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 2eu8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNLVLMGLPG AGKGTQGERI VEDYGIPHIS TGDMFRAAMK EETPLGLEAK DATA SEQUENCE SYIDKGELVP DEVTIGIVKE RLGKDDCERG FLLDGFPRTV AQAEALEEIL DATA SEQUENCE EEYGKPIDYV INIEVDKDVL MERLTGRRIC SVCGTTYHLV FNPPKTPGIC DATA SEQUENCE DKDGGELYQR ADDNEETVSK RLEVNMKQTQ PLLDFYSEKG YLANVNGQRD DATA SEQUENCE IQDVYADVKD LLGGLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.044 176.300 -0.427 0.000 1.140 1 M CA 0.000 55.143 55.300 -0.262 0.000 0.988 1 M CB 0.000 32.449 32.600 -0.252 0.000 1.302 2 N N 5.251 123.640 118.700 -0.518 0.000 2.485 2 N HA 0.650 5.391 4.740 0.001 0.000 0.243 2 N C -1.377 173.785 175.510 -0.580 0.000 0.987 2 N CA -0.487 51.982 53.050 -0.968 0.000 0.940 2 N CB 1.311 39.351 38.487 -0.745 0.000 1.122 2 N HN 0.433 nan 8.380 nan 0.000 0.509 3 L N 1.542 122.469 121.223 -0.493 0.000 2.341 3 L HA 0.712 5.052 4.340 0.001 0.000 0.267 3 L C -0.560 176.329 176.870 0.030 0.000 1.009 3 L CA -1.234 53.512 54.840 -0.155 0.000 0.819 3 L CB 2.078 44.063 42.059 -0.123 0.000 1.323 3 L HN 0.127 nan 8.230 nan 0.000 0.425 4 V N 2.746 122.683 119.914 0.039 0.000 2.588 4 V HA 0.441 4.561 4.120 0.001 0.000 0.304 4 V C -0.757 175.364 176.094 0.044 0.000 1.042 4 V CA -0.475 61.875 62.300 0.082 0.000 0.877 4 V CB 2.247 34.089 31.823 0.031 0.000 0.996 4 V HN 0.359 nan 8.190 nan 0.000 0.425 5 L N 6.248 127.514 121.223 0.073 0.000 2.296 5 L HA 0.753 5.093 4.340 0.001 0.000 0.286 5 L C -0.172 176.743 176.870 0.075 0.000 1.023 5 L CA 0.008 54.883 54.840 0.058 0.000 0.812 5 L CB 1.480 43.573 42.059 0.057 0.000 1.223 5 L HN 0.807 nan 8.230 nan 0.000 0.421 6 M N 1.925 121.562 119.600 0.061 0.000 2.619 6 M HA 1.023 5.503 4.480 0.001 0.000 0.297 6 M C -0.367 175.970 176.300 0.062 0.000 1.229 6 M CA -0.473 54.869 55.300 0.071 0.000 0.860 6 M CB 2.703 35.349 32.600 0.077 0.000 1.741 6 M HN 0.534 nan 8.290 nan 0.000 0.462 7 G N 1.342 110.180 108.800 0.063 0.000 2.361 7 G HA2 0.395 4.356 3.960 0.001 0.000 0.299 7 G HA3 0.395 4.356 3.960 0.001 0.000 0.299 7 G C -1.759 173.174 174.900 0.054 0.000 1.544 7 G CA -1.204 43.928 45.100 0.053 0.000 0.860 7 G HN 0.905 nan 8.290 nan 0.000 0.610 8 L N 0.781 122.032 121.223 0.047 0.000 2.473 8 L HA 0.257 4.597 4.340 0.001 0.000 0.268 8 L C -1.705 175.198 176.870 0.054 0.000 1.215 8 L CA -1.337 53.532 54.840 0.047 0.000 0.823 8 L CB 0.549 42.632 42.059 0.040 0.000 1.099 8 L HN 0.238 nan 8.230 nan 0.000 0.483 9 P HA -0.037 nan 4.420 nan 0.000 0.258 9 P C 0.597 177.936 177.300 0.065 0.000 1.172 9 P CA 1.168 64.306 63.100 0.064 0.000 0.762 9 P CB 0.383 32.120 31.700 0.062 0.000 0.764 10 G N 3.353 112.195 108.800 0.069 0.000 2.176 10 G HA2 -0.328 3.632 3.960 0.001 0.000 0.253 10 G HA3 -0.328 3.632 3.960 0.001 0.000 0.253 10 G C 1.142 176.079 174.900 0.062 0.000 0.979 10 G CA 0.300 45.445 45.100 0.075 0.000 0.641 10 G HN 0.659 nan 8.290 nan 0.000 0.530 11 A N -0.165 122.685 122.820 0.050 0.000 2.070 11 A HA 0.466 4.786 4.320 0.001 0.000 0.220 11 A C 2.537 180.138 177.584 0.029 0.000 1.159 11 A CA 2.386 54.443 52.037 0.033 0.000 0.656 11 A CB -0.391 18.629 19.000 0.033 0.000 0.800 11 A HN 2.534 nan 8.150 nan 0.000 0.453 12 G N -1.394 107.432 108.800 0.043 0.000 2.157 12 G HA2 -0.143 3.817 3.960 0.001 0.000 0.118 12 G HA3 -0.143 3.817 3.960 0.001 0.000 0.118 12 G C 0.643 175.572 174.900 0.050 0.000 1.032 12 G CA 0.398 45.522 45.100 0.040 0.000 0.697 12 G HN 0.397 nan 8.290 nan 0.000 0.495 13 K N 0.044 120.484 120.400 0.067 0.000 2.026 13 K HA -0.032 4.288 4.320 0.001 0.000 0.208 13 K C 2.718 179.385 176.600 0.111 0.000 1.048 13 K CA 1.471 57.809 56.287 0.085 0.000 0.929 13 K CB -0.249 32.317 32.500 0.110 0.000 0.713 13 K HN 0.382 nan 8.250 nan 0.000 0.439 14 G N 0.585 109.464 108.800 0.131 0.000 2.408 14 G HA2 -0.216 3.744 3.960 0.001 0.000 0.217 14 G HA3 -0.216 3.744 3.960 0.001 0.000 0.217 14 G C 1.494 176.458 174.900 0.107 0.000 1.150 14 G CA 1.144 46.352 45.100 0.180 0.000 0.776 14 G HN 0.212 nan 8.290 nan 0.000 0.542 15 T N 0.770 115.350 114.554 0.043 0.000 2.737 15 T HA -0.088 4.262 4.350 0.001 0.000 0.265 15 T C 2.504 177.185 174.700 -0.032 0.000 1.038 15 T CA 1.273 63.369 62.100 -0.008 0.000 1.144 15 T CB -0.120 68.743 68.868 -0.008 0.000 0.866 15 T HN 0.136 nan 8.240 nan 0.000 0.434 16 Q N 0.394 120.193 119.800 -0.002 0.000 2.172 16 Q HA 0.073 4.414 4.340 0.001 0.000 0.200 16 Q C 2.686 178.661 176.000 -0.042 0.000 0.964 16 Q CA 1.281 57.089 55.803 0.008 0.000 0.855 16 Q CB -0.874 27.906 28.738 0.071 0.000 0.918 16 Q HN 0.600 nan 8.270 nan 0.000 0.444 17 G N 0.927 109.676 108.800 -0.085 0.000 2.408 17 G HA2 -0.283 3.677 3.960 0.001 0.000 0.217 17 G HA3 -0.283 3.677 3.960 0.001 0.000 0.217 17 G C 1.347 176.114 174.900 -0.220 0.000 1.150 17 G CA 0.785 45.708 45.100 -0.295 0.000 0.776 17 G HN 0.433 nan 8.290 nan 0.000 0.542 18 E N 0.105 120.262 120.200 -0.071 0.000 2.110 18 E HA -0.155 4.195 4.350 0.001 0.000 0.193 18 E C 2.618 179.138 176.600 -0.134 0.000 0.988 18 E CA 0.610 56.989 56.400 -0.036 0.000 0.804 18 E CB 0.057 29.739 29.700 -0.031 0.000 0.745 18 E HN 0.170 nan 8.360 nan 0.000 0.458 19 R N 0.206 120.550 120.500 -0.260 0.000 2.090 19 R HA -0.034 4.306 4.340 0.001 0.000 0.228 19 R C 2.410 178.524 176.300 -0.309 0.000 1.110 19 R CA 0.782 56.571 56.100 -0.519 0.000 0.973 19 R CB -0.646 28.929 30.300 -1.208 0.000 0.869 19 R HN 0.358 nan 8.270 nan 0.000 0.440 20 I N 1.206 121.740 120.570 -0.059 0.000 2.226 20 I HA -0.231 3.939 4.170 0.001 0.000 0.245 20 I C 2.392 178.606 176.117 0.162 0.000 1.100 20 I CA 1.304 62.731 61.300 0.212 0.000 1.374 20 I CB -0.439 37.645 38.000 0.141 0.000 1.057 20 I HN -0.060 nan 8.210 nan 0.000 0.413 21 V N -1.209 118.725 119.914 0.033 0.000 2.490 21 V HA -0.250 3.870 4.120 0.001 0.000 0.250 21 V C 2.238 178.346 176.094 0.022 0.000 1.061 21 V CA 2.005 64.333 62.300 0.046 0.000 1.064 21 V CB -0.947 30.903 31.823 0.044 0.000 0.670 21 V HN 0.512 nan 8.190 nan 0.000 0.461 22 E N 0.459 120.642 120.200 -0.028 0.000 2.072 22 E HA -0.231 4.120 4.350 0.001 0.000 0.190 22 E C 1.885 178.425 176.600 -0.100 0.000 0.982 22 E CA 1.483 57.847 56.400 -0.060 0.000 0.803 22 E CB -0.125 29.521 29.700 -0.090 0.000 0.755 22 E HN 0.631 nan 8.360 nan 0.000 0.453 23 D N -0.943 119.370 120.400 -0.145 0.000 2.194 23 D HA -0.098 4.543 4.640 0.001 0.000 0.204 23 D C 0.972 176.893 176.300 -0.632 0.000 0.964 23 D CA 1.032 54.799 54.000 -0.389 0.000 0.846 23 D CB 0.156 40.666 40.800 -0.483 0.000 0.962 23 D HN 0.379 nan 8.370 nan 0.000 0.490 24 Y N -1.156 119.154 120.300 0.016 0.000 2.430 24 Y HA 0.287 4.837 4.550 0.001 0.000 0.254 24 Y C 1.704 177.603 175.900 -0.001 0.000 1.088 24 Y CA 0.172 58.274 58.100 0.004 0.000 1.267 24 Y CB 0.859 39.317 38.460 -0.002 0.000 1.204 24 Y HN -0.052 nan 8.280 nan 0.000 0.515 25 G N 2.036 110.901 108.800 0.107 0.000 2.160 25 G HA2 -0.300 3.660 3.960 0.001 0.000 0.251 25 G HA3 -0.300 3.660 3.960 0.001 0.000 0.251 25 G C 0.152 175.099 174.900 0.078 0.000 1.008 25 G CA 0.432 45.574 45.100 0.070 0.000 0.724 25 G HN 0.471 nan 8.290 nan 0.000 0.514 26 I N -2.089 118.537 120.570 0.094 0.000 2.499 26 I HA 0.651 4.821 4.170 0.001 0.000 0.296 26 I C -2.047 174.124 176.117 0.091 0.000 0.992 26 I CA -3.047 58.298 61.300 0.075 0.000 1.297 26 I CB 1.073 39.097 38.000 0.040 0.000 1.410 26 I HN -0.175 nan 8.210 nan 0.000 0.507 27 P HA -0.000 nan 4.420 nan 0.000 0.264 27 P C -1.015 176.392 177.300 0.178 0.000 1.193 27 P CA 0.392 63.563 63.100 0.119 0.000 0.763 27 P CB 0.101 31.859 31.700 0.097 0.000 0.810 28 H N 4.024 123.124 119.070 0.049 0.000 2.820 28 H HA 0.348 4.904 4.556 0.001 0.000 0.278 28 H C -0.364 174.983 175.328 0.031 0.000 1.142 28 H CA -0.697 55.381 56.048 0.049 0.000 1.346 28 H CB 0.003 29.785 29.762 0.034 0.000 1.438 28 H HN 0.317 nan 8.280 nan 0.000 0.473 29 I N 4.911 125.638 120.570 0.263 0.000 2.310 29 I HA 0.041 4.211 4.170 0.001 0.000 0.287 29 I C 0.042 176.203 176.117 0.072 0.000 1.073 29 I CA -0.169 61.179 61.300 0.080 0.000 1.216 29 I CB 1.073 39.086 38.000 0.022 0.000 1.415 29 I HN 0.420 nan 8.210 nan 0.000 0.480 30 S N 3.622 119.291 115.700 -0.053 0.000 2.438 30 S HA 0.218 4.688 4.470 0.001 0.000 0.316 30 S C 1.310 175.853 174.600 -0.094 0.000 1.084 30 S CA -0.572 57.602 58.200 -0.044 0.000 1.107 30 S CB 0.903 64.020 63.200 -0.138 0.000 0.981 30 S HN 0.741 nan 8.310 nan 0.000 0.466 31 T N 3.011 117.520 114.554 -0.075 0.000 2.833 31 T HA -0.013 4.337 4.350 0.001 0.000 0.269 31 T C 2.013 176.605 174.700 -0.179 0.000 1.054 31 T CA 1.232 63.186 62.100 -0.244 0.000 1.135 31 T CB -0.905 67.879 68.868 -0.139 0.000 0.869 31 T HN 0.696 nan 8.240 nan 0.000 0.466 32 G N 1.707 110.542 108.800 0.058 0.000 2.421 32 G HA2 -0.199 3.761 3.960 0.001 0.000 0.216 32 G HA3 -0.199 3.761 3.960 0.001 0.000 0.216 32 G C 1.328 176.291 174.900 0.105 0.000 1.171 32 G CA 0.933 46.138 45.100 0.174 0.000 0.775 32 G HN 0.421 nan 8.290 nan 0.000 0.543 33 D N 0.405 120.811 120.400 0.009 0.000 2.117 33 D HA -0.064 4.577 4.640 0.001 0.000 0.197 33 D C 2.651 178.934 176.300 -0.030 0.000 0.987 33 D CA 0.786 54.777 54.000 -0.014 0.000 0.829 33 D CB -0.277 40.473 40.800 -0.083 0.000 0.961 33 D HN 0.311 nan 8.370 nan 0.000 0.460 34 M N -0.730 118.799 119.600 -0.118 0.000 2.117 34 M HA -0.111 4.369 4.480 0.001 0.000 0.262 34 M C 2.059 178.309 176.300 -0.083 0.000 1.065 34 M CA 1.262 56.461 55.300 -0.167 0.000 1.114 34 M CB -0.351 32.053 32.600 -0.327 0.000 1.361 34 M HN -0.011 nan 8.290 nan 0.000 0.408 35 F N -0.099 119.854 119.950 0.004 0.000 2.146 35 F HA -0.169 4.358 4.527 0.000 0.000 0.298 35 F C 2.636 178.448 175.800 0.021 0.000 1.096 35 F CA 0.915 58.925 58.000 0.016 0.000 1.275 35 F CB -0.244 38.775 39.000 0.031 0.000 1.008 35 F HN 0.036 nan 8.300 nan 0.000 0.480 36 R N 0.136 120.766 120.500 0.217 0.000 2.092 36 R HA -0.099 4.241 4.340 0.001 0.000 0.231 36 R C 2.403 178.754 176.300 0.084 0.000 1.119 36 R CA 1.002 57.182 56.100 0.134 0.000 0.970 36 R CB -0.597 29.774 30.300 0.119 0.000 0.864 36 R HN 0.253 nan 8.270 nan 0.000 0.440 37 A N 1.198 124.055 122.820 0.062 0.000 1.933 37 A HA -0.098 4.222 4.320 0.001 0.000 0.218 37 A C 2.333 179.941 177.584 0.039 0.000 1.175 37 A CA 1.644 53.700 52.037 0.032 0.000 0.628 37 A CB -0.486 18.518 19.000 0.007 0.000 0.814 37 A HN 0.384 nan 8.150 nan 0.000 0.444 38 A N -0.634 122.225 122.820 0.064 0.000 1.930 38 A HA -0.068 4.253 4.320 0.001 0.000 0.217 38 A C 2.222 179.846 177.584 0.068 0.000 1.175 38 A CA 1.684 53.764 52.037 0.072 0.000 0.627 38 A CB -0.506 18.565 19.000 0.119 0.000 0.815 38 A HN 0.518 nan 8.150 nan 0.000 0.443 39 M N -0.851 118.797 119.600 0.080 0.000 2.213 39 M HA -0.134 4.346 4.480 0.001 0.000 0.263 39 M C 2.226 178.544 176.300 0.030 0.000 1.062 39 M CA 1.872 57.205 55.300 0.056 0.000 1.105 39 M CB -0.211 32.426 32.600 0.061 0.000 1.385 39 M HN 0.475 nan 8.290 nan 0.000 0.417 40 K N 0.831 121.246 120.400 0.025 0.000 2.062 40 K HA -0.141 4.179 4.320 0.001 0.000 0.205 40 K C 1.397 177.999 176.600 0.004 0.000 1.051 40 K CA 1.344 57.634 56.287 0.004 0.000 0.941 40 K CB 0.085 32.583 32.500 -0.003 0.000 0.719 40 K HN 0.342 nan 8.250 nan 0.000 0.440 41 E N 0.565 120.772 120.200 0.011 0.000 2.482 41 E HA -0.078 4.272 4.350 0.001 0.000 0.196 41 E C -0.581 176.026 176.600 0.011 0.000 1.047 41 E CA 0.231 56.636 56.400 0.009 0.000 0.869 41 E CB 0.212 29.918 29.700 0.010 0.000 0.836 41 E HN 0.279 nan 8.360 nan 0.000 0.520 42 E N 0.958 121.168 120.200 0.016 0.000 2.389 42 E HA -0.177 4.173 4.350 0.001 0.000 0.243 42 E C -0.302 176.311 176.600 0.020 0.000 1.154 42 E CA 0.558 56.968 56.400 0.017 0.000 0.723 42 E CB -1.673 28.032 29.700 0.009 0.000 1.261 42 E HN 0.367 nan 8.360 nan 0.000 0.390 43 T N -3.735 110.835 114.554 0.028 0.000 2.828 43 T HA 0.274 4.624 4.350 0.001 0.000 0.290 43 T C -1.549 173.172 174.700 0.035 0.000 1.019 43 T CA -1.426 60.691 62.100 0.029 0.000 1.031 43 T CB 1.290 70.177 68.868 0.032 0.000 1.001 43 T HN -0.266 nan 8.240 nan 0.000 0.531 44 P HA -0.059 nan 4.420 nan 0.000 0.216 44 P C 1.669 178.999 177.300 0.051 0.000 1.150 44 P CA 0.327 63.449 63.100 0.035 0.000 0.837 44 P CB -0.061 31.657 31.700 0.030 0.000 0.786 45 L N -0.271 120.990 121.223 0.064 0.000 2.017 45 L HA -0.037 4.304 4.340 0.001 0.000 0.208 45 L C 2.249 179.187 176.870 0.113 0.000 1.073 45 L CA 2.460 57.359 54.840 0.098 0.000 0.745 45 L CB -1.651 40.478 42.059 0.118 0.000 0.894 45 L HN -0.048 nan 8.230 nan 0.000 0.432 46 G N -0.168 108.692 108.800 0.101 0.000 2.446 46 G HA2 -0.243 3.717 3.960 0.001 0.000 0.217 46 G HA3 -0.243 3.717 3.960 0.001 0.000 0.217 46 G C 1.567 176.502 174.900 0.058 0.000 1.168 46 G CA 1.216 46.373 45.100 0.096 0.000 0.771 46 G HN 0.464 nan 8.290 nan 0.000 0.551 47 L N 0.073 121.323 121.223 0.044 0.000 2.046 47 L HA -0.029 4.311 4.340 0.001 0.000 0.208 47 L C 2.727 179.616 176.870 0.032 0.000 1.077 47 L CA 1.573 56.430 54.840 0.029 0.000 0.747 47 L CB -0.479 41.594 42.059 0.022 0.000 0.896 47 L HN 0.357 nan 8.230 nan 0.000 0.432 48 E N 0.655 120.884 120.200 0.050 0.000 2.072 48 E HA -0.216 4.134 4.350 0.001 0.000 0.191 48 E C 2.246 178.916 176.600 0.116 0.000 0.985 48 E CA 1.194 57.643 56.400 0.081 0.000 0.801 48 E CB 0.014 29.763 29.700 0.081 0.000 0.750 48 E HN 0.428 nan 8.360 nan 0.000 0.452 49 A N 1.444 124.274 122.820 0.017 0.000 1.930 49 A HA -0.183 4.137 4.320 0.001 0.000 0.217 49 A C 2.084 179.649 177.584 -0.031 0.000 1.175 49 A CA 1.550 53.507 52.037 -0.134 0.000 0.627 49 A CB -0.491 18.233 19.000 -0.460 0.000 0.815 49 A HN 0.236 nan 8.150 nan 0.000 0.443 50 K N 0.198 120.594 120.400 -0.006 0.000 2.059 50 K HA -0.193 4.127 4.320 0.001 0.000 0.212 50 K C 2.137 178.722 176.600 -0.025 0.000 1.050 50 K CA 1.907 58.191 56.287 -0.005 0.000 0.927 50 K CB -0.269 32.232 32.500 0.001 0.000 0.714 50 K HN 0.414 nan 8.250 nan 0.000 0.447 51 S N -0.062 115.600 115.700 -0.065 0.000 2.374 51 S HA -0.175 4.295 4.470 0.001 0.000 0.227 51 S C 1.777 176.223 174.600 -0.257 0.000 1.037 51 S CA 1.688 59.769 58.200 -0.200 0.000 1.024 51 S CB -0.439 62.555 63.200 -0.343 0.000 0.861 51 S HN 0.378 nan 8.310 nan 0.000 0.456 52 Y N 1.079 121.326 120.300 -0.088 0.000 2.206 52 Y HA 0.111 4.661 4.550 0.000 0.000 0.292 52 Y C 2.219 178.074 175.900 -0.076 0.000 1.123 52 Y CA 0.431 58.479 58.100 -0.087 0.000 1.142 52 Y CB -0.551 37.834 38.460 -0.125 0.000 1.006 52 Y HN 0.153 nan 8.280 nan 0.000 0.518 53 I N 0.130 120.740 120.570 0.066 0.000 2.163 53 I HA -0.314 3.856 4.170 0.001 0.000 0.243 53 I C 1.701 177.837 176.117 0.031 0.000 1.085 53 I CA 1.566 62.885 61.300 0.033 0.000 1.347 53 I CB -0.369 37.637 38.000 0.010 0.000 1.044 53 I HN 0.189 nan 8.210 nan 0.000 0.408 54 D N 0.966 121.373 120.400 0.010 0.000 2.218 54 D HA -0.147 4.493 4.640 0.001 0.000 0.204 54 D C 1.981 178.282 176.300 0.002 0.000 0.976 54 D CA 1.193 55.196 54.000 0.006 0.000 0.853 54 D CB -0.086 40.706 40.800 -0.012 0.000 0.939 54 D HN 0.374 nan 8.370 nan 0.000 0.481 55 K N -0.977 119.419 120.400 -0.007 0.000 2.393 55 K HA 0.222 4.543 4.320 0.001 0.000 0.193 55 K C 1.176 177.787 176.600 0.019 0.000 1.026 55 K CA 0.514 56.797 56.287 -0.006 0.000 1.064 55 K CB 0.889 33.369 32.500 -0.034 0.000 0.833 55 K HN 0.091 nan 8.250 nan 0.000 0.521 56 G N 2.064 110.885 108.800 0.035 0.000 2.141 56 G HA2 -0.263 3.697 3.960 0.001 0.000 0.242 56 G HA3 -0.263 3.697 3.960 0.001 0.000 0.242 56 G C -0.350 174.585 174.900 0.058 0.000 0.982 56 G CA 0.004 45.132 45.100 0.047 0.000 0.662 56 G HN 0.368 nan 8.290 nan 0.000 0.527 57 E N -0.377 119.869 120.200 0.076 0.000 2.314 57 E HA 0.613 4.963 4.350 0.001 0.000 0.262 57 E C 0.662 177.328 176.600 0.109 0.000 1.093 57 E CA -0.841 55.622 56.400 0.106 0.000 0.908 57 E CB 1.133 30.927 29.700 0.158 0.000 1.091 57 E HN 0.269 nan 8.360 nan 0.000 0.425 58 L N 1.643 122.910 121.223 0.074 0.000 2.397 58 L HA 0.146 4.486 4.340 0.001 0.000 0.271 58 L C -0.103 176.691 176.870 -0.126 0.000 1.148 58 L CA -0.630 54.215 54.840 0.010 0.000 0.825 58 L CB 0.634 42.695 42.059 0.004 0.000 1.117 58 L HN 0.259 nan 8.230 nan 0.000 0.456 59 V N 3.963 123.735 119.914 -0.236 0.000 2.715 59 V HA 0.108 4.228 4.120 0.001 0.000 0.299 59 V C -1.834 174.007 176.094 -0.422 0.000 1.054 59 V CA -1.272 60.680 62.300 -0.581 0.000 1.077 59 V CB 0.706 32.151 31.823 -0.629 0.000 0.972 59 V HN 0.667 nan 8.190 nan 0.000 0.484 60 P HA -0.000 nan 4.420 nan 0.000 0.264 60 P C 0.367 177.612 177.300 -0.092 0.000 1.179 60 P CA 0.137 63.074 63.100 -0.272 0.000 0.763 60 P CB 0.439 31.981 31.700 -0.263 0.000 0.806 61 D N 1.819 122.198 120.400 -0.035 0.000 2.106 61 D HA -0.203 4.438 4.640 0.001 0.000 0.191 61 D C 1.633 177.968 176.300 0.058 0.000 0.997 61 D CA 1.481 55.500 54.000 0.031 0.000 0.834 61 D CB -0.334 40.472 40.800 0.009 0.000 0.956 61 D HN 0.607 nan 8.370 nan 0.000 0.448 62 E N 0.322 120.537 120.200 0.024 0.000 2.065 62 E HA -0.197 4.153 4.350 0.001 0.000 0.201 62 E C 2.118 178.743 176.600 0.043 0.000 1.016 62 E CA 1.238 57.656 56.400 0.030 0.000 0.818 62 E CB -0.127 29.581 29.700 0.013 0.000 0.749 62 E HN 0.050 nan 8.360 nan 0.000 0.453 63 V N 0.292 120.230 119.914 0.040 0.000 2.427 63 V HA -0.199 3.921 4.120 0.001 0.000 0.248 63 V C 2.036 178.196 176.094 0.110 0.000 1.051 63 V CA 2.414 64.753 62.300 0.065 0.000 1.048 63 V CB -0.445 31.415 31.823 0.061 0.000 0.666 63 V HN 0.441 nan 8.190 nan 0.000 0.456 64 T N 0.662 115.315 114.554 0.166 0.000 2.708 64 T HA -0.123 4.228 4.350 0.001 0.000 0.266 64 T C 1.773 176.508 174.700 0.057 0.000 1.037 64 T CA 2.097 64.328 62.100 0.218 0.000 1.146 64 T CB -0.315 68.768 68.868 0.358 0.000 0.865 64 T HN 0.459 nan 8.240 nan 0.000 0.435 65 I N 1.338 121.990 120.570 0.136 0.000 2.208 65 I HA -0.144 4.027 4.170 0.001 0.000 0.245 65 I C 2.878 178.974 176.117 -0.036 0.000 1.097 65 I CA 1.281 62.637 61.300 0.094 0.000 1.363 65 I CB -0.769 37.326 38.000 0.159 0.000 1.051 65 I HN 0.328 nan 8.210 nan 0.000 0.413 66 G N 1.941 110.735 108.800 -0.010 0.000 2.446 66 G HA2 -0.263 3.698 3.960 0.001 0.000 0.217 66 G HA3 -0.263 3.698 3.960 0.001 0.000 0.217 66 G C 1.649 176.507 174.900 -0.071 0.000 1.168 66 G CA 1.176 46.259 45.100 -0.027 0.000 0.771 66 G HN 0.608 nan 8.290 nan 0.000 0.551 67 I N -1.246 119.262 120.570 -0.104 0.000 2.546 67 I HA -0.001 4.169 4.170 0.001 0.000 0.255 67 I C 2.292 178.269 176.117 -0.233 0.000 1.163 67 I CA 0.647 61.855 61.300 -0.154 0.000 1.457 67 I CB -0.346 37.543 38.000 -0.185 0.000 1.092 67 I HN 0.010 nan 8.210 nan 0.000 0.434 68 V N 1.716 121.423 119.914 -0.345 0.000 2.453 68 V HA -0.213 3.907 4.120 0.001 0.000 0.247 68 V C 2.740 178.678 176.094 -0.260 0.000 1.048 68 V CA 2.122 64.147 62.300 -0.459 0.000 1.049 68 V CB -0.828 30.407 31.823 -0.980 0.000 0.672 68 V HN 0.475 nan 8.190 nan 0.000 0.457 69 K N 0.482 120.791 120.400 -0.152 0.000 2.032 69 K HA -0.274 4.047 4.320 0.001 0.000 0.209 69 K C 2.249 178.885 176.600 0.060 0.000 1.048 69 K CA 2.172 58.456 56.287 -0.005 0.000 0.927 69 K CB -0.188 32.304 32.500 -0.013 0.000 0.712 69 K HN 0.569 nan 8.250 nan 0.000 0.441 70 E N 0.197 120.389 120.200 -0.013 0.000 2.077 70 E HA -0.263 4.087 4.350 0.001 0.000 0.193 70 E C 2.156 178.717 176.600 -0.064 0.000 0.989 70 E CA 1.065 57.460 56.400 -0.009 0.000 0.800 70 E CB -0.032 29.648 29.700 -0.033 0.000 0.746 70 E HN 0.123 nan 8.360 nan 0.000 0.452 71 R N 0.767 121.197 120.500 -0.118 0.000 2.083 71 R HA -0.083 4.258 4.340 0.001 0.000 0.237 71 R C 2.297 178.479 176.300 -0.197 0.000 1.137 71 R CA 1.445 57.454 56.100 -0.152 0.000 0.951 71 R CB -0.683 29.505 30.300 -0.186 0.000 0.851 71 R HN 0.276 nan 8.270 nan 0.000 0.434 72 L N -0.524 120.552 121.223 -0.245 0.000 2.456 72 L HA 0.032 4.373 4.340 0.001 0.000 0.224 72 L C 1.919 178.422 176.870 -0.612 0.000 1.148 72 L CA 1.001 55.602 54.840 -0.397 0.000 0.825 72 L CB -0.348 41.482 42.059 -0.382 0.000 0.937 72 L HN 0.438 nan 8.230 nan 0.000 0.450 73 G N -1.084 107.412 108.800 -0.506 0.000 2.939 73 G HA2 -0.024 3.936 3.960 0.001 0.000 0.210 73 G HA3 -0.024 3.936 3.960 0.001 0.000 0.210 73 G C 0.819 175.540 174.900 -0.297 0.000 1.160 73 G CA -0.271 44.461 45.100 -0.612 0.000 0.770 73 G HN 0.002 nan 8.290 nan 0.000 0.543 74 K N 1.104 121.380 120.400 -0.206 0.000 2.336 74 K HA 0.074 4.395 4.320 0.001 0.000 0.262 74 K C 0.594 177.131 176.600 -0.106 0.000 0.992 74 K CA -0.269 55.946 56.287 -0.121 0.000 0.927 74 K CB 0.761 33.206 32.500 -0.091 0.000 0.956 74 K HN -0.088 nan 8.250 nan 0.000 0.495 75 D N 1.238 121.599 120.400 -0.064 0.000 2.178 75 D HA -0.166 4.474 4.640 0.001 0.000 0.201 75 D C 1.069 177.351 176.300 -0.030 0.000 0.980 75 D CA 1.237 55.211 54.000 -0.044 0.000 0.842 75 D CB -0.038 40.746 40.800 -0.027 0.000 0.948 75 D HN 0.583 nan 8.370 nan 0.000 0.472 76 D N -0.475 119.909 120.400 -0.025 0.000 2.378 76 D HA -0.098 4.542 4.640 0.001 0.000 0.222 76 D C 1.066 177.374 176.300 0.014 0.000 0.980 76 D CA 0.196 54.194 54.000 -0.004 0.000 0.907 76 D CB -0.771 40.030 40.800 0.001 0.000 0.899 76 D HN 0.184 nan 8.370 nan 0.000 0.527 77 C N 0.128 119.427 119.300 -0.001 0.000 2.754 77 C HA 0.213 4.673 4.460 0.001 0.000 0.276 77 C C 2.149 177.172 174.990 0.055 0.000 1.264 77 C CA -0.507 58.543 59.018 0.054 0.000 1.700 77 C CB -0.881 26.861 27.740 0.002 0.000 1.885 77 C HN 0.267 nan 8.230 nan 0.000 0.607 78 E N 2.044 122.252 120.200 0.013 0.000 2.114 78 E HA -0.225 4.125 4.350 0.001 0.000 0.199 78 E C 1.867 178.480 176.600 0.021 0.000 1.008 78 E CA 1.722 58.128 56.400 0.010 0.000 0.810 78 E CB 0.056 29.757 29.700 0.002 0.000 0.739 78 E HN 0.464 nan 8.360 nan 0.000 0.456 79 R N -1.027 119.485 120.500 0.021 0.000 2.334 79 R HA 0.439 4.780 4.340 0.001 0.000 0.216 79 R C 0.113 176.399 176.300 -0.023 0.000 0.905 79 R CA 0.528 56.631 56.100 0.004 0.000 1.064 79 R CB 1.295 31.600 30.300 0.009 0.000 1.046 79 R HN 0.224 nan 8.270 nan 0.000 0.508 80 G N -0.461 108.337 108.800 -0.003 0.000 2.369 80 G HA2 0.282 4.242 3.960 0.001 0.000 0.307 80 G HA3 0.282 4.242 3.960 0.001 0.000 0.307 80 G C -1.587 173.314 174.900 0.003 0.000 1.327 80 G CA -0.824 44.200 45.100 -0.127 0.000 0.963 80 G HN 0.114 nan 8.290 nan 0.000 0.590 81 F N -2.206 117.733 119.950 -0.019 0.000 2.741 81 F HA 0.828 5.356 4.527 0.001 0.000 0.311 81 F C -1.577 174.223 175.800 -0.001 0.000 1.149 81 F CA -1.581 56.414 58.000 -0.007 0.000 0.930 81 F CB 1.699 40.691 39.000 -0.013 0.000 1.312 81 F HN 0.824 nan 8.300 nan 0.000 0.450 82 L N 3.206 124.595 121.223 0.276 0.000 2.388 82 L HA 0.604 4.944 4.340 0.001 0.000 0.267 82 L C -1.562 175.472 176.870 0.274 0.000 0.995 82 L CA -0.541 54.401 54.840 0.170 0.000 0.864 82 L CB 1.147 43.211 42.059 0.008 0.000 1.216 82 L HN 0.746 nan 8.230 nan 0.000 0.430 83 L N 4.196 125.615 121.223 0.327 0.000 2.349 83 L HA 0.420 4.760 4.340 0.001 0.000 0.275 83 L C -0.391 176.618 176.870 0.232 0.000 1.115 83 L CA -0.109 54.898 54.840 0.279 0.000 0.820 83 L CB 1.077 43.331 42.059 0.325 0.000 1.135 83 L HN 0.588 nan 8.230 nan 0.000 0.445 84 D N 2.322 122.866 120.400 0.240 0.000 2.542 84 D HA 0.376 5.017 4.640 0.001 0.000 0.252 84 D C 0.588 177.007 176.300 0.200 0.000 1.222 84 D CA 0.248 54.386 54.000 0.230 0.000 0.895 84 D CB 1.666 42.683 40.800 0.361 0.000 1.207 84 D HN 0.689 nan 8.370 nan 0.000 0.558 85 G N 3.055 111.965 108.800 0.183 0.000 2.157 85 G HA2 -0.233 3.727 3.960 0.001 0.000 0.248 85 G HA3 -0.233 3.727 3.960 0.001 0.000 0.248 85 G C -0.111 174.930 174.900 0.235 0.000 0.979 85 G CA 0.285 45.491 45.100 0.177 0.000 0.650 85 G HN 0.510 nan 8.290 nan 0.000 0.529 86 F N 2.057 122.054 119.950 0.078 0.000 2.588 86 F HA 0.653 5.180 4.527 0.000 0.000 0.314 86 F C -2.494 173.363 175.800 0.095 0.000 1.134 86 F CA -1.997 56.045 58.000 0.070 0.000 0.961 86 F CB 2.442 41.463 39.000 0.035 0.000 1.239 86 F HN -0.025 nan 8.300 nan 0.000 0.448 87 P HA 0.366 nan 4.420 nan 0.000 0.278 87 P C -1.042 176.093 177.300 -0.276 0.000 1.266 87 P CA -0.455 62.144 63.100 -0.834 0.000 0.807 87 P CB 1.412 32.658 31.700 -0.756 0.000 1.094 88 R N -1.099 119.252 120.500 -0.247 0.000 2.592 88 R HA 0.306 4.646 4.340 0.001 0.000 0.439 88 R C -0.374 175.865 176.300 -0.101 0.000 0.995 88 R CA -0.435 55.611 56.100 -0.090 0.000 1.141 88 R CB -0.289 30.008 30.300 -0.005 0.000 1.495 88 R HN 0.530 nan 8.270 nan 0.000 0.579 89 T N -3.719 110.728 114.554 -0.179 0.000 2.932 89 T HA 0.238 4.588 4.350 0.001 0.000 0.318 89 T C 0.875 175.416 174.700 -0.265 0.000 1.265 89 T CA -0.719 61.281 62.100 -0.167 0.000 1.036 89 T CB 2.143 70.934 68.868 -0.130 0.000 1.209 89 T HN -0.198 nan 8.240 nan 0.000 0.484 90 V N 1.793 121.549 119.914 -0.263 0.000 2.392 90 V HA -0.099 4.021 4.120 0.001 0.000 0.249 90 V C 3.111 178.967 176.094 -0.397 0.000 1.059 90 V CA 2.557 64.609 62.300 -0.413 0.000 1.051 90 V CB -1.421 30.240 31.823 -0.270 0.000 0.658 90 V HN 1.088 nan 8.190 nan 0.000 0.455 91 A N -0.779 121.900 122.820 -0.234 0.000 1.908 91 A HA -0.296 4.024 4.320 0.001 0.000 0.218 91 A C 2.186 179.663 177.584 -0.179 0.000 1.181 91 A CA 1.984 53.922 52.037 -0.165 0.000 0.627 91 A CB -0.452 18.490 19.000 -0.097 0.000 0.818 91 A HN 0.631 nan 8.150 nan 0.000 0.445 92 Q N -0.827 118.834 119.800 -0.233 0.000 2.119 92 Q HA -0.034 4.307 4.340 0.001 0.000 0.201 92 Q C 2.412 178.214 176.000 -0.329 0.000 0.972 92 Q CA 1.112 56.745 55.803 -0.282 0.000 0.847 92 Q CB -0.343 28.075 28.738 -0.533 0.000 0.903 92 Q HN 0.693 nan 8.270 nan 0.000 0.433 93 A N 1.518 124.079 122.820 -0.433 0.000 1.902 93 A HA -0.226 4.095 4.320 0.001 0.000 0.217 93 A C 1.816 179.222 177.584 -0.296 0.000 1.181 93 A CA 1.457 53.218 52.037 -0.461 0.000 0.623 93 A CB -0.349 17.989 19.000 -1.102 0.000 0.818 93 A HN 0.328 nan 8.150 nan 0.000 0.443 94 E N -0.175 119.829 120.200 -0.326 0.000 2.106 94 E HA -0.068 4.282 4.350 0.001 0.000 0.192 94 E C 2.263 178.881 176.600 0.029 0.000 0.984 94 E CA 0.835 57.206 56.400 -0.048 0.000 0.806 94 E CB -0.274 29.399 29.700 -0.045 0.000 0.750 94 E HN 0.620 nan 8.360 nan 0.000 0.458 95 A N 1.401 124.224 122.820 0.005 0.000 1.898 95 A HA -0.142 4.179 4.320 0.001 0.000 0.216 95 A C 2.174 179.827 177.584 0.114 0.000 1.181 95 A CA 0.877 52.950 52.037 0.061 0.000 0.620 95 A CB -0.470 18.579 19.000 0.082 0.000 0.819 95 A HN 0.217 nan 8.150 nan 0.000 0.442 96 L N -0.110 121.212 121.223 0.164 0.000 2.083 96 L HA -0.141 4.199 4.340 0.001 0.000 0.209 96 L C 2.158 179.149 176.870 0.203 0.000 1.083 96 L CA 2.126 57.110 54.840 0.240 0.000 0.752 96 L CB -0.607 41.648 42.059 0.326 0.000 0.899 96 L HN 0.344 nan 8.230 nan 0.000 0.433 97 E N 0.236 120.561 120.200 0.208 0.000 2.058 97 E HA -0.253 4.098 4.350 0.001 0.000 0.194 97 E C 2.071 178.750 176.600 0.133 0.000 0.997 97 E CA 1.805 58.334 56.400 0.215 0.000 0.801 97 E CB -0.206 29.642 29.700 0.247 0.000 0.746 97 E HN 0.683 nan 8.360 nan 0.000 0.450 98 E N 0.291 120.546 120.200 0.091 0.000 2.072 98 E HA -0.117 4.233 4.350 0.001 0.000 0.191 98 E C 2.365 178.959 176.600 -0.010 0.000 0.985 98 E CA 0.653 57.075 56.400 0.036 0.000 0.801 98 E CB -0.173 29.539 29.700 0.020 0.000 0.750 98 E HN 0.269 nan 8.360 nan 0.000 0.452 99 I N 1.184 121.751 120.570 -0.005 0.000 2.179 99 I HA -0.285 3.886 4.170 0.001 0.000 0.242 99 I C 2.355 178.429 176.117 -0.072 0.000 1.088 99 I CA 1.170 62.412 61.300 -0.096 0.000 1.357 99 I CB -0.245 37.751 38.000 -0.006 0.000 1.051 99 I HN 0.104 nan 8.210 nan 0.000 0.409 100 L N 0.180 121.457 121.223 0.090 0.000 2.291 100 L HA -0.144 4.196 4.340 0.001 0.000 0.214 100 L C 2.496 179.441 176.870 0.125 0.000 1.120 100 L CA 0.875 55.820 54.840 0.176 0.000 0.799 100 L CB -0.488 41.704 42.059 0.222 0.000 0.925 100 L HN 0.326 nan 8.230 nan 0.000 0.446 101 E N 0.571 120.810 120.200 0.065 0.000 2.072 101 E HA -0.264 4.087 4.350 0.001 0.000 0.190 101 E C 2.013 178.619 176.600 0.011 0.000 0.982 101 E CA 1.029 57.456 56.400 0.046 0.000 0.803 101 E CB 0.254 29.976 29.700 0.036 0.000 0.755 101 E HN 0.315 nan 8.360 nan 0.000 0.453 102 E N -0.249 119.911 120.200 -0.067 0.000 2.072 102 E HA -0.179 4.171 4.350 0.001 0.000 0.191 102 E C 1.404 177.965 176.600 -0.066 0.000 0.985 102 E CA 1.328 57.647 56.400 -0.134 0.000 0.801 102 E CB -0.283 29.234 29.700 -0.306 0.000 0.750 102 E HN 0.362 nan 8.360 nan 0.000 0.452 103 Y N -0.484 119.831 120.300 0.024 0.000 2.544 103 Y HA 0.259 4.809 4.550 0.001 0.000 0.286 103 Y C 1.584 177.508 175.900 0.040 0.000 1.141 103 Y CA 0.644 58.759 58.100 0.025 0.000 1.299 103 Y CB -0.054 38.416 38.460 0.018 0.000 1.030 103 Y HN 0.192 nan 8.280 nan 0.000 0.543 104 G N 0.999 109.906 108.800 0.178 0.000 2.221 104 G HA2 -0.329 3.632 3.960 0.001 0.000 0.265 104 G HA3 -0.329 3.632 3.960 0.001 0.000 0.265 104 G C 0.241 175.220 174.900 0.131 0.000 1.041 104 G CA 0.168 45.341 45.100 0.122 0.000 0.807 104 G HN 0.405 nan 8.290 nan 0.000 0.502 105 K N 0.905 121.415 120.400 0.184 0.000 2.877 105 K HA 0.251 4.571 4.320 0.001 0.000 0.176 105 K C -2.466 174.254 176.600 0.200 0.000 1.075 105 K CA -1.557 54.849 56.287 0.199 0.000 0.939 105 K CB 2.206 34.903 32.500 0.328 0.000 1.237 105 K HN 0.263 nan 8.250 nan 0.000 0.607 106 P HA 0.047 nan 4.420 nan 0.000 0.269 106 P C 0.133 177.391 177.300 -0.070 0.000 1.209 106 P CA -0.071 63.053 63.100 0.041 0.000 0.776 106 P CB 0.888 32.585 31.700 -0.006 0.000 0.876 107 I N 2.505 122.999 120.570 -0.127 0.000 2.683 107 I HA -0.077 4.093 4.170 0.001 0.000 0.286 107 I C 1.570 177.314 176.117 -0.620 0.000 1.175 107 I CA 0.546 61.658 61.300 -0.312 0.000 1.429 107 I CB 0.101 37.926 38.000 -0.291 0.000 1.371 107 I HN 0.333 nan 8.210 nan 0.000 0.569 108 D N 4.706 124.826 120.400 -0.467 0.000 2.197 108 D HA 0.008 4.648 4.640 0.001 0.000 0.212 108 D C -0.418 175.493 176.300 -0.648 0.000 0.963 108 D CA 1.564 55.261 54.000 -0.506 0.000 0.864 108 D CB 0.359 40.988 40.800 -0.286 0.000 1.009 108 D HN 0.349 nan 8.370 nan 0.000 0.479 109 Y N -0.653 119.502 120.300 -0.241 0.000 2.513 109 Y HA 0.335 4.885 4.550 0.001 0.000 0.340 109 Y C -0.614 175.240 175.900 -0.077 0.000 1.055 109 Y CA -0.864 57.182 58.100 -0.090 0.000 1.020 109 Y CB 2.265 40.673 38.460 -0.085 0.000 1.301 109 Y HN -0.412 nan 8.280 nan 0.000 0.453 110 V N 5.129 125.146 119.914 0.171 0.000 2.334 110 V HA 0.396 4.516 4.120 0.001 0.000 0.281 110 V C -0.324 175.803 176.094 0.054 0.000 1.016 110 V CA -0.626 61.660 62.300 -0.023 0.000 0.832 110 V CB 0.869 32.500 31.823 -0.320 0.000 0.999 110 V HN 0.540 nan 8.190 nan 0.000 0.439 111 I N 4.632 125.220 120.570 0.030 0.000 2.297 111 I HA 0.310 4.480 4.170 0.001 0.000 0.291 111 I C 0.143 176.272 176.117 0.021 0.000 1.033 111 I CA -0.235 61.074 61.300 0.015 0.000 1.253 111 I CB 1.049 39.036 38.000 -0.023 0.000 1.396 111 I HN 0.539 nan 8.210 nan 0.000 0.476 112 N N 7.816 126.534 118.700 0.029 0.000 2.426 112 N HA 0.352 5.092 4.740 0.001 0.000 0.257 112 N C -0.663 174.860 175.510 0.023 0.000 1.002 112 N CA -0.337 52.735 53.050 0.037 0.000 0.942 112 N CB 0.742 39.260 38.487 0.051 0.000 1.112 112 N HN 0.455 nan 8.380 nan 0.000 0.499 113 I N 2.369 122.954 120.570 0.024 0.000 2.278 113 I HA 0.103 4.274 4.170 0.001 0.000 0.296 113 I C 0.618 176.745 176.117 0.016 0.000 1.121 113 I CA -0.362 60.948 61.300 0.016 0.000 1.267 113 I CB 0.204 38.217 38.000 0.022 0.000 1.447 113 I HN 0.508 nan 8.210 nan 0.000 0.509 114 E N 6.455 126.660 120.200 0.009 0.000 2.223 114 E HA 0.388 4.739 4.350 0.001 0.000 0.282 114 E C -1.311 175.288 176.600 -0.002 0.000 1.046 114 E CA -0.334 56.071 56.400 0.008 0.000 0.857 114 E CB 0.954 30.658 29.700 0.007 0.000 1.055 114 E HN 0.351 nan 8.360 nan 0.000 0.409 115 V N 4.879 124.794 119.914 0.002 0.000 2.686 115 V HA 0.076 4.196 4.120 0.001 0.000 0.306 115 V C -0.221 175.873 176.094 0.000 0.000 1.065 115 V CA -1.114 61.181 62.300 -0.008 0.000 0.894 115 V CB 1.835 33.651 31.823 -0.010 0.000 1.004 115 V HN 0.767 nan 8.190 nan 0.000 0.424 116 D N 3.743 124.140 120.400 -0.005 0.000 2.487 116 D HA -0.015 4.625 4.640 0.001 0.000 0.243 116 D C 1.337 177.644 176.300 0.011 0.000 1.154 116 D CA 0.161 54.162 54.000 0.003 0.000 0.876 116 D CB 1.223 42.022 40.800 -0.002 0.000 1.161 116 D HN 0.788 nan 8.370 nan 0.000 0.478 117 K N 2.952 123.363 120.400 0.017 0.000 2.211 117 K HA -0.198 4.123 4.320 0.001 0.000 0.204 117 K C 0.757 177.374 176.600 0.029 0.000 1.047 117 K CA 1.221 57.523 56.287 0.025 0.000 0.935 117 K CB 0.095 32.610 32.500 0.024 0.000 0.728 117 K HN 0.230 nan 8.250 nan 0.000 0.452 118 D N 1.088 121.503 120.400 0.024 0.000 2.351 118 D HA -0.097 4.543 4.640 0.001 0.000 0.216 118 D C 1.693 178.016 176.300 0.038 0.000 0.968 118 D CA 1.344 55.361 54.000 0.029 0.000 0.899 118 D CB 0.342 41.156 40.800 0.023 0.000 0.907 118 D HN 0.391 nan 8.370 nan 0.000 0.514 119 V N -2.806 117.130 119.914 0.037 0.000 3.528 119 V HA 0.198 4.319 4.120 0.001 0.000 0.294 119 V C 1.851 177.991 176.094 0.077 0.000 1.404 119 V CA -0.008 62.324 62.300 0.053 0.000 1.065 119 V CB -0.427 31.406 31.823 0.016 0.000 0.904 119 V HN -0.002 nan 8.190 nan 0.000 0.435 120 L N -0.439 120.823 121.223 0.064 0.000 2.156 120 L HA -0.010 4.331 4.340 0.001 0.000 0.208 120 L C 2.565 179.493 176.870 0.098 0.000 1.095 120 L CA 1.958 56.845 54.840 0.078 0.000 0.770 120 L CB -0.475 41.619 42.059 0.059 0.000 0.914 120 L HN 0.422 nan 8.230 nan 0.000 0.439 121 M N 0.676 120.328 119.600 0.086 0.000 2.117 121 M HA -0.233 4.247 4.480 0.001 0.000 0.262 121 M C 2.099 178.466 176.300 0.112 0.000 1.065 121 M CA 1.870 57.220 55.300 0.083 0.000 1.114 121 M CB -0.264 32.375 32.600 0.065 0.000 1.361 121 M HN 0.100 nan 8.290 nan 0.000 0.408 122 E N 0.042 120.329 120.200 0.145 0.000 2.110 122 E HA -0.159 4.191 4.350 0.001 0.000 0.193 122 E C 2.057 178.868 176.600 0.351 0.000 0.988 122 E CA 1.665 58.189 56.400 0.205 0.000 0.804 122 E CB -0.240 29.599 29.700 0.232 0.000 0.745 122 E HN 0.553 nan 8.360 nan 0.000 0.458 123 R N -0.348 120.355 120.500 0.339 0.000 2.096 123 R HA -0.055 4.286 4.340 0.001 0.000 0.235 123 R C 2.437 178.934 176.300 0.328 0.000 1.127 123 R CA 1.421 57.766 56.100 0.408 0.000 0.968 123 R CB -0.274 30.164 30.300 0.230 0.000 0.861 123 R HN 0.294 nan 8.270 nan 0.000 0.440 124 L N -0.301 121.032 121.223 0.183 0.000 2.168 124 L HA -0.054 4.287 4.340 0.001 0.000 0.203 124 L C 2.605 179.503 176.870 0.047 0.000 1.078 124 L CA 1.304 56.207 54.840 0.105 0.000 0.780 124 L CB -0.623 41.485 42.059 0.082 0.000 0.939 124 L HN 0.272 nan 8.230 nan 0.000 0.451 125 T N -3.075 111.504 114.554 0.043 0.000 2.962 125 T HA -0.077 4.273 4.350 0.001 0.000 0.270 125 T C 1.671 176.320 174.700 -0.085 0.000 1.088 125 T CA 1.043 63.140 62.100 -0.006 0.000 1.127 125 T CB -0.503 68.370 68.868 0.008 0.000 0.883 125 T HN 0.368 nan 8.240 nan 0.000 0.493 126 G N 0.642 109.346 108.800 -0.158 0.000 3.042 126 G HA2 0.165 4.125 3.960 0.001 0.000 0.212 126 G HA3 0.165 4.125 3.960 0.001 0.000 0.212 126 G C 0.571 175.102 174.900 -0.614 0.000 1.166 126 G CA -0.718 44.077 45.100 -0.510 0.000 0.767 126 G HN 0.566 nan 8.290 nan 0.000 0.546 127 R N 0.764 121.114 120.500 -0.249 0.000 2.438 127 R HA 0.393 4.733 4.340 0.001 0.000 0.287 127 R C -0.568 175.659 176.300 -0.121 0.000 1.077 127 R CA -0.305 55.725 56.100 -0.116 0.000 1.034 127 R CB 0.426 30.727 30.300 0.002 0.000 0.993 127 R HN -0.098 nan 8.270 nan 0.000 0.459 128 R N 5.000 125.454 120.500 -0.077 0.000 2.575 128 R HA 0.433 4.773 4.340 0.001 0.000 0.293 128 R C -0.811 175.449 176.300 -0.066 0.000 0.983 128 R CA -0.715 55.327 56.100 -0.097 0.000 0.887 128 R CB 1.554 31.820 30.300 -0.058 0.000 1.184 128 R HN 0.630 nan 8.270 nan 0.000 0.445 129 I N 0.902 121.288 120.570 -0.306 0.000 2.493 129 I HA 0.307 4.478 4.170 0.001 0.000 0.298 129 I C 0.392 176.417 176.117 -0.153 0.000 0.998 129 I CA -1.034 60.082 61.300 -0.307 0.000 1.137 129 I CB 2.216 39.846 38.000 -0.618 0.000 1.310 129 I HN 0.462 nan 8.210 nan 0.000 0.445 130 C N 4.307 123.664 119.300 0.094 0.000 2.566 130 C HA 0.130 4.590 4.460 0.001 0.000 0.393 130 C C 1.917 177.080 174.990 0.288 0.000 1.309 130 C CA -0.085 59.053 59.018 0.200 0.000 1.801 130 C CB -0.265 27.603 27.740 0.213 0.000 2.493 130 C HN 0.978 nan 8.230 nan 0.000 0.575 131 S N 3.875 119.784 115.700 0.348 0.000 2.507 131 S HA -0.082 4.388 4.470 0.001 0.000 0.235 131 S C 1.167 175.852 174.600 0.140 0.000 0.988 131 S CA 1.386 59.754 58.200 0.280 0.000 0.944 131 S CB -0.210 63.071 63.200 0.134 0.000 0.762 131 S HN 0.746 nan 8.310 nan 0.000 0.526 132 V N 1.122 121.110 119.914 0.125 0.000 2.581 132 V HA 0.007 4.127 4.120 0.001 0.000 0.240 132 V C 2.658 178.796 176.094 0.073 0.000 1.054 132 V CA 1.136 63.484 62.300 0.079 0.000 1.076 132 V CB -0.129 31.733 31.823 0.066 0.000 0.748 132 V HN 0.884 nan 8.190 nan 0.000 0.474 133 C N -0.611 118.739 119.300 0.084 0.000 3.230 133 C HA 0.645 5.105 4.460 0.001 0.000 0.300 133 C C 1.983 177.005 174.990 0.054 0.000 1.292 133 C CA 0.045 59.098 59.018 0.059 0.000 1.707 133 C CB 0.024 27.795 27.740 0.051 0.000 2.181 133 C HN 0.892 nan 8.230 nan 0.000 0.655 134 G N 1.093 109.942 108.800 0.082 0.000 2.184 134 G HA2 -0.243 3.717 3.960 0.001 0.000 0.264 134 G HA3 -0.243 3.717 3.960 0.001 0.000 0.264 134 G C 0.234 175.138 174.900 0.006 0.000 0.975 134 G CA 0.773 45.911 45.100 0.064 0.000 0.642 134 G HN 0.887 nan 8.290 nan 0.000 0.536 135 T N 1.340 115.883 114.554 -0.017 0.000 2.900 135 T HA 0.502 4.852 4.350 0.001 0.000 0.307 135 T C 1.092 175.673 174.700 -0.198 0.000 1.065 135 T CA 1.242 63.270 62.100 -0.120 0.000 1.105 135 T CB 0.440 69.203 68.868 -0.176 0.000 0.979 135 T HN 1.104 nan 8.240 nan 0.000 0.544 136 T N 2.172 116.568 114.554 -0.263 0.000 2.925 136 T HA 0.692 5.042 4.350 0.001 0.000 0.285 136 T C -1.143 173.320 174.700 -0.396 0.000 1.021 136 T CA -0.648 61.321 62.100 -0.218 0.000 1.042 136 T CB 0.886 69.706 68.868 -0.080 0.000 1.037 136 T HN 0.586 nan 8.240 nan 0.000 0.481 137 Y N -0.678 119.625 120.300 0.005 0.000 2.665 137 Y HA 0.628 5.178 4.550 0.000 0.000 0.336 137 Y C 0.071 176.013 175.900 0.070 0.000 1.085 137 Y CA -1.145 56.977 58.100 0.036 0.000 1.096 137 Y CB 1.967 40.427 38.460 0.001 0.000 1.301 137 Y HN 0.838 nan 8.280 nan 0.000 0.493 138 H N 1.693 120.870 119.070 0.178 0.000 2.877 138 H HA 0.322 4.878 4.556 0.000 0.000 0.347 138 H C 0.179 175.506 175.328 -0.002 0.000 1.042 138 H CA -0.400 55.690 56.048 0.070 0.000 1.276 138 H CB 1.666 31.493 29.762 0.108 0.000 1.681 138 H HN 0.758 nan 8.280 nan 0.000 0.521 139 L N 3.472 124.541 121.223 -0.256 0.000 2.137 139 L HA -0.223 4.117 4.340 0.001 0.000 0.213 139 L C 1.669 178.519 176.870 -0.033 0.000 1.085 139 L CA 1.451 56.206 54.840 -0.141 0.000 0.760 139 L CB -0.253 41.671 42.059 -0.224 0.000 0.893 139 L HN 0.339 nan 8.230 nan 0.000 0.434 140 V N -2.238 117.716 119.914 0.068 0.000 2.743 140 V HA -0.028 4.092 4.120 0.001 0.000 0.237 140 V C 1.793 177.849 176.094 -0.062 0.000 1.113 140 V CA 0.650 62.879 62.300 -0.119 0.000 1.141 140 V CB -0.313 31.229 31.823 -0.470 0.000 0.873 140 V HN 0.104 nan 8.190 nan 0.000 0.486 141 F N 0.857 120.879 119.950 0.121 0.000 2.558 141 F HA 0.200 4.727 4.527 0.000 0.000 0.298 141 F C 1.130 176.956 175.800 0.043 0.000 1.119 141 F CA 0.681 58.659 58.000 -0.037 0.000 1.451 141 F CB -0.384 38.456 39.000 -0.268 0.000 1.091 141 F HN 0.345 nan 8.300 nan 0.000 0.563 142 N N -0.287 118.578 118.700 0.275 0.000 2.926 142 N HA 0.117 4.858 4.740 0.001 0.000 0.201 142 N C -3.201 172.467 175.510 0.263 0.000 1.419 142 N CA -1.305 51.882 53.050 0.228 0.000 0.838 142 N CB 0.666 39.272 38.487 0.198 0.000 1.534 142 N HN -0.209 nan 8.380 nan 0.000 0.569 143 P HA 0.352 nan 4.420 nan 0.000 0.274 143 P C -2.659 174.683 177.300 0.068 0.000 1.231 143 P CA -0.871 62.294 63.100 0.110 0.000 0.790 143 P CB 0.590 32.316 31.700 0.043 0.000 0.951 144 P HA 0.185 nan 4.420 nan 0.000 0.274 144 P C 0.688 177.909 177.300 -0.131 0.000 1.237 144 P CA -0.242 62.666 63.100 -0.320 0.000 0.793 144 P CB 1.245 32.541 31.700 -0.672 0.000 0.977 145 K N -0.091 120.258 120.400 -0.085 0.000 2.097 145 K HA -0.010 4.310 4.320 0.001 0.000 0.206 145 K C 0.467 177.033 176.600 -0.058 0.000 1.049 145 K CA 1.292 57.554 56.287 -0.042 0.000 0.933 145 K CB -0.241 32.248 32.500 -0.018 0.000 0.717 145 K HN 0.495 nan 8.250 nan 0.000 0.442 146 T N 3.247 117.749 114.554 -0.087 0.000 2.791 146 T HA 0.208 4.558 4.350 0.001 0.000 0.288 146 T C -2.681 171.955 174.700 -0.106 0.000 0.999 146 T CA -1.668 60.387 62.100 -0.076 0.000 0.952 146 T CB 1.878 70.710 68.868 -0.060 0.000 0.938 146 T HN -0.004 nan 8.240 nan 0.000 0.444 147 P HA 0.086 nan 4.420 nan 0.000 0.263 147 P C 1.014 178.259 177.300 -0.092 0.000 1.175 147 P CA 0.750 63.793 63.100 -0.095 0.000 0.761 147 P CB 0.400 32.061 31.700 -0.065 0.000 0.794 148 G N 2.523 111.258 108.800 -0.108 0.000 2.179 148 G HA2 -0.240 3.721 3.960 0.001 0.000 0.260 148 G HA3 -0.240 3.721 3.960 0.001 0.000 0.260 148 G C 0.156 175.007 174.900 -0.081 0.000 0.977 148 G CA 0.414 45.467 45.100 -0.078 0.000 0.641 148 G HN 0.810 nan 8.290 nan 0.000 0.533 149 I N -2.690 117.802 120.570 -0.128 0.000 2.730 149 I HA 0.710 4.880 4.170 0.001 0.000 0.298 149 I C 0.437 176.441 176.117 -0.188 0.000 1.089 149 I CA -1.508 59.727 61.300 -0.107 0.000 1.041 149 I CB 1.880 39.842 38.000 -0.063 0.000 1.235 149 I HN 0.159 nan 8.210 nan 0.000 0.423 150 C N 4.822 124.067 119.300 -0.091 0.000 2.632 150 C HA 0.173 4.633 4.460 0.001 0.000 0.415 150 C C 1.530 176.525 174.990 0.008 0.000 1.332 150 C CA 0.241 59.243 59.018 -0.026 0.000 1.874 150 C CB -0.304 27.520 27.740 0.141 0.000 2.596 150 C HN 0.959 nan 8.230 nan 0.000 0.590 151 D N 2.352 122.790 120.400 0.062 0.000 2.182 151 D HA -0.105 4.535 4.640 0.001 0.000 0.201 151 D C 1.877 178.226 176.300 0.082 0.000 0.986 151 D CA 1.595 55.641 54.000 0.076 0.000 0.847 151 D CB 0.120 41.011 40.800 0.152 0.000 0.942 151 D HN 0.718 nan 8.370 nan 0.000 0.467 152 K N -0.114 120.354 120.400 0.114 0.000 2.044 152 K HA -0.043 4.277 4.320 0.001 0.000 0.204 152 K C 1.015 177.647 176.600 0.053 0.000 1.045 152 K CA 1.438 57.770 56.287 0.075 0.000 0.951 152 K CB 0.105 32.651 32.500 0.077 0.000 0.738 152 K HN 0.192 nan 8.250 nan 0.000 0.443 153 D N -2.028 118.407 120.400 0.059 0.000 2.469 153 D HA 0.149 4.790 4.640 0.001 0.000 0.213 153 D C 0.858 177.178 176.300 0.033 0.000 1.135 153 D CA 0.232 54.257 54.000 0.042 0.000 0.834 153 D CB 0.862 41.690 40.800 0.046 0.000 1.009 153 D HN 0.231 nan 8.370 nan 0.000 0.507 154 G N -0.134 108.684 108.800 0.030 0.000 2.184 154 G HA2 -0.196 3.764 3.960 0.001 0.000 0.264 154 G HA3 -0.196 3.764 3.960 0.001 0.000 0.264 154 G C 0.741 175.651 174.900 0.018 0.000 0.975 154 G CA -0.011 45.097 45.100 0.014 0.000 0.642 154 G HN 0.782 nan 8.290 nan 0.000 0.536 155 G N -0.331 108.491 108.800 0.037 0.000 2.594 155 G HA2 0.472 4.432 3.960 0.001 0.000 0.243 155 G HA3 0.472 4.432 3.960 0.001 0.000 0.243 155 G C 0.098 175.025 174.900 0.046 0.000 1.229 155 G CA -0.081 45.047 45.100 0.047 0.000 0.843 155 G HN 0.536 nan 8.290 nan 0.000 0.578 156 E N -0.173 120.059 120.200 0.054 0.000 2.338 156 E HA 0.212 4.563 4.350 0.001 0.000 0.272 156 E C 0.079 176.747 176.600 0.114 0.000 1.029 156 E CA -0.047 56.387 56.400 0.057 0.000 0.872 156 E CB 1.154 30.884 29.700 0.051 0.000 1.015 156 E HN 0.242 nan 8.360 nan 0.000 0.417 157 L N 3.407 124.679 121.223 0.080 0.000 2.379 157 L HA 0.444 4.784 4.340 0.001 0.000 0.269 157 L C -0.269 176.699 176.870 0.164 0.000 1.084 157 L CA -0.747 54.150 54.840 0.096 0.000 0.802 157 L CB 0.145 42.196 42.059 -0.013 0.000 1.175 157 L HN 0.601 nan 8.230 nan 0.000 0.448 158 Y N -0.537 119.778 120.300 0.024 0.000 2.677 158 Y HA 0.558 5.109 4.550 0.001 0.000 0.334 158 Y C -0.972 174.939 175.900 0.018 0.000 1.154 158 Y CA -1.323 56.786 58.100 0.015 0.000 1.070 158 Y CB 1.371 39.841 38.460 0.016 0.000 1.294 158 Y HN 0.494 nan 8.280 nan 0.000 0.475 159 Q N 2.162 122.027 119.800 0.109 0.000 2.333 159 Q HA 0.404 4.745 4.340 0.001 0.000 0.265 159 Q C -0.815 175.278 176.000 0.155 0.000 0.989 159 Q CA -0.947 54.858 55.803 0.003 0.000 0.842 159 Q CB 1.374 30.126 28.738 0.022 0.000 1.262 159 Q HN 0.816 nan 8.270 nan 0.000 0.451 160 R N 1.898 122.432 120.500 0.058 0.000 2.640 160 R HA -0.002 4.338 4.340 0.001 0.000 0.270 160 R C 0.950 177.335 176.300 0.142 0.000 1.024 160 R CA 0.752 56.968 56.100 0.193 0.000 1.085 160 R CB 0.548 30.914 30.300 0.110 0.000 0.963 160 R HN 0.897 nan 8.270 nan 0.000 0.426 161 A N 3.203 126.110 122.820 0.145 0.000 1.978 161 A HA -0.210 4.110 4.320 0.001 0.000 0.220 161 A C 1.253 178.876 177.584 0.065 0.000 1.170 161 A CA 1.961 54.051 52.037 0.088 0.000 0.636 161 A CB -0.321 18.720 19.000 0.068 0.000 0.810 161 A HN 0.907 nan 8.150 nan 0.000 0.448 162 D N -0.685 119.756 120.400 0.069 0.000 2.340 162 D HA -0.007 4.634 4.640 0.001 0.000 0.220 162 D C -0.324 176.006 176.300 0.050 0.000 1.039 162 D CA 0.263 54.296 54.000 0.055 0.000 0.866 162 D CB -0.406 40.430 40.800 0.060 0.000 0.913 162 D HN 0.213 nan 8.370 nan 0.000 0.523 163 D N 1.405 121.835 120.400 0.050 0.000 2.870 163 D HA 0.044 4.684 4.640 0.001 0.000 0.241 163 D C 0.071 176.390 176.300 0.031 0.000 1.234 163 D CA -0.104 53.920 54.000 0.039 0.000 0.844 163 D CB -0.388 40.429 40.800 0.028 0.000 1.051 163 D HN 0.422 nan 8.370 nan 0.000 0.469 164 N N -0.706 118.013 118.700 0.031 0.000 2.430 164 N HA 0.061 4.801 4.740 0.001 0.000 0.298 164 N C 0.911 176.437 175.510 0.026 0.000 1.130 164 N CA -0.515 52.549 53.050 0.025 0.000 0.894 164 N CB 2.319 40.820 38.487 0.022 0.000 1.209 164 N HN -0.072 nan 8.380 nan 0.000 0.503 165 E N 0.854 121.068 120.200 0.022 0.000 2.086 165 E HA -0.353 3.998 4.350 0.001 0.000 0.205 165 E C 1.321 177.935 176.600 0.024 0.000 1.027 165 E CA 1.927 58.341 56.400 0.024 0.000 0.830 165 E CB 0.014 29.726 29.700 0.020 0.000 0.751 165 E HN 0.798 nan 8.360 nan 0.000 0.456 166 E N -0.889 119.322 120.200 0.020 0.000 2.031 166 E HA -0.170 4.180 4.350 0.001 0.000 0.193 166 E C 1.990 178.603 176.600 0.021 0.000 0.994 166 E CA 1.960 58.370 56.400 0.018 0.000 0.800 166 E CB -0.031 29.677 29.700 0.013 0.000 0.752 166 E HN 0.281 nan 8.360 nan 0.000 0.447 167 T N 0.371 114.939 114.554 0.023 0.000 2.821 167 T HA -0.087 4.263 4.350 0.001 0.000 0.267 167 T C 1.933 176.653 174.700 0.034 0.000 1.046 167 T CA 1.010 63.127 62.100 0.028 0.000 1.139 167 T CB -0.097 68.789 68.868 0.029 0.000 0.871 167 T HN 0.014 nan 8.240 nan 0.000 0.454 168 V N 1.375 121.310 119.914 0.036 0.000 2.343 168 V HA -0.182 3.938 4.120 0.001 0.000 0.247 168 V C 2.738 178.855 176.094 0.039 0.000 1.051 168 V CA 1.964 64.289 62.300 0.042 0.000 1.036 168 V CB -0.807 31.042 31.823 0.044 0.000 0.654 168 V HN 0.493 nan 8.190 nan 0.000 0.451 169 S N -0.559 115.161 115.700 0.033 0.000 2.370 169 S HA -0.287 4.183 4.470 0.001 0.000 0.226 169 S C 2.091 176.708 174.600 0.029 0.000 1.033 169 S CA 2.235 60.453 58.200 0.030 0.000 1.011 169 S CB -0.242 62.973 63.200 0.025 0.000 0.852 169 S HN 0.521 nan 8.310 nan 0.000 0.457 170 K N 1.030 121.447 120.400 0.029 0.000 2.057 170 K HA 0.040 4.361 4.320 0.001 0.000 0.207 170 K C 2.233 178.854 176.600 0.035 0.000 1.049 170 K CA 1.391 57.696 56.287 0.029 0.000 0.931 170 K CB -0.308 32.208 32.500 0.027 0.000 0.714 170 K HN 0.334 nan 8.250 nan 0.000 0.440 171 R N -0.036 120.488 120.500 0.040 0.000 2.091 171 R HA -0.072 4.269 4.340 0.001 0.000 0.238 171 R C 2.353 178.679 176.300 0.043 0.000 1.136 171 R CA 1.744 57.872 56.100 0.046 0.000 0.959 171 R CB -0.504 29.827 30.300 0.052 0.000 0.856 171 R HN 0.171 nan 8.270 nan 0.000 0.437 172 L N 0.378 121.625 121.223 0.040 0.000 2.046 172 L HA -0.176 4.164 4.340 0.001 0.000 0.208 172 L C 2.676 179.565 176.870 0.032 0.000 1.077 172 L CA 1.375 56.237 54.840 0.038 0.000 0.747 172 L CB -0.523 41.558 42.059 0.037 0.000 0.896 172 L HN 0.322 nan 8.230 nan 0.000 0.432 173 E N 0.393 120.610 120.200 0.029 0.000 2.023 173 E HA -0.215 4.135 4.350 0.001 0.000 0.196 173 E C 2.228 178.843 176.600 0.025 0.000 1.003 173 E CA 1.913 58.328 56.400 0.025 0.000 0.809 173 E CB 0.051 29.765 29.700 0.023 0.000 0.755 173 E HN 0.235 nan 8.360 nan 0.000 0.449 174 V N 1.390 121.321 119.914 0.028 0.000 2.332 174 V HA -0.277 3.843 4.120 0.001 0.000 0.248 174 V C 1.807 177.916 176.094 0.026 0.000 1.055 174 V CA 2.333 64.650 62.300 0.028 0.000 1.038 174 V CB -0.724 31.120 31.823 0.036 0.000 0.651 174 V HN 0.306 nan 8.190 nan 0.000 0.450 175 N N -0.818 117.901 118.700 0.031 0.000 2.376 175 N HA 0.022 4.763 4.740 0.001 0.000 0.177 175 N C 1.792 177.317 175.510 0.026 0.000 1.024 175 N CA 0.795 53.863 53.050 0.030 0.000 0.893 175 N CB -0.178 38.333 38.487 0.040 0.000 0.980 175 N HN 0.370 nan 8.380 nan 0.000 0.439 176 M N 0.888 120.504 119.600 0.026 0.000 2.159 176 M HA -0.154 4.327 4.480 0.001 0.000 0.263 176 M C 1.763 178.074 176.300 0.018 0.000 1.063 176 M CA 1.336 56.650 55.300 0.023 0.000 1.110 176 M CB -0.209 32.404 32.600 0.022 0.000 1.374 176 M HN 0.188 nan 8.290 nan 0.000 0.411 177 K N -0.724 119.685 120.400 0.014 0.000 2.486 177 K HA -0.078 4.243 4.320 0.001 0.000 0.194 177 K C 1.291 177.893 176.600 0.004 0.000 1.033 177 K CA 0.750 57.043 56.287 0.009 0.000 1.004 177 K CB 0.037 32.541 32.500 0.008 0.000 0.798 177 K HN 0.320 nan 8.250 nan 0.000 0.495 178 Q N 0.571 120.373 119.800 0.004 0.000 2.384 178 Q HA 0.067 4.407 4.340 0.001 0.000 0.207 178 Q C 1.443 177.443 176.000 0.001 0.000 0.904 178 Q CA 0.710 56.508 55.803 -0.008 0.000 0.933 178 Q CB 0.587 29.317 28.738 -0.013 0.000 1.077 178 Q HN 0.328 nan 8.270 nan 0.000 0.522 179 T N 1.510 116.073 114.554 0.015 0.000 2.643 179 T HA -0.193 4.157 4.350 0.001 0.000 0.264 179 T C 1.799 176.519 174.700 0.033 0.000 1.045 179 T CA 1.681 63.798 62.100 0.028 0.000 1.155 179 T CB -0.025 68.862 68.868 0.031 0.000 0.863 179 T HN 0.116 nan 8.240 nan 0.000 0.420 180 Q N 1.203 121.018 119.800 0.024 0.000 2.084 180 Q HA -0.033 4.307 4.340 0.001 0.000 0.202 180 Q C -0.649 175.366 176.000 0.026 0.000 0.978 180 Q CA 1.636 57.455 55.803 0.026 0.000 0.844 180 Q CB -1.147 27.602 28.738 0.018 0.000 0.898 180 Q HN 0.388 nan 8.270 nan 0.000 0.426 181 P HA -0.152 nan 4.420 nan 0.000 0.218 181 P C 1.048 178.357 177.300 0.016 0.000 1.149 181 P CA 1.123 64.227 63.100 0.007 0.000 0.817 181 P CB -0.011 31.679 31.700 -0.017 0.000 0.785 182 L N -1.160 120.069 121.223 0.011 0.000 2.072 182 L HA -0.094 4.247 4.340 0.001 0.000 0.205 182 L C 2.833 179.793 176.870 0.150 0.000 1.079 182 L CA 1.036 55.896 54.840 0.033 0.000 0.752 182 L CB -0.829 41.266 42.059 0.060 0.000 0.906 182 L HN -0.118 nan 8.230 nan 0.000 0.436 183 L N -0.557 120.742 121.223 0.127 0.000 2.046 183 L HA -0.224 4.116 4.340 0.001 0.000 0.208 183 L C 2.252 179.183 176.870 0.101 0.000 1.077 183 L CA 1.105 56.027 54.840 0.138 0.000 0.747 183 L CB -0.687 41.424 42.059 0.086 0.000 0.896 183 L HN 0.289 nan 8.230 nan 0.000 0.432 184 D N -0.144 120.293 120.400 0.061 0.000 2.117 184 D HA -0.226 4.414 4.640 0.001 0.000 0.197 184 D C 1.929 178.225 176.300 -0.008 0.000 0.987 184 D CA 1.230 55.243 54.000 0.022 0.000 0.829 184 D CB -0.293 40.516 40.800 0.016 0.000 0.961 184 D HN 0.217 nan 8.370 nan 0.000 0.460 185 F N 0.510 120.359 119.950 -0.168 0.000 2.095 185 F HA -0.289 4.239 4.527 0.000 0.000 0.298 185 F C 1.991 177.563 175.800 -0.379 0.000 1.104 185 F CA 1.466 59.281 58.000 -0.310 0.000 1.232 185 F CB -0.231 38.493 39.000 -0.461 0.000 0.987 185 F HN -0.077 nan 8.300 nan 0.000 0.475 186 Y N -0.987 119.326 120.300 0.023 0.000 2.420 186 Y HA -0.005 4.545 4.550 0.001 0.000 0.292 186 Y C 2.835 178.551 175.900 -0.307 0.000 1.119 186 Y CA 1.017 58.991 58.100 -0.211 0.000 1.229 186 Y CB -1.095 37.357 38.460 -0.013 0.000 1.026 186 Y HN 0.115 nan 8.280 nan 0.000 0.554 187 S N -0.196 115.485 115.700 -0.033 0.000 2.383 187 S HA -0.185 4.285 4.470 0.001 0.000 0.227 187 S C 2.184 176.704 174.600 -0.134 0.000 1.026 187 S CA 1.276 59.441 58.200 -0.058 0.000 0.981 187 S CB -0.192 62.997 63.200 -0.018 0.000 0.818 187 S HN 0.454 nan 8.310 nan 0.000 0.472 188 E N 0.881 120.968 120.200 -0.188 0.000 2.150 188 E HA -0.117 4.233 4.350 0.001 0.000 0.193 188 E C 1.663 178.105 176.600 -0.263 0.000 0.985 188 E CA 0.901 57.174 56.400 -0.211 0.000 0.814 188 E CB -0.080 29.472 29.700 -0.247 0.000 0.752 188 E HN 0.325 nan 8.360 nan 0.000 0.466 189 K N -0.685 119.476 120.400 -0.399 0.000 2.217 189 K HA -0.039 4.282 4.320 0.001 0.000 0.202 189 K C 1.419 177.823 176.600 -0.326 0.000 1.051 189 K CA 0.953 56.970 56.287 -0.449 0.000 0.952 189 K CB -0.104 31.896 32.500 -0.833 0.000 0.736 189 K HN 0.331 nan 8.250 nan 0.000 0.453 190 G N 1.175 109.805 108.800 -0.283 0.000 2.141 190 G HA2 -0.272 3.688 3.960 0.001 0.000 0.231 190 G HA3 -0.272 3.688 3.960 0.001 0.000 0.231 190 G C 0.193 175.079 174.900 -0.023 0.000 0.984 190 G CA 0.388 45.421 45.100 -0.112 0.000 0.660 190 G HN 0.454 nan 8.290 nan 0.000 0.525 191 Y N -1.738 118.558 120.300 -0.007 0.000 2.672 191 Y HA 0.771 5.321 4.550 0.000 0.000 0.272 191 Y C 0.285 176.212 175.900 0.044 0.000 1.055 191 Y CA -1.330 56.734 58.100 -0.059 0.000 1.151 191 Y CB 0.090 38.433 38.460 -0.195 0.000 1.190 191 Y HN 0.258 nan 8.280 nan 0.000 0.574 192 L N 2.701 124.001 121.223 0.129 0.000 2.292 192 L HA 0.901 5.241 4.340 0.001 0.000 0.284 192 L C -0.405 176.564 176.870 0.166 0.000 1.065 192 L CA -0.781 54.148 54.840 0.148 0.000 0.806 192 L CB 1.208 43.333 42.059 0.111 0.000 1.175 192 L HN 0.347 nan 8.230 nan 0.000 0.431 193 A N 4.649 127.562 122.820 0.155 0.000 2.343 193 A HA 0.664 4.984 4.320 0.001 0.000 0.308 193 A C -1.017 176.590 177.584 0.039 0.000 1.092 193 A CA -0.795 51.297 52.037 0.091 0.000 0.751 193 A CB 0.628 19.650 19.000 0.036 0.000 1.203 193 A HN 0.736 nan 8.150 nan 0.000 0.452 194 N N 1.175 119.887 118.700 0.021 0.000 2.421 194 N HA 0.519 5.259 4.740 0.001 0.000 0.285 194 N C -1.175 174.328 175.510 -0.011 0.000 1.027 194 N CA -0.155 52.902 53.050 0.011 0.000 0.918 194 N CB 2.110 40.607 38.487 0.017 0.000 1.152 194 N HN 0.329 nan 8.380 nan 0.000 0.485 195 V N 2.255 122.160 119.914 -0.014 0.000 2.540 195 V HA 0.205 4.325 4.120 0.001 0.000 0.302 195 V C 0.150 176.233 176.094 -0.018 0.000 1.035 195 V CA -1.028 61.256 62.300 -0.027 0.000 0.873 195 V CB 1.923 33.723 31.823 -0.037 0.000 0.992 195 V HN 0.586 nan 8.190 nan 0.000 0.428 196 N N 3.475 122.161 118.700 -0.023 0.000 2.406 196 N HA 0.149 4.889 4.740 0.001 0.000 0.265 196 N C 1.003 176.498 175.510 -0.026 0.000 1.203 196 N CA 0.533 53.569 53.050 -0.023 0.000 0.945 196 N CB 1.436 39.908 38.487 -0.026 0.000 1.165 196 N HN 0.826 nan 8.380 nan 0.000 0.485 197 G N 2.434 111.219 108.800 -0.024 0.000 3.042 197 G HA2 -0.054 3.906 3.960 0.001 0.000 0.212 197 G HA3 -0.054 3.906 3.960 0.001 0.000 0.212 197 G C 0.451 175.319 174.900 -0.054 0.000 1.166 197 G CA -0.079 45.004 45.100 -0.028 0.000 0.767 197 G HN 0.638 nan 8.290 nan 0.000 0.546 198 Q N 0.535 120.298 119.800 -0.061 0.000 2.823 198 Q HA 0.338 4.678 4.340 0.001 0.000 0.370 198 Q C 0.227 176.168 176.000 -0.098 0.000 1.110 198 Q CA -0.055 55.692 55.803 -0.093 0.000 0.990 198 Q CB 0.264 28.954 28.738 -0.079 0.000 1.383 198 Q HN 0.315 nan 8.270 nan 0.000 0.430 199 R N -0.761 119.683 120.500 -0.093 0.000 2.846 199 R HA 0.308 4.649 4.340 0.001 0.000 0.263 199 R C -1.078 175.172 176.300 -0.083 0.000 1.080 199 R CA -1.045 55.007 56.100 -0.079 0.000 0.961 199 R CB 1.019 31.290 30.300 -0.049 0.000 1.231 199 R HN 0.191 nan 8.270 nan 0.000 0.465 200 D N 0.993 121.358 120.400 -0.059 0.000 2.423 200 D HA 0.013 4.654 4.640 0.001 0.000 0.238 200 D C 1.492 177.781 176.300 -0.020 0.000 1.142 200 D CA 0.383 54.357 54.000 -0.042 0.000 0.884 200 D CB 0.716 41.505 40.800 -0.017 0.000 1.199 200 D HN 0.408 nan 8.370 nan 0.000 0.438 201 I N 0.854 121.417 120.570 -0.012 0.000 2.145 201 I HA -0.347 3.823 4.170 0.001 0.000 0.244 201 I C 2.260 178.405 176.117 0.047 0.000 1.075 201 I CA 1.314 62.619 61.300 0.008 0.000 1.332 201 I CB -0.199 37.802 38.000 0.000 0.000 1.033 201 I HN 0.275 nan 8.210 nan 0.000 0.410 202 Q N 0.096 119.924 119.800 0.046 0.000 2.297 202 Q HA -0.146 4.195 4.340 0.001 0.000 0.204 202 Q C 1.670 177.719 176.000 0.083 0.000 0.962 202 Q CA 1.139 56.994 55.803 0.087 0.000 0.879 202 Q CB -0.353 28.422 28.738 0.061 0.000 0.947 202 Q HN 0.565 nan 8.270 nan 0.000 0.462 203 D N -0.324 120.099 120.400 0.038 0.000 2.162 203 D HA -0.062 4.579 4.640 0.001 0.000 0.203 203 D C 1.954 178.260 176.300 0.009 0.000 0.967 203 D CA 0.555 54.563 54.000 0.013 0.000 0.840 203 D CB 0.418 41.215 40.800 -0.005 0.000 0.972 203 D HN 0.038 nan 8.370 nan 0.000 0.482 204 V N 0.823 120.751 119.914 0.024 0.000 2.307 204 V HA -0.250 3.871 4.120 0.001 0.000 0.245 204 V C 2.254 178.375 176.094 0.045 0.000 1.045 204 V CA 1.215 63.527 62.300 0.020 0.000 1.024 204 V CB -0.633 31.205 31.823 0.024 0.000 0.651 204 V HN 0.150 nan 8.190 nan 0.000 0.449 205 Y N 1.523 121.804 120.300 -0.030 0.000 2.274 205 Y HA -0.192 4.358 4.550 0.000 0.000 0.290 205 Y C 2.344 178.229 175.900 -0.024 0.000 1.145 205 Y CA 0.963 59.048 58.100 -0.025 0.000 1.203 205 Y CB -0.626 37.822 38.460 -0.019 0.000 0.984 205 Y HN 0.161 nan 8.280 nan 0.000 0.533 206 A N 0.077 122.828 122.820 -0.115 0.000 1.908 206 A HA -0.214 4.107 4.320 0.001 0.000 0.218 206 A C 1.920 179.378 177.584 -0.211 0.000 1.181 206 A CA 2.146 54.078 52.037 -0.174 0.000 0.627 206 A CB -0.775 18.186 19.000 -0.065 0.000 0.818 206 A HN 0.496 nan 8.150 nan 0.000 0.445 207 D N -0.553 119.754 120.400 -0.155 0.000 2.183 207 D HA -0.046 4.594 4.640 0.001 0.000 0.203 207 D C 2.027 178.207 176.300 -0.199 0.000 0.969 207 D CA 1.148 55.060 54.000 -0.145 0.000 0.842 207 D CB -0.396 40.347 40.800 -0.095 0.000 0.957 207 D HN 0.227 nan 8.370 nan 0.000 0.484 208 V N 0.902 120.679 119.914 -0.229 0.000 2.307 208 V HA -0.214 3.906 4.120 0.001 0.000 0.245 208 V C 2.403 178.292 176.094 -0.342 0.000 1.045 208 V CA 1.489 63.644 62.300 -0.242 0.000 1.024 208 V CB -0.386 31.355 31.823 -0.137 0.000 0.651 208 V HN 0.148 nan 8.190 nan 0.000 0.449 209 K N -0.193 119.885 120.400 -0.537 0.000 2.147 209 K HA -0.218 4.102 4.320 0.001 0.000 0.205 209 K C 1.707 178.160 176.600 -0.245 0.000 1.049 209 K CA 1.541 57.570 56.287 -0.429 0.000 0.936 209 K CB -0.193 31.953 32.500 -0.590 0.000 0.722 209 K HN 0.404 nan 8.250 nan 0.000 0.446 210 D N 0.695 120.953 120.400 -0.236 0.000 2.263 210 D HA -0.128 4.513 4.640 0.001 0.000 0.208 210 D C 1.506 177.685 176.300 -0.201 0.000 0.971 210 D CA 0.871 54.767 54.000 -0.173 0.000 0.867 210 D CB 0.126 40.837 40.800 -0.148 0.000 0.929 210 D HN 0.288 nan 8.370 nan 0.000 0.492 211 L N -0.536 120.511 121.223 -0.292 0.000 2.477 211 L HA 0.004 4.344 4.340 0.001 0.000 0.220 211 L C 1.362 177.990 176.870 -0.402 0.000 1.106 211 L CA 0.039 54.603 54.840 -0.459 0.000 0.851 211 L CB 0.197 41.844 42.059 -0.687 0.000 0.994 211 L HN -0.011 nan 8.230 nan 0.000 0.462 212 L N -0.155 120.895 121.223 -0.289 0.000 2.558 212 L HA 0.205 4.545 4.340 0.001 0.000 0.225 212 L C 1.477 178.233 176.870 -0.189 0.000 1.128 212 L CA 0.145 54.810 54.840 -0.291 0.000 0.868 212 L CB -1.224 40.560 42.059 -0.458 0.000 1.006 212 L HN 0.023 nan 8.230 nan 0.000 0.454 213 G N -1.088 107.659 108.800 -0.088 0.000 2.441 213 G HA2 0.384 4.345 3.960 0.001 0.000 0.243 213 G HA3 0.384 4.345 3.960 0.001 0.000 0.243 213 G C 1.047 175.937 174.900 -0.017 0.000 1.281 213 G CA 0.269 45.356 45.100 -0.022 0.000 0.854 213 G HN 0.452 nan 8.290 nan 0.000 0.560 214 G N 0.514 109.312 108.800 -0.003 0.000 2.143 214 G HA2 -0.243 3.717 3.960 0.001 0.000 0.248 214 G HA3 -0.243 3.717 3.960 0.001 0.000 0.248 214 G C 0.623 175.512 174.900 -0.020 0.000 0.991 214 G CA 0.390 45.488 45.100 -0.003 0.000 0.689 214 G HN 0.820 nan 8.290 nan 0.000 0.522 215 L N -0.247 120.947 121.223 -0.048 0.000 2.978 215 L HA 0.414 4.754 4.340 0.001 0.000 0.239 215 L C 0.964 177.791 176.870 -0.072 0.000 1.293 215 L CA -0.064 54.730 54.840 -0.076 0.000 1.085 215 L CB -0.155 41.828 42.059 -0.126 0.000 1.432 215 L HN 0.350 nan 8.230 nan 0.000 0.512 216 K N 0.000 120.380 120.400 -0.033 0.000 2.780 216 K HA 0.000 4.320 4.320 0.001 0.000 0.191 216 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 216 K CB 0.000 32.485 32.500 -0.025 0.000 1.064 216 K HN 0.000 nan 8.250 nan 0.000 0.543