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 3lfy_1_C DATA FIRST_RESID 1 DATA SEQUENCE IPEYVDWRQK GAVTPVKNQG ScGSXWAFSA VVTIEGIIKI RTGNLNEYSE DATA SEQUENCE QELLDcDRRS YGcNGGYPWS ALQLVAQYGI HYRNTYPYEG VQRYcRSREK DATA SEQUENCE GPYAAKTDGV RQVQPYNEGA LLYSIANQPV SVVLEAAGKD FQLYRGGIFV DATA SEQUENCE GPcGNKVDHA VAAVGYGPNY ILIKNSWGTG WGENGYIRIK RGTGNSYGVc DATA SEQUENCE GLYTSSFYPV KN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.179 176.117 0.104 0.000 1.063 1 I CA 0.000 61.370 61.300 0.116 0.000 1.566 1 I CB 0.000 38.103 38.000 0.172 0.000 1.214 2 P HA 0.334 nan 4.420 nan 0.000 0.272 2 P C 0.214 177.584 177.300 0.116 0.000 1.240 2 P CA -0.384 62.754 63.100 0.064 0.000 0.791 2 P CB 0.652 32.348 31.700 -0.008 0.000 0.978 3 E N -0.891 119.369 120.200 0.100 0.000 2.208 3 E HA -0.081 4.269 4.350 -0.000 0.000 0.193 3 E C -0.272 176.234 176.600 -0.156 0.000 0.988 3 E CA 0.929 57.354 56.400 0.041 0.000 0.828 3 E CB -0.076 29.679 29.700 0.092 0.000 0.763 3 E HN 0.455 nan 8.360 nan 0.000 0.478 4 Y N -0.600 119.632 120.300 -0.113 0.000 2.462 4 Y HA 0.435 4.985 4.550 -0.000 0.000 0.346 4 Y C -0.475 175.135 175.900 -0.484 0.000 0.976 4 Y CA -1.029 56.906 58.100 -0.276 0.000 1.044 4 Y CB 2.108 40.480 38.460 -0.147 0.000 1.230 4 Y HN -0.352 nan 8.280 nan 0.000 0.455 5 V N 2.654 122.224 119.914 -0.574 0.000 2.777 5 V HA 0.401 4.521 4.120 -0.000 0.000 0.306 5 V C -1.472 174.389 176.094 -0.389 0.000 1.112 5 V CA -0.842 61.084 62.300 -0.623 0.000 0.917 5 V CB 2.147 33.395 31.823 -0.958 0.000 1.018 5 V HN 0.795 nan 8.190 nan 0.000 0.426 6 D N 2.728 122.930 120.400 -0.329 0.000 2.351 6 D HA 0.179 4.819 4.640 -0.000 0.000 0.235 6 D C -0.006 176.228 176.300 -0.111 0.000 1.331 6 D CA -0.381 53.544 54.000 -0.126 0.000 0.959 6 D CB 0.889 41.654 40.800 -0.059 0.000 1.432 6 D HN 0.525 nan 8.370 nan 0.000 0.544 7 W N 2.286 123.573 121.300 -0.022 0.000 2.662 7 W HA -0.010 4.650 4.660 0.000 0.000 0.249 7 W C 2.119 178.642 176.519 0.006 0.000 1.251 7 W CA 0.121 57.464 57.345 -0.003 0.000 1.277 7 W CB 0.058 29.529 29.460 0.017 0.000 1.140 7 W HN 0.258 nan 8.180 nan 0.000 0.645 8 R N -0.116 120.481 120.500 0.162 0.000 2.119 8 R HA -0.096 4.244 4.340 -0.000 0.000 0.222 8 R C 1.779 178.112 176.300 0.055 0.000 1.088 8 R CA 1.070 57.228 56.100 0.097 0.000 0.984 8 R CB -0.363 29.940 30.300 0.004 0.000 0.884 8 R HN 0.355 nan 8.270 nan 0.000 0.447 9 Q N 0.082 119.887 119.800 0.008 0.000 2.482 9 Q HA -0.041 4.299 4.340 -0.000 0.000 0.209 9 Q C 0.873 176.870 176.000 -0.004 0.000 0.961 9 Q CA 0.769 56.560 55.803 -0.020 0.000 0.945 9 Q CB 0.291 28.989 28.738 -0.067 0.000 1.012 9 Q HN -0.034 nan 8.270 nan 0.000 0.515 10 K N -0.395 120.033 120.400 0.047 0.000 2.387 10 K HA 0.155 4.475 4.320 -0.000 0.000 0.203 10 K C 0.440 177.127 176.600 0.144 0.000 1.030 10 K CA 0.243 56.586 56.287 0.093 0.000 1.099 10 K CB 0.815 33.407 32.500 0.153 0.000 0.863 10 K HN 0.220 nan 8.250 nan 0.000 0.529 11 G N 0.750 109.622 108.800 0.119 0.000 2.341 11 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.292 11 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.292 11 G C 0.628 175.609 174.900 0.136 0.000 1.021 11 G CA 0.515 45.681 45.100 0.109 0.000 0.905 11 G HN 0.376 nan 8.290 nan 0.000 0.508 12 A N -1.358 121.579 122.820 0.194 0.000 2.348 12 A HA 0.668 4.988 4.320 -0.000 0.000 0.224 12 A C 0.772 178.429 177.584 0.122 0.000 1.227 12 A CA 0.895 53.033 52.037 0.167 0.000 0.885 12 A CB 0.758 19.909 19.000 0.251 0.000 0.933 12 A HN 0.955 nan 8.150 nan 0.000 0.506 13 V N 1.070 121.074 119.914 0.150 0.000 2.604 13 V HA 0.460 4.580 4.120 -0.000 0.000 0.305 13 V C 0.393 176.567 176.094 0.133 0.000 1.043 13 V CA -0.317 62.072 62.300 0.150 0.000 0.888 13 V CB 1.725 33.680 31.823 0.220 0.000 0.995 13 V HN 0.451 nan 8.190 nan 0.000 0.429 14 T N 2.666 117.287 114.554 0.112 0.000 2.902 14 T HA 0.586 4.936 4.350 -0.000 0.000 0.280 14 T C -2.597 172.170 174.700 0.112 0.000 0.992 14 T CA -1.978 60.175 62.100 0.088 0.000 1.015 14 T CB 1.285 70.184 68.868 0.051 0.000 1.044 14 T HN 0.441 nan 8.240 nan 0.000 0.520 15 P HA 0.161 nan 4.420 nan 0.000 0.270 15 P C -0.573 176.773 177.300 0.076 0.000 1.227 15 P CA -0.526 62.636 63.100 0.104 0.000 0.788 15 P CB 0.244 31.991 31.700 0.079 0.000 0.926 16 V N 3.306 123.258 119.914 0.062 0.000 2.470 16 V HA 0.061 4.181 4.120 -0.000 0.000 0.276 16 V C 0.788 176.894 176.094 0.020 0.000 1.040 16 V CA 0.285 62.576 62.300 -0.015 0.000 1.008 16 V CB -0.119 31.667 31.823 -0.062 0.000 0.990 16 V HN 0.450 nan 8.190 nan 0.000 0.477 17 K N 3.589 124.002 120.400 0.021 0.000 2.177 17 K HA 0.435 4.755 4.320 -0.000 0.000 0.238 17 K C -0.293 176.259 176.600 -0.079 0.000 1.015 17 K CA -0.875 55.442 56.287 0.050 0.000 0.922 17 K CB 0.910 33.551 32.500 0.235 0.000 1.127 17 K HN 0.507 nan 8.250 nan 0.000 0.469 18 N N 1.530 120.165 118.700 -0.107 0.000 2.399 18 N HA 0.031 4.771 4.740 -0.000 0.000 0.280 18 N C 0.469 175.752 175.510 -0.378 0.000 1.008 18 N CA -0.039 52.908 53.050 -0.171 0.000 0.894 18 N CB 1.755 40.229 38.487 -0.021 0.000 1.273 18 N HN 0.580 nan 8.380 nan 0.000 0.486 19 Q N 3.100 122.560 119.800 -0.567 0.000 2.135 19 Q HA -0.026 4.314 4.340 -0.000 0.000 0.204 19 Q C 0.810 176.758 176.000 -0.087 0.000 0.981 19 Q CA 1.757 57.179 55.803 -0.635 0.000 0.856 19 Q CB -0.235 28.302 28.738 -0.335 0.000 0.902 19 Q HN 0.920 nan 8.270 nan 0.000 0.425 20 G N -0.186 108.593 108.800 -0.036 0.000 2.553 20 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.242 20 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.242 20 G C -0.108 174.791 174.900 -0.001 0.000 1.277 20 G CA 0.147 45.261 45.100 0.024 0.000 0.910 20 G HN 0.780 nan 8.290 nan 0.000 0.576 21 S N -1.014 114.695 115.700 0.015 0.000 3.548 21 S HA 0.553 5.023 4.470 -0.000 0.000 0.195 21 S C -0.046 174.585 174.600 0.051 0.000 1.432 21 S CA 0.233 58.437 58.200 0.005 0.000 1.087 21 S CB -0.159 63.036 63.200 -0.009 0.000 1.337 21 S HN 1.270 nan 8.310 nan 0.000 0.505 22 c N 1.219 119.873 118.600 0.091 0.000 2.609 22 c HA 0.751 5.321 4.570 -0.000 0.000 0.313 22 c C 1.095 175.286 174.090 0.170 0.000 1.175 22 c CA -0.785 55.630 56.329 0.144 0.000 1.434 22 c CB 1.333 43.975 42.510 0.220 0.000 2.005 22 c HN 0.804 nan 8.230 nan 0.000 0.471 23 G N 3.107 112.029 108.800 0.204 0.000 3.316 23 G HA2 0.396 4.356 3.960 -0.000 0.000 0.255 23 G HA3 0.396 4.356 3.960 -0.000 0.000 0.255 23 G C 0.364 175.500 174.900 0.392 0.000 0.880 23 G CA 0.257 45.515 45.100 0.264 0.000 1.956 23 G HN 0.891 nan 8.290 nan 0.000 0.634 27 A N 1.618 123.802 122.820 -1.061 0.000 1.840 27 A HA 0.058 4.378 4.320 -0.000 0.000 0.214 27 A C 1.825 179.087 177.584 -0.537 0.000 1.198 27 A CA 2.081 53.558 52.037 -0.934 0.000 0.608 27 A CB -1.327 16.925 19.000 -1.246 0.000 0.839 27 A HN 0.090 nan 8.150 nan 0.000 0.443 28 F N 0.654 120.313 119.950 -0.485 0.000 2.065 28 F HA -0.224 4.303 4.527 -0.000 0.000 0.298 28 F C 3.045 178.692 175.800 -0.255 0.000 1.112 28 F CA 1.833 59.626 58.000 -0.346 0.000 1.212 28 F CB -0.690 38.106 39.000 -0.340 0.000 0.975 28 F HN 0.284 nan 8.300 nan 0.000 0.476 29 S N 0.037 115.696 115.700 -0.069 0.000 2.369 29 S HA -0.306 4.164 4.470 -0.000 0.000 0.225 29 S C 2.347 176.907 174.600 -0.067 0.000 1.043 29 S CA 1.758 59.915 58.200 -0.071 0.000 1.074 29 S CB -0.872 62.286 63.200 -0.070 0.000 0.962 29 S HN 0.342 nan 8.310 nan 0.000 0.433 30 A N 0.910 123.674 122.820 -0.093 0.000 1.873 30 A HA -0.072 4.248 4.320 -0.000 0.000 0.218 30 A C 2.472 179.985 177.584 -0.117 0.000 1.193 30 A CA 2.172 54.155 52.037 -0.090 0.000 0.629 30 A CB -1.409 17.524 19.000 -0.111 0.000 0.826 30 A HN 0.532 nan 8.150 nan 0.000 0.447 31 V N -0.359 119.449 119.914 -0.176 0.000 2.324 31 V HA -0.276 3.844 4.120 -0.000 0.000 0.250 31 V C 2.596 178.650 176.094 -0.067 0.000 1.060 31 V CA 2.090 64.301 62.300 -0.149 0.000 1.042 31 V CB -0.801 30.884 31.823 -0.230 0.000 0.650 31 V HN 0.396 nan 8.190 nan 0.000 0.450 32 V N 0.783 120.660 119.914 -0.061 0.000 2.287 32 V HA -0.302 3.818 4.120 -0.000 0.000 0.248 32 V C 2.824 178.902 176.094 -0.025 0.000 1.053 32 V CA 2.720 65.010 62.300 -0.018 0.000 1.027 32 V CB -1.193 30.627 31.823 -0.006 0.000 0.646 32 V HN 0.867 nan 8.190 nan 0.000 0.447 33 T N -1.620 112.911 114.554 -0.037 0.000 2.867 33 T HA -0.108 4.242 4.350 -0.000 0.000 0.268 33 T C 1.757 176.413 174.700 -0.073 0.000 1.057 33 T CA 1.617 63.688 62.100 -0.048 0.000 1.136 33 T CB -0.469 68.400 68.868 0.001 0.000 0.874 33 T HN 0.431 nan 8.240 nan 0.000 0.466 34 I N 1.103 121.622 120.570 -0.084 0.000 2.353 34 I HA -0.058 4.112 4.170 -0.000 0.000 0.248 34 I C 2.770 178.848 176.117 -0.066 0.000 1.119 34 I CA 1.320 62.533 61.300 -0.145 0.000 1.417 34 I CB -0.338 37.507 38.000 -0.258 0.000 1.078 34 I HN 0.344 nan 8.210 nan 0.000 0.421 35 E N 0.951 121.194 120.200 0.071 0.000 2.106 35 E HA -0.123 4.227 4.350 -0.000 0.000 0.192 35 E C 2.309 178.954 176.600 0.074 0.000 0.984 35 E CA 1.132 57.657 56.400 0.207 0.000 0.806 35 E CB -0.272 29.526 29.700 0.165 0.000 0.750 35 E HN 0.576 nan 8.360 nan 0.000 0.458 36 G N 1.637 110.418 108.800 -0.032 0.000 2.434 36 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.214 36 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.214 36 G C 1.593 176.389 174.900 -0.173 0.000 1.202 36 G CA 0.477 45.491 45.100 -0.144 0.000 0.788 36 G HN 0.145 nan 8.290 nan 0.000 0.539 37 I N 1.159 121.634 120.570 -0.159 0.000 2.194 37 I HA -0.155 4.015 4.170 -0.000 0.000 0.246 37 I C 2.420 178.497 176.117 -0.067 0.000 1.093 37 I CA 0.801 62.022 61.300 -0.131 0.000 1.355 37 I CB -0.144 37.797 38.000 -0.098 0.000 1.046 37 I HN 0.066 nan 8.210 nan 0.000 0.413 38 I N 0.356 120.909 120.570 -0.029 0.000 2.286 38 I HA -0.246 3.924 4.170 -0.000 0.000 0.248 38 I C 2.419 178.569 176.117 0.056 0.000 1.115 38 I CA 1.232 62.549 61.300 0.028 0.000 1.392 38 I CB -1.504 36.561 38.000 0.109 0.000 1.065 38 I HN 0.291 nan 8.210 nan 0.000 0.418 39 K N 1.522 121.955 120.400 0.055 0.000 2.026 39 K HA -0.136 4.184 4.320 -0.000 0.000 0.208 39 K C 2.112 178.746 176.600 0.056 0.000 1.048 39 K CA 1.442 57.768 56.287 0.064 0.000 0.929 39 K CB -0.500 32.038 32.500 0.064 0.000 0.713 39 K HN 0.263 nan 8.250 nan 0.000 0.439 40 I N 0.902 121.484 120.570 0.019 0.000 2.127 40 I HA -0.339 3.831 4.170 -0.000 0.000 0.241 40 I C 2.661 178.806 176.117 0.047 0.000 1.075 40 I CA 1.274 62.600 61.300 0.044 0.000 1.334 40 I CB -0.226 37.754 38.000 -0.032 0.000 1.040 40 I HN 0.129 nan 8.210 nan 0.000 0.405 41 R N 0.527 121.041 120.500 0.023 0.000 2.070 41 R HA -0.137 4.203 4.340 -0.000 0.000 0.227 41 R C 2.487 178.810 176.300 0.038 0.000 1.147 41 R CA 2.346 58.462 56.100 0.027 0.000 0.924 41 R CB -1.489 28.817 30.300 0.011 0.000 0.827 41 R HN 0.485 nan 8.270 nan 0.000 0.431 42 T N -2.388 112.193 114.554 0.045 0.000 2.821 42 T HA -0.003 4.347 4.350 -0.000 0.000 0.267 42 T C 1.354 176.088 174.700 0.057 0.000 1.046 42 T CA 1.531 63.663 62.100 0.054 0.000 1.139 42 T CB -0.166 68.745 68.868 0.071 0.000 0.871 42 T HN 0.552 nan 8.240 nan 0.000 0.454 43 G N 1.440 110.277 108.800 0.062 0.000 2.140 43 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.211 43 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.211 43 G C -0.383 174.555 174.900 0.063 0.000 1.013 43 G CA -0.152 44.986 45.100 0.063 0.000 0.705 43 G HN 0.715 nan 8.290 nan 0.000 0.508 44 N N -0.505 118.239 118.700 0.073 0.000 2.336 44 N HA 0.489 5.229 4.740 -0.000 0.000 0.290 44 N C -1.061 174.498 175.510 0.081 0.000 1.058 44 N CA -0.641 52.452 53.050 0.071 0.000 0.865 44 N CB 2.206 40.738 38.487 0.076 0.000 1.581 44 N HN 0.218 nan 8.380 nan 0.000 0.480 45 L N 2.220 123.480 121.223 0.061 0.000 2.290 45 L HA 0.434 4.774 4.340 -0.000 0.000 0.284 45 L C -0.492 176.390 176.870 0.020 0.000 1.078 45 L CA 0.206 55.080 54.840 0.056 0.000 0.815 45 L CB -0.006 42.082 42.059 0.048 0.000 1.162 45 L HN 0.533 nan 8.230 nan 0.000 0.435 46 N N 2.774 121.474 118.700 0.000 0.000 2.329 46 N HA 0.404 5.144 4.740 -0.000 0.000 0.282 46 N C -1.602 173.731 175.510 -0.294 0.000 1.198 46 N CA -0.879 52.078 53.050 -0.154 0.000 0.790 46 N CB 1.761 40.146 38.487 -0.170 0.000 1.579 46 N HN 0.576 nan 8.380 nan 0.000 0.475 47 E N 1.072 121.082 120.200 -0.317 0.000 2.175 47 E HA 0.304 4.654 4.350 -0.000 0.000 0.278 47 E C -1.300 175.078 176.600 -0.370 0.000 0.969 47 E CA -0.361 55.898 56.400 -0.235 0.000 0.796 47 E CB 1.212 30.854 29.700 -0.098 0.000 1.104 47 E HN 0.388 nan 8.360 nan 0.000 0.395 48 Y N 0.364 120.671 120.300 0.012 0.000 2.528 48 Y HA 0.189 4.739 4.550 -0.000 0.000 0.335 48 Y C 0.620 176.453 175.900 -0.111 0.000 1.093 48 Y CA -0.964 57.118 58.100 -0.030 0.000 1.134 48 Y CB 1.784 40.183 38.460 -0.102 0.000 1.253 48 Y HN 0.336 nan 8.280 nan 0.000 0.478 49 S N 1.195 116.936 115.700 0.068 0.000 2.466 49 S HA 0.028 4.498 4.470 -0.000 0.000 0.286 49 S C 0.482 174.918 174.600 -0.273 0.000 1.221 49 S CA -0.385 57.755 58.200 -0.099 0.000 1.091 49 S CB 0.174 63.314 63.200 -0.100 0.000 0.956 49 S HN 0.725 nan 8.310 nan 0.000 0.501 50 E N 3.464 123.430 120.200 -0.390 0.000 2.170 50 E HA -0.043 4.307 4.350 -0.000 0.000 0.191 50 E C 1.911 178.278 176.600 -0.388 0.000 0.981 50 E CA 0.465 56.522 56.400 -0.572 0.000 0.830 50 E CB -0.148 28.858 29.700 -1.156 0.000 0.775 50 E HN 0.716 nan 8.360 nan 0.000 0.470 51 Q N 1.422 121.089 119.800 -0.222 0.000 2.061 51 Q HA -0.250 4.090 4.340 -0.000 0.000 0.204 51 Q C 1.988 177.731 176.000 -0.427 0.000 0.984 51 Q CA 2.096 57.799 55.803 -0.166 0.000 0.846 51 Q CB -0.170 28.529 28.738 -0.065 0.000 0.902 51 Q HN 0.399 nan 8.270 nan 0.000 0.421 52 E N -0.670 119.007 120.200 -0.870 0.000 2.070 52 E HA -0.210 4.140 4.350 -0.000 0.000 0.197 52 E C 1.924 178.340 176.600 -0.305 0.000 1.004 52 E CA 1.467 57.353 56.400 -0.858 0.000 0.805 52 E CB -0.230 29.021 29.700 -0.748 0.000 0.744 52 E HN 0.472 nan 8.360 nan 0.000 0.451 53 L N 0.299 121.357 121.223 -0.276 0.000 2.093 53 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 53 L C 2.628 179.499 176.870 0.003 0.000 1.085 53 L CA 0.313 55.066 54.840 -0.144 0.000 0.755 53 L CB -0.385 41.508 42.059 -0.278 0.000 0.904 53 L HN 0.270 nan 8.230 nan 0.000 0.435 54 L N 0.089 121.232 121.223 -0.134 0.000 1.989 54 L HA -0.252 4.088 4.340 -0.000 0.000 0.211 54 L C 2.091 179.071 176.870 0.182 0.000 1.071 54 L CA 1.996 56.874 54.840 0.064 0.000 0.749 54 L CB -0.623 41.441 42.059 0.007 0.000 0.890 54 L HN 0.233 nan 8.230 nan 0.000 0.431 55 D N -1.608 118.833 120.400 0.069 0.000 2.137 55 D HA -0.136 4.504 4.640 -0.000 0.000 0.202 55 D C 2.304 178.664 176.300 0.100 0.000 0.970 55 D CA 1.491 55.546 54.000 0.092 0.000 0.837 55 D CB -0.522 40.334 40.800 0.092 0.000 0.981 55 D HN 0.399 nan 8.370 nan 0.000 0.475 56 c N 0.884 119.531 118.600 0.079 0.000 2.486 56 c HA -0.045 4.525 4.570 -0.000 0.000 0.279 56 c C 1.016 175.144 174.090 0.064 0.000 1.302 56 c CA -0.281 56.093 56.329 0.075 0.000 1.720 56 c CB -0.502 42.047 42.510 0.064 0.000 2.030 56 c HN 0.224 nan 8.230 nan 0.000 0.490 57 D N 0.811 121.263 120.400 0.086 0.000 2.356 57 D HA -0.020 4.620 4.640 -0.000 0.000 0.272 57 D C 1.220 177.473 176.300 -0.078 0.000 1.337 57 D CA 0.427 54.436 54.000 0.015 0.000 0.970 57 D CB 0.178 41.011 40.800 0.055 0.000 1.092 57 D HN 0.383 nan 8.370 nan 0.000 0.516 58 R N 2.848 123.307 120.500 -0.069 0.000 2.307 58 R HA 0.049 4.389 4.340 -0.000 0.000 0.199 58 R C 1.447 177.644 176.300 -0.171 0.000 1.000 58 R CA 0.361 56.410 56.100 -0.084 0.000 1.023 58 R CB 0.413 30.699 30.300 -0.023 0.000 0.908 58 R HN 0.413 nan 8.270 nan 0.000 0.473 59 R N -0.685 119.661 120.500 -0.256 0.000 2.254 59 R HA 0.159 4.499 4.340 -0.000 0.000 0.195 59 R C 0.591 176.508 176.300 -0.638 0.000 0.957 59 R CA 0.121 56.025 56.100 -0.327 0.000 1.024 59 R CB 0.441 30.569 30.300 -0.288 0.000 0.952 59 R HN -0.081 nan 8.270 nan 0.000 0.484 60 S N -0.095 115.129 115.700 -0.793 0.000 2.693 60 S HA 0.236 4.706 4.470 -0.000 0.000 0.276 60 S C -0.279 173.680 174.600 -1.069 0.000 1.192 60 S CA -0.529 56.898 58.200 -1.289 0.000 0.994 60 S CB 0.479 62.565 63.200 -1.857 0.000 1.012 60 S HN 0.169 nan 8.310 nan 0.000 0.550 61 Y N 1.126 121.169 120.300 -0.428 0.000 2.801 61 Y HA 0.393 4.943 4.550 -0.000 0.000 0.318 61 Y C 1.495 177.382 175.900 -0.021 0.000 1.073 61 Y CA -0.061 57.938 58.100 -0.169 0.000 1.360 61 Y CB -0.625 37.741 38.460 -0.156 0.000 1.220 61 Y HN 0.983 nan 8.280 nan 0.000 0.536 62 G N 0.225 109.107 108.800 0.136 0.000 2.622 62 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.307 62 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.307 62 G C 0.793 175.922 174.900 0.382 0.000 1.226 62 G CA 0.394 45.673 45.100 0.298 0.000 0.997 62 G HN 0.403 nan 8.290 nan 0.000 0.551 63 c N 1.136 119.891 118.600 0.259 0.000 2.454 63 c HA 0.436 5.006 4.570 -0.000 0.000 0.321 63 c C 1.540 175.752 174.090 0.202 0.000 1.299 63 c CA 0.594 57.069 56.329 0.242 0.000 1.683 63 c CB -1.811 40.798 42.510 0.165 0.000 1.772 63 c HN 0.589 nan 8.230 nan 0.000 0.596 64 N N 0.701 119.525 118.700 0.207 0.000 2.351 64 N HA 0.396 5.136 4.740 -0.000 0.000 0.254 64 N C 0.307 175.893 175.510 0.126 0.000 1.241 64 N CA 0.954 54.083 53.050 0.131 0.000 0.883 64 N CB 0.333 38.873 38.487 0.089 0.000 1.202 64 N HN 0.509 nan 8.380 nan 0.000 0.512 65 G N -1.650 107.270 108.800 0.201 0.000 2.541 65 G HA2 0.392 4.352 3.960 -0.000 0.000 0.686 65 G HA3 0.392 4.352 3.960 -0.000 0.000 0.686 65 G C -0.292 174.394 174.900 -0.356 0.000 1.286 65 G CA -0.517 44.636 45.100 0.088 0.000 0.894 65 G HN 0.624 nan 8.290 nan 0.000 0.575 66 G N -1.890 106.378 108.800 -0.887 0.000 2.322 66 G HA2 0.683 4.643 3.960 -0.000 0.000 0.295 66 G HA3 0.683 4.643 3.960 -0.000 0.000 0.295 66 G C -1.787 172.286 174.900 -1.378 0.000 1.369 66 G CA -0.259 43.676 45.100 -1.942 0.000 0.821 66 G HN 1.394 nan 8.290 nan 0.000 0.536 67 Y N -0.382 119.354 120.300 -0.940 0.000 2.364 67 Y HA 0.500 5.050 4.550 0.000 0.000 0.340 67 Y C -1.715 173.844 175.900 -0.568 0.000 0.975 67 Y CA -2.105 55.551 58.100 -0.740 0.000 1.089 67 Y CB 2.599 40.190 38.460 -1.449 0.000 1.192 67 Y HN 0.299 nan 8.280 nan 0.000 0.454 68 P HA -0.149 nan 4.420 nan 0.000 0.219 68 P C 1.381 178.525 177.300 -0.261 0.000 1.150 68 P CA 1.597 64.652 63.100 -0.075 0.000 0.814 68 P CB 0.092 31.815 31.700 0.039 0.000 0.787 69 W N 0.784 121.816 121.300 -0.447 0.000 2.353 69 W HA -0.145 4.515 4.660 -0.000 0.000 0.319 69 W C 1.924 178.265 176.519 -0.296 0.000 1.207 69 W CA 1.562 58.516 57.345 -0.651 0.000 1.291 69 W CB -2.329 26.402 29.460 -1.216 0.000 1.159 69 W HN 0.056 nan 8.180 nan 0.000 0.478 70 S N 2.034 117.331 115.700 -0.671 0.000 2.387 70 S HA -0.195 4.275 4.470 -0.000 0.000 0.230 70 S C 2.171 176.636 174.600 -0.225 0.000 1.035 70 S CA 2.139 60.075 58.200 -0.441 0.000 1.014 70 S CB -1.135 61.548 63.200 -0.862 0.000 0.836 70 S HN 0.366 nan 8.310 nan 0.000 0.466 71 A N 1.638 124.347 122.820 -0.186 0.000 1.933 71 A HA 0.199 4.519 4.320 -0.000 0.000 0.218 71 A C 2.330 179.869 177.584 -0.076 0.000 1.175 71 A CA 1.335 53.363 52.037 -0.015 0.000 0.628 71 A CB -0.707 18.379 19.000 0.144 0.000 0.814 71 A HN 0.563 nan 8.150 nan 0.000 0.444 72 L N -1.466 119.703 121.223 -0.091 0.000 2.240 72 L HA -0.108 4.232 4.340 -0.000 0.000 0.211 72 L C 2.702 179.516 176.870 -0.093 0.000 1.106 72 L CA 1.070 55.856 54.840 -0.091 0.000 0.793 72 L CB -0.324 41.702 42.059 -0.056 0.000 0.927 72 L HN 0.476 nan 8.230 nan 0.000 0.446 73 Q N 0.062 119.821 119.800 -0.068 0.000 2.226 73 Q HA -0.159 4.181 4.340 -0.000 0.000 0.204 73 Q C 2.248 178.181 176.000 -0.111 0.000 0.975 73 Q CA 1.166 56.930 55.803 -0.064 0.000 0.866 73 Q CB 0.128 28.865 28.738 -0.001 0.000 0.915 73 Q HN 0.511 nan 8.270 nan 0.000 0.440 74 L N -1.075 120.092 121.223 -0.092 0.000 2.131 74 L HA -0.097 4.243 4.340 -0.000 0.000 0.206 74 L C 2.010 178.792 176.870 -0.146 0.000 1.087 74 L CA 0.492 55.294 54.840 -0.063 0.000 0.767 74 L CB -0.051 42.011 42.059 0.004 0.000 0.917 74 L HN 0.109 nan 8.230 nan 0.000 0.441 75 V N -0.156 119.643 119.914 -0.190 0.000 2.809 75 V HA -0.137 3.983 4.120 -0.000 0.000 0.256 75 V C 2.282 178.219 176.094 -0.263 0.000 1.080 75 V CA 1.469 63.605 62.300 -0.274 0.000 1.102 75 V CB -0.553 31.104 31.823 -0.277 0.000 0.705 75 V HN 0.444 nan 8.190 nan 0.000 0.475 76 A N -1.227 121.464 122.820 -0.215 0.000 2.267 76 A HA 0.043 4.363 4.320 -0.000 0.000 0.213 76 A C 2.042 179.490 177.584 -0.227 0.000 1.192 76 A CA 0.585 52.505 52.037 -0.195 0.000 0.851 76 A CB -0.012 18.898 19.000 -0.151 0.000 0.881 76 A HN 0.504 nan 8.150 nan 0.000 0.494 77 Q N -2.444 117.164 119.800 -0.320 0.000 2.316 77 Q HA 0.141 4.481 4.340 -0.000 0.000 0.235 77 Q C 0.374 175.961 176.000 -0.689 0.000 0.863 77 Q CA 0.469 55.968 55.803 -0.506 0.000 0.939 77 Q CB 0.428 28.780 28.738 -0.643 0.000 1.108 77 Q HN 0.646 nan 8.270 nan 0.000 0.522 78 Y N -1.760 118.417 120.300 -0.205 0.000 3.284 78 Y HA 0.521 5.071 4.550 -0.000 0.000 0.165 78 Y C 0.839 176.351 175.900 -0.648 0.000 0.881 78 Y CA 0.339 58.282 58.100 -0.261 0.000 1.837 78 Y CB 0.533 38.847 38.460 -0.244 0.000 1.398 78 Y HN 0.045 nan 8.280 nan 0.000 0.336 79 G N 0.003 108.225 108.800 -0.963 0.000 2.343 79 G HA2 0.387 4.347 3.960 -0.000 0.000 0.289 79 G HA3 0.387 4.347 3.960 -0.000 0.000 0.289 79 G C -2.214 172.041 174.900 -1.075 0.000 1.295 79 G CA -0.334 44.108 45.100 -1.096 0.000 0.869 79 G HN 0.275 nan 8.290 nan 0.000 0.522 80 I N -0.545 119.638 120.570 -0.645 0.000 2.827 80 I HA 0.600 4.770 4.170 -0.000 0.000 0.298 80 I C -0.808 175.203 176.117 -0.176 0.000 1.235 80 I CA -0.981 60.106 61.300 -0.354 0.000 1.021 80 I CB 2.214 40.010 38.000 -0.341 0.000 1.259 80 I HN 0.742 nan 8.210 nan 0.000 0.427 81 H N 4.290 123.449 119.070 0.149 0.000 2.496 81 H HA 0.375 4.931 4.556 -0.000 0.000 0.342 81 H C -1.202 174.220 175.328 0.156 0.000 1.170 81 H CA -0.075 56.073 56.048 0.166 0.000 1.274 81 H CB 0.966 30.896 29.762 0.280 0.000 1.538 81 H HN 0.349 nan 8.280 nan 0.000 0.542 82 Y N 1.017 121.525 120.300 0.346 0.000 2.712 82 Y HA -0.110 4.440 4.550 0.000 0.000 0.333 82 Y C 1.966 177.925 175.900 0.098 0.000 1.225 82 Y CA 0.264 58.437 58.100 0.122 0.000 1.499 82 Y CB 0.270 38.757 38.460 0.045 0.000 1.288 82 Y HN 0.619 nan 8.280 nan 0.000 0.575 83 R N 2.083 122.689 120.500 0.178 0.000 2.170 83 R HA -0.225 4.115 4.340 -0.000 0.000 0.242 83 R C 1.005 177.379 176.300 0.123 0.000 1.145 83 R CA 1.887 58.047 56.100 0.101 0.000 0.984 83 R CB -0.117 30.192 30.300 0.014 0.000 0.869 83 R HN 0.842 nan 8.270 nan 0.000 0.455 84 N N -1.122 117.646 118.700 0.115 0.000 2.276 84 N HA -0.053 4.687 4.740 -0.000 0.000 0.212 84 N C 0.330 175.897 175.510 0.094 0.000 1.127 84 N CA 0.763 53.862 53.050 0.082 0.000 0.834 84 N CB 0.716 39.217 38.487 0.023 0.000 1.014 84 N HN 0.224 nan 8.380 nan 0.000 0.491 85 T N -5.644 109.004 114.554 0.155 0.000 3.043 85 T HA 0.188 4.538 4.350 -0.000 0.000 0.272 85 T C -0.184 174.584 174.700 0.113 0.000 0.990 85 T CA -0.377 61.788 62.100 0.108 0.000 0.897 85 T CB -0.579 68.373 68.868 0.140 0.000 1.111 85 T HN 0.261 nan 8.240 nan 0.000 0.529 86 Y N 1.552 121.871 120.300 0.033 0.000 2.720 86 Y HA 0.331 4.881 4.550 -0.000 0.000 0.279 86 Y C -3.004 172.916 175.900 0.034 0.000 1.013 86 Y CA -2.274 55.834 58.100 0.014 0.000 1.170 86 Y CB 1.119 39.606 38.460 0.044 0.000 1.150 86 Y HN 0.100 nan 8.280 nan 0.000 0.596 87 P HA -0.158 nan 4.420 nan 0.000 0.267 87 P C -1.002 176.416 177.300 0.196 0.000 1.201 87 P CA 0.532 63.736 63.100 0.173 0.000 0.775 87 P CB 0.408 32.172 31.700 0.106 0.000 0.854 88 Y N 2.266 122.597 120.300 0.052 0.000 2.436 88 Y HA 0.062 4.612 4.550 -0.000 0.000 0.336 88 Y C 1.231 177.173 175.900 0.070 0.000 1.049 88 Y CA 0.311 58.439 58.100 0.047 0.000 1.294 88 Y CB 0.353 38.856 38.460 0.071 0.000 1.179 88 Y HN 0.461 nan 8.280 nan 0.000 0.520 89 E N 3.502 123.391 120.200 -0.518 0.000 2.476 89 E HA 0.173 4.523 4.350 -0.000 0.000 0.199 89 E C 1.273 177.537 176.600 -0.560 0.000 1.021 89 E CA 0.391 56.557 56.400 -0.391 0.000 0.907 89 E CB 0.393 29.982 29.700 -0.184 0.000 0.974 89 E HN 1.058 nan 8.360 nan 0.000 0.489 90 G N 1.886 109.940 108.800 -1.243 0.000 2.225 90 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.267 90 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.267 90 G C -0.074 174.691 174.900 -0.225 0.000 1.024 90 G CA 0.700 45.408 45.100 -0.653 0.000 0.784 90 G HN 0.298 nan 8.290 nan 0.000 0.507 91 V N -1.385 118.404 119.914 -0.209 0.000 3.225 91 V HA 0.644 4.764 4.120 -0.000 0.000 0.293 91 V C -0.883 175.203 176.094 -0.013 0.000 1.405 91 V CA -0.641 61.627 62.300 -0.053 0.000 1.038 91 V CB 2.031 33.828 31.823 -0.044 0.000 1.123 91 V HN 0.445 nan 8.190 nan 0.000 0.447 92 Q N 4.043 123.872 119.800 0.047 0.000 2.241 92 Q HA 0.637 4.977 4.340 -0.000 0.000 0.254 92 Q C -0.763 175.279 176.000 0.070 0.000 0.917 92 Q CA -0.478 55.370 55.803 0.076 0.000 0.919 92 Q CB 1.690 30.499 28.738 0.119 0.000 1.237 92 Q HN 0.809 nan 8.270 nan 0.000 0.434 93 R N 1.571 122.113 120.500 0.070 0.000 3.176 93 R HA 0.345 4.685 4.340 -0.000 0.000 0.247 93 R C -0.832 175.537 176.300 0.117 0.000 1.382 93 R CA -0.850 55.303 56.100 0.088 0.000 1.040 93 R CB 0.475 30.782 30.300 0.011 0.000 1.426 93 R HN 0.601 nan 8.270 nan 0.000 0.485 94 Y N -1.230 119.111 120.300 0.069 0.000 2.304 94 Y HA 0.410 4.960 4.550 -0.000 0.000 0.327 94 Y C 0.301 176.264 175.900 0.105 0.000 1.209 94 Y CA -1.488 56.654 58.100 0.069 0.000 1.299 94 Y CB 0.577 39.062 38.460 0.040 0.000 1.249 94 Y HN 0.407 nan 8.280 nan 0.000 0.519 95 c N 4.756 123.437 118.600 0.135 0.000 2.633 95 c HA 0.178 4.748 4.570 -0.000 0.000 0.415 95 c C 1.097 175.217 174.090 0.050 0.000 1.393 95 c CA -0.248 56.153 56.329 0.121 0.000 1.700 95 c CB -0.971 41.629 42.510 0.151 0.000 2.541 95 c HN 1.047 nan 8.230 nan 0.000 0.603 96 R N 3.484 123.993 120.500 0.015 0.000 2.633 96 R HA 0.109 4.449 4.340 -0.000 0.000 0.348 96 R C 1.730 177.968 176.300 -0.104 0.000 1.100 96 R CA -0.147 55.832 56.100 -0.202 0.000 1.068 96 R CB 0.301 30.242 30.300 -0.597 0.000 1.351 96 R HN 0.728 nan 8.270 nan 0.000 0.575 97 S N 1.123 116.936 115.700 0.188 0.000 2.356 97 S HA -0.129 4.341 4.470 -0.000 0.000 0.223 97 S C 1.651 176.295 174.600 0.074 0.000 1.032 97 S CA 1.167 59.538 58.200 0.284 0.000 1.005 97 S CB -0.023 63.411 63.200 0.389 0.000 0.867 97 S HN 0.366 nan 8.310 nan 0.000 0.449 98 R N 1.009 121.520 120.500 0.018 0.000 2.357 98 R HA 0.002 4.342 4.340 -0.000 0.000 0.202 98 R C 1.005 177.265 176.300 -0.067 0.000 1.047 98 R CA 0.734 56.812 56.100 -0.037 0.000 1.034 98 R CB -0.083 30.205 30.300 -0.020 0.000 0.875 98 R HN 0.535 nan 8.270 nan 0.000 0.473 99 E N -0.289 119.848 120.200 -0.104 0.000 2.501 99 E HA 0.049 4.399 4.350 -0.000 0.000 0.201 99 E C 0.413 176.887 176.600 -0.210 0.000 1.016 99 E CA 0.012 56.333 56.400 -0.132 0.000 0.920 99 E CB 0.663 30.288 29.700 -0.125 0.000 1.023 99 E HN 0.011 nan 8.360 nan 0.000 0.474 100 K N 0.599 120.822 120.400 -0.296 0.000 2.438 100 K HA 0.225 4.545 4.320 -0.000 0.000 0.205 100 K C 0.634 177.027 176.600 -0.346 0.000 1.033 100 K CA 0.353 56.365 56.287 -0.458 0.000 1.089 100 K CB 1.252 33.201 32.500 -0.918 0.000 0.857 100 K HN 0.220 nan 8.250 nan 0.000 0.522 101 G N 3.260 111.967 108.800 -0.155 0.000 2.693 101 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.226 101 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.226 101 G C -2.613 172.329 174.900 0.070 0.000 1.354 101 G CA -0.781 44.297 45.100 -0.037 0.000 0.873 101 G HN 0.080 nan 8.290 nan 0.000 0.562 102 P HA 0.245 nan 4.420 nan 0.000 0.269 102 P C -0.231 177.110 177.300 0.069 0.000 1.215 102 P CA 0.071 63.173 63.100 0.003 0.000 0.780 102 P CB 0.234 31.951 31.700 0.028 0.000 0.898 103 Y N 0.238 120.507 120.300 -0.052 0.000 2.702 103 Y HA 0.047 4.597 4.550 -0.000 0.000 0.336 103 Y C 2.048 177.834 175.900 -0.190 0.000 1.235 103 Y CA -0.344 57.539 58.100 -0.362 0.000 1.492 103 Y CB 0.264 38.546 38.460 -0.297 0.000 1.308 103 Y HN 0.446 nan 8.280 nan 0.000 0.589 104 A N 2.870 125.637 122.820 -0.089 0.000 2.014 104 A HA 0.388 4.708 4.320 -0.000 0.000 0.218 104 A C 0.838 178.308 177.584 -0.189 0.000 1.163 104 A CA 1.277 53.145 52.037 -0.283 0.000 0.652 104 A CB -0.241 18.219 19.000 -0.900 0.000 0.808 104 A HN 0.811 nan 8.150 nan 0.000 0.449 105 A N -1.670 121.051 122.820 -0.164 0.000 2.567 105 A HA 0.628 4.948 4.320 -0.000 0.000 0.291 105 A C -0.823 176.612 177.584 -0.247 0.000 1.048 105 A CA -0.308 51.623 52.037 -0.176 0.000 0.661 105 A CB 0.733 19.589 19.000 -0.240 0.000 1.288 105 A HN 0.263 nan 8.150 nan 0.000 0.424 106 K N 0.042 120.321 120.400 -0.202 0.000 2.532 106 K HA 0.750 5.070 4.320 -0.000 0.000 0.265 106 K C -0.557 175.934 176.600 -0.181 0.000 0.948 106 K CA 0.149 56.306 56.287 -0.217 0.000 0.842 106 K CB 2.157 34.566 32.500 -0.150 0.000 1.392 106 K HN 1.135 nan 8.250 nan 0.000 0.436 107 T N -1.651 112.792 114.554 -0.185 0.000 2.919 107 T HA 0.375 4.725 4.350 -0.000 0.000 0.282 107 T C 0.127 174.756 174.700 -0.119 0.000 1.020 107 T CA -0.644 61.369 62.100 -0.144 0.000 0.994 107 T CB 1.170 69.947 68.868 -0.151 0.000 1.180 107 T HN 0.491 nan 8.240 nan 0.000 0.566 108 D N -0.482 119.862 120.400 -0.094 0.000 2.407 108 D HA 0.361 5.001 4.640 -0.000 0.000 0.208 108 D C 0.927 177.175 176.300 -0.086 0.000 1.083 108 D CA 0.402 54.353 54.000 -0.082 0.000 0.844 108 D CB 0.836 41.602 40.800 -0.057 0.000 0.967 108 D HN 0.907 nan 8.370 nan 0.000 0.506 109 G N 0.066 108.809 108.800 -0.095 0.000 2.321 109 G HA2 0.412 4.372 3.960 -0.000 0.000 0.296 109 G HA3 0.412 4.372 3.960 -0.000 0.000 0.296 109 G C -1.775 173.061 174.900 -0.106 0.000 1.287 109 G CA -0.173 44.870 45.100 -0.096 0.000 0.846 109 G HN 0.210 nan 8.290 nan 0.000 0.508 110 V N -2.929 116.922 119.914 -0.106 0.000 2.969 110 V HA 0.968 5.088 4.120 -0.000 0.000 0.304 110 V C -0.816 175.192 176.094 -0.143 0.000 1.192 110 V CA -1.137 61.093 62.300 -0.117 0.000 0.962 110 V CB 1.833 33.648 31.823 -0.013 0.000 1.045 110 V HN 1.101 nan 8.190 nan 0.000 0.428 111 R N 1.805 122.109 120.500 -0.327 0.000 2.774 111 R HA 0.587 4.927 4.340 -0.000 0.000 0.272 111 R C -1.380 174.685 176.300 -0.391 0.000 1.000 111 R CA -0.732 55.160 56.100 -0.346 0.000 0.906 111 R CB 2.681 32.709 30.300 -0.454 0.000 1.227 111 R HN 0.953 nan 8.270 nan 0.000 0.468 112 Q N 2.334 121.883 119.800 -0.417 0.000 2.325 112 Q HA 0.305 4.645 4.340 -0.000 0.000 0.262 112 Q C -0.528 175.272 176.000 -0.332 0.000 0.968 112 Q CA -0.578 54.727 55.803 -0.830 0.000 0.877 112 Q CB 1.880 29.885 28.738 -1.221 0.000 1.253 112 Q HN 0.518 nan 8.270 nan 0.000 0.448 113 V N 3.702 123.538 119.914 -0.130 0.000 2.872 113 V HA -0.005 4.115 4.120 -0.000 0.000 0.307 113 V C 0.023 176.029 176.094 -0.147 0.000 1.072 113 V CA -0.021 62.270 62.300 -0.016 0.000 1.148 113 V CB 1.256 33.074 31.823 -0.008 0.000 0.954 113 V HN 1.038 nan 8.190 nan 0.000 0.490 114 Q N 7.532 127.267 119.800 -0.107 0.000 2.339 114 Q HA 0.113 4.453 4.340 -0.000 0.000 0.308 114 Q C -2.071 173.828 176.000 -0.168 0.000 1.097 114 Q CA -1.027 54.699 55.803 -0.130 0.000 1.007 114 Q CB 0.562 29.244 28.738 -0.093 0.000 1.051 114 Q HN 0.756 nan 8.270 nan 0.000 0.381 115 P HA -0.140 nan 4.420 nan 0.000 0.270 115 P C -0.955 176.208 177.300 -0.228 0.000 1.223 115 P CA 0.152 63.031 63.100 -0.370 0.000 0.785 115 P CB 0.252 31.606 31.700 -0.577 0.000 0.923 116 Y N -2.029 118.280 120.300 0.014 0.000 3.108 116 Y HA -0.211 4.339 4.550 -0.000 0.000 0.208 116 Y C 0.512 176.387 175.900 -0.041 0.000 1.245 116 Y CA 0.571 58.685 58.100 0.024 0.000 1.171 116 Y CB -2.759 35.653 38.460 -0.081 0.000 1.331 116 Y HN 0.463 nan 8.280 nan 0.000 0.534 117 N N 0.245 118.907 118.700 -0.063 0.000 2.581 117 N HA 0.136 4.876 4.740 -0.000 0.000 0.279 117 N C 0.894 176.133 175.510 -0.452 0.000 1.124 117 N CA 0.104 53.050 53.050 -0.174 0.000 0.833 117 N CB 1.024 39.433 38.487 -0.130 0.000 1.338 117 N HN 0.547 nan 8.380 nan 0.000 0.533 118 E N 2.573 122.449 120.200 -0.540 0.000 2.049 118 E HA -0.156 4.194 4.350 -0.000 0.000 0.198 118 E C 1.558 177.910 176.600 -0.414 0.000 1.007 118 E CA 2.106 58.072 56.400 -0.723 0.000 0.809 118 E CB -0.148 29.401 29.700 -0.252 0.000 0.749 118 E HN 0.732 nan 8.360 nan 0.000 0.450 119 G N 0.369 109.017 108.800 -0.253 0.000 2.418 119 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.217 119 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.217 119 G C 1.656 176.470 174.900 -0.144 0.000 1.158 119 G CA 0.997 45.984 45.100 -0.187 0.000 0.771 119 G HN 0.446 nan 8.290 nan 0.000 0.545 120 A N 0.578 123.304 122.820 -0.157 0.000 1.877 120 A HA 0.023 4.343 4.320 -0.000 0.000 0.216 120 A C 2.367 179.901 177.584 -0.083 0.000 1.186 120 A CA 1.790 53.772 52.037 -0.093 0.000 0.620 120 A CB -0.505 18.426 19.000 -0.116 0.000 0.822 120 A HN 0.528 nan 8.150 nan 0.000 0.443 121 L N -0.201 120.904 121.223 -0.197 0.000 2.017 121 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 121 L C 2.260 179.053 176.870 -0.127 0.000 1.073 121 L CA 1.716 56.453 54.840 -0.171 0.000 0.745 121 L CB -0.536 41.370 42.059 -0.255 0.000 0.894 121 L HN 0.398 nan 8.230 nan 0.000 0.432 122 L N -1.724 119.380 121.223 -0.198 0.000 2.017 122 L HA -0.252 4.088 4.340 -0.000 0.000 0.208 122 L C 2.553 179.374 176.870 -0.081 0.000 1.073 122 L CA 1.671 56.347 54.840 -0.272 0.000 0.745 122 L CB -0.934 40.798 42.059 -0.545 0.000 0.894 122 L HN 0.362 nan 8.230 nan 0.000 0.432 123 Y N 1.083 121.291 120.300 -0.153 0.000 2.040 123 Y HA -0.366 4.184 4.550 -0.000 0.000 0.275 123 Y C 2.846 178.712 175.900 -0.058 0.000 1.171 123 Y CA 1.902 59.952 58.100 -0.083 0.000 1.123 123 Y CB -0.537 37.863 38.460 -0.099 0.000 0.963 123 Y HN 0.100 nan 8.280 nan 0.000 0.493 124 S N 0.618 116.202 115.700 -0.194 0.000 2.359 124 S HA -0.226 4.244 4.470 -0.000 0.000 0.224 124 S C 2.126 176.604 174.600 -0.202 0.000 1.035 124 S CA 1.764 59.743 58.200 -0.368 0.000 1.018 124 S CB -0.702 62.230 63.200 -0.448 0.000 0.876 124 S HN 0.532 nan 8.310 nan 0.000 0.448 125 I N 2.010 122.570 120.570 -0.017 0.000 2.194 125 I HA -0.291 3.879 4.170 -0.000 0.000 0.246 125 I C 2.713 179.043 176.117 0.355 0.000 1.093 125 I CA 1.248 62.664 61.300 0.193 0.000 1.355 125 I CB -0.600 37.599 38.000 0.330 0.000 1.046 125 I HN 0.289 nan 8.210 nan 0.000 0.413 126 A N 0.875 123.843 122.820 0.247 0.000 2.024 126 A HA -0.195 4.125 4.320 -0.000 0.000 0.220 126 A C 2.039 179.759 177.584 0.227 0.000 1.164 126 A CA 1.830 53.974 52.037 0.177 0.000 0.643 126 A CB -0.543 18.506 19.000 0.081 0.000 0.806 126 A HN 0.476 nan 8.150 nan 0.000 0.451 127 N N -0.342 118.406 118.700 0.079 0.000 2.251 127 N HA 0.012 4.752 4.740 -0.000 0.000 0.181 127 N C 0.569 176.173 175.510 0.158 0.000 1.019 127 N CA 1.230 54.324 53.050 0.073 0.000 0.862 127 N CB -0.001 38.364 38.487 -0.203 0.000 0.992 127 N HN 0.893 nan 8.380 nan 0.000 0.429 128 Q N -1.168 118.604 119.800 -0.048 0.000 2.702 128 Q HA 0.461 4.801 4.340 -0.000 0.000 0.289 128 Q C -3.298 172.426 176.000 -0.461 0.000 0.923 128 Q CA -1.688 53.795 55.803 -0.533 0.000 0.787 128 Q CB 1.593 30.122 28.738 -0.349 0.000 1.476 128 Q HN -0.223 nan 8.270 nan 0.000 0.402 129 P HA 0.093 nan 4.420 nan 0.000 0.267 129 P C -0.959 176.278 177.300 -0.104 0.000 1.205 129 P CA 0.063 62.986 63.100 -0.295 0.000 0.765 129 P CB 0.695 32.223 31.700 -0.287 0.000 0.828 130 V N 2.691 122.605 119.914 0.000 0.000 2.769 130 V HA 0.422 4.542 4.120 -0.000 0.000 0.312 130 V C 0.357 176.513 176.094 0.104 0.000 1.058 130 V CA -0.547 61.792 62.300 0.064 0.000 0.952 130 V CB 1.975 33.826 31.823 0.047 0.000 1.019 130 V HN 0.469 nan 8.190 nan 0.000 0.445 131 S N 3.186 118.980 115.700 0.157 0.000 2.452 131 S HA 0.662 5.132 4.470 -0.000 0.000 0.284 131 S C -0.575 174.142 174.600 0.195 0.000 1.171 131 S CA -0.435 57.856 58.200 0.153 0.000 1.064 131 S CB 0.590 63.894 63.200 0.174 0.000 0.967 131 S HN 0.980 nan 8.310 nan 0.000 0.484 132 V N 2.902 122.900 119.914 0.141 0.000 3.126 132 V HA 0.975 5.095 4.120 -0.000 0.000 0.314 132 V C -0.255 175.901 176.094 0.104 0.000 1.138 132 V CA -0.672 61.719 62.300 0.152 0.000 1.034 132 V CB 1.355 33.268 31.823 0.150 0.000 1.075 132 V HN 0.975 nan 8.190 nan 0.000 0.442 133 V N 0.308 120.292 119.914 0.116 0.000 2.962 133 V HA 0.978 5.098 4.120 -0.000 0.000 0.313 133 V C -0.841 175.288 176.094 0.059 0.000 1.099 133 V CA -0.615 61.727 62.300 0.069 0.000 0.971 133 V CB 1.252 33.147 31.823 0.120 0.000 1.028 133 V HN 1.704 nan 8.190 nan 0.000 0.430 134 L N -0.835 120.388 121.223 -0.000 0.000 2.654 134 L HA 0.698 5.038 4.340 -0.000 0.000 0.257 134 L C -0.447 176.363 176.870 -0.100 0.000 1.093 134 L CA -0.921 53.894 54.840 -0.041 0.000 0.903 134 L CB 1.505 43.509 42.059 -0.092 0.000 1.520 134 L HN 0.860 nan 8.230 nan 0.000 0.402 135 E N 0.089 120.209 120.200 -0.134 0.000 2.089 135 E HA 0.580 4.930 4.350 -0.000 0.000 0.284 135 E C -0.167 176.210 176.600 -0.372 0.000 1.023 135 E CA 0.194 56.512 56.400 -0.138 0.000 0.819 135 E CB 1.443 31.115 29.700 -0.046 0.000 1.076 135 E HN 0.834 nan 8.360 nan 0.000 0.396 136 A N 3.986 126.581 122.820 -0.374 0.000 2.390 136 A HA 0.274 4.594 4.320 -0.000 0.000 0.232 136 A C 1.716 179.309 177.584 0.015 0.000 1.233 136 A CA 0.701 52.408 52.037 -0.550 0.000 0.907 136 A CB 0.263 18.924 19.000 -0.565 0.000 0.967 136 A HN 0.664 nan 8.150 nan 0.000 0.512 137 A N 0.704 123.531 122.820 0.012 0.000 1.883 137 A HA 0.240 4.560 4.320 -0.000 0.000 0.217 137 A C 1.764 179.419 177.584 0.117 0.000 1.186 137 A CA 1.230 53.306 52.037 0.066 0.000 0.624 137 A CB -1.475 17.548 19.000 0.040 0.000 0.822 137 A HN 1.008 nan 8.150 nan 0.000 0.444 138 G N -1.143 107.741 108.800 0.141 0.000 2.583 138 G HA2 0.089 4.049 3.960 -0.000 0.000 0.230 138 G HA3 0.089 4.049 3.960 -0.000 0.000 0.230 138 G C 0.714 175.759 174.900 0.241 0.000 1.249 138 G CA 0.433 45.648 45.100 0.193 0.000 0.857 138 G HN 0.569 nan 8.290 nan 0.000 0.569 139 K N -0.086 120.435 120.400 0.201 0.000 2.103 139 K HA -0.073 4.247 4.320 -0.000 0.000 0.204 139 K C 1.703 178.450 176.600 0.244 0.000 1.052 139 K CA 1.323 57.721 56.287 0.185 0.000 0.945 139 K CB -0.058 32.518 32.500 0.127 0.000 0.722 139 K HN 0.621 nan 8.250 nan 0.000 0.443 140 D N 0.308 120.895 120.400 0.311 0.000 2.104 140 D HA -0.200 4.440 4.640 -0.000 0.000 0.194 140 D C 1.768 178.316 176.300 0.414 0.000 0.994 140 D CA 1.155 55.402 54.000 0.412 0.000 0.830 140 D CB -0.224 40.904 40.800 0.547 0.000 0.959 140 D HN 0.184 nan 8.370 nan 0.000 0.452 141 F N 2.022 122.108 119.950 0.227 0.000 2.046 141 F HA -0.207 4.320 4.527 0.000 0.000 0.297 141 F C 2.636 178.645 175.800 0.348 0.000 1.123 141 F CA 1.609 59.579 58.000 -0.050 0.000 1.199 141 F CB -0.305 38.695 39.000 -0.000 0.000 0.972 141 F HN -0.133 nan 8.300 nan 0.000 0.474 142 Q N -0.031 120.086 119.800 0.527 0.000 2.152 142 Q HA -0.215 4.125 4.340 -0.000 0.000 0.206 142 Q C 2.136 178.383 176.000 0.410 0.000 0.985 142 Q CA 1.772 57.864 55.803 0.481 0.000 0.863 142 Q CB -0.362 28.502 28.738 0.208 0.000 0.904 142 Q HN 0.485 nan 8.270 nan 0.000 0.422 143 L N -0.204 121.162 121.223 0.239 0.000 2.591 143 L HA 0.035 4.375 4.340 -0.000 0.000 0.228 143 L C 0.458 177.322 176.870 -0.010 0.000 1.133 143 L CA -0.495 54.414 54.840 0.115 0.000 0.880 143 L CB -0.118 41.996 42.059 0.091 0.000 1.033 143 L HN 0.229 nan 8.230 nan 0.000 0.450 144 Y N 1.335 121.517 120.300 -0.196 0.000 2.865 144 Y HA -0.198 4.352 4.550 0.000 0.000 0.338 144 Y C 1.423 176.952 175.900 -0.619 0.000 1.269 144 Y CA 0.698 58.529 58.100 -0.449 0.000 1.585 144 Y CB 0.228 38.213 38.460 -0.793 0.000 1.224 144 Y HN 0.014 nan 8.280 nan 0.000 0.554 145 R N 3.667 123.595 120.500 -0.952 0.000 2.221 145 R HA 0.338 4.678 4.340 -0.000 0.000 0.195 145 R C 0.417 176.186 176.300 -0.886 0.000 0.956 145 R CA 0.702 56.354 56.100 -0.746 0.000 1.064 145 R CB 0.649 30.707 30.300 -0.404 0.000 1.049 145 R HN 0.945 nan 8.270 nan 0.000 0.534 146 G N -1.651 106.391 108.800 -1.264 0.000 2.315 146 G HA2 0.372 4.332 3.960 -0.000 0.000 0.294 146 G HA3 0.372 4.332 3.960 -0.000 0.000 0.294 146 G C -0.545 174.063 174.900 -0.487 0.000 1.300 146 G CA -0.020 44.611 45.100 -0.783 0.000 0.843 146 G HN 0.381 nan 8.290 nan 0.000 0.527 147 G N -1.350 107.370 108.800 -0.132 0.000 2.632 147 G HA2 0.093 4.053 3.960 -0.000 0.000 0.224 147 G HA3 0.093 4.053 3.960 -0.000 0.000 0.224 147 G C -0.290 174.704 174.900 0.156 0.000 1.341 147 G CA -0.124 44.971 45.100 -0.008 0.000 0.880 147 G HN 1.358 nan 8.290 nan 0.000 0.566 148 I N 0.700 121.355 120.570 0.142 0.000 2.307 148 I HA 0.317 4.487 4.170 -0.000 0.000 0.287 148 I C 0.450 176.732 176.117 0.275 0.000 1.054 148 I CA -0.481 60.933 61.300 0.190 0.000 1.218 148 I CB 0.732 38.798 38.000 0.110 0.000 1.398 148 I HN 0.458 nan 8.210 nan 0.000 0.475 149 F N 7.084 127.181 119.950 0.244 0.000 2.623 149 F HA 0.014 4.541 4.527 -0.000 0.000 0.383 149 F C 0.761 176.655 175.800 0.158 0.000 1.077 149 F CA 0.568 58.702 58.000 0.223 0.000 1.268 149 F CB 0.684 39.774 39.000 0.150 0.000 1.053 149 F HN 0.211 nan 8.300 nan 0.000 0.571 150 V N 4.790 124.368 119.914 -0.560 0.000 3.398 150 V HA 0.446 4.566 4.120 -0.000 0.000 0.298 150 V C 0.790 176.561 176.094 -0.538 0.000 1.496 150 V CA 0.377 62.452 62.300 -0.375 0.000 1.044 150 V CB -0.368 31.354 31.823 -0.167 0.000 0.880 150 V HN 1.316 nan 8.190 nan 0.000 0.443 151 G N 1.740 109.819 108.800 -1.201 0.000 2.384 151 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.204 151 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.204 151 G C -2.854 171.840 174.900 -0.343 0.000 1.237 151 G CA -0.404 44.316 45.100 -0.635 0.000 1.060 151 G HN 0.169 nan 8.290 nan 0.000 0.514 152 P HA 0.492 nan 4.420 nan 0.000 0.269 152 P C -0.321 177.036 177.300 0.096 0.000 1.209 152 P CA 0.113 63.213 63.100 -0.000 0.000 0.776 152 P CB 1.107 32.827 31.700 0.033 0.000 0.876 153 c N 1.457 120.101 118.600 0.073 0.000 3.171 153 c HA 0.836 5.406 4.570 -0.000 0.000 0.308 153 c C 0.608 174.725 174.090 0.045 0.000 1.334 153 c CA -0.099 56.302 56.329 0.120 0.000 1.473 153 c CB 2.117 44.724 42.510 0.162 0.000 1.866 153 c HN 0.794 nan 8.230 nan 0.000 0.465 154 G N 0.731 109.550 108.800 0.030 0.000 2.788 154 G HA2 0.391 4.351 3.960 -0.000 0.000 0.293 154 G HA3 0.391 4.351 3.960 -0.000 0.000 0.293 154 G C -0.194 174.669 174.900 -0.061 0.000 1.305 154 G CA -0.220 44.861 45.100 -0.030 0.000 1.005 154 G HN 0.717 nan 8.290 nan 0.000 0.496 155 N N -0.053 118.564 118.700 -0.137 0.000 2.276 155 N HA 0.054 4.794 4.740 -0.000 0.000 0.212 155 N C 0.040 175.523 175.510 -0.044 0.000 1.127 155 N CA 0.045 53.007 53.050 -0.146 0.000 0.834 155 N CB 0.923 39.143 38.487 -0.445 0.000 1.014 155 N HN 0.331 nan 8.380 nan 0.000 0.491 156 K N 1.980 122.364 120.400 -0.026 0.000 2.278 156 K HA 0.110 4.430 4.320 -0.000 0.000 0.237 156 K C 0.147 176.761 176.600 0.024 0.000 1.229 156 K CA -0.171 56.120 56.287 0.007 0.000 1.155 156 K CB 0.196 32.698 32.500 0.004 0.000 1.590 156 K HN -0.012 nan 8.250 nan 0.000 0.290 157 V N -0.009 119.936 119.914 0.052 0.000 2.617 157 V HA -0.005 4.115 4.120 -0.000 0.000 0.304 157 V C 0.340 176.474 176.094 0.066 0.000 1.040 157 V CA 0.197 62.534 62.300 0.063 0.000 1.149 157 V CB 0.572 32.462 31.823 0.112 0.000 0.914 157 V HN 0.708 nan 8.190 nan 0.000 0.487 158 D N -0.020 120.416 120.400 0.059 0.000 2.489 158 D HA 0.143 4.783 4.640 -0.000 0.000 0.343 158 D C -0.090 176.291 176.300 0.134 0.000 1.295 158 D CA -0.050 53.997 54.000 0.077 0.000 0.908 158 D CB -0.465 40.369 40.800 0.057 0.000 1.382 158 D HN 0.736 nan 8.370 nan 0.000 0.468 159 H N 0.846 119.888 119.070 -0.047 0.000 2.600 159 H HA 0.808 5.364 4.556 -0.000 0.000 0.357 159 H C -1.370 173.920 175.328 -0.064 0.000 1.106 159 H CA -0.765 55.233 56.048 -0.083 0.000 1.193 159 H CB 1.875 31.499 29.762 -0.231 0.000 1.594 159 H HN 0.152 nan 8.280 nan 0.000 0.526 160 A N 5.083 127.631 122.820 -0.453 0.000 2.267 160 A HA 0.623 4.943 4.320 -0.000 0.000 0.315 160 A C -0.517 176.783 177.584 -0.473 0.000 1.297 160 A CA -0.137 51.723 52.037 -0.296 0.000 0.865 160 A CB -0.194 18.766 19.000 -0.067 0.000 1.165 160 A HN 0.590 nan 8.150 nan 0.000 0.513 161 V N -0.818 118.907 119.914 -0.315 0.000 3.240 161 V HA 1.007 5.127 4.120 -0.000 0.000 0.306 161 V C 0.185 176.235 176.094 -0.073 0.000 1.227 161 V CA -0.646 61.507 62.300 -0.246 0.000 1.047 161 V CB 1.343 33.041 31.823 -0.209 0.000 1.203 161 V HN 1.544 nan 8.190 nan 0.000 0.471 162 A N 0.124 122.927 122.820 -0.028 0.000 2.335 162 A HA 0.899 5.219 4.320 -0.000 0.000 0.304 162 A C -0.064 177.582 177.584 0.102 0.000 1.118 162 A CA -0.211 51.849 52.037 0.038 0.000 0.757 162 A CB 0.989 20.004 19.000 0.025 0.000 1.188 162 A HN 2.084 nan 8.150 nan 0.000 0.460 163 A N 2.204 125.101 122.820 0.128 0.000 2.376 163 A HA 0.488 4.808 4.320 -0.000 0.000 0.298 163 A C 0.735 178.440 177.584 0.202 0.000 1.271 163 A CA 0.189 52.336 52.037 0.183 0.000 0.926 163 A CB -0.427 18.681 19.000 0.180 0.000 1.141 163 A HN 1.885 nan 8.150 nan 0.000 0.539 164 V N 0.792 120.863 119.914 0.262 0.000 3.376 164 V HA 0.661 4.781 4.120 -0.000 0.000 0.313 164 V C 0.627 176.960 176.094 0.398 0.000 1.393 164 V CA 0.373 62.868 62.300 0.325 0.000 1.125 164 V CB -1.010 31.009 31.823 0.325 0.000 1.037 164 V HN 1.514 nan 8.190 nan 0.000 0.440 165 G N -0.073 108.914 108.800 0.311 0.000 2.327 165 G HA2 0.523 4.483 3.960 -0.000 0.000 0.291 165 G HA3 0.523 4.483 3.960 -0.000 0.000 0.291 165 G C -1.469 173.535 174.900 0.173 0.000 1.290 165 G CA 0.038 45.227 45.100 0.150 0.000 0.857 165 G HN 1.278 nan 8.290 nan 0.000 0.520 166 Y N -2.759 117.529 120.300 -0.020 0.000 2.774 166 Y HA 0.787 5.337 4.550 -0.000 0.000 0.346 166 Y C -0.016 175.495 175.900 -0.647 0.000 1.222 166 Y CA -0.700 57.225 58.100 -0.291 0.000 1.088 166 Y CB 0.619 38.954 38.460 -0.207 0.000 1.354 166 Y HN 1.694 nan 8.280 nan 0.000 0.455 167 G N -0.461 107.688 108.800 -1.084 0.000 2.949 167 G HA2 0.609 4.569 3.960 -0.000 0.000 0.285 167 G HA3 0.609 4.569 3.960 -0.000 0.000 0.285 167 G C -2.696 171.816 174.900 -0.646 0.000 1.395 167 G CA -1.730 42.674 45.100 -1.159 0.000 0.901 167 G HN 0.478 nan 8.290 nan 0.000 0.519 168 P HA -0.036 nan 4.420 nan 0.000 0.223 168 P C 0.414 177.650 177.300 -0.106 0.000 1.151 168 P CA 0.907 63.851 63.100 -0.261 0.000 0.787 168 P CB 0.256 31.831 31.700 -0.209 0.000 0.788 169 N N -1.338 117.357 118.700 -0.008 0.000 2.282 169 N HA 0.066 4.806 4.740 -0.000 0.000 0.240 169 N C 0.048 175.749 175.510 0.318 0.000 1.182 169 N CA -0.619 52.526 53.050 0.157 0.000 0.874 169 N CB -0.090 38.519 38.487 0.203 0.000 1.126 169 N HN 0.276 nan 8.380 nan 0.000 0.516 170 Y N -2.125 118.227 120.300 0.085 0.000 2.952 170 Y HA 0.599 5.149 4.550 -0.000 0.000 0.346 170 Y C -2.044 173.964 175.900 0.180 0.000 1.388 170 Y CA -1.523 56.655 58.100 0.130 0.000 1.097 170 Y CB 0.751 39.294 38.460 0.138 0.000 1.732 170 Y HN -0.190 nan 8.280 nan 0.000 0.431 171 I N 2.400 123.197 120.570 0.378 0.000 2.529 171 I HA 0.270 4.440 4.170 -0.000 0.000 0.284 171 I C -1.408 174.975 176.117 0.445 0.000 1.088 171 I CA -0.797 60.694 61.300 0.319 0.000 1.062 171 I CB 1.852 40.016 38.000 0.274 0.000 1.218 171 I HN 0.621 nan 8.210 nan 0.000 0.442 172 L N 8.220 129.721 121.223 0.462 0.000 2.455 172 L HA 0.396 4.736 4.340 -0.000 0.000 0.272 172 L C -0.693 176.378 176.870 0.336 0.000 1.174 172 L CA 0.934 56.020 54.840 0.411 0.000 0.869 172 L CB 0.149 42.422 42.059 0.356 0.000 1.130 172 L HN 0.368 nan 8.230 nan 0.000 0.474 173 I N 4.982 125.751 120.570 0.332 0.000 2.619 173 I HA 0.337 4.507 4.170 -0.000 0.000 0.292 173 I C -0.515 175.783 176.117 0.301 0.000 1.100 173 I CA -0.875 60.592 61.300 0.277 0.000 1.043 173 I CB 1.924 40.047 38.000 0.206 0.000 1.239 173 I HN 0.533 nan 8.210 nan 0.000 0.420 174 K N 5.020 125.531 120.400 0.185 0.000 2.264 174 K HA 0.284 4.604 4.320 -0.000 0.000 0.277 174 K C -0.606 175.896 176.600 -0.163 0.000 1.067 174 K CA -0.450 55.789 56.287 -0.079 0.000 0.900 174 K CB 0.730 33.211 32.500 -0.032 0.000 1.124 174 K HN 0.496 nan 8.250 nan 0.000 0.469 175 N N 0.955 119.518 118.700 -0.229 0.000 2.463 175 N HA 0.100 4.840 4.740 -0.000 0.000 0.270 175 N C -0.324 174.985 175.510 -0.335 0.000 1.205 175 N CA -0.216 52.629 53.050 -0.340 0.000 0.974 175 N CB 1.384 39.539 38.487 -0.553 0.000 1.197 175 N HN 0.549 nan 8.380 nan 0.000 0.504 176 S N 0.380 115.835 115.700 -0.409 0.000 2.484 176 S HA 0.245 4.715 4.470 -0.000 0.000 0.242 176 S C -0.330 174.134 174.600 -0.227 0.000 1.158 176 S CA -0.701 57.287 58.200 -0.355 0.000 1.162 176 S CB -0.514 62.389 63.200 -0.496 0.000 0.850 176 S HN 0.520 nan 8.310 nan 0.000 0.477 177 W N 2.290 123.391 121.300 -0.332 0.000 2.937 177 W HA 0.600 5.260 4.660 -0.000 0.000 0.435 177 W C 1.066 177.493 176.519 -0.153 0.000 0.912 177 W CA -0.504 56.642 57.345 -0.332 0.000 2.209 177 W CB -0.442 28.648 29.460 -0.617 0.000 1.144 177 W HN 0.752 nan 8.180 nan 0.000 0.762 178 G N 0.130 108.976 108.800 0.077 0.000 2.730 178 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.686 178 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.686 178 G C 0.520 175.504 174.900 0.139 0.000 1.343 178 G CA -0.114 45.040 45.100 0.089 0.000 0.826 178 G HN 0.010 nan 8.290 nan 0.000 0.582 179 T N -0.277 114.346 114.554 0.116 0.000 3.113 179 T HA 0.240 4.590 4.350 -0.000 0.000 0.256 179 T C 2.186 176.978 174.700 0.153 0.000 1.131 179 T CA 2.044 64.222 62.100 0.131 0.000 1.074 179 T CB -0.525 68.406 68.868 0.105 0.000 0.944 179 T HN 1.592 nan 8.240 nan 0.000 0.516 180 G N -0.667 108.230 108.800 0.162 0.000 3.042 180 G HA2 0.148 4.108 3.960 -0.000 0.000 0.212 180 G HA3 0.148 4.108 3.960 -0.000 0.000 0.212 180 G C 0.049 175.072 174.900 0.204 0.000 1.166 180 G CA -0.587 44.599 45.100 0.144 0.000 0.767 180 G HN 0.551 nan 8.290 nan 0.000 0.546 181 W N 1.126 122.474 121.300 0.079 0.000 2.449 181 W HA 0.500 5.160 4.660 0.000 0.000 0.331 181 W C 1.111 177.712 176.519 0.137 0.000 1.119 181 W CA 0.553 57.966 57.345 0.113 0.000 1.240 181 W CB 1.102 30.681 29.460 0.200 0.000 1.251 181 W HN 0.457 nan 8.180 nan 0.000 0.576 182 G N 3.287 111.620 108.800 -0.778 0.000 2.627 182 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.312 182 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.312 182 G C -0.230 174.576 174.900 -0.157 0.000 1.299 182 G CA 0.526 45.250 45.100 -0.626 0.000 0.989 182 G HN 0.708 nan 8.290 nan 0.000 0.547 183 E N 1.902 122.147 120.200 0.076 0.000 1.856 183 E HA 0.342 4.692 4.350 -0.000 0.000 0.263 183 E C 0.367 177.102 176.600 0.226 0.000 1.137 183 E CA 0.226 56.693 56.400 0.113 0.000 1.007 183 E CB -0.348 29.442 29.700 0.150 0.000 1.117 183 E HN 0.490 nan 8.360 nan 0.000 0.438 184 N N 1.930 120.733 118.700 0.171 0.000 2.721 184 N HA -0.254 4.486 4.740 -0.000 0.000 0.249 184 N C 0.692 176.372 175.510 0.283 0.000 1.072 184 N CA 1.179 54.360 53.050 0.218 0.000 0.710 184 N CB -0.912 37.706 38.487 0.217 0.000 0.993 184 N HN 0.835 nan 8.380 nan 0.000 0.547 185 G N -3.584 105.390 108.800 0.290 0.000 2.194 185 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.236 185 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.236 185 G C -0.107 174.858 174.900 0.108 0.000 0.987 185 G CA 0.263 45.492 45.100 0.216 0.000 0.635 185 G HN 0.444 nan 8.290 nan 0.000 0.520 186 Y N -0.507 119.958 120.300 0.275 0.000 2.602 186 Y HA 0.826 5.376 4.550 -0.000 0.000 0.330 186 Y C 0.450 176.461 175.900 0.185 0.000 1.114 186 Y CA -0.893 57.342 58.100 0.224 0.000 1.182 186 Y CB 1.830 40.382 38.460 0.153 0.000 1.305 186 Y HN 0.249 nan 8.280 nan 0.000 0.502 187 I N 0.950 121.685 120.570 0.275 0.000 2.692 187 I HA 0.460 4.630 4.170 -0.000 0.000 0.293 187 I C -1.478 174.682 176.117 0.072 0.000 1.200 187 I CA -0.864 60.387 61.300 -0.082 0.000 1.036 187 I CB 1.621 39.378 38.000 -0.406 0.000 1.258 187 I HN 0.630 nan 8.210 nan 0.000 0.421 188 R N 7.774 128.315 120.500 0.068 0.000 2.239 188 R HA 0.572 4.912 4.340 -0.000 0.000 0.332 188 R C -1.011 175.427 176.300 0.229 0.000 0.988 188 R CA -0.541 55.660 56.100 0.167 0.000 0.859 188 R CB 1.167 31.406 30.300 -0.103 0.000 1.148 188 R HN 0.510 nan 8.270 nan 0.000 0.482 189 I N 2.865 123.614 120.570 0.300 0.000 2.396 189 I HA 0.157 4.326 4.170 -0.000 0.000 0.292 189 I C 0.532 176.829 176.117 0.300 0.000 0.999 189 I CA -0.922 60.566 61.300 0.314 0.000 1.310 189 I CB 1.211 39.395 38.000 0.307 0.000 1.404 189 I HN 0.293 nan 8.210 nan 0.000 0.496 190 K N 6.916 127.459 120.400 0.237 0.000 2.559 190 K HA 0.045 4.365 4.320 -0.000 0.000 0.279 190 K C -0.183 176.513 176.600 0.159 0.000 0.967 190 K CA 0.565 56.962 56.287 0.183 0.000 1.000 190 K CB 0.540 33.100 32.500 0.100 0.000 0.890 190 K HN 0.761 nan 8.250 nan 0.000 0.501 191 R N 1.322 121.909 120.500 0.146 0.000 2.831 191 R HA 0.609 4.949 4.340 -0.000 0.000 0.266 191 R C -0.185 176.177 176.300 0.102 0.000 1.051 191 R CA -0.652 55.533 56.100 0.141 0.000 0.943 191 R CB 0.569 30.954 30.300 0.142 0.000 1.228 191 R HN 0.718 nan 8.270 nan 0.000 0.467 192 G N 0.135 109.002 108.800 0.113 0.000 2.295 192 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.287 192 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.287 192 G C 0.456 175.396 174.900 0.067 0.000 1.055 192 G CA 0.831 45.974 45.100 0.071 0.000 0.922 192 G HN 0.792 nan 8.290 nan 0.000 0.503 193 T N -1.607 112.996 114.554 0.082 0.000 3.054 193 T HA 0.400 4.750 4.350 -0.000 0.000 0.259 193 T C 2.326 177.059 174.700 0.055 0.000 1.092 193 T CA 2.365 64.500 62.100 0.058 0.000 1.121 193 T CB -0.356 68.538 68.868 0.045 0.000 0.912 193 T HN 2.210 nan 8.240 nan 0.000 0.489 194 G N 1.280 110.123 108.800 0.071 0.000 2.234 194 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.235 194 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.235 194 G C 0.072 175.011 174.900 0.065 0.000 0.997 194 G CA 0.183 45.317 45.100 0.057 0.000 0.623 194 G HN 0.773 nan 8.290 nan 0.000 0.514 195 N N 0.887 119.635 118.700 0.079 0.000 2.422 195 N HA 0.572 5.312 4.740 -0.000 0.000 0.264 195 N C 1.468 177.050 175.510 0.121 0.000 1.063 195 N CA 0.693 53.796 53.050 0.090 0.000 0.959 195 N CB 1.164 39.709 38.487 0.096 0.000 1.087 195 N HN 0.040 nan 8.380 nan 0.000 0.483 196 S N 2.741 118.474 115.700 0.055 0.000 2.365 196 S HA -0.174 4.296 4.470 -0.000 0.000 0.225 196 S C 1.103 175.811 174.600 0.180 0.000 1.039 196 S CA 1.274 59.507 58.200 0.054 0.000 1.033 196 S CB -0.559 62.526 63.200 -0.191 0.000 0.887 196 S HN 0.697 nan 8.310 nan 0.000 0.447 197 Y N 1.611 121.974 120.300 0.104 0.000 2.315 197 Y HA 0.090 4.640 4.550 -0.000 0.000 0.288 197 Y C 1.755 177.620 175.900 -0.059 0.000 1.154 197 Y CA 0.602 58.782 58.100 0.134 0.000 1.229 197 Y CB -0.893 37.580 38.460 0.022 0.000 0.980 197 Y HN 0.419 nan 8.280 nan 0.000 0.540 198 G N -0.462 108.273 108.800 -0.108 0.000 2.755 198 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.686 198 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.686 198 G C -0.715 174.025 174.900 -0.267 0.000 1.427 198 G CA -0.714 43.970 45.100 -0.693 0.000 0.873 198 G HN 0.100 nan 8.290 nan 0.000 0.580 199 V N 1.676 121.469 119.914 -0.202 0.000 2.509 199 V HA 0.229 4.349 4.120 -0.000 0.000 0.297 199 V C 1.874 177.982 176.094 0.023 0.000 1.014 199 V CA 1.050 63.330 62.300 -0.034 0.000 1.127 199 V CB -0.109 31.729 31.823 0.024 0.000 0.925 199 V HN 2.145 nan 8.190 nan 0.000 0.480 200 c N 2.860 121.494 118.600 0.056 0.000 4.465 200 c HA -0.151 4.419 4.570 -0.000 0.000 0.274 200 c C 1.547 175.658 174.090 0.035 0.000 1.337 200 c CA 0.222 56.592 56.329 0.069 0.000 1.822 200 c CB -2.441 40.149 42.510 0.134 0.000 1.357 200 c HN 2.151 nan 8.230 nan 0.000 0.753 201 G N -0.374 108.452 108.800 0.043 0.000 2.246 201 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.273 201 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.273 201 G C 0.346 175.315 174.900 0.116 0.000 1.055 201 G CA 0.449 45.633 45.100 0.140 0.000 0.851 201 G HN 1.290 nan 8.290 nan 0.000 0.500 202 L N -0.860 120.355 121.223 -0.013 0.000 2.450 202 L HA 0.166 4.506 4.340 -0.000 0.000 0.224 202 L C 1.993 179.045 176.870 0.303 0.000 1.149 202 L CA 1.615 56.494 54.840 0.065 0.000 0.816 202 L CB -0.368 41.687 42.059 -0.006 0.000 0.932 202 L HN 0.600 nan 8.230 nan 0.000 0.449 203 Y N -2.618 117.771 120.300 0.147 0.000 2.458 203 Y HA 0.080 4.630 4.550 -0.000 0.000 0.256 203 Y C 1.960 177.836 175.900 -0.041 0.000 1.159 203 Y CA -0.069 58.079 58.100 0.079 0.000 1.261 203 Y CB -0.109 38.429 38.460 0.130 0.000 1.119 203 Y HN 0.047 nan 8.280 nan 0.000 0.524 204 T N -0.436 114.240 114.554 0.203 0.000 2.867 204 T HA -0.131 4.219 4.350 -0.000 0.000 0.268 204 T C 0.711 175.351 174.700 -0.101 0.000 1.057 204 T CA 1.272 63.398 62.100 0.044 0.000 1.136 204 T CB -0.064 68.986 68.868 0.304 0.000 0.874 204 T HN 0.116 nan 8.240 nan 0.000 0.466 205 S N 0.718 116.444 115.700 0.044 0.000 2.481 205 S HA 0.445 4.915 4.470 -0.000 0.000 0.262 205 S C -1.478 173.244 174.600 0.204 0.000 1.061 205 S CA -0.781 57.484 58.200 0.109 0.000 1.039 205 S CB 0.644 64.013 63.200 0.281 0.000 1.170 205 S HN 0.182 nan 8.310 nan 0.000 0.437 206 S N 4.044 119.761 115.700 0.028 0.000 2.526 206 S HA 0.897 5.367 4.470 -0.000 0.000 0.293 206 S C -1.248 173.328 174.600 -0.039 0.000 1.092 206 S CA -0.595 57.682 58.200 0.129 0.000 0.980 206 S CB 1.038 64.286 63.200 0.079 0.000 1.048 206 S HN 0.544 nan 8.310 nan 0.000 0.483 207 F N 0.772 120.831 119.950 0.182 0.000 2.664 207 F HA 0.780 5.307 4.527 -0.000 0.000 0.329 207 F C -0.867 175.099 175.800 0.277 0.000 1.090 207 F CA -0.963 57.145 58.000 0.181 0.000 0.978 207 F CB 1.473 40.545 39.000 0.119 0.000 1.378 207 F HN 0.719 nan 8.300 nan 0.000 0.495 208 Y N -1.808 118.616 120.300 0.206 0.000 2.558 208 Y HA 0.712 5.262 4.550 0.000 0.000 0.333 208 Y C -3.504 172.424 175.900 0.047 0.000 1.125 208 Y CA -3.491 54.656 58.100 0.079 0.000 1.039 208 Y CB 0.471 38.939 38.460 0.012 0.000 1.331 208 Y HN 0.185 nan 8.280 nan 0.000 0.456 209 P HA 0.285 nan 4.420 nan 0.000 0.272 209 P C -0.989 176.309 177.300 -0.004 0.000 1.223 209 P CA -0.312 62.775 63.100 -0.022 0.000 0.784 209 P CB 1.102 32.775 31.700 -0.046 0.000 0.923 210 V N 2.784 122.663 119.914 -0.058 0.000 2.376 210 V HA 0.426 4.546 4.120 -0.000 0.000 0.287 210 V C -0.115 175.954 176.094 -0.042 0.000 1.015 210 V CA -0.406 61.875 62.300 -0.033 0.000 0.834 210 V CB 1.089 32.870 31.823 -0.070 0.000 1.001 210 V HN 0.421 nan 8.190 nan 0.000 0.428 211 K N 4.838 125.223 120.400 -0.025 0.000 2.463 211 K HA 0.527 4.847 4.320 -0.000 0.000 0.255 211 K C -0.149 176.442 176.600 -0.016 0.000 0.942 211 K CA -0.373 55.893 56.287 -0.035 0.000 0.814 211 K CB 1.143 33.614 32.500 -0.048 0.000 1.122 211 K HN 0.558 nan 8.250 nan 0.000 0.425 212 N N 0.000 118.691 118.700 -0.016 0.000 1.763 212 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 212 N CA 0.000 53.047 53.050 -0.004 0.000 0.885 212 N CB 0.000 38.483 38.487 -0.006 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667