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 3p2o_1_A DATA FIRST_RESID -2 DATA SEQUENCE SNAXTLLDGK ALSAKIKEEL KEKNQFLKSK GIESCLAVIL VGDNPASQTY DATA SEQUENCE VKSKAKACEE CGIKSLVYHL NENITQNELL ALINTLNHDD SVHGILVQLP DATA SEQUENCE LPDHICKDLI LESIISSKDV DGFHPINVGY LNLGLESGFL PCTPLGVXKL DATA SEQUENCE LKAYEIDLEG KDAVIIGASN IVGRPXATXL LNAGATVSVC HIKTKDLSLY DATA SEQUENCE TRQADLIIVA AGCVNLLRSD XVKEGVIVVD VGINRLESGK IVGDVDFEEV DATA SEQUENCE SKKSSYITPV PGGVGPXTIA XLLENTVKSA KNRL 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.576 174.600 -0.041 0.000 1.055 -2 S CA 0.000 58.181 58.200 -0.032 0.000 1.107 -2 S CB 0.000 63.178 63.200 -0.036 0.000 0.593 -1 N N 0.914 119.587 118.700 -0.045 0.000 2.305 -1 N HA 0.301 5.044 4.740 0.004 0.000 0.232 -1 N C 0.894 176.357 175.510 -0.078 0.000 1.274 -1 N CA 0.812 53.829 53.050 -0.056 0.000 0.870 -1 N CB 0.254 38.704 38.487 -0.060 0.000 1.105 -1 N HN 1.009 nan 8.380 nan 0.000 0.436 3 L N 3.149 124.366 121.223 -0.011 0.000 2.360 3 L HA 0.378 4.720 4.340 0.004 0.000 0.276 3 L C 0.334 177.145 176.870 -0.098 0.000 1.121 3 L CA -0.539 54.312 54.840 0.018 0.000 0.845 3 L CB 0.330 42.434 42.059 0.075 0.000 1.143 3 L HN 0.527 nan 8.230 nan 0.000 0.452 4 L N 3.979 125.120 121.223 -0.136 0.000 2.462 4 L HA 0.053 4.396 4.340 0.004 0.000 0.283 4 L C 0.247 177.114 176.870 -0.005 0.000 1.166 4 L CA -0.054 54.615 54.840 -0.286 0.000 0.964 4 L CB -0.230 41.724 42.059 -0.176 0.000 1.294 4 L HN 0.524 nan 8.230 nan 0.000 0.449 5 D N 2.357 122.855 120.400 0.163 0.000 2.483 5 D HA 0.108 4.750 4.640 0.004 0.000 0.220 5 D C 1.247 177.647 176.300 0.166 0.000 1.173 5 D CA -0.061 54.043 54.000 0.175 0.000 0.964 5 D CB 1.353 42.275 40.800 0.204 0.000 1.046 5 D HN 0.518 nan 8.370 nan 0.000 0.517 6 G N 3.233 112.095 108.800 0.103 0.000 2.448 6 G HA2 -0.240 3.722 3.960 0.004 0.000 0.218 6 G HA3 -0.240 3.722 3.960 0.004 0.000 0.218 6 G C 1.420 176.355 174.900 0.058 0.000 1.135 6 G CA 0.293 45.442 45.100 0.081 0.000 0.784 6 G HN 0.435 nan 8.290 nan 0.000 0.543 7 K N 0.453 120.882 120.400 0.049 0.000 2.025 7 K HA 0.049 4.371 4.320 0.004 0.000 0.207 7 K C 2.816 179.438 176.600 0.037 0.000 1.049 7 K CA 1.136 57.444 56.287 0.035 0.000 0.933 7 K CB -0.246 32.270 32.500 0.026 0.000 0.714 7 K HN 0.198 nan 8.250 nan 0.000 0.438 8 A N 1.303 124.153 122.820 0.050 0.000 1.873 8 A HA -0.151 4.172 4.320 0.004 0.000 0.215 8 A C 2.023 179.624 177.584 0.029 0.000 1.186 8 A CA 1.191 53.252 52.037 0.040 0.000 0.616 8 A CB -0.630 18.401 19.000 0.051 0.000 0.823 8 A HN 0.360 nan 8.150 nan 0.000 0.442 9 L N 1.033 122.281 121.223 0.041 0.000 2.042 9 L HA -0.160 4.182 4.340 0.004 0.000 0.210 9 L C 2.762 179.640 176.870 0.014 0.000 1.076 9 L CA 2.859 57.711 54.840 0.020 0.000 0.749 9 L CB -0.748 41.336 42.059 0.041 0.000 0.893 9 L HN 0.525 nan 8.230 nan 0.000 0.432 10 S N -0.900 114.813 115.700 0.022 0.000 2.402 10 S HA -0.082 4.390 4.470 0.004 0.000 0.229 10 S C 2.082 176.688 174.600 0.010 0.000 1.021 10 S CA 0.758 58.967 58.200 0.014 0.000 0.974 10 S CB -0.877 62.333 63.200 0.015 0.000 0.800 10 S HN 0.487 nan 8.310 nan 0.000 0.484 11 A N 2.127 124.953 122.820 0.011 0.000 1.929 11 A HA 0.044 4.366 4.320 0.004 0.000 0.216 11 A C 2.218 179.804 177.584 0.003 0.000 1.176 11 A CA 1.477 53.519 52.037 0.008 0.000 0.628 11 A CB -0.633 18.373 19.000 0.010 0.000 0.816 11 A HN 0.577 nan 8.150 nan 0.000 0.444 12 K N -0.226 120.173 120.400 -0.001 0.000 2.097 12 K HA -0.075 4.247 4.320 0.004 0.000 0.206 12 K C 1.773 178.368 176.600 -0.008 0.000 1.049 12 K CA 1.478 57.760 56.287 -0.008 0.000 0.933 12 K CB -0.267 32.223 32.500 -0.017 0.000 0.717 12 K HN 0.517 nan 8.250 nan 0.000 0.442 13 I N 0.980 121.547 120.570 -0.005 0.000 2.202 13 I HA -0.262 3.910 4.170 0.004 0.000 0.242 13 I C 2.140 178.256 176.117 -0.001 0.000 1.091 13 I CA 1.252 62.549 61.300 -0.005 0.000 1.368 13 I CB -0.170 37.829 38.000 -0.002 0.000 1.058 13 I HN 0.139 nan 8.210 nan 0.000 0.410 14 K N 0.331 120.733 120.400 0.002 0.000 2.160 14 K HA -0.272 4.051 4.320 0.004 0.000 0.206 14 K C 2.021 178.624 176.600 0.005 0.000 1.047 14 K CA 1.623 57.913 56.287 0.005 0.000 0.930 14 K CB -0.137 32.367 32.500 0.007 0.000 0.720 14 K HN 0.142 nan 8.250 nan 0.000 0.450 15 E N 1.286 121.487 120.200 0.002 0.000 2.072 15 E HA -0.152 4.201 4.350 0.004 0.000 0.191 15 E C 1.576 178.176 176.600 -0.000 0.000 0.985 15 E CA 1.398 57.799 56.400 0.001 0.000 0.801 15 E CB 0.100 29.799 29.700 -0.001 0.000 0.750 15 E HN 0.258 nan 8.360 nan 0.000 0.452 16 E N 0.041 120.238 120.200 -0.005 0.000 2.058 16 E HA -0.183 4.170 4.350 0.004 0.000 0.194 16 E C 2.214 178.812 176.600 -0.003 0.000 0.997 16 E CA 1.229 57.623 56.400 -0.010 0.000 0.801 16 E CB -0.216 29.474 29.700 -0.016 0.000 0.746 16 E HN 0.283 nan 8.360 nan 0.000 0.450 17 L N 1.039 122.263 121.223 0.001 0.000 2.079 17 L HA -0.229 4.113 4.340 0.004 0.000 0.210 17 L C 2.673 179.552 176.870 0.016 0.000 1.081 17 L CA 1.276 56.121 54.840 0.008 0.000 0.752 17 L CB -0.503 41.562 42.059 0.009 0.000 0.896 17 L HN 0.140 nan 8.230 nan 0.000 0.433 18 K N 0.346 120.755 120.400 0.014 0.000 2.009 18 K HA -0.212 4.111 4.320 0.004 0.000 0.210 18 K C 1.969 178.586 176.600 0.028 0.000 1.049 18 K CA 1.641 57.939 56.287 0.019 0.000 0.929 18 K CB 0.035 32.544 32.500 0.015 0.000 0.714 18 K HN 0.292 nan 8.250 nan 0.000 0.440 19 E N 0.829 121.043 120.200 0.024 0.000 2.077 19 E HA -0.196 4.156 4.350 0.004 0.000 0.193 19 E C 2.066 178.703 176.600 0.061 0.000 0.989 19 E CA 1.129 57.550 56.400 0.034 0.000 0.800 19 E CB -0.108 29.600 29.700 0.014 0.000 0.746 19 E HN 0.360 nan 8.360 nan 0.000 0.452 20 K N 0.891 121.317 120.400 0.043 0.000 2.032 20 K HA -0.152 4.170 4.320 0.004 0.000 0.209 20 K C 1.995 178.668 176.600 0.123 0.000 1.048 20 K CA 1.584 57.913 56.287 0.069 0.000 0.927 20 K CB -0.181 32.337 32.500 0.030 0.000 0.712 20 K HN 0.116 nan 8.250 nan 0.000 0.441 21 N N 0.299 119.042 118.700 0.072 0.000 2.120 21 N HA -0.193 4.549 4.740 0.004 0.000 0.188 21 N C 1.875 177.421 175.510 0.060 0.000 1.024 21 N CA 1.082 54.166 53.050 0.056 0.000 0.852 21 N CB 0.007 38.514 38.487 0.032 0.000 1.003 21 N HN 0.206 nan 8.380 nan 0.000 0.424 22 Q N 0.031 119.873 119.800 0.069 0.000 2.077 22 Q HA -0.195 4.147 4.340 0.004 0.000 0.206 22 Q C 1.768 177.817 176.000 0.080 0.000 0.989 22 Q CA 1.498 57.338 55.803 0.061 0.000 0.853 22 Q CB -0.206 28.569 28.738 0.062 0.000 0.907 22 Q HN 0.394 nan 8.270 nan 0.000 0.418 23 F N 0.786 120.730 119.950 -0.011 0.000 2.095 23 F HA -0.210 4.319 4.527 0.004 0.000 0.298 23 F C 1.679 177.471 175.800 -0.014 0.000 1.104 23 F CA 1.359 59.351 58.000 -0.012 0.000 1.232 23 F CB -0.111 38.880 39.000 -0.015 0.000 0.987 23 F HN -0.014 nan 8.300 nan 0.000 0.475 24 L N 0.044 121.275 121.223 0.013 0.000 2.093 24 L HA -0.215 4.128 4.340 0.004 0.000 0.208 24 L C 2.561 179.349 176.870 -0.137 0.000 1.085 24 L CA 0.994 55.777 54.840 -0.095 0.000 0.755 24 L CB -0.736 41.326 42.059 0.005 0.000 0.904 24 L HN 0.033 nan 8.230 nan 0.000 0.435 25 K N 0.365 120.716 120.400 -0.081 0.000 2.020 25 K HA -0.208 4.115 4.320 0.004 0.000 0.212 25 K C 2.267 178.800 176.600 -0.111 0.000 1.050 25 K CA 1.996 58.243 56.287 -0.066 0.000 0.929 25 K CB -0.836 31.644 32.500 -0.034 0.000 0.714 25 K HN 0.432 nan 8.250 nan 0.000 0.443 26 S N 0.863 116.465 115.700 -0.164 0.000 2.465 26 S HA -0.068 4.405 4.470 0.004 0.000 0.241 26 S C 1.354 175.809 174.600 -0.241 0.000 1.000 26 S CA 0.957 59.043 58.200 -0.190 0.000 0.964 26 S CB 0.039 63.116 63.200 -0.204 0.000 0.763 26 S HN 0.056 nan 8.310 nan 0.000 0.512 27 K N 0.805 121.025 120.400 -0.301 0.000 2.397 27 K HA 0.342 4.664 4.320 0.004 0.000 0.202 27 K C 1.212 177.737 176.600 -0.125 0.000 1.022 27 K CA 0.312 56.456 56.287 -0.238 0.000 1.141 27 K CB -0.287 32.033 32.500 -0.301 0.000 0.857 27 K HN 0.537 nan 8.250 nan 0.000 0.514 28 G N 1.500 110.242 108.800 -0.098 0.000 2.143 28 G HA2 -0.226 3.736 3.960 0.004 0.000 0.248 28 G HA3 -0.226 3.736 3.960 0.004 0.000 0.248 28 G C 0.045 174.935 174.900 -0.016 0.000 0.991 28 G CA -0.103 44.970 45.100 -0.045 0.000 0.689 28 G HN 0.274 nan 8.290 nan 0.000 0.522 29 I N 0.483 121.033 120.570 -0.033 0.000 2.339 29 I HA 0.387 4.559 4.170 0.004 0.000 0.290 29 I C 0.094 176.215 176.117 0.006 0.000 0.994 29 I CA -0.470 60.829 61.300 -0.002 0.000 1.191 29 I CB 1.753 39.723 38.000 -0.050 0.000 1.343 29 I HN 0.170 nan 8.210 nan 0.000 0.458 30 E N 4.762 125.014 120.200 0.086 0.000 2.121 30 E HA 0.254 4.606 4.350 0.004 0.000 0.255 30 E C -0.590 176.108 176.600 0.165 0.000 0.906 30 E CA -0.362 56.092 56.400 0.089 0.000 0.745 30 E CB 0.944 30.693 29.700 0.082 0.000 1.155 30 E HN 0.562 nan 8.360 nan 0.000 0.424 31 S N 2.328 118.058 115.700 0.050 0.000 2.573 31 S HA -0.026 4.446 4.470 0.004 0.000 0.297 31 S C -0.348 174.384 174.600 0.220 0.000 1.280 31 S CA -0.211 58.024 58.200 0.059 0.000 1.061 31 S CB 0.442 63.637 63.200 -0.008 0.000 0.812 31 S HN 0.589 nan 8.310 nan 0.000 0.500 32 C N 5.260 124.807 119.300 0.412 0.000 2.782 32 C HA 0.736 5.199 4.460 0.004 0.000 0.328 32 C C -1.154 173.920 174.990 0.140 0.000 1.145 32 C CA -0.829 58.308 59.018 0.199 0.000 1.358 32 C CB 0.613 28.416 27.740 0.105 0.000 1.841 32 C HN 0.871 nan 8.230 nan 0.000 0.477 33 L N 5.686 126.958 121.223 0.082 0.000 2.362 33 L HA 0.893 5.236 4.340 0.004 0.000 0.275 33 L C -0.097 176.810 176.870 0.061 0.000 0.998 33 L CA -0.062 54.812 54.840 0.056 0.000 0.820 33 L CB 1.683 43.765 42.059 0.040 0.000 1.270 33 L HN 0.951 nan 8.230 nan 0.000 0.415 34 A N 4.966 127.825 122.820 0.064 0.000 2.276 34 A HA 0.759 5.082 4.320 0.004 0.000 0.316 34 A C -1.075 176.573 177.584 0.107 0.000 1.229 34 A CA -0.498 51.618 52.037 0.132 0.000 0.851 34 A CB 1.002 20.087 19.000 0.142 0.000 1.165 34 A HN 0.572 nan 8.150 nan 0.000 0.513 35 V N 4.153 124.159 119.914 0.154 0.000 2.448 35 V HA 0.388 4.510 4.120 0.004 0.000 0.295 35 V C -0.353 175.843 176.094 0.169 0.000 1.025 35 V CA -0.203 62.164 62.300 0.111 0.000 0.859 35 V CB 1.448 33.310 31.823 0.064 0.000 0.988 35 V HN 0.755 nan 8.190 nan 0.000 0.431 36 I N 5.855 126.491 120.570 0.110 0.000 2.330 36 I HA 0.414 4.586 4.170 0.004 0.000 0.289 36 I C -0.797 175.363 176.117 0.072 0.000 1.001 36 I CA -0.581 60.788 61.300 0.114 0.000 1.193 36 I CB 1.635 39.664 38.000 0.047 0.000 1.345 36 I HN 0.408 nan 8.210 nan 0.000 0.461 37 L N 8.818 130.083 121.223 0.068 0.000 2.294 37 L HA 0.513 4.855 4.340 0.004 0.000 0.283 37 L C -0.796 176.115 176.870 0.068 0.000 1.015 37 L CA -0.365 54.480 54.840 0.008 0.000 0.831 37 L CB 1.505 43.482 42.059 -0.136 0.000 1.217 37 L HN 0.284 nan 8.230 nan 0.000 0.420 38 V N 6.504 126.457 119.914 0.065 0.000 2.348 38 V HA 0.853 4.975 4.120 0.004 0.000 0.270 38 V C 0.847 177.000 176.094 0.098 0.000 1.037 38 V CA 0.434 62.790 62.300 0.094 0.000 0.872 38 V CB -0.015 31.838 31.823 0.050 0.000 1.002 38 V HN 1.175 nan 8.190 nan 0.000 0.464 39 G N 5.076 113.974 108.800 0.164 0.000 2.685 39 G HA2 -0.123 3.840 3.960 0.004 0.000 0.387 39 G HA3 -0.123 3.840 3.960 0.004 0.000 0.387 39 G C -0.467 174.548 174.900 0.191 0.000 1.324 39 G CA -0.175 45.014 45.100 0.148 0.000 0.878 39 G HN 0.663 nan 8.290 nan 0.000 0.527 40 D N 0.285 120.768 120.400 0.137 0.000 2.593 40 D HA 0.189 4.831 4.640 0.004 0.000 0.241 40 D C 0.741 177.070 176.300 0.048 0.000 1.257 40 D CA -0.431 53.648 54.000 0.132 0.000 0.828 40 D CB 0.080 40.956 40.800 0.128 0.000 1.049 40 D HN 0.468 nan 8.370 nan 0.000 0.490 41 N N 1.597 120.310 118.700 0.022 0.000 2.294 41 N HA -0.054 4.689 4.740 0.004 0.000 0.263 41 N C -1.625 173.858 175.510 -0.045 0.000 1.281 41 N CA -0.968 52.074 53.050 -0.012 0.000 0.846 41 N CB 1.327 39.805 38.487 -0.015 0.000 1.061 41 N HN -0.038 nan 8.380 nan 0.000 0.478 42 P HA -0.062 nan 4.420 nan 0.000 0.216 42 P C 0.721 177.929 177.300 -0.153 0.000 1.153 42 P CA 1.620 64.673 63.100 -0.078 0.000 0.848 42 P CB 0.083 31.746 31.700 -0.062 0.000 0.787 43 A N -0.624 122.074 122.820 -0.205 0.000 1.873 43 A HA -0.161 4.161 4.320 0.004 0.000 0.215 43 A C 2.375 179.646 177.584 -0.522 0.000 1.186 43 A CA 2.149 53.932 52.037 -0.423 0.000 0.616 43 A CB -1.591 17.190 19.000 -0.364 0.000 0.823 43 A HN 0.092 nan 8.150 nan 0.000 0.442 44 S N -0.212 115.352 115.700 -0.226 0.000 2.359 44 S HA -0.253 4.220 4.470 0.004 0.000 0.224 44 S C 2.132 176.683 174.600 -0.081 0.000 1.035 44 S CA 1.755 59.911 58.200 -0.073 0.000 1.018 44 S CB -0.414 62.776 63.200 -0.017 0.000 0.876 44 S HN 0.692 nan 8.310 nan 0.000 0.448 45 Q N -0.123 119.609 119.800 -0.114 0.000 2.096 45 Q HA -0.144 4.199 4.340 0.004 0.000 0.204 45 Q C 2.506 178.460 176.000 -0.076 0.000 0.982 45 Q CA 1.771 57.512 55.803 -0.104 0.000 0.850 45 Q CB -0.446 28.244 28.738 -0.080 0.000 0.901 45 Q HN 0.548 nan 8.270 nan 0.000 0.422 46 T N -0.753 113.730 114.554 -0.119 0.000 2.857 46 T HA -0.129 4.223 4.350 0.004 0.000 0.266 46 T C 1.423 176.147 174.700 0.039 0.000 1.048 46 T CA 0.795 62.848 62.100 -0.077 0.000 1.139 46 T CB -0.143 68.644 68.868 -0.134 0.000 0.874 46 T HN 0.244 nan 8.240 nan 0.000 0.455 47 Y N 1.260 121.552 120.300 -0.014 0.000 2.207 47 Y HA -0.015 4.537 4.550 0.004 0.000 0.287 47 Y C 2.675 178.566 175.900 -0.014 0.000 1.156 47 Y CA 0.020 58.114 58.100 -0.009 0.000 1.182 47 Y CB -1.172 37.286 38.460 -0.003 0.000 0.979 47 Y HN 0.092 nan 8.280 nan 0.000 0.521 48 V N 0.035 120.025 119.914 0.126 0.000 2.270 48 V HA -0.288 3.834 4.120 0.004 0.000 0.245 48 V C 2.204 178.318 176.094 0.034 0.000 1.043 48 V CA 1.902 64.233 62.300 0.051 0.000 1.014 48 V CB -0.552 31.264 31.823 -0.011 0.000 0.645 48 V HN 0.311 nan 8.190 nan 0.000 0.447 49 K N 0.314 120.728 120.400 0.022 0.000 2.044 49 K HA -0.239 4.084 4.320 0.004 0.000 0.210 49 K C 2.462 179.080 176.600 0.030 0.000 1.049 49 K CA 1.971 58.269 56.287 0.018 0.000 0.927 49 K CB -0.523 31.984 32.500 0.011 0.000 0.713 49 K HN 0.434 nan 8.250 nan 0.000 0.443 50 S N 0.878 116.609 115.700 0.053 0.000 2.383 50 S HA -0.140 4.333 4.470 0.004 0.000 0.227 50 S C 1.750 176.374 174.600 0.038 0.000 1.026 50 S CA 1.277 59.508 58.200 0.052 0.000 0.981 50 S CB -0.005 63.245 63.200 0.083 0.000 0.818 50 S HN 0.196 nan 8.310 nan 0.000 0.472 51 K N 0.930 121.355 120.400 0.041 0.000 2.026 51 K HA -0.015 4.307 4.320 0.004 0.000 0.208 51 K C 2.489 179.101 176.600 0.019 0.000 1.048 51 K CA 1.322 57.624 56.287 0.024 0.000 0.929 51 K CB -0.483 32.031 32.500 0.024 0.000 0.713 51 K HN 0.450 nan 8.250 nan 0.000 0.439 52 A N 1.739 124.570 122.820 0.018 0.000 1.933 52 A HA -0.218 4.104 4.320 0.004 0.000 0.218 52 A C 2.064 179.656 177.584 0.012 0.000 1.175 52 A CA 1.863 53.907 52.037 0.012 0.000 0.628 52 A CB -0.314 18.690 19.000 0.006 0.000 0.814 52 A HN 0.136 nan 8.150 nan 0.000 0.444 53 K N 0.226 120.635 120.400 0.015 0.000 2.103 53 K HA 0.145 4.467 4.320 0.004 0.000 0.204 53 K C 1.910 178.518 176.600 0.014 0.000 1.052 53 K CA 1.524 57.820 56.287 0.014 0.000 0.945 53 K CB -0.577 31.933 32.500 0.016 0.000 0.722 53 K HN 0.276 nan 8.250 nan 0.000 0.443 54 A N 0.135 122.964 122.820 0.015 0.000 1.930 54 A HA -0.126 4.196 4.320 0.004 0.000 0.217 54 A C 2.470 180.062 177.584 0.013 0.000 1.175 54 A CA 1.561 53.606 52.037 0.013 0.000 0.627 54 A CB -1.131 17.876 19.000 0.012 0.000 0.815 54 A HN 0.493 nan 8.150 nan 0.000 0.443 55 C N -0.914 118.395 119.300 0.014 0.000 2.413 55 C HA -0.129 4.334 4.460 0.004 0.000 0.278 55 C C 2.684 177.684 174.990 0.017 0.000 1.224 55 C CA 1.323 60.351 59.018 0.017 0.000 1.732 55 C CB -1.108 26.644 27.740 0.019 0.000 2.050 55 C HN 0.752 nan 8.230 nan 0.000 0.463 56 E N 0.652 120.860 120.200 0.014 0.000 2.070 56 E HA -0.253 4.099 4.350 0.004 0.000 0.197 56 E C 1.994 178.602 176.600 0.013 0.000 1.004 56 E CA 1.472 57.879 56.400 0.013 0.000 0.805 56 E CB -0.221 29.485 29.700 0.010 0.000 0.744 56 E HN 0.637 nan 8.360 nan 0.000 0.451 57 E N -0.421 119.787 120.200 0.012 0.000 2.086 57 E HA -0.252 4.100 4.350 0.004 0.000 0.205 57 E C 2.229 178.837 176.600 0.013 0.000 1.027 57 E CA 1.841 58.248 56.400 0.012 0.000 0.830 57 E CB -0.265 29.442 29.700 0.011 0.000 0.751 57 E HN 0.549 nan 8.360 nan 0.000 0.456 58 C N -1.817 117.491 119.300 0.014 0.000 2.855 58 C HA 0.652 5.114 4.460 0.004 0.000 0.279 58 C C 1.407 176.407 174.990 0.018 0.000 1.270 58 C CA -0.128 58.899 59.018 0.015 0.000 1.702 58 C CB -0.309 27.439 27.740 0.014 0.000 1.949 58 C HN 0.504 nan 8.230 nan 0.000 0.618 59 G N 1.123 109.934 108.800 0.019 0.000 2.131 59 G HA2 -0.137 3.826 3.960 0.004 0.000 0.201 59 G HA3 -0.137 3.826 3.960 0.004 0.000 0.201 59 G C -0.371 174.544 174.900 0.025 0.000 1.000 59 G CA 0.056 45.169 45.100 0.021 0.000 0.680 59 G HN 0.648 nan 8.290 nan 0.000 0.514 60 I N 0.817 121.403 120.570 0.027 0.000 2.354 60 I HA 0.343 4.516 4.170 0.004 0.000 0.292 60 I C 0.603 176.742 176.117 0.037 0.000 0.989 60 I CA -0.848 60.474 61.300 0.036 0.000 1.188 60 I CB 1.687 39.709 38.000 0.036 0.000 1.342 60 I HN 0.076 nan 8.210 nan 0.000 0.457 61 K N 5.500 125.928 120.400 0.047 0.000 2.276 61 K HA 0.330 4.652 4.320 0.004 0.000 0.283 61 K C -0.219 176.403 176.600 0.037 0.000 1.044 61 K CA -0.223 56.087 56.287 0.038 0.000 0.944 61 K CB 0.949 33.475 32.500 0.043 0.000 1.012 61 K HN 0.723 nan 8.250 nan 0.000 0.472 62 S N 4.853 120.565 115.700 0.020 0.000 2.503 62 S HA 0.513 4.985 4.470 0.004 0.000 0.301 62 S C -0.613 173.984 174.600 -0.005 0.000 1.087 62 S CA -1.009 57.202 58.200 0.018 0.000 1.042 62 S CB 0.941 64.149 63.200 0.014 0.000 1.043 62 S HN 0.557 nan 8.310 nan 0.000 0.489 63 L N 3.155 124.381 121.223 0.005 0.000 2.319 63 L HA 0.564 4.907 4.340 0.004 0.000 0.281 63 L C -1.079 175.734 176.870 -0.094 0.000 1.005 63 L CA -1.014 53.783 54.840 -0.071 0.000 0.828 63 L CB 1.826 43.896 42.059 0.019 0.000 1.227 63 L HN 0.499 nan 8.230 nan 0.000 0.415 64 V N 3.450 123.243 119.914 -0.202 0.000 2.370 64 V HA 0.322 4.444 4.120 0.004 0.000 0.283 64 V C -0.781 175.163 176.094 -0.251 0.000 1.023 64 V CA -0.471 61.757 62.300 -0.121 0.000 0.857 64 V CB 1.168 32.957 31.823 -0.057 0.000 0.985 64 V HN 0.409 nan 8.190 nan 0.000 0.443 65 Y N 3.498 123.821 120.300 0.040 0.000 2.369 65 Y HA 0.410 4.963 4.550 0.004 0.000 0.337 65 Y C 0.366 176.332 175.900 0.110 0.000 0.961 65 Y CA -0.359 57.779 58.100 0.064 0.000 1.186 65 Y CB 0.835 39.321 38.460 0.043 0.000 1.139 65 Y HN 0.668 nan 8.280 nan 0.000 0.494 66 H N 5.113 124.245 119.070 0.103 0.000 2.661 66 H HA 0.529 5.088 4.556 0.004 0.000 0.290 66 H C -1.116 174.256 175.328 0.074 0.000 1.082 66 H CA -0.605 55.486 56.048 0.071 0.000 1.234 66 H CB 0.425 30.206 29.762 0.031 0.000 1.387 66 H HN 0.628 nan 8.280 nan 0.000 0.476 67 L N 3.389 124.804 121.223 0.321 0.000 2.334 67 L HA 0.233 4.575 4.340 0.004 0.000 0.270 67 L C 0.703 177.658 176.870 0.141 0.000 1.018 67 L CA -1.057 53.885 54.840 0.170 0.000 0.811 67 L CB 1.345 43.486 42.059 0.137 0.000 1.271 67 L HN 0.659 nan 8.230 nan 0.000 0.443 68 N N 1.249 119.992 118.700 0.071 0.000 2.458 68 N HA -0.108 4.634 4.740 0.004 0.000 0.258 68 N C 0.817 176.380 175.510 0.089 0.000 1.219 68 N CA 0.160 53.242 53.050 0.054 0.000 0.902 68 N CB 1.236 39.741 38.487 0.030 0.000 1.076 68 N HN 0.698 nan 8.380 nan 0.000 0.455 69 E N 3.348 123.601 120.200 0.088 0.000 2.284 69 E HA -0.213 4.140 4.350 0.004 0.000 0.200 69 E C 0.125 176.820 176.600 0.157 0.000 1.008 69 E CA 1.822 58.285 56.400 0.106 0.000 0.829 69 E CB -0.020 29.731 29.700 0.084 0.000 0.744 69 E HN 0.649 nan 8.360 nan 0.000 0.491 70 N N -0.407 118.367 118.700 0.122 0.000 2.187 70 N HA 0.201 4.943 4.740 0.004 0.000 0.212 70 N C -0.186 175.381 175.510 0.095 0.000 1.152 70 N CA 0.070 53.181 53.050 0.101 0.000 0.872 70 N CB 0.237 38.727 38.487 0.005 0.000 1.025 70 N HN 0.330 nan 8.380 nan 0.000 0.514 71 I N -1.130 119.520 120.570 0.133 0.000 2.993 71 I HA 0.129 4.301 4.170 0.004 0.000 0.286 71 I C 0.260 176.486 176.117 0.182 0.000 1.215 71 I CA -0.146 61.221 61.300 0.112 0.000 1.393 71 I CB 0.529 38.582 38.000 0.089 0.000 1.371 71 I HN -0.145 nan 8.210 nan 0.000 0.602 72 T N 3.829 118.449 114.554 0.111 0.000 2.918 72 T HA 0.022 4.374 4.350 0.004 0.000 0.302 72 T C 0.870 175.633 174.700 0.106 0.000 1.045 72 T CA 0.009 62.176 62.100 0.113 0.000 1.114 72 T CB 1.330 70.230 68.868 0.054 0.000 0.965 72 T HN 0.821 nan 8.240 nan 0.000 0.540 73 Q N 2.221 122.087 119.800 0.111 0.000 2.133 73 Q HA -0.259 4.084 4.340 0.004 0.000 0.208 73 Q C 1.774 177.792 176.000 0.030 0.000 0.991 73 Q CA 1.852 57.686 55.803 0.052 0.000 0.867 73 Q CB -0.006 28.760 28.738 0.047 0.000 0.911 73 Q HN 0.537 nan 8.270 nan 0.000 0.417 74 N N 0.373 119.092 118.700 0.032 0.000 2.142 74 N HA -0.152 4.590 4.740 0.004 0.000 0.186 74 N C 1.483 177.002 175.510 0.015 0.000 1.023 74 N CA 1.567 54.629 53.050 0.019 0.000 0.852 74 N CB -0.234 38.264 38.487 0.018 0.000 0.998 74 N HN 0.422 nan 8.380 nan 0.000 0.424 75 E N 0.497 120.711 120.200 0.022 0.000 2.118 75 E HA -0.166 4.187 4.350 0.004 0.000 0.195 75 E C 1.867 178.470 176.600 0.006 0.000 0.992 75 E CA 0.624 57.035 56.400 0.017 0.000 0.804 75 E CB -0.098 29.619 29.700 0.028 0.000 0.741 75 E HN 0.151 nan 8.360 nan 0.000 0.458 76 L N 0.911 122.139 121.223 0.009 0.000 2.044 76 L HA -0.095 4.247 4.340 0.004 0.000 0.205 76 L C 2.024 178.880 176.870 -0.023 0.000 1.075 76 L CA 1.431 56.267 54.840 -0.007 0.000 0.747 76 L CB -0.478 41.580 42.059 -0.000 0.000 0.903 76 L HN 0.096 nan 8.230 nan 0.000 0.435 77 L N -0.177 121.039 121.223 -0.012 0.000 2.043 77 L HA -0.251 4.091 4.340 0.004 0.000 0.212 77 L C 2.674 179.534 176.870 -0.016 0.000 1.075 77 L CA 1.449 56.281 54.840 -0.013 0.000 0.752 77 L CB -0.873 41.184 42.059 -0.003 0.000 0.891 77 L HN 0.446 nan 8.230 nan 0.000 0.432 78 A N -0.350 122.463 122.820 -0.011 0.000 1.898 78 A HA -0.221 4.101 4.320 0.004 0.000 0.216 78 A C 2.172 179.739 177.584 -0.030 0.000 1.181 78 A CA 1.602 53.634 52.037 -0.009 0.000 0.620 78 A CB -0.687 18.312 19.000 -0.002 0.000 0.819 78 A HN 0.326 nan 8.150 nan 0.000 0.442 79 L N 0.018 121.208 121.223 -0.056 0.000 1.989 79 L HA -0.166 4.176 4.340 0.004 0.000 0.211 79 L C 2.230 179.017 176.870 -0.139 0.000 1.071 79 L CA 2.015 56.783 54.840 -0.120 0.000 0.749 79 L CB -0.517 41.443 42.059 -0.166 0.000 0.890 79 L HN 0.413 nan 8.230 nan 0.000 0.431 80 I N -0.019 120.487 120.570 -0.106 0.000 2.264 80 I HA -0.343 3.830 4.170 0.004 0.000 0.248 80 I C 2.493 178.566 176.117 -0.074 0.000 1.111 80 I CA 1.701 62.943 61.300 -0.097 0.000 1.382 80 I CB -0.645 37.316 38.000 -0.065 0.000 1.060 80 I HN 0.531 nan 8.210 nan 0.000 0.418 81 N N 0.389 119.066 118.700 -0.038 0.000 2.058 81 N HA -0.197 4.546 4.740 0.004 0.000 0.191 81 N C 1.740 177.280 175.510 0.050 0.000 1.037 81 N CA 2.316 55.370 53.050 0.006 0.000 0.848 81 N CB -0.066 38.450 38.487 0.049 0.000 1.021 81 N HN 0.284 nan 8.380 nan 0.000 0.422 82 T N 2.434 117.005 114.554 0.028 0.000 2.635 82 T HA -0.147 4.206 4.350 0.004 0.000 0.267 82 T C 2.122 176.827 174.700 0.008 0.000 1.040 82 T CA 1.509 63.630 62.100 0.036 0.000 1.156 82 T CB -0.479 68.382 68.868 -0.012 0.000 0.863 82 T HN 0.210 nan 8.240 nan 0.000 0.430 83 L N 1.093 122.277 121.223 -0.066 0.000 2.042 83 L HA -0.143 4.199 4.340 0.004 0.000 0.210 83 L C 2.631 179.456 176.870 -0.076 0.000 1.076 83 L CA 1.032 55.824 54.840 -0.080 0.000 0.749 83 L CB -0.787 41.190 42.059 -0.135 0.000 0.893 83 L HN 0.210 nan 8.230 nan 0.000 0.432 84 N N -0.168 118.467 118.700 -0.108 0.000 2.094 84 N HA -0.216 4.527 4.740 0.004 0.000 0.191 84 N C 1.714 177.101 175.510 -0.205 0.000 1.023 84 N CA 1.598 54.540 53.050 -0.180 0.000 0.857 84 N CB -0.427 37.903 38.487 -0.262 0.000 1.013 84 N HN 0.522 nan 8.380 nan 0.000 0.426 85 H N -0.878 118.174 119.070 -0.031 0.000 2.548 85 H HA 0.096 4.655 4.556 0.004 0.000 0.265 85 H C -0.149 175.162 175.328 -0.028 0.000 0.969 85 H CA -0.050 55.984 56.048 -0.023 0.000 1.155 85 H CB 0.237 29.988 29.762 -0.018 0.000 1.394 85 H HN 0.075 nan 8.280 nan 0.000 0.570 86 D N 0.632 121.064 120.400 0.053 0.000 2.336 86 D HA -0.043 4.600 4.640 0.004 0.000 0.249 86 D C 0.186 176.466 176.300 -0.033 0.000 1.213 86 D CA -0.125 53.883 54.000 0.013 0.000 0.870 86 D CB 0.687 41.486 40.800 -0.002 0.000 1.076 86 D HN 0.194 nan 8.370 nan 0.000 0.483 87 D N 1.565 121.952 120.400 -0.021 0.000 2.348 87 D HA -0.121 4.521 4.640 0.004 0.000 0.216 87 D C 1.609 177.836 176.300 -0.123 0.000 0.970 87 D CA 0.546 54.522 54.000 -0.041 0.000 0.889 87 D CB 0.161 40.964 40.800 0.005 0.000 0.912 87 D HN 0.435 nan 8.370 nan 0.000 0.524 88 S N -0.644 114.973 115.700 -0.137 0.000 2.593 88 S HA 0.093 4.565 4.470 0.004 0.000 0.217 88 S C 0.653 175.012 174.600 -0.402 0.000 0.966 88 S CA -0.392 57.688 58.200 -0.201 0.000 0.914 88 S CB 0.250 63.407 63.200 -0.071 0.000 0.776 88 S HN -0.127 nan 8.310 nan 0.000 0.523 89 V N 2.213 121.904 119.914 -0.372 0.000 2.398 89 V HA 0.417 4.539 4.120 0.004 0.000 0.286 89 V C 0.146 176.002 176.094 -0.397 0.000 1.026 89 V CA -0.636 61.473 62.300 -0.319 0.000 0.868 89 V CB 1.204 32.958 31.823 -0.116 0.000 0.982 89 V HN 0.457 nan 8.190 nan 0.000 0.443 90 H N 2.078 121.153 119.070 0.009 0.000 2.750 90 H HA 0.494 5.052 4.556 0.004 0.000 0.263 90 H C 0.914 176.223 175.328 -0.031 0.000 0.964 90 H CA 0.604 56.657 56.048 0.008 0.000 1.205 90 H CB 1.086 30.866 29.762 0.031 0.000 1.454 90 H HN 0.728 nan 8.280 nan 0.000 0.503 91 G N 0.427 109.247 108.800 0.035 0.000 2.701 91 G HA2 0.574 4.537 3.960 0.004 0.000 0.300 91 G HA3 0.574 4.537 3.960 0.004 0.000 0.300 91 G C -1.348 173.514 174.900 -0.063 0.000 1.410 91 G CA -0.517 44.548 45.100 -0.059 0.000 1.014 91 G HN 0.083 nan 8.290 nan 0.000 0.509 92 I N 1.811 122.317 120.570 -0.106 0.000 2.498 92 I HA 0.565 4.737 4.170 0.004 0.000 0.290 92 I C -0.767 175.301 176.117 -0.082 0.000 1.032 92 I CA -0.880 60.375 61.300 -0.076 0.000 1.073 92 I CB 2.357 40.308 38.000 -0.083 0.000 1.251 92 I HN 0.400 nan 8.210 nan 0.000 0.426 93 L N 7.046 128.244 121.223 -0.042 0.000 2.436 93 L HA 0.682 5.025 4.340 0.004 0.000 0.268 93 L C -1.593 175.282 176.870 0.007 0.000 0.974 93 L CA -0.580 54.241 54.840 -0.032 0.000 0.826 93 L CB 2.077 44.113 42.059 -0.038 0.000 1.291 93 L HN 0.302 nan 8.230 nan 0.000 0.406 94 V N 3.325 123.256 119.914 0.028 0.000 2.427 94 V HA 0.339 4.462 4.120 0.004 0.000 0.286 94 V C -0.085 176.048 176.094 0.064 0.000 1.034 94 V CA -0.487 61.839 62.300 0.042 0.000 0.893 94 V CB 1.443 33.289 31.823 0.037 0.000 0.982 94 V HN 0.829 nan 8.190 nan 0.000 0.452 95 Q N 4.099 123.933 119.800 0.056 0.000 2.293 95 Q HA 0.433 4.775 4.340 0.004 0.000 0.263 95 Q C -1.007 175.032 176.000 0.065 0.000 1.002 95 Q CA 0.308 56.152 55.803 0.068 0.000 0.910 95 Q CB 0.732 29.505 28.738 0.058 0.000 1.185 95 Q HN 0.672 nan 8.270 nan 0.000 0.401 96 L N 6.526 127.799 121.223 0.083 0.000 2.360 96 L HA 0.641 4.983 4.340 0.004 0.000 0.271 96 L C -1.800 175.111 176.870 0.068 0.000 1.057 96 L CA -2.145 52.729 54.840 0.056 0.000 0.803 96 L CB 1.231 43.314 42.059 0.041 0.000 1.207 96 L HN 0.698 nan 8.230 nan 0.000 0.445 97 P HA 0.347 nan 4.420 nan 0.000 0.282 97 P C -0.941 176.356 177.300 -0.005 0.000 1.259 97 P CA -0.580 62.523 63.100 0.005 0.000 0.826 97 P CB 1.392 33.090 31.700 -0.002 0.000 1.064 98 L N 2.168 123.373 121.223 -0.029 0.000 2.439 98 L HA 0.385 4.728 4.340 0.004 0.000 0.259 98 L C -1.658 175.167 176.870 -0.075 0.000 1.129 98 L CA -2.036 52.772 54.840 -0.053 0.000 0.803 98 L CB 0.212 42.227 42.059 -0.075 0.000 1.161 98 L HN 0.319 nan 8.230 nan 0.000 0.462 99 P HA 0.014 nan 4.420 nan 0.000 0.269 99 P C -0.342 176.864 177.300 -0.158 0.000 1.215 99 P CA -0.256 62.774 63.100 -0.117 0.000 0.780 99 P CB 0.612 32.233 31.700 -0.131 0.000 0.898 100 D N -0.075 120.294 120.400 -0.052 0.000 2.182 100 D HA -0.181 4.462 4.640 0.004 0.000 0.201 100 D C 1.605 177.894 176.300 -0.019 0.000 0.986 100 D CA 1.354 55.340 54.000 -0.024 0.000 0.847 100 D CB -0.415 40.398 40.800 0.022 0.000 0.942 100 D HN 0.631 nan 8.370 nan 0.000 0.467 101 H N -0.752 118.316 119.070 -0.003 0.000 2.547 101 H HA 0.157 4.715 4.556 0.004 0.000 0.266 101 H C 0.398 175.724 175.328 -0.004 0.000 0.988 101 H CA 0.062 56.108 56.048 -0.003 0.000 1.147 101 H CB 0.084 29.846 29.762 -0.001 0.000 1.365 101 H HN 0.113 nan 8.280 nan 0.000 0.589 102 I N 1.500 121.877 120.570 -0.323 0.000 2.406 102 I HA 0.075 4.248 4.170 0.004 0.000 0.290 102 I C -0.118 175.932 176.117 -0.112 0.000 0.999 102 I CA -0.976 60.195 61.300 -0.215 0.000 1.124 102 I CB 2.268 40.089 38.000 -0.299 0.000 1.289 102 I HN 0.124 nan 8.210 nan 0.000 0.441 103 C N 7.446 126.708 119.300 -0.063 0.000 2.667 103 C HA 0.024 4.487 4.460 0.004 0.000 0.392 103 C C 1.901 176.855 174.990 -0.060 0.000 1.332 103 C CA -0.081 58.906 59.018 -0.052 0.000 1.594 103 C CB -0.884 26.834 27.740 -0.036 0.000 2.345 103 C HN 0.945 nan 8.230 nan 0.000 0.594 104 K N 3.034 123.393 120.400 -0.067 0.000 2.026 104 K HA -0.128 4.195 4.320 0.004 0.000 0.208 104 K C 1.508 178.069 176.600 -0.067 0.000 1.048 104 K CA 2.101 58.347 56.287 -0.069 0.000 0.929 104 K CB -0.008 32.442 32.500 -0.083 0.000 0.713 104 K HN 0.748 nan 8.250 nan 0.000 0.439 105 D N 0.935 121.291 120.400 -0.073 0.000 2.117 105 D HA -0.177 4.466 4.640 0.004 0.000 0.197 105 D C 1.910 178.165 176.300 -0.074 0.000 0.987 105 D CA 0.799 54.751 54.000 -0.080 0.000 0.829 105 D CB -0.206 40.546 40.800 -0.081 0.000 0.961 105 D HN 0.157 nan 8.370 nan 0.000 0.460 106 L N 1.038 122.225 121.223 -0.060 0.000 2.017 106 L HA -0.154 4.188 4.340 0.004 0.000 0.208 106 L C 2.028 178.872 176.870 -0.043 0.000 1.073 106 L CA 1.337 56.147 54.840 -0.050 0.000 0.745 106 L CB -0.533 41.504 42.059 -0.036 0.000 0.894 106 L HN -0.060 nan 8.230 nan 0.000 0.432 107 I N -0.593 119.954 120.570 -0.038 0.000 2.179 107 I HA -0.290 3.882 4.170 0.004 0.000 0.242 107 I C 2.564 178.673 176.117 -0.013 0.000 1.088 107 I CA 1.450 62.735 61.300 -0.026 0.000 1.357 107 I CB -1.221 36.764 38.000 -0.026 0.000 1.051 107 I HN 0.301 nan 8.210 nan 0.000 0.409 108 L N -0.032 121.183 121.223 -0.014 0.000 2.156 108 L HA -0.148 4.194 4.340 0.004 0.000 0.208 108 L C 2.418 179.282 176.870 -0.009 0.000 1.095 108 L CA 0.997 55.850 54.840 0.021 0.000 0.770 108 L CB -0.429 41.658 42.059 0.046 0.000 0.914 108 L HN 0.298 nan 8.230 nan 0.000 0.439 109 E N -0.089 120.051 120.200 -0.100 0.000 2.285 109 E HA -0.165 4.187 4.350 0.004 0.000 0.194 109 E C 2.161 178.748 176.600 -0.022 0.000 0.997 109 E CA 0.928 57.187 56.400 -0.235 0.000 0.845 109 E CB 0.216 29.758 29.700 -0.264 0.000 0.782 109 E HN 0.420 nan 8.360 nan 0.000 0.491 110 S N -0.075 115.628 115.700 0.005 0.000 2.489 110 S HA 0.011 4.483 4.470 0.004 0.000 0.228 110 S C 0.926 175.551 174.600 0.040 0.000 0.995 110 S CA -0.178 58.037 58.200 0.024 0.000 0.934 110 S CB -0.282 62.918 63.200 -0.001 0.000 0.771 110 S HN 0.138 nan 8.310 nan 0.000 0.522 111 I N 2.389 122.998 120.570 0.065 0.000 2.556 111 I HA 0.204 4.376 4.170 0.004 0.000 0.284 111 I C 0.603 176.749 176.117 0.048 0.000 1.114 111 I CA -0.394 60.927 61.300 0.034 0.000 1.418 111 I CB 0.654 38.667 38.000 0.021 0.000 1.394 111 I HN 0.305 nan 8.210 nan 0.000 0.552 112 I N 5.737 126.282 120.570 -0.041 0.000 2.683 112 I HA -0.111 4.061 4.170 0.004 0.000 0.286 112 I C 1.685 177.733 176.117 -0.115 0.000 1.175 112 I CA 0.312 61.563 61.300 -0.081 0.000 1.429 112 I CB 1.250 39.183 38.000 -0.110 0.000 1.371 112 I HN 0.866 nan 8.210 nan 0.000 0.569 113 S N 3.262 118.831 115.700 -0.217 0.000 2.447 113 S HA -0.134 4.338 4.470 0.004 0.000 0.233 113 S C 1.621 176.209 174.600 -0.020 0.000 1.006 113 S CA 1.028 59.062 58.200 -0.276 0.000 0.957 113 S CB -0.358 62.509 63.200 -0.556 0.000 0.773 113 S HN 0.848 nan 8.310 nan 0.000 0.507 114 S N 0.866 116.582 115.700 0.028 0.000 2.607 114 S HA 0.227 4.700 4.470 0.004 0.000 0.224 114 S C 1.101 175.757 174.600 0.094 0.000 0.969 114 S CA -0.111 58.203 58.200 0.191 0.000 0.927 114 S CB -0.292 62.985 63.200 0.129 0.000 0.772 114 S HN 0.646 nan 8.310 nan 0.000 0.533 115 K N 0.870 121.195 120.400 -0.124 0.000 2.469 115 K HA 0.173 4.496 4.320 0.004 0.000 0.204 115 K C -0.554 175.789 176.600 -0.428 0.000 1.047 115 K CA 0.067 56.212 56.287 -0.237 0.000 1.072 115 K CB 0.371 32.797 32.500 -0.122 0.000 0.863 115 K HN 0.196 nan 8.250 nan 0.000 0.530 116 D N 1.994 122.068 120.400 -0.544 0.000 2.713 116 D HA -0.021 4.621 4.640 0.004 0.000 0.229 116 D C 1.244 177.136 176.300 -0.680 0.000 1.136 116 D CA -0.268 53.479 54.000 -0.422 0.000 1.010 116 D CB 0.452 41.151 40.800 -0.169 0.000 1.084 116 D HN 0.013 nan 8.370 nan 0.000 0.495 117 V N -0.579 118.926 119.914 -0.681 0.000 2.759 117 V HA -0.087 4.036 4.120 0.004 0.000 0.256 117 V C 1.394 177.287 176.094 -0.335 0.000 1.080 117 V CA 1.230 63.181 62.300 -0.582 0.000 1.101 117 V CB -0.243 31.383 31.823 -0.329 0.000 0.698 117 V HN 0.157 nan 8.190 nan 0.000 0.477 118 D N 1.233 121.394 120.400 -0.398 0.000 2.347 118 D HA 0.152 4.795 4.640 0.004 0.000 0.215 118 D C 1.907 177.729 176.300 -0.797 0.000 0.976 118 D CA 1.228 54.850 54.000 -0.631 0.000 0.884 118 D CB 0.041 40.349 40.800 -0.819 0.000 0.915 118 D HN 0.758 nan 8.370 nan 0.000 0.526 119 G N 0.487 109.053 108.800 -0.391 0.000 2.179 119 G HA2 -0.313 3.650 3.960 0.004 0.000 0.257 119 G HA3 -0.313 3.650 3.960 0.004 0.000 0.257 119 G C 0.580 175.486 174.900 0.010 0.000 1.010 119 G CA 0.169 45.200 45.100 -0.115 0.000 0.736 119 G HN 0.267 nan 8.290 nan 0.000 0.513 120 F N 0.161 120.139 119.950 0.045 0.000 2.776 120 F HA 0.277 4.806 4.527 0.004 0.000 0.300 120 F C 1.595 177.413 175.800 0.029 0.000 1.116 120 F CA -0.932 57.083 58.000 0.024 0.000 1.375 120 F CB -0.344 38.653 39.000 -0.005 0.000 1.109 120 F HN 0.370 nan 8.300 nan 0.000 0.585 121 H N 3.227 122.373 119.070 0.126 0.000 2.928 121 H HA 0.019 4.578 4.556 0.004 0.000 0.338 121 H C -1.667 173.681 175.328 0.033 0.000 1.047 121 H CA -1.165 54.918 56.048 0.058 0.000 1.435 121 H CB 1.412 31.188 29.762 0.024 0.000 1.428 121 H HN -0.087 nan 8.280 nan 0.000 0.590 122 P HA -0.169 nan 4.420 nan 0.000 0.217 122 P C 1.749 179.076 177.300 0.045 0.000 1.148 122 P CA 1.192 64.245 63.100 -0.078 0.000 0.834 122 P CB 0.142 31.724 31.700 -0.196 0.000 0.783 123 I N -1.457 119.295 120.570 0.304 0.000 2.500 123 I HA -0.134 4.039 4.170 0.004 0.000 0.252 123 I C 1.726 177.656 176.117 -0.311 0.000 1.142 123 I CA 1.076 62.322 61.300 -0.090 0.000 1.451 123 I CB -0.026 37.880 38.000 -0.156 0.000 1.093 123 I HN -0.132 nan 8.210 nan 0.000 0.430 124 N N 0.332 119.041 118.700 0.014 0.000 2.216 124 N HA -0.109 4.633 4.740 0.004 0.000 0.183 124 N C 1.829 177.406 175.510 0.111 0.000 1.017 124 N CA 1.190 54.313 53.050 0.121 0.000 0.861 124 N CB -0.171 38.454 38.487 0.231 0.000 0.986 124 N HN 0.215 nan 8.380 nan 0.000 0.428 125 V N 0.663 120.631 119.914 0.089 0.000 2.490 125 V HA -0.128 3.994 4.120 0.004 0.000 0.250 125 V C 2.343 178.459 176.094 0.036 0.000 1.061 125 V CA 1.921 64.268 62.300 0.078 0.000 1.064 125 V CB -1.022 30.841 31.823 0.066 0.000 0.670 125 V HN 0.322 nan 8.190 nan 0.000 0.461 126 G N -1.460 107.318 108.800 -0.036 0.000 2.394 126 G HA2 -0.228 3.734 3.960 0.004 0.000 0.215 126 G HA3 -0.228 3.734 3.960 0.004 0.000 0.215 126 G C 1.394 176.308 174.900 0.023 0.000 1.165 126 G CA 0.667 45.736 45.100 -0.052 0.000 0.784 126 G HN 0.454 nan 8.290 nan 0.000 0.535 127 Y N 0.270 120.599 120.300 0.048 0.000 2.114 127 Y HA -0.094 4.459 4.550 0.004 0.000 0.282 127 Y C 2.641 178.556 175.900 0.025 0.000 1.165 127 Y CA 0.690 58.808 58.100 0.030 0.000 1.148 127 Y CB -1.099 37.376 38.460 0.025 0.000 0.972 127 Y HN 0.177 nan 8.280 nan 0.000 0.504 128 L N 0.803 122.142 121.223 0.193 0.000 1.989 128 L HA -0.234 4.108 4.340 0.004 0.000 0.211 128 L C 2.101 179.021 176.870 0.083 0.000 1.071 128 L CA 1.960 56.870 54.840 0.117 0.000 0.749 128 L CB -1.214 40.907 42.059 0.103 0.000 0.890 128 L HN 0.253 nan 8.230 nan 0.000 0.431 129 N N -0.269 118.475 118.700 0.073 0.000 2.348 129 N HA -0.176 4.566 4.740 0.004 0.000 0.185 129 N C 1.694 177.234 175.510 0.050 0.000 1.019 129 N CA 1.264 54.344 53.050 0.050 0.000 0.880 129 N CB -0.043 38.466 38.487 0.036 0.000 0.965 129 N HN 0.477 nan 8.380 nan 0.000 0.437 130 L N -0.886 120.379 121.223 0.070 0.000 2.558 130 L HA 0.157 4.500 4.340 0.004 0.000 0.225 130 L C 1.418 178.320 176.870 0.054 0.000 1.128 130 L CA 0.544 55.424 54.840 0.066 0.000 0.868 130 L CB 0.078 42.194 42.059 0.096 0.000 1.006 130 L HN 0.253 nan 8.230 nan 0.000 0.454 131 G N 0.226 109.058 108.800 0.053 0.000 2.179 131 G HA2 -0.224 3.738 3.960 0.004 0.000 0.220 131 G HA3 -0.224 3.738 3.960 0.004 0.000 0.220 131 G C 0.144 175.059 174.900 0.024 0.000 0.990 131 G CA -0.450 44.670 45.100 0.034 0.000 0.646 131 G HN 0.171 nan 8.290 nan 0.000 0.517 132 L N 0.683 121.927 121.223 0.036 0.000 2.281 132 L HA 0.527 4.869 4.340 0.004 0.000 0.285 132 L C 0.818 177.685 176.870 -0.005 0.000 1.074 132 L CA -0.274 54.562 54.840 -0.006 0.000 0.817 132 L CB 0.988 43.025 42.059 -0.037 0.000 1.168 132 L HN 0.151 nan 8.230 nan 0.000 0.434 133 E N 1.046 121.226 120.200 -0.034 0.000 2.685 133 E HA 0.027 4.379 4.350 0.004 0.000 0.208 133 E C 1.039 177.593 176.600 -0.077 0.000 0.996 133 E CA 0.019 56.400 56.400 -0.032 0.000 1.054 133 E CB 0.773 30.462 29.700 -0.017 0.000 1.075 133 E HN 0.821 nan 8.360 nan 0.000 0.460 134 S N -0.127 115.501 115.700 -0.120 0.000 2.348 134 S HA -0.016 4.457 4.470 0.004 0.000 0.219 134 S C 1.555 176.015 174.600 -0.235 0.000 1.033 134 S CA 0.628 58.722 58.200 -0.176 0.000 0.974 134 S CB -0.444 62.629 63.200 -0.211 0.000 0.868 134 S HN 0.232 nan 8.310 nan 0.000 0.459 135 G N 1.091 109.750 108.800 -0.234 0.000 2.393 135 G HA2 0.369 4.331 3.960 0.004 0.000 0.268 135 G HA3 0.369 4.331 3.960 0.004 0.000 0.268 135 G C -0.563 174.168 174.900 -0.281 0.000 1.472 135 G CA -0.668 44.282 45.100 -0.249 0.000 1.059 135 G HN 0.352 nan 8.290 nan 0.000 0.555 136 F N 0.259 120.236 119.950 0.045 0.000 2.424 136 F HA 0.431 4.960 4.527 0.004 0.000 0.356 136 F C 0.604 176.413 175.800 0.014 0.000 1.110 136 F CA -0.142 57.866 58.000 0.012 0.000 1.161 136 F CB 1.107 40.103 39.000 -0.006 0.000 1.115 136 F HN -0.059 nan 8.300 nan 0.000 0.507 137 L N 5.461 126.780 121.223 0.160 0.000 2.317 137 L HA 0.471 4.813 4.340 0.004 0.000 0.281 137 L C -2.305 174.592 176.870 0.044 0.000 1.024 137 L CA -2.279 52.615 54.840 0.091 0.000 0.810 137 L CB 1.534 43.627 42.059 0.055 0.000 1.240 137 L HN 0.310 nan 8.230 nan 0.000 0.427 138 P HA 0.020 nan 4.420 nan 0.000 0.266 138 P C 0.297 177.585 177.300 -0.020 0.000 1.195 138 P CA -0.213 62.861 63.100 -0.043 0.000 0.768 138 P CB 0.632 32.398 31.700 0.110 0.000 0.838 139 C N 1.221 120.482 119.300 -0.065 0.000 2.446 139 C HA -0.120 4.343 4.460 0.004 0.000 0.277 139 C C 2.548 177.536 174.990 -0.004 0.000 1.275 139 C CA 1.449 60.448 59.018 -0.033 0.000 1.727 139 C CB -1.590 26.115 27.740 -0.058 0.000 2.010 139 C HN 0.621 nan 8.230 nan 0.000 0.486 140 T N 2.328 116.889 114.554 0.011 0.000 2.614 140 T HA -0.101 4.252 4.350 0.004 0.000 0.263 140 T C -0.203 174.512 174.700 0.024 0.000 1.055 140 T CA 2.070 64.180 62.100 0.016 0.000 1.162 140 T CB -1.534 67.350 68.868 0.027 0.000 0.863 140 T HN 0.447 nan 8.240 nan 0.000 0.414 141 P HA 0.000 nan 4.420 nan 0.000 0.220 141 P C 1.712 179.028 177.300 0.027 0.000 1.148 141 P CA 0.703 63.824 63.100 0.035 0.000 0.803 141 P CB -0.160 31.567 31.700 0.046 0.000 0.782 142 L N 0.642 121.881 121.223 0.026 0.000 2.046 142 L HA 0.005 4.347 4.340 0.004 0.000 0.208 142 L C 2.495 179.375 176.870 0.016 0.000 1.077 142 L CA 2.381 57.233 54.840 0.020 0.000 0.747 142 L CB -1.683 40.387 42.059 0.018 0.000 0.896 142 L HN -0.043 nan 8.230 nan 0.000 0.432 143 G N -0.745 108.064 108.800 0.014 0.000 2.422 143 G HA2 -0.095 3.867 3.960 0.004 0.000 0.218 143 G HA3 -0.095 3.867 3.960 0.004 0.000 0.218 143 G C 0.864 175.778 174.900 0.022 0.000 1.146 143 G CA 0.717 45.827 45.100 0.015 0.000 0.769 143 G HN 0.263 nan 8.290 nan 0.000 0.547 147 L N 2.976 124.233 121.223 0.056 0.000 2.012 147 L HA 0.002 4.344 4.340 0.004 0.000 0.210 147 L C 2.100 179.064 176.870 0.156 0.000 1.073 147 L CA 1.739 56.649 54.840 0.118 0.000 0.748 147 L CB -0.732 41.388 42.059 0.101 0.000 0.891 147 L HN 0.213 nan 8.230 nan 0.000 0.431 148 L N -0.639 120.624 121.223 0.067 0.000 2.046 148 L HA -0.237 4.106 4.340 0.004 0.000 0.208 148 L C 2.600 179.486 176.870 0.026 0.000 1.077 148 L CA 1.643 56.496 54.840 0.022 0.000 0.747 148 L CB -0.721 41.327 42.059 -0.020 0.000 0.896 148 L HN 0.272 nan 8.230 nan 0.000 0.432 149 K N 0.891 121.301 120.400 0.016 0.000 2.057 149 K HA -0.143 4.179 4.320 0.004 0.000 0.207 149 K C 2.019 178.611 176.600 -0.013 0.000 1.049 149 K CA 1.643 57.928 56.287 -0.003 0.000 0.931 149 K CB -0.414 32.081 32.500 -0.009 0.000 0.714 149 K HN 0.212 nan 8.250 nan 0.000 0.440 150 A N -0.552 122.260 122.820 -0.013 0.000 1.978 150 A HA -0.141 4.181 4.320 0.004 0.000 0.220 150 A C 1.505 178.958 177.584 -0.219 0.000 1.170 150 A CA 1.460 53.430 52.037 -0.111 0.000 0.636 150 A CB -0.758 18.162 19.000 -0.132 0.000 0.810 150 A HN 0.481 nan 8.150 nan 0.000 0.448 151 Y N -0.526 119.737 120.300 -0.061 0.000 2.470 151 Y HA 0.274 4.825 4.550 0.002 0.000 0.284 151 Y C 0.203 176.036 175.900 -0.112 0.000 1.188 151 Y CA 0.281 58.333 58.100 -0.080 0.000 1.269 151 Y CB -0.239 38.131 38.460 -0.150 0.000 1.094 151 Y HN 0.475 nan 8.280 nan 0.000 0.518 152 E N 0.182 120.385 120.200 0.004 0.000 2.320 152 E HA -0.237 4.115 4.350 0.004 0.000 0.234 152 E C -0.723 175.856 176.600 -0.035 0.000 1.183 152 E CA 0.246 56.639 56.400 -0.012 0.000 0.713 152 E CB -1.653 28.050 29.700 0.005 0.000 1.226 152 E HN 0.449 nan 8.360 nan 0.000 0.382 153 I N 1.355 121.883 120.570 -0.070 0.000 2.301 153 I HA 0.084 4.257 4.170 0.004 0.000 0.292 153 I C 0.667 176.753 176.117 -0.052 0.000 1.046 153 I CA -0.568 60.668 61.300 -0.107 0.000 1.282 153 I CB 0.547 38.432 38.000 -0.191 0.000 1.409 153 I HN 0.073 nan 8.210 nan 0.000 0.484 154 D N 6.137 126.519 120.400 -0.029 0.000 2.424 154 D HA 0.115 4.757 4.640 0.004 0.000 0.244 154 D C 0.458 176.750 176.300 -0.013 0.000 1.134 154 D CA 0.515 54.507 54.000 -0.014 0.000 0.881 154 D CB 1.011 41.811 40.800 -0.001 0.000 1.191 154 D HN 0.408 nan 8.370 nan 0.000 0.445 155 L N 1.963 123.181 121.223 -0.009 0.000 2.840 155 L HA 0.217 4.560 4.340 0.004 0.000 0.249 155 L C 0.940 177.811 176.870 0.001 0.000 1.119 155 L CA -0.259 54.578 54.840 -0.005 0.000 0.930 155 L CB 0.018 42.073 42.059 -0.007 0.000 1.295 155 L HN 0.458 nan 8.230 nan 0.000 0.534 156 E N 1.195 121.396 120.200 0.001 0.000 2.415 156 E HA 0.159 4.512 4.350 0.004 0.000 0.260 156 E C 1.090 177.694 176.600 0.007 0.000 1.016 156 E CA 0.923 57.326 56.400 0.004 0.000 0.924 156 E CB 0.408 30.110 29.700 0.003 0.000 0.961 156 E HN 0.333 nan 8.360 nan 0.000 0.459 157 G N 4.113 112.918 108.800 0.009 0.000 2.199 157 G HA2 -0.235 3.727 3.960 0.004 0.000 0.254 157 G HA3 -0.235 3.727 3.960 0.004 0.000 0.254 157 G C 0.173 175.081 174.900 0.014 0.000 0.982 157 G CA 0.174 45.281 45.100 0.011 0.000 0.632 157 G HN 0.471 nan 8.290 nan 0.000 0.529 158 K N 1.374 121.782 120.400 0.013 0.000 2.276 158 K HA 0.333 4.655 4.320 0.004 0.000 0.259 158 K C -0.198 176.414 176.600 0.021 0.000 1.001 158 K CA -0.212 56.084 56.287 0.016 0.000 0.927 158 K CB 0.379 32.887 32.500 0.014 0.000 0.969 158 K HN 0.233 nan 8.250 nan 0.000 0.490 159 D N 1.012 121.427 120.400 0.025 0.000 2.347 159 D HA 0.296 4.938 4.640 0.004 0.000 0.235 159 D C -0.522 175.799 176.300 0.034 0.000 1.149 159 D CA -0.107 53.913 54.000 0.034 0.000 0.850 159 D CB 1.027 41.850 40.800 0.038 0.000 1.061 159 D HN 0.395 nan 8.370 nan 0.000 0.487 160 A N 2.299 125.138 122.820 0.032 0.000 2.342 160 A HA 0.611 4.933 4.320 0.004 0.000 0.323 160 A C -0.466 177.134 177.584 0.026 0.000 1.125 160 A CA -0.665 51.388 52.037 0.027 0.000 0.785 160 A CB 1.328 20.338 19.000 0.017 0.000 1.221 160 A HN 0.321 nan 8.150 nan 0.000 0.463 161 V N 3.187 123.116 119.914 0.025 0.000 2.448 161 V HA 0.411 4.534 4.120 0.004 0.000 0.295 161 V C -0.891 175.201 176.094 -0.002 0.000 1.025 161 V CA -0.263 62.043 62.300 0.010 0.000 0.859 161 V CB 1.315 33.163 31.823 0.041 0.000 0.988 161 V HN 0.705 nan 8.190 nan 0.000 0.431 162 I N 5.922 126.478 120.570 -0.023 0.000 2.355 162 I HA 0.440 4.613 4.170 0.004 0.000 0.288 162 I C -0.113 175.991 176.117 -0.021 0.000 0.999 162 I CA 0.002 61.295 61.300 -0.011 0.000 1.163 162 I CB 1.339 39.336 38.000 -0.006 0.000 1.316 162 I HN 0.401 nan 8.210 nan 0.000 0.454 163 I N 6.147 126.715 120.570 -0.005 0.000 2.304 163 I HA 0.699 4.871 4.170 0.004 0.000 0.291 163 I C 0.602 176.728 176.117 0.016 0.000 1.018 163 I CA -0.312 60.986 61.300 -0.003 0.000 1.260 163 I CB 0.715 38.718 38.000 0.005 0.000 1.390 163 I HN 0.786 nan 8.210 nan 0.000 0.475 164 G N 4.456 113.276 108.800 0.032 0.000 2.885 164 G HA2 0.186 4.148 3.960 0.004 0.000 0.685 164 G HA3 0.186 4.148 3.960 0.004 0.000 0.685 164 G C -0.515 174.409 174.900 0.040 0.000 1.216 164 G CA -0.320 44.806 45.100 0.044 0.000 0.790 164 G HN 0.919 nan 8.290 nan 0.000 0.631 165 A N 1.248 124.088 122.820 0.032 0.000 2.705 165 A HA 0.771 5.093 4.320 0.004 0.000 0.294 165 A C 1.099 178.660 177.584 -0.037 0.000 1.039 165 A CA 1.073 53.109 52.037 -0.001 0.000 1.005 165 A CB -0.328 18.660 19.000 -0.020 0.000 1.192 165 A HN 2.384 nan 8.150 nan 0.000 0.513 166 S N -0.356 115.326 115.700 -0.030 0.000 2.624 166 S HA 0.184 4.656 4.470 0.004 0.000 0.263 166 S C 0.734 175.299 174.600 -0.059 0.000 1.287 166 S CA -0.261 57.907 58.200 -0.054 0.000 0.990 166 S CB 0.511 63.681 63.200 -0.051 0.000 0.950 166 S HN 0.337 nan 8.310 nan 0.000 0.561 167 N N 0.520 119.158 118.700 -0.104 0.000 2.354 167 N HA 0.019 4.761 4.740 0.004 0.000 0.179 167 N C 1.567 177.009 175.510 -0.113 0.000 1.021 167 N CA 0.738 53.716 53.050 -0.121 0.000 0.887 167 N CB -0.437 37.932 38.487 -0.196 0.000 0.974 167 N HN 0.565 nan 8.380 nan 0.000 0.437 168 I N 0.196 120.677 120.570 -0.149 0.000 2.353 168 I HA -0.098 4.075 4.170 0.004 0.000 0.248 168 I C 1.754 177.943 176.117 0.120 0.000 1.119 168 I CA 0.935 62.226 61.300 -0.015 0.000 1.417 168 I CB -0.486 37.496 38.000 -0.030 0.000 1.078 168 I HN -0.113 nan 8.210 nan 0.000 0.421 169 V N -0.376 119.568 119.914 0.050 0.000 3.914 169 V HA 0.320 4.442 4.120 0.004 0.000 0.187 169 V C 2.341 178.457 176.094 0.037 0.000 1.258 169 V CA 0.808 63.139 62.300 0.052 0.000 1.298 169 V CB -0.935 30.908 31.823 0.034 0.000 1.453 169 V HN 0.243 nan 8.190 nan 0.000 0.553 170 G N 0.791 109.603 108.800 0.020 0.000 2.553 170 G HA2 -0.283 3.680 3.960 0.004 0.000 0.218 170 G HA3 -0.283 3.680 3.960 0.004 0.000 0.218 170 G C 1.619 176.528 174.900 0.015 0.000 1.195 170 G CA 1.544 46.653 45.100 0.015 0.000 0.779 170 G HN 0.441 nan 8.290 nan 0.000 0.577 171 R N 0.792 121.297 120.500 0.009 0.000 2.066 171 R HA 0.027 4.369 4.340 0.004 0.000 0.232 171 R C -1.116 175.200 176.300 0.027 0.000 1.131 171 R CA 0.732 56.838 56.100 0.010 0.000 0.955 171 R CB -1.272 29.026 30.300 -0.003 0.000 0.851 171 R HN 0.390 nan 8.270 nan 0.000 0.432 178 L N 1.295 122.526 121.223 0.013 0.000 2.093 178 L HA 0.044 4.386 4.340 0.004 0.000 0.208 178 L C 1.915 178.793 176.870 0.012 0.000 1.085 178 L CA 1.967 56.815 54.840 0.013 0.000 0.755 178 L CB -0.600 41.467 42.059 0.014 0.000 0.904 178 L HN 0.233 nan 8.230 nan 0.000 0.435 179 N N 0.382 119.090 118.700 0.013 0.000 2.289 179 N HA -0.070 4.673 4.740 0.004 0.000 0.184 179 N C 1.568 177.082 175.510 0.007 0.000 1.016 179 N CA 1.303 54.360 53.050 0.012 0.000 0.872 179 N CB -0.298 38.197 38.487 0.014 0.000 0.973 179 N HN 0.536 nan 8.380 nan 0.000 0.433 180 A N -0.623 122.201 122.820 0.006 0.000 2.251 180 A HA 0.464 4.786 4.320 0.004 0.000 0.209 180 A C 1.367 178.953 177.584 0.003 0.000 1.187 180 A CA 0.645 52.683 52.037 0.003 0.000 0.823 180 A CB -0.219 18.782 19.000 0.001 0.000 0.846 180 A HN 0.285 nan 8.150 nan 0.000 0.486 181 G N -2.010 106.793 108.800 0.006 0.000 2.141 181 G HA2 0.131 4.094 3.960 0.004 0.000 0.231 181 G HA3 0.131 4.094 3.960 0.004 0.000 0.231 181 G C 0.364 175.269 174.900 0.008 0.000 0.984 181 G CA 0.182 45.286 45.100 0.007 0.000 0.660 181 G HN 1.505 nan 8.290 nan 0.000 0.525 182 A N 0.006 122.832 122.820 0.009 0.000 2.322 182 A HA 0.756 5.079 4.320 0.004 0.000 0.269 182 A C 0.706 178.299 177.584 0.015 0.000 1.094 182 A CA 0.759 52.803 52.037 0.012 0.000 0.807 182 A CB 0.525 19.532 19.000 0.011 0.000 1.047 182 A HN 0.728 nan 8.150 nan 0.000 0.487 183 T N 1.549 116.114 114.554 0.019 0.000 2.832 183 T HA 0.466 4.818 4.350 0.004 0.000 0.296 183 T C 0.150 174.865 174.700 0.024 0.000 0.968 183 T CA -0.003 62.110 62.100 0.023 0.000 1.107 183 T CB 0.468 69.353 68.868 0.029 0.000 0.916 183 T HN 1.163 nan 8.240 nan 0.000 0.517 184 V N 1.004 120.930 119.914 0.019 0.000 2.680 184 V HA 0.884 5.006 4.120 0.004 0.000 0.309 184 V C -0.365 175.729 176.094 -0.001 0.000 1.052 184 V CA -0.767 61.539 62.300 0.010 0.000 0.908 184 V CB 2.211 34.036 31.823 0.004 0.000 1.001 184 V HN 0.764 nan 8.190 nan 0.000 0.431 185 S N 2.756 118.439 115.700 -0.027 0.000 2.502 185 S HA 0.758 5.230 4.470 0.004 0.000 0.304 185 S C -0.563 173.941 174.600 -0.159 0.000 1.097 185 S CA -0.601 57.529 58.200 -0.116 0.000 1.045 185 S CB 1.717 64.822 63.200 -0.159 0.000 1.019 185 S HN 0.845 nan 8.310 nan 0.000 0.481 186 V N 2.659 122.470 119.914 -0.172 0.000 2.357 186 V HA 0.429 4.552 4.120 0.004 0.000 0.284 186 V C -0.143 175.848 176.094 -0.172 0.000 1.018 186 V CA -0.624 61.609 62.300 -0.112 0.000 0.841 186 V CB 0.614 32.427 31.823 -0.017 0.000 0.991 186 V HN 1.039 nan 8.190 nan 0.000 0.437 187 C N 4.367 123.558 119.300 -0.182 0.000 2.486 187 C HA 1.008 5.471 4.460 0.004 0.000 0.348 187 C C 0.020 174.939 174.990 -0.119 0.000 1.203 187 C CA -0.427 58.417 59.018 -0.289 0.000 1.911 187 C CB 1.272 28.845 27.740 -0.277 0.000 2.340 187 C HN 1.172 nan 8.230 nan 0.000 0.511 188 H N -1.827 117.209 119.070 -0.056 0.000 2.917 188 H HA 0.422 4.980 4.556 0.004 0.000 0.269 188 H C 0.264 175.584 175.328 -0.015 0.000 1.488 188 H CA -0.834 55.195 56.048 -0.032 0.000 1.173 188 H CB -0.117 29.625 29.762 -0.034 0.000 1.868 188 H HN 0.290 nan 8.280 nan 0.000 0.600 189 I N -0.005 120.677 120.570 0.187 0.000 2.530 189 I HA -0.131 4.041 4.170 0.004 0.000 0.257 189 I C 0.985 177.156 176.117 0.090 0.000 1.179 189 I CA 1.358 62.718 61.300 0.100 0.000 1.440 189 I CB -0.159 37.892 38.000 0.085 0.000 1.087 189 I HN 0.419 nan 8.210 nan 0.000 0.440 190 K N 0.220 120.737 120.400 0.195 0.000 2.444 190 K HA 0.183 4.505 4.320 0.004 0.000 0.193 190 K C 0.488 177.061 176.600 -0.044 0.000 1.024 190 K CA 0.144 56.498 56.287 0.112 0.000 1.077 190 K CB -0.670 31.967 32.500 0.228 0.000 0.833 190 K HN 0.254 nan 8.250 nan 0.000 0.517 191 T N 2.235 116.659 114.554 -0.217 0.000 2.928 191 T HA 0.057 4.409 4.350 0.004 0.000 0.305 191 T C 1.371 176.048 174.700 -0.038 0.000 1.035 191 T CA 0.232 62.225 62.100 -0.179 0.000 1.145 191 T CB 1.069 69.805 68.868 -0.219 0.000 0.963 191 T HN 0.091 nan 8.240 nan 0.000 0.545 192 K N 1.377 121.781 120.400 0.007 0.000 2.057 192 K HA -0.055 4.267 4.320 0.004 0.000 0.206 192 K C 0.503 177.117 176.600 0.022 0.000 1.050 192 K CA 0.987 57.285 56.287 0.019 0.000 0.935 192 K CB 0.180 32.695 32.500 0.024 0.000 0.715 192 K HN 0.518 nan 8.250 nan 0.000 0.439 193 D N -0.480 119.947 120.400 0.046 0.000 2.354 193 D HA 0.061 4.703 4.640 0.004 0.000 0.230 193 D C 0.121 176.472 176.300 0.085 0.000 1.361 193 D CA -0.297 53.725 54.000 0.037 0.000 0.992 193 D CB 1.107 41.908 40.800 0.002 0.000 1.409 193 D HN -0.226 nan 8.370 nan 0.000 0.573 194 L N 2.795 124.066 121.223 0.080 0.000 2.083 194 L HA -0.101 4.242 4.340 0.004 0.000 0.209 194 L C 2.395 179.333 176.870 0.113 0.000 1.083 194 L CA 2.155 57.066 54.840 0.119 0.000 0.752 194 L CB -0.777 41.316 42.059 0.057 0.000 0.899 194 L HN 0.567 nan 8.230 nan 0.000 0.433 195 S N -1.415 114.312 115.700 0.046 0.000 2.423 195 S HA -0.201 4.272 4.470 0.004 0.000 0.231 195 S C 2.022 176.608 174.600 -0.023 0.000 1.014 195 S CA 0.967 59.178 58.200 0.017 0.000 0.965 195 S CB -0.941 62.259 63.200 0.000 0.000 0.785 195 S HN 0.329 nan 8.310 nan 0.000 0.495 196 L N 0.616 121.792 121.223 -0.077 0.000 2.021 196 L HA -0.168 4.175 4.340 0.004 0.000 0.215 196 L C 2.158 178.844 176.870 -0.308 0.000 1.074 196 L CA 1.940 56.638 54.840 -0.237 0.000 0.760 196 L CB -0.661 41.165 42.059 -0.390 0.000 0.889 196 L HN 0.327 nan 8.230 nan 0.000 0.433 197 Y N -1.255 119.035 120.300 -0.016 0.000 2.347 197 Y HA -0.058 4.494 4.550 0.004 0.000 0.294 197 Y C 2.693 178.588 175.900 -0.009 0.000 1.117 197 Y CA 1.233 59.326 58.100 -0.013 0.000 1.184 197 Y CB -0.994 37.456 38.460 -0.018 0.000 1.047 197 Y HN 0.329 nan 8.280 nan 0.000 0.546 198 T N -1.800 112.831 114.554 0.129 0.000 2.896 198 T HA -0.083 4.269 4.350 0.004 0.000 0.263 198 T C 1.882 176.606 174.700 0.041 0.000 1.050 198 T CA 0.771 62.918 62.100 0.079 0.000 1.140 198 T CB -0.279 68.625 68.868 0.060 0.000 0.877 198 T HN 0.168 nan 8.240 nan 0.000 0.457 199 R N 1.042 121.553 120.500 0.019 0.000 2.159 199 R HA -0.043 4.299 4.340 0.004 0.000 0.237 199 R C 2.379 178.681 176.300 0.004 0.000 1.131 199 R CA 1.320 57.422 56.100 0.002 0.000 0.982 199 R CB -0.106 30.186 30.300 -0.014 0.000 0.868 199 R HN 0.545 nan 8.270 nan 0.000 0.453 200 Q N -0.888 118.917 119.800 0.010 0.000 2.384 200 Q HA 0.211 4.554 4.340 0.004 0.000 0.207 200 Q C 0.265 176.280 176.000 0.025 0.000 0.904 200 Q CA 0.181 55.990 55.803 0.010 0.000 0.933 200 Q CB 0.668 29.407 28.738 0.002 0.000 1.077 200 Q HN 0.128 nan 8.270 nan 0.000 0.522 201 A N 1.938 124.780 122.820 0.036 0.000 2.450 201 A HA 0.091 4.413 4.320 0.004 0.000 0.255 201 A C 0.496 178.099 177.584 0.031 0.000 1.096 201 A CA -0.240 51.822 52.037 0.041 0.000 0.778 201 A CB 0.343 19.373 19.000 0.050 0.000 1.031 201 A HN 0.008 nan 8.150 nan 0.000 0.494 202 D N 0.417 120.835 120.400 0.031 0.000 2.234 202 D HA 0.033 4.675 4.640 0.004 0.000 0.205 202 D C 0.029 176.348 176.300 0.032 0.000 0.962 202 D CA 1.188 55.207 54.000 0.031 0.000 0.855 202 D CB 0.147 40.964 40.800 0.028 0.000 0.951 202 D HN 0.369 nan 8.370 nan 0.000 0.500 203 L N 0.694 121.934 121.223 0.029 0.000 2.470 203 L HA 0.411 4.753 4.340 0.004 0.000 0.268 203 L C -1.682 175.204 176.870 0.027 0.000 0.964 203 L CA -0.535 54.320 54.840 0.025 0.000 0.839 203 L CB 2.099 44.168 42.059 0.016 0.000 1.276 203 L HN -0.220 nan 8.230 nan 0.000 0.403 204 I N 6.064 126.650 120.570 0.027 0.000 2.466 204 I HA 0.450 4.622 4.170 0.004 0.000 0.289 204 I C -0.876 175.256 176.117 0.025 0.000 1.026 204 I CA -0.741 60.575 61.300 0.027 0.000 1.078 204 I CB 1.927 39.945 38.000 0.030 0.000 1.249 204 I HN 0.380 nan 8.210 nan 0.000 0.429 205 I N 6.916 127.499 120.570 0.021 0.000 2.354 205 I HA 0.394 4.567 4.170 0.004 0.000 0.292 205 I C 0.012 176.142 176.117 0.022 0.000 0.989 205 I CA -0.793 60.520 61.300 0.022 0.000 1.188 205 I CB 1.545 39.556 38.000 0.018 0.000 1.342 205 I HN 0.150 nan 8.210 nan 0.000 0.457 206 V N 5.064 124.995 119.914 0.028 0.000 2.459 206 V HA 0.823 4.945 4.120 0.004 0.000 0.295 206 V C 0.354 176.465 176.094 0.028 0.000 1.029 206 V CA -0.609 61.708 62.300 0.028 0.000 0.874 206 V CB 1.556 33.399 31.823 0.035 0.000 0.985 206 V HN 0.897 nan 8.190 nan 0.000 0.438 207 A N 3.328 126.163 122.820 0.025 0.000 3.277 207 A HA 0.768 5.091 4.320 0.004 0.000 0.281 207 A C 0.319 177.917 177.584 0.024 0.000 1.179 207 A CA 0.477 52.529 52.037 0.024 0.000 0.879 207 A CB 0.652 19.666 19.000 0.022 0.000 1.374 207 A HN 1.198 nan 8.150 nan 0.000 0.590 208 A N -0.179 122.657 122.820 0.026 0.000 2.242 208 A HA 0.556 4.878 4.320 0.004 0.000 0.205 208 A C 1.495 179.094 177.584 0.026 0.000 1.353 208 A CA 0.769 52.822 52.037 0.027 0.000 1.005 208 A CB -0.157 18.860 19.000 0.028 0.000 1.127 208 A HN 2.382 nan 8.150 nan 0.000 0.498 209 G N -0.603 108.213 108.800 0.028 0.000 2.324 209 G HA2 -0.121 3.841 3.960 0.004 0.000 0.292 209 G HA3 -0.121 3.841 3.960 0.004 0.000 0.292 209 G C -0.141 174.775 174.900 0.027 0.000 1.079 209 G CA 0.411 45.529 45.100 0.029 0.000 1.026 209 G HN 1.557 nan 8.290 nan 0.000 0.506 210 C N 0.997 120.314 119.300 0.028 0.000 2.599 210 C HA 0.550 5.013 4.460 0.004 0.000 0.354 210 C C 0.452 175.458 174.990 0.028 0.000 1.092 210 C CA -0.566 58.467 59.018 0.026 0.000 1.280 210 C CB 0.716 28.471 27.740 0.025 0.000 1.829 210 C HN 0.848 nan 8.230 nan 0.000 0.454 211 V N 7.738 127.668 119.914 0.027 0.000 2.585 211 V HA 0.216 4.338 4.120 0.004 0.000 0.296 211 V C 0.863 176.975 176.094 0.030 0.000 1.035 211 V CA 0.763 63.081 62.300 0.029 0.000 1.084 211 V CB 0.548 32.387 31.823 0.026 0.000 0.953 211 V HN 1.014 nan 8.190 nan 0.000 0.483 212 N N 1.959 120.681 118.700 0.036 0.000 2.725 212 N HA -0.198 4.544 4.740 0.004 0.000 0.249 212 N C 0.502 176.029 175.510 0.030 0.000 1.103 212 N CA 0.794 53.865 53.050 0.035 0.000 0.707 212 N CB -0.911 37.594 38.487 0.030 0.000 1.043 212 N HN 0.615 nan 8.380 nan 0.000 0.553 213 L N -0.460 120.782 121.223 0.030 0.000 2.141 213 L HA 0.123 4.465 4.340 0.004 0.000 0.209 213 L C 0.754 177.639 176.870 0.026 0.000 1.094 213 L CA 1.588 56.444 54.840 0.027 0.000 0.763 213 L CB -0.029 42.046 42.059 0.027 0.000 0.908 213 L HN 0.354 nan 8.230 nan 0.000 0.437 214 L N 1.565 122.806 121.223 0.030 0.000 2.295 214 L HA 0.404 4.747 4.340 0.004 0.000 0.281 214 L C -0.205 176.678 176.870 0.022 0.000 1.018 214 L CA -0.168 54.688 54.840 0.027 0.000 0.841 214 L CB 0.439 42.517 42.059 0.031 0.000 1.218 214 L HN 0.108 nan 8.230 nan 0.000 0.424 215 R N 2.039 122.547 120.500 0.014 0.000 2.691 215 R HA 0.424 4.767 4.340 0.004 0.000 0.259 215 R C 1.176 177.474 176.300 -0.003 0.000 1.048 215 R CA 0.063 56.167 56.100 0.007 0.000 1.086 215 R CB 0.874 31.178 30.300 0.007 0.000 1.166 215 R HN 0.695 nan 8.270 nan 0.000 0.526 216 S N -0.423 115.270 115.700 -0.012 0.000 2.419 216 S HA -0.161 4.312 4.470 0.004 0.000 0.235 216 S C 0.671 175.261 174.600 -0.016 0.000 1.019 216 S CA 1.135 59.322 58.200 -0.022 0.000 0.982 216 S CB -0.578 62.604 63.200 -0.030 0.000 0.789 216 S HN 0.742 nan 8.310 nan 0.000 0.490 220 K N 0.993 121.392 120.400 -0.002 0.000 2.095 220 K HA 0.594 4.917 4.320 0.004 0.000 0.252 220 K C -0.216 176.379 176.600 -0.009 0.000 0.977 220 K CA -0.560 55.724 56.287 -0.005 0.000 0.900 220 K CB 1.541 34.041 32.500 0.000 0.000 1.060 220 K HN 0.743 nan 8.250 nan 0.000 0.449 221 E N 0.574 120.767 120.200 -0.012 0.000 2.529 221 E HA -0.027 4.325 4.350 0.004 0.000 0.259 221 E C 0.858 177.452 176.600 -0.010 0.000 0.966 221 E CA 1.662 58.051 56.400 -0.017 0.000 0.937 221 E CB 0.374 30.063 29.700 -0.017 0.000 0.923 221 E HN 0.964 nan 8.360 nan 0.000 0.468 222 G N 1.809 110.599 108.800 -0.016 0.000 2.159 222 G HA2 -0.296 3.666 3.960 0.004 0.000 0.256 222 G HA3 -0.296 3.666 3.960 0.004 0.000 0.256 222 G C 0.447 175.360 174.900 0.023 0.000 0.977 222 G CA 0.295 45.393 45.100 -0.003 0.000 0.652 222 G HN 0.525 nan 8.290 nan 0.000 0.531 223 V N 0.857 120.779 119.914 0.015 0.000 2.999 223 V HA 0.471 4.594 4.120 0.004 0.000 0.307 223 V C 0.871 176.995 176.094 0.051 0.000 1.084 223 V CA 0.164 62.481 62.300 0.029 0.000 1.155 223 V CB 0.815 32.647 31.823 0.015 0.000 0.975 223 V HN 0.303 nan 8.190 nan 0.000 0.490 224 I N 5.881 126.490 120.570 0.065 0.000 2.339 224 I HA 0.410 4.582 4.170 0.004 0.000 0.290 224 I C -0.625 175.522 176.117 0.049 0.000 0.994 224 I CA -0.514 60.835 61.300 0.083 0.000 1.191 224 I CB 1.672 39.712 38.000 0.068 0.000 1.343 224 I HN 0.262 nan 8.210 nan 0.000 0.458 225 V N 7.463 127.407 119.914 0.051 0.000 2.444 225 V HA 0.368 4.491 4.120 0.004 0.000 0.294 225 V C -0.214 175.911 176.094 0.053 0.000 1.022 225 V CA -0.632 61.695 62.300 0.044 0.000 0.850 225 V CB 2.227 34.072 31.823 0.037 0.000 0.992 225 V HN 0.381 nan 8.190 nan 0.000 0.426 226 V N 3.917 123.857 119.914 0.043 0.000 2.384 226 V HA 0.445 4.567 4.120 0.004 0.000 0.287 226 V C -0.499 175.623 176.094 0.046 0.000 1.020 226 V CA -0.486 61.839 62.300 0.041 0.000 0.850 226 V CB 1.900 33.738 31.823 0.026 0.000 0.987 226 V HN 0.842 nan 8.190 nan 0.000 0.436 227 D N 3.855 124.288 120.400 0.054 0.000 2.427 227 D HA 0.354 4.996 4.640 0.004 0.000 0.226 227 D C 0.389 176.710 176.300 0.036 0.000 1.076 227 D CA -0.123 53.909 54.000 0.053 0.000 0.849 227 D CB 2.040 42.886 40.800 0.076 0.000 1.052 227 D HN 0.236 nan 8.370 nan 0.000 0.515 228 V N 2.724 122.656 119.914 0.030 0.000 3.471 228 V HA 0.223 4.345 4.120 0.004 0.000 0.258 228 V C 1.594 177.701 176.094 0.021 0.000 1.192 228 V CA 0.459 62.772 62.300 0.021 0.000 1.116 228 V CB -0.009 31.826 31.823 0.020 0.000 0.792 228 V HN 0.603 nan 8.190 nan 0.000 0.459 229 G N 0.390 109.207 108.800 0.028 0.000 2.559 229 G HA2 0.371 4.334 3.960 0.004 0.000 0.235 229 G HA3 0.371 4.334 3.960 0.004 0.000 0.235 229 G C -0.610 174.309 174.900 0.032 0.000 1.266 229 G CA 0.099 45.218 45.100 0.031 0.000 0.847 229 G HN 0.313 nan 8.290 nan 0.000 0.583 230 I N 1.997 122.593 120.570 0.042 0.000 2.529 230 I HA 0.230 4.403 4.170 0.004 0.000 0.284 230 I C -0.865 175.283 176.117 0.051 0.000 1.088 230 I CA -0.618 60.713 61.300 0.052 0.000 1.062 230 I CB 1.575 39.624 38.000 0.082 0.000 1.218 230 I HN 0.413 nan 8.210 nan 0.000 0.442 231 N N 6.186 124.909 118.700 0.038 0.000 2.258 231 N HA 0.466 5.208 4.740 0.004 0.000 0.299 231 N C -0.942 174.582 175.510 0.024 0.000 1.047 231 N CA -0.921 52.148 53.050 0.031 0.000 0.814 231 N CB 2.804 41.308 38.487 0.028 0.000 1.413 231 N HN 0.361 nan 8.380 nan 0.000 0.478 232 R N 2.018 122.530 120.500 0.019 0.000 2.207 232 R HA 0.401 4.743 4.340 0.004 0.000 0.334 232 R C 0.178 176.484 176.300 0.010 0.000 1.013 232 R CA -0.496 55.611 56.100 0.011 0.000 0.858 232 R CB 0.995 31.297 30.300 0.005 0.000 1.094 232 R HN 0.435 nan 8.270 nan 0.000 0.457 233 L N 1.583 122.812 121.223 0.009 0.000 2.475 233 L HA 0.038 4.380 4.340 0.004 0.000 0.250 233 L C 1.934 178.807 176.870 0.006 0.000 1.224 233 L CA -0.140 54.706 54.840 0.009 0.000 0.821 233 L CB 0.333 42.398 42.059 0.010 0.000 1.141 233 L HN 0.532 nan 8.230 nan 0.000 0.494 234 E N 0.610 120.813 120.200 0.006 0.000 2.153 234 E HA -0.170 4.182 4.350 0.004 0.000 0.194 234 E C 1.814 178.416 176.600 0.003 0.000 0.988 234 E CA 1.624 58.027 56.400 0.004 0.000 0.811 234 E CB -0.099 29.603 29.700 0.004 0.000 0.746 234 E HN 0.637 nan 8.360 nan 0.000 0.466 235 S N -1.346 114.356 115.700 0.004 0.000 2.595 235 S HA 0.126 4.598 4.470 0.004 0.000 0.235 235 S C 1.737 176.338 174.600 0.001 0.000 0.974 235 S CA 0.589 58.791 58.200 0.003 0.000 0.942 235 S CB -0.369 62.834 63.200 0.004 0.000 0.766 235 S HN 0.538 nan 8.310 nan 0.000 0.536 236 G N 1.232 110.032 108.800 0.001 0.000 2.225 236 G HA2 -0.343 3.619 3.960 0.004 0.000 0.254 236 G HA3 -0.343 3.619 3.960 0.004 0.000 0.254 236 G C 0.080 174.979 174.900 -0.001 0.000 0.988 236 G CA 0.352 45.451 45.100 -0.001 0.000 0.625 236 G HN 0.716 nan 8.290 nan 0.000 0.527 237 K N 0.646 121.046 120.400 0.000 0.000 2.355 237 K HA 0.507 4.830 4.320 0.004 0.000 0.270 237 K C 0.149 176.749 176.600 0.001 0.000 1.003 237 K CA -0.325 55.961 56.287 -0.001 0.000 0.957 237 K CB 0.131 32.630 32.500 -0.001 0.000 0.939 237 K HN 0.249 nan 8.250 nan 0.000 0.482 238 I N 5.524 126.093 120.570 -0.002 0.000 2.354 238 I HA 0.184 4.356 4.170 0.004 0.000 0.292 238 I C -0.201 175.912 176.117 -0.007 0.000 0.989 238 I CA -0.895 60.406 61.300 0.003 0.000 1.188 238 I CB 1.557 39.563 38.000 0.010 0.000 1.342 238 I HN 0.422 nan 8.210 nan 0.000 0.457 239 V N 3.138 123.053 119.914 0.002 0.000 3.113 239 V HA 0.874 4.997 4.120 0.004 0.000 0.316 239 V C 0.350 176.451 176.094 0.012 0.000 1.125 239 V CA -0.497 61.803 62.300 -0.001 0.000 1.026 239 V CB 1.273 33.104 31.823 0.014 0.000 1.080 239 V HN 0.717 nan 8.190 nan 0.000 0.444 240 G N 0.079 108.889 108.800 0.016 0.000 2.624 240 G HA2 0.309 4.272 3.960 0.004 0.000 0.217 240 G HA3 0.309 4.272 3.960 0.004 0.000 0.217 240 G C 0.010 174.934 174.900 0.041 0.000 1.506 240 G CA 0.402 45.520 45.100 0.030 0.000 1.072 240 G HN 0.789 nan 8.290 nan 0.000 0.568 241 D N -1.157 119.271 120.400 0.047 0.000 2.389 241 D HA 0.121 4.764 4.640 0.004 0.000 0.206 241 D C 0.766 177.099 176.300 0.054 0.000 1.055 241 D CA 0.093 54.120 54.000 0.045 0.000 0.856 241 D CB 0.798 41.621 40.800 0.039 0.000 0.957 241 D HN 0.008 nan 8.370 nan 0.000 0.509 242 V N 1.798 121.756 119.914 0.074 0.000 2.567 242 V HA 0.052 4.175 4.120 0.004 0.000 0.289 242 V C 0.438 176.595 176.094 0.105 0.000 1.049 242 V CA -0.770 61.583 62.300 0.087 0.000 0.969 242 V CB 1.841 33.734 31.823 0.117 0.000 0.995 242 V HN -0.065 nan 8.190 nan 0.000 0.471 243 D N 2.971 123.416 120.400 0.076 0.000 2.489 243 D HA -0.016 4.627 4.640 0.004 0.000 0.237 243 D C 0.825 177.181 176.300 0.094 0.000 1.212 243 D CA -0.020 54.026 54.000 0.077 0.000 1.058 243 D CB -0.086 40.736 40.800 0.037 0.000 1.098 243 D HN 0.479 nan 8.370 nan 0.000 0.509 244 F N 2.688 122.641 119.950 0.005 0.000 2.126 244 F HA -0.172 4.356 4.527 0.002 0.000 0.299 244 F C 1.989 177.789 175.800 -0.000 0.000 1.096 244 F CA 1.667 59.669 58.000 0.003 0.000 1.255 244 F CB 0.169 39.171 39.000 0.004 0.000 0.997 244 F HN 0.385 nan 8.300 nan 0.000 0.479 245 E N -0.071 120.181 120.200 0.087 0.000 2.023 245 E HA -0.229 4.123 4.350 0.004 0.000 0.196 245 E C 2.117 178.648 176.600 -0.115 0.000 1.003 245 E CA 1.620 58.019 56.400 -0.001 0.000 0.809 245 E CB -0.094 29.648 29.700 0.069 0.000 0.755 245 E HN 0.413 nan 8.360 nan 0.000 0.449 246 E N 0.152 120.309 120.200 -0.071 0.000 2.072 246 E HA -0.113 4.240 4.350 0.004 0.000 0.190 246 E C 2.318 178.846 176.600 -0.119 0.000 0.982 246 E CA 0.705 57.059 56.400 -0.077 0.000 0.803 246 E CB -0.301 29.376 29.700 -0.038 0.000 0.755 246 E HN 0.188 nan 8.360 nan 0.000 0.453 247 V N 2.228 122.062 119.914 -0.132 0.000 2.427 247 V HA -0.210 3.912 4.120 0.004 0.000 0.248 247 V C 2.531 178.488 176.094 -0.229 0.000 1.051 247 V CA 1.895 64.112 62.300 -0.138 0.000 1.048 247 V CB -0.747 31.026 31.823 -0.084 0.000 0.666 247 V HN 0.313 nan 8.190 nan 0.000 0.456 248 S N -0.159 115.281 115.700 -0.432 0.000 2.474 248 S HA -0.175 4.298 4.470 0.004 0.000 0.235 248 S C 1.803 176.228 174.600 -0.291 0.000 0.997 248 S CA 1.041 58.934 58.200 -0.512 0.000 0.949 248 S CB -0.422 62.147 63.200 -1.052 0.000 0.766 248 S HN 0.636 nan 8.310 nan 0.000 0.517 249 K N 1.136 121.405 120.400 -0.219 0.000 2.288 249 K HA 0.073 4.395 4.320 0.004 0.000 0.201 249 K C 1.617 178.153 176.600 -0.107 0.000 1.048 249 K CA 0.976 57.180 56.287 -0.138 0.000 0.956 249 K CB -0.029 32.409 32.500 -0.103 0.000 0.746 249 K HN 0.436 nan 8.250 nan 0.000 0.461 250 K N 0.144 120.481 120.400 -0.105 0.000 2.358 250 K HA 0.141 4.463 4.320 0.004 0.000 0.197 250 K C -0.174 176.382 176.600 -0.073 0.000 1.025 250 K CA -0.097 56.145 56.287 -0.075 0.000 1.104 250 K CB 1.121 33.588 32.500 -0.056 0.000 0.855 250 K HN -0.114 nan 8.250 nan 0.000 0.531 251 S N 0.950 116.590 115.700 -0.099 0.000 2.499 251 S HA 0.046 4.518 4.470 0.004 0.000 0.279 251 S C 1.131 175.669 174.600 -0.104 0.000 1.219 251 S CA -0.647 57.505 58.200 -0.080 0.000 1.062 251 S CB 1.630 64.778 63.200 -0.085 0.000 0.978 251 S HN 0.290 nan 8.310 nan 0.000 0.489 252 S N 1.943 117.595 115.700 -0.080 0.000 2.406 252 S HA 0.042 4.514 4.470 0.004 0.000 0.228 252 S C -0.147 174.201 174.600 -0.420 0.000 1.020 252 S CA 0.586 58.668 58.200 -0.197 0.000 0.965 252 S CB -0.343 62.821 63.200 -0.060 0.000 0.798 252 S HN 0.701 nan 8.310 nan 0.000 0.488 253 Y N -0.106 120.157 120.300 -0.062 0.000 2.441 253 Y HA 0.725 5.278 4.550 0.005 0.000 0.334 253 Y C -0.709 175.147 175.900 -0.073 0.000 1.061 253 Y CA -1.108 56.936 58.100 -0.094 0.000 1.032 253 Y CB 1.778 40.164 38.460 -0.122 0.000 1.266 253 Y HN 0.231 nan 8.280 nan 0.000 0.441 254 I N 2.123 122.743 120.570 0.084 0.000 2.752 254 I HA 0.519 4.692 4.170 0.004 0.000 0.295 254 I C -0.774 175.421 176.117 0.130 0.000 1.219 254 I CA -0.579 60.781 61.300 0.098 0.000 1.030 254 I CB 2.225 40.271 38.000 0.077 0.000 1.259 254 I HN 0.693 nan 8.210 nan 0.000 0.423 255 T N 5.067 119.694 114.554 0.123 0.000 2.794 255 T HA 0.518 4.871 4.350 0.004 0.000 0.296 255 T C -2.427 172.347 174.700 0.124 0.000 0.949 255 T CA -1.350 60.806 62.100 0.093 0.000 1.101 255 T CB 0.674 69.575 68.868 0.054 0.000 0.905 255 T HN 0.375 nan 8.240 nan 0.000 0.516 256 P HA 0.357 nan 4.420 nan 0.000 0.272 256 P C -0.905 176.287 177.300 -0.179 0.000 1.240 256 P CA -0.565 62.387 63.100 -0.247 0.000 0.791 256 P CB 0.795 32.355 31.700 -0.233 0.000 0.978 257 V N 2.624 122.378 119.914 -0.267 0.000 2.569 257 V HA 0.306 4.429 4.120 0.004 0.000 0.301 257 V C -1.998 174.004 176.094 -0.153 0.000 1.044 257 V CA -1.418 60.798 62.300 -0.141 0.000 0.874 257 V CB 1.406 33.182 31.823 -0.078 0.000 1.002 257 V HN 0.593 nan 8.190 nan 0.000 0.424 258 P HA 0.541 nan 4.420 nan 0.000 0.279 258 P C 0.747 178.014 177.300 -0.056 0.000 1.282 258 P CA 0.533 63.601 63.100 -0.052 0.000 0.788 258 P CB 0.643 32.328 31.700 -0.026 0.000 1.139 259 G N -2.141 106.643 108.800 -0.026 0.000 2.131 259 G HA2 -0.067 3.895 3.960 0.004 0.000 0.223 259 G HA3 -0.067 3.895 3.960 0.004 0.000 0.223 259 G C 0.581 175.479 174.900 -0.003 0.000 0.990 259 G CA 0.238 45.329 45.100 -0.014 0.000 0.671 259 G HN 0.885 nan 8.290 nan 0.000 0.521 260 G N -0.728 108.069 108.800 -0.004 0.000 2.463 260 G HA2 0.410 4.373 3.960 0.004 0.000 0.211 260 G HA3 0.410 4.373 3.960 0.004 0.000 0.211 260 G C 1.422 176.332 174.900 0.018 0.000 1.881 260 G CA 1.031 46.139 45.100 0.013 0.000 0.722 260 G HN 0.718 nan 8.290 nan 0.000 0.709 261 V N 2.063 121.984 119.914 0.011 0.000 2.358 261 V HA 0.010 4.132 4.120 0.004 0.000 0.246 261 V C 3.149 179.241 176.094 -0.003 0.000 1.047 261 V CA 2.107 64.412 62.300 0.009 0.000 1.035 261 V CB -1.166 30.662 31.823 0.008 0.000 0.658 261 V HN 0.502 nan 8.190 nan 0.000 0.452 262 G N 1.545 110.338 108.800 -0.010 0.000 2.631 262 G HA2 -0.212 3.750 3.960 0.004 0.000 0.219 262 G HA3 -0.212 3.750 3.960 0.004 0.000 0.219 262 G C -0.983 173.905 174.900 -0.021 0.000 1.214 262 G CA 0.857 45.943 45.100 -0.024 0.000 0.785 262 G HN 0.504 nan 8.290 nan 0.000 0.596 266 I N 2.447 122.996 120.570 -0.034 0.000 2.202 266 I HA 0.075 4.247 4.170 0.004 0.000 0.242 266 I C 1.857 177.966 176.117 -0.012 0.000 1.091 266 I CA 1.041 62.325 61.300 -0.026 0.000 1.368 266 I CB -0.281 37.707 38.000 -0.019 0.000 1.058 266 I HN 0.384 nan 8.210 nan 0.000 0.410 270 L N 0.483 121.709 121.223 0.005 0.000 2.056 270 L HA -0.073 4.270 4.340 0.004 0.000 0.207 270 L C 2.310 179.195 176.870 0.025 0.000 1.078 270 L CA 2.036 56.885 54.840 0.015 0.000 0.749 270 L CB -0.445 41.621 42.059 0.011 0.000 0.901 270 L HN 0.458 nan 8.230 nan 0.000 0.433 271 E N 0.481 120.695 120.200 0.024 0.000 2.077 271 E HA -0.222 4.131 4.350 0.004 0.000 0.193 271 E C 1.927 178.564 176.600 0.061 0.000 0.989 271 E CA 1.256 57.674 56.400 0.029 0.000 0.800 271 E CB 0.148 29.859 29.700 0.018 0.000 0.746 271 E HN 0.390 nan 8.360 nan 0.000 0.452 272 N N -0.350 118.405 118.700 0.093 0.000 2.244 272 N HA -0.097 4.646 4.740 0.004 0.000 0.183 272 N C 1.652 177.300 175.510 0.230 0.000 1.016 272 N CA 1.461 54.639 53.050 0.214 0.000 0.866 272 N CB -0.461 38.159 38.487 0.222 0.000 0.980 272 N HN 0.117 nan 8.380 nan 0.000 0.430 273 T N 0.339 114.954 114.554 0.102 0.000 2.701 273 T HA -0.024 4.329 4.350 0.004 0.000 0.263 273 T C 2.074 176.819 174.700 0.076 0.000 1.040 273 T CA 0.808 62.956 62.100 0.080 0.000 1.147 273 T CB -0.364 68.532 68.868 0.047 0.000 0.865 273 T HN -0.042 nan 8.240 nan 0.000 0.426 274 V N 1.882 121.823 119.914 0.044 0.000 2.568 274 V HA -0.181 3.941 4.120 0.004 0.000 0.253 274 V C 2.436 178.539 176.094 0.015 0.000 1.072 274 V CA 1.618 63.923 62.300 0.008 0.000 1.084 274 V CB -0.589 31.240 31.823 0.011 0.000 0.676 274 V HN 0.469 nan 8.190 nan 0.000 0.469 275 K N -0.020 120.418 120.400 0.064 0.000 2.057 275 K HA -0.177 4.146 4.320 0.004 0.000 0.206 275 K C 2.492 179.135 176.600 0.072 0.000 1.050 275 K CA 1.685 57.998 56.287 0.043 0.000 0.935 275 K CB -0.305 32.214 32.500 0.031 0.000 0.715 275 K HN 0.380 nan 8.250 nan 0.000 0.439 276 S N 0.048 115.877 115.700 0.214 0.000 2.348 276 S HA -0.148 4.325 4.470 0.004 0.000 0.221 276 S C 2.014 176.656 174.600 0.070 0.000 1.033 276 S CA 1.349 59.703 58.200 0.257 0.000 1.010 276 S CB -0.466 62.940 63.200 0.343 0.000 0.891 276 S HN 0.487 nan 8.310 nan 0.000 0.442 277 A N 1.574 124.324 122.820 -0.117 0.000 1.873 277 A HA -0.192 4.130 4.320 0.004 0.000 0.218 277 A C 2.172 179.639 177.584 -0.195 0.000 1.193 277 A CA 2.122 53.866 52.037 -0.489 0.000 0.629 277 A CB -0.947 17.680 19.000 -0.621 0.000 0.826 277 A HN 0.643 nan 8.150 nan 0.000 0.447 278 K N -0.652 119.693 120.400 -0.091 0.000 2.160 278 K HA -0.206 4.116 4.320 0.004 0.000 0.206 278 K C 1.442 178.037 176.600 -0.010 0.000 1.047 278 K CA 1.514 57.785 56.287 -0.026 0.000 0.930 278 K CB -0.221 32.274 32.500 -0.009 0.000 0.720 278 K HN 0.417 nan 8.250 nan 0.000 0.450 279 N N 0.772 119.469 118.700 -0.006 0.000 2.443 279 N HA -0.102 4.641 4.740 0.004 0.000 0.184 279 N C 1.158 176.681 175.510 0.021 0.000 1.037 279 N CA 0.632 53.685 53.050 0.005 0.000 0.896 279 N CB -0.030 38.467 38.487 0.016 0.000 0.959 279 N HN 0.149 nan 8.380 nan 0.000 0.442 280 R N 0.025 120.541 120.500 0.026 0.000 2.316 280 R HA 0.070 4.412 4.340 0.004 0.000 0.202 280 R C 0.232 176.550 176.300 0.029 0.000 1.029 280 R CA 0.127 56.254 56.100 0.044 0.000 1.018 280 R CB -0.402 29.940 30.300 0.070 0.000 0.888 280 R HN 0.161 nan 8.270 nan 0.000 0.471 281 L N 0.000 121.237 121.223 0.023 0.000 2.949 281 L HA 0.000 4.342 4.340 0.004 0.000 0.249 281 L CA 0.000 54.855 54.840 0.025 0.000 0.813 281 L CB 0.000 42.084 42.059 0.042 0.000 0.961 281 L HN 0.000 nan 8.230 nan 0.000 0.502