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 3a17_1_H DATA FIRST_RESID -8 DATA SEQUENCE SGLVPRGSHM ESAIGEHLQC PRTLTRRVPD TYTPPFPMWV GRADDALQQV DATA SEQUENCE VMGYLGVQFR DEDQRPAALQ AMRDIVAGFD LPDGPAHHDL THHIDNQGYE DATA SEQUENCE NLIVVGYWKD VSSQHRWSTS TPIASWWESE DRLSDGLGFF REIVAPRAEQ DATA SEQUENCE FETLYAFQED LPGVGAVMDG ISGEINEHGY WGSMRERFPI SQTDWMQASG DATA SEQUENCE ELRVIAGDPA VGGRVVVRGH DNIALIRSGQ DWADAEADER SLYLDEILPT DATA SEQUENCE LQSGMDFLRD NGPAVGCYSN RFVRNIDIDG NFLDLSYNIG HWASLDQLER DATA SEQUENCE WSESHPTHLR IFTTFFRVAA GLSKLRLYHE VSVFDAADQL YEYINCHPGT DATA SEQUENCE GMLRDAVTI 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 -8 S HA 0.000 nan 4.470 nan 0.000 0.327 -8 S C 0.000 174.528 174.600 -0.119 0.000 1.055 -8 S CA 0.000 58.162 58.200 -0.063 0.000 1.107 -8 S CB 0.000 63.187 63.200 -0.022 0.000 0.593 -7 G N 1.623 110.377 108.800 -0.076 0.000 3.055 -7 G HA2 0.085 4.044 3.960 -0.001 0.000 0.685 -7 G HA3 0.085 4.044 3.960 -0.001 0.000 0.685 -7 G C -0.057 174.814 174.900 -0.047 0.000 1.212 -7 G CA -0.333 44.721 45.100 -0.077 0.000 0.822 -7 G HN 0.357 nan 8.290 nan 0.000 0.610 -6 L N 1.488 122.692 121.223 -0.032 0.000 2.021 -6 L HA 0.033 4.372 4.340 -0.001 0.000 0.215 -6 L C 1.538 178.404 176.870 -0.006 0.000 1.074 -6 L CA 2.536 57.367 54.840 -0.014 0.000 0.760 -6 L CB -0.087 41.966 42.059 -0.011 0.000 0.889 -6 L HN 0.826 nan 8.230 nan 0.000 0.433 -5 V N 0.855 120.761 119.914 -0.014 0.000 2.284 -5 V HA 0.335 4.455 4.120 -0.001 0.000 0.274 -5 V C -2.089 173.996 176.094 -0.015 0.000 1.023 -5 V CA -1.605 60.692 62.300 -0.004 0.000 0.808 -5 V CB 0.423 32.246 31.823 -0.001 0.000 1.035 -5 V HN 0.162 nan 8.190 nan 0.000 0.445 -4 P HA 0.405 nan 4.420 nan 0.000 0.266 -4 P C -0.356 176.959 177.300 0.024 0.000 1.195 -4 P CA -0.166 62.942 63.100 0.014 0.000 0.768 -4 P CB 0.625 32.357 31.700 0.054 0.000 0.838 -3 R N 0.911 121.443 120.500 0.054 0.000 2.707 -3 R HA 0.596 4.935 4.340 -0.001 0.000 0.272 -3 R C 0.607 176.955 176.300 0.080 0.000 1.011 -3 R CA 0.462 56.580 56.100 0.031 0.000 0.893 -3 R CB 1.463 31.761 30.300 -0.003 0.000 1.233 -3 R HN 0.662 nan 8.270 nan 0.000 0.464 -2 G N 1.007 109.813 108.800 0.010 0.000 2.596 -2 G HA2 -0.411 3.548 3.960 -0.001 0.000 0.304 -2 G HA3 -0.411 3.548 3.960 -0.001 0.000 0.304 -2 G C 0.791 175.696 174.900 0.008 0.000 1.189 -2 G CA 0.926 46.030 45.100 0.007 0.000 0.986 -2 G HN 1.062 nan 8.290 nan 0.000 0.548 -1 S N -0.277 115.400 115.700 -0.038 0.000 2.515 -1 S HA 0.029 4.498 4.470 -0.001 0.000 0.231 -1 S C 1.717 176.210 174.600 -0.179 0.000 0.987 -1 S CA 1.813 59.941 58.200 -0.120 0.000 0.936 -1 S CB -0.304 62.788 63.200 -0.180 0.000 0.766 -1 S HN 0.792 nan 8.310 nan 0.000 0.528 0 H N 0.231 119.296 119.070 -0.008 0.000 2.535 0 H HA 0.370 4.926 4.556 -0.001 0.000 0.273 0 H C 0.905 176.232 175.328 -0.002 0.000 0.983 0 H CA 0.353 56.398 56.048 -0.005 0.000 1.238 0 H CB -0.111 29.647 29.762 -0.007 0.000 1.412 0 H HN 0.341 nan 8.280 nan 0.000 0.562 1 M N 1.181 120.836 119.600 0.092 0.000 2.250 1 M HA -0.033 4.447 4.480 -0.001 0.000 0.325 1 M C 0.424 176.749 176.300 0.041 0.000 1.084 1 M CA 0.530 55.862 55.300 0.054 0.000 1.161 1 M CB 0.662 33.275 32.600 0.022 0.000 1.481 1 M HN 0.310 nan 8.290 nan 0.000 0.449 2 E N 0.623 120.847 120.200 0.041 0.000 2.408 2 E HA 0.070 4.419 4.350 -0.001 0.000 0.259 2 E C -0.661 175.954 176.600 0.024 0.000 1.110 2 E CA -0.062 56.361 56.400 0.037 0.000 0.929 2 E CB 0.886 30.617 29.700 0.053 0.000 0.971 2 E HN 0.480 nan 8.360 nan 0.000 0.438 3 S N 0.061 115.769 115.700 0.013 0.000 2.565 3 S HA 0.392 4.862 4.470 -0.001 0.000 0.290 3 S C 0.724 175.319 174.600 -0.007 0.000 1.150 3 S CA -0.092 58.108 58.200 0.000 0.000 1.058 3 S CB 1.511 64.701 63.200 -0.016 0.000 1.032 3 S HN 0.561 nan 8.310 nan 0.000 0.510 4 A N 4.364 127.174 122.820 -0.016 0.000 2.024 4 A HA 0.112 4.431 4.320 -0.001 0.000 0.220 4 A C 0.793 178.333 177.584 -0.072 0.000 1.164 4 A CA 0.950 52.964 52.037 -0.038 0.000 0.643 4 A CB -0.766 18.202 19.000 -0.053 0.000 0.806 4 A HN 0.812 nan 8.150 nan 0.000 0.451 5 I N 1.037 121.561 120.570 -0.076 0.000 2.396 5 I HA 0.263 4.433 4.170 -0.001 0.000 0.289 5 I C 1.208 177.254 176.117 -0.119 0.000 1.056 5 I CA -0.408 60.825 61.300 -0.112 0.000 1.365 5 I CB 0.672 38.611 38.000 -0.100 0.000 1.407 5 I HN 0.220 nan 8.210 nan 0.000 0.509 6 G N 4.266 112.964 108.800 -0.171 0.000 2.474 6 G HA2 -0.076 3.883 3.960 -0.001 0.000 0.233 6 G HA3 -0.076 3.883 3.960 -0.001 0.000 0.233 6 G C 0.719 175.488 174.900 -0.219 0.000 1.278 6 G CA -0.211 44.775 45.100 -0.189 0.000 0.861 6 G HN 0.865 nan 8.290 nan 0.000 0.567 7 E N 0.496 120.643 120.200 -0.088 0.000 2.058 7 E HA -0.261 4.088 4.350 -0.001 0.000 0.194 7 E C 2.069 178.645 176.600 -0.041 0.000 0.997 7 E CA 1.918 58.299 56.400 -0.031 0.000 0.801 7 E CB -0.093 29.631 29.700 0.039 0.000 0.746 7 E HN 0.889 nan 8.360 nan 0.000 0.450 8 H N -1.188 117.877 119.070 -0.009 0.000 2.545 8 H HA 0.027 4.582 4.556 -0.001 0.000 0.282 8 H C 1.503 176.826 175.328 -0.010 0.000 1.020 8 H CA 0.868 56.912 56.048 -0.006 0.000 1.243 8 H CB -0.077 29.684 29.762 -0.001 0.000 1.377 8 H HN 0.184 nan 8.280 nan 0.000 0.581 9 L N 0.150 121.111 121.223 -0.437 0.000 2.640 9 L HA 0.168 4.507 4.340 -0.001 0.000 0.230 9 L C 0.327 177.106 176.870 -0.153 0.000 1.123 9 L CA -0.098 54.566 54.840 -0.293 0.000 0.900 9 L CB 0.147 41.968 42.059 -0.396 0.000 1.146 9 L HN 0.288 nan 8.230 nan 0.000 0.484 10 Q N 0.404 120.131 119.800 -0.121 0.000 2.327 10 Q HA 0.340 4.679 4.340 -0.001 0.000 0.254 10 Q C -0.389 175.581 176.000 -0.050 0.000 0.952 10 Q CA -0.190 55.567 55.803 -0.077 0.000 0.884 10 Q CB 1.812 30.513 28.738 -0.062 0.000 1.224 10 Q HN 0.389 nan 8.270 nan 0.000 0.422 11 C N -0.457 118.816 119.300 -0.045 0.000 3.340 11 C HA 0.712 5.171 4.460 -0.001 0.000 0.333 11 C C -2.758 172.211 174.990 -0.035 0.000 1.464 11 C CA -2.225 56.773 59.018 -0.033 0.000 1.337 11 C CB 0.236 27.958 27.740 -0.030 0.000 1.740 11 C HN 0.593 nan 8.230 nan 0.000 0.450 12 P HA 0.308 nan 4.420 nan 0.000 0.266 12 P C -0.431 176.843 177.300 -0.042 0.000 1.215 12 P CA 0.409 63.490 63.100 -0.032 0.000 0.763 12 P CB 0.240 31.926 31.700 -0.024 0.000 0.806 13 R N 1.509 121.979 120.500 -0.050 0.000 2.491 13 R HA 0.163 4.502 4.340 -0.001 0.000 0.283 13 R C 1.313 177.573 176.300 -0.067 0.000 1.072 13 R CA 0.371 56.431 56.100 -0.067 0.000 1.048 13 R CB 0.329 30.586 30.300 -0.072 0.000 0.983 13 R HN 0.545 nan 8.270 nan 0.000 0.450 14 T N -0.516 113.985 114.554 -0.087 0.000 3.000 14 T HA 0.196 4.545 4.350 -0.001 0.000 0.248 14 T C 0.731 175.358 174.700 -0.121 0.000 1.034 14 T CA -0.033 62.018 62.100 -0.082 0.000 1.060 14 T CB 0.354 69.181 68.868 -0.068 0.000 0.983 14 T HN 0.252 nan 8.240 nan 0.000 0.482 15 L N 3.404 124.510 121.223 -0.195 0.000 2.296 15 L HA 0.531 4.870 4.340 -0.001 0.000 0.286 15 L C 0.417 177.171 176.870 -0.193 0.000 1.023 15 L CA -0.978 53.696 54.840 -0.277 0.000 0.812 15 L CB 1.755 43.469 42.059 -0.574 0.000 1.223 15 L HN 0.253 nan 8.230 nan 0.000 0.421 16 T N -0.005 114.469 114.554 -0.133 0.000 2.881 16 T HA 0.496 4.845 4.350 -0.001 0.000 0.278 16 T C 0.404 175.057 174.700 -0.078 0.000 0.982 16 T CA -0.875 61.172 62.100 -0.088 0.000 0.989 16 T CB 1.263 70.097 68.868 -0.055 0.000 1.058 16 T HN 0.454 nan 8.240 nan 0.000 0.529 17 R N -0.011 120.454 120.500 -0.059 0.000 2.738 17 R HA 0.322 4.662 4.340 -0.001 0.000 0.275 17 R C 1.629 177.897 176.300 -0.053 0.000 1.121 17 R CA -0.583 55.492 56.100 -0.043 0.000 1.207 17 R CB 0.358 30.629 30.300 -0.047 0.000 1.141 17 R HN 0.827 nan 8.270 nan 0.000 0.571 18 R N -0.680 119.781 120.500 -0.065 0.000 2.393 18 R HA 0.134 4.473 4.340 -0.001 0.000 0.244 18 R C 0.021 176.187 176.300 -0.223 0.000 0.920 18 R CA -0.131 55.913 56.100 -0.094 0.000 1.076 18 R CB 0.114 30.401 30.300 -0.022 0.000 1.119 18 R HN 0.323 nan 8.270 nan 0.000 0.524 19 V N -2.035 117.690 119.914 -0.316 0.000 2.823 19 V HA 0.647 4.766 4.120 -0.001 0.000 0.312 19 V C -2.636 173.349 176.094 -0.182 0.000 1.072 19 V CA -2.921 59.164 62.300 -0.358 0.000 0.937 19 V CB 1.911 33.269 31.823 -0.775 0.000 1.013 19 V HN -0.046 nan 8.190 nan 0.000 0.430 20 P HA 0.216 nan 4.420 nan 0.000 0.271 20 P C -0.010 177.278 177.300 -0.020 0.000 1.233 20 P CA 0.025 63.097 63.100 -0.048 0.000 0.789 20 P CB 0.673 32.358 31.700 -0.025 0.000 0.951 21 D N -0.101 120.288 120.400 -0.019 0.000 2.310 21 D HA -0.096 4.543 4.640 -0.001 0.000 0.212 21 D C 1.659 177.963 176.300 0.008 0.000 0.965 21 D CA 1.517 55.511 54.000 -0.010 0.000 0.879 21 D CB -0.297 40.482 40.800 -0.035 0.000 0.921 21 D HN 0.537 nan 8.370 nan 0.000 0.510 22 T N -2.200 112.359 114.554 0.008 0.000 3.113 22 T HA -0.124 4.225 4.350 -0.001 0.000 0.256 22 T C 0.964 175.666 174.700 0.005 0.000 1.131 22 T CA -0.458 61.643 62.100 0.002 0.000 1.074 22 T CB -0.617 68.246 68.868 -0.008 0.000 0.944 22 T HN 0.049 nan 8.240 nan 0.000 0.516 23 Y N 4.005 124.250 120.300 -0.092 0.000 2.903 23 Y HA 0.241 4.790 4.550 -0.001 0.000 0.338 23 Y C 0.085 175.922 175.900 -0.105 0.000 1.265 23 Y CA 0.197 58.226 58.100 -0.118 0.000 1.532 23 Y CB 0.247 38.607 38.460 -0.168 0.000 1.293 23 Y HN 0.299 nan 8.280 nan 0.000 0.609 24 T N 7.223 121.184 114.554 -0.989 0.000 2.841 24 T HA 0.451 4.800 4.350 -0.001 0.000 0.285 24 T C -2.958 171.006 174.700 -1.226 0.000 0.991 24 T CA -2.061 59.525 62.100 -0.857 0.000 0.966 24 T CB 1.606 70.227 68.868 -0.411 0.000 0.962 24 T HN 0.482 nan 8.240 nan 0.000 0.438 25 P HA 0.218 nan 4.420 nan 0.000 0.271 25 P C -1.795 175.168 177.300 -0.561 0.000 1.216 25 P CA -1.309 61.340 63.100 -0.752 0.000 0.776 25 P CB 0.482 31.712 31.700 -0.783 0.000 0.881 26 P HA 0.035 nan 4.420 nan 0.000 0.233 26 P C -0.205 176.945 177.300 -0.250 0.000 1.167 26 P CA 0.910 63.790 63.100 -0.367 0.000 0.770 26 P CB -0.048 31.479 31.700 -0.288 0.000 0.837 27 F N -2.194 117.676 119.950 -0.134 0.000 2.668 27 F HA 0.714 5.240 4.527 -0.001 0.000 0.309 27 F C -3.262 172.486 175.800 -0.088 0.000 1.117 27 F CA -3.638 54.293 58.000 -0.114 0.000 0.951 27 F CB 0.020 38.931 39.000 -0.148 0.000 1.323 27 F HN -0.401 nan 8.300 nan 0.000 0.451 28 P HA 0.346 nan 4.420 nan 0.000 0.279 28 P C -0.988 175.883 177.300 -0.715 0.000 1.239 28 P CA -0.068 62.806 63.100 -0.376 0.000 0.789 28 P CB 1.361 32.769 31.700 -0.486 0.000 0.933 29 M N 1.727 120.730 119.600 -0.996 0.000 2.631 29 M HA 0.503 4.982 4.480 -0.001 0.000 0.288 29 M C -0.677 175.060 176.300 -0.939 0.000 1.260 29 M CA -0.330 54.367 55.300 -1.005 0.000 0.842 29 M CB 2.369 34.331 32.600 -1.063 0.000 1.743 29 M HN 0.446 nan 8.290 nan 0.000 0.461 30 W N 0.911 122.150 121.300 -0.102 0.000 2.975 30 W HA 0.761 5.420 4.660 -0.001 0.000 0.342 30 W C -0.773 175.763 176.519 0.029 0.000 1.168 30 W CA -0.810 56.518 57.345 -0.028 0.000 1.141 30 W CB 1.493 30.937 29.460 -0.027 0.000 1.445 30 W HN 0.541 nan 8.180 nan 0.000 0.560 31 V N -0.940 119.144 119.914 0.284 0.000 3.040 31 V HA 0.910 5.029 4.120 -0.001 0.000 0.312 31 V C 0.045 176.275 176.094 0.227 0.000 1.115 31 V CA -0.923 61.522 62.300 0.242 0.000 0.998 31 V CB 1.061 32.928 31.823 0.074 0.000 1.042 31 V HN 0.653 nan 8.190 nan 0.000 0.433 32 G N 2.275 111.246 108.800 0.284 0.000 2.380 32 G HA2 0.458 4.417 3.960 -0.001 0.000 0.242 32 G HA3 0.458 4.417 3.960 -0.001 0.000 0.242 32 G C -0.173 174.777 174.900 0.084 0.000 1.298 32 G CA -0.360 44.830 45.100 0.150 0.000 0.878 32 G HN 0.721 nan 8.290 nan 0.000 0.542 33 R N 0.324 120.853 120.500 0.048 0.000 2.589 33 R HA 0.775 5.114 4.340 -0.001 0.000 0.293 33 R C -0.355 175.981 176.300 0.059 0.000 0.963 33 R CA -0.654 55.474 56.100 0.046 0.000 0.905 33 R CB 1.894 32.214 30.300 0.034 0.000 1.144 33 R HN 0.779 nan 8.270 nan 0.000 0.459 34 A N 1.787 124.662 122.820 0.092 0.000 2.566 34 A HA 0.408 4.728 4.320 -0.001 0.000 0.297 34 A C -1.019 176.662 177.584 0.162 0.000 1.059 34 A CA -0.929 51.172 52.037 0.108 0.000 0.691 34 A CB 1.243 20.323 19.000 0.134 0.000 1.282 34 A HN 0.708 nan 8.150 nan 0.000 0.401 35 D N 0.560 120.990 120.400 0.049 0.000 2.414 35 D HA 0.265 4.904 4.640 -0.001 0.000 0.259 35 D C 0.578 176.650 176.300 -0.381 0.000 1.269 35 D CA 0.296 54.227 54.000 -0.115 0.000 1.028 35 D CB 0.234 40.972 40.800 -0.103 0.000 1.093 35 D HN 0.485 nan 8.370 nan 0.000 0.545 36 D N -1.529 118.430 120.400 -0.735 0.000 2.378 36 D HA -0.040 4.600 4.640 -0.001 0.000 0.222 36 D C 1.668 177.858 176.300 -0.184 0.000 0.980 36 D CA 0.924 54.564 54.000 -0.600 0.000 0.907 36 D CB -0.514 39.992 40.800 -0.490 0.000 0.899 36 D HN 0.410 nan 8.370 nan 0.000 0.527 37 A N 0.280 123.028 122.820 -0.120 0.000 1.933 37 A HA 0.001 4.320 4.320 -0.001 0.000 0.218 37 A C 1.282 178.873 177.584 0.012 0.000 1.175 37 A CA 0.302 52.317 52.037 -0.037 0.000 0.628 37 A CB -0.653 18.333 19.000 -0.024 0.000 0.814 37 A HN 0.400 nan 8.150 nan 0.000 0.444 38 L N 0.096 121.338 121.223 0.033 0.000 2.315 38 L HA 0.187 4.527 4.340 -0.001 0.000 0.283 38 L C 0.773 177.722 176.870 0.132 0.000 1.089 38 L CA 0.034 54.935 54.840 0.102 0.000 0.833 38 L CB 0.900 43.045 42.059 0.143 0.000 1.170 38 L HN 0.428 nan 8.230 nan 0.000 0.442 39 Q N 2.700 122.581 119.800 0.135 0.000 2.404 39 Q HA 0.235 4.574 4.340 -0.001 0.000 0.262 39 Q C -0.392 175.713 176.000 0.174 0.000 0.846 39 Q CA 0.053 55.939 55.803 0.139 0.000 0.978 39 Q CB 1.022 29.818 28.738 0.095 0.000 1.156 39 Q HN 0.682 nan 8.270 nan 0.000 0.548 40 Q N 0.686 120.594 119.800 0.180 0.000 2.364 40 Q HA 0.369 4.708 4.340 -0.001 0.000 0.257 40 Q C -1.573 174.537 176.000 0.183 0.000 0.956 40 Q CA -0.555 55.366 55.803 0.197 0.000 0.924 40 Q CB 2.146 30.970 28.738 0.143 0.000 1.413 40 Q HN 0.093 nan 8.270 nan 0.000 0.418 41 V N 0.370 120.403 119.914 0.198 0.000 2.966 41 V HA 0.867 4.986 4.120 -0.001 0.000 0.317 41 V C -0.646 175.540 176.094 0.154 0.000 1.070 41 V CA -0.520 61.872 62.300 0.153 0.000 1.008 41 V CB 1.859 33.711 31.823 0.048 0.000 1.070 41 V HN 0.490 nan 8.190 nan 0.000 0.457 42 V N 3.883 123.917 119.914 0.200 0.000 2.444 42 V HA 0.484 4.603 4.120 -0.001 0.000 0.294 42 V C -0.127 176.118 176.094 0.250 0.000 1.022 42 V CA -0.352 62.056 62.300 0.180 0.000 0.850 42 V CB 1.434 33.287 31.823 0.050 0.000 0.992 42 V HN 0.943 nan 8.190 nan 0.000 0.426 43 M N 4.429 124.102 119.600 0.123 0.000 2.080 43 M HA 0.502 4.981 4.480 -0.001 0.000 0.350 43 M C 0.554 176.867 176.300 0.022 0.000 1.143 43 M CA -0.055 55.213 55.300 -0.053 0.000 1.064 43 M CB 1.291 33.936 32.600 0.074 0.000 1.429 43 M HN 0.706 nan 8.290 nan 0.000 0.418 44 G N 3.054 111.864 108.800 0.017 0.000 2.504 44 G HA2 0.472 4.431 3.960 -0.001 0.000 0.326 44 G HA3 0.472 4.431 3.960 -0.001 0.000 0.326 44 G C -1.309 173.606 174.900 0.026 0.000 1.073 44 G CA -0.273 44.910 45.100 0.139 0.000 1.030 44 G HN 0.566 nan 8.290 nan 0.000 0.448 45 Y N 2.616 122.995 120.300 0.132 0.000 2.477 45 Y HA 0.350 4.899 4.550 -0.001 0.000 0.349 45 Y C -0.059 175.972 175.900 0.218 0.000 0.977 45 Y CA -0.803 57.422 58.100 0.209 0.000 1.214 45 Y CB 1.329 39.977 38.460 0.313 0.000 1.124 45 Y HN 0.181 nan 8.280 nan 0.000 0.521 46 L N 3.530 124.908 121.223 0.257 0.000 2.296 46 L HA 0.677 5.016 4.340 -0.001 0.000 0.286 46 L C 0.510 177.347 176.870 -0.055 0.000 1.023 46 L CA -0.723 54.194 54.840 0.128 0.000 0.812 46 L CB 1.432 43.593 42.059 0.170 0.000 1.223 46 L HN 0.693 nan 8.230 nan 0.000 0.421 47 G N 2.444 110.948 108.800 -0.493 0.000 2.448 47 G HA2 0.686 4.645 3.960 -0.001 0.000 0.324 47 G HA3 0.686 4.645 3.960 -0.001 0.000 0.324 47 G C -1.498 173.144 174.900 -0.430 0.000 1.203 47 G CA -0.444 44.042 45.100 -1.022 0.000 0.954 47 G HN 0.292 nan 8.290 nan 0.000 0.480 48 V N 0.865 120.682 119.914 -0.161 0.000 2.588 48 V HA 0.543 4.663 4.120 -0.001 0.000 0.304 48 V C -0.262 175.900 176.094 0.112 0.000 1.042 48 V CA -0.737 61.551 62.300 -0.020 0.000 0.877 48 V CB 1.526 33.408 31.823 0.098 0.000 0.996 48 V HN 0.838 nan 8.190 nan 0.000 0.425 49 Q N 4.100 123.962 119.800 0.103 0.000 2.353 49 Q HA 0.789 5.128 4.340 -0.001 0.000 0.268 49 Q C -1.738 174.478 176.000 0.360 0.000 1.045 49 Q CA -0.581 55.375 55.803 0.255 0.000 0.811 49 Q CB 2.301 31.197 28.738 0.263 0.000 1.305 49 Q HN 0.750 nan 8.270 nan 0.000 0.447 50 F N 0.381 120.423 119.950 0.154 0.000 2.686 50 F HA 0.574 5.100 4.527 -0.001 0.000 0.311 50 F C -0.448 175.393 175.800 0.067 0.000 1.128 50 F CA -1.035 57.034 58.000 0.114 0.000 0.946 50 F CB 1.388 40.406 39.000 0.031 0.000 1.336 50 F HN 0.578 nan 8.300 nan 0.000 0.457 51 R N -0.538 119.948 120.500 -0.024 0.000 2.383 51 R HA 0.249 4.588 4.340 -0.001 0.000 0.205 51 R C -0.952 175.265 176.300 -0.138 0.000 0.875 51 R CA 0.027 55.906 56.100 -0.369 0.000 1.039 51 R CB 0.307 30.108 30.300 -0.832 0.000 1.267 51 R HN 0.762 nan 8.270 nan 0.000 0.635 52 D N 1.191 121.619 120.400 0.046 0.000 2.210 52 D HA 0.069 4.708 4.640 -0.001 0.000 0.249 52 D C 0.658 177.056 176.300 0.163 0.000 1.062 52 D CA -0.241 53.797 54.000 0.064 0.000 0.891 52 D CB 1.577 42.401 40.800 0.041 0.000 1.186 52 D HN -0.052 nan 8.370 nan 0.000 0.432 53 E N 0.986 121.246 120.200 0.100 0.000 2.130 53 E HA -0.193 4.156 4.350 -0.001 0.000 0.196 53 E C 0.858 177.505 176.600 0.080 0.000 0.998 53 E CA 1.212 57.678 56.400 0.109 0.000 0.806 53 E CB -0.061 29.674 29.700 0.058 0.000 0.738 53 E HN 0.585 nan 8.360 nan 0.000 0.459 54 D N -0.717 119.710 120.400 0.045 0.000 2.363 54 D HA -0.089 4.550 4.640 -0.001 0.000 0.226 54 D C 1.301 177.587 176.300 -0.024 0.000 1.020 54 D CA 0.359 54.364 54.000 0.007 0.000 0.892 54 D CB -0.224 40.579 40.800 0.004 0.000 0.900 54 D HN 0.139 nan 8.370 nan 0.000 0.531 55 Q N -0.558 119.228 119.800 -0.024 0.000 2.356 55 Q HA 0.156 4.495 4.340 -0.001 0.000 0.205 55 Q C 1.810 177.552 176.000 -0.431 0.000 0.901 55 Q CA -0.284 55.435 55.803 -0.140 0.000 0.938 55 Q CB 0.321 29.043 28.738 -0.027 0.000 1.081 55 Q HN 0.245 nan 8.270 nan 0.000 0.517 56 R N 1.253 121.525 120.500 -0.381 0.000 2.080 56 R HA -0.138 4.201 4.340 -0.001 0.000 0.236 56 R C -0.843 175.259 176.300 -0.329 0.000 1.137 56 R CA 1.646 57.456 56.100 -0.484 0.000 0.943 56 R CB -0.698 29.526 30.300 -0.127 0.000 0.846 56 R HN 0.136 nan 8.270 nan 0.000 0.431 57 P HA -0.072 nan 4.420 nan 0.000 0.217 57 P C 0.688 177.915 177.300 -0.121 0.000 1.150 57 P CA 1.820 64.845 63.100 -0.124 0.000 0.832 57 P CB -0.046 31.606 31.700 -0.079 0.000 0.787 58 A N -0.194 122.542 122.820 -0.141 0.000 1.969 58 A HA -0.013 4.307 4.320 -0.001 0.000 0.218 58 A C 2.271 179.787 177.584 -0.113 0.000 1.169 58 A CA 1.831 53.811 52.037 -0.095 0.000 0.635 58 A CB -1.439 17.513 19.000 -0.079 0.000 0.810 58 A HN 0.197 nan 8.150 nan 0.000 0.445 59 A N -0.256 122.393 122.820 -0.284 0.000 1.897 59 A HA 0.093 4.412 4.320 -0.001 0.000 0.215 59 A C 2.100 179.608 177.584 -0.127 0.000 1.181 59 A CA 1.214 53.078 52.037 -0.289 0.000 0.620 59 A CB -0.543 17.982 19.000 -0.793 0.000 0.821 59 A HN 0.430 nan 8.150 nan 0.000 0.443 60 L N -0.878 120.254 121.223 -0.152 0.000 2.131 60 L HA -0.214 4.126 4.340 -0.001 0.000 0.210 60 L C 2.813 179.660 176.870 -0.038 0.000 1.092 60 L CA 1.547 56.344 54.840 -0.071 0.000 0.759 60 L CB -0.344 41.665 42.059 -0.083 0.000 0.903 60 L HN 0.428 nan 8.230 nan 0.000 0.435 61 Q N 0.189 119.971 119.800 -0.030 0.000 2.083 61 Q HA -0.099 4.240 4.340 -0.001 0.000 0.198 61 Q C 2.249 178.275 176.000 0.044 0.000 0.969 61 Q CA 1.878 57.681 55.803 0.000 0.000 0.838 61 Q CB -0.264 28.479 28.738 0.008 0.000 0.900 61 Q HN 0.405 nan 8.270 nan 0.000 0.436 62 A N 0.348 123.239 122.820 0.117 0.000 1.978 62 A HA -0.194 4.125 4.320 -0.001 0.000 0.220 62 A C 2.139 179.806 177.584 0.138 0.000 1.170 62 A CA 1.727 53.923 52.037 0.266 0.000 0.636 62 A CB -0.680 18.610 19.000 0.484 0.000 0.810 62 A HN 0.586 nan 8.150 nan 0.000 0.448 63 M N -1.003 118.636 119.600 0.064 0.000 2.099 63 M HA -0.132 4.347 4.480 -0.001 0.000 0.262 63 M C 2.297 178.523 176.300 -0.123 0.000 1.067 63 M CA 1.530 56.819 55.300 -0.018 0.000 1.124 63 M CB -0.203 32.404 32.600 0.011 0.000 1.353 63 M HN 0.364 nan 8.290 nan 0.000 0.410 64 R N 0.363 120.807 120.500 -0.095 0.000 2.105 64 R HA -0.171 4.168 4.340 -0.001 0.000 0.239 64 R C 1.575 177.764 176.300 -0.186 0.000 1.135 64 R CA 1.776 57.800 56.100 -0.126 0.000 0.967 64 R CB -0.425 29.829 30.300 -0.077 0.000 0.861 64 R HN 0.516 nan 8.270 nan 0.000 0.442 65 D N 0.399 120.684 120.400 -0.192 0.000 2.103 65 D HA -0.099 4.540 4.640 -0.001 0.000 0.199 65 D C 1.921 177.934 176.300 -0.478 0.000 0.978 65 D CA 1.035 54.859 54.000 -0.293 0.000 0.829 65 D CB -0.193 40.449 40.800 -0.264 0.000 0.981 65 D HN 0.220 nan 8.370 nan 0.000 0.464 66 I N 0.603 120.844 120.570 -0.549 0.000 2.286 66 I HA -0.215 3.954 4.170 -0.001 0.000 0.248 66 I C 2.382 178.015 176.117 -0.807 0.000 1.115 66 I CA 0.608 61.539 61.300 -0.615 0.000 1.392 66 I CB -0.203 37.526 38.000 -0.451 0.000 1.065 66 I HN -0.117 nan 8.210 nan 0.000 0.418 67 V N 1.025 120.495 119.914 -0.739 0.000 2.358 67 V HA -0.229 3.890 4.120 -0.001 0.000 0.246 67 V C 2.749 178.548 176.094 -0.493 0.000 1.047 67 V CA 1.841 63.628 62.300 -0.854 0.000 1.035 67 V CB -0.885 30.630 31.823 -0.514 0.000 0.658 67 V HN 0.484 nan 8.190 nan 0.000 0.452 68 A N 0.696 123.331 122.820 -0.308 0.000 1.933 68 A HA -0.111 4.209 4.320 -0.001 0.000 0.218 68 A C 2.378 179.917 177.584 -0.076 0.000 1.175 68 A CA 1.818 53.761 52.037 -0.157 0.000 0.628 68 A CB -1.166 17.752 19.000 -0.137 0.000 0.814 68 A HN 0.545 nan 8.150 nan 0.000 0.444 69 G N -1.627 107.110 108.800 -0.106 0.000 2.501 69 G HA2 -0.129 3.830 3.960 -0.001 0.000 0.220 69 G HA3 -0.129 3.830 3.960 -0.001 0.000 0.220 69 G C 1.096 176.316 174.900 0.533 0.000 1.114 69 G CA 0.832 46.007 45.100 0.125 0.000 0.757 69 G HN 0.409 nan 8.290 nan 0.000 0.559 70 F N 1.130 121.132 119.950 0.087 0.000 2.558 70 F HA 0.123 4.650 4.527 -0.001 0.000 0.298 70 F C 1.880 177.680 175.800 0.000 0.000 1.119 70 F CA -0.298 57.687 58.000 -0.024 0.000 1.451 70 F CB -0.152 38.675 39.000 -0.287 0.000 1.091 70 F HN 0.120 nan 8.300 nan 0.000 0.563 71 D N 0.403 120.920 120.400 0.194 0.000 2.312 71 D HA -0.020 4.619 4.640 -0.001 0.000 0.211 71 D C 1.171 177.549 176.300 0.131 0.000 0.964 71 D CA 0.452 54.523 54.000 0.117 0.000 0.877 71 D CB 0.135 40.973 40.800 0.063 0.000 0.924 71 D HN 0.153 nan 8.370 nan 0.000 0.515 72 L N 1.849 123.190 121.223 0.197 0.000 2.476 72 L HA 0.142 4.481 4.340 -0.001 0.000 0.264 72 L C -1.748 175.250 176.870 0.212 0.000 1.224 72 L CA -1.541 53.413 54.840 0.189 0.000 0.821 72 L CB -0.438 41.742 42.059 0.203 0.000 1.101 72 L HN -0.136 nan 8.230 nan 0.000 0.488 73 P HA -0.051 nan 4.420 nan 0.000 0.266 73 P C -0.521 176.927 177.300 0.247 0.000 1.195 73 P CA 0.176 63.371 63.100 0.157 0.000 0.768 73 P CB 0.392 32.156 31.700 0.107 0.000 0.838 74 D N -0.551 119.971 120.400 0.203 0.000 2.945 74 D HA -0.120 4.519 4.640 -0.001 0.000 0.225 74 D C 0.880 177.368 176.300 0.314 0.000 1.158 74 D CA 1.492 55.639 54.000 0.245 0.000 0.805 74 D CB -1.443 39.503 40.800 0.243 0.000 1.098 74 D HN 0.636 nan 8.370 nan 0.000 0.426 75 G N 0.612 109.518 108.800 0.177 0.000 2.634 75 G HA2 0.418 4.377 3.960 -0.001 0.000 0.255 75 G HA3 0.418 4.377 3.960 -0.001 0.000 0.255 75 G C -2.180 172.473 174.900 -0.412 0.000 1.205 75 G CA -0.685 44.342 45.100 -0.122 0.000 0.884 75 G HN -0.005 nan 8.290 nan 0.000 0.549 76 P HA 0.196 nan 4.420 nan 0.000 0.271 76 P C 0.501 177.336 177.300 -0.774 0.000 1.218 76 P CA 0.139 62.205 63.100 -1.722 0.000 0.780 76 P CB 1.438 31.718 31.700 -2.366 0.000 0.901 77 A N 2.041 124.541 122.820 -0.532 0.000 2.067 77 A HA -0.096 4.223 4.320 -0.001 0.000 0.219 77 A C 0.840 178.351 177.584 -0.122 0.000 1.158 77 A CA 1.511 53.412 52.037 -0.228 0.000 0.661 77 A CB -0.966 17.954 19.000 -0.133 0.000 0.801 77 A HN 0.787 nan 8.150 nan 0.000 0.452 78 H N -1.340 117.554 119.070 -0.293 0.000 3.046 78 H HA 0.562 5.118 4.556 -0.001 0.000 0.361 78 H C -0.897 174.345 175.328 -0.143 0.000 1.235 78 H CA -0.525 55.407 56.048 -0.193 0.000 1.146 78 H CB 1.089 30.756 29.762 -0.159 0.000 1.859 78 H HN 0.387 nan 8.280 nan 0.000 0.548 79 H N 1.347 119.981 119.070 -0.727 0.000 3.017 79 H HA 0.533 5.088 4.556 -0.001 0.000 0.346 79 H C -1.834 173.272 175.328 -0.371 0.000 1.286 79 H CA -0.836 54.975 56.048 -0.396 0.000 1.120 79 H CB 2.370 32.067 29.762 -0.108 0.000 1.860 79 H HN 0.740 nan 8.280 nan 0.000 0.542 80 D N 1.087 121.508 120.400 0.035 0.000 2.654 80 D HA 0.449 5.088 4.640 -0.001 0.000 0.231 80 D C -1.193 175.253 176.300 0.244 0.000 1.239 80 D CA -0.814 53.248 54.000 0.105 0.000 0.790 80 D CB 1.751 42.621 40.800 0.116 0.000 1.480 80 D HN 0.580 nan 8.370 nan 0.000 0.442 81 L N 0.130 121.489 121.223 0.227 0.000 2.334 81 L HA 0.872 5.211 4.340 -0.001 0.000 0.276 81 L C -0.030 176.982 176.870 0.238 0.000 1.014 81 L CA -0.828 54.142 54.840 0.216 0.000 0.815 81 L CB 1.850 44.002 42.059 0.155 0.000 1.268 81 L HN 0.738 nan 8.230 nan 0.000 0.428 82 T N -2.831 111.877 114.554 0.257 0.000 2.883 82 T HA 0.470 4.819 4.350 -0.001 0.000 0.296 82 T C -1.092 173.808 174.700 0.335 0.000 1.117 82 T CA -0.725 61.532 62.100 0.262 0.000 1.006 82 T CB 2.188 71.150 68.868 0.158 0.000 1.191 82 T HN 0.733 nan 8.240 nan 0.000 0.508 83 H N 1.338 120.573 119.070 0.276 0.000 2.637 83 H HA 0.531 5.086 4.556 -0.001 0.000 0.363 83 H C -1.296 174.237 175.328 0.343 0.000 1.131 83 H CA -0.476 55.760 56.048 0.313 0.000 1.183 83 H CB 1.899 31.867 29.762 0.343 0.000 1.637 83 H HN 1.054 nan 8.280 nan 0.000 0.531 84 H N 4.060 122.787 119.070 -0.571 0.000 3.079 84 H HA 0.276 4.832 4.556 -0.001 0.000 0.356 84 H C -1.516 173.563 175.328 -0.415 0.000 1.221 84 H CA -0.836 54.975 56.048 -0.395 0.000 1.185 84 H CB 0.936 30.633 29.762 -0.109 0.000 1.882 84 H HN 0.487 nan 8.280 nan 0.000 0.543 85 I N 3.124 123.543 120.570 -0.252 0.000 2.315 85 I HA 0.116 4.286 4.170 -0.001 0.000 0.291 85 I C 0.025 176.133 176.117 -0.016 0.000 1.006 85 I CA -0.639 60.555 61.300 -0.176 0.000 1.265 85 I CB 1.134 39.115 38.000 -0.032 0.000 1.387 85 I HN 0.571 nan 8.210 nan 0.000 0.475 86 D N 4.402 124.786 120.400 -0.027 0.000 2.433 86 D HA -0.001 4.638 4.640 -0.001 0.000 0.255 86 D C 0.845 177.185 176.300 0.066 0.000 1.226 86 D CA -0.588 53.471 54.000 0.100 0.000 1.015 86 D CB 0.342 41.225 40.800 0.139 0.000 1.091 86 D HN 0.563 nan 8.370 nan 0.000 0.527 87 N N -0.611 118.122 118.700 0.056 0.000 2.571 87 N HA -0.161 4.579 4.740 -0.001 0.000 0.189 87 N C 0.594 176.100 175.510 -0.008 0.000 1.154 87 N CA 0.687 53.749 53.050 0.020 0.000 0.907 87 N CB -0.235 38.254 38.487 0.004 0.000 0.977 87 N HN 0.347 nan 8.380 nan 0.000 0.449 88 Q N -0.729 119.059 119.800 -0.020 0.000 2.282 88 Q HA 0.238 4.578 4.340 -0.001 0.000 0.206 88 Q C 0.901 176.926 176.000 0.043 0.000 0.878 88 Q CA 0.476 56.254 55.803 -0.043 0.000 0.944 88 Q CB 0.238 28.797 28.738 -0.297 0.000 1.100 88 Q HN 0.579 nan 8.270 nan 0.000 0.509 89 G N 0.503 109.315 108.800 0.019 0.000 2.179 89 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.260 89 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.260 89 G C -0.209 174.630 174.900 -0.101 0.000 0.977 89 G CA 0.006 45.079 45.100 -0.046 0.000 0.641 89 G HN 0.307 nan 8.290 nan 0.000 0.533 90 Y N 1.882 122.092 120.300 -0.149 0.000 2.359 90 Y HA 0.449 4.998 4.550 -0.001 0.000 0.330 90 Y C 1.144 176.876 175.900 -0.279 0.000 1.143 90 Y CA -0.264 57.738 58.100 -0.164 0.000 1.318 90 Y CB 0.607 39.055 38.460 -0.020 0.000 1.234 90 Y HN 0.231 nan 8.280 nan 0.000 0.522 91 E N 3.376 123.348 120.200 -0.379 0.000 2.283 91 E HA 0.220 4.569 4.350 -0.001 0.000 0.278 91 E C -0.817 175.513 176.600 -0.449 0.000 1.027 91 E CA -0.562 55.481 56.400 -0.595 0.000 0.843 91 E CB 0.748 29.811 29.700 -1.062 0.000 1.062 91 E HN 0.587 nan 8.360 nan 0.000 0.401 92 N N 3.169 121.624 118.700 -0.408 0.000 2.399 92 N HA 0.292 5.032 4.740 -0.001 0.000 0.284 92 N C -1.002 174.555 175.510 0.078 0.000 1.025 92 N CA -0.437 52.550 53.050 -0.105 0.000 0.885 92 N CB 1.776 40.183 38.487 -0.133 0.000 1.339 92 N HN 0.231 nan 8.380 nan 0.000 0.487 93 L N 3.632 125.004 121.223 0.247 0.000 2.265 93 L HA 0.574 4.913 4.340 -0.001 0.000 0.289 93 L C -0.201 176.803 176.870 0.224 0.000 1.033 93 L CA -0.498 54.508 54.840 0.276 0.000 0.814 93 L CB 0.900 43.125 42.059 0.278 0.000 1.203 93 L HN 0.350 nan 8.230 nan 0.000 0.423 94 I N 3.942 124.680 120.570 0.280 0.000 2.406 94 I HA 0.381 4.550 4.170 -0.001 0.000 0.290 94 I C -0.422 175.845 176.117 0.250 0.000 0.999 94 I CA -0.815 60.657 61.300 0.287 0.000 1.124 94 I CB 2.179 40.457 38.000 0.463 0.000 1.289 94 I HN 0.193 nan 8.210 nan 0.000 0.441 95 V N 6.812 126.835 119.914 0.181 0.000 2.427 95 V HA 0.386 4.505 4.120 -0.001 0.000 0.286 95 V C -0.157 176.025 176.094 0.145 0.000 1.034 95 V CA -0.761 61.631 62.300 0.153 0.000 0.893 95 V CB 2.028 33.871 31.823 0.035 0.000 0.982 95 V HN 0.499 nan 8.190 nan 0.000 0.452 96 V N 4.642 124.598 119.914 0.069 0.000 2.448 96 V HA 0.912 5.031 4.120 -0.001 0.000 0.295 96 V C 0.367 176.279 176.094 -0.304 0.000 1.025 96 V CA 0.126 62.270 62.300 -0.260 0.000 0.859 96 V CB 1.433 32.902 31.823 -0.591 0.000 0.988 96 V HN 0.985 nan 8.190 nan 0.000 0.431 97 G N 5.291 113.784 108.800 -0.511 0.000 2.416 97 G HA2 0.623 4.582 3.960 -0.001 0.000 0.329 97 G HA3 0.623 4.582 3.960 -0.001 0.000 0.329 97 G C -1.768 172.534 174.900 -0.997 0.000 1.173 97 G CA -0.459 44.096 45.100 -0.910 0.000 0.929 97 G HN 0.674 nan 8.290 nan 0.000 0.475 98 Y N 0.563 120.432 120.300 -0.718 0.000 2.352 98 Y HA 0.480 5.029 4.550 -0.001 0.000 0.339 98 Y C -0.071 175.504 175.900 -0.542 0.000 0.992 98 Y CA -0.812 57.042 58.100 -0.409 0.000 1.100 98 Y CB 1.724 40.057 38.460 -0.213 0.000 1.192 98 Y HN 0.413 nan 8.280 nan 0.000 0.458 99 W N 2.955 124.225 121.300 -0.050 0.000 2.627 99 W HA 0.339 4.998 4.660 -0.001 0.000 0.339 99 W C 0.532 177.041 176.519 -0.016 0.000 1.058 99 W CA -0.928 56.369 57.345 -0.079 0.000 1.223 99 W CB 2.067 31.452 29.460 -0.126 0.000 1.389 99 W HN 0.596 nan 8.180 nan 0.000 0.541 100 K N 0.317 120.832 120.400 0.192 0.000 2.365 100 K HA -0.060 4.259 4.320 -0.001 0.000 0.197 100 K C 0.373 177.057 176.600 0.140 0.000 1.042 100 K CA 0.922 57.286 56.287 0.130 0.000 0.987 100 K CB 0.331 32.878 32.500 0.079 0.000 0.779 100 K HN 0.418 nan 8.250 nan 0.000 0.484 101 D N -1.918 118.577 120.400 0.159 0.000 2.583 101 D HA 0.022 4.661 4.640 -0.001 0.000 0.248 101 D C 0.703 177.046 176.300 0.072 0.000 1.209 101 D CA -0.531 53.535 54.000 0.110 0.000 0.848 101 D CB 1.610 42.459 40.800 0.082 0.000 1.431 101 D HN -0.307 nan 8.370 nan 0.000 0.436 102 V N 1.433 121.370 119.914 0.038 0.000 2.307 102 V HA -0.226 3.893 4.120 -0.001 0.000 0.245 102 V C 2.710 178.778 176.094 -0.044 0.000 1.045 102 V CA 2.756 65.046 62.300 -0.017 0.000 1.024 102 V CB -0.789 31.029 31.823 -0.009 0.000 0.651 102 V HN 0.793 nan 8.190 nan 0.000 0.449 103 S N 0.865 116.560 115.700 -0.008 0.000 2.402 103 S HA -0.187 4.282 4.470 -0.001 0.000 0.229 103 S C 2.128 176.746 174.600 0.031 0.000 1.021 103 S CA 1.644 59.853 58.200 0.015 0.000 0.974 103 S CB -0.640 62.571 63.200 0.019 0.000 0.800 103 S HN 0.727 nan 8.310 nan 0.000 0.484 104 S N 1.128 116.836 115.700 0.013 0.000 2.402 104 S HA -0.116 4.353 4.470 -0.001 0.000 0.229 104 S C 2.069 176.614 174.600 -0.091 0.000 1.021 104 S CA 0.902 59.123 58.200 0.034 0.000 0.974 104 S CB -0.696 62.574 63.200 0.116 0.000 0.800 104 S HN 0.550 nan 8.310 nan 0.000 0.484 105 Q N 0.918 120.470 119.800 -0.414 0.000 2.119 105 Q HA -0.201 4.138 4.340 -0.001 0.000 0.201 105 Q C 1.985 177.788 176.000 -0.329 0.000 0.972 105 Q CA 1.886 57.136 55.803 -0.920 0.000 0.847 105 Q CB -0.512 27.345 28.738 -1.468 0.000 0.903 105 Q HN 0.832 nan 8.270 nan 0.000 0.433 106 H N 0.506 119.433 119.070 -0.239 0.000 2.326 106 H HA 0.045 4.600 4.556 -0.001 0.000 0.301 106 H C 2.019 177.313 175.328 -0.056 0.000 1.081 106 H CA 1.909 57.880 56.048 -0.127 0.000 1.334 106 H CB 0.193 29.897 29.762 -0.097 0.000 1.385 106 H HN 0.135 nan 8.280 nan 0.000 0.504 107 R N -1.171 119.337 120.500 0.013 0.000 2.159 107 R HA -0.185 4.154 4.340 -0.001 0.000 0.237 107 R C 1.883 178.188 176.300 0.009 0.000 1.131 107 R CA 1.440 57.541 56.100 0.002 0.000 0.982 107 R CB -0.374 29.964 30.300 0.063 0.000 0.868 107 R HN 0.484 nan 8.270 nan 0.000 0.453 108 W N 0.403 121.614 121.300 -0.149 0.000 2.480 108 W HA -0.007 4.652 4.660 -0.001 0.000 0.299 108 W C 2.253 178.686 176.519 -0.143 0.000 1.187 108 W CA 0.923 58.208 57.345 -0.100 0.000 1.347 108 W CB -0.263 29.170 29.460 -0.044 0.000 1.121 108 W HN -0.166 nan 8.180 nan 0.000 0.533 109 S N -0.421 115.258 115.700 -0.035 0.000 2.400 109 S HA -0.210 4.259 4.470 -0.001 0.000 0.232 109 S C 1.749 176.146 174.600 -0.338 0.000 1.025 109 S CA 2.122 60.180 58.200 -0.236 0.000 0.993 109 S CB -0.595 62.498 63.200 -0.178 0.000 0.808 109 S HN 0.525 nan 8.310 nan 0.000 0.478 110 T N -0.546 113.805 114.554 -0.339 0.000 3.037 110 T HA 0.143 4.492 4.350 -0.001 0.000 0.252 110 T C 0.959 175.534 174.700 -0.208 0.000 1.073 110 T CA 0.397 62.328 62.100 -0.281 0.000 1.091 110 T CB -0.335 68.331 68.868 -0.337 0.000 0.935 110 T HN 0.349 nan 8.240 nan 0.000 0.488 111 S N 1.834 117.400 115.700 -0.224 0.000 2.558 111 S HA 0.049 4.518 4.470 -0.001 0.000 0.291 111 S C 1.292 175.788 174.600 -0.173 0.000 1.306 111 S CA 0.073 58.169 58.200 -0.174 0.000 1.056 111 S CB 0.472 63.571 63.200 -0.168 0.000 0.836 111 S HN 0.346 nan 8.310 nan 0.000 0.504 112 T N 4.499 118.988 114.554 -0.107 0.000 2.597 112 T HA -0.090 4.259 4.350 -0.001 0.000 0.267 112 T C -0.673 173.979 174.700 -0.079 0.000 1.053 112 T CA 1.924 63.978 62.100 -0.077 0.000 1.165 112 T CB -1.693 67.147 68.868 -0.047 0.000 0.863 112 T HN 0.729 nan 8.240 nan 0.000 0.427 113 P HA -0.026 nan 4.420 nan 0.000 0.218 113 P C 1.419 178.658 177.300 -0.100 0.000 1.148 113 P CA 0.991 64.046 63.100 -0.076 0.000 0.822 113 P CB -0.183 31.467 31.700 -0.083 0.000 0.784 114 I N 0.128 120.553 120.570 -0.241 0.000 2.235 114 I HA -0.058 4.112 4.170 -0.001 0.000 0.241 114 I C 2.560 178.610 176.117 -0.111 0.000 1.085 114 I CA 1.118 62.215 61.300 -0.339 0.000 1.378 114 I CB -1.972 35.470 38.000 -0.930 0.000 1.076 114 I HN -0.093 nan 8.210 nan 0.000 0.415 115 A N 1.103 123.843 122.820 -0.133 0.000 1.933 115 A HA -0.185 4.134 4.320 -0.001 0.000 0.218 115 A C 2.498 180.123 177.584 0.068 0.000 1.175 115 A CA 2.252 54.277 52.037 -0.020 0.000 0.628 115 A CB -0.790 18.167 19.000 -0.071 0.000 0.814 115 A HN 0.555 nan 8.150 nan 0.000 0.444 116 S N -2.352 113.371 115.700 0.039 0.000 2.428 116 S HA -0.182 4.287 4.470 -0.001 0.000 0.230 116 S C 1.710 176.346 174.600 0.061 0.000 1.014 116 S CA 1.090 59.310 58.200 0.033 0.000 0.957 116 S CB -0.709 62.499 63.200 0.013 0.000 0.784 116 S HN 0.742 nan 8.310 nan 0.000 0.499 117 W N 1.498 122.760 121.300 -0.063 0.000 2.381 117 W HA 0.075 4.734 4.660 -0.001 0.000 0.301 117 W C 2.248 178.731 176.519 -0.060 0.000 1.205 117 W CA 1.078 58.379 57.345 -0.073 0.000 1.285 117 W CB -0.351 29.062 29.460 -0.077 0.000 1.133 117 W HN 0.398 nan 8.180 nan 0.000 0.521 118 W N 1.136 122.447 121.300 0.018 0.000 2.407 118 W HA -0.140 4.519 4.660 -0.001 0.000 0.305 118 W C 1.359 177.746 176.519 -0.219 0.000 1.196 118 W CA 1.890 59.161 57.345 -0.122 0.000 1.311 118 W CB -0.450 29.021 29.460 0.018 0.000 1.135 118 W HN -0.078 nan 8.180 nan 0.000 0.514 119 E N 0.590 120.731 120.200 -0.098 0.000 2.427 119 E HA -0.080 4.269 4.350 -0.001 0.000 0.196 119 E C 1.097 177.557 176.600 -0.232 0.000 1.028 119 E CA 0.049 56.338 56.400 -0.185 0.000 0.864 119 E CB 0.059 29.741 29.700 -0.029 0.000 0.813 119 E HN -0.106 nan 8.360 nan 0.000 0.514 120 S N 0.749 116.295 115.700 -0.257 0.000 2.558 120 S HA -0.101 4.368 4.470 -0.001 0.000 0.291 120 S C 0.821 175.253 174.600 -0.281 0.000 1.306 120 S CA -0.076 57.973 58.200 -0.252 0.000 1.056 120 S CB 0.679 63.702 63.200 -0.295 0.000 0.836 120 S HN 0.117 nan 8.310 nan 0.000 0.504 121 E N 2.382 122.464 120.200 -0.196 0.000 2.418 121 E HA -0.035 4.314 4.350 -0.001 0.000 0.197 121 E C 0.996 177.495 176.600 -0.169 0.000 1.026 121 E CA 0.589 56.887 56.400 -0.170 0.000 0.862 121 E CB 0.057 29.689 29.700 -0.113 0.000 0.799 121 E HN 0.630 nan 8.360 nan 0.000 0.518 122 D N 0.182 120.464 120.400 -0.196 0.000 2.178 122 D HA -0.114 4.525 4.640 -0.001 0.000 0.201 122 D C 1.641 177.828 176.300 -0.189 0.000 0.980 122 D CA 0.631 54.526 54.000 -0.174 0.000 0.842 122 D CB 0.113 40.805 40.800 -0.181 0.000 0.948 122 D HN 0.040 nan 8.370 nan 0.000 0.472 123 R N 0.077 120.384 120.500 -0.322 0.000 2.127 123 R HA -0.056 4.283 4.340 -0.001 0.000 0.238 123 R C 2.244 178.505 176.300 -0.064 0.000 1.134 123 R CA 0.422 56.342 56.100 -0.300 0.000 0.975 123 R CB -0.735 29.170 30.300 -0.659 0.000 0.865 123 R HN 0.326 nan 8.270 nan 0.000 0.447 124 L N 0.900 122.056 121.223 -0.112 0.000 2.395 124 L HA -0.044 4.295 4.340 -0.001 0.000 0.218 124 L C 1.860 178.716 176.870 -0.022 0.000 1.130 124 L CA 1.149 55.955 54.840 -0.056 0.000 0.826 124 L CB -0.065 41.947 42.059 -0.080 0.000 0.941 124 L HN 0.200 nan 8.230 nan 0.000 0.451 125 S N -3.914 111.770 115.700 -0.027 0.000 2.603 125 S HA 0.065 4.534 4.470 -0.001 0.000 0.232 125 S C 1.117 175.720 174.600 0.005 0.000 1.016 125 S CA -0.404 57.788 58.200 -0.013 0.000 0.976 125 S CB 0.089 63.273 63.200 -0.028 0.000 0.921 125 S HN 0.151 nan 8.310 nan 0.000 0.516 126 D N 2.177 122.593 120.400 0.028 0.000 2.264 126 D HA 0.157 4.796 4.640 -0.001 0.000 0.208 126 D C 1.817 178.142 176.300 0.042 0.000 0.966 126 D CA 1.632 55.665 54.000 0.055 0.000 0.864 126 D CB -0.357 40.528 40.800 0.142 0.000 0.933 126 D HN 0.655 nan 8.370 nan 0.000 0.499 127 G N -0.178 108.644 108.800 0.037 0.000 2.299 127 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.237 127 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.237 127 G C 0.344 175.254 174.900 0.016 0.000 1.027 127 G CA 0.261 45.379 45.100 0.029 0.000 0.619 127 G HN 0.341 nan 8.290 nan 0.000 0.513 128 L N 1.592 122.786 121.223 -0.048 0.000 2.417 128 L HA 0.598 4.938 4.340 -0.001 0.000 0.268 128 L C 1.425 178.093 176.870 -0.337 0.000 1.158 128 L CA -0.164 54.552 54.840 -0.207 0.000 0.819 128 L CB 0.838 42.642 42.059 -0.424 0.000 1.112 128 L HN 0.255 nan 8.230 nan 0.000 0.458 129 G N 1.093 109.745 108.800 -0.246 0.000 2.444 129 G HA2 0.542 4.501 3.960 -0.001 0.000 0.268 129 G HA3 0.542 4.501 3.960 -0.001 0.000 0.268 129 G C -1.126 173.515 174.900 -0.432 0.000 1.203 129 G CA -0.190 44.819 45.100 -0.153 0.000 0.835 129 G HN 0.288 nan 8.290 nan 0.000 0.543 130 F N 0.169 120.231 119.950 0.188 0.000 2.578 130 F HA 0.663 5.189 4.527 -0.001 0.000 0.311 130 F C -0.294 175.717 175.800 0.352 0.000 1.094 130 F CA -0.821 57.295 58.000 0.193 0.000 0.923 130 F CB 2.404 41.481 39.000 0.129 0.000 1.230 130 F HN 0.600 nan 8.300 nan 0.000 0.450 131 F N -0.380 119.867 119.950 0.495 0.000 2.645 131 F HA 0.839 5.365 4.527 -0.001 0.000 0.310 131 F C -1.444 174.483 175.800 0.212 0.000 1.102 131 F CA -1.420 56.734 58.000 0.257 0.000 0.952 131 F CB 1.915 40.862 39.000 -0.088 0.000 1.326 131 F HN 0.344 nan 8.300 nan 0.000 0.456 132 R N 1.466 122.114 120.500 0.245 0.000 2.483 132 R HA 0.382 4.722 4.340 -0.001 0.000 0.303 132 R C -1.498 174.855 176.300 0.089 0.000 0.987 132 R CA -0.671 55.463 56.100 0.056 0.000 0.881 132 R CB 1.980 32.093 30.300 -0.311 0.000 1.177 132 R HN 0.798 nan 8.270 nan 0.000 0.451 133 E N 4.175 124.519 120.200 0.240 0.000 2.256 133 E HA 0.264 4.613 4.350 -0.001 0.000 0.243 133 E C -0.740 175.979 176.600 0.197 0.000 0.925 133 E CA -0.212 56.346 56.400 0.264 0.000 0.748 133 E CB 1.276 31.207 29.700 0.386 0.000 1.206 133 E HN 0.370 nan 8.360 nan 0.000 0.428 134 I N 3.573 124.117 120.570 -0.044 0.000 2.355 134 I HA 0.245 4.414 4.170 -0.001 0.000 0.288 134 I C -0.312 175.676 176.117 -0.215 0.000 0.999 134 I CA -1.022 60.236 61.300 -0.071 0.000 1.163 134 I CB 1.242 39.169 38.000 -0.120 0.000 1.316 134 I HN 0.171 nan 8.210 nan 0.000 0.454 135 V N 2.993 122.806 119.914 -0.169 0.000 2.769 135 V HA 0.955 5.075 4.120 -0.001 0.000 0.312 135 V C -0.226 175.783 176.094 -0.141 0.000 1.061 135 V CA -0.671 61.398 62.300 -0.386 0.000 0.931 135 V CB 1.804 33.055 31.823 -0.953 0.000 1.010 135 V HN 0.736 nan 8.190 nan 0.000 0.433 136 A N 4.865 127.649 122.820 -0.059 0.000 2.763 136 A HA 0.839 5.158 4.320 -0.001 0.000 0.325 136 A C -2.777 174.980 177.584 0.288 0.000 1.209 136 A CA -1.501 50.605 52.037 0.115 0.000 0.764 136 A CB 0.726 19.756 19.000 0.050 0.000 1.120 136 A HN 0.740 nan 8.150 nan 0.000 0.463 137 P HA 0.338 nan 4.420 nan 0.000 0.284 137 P C -0.252 177.281 177.300 0.387 0.000 1.253 137 P CA -0.303 63.076 63.100 0.464 0.000 0.800 137 P CB 0.986 33.015 31.700 0.547 0.000 0.961 138 R N 1.375 122.068 120.500 0.321 0.000 2.707 138 R HA 0.301 4.640 4.340 -0.001 0.000 0.270 138 R C 1.776 178.266 176.300 0.318 0.000 1.083 138 R CA -0.129 56.132 56.100 0.269 0.000 1.182 138 R CB 0.064 30.473 30.300 0.181 0.000 1.084 138 R HN 0.489 nan 8.270 nan 0.000 0.528 139 A N 1.765 124.728 122.820 0.239 0.000 1.948 139 A HA -0.258 4.062 4.320 -0.001 0.000 0.220 139 A C 1.801 179.307 177.584 -0.129 0.000 1.177 139 A CA 2.155 54.243 52.037 0.084 0.000 0.636 139 A CB -0.683 18.383 19.000 0.111 0.000 0.815 139 A HN 0.910 nan 8.150 nan 0.000 0.449 140 E N -0.603 119.594 120.200 -0.005 0.000 2.418 140 E HA -0.151 4.198 4.350 -0.001 0.000 0.197 140 E C 1.215 177.860 176.600 0.076 0.000 1.026 140 E CA 1.007 57.399 56.400 -0.013 0.000 0.862 140 E CB -0.207 29.506 29.700 0.023 0.000 0.799 140 E HN 0.781 nan 8.360 nan 0.000 0.518 141 Q N 0.209 120.100 119.800 0.153 0.000 2.179 141 Q HA 0.216 4.555 4.340 -0.001 0.000 0.213 141 Q C -0.812 175.463 176.000 0.459 0.000 0.833 141 Q CA -0.285 55.709 55.803 0.318 0.000 0.990 141 Q CB 0.394 29.286 28.738 0.257 0.000 1.132 141 Q HN 0.340 nan 8.270 nan 0.000 0.493 142 F N -0.702 119.312 119.950 0.108 0.000 2.613 142 F HA 0.670 5.196 4.527 -0.001 0.000 0.310 142 F C -1.115 174.450 175.800 -0.390 0.000 1.085 142 F CA -1.447 56.494 58.000 -0.098 0.000 0.945 142 F CB 1.306 40.339 39.000 0.055 0.000 1.298 142 F HN -0.176 nan 8.300 nan 0.000 0.455 143 E N 0.132 120.041 120.200 -0.485 0.000 2.312 143 E HA 0.715 5.065 4.350 -0.001 0.000 0.267 143 E C -1.292 175.274 176.600 -0.056 0.000 0.894 143 E CA -0.779 55.364 56.400 -0.428 0.000 0.773 143 E CB 1.990 31.281 29.700 -0.682 0.000 1.241 143 E HN 0.827 nan 8.360 nan 0.000 0.432 144 T N 0.089 114.620 114.554 -0.038 0.000 2.907 144 T HA 0.715 5.065 4.350 -0.001 0.000 0.292 144 T C -1.026 173.508 174.700 -0.277 0.000 1.043 144 T CA -0.961 61.093 62.100 -0.078 0.000 1.003 144 T CB 1.150 70.060 68.868 0.070 0.000 1.084 144 T HN 0.508 nan 8.240 nan 0.000 0.483 145 L N 2.059 122.914 121.223 -0.613 0.000 2.470 145 L HA 0.678 5.017 4.340 -0.001 0.000 0.268 145 L C -2.125 174.234 176.870 -0.851 0.000 0.964 145 L CA -0.639 53.831 54.840 -0.617 0.000 0.839 145 L CB 1.653 43.331 42.059 -0.635 0.000 1.276 145 L HN 0.839 nan 8.230 nan 0.000 0.403 146 Y N 3.110 123.268 120.300 -0.235 0.000 2.425 146 Y HA 0.642 5.192 4.550 -0.001 0.000 0.344 146 Y C 0.530 176.302 175.900 -0.213 0.000 0.969 146 Y CA -0.670 57.174 58.100 -0.427 0.000 1.052 146 Y CB 2.297 40.313 38.460 -0.741 0.000 1.215 146 Y HN 0.622 nan 8.280 nan 0.000 0.451 147 A N 3.853 126.667 122.820 -0.011 0.000 2.532 147 A HA 0.504 4.823 4.320 -0.001 0.000 0.273 147 A C -0.707 177.206 177.584 0.548 0.000 1.342 147 A CA -0.001 52.228 52.037 0.320 0.000 0.929 147 A CB -1.104 18.136 19.000 0.400 0.000 1.051 147 A HN 0.596 nan 8.150 nan 0.000 0.521 148 F N -5.101 115.120 119.950 0.452 0.000 2.713 148 F HA 0.526 5.052 4.527 -0.001 0.000 0.311 148 F C 0.197 175.893 175.800 -0.174 0.000 1.141 148 F CA -1.020 57.037 58.000 0.096 0.000 0.939 148 F CB 0.877 39.913 39.000 0.060 0.000 1.325 148 F HN -0.099 nan 8.300 nan 0.000 0.453 149 Q N -0.262 119.380 119.800 -0.264 0.000 2.317 149 Q HA 0.149 4.489 4.340 -0.001 0.000 0.220 149 Q C -0.341 175.517 176.000 -0.237 0.000 0.873 149 Q CA 0.049 55.557 55.803 -0.493 0.000 0.936 149 Q CB 0.758 29.003 28.738 -0.822 0.000 1.105 149 Q HN 0.678 nan 8.270 nan 0.000 0.520 150 E N 0.719 120.885 120.200 -0.056 0.000 2.244 150 E HA 0.142 4.491 4.350 -0.001 0.000 0.266 150 E C -0.755 175.805 176.600 -0.066 0.000 0.914 150 E CA -0.562 55.783 56.400 -0.091 0.000 0.794 150 E CB 0.944 30.578 29.700 -0.110 0.000 1.210 150 E HN -0.046 nan 8.360 nan 0.000 0.414 151 D N 1.387 121.708 120.400 -0.133 0.000 2.735 151 D HA -0.166 4.474 4.640 -0.001 0.000 0.235 151 D C -0.195 175.997 176.300 -0.179 0.000 1.175 151 D CA 0.593 54.496 54.000 -0.161 0.000 0.683 151 D CB -1.098 39.608 40.800 -0.155 0.000 1.008 151 D HN 0.421 nan 8.370 nan 0.000 0.416 152 L N 0.600 121.674 121.223 -0.248 0.000 2.499 152 L HA 0.176 4.515 4.340 -0.001 0.000 0.273 152 L C -1.204 175.438 176.870 -0.381 0.000 1.195 152 L CA -0.931 53.695 54.840 -0.357 0.000 0.882 152 L CB -0.157 41.505 42.059 -0.662 0.000 1.133 152 L HN -0.001 nan 8.230 nan 0.000 0.483 153 P HA 0.393 nan 4.420 nan 0.000 0.284 153 P C 0.312 177.368 177.300 -0.407 0.000 1.292 153 P CA 0.139 63.011 63.100 -0.380 0.000 0.800 153 P CB 1.238 32.714 31.700 -0.373 0.000 1.188 154 G N -0.633 107.979 108.800 -0.314 0.000 2.564 154 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.273 154 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.273 154 G C 0.904 175.108 174.900 -1.161 0.000 1.242 154 G CA 0.137 44.958 45.100 -0.466 0.000 0.951 154 G HN 0.504 nan 8.290 nan 0.000 0.564 155 V N 1.989 121.203 119.914 -1.167 0.000 2.867 155 V HA 0.117 4.236 4.120 -0.001 0.000 0.260 155 V C 2.841 178.677 176.094 -0.430 0.000 1.099 155 V CA 3.080 64.829 62.300 -0.918 0.000 1.122 155 V CB -0.947 30.564 31.823 -0.519 0.000 0.708 155 V HN 1.719 nan 8.190 nan 0.000 0.490 156 G N -0.423 108.216 108.800 -0.268 0.000 2.450 156 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.220 156 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.220 156 G C 1.704 176.407 174.900 -0.328 0.000 1.130 156 G CA 0.872 45.858 45.100 -0.191 0.000 0.760 156 G HN 0.731 nan 8.290 nan 0.000 0.557 157 A N 0.334 122.858 122.820 -0.493 0.000 2.070 157 A HA 0.122 4.441 4.320 -0.001 0.000 0.220 157 A C 2.399 179.778 177.584 -0.342 0.000 1.159 157 A CA 1.977 53.693 52.037 -0.535 0.000 0.656 157 A CB -0.367 17.992 19.000 -1.068 0.000 0.800 157 A HN 0.991 nan 8.150 nan 0.000 0.453 158 V N -3.824 115.921 119.914 -0.283 0.000 3.621 158 V HA 0.360 4.480 4.120 -0.001 0.000 0.285 158 V C 0.680 176.728 176.094 -0.077 0.000 1.346 158 V CA -0.111 62.099 62.300 -0.150 0.000 1.104 158 V CB -0.872 30.888 31.823 -0.105 0.000 0.913 158 V HN 0.395 nan 8.190 nan 0.000 0.432 159 M N 0.651 120.204 119.600 -0.079 0.000 2.369 159 M HA 0.409 4.888 4.480 -0.001 0.000 0.291 159 M C 0.846 177.122 176.300 -0.039 0.000 1.178 159 M CA -0.425 54.868 55.300 -0.011 0.000 0.996 159 M CB 0.654 33.275 32.600 0.035 0.000 1.472 159 M HN 0.009 nan 8.290 nan 0.000 0.496 160 D N 0.136 120.529 120.400 -0.013 0.000 2.183 160 D HA 0.154 4.793 4.640 -0.001 0.000 0.203 160 D C 0.792 177.063 176.300 -0.049 0.000 0.969 160 D CA 0.945 54.929 54.000 -0.026 0.000 0.842 160 D CB 0.212 41.008 40.800 -0.006 0.000 0.957 160 D HN 0.775 nan 8.370 nan 0.000 0.484 161 G N -0.590 108.177 108.800 -0.056 0.000 2.323 161 G HA2 0.320 4.280 3.960 -0.001 0.000 0.291 161 G HA3 0.320 4.280 3.960 -0.001 0.000 0.291 161 G C -1.850 173.001 174.900 -0.082 0.000 1.278 161 G CA -0.797 44.254 45.100 -0.081 0.000 0.860 161 G HN 0.053 nan 8.290 nan 0.000 0.504 162 I N 1.318 121.831 120.570 -0.095 0.000 2.437 162 I HA 0.628 4.797 4.170 -0.001 0.000 0.298 162 I C 1.077 177.191 176.117 -0.005 0.000 0.984 162 I CA -0.249 61.001 61.300 -0.084 0.000 1.214 162 I CB 1.768 39.660 38.000 -0.180 0.000 1.365 162 I HN 0.891 nan 8.210 nan 0.000 0.469 163 S N 4.983 120.732 115.700 0.080 0.000 2.617 163 S HA 0.633 5.102 4.470 -0.001 0.000 0.259 163 S C 0.501 175.242 174.600 0.236 0.000 1.301 163 S CA -0.196 58.086 58.200 0.136 0.000 0.984 163 S CB 0.590 63.881 63.200 0.151 0.000 0.954 163 S HN 0.898 nan 8.310 nan 0.000 0.572 164 G N -0.587 108.351 108.800 0.230 0.000 2.563 164 G HA2 0.305 4.264 3.960 -0.001 0.000 0.283 164 G HA3 0.305 4.264 3.960 -0.001 0.000 0.283 164 G C -0.516 174.601 174.900 0.363 0.000 1.309 164 G CA -0.838 44.461 45.100 0.331 0.000 1.022 164 G HN 0.837 nan 8.290 nan 0.000 0.501 165 E N -0.372 119.961 120.200 0.221 0.000 2.694 165 E HA -0.026 4.324 4.350 -0.001 0.000 0.250 165 E C 0.105 176.675 176.600 -0.050 0.000 0.963 165 E CA 0.368 56.700 56.400 -0.113 0.000 0.949 165 E CB 0.201 29.864 29.700 -0.062 0.000 0.911 165 E HN 0.354 nan 8.360 nan 0.000 0.500 166 I N 0.572 121.092 120.570 -0.085 0.000 2.566 166 I HA 0.180 4.349 4.170 -0.001 0.000 0.303 166 I C 1.014 177.163 176.117 0.055 0.000 0.983 166 I CA -0.388 60.917 61.300 0.009 0.000 1.235 166 I CB 1.141 39.152 38.000 0.019 0.000 1.386 166 I HN 0.309 nan 8.210 nan 0.000 0.494 167 N N 1.866 120.597 118.700 0.052 0.000 2.333 167 N HA -0.042 4.697 4.740 -0.001 0.000 0.178 167 N C 0.075 175.664 175.510 0.131 0.000 1.018 167 N CA 0.581 53.678 53.050 0.079 0.000 0.882 167 N CB 0.320 38.859 38.487 0.087 0.000 0.984 167 N HN 0.733 nan 8.380 nan 0.000 0.434 168 E N 0.629 120.876 120.200 0.079 0.000 2.122 168 E HA 0.102 4.452 4.350 -0.001 0.000 0.288 168 E C -0.888 175.653 176.600 -0.098 0.000 1.260 168 E CA -0.098 56.318 56.400 0.026 0.000 1.344 168 E CB -0.016 29.689 29.700 0.008 0.000 1.337 168 E HN 0.511 nan 8.360 nan 0.000 0.484 169 H N -2.763 116.192 119.070 -0.191 0.000 2.981 169 H HA 0.665 5.220 4.556 -0.001 0.000 0.327 169 H C 0.609 175.784 175.328 -0.254 0.000 1.342 169 H CA -0.762 55.077 56.048 -0.349 0.000 1.123 169 H CB 0.888 30.511 29.762 -0.232 0.000 1.851 169 H HN 0.128 nan 8.280 nan 0.000 0.531 170 G N -0.587 108.140 108.800 -0.122 0.000 2.159 170 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.227 170 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.227 170 G C -0.605 174.419 174.900 0.207 0.000 0.986 170 G CA 0.396 45.525 45.100 0.047 0.000 0.651 170 G HN 1.152 nan 8.290 nan 0.000 0.523 171 Y N -3.605 116.637 120.300 -0.096 0.000 2.609 171 Y HA 0.659 5.208 4.550 -0.001 0.000 0.336 171 Y C -0.249 175.478 175.900 -0.288 0.000 1.129 171 Y CA -3.402 54.562 58.100 -0.227 0.000 1.040 171 Y CB 0.382 38.730 38.460 -0.187 0.000 1.310 171 Y HN 0.090 nan 8.280 nan 0.000 0.460 172 W N 2.039 123.429 121.300 0.151 0.000 2.308 172 W HA 0.445 5.104 4.660 -0.001 0.000 0.324 172 W C 1.035 177.611 176.519 0.096 0.000 1.387 172 W CA 1.227 58.595 57.345 0.037 0.000 1.250 172 W CB 0.716 30.157 29.460 -0.032 0.000 1.257 172 W HN 1.155 nan 8.180 nan 0.000 0.554 173 G N 0.512 109.452 108.800 0.235 0.000 2.179 173 G HA2 -0.384 3.576 3.960 -0.001 0.000 0.220 173 G HA3 -0.384 3.576 3.960 -0.001 0.000 0.220 173 G C 1.144 176.078 174.900 0.058 0.000 0.990 173 G CA 0.254 45.458 45.100 0.175 0.000 0.646 173 G HN 0.664 nan 8.290 nan 0.000 0.517 174 S N -0.252 115.312 115.700 -0.226 0.000 2.446 174 S HA 0.162 4.631 4.470 -0.001 0.000 0.225 174 S C 2.276 176.796 174.600 -0.134 0.000 1.016 174 S CA 1.381 59.317 58.200 -0.440 0.000 0.943 174 S CB -0.209 62.304 63.200 -1.144 0.000 0.786 174 S HN 0.748 nan 8.310 nan 0.000 0.508 175 M N 1.960 121.550 119.600 -0.017 0.000 2.067 175 M HA -0.122 4.357 4.480 -0.001 0.000 0.260 175 M C 2.529 178.978 176.300 0.249 0.000 1.069 175 M CA 1.857 57.222 55.300 0.109 0.000 1.117 175 M CB -0.281 32.411 32.600 0.154 0.000 1.334 175 M HN 0.377 nan 8.290 nan 0.000 0.407 176 R N 0.324 120.962 120.500 0.230 0.000 2.094 176 R HA -0.219 4.120 4.340 -0.001 0.000 0.239 176 R C 1.741 178.188 176.300 0.246 0.000 1.137 176 R CA 2.534 58.779 56.100 0.242 0.000 0.943 176 R CB -0.480 29.875 30.300 0.090 0.000 0.850 176 R HN 0.577 nan 8.270 nan 0.000 0.433 177 E N -0.396 119.874 120.200 0.116 0.000 2.333 177 E HA -0.158 4.191 4.350 -0.001 0.000 0.198 177 E C 1.995 178.619 176.600 0.039 0.000 1.007 177 E CA 0.801 57.237 56.400 0.059 0.000 0.845 177 E CB 0.058 29.787 29.700 0.048 0.000 0.766 177 E HN 0.387 nan 8.360 nan 0.000 0.507 178 R N -0.082 120.435 120.500 0.028 0.000 2.240 178 R HA 0.040 4.379 4.340 -0.001 0.000 0.203 178 R C 0.010 176.221 176.300 -0.147 0.000 1.011 178 R CA 0.043 56.096 56.100 -0.078 0.000 1.007 178 R CB 0.066 30.287 30.300 -0.132 0.000 0.911 178 R HN 0.037 nan 8.270 nan 0.000 0.468 179 F N 1.930 121.834 119.950 -0.077 0.000 2.502 179 F HA 0.117 4.643 4.527 -0.001 0.000 0.371 179 F C -1.302 174.433 175.800 -0.109 0.000 1.083 179 F CA -2.225 55.718 58.000 -0.094 0.000 1.174 179 F CB 0.842 39.800 39.000 -0.070 0.000 1.096 179 F HN -0.175 nan 8.300 nan 0.000 0.545 180 P HA -0.237 nan 4.420 nan 0.000 0.216 180 P C 2.002 179.297 177.300 -0.008 0.000 1.150 180 P CA 1.358 64.431 63.100 -0.045 0.000 0.843 180 P CB 0.179 31.814 31.700 -0.108 0.000 0.787 181 I N -0.380 120.213 120.570 0.039 0.000 2.756 181 I HA -0.192 3.977 4.170 -0.001 0.000 0.262 181 I C 1.769 177.864 176.117 -0.036 0.000 1.225 181 I CA 1.166 62.472 61.300 0.010 0.000 1.472 181 I CB -0.184 37.835 38.000 0.031 0.000 1.094 181 I HN 0.017 nan 8.210 nan 0.000 0.454 182 S N -0.405 115.284 115.700 -0.019 0.000 2.507 182 S HA -0.205 4.265 4.470 -0.001 0.000 0.235 182 S C 1.704 176.208 174.600 -0.160 0.000 0.988 182 S CA 0.729 58.869 58.200 -0.099 0.000 0.944 182 S CB -0.314 62.868 63.200 -0.031 0.000 0.762 182 S HN 0.586 nan 8.310 nan 0.000 0.526 183 Q N 0.806 120.540 119.800 -0.110 0.000 2.224 183 Q HA -0.052 4.288 4.340 -0.001 0.000 0.203 183 Q C 2.057 177.968 176.000 -0.148 0.000 0.970 183 Q CA 1.758 57.490 55.803 -0.118 0.000 0.865 183 Q CB -0.098 28.592 28.738 -0.080 0.000 0.922 183 Q HN 0.965 nan 8.270 nan 0.000 0.445 184 T N -4.786 109.680 114.554 -0.147 0.000 3.010 184 T HA 0.121 4.470 4.350 -0.001 0.000 0.253 184 T C -0.107 174.493 174.700 -0.167 0.000 0.939 184 T CA -0.231 61.786 62.100 -0.137 0.000 0.910 184 T CB 0.389 69.214 68.868 -0.072 0.000 1.226 184 T HN -0.069 nan 8.240 nan 0.000 0.508 185 D N -0.803 119.498 120.400 -0.166 0.000 2.248 185 D HA 0.493 5.132 4.640 -0.001 0.000 0.246 185 D C -0.565 175.639 176.300 -0.161 0.000 1.027 185 D CA -0.782 53.152 54.000 -0.110 0.000 0.853 185 D CB 1.466 42.246 40.800 -0.034 0.000 1.243 185 D HN 0.210 nan 8.370 nan 0.000 0.462 186 W N 2.819 124.096 121.300 -0.039 0.000 3.047 186 W HA 0.155 4.815 4.660 -0.001 0.000 0.250 186 W C 0.859 177.326 176.519 -0.087 0.000 1.314 186 W CA -0.199 57.114 57.345 -0.053 0.000 1.540 186 W CB 0.001 29.440 29.460 -0.036 0.000 1.127 186 W HN 0.406 nan 8.180 nan 0.000 0.679 187 M N 0.789 120.447 119.600 0.095 0.000 2.393 187 M HA -0.294 4.185 4.480 -0.001 0.000 0.201 187 M C 0.083 176.399 176.300 0.027 0.000 0.403 187 M CA 0.449 55.743 55.300 -0.010 0.000 0.471 187 M CB -1.339 31.152 32.600 -0.181 0.000 1.669 187 M HN -0.098 nan 8.290 nan 0.000 0.864 188 Q N 0.728 120.580 119.800 0.088 0.000 2.364 188 Q HA 0.620 4.959 4.340 -0.001 0.000 0.267 188 Q C 0.104 176.148 176.000 0.073 0.000 0.999 188 Q CA 0.730 56.571 55.803 0.064 0.000 0.886 188 Q CB 1.062 29.834 28.738 0.056 0.000 1.243 188 Q HN 0.439 nan 8.270 nan 0.000 0.415 189 A N 2.125 124.993 122.820 0.080 0.000 2.316 189 A HA 0.717 5.036 4.320 -0.001 0.000 0.284 189 A C -0.666 176.974 177.584 0.093 0.000 1.115 189 A CA 0.008 52.135 52.037 0.150 0.000 0.812 189 A CB 0.495 19.620 19.000 0.209 0.000 1.064 189 A HN 0.815 nan 8.150 nan 0.000 0.489 190 S N 0.093 115.866 115.700 0.122 0.000 2.550 190 S HA 0.854 5.323 4.470 -0.001 0.000 0.270 190 S C -0.110 174.495 174.600 0.009 0.000 1.145 190 S CA -0.077 58.142 58.200 0.032 0.000 0.852 190 S CB 0.945 64.176 63.200 0.051 0.000 1.119 190 S HN 2.751 nan 8.310 nan 0.000 0.465 191 G N 1.155 109.919 108.800 -0.060 0.000 2.756 191 G HA2 0.181 4.140 3.960 -0.001 0.000 0.678 191 G HA3 0.181 4.140 3.960 -0.001 0.000 0.678 191 G C -1.280 173.487 174.900 -0.222 0.000 1.349 191 G CA -0.383 44.690 45.100 -0.046 0.000 0.847 191 G HN 0.987 nan 8.290 nan 0.000 0.548 192 E N -1.276 118.884 120.200 -0.066 0.000 2.281 192 E HA 0.671 5.020 4.350 -0.001 0.000 0.262 192 E C -0.225 176.445 176.600 0.116 0.000 0.933 192 E CA -1.031 55.338 56.400 -0.053 0.000 0.809 192 E CB 1.896 31.577 29.700 -0.032 0.000 1.242 192 E HN 0.666 nan 8.360 nan 0.000 0.418 193 L N 2.129 123.409 121.223 0.095 0.000 2.315 193 L HA 0.322 4.661 4.340 -0.001 0.000 0.283 193 L C -0.920 175.925 176.870 -0.042 0.000 1.089 193 L CA 0.400 55.241 54.840 0.001 0.000 0.833 193 L CB -0.192 41.666 42.059 -0.335 0.000 1.170 193 L HN 0.433 nan 8.230 nan 0.000 0.442 194 R N 3.578 124.083 120.500 0.008 0.000 2.621 194 R HA 0.595 4.934 4.340 -0.001 0.000 0.292 194 R C -1.147 175.161 176.300 0.014 0.000 0.969 194 R CA -0.995 55.107 56.100 0.003 0.000 0.887 194 R CB 1.540 31.855 30.300 0.025 0.000 1.180 194 R HN 0.287 nan 8.270 nan 0.000 0.450 195 V N 4.604 124.515 119.914 -0.005 0.000 2.521 195 V HA 0.041 4.160 4.120 -0.001 0.000 0.286 195 V C 1.281 177.391 176.094 0.027 0.000 1.034 195 V CA 0.294 62.601 62.300 0.011 0.000 1.045 195 V CB 0.333 32.150 31.823 -0.011 0.000 0.974 195 V HN 0.832 nan 8.190 nan 0.000 0.480 196 I N 2.108 122.705 120.570 0.046 0.000 4.139 196 I HA 0.738 4.908 4.170 -0.001 0.000 0.335 196 I C 0.639 176.782 176.117 0.043 0.000 1.327 196 I CA 0.114 61.440 61.300 0.044 0.000 1.112 196 I CB 0.489 38.521 38.000 0.053 0.000 1.058 196 I HN 0.506 nan 8.210 nan 0.000 0.396 197 A N 0.871 123.720 122.820 0.049 0.000 2.517 197 A HA 0.747 5.067 4.320 -0.001 0.000 0.297 197 A C 0.122 177.732 177.584 0.043 0.000 1.050 197 A CA -0.100 51.964 52.037 0.045 0.000 0.694 197 A CB 0.553 19.587 19.000 0.056 0.000 1.277 197 A HN 0.954 nan 8.150 nan 0.000 0.400 198 G N 0.659 109.475 108.800 0.028 0.000 2.693 198 G HA2 0.289 4.248 3.960 -0.001 0.000 0.226 198 G HA3 0.289 4.248 3.960 -0.001 0.000 0.226 198 G C -0.684 174.222 174.900 0.010 0.000 1.354 198 G CA 0.463 45.575 45.100 0.021 0.000 0.873 198 G HN 1.824 nan 8.290 nan 0.000 0.562 199 D N -0.653 119.748 120.400 0.002 0.000 2.763 199 D HA 0.600 5.240 4.640 -0.001 0.000 0.235 199 D C -1.291 174.995 176.300 -0.023 0.000 1.334 199 D CA -1.337 52.655 54.000 -0.013 0.000 0.950 199 D CB 1.800 42.593 40.800 -0.012 0.000 1.433 199 D HN 0.072 nan 8.370 nan 0.000 0.580 200 P HA -0.103 nan 4.420 nan 0.000 0.216 200 P C 1.077 178.343 177.300 -0.055 0.000 1.150 200 P CA 1.479 64.535 63.100 -0.074 0.000 0.843 200 P CB 0.245 31.873 31.700 -0.119 0.000 0.787 201 A N -0.743 122.051 122.820 -0.044 0.000 1.933 201 A HA -0.148 4.172 4.320 -0.001 0.000 0.218 201 A C 2.294 179.868 177.584 -0.017 0.000 1.175 201 A CA 1.831 53.850 52.037 -0.030 0.000 0.628 201 A CB -1.598 17.386 19.000 -0.028 0.000 0.814 201 A HN 0.065 nan 8.150 nan 0.000 0.444 202 V N -1.333 118.573 119.914 -0.014 0.000 2.407 202 V HA 0.303 4.422 4.120 -0.001 0.000 0.245 202 V C 1.719 177.813 176.094 -0.001 0.000 1.041 202 V CA 1.308 63.605 62.300 -0.006 0.000 1.040 202 V CB -1.448 30.372 31.823 -0.005 0.000 0.671 202 V HN 1.198 nan 8.190 nan 0.000 0.455 203 G N -1.427 107.371 108.800 -0.003 0.000 2.418 203 G HA2 0.367 4.326 3.960 -0.001 0.000 0.206 203 G HA3 0.367 4.326 3.960 -0.001 0.000 0.206 203 G C 0.494 175.401 174.900 0.012 0.000 1.202 203 G CA -0.371 44.733 45.100 0.006 0.000 1.061 203 G HN 1.594 nan 8.290 nan 0.000 0.563 204 G N -0.143 108.667 108.800 0.015 0.000 2.574 204 G HA2 -0.096 3.863 3.960 -0.001 0.000 0.286 204 G HA3 -0.096 3.863 3.960 -0.001 0.000 0.286 204 G C 0.263 175.173 174.900 0.017 0.000 1.212 204 G CA 1.074 46.177 45.100 0.005 0.000 0.979 204 G HN 1.394 nan 8.290 nan 0.000 0.557 205 R N -0.299 120.203 120.500 0.003 0.000 2.221 205 R HA 0.533 4.872 4.340 -0.001 0.000 0.327 205 R C -0.510 175.830 176.300 0.066 0.000 1.033 205 R CA -0.392 55.723 56.100 0.024 0.000 0.887 205 R CB 1.493 31.782 30.300 -0.018 0.000 1.057 205 R HN 0.437 nan 8.270 nan 0.000 0.455 206 V N 3.667 123.660 119.914 0.132 0.000 2.588 206 V HA 0.377 4.496 4.120 -0.001 0.000 0.304 206 V C -0.378 175.851 176.094 0.225 0.000 1.042 206 V CA -0.931 61.453 62.300 0.140 0.000 0.877 206 V CB 2.121 34.002 31.823 0.097 0.000 0.996 206 V HN 0.410 nan 8.190 nan 0.000 0.425 207 V N 5.072 125.089 119.914 0.173 0.000 2.378 207 V HA 0.490 4.609 4.120 -0.001 0.000 0.288 207 V C -0.229 175.968 176.094 0.172 0.000 1.016 207 V CA -0.546 61.872 62.300 0.195 0.000 0.840 207 V CB 1.886 33.797 31.823 0.145 0.000 0.994 207 V HN 0.647 nan 8.190 nan 0.000 0.431 208 V N 5.381 125.438 119.914 0.237 0.000 2.435 208 V HA 0.514 4.633 4.120 -0.001 0.000 0.290 208 V C 0.198 176.431 176.094 0.233 0.000 1.030 208 V CA -0.776 61.643 62.300 0.198 0.000 0.881 208 V CB 1.764 33.694 31.823 0.177 0.000 0.983 208 V HN 0.871 nan 8.190 nan 0.000 0.445 209 R N 2.734 123.331 120.500 0.162 0.000 2.265 209 R HA 0.601 4.940 4.340 -0.001 0.000 0.319 209 R C 0.374 176.797 176.300 0.204 0.000 1.006 209 R CA -0.154 56.041 56.100 0.157 0.000 0.880 209 R CB 1.158 31.522 30.300 0.106 0.000 1.077 209 R HN 0.928 nan 8.270 nan 0.000 0.454 210 G N 1.960 110.916 108.800 0.260 0.000 2.562 210 G HA2 0.248 4.207 3.960 -0.001 0.000 0.275 210 G HA3 0.248 4.207 3.960 -0.001 0.000 0.275 210 G C -0.809 174.223 174.900 0.221 0.000 1.196 210 G CA -0.539 44.733 45.100 0.286 0.000 0.908 210 G HN 0.846 nan 8.290 nan 0.000 0.524 211 H N -1.731 117.481 119.070 0.236 0.000 2.693 211 H HA 0.590 5.145 4.556 -0.001 0.000 0.348 211 H C -0.742 174.717 175.328 0.217 0.000 1.222 211 H CA -1.091 55.072 56.048 0.191 0.000 1.270 211 H CB 0.646 30.507 29.762 0.164 0.000 1.798 211 H HN 0.236 nan 8.280 nan 0.000 0.592 212 D N 0.734 121.337 120.400 0.339 0.000 2.472 212 D HA 0.002 4.641 4.640 -0.001 0.000 0.237 212 D C 0.089 176.539 176.300 0.250 0.000 1.141 212 D CA 0.592 54.742 54.000 0.250 0.000 0.875 212 D CB -0.052 40.869 40.800 0.202 0.000 1.192 212 D HN 0.597 nan 8.370 nan 0.000 0.450 213 N N 0.963 119.752 118.700 0.148 0.000 2.725 213 N HA -0.214 4.525 4.740 -0.001 0.000 0.251 213 N C -0.366 175.176 175.510 0.053 0.000 1.031 213 N CA 0.446 53.533 53.050 0.061 0.000 0.720 213 N CB -1.167 37.348 38.487 0.047 0.000 0.930 213 N HN 0.503 nan 8.380 nan 0.000 0.543 214 I N 0.306 120.908 120.570 0.053 0.000 2.634 214 I HA 0.178 4.348 4.170 -0.001 0.000 0.284 214 I C 1.093 177.220 176.117 0.017 0.000 1.124 214 I CA -0.052 61.309 61.300 0.101 0.000 1.417 214 I CB 0.734 38.880 38.000 0.244 0.000 1.396 214 I HN 0.248 nan 8.210 nan 0.000 0.571 215 A N 7.045 129.910 122.820 0.075 0.000 2.330 215 A HA 0.717 5.036 4.320 -0.001 0.000 0.327 215 A C -1.062 176.623 177.584 0.168 0.000 1.155 215 A CA -0.471 51.554 52.037 -0.021 0.000 0.803 215 A CB 1.330 20.307 19.000 -0.039 0.000 1.208 215 A HN 0.562 nan 8.150 nan 0.000 0.477 216 L N 3.354 124.658 121.223 0.134 0.000 2.349 216 L HA 0.726 5.065 4.340 -0.001 0.000 0.278 216 L C -0.958 175.994 176.870 0.136 0.000 0.996 216 L CA -0.396 54.545 54.840 0.168 0.000 0.825 216 L CB 1.225 43.483 42.059 0.332 0.000 1.243 216 L HN 0.686 nan 8.230 nan 0.000 0.412 217 I N 5.051 125.685 120.570 0.107 0.000 2.404 217 I HA 0.532 4.702 4.170 -0.001 0.000 0.293 217 I C -0.822 175.381 176.117 0.142 0.000 0.992 217 I CA -0.661 60.687 61.300 0.078 0.000 1.149 217 I CB 0.838 38.831 38.000 -0.013 0.000 1.315 217 I HN 0.823 nan 8.210 nan 0.000 0.446 218 R N 5.805 126.415 120.500 0.183 0.000 2.337 218 R HA 0.404 4.744 4.340 -0.001 0.000 0.319 218 R C -1.514 174.888 176.300 0.170 0.000 0.954 218 R CA -0.285 55.973 56.100 0.265 0.000 0.840 218 R CB 1.455 31.953 30.300 0.331 0.000 1.164 218 R HN 0.661 nan 8.270 nan 0.000 0.472 219 S N 2.765 118.569 115.700 0.174 0.000 2.530 219 S HA 0.621 5.090 4.470 -0.001 0.000 0.322 219 S C -0.496 174.117 174.600 0.021 0.000 1.085 219 S CA -0.471 57.763 58.200 0.056 0.000 1.096 219 S CB 1.310 64.607 63.200 0.162 0.000 0.988 219 S HN 0.794 nan 8.310 nan 0.000 0.466 220 G N 2.866 111.382 108.800 -0.474 0.000 2.489 220 G HA2 0.673 4.632 3.960 -0.001 0.000 0.327 220 G HA3 0.673 4.632 3.960 -0.001 0.000 0.327 220 G C -1.721 173.208 174.900 0.047 0.000 1.189 220 G CA -0.696 44.260 45.100 -0.240 0.000 0.962 220 G HN 0.582 nan 8.290 nan 0.000 0.486 221 Q N 0.159 120.166 119.800 0.344 0.000 2.285 221 Q HA 0.471 4.810 4.340 -0.001 0.000 0.269 221 Q C -1.640 174.599 176.000 0.397 0.000 1.030 221 Q CA -0.733 55.242 55.803 0.287 0.000 0.788 221 Q CB 2.939 31.743 28.738 0.110 0.000 1.266 221 Q HN 0.523 nan 8.270 nan 0.000 0.438 222 D N 1.689 122.261 120.400 0.286 0.000 2.542 222 D HA 0.311 4.951 4.640 -0.001 0.000 0.252 222 D C -1.030 175.360 176.300 0.149 0.000 1.222 222 D CA -0.705 53.382 54.000 0.146 0.000 0.895 222 D CB 0.575 41.391 40.800 0.027 0.000 1.207 222 D HN 0.758 nan 8.370 nan 0.000 0.558 223 W N 3.691 124.943 121.300 -0.080 0.000 2.684 223 W HA 0.569 5.228 4.660 -0.001 0.000 0.381 223 W C 0.952 177.472 176.519 0.001 0.000 0.975 223 W CA 0.038 57.355 57.345 -0.048 0.000 1.789 223 W CB -0.258 29.186 29.460 -0.026 0.000 1.161 223 W HN 0.328 nan 8.180 nan 0.000 0.564 224 A N 1.468 124.081 122.820 -0.345 0.000 1.892 224 A HA -0.237 4.082 4.320 -0.001 0.000 0.218 224 A C 1.628 179.145 177.584 -0.113 0.000 1.188 224 A CA 2.373 54.230 52.037 -0.299 0.000 0.631 224 A CB -0.684 18.153 19.000 -0.271 0.000 0.822 224 A HN 0.307 nan 8.150 nan 0.000 0.447 225 D N -0.559 119.796 120.400 -0.074 0.000 2.340 225 D HA 0.385 5.024 4.640 -0.001 0.000 0.217 225 D C 0.577 176.879 176.300 0.003 0.000 1.081 225 D CA 0.645 54.622 54.000 -0.039 0.000 0.842 225 D CB -0.023 40.740 40.800 -0.061 0.000 0.934 225 D HN 0.447 nan 8.370 nan 0.000 0.511 226 A N 1.032 123.880 122.820 0.047 0.000 2.407 226 A HA 0.144 4.463 4.320 -0.001 0.000 0.248 226 A C 0.849 178.481 177.584 0.079 0.000 1.082 226 A CA -0.252 51.833 52.037 0.080 0.000 0.785 226 A CB 0.776 19.867 19.000 0.152 0.000 1.020 226 A HN -0.119 nan 8.150 nan 0.000 0.489 227 E N 0.649 120.886 120.200 0.062 0.000 2.391 227 E HA 0.271 4.620 4.350 -0.001 0.000 0.255 227 E C 1.597 178.242 176.600 0.075 0.000 1.187 227 E CA 0.514 56.947 56.400 0.056 0.000 0.941 227 E CB 0.435 30.157 29.700 0.038 0.000 1.010 227 E HN 0.688 nan 8.360 nan 0.000 0.458 228 A N 2.108 124.967 122.820 0.066 0.000 1.903 228 A HA -0.284 4.035 4.320 -0.001 0.000 0.219 228 A C 1.578 179.203 177.584 0.068 0.000 1.191 228 A CA 2.524 54.604 52.037 0.071 0.000 0.638 228 A CB -0.708 18.324 19.000 0.054 0.000 0.823 228 A HN 0.710 nan 8.150 nan 0.000 0.451 229 D N -0.266 120.165 120.400 0.053 0.000 2.144 229 D HA -0.179 4.460 4.640 -0.001 0.000 0.199 229 D C 1.542 177.874 176.300 0.054 0.000 0.984 229 D CA 1.593 55.620 54.000 0.044 0.000 0.834 229 D CB -0.797 40.021 40.800 0.029 0.000 0.955 229 D HN 0.667 nan 8.370 nan 0.000 0.465 230 E N 0.072 120.313 120.200 0.068 0.000 2.216 230 E HA -0.000 4.349 4.350 -0.001 0.000 0.192 230 E C 2.318 179.000 176.600 0.136 0.000 0.988 230 E CA 0.107 56.559 56.400 0.087 0.000 0.834 230 E CB 0.051 29.800 29.700 0.082 0.000 0.772 230 E HN 0.314 nan 8.360 nan 0.000 0.479 231 R N 0.550 121.140 120.500 0.151 0.000 2.075 231 R HA -0.050 4.289 4.340 -0.001 0.000 0.232 231 R C 2.554 178.918 176.300 0.107 0.000 1.126 231 R CA 1.200 57.415 56.100 0.192 0.000 0.963 231 R CB -0.129 30.305 30.300 0.223 0.000 0.858 231 R HN -0.028 nan 8.270 nan 0.000 0.435 232 S N 1.096 116.841 115.700 0.074 0.000 2.356 232 S HA -0.121 4.348 4.470 -0.001 0.000 0.223 232 S C 1.794 176.403 174.600 0.014 0.000 1.032 232 S CA 0.993 59.211 58.200 0.031 0.000 1.005 232 S CB -0.266 62.951 63.200 0.029 0.000 0.867 232 S HN 0.174 nan 8.310 nan 0.000 0.449 233 L N 0.933 122.180 121.223 0.041 0.000 1.978 233 L HA -0.204 4.136 4.340 -0.001 0.000 0.218 233 L C 2.034 178.931 176.870 0.045 0.000 1.075 233 L CA 2.127 56.992 54.840 0.042 0.000 0.767 233 L CB -1.085 41.009 42.059 0.058 0.000 0.890 233 L HN 0.407 nan 8.230 nan 0.000 0.434 234 Y N -0.461 119.810 120.300 -0.049 0.000 2.114 234 Y HA -0.198 4.352 4.550 -0.001 0.000 0.284 234 Y C 2.226 178.026 175.900 -0.167 0.000 1.143 234 Y CA 2.178 60.217 58.100 -0.103 0.000 1.135 234 Y CB -0.383 37.982 38.460 -0.158 0.000 0.980 234 Y HN 0.237 nan 8.280 nan 0.000 0.499 235 L N -0.441 120.557 121.223 -0.376 0.000 2.179 235 L HA -0.110 4.230 4.340 -0.001 0.000 0.208 235 L C 1.714 178.424 176.870 -0.267 0.000 1.096 235 L CA 1.147 55.723 54.840 -0.439 0.000 0.779 235 L CB -0.351 41.559 42.059 -0.249 0.000 0.922 235 L HN 0.174 nan 8.230 nan 0.000 0.443 236 D N -0.754 119.552 120.400 -0.158 0.000 2.259 236 D HA -0.067 4.572 4.640 -0.001 0.000 0.216 236 D C 2.066 178.311 176.300 -0.092 0.000 0.961 236 D CA 0.767 54.708 54.000 -0.098 0.000 0.878 236 D CB 0.226 40.997 40.800 -0.049 0.000 1.009 236 D HN 0.199 nan 8.370 nan 0.000 0.490 237 E N 0.023 120.171 120.200 -0.087 0.000 2.251 237 E HA 0.154 4.504 4.350 -0.001 0.000 0.194 237 E C 2.229 178.793 176.600 -0.059 0.000 0.964 237 E CA 0.135 56.503 56.400 -0.052 0.000 0.868 237 E CB 0.751 30.440 29.700 -0.018 0.000 0.828 237 E HN 0.308 nan 8.360 nan 0.000 0.481 238 I N 0.255 120.757 120.570 -0.113 0.000 2.681 238 I HA -0.095 4.074 4.170 -0.001 0.000 0.247 238 I C 2.234 178.241 176.117 -0.183 0.000 1.091 238 I CA 0.102 61.350 61.300 -0.086 0.000 1.442 238 I CB -0.032 37.999 38.000 0.051 0.000 1.219 238 I HN 0.003 nan 8.210 nan 0.000 0.451 239 L N 2.533 123.475 121.223 -0.468 0.000 2.013 239 L HA -0.119 4.220 4.340 -0.001 0.000 0.212 239 L C -0.667 176.123 176.870 -0.134 0.000 1.073 239 L CA 2.536 57.135 54.840 -0.401 0.000 0.753 239 L CB -1.653 40.007 42.059 -0.665 0.000 0.890 239 L HN 0.069 nan 8.230 nan 0.000 0.432 240 P HA -0.160 nan 4.420 nan 0.000 0.215 240 P C 1.789 179.090 177.300 0.001 0.000 1.153 240 P CA 2.111 65.189 63.100 -0.036 0.000 0.853 240 P CB -0.247 31.430 31.700 -0.038 0.000 0.788 241 T N -1.925 112.628 114.554 -0.003 0.000 3.014 241 T HA -0.038 4.311 4.350 -0.001 0.000 0.263 241 T C 1.669 176.405 174.700 0.059 0.000 1.078 241 T CA 0.361 62.480 62.100 0.032 0.000 1.135 241 T CB -0.759 68.124 68.868 0.024 0.000 0.895 241 T HN -0.161 nan 8.240 nan 0.000 0.480 242 L N 1.553 122.795 121.223 0.033 0.000 2.017 242 L HA 0.029 4.369 4.340 -0.001 0.000 0.208 242 L C 2.601 179.425 176.870 -0.077 0.000 1.073 242 L CA 2.328 57.176 54.840 0.014 0.000 0.745 242 L CB -1.269 40.799 42.059 0.015 0.000 0.894 242 L HN 0.310 nan 8.230 nan 0.000 0.432 243 Q N -0.623 119.161 119.800 -0.026 0.000 2.045 243 Q HA -0.257 4.083 4.340 -0.001 0.000 0.206 243 Q C 2.522 178.566 176.000 0.074 0.000 0.991 243 Q CA 2.541 58.375 55.803 0.052 0.000 0.851 243 Q CB -0.744 28.076 28.738 0.138 0.000 0.911 243 Q HN 0.627 nan 8.270 nan 0.000 0.418 244 S N -1.080 114.676 115.700 0.093 0.000 2.365 244 S HA -0.186 4.283 4.470 -0.001 0.000 0.225 244 S C 1.911 176.636 174.600 0.208 0.000 1.039 244 S CA 1.729 60.011 58.200 0.137 0.000 1.033 244 S CB -1.028 62.242 63.200 0.118 0.000 0.887 244 S HN 0.666 nan 8.310 nan 0.000 0.447 245 G N 1.369 110.307 108.800 0.230 0.000 2.418 245 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.217 245 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.217 245 G C 1.498 176.553 174.900 0.257 0.000 1.158 245 G CA 1.106 46.438 45.100 0.388 0.000 0.771 245 G HN 0.450 nan 8.290 nan 0.000 0.545 246 M N 1.029 120.662 119.600 0.055 0.000 2.117 246 M HA -0.011 4.469 4.480 -0.001 0.000 0.262 246 M C 2.019 178.329 176.300 0.018 0.000 1.065 246 M CA 0.996 56.260 55.300 -0.059 0.000 1.114 246 M CB -1.050 31.407 32.600 -0.238 0.000 1.361 246 M HN 0.095 nan 8.290 nan 0.000 0.408 247 D N 0.101 120.554 120.400 0.088 0.000 2.123 247 D HA -0.173 4.467 4.640 -0.001 0.000 0.196 247 D C 1.788 178.137 176.300 0.082 0.000 0.992 247 D CA 1.053 55.110 54.000 0.095 0.000 0.833 247 D CB -0.514 40.360 40.800 0.123 0.000 0.954 247 D HN 0.330 nan 8.370 nan 0.000 0.455 248 F N 1.170 121.127 119.950 0.012 0.000 2.095 248 F HA -0.141 4.385 4.527 -0.002 0.000 0.298 248 F C 2.059 177.786 175.800 -0.121 0.000 1.104 248 F CA 1.261 59.258 58.000 -0.005 0.000 1.232 248 F CB -0.217 38.826 39.000 0.072 0.000 0.987 248 F HN -0.097 nan 8.300 nan 0.000 0.475 249 L N -0.106 121.007 121.223 -0.184 0.000 2.109 249 L HA -0.139 4.200 4.340 -0.001 0.000 0.207 249 L C 2.689 179.327 176.870 -0.387 0.000 1.086 249 L CA 1.273 55.850 54.840 -0.439 0.000 0.760 249 L CB -0.752 41.005 42.059 -0.504 0.000 0.910 249 L HN 0.116 nan 8.230 nan 0.000 0.437 250 R N 0.283 120.644 120.500 -0.232 0.000 2.096 250 R HA -0.154 4.185 4.340 -0.001 0.000 0.235 250 R C 1.149 177.341 176.300 -0.180 0.000 1.127 250 R CA 1.740 57.741 56.100 -0.165 0.000 0.968 250 R CB 0.069 30.335 30.300 -0.056 0.000 0.861 250 R HN 0.356 nan 8.270 nan 0.000 0.440 251 D N -0.991 119.285 120.400 -0.207 0.000 2.389 251 D HA 0.049 4.688 4.640 -0.001 0.000 0.206 251 D C 0.162 176.297 176.300 -0.276 0.000 1.055 251 D CA 0.354 54.243 54.000 -0.186 0.000 0.856 251 D CB 0.351 41.085 40.800 -0.110 0.000 0.957 251 D HN 0.247 nan 8.370 nan 0.000 0.509 252 N N 0.368 118.786 118.700 -0.470 0.000 2.365 252 N HA 0.096 4.835 4.740 -0.001 0.000 0.257 252 N C 1.485 176.696 175.510 -0.497 0.000 1.287 252 N CA -0.052 52.671 53.050 -0.546 0.000 0.882 252 N CB 1.622 39.548 38.487 -0.935 0.000 1.250 252 N HN 0.009 nan 8.380 nan 0.000 0.507 253 G N 3.065 111.618 108.800 -0.412 0.000 2.631 253 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.219 253 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.219 253 G C -0.785 173.949 174.900 -0.277 0.000 1.214 253 G CA 1.119 45.986 45.100 -0.387 0.000 0.785 253 G HN 0.267 nan 8.290 nan 0.000 0.596 254 P HA -0.012 nan 4.420 nan 0.000 0.218 254 P C 2.046 179.301 177.300 -0.076 0.000 1.148 254 P CA 1.846 64.889 63.100 -0.095 0.000 0.822 254 P CB -0.192 31.465 31.700 -0.071 0.000 0.784 255 A N -0.612 122.151 122.820 -0.096 0.000 2.070 255 A HA -0.093 4.226 4.320 -0.001 0.000 0.220 255 A C 1.925 179.522 177.584 0.021 0.000 1.159 255 A CA 2.063 54.080 52.037 -0.033 0.000 0.656 255 A CB -1.221 17.759 19.000 -0.033 0.000 0.800 255 A HN 0.253 nan 8.150 nan 0.000 0.453 256 V N -5.972 113.935 119.914 -0.012 0.000 3.502 256 V HA 0.593 4.712 4.120 -0.001 0.000 0.288 256 V C 1.135 177.294 176.094 0.110 0.000 1.461 256 V CA 0.647 63.012 62.300 0.108 0.000 1.029 256 V CB -0.435 31.517 31.823 0.215 0.000 0.843 256 V HN 1.468 nan 8.190 nan 0.000 0.438 257 G N 0.137 108.900 108.800 -0.061 0.000 2.140 257 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.211 257 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.211 257 G C 0.039 174.702 174.900 -0.396 0.000 1.013 257 G CA 0.022 45.057 45.100 -0.108 0.000 0.705 257 G HN 1.113 nan 8.290 nan 0.000 0.508 258 C N 1.575 120.438 119.300 -0.730 0.000 2.203 258 C HA 0.678 5.138 4.460 -0.001 0.000 0.325 258 C C 1.901 176.535 174.990 -0.594 0.000 1.156 258 C CA -0.952 57.329 59.018 -1.227 0.000 1.597 258 C CB -1.318 25.363 27.740 -1.765 0.000 2.148 258 C HN 0.365 nan 8.230 nan 0.000 0.472 259 Y N 3.108 123.162 120.300 -0.409 0.000 2.165 259 Y HA 0.025 4.574 4.550 -0.001 0.000 0.286 259 Y C 1.870 177.588 175.900 -0.303 0.000 1.155 259 Y CA 1.744 59.677 58.100 -0.277 0.000 1.164 259 Y CB -0.354 37.989 38.460 -0.195 0.000 0.978 259 Y HN 0.675 nan 8.280 nan 0.000 0.513 260 S N -0.611 115.001 115.700 -0.147 0.000 2.572 260 S HA 0.462 4.931 4.470 -0.001 0.000 0.274 260 S C -1.556 172.938 174.600 -0.176 0.000 1.150 260 S CA -0.840 57.267 58.200 -0.154 0.000 0.944 260 S CB 0.920 64.038 63.200 -0.136 0.000 1.071 260 S HN 0.280 nan 8.310 nan 0.000 0.479 261 N N 2.520 121.109 118.700 -0.185 0.000 2.346 261 N HA 0.550 5.289 4.740 -0.001 0.000 0.289 261 N C -1.308 174.155 175.510 -0.079 0.000 1.027 261 N CA -0.534 52.420 53.050 -0.159 0.000 0.864 261 N CB 1.127 39.462 38.487 -0.254 0.000 1.370 261 N HN 0.597 nan 8.380 nan 0.000 0.481 262 R N 2.270 122.738 120.500 -0.055 0.000 2.599 262 R HA 0.455 4.795 4.340 -0.001 0.000 0.295 262 R C -1.449 174.861 176.300 0.017 0.000 0.963 262 R CA -0.785 55.233 56.100 -0.136 0.000 0.883 262 R CB 1.682 31.786 30.300 -0.327 0.000 1.171 262 R HN 0.381 nan 8.270 nan 0.000 0.450 263 F N 4.281 124.135 119.950 -0.161 0.000 2.382 263 F HA 0.400 4.926 4.527 -0.001 0.000 0.361 263 F C -0.629 175.128 175.800 -0.072 0.000 1.109 263 F CA -1.255 56.712 58.000 -0.055 0.000 1.031 263 F CB 1.194 40.212 39.000 0.031 0.000 1.234 263 F HN 0.268 nan 8.300 nan 0.000 0.445 264 V N 3.767 123.532 119.914 -0.249 0.000 2.769 264 V HA 0.743 4.862 4.120 -0.001 0.000 0.312 264 V C -0.924 174.997 176.094 -0.287 0.000 1.061 264 V CA -1.035 61.105 62.300 -0.265 0.000 0.931 264 V CB 1.874 33.543 31.823 -0.257 0.000 1.010 264 V HN 0.768 nan 8.190 nan 0.000 0.433 265 R N 2.691 123.142 120.500 -0.082 0.000 2.514 265 R HA 0.507 4.846 4.340 -0.001 0.000 0.301 265 R C -0.215 176.197 176.300 0.186 0.000 0.962 265 R CA -0.244 55.872 56.100 0.027 0.000 0.882 265 R CB 1.135 31.416 30.300 -0.032 0.000 1.143 265 R HN 0.951 nan 8.270 nan 0.000 0.452 266 N N 2.922 121.732 118.700 0.183 0.000 2.479 266 N HA 0.270 5.010 4.740 -0.001 0.000 0.257 266 N C -0.517 175.141 175.510 0.246 0.000 1.232 266 N CA 0.138 53.319 53.050 0.218 0.000 0.920 266 N CB 0.609 39.216 38.487 0.200 0.000 1.105 266 N HN 0.491 nan 8.380 nan 0.000 0.444 267 I N -2.496 118.194 120.570 0.200 0.000 2.934 267 I HA 0.567 4.736 4.170 -0.001 0.000 0.306 267 I C -0.746 175.416 176.117 0.075 0.000 1.110 267 I CA -1.306 60.070 61.300 0.127 0.000 1.019 267 I CB 2.033 40.080 38.000 0.078 0.000 1.227 267 I HN 0.382 nan 8.210 nan 0.000 0.434 268 D N 2.701 123.117 120.400 0.026 0.000 2.433 268 D HA 0.140 4.779 4.640 -0.001 0.000 0.255 268 D C 0.858 177.162 176.300 0.007 0.000 1.226 268 D CA -0.505 53.504 54.000 0.015 0.000 1.015 268 D CB 1.069 41.867 40.800 -0.004 0.000 1.091 268 D HN 0.655 nan 8.370 nan 0.000 0.527 269 I N -0.211 120.362 120.570 0.005 0.000 2.423 269 I HA -0.233 3.936 4.170 -0.001 0.000 0.254 269 I C 0.872 176.973 176.117 -0.026 0.000 1.151 269 I CA 1.577 62.873 61.300 -0.007 0.000 1.421 269 I CB -0.294 37.701 38.000 -0.009 0.000 1.079 269 I HN 0.271 nan 8.210 nan 0.000 0.431 270 D N 0.367 120.746 120.400 -0.035 0.000 2.355 270 D HA 0.149 4.788 4.640 -0.001 0.000 0.218 270 D C 1.749 178.002 176.300 -0.079 0.000 1.004 270 D CA 1.040 55.008 54.000 -0.052 0.000 0.880 270 D CB 0.023 40.794 40.800 -0.048 0.000 0.911 270 D HN 0.459 nan 8.370 nan 0.000 0.528 271 G N 1.006 109.753 108.800 -0.089 0.000 2.131 271 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.223 271 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.223 271 G C -0.018 174.708 174.900 -0.292 0.000 0.990 271 G CA -0.499 44.506 45.100 -0.158 0.000 0.671 271 G HN 0.182 nan 8.290 nan 0.000 0.521 272 N N 0.361 118.940 118.700 -0.201 0.000 2.488 272 N HA 0.457 5.196 4.740 -0.001 0.000 0.274 272 N C 0.186 175.610 175.510 -0.142 0.000 1.111 272 N CA -0.074 52.852 53.050 -0.207 0.000 0.974 272 N CB 0.425 38.862 38.487 -0.084 0.000 1.089 272 N HN 0.036 nan 8.380 nan 0.000 0.465 273 F N 1.457 121.411 119.950 0.008 0.000 2.518 273 F HA 0.154 4.680 4.527 -0.001 0.000 0.359 273 F C 1.027 176.825 175.800 -0.004 0.000 1.118 273 F CA -0.101 57.913 58.000 0.023 0.000 1.287 273 F CB 0.183 39.212 39.000 0.049 0.000 1.132 273 F HN 0.128 nan 8.300 nan 0.000 0.587 274 L N 2.486 123.825 121.223 0.193 0.000 2.313 274 L HA 0.401 4.740 4.340 -0.001 0.000 0.268 274 L C 0.044 176.815 176.870 -0.166 0.000 1.010 274 L CA -0.982 53.861 54.840 0.005 0.000 0.814 274 L CB 1.076 43.124 42.059 -0.018 0.000 1.304 274 L HN 0.344 nan 8.230 nan 0.000 0.441 275 D N 2.580 122.713 120.400 -0.445 0.000 3.085 275 D HA 0.409 5.048 4.640 -0.001 0.000 0.243 275 D C -0.849 174.491 176.300 -1.601 0.000 1.232 275 D CA 0.347 53.595 54.000 -1.254 0.000 0.913 275 D CB -0.096 39.947 40.800 -1.261 0.000 1.108 275 D HN 0.071 nan 8.370 nan 0.000 0.468 276 L N 0.167 120.913 121.223 -0.794 0.000 2.455 276 L HA 0.407 4.746 4.340 -0.001 0.000 0.264 276 L C -0.025 176.941 176.870 0.160 0.000 0.968 276 L CA -0.557 54.150 54.840 -0.222 0.000 0.827 276 L CB 2.234 44.290 42.059 -0.005 0.000 1.317 276 L HN -0.065 nan 8.230 nan 0.000 0.407 277 S N 0.621 116.594 115.700 0.455 0.000 2.651 277 S HA 0.956 5.426 4.470 -0.001 0.000 0.279 277 S C -1.372 173.558 174.600 0.550 0.000 1.148 277 S CA -0.787 57.639 58.200 0.376 0.000 0.837 277 S CB 2.265 65.641 63.200 0.293 0.000 1.138 277 S HN 0.643 nan 8.310 nan 0.000 0.478 278 Y N -1.297 119.213 120.300 0.350 0.000 2.677 278 Y HA 0.568 5.118 4.550 -0.001 0.000 0.334 278 Y C -0.968 175.208 175.900 0.461 0.000 1.196 278 Y CA -1.160 57.175 58.100 0.391 0.000 1.059 278 Y CB 0.623 39.274 38.460 0.318 0.000 1.315 278 Y HN 0.859 nan 8.280 nan 0.000 0.455 279 N N 1.356 120.396 118.700 0.567 0.000 2.514 279 N HA 0.457 5.196 4.740 -0.001 0.000 0.277 279 N C -1.370 174.379 175.510 0.397 0.000 1.126 279 N CA -0.307 52.982 53.050 0.398 0.000 0.978 279 N CB 0.670 39.306 38.487 0.249 0.000 1.106 279 N HN 0.704 nan 8.380 nan 0.000 0.461 280 I N 2.125 122.845 120.570 0.250 0.000 2.411 280 I HA 0.326 4.495 4.170 -0.001 0.000 0.284 280 I C 0.226 176.378 176.117 0.058 0.000 1.012 280 I CA -0.673 60.732 61.300 0.174 0.000 1.119 280 I CB 1.843 39.926 38.000 0.139 0.000 1.261 280 I HN 0.511 nan 8.210 nan 0.000 0.448 281 G N 4.328 113.150 108.800 0.036 0.000 2.644 281 G HA2 0.537 4.497 3.960 -0.001 0.000 0.300 281 G HA3 0.537 4.497 3.960 -0.001 0.000 0.300 281 G C -1.213 173.688 174.900 0.002 0.000 1.395 281 G CA -0.433 44.685 45.100 0.031 0.000 0.964 281 G HN 0.536 nan 8.290 nan 0.000 0.511 282 H N 0.918 119.962 119.070 -0.043 0.000 2.527 282 H HA 0.512 5.067 4.556 -0.001 0.000 0.321 282 H C -0.899 174.322 175.328 -0.179 0.000 1.087 282 H CA 0.156 56.233 56.048 0.047 0.000 1.337 282 H CB 1.152 30.934 29.762 0.033 0.000 1.440 282 H HN 0.572 nan 8.280 nan 0.000 0.490 283 W N 0.631 121.912 121.300 -0.032 0.000 2.781 283 W HA 0.514 5.173 4.660 -0.002 0.000 0.345 283 W C 0.875 177.137 176.519 -0.430 0.000 1.085 283 W CA -0.781 56.414 57.345 -0.251 0.000 1.198 283 W CB 1.357 30.715 29.460 -0.170 0.000 1.423 283 W HN 0.718 nan 8.180 nan 0.000 0.532 284 A N 1.282 123.792 122.820 -0.517 0.000 1.972 284 A HA 0.094 4.413 4.320 -0.001 0.000 0.219 284 A C 0.655 178.280 177.584 0.068 0.000 1.169 284 A CA 1.833 53.604 52.037 -0.444 0.000 0.635 284 A CB -0.509 18.257 19.000 -0.390 0.000 0.810 284 A HN 0.602 nan 8.150 nan 0.000 0.446 285 S N -3.420 112.329 115.700 0.083 0.000 2.567 285 S HA 0.445 4.914 4.470 -0.001 0.000 0.270 285 S C 0.059 174.656 174.600 -0.005 0.000 1.152 285 S CA -0.156 58.084 58.200 0.065 0.000 0.835 285 S CB 0.671 63.902 63.200 0.052 0.000 1.115 285 S HN 0.442 nan 8.310 nan 0.000 0.459 286 L N 1.436 122.614 121.223 -0.076 0.000 2.083 286 L HA 0.071 4.410 4.340 -0.001 0.000 0.209 286 L C 1.510 178.289 176.870 -0.150 0.000 1.083 286 L CA 2.260 57.004 54.840 -0.160 0.000 0.752 286 L CB -1.207 40.717 42.059 -0.224 0.000 0.899 286 L HN 0.851 nan 8.230 nan 0.000 0.433 287 D N -0.970 119.379 120.400 -0.085 0.000 2.123 287 D HA -0.245 4.395 4.640 -0.001 0.000 0.196 287 D C 2.131 178.383 176.300 -0.080 0.000 0.992 287 D CA 1.430 55.392 54.000 -0.063 0.000 0.833 287 D CB -0.207 40.570 40.800 -0.037 0.000 0.954 287 D HN 0.456 nan 8.370 nan 0.000 0.455 288 Q N -0.566 119.202 119.800 -0.052 0.000 2.119 288 Q HA -0.063 4.276 4.340 -0.001 0.000 0.201 288 Q C 2.029 177.897 176.000 -0.221 0.000 0.972 288 Q CA 0.477 56.286 55.803 0.010 0.000 0.847 288 Q CB -0.073 28.779 28.738 0.190 0.000 0.903 288 Q HN 0.231 nan 8.270 nan 0.000 0.433 289 L N 0.988 121.827 121.223 -0.640 0.000 2.056 289 L HA -0.169 4.170 4.340 -0.001 0.000 0.207 289 L C 1.780 178.342 176.870 -0.513 0.000 1.078 289 L CA 1.829 55.926 54.840 -1.238 0.000 0.749 289 L CB -0.287 40.970 42.059 -1.337 0.000 0.901 289 L HN 0.142 nan 8.230 nan 0.000 0.433 290 E N -0.738 119.285 120.200 -0.295 0.000 2.070 290 E HA -0.241 4.108 4.350 -0.001 0.000 0.197 290 E C 2.221 178.731 176.600 -0.151 0.000 1.004 290 E CA 1.214 57.526 56.400 -0.147 0.000 0.805 290 E CB -0.095 29.560 29.700 -0.075 0.000 0.744 290 E HN 0.391 nan 8.360 nan 0.000 0.451 291 R N -0.023 120.406 120.500 -0.118 0.000 2.081 291 R HA -0.163 4.176 4.340 -0.001 0.000 0.235 291 R C 1.942 178.198 176.300 -0.074 0.000 1.131 291 R CA 1.184 57.230 56.100 -0.090 0.000 0.960 291 R CB -0.952 29.338 30.300 -0.017 0.000 0.856 291 R HN 0.383 nan 8.270 nan 0.000 0.436 292 W N 2.190 123.388 121.300 -0.169 0.000 2.355 292 W HA -0.215 4.444 4.660 -0.001 0.000 0.309 292 W C 2.326 178.755 176.519 -0.150 0.000 1.206 292 W CA 2.306 59.602 57.345 -0.082 0.000 1.284 292 W CB -0.288 29.199 29.460 0.045 0.000 1.145 292 W HN 0.175 nan 8.180 nan 0.000 0.502 293 S N 0.086 115.658 115.700 -0.214 0.000 2.428 293 S HA -0.217 4.252 4.470 -0.001 0.000 0.230 293 S C 1.526 175.751 174.600 -0.625 0.000 1.014 293 S CA 1.262 59.183 58.200 -0.466 0.000 0.957 293 S CB -0.797 62.222 63.200 -0.302 0.000 0.784 293 S HN 0.675 nan 8.310 nan 0.000 0.499 294 E N 1.370 121.063 120.200 -0.845 0.000 2.472 294 E HA 0.105 4.455 4.350 -0.001 0.000 0.196 294 E C 1.491 177.512 176.600 -0.965 0.000 1.033 294 E CA 0.714 56.202 56.400 -1.521 0.000 0.886 294 E CB 0.034 28.949 29.700 -1.309 0.000 0.944 294 E HN 0.653 nan 8.360 nan 0.000 0.492 295 S N -0.871 114.450 115.700 -0.631 0.000 2.631 295 S HA 0.034 4.503 4.470 -0.001 0.000 0.246 295 S C 0.557 174.915 174.600 -0.403 0.000 1.068 295 S CA -0.571 57.364 58.200 -0.443 0.000 0.995 295 S CB -0.414 62.609 63.200 -0.295 0.000 0.944 295 S HN 0.318 nan 8.310 nan 0.000 0.529 296 H N 3.260 121.938 119.070 -0.654 0.000 2.722 296 H HA 0.264 4.819 4.556 -0.001 0.000 0.328 296 H C -2.023 172.999 175.328 -0.509 0.000 1.067 296 H CA -1.201 54.445 56.048 -0.669 0.000 1.447 296 H CB 1.639 30.713 29.762 -1.147 0.000 1.469 296 H HN 0.089 nan 8.280 nan 0.000 0.544 297 P HA -0.164 nan 4.420 nan 0.000 0.218 297 P C 1.510 178.656 177.300 -0.257 0.000 1.148 297 P CA 1.805 64.653 63.100 -0.421 0.000 0.822 297 P CB 0.137 31.583 31.700 -0.424 0.000 0.784 298 T N -3.493 110.954 114.554 -0.178 0.000 2.668 298 T HA -0.245 4.104 4.350 -0.001 0.000 0.262 298 T C 1.907 176.622 174.700 0.024 0.000 1.045 298 T CA 1.204 63.330 62.100 0.044 0.000 1.152 298 T CB -1.593 67.448 68.868 0.290 0.000 0.864 298 T HN 0.164 nan 8.240 nan 0.000 0.419 299 H N 1.422 120.372 119.070 -0.200 0.000 2.352 299 H HA 0.016 4.571 4.556 -0.001 0.000 0.299 299 H C 2.298 177.609 175.328 -0.030 0.000 1.097 299 H CA 1.633 57.578 56.048 -0.171 0.000 1.311 299 H CB -0.237 29.239 29.762 -0.477 0.000 1.377 299 H HN 0.350 nan 8.280 nan 0.000 0.504 300 L N 0.135 121.260 121.223 -0.163 0.000 2.046 300 L HA -0.179 4.160 4.340 -0.001 0.000 0.208 300 L C 3.035 179.914 176.870 0.014 0.000 1.077 300 L CA 1.050 55.829 54.840 -0.100 0.000 0.747 300 L CB -0.471 41.481 42.059 -0.178 0.000 0.896 300 L HN 0.211 nan 8.230 nan 0.000 0.432 301 R N 0.867 121.350 120.500 -0.027 0.000 2.094 301 R HA -0.214 4.125 4.340 -0.001 0.000 0.239 301 R C 2.360 178.691 176.300 0.052 0.000 1.137 301 R CA 2.307 58.413 56.100 0.010 0.000 0.943 301 R CB -0.381 29.912 30.300 -0.012 0.000 0.850 301 R HN 0.511 nan 8.270 nan 0.000 0.433 302 I N -2.391 118.203 120.570 0.040 0.000 2.439 302 I HA -0.133 4.036 4.170 -0.001 0.000 0.251 302 I C 2.129 178.315 176.117 0.116 0.000 1.139 302 I CA 1.055 62.401 61.300 0.076 0.000 1.438 302 I CB -0.623 37.430 38.000 0.088 0.000 1.085 302 I HN 0.048 nan 8.210 nan 0.000 0.427 303 F N 3.616 123.486 119.950 -0.133 0.000 2.095 303 F HA -0.256 4.271 4.527 -0.001 0.000 0.298 303 F C 2.714 178.573 175.800 0.097 0.000 1.104 303 F CA 2.698 60.659 58.000 -0.065 0.000 1.232 303 F CB -0.600 38.306 39.000 -0.157 0.000 0.987 303 F HN 0.253 nan 8.300 nan 0.000 0.475 304 T N -3.203 111.480 114.554 0.215 0.000 2.867 304 T HA -0.137 4.212 4.350 -0.001 0.000 0.268 304 T C 1.882 176.657 174.700 0.126 0.000 1.057 304 T CA 1.659 63.831 62.100 0.120 0.000 1.136 304 T CB -1.118 67.825 68.868 0.125 0.000 0.874 304 T HN 0.298 nan 8.240 nan 0.000 0.466 305 T N 1.418 116.043 114.554 0.119 0.000 2.708 305 T HA 0.015 4.364 4.350 -0.001 0.000 0.266 305 T C 1.300 176.055 174.700 0.093 0.000 1.037 305 T CA 1.354 63.510 62.100 0.093 0.000 1.146 305 T CB -0.651 68.269 68.868 0.087 0.000 0.865 305 T HN 0.411 nan 8.240 nan 0.000 0.435 306 F N 1.273 121.215 119.950 -0.012 0.000 2.069 306 F HA -0.108 4.419 4.527 -0.001 0.000 0.298 306 F C 1.790 177.499 175.800 -0.152 0.000 1.113 306 F CA 1.122 59.067 58.000 -0.091 0.000 1.214 306 F CB -0.597 38.332 39.000 -0.118 0.000 0.978 306 F HN 0.065 nan 8.300 nan 0.000 0.474 307 F N 0.764 120.705 119.950 -0.016 0.000 2.192 307 F HA -0.208 4.318 4.527 -0.001 0.000 0.301 307 F C 2.713 178.459 175.800 -0.090 0.000 1.079 307 F CA 1.962 59.939 58.000 -0.038 0.000 1.303 307 F CB -0.832 38.163 39.000 -0.009 0.000 1.024 307 F HN -0.015 nan 8.300 nan 0.000 0.494 308 R N 0.335 120.884 120.500 0.081 0.000 2.119 308 R HA -0.052 4.287 4.340 -0.001 0.000 0.222 308 R C 1.845 178.092 176.300 -0.087 0.000 1.088 308 R CA 1.567 57.677 56.100 0.017 0.000 0.984 308 R CB -0.112 30.209 30.300 0.034 0.000 0.884 308 R HN 0.275 nan 8.270 nan 0.000 0.447 309 V N -3.046 116.750 119.914 -0.195 0.000 3.644 309 V HA 0.396 4.515 4.120 -0.001 0.000 0.267 309 V C 1.945 177.792 176.094 -0.413 0.000 1.277 309 V CA 0.646 62.798 62.300 -0.247 0.000 1.096 309 V CB 0.310 32.017 31.823 -0.194 0.000 0.828 309 V HN 0.235 nan 8.190 nan 0.000 0.446 310 A N 1.535 123.948 122.820 -0.679 0.000 1.927 310 A HA -0.153 4.166 4.320 -0.001 0.000 0.220 310 A C 2.491 179.819 177.584 -0.426 0.000 1.185 310 A CA 2.839 54.339 52.037 -0.894 0.000 0.639 310 A CB -1.061 17.195 19.000 -1.241 0.000 0.820 310 A HN 1.119 nan 8.150 nan 0.000 0.451 311 A N -1.350 121.321 122.820 -0.248 0.000 1.933 311 A HA 0.184 4.503 4.320 -0.001 0.000 0.218 311 A C 2.033 179.568 177.584 -0.082 0.000 1.175 311 A CA 1.862 53.833 52.037 -0.110 0.000 0.628 311 A CB -0.761 18.202 19.000 -0.062 0.000 0.814 311 A HN 1.056 nan 8.150 nan 0.000 0.444 312 G N -1.327 107.412 108.800 -0.103 0.000 3.735 312 G HA2 0.439 4.398 3.960 -0.001 0.000 0.283 312 G HA3 0.439 4.398 3.960 -0.001 0.000 0.283 312 G C 0.132 174.990 174.900 -0.070 0.000 1.007 312 G CA -0.448 44.614 45.100 -0.064 0.000 0.821 312 G HN 0.274 nan 8.290 nan 0.000 0.505 313 L N 1.555 122.708 121.223 -0.116 0.000 2.540 313 L HA 0.082 4.421 4.340 -0.001 0.000 0.276 313 L C 1.124 177.986 176.870 -0.014 0.000 1.212 313 L CA 0.300 55.091 54.840 -0.082 0.000 0.893 313 L CB 1.249 43.225 42.059 -0.139 0.000 1.138 313 L HN 0.225 nan 8.230 nan 0.000 0.491 314 S N 1.839 117.543 115.700 0.007 0.000 2.807 314 S HA 0.127 4.596 4.470 -0.001 0.000 0.247 314 S C 1.187 175.803 174.600 0.026 0.000 1.078 314 S CA -0.288 57.924 58.200 0.019 0.000 0.867 314 S CB 0.614 63.821 63.200 0.010 0.000 0.797 314 S HN 0.600 nan 8.310 nan 0.000 0.515 315 K N 0.164 120.579 120.400 0.026 0.000 2.511 315 K HA 0.348 4.667 4.320 -0.001 0.000 0.209 315 K C -0.334 176.280 176.600 0.023 0.000 1.301 315 K CA -0.179 56.115 56.287 0.012 0.000 0.967 315 K CB 0.344 32.848 32.500 0.007 0.000 1.109 315 K HN 0.139 nan 8.250 nan 0.000 0.561 316 L N 2.773 124.033 121.223 0.061 0.000 2.499 316 L HA 0.044 4.384 4.340 -0.001 0.000 0.273 316 L C -0.645 176.295 176.870 0.116 0.000 1.195 316 L CA 0.680 55.576 54.840 0.093 0.000 0.882 316 L CB 0.171 42.294 42.059 0.106 0.000 1.133 316 L HN -0.018 nan 8.230 nan 0.000 0.483 317 R N 6.021 126.583 120.500 0.103 0.000 2.388 317 R HA 0.640 4.979 4.340 -0.001 0.000 0.314 317 R C -1.336 175.211 176.300 0.411 0.000 0.959 317 R CA -0.484 55.697 56.100 0.135 0.000 0.851 317 R CB 1.092 31.140 30.300 -0.421 0.000 1.168 317 R HN 0.621 nan 8.270 nan 0.000 0.472 318 L N 4.202 125.809 121.223 0.641 0.000 2.362 318 L HA 0.674 5.013 4.340 -0.001 0.000 0.271 318 L C -0.902 176.310 176.870 0.571 0.000 1.002 318 L CA -1.143 54.004 54.840 0.510 0.000 0.818 318 L CB 1.387 43.654 42.059 0.346 0.000 1.298 318 L HN 0.608 nan 8.230 nan 0.000 0.420 319 Y N -0.223 120.230 120.300 0.256 0.000 2.713 319 Y HA 0.684 5.233 4.550 -0.001 0.000 0.335 319 Y C -1.176 174.735 175.900 0.018 0.000 1.222 319 Y CA -1.164 56.937 58.100 0.001 0.000 1.061 319 Y CB 1.257 39.802 38.460 0.141 0.000 1.314 319 Y HN 0.673 nan 8.280 nan 0.000 0.453 320 H N -0.635 118.360 119.070 -0.125 0.000 3.017 320 H HA 0.721 5.276 4.556 -0.001 0.000 0.346 320 H C -2.028 173.276 175.328 -0.040 0.000 1.286 320 H CA -0.958 55.030 56.048 -0.100 0.000 1.120 320 H CB 2.941 32.654 29.762 -0.081 0.000 1.860 320 H HN 0.907 nan 8.280 nan 0.000 0.542 321 E N 1.643 122.019 120.200 0.294 0.000 2.275 321 E HA 0.546 4.895 4.350 -0.001 0.000 0.270 321 E C -1.632 175.025 176.600 0.095 0.000 0.882 321 E CA -1.113 55.414 56.400 0.213 0.000 0.758 321 E CB 3.115 32.952 29.700 0.227 0.000 1.195 321 E HN 0.342 nan 8.360 nan 0.000 0.419 322 V N 1.795 121.738 119.914 0.048 0.000 2.638 322 V HA 0.535 4.654 4.120 -0.001 0.000 0.306 322 V C -0.613 175.605 176.094 0.206 0.000 1.052 322 V CA -0.658 61.677 62.300 0.059 0.000 0.885 322 V CB 1.889 33.699 31.823 -0.021 0.000 0.999 322 V HN 0.819 nan 8.190 nan 0.000 0.424 323 S N 2.344 118.188 115.700 0.240 0.000 2.570 323 S HA 0.864 5.333 4.470 -0.001 0.000 0.286 323 S C -0.533 173.947 174.600 -0.199 0.000 1.099 323 S CA -0.768 57.561 58.200 0.215 0.000 0.913 323 S CB 2.255 65.630 63.200 0.292 0.000 1.085 323 S HN 1.021 nan 8.310 nan 0.000 0.480 324 V N -0.264 119.490 119.914 -0.265 0.000 2.823 324 V HA 0.923 5.042 4.120 -0.001 0.000 0.312 324 V C -1.596 174.144 176.094 -0.589 0.000 1.072 324 V CA -0.993 60.920 62.300 -0.645 0.000 0.937 324 V CB 1.076 32.709 31.823 -0.316 0.000 1.013 324 V HN 0.754 nan 8.190 nan 0.000 0.430 325 F N 0.290 120.332 119.950 0.154 0.000 2.576 325 F HA 0.692 5.218 4.527 -0.001 0.000 0.313 325 F C -0.128 175.737 175.800 0.110 0.000 1.078 325 F CA -1.047 57.037 58.000 0.139 0.000 0.921 325 F CB 0.918 40.002 39.000 0.140 0.000 1.232 325 F HN 0.438 nan 8.300 nan 0.000 0.459 326 D N 0.854 121.417 120.400 0.273 0.000 2.399 326 D HA 0.263 4.902 4.640 -0.001 0.000 0.241 326 D C 1.156 177.577 176.300 0.203 0.000 1.133 326 D CA 0.238 54.355 54.000 0.195 0.000 0.890 326 D CB 1.265 42.152 40.800 0.145 0.000 1.201 326 D HN 0.715 nan 8.370 nan 0.000 0.432 327 A N 2.137 125.060 122.820 0.172 0.000 1.940 327 A HA -0.245 4.074 4.320 -0.001 0.000 0.221 327 A C 1.970 179.613 177.584 0.099 0.000 1.190 327 A CA 2.502 54.629 52.037 0.151 0.000 0.647 327 A CB -0.762 18.329 19.000 0.151 0.000 0.821 327 A HN 0.618 nan 8.150 nan 0.000 0.457 328 A N -1.354 121.516 122.820 0.084 0.000 2.209 328 A HA -0.005 4.314 4.320 -0.001 0.000 0.212 328 A C 1.132 178.731 177.584 0.024 0.000 1.158 328 A CA 1.318 53.384 52.037 0.047 0.000 0.742 328 A CB -0.194 18.833 19.000 0.045 0.000 0.790 328 A HN 0.429 nan 8.150 nan 0.000 0.472 329 D N -0.073 120.355 120.400 0.046 0.000 2.463 329 D HA 0.153 4.792 4.640 -0.001 0.000 0.224 329 D C -0.221 176.021 176.300 -0.097 0.000 1.174 329 D CA 0.275 54.286 54.000 0.018 0.000 0.829 329 D CB 0.339 41.206 40.800 0.112 0.000 0.993 329 D HN 0.573 nan 8.370 nan 0.000 0.497 330 Q N 0.615 120.323 119.800 -0.154 0.000 2.372 330 Q HA 0.634 4.973 4.340 -0.001 0.000 0.273 330 Q C -1.007 174.721 176.000 -0.452 0.000 1.078 330 Q CA -0.663 54.905 55.803 -0.392 0.000 0.806 330 Q CB 3.299 31.851 28.738 -0.309 0.000 1.332 330 Q HN 0.022 nan 8.270 nan 0.000 0.435 331 L N 2.524 123.341 121.223 -0.677 0.000 2.482 331 L HA 0.476 4.815 4.340 -0.001 0.000 0.269 331 L C -2.007 174.516 176.870 -0.579 0.000 0.967 331 L CA -0.554 54.005 54.840 -0.468 0.000 0.851 331 L CB 1.236 43.153 42.059 -0.237 0.000 1.242 331 L HN 0.631 nan 8.230 nan 0.000 0.404 332 Y N 3.096 123.403 120.300 0.012 0.000 2.555 332 Y HA 0.466 5.015 4.550 -0.001 0.000 0.326 332 Y C -0.192 175.729 175.900 0.035 0.000 0.984 332 Y CA -0.755 57.346 58.100 0.003 0.000 1.298 332 Y CB 1.198 39.731 38.460 0.121 0.000 1.094 332 Y HN 0.438 nan 8.280 nan 0.000 0.500 333 E N 2.622 122.835 120.200 0.022 0.000 2.179 333 E HA 0.464 4.813 4.350 -0.001 0.000 0.275 333 E C -1.536 175.070 176.600 0.010 0.000 0.945 333 E CA -0.971 55.536 56.400 0.179 0.000 0.792 333 E CB 1.773 31.710 29.700 0.396 0.000 1.125 333 E HN 0.493 nan 8.360 nan 0.000 0.397 334 Y N 1.796 122.290 120.300 0.322 0.000 2.373 334 Y HA 0.428 4.977 4.550 -0.001 0.000 0.336 334 Y C -0.277 175.724 175.900 0.169 0.000 0.979 334 Y CA -0.692 57.570 58.100 0.271 0.000 1.080 334 Y CB 1.306 39.841 38.460 0.124 0.000 1.190 334 Y HN 0.337 nan 8.280 nan 0.000 0.446 335 I N 3.793 124.536 120.570 0.288 0.000 2.410 335 I HA 0.280 4.450 4.170 -0.001 0.000 0.286 335 I C -0.416 175.795 176.117 0.157 0.000 1.009 335 I CA -0.827 60.550 61.300 0.127 0.000 1.111 335 I CB 1.254 39.224 38.000 -0.050 0.000 1.262 335 I HN 0.680 nan 8.210 nan 0.000 0.443 336 N N 2.902 121.660 118.700 0.097 0.000 2.721 336 N HA -0.167 4.573 4.740 -0.001 0.000 0.249 336 N C -0.715 174.838 175.510 0.072 0.000 1.072 336 N CA 0.594 53.687 53.050 0.072 0.000 0.710 336 N CB -1.200 37.325 38.487 0.063 0.000 0.993 336 N HN 0.503 nan 8.380 nan 0.000 0.547 337 C N 0.703 120.047 119.300 0.073 0.000 2.370 337 C HA 0.368 4.827 4.460 -0.001 0.000 0.354 337 C C 1.133 176.022 174.990 -0.168 0.000 1.218 337 C CA -1.002 57.999 59.018 -0.029 0.000 2.154 337 C CB 0.192 27.971 27.740 0.065 0.000 2.391 337 C HN 0.550 nan 8.230 nan 0.000 0.540 338 H N 1.024 119.933 119.070 -0.270 0.000 2.852 338 H HA 0.150 4.705 4.556 -0.001 0.000 0.362 338 H C -2.293 172.881 175.328 -0.258 0.000 1.122 338 H CA -1.273 54.584 56.048 -0.318 0.000 1.419 338 H CB -0.371 29.026 29.762 -0.609 0.000 1.401 338 H HN 0.342 nan 8.280 nan 0.000 0.609 339 P HA -0.043 nan 4.420 nan 0.000 0.226 339 P C 1.029 178.236 177.300 -0.155 0.000 1.146 339 P CA 1.883 64.907 63.100 -0.128 0.000 0.773 339 P CB 0.110 31.769 31.700 -0.069 0.000 0.772 340 G N -1.761 107.031 108.800 -0.014 0.000 3.434 340 G HA2 0.039 3.998 3.960 -0.001 0.000 0.258 340 G HA3 0.039 3.998 3.960 -0.001 0.000 0.258 340 G C 0.093 174.861 174.900 -0.220 0.000 1.128 340 G CA 0.042 45.118 45.100 -0.040 0.000 0.792 340 G HN 0.139 nan 8.290 nan 0.000 0.539 341 T N 1.032 115.240 114.554 -0.577 0.000 2.817 341 T HA 0.493 4.843 4.350 -0.001 0.000 0.293 341 T C 1.449 175.810 174.700 -0.565 0.000 0.964 341 T CA 0.483 62.217 62.100 -0.610 0.000 1.085 341 T CB 1.393 69.847 68.868 -0.689 0.000 0.921 341 T HN 0.613 nan 8.240 nan 0.000 0.502 342 G N 3.488 112.048 108.800 -0.399 0.000 2.698 342 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.337 342 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.337 342 G C 1.038 175.680 174.900 -0.429 0.000 1.286 342 G CA 0.668 45.557 45.100 -0.353 0.000 1.000 342 G HN 0.604 nan 8.290 nan 0.000 0.547 343 M N 0.887 120.207 119.600 -0.466 0.000 2.619 343 M HA 0.271 4.750 4.480 -0.001 0.000 0.251 343 M C 2.607 178.605 176.300 -0.504 0.000 1.106 343 M CA 0.530 55.521 55.300 -0.515 0.000 1.086 343 M CB -1.183 31.070 32.600 -0.579 0.000 1.465 343 M HN 0.438 nan 8.290 nan 0.000 0.506 344 L N -0.700 120.107 121.223 -0.693 0.000 2.131 344 L HA -0.206 4.134 4.340 -0.001 0.000 0.210 344 L C 2.712 179.365 176.870 -0.362 0.000 1.092 344 L CA 1.077 55.578 54.840 -0.565 0.000 0.759 344 L CB -0.667 40.968 42.059 -0.705 0.000 0.903 344 L HN 0.331 nan 8.230 nan 0.000 0.435 345 R N 0.443 120.742 120.500 -0.336 0.000 2.075 345 R HA -0.175 4.164 4.340 -0.001 0.000 0.230 345 R C 1.297 177.476 176.300 -0.202 0.000 1.140 345 R CA 2.109 58.072 56.100 -0.229 0.000 0.928 345 R CB -0.015 30.166 30.300 -0.198 0.000 0.834 345 R HN 0.270 nan 8.270 nan 0.000 0.429 346 D N -0.254 120.004 120.400 -0.236 0.000 2.349 346 D HA 0.147 4.787 4.640 -0.001 0.000 0.214 346 D C -0.436 175.712 176.300 -0.253 0.000 1.063 346 D CA 0.212 54.084 54.000 -0.213 0.000 0.847 346 D CB 0.591 41.282 40.800 -0.182 0.000 0.933 346 D HN 0.284 nan 8.370 nan 0.000 0.513 347 A N 1.193 123.850 122.820 -0.271 0.000 2.492 347 A HA 0.329 4.648 4.320 -0.001 0.000 0.254 347 A C 0.806 178.307 177.584 -0.138 0.000 1.091 347 A CA -0.432 51.476 52.037 -0.214 0.000 0.768 347 A CB 0.168 19.051 19.000 -0.195 0.000 1.028 347 A HN 0.090 nan 8.150 nan 0.000 0.498 348 V N 1.635 121.488 119.914 -0.101 0.000 2.924 348 V HA 0.472 4.591 4.120 -0.001 0.000 0.305 348 V C 0.881 176.943 176.094 -0.053 0.000 1.073 348 V CA 0.625 62.885 62.300 -0.067 0.000 1.098 348 V CB 0.757 32.552 31.823 -0.046 0.000 1.000 348 V HN 1.072 nan 8.190 nan 0.000 0.484 349 T N 0.211 114.739 114.554 -0.043 0.000 3.092 349 T HA 0.459 4.808 4.350 -0.001 0.000 0.258 349 T C 0.435 175.123 174.700 -0.020 0.000 1.031 349 T CA 0.215 62.296 62.100 -0.032 0.000 0.925 349 T CB -0.799 68.048 68.868 -0.035 0.000 1.036 349 T HN 0.878 nan 8.240 nan 0.000 0.544 350 I N 0.000 120.559 120.570 -0.019 0.000 2.984 350 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 350 I CA 0.000 61.293 61.300 -0.012 0.000 1.566 350 I CB 0.000 37.997 38.000 -0.005 0.000 1.214 350 I HN 0.000 nan 8.210 nan 0.000 0.494