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 1c8y_1_A DATA FIRST_RESID 6 DATA SEQUENCE KQGPTSVAYV EVNNNSMLNV GKYTLADGGG NAFDVAVIFA ANINYDTGTK DATA SEQUENCE TAYLHFNENV QRVLDNAVTQ IRPLQQQGIK VLLSVLGNHQ GAGFANFPSQ DATA SEQUENCE QAASAFAKQL SDAVAKYGLD GVDFADEYAE YGNNGTAQPN DSSFVHLVTA DATA SEQUENCE LRANMPDKII SLYNIGPAAS RLSYGGVDVS DKFDYAWNPY YGTWQVPGIA DATA SEQUENCE LPKAQLSPAA VEIGRTSRST VADLARRTVD EGYGVYLTYN LDGGDRTADV DATA SEQUENCE SAFTRELYGS EAVRT 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.575 176.600 -0.042 0.000 0.988 6 K CA 0.000 56.224 56.287 -0.105 0.000 0.838 6 K CB 0.000 32.350 32.500 -0.250 0.000 1.064 7 Q N 1.621 121.441 119.800 0.033 0.000 2.285 7 Q HA 0.683 5.023 4.340 -0.000 0.000 0.269 7 Q C -0.446 175.694 176.000 0.234 0.000 1.030 7 Q CA -0.514 55.349 55.803 0.100 0.000 0.788 7 Q CB 2.171 30.954 28.738 0.076 0.000 1.266 7 Q HN 0.958 nan 8.270 nan 0.000 0.438 8 G N 2.040 110.996 108.800 0.260 0.000 2.356 8 G HA2 0.253 4.213 3.960 -0.000 0.000 0.300 8 G HA3 0.253 4.213 3.960 -0.000 0.000 0.300 8 G C -3.062 172.025 174.900 0.311 0.000 1.331 8 G CA -0.926 44.355 45.100 0.301 0.000 0.905 8 G HN 0.355 nan 8.290 nan 0.000 0.587 9 P HA 0.282 nan 4.420 nan 0.000 0.267 9 P C 0.234 177.686 177.300 0.253 0.000 1.201 9 P CA 0.254 63.467 63.100 0.188 0.000 0.775 9 P CB 0.323 32.089 31.700 0.110 0.000 0.854 10 T N 1.750 116.420 114.554 0.193 0.000 2.799 10 T HA 0.151 4.501 4.350 -0.000 0.000 0.296 10 T C 0.465 175.220 174.700 0.091 0.000 0.947 10 T CA 0.188 62.371 62.100 0.139 0.000 1.141 10 T CB -0.095 68.805 68.868 0.052 0.000 0.891 10 T HN 0.225 nan 8.240 nan 0.000 0.533 11 S N 3.055 118.848 115.700 0.155 0.000 2.499 11 S HA 0.559 5.028 4.470 -0.000 0.000 0.279 11 S C -0.362 174.281 174.600 0.071 0.000 1.219 11 S CA -0.694 57.594 58.200 0.146 0.000 1.062 11 S CB 0.319 63.699 63.200 0.299 0.000 0.978 11 S HN 0.471 nan 8.310 nan 0.000 0.489 12 V N 3.462 123.326 119.914 -0.083 0.000 2.656 12 V HA 0.849 4.969 4.120 -0.000 0.000 0.307 12 V C -0.162 175.757 176.094 -0.292 0.000 1.051 12 V CA -0.805 61.338 62.300 -0.263 0.000 0.893 12 V CB 1.637 33.051 31.823 -0.681 0.000 0.999 12 V HN 0.998 nan 8.190 nan 0.000 0.426 13 A N 3.852 126.469 122.820 -0.339 0.000 2.335 13 A HA 0.795 5.115 4.320 -0.000 0.000 0.304 13 A C -1.411 175.975 177.584 -0.330 0.000 1.118 13 A CA -0.428 51.311 52.037 -0.496 0.000 0.757 13 A CB 0.743 19.143 19.000 -1.000 0.000 1.188 13 A HN 0.751 nan 8.150 nan 0.000 0.460 14 Y N 1.368 121.377 120.300 -0.485 0.000 2.323 14 Y HA 0.492 5.042 4.550 -0.000 0.000 0.331 14 Y C 0.115 175.887 175.900 -0.213 0.000 1.092 14 Y CA -0.336 57.590 58.100 -0.290 0.000 1.150 14 Y CB 1.989 40.299 38.460 -0.249 0.000 1.200 14 Y HN 0.408 nan 8.280 nan 0.000 0.472 15 V N 3.857 123.783 119.914 0.020 0.000 2.483 15 V HA 0.179 4.298 4.120 -0.000 0.000 0.297 15 V C -0.691 175.472 176.094 0.114 0.000 1.027 15 V CA -1.164 61.143 62.300 0.013 0.000 0.855 15 V CB 1.588 33.388 31.823 -0.038 0.000 0.995 15 V HN 0.726 nan 8.190 nan 0.000 0.424 16 E N 2.903 123.178 120.200 0.125 0.000 1.932 16 E HA 0.077 4.427 4.350 -0.000 0.000 0.275 16 E C 1.096 177.766 176.600 0.116 0.000 1.159 16 E CA -0.215 56.309 56.400 0.206 0.000 0.905 16 E CB 1.165 30.976 29.700 0.185 0.000 1.059 16 E HN 0.725 nan 8.360 nan 0.000 0.400 17 V N 0.830 120.800 119.914 0.094 0.000 3.186 17 V HA -0.207 3.913 4.120 -0.000 0.000 0.270 17 V C 1.288 177.397 176.094 0.026 0.000 1.149 17 V CA 1.037 63.355 62.300 0.030 0.000 1.160 17 V CB -0.379 31.435 31.823 -0.014 0.000 0.758 17 V HN 0.473 nan 8.190 nan 0.000 0.516 18 N N 2.337 121.067 118.700 0.051 0.000 2.244 18 N HA -0.074 4.666 4.740 -0.000 0.000 0.183 18 N C 1.349 176.880 175.510 0.035 0.000 1.016 18 N CA 1.815 54.890 53.050 0.041 0.000 0.866 18 N CB -0.268 38.254 38.487 0.058 0.000 0.980 18 N HN 0.724 nan 8.380 nan 0.000 0.430 19 N N -0.509 118.216 118.700 0.043 0.000 2.193 19 N HA 0.089 4.829 4.740 -0.000 0.000 0.210 19 N C -0.600 174.926 175.510 0.027 0.000 1.215 19 N CA -0.032 53.039 53.050 0.034 0.000 0.901 19 N CB 0.581 39.092 38.487 0.040 0.000 1.060 19 N HN 0.180 nan 8.380 nan 0.000 0.508 20 N N -0.521 118.195 118.700 0.026 0.000 2.321 20 N HA 0.244 4.984 4.740 -0.000 0.000 0.290 20 N C -1.256 174.258 175.510 0.006 0.000 1.212 20 N CA -0.524 52.536 53.050 0.017 0.000 0.767 20 N CB 2.090 40.588 38.487 0.019 0.000 1.494 20 N HN -0.197 nan 8.380 nan 0.000 0.479 21 S N 0.750 116.451 115.700 0.002 0.000 2.537 21 S HA 0.203 4.673 4.470 -0.000 0.000 0.275 21 S C 1.116 175.707 174.600 -0.015 0.000 1.272 21 S CA -0.521 57.674 58.200 -0.007 0.000 1.050 21 S CB 0.389 63.587 63.200 -0.004 0.000 0.961 21 S HN 0.466 nan 8.310 nan 0.000 0.496 22 M N 4.303 123.887 119.600 -0.028 0.000 2.213 22 M HA -0.039 4.441 4.480 -0.000 0.000 0.263 22 M C 1.534 177.818 176.300 -0.026 0.000 1.062 22 M CA 1.082 56.358 55.300 -0.040 0.000 1.105 22 M CB -1.157 31.414 32.600 -0.049 0.000 1.385 22 M HN 0.601 nan 8.290 nan 0.000 0.417 23 L N 0.183 121.397 121.223 -0.014 0.000 2.187 23 L HA -0.213 4.127 4.340 -0.000 0.000 0.213 23 L C 1.737 178.616 176.870 0.015 0.000 1.100 23 L CA 1.515 56.354 54.840 -0.002 0.000 0.765 23 L CB -1.964 40.091 42.059 -0.006 0.000 0.904 23 L HN 0.428 nan 8.230 nan 0.000 0.437 24 N N -0.671 118.043 118.700 0.023 0.000 2.205 24 N HA -0.158 4.582 4.740 -0.000 0.000 0.186 24 N C 1.881 177.484 175.510 0.155 0.000 1.015 24 N CA 0.926 54.019 53.050 0.072 0.000 0.862 24 N CB -0.008 38.531 38.487 0.087 0.000 0.986 24 N HN 0.118 nan 8.380 nan 0.000 0.429 25 V N 0.208 120.162 119.914 0.066 0.000 2.490 25 V HA -0.131 3.989 4.120 -0.000 0.000 0.250 25 V C 2.250 178.499 176.094 0.259 0.000 1.061 25 V CA 1.927 64.265 62.300 0.063 0.000 1.064 25 V CB -0.931 30.818 31.823 -0.124 0.000 0.670 25 V HN 0.446 nan 8.190 nan 0.000 0.461 26 G N -0.660 108.225 108.800 0.142 0.000 2.712 26 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.212 26 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.212 26 G C 1.542 176.493 174.900 0.085 0.000 1.142 26 G CA 0.063 45.235 45.100 0.120 0.000 0.789 26 G HN 0.464 nan 8.290 nan 0.000 0.535 27 K N -0.634 119.786 120.400 0.033 0.000 2.283 27 K HA 0.002 4.322 4.320 -0.000 0.000 0.202 27 K C -0.290 176.144 176.600 -0.277 0.000 1.048 27 K CA 0.412 56.590 56.287 -0.181 0.000 0.948 27 K CB -0.029 32.242 32.500 -0.382 0.000 0.742 27 K HN 0.415 nan 8.250 nan 0.000 0.458 28 Y N 0.961 121.334 120.300 0.121 0.000 2.328 28 Y HA 0.161 4.710 4.550 -0.000 0.000 0.337 28 Y C 0.641 176.544 175.900 0.004 0.000 1.008 28 Y CA -0.746 57.393 58.100 0.064 0.000 1.129 28 Y CB 1.345 39.858 38.460 0.088 0.000 1.185 28 Y HN -0.073 nan 8.280 nan 0.000 0.476 29 T N 0.372 114.974 114.554 0.079 0.000 2.864 29 T HA 0.705 5.055 4.350 -0.000 0.000 0.289 29 T C -0.790 173.900 174.700 -0.018 0.000 1.082 29 T CA -1.153 60.953 62.100 0.010 0.000 1.009 29 T CB 1.069 69.933 68.868 -0.007 0.000 1.234 29 T HN 0.448 nan 8.240 nan 0.000 0.526 30 L N 1.544 122.737 121.223 -0.049 0.000 2.326 30 L HA 0.533 4.873 4.340 -0.000 0.000 0.278 30 L C 1.856 178.705 176.870 -0.034 0.000 1.092 30 L CA -0.890 53.921 54.840 -0.048 0.000 0.810 30 L CB 0.899 42.918 42.059 -0.065 0.000 1.153 30 L HN 1.034 nan 8.230 nan 0.000 0.439 31 A N 1.764 124.568 122.820 -0.027 0.000 1.902 31 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 31 A C 0.870 178.442 177.584 -0.021 0.000 1.181 31 A CA 1.174 53.197 52.037 -0.022 0.000 0.623 31 A CB -0.268 18.720 19.000 -0.020 0.000 0.818 31 A HN 0.772 nan 8.150 nan 0.000 0.443 32 D N -1.765 118.623 120.400 -0.020 0.000 2.456 32 D HA 0.452 5.092 4.640 -0.000 0.000 0.219 32 D C 0.779 177.065 176.300 -0.023 0.000 1.126 32 D CA 0.896 54.886 54.000 -0.017 0.000 0.890 32 D CB 0.260 41.054 40.800 -0.010 0.000 1.025 32 D HN 0.408 nan 8.370 nan 0.000 0.511 33 G N 2.132 110.917 108.800 -0.025 0.000 2.481 33 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.200 33 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.200 33 G C 1.091 175.969 174.900 -0.037 0.000 1.012 33 G CA 0.212 45.293 45.100 -0.032 0.000 0.676 33 G HN 1.361 nan 8.290 nan 0.000 0.488 34 G N 0.046 108.822 108.800 -0.039 0.000 2.162 34 G HA2 0.202 4.162 3.960 -0.000 0.000 0.260 34 G HA3 0.202 4.162 3.960 -0.000 0.000 0.260 34 G C 1.393 176.265 174.900 -0.046 0.000 0.976 34 G CA 1.121 46.200 45.100 -0.036 0.000 0.655 34 G HN 2.092 nan 8.290 nan 0.000 0.533 35 G N -0.398 108.359 108.800 -0.073 0.000 2.606 35 G HA2 0.453 4.413 3.960 -0.000 0.000 0.252 35 G HA3 0.453 4.413 3.960 -0.000 0.000 0.252 35 G C 0.127 174.966 174.900 -0.102 0.000 1.206 35 G CA -0.056 44.985 45.100 -0.099 0.000 0.861 35 G HN 0.564 nan 8.290 nan 0.000 0.561 36 N N -0.121 118.527 118.700 -0.086 0.000 2.492 36 N HA 0.320 5.060 4.740 -0.000 0.000 0.262 36 N C 1.226 176.676 175.510 -0.100 0.000 1.202 36 N CA 0.201 53.230 53.050 -0.036 0.000 0.926 36 N CB 1.381 39.884 38.487 0.026 0.000 1.078 36 N HN 0.524 nan 8.380 nan 0.000 0.454 37 A N 2.387 125.160 122.820 -0.077 0.000 2.016 37 A HA 0.075 4.395 4.320 -0.000 0.000 0.217 37 A C -0.129 177.267 177.584 -0.313 0.000 1.162 37 A CA 0.901 52.793 52.037 -0.242 0.000 0.662 37 A CB -0.099 18.633 19.000 -0.446 0.000 0.812 37 A HN 0.561 nan 8.150 nan 0.000 0.450 38 F N -0.651 119.397 119.950 0.164 0.000 2.507 38 F HA 0.397 4.924 4.527 -0.000 0.000 0.325 38 F C 0.370 176.206 175.800 0.060 0.000 1.116 38 F CA -1.163 56.912 58.000 0.125 0.000 0.930 38 F CB 1.689 40.742 39.000 0.090 0.000 1.146 38 F HN 0.000 nan 8.300 nan 0.000 0.447 39 D N 1.169 121.699 120.400 0.217 0.000 2.338 39 D HA 0.127 4.766 4.640 -0.000 0.000 0.208 39 D C 0.005 176.364 176.300 0.099 0.000 0.997 39 D CA 1.033 55.107 54.000 0.123 0.000 0.880 39 D CB 0.994 41.853 40.800 0.099 0.000 0.980 39 D HN 0.102 nan 8.370 nan 0.000 0.509 40 V N 0.716 120.672 119.914 0.070 0.000 2.709 40 V HA 0.676 4.796 4.120 -0.000 0.000 0.308 40 V C -0.599 175.461 176.094 -0.055 0.000 1.062 40 V CA -1.125 61.184 62.300 0.015 0.000 0.901 40 V CB 2.030 33.845 31.823 -0.013 0.000 1.003 40 V HN 0.066 nan 8.190 nan 0.000 0.425 41 A N 3.695 126.473 122.820 -0.071 0.000 2.331 41 A HA 0.889 5.209 4.320 -0.000 0.000 0.320 41 A C -0.976 176.503 177.584 -0.175 0.000 1.138 41 A CA -0.580 51.372 52.037 -0.142 0.000 0.790 41 A CB 1.656 20.597 19.000 -0.098 0.000 1.206 41 A HN 0.723 nan 8.150 nan 0.000 0.470 42 V N 4.019 123.762 119.914 -0.285 0.000 2.409 42 V HA 0.280 4.400 4.120 -0.000 0.000 0.291 42 V C -0.151 175.796 176.094 -0.246 0.000 1.020 42 V CA -0.232 61.845 62.300 -0.372 0.000 0.848 42 V CB 1.339 32.612 31.823 -0.916 0.000 0.990 42 V HN 0.765 nan 8.190 nan 0.000 0.430 43 I N 5.568 126.048 120.570 -0.151 0.000 2.406 43 I HA 0.175 4.345 4.170 -0.000 0.000 0.293 43 I C -0.453 175.668 176.117 0.008 0.000 1.101 43 I CA 0.390 61.641 61.300 -0.082 0.000 1.334 43 I CB -0.023 37.896 38.000 -0.135 0.000 1.421 43 I HN 0.495 nan 8.210 nan 0.000 0.513 44 F N 7.209 127.117 119.950 -0.069 0.000 2.361 44 F HA 0.732 5.259 4.527 -0.000 0.000 0.364 44 F C 0.014 175.830 175.800 0.028 0.000 1.117 44 F CA -0.360 57.655 58.000 0.025 0.000 1.071 44 F CB 0.860 39.961 39.000 0.168 0.000 1.188 44 F HN 0.480 nan 8.300 nan 0.000 0.464 45 A N 4.061 126.721 122.820 -0.266 0.000 2.594 45 A HA 0.800 5.119 4.320 -0.000 0.000 0.296 45 A C -1.342 176.128 177.584 -0.189 0.000 1.061 45 A CA -0.312 51.488 52.037 -0.394 0.000 0.689 45 A CB 0.596 18.951 19.000 -1.075 0.000 1.280 45 A HN 1.103 nan 8.150 nan 0.000 0.406 46 A N 1.424 124.203 122.820 -0.068 0.000 2.249 46 A HA 0.831 5.151 4.320 -0.000 0.000 0.281 46 A C 0.228 177.896 177.584 0.141 0.000 1.127 46 A CA 0.044 52.149 52.037 0.113 0.000 0.833 46 A CB 0.227 19.390 19.000 0.272 0.000 1.140 46 A HN 1.374 nan 8.150 nan 0.000 0.502 47 N N -1.322 117.515 118.700 0.229 0.000 2.825 47 N HA 0.342 5.082 4.740 -0.000 0.000 0.253 47 N C -1.581 174.084 175.510 0.258 0.000 1.426 47 N CA -0.605 52.578 53.050 0.222 0.000 0.851 47 N CB 1.831 40.399 38.487 0.134 0.000 1.470 47 N HN 0.595 nan 8.380 nan 0.000 0.517 48 I N 1.095 121.755 120.570 0.150 0.000 2.297 48 I HA 0.273 4.443 4.170 -0.000 0.000 0.291 48 I C -0.934 175.041 176.117 -0.236 0.000 1.033 48 I CA -0.300 61.002 61.300 0.004 0.000 1.253 48 I CB -0.071 37.795 38.000 -0.223 0.000 1.396 48 I HN 0.426 nan 8.210 nan 0.000 0.476 49 N N 5.672 124.126 118.700 -0.410 0.000 2.485 49 N HA 0.403 5.143 4.740 -0.000 0.000 0.280 49 N C -1.675 173.554 175.510 -0.468 0.000 1.205 49 N CA -0.222 52.477 53.050 -0.586 0.000 0.959 49 N CB 0.838 38.698 38.487 -1.045 0.000 1.206 49 N HN 0.476 nan 8.380 nan 0.000 0.545 50 Y N 0.006 120.101 120.300 -0.342 0.000 2.373 50 Y HA 0.256 4.806 4.550 -0.000 0.000 0.336 50 Y C -1.221 174.751 175.900 0.119 0.000 0.979 50 Y CA -1.127 56.906 58.100 -0.111 0.000 1.080 50 Y CB 1.152 39.520 38.460 -0.153 0.000 1.190 50 Y HN 0.414 nan 8.280 nan 0.000 0.446 51 D N 4.216 124.415 120.400 -0.335 0.000 2.428 51 D HA 0.140 4.780 4.640 -0.000 0.000 0.221 51 D C 0.519 176.396 176.300 -0.705 0.000 1.123 51 D CA 0.117 53.939 54.000 -0.297 0.000 0.869 51 D CB 1.413 42.123 40.800 -0.151 0.000 1.032 51 D HN 0.799 nan 8.370 nan 0.000 0.506 52 T N 1.976 116.230 114.554 -0.500 0.000 2.759 52 T HA -0.091 4.259 4.350 -0.000 0.000 0.269 52 T C 1.832 176.415 174.700 -0.194 0.000 1.042 52 T CA 1.175 63.082 62.100 -0.322 0.000 1.140 52 T CB -0.114 68.714 68.868 -0.066 0.000 0.864 52 T HN 0.535 nan 8.240 nan 0.000 0.455 53 G N 2.003 110.708 108.800 -0.158 0.000 2.480 53 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.216 53 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.216 53 G C 1.800 176.645 174.900 -0.093 0.000 1.200 53 G CA 1.644 46.684 45.100 -0.099 0.000 0.782 53 G HN 0.618 nan 8.290 nan 0.000 0.554 54 T N -1.933 112.549 114.554 -0.120 0.000 3.100 54 T HA 0.194 4.543 4.350 -0.000 0.000 0.253 54 T C 1.020 175.675 174.700 -0.074 0.000 1.118 54 T CA 0.788 62.841 62.100 -0.079 0.000 1.058 54 T CB -0.149 68.678 68.868 -0.069 0.000 0.953 54 T HN 0.446 nan 8.240 nan 0.000 0.515 55 K N 1.089 121.386 120.400 -0.172 0.000 3.096 55 K HA -0.120 4.200 4.320 -0.000 0.000 0.266 55 K C -0.800 175.811 176.600 0.017 0.000 1.043 55 K CA 0.624 56.845 56.287 -0.110 0.000 0.758 55 K CB -2.458 30.095 32.500 0.088 0.000 1.260 55 K HN 0.484 nan 8.250 nan 0.000 0.481 56 T N 0.199 114.680 114.554 -0.122 0.000 2.848 56 T HA 0.566 4.916 4.350 -0.000 0.000 0.285 56 T C -0.049 174.758 174.700 0.179 0.000 0.995 56 T CA -0.272 61.889 62.100 0.103 0.000 0.970 56 T CB 1.732 70.663 68.868 0.104 0.000 0.976 56 T HN 0.356 nan 8.240 nan 0.000 0.441 57 A N 2.951 125.936 122.820 0.273 0.000 2.366 57 A HA 0.774 5.094 4.320 -0.000 0.000 0.249 57 A C -0.725 177.064 177.584 0.342 0.000 1.084 57 A CA -0.236 51.902 52.037 0.168 0.000 0.794 57 A CB -0.022 18.837 19.000 -0.235 0.000 1.034 57 A HN 0.977 nan 8.150 nan 0.000 0.491 58 Y N -1.519 118.905 120.300 0.207 0.000 2.641 58 Y HA 0.573 5.123 4.550 -0.000 0.000 0.333 58 Y C -1.308 174.890 175.900 0.496 0.000 1.174 58 Y CA -1.629 56.699 58.100 0.379 0.000 1.057 58 Y CB 0.556 39.129 38.460 0.187 0.000 1.322 58 Y HN 0.622 nan 8.280 nan 0.000 0.457 59 L N 4.381 125.951 121.223 0.578 0.000 2.360 59 L HA 0.377 4.717 4.340 -0.000 0.000 0.276 59 L C -0.441 176.483 176.870 0.090 0.000 1.121 59 L CA 0.267 55.297 54.840 0.316 0.000 0.845 59 L CB 0.058 42.153 42.059 0.059 0.000 1.143 59 L HN 0.902 nan 8.230 nan 0.000 0.452 60 H N 5.045 124.065 119.070 -0.084 0.000 2.637 60 H HA 0.420 4.976 4.556 -0.000 0.000 0.363 60 H C -1.790 173.527 175.328 -0.019 0.000 1.131 60 H CA -0.784 55.193 56.048 -0.119 0.000 1.183 60 H CB 1.258 31.005 29.762 -0.025 0.000 1.637 60 H HN 0.441 nan 8.280 nan 0.000 0.531 61 F N 3.635 123.238 119.950 -0.578 0.000 2.449 61 F HA 0.161 4.688 4.527 -0.000 0.000 0.342 61 F C 0.517 175.873 175.800 -0.739 0.000 1.127 61 F CA -1.273 56.421 58.000 -0.510 0.000 0.975 61 F CB 1.067 39.918 39.000 -0.248 0.000 1.146 61 F HN 0.598 nan 8.300 nan 0.000 0.444 62 N N 1.312 119.809 118.700 -0.339 0.000 2.317 62 N HA 0.024 4.763 4.740 -0.000 0.000 0.245 62 N C 0.913 176.411 175.510 -0.019 0.000 1.294 62 N CA -0.104 52.880 53.050 -0.110 0.000 0.924 62 N CB 0.226 38.735 38.487 0.037 0.000 1.186 62 N HN 0.717 nan 8.380 nan 0.000 0.495 63 E N -0.648 119.571 120.200 0.033 0.000 2.118 63 E HA -0.299 4.051 4.350 -0.000 0.000 0.195 63 E C 0.659 177.258 176.600 -0.002 0.000 0.992 63 E CA 1.214 57.630 56.400 0.028 0.000 0.804 63 E CB -0.412 29.311 29.700 0.039 0.000 0.741 63 E HN 0.533 nan 8.360 nan 0.000 0.458 64 N N 1.075 119.768 118.700 -0.010 0.000 2.106 64 N HA -0.097 4.642 4.740 -0.000 0.000 0.188 64 N C 2.143 177.609 175.510 -0.073 0.000 1.029 64 N CA 1.444 54.477 53.050 -0.028 0.000 0.848 64 N CB -0.279 38.200 38.487 -0.013 0.000 1.007 64 N HN 0.095 nan 8.380 nan 0.000 0.423 65 V N 1.669 121.525 119.914 -0.097 0.000 2.295 65 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 65 V C 2.588 178.517 176.094 -0.276 0.000 1.049 65 V CA 1.573 63.754 62.300 -0.199 0.000 1.024 65 V CB -0.582 31.119 31.823 -0.202 0.000 0.648 65 V HN 0.231 nan 8.190 nan 0.000 0.447 66 Q N 0.428 120.140 119.800 -0.147 0.000 2.096 66 Q HA -0.240 4.100 4.340 -0.000 0.000 0.204 66 Q C 2.232 178.159 176.000 -0.122 0.000 0.982 66 Q CA 2.077 57.816 55.803 -0.106 0.000 0.850 66 Q CB -0.394 28.377 28.738 0.055 0.000 0.901 66 Q HN 0.498 nan 8.270 nan 0.000 0.422 67 R N -0.496 119.957 120.500 -0.079 0.000 2.091 67 R HA -0.105 4.235 4.340 -0.000 0.000 0.238 67 R C 2.159 178.406 176.300 -0.089 0.000 1.136 67 R CA 1.615 57.680 56.100 -0.058 0.000 0.959 67 R CB -1.084 29.196 30.300 -0.035 0.000 0.856 67 R HN 0.314 nan 8.270 nan 0.000 0.437 68 V N -0.285 119.550 119.914 -0.131 0.000 2.548 68 V HA -0.095 4.024 4.120 -0.000 0.000 0.249 68 V C 1.702 177.679 176.094 -0.194 0.000 1.055 68 V CA 1.410 63.627 62.300 -0.140 0.000 1.065 68 V CB -0.268 31.473 31.823 -0.138 0.000 0.681 68 V HN 0.276 nan 8.190 nan 0.000 0.462 69 L N 0.483 121.501 121.223 -0.341 0.000 2.072 69 L HA -0.023 4.317 4.340 -0.000 0.000 0.205 69 L C 2.315 179.055 176.870 -0.218 0.000 1.079 69 L CA 2.057 56.566 54.840 -0.552 0.000 0.752 69 L CB -1.437 39.880 42.059 -1.237 0.000 0.906 69 L HN 0.367 nan 8.230 nan 0.000 0.436 70 D N -0.389 119.948 120.400 -0.106 0.000 2.218 70 D HA -0.111 4.528 4.640 -0.000 0.000 0.204 70 D C 0.984 177.312 176.300 0.047 0.000 0.976 70 D CA 0.854 54.891 54.000 0.063 0.000 0.853 70 D CB -0.057 40.770 40.800 0.046 0.000 0.939 70 D HN 0.344 nan 8.370 nan 0.000 0.481 71 N N 0.314 119.012 118.700 -0.003 0.000 2.453 71 N HA 0.203 4.943 4.740 -0.000 0.000 0.270 71 N C 1.034 176.542 175.510 -0.003 0.000 1.195 71 N CA -0.056 52.995 53.050 0.001 0.000 0.902 71 N CB 1.096 39.576 38.487 -0.013 0.000 1.186 71 N HN -0.010 nan 8.380 nan 0.000 0.510 72 A N 0.622 123.452 122.820 0.017 0.000 1.948 72 A HA -0.184 4.136 4.320 -0.000 0.000 0.220 72 A C 2.289 179.882 177.584 0.014 0.000 1.177 72 A CA 1.947 53.995 52.037 0.018 0.000 0.636 72 A CB -0.678 18.369 19.000 0.077 0.000 0.815 72 A HN 0.261 nan 8.150 nan 0.000 0.449 73 V N -2.067 117.859 119.914 0.020 0.000 2.594 73 V HA -0.154 3.965 4.120 -0.000 0.000 0.253 73 V C 2.050 178.147 176.094 0.005 0.000 1.069 73 V CA 2.547 64.855 62.300 0.013 0.000 1.082 73 V CB -1.620 30.212 31.823 0.014 0.000 0.680 73 V HN 0.691 nan 8.190 nan 0.000 0.469 74 T N -4.019 110.535 114.554 0.001 0.000 3.000 74 T HA 0.140 4.490 4.350 -0.000 0.000 0.248 74 T C 1.774 176.469 174.700 -0.009 0.000 1.034 74 T CA 0.293 62.391 62.100 -0.003 0.000 1.060 74 T CB 0.128 68.994 68.868 -0.003 0.000 0.983 74 T HN 0.441 nan 8.240 nan 0.000 0.482 75 Q N 0.314 120.105 119.800 -0.016 0.000 2.373 75 Q HA 0.443 4.782 4.340 -0.000 0.000 0.210 75 Q C 1.880 177.863 176.000 -0.029 0.000 0.913 75 Q CA 0.554 56.341 55.803 -0.026 0.000 0.911 75 Q CB 0.524 29.237 28.738 -0.041 0.000 1.040 75 Q HN 0.557 nan 8.270 nan 0.000 0.521 76 I N -0.677 119.879 120.570 -0.023 0.000 3.570 76 I HA 0.050 4.220 4.170 -0.000 0.000 0.270 76 I C 2.402 178.515 176.117 -0.006 0.000 1.162 76 I CA -0.161 61.126 61.300 -0.021 0.000 1.413 76 I CB -0.032 37.951 38.000 -0.027 0.000 1.437 76 I HN -0.012 nan 8.210 nan 0.000 0.457 77 R N 2.411 122.912 120.500 0.001 0.000 2.113 77 R HA -0.183 4.156 4.340 -0.000 0.000 0.244 77 R C -0.593 175.711 176.300 0.005 0.000 1.142 77 R CA 2.365 58.469 56.100 0.006 0.000 0.953 77 R CB -1.358 28.947 30.300 0.008 0.000 0.860 77 R HN 0.213 nan 8.270 nan 0.000 0.438 78 P HA -0.152 nan 4.420 nan 0.000 0.216 78 P C 1.433 178.738 177.300 0.009 0.000 1.150 78 P CA 0.955 64.058 63.100 0.004 0.000 0.837 78 P CB -0.111 31.589 31.700 0.001 0.000 0.786 79 L N 0.085 121.313 121.223 0.008 0.000 2.046 79 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 79 L C 2.841 179.723 176.870 0.021 0.000 1.077 79 L CA 1.824 56.674 54.840 0.016 0.000 0.747 79 L CB -1.830 40.234 42.059 0.008 0.000 0.896 79 L HN -0.009 nan 8.230 nan 0.000 0.432 80 Q N -1.394 118.415 119.800 0.016 0.000 2.084 80 Q HA -0.215 4.125 4.340 -0.000 0.000 0.202 80 Q C 2.141 178.152 176.000 0.018 0.000 0.978 80 Q CA 1.090 56.904 55.803 0.019 0.000 0.844 80 Q CB -0.153 28.594 28.738 0.015 0.000 0.898 80 Q HN 0.520 nan 8.270 nan 0.000 0.426 81 Q N 0.749 120.557 119.800 0.014 0.000 2.112 81 Q HA -0.238 4.102 4.340 -0.000 0.000 0.206 81 Q C 1.873 177.880 176.000 0.013 0.000 0.987 81 Q CA 1.790 57.600 55.803 0.011 0.000 0.858 81 Q CB -0.288 28.454 28.738 0.008 0.000 0.905 81 Q HN 0.622 nan 8.270 nan 0.000 0.420 82 Q N -0.746 119.064 119.800 0.016 0.000 2.415 82 Q HA 0.166 4.506 4.340 -0.000 0.000 0.206 82 Q C 0.546 176.559 176.000 0.022 0.000 0.946 82 Q CA 0.723 56.536 55.803 0.017 0.000 0.951 82 Q CB 0.244 28.994 28.738 0.020 0.000 1.026 82 Q HN 0.340 nan 8.270 nan 0.000 0.510 83 G N 1.010 109.825 108.800 0.025 0.000 2.131 83 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.223 83 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.223 83 G C -0.113 174.813 174.900 0.043 0.000 0.990 83 G CA 0.065 45.183 45.100 0.030 0.000 0.671 83 G HN 0.397 nan 8.290 nan 0.000 0.521 84 I N 0.252 120.850 120.570 0.047 0.000 2.359 84 I HA 0.405 4.575 4.170 -0.000 0.000 0.294 84 I C 0.376 176.523 176.117 0.050 0.000 0.987 84 I CA -1.010 60.325 61.300 0.060 0.000 1.225 84 I CB 1.507 39.547 38.000 0.068 0.000 1.366 84 I HN -0.147 nan 8.210 nan 0.000 0.466 85 K N 4.475 124.912 120.400 0.061 0.000 2.249 85 K HA 0.440 4.760 4.320 -0.000 0.000 0.280 85 K C -0.961 175.661 176.600 0.036 0.000 1.033 85 K CA -0.187 56.137 56.287 0.062 0.000 0.946 85 K CB 1.194 33.757 32.500 0.105 0.000 1.005 85 K HN 0.300 nan 8.250 nan 0.000 0.469 86 V N 5.056 124.982 119.914 0.020 0.000 2.448 86 V HA 0.433 4.553 4.120 -0.000 0.000 0.295 86 V C -0.811 175.275 176.094 -0.013 0.000 1.025 86 V CA -1.015 61.277 62.300 -0.012 0.000 0.859 86 V CB 1.249 33.056 31.823 -0.027 0.000 0.988 86 V HN 0.449 nan 8.190 nan 0.000 0.431 87 L N 4.770 125.973 121.223 -0.033 0.000 2.333 87 L HA 0.625 4.965 4.340 -0.000 0.000 0.269 87 L C -0.535 176.286 176.870 -0.082 0.000 1.010 87 L CA -0.584 54.237 54.840 -0.031 0.000 0.818 87 L CB 1.711 43.783 42.059 0.022 0.000 1.306 87 L HN 0.565 nan 8.230 nan 0.000 0.430 88 L N 1.366 122.536 121.223 -0.088 0.000 2.265 88 L HA 0.542 4.882 4.340 -0.000 0.000 0.289 88 L C 0.168 176.984 176.870 -0.090 0.000 1.033 88 L CA 0.361 55.132 54.840 -0.115 0.000 0.814 88 L CB 1.200 43.180 42.059 -0.132 0.000 1.203 88 L HN 0.617 nan 8.230 nan 0.000 0.423 89 S N 3.616 119.282 115.700 -0.057 0.000 2.584 89 S HA 0.686 5.156 4.470 -0.000 0.000 0.273 89 S C -0.597 174.011 174.600 0.014 0.000 1.311 89 S CA -0.517 57.698 58.200 0.025 0.000 1.034 89 S CB 0.699 64.015 63.200 0.193 0.000 0.939 89 S HN 0.482 nan 8.310 nan 0.000 0.513 90 V N 5.461 125.433 119.914 0.096 0.000 2.483 90 V HA 0.578 4.698 4.120 -0.000 0.000 0.297 90 V C -0.503 175.885 176.094 0.490 0.000 1.027 90 V CA -0.728 61.731 62.300 0.264 0.000 0.855 90 V CB 1.265 33.271 31.823 0.304 0.000 0.995 90 V HN 0.799 nan 8.190 nan 0.000 0.424 91 L N 3.660 125.056 121.223 0.287 0.000 2.323 91 L HA 0.982 5.322 4.340 -0.000 0.000 0.265 91 L C 0.723 177.612 176.870 0.031 0.000 1.012 91 L CA 0.127 55.071 54.840 0.174 0.000 0.820 91 L CB 2.050 44.067 42.059 -0.070 0.000 1.334 91 L HN 0.717 nan 8.230 nan 0.000 0.427 92 G N 0.574 109.311 108.800 -0.106 0.000 2.594 92 G HA2 0.149 4.109 3.960 -0.000 0.000 0.243 92 G HA3 0.149 4.109 3.960 -0.000 0.000 0.243 92 G C -0.091 174.686 174.900 -0.205 0.000 1.229 92 G CA -0.094 44.839 45.100 -0.279 0.000 0.843 92 G HN 0.668 nan 8.290 nan 0.000 0.578 93 N N -0.506 118.043 118.700 -0.252 0.000 2.451 93 N HA 0.051 4.790 4.740 -0.000 0.000 0.271 93 N C 0.350 175.819 175.510 -0.068 0.000 1.410 93 N CA -0.551 52.404 53.050 -0.158 0.000 0.884 93 N CB -0.310 38.145 38.487 -0.053 0.000 1.332 93 N HN 0.658 nan 8.380 nan 0.000 0.498 94 H N -0.795 118.220 119.070 -0.093 0.000 2.921 94 H HA -0.177 4.379 4.556 -0.000 0.000 0.281 94 H C -0.212 175.049 175.328 -0.112 0.000 1.165 94 H CA 0.917 56.910 56.048 -0.091 0.000 1.151 94 H CB -1.506 28.214 29.762 -0.070 0.000 1.311 94 H HN 0.585 nan 8.280 nan 0.000 0.361 95 Q N -0.312 119.440 119.800 -0.080 0.000 2.179 95 Q HA 0.327 4.667 4.340 -0.000 0.000 0.213 95 Q C 1.774 177.683 176.000 -0.152 0.000 0.833 95 Q CA 0.405 56.171 55.803 -0.062 0.000 0.990 95 Q CB 1.444 30.168 28.738 -0.024 0.000 1.132 95 Q HN 0.614 nan 8.270 nan 0.000 0.493 96 G N 1.174 109.806 108.800 -0.280 0.000 2.336 96 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.233 96 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.233 96 G C 0.356 174.901 174.900 -0.592 0.000 1.053 96 G CA -0.128 44.730 45.100 -0.402 0.000 0.625 96 G HN 0.522 nan 8.290 nan 0.000 0.511 97 A N 0.739 123.186 122.820 -0.621 0.000 2.366 97 A HA 0.800 5.120 4.320 -0.000 0.000 0.272 97 A C 0.705 177.841 177.584 -0.747 0.000 1.135 97 A CA 1.125 52.758 52.037 -0.673 0.000 0.804 97 A CB 0.856 19.547 19.000 -0.516 0.000 1.064 97 A HN 1.956 nan 8.150 nan 0.000 0.499 98 G N -0.034 108.305 108.800 -0.768 0.000 2.725 98 G HA2 0.518 4.478 3.960 -0.000 0.000 0.288 98 G HA3 0.518 4.478 3.960 -0.000 0.000 0.288 98 G C -0.169 174.483 174.900 -0.413 0.000 1.399 98 G CA -0.593 44.022 45.100 -0.809 0.000 0.859 98 G HN 0.349 nan 8.290 nan 0.000 0.479 99 F N 0.478 120.458 119.950 0.049 0.000 2.333 99 F HA 0.092 4.619 4.527 -0.000 0.000 0.300 99 F C 2.578 178.544 175.800 0.275 0.000 1.083 99 F CA 1.027 59.181 58.000 0.257 0.000 1.395 99 F CB -0.289 38.792 39.000 0.135 0.000 1.056 99 F HN 0.427 nan 8.300 nan 0.000 0.529 100 A N -0.005 122.983 122.820 0.279 0.000 2.308 100 A HA 0.093 4.413 4.320 -0.000 0.000 0.217 100 A C 1.124 178.742 177.584 0.056 0.000 1.216 100 A CA 0.341 52.447 52.037 0.116 0.000 0.864 100 A CB -1.110 17.809 19.000 -0.136 0.000 0.902 100 A HN 0.561 nan 8.150 nan 0.000 0.499 101 N N -1.849 116.924 118.700 0.122 0.000 2.365 101 N HA 0.257 4.996 4.740 -0.000 0.000 0.257 101 N C -0.915 174.575 175.510 -0.033 0.000 1.287 101 N CA -0.491 52.568 53.050 0.016 0.000 0.882 101 N CB 0.056 38.572 38.487 0.049 0.000 1.250 101 N HN 0.081 nan 8.380 nan 0.000 0.507 102 F N 2.055 122.035 119.950 0.049 0.000 2.538 102 F HA 0.214 4.741 4.527 -0.000 0.000 0.371 102 F C -0.778 175.051 175.800 0.048 0.000 1.087 102 F CA -1.677 56.355 58.000 0.055 0.000 1.250 102 F CB 0.950 40.011 39.000 0.102 0.000 1.110 102 F HN 0.094 nan 8.300 nan 0.000 0.570 103 P HA -0.066 nan 4.420 nan 0.000 0.223 103 P C -0.264 177.115 177.300 0.132 0.000 1.151 103 P CA 0.935 64.114 63.100 0.131 0.000 0.787 103 P CB 0.315 32.078 31.700 0.105 0.000 0.788 104 S N -2.863 112.935 115.700 0.164 0.000 2.672 104 S HA 0.211 4.681 4.470 -0.000 0.000 0.271 104 S C 0.903 175.511 174.600 0.014 0.000 1.171 104 S CA -0.734 57.520 58.200 0.089 0.000 0.817 104 S CB 1.407 64.637 63.200 0.050 0.000 1.150 104 S HN -0.185 nan 8.310 nan 0.000 0.478 105 Q N 0.561 120.228 119.800 -0.221 0.000 2.050 105 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 105 Q C 1.805 177.676 176.000 -0.216 0.000 0.980 105 Q CA 2.143 57.621 55.803 -0.543 0.000 0.840 105 Q CB -0.596 27.724 28.738 -0.698 0.000 0.898 105 Q HN 0.833 nan 8.270 nan 0.000 0.424 106 Q N -0.340 119.394 119.800 -0.110 0.000 2.084 106 Q HA -0.122 4.218 4.340 -0.000 0.000 0.202 106 Q C 2.066 178.068 176.000 0.004 0.000 0.978 106 Q CA 1.503 57.281 55.803 -0.042 0.000 0.844 106 Q CB -0.206 28.528 28.738 -0.007 0.000 0.898 106 Q HN 0.436 nan 8.270 nan 0.000 0.426 107 A N 1.293 124.146 122.820 0.054 0.000 1.877 107 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 107 A C 2.347 179.927 177.584 -0.006 0.000 1.186 107 A CA 1.627 53.761 52.037 0.162 0.000 0.620 107 A CB -0.892 18.294 19.000 0.311 0.000 0.822 107 A HN 0.396 nan 8.150 nan 0.000 0.443 108 A N -0.868 121.792 122.820 -0.268 0.000 1.902 108 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 108 A C 2.494 179.884 177.584 -0.323 0.000 1.181 108 A CA 2.258 53.826 52.037 -0.781 0.000 0.623 108 A CB -1.025 17.730 19.000 -0.408 0.000 0.818 108 A HN 0.565 nan 8.150 nan 0.000 0.443 109 S N -0.506 115.109 115.700 -0.141 0.000 2.382 109 S HA -0.056 4.413 4.470 -0.000 0.000 0.228 109 S C 2.157 176.757 174.600 -0.001 0.000 1.027 109 S CA 1.554 59.718 58.200 -0.061 0.000 0.991 109 S CB -0.471 62.697 63.200 -0.054 0.000 0.823 109 S HN 0.824 nan 8.310 nan 0.000 0.469 110 A N 0.288 123.133 122.820 0.042 0.000 1.933 110 A HA -0.014 4.305 4.320 -0.000 0.000 0.218 110 A C 1.944 179.633 177.584 0.175 0.000 1.175 110 A CA 1.538 53.638 52.037 0.105 0.000 0.628 110 A CB -0.959 18.126 19.000 0.142 0.000 0.814 110 A HN 0.655 nan 8.150 nan 0.000 0.444 111 F N 0.846 120.826 119.950 0.050 0.000 2.186 111 F HA 0.041 4.568 4.527 -0.000 0.000 0.299 111 F C 2.474 178.340 175.800 0.110 0.000 1.090 111 F CA 0.770 58.858 58.000 0.146 0.000 1.307 111 F CB -0.417 38.731 39.000 0.248 0.000 1.019 111 F HN 0.239 nan 8.300 nan 0.000 0.489 112 A N 0.045 122.887 122.820 0.037 0.000 1.933 112 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 112 A C 2.303 179.845 177.584 -0.071 0.000 1.175 112 A CA 1.817 53.833 52.037 -0.035 0.000 0.628 112 A CB -0.797 18.200 19.000 -0.006 0.000 0.814 112 A HN 0.447 nan 8.150 nan 0.000 0.444 113 K N -0.433 119.946 120.400 -0.034 0.000 2.097 113 K HA -0.169 4.151 4.320 -0.000 0.000 0.205 113 K C 2.175 178.752 176.600 -0.038 0.000 1.050 113 K CA 1.475 57.746 56.287 -0.025 0.000 0.938 113 K CB -0.192 32.309 32.500 0.001 0.000 0.718 113 K HN 0.630 nan 8.250 nan 0.000 0.442 114 Q N 0.401 120.166 119.800 -0.058 0.000 2.124 114 Q HA -0.149 4.190 4.340 -0.000 0.000 0.202 114 Q C 2.211 178.154 176.000 -0.095 0.000 0.977 114 Q CA 1.412 57.178 55.803 -0.062 0.000 0.850 114 Q CB -0.069 28.634 28.738 -0.059 0.000 0.901 114 Q HN 0.344 nan 8.270 nan 0.000 0.429 115 L N 0.467 121.566 121.223 -0.207 0.000 1.988 115 L HA -0.189 4.151 4.340 -0.000 0.000 0.207 115 L C 2.691 179.523 176.870 -0.065 0.000 1.071 115 L CA 1.507 56.250 54.840 -0.162 0.000 0.744 115 L CB -0.695 41.220 42.059 -0.240 0.000 0.893 115 L HN 0.267 nan 8.230 nan 0.000 0.433 116 S N -1.057 114.605 115.700 -0.064 0.000 2.399 116 S HA -0.189 4.281 4.470 -0.000 0.000 0.231 116 S C 1.527 176.118 174.600 -0.016 0.000 1.022 116 S CA 1.338 59.515 58.200 -0.038 0.000 0.983 116 S CB -0.458 62.718 63.200 -0.040 0.000 0.803 116 S HN 0.354 nan 8.310 nan 0.000 0.480 117 D N 2.361 122.756 120.400 -0.008 0.000 2.117 117 D HA 0.139 4.779 4.640 -0.000 0.000 0.198 117 D C 2.285 178.604 176.300 0.030 0.000 0.982 117 D CA 1.390 55.391 54.000 0.001 0.000 0.828 117 D CB -0.683 40.119 40.800 0.004 0.000 0.967 117 D HN 0.521 nan 8.370 nan 0.000 0.464 118 A N 0.446 123.327 122.820 0.101 0.000 1.902 118 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 118 A C 2.478 180.187 177.584 0.209 0.000 1.181 118 A CA 1.102 53.293 52.037 0.257 0.000 0.623 118 A CB -0.721 18.520 19.000 0.401 0.000 0.818 118 A HN 0.139 nan 8.150 nan 0.000 0.443 119 V N -0.205 119.764 119.914 0.092 0.000 2.343 119 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 119 V C 3.026 179.140 176.094 0.034 0.000 1.051 119 V CA 2.035 64.366 62.300 0.052 0.000 1.036 119 V CB -1.146 30.678 31.823 0.002 0.000 0.654 119 V HN 0.625 nan 8.190 nan 0.000 0.451 120 A N -0.254 122.567 122.820 0.002 0.000 1.872 120 A HA -0.215 4.104 4.320 -0.000 0.000 0.214 120 A C 2.328 179.871 177.584 -0.069 0.000 1.187 120 A CA 1.943 53.964 52.037 -0.027 0.000 0.614 120 A CB -0.497 18.482 19.000 -0.034 0.000 0.826 120 A HN 0.508 nan 8.150 nan 0.000 0.442 121 K N -1.499 118.821 120.400 -0.134 0.000 2.074 121 K HA -0.203 4.117 4.320 -0.000 0.000 0.209 121 K C 1.246 177.590 176.600 -0.426 0.000 1.048 121 K CA 2.000 58.088 56.287 -0.332 0.000 0.926 121 K CB -0.315 31.864 32.500 -0.534 0.000 0.713 121 K HN 0.556 nan 8.250 nan 0.000 0.444 122 Y N -0.432 119.860 120.300 -0.013 0.000 2.457 122 Y HA 0.254 4.804 4.550 -0.000 0.000 0.263 122 Y C 1.098 176.978 175.900 -0.034 0.000 1.164 122 Y CA 0.257 58.338 58.100 -0.032 0.000 1.274 122 Y CB 0.710 39.130 38.460 -0.066 0.000 1.097 122 Y HN 0.317 nan 8.280 nan 0.000 0.523 123 G N 0.781 109.617 108.800 0.061 0.000 2.246 123 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.273 123 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.273 123 G C -0.279 174.643 174.900 0.037 0.000 1.055 123 G CA -0.248 44.872 45.100 0.034 0.000 0.851 123 G HN 0.091 nan 8.290 nan 0.000 0.500 124 L N 0.098 121.347 121.223 0.043 0.000 2.466 124 L HA 0.410 4.750 4.340 -0.000 0.000 0.257 124 L C 1.390 178.267 176.870 0.012 0.000 1.189 124 L CA -0.156 54.695 54.840 0.020 0.000 0.813 124 L CB 0.622 42.687 42.059 0.009 0.000 1.118 124 L HN 0.188 nan 8.230 nan 0.000 0.471 125 D N 0.019 120.426 120.400 0.012 0.000 2.367 125 D HA 0.261 4.900 4.640 -0.000 0.000 0.207 125 D C 0.686 176.998 176.300 0.020 0.000 1.034 125 D CA 0.743 54.756 54.000 0.022 0.000 0.861 125 D CB 1.334 42.158 40.800 0.040 0.000 0.943 125 D HN 0.652 nan 8.370 nan 0.000 0.515 126 G N -0.359 108.444 108.800 0.005 0.000 2.317 126 G HA2 0.336 4.296 3.960 -0.000 0.000 0.293 126 G HA3 0.336 4.296 3.960 -0.000 0.000 0.293 126 G C -1.905 172.968 174.900 -0.045 0.000 1.287 126 G CA -0.584 44.510 45.100 -0.009 0.000 0.850 126 G HN -0.045 nan 8.290 nan 0.000 0.515 127 V N 0.244 120.109 119.914 -0.082 0.000 2.789 127 V HA 0.674 4.794 4.120 -0.000 0.000 0.311 127 V C -1.177 174.822 176.094 -0.158 0.000 1.073 127 V CA -0.502 61.685 62.300 -0.188 0.000 0.921 127 V CB 2.053 33.650 31.823 -0.375 0.000 1.009 127 V HN 0.940 nan 8.190 nan 0.000 0.426 128 D N 1.833 122.146 120.400 -0.145 0.000 2.375 128 D HA 0.543 5.183 4.640 -0.000 0.000 0.247 128 D C -1.264 175.011 176.300 -0.042 0.000 1.061 128 D CA -0.208 53.819 54.000 0.045 0.000 0.834 128 D CB 1.227 42.164 40.800 0.227 0.000 1.247 128 D HN 0.286 nan 8.370 nan 0.000 0.489 129 F N 2.356 122.443 119.950 0.229 0.000 2.404 129 F HA 0.585 5.112 4.527 -0.000 0.000 0.354 129 F C 0.478 176.476 175.800 0.329 0.000 1.122 129 F CA -0.751 57.333 58.000 0.141 0.000 1.080 129 F CB 1.974 41.057 39.000 0.139 0.000 1.131 129 F HN 0.421 nan 8.300 nan 0.000 0.471 130 A N 2.904 126.109 122.820 0.641 0.000 2.586 130 A HA 0.285 4.605 4.320 -0.000 0.000 0.320 130 A C -0.840 177.102 177.584 0.597 0.000 1.281 130 A CA -0.628 51.764 52.037 0.590 0.000 0.775 130 A CB 0.086 19.298 19.000 0.352 0.000 1.122 130 A HN 0.592 nan 8.150 nan 0.000 0.470 131 D N 2.041 122.740 120.400 0.498 0.000 2.498 131 D HA 0.207 4.847 4.640 -0.000 0.000 0.229 131 D C 0.014 176.342 176.300 0.046 0.000 1.188 131 D CA 0.773 54.926 54.000 0.256 0.000 1.028 131 D CB -0.083 40.829 40.800 0.187 0.000 1.087 131 D HN 0.627 nan 8.370 nan 0.000 0.510 132 E N 1.719 121.880 120.200 -0.064 0.000 2.331 132 E HA 0.232 4.582 4.350 -0.000 0.000 0.275 132 E C -0.381 175.985 176.600 -0.390 0.000 0.895 132 E CA -0.799 55.410 56.400 -0.319 0.000 0.753 132 E CB 0.955 30.381 29.700 -0.457 0.000 1.216 132 E HN 0.375 nan 8.360 nan 0.000 0.434 133 Y N 0.319 120.511 120.300 -0.180 0.000 4.841 133 Y HA -0.356 4.193 4.550 -0.000 0.000 0.242 133 Y C 1.120 176.727 175.900 -0.488 0.000 1.002 133 Y CA 0.330 58.205 58.100 -0.375 0.000 2.011 133 Y CB -1.966 36.133 38.460 -0.602 0.000 1.554 133 Y HN 0.561 nan 8.280 nan 0.000 0.618 134 A N 0.593 123.178 122.820 -0.391 0.000 1.933 134 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 134 A C 1.220 178.482 177.584 -0.536 0.000 1.175 134 A CA 1.573 53.233 52.037 -0.628 0.000 0.628 134 A CB -0.369 17.960 19.000 -1.118 0.000 0.814 134 A HN 0.582 nan 8.150 nan 0.000 0.444 135 E N -1.806 118.176 120.200 -0.363 0.000 2.252 135 E HA -0.224 4.125 4.350 -0.000 0.000 0.218 135 E C -1.258 175.227 176.600 -0.192 0.000 1.253 135 E CA 0.224 56.525 56.400 -0.164 0.000 0.705 135 E CB -1.972 27.697 29.700 -0.052 0.000 1.172 135 E HN 0.714 nan 8.360 nan 0.000 0.369 136 Y N 0.274 120.481 120.300 -0.155 0.000 2.916 136 Y HA -0.048 4.502 4.550 -0.000 0.000 0.344 136 Y C 1.878 177.691 175.900 -0.145 0.000 1.282 136 Y CA 1.652 59.643 58.100 -0.181 0.000 1.604 136 Y CB 0.308 38.669 38.460 -0.165 0.000 1.207 136 Y HN 0.459 nan 8.280 nan 0.000 0.561 137 G N 1.665 110.440 108.800 -0.041 0.000 2.391 137 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.204 137 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.204 137 G C 0.109 174.967 174.900 -0.070 0.000 1.012 137 G CA -0.447 44.625 45.100 -0.047 0.000 0.651 137 G HN 0.541 nan 8.290 nan 0.000 0.494 138 N N 1.951 120.601 118.700 -0.084 0.000 2.374 138 N HA 0.270 5.010 4.740 -0.000 0.000 0.241 138 N C 0.923 176.399 175.510 -0.057 0.000 1.262 138 N CA 0.723 53.739 53.050 -0.057 0.000 0.880 138 N CB -0.004 38.452 38.487 -0.052 0.000 1.105 138 N HN 0.401 nan 8.380 nan 0.000 0.438 139 N N 0.288 118.992 118.700 0.005 0.000 2.708 139 N HA -0.187 4.553 4.740 -0.000 0.000 0.249 139 N C 0.515 176.069 175.510 0.074 0.000 1.097 139 N CA 1.290 54.383 53.050 0.072 0.000 0.710 139 N CB -1.507 37.093 38.487 0.188 0.000 1.032 139 N HN 0.916 nan 8.380 nan 0.000 0.551 140 G N -1.481 107.327 108.800 0.013 0.000 2.160 140 G HA2 -0.346 3.613 3.960 -0.000 0.000 0.251 140 G HA3 -0.346 3.613 3.960 -0.000 0.000 0.251 140 G C 0.417 175.295 174.900 -0.036 0.000 1.008 140 G CA 1.194 46.298 45.100 0.007 0.000 0.724 140 G HN 1.053 nan 8.290 nan 0.000 0.514 141 T N -1.998 112.480 114.554 -0.127 0.000 2.847 141 T HA 0.808 5.158 4.350 -0.000 0.000 0.279 141 T C 0.751 175.382 174.700 -0.115 0.000 0.984 141 T CA 0.323 62.296 62.100 -0.212 0.000 0.988 141 T CB 2.090 70.689 68.868 -0.448 0.000 1.040 141 T HN 1.650 nan 8.240 nan 0.000 0.528 142 A N 1.145 123.902 122.820 -0.105 0.000 2.257 142 A HA 0.559 4.878 4.320 -0.000 0.000 0.289 142 A C 0.437 177.995 177.584 -0.043 0.000 1.095 142 A CA -0.801 51.199 52.037 -0.062 0.000 0.836 142 A CB 0.200 19.168 19.000 -0.054 0.000 1.111 142 A HN 0.796 nan 8.150 nan 0.000 0.497 143 Q N 0.656 120.414 119.800 -0.070 0.000 2.317 143 Q HA 0.327 4.667 4.340 -0.000 0.000 0.229 143 Q C -2.253 173.598 176.000 -0.248 0.000 0.984 143 Q CA -1.896 53.825 55.803 -0.135 0.000 0.911 143 Q CB 0.133 28.800 28.738 -0.118 0.000 1.217 143 Q HN 0.524 nan 8.270 nan 0.000 0.501 144 P HA -0.064 nan 4.420 nan 0.000 0.265 144 P C -0.724 176.428 177.300 -0.248 0.000 1.193 144 P CA 0.105 62.904 63.100 -0.503 0.000 0.765 144 P CB 0.363 31.629 31.700 -0.723 0.000 0.823 145 N N 0.955 119.556 118.700 -0.165 0.000 2.592 145 N HA 0.291 5.031 4.740 -0.000 0.000 0.292 145 N C -0.209 175.227 175.510 -0.123 0.000 1.260 145 N CA -0.750 52.227 53.050 -0.121 0.000 0.910 145 N CB 0.266 38.697 38.487 -0.095 0.000 1.257 145 N HN 0.176 nan 8.380 nan 0.000 0.569 146 D N -2.278 118.036 120.400 -0.143 0.000 2.342 146 D HA 0.105 4.745 4.640 -0.000 0.000 0.221 146 D C 0.356 176.474 176.300 -0.303 0.000 1.101 146 D CA -0.131 53.794 54.000 -0.125 0.000 0.837 146 D CB 0.010 40.807 40.800 -0.005 0.000 0.938 146 D HN 0.487 nan 8.370 nan 0.000 0.508 147 S N -1.557 113.834 115.700 -0.515 0.000 2.575 147 S HA 0.033 4.503 4.470 -0.000 0.000 0.230 147 S C 1.775 176.146 174.600 -0.382 0.000 1.062 147 S CA 0.111 57.805 58.200 -0.843 0.000 0.913 147 S CB 0.036 62.451 63.200 -1.309 0.000 0.837 147 S HN 0.122 nan 8.310 nan 0.000 0.487 148 S N 1.739 117.392 115.700 -0.078 0.000 2.377 148 S HA -0.179 4.291 4.470 -0.000 0.000 0.224 148 S C 1.512 176.251 174.600 0.232 0.000 1.042 148 S CA 1.749 60.056 58.200 0.177 0.000 1.086 148 S CB -0.798 62.567 63.200 0.275 0.000 0.995 148 S HN 0.471 nan 8.310 nan 0.000 0.428 149 F N 1.884 121.854 119.950 0.033 0.000 2.171 149 F HA -0.028 4.499 4.527 -0.000 0.000 0.300 149 F C 2.298 178.074 175.800 -0.040 0.000 1.090 149 F CA 1.028 59.033 58.000 0.008 0.000 1.293 149 F CB -0.839 38.168 39.000 0.013 0.000 1.013 149 F HN 0.082 nan 8.300 nan 0.000 0.486 150 V N -0.370 119.519 119.914 -0.041 0.000 2.343 150 V HA -0.324 3.796 4.120 -0.000 0.000 0.247 150 V C 2.546 178.563 176.094 -0.127 0.000 1.051 150 V CA 2.156 64.378 62.300 -0.129 0.000 1.036 150 V CB -0.820 30.959 31.823 -0.074 0.000 0.654 150 V HN 0.327 nan 8.190 nan 0.000 0.451 151 H N -0.900 118.146 119.070 -0.039 0.000 2.357 151 H HA -0.088 4.468 4.556 -0.000 0.000 0.301 151 H C 2.068 177.322 175.328 -0.123 0.000 1.082 151 H CA 1.839 57.853 56.048 -0.057 0.000 1.342 151 H CB -0.375 29.364 29.762 -0.039 0.000 1.389 151 H HN 0.339 nan 8.280 nan 0.000 0.511 152 L N 0.419 121.622 121.223 -0.034 0.000 2.027 152 L HA -0.098 4.241 4.340 -0.000 0.000 0.206 152 L C 2.325 179.078 176.870 -0.195 0.000 1.074 152 L CA 1.147 55.919 54.840 -0.114 0.000 0.745 152 L CB -0.724 41.310 42.059 -0.042 0.000 0.898 152 L HN -0.021 nan 8.230 nan 0.000 0.433 153 V N -0.634 119.028 119.914 -0.420 0.000 2.307 153 V HA -0.275 3.845 4.120 -0.000 0.000 0.245 153 V C 2.477 178.408 176.094 -0.272 0.000 1.045 153 V CA 2.170 64.184 62.300 -0.475 0.000 1.024 153 V CB -1.159 30.207 31.823 -0.761 0.000 0.651 153 V HN 0.538 nan 8.190 nan 0.000 0.449 154 T N 0.564 115.007 114.554 -0.185 0.000 2.720 154 T HA -0.208 4.142 4.350 -0.000 0.000 0.268 154 T C 2.055 176.708 174.700 -0.077 0.000 1.037 154 T CA 1.780 63.819 62.100 -0.103 0.000 1.144 154 T CB -0.449 68.403 68.868 -0.026 0.000 0.864 154 T HN 0.579 nan 8.240 nan 0.000 0.444 155 A N 1.139 123.923 122.820 -0.061 0.000 1.873 155 A HA 0.018 4.338 4.320 -0.000 0.000 0.215 155 A C 2.250 179.801 177.584 -0.054 0.000 1.186 155 A CA 1.260 53.268 52.037 -0.048 0.000 0.616 155 A CB -0.837 18.138 19.000 -0.042 0.000 0.823 155 A HN 0.394 nan 8.150 nan 0.000 0.442 156 L N -0.175 121.013 121.223 -0.058 0.000 2.012 156 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 156 L C 2.428 179.252 176.870 -0.078 0.000 1.073 156 L CA 2.582 57.392 54.840 -0.050 0.000 0.748 156 L CB -0.648 41.410 42.059 -0.002 0.000 0.891 156 L HN 0.405 nan 8.230 nan 0.000 0.431 157 R N 0.249 120.681 120.500 -0.114 0.000 2.105 157 R HA -0.082 4.258 4.340 -0.000 0.000 0.239 157 R C 2.077 178.327 176.300 -0.083 0.000 1.135 157 R CA 1.795 57.822 56.100 -0.121 0.000 0.967 157 R CB -1.046 29.156 30.300 -0.164 0.000 0.861 157 R HN 0.492 nan 8.270 nan 0.000 0.442 158 A N 0.196 122.974 122.820 -0.070 0.000 1.930 158 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 158 A C 1.938 179.496 177.584 -0.043 0.000 1.175 158 A CA 1.731 53.738 52.037 -0.050 0.000 0.627 158 A CB -0.668 18.307 19.000 -0.041 0.000 0.815 158 A HN 0.629 nan 8.150 nan 0.000 0.443 159 N N -0.536 118.137 118.700 -0.045 0.000 2.142 159 N HA -0.033 4.707 4.740 -0.000 0.000 0.186 159 N C 0.582 176.069 175.510 -0.039 0.000 1.023 159 N CA 1.360 54.387 53.050 -0.039 0.000 0.852 159 N CB -0.131 38.333 38.487 -0.039 0.000 0.998 159 N HN 0.659 nan 8.380 nan 0.000 0.424 160 M N -0.853 118.719 119.600 -0.047 0.000 2.126 160 M HA 0.409 4.888 4.480 -0.000 0.000 0.217 160 M C -2.507 173.763 176.300 -0.050 0.000 0.873 160 M CA -1.713 53.561 55.300 -0.044 0.000 0.707 160 M CB 1.700 34.274 32.600 -0.043 0.000 1.515 160 M HN -0.230 nan 8.290 nan 0.000 0.369 161 P HA -0.141 nan 4.420 nan 0.000 0.218 161 P C 0.025 177.299 177.300 -0.043 0.000 1.148 161 P CA 1.443 64.516 63.100 -0.047 0.000 0.822 161 P CB 0.142 31.820 31.700 -0.037 0.000 0.784 162 D N -0.841 119.539 120.400 -0.033 0.000 2.368 162 D HA 0.132 4.772 4.640 -0.000 0.000 0.218 162 D C 0.754 177.040 176.300 -0.023 0.000 1.112 162 D CA 0.251 54.236 54.000 -0.026 0.000 0.834 162 D CB 0.536 41.326 40.800 -0.017 0.000 0.953 162 D HN 0.314 nan 8.370 nan 0.000 0.505 163 K N 0.235 120.617 120.400 -0.030 0.000 2.303 163 K HA 0.450 4.769 4.320 -0.000 0.000 0.233 163 K C 0.134 176.716 176.600 -0.030 0.000 1.046 163 K CA -0.939 55.335 56.287 -0.022 0.000 0.895 163 K CB 2.048 34.536 32.500 -0.021 0.000 1.220 163 K HN -0.204 nan 8.250 nan 0.000 0.470 164 I N 2.049 122.616 120.570 -0.004 0.000 2.440 164 I HA 0.335 4.505 4.170 -0.000 0.000 0.294 164 I C 0.089 176.204 176.117 -0.002 0.000 0.995 164 I CA -0.278 61.029 61.300 0.010 0.000 1.306 164 I CB 0.558 38.626 38.000 0.114 0.000 1.407 164 I HN 0.440 nan 8.210 nan 0.000 0.501 165 I N 4.649 125.217 120.570 -0.004 0.000 2.548 165 I HA 0.247 4.417 4.170 -0.000 0.000 0.287 165 I C -0.205 176.027 176.117 0.191 0.000 1.103 165 I CA -0.215 61.089 61.300 0.006 0.000 1.049 165 I CB 2.141 40.043 38.000 -0.162 0.000 1.232 165 I HN 0.650 nan 8.210 nan 0.000 0.429 166 S N 5.946 121.810 115.700 0.274 0.000 2.671 166 S HA 0.846 5.316 4.470 -0.000 0.000 0.299 166 S C -1.151 173.585 174.600 0.228 0.000 1.116 166 S CA -0.840 57.476 58.200 0.194 0.000 0.912 166 S CB 2.620 65.760 63.200 -0.099 0.000 1.130 166 S HN 0.467 nan 8.310 nan 0.000 0.501 167 L N 1.679 122.755 121.223 -0.245 0.000 2.372 167 L HA 0.515 4.855 4.340 -0.000 0.000 0.274 167 L C -1.493 175.166 176.870 -0.351 0.000 0.988 167 L CA -0.694 54.016 54.840 -0.217 0.000 0.833 167 L CB 1.370 43.049 42.059 -0.633 0.000 1.236 167 L HN 0.847 nan 8.230 nan 0.000 0.410 168 Y N 4.513 124.779 120.300 -0.057 0.000 2.531 168 Y HA 0.254 4.803 4.550 -0.000 0.000 0.347 168 Y C 0.549 176.450 175.900 0.002 0.000 1.024 168 Y CA -0.038 58.142 58.100 0.134 0.000 1.306 168 Y CB 0.253 38.971 38.460 0.430 0.000 1.149 168 Y HN 0.760 nan 8.280 nan 0.000 0.527 169 N N 7.491 126.045 118.700 -0.243 0.000 2.605 169 N HA 0.183 4.923 4.740 -0.000 0.000 0.282 169 N C -1.241 174.105 175.510 -0.274 0.000 1.206 169 N CA 0.425 53.333 53.050 -0.236 0.000 1.074 169 N CB -0.568 37.791 38.487 -0.213 0.000 1.434 169 N HN 0.777 nan 8.380 nan 0.000 0.506 170 I N 0.491 120.969 120.570 -0.153 0.000 2.947 170 I HA 0.525 4.695 4.170 -0.000 0.000 0.301 170 I C -0.102 175.993 176.117 -0.037 0.000 1.453 170 I CA -0.138 61.090 61.300 -0.120 0.000 0.984 170 I CB 1.445 39.333 38.000 -0.187 0.000 1.333 170 I HN 0.559 nan 8.210 nan 0.000 0.475 171 G N 5.340 114.117 108.800 -0.038 0.000 2.795 171 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.664 171 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.664 171 G C -2.708 172.152 174.900 -0.065 0.000 1.381 171 G CA -0.296 44.786 45.100 -0.030 0.000 0.853 171 G HN 0.485 nan 8.290 nan 0.000 0.545 172 P HA -0.048 nan 4.420 nan 0.000 0.216 172 P C 2.338 179.530 177.300 -0.179 0.000 1.153 172 P CA 3.061 66.069 63.100 -0.154 0.000 0.858 172 P CB -0.081 31.447 31.700 -0.287 0.000 0.789 173 A N 0.282 122.957 122.820 -0.242 0.000 1.883 173 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 173 A C 2.324 179.670 177.584 -0.396 0.000 1.186 173 A CA 2.211 53.923 52.037 -0.541 0.000 0.624 173 A CB -1.713 16.648 19.000 -1.065 0.000 0.822 173 A HN 0.196 nan 8.150 nan 0.000 0.444 174 A N -1.155 121.510 122.820 -0.257 0.000 2.186 174 A HA -0.002 4.318 4.320 -0.000 0.000 0.219 174 A C 2.084 179.635 177.584 -0.056 0.000 1.159 174 A CA 1.850 53.816 52.037 -0.119 0.000 0.680 174 A CB -0.462 18.472 19.000 -0.110 0.000 0.787 174 A HN 0.405 nan 8.150 nan 0.000 0.467 175 S N -1.478 114.189 115.700 -0.056 0.000 2.539 175 S HA 0.189 4.659 4.470 -0.000 0.000 0.221 175 S C 0.706 175.308 174.600 0.003 0.000 0.987 175 S CA -0.267 57.916 58.200 -0.028 0.000 0.929 175 S CB 0.163 63.335 63.200 -0.046 0.000 0.832 175 S HN 0.569 nan 8.310 nan 0.000 0.492 176 R N 1.246 121.767 120.500 0.035 0.000 2.868 176 R HA 0.385 4.725 4.340 -0.000 0.000 0.289 176 R C -0.045 176.370 176.300 0.191 0.000 1.443 176 R CA -0.024 56.125 56.100 0.082 0.000 1.651 176 R CB 0.209 30.535 30.300 0.042 0.000 1.242 176 R HN 0.233 nan 8.270 nan 0.000 0.621 177 L N -0.768 120.550 121.223 0.158 0.000 2.585 177 L HA 0.233 4.573 4.340 -0.000 0.000 0.226 177 L C 0.599 177.538 176.870 0.114 0.000 1.113 177 L CA 0.338 55.282 54.840 0.173 0.000 0.876 177 L CB 0.668 42.814 42.059 0.146 0.000 1.072 177 L HN 0.140 nan 8.230 nan 0.000 0.468 178 S N -0.519 115.243 115.700 0.103 0.000 2.538 178 S HA 0.601 5.071 4.470 -0.000 0.000 0.288 178 S C -1.718 172.970 174.600 0.146 0.000 1.108 178 S CA -0.353 57.900 58.200 0.088 0.000 0.971 178 S CB 1.427 64.658 63.200 0.052 0.000 1.041 178 S HN 0.120 nan 8.310 nan 0.000 0.483 179 Y N 2.095 122.374 120.300 -0.036 0.000 2.480 179 Y HA 0.472 5.022 4.550 -0.000 0.000 0.329 179 Y C 0.360 176.233 175.900 -0.045 0.000 1.127 179 Y CA -0.038 58.031 58.100 -0.051 0.000 1.037 179 Y CB 1.192 39.591 38.460 -0.102 0.000 1.320 179 Y HN 1.021 nan 8.280 nan 0.000 0.446 180 G N 2.793 111.035 108.800 -0.930 0.000 2.296 180 G HA2 0.064 4.024 3.960 -0.000 0.000 0.282 180 G HA3 0.064 4.024 3.960 -0.000 0.000 0.282 180 G C 1.148 175.877 174.900 -0.286 0.000 1.014 180 G CA 1.403 46.087 45.100 -0.693 0.000 0.812 180 G HN 2.292 nan 8.290 nan 0.000 0.508 181 G N -3.339 105.350 108.800 -0.185 0.000 2.175 181 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.244 181 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.244 181 G C 0.334 175.199 174.900 -0.058 0.000 0.982 181 G CA 0.434 45.476 45.100 -0.096 0.000 0.641 181 G HN 1.634 nan 8.290 nan 0.000 0.527 182 V N 1.894 121.776 119.914 -0.054 0.000 2.350 182 V HA 0.504 4.624 4.120 -0.000 0.000 0.276 182 V C -0.339 175.757 176.094 0.004 0.000 1.028 182 V CA -0.781 61.509 62.300 -0.017 0.000 0.860 182 V CB 1.712 33.534 31.823 -0.003 0.000 0.990 182 V HN 0.332 nan 8.190 nan 0.000 0.453 183 D N 3.974 124.380 120.400 0.009 0.000 2.317 183 D HA 0.202 4.842 4.640 -0.000 0.000 0.234 183 D C 0.764 177.082 176.300 0.031 0.000 1.112 183 D CA -0.350 53.667 54.000 0.028 0.000 0.840 183 D CB 2.205 43.021 40.800 0.027 0.000 1.078 183 D HN 0.420 nan 8.370 nan 0.000 0.486 184 V N 1.710 121.652 119.914 0.047 0.000 3.646 184 V HA 0.035 4.154 4.120 -0.000 0.000 0.277 184 V C 1.700 177.888 176.094 0.156 0.000 1.274 184 V CA 0.277 62.599 62.300 0.036 0.000 1.164 184 V CB -0.220 31.573 31.823 -0.049 0.000 0.926 184 V HN 0.342 nan 8.190 nan 0.000 0.442 185 S N 2.770 118.573 115.700 0.170 0.000 2.365 185 S HA -0.245 4.225 4.470 -0.000 0.000 0.225 185 S C 1.643 176.368 174.600 0.209 0.000 1.039 185 S CA 2.290 60.618 58.200 0.213 0.000 1.033 185 S CB -0.516 62.744 63.200 0.101 0.000 0.887 185 S HN 1.005 nan 8.310 nan 0.000 0.447 186 D N 0.878 121.338 120.400 0.099 0.000 2.378 186 D HA -0.067 4.573 4.640 -0.000 0.000 0.227 186 D C 1.067 177.372 176.300 0.009 0.000 1.012 186 D CA 0.624 54.656 54.000 0.052 0.000 0.905 186 D CB -0.275 40.539 40.800 0.023 0.000 0.895 186 D HN 0.334 nan 8.370 nan 0.000 0.532 187 K N -0.913 119.471 120.400 -0.026 0.000 2.367 187 K HA 0.142 4.462 4.320 -0.000 0.000 0.194 187 K C -0.186 176.260 176.600 -0.257 0.000 1.027 187 K CA -0.155 56.032 56.287 -0.167 0.000 1.075 187 K CB 0.312 32.651 32.500 -0.269 0.000 0.845 187 K HN 0.102 nan 8.250 nan 0.000 0.529 188 F N 1.159 121.072 119.950 -0.062 0.000 2.399 188 F HA 0.112 4.639 4.527 -0.000 0.000 0.334 188 F C 1.313 177.042 175.800 -0.118 0.000 1.097 188 F CA -0.396 57.563 58.000 -0.067 0.000 1.076 188 F CB 1.231 40.205 39.000 -0.044 0.000 1.162 188 F HN -0.076 nan 8.300 nan 0.000 0.495 189 D N 1.634 122.029 120.400 -0.007 0.000 2.216 189 D HA -0.036 4.604 4.640 -0.000 0.000 0.208 189 D C -0.448 175.596 176.300 -0.426 0.000 0.960 189 D CA 1.414 55.220 54.000 -0.324 0.000 0.861 189 D CB 0.365 40.837 40.800 -0.547 0.000 0.985 189 D HN 0.379 nan 8.370 nan 0.000 0.493 190 Y N -0.898 119.455 120.300 0.089 0.000 2.625 190 Y HA 0.546 5.096 4.550 -0.000 0.000 0.338 190 Y C -0.649 175.075 175.900 -0.294 0.000 1.123 190 Y CA -1.355 56.743 58.100 -0.003 0.000 1.046 190 Y CB 2.174 40.708 38.460 0.123 0.000 1.299 190 Y HN -0.214 nan 8.280 nan 0.000 0.464 191 A N 1.070 123.812 122.820 -0.131 0.000 2.547 191 A HA 0.817 5.137 4.320 -0.000 0.000 0.297 191 A C -2.347 175.145 177.584 -0.154 0.000 1.056 191 A CA -0.728 51.065 52.037 -0.408 0.000 0.688 191 A CB 0.875 19.710 19.000 -0.275 0.000 1.282 191 A HN 0.790 nan 8.150 nan 0.000 0.400 192 W N 0.574 121.884 121.300 0.015 0.000 3.118 192 W HA 0.675 5.334 4.660 -0.000 0.000 0.328 192 W C -0.698 175.725 176.519 -0.161 0.000 1.239 192 W CA -1.324 55.984 57.345 -0.062 0.000 1.176 192 W CB 0.566 30.018 29.460 -0.014 0.000 1.433 192 W HN 0.664 nan 8.180 nan 0.000 0.562 193 N N 2.975 121.716 118.700 0.069 0.000 2.468 193 N HA 0.231 4.971 4.740 -0.000 0.000 0.265 193 N C -1.278 174.120 175.510 -0.185 0.000 1.199 193 N CA -1.690 51.290 53.050 -0.117 0.000 0.928 193 N CB 1.262 39.659 38.487 -0.149 0.000 1.059 193 N HN 0.314 nan 8.380 nan 0.000 0.467 194 P HA 0.027 nan 4.420 nan 0.000 0.257 194 P C -0.687 175.938 177.300 -1.126 0.000 1.241 194 P CA 0.411 62.851 63.100 -1.100 0.000 0.816 194 P CB 0.076 30.739 31.700 -1.729 0.000 1.150 195 Y N 0.788 120.818 120.300 -0.450 0.000 2.535 195 Y HA 0.210 4.760 4.550 -0.000 0.000 0.349 195 Y C 0.745 176.511 175.900 -0.223 0.000 0.992 195 Y CA -1.384 56.444 58.100 -0.453 0.000 1.248 195 Y CB -0.270 38.016 38.460 -0.290 0.000 1.124 195 Y HN -0.135 nan 8.280 nan 0.000 0.520 196 Y N 0.907 121.143 120.300 -0.106 0.000 2.712 196 Y HA 0.244 4.794 4.550 -0.000 0.000 0.333 196 Y C 1.461 177.363 175.900 0.003 0.000 1.225 196 Y CA -0.346 57.717 58.100 -0.061 0.000 1.499 196 Y CB -0.166 38.246 38.460 -0.079 0.000 1.288 196 Y HN 0.868 nan 8.280 nan 0.000 0.575 197 G N 1.126 110.031 108.800 0.175 0.000 2.148 197 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.254 197 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.254 197 G C 0.146 175.110 174.900 0.108 0.000 0.981 197 G CA 0.407 45.579 45.100 0.121 0.000 0.670 197 G HN 1.119 nan 8.290 nan 0.000 0.528 198 T N -3.670 110.952 114.554 0.113 0.000 2.887 198 T HA 0.625 4.975 4.350 -0.000 0.000 0.292 198 T C -0.752 174.049 174.700 0.168 0.000 1.087 198 T CA -0.600 61.574 62.100 0.123 0.000 1.009 198 T CB 2.544 71.458 68.868 0.077 0.000 1.203 198 T HN 0.921 nan 8.240 nan 0.000 0.518 199 W N 1.927 123.218 121.300 -0.015 0.000 2.362 199 W HA 0.494 5.153 4.660 -0.000 0.000 0.316 199 W C -1.509 174.984 176.519 -0.043 0.000 1.024 199 W CA -0.689 56.633 57.345 -0.039 0.000 1.270 199 W CB 1.063 30.501 29.460 -0.037 0.000 1.273 199 W HN 0.827 nan 8.180 nan 0.000 0.424 200 Q N 5.237 124.841 119.800 -0.327 0.000 2.589 200 Q HA 0.137 4.477 4.340 -0.000 0.000 0.245 200 Q C -0.454 175.324 176.000 -0.371 0.000 0.931 200 Q CA -0.605 55.065 55.803 -0.221 0.000 0.730 200 Q CB 2.521 31.226 28.738 -0.055 0.000 1.315 200 Q HN 0.150 nan 8.270 nan 0.000 0.469 201 V N 3.696 123.364 119.914 -0.411 0.000 2.509 201 V HA 0.026 4.146 4.120 -0.000 0.000 0.297 201 V C -1.900 174.089 176.094 -0.175 0.000 1.014 201 V CA -0.640 61.442 62.300 -0.362 0.000 1.127 201 V CB -0.324 31.398 31.823 -0.167 0.000 0.925 201 V HN 0.544 nan 8.190 nan 0.000 0.480 202 P HA 0.120 nan 4.420 nan 0.000 0.268 202 P C 1.068 178.336 177.300 -0.052 0.000 1.205 202 P CA 0.309 63.349 63.100 -0.100 0.000 0.771 202 P CB 0.840 32.480 31.700 -0.101 0.000 0.858 203 G N 3.504 112.274 108.800 -0.050 0.000 2.422 203 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.218 203 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.218 203 G C 0.687 175.575 174.900 -0.020 0.000 1.140 203 G CA -0.110 44.975 45.100 -0.025 0.000 0.775 203 G HN 0.594 nan 8.290 nan 0.000 0.545 204 I N 1.593 122.135 120.570 -0.048 0.000 2.989 204 I HA 0.134 4.304 4.170 -0.000 0.000 0.311 204 I C 1.086 177.200 176.117 -0.004 0.000 1.221 204 I CA -0.261 61.011 61.300 -0.046 0.000 1.449 204 I CB 0.651 38.575 38.000 -0.125 0.000 1.325 204 I HN 0.128 nan 8.210 nan 0.000 0.557 205 A N 8.714 131.543 122.820 0.016 0.000 3.052 205 A HA 0.345 4.665 4.320 -0.000 0.000 0.266 205 A C -0.117 177.492 177.584 0.041 0.000 1.855 205 A CA -0.045 52.011 52.037 0.032 0.000 1.473 205 A CB -0.886 18.133 19.000 0.032 0.000 1.038 205 A HN 0.695 nan 8.150 nan 0.000 0.619 206 L N 0.901 122.153 121.223 0.047 0.000 2.333 206 L HA 0.465 4.805 4.340 -0.000 0.000 0.269 206 L C -2.218 174.692 176.870 0.068 0.000 1.010 206 L CA -2.389 52.487 54.840 0.059 0.000 0.818 206 L CB 2.218 44.318 42.059 0.067 0.000 1.306 206 L HN 0.237 nan 8.230 nan 0.000 0.430 207 P HA 0.151 nan 4.420 nan 0.000 0.272 207 P C 0.039 177.369 177.300 0.050 0.000 1.230 207 P CA -0.438 62.687 63.100 0.040 0.000 0.788 207 P CB 0.644 32.362 31.700 0.031 0.000 0.949 208 K N 1.324 121.700 120.400 -0.040 0.000 2.127 208 K HA -0.237 4.083 4.320 -0.000 0.000 0.208 208 K C 1.796 178.404 176.600 0.012 0.000 1.047 208 K CA 1.948 58.123 56.287 -0.187 0.000 0.927 208 K CB -0.631 31.529 32.500 -0.566 0.000 0.716 208 K HN 0.494 nan 8.250 nan 0.000 0.450 209 A N 0.848 123.694 122.820 0.044 0.000 2.125 209 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 209 A C 1.474 179.190 177.584 0.221 0.000 1.156 209 A CA 1.298 53.408 52.037 0.123 0.000 0.671 209 A CB -0.124 18.934 19.000 0.096 0.000 0.794 209 A HN 0.376 nan 8.150 nan 0.000 0.459 210 Q N -1.088 118.850 119.800 0.229 0.000 2.159 210 Q HA 0.445 4.785 4.340 -0.000 0.000 0.217 210 Q C -0.759 175.444 176.000 0.340 0.000 0.818 210 Q CA -0.170 55.828 55.803 0.325 0.000 1.008 210 Q CB 0.733 29.592 28.738 0.201 0.000 1.148 210 Q HN 0.518 nan 8.270 nan 0.000 0.491 211 L N -0.173 121.242 121.223 0.320 0.000 2.342 211 L HA 0.551 4.891 4.340 -0.000 0.000 0.271 211 L C -0.242 176.775 176.870 0.244 0.000 1.008 211 L CA -0.861 54.144 54.840 0.276 0.000 0.818 211 L CB 2.166 44.398 42.059 0.288 0.000 1.296 211 L HN -0.164 nan 8.230 nan 0.000 0.427 212 S N 1.835 117.593 115.700 0.096 0.000 2.542 212 S HA 0.417 4.887 4.470 -0.000 0.000 0.245 212 S C -2.153 172.243 174.600 -0.341 0.000 1.325 212 S CA -1.290 56.874 58.200 -0.060 0.000 1.176 212 S CB 1.039 64.270 63.200 0.052 0.000 1.045 212 S HN 0.312 nan 8.310 nan 0.000 0.481 213 P HA 0.134 nan 4.420 nan 0.000 0.225 213 P C 0.112 176.889 177.300 -0.872 0.000 1.156 213 P CA 0.457 62.853 63.100 -1.174 0.000 0.787 213 P CB 0.157 30.395 31.700 -2.437 0.000 0.802 214 A N -0.074 122.371 122.820 -0.625 0.000 2.316 214 A HA 0.647 4.967 4.320 -0.000 0.000 0.284 214 A C -0.017 177.394 177.584 -0.287 0.000 1.115 214 A CA 0.010 51.917 52.037 -0.216 0.000 0.812 214 A CB 0.184 19.218 19.000 0.056 0.000 1.064 214 A HN 0.153 nan 8.150 nan 0.000 0.489 215 A N 1.104 123.823 122.820 -0.169 0.000 2.517 215 A HA 0.673 4.993 4.320 -0.000 0.000 0.297 215 A C -0.645 176.934 177.584 -0.010 0.000 1.050 215 A CA 0.088 52.085 52.037 -0.067 0.000 0.694 215 A CB 1.177 20.285 19.000 0.180 0.000 1.277 215 A HN 2.325 nan 8.150 nan 0.000 0.400 216 V N -0.644 119.224 119.914 -0.077 0.000 3.007 216 V HA 0.825 4.945 4.120 -0.000 0.000 0.311 216 V C -0.581 175.437 176.094 -0.128 0.000 1.120 216 V CA -0.672 61.604 62.300 -0.039 0.000 0.980 216 V CB 1.830 33.624 31.823 -0.047 0.000 1.033 216 V HN 1.009 nan 8.190 nan 0.000 0.429 217 E N 2.842 122.960 120.200 -0.137 0.000 2.063 217 E HA 0.442 4.792 4.350 -0.000 0.000 0.265 217 E C -0.652 175.898 176.600 -0.083 0.000 0.919 217 E CA -0.957 55.287 56.400 -0.261 0.000 0.756 217 E CB 1.380 30.912 29.700 -0.280 0.000 1.120 217 E HN 0.781 nan 8.360 nan 0.000 0.414 218 I N 4.656 125.187 120.570 -0.064 0.000 2.821 218 I HA 0.003 4.173 4.170 -0.000 0.000 0.294 218 I C 1.339 177.464 176.117 0.014 0.000 1.210 218 I CA 2.157 63.466 61.300 0.015 0.000 1.430 218 I CB 0.440 38.462 38.000 0.037 0.000 1.356 218 I HN 0.903 nan 8.210 nan 0.000 0.563 219 G N 5.285 114.107 108.800 0.037 0.000 2.268 219 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.240 219 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.240 219 G C 1.295 176.216 174.900 0.035 0.000 1.010 219 G CA 0.586 45.707 45.100 0.036 0.000 0.618 219 G HN 0.634 nan 8.290 nan 0.000 0.516 220 R N 0.276 120.794 120.500 0.032 0.000 2.102 220 R HA 0.230 4.569 4.340 -0.000 0.000 0.208 220 R C 0.858 177.190 176.300 0.052 0.000 1.131 220 R CA 1.182 57.307 56.100 0.041 0.000 1.054 220 R CB -0.067 30.259 30.300 0.044 0.000 0.954 220 R HN 0.322 nan 8.270 nan 0.000 0.465 221 T N 1.991 116.579 114.554 0.058 0.000 2.940 221 T HA 0.024 4.374 4.350 -0.000 0.000 0.309 221 T C 0.122 174.862 174.700 0.067 0.000 1.056 221 T CA 0.179 62.322 62.100 0.072 0.000 1.137 221 T CB 1.200 70.117 68.868 0.083 0.000 0.976 221 T HN 0.436 nan 8.240 nan 0.000 0.547 222 S N 3.067 118.805 115.700 0.063 0.000 2.562 222 S HA 0.120 4.590 4.470 -0.000 0.000 0.281 222 S C 1.252 175.891 174.600 0.065 0.000 1.333 222 S CA -0.673 57.561 58.200 0.056 0.000 1.052 222 S CB 0.600 63.829 63.200 0.047 0.000 0.884 222 S HN 0.681 nan 8.310 nan 0.000 0.506 223 R N 1.933 122.467 120.500 0.057 0.000 2.200 223 R HA -0.077 4.263 4.340 -0.000 0.000 0.234 223 R C 2.260 178.596 176.300 0.060 0.000 1.127 223 R CA 1.439 57.576 56.100 0.061 0.000 0.989 223 R CB -0.527 29.798 30.300 0.041 0.000 0.869 223 R HN 0.734 nan 8.270 nan 0.000 0.459 224 S N -0.245 115.484 115.700 0.049 0.000 2.355 224 S HA -0.095 4.374 4.470 -0.000 0.000 0.222 224 S C 1.880 176.514 174.600 0.057 0.000 1.031 224 S CA 1.605 59.830 58.200 0.042 0.000 0.993 224 S CB -0.105 63.113 63.200 0.031 0.000 0.859 224 S HN 0.350 nan 8.310 nan 0.000 0.453 225 T N 2.063 116.658 114.554 0.069 0.000 2.857 225 T HA 0.003 4.352 4.350 -0.000 0.000 0.266 225 T C 1.955 176.731 174.700 0.127 0.000 1.048 225 T CA 0.828 62.980 62.100 0.086 0.000 1.139 225 T CB -0.353 68.563 68.868 0.082 0.000 0.874 225 T HN 0.141 nan 8.240 nan 0.000 0.455 226 V N 1.830 121.830 119.914 0.144 0.000 2.287 226 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 226 V C 2.890 179.119 176.094 0.225 0.000 1.053 226 V CA 1.910 64.346 62.300 0.226 0.000 1.027 226 V CB -1.166 30.794 31.823 0.228 0.000 0.646 226 V HN 0.535 nan 8.190 nan 0.000 0.447 227 A N -0.464 122.435 122.820 0.131 0.000 1.902 227 A HA -0.248 4.071 4.320 -0.000 0.000 0.217 227 A C 2.014 179.635 177.584 0.062 0.000 1.181 227 A CA 2.007 54.087 52.037 0.073 0.000 0.623 227 A CB -0.638 18.382 19.000 0.034 0.000 0.818 227 A HN 0.540 nan 8.150 nan 0.000 0.443 228 D N 0.030 120.472 120.400 0.069 0.000 2.097 228 D HA -0.111 4.529 4.640 -0.000 0.000 0.195 228 D C 1.919 178.263 176.300 0.073 0.000 0.989 228 D CA 1.132 55.160 54.000 0.047 0.000 0.827 228 D CB -0.321 40.502 40.800 0.038 0.000 0.966 228 D HN 0.441 nan 8.370 nan 0.000 0.456 229 L N 0.391 121.714 121.223 0.167 0.000 2.141 229 L HA -0.089 4.251 4.340 -0.000 0.000 0.209 229 L C 2.446 179.535 176.870 0.365 0.000 1.094 229 L CA 0.954 55.971 54.840 0.295 0.000 0.763 229 L CB -0.286 41.990 42.059 0.360 0.000 0.908 229 L HN -0.035 nan 8.230 nan 0.000 0.437 230 A N -0.058 122.904 122.820 0.237 0.000 1.930 230 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 230 A C 2.445 180.018 177.584 -0.018 0.000 1.175 230 A CA 1.426 53.423 52.037 -0.066 0.000 0.627 230 A CB -0.480 18.340 19.000 -0.300 0.000 0.815 230 A HN 0.317 nan 8.150 nan 0.000 0.443 231 R N -0.491 120.009 120.500 0.000 0.000 2.073 231 R HA -0.127 4.213 4.340 -0.000 0.000 0.234 231 R C 2.446 178.737 176.300 -0.015 0.000 1.134 231 R CA 1.663 57.752 56.100 -0.018 0.000 0.952 231 R CB -0.281 30.005 30.300 -0.023 0.000 0.850 231 R HN 0.527 nan 8.270 nan 0.000 0.433 232 R N -0.323 120.152 120.500 -0.042 0.000 2.096 232 R HA -0.093 4.247 4.340 -0.000 0.000 0.235 232 R C 1.852 178.141 176.300 -0.017 0.000 1.127 232 R CA 1.976 57.967 56.100 -0.182 0.000 0.968 232 R CB -0.255 29.736 30.300 -0.515 0.000 0.861 232 R HN 0.225 nan 8.270 nan 0.000 0.440 233 T N 0.337 115.041 114.554 0.250 0.000 2.635 233 T HA -0.149 4.201 4.350 -0.000 0.000 0.267 233 T C 1.791 176.676 174.700 0.307 0.000 1.040 233 T CA 1.768 64.156 62.100 0.479 0.000 1.156 233 T CB -0.234 68.889 68.868 0.424 0.000 0.863 233 T HN 0.051 nan 8.240 nan 0.000 0.430 234 V N 1.916 121.917 119.914 0.144 0.000 2.343 234 V HA -0.153 3.967 4.120 -0.000 0.000 0.247 234 V C 2.328 178.471 176.094 0.082 0.000 1.051 234 V CA 1.718 64.071 62.300 0.088 0.000 1.036 234 V CB -0.560 31.273 31.823 0.017 0.000 0.654 234 V HN 0.432 nan 8.190 nan 0.000 0.451 235 D N -0.080 120.354 120.400 0.058 0.000 2.178 235 D HA -0.120 4.520 4.640 -0.000 0.000 0.202 235 D C 2.054 178.391 176.300 0.061 0.000 0.974 235 D CA 1.056 55.075 54.000 0.032 0.000 0.841 235 D CB -0.083 40.708 40.800 -0.014 0.000 0.953 235 D HN 0.551 nan 8.370 nan 0.000 0.478 236 E N -0.482 119.799 120.200 0.134 0.000 2.479 236 E HA 0.206 4.556 4.350 -0.000 0.000 0.193 236 E C 0.951 177.647 176.600 0.160 0.000 1.049 236 E CA 0.223 56.746 56.400 0.205 0.000 0.870 236 E CB 0.595 30.528 29.700 0.388 0.000 0.944 236 E HN 0.226 nan 8.360 nan 0.000 0.492 237 G N 1.363 110.245 108.800 0.137 0.000 2.143 237 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.248 237 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.248 237 G C -0.237 174.654 174.900 -0.016 0.000 0.991 237 G CA -0.042 45.079 45.100 0.036 0.000 0.689 237 G HN 0.242 nan 8.290 nan 0.000 0.522 238 Y N -0.196 120.220 120.300 0.193 0.000 2.346 238 Y HA 0.432 4.982 4.550 -0.000 0.000 0.330 238 Y C 1.738 177.732 175.900 0.158 0.000 1.178 238 Y CA 0.917 59.127 58.100 0.183 0.000 1.331 238 Y CB 1.543 40.133 38.460 0.218 0.000 1.253 238 Y HN 0.072 nan 8.280 nan 0.000 0.529 239 G N 1.518 110.490 108.800 0.286 0.000 3.189 239 G HA2 0.344 4.303 3.960 -0.000 0.000 0.225 239 G HA3 0.344 4.303 3.960 -0.000 0.000 0.225 239 G C -0.585 174.457 174.900 0.238 0.000 1.159 239 G CA 0.080 45.321 45.100 0.235 0.000 0.763 239 G HN 0.352 nan 8.290 nan 0.000 0.549 240 V N -0.756 119.304 119.914 0.242 0.000 3.007 240 V HA 0.611 4.731 4.120 -0.000 0.000 0.311 240 V C -1.578 174.610 176.094 0.156 0.000 1.120 240 V CA -1.240 61.158 62.300 0.163 0.000 0.980 240 V CB 2.159 34.088 31.823 0.177 0.000 1.033 240 V HN 0.136 nan 8.190 nan 0.000 0.429 241 Y N 2.597 122.826 120.300 -0.119 0.000 2.396 241 Y HA 0.665 5.215 4.550 -0.000 0.000 0.332 241 Y C -1.457 174.221 175.900 -0.369 0.000 1.034 241 Y CA -0.859 57.107 58.100 -0.224 0.000 1.057 241 Y CB 1.625 39.915 38.460 -0.284 0.000 1.220 241 Y HN 0.496 nan 8.280 nan 0.000 0.440 242 L N 5.725 126.483 121.223 -0.775 0.000 2.296 242 L HA 0.514 4.854 4.340 -0.000 0.000 0.286 242 L C -0.450 175.874 176.870 -0.909 0.000 1.023 242 L CA -0.179 54.139 54.840 -0.871 0.000 0.812 242 L CB 1.708 43.235 42.059 -0.887 0.000 1.223 242 L HN 0.741 nan 8.230 nan 0.000 0.421 243 T N 3.846 117.927 114.554 -0.788 0.000 2.792 243 T HA 0.549 4.899 4.350 -0.000 0.000 0.280 243 T C -0.863 173.408 174.700 -0.715 0.000 0.990 243 T CA -0.233 61.548 62.100 -0.533 0.000 0.960 243 T CB 0.849 69.632 68.868 -0.141 0.000 0.939 243 T HN 0.188 nan 8.240 nan 0.000 0.439 244 Y N 2.010 122.023 120.300 -0.479 0.000 2.468 244 Y HA 0.425 4.975 4.550 -0.000 0.000 0.342 244 Y C 0.969 176.609 175.900 -0.434 0.000 1.021 244 Y CA -0.966 56.792 58.100 -0.570 0.000 1.079 244 Y CB 1.217 39.045 38.460 -1.053 0.000 1.226 244 Y HN 0.681 nan 8.280 nan 0.000 0.460 245 N N 1.564 120.177 118.700 -0.144 0.000 2.746 245 N HA -0.196 4.543 4.740 -0.000 0.000 0.250 245 N C -1.408 174.048 175.510 -0.090 0.000 1.055 245 N CA 0.048 53.037 53.050 -0.101 0.000 0.699 245 N CB -0.915 37.509 38.487 -0.105 0.000 0.919 245 N HN 0.608 nan 8.380 nan 0.000 0.548 246 L N 1.299 122.447 121.223 -0.124 0.000 2.462 246 L HA 0.272 4.612 4.340 -0.000 0.000 0.272 246 L C 0.796 177.644 176.870 -0.037 0.000 1.166 246 L CA 0.025 54.799 54.840 -0.110 0.000 0.880 246 L CB 0.425 42.341 42.059 -0.238 0.000 1.142 246 L HN 0.348 nan 8.230 nan 0.000 0.473 247 D N 2.832 123.239 120.400 0.011 0.000 2.595 247 D HA 0.378 5.018 4.640 -0.000 0.000 0.268 247 D C 0.793 177.133 176.300 0.066 0.000 1.181 247 D CA -0.061 53.959 54.000 0.033 0.000 1.085 247 D CB 0.555 41.373 40.800 0.031 0.000 1.186 247 D HN 0.465 nan 8.370 nan 0.000 0.621 248 G N -1.696 107.137 108.800 0.056 0.000 2.985 248 G HA2 0.322 4.282 3.960 -0.000 0.000 0.209 248 G HA3 0.322 4.282 3.960 -0.000 0.000 0.209 248 G C 0.790 175.733 174.900 0.071 0.000 1.165 248 G CA 0.126 45.262 45.100 0.060 0.000 0.776 248 G HN 0.622 nan 8.290 nan 0.000 0.541 249 G N -0.260 108.588 108.800 0.080 0.000 2.599 249 G HA2 0.329 4.289 3.960 -0.000 0.000 0.264 249 G HA3 0.329 4.289 3.960 -0.000 0.000 0.264 249 G C -0.736 174.240 174.900 0.126 0.000 1.200 249 G CA -0.403 44.745 45.100 0.081 0.000 0.896 249 G HN 0.025 nan 8.290 nan 0.000 0.536 250 D N 0.178 120.642 120.400 0.106 0.000 2.416 250 D HA 0.097 4.737 4.640 -0.000 0.000 0.240 250 D C 0.712 177.114 176.300 0.170 0.000 1.250 250 D CA -0.291 53.791 54.000 0.137 0.000 0.967 250 D CB 0.323 41.171 40.800 0.080 0.000 1.059 250 D HN 0.105 nan 8.370 nan 0.000 0.512 251 R N 2.621 123.284 120.500 0.272 0.000 2.586 251 R HA 0.107 4.447 4.340 -0.000 0.000 0.306 251 R C 1.338 177.713 176.300 0.126 0.000 1.079 251 R CA -0.201 55.990 56.100 0.151 0.000 1.083 251 R CB -0.574 29.767 30.300 0.067 0.000 1.306 251 R HN 0.302 nan 8.270 nan 0.000 0.567 252 T N 1.073 115.779 114.554 0.253 0.000 2.699 252 T HA -0.193 4.157 4.350 -0.000 0.000 0.268 252 T C 1.917 176.639 174.700 0.036 0.000 1.036 252 T CA 1.946 64.169 62.100 0.205 0.000 1.147 252 T CB 0.066 69.038 68.868 0.173 0.000 0.862 252 T HN 0.396 nan 8.240 nan 0.000 0.446 253 A N 1.863 124.700 122.820 0.028 0.000 1.930 253 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 253 A C 2.136 179.704 177.584 -0.028 0.000 1.175 253 A CA 1.602 53.636 52.037 -0.004 0.000 0.627 253 A CB -0.503 18.504 19.000 0.013 0.000 0.815 253 A HN 0.478 nan 8.150 nan 0.000 0.443 254 D N -0.159 120.234 120.400 -0.012 0.000 2.117 254 D HA -0.090 4.550 4.640 -0.000 0.000 0.198 254 D C 2.050 178.322 176.300 -0.046 0.000 0.982 254 D CA 1.554 55.560 54.000 0.011 0.000 0.828 254 D CB -0.214 40.614 40.800 0.047 0.000 0.967 254 D HN 0.264 nan 8.370 nan 0.000 0.464 255 V N 1.295 121.096 119.914 -0.189 0.000 2.358 255 V HA -0.191 3.929 4.120 -0.000 0.000 0.246 255 V C 2.593 178.237 176.094 -0.750 0.000 1.047 255 V CA 1.422 63.398 62.300 -0.539 0.000 1.035 255 V CB -0.462 31.011 31.823 -0.582 0.000 0.658 255 V HN 0.106 nan 8.190 nan 0.000 0.452 256 S N 0.095 115.571 115.700 -0.373 0.000 2.399 256 S HA -0.157 4.312 4.470 -0.000 0.000 0.231 256 S C 2.245 176.684 174.600 -0.269 0.000 1.022 256 S CA 1.290 59.314 58.200 -0.294 0.000 0.983 256 S CB -0.471 62.644 63.200 -0.142 0.000 0.803 256 S HN 0.651 nan 8.310 nan 0.000 0.480 257 A N 1.535 124.244 122.820 -0.184 0.000 1.917 257 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 257 A C 1.958 179.497 177.584 -0.075 0.000 1.182 257 A CA 2.015 54.005 52.037 -0.078 0.000 0.633 257 A CB -0.843 18.167 19.000 0.017 0.000 0.819 257 A HN 0.702 nan 8.150 nan 0.000 0.448 258 F N 0.376 120.239 119.950 -0.144 0.000 2.446 258 F HA 0.065 4.592 4.527 -0.000 0.000 0.292 258 F C 2.221 177.790 175.800 -0.385 0.000 1.096 258 F CA 1.525 59.338 58.000 -0.311 0.000 1.438 258 F CB -1.315 37.410 39.000 -0.458 0.000 1.107 258 F HN 0.164 nan 8.300 nan 0.000 0.546 259 T N -1.300 112.786 114.554 -0.779 0.000 2.867 259 T HA -0.101 4.249 4.350 -0.000 0.000 0.268 259 T C 1.974 176.533 174.700 -0.235 0.000 1.057 259 T CA 1.180 63.002 62.100 -0.462 0.000 1.136 259 T CB -0.617 68.038 68.868 -0.355 0.000 0.874 259 T HN 0.377 nan 8.240 nan 0.000 0.466 260 R N 0.854 121.233 120.500 -0.202 0.000 2.091 260 R HA -0.062 4.277 4.340 -0.000 0.000 0.238 260 R C 2.733 178.967 176.300 -0.111 0.000 1.136 260 R CA 1.627 57.658 56.100 -0.115 0.000 0.959 260 R CB -0.168 30.075 30.300 -0.094 0.000 0.856 260 R HN 0.513 nan 8.270 nan 0.000 0.437 261 E N 0.622 120.736 120.200 -0.144 0.000 2.046 261 E HA -0.111 4.238 4.350 -0.000 0.000 0.190 261 E C 2.192 178.679 176.600 -0.189 0.000 0.982 261 E CA 0.911 57.231 56.400 -0.134 0.000 0.800 261 E CB -0.157 29.470 29.700 -0.121 0.000 0.756 261 E HN 0.343 nan 8.360 nan 0.000 0.449 262 L N -0.517 120.496 121.223 -0.350 0.000 2.072 262 L HA -0.114 4.226 4.340 -0.000 0.000 0.205 262 L C 1.886 178.479 176.870 -0.463 0.000 1.079 262 L CA 1.109 55.622 54.840 -0.545 0.000 0.752 262 L CB -0.234 41.205 42.059 -1.033 0.000 0.906 262 L HN 0.135 nan 8.230 nan 0.000 0.436 263 Y N -1.112 119.165 120.300 -0.037 0.000 2.426 263 Y HA 0.367 4.917 4.550 -0.000 0.000 0.249 263 Y C 1.715 177.592 175.900 -0.038 0.000 1.103 263 Y CA -0.160 57.919 58.100 -0.035 0.000 1.256 263 Y CB 0.052 38.483 38.460 -0.048 0.000 1.208 263 Y HN 0.165 nan 8.280 nan 0.000 0.519 264 G N 0.462 109.293 108.800 0.052 0.000 2.136 264 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.242 264 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.242 264 G C 0.155 175.065 174.900 0.017 0.000 0.989 264 G CA 0.465 45.579 45.100 0.022 0.000 0.682 264 G HN 0.439 nan 8.290 nan 0.000 0.522 265 S N -0.197 115.516 115.700 0.022 0.000 2.546 265 S HA 0.617 5.087 4.470 -0.000 0.000 0.274 265 S C -0.077 174.501 174.600 -0.037 0.000 1.121 265 S CA 0.188 58.387 58.200 -0.001 0.000 0.887 265 S CB 1.526 64.733 63.200 0.012 0.000 1.094 265 S HN 0.738 nan 8.310 nan 0.000 0.474 266 E N 2.567 122.738 120.200 -0.049 0.000 2.312 266 E HA 0.690 5.040 4.350 -0.000 0.000 0.259 266 E C -0.226 176.331 176.600 -0.071 0.000 1.122 266 E CA -0.736 55.617 56.400 -0.078 0.000 0.922 266 E CB 1.157 30.823 29.700 -0.057 0.000 1.109 266 E HN 0.595 nan 8.360 nan 0.000 0.442 267 A N 0.532 123.300 122.820 -0.086 0.000 2.294 267 A HA 0.585 4.905 4.320 -0.000 0.000 0.330 267 A C -0.158 177.435 177.584 0.016 0.000 1.133 267 A CA -0.398 51.615 52.037 -0.041 0.000 0.836 267 A CB 1.123 20.083 19.000 -0.067 0.000 1.190 267 A HN 0.661 nan 8.150 nan 0.000 0.492 268 V N -1.034 118.900 119.914 0.034 0.000 2.769 268 V HA 0.843 4.963 4.120 -0.000 0.000 0.312 268 V C -0.348 175.738 176.094 -0.013 0.000 1.061 268 V CA -0.976 61.332 62.300 0.013 0.000 0.931 268 V CB 1.621 33.435 31.823 -0.014 0.000 1.010 268 V HN 1.024 nan 8.190 nan 0.000 0.433 269 R N 2.119 122.569 120.500 -0.084 0.000 2.480 269 R HA 0.608 4.947 4.340 -0.000 0.000 0.306 269 R C 0.278 176.458 176.300 -0.199 0.000 0.958 269 R CA 0.136 56.063 56.100 -0.289 0.000 0.861 269 R CB 1.982 32.076 30.300 -0.344 0.000 1.171 269 R HN 1.143 nan 8.270 nan 0.000 0.445 270 T N 0.000 114.429 114.554 -0.209 0.000 3.816 270 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 270 T CA 0.000 62.025 62.100 -0.124 0.000 1.349 270 T CB 0.000 68.811 68.868 -0.095 0.000 0.612 270 T HN 0.000 nan 8.240 nan 0.000 0.658