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 3hr9_1_A DATA FIRST_RESID 3 DATA SEQUENCE SAKDFSGAEL YTLEEVQYGK FEARMKMAAA SGTVSSMILY QNGSEIADGR DATA SEQUENCE PWVEVDIEVL GKNPGSFQSN IITGKAGAQK TSEKHHAVSP AADQAFHTYG DATA SEQUENCE LEWTPNYVRW TVDGQEVRKT EGGQVSNLTG TQGLRFNLWS SESAAWVGQF DATA SEQUENCE DESKLPLFQF INWVKVYKYT PGQGEGGSDF TLDWTDNFDT FDGSRWGKGD DATA SEQUENCE WTFDGNRVDL TDKNIYSRDG MLILALTRKG QESFNGQVPR D 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.595 174.600 -0.008 0.000 1.055 3 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 3 S CB 0.000 63.204 63.200 0.007 0.000 0.593 4 A N 0.957 123.776 122.820 -0.002 0.000 2.238 4 A HA 0.377 4.698 4.320 0.002 0.000 0.210 4 A C 0.550 178.131 177.584 -0.006 0.000 1.179 4 A CA 0.514 52.550 52.037 -0.003 0.000 0.827 4 A CB -0.176 18.827 19.000 0.006 0.000 0.856 4 A HN 0.374 nan 8.150 nan 0.000 0.488 5 K N 0.156 120.552 120.400 -0.007 0.000 2.109 5 K HA 0.259 4.581 4.320 0.002 0.000 0.243 5 K C -0.549 176.029 176.600 -0.037 0.000 1.006 5 K CA -0.461 55.829 56.287 0.005 0.000 0.917 5 K CB 0.572 33.087 32.500 0.025 0.000 1.081 5 K HN 0.061 nan 8.250 nan 0.000 0.468 6 D N 0.219 120.585 120.400 -0.057 0.000 2.350 6 D HA 0.089 4.730 4.640 0.002 0.000 0.213 6 D C -0.305 175.586 176.300 -0.682 0.000 1.031 6 D CA 0.771 54.580 54.000 -0.319 0.000 0.861 6 D CB 0.229 40.815 40.800 -0.357 0.000 0.926 6 D HN 0.185 nan 8.370 nan 0.000 0.520 7 F N 0.006 119.968 119.950 0.020 0.000 2.603 7 F HA 0.337 4.865 4.527 0.002 0.000 0.317 7 F C 0.145 175.942 175.800 -0.005 0.000 1.066 7 F CA -0.919 57.100 58.000 0.030 0.000 0.941 7 F CB 1.898 40.932 39.000 0.057 0.000 1.291 7 F HN -0.470 nan 8.300 nan 0.000 0.472 8 S N 0.404 116.208 115.700 0.173 0.000 2.478 8 S HA 0.753 5.224 4.470 0.002 0.000 0.312 8 S C 0.085 174.727 174.600 0.070 0.000 1.094 8 S CA -0.723 57.522 58.200 0.076 0.000 1.081 8 S CB 1.483 64.708 63.200 0.043 0.000 1.007 8 S HN 0.931 nan 8.310 nan 0.000 0.475 9 G N 1.350 110.161 108.800 0.018 0.000 3.119 9 G HA2 0.893 4.855 3.960 0.002 0.000 0.206 9 G HA3 0.893 4.855 3.960 0.002 0.000 0.206 9 G C -1.192 173.684 174.900 -0.039 0.000 1.313 9 G CA -0.666 44.441 45.100 0.012 0.000 1.010 9 G HN 0.989 nan 8.290 nan 0.000 0.578 10 A N -0.992 121.807 122.820 -0.035 0.000 2.594 10 A HA 0.772 5.093 4.320 0.002 0.000 0.295 10 A C -1.324 176.229 177.584 -0.052 0.000 1.071 10 A CA -0.425 51.566 52.037 -0.077 0.000 0.685 10 A CB 1.937 20.901 19.000 -0.060 0.000 1.285 10 A HN 0.723 nan 8.150 nan 0.000 0.405 11 E N 0.871 121.021 120.200 -0.083 0.000 2.274 11 E HA 0.513 4.865 4.350 0.002 0.000 0.269 11 E C -2.069 174.622 176.600 0.152 0.000 0.891 11 E CA -0.572 55.842 56.400 0.023 0.000 0.784 11 E CB 1.583 31.234 29.700 -0.082 0.000 1.225 11 E HN 0.677 nan 8.360 nan 0.000 0.412 12 L N 6.063 127.432 121.223 0.243 0.000 2.282 12 L HA 0.539 4.880 4.340 0.002 0.000 0.288 12 L C -1.604 175.622 176.870 0.594 0.000 1.033 12 L CA -0.381 54.642 54.840 0.305 0.000 0.807 12 L CB 0.564 42.674 42.059 0.086 0.000 1.209 12 L HN 0.512 nan 8.230 nan 0.000 0.423 13 Y N 1.009 121.667 120.300 0.597 0.000 2.534 13 Y HA 0.727 5.278 4.550 0.002 0.000 0.345 13 Y C -0.237 176.049 175.900 0.644 0.000 1.031 13 Y CA -1.075 57.381 58.100 0.594 0.000 1.022 13 Y CB 0.480 39.183 38.460 0.405 0.000 1.292 13 Y HN 0.684 nan 8.280 nan 0.000 0.459 14 T N 1.040 115.903 114.554 0.516 0.000 2.919 14 T HA 0.250 4.601 4.350 0.002 0.000 0.302 14 T C 0.903 175.707 174.700 0.173 0.000 1.031 14 T CA -0.592 61.547 62.100 0.066 0.000 1.127 14 T CB 0.853 69.724 68.868 0.003 0.000 0.952 14 T HN 0.873 nan 8.240 nan 0.000 0.540 15 L N 0.235 121.449 121.223 -0.014 0.000 2.093 15 L HA 0.059 4.401 4.340 0.002 0.000 0.208 15 L C 1.461 178.387 176.870 0.093 0.000 1.085 15 L CA 1.014 55.905 54.840 0.086 0.000 0.755 15 L CB -0.239 41.807 42.059 -0.020 0.000 0.904 15 L HN 0.684 nan 8.230 nan 0.000 0.435 16 E N 0.674 120.891 120.200 0.027 0.000 2.283 16 E HA 0.300 4.651 4.350 0.002 0.000 0.271 16 E C -0.552 176.115 176.600 0.111 0.000 1.031 16 E CA -0.112 56.320 56.400 0.053 0.000 0.868 16 E CB 1.394 31.107 29.700 0.023 0.000 1.094 16 E HN 0.199 nan 8.360 nan 0.000 0.401 17 E N 0.389 120.651 120.200 0.103 0.000 2.235 17 E HA 0.520 4.872 4.350 0.002 0.000 0.265 17 E C -0.507 176.179 176.600 0.143 0.000 0.940 17 E CA -0.971 55.504 56.400 0.124 0.000 0.819 17 E CB 2.269 32.014 29.700 0.075 0.000 1.206 17 E HN 0.304 nan 8.360 nan 0.000 0.409 18 V N -1.351 118.685 119.914 0.204 0.000 3.130 18 V HA 0.444 4.566 4.120 0.002 0.000 0.310 18 V C -0.945 175.226 176.094 0.129 0.000 1.158 18 V CA -1.016 61.394 62.300 0.182 0.000 1.029 18 V CB 1.894 33.875 31.823 0.264 0.000 1.057 18 V HN 0.695 nan 8.190 nan 0.000 0.436 19 Q N 1.847 121.590 119.800 -0.095 0.000 2.372 19 Q HA 0.558 4.899 4.340 0.002 0.000 0.259 19 Q C -1.531 174.006 176.000 -0.772 0.000 0.993 19 Q CA -0.417 55.044 55.803 -0.569 0.000 0.854 19 Q CB 0.577 28.980 28.738 -0.558 0.000 1.231 19 Q HN 0.898 nan 8.270 nan 0.000 0.462 20 Y N 0.453 120.064 120.300 -1.149 0.000 2.506 20 Y HA -0.230 4.322 4.550 0.002 0.000 0.020 20 Y C 0.426 176.264 175.900 -0.103 0.000 1.702 20 Y CA 0.296 57.817 58.100 -0.965 0.000 1.419 20 Y CB -1.060 36.869 38.460 -0.884 0.000 2.065 20 Y HN 0.941 nan 8.280 nan 0.000 0.254 21 G N 0.703 109.661 108.800 0.262 0.000 2.359 21 G HA2 0.389 4.350 3.960 0.002 0.000 0.293 21 G HA3 0.389 4.350 3.960 0.002 0.000 0.293 21 G C -2.181 172.525 174.900 -0.323 0.000 1.300 21 G CA -0.582 44.567 45.100 0.081 0.000 0.888 21 G HN 0.695 nan 8.290 nan 0.000 0.541 22 K N -0.604 119.261 120.400 -0.891 0.000 2.316 22 K HA 0.799 5.121 4.320 0.002 0.000 0.251 22 K C -1.653 174.414 176.600 -0.889 0.000 0.934 22 K CA -0.866 54.835 56.287 -0.978 0.000 0.802 22 K CB 1.306 32.898 32.500 -1.514 0.000 1.171 22 K HN 0.342 nan 8.250 nan 0.000 0.426 23 F N 1.853 121.776 119.950 -0.045 0.000 2.557 23 F HA 0.384 4.912 4.527 0.001 0.000 0.316 23 F C -0.474 175.420 175.800 0.157 0.000 1.141 23 F CA -0.680 57.379 58.000 0.100 0.000 0.922 23 F CB 2.197 41.252 39.000 0.092 0.000 1.194 23 F HN 0.425 nan 8.300 nan 0.000 0.443 24 E N 1.807 122.254 120.200 0.411 0.000 2.248 24 E HA 0.839 5.190 4.350 0.002 0.000 0.267 24 E C -1.243 175.619 176.600 0.438 0.000 0.877 24 E CA -1.250 55.398 56.400 0.413 0.000 0.759 24 E CB 2.668 32.671 29.700 0.506 0.000 1.182 24 E HN 0.651 nan 8.360 nan 0.000 0.418 25 A N 2.538 125.537 122.820 0.299 0.000 2.398 25 A HA 0.587 4.908 4.320 0.002 0.000 0.301 25 A C -0.956 176.548 177.584 -0.135 0.000 1.041 25 A CA -0.753 51.376 52.037 0.153 0.000 0.711 25 A CB 1.311 20.539 19.000 0.380 0.000 1.240 25 A HN 0.468 nan 8.150 nan 0.000 0.420 26 R N 2.623 122.742 120.500 -0.635 0.000 2.196 26 R HA 0.719 5.060 4.340 0.002 0.000 0.340 26 R C -0.738 175.518 176.300 -0.074 0.000 1.043 26 R CA 0.320 56.032 56.100 -0.647 0.000 0.883 26 R CB -0.196 29.082 30.300 -1.703 0.000 1.078 26 R HN 0.752 nan 8.270 nan 0.000 0.462 27 M N 2.919 122.651 119.600 0.221 0.000 2.569 27 M HA 0.384 4.866 4.480 0.002 0.000 0.279 27 M C -1.042 175.267 176.300 0.015 0.000 1.253 27 M CA -0.992 54.433 55.300 0.208 0.000 0.867 27 M CB 2.760 35.406 32.600 0.077 0.000 1.727 27 M HN 0.301 nan 8.290 nan 0.000 0.467 28 K N 2.248 122.412 120.400 -0.392 0.000 2.394 28 K HA 0.579 4.901 4.320 0.002 0.000 0.260 28 K C -1.184 175.341 176.600 -0.126 0.000 0.967 28 K CA -0.565 55.420 56.287 -0.503 0.000 0.855 28 K CB 1.166 33.029 32.500 -1.061 0.000 1.101 28 K HN 0.612 nan 8.250 nan 0.000 0.433 29 M N 2.191 121.768 119.600 -0.037 0.000 2.283 29 M HA 0.399 4.880 4.480 0.002 0.000 0.314 29 M C 0.213 176.497 176.300 -0.027 0.000 1.153 29 M CA -0.601 54.672 55.300 -0.043 0.000 1.084 29 M CB 0.958 33.528 32.600 -0.050 0.000 1.468 29 M HN 0.699 nan 8.290 nan 0.000 0.474 30 A N 1.102 123.885 122.820 -0.060 0.000 2.303 30 A HA 0.878 5.199 4.320 0.002 0.000 0.317 30 A C -0.663 176.879 177.584 -0.071 0.000 1.149 30 A CA -0.397 51.604 52.037 -0.060 0.000 0.822 30 A CB 0.767 19.703 19.000 -0.107 0.000 1.131 30 A HN 0.966 nan 8.150 nan 0.000 0.493 31 A N 0.356 123.141 122.820 -0.058 0.000 2.532 31 A HA 0.817 5.138 4.320 0.002 0.000 0.296 31 A C -0.596 176.952 177.584 -0.059 0.000 1.058 31 A CA 0.271 52.266 52.037 -0.071 0.000 0.729 31 A CB 0.737 19.704 19.000 -0.055 0.000 1.285 31 A HN 2.628 nan 8.150 nan 0.000 0.396 32 A N 0.733 123.512 122.820 -0.068 0.000 2.612 32 A HA 0.814 5.135 4.320 0.002 0.000 0.293 32 A C 0.001 177.555 177.584 -0.050 0.000 1.075 32 A CA 0.158 52.161 52.037 -0.055 0.000 0.680 32 A CB 0.835 19.802 19.000 -0.055 0.000 1.279 32 A HN 2.064 nan 8.150 nan 0.000 0.411 33 S N -0.173 115.498 115.700 -0.049 0.000 2.575 33 S HA 0.398 4.869 4.470 0.002 0.000 0.295 33 S C 1.486 176.111 174.600 0.040 0.000 1.267 33 S CA 2.062 60.239 58.200 -0.038 0.000 1.074 33 S CB -0.194 62.981 63.200 -0.041 0.000 0.829 33 S HN 2.622 nan 8.310 nan 0.000 0.497 34 G N 2.993 111.780 108.800 -0.021 0.000 2.213 34 G HA2 -0.230 3.732 3.960 0.002 0.000 0.226 34 G HA3 -0.230 3.732 3.960 0.002 0.000 0.226 34 G C 0.243 174.999 174.900 -0.240 0.000 0.992 34 G CA 0.344 45.432 45.100 -0.020 0.000 0.632 34 G HN 1.359 nan 8.290 nan 0.000 0.511 35 T N -1.549 112.868 114.554 -0.228 0.000 2.927 35 T HA 0.747 5.098 4.350 0.002 0.000 0.281 35 T C -0.301 174.079 174.700 -0.534 0.000 0.998 35 T CA -0.289 61.595 62.100 -0.360 0.000 1.019 35 T CB 2.756 71.503 68.868 -0.201 0.000 1.061 35 T HN 0.935 nan 8.240 nan 0.000 0.518 36 V N 1.497 121.005 119.914 -0.677 0.000 2.577 36 V HA 0.687 4.809 4.120 0.002 0.000 0.303 36 V C -0.313 175.520 176.094 -0.436 0.000 1.042 36 V CA -0.816 61.028 62.300 -0.760 0.000 0.872 36 V CB 1.741 32.710 31.823 -1.423 0.000 0.998 36 V HN 1.099 nan 8.190 nan 0.000 0.423 37 S N 3.287 118.844 115.700 -0.238 0.000 2.647 37 S HA 0.843 5.314 4.470 0.002 0.000 0.300 37 S C -0.546 174.020 174.600 -0.058 0.000 1.129 37 S CA -0.299 57.837 58.200 -0.107 0.000 1.029 37 S CB 1.303 64.431 63.200 -0.121 0.000 1.007 37 S HN 0.847 nan 8.310 nan 0.000 0.484 38 S N 4.260 119.983 115.700 0.037 0.000 2.697 38 S HA 0.706 5.177 4.470 0.002 0.000 0.289 38 S C -1.114 173.533 174.600 0.079 0.000 1.149 38 S CA -0.910 57.319 58.200 0.049 0.000 0.850 38 S CB 1.727 65.021 63.200 0.156 0.000 1.151 38 S HN 0.851 nan 8.310 nan 0.000 0.491 39 M N 2.550 122.142 119.600 -0.013 0.000 2.213 39 M HA 0.686 5.167 4.480 0.002 0.000 0.286 39 M C -1.967 174.241 176.300 -0.153 0.000 1.008 39 M CA -0.673 54.547 55.300 -0.133 0.000 0.937 39 M CB 0.938 33.536 32.600 -0.003 0.000 1.600 39 M HN 0.907 nan 8.290 nan 0.000 0.450 40 I N 1.366 121.784 120.570 -0.252 0.000 3.095 40 I HA 0.673 4.845 4.170 0.002 0.000 0.310 40 I C -2.203 173.787 176.117 -0.212 0.000 1.196 40 I CA -1.184 60.035 61.300 -0.134 0.000 0.985 40 I CB 2.238 40.233 38.000 -0.008 0.000 1.250 40 I HN 0.576 nan 8.210 nan 0.000 0.446 41 L N 3.457 124.563 121.223 -0.196 0.000 2.329 41 L HA 0.592 4.933 4.340 0.002 0.000 0.279 41 L C -1.351 175.462 176.870 -0.096 0.000 1.014 41 L CA -0.450 54.221 54.840 -0.282 0.000 0.814 41 L CB 1.334 43.102 42.059 -0.484 0.000 1.257 41 L HN 0.649 nan 8.230 nan 0.000 0.424 42 Y N 2.298 122.463 120.300 -0.226 0.000 2.401 42 Y HA 0.344 4.896 4.550 0.002 0.000 0.330 42 Y C -0.473 175.303 175.900 -0.206 0.000 1.071 42 Y CA -0.793 57.190 58.100 -0.195 0.000 1.049 42 Y CB 1.596 39.969 38.460 -0.144 0.000 1.239 42 Y HN 0.666 nan 8.280 nan 0.000 0.437 43 Q N 5.769 125.114 119.800 -0.758 0.000 2.361 43 Q HA 0.201 4.542 4.340 0.002 0.000 0.250 43 Q C -0.420 175.075 176.000 -0.841 0.000 1.023 43 Q CA -0.178 55.261 55.803 -0.606 0.000 0.915 43 Q CB 0.336 28.771 28.738 -0.504 0.000 1.238 43 Q HN 0.797 nan 8.270 nan 0.000 0.451 44 N N 2.692 121.134 118.700 -0.429 0.000 2.412 44 N HA 0.020 4.762 4.740 0.002 0.000 0.258 44 N C 0.536 175.820 175.510 -0.378 0.000 1.236 44 N CA 1.065 53.928 53.050 -0.312 0.000 0.882 44 N CB 0.234 38.630 38.487 -0.153 0.000 1.066 44 N HN 0.956 nan 8.380 nan 0.000 0.465 45 G N 1.329 109.903 108.800 -0.378 0.000 2.194 45 G HA2 -0.279 3.683 3.960 0.002 0.000 0.236 45 G HA3 -0.279 3.683 3.960 0.002 0.000 0.236 45 G C 0.983 175.597 174.900 -0.477 0.000 0.987 45 G CA 0.306 45.191 45.100 -0.358 0.000 0.635 45 G HN 0.575 nan 8.290 nan 0.000 0.520 46 S N 1.049 116.285 115.700 -0.772 0.000 2.402 46 S HA -0.144 4.327 4.470 0.002 0.000 0.233 46 S C 2.153 176.134 174.600 -1.031 0.000 1.030 46 S CA 1.885 59.462 58.200 -1.037 0.000 1.003 46 S CB -0.205 61.879 63.200 -1.859 0.000 0.813 46 S HN 0.875 nan 8.310 nan 0.000 0.477 47 E N 1.316 120.995 120.200 -0.867 0.000 2.418 47 E HA -0.049 4.302 4.350 0.002 0.000 0.197 47 E C 0.336 176.819 176.600 -0.195 0.000 1.026 47 E CA 0.252 56.337 56.400 -0.525 0.000 0.862 47 E CB -0.432 29.076 29.700 -0.320 0.000 0.799 47 E HN 0.479 nan 8.360 nan 0.000 0.518 48 I N 2.072 122.512 120.570 -0.216 0.000 2.452 48 I HA 0.051 4.222 4.170 0.002 0.000 0.287 48 I C 0.604 176.685 176.117 -0.060 0.000 1.079 48 I CA -0.124 61.103 61.300 -0.121 0.000 1.387 48 I CB 1.094 39.013 38.000 -0.136 0.000 1.404 48 I HN 0.011 nan 8.210 nan 0.000 0.522 49 A N 5.263 128.073 122.820 -0.017 0.000 3.135 49 A HA 0.109 4.431 4.320 0.002 0.000 0.253 49 A C 0.677 178.258 177.584 -0.004 0.000 1.638 49 A CA -0.361 51.683 52.037 0.011 0.000 1.295 49 A CB -0.779 18.239 19.000 0.030 0.000 1.106 49 A HN 0.801 nan 8.150 nan 0.000 0.648 50 D N -1.446 118.942 120.400 -0.021 0.000 2.395 50 D HA 0.282 4.924 4.640 0.002 0.000 0.213 50 D C 1.043 177.333 176.300 -0.016 0.000 1.110 50 D CA 0.612 54.599 54.000 -0.022 0.000 0.835 50 D CB -0.027 40.752 40.800 -0.035 0.000 0.965 50 D HN 0.705 nan 8.370 nan 0.000 0.505 51 G N 1.065 109.860 108.800 -0.008 0.000 2.218 51 G HA2 -0.262 3.699 3.960 0.002 0.000 0.216 51 G HA3 -0.262 3.699 3.960 0.002 0.000 0.216 51 G C 0.400 175.296 174.900 -0.006 0.000 0.994 51 G CA -0.071 45.027 45.100 -0.003 0.000 0.637 51 G HN 0.636 nan 8.290 nan 0.000 0.505 52 R N 1.306 121.792 120.500 -0.024 0.000 2.679 52 R HA 0.488 4.829 4.340 0.002 0.000 0.269 52 R C -2.238 174.050 176.300 -0.020 0.000 1.076 52 R CA -0.718 55.359 56.100 -0.037 0.000 1.160 52 R CB 0.140 30.395 30.300 -0.076 0.000 1.054 52 R HN 0.236 nan 8.270 nan 0.000 0.507 53 P HA 0.014 nan 4.420 nan 0.000 0.274 53 P C -0.918 176.390 177.300 0.013 0.000 1.237 53 P CA -0.416 62.695 63.100 0.017 0.000 0.793 53 P CB 0.577 32.281 31.700 0.006 0.000 0.977 54 W N 2.668 123.901 121.300 -0.112 0.000 2.469 54 W HA 0.440 5.101 4.660 0.002 0.000 0.320 54 W C -1.814 174.605 176.519 -0.167 0.000 1.086 54 W CA -0.427 56.828 57.345 -0.151 0.000 1.211 54 W CB 1.545 30.939 29.460 -0.109 0.000 1.298 54 W HN 0.009 nan 8.180 nan 0.000 0.525 55 V N 5.588 125.474 119.914 -0.047 0.000 2.488 55 V HA 0.318 4.439 4.120 0.002 0.000 0.293 55 V C -0.689 175.318 176.094 -0.146 0.000 1.027 55 V CA -0.671 61.576 62.300 -0.089 0.000 0.862 55 V CB 1.635 33.330 31.823 -0.213 0.000 1.008 55 V HN 0.558 nan 8.190 nan 0.000 0.428 56 E N 3.695 123.904 120.200 0.016 0.000 2.378 56 E HA 0.710 5.061 4.350 0.002 0.000 0.283 56 E C -2.287 174.310 176.600 -0.004 0.000 0.979 56 E CA -0.495 55.938 56.400 0.056 0.000 0.795 56 E CB 2.725 32.688 29.700 0.437 0.000 1.221 56 E HN 0.366 nan 8.360 nan 0.000 0.428 57 V N 3.406 123.283 119.914 -0.063 0.000 2.638 57 V HA 0.470 4.591 4.120 0.002 0.000 0.306 57 V C -0.970 175.168 176.094 0.073 0.000 1.052 57 V CA -0.804 61.477 62.300 -0.031 0.000 0.885 57 V CB 1.918 33.580 31.823 -0.269 0.000 0.999 57 V HN 0.650 nan 8.190 nan 0.000 0.424 58 D N 4.040 124.599 120.400 0.265 0.000 2.433 58 D HA 0.643 5.284 4.640 0.002 0.000 0.236 58 D C -0.803 175.767 176.300 0.449 0.000 1.026 58 D CA -0.278 53.897 54.000 0.291 0.000 0.884 58 D CB 3.194 44.166 40.800 0.288 0.000 1.384 58 D HN 0.317 nan 8.370 nan 0.000 0.477 59 I N 1.300 122.033 120.570 0.271 0.000 2.439 59 I HA 0.195 4.366 4.170 0.002 0.000 0.285 59 I C -0.590 175.600 176.117 0.121 0.000 1.021 59 I CA -0.381 61.040 61.300 0.201 0.000 1.091 59 I CB 1.580 39.507 38.000 -0.122 0.000 1.242 59 I HN 0.083 nan 8.210 nan 0.000 0.439 60 E N 5.552 125.889 120.200 0.228 0.000 2.265 60 E HA 0.349 4.701 4.350 0.002 0.000 0.262 60 E C -1.197 175.449 176.600 0.076 0.000 0.889 60 E CA -0.641 55.829 56.400 0.116 0.000 0.789 60 E CB 3.065 32.864 29.700 0.166 0.000 1.221 60 E HN 0.198 nan 8.360 nan 0.000 0.414 61 V N 5.036 124.935 119.914 -0.025 0.000 2.427 61 V HA 0.156 4.278 4.120 0.002 0.000 0.268 61 V C 0.048 176.027 176.094 -0.192 0.000 1.046 61 V CA -0.259 62.022 62.300 -0.032 0.000 0.970 61 V CB 0.246 32.045 31.823 -0.040 0.000 1.001 61 V HN 0.536 nan 8.190 nan 0.000 0.476 62 L N 4.892 125.976 121.223 -0.233 0.000 2.265 62 L HA 0.381 4.722 4.340 0.002 0.000 0.288 62 L C 1.797 178.501 176.870 -0.277 0.000 1.058 62 L CA -0.124 54.463 54.840 -0.423 0.000 0.809 62 L CB 0.800 42.559 42.059 -0.500 0.000 1.179 62 L HN 0.748 nan 8.230 nan 0.000 0.429 63 G N 3.545 112.172 108.800 -0.288 0.000 2.547 63 G HA2 -0.324 3.637 3.960 0.002 0.000 0.221 63 G HA3 -0.324 3.637 3.960 0.002 0.000 0.221 63 G C 1.440 176.262 174.900 -0.129 0.000 1.140 63 G CA 1.213 46.203 45.100 -0.183 0.000 0.760 63 G HN 0.863 nan 8.290 nan 0.000 0.583 64 K N -0.244 120.073 120.400 -0.139 0.000 2.362 64 K HA 0.021 4.342 4.320 0.002 0.000 0.200 64 K C 0.380 176.926 176.600 -0.089 0.000 1.046 64 K CA 1.063 57.290 56.287 -0.100 0.000 0.952 64 K CB -0.061 32.380 32.500 -0.099 0.000 0.753 64 K HN 0.340 nan 8.250 nan 0.000 0.466 65 N N 1.812 120.453 118.700 -0.099 0.000 2.844 65 N HA 0.140 4.881 4.740 0.002 0.000 0.268 65 N C -2.301 173.184 175.510 -0.040 0.000 1.574 65 N CA -1.514 51.492 53.050 -0.073 0.000 0.838 65 N CB 1.620 40.051 38.487 -0.092 0.000 1.177 65 N HN 0.041 nan 8.380 nan 0.000 0.495 66 P HA -0.098 nan 4.420 nan 0.000 0.222 66 P C 1.174 178.500 177.300 0.044 0.000 1.147 66 P CA 0.961 64.065 63.100 0.007 0.000 0.790 66 P CB 0.252 31.954 31.700 0.004 0.000 0.780 67 G N -0.442 108.376 108.800 0.030 0.000 3.210 67 G HA2 0.177 4.138 3.960 0.002 0.000 0.220 67 G HA3 0.177 4.138 3.960 0.002 0.000 0.220 67 G C 0.246 175.176 174.900 0.050 0.000 1.200 67 G CA 0.257 45.383 45.100 0.044 0.000 0.834 67 G HN 0.513 nan 8.290 nan 0.000 0.524 68 S N -0.888 114.853 115.700 0.069 0.000 2.636 68 S HA 0.762 5.234 4.470 0.002 0.000 0.268 68 S C -1.101 173.605 174.600 0.177 0.000 1.159 68 S CA -1.119 57.126 58.200 0.076 0.000 0.815 68 S CB 1.696 64.889 63.200 -0.012 0.000 1.130 68 S HN 0.781 nan 8.310 nan 0.000 0.471 69 F N -0.547 119.464 119.950 0.103 0.000 2.613 69 F HA 0.767 5.294 4.527 0.001 0.000 0.314 69 F C -0.773 175.076 175.800 0.083 0.000 1.075 69 F CA -0.916 57.137 58.000 0.089 0.000 0.945 69 F CB 1.684 40.754 39.000 0.116 0.000 1.310 69 F HN 0.837 nan 8.300 nan 0.000 0.467 70 Q N 2.494 122.410 119.800 0.194 0.000 2.271 70 Q HA 0.565 4.906 4.340 0.002 0.000 0.258 70 Q C -0.926 175.188 176.000 0.191 0.000 0.936 70 Q CA -0.708 55.037 55.803 -0.096 0.000 0.909 70 Q CB 1.615 30.325 28.738 -0.047 0.000 1.253 70 Q HN 0.956 nan 8.270 nan 0.000 0.440 71 S N 3.278 118.963 115.700 -0.025 0.000 2.608 71 S HA 0.627 5.098 4.470 0.002 0.000 0.291 71 S C -0.572 174.034 174.600 0.011 0.000 1.146 71 S CA -0.668 57.559 58.200 0.045 0.000 1.043 71 S CB 1.539 64.361 63.200 -0.630 0.000 1.037 71 S HN 0.843 nan 8.310 nan 0.000 0.520 72 N N 0.003 118.857 118.700 0.256 0.000 2.859 72 N HA 0.478 5.219 4.740 0.002 0.000 0.250 72 N C -2.064 173.665 175.510 0.365 0.000 1.341 72 N CA -0.693 52.479 53.050 0.204 0.000 0.881 72 N CB 1.416 39.996 38.487 0.156 0.000 1.516 72 N HN 0.680 nan 8.380 nan 0.000 0.503 73 I N 2.571 123.281 120.570 0.232 0.000 2.499 73 I HA 0.422 4.594 4.170 0.002 0.000 0.288 73 I C -0.968 175.191 176.117 0.069 0.000 1.048 73 I CA -0.753 60.660 61.300 0.188 0.000 1.062 73 I CB 1.863 39.985 38.000 0.204 0.000 1.238 73 I HN 0.372 nan 8.210 nan 0.000 0.426 74 I N 5.552 126.145 120.570 0.038 0.000 2.355 74 I HA 0.424 4.595 4.170 0.002 0.000 0.288 74 I C 0.510 176.623 176.117 -0.006 0.000 0.999 74 I CA -0.209 61.044 61.300 -0.079 0.000 1.163 74 I CB 1.080 38.926 38.000 -0.257 0.000 1.316 74 I HN 0.650 nan 8.210 nan 0.000 0.454 75 T N 1.606 116.137 114.554 -0.038 0.000 2.598 75 T HA 0.906 5.257 4.350 0.002 0.000 0.254 75 T C 0.543 175.245 174.700 0.003 0.000 0.889 75 T CA -0.126 61.992 62.100 0.031 0.000 1.091 75 T CB 1.503 70.390 68.868 0.032 0.000 1.437 75 T HN 1.031 nan 8.240 nan 0.000 0.542 76 G N 1.054 109.871 108.800 0.028 0.000 2.509 76 G HA2 0.001 3.962 3.960 0.002 0.000 0.259 76 G HA3 0.001 3.962 3.960 0.002 0.000 0.259 76 G C -0.521 174.423 174.900 0.073 0.000 1.169 76 G CA 0.469 45.579 45.100 0.017 0.000 0.953 76 G HN 1.376 nan 8.290 nan 0.000 0.563 77 K N -0.989 119.452 120.400 0.068 0.000 2.548 77 K HA 0.784 5.105 4.320 0.002 0.000 0.282 77 K C -0.100 176.604 176.600 0.172 0.000 1.006 77 K CA -0.317 56.060 56.287 0.151 0.000 0.892 77 K CB 1.491 34.043 32.500 0.085 0.000 1.499 77 K HN 1.999 nan 8.250 nan 0.000 0.433 78 A N 0.320 123.332 122.820 0.319 0.000 2.546 78 A HA 0.411 4.732 4.320 0.002 0.000 0.243 78 A C 1.300 178.948 177.584 0.107 0.000 1.063 78 A CA 1.227 53.457 52.037 0.323 0.000 0.757 78 A CB -1.266 17.929 19.000 0.325 0.000 0.991 78 A HN 1.545 nan 8.150 nan 0.000 0.503 79 G N 0.955 109.775 108.800 0.032 0.000 2.225 79 G HA2 0.147 4.109 3.960 0.002 0.000 0.254 79 G HA3 0.147 4.109 3.960 0.002 0.000 0.254 79 G C 0.518 175.396 174.900 -0.035 0.000 0.988 79 G CA 0.699 45.797 45.100 -0.004 0.000 0.625 79 G HN 2.450 nan 8.290 nan 0.000 0.527 80 A N 0.276 123.068 122.820 -0.047 0.000 3.415 80 A HA 0.646 4.968 4.320 0.002 0.000 0.244 80 A C 0.167 177.695 177.584 -0.093 0.000 0.988 80 A CA 0.064 52.066 52.037 -0.059 0.000 0.991 80 A CB 0.256 19.241 19.000 -0.026 0.000 1.240 80 A HN 0.452 nan 8.150 nan 0.000 0.541 81 Q N 0.814 120.507 119.800 -0.177 0.000 2.354 81 Q HA 0.348 4.689 4.340 0.002 0.000 0.244 81 Q C -0.497 175.399 176.000 -0.173 0.000 0.969 81 Q CA 0.285 55.938 55.803 -0.251 0.000 0.885 81 Q CB 1.209 29.668 28.738 -0.465 0.000 1.241 81 Q HN 0.451 nan 8.270 nan 0.000 0.461 82 K N 1.574 121.888 120.400 -0.145 0.000 2.274 82 K HA 0.391 4.713 4.320 0.002 0.000 0.262 82 K C -0.519 176.018 176.600 -0.105 0.000 0.961 82 K CA -0.342 55.889 56.287 -0.093 0.000 0.833 82 K CB 1.622 34.094 32.500 -0.046 0.000 1.102 82 K HN 0.716 nan 8.250 nan 0.000 0.436 83 T N -2.102 112.397 114.554 -0.092 0.000 2.864 83 T HA 0.528 4.879 4.350 0.002 0.000 0.289 83 T C -0.237 174.438 174.700 -0.041 0.000 1.082 83 T CA -0.844 61.208 62.100 -0.080 0.000 1.009 83 T CB 1.550 70.347 68.868 -0.120 0.000 1.234 83 T HN 0.402 nan 8.240 nan 0.000 0.526 84 S N -0.788 114.896 115.700 -0.027 0.000 2.630 84 S HA 0.338 4.809 4.470 0.002 0.000 0.173 84 S C -0.978 173.587 174.600 -0.057 0.000 1.048 84 S CA -0.843 57.342 58.200 -0.025 0.000 1.172 84 S CB -0.393 62.813 63.200 0.010 0.000 1.638 84 S HN 0.737 nan 8.310 nan 0.000 0.429 85 E N 2.261 122.420 120.200 -0.069 0.000 2.415 85 E HA 0.392 4.743 4.350 0.002 0.000 0.263 85 E C -0.018 176.457 176.600 -0.207 0.000 0.995 85 E CA 0.538 56.865 56.400 -0.121 0.000 0.915 85 E CB 0.484 30.148 29.700 -0.061 0.000 0.951 85 E HN 0.496 nan 8.360 nan 0.000 0.449 86 K N 1.866 122.035 120.400 -0.386 0.000 2.509 86 K HA 0.467 4.789 4.320 0.002 0.000 0.266 86 K C -0.896 175.152 176.600 -0.920 0.000 0.987 86 K CA -0.948 55.055 56.287 -0.473 0.000 0.868 86 K CB 1.904 34.192 32.500 -0.353 0.000 1.421 86 K HN 0.498 nan 8.250 nan 0.000 0.444 87 H N 0.915 119.548 119.070 -0.727 0.000 2.690 87 H HA 0.389 4.946 4.556 0.002 0.000 0.368 87 H C -0.822 173.788 175.328 -1.196 0.000 1.150 87 H CA -0.651 54.924 56.048 -0.788 0.000 1.174 87 H CB 1.862 31.391 29.762 -0.387 0.000 1.684 87 H HN 0.498 nan 8.280 nan 0.000 0.538 88 H N 0.458 119.258 119.070 -0.450 0.000 2.782 88 H HA 0.363 4.920 4.556 0.002 0.000 0.347 88 H C -0.350 174.818 175.328 -0.268 0.000 1.038 88 H CA -0.700 55.092 56.048 -0.426 0.000 1.255 88 H CB 1.991 31.329 29.762 -0.707 0.000 1.623 88 H HN 0.731 nan 8.280 nan 0.000 0.525 89 A N 2.802 125.595 122.820 -0.044 0.000 2.462 89 A HA 0.430 4.751 4.320 0.002 0.000 0.243 89 A C 0.084 177.694 177.584 0.043 0.000 1.076 89 A CA -0.236 51.800 52.037 -0.002 0.000 0.773 89 A CB 0.303 19.302 19.000 -0.002 0.000 1.010 89 A HN 0.383 nan 8.150 nan 0.000 0.493 90 V N 1.707 121.654 119.914 0.054 0.000 2.588 90 V HA 0.689 4.810 4.120 0.002 0.000 0.304 90 V C -0.012 176.099 176.094 0.029 0.000 1.042 90 V CA -0.296 62.008 62.300 0.007 0.000 0.877 90 V CB 1.946 33.794 31.823 0.041 0.000 0.996 90 V HN 0.999 nan 8.190 nan 0.000 0.425 91 S N 5.177 120.903 115.700 0.042 0.000 2.614 91 S HA 0.717 5.188 4.470 0.002 0.000 0.275 91 S C -2.748 172.020 174.600 0.281 0.000 1.161 91 S CA -0.930 57.356 58.200 0.144 0.000 0.969 91 S CB 1.996 65.251 63.200 0.091 0.000 1.059 91 S HN 0.587 nan 8.310 nan 0.000 0.482 92 P HA 0.317 nan 4.420 nan 0.000 0.271 92 P C -0.631 176.821 177.300 0.253 0.000 1.244 92 P CA -0.382 62.832 63.100 0.190 0.000 0.793 92 P CB 0.237 32.008 31.700 0.117 0.000 0.984 93 A N 0.894 123.806 122.820 0.153 0.000 2.555 93 A HA 0.264 4.585 4.320 0.002 0.000 0.233 93 A C 1.685 179.383 177.584 0.190 0.000 1.060 93 A CA 0.489 52.609 52.037 0.138 0.000 0.759 93 A CB -0.682 18.367 19.000 0.081 0.000 0.995 93 A HN 0.607 nan 8.150 nan 0.000 0.506 94 A N 1.225 124.158 122.820 0.188 0.000 2.032 94 A HA -0.164 4.157 4.320 0.002 0.000 0.221 94 A C 1.399 179.067 177.584 0.141 0.000 1.165 94 A CA 2.055 54.233 52.037 0.236 0.000 0.645 94 A CB -0.480 18.644 19.000 0.206 0.000 0.807 94 A HN 0.920 nan 8.150 nan 0.000 0.453 95 D N -1.978 118.470 120.400 0.080 0.000 2.349 95 D HA 0.013 4.654 4.640 0.002 0.000 0.214 95 D C 1.165 177.483 176.300 0.029 0.000 1.063 95 D CA 0.214 54.238 54.000 0.040 0.000 0.847 95 D CB -0.129 40.688 40.800 0.029 0.000 0.933 95 D HN 0.361 nan 8.370 nan 0.000 0.513 96 Q N 0.114 119.940 119.800 0.042 0.000 2.281 96 Q HA 0.480 4.822 4.340 0.002 0.000 0.215 96 Q C 0.288 176.289 176.000 0.001 0.000 0.867 96 Q CA 0.153 55.972 55.803 0.027 0.000 0.940 96 Q CB 1.722 30.488 28.738 0.046 0.000 1.111 96 Q HN 0.396 nan 8.270 nan 0.000 0.513 97 A N -0.131 122.673 122.820 -0.026 0.000 2.610 97 A HA 0.651 4.972 4.320 0.002 0.000 0.291 97 A C -1.528 175.952 177.584 -0.174 0.000 1.086 97 A CA -0.714 51.274 52.037 -0.083 0.000 0.677 97 A CB 0.464 19.390 19.000 -0.123 0.000 1.278 97 A HN 0.043 nan 8.150 nan 0.000 0.414 98 F N 1.604 121.463 119.950 -0.151 0.000 2.389 98 F HA 0.551 5.077 4.527 -0.001 0.000 0.337 98 F C 1.004 176.614 175.800 -0.318 0.000 1.112 98 F CA 0.954 58.886 58.000 -0.113 0.000 1.192 98 F CB 0.984 39.931 39.000 -0.089 0.000 1.185 98 F HN 0.473 nan 8.300 nan 0.000 0.552 99 H N 0.089 119.226 119.070 0.113 0.000 2.980 99 H HA 0.302 4.860 4.556 0.003 0.000 0.367 99 H C -1.001 174.198 175.328 -0.215 0.000 1.206 99 H CA -0.787 55.180 56.048 -0.135 0.000 1.126 99 H CB 2.203 31.693 29.762 -0.453 0.000 1.838 99 H HN 0.342 nan 8.280 nan 0.000 0.552 100 T N 2.898 117.394 114.554 -0.097 0.000 2.753 100 T HA 0.279 4.630 4.350 0.002 0.000 0.297 100 T C -0.441 174.172 174.700 -0.146 0.000 0.981 100 T CA -0.414 61.638 62.100 -0.080 0.000 0.956 100 T CB -0.455 68.452 68.868 0.066 0.000 0.936 100 T HN 0.199 nan 8.240 nan 0.000 0.463 101 Y N 1.536 121.870 120.300 0.058 0.000 2.320 101 Y HA 0.578 5.129 4.550 0.002 0.000 0.334 101 Y C 0.953 176.909 175.900 0.093 0.000 1.055 101 Y CA -0.625 57.502 58.100 0.045 0.000 1.143 101 Y CB 1.448 39.900 38.460 -0.014 0.000 1.193 101 Y HN 0.740 nan 8.280 nan 0.000 0.477 102 G N 3.685 112.613 108.800 0.212 0.000 2.542 102 G HA2 0.717 4.678 3.960 0.002 0.000 0.311 102 G HA3 0.717 4.678 3.960 0.002 0.000 0.311 102 G C -1.727 173.241 174.900 0.113 0.000 1.298 102 G CA -0.790 44.408 45.100 0.164 0.000 0.973 102 G HN 0.543 nan 8.290 nan 0.000 0.487 103 L N 1.193 122.472 121.223 0.094 0.000 2.385 103 L HA 0.514 4.855 4.340 0.002 0.000 0.273 103 L C -0.433 176.480 176.870 0.072 0.000 0.990 103 L CA -0.674 54.154 54.840 -0.020 0.000 0.821 103 L CB 2.604 44.621 42.059 -0.069 0.000 1.279 103 L HN 0.506 nan 8.230 nan 0.000 0.412 104 E N 2.275 122.480 120.200 0.008 0.000 2.210 104 E HA 0.358 4.710 4.350 0.002 0.000 0.266 104 E C -1.794 174.912 176.600 0.177 0.000 0.883 104 E CA -0.652 55.774 56.400 0.043 0.000 0.761 104 E CB 2.675 32.453 29.700 0.130 0.000 1.156 104 E HN 0.382 nan 8.360 nan 0.000 0.412 105 W N 4.036 125.347 121.300 0.019 0.000 2.756 105 W HA 0.399 5.060 4.660 0.002 0.000 0.333 105 W C -1.230 175.201 176.519 -0.146 0.000 1.025 105 W CA -0.592 56.727 57.345 -0.044 0.000 1.246 105 W CB 0.965 30.477 29.460 0.086 0.000 1.358 105 W HN 0.525 nan 8.180 nan 0.000 0.444 106 T N 2.546 116.778 114.554 -0.537 0.000 2.831 106 T HA 0.567 4.918 4.350 0.002 0.000 0.287 106 T C -2.448 171.614 174.700 -1.064 0.000 1.070 106 T CA -1.844 59.518 62.100 -1.231 0.000 1.010 106 T CB 2.344 70.489 68.868 -1.204 0.000 1.264 106 T HN 0.088 nan 8.240 nan 0.000 0.532 107 P HA 0.068 nan 4.420 nan 0.000 0.222 107 P C 0.815 177.964 177.300 -0.252 0.000 1.147 107 P CA 0.817 63.529 63.100 -0.647 0.000 0.790 107 P CB 0.031 31.398 31.700 -0.556 0.000 0.780 108 N N -2.128 116.410 118.700 -0.270 0.000 2.414 108 N HA 0.075 4.816 4.740 0.002 0.000 0.177 108 N C 0.294 175.877 175.510 0.122 0.000 1.062 108 N CA 0.461 53.495 53.050 -0.025 0.000 0.890 108 N CB 0.186 38.718 38.487 0.075 0.000 1.070 108 N HN 0.302 nan 8.380 nan 0.000 0.454 109 Y N -3.184 117.139 120.300 0.039 0.000 2.689 109 Y HA 0.679 5.230 4.550 0.002 0.000 0.333 109 Y C -1.483 174.508 175.900 0.152 0.000 1.208 109 Y CA -1.402 56.763 58.100 0.110 0.000 1.055 109 Y CB 0.766 39.289 38.460 0.106 0.000 1.304 109 Y HN -0.326 nan 8.280 nan 0.000 0.455 110 V N 2.478 122.632 119.914 0.401 0.000 2.588 110 V HA 0.667 4.788 4.120 0.002 0.000 0.304 110 V C -0.689 175.592 176.094 0.312 0.000 1.042 110 V CA -0.779 61.630 62.300 0.181 0.000 0.877 110 V CB 1.715 33.489 31.823 -0.083 0.000 0.996 110 V HN 0.840 nan 8.190 nan 0.000 0.425 111 R N 3.589 124.210 120.500 0.202 0.000 2.686 111 R HA 0.499 4.840 4.340 0.002 0.000 0.286 111 R C -1.911 174.474 176.300 0.141 0.000 0.969 111 R CA -0.599 55.688 56.100 0.313 0.000 0.898 111 R CB 1.847 32.347 30.300 0.332 0.000 1.183 111 R HN 0.706 nan 8.270 nan 0.000 0.456 112 W N 3.084 124.461 121.300 0.129 0.000 2.587 112 W HA 0.304 4.965 4.660 0.001 0.000 0.324 112 W C -0.450 176.124 176.519 0.091 0.000 1.040 112 W CA -0.685 56.733 57.345 0.121 0.000 1.222 112 W CB 2.354 31.889 29.460 0.123 0.000 1.381 112 W HN 0.584 nan 8.180 nan 0.000 0.483 113 T N -0.639 114.089 114.554 0.289 0.000 2.907 113 T HA 0.698 5.049 4.350 0.002 0.000 0.292 113 T C -1.176 173.612 174.700 0.147 0.000 1.043 113 T CA -0.737 61.474 62.100 0.186 0.000 1.003 113 T CB 2.252 71.191 68.868 0.118 0.000 1.084 113 T HN 0.056 nan 8.240 nan 0.000 0.483 114 V N 2.456 122.424 119.914 0.090 0.000 2.443 114 V HA 0.386 4.507 4.120 0.002 0.000 0.293 114 V C -0.595 175.499 176.094 0.001 0.000 1.021 114 V CA -0.699 61.582 62.300 -0.032 0.000 0.848 114 V CB 1.133 32.932 31.823 -0.039 0.000 0.998 114 V HN 1.125 nan 8.190 nan 0.000 0.424 115 D N 4.248 124.647 120.400 -0.001 0.000 2.708 115 D HA -0.194 4.447 4.640 0.002 0.000 0.236 115 D C 1.348 177.694 176.300 0.078 0.000 1.146 115 D CA 1.768 55.809 54.000 0.069 0.000 0.662 115 D CB -1.097 39.768 40.800 0.109 0.000 1.059 115 D HN 1.449 nan 8.370 nan 0.000 0.428 116 G N -1.141 107.705 108.800 0.077 0.000 2.179 116 G HA2 -0.343 3.618 3.960 0.002 0.000 0.260 116 G HA3 -0.343 3.618 3.960 0.002 0.000 0.260 116 G C 0.150 175.091 174.900 0.067 0.000 0.977 116 G CA 0.394 45.539 45.100 0.074 0.000 0.641 116 G HN 0.407 nan 8.290 nan 0.000 0.533 117 Q N 0.577 120.418 119.800 0.068 0.000 2.271 117 Q HA 0.415 4.757 4.340 0.002 0.000 0.258 117 Q C 0.164 176.212 176.000 0.079 0.000 0.936 117 Q CA -0.480 55.363 55.803 0.066 0.000 0.909 117 Q CB 1.668 30.443 28.738 0.061 0.000 1.253 117 Q HN 0.651 nan 8.270 nan 0.000 0.440 118 E N 1.381 121.626 120.200 0.074 0.000 2.376 118 E HA 0.075 4.426 4.350 0.002 0.000 0.266 118 E C 0.519 177.164 176.600 0.075 0.000 1.009 118 E CA -0.072 56.382 56.400 0.090 0.000 0.902 118 E CB 0.652 30.394 29.700 0.071 0.000 0.972 118 E HN 0.469 nan 8.360 nan 0.000 0.439 119 V N 1.746 121.701 119.914 0.069 0.000 3.612 119 V HA 0.395 4.516 4.120 0.002 0.000 0.268 119 V C 0.473 176.490 176.094 -0.129 0.000 1.365 119 V CA -0.066 62.213 62.300 -0.035 0.000 1.044 119 V CB 0.109 31.856 31.823 -0.127 0.000 0.820 119 V HN 0.633 nan 8.190 nan 0.000 0.444 120 R N 0.721 121.210 120.500 -0.018 0.000 2.604 120 R HA 0.539 4.880 4.340 0.002 0.000 0.261 120 R C -1.777 174.699 176.300 0.294 0.000 1.080 120 R CA -0.514 55.597 56.100 0.020 0.000 0.917 120 R CB 1.907 31.995 30.300 -0.353 0.000 1.252 120 R HN 0.272 nan 8.270 nan 0.000 0.456 121 K N 2.611 123.156 120.400 0.242 0.000 2.565 121 K HA 0.383 4.705 4.320 0.002 0.000 0.249 121 K C -1.715 175.057 176.600 0.285 0.000 0.958 121 K CA -0.461 56.003 56.287 0.295 0.000 0.806 121 K CB 2.332 34.897 32.500 0.110 0.000 1.194 121 K HN 0.607 nan 8.250 nan 0.000 0.434 122 T N 3.019 117.827 114.554 0.422 0.000 2.829 122 T HA 0.384 4.735 4.350 0.002 0.000 0.280 122 T C -0.956 173.922 174.700 0.296 0.000 0.999 122 T CA -0.640 61.659 62.100 0.332 0.000 0.983 122 T CB 1.539 70.652 68.868 0.408 0.000 0.968 122 T HN 0.572 nan 8.240 nan 0.000 0.446 123 E N 0.464 120.790 120.200 0.210 0.000 2.393 123 E HA 0.743 5.094 4.350 0.002 0.000 0.265 123 E C 0.376 177.061 176.600 0.140 0.000 0.941 123 E CA -0.933 55.579 56.400 0.186 0.000 0.801 123 E CB 2.131 31.924 29.700 0.155 0.000 1.313 123 E HN 0.870 nan 8.360 nan 0.000 0.435 124 G N -0.334 108.537 108.800 0.119 0.000 2.466 124 G HA2 -0.240 3.721 3.960 0.002 0.000 0.218 124 G HA3 -0.240 3.721 3.960 0.002 0.000 0.218 124 G C 0.749 175.701 174.900 0.088 0.000 1.237 124 G CA -0.077 45.079 45.100 0.092 0.000 0.954 124 G HN 0.766 nan 8.290 nan 0.000 0.580 125 G N -0.570 108.273 108.800 0.072 0.000 2.491 125 G HA2 -0.135 3.826 3.960 0.002 0.000 0.218 125 G HA3 -0.135 3.826 3.960 0.002 0.000 0.218 125 G C 1.672 176.615 174.900 0.072 0.000 1.180 125 G CA 1.969 47.108 45.100 0.064 0.000 0.774 125 G HN 0.833 nan 8.290 nan 0.000 0.562 126 Q N -0.347 119.500 119.800 0.078 0.000 2.119 126 Q HA -0.042 4.299 4.340 0.002 0.000 0.201 126 Q C 2.924 178.984 176.000 0.100 0.000 0.972 126 Q CA 1.215 57.065 55.803 0.079 0.000 0.847 126 Q CB -0.221 28.567 28.738 0.084 0.000 0.903 126 Q HN 0.400 nan 8.270 nan 0.000 0.433 127 V N 1.307 121.297 119.914 0.127 0.000 2.343 127 V HA -0.269 3.853 4.120 0.002 0.000 0.247 127 V C 2.453 178.646 176.094 0.164 0.000 1.051 127 V CA 2.027 64.422 62.300 0.159 0.000 1.036 127 V CB -0.798 31.129 31.823 0.174 0.000 0.654 127 V HN 0.476 nan 8.190 nan 0.000 0.451 128 S N 0.287 116.062 115.700 0.125 0.000 2.442 128 S HA -0.145 4.327 4.470 0.002 0.000 0.236 128 S C 1.467 176.136 174.600 0.115 0.000 1.007 128 S CA 1.380 59.648 58.200 0.113 0.000 0.965 128 S CB -0.462 62.788 63.200 0.082 0.000 0.773 128 S HN 0.644 nan 8.310 nan 0.000 0.504 129 N N 0.922 119.685 118.700 0.104 0.000 2.270 129 N HA 0.281 5.022 4.740 0.002 0.000 0.198 129 N C -0.405 175.159 175.510 0.090 0.000 1.117 129 N CA 0.099 53.200 53.050 0.086 0.000 0.845 129 N CB 0.219 38.743 38.487 0.061 0.000 0.980 129 N HN 0.459 nan 8.380 nan 0.000 0.486 130 L N 1.895 123.201 121.223 0.139 0.000 2.466 130 L HA 0.156 4.497 4.340 0.002 0.000 0.248 130 L C 0.727 177.771 176.870 0.291 0.000 1.240 130 L CA -0.261 54.654 54.840 0.125 0.000 1.180 130 L CB -0.488 41.614 42.059 0.071 0.000 1.413 130 L HN -0.001 nan 8.230 nan 0.000 0.406 131 T N -2.104 112.548 114.554 0.164 0.000 2.847 131 T HA 0.767 5.118 4.350 0.002 0.000 0.279 131 T C 0.787 175.551 174.700 0.107 0.000 0.984 131 T CA 0.148 62.334 62.100 0.142 0.000 0.988 131 T CB 2.112 71.025 68.868 0.076 0.000 1.040 131 T HN 0.611 nan 8.240 nan 0.000 0.528 132 G N 0.862 109.689 108.800 0.046 0.000 2.598 132 G HA2 0.053 4.014 3.960 0.002 0.000 0.244 132 G HA3 0.053 4.014 3.960 0.002 0.000 0.244 132 G C 0.005 174.955 174.900 0.083 0.000 1.302 132 G CA 0.065 45.176 45.100 0.018 0.000 0.903 132 G HN 1.914 nan 8.290 nan 0.000 0.575 133 T N -2.197 112.400 114.554 0.071 0.000 2.940 133 T HA 0.789 5.141 4.350 0.002 0.000 0.288 133 T C -0.358 174.407 174.700 0.108 0.000 1.033 133 T CA -0.343 61.845 62.100 0.147 0.000 1.033 133 T CB 2.346 71.248 68.868 0.057 0.000 1.079 133 T HN 0.878 nan 8.240 nan 0.000 0.496 134 Q N -0.283 119.629 119.800 0.186 0.000 2.389 134 Q HA 0.606 4.947 4.340 0.002 0.000 0.277 134 Q C -0.445 175.591 176.000 0.061 0.000 1.082 134 Q CA -1.257 54.537 55.803 -0.014 0.000 0.810 134 Q CB 2.654 31.228 28.738 -0.273 0.000 1.374 134 Q HN 1.024 nan 8.270 nan 0.000 0.422 135 G N 0.604 109.426 108.800 0.037 0.000 2.461 135 G HA2 0.573 4.534 3.960 0.002 0.000 0.329 135 G HA3 0.573 4.534 3.960 0.002 0.000 0.329 135 G C -1.459 173.467 174.900 0.043 0.000 1.170 135 G CA -0.470 44.697 45.100 0.111 0.000 0.935 135 G HN 0.387 nan 8.290 nan 0.000 0.492 136 L N 0.476 121.761 121.223 0.105 0.000 2.275 136 L HA 0.679 5.020 4.340 0.002 0.000 0.288 136 L C 0.249 177.200 176.870 0.135 0.000 1.046 136 L CA -0.501 54.349 54.840 0.015 0.000 0.805 136 L CB 0.678 42.849 42.059 0.187 0.000 1.193 136 L HN 0.581 nan 8.230 nan 0.000 0.426 137 R N 4.274 124.683 120.500 -0.151 0.000 2.808 137 R HA 0.655 4.996 4.340 0.002 0.000 0.272 137 R C -1.675 174.312 176.300 -0.523 0.000 0.995 137 R CA -0.706 55.363 56.100 -0.051 0.000 0.917 137 R CB 1.918 32.287 30.300 0.115 0.000 1.217 137 R HN 0.438 nan 8.270 nan 0.000 0.471 138 F N 1.003 121.065 119.950 0.186 0.000 2.561 138 F HA 0.377 4.906 4.527 0.003 0.000 0.313 138 F C -0.298 175.554 175.800 0.086 0.000 1.126 138 F CA -0.886 57.168 58.000 0.091 0.000 0.918 138 F CB 1.981 40.989 39.000 0.013 0.000 1.199 138 F HN 0.585 nan 8.300 nan 0.000 0.444 139 N N 2.292 121.142 118.700 0.250 0.000 2.525 139 N HA 0.690 5.431 4.740 0.002 0.000 0.270 139 N C -2.209 173.462 175.510 0.268 0.000 1.321 139 N CA -0.854 52.339 53.050 0.237 0.000 0.797 139 N CB 2.189 40.815 38.487 0.230 0.000 1.529 139 N HN 0.706 nan 8.380 nan 0.000 0.491 140 L N 1.427 122.804 121.223 0.256 0.000 2.446 140 L HA 0.616 4.958 4.340 0.002 0.000 0.268 140 L C -1.560 175.457 176.870 0.245 0.000 0.975 140 L CA -0.458 54.475 54.840 0.155 0.000 0.848 140 L CB 0.665 42.736 42.059 0.020 0.000 1.225 140 L HN 0.881 nan 8.230 nan 0.000 0.410 141 W N 2.604 123.850 121.300 -0.090 0.000 3.019 141 W HA 0.641 5.302 4.660 0.003 0.000 0.412 141 W C -1.678 174.704 176.519 -0.228 0.000 1.087 141 W CA -1.094 56.164 57.345 -0.146 0.000 1.170 141 W CB 1.293 30.682 29.460 -0.118 0.000 1.483 141 W HN 0.404 nan 8.180 nan 0.000 0.606 142 S N 0.794 116.394 115.700 -0.167 0.000 2.571 142 S HA 0.478 4.949 4.470 0.002 0.000 0.284 142 S C -1.188 173.234 174.600 -0.296 0.000 1.128 142 S CA -0.188 57.676 58.200 -0.559 0.000 0.970 142 S CB 1.588 64.104 63.200 -1.141 0.000 1.039 142 S HN 0.645 nan 8.310 nan 0.000 0.485 143 S N 2.705 118.186 115.700 -0.366 0.000 2.541 143 S HA 0.375 4.846 4.470 0.002 0.000 0.283 143 S C 0.749 175.356 174.600 0.011 0.000 1.196 143 S CA -0.423 57.783 58.200 0.010 0.000 1.062 143 S CB 0.957 64.241 63.200 0.139 0.000 1.009 143 S HN 0.817 nan 8.310 nan 0.000 0.502 144 E N 2.010 122.273 120.200 0.105 0.000 2.511 144 E HA 0.019 4.370 4.350 0.002 0.000 0.196 144 E C 0.023 176.677 176.600 0.089 0.000 1.066 144 E CA 0.064 56.502 56.400 0.063 0.000 0.871 144 E CB 0.273 30.016 29.700 0.071 0.000 0.863 144 E HN 0.450 nan 8.360 nan 0.000 0.520 145 S N 0.367 116.156 115.700 0.148 0.000 2.485 145 S HA 0.304 4.775 4.470 0.002 0.000 0.312 145 S C 0.995 175.682 174.600 0.145 0.000 1.102 145 S CA -0.214 58.078 58.200 0.154 0.000 1.066 145 S CB 0.806 64.129 63.200 0.205 0.000 1.102 145 S HN 0.268 nan 8.310 nan 0.000 0.519 146 A N 5.121 127.994 122.820 0.088 0.000 2.015 146 A HA 0.133 4.454 4.320 0.002 0.000 0.219 146 A C 2.327 179.953 177.584 0.070 0.000 1.163 146 A CA 1.499 53.572 52.037 0.062 0.000 0.646 146 A CB -0.952 18.073 19.000 0.043 0.000 0.806 146 A HN 1.106 nan 8.150 nan 0.000 0.448 147 A N -1.684 121.192 122.820 0.093 0.000 1.972 147 A HA -0.131 4.190 4.320 0.002 0.000 0.219 147 A C 1.918 179.597 177.584 0.158 0.000 1.169 147 A CA 1.536 53.629 52.037 0.093 0.000 0.635 147 A CB -0.645 18.402 19.000 0.079 0.000 0.810 147 A HN 0.824 nan 8.150 nan 0.000 0.446 148 W N 0.428 121.712 121.300 -0.027 0.000 2.441 148 W HA -0.033 4.629 4.660 0.004 0.000 0.302 148 W C 1.808 178.298 176.519 -0.047 0.000 1.191 148 W CA 2.348 59.676 57.345 -0.027 0.000 1.327 148 W CB -0.048 29.401 29.460 -0.017 0.000 1.128 148 W HN 0.291 nan 8.180 nan 0.000 0.522 149 V N -1.400 118.460 119.914 -0.090 0.000 3.477 149 V HA 0.638 4.759 4.120 0.002 0.000 0.297 149 V C 0.620 176.623 176.094 -0.152 0.000 1.433 149 V CA 0.241 62.366 62.300 -0.292 0.000 1.052 149 V CB -0.364 31.202 31.823 -0.428 0.000 0.895 149 V HN 0.530 nan 8.190 nan 0.000 0.438 150 G N 0.389 109.151 108.800 -0.063 0.000 2.699 150 G HA2 -0.110 3.851 3.960 0.002 0.000 0.686 150 G HA3 -0.110 3.851 3.960 0.002 0.000 0.686 150 G C -0.737 174.160 174.900 -0.004 0.000 1.301 150 G CA -0.507 44.572 45.100 -0.035 0.000 0.816 150 G HN 0.471 nan 8.290 nan 0.000 0.595 151 Q N -0.601 119.205 119.800 0.010 0.000 2.330 151 Q HA 0.238 4.579 4.340 0.002 0.000 0.279 151 Q C 0.143 176.187 176.000 0.075 0.000 1.024 151 Q CA -0.148 55.678 55.803 0.037 0.000 0.900 151 Q CB 0.987 29.736 28.738 0.017 0.000 1.221 151 Q HN 0.505 nan 8.270 nan 0.000 0.396 152 F N 3.415 123.302 119.950 -0.105 0.000 2.502 152 F HA -0.028 4.500 4.527 0.002 0.000 0.371 152 F C 0.181 175.903 175.800 -0.130 0.000 1.083 152 F CA -0.791 57.117 58.000 -0.153 0.000 1.174 152 F CB 0.212 39.084 39.000 -0.215 0.000 1.096 152 F HN 0.342 nan 8.300 nan 0.000 0.545 153 D N 5.223 125.389 120.400 -0.391 0.000 2.468 153 D HA 0.093 4.734 4.640 0.002 0.000 0.218 153 D C 0.843 176.709 176.300 -0.723 0.000 1.155 153 D CA -0.067 53.678 54.000 -0.425 0.000 0.924 153 D CB 0.521 41.185 40.800 -0.226 0.000 1.029 153 D HN 0.574 nan 8.370 nan 0.000 0.515 154 E N 0.476 120.194 120.200 -0.803 0.000 2.267 154 E HA -0.175 4.176 4.350 0.002 0.000 0.197 154 E C 1.938 178.347 176.600 -0.317 0.000 0.998 154 E CA 1.015 57.012 56.400 -0.672 0.000 0.830 154 E CB -0.052 29.461 29.700 -0.313 0.000 0.751 154 E HN 0.490 nan 8.360 nan 0.000 0.491 155 S N 0.259 115.819 115.700 -0.234 0.000 2.507 155 S HA -0.075 4.396 4.470 0.002 0.000 0.235 155 S C 1.486 176.011 174.600 -0.125 0.000 0.988 155 S CA 0.534 58.652 58.200 -0.137 0.000 0.944 155 S CB 0.016 63.154 63.200 -0.102 0.000 0.762 155 S HN 0.024 nan 8.310 nan 0.000 0.526 156 K N 0.937 121.234 120.400 -0.171 0.000 2.426 156 K HA 0.328 4.649 4.320 0.002 0.000 0.193 156 K C 0.473 177.006 176.600 -0.112 0.000 1.028 156 K CA -0.044 56.168 56.287 -0.124 0.000 1.047 156 K CB -0.311 32.112 32.500 -0.128 0.000 0.821 156 K HN 0.475 nan 8.250 nan 0.000 0.513 157 L N 3.388 124.535 121.223 -0.126 0.000 2.436 157 L HA 0.159 4.501 4.340 0.002 0.000 0.265 157 L C -1.657 175.178 176.870 -0.058 0.000 1.168 157 L CA -1.665 53.121 54.840 -0.091 0.000 0.815 157 L CB 0.050 42.093 42.059 -0.026 0.000 1.109 157 L HN -0.026 nan 8.230 nan 0.000 0.462 158 P HA 0.404 nan 4.420 nan 0.000 0.278 158 P C -1.223 175.790 177.300 -0.479 0.000 1.258 158 P CA -0.451 62.495 63.100 -0.256 0.000 0.811 158 P CB 1.521 33.083 31.700 -0.230 0.000 1.063 159 L N 0.829 121.636 121.223 -0.693 0.000 2.354 159 L HA 0.569 4.910 4.340 0.002 0.000 0.264 159 L C -0.494 175.780 176.870 -0.992 0.000 1.008 159 L CA -0.793 53.677 54.840 -0.616 0.000 0.819 159 L CB 1.568 43.470 42.059 -0.262 0.000 1.339 159 L HN 0.305 nan 8.230 nan 0.000 0.420 160 F N 0.285 120.168 119.950 -0.111 0.000 2.556 160 F HA 0.466 4.994 4.527 0.001 0.000 0.314 160 F C -0.216 175.278 175.800 -0.510 0.000 1.106 160 F CA -0.595 57.179 58.000 -0.376 0.000 0.911 160 F CB 2.044 40.714 39.000 -0.549 0.000 1.190 160 F HN 0.335 nan 8.300 nan 0.000 0.448 161 Q N 3.008 122.563 119.800 -0.409 0.000 2.322 161 Q HA 0.560 4.901 4.340 0.002 0.000 0.265 161 Q C -1.975 173.706 176.000 -0.531 0.000 0.985 161 Q CA -0.558 55.046 55.803 -0.332 0.000 0.849 161 Q CB 1.260 29.884 28.738 -0.190 0.000 1.274 161 Q HN 0.621 nan 8.270 nan 0.000 0.449 162 F N 4.246 124.121 119.950 -0.126 0.000 2.427 162 F HA 0.499 5.030 4.527 0.006 0.000 0.346 162 F C -0.114 175.639 175.800 -0.078 0.000 1.120 162 F CA -0.727 57.212 58.000 -0.101 0.000 1.033 162 F CB 1.245 40.244 39.000 -0.002 0.000 1.126 162 F HN 0.384 nan 8.300 nan 0.000 0.462 163 I N 3.161 123.713 120.570 -0.031 0.000 2.382 163 I HA 0.218 4.389 4.170 0.002 0.000 0.285 163 I C 0.480 176.608 176.117 0.019 0.000 1.007 163 I CA -0.518 60.690 61.300 -0.153 0.000 1.142 163 I CB 1.483 39.108 38.000 -0.626 0.000 1.289 163 I HN 0.588 nan 8.210 nan 0.000 0.453 164 N N 7.388 126.168 118.700 0.133 0.000 2.207 164 N HA 0.019 4.760 4.740 0.002 0.000 0.182 164 N C -0.501 175.276 175.510 0.445 0.000 1.020 164 N CA 1.187 54.337 53.050 0.168 0.000 0.858 164 N CB 0.541 38.970 38.487 -0.097 0.000 0.991 164 N HN 0.673 nan 8.380 nan 0.000 0.427 165 W N -1.821 119.700 121.300 0.369 0.000 3.059 165 W HA 0.571 5.231 4.660 0.001 0.000 0.329 165 W C -1.842 174.883 176.519 0.343 0.000 1.246 165 W CA -0.785 56.746 57.345 0.310 0.000 1.190 165 W CB 0.446 29.981 29.460 0.124 0.000 1.423 165 W HN -0.389 nan 8.180 nan 0.000 0.571 166 V N 1.782 122.125 119.914 0.714 0.000 2.760 166 V HA 0.467 4.588 4.120 0.002 0.000 0.309 166 V C -0.601 175.788 176.094 0.491 0.000 1.077 166 V CA -0.948 61.751 62.300 0.665 0.000 0.910 166 V CB 2.277 34.565 31.823 0.775 0.000 1.008 166 V HN 0.496 nan 8.190 nan 0.000 0.424 167 K N 3.071 123.705 120.400 0.390 0.000 2.426 167 K HA 0.786 5.107 4.320 0.002 0.000 0.254 167 K C -1.564 174.915 176.600 -0.201 0.000 0.936 167 K CA -0.620 55.666 56.287 -0.002 0.000 0.801 167 K CB 2.539 35.076 32.500 0.062 0.000 1.139 167 K HN 0.401 nan 8.250 nan 0.000 0.424 168 V N 3.908 123.383 119.914 -0.731 0.000 2.540 168 V HA 0.425 4.546 4.120 0.002 0.000 0.302 168 V C -1.230 174.461 176.094 -0.671 0.000 1.035 168 V CA -0.820 61.035 62.300 -0.741 0.000 0.873 168 V CB 1.047 32.141 31.823 -1.214 0.000 0.992 168 V HN 0.622 nan 8.190 nan 0.000 0.428 169 Y N 2.522 122.515 120.300 -0.512 0.000 2.393 169 Y HA 0.523 5.074 4.550 0.001 0.000 0.341 169 Y C 0.424 176.219 175.900 -0.174 0.000 0.988 169 Y CA -0.945 56.994 58.100 -0.268 0.000 1.078 169 Y CB 1.840 40.190 38.460 -0.183 0.000 1.203 169 Y HN 0.439 nan 8.280 nan 0.000 0.453 170 K N 1.714 122.186 120.400 0.121 0.000 2.154 170 K HA 0.110 4.431 4.320 0.002 0.000 0.264 170 K C -1.095 175.675 176.600 0.282 0.000 1.008 170 K CA -0.655 55.719 56.287 0.145 0.000 0.937 170 K CB 0.793 33.345 32.500 0.087 0.000 1.002 170 K HN 0.699 nan 8.250 nan 0.000 0.469 171 Y N 1.972 122.348 120.300 0.127 0.000 2.486 171 Y HA 0.038 4.589 4.550 0.002 0.000 0.348 171 Y C -0.219 175.631 175.900 -0.083 0.000 1.000 171 Y CA -0.161 57.946 58.100 0.012 0.000 1.253 171 Y CB 0.423 38.889 38.460 0.010 0.000 1.140 171 Y HN 0.505 nan 8.280 nan 0.000 0.526 172 T N 5.950 120.205 114.554 -0.499 0.000 3.317 172 T HA 0.315 4.666 4.350 0.002 0.000 0.361 172 T C -3.040 171.315 174.700 -0.576 0.000 1.499 172 T CA -2.224 59.609 62.100 -0.446 0.000 1.529 172 T CB 0.606 69.361 68.868 -0.190 0.000 0.997 172 T HN 0.448 nan 8.240 nan 0.000 0.624 173 P HA 0.148 nan 4.420 nan 0.000 0.258 173 P C 1.247 178.353 177.300 -0.324 0.000 1.172 173 P CA 1.115 63.845 63.100 -0.618 0.000 0.762 173 P CB 0.200 31.526 31.700 -0.622 0.000 0.764 174 G N 3.461 112.119 108.800 -0.237 0.000 2.196 174 G HA2 -0.267 3.695 3.960 0.002 0.000 0.268 174 G HA3 -0.267 3.695 3.960 0.002 0.000 0.268 174 G C 0.814 175.640 174.900 -0.124 0.000 0.975 174 G CA 0.063 45.076 45.100 -0.145 0.000 0.648 174 G HN 0.538 nan 8.290 nan 0.000 0.538 175 Q N -0.147 119.563 119.800 -0.150 0.000 2.217 175 Q HA 0.284 4.626 4.340 0.002 0.000 0.217 175 Q C 1.543 177.500 176.000 -0.071 0.000 0.844 175 Q CA 0.664 56.405 55.803 -0.104 0.000 0.957 175 Q CB 0.848 29.518 28.738 -0.114 0.000 1.127 175 Q HN 0.603 nan 8.270 nan 0.000 0.503 176 G N 0.495 109.254 108.800 -0.069 0.000 2.563 176 G HA2 0.207 4.169 3.960 0.002 0.000 0.283 176 G HA3 0.207 4.169 3.960 0.002 0.000 0.283 176 G C -0.226 174.678 174.900 0.006 0.000 1.309 176 G CA -0.462 44.634 45.100 -0.007 0.000 1.022 176 G HN 0.048 nan 8.290 nan 0.000 0.501 177 E N -0.629 119.593 120.200 0.037 0.000 2.413 177 E HA 0.310 4.661 4.350 0.002 0.000 0.263 177 E C 1.200 177.814 176.600 0.023 0.000 1.015 177 E CA 0.980 57.397 56.400 0.030 0.000 0.916 177 E CB 0.555 30.282 29.700 0.044 0.000 0.947 177 E HN 0.914 nan 8.360 nan 0.000 0.440 178 G N 2.406 111.214 108.800 0.013 0.000 2.166 178 G HA2 -0.325 3.636 3.960 0.002 0.000 0.260 178 G HA3 -0.325 3.636 3.960 0.002 0.000 0.260 178 G C 0.872 175.773 174.900 0.002 0.000 0.986 178 G CA 0.453 45.559 45.100 0.011 0.000 0.683 178 G HN 1.227 nan 8.290 nan 0.000 0.527 179 G N -1.475 107.321 108.800 -0.008 0.000 2.136 179 G HA2 0.071 4.032 3.960 0.002 0.000 0.242 179 G HA3 0.071 4.032 3.960 0.002 0.000 0.242 179 G C 0.974 175.854 174.900 -0.033 0.000 0.989 179 G CA 1.435 46.521 45.100 -0.024 0.000 0.682 179 G HN 2.405 nan 8.290 nan 0.000 0.522 180 S N -0.771 114.920 115.700 -0.016 0.000 2.634 180 S HA 0.457 4.928 4.470 0.002 0.000 0.254 180 S C 0.661 175.197 174.600 -0.107 0.000 1.299 180 S CA 0.478 58.668 58.200 -0.017 0.000 0.974 180 S CB 1.013 64.244 63.200 0.051 0.000 1.001 180 S HN 0.034 nan 8.310 nan 0.000 0.584 181 D N -0.430 119.841 120.400 -0.216 0.000 2.363 181 D HA 0.350 4.991 4.640 0.002 0.000 0.214 181 D C -0.797 175.019 176.300 -0.807 0.000 1.093 181 D CA 0.299 53.978 54.000 -0.535 0.000 0.837 181 D CB -0.186 40.242 40.800 -0.620 0.000 0.948 181 D HN 0.417 nan 8.370 nan 0.000 0.507 182 F N -0.381 119.566 119.950 -0.006 0.000 2.588 182 F HA 0.433 4.961 4.527 0.003 0.000 0.314 182 F C 0.270 176.118 175.800 0.081 0.000 1.069 182 F CA -0.821 57.194 58.000 0.024 0.000 0.931 182 F CB 2.208 41.182 39.000 -0.043 0.000 1.260 182 F HN -0.483 nan 8.300 nan 0.000 0.465 183 T N 3.100 117.840 114.554 0.311 0.000 2.881 183 T HA 0.325 4.676 4.350 0.002 0.000 0.291 183 T C -0.938 173.859 174.700 0.162 0.000 0.990 183 T CA -0.531 61.691 62.100 0.204 0.000 0.976 183 T CB 1.425 70.337 68.868 0.073 0.000 0.970 183 T HN 0.454 nan 8.240 nan 0.000 0.438 184 L N 3.357 124.603 121.223 0.039 0.000 2.578 184 L HA 0.105 4.446 4.340 0.002 0.000 0.279 184 L C 0.947 177.681 176.870 -0.227 0.000 1.227 184 L CA 0.938 55.529 54.840 -0.416 0.000 0.900 184 L CB 0.402 42.199 42.059 -0.437 0.000 1.144 184 L HN 0.694 nan 8.230 nan 0.000 0.496 185 D N 4.462 124.692 120.400 -0.283 0.000 2.566 185 D HA 0.097 4.738 4.640 0.002 0.000 0.253 185 D C -0.647 175.682 176.300 0.048 0.000 0.992 185 D CA 0.884 54.834 54.000 -0.083 0.000 0.940 185 D CB 0.344 41.108 40.800 -0.060 0.000 1.095 185 D HN 0.553 nan 8.370 nan 0.000 0.480 186 W N -0.539 120.666 121.300 -0.158 0.000 3.146 186 W HA 0.551 5.211 4.660 0.002 0.000 0.319 186 W C -1.677 174.766 176.519 -0.127 0.000 1.258 186 W CA -0.838 56.430 57.345 -0.128 0.000 1.189 186 W CB 0.206 29.610 29.460 -0.093 0.000 1.412 186 W HN -0.309 nan 8.180 nan 0.000 0.567 187 T N 1.992 116.719 114.554 0.288 0.000 2.893 187 T HA 0.265 4.616 4.350 0.002 0.000 0.293 187 T C -1.583 173.285 174.700 0.280 0.000 1.027 187 T CA -0.336 61.867 62.100 0.172 0.000 0.988 187 T CB 2.277 71.123 68.868 -0.037 0.000 1.043 187 T HN 0.360 nan 8.240 nan 0.000 0.461 188 D N 1.452 121.996 120.400 0.240 0.000 2.471 188 D HA 0.277 4.918 4.640 0.002 0.000 0.245 188 D C 0.265 176.392 176.300 -0.288 0.000 1.116 188 D CA -0.495 53.476 54.000 -0.049 0.000 0.853 188 D CB 1.020 41.772 40.800 -0.079 0.000 1.123 188 D HN 0.322 nan 8.370 nan 0.000 0.540 189 N N 2.879 121.489 118.700 -0.150 0.000 2.398 189 N HA -0.009 4.732 4.740 0.002 0.000 0.188 189 N C 0.138 175.704 175.510 0.093 0.000 1.122 189 N CA 0.035 53.091 53.050 0.009 0.000 0.866 189 N CB 0.204 38.712 38.487 0.034 0.000 0.970 189 N HN 0.519 nan 8.380 nan 0.000 0.462 190 F N 0.250 120.294 119.950 0.157 0.000 3.091 190 F HA -0.232 4.296 4.527 0.001 0.000 0.288 190 F C 0.757 176.608 175.800 0.085 0.000 0.907 190 F CA -0.152 57.907 58.000 0.098 0.000 1.028 190 F CB -1.543 37.493 39.000 0.060 0.000 1.022 190 F HN 0.007 nan 8.300 nan 0.000 0.665 191 D N -0.156 120.350 120.400 0.177 0.000 2.269 191 D HA -0.019 4.622 4.640 0.002 0.000 0.208 191 D C 1.473 177.861 176.300 0.147 0.000 0.963 191 D CA 1.958 56.041 54.000 0.137 0.000 0.864 191 D CB 0.205 41.056 40.800 0.084 0.000 0.936 191 D HN 0.570 nan 8.370 nan 0.000 0.505 192 T N -3.470 111.188 114.554 0.173 0.000 2.787 192 T HA 0.398 4.750 4.350 0.002 0.000 0.297 192 T C -1.064 173.792 174.700 0.260 0.000 1.221 192 T CA -1.021 61.191 62.100 0.187 0.000 1.006 192 T CB 1.286 70.234 68.868 0.133 0.000 1.328 192 T HN -0.129 nan 8.240 nan 0.000 0.509 193 F N 2.310 122.336 119.950 0.127 0.000 2.404 193 F HA 0.504 5.032 4.527 0.001 0.000 0.358 193 F C -0.120 175.774 175.800 0.158 0.000 1.120 193 F CA -0.999 57.083 58.000 0.136 0.000 1.144 193 F CB 0.699 39.732 39.000 0.055 0.000 1.133 193 F HN 0.653 nan 8.300 nan 0.000 0.495 194 D N 4.662 124.825 120.400 -0.395 0.000 2.441 194 D HA 0.200 4.842 4.640 0.002 0.000 0.221 194 D C 1.248 177.256 176.300 -0.487 0.000 1.156 194 D CA -0.057 53.778 54.000 -0.274 0.000 0.896 194 D CB 1.128 41.864 40.800 -0.107 0.000 1.028 194 D HN 0.790 nan 8.370 nan 0.000 0.509 195 G N 2.061 110.670 108.800 -0.319 0.000 2.625 195 G HA2 -0.197 3.764 3.960 0.002 0.000 0.214 195 G HA3 -0.197 3.764 3.960 0.002 0.000 0.214 195 G C 1.326 176.171 174.900 -0.091 0.000 1.132 195 G CA 0.837 45.873 45.100 -0.106 0.000 0.782 195 G HN 0.509 nan 8.290 nan 0.000 0.538 196 S N -0.571 115.043 115.700 -0.144 0.000 2.528 196 S HA 0.149 4.620 4.470 0.002 0.000 0.219 196 S C 1.951 176.403 174.600 -0.247 0.000 0.985 196 S CA 0.636 58.747 58.200 -0.148 0.000 0.914 196 S CB 0.214 63.331 63.200 -0.139 0.000 0.776 196 S HN 0.352 nan 8.310 nan 0.000 0.526 197 R N -0.492 119.795 120.500 -0.355 0.000 2.225 197 R HA 0.411 4.753 4.340 0.002 0.000 0.194 197 R C -0.759 175.156 176.300 -0.643 0.000 0.949 197 R CA 0.093 55.824 56.100 -0.615 0.000 1.088 197 R CB 0.289 30.035 30.300 -0.923 0.000 1.106 197 R HN 0.463 nan 8.270 nan 0.000 0.566 198 W N -0.678 120.440 121.300 -0.302 0.000 2.706 198 W HA 0.724 5.385 4.660 0.003 0.000 0.346 198 W C 0.107 176.512 176.519 -0.190 0.000 1.071 198 W CA -0.936 56.269 57.345 -0.234 0.000 1.206 198 W CB 1.475 30.821 29.460 -0.190 0.000 1.413 198 W HN 0.078 nan 8.180 nan 0.000 0.542 199 G N 0.859 109.530 108.800 -0.214 0.000 2.511 199 G HA2 0.736 4.698 3.960 0.002 0.000 0.318 199 G HA3 0.736 4.698 3.960 0.002 0.000 0.318 199 G C -1.533 173.228 174.900 -0.232 0.000 1.210 199 G CA -1.124 43.680 45.100 -0.494 0.000 0.969 199 G HN 0.325 nan 8.290 nan 0.000 0.484 200 K N 0.379 120.824 120.400 0.075 0.000 2.358 200 K HA 0.477 4.799 4.320 0.002 0.000 0.260 200 K C 0.349 177.060 176.600 0.184 0.000 0.956 200 K CA -0.607 55.728 56.287 0.079 0.000 0.834 200 K CB 2.140 34.561 32.500 -0.131 0.000 1.102 200 K HN 0.586 nan 8.250 nan 0.000 0.431 201 G N 1.934 110.749 108.800 0.026 0.000 2.441 201 G HA2 0.081 4.042 3.960 0.002 0.000 0.243 201 G HA3 0.081 4.042 3.960 0.002 0.000 0.243 201 G C -0.501 174.026 174.900 -0.622 0.000 1.281 201 G CA -0.152 44.539 45.100 -0.682 0.000 0.854 201 G HN 0.650 nan 8.290 nan 0.000 0.560 202 D N 1.855 121.939 120.400 -0.527 0.000 2.517 202 D HA 0.271 4.912 4.640 0.002 0.000 0.263 202 D C -0.693 175.664 176.300 0.094 0.000 1.233 202 D CA -0.100 53.803 54.000 -0.162 0.000 0.849 202 D CB 0.835 41.651 40.800 0.027 0.000 1.261 202 D HN 0.625 nan 8.370 nan 0.000 0.516 203 W N -0.021 121.273 121.300 -0.010 0.000 2.799 203 W HA 0.585 5.246 4.660 0.003 0.000 0.416 203 W C -1.349 175.144 176.519 -0.043 0.000 1.108 203 W CA -0.753 56.580 57.345 -0.020 0.000 1.169 203 W CB 0.880 30.328 29.460 -0.020 0.000 1.471 203 W HN -0.109 nan 8.180 nan 0.000 0.586 204 T N 0.108 114.861 114.554 0.331 0.000 2.671 204 T HA 0.798 5.150 4.350 0.002 0.000 0.300 204 T C -1.959 172.877 174.700 0.227 0.000 1.238 204 T CA -0.516 61.632 62.100 0.080 0.000 1.020 204 T CB 0.965 69.789 68.868 -0.074 0.000 1.503 204 T HN 1.010 nan 8.240 nan 0.000 0.497 205 F N -0.615 119.343 119.950 0.014 0.000 2.686 205 F HA 0.701 5.229 4.527 0.002 0.000 0.311 205 F C -0.991 174.807 175.800 -0.004 0.000 1.128 205 F CA -1.350 56.646 58.000 -0.006 0.000 0.946 205 F CB 0.232 39.204 39.000 -0.047 0.000 1.336 205 F HN 0.276 nan 8.300 nan 0.000 0.457 206 D N 0.856 121.405 120.400 0.249 0.000 2.455 206 D HA 0.417 5.058 4.640 0.002 0.000 0.241 206 D C 1.144 177.566 176.300 0.203 0.000 1.138 206 D CA 1.929 56.022 54.000 0.155 0.000 0.877 206 D CB 1.110 41.990 40.800 0.134 0.000 1.187 206 D HN 1.122 nan 8.370 nan 0.000 0.451 207 G N 2.192 111.068 108.800 0.126 0.000 2.194 207 G HA2 -0.269 3.692 3.960 0.002 0.000 0.236 207 G HA3 -0.269 3.692 3.960 0.002 0.000 0.236 207 G C 0.404 175.425 174.900 0.201 0.000 0.987 207 G CA -0.099 45.111 45.100 0.185 0.000 0.635 207 G HN 0.605 nan 8.290 nan 0.000 0.520 208 N N 0.586 119.263 118.700 -0.038 0.000 2.424 208 N HA 0.447 5.188 4.740 0.002 0.000 0.271 208 N C 1.390 176.836 175.510 -0.107 0.000 0.985 208 N CA -0.637 52.321 53.050 -0.154 0.000 0.921 208 N CB 0.765 38.592 38.487 -1.101 0.000 1.149 208 N HN 0.538 nan 8.380 nan 0.000 0.492 209 R N 1.530 122.002 120.500 -0.047 0.000 2.320 209 R HA 0.148 4.489 4.340 0.002 0.000 0.211 209 R C 0.545 176.875 176.300 0.050 0.000 0.931 209 R CA -0.177 55.912 56.100 -0.019 0.000 1.071 209 R CB -0.297 29.966 30.300 -0.063 0.000 1.025 209 R HN 0.245 nan 8.270 nan 0.000 0.495 210 V N -2.025 117.876 119.914 -0.021 0.000 2.919 210 V HA 0.470 4.591 4.120 0.002 0.000 0.316 210 V C -1.143 174.909 176.094 -0.070 0.000 1.077 210 V CA -1.191 61.127 62.300 0.029 0.000 0.977 210 V CB 2.238 34.087 31.823 0.043 0.000 1.039 210 V HN -0.078 nan 8.190 nan 0.000 0.441 211 D N 3.172 123.548 120.400 -0.040 0.000 2.274 211 D HA 0.470 5.111 4.640 0.002 0.000 0.239 211 D C -0.140 176.088 176.300 -0.121 0.000 1.104 211 D CA 0.098 54.049 54.000 -0.082 0.000 0.840 211 D CB 1.687 42.459 40.800 -0.045 0.000 1.100 211 D HN 0.615 nan 8.370 nan 0.000 0.477 212 L N 1.845 122.933 121.223 -0.224 0.000 2.410 212 L HA 0.254 4.596 4.340 0.002 0.000 0.273 212 L C 0.975 177.689 176.870 -0.259 0.000 1.152 212 L CA 0.300 54.966 54.840 -0.290 0.000 0.855 212 L CB 0.849 42.578 42.059 -0.549 0.000 1.129 212 L HN 0.216 nan 8.230 nan 0.000 0.463 213 T N -0.468 113.971 114.554 -0.192 0.000 2.909 213 T HA 0.194 4.545 4.350 0.002 0.000 0.299 213 T C 0.405 175.003 174.700 -0.169 0.000 1.073 213 T CA -0.712 61.295 62.100 -0.155 0.000 0.999 213 T CB 1.413 70.222 68.868 -0.098 0.000 1.098 213 T HN 0.728 nan 8.240 nan 0.000 0.477 214 D N 2.763 123.067 120.400 -0.160 0.000 2.350 214 D HA -0.045 4.596 4.640 0.002 0.000 0.216 214 D C 1.316 177.461 176.300 -0.258 0.000 0.968 214 D CA 0.842 54.719 54.000 -0.205 0.000 0.894 214 D CB 0.003 40.700 40.800 -0.171 0.000 0.909 214 D HN 0.605 nan 8.370 nan 0.000 0.520 215 K N -0.356 119.923 120.400 -0.201 0.000 2.283 215 K HA -0.002 4.320 4.320 0.002 0.000 0.202 215 K C 0.748 177.136 176.600 -0.353 0.000 1.048 215 K CA 0.658 56.812 56.287 -0.221 0.000 0.948 215 K CB -0.015 32.426 32.500 -0.098 0.000 0.742 215 K HN 0.023 nan 8.250 nan 0.000 0.458 216 N N 0.636 119.179 118.700 -0.262 0.000 2.320 216 N HA 0.175 4.917 4.740 0.002 0.000 0.237 216 N C -0.820 174.543 175.510 -0.245 0.000 1.129 216 N CA 0.232 53.181 53.050 -0.167 0.000 0.854 216 N CB 0.428 38.939 38.487 0.039 0.000 1.083 216 N HN 0.092 nan 8.380 nan 0.000 0.504 217 I N 1.132 121.394 120.570 -0.513 0.000 2.389 217 I HA 0.277 4.449 4.170 0.002 0.000 0.288 217 I C -0.986 174.785 176.117 -0.577 0.000 0.999 217 I CA -0.725 60.339 61.300 -0.393 0.000 1.129 217 I CB 0.809 38.596 38.000 -0.356 0.000 1.288 217 I HN -0.087 nan 8.210 nan 0.000 0.444 218 Y N 3.174 123.359 120.300 -0.191 0.000 2.524 218 Y HA 0.512 5.064 4.550 0.003 0.000 0.344 218 Y C 0.228 176.040 175.900 -0.147 0.000 1.012 218 Y CA -1.151 56.857 58.100 -0.153 0.000 1.068 218 Y CB 2.080 40.447 38.460 -0.155 0.000 1.249 218 Y HN 0.456 nan 8.280 nan 0.000 0.468 219 S N 2.337 118.090 115.700 0.088 0.000 2.552 219 S HA 0.836 5.307 4.470 0.002 0.000 0.314 219 S C -0.866 173.796 174.600 0.103 0.000 1.099 219 S CA -0.906 57.346 58.200 0.086 0.000 1.070 219 S CB 1.757 65.039 63.200 0.136 0.000 0.998 219 S HN 0.811 nan 8.310 nan 0.000 0.474 220 R N 1.756 122.307 120.500 0.085 0.000 2.536 220 R HA 0.342 4.683 4.340 0.002 0.000 0.269 220 R C -1.516 174.846 176.300 0.103 0.000 1.113 220 R CA -0.292 55.872 56.100 0.106 0.000 0.948 220 R CB 0.805 31.186 30.300 0.135 0.000 1.237 220 R HN 0.616 nan 8.270 nan 0.000 0.441 221 D N 3.155 123.613 120.400 0.097 0.000 2.701 221 D HA -0.180 4.461 4.640 0.002 0.000 0.235 221 D C 0.702 177.052 176.300 0.084 0.000 1.155 221 D CA 2.282 56.330 54.000 0.080 0.000 0.649 221 D CB -1.026 39.816 40.800 0.070 0.000 1.050 221 D HN 1.070 nan 8.370 nan 0.000 0.425 222 G N -1.631 107.233 108.800 0.107 0.000 2.148 222 G HA2 -0.313 3.648 3.960 0.002 0.000 0.254 222 G HA3 -0.313 3.648 3.960 0.002 0.000 0.254 222 G C 0.272 175.281 174.900 0.182 0.000 0.981 222 G CA 0.673 45.854 45.100 0.135 0.000 0.670 222 G HN 0.436 nan 8.290 nan 0.000 0.528 223 M N -0.102 119.592 119.600 0.157 0.000 2.572 223 M HA 0.577 5.058 4.480 0.002 0.000 0.299 223 M C -0.708 175.611 176.300 0.032 0.000 1.205 223 M CA -0.971 54.415 55.300 0.144 0.000 0.876 223 M CB 2.194 34.900 32.600 0.176 0.000 1.728 223 M HN 0.014 nan 8.290 nan 0.000 0.458 224 L N 3.542 124.647 121.223 -0.196 0.000 2.282 224 L HA 0.619 4.961 4.340 0.002 0.000 0.288 224 L C -1.229 175.442 176.870 -0.332 0.000 1.033 224 L CA -0.370 54.238 54.840 -0.386 0.000 0.807 224 L CB 0.982 42.419 42.059 -1.037 0.000 1.209 224 L HN 0.685 nan 8.230 nan 0.000 0.423 225 I N 5.719 126.127 120.570 -0.270 0.000 2.404 225 I HA 0.364 4.535 4.170 0.002 0.000 0.293 225 I C -0.387 175.610 176.117 -0.199 0.000 0.992 225 I CA -0.587 60.500 61.300 -0.355 0.000 1.149 225 I CB 2.006 39.661 38.000 -0.575 0.000 1.315 225 I HN 0.377 nan 8.210 nan 0.000 0.446 226 L N 5.761 126.850 121.223 -0.224 0.000 2.307 226 L HA 0.754 5.095 4.340 0.002 0.000 0.284 226 L C 0.051 176.907 176.870 -0.022 0.000 1.023 226 L CA -0.514 54.267 54.840 -0.099 0.000 0.810 226 L CB 1.662 43.654 42.059 -0.111 0.000 1.231 226 L HN 0.669 nan 8.230 nan 0.000 0.423 227 A N 4.555 127.434 122.820 0.099 0.000 2.356 227 A HA 0.751 5.072 4.320 0.002 0.000 0.323 227 A C -1.092 176.473 177.584 -0.031 0.000 1.119 227 A CA -0.539 51.536 52.037 0.063 0.000 0.790 227 A CB 1.785 21.005 19.000 0.367 0.000 1.273 227 A HN 0.705 nan 8.150 nan 0.000 0.452 228 L N 2.632 123.759 121.223 -0.159 0.000 2.342 228 L HA 0.637 4.978 4.340 0.002 0.000 0.276 228 L C -0.139 176.706 176.870 -0.041 0.000 0.997 228 L CA -0.100 54.703 54.840 -0.062 0.000 0.838 228 L CB 1.518 43.533 42.059 -0.074 0.000 1.224 228 L HN 1.057 nan 8.230 nan 0.000 0.416 229 T N 0.915 115.517 114.554 0.079 0.000 2.838 229 T HA 0.556 4.907 4.350 0.002 0.000 0.292 229 T C -0.161 174.679 174.700 0.233 0.000 1.113 229 T CA -1.002 61.167 62.100 0.114 0.000 1.008 229 T CB 1.642 70.567 68.868 0.095 0.000 1.259 229 T HN 0.511 nan 8.240 nan 0.000 0.520 230 R N 0.516 121.128 120.500 0.186 0.000 2.582 230 R HA 0.429 4.771 4.340 0.002 0.000 0.271 230 R C -0.072 176.208 176.300 -0.034 0.000 1.078 230 R CA -0.808 55.335 56.100 0.072 0.000 1.127 230 R CB 0.416 30.723 30.300 0.012 0.000 1.038 230 R HN 0.523 nan 8.270 nan 0.000 0.500 231 K N 0.593 120.893 120.400 -0.168 0.000 2.448 231 K HA 0.051 4.372 4.320 0.002 0.000 0.278 231 K C 0.855 177.414 176.600 -0.070 0.000 1.009 231 K CA 1.519 57.743 56.287 -0.104 0.000 0.995 231 K CB 0.412 32.823 32.500 -0.149 0.000 0.917 231 K HN 0.728 nan 8.250 nan 0.000 0.481 232 G N 2.887 111.670 108.800 -0.028 0.000 2.199 232 G HA2 -0.291 3.671 3.960 0.002 0.000 0.254 232 G HA3 -0.291 3.671 3.960 0.002 0.000 0.254 232 G C 0.306 175.211 174.900 0.008 0.000 0.982 232 G CA 0.432 45.524 45.100 -0.014 0.000 0.632 232 G HN 0.610 nan 8.290 nan 0.000 0.529 233 Q N 0.131 119.944 119.800 0.022 0.000 2.182 233 Q HA 0.292 4.633 4.340 0.002 0.000 0.270 233 Q C -0.571 175.483 176.000 0.090 0.000 0.861 233 Q CA -0.248 55.583 55.803 0.047 0.000 1.098 233 Q CB 0.527 29.288 28.738 0.038 0.000 1.188 233 Q HN 0.542 nan 8.270 nan 0.000 0.464 234 E N 1.710 121.972 120.200 0.103 0.000 1.985 234 E HA 0.100 4.451 4.350 0.002 0.000 0.268 234 E C -0.520 176.239 176.600 0.264 0.000 1.219 234 E CA 0.014 56.522 56.400 0.180 0.000 0.942 234 E CB 0.396 30.178 29.700 0.136 0.000 1.045 234 E HN 0.230 nan 8.360 nan 0.000 0.413 235 S N 1.806 117.683 115.700 0.295 0.000 2.567 235 S HA 0.658 5.129 4.470 0.002 0.000 0.270 235 S C -1.415 173.224 174.600 0.064 0.000 1.152 235 S CA -1.130 57.206 58.200 0.227 0.000 0.835 235 S CB 0.806 64.079 63.200 0.121 0.000 1.115 235 S HN 0.267 nan 8.310 nan 0.000 0.459 236 F N 2.191 121.888 119.950 -0.421 0.000 2.579 236 F HA 0.629 5.156 4.527 0.001 0.000 0.325 236 F C -0.145 175.436 175.800 -0.365 0.000 1.162 236 F CA -0.783 56.850 58.000 -0.613 0.000 0.946 236 F CB 1.607 39.887 39.000 -1.201 0.000 1.211 236 F HN 0.710 nan 8.300 nan 0.000 0.447 237 N N 2.963 121.121 118.700 -0.902 0.000 2.239 237 N HA 0.132 4.873 4.740 0.002 0.000 0.208 237 N C 1.010 176.032 175.510 -0.813 0.000 1.200 237 N CA 0.358 53.023 53.050 -0.642 0.000 0.895 237 N CB 0.694 39.002 38.487 -0.300 0.000 1.085 237 N HN 0.746 nan 8.380 nan 0.000 0.500 238 G N 0.909 109.027 108.800 -1.138 0.000 2.504 238 G HA2 -0.026 3.935 3.960 0.002 0.000 0.291 238 G HA3 -0.026 3.935 3.960 0.002 0.000 0.291 238 G C -0.070 174.497 174.900 -0.556 0.000 1.345 238 G CA -0.103 44.551 45.100 -0.744 0.000 1.090 238 G HN 0.104 nan 8.290 nan 0.000 0.591 239 Q N -0.960 118.715 119.800 -0.208 0.000 2.290 239 Q HA 0.376 4.717 4.340 0.002 0.000 0.259 239 Q C -0.590 175.451 176.000 0.068 0.000 0.941 239 Q CA -0.676 55.096 55.803 -0.051 0.000 0.912 239 Q CB 2.332 31.039 28.738 -0.051 0.000 1.244 239 Q HN 0.204 nan 8.270 nan 0.000 0.441 240 V N 6.019 126.011 119.914 0.130 0.000 2.479 240 V HA 0.086 4.207 4.120 0.002 0.000 0.281 240 V C -1.435 174.562 176.094 -0.161 0.000 1.031 240 V CA -0.948 61.357 62.300 0.008 0.000 1.038 240 V CB 0.096 31.967 31.823 0.080 0.000 0.981 240 V HN 0.693 nan 8.190 nan 0.000 0.478 241 P HA 0.151 nan 4.420 nan 0.000 0.270 241 P C -0.483 176.779 177.300 -0.063 0.000 1.223 241 P CA -0.491 62.499 63.100 -0.185 0.000 0.785 241 P CB 0.941 32.503 31.700 -0.229 0.000 0.923 242 R N 1.185 121.669 120.500 -0.027 0.000 2.349 242 R HA 0.235 4.576 4.340 0.002 0.000 0.299 242 R C 0.158 176.381 176.300 -0.129 0.000 1.027 242 R CA -0.451 55.605 56.100 -0.073 0.000 0.958 242 R CB 0.551 30.825 30.300 -0.043 0.000 1.047 242 R HN 0.505 nan 8.270 nan 0.000 0.468 243 D N 0.000 120.201 120.400 -0.332 0.000 6.856 243 D HA 0.000 4.641 4.640 0.002 0.000 0.175 243 D CA 0.000 53.693 54.000 -0.512 0.000 0.868 243 D CB 0.000 40.231 40.800 -0.948 0.000 0.688 243 D HN 0.000 nan 8.370 nan 0.000 0.683