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 3nkc_1_A DATA FIRST_RESID -1 DATA SEQUENCE SHMFRKLAAE CFGTFWLVFG GCGSAVLAAG FPELGIGFAG VALAWGLTVL DATA SEQUENCE TMAFAVGHIS GGHFNPAVTI GLWAGGRFPA KEVVGYVIAQ VVGGIVAAAL DATA SEQUENCE LYLIASGKTG FDAAASGFAS NGYGEHSPGG YSMLSALVVE LVLSAGFLLV DATA SEQUENCE IHGATDKFAP AGFAPIAIGL ALTLIGLISI PVTNFSVNPA RSTAVAIFQG DATA SEQUENCE GWALEQLWFF WVVPIVGGII GGLIYRTLLE K 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.501 174.600 -0.166 0.000 1.055 -1 S CA 0.000 58.152 58.200 -0.080 0.000 1.107 -1 S CB 0.000 63.168 63.200 -0.053 0.000 0.593 0 H N 2.749 121.629 119.070 -0.317 0.000 2.948 0 H HA 0.121 4.675 4.556 -0.004 0.000 0.351 0 H C 1.344 176.350 175.328 -0.537 0.000 1.079 0 H CA 0.874 56.654 56.048 -0.446 0.000 1.407 0 H CB 1.081 30.499 29.762 -0.574 0.000 1.373 0 H HN 0.793 nan 8.280 nan 0.000 0.605 1 M N 5.218 124.677 119.600 -0.234 0.000 2.358 1 M HA -0.163 4.314 4.480 -0.004 0.000 0.264 1 M C 1.524 177.840 176.300 0.027 0.000 1.064 1 M CA 1.413 56.674 55.300 -0.065 0.000 1.093 1 M CB -0.739 31.859 32.600 -0.004 0.000 1.401 1 M HN 0.569 nan 8.290 nan 0.000 0.440 2 F N -0.897 119.181 119.950 0.214 0.000 2.202 2 F HA -0.051 4.473 4.527 -0.004 0.000 0.301 2 F C 1.878 177.717 175.800 0.066 0.000 1.082 2 F CA 1.250 59.313 58.000 0.105 0.000 1.313 2 F CB -1.262 37.772 39.000 0.058 0.000 1.024 2 F HN 0.087 nan 8.300 nan 0.000 0.495 3 R N 0.912 121.387 120.500 -0.041 0.000 2.075 3 R HA -0.008 4.330 4.340 -0.004 0.000 0.226 3 R C 2.231 178.538 176.300 0.012 0.000 1.114 3 R CA 1.190 57.321 56.100 0.052 0.000 0.972 3 R CB -0.335 29.916 30.300 -0.083 0.000 0.869 3 R HN 0.276 nan 8.270 nan 0.000 0.437 4 K N 0.760 121.129 120.400 -0.051 0.000 2.034 4 K HA -0.190 4.128 4.320 -0.004 0.000 0.214 4 K C 2.101 178.592 176.600 -0.181 0.000 1.051 4 K CA 1.523 57.758 56.287 -0.087 0.000 0.931 4 K CB -0.338 32.150 32.500 -0.020 0.000 0.715 4 K HN 0.149 nan 8.250 nan 0.000 0.446 5 L N 0.477 121.625 121.223 -0.124 0.000 1.989 5 L HA -0.250 4.088 4.340 -0.004 0.000 0.211 5 L C 2.708 179.539 176.870 -0.065 0.000 1.071 5 L CA 1.460 56.222 54.840 -0.129 0.000 0.749 5 L CB -0.907 41.147 42.059 -0.008 0.000 0.890 5 L HN 0.282 nan 8.230 nan 0.000 0.431 6 A N 0.149 122.987 122.820 0.030 0.000 1.903 6 A HA -0.283 4.034 4.320 -0.004 0.000 0.219 6 A C 2.524 180.211 177.584 0.171 0.000 1.191 6 A CA 2.337 54.422 52.037 0.080 0.000 0.638 6 A CB -0.807 18.329 19.000 0.228 0.000 0.823 6 A HN 0.475 nan 8.150 nan 0.000 0.451 7 A N -0.883 122.025 122.820 0.146 0.000 1.877 7 A HA -0.147 4.171 4.320 -0.004 0.000 0.216 7 A C 1.973 179.692 177.584 0.224 0.000 1.186 7 A CA 1.672 53.819 52.037 0.183 0.000 0.620 7 A CB -0.489 18.560 19.000 0.082 0.000 0.822 7 A HN 0.480 nan 8.150 nan 0.000 0.443 8 E N -0.559 119.670 120.200 0.049 0.000 2.118 8 E HA -0.193 4.155 4.350 -0.004 0.000 0.195 8 E C 2.163 178.863 176.600 0.167 0.000 0.992 8 E CA 1.162 57.609 56.400 0.078 0.000 0.804 8 E CB -0.805 28.693 29.700 -0.337 0.000 0.741 8 E HN 0.641 nan 8.360 nan 0.000 0.458 9 C N -0.091 119.233 119.300 0.039 0.000 2.442 9 C HA -0.138 4.319 4.460 -0.004 0.000 0.279 9 C C 2.615 177.614 174.990 0.014 0.000 1.237 9 C CA 0.544 59.547 59.018 -0.025 0.000 1.722 9 C CB -1.403 26.209 27.740 -0.213 0.000 2.056 9 C HN 0.361 nan 8.230 nan 0.000 0.469 10 F N 1.282 121.291 119.950 0.097 0.000 2.095 10 F HA 0.002 4.526 4.527 -0.005 0.000 0.298 10 F C 2.583 178.485 175.800 0.171 0.000 1.104 10 F CA 1.663 59.724 58.000 0.101 0.000 1.232 10 F CB -0.968 38.033 39.000 0.001 0.000 0.987 10 F HN 0.401 nan 8.300 nan 0.000 0.475 11 G N -0.472 108.479 108.800 0.251 0.000 2.514 11 G HA2 -0.277 3.681 3.960 -0.004 0.000 0.217 11 G HA3 -0.277 3.681 3.960 -0.004 0.000 0.217 11 G C 1.648 176.514 174.900 -0.057 0.000 1.198 11 G CA 1.674 46.660 45.100 -0.188 0.000 0.780 11 G HN 0.300 nan 8.290 nan 0.000 0.565 12 T N 0.818 115.513 114.554 0.236 0.000 2.788 12 T HA -0.113 4.234 4.350 -0.004 0.000 0.268 12 T C 1.922 176.786 174.700 0.274 0.000 1.044 12 T CA 1.164 63.432 62.100 0.280 0.000 1.139 12 T CB -0.299 68.751 68.868 0.303 0.000 0.867 12 T HN 0.306 nan 8.240 nan 0.000 0.454 13 F N 0.990 121.045 119.950 0.176 0.000 2.069 13 F HA -0.152 4.374 4.527 -0.001 0.000 0.298 13 F C 2.291 178.242 175.800 0.253 0.000 1.113 13 F CA 1.355 59.473 58.000 0.197 0.000 1.214 13 F CB -0.447 38.653 39.000 0.167 0.000 0.978 13 F HN 0.261 nan 8.300 nan 0.000 0.474 14 W N 1.332 122.676 121.300 0.073 0.000 2.350 14 W HA -0.256 4.404 4.660 -0.000 0.000 0.289 14 W C 2.151 178.600 176.519 -0.116 0.000 1.215 14 W CA 1.621 58.928 57.345 -0.062 0.000 1.236 14 W CB -0.448 29.020 29.460 0.013 0.000 1.130 14 W HN 0.305 nan 8.180 nan 0.000 0.541 15 L N 0.454 121.690 121.223 0.022 0.000 2.005 15 L HA -0.222 4.116 4.340 -0.004 0.000 0.207 15 L C 2.268 179.073 176.870 -0.108 0.000 1.072 15 L CA 1.685 56.521 54.840 -0.006 0.000 0.744 15 L CB -0.926 41.255 42.059 0.205 0.000 0.895 15 L HN -0.233 nan 8.230 nan 0.000 0.433 16 V N -0.591 119.306 119.914 -0.029 0.000 2.548 16 V HA -0.265 3.853 4.120 -0.004 0.000 0.249 16 V C 2.141 178.069 176.094 -0.277 0.000 1.055 16 V CA 1.821 64.085 62.300 -0.059 0.000 1.065 16 V CB -0.670 31.195 31.823 0.071 0.000 0.681 16 V HN 0.464 nan 8.190 nan 0.000 0.462 17 F N 1.540 121.135 119.950 -0.591 0.000 2.084 17 F HA -0.003 4.523 4.527 -0.002 0.000 0.296 17 F C 2.243 177.649 175.800 -0.658 0.000 1.111 17 F CA 1.804 59.402 58.000 -0.670 0.000 1.224 17 F CB -0.499 37.954 39.000 -0.912 0.000 0.991 17 F HN 0.168 nan 8.300 nan 0.000 0.471 18 G N -0.784 107.613 108.800 -0.671 0.000 2.404 18 G HA2 -0.134 3.824 3.960 -0.004 0.000 0.214 18 G HA3 -0.134 3.824 3.960 -0.004 0.000 0.214 18 G C 1.843 176.212 174.900 -0.884 0.000 1.189 18 G CA 0.593 45.220 45.100 -0.788 0.000 0.789 18 G HN 0.542 nan 8.290 nan 0.000 0.533 19 G N -0.283 107.811 108.800 -1.177 0.000 2.421 19 G HA2 -0.152 3.806 3.960 -0.004 0.000 0.217 19 G HA3 -0.152 3.806 3.960 -0.004 0.000 0.217 19 G C 1.731 175.600 174.900 -1.718 0.000 1.143 19 G CA 1.321 45.086 45.100 -2.226 0.000 0.784 19 G HN 0.466 nan 8.290 nan 0.000 0.541 20 C N 0.522 119.232 119.300 -0.983 0.000 2.485 20 C HA 0.250 4.707 4.460 -0.004 0.000 0.278 20 C C 3.155 177.810 174.990 -0.558 0.000 1.356 20 C CA 0.193 58.900 59.018 -0.518 0.000 1.747 20 C CB -0.678 26.863 27.740 -0.332 0.000 2.001 20 C HN 0.474 nan 8.230 nan 0.000 0.501 21 G N 1.882 110.281 108.800 -0.667 0.000 2.459 21 G HA2 -0.250 3.707 3.960 -0.004 0.000 0.217 21 G HA3 -0.250 3.707 3.960 -0.004 0.000 0.217 21 G C 1.778 176.391 174.900 -0.478 0.000 1.183 21 G CA 1.633 46.346 45.100 -0.646 0.000 0.776 21 G HN 0.618 nan 8.290 nan 0.000 0.552 22 S N 1.827 117.232 115.700 -0.492 0.000 2.368 22 S HA -0.144 4.324 4.470 -0.004 0.000 0.226 22 S C 2.640 177.085 174.600 -0.259 0.000 1.044 22 S CA 2.130 60.107 58.200 -0.371 0.000 1.062 22 S CB -0.961 61.976 63.200 -0.438 0.000 0.931 22 S HN 0.771 nan 8.310 nan 0.000 0.440 23 A N 1.677 124.337 122.820 -0.267 0.000 1.849 23 A HA -0.047 4.271 4.320 -0.004 0.000 0.217 23 A C 2.533 180.060 177.584 -0.094 0.000 1.202 23 A CA 2.076 54.047 52.037 -0.111 0.000 0.629 23 A CB -1.393 17.568 19.000 -0.064 0.000 0.834 23 A HN 0.475 nan 8.150 nan 0.000 0.447 24 V N -0.462 119.345 119.914 -0.177 0.000 2.407 24 V HA -0.207 3.910 4.120 -0.004 0.000 0.248 24 V C 2.437 178.483 176.094 -0.080 0.000 1.055 24 V CA 2.129 64.355 62.300 -0.124 0.000 1.049 24 V CB -0.485 31.195 31.823 -0.238 0.000 0.662 24 V HN 0.536 nan 8.190 nan 0.000 0.455 25 L N -1.290 119.849 121.223 -0.141 0.000 2.286 25 L HA 0.261 4.598 4.340 -0.004 0.000 0.203 25 L C 2.285 179.141 176.870 -0.024 0.000 1.068 25 L CA 1.115 55.895 54.840 -0.100 0.000 0.811 25 L CB -0.423 41.527 42.059 -0.181 0.000 0.989 25 L HN 0.242 nan 8.230 nan 0.000 0.467 26 A N -0.450 122.328 122.820 -0.070 0.000 2.013 26 A HA 0.346 4.664 4.320 -0.004 0.000 0.204 26 A C 2.359 179.942 177.584 -0.001 0.000 1.262 26 A CA 0.745 52.752 52.037 -0.050 0.000 0.800 26 A CB -0.374 18.542 19.000 -0.139 0.000 0.909 26 A HN 0.189 nan 8.150 nan 0.000 0.472 27 A N 0.030 122.839 122.820 -0.017 0.000 1.903 27 A HA -0.003 4.315 4.320 -0.004 0.000 0.219 27 A C 2.135 179.723 177.584 0.007 0.000 1.191 27 A CA 2.153 54.193 52.037 0.005 0.000 0.638 27 A CB -1.172 17.867 19.000 0.064 0.000 0.823 27 A HN 0.915 nan 8.150 nan 0.000 0.451 28 G N -2.535 106.285 108.800 0.035 0.000 3.088 28 G HA2 0.309 4.267 3.960 -0.004 0.000 0.217 28 G HA3 0.309 4.267 3.960 -0.004 0.000 0.217 28 G C 0.260 175.195 174.900 0.060 0.000 1.159 28 G CA -0.234 44.879 45.100 0.021 0.000 0.760 28 G HN 0.346 nan 8.290 nan 0.000 0.550 29 F N 3.085 123.004 119.950 -0.052 0.000 2.612 29 F HA 0.217 4.740 4.527 -0.006 0.000 0.389 29 F C -1.570 174.204 175.800 -0.044 0.000 1.055 29 F CA -2.581 55.391 58.000 -0.046 0.000 1.232 29 F CB 0.421 39.388 39.000 -0.054 0.000 1.044 29 F HN -0.070 nan 8.300 nan 0.000 0.560 30 P HA -0.118 nan 4.420 nan 0.000 0.255 30 P C 0.220 177.534 177.300 0.024 0.000 1.161 30 P CA 0.905 63.883 63.100 -0.203 0.000 0.768 30 P CB 0.449 31.918 31.700 -0.385 0.000 0.746 31 E N 1.260 121.486 120.200 0.042 0.000 5.086 31 E HA -0.229 4.119 4.350 -0.004 0.000 0.187 31 E C 0.755 177.415 176.600 0.101 0.000 1.056 31 E CA 1.746 58.183 56.400 0.062 0.000 2.105 31 E CB -1.317 28.410 29.700 0.046 0.000 1.787 31 E HN 0.479 nan 8.360 nan 0.000 0.445 32 L N 0.368 121.710 121.223 0.199 0.000 2.906 32 L HA 0.338 4.676 4.340 -0.004 0.000 0.255 32 L C 1.309 178.210 176.870 0.051 0.000 1.166 32 L CA 0.200 55.097 54.840 0.096 0.000 0.977 32 L CB 0.703 42.785 42.059 0.038 0.000 1.313 32 L HN 0.038 nan 8.230 nan 0.000 0.549 33 G N 1.139 110.026 108.800 0.146 0.000 2.690 33 G HA2 0.163 4.121 3.960 -0.004 0.000 0.239 33 G HA3 0.163 4.121 3.960 -0.004 0.000 0.239 33 G C 0.871 175.768 174.900 -0.005 0.000 1.233 33 G CA -0.231 44.920 45.100 0.084 0.000 0.847 33 G HN 0.385 nan 8.290 nan 0.000 0.588 34 I N -1.150 119.401 120.570 -0.031 0.000 3.883 34 I HA 0.411 4.578 4.170 -0.004 0.000 0.326 34 I C 1.275 177.371 176.117 -0.035 0.000 1.283 34 I CA 0.321 61.592 61.300 -0.047 0.000 1.161 34 I CB -0.555 37.401 38.000 -0.074 0.000 1.012 34 I HN 0.879 nan 8.210 nan 0.000 0.421 35 G N 1.625 110.395 108.800 -0.050 0.000 2.625 35 G HA2 -0.337 3.620 3.960 -0.004 0.000 0.311 35 G HA3 -0.337 3.620 3.960 -0.004 0.000 0.311 35 G C 0.320 175.250 174.900 0.049 0.000 1.324 35 G CA 0.606 45.647 45.100 -0.098 0.000 0.918 35 G HN 0.434 nan 8.290 nan 0.000 0.556 36 F N 0.797 120.742 119.950 -0.009 0.000 2.134 36 F HA -0.049 4.473 4.527 -0.009 0.000 0.299 36 F C 3.221 179.006 175.800 -0.025 0.000 1.097 36 F CA 1.274 59.269 58.000 -0.010 0.000 1.264 36 F CB -0.520 38.486 39.000 0.009 0.000 1.001 36 F HN 0.615 nan 8.300 nan 0.000 0.479 37 A N 1.046 123.966 122.820 0.167 0.000 1.870 37 A HA -0.257 4.060 4.320 -0.004 0.000 0.219 37 A C 2.459 180.064 177.584 0.034 0.000 1.224 37 A CA 2.312 54.395 52.037 0.077 0.000 0.650 37 A CB -1.715 17.312 19.000 0.045 0.000 0.836 37 A HN 0.420 nan 8.150 nan 0.000 0.454 38 G N -1.077 107.730 108.800 0.011 0.000 2.442 38 G HA2 -0.118 3.840 3.960 -0.004 0.000 0.219 38 G HA3 -0.118 3.840 3.960 -0.004 0.000 0.219 38 G C 1.499 176.357 174.900 -0.070 0.000 1.141 38 G CA 1.388 46.468 45.100 -0.034 0.000 0.763 38 G HN 0.402 nan 8.290 nan 0.000 0.554 39 V N 1.527 121.417 119.914 -0.039 0.000 2.295 39 V HA -0.136 3.981 4.120 -0.004 0.000 0.246 39 V C 3.323 179.377 176.094 -0.066 0.000 1.049 39 V CA 2.002 64.236 62.300 -0.110 0.000 1.024 39 V CB -0.973 30.851 31.823 0.002 0.000 0.648 39 V HN 0.482 nan 8.190 nan 0.000 0.447 40 A N -0.067 122.748 122.820 -0.008 0.000 1.883 40 A HA -0.211 4.107 4.320 -0.004 0.000 0.217 40 A C 2.179 179.754 177.584 -0.014 0.000 1.186 40 A CA 2.178 54.184 52.037 -0.051 0.000 0.624 40 A CB -0.627 18.344 19.000 -0.049 0.000 0.822 40 A HN 0.431 nan 8.150 nan 0.000 0.444 41 L N -0.090 121.121 121.223 -0.020 0.000 1.970 41 L HA -0.111 4.226 4.340 -0.004 0.000 0.212 41 L C 2.759 179.604 176.870 -0.041 0.000 1.071 41 L CA 2.411 57.243 54.840 -0.014 0.000 0.751 41 L CB -1.187 40.861 42.059 -0.018 0.000 0.889 41 L HN 0.385 nan 8.230 nan 0.000 0.432 42 A N -1.097 121.643 122.820 -0.133 0.000 1.915 42 A HA -0.323 3.994 4.320 -0.004 0.000 0.220 42 A C 2.144 179.583 177.584 -0.243 0.000 1.198 42 A CA 2.396 54.285 52.037 -0.247 0.000 0.647 42 A CB -1.585 17.171 19.000 -0.408 0.000 0.825 42 A HN 0.699 nan 8.150 nan 0.000 0.456 43 W N -0.677 120.490 121.300 -0.221 0.000 2.315 43 W HA -0.093 4.560 4.660 -0.012 0.000 0.323 43 W C 2.669 179.143 176.519 -0.075 0.000 1.233 43 W CA 1.292 58.513 57.345 -0.207 0.000 1.267 43 W CB -0.785 28.413 29.460 -0.435 0.000 1.160 43 W HN 0.412 nan 8.180 nan 0.000 0.474 44 G N 0.312 109.237 108.800 0.208 0.000 2.476 44 G HA2 -0.288 3.670 3.960 -0.004 0.000 0.218 44 G HA3 -0.288 3.670 3.960 -0.004 0.000 0.218 44 G C 1.424 176.422 174.900 0.164 0.000 1.164 44 G CA 1.323 46.529 45.100 0.177 0.000 0.768 44 G HN 0.198 nan 8.290 nan 0.000 0.560 45 L N 1.168 122.455 121.223 0.106 0.000 2.046 45 L HA -0.117 4.221 4.340 -0.004 0.000 0.208 45 L C 3.422 180.391 176.870 0.165 0.000 1.077 45 L CA 1.833 56.744 54.840 0.118 0.000 0.747 45 L CB -1.246 40.851 42.059 0.064 0.000 0.896 45 L HN 0.478 nan 8.230 nan 0.000 0.432 46 T N -2.420 112.180 114.554 0.077 0.000 2.653 46 T HA -0.206 4.141 4.350 -0.004 0.000 0.268 46 T C 1.756 176.622 174.700 0.276 0.000 1.035 46 T CA 1.752 63.920 62.100 0.114 0.000 1.154 46 T CB -0.933 67.875 68.868 -0.100 0.000 0.862 46 T HN 0.128 nan 8.240 nan 0.000 0.441 47 V N 1.542 121.610 119.914 0.256 0.000 2.488 47 V HA 0.073 4.190 4.120 -0.004 0.000 0.246 47 V C 2.560 178.820 176.094 0.278 0.000 1.046 47 V CA 1.259 63.749 62.300 0.317 0.000 1.053 47 V CB -0.782 31.279 31.823 0.396 0.000 0.679 47 V HN 0.461 nan 8.190 nan 0.000 0.458 48 L N 0.672 122.032 121.223 0.227 0.000 1.955 48 L HA -0.247 4.091 4.340 -0.004 0.000 0.213 48 L C 2.884 179.897 176.870 0.238 0.000 1.072 48 L CA 2.829 57.776 54.840 0.178 0.000 0.755 48 L CB -0.763 41.417 42.059 0.202 0.000 0.888 48 L HN 0.607 nan 8.230 nan 0.000 0.432 49 T N -2.236 112.498 114.554 0.301 0.000 2.635 49 T HA -0.300 4.048 4.350 -0.004 0.000 0.267 49 T C 1.853 176.691 174.700 0.231 0.000 1.040 49 T CA 1.880 64.166 62.100 0.309 0.000 1.156 49 T CB -0.489 68.578 68.868 0.330 0.000 0.863 49 T HN 0.261 nan 8.240 nan 0.000 0.430 50 M N 1.200 120.905 119.600 0.176 0.000 2.419 50 M HA 0.320 4.797 4.480 -0.004 0.000 0.264 50 M C 2.832 179.314 176.300 0.303 0.000 1.082 50 M CA 1.018 56.349 55.300 0.052 0.000 1.119 50 M CB -1.405 31.027 32.600 -0.281 0.000 1.398 50 M HN 0.551 nan 8.290 nan 0.000 0.453 51 A N 0.024 123.077 122.820 0.388 0.000 1.883 51 A HA -0.181 4.137 4.320 -0.004 0.000 0.217 51 A C 1.892 179.573 177.584 0.163 0.000 1.186 51 A CA 1.469 53.688 52.037 0.303 0.000 0.624 51 A CB -0.907 18.165 19.000 0.121 0.000 0.822 51 A HN 0.338 nan 8.150 nan 0.000 0.444 52 F N 0.120 120.175 119.950 0.176 0.000 2.134 52 F HA -0.095 4.428 4.527 -0.007 0.000 0.299 52 F C 2.803 178.698 175.800 0.158 0.000 1.097 52 F CA 0.830 58.912 58.000 0.136 0.000 1.264 52 F CB -0.751 38.300 39.000 0.086 0.000 1.001 52 F HN 0.263 nan 8.300 nan 0.000 0.479 53 A N -0.593 122.407 122.820 0.300 0.000 1.929 53 A HA -0.006 4.312 4.320 -0.004 0.000 0.216 53 A C 1.798 179.444 177.584 0.103 0.000 1.176 53 A CA 2.188 54.324 52.037 0.165 0.000 0.628 53 A CB -0.723 18.281 19.000 0.007 0.000 0.816 53 A HN 0.363 nan 8.150 nan 0.000 0.444 54 V N -4.736 115.211 119.914 0.056 0.000 3.440 54 V HA 0.429 4.547 4.120 -0.004 0.000 0.301 54 V C 1.514 177.551 176.094 -0.094 0.000 1.555 54 V CA 0.731 62.938 62.300 -0.154 0.000 1.095 54 V CB -0.431 31.393 31.823 0.002 0.000 0.936 54 V HN 0.331 nan 8.190 nan 0.000 0.452 55 G N 2.091 110.930 108.800 0.065 0.000 2.442 55 G HA2 -0.306 3.652 3.960 -0.004 0.000 0.219 55 G HA3 -0.306 3.652 3.960 -0.004 0.000 0.219 55 G C 1.168 176.090 174.900 0.037 0.000 1.141 55 G CA 1.711 46.841 45.100 0.051 0.000 0.763 55 G HN 1.048 nan 8.290 nan 0.000 0.554 56 H N -0.571 118.552 119.070 0.090 0.000 2.568 56 H HA 0.288 4.842 4.556 -0.004 0.000 0.281 56 H C 1.773 177.139 175.328 0.063 0.000 1.028 56 H CA 0.800 56.891 56.048 0.071 0.000 1.199 56 H CB -0.217 29.587 29.762 0.069 0.000 1.352 56 H HN 0.456 nan 8.280 nan 0.000 0.605 57 I N -0.556 119.914 120.570 -0.166 0.000 3.393 57 I HA -0.016 4.151 4.170 -0.004 0.000 0.250 57 I C 2.015 178.131 176.117 -0.001 0.000 1.122 57 I CA 0.706 61.953 61.300 -0.089 0.000 1.484 57 I CB -0.034 37.866 38.000 -0.167 0.000 1.468 57 I HN 0.384 nan 8.210 nan 0.000 0.461 58 S N -0.023 115.673 115.700 -0.007 0.000 2.517 58 S HA 0.313 4.780 4.470 -0.004 0.000 0.214 58 S C 1.554 176.237 174.600 0.138 0.000 0.991 58 S CA 0.597 58.830 58.200 0.054 0.000 0.906 58 S CB 0.882 64.010 63.200 -0.120 0.000 0.789 58 S HN 0.669 nan 8.310 nan 0.000 0.513 59 G N 1.003 109.856 108.800 0.089 0.000 2.308 59 G HA2 0.078 4.036 3.960 -0.004 0.000 0.221 59 G HA3 0.078 4.036 3.960 -0.004 0.000 0.221 59 G C 1.042 175.984 174.900 0.069 0.000 1.032 59 G CA 0.100 45.285 45.100 0.143 0.000 0.623 59 G HN 1.903 nan 8.290 nan 0.000 0.506 60 G N -0.360 108.382 108.800 -0.097 0.000 2.452 60 G HA2 -0.149 3.808 3.960 -0.004 0.000 0.275 60 G HA3 -0.149 3.808 3.960 -0.004 0.000 0.275 60 G C 0.412 174.749 174.900 -0.939 0.000 1.131 60 G CA 1.220 45.967 45.100 -0.588 0.000 1.031 60 G HN 1.067 nan 8.290 nan 0.000 0.511 61 H N -0.449 118.051 119.070 -0.950 0.000 2.320 61 H HA 0.171 4.725 4.556 -0.004 0.000 0.309 61 H C 1.850 176.907 175.328 -0.453 0.000 1.057 61 H CA 0.490 56.203 56.048 -0.558 0.000 1.374 61 H CB 0.146 29.752 29.762 -0.259 0.000 1.421 61 H HN 0.738 nan 8.280 nan 0.000 0.532 62 F N 0.048 120.133 119.950 0.224 0.000 3.006 62 F HA -0.248 4.276 4.527 -0.004 0.000 0.289 62 F C 0.080 175.980 175.800 0.167 0.000 0.772 62 F CA 0.282 58.393 58.000 0.184 0.000 1.162 62 F CB -1.570 37.556 39.000 0.210 0.000 1.382 62 F HN 0.270 nan 8.300 nan 0.000 0.406 63 N N -0.706 118.134 118.700 0.234 0.000 2.600 63 N HA 0.277 5.015 4.740 -0.004 0.000 0.272 63 N C -2.227 173.335 175.510 0.087 0.000 1.095 63 N CA -1.883 51.253 53.050 0.143 0.000 0.993 63 N CB 1.975 40.555 38.487 0.155 0.000 1.603 63 N HN -0.391 nan 8.380 nan 0.000 0.526 64 P HA -0.060 nan 4.420 nan 0.000 0.216 64 P C 0.907 178.226 177.300 0.031 0.000 1.150 64 P CA 1.636 64.763 63.100 0.045 0.000 0.837 64 P CB 0.296 31.953 31.700 -0.072 0.000 0.786 65 A N -0.902 121.905 122.820 -0.021 0.000 1.969 65 A HA -0.114 4.204 4.320 -0.004 0.000 0.218 65 A C 2.302 179.881 177.584 -0.008 0.000 1.169 65 A CA 1.462 53.501 52.037 0.002 0.000 0.635 65 A CB -1.578 17.415 19.000 -0.012 0.000 0.810 65 A HN 0.024 nan 8.150 nan 0.000 0.445 66 V N -0.511 119.374 119.914 -0.048 0.000 2.270 66 V HA -0.210 3.908 4.120 -0.004 0.000 0.245 66 V C 2.754 178.694 176.094 -0.256 0.000 1.043 66 V CA 2.482 64.663 62.300 -0.199 0.000 1.014 66 V CB -1.245 30.414 31.823 -0.273 0.000 0.645 66 V HN 0.578 nan 8.190 nan 0.000 0.447 67 T N 0.482 114.962 114.554 -0.124 0.000 2.607 67 T HA -0.225 4.123 4.350 -0.004 0.000 0.267 67 T C 1.803 176.490 174.700 -0.021 0.000 1.049 67 T CA 2.258 64.291 62.100 -0.112 0.000 1.162 67 T CB -0.371 68.522 68.868 0.043 0.000 0.863 67 T HN 0.297 nan 8.240 nan 0.000 0.424 68 I N 1.090 121.712 120.570 0.087 0.000 2.099 68 I HA -0.157 4.010 4.170 -0.004 0.000 0.239 68 I C 2.928 179.221 176.117 0.295 0.000 1.066 68 I CA 1.617 63.043 61.300 0.210 0.000 1.324 68 I CB -0.812 37.289 38.000 0.168 0.000 1.037 68 I HN 0.349 nan 8.210 nan 0.000 0.401 69 G N 0.463 109.355 108.800 0.153 0.000 2.475 69 G HA2 -0.222 3.735 3.960 -0.004 0.000 0.220 69 G HA3 -0.222 3.735 3.960 -0.004 0.000 0.220 69 G C 1.713 176.716 174.900 0.170 0.000 1.125 69 G CA 0.691 45.872 45.100 0.135 0.000 0.755 69 G HN 0.292 nan 8.290 nan 0.000 0.565 70 L N -1.300 119.955 121.223 0.052 0.000 2.109 70 L HA 0.047 4.385 4.340 -0.004 0.000 0.207 70 L C 2.542 179.535 176.870 0.206 0.000 1.086 70 L CA 1.017 55.851 54.840 -0.011 0.000 0.760 70 L CB -0.296 41.550 42.059 -0.357 0.000 0.910 70 L HN 0.528 nan 8.230 nan 0.000 0.437 71 W N 0.915 122.285 121.300 0.117 0.000 2.355 71 W HA -0.247 4.410 4.660 -0.005 0.000 0.309 71 W C 2.430 179.018 176.519 0.115 0.000 1.206 71 W CA 1.636 59.077 57.345 0.159 0.000 1.284 71 W CB -0.283 29.267 29.460 0.150 0.000 1.145 71 W HN 0.085 nan 8.180 nan 0.000 0.502 72 A N 0.884 123.620 122.820 -0.140 0.000 1.940 72 A HA -0.068 4.249 4.320 -0.004 0.000 0.219 72 A C 2.163 179.561 177.584 -0.309 0.000 1.176 72 A CA 1.843 53.600 52.037 -0.468 0.000 0.631 72 A CB -1.674 17.249 19.000 -0.128 0.000 0.814 72 A HN 0.508 nan 8.150 nan 0.000 0.446 73 G N -1.988 106.776 108.800 -0.059 0.000 2.920 73 G HA2 0.355 4.312 3.960 -0.004 0.000 0.208 73 G HA3 0.355 4.312 3.960 -0.004 0.000 0.208 73 G C 1.155 176.078 174.900 0.039 0.000 1.159 73 G CA 0.510 45.606 45.100 -0.007 0.000 0.784 73 G HN 1.642 nan 8.290 nan 0.000 0.535 74 G N 0.032 108.793 108.800 -0.065 0.000 2.153 74 G HA2 -0.279 3.679 3.960 -0.004 0.000 0.252 74 G HA3 -0.279 3.679 3.960 -0.004 0.000 0.252 74 G C 1.342 176.268 174.900 0.043 0.000 0.994 74 G CA 0.530 45.599 45.100 -0.052 0.000 0.698 74 G HN 0.434 nan 8.290 nan 0.000 0.521 75 R N -1.261 119.300 120.500 0.102 0.000 2.156 75 R HA 0.339 4.676 4.340 -0.004 0.000 0.207 75 R C 0.819 177.232 176.300 0.188 0.000 1.040 75 R CA 0.229 56.391 56.100 0.103 0.000 1.013 75 R CB 0.037 30.341 30.300 0.006 0.000 0.931 75 R HN 0.474 nan 8.270 nan 0.000 0.465 76 F N 2.851 122.817 119.950 0.026 0.000 2.492 76 F HA 0.433 4.959 4.527 -0.002 0.000 0.327 76 F C -1.991 173.878 175.800 0.114 0.000 1.079 76 F CA -2.663 55.366 58.000 0.049 0.000 0.967 76 F CB 2.031 41.071 39.000 0.066 0.000 1.169 76 F HN -0.154 nan 8.300 nan 0.000 0.472 77 P HA 0.153 nan 4.420 nan 0.000 0.276 77 P C -0.216 177.068 177.300 -0.026 0.000 1.230 77 P CA -0.002 63.002 63.100 -0.161 0.000 0.776 77 P CB 1.427 32.943 31.700 -0.307 0.000 0.888 78 A N 5.731 128.646 122.820 0.159 0.000 1.870 78 A HA -0.319 3.998 4.320 -0.004 0.000 0.219 78 A C 2.050 179.591 177.584 -0.071 0.000 1.224 78 A CA 3.107 55.170 52.037 0.044 0.000 0.650 78 A CB -1.509 17.546 19.000 0.091 0.000 0.836 78 A HN 0.706 nan 8.150 nan 0.000 0.454 79 K N -0.277 120.084 120.400 -0.066 0.000 2.059 79 K HA -0.223 4.095 4.320 -0.004 0.000 0.212 79 K C 1.509 178.071 176.600 -0.064 0.000 1.050 79 K CA 1.912 58.160 56.287 -0.065 0.000 0.927 79 K CB -0.532 31.934 32.500 -0.056 0.000 0.714 79 K HN 0.630 nan 8.250 nan 0.000 0.447 80 E N 1.000 121.119 120.200 -0.135 0.000 2.516 80 E HA -0.053 4.294 4.350 -0.004 0.000 0.199 80 E C 1.800 178.448 176.600 0.079 0.000 1.069 80 E CA 0.460 56.805 56.400 -0.092 0.000 0.876 80 E CB 0.056 29.554 29.700 -0.335 0.000 0.843 80 E HN 0.181 nan 8.360 nan 0.000 0.530 81 V N 0.666 120.635 119.914 0.092 0.000 2.358 81 V HA -0.225 3.893 4.120 -0.004 0.000 0.246 81 V C 2.270 178.471 176.094 0.179 0.000 1.047 81 V CA 1.273 63.688 62.300 0.192 0.000 1.035 81 V CB -0.325 31.549 31.823 0.085 0.000 0.658 81 V HN 0.168 nan 8.190 nan 0.000 0.452 82 V N 1.155 121.138 119.914 0.115 0.000 2.358 82 V HA -0.124 3.993 4.120 -0.004 0.000 0.246 82 V C 2.674 178.868 176.094 0.166 0.000 1.047 82 V CA 1.993 64.362 62.300 0.116 0.000 1.035 82 V CB -1.630 30.229 31.823 0.060 0.000 0.658 82 V HN 0.565 nan 8.190 nan 0.000 0.452 83 G N -1.149 107.766 108.800 0.192 0.000 2.459 83 G HA2 -0.297 3.661 3.960 -0.004 0.000 0.217 83 G HA3 -0.297 3.661 3.960 -0.004 0.000 0.217 83 G C 1.510 176.571 174.900 0.269 0.000 1.183 83 G CA 1.185 46.413 45.100 0.214 0.000 0.776 83 G HN 0.515 nan 8.290 nan 0.000 0.552 84 Y N 0.293 120.660 120.300 0.113 0.000 2.081 84 Y HA -0.197 4.350 4.550 -0.004 0.000 0.280 84 Y C 3.169 179.133 175.900 0.106 0.000 1.163 84 Y CA 0.985 59.136 58.100 0.086 0.000 1.135 84 Y CB -0.283 38.206 38.460 0.048 0.000 0.970 84 Y HN 0.058 nan 8.280 nan 0.000 0.498 85 V N -0.073 120.023 119.914 0.303 0.000 2.407 85 V HA -0.317 3.801 4.120 -0.004 0.000 0.248 85 V C 2.028 178.269 176.094 0.245 0.000 1.055 85 V CA 1.825 64.285 62.300 0.267 0.000 1.049 85 V CB -0.612 31.382 31.823 0.286 0.000 0.662 85 V HN 0.369 nan 8.190 nan 0.000 0.455 86 I N 0.204 120.892 120.570 0.197 0.000 2.133 86 I HA -0.210 3.957 4.170 -0.004 0.000 0.238 86 I C 2.697 178.891 176.117 0.128 0.000 1.074 86 I CA 1.502 62.895 61.300 0.154 0.000 1.342 86 I CB -0.668 37.399 38.000 0.113 0.000 1.053 86 I HN 0.247 nan 8.210 nan 0.000 0.404 87 A N 0.181 123.058 122.820 0.096 0.000 1.881 87 A HA -0.391 3.926 4.320 -0.004 0.000 0.219 87 A C 2.209 179.846 177.584 0.088 0.000 1.215 87 A CA 2.486 54.553 52.037 0.049 0.000 0.648 87 A CB -1.084 17.903 19.000 -0.021 0.000 0.832 87 A HN 0.532 nan 8.150 nan 0.000 0.455 88 Q N -1.002 118.875 119.800 0.127 0.000 2.062 88 Q HA -0.178 4.160 4.340 -0.004 0.000 0.209 88 Q C 2.186 178.300 176.000 0.190 0.000 0.996 88 Q CA 2.116 58.025 55.803 0.177 0.000 0.859 88 Q CB -0.468 28.386 28.738 0.193 0.000 0.920 88 Q HN 0.516 nan 8.270 nan 0.000 0.415 89 V N -0.196 119.841 119.914 0.205 0.000 2.307 89 V HA -0.211 3.907 4.120 -0.004 0.000 0.245 89 V C 2.185 178.396 176.094 0.194 0.000 1.045 89 V CA 1.403 63.842 62.300 0.232 0.000 1.024 89 V CB -0.375 31.624 31.823 0.294 0.000 0.651 89 V HN 0.207 nan 8.190 nan 0.000 0.449 90 V N 0.973 120.977 119.914 0.150 0.000 2.295 90 V HA -0.202 3.916 4.120 -0.004 0.000 0.246 90 V C 2.661 178.832 176.094 0.127 0.000 1.049 90 V CA 2.190 64.559 62.300 0.115 0.000 1.024 90 V CB -1.604 30.257 31.823 0.064 0.000 0.648 90 V HN 0.603 nan 8.190 nan 0.000 0.447 91 G N 0.367 109.240 108.800 0.123 0.000 2.514 91 G HA2 -0.239 3.719 3.960 -0.004 0.000 0.217 91 G HA3 -0.239 3.719 3.960 -0.004 0.000 0.217 91 G C 1.659 176.742 174.900 0.306 0.000 1.198 91 G CA 1.160 46.365 45.100 0.176 0.000 0.780 91 G HN 0.598 nan 8.290 nan 0.000 0.565 92 G N 0.862 109.821 108.800 0.266 0.000 2.440 92 G HA2 -0.195 3.763 3.960 -0.004 0.000 0.218 92 G HA3 -0.195 3.763 3.960 -0.004 0.000 0.218 92 G C 1.799 176.878 174.900 0.299 0.000 1.154 92 G CA 0.905 46.164 45.100 0.266 0.000 0.767 92 G HN 0.462 nan 8.290 nan 0.000 0.552 93 I N 0.460 121.201 120.570 0.286 0.000 2.127 93 I HA -0.194 3.974 4.170 -0.004 0.000 0.241 93 I C 2.812 179.160 176.117 0.385 0.000 1.075 93 I CA 0.801 62.298 61.300 0.328 0.000 1.334 93 I CB -0.465 37.669 38.000 0.222 0.000 1.040 93 I HN 0.034 nan 8.210 nan 0.000 0.405 94 V N 1.251 121.362 119.914 0.329 0.000 2.380 94 V HA -0.338 3.780 4.120 -0.004 0.000 0.251 94 V C 2.688 179.075 176.094 0.488 0.000 1.063 94 V CA 2.024 64.527 62.300 0.338 0.000 1.055 94 V CB -1.251 30.694 31.823 0.204 0.000 0.657 94 V HN 0.519 nan 8.190 nan 0.000 0.455 95 A N 0.163 123.331 122.820 0.580 0.000 1.855 95 A HA -0.066 4.252 4.320 -0.004 0.000 0.215 95 A C 2.491 180.254 177.584 0.299 0.000 1.191 95 A CA 2.014 54.291 52.037 0.400 0.000 0.613 95 A CB -0.972 17.999 19.000 -0.048 0.000 0.829 95 A HN 0.581 nan 8.150 nan 0.000 0.442 96 A N -0.104 122.881 122.820 0.275 0.000 1.917 96 A HA 0.051 4.369 4.320 -0.004 0.000 0.219 96 A C 2.482 179.958 177.584 -0.180 0.000 1.182 96 A CA 2.529 54.699 52.037 0.220 0.000 0.633 96 A CB -1.084 18.238 19.000 0.536 0.000 0.819 96 A HN 1.060 nan 8.150 nan 0.000 0.448 97 A N -0.234 122.544 122.820 -0.070 0.000 1.825 97 A HA -0.023 4.295 4.320 -0.004 0.000 0.214 97 A C 2.141 179.774 177.584 0.081 0.000 1.206 97 A CA 1.439 53.392 52.037 -0.139 0.000 0.609 97 A CB -0.907 18.276 19.000 0.305 0.000 0.851 97 A HN 0.464 nan 8.150 nan 0.000 0.445 98 L N -0.686 120.674 121.223 0.228 0.000 2.034 98 L HA -0.280 4.058 4.340 -0.004 0.000 0.217 98 L C 2.699 179.730 176.870 0.269 0.000 1.077 98 L CA 1.845 56.855 54.840 0.283 0.000 0.769 98 L CB -0.635 41.668 42.059 0.407 0.000 0.890 98 L HN 0.547 nan 8.230 nan 0.000 0.435 99 L N -1.303 120.073 121.223 0.254 0.000 1.970 99 L HA -0.317 4.021 4.340 -0.004 0.000 0.212 99 L C 2.679 179.575 176.870 0.044 0.000 1.071 99 L CA 1.645 56.492 54.840 0.011 0.000 0.751 99 L CB -0.469 41.502 42.059 -0.148 0.000 0.889 99 L HN 0.186 nan 8.230 nan 0.000 0.432 100 Y N 0.287 120.584 120.300 -0.004 0.000 2.102 100 Y HA -0.378 4.169 4.550 -0.004 0.000 0.280 100 Y C 2.361 178.174 175.900 -0.144 0.000 1.178 100 Y CA 2.311 60.341 58.100 -0.115 0.000 1.146 100 Y CB -0.369 37.675 38.460 -0.694 0.000 0.968 100 Y HN 0.309 nan 8.280 nan 0.000 0.504 101 L N 0.100 121.362 121.223 0.065 0.000 2.012 101 L HA -0.217 4.120 4.340 -0.004 0.000 0.210 101 L C 2.251 179.053 176.870 -0.113 0.000 1.073 101 L CA 2.012 56.858 54.840 0.010 0.000 0.748 101 L CB -0.621 41.500 42.059 0.103 0.000 0.891 101 L HN 0.366 nan 8.230 nan 0.000 0.431 102 I N 0.039 120.556 120.570 -0.088 0.000 2.208 102 I HA -0.303 3.865 4.170 -0.004 0.000 0.245 102 I C 2.652 178.598 176.117 -0.285 0.000 1.097 102 I CA 1.247 62.472 61.300 -0.125 0.000 1.363 102 I CB -0.702 37.248 38.000 -0.082 0.000 1.051 102 I HN 0.422 nan 8.210 nan 0.000 0.413 103 A N 0.074 122.605 122.820 -0.482 0.000 2.015 103 A HA -0.138 4.179 4.320 -0.004 0.000 0.219 103 A C 2.397 179.335 177.584 -1.077 0.000 1.163 103 A CA 1.722 53.251 52.037 -0.846 0.000 0.646 103 A CB -0.519 17.780 19.000 -1.169 0.000 0.806 103 A HN 0.407 nan 8.150 nan 0.000 0.448 104 S N -0.184 115.016 115.700 -0.834 0.000 2.474 104 S HA -0.016 4.452 4.470 -0.004 0.000 0.235 104 S C 1.788 176.278 174.600 -0.183 0.000 0.997 104 S CA 0.715 58.668 58.200 -0.412 0.000 0.949 104 S CB -0.340 62.711 63.200 -0.250 0.000 0.766 104 S HN 0.745 nan 8.310 nan 0.000 0.517 105 G N 1.083 109.772 108.800 -0.185 0.000 2.776 105 G HA2 -0.038 3.920 3.960 -0.004 0.000 0.209 105 G HA3 -0.038 3.920 3.960 -0.004 0.000 0.209 105 G C 0.300 175.161 174.900 -0.064 0.000 1.145 105 G CA 0.032 45.077 45.100 -0.091 0.000 0.791 105 G HN 0.373 nan 8.290 nan 0.000 0.530 106 K N 1.601 121.956 120.400 -0.074 0.000 2.450 106 K HA 0.309 4.627 4.320 -0.004 0.000 0.257 106 K C 0.117 176.727 176.600 0.018 0.000 0.953 106 K CA -0.530 55.739 56.287 -0.029 0.000 0.844 106 K CB 0.993 33.468 32.500 -0.042 0.000 1.103 106 K HN 0.076 nan 8.250 nan 0.000 0.429 107 T N 0.645 115.212 114.554 0.022 0.000 2.906 107 T HA 0.275 4.623 4.350 -0.004 0.000 0.320 107 T C 1.149 175.881 174.700 0.053 0.000 1.088 107 T CA 0.526 62.649 62.100 0.039 0.000 1.120 107 T CB 0.914 69.794 68.868 0.020 0.000 1.000 107 T HN 0.925 nan 8.240 nan 0.000 0.550 108 G N 1.192 110.029 108.800 0.060 0.000 2.313 108 G HA2 -0.229 3.729 3.960 -0.004 0.000 0.215 108 G HA3 -0.229 3.729 3.960 -0.004 0.000 0.215 108 G C 0.011 174.965 174.900 0.090 0.000 1.023 108 G CA -0.163 44.971 45.100 0.058 0.000 0.626 108 G HN 0.965 nan 8.290 nan 0.000 0.503 109 F N 2.642 122.572 119.950 -0.034 0.000 2.608 109 F HA 0.469 4.993 4.527 -0.005 0.000 0.380 109 F C 0.008 175.786 175.800 -0.036 0.000 1.083 109 F CA 0.694 58.669 58.000 -0.042 0.000 1.266 109 F CB 0.710 39.657 39.000 -0.088 0.000 1.076 109 F HN 0.091 nan 8.300 nan 0.000 0.574 110 D N 5.103 125.041 120.400 -0.770 0.000 2.365 110 D HA 0.281 4.918 4.640 -0.004 0.000 0.235 110 D C 0.289 176.174 176.300 -0.692 0.000 1.368 110 D CA -0.003 53.621 54.000 -0.627 0.000 1.001 110 D CB 1.449 42.109 40.800 -0.234 0.000 1.364 110 D HN 0.608 nan 8.370 nan 0.000 0.577 111 A N 3.080 125.388 122.820 -0.854 0.000 1.972 111 A HA 0.101 4.419 4.320 -0.004 0.000 0.219 111 A C 2.051 179.570 177.584 -0.108 0.000 1.169 111 A CA 1.915 53.724 52.037 -0.379 0.000 0.635 111 A CB -0.317 18.537 19.000 -0.244 0.000 0.810 111 A HN 0.591 nan 8.150 nan 0.000 0.446 112 A N 0.128 122.877 122.820 -0.118 0.000 1.828 112 A HA 0.169 4.486 4.320 -0.004 0.000 0.215 112 A C 2.577 180.186 177.584 0.041 0.000 1.203 112 A CA 2.333 54.345 52.037 -0.042 0.000 0.614 112 A CB -1.439 17.540 19.000 -0.036 0.000 0.844 112 A HN 1.165 nan 8.150 nan 0.000 0.445 113 A N 0.145 122.973 122.820 0.015 0.000 1.881 113 A HA -0.252 4.065 4.320 -0.004 0.000 0.219 113 A C 2.608 180.254 177.584 0.105 0.000 1.215 113 A CA 3.521 55.592 52.037 0.057 0.000 0.648 113 A CB -1.357 17.648 19.000 0.007 0.000 0.832 113 A HN 1.271 nan 8.150 nan 0.000 0.455 114 S N -2.132 113.608 115.700 0.066 0.000 2.423 114 S HA 0.280 4.748 4.470 -0.004 0.000 0.231 114 S C 1.721 176.448 174.600 0.211 0.000 1.014 114 S CA 1.579 59.852 58.200 0.122 0.000 0.965 114 S CB -0.290 62.975 63.200 0.107 0.000 0.785 114 S HN 2.152 nan 8.310 nan 0.000 0.495 115 G N 0.476 109.418 108.800 0.237 0.000 2.279 115 G HA2 -0.273 3.685 3.960 -0.004 0.000 0.223 115 G HA3 -0.273 3.685 3.960 -0.004 0.000 0.223 115 G C 0.463 175.524 174.900 0.269 0.000 1.015 115 G CA -0.137 45.153 45.100 0.317 0.000 0.621 115 G HN 1.218 nan 8.290 nan 0.000 0.506 116 F N -0.139 119.874 119.950 0.105 0.000 3.074 116 F HA -0.015 4.512 4.527 0.001 0.000 0.287 116 F C 1.577 177.443 175.800 0.110 0.000 0.932 116 F CA 1.817 59.894 58.000 0.129 0.000 0.995 116 F CB -1.099 37.992 39.000 0.153 0.000 0.966 116 F HN 2.248 nan 8.300 nan 0.000 0.721 117 A N -0.107 122.747 122.820 0.057 0.000 2.816 117 A HA -0.252 4.066 4.320 -0.004 0.000 0.270 117 A C 0.919 178.543 177.584 0.067 0.000 1.413 117 A CA 1.267 53.325 52.037 0.034 0.000 0.866 117 A CB -1.988 16.965 19.000 -0.078 0.000 1.032 117 A HN 0.876 nan 8.150 nan 0.000 0.642 118 S N -0.055 115.705 115.700 0.101 0.000 2.580 118 S HA 0.346 4.814 4.470 -0.004 0.000 0.274 118 S C 0.463 175.109 174.600 0.078 0.000 1.329 118 S CA -0.161 58.053 58.200 0.023 0.000 1.036 118 S CB 0.413 63.489 63.200 -0.207 0.000 0.919 118 S HN 0.644 nan 8.310 nan 0.000 0.515 119 N N 0.533 119.151 118.700 -0.137 0.000 2.472 119 N HA 0.563 5.301 4.740 -0.004 0.000 0.277 119 N C 0.076 175.494 175.510 -0.153 0.000 1.081 119 N CA -0.332 52.467 53.050 -0.418 0.000 0.973 119 N CB 1.043 38.789 38.487 -1.235 0.000 1.105 119 N HN 0.653 nan 8.380 nan 0.000 0.470 120 G N 0.690 109.522 108.800 0.055 0.000 2.695 120 G HA2 0.576 4.534 3.960 -0.004 0.000 0.290 120 G HA3 0.576 4.534 3.960 -0.004 0.000 0.290 120 G C -1.925 173.108 174.900 0.222 0.000 1.410 120 G CA -0.582 44.659 45.100 0.234 0.000 0.844 120 G HN 0.556 nan 8.290 nan 0.000 0.478 121 Y N -1.614 118.715 120.300 0.047 0.000 2.581 121 Y HA 0.787 5.334 4.550 -0.005 0.000 0.345 121 Y C 0.921 176.761 175.900 -0.100 0.000 1.036 121 Y CA -0.612 57.428 58.100 -0.101 0.000 1.042 121 Y CB 1.459 39.677 38.460 -0.403 0.000 1.289 121 Y HN 1.911 nan 8.280 nan 0.000 0.471 122 G N 1.292 110.153 108.800 0.102 0.000 2.609 122 G HA2 -0.383 3.575 3.960 -0.004 0.000 0.288 122 G HA3 -0.383 3.575 3.960 -0.004 0.000 0.288 122 G C 0.896 175.702 174.900 -0.155 0.000 1.211 122 G CA 0.677 45.778 45.100 0.001 0.000 0.963 122 G HN 0.955 nan 8.290 nan 0.000 0.541 123 E N 0.418 120.415 120.200 -0.337 0.000 2.358 123 E HA -0.009 4.338 4.350 -0.004 0.000 0.195 123 E C 1.400 177.579 176.600 -0.702 0.000 1.010 123 E CA 0.631 56.730 56.400 -0.502 0.000 0.856 123 E CB -0.036 29.310 29.700 -0.590 0.000 0.795 123 E HN 0.636 nan 8.360 nan 0.000 0.504 124 H N -0.887 117.918 119.070 -0.441 0.000 2.542 124 H HA 0.154 4.707 4.556 -0.005 0.000 0.283 124 H C 0.094 175.222 175.328 -0.333 0.000 1.059 124 H CA -0.031 55.623 56.048 -0.656 0.000 1.162 124 H CB 0.496 29.502 29.762 -1.261 0.000 1.539 124 H HN -0.077 nan 8.280 nan 0.000 0.543 125 S N 2.478 118.125 115.700 -0.088 0.000 2.488 125 S HA 0.077 4.545 4.470 -0.004 0.000 0.278 125 S C -1.328 173.299 174.600 0.044 0.000 1.259 125 S CA -1.208 57.015 58.200 0.038 0.000 1.061 125 S CB 1.032 64.315 63.200 0.139 0.000 0.910 125 S HN 0.008 nan 8.310 nan 0.000 0.491 126 P HA -0.087 nan 4.420 nan 0.000 0.218 126 P C 0.830 178.208 177.300 0.129 0.000 1.147 126 P CA 1.400 64.561 63.100 0.100 0.000 0.827 126 P CB 0.022 31.773 31.700 0.086 0.000 0.778 127 G N -3.032 105.870 108.800 0.170 0.000 3.735 127 G HA2 0.402 4.359 3.960 -0.004 0.000 0.283 127 G HA3 0.402 4.359 3.960 -0.004 0.000 0.283 127 G C 0.609 175.490 174.900 -0.031 0.000 1.007 127 G CA 0.159 45.337 45.100 0.130 0.000 0.821 127 G HN 0.353 nan 8.290 nan 0.000 0.505 128 G N -0.172 108.622 108.800 -0.009 0.000 2.256 128 G HA2 -0.305 3.653 3.960 -0.004 0.000 0.272 128 G HA3 -0.305 3.653 3.960 -0.004 0.000 0.272 128 G C -0.026 174.791 174.900 -0.138 0.000 1.076 128 G CA -0.196 44.847 45.100 -0.094 0.000 0.882 128 G HN 0.422 nan 8.290 nan 0.000 0.497 129 Y N 1.021 121.313 120.300 -0.015 0.000 2.301 129 Y HA 0.493 5.039 4.550 -0.006 0.000 0.325 129 Y C 1.483 177.387 175.900 0.006 0.000 1.203 129 Y CA 0.082 58.181 58.100 -0.001 0.000 1.255 129 Y CB 1.124 39.588 38.460 0.006 0.000 1.232 129 Y HN 0.485 nan 8.280 nan 0.000 0.501 130 S N 2.961 118.755 115.700 0.156 0.000 2.568 130 S HA -0.053 4.415 4.470 -0.004 0.000 0.282 130 S C 1.283 175.945 174.600 0.103 0.000 1.338 130 S CA -0.606 57.659 58.200 0.108 0.000 1.045 130 S CB 0.490 63.738 63.200 0.080 0.000 0.873 130 S HN 0.990 nan 8.310 nan 0.000 0.516 131 M N 1.663 121.314 119.600 0.085 0.000 2.143 131 M HA -0.141 4.336 4.480 -0.004 0.000 0.258 131 M C 1.675 177.940 176.300 -0.058 0.000 1.071 131 M CA 1.656 56.900 55.300 -0.094 0.000 1.088 131 M CB -0.412 32.126 32.600 -0.103 0.000 1.360 131 M HN 0.779 nan 8.290 nan 0.000 0.404 132 L N -0.126 121.110 121.223 0.021 0.000 2.017 132 L HA -0.136 4.202 4.340 -0.004 0.000 0.208 132 L C 2.263 179.155 176.870 0.037 0.000 1.073 132 L CA 2.121 56.982 54.840 0.034 0.000 0.745 132 L CB -1.055 41.028 42.059 0.040 0.000 0.894 132 L HN 0.319 nan 8.230 nan 0.000 0.432 133 S N -0.029 115.705 115.700 0.057 0.000 2.356 133 S HA -0.157 4.311 4.470 -0.004 0.000 0.223 133 S C 2.122 176.722 174.600 0.000 0.000 1.032 133 S CA 1.125 59.356 58.200 0.051 0.000 1.005 133 S CB -0.717 62.574 63.200 0.151 0.000 0.867 133 S HN 0.657 nan 8.310 nan 0.000 0.449 134 A N 1.564 124.383 122.820 -0.002 0.000 1.892 134 A HA -0.136 4.182 4.320 -0.004 0.000 0.218 134 A C 2.181 179.816 177.584 0.084 0.000 1.188 134 A CA 1.754 53.772 52.037 -0.031 0.000 0.631 134 A CB -0.915 17.963 19.000 -0.203 0.000 0.822 134 A HN 0.421 nan 8.150 nan 0.000 0.447 135 L N -0.166 121.158 121.223 0.168 0.000 1.955 135 L HA -0.159 4.179 4.340 -0.004 0.000 0.213 135 L C 2.464 179.342 176.870 0.013 0.000 1.072 135 L CA 2.220 57.142 54.840 0.137 0.000 0.755 135 L CB -0.464 41.621 42.059 0.043 0.000 0.888 135 L HN 0.199 nan 8.230 nan 0.000 0.432 136 V N -0.994 118.922 119.914 0.003 0.000 2.278 136 V HA -0.340 3.778 4.120 -0.004 0.000 0.251 136 V C 2.489 178.567 176.094 -0.027 0.000 1.062 136 V CA 1.947 64.238 62.300 -0.015 0.000 1.038 136 V CB -0.883 30.936 31.823 -0.007 0.000 0.646 136 V HN 0.491 nan 8.190 nan 0.000 0.447 137 V N -0.468 119.426 119.914 -0.033 0.000 2.343 137 V HA -0.201 3.917 4.120 -0.004 0.000 0.247 137 V C 2.629 178.689 176.094 -0.056 0.000 1.051 137 V CA 2.145 64.410 62.300 -0.058 0.000 1.036 137 V CB -0.311 31.452 31.823 -0.100 0.000 0.654 137 V HN 0.586 nan 8.190 nan 0.000 0.451 138 E N -0.436 119.747 120.200 -0.028 0.000 2.072 138 E HA -0.146 4.201 4.350 -0.004 0.000 0.190 138 E C 2.076 178.639 176.600 -0.063 0.000 0.982 138 E CA 1.193 57.571 56.400 -0.037 0.000 0.803 138 E CB -0.351 29.373 29.700 0.040 0.000 0.755 138 E HN 0.481 nan 8.360 nan 0.000 0.453 139 L N 0.677 121.861 121.223 -0.065 0.000 2.017 139 L HA -0.140 4.198 4.340 -0.004 0.000 0.208 139 L C 2.399 179.245 176.870 -0.040 0.000 1.073 139 L CA 1.204 56.006 54.840 -0.063 0.000 0.745 139 L CB -0.675 41.343 42.059 -0.070 0.000 0.894 139 L HN -0.089 nan 8.230 nan 0.000 0.432 140 V N -0.521 119.371 119.914 -0.036 0.000 2.287 140 V HA -0.312 3.806 4.120 -0.004 0.000 0.248 140 V C 2.465 178.547 176.094 -0.020 0.000 1.053 140 V CA 2.021 64.307 62.300 -0.024 0.000 1.027 140 V CB -0.526 31.283 31.823 -0.023 0.000 0.646 140 V HN 0.390 nan 8.190 nan 0.000 0.447 141 L N -0.468 120.729 121.223 -0.043 0.000 2.240 141 L HA -0.067 4.271 4.340 -0.004 0.000 0.211 141 L C 2.559 179.411 176.870 -0.029 0.000 1.106 141 L CA 1.040 55.847 54.840 -0.055 0.000 0.793 141 L CB -0.474 41.515 42.059 -0.117 0.000 0.927 141 L HN 0.311 nan 8.230 nan 0.000 0.446 142 S N 0.406 116.089 115.700 -0.027 0.000 2.345 142 S HA -0.155 4.313 4.470 -0.004 0.000 0.220 142 S C 2.267 176.915 174.600 0.080 0.000 1.031 142 S CA 1.166 59.385 58.200 0.032 0.000 0.996 142 S CB -0.350 62.846 63.200 -0.006 0.000 0.882 142 S HN 0.476 nan 8.310 nan 0.000 0.445 143 A N 1.908 124.748 122.820 0.034 0.000 1.859 143 A HA -0.029 4.289 4.320 -0.004 0.000 0.217 143 A C 2.405 180.024 177.584 0.058 0.000 1.198 143 A CA 1.982 54.037 52.037 0.031 0.000 0.629 143 A CB -1.687 17.317 19.000 0.008 0.000 0.830 143 A HN 0.526 nan 8.150 nan 0.000 0.446 144 G N -1.381 107.457 108.800 0.064 0.000 2.469 144 G HA2 -0.272 3.686 3.960 -0.004 0.000 0.219 144 G HA3 -0.272 3.686 3.960 -0.004 0.000 0.219 144 G C 1.425 176.415 174.900 0.150 0.000 1.150 144 G CA 1.260 46.410 45.100 0.084 0.000 0.763 144 G HN 0.408 nan 8.290 nan 0.000 0.561 145 F N 1.218 121.153 119.950 -0.025 0.000 2.065 145 F HA -0.074 4.453 4.527 -0.000 0.000 0.298 145 F C 2.424 178.210 175.800 -0.023 0.000 1.112 145 F CA 1.235 59.218 58.000 -0.029 0.000 1.212 145 F CB -0.672 38.296 39.000 -0.053 0.000 0.975 145 F HN 0.070 nan 8.300 nan 0.000 0.476 146 L N -0.610 120.605 121.223 -0.013 0.000 2.217 146 L HA -0.129 4.209 4.340 -0.004 0.000 0.211 146 L C 2.501 179.387 176.870 0.026 0.000 1.107 146 L CA 0.695 55.489 54.840 -0.077 0.000 0.783 146 L CB -0.768 41.294 42.059 0.004 0.000 0.919 146 L HN 0.199 nan 8.230 nan 0.000 0.442 147 L N -0.882 120.355 121.223 0.025 0.000 2.013 147 L HA -0.262 4.075 4.340 -0.004 0.000 0.212 147 L C 2.367 179.229 176.870 -0.014 0.000 1.073 147 L CA 1.365 56.228 54.840 0.039 0.000 0.753 147 L CB -0.072 42.032 42.059 0.075 0.000 0.890 147 L HN 0.076 nan 8.230 nan 0.000 0.432 148 V N -0.018 119.894 119.914 -0.002 0.000 2.427 148 V HA -0.292 3.826 4.120 -0.004 0.000 0.248 148 V C 2.332 178.350 176.094 -0.126 0.000 1.051 148 V CA 1.806 64.094 62.300 -0.019 0.000 1.048 148 V CB -0.380 31.485 31.823 0.070 0.000 0.666 148 V HN 0.374 nan 8.190 nan 0.000 0.456 149 I N -0.228 120.207 120.570 -0.224 0.000 2.142 149 I HA -0.263 3.905 4.170 -0.004 0.000 0.240 149 I C 2.570 178.473 176.117 -0.357 0.000 1.078 149 I CA 1.942 63.041 61.300 -0.336 0.000 1.343 149 I CB -0.551 37.135 38.000 -0.522 0.000 1.046 149 I HN 0.341 nan 8.210 nan 0.000 0.405 150 H N 0.360 119.153 119.070 -0.462 0.000 2.353 150 H HA -0.092 4.461 4.556 -0.004 0.000 0.300 150 H C 2.306 177.100 175.328 -0.890 0.000 1.090 150 H CA 1.678 57.328 56.048 -0.663 0.000 1.327 150 H CB -0.580 28.694 29.762 -0.814 0.000 1.383 150 H HN 0.333 nan 8.280 nan 0.000 0.508 151 G N 0.041 108.404 108.800 -0.728 0.000 2.433 151 G HA2 -0.263 3.695 3.960 -0.004 0.000 0.216 151 G HA3 -0.263 3.695 3.960 -0.004 0.000 0.216 151 G C 1.930 176.764 174.900 -0.110 0.000 1.186 151 G CA 0.907 45.786 45.100 -0.369 0.000 0.779 151 G HN 0.521 nan 8.290 nan 0.000 0.543 152 A N 0.518 123.274 122.820 -0.106 0.000 1.972 152 A HA 0.000 4.318 4.320 -0.004 0.000 0.219 152 A C 2.424 179.987 177.584 -0.035 0.000 1.169 152 A CA 2.523 54.536 52.037 -0.040 0.000 0.635 152 A CB -0.750 18.227 19.000 -0.039 0.000 0.810 152 A HN 0.527 nan 8.150 nan 0.000 0.446 153 T N -2.172 112.322 114.554 -0.100 0.000 3.122 153 T HA 0.115 4.463 4.350 -0.004 0.000 0.250 153 T C 0.437 175.118 174.700 -0.032 0.000 1.067 153 T CA 0.011 62.066 62.100 -0.075 0.000 0.966 153 T CB -0.305 68.480 68.868 -0.139 0.000 1.002 153 T HN 0.423 nan 8.240 nan 0.000 0.542 154 D N 2.265 122.666 120.400 0.002 0.000 2.515 154 D HA -0.079 4.559 4.640 -0.004 0.000 0.232 154 D C 1.272 177.640 176.300 0.114 0.000 1.157 154 D CA 0.224 54.296 54.000 0.121 0.000 0.871 154 D CB 0.886 41.831 40.800 0.242 0.000 1.200 154 D HN 0.314 nan 8.370 nan 0.000 0.466 155 K N 2.828 123.303 120.400 0.125 0.000 2.113 155 K HA -0.206 4.112 4.320 -0.004 0.000 0.208 155 K C 1.542 178.080 176.600 -0.104 0.000 1.047 155 K CA 1.375 57.655 56.287 -0.012 0.000 0.928 155 K CB -0.155 32.309 32.500 -0.060 0.000 0.716 155 K HN 0.421 nan 8.250 nan 0.000 0.446 156 F N 0.725 120.710 119.950 0.058 0.000 2.776 156 F HA 0.272 4.796 4.527 -0.005 0.000 0.300 156 F C 0.876 176.705 175.800 0.047 0.000 1.116 156 F CA -0.120 57.909 58.000 0.048 0.000 1.375 156 F CB 0.354 39.381 39.000 0.045 0.000 1.109 156 F HN -0.004 nan 8.300 nan 0.000 0.585 157 A N 0.814 123.749 122.820 0.192 0.000 2.363 157 A HA 0.480 4.798 4.320 -0.004 0.000 0.270 157 A C -2.147 175.500 177.584 0.105 0.000 1.121 157 A CA -1.446 50.669 52.037 0.131 0.000 0.800 157 A CB -0.382 18.683 19.000 0.108 0.000 1.052 157 A HN -0.069 nan 8.150 nan 0.000 0.493 158 P HA 0.218 nan 4.420 nan 0.000 0.262 158 P C -0.221 177.240 177.300 0.268 0.000 1.182 158 P CA 0.438 63.615 63.100 0.128 0.000 0.761 158 P CB 0.549 32.240 31.700 -0.015 0.000 0.795 159 A N 3.153 126.120 122.820 0.244 0.000 2.409 159 A HA 0.507 4.825 4.320 -0.004 0.000 0.267 159 A C 1.459 179.171 177.584 0.213 0.000 1.127 159 A CA 0.666 52.815 52.037 0.187 0.000 0.795 159 A CB -0.778 18.288 19.000 0.110 0.000 1.061 159 A HN 0.829 nan 8.150 nan 0.000 0.502 160 G N 1.233 110.128 108.800 0.158 0.000 2.307 160 G HA2 -0.257 3.701 3.960 -0.004 0.000 0.210 160 G HA3 -0.257 3.701 3.960 -0.004 0.000 0.210 160 G C 0.665 175.595 174.900 0.049 0.000 1.005 160 G CA 0.472 45.614 45.100 0.071 0.000 0.634 160 G HN 0.639 nan 8.290 nan 0.000 0.496 161 F N 2.109 122.115 119.950 0.093 0.000 2.558 161 F HA 0.386 4.909 4.527 -0.006 0.000 0.298 161 F C 2.879 178.677 175.800 -0.004 0.000 1.119 161 F CA 1.344 59.397 58.000 0.088 0.000 1.451 161 F CB -0.141 38.907 39.000 0.079 0.000 1.091 161 F HN 0.354 nan 8.300 nan 0.000 0.563 162 A N 1.205 124.100 122.820 0.125 0.000 1.909 162 A HA -0.260 4.058 4.320 -0.004 0.000 0.221 162 A C -0.157 177.376 177.584 -0.085 0.000 1.223 162 A CA 2.264 54.307 52.037 0.010 0.000 0.658 162 A CB -2.045 16.939 19.000 -0.028 0.000 0.831 162 A HN 0.228 nan 8.150 nan 0.000 0.462 163 P HA -0.096 nan 4.420 nan 0.000 0.217 163 P C 1.300 178.489 177.300 -0.185 0.000 1.150 163 P CA 1.015 63.875 63.100 -0.400 0.000 0.832 163 P CB -0.138 30.851 31.700 -1.185 0.000 0.787 164 I N -0.354 120.165 120.570 -0.085 0.000 2.179 164 I HA -0.252 3.916 4.170 -0.004 0.000 0.242 164 I C 2.413 178.593 176.117 0.106 0.000 1.088 164 I CA 1.619 62.980 61.300 0.102 0.000 1.357 164 I CB -1.071 37.061 38.000 0.220 0.000 1.051 164 I HN -0.110 nan 8.210 nan 0.000 0.409 165 A N 0.854 123.735 122.820 0.101 0.000 1.940 165 A HA -0.182 4.136 4.320 -0.004 0.000 0.219 165 A C 2.326 179.971 177.584 0.102 0.000 1.176 165 A CA 1.763 53.858 52.037 0.096 0.000 0.631 165 A CB -0.798 18.249 19.000 0.078 0.000 0.814 165 A HN 0.426 nan 8.150 nan 0.000 0.446 166 I N -1.150 119.476 120.570 0.092 0.000 2.270 166 I HA -0.055 4.113 4.170 -0.004 0.000 0.239 166 I C 2.810 179.080 176.117 0.256 0.000 1.080 166 I CA 0.901 62.302 61.300 0.169 0.000 1.383 166 I CB -1.074 36.981 38.000 0.092 0.000 1.097 166 I HN 0.366 nan 8.210 nan 0.000 0.420 167 G N 1.780 110.696 108.800 0.195 0.000 2.513 167 G HA2 -0.230 3.728 3.960 -0.004 0.000 0.219 167 G HA3 -0.230 3.728 3.960 -0.004 0.000 0.219 167 G C 1.736 176.739 174.900 0.171 0.000 1.160 167 G CA 0.726 45.949 45.100 0.204 0.000 0.767 167 G HN 0.224 nan 8.290 nan 0.000 0.571 168 L N 0.591 121.901 121.223 0.145 0.000 2.017 168 L HA -0.124 4.214 4.340 -0.004 0.000 0.208 168 L C 3.495 180.432 176.870 0.112 0.000 1.073 168 L CA 1.127 56.039 54.840 0.120 0.000 0.745 168 L CB -0.735 41.390 42.059 0.111 0.000 0.894 168 L HN 0.342 nan 8.230 nan 0.000 0.432 169 A N 0.312 123.214 122.820 0.137 0.000 1.896 169 A HA -0.307 4.011 4.320 -0.004 0.000 0.220 169 A C 2.245 179.861 177.584 0.052 0.000 1.206 169 A CA 2.356 54.472 52.037 0.131 0.000 0.647 169 A CB -0.918 18.231 19.000 0.249 0.000 0.828 169 A HN 0.356 nan 8.150 nan 0.000 0.455 170 L N -0.681 120.569 121.223 0.045 0.000 2.017 170 L HA -0.117 4.220 4.340 -0.004 0.000 0.208 170 L C 2.594 179.517 176.870 0.088 0.000 1.073 170 L CA 2.774 57.586 54.840 -0.047 0.000 0.745 170 L CB -0.952 41.121 42.059 0.024 0.000 0.894 170 L HN 0.403 nan 8.230 nan 0.000 0.432 171 T N -0.057 114.551 114.554 0.090 0.000 2.699 171 T HA -0.240 4.107 4.350 -0.004 0.000 0.268 171 T C 1.762 176.489 174.700 0.045 0.000 1.036 171 T CA 1.865 63.998 62.100 0.055 0.000 1.147 171 T CB -0.453 68.451 68.868 0.061 0.000 0.862 171 T HN 0.357 nan 8.240 nan 0.000 0.446 172 L N 1.115 122.371 121.223 0.054 0.000 1.976 172 L HA -0.015 4.323 4.340 -0.004 0.000 0.209 172 L C 2.165 179.063 176.870 0.048 0.000 1.071 172 L CA 1.648 56.515 54.840 0.046 0.000 0.746 172 L CB -0.810 41.277 42.059 0.046 0.000 0.890 172 L HN 0.221 nan 8.230 nan 0.000 0.432 173 I N 0.339 120.933 120.570 0.041 0.000 2.229 173 I HA -0.318 3.849 4.170 -0.004 0.000 0.250 173 I C 2.416 178.665 176.117 0.219 0.000 1.096 173 I CA 1.714 63.038 61.300 0.040 0.000 1.358 173 I CB -1.033 36.892 38.000 -0.124 0.000 1.047 173 I HN 0.510 nan 8.210 nan 0.000 0.422 174 G N 0.129 109.100 108.800 0.286 0.000 2.394 174 G HA2 -0.119 3.839 3.960 -0.004 0.000 0.215 174 G HA3 -0.119 3.839 3.960 -0.004 0.000 0.215 174 G C 1.662 176.563 174.900 0.000 0.000 1.165 174 G CA 0.235 45.348 45.100 0.023 0.000 0.784 174 G HN 0.264 nan 8.290 nan 0.000 0.535 175 L N 0.011 121.243 121.223 0.016 0.000 2.013 175 L HA -0.128 4.209 4.340 -0.004 0.000 0.212 175 L C 2.874 179.763 176.870 0.030 0.000 1.073 175 L CA 1.114 55.973 54.840 0.031 0.000 0.753 175 L CB -0.383 41.698 42.059 0.037 0.000 0.890 175 L HN 0.236 nan 8.230 nan 0.000 0.432 176 I N -0.699 119.886 120.570 0.025 0.000 2.163 176 I HA -0.256 3.911 4.170 -0.004 0.000 0.240 176 I C 2.568 178.664 176.117 -0.034 0.000 1.081 176 I CA 1.787 63.086 61.300 -0.002 0.000 1.353 176 I CB -0.317 37.675 38.000 -0.013 0.000 1.054 176 I HN 0.275 nan 8.210 nan 0.000 0.407 177 S N -0.049 115.642 115.700 -0.016 0.000 2.535 177 S HA 0.191 4.659 4.470 -0.004 0.000 0.214 177 S C 1.868 176.417 174.600 -0.084 0.000 0.980 177 S CA -0.235 57.922 58.200 -0.071 0.000 0.907 177 S CB -0.465 62.673 63.200 -0.102 0.000 0.790 177 S HN 0.333 nan 8.310 nan 0.000 0.510 178 I N 2.279 122.792 120.570 -0.095 0.000 2.185 178 I HA -0.093 4.075 4.170 -0.004 0.000 0.246 178 I C -0.994 174.909 176.117 -0.357 0.000 1.088 178 I CA 1.240 62.364 61.300 -0.293 0.000 1.347 178 I CB -0.991 36.634 38.000 -0.625 0.000 1.041 178 I HN 0.300 nan 8.210 nan 0.000 0.415 179 P HA -0.014 nan 4.420 nan 0.000 0.236 179 P C 1.524 178.806 177.300 -0.031 0.000 1.177 179 P CA 0.762 63.813 63.100 -0.082 0.000 0.773 179 P CB 0.259 32.012 31.700 0.087 0.000 0.878 180 V N -0.858 118.936 119.914 -0.200 0.000 2.521 180 V HA -0.043 4.074 4.120 -0.004 0.000 0.239 180 V C 1.962 178.026 176.094 -0.050 0.000 1.053 180 V CA 2.249 64.383 62.300 -0.276 0.000 1.073 180 V CB -1.384 30.140 31.823 -0.498 0.000 0.746 180 V HN 0.183 nan 8.190 nan 0.000 0.476 181 T N -3.989 110.539 114.554 -0.043 0.000 3.085 181 T HA 0.201 4.549 4.350 -0.004 0.000 0.264 181 T C 0.850 175.511 174.700 -0.065 0.000 1.019 181 T CA 0.268 62.391 62.100 0.039 0.000 0.910 181 T CB -0.208 68.752 68.868 0.154 0.000 1.059 181 T HN 0.265 nan 8.240 nan 0.000 0.542 182 N N 1.001 119.659 118.700 -0.070 0.000 2.681 182 N HA -0.229 4.509 4.740 -0.004 0.000 0.250 182 N C -0.223 175.274 175.510 -0.021 0.000 1.133 182 N CA 1.002 54.005 53.050 -0.080 0.000 0.732 182 N CB -2.089 36.390 38.487 -0.014 0.000 1.107 182 N HN 0.863 nan 8.380 nan 0.000 0.559 183 F N -1.887 117.899 119.950 -0.274 0.000 2.137 183 F HA -0.209 4.323 4.527 0.009 0.000 0.491 183 F C 0.573 176.112 175.800 -0.435 0.000 1.255 183 F CA 1.168 58.952 58.000 -0.360 0.000 1.583 183 F CB -1.289 37.442 39.000 -0.448 0.000 2.521 183 F HN 0.070 nan 8.300 nan 0.000 0.727 184 S N 3.564 118.740 115.700 -0.872 0.000 3.884 184 S HA 0.305 4.773 4.470 -0.004 0.000 0.174 184 S C 1.210 175.348 174.600 -0.770 0.000 0.872 184 S CA 1.116 58.896 58.200 -0.699 0.000 1.015 184 S CB -0.239 62.756 63.200 -0.341 0.000 1.395 184 S HN 2.228 nan 8.310 nan 0.000 0.737 185 V N 1.995 121.629 119.914 -0.466 0.000 4.842 185 V HA -0.119 3.999 4.120 -0.004 0.000 0.241 185 V C -0.678 175.272 176.094 -0.240 0.000 0.638 185 V CA 1.445 63.557 62.300 -0.314 0.000 0.729 185 V CB -2.569 29.036 31.823 -0.364 0.000 0.619 185 V HN 0.655 nan 8.190 nan 0.000 0.925 186 N N 0.439 118.999 118.700 -0.232 0.000 2.969 186 N HA 0.386 5.124 4.740 -0.004 0.000 0.230 186 N C -1.737 173.610 175.510 -0.272 0.000 1.397 186 N CA -0.884 52.052 53.050 -0.190 0.000 0.762 186 N CB 1.937 40.345 38.487 -0.130 0.000 1.495 186 N HN 0.173 nan 8.380 nan 0.000 0.583 187 P HA -0.062 nan 4.420 nan 0.000 0.218 187 P C 1.121 178.024 177.300 -0.662 0.000 1.148 187 P CA 1.205 63.729 63.100 -0.961 0.000 0.822 187 P CB 0.375 30.821 31.700 -2.089 0.000 0.784 188 A N 0.371 122.954 122.820 -0.396 0.000 1.908 188 A HA -0.241 4.076 4.320 -0.004 0.000 0.218 188 A C 2.452 180.079 177.584 0.072 0.000 1.181 188 A CA 1.653 53.679 52.037 -0.018 0.000 0.627 188 A CB -1.176 17.863 19.000 0.065 0.000 0.818 188 A HN 0.009 nan 8.150 nan 0.000 0.445 189 R N 0.391 120.909 120.500 0.030 0.000 2.081 189 R HA -0.086 4.252 4.340 -0.004 0.000 0.235 189 R C 2.046 178.387 176.300 0.068 0.000 1.131 189 R CA 2.130 58.285 56.100 0.091 0.000 0.960 189 R CB -0.759 29.593 30.300 0.086 0.000 0.856 189 R HN 0.479 nan 8.270 nan 0.000 0.436 190 S N 0.169 115.858 115.700 -0.017 0.000 2.402 190 S HA -0.071 4.397 4.470 -0.004 0.000 0.229 190 S C 1.902 176.566 174.600 0.107 0.000 1.021 190 S CA 1.683 59.873 58.200 -0.016 0.000 0.974 190 S CB -0.251 62.905 63.200 -0.073 0.000 0.800 190 S HN 0.447 nan 8.310 nan 0.000 0.484 191 T N 2.669 117.335 114.554 0.187 0.000 2.701 191 T HA -0.023 4.325 4.350 -0.004 0.000 0.263 191 T C 2.263 177.093 174.700 0.217 0.000 1.040 191 T CA 1.240 63.502 62.100 0.270 0.000 1.147 191 T CB -0.631 68.481 68.868 0.406 0.000 0.865 191 T HN 0.473 nan 8.240 nan 0.000 0.426 192 A N 1.380 124.338 122.820 0.230 0.000 1.917 192 A HA -0.122 4.196 4.320 -0.004 0.000 0.219 192 A C 2.556 180.376 177.584 0.394 0.000 1.182 192 A CA 2.276 54.486 52.037 0.287 0.000 0.633 192 A CB -0.948 18.215 19.000 0.271 0.000 0.819 192 A HN 0.547 nan 8.150 nan 0.000 0.448 193 V N -3.925 116.195 119.914 0.344 0.000 3.471 193 V HA 0.439 4.557 4.120 -0.004 0.000 0.258 193 V C 2.281 178.579 176.094 0.341 0.000 1.192 193 V CA 0.936 63.535 62.300 0.500 0.000 1.116 193 V CB -0.750 31.278 31.823 0.343 0.000 0.792 193 V HN 0.486 nan 8.190 nan 0.000 0.459 194 A N 1.480 124.391 122.820 0.152 0.000 1.902 194 A HA -0.042 4.276 4.320 -0.004 0.000 0.217 194 A C 2.105 179.667 177.584 -0.037 0.000 1.181 194 A CA 2.117 54.158 52.037 0.006 0.000 0.623 194 A CB -0.649 18.375 19.000 0.041 0.000 0.818 194 A HN 0.540 nan 8.150 nan 0.000 0.443 195 I N -1.800 118.754 120.570 -0.027 0.000 2.264 195 I HA -0.274 3.893 4.170 -0.004 0.000 0.248 195 I C 2.127 178.027 176.117 -0.361 0.000 1.111 195 I CA 1.458 62.633 61.300 -0.209 0.000 1.382 195 I CB -0.318 37.499 38.000 -0.304 0.000 1.060 195 I HN 0.318 nan 8.210 nan 0.000 0.418 196 F N -0.329 119.544 119.950 -0.128 0.000 2.387 196 F HA -0.068 4.458 4.527 -0.003 0.000 0.294 196 F C 2.614 178.242 175.800 -0.286 0.000 1.093 196 F CA 0.760 58.567 58.000 -0.322 0.000 1.420 196 F CB -0.489 38.200 39.000 -0.517 0.000 1.086 196 F HN 0.007 nan 8.300 nan 0.000 0.531 197 Q N 0.924 120.713 119.800 -0.018 0.000 2.124 197 Q HA -0.078 4.259 4.340 -0.004 0.000 0.202 197 Q C 1.870 177.739 176.000 -0.218 0.000 0.977 197 Q CA 1.394 57.111 55.803 -0.144 0.000 0.850 197 Q CB -0.649 27.915 28.738 -0.289 0.000 0.901 197 Q HN 0.509 nan 8.270 nan 0.000 0.429 198 G N -0.511 108.163 108.800 -0.210 0.000 2.203 198 G HA2 -0.275 3.682 3.960 -0.004 0.000 0.263 198 G HA3 -0.275 3.682 3.960 -0.004 0.000 0.263 198 G C 0.391 175.193 174.900 -0.163 0.000 1.012 198 G CA 1.066 46.059 45.100 -0.177 0.000 0.749 198 G HN 0.754 nan 8.290 nan 0.000 0.512 199 G N -0.996 107.655 108.800 -0.248 0.000 3.354 199 G HA2 0.496 4.454 3.960 -0.004 0.000 0.174 199 G HA3 0.496 4.454 3.960 -0.004 0.000 0.174 199 G C 1.196 175.985 174.900 -0.186 0.000 1.140 199 G CA 0.412 45.403 45.100 -0.182 0.000 0.897 199 G HN 0.670 nan 8.290 nan 0.000 0.685 200 W N 1.051 122.298 121.300 -0.090 0.000 2.341 200 W HA -0.001 4.655 4.660 -0.007 0.000 0.283 200 W C 1.822 178.266 176.519 -0.125 0.000 1.215 200 W CA 1.635 58.892 57.345 -0.148 0.000 1.211 200 W CB -1.171 28.009 29.460 -0.468 0.000 1.131 200 W HN 0.383 nan 8.180 nan 0.000 0.552 201 A N 1.815 124.097 122.820 -0.898 0.000 1.933 201 A HA -0.101 4.217 4.320 -0.004 0.000 0.218 201 A C 2.314 179.825 177.584 -0.122 0.000 1.175 201 A CA 1.797 53.444 52.037 -0.650 0.000 0.628 201 A CB -1.030 17.390 19.000 -0.967 0.000 0.814 201 A HN 0.368 nan 8.150 nan 0.000 0.444 202 L N -0.724 120.430 121.223 -0.115 0.000 2.141 202 L HA -0.155 4.182 4.340 -0.004 0.000 0.209 202 L C 2.473 179.435 176.870 0.153 0.000 1.094 202 L CA 1.263 56.121 54.840 0.031 0.000 0.763 202 L CB -0.483 41.568 42.059 -0.013 0.000 0.908 202 L HN 0.484 nan 8.230 nan 0.000 0.437 203 E N -0.243 120.060 120.200 0.171 0.000 2.204 203 E HA -0.209 4.139 4.350 -0.004 0.000 0.194 203 E C 1.698 178.562 176.600 0.440 0.000 0.989 203 E CA 0.835 57.400 56.400 0.275 0.000 0.824 203 E CB 0.062 29.912 29.700 0.249 0.000 0.756 203 E HN 0.610 nan 8.360 nan 0.000 0.477 204 Q N -0.079 119.954 119.800 0.388 0.000 2.247 204 Q HA 0.058 4.395 4.340 -0.004 0.000 0.211 204 Q C 1.826 177.990 176.000 0.273 0.000 0.861 204 Q CA -0.204 55.814 55.803 0.358 0.000 0.949 204 Q CB 0.341 29.207 28.738 0.214 0.000 1.115 204 Q HN 0.130 nan 8.270 nan 0.000 0.507 205 L N 2.286 123.742 121.223 0.389 0.000 2.043 205 L HA -0.199 4.139 4.340 -0.004 0.000 0.212 205 L C 2.188 179.355 176.870 0.495 0.000 1.075 205 L CA 1.907 57.017 54.840 0.449 0.000 0.752 205 L CB -0.895 41.394 42.059 0.383 0.000 0.891 205 L HN 0.529 nan 8.230 nan 0.000 0.432 206 W N -1.139 120.416 121.300 0.424 0.000 2.305 206 W HA -0.351 4.309 4.660 -0.001 0.000 0.308 206 W C 2.197 178.927 176.519 0.351 0.000 1.226 206 W CA 1.288 58.842 57.345 0.350 0.000 1.253 206 W CB -1.960 27.626 29.460 0.210 0.000 1.146 206 W HN 0.288 nan 8.180 nan 0.000 0.507 207 F N 1.429 120.681 119.950 -1.164 0.000 2.126 207 F HA -0.160 4.365 4.527 -0.004 0.000 0.299 207 F C 1.880 177.264 175.800 -0.694 0.000 1.096 207 F CA 1.919 59.125 58.000 -1.322 0.000 1.255 207 F CB -0.923 37.180 39.000 -1.494 0.000 0.997 207 F HN -0.255 nan 8.300 nan 0.000 0.479 208 F N -2.076 117.958 119.950 0.140 0.000 2.804 208 F HA 0.037 4.563 4.527 -0.003 0.000 0.303 208 F C 1.076 176.843 175.800 -0.055 0.000 1.154 208 F CA -0.013 58.032 58.000 0.075 0.000 1.401 208 F CB -0.847 38.191 39.000 0.064 0.000 1.106 208 F HN 0.007 nan 8.300 nan 0.000 0.568 209 W N -1.248 120.120 121.300 0.113 0.000 2.783 209 W HA 0.058 4.718 4.660 -0.001 0.000 0.287 209 W C 2.203 178.732 176.519 0.016 0.000 1.085 209 W CA 0.714 58.116 57.345 0.094 0.000 1.646 209 W CB -0.899 28.643 29.460 0.137 0.000 1.135 209 W HN -0.383 nan 8.180 nan 0.000 0.548 210 V N 0.491 120.543 119.914 0.230 0.000 2.231 210 V HA -0.341 3.776 4.120 -0.004 0.000 0.248 210 V C 1.859 177.894 176.094 -0.098 0.000 1.054 210 V CA 2.068 64.417 62.300 0.081 0.000 1.015 210 V CB -1.472 30.417 31.823 0.110 0.000 0.638 210 V HN 0.039 nan 8.190 nan 0.000 0.444 211 V N 0.361 120.073 119.914 -0.336 0.000 2.270 211 V HA -0.129 3.989 4.120 -0.004 0.000 0.245 211 V C 0.081 176.064 176.094 -0.184 0.000 1.043 211 V CA 2.502 64.568 62.300 -0.390 0.000 1.014 211 V CB -2.016 29.365 31.823 -0.735 0.000 0.645 211 V HN 0.536 nan 8.190 nan 0.000 0.447 212 P HA -0.063 nan 4.420 nan 0.000 0.220 212 P C 1.750 179.033 177.300 -0.030 0.000 1.148 212 P CA 1.345 64.402 63.100 -0.071 0.000 0.803 212 P CB -0.002 31.654 31.700 -0.073 0.000 0.782 213 I N -1.262 119.305 120.570 -0.006 0.000 2.233 213 I HA -0.172 3.996 4.170 -0.004 0.000 0.243 213 I C 2.221 178.369 176.117 0.051 0.000 1.093 213 I CA 1.170 62.500 61.300 0.049 0.000 1.380 213 I CB -0.594 37.475 38.000 0.115 0.000 1.067 213 I HN -0.197 nan 8.210 nan 0.000 0.413 214 V N 0.978 120.906 119.914 0.023 0.000 2.343 214 V HA -0.229 3.889 4.120 -0.004 0.000 0.247 214 V C 2.554 178.650 176.094 0.004 0.000 1.051 214 V CA 2.210 64.520 62.300 0.017 0.000 1.036 214 V CB -1.281 30.532 31.823 -0.016 0.000 0.654 214 V HN 0.585 nan 8.190 nan 0.000 0.451 215 G N -0.045 108.744 108.800 -0.019 0.000 2.446 215 G HA2 -0.201 3.757 3.960 -0.004 0.000 0.217 215 G HA3 -0.201 3.757 3.960 -0.004 0.000 0.217 215 G C 1.627 176.532 174.900 0.009 0.000 1.168 215 G CA 0.978 46.068 45.100 -0.015 0.000 0.771 215 G HN 0.593 nan 8.290 nan 0.000 0.551 216 G N 0.795 109.609 108.800 0.025 0.000 2.422 216 G HA2 -0.118 3.840 3.960 -0.004 0.000 0.218 216 G HA3 -0.118 3.840 3.960 -0.004 0.000 0.218 216 G C 1.763 176.690 174.900 0.046 0.000 1.146 216 G CA 0.821 45.944 45.100 0.039 0.000 0.769 216 G HN 0.457 nan 8.290 nan 0.000 0.547 217 I N 0.560 121.167 120.570 0.062 0.000 2.163 217 I HA -0.104 4.064 4.170 -0.004 0.000 0.240 217 I C 2.627 178.743 176.117 -0.002 0.000 1.081 217 I CA 0.777 62.114 61.300 0.060 0.000 1.353 217 I CB -0.211 37.855 38.000 0.109 0.000 1.054 217 I HN 0.097 nan 8.210 nan 0.000 0.407 218 I N 0.786 121.355 120.570 -0.001 0.000 2.248 218 I HA -0.277 3.890 4.170 -0.004 0.000 0.248 218 I C 2.562 178.658 176.117 -0.035 0.000 1.107 218 I CA 1.731 63.019 61.300 -0.020 0.000 1.373 218 I CB -0.884 37.107 38.000 -0.015 0.000 1.055 218 I HN 0.341 nan 8.210 nan 0.000 0.418 219 G N 0.280 109.063 108.800 -0.029 0.000 2.394 219 G HA2 -0.130 3.828 3.960 -0.004 0.000 0.214 219 G HA3 -0.130 3.828 3.960 -0.004 0.000 0.214 219 G C 1.722 176.544 174.900 -0.131 0.000 1.176 219 G CA 0.695 45.771 45.100 -0.040 0.000 0.786 219 G HN 0.469 nan 8.290 nan 0.000 0.533 220 G N 1.104 109.800 108.800 -0.174 0.000 2.476 220 G HA2 -0.226 3.731 3.960 -0.004 0.000 0.218 220 G HA3 -0.226 3.731 3.960 -0.004 0.000 0.218 220 G C 1.818 176.529 174.900 -0.315 0.000 1.164 220 G CA 0.989 45.851 45.100 -0.395 0.000 0.768 220 G HN 0.418 nan 8.290 nan 0.000 0.560 221 L N -0.125 120.994 121.223 -0.173 0.000 2.109 221 L HA 0.080 4.417 4.340 -0.004 0.000 0.207 221 L C 2.825 179.628 176.870 -0.112 0.000 1.086 221 L CA 0.377 55.134 54.840 -0.137 0.000 0.760 221 L CB -0.316 41.681 42.059 -0.102 0.000 0.910 221 L HN 0.181 nan 8.230 nan 0.000 0.437 222 I N -1.361 119.155 120.570 -0.089 0.000 2.226 222 I HA -0.339 3.829 4.170 -0.004 0.000 0.245 222 I C 2.495 178.574 176.117 -0.064 0.000 1.100 222 I CA 1.576 62.838 61.300 -0.063 0.000 1.374 222 I CB -0.252 37.728 38.000 -0.033 0.000 1.057 222 I HN 0.156 nan 8.210 nan 0.000 0.413 223 Y N 1.221 121.405 120.300 -0.193 0.000 2.153 223 Y HA -0.214 4.334 4.550 -0.003 0.000 0.289 223 Y C 2.871 178.680 175.900 -0.152 0.000 1.127 223 Y CA 1.563 59.557 58.100 -0.175 0.000 1.131 223 Y CB -0.152 38.167 38.460 -0.235 0.000 0.995 223 Y HN -0.078 nan 8.280 nan 0.000 0.505 224 R N -0.156 120.311 120.500 -0.054 0.000 2.080 224 R HA -0.187 4.151 4.340 -0.004 0.000 0.236 224 R C 2.181 178.417 176.300 -0.108 0.000 1.137 224 R CA 2.448 58.515 56.100 -0.056 0.000 0.943 224 R CB -0.749 29.498 30.300 -0.089 0.000 0.846 224 R HN 0.566 nan 8.270 nan 0.000 0.431 225 T N -0.864 113.620 114.554 -0.117 0.000 2.706 225 T HA -0.062 4.285 4.350 -0.004 0.000 0.255 225 T C 2.065 176.689 174.700 -0.126 0.000 1.048 225 T CA 0.683 62.719 62.100 -0.106 0.000 1.153 225 T CB -0.431 68.383 68.868 -0.090 0.000 0.865 225 T HN 0.083 nan 8.240 nan 0.000 0.414 226 L N 0.941 122.081 121.223 -0.138 0.000 1.973 226 L HA 0.256 4.594 4.340 -0.004 0.000 0.208 226 L C 2.703 179.447 176.870 -0.211 0.000 1.073 226 L CA 1.590 56.343 54.840 -0.145 0.000 0.746 226 L CB -0.775 41.212 42.059 -0.119 0.000 0.891 226 L HN 0.272 nan 8.230 nan 0.000 0.433 227 L N -1.759 119.262 121.223 -0.337 0.000 2.307 227 L HA 0.005 4.343 4.340 -0.004 0.000 0.211 227 L C 1.816 178.349 176.870 -0.562 0.000 1.099 227 L CA 0.146 54.702 54.840 -0.473 0.000 0.816 227 L CB -0.245 41.437 42.059 -0.630 0.000 0.952 227 L HN 0.308 nan 8.230 nan 0.000 0.455 228 E N 0.663 120.516 120.200 -0.577 0.000 4.347 228 E HA 0.005 4.353 4.350 -0.004 0.000 0.570 228 E C 0.339 176.851 176.600 -0.147 0.000 0.612 228 E CA -0.228 55.962 56.400 -0.350 0.000 3.726 228 E CB 0.372 29.996 29.700 -0.127 0.000 2.281 228 E HN -0.047 nan 8.360 nan 0.000 0.382 229 K N 0.000 120.376 120.400 -0.040 0.000 2.780 229 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 229 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 229 K CB 0.000 32.473 32.500 -0.046 0.000 1.064 229 K HN 0.000 nan 8.250 nan 0.000 0.543