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 3gfb_1_C DATA FIRST_RESID 3 DATA SEQUENCE EKMQAIMKTK PAYGAELVEV DVPKPGPGEV LIKVLATSIC GTDLHIYEWN DATA SEQUENCE EWAQSRIKPP QIMGHEVAGE VVEVGPGVED LQVGDYISVE THIVCGKCYA DATA SEQUENCE cKHNRYHVcQ NTKIFGVDMD GVFAHYAIVP AKNAWKNPKD MPPEYAALQE DATA SEQUENCE PLGNAVDTVL AGPIAGRSTL ITGAGPLGLL GIAVAKASGA YPVIVSEPSE DATA SEQUENCE FRRKLAKKVG ADYVVNPFEE DPVKFVMDIT DGAGVEVFLE FSGAPKALEQ DATA SEQUENCE GLKAVTPGGR VSLLGLFPRE VTIDFNNLII FKALEVHGIT GRHLWETWYT DATA SEQUENCE VSSLIQSGKL NLDPIITHKY KGFDKFEEAF ELMRAGKTGK VVFFPHK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.606 176.600 0.011 0.000 1.382 3 E CA 0.000 56.389 56.400 -0.018 0.000 0.976 3 E CB 0.000 29.659 29.700 -0.069 0.000 0.812 4 K N 3.407 123.826 120.400 0.031 0.000 2.164 4 K HA 0.588 4.908 4.320 0.001 0.000 0.258 4 K C -0.033 176.634 176.600 0.112 0.000 0.951 4 K CA -0.507 55.815 56.287 0.059 0.000 0.844 4 K CB 1.376 33.903 32.500 0.045 0.000 1.099 4 K HN 0.647 nan 8.250 nan 0.000 0.435 5 M N -0.232 119.467 119.600 0.164 0.000 2.644 5 M HA 0.458 4.938 4.480 0.001 0.000 0.304 5 M C -0.670 175.794 176.300 0.274 0.000 1.215 5 M CA -0.846 54.629 55.300 0.293 0.000 0.871 5 M CB 2.038 34.892 32.600 0.424 0.000 1.740 5 M HN 0.207 nan 8.290 nan 0.000 0.464 6 Q N 1.293 121.366 119.800 0.455 0.000 2.267 6 Q HA 0.679 5.020 4.340 0.001 0.000 0.255 6 Q C -0.781 175.249 176.000 0.049 0.000 0.923 6 Q CA -0.473 55.480 55.803 0.250 0.000 0.925 6 Q CB 1.694 30.645 28.738 0.355 0.000 1.195 6 Q HN 0.786 nan 8.270 nan 0.000 0.417 7 A N 3.059 125.812 122.820 -0.112 0.000 2.354 7 A HA 0.670 4.991 4.320 0.001 0.000 0.321 7 A C -0.661 176.632 177.584 -0.485 0.000 1.125 7 A CA -0.788 51.071 52.037 -0.298 0.000 0.799 7 A CB 0.929 19.834 19.000 -0.158 0.000 1.293 7 A HN 0.752 nan 8.150 nan 0.000 0.452 8 I N 1.435 121.636 120.570 -0.615 0.000 2.304 8 I HA 0.351 4.521 4.170 0.001 0.000 0.291 8 I C -0.115 175.844 176.117 -0.264 0.000 1.018 8 I CA 0.288 61.252 61.300 -0.559 0.000 1.260 8 I CB 1.059 38.655 38.000 -0.674 0.000 1.390 8 I HN 0.689 nan 8.210 nan 0.000 0.475 9 M N 6.506 125.960 119.600 -0.244 0.000 2.393 9 M HA 0.378 4.859 4.480 0.001 0.000 0.316 9 M C -0.646 175.574 176.300 -0.133 0.000 1.087 9 M CA -0.798 54.407 55.300 -0.157 0.000 0.937 9 M CB 1.622 34.135 32.600 -0.145 0.000 1.668 9 M HN 0.206 nan 8.290 nan 0.000 0.438 10 K N 2.123 122.451 120.400 -0.119 0.000 2.250 10 K HA 0.264 4.584 4.320 0.001 0.000 0.280 10 K C 0.581 177.063 176.600 -0.197 0.000 1.098 10 K CA 0.096 56.283 56.287 -0.167 0.000 0.916 10 K CB 0.316 32.730 32.500 -0.144 0.000 1.209 10 K HN 0.780 nan 8.250 nan 0.000 0.461 11 T N 0.815 115.249 114.554 -0.201 0.000 2.814 11 T HA 0.083 4.433 4.350 0.001 0.000 0.254 11 T C 0.027 174.601 174.700 -0.209 0.000 1.037 11 T CA 0.598 62.596 62.100 -0.171 0.000 1.143 11 T CB -0.049 68.745 68.868 -0.124 0.000 0.866 11 T HN 0.380 nan 8.240 nan 0.000 0.431 12 K N 0.849 121.077 120.400 -0.286 0.000 2.400 12 K HA 0.578 4.899 4.320 0.001 0.000 0.246 12 K C -2.367 173.850 176.600 -0.639 0.000 0.995 12 K CA -2.518 53.570 56.287 -0.331 0.000 0.840 12 K CB 1.044 33.407 32.500 -0.227 0.000 1.293 12 K HN -0.277 nan 8.250 nan 0.000 0.445 13 P HA -0.412 nan 4.420 nan 0.000 0.245 13 P C -0.531 176.077 177.300 -1.154 0.000 0.778 13 P CA 2.186 64.786 63.100 -0.833 0.000 1.113 13 P CB -0.326 31.295 31.700 -0.131 0.000 0.760 14 A N -2.393 120.174 122.820 -0.421 0.000 2.058 14 A HA -0.235 4.086 4.320 0.001 0.000 0.326 14 A C 0.346 177.783 177.584 -0.245 0.000 1.437 14 A CA 0.522 52.409 52.037 -0.250 0.000 1.586 14 A CB -1.727 17.160 19.000 -0.188 0.000 0.774 14 A HN 0.382 nan 8.150 nan 0.000 0.291 15 Y N 1.931 122.159 120.300 -0.121 0.000 2.914 15 Y HA 0.281 4.831 4.550 0.000 0.000 0.348 15 Y C 1.301 176.980 175.900 -0.369 0.000 1.278 15 Y CA 1.941 59.938 58.100 -0.171 0.000 1.491 15 Y CB 0.177 38.566 38.460 -0.118 0.000 1.334 15 Y HN 2.592 nan 8.280 nan 0.000 0.650 16 G N 1.282 109.339 108.800 -1.238 0.000 2.698 16 G HA2 0.372 4.332 3.960 0.001 0.000 0.225 16 G HA3 0.372 4.332 3.960 0.001 0.000 0.225 16 G C -1.289 173.219 174.900 -0.652 0.000 1.345 16 G CA -0.382 44.045 45.100 -1.121 0.000 0.871 16 G HN 1.687 nan 8.290 nan 0.000 0.540 17 A N -1.001 121.748 122.820 -0.119 0.000 2.568 17 A HA 0.902 5.223 4.320 0.001 0.000 0.291 17 A C -0.871 176.834 177.584 0.201 0.000 1.159 17 A CA 0.003 52.089 52.037 0.081 0.000 0.679 17 A CB 1.543 20.684 19.000 0.235 0.000 1.285 17 A HN 1.040 nan 8.150 nan 0.000 0.428 18 E N 0.283 120.490 120.200 0.012 0.000 2.260 18 E HA 0.300 4.651 4.350 0.001 0.000 0.266 18 E C -1.741 174.717 176.600 -0.236 0.000 0.887 18 E CA -0.846 55.557 56.400 0.005 0.000 0.777 18 E CB 2.230 31.915 29.700 -0.024 0.000 1.205 18 E HN 0.424 nan 8.360 nan 0.000 0.414 19 L N 5.069 126.152 121.223 -0.234 0.000 2.462 19 L HA 0.080 4.421 4.340 0.001 0.000 0.283 19 L C -0.224 176.594 176.870 -0.087 0.000 1.166 19 L CA 0.051 54.728 54.840 -0.272 0.000 0.964 19 L CB -0.070 41.920 42.059 -0.115 0.000 1.294 19 L HN 0.370 nan 8.230 nan 0.000 0.449 20 V N 2.467 122.315 119.914 -0.109 0.000 3.211 20 V HA 0.611 4.732 4.120 0.001 0.000 0.319 20 V C -0.173 175.914 176.094 -0.012 0.000 1.096 20 V CA -0.789 61.484 62.300 -0.045 0.000 1.029 20 V CB 1.703 33.494 31.823 -0.053 0.000 1.137 20 V HN 0.754 nan 8.190 nan 0.000 0.453 21 E N 0.436 120.643 120.200 0.012 0.000 2.171 21 E HA 0.632 4.983 4.350 0.001 0.000 0.271 21 E C -1.209 175.410 176.600 0.032 0.000 0.916 21 E CA -0.630 55.794 56.400 0.039 0.000 0.774 21 E CB 2.011 31.736 29.700 0.042 0.000 1.128 21 E HN 1.062 nan 8.360 nan 0.000 0.403 22 V N 0.744 120.689 119.914 0.052 0.000 3.159 22 V HA 0.464 4.584 4.120 0.001 0.000 0.308 22 V C -0.901 175.228 176.094 0.059 0.000 1.190 22 V CA -1.098 61.228 62.300 0.043 0.000 1.037 22 V CB 1.964 33.803 31.823 0.026 0.000 1.060 22 V HN 0.530 nan 8.190 nan 0.000 0.437 23 D N 2.133 122.558 120.400 0.043 0.000 2.358 23 D HA 0.310 4.951 4.640 0.001 0.000 0.258 23 D C 0.345 176.677 176.300 0.054 0.000 1.223 23 D CA 0.352 54.375 54.000 0.039 0.000 0.886 23 D CB 1.213 42.028 40.800 0.025 0.000 1.120 23 D HN 0.616 nan 8.370 nan 0.000 0.482 24 V N 6.027 125.975 119.914 0.057 0.000 2.678 24 V HA -0.051 4.069 4.120 0.001 0.000 0.304 24 V C -1.288 174.831 176.094 0.041 0.000 1.086 24 V CA -0.569 61.765 62.300 0.057 0.000 1.246 24 V CB -0.257 31.540 31.823 -0.043 0.000 0.861 24 V HN 0.555 nan 8.190 nan 0.000 0.491 25 P HA 0.354 nan 4.420 nan 0.000 0.312 25 P C -0.898 176.425 177.300 0.039 0.000 1.308 25 P CA -0.750 62.383 63.100 0.055 0.000 0.743 25 P CB 0.630 32.375 31.700 0.075 0.000 1.364 26 K N 0.329 120.751 120.400 0.038 0.000 2.530 26 K HA 0.369 4.689 4.320 0.001 0.000 0.230 26 K C -2.495 174.124 176.600 0.033 0.000 1.002 26 K CA -2.605 53.697 56.287 0.026 0.000 1.014 26 K CB -0.576 31.935 32.500 0.019 0.000 1.286 26 K HN 0.123 nan 8.250 nan 0.000 0.480 27 P HA -0.013 nan 4.420 nan 0.000 0.253 27 P C 0.126 177.442 177.300 0.026 0.000 1.159 27 P CA 0.486 63.607 63.100 0.035 0.000 0.779 27 P CB 0.443 32.161 31.700 0.029 0.000 0.745 28 G N 4.793 113.610 108.800 0.029 0.000 2.531 28 G HA2 0.487 4.447 3.960 0.001 0.000 0.281 28 G HA3 0.487 4.447 3.960 0.001 0.000 0.281 28 G C -2.706 172.205 174.900 0.018 0.000 1.382 28 G CA -1.589 43.525 45.100 0.023 0.000 1.045 28 G HN 0.249 nan 8.290 nan 0.000 0.533 29 P HA 0.197 nan 4.420 nan 0.000 0.268 29 P C 0.748 178.055 177.300 0.012 0.000 1.204 29 P CA 1.209 64.316 63.100 0.012 0.000 0.768 29 P CB 0.831 32.538 31.700 0.012 0.000 0.842 30 G N 1.577 110.381 108.800 0.006 0.000 2.233 30 G HA2 -0.263 3.697 3.960 0.001 0.000 0.270 30 G HA3 -0.263 3.697 3.960 0.001 0.000 0.270 30 G C -0.178 174.722 174.900 -0.000 0.000 1.011 30 G CA 0.097 45.197 45.100 0.001 0.000 0.762 30 G HN 0.605 nan 8.290 nan 0.000 0.511 31 E N -1.392 118.810 120.200 0.004 0.000 2.312 31 E HA 0.679 5.029 4.350 0.001 0.000 0.267 31 E C 0.109 176.713 176.600 0.006 0.000 0.894 31 E CA -0.637 55.767 56.400 0.007 0.000 0.773 31 E CB 2.817 32.533 29.700 0.026 0.000 1.241 31 E HN 0.619 nan 8.360 nan 0.000 0.432 32 V N -0.900 119.018 119.914 0.007 0.000 3.155 32 V HA 0.769 4.890 4.120 0.001 0.000 0.313 32 V C -1.163 174.958 176.094 0.046 0.000 1.162 32 V CA -1.033 61.277 62.300 0.017 0.000 1.048 32 V CB 1.761 33.586 31.823 0.003 0.000 1.092 32 V HN 0.569 nan 8.190 nan 0.000 0.447 33 L N 1.957 123.221 121.223 0.068 0.000 2.422 33 L HA 0.929 5.269 4.340 0.001 0.000 0.264 33 L C -0.970 175.988 176.870 0.147 0.000 0.984 33 L CA -0.434 54.477 54.840 0.118 0.000 0.819 33 L CB 1.890 44.017 42.059 0.113 0.000 1.330 33 L HN 0.970 nan 8.230 nan 0.000 0.410 34 I N 0.307 121.001 120.570 0.207 0.000 2.802 34 I HA 0.528 4.699 4.170 0.001 0.000 0.298 34 I C -1.113 175.162 176.117 0.264 0.000 1.176 34 I CA -0.833 60.584 61.300 0.194 0.000 1.025 34 I CB 1.949 40.034 38.000 0.141 0.000 1.243 34 I HN 0.646 nan 8.210 nan 0.000 0.424 35 K N 4.702 125.224 120.400 0.203 0.000 2.316 35 K HA 0.383 4.703 4.320 0.001 0.000 0.289 35 K C -0.950 175.655 176.600 0.009 0.000 1.070 35 K CA -0.464 55.818 56.287 -0.007 0.000 0.928 35 K CB 1.076 33.548 32.500 -0.046 0.000 1.039 35 K HN 0.682 nan 8.250 nan 0.000 0.480 36 V N 7.599 127.546 119.914 0.055 0.000 2.446 36 V HA -0.023 4.098 4.120 0.001 0.000 0.276 36 V C 1.422 177.662 176.094 0.243 0.000 1.030 36 V CA 0.159 62.571 62.300 0.187 0.000 1.033 36 V CB 0.538 32.504 31.823 0.238 0.000 0.993 36 V HN 0.814 nan 8.190 nan 0.000 0.477 37 L N 4.152 125.511 121.223 0.225 0.000 2.202 37 L HA 0.410 4.751 4.340 0.001 0.000 0.205 37 L C 0.999 178.069 176.870 0.333 0.000 1.083 37 L CA 0.955 55.953 54.840 0.264 0.000 0.790 37 L CB -0.043 42.151 42.059 0.226 0.000 0.942 37 L HN 0.731 nan 8.230 nan 0.000 0.452 38 A N -1.063 121.895 122.820 0.230 0.000 2.547 38 A HA 0.669 4.990 4.320 0.001 0.000 0.297 38 A C -0.803 176.837 177.584 0.093 0.000 1.056 38 A CA -0.271 51.784 52.037 0.030 0.000 0.688 38 A CB 1.913 20.904 19.000 -0.016 0.000 1.282 38 A HN -0.127 nan 8.150 nan 0.000 0.400 39 T N 0.420 115.016 114.554 0.070 0.000 3.295 39 T HA 0.603 4.954 4.350 0.001 0.000 0.331 39 T C -1.175 173.656 174.700 0.219 0.000 1.142 39 T CA -0.096 62.149 62.100 0.242 0.000 1.078 39 T CB 1.205 70.339 68.868 0.444 0.000 1.150 39 T HN 1.083 nan 8.240 nan 0.000 0.465 40 S N 3.504 119.318 115.700 0.190 0.000 2.532 40 S HA 0.777 5.248 4.470 0.001 0.000 0.301 40 S C -0.315 174.400 174.600 0.191 0.000 1.083 40 S CA -0.791 57.455 58.200 0.076 0.000 1.025 40 S CB 0.522 63.709 63.200 -0.021 0.000 1.056 40 S HN 0.634 nan 8.310 nan 0.000 0.494 41 I N 3.532 124.153 120.570 0.085 0.000 2.365 41 I HA 0.413 4.583 4.170 0.001 0.000 0.291 41 I C 0.505 176.636 176.117 0.023 0.000 1.004 41 I CA -0.819 60.559 61.300 0.130 0.000 1.311 41 I CB 0.551 38.486 38.000 -0.110 0.000 1.401 41 I HN 0.666 nan 8.210 nan 0.000 0.491 42 C N 2.210 121.542 119.300 0.054 0.000 2.710 42 C HA 0.713 5.174 4.460 0.001 0.000 0.367 42 C C 1.843 176.868 174.990 0.058 0.000 1.315 42 C CA -0.110 58.930 59.018 0.036 0.000 1.764 42 C CB 0.718 28.487 27.740 0.049 0.000 2.182 42 C HN 0.954 nan 8.230 nan 0.000 0.491 43 G N 0.200 108.991 108.800 -0.015 0.000 2.475 43 G HA2 -0.101 3.859 3.960 0.001 0.000 0.220 43 G HA3 -0.101 3.859 3.960 0.001 0.000 0.220 43 G C 1.278 176.020 174.900 -0.262 0.000 1.125 43 G CA 1.752 46.757 45.100 -0.159 0.000 0.755 43 G HN 0.844 nan 8.290 nan 0.000 0.565 44 T N 0.599 115.135 114.554 -0.030 0.000 2.904 44 T HA -0.024 4.327 4.350 0.001 0.000 0.267 44 T C 1.941 176.808 174.700 0.278 0.000 1.059 44 T CA 1.204 63.366 62.100 0.102 0.000 1.137 44 T CB -0.142 68.812 68.868 0.143 0.000 0.879 44 T HN 0.260 nan 8.240 nan 0.000 0.467 45 D N 1.070 121.644 120.400 0.289 0.000 2.123 45 D HA -0.005 4.635 4.640 0.001 0.000 0.200 45 D C 2.074 178.638 176.300 0.440 0.000 0.976 45 D CA 0.522 54.757 54.000 0.392 0.000 0.831 45 D CB -0.337 40.747 40.800 0.474 0.000 0.974 45 D HN 0.213 nan 8.370 nan 0.000 0.469 46 L N 1.048 122.483 121.223 0.353 0.000 2.012 46 L HA -0.187 4.153 4.340 0.001 0.000 0.210 46 L C 2.106 179.186 176.870 0.350 0.000 1.073 46 L CA 1.915 56.957 54.840 0.337 0.000 0.748 46 L CB -0.682 41.493 42.059 0.194 0.000 0.891 46 L HN 0.123 nan 8.230 nan 0.000 0.431 47 H N -1.389 117.853 119.070 0.286 0.000 2.421 47 H HA -0.110 4.447 4.556 0.000 0.000 0.298 47 H C 2.230 177.761 175.328 0.340 0.000 1.087 47 H CA 1.339 57.560 56.048 0.289 0.000 1.330 47 H CB 0.018 29.939 29.762 0.264 0.000 1.388 47 H HN 0.362 nan 8.280 nan 0.000 0.526 48 I N -0.246 120.622 120.570 0.496 0.000 2.353 48 I HA -0.270 3.900 4.170 0.001 0.000 0.248 48 I C 2.146 178.498 176.117 0.391 0.000 1.119 48 I CA 0.982 62.544 61.300 0.438 0.000 1.417 48 I CB -0.130 38.090 38.000 0.368 0.000 1.078 48 I HN 0.261 nan 8.210 nan 0.000 0.421 49 Y N 1.664 122.008 120.300 0.072 0.000 2.263 49 Y HA -0.157 4.393 4.550 0.000 0.000 0.292 49 Y C 2.251 177.975 175.900 -0.293 0.000 1.130 49 Y CA 1.479 59.440 58.100 -0.233 0.000 1.179 49 Y CB -0.025 38.095 38.460 -0.567 0.000 0.998 49 Y HN 0.146 nan 8.280 nan 0.000 0.532 50 E N -0.839 119.405 120.200 0.074 0.000 2.418 50 E HA -0.228 4.122 4.350 0.001 0.000 0.197 50 E C 0.049 176.831 176.600 0.303 0.000 1.026 50 E CA 0.445 56.937 56.400 0.153 0.000 0.862 50 E CB -0.272 29.640 29.700 0.353 0.000 0.799 50 E HN 0.559 nan 8.360 nan 0.000 0.518 51 W N 3.128 124.439 121.300 0.019 0.000 5.963 51 W HA -0.228 4.432 4.660 0.001 0.000 0.400 51 W C 0.097 176.658 176.519 0.070 0.000 1.530 51 W CA 0.329 57.690 57.345 0.026 0.000 1.004 51 W CB -1.455 27.994 29.460 -0.018 0.000 2.706 51 W HN 0.228 nan 8.180 nan 0.000 1.495 52 N N 0.757 119.464 118.700 0.012 0.000 2.267 52 N HA -0.025 4.715 4.740 0.001 0.000 0.266 52 N C 0.883 176.258 175.510 -0.225 0.000 1.295 52 N CA 1.593 54.610 53.050 -0.054 0.000 0.914 52 N CB -0.025 38.450 38.487 -0.020 0.000 1.083 52 N HN 0.197 nan 8.380 nan 0.000 0.507 53 E N -1.625 118.493 120.200 -0.137 0.000 2.086 53 E HA 0.038 4.388 4.350 0.001 0.000 0.190 53 E C 1.651 178.152 176.600 -0.165 0.000 0.975 53 E CA 0.543 56.846 56.400 -0.161 0.000 0.813 53 E CB -0.564 29.092 29.700 -0.074 0.000 0.768 53 E HN 0.686 nan 8.360 nan 0.000 0.457 54 W N 2.152 123.316 121.300 -0.227 0.000 2.335 54 W HA -0.244 4.417 4.660 0.000 0.000 0.311 54 W C 2.321 178.692 176.519 -0.245 0.000 1.213 54 W CA 2.587 59.818 57.345 -0.190 0.000 1.274 54 W CB -0.509 28.866 29.460 -0.141 0.000 1.148 54 W HN 0.074 nan 8.180 nan 0.000 0.498 55 A N 0.393 122.972 122.820 -0.402 0.000 1.892 55 A HA -0.335 3.985 4.320 0.001 0.000 0.218 55 A C 1.847 178.763 177.584 -1.114 0.000 1.188 55 A CA 2.410 53.986 52.037 -0.767 0.000 0.631 55 A CB -1.121 17.633 19.000 -0.409 0.000 0.822 55 A HN 0.584 nan 8.150 nan 0.000 0.447 56 Q N 0.127 119.177 119.800 -1.250 0.000 2.124 56 Q HA -0.142 4.198 4.340 0.001 0.000 0.202 56 Q C 2.328 178.042 176.000 -0.476 0.000 0.977 56 Q CA 1.984 57.184 55.803 -1.005 0.000 0.850 56 Q CB -0.357 27.941 28.738 -0.734 0.000 0.901 56 Q HN 0.848 nan 8.270 nan 0.000 0.429 57 S N -0.247 115.186 115.700 -0.444 0.000 2.481 57 S HA -0.045 4.426 4.470 0.001 0.000 0.231 57 S C 1.798 176.186 174.600 -0.353 0.000 0.996 57 S CA 0.829 58.840 58.200 -0.314 0.000 0.942 57 S CB 0.130 63.179 63.200 -0.250 0.000 0.768 57 S HN 0.145 nan 8.310 nan 0.000 0.520 58 R N 1.242 121.415 120.500 -0.544 0.000 2.102 58 R HA 0.453 4.794 4.340 0.001 0.000 0.208 58 R C 0.665 176.776 176.300 -0.315 0.000 1.131 58 R CA 0.581 56.363 56.100 -0.530 0.000 1.054 58 R CB -0.239 29.445 30.300 -1.026 0.000 0.954 58 R HN 0.625 nan 8.270 nan 0.000 0.465 59 I N 0.714 121.123 120.570 -0.269 0.000 2.315 59 I HA 0.315 4.485 4.170 0.001 0.000 0.291 59 I C -0.694 175.496 176.117 0.122 0.000 1.006 59 I CA -0.474 60.808 61.300 -0.030 0.000 1.265 59 I CB 1.169 39.208 38.000 0.065 0.000 1.387 59 I HN -0.076 nan 8.210 nan 0.000 0.475 60 K N 8.697 129.126 120.400 0.048 0.000 2.267 60 K HA 0.488 4.808 4.320 0.001 0.000 0.282 60 K C -2.472 174.141 176.600 0.020 0.000 1.078 60 K CA -1.641 54.675 56.287 0.049 0.000 0.903 60 K CB 0.800 33.306 32.500 0.010 0.000 1.111 60 K HN 0.473 nan 8.250 nan 0.000 0.475 61 P HA 0.185 nan 4.420 nan 0.000 0.274 61 P C -2.582 174.681 177.300 -0.063 0.000 1.256 61 P CA -1.149 61.904 63.100 -0.078 0.000 0.795 61 P CB -0.071 31.519 31.700 -0.184 0.000 1.038 62 P HA 0.212 nan 4.420 nan 0.000 0.279 62 P C -1.116 176.143 177.300 -0.068 0.000 1.239 62 P CA -0.027 63.022 63.100 -0.085 0.000 0.789 62 P CB 0.760 32.414 31.700 -0.076 0.000 0.933 63 Q N 1.876 121.631 119.800 -0.076 0.000 2.345 63 Q HA 0.499 4.839 4.340 0.001 0.000 0.275 63 Q C -0.994 174.954 176.000 -0.087 0.000 1.063 63 Q CA -0.779 54.983 55.803 -0.068 0.000 0.819 63 Q CB 1.805 30.511 28.738 -0.053 0.000 1.356 63 Q HN 0.354 nan 8.270 nan 0.000 0.418 64 I N 3.770 124.280 120.570 -0.101 0.000 2.529 64 I HA 0.137 4.307 4.170 0.001 0.000 0.284 64 I C 0.313 176.334 176.117 -0.160 0.000 1.082 64 I CA 0.089 61.314 61.300 -0.125 0.000 1.406 64 I CB 0.824 38.754 38.000 -0.116 0.000 1.405 64 I HN 0.634 nan 8.210 nan 0.000 0.548 65 M N 3.726 123.242 119.600 -0.140 0.000 2.267 65 M HA 0.576 5.057 4.480 0.001 0.000 0.303 65 M C 0.422 176.247 176.300 -0.791 0.000 1.164 65 M CA -0.023 55.144 55.300 -0.221 0.000 1.060 65 M CB 1.365 34.003 32.600 0.064 0.000 1.455 65 M HN 0.802 nan 8.290 nan 0.000 0.483 66 G N 0.312 108.515 108.800 -0.996 0.000 2.515 66 G HA2 -0.030 3.930 3.960 0.001 0.000 0.686 66 G HA3 -0.030 3.930 3.960 0.001 0.000 0.686 66 G C -0.783 173.835 174.900 -0.469 0.000 1.274 66 G CA -0.141 44.038 45.100 -1.535 0.000 0.874 66 G HN 1.186 nan 8.290 nan 0.000 0.631 67 H N -2.574 116.345 119.070 -0.250 0.000 3.774 67 H HA 0.322 4.878 4.556 0.001 0.000 0.262 67 H C 0.294 175.743 175.328 0.202 0.000 1.114 67 H CA 0.339 56.427 56.048 0.067 0.000 1.194 67 H CB 0.027 29.869 29.762 0.133 0.000 1.536 67 H HN 0.525 nan 8.280 nan 0.000 0.860 68 E N 2.287 122.349 120.200 -0.231 0.000 2.003 68 E HA 0.358 4.708 4.350 0.001 0.000 0.279 68 E C -0.978 175.699 176.600 0.127 0.000 1.132 68 E CA -0.406 55.986 56.400 -0.013 0.000 0.888 68 E CB 2.072 31.729 29.700 -0.071 0.000 1.056 68 E HN 0.141 nan 8.360 nan 0.000 0.399 69 V N 2.185 122.212 119.914 0.189 0.000 2.823 69 V HA 0.697 4.817 4.120 0.001 0.000 0.312 69 V C -1.129 175.074 176.094 0.182 0.000 1.072 69 V CA -0.627 61.795 62.300 0.203 0.000 0.937 69 V CB 1.985 33.952 31.823 0.240 0.000 1.013 69 V HN 0.660 nan 8.190 nan 0.000 0.430 70 A N 3.848 126.781 122.820 0.188 0.000 2.311 70 A HA 0.943 5.264 4.320 0.001 0.000 0.306 70 A C -0.114 177.636 177.584 0.276 0.000 1.189 70 A CA 0.170 52.329 52.037 0.204 0.000 0.791 70 A CB 1.202 20.365 19.000 0.271 0.000 1.172 70 A HN 1.400 nan 8.150 nan 0.000 0.481 71 G N 0.597 109.554 108.800 0.263 0.000 2.690 71 G HA2 0.580 4.540 3.960 0.001 0.000 0.291 71 G HA3 0.580 4.540 3.960 0.001 0.000 0.291 71 G C -1.382 173.682 174.900 0.272 0.000 1.403 71 G CA -0.442 44.807 45.100 0.248 0.000 0.864 71 G HN 0.725 nan 8.290 nan 0.000 0.480 72 E N 0.402 120.712 120.200 0.184 0.000 2.171 72 E HA 0.472 4.822 4.350 0.001 0.000 0.271 72 E C -0.458 176.211 176.600 0.114 0.000 0.916 72 E CA -0.622 55.867 56.400 0.150 0.000 0.774 72 E CB 1.979 31.729 29.700 0.082 0.000 1.128 72 E HN 0.208 nan 8.360 nan 0.000 0.403 73 V N 5.269 125.237 119.914 0.090 0.000 2.485 73 V HA -0.023 4.098 4.120 0.001 0.000 0.287 73 V C 1.179 177.315 176.094 0.070 0.000 1.022 73 V CA 0.304 62.645 62.300 0.069 0.000 1.067 73 V CB 0.716 32.561 31.823 0.036 0.000 0.967 73 V HN 0.686 nan 8.190 nan 0.000 0.479 74 V N 1.165 121.133 119.914 0.090 0.000 3.556 74 V HA 0.518 4.638 4.120 0.001 0.000 0.287 74 V C 0.315 176.437 176.094 0.047 0.000 1.422 74 V CA 0.387 62.736 62.300 0.081 0.000 1.038 74 V CB 0.130 32.032 31.823 0.131 0.000 0.850 74 V HN 0.865 nan 8.190 nan 0.000 0.437 75 E N -0.707 119.520 120.200 0.045 0.000 2.388 75 E HA 0.608 4.958 4.350 0.001 0.000 0.282 75 E C -2.218 174.395 176.600 0.022 0.000 1.026 75 E CA -0.477 55.938 56.400 0.024 0.000 0.820 75 E CB 2.952 32.662 29.700 0.016 0.000 1.226 75 E HN 0.032 nan 8.360 nan 0.000 0.432 76 V N 2.060 121.980 119.914 0.010 0.000 2.656 76 V HA 0.708 4.828 4.120 0.001 0.000 0.307 76 V C 0.496 176.592 176.094 0.004 0.000 1.051 76 V CA -0.107 62.196 62.300 0.004 0.000 0.893 76 V CB 1.746 33.567 31.823 -0.004 0.000 0.999 76 V HN 0.752 nan 8.190 nan 0.000 0.426 77 G N 3.946 112.748 108.800 0.004 0.000 2.557 77 G HA2 0.663 4.623 3.960 0.001 0.000 0.302 77 G HA3 0.663 4.623 3.960 0.001 0.000 0.302 77 G C -2.819 172.081 174.900 0.001 0.000 1.311 77 G CA -1.600 43.503 45.100 0.005 0.000 1.030 77 G HN 0.545 nan 8.290 nan 0.000 0.509 78 P HA 0.159 nan 4.420 nan 0.000 0.267 78 P C 0.829 178.128 177.300 -0.001 0.000 1.201 78 P CA 1.291 64.392 63.100 0.001 0.000 0.775 78 P CB 0.398 32.100 31.700 0.003 0.000 0.854 79 G N 0.699 109.497 108.800 -0.003 0.000 2.395 79 G HA2 -0.232 3.728 3.960 0.001 0.000 0.300 79 G HA3 -0.232 3.728 3.960 0.001 0.000 0.300 79 G C 0.648 175.542 174.900 -0.009 0.000 0.998 79 G CA 0.328 45.425 45.100 -0.005 0.000 1.046 79 G HN 0.396 nan 8.290 nan 0.000 0.513 80 V N -0.968 118.938 119.914 -0.014 0.000 2.806 80 V HA 0.118 4.238 4.120 0.001 0.000 0.239 80 V C 2.012 178.087 176.094 -0.032 0.000 1.113 80 V CA 1.702 63.988 62.300 -0.023 0.000 1.137 80 V CB -0.043 31.767 31.823 -0.022 0.000 0.865 80 V HN 0.528 nan 8.190 nan 0.000 0.482 81 E N 0.532 120.714 120.200 -0.029 0.000 4.876 81 E HA -0.330 4.021 4.350 0.001 0.000 0.174 81 E C 1.413 177.985 176.600 -0.048 0.000 1.304 81 E CA 2.243 58.623 56.400 -0.034 0.000 2.277 81 E CB -1.635 28.047 29.700 -0.030 0.000 1.860 81 E HN 0.811 nan 8.360 nan 0.000 0.382 82 D N 0.928 121.291 120.400 -0.062 0.000 2.305 82 D HA -0.006 4.635 4.640 0.001 0.000 0.206 82 D C 1.087 177.327 176.300 -0.101 0.000 0.974 82 D CA 0.302 54.249 54.000 -0.088 0.000 0.871 82 D CB 0.140 40.875 40.800 -0.108 0.000 0.947 82 D HN 0.276 nan 8.370 nan 0.000 0.516 83 L N 0.416 121.589 121.223 -0.084 0.000 2.334 83 L HA 0.421 4.762 4.340 0.001 0.000 0.270 83 L C -0.154 176.686 176.870 -0.050 0.000 1.018 83 L CA -0.776 54.017 54.840 -0.077 0.000 0.811 83 L CB 1.934 43.948 42.059 -0.076 0.000 1.271 83 L HN 0.064 nan 8.230 nan 0.000 0.443 84 Q N 0.273 120.049 119.800 -0.040 0.000 2.522 84 Q HA 0.414 4.754 4.340 0.001 0.000 0.285 84 Q C -1.583 174.411 176.000 -0.011 0.000 0.982 84 Q CA -0.904 54.885 55.803 -0.024 0.000 0.805 84 Q CB 2.035 30.758 28.738 -0.027 0.000 1.457 84 Q HN 0.263 nan 8.270 nan 0.000 0.394 85 V N 1.837 121.749 119.914 -0.002 0.000 2.720 85 V HA 0.236 4.356 4.120 0.001 0.000 0.307 85 V C 1.428 177.526 176.094 0.007 0.000 1.071 85 V CA 2.469 64.774 62.300 0.008 0.000 1.199 85 V CB 0.337 32.165 31.823 0.008 0.000 0.900 85 V HN 1.124 nan 8.190 nan 0.000 0.494 86 G N 3.823 112.633 108.800 0.018 0.000 2.254 86 G HA2 -0.182 3.779 3.960 0.001 0.000 0.225 86 G HA3 -0.182 3.779 3.960 0.001 0.000 0.225 86 G C -0.033 174.886 174.900 0.032 0.000 1.003 86 G CA -0.034 45.076 45.100 0.016 0.000 0.622 86 G HN 0.679 nan 8.290 nan 0.000 0.507 87 D N 0.743 121.159 120.400 0.026 0.000 2.451 87 D HA 0.221 4.862 4.640 0.001 0.000 0.254 87 D C 0.169 176.537 176.300 0.114 0.000 1.204 87 D CA 0.150 54.172 54.000 0.037 0.000 0.896 87 D CB 0.295 41.083 40.800 -0.020 0.000 1.136 87 D HN 0.238 nan 8.370 nan 0.000 0.499 88 Y N 4.511 124.796 120.300 -0.025 0.000 2.531 88 Y HA 0.246 4.796 4.550 0.001 0.000 0.347 88 Y C 0.093 175.990 175.900 -0.006 0.000 1.024 88 Y CA -0.999 57.102 58.100 0.002 0.000 1.306 88 Y CB -0.215 38.253 38.460 0.014 0.000 1.149 88 Y HN 0.300 nan 8.280 nan 0.000 0.527 89 I N 1.790 122.352 120.570 -0.013 0.000 3.002 89 I HA 0.784 4.954 4.170 0.001 0.000 0.310 89 I C -0.813 175.259 176.117 -0.075 0.000 1.087 89 I CA -0.786 60.445 61.300 -0.116 0.000 1.017 89 I CB 2.418 40.369 38.000 -0.082 0.000 1.226 89 I HN 0.341 nan 8.210 nan 0.000 0.443 90 S N 2.175 117.881 115.700 0.010 0.000 2.607 90 S HA 0.716 5.186 4.470 0.001 0.000 0.303 90 S C -0.527 174.119 174.600 0.077 0.000 1.086 90 S CA -0.639 57.644 58.200 0.138 0.000 0.995 90 S CB 2.161 65.562 63.200 0.335 0.000 1.084 90 S HN 0.492 nan 8.310 nan 0.000 0.507 91 V N 1.935 121.929 119.914 0.133 0.000 2.532 91 V HA 0.500 4.621 4.120 0.001 0.000 0.295 91 V C -0.124 176.080 176.094 0.183 0.000 1.041 91 V CA -0.791 61.534 62.300 0.043 0.000 0.926 91 V CB 1.514 33.283 31.823 -0.090 0.000 0.992 91 V HN 0.835 nan 8.190 nan 0.000 0.457 92 E N 2.426 122.684 120.200 0.096 0.000 2.115 92 E HA 0.300 4.650 4.350 0.001 0.000 0.282 92 E C 0.943 177.657 176.600 0.191 0.000 0.987 92 E CA 0.044 56.579 56.400 0.225 0.000 0.797 92 E CB 1.501 31.221 29.700 0.033 0.000 1.086 92 E HN 0.831 nan 8.360 nan 0.000 0.397 93 T N 0.877 115.596 114.554 0.275 0.000 3.014 93 T HA -0.036 4.314 4.350 0.001 0.000 0.263 93 T C 0.498 175.420 174.700 0.370 0.000 1.078 93 T CA 0.514 62.822 62.100 0.348 0.000 1.135 93 T CB -0.446 68.648 68.868 0.377 0.000 0.895 93 T HN 0.585 nan 8.240 nan 0.000 0.480 94 H N 2.267 121.400 119.070 0.104 0.000 3.356 94 H HA 0.227 4.783 4.556 0.000 0.000 0.260 94 H C -0.065 175.293 175.328 0.050 0.000 1.570 94 H CA -0.688 55.400 56.048 0.067 0.000 1.547 94 H CB -0.513 29.280 29.762 0.051 0.000 1.774 94 H HN 0.404 nan 8.280 nan 0.000 0.542 95 I N 4.410 125.076 120.570 0.160 0.000 2.886 95 I HA -0.153 4.017 4.170 0.001 0.000 0.293 95 I C 1.698 177.871 176.117 0.093 0.000 1.157 95 I CA -0.103 61.262 61.300 0.108 0.000 1.472 95 I CB -0.363 37.697 38.000 0.100 0.000 1.492 95 I HN 0.444 nan 8.210 nan 0.000 0.652 96 V N 3.497 123.470 119.914 0.099 0.000 2.388 96 V HA 0.141 4.262 4.120 0.001 0.000 0.217 96 V C 0.849 177.019 176.094 0.128 0.000 1.085 96 V CA 0.486 62.862 62.300 0.128 0.000 1.092 96 V CB 0.246 32.193 31.823 0.206 0.000 0.695 96 V HN 0.928 nan 8.190 nan 0.000 0.482 97 C N 0.897 120.296 119.300 0.165 0.000 3.414 97 C HA 0.178 4.638 4.460 0.001 0.000 0.366 97 C C 1.323 176.426 174.990 0.188 0.000 0.907 97 C CA -0.433 58.672 59.018 0.144 0.000 3.867 97 C CB -1.777 26.022 27.740 0.097 0.000 1.087 97 C HN 1.505 nan 8.230 nan 0.000 0.601 98 G N 2.999 111.941 108.800 0.236 0.000 2.736 98 G HA2 -0.093 3.868 3.960 0.001 0.000 0.206 98 G HA3 -0.093 3.868 3.960 0.001 0.000 0.206 98 G C 1.046 176.023 174.900 0.128 0.000 1.158 98 G CA 1.051 46.303 45.100 0.254 0.000 0.801 98 G HN 0.858 nan 8.290 nan 0.000 0.528 99 K N -1.045 119.414 120.400 0.098 0.000 2.374 99 K HA 0.245 4.566 4.320 0.001 0.000 0.202 99 K C 0.289 176.925 176.600 0.061 0.000 1.040 99 K CA -0.449 55.877 56.287 0.065 0.000 1.085 99 K CB 0.714 33.249 32.500 0.059 0.000 0.873 99 K HN 0.177 nan 8.250 nan 0.000 0.539 100 C N 0.553 119.893 119.300 0.067 0.000 2.398 100 C HA 0.156 4.616 4.460 0.001 0.000 0.364 100 C C 1.667 176.715 174.990 0.097 0.000 1.219 100 C CA -0.871 58.196 59.018 0.082 0.000 2.312 100 C CB 0.075 27.860 27.740 0.074 0.000 2.428 100 C HN 0.573 nan 8.230 nan 0.000 0.564 101 Y N 2.319 122.638 120.300 0.032 0.000 2.062 101 Y HA -0.341 4.210 4.550 0.000 0.000 0.276 101 Y C 2.217 178.217 175.900 0.167 0.000 1.189 101 Y CA 2.715 60.869 58.100 0.089 0.000 1.130 101 Y CB -0.236 38.272 38.460 0.080 0.000 0.959 101 Y HN 0.768 nan 8.280 nan 0.000 0.499 102 A N -1.059 121.898 122.820 0.228 0.000 1.873 102 A HA -0.214 4.106 4.320 0.001 0.000 0.215 102 A C 2.352 179.859 177.584 -0.129 0.000 1.186 102 A CA 1.672 53.739 52.037 0.051 0.000 0.616 102 A CB -1.549 17.443 19.000 -0.014 0.000 0.823 102 A HN 0.658 nan 8.150 nan 0.000 0.442 103 c N -0.489 118.015 118.600 -0.160 0.000 2.429 103 c HA -0.041 4.529 4.570 0.001 0.000 0.277 103 c C 2.627 176.587 174.090 -0.217 0.000 1.262 103 c CA 1.117 57.253 56.329 -0.322 0.000 1.733 103 c CB -0.946 41.542 42.510 -0.036 0.000 2.010 103 c HN 0.546 nan 8.230 nan 0.000 0.483 104 K N -0.417 119.912 120.400 -0.120 0.000 2.280 104 K HA -0.129 4.191 4.320 0.001 0.000 0.202 104 K C 0.933 177.367 176.600 -0.277 0.000 1.047 104 K CA 1.222 57.410 56.287 -0.165 0.000 0.942 104 K CB -0.272 32.116 32.500 -0.186 0.000 0.739 104 K HN 0.692 nan 8.250 nan 0.000 0.457 105 H N 0.202 119.123 119.070 -0.249 0.000 2.520 105 H HA 0.146 4.702 4.556 0.000 0.000 0.284 105 H C -0.276 174.936 175.328 -0.192 0.000 1.037 105 H CA -0.270 55.645 56.048 -0.223 0.000 1.168 105 H CB 0.289 29.886 29.762 -0.274 0.000 1.497 105 H HN 0.175 nan 8.280 nan 0.000 0.547 106 N N 0.885 119.462 118.700 -0.205 0.000 2.725 106 N HA -0.220 4.520 4.740 0.001 0.000 0.249 106 N C -0.714 174.588 175.510 -0.346 0.000 1.103 106 N CA 0.578 53.424 53.050 -0.340 0.000 0.707 106 N CB -1.209 37.330 38.487 0.087 0.000 1.043 106 N HN 0.498 nan 8.380 nan 0.000 0.553 107 R N 0.500 120.741 120.500 -0.432 0.000 3.070 107 R HA 0.215 4.555 4.340 0.001 0.000 0.252 107 R C 0.275 176.301 176.300 -0.456 0.000 1.370 107 R CA -0.357 55.564 56.100 -0.298 0.000 1.482 107 R CB -0.106 30.025 30.300 -0.281 0.000 1.220 107 R HN 0.216 nan 8.270 nan 0.000 0.622 108 Y N -0.351 119.966 120.300 0.028 0.000 2.544 108 Y HA -0.067 4.483 4.550 0.001 0.000 0.286 108 Y C 2.068 177.943 175.900 -0.042 0.000 1.141 108 Y CA 0.805 58.889 58.100 -0.026 0.000 1.299 108 Y CB -0.218 38.217 38.460 -0.042 0.000 1.030 108 Y HN 0.621 nan 8.280 nan 0.000 0.543 109 H N -2.003 117.025 119.070 -0.070 0.000 2.415 109 H HA 0.071 4.627 4.556 0.000 0.000 0.297 109 H C 1.270 176.570 175.328 -0.046 0.000 1.048 109 H CA 1.200 57.184 56.048 -0.106 0.000 1.365 109 H CB -0.565 28.994 29.762 -0.337 0.000 1.421 109 H HN 0.104 nan 8.280 nan 0.000 0.533 110 V N -1.643 117.913 119.914 -0.597 0.000 2.982 110 V HA 0.309 4.429 4.120 0.001 0.000 0.368 110 V C 0.241 176.214 176.094 -0.202 0.000 1.350 110 V CA -1.159 60.940 62.300 -0.335 0.000 1.251 110 V CB -0.932 30.668 31.823 -0.372 0.000 1.284 110 V HN 0.455 nan 8.190 nan 0.000 0.533 111 c N 1.476 119.997 118.600 -0.131 0.000 2.405 111 c HA 0.583 5.153 4.570 0.001 0.000 0.365 111 c C 0.868 174.948 174.090 -0.017 0.000 1.233 111 c CA -0.101 56.195 56.329 -0.057 0.000 2.230 111 c CB 0.853 43.364 42.510 0.000 0.000 2.443 111 c HN 0.783 nan 8.230 nan 0.000 0.556 112 Q N 3.387 123.186 119.800 -0.002 0.000 2.310 112 Q HA 0.110 4.451 4.340 0.001 0.000 0.315 112 Q C -0.217 175.794 176.000 0.018 0.000 1.081 112 Q CA 1.362 57.169 55.803 0.007 0.000 0.981 112 Q CB 0.169 28.918 28.738 0.018 0.000 1.184 112 Q HN 0.607 nan 8.270 nan 0.000 0.389 113 N N 0.373 119.076 118.700 0.004 0.000 2.370 113 N HA 0.407 5.147 4.740 0.001 0.000 0.303 113 N C -0.482 175.040 175.510 0.019 0.000 1.103 113 N CA -0.395 52.659 53.050 0.008 0.000 0.848 113 N CB 1.480 39.939 38.487 -0.046 0.000 1.235 113 N HN 0.491 nan 8.380 nan 0.000 0.496 114 T N 0.563 115.138 114.554 0.036 0.000 3.092 114 T HA 0.154 4.505 4.350 0.001 0.000 0.374 114 T C 0.304 175.025 174.700 0.035 0.000 1.190 114 T CA -0.354 61.769 62.100 0.038 0.000 1.021 114 T CB 0.079 68.978 68.868 0.051 0.000 1.556 114 T HN 0.255 nan 8.240 nan 0.000 0.540 115 K N 0.248 120.675 120.400 0.045 0.000 2.616 115 K HA -0.014 4.306 4.320 0.001 0.000 0.276 115 K C -0.462 176.178 176.600 0.068 0.000 0.979 115 K CA 0.669 56.990 56.287 0.057 0.000 1.055 115 K CB -0.436 32.112 32.500 0.080 0.000 0.826 115 K HN 0.349 nan 8.250 nan 0.000 0.490 116 I N 2.531 123.140 120.570 0.065 0.000 2.460 116 I HA 0.214 4.384 4.170 0.001 0.000 0.298 116 I C -0.206 175.994 176.117 0.140 0.000 0.989 116 I CA -1.001 60.354 61.300 0.092 0.000 1.173 116 I CB 0.972 38.989 38.000 0.028 0.000 1.338 116 I HN 0.397 nan 8.210 nan 0.000 0.456 117 F N 5.370 125.347 119.950 0.046 0.000 2.467 117 F HA 0.500 5.027 4.527 0.000 0.000 0.362 117 F C 1.097 176.919 175.800 0.036 0.000 1.090 117 F CA 0.662 58.694 58.000 0.054 0.000 1.202 117 F CB 0.545 39.598 39.000 0.090 0.000 1.113 117 F HN 0.698 nan 8.300 nan 0.000 0.541 118 G N 3.382 111.848 108.800 -0.557 0.000 2.213 118 G HA2 -0.250 3.710 3.960 0.001 0.000 0.236 118 G HA3 -0.250 3.710 3.960 0.001 0.000 0.236 118 G C 0.361 175.170 174.900 -0.152 0.000 0.991 118 G CA 0.229 45.084 45.100 -0.409 0.000 0.629 118 G HN 0.720 nan 8.290 nan 0.000 0.517 119 V N 0.473 120.338 119.914 -0.081 0.000 2.870 119 V HA 0.179 4.299 4.120 0.001 0.000 0.232 119 V C 1.909 177.985 176.094 -0.031 0.000 1.161 119 V CA 1.656 63.959 62.300 0.005 0.000 1.204 119 V CB -0.057 31.829 31.823 0.105 0.000 1.003 119 V HN 0.239 nan 8.190 nan 0.000 0.499 120 D N 0.998 121.388 120.400 -0.017 0.000 2.348 120 D HA 0.146 4.786 4.640 0.001 0.000 0.211 120 D C 0.618 176.912 176.300 -0.011 0.000 0.998 120 D CA 0.657 54.648 54.000 -0.015 0.000 0.873 120 D CB 0.481 41.285 40.800 0.007 0.000 0.925 120 D HN 0.512 nan 8.370 nan 0.000 0.524 121 M N -1.232 118.350 119.600 -0.030 0.000 2.755 121 M HA 0.397 4.877 4.480 0.001 0.000 0.273 121 M C -1.266 174.959 176.300 -0.126 0.000 1.278 121 M CA -1.030 54.252 55.300 -0.030 0.000 0.819 121 M CB 1.830 34.460 32.600 0.050 0.000 1.694 121 M HN -0.451 nan 8.290 nan 0.000 0.460 122 D N 1.011 121.351 120.400 -0.100 0.000 2.390 122 D HA 0.444 5.084 4.640 0.001 0.000 0.236 122 D C 0.100 176.171 176.300 -0.382 0.000 1.189 122 D CA 0.810 54.715 54.000 -0.160 0.000 0.887 122 D CB 1.038 41.803 40.800 -0.057 0.000 1.198 122 D HN 0.773 nan 8.370 nan 0.000 0.444 123 G N -1.086 107.481 108.800 -0.388 0.000 3.211 123 G HA2 0.427 4.387 3.960 0.001 0.000 0.167 123 G HA3 0.427 4.387 3.960 0.001 0.000 0.167 123 G C 0.360 175.123 174.900 -0.229 0.000 1.212 123 G CA -0.132 44.618 45.100 -0.583 0.000 0.928 123 G HN 0.392 nan 8.290 nan 0.000 0.607 124 V N -3.064 116.733 119.914 -0.194 0.000 3.380 124 V HA 0.458 4.579 4.120 0.001 0.000 0.307 124 V C -0.279 175.906 176.094 0.151 0.000 1.434 124 V CA -0.344 61.997 62.300 0.069 0.000 1.075 124 V CB -0.254 31.708 31.823 0.232 0.000 0.954 124 V HN 0.235 nan 8.190 nan 0.000 0.444 125 F N 3.308 123.157 119.950 -0.169 0.000 2.619 125 F HA 0.846 5.374 4.527 0.001 0.000 0.350 125 F C 0.722 176.038 175.800 -0.806 0.000 1.259 125 F CA -0.711 56.998 58.000 -0.484 0.000 1.204 125 F CB -0.368 38.317 39.000 -0.524 0.000 1.556 125 F HN 0.451 nan 8.300 nan 0.000 0.650 126 A N 1.337 123.979 122.820 -0.298 0.000 2.574 126 A HA 0.361 4.682 4.320 0.001 0.000 0.298 126 A C -0.036 177.634 177.584 0.144 0.000 0.987 126 A CA -0.840 51.140 52.037 -0.095 0.000 0.678 126 A CB 0.155 19.143 19.000 -0.019 0.000 1.296 126 A HN 0.544 nan 8.150 nan 0.000 0.420 127 H N -0.360 118.850 119.070 0.233 0.000 2.457 127 H HA 0.112 4.668 4.556 0.001 0.000 0.294 127 H C -0.224 174.910 175.328 -0.323 0.000 1.064 127 H CA 2.713 58.734 56.048 -0.045 0.000 1.330 127 H CB -0.038 29.617 29.762 -0.179 0.000 1.395 127 H HN 0.588 nan 8.280 nan 0.000 0.541 128 Y N -1.300 119.201 120.300 0.335 0.000 2.545 128 Y HA 0.658 5.208 4.550 0.000 0.000 0.348 128 Y C -0.632 175.388 175.900 0.201 0.000 1.002 128 Y CA -1.372 56.879 58.100 0.253 0.000 1.039 128 Y CB 1.988 40.568 38.460 0.200 0.000 1.271 128 Y HN -0.030 nan 8.280 nan 0.000 0.467 129 A N 2.170 125.174 122.820 0.307 0.000 2.488 129 A HA 0.637 4.957 4.320 0.001 0.000 0.295 129 A C -1.394 176.336 177.584 0.242 0.000 1.045 129 A CA -0.742 51.455 52.037 0.266 0.000 0.703 129 A CB 0.898 20.068 19.000 0.284 0.000 1.271 129 A HN 0.601 nan 8.150 nan 0.000 0.400 130 I N 2.370 123.074 120.570 0.224 0.000 2.741 130 I HA 0.104 4.275 4.170 0.001 0.000 0.288 130 I C -0.118 176.111 176.117 0.187 0.000 1.192 130 I CA 0.552 61.963 61.300 0.185 0.000 1.426 130 I CB 0.080 38.180 38.000 0.167 0.000 1.367 130 I HN 0.267 nan 8.210 nan 0.000 0.563 131 V N 8.944 128.875 119.914 0.029 0.000 2.487 131 V HA 0.326 4.446 4.120 0.001 0.000 0.298 131 V C -2.180 173.842 176.094 -0.120 0.000 1.028 131 V CA -1.769 60.424 62.300 -0.179 0.000 0.860 131 V CB 2.017 33.739 31.823 -0.169 0.000 0.991 131 V HN 0.594 nan 8.190 nan 0.000 0.427 132 P HA 0.197 nan 4.420 nan 0.000 0.271 132 P C 0.326 177.577 177.300 -0.082 0.000 1.216 132 P CA -0.102 62.957 63.100 -0.068 0.000 0.771 132 P CB 1.137 32.816 31.700 -0.035 0.000 0.864 133 A N 4.191 126.978 122.820 -0.055 0.000 2.123 133 A HA -0.113 4.207 4.320 0.001 0.000 0.214 133 A C 1.769 179.306 177.584 -0.079 0.000 1.152 133 A CA 0.876 52.870 52.037 -0.072 0.000 0.728 133 A CB -0.774 18.192 19.000 -0.058 0.000 0.814 133 A HN 0.620 nan 8.150 nan 0.000 0.464 134 K N -0.305 120.070 120.400 -0.042 0.000 2.217 134 K HA -0.038 4.283 4.320 0.001 0.000 0.202 134 K C 0.971 177.599 176.600 0.047 0.000 1.051 134 K CA 1.611 57.892 56.287 -0.009 0.000 0.952 134 K CB -0.417 32.099 32.500 0.028 0.000 0.736 134 K HN 0.435 nan 8.250 nan 0.000 0.453 135 N N 0.714 119.431 118.700 0.029 0.000 2.461 135 N HA 0.067 4.808 4.740 0.001 0.000 0.188 135 N C -0.423 175.084 175.510 -0.005 0.000 1.134 135 N CA -0.157 52.938 53.050 0.076 0.000 0.878 135 N CB 0.379 38.857 38.487 -0.016 0.000 0.972 135 N HN 0.291 nan 8.380 nan 0.000 0.456 136 A N 0.423 123.160 122.820 -0.138 0.000 2.303 136 A HA 0.354 4.675 4.320 0.001 0.000 0.317 136 A C -1.206 176.153 177.584 -0.375 0.000 1.149 136 A CA -0.490 51.422 52.037 -0.209 0.000 0.822 136 A CB 0.609 19.497 19.000 -0.186 0.000 1.131 136 A HN 0.390 nan 8.150 nan 0.000 0.493 137 W N 3.464 124.437 121.300 -0.545 0.000 2.781 137 W HA 0.413 5.073 4.660 0.000 0.000 0.333 137 W C -1.308 174.971 176.519 -0.400 0.000 1.047 137 W CA -0.619 56.318 57.345 -0.680 0.000 1.236 137 W CB 1.446 30.365 29.460 -0.901 0.000 1.394 137 W HN 0.702 nan 8.180 nan 0.000 0.466 138 K N 4.478 124.330 120.400 -0.914 0.000 2.143 138 K HA 0.308 4.628 4.320 0.001 0.000 0.272 138 K C -0.439 175.833 176.600 -0.546 0.000 1.001 138 K CA -0.502 55.438 56.287 -0.578 0.000 0.915 138 K CB 1.615 33.833 32.500 -0.470 0.000 1.047 138 K HN 0.419 nan 8.250 nan 0.000 0.458 139 N N 1.937 120.469 118.700 -0.279 0.000 2.477 139 N HA 0.351 5.091 4.740 0.001 0.000 0.284 139 N C -2.706 172.821 175.510 0.029 0.000 1.182 139 N CA -1.684 51.292 53.050 -0.122 0.000 0.949 139 N CB 0.834 39.079 38.487 -0.403 0.000 1.204 139 N HN 0.256 nan 8.380 nan 0.000 0.526 140 P HA 0.152 nan 4.420 nan 0.000 0.274 140 P C -0.458 176.999 177.300 0.260 0.000 1.231 140 P CA -0.190 62.997 63.100 0.145 0.000 0.790 140 P CB 0.786 32.570 31.700 0.141 0.000 0.951 141 K N 0.761 121.281 120.400 0.199 0.000 2.400 141 K HA -0.022 4.298 4.320 0.001 0.000 0.194 141 K C 0.858 177.519 176.600 0.101 0.000 1.033 141 K CA 0.748 57.153 56.287 0.197 0.000 1.021 141 K CB -0.166 32.382 32.500 0.079 0.000 0.808 141 K HN 0.496 nan 8.250 nan 0.000 0.505 142 D N 0.248 120.722 120.400 0.123 0.000 2.328 142 D HA -0.058 4.582 4.640 0.001 0.000 0.221 142 D C 0.272 176.668 176.300 0.161 0.000 1.072 142 D CA -0.090 53.966 54.000 0.092 0.000 0.850 142 D CB -0.136 40.707 40.800 0.072 0.000 0.922 142 D HN 0.157 nan 8.370 nan 0.000 0.516 143 M N 1.786 121.558 119.600 0.287 0.000 2.194 143 M HA 0.252 4.733 4.480 0.001 0.000 0.347 143 M C -2.463 174.057 176.300 0.367 0.000 1.439 143 M CA -1.438 54.064 55.300 0.337 0.000 1.131 143 M CB 0.829 33.636 32.600 0.346 0.000 1.733 143 M HN -0.371 nan 8.290 nan 0.000 0.467 144 P HA -0.040 nan 4.420 nan 0.000 0.263 144 P C -2.350 175.085 177.300 0.225 0.000 1.162 144 P CA -0.485 62.672 63.100 0.095 0.000 0.758 144 P CB -0.066 31.498 31.700 -0.226 0.000 0.773 145 P HA -0.185 nan 4.420 nan 0.000 0.225 145 P C 1.217 178.658 177.300 0.235 0.000 1.148 145 P CA 1.222 64.542 63.100 0.365 0.000 0.779 145 P CB -0.010 31.910 31.700 0.367 0.000 0.780 146 E N -1.648 118.636 120.200 0.139 0.000 2.166 146 E HA -0.125 4.225 4.350 0.001 0.000 0.192 146 E C 1.374 178.023 176.600 0.081 0.000 0.967 146 E CA 0.788 57.210 56.400 0.036 0.000 0.840 146 E CB -1.006 28.741 29.700 0.078 0.000 0.795 146 E HN 0.174 nan 8.360 nan 0.000 0.470 147 Y N 2.178 122.539 120.300 0.103 0.000 2.081 147 Y HA -0.093 4.457 4.550 0.001 0.000 0.280 147 Y C 2.879 178.816 175.900 0.061 0.000 1.163 147 Y CA 0.937 59.076 58.100 0.066 0.000 1.135 147 Y CB -1.451 37.054 38.460 0.076 0.000 0.970 147 Y HN 0.208 nan 8.280 nan 0.000 0.498 148 A N 0.066 123.042 122.820 0.259 0.000 2.019 148 A HA -0.023 4.297 4.320 0.001 0.000 0.219 148 A C 2.488 180.153 177.584 0.135 0.000 1.164 148 A CA 1.537 53.675 52.037 0.168 0.000 0.644 148 A CB -1.103 17.961 19.000 0.106 0.000 0.805 148 A HN 0.401 nan 8.150 nan 0.000 0.449 149 A N -0.348 122.548 122.820 0.127 0.000 2.019 149 A HA -0.002 4.319 4.320 0.001 0.000 0.219 149 A C 1.872 179.491 177.584 0.057 0.000 1.164 149 A CA 1.325 53.417 52.037 0.093 0.000 0.644 149 A CB -0.433 18.592 19.000 0.041 0.000 0.805 149 A HN 0.474 nan 8.150 nan 0.000 0.449 150 L N -0.946 120.302 121.223 0.042 0.000 2.591 150 L HA 0.001 4.342 4.340 0.001 0.000 0.228 150 L C 2.174 178.991 176.870 -0.088 0.000 1.133 150 L CA 0.216 55.048 54.840 -0.013 0.000 0.880 150 L CB -0.251 41.813 42.059 0.009 0.000 1.033 150 L HN 0.513 nan 8.230 nan 0.000 0.450 151 Q N -0.182 119.549 119.800 -0.115 0.000 2.269 151 Q HA -0.119 4.221 4.340 0.001 0.000 0.201 151 Q C 1.676 177.312 176.000 -0.606 0.000 0.946 151 Q CA 0.691 56.292 55.803 -0.337 0.000 0.877 151 Q CB 0.265 28.801 28.738 -0.337 0.000 0.963 151 Q HN 0.476 nan 8.270 nan 0.000 0.472 152 E N 0.621 120.572 120.200 -0.415 0.000 2.023 152 E HA -0.189 4.162 4.350 0.001 0.000 0.196 152 E C -0.895 175.544 176.600 -0.267 0.000 1.003 152 E CA 1.389 57.581 56.400 -0.347 0.000 0.809 152 E CB -0.569 29.125 29.700 -0.010 0.000 0.755 152 E HN 0.297 nan 8.360 nan 0.000 0.449 153 P HA -0.118 nan 4.420 nan 0.000 0.223 153 P C 1.394 178.603 177.300 -0.150 0.000 1.151 153 P CA 0.738 63.766 63.100 -0.119 0.000 0.787 153 P CB 0.084 31.742 31.700 -0.070 0.000 0.788 154 L N 0.358 121.460 121.223 -0.202 0.000 2.217 154 L HA 0.110 4.450 4.340 0.001 0.000 0.211 154 L C 2.393 179.112 176.870 -0.252 0.000 1.107 154 L CA 1.586 56.304 54.840 -0.202 0.000 0.783 154 L CB -1.720 40.221 42.059 -0.197 0.000 0.919 154 L HN -0.046 nan 8.230 nan 0.000 0.442 155 G N -0.705 107.865 108.800 -0.384 0.000 2.418 155 G HA2 -0.314 3.646 3.960 0.001 0.000 0.217 155 G HA3 -0.314 3.646 3.960 0.001 0.000 0.217 155 G C 1.378 176.151 174.900 -0.212 0.000 1.158 155 G CA 0.933 45.801 45.100 -0.386 0.000 0.771 155 G HN 0.548 nan 8.290 nan 0.000 0.545 156 N N 1.126 119.735 118.700 -0.152 0.000 2.061 156 N HA -0.122 4.618 4.740 0.001 0.000 0.193 156 N C 2.477 177.988 175.510 0.003 0.000 1.030 156 N CA 1.275 54.290 53.050 -0.058 0.000 0.856 156 N CB -0.212 38.266 38.487 -0.014 0.000 1.023 156 N HN 0.369 nan 8.380 nan 0.000 0.424 157 A N 0.754 123.595 122.820 0.035 0.000 1.898 157 A HA -0.059 4.262 4.320 0.001 0.000 0.216 157 A C 2.446 180.056 177.584 0.043 0.000 1.181 157 A CA 1.018 53.131 52.037 0.126 0.000 0.620 157 A CB -0.781 18.239 19.000 0.032 0.000 0.819 157 A HN 0.117 nan 8.150 nan 0.000 0.442 158 V N 0.641 120.525 119.914 -0.050 0.000 2.255 158 V HA -0.272 3.848 4.120 0.001 0.000 0.247 158 V C 2.205 178.252 176.094 -0.078 0.000 1.051 158 V CA 2.531 64.786 62.300 -0.074 0.000 1.018 158 V CB -0.827 30.925 31.823 -0.117 0.000 0.641 158 V HN 0.511 nan 8.190 nan 0.000 0.445 159 D N -0.501 119.849 120.400 -0.083 0.000 2.182 159 D HA -0.152 4.488 4.640 0.001 0.000 0.201 159 D C 2.295 178.535 176.300 -0.100 0.000 0.986 159 D CA 1.816 55.766 54.000 -0.083 0.000 0.847 159 D CB -0.242 40.546 40.800 -0.021 0.000 0.942 159 D HN 0.587 nan 8.370 nan 0.000 0.467 160 T N -1.389 113.113 114.554 -0.087 0.000 2.852 160 T HA -0.052 4.298 4.350 0.001 0.000 0.256 160 T C 2.060 176.693 174.700 -0.112 0.000 1.038 160 T CA 0.920 62.934 62.100 -0.144 0.000 1.141 160 T CB -0.489 68.194 68.868 -0.308 0.000 0.869 160 T HN -0.058 nan 8.240 nan 0.000 0.439 161 V N 1.185 121.085 119.914 -0.023 0.000 2.407 161 V HA 0.118 4.238 4.120 0.001 0.000 0.248 161 V C 2.240 178.303 176.094 -0.052 0.000 1.055 161 V CA 1.435 63.734 62.300 -0.002 0.000 1.049 161 V CB -0.432 31.413 31.823 0.037 0.000 0.662 161 V HN 0.519 nan 8.190 nan 0.000 0.455 162 L N -0.390 120.782 121.223 -0.084 0.000 3.066 162 L HA 0.360 4.701 4.340 0.001 0.000 0.265 162 L C 2.008 178.780 176.870 -0.163 0.000 1.232 162 L CA 0.285 55.065 54.840 -0.100 0.000 1.031 162 L CB -0.074 41.933 42.059 -0.087 0.000 1.379 162 L HN 0.246 nan 8.230 nan 0.000 0.563 163 A N 0.228 122.918 122.820 -0.217 0.000 2.186 163 A HA 0.215 4.535 4.320 0.001 0.000 0.219 163 A C 1.183 178.532 177.584 -0.392 0.000 1.159 163 A CA 1.424 53.235 52.037 -0.377 0.000 0.680 163 A CB -0.281 18.404 19.000 -0.525 0.000 0.787 163 A HN 0.454 nan 8.150 nan 0.000 0.467 164 G N -2.208 106.463 108.800 -0.215 0.000 2.663 164 G HA2 0.526 4.487 3.960 0.001 0.000 0.299 164 G HA3 0.526 4.487 3.960 0.001 0.000 0.299 164 G C -3.450 171.413 174.900 -0.062 0.000 1.372 164 G CA -0.982 44.049 45.100 -0.115 0.000 0.781 164 G HN -0.013 nan 8.290 nan 0.000 0.491 165 P HA 0.456 nan 4.420 nan 0.000 0.274 165 P C 0.135 177.433 177.300 -0.003 0.000 1.237 165 P CA -0.292 62.800 63.100 -0.013 0.000 0.793 165 P CB 1.741 33.442 31.700 0.002 0.000 0.977 166 I N -0.396 120.176 120.570 0.005 0.000 4.779 166 I HA 0.228 4.398 4.170 0.001 0.000 0.339 166 I C 0.148 176.286 176.117 0.034 0.000 1.293 166 I CA -0.072 61.241 61.300 0.020 0.000 1.324 166 I CB 0.258 38.267 38.000 0.016 0.000 1.424 166 I HN 0.277 nan 8.210 nan 0.000 0.489 167 A N 0.903 123.740 122.820 0.028 0.000 2.545 167 A HA 0.380 4.700 4.320 0.001 0.000 0.253 167 A C 1.432 179.046 177.584 0.049 0.000 1.074 167 A CA 0.900 52.959 52.037 0.035 0.000 0.760 167 A CB -0.775 18.238 19.000 0.021 0.000 1.005 167 A HN 0.981 nan 8.150 nan 0.000 0.506 168 G N 2.077 110.921 108.800 0.073 0.000 2.148 168 G HA2 -0.249 3.711 3.960 0.001 0.000 0.254 168 G HA3 -0.249 3.711 3.960 0.001 0.000 0.254 168 G C 0.311 175.274 174.900 0.106 0.000 0.981 168 G CA 0.719 45.876 45.100 0.094 0.000 0.670 168 G HN 0.941 nan 8.290 nan 0.000 0.528 169 R N 0.704 121.261 120.500 0.095 0.000 2.387 169 R HA 0.522 4.862 4.340 0.001 0.000 0.314 169 R C 0.627 176.962 176.300 0.058 0.000 0.958 169 R CA 0.131 56.272 56.100 0.068 0.000 0.846 169 R CB 1.121 31.451 30.300 0.051 0.000 1.147 169 R HN 0.398 nan 8.270 nan 0.000 0.447 170 S N 1.513 117.233 115.700 0.034 0.000 2.516 170 S HA 0.085 4.555 4.470 0.001 0.000 0.282 170 S C 0.145 174.762 174.600 0.029 0.000 1.286 170 S CA -0.409 57.791 58.200 0.000 0.000 1.066 170 S CB 1.378 64.564 63.200 -0.024 0.000 0.884 170 S HN 0.566 nan 8.310 nan 0.000 0.491 171 T N 3.101 117.674 114.554 0.032 0.000 2.881 171 T HA 0.512 4.863 4.350 0.001 0.000 0.290 171 T C -1.170 173.589 174.700 0.097 0.000 1.000 171 T CA -0.854 61.291 62.100 0.074 0.000 0.978 171 T CB 0.978 69.891 68.868 0.074 0.000 0.997 171 T HN 0.632 nan 8.240 nan 0.000 0.443 172 L N 6.209 127.525 121.223 0.154 0.000 2.287 172 L HA 0.713 5.053 4.340 0.001 0.000 0.287 172 L C -1.167 175.874 176.870 0.285 0.000 1.022 172 L CA -0.585 54.381 54.840 0.209 0.000 0.814 172 L CB 0.689 42.871 42.059 0.206 0.000 1.217 172 L HN 0.718 nan 8.230 nan 0.000 0.420 173 I N 4.145 124.852 120.570 0.228 0.000 2.378 173 I HA 0.400 4.570 4.170 0.001 0.000 0.291 173 I C -0.131 176.131 176.117 0.242 0.000 0.992 173 I CA -0.328 61.127 61.300 0.259 0.000 1.154 173 I CB 2.031 40.150 38.000 0.198 0.000 1.315 173 I HN 0.709 nan 8.210 nan 0.000 0.448 174 T N 2.141 116.878 114.554 0.305 0.000 2.771 174 T HA 0.759 5.109 4.350 0.001 0.000 0.281 174 T C 0.043 174.856 174.700 0.189 0.000 0.982 174 T CA -0.610 61.626 62.100 0.225 0.000 0.978 174 T CB 1.418 70.455 68.868 0.282 0.000 0.930 174 T HN 1.145 nan 8.240 nan 0.000 0.447 175 G N 1.318 110.173 108.800 0.092 0.000 3.439 175 G HA2 0.382 4.342 3.960 0.001 0.000 0.686 175 G HA3 0.382 4.342 3.960 0.001 0.000 0.686 175 G C 0.035 174.930 174.900 -0.009 0.000 1.075 175 G CA -0.528 44.607 45.100 0.057 0.000 0.926 175 G HN 1.588 nan 8.290 nan 0.000 0.485 176 A N 2.184 124.966 122.820 -0.064 0.000 3.106 176 A HA 0.785 5.106 4.320 0.001 0.000 0.306 176 A C 1.416 178.937 177.584 -0.106 0.000 1.192 176 A CA 1.012 52.974 52.037 -0.125 0.000 0.994 176 A CB -0.176 18.746 19.000 -0.131 0.000 1.107 176 A HN 2.121 nan 8.150 nan 0.000 0.585 177 G N 0.304 109.060 108.800 -0.074 0.000 2.570 177 G HA2 0.370 4.331 3.960 0.001 0.000 0.276 177 G HA3 0.370 4.331 3.960 0.001 0.000 0.276 177 G C -1.118 173.721 174.900 -0.102 0.000 1.346 177 G CA -0.836 44.233 45.100 -0.051 0.000 1.034 177 G HN 0.186 nan 8.290 nan 0.000 0.512 178 P HA -0.137 nan 4.420 nan 0.000 0.215 178 P C 2.227 179.433 177.300 -0.157 0.000 1.163 178 P CA 1.078 64.120 63.100 -0.097 0.000 0.894 178 P CB 0.009 31.673 31.700 -0.059 0.000 0.791 179 L N -1.273 119.872 121.223 -0.131 0.000 2.043 179 L HA -0.155 4.185 4.340 0.001 0.000 0.212 179 L C 2.643 179.171 176.870 -0.571 0.000 1.075 179 L CA 2.017 56.762 54.840 -0.158 0.000 0.752 179 L CB -1.576 40.530 42.059 0.080 0.000 0.891 179 L HN 0.117 nan 8.230 nan 0.000 0.432 180 G N -0.407 107.981 108.800 -0.688 0.000 2.421 180 G HA2 -0.142 3.819 3.960 0.001 0.000 0.217 180 G HA3 -0.142 3.819 3.960 0.001 0.000 0.217 180 G C 1.626 176.110 174.900 -0.693 0.000 1.143 180 G CA 0.245 44.632 45.100 -1.188 0.000 0.784 180 G HN 0.218 nan 8.290 nan 0.000 0.541 181 L N -0.206 120.774 121.223 -0.406 0.000 2.046 181 L HA -0.031 4.309 4.340 0.001 0.000 0.208 181 L C 2.866 179.572 176.870 -0.274 0.000 1.077 181 L CA 0.703 55.375 54.840 -0.280 0.000 0.747 181 L CB -0.409 41.530 42.059 -0.199 0.000 0.896 181 L HN 0.185 nan 8.230 nan 0.000 0.432 182 L N -0.568 120.484 121.223 -0.286 0.000 2.056 182 L HA -0.091 4.249 4.340 0.001 0.000 0.207 182 L C 2.741 179.472 176.870 -0.230 0.000 1.078 182 L CA 1.264 55.972 54.840 -0.219 0.000 0.749 182 L CB -1.191 40.763 42.059 -0.174 0.000 0.901 182 L HN 0.297 nan 8.230 nan 0.000 0.433 183 G N 0.646 109.215 108.800 -0.385 0.000 2.505 183 G HA2 -0.273 3.687 3.960 0.001 0.000 0.220 183 G HA3 -0.273 3.687 3.960 0.001 0.000 0.220 183 G C 1.559 176.342 174.900 -0.195 0.000 1.145 183 G CA 1.075 45.975 45.100 -0.332 0.000 0.761 183 G HN 0.315 nan 8.290 nan 0.000 0.571 184 I N 1.200 121.619 120.570 -0.251 0.000 2.252 184 I HA -0.136 4.034 4.170 0.001 0.000 0.245 184 I C 3.329 179.391 176.117 -0.092 0.000 1.102 184 I CA 0.899 62.122 61.300 -0.128 0.000 1.385 184 I CB -0.482 37.435 38.000 -0.138 0.000 1.064 184 I HN 0.263 nan 8.210 nan 0.000 0.414 185 A N 1.079 123.829 122.820 -0.116 0.000 1.865 185 A HA -0.177 4.144 4.320 0.001 0.000 0.217 185 A C 2.460 179.999 177.584 -0.075 0.000 1.191 185 A CA 2.081 54.059 52.037 -0.098 0.000 0.623 185 A CB -1.104 17.825 19.000 -0.120 0.000 0.826 185 A HN 0.229 nan 8.150 nan 0.000 0.444 186 V N 0.026 119.895 119.914 -0.075 0.000 2.282 186 V HA -0.321 3.799 4.120 0.001 0.000 0.249 186 V C 3.072 179.150 176.094 -0.026 0.000 1.057 186 V CA 2.217 64.485 62.300 -0.053 0.000 1.032 186 V CB -1.519 30.276 31.823 -0.048 0.000 0.645 186 V HN 0.661 nan 8.190 nan 0.000 0.447 187 A N -0.207 122.607 122.820 -0.010 0.000 1.873 187 A HA -0.261 4.059 4.320 0.001 0.000 0.218 187 A C 2.273 179.868 177.584 0.019 0.000 1.193 187 A CA 2.118 54.163 52.037 0.015 0.000 0.629 187 A CB -0.489 18.531 19.000 0.033 0.000 0.826 187 A HN 0.443 nan 8.150 nan 0.000 0.447 188 K N -0.315 120.090 120.400 0.008 0.000 2.097 188 K HA 0.058 4.378 4.320 0.001 0.000 0.205 188 K C 2.111 178.711 176.600 -0.000 0.000 1.050 188 K CA 1.254 57.550 56.287 0.015 0.000 0.938 188 K CB -0.827 31.675 32.500 0.004 0.000 0.718 188 K HN 0.472 nan 8.250 nan 0.000 0.442 189 A N 0.771 123.580 122.820 -0.018 0.000 2.119 189 A HA -0.034 4.286 4.320 0.001 0.000 0.217 189 A C 1.824 179.402 177.584 -0.010 0.000 1.153 189 A CA 1.257 53.281 52.037 -0.021 0.000 0.692 189 A CB -0.141 18.837 19.000 -0.036 0.000 0.799 189 A HN 0.187 nan 8.150 nan 0.000 0.458 190 S N -1.565 114.133 115.700 -0.003 0.000 2.556 190 S HA 0.394 4.865 4.470 0.001 0.000 0.216 190 S C 1.276 175.885 174.600 0.015 0.000 0.970 190 S CA 0.578 58.779 58.200 0.002 0.000 0.912 190 S CB 0.301 63.499 63.200 -0.003 0.000 0.790 190 S HN 1.523 nan 8.310 nan 0.000 0.504 191 G N 1.516 110.331 108.800 0.025 0.000 2.157 191 G HA2 -0.178 3.782 3.960 0.001 0.000 0.239 191 G HA3 -0.178 3.782 3.960 0.001 0.000 0.239 191 G C 0.188 175.137 174.900 0.081 0.000 0.982 191 G CA -0.214 44.910 45.100 0.040 0.000 0.650 191 G HN 0.848 nan 8.290 nan 0.000 0.527 192 A N -0.288 122.583 122.820 0.084 0.000 2.511 192 A HA 0.610 4.930 4.320 0.001 0.000 0.242 192 A C -0.345 177.350 177.584 0.185 0.000 1.069 192 A CA 0.865 52.965 52.037 0.105 0.000 0.763 192 A CB 0.408 19.452 19.000 0.073 0.000 1.001 192 A HN 1.715 nan 8.150 nan 0.000 0.498 193 Y N 3.430 123.755 120.300 0.041 0.000 2.357 193 Y HA 0.419 4.969 4.550 0.000 0.000 0.319 193 Y C -2.762 173.178 175.900 0.066 0.000 1.225 193 Y CA -1.680 56.450 58.100 0.050 0.000 1.095 193 Y CB 1.866 40.346 38.460 0.034 0.000 1.302 193 Y HN 0.577 nan 8.280 nan 0.000 0.429 194 P HA 0.210 nan 4.420 nan 0.000 0.271 194 P C -0.910 176.290 177.300 -0.166 0.000 1.218 194 P CA -0.093 62.553 63.100 -0.757 0.000 0.780 194 P CB 1.714 33.160 31.700 -0.424 0.000 0.901 195 V N 4.660 124.557 119.914 -0.028 0.000 2.348 195 V HA 0.227 4.347 4.120 0.001 0.000 0.270 195 V C 0.645 176.804 176.094 0.107 0.000 1.037 195 V CA -0.342 61.986 62.300 0.047 0.000 0.872 195 V CB 0.229 32.082 31.823 0.050 0.000 1.002 195 V HN 0.353 nan 8.190 nan 0.000 0.464 196 I N 5.644 126.296 120.570 0.136 0.000 2.353 196 I HA 0.459 4.629 4.170 0.001 0.000 0.293 196 I C -0.320 175.877 176.117 0.134 0.000 0.992 196 I CA -0.488 60.932 61.300 0.201 0.000 1.268 196 I CB 1.671 39.788 38.000 0.196 0.000 1.387 196 I HN 0.258 nan 8.210 nan 0.000 0.478 197 V N 4.550 124.523 119.914 0.098 0.000 2.495 197 V HA 0.361 4.482 4.120 0.001 0.000 0.298 197 V C -0.065 176.011 176.094 -0.029 0.000 1.031 197 V CA -0.598 61.724 62.300 0.037 0.000 0.871 197 V CB 1.777 33.597 31.823 -0.005 0.000 0.988 197 V HN 0.761 nan 8.190 nan 0.000 0.432 198 S N 3.382 119.069 115.700 -0.022 0.000 2.438 198 S HA 0.656 5.127 4.470 0.001 0.000 0.316 198 S C -0.730 173.816 174.600 -0.090 0.000 1.084 198 S CA -0.372 57.779 58.200 -0.083 0.000 1.107 198 S CB 0.639 63.812 63.200 -0.044 0.000 0.981 198 S HN 0.891 nan 8.310 nan 0.000 0.466 199 E N 5.672 125.780 120.200 -0.154 0.000 2.313 199 E HA 0.458 4.808 4.350 0.001 0.000 0.280 199 E C -2.436 174.010 176.600 -0.256 0.000 0.898 199 E CA -1.677 54.620 56.400 -0.171 0.000 0.803 199 E CB 1.666 31.294 29.700 -0.120 0.000 1.286 199 E HN 0.318 nan 8.360 nan 0.000 0.401 200 P HA -0.068 nan 4.420 nan 0.000 0.215 200 P C 0.349 177.504 177.300 -0.242 0.000 1.157 200 P CA 0.494 63.246 63.100 -0.581 0.000 0.859 200 P CB 0.100 31.218 31.700 -0.969 0.000 0.786 201 S N 0.521 116.145 115.700 -0.126 0.000 2.525 201 S HA -0.032 4.438 4.470 0.001 0.000 0.285 201 S C 1.378 175.977 174.600 -0.002 0.000 1.283 201 S CA -0.227 57.967 58.200 -0.010 0.000 1.072 201 S CB -0.001 63.237 63.200 0.063 0.000 0.867 201 S HN 0.248 nan 8.310 nan 0.000 0.492 202 E N 4.943 125.163 120.200 0.033 0.000 2.274 202 E HA -0.140 4.210 4.350 0.001 0.000 0.194 202 E C 1.381 178.019 176.600 0.063 0.000 0.996 202 E CA 0.802 57.218 56.400 0.028 0.000 0.840 202 E CB -0.298 29.425 29.700 0.039 0.000 0.772 202 E HN 0.781 nan 8.360 nan 0.000 0.491 203 F N 1.998 121.933 119.950 -0.025 0.000 2.084 203 F HA 0.007 4.534 4.527 0.000 0.000 0.296 203 F C 2.187 177.968 175.800 -0.032 0.000 1.111 203 F CA 1.592 59.580 58.000 -0.020 0.000 1.224 203 F CB -0.115 38.881 39.000 -0.007 0.000 0.991 203 F HN -0.147 nan 8.300 nan 0.000 0.471 204 R N 0.010 120.459 120.500 -0.084 0.000 2.096 204 R HA -0.086 4.255 4.340 0.001 0.000 0.235 204 R C 2.312 178.496 176.300 -0.193 0.000 1.127 204 R CA 1.502 57.491 56.100 -0.186 0.000 0.968 204 R CB -0.306 29.965 30.300 -0.050 0.000 0.861 204 R HN 0.321 nan 8.270 nan 0.000 0.440 205 R N 0.700 121.118 120.500 -0.137 0.000 2.148 205 R HA -0.071 4.270 4.340 0.001 0.000 0.223 205 R C 2.249 178.469 176.300 -0.134 0.000 1.088 205 R CA 0.819 56.845 56.100 -0.123 0.000 0.985 205 R CB -0.165 30.078 30.300 -0.096 0.000 0.880 205 R HN 0.120 nan 8.270 nan 0.000 0.451 206 K N 1.912 122.216 120.400 -0.161 0.000 2.001 206 K HA -0.110 4.210 4.320 0.001 0.000 0.208 206 K C 1.978 178.453 176.600 -0.208 0.000 1.048 206 K CA 1.304 57.495 56.287 -0.160 0.000 0.932 206 K CB -0.256 32.161 32.500 -0.139 0.000 0.715 206 K HN 0.182 nan 8.250 nan 0.000 0.437 207 L N 0.989 122.016 121.223 -0.328 0.000 2.079 207 L HA -0.182 4.159 4.340 0.001 0.000 0.210 207 L C 2.807 179.551 176.870 -0.210 0.000 1.081 207 L CA 1.374 56.022 54.840 -0.320 0.000 0.752 207 L CB -0.616 41.169 42.059 -0.457 0.000 0.896 207 L HN 0.329 nan 8.230 nan 0.000 0.433 208 A N -0.371 122.337 122.820 -0.185 0.000 1.902 208 A HA -0.183 4.137 4.320 0.001 0.000 0.217 208 A C 2.240 179.758 177.584 -0.110 0.000 1.181 208 A CA 1.328 53.281 52.037 -0.139 0.000 0.623 208 A CB -0.267 18.661 19.000 -0.120 0.000 0.818 208 A HN 0.200 nan 8.150 nan 0.000 0.443 209 K N 0.082 120.421 120.400 -0.102 0.000 2.209 209 K HA -0.092 4.228 4.320 0.001 0.000 0.204 209 K C 1.795 178.345 176.600 -0.084 0.000 1.048 209 K CA 1.492 57.728 56.287 -0.084 0.000 0.940 209 K CB -0.234 32.221 32.500 -0.075 0.000 0.729 209 K HN 0.531 nan 8.250 nan 0.000 0.451 210 K N 0.314 120.654 120.400 -0.101 0.000 2.076 210 K HA -0.011 4.309 4.320 0.001 0.000 0.204 210 K C 2.100 178.648 176.600 -0.086 0.000 1.051 210 K CA 0.467 56.699 56.287 -0.092 0.000 0.949 210 K CB 0.057 32.492 32.500 -0.108 0.000 0.726 210 K HN -0.168 nan 8.250 nan 0.000 0.443 211 V N -0.279 119.575 119.914 -0.100 0.000 2.287 211 V HA -0.161 3.960 4.120 0.001 0.000 0.248 211 V C 1.550 177.598 176.094 -0.076 0.000 1.053 211 V CA 2.077 64.320 62.300 -0.096 0.000 1.027 211 V CB -0.219 31.535 31.823 -0.115 0.000 0.646 211 V HN 0.702 nan 8.190 nan 0.000 0.447 212 G N -1.956 106.803 108.800 -0.069 0.000 2.834 212 G HA2 0.126 4.086 3.960 0.001 0.000 0.217 212 G HA3 0.126 4.086 3.960 0.001 0.000 0.217 212 G C 0.207 175.085 174.900 -0.036 0.000 0.974 212 G CA -0.022 45.049 45.100 -0.048 0.000 0.826 212 G HN 0.849 nan 8.290 nan 0.000 0.584 213 A N 0.488 123.281 122.820 -0.045 0.000 2.587 213 A HA 0.421 4.741 4.320 0.001 0.000 0.233 213 A C 1.128 178.683 177.584 -0.048 0.000 1.049 213 A CA 1.218 53.239 52.037 -0.027 0.000 0.754 213 A CB 0.257 19.242 19.000 -0.026 0.000 0.977 213 A HN 0.241 nan 8.150 nan 0.000 0.509 214 D N -0.448 119.921 120.400 -0.051 0.000 2.301 214 D HA 0.103 4.743 4.640 0.001 0.000 0.206 214 D C -0.702 175.286 176.300 -0.521 0.000 0.979 214 D CA 1.430 55.295 54.000 -0.226 0.000 0.874 214 D CB 0.212 40.895 40.800 -0.195 0.000 0.968 214 D HN 0.610 nan 8.370 nan 0.000 0.510 215 Y N 0.105 120.443 120.300 0.063 0.000 2.433 215 Y HA 0.297 4.847 4.550 0.001 0.000 0.337 215 Y C -0.201 175.757 175.900 0.097 0.000 1.026 215 Y CA -1.288 56.902 58.100 0.149 0.000 1.037 215 Y CB 2.067 40.686 38.460 0.265 0.000 1.245 215 Y HN -0.315 nan 8.280 nan 0.000 0.443 216 V N 1.372 121.383 119.914 0.162 0.000 2.715 216 V HA 0.939 5.060 4.120 0.001 0.000 0.310 216 V C -1.314 174.637 176.094 -0.237 0.000 1.054 216 V CA -0.844 61.440 62.300 -0.027 0.000 0.928 216 V CB 1.604 33.395 31.823 -0.054 0.000 1.007 216 V HN 0.624 nan 8.190 nan 0.000 0.437 217 V N 2.818 122.476 119.914 -0.427 0.000 2.876 217 V HA 0.625 4.746 4.120 0.001 0.000 0.312 217 V C -0.916 174.970 176.094 -0.347 0.000 1.085 217 V CA -0.678 61.228 62.300 -0.656 0.000 0.945 217 V CB 2.175 33.251 31.823 -1.245 0.000 1.017 217 V HN 1.121 nan 8.190 nan 0.000 0.428 218 N N 6.410 124.953 118.700 -0.262 0.000 2.420 218 N HA 0.452 5.193 4.740 0.001 0.000 0.249 218 N C -1.793 173.629 175.510 -0.147 0.000 1.033 218 N CA -2.010 50.926 53.050 -0.190 0.000 0.944 218 N CB 1.984 40.411 38.487 -0.101 0.000 1.113 218 N HN 0.538 nan 8.380 nan 0.000 0.502 219 P HA -0.034 nan 4.420 nan 0.000 0.237 219 P C 0.852 178.305 177.300 0.256 0.000 1.178 219 P CA 0.678 63.769 63.100 -0.015 0.000 0.766 219 P CB 0.136 31.813 31.700 -0.038 0.000 0.876 220 F N 0.588 120.524 119.950 -0.023 0.000 2.317 220 F HA 0.104 4.631 4.527 0.000 0.000 0.293 220 F C 2.243 178.038 175.800 -0.009 0.000 1.085 220 F CA 0.395 58.390 58.000 -0.009 0.000 1.390 220 F CB -1.422 37.578 39.000 0.000 0.000 1.077 220 F HN -0.051 nan 8.300 nan 0.000 0.517 221 E N 0.237 120.535 120.200 0.163 0.000 2.435 221 E HA -0.003 4.347 4.350 0.001 0.000 0.195 221 E C -0.038 176.598 176.600 0.061 0.000 1.029 221 E CA 0.263 56.715 56.400 0.087 0.000 0.865 221 E CB 0.331 30.061 29.700 0.050 0.000 0.833 221 E HN 0.426 nan 8.360 nan 0.000 0.510 222 E N -0.395 119.839 120.200 0.056 0.000 2.388 222 E HA 0.078 4.428 4.350 0.001 0.000 0.282 222 E C -1.737 174.887 176.600 0.040 0.000 1.026 222 E CA -0.652 55.773 56.400 0.042 0.000 0.820 222 E CB 0.870 30.581 29.700 0.017 0.000 1.226 222 E HN -0.097 nan 8.360 nan 0.000 0.432 223 D N 4.703 125.139 120.400 0.059 0.000 2.339 223 D HA 0.150 4.790 4.640 0.001 0.000 0.256 223 D C -1.508 174.832 176.300 0.066 0.000 1.214 223 D CA -2.073 51.961 54.000 0.056 0.000 0.877 223 D CB 1.519 42.350 40.800 0.050 0.000 1.111 223 D HN 0.185 nan 8.370 nan 0.000 0.478 224 P HA -0.106 nan 4.420 nan 0.000 0.218 224 P C 1.566 178.913 177.300 0.079 0.000 1.152 224 P CA 0.277 63.389 63.100 0.020 0.000 0.826 224 P CB 0.299 31.980 31.700 -0.032 0.000 0.790 225 V N 1.789 121.721 119.914 0.030 0.000 2.252 225 V HA -0.264 3.857 4.120 0.001 0.000 0.249 225 V C 2.786 178.898 176.094 0.031 0.000 1.056 225 V CA 2.712 65.016 62.300 0.007 0.000 1.022 225 V CB -1.394 30.415 31.823 -0.024 0.000 0.641 225 V HN 0.185 nan 8.190 nan 0.000 0.445 226 K N 0.018 120.448 120.400 0.050 0.000 2.211 226 K HA -0.139 4.181 4.320 0.001 0.000 0.203 226 K C 1.842 178.471 176.600 0.047 0.000 1.050 226 K CA 1.390 57.698 56.287 0.035 0.000 0.945 226 K CB -0.585 31.936 32.500 0.035 0.000 0.732 226 K HN 0.348 nan 8.250 nan 0.000 0.451 227 F N 0.330 120.245 119.950 -0.058 0.000 2.075 227 F HA -0.176 4.351 4.527 0.000 0.000 0.297 227 F C 1.831 177.558 175.800 -0.121 0.000 1.113 227 F CA 1.589 59.542 58.000 -0.079 0.000 1.218 227 F CB -0.433 38.531 39.000 -0.060 0.000 0.984 227 F HN -0.130 nan 8.300 nan 0.000 0.472 228 V N 0.409 120.371 119.914 0.081 0.000 2.255 228 V HA -0.389 3.732 4.120 0.001 0.000 0.247 228 V C 2.470 178.490 176.094 -0.123 0.000 1.051 228 V CA 2.051 64.325 62.300 -0.043 0.000 1.018 228 V CB -0.663 31.160 31.823 -0.001 0.000 0.641 228 V HN 0.315 nan 8.190 nan 0.000 0.445 229 M N -0.600 118.950 119.600 -0.084 0.000 2.143 229 M HA -0.221 4.260 4.480 0.001 0.000 0.258 229 M C 1.966 178.191 176.300 -0.125 0.000 1.071 229 M CA 1.531 56.779 55.300 -0.088 0.000 1.088 229 M CB -1.615 30.951 32.600 -0.057 0.000 1.360 229 M HN 0.431 nan 8.290 nan 0.000 0.404 230 D N 0.355 120.653 120.400 -0.170 0.000 2.103 230 D HA -0.146 4.495 4.640 0.001 0.000 0.190 230 D C 2.047 178.173 176.300 -0.290 0.000 0.997 230 D CA 1.548 55.408 54.000 -0.234 0.000 0.833 230 D CB -0.052 40.545 40.800 -0.338 0.000 0.961 230 D HN 0.361 nan 8.370 nan 0.000 0.447 231 I N 0.438 120.753 120.570 -0.425 0.000 2.493 231 I HA -0.174 3.996 4.170 0.001 0.000 0.254 231 I C 1.822 177.782 176.117 -0.262 0.000 1.160 231 I CA 1.071 62.096 61.300 -0.458 0.000 1.445 231 I CB -0.055 37.502 38.000 -0.740 0.000 1.086 231 I HN 0.034 nan 8.210 nan 0.000 0.433 232 T N -3.626 110.812 114.554 -0.193 0.000 3.269 232 T HA 0.150 4.500 4.350 0.001 0.000 0.269 232 T C 0.179 174.827 174.700 -0.086 0.000 0.993 232 T CA -0.602 61.426 62.100 -0.120 0.000 0.909 232 T CB -0.505 68.306 68.868 -0.095 0.000 1.115 232 T HN 0.121 nan 8.240 nan 0.000 0.543 233 D N 1.963 122.308 120.400 -0.092 0.000 2.827 233 D HA -0.170 4.470 4.640 0.001 0.000 0.217 233 D C 1.488 177.755 176.300 -0.056 0.000 1.233 233 D CA 1.939 55.897 54.000 -0.070 0.000 0.618 233 D CB -1.547 39.224 40.800 -0.049 0.000 0.984 233 D HN 0.989 nan 8.370 nan 0.000 0.399 234 G N -1.094 107.669 108.800 -0.062 0.000 2.199 234 G HA2 -0.329 3.631 3.960 0.001 0.000 0.254 234 G HA3 -0.329 3.631 3.960 0.001 0.000 0.254 234 G C 1.191 176.069 174.900 -0.038 0.000 0.982 234 G CA 0.666 45.738 45.100 -0.046 0.000 0.632 234 G HN 0.927 nan 8.290 nan 0.000 0.529 235 A N -0.011 122.786 122.820 -0.038 0.000 1.970 235 A HA 0.576 4.896 4.320 0.001 0.000 0.216 235 A C 2.270 179.839 177.584 -0.025 0.000 1.170 235 A CA 2.133 54.154 52.037 -0.026 0.000 0.645 235 A CB -0.425 18.563 19.000 -0.021 0.000 0.816 235 A HN 2.668 nan 8.150 nan 0.000 0.447 236 G N -1.650 107.129 108.800 -0.036 0.000 2.699 236 G HA2 0.187 4.147 3.960 0.001 0.000 0.686 236 G HA3 0.187 4.147 3.960 0.001 0.000 0.686 236 G C -0.114 174.773 174.900 -0.022 0.000 1.301 236 G CA -0.253 44.827 45.100 -0.032 0.000 0.816 236 G HN 1.691 nan 8.290 nan 0.000 0.595 237 V N -1.260 118.646 119.914 -0.013 0.000 2.881 237 V HA 0.725 4.845 4.120 0.001 0.000 0.303 237 V C 1.391 177.506 176.094 0.035 0.000 1.070 237 V CA 0.953 63.260 62.300 0.012 0.000 1.074 237 V CB 1.689 33.535 31.823 0.038 0.000 1.012 237 V HN 1.026 nan 8.190 nan 0.000 0.482 238 E N 1.966 122.190 120.200 0.040 0.000 2.158 238 E HA 0.126 4.476 4.350 0.001 0.000 0.191 238 E C 0.168 176.812 176.600 0.072 0.000 0.982 238 E CA 0.607 57.037 56.400 0.050 0.000 0.823 238 E CB 0.394 30.120 29.700 0.043 0.000 0.766 238 E HN 0.713 nan 8.360 nan 0.000 0.468 239 V N 1.130 121.096 119.914 0.087 0.000 2.588 239 V HA 0.334 4.454 4.120 0.001 0.000 0.304 239 V C -1.139 175.061 176.094 0.177 0.000 1.042 239 V CA -0.903 61.459 62.300 0.103 0.000 0.877 239 V CB 1.602 33.465 31.823 0.066 0.000 0.996 239 V HN 0.088 nan 8.190 nan 0.000 0.425 240 F N 6.652 126.614 119.950 0.021 0.000 2.507 240 F HA 0.797 5.325 4.527 0.000 0.000 0.328 240 F C -1.287 174.516 175.800 0.006 0.000 1.136 240 F CA -1.244 56.768 58.000 0.021 0.000 0.930 240 F CB 1.309 40.319 39.000 0.016 0.000 1.166 240 F HN 0.347 nan 8.300 nan 0.000 0.436 241 L N 5.369 126.428 121.223 -0.274 0.000 2.322 241 L HA 0.540 4.880 4.340 0.001 0.000 0.281 241 L C -0.278 176.250 176.870 -0.570 0.000 1.014 241 L CA -0.784 53.775 54.840 -0.468 0.000 0.815 241 L CB 1.557 43.510 42.059 -0.177 0.000 1.247 241 L HN 0.496 nan 8.230 nan 0.000 0.421 242 E N 2.397 122.151 120.200 -0.743 0.000 2.063 242 E HA 0.249 4.600 4.350 0.001 0.000 0.265 242 E C -0.488 175.856 176.600 -0.428 0.000 0.919 242 E CA -0.204 55.938 56.400 -0.430 0.000 0.756 242 E CB 0.893 30.386 29.700 -0.345 0.000 1.120 242 E HN 0.490 nan 8.360 nan 0.000 0.414 243 F N 0.948 120.838 119.950 -0.101 0.000 2.656 243 F HA -0.047 4.480 4.527 0.001 0.000 0.291 243 F C 2.353 178.092 175.800 -0.103 0.000 1.122 243 F CA 0.547 58.488 58.000 -0.099 0.000 1.427 243 F CB 0.227 39.182 39.000 -0.076 0.000 1.125 243 F HN 0.391 nan 8.300 nan 0.000 0.583 244 S N -0.327 115.414 115.700 0.069 0.000 2.362 244 S HA 0.165 4.636 4.470 0.001 0.000 0.221 244 S C 2.061 176.594 174.600 -0.111 0.000 1.032 244 S CA 0.906 59.113 58.200 0.012 0.000 0.973 244 S CB -0.694 62.541 63.200 0.058 0.000 0.849 244 S HN 0.514 nan 8.310 nan 0.000 0.465 245 G N 1.218 109.849 108.800 -0.283 0.000 2.143 245 G HA2 -0.082 3.878 3.960 0.001 0.000 0.249 245 G HA3 -0.082 3.878 3.960 0.001 0.000 0.249 245 G C 0.167 174.993 174.900 -0.123 0.000 0.981 245 G CA 0.086 44.785 45.100 -0.669 0.000 0.665 245 G HN 1.411 nan 8.290 nan 0.000 0.528 246 A N 0.570 123.456 122.820 0.111 0.000 2.410 246 A HA 0.693 5.013 4.320 0.001 0.000 0.292 246 A C -0.101 177.718 177.584 0.390 0.000 1.232 246 A CA -0.392 51.783 52.037 0.231 0.000 0.893 246 A CB 0.478 19.588 19.000 0.184 0.000 1.131 246 A HN 0.098 nan 8.150 nan 0.000 0.530 247 P HA -0.269 nan 4.420 nan 0.000 0.222 247 P C 1.459 178.842 177.300 0.137 0.000 1.155 247 P CA 1.907 65.132 63.100 0.207 0.000 0.890 247 P CB 0.258 32.029 31.700 0.119 0.000 0.790 248 K N -1.030 119.459 120.400 0.149 0.000 2.155 248 K HA 0.004 4.324 4.320 0.001 0.000 0.203 248 K C 1.959 178.628 176.600 0.115 0.000 1.052 248 K CA 1.085 57.437 56.287 0.108 0.000 0.948 248 K CB -0.522 32.046 32.500 0.112 0.000 0.728 248 K HN -0.029 nan 8.250 nan 0.000 0.448 249 A N 1.057 123.981 122.820 0.173 0.000 1.930 249 A HA -0.121 4.199 4.320 0.001 0.000 0.217 249 A C 1.969 179.672 177.584 0.198 0.000 1.175 249 A CA 1.175 53.316 52.037 0.172 0.000 0.627 249 A CB -0.610 18.519 19.000 0.216 0.000 0.815 249 A HN 0.368 nan 8.150 nan 0.000 0.443 250 L N 0.349 121.745 121.223 0.289 0.000 1.963 250 L HA -0.260 4.081 4.340 0.001 0.000 0.220 250 L C 2.368 179.267 176.870 0.048 0.000 1.076 250 L CA 2.905 57.904 54.840 0.265 0.000 0.772 250 L CB -0.777 41.330 42.059 0.080 0.000 0.892 250 L HN 0.629 nan 8.230 nan 0.000 0.435 251 E N -1.055 119.136 120.200 -0.015 0.000 2.049 251 E HA -0.314 4.037 4.350 0.001 0.000 0.198 251 E C 2.055 178.589 176.600 -0.110 0.000 1.007 251 E CA 2.010 58.368 56.400 -0.069 0.000 0.809 251 E CB -0.224 29.448 29.700 -0.047 0.000 0.749 251 E HN 0.741 nan 8.360 nan 0.000 0.450 252 Q N -0.638 119.105 119.800 -0.095 0.000 2.167 252 Q HA -0.080 4.260 4.340 0.001 0.000 0.202 252 Q C 2.223 178.042 176.000 -0.301 0.000 0.970 252 Q CA 1.122 56.846 55.803 -0.132 0.000 0.855 252 Q CB -0.125 28.575 28.738 -0.064 0.000 0.911 252 Q HN 0.385 nan 8.270 nan 0.000 0.438 253 G N 1.047 109.498 108.800 -0.582 0.000 2.408 253 G HA2 -0.134 3.826 3.960 0.001 0.000 0.215 253 G HA3 -0.134 3.826 3.960 0.001 0.000 0.215 253 G C 1.441 175.746 174.900 -0.991 0.000 1.156 253 G CA 0.127 44.378 45.100 -1.414 0.000 0.793 253 G HN 0.138 nan 8.290 nan 0.000 0.535 254 L N 0.015 120.926 121.223 -0.520 0.000 2.127 254 L HA -0.100 4.240 4.340 0.001 0.000 0.211 254 L C 2.864 179.632 176.870 -0.170 0.000 1.089 254 L CA 1.315 56.034 54.840 -0.202 0.000 0.757 254 L CB -0.238 41.749 42.059 -0.119 0.000 0.899 254 L HN 0.217 nan 8.230 nan 0.000 0.434 255 K N -0.142 120.149 120.400 -0.181 0.000 2.167 255 K HA 0.014 4.335 4.320 0.001 0.000 0.203 255 K C 2.047 178.581 176.600 -0.111 0.000 1.052 255 K CA 1.079 57.297 56.287 -0.116 0.000 0.956 255 K CB -0.098 32.349 32.500 -0.088 0.000 0.735 255 K HN 0.233 nan 8.250 nan 0.000 0.451 256 A N 1.239 123.960 122.820 -0.166 0.000 2.178 256 A HA 0.061 4.381 4.320 0.001 0.000 0.211 256 A C 0.896 178.426 177.584 -0.089 0.000 1.157 256 A CA -0.092 51.872 52.037 -0.121 0.000 0.780 256 A CB 0.151 19.069 19.000 -0.137 0.000 0.828 256 A HN 0.108 nan 8.150 nan 0.000 0.476 257 V N 0.505 120.364 119.914 -0.091 0.000 2.775 257 V HA 0.319 4.439 4.120 0.001 0.000 0.299 257 V C 0.774 176.867 176.094 -0.003 0.000 1.062 257 V CA 0.124 62.417 62.300 -0.012 0.000 1.063 257 V CB 1.262 33.114 31.823 0.049 0.000 0.994 257 V HN 0.390 nan 8.190 nan 0.000 0.483 258 T N 7.500 122.061 114.554 0.013 0.000 2.899 258 T HA 0.372 4.722 4.350 0.001 0.000 0.295 258 T C -2.479 172.234 174.700 0.022 0.000 1.033 258 T CA -1.135 60.972 62.100 0.011 0.000 1.084 258 T CB 1.139 70.014 68.868 0.013 0.000 0.979 258 T HN 0.683 nan 8.240 nan 0.000 0.532 259 P HA 0.186 nan 4.420 nan 0.000 0.268 259 P C 0.982 178.303 177.300 0.035 0.000 1.208 259 P CA 0.816 63.936 63.100 0.033 0.000 0.777 259 P CB 0.115 31.834 31.700 0.032 0.000 0.875 260 G N 1.034 109.858 108.800 0.040 0.000 2.322 260 G HA2 -0.262 3.698 3.960 0.001 0.000 0.264 260 G HA3 -0.262 3.698 3.960 0.001 0.000 0.264 260 G C 0.802 175.728 174.900 0.044 0.000 0.992 260 G CA 0.365 45.488 45.100 0.039 0.000 0.624 260 G HN 0.918 nan 8.290 nan 0.000 0.543 261 G N -0.495 108.333 108.800 0.047 0.000 2.794 261 G HA2 0.361 4.322 3.960 0.001 0.000 0.249 261 G HA3 0.361 4.322 3.960 0.001 0.000 0.249 261 G C 0.199 175.144 174.900 0.074 0.000 1.236 261 G CA 0.539 45.675 45.100 0.060 0.000 0.880 261 G HN 0.634 nan 8.290 nan 0.000 0.586 262 R N -0.932 119.623 120.500 0.092 0.000 2.628 262 R HA 0.534 4.875 4.340 0.001 0.000 0.288 262 R C -1.763 174.607 176.300 0.116 0.000 0.980 262 R CA -0.485 55.681 56.100 0.110 0.000 0.891 262 R CB 2.124 32.487 30.300 0.105 0.000 1.188 262 R HN 0.326 nan 8.270 nan 0.000 0.450 263 V N 2.243 122.226 119.914 0.115 0.000 2.638 263 V HA 0.418 4.538 4.120 0.001 0.000 0.306 263 V C -0.538 175.556 176.094 0.002 0.000 1.052 263 V CA -0.735 61.588 62.300 0.039 0.000 0.885 263 V CB 2.281 34.162 31.823 0.097 0.000 0.999 263 V HN 0.783 nan 8.190 nan 0.000 0.424 264 S N 5.461 121.057 115.700 -0.174 0.000 2.456 264 S HA 0.628 5.099 4.470 0.001 0.000 0.316 264 S C -0.471 173.954 174.600 -0.291 0.000 1.089 264 S CA -0.510 57.585 58.200 -0.174 0.000 1.101 264 S CB 0.937 64.006 63.200 -0.219 0.000 0.995 264 S HN 0.537 nan 8.310 nan 0.000 0.468 265 L N 4.472 125.597 121.223 -0.163 0.000 2.270 265 L HA 0.353 4.694 4.340 0.001 0.000 0.286 265 L C 0.470 177.242 176.870 -0.163 0.000 1.059 265 L CA -0.314 54.441 54.840 -0.142 0.000 0.839 265 L CB 0.764 42.836 42.059 0.021 0.000 1.221 265 L HN 0.575 nan 8.230 nan 0.000 0.431 266 L N 2.786 123.829 121.223 -0.300 0.000 2.356 266 L HA 0.435 4.776 4.340 0.001 0.000 0.193 266 L C 1.493 178.222 176.870 -0.234 0.000 1.087 266 L CA 0.761 55.433 54.840 -0.280 0.000 0.817 266 L CB -0.137 41.645 42.059 -0.463 0.000 1.035 266 L HN 0.507 nan 8.230 nan 0.000 0.482 267 G N 1.465 110.086 108.800 -0.299 0.000 2.265 267 G HA2 0.255 4.215 3.960 0.001 0.000 0.240 267 G HA3 0.255 4.215 3.960 0.001 0.000 0.240 267 G C -0.440 174.133 174.900 -0.545 0.000 1.270 267 G CA -0.232 44.667 45.100 -0.335 0.000 0.901 267 G HN 0.238 nan 8.290 nan 0.000 0.507 268 L N 1.459 122.446 121.223 -0.394 0.000 2.350 268 L HA 0.404 4.745 4.340 0.001 0.000 0.275 268 L C -0.141 176.461 176.870 -0.447 0.000 1.099 268 L CA -0.564 54.070 54.840 -0.343 0.000 0.808 268 L CB 0.987 42.964 42.059 -0.137 0.000 1.149 268 L HN 0.378 nan 8.230 nan 0.000 0.442 269 F N 2.380 122.339 119.950 0.015 0.000 2.397 269 F HA 0.333 4.860 4.527 0.001 0.000 0.331 269 F C -0.889 174.925 175.800 0.023 0.000 1.090 269 F CA -1.361 56.654 58.000 0.025 0.000 1.065 269 F CB 0.385 39.401 39.000 0.028 0.000 1.184 269 F HN 0.422 nan 8.300 nan 0.000 0.499 270 P HA -0.074 nan 4.420 nan 0.000 0.223 270 P C -0.618 176.750 177.300 0.114 0.000 1.151 270 P CA 1.066 64.240 63.100 0.124 0.000 0.787 270 P CB 0.260 32.028 31.700 0.113 0.000 0.788 271 R N -1.418 119.169 120.500 0.145 0.000 2.690 271 R HA 0.342 4.682 4.340 0.001 0.000 0.269 271 R C -1.081 175.263 176.300 0.073 0.000 1.037 271 R CA -0.927 55.227 56.100 0.090 0.000 0.877 271 R CB 0.782 31.120 30.300 0.064 0.000 1.255 271 R HN -0.197 nan 8.270 nan 0.000 0.467 272 E N 1.332 121.554 120.200 0.036 0.000 2.708 272 E HA 0.019 4.369 4.350 0.001 0.000 0.260 272 E C -0.322 176.260 176.600 -0.030 0.000 0.937 272 E CA 0.383 56.784 56.400 0.000 0.000 0.953 272 E CB 0.569 30.272 29.700 0.004 0.000 0.915 272 E HN 0.244 nan 8.360 nan 0.000 0.487 273 V N 3.285 123.144 119.914 -0.092 0.000 2.581 273 V HA 0.198 4.318 4.120 0.001 0.000 0.303 273 V C 0.300 176.362 176.094 -0.053 0.000 1.041 273 V CA -0.773 61.457 62.300 -0.116 0.000 0.907 273 V CB 2.077 33.743 31.823 -0.263 0.000 0.994 273 V HN 0.628 nan 8.190 nan 0.000 0.442 274 T N 5.965 120.502 114.554 -0.028 0.000 2.767 274 T HA 0.594 4.945 4.350 0.001 0.000 0.288 274 T C -0.448 174.257 174.700 0.008 0.000 0.963 274 T CA -0.062 62.046 62.100 0.014 0.000 1.019 274 T CB 0.188 69.061 68.868 0.009 0.000 0.923 274 T HN 0.295 nan 8.240 nan 0.000 0.468 275 I N 2.839 123.453 120.570 0.074 0.000 2.647 275 I HA 0.260 4.430 4.170 0.001 0.000 0.295 275 I C -0.213 175.935 176.117 0.051 0.000 1.078 275 I CA -0.924 60.359 61.300 -0.028 0.000 1.048 275 I CB 2.146 39.998 38.000 -0.245 0.000 1.239 275 I HN 0.580 nan 8.210 nan 0.000 0.421 276 D N 4.950 125.329 120.400 -0.034 0.000 2.470 276 D HA 0.176 4.816 4.640 0.001 0.000 0.226 276 D C 0.908 177.170 176.300 -0.063 0.000 1.196 276 D CA 0.023 54.028 54.000 0.008 0.000 0.979 276 D CB 0.119 40.917 40.800 -0.004 0.000 1.059 276 D HN 0.272 nan 8.370 nan 0.000 0.515 277 F N 2.042 121.939 119.950 -0.088 0.000 2.043 277 F HA -0.293 4.235 4.527 0.001 0.000 0.297 277 F C 2.153 177.839 175.800 -0.191 0.000 1.121 277 F CA 1.148 59.077 58.000 -0.118 0.000 1.199 277 F CB -0.460 38.471 39.000 -0.115 0.000 0.968 277 F HN 0.327 nan 8.300 nan 0.000 0.478 278 N N 0.590 119.243 118.700 -0.078 0.000 2.023 278 N HA -0.244 4.497 4.740 0.001 0.000 0.200 278 N C 1.475 176.768 175.510 -0.361 0.000 1.048 278 N CA 1.974 54.763 53.050 -0.434 0.000 0.872 278 N CB -0.981 37.315 38.487 -0.319 0.000 1.070 278 N HN 0.316 nan 8.380 nan 0.000 0.441 279 N N 0.380 119.047 118.700 -0.055 0.000 2.250 279 N HA 0.027 4.767 4.740 0.001 0.000 0.181 279 N C 1.839 177.378 175.510 0.049 0.000 1.017 279 N CA 0.552 53.674 53.050 0.121 0.000 0.866 279 N CB -0.040 38.519 38.487 0.120 0.000 0.985 279 N HN 0.265 nan 8.380 nan 0.000 0.429 280 L N 0.182 121.377 121.223 -0.046 0.000 2.270 280 L HA 0.133 4.474 4.340 0.001 0.000 0.210 280 L C 1.849 178.662 176.870 -0.095 0.000 1.104 280 L CA 0.672 55.462 54.840 -0.084 0.000 0.804 280 L CB 0.020 41.989 42.059 -0.148 0.000 0.937 280 L HN 0.069 nan 8.230 nan 0.000 0.450 281 I N -1.309 119.189 120.570 -0.119 0.000 3.534 281 I HA -0.034 4.136 4.170 0.001 0.000 0.251 281 I C 2.164 178.262 176.117 -0.031 0.000 1.136 281 I CA 0.254 61.501 61.300 -0.089 0.000 1.475 281 I CB 0.138 38.044 38.000 -0.157 0.000 1.526 281 I HN -0.030 nan 8.210 nan 0.000 0.454 282 I N 1.284 121.813 120.570 -0.068 0.000 2.099 282 I HA -0.299 3.871 4.170 0.001 0.000 0.239 282 I C 2.363 178.481 176.117 0.001 0.000 1.066 282 I CA 1.927 63.168 61.300 -0.097 0.000 1.324 282 I CB -0.337 37.515 38.000 -0.246 0.000 1.037 282 I HN 0.095 nan 8.210 nan 0.000 0.401 283 F N 0.967 120.929 119.950 0.021 0.000 2.407 283 F HA -0.051 4.476 4.527 0.000 0.000 0.299 283 F C 2.187 177.989 175.800 0.004 0.000 1.097 283 F CA 0.933 58.939 58.000 0.011 0.000 1.422 283 F CB -0.785 38.219 39.000 0.008 0.000 1.067 283 F HN -0.027 nan 8.300 nan 0.000 0.539 284 K N 0.053 120.559 120.400 0.176 0.000 2.444 284 K HA 0.330 4.651 4.320 0.001 0.000 0.193 284 K C 1.064 177.708 176.600 0.072 0.000 1.024 284 K CA 0.546 56.892 56.287 0.097 0.000 1.077 284 K CB -0.078 32.456 32.500 0.057 0.000 0.833 284 K HN 0.059 nan 8.250 nan 0.000 0.517 285 A N 1.640 124.507 122.820 0.077 0.000 2.704 285 A HA -0.195 4.125 4.320 0.001 0.000 0.299 285 A C 0.201 177.807 177.584 0.037 0.000 1.507 285 A CA 0.428 52.498 52.037 0.056 0.000 0.776 285 A CB -2.311 16.727 19.000 0.062 0.000 1.027 285 A HN 0.295 nan 8.150 nan 0.000 0.475 286 L N -0.443 120.796 121.223 0.027 0.000 2.499 286 L HA 0.210 4.550 4.340 0.001 0.000 0.281 286 L C 0.997 177.872 176.870 0.008 0.000 1.234 286 L CA 0.716 55.570 54.840 0.023 0.000 0.839 286 L CB 0.431 42.501 42.059 0.017 0.000 1.104 286 L HN 0.707 nan 8.230 nan 0.000 0.500 287 E N 2.352 122.558 120.200 0.010 0.000 2.145 287 E HA 0.485 4.835 4.350 0.001 0.000 0.270 287 E C -1.713 174.846 176.600 -0.068 0.000 0.906 287 E CA -0.652 55.721 56.400 -0.046 0.000 0.761 287 E CB 1.855 31.551 29.700 -0.006 0.000 1.116 287 E HN 0.321 nan 8.360 nan 0.000 0.408 288 V N 4.725 124.535 119.914 -0.174 0.000 2.487 288 V HA 0.284 4.404 4.120 0.001 0.000 0.298 288 V C -1.140 174.819 176.094 -0.224 0.000 1.028 288 V CA -0.851 61.386 62.300 -0.104 0.000 0.860 288 V CB 1.418 33.216 31.823 -0.042 0.000 0.991 288 V HN 0.711 nan 8.190 nan 0.000 0.427 289 H N 2.288 121.346 119.070 -0.020 0.000 2.551 289 H HA 0.571 5.127 4.556 0.001 0.000 0.321 289 H C 0.662 175.977 175.328 -0.021 0.000 1.028 289 H CA -0.022 56.018 56.048 -0.013 0.000 1.215 289 H CB 1.572 31.322 29.762 -0.020 0.000 1.414 289 H HN 0.850 nan 8.280 nan 0.000 0.480 290 G N 3.791 112.646 108.800 0.091 0.000 2.334 290 G HA2 0.281 4.242 3.960 0.001 0.000 0.261 290 G HA3 0.281 4.242 3.960 0.001 0.000 0.261 290 G C -0.378 174.572 174.900 0.084 0.000 1.257 290 G CA -0.319 44.824 45.100 0.070 0.000 0.935 290 G HN 0.494 nan 8.290 nan 0.000 0.480 291 I N 1.892 122.481 120.570 0.033 0.000 2.389 291 I HA 0.471 4.642 4.170 0.001 0.000 0.288 291 I C 0.316 176.446 176.117 0.022 0.000 0.999 291 I CA -0.330 60.985 61.300 0.025 0.000 1.129 291 I CB 1.209 39.177 38.000 -0.053 0.000 1.288 291 I HN 0.419 nan 8.210 nan 0.000 0.444 292 T N 3.131 117.727 114.554 0.071 0.000 2.841 292 T HA 0.723 5.074 4.350 0.001 0.000 0.296 292 T C 0.192 174.945 174.700 0.089 0.000 1.166 292 T CA 0.580 62.715 62.100 0.059 0.000 1.007 292 T CB 1.750 70.649 68.868 0.052 0.000 1.253 292 T HN 1.105 nan 8.240 nan 0.000 0.511 293 G N 2.290 111.138 108.800 0.079 0.000 2.591 293 G HA2 -0.160 3.800 3.960 0.001 0.000 0.278 293 G HA3 -0.160 3.800 3.960 0.001 0.000 0.278 293 G C -0.718 174.183 174.900 0.000 0.000 1.293 293 G CA 0.275 45.419 45.100 0.072 0.000 0.930 293 G HN 0.909 nan 8.290 nan 0.000 0.562 294 R N -1.272 119.225 120.500 -0.006 0.000 2.668 294 R HA 0.448 4.788 4.340 0.001 0.000 0.272 294 R C -1.277 175.016 176.300 -0.012 0.000 1.019 294 R CA -0.942 55.138 56.100 -0.034 0.000 0.894 294 R CB 1.449 31.688 30.300 -0.103 0.000 1.228 294 R HN 0.652 nan 8.270 nan 0.000 0.460 295 H N 2.298 121.342 119.070 -0.042 0.000 2.944 295 H HA 0.169 4.726 4.556 0.000 0.000 0.278 295 H C -0.248 175.104 175.328 0.039 0.000 1.083 295 H CA -0.016 56.047 56.048 0.025 0.000 1.479 295 H CB 0.410 30.148 29.762 -0.040 0.000 1.486 295 H HN 0.128 nan 8.280 nan 0.000 0.493 296 L N 3.961 125.192 121.223 0.014 0.000 2.342 296 L HA 0.063 4.404 4.340 0.001 0.000 0.285 296 L C -0.154 176.672 176.870 -0.072 0.000 1.095 296 L CA 0.068 54.599 54.840 -0.515 0.000 0.843 296 L CB 0.390 41.777 42.059 -1.120 0.000 1.201 296 L HN 0.776 nan 8.230 nan 0.000 0.445 297 W N 0.862 122.320 121.300 0.264 0.000 2.653 297 W HA 0.221 4.882 4.660 0.001 0.000 0.391 297 W C 1.480 178.263 176.519 0.440 0.000 0.962 297 W CA -0.374 57.160 57.345 0.314 0.000 1.900 297 W CB 0.384 30.044 29.460 0.333 0.000 1.176 297 W HN 0.477 nan 8.180 nan 0.000 0.582 298 E N -0.037 120.477 120.200 0.523 0.000 2.136 298 E HA -0.256 4.094 4.350 0.001 0.000 0.208 298 E C 1.966 178.745 176.600 0.298 0.000 1.035 298 E CA 2.707 59.340 56.400 0.389 0.000 0.838 298 E CB -0.783 29.018 29.700 0.169 0.000 0.748 298 E HN 0.041 nan 8.360 nan 0.000 0.459 299 T N -0.688 113.984 114.554 0.197 0.000 2.737 299 T HA -0.134 4.217 4.350 0.001 0.000 0.265 299 T C 1.357 175.987 174.700 -0.116 0.000 1.038 299 T CA 1.248 63.350 62.100 0.003 0.000 1.144 299 T CB -0.468 68.367 68.868 -0.054 0.000 0.866 299 T HN 0.300 nan 8.240 nan 0.000 0.434 300 W N 0.451 121.593 121.300 -0.263 0.000 2.342 300 W HA -0.094 4.566 4.660 0.000 0.000 0.297 300 W C 1.965 178.084 176.519 -0.667 0.000 1.213 300 W CA 0.584 57.476 57.345 -0.755 0.000 1.251 300 W CB -0.738 27.930 29.460 -1.321 0.000 1.136 300 W HN 0.316 nan 8.180 nan 0.000 0.526 301 Y N 0.244 120.580 120.300 0.060 0.000 2.114 301 Y HA -0.288 4.262 4.550 0.001 0.000 0.284 301 Y C 2.649 178.633 175.900 0.139 0.000 1.143 301 Y CA 2.252 60.519 58.100 0.278 0.000 1.135 301 Y CB -1.240 37.402 38.460 0.303 0.000 0.980 301 Y HN -0.189 nan 8.280 nan 0.000 0.499 302 T N -0.568 114.109 114.554 0.206 0.000 2.674 302 T HA -0.185 4.166 4.350 0.001 0.000 0.265 302 T C 2.147 176.853 174.700 0.010 0.000 1.039 302 T CA 1.661 63.812 62.100 0.085 0.000 1.150 302 T CB -0.932 67.950 68.868 0.022 0.000 0.864 302 T HN 0.084 nan 8.240 nan 0.000 0.427 303 V N 1.346 121.207 119.914 -0.089 0.000 2.231 303 V HA -0.228 3.892 4.120 0.001 0.000 0.248 303 V C 2.772 178.836 176.094 -0.050 0.000 1.054 303 V CA 2.128 64.342 62.300 -0.142 0.000 1.015 303 V CB -1.043 30.583 31.823 -0.328 0.000 0.638 303 V HN 0.475 nan 8.190 nan 0.000 0.444 304 S N -0.392 115.315 115.700 0.012 0.000 2.368 304 S HA -0.289 4.181 4.470 0.001 0.000 0.226 304 S C 2.346 177.033 174.600 0.145 0.000 1.044 304 S CA 2.341 60.636 58.200 0.160 0.000 1.062 304 S CB -0.487 62.939 63.200 0.376 0.000 0.931 304 S HN 0.737 nan 8.310 nan 0.000 0.440 305 S N 0.376 116.167 115.700 0.152 0.000 2.383 305 S HA 0.018 4.488 4.470 0.001 0.000 0.227 305 S C 1.890 176.527 174.600 0.061 0.000 1.026 305 S CA 1.140 59.413 58.200 0.123 0.000 0.981 305 S CB -0.468 62.822 63.200 0.149 0.000 0.818 305 S HN 0.540 nan 8.310 nan 0.000 0.472 306 L N 0.583 121.823 121.223 0.029 0.000 2.093 306 L HA -0.002 4.338 4.340 0.001 0.000 0.208 306 L C 2.456 179.308 176.870 -0.030 0.000 1.085 306 L CA 1.094 55.928 54.840 -0.010 0.000 0.755 306 L CB -0.523 41.515 42.059 -0.034 0.000 0.904 306 L HN 0.352 nan 8.230 nan 0.000 0.435 307 I N -0.632 119.923 120.570 -0.025 0.000 2.091 307 I HA -0.341 3.829 4.170 0.001 0.000 0.239 307 I C 2.659 178.772 176.117 -0.006 0.000 1.061 307 I CA 1.257 62.531 61.300 -0.044 0.000 1.317 307 I CB -0.469 37.536 38.000 0.008 0.000 1.031 307 I HN 0.320 nan 8.210 nan 0.000 0.401 308 Q N 0.532 120.363 119.800 0.052 0.000 2.268 308 Q HA -0.221 4.119 4.340 0.001 0.000 0.210 308 Q C 2.377 178.401 176.000 0.039 0.000 0.988 308 Q CA 2.040 57.883 55.803 0.067 0.000 0.883 308 Q CB -0.767 28.026 28.738 0.092 0.000 0.911 308 Q HN 0.701 nan 8.270 nan 0.000 0.430 309 S N -0.667 115.044 115.700 0.019 0.000 2.474 309 S HA -0.013 4.457 4.470 0.001 0.000 0.235 309 S C 1.605 176.200 174.600 -0.009 0.000 0.997 309 S CA 0.914 59.118 58.200 0.007 0.000 0.949 309 S CB -0.461 62.739 63.200 0.000 0.000 0.766 309 S HN 0.520 nan 8.310 nan 0.000 0.517 310 G N 1.677 110.461 108.800 -0.027 0.000 2.244 310 G HA2 -0.308 3.653 3.960 0.001 0.000 0.274 310 G HA3 -0.308 3.653 3.960 0.001 0.000 0.274 310 G C 0.798 175.660 174.900 -0.062 0.000 1.002 310 G CA 0.811 45.881 45.100 -0.050 0.000 0.740 310 G HN 0.547 nan 8.290 nan 0.000 0.516 311 K N -0.673 119.691 120.400 -0.060 0.000 2.393 311 K HA 0.247 4.567 4.320 0.001 0.000 0.193 311 K C 1.166 177.721 176.600 -0.075 0.000 1.026 311 K CA 0.007 56.261 56.287 -0.055 0.000 1.064 311 K CB 0.413 32.891 32.500 -0.037 0.000 0.833 311 K HN 0.449 nan 8.250 nan 0.000 0.521 312 L N 2.536 123.693 121.223 -0.110 0.000 2.283 312 L HA 0.142 4.483 4.340 0.001 0.000 0.287 312 L C 0.282 177.054 176.870 -0.163 0.000 1.073 312 L CA -0.515 54.241 54.840 -0.140 0.000 0.822 312 L CB 0.196 42.152 42.059 -0.173 0.000 1.186 312 L HN -0.079 nan 8.230 nan 0.000 0.436 313 N N 4.040 122.666 118.700 -0.123 0.000 2.807 313 N HA 0.169 4.909 4.740 0.001 0.000 0.259 313 N C 0.571 176.013 175.510 -0.113 0.000 1.149 313 N CA 0.065 53.050 53.050 -0.108 0.000 1.042 313 N CB 0.422 38.861 38.487 -0.080 0.000 1.367 313 N HN 0.604 nan 8.380 nan 0.000 0.516 314 L N 0.369 121.507 121.223 -0.142 0.000 2.408 314 L HA 0.105 4.445 4.340 0.001 0.000 0.215 314 L C 1.102 177.970 176.870 -0.003 0.000 1.081 314 L CA 0.114 54.887 54.840 -0.111 0.000 0.840 314 L CB 0.053 41.969 42.059 -0.237 0.000 1.002 314 L HN 0.312 nan 8.230 nan 0.000 0.468 315 D N 1.014 121.430 120.400 0.027 0.000 2.106 315 D HA -0.159 4.481 4.640 0.001 0.000 0.191 315 D C -0.594 175.708 176.300 0.004 0.000 0.997 315 D CA 1.478 55.523 54.000 0.075 0.000 0.834 315 D CB -1.400 39.452 40.800 0.087 0.000 0.956 315 D HN 0.210 nan 8.370 nan 0.000 0.448 316 P HA -0.067 nan 4.420 nan 0.000 0.222 316 P C 1.407 178.658 177.300 -0.082 0.000 1.142 316 P CA 0.790 63.848 63.100 -0.069 0.000 0.788 316 P CB -0.000 31.648 31.700 -0.085 0.000 0.767 317 I N -1.580 118.952 120.570 -0.064 0.000 2.585 317 I HA -0.030 4.140 4.170 0.001 0.000 0.254 317 I C 1.068 177.159 176.117 -0.044 0.000 1.129 317 I CA 0.436 61.695 61.300 -0.069 0.000 1.455 317 I CB -0.105 37.850 38.000 -0.076 0.000 1.111 317 I HN -0.204 nan 8.210 nan 0.000 0.433 318 I N 2.183 122.737 120.570 -0.027 0.000 2.260 318 I HA 0.002 4.173 4.170 0.001 0.000 0.297 318 I C 1.450 177.522 176.117 -0.075 0.000 1.143 318 I CA -0.008 61.271 61.300 -0.035 0.000 1.271 318 I CB 0.419 38.418 38.000 -0.001 0.000 1.461 318 I HN 0.209 nan 8.210 nan 0.000 0.530 319 T N 0.773 115.278 114.554 -0.081 0.000 3.044 319 T HA 0.089 4.439 4.350 0.001 0.000 0.255 319 T C 0.728 175.099 174.700 -0.549 0.000 1.073 319 T CA 0.606 62.579 62.100 -0.213 0.000 1.125 319 T CB 0.037 68.858 68.868 -0.078 0.000 0.908 319 T HN 0.448 nan 8.240 nan 0.000 0.480 320 H N 1.563 120.496 119.070 -0.229 0.000 2.840 320 H HA 0.442 4.998 4.556 0.000 0.000 0.340 320 H C -0.920 174.054 175.328 -0.590 0.000 1.004 320 H CA -0.897 54.879 56.048 -0.453 0.000 1.288 320 H CB 1.577 31.023 29.762 -0.528 0.000 1.607 320 H HN 0.280 nan 8.280 nan 0.000 0.522 321 K N 3.491 123.602 120.400 -0.483 0.000 2.323 321 K HA 0.389 4.709 4.320 0.001 0.000 0.259 321 K C -1.250 175.138 176.600 -0.354 0.000 0.947 321 K CA -0.878 55.220 56.287 -0.315 0.000 0.819 321 K CB 1.906 34.471 32.500 0.107 0.000 1.109 321 K HN 0.332 nan 8.250 nan 0.000 0.429 322 Y N 1.422 121.717 120.300 -0.008 0.000 2.393 322 Y HA 0.258 4.809 4.550 0.000 0.000 0.341 322 Y C 0.034 176.081 175.900 0.245 0.000 0.988 322 Y CA -1.148 57.011 58.100 0.099 0.000 1.078 322 Y CB 1.778 40.263 38.460 0.041 0.000 1.203 322 Y HN 0.289 nan 8.280 nan 0.000 0.453 323 K N 2.588 123.215 120.400 0.379 0.000 2.248 323 K HA 0.524 4.844 4.320 0.001 0.000 0.281 323 K C 0.611 177.281 176.600 0.116 0.000 1.054 323 K CA -0.106 56.326 56.287 0.241 0.000 0.903 323 K CB 0.949 33.540 32.500 0.152 0.000 1.077 323 K HN 0.908 nan 8.250 nan 0.000 0.474 324 G N 2.210 110.971 108.800 -0.064 0.000 2.726 324 G HA2 -0.308 3.652 3.960 0.001 0.000 0.261 324 G HA3 -0.308 3.652 3.960 0.001 0.000 0.261 324 G C -0.106 174.529 174.900 -0.442 0.000 1.352 324 G CA -0.386 44.464 45.100 -0.417 0.000 0.906 324 G HN 0.560 nan 8.290 nan 0.000 0.566 325 F N 0.489 120.343 119.950 -0.161 0.000 2.664 325 F HA 0.272 4.800 4.527 0.001 0.000 0.301 325 F C 1.876 177.648 175.800 -0.047 0.000 1.126 325 F CA 0.284 58.069 58.000 -0.360 0.000 1.373 325 F CB 0.202 38.883 39.000 -0.532 0.000 1.042 325 F HN 0.308 nan 8.300 nan 0.000 0.535 326 D N 0.458 120.962 120.400 0.174 0.000 2.162 326 D HA -0.046 4.594 4.640 0.001 0.000 0.205 326 D C 1.501 177.890 176.300 0.147 0.000 0.964 326 D CA 1.002 55.116 54.000 0.191 0.000 0.847 326 D CB -0.041 40.828 40.800 0.115 0.000 0.988 326 D HN 0.175 nan 8.370 nan 0.000 0.480 327 K N 1.204 121.627 120.400 0.038 0.000 2.665 327 K HA 0.049 4.370 4.320 0.001 0.000 0.214 327 K C 1.224 177.712 176.600 -0.187 0.000 1.032 327 K CA -0.236 55.961 56.287 -0.150 0.000 1.198 327 K CB -0.430 31.891 32.500 -0.299 0.000 0.941 327 K HN 0.287 nan 8.250 nan 0.000 0.491 328 F N 0.630 120.554 119.950 -0.043 0.000 2.171 328 F HA -0.090 4.438 4.527 0.000 0.000 0.300 328 F C 1.627 177.528 175.800 0.167 0.000 1.090 328 F CA 0.994 59.044 58.000 0.082 0.000 1.293 328 F CB -0.175 38.807 39.000 -0.030 0.000 1.013 328 F HN 0.011 nan 8.300 nan 0.000 0.486 329 E N 0.570 120.382 120.200 -0.646 0.000 2.106 329 E HA -0.235 4.115 4.350 0.001 0.000 0.192 329 E C 2.129 178.686 176.600 -0.070 0.000 0.984 329 E CA 1.247 57.422 56.400 -0.375 0.000 0.806 329 E CB -0.352 29.052 29.700 -0.494 0.000 0.750 329 E HN 0.713 nan 8.360 nan 0.000 0.458 330 E N 1.014 121.133 120.200 -0.134 0.000 2.110 330 E HA -0.207 4.143 4.350 0.001 0.000 0.193 330 E C 2.014 178.568 176.600 -0.077 0.000 0.988 330 E CA 0.971 57.319 56.400 -0.086 0.000 0.804 330 E CB -0.030 29.601 29.700 -0.115 0.000 0.745 330 E HN 0.188 nan 8.360 nan 0.000 0.458 331 A N 0.615 123.353 122.820 -0.138 0.000 1.851 331 A HA -0.171 4.150 4.320 0.001 0.000 0.216 331 A C 1.932 179.388 177.584 -0.213 0.000 1.195 331 A CA 1.561 53.510 52.037 -0.147 0.000 0.622 331 A CB -1.075 17.815 19.000 -0.183 0.000 0.831 331 A HN 0.368 nan 8.150 nan 0.000 0.444 332 F N 0.326 120.192 119.950 -0.140 0.000 2.095 332 F HA -0.156 4.371 4.527 0.000 0.000 0.298 332 F C 2.572 178.348 175.800 -0.041 0.000 1.104 332 F CA 1.694 59.565 58.000 -0.215 0.000 1.232 332 F CB -0.334 38.240 39.000 -0.709 0.000 0.987 332 F HN 0.173 nan 8.300 nan 0.000 0.475 333 E N 0.308 120.634 120.200 0.210 0.000 2.160 333 E HA -0.170 4.180 4.350 0.001 0.000 0.195 333 E C 2.461 179.096 176.600 0.058 0.000 0.991 333 E CA 0.909 57.408 56.400 0.165 0.000 0.810 333 E CB -0.632 29.145 29.700 0.127 0.000 0.742 333 E HN 0.417 nan 8.360 nan 0.000 0.466 334 L N -0.247 120.957 121.223 -0.031 0.000 2.072 334 L HA -0.085 4.255 4.340 0.001 0.000 0.205 334 L C 2.637 179.443 176.870 -0.107 0.000 1.079 334 L CA 0.720 55.489 54.840 -0.118 0.000 0.752 334 L CB -0.318 41.583 42.059 -0.263 0.000 0.906 334 L HN 0.164 nan 8.230 nan 0.000 0.436 335 M N -0.587 118.956 119.600 -0.094 0.000 2.065 335 M HA -0.253 4.228 4.480 0.001 0.000 0.259 335 M C 2.546 178.872 176.300 0.044 0.000 1.071 335 M CA 1.887 57.165 55.300 -0.038 0.000 1.109 335 M CB -0.342 32.222 32.600 -0.059 0.000 1.313 335 M HN 0.151 nan 8.290 nan 0.000 0.408 336 R N -0.265 120.304 120.500 0.114 0.000 2.096 336 R HA -0.163 4.177 4.340 0.001 0.000 0.240 336 R C 1.941 178.303 176.300 0.103 0.000 1.139 336 R CA 1.708 57.905 56.100 0.161 0.000 0.952 336 R CB -0.605 29.843 30.300 0.247 0.000 0.854 336 R HN 0.407 nan 8.270 nan 0.000 0.436 337 A N 0.048 122.904 122.820 0.060 0.000 2.235 337 A HA 0.163 4.484 4.320 0.001 0.000 0.208 337 A C 1.281 178.852 177.584 -0.022 0.000 1.172 337 A CA 0.802 52.850 52.037 0.017 0.000 0.786 337 A CB -0.215 18.782 19.000 -0.005 0.000 0.804 337 A HN 0.519 nan 8.150 nan 0.000 0.479 338 G N -0.776 108.016 108.800 -0.013 0.000 2.176 338 G HA2 -0.271 3.690 3.960 0.001 0.000 0.252 338 G HA3 -0.271 3.690 3.960 0.001 0.000 0.252 338 G C 0.527 175.360 174.900 -0.113 0.000 1.024 338 G CA 0.772 45.870 45.100 -0.002 0.000 0.755 338 G HN 0.500 nan 8.290 nan 0.000 0.507 339 K N 0.078 120.353 120.400 -0.209 0.000 2.372 339 K HA 0.289 4.609 4.320 0.001 0.000 0.200 339 K C 1.282 177.829 176.600 -0.088 0.000 1.022 339 K CA 0.839 56.832 56.287 -0.488 0.000 1.125 339 K CB 0.665 32.949 32.500 -0.359 0.000 0.855 339 K HN 0.606 nan 8.250 nan 0.000 0.524 340 T N -3.676 110.945 114.554 0.112 0.000 2.918 340 T HA 0.620 4.970 4.350 0.001 0.000 0.286 340 T C 0.936 175.813 174.700 0.295 0.000 1.026 340 T CA -0.777 61.476 62.100 0.256 0.000 1.031 340 T CB 2.011 70.879 68.868 -0.001 0.000 1.046 340 T HN 0.047 nan 8.240 nan 0.000 0.479 341 G N 1.329 110.266 108.800 0.228 0.000 2.672 341 G HA2 0.340 4.301 3.960 0.001 0.000 0.200 341 G HA3 0.340 4.301 3.960 0.001 0.000 0.200 341 G C -0.071 174.844 174.900 0.026 0.000 1.819 341 G CA -0.359 44.785 45.100 0.073 0.000 0.902 341 G HN 0.745 nan 8.290 nan 0.000 0.512 342 K N -0.363 120.032 120.400 -0.008 0.000 2.123 342 K HA 0.613 4.933 4.320 0.001 0.000 0.248 342 K C -1.344 175.211 176.600 -0.074 0.000 0.969 342 K CA -0.462 55.798 56.287 -0.045 0.000 0.882 342 K CB 2.462 34.928 32.500 -0.057 0.000 1.080 342 K HN 0.074 nan 8.250 nan 0.000 0.441 343 V N 2.296 122.120 119.914 -0.150 0.000 2.487 343 V HA 0.290 4.411 4.120 0.001 0.000 0.298 343 V C -0.676 175.198 176.094 -0.367 0.000 1.028 343 V CA -0.887 61.256 62.300 -0.261 0.000 0.860 343 V CB 1.893 33.523 31.823 -0.320 0.000 0.991 343 V HN 0.418 nan 8.190 nan 0.000 0.427 344 V N 5.383 125.027 119.914 -0.450 0.000 2.444 344 V HA 0.508 4.628 4.120 0.001 0.000 0.294 344 V C -0.600 175.086 176.094 -0.681 0.000 1.022 344 V CA -0.593 61.398 62.300 -0.515 0.000 0.850 344 V CB 1.540 33.076 31.823 -0.478 0.000 0.992 344 V HN 0.644 nan 8.190 nan 0.000 0.426 345 F N 4.328 124.099 119.950 -0.299 0.000 2.396 345 F HA 0.537 5.064 4.527 0.000 0.000 0.343 345 F C 0.072 175.560 175.800 -0.520 0.000 1.104 345 F CA -0.599 57.252 58.000 -0.248 0.000 1.161 345 F CB 0.655 39.633 39.000 -0.035 0.000 1.146 345 F HN 0.332 nan 8.300 nan 0.000 0.522 346 F N 4.198 124.234 119.950 0.143 0.000 2.308 346 F HA 0.348 4.875 4.527 0.001 0.000 0.370 346 F C -1.764 173.969 175.800 -0.112 0.000 1.100 346 F CA -2.035 55.992 58.000 0.044 0.000 1.108 346 F CB 0.779 39.797 39.000 0.029 0.000 1.293 346 F HN 0.339 nan 8.300 nan 0.000 0.478 347 P HA -0.144 nan 4.420 nan 0.000 0.221 347 P C -0.172 176.983 177.300 -0.242 0.000 1.145 347 P CA 1.454 64.249 63.100 -0.509 0.000 0.795 347 P CB 0.021 31.532 31.700 -0.315 0.000 0.775 348 H N -0.646 118.463 119.070 0.064 0.000 2.360 348 H HA 0.431 4.988 4.556 0.000 0.000 0.233 348 H C 0.091 175.441 175.328 0.036 0.000 1.473 348 H CA -0.237 55.853 56.048 0.070 0.000 1.352 348 H CB 0.071 29.866 29.762 0.054 0.000 1.493 348 H HN -0.087 nan 8.280 nan 0.000 0.533 349 K N 0.000 120.442 120.400 0.071 0.000 2.780 349 K HA 0.000 4.320 4.320 0.001 0.000 0.191 349 K CA 0.000 56.312 56.287 0.042 0.000 0.838 349 K CB 0.000 32.521 32.500 0.036 0.000 1.064 349 K HN 0.000 nan 8.250 nan 0.000 0.543