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 1yqe_1_A DATA FIRST_RESID -3 DATA SEQUENCE FQGHMKLVVC SESDTAGQNI KDNLLTFADF EEKDVGEFKL YLSDEFYIAE DATA SEQUENCE TKERLIYADH IDEKLAKYID FEEILFASRH SSKDGRKIFT VHVSGNVGTA DATA SEQUENCE DFGGKPYSLA KPSPQTMKNY VLALRERLDR KPEFEFTMEV THHGPSEISK DATA SEQUENCE PSAFYEIGST EEEWKDREAA EVVAEAMLDA IRAEKMDWNV AVGVGGTHYA DATA SEQUENCE PRQTEIMLTT TFTFGHNFAK YTFEHLTAEF LVKAVKLSEA EYIIIDEKSV DATA SEQUENCE NSAVKKIVNE AAEVAGVEVL KSKKVKKDFR LV 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 F HA 0.000 nan 4.527 nan 0.000 0.279 -3 F C 0.000 175.745 175.800 -0.092 0.000 0.967 -3 F CA 0.000 57.968 58.000 -0.054 0.000 1.383 -3 F CB 0.000 38.975 39.000 -0.042 0.000 1.145 -2 Q N 1.455 121.307 119.800 0.087 0.000 2.214 -2 Q HA 0.548 4.886 4.340 -0.003 0.000 0.229 -2 Q C 1.013 177.041 176.000 0.047 0.000 0.835 -2 Q CA 0.137 55.943 55.803 0.003 0.000 0.953 -2 Q CB 1.620 30.359 28.738 0.002 0.000 1.131 -2 Q HN 1.219 nan 8.270 nan 0.000 0.501 -1 G N 2.602 111.476 108.800 0.122 0.000 2.574 -1 G HA2 -0.372 3.587 3.960 -0.003 0.000 0.282 -1 G HA3 -0.372 3.587 3.960 -0.003 0.000 0.282 -1 G C 0.300 175.333 174.900 0.222 0.000 1.257 -1 G CA 0.562 45.772 45.100 0.183 0.000 0.956 -1 G HN 0.810 nan 8.290 nan 0.000 0.560 0 H N -1.825 117.265 119.070 0.033 0.000 3.726 0 H HA 0.383 4.937 4.556 -0.003 0.000 0.262 0 H C 0.869 176.194 175.328 -0.004 0.000 1.181 0 H CA 0.354 56.410 56.048 0.015 0.000 1.143 0 H CB -0.322 29.442 29.762 0.005 0.000 1.627 0 H HN 0.560 nan 8.280 nan 0.000 0.750 1 M N 1.890 121.198 119.600 -0.487 0.000 2.342 1 M HA 0.367 4.845 4.480 -0.003 0.000 0.332 1 M C -0.266 175.943 176.300 -0.152 0.000 1.166 1 M CA -0.328 54.691 55.300 -0.468 0.000 1.086 1 M CB 2.003 34.123 32.600 -0.799 0.000 1.541 1 M HN -0.060 nan 8.290 nan 0.000 0.462 2 K N 1.555 121.886 120.400 -0.115 0.000 2.110 2 K HA 0.613 4.931 4.320 -0.003 0.000 0.263 2 K C -1.329 175.279 176.600 0.012 0.000 0.975 2 K CA -0.805 55.470 56.287 -0.020 0.000 0.895 2 K CB 1.638 34.106 32.500 -0.053 0.000 1.060 2 K HN 0.369 nan 8.250 nan 0.000 0.448 3 L N 2.561 123.757 121.223 -0.045 0.000 2.333 3 L HA 0.340 4.678 4.340 -0.003 0.000 0.280 3 L C -1.260 175.480 176.870 -0.217 0.000 1.004 3 L CA -0.653 54.111 54.840 -0.127 0.000 0.820 3 L CB 1.830 43.579 42.059 -0.517 0.000 1.247 3 L HN 0.327 nan 8.230 nan 0.000 0.416 4 V N 5.935 125.786 119.914 -0.104 0.000 2.407 4 V HA 0.529 4.648 4.120 -0.003 0.000 0.278 4 V C -0.227 175.759 176.094 -0.181 0.000 1.037 4 V CA -0.534 61.663 62.300 -0.171 0.000 0.900 4 V CB 1.581 33.352 31.823 -0.087 0.000 0.983 4 V HN 0.559 nan 8.190 nan 0.000 0.459 5 V N 4.751 124.515 119.914 -0.250 0.000 2.495 5 V HA 0.626 4.745 4.120 -0.003 0.000 0.298 5 V C -0.020 176.072 176.094 -0.003 0.000 1.031 5 V CA -0.445 61.767 62.300 -0.146 0.000 0.871 5 V CB 1.687 33.371 31.823 -0.230 0.000 0.988 5 V HN 1.154 nan 8.190 nan 0.000 0.432 6 C N 1.882 121.209 119.300 0.045 0.000 3.154 6 C HA 0.891 5.349 4.460 -0.003 0.000 0.312 6 C C -0.008 175.041 174.990 0.098 0.000 1.349 6 C CA -0.892 58.165 59.018 0.065 0.000 1.518 6 C CB 1.514 29.262 27.740 0.014 0.000 1.934 6 C HN 0.757 nan 8.230 nan 0.000 0.462 7 S N -0.384 115.366 115.700 0.083 0.000 2.489 7 S HA 0.319 4.787 4.470 -0.003 0.000 0.291 7 S C 0.814 175.449 174.600 0.057 0.000 1.151 7 S CA -0.262 57.988 58.200 0.084 0.000 1.082 7 S CB 0.766 64.009 63.200 0.072 0.000 1.019 7 S HN 0.843 nan 8.310 nan 0.000 0.492 8 E N 2.077 122.315 120.200 0.063 0.000 2.160 8 E HA -0.116 4.232 4.350 -0.003 0.000 0.195 8 E C 1.366 177.985 176.600 0.033 0.000 0.991 8 E CA 1.440 57.869 56.400 0.048 0.000 0.810 8 E CB 0.030 29.758 29.700 0.047 0.000 0.742 8 E HN 0.738 nan 8.360 nan 0.000 0.466 9 S N 0.058 115.775 115.700 0.029 0.000 2.597 9 S HA 0.028 4.497 4.470 -0.003 0.000 0.224 9 S C 0.204 174.805 174.600 0.002 0.000 0.955 9 S CA -0.385 57.827 58.200 0.019 0.000 0.933 9 S CB 0.354 63.566 63.200 0.020 0.000 0.788 9 S HN 0.001 nan 8.310 nan 0.000 0.488 10 D N 1.631 122.027 120.400 -0.006 0.000 2.412 10 D HA 0.270 4.908 4.640 -0.003 0.000 0.224 10 D C 0.638 176.928 176.300 -0.018 0.000 1.093 10 D CA -0.032 53.939 54.000 -0.048 0.000 0.850 10 D CB 1.660 42.430 40.800 -0.051 0.000 1.046 10 D HN 0.037 nan 8.370 nan 0.000 0.507 11 T N 2.592 117.149 114.554 0.005 0.000 2.665 11 T HA -0.187 4.161 4.350 -0.003 0.000 0.268 11 T C 1.812 176.561 174.700 0.082 0.000 1.035 11 T CA 1.810 63.955 62.100 0.075 0.000 1.151 11 T CB 0.018 68.992 68.868 0.176 0.000 0.862 11 T HN 0.581 nan 8.240 nan 0.000 0.438 12 A N 1.402 124.264 122.820 0.070 0.000 1.877 12 A HA 0.103 4.421 4.320 -0.003 0.000 0.216 12 A C 2.683 180.306 177.584 0.064 0.000 1.186 12 A CA 1.941 54.041 52.037 0.106 0.000 0.620 12 A CB -1.451 17.601 19.000 0.088 0.000 0.822 12 A HN 0.520 nan 8.150 nan 0.000 0.443 13 G N -1.212 107.603 108.800 0.026 0.000 2.440 13 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.218 13 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.218 13 G C 1.572 176.469 174.900 -0.005 0.000 1.154 13 G CA 1.068 46.180 45.100 0.021 0.000 0.767 13 G HN 0.461 nan 8.290 nan 0.000 0.552 14 Q N 0.591 120.389 119.800 -0.003 0.000 2.079 14 Q HA -0.049 4.289 4.340 -0.003 0.000 0.200 14 Q C 2.502 178.478 176.000 -0.040 0.000 0.974 14 Q CA 0.930 56.718 55.803 -0.025 0.000 0.840 14 Q CB -0.463 28.273 28.738 -0.003 0.000 0.898 14 Q HN 0.413 nan 8.270 nan 0.000 0.430 15 N N 0.566 119.265 118.700 -0.002 0.000 2.188 15 N HA -0.054 4.684 4.740 -0.003 0.000 0.184 15 N C 1.975 177.464 175.510 -0.036 0.000 1.018 15 N CA 0.716 53.763 53.050 -0.006 0.000 0.858 15 N CB -0.136 38.377 38.487 0.043 0.000 0.989 15 N HN 0.275 nan 8.380 nan 0.000 0.426 16 I N 1.284 121.842 120.570 -0.021 0.000 2.252 16 I HA -0.239 3.929 4.170 -0.003 0.000 0.245 16 I C 2.508 178.545 176.117 -0.134 0.000 1.102 16 I CA 0.995 62.269 61.300 -0.043 0.000 1.385 16 I CB -0.169 37.831 38.000 -0.000 0.000 1.064 16 I HN 0.120 nan 8.210 nan 0.000 0.414 17 K N 1.031 121.342 120.400 -0.148 0.000 2.032 17 K HA -0.247 4.072 4.320 -0.003 0.000 0.209 17 K C 1.704 178.111 176.600 -0.321 0.000 1.048 17 K CA 2.041 58.178 56.287 -0.250 0.000 0.927 17 K CB -0.132 32.216 32.500 -0.254 0.000 0.712 17 K HN 0.241 nan 8.250 nan 0.000 0.441 18 D N 0.668 120.922 120.400 -0.242 0.000 2.149 18 D HA -0.172 4.466 4.640 -0.003 0.000 0.198 18 D C 1.694 177.830 176.300 -0.273 0.000 0.990 18 D CA 0.960 54.821 54.000 -0.231 0.000 0.839 18 D CB -0.296 40.422 40.800 -0.136 0.000 0.948 18 D HN 0.324 nan 8.370 nan 0.000 0.460 19 N N 0.311 118.838 118.700 -0.287 0.000 2.171 19 N HA -0.090 4.648 4.740 -0.003 0.000 0.184 19 N C 1.872 176.842 175.510 -0.900 0.000 1.021 19 N CA 0.265 53.065 53.050 -0.417 0.000 0.854 19 N CB -0.161 38.171 38.487 -0.259 0.000 0.994 19 N HN 0.112 nan 8.380 nan 0.000 0.426 20 L N 1.510 122.311 121.223 -0.705 0.000 2.131 20 L HA -0.010 4.328 4.340 -0.003 0.000 0.210 20 L C 2.154 178.752 176.870 -0.454 0.000 1.092 20 L CA 0.959 55.425 54.840 -0.622 0.000 0.759 20 L CB -0.810 41.137 42.059 -0.188 0.000 0.903 20 L HN 0.148 nan 8.230 nan 0.000 0.435 21 L N -1.039 119.866 121.223 -0.530 0.000 2.362 21 L HA -0.157 4.181 4.340 -0.003 0.000 0.219 21 L C 2.109 178.911 176.870 -0.114 0.000 1.134 21 L CA 1.414 55.956 54.840 -0.496 0.000 0.807 21 L CB -0.745 41.033 42.059 -0.469 0.000 0.927 21 L HN 0.444 nan 8.230 nan 0.000 0.447 22 T N -4.868 109.592 114.554 -0.157 0.000 3.081 22 T HA 0.028 4.376 4.350 -0.003 0.000 0.250 22 T C 1.418 176.309 174.700 0.318 0.000 1.100 22 T CA 0.108 62.241 62.100 0.054 0.000 1.038 22 T CB -0.346 68.539 68.868 0.028 0.000 0.962 22 T HN 0.240 nan 8.240 nan 0.000 0.516 23 F N 1.967 122.049 119.950 0.221 0.000 2.661 23 F HA 0.530 5.055 4.527 -0.003 0.000 0.298 23 F C 1.511 177.450 175.800 0.232 0.000 1.137 23 F CA -0.417 57.731 58.000 0.246 0.000 1.454 23 F CB 0.148 39.358 39.000 0.350 0.000 1.103 23 F HN 0.393 nan 8.300 nan 0.000 0.577 24 A N -0.420 122.648 122.820 0.413 0.000 2.564 24 A HA 0.325 4.644 4.320 -0.003 0.000 0.291 24 A C -1.690 175.908 177.584 0.024 0.000 1.102 24 A CA -0.706 51.379 52.037 0.080 0.000 0.660 24 A CB 0.738 19.576 19.000 -0.270 0.000 1.283 24 A HN -0.093 nan 8.150 nan 0.000 0.430 25 D N 0.773 121.084 120.400 -0.149 0.000 2.402 25 D HA 0.524 5.163 4.640 -0.003 0.000 0.235 25 D C -1.010 175.169 176.300 -0.202 0.000 1.226 25 D CA 0.502 54.455 54.000 -0.079 0.000 0.918 25 D CB -0.518 40.241 40.800 -0.068 0.000 1.043 25 D HN 0.215 nan 8.370 nan 0.000 0.506 26 F N 1.441 121.379 119.950 -0.020 0.000 2.403 26 F HA 0.370 4.895 4.527 -0.003 0.000 0.326 26 F C 0.954 176.769 175.800 0.026 0.000 1.081 26 F CA -0.777 57.222 58.000 -0.002 0.000 1.041 26 F CB 1.301 40.313 39.000 0.019 0.000 1.234 26 F HN 0.185 nan 8.300 nan 0.000 0.503 27 E N 1.818 122.148 120.200 0.217 0.000 2.244 27 E HA 0.155 4.504 4.350 -0.003 0.000 0.260 27 E C -1.215 175.415 176.600 0.049 0.000 0.884 27 E CA -0.560 55.899 56.400 0.100 0.000 0.777 27 E CB 1.182 30.899 29.700 0.029 0.000 1.197 27 E HN 0.694 nan 8.360 nan 0.000 0.416 28 E N 4.099 124.287 120.200 -0.020 0.000 2.354 28 E HA 0.196 4.544 4.350 -0.003 0.000 0.269 28 E C -1.020 175.449 176.600 -0.219 0.000 1.036 28 E CA -0.049 56.194 56.400 -0.261 0.000 0.876 28 E CB 0.802 30.307 29.700 -0.324 0.000 1.009 28 E HN 0.348 nan 8.360 nan 0.000 0.416 29 K N 3.199 123.426 120.400 -0.289 0.000 2.513 29 K HA 0.251 4.569 4.320 -0.003 0.000 0.251 29 K C -1.774 174.688 176.600 -0.230 0.000 0.939 29 K CA -0.849 55.315 56.287 -0.204 0.000 0.793 29 K CB 1.611 34.014 32.500 -0.161 0.000 1.241 29 K HN 0.388 nan 8.250 nan 0.000 0.431 30 D N 2.638 122.930 120.400 -0.180 0.000 2.454 30 D HA 0.199 4.838 4.640 -0.003 0.000 0.225 30 D C -0.536 175.659 176.300 -0.175 0.000 1.081 30 D CA -0.269 53.631 54.000 -0.167 0.000 0.864 30 D CB 1.391 42.115 40.800 -0.128 0.000 1.040 30 D HN 0.251 nan 8.370 nan 0.000 0.517 31 V N -0.332 119.430 119.914 -0.254 0.000 2.628 31 V HA 0.942 5.060 4.120 -0.003 0.000 0.306 31 V C 1.020 176.872 176.094 -0.404 0.000 1.045 31 V CA -0.118 61.955 62.300 -0.379 0.000 0.905 31 V CB 1.277 32.695 31.823 -0.674 0.000 0.997 31 V HN 0.668 nan 8.190 nan 0.000 0.436 32 G N 4.249 112.906 108.800 -0.237 0.000 2.614 32 G HA2 -0.335 3.623 3.960 -0.003 0.000 0.303 32 G HA3 -0.335 3.623 3.960 -0.003 0.000 0.303 32 G C 0.567 175.371 174.900 -0.160 0.000 1.270 32 G CA 0.971 46.026 45.100 -0.075 0.000 0.988 32 G HN 1.665 nan 8.290 nan 0.000 0.551 33 E N -0.154 119.863 120.200 -0.305 0.000 2.489 33 E HA 0.386 4.735 4.350 -0.003 0.000 0.193 33 E C 0.333 176.565 176.600 -0.612 0.000 1.057 33 E CA 0.040 56.147 56.400 -0.489 0.000 0.866 33 E CB -0.004 29.329 29.700 -0.611 0.000 0.916 33 E HN 0.385 nan 8.360 nan 0.000 0.500 34 F N 1.191 121.088 119.950 -0.090 0.000 2.557 34 F HA 0.480 5.005 4.527 -0.003 0.000 0.336 34 F C 0.259 175.970 175.800 -0.149 0.000 1.058 34 F CA -1.342 56.604 58.000 -0.091 0.000 0.988 34 F CB 1.350 40.305 39.000 -0.075 0.000 1.275 34 F HN -0.344 nan 8.300 nan 0.000 0.488 35 K N 2.422 122.882 120.400 0.100 0.000 2.449 35 K HA 0.538 4.857 4.320 -0.003 0.000 0.257 35 K C -1.384 175.113 176.600 -0.170 0.000 0.989 35 K CA -0.320 55.907 56.287 -0.100 0.000 0.916 35 K CB 1.347 33.812 32.500 -0.059 0.000 1.136 35 K HN 0.434 nan 8.250 nan 0.000 0.439 36 L N 3.391 124.438 121.223 -0.293 0.000 2.322 36 L HA 0.480 4.819 4.340 -0.003 0.000 0.279 36 L C -0.833 175.789 176.870 -0.415 0.000 1.036 36 L CA -1.092 53.602 54.840 -0.245 0.000 0.807 36 L CB 0.582 42.516 42.059 -0.208 0.000 1.226 36 L HN 0.461 nan 8.230 nan 0.000 0.433 37 Y N 3.200 123.481 120.300 -0.031 0.000 2.326 37 Y HA 0.567 5.115 4.550 -0.003 0.000 0.331 37 Y C -0.237 175.814 175.900 0.252 0.000 0.962 37 Y CA -0.568 57.576 58.100 0.073 0.000 1.167 37 Y CB 1.390 39.797 38.460 -0.087 0.000 1.148 37 Y HN 0.316 nan 8.280 nan 0.000 0.463 38 L N 3.541 124.946 121.223 0.302 0.000 2.334 38 L HA 0.875 5.213 4.340 -0.003 0.000 0.273 38 L C -0.025 176.834 176.870 -0.018 0.000 1.013 38 L CA -0.664 54.285 54.840 0.180 0.000 0.816 38 L CB 2.008 44.058 42.059 -0.015 0.000 1.278 38 L HN 0.732 nan 8.230 nan 0.000 0.431 39 S N -1.413 114.190 115.700 -0.163 0.000 2.643 39 S HA 0.302 4.771 4.470 -0.003 0.000 0.270 39 S C -0.561 173.894 174.600 -0.241 0.000 1.166 39 S CA -0.560 57.344 58.200 -0.493 0.000 0.815 39 S CB 1.543 63.911 63.200 -1.386 0.000 1.139 39 S HN 0.706 nan 8.310 nan 0.000 0.472 40 D N -0.900 119.360 120.400 -0.234 0.000 2.339 40 D HA 0.215 4.853 4.640 -0.003 0.000 0.217 40 D C 0.916 177.131 176.300 -0.141 0.000 1.050 40 D CA 0.209 54.133 54.000 -0.127 0.000 0.856 40 D CB 0.260 41.017 40.800 -0.071 0.000 0.922 40 D HN 0.467 nan 8.370 nan 0.000 0.518 41 E N -0.198 119.873 120.200 -0.215 0.000 2.075 41 E HA 0.224 4.573 4.350 -0.003 0.000 0.193 41 E C -0.040 176.568 176.600 0.014 0.000 0.950 41 E CA 0.480 56.844 56.400 -0.060 0.000 0.859 41 E CB 0.228 29.942 29.700 0.023 0.000 0.846 41 E HN 0.336 nan 8.360 nan 0.000 0.467 42 F N -2.490 117.380 119.950 -0.133 0.000 2.745 42 F HA 0.560 5.085 4.527 -0.003 0.000 0.316 42 F C -1.141 174.726 175.800 0.112 0.000 1.155 42 F CA -1.448 56.477 58.000 -0.126 0.000 0.937 42 F CB 0.792 39.791 39.000 -0.002 0.000 1.361 42 F HN -0.174 nan 8.300 nan 0.000 0.472 43 Y N 0.796 121.261 120.300 0.275 0.000 2.528 43 Y HA 0.789 5.337 4.550 -0.004 0.000 0.335 43 Y C -0.335 175.706 175.900 0.236 0.000 1.093 43 Y CA -1.337 56.880 58.100 0.195 0.000 1.134 43 Y CB 2.368 40.873 38.460 0.075 0.000 1.253 43 Y HN 0.371 nan 8.280 nan 0.000 0.478 44 I N 1.585 122.351 120.570 0.327 0.000 2.619 44 I HA 0.621 4.789 4.170 -0.003 0.000 0.292 44 I C -1.052 175.154 176.117 0.148 0.000 1.100 44 I CA -0.799 60.590 61.300 0.149 0.000 1.043 44 I CB 2.161 40.131 38.000 -0.050 0.000 1.239 44 I HN 0.619 nan 8.210 nan 0.000 0.420 45 A N 4.736 127.584 122.820 0.047 0.000 2.374 45 A HA 0.703 5.021 4.320 -0.003 0.000 0.305 45 A C -1.072 176.577 177.584 0.108 0.000 1.053 45 A CA -0.499 51.559 52.037 0.036 0.000 0.726 45 A CB 1.731 20.633 19.000 -0.164 0.000 1.229 45 A HN 0.749 nan 8.150 nan 0.000 0.431 46 E N 0.731 121.055 120.200 0.206 0.000 2.171 46 E HA 0.608 4.956 4.350 -0.003 0.000 0.271 46 E C -0.745 176.024 176.600 0.282 0.000 0.916 46 E CA -0.279 56.249 56.400 0.214 0.000 0.774 46 E CB 1.655 31.500 29.700 0.241 0.000 1.128 46 E HN 0.634 nan 8.360 nan 0.000 0.403 47 T N 2.263 116.969 114.554 0.254 0.000 2.906 47 T HA 0.319 4.668 4.350 -0.003 0.000 0.295 47 T C 0.211 174.980 174.700 0.114 0.000 1.061 47 T CA -0.583 61.664 62.100 0.245 0.000 1.000 47 T CB 1.251 70.361 68.868 0.403 0.000 1.103 47 T HN 0.455 nan 8.240 nan 0.000 0.486 48 K N 1.141 121.562 120.400 0.035 0.000 2.426 48 K HA 0.167 4.485 4.320 -0.003 0.000 0.193 48 K C 0.288 176.914 176.600 0.044 0.000 1.028 48 K CA 0.214 56.516 56.287 0.025 0.000 1.047 48 K CB 0.341 32.832 32.500 -0.016 0.000 0.821 48 K HN 0.601 nan 8.250 nan 0.000 0.513 49 E N 1.475 121.719 120.200 0.074 0.000 2.366 49 E HA 0.062 4.411 4.350 -0.003 0.000 0.266 49 E C -0.208 176.471 176.600 0.131 0.000 1.051 49 E CA -0.511 55.951 56.400 0.104 0.000 0.884 49 E CB 0.724 30.509 29.700 0.142 0.000 1.006 49 E HN -0.108 nan 8.360 nan 0.000 0.417 50 R N 2.442 123.036 120.500 0.156 0.000 2.347 50 R HA 0.034 4.373 4.340 -0.003 0.000 0.304 50 R C 0.722 177.127 176.300 0.175 0.000 1.072 50 R CA 0.220 56.426 56.100 0.176 0.000 0.980 50 R CB -0.012 30.461 30.300 0.288 0.000 0.986 50 R HN 0.639 nan 8.270 nan 0.000 0.448 51 L N 5.330 126.628 121.223 0.125 0.000 2.013 51 L HA -0.258 4.080 4.340 -0.003 0.000 0.212 51 L C 2.011 178.896 176.870 0.024 0.000 1.073 51 L CA 1.965 56.864 54.840 0.098 0.000 0.753 51 L CB -0.773 41.370 42.059 0.140 0.000 0.890 51 L HN 0.778 nan 8.230 nan 0.000 0.432 52 I N -3.606 116.914 120.570 -0.083 0.000 2.657 52 I HA -0.287 3.882 4.170 -0.003 0.000 0.261 52 I C 1.573 177.471 176.117 -0.365 0.000 1.212 52 I CA 1.601 62.720 61.300 -0.301 0.000 1.453 52 I CB -0.565 37.139 38.000 -0.492 0.000 1.092 52 I HN 0.152 nan 8.210 nan 0.000 0.452 53 Y N 1.215 121.525 120.300 0.018 0.000 2.507 53 Y HA 0.520 5.068 4.550 -0.003 0.000 0.254 53 Y C 2.054 177.989 175.900 0.059 0.000 1.171 53 Y CA -0.055 58.063 58.100 0.030 0.000 1.238 53 Y CB 0.311 38.789 38.460 0.030 0.000 1.148 53 Y HN 0.126 nan 8.280 nan 0.000 0.525 54 A N 0.225 123.147 122.820 0.170 0.000 2.604 54 A HA 0.025 4.343 4.320 -0.003 0.000 0.248 54 A C -0.191 177.496 177.584 0.171 0.000 1.466 54 A CA -0.111 52.039 52.037 0.188 0.000 1.222 54 A CB -1.002 18.116 19.000 0.196 0.000 0.945 54 A HN 0.108 nan 8.150 nan 0.000 0.600 55 D N 0.856 121.337 120.400 0.135 0.000 2.488 55 D HA 0.037 4.675 4.640 -0.003 0.000 0.238 55 D C 0.757 177.133 176.300 0.125 0.000 1.138 55 D CA 0.917 54.940 54.000 0.038 0.000 0.873 55 D CB 0.076 40.879 40.800 0.006 0.000 1.183 55 D HN 0.496 nan 8.370 nan 0.000 0.458 56 H N 0.237 119.416 119.070 0.182 0.000 3.211 56 H HA -0.224 4.330 4.556 -0.004 0.000 0.240 56 H C 1.538 176.996 175.328 0.217 0.000 1.148 56 H CA 0.465 56.622 56.048 0.181 0.000 1.160 56 H CB -1.477 28.375 29.762 0.150 0.000 1.232 56 H HN 0.510 nan 8.280 nan 0.000 0.321 57 I N 1.552 122.316 120.570 0.323 0.000 2.614 57 I HA -0.197 3.971 4.170 -0.003 0.000 0.258 57 I C 2.125 178.412 176.117 0.283 0.000 1.189 57 I CA 1.907 63.410 61.300 0.338 0.000 1.462 57 I CB 0.082 38.296 38.000 0.356 0.000 1.092 57 I HN 0.225 nan 8.210 nan 0.000 0.442 58 D N 0.378 120.959 120.400 0.301 0.000 2.144 58 D HA -0.258 4.380 4.640 -0.003 0.000 0.200 58 D C 1.702 178.192 176.300 0.317 0.000 0.978 58 D CA 1.308 55.519 54.000 0.351 0.000 0.833 58 D CB -0.642 40.363 40.800 0.342 0.000 0.961 58 D HN 0.479 nan 8.370 nan 0.000 0.470 59 E N 0.767 121.118 120.200 0.252 0.000 2.072 59 E HA -0.119 4.229 4.350 -0.003 0.000 0.191 59 E C 2.138 178.833 176.600 0.159 0.000 0.985 59 E CA 0.847 57.354 56.400 0.178 0.000 0.801 59 E CB -0.032 29.775 29.700 0.178 0.000 0.750 59 E HN 0.358 nan 8.360 nan 0.000 0.452 60 K N 0.701 121.235 120.400 0.223 0.000 2.026 60 K HA -0.103 4.216 4.320 -0.003 0.000 0.208 60 K C 2.206 178.931 176.600 0.208 0.000 1.048 60 K CA 0.982 57.428 56.287 0.266 0.000 0.929 60 K CB -0.126 32.654 32.500 0.466 0.000 0.713 60 K HN 0.083 nan 8.250 nan 0.000 0.439 61 L N 0.542 121.827 121.223 0.103 0.000 2.156 61 L HA -0.080 4.258 4.340 -0.003 0.000 0.208 61 L C 2.349 179.384 176.870 0.275 0.000 1.095 61 L CA 0.626 55.482 54.840 0.027 0.000 0.770 61 L CB -0.395 41.550 42.059 -0.191 0.000 0.914 61 L HN 0.180 nan 8.230 nan 0.000 0.439 62 A N -0.235 122.746 122.820 0.267 0.000 2.216 62 A HA -0.199 4.120 4.320 -0.003 0.000 0.214 62 A C 2.323 179.884 177.584 -0.037 0.000 1.160 62 A CA 1.253 53.337 52.037 0.078 0.000 0.725 62 A CB -0.429 18.511 19.000 -0.099 0.000 0.784 62 A HN 0.360 nan 8.150 nan 0.000 0.472 63 K N -1.349 118.952 120.400 -0.165 0.000 2.228 63 K HA -0.079 4.240 4.320 -0.003 0.000 0.202 63 K C 1.005 177.336 176.600 -0.449 0.000 1.051 63 K CA 1.283 57.332 56.287 -0.397 0.000 0.960 63 K CB -0.135 31.959 32.500 -0.676 0.000 0.743 63 K HN 0.625 nan 8.250 nan 0.000 0.458 64 Y N 0.246 120.577 120.300 0.052 0.000 2.507 64 Y HA 0.274 4.823 4.550 -0.001 0.000 0.263 64 Y C 0.755 176.653 175.900 -0.003 0.000 1.093 64 Y CA -0.723 57.387 58.100 0.016 0.000 1.285 64 Y CB 0.526 38.989 38.460 0.005 0.000 1.115 64 Y HN -0.034 nan 8.280 nan 0.000 0.533 65 I N -3.355 117.322 120.570 0.179 0.000 3.004 65 I HA 0.519 4.687 4.170 -0.003 0.000 0.305 65 I C -1.849 174.426 176.117 0.263 0.000 1.312 65 I CA -1.366 60.038 61.300 0.174 0.000 0.992 65 I CB 2.370 40.395 38.000 0.041 0.000 1.282 65 I HN -0.365 nan 8.210 nan 0.000 0.449 66 D N 3.927 124.489 120.400 0.271 0.000 2.198 66 D HA 0.705 5.344 4.640 -0.003 0.000 0.245 66 D C -1.150 175.331 176.300 0.301 0.000 1.079 66 D CA 0.393 54.473 54.000 0.134 0.000 0.854 66 D CB 1.517 42.388 40.800 0.118 0.000 1.148 66 D HN 0.516 nan 8.370 nan 0.000 0.456 67 F N -1.221 118.806 119.950 0.128 0.000 2.628 67 F HA 0.356 4.883 4.527 0.000 0.000 0.309 67 F C 0.911 176.738 175.800 0.045 0.000 1.108 67 F CA -1.020 57.024 58.000 0.073 0.000 0.971 67 F CB 1.017 40.080 39.000 0.104 0.000 1.279 67 F HN 0.231 nan 8.300 nan 0.000 0.441 68 E N 0.612 120.906 120.200 0.158 0.000 2.385 68 E HA 0.151 4.499 4.350 -0.003 0.000 0.194 68 E C -0.338 176.343 176.600 0.136 0.000 1.013 68 E CA 0.625 57.079 56.400 0.091 0.000 0.866 68 E CB 0.407 30.148 29.700 0.069 0.000 0.832 68 E HN 0.832 nan 8.360 nan 0.000 0.500 69 E N 0.256 120.589 120.200 0.222 0.000 2.422 69 E HA 0.463 4.812 4.350 -0.003 0.000 0.280 69 E C -1.420 175.230 176.600 0.082 0.000 1.091 69 E CA -0.880 55.613 56.400 0.155 0.000 0.849 69 E CB 1.021 30.763 29.700 0.071 0.000 1.353 69 E HN 0.043 nan 8.360 nan 0.000 0.449 70 I N 1.250 121.780 120.570 -0.068 0.000 2.509 70 I HA 0.325 4.494 4.170 -0.003 0.000 0.293 70 I C -1.135 174.759 176.117 -0.372 0.000 1.020 70 I CA -1.154 59.932 61.300 -0.357 0.000 1.088 70 I CB 1.679 39.279 38.000 -0.666 0.000 1.267 70 I HN 0.389 nan 8.210 nan 0.000 0.430 71 L N 6.638 127.621 121.223 -0.400 0.000 2.301 71 L HA 0.416 4.755 4.340 -0.003 0.000 0.278 71 L C -0.672 176.002 176.870 -0.326 0.000 1.022 71 L CA 0.011 54.700 54.840 -0.251 0.000 0.854 71 L CB 0.386 42.164 42.059 -0.469 0.000 1.226 71 L HN 0.312 nan 8.230 nan 0.000 0.429 72 F N 2.346 122.161 119.950 -0.225 0.000 2.467 72 F HA 0.485 5.010 4.527 -0.004 0.000 0.362 72 F C 0.916 176.586 175.800 -0.215 0.000 1.090 72 F CA -0.232 57.497 58.000 -0.451 0.000 1.202 72 F CB 0.887 39.093 39.000 -1.324 0.000 1.113 72 F HN 0.492 nan 8.300 nan 0.000 0.541 73 A N 3.426 126.271 122.820 0.041 0.000 2.258 73 A HA 0.658 4.977 4.320 -0.003 0.000 0.316 73 A C -0.236 177.414 177.584 0.110 0.000 1.279 73 A CA -0.276 51.809 52.037 0.079 0.000 0.876 73 A CB 1.069 20.076 19.000 0.011 0.000 1.170 73 A HN 0.676 nan 8.150 nan 0.000 0.520 74 S N 1.889 117.692 115.700 0.171 0.000 2.656 74 S HA 0.680 5.148 4.470 -0.003 0.000 0.273 74 S C -0.366 174.311 174.600 0.128 0.000 1.168 74 S CA -0.815 57.474 58.200 0.148 0.000 0.817 74 S CB 1.041 64.389 63.200 0.247 0.000 1.146 74 S HN 1.081 nan 8.310 nan 0.000 0.475 75 R N 0.873 121.348 120.500 -0.043 0.000 2.543 75 R HA 0.596 4.934 4.340 -0.003 0.000 0.268 75 R C -0.847 175.465 176.300 0.021 0.000 1.067 75 R CA -0.544 55.447 56.100 -0.181 0.000 1.142 75 R CB 0.186 29.885 30.300 -1.002 0.000 1.110 75 R HN 0.721 nan 8.270 nan 0.000 0.549 76 H N -0.212 118.927 119.070 0.115 0.000 2.658 76 H HA 0.290 4.844 4.556 -0.003 0.000 0.337 76 H C -1.545 174.007 175.328 0.373 0.000 1.009 76 H CA -0.423 55.751 56.048 0.209 0.000 1.231 76 H CB 1.855 31.770 29.762 0.254 0.000 1.508 76 H HN 0.637 nan 8.280 nan 0.000 0.517 77 S N 4.141 119.697 115.700 -0.240 0.000 2.437 77 S HA 0.626 5.094 4.470 -0.003 0.000 0.305 77 S C -0.960 173.431 174.600 -0.349 0.000 1.109 77 S CA -0.407 57.774 58.200 -0.030 0.000 1.099 77 S CB 0.348 63.614 63.200 0.111 0.000 1.004 77 S HN 0.674 nan 8.310 nan 0.000 0.475 78 S N 2.791 118.377 115.700 -0.190 0.000 2.541 78 S HA 0.376 4.844 4.470 -0.003 0.000 0.271 78 S C 0.495 175.069 174.600 -0.044 0.000 1.133 78 S CA -0.804 57.328 58.200 -0.112 0.000 0.876 78 S CB 1.152 64.370 63.200 0.029 0.000 1.105 78 S HN 0.850 nan 8.310 nan 0.000 0.470 79 K N 1.592 121.969 120.400 -0.039 0.000 2.439 79 K HA -0.006 4.312 4.320 -0.003 0.000 0.197 79 K C 0.573 177.160 176.600 -0.021 0.000 1.041 79 K CA 1.558 57.822 56.287 -0.038 0.000 0.970 79 K CB -0.419 32.051 32.500 -0.049 0.000 0.773 79 K HN 0.616 nan 8.250 nan 0.000 0.479 80 D N 0.643 121.054 120.400 0.019 0.000 2.347 80 D HA -0.001 4.637 4.640 -0.003 0.000 0.215 80 D C 1.327 177.621 176.300 -0.011 0.000 0.976 80 D CA 0.711 54.730 54.000 0.032 0.000 0.884 80 D CB -0.199 40.672 40.800 0.119 0.000 0.915 80 D HN 0.328 nan 8.370 nan 0.000 0.526 81 G N 0.383 109.163 108.800 -0.034 0.000 2.200 81 G HA2 -0.420 3.538 3.960 -0.003 0.000 0.267 81 G HA3 -0.420 3.538 3.960 -0.003 0.000 0.267 81 G C 0.255 175.085 174.900 -0.115 0.000 0.993 81 G CA 0.349 45.396 45.100 -0.088 0.000 0.701 81 G HN 0.468 nan 8.290 nan 0.000 0.524 82 R N -0.034 120.414 120.500 -0.086 0.000 2.694 82 R HA 0.365 4.703 4.340 -0.003 0.000 0.268 82 R C 0.400 176.548 176.300 -0.252 0.000 1.061 82 R CA 0.027 56.034 56.100 -0.155 0.000 1.133 82 R CB 0.509 30.733 30.300 -0.128 0.000 1.020 82 R HN 0.214 nan 8.270 nan 0.000 0.475 83 K N 4.096 124.233 120.400 -0.438 0.000 2.263 83 K HA 0.285 4.604 4.320 -0.003 0.000 0.282 83 K C -0.151 176.016 176.600 -0.721 0.000 1.089 83 K CA -0.037 55.735 56.287 -0.857 0.000 0.907 83 K CB 0.287 31.918 32.500 -1.447 0.000 1.148 83 K HN 0.479 nan 8.250 nan 0.000 0.470 84 I N -1.319 119.032 120.570 -0.366 0.000 2.994 84 I HA 0.541 4.709 4.170 -0.003 0.000 0.306 84 I C -1.158 174.976 176.117 0.028 0.000 1.195 84 I CA -1.317 59.902 61.300 -0.135 0.000 1.001 84 I CB 1.540 39.433 38.000 -0.178 0.000 1.244 84 I HN 0.124 nan 8.210 nan 0.000 0.437 85 F N 1.759 121.902 119.950 0.321 0.000 2.444 85 F HA 0.703 5.228 4.527 -0.003 0.000 0.342 85 F C 0.579 176.540 175.800 0.269 0.000 1.121 85 F CA -0.396 57.829 58.000 0.375 0.000 0.997 85 F CB 2.171 41.439 39.000 0.446 0.000 1.130 85 F HN 0.671 nan 8.300 nan 0.000 0.454 86 T N -0.067 114.734 114.554 0.412 0.000 2.916 86 T HA 0.904 5.252 4.350 -0.003 0.000 0.292 86 T C -1.260 173.620 174.700 0.301 0.000 1.064 86 T CA -0.825 61.392 62.100 0.196 0.000 1.011 86 T CB 1.829 70.669 68.868 -0.047 0.000 1.152 86 T HN 0.311 nan 8.240 nan 0.000 0.510 87 V N 3.453 123.501 119.914 0.223 0.000 2.808 87 V HA 0.739 4.857 4.120 -0.003 0.000 0.308 87 V C -0.901 175.267 176.094 0.124 0.000 1.099 87 V CA -0.654 61.707 62.300 0.101 0.000 0.920 87 V CB 1.676 33.606 31.823 0.178 0.000 1.014 87 V HN 1.378 nan 8.190 nan 0.000 0.425 88 H N 2.203 121.233 119.070 -0.066 0.000 2.987 88 H HA 0.688 5.243 4.556 -0.003 0.000 0.316 88 H C -2.365 172.960 175.328 -0.004 0.000 1.380 88 H CA -0.639 55.391 56.048 -0.029 0.000 1.160 88 H CB 1.608 31.378 29.762 0.013 0.000 1.865 88 H HN 0.349 nan 8.280 nan 0.000 0.521 89 V N 2.206 122.098 119.914 -0.036 0.000 2.513 89 V HA 0.310 4.429 4.120 -0.003 0.000 0.299 89 V C 0.675 176.853 176.094 0.139 0.000 1.035 89 V CA -0.381 61.891 62.300 -0.046 0.000 0.889 89 V CB 1.562 33.270 31.823 -0.191 0.000 0.988 89 V HN 0.924 nan 8.190 nan 0.000 0.440 90 S N 2.717 118.478 115.700 0.102 0.000 2.593 90 S HA 0.825 5.293 4.470 -0.003 0.000 0.269 90 S C 0.207 174.950 174.600 0.239 0.000 1.334 90 S CA 0.157 58.409 58.200 0.086 0.000 1.015 90 S CB 1.398 64.566 63.200 -0.054 0.000 0.912 90 S HN 1.871 nan 8.310 nan 0.000 0.541 91 G N 1.012 109.919 108.800 0.178 0.000 2.352 91 G HA2 0.293 4.251 3.960 -0.003 0.000 0.303 91 G HA3 0.293 4.251 3.960 -0.003 0.000 0.303 91 G C -2.049 172.967 174.900 0.194 0.000 1.593 91 G CA -1.060 44.160 45.100 0.199 0.000 0.963 91 G HN 0.698 nan 8.290 nan 0.000 0.685 92 N N -0.407 118.391 118.700 0.164 0.000 2.272 92 N HA 0.707 5.445 4.740 -0.003 0.000 0.305 92 N C 0.565 176.067 175.510 -0.014 0.000 1.103 92 N CA -0.482 52.613 53.050 0.076 0.000 0.791 92 N CB 2.590 41.057 38.487 -0.034 0.000 1.356 92 N HN 0.328 nan 8.380 nan 0.000 0.486 93 V N 0.495 120.293 119.914 -0.193 0.000 4.168 93 V HA 0.270 4.388 4.120 -0.003 0.000 0.181 93 V C 1.954 177.340 176.094 -1.179 0.000 1.177 93 V CA 0.809 62.747 62.300 -0.603 0.000 1.470 93 V CB -0.688 30.931 31.823 -0.340 0.000 1.783 93 V HN 0.803 nan 8.190 nan 0.000 0.431 94 G N 0.207 108.459 108.800 -0.912 0.000 2.534 94 G HA2 0.075 4.033 3.960 -0.003 0.000 0.217 94 G HA3 0.075 4.033 3.960 -0.003 0.000 0.217 94 G C 0.606 175.077 174.900 -0.715 0.000 1.128 94 G CA 1.284 45.734 45.100 -1.084 0.000 0.784 94 G HN 0.692 nan 8.290 nan 0.000 0.542 95 T N -3.685 110.591 114.554 -0.463 0.000 2.909 95 T HA 0.661 5.010 4.350 -0.003 0.000 0.299 95 T C -0.687 173.888 174.700 -0.209 0.000 1.073 95 T CA -0.205 61.719 62.100 -0.294 0.000 0.999 95 T CB 2.319 71.052 68.868 -0.225 0.000 1.098 95 T HN 0.470 nan 8.240 nan 0.000 0.477 96 A N 1.885 124.593 122.820 -0.187 0.000 3.218 96 A HA 0.497 4.815 4.320 -0.003 0.000 0.321 96 A C 0.620 178.070 177.584 -0.223 0.000 1.012 96 A CA -0.582 51.366 52.037 -0.150 0.000 0.948 96 A CB -0.233 18.705 19.000 -0.103 0.000 1.050 96 A HN 0.804 nan 8.150 nan 0.000 0.492 97 D N -0.151 120.034 120.400 -0.358 0.000 2.317 97 D HA 0.052 4.690 4.640 -0.003 0.000 0.211 97 D C -0.420 175.221 176.300 -1.098 0.000 0.966 97 D CA 1.358 54.924 54.000 -0.723 0.000 0.876 97 D CB 0.072 40.300 40.800 -0.953 0.000 0.927 97 D HN 0.506 nan 8.370 nan 0.000 0.519 98 F N 0.059 119.851 119.950 -0.265 0.000 2.577 98 F HA 0.496 5.021 4.527 -0.003 0.000 0.342 98 F C 0.772 176.213 175.800 -0.599 0.000 1.479 98 F CA -0.671 57.026 58.000 -0.506 0.000 1.110 98 F CB 1.036 39.428 39.000 -1.014 0.000 1.306 98 F HN -0.125 nan 8.300 nan 0.000 0.554 99 G N -0.414 108.192 108.800 -0.324 0.000 2.629 99 G HA2 0.457 4.415 3.960 -0.003 0.000 0.686 99 G HA3 0.457 4.415 3.960 -0.003 0.000 0.686 99 G C -0.016 174.823 174.900 -0.101 0.000 1.232 99 G CA -0.278 44.631 45.100 -0.318 0.000 0.803 99 G HN 1.388 nan 8.290 nan 0.000 0.638 100 G N 0.292 109.083 108.800 -0.015 0.000 2.698 100 G HA2 0.185 4.143 3.960 -0.003 0.000 0.233 100 G HA3 0.185 4.143 3.960 -0.003 0.000 0.233 100 G C -0.123 174.790 174.900 0.021 0.000 1.352 100 G CA 0.676 45.781 45.100 0.009 0.000 0.879 100 G HN 1.386 nan 8.290 nan 0.000 0.567 101 K N 0.702 121.119 120.400 0.028 0.000 2.267 101 K HA 0.590 4.909 4.320 -0.003 0.000 0.246 101 K C -2.626 173.982 176.600 0.013 0.000 0.954 101 K CA -1.777 54.530 56.287 0.033 0.000 0.824 101 K CB 2.132 34.673 32.500 0.067 0.000 1.167 101 K HN 0.302 nan 8.250 nan 0.000 0.431 102 P HA -0.031 nan 4.420 nan 0.000 0.269 102 P C -1.047 176.260 177.300 0.012 0.000 1.215 102 P CA 0.118 63.152 63.100 -0.110 0.000 0.780 102 P CB 0.076 31.736 31.700 -0.067 0.000 0.898 103 Y N -1.525 118.746 120.300 -0.048 0.000 3.152 103 Y HA -0.226 4.322 4.550 -0.003 0.000 0.212 103 Y C 0.621 176.710 175.900 0.315 0.000 1.198 103 Y CA 0.952 59.056 58.100 0.008 0.000 1.220 103 Y CB -2.244 36.161 38.460 -0.091 0.000 1.326 103 Y HN 0.188 nan 8.280 nan 0.000 0.562 104 S N 0.211 116.099 115.700 0.314 0.000 2.521 104 S HA 0.853 5.321 4.470 -0.003 0.000 0.295 104 S C -0.686 174.034 174.600 0.201 0.000 1.098 104 S CA -0.768 57.577 58.200 0.242 0.000 0.999 104 S CB 0.897 64.187 63.200 0.151 0.000 1.034 104 S HN 0.292 nan 8.310 nan 0.000 0.483 105 L N 3.254 124.556 121.223 0.131 0.000 2.362 105 L HA 0.783 5.122 4.340 -0.003 0.000 0.271 105 L C 0.265 177.233 176.870 0.163 0.000 1.002 105 L CA -1.021 53.861 54.840 0.071 0.000 0.818 105 L CB 1.877 43.809 42.059 -0.212 0.000 1.298 105 L HN 0.744 nan 8.230 nan 0.000 0.420 106 A N 1.788 124.769 122.820 0.270 0.000 2.322 106 A HA 0.435 4.754 4.320 -0.003 0.000 0.269 106 A C -0.288 177.488 177.584 0.320 0.000 1.094 106 A CA -0.395 51.801 52.037 0.265 0.000 0.807 106 A CB 0.682 19.840 19.000 0.263 0.000 1.047 106 A HN 0.648 nan 8.150 nan 0.000 0.487 107 K N 2.592 123.126 120.400 0.224 0.000 2.412 107 K HA 0.253 4.571 4.320 -0.003 0.000 0.284 107 K C -2.333 174.345 176.600 0.130 0.000 1.046 107 K CA -1.387 55.009 56.287 0.180 0.000 0.999 107 K CB 0.472 33.056 32.500 0.139 0.000 0.941 107 K HN 0.448 nan 8.250 nan 0.000 0.474 108 P HA 0.088 nan 4.420 nan 0.000 0.277 108 P C -0.930 176.388 177.300 0.029 0.000 1.271 108 P CA -0.602 62.477 63.100 -0.036 0.000 0.795 108 P CB 1.146 32.729 31.700 -0.196 0.000 1.101 109 S N 0.193 115.913 115.700 0.032 0.000 2.128 109 S HA 0.371 4.840 4.470 -0.003 0.000 0.157 109 S C -1.856 172.787 174.600 0.072 0.000 1.650 109 S CA -1.618 56.621 58.200 0.065 0.000 1.269 109 S CB -0.392 62.859 63.200 0.085 0.000 1.227 109 S HN 0.137 nan 8.310 nan 0.000 0.405 110 P HA -0.185 nan 4.420 nan 0.000 0.216 110 P C 1.613 178.973 177.300 0.099 0.000 1.154 110 P CA 1.217 64.361 63.100 0.073 0.000 0.865 110 P CB 0.194 31.934 31.700 0.066 0.000 0.789 111 Q N -1.113 118.768 119.800 0.135 0.000 2.016 111 Q HA -0.091 4.248 4.340 -0.003 0.000 0.200 111 Q C 2.218 178.327 176.000 0.182 0.000 0.978 111 Q CA 1.778 57.711 55.803 0.216 0.000 0.833 111 Q CB -1.810 27.047 28.738 0.198 0.000 0.895 111 Q HN 0.262 nan 8.270 nan 0.000 0.427 112 T N 1.681 116.321 114.554 0.144 0.000 2.746 112 T HA -0.085 4.263 4.350 -0.003 0.000 0.267 112 T C 2.036 176.855 174.700 0.197 0.000 1.039 112 T CA 1.247 63.431 62.100 0.141 0.000 1.142 112 T CB -0.173 68.758 68.868 0.105 0.000 0.866 112 T HN 0.181 nan 8.240 nan 0.000 0.444 113 M N 0.703 120.421 119.600 0.197 0.000 2.108 113 M HA -0.132 4.347 4.480 -0.003 0.000 0.261 113 M C 2.371 178.769 176.300 0.164 0.000 1.066 113 M CA 1.559 56.990 55.300 0.220 0.000 1.107 113 M CB -0.293 32.369 32.600 0.104 0.000 1.356 113 M HN 0.023 nan 8.290 nan 0.000 0.406 114 K N 0.821 121.233 120.400 0.020 0.000 2.026 114 K HA -0.109 4.210 4.320 -0.003 0.000 0.208 114 K C 1.541 178.026 176.600 -0.191 0.000 1.048 114 K CA 1.607 57.769 56.287 -0.208 0.000 0.929 114 K CB -0.291 31.873 32.500 -0.560 0.000 0.713 114 K HN 0.235 nan 8.250 nan 0.000 0.439 115 N N -0.389 118.298 118.700 -0.022 0.000 2.223 115 N HA -0.185 4.554 4.740 -0.003 0.000 0.185 115 N C 1.650 177.163 175.510 0.005 0.000 1.016 115 N CA 1.251 54.327 53.050 0.043 0.000 0.863 115 N CB -0.385 38.187 38.487 0.142 0.000 0.983 115 N HN 0.337 nan 8.380 nan 0.000 0.429 116 Y N 1.849 122.121 120.300 -0.046 0.000 2.163 116 Y HA -0.142 4.407 4.550 -0.003 0.000 0.288 116 Y C 2.243 178.060 175.900 -0.139 0.000 1.136 116 Y CA 1.183 59.250 58.100 -0.056 0.000 1.147 116 Y CB -0.442 38.082 38.460 0.108 0.000 0.987 116 Y HN -0.216 nan 8.280 nan 0.000 0.509 117 V N 0.852 120.666 119.914 -0.166 0.000 2.343 117 V HA -0.331 3.788 4.120 -0.003 0.000 0.247 117 V C 2.458 178.258 176.094 -0.491 0.000 1.051 117 V CA 2.100 64.112 62.300 -0.481 0.000 1.036 117 V CB -0.764 30.831 31.823 -0.381 0.000 0.654 117 V HN 0.477 nan 8.190 nan 0.000 0.451 118 L N -0.089 120.934 121.223 -0.333 0.000 2.141 118 L HA -0.085 4.253 4.340 -0.003 0.000 0.209 118 L C 2.635 179.356 176.870 -0.249 0.000 1.094 118 L CA 1.333 56.017 54.840 -0.261 0.000 0.763 118 L CB -0.714 41.233 42.059 -0.187 0.000 0.908 118 L HN 0.361 nan 8.230 nan 0.000 0.437 119 A N -0.173 122.479 122.820 -0.281 0.000 2.014 119 A HA -0.145 4.173 4.320 -0.003 0.000 0.218 119 A C 2.163 179.528 177.584 -0.366 0.000 1.163 119 A CA 1.080 52.954 52.037 -0.272 0.000 0.652 119 A CB -0.355 18.496 19.000 -0.248 0.000 0.808 119 A HN 0.313 nan 8.150 nan 0.000 0.449 120 L N -0.271 120.625 121.223 -0.544 0.000 2.044 120 L HA 0.014 4.352 4.340 -0.003 0.000 0.205 120 L C 2.369 179.005 176.870 -0.390 0.000 1.075 120 L CA 2.048 56.535 54.840 -0.589 0.000 0.747 120 L CB -0.611 40.942 42.059 -0.844 0.000 0.903 120 L HN 0.421 nan 8.230 nan 0.000 0.435 121 R N -0.233 120.052 120.500 -0.358 0.000 2.103 121 R HA -0.268 4.071 4.340 -0.003 0.000 0.242 121 R C 2.275 178.486 176.300 -0.148 0.000 1.142 121 R CA 2.068 58.038 56.100 -0.218 0.000 0.960 121 R CB -0.360 29.821 30.300 -0.197 0.000 0.858 121 R HN 0.595 nan 8.270 nan 0.000 0.439 122 E N -0.126 119.978 120.200 -0.161 0.000 2.265 122 E HA -0.179 4.169 4.350 -0.003 0.000 0.196 122 E C 1.292 177.828 176.600 -0.106 0.000 0.996 122 E CA 1.020 57.350 56.400 -0.116 0.000 0.832 122 E CB 0.214 29.845 29.700 -0.116 0.000 0.756 122 E HN 0.354 nan 8.360 nan 0.000 0.491 123 R N -0.658 119.757 120.500 -0.141 0.000 2.437 123 R HA 0.205 4.543 4.340 -0.003 0.000 0.257 123 R C 2.077 178.325 176.300 -0.087 0.000 0.927 123 R CA -0.239 55.789 56.100 -0.120 0.000 1.078 123 R CB 0.308 30.510 30.300 -0.162 0.000 1.161 123 R HN 0.152 nan 8.270 nan 0.000 0.529 124 L N 1.208 122.386 121.223 -0.074 0.000 2.129 124 L HA -0.234 4.105 4.340 -0.003 0.000 0.212 124 L C 1.152 178.068 176.870 0.077 0.000 1.087 124 L CA 1.267 56.122 54.840 0.026 0.000 0.757 124 L CB -0.290 41.807 42.059 0.064 0.000 0.896 124 L HN 0.195 nan 8.230 nan 0.000 0.434 125 D N -0.359 120.064 120.400 0.038 0.000 2.378 125 D HA -0.102 4.536 4.640 -0.003 0.000 0.222 125 D C 2.133 178.463 176.300 0.049 0.000 0.980 125 D CA 0.591 54.620 54.000 0.048 0.000 0.907 125 D CB 0.015 40.831 40.800 0.027 0.000 0.899 125 D HN 0.347 nan 8.370 nan 0.000 0.527 126 R N 0.339 120.862 120.500 0.038 0.000 2.148 126 R HA 0.021 4.360 4.340 -0.003 0.000 0.223 126 R C 0.418 176.757 176.300 0.064 0.000 1.088 126 R CA 0.725 56.846 56.100 0.034 0.000 0.985 126 R CB 0.392 30.696 30.300 0.007 0.000 0.880 126 R HN -0.138 nan 8.270 nan 0.000 0.451 127 K N 0.061 120.527 120.400 0.109 0.000 2.762 127 K HA 0.208 4.526 4.320 -0.003 0.000 0.180 127 K C -2.341 174.401 176.600 0.238 0.000 1.067 127 K CA -1.702 54.685 56.287 0.167 0.000 0.973 127 K CB 1.652 34.228 32.500 0.126 0.000 1.290 127 K HN -0.120 nan 8.250 nan 0.000 0.604 128 P HA -0.235 nan 4.420 nan 0.000 0.217 128 P C 1.146 178.531 177.300 0.142 0.000 1.148 128 P CA 1.250 64.431 63.100 0.135 0.000 0.828 128 P CB 0.362 32.114 31.700 0.087 0.000 0.783 129 E N -0.935 119.368 120.200 0.171 0.000 2.482 129 E HA -0.082 4.266 4.350 -0.003 0.000 0.196 129 E C 0.051 176.660 176.600 0.014 0.000 1.047 129 E CA 0.450 56.900 56.400 0.083 0.000 0.869 129 E CB -0.502 29.232 29.700 0.057 0.000 0.836 129 E HN 0.200 nan 8.360 nan 0.000 0.520 130 F N 1.329 121.274 119.950 -0.008 0.000 2.432 130 F HA 0.421 4.947 4.527 -0.003 0.000 0.329 130 F C 0.551 176.370 175.800 0.031 0.000 1.076 130 F CA -0.867 57.095 58.000 -0.063 0.000 1.018 130 F CB 1.547 40.449 39.000 -0.162 0.000 1.201 130 F HN -0.140 nan 8.300 nan 0.000 0.489 131 E N 1.802 122.087 120.200 0.141 0.000 2.317 131 E HA 0.363 4.712 4.350 -0.003 0.000 0.270 131 E C -1.854 174.886 176.600 0.232 0.000 0.885 131 E CA -0.793 55.695 56.400 0.147 0.000 0.760 131 E CB 1.911 31.601 29.700 -0.016 0.000 1.227 131 E HN 0.414 nan 8.360 nan 0.000 0.434 132 F N 2.227 122.268 119.950 0.152 0.000 2.397 132 F HA 0.628 5.153 4.527 -0.003 0.000 0.331 132 F C -0.599 175.216 175.800 0.026 0.000 1.090 132 F CA 0.004 58.102 58.000 0.163 0.000 1.065 132 F CB 1.955 41.045 39.000 0.150 0.000 1.184 132 F HN 0.328 nan 8.300 nan 0.000 0.499 133 T N 6.708 120.357 114.554 -1.508 0.000 2.942 133 T HA 0.397 4.745 4.350 -0.003 0.000 0.327 133 T C -0.874 173.161 174.700 -1.108 0.000 1.360 133 T CA -0.913 60.463 62.100 -1.206 0.000 1.055 133 T CB 0.770 69.203 68.868 -0.725 0.000 1.261 133 T HN 0.583 nan 8.240 nan 0.000 0.485 134 M N 2.601 121.815 119.600 -0.644 0.000 2.227 134 M HA 0.498 4.976 4.480 -0.003 0.000 0.316 134 M C 0.202 176.411 176.300 -0.152 0.000 1.144 134 M CA -0.085 55.061 55.300 -0.255 0.000 1.121 134 M CB 0.779 33.299 32.600 -0.133 0.000 1.440 134 M HN 0.663 nan 8.290 nan 0.000 0.473 135 E N 0.326 120.493 120.200 -0.055 0.000 2.266 135 E HA 0.473 4.822 4.350 -0.003 0.000 0.268 135 E C -0.782 175.776 176.600 -0.069 0.000 0.879 135 E CA -0.807 55.555 56.400 -0.063 0.000 0.762 135 E CB 2.608 32.259 29.700 -0.081 0.000 1.199 135 E HN 0.507 nan 8.360 nan 0.000 0.422 136 V N 0.161 119.981 119.914 -0.156 0.000 3.376 136 V HA 0.199 4.317 4.120 -0.003 0.000 0.303 136 V C 0.418 176.535 176.094 0.038 0.000 1.100 136 V CA -0.502 61.722 62.300 -0.126 0.000 1.126 136 V CB 0.593 32.307 31.823 -0.182 0.000 1.085 136 V HN 0.607 nan 8.190 nan 0.000 0.480 137 T N 3.377 117.960 114.554 0.048 0.000 2.853 137 T HA 0.461 4.810 4.350 -0.003 0.000 0.298 137 T C -0.243 174.650 174.700 0.320 0.000 0.978 137 T CA 0.972 63.209 62.100 0.228 0.000 1.152 137 T CB -0.686 68.319 68.868 0.227 0.000 0.914 137 T HN 1.336 nan 8.240 nan 0.000 0.539 138 H N 0.032 119.145 119.070 0.071 0.000 3.005 138 H HA 0.505 5.059 4.556 -0.003 0.000 0.311 138 H C -0.649 174.694 175.328 0.024 0.000 1.366 138 H CA -1.154 54.903 56.048 0.015 0.000 1.210 138 H CB 0.589 30.265 29.762 -0.144 0.000 1.894 138 H HN 0.847 nan 8.280 nan 0.000 0.520 139 H N -0.773 118.232 119.070 -0.108 0.000 4.512 139 H HA -0.133 4.421 4.556 -0.003 0.000 0.252 139 H C 0.538 175.742 175.328 -0.206 0.000 0.544 139 H CA 0.169 56.098 56.048 -0.199 0.000 0.682 139 H CB -0.168 29.349 29.762 -0.408 0.000 0.983 139 H HN 1.084 nan 8.280 nan 0.000 0.303 140 G N 1.024 109.756 108.800 -0.113 0.000 2.621 140 G HA2 0.413 4.372 3.960 -0.003 0.000 0.271 140 G HA3 0.413 4.372 3.960 -0.003 0.000 0.271 140 G C -2.439 172.335 174.900 -0.210 0.000 1.236 140 G CA -0.596 44.420 45.100 -0.139 0.000 0.958 140 G HN 0.454 nan 8.290 nan 0.000 0.512 141 P HA 0.155 nan 4.420 nan 0.000 0.284 141 P C 0.482 177.795 177.300 0.023 0.000 1.253 141 P CA -0.213 62.867 63.100 -0.033 0.000 0.800 141 P CB 1.880 33.580 31.700 0.000 0.000 0.961 142 S N 1.213 116.926 115.700 0.023 0.000 2.483 142 S HA 0.039 4.507 4.470 -0.003 0.000 0.221 142 S C 0.667 175.293 174.600 0.043 0.000 1.030 142 S CA 0.094 58.331 58.200 0.061 0.000 0.925 142 S CB -0.371 62.867 63.200 0.063 0.000 0.795 142 S HN 0.355 nan 8.310 nan 0.000 0.511 143 E N 2.408 122.580 120.200 -0.048 0.000 2.110 143 E HA 0.342 4.690 4.350 -0.003 0.000 0.300 143 E C -0.733 175.807 176.600 -0.100 0.000 1.278 143 E CA -0.082 56.214 56.400 -0.173 0.000 1.365 143 E CB -0.116 29.225 29.700 -0.598 0.000 1.283 143 E HN 0.455 nan 8.360 nan 0.000 0.490 144 I N 0.863 121.474 120.570 0.067 0.000 2.447 144 I HA 0.133 4.302 4.170 -0.003 0.000 0.287 144 I C 1.014 177.227 176.117 0.159 0.000 1.023 144 I CA -0.392 61.004 61.300 0.159 0.000 1.083 144 I CB 1.838 39.993 38.000 0.258 0.000 1.245 144 I HN -0.029 nan 8.210 nan 0.000 0.434 145 S N 3.811 119.605 115.700 0.156 0.000 2.470 145 S HA 0.141 4.610 4.470 -0.003 0.000 0.222 145 S C 0.915 175.587 174.600 0.121 0.000 1.024 145 S CA 0.206 58.484 58.200 0.130 0.000 0.931 145 S CB 0.248 63.516 63.200 0.114 0.000 0.791 145 S HN 0.458 nan 8.310 nan 0.000 0.513 146 K N 2.388 122.874 120.400 0.143 0.000 2.237 146 K HA 0.279 4.597 4.320 -0.003 0.000 0.270 146 K C -2.831 173.852 176.600 0.138 0.000 1.015 146 K CA -2.214 54.153 56.287 0.133 0.000 0.949 146 K CB 0.015 32.634 32.500 0.199 0.000 0.976 146 K HN 0.008 nan 8.250 nan 0.000 0.472 147 P HA -0.025 nan 4.420 nan 0.000 0.266 147 P C -0.517 176.844 177.300 0.102 0.000 1.195 147 P CA 0.401 63.562 63.100 0.101 0.000 0.768 147 P CB 0.671 32.420 31.700 0.081 0.000 0.838 148 S N 1.446 117.214 115.700 0.113 0.000 2.643 148 S HA 0.916 5.385 4.470 -0.003 0.000 0.270 148 S C -1.604 173.076 174.600 0.132 0.000 1.166 148 S CA -0.591 57.680 58.200 0.118 0.000 0.815 148 S CB 1.628 64.955 63.200 0.212 0.000 1.139 148 S HN 0.571 nan 8.310 nan 0.000 0.472 149 A N 0.098 123.008 122.820 0.150 0.000 2.586 149 A HA 0.714 5.032 4.320 -0.003 0.000 0.291 149 A C -2.188 175.360 177.584 -0.059 0.000 1.062 149 A CA -0.737 51.300 52.037 0.000 0.000 0.666 149 A CB 0.529 19.393 19.000 -0.228 0.000 1.281 149 A HN 0.793 nan 8.150 nan 0.000 0.421 150 F N 0.680 120.348 119.950 -0.471 0.000 2.427 150 F HA 0.637 5.162 4.527 -0.004 0.000 0.346 150 F C -0.750 174.738 175.800 -0.519 0.000 1.120 150 F CA -0.027 57.776 58.000 -0.329 0.000 1.033 150 F CB 1.540 40.255 39.000 -0.475 0.000 1.126 150 F HN 0.429 nan 8.300 nan 0.000 0.462 151 Y N 2.108 122.422 120.300 0.022 0.000 2.345 151 Y HA 0.488 5.036 4.550 -0.003 0.000 0.331 151 Y C -0.081 175.902 175.900 0.139 0.000 0.959 151 Y CA -0.871 57.195 58.100 -0.057 0.000 1.204 151 Y CB 0.873 39.096 38.460 -0.395 0.000 1.135 151 Y HN 0.558 nan 8.280 nan 0.000 0.477 152 E N 2.886 123.294 120.200 0.347 0.000 2.393 152 E HA 0.711 5.060 4.350 -0.003 0.000 0.265 152 E C -1.247 175.627 176.600 0.457 0.000 0.941 152 E CA -1.133 55.493 56.400 0.376 0.000 0.801 152 E CB 2.824 32.748 29.700 0.374 0.000 1.313 152 E HN 0.405 nan 8.360 nan 0.000 0.435 153 I N 1.022 121.854 120.570 0.436 0.000 2.447 153 I HA 0.535 4.703 4.170 -0.003 0.000 0.287 153 I C -0.021 176.404 176.117 0.514 0.000 1.023 153 I CA -0.443 61.133 61.300 0.460 0.000 1.083 153 I CB 1.804 40.066 38.000 0.436 0.000 1.245 153 I HN 0.597 nan 8.210 nan 0.000 0.434 154 G N 2.576 111.640 108.800 0.440 0.000 3.022 154 G HA2 0.567 4.525 3.960 -0.003 0.000 0.284 154 G HA3 0.567 4.525 3.960 -0.003 0.000 0.284 154 G C -0.323 174.651 174.900 0.124 0.000 1.375 154 G CA -0.264 45.095 45.100 0.431 0.000 0.902 154 G HN 0.434 nan 8.290 nan 0.000 0.538 155 S N -1.340 114.388 115.700 0.047 0.000 2.733 155 S HA 0.274 4.742 4.470 -0.003 0.000 0.270 155 S C 0.587 175.137 174.600 -0.084 0.000 1.062 155 S CA 0.552 58.808 58.200 0.093 0.000 1.256 155 S CB 0.584 63.803 63.200 0.031 0.000 1.187 155 S HN 1.175 nan 8.310 nan 0.000 0.666 156 T N -0.852 113.390 114.554 -0.520 0.000 2.831 156 T HA 0.582 4.930 4.350 -0.003 0.000 0.287 156 T C 0.617 174.122 174.700 -1.991 0.000 1.070 156 T CA -0.380 61.074 62.100 -1.077 0.000 1.010 156 T CB 1.538 70.064 68.868 -0.571 0.000 1.264 156 T HN -0.177 nan 8.240 nan 0.000 0.532 157 E N 0.198 119.378 120.200 -1.699 0.000 2.160 157 E HA -0.146 4.202 4.350 -0.003 0.000 0.195 157 E C 1.861 178.206 176.600 -0.426 0.000 0.991 157 E CA 1.466 57.302 56.400 -0.939 0.000 0.810 157 E CB -0.278 29.201 29.700 -0.368 0.000 0.742 157 E HN 0.597 nan 8.360 nan 0.000 0.466 158 E N 0.258 120.225 120.200 -0.388 0.000 2.085 158 E HA -0.201 4.148 4.350 -0.003 0.000 0.194 158 E C 1.898 178.444 176.600 -0.090 0.000 0.994 158 E CA 1.424 57.715 56.400 -0.181 0.000 0.801 158 E CB -0.085 29.514 29.700 -0.168 0.000 0.743 158 E HN 0.357 nan 8.360 nan 0.000 0.453 159 E N -0.664 119.446 120.200 -0.151 0.000 2.170 159 E HA -0.094 4.254 4.350 -0.003 0.000 0.191 159 E C 1.861 178.608 176.600 0.244 0.000 0.981 159 E CA 0.438 56.899 56.400 0.102 0.000 0.830 159 E CB -0.348 29.422 29.700 0.116 0.000 0.775 159 E HN 0.325 nan 8.360 nan 0.000 0.470 160 W N 1.454 122.819 121.300 0.107 0.000 2.374 160 W HA -0.038 4.621 4.660 -0.002 0.000 0.288 160 W C 1.272 177.840 176.519 0.082 0.000 1.218 160 W CA 0.759 58.163 57.345 0.099 0.000 1.245 160 W CB -0.609 28.897 29.460 0.077 0.000 1.126 160 W HN 0.117 nan 8.180 nan 0.000 0.545 161 K N 0.060 120.613 120.400 0.255 0.000 2.444 161 K HA -0.030 4.288 4.320 -0.003 0.000 0.193 161 K C 0.363 177.038 176.600 0.124 0.000 1.024 161 K CA 0.025 56.410 56.287 0.163 0.000 1.077 161 K CB -0.064 32.503 32.500 0.112 0.000 0.833 161 K HN -0.189 nan 8.250 nan 0.000 0.517 162 D N 1.565 122.049 120.400 0.141 0.000 2.349 162 D HA -0.018 4.620 4.640 -0.003 0.000 0.266 162 D C 0.838 177.191 176.300 0.089 0.000 1.293 162 D CA 0.234 54.302 54.000 0.112 0.000 0.926 162 D CB 0.764 41.648 40.800 0.140 0.000 1.090 162 D HN -0.112 nan 8.370 nan 0.000 0.502 163 R N 2.770 123.310 120.500 0.066 0.000 2.073 163 R HA -0.145 4.194 4.340 -0.003 0.000 0.234 163 R C 1.909 178.235 176.300 0.043 0.000 1.134 163 R CA 1.511 57.642 56.100 0.051 0.000 0.952 163 R CB -0.173 30.151 30.300 0.039 0.000 0.850 163 R HN 0.599 nan 8.270 nan 0.000 0.433 164 E N -0.597 119.624 120.200 0.035 0.000 2.150 164 E HA -0.124 4.224 4.350 -0.003 0.000 0.193 164 E C 1.716 178.327 176.600 0.018 0.000 0.985 164 E CA 1.000 57.416 56.400 0.025 0.000 0.814 164 E CB -0.067 29.644 29.700 0.020 0.000 0.752 164 E HN 0.370 nan 8.360 nan 0.000 0.466 165 A N 1.195 124.011 122.820 -0.007 0.000 1.902 165 A HA -0.115 4.204 4.320 -0.003 0.000 0.217 165 A C 2.402 180.080 177.584 0.157 0.000 1.181 165 A CA 1.778 53.821 52.037 0.010 0.000 0.623 165 A CB -0.795 18.081 19.000 -0.205 0.000 0.818 165 A HN 0.415 nan 8.150 nan 0.000 0.443 166 A N -0.882 122.009 122.820 0.119 0.000 1.969 166 A HA -0.128 4.191 4.320 -0.003 0.000 0.218 166 A C 2.054 179.681 177.584 0.072 0.000 1.169 166 A CA 1.693 53.799 52.037 0.115 0.000 0.635 166 A CB -0.366 18.684 19.000 0.085 0.000 0.810 166 A HN 0.491 nan 8.150 nan 0.000 0.445 167 E N 0.257 120.491 120.200 0.056 0.000 2.107 167 E HA -0.095 4.253 4.350 -0.003 0.000 0.191 167 E C 2.022 178.661 176.600 0.065 0.000 0.982 167 E CA 1.328 57.767 56.400 0.065 0.000 0.809 167 E CB -0.162 29.573 29.700 0.059 0.000 0.756 167 E HN 0.322 nan 8.360 nan 0.000 0.459 168 V N 0.527 120.445 119.914 0.006 0.000 2.358 168 V HA -0.206 3.912 4.120 -0.003 0.000 0.246 168 V C 2.637 178.651 176.094 -0.134 0.000 1.047 168 V CA 1.271 63.514 62.300 -0.094 0.000 1.035 168 V CB -0.325 31.387 31.823 -0.184 0.000 0.658 168 V HN 0.095 nan 8.190 nan 0.000 0.452 169 V N 0.305 120.182 119.914 -0.063 0.000 2.343 169 V HA -0.248 3.870 4.120 -0.003 0.000 0.247 169 V C 2.707 178.867 176.094 0.110 0.000 1.051 169 V CA 1.991 64.321 62.300 0.049 0.000 1.036 169 V CB -1.049 30.891 31.823 0.195 0.000 0.654 169 V HN 0.559 nan 8.190 nan 0.000 0.451 170 A N -0.562 122.319 122.820 0.102 0.000 1.908 170 A HA -0.261 4.057 4.320 -0.003 0.000 0.218 170 A C 2.188 179.955 177.584 0.305 0.000 1.181 170 A CA 1.983 54.116 52.037 0.161 0.000 0.627 170 A CB -0.474 18.577 19.000 0.086 0.000 0.818 170 A HN 0.621 nan 8.150 nan 0.000 0.445 171 E N -0.469 119.855 120.200 0.206 0.000 2.072 171 E HA -0.103 4.245 4.350 -0.003 0.000 0.191 171 E C 2.338 178.881 176.600 -0.095 0.000 0.985 171 E CA 0.885 57.283 56.400 -0.002 0.000 0.801 171 E CB -0.262 29.398 29.700 -0.067 0.000 0.750 171 E HN 0.620 nan 8.360 nan 0.000 0.452 172 A N 0.989 123.739 122.820 -0.116 0.000 1.933 172 A HA -0.182 4.136 4.320 -0.003 0.000 0.218 172 A C 2.137 179.694 177.584 -0.046 0.000 1.175 172 A CA 1.270 53.173 52.037 -0.222 0.000 0.628 172 A CB -0.406 18.256 19.000 -0.562 0.000 0.814 172 A HN 0.143 nan 8.150 nan 0.000 0.444 173 M N -1.351 118.293 119.600 0.073 0.000 2.117 173 M HA -0.117 4.361 4.480 -0.003 0.000 0.262 173 M C 2.185 178.385 176.300 -0.167 0.000 1.065 173 M CA 1.384 56.654 55.300 -0.048 0.000 1.114 173 M CB -0.406 32.081 32.600 -0.187 0.000 1.361 173 M HN 0.454 nan 8.290 nan 0.000 0.408 174 L N 0.830 121.966 121.223 -0.145 0.000 2.046 174 L HA -0.212 4.126 4.340 -0.003 0.000 0.208 174 L C 1.656 178.427 176.870 -0.165 0.000 1.077 174 L CA 2.027 56.745 54.840 -0.203 0.000 0.747 174 L CB -0.764 41.166 42.059 -0.215 0.000 0.896 174 L HN 0.195 nan 8.230 nan 0.000 0.432 175 D N -0.357 119.958 120.400 -0.142 0.000 2.144 175 D HA -0.113 4.525 4.640 -0.003 0.000 0.200 175 D C 2.202 178.459 176.300 -0.071 0.000 0.978 175 D CA 1.410 55.344 54.000 -0.110 0.000 0.833 175 D CB -0.138 40.590 40.800 -0.121 0.000 0.961 175 D HN 0.485 nan 8.370 nan 0.000 0.470 176 A N 0.534 123.317 122.820 -0.061 0.000 1.898 176 A HA -0.101 4.217 4.320 -0.003 0.000 0.216 176 A C 2.337 179.892 177.584 -0.047 0.000 1.181 176 A CA 0.749 52.775 52.037 -0.018 0.000 0.620 176 A CB -0.676 18.339 19.000 0.025 0.000 0.819 176 A HN 0.185 nan 8.150 nan 0.000 0.442 177 I N -0.919 119.583 120.570 -0.113 0.000 2.361 177 I HA -0.240 3.929 4.170 -0.003 0.000 0.251 177 I C 2.549 178.632 176.117 -0.057 0.000 1.133 177 I CA 1.263 62.493 61.300 -0.118 0.000 1.413 177 I CB -0.154 37.709 38.000 -0.228 0.000 1.073 177 I HN 0.265 nan 8.210 nan 0.000 0.424 178 R N 0.639 121.108 120.500 -0.051 0.000 2.280 178 R HA 0.249 4.587 4.340 -0.003 0.000 0.195 178 R C 0.897 177.191 176.300 -0.010 0.000 0.935 178 R CA 0.084 56.170 56.100 -0.023 0.000 1.033 178 R CB 0.015 30.297 30.300 -0.031 0.000 0.964 178 R HN 0.193 nan 8.270 nan 0.000 0.489 179 A N 1.663 124.481 122.820 -0.002 0.000 2.540 179 A HA -0.067 4.252 4.320 -0.003 0.000 0.239 179 A C 0.571 178.169 177.584 0.023 0.000 1.061 179 A CA 0.261 52.312 52.037 0.022 0.000 0.758 179 A CB 0.290 19.327 19.000 0.060 0.000 0.991 179 A HN 0.323 nan 8.150 nan 0.000 0.502 180 E N 0.961 121.168 120.200 0.011 0.000 2.340 180 E HA 0.008 4.356 4.350 -0.003 0.000 0.198 180 E C 0.412 176.993 176.600 -0.031 0.000 0.961 180 E CA 0.012 56.408 56.400 -0.008 0.000 0.905 180 E CB 0.158 29.845 29.700 -0.021 0.000 0.884 180 E HN 0.681 nan 8.360 nan 0.000 0.491 181 K N 1.683 122.058 120.400 -0.041 0.000 2.363 181 K HA 0.055 4.374 4.320 -0.003 0.000 0.289 181 K C 0.216 176.745 176.600 -0.117 0.000 1.063 181 K CA 0.249 56.440 56.287 -0.160 0.000 0.967 181 K CB 0.344 32.680 32.500 -0.273 0.000 0.987 181 K HN -0.046 nan 8.250 nan 0.000 0.473 182 M N 4.022 123.534 119.600 -0.148 0.000 2.705 182 M HA 0.043 4.521 4.480 -0.003 0.000 0.387 182 M C -0.497 175.743 176.300 -0.099 0.000 1.204 182 M CA -0.071 55.201 55.300 -0.046 0.000 0.905 182 M CB 0.549 33.145 32.600 -0.006 0.000 1.394 182 M HN 0.557 nan 8.290 nan 0.000 0.515 183 D N -1.075 119.160 120.400 -0.276 0.000 2.670 183 D HA 0.081 4.719 4.640 -0.003 0.000 0.255 183 D C -0.419 175.737 176.300 -0.239 0.000 1.286 183 D CA -0.290 53.578 54.000 -0.219 0.000 0.830 183 D CB -0.432 40.239 40.800 -0.215 0.000 1.065 183 D HN 0.110 nan 8.370 nan 0.000 0.486 184 W N 1.276 122.527 121.300 -0.083 0.000 2.158 184 W HA 0.229 4.887 4.660 -0.004 0.000 0.339 184 W C 1.023 177.405 176.519 -0.228 0.000 1.294 184 W CA -0.632 56.631 57.345 -0.138 0.000 1.231 184 W CB 0.364 29.761 29.460 -0.105 0.000 1.143 184 W HN -0.203 nan 8.180 nan 0.000 0.571 185 N N 1.438 120.029 118.700 -0.182 0.000 2.483 185 N HA 0.102 4.840 4.740 -0.003 0.000 0.264 185 N C -0.766 174.477 175.510 -0.444 0.000 1.197 185 N CA 0.048 52.768 53.050 -0.549 0.000 0.927 185 N CB 0.943 38.494 38.487 -1.561 0.000 1.065 185 N HN 0.062 nan 8.380 nan 0.000 0.461 186 V N 1.146 120.979 119.914 -0.134 0.000 2.435 186 V HA 0.734 4.852 4.120 -0.003 0.000 0.290 186 V C 0.267 176.451 176.094 0.150 0.000 1.030 186 V CA -0.738 61.561 62.300 -0.002 0.000 0.881 186 V CB 1.193 33.039 31.823 0.038 0.000 0.983 186 V HN 0.793 nan 8.190 nan 0.000 0.445 187 A N 4.054 126.924 122.820 0.083 0.000 2.527 187 A HA 0.914 5.233 4.320 -0.003 0.000 0.293 187 A C -1.144 176.567 177.584 0.212 0.000 1.117 187 A CA -0.636 51.500 52.037 0.164 0.000 0.723 187 A CB 2.074 21.119 19.000 0.074 0.000 1.313 187 A HN 0.574 nan 8.150 nan 0.000 0.411 188 V N 0.716 120.795 119.914 0.274 0.000 2.483 188 V HA 0.665 4.783 4.120 -0.003 0.000 0.295 188 V C 0.805 177.111 176.094 0.352 0.000 1.035 188 V CA 0.117 62.598 62.300 0.301 0.000 0.896 188 V CB 1.685 33.668 31.823 0.267 0.000 0.986 188 V HN 1.215 nan 8.190 nan 0.000 0.447 189 G N 3.147 112.133 108.800 0.311 0.000 2.400 189 G HA2 0.621 4.579 3.960 -0.003 0.000 0.333 189 G HA3 0.621 4.579 3.960 -0.003 0.000 0.333 189 G C -1.290 173.704 174.900 0.157 0.000 1.143 189 G CA -0.430 44.799 45.100 0.214 0.000 0.914 189 G HN 0.563 nan 8.290 nan 0.000 0.480 190 V N 1.166 121.195 119.914 0.191 0.000 2.482 190 V HA 0.892 5.010 4.120 -0.003 0.000 0.295 190 V C 0.525 176.778 176.094 0.265 0.000 1.026 190 V CA 0.533 62.999 62.300 0.276 0.000 0.856 190 V CB 0.759 32.733 31.823 0.251 0.000 1.001 190 V HN 1.801 nan 8.190 nan 0.000 0.424 191 G N 2.967 111.980 108.800 0.355 0.000 2.459 191 G HA2 0.562 4.520 3.960 -0.003 0.000 0.685 191 G HA3 0.562 4.520 3.960 -0.003 0.000 0.685 191 G C -0.093 174.848 174.900 0.070 0.000 1.303 191 G CA -0.105 45.202 45.100 0.345 0.000 0.907 191 G HN 2.346 nan 8.290 nan 0.000 0.632 192 G N -1.436 107.370 108.800 0.009 0.000 2.612 192 G HA2 0.532 4.490 3.960 -0.003 0.000 0.686 192 G HA3 0.532 4.490 3.960 -0.003 0.000 0.686 192 G C 0.291 175.127 174.900 -0.106 0.000 1.274 192 G CA 0.471 45.539 45.100 -0.053 0.000 0.849 192 G HN 2.732 nan 8.290 nan 0.000 0.595 193 T N -1.828 112.681 114.554 -0.075 0.000 2.788 193 T HA 0.491 4.840 4.350 -0.003 0.000 0.280 193 T C 1.865 176.516 174.700 -0.082 0.000 0.984 193 T CA 0.764 62.846 62.100 -0.031 0.000 0.972 193 T CB 0.787 69.658 68.868 0.005 0.000 1.039 193 T HN 1.598 nan 8.240 nan 0.000 0.530 194 H N -0.565 118.397 119.070 -0.180 0.000 2.492 194 H HA -0.149 4.405 4.556 -0.003 0.000 0.296 194 H C 0.554 175.676 175.328 -0.343 0.000 1.095 194 H CA 1.438 57.309 56.048 -0.295 0.000 1.281 194 H CB -0.675 28.843 29.762 -0.408 0.000 1.374 194 H HN 0.651 nan 8.280 nan 0.000 0.545 195 Y N 0.960 120.889 120.300 -0.618 0.000 2.493 195 Y HA 0.516 5.064 4.550 -0.003 0.000 0.275 195 Y C 1.287 176.985 175.900 -0.336 0.000 1.183 195 Y CA -0.763 57.042 58.100 -0.491 0.000 1.258 195 Y CB -0.394 37.742 38.460 -0.539 0.000 1.108 195 Y HN 0.401 nan 8.280 nan 0.000 0.521 196 A N 0.978 123.705 122.820 -0.154 0.000 1.949 196 A HA -0.234 4.084 4.320 -0.003 0.000 0.255 196 A C -1.755 175.743 177.584 -0.143 0.000 1.286 196 A CA 0.272 52.208 52.037 -0.167 0.000 0.755 196 A CB -0.917 17.940 19.000 -0.238 0.000 1.161 196 A HN 0.325 nan 8.150 nan 0.000 0.308 197 P HA -0.198 nan 4.420 nan 0.000 0.214 197 P C 1.783 179.049 177.300 -0.055 0.000 1.163 197 P CA 1.316 64.371 63.100 -0.075 0.000 0.883 197 P CB 0.051 31.721 31.700 -0.050 0.000 0.788 198 R N -0.236 120.233 120.500 -0.051 0.000 2.070 198 R HA -0.126 4.212 4.340 -0.003 0.000 0.233 198 R C 2.301 178.589 176.300 -0.020 0.000 1.137 198 R CA 1.594 57.681 56.100 -0.022 0.000 0.945 198 R CB -1.470 28.822 30.300 -0.014 0.000 0.845 198 R HN 0.314 nan 8.270 nan 0.000 0.430 199 Q N -0.191 119.532 119.800 -0.129 0.000 2.135 199 Q HA -0.079 4.259 4.340 -0.003 0.000 0.204 199 Q C 2.074 178.053 176.000 -0.034 0.000 0.981 199 Q CA 1.998 57.648 55.803 -0.255 0.000 0.856 199 Q CB -0.430 27.807 28.738 -0.834 0.000 0.902 199 Q HN 0.305 nan 8.270 nan 0.000 0.425 200 T N 0.752 115.278 114.554 -0.046 0.000 2.746 200 T HA -0.152 4.197 4.350 -0.003 0.000 0.267 200 T C 1.381 176.163 174.700 0.136 0.000 1.039 200 T CA 1.501 63.631 62.100 0.050 0.000 1.142 200 T CB -0.171 68.653 68.868 -0.073 0.000 0.866 200 T HN 0.389 nan 8.240 nan 0.000 0.444 201 E N 0.594 120.843 120.200 0.082 0.000 2.106 201 E HA -0.028 4.320 4.350 -0.003 0.000 0.192 201 E C 2.154 178.820 176.600 0.111 0.000 0.984 201 E CA 0.818 57.271 56.400 0.088 0.000 0.806 201 E CB -0.255 29.479 29.700 0.056 0.000 0.750 201 E HN 0.465 nan 8.360 nan 0.000 0.458 202 I N 0.704 121.361 120.570 0.145 0.000 2.315 202 I HA -0.248 3.920 4.170 -0.003 0.000 0.248 202 I C 2.370 178.593 176.117 0.177 0.000 1.117 202 I CA 0.722 62.127 61.300 0.175 0.000 1.404 202 I CB -0.119 38.042 38.000 0.267 0.000 1.071 202 I HN 0.181 nan 8.210 nan 0.000 0.419 203 M N -0.067 119.673 119.600 0.234 0.000 2.175 203 M HA -0.144 4.335 4.480 -0.003 0.000 0.264 203 M C 2.306 178.621 176.300 0.024 0.000 1.063 203 M CA 1.780 57.174 55.300 0.157 0.000 1.119 203 M CB -0.795 31.965 32.600 0.267 0.000 1.377 203 M HN 0.262 nan 8.290 nan 0.000 0.415 204 L N -0.744 120.522 121.223 0.072 0.000 2.341 204 L HA -0.061 4.278 4.340 -0.003 0.000 0.214 204 L C 1.930 178.798 176.870 -0.002 0.000 1.115 204 L CA 1.301 56.146 54.840 0.008 0.000 0.820 204 L CB -0.358 41.745 42.059 0.072 0.000 0.944 204 L HN 0.403 nan 8.230 nan 0.000 0.452 205 T N -5.642 108.932 114.554 0.033 0.000 3.058 205 T HA 0.145 4.493 4.350 -0.003 0.000 0.278 205 T C 0.585 175.331 174.700 0.077 0.000 0.974 205 T CA 0.238 62.365 62.100 0.046 0.000 0.893 205 T CB 0.046 68.948 68.868 0.057 0.000 1.138 205 T HN 0.202 nan 8.240 nan 0.000 0.529 206 T N -0.670 113.935 114.554 0.086 0.000 2.807 206 T HA 0.508 4.856 4.350 -0.003 0.000 0.277 206 T C 0.979 175.783 174.700 0.174 0.000 1.006 206 T CA 0.161 62.362 62.100 0.169 0.000 1.006 206 T CB 1.331 70.328 68.868 0.216 0.000 1.274 206 T HN 0.083 nan 8.240 nan 0.000 0.569 207 T N -1.450 113.297 114.554 0.321 0.000 3.235 207 T HA 0.353 4.701 4.350 -0.003 0.000 0.251 207 T C -0.274 174.562 174.700 0.227 0.000 1.060 207 T CA -0.453 61.901 62.100 0.424 0.000 0.949 207 T CB -0.935 68.184 68.868 0.417 0.000 1.020 207 T HN 0.421 nan 8.240 nan 0.000 0.564 208 F N 1.292 121.209 119.950 -0.055 0.000 2.425 208 F HA 0.654 5.179 4.527 -0.003 0.000 0.331 208 F C 0.702 176.317 175.800 -0.309 0.000 1.085 208 F CA -0.486 57.371 58.000 -0.239 0.000 1.028 208 F CB 2.212 40.945 39.000 -0.445 0.000 1.177 208 F HN -0.002 nan 8.300 nan 0.000 0.487 209 T N 2.439 116.889 114.554 -0.174 0.000 2.864 209 T HA 0.702 5.050 4.350 -0.003 0.000 0.289 209 T C -1.426 173.075 174.700 -0.333 0.000 1.082 209 T CA -0.413 61.585 62.100 -0.170 0.000 1.009 209 T CB 0.720 69.534 68.868 -0.091 0.000 1.234 209 T HN 0.262 nan 8.240 nan 0.000 0.526 210 F N -0.304 119.681 119.950 0.058 0.000 2.593 210 F HA 0.669 5.194 4.527 -0.003 0.000 0.320 210 F C 1.104 176.903 175.800 -0.002 0.000 1.060 210 F CA -0.466 57.563 58.000 0.047 0.000 0.940 210 F CB 2.081 41.091 39.000 0.018 0.000 1.268 210 F HN 0.711 nan 8.300 nan 0.000 0.475 211 G N -0.450 108.455 108.800 0.176 0.000 2.651 211 G HA2 0.110 4.068 3.960 -0.003 0.000 0.226 211 G HA3 0.110 4.068 3.960 -0.003 0.000 0.226 211 G C -0.097 174.708 174.900 -0.159 0.000 1.542 211 G CA 0.162 45.261 45.100 -0.002 0.000 0.868 211 G HN 0.469 nan 8.290 nan 0.000 0.588 212 H N 0.193 119.273 119.070 0.018 0.000 2.567 212 H HA 0.519 5.073 4.556 -0.004 0.000 0.345 212 H C -0.711 174.402 175.328 -0.358 0.000 1.169 212 H CA -0.352 55.575 56.048 -0.202 0.000 1.227 212 H CB 1.849 31.446 29.762 -0.274 0.000 1.607 212 H HN 0.167 nan 8.280 nan 0.000 0.534 213 N N 1.248 119.652 118.700 -0.493 0.000 2.336 213 N HA 0.184 4.922 4.740 -0.003 0.000 0.290 213 N C -1.569 173.546 175.510 -0.659 0.000 1.058 213 N CA -0.382 52.379 53.050 -0.483 0.000 0.865 213 N CB 1.831 40.116 38.487 -0.337 0.000 1.581 213 N HN 0.262 nan 8.380 nan 0.000 0.480 214 F N 1.117 121.097 119.950 0.050 0.000 2.449 214 F HA 0.583 5.107 4.527 -0.004 0.000 0.342 214 F C 0.919 176.647 175.800 -0.121 0.000 1.127 214 F CA -0.920 57.079 58.000 -0.002 0.000 0.975 214 F CB 1.217 40.288 39.000 0.119 0.000 1.146 214 F HN 0.372 nan 8.300 nan 0.000 0.444 215 A N 3.182 125.866 122.820 -0.226 0.000 2.386 215 A HA 0.210 4.529 4.320 -0.003 0.000 0.246 215 A C 1.696 178.883 177.584 -0.662 0.000 1.089 215 A CA -0.315 51.441 52.037 -0.468 0.000 0.790 215 A CB 0.336 18.874 19.000 -0.770 0.000 1.042 215 A HN 0.968 nan 8.150 nan 0.000 0.497 216 K N -0.083 119.858 120.400 -0.766 0.000 2.211 216 K HA -0.220 4.098 4.320 -0.003 0.000 0.204 216 K C 1.325 177.356 176.600 -0.947 0.000 1.047 216 K CA 2.303 57.719 56.287 -1.451 0.000 0.935 216 K CB -0.468 31.556 32.500 -0.794 0.000 0.728 216 K HN 0.895 nan 8.250 nan 0.000 0.452 217 Y N 0.068 120.129 120.300 -0.398 0.000 2.639 217 Y HA 0.001 4.549 4.550 -0.003 0.000 0.297 217 Y C 1.769 177.614 175.900 -0.091 0.000 1.151 217 Y CA 1.000 58.977 58.100 -0.204 0.000 1.335 217 Y CB -1.044 37.335 38.460 -0.135 0.000 0.994 217 Y HN 0.100 nan 8.280 nan 0.000 0.548 218 T N -4.525 109.882 114.554 -0.244 0.000 3.044 218 T HA 0.046 4.394 4.350 -0.003 0.000 0.250 218 T C 1.382 176.185 174.700 0.170 0.000 1.081 218 T CA -0.107 62.002 62.100 0.014 0.000 1.040 218 T CB -0.733 68.101 68.868 -0.056 0.000 0.962 218 T HN 0.144 nan 8.240 nan 0.000 0.506 219 F N 2.932 122.884 119.950 0.003 0.000 2.063 219 F HA -0.064 4.461 4.527 -0.003 0.000 0.298 219 F C 2.206 177.988 175.800 -0.030 0.000 1.105 219 F CA 1.384 59.381 58.000 -0.006 0.000 1.215 219 F CB -1.298 37.700 39.000 -0.002 0.000 0.972 219 F HN 0.275 nan 8.300 nan 0.000 0.483 220 E N -1.445 118.837 120.200 0.137 0.000 2.265 220 E HA -0.151 4.197 4.350 -0.003 0.000 0.196 220 E C 1.815 178.296 176.600 -0.198 0.000 0.996 220 E CA 1.016 57.372 56.400 -0.074 0.000 0.832 220 E CB -0.410 29.174 29.700 -0.193 0.000 0.756 220 E HN 0.455 nan 8.360 nan 0.000 0.491 221 H N -0.904 118.206 119.070 0.067 0.000 2.622 221 H HA 0.222 4.776 4.556 -0.003 0.000 0.269 221 H C 0.250 175.592 175.328 0.023 0.000 0.977 221 H CA -0.069 56.016 56.048 0.061 0.000 1.179 221 H CB 0.384 30.173 29.762 0.046 0.000 1.458 221 H HN 0.105 nan 8.280 nan 0.000 0.531 222 L N 2.009 123.281 121.223 0.081 0.000 2.417 222 L HA 0.164 4.502 4.340 -0.003 0.000 0.268 222 L C 0.837 177.719 176.870 0.021 0.000 1.158 222 L CA -0.050 54.799 54.840 0.014 0.000 0.819 222 L CB 1.084 43.163 42.059 0.033 0.000 1.112 222 L HN 0.134 nan 8.230 nan 0.000 0.458 223 T N -1.585 112.997 114.554 0.047 0.000 2.916 223 T HA 0.544 4.893 4.350 -0.003 0.000 0.292 223 T C 0.684 175.426 174.700 0.070 0.000 1.064 223 T CA -0.229 61.891 62.100 0.033 0.000 1.011 223 T CB 1.859 70.727 68.868 -0.001 0.000 1.152 223 T HN 0.542 nan 8.240 nan 0.000 0.510 224 A N 0.473 123.316 122.820 0.038 0.000 1.933 224 A HA -0.045 4.273 4.320 -0.003 0.000 0.218 224 A C 2.150 179.766 177.584 0.053 0.000 1.175 224 A CA 2.052 54.112 52.037 0.039 0.000 0.628 224 A CB -1.074 17.938 19.000 0.020 0.000 0.814 224 A HN 0.932 nan 8.150 nan 0.000 0.444 225 E N -0.838 119.395 120.200 0.055 0.000 2.106 225 E HA -0.138 4.210 4.350 -0.003 0.000 0.192 225 E C 1.569 178.221 176.600 0.086 0.000 0.984 225 E CA 1.103 57.536 56.400 0.055 0.000 0.806 225 E CB -0.497 29.227 29.700 0.041 0.000 0.750 225 E HN 0.534 nan 8.360 nan 0.000 0.458 226 F N 0.506 120.436 119.950 -0.034 0.000 2.146 226 F HA -0.046 4.479 4.527 -0.002 0.000 0.298 226 F C 1.843 177.630 175.800 -0.021 0.000 1.096 226 F CA 1.223 59.204 58.000 -0.032 0.000 1.275 226 F CB -0.175 38.793 39.000 -0.054 0.000 1.008 226 F HN 0.037 nan 8.300 nan 0.000 0.480 227 L N -0.927 120.325 121.223 0.048 0.000 2.083 227 L HA -0.212 4.126 4.340 -0.003 0.000 0.209 227 L C 2.340 179.218 176.870 0.013 0.000 1.083 227 L CA 0.820 55.677 54.840 0.028 0.000 0.752 227 L CB -0.765 41.350 42.059 0.093 0.000 0.899 227 L HN 0.001 nan 8.230 nan 0.000 0.433 228 V N 0.180 120.099 119.914 0.008 0.000 2.407 228 V HA -0.302 3.816 4.120 -0.003 0.000 0.248 228 V C 2.587 178.670 176.094 -0.018 0.000 1.055 228 V CA 1.844 64.149 62.300 0.009 0.000 1.049 228 V CB -0.528 31.302 31.823 0.013 0.000 0.662 228 V HN 0.473 nan 8.190 nan 0.000 0.455 229 K N 0.456 120.810 120.400 -0.076 0.000 2.057 229 K HA -0.180 4.138 4.320 -0.003 0.000 0.207 229 K C 2.156 178.693 176.600 -0.105 0.000 1.049 229 K CA 1.654 57.878 56.287 -0.105 0.000 0.931 229 K CB -0.282 32.108 32.500 -0.184 0.000 0.714 229 K HN 0.412 nan 8.250 nan 0.000 0.440 230 A N 0.916 123.643 122.820 -0.155 0.000 1.877 230 A HA -0.094 4.224 4.320 -0.003 0.000 0.216 230 A C 2.286 179.944 177.584 0.125 0.000 1.186 230 A CA 1.549 53.588 52.037 0.003 0.000 0.620 230 A CB -0.677 18.417 19.000 0.158 0.000 0.822 230 A HN 0.175 nan 8.150 nan 0.000 0.443 231 V N 0.245 120.220 119.914 0.101 0.000 2.295 231 V HA -0.296 3.822 4.120 -0.003 0.000 0.246 231 V C 2.500 178.639 176.094 0.075 0.000 1.049 231 V CA 2.484 64.846 62.300 0.104 0.000 1.024 231 V CB -0.659 31.214 31.823 0.083 0.000 0.648 231 V HN 0.568 nan 8.190 nan 0.000 0.447 232 K N -0.585 119.844 120.400 0.049 0.000 2.097 232 K HA -0.168 4.151 4.320 -0.003 0.000 0.206 232 K C 2.063 178.696 176.600 0.054 0.000 1.049 232 K CA 1.271 57.581 56.287 0.039 0.000 0.933 232 K CB -0.347 32.167 32.500 0.024 0.000 0.717 232 K HN 0.237 nan 8.250 nan 0.000 0.442 233 L N 1.011 122.276 121.223 0.070 0.000 2.093 233 L HA -0.114 4.225 4.340 -0.003 0.000 0.208 233 L C 1.825 178.765 176.870 0.117 0.000 1.085 233 L CA 1.741 56.640 54.840 0.098 0.000 0.755 233 L CB -0.264 41.869 42.059 0.125 0.000 0.904 233 L HN -0.027 nan 8.230 nan 0.000 0.435 234 S N -0.723 115.058 115.700 0.135 0.000 2.522 234 S HA -0.033 4.435 4.470 -0.003 0.000 0.227 234 S C 0.513 175.160 174.600 0.078 0.000 0.986 234 S CA 0.485 58.752 58.200 0.112 0.000 0.929 234 S CB -0.288 62.994 63.200 0.138 0.000 0.769 234 S HN 0.541 nan 8.310 nan 0.000 0.529 235 E N -0.160 120.080 120.200 0.066 0.000 2.637 235 E HA -0.199 4.149 4.350 -0.003 0.000 0.265 235 E C 0.031 176.655 176.600 0.039 0.000 1.073 235 E CA 0.203 56.629 56.400 0.043 0.000 0.778 235 E CB -1.842 27.880 29.700 0.037 0.000 1.362 235 E HN 0.564 nan 8.360 nan 0.000 0.413 236 A N 0.779 123.633 122.820 0.057 0.000 2.340 236 A HA 0.290 4.608 4.320 -0.003 0.000 0.268 236 A C 0.987 178.577 177.584 0.011 0.000 1.100 236 A CA -0.219 51.859 52.037 0.068 0.000 0.803 236 A CB 0.527 19.599 19.000 0.120 0.000 1.043 236 A HN 0.166 nan 8.150 nan 0.000 0.488 237 E N -0.089 120.091 120.200 -0.035 0.000 2.526 237 E HA 0.201 4.550 4.350 -0.003 0.000 0.208 237 E C -1.269 175.019 176.600 -0.519 0.000 0.997 237 E CA 0.514 56.736 56.400 -0.295 0.000 0.961 237 E CB 0.288 29.721 29.700 -0.445 0.000 1.030 237 E HN 0.642 nan 8.360 nan 0.000 0.483 238 Y N -0.918 119.439 120.300 0.094 0.000 2.638 238 Y HA 0.488 5.037 4.550 -0.001 0.000 0.335 238 Y C -0.277 175.685 175.900 0.103 0.000 1.155 238 Y CA -0.893 57.274 58.100 0.112 0.000 1.046 238 Y CB 1.622 40.198 38.460 0.194 0.000 1.303 238 Y HN -0.253 nan 8.280 nan 0.000 0.460 239 I N 3.255 123.984 120.570 0.266 0.000 2.447 239 I HA 0.445 4.613 4.170 -0.003 0.000 0.287 239 I C -1.051 175.154 176.117 0.147 0.000 1.023 239 I CA -0.503 60.916 61.300 0.198 0.000 1.083 239 I CB 1.543 39.638 38.000 0.157 0.000 1.245 239 I HN 0.395 nan 8.210 nan 0.000 0.434 240 I N 6.951 127.607 120.570 0.144 0.000 2.377 240 I HA 0.458 4.626 4.170 -0.003 0.000 0.293 240 I C -0.141 176.042 176.117 0.110 0.000 0.987 240 I CA -0.735 60.607 61.300 0.070 0.000 1.185 240 I CB 1.654 39.685 38.000 0.051 0.000 1.341 240 I HN 0.450 nan 8.210 nan 0.000 0.455 241 I N 1.579 122.188 120.570 0.064 0.000 2.562 241 I HA 0.484 4.652 4.170 -0.003 0.000 0.301 241 I C -0.493 175.658 176.117 0.055 0.000 1.003 241 I CA -0.676 60.665 61.300 0.068 0.000 1.127 241 I CB 1.906 39.933 38.000 0.044 0.000 1.304 241 I HN 0.416 nan 8.210 nan 0.000 0.446 242 D N 5.963 126.406 120.400 0.072 0.000 2.468 242 D HA -0.003 4.635 4.640 -0.003 0.000 0.218 242 D C 1.287 177.625 176.300 0.063 0.000 1.155 242 D CA -0.191 53.844 54.000 0.058 0.000 0.924 242 D CB 0.794 41.633 40.800 0.064 0.000 1.029 242 D HN 0.729 nan 8.370 nan 0.000 0.515 243 E N 3.221 123.446 120.200 0.042 0.000 2.339 243 E HA -0.274 4.075 4.350 -0.003 0.000 0.201 243 E C 1.046 177.671 176.600 0.042 0.000 1.015 243 E CA 0.986 57.407 56.400 0.036 0.000 0.841 243 E CB -0.073 29.642 29.700 0.025 0.000 0.754 243 E HN 0.451 nan 8.360 nan 0.000 0.508 244 K N 0.280 120.709 120.400 0.048 0.000 2.367 244 K HA 0.082 4.401 4.320 -0.003 0.000 0.194 244 K C 1.880 178.523 176.600 0.072 0.000 1.027 244 K CA 0.593 56.909 56.287 0.048 0.000 1.075 244 K CB 0.284 32.805 32.500 0.035 0.000 0.845 244 K HN 0.047 nan 8.250 nan 0.000 0.529 245 S N -0.051 115.712 115.700 0.105 0.000 2.566 245 S HA 0.060 4.528 4.470 -0.003 0.000 0.234 245 S C 0.485 175.271 174.600 0.311 0.000 1.075 245 S CA 0.093 58.398 58.200 0.174 0.000 0.926 245 S CB 0.115 63.413 63.200 0.163 0.000 0.811 245 S HN 0.187 nan 8.310 nan 0.000 0.518 246 V N 3.673 123.718 119.914 0.219 0.000 2.740 246 V HA 0.472 4.591 4.120 -0.003 0.000 0.303 246 V C -0.286 175.801 176.094 -0.012 0.000 1.054 246 V CA -0.853 61.461 62.300 0.022 0.000 1.106 246 V CB 0.116 31.875 31.823 -0.106 0.000 0.957 246 V HN 0.627 nan 8.190 nan 0.000 0.486 247 N N 2.798 121.435 118.700 -0.105 0.000 2.502 247 N HA 0.411 5.150 4.740 -0.003 0.000 0.280 247 N C 0.947 176.402 175.510 -0.091 0.000 1.223 247 N CA -0.320 52.704 53.050 -0.043 0.000 0.966 247 N CB 1.064 39.557 38.487 0.010 0.000 1.203 247 N HN 0.703 nan 8.380 nan 0.000 0.565 248 S N -1.488 114.182 115.700 -0.049 0.000 2.419 248 S HA -0.158 4.310 4.470 -0.003 0.000 0.233 248 S C 1.769 176.328 174.600 -0.067 0.000 1.016 248 S CA 0.694 58.864 58.200 -0.049 0.000 0.974 248 S CB -0.955 62.230 63.200 -0.025 0.000 0.786 248 S HN 0.736 nan 8.310 nan 0.000 0.492 249 A N 1.405 124.181 122.820 -0.074 0.000 1.873 249 A HA 0.062 4.380 4.320 -0.003 0.000 0.215 249 A C 2.406 179.916 177.584 -0.124 0.000 1.186 249 A CA 1.500 53.492 52.037 -0.077 0.000 0.616 249 A CB -1.175 17.793 19.000 -0.054 0.000 0.823 249 A HN 0.490 nan 8.150 nan 0.000 0.442 250 V N 0.135 119.910 119.914 -0.231 0.000 2.548 250 V HA -0.168 3.950 4.120 -0.003 0.000 0.249 250 V C 2.196 178.155 176.094 -0.225 0.000 1.055 250 V CA 2.267 64.368 62.300 -0.333 0.000 1.065 250 V CB -0.572 30.741 31.823 -0.850 0.000 0.681 250 V HN 0.567 nan 8.190 nan 0.000 0.462 251 K N -0.079 120.214 120.400 -0.178 0.000 2.209 251 K HA -0.214 4.105 4.320 -0.003 0.000 0.204 251 K C 2.184 178.748 176.600 -0.060 0.000 1.048 251 K CA 1.535 57.762 56.287 -0.100 0.000 0.940 251 K CB -0.167 32.291 32.500 -0.070 0.000 0.729 251 K HN 0.453 nan 8.250 nan 0.000 0.451 252 K N 1.849 122.212 120.400 -0.061 0.000 2.025 252 K HA -0.134 4.185 4.320 -0.003 0.000 0.207 252 K C 2.201 178.784 176.600 -0.028 0.000 1.049 252 K CA 1.370 57.635 56.287 -0.037 0.000 0.933 252 K CB -0.124 32.355 32.500 -0.035 0.000 0.714 252 K HN 0.228 nan 8.250 nan 0.000 0.438 253 I N -1.843 118.704 120.570 -0.039 0.000 2.546 253 I HA -0.129 4.039 4.170 -0.003 0.000 0.255 253 I C 1.831 177.946 176.117 -0.003 0.000 1.163 253 I CA 0.694 61.982 61.300 -0.019 0.000 1.457 253 I CB -0.261 37.727 38.000 -0.021 0.000 1.092 253 I HN -0.119 nan 8.210 nan 0.000 0.434 254 V N 2.594 122.500 119.914 -0.014 0.000 2.295 254 V HA -0.277 3.841 4.120 -0.003 0.000 0.246 254 V C 2.300 178.408 176.094 0.024 0.000 1.049 254 V CA 2.660 64.969 62.300 0.015 0.000 1.024 254 V CB -1.120 30.706 31.823 0.005 0.000 0.648 254 V HN 0.532 nan 8.190 nan 0.000 0.447 255 N N -0.541 118.166 118.700 0.010 0.000 2.166 255 N HA -0.193 4.545 4.740 -0.003 0.000 0.186 255 N C 1.800 177.319 175.510 0.016 0.000 1.019 255 N CA 1.293 54.352 53.050 0.016 0.000 0.856 255 N CB -0.075 38.417 38.487 0.008 0.000 0.993 255 N HN 0.599 nan 8.380 nan 0.000 0.426 256 E N 0.964 121.170 120.200 0.011 0.000 2.031 256 E HA -0.176 4.173 4.350 -0.003 0.000 0.193 256 E C 2.151 178.762 176.600 0.018 0.000 0.994 256 E CA 1.093 57.500 56.400 0.011 0.000 0.800 256 E CB -0.108 29.596 29.700 0.007 0.000 0.752 256 E HN 0.372 nan 8.360 nan 0.000 0.447 257 A N 1.541 124.376 122.820 0.026 0.000 1.902 257 A HA -0.143 4.175 4.320 -0.003 0.000 0.217 257 A C 2.407 180.011 177.584 0.035 0.000 1.181 257 A CA 1.778 53.836 52.037 0.034 0.000 0.623 257 A CB -0.701 18.330 19.000 0.051 0.000 0.818 257 A HN 0.299 nan 8.150 nan 0.000 0.443 258 A N -0.086 122.757 122.820 0.038 0.000 1.908 258 A HA -0.205 4.114 4.320 -0.003 0.000 0.218 258 A C 1.933 179.530 177.584 0.023 0.000 1.181 258 A CA 1.731 53.790 52.037 0.037 0.000 0.627 258 A CB -0.573 18.454 19.000 0.045 0.000 0.818 258 A HN 0.659 nan 8.150 nan 0.000 0.445 259 E N -0.407 119.805 120.200 0.020 0.000 2.051 259 E HA -0.123 4.225 4.350 -0.003 0.000 0.192 259 E C 1.999 178.605 176.600 0.010 0.000 0.991 259 E CA 1.351 57.760 56.400 0.014 0.000 0.799 259 E CB -0.332 29.376 29.700 0.012 0.000 0.748 259 E HN 0.395 nan 8.360 nan 0.000 0.449 260 V N 1.247 121.169 119.914 0.012 0.000 2.407 260 V HA -0.217 3.901 4.120 -0.003 0.000 0.248 260 V C 2.166 178.264 176.094 0.008 0.000 1.055 260 V CA 1.849 64.154 62.300 0.010 0.000 1.049 260 V CB -0.486 31.344 31.823 0.012 0.000 0.662 260 V HN 0.308 nan 8.190 nan 0.000 0.455 261 A N -0.764 122.062 122.820 0.010 0.000 2.178 261 A HA 0.418 4.736 4.320 -0.003 0.000 0.211 261 A C 1.863 179.444 177.584 -0.005 0.000 1.157 261 A CA 0.887 52.928 52.037 0.006 0.000 0.780 261 A CB -0.309 18.700 19.000 0.015 0.000 0.828 261 A HN 1.253 nan 8.150 nan 0.000 0.476 262 G N -0.458 108.339 108.800 -0.005 0.000 2.225 262 G HA2 -0.058 3.900 3.960 -0.003 0.000 0.264 262 G HA3 -0.058 3.900 3.960 -0.003 0.000 0.264 262 G C 0.196 175.074 174.900 -0.037 0.000 1.060 262 G CA 0.609 45.699 45.100 -0.016 0.000 0.833 262 G HN 1.730 nan 8.290 nan 0.000 0.498 263 V N -3.486 116.410 119.914 -0.030 0.000 3.019 263 V HA 0.913 5.031 4.120 -0.003 0.000 0.317 263 V C 0.163 176.244 176.094 -0.022 0.000 1.094 263 V CA -0.981 61.279 62.300 -0.068 0.000 1.000 263 V CB 2.125 33.918 31.823 -0.050 0.000 1.060 263 V HN 0.497 nan 8.190 nan 0.000 0.443 264 E N 1.023 121.205 120.200 -0.029 0.000 2.216 264 E HA 0.583 4.932 4.350 -0.003 0.000 0.279 264 E C -1.335 175.388 176.600 0.204 0.000 0.997 264 E CA -0.727 55.739 56.400 0.111 0.000 0.817 264 E CB 2.008 31.823 29.700 0.193 0.000 1.096 264 E HN 0.684 nan 8.360 nan 0.000 0.393 265 V N 5.908 125.910 119.914 0.147 0.000 2.407 265 V HA 0.335 4.453 4.120 -0.003 0.000 0.278 265 V C 0.021 176.179 176.094 0.106 0.000 1.037 265 V CA -0.438 61.935 62.300 0.122 0.000 0.900 265 V CB 0.864 32.733 31.823 0.078 0.000 0.983 265 V HN 0.619 nan 8.190 nan 0.000 0.459 266 L N 4.781 126.040 121.223 0.060 0.000 2.381 266 L HA 0.563 4.902 4.340 -0.003 0.000 0.268 266 L C -0.067 176.786 176.870 -0.029 0.000 0.997 266 L CA -0.836 54.002 54.840 -0.004 0.000 0.818 266 L CB 2.374 44.357 42.059 -0.126 0.000 1.310 266 L HN 0.516 nan 8.230 nan 0.000 0.416 267 K N 0.534 120.928 120.400 -0.011 0.000 2.270 267 K HA 0.122 4.440 4.320 -0.003 0.000 0.276 267 K C 1.079 177.660 176.600 -0.031 0.000 1.023 267 K CA -0.028 56.255 56.287 -0.006 0.000 0.955 267 K CB 1.524 34.032 32.500 0.012 0.000 0.975 267 K HN 0.754 nan 8.250 nan 0.000 0.471 268 S N 2.549 118.238 115.700 -0.018 0.000 2.387 268 S HA -0.247 4.221 4.470 -0.003 0.000 0.230 268 S C 1.860 176.454 174.600 -0.010 0.000 1.035 268 S CA 1.386 59.573 58.200 -0.022 0.000 1.014 268 S CB -0.084 63.122 63.200 0.010 0.000 0.836 268 S HN 0.694 nan 8.310 nan 0.000 0.466 269 K N 1.466 121.870 120.400 0.007 0.000 2.097 269 K HA -0.077 4.242 4.320 -0.003 0.000 0.205 269 K C 2.381 178.999 176.600 0.030 0.000 1.050 269 K CA 1.395 57.694 56.287 0.020 0.000 0.938 269 K CB -0.227 32.286 32.500 0.021 0.000 0.718 269 K HN 0.490 nan 8.250 nan 0.000 0.442 270 K N 0.336 120.753 120.400 0.029 0.000 2.097 270 K HA -0.087 4.231 4.320 -0.003 0.000 0.205 270 K C 1.836 178.509 176.600 0.121 0.000 1.050 270 K CA 1.146 57.471 56.287 0.062 0.000 0.938 270 K CB 0.114 32.651 32.500 0.063 0.000 0.718 270 K HN -0.009 nan 8.250 nan 0.000 0.442 271 V N 1.752 121.688 119.914 0.037 0.000 2.295 271 V HA -0.246 3.872 4.120 -0.003 0.000 0.246 271 V C 2.056 178.241 176.094 0.152 0.000 1.049 271 V CA 1.901 64.205 62.300 0.006 0.000 1.024 271 V CB -0.396 31.174 31.823 -0.422 0.000 0.648 271 V HN 0.344 nan 8.190 nan 0.000 0.447 272 K N -0.018 120.424 120.400 0.070 0.000 2.147 272 K HA -0.217 4.101 4.320 -0.003 0.000 0.205 272 K C 2.236 178.895 176.600 0.099 0.000 1.049 272 K CA 1.500 57.839 56.287 0.086 0.000 0.936 272 K CB -0.139 32.394 32.500 0.054 0.000 0.722 272 K HN 0.414 nan 8.250 nan 0.000 0.446 273 K N 0.750 121.204 120.400 0.090 0.000 2.099 273 K HA -0.085 4.233 4.320 -0.003 0.000 0.203 273 K C 0.806 177.426 176.600 0.033 0.000 1.047 273 K CA 1.300 57.621 56.287 0.057 0.000 0.963 273 K CB 0.332 32.855 32.500 0.037 0.000 0.759 273 K HN -0.022 nan 8.250 nan 0.000 0.451 274 D N -0.407 120.013 120.400 0.033 0.000 2.339 274 D HA 0.019 4.658 4.640 -0.003 0.000 0.217 274 D C -0.098 175.936 176.300 -0.443 0.000 1.050 274 D CA 0.461 54.339 54.000 -0.203 0.000 0.856 274 D CB 0.329 40.935 40.800 -0.322 0.000 0.922 274 D HN 0.181 nan 8.370 nan 0.000 0.518 275 F N 0.687 120.674 119.950 0.062 0.000 2.841 275 F HA 0.274 4.799 4.527 -0.003 0.000 0.358 275 F C 0.748 176.613 175.800 0.108 0.000 1.261 275 F CA -0.747 57.320 58.000 0.112 0.000 1.233 275 F CB 0.446 39.574 39.000 0.213 0.000 1.008 275 F HN -0.466 nan 8.300 nan 0.000 0.507 276 R N 0.908 121.513 120.500 0.174 0.000 2.738 276 R HA 0.383 4.721 4.340 -0.003 0.000 0.268 276 R C -0.378 176.003 176.300 0.136 0.000 1.062 276 R CA -0.311 55.871 56.100 0.136 0.000 1.158 276 R CB 0.787 31.135 30.300 0.080 0.000 1.046 276 R HN 0.223 nan 8.270 nan 0.000 0.493 277 L N 3.158 124.455 121.223 0.123 0.000 2.257 277 L HA 0.377 4.716 4.340 -0.003 0.000 0.290 277 L C -0.165 176.754 176.870 0.081 0.000 1.044 277 L CA -0.453 54.462 54.840 0.125 0.000 0.810 277 L CB 1.049 43.179 42.059 0.118 0.000 1.193 277 L HN 0.462 nan 8.230 nan 0.000 0.425 278 V N 0.000 119.954 119.914 0.067 0.000 2.409 278 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 278 V CA 0.000 62.331 62.300 0.051 0.000 1.235 278 V CB 0.000 31.844 31.823 0.036 0.000 1.184 278 V HN 0.000 nan 8.190 nan 0.000 0.556