.000 0.938 388 K CB -0.757 31.681 32.500 -0.103 0.000 0.718 388 K HN 0.311 nan 8.250 nan 0.000 0.442 392 Q N 1.132 120.940 119.800 0.014 0.000 2.291 392 Q HA -0.076 4.264 4.340 0.001 0.000 0.205 392 Q C 1.055 177.034 176.000 -0.034 0.000 0.970 392 Q CA 1.096 56.909 55.803 0.016 0.000 0.876 392 Q CB 0.189 28.915 28.738 -0.020 0.000 0.935 392 Q HN 0.451 nan 8.270 nan 0.000 0.455 393 E N -0.688 119.482 120.200 -0.050 0.000 2.479 393 E HA 0.117 4.467 4.350 0.001 0.000 0.193 393 E C 0.601 177.248 176.600 0.078 0.000 1.049 393 E CA 0.407 56.798 56.400 -0.014 0.000 0.870 393 E CB 0.509 30.151 29.700 -0.096 0.000 0.944 393 E HN 0.409 nan 8.360 nan 0.000 0.492 394 G N 1.149 109.944 108.800 -0.007 0.000 2.212 394 G HA2 -0.245 3.716 3.960 0.001 0.000 0.255 394 G HA3 -0.245 3.716 3.960 0.001 0.000 0.255 394 G C 0.011 174.997 174.900 0.144 0.000 1.062 394 G CA 0.344 45.380 45.100 -0.108 0.000 0.815 394 G HN 0.131 nan 8.290 nan 0.000 0.497 395 V N 0.845 120.883 119.914 0.206 0.000 2.483 395 V HA 0.424 4.545 4.120 0.001 0.000 0.297 395 V C 0.153 176.321 176.094 0.122 0.000 1.027 395 V CA -1.170 61.257 62.300 0.211 0.000 0.855 395 V CB 1.873 33.766 31.823 0.116 0.000 0.995 395 V HN 0.429 nan 8.190 nan 0.000 0.424 396 N N 5.658 124.462 118.700 0.172 0.000 2.439 396 N HA 0.517 5.257 4.740 0.001 0.000 0.249 396 N C -0.992 174.537 175.510 0.031 0.000 1.003 396 N CA -0.308 52.751 53.050 0.015 0.000 0.942 396 N CB 0.979 39.477 38.487 0.020 0.000 1.115 396 N HN 0.565 nan 8.380 nan 0.000 0.505 397 L N 1.582 122.786 121.223 -0.032 0.000 2.335 397 L HA 0.615 4.956 4.340 0.001 0.000 0.268 397 L C 0.595 177.587 176.870 0.203 0.000 1.016 397 L CA -1.183 53.648 54.840 -0.015 0.000 0.805 397 L CB 1.093 43.046 42.059 -0.178 0.000 1.311 397 L HN 0.420 nan 8.230 nan 0.000 0.456 398 A N 1.104 123.972 122.820 0.080 0.000 2.409 398 A HA 0.442 4.763 4.320 0.001 0.000 0.262 398 A C -2.147 175.442 177.584 0.010 0.000 1.113 398 A CA -1.145 50.909 52.037 0.028 0.000 0.790 398 A CB -0.274 18.719 19.000 -0.013 0.000 1.046 398 A HN 0.444 nan 8.150 nan 0.000 0.496 399 P HA 0.152 nan 4.420 nan 0.000 0.218 399 P C -0.487 176.678 177.300 -0.226 0.000 1.793 399 P CA 0.376 62.995 63.100 -0.801 0.000 0.941 399 P CB -0.094 31.024 31.700 -0.970 0.000 1.919 400 S N 0.915 116.595 115.700 -0.032 0.000 2.535 400 S HA 0.260 4.731 4.470 0.001 0.000 0.272 400 S C 0.921 175.053 174.600 -0.780 0.000 1.149 400 S CA -0.786 57.301 58.200 -0.188 0.000 0.888 400 S CB 1.268 64.475 63.200 0.011 0.000 1.110 400 S HN 0.185 nan 8.310 nan 0.000 0.463 401 K N 1.946 121.677 120.400 -1.115 0.000 2.515 401 K HA -0.043 4.278 4.320 0.001 0.000 0.196 401 K C 0.089 176.289 176.600 -0.666 0.000 1.038 401 K CA 1.232 56.752 56.287 -1.278 0.000 0.967 401 K CB -0.371 31.621 32.500 -0.847 0.000 0.780 401 K HN 0.665 nan 8.250 nan 0.000 0.483 402 Y N 1.526 121.710 120.300 -0.193 0.000 2.457 402 Y HA 0.237 4.787 4.550 0.001 0.000 0.263 402 Y C 0.292 176.192 175.900 0.000 0.000 1.164 402 Y CA -0.422 57.685 58.100 0.012 0.000 1.274 402 Y CB 0.324 38.839 38.460 0.093 0.000 1.097 402 Y HN 0.028 nan 8.280 nan 0.000 0.523 403 E N 0.510 120.743 120.200 0.054 0.000 2.250 403 E HA 0.622 4.973 4.350 0.001 0.000 0.265 403 E C -0.346 176.284 176.600 0.050 0.000 1.033 403 E CA -0.587 55.877 56.400 0.107 0.000 0.888 403 E CB 1.613 31.402 29.700 0.148 0.000 1.151 403 E HN 0.087 nan 8.360 nan 0.000 0.412 404 A N 0.829 123.643 122.820 -0.009 0.000 2.294 404 A HA 0.538 4.859 4.320 0.001 0.000 0.330 404 A C -1.261 176.250 177.584 -0.122 0.000 1.133 404 A CA -0.639 51.275 52.037 -0.205 0.000 0.836 404 A CB 0.395 18.969 19.000 -0.710 0.000 1.190 404 A HN 0.456 nan 8.150 nan 0.000 0.492 405 W N 0.729 121.803 121.300 -0.378 0.000 2.338 405 W HA 0.598 5.259 4.660 0.001 0.000 0.307 405 W C -1.153 175.177 176.519 -0.315 0.000 1.167 405 W CA -0.480 56.748 57.345 -0.195 0.000 1.208 405 W CB 0.217 29.563 29.460 -0.191 0.000 1.228 405 W HN 0.362 nan 8.180 nan 0.000 0.499 406 F N 3.917 124.051 119.950 0.307 0.000 2.444 406 F HA 0.387 4.915 4.527 0.001 0.000 0.342 406 F C -0.000 175.832 175.800 0.055 0.000 1.121 406 F CA -1.025 57.062 58.000 0.146 0.000 0.997 406 F CB 0.722 39.753 39.000 0.051 0.000 1.130 406 F HN -0.152 nan 8.300 nan 0.000 0.454 407 L N 2.214 123.523 121.223 0.144 0.000 2.439 407 L HA 0.538 4.879 4.340 0.001 0.000 0.261 407 L C 0.695 177.494 176.870 -0.119 0.000 1.153 407 L CA -0.099 54.608 54.840 -0.221 0.000 0.808 407 L CB 1.071 43.073 42.059 -0.094 0.000 1.126 407 L HN 0.772 nan 8.230 nan 0.000 0.460 408 T N -3.906 110.594 114.554 -0.091 0.000 2.910 408 T HA 0.349 4.700 4.350 0.001 0.000 0.287 408 T C 1.040 175.774 174.700 0.055 0.000 1.050 408 T CA 0.073 62.197 62.100 0.040 0.000 1.011 408 T CB 1.139 70.043 68.868 0.061 0.000 1.195 408 T HN 0.691 nan 8.240 nan 0.000 0.540 409 T N -1.386 113.164 114.554 -0.006 0.000 2.977 409 T HA -0.045 4.306 4.350 0.001 0.000 0.271 409 T C 1.075 175.785 174.700 0.016 0.000 1.105 409 T CA 0.895 62.987 62.100 -0.013 0.000 1.116 409 T CB -0.351 68.495 68.868 -0.036 0.000 0.878 409 T HN 0.637 nan 8.240 nan 0.000 0.509 410 E N 0.297 120.502 120.200 0.009 0.000 2.472 410 E HA 0.108 4.458 4.350 0.001 0.000 0.196 410 E C 0.336 176.854 176.600 -0.136 0.000 1.033 410 E CA -0.009 56.347 56.400 -0.074 0.000 0.886 410 E CB -0.139 29.472 29.700 -0.150 0.000 0.944 410 E HN 0.715 nan 8.360 nan 0.000 0.492 411 H N 1.448 120.435 119.070 -0.139 0.000 2.815 411 H HA 0.101 4.658 4.556 0.001 0.000 0.350 411 H C 0.763 176.071 175.328 -0.033 0.000 1.080 411 H CA 0.738 56.716 56.048 -0.116 0.000 1.433 411 H CB 0.846 30.570 29.762 -0.063 0.000 1.432 411 H HN 0.027 nan 8.280 nan 0.000 0.592 412 T N -0.934 113.668 114.554 0.079 0.000 2.949 412 T HA 0.179 4.530 4.350 0.001 0.000 0.287 412 T C 1.281 176.054 174.700 0.121 0.000 1.034 412 T CA -1.132 61.019 62.100 0.084 0.000 1.018 412 T CB 2.239 71.144 68.868 0.061 0.000 1.135 412 T HN 0.555 nan 8.240 nan 0.000 0.532 413 K N 0.225 120.685 120.400 0.100 0.000 2.147 413 K HA -0.134 4.187 4.320 0.001 0.000 0.205 413 K C 1.818 178.490 176.600 0.120 0.000 1.049 413 K CA 1.701 58.050 56.287 0.104 0.000 0.936 413 K CB -0.210 32.337 32.500 0.078 0.000 0.722 413 K HN 0.682 nan 8.250 nan 0.000 0.446 414 E N 0.673 120.942 120.200 0.114 0.000 2.107 414 E HA -0.133 4.218 4.350 0.001 0.000 0.191 414 E C 1.584 178.291 176.600 0.179 0.000 0.982 414 E CA 1.301 57.778 56.400 0.127 0.000 0.809 414 E CB -0.056 29.702 29.700 0.098 0.000 0.756 414 E HN 0.336 nan 8.360 nan 0.000 0.459 415 D N 0.252 120.764 120.400 0.187 0.000 2.104 415 D HA -0.156 4.485 4.640 0.001 0.000 0.194 415 D C 1.737 178.237 176.300 0.333 0.000 0.994 415 D CA 0.872 55.023 54.000 0.252 0.000 0.830 415 D CB -0.076 40.833 40.800 0.181 0.000 0.959 415 D HN 0.126 nan 8.370 nan 0.000 0.452 416 I N 1.160 121.902 120.570 0.287 0.000 2.315 416 I HA -0.153 4.018 4.170 0.001 0.000 0.248 416 I C 2.188 178.429 176.117 0.206 0.000 1.117 416 I CA 0.955 62.421 61.300 0.277 0.000 1.404 416 I CB -1.060 37.062 38.000 0.203 0.000 1.071 416 I HN 0.077 nan 8.210 nan 0.000 0.419 417 E N -0.395 119.912 120.200 0.178 0.000 2.106 417 E HA -0.251 4.099 4.350 0.001 0.000 0.192 417 E C 2.185 178.869 176.600 0.140 0.000 0.984 417 E CA 0.998 57.478 56.400 0.133 0.000 0.806 417 E CB -0.258 29.512 29.700 0.116 0.000 0.750 417 E HN 0.475 nan 8.360 nan 0.000 0.458 418 Y N 1.629 121.985 120.300 0.094 0.000 2.181 418 Y HA -0.233 4.318 4.550 0.001 0.000 0.288 418 Y C 2.333 178.290 175.900 0.094 0.000 1.146 418 Y CA 1.857 60.005 58.100 0.079 0.000 1.164 418 Y CB -0.460 38.044 38.460 0.074 0.000 0.982 418 Y HN -0.080 nan 8.280 nan 0.000 0.515 419 T N 1.346 115.982 114.554 0.136 0.000 2.665 419 T HA -0.243 4.108 4.350 0.001 0.000 0.268 419 T C 1.968 176.651 174.700 -0.028 0.000 1.035 419 T CA 2.229 64.390 62.100 0.101 0.000 1.151 419 T CB -0.538 68.525 68.868 0.326 0.000 0.862 419 T HN 0.365 nan 8.240 nan 0.000 0.438 420 I N 0.953 121.522 120.570 -0.001 0.000 2.127 420 I HA -0.178 3.993 4.170 0.001 0.000 0.241 420 I C 2.758 178.819 176.117 -0.095 0.000 1.075 420 I CA 1.182 62.462 61.300 -0.034 0.000 1.334 420 I CB -0.388 37.613 38.000 0.002 0.000 1.040 420 I HN 0.137 nan 8.210 nan 0.000 0.405 421 E N 1.010 121.133 120.200 -0.128 0.000 2.086 421 E HA -0.284 4.066 4.350 0.001 0.000 0.200 421 E C 2.313 178.768 176.600 -0.243 0.000 1.012 421 E CA 1.782 58.083 56.400 -0.166 0.000 0.812 421 E CB -0.581 29.009 29.700 -0.184 0.000 0.743 421 E HN 0.561 nan 8.360 nan 0.000 0.453 422 A N 0.992 123.568 122.820 -0.406 0.000 1.902 422 A HA -0.137 4.184 4.320 0.001 0.000 0.217 422 A C 2.675 180.119 177.584 -0.234 0.000 1.181 422 A CA 1.571 53.389 52.037 -0.365 0.000 0.623 422 A CB -0.723 18.011 19.000 -0.443 0.000 0.818 422 A HN 0.146 nan 8.150 nan 0.000 0.443 423 V N 0.029 119.823 119.914 -0.201 0.000 2.332 423 V HA -0.221 3.900 4.120 0.001 0.000 0.248 423 V C 2.805 178.666 176.094 -0.388 0.000 1.055 423 V CA 2.000 64.137 62.300 -0.272 0.000 1.038 423 V CB -1.452 30.207 31.823 -0.273 0.000 0.651 423 V HN 0.630 nan 8.190 nan 0.000 0.450 424 G N -0.387 108.298 108.800 -0.192 0.000 2.440 424 G HA2 -0.255 3.706 3.960 0.001 0.000 0.218 424 G HA3 -0.255 3.706 3.960 0.001 0.000 0.218 424 G C 1.760 176.597 174.900 -0.105 0.000 1.154 424 G CA 0.749 45.839 45.100 -0.017 0.000 0.767 424 G HN 0.435 nan 8.290 nan 0.000 0.552 425 R N 0.354 120.785 120.500 -0.114 0.000 2.092 425 R HA 0.097 4.438 4.340 0.001 0.000 0.231 425 R C 3.038 179.274 176.300 -0.106 0.000 1.119 425 R CA 0.935 56.968 56.100 -0.112 0.000 0.970 425 R CB -0.316 29.927 30.300 -0.094 0.000 0.864 425 R HN 0.357 nan 8.270 nan 0.000 0.440 426 A N 0.978 123.738 122.820 -0.099 0.000 1.877 426 A HA -0.160 4.161 4.320 0.001 0.000 0.216 426 A C 1.800 179.493 177.584 0.181 0.000 1.186 426 A CA 1.227 53.263 52.037 -0.001 0.000 0.620 426 A CB -0.517 18.470 19.000 -0.022 0.000 0.822 426 A HN 0.156 nan 8.150 nan 0.000 0.443 427 F N 0.094 120.057 119.950 0.021 0.000 2.186 427 F HA -0.013 4.515 4.527 0.001 0.000 0.299 427 F C 2.835 178.492 175.800 -0.238 0.000 1.090 427 F CA 0.151 58.134 58.000 -0.028 0.000 1.307 427 F CB -1.230 37.782 39.000 0.019 0.000 1.019 427 F HN 0.288 nan 8.300 nan 0.000 0.489 428 A N 0.094 122.692 122.820 -0.371 0.000 1.908 428 A HA -0.093 4.228 4.320 0.001 0.000 0.218 428 A C 2.496 180.035 177.584 -0.075 0.000 1.181 428 A CA 2.022 53.837 52.037 -0.370 0.000 0.627 428 A CB -1.188 17.606 19.000 -0.344 0.000 0.818 428 A HN 0.282 nan 8.150 nan 0.000 0.445 429 A N -0.321 122.479 122.820 -0.034 0.000 1.898 429 A HA 0.018 4.339 4.320 0.001 0.000 0.216 429 A C 2.159 179.759 177.584 0.027 0.000 1.181 429 A CA 1.361 53.399 52.037 0.001 0.000 0.620 429 A CB -0.586 18.412 19.000 -0.002 0.000 0.819 429 A HN 0.470 nan 8.150 nan 0.000 0.442 430 L N -0.641 120.621 121.223 0.065 0.000 2.012 430 L HA -0.243 4.097 4.340 0.001 0.000 0.210 430 L C 3.108 180.001 176.870 0.038 0.000 1.073 430 L CA 1.213 56.089 54.840 0.060 0.000 0.748 430 L CB -0.658 41.463 42.059 0.104 0.000 0.891 430 L HN 0.444 nan 8.230 nan 0.000 0.431 431 A N -0.358 122.490 122.820 0.046 0.000 1.940 431 A HA -0.230 4.091 4.320 0.001 0.000 0.219 431 A C 1.811 179.418 177.584 0.037 0.000 1.176 431 A CA 2.014 54.079 52.037 0.048 0.000 0.631 431 A CB -0.461 18.591 19.000 0.088 0.000 0.814 431 A HN 0.376 nan 8.150 nan 0.000 0.446 432 D N -1.015 119.404 120.400 0.031 0.000 2.349 432 D HA 0.006 4.647 4.640 0.001 0.000 0.224 432 D C 1.151 177.462 176.300 0.018 0.000 1.029 432 D CA 0.604 54.619 54.000 0.025 0.000 0.879 432 D CB -0.214 40.599 40.800 0.022 0.000 0.906 432 D HN 0.657 nan 8.370 nan 0.000 0.528 433 N N -0.825 117.885 118.700 0.015 0.000 2.407 433 N HA 0.026 4.766 4.740 0.001 0.000 0.182 433 N C 0.425 175.940 175.510 0.008 0.000 1.079 433 N CA 0.286 53.342 53.050 0.010 0.000 0.882 433 N CB 0.822 39.313 38.487 0.007 0.000 1.106 433 N HN -0.185 nan 8.380 nan 0.000 0.461 434 K N 0.000 120.405 120.400 0.009 0.000 2.780 434 K HA 0.000 4.321 4.320 0.001 0.000 0.191 434 K CA 0.000 56.291 56.287 0.006 0.000 0.838 434 K CB 0.000 32.501 32.500 0.002 0.000 1.064 434 K HN 0.000 nan 8.250 nan 0.000 0.543