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 1fq6_1_A DATA FIRST_RESID 0 DATA SEQUENCE GGHDVPLTNY LNAQYYTDIT LGTPPQNFKV ILDTGSSNLW VPSNEcGSLA DATA SEQUENCE cFLHSKYDHE ASSSYKANGT EFAIQYGTGS LEGYISQDTL SIGDLTIPKQ DATA SEQUENCE DFAEATSEPG LTFAFGKFDG ILGLGYDTIS VDKVVPPFYN AIQQDLLDEK DATA SEQUENCE RFAFYLGDTT ENGGEATFGG IDESKFKGDI TWLPVRRKAY WEVKFEGIGL DATA SEQUENCE GDEYAELESH GXAAIDTGTS LITLPSGLAE MINAEIGAKK GWTGQYTLDc DATA SEQUENCE NTRDNLPDLI FNFNGYNFTI GPYDYTLEVS GScISAITPM DFPEPVGPLA DATA SEQUENCE IVGDAFLRKY YSIYDIGNNA VGLAKAI 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 0 G C 0.000 174.800 174.900 -0.166 0.000 0.946 0 G CA 0.000 45.051 45.100 -0.082 0.000 0.502 1 G N -0.393 108.338 108.800 -0.116 0.000 2.606 1 G HA2 0.494 4.454 3.960 -0.001 0.000 0.252 1 G HA3 0.494 4.454 3.960 -0.001 0.000 0.252 1 G C -0.824 173.924 174.900 -0.254 0.000 1.206 1 G CA -0.377 44.666 45.100 -0.095 0.000 0.861 1 G HN 0.421 nan 8.290 nan 0.000 0.561 2 H N 0.212 119.363 119.070 0.134 0.000 2.887 2 H HA 0.247 4.803 4.556 -0.001 0.000 0.300 2 H C -0.918 174.505 175.328 0.159 0.000 1.038 2 H CA -0.741 55.397 56.048 0.150 0.000 1.352 2 H CB 1.081 30.965 29.762 0.203 0.000 1.473 2 H HN 0.327 nan 8.280 nan 0.000 0.503 3 D N 2.773 123.286 120.400 0.188 0.000 2.210 3 D HA 0.241 4.880 4.640 -0.001 0.000 0.249 3 D C -0.254 176.124 176.300 0.131 0.000 1.078 3 D CA -0.423 53.649 54.000 0.120 0.000 0.875 3 D CB 2.659 43.494 40.800 0.058 0.000 1.175 3 D HN 0.255 nan 8.370 nan 0.000 0.440 4 V N 1.459 121.438 119.914 0.108 0.000 2.531 4 V HA 0.544 4.664 4.120 -0.001 0.000 0.301 4 V C -2.892 173.230 176.094 0.046 0.000 1.034 4 V CA -2.176 60.183 62.300 0.099 0.000 0.865 4 V CB 2.466 34.385 31.823 0.160 0.000 0.995 4 V HN 0.290 nan 8.190 nan 0.000 0.424 5 P HA 0.449 nan 4.420 nan 0.000 0.288 5 P C -0.962 176.368 177.300 0.049 0.000 1.267 5 P CA -0.350 62.779 63.100 0.049 0.000 0.815 5 P CB 1.138 32.866 31.700 0.046 0.000 0.989 6 L N 1.986 123.251 121.223 0.069 0.000 2.309 6 L HA 0.400 4.740 4.340 -0.001 0.000 0.282 6 L C 0.611 177.488 176.870 0.010 0.000 1.036 6 L CA -0.396 54.488 54.840 0.073 0.000 0.806 6 L CB 1.300 43.472 42.059 0.188 0.000 1.220 6 L HN 0.241 nan 8.230 nan 0.000 0.429 7 T N 2.149 116.594 114.554 -0.180 0.000 2.806 7 T HA 0.185 4.534 4.350 -0.001 0.000 0.290 7 T C -0.057 174.387 174.700 -0.426 0.000 0.966 7 T CA -0.381 61.520 62.100 -0.332 0.000 1.060 7 T CB 0.758 69.273 68.868 -0.588 0.000 0.927 7 T HN 0.410 nan 8.240 nan 0.000 0.485 8 N N 2.121 120.657 118.700 -0.275 0.000 2.400 8 N HA 0.170 4.909 4.740 -0.001 0.000 0.288 8 N C -1.680 173.720 175.510 -0.183 0.000 1.024 8 N CA -0.657 52.130 53.050 -0.439 0.000 0.894 8 N CB 0.759 39.026 38.487 -0.366 0.000 1.173 8 N HN 0.598 nan 8.380 nan 0.000 0.487 9 Y N 5.768 125.902 120.300 -0.277 0.000 2.854 9 Y HA 0.373 4.922 4.550 -0.001 0.000 0.330 9 Y C -0.225 175.643 175.900 -0.053 0.000 1.037 9 Y CA -0.800 57.271 58.100 -0.049 0.000 1.263 9 Y CB -0.115 38.437 38.460 0.154 0.000 1.120 9 Y HN 0.465 nan 8.280 nan 0.000 0.532 10 L N 3.774 124.721 121.223 -0.459 0.000 3.898 10 L HA -0.359 3.980 4.340 -0.001 0.000 0.407 10 L C 0.398 177.139 176.870 -0.217 0.000 1.207 10 L CA 0.901 55.501 54.840 -0.400 0.000 0.931 10 L CB -2.461 39.231 42.059 -0.610 0.000 2.014 10 L HN 0.833 nan 8.230 nan 0.000 0.858 11 N N -3.244 115.340 118.700 -0.194 0.000 2.693 11 N HA -0.261 4.478 4.740 -0.001 0.000 0.249 11 N C 1.193 176.704 175.510 0.001 0.000 1.119 11 N CA 1.617 54.620 53.050 -0.079 0.000 0.717 11 N CB -1.030 37.468 38.487 0.018 0.000 1.071 11 N HN 0.790 nan 8.380 nan 0.000 0.555 12 A N -0.909 121.883 122.820 -0.047 0.000 2.026 12 A HA 0.169 4.488 4.320 -0.001 0.000 0.201 12 A C 0.455 178.133 177.584 0.157 0.000 1.318 12 A CA 0.427 52.511 52.037 0.079 0.000 0.857 12 A CB 0.496 19.542 19.000 0.077 0.000 0.939 12 A HN 0.292 nan 8.150 nan 0.000 0.476 13 Q N -0.838 119.029 119.800 0.112 0.000 2.331 13 Q HA 0.609 4.949 4.340 -0.001 0.000 0.272 13 Q C -2.107 173.912 176.000 0.031 0.000 1.062 13 Q CA -0.572 55.371 55.803 0.233 0.000 0.806 13 Q CB 1.960 30.971 28.738 0.454 0.000 1.312 13 Q HN 0.372 nan 8.270 nan 0.000 0.431 14 Y N 1.841 122.245 120.300 0.173 0.000 2.326 14 Y HA 0.451 5.000 4.550 -0.001 0.000 0.331 14 Y C -0.882 175.089 175.900 0.118 0.000 0.962 14 Y CA -0.898 57.244 58.100 0.071 0.000 1.167 14 Y CB 1.019 39.513 38.460 0.056 0.000 1.148 14 Y HN 0.572 nan 8.280 nan 0.000 0.463 15 Y N -0.568 119.850 120.300 0.196 0.000 2.609 15 Y HA 0.896 5.445 4.550 -0.001 0.000 0.342 15 Y C -0.520 175.454 175.900 0.124 0.000 1.058 15 Y CA -1.288 56.893 58.100 0.135 0.000 1.055 15 Y CB 1.781 40.321 38.460 0.132 0.000 1.292 15 Y HN 0.442 nan 8.280 nan 0.000 0.476 16 T N -0.600 114.116 114.554 0.270 0.000 2.773 16 T HA 0.358 4.707 4.350 -0.001 0.000 0.278 16 T C -1.825 172.989 174.700 0.191 0.000 1.011 16 T CA -0.730 61.476 62.100 0.176 0.000 1.014 16 T CB 1.295 70.234 68.868 0.118 0.000 1.293 16 T HN 0.765 nan 8.240 nan 0.000 0.554 17 D N 1.772 122.247 120.400 0.126 0.000 2.414 17 D HA 0.466 5.106 4.640 -0.001 0.000 0.232 17 D C -0.275 176.063 176.300 0.063 0.000 1.070 17 D CA -0.119 53.943 54.000 0.104 0.000 0.839 17 D CB 0.956 41.807 40.800 0.085 0.000 1.079 17 D HN 0.499 nan 8.370 nan 0.000 0.521 18 I N -0.794 119.812 120.570 0.060 0.000 3.023 18 I HA 0.633 4.803 4.170 -0.001 0.000 0.312 18 I C 0.203 176.360 176.117 0.067 0.000 1.056 18 I CA -0.689 60.620 61.300 0.016 0.000 1.033 18 I CB 1.930 39.898 38.000 -0.053 0.000 1.233 18 I HN 0.093 nan 8.210 nan 0.000 0.462 19 T N 1.337 115.911 114.554 0.035 0.000 2.908 19 T HA 0.789 5.138 4.350 -0.001 0.000 0.290 19 T C -0.854 173.887 174.700 0.068 0.000 1.034 19 T CA -0.702 61.450 62.100 0.087 0.000 1.010 19 T CB 1.637 70.531 68.868 0.043 0.000 1.068 19 T HN 0.504 nan 8.240 nan 0.000 0.481 20 L N 1.557 122.894 121.223 0.190 0.000 2.410 20 L HA 0.812 5.151 4.340 -0.001 0.000 0.270 20 L C 0.618 177.636 176.870 0.246 0.000 0.983 20 L CA 0.819 55.717 54.840 0.097 0.000 0.822 20 L CB 0.883 42.882 42.059 -0.101 0.000 1.285 20 L HN 1.464 nan 8.230 nan 0.000 0.409 21 G N 2.575 111.505 108.800 0.217 0.000 2.746 21 G HA2 -0.042 3.918 3.960 -0.001 0.000 0.685 21 G HA3 -0.042 3.918 3.960 -0.001 0.000 0.685 21 G C -0.719 174.274 174.900 0.154 0.000 1.350 21 G CA -0.487 44.770 45.100 0.263 0.000 0.837 21 G HN 0.650 nan 8.290 nan 0.000 0.564 22 T N 3.541 118.179 114.554 0.140 0.000 2.906 22 T HA 0.650 4.999 4.350 -0.001 0.000 0.302 22 T C -2.112 172.631 174.700 0.072 0.000 1.002 22 T CA -0.458 61.696 62.100 0.089 0.000 0.988 22 T CB 2.529 71.446 68.868 0.082 0.000 0.972 22 T HN 0.702 nan 8.240 nan 0.000 0.447 23 P HA 0.187 nan 4.420 nan 0.000 0.271 23 P C -2.723 174.604 177.300 0.045 0.000 1.233 23 P CA -1.350 61.772 63.100 0.035 0.000 0.789 23 P CB -0.322 31.387 31.700 0.015 0.000 0.951 24 P HA 0.107 nan 4.420 nan 0.000 0.276 24 P C -0.755 176.551 177.300 0.011 0.000 1.235 24 P CA 0.201 63.328 63.100 0.044 0.000 0.772 24 P CB 0.540 32.256 31.700 0.026 0.000 0.871 25 Q N 2.441 122.261 119.800 0.033 0.000 2.307 25 Q HA 0.419 4.758 4.340 -0.001 0.000 0.262 25 Q C -0.564 175.287 176.000 -0.249 0.000 0.961 25 Q CA -0.702 55.033 55.803 -0.114 0.000 0.882 25 Q CB 1.293 29.974 28.738 -0.095 0.000 1.264 25 Q HN 0.393 nan 8.270 nan 0.000 0.446 26 N N 2.020 120.485 118.700 -0.392 0.000 2.499 26 N HA 0.446 5.185 4.740 -0.001 0.000 0.281 26 N C -1.577 173.604 175.510 -0.549 0.000 1.098 26 N CA -0.094 52.770 53.050 -0.310 0.000 0.979 26 N CB 0.556 38.954 38.487 -0.148 0.000 1.121 26 N HN 0.315 nan 8.380 nan 0.000 0.466 27 F N 0.588 120.512 119.950 -0.044 0.000 2.613 27 F HA 0.446 4.973 4.527 -0.001 0.000 0.310 27 F C -0.273 175.505 175.800 -0.037 0.000 1.085 27 F CA -1.076 56.891 58.000 -0.055 0.000 0.945 27 F CB 1.313 40.255 39.000 -0.097 0.000 1.298 27 F HN 0.060 nan 8.300 nan 0.000 0.455 28 K N 2.602 123.100 120.400 0.163 0.000 2.263 28 K HA 0.693 5.013 4.320 -0.001 0.000 0.272 28 K C -0.929 175.715 176.600 0.074 0.000 1.033 28 K CA -0.656 55.710 56.287 0.133 0.000 0.884 28 K CB 2.007 34.542 32.500 0.059 0.000 1.107 28 K HN 0.559 nan 8.250 nan 0.000 0.460 29 V N 0.232 120.189 119.914 0.072 0.000 2.960 29 V HA 0.562 4.682 4.120 -0.001 0.000 0.315 29 V C -0.019 176.064 176.094 -0.018 0.000 1.087 29 V CA -1.246 61.013 62.300 -0.068 0.000 0.982 29 V CB 1.631 33.340 31.823 -0.190 0.000 1.039 29 V HN 0.627 nan 8.190 nan 0.000 0.437 30 I N 2.679 123.116 120.570 -0.222 0.000 2.395 30 I HA 0.308 4.478 4.170 -0.001 0.000 0.289 30 I C -0.322 175.730 176.117 -0.107 0.000 1.023 30 I CA -0.367 60.829 61.300 -0.174 0.000 1.350 30 I CB 1.323 39.034 38.000 -0.481 0.000 1.409 30 I HN 0.489 nan 8.210 nan 0.000 0.507 31 L N 6.138 127.379 121.223 0.031 0.000 2.288 31 L HA 0.247 4.586 4.340 -0.001 0.000 0.283 31 L C -0.379 176.481 176.870 -0.016 0.000 1.072 31 L CA -0.396 54.487 54.840 0.072 0.000 0.862 31 L CB 0.327 42.554 42.059 0.281 0.000 1.245 31 L HN 0.500 nan 8.230 nan 0.000 0.432 32 D N 1.961 122.321 120.400 -0.066 0.000 2.380 32 D HA 0.061 4.700 4.640 -0.001 0.000 0.230 32 D C 1.314 177.597 176.300 -0.028 0.000 1.154 32 D CA -0.237 53.720 54.000 -0.071 0.000 0.859 32 D CB 1.322 42.101 40.800 -0.035 0.000 1.045 32 D HN 0.540 nan 8.370 nan 0.000 0.495 33 T N -0.042 114.449 114.554 -0.104 0.000 3.148 33 T HA 0.130 4.479 4.350 -0.001 0.000 0.253 33 T C 1.408 176.244 174.700 0.227 0.000 1.134 33 T CA 0.120 62.235 62.100 0.025 0.000 1.051 33 T CB 0.188 68.897 68.868 -0.265 0.000 0.959 33 T HN 0.284 nan 8.240 nan 0.000 0.525 34 G N -0.320 108.574 108.800 0.158 0.000 3.277 34 G HA2 0.458 4.417 3.960 -0.001 0.000 0.243 34 G HA3 0.458 4.417 3.960 -0.001 0.000 0.243 34 G C 0.088 175.175 174.900 0.312 0.000 1.107 34 G CA -0.359 44.876 45.100 0.226 0.000 0.771 34 G HN 0.478 nan 8.290 nan 0.000 0.544 35 S N -1.296 114.573 115.700 0.282 0.000 2.667 35 S HA 0.651 5.121 4.470 -0.001 0.000 0.292 35 S C 0.347 175.087 174.600 0.234 0.000 1.126 35 S CA -0.449 57.932 58.200 0.301 0.000 0.881 35 S CB 1.973 65.402 63.200 0.382 0.000 1.132 35 S HN -0.020 nan 8.310 nan 0.000 0.492 36 S N 0.945 116.769 115.700 0.207 0.000 2.893 36 S HA 0.300 4.769 4.470 -0.001 0.000 0.258 36 S C -0.354 174.333 174.600 0.145 0.000 1.034 36 S CA -0.413 57.879 58.200 0.153 0.000 1.167 36 S CB 0.030 63.289 63.200 0.097 0.000 1.137 36 S HN 0.651 nan 8.310 nan 0.000 0.650 37 N N 0.984 119.812 118.700 0.213 0.000 2.404 37 N HA 0.684 5.424 4.740 -0.001 0.000 0.297 37 N C -1.305 174.311 175.510 0.177 0.000 1.163 37 N CA -0.672 52.513 53.050 0.225 0.000 0.864 37 N CB 1.330 40.063 38.487 0.410 0.000 1.247 37 N HN 0.056 nan 8.380 nan 0.000 0.510 38 L N 1.851 123.125 121.223 0.085 0.000 2.334 38 L HA 0.712 5.052 4.340 -0.001 0.000 0.273 38 L C -1.594 175.296 176.870 0.033 0.000 1.013 38 L CA -0.459 54.370 54.840 -0.018 0.000 0.816 38 L CB 0.875 42.895 42.059 -0.067 0.000 1.278 38 L HN 0.694 nan 8.230 nan 0.000 0.431 39 W N 4.590 125.771 121.300 -0.198 0.000 3.298 39 W HA 0.635 5.295 4.660 -0.001 0.000 0.302 39 W C -2.274 174.069 176.519 -0.293 0.000 1.255 39 W CA -0.813 56.387 57.345 -0.242 0.000 1.196 39 W CB 0.432 29.746 29.460 -0.243 0.000 1.364 39 W HN 0.668 nan 8.180 nan 0.000 0.566 40 V N -1.537 118.455 119.914 0.130 0.000 3.114 40 V HA 0.730 4.849 4.120 -0.001 0.000 0.308 40 V C -2.771 173.456 176.094 0.221 0.000 1.168 40 V CA -2.801 59.464 62.300 -0.059 0.000 1.015 40 V CB 1.821 33.194 31.823 -0.751 0.000 1.050 40 V HN 0.355 nan 8.190 nan 0.000 0.433 41 P HA 0.279 nan 4.420 nan 0.000 0.271 41 P C -0.222 177.182 177.300 0.173 0.000 1.218 41 P CA 0.346 63.576 63.100 0.216 0.000 0.780 41 P CB 1.144 32.979 31.700 0.224 0.000 0.901 42 S N 1.073 116.832 115.700 0.098 0.000 2.693 42 S HA 0.169 4.638 4.470 -0.001 0.000 0.276 42 S C 1.355 175.985 174.600 0.050 0.000 1.192 42 S CA -0.595 57.646 58.200 0.068 0.000 0.994 42 S CB 0.082 63.272 63.200 -0.016 0.000 1.012 42 S HN 0.474 nan 8.310 nan 0.000 0.550 43 N N 0.987 119.679 118.700 -0.014 0.000 2.461 43 N HA 0.015 4.755 4.740 -0.001 0.000 0.188 43 N C 0.532 176.043 175.510 0.001 0.000 1.134 43 N CA 0.471 53.506 53.050 -0.024 0.000 0.878 43 N CB -0.148 38.289 38.487 -0.083 0.000 0.972 43 N HN 0.597 nan 8.380 nan 0.000 0.456 44 E N -0.466 119.748 120.200 0.022 0.000 2.437 44 E HA 0.102 4.451 4.350 -0.001 0.000 0.189 44 E C -0.671 175.969 176.600 0.067 0.000 1.054 44 E CA -0.279 56.156 56.400 0.058 0.000 0.874 44 E CB 0.077 29.842 29.700 0.109 0.000 1.011 44 E HN 0.393 nan 8.360 nan 0.000 0.474 45 c N -0.547 118.091 118.600 0.064 0.000 2.281 45 c HA 0.637 5.207 4.570 -0.001 0.000 0.325 45 c C 1.475 175.618 174.090 0.089 0.000 1.282 45 c CA -0.500 55.874 56.329 0.075 0.000 1.640 45 c CB 0.234 42.787 42.510 0.072 0.000 2.288 45 c HN 0.430 nan 8.230 nan 0.000 0.507 46 G N 4.427 113.279 108.800 0.086 0.000 3.284 46 G HA2 0.248 4.208 3.960 -0.001 0.000 0.236 46 G HA3 0.248 4.208 3.960 -0.001 0.000 0.236 46 G C 0.509 175.469 174.900 0.100 0.000 1.158 46 G CA 0.108 45.265 45.100 0.096 0.000 0.774 46 G HN 0.813 nan 8.290 nan 0.000 0.545 47 S N 0.067 115.831 115.700 0.106 0.000 2.617 47 S HA 0.222 4.691 4.470 -0.001 0.000 0.259 47 S C 1.385 176.058 174.600 0.120 0.000 1.301 47 S CA -0.407 57.854 58.200 0.101 0.000 0.984 47 S CB 1.323 64.589 63.200 0.110 0.000 0.954 47 S HN 0.244 nan 8.310 nan 0.000 0.572 48 L N 0.505 121.774 121.223 0.078 0.000 2.109 48 L HA 0.151 4.490 4.340 -0.001 0.000 0.207 48 L C 2.249 179.199 176.870 0.135 0.000 1.086 48 L CA 1.950 56.823 54.840 0.055 0.000 0.760 48 L CB -1.319 40.713 42.059 -0.044 0.000 0.910 48 L HN 0.749 nan 8.230 nan 0.000 0.437 49 A N -0.737 122.181 122.820 0.163 0.000 1.933 49 A HA -0.213 4.106 4.320 -0.001 0.000 0.218 49 A C 2.360 180.153 177.584 0.349 0.000 1.175 49 A CA 1.848 54.046 52.037 0.268 0.000 0.628 49 A CB -1.533 17.665 19.000 0.329 0.000 0.814 49 A HN 0.660 nan 8.150 nan 0.000 0.444 50 c N -2.016 116.739 118.600 0.259 0.000 2.440 50 c HA -0.012 4.557 4.570 -0.001 0.000 0.278 50 c C 2.405 176.613 174.090 0.197 0.000 1.295 50 c CA 0.860 57.323 56.329 0.223 0.000 1.738 50 c CB -1.534 41.074 42.510 0.163 0.000 1.987 50 c HN 0.723 nan 8.230 nan 0.000 0.492 51 F N 1.469 121.447 119.950 0.047 0.000 2.146 51 F HA -0.038 4.488 4.527 -0.001 0.000 0.298 51 F C 1.812 177.586 175.800 -0.043 0.000 1.096 51 F CA 1.563 59.564 58.000 0.002 0.000 1.275 51 F CB -0.516 38.475 39.000 -0.014 0.000 1.008 51 F HN 0.092 nan 8.300 nan 0.000 0.480 52 L N -0.803 120.557 121.223 0.228 0.000 2.478 52 L HA -0.012 4.328 4.340 -0.001 0.000 0.223 52 L C 0.210 176.852 176.870 -0.382 0.000 1.140 52 L CA 0.382 55.173 54.840 -0.081 0.000 0.842 52 L CB -0.660 41.310 42.059 -0.148 0.000 0.953 52 L HN 0.142 nan 8.230 nan 0.000 0.452 53 H N -2.713 116.331 119.070 -0.043 0.000 2.771 53 H HA 0.384 4.939 4.556 -0.001 0.000 0.344 53 H C 0.176 175.471 175.328 -0.055 0.000 1.260 53 H CA -0.828 55.187 56.048 -0.056 0.000 1.276 53 H CB 1.000 30.749 29.762 -0.021 0.000 1.881 53 H HN -0.201 nan 8.280 nan 0.000 0.615 54 S N 0.558 116.327 115.700 0.116 0.000 2.579 54 S HA 0.193 4.662 4.470 -0.001 0.000 0.275 54 S C -0.299 174.392 174.600 0.152 0.000 1.345 54 S CA -0.099 58.114 58.200 0.021 0.000 1.031 54 S CB 0.220 63.359 63.200 -0.102 0.000 0.892 54 S HN 0.335 nan 8.310 nan 0.000 0.529 55 K N 0.948 121.410 120.400 0.103 0.000 2.422 55 K HA 0.307 4.627 4.320 -0.001 0.000 0.251 55 K C -1.461 175.321 176.600 0.304 0.000 0.933 55 K CA -0.659 55.762 56.287 0.223 0.000 0.798 55 K CB 1.857 34.405 32.500 0.081 0.000 1.238 55 K HN 0.639 nan 8.250 nan 0.000 0.428 56 Y N 2.104 122.580 120.300 0.293 0.000 2.336 56 Y HA 0.172 4.721 4.550 -0.001 0.000 0.335 56 Y C -0.579 175.320 175.900 -0.001 0.000 1.046 56 Y CA -0.151 58.106 58.100 0.262 0.000 1.198 56 Y CB 0.910 39.513 38.460 0.238 0.000 1.182 56 Y HN 0.464 nan 8.280 nan 0.000 0.502 57 D N 5.794 125.825 120.400 -0.616 0.000 2.392 57 D HA 0.083 4.722 4.640 -0.001 0.000 0.228 57 D C 0.737 176.481 176.300 -0.928 0.000 1.074 57 D CA -0.167 53.441 54.000 -0.652 0.000 0.838 57 D CB 0.489 41.101 40.800 -0.314 0.000 1.067 57 D HN 0.942 nan 8.370 nan 0.000 0.511 58 H N 2.759 121.332 119.070 -0.828 0.000 2.363 58 H HA -0.064 4.491 4.556 -0.001 0.000 0.301 58 H C 1.172 176.310 175.328 -0.317 0.000 1.074 58 H CA 0.627 56.215 56.048 -0.767 0.000 1.354 58 H CB 0.063 28.962 29.762 -1.438 0.000 1.397 58 H HN 0.488 nan 8.280 nan 0.000 0.516 59 E N 1.928 122.172 120.200 0.074 0.000 2.448 59 E HA -0.088 4.262 4.350 -0.001 0.000 0.203 59 E C 1.377 177.991 176.600 0.024 0.000 1.046 59 E CA 0.869 57.314 56.400 0.075 0.000 0.871 59 E CB -0.067 29.683 29.700 0.084 0.000 0.790 59 E HN 0.551 nan 8.360 nan 0.000 0.545 60 A N 0.838 123.638 122.820 -0.032 0.000 2.500 60 A HA 0.244 4.563 4.320 -0.001 0.000 0.267 60 A C 0.379 177.973 177.584 0.018 0.000 1.290 60 A CA -0.343 51.681 52.037 -0.021 0.000 0.928 60 A CB 0.593 19.555 19.000 -0.064 0.000 1.066 60 A HN 0.104 nan 8.150 nan 0.000 0.516 61 S N -0.887 114.856 115.700 0.072 0.000 2.502 61 S HA 0.414 4.884 4.470 -0.001 0.000 0.304 61 S C 0.970 175.659 174.600 0.149 0.000 1.097 61 S CA -0.300 57.981 58.200 0.134 0.000 1.045 61 S CB 1.389 64.729 63.200 0.233 0.000 1.019 61 S HN 0.289 nan 8.310 nan 0.000 0.481 62 S N 2.580 118.348 115.700 0.113 0.000 2.481 62 S HA -0.074 4.395 4.470 -0.001 0.000 0.231 62 S C 1.930 176.594 174.600 0.107 0.000 0.996 62 S CA 1.084 59.340 58.200 0.093 0.000 0.942 62 S CB -0.098 63.141 63.200 0.065 0.000 0.768 62 S HN 0.838 nan 8.310 nan 0.000 0.520 63 S N 0.376 116.166 115.700 0.149 0.000 2.388 63 S HA 0.035 4.504 4.470 -0.001 0.000 0.223 63 S C 0.693 175.417 174.600 0.207 0.000 1.034 63 S CA -0.220 58.079 58.200 0.165 0.000 0.963 63 S CB -0.834 62.436 63.200 0.116 0.000 0.827 63 S HN 0.448 nan 8.310 nan 0.000 0.481 64 Y N 4.258 124.665 120.300 0.180 0.000 2.944 64 Y HA 0.135 4.684 4.550 -0.001 0.000 0.340 64 Y C 0.134 176.105 175.900 0.117 0.000 1.275 64 Y CA -0.114 58.113 58.100 0.212 0.000 1.590 64 Y CB 0.072 38.684 38.460 0.253 0.000 1.218 64 Y HN 0.334 nan 8.280 nan 0.000 0.576 65 K N 6.093 126.087 120.400 -0.676 0.000 2.604 65 K HA 0.734 5.053 4.320 -0.001 0.000 0.247 65 K C -1.060 175.025 176.600 -0.857 0.000 0.956 65 K CA -0.368 55.516 56.287 -0.672 0.000 0.896 65 K CB 0.678 33.023 32.500 -0.259 0.000 1.131 65 K HN 0.719 nan 8.250 nan 0.000 0.440 66 A N 3.000 125.227 122.820 -0.988 0.000 2.483 66 A HA 0.129 4.449 4.320 -0.001 0.000 0.238 66 A C 0.293 177.779 177.584 -0.163 0.000 1.070 66 A CA 0.066 51.864 52.037 -0.399 0.000 0.770 66 A CB 0.181 19.084 19.000 -0.162 0.000 1.008 66 A HN 1.009 nan 8.150 nan 0.000 0.497 67 N N 0.173 118.859 118.700 -0.023 0.000 2.354 67 N HA 0.062 4.802 4.740 -0.001 0.000 0.253 67 N C 1.187 176.703 175.510 0.009 0.000 1.096 67 N CA 1.370 54.409 53.050 -0.019 0.000 0.820 67 N CB 0.121 38.596 38.487 -0.019 0.000 1.610 67 N HN 1.460 nan 8.380 nan 0.000 0.501 68 G N 1.120 109.962 108.800 0.071 0.000 2.186 68 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.266 68 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.266 68 G C 0.098 175.033 174.900 0.059 0.000 0.982 68 G CA 1.276 46.378 45.100 0.004 0.000 0.670 68 G HN 0.464 nan 8.290 nan 0.000 0.533 69 T N 0.616 115.221 114.554 0.085 0.000 2.934 69 T HA 0.320 4.670 4.350 -0.001 0.000 0.306 69 T C 0.594 175.386 174.700 0.153 0.000 1.042 69 T CA 0.477 62.629 62.100 0.086 0.000 1.145 69 T CB 1.124 70.035 68.868 0.072 0.000 0.982 69 T HN 0.499 nan 8.240 nan 0.000 0.544 70 E N 1.472 121.743 120.200 0.117 0.000 2.465 70 E HA 0.214 4.564 4.350 -0.001 0.000 0.260 70 E C -0.968 175.736 176.600 0.173 0.000 0.980 70 E CA 0.098 56.578 56.400 0.135 0.000 0.927 70 E CB 0.259 29.995 29.700 0.059 0.000 0.934 70 E HN 0.476 nan 8.360 nan 0.000 0.459 71 F N 3.633 123.601 119.950 0.030 0.000 2.518 71 F HA 0.654 5.180 4.527 -0.001 0.000 0.323 71 F C -1.233 174.537 175.800 -0.050 0.000 1.129 71 F CA -0.553 57.437 58.000 -0.016 0.000 0.920 71 F CB 1.439 40.421 39.000 -0.030 0.000 1.160 71 F HN 0.461 nan 8.300 nan 0.000 0.440 72 A N 7.760 130.097 122.820 -0.804 0.000 2.408 72 A HA 0.770 5.089 4.320 -0.001 0.000 0.295 72 A C -1.901 175.236 177.584 -0.744 0.000 1.040 72 A CA -0.551 51.146 52.037 -0.567 0.000 0.707 72 A CB 1.076 19.915 19.000 -0.269 0.000 1.235 72 A HN 0.885 nan 8.150 nan 0.000 0.418 73 I N 1.123 121.372 120.570 -0.535 0.000 2.828 73 I HA 0.618 4.787 4.170 -0.001 0.000 0.302 73 I C -0.999 174.942 176.117 -0.293 0.000 1.101 73 I CA -0.596 60.435 61.300 -0.448 0.000 1.031 73 I CB 2.310 40.039 38.000 -0.453 0.000 1.231 73 I HN 0.834 nan 8.210 nan 0.000 0.427 74 Q N 5.490 125.094 119.800 -0.328 0.000 2.309 74 Q HA 0.355 4.694 4.340 -0.001 0.000 0.254 74 Q C -2.181 173.727 176.000 -0.153 0.000 0.938 74 Q CA -0.641 55.070 55.803 -0.152 0.000 0.789 74 Q CB 1.488 30.199 28.738 -0.045 0.000 1.313 74 Q HN 0.575 nan 8.270 nan 0.000 0.438 75 Y N 1.217 121.627 120.300 0.183 0.000 2.356 75 Y HA 0.456 5.006 4.550 -0.001 0.000 0.341 75 Y C 1.694 177.693 175.900 0.165 0.000 1.343 75 Y CA 0.340 58.559 58.100 0.198 0.000 1.570 75 Y CB 0.660 39.279 38.460 0.265 0.000 1.558 75 Y HN 0.800 nan 8.280 nan 0.000 0.557 76 G N -0.779 108.231 108.800 0.349 0.000 2.471 76 G HA2 -0.044 3.915 3.960 -0.001 0.000 0.219 76 G HA3 -0.044 3.915 3.960 -0.001 0.000 0.219 76 G C 0.098 175.109 174.900 0.186 0.000 1.125 76 G CA 1.035 46.274 45.100 0.231 0.000 0.775 76 G HN 0.573 nan 8.290 nan 0.000 0.548 77 T N -2.531 112.160 114.554 0.228 0.000 3.068 77 T HA 0.590 4.939 4.350 -0.001 0.000 0.364 77 T C -0.072 174.731 174.700 0.172 0.000 1.161 77 T CA 0.139 62.330 62.100 0.151 0.000 1.155 77 T CB 1.163 70.093 68.868 0.103 0.000 1.060 77 T HN 1.485 nan 8.240 nan 0.000 0.513 78 G N 1.642 110.539 108.800 0.162 0.000 2.617 78 G HA2 0.369 4.329 3.960 -0.001 0.000 0.686 78 G HA3 0.369 4.329 3.960 -0.001 0.000 0.686 78 G C -0.525 174.647 174.900 0.455 0.000 1.214 78 G CA -0.371 44.842 45.100 0.187 0.000 0.796 78 G HN 1.967 nan 8.290 nan 0.000 0.654 79 S N -0.186 115.758 115.700 0.406 0.000 2.661 79 S HA 1.012 5.481 4.470 -0.001 0.000 0.285 79 S C -0.745 174.009 174.600 0.257 0.000 1.138 79 S CA 0.010 58.376 58.200 0.277 0.000 0.855 79 S CB 2.338 65.607 63.200 0.116 0.000 1.136 79 S HN 2.245 nan 8.310 nan 0.000 0.484 80 L N -1.227 120.021 121.223 0.041 0.000 2.765 80 L HA 0.831 5.170 4.340 -0.001 0.000 0.263 80 L C -1.013 175.804 176.870 -0.087 0.000 1.068 80 L CA -0.793 53.998 54.840 -0.081 0.000 0.903 80 L CB 0.566 42.406 42.059 -0.365 0.000 1.512 80 L HN 0.850 nan 8.230 nan 0.000 0.404 81 E N -1.306 118.856 120.200 -0.062 0.000 2.308 81 E HA 0.797 5.147 4.350 -0.001 0.000 0.275 81 E C -0.631 175.988 176.600 0.031 0.000 0.890 81 E CA -0.256 56.145 56.400 0.003 0.000 0.754 81 E CB 2.595 32.303 29.700 0.014 0.000 1.207 81 E HN 1.054 nan 8.360 nan 0.000 0.426 82 G N 1.284 110.158 108.800 0.122 0.000 2.694 82 G HA2 0.505 4.465 3.960 -0.001 0.000 0.246 82 G HA3 0.505 4.465 3.960 -0.001 0.000 0.246 82 G C -1.956 173.058 174.900 0.189 0.000 1.205 82 G CA -0.399 44.728 45.100 0.045 0.000 0.891 82 G HN 0.465 nan 8.290 nan 0.000 0.515 83 Y N -1.349 118.997 120.300 0.077 0.000 2.558 83 Y HA 0.762 5.311 4.550 -0.001 0.000 0.333 83 Y C -0.466 175.414 175.900 -0.035 0.000 1.125 83 Y CA -1.580 56.561 58.100 0.068 0.000 1.039 83 Y CB 0.216 38.713 38.460 0.063 0.000 1.331 83 Y HN 0.546 nan 8.280 nan 0.000 0.456 84 I N 2.033 122.690 120.570 0.145 0.000 3.427 84 I HA 0.357 4.526 4.170 -0.001 0.000 0.272 84 I C 0.489 176.567 176.117 -0.065 0.000 1.285 84 I CA 0.997 62.254 61.300 -0.071 0.000 1.300 84 I CB 0.342 38.325 38.000 -0.029 0.000 1.378 84 I HN 0.772 nan 8.210 nan 0.000 0.634 85 S N 0.224 115.712 115.700 -0.354 0.000 2.615 85 S HA 0.279 4.749 4.470 -0.001 0.000 0.268 85 S C -1.447 172.914 174.600 -0.397 0.000 1.146 85 S CA -0.793 57.231 58.200 -0.292 0.000 0.818 85 S CB 1.561 64.558 63.200 -0.339 0.000 1.111 85 S HN 0.579 nan 8.310 nan 0.000 0.465 86 Q N 1.624 121.376 119.800 -0.080 0.000 2.293 86 Q HA 0.628 4.967 4.340 -0.001 0.000 0.261 86 Q C -1.696 174.488 176.000 0.306 0.000 0.960 86 Q CA -0.194 55.624 55.803 0.024 0.000 0.882 86 Q CB 1.366 30.108 28.738 0.007 0.000 1.275 86 Q HN 0.767 nan 8.270 nan 0.000 0.445 87 D N 0.812 121.402 120.400 0.315 0.000 2.890 87 D HA 0.193 4.832 4.640 -0.001 0.000 0.306 87 D C -1.471 174.952 176.300 0.204 0.000 1.280 87 D CA -0.241 53.971 54.000 0.354 0.000 0.742 87 D CB 1.564 42.701 40.800 0.563 0.000 1.266 87 D HN 0.467 nan 8.370 nan 0.000 0.433 88 T N 0.851 115.493 114.554 0.147 0.000 2.867 88 T HA 0.630 4.979 4.350 -0.001 0.000 0.282 88 T C -0.395 174.307 174.700 0.002 0.000 1.000 88 T CA -0.371 61.767 62.100 0.064 0.000 1.042 88 T CB 0.934 69.835 68.868 0.057 0.000 0.973 88 T HN 0.270 nan 8.240 nan 0.000 0.465 89 L N 2.435 123.635 121.223 -0.038 0.000 2.346 89 L HA 0.781 5.120 4.340 -0.001 0.000 0.274 89 L C -0.371 176.450 176.870 -0.082 0.000 1.007 89 L CA -0.159 54.626 54.840 -0.092 0.000 0.818 89 L CB 2.125 44.106 42.059 -0.130 0.000 1.284 89 L HN 0.576 nan 8.230 nan 0.000 0.424 90 S N 5.887 121.539 115.700 -0.080 0.000 2.745 90 S HA 0.549 5.018 4.470 -0.001 0.000 0.283 90 S C -0.709 173.838 174.600 -0.087 0.000 1.170 90 S CA -0.698 57.457 58.200 -0.075 0.000 1.119 90 S CB 0.171 63.349 63.200 -0.038 0.000 1.035 90 S HN 0.518 nan 8.310 nan 0.000 0.483 91 I N 5.171 125.659 120.570 -0.136 0.000 2.282 91 I HA 0.351 4.520 4.170 -0.001 0.000 0.290 91 I C 1.586 177.648 176.117 -0.091 0.000 1.090 91 I CA -0.302 60.910 61.300 -0.147 0.000 1.231 91 I CB -0.402 37.413 38.000 -0.308 0.000 1.434 91 I HN 0.912 nan 8.210 nan 0.000 0.487 92 G N 5.870 114.653 108.800 -0.028 0.000 2.752 92 G HA2 -0.429 3.530 3.960 -0.001 0.000 0.349 92 G HA3 -0.429 3.530 3.960 -0.001 0.000 0.349 92 G C 0.891 175.787 174.900 -0.008 0.000 1.181 92 G CA 1.090 46.194 45.100 0.008 0.000 0.949 92 G HN 0.527 nan 8.290 nan 0.000 0.562 93 D N 0.807 121.208 120.400 0.001 0.000 2.097 93 D HA 0.063 4.702 4.640 -0.001 0.000 0.197 93 D C 1.520 177.744 176.300 -0.128 0.000 0.984 93 D CA 0.818 54.809 54.000 -0.016 0.000 0.826 93 D CB -0.240 40.638 40.800 0.128 0.000 0.973 93 D HN 0.411 nan 8.370 nan 0.000 0.460 94 L N 0.362 121.450 121.223 -0.224 0.000 2.331 94 L HA 0.291 4.630 4.340 -0.001 0.000 0.278 94 L C 0.165 176.941 176.870 -0.158 0.000 1.106 94 L CA -0.046 54.646 54.840 -0.246 0.000 0.824 94 L CB 1.591 43.449 42.059 -0.335 0.000 1.142 94 L HN -0.288 nan 8.230 nan 0.000 0.443 95 T N 4.488 118.970 114.554 -0.120 0.000 2.821 95 T HA 0.556 4.905 4.350 -0.001 0.000 0.307 95 T C -0.039 174.614 174.700 -0.077 0.000 1.034 95 T CA -0.163 61.889 62.100 -0.081 0.000 0.953 95 T CB 0.196 69.035 68.868 -0.048 0.000 0.968 95 T HN 0.252 nan 8.240 nan 0.000 0.462 96 I N 6.113 126.634 120.570 -0.081 0.000 2.337 96 I HA 0.309 4.478 4.170 -0.001 0.000 0.285 96 I C -2.320 173.776 176.117 -0.035 0.000 1.041 96 I CA -2.318 58.941 61.300 -0.068 0.000 1.199 96 I CB 1.090 39.036 38.000 -0.089 0.000 1.370 96 I HN 0.291 nan 8.210 nan 0.000 0.470 97 P HA 0.172 nan 4.420 nan 0.000 0.276 97 P C -0.797 176.512 177.300 0.014 0.000 1.244 97 P CA -0.585 62.517 63.100 0.005 0.000 0.801 97 P CB 0.435 32.137 31.700 0.003 0.000 1.006 98 K N -0.935 119.485 120.400 0.033 0.000 3.372 98 K HA -0.206 4.113 4.320 -0.001 0.000 0.272 98 K C -0.309 176.317 176.600 0.044 0.000 1.037 98 K CA 0.221 56.529 56.287 0.035 0.000 0.777 98 K CB -1.888 30.622 32.500 0.016 0.000 1.347 98 K HN 0.386 nan 8.250 nan 0.000 0.460 99 Q N 2.192 122.039 119.800 0.077 0.000 2.390 99 Q HA 0.166 4.505 4.340 -0.001 0.000 0.249 99 Q C -0.836 175.259 176.000 0.160 0.000 0.996 99 Q CA -0.119 55.738 55.803 0.090 0.000 0.899 99 Q CB 0.850 29.621 28.738 0.055 0.000 1.216 99 Q HN 0.116 nan 8.270 nan 0.000 0.465 100 D N 4.094 124.542 120.400 0.079 0.000 2.371 100 D HA 0.214 4.854 4.640 -0.001 0.000 0.256 100 D C -0.349 175.992 176.300 0.067 0.000 1.193 100 D CA 0.365 54.381 54.000 0.027 0.000 0.881 100 D CB -0.054 40.742 40.800 -0.007 0.000 1.143 100 D HN 0.389 nan 8.370 nan 0.000 0.473 101 F N 0.527 120.406 119.950 -0.118 0.000 2.706 101 F HA 0.841 5.368 4.527 -0.001 0.000 0.328 101 F C -1.206 174.438 175.800 -0.262 0.000 1.123 101 F CA -1.535 56.343 58.000 -0.203 0.000 0.978 101 F CB 0.932 39.779 39.000 -0.255 0.000 1.404 101 F HN 0.203 nan 8.300 nan 0.000 0.497 102 A N 0.710 123.364 122.820 -0.276 0.000 2.355 102 A HA 0.623 4.942 4.320 -0.001 0.000 0.317 102 A C -1.141 176.289 177.584 -0.255 0.000 1.094 102 A CA -0.795 50.935 52.037 -0.512 0.000 0.764 102 A CB 0.778 19.108 19.000 -1.117 0.000 1.230 102 A HN 0.799 nan 8.150 nan 0.000 0.448 103 E N 1.952 121.923 120.200 -0.382 0.000 2.174 103 E HA 0.584 4.934 4.350 -0.001 0.000 0.282 103 E C -0.114 176.323 176.600 -0.272 0.000 0.992 103 E CA -0.677 55.587 56.400 -0.226 0.000 0.803 103 E CB 1.559 31.131 29.700 -0.213 0.000 1.090 103 E HN 0.633 nan 8.360 nan 0.000 0.396 104 A N 2.725 125.477 122.820 -0.114 0.000 2.362 104 A HA 0.221 4.540 4.320 -0.001 0.000 0.276 104 A C 1.020 178.557 177.584 -0.078 0.000 1.153 104 A CA -0.240 51.708 52.037 -0.149 0.000 0.813 104 A CB 0.298 19.134 19.000 -0.273 0.000 1.081 104 A HN 0.812 nan 8.150 nan 0.000 0.507 105 T N -1.028 113.497 114.554 -0.048 0.000 3.015 105 T HA 0.244 4.594 4.350 -0.001 0.000 0.250 105 T C 0.693 175.415 174.700 0.036 0.000 1.057 105 T CA 0.706 62.822 62.100 0.027 0.000 1.066 105 T CB -0.050 68.879 68.868 0.102 0.000 0.959 105 T HN 1.147 nan 8.240 nan 0.000 0.488 106 S N 0.713 116.420 115.700 0.011 0.000 2.776 106 S HA 0.443 4.912 4.470 -0.001 0.000 0.284 106 S C -1.627 172.982 174.600 0.015 0.000 1.160 106 S CA -0.667 57.550 58.200 0.028 0.000 1.051 106 S CB 1.391 64.614 63.200 0.039 0.000 1.037 106 S HN 0.362 nan 8.310 nan 0.000 0.485 107 E N 4.705 124.943 120.200 0.062 0.000 2.256 107 E HA 0.373 4.723 4.350 -0.001 0.000 0.243 107 E C -2.585 174.132 176.600 0.195 0.000 0.925 107 E CA -1.914 54.573 56.400 0.146 0.000 0.748 107 E CB 1.421 31.227 29.700 0.177 0.000 1.206 107 E HN 0.474 nan 8.360 nan 0.000 0.428 108 P HA 0.410 nan 4.420 nan 0.000 0.284 108 P C 0.366 177.734 177.300 0.113 0.000 1.258 108 P CA -0.032 63.139 63.100 0.119 0.000 0.824 108 P CB 1.451 33.201 31.700 0.083 0.000 1.038 109 G N 0.253 109.098 108.800 0.074 0.000 2.545 109 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.216 109 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.216 109 G C 0.174 175.097 174.900 0.039 0.000 1.314 109 G CA -0.121 45.008 45.100 0.049 0.000 0.906 109 G HN 0.435 nan 8.290 nan 0.000 0.563 110 L N 0.451 121.696 121.223 0.037 0.000 2.537 110 L HA 0.148 4.488 4.340 -0.001 0.000 0.224 110 L C 3.089 180.016 176.870 0.095 0.000 1.065 110 L CA 1.228 56.109 54.840 0.068 0.000 0.860 110 L CB -0.791 41.385 42.059 0.194 0.000 1.086 110 L HN 0.733 nan 8.230 nan 0.000 0.482 111 T N 1.194 115.716 114.554 -0.054 0.000 2.565 111 T HA -0.237 4.112 4.350 -0.001 0.000 0.265 111 T C 1.562 176.175 174.700 -0.146 0.000 1.082 111 T CA 1.989 63.979 62.100 -0.182 0.000 1.173 111 T CB -0.637 67.900 68.868 -0.552 0.000 0.864 111 T HN 0.117 nan 8.240 nan 0.000 0.425 112 F N 1.909 121.976 119.950 0.195 0.000 2.365 112 F HA 0.288 4.814 4.527 -0.001 0.000 0.300 112 F C 2.627 178.459 175.800 0.053 0.000 1.090 112 F CA -0.104 57.954 58.000 0.096 0.000 1.408 112 F CB -1.139 37.961 39.000 0.166 0.000 1.060 112 F HN 0.199 nan 8.300 nan 0.000 0.534 113 A N -0.707 122.197 122.820 0.139 0.000 2.014 113 A HA -0.043 4.277 4.320 -0.001 0.000 0.218 113 A C 1.664 179.173 177.584 -0.125 0.000 1.163 113 A CA 0.858 52.898 52.037 0.005 0.000 0.652 113 A CB -1.073 17.836 19.000 -0.152 0.000 0.808 113 A HN 0.310 nan 8.150 nan 0.000 0.449 114 F N 0.401 120.380 119.950 0.047 0.000 2.797 114 F HA 0.233 4.760 4.527 -0.001 0.000 0.302 114 F C 1.679 177.478 175.800 -0.002 0.000 1.130 114 F CA -0.142 57.879 58.000 0.034 0.000 1.387 114 F CB -0.288 38.747 39.000 0.059 0.000 1.107 114 F HN 0.194 nan 8.300 nan 0.000 0.577 115 G N 0.024 108.836 108.800 0.021 0.000 2.503 115 G HA2 0.189 4.149 3.960 -0.001 0.000 0.257 115 G HA3 0.189 4.149 3.960 -0.001 0.000 0.257 115 G C 0.676 175.391 174.900 -0.308 0.000 1.214 115 G CA -0.398 44.475 45.100 -0.378 0.000 0.839 115 G HN 0.198 nan 8.290 nan 0.000 0.559 116 K N 0.002 120.190 120.400 -0.353 0.000 2.358 116 K HA 0.162 4.481 4.320 -0.001 0.000 0.200 116 K C -0.124 176.164 176.600 -0.521 0.000 1.030 116 K CA -0.134 55.942 56.287 -0.352 0.000 1.097 116 K CB 0.229 32.483 32.500 -0.411 0.000 0.862 116 K HN 0.543 nan 8.250 nan 0.000 0.534 117 F N -0.610 119.076 119.950 -0.441 0.000 2.399 117 F HA 0.363 4.889 4.527 -0.001 0.000 0.334 117 F C 0.550 176.100 175.800 -0.418 0.000 1.097 117 F CA -1.101 56.607 58.000 -0.487 0.000 1.076 117 F CB 0.814 39.606 39.000 -0.346 0.000 1.162 117 F HN -0.188 nan 8.300 nan 0.000 0.495 118 D N 1.712 122.021 120.400 -0.152 0.000 2.213 118 D HA 0.208 4.848 4.640 -0.001 0.000 0.205 118 D C 0.912 177.043 176.300 -0.281 0.000 0.961 118 D CA 1.196 55.055 54.000 -0.234 0.000 0.853 118 D CB 0.410 41.249 40.800 0.065 0.000 0.967 118 D HN 0.796 nan 8.370 nan 0.000 0.496 119 G N -0.371 108.235 108.800 -0.324 0.000 2.706 119 G HA2 0.592 4.551 3.960 -0.001 0.000 0.307 119 G HA3 0.592 4.551 3.960 -0.001 0.000 0.307 119 G C -1.617 172.720 174.900 -0.938 0.000 1.307 119 G CA -0.703 43.746 45.100 -1.086 0.000 0.790 119 G HN -0.005 nan 8.290 nan 0.000 0.503 120 I N 0.276 120.023 120.570 -1.372 0.000 2.545 120 I HA 0.490 4.660 4.170 -0.001 0.000 0.292 120 I C -0.938 174.864 176.117 -0.524 0.000 1.040 120 I CA -0.705 60.113 61.300 -0.804 0.000 1.068 120 I CB 2.473 40.104 38.000 -0.614 0.000 1.251 120 I HN 0.263 nan 8.210 nan 0.000 0.424 121 L N 5.506 126.558 121.223 -0.285 0.000 2.366 121 L HA 0.571 4.911 4.340 -0.001 0.000 0.266 121 L C 0.326 177.162 176.870 -0.056 0.000 1.010 121 L CA -0.365 54.382 54.840 -0.156 0.000 0.879 121 L CB 0.916 42.886 42.059 -0.147 0.000 1.228 121 L HN 0.761 nan 8.230 nan 0.000 0.439 122 G N 3.433 112.244 108.800 0.019 0.000 2.491 122 G HA2 0.327 4.286 3.960 -0.001 0.000 0.238 122 G HA3 0.327 4.286 3.960 -0.001 0.000 0.238 122 G C 0.149 175.094 174.900 0.075 0.000 1.277 122 G CA -0.256 44.895 45.100 0.085 0.000 0.851 122 G HN 0.720 nan 8.290 nan 0.000 0.573 123 L N 1.804 123.091 121.223 0.107 0.000 3.410 123 L HA 0.275 4.614 4.340 -0.001 0.000 0.309 123 L C 1.527 178.646 176.870 0.414 0.000 1.254 123 L CA -0.264 54.642 54.840 0.109 0.000 1.048 123 L CB 0.422 42.363 42.059 -0.197 0.000 1.442 123 L HN 0.683 nan 8.230 nan 0.000 0.615 124 G N -1.006 108.013 108.800 0.365 0.000 2.588 124 G HA2 0.203 4.163 3.960 -0.001 0.000 0.278 124 G HA3 0.203 4.163 3.960 -0.001 0.000 0.278 124 G C -0.788 174.232 174.900 0.200 0.000 1.307 124 G CA -0.245 45.064 45.100 0.348 0.000 1.016 124 G HN -0.095 nan 8.290 nan 0.000 0.503 125 Y N 0.107 120.374 120.300 -0.055 0.000 2.511 125 Y HA 0.034 4.583 4.550 -0.001 0.000 0.347 125 Y C 2.104 177.952 175.900 -0.086 0.000 1.257 125 Y CA 0.533 58.627 58.100 -0.010 0.000 1.469 125 Y CB 0.756 39.119 38.460 -0.163 0.000 1.353 125 Y HN 0.650 nan 8.280 nan 0.000 0.617 126 D N -1.421 118.910 120.400 -0.115 0.000 2.178 126 D HA -0.158 4.482 4.640 -0.001 0.000 0.201 126 D C 1.544 177.772 176.300 -0.120 0.000 0.980 126 D CA 1.612 55.423 54.000 -0.315 0.000 0.842 126 D CB -1.143 39.283 40.800 -0.622 0.000 0.948 126 D HN 0.583 nan 8.370 nan 0.000 0.472 127 T N 0.205 114.729 114.554 -0.051 0.000 2.946 127 T HA -0.126 4.223 4.350 -0.001 0.000 0.270 127 T C 1.372 176.016 174.700 -0.093 0.000 1.129 127 T CA 0.991 63.050 62.100 -0.068 0.000 1.103 127 T CB -0.208 68.603 68.868 -0.094 0.000 0.839 127 T HN 0.379 nan 8.240 nan 0.000 0.544 128 I N 0.270 120.791 120.570 -0.081 0.000 4.026 128 I HA 0.273 4.443 4.170 -0.001 0.000 0.324 128 I C 0.152 176.249 176.117 -0.033 0.000 1.474 128 I CA -0.132 61.115 61.300 -0.089 0.000 1.107 128 I CB 0.347 38.261 38.000 -0.144 0.000 1.345 128 I HN 0.013 nan 8.210 nan 0.000 0.531 129 S N 1.535 117.219 115.700 -0.027 0.000 2.474 129 S HA 0.356 4.825 4.470 -0.001 0.000 0.276 129 S C 0.112 174.724 174.600 0.021 0.000 1.227 129 S CA -0.279 57.930 58.200 0.014 0.000 1.050 129 S CB 0.974 64.162 63.200 -0.020 0.000 0.939 129 S HN 0.136 nan 8.310 nan 0.000 0.490 130 V N 5.494 125.444 119.914 0.061 0.000 2.673 130 V HA 0.099 4.218 4.120 -0.001 0.000 0.303 130 V C 0.852 176.995 176.094 0.082 0.000 1.046 130 V CA 0.545 62.855 62.300 0.018 0.000 1.126 130 V CB -0.036 31.722 31.823 -0.109 0.000 0.934 130 V HN 1.103 nan 8.190 nan 0.000 0.487 131 D N 1.898 122.308 120.400 0.017 0.000 3.059 131 D HA -0.211 4.429 4.640 -0.001 0.000 0.213 131 D C 0.846 177.165 176.300 0.032 0.000 1.144 131 D CA 1.301 55.326 54.000 0.041 0.000 0.975 131 D CB -0.718 40.156 40.800 0.123 0.000 1.125 131 D HN 0.949 nan 8.370 nan 0.000 0.412 132 K N -2.024 118.385 120.400 0.016 0.000 3.035 132 K HA -0.231 4.089 4.320 -0.001 0.000 0.262 132 K C 0.142 176.740 176.600 -0.004 0.000 1.024 132 K CA 0.787 57.069 56.287 -0.007 0.000 0.748 132 K CB -1.951 30.537 32.500 -0.020 0.000 1.247 132 K HN 0.267 nan 8.250 nan 0.000 0.482 133 V N 0.724 120.654 119.914 0.026 0.000 3.096 133 V HA 0.000 4.120 4.120 -0.001 0.000 0.306 133 V C 1.249 177.332 176.094 -0.018 0.000 1.088 133 V CA -0.367 61.946 62.300 0.022 0.000 1.129 133 V CB 1.456 33.312 31.823 0.055 0.000 1.014 133 V HN 0.098 nan 8.190 nan 0.000 0.486 134 V N 5.566 125.472 119.914 -0.014 0.000 2.389 134 V HA 0.219 4.338 4.120 -0.001 0.000 0.264 134 V C -2.056 174.038 176.094 -0.001 0.000 1.049 134 V CA -1.498 60.783 62.300 -0.031 0.000 0.932 134 V CB 0.823 32.651 31.823 0.008 0.000 1.011 134 V HN 0.801 nan 8.190 nan 0.000 0.475 135 P HA 0.171 nan 4.420 nan 0.000 0.268 135 P C -2.130 175.255 177.300 0.143 0.000 1.205 135 P CA -1.406 61.732 63.100 0.063 0.000 0.771 135 P CB 0.291 32.031 31.700 0.066 0.000 0.858 136 P HA -0.245 nan 4.420 nan 0.000 0.214 136 P C 1.361 178.730 177.300 0.116 0.000 1.172 136 P CA 1.373 64.505 63.100 0.053 0.000 0.925 136 P CB -0.450 31.233 31.700 -0.028 0.000 0.793 137 F N -1.655 118.306 119.950 0.019 0.000 2.147 137 F HA -0.281 4.245 4.527 -0.001 0.000 0.301 137 F C 2.115 177.972 175.800 0.094 0.000 1.084 137 F CA 1.607 59.628 58.000 0.036 0.000 1.268 137 F CB -0.874 38.151 39.000 0.041 0.000 1.009 137 F HN -0.084 nan 8.300 nan 0.000 0.486 138 Y N -0.098 120.234 120.300 0.053 0.000 2.200 138 Y HA -0.184 4.365 4.550 -0.001 0.000 0.290 138 Y C 2.400 178.250 175.900 -0.084 0.000 1.137 138 Y CA 1.729 59.813 58.100 -0.027 0.000 1.163 138 Y CB -1.254 37.233 38.460 0.044 0.000 0.988 138 Y HN 0.045 nan 8.280 nan 0.000 0.518 139 N N -0.050 118.716 118.700 0.110 0.000 2.021 139 N HA -0.242 4.498 4.740 -0.001 0.000 0.198 139 N C 1.948 177.429 175.510 -0.048 0.000 1.041 139 N CA 1.953 55.019 53.050 0.027 0.000 0.862 139 N CB -0.601 37.897 38.487 0.017 0.000 1.048 139 N HN 0.340 nan 8.380 nan 0.000 0.427 140 A N -0.038 122.720 122.820 -0.103 0.000 2.019 140 A HA -0.067 4.253 4.320 -0.001 0.000 0.219 140 A C 2.224 179.692 177.584 -0.192 0.000 1.164 140 A CA 0.920 52.866 52.037 -0.150 0.000 0.644 140 A CB -0.585 18.306 19.000 -0.181 0.000 0.805 140 A HN 0.340 nan 8.150 nan 0.000 0.449 141 I N -1.155 119.251 120.570 -0.274 0.000 2.333 141 I HA -0.199 3.970 4.170 -0.001 0.000 0.246 141 I C 2.525 178.561 176.117 -0.134 0.000 1.106 141 I CA 0.911 62.051 61.300 -0.267 0.000 1.411 141 I CB -0.216 37.553 38.000 -0.385 0.000 1.082 141 I HN 0.376 nan 8.210 nan 0.000 0.420 142 Q N 0.615 120.356 119.800 -0.098 0.000 2.508 142 Q HA -0.169 4.170 4.340 -0.001 0.000 0.214 142 Q C 0.537 176.516 176.000 -0.035 0.000 0.979 142 Q CA 0.975 56.752 55.803 -0.043 0.000 0.911 142 Q CB 0.164 28.900 28.738 -0.003 0.000 0.969 142 Q HN 0.624 nan 8.270 nan 0.000 0.504 143 Q N -0.038 119.732 119.800 -0.050 0.000 2.129 143 Q HA 0.085 4.424 4.340 -0.001 0.000 0.274 143 Q C -1.011 174.967 176.000 -0.037 0.000 0.854 143 Q CA -0.269 55.512 55.803 -0.036 0.000 1.123 143 Q CB 0.919 29.636 28.738 -0.035 0.000 1.226 143 Q HN 0.154 nan 8.270 nan 0.000 0.454 144 D N 1.073 121.449 120.400 -0.040 0.000 2.706 144 D HA -0.228 4.412 4.640 -0.001 0.000 0.230 144 D C 0.431 176.720 176.300 -0.019 0.000 1.184 144 D CA 0.803 54.786 54.000 -0.028 0.000 0.628 144 D CB -0.581 40.211 40.800 -0.013 0.000 1.019 144 D HN 0.504 nan 8.370 nan 0.000 0.415 145 L N -1.246 119.953 121.223 -0.039 0.000 2.558 145 L HA 0.140 4.479 4.340 -0.001 0.000 0.225 145 L C 1.000 177.884 176.870 0.024 0.000 1.128 145 L CA 0.577 55.398 54.840 -0.031 0.000 0.868 145 L CB 0.119 42.125 42.059 -0.088 0.000 1.006 145 L HN 0.077 nan 8.230 nan 0.000 0.454 146 L N -1.200 120.040 121.223 0.028 0.000 2.401 146 L HA 0.319 4.658 4.340 -0.001 0.000 0.266 146 L C 0.112 177.023 176.870 0.069 0.000 0.991 146 L CA -0.664 54.235 54.840 0.099 0.000 0.818 146 L CB 2.208 44.306 42.059 0.065 0.000 1.321 146 L HN -0.197 nan 8.230 nan 0.000 0.413 147 D N 0.312 120.767 120.400 0.093 0.000 2.213 147 D HA 0.023 4.662 4.640 -0.001 0.000 0.205 147 D C 0.065 176.403 176.300 0.063 0.000 0.961 147 D CA 1.144 55.182 54.000 0.063 0.000 0.853 147 D CB 0.515 41.348 40.800 0.054 0.000 0.967 147 D HN 0.461 nan 8.370 nan 0.000 0.496 148 E N -0.056 120.201 120.200 0.095 0.000 2.248 148 E HA 0.262 4.612 4.350 -0.001 0.000 0.267 148 E C -0.641 176.051 176.600 0.152 0.000 0.877 148 E CA -0.603 55.860 56.400 0.104 0.000 0.759 148 E CB 1.900 31.668 29.700 0.113 0.000 1.182 148 E HN -0.196 nan 8.360 nan 0.000 0.418 149 K N 4.331 124.813 120.400 0.137 0.000 2.278 149 K HA 0.177 4.497 4.320 -0.001 0.000 0.237 149 K C -0.104 176.745 176.600 0.416 0.000 1.229 149 K CA -0.050 56.369 56.287 0.219 0.000 1.155 149 K CB -0.212 32.354 32.500 0.110 0.000 1.590 149 K HN 0.391 nan 8.250 nan 0.000 0.290 150 R N 1.036 121.865 120.500 0.547 0.000 2.692 150 R HA 0.425 4.765 4.340 -0.001 0.000 0.269 150 R C -1.533 174.990 176.300 0.373 0.000 1.030 150 R CA -0.840 55.476 56.100 0.360 0.000 0.882 150 R CB 0.993 31.388 30.300 0.158 0.000 1.250 150 R HN 0.155 nan 8.270 nan 0.000 0.465 151 F N -0.701 119.196 119.950 -0.088 0.000 2.629 151 F HA 0.962 5.489 4.527 -0.001 0.000 0.316 151 F C -1.482 174.196 175.800 -0.204 0.000 1.081 151 F CA -0.748 57.100 58.000 -0.255 0.000 0.954 151 F CB 1.887 40.563 39.000 -0.540 0.000 1.337 151 F HN 0.922 nan 8.300 nan 0.000 0.474 152 A N 1.106 123.839 122.820 -0.145 0.000 2.609 152 A HA 0.852 5.172 4.320 -0.001 0.000 0.291 152 A C -2.335 175.081 177.584 -0.281 0.000 1.096 152 A CA -0.676 51.225 52.037 -0.226 0.000 0.684 152 A CB 1.347 20.181 19.000 -0.277 0.000 1.282 152 A HN 0.737 nan 8.150 nan 0.000 0.412 153 F N -0.358 119.309 119.950 -0.471 0.000 2.588 153 F HA 0.614 5.141 4.527 -0.001 0.000 0.310 153 F C -0.918 174.743 175.800 -0.232 0.000 1.082 153 F CA -0.247 57.588 58.000 -0.275 0.000 0.929 153 F CB 2.338 41.215 39.000 -0.205 0.000 1.254 153 F HN 0.607 nan 8.300 nan 0.000 0.455 154 Y N 3.831 124.193 120.300 0.103 0.000 2.338 154 Y HA 0.714 5.263 4.550 -0.001 0.000 0.333 154 Y C -2.012 173.935 175.900 0.078 0.000 0.968 154 Y CA -1.085 57.133 58.100 0.197 0.000 1.123 154 Y CB 1.092 39.718 38.460 0.276 0.000 1.165 154 Y HN 0.469 nan 8.280 nan 0.000 0.452 155 L N 6.240 127.036 121.223 -0.711 0.000 2.298 155 L HA 0.648 4.988 4.340 -0.001 0.000 0.284 155 L C 0.571 177.092 176.870 -0.582 0.000 1.013 155 L CA -0.281 54.203 54.840 -0.594 0.000 0.824 155 L CB 1.484 43.144 42.059 -0.665 0.000 1.221 155 L HN 0.860 nan 8.230 nan 0.000 0.418 156 G N 1.402 110.124 108.800 -0.131 0.000 2.599 156 G HA2 0.306 4.266 3.960 -0.001 0.000 0.264 156 G HA3 0.306 4.266 3.960 -0.001 0.000 0.264 156 G C -0.954 174.010 174.900 0.107 0.000 1.200 156 G CA -0.234 44.876 45.100 0.017 0.000 0.896 156 G HN 0.520 nan 8.290 nan 0.000 0.536 157 D N -0.543 119.897 120.400 0.066 0.000 2.362 157 D HA 0.357 4.996 4.640 -0.001 0.000 0.247 157 D C 0.500 176.823 176.300 0.038 0.000 1.050 157 D CA -0.382 53.651 54.000 0.055 0.000 0.839 157 D CB 1.367 42.181 40.800 0.024 0.000 1.283 157 D HN 0.384 nan 8.370 nan 0.000 0.477 158 T N 1.088 115.650 114.554 0.013 0.000 2.736 158 T HA 0.202 4.551 4.350 -0.001 0.000 0.275 158 T C 0.987 175.688 174.700 0.001 0.000 0.962 158 T CA 0.025 62.123 62.100 -0.003 0.000 1.214 158 T CB 0.047 68.897 68.868 -0.029 0.000 0.904 158 T HN 0.436 nan 8.240 nan 0.000 0.529 159 T N 0.524 115.097 114.554 0.033 0.000 3.105 159 T HA 0.226 4.575 4.350 -0.001 0.000 0.257 159 T C 0.333 175.052 174.700 0.033 0.000 0.949 159 T CA -0.398 61.718 62.100 0.027 0.000 0.959 159 T CB 0.121 69.000 68.868 0.018 0.000 1.205 159 T HN 0.575 nan 8.240 nan 0.000 0.496 160 E N 1.811 122.032 120.200 0.035 0.000 2.322 160 E HA 0.551 4.900 4.350 -0.001 0.000 0.257 160 E C -0.354 176.281 176.600 0.058 0.000 1.155 160 E CA -0.779 55.643 56.400 0.038 0.000 0.936 160 E CB 0.239 29.956 29.700 0.028 0.000 1.130 160 E HN 0.191 nan 8.360 nan 0.000 0.465 161 N N -0.429 118.311 118.700 0.067 0.000 2.610 161 N HA -0.144 4.596 4.740 -0.001 0.000 0.271 161 N C 0.130 175.742 175.510 0.169 0.000 1.146 161 N CA 0.727 53.844 53.050 0.112 0.000 0.711 161 N CB -0.897 37.651 38.487 0.101 0.000 0.883 161 N HN 0.689 nan 8.380 nan 0.000 0.548 162 G N -0.149 108.737 108.800 0.143 0.000 2.985 162 G HA2 0.496 4.456 3.960 -0.001 0.000 0.209 162 G HA3 0.496 4.456 3.960 -0.001 0.000 0.209 162 G C 0.790 175.856 174.900 0.277 0.000 1.165 162 G CA 0.714 45.913 45.100 0.165 0.000 0.776 162 G HN 1.026 nan 8.290 nan 0.000 0.541 163 G N -0.924 108.044 108.800 0.279 0.000 2.361 163 G HA2 0.383 4.342 3.960 -0.001 0.000 0.305 163 G HA3 0.383 4.342 3.960 -0.001 0.000 0.305 163 G C -1.781 173.268 174.900 0.249 0.000 1.367 163 G CA -0.327 44.965 45.100 0.321 0.000 0.951 163 G HN 0.416 nan 8.290 nan 0.000 0.615 164 E N -0.538 119.798 120.200 0.226 0.000 2.343 164 E HA 0.588 4.938 4.350 -0.001 0.000 0.288 164 E C -0.499 176.025 176.600 -0.126 0.000 0.907 164 E CA -0.500 55.943 56.400 0.070 0.000 0.792 164 E CB 1.533 31.283 29.700 0.084 0.000 1.275 164 E HN 1.443 nan 8.360 nan 0.000 0.402 165 A N 3.084 125.704 122.820 -0.333 0.000 2.301 165 A HA 0.654 4.973 4.320 -0.001 0.000 0.312 165 A C -0.427 176.846 177.584 -0.518 0.000 1.182 165 A CA -0.308 51.258 52.037 -0.785 0.000 0.826 165 A CB 1.508 19.934 19.000 -0.957 0.000 1.134 165 A HN 0.488 nan 8.150 nan 0.000 0.501 166 T N 2.427 116.638 114.554 -0.572 0.000 2.809 166 T HA 0.532 4.881 4.350 -0.001 0.000 0.284 166 T C -1.138 173.377 174.700 -0.309 0.000 0.992 166 T CA 0.104 62.049 62.100 -0.259 0.000 0.957 166 T CB 0.128 68.970 68.868 -0.043 0.000 0.942 166 T HN 0.346 nan 8.240 nan 0.000 0.439 167 F N 1.838 121.881 119.950 0.155 0.000 2.388 167 F HA 0.554 5.080 4.527 -0.001 0.000 0.358 167 F C 1.272 177.268 175.800 0.327 0.000 1.122 167 F CA -0.405 57.752 58.000 0.262 0.000 1.056 167 F CB 1.445 40.578 39.000 0.222 0.000 1.155 167 F HN 0.846 nan 8.300 nan 0.000 0.461 168 G N 1.762 110.852 108.800 0.484 0.000 2.165 168 G HA2 0.266 4.226 3.960 -0.001 0.000 0.226 168 G HA3 0.266 4.226 3.960 -0.001 0.000 0.226 168 G C 0.081 175.107 174.900 0.210 0.000 1.035 168 G CA -0.213 45.100 45.100 0.355 0.000 0.744 168 G HN 1.472 nan 8.290 nan 0.000 0.501 169 G N -1.018 107.891 108.800 0.182 0.000 2.327 169 G HA2 0.630 4.589 3.960 -0.001 0.000 0.291 169 G HA3 0.630 4.589 3.960 -0.001 0.000 0.291 169 G C -0.787 174.191 174.900 0.130 0.000 1.290 169 G CA -0.090 45.088 45.100 0.130 0.000 0.857 169 G HN 1.693 nan 8.290 nan 0.000 0.520 170 I N -2.498 118.161 120.570 0.148 0.000 2.865 170 I HA 0.749 4.919 4.170 -0.001 0.000 0.302 170 I C -1.827 174.414 176.117 0.207 0.000 1.140 170 I CA -1.003 60.428 61.300 0.219 0.000 1.021 170 I CB 2.722 40.889 38.000 0.279 0.000 1.233 170 I HN 0.394 nan 8.210 nan 0.000 0.427 171 D N 3.532 124.074 120.400 0.235 0.000 2.317 171 D HA 0.204 4.843 4.640 -0.001 0.000 0.234 171 D C 0.349 176.667 176.300 0.029 0.000 1.112 171 D CA 0.030 54.080 54.000 0.083 0.000 0.840 171 D CB 1.574 42.393 40.800 0.032 0.000 1.078 171 D HN 0.664 nan 8.370 nan 0.000 0.486 172 E N 1.159 121.331 120.200 -0.047 0.000 2.511 172 E HA -0.084 4.265 4.350 -0.001 0.000 0.196 172 E C 1.443 177.732 176.600 -0.518 0.000 1.066 172 E CA 0.121 56.326 56.400 -0.325 0.000 0.871 172 E CB 0.337 29.885 29.700 -0.253 0.000 0.863 172 E HN 0.378 nan 8.360 nan 0.000 0.520 173 S N 0.335 115.839 115.700 -0.328 0.000 2.528 173 S HA 0.041 4.510 4.470 -0.001 0.000 0.219 173 S C 1.466 175.856 174.600 -0.350 0.000 0.985 173 S CA 0.182 58.199 58.200 -0.306 0.000 0.914 173 S CB 0.246 63.319 63.200 -0.211 0.000 0.776 173 S HN 0.034 nan 8.310 nan 0.000 0.526 174 K N 0.678 120.839 120.400 -0.399 0.000 2.358 174 K HA 0.255 4.575 4.320 -0.001 0.000 0.197 174 K C -0.346 176.091 176.600 -0.273 0.000 1.025 174 K CA -0.024 55.995 56.287 -0.446 0.000 1.104 174 K CB 0.311 32.502 32.500 -0.514 0.000 0.855 174 K HN 0.650 nan 8.250 nan 0.000 0.531 175 F N -1.335 118.353 119.950 -0.436 0.000 2.643 175 F HA 0.584 5.111 4.527 -0.001 0.000 0.314 175 F C -1.098 174.593 175.800 -0.182 0.000 1.096 175 F CA -1.365 56.461 58.000 -0.290 0.000 0.953 175 F CB 1.232 40.035 39.000 -0.329 0.000 1.345 175 F HN -0.452 nan 8.300 nan 0.000 0.468 176 K N 1.871 122.273 120.400 0.004 0.000 2.345 176 K HA 0.616 4.935 4.320 -0.001 0.000 0.255 176 K C -0.043 176.602 176.600 0.074 0.000 0.934 176 K CA -0.002 56.255 56.287 -0.050 0.000 0.801 176 K CB 1.526 34.002 32.500 -0.039 0.000 1.137 176 K HN 1.342 nan 8.250 nan 0.000 0.424 177 G N 3.100 111.919 108.800 0.032 0.000 2.660 177 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.215 177 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.215 177 G C -0.928 174.063 174.900 0.152 0.000 1.345 177 G CA -0.680 44.466 45.100 0.078 0.000 0.877 177 G HN 0.593 nan 8.290 nan 0.000 0.549 178 D N -0.232 120.234 120.400 0.110 0.000 2.344 178 D HA 0.552 5.191 4.640 -0.001 0.000 0.244 178 D C 0.949 177.281 176.300 0.054 0.000 1.134 178 D CA 0.111 54.171 54.000 0.099 0.000 0.930 178 D CB 0.790 41.625 40.800 0.058 0.000 1.175 178 D HN 0.521 nan 8.370 nan 0.000 0.437 179 I N 0.520 121.078 120.570 -0.021 0.000 2.428 179 I HA 0.176 4.345 4.170 -0.001 0.000 0.296 179 I C 0.263 176.141 176.117 -0.398 0.000 0.985 179 I CA -0.307 60.824 61.300 -0.281 0.000 1.260 179 I CB 1.487 39.240 38.000 -0.412 0.000 1.389 179 I HN 0.026 nan 8.210 nan 0.000 0.484 180 T N 4.296 118.545 114.554 -0.508 0.000 2.772 180 T HA 0.315 4.664 4.350 -0.001 0.000 0.288 180 T C -0.969 173.396 174.700 -0.558 0.000 0.994 180 T CA -0.401 61.433 62.100 -0.443 0.000 0.951 180 T CB 0.331 69.045 68.868 -0.257 0.000 0.933 180 T HN 0.294 nan 8.240 nan 0.000 0.447 181 W N 3.655 124.895 121.300 -0.099 0.000 2.338 181 W HA 0.591 5.251 4.660 -0.001 0.000 0.307 181 W C -0.404 176.122 176.519 0.013 0.000 1.167 181 W CA -0.927 56.391 57.345 -0.045 0.000 1.208 181 W CB 0.540 29.992 29.460 -0.014 0.000 1.228 181 W HN 0.359 nan 8.180 nan 0.000 0.499 182 L N 6.709 128.076 121.223 0.239 0.000 2.342 182 L HA 0.413 4.752 4.340 -0.001 0.000 0.276 182 L C -2.155 174.834 176.870 0.198 0.000 0.997 182 L CA -2.354 52.607 54.840 0.201 0.000 0.838 182 L CB 1.343 43.462 42.059 0.099 0.000 1.224 182 L HN 0.074 nan 8.230 nan 0.000 0.416 183 P HA 0.071 nan 4.420 nan 0.000 0.276 183 P C -0.121 177.256 177.300 0.128 0.000 1.235 183 P CA -0.205 62.989 63.100 0.157 0.000 0.772 183 P CB 0.977 32.754 31.700 0.129 0.000 0.871 184 V N 4.970 124.965 119.914 0.135 0.000 2.599 184 V HA -0.040 4.080 4.120 -0.001 0.000 0.300 184 V C 2.185 178.288 176.094 0.015 0.000 1.034 184 V CA 0.508 62.858 62.300 0.084 0.000 1.115 184 V CB -0.031 31.836 31.823 0.073 0.000 0.934 184 V HN 0.638 nan 8.190 nan 0.000 0.485 185 R N 4.029 124.530 120.500 0.002 0.000 2.161 185 R HA 0.165 4.504 4.340 -0.001 0.000 0.213 185 R C 0.920 177.183 176.300 -0.062 0.000 1.055 185 R CA 0.681 56.777 56.100 -0.006 0.000 0.996 185 R CB 0.295 30.610 30.300 0.025 0.000 0.901 185 R HN 0.678 nan 8.270 nan 0.000 0.456 186 R N 0.428 120.854 120.500 -0.124 0.000 2.522 186 R HA 0.162 4.501 4.340 -0.001 0.000 0.273 186 R C -1.434 174.641 176.300 -0.375 0.000 1.133 186 R CA -0.581 55.400 56.100 -0.198 0.000 0.969 186 R CB 1.556 31.771 30.300 -0.141 0.000 1.235 186 R HN -0.019 nan 8.270 nan 0.000 0.433 187 K N 2.752 122.843 120.400 -0.515 0.000 2.111 187 K HA 0.270 4.589 4.320 -0.001 0.000 0.249 187 K C 0.036 176.241 176.600 -0.658 0.000 1.157 187 K CA 0.138 55.867 56.287 -0.930 0.000 1.048 187 K CB 1.028 33.004 32.500 -0.873 0.000 1.498 187 K HN 0.623 nan 8.250 nan 0.000 0.344 188 A N 2.067 124.537 122.820 -0.582 0.000 1.674 188 A HA 0.181 4.500 4.320 -0.001 0.000 0.144 188 A C -0.647 176.727 177.584 -0.350 0.000 1.502 188 A CA -0.232 51.522 52.037 -0.472 0.000 1.644 188 A CB -0.002 18.591 19.000 -0.677 0.000 1.505 188 A HN 0.335 nan 8.150 nan 0.000 1.092 189 Y N -1.369 118.870 120.300 -0.101 0.000 2.418 189 Y HA 0.478 5.028 4.550 -0.001 0.000 0.327 189 Y C -0.318 175.565 175.900 -0.029 0.000 1.309 189 Y CA -1.176 56.915 58.100 -0.015 0.000 1.423 189 Y CB 0.155 38.596 38.460 -0.031 0.000 1.423 189 Y HN 0.432 nan 8.280 nan 0.000 0.532 190 W N 1.542 123.029 121.300 0.313 0.000 1.738 190 W HA 0.300 4.960 4.660 -0.001 0.000 0.399 190 W C -0.017 176.551 176.519 0.081 0.000 0.744 190 W CA -0.410 57.090 57.345 0.257 0.000 1.695 190 W CB -0.046 29.593 29.460 0.298 0.000 1.820 190 W HN 0.346 nan 8.180 nan 0.000 0.262 191 E N 2.199 122.502 120.200 0.172 0.000 2.229 191 E HA 0.323 4.673 4.350 -0.001 0.000 0.283 191 E C -0.040 176.565 176.600 0.008 0.000 1.030 191 E CA -0.424 56.009 56.400 0.055 0.000 0.836 191 E CB 0.951 30.690 29.700 0.065 0.000 1.068 191 E HN 0.215 nan 8.360 nan 0.000 0.401 192 V N 1.299 121.162 119.914 -0.085 0.000 3.267 192 V HA 0.527 4.646 4.120 -0.001 0.000 0.317 192 V C -0.393 175.730 176.094 0.048 0.000 1.131 192 V CA -1.074 61.195 62.300 -0.051 0.000 1.031 192 V CB 1.412 33.127 31.823 -0.180 0.000 1.159 192 V HN 0.587 nan 8.190 nan 0.000 0.454 193 K N 1.199 121.686 120.400 0.146 0.000 2.249 193 K HA 0.395 4.715 4.320 -0.001 0.000 0.280 193 K C -1.245 175.599 176.600 0.408 0.000 1.033 193 K CA -0.190 56.234 56.287 0.227 0.000 0.946 193 K CB 0.897 33.514 32.500 0.195 0.000 1.005 193 K HN 0.621 nan 8.250 nan 0.000 0.469 194 F N 3.793 123.881 119.950 0.230 0.000 2.293 194 F HA 0.175 4.702 4.527 -0.001 0.000 0.370 194 F C 0.794 176.697 175.800 0.173 0.000 1.090 194 F CA -0.999 57.184 58.000 0.305 0.000 1.133 194 F CB 0.340 39.523 39.000 0.304 0.000 1.360 194 F HN 0.628 nan 8.300 nan 0.000 0.489 195 E N 2.783 123.081 120.200 0.164 0.000 2.102 195 E HA 0.216 4.565 4.350 -0.001 0.000 0.190 195 E C 0.840 177.288 176.600 -0.253 0.000 0.971 195 E CA 0.492 56.873 56.400 -0.033 0.000 0.821 195 E CB 0.302 30.048 29.700 0.077 0.000 0.777 195 E HN 0.666 nan 8.360 nan 0.000 0.460 196 G N 0.417 109.053 108.800 -0.274 0.000 2.690 196 G HA2 0.590 4.550 3.960 -0.001 0.000 0.291 196 G HA3 0.590 4.550 3.960 -0.001 0.000 0.291 196 G C -1.815 172.783 174.900 -0.504 0.000 1.403 196 G CA -0.585 44.201 45.100 -0.524 0.000 0.864 196 G HN 0.056 nan 8.290 nan 0.000 0.480 197 I N 0.309 120.429 120.570 -0.750 0.000 2.651 197 I HA 0.700 4.870 4.170 -0.001 0.000 0.287 197 I C -0.187 175.654 176.117 -0.459 0.000 1.244 197 I CA 0.086 61.103 61.300 -0.472 0.000 1.061 197 I CB 1.683 39.469 38.000 -0.356 0.000 1.286 197 I HN 1.038 nan 8.210 nan 0.000 0.434 198 G N 6.316 115.021 108.800 -0.157 0.000 2.684 198 G HA2 0.774 4.734 3.960 -0.001 0.000 0.290 198 G HA3 0.774 4.734 3.960 -0.001 0.000 0.290 198 G C -2.242 172.643 174.900 -0.026 0.000 1.425 198 G CA -0.768 44.344 45.100 0.022 0.000 0.822 198 G HN 1.028 nan 8.290 nan 0.000 0.482 199 L N 0.235 121.447 121.223 -0.019 0.000 2.847 199 L HA 0.571 4.911 4.340 -0.001 0.000 0.261 199 L C 0.557 177.416 176.870 -0.018 0.000 0.926 199 L CA 0.880 55.697 54.840 -0.039 0.000 1.010 199 L CB 1.177 43.160 42.059 -0.126 0.000 1.538 199 L HN 2.347 nan 8.230 nan 0.000 0.465 200 G N 3.754 112.555 108.800 0.002 0.000 2.523 200 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.271 200 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.271 200 G C 0.238 175.138 174.900 -0.001 0.000 1.146 200 G CA 0.481 45.582 45.100 0.002 0.000 0.961 200 G HN 0.717 nan 8.290 nan 0.000 0.549 201 D N 2.563 122.961 120.400 -0.003 0.000 2.323 201 D HA 0.184 4.824 4.640 -0.001 0.000 0.209 201 D C 0.844 177.146 176.300 0.003 0.000 0.973 201 D CA 1.233 55.231 54.000 -0.003 0.000 0.874 201 D CB 0.175 40.971 40.800 -0.006 0.000 0.930 201 D HN 0.641 nan 8.370 nan 0.000 0.521 202 E N -0.050 120.153 120.200 0.005 0.000 2.241 202 E HA 0.248 4.597 4.350 -0.001 0.000 0.263 202 E C -1.268 175.356 176.600 0.040 0.000 0.882 202 E CA -0.759 55.646 56.400 0.010 0.000 0.769 202 E CB 2.163 31.849 29.700 -0.024 0.000 1.185 202 E HN -0.031 nan 8.360 nan 0.000 0.415 203 Y N 1.951 122.195 120.300 -0.093 0.000 2.341 203 Y HA 0.561 5.110 4.550 -0.001 0.000 0.338 203 Y C -1.092 174.733 175.900 -0.126 0.000 0.965 203 Y CA -0.818 57.213 58.100 -0.114 0.000 1.108 203 Y CB 1.339 39.738 38.460 -0.102 0.000 1.180 203 Y HN 0.646 nan 8.280 nan 0.000 0.458 204 A N 6.120 128.601 122.820 -0.565 0.000 2.260 204 A HA 0.458 4.778 4.320 -0.001 0.000 0.314 204 A C -0.690 176.461 177.584 -0.722 0.000 1.257 204 A CA -0.723 51.012 52.037 -0.504 0.000 0.871 204 A CB 0.287 19.052 19.000 -0.392 0.000 1.166 204 A HN 0.839 nan 8.150 nan 0.000 0.522 205 E N 1.920 121.846 120.200 -0.456 0.000 2.283 205 E HA 0.526 4.876 4.350 -0.001 0.000 0.278 205 E C -0.959 175.412 176.600 -0.382 0.000 1.027 205 E CA -0.186 55.997 56.400 -0.362 0.000 0.843 205 E CB 1.274 30.882 29.700 -0.152 0.000 1.062 205 E HN 0.605 nan 8.360 nan 0.000 0.401 206 L N 1.698 122.674 121.223 -0.412 0.000 2.354 206 L HA 0.507 4.846 4.340 -0.001 0.000 0.264 206 L C -0.185 176.537 176.870 -0.247 0.000 1.008 206 L CA -0.913 53.627 54.840 -0.499 0.000 0.819 206 L CB 1.776 43.277 42.059 -0.930 0.000 1.339 206 L HN 0.404 nan 8.230 nan 0.000 0.420 207 E N 0.561 120.679 120.200 -0.136 0.000 2.234 207 E HA 0.363 4.712 4.350 -0.001 0.000 0.266 207 E C -0.741 175.985 176.600 0.210 0.000 0.877 207 E CA -0.717 55.703 56.400 0.034 0.000 0.758 207 E CB 1.954 31.663 29.700 0.016 0.000 1.170 207 E HN 0.636 nan 8.360 nan 0.000 0.415 208 S N 1.083 116.880 115.700 0.163 0.000 3.631 208 S HA -0.186 4.283 4.470 -0.001 0.000 0.366 208 S C -0.539 174.162 174.600 0.168 0.000 0.993 208 S CA 0.845 59.131 58.200 0.143 0.000 1.167 208 S CB -1.477 61.774 63.200 0.084 0.000 0.909 208 S HN 0.516 nan 8.310 nan 0.000 0.478 209 H N -0.339 118.770 119.070 0.065 0.000 2.569 209 H HA 0.755 5.311 4.556 -0.001 0.000 0.357 209 H C 0.658 176.104 175.328 0.198 0.000 1.153 209 H CA 0.562 56.684 56.048 0.123 0.000 1.193 209 H CB 1.705 31.513 29.762 0.076 0.000 1.602 209 H HN 0.399 nan 8.280 nan 0.000 0.523 213 A N 3.459 126.129 122.820 -0.250 0.000 2.294 213 A HA 0.595 4.915 4.320 -0.001 0.000 0.316 213 A C 0.130 177.595 177.584 -0.198 0.000 1.359 213 A CA -0.408 51.517 52.037 -0.185 0.000 0.956 213 A CB -0.280 18.520 19.000 -0.332 0.000 1.155 213 A HN 0.835 nan 8.150 nan 0.000 0.544 214 I N 3.028 123.510 120.570 -0.146 0.000 2.573 214 I HA 0.045 4.215 4.170 -0.001 0.000 0.295 214 I C -0.065 176.043 176.117 -0.015 0.000 1.141 214 I CA 0.420 61.628 61.300 -0.153 0.000 1.364 214 I CB -0.571 37.323 38.000 -0.177 0.000 1.447 214 I HN 0.487 nan 8.210 nan 0.000 0.571 215 D N 4.923 125.261 120.400 -0.103 0.000 2.349 215 D HA 0.190 4.829 4.640 -0.001 0.000 0.232 215 D C 1.209 177.411 176.300 -0.163 0.000 1.071 215 D CA -0.295 53.643 54.000 -0.104 0.000 0.832 215 D CB 1.514 42.253 40.800 -0.101 0.000 1.086 215 D HN 0.581 nan 8.370 nan 0.000 0.504 216 T N -0.225 114.165 114.554 -0.272 0.000 3.100 216 T HA 0.126 4.475 4.350 -0.001 0.000 0.253 216 T C 1.615 176.187 174.700 -0.214 0.000 1.118 216 T CA 0.339 62.218 62.100 -0.369 0.000 1.058 216 T CB 0.217 68.602 68.868 -0.805 0.000 0.953 216 T HN 0.297 nan 8.240 nan 0.000 0.515 217 G N 0.988 109.701 108.800 -0.145 0.000 2.985 217 G HA2 0.245 4.205 3.960 -0.001 0.000 0.209 217 G HA3 0.245 4.205 3.960 -0.001 0.000 0.209 217 G C 0.299 175.181 174.900 -0.030 0.000 1.165 217 G CA -0.011 45.039 45.100 -0.084 0.000 0.776 217 G HN 0.530 nan 8.290 nan 0.000 0.541 218 T N 0.027 114.571 114.554 -0.016 0.000 2.823 218 T HA 0.396 4.745 4.350 -0.001 0.000 0.279 218 T C 1.224 175.953 174.700 0.049 0.000 0.998 218 T CA -0.335 61.780 62.100 0.025 0.000 0.994 218 T CB 1.977 70.856 68.868 0.018 0.000 0.960 218 T HN 0.058 nan 8.240 nan 0.000 0.448 219 S N 2.143 117.893 115.700 0.083 0.000 2.362 219 S HA 0.106 4.576 4.470 -0.001 0.000 0.221 219 S C 1.068 175.725 174.600 0.095 0.000 1.032 219 S CA 0.384 58.650 58.200 0.110 0.000 0.973 219 S CB -0.333 62.939 63.200 0.121 0.000 0.849 219 S HN 0.485 nan 8.310 nan 0.000 0.465 220 L N 0.222 121.495 121.223 0.083 0.000 2.985 220 L HA 0.541 4.881 4.340 -0.001 0.000 0.201 220 L C -0.345 176.569 176.870 0.073 0.000 1.291 220 L CA -0.744 54.147 54.840 0.086 0.000 1.141 220 L CB 0.138 42.246 42.059 0.082 0.000 2.131 220 L HN 0.115 nan 8.230 nan 0.000 0.538 221 I N -0.318 120.300 120.570 0.080 0.000 2.478 221 I HA 0.232 4.402 4.170 -0.001 0.000 0.287 221 I C -0.538 175.618 176.117 0.064 0.000 1.042 221 I CA -0.300 61.039 61.300 0.066 0.000 1.067 221 I CB 1.977 40.048 38.000 0.118 0.000 1.233 221 I HN 0.493 nan 8.210 nan 0.000 0.431 222 T N 5.693 120.279 114.554 0.054 0.000 2.795 222 T HA 0.781 5.130 4.350 -0.001 0.000 0.282 222 T C -0.622 174.129 174.700 0.086 0.000 0.980 222 T CA -0.517 61.619 62.100 0.060 0.000 1.012 222 T CB 0.970 69.877 68.868 0.065 0.000 0.936 222 T HN 0.375 nan 8.240 nan 0.000 0.457 223 L N 3.871 125.142 121.223 0.080 0.000 2.341 223 L HA 0.557 4.896 4.340 -0.001 0.000 0.267 223 L C -2.332 174.604 176.870 0.109 0.000 1.009 223 L CA -3.136 51.786 54.840 0.136 0.000 0.819 223 L CB 2.388 44.531 42.059 0.140 0.000 1.323 223 L HN 0.434 nan 8.230 nan 0.000 0.425 224 P HA -0.083 nan 4.420 nan 0.000 0.263 224 P C 0.634 177.968 177.300 0.057 0.000 1.175 224 P CA 0.255 63.421 63.100 0.109 0.000 0.761 224 P CB 0.650 32.450 31.700 0.166 0.000 0.794 225 S N 3.119 118.830 115.700 0.020 0.000 2.393 225 S HA -0.246 4.223 4.470 -0.001 0.000 0.234 225 S C 2.128 176.732 174.600 0.007 0.000 1.064 225 S CA 1.977 60.181 58.200 0.007 0.000 1.088 225 S CB -1.776 61.425 63.200 0.002 0.000 0.939 225 S HN 0.559 nan 8.310 nan 0.000 0.448 226 G N 0.760 109.568 108.800 0.014 0.000 2.448 226 G HA2 0.118 4.077 3.960 -0.001 0.000 0.218 226 G HA3 0.118 4.077 3.960 -0.001 0.000 0.218 226 G C 1.481 176.371 174.900 -0.017 0.000 1.135 226 G CA 0.679 45.780 45.100 0.002 0.000 0.784 226 G HN 0.536 nan 8.290 nan 0.000 0.543 227 L N 0.328 121.545 121.223 -0.010 0.000 2.179 227 L HA 0.101 4.441 4.340 -0.001 0.000 0.208 227 L C 3.269 180.102 176.870 -0.062 0.000 1.096 227 L CA 0.728 55.544 54.840 -0.040 0.000 0.779 227 L CB -0.172 41.879 42.059 -0.014 0.000 0.922 227 L HN 0.283 nan 8.230 nan 0.000 0.443 228 A N 0.124 122.911 122.820 -0.055 0.000 1.898 228 A HA -0.178 4.141 4.320 -0.001 0.000 0.216 228 A C 2.129 179.608 177.584 -0.175 0.000 1.181 228 A CA 1.324 53.291 52.037 -0.115 0.000 0.620 228 A CB -0.317 18.618 19.000 -0.108 0.000 0.819 228 A HN 0.429 nan 8.150 nan 0.000 0.442 229 E N -0.598 119.538 120.200 -0.107 0.000 2.150 229 E HA -0.194 4.155 4.350 -0.001 0.000 0.193 229 E C 2.028 178.594 176.600 -0.057 0.000 0.985 229 E CA 1.275 57.637 56.400 -0.064 0.000 0.814 229 E CB -0.335 29.374 29.700 0.014 0.000 0.752 229 E HN 0.807 nan 8.360 nan 0.000 0.466 230 M N 0.821 120.381 119.600 -0.066 0.000 2.064 230 M HA -0.165 4.314 4.480 -0.001 0.000 0.260 230 M C 2.157 178.404 176.300 -0.089 0.000 1.073 230 M CA 1.581 56.842 55.300 -0.066 0.000 1.124 230 M CB -0.098 32.459 32.600 -0.071 0.000 1.326 230 M HN 0.022 nan 8.290 nan 0.000 0.410 231 I N 1.659 122.153 120.570 -0.127 0.000 2.151 231 I HA -0.348 3.822 4.170 -0.001 0.000 0.243 231 I C 1.857 177.888 176.117 -0.144 0.000 1.080 231 I CA 2.078 63.281 61.300 -0.161 0.000 1.339 231 I CB -0.670 37.202 38.000 -0.214 0.000 1.039 231 I HN 0.476 nan 8.210 nan 0.000 0.409 232 N N 0.107 118.714 118.700 -0.155 0.000 2.120 232 N HA -0.169 4.570 4.740 -0.001 0.000 0.188 232 N C 1.926 177.427 175.510 -0.015 0.000 1.024 232 N CA 1.231 54.214 53.050 -0.113 0.000 0.852 232 N CB -0.273 38.056 38.487 -0.264 0.000 1.003 232 N HN 0.398 nan 8.380 nan 0.000 0.424 233 A N 1.645 124.459 122.820 -0.011 0.000 1.865 233 A HA -0.226 4.093 4.320 -0.001 0.000 0.217 233 A C 1.954 179.538 177.584 0.000 0.000 1.191 233 A CA 1.566 53.612 52.037 0.014 0.000 0.623 233 A CB -0.603 18.400 19.000 0.006 0.000 0.826 233 A HN 0.316 nan 8.150 nan 0.000 0.444 234 E N -0.113 120.072 120.200 -0.024 0.000 2.160 234 E HA -0.175 4.174 4.350 -0.001 0.000 0.195 234 E C 1.802 178.396 176.600 -0.010 0.000 0.991 234 E CA 1.389 57.774 56.400 -0.024 0.000 0.810 234 E CB -0.459 29.213 29.700 -0.046 0.000 0.742 234 E HN 0.921 nan 8.360 nan 0.000 0.466 235 I N -2.857 117.708 120.570 -0.010 0.000 3.684 235 I HA 0.271 4.440 4.170 -0.001 0.000 0.304 235 I C 1.166 177.305 176.117 0.037 0.000 1.278 235 I CA 0.688 62.006 61.300 0.029 0.000 1.272 235 I CB -0.074 37.969 38.000 0.071 0.000 1.029 235 I HN 0.135 nan 8.210 nan 0.000 0.458 236 G N 1.752 110.570 108.800 0.030 0.000 2.148 236 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.254 236 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.254 236 G C 0.413 175.341 174.900 0.047 0.000 0.981 236 G CA 0.090 45.209 45.100 0.032 0.000 0.670 236 G HN 0.952 nan 8.290 nan 0.000 0.528 237 A N -0.145 122.721 122.820 0.076 0.000 2.396 237 A HA 0.670 4.990 4.320 -0.001 0.000 0.279 237 A C 0.429 178.126 177.584 0.188 0.000 1.165 237 A CA 0.343 52.456 52.037 0.126 0.000 0.824 237 A CB 0.458 19.553 19.000 0.159 0.000 1.100 237 A HN 0.229 nan 8.150 nan 0.000 0.516 238 K N 1.521 121.974 120.400 0.088 0.000 2.123 238 K HA 0.290 4.609 4.320 -0.001 0.000 0.259 238 K C 0.037 176.552 176.600 -0.142 0.000 0.960 238 K CA -0.469 55.829 56.287 0.018 0.000 0.872 238 K CB 1.238 33.724 32.500 -0.023 0.000 1.079 238 K HN 0.614 nan 8.250 nan 0.000 0.440 239 K N 1.838 121.999 120.400 -0.398 0.000 2.250 239 K HA 0.091 4.410 4.320 -0.001 0.000 0.277 239 K C 0.320 176.758 176.600 -0.270 0.000 1.091 239 K CA -0.023 55.874 56.287 -0.650 0.000 1.046 239 K CB -0.198 31.862 32.500 -0.734 0.000 0.982 239 K HN 0.792 nan 8.250 nan 0.000 0.429 240 G N 3.343 112.022 108.800 -0.202 0.000 2.525 240 G HA2 -0.129 3.830 3.960 -0.001 0.000 0.276 240 G HA3 -0.129 3.830 3.960 -0.001 0.000 0.276 240 G C 1.035 175.932 174.900 -0.005 0.000 1.388 240 G CA -0.136 44.885 45.100 -0.133 0.000 1.050 240 G HN 0.979 nan 8.290 nan 0.000 0.520 241 W N -1.664 119.608 121.300 -0.048 0.000 2.235 241 W HA -0.219 4.440 4.660 -0.001 0.000 0.330 241 W C 0.847 177.342 176.519 -0.040 0.000 1.329 241 W CA 1.446 58.769 57.345 -0.037 0.000 1.337 241 W CB -1.200 28.246 29.460 -0.024 0.000 1.115 241 W HN 0.318 nan 8.180 nan 0.000 0.491 242 T N 0.517 115.216 114.554 0.241 0.000 3.248 242 T HA 0.416 4.765 4.350 -0.001 0.000 0.271 242 T C 1.338 176.071 174.700 0.054 0.000 1.005 242 T CA 0.539 62.726 62.100 0.144 0.000 0.902 242 T CB -0.193 68.776 68.868 0.168 0.000 1.102 242 T HN 0.574 nan 8.240 nan 0.000 0.548 243 G N 1.468 110.265 108.800 -0.004 0.000 2.234 243 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.260 243 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.260 243 G C 0.131 175.009 174.900 -0.038 0.000 0.987 243 G CA 0.223 45.301 45.100 -0.036 0.000 0.625 243 G HN 0.544 nan 8.290 nan 0.000 0.532 244 Q N -0.603 119.189 119.800 -0.013 0.000 2.221 244 Q HA 0.670 5.010 4.340 -0.001 0.000 0.242 244 Q C -0.752 175.251 176.000 0.005 0.000 0.940 244 Q CA -0.769 55.064 55.803 0.049 0.000 0.896 244 Q CB 0.532 29.301 28.738 0.051 0.000 1.226 244 Q HN 0.283 nan 8.270 nan 0.000 0.463 245 Y N 1.097 121.395 120.300 -0.002 0.000 2.383 245 Y HA 0.288 4.838 4.550 -0.001 0.000 0.344 245 Y C 0.242 176.124 175.900 -0.030 0.000 0.986 245 Y CA -0.286 57.807 58.100 -0.011 0.000 1.175 245 Y CB 1.043 39.504 38.460 0.002 0.000 1.152 245 Y HN 0.536 nan 8.280 nan 0.000 0.511 246 T N 3.013 117.585 114.554 0.029 0.000 2.945 246 T HA 0.879 5.229 4.350 -0.001 0.000 0.286 246 T C -0.578 174.110 174.700 -0.019 0.000 1.025 246 T CA -0.830 61.250 62.100 -0.032 0.000 1.039 246 T CB 1.440 70.216 68.868 -0.155 0.000 1.068 246 T HN 0.571 nan 8.240 nan 0.000 0.497 247 L N -1.391 119.813 121.223 -0.032 0.000 2.397 247 L HA 0.831 5.171 4.340 -0.001 0.000 0.251 247 L C -1.283 175.558 176.870 -0.047 0.000 1.064 247 L CA -1.304 53.521 54.840 -0.025 0.000 0.859 247 L CB 1.513 43.576 42.059 0.006 0.000 1.468 247 L HN 0.525 nan 8.230 nan 0.000 0.411 248 D N -0.089 120.288 120.400 -0.038 0.000 2.339 248 D HA 0.261 4.900 4.640 -0.001 0.000 0.241 248 D C 0.816 177.091 176.300 -0.041 0.000 1.183 248 D CA -0.304 53.672 54.000 -0.040 0.000 0.859 248 D CB 1.400 42.183 40.800 -0.029 0.000 1.067 248 D HN 0.700 nan 8.370 nan 0.000 0.484 249 c N 3.286 121.862 118.600 -0.040 0.000 2.398 249 c HA -0.192 4.377 4.570 -0.001 0.000 0.279 249 c C 1.833 175.904 174.090 -0.032 0.000 1.250 249 c CA 0.870 57.176 56.329 -0.038 0.000 1.786 249 c CB -1.409 41.092 42.510 -0.016 0.000 2.018 249 c HN 0.726 nan 8.230 nan 0.000 0.494 250 N N 0.233 118.923 118.700 -0.017 0.000 2.521 250 N HA -0.059 4.680 4.740 -0.001 0.000 0.188 250 N C 1.372 176.873 175.510 -0.015 0.000 1.146 250 N CA 1.133 54.181 53.050 -0.004 0.000 0.893 250 N CB -0.065 38.425 38.487 0.004 0.000 0.975 250 N HN 0.751 nan 8.380 nan 0.000 0.451 251 T N -2.441 112.091 114.554 -0.036 0.000 3.065 251 T HA 0.153 4.503 4.350 -0.001 0.000 0.252 251 T C 1.642 176.299 174.700 -0.071 0.000 1.099 251 T CA -0.118 61.961 62.100 -0.036 0.000 1.063 251 T CB 0.153 69.005 68.868 -0.026 0.000 0.948 251 T HN 0.064 nan 8.240 nan 0.000 0.506 252 R N 1.545 121.957 120.500 -0.146 0.000 2.105 252 R HA -0.036 4.303 4.340 -0.001 0.000 0.239 252 R C 1.461 177.639 176.300 -0.203 0.000 1.135 252 R CA 1.522 57.433 56.100 -0.315 0.000 0.967 252 R CB -0.363 29.515 30.300 -0.703 0.000 0.861 252 R HN 0.332 nan 8.270 nan 0.000 0.442 253 D N 0.010 120.389 120.400 -0.036 0.000 2.378 253 D HA -0.042 4.597 4.640 -0.001 0.000 0.227 253 D C 0.415 176.735 176.300 0.033 0.000 1.012 253 D CA 0.855 54.896 54.000 0.068 0.000 0.905 253 D CB -0.034 40.830 40.800 0.107 0.000 0.895 253 D HN 0.369 nan 8.370 nan 0.000 0.532 254 N N -0.996 117.705 118.700 0.001 0.000 2.171 254 N HA 0.154 4.894 4.740 -0.001 0.000 0.212 254 N C 0.029 175.546 175.510 0.012 0.000 1.184 254 N CA -0.172 52.884 53.050 0.010 0.000 0.888 254 N CB 1.202 39.693 38.487 0.008 0.000 1.038 254 N HN -0.027 nan 8.380 nan 0.000 0.517 255 L N 1.437 122.660 121.223 0.000 0.000 2.399 255 L HA 0.532 4.871 4.340 -0.001 0.000 0.265 255 L C -1.993 174.925 176.870 0.081 0.000 1.089 255 L CA -1.752 53.117 54.840 0.048 0.000 0.802 255 L CB 0.347 42.449 42.059 0.071 0.000 1.180 255 L HN -0.087 nan 8.230 nan 0.000 0.454 256 P HA 0.302 nan 4.420 nan 0.000 0.286 256 P C -1.480 175.946 177.300 0.210 0.000 1.292 256 P CA -0.760 62.411 63.100 0.118 0.000 0.842 256 P CB 0.668 32.413 31.700 0.075 0.000 1.207 257 D N -0.171 120.335 120.400 0.178 0.000 2.399 257 D HA 0.165 4.805 4.640 -0.001 0.000 0.241 257 D C -0.238 176.186 176.300 0.206 0.000 1.133 257 D CA 0.178 54.319 54.000 0.235 0.000 0.890 257 D CB 0.078 40.976 40.800 0.164 0.000 1.201 257 D HN 0.094 nan 8.370 nan 0.000 0.432 258 L N 3.233 124.622 121.223 0.277 0.000 2.276 258 L HA 0.358 4.698 4.340 -0.001 0.000 0.286 258 L C -0.746 176.184 176.870 0.101 0.000 1.061 258 L CA -0.190 54.684 54.840 0.057 0.000 0.807 258 L CB 0.479 42.572 42.059 0.057 0.000 1.177 258 L HN 0.259 nan 8.230 nan 0.000 0.429 259 I N 5.644 126.190 120.570 -0.041 0.000 2.389 259 I HA 0.284 4.454 4.170 -0.001 0.000 0.288 259 I C -0.822 175.255 176.117 -0.066 0.000 0.999 259 I CA -0.436 60.901 61.300 0.062 0.000 1.129 259 I CB 1.132 39.182 38.000 0.083 0.000 1.288 259 I HN 0.404 nan 8.210 nan 0.000 0.444 260 F N 4.032 124.020 119.950 0.063 0.000 2.425 260 F HA 0.352 4.879 4.527 -0.001 0.000 0.331 260 F C 0.523 176.242 175.800 -0.135 0.000 1.085 260 F CA -0.618 57.322 58.000 -0.099 0.000 1.028 260 F CB 1.382 40.095 39.000 -0.479 0.000 1.177 260 F HN 0.438 nan 8.300 nan 0.000 0.487 261 N N 2.281 121.029 118.700 0.081 0.000 2.524 261 N HA 0.430 5.169 4.740 -0.001 0.000 0.261 261 N C -1.943 173.718 175.510 0.252 0.000 0.998 261 N CA -0.408 52.720 53.050 0.131 0.000 0.915 261 N CB 0.573 39.165 38.487 0.176 0.000 1.187 261 N HN 0.259 nan 8.380 nan 0.000 0.507 262 F N 2.789 123.038 119.950 0.500 0.000 2.411 262 F HA 0.372 4.898 4.527 -0.001 0.000 0.352 262 F C 1.140 177.162 175.800 0.370 0.000 1.123 262 F CA -1.083 57.153 58.000 0.393 0.000 1.044 262 F CB 1.040 40.197 39.000 0.262 0.000 1.135 262 F HN 0.577 nan 8.300 nan 0.000 0.461 263 N N 1.922 120.889 118.700 0.445 0.000 2.708 263 N HA -0.225 4.515 4.740 -0.001 0.000 0.251 263 N C 0.981 176.622 175.510 0.217 0.000 1.123 263 N CA 1.617 54.859 53.050 0.320 0.000 0.739 263 N CB -0.857 37.843 38.487 0.355 0.000 1.113 263 N HN 1.160 nan 8.380 nan 0.000 0.561 264 G N -3.695 105.196 108.800 0.151 0.000 2.218 264 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.216 264 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.216 264 G C -0.211 174.547 174.900 -0.237 0.000 0.994 264 G CA 0.136 45.183 45.100 -0.088 0.000 0.637 264 G HN 0.391 nan 8.290 nan 0.000 0.505 265 Y N 1.185 121.554 120.300 0.115 0.000 2.420 265 Y HA 0.669 5.218 4.550 -0.001 0.000 0.334 265 Y C 0.380 176.142 175.900 -0.230 0.000 1.094 265 Y CA -1.145 56.914 58.100 -0.068 0.000 1.126 265 Y CB 1.173 39.590 38.460 -0.071 0.000 1.217 265 Y HN 0.001 nan 8.280 nan 0.000 0.462 266 N N 2.071 120.596 118.700 -0.292 0.000 2.430 266 N HA 0.396 5.136 4.740 -0.001 0.000 0.292 266 N C -1.683 173.392 175.510 -0.725 0.000 1.051 266 N CA -0.385 52.481 53.050 -0.307 0.000 0.917 266 N CB 1.103 39.520 38.487 -0.117 0.000 1.164 266 N HN 0.419 nan 8.380 nan 0.000 0.484 267 F N 0.092 120.094 119.950 0.086 0.000 2.553 267 F HA 0.294 4.821 4.527 -0.001 0.000 0.335 267 F C 0.508 176.463 175.800 0.257 0.000 1.148 267 F CA -0.731 57.307 58.000 0.064 0.000 0.963 267 F CB 1.438 40.351 39.000 -0.145 0.000 1.217 267 F HN 0.069 nan 8.300 nan 0.000 0.441 268 T N 4.848 119.655 114.554 0.422 0.000 2.907 268 T HA 0.796 5.146 4.350 -0.001 0.000 0.284 268 T C -0.346 174.626 174.700 0.453 0.000 1.004 268 T CA -0.465 61.870 62.100 0.391 0.000 1.063 268 T CB 1.296 70.314 68.868 0.250 0.000 0.992 268 T HN 0.540 nan 8.240 nan 0.000 0.483 269 I N -1.254 119.572 120.570 0.427 0.000 2.607 269 I HA 0.792 4.962 4.170 -0.001 0.000 0.290 269 I C 0.197 176.522 176.117 0.347 0.000 1.129 269 I CA -1.146 60.387 61.300 0.389 0.000 1.042 269 I CB 1.719 39.983 38.000 0.440 0.000 1.242 269 I HN 0.680 nan 8.210 nan 0.000 0.421 270 G N 4.154 113.075 108.800 0.201 0.000 2.599 270 G HA2 0.477 4.437 3.960 -0.001 0.000 0.264 270 G HA3 0.477 4.437 3.960 -0.001 0.000 0.264 270 G C -1.622 173.142 174.900 -0.227 0.000 1.200 270 G CA -1.337 43.817 45.100 0.091 0.000 0.896 270 G HN 0.611 nan 8.290 nan 0.000 0.536 271 P HA -0.088 nan 4.420 nan 0.000 0.230 271 P C 0.378 177.218 177.300 -0.766 0.000 1.158 271 P CA 1.006 63.439 63.100 -1.112 0.000 0.769 271 P CB 0.145 31.475 31.700 -0.617 0.000 0.807 272 Y N 0.030 120.155 120.300 -0.291 0.000 2.511 272 Y HA 0.027 4.577 4.550 -0.001 0.000 0.279 272 Y C 2.090 177.919 175.900 -0.118 0.000 1.157 272 Y CA 0.661 58.661 58.100 -0.165 0.000 1.300 272 Y CB -0.213 38.190 38.460 -0.096 0.000 1.052 272 Y HN -0.065 nan 8.280 nan 0.000 0.529 273 D N -1.180 119.205 120.400 -0.025 0.000 2.414 273 D HA -0.103 4.536 4.640 -0.001 0.000 0.237 273 D C 1.585 177.944 176.300 0.097 0.000 0.975 273 D CA 0.978 55.011 54.000 0.057 0.000 0.917 273 D CB -0.500 40.372 40.800 0.120 0.000 1.061 273 D HN 0.462 nan 8.370 nan 0.000 0.480 274 Y N 1.538 121.910 120.300 0.120 0.000 2.578 274 Y HA 0.208 4.758 4.550 -0.001 0.000 0.297 274 Y C 0.760 176.696 175.900 0.060 0.000 1.176 274 Y CA -0.141 58.027 58.100 0.114 0.000 1.315 274 Y CB -0.871 37.671 38.460 0.137 0.000 1.031 274 Y HN -0.207 nan 8.280 nan 0.000 0.524 275 T N -1.649 112.895 114.554 -0.018 0.000 2.926 275 T HA 0.678 5.028 4.350 -0.001 0.000 0.289 275 T C -1.232 173.476 174.700 0.014 0.000 1.054 275 T CA -0.852 61.249 62.100 0.001 0.000 1.015 275 T CB 2.137 70.945 68.868 -0.101 0.000 1.167 275 T HN 0.124 nan 8.240 nan 0.000 0.526 276 L N 0.541 121.776 121.223 0.021 0.000 2.422 276 L HA 0.552 4.891 4.340 -0.001 0.000 0.264 276 L C -0.564 176.314 176.870 0.013 0.000 0.984 276 L CA -0.490 54.367 54.840 0.027 0.000 0.819 276 L CB 2.351 44.434 42.059 0.039 0.000 1.330 276 L HN 0.905 nan 8.230 nan 0.000 0.410 277 E N 1.943 122.154 120.200 0.019 0.000 2.081 277 E HA 0.493 4.843 4.350 -0.001 0.000 0.276 277 E C -1.107 175.494 176.600 0.001 0.000 0.950 277 E CA -0.428 55.979 56.400 0.011 0.000 0.776 277 E CB 1.235 30.949 29.700 0.025 0.000 1.094 277 E HN 0.400 nan 8.360 nan 0.000 0.402 278 V N 1.808 121.719 119.914 -0.004 0.000 2.289 278 V HA 0.370 4.490 4.120 -0.001 0.000 0.272 278 V C -0.232 175.862 176.094 0.001 0.000 1.026 278 V CA -0.550 61.747 62.300 -0.005 0.000 0.807 278 V CB 0.849 32.670 31.823 -0.004 0.000 1.044 278 V HN 0.673 nan 8.190 nan 0.000 0.443 279 S N 4.160 119.862 115.700 0.004 0.000 3.711 279 S HA -0.086 4.384 4.470 -0.001 0.000 0.374 279 S C 1.544 176.154 174.600 0.016 0.000 0.969 279 S CA 1.539 59.748 58.200 0.015 0.000 1.198 279 S CB -1.397 61.821 63.200 0.029 0.000 0.903 279 S HN 2.786 nan 8.310 nan 0.000 0.493 280 G N -0.630 108.174 108.800 0.007 0.000 2.217 280 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.246 280 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.246 280 G C -0.010 174.879 174.900 -0.017 0.000 0.990 280 G CA 0.384 45.486 45.100 0.004 0.000 0.627 280 G HN 1.955 nan 8.290 nan 0.000 0.522 281 S N -1.034 114.647 115.700 -0.032 0.000 2.536 281 S HA 0.724 5.193 4.470 -0.001 0.000 0.298 281 S C -0.234 174.335 174.600 -0.052 0.000 1.083 281 S CA -0.458 57.701 58.200 -0.069 0.000 0.995 281 S CB 2.499 65.618 63.200 -0.135 0.000 1.058 281 S HN 0.785 nan 8.310 nan 0.000 0.488 282 c N 2.764 121.329 118.600 -0.058 0.000 2.341 282 c HA 0.809 5.379 4.570 -0.001 0.000 0.338 282 c C 0.208 174.280 174.090 -0.029 0.000 1.257 282 c CA -0.739 55.567 56.329 -0.038 0.000 1.883 282 c CB -0.723 41.762 42.510 -0.042 0.000 2.334 282 c HN 0.919 nan 8.230 nan 0.000 0.524 283 I N 0.145 120.715 120.570 -0.000 0.000 2.686 283 I HA 0.578 4.747 4.170 -0.001 0.000 0.295 283 I C -0.128 176.028 176.117 0.065 0.000 1.114 283 I CA -0.182 61.136 61.300 0.031 0.000 1.038 283 I CB 1.658 39.676 38.000 0.030 0.000 1.238 283 I HN 0.438 nan 8.210 nan 0.000 0.420 284 S N 2.762 118.521 115.700 0.099 0.000 2.568 284 S HA 0.460 4.930 4.470 -0.001 0.000 0.282 284 S C 1.072 175.733 174.600 0.103 0.000 1.338 284 S CA 0.273 58.540 58.200 0.112 0.000 1.045 284 S CB 1.148 64.392 63.200 0.074 0.000 0.873 284 S HN 0.872 nan 8.310 nan 0.000 0.516 285 A N 4.254 127.152 122.820 0.131 0.000 2.238 285 A HA 0.275 4.595 4.320 -0.001 0.000 0.210 285 A C 0.381 178.022 177.584 0.095 0.000 1.179 285 A CA 0.059 52.170 52.037 0.124 0.000 0.827 285 A CB -0.024 19.079 19.000 0.171 0.000 0.856 285 A HN 0.643 nan 8.150 nan 0.000 0.488 286 I N 1.763 122.365 120.570 0.053 0.000 2.308 286 I HA 0.236 4.405 4.170 -0.001 0.000 0.293 286 I C 0.089 176.153 176.117 -0.088 0.000 1.078 286 I CA 0.294 61.587 61.300 -0.013 0.000 1.292 286 I CB -0.429 37.526 38.000 -0.075 0.000 1.423 286 I HN -0.130 nan 8.210 nan 0.000 0.493 287 T N 8.845 123.381 114.554 -0.030 0.000 2.859 287 T HA 0.480 4.829 4.350 -0.001 0.000 0.281 287 T C -2.476 172.205 174.700 -0.032 0.000 1.005 287 T CA -1.263 60.821 62.100 -0.026 0.000 1.025 287 T CB 2.097 70.984 68.868 0.032 0.000 0.977 287 T HN 0.358 nan 8.240 nan 0.000 0.458 288 P HA 0.492 nan 4.420 nan 0.000 0.292 288 P C -1.165 176.115 177.300 -0.033 0.000 1.287 288 P CA -0.728 62.358 63.100 -0.023 0.000 0.800 288 P CB 0.941 32.641 31.700 -0.000 0.000 0.945 289 M N 3.050 122.609 119.600 -0.069 0.000 2.255 289 M HA 0.364 4.844 4.480 -0.001 0.000 0.275 289 M C -2.019 174.115 176.300 -0.276 0.000 1.050 289 M CA -0.126 55.057 55.300 -0.194 0.000 0.978 289 M CB 1.917 34.372 32.600 -0.242 0.000 1.761 289 M HN 0.086 nan 8.290 nan 0.000 0.479 290 D N 4.495 124.707 120.400 -0.313 0.000 2.256 290 D HA 0.400 5.039 4.640 -0.001 0.000 0.240 290 D C -1.348 174.730 176.300 -0.370 0.000 1.062 290 D CA 0.122 53.983 54.000 -0.233 0.000 0.832 290 D CB 1.306 42.050 40.800 -0.093 0.000 1.135 290 D HN 0.422 nan 8.370 nan 0.000 0.484 291 F N 2.936 122.893 119.950 0.012 0.000 2.420 291 F HA 0.281 4.807 4.527 -0.001 0.000 0.342 291 F C -1.488 174.317 175.800 0.009 0.000 1.113 291 F CA -2.011 55.999 58.000 0.016 0.000 1.059 291 F CB 1.145 40.159 39.000 0.022 0.000 1.128 291 F HN 0.032 nan 8.300 nan 0.000 0.475 292 P HA 0.032 nan 4.420 nan 0.000 0.269 292 P C -0.545 176.811 177.300 0.094 0.000 1.209 292 P CA -0.159 63.001 63.100 0.100 0.000 0.776 292 P CB 0.891 32.641 31.700 0.082 0.000 0.876 293 E N 2.542 122.775 120.200 0.054 0.000 2.404 293 E HA 0.051 4.401 4.350 -0.001 0.000 0.261 293 E C -1.040 175.577 176.600 0.028 0.000 1.074 293 E CA -1.126 55.295 56.400 0.035 0.000 0.917 293 E CB 0.256 29.968 29.700 0.019 0.000 0.965 293 E HN 0.427 nan 8.360 nan 0.000 0.433 294 P HA -0.007 nan 4.420 nan 0.000 0.253 294 P C 0.507 177.809 177.300 0.004 0.000 1.260 294 P CA 0.379 63.481 63.100 0.004 0.000 0.800 294 P CB 0.379 32.075 31.700 -0.007 0.000 1.162 295 V N -0.043 119.884 119.914 0.023 0.000 2.326 295 V HA 0.107 4.226 4.120 -0.001 0.000 0.238 295 V C 1.839 177.956 176.094 0.037 0.000 1.038 295 V CA 1.521 63.835 62.300 0.024 0.000 1.032 295 V CB -1.483 30.364 31.823 0.041 0.000 0.675 295 V HN 0.179 nan 8.190 nan 0.000 0.467 296 G N 1.513 110.375 108.800 0.103 0.000 2.653 296 G HA2 0.319 4.278 3.960 -0.001 0.000 0.265 296 G HA3 0.319 4.278 3.960 -0.001 0.000 0.265 296 G C -2.501 172.395 174.900 -0.007 0.000 1.237 296 G CA -0.703 44.464 45.100 0.110 0.000 0.946 296 G HN 0.341 nan 8.290 nan 0.000 0.522 297 P HA 0.243 nan 4.420 nan 0.000 0.276 297 P C -0.894 176.343 177.300 -0.105 0.000 1.253 297 P CA 0.034 63.019 63.100 -0.192 0.000 0.766 297 P CB 1.213 32.498 31.700 -0.691 0.000 0.845 298 L N 3.310 124.600 121.223 0.111 0.000 2.470 298 L HA 0.722 5.062 4.340 -0.001 0.000 0.268 298 L C -0.984 176.010 176.870 0.207 0.000 0.964 298 L CA -0.715 54.204 54.840 0.132 0.000 0.839 298 L CB 1.960 44.015 42.059 -0.007 0.000 1.276 298 L HN 0.401 nan 8.230 nan 0.000 0.403 299 A N 5.095 128.016 122.820 0.168 0.000 2.271 299 A HA 0.811 5.131 4.320 -0.001 0.000 0.288 299 A C -0.561 176.984 177.584 -0.065 0.000 1.094 299 A CA -0.404 51.678 52.037 0.074 0.000 0.828 299 A CB 0.521 19.459 19.000 -0.104 0.000 1.091 299 A HN 0.702 nan 8.150 nan 0.000 0.493 300 I N 1.280 121.819 120.570 -0.051 0.000 2.439 300 I HA 0.254 4.424 4.170 -0.001 0.000 0.283 300 I C -0.894 175.138 176.117 -0.143 0.000 1.023 300 I CA -0.439 60.789 61.300 -0.120 0.000 1.100 300 I CB 2.014 39.989 38.000 -0.042 0.000 1.238 300 I HN 0.271 nan 8.210 nan 0.000 0.445 301 V N 6.320 126.083 119.914 -0.251 0.000 2.320 301 V HA 0.495 4.615 4.120 -0.001 0.000 0.265 301 V C 0.862 176.850 176.094 -0.176 0.000 1.048 301 V CA -0.284 61.833 62.300 -0.306 0.000 0.865 301 V CB 0.365 31.807 31.823 -0.637 0.000 1.043 301 V HN 0.867 nan 8.190 nan 0.000 0.474 302 G N 2.391 111.149 108.800 -0.070 0.000 2.641 302 G HA2 0.279 4.238 3.960 -0.001 0.000 0.239 302 G HA3 0.279 4.238 3.960 -0.001 0.000 0.239 302 G C 0.475 175.383 174.900 0.014 0.000 1.402 302 G CA -0.223 44.858 45.100 -0.031 0.000 1.046 302 G HN 0.515 nan 8.290 nan 0.000 0.565 303 D N 0.115 120.518 120.400 0.005 0.000 2.170 303 D HA -0.222 4.417 4.640 -0.001 0.000 0.193 303 D C 2.630 178.962 176.300 0.053 0.000 1.004 303 D CA 1.742 55.744 54.000 0.003 0.000 0.860 303 D CB -0.563 40.299 40.800 0.102 0.000 0.931 303 D HN 0.355 nan 8.370 nan 0.000 0.448 304 A N 0.149 123.030 122.820 0.102 0.000 1.917 304 A HA -0.208 4.112 4.320 -0.001 0.000 0.219 304 A C 2.154 179.835 177.584 0.162 0.000 1.182 304 A CA 1.535 53.653 52.037 0.135 0.000 0.633 304 A CB -0.956 18.142 19.000 0.164 0.000 0.819 304 A HN 0.316 nan 8.150 nan 0.000 0.448 305 F N 0.427 120.372 119.950 -0.009 0.000 2.149 305 F HA 0.017 4.543 4.527 -0.001 0.000 0.294 305 F C 1.814 177.624 175.800 0.017 0.000 1.095 305 F CA 1.447 59.433 58.000 -0.023 0.000 1.276 305 F CB -0.254 38.622 39.000 -0.206 0.000 1.023 305 F HN 0.117 nan 8.300 nan 0.000 0.480 306 L N 0.291 121.549 121.223 0.059 0.000 2.187 306 L HA -0.178 4.162 4.340 -0.001 0.000 0.213 306 L C 2.398 179.167 176.870 -0.168 0.000 1.100 306 L CA 1.217 56.009 54.840 -0.081 0.000 0.765 306 L CB -0.893 41.111 42.059 -0.091 0.000 0.904 306 L HN 0.052 nan 8.230 nan 0.000 0.437 307 R N 0.071 120.480 120.500 -0.152 0.000 2.193 307 R HA -0.087 4.253 4.340 -0.001 0.000 0.229 307 R C 1.922 178.103 176.300 -0.200 0.000 1.110 307 R CA 0.759 56.746 56.100 -0.190 0.000 0.988 307 R CB 0.010 30.254 30.300 -0.093 0.000 0.871 307 R HN 0.285 nan 8.270 nan 0.000 0.458 308 K N -0.794 119.477 120.400 -0.214 0.000 2.334 308 K HA 0.064 4.384 4.320 -0.001 0.000 0.195 308 K C -0.339 175.861 176.600 -0.667 0.000 1.045 308 K CA 0.580 56.655 56.287 -0.354 0.000 1.004 308 K CB 0.610 32.933 32.500 -0.296 0.000 0.837 308 K HN 0.064 nan 8.250 nan 0.000 0.510 309 Y N -0.224 119.897 120.300 -0.299 0.000 2.338 309 Y HA 0.177 4.726 4.550 -0.001 0.000 0.333 309 Y C -0.383 175.434 175.900 -0.138 0.000 0.968 309 Y CA -1.546 56.409 58.100 -0.240 0.000 1.123 309 Y CB 0.978 39.166 38.460 -0.455 0.000 1.165 309 Y HN -0.079 nan 8.280 nan 0.000 0.452 310 Y N 3.604 123.870 120.300 -0.056 0.000 2.526 310 Y HA 0.339 4.888 4.550 -0.001 0.000 0.330 310 Y C 0.204 176.002 175.900 -0.169 0.000 1.156 310 Y CA -0.321 57.747 58.100 -0.054 0.000 1.419 310 Y CB 0.591 39.027 38.460 -0.040 0.000 1.250 310 Y HN 0.571 nan 8.280 nan 0.000 0.540 311 S N 6.177 121.501 115.700 -0.628 0.000 2.513 311 S HA 0.768 5.237 4.470 -0.001 0.000 0.299 311 S C -1.029 173.090 174.600 -0.801 0.000 1.087 311 S CA -0.877 56.923 58.200 -0.665 0.000 1.012 311 S CB 1.555 64.406 63.200 -0.582 0.000 1.044 311 S HN 0.581 nan 8.310 nan 0.000 0.485 312 I N 2.731 122.773 120.570 -0.880 0.000 2.418 312 I HA 0.351 4.521 4.170 -0.001 0.000 0.287 312 I C -1.548 174.061 176.117 -0.846 0.000 1.008 312 I CA -0.729 60.173 61.300 -0.663 0.000 1.104 312 I CB 1.404 39.162 38.000 -0.403 0.000 1.264 312 I HN 0.645 nan 8.210 nan 0.000 0.438 313 Y N 4.045 123.792 120.300 -0.921 0.000 2.369 313 Y HA 0.336 4.885 4.550 -0.001 0.000 0.337 313 Y C 0.055 175.508 175.900 -0.744 0.000 0.961 313 Y CA -1.181 56.162 58.100 -1.263 0.000 1.186 313 Y CB 0.716 37.568 38.460 -2.679 0.000 1.139 313 Y HN 0.422 nan 8.280 nan 0.000 0.494 314 D N 4.638 125.015 120.400 -0.039 0.000 2.467 314 D HA 0.112 4.752 4.640 -0.001 0.000 0.220 314 D C 0.834 177.343 176.300 0.348 0.000 1.103 314 D CA 0.097 54.189 54.000 0.153 0.000 0.886 314 D CB 0.895 41.752 40.800 0.096 0.000 1.025 314 D HN 0.796 nan 8.370 nan 0.000 0.514 315 I N 2.622 123.433 120.570 0.402 0.000 2.676 315 I HA -0.033 4.136 4.170 -0.001 0.000 0.259 315 I C 1.790 178.031 176.117 0.207 0.000 1.194 315 I CA 0.837 62.348 61.300 0.351 0.000 1.473 315 I CB 0.303 38.504 38.000 0.335 0.000 1.096 315 I HN 0.392 nan 8.210 nan 0.000 0.443 316 G N 0.406 109.302 108.800 0.161 0.000 2.443 316 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.219 316 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.219 316 G C 1.245 176.183 174.900 0.065 0.000 1.131 316 G CA 0.855 46.008 45.100 0.088 0.000 0.775 316 G HN 0.495 nan 8.290 nan 0.000 0.547 317 N N -0.145 118.594 118.700 0.066 0.000 2.197 317 N HA 0.049 4.788 4.740 -0.001 0.000 0.201 317 N C -0.181 175.387 175.510 0.097 0.000 1.148 317 N CA -0.297 52.770 53.050 0.027 0.000 0.883 317 N CB 0.399 38.833 38.487 -0.089 0.000 1.012 317 N HN -0.058 nan 8.380 nan 0.000 0.507 318 N N 1.012 119.829 118.700 0.195 0.000 2.671 318 N HA -0.180 4.559 4.740 -0.001 0.000 0.261 318 N C -1.367 174.296 175.510 0.254 0.000 1.053 318 N CA 0.955 54.162 53.050 0.261 0.000 0.732 318 N CB -0.904 37.683 38.487 0.166 0.000 0.887 318 N HN 0.358 nan 8.380 nan 0.000 0.546 319 A N -0.844 122.181 122.820 0.341 0.000 2.577 319 A HA 0.605 4.925 4.320 -0.001 0.000 0.297 319 A C -0.609 177.189 177.584 0.357 0.000 1.060 319 A CA -0.541 51.685 52.037 0.315 0.000 0.697 319 A CB 1.744 20.887 19.000 0.238 0.000 1.281 319 A HN 0.036 nan 8.150 nan 0.000 0.402 320 V N 1.553 121.606 119.914 0.232 0.000 2.394 320 V HA 0.693 4.812 4.120 -0.001 0.000 0.282 320 V C 0.833 176.833 176.094 -0.157 0.000 1.031 320 V CA 0.356 62.608 62.300 -0.080 0.000 0.881 320 V CB 1.637 33.325 31.823 -0.225 0.000 0.982 320 V HN 1.306 nan 8.190 nan 0.000 0.451 321 G N 4.897 113.403 108.800 -0.490 0.000 2.416 321 G HA2 0.671 4.631 3.960 -0.001 0.000 0.329 321 G HA3 0.671 4.631 3.960 -0.001 0.000 0.329 321 G C -1.526 172.908 174.900 -0.777 0.000 1.173 321 G CA -0.441 44.045 45.100 -1.024 0.000 0.929 321 G HN 0.389 nan 8.290 nan 0.000 0.475 322 L N 0.842 121.701 121.223 -0.606 0.000 2.381 322 L HA 0.877 5.216 4.340 -0.001 0.000 0.268 322 L C 0.138 176.897 176.870 -0.185 0.000 0.997 322 L CA -1.226 53.393 54.840 -0.368 0.000 0.818 322 L CB 1.499 43.332 42.059 -0.376 0.000 1.310 322 L HN 0.795 nan 8.230 nan 0.000 0.416 323 A N 2.450 125.241 122.820 -0.048 0.000 2.515 323 A HA 0.688 5.007 4.320 -0.001 0.000 0.298 323 A C -0.810 176.872 177.584 0.165 0.000 1.059 323 A CA -0.778 51.286 52.037 0.046 0.000 0.698 323 A CB 1.127 20.018 19.000 -0.183 0.000 1.289 323 A HN 0.537 nan 8.150 nan 0.000 0.404 324 K N 1.373 121.849 120.400 0.127 0.000 2.430 324 K HA 0.370 4.690 4.320 -0.001 0.000 0.280 324 K C 0.652 177.245 176.600 -0.011 0.000 1.063 324 K CA 0.824 57.057 56.287 -0.090 0.000 1.071 324 K CB 0.319 32.793 32.500 -0.043 0.000 0.899 324 K HN 0.896 nan 8.250 nan 0.000 0.473 325 A N 3.862 126.638 122.820 -0.073 0.000 2.366 325 A HA 0.252 4.571 4.320 -0.001 0.000 0.250 325 A C 0.206 177.832 177.584 0.070 0.000 1.099 325 A CA -0.370 51.738 52.037 0.118 0.000 0.794 325 A CB 0.235 19.335 19.000 0.166 0.000 1.056 325 A HN 0.754 nan 8.150 nan 0.000 0.499 326 I N 0.000 120.647 120.570 0.128 0.000 2.984 326 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 326 I CA 0.000 61.321 61.300 0.035 0.000 1.566 326 I CB 0.000 37.952 38.000 -0.079 0.000 1.214 326 I HN 0.000 nan 8.210 nan 0.000 0.494