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 3imc_1_B DATA FIRST_RESID 2 DATA SEQUENCE AIPAFHPGEL NVYSAPGDVA DVSRALRLTG RRVMLVPTMG ALHEGHLALV DATA SEQUENCE RAAKRVPGSV VVVSIFVNPM QXXXXXXXXX XXXTPDDDLA QLRAEGVEIA DATA SEQUENCE FTPTTAAMYP DGLRTTVQPG PLAAELEGGP RPTHFAGVLT VVLKLLQIVR DATA SEQUENCE PDRVFFGEKD YQQLVLIRQL VADFNLDVAV VGVPTVREAD GLAMSSRNRY DATA SEQUENCE LDPAQRAAAV ALSAALTAAA HAATAGAQAA LDAARAVLDA APGVAVDYLE DATA SEQUENCE LRDIGLGPMP LNGSGRLLVA ARLGTTRLLD NIAIEIG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.574 177.584 -0.016 0.000 1.274 2 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 2 A CB 0.000 19.000 19.000 0.000 0.000 0.831 3 I N 3.302 123.859 120.570 -0.021 0.000 2.556 3 I HA 0.231 4.392 4.170 -0.015 0.000 0.284 3 I C -1.611 174.499 176.117 -0.012 0.000 1.114 3 I CA -1.230 60.049 61.300 -0.035 0.000 1.418 3 I CB 0.672 38.644 38.000 -0.045 0.000 1.394 3 I HN 0.468 nan 8.210 nan 0.000 0.552 4 P HA 0.075 nan 4.420 nan 0.000 0.269 4 P C -0.608 176.743 177.300 0.085 0.000 1.217 4 P CA -0.393 62.738 63.100 0.051 0.000 0.783 4 P CB 0.445 32.185 31.700 0.066 0.000 0.898 5 A N 2.114 124.987 122.820 0.089 0.000 2.520 5 A HA 0.304 4.615 4.320 -0.015 0.000 0.245 5 A C -0.569 177.024 177.584 0.015 0.000 1.072 5 A CA 0.317 52.342 52.037 -0.020 0.000 0.761 5 A CB -0.870 18.074 19.000 -0.093 0.000 1.004 5 A HN 0.506 nan 8.150 nan 0.000 0.499 6 F N 4.006 123.805 119.950 -0.252 0.000 2.536 6 F HA 0.440 4.959 4.527 -0.014 0.000 0.322 6 F C -0.634 174.994 175.800 -0.287 0.000 1.144 6 F CA -0.640 57.254 58.000 -0.177 0.000 0.924 6 F CB 1.427 40.421 39.000 -0.010 0.000 1.181 6 F HN 0.627 nan 8.300 nan 0.000 0.438 7 H N 6.326 124.995 119.070 -0.669 0.000 2.623 7 H HA 0.309 4.857 4.556 -0.014 0.000 0.299 7 H C -2.514 172.317 175.328 -0.828 0.000 1.052 7 H CA -2.196 53.527 56.048 -0.541 0.000 1.231 7 H CB 0.937 30.526 29.762 -0.288 0.000 1.389 7 H HN 0.353 nan 8.280 nan 0.000 0.469 8 P HA -0.017 nan 4.420 nan 0.000 0.264 8 P C 1.134 178.340 177.300 -0.156 0.000 1.183 8 P CA 1.094 64.021 63.100 -0.288 0.000 0.763 8 P CB 0.568 32.254 31.700 -0.023 0.000 0.807 9 G N 1.452 110.201 108.800 -0.084 0.000 2.184 9 G HA2 -0.248 3.704 3.960 -0.015 0.000 0.264 9 G HA3 -0.248 3.704 3.960 -0.015 0.000 0.264 9 G C -0.021 174.846 174.900 -0.055 0.000 0.975 9 G CA -0.010 45.067 45.100 -0.039 0.000 0.642 9 G HN 0.567 nan 8.290 nan 0.000 0.536 10 E N -1.096 119.045 120.200 -0.099 0.000 2.281 10 E HA 0.635 4.976 4.350 -0.015 0.000 0.262 10 E C -0.573 175.994 176.600 -0.055 0.000 0.933 10 E CA -1.268 55.087 56.400 -0.075 0.000 0.809 10 E CB 1.818 31.468 29.700 -0.084 0.000 1.242 10 E HN 0.123 nan 8.360 nan 0.000 0.418 11 L N 2.733 123.937 121.223 -0.031 0.000 2.407 11 L HA 0.148 4.479 4.340 -0.015 0.000 0.282 11 L C -0.795 176.053 176.870 -0.037 0.000 1.110 11 L CA 0.129 54.964 54.840 -0.009 0.000 0.863 11 L CB -0.301 41.753 42.059 -0.007 0.000 1.207 11 L HN 0.343 nan 8.230 nan 0.000 0.454 12 N N 4.802 123.488 118.700 -0.023 0.000 2.414 12 N HA 0.242 4.973 4.740 -0.015 0.000 0.256 12 N C -1.061 174.273 175.510 -0.294 0.000 1.029 12 N CA -0.378 52.582 53.050 -0.151 0.000 0.948 12 N CB 1.896 40.386 38.487 0.005 0.000 1.102 12 N HN 0.311 nan 8.380 nan 0.000 0.496 13 V N 3.821 123.492 119.914 -0.405 0.000 2.398 13 V HA 0.366 4.477 4.120 -0.015 0.000 0.286 13 V C -0.902 174.934 176.094 -0.431 0.000 1.026 13 V CA -0.544 61.590 62.300 -0.276 0.000 0.868 13 V CB 0.111 31.870 31.823 -0.107 0.000 0.982 13 V HN 0.478 nan 8.190 nan 0.000 0.443 14 Y N 1.927 122.318 120.300 0.151 0.000 2.391 14 Y HA 0.432 4.975 4.550 -0.012 0.000 0.341 14 Y C 1.021 177.073 175.900 0.254 0.000 0.965 14 Y CA -0.645 57.559 58.100 0.174 0.000 1.067 14 Y CB 2.444 40.995 38.460 0.152 0.000 1.199 14 Y HN 0.510 nan 8.280 nan 0.000 0.450 15 S N 0.961 116.852 115.700 0.319 0.000 2.506 15 S HA 0.286 4.747 4.470 -0.015 0.000 0.219 15 S C 0.672 175.436 174.600 0.273 0.000 1.031 15 S CA 0.054 58.382 58.200 0.213 0.000 0.911 15 S CB 0.357 63.617 63.200 0.101 0.000 0.812 15 S HN 0.664 nan 8.310 nan 0.000 0.497 16 A N 2.681 125.668 122.820 0.278 0.000 2.320 16 A HA 0.544 4.855 4.320 -0.015 0.000 0.287 16 A C -1.688 176.027 177.584 0.218 0.000 1.181 16 A CA -1.500 50.658 52.037 0.201 0.000 0.831 16 A CB 0.296 19.365 19.000 0.114 0.000 1.102 16 A HN 0.046 nan 8.150 nan 0.000 0.513 17 P HA -0.188 nan 4.420 nan 0.000 0.216 17 P C 1.746 178.950 177.300 -0.161 0.000 1.154 17 P CA 2.136 65.239 63.100 0.005 0.000 0.865 17 P CB 0.182 31.911 31.700 0.047 0.000 0.789 18 G N -0.578 108.172 108.800 -0.084 0.000 2.422 18 G HA2 -0.246 3.705 3.960 -0.015 0.000 0.218 18 G HA3 -0.246 3.705 3.960 -0.015 0.000 0.218 18 G C 1.232 176.041 174.900 -0.153 0.000 1.146 18 G CA 0.894 45.928 45.100 -0.110 0.000 0.769 18 G HN 0.183 nan 8.290 nan 0.000 0.547 19 D N -0.061 120.260 120.400 -0.132 0.000 2.084 19 D HA -0.094 4.537 4.640 -0.015 0.000 0.194 19 D C 2.596 178.621 176.300 -0.459 0.000 0.990 19 D CA 0.810 54.688 54.000 -0.204 0.000 0.826 19 D CB -0.689 40.087 40.800 -0.041 0.000 0.971 19 D HN 0.113 nan 8.370 nan 0.000 0.453 20 V N 0.694 120.309 119.914 -0.498 0.000 2.515 20 V HA -0.184 3.927 4.120 -0.015 0.000 0.250 20 V C 2.152 177.945 176.094 -0.501 0.000 1.058 20 V CA 1.930 63.846 62.300 -0.641 0.000 1.064 20 V CB -0.443 30.960 31.823 -0.700 0.000 0.675 20 V HN 0.187 nan 8.190 nan 0.000 0.461 21 A N -0.388 122.185 122.820 -0.412 0.000 1.877 21 A HA -0.232 4.079 4.320 -0.015 0.000 0.216 21 A C 1.974 179.405 177.584 -0.255 0.000 1.186 21 A CA 2.052 53.909 52.037 -0.299 0.000 0.620 21 A CB -0.701 18.158 19.000 -0.234 0.000 0.822 21 A HN 0.594 nan 8.150 nan 0.000 0.443 22 D N -0.331 119.920 120.400 -0.248 0.000 2.117 22 D HA -0.088 4.543 4.640 -0.015 0.000 0.198 22 D C 2.110 178.268 176.300 -0.237 0.000 0.982 22 D CA 1.424 55.301 54.000 -0.204 0.000 0.828 22 D CB -0.475 40.224 40.800 -0.169 0.000 0.967 22 D HN 0.207 nan 8.370 nan 0.000 0.464 23 V N 0.692 120.405 119.914 -0.336 0.000 2.343 23 V HA -0.218 3.893 4.120 -0.015 0.000 0.247 23 V C 2.597 178.478 176.094 -0.355 0.000 1.051 23 V CA 1.862 63.939 62.300 -0.372 0.000 1.036 23 V CB -0.607 30.891 31.823 -0.542 0.000 0.654 23 V HN 0.196 nan 8.190 nan 0.000 0.451 24 S N -0.354 115.148 115.700 -0.330 0.000 2.356 24 S HA -0.270 4.191 4.470 -0.015 0.000 0.223 24 S C 2.244 176.720 174.600 -0.206 0.000 1.032 24 S CA 1.994 60.036 58.200 -0.263 0.000 1.005 24 S CB -0.336 62.725 63.200 -0.231 0.000 0.867 24 S HN 0.537 nan 8.310 nan 0.000 0.449 25 R N 0.433 120.822 120.500 -0.185 0.000 2.083 25 R HA -0.075 4.256 4.340 -0.015 0.000 0.237 25 R C 2.463 178.684 176.300 -0.132 0.000 1.137 25 R CA 1.482 57.498 56.100 -0.140 0.000 0.951 25 R CB -0.783 29.441 30.300 -0.126 0.000 0.851 25 R HN 0.485 nan 8.270 nan 0.000 0.434 26 A N 1.102 123.832 122.820 -0.150 0.000 1.883 26 A HA -0.162 4.149 4.320 -0.015 0.000 0.217 26 A C 2.237 179.738 177.584 -0.139 0.000 1.186 26 A CA 1.377 53.336 52.037 -0.130 0.000 0.624 26 A CB -0.620 18.301 19.000 -0.130 0.000 0.822 26 A HN 0.358 nan 8.150 nan 0.000 0.444 27 L N -1.443 119.657 121.223 -0.205 0.000 2.083 27 L HA -0.149 4.182 4.340 -0.015 0.000 0.209 27 L C 2.819 179.611 176.870 -0.130 0.000 1.083 27 L CA 1.581 56.295 54.840 -0.210 0.000 0.752 27 L CB -0.423 41.431 42.059 -0.343 0.000 0.899 27 L HN 0.412 nan 8.230 nan 0.000 0.433 28 R N 0.328 120.757 120.500 -0.119 0.000 2.115 28 R HA -0.120 4.211 4.340 -0.015 0.000 0.230 28 R C 2.238 178.502 176.300 -0.060 0.000 1.111 28 R CA 0.991 57.043 56.100 -0.079 0.000 0.976 28 R CB -0.094 30.162 30.300 -0.074 0.000 0.870 28 R HN 0.343 nan 8.270 nan 0.000 0.445 29 L N -0.019 121.165 121.223 -0.065 0.000 2.275 29 L HA -0.087 4.244 4.340 -0.015 0.000 0.215 29 L C 2.093 178.940 176.870 -0.037 0.000 1.119 29 L CA 1.452 56.263 54.840 -0.048 0.000 0.790 29 L CB -0.296 41.733 42.059 -0.049 0.000 0.919 29 L HN 0.320 nan 8.230 nan 0.000 0.443 30 T N -3.510 111.018 114.554 -0.042 0.000 3.169 30 T HA 0.233 4.574 4.350 -0.015 0.000 0.250 30 T C 1.265 175.956 174.700 -0.015 0.000 1.111 30 T CA 0.367 62.453 62.100 -0.024 0.000 1.010 30 T CB 0.286 69.142 68.868 -0.019 0.000 0.984 30 T HN 0.442 nan 8.240 nan 0.000 0.537 31 G N 1.587 110.375 108.800 -0.021 0.000 2.142 31 G HA2 -0.183 3.768 3.960 -0.015 0.000 0.225 31 G HA3 -0.183 3.768 3.960 -0.015 0.000 0.225 31 G C -0.058 174.836 174.900 -0.010 0.000 1.015 31 G CA -0.548 44.545 45.100 -0.012 0.000 0.716 31 G HN 0.598 nan 8.290 nan 0.000 0.508 32 R N -0.385 120.101 120.500 -0.023 0.000 2.598 32 R HA 0.598 4.929 4.340 -0.015 0.000 0.279 32 R C -0.001 176.286 176.300 -0.021 0.000 0.984 32 R CA -0.815 55.273 56.100 -0.021 0.000 0.999 32 R CB 0.945 31.221 30.300 -0.040 0.000 1.114 32 R HN 0.124 nan 8.270 nan 0.000 0.493 33 R N 1.352 121.849 120.500 -0.005 0.000 2.295 33 R HA 0.302 4.634 4.340 -0.015 0.000 0.324 33 R C -0.577 175.728 176.300 0.008 0.000 0.968 33 R CA -0.795 55.307 56.100 0.004 0.000 0.837 33 R CB 1.529 31.843 30.300 0.023 0.000 1.133 33 R HN 0.277 nan 8.270 nan 0.000 0.450 34 V N 5.415 125.327 119.914 -0.004 0.000 2.455 34 V HA 0.251 4.362 4.120 -0.015 0.000 0.273 34 V C 0.480 176.601 176.094 0.045 0.000 1.045 34 V CA -0.048 62.249 62.300 -0.006 0.000 0.976 34 V CB 1.066 32.863 31.823 -0.043 0.000 0.993 34 V HN 0.522 nan 8.190 nan 0.000 0.475 35 M N 6.262 125.903 119.600 0.069 0.000 2.227 35 M HA 0.504 4.975 4.480 -0.015 0.000 0.335 35 M C -0.915 175.460 176.300 0.124 0.000 1.053 35 M CA -0.784 54.614 55.300 0.164 0.000 0.973 35 M CB 1.504 34.190 32.600 0.142 0.000 1.623 35 M HN 0.487 nan 8.290 nan 0.000 0.434 36 L N 4.391 125.718 121.223 0.174 0.000 2.313 36 L HA 0.664 4.995 4.340 -0.015 0.000 0.283 36 L C -1.161 175.773 176.870 0.107 0.000 1.013 36 L CA -0.401 54.500 54.840 0.102 0.000 0.816 36 L CB 1.588 43.684 42.059 0.061 0.000 1.236 36 L HN 0.476 nan 8.230 nan 0.000 0.419 37 V N 7.020 126.958 119.914 0.040 0.000 2.305 37 V HA 0.430 4.541 4.120 -0.015 0.000 0.275 37 V C -2.273 173.814 176.094 -0.011 0.000 1.020 37 V CA -1.327 60.967 62.300 -0.011 0.000 0.811 37 V CB 1.190 33.000 31.823 -0.020 0.000 1.031 37 V HN 0.710 nan 8.190 nan 0.000 0.439 38 P HA 0.418 nan 4.420 nan 0.000 0.281 38 P C -0.174 177.188 177.300 0.102 0.000 1.252 38 P CA 0.137 63.267 63.100 0.051 0.000 0.778 38 P CB 1.069 32.830 31.700 0.102 0.000 0.895 39 T N -0.562 114.054 114.554 0.104 0.000 2.841 39 T HA 0.543 4.884 4.350 -0.015 0.000 0.296 39 T C 0.273 175.009 174.700 0.060 0.000 1.166 39 T CA -0.846 61.298 62.100 0.074 0.000 1.007 39 T CB 1.083 69.888 68.868 -0.106 0.000 1.253 39 T HN 0.150 nan 8.240 nan 0.000 0.511 40 M N 1.508 121.122 119.600 0.024 0.000 2.655 40 M HA 0.371 4.842 4.480 -0.015 0.000 0.311 40 M C 1.173 177.435 176.300 -0.062 0.000 1.229 40 M CA 0.018 55.318 55.300 -0.000 0.000 0.972 40 M CB -0.217 32.400 32.600 0.028 0.000 1.366 40 M HN 1.240 nan 8.290 nan 0.000 0.500 41 G N 1.438 110.155 108.800 -0.138 0.000 2.645 41 G HA2 -0.105 3.846 3.960 -0.015 0.000 0.239 41 G HA3 -0.105 3.846 3.960 -0.015 0.000 0.239 41 G C 0.187 174.977 174.900 -0.182 0.000 1.331 41 G CA -0.091 44.913 45.100 -0.160 0.000 0.890 41 G HN 1.154 nan 8.290 nan 0.000 0.572 42 A N -2.026 120.732 122.820 -0.103 0.000 2.416 42 A HA -0.021 4.290 4.320 -0.015 0.000 0.293 42 A C 0.699 178.231 177.584 -0.086 0.000 1.452 42 A CA 1.701 53.713 52.037 -0.042 0.000 0.738 42 A CB -1.919 17.101 19.000 0.032 0.000 1.123 42 A HN 1.830 nan 8.150 nan 0.000 0.389 43 L N 1.559 122.691 121.223 -0.152 0.000 2.416 43 L HA 0.572 4.903 4.340 -0.015 0.000 0.272 43 L C 0.930 177.847 176.870 0.078 0.000 1.161 43 L CA -0.044 54.668 54.840 -0.213 0.000 0.845 43 L CB 0.456 42.402 42.059 -0.188 0.000 1.119 43 L HN 0.858 nan 8.230 nan 0.000 0.464 44 H N -0.686 118.627 119.070 0.405 0.000 2.927 44 H HA 0.364 4.911 4.556 -0.014 0.000 0.316 44 H C 0.210 175.634 175.328 0.160 0.000 1.403 44 H CA -0.953 55.223 56.048 0.214 0.000 1.288 44 H CB 0.499 30.352 29.762 0.152 0.000 1.944 44 H HN 0.323 nan 8.280 nan 0.000 0.629 45 E N 0.256 120.668 120.200 0.354 0.000 2.204 45 E HA -0.101 4.240 4.350 -0.015 0.000 0.195 45 E C 2.071 178.795 176.600 0.207 0.000 0.990 45 E CA 1.238 57.759 56.400 0.202 0.000 0.821 45 E CB -0.611 29.156 29.700 0.111 0.000 0.750 45 E HN 0.866 nan 8.360 nan 0.000 0.477 46 G N 0.385 109.411 108.800 0.377 0.000 2.421 46 G HA2 -0.274 3.677 3.960 -0.015 0.000 0.216 46 G HA3 -0.274 3.677 3.960 -0.015 0.000 0.216 46 G C 1.233 176.135 174.900 0.004 0.000 1.171 46 G CA 1.137 46.341 45.100 0.174 0.000 0.775 46 G HN 0.373 nan 8.290 nan 0.000 0.543 47 H N 0.189 119.271 119.070 0.021 0.000 2.387 47 H HA 0.090 4.637 4.556 -0.015 0.000 0.299 47 H C 2.614 177.931 175.328 -0.017 0.000 1.090 47 H CA 1.040 57.055 56.048 -0.056 0.000 1.332 47 H CB -0.123 29.540 29.762 -0.165 0.000 1.386 47 H HN 0.235 nan 8.280 nan 0.000 0.516 48 L N 0.030 121.326 121.223 0.121 0.000 2.083 48 L HA -0.162 4.169 4.340 -0.015 0.000 0.209 48 L C 2.746 179.636 176.870 0.033 0.000 1.083 48 L CA 0.833 55.711 54.840 0.064 0.000 0.752 48 L CB -0.577 41.521 42.059 0.065 0.000 0.899 48 L HN 0.366 nan 8.230 nan 0.000 0.433 49 A N 0.420 123.267 122.820 0.045 0.000 1.933 49 A HA -0.140 4.171 4.320 -0.015 0.000 0.218 49 A C 2.269 179.858 177.584 0.008 0.000 1.175 49 A CA 1.289 53.345 52.037 0.032 0.000 0.628 49 A CB -0.581 18.450 19.000 0.052 0.000 0.814 49 A HN 0.362 nan 8.150 nan 0.000 0.444 50 L N -0.707 120.525 121.223 0.016 0.000 2.017 50 L HA -0.164 4.167 4.340 -0.015 0.000 0.208 50 L C 2.520 179.274 176.870 -0.193 0.000 1.073 50 L CA 1.200 56.026 54.840 -0.023 0.000 0.745 50 L CB -0.908 41.175 42.059 0.041 0.000 0.894 50 L HN 0.224 nan 8.230 nan 0.000 0.432 51 V N 0.170 120.013 119.914 -0.119 0.000 2.287 51 V HA -0.312 3.799 4.120 -0.015 0.000 0.248 51 V C 2.683 178.671 176.094 -0.177 0.000 1.053 51 V CA 1.938 64.147 62.300 -0.151 0.000 1.027 51 V CB -0.636 31.150 31.823 -0.062 0.000 0.646 51 V HN 0.417 nan 8.190 nan 0.000 0.447 52 R N -0.066 120.369 120.500 -0.109 0.000 2.096 52 R HA -0.078 4.253 4.340 -0.015 0.000 0.235 52 R C 2.410 178.638 176.300 -0.119 0.000 1.127 52 R CA 1.362 57.411 56.100 -0.085 0.000 0.968 52 R CB -0.595 29.685 30.300 -0.034 0.000 0.861 52 R HN 0.547 nan 8.270 nan 0.000 0.440 53 A N 1.240 123.966 122.820 -0.157 0.000 1.902 53 A HA -0.119 4.192 4.320 -0.015 0.000 0.217 53 A C 2.364 179.732 177.584 -0.360 0.000 1.181 53 A CA 1.699 53.648 52.037 -0.148 0.000 0.623 53 A CB -0.681 18.308 19.000 -0.019 0.000 0.818 53 A HN 0.391 nan 8.150 nan 0.000 0.443 54 A N -0.296 122.035 122.820 -0.815 0.000 1.898 54 A HA -0.142 4.169 4.320 -0.015 0.000 0.216 54 A C 2.111 179.525 177.584 -0.283 0.000 1.181 54 A CA 1.726 53.237 52.037 -0.877 0.000 0.620 54 A CB -0.421 18.028 19.000 -0.919 0.000 0.819 54 A HN 0.516 nan 8.150 nan 0.000 0.442 55 K N -0.363 119.914 120.400 -0.204 0.000 2.147 55 K HA -0.170 4.141 4.320 -0.015 0.000 0.205 55 K C 2.099 178.673 176.600 -0.044 0.000 1.049 55 K CA 1.521 57.755 56.287 -0.089 0.000 0.936 55 K CB -0.175 32.285 32.500 -0.066 0.000 0.722 55 K HN 0.709 nan 8.250 nan 0.000 0.446 56 R N 0.558 121.033 120.500 -0.041 0.000 2.307 56 R HA 0.050 4.381 4.340 -0.015 0.000 0.199 56 R C 0.210 176.523 176.300 0.022 0.000 1.000 56 R CA 0.122 56.220 56.100 -0.002 0.000 1.023 56 R CB -0.234 30.070 30.300 0.005 0.000 0.908 56 R HN -0.176 nan 8.270 nan 0.000 0.473 57 V N 3.964 123.898 119.914 0.034 0.000 2.485 57 V HA 0.111 4.222 4.120 -0.015 0.000 0.287 57 V C -1.983 174.135 176.094 0.039 0.000 1.022 57 V CA -1.458 60.877 62.300 0.059 0.000 1.067 57 V CB 0.833 32.717 31.823 0.102 0.000 0.967 57 V HN 0.169 nan 8.190 nan 0.000 0.479 58 P HA 0.200 nan 4.420 nan 0.000 0.264 58 P C 0.936 178.252 177.300 0.027 0.000 1.193 58 P CA 1.347 64.464 63.100 0.028 0.000 0.763 58 P CB 0.557 32.272 31.700 0.025 0.000 0.810 59 G N 2.015 110.830 108.800 0.024 0.000 2.176 59 G HA2 -0.256 3.695 3.960 -0.015 0.000 0.253 59 G HA3 -0.256 3.695 3.960 -0.015 0.000 0.253 59 G C 0.339 175.253 174.900 0.023 0.000 0.979 59 G CA 0.198 45.312 45.100 0.023 0.000 0.641 59 G HN 0.782 nan 8.290 nan 0.000 0.530 60 S N -0.860 114.856 115.700 0.026 0.000 2.558 60 S HA 0.487 4.948 4.470 -0.015 0.000 0.288 60 S C 0.258 174.873 174.600 0.026 0.000 1.318 60 S CA 0.183 58.398 58.200 0.025 0.000 1.056 60 S CB 2.300 65.509 63.200 0.015 0.000 0.853 60 S HN 1.682 nan 8.310 nan 0.000 0.505 61 V N 3.909 123.834 119.914 0.018 0.000 2.540 61 V HA 0.582 4.693 4.120 -0.015 0.000 0.302 61 V C -0.736 175.371 176.094 0.022 0.000 1.035 61 V CA -0.760 61.558 62.300 0.030 0.000 0.873 61 V CB 1.827 33.647 31.823 -0.005 0.000 0.992 61 V HN 0.907 nan 8.190 nan 0.000 0.428 62 V N 7.284 127.218 119.914 0.034 0.000 2.370 62 V HA 0.451 4.562 4.120 -0.015 0.000 0.279 62 V C -0.098 176.023 176.094 0.045 0.000 1.029 62 V CA -0.476 61.832 62.300 0.013 0.000 0.870 62 V CB 1.588 33.396 31.823 -0.024 0.000 0.984 62 V HN 0.655 nan 8.190 nan 0.000 0.451 63 V N 6.056 125.995 119.914 0.042 0.000 2.347 63 V HA 0.385 4.496 4.120 -0.015 0.000 0.280 63 V C -0.064 176.076 176.094 0.076 0.000 1.021 63 V CA -0.509 61.835 62.300 0.073 0.000 0.847 63 V CB 1.722 33.575 31.823 0.050 0.000 0.990 63 V HN 0.611 nan 8.190 nan 0.000 0.444 64 V N 4.956 124.925 119.914 0.092 0.000 2.370 64 V HA 0.420 4.531 4.120 -0.015 0.000 0.283 64 V C 0.436 176.606 176.094 0.126 0.000 1.023 64 V CA -0.367 61.979 62.300 0.077 0.000 0.857 64 V CB 1.950 33.795 31.823 0.038 0.000 0.985 64 V HN 0.990 nan 8.190 nan 0.000 0.443 65 S N 6.035 121.818 115.700 0.138 0.000 2.525 65 S HA 0.757 5.218 4.470 -0.015 0.000 0.278 65 S C -0.647 173.999 174.600 0.077 0.000 1.234 65 S CA -0.586 57.710 58.200 0.160 0.000 1.058 65 S CB 1.093 64.436 63.200 0.238 0.000 0.983 65 S HN 0.510 nan 8.310 nan 0.000 0.495 66 I N 3.447 124.036 120.570 0.032 0.000 2.448 66 I HA 0.498 4.659 4.170 -0.015 0.000 0.281 66 I C -1.310 174.860 176.117 0.089 0.000 1.027 66 I CA -0.429 60.887 61.300 0.026 0.000 1.111 66 I CB 1.212 39.205 38.000 -0.011 0.000 1.236 66 I HN 0.716 nan 8.210 nan 0.000 0.452 67 F N 6.952 126.861 119.950 -0.069 0.000 2.689 67 F HA 0.430 4.950 4.527 -0.012 0.000 0.332 67 F C -1.150 174.651 175.800 0.002 0.000 1.209 67 F CA -0.722 57.242 58.000 -0.061 0.000 1.028 67 F CB 1.336 40.283 39.000 -0.088 0.000 1.291 67 F HN -0.015 nan 8.300 nan 0.000 0.500 68 V N 5.437 125.000 119.914 -0.585 0.000 2.387 68 V HA 0.132 4.244 4.120 -0.015 0.000 0.260 68 V C 0.022 175.549 176.094 -0.944 0.000 1.054 68 V CA -0.374 61.615 62.300 -0.519 0.000 0.967 68 V CB 0.457 32.104 31.823 -0.293 0.000 1.036 68 V HN 0.657 nan 8.190 nan 0.000 0.481 69 N N 8.451 126.795 118.700 -0.594 0.000 2.406 69 N HA 0.271 5.002 4.740 -0.015 0.000 0.251 69 N C -0.944 174.466 175.510 -0.167 0.000 1.069 69 N CA -1.924 50.916 53.050 -0.351 0.000 0.947 69 N CB 1.455 40.000 38.487 0.098 0.000 1.111 69 N HN 0.278 nan 8.380 nan 0.000 0.497 70 P HA -0.134 nan 4.420 nan 0.000 0.223 70 P C 1.279 178.526 177.300 -0.090 0.000 1.151 70 P CA 0.871 63.900 63.100 -0.118 0.000 0.787 70 P CB 0.258 31.887 31.700 -0.120 0.000 0.788 71 M N -0.446 119.106 119.600 -0.080 0.000 2.476 71 M HA -0.060 4.411 4.480 -0.015 0.000 0.262 71 M C 1.282 177.568 176.300 -0.024 0.000 1.079 71 M CA 1.002 56.262 55.300 -0.067 0.000 1.104 71 M CB -0.027 32.540 32.600 -0.056 0.000 1.409 71 M HN 0.029 nan 8.290 nan 0.000 0.467 86 P HA -0.029 nan 4.420 nan 0.000 0.213 86 P C 1.259 178.552 177.300 -0.012 0.000 1.170 86 P CA 1.076 64.169 63.100 -0.012 0.000 0.898 86 P CB 0.239 31.934 31.700 -0.007 0.000 0.787 87 D N -0.819 119.575 120.400 -0.009 0.000 2.117 87 D HA -0.167 4.464 4.640 -0.015 0.000 0.197 87 D C 1.739 178.034 176.300 -0.010 0.000 0.987 87 D CA 1.306 55.301 54.000 -0.009 0.000 0.829 87 D CB -0.829 39.966 40.800 -0.007 0.000 0.961 87 D HN 0.199 nan 8.370 nan 0.000 0.460 88 D N 0.568 120.963 120.400 -0.009 0.000 2.117 88 D HA -0.143 4.488 4.640 -0.015 0.000 0.197 88 D C 1.364 177.657 176.300 -0.012 0.000 0.987 88 D CA 1.066 55.062 54.000 -0.007 0.000 0.829 88 D CB 0.082 40.880 40.800 -0.004 0.000 0.961 88 D HN -0.071 nan 8.370 nan 0.000 0.460 89 D N -0.098 120.290 120.400 -0.020 0.000 2.104 89 D HA -0.140 4.491 4.640 -0.015 0.000 0.194 89 D C 2.272 178.558 176.300 -0.023 0.000 0.994 89 D CA 0.702 54.683 54.000 -0.033 0.000 0.830 89 D CB -0.364 40.406 40.800 -0.049 0.000 0.959 89 D HN 0.325 nan 8.370 nan 0.000 0.452 90 L N 0.575 121.788 121.223 -0.017 0.000 2.083 90 L HA -0.127 4.204 4.340 -0.015 0.000 0.209 90 L C 2.548 179.412 176.870 -0.010 0.000 1.083 90 L CA 1.017 55.850 54.840 -0.012 0.000 0.752 90 L CB -0.468 41.584 42.059 -0.012 0.000 0.899 90 L HN -0.021 nan 8.230 nan 0.000 0.433 91 A N -0.343 122.471 122.820 -0.010 0.000 1.902 91 A HA -0.245 4.066 4.320 -0.015 0.000 0.217 91 A C 2.240 179.822 177.584 -0.005 0.000 1.181 91 A CA 1.515 53.548 52.037 -0.008 0.000 0.623 91 A CB -0.449 18.547 19.000 -0.007 0.000 0.818 91 A HN 0.476 nan 8.150 nan 0.000 0.443 92 Q N -0.487 119.310 119.800 -0.004 0.000 2.124 92 Q HA -0.115 4.216 4.340 -0.015 0.000 0.202 92 Q C 2.100 178.100 176.000 -0.000 0.000 0.977 92 Q CA 1.438 57.241 55.803 0.001 0.000 0.850 92 Q CB -0.339 28.400 28.738 0.003 0.000 0.901 92 Q HN 0.710 nan 8.270 nan 0.000 0.429 93 L N -0.015 121.206 121.223 -0.004 0.000 2.056 93 L HA -0.156 4.175 4.340 -0.015 0.000 0.207 93 L C 2.529 179.401 176.870 0.002 0.000 1.078 93 L CA 1.006 55.846 54.840 -0.000 0.000 0.749 93 L CB -0.431 41.629 42.059 0.003 0.000 0.901 93 L HN 0.155 nan 8.230 nan 0.000 0.433 94 R N 0.274 120.773 120.500 -0.001 0.000 2.091 94 R HA -0.178 4.153 4.340 -0.015 0.000 0.238 94 R C 2.389 178.687 176.300 -0.003 0.000 1.136 94 R CA 1.536 57.633 56.100 -0.004 0.000 0.959 94 R CB -0.534 29.760 30.300 -0.010 0.000 0.856 94 R HN 0.369 nan 8.270 nan 0.000 0.437 95 A N 1.006 123.824 122.820 -0.002 0.000 2.019 95 A HA -0.126 4.185 4.320 -0.015 0.000 0.219 95 A C 1.584 179.168 177.584 0.001 0.000 1.164 95 A CA 1.195 53.231 52.037 -0.001 0.000 0.644 95 A CB -0.067 18.934 19.000 0.002 0.000 0.805 95 A HN 0.174 nan 8.150 nan 0.000 0.449 96 E N -1.230 118.970 120.200 0.001 0.000 2.489 96 E HA 0.166 4.507 4.350 -0.015 0.000 0.193 96 E C 1.182 177.781 176.600 -0.001 0.000 1.057 96 E CA 0.637 57.036 56.400 -0.001 0.000 0.866 96 E CB -0.156 29.542 29.700 -0.003 0.000 0.916 96 E HN 0.766 nan 8.360 nan 0.000 0.500 97 G N 1.384 110.186 108.800 0.002 0.000 2.147 97 G HA2 -0.278 3.673 3.960 -0.015 0.000 0.244 97 G HA3 -0.278 3.673 3.960 -0.015 0.000 0.244 97 G C 0.402 175.313 174.900 0.018 0.000 1.005 97 G CA 0.364 45.469 45.100 0.007 0.000 0.713 97 G HN 0.171 nan 8.290 nan 0.000 0.515 98 V N 0.141 120.066 119.914 0.018 0.000 2.572 98 V HA 0.218 4.329 4.120 -0.015 0.000 0.291 98 V C 1.400 177.533 176.094 0.064 0.000 1.039 98 V CA 0.951 63.272 62.300 0.035 0.000 1.055 98 V CB 1.393 33.232 31.823 0.026 0.000 0.969 98 V HN 0.530 nan 8.190 nan 0.000 0.482 99 E N 3.802 124.072 120.200 0.116 0.000 2.415 99 E HA 0.287 4.629 4.350 -0.015 0.000 0.197 99 E C -0.186 176.579 176.600 0.274 0.000 1.007 99 E CA 0.383 56.897 56.400 0.190 0.000 0.890 99 E CB 0.549 30.438 29.700 0.316 0.000 0.891 99 E HN 0.609 nan 8.360 nan 0.000 0.496 100 I N 0.813 121.520 120.570 0.228 0.000 2.499 100 I HA 0.409 4.570 4.170 -0.015 0.000 0.288 100 I C -0.984 175.248 176.117 0.193 0.000 1.048 100 I CA -0.902 60.558 61.300 0.266 0.000 1.062 100 I CB 2.076 40.250 38.000 0.290 0.000 1.238 100 I HN -0.141 nan 8.210 nan 0.000 0.426 101 A N 5.927 128.859 122.820 0.187 0.000 2.331 101 A HA 0.754 5.065 4.320 -0.015 0.000 0.320 101 A C -1.371 176.387 177.584 0.290 0.000 1.138 101 A CA -0.360 51.781 52.037 0.173 0.000 0.790 101 A CB 1.077 20.128 19.000 0.086 0.000 1.206 101 A HN 0.542 nan 8.150 nan 0.000 0.470 102 F N 3.409 123.420 119.950 0.102 0.000 2.403 102 F HA 0.558 5.077 4.527 -0.014 0.000 0.355 102 F C 0.395 176.244 175.800 0.081 0.000 1.119 102 F CA -0.758 57.307 58.000 0.108 0.000 1.007 102 F CB 1.803 40.848 39.000 0.075 0.000 1.194 102 F HN 0.449 nan 8.300 nan 0.000 0.443 103 T N 5.136 119.599 114.554 -0.150 0.000 3.466 103 T HA 0.433 4.774 4.350 -0.015 0.000 0.297 103 T C -2.927 171.631 174.700 -0.235 0.000 1.640 103 T CA -1.728 60.264 62.100 -0.180 0.000 1.631 103 T CB 0.216 69.067 68.868 -0.029 0.000 0.928 103 T HN 0.361 nan 8.240 nan 0.000 0.688 104 P HA 0.257 nan 4.420 nan 0.000 0.276 104 P C 0.466 177.736 177.300 -0.051 0.000 1.244 104 P CA -0.060 62.830 63.100 -0.350 0.000 0.801 104 P CB 0.905 32.186 31.700 -0.698 0.000 1.006 105 T N -2.069 112.499 114.554 0.022 0.000 2.849 105 T HA 0.124 4.465 4.350 -0.015 0.000 0.284 105 T C 1.410 176.265 174.700 0.258 0.000 1.004 105 T CA -0.136 62.049 62.100 0.142 0.000 1.021 105 T CB -0.439 68.486 68.868 0.095 0.000 1.013 105 T HN 0.317 nan 8.240 nan 0.000 0.527 106 T N 1.583 116.373 114.554 0.394 0.000 2.699 106 T HA -0.114 4.227 4.350 -0.015 0.000 0.268 106 T C 2.360 177.251 174.700 0.319 0.000 1.036 106 T CA 1.626 64.019 62.100 0.487 0.000 1.147 106 T CB -0.869 68.185 68.868 0.309 0.000 0.862 106 T HN 0.823 nan 8.240 nan 0.000 0.446 107 A N 1.133 124.067 122.820 0.189 0.000 1.972 107 A HA 0.197 4.508 4.320 -0.015 0.000 0.219 107 A C 2.586 180.224 177.584 0.090 0.000 1.169 107 A CA 1.733 53.851 52.037 0.135 0.000 0.635 107 A CB -0.889 18.166 19.000 0.092 0.000 0.810 107 A HN 0.520 nan 8.150 nan 0.000 0.446 108 A N -1.128 121.723 122.820 0.052 0.000 1.929 108 A HA 0.007 4.318 4.320 -0.015 0.000 0.216 108 A C 2.127 179.662 177.584 -0.081 0.000 1.176 108 A CA 1.633 53.669 52.037 -0.001 0.000 0.628 108 A CB -0.371 18.629 19.000 0.001 0.000 0.816 108 A HN 0.405 nan 8.150 nan 0.000 0.444 109 M N -1.764 117.729 119.600 -0.178 0.000 2.254 109 M HA 0.029 4.500 4.480 -0.015 0.000 0.265 109 M C -0.033 175.958 176.300 -0.515 0.000 1.066 109 M CA 1.172 56.202 55.300 -0.451 0.000 1.123 109 M CB -0.767 31.332 32.600 -0.835 0.000 1.388 109 M HN 0.468 nan 8.290 nan 0.000 0.425 110 Y N -0.033 120.278 120.300 0.018 0.000 2.495 110 Y HA 0.270 4.812 4.550 -0.013 0.000 0.362 110 Y C -1.499 174.421 175.900 0.034 0.000 0.956 110 Y CA -1.982 56.142 58.100 0.040 0.000 1.127 110 Y CB -0.205 38.300 38.460 0.075 0.000 1.173 110 Y HN 0.128 nan 8.280 nan 0.000 0.639 111 P HA -0.116 nan 4.420 nan 0.000 0.222 111 P C 0.198 177.544 177.300 0.077 0.000 1.147 111 P CA 1.492 64.637 63.100 0.074 0.000 0.790 111 P CB 0.573 32.294 31.700 0.034 0.000 0.780 112 D N -0.526 119.928 120.400 0.090 0.000 2.424 112 D HA 0.240 4.871 4.640 -0.015 0.000 0.220 112 D C 1.246 177.603 176.300 0.095 0.000 1.150 112 D CA 0.359 54.405 54.000 0.077 0.000 0.831 112 D CB 0.741 41.575 40.800 0.058 0.000 0.981 112 D HN 0.117 nan 8.370 nan 0.000 0.500 113 G N 1.378 110.259 108.800 0.134 0.000 2.698 113 G HA2 -0.282 3.669 3.960 -0.015 0.000 0.233 113 G HA3 -0.282 3.669 3.960 -0.015 0.000 0.233 113 G C -0.293 174.683 174.900 0.126 0.000 1.352 113 G CA -0.761 44.403 45.100 0.107 0.000 0.879 113 G HN 0.265 nan 8.290 nan 0.000 0.567 114 L N 1.143 122.382 121.223 0.028 0.000 2.315 114 L HA 0.521 4.852 4.340 -0.015 0.000 0.283 114 L C 1.381 178.287 176.870 0.059 0.000 1.089 114 L CA 0.053 54.911 54.840 0.030 0.000 0.833 114 L CB 1.145 43.170 42.059 -0.056 0.000 1.170 114 L HN 0.827 nan 8.230 nan 0.000 0.442 115 R N 1.216 121.771 120.500 0.092 0.000 2.588 115 R HA 0.263 4.594 4.340 -0.015 0.000 0.115 115 R C -0.157 176.180 176.300 0.062 0.000 1.578 115 R CA -0.295 55.844 56.100 0.065 0.000 1.329 115 R CB 0.497 30.834 30.300 0.062 0.000 1.152 115 R HN 0.501 nan 8.270 nan 0.000 0.437 116 T N 2.024 116.615 114.554 0.061 0.000 2.870 116 T HA 0.257 4.598 4.350 -0.015 0.000 0.300 116 T C -0.066 174.682 174.700 0.080 0.000 0.989 116 T CA 0.066 62.197 62.100 0.051 0.000 1.139 116 T CB 1.100 69.984 68.868 0.027 0.000 0.920 116 T HN 0.566 nan 8.240 nan 0.000 0.537 117 T N -1.001 113.600 114.554 0.079 0.000 2.838 117 T HA 0.651 4.992 4.350 -0.015 0.000 0.292 117 T C -0.512 174.258 174.700 0.116 0.000 1.113 117 T CA -0.893 61.270 62.100 0.105 0.000 1.008 117 T CB 1.003 69.929 68.868 0.097 0.000 1.259 117 T HN 0.265 nan 8.240 nan 0.000 0.520 118 V N 1.747 121.746 119.914 0.142 0.000 2.465 118 V HA 0.479 4.590 4.120 -0.015 0.000 0.279 118 V C 0.071 176.241 176.094 0.127 0.000 1.045 118 V CA -0.547 61.864 62.300 0.185 0.000 0.938 118 V CB 1.093 33.045 31.823 0.215 0.000 0.986 118 V HN 0.989 nan 8.190 nan 0.000 0.467 119 Q N 6.508 126.384 119.800 0.126 0.000 2.398 119 Q HA 0.445 4.776 4.340 -0.015 0.000 0.251 119 Q C -2.467 173.556 176.000 0.038 0.000 0.999 119 Q CA -1.397 54.452 55.803 0.077 0.000 0.874 119 Q CB 1.373 30.154 28.738 0.071 0.000 1.215 119 Q HN 0.556 nan 8.270 nan 0.000 0.470 120 P HA 0.138 nan 4.420 nan 0.000 0.271 120 P C 0.011 177.288 177.300 -0.038 0.000 1.233 120 P CA -0.223 62.856 63.100 -0.034 0.000 0.789 120 P CB 0.574 32.270 31.700 -0.007 0.000 0.951 121 G N 1.245 109.998 108.800 -0.079 0.000 2.683 121 G HA2 0.163 4.114 3.960 -0.015 0.000 0.260 121 G HA3 0.163 4.114 3.960 -0.015 0.000 0.260 121 G C -1.569 173.302 174.900 -0.048 0.000 1.238 121 G CA -0.748 44.313 45.100 -0.065 0.000 0.934 121 G HN 0.332 nan 8.290 nan 0.000 0.534 122 P HA -0.073 nan 4.420 nan 0.000 0.222 122 P C 1.971 179.250 177.300 -0.035 0.000 1.147 122 P CA 0.053 63.138 63.100 -0.026 0.000 0.790 122 P CB 0.087 31.772 31.700 -0.025 0.000 0.780 123 L N 0.194 121.377 121.223 -0.067 0.000 2.187 123 L HA -0.118 4.213 4.340 -0.015 0.000 0.213 123 L C 2.115 178.939 176.870 -0.077 0.000 1.100 123 L CA 1.857 56.642 54.840 -0.092 0.000 0.765 123 L CB -1.397 40.575 42.059 -0.146 0.000 0.904 123 L HN -0.076 nan 8.230 nan 0.000 0.437 124 A N -0.948 121.847 122.820 -0.042 0.000 2.121 124 A HA 0.113 4.424 4.320 -0.015 0.000 0.218 124 A C 2.297 180.002 177.584 0.201 0.000 1.154 124 A CA 1.199 53.295 52.037 0.097 0.000 0.679 124 A CB -0.784 18.296 19.000 0.133 0.000 0.795 124 A HN 0.546 nan 8.150 nan 0.000 0.458 125 A N -0.484 122.391 122.820 0.090 0.000 2.178 125 A HA 0.198 4.509 4.320 -0.015 0.000 0.211 125 A C 0.834 178.451 177.584 0.056 0.000 1.157 125 A CA 0.037 52.119 52.037 0.075 0.000 0.780 125 A CB -0.004 19.019 19.000 0.039 0.000 0.828 125 A HN 0.596 nan 8.150 nan 0.000 0.476 126 E N -0.732 119.488 120.200 0.033 0.000 2.280 126 E HA 0.524 4.865 4.350 -0.015 0.000 0.264 126 E C 0.325 176.905 176.600 -0.034 0.000 1.064 126 E CA -0.457 55.929 56.400 -0.023 0.000 0.900 126 E CB 0.841 30.504 29.700 -0.062 0.000 1.123 126 E HN 0.247 nan 8.360 nan 0.000 0.418 127 L N -0.179 120.937 121.223 -0.179 0.000 5.154 127 L HA -0.433 3.898 4.340 -0.015 0.000 0.053 127 L C 1.772 178.622 176.870 -0.032 0.000 3.137 127 L CA 1.436 56.021 54.840 -0.425 0.000 1.466 127 L CB -1.154 40.598 42.059 -0.512 0.000 2.980 127 L HN 0.604 nan 8.230 nan 0.000 0.938 128 E N 0.620 120.923 120.200 0.173 0.000 2.204 128 E HA -0.120 4.221 4.350 -0.015 0.000 0.195 128 E C 1.909 178.589 176.600 0.133 0.000 0.990 128 E CA 1.424 57.968 56.400 0.240 0.000 0.821 128 E CB -0.401 29.479 29.700 0.301 0.000 0.750 128 E HN 0.744 nan 8.360 nan 0.000 0.477 129 G N 0.576 109.504 108.800 0.213 0.000 2.598 129 G HA2 -0.106 3.845 3.960 -0.015 0.000 0.215 129 G HA3 -0.106 3.845 3.960 -0.015 0.000 0.215 129 G C 1.494 176.440 174.900 0.076 0.000 1.131 129 G CA 0.696 45.887 45.100 0.152 0.000 0.785 129 G HN 0.363 nan 8.290 nan 0.000 0.539 130 G N 1.880 110.720 108.800 0.067 0.000 2.604 130 G HA2 -0.116 3.835 3.960 -0.015 0.000 0.216 130 G HA3 -0.116 3.835 3.960 -0.015 0.000 0.216 130 G C 0.189 175.111 174.900 0.035 0.000 1.265 130 G CA 1.201 46.331 45.100 0.050 0.000 0.804 130 G HN 0.415 nan 8.290 nan 0.000 0.579 131 P HA 0.057 nan 4.420 nan 0.000 0.219 131 P C 0.685 177.973 177.300 -0.021 0.000 1.150 131 P CA 0.768 63.870 63.100 0.003 0.000 0.814 131 P CB 0.280 31.978 31.700 -0.002 0.000 0.787 132 R N -0.158 120.321 120.500 -0.035 0.000 2.724 132 R HA 0.207 4.539 4.340 -0.015 0.000 0.284 132 R C -1.919 174.370 176.300 -0.017 0.000 1.481 132 R CA -1.284 54.783 56.100 -0.056 0.000 1.652 132 R CB 0.760 30.969 30.300 -0.151 0.000 1.175 132 R HN 0.163 nan 8.270 nan 0.000 0.613 133 P HA -0.113 nan 4.420 nan 0.000 0.226 133 P C 0.962 178.289 177.300 0.045 0.000 1.153 133 P CA 1.285 64.407 63.100 0.037 0.000 0.777 133 P CB 0.320 32.037 31.700 0.029 0.000 0.794 134 T N -6.069 108.502 114.554 0.028 0.000 3.044 134 T HA 0.079 4.420 4.350 -0.015 0.000 0.260 134 T C 1.585 176.292 174.700 0.011 0.000 1.019 134 T CA -0.044 62.073 62.100 0.028 0.000 0.921 134 T CB -0.924 67.953 68.868 0.015 0.000 1.053 134 T HN 0.032 nan 8.240 nan 0.000 0.533 135 H N 1.219 120.206 119.070 -0.139 0.000 2.290 135 H HA 0.017 4.565 4.556 -0.014 0.000 0.298 135 H C 1.267 176.476 175.328 -0.199 0.000 1.087 135 H CA 1.788 57.686 56.048 -0.250 0.000 1.291 135 H CB -0.571 28.902 29.762 -0.482 0.000 1.369 135 H HN 0.378 nan 8.280 nan 0.000 0.492 136 F N 0.391 120.284 119.950 -0.096 0.000 2.293 136 F HA 0.065 4.583 4.527 -0.016 0.000 0.300 136 F C 2.731 178.460 175.800 -0.119 0.000 1.086 136 F CA 0.853 58.752 58.000 -0.169 0.000 1.375 136 F CB -1.012 37.956 39.000 -0.054 0.000 1.045 136 F HN 0.368 nan 8.300 nan 0.000 0.516 137 A N 0.489 123.366 122.820 0.094 0.000 1.883 137 A HA -0.111 4.200 4.320 -0.015 0.000 0.217 137 A C 2.643 180.256 177.584 0.049 0.000 1.186 137 A CA 1.939 54.017 52.037 0.068 0.000 0.624 137 A CB -1.558 17.477 19.000 0.059 0.000 0.822 137 A HN 0.393 nan 8.150 nan 0.000 0.444 138 G N -0.540 108.258 108.800 -0.002 0.000 2.446 138 G HA2 -0.144 3.807 3.960 -0.015 0.000 0.217 138 G HA3 -0.144 3.807 3.960 -0.015 0.000 0.217 138 G C 1.537 176.457 174.900 0.034 0.000 1.168 138 G CA 1.370 46.477 45.100 0.012 0.000 0.771 138 G HN 0.339 nan 8.290 nan 0.000 0.551 139 V N 1.097 120.971 119.914 -0.067 0.000 2.255 139 V HA -0.151 3.960 4.120 -0.015 0.000 0.247 139 V C 2.921 179.058 176.094 0.071 0.000 1.051 139 V CA 1.576 63.875 62.300 -0.002 0.000 1.018 139 V CB -0.535 31.263 31.823 -0.041 0.000 0.641 139 V HN 0.331 nan 8.190 nan 0.000 0.445 140 L N -0.377 120.882 121.223 0.059 0.000 2.083 140 L HA -0.163 4.168 4.340 -0.015 0.000 0.209 140 L C 2.614 179.550 176.870 0.110 0.000 1.083 140 L CA 1.889 56.764 54.840 0.058 0.000 0.752 140 L CB -1.066 41.006 42.059 0.023 0.000 0.899 140 L HN 0.400 nan 8.230 nan 0.000 0.433 141 T N -0.632 114.001 114.554 0.131 0.000 2.708 141 T HA -0.183 4.158 4.350 -0.015 0.000 0.266 141 T C 1.909 176.709 174.700 0.167 0.000 1.037 141 T CA 1.391 63.589 62.100 0.163 0.000 1.146 141 T CB -0.243 68.740 68.868 0.193 0.000 0.865 141 T HN 0.126 nan 8.240 nan 0.000 0.435 142 V N 1.235 121.271 119.914 0.202 0.000 2.427 142 V HA -0.111 4.000 4.120 -0.015 0.000 0.248 142 V C 2.461 178.654 176.094 0.165 0.000 1.051 142 V CA 1.350 63.771 62.300 0.203 0.000 1.048 142 V CB -0.397 31.622 31.823 0.325 0.000 0.666 142 V HN 0.331 nan 8.190 nan 0.000 0.456 143 V N -0.050 119.971 119.914 0.179 0.000 2.343 143 V HA -0.212 3.899 4.120 -0.015 0.000 0.247 143 V C 2.433 178.618 176.094 0.152 0.000 1.051 143 V CA 2.123 64.541 62.300 0.197 0.000 1.036 143 V CB -0.657 31.295 31.823 0.215 0.000 0.654 143 V HN 0.589 nan 8.190 nan 0.000 0.451 144 L N 0.301 121.603 121.223 0.132 0.000 2.012 144 L HA -0.201 4.130 4.340 -0.015 0.000 0.210 144 L C 2.388 179.303 176.870 0.074 0.000 1.073 144 L CA 2.039 56.952 54.840 0.122 0.000 0.748 144 L CB -0.717 41.436 42.059 0.157 0.000 0.891 144 L HN 0.227 nan 8.230 nan 0.000 0.431 145 K N -0.792 119.639 120.400 0.052 0.000 2.026 145 K HA -0.143 4.168 4.320 -0.015 0.000 0.208 145 K C 2.095 178.700 176.600 0.008 0.000 1.048 145 K CA 1.732 58.017 56.287 -0.004 0.000 0.929 145 K CB -0.359 32.098 32.500 -0.071 0.000 0.713 145 K HN 0.329 nan 8.250 nan 0.000 0.439 146 L N 0.893 122.149 121.223 0.055 0.000 2.046 146 L HA -0.200 4.131 4.340 -0.015 0.000 0.208 146 L C 2.302 179.198 176.870 0.044 0.000 1.077 146 L CA 1.080 55.970 54.840 0.084 0.000 0.747 146 L CB -0.436 41.711 42.059 0.148 0.000 0.896 146 L HN 0.193 nan 8.230 nan 0.000 0.432 147 L N -0.848 120.411 121.223 0.060 0.000 2.131 147 L HA -0.211 4.121 4.340 -0.015 0.000 0.210 147 L C 2.772 179.642 176.870 0.000 0.000 1.092 147 L CA 0.947 55.812 54.840 0.040 0.000 0.759 147 L CB -0.443 41.657 42.059 0.069 0.000 0.903 147 L HN 0.366 nan 8.230 nan 0.000 0.435 148 Q N -0.350 119.445 119.800 -0.009 0.000 2.187 148 Q HA -0.030 4.301 4.340 -0.015 0.000 0.199 148 Q C 2.303 178.259 176.000 -0.074 0.000 0.957 148 Q CA 1.222 57.002 55.803 -0.037 0.000 0.857 148 Q CB 0.022 28.739 28.738 -0.035 0.000 0.929 148 Q HN 0.550 nan 8.270 nan 0.000 0.453 149 I N -0.162 120.353 120.570 -0.093 0.000 2.163 149 I HA -0.206 3.955 4.170 -0.015 0.000 0.240 149 I C 2.113 178.106 176.117 -0.206 0.000 1.081 149 I CA 0.921 62.121 61.300 -0.167 0.000 1.353 149 I CB -0.074 37.800 38.000 -0.211 0.000 1.054 149 I HN -0.062 nan 8.210 nan 0.000 0.407 150 V N 0.237 120.048 119.914 -0.172 0.000 2.725 150 V HA 0.031 4.142 4.120 -0.015 0.000 0.247 150 V C 1.564 177.590 176.094 -0.113 0.000 1.058 150 V CA 1.047 63.245 62.300 -0.170 0.000 1.080 150 V CB -0.895 30.855 31.823 -0.121 0.000 0.713 150 V HN 0.559 nan 8.190 nan 0.000 0.465 151 R N 0.224 120.679 120.500 -0.076 0.000 3.188 151 R HA -0.180 4.151 4.340 -0.015 0.000 0.247 151 R C -1.943 174.332 176.300 -0.043 0.000 0.918 151 R CA 1.100 57.167 56.100 -0.054 0.000 0.629 151 R CB -3.300 26.960 30.300 -0.067 0.000 1.087 151 R HN 0.618 nan 8.270 nan 0.000 0.462 152 P HA 0.279 nan 4.420 nan 0.000 0.276 152 P C -0.278 177.022 177.300 -0.000 0.000 1.244 152 P CA -0.310 62.787 63.100 -0.005 0.000 0.801 152 P CB 0.854 32.566 31.700 0.021 0.000 1.006 153 D N 0.779 121.184 120.400 0.009 0.000 2.183 153 D HA -0.023 4.608 4.640 -0.015 0.000 0.203 153 D C 0.559 176.856 176.300 -0.004 0.000 0.969 153 D CA 1.284 55.287 54.000 0.006 0.000 0.842 153 D CB 0.469 41.278 40.800 0.014 0.000 0.957 153 D HN 0.392 nan 8.370 nan 0.000 0.484 154 R N -0.173 120.333 120.500 0.010 0.000 2.698 154 R HA 0.563 4.894 4.340 -0.015 0.000 0.275 154 R C -1.335 174.917 176.300 -0.080 0.000 1.001 154 R CA -0.620 55.426 56.100 -0.089 0.000 0.896 154 R CB 3.251 33.463 30.300 -0.147 0.000 1.218 154 R HN -0.165 nan 8.270 nan 0.000 0.462 155 V N 3.113 122.887 119.914 -0.233 0.000 2.656 155 V HA 0.633 4.744 4.120 -0.015 0.000 0.307 155 V C -1.650 174.194 176.094 -0.416 0.000 1.051 155 V CA -0.645 61.562 62.300 -0.155 0.000 0.893 155 V CB 1.673 33.485 31.823 -0.018 0.000 0.999 155 V HN 0.579 nan 8.190 nan 0.000 0.426 156 F N 6.439 126.202 119.950 -0.313 0.000 2.458 156 F HA 0.763 5.281 4.527 -0.016 0.000 0.336 156 F C -0.456 175.029 175.800 -0.525 0.000 1.114 156 F CA -0.570 57.283 58.000 -0.244 0.000 0.987 156 F CB 1.764 40.688 39.000 -0.127 0.000 1.130 156 F HN 0.342 nan 8.300 nan 0.000 0.458 157 F N 0.449 120.500 119.950 0.170 0.000 2.588 157 F HA 0.651 5.168 4.527 -0.016 0.000 0.310 157 F C 0.554 176.432 175.800 0.130 0.000 1.082 157 F CA -1.368 56.713 58.000 0.135 0.000 0.929 157 F CB 1.778 40.821 39.000 0.072 0.000 1.254 157 F HN 0.541 nan 8.300 nan 0.000 0.455 158 G N 0.753 109.740 108.800 0.312 0.000 2.483 158 G HA2 0.222 4.173 3.960 -0.015 0.000 0.248 158 G HA3 0.222 4.173 3.960 -0.015 0.000 0.248 158 G C 0.362 175.395 174.900 0.221 0.000 1.248 158 G CA -0.316 44.916 45.100 0.220 0.000 0.838 158 G HN 0.849 nan 8.290 nan 0.000 0.566 159 E N 0.481 120.801 120.200 0.200 0.000 2.418 159 E HA -0.091 4.250 4.350 -0.015 0.000 0.197 159 E C 2.145 178.891 176.600 0.242 0.000 1.026 159 E CA 0.255 56.801 56.400 0.245 0.000 0.862 159 E CB 0.176 30.016 29.700 0.233 0.000 0.799 159 E HN 0.590 nan 8.360 nan 0.000 0.518 160 K N 1.141 121.649 120.400 0.179 0.000 2.063 160 K HA -0.132 4.179 4.320 -0.015 0.000 0.208 160 K C 0.200 176.914 176.600 0.189 0.000 1.048 160 K CA 1.007 57.386 56.287 0.153 0.000 0.928 160 K CB 0.122 32.691 32.500 0.115 0.000 0.713 160 K HN 0.030 nan 8.250 nan 0.000 0.442 161 D N 0.717 121.239 120.400 0.204 0.000 2.631 161 D HA -0.034 4.597 4.640 -0.015 0.000 0.227 161 D C 0.311 176.729 176.300 0.197 0.000 1.146 161 D CA -0.028 54.104 54.000 0.219 0.000 1.009 161 D CB 0.266 41.204 40.800 0.230 0.000 1.057 161 D HN 0.224 nan 8.370 nan 0.000 0.509 162 Y N 1.748 122.100 120.300 0.088 0.000 2.200 162 Y HA -0.230 4.312 4.550 -0.014 0.000 0.290 162 Y C 2.469 178.357 175.900 -0.020 0.000 1.137 162 Y CA 1.719 59.842 58.100 0.037 0.000 1.163 162 Y CB 0.257 38.741 38.460 0.039 0.000 0.988 162 Y HN 0.198 nan 8.280 nan 0.000 0.518 163 Q N 0.026 119.863 119.800 0.062 0.000 2.084 163 Q HA -0.315 4.016 4.340 -0.015 0.000 0.202 163 Q C 2.395 178.159 176.000 -0.394 0.000 0.978 163 Q CA 1.987 57.696 55.803 -0.157 0.000 0.844 163 Q CB -0.246 28.460 28.738 -0.054 0.000 0.898 163 Q HN 0.686 nan 8.270 nan 0.000 0.426 164 Q N -0.045 119.643 119.800 -0.187 0.000 2.045 164 Q HA -0.235 4.096 4.340 -0.015 0.000 0.206 164 Q C 2.147 177.931 176.000 -0.361 0.000 0.991 164 Q CA 1.768 57.461 55.803 -0.183 0.000 0.851 164 Q CB -0.245 28.564 28.738 0.119 0.000 0.911 164 Q HN 0.455 nan 8.270 nan 0.000 0.418 165 L N 0.115 121.133 121.223 -0.341 0.000 2.012 165 L HA -0.151 4.180 4.340 -0.015 0.000 0.210 165 L C 2.206 178.810 176.870 -0.443 0.000 1.073 165 L CA 1.584 56.178 54.840 -0.410 0.000 0.748 165 L CB -0.702 41.164 42.059 -0.322 0.000 0.891 165 L HN 0.155 nan 8.230 nan 0.000 0.431 166 V N -0.374 119.227 119.914 -0.521 0.000 2.407 166 V HA -0.295 3.816 4.120 -0.015 0.000 0.248 166 V C 2.594 178.475 176.094 -0.354 0.000 1.055 166 V CA 1.980 64.019 62.300 -0.434 0.000 1.049 166 V CB -0.575 30.993 31.823 -0.424 0.000 0.662 166 V HN 0.451 nan 8.190 nan 0.000 0.455 167 L N -0.779 120.200 121.223 -0.408 0.000 2.093 167 L HA -0.129 4.202 4.340 -0.015 0.000 0.208 167 L C 2.397 179.077 176.870 -0.317 0.000 1.085 167 L CA 1.022 55.636 54.840 -0.376 0.000 0.755 167 L CB -0.411 41.352 42.059 -0.494 0.000 0.904 167 L HN 0.253 nan 8.230 nan 0.000 0.435 168 I N -0.128 120.232 120.570 -0.350 0.000 2.226 168 I HA -0.251 3.910 4.170 -0.015 0.000 0.245 168 I C 2.638 178.619 176.117 -0.227 0.000 1.100 168 I CA 1.441 62.553 61.300 -0.313 0.000 1.374 168 I CB -1.025 36.669 38.000 -0.510 0.000 1.057 168 I HN 0.300 nan 8.210 nan 0.000 0.413 169 R N 0.494 120.855 120.500 -0.231 0.000 2.091 169 R HA -0.209 4.122 4.340 -0.015 0.000 0.238 169 R C 2.266 178.464 176.300 -0.169 0.000 1.136 169 R CA 1.420 57.416 56.100 -0.172 0.000 0.959 169 R CB -0.356 29.840 30.300 -0.173 0.000 0.856 169 R HN 0.531 nan 8.270 nan 0.000 0.437 170 Q N 0.427 120.105 119.800 -0.204 0.000 2.084 170 Q HA -0.180 4.151 4.340 -0.015 0.000 0.202 170 Q C 2.256 178.101 176.000 -0.259 0.000 0.978 170 Q CA 1.269 56.947 55.803 -0.209 0.000 0.844 170 Q CB -0.235 28.372 28.738 -0.218 0.000 0.898 170 Q HN 0.210 nan 8.270 nan 0.000 0.426 171 L N 0.363 121.415 121.223 -0.285 0.000 1.990 171 L HA -0.202 4.129 4.340 -0.015 0.000 0.213 171 L C 2.166 178.886 176.870 -0.250 0.000 1.072 171 L CA 1.587 56.209 54.840 -0.364 0.000 0.755 171 L CB -0.518 41.406 42.059 -0.227 0.000 0.889 171 L HN -0.010 nan 8.230 nan 0.000 0.432 172 V N -0.036 119.802 119.914 -0.127 0.000 2.343 172 V HA -0.275 3.836 4.120 -0.015 0.000 0.247 172 V C 2.756 178.826 176.094 -0.039 0.000 1.051 172 V CA 1.674 63.947 62.300 -0.045 0.000 1.036 172 V CB -1.259 30.544 31.823 -0.035 0.000 0.654 172 V HN 0.642 nan 8.190 nan 0.000 0.451 173 A N -0.135 122.638 122.820 -0.079 0.000 1.873 173 A HA -0.207 4.104 4.320 -0.015 0.000 0.215 173 A C 1.980 179.536 177.584 -0.048 0.000 1.186 173 A CA 1.872 53.874 52.037 -0.058 0.000 0.616 173 A CB -0.587 18.370 19.000 -0.073 0.000 0.823 173 A HN 0.524 nan 8.150 nan 0.000 0.442 174 D N -0.989 119.338 120.400 -0.123 0.000 2.178 174 D HA -0.054 4.577 4.640 -0.015 0.000 0.202 174 D C 0.761 177.119 176.300 0.097 0.000 0.974 174 D CA 0.955 54.887 54.000 -0.114 0.000 0.841 174 D CB -0.216 40.399 40.800 -0.309 0.000 0.953 174 D HN 0.418 nan 8.370 nan 0.000 0.478 175 F N 0.079 120.016 119.950 -0.021 0.000 2.641 175 F HA 0.173 4.694 4.527 -0.010 0.000 0.302 175 F C 0.190 175.981 175.800 -0.016 0.000 1.098 175 F CA -0.831 57.159 58.000 -0.016 0.000 1.318 175 F CB -1.084 37.908 39.000 -0.013 0.000 1.035 175 F HN -0.164 nan 8.300 nan 0.000 0.551 176 N N 0.245 119.035 118.700 0.150 0.000 2.735 176 N HA -0.223 4.508 4.740 -0.015 0.000 0.248 176 N C -0.640 174.909 175.510 0.065 0.000 1.083 176 N CA 0.192 53.289 53.050 0.078 0.000 0.703 176 N CB -1.766 36.757 38.487 0.060 0.000 1.005 176 N HN 0.199 nan 8.380 nan 0.000 0.550 177 L N -0.151 121.118 121.223 0.077 0.000 2.426 177 L HA 0.167 4.498 4.340 -0.015 0.000 0.271 177 L C 0.860 177.746 176.870 0.027 0.000 1.169 177 L CA 0.032 54.907 54.840 0.057 0.000 0.836 177 L CB 0.375 42.477 42.059 0.073 0.000 1.112 177 L HN 0.099 nan 8.230 nan 0.000 0.465 178 D N 3.054 123.464 120.400 0.016 0.000 2.639 178 D HA 0.341 4.972 4.640 -0.015 0.000 0.233 178 D C -1.037 175.263 176.300 0.000 0.000 1.161 178 D CA 0.087 54.089 54.000 0.004 0.000 1.003 178 D CB 0.545 41.344 40.800 -0.001 0.000 1.034 178 D HN 0.170 nan 8.370 nan 0.000 0.514 179 V N 1.095 121.009 119.914 -0.000 0.000 2.932 179 V HA 0.754 4.865 4.120 -0.015 0.000 0.307 179 V C -1.214 174.867 176.094 -0.022 0.000 1.147 179 V CA -0.793 61.502 62.300 -0.008 0.000 0.951 179 V CB 1.988 33.816 31.823 0.008 0.000 1.031 179 V HN 0.379 nan 8.190 nan 0.000 0.426 180 A N 5.367 128.160 122.820 -0.046 0.000 2.289 180 A HA 0.732 5.043 4.320 -0.015 0.000 0.298 180 A C -0.526 176.991 177.584 -0.112 0.000 1.208 180 A CA -0.347 51.646 52.037 -0.072 0.000 0.845 180 A CB 0.937 19.887 19.000 -0.083 0.000 1.125 180 A HN 1.079 nan 8.150 nan 0.000 0.517 181 V N 3.714 123.578 119.914 -0.083 0.000 2.432 181 V HA 0.324 4.435 4.120 -0.015 0.000 0.275 181 V C -0.096 175.922 176.094 -0.127 0.000 1.043 181 V CA -0.300 61.961 62.300 -0.065 0.000 0.925 181 V CB 1.246 33.067 31.823 -0.003 0.000 0.985 181 V HN 0.585 nan 8.190 nan 0.000 0.466 182 V N 4.268 124.040 119.914 -0.237 0.000 2.378 182 V HA 0.625 4.736 4.120 -0.015 0.000 0.288 182 V C 0.702 176.774 176.094 -0.037 0.000 1.016 182 V CA -0.430 61.722 62.300 -0.246 0.000 0.840 182 V CB 1.624 33.059 31.823 -0.645 0.000 0.994 182 V HN 0.947 nan 8.190 nan 0.000 0.431 183 G N 3.707 112.535 108.800 0.048 0.000 2.338 183 G HA2 0.546 4.497 3.960 -0.015 0.000 0.298 183 G HA3 0.546 4.497 3.960 -0.015 0.000 0.298 183 G C -0.730 174.260 174.900 0.149 0.000 1.140 183 G CA -0.298 44.878 45.100 0.126 0.000 0.860 183 G HN 0.538 nan 8.290 nan 0.000 0.470 184 V N 4.837 124.862 119.914 0.185 0.000 2.398 184 V HA 0.294 4.405 4.120 -0.015 0.000 0.286 184 V C -1.955 174.223 176.094 0.141 0.000 1.026 184 V CA -1.688 60.715 62.300 0.171 0.000 0.868 184 V CB 2.000 33.940 31.823 0.195 0.000 0.982 184 V HN 0.581 nan 8.190 nan 0.000 0.443 185 P HA 0.055 nan 4.420 nan 0.000 0.265 185 P C 0.087 177.440 177.300 0.087 0.000 1.187 185 P CA 0.191 63.349 63.100 0.095 0.000 0.766 185 P CB 0.160 31.905 31.700 0.074 0.000 0.820 186 T N 2.545 117.147 114.554 0.081 0.000 2.867 186 T HA 0.096 4.437 4.350 -0.015 0.000 0.297 186 T C 0.441 175.170 174.700 0.050 0.000 0.989 186 T CA -0.127 62.015 62.100 0.069 0.000 1.159 186 T CB -0.078 68.827 68.868 0.062 0.000 0.928 186 T HN 0.050 nan 8.240 nan 0.000 0.538 187 V N 5.880 125.821 119.914 0.045 0.000 2.614 187 V HA 0.332 4.443 4.120 -0.015 0.000 0.291 187 V C 0.680 176.779 176.094 0.008 0.000 1.049 187 V CA -0.143 62.175 62.300 0.031 0.000 1.038 187 V CB 0.667 32.513 31.823 0.040 0.000 0.980 187 V HN 0.739 nan 8.190 nan 0.000 0.481 188 R N 2.532 123.036 120.500 0.006 0.000 2.750 188 R HA 0.470 4.801 4.340 -0.015 0.000 0.281 188 R C -0.645 175.649 176.300 -0.009 0.000 0.972 188 R CA -0.964 55.133 56.100 -0.005 0.000 0.912 188 R CB 1.998 32.300 30.300 0.003 0.000 1.187 188 R HN 0.630 nan 8.270 nan 0.000 0.464 189 E N 0.711 120.901 120.200 -0.018 0.000 2.416 189 E HA 0.011 4.352 4.350 -0.015 0.000 0.254 189 E C 0.895 177.490 176.600 -0.007 0.000 1.241 189 E CA 0.213 56.604 56.400 -0.015 0.000 0.969 189 E CB 0.592 30.280 29.700 -0.021 0.000 0.999 189 E HN 0.764 nan 8.360 nan 0.000 0.481 190 A N 1.383 124.199 122.820 -0.006 0.000 2.019 190 A HA -0.201 4.110 4.320 -0.015 0.000 0.219 190 A C 1.275 178.857 177.584 -0.003 0.000 1.164 190 A CA 2.006 54.041 52.037 -0.003 0.000 0.644 190 A CB -0.389 18.610 19.000 -0.003 0.000 0.805 190 A HN 0.565 nan 8.150 nan 0.000 0.449 191 D N -2.930 117.466 120.400 -0.006 0.000 2.339 191 D HA 0.310 4.941 4.640 -0.015 0.000 0.217 191 D C 1.131 177.428 176.300 -0.004 0.000 1.050 191 D CA 0.974 54.971 54.000 -0.006 0.000 0.856 191 D CB -0.260 40.535 40.800 -0.007 0.000 0.922 191 D HN 0.715 nan 8.370 nan 0.000 0.518 192 G N -0.023 108.775 108.800 -0.003 0.000 2.218 192 G HA2 -0.235 3.716 3.960 -0.015 0.000 0.216 192 G HA3 -0.235 3.716 3.960 -0.015 0.000 0.216 192 G C -0.049 174.849 174.900 -0.004 0.000 0.994 192 G CA -0.086 45.014 45.100 -0.001 0.000 0.637 192 G HN 0.419 nan 8.290 nan 0.000 0.505 193 L N 2.499 123.716 121.223 -0.010 0.000 2.513 193 L HA 0.646 4.977 4.340 -0.015 0.000 0.272 193 L C 1.090 177.948 176.870 -0.021 0.000 1.187 193 L CA 0.337 55.168 54.840 -0.015 0.000 0.895 193 L CB 0.199 42.247 42.059 -0.018 0.000 1.147 193 L HN 0.989 nan 8.230 nan 0.000 0.483 194 A N 6.917 129.726 122.820 -0.018 0.000 2.511 194 A HA 0.255 4.566 4.320 -0.015 0.000 0.242 194 A C 0.502 178.049 177.584 -0.061 0.000 1.069 194 A CA -0.436 51.588 52.037 -0.022 0.000 0.763 194 A CB -0.143 18.855 19.000 -0.002 0.000 1.001 194 A HN 0.761 nan 8.150 nan 0.000 0.498 195 M N 1.842 121.384 119.600 -0.098 0.000 2.251 195 M HA 0.228 4.699 4.480 -0.015 0.000 0.343 195 M C 0.572 176.688 176.300 -0.307 0.000 1.245 195 M CA 0.934 56.090 55.300 -0.241 0.000 1.061 195 M CB 0.251 32.665 32.600 -0.309 0.000 1.723 195 M HN 0.878 nan 8.290 nan 0.000 0.449 196 S N 0.647 116.126 115.700 -0.369 0.000 2.558 196 S HA 0.303 4.764 4.470 -0.015 0.000 0.277 196 S C 0.651 175.209 174.600 -0.070 0.000 1.143 196 S CA -0.118 57.979 58.200 -0.173 0.000 0.865 196 S CB 1.009 64.197 63.200 -0.020 0.000 1.102 196 S HN 0.765 nan 8.310 nan 0.000 0.454 197 S N 3.296 119.091 115.700 0.158 0.000 2.469 197 S HA -0.044 4.417 4.470 -0.015 0.000 0.238 197 S C 1.367 176.097 174.600 0.218 0.000 0.998 197 S CA 0.579 58.914 58.200 0.226 0.000 0.957 197 S CB -0.400 62.976 63.200 0.294 0.000 0.764 197 S HN 0.740 nan 8.310 nan 0.000 0.514 198 R N 1.013 121.636 120.500 0.205 0.000 2.275 198 R HA 0.226 4.557 4.340 -0.015 0.000 0.199 198 R C 1.391 177.840 176.300 0.247 0.000 0.989 198 R CA 0.463 56.750 56.100 0.313 0.000 1.016 198 R CB -0.268 30.124 30.300 0.153 0.000 0.918 198 R HN 0.367 nan 8.270 nan 0.000 0.473 199 N N 1.719 120.475 118.700 0.093 0.000 2.166 199 N HA -0.177 4.554 4.740 -0.015 0.000 0.186 199 N C 1.654 177.171 175.510 0.011 0.000 1.019 199 N CA 1.217 54.288 53.050 0.036 0.000 0.856 199 N CB -0.196 38.282 38.487 -0.016 0.000 0.993 199 N HN 0.387 nan 8.380 nan 0.000 0.426 200 R N -0.309 120.156 120.500 -0.059 0.000 2.241 200 R HA -0.079 4.252 4.340 -0.015 0.000 0.224 200 R C 1.014 177.189 176.300 -0.209 0.000 1.101 200 R CA 0.979 56.978 56.100 -0.167 0.000 0.995 200 R CB -0.704 29.436 30.300 -0.266 0.000 0.870 200 R HN 0.271 nan 8.270 nan 0.000 0.463 201 Y N 1.573 121.872 120.300 -0.001 0.000 2.516 201 Y HA 0.148 4.689 4.550 -0.015 0.000 0.291 201 Y C 0.917 176.813 175.900 -0.006 0.000 1.131 201 Y CA 0.029 58.127 58.100 -0.003 0.000 1.281 201 Y CB 0.059 38.517 38.460 -0.003 0.000 1.013 201 Y HN -0.077 nan 8.280 nan 0.000 0.554 202 L N 2.127 123.416 121.223 0.110 0.000 2.410 202 L HA 0.090 4.421 4.340 -0.015 0.000 0.273 202 L C 0.287 177.178 176.870 0.034 0.000 1.152 202 L CA -0.655 54.223 54.840 0.063 0.000 0.855 202 L CB 0.190 42.272 42.059 0.038 0.000 1.129 202 L HN 0.210 nan 8.230 nan 0.000 0.463 203 D N 3.707 124.125 120.400 0.030 0.000 2.384 203 D HA 0.126 4.757 4.640 -0.015 0.000 0.244 203 D C -1.996 174.309 176.300 0.007 0.000 1.251 203 D CA -1.866 52.144 54.000 0.016 0.000 0.961 203 D CB 0.252 41.062 40.800 0.016 0.000 1.116 203 D HN 0.139 nan 8.370 nan 0.000 0.484 204 P HA -0.112 nan 4.420 nan 0.000 0.215 204 P C 1.205 178.505 177.300 -0.000 0.000 1.153 204 P CA 2.517 65.616 63.100 -0.001 0.000 0.853 204 P CB -0.099 31.599 31.700 -0.002 0.000 0.788 205 A N -0.444 122.376 122.820 0.001 0.000 1.902 205 A HA -0.256 4.055 4.320 -0.015 0.000 0.217 205 A C 2.244 179.828 177.584 -0.000 0.000 1.181 205 A CA 1.636 53.673 52.037 -0.000 0.000 0.623 205 A CB -1.296 17.704 19.000 0.000 0.000 0.818 205 A HN 0.191 nan 8.150 nan 0.000 0.443 206 Q N -1.272 118.530 119.800 0.003 0.000 2.079 206 Q HA -0.175 4.156 4.340 -0.015 0.000 0.200 206 Q C 2.346 178.347 176.000 0.002 0.000 0.974 206 Q CA 1.559 57.364 55.803 0.003 0.000 0.840 206 Q CB -0.165 28.580 28.738 0.010 0.000 0.898 206 Q HN 0.554 nan 8.270 nan 0.000 0.430 207 R N 1.041 121.542 120.500 0.003 0.000 2.096 207 R HA -0.101 4.230 4.340 -0.015 0.000 0.235 207 R C 1.917 178.215 176.300 -0.004 0.000 1.127 207 R CA 1.643 57.742 56.100 -0.000 0.000 0.968 207 R CB -0.673 29.626 30.300 -0.002 0.000 0.861 207 R HN 0.246 nan 8.270 nan 0.000 0.440 208 A N 0.205 123.023 122.820 -0.004 0.000 1.902 208 A HA 0.002 4.313 4.320 -0.015 0.000 0.217 208 A C 2.372 179.952 177.584 -0.006 0.000 1.181 208 A CA 1.691 53.725 52.037 -0.005 0.000 0.623 208 A CB -1.062 17.935 19.000 -0.005 0.000 0.818 208 A HN 0.478 nan 8.150 nan 0.000 0.443 209 A N -0.204 122.612 122.820 -0.006 0.000 1.969 209 A HA 0.207 4.518 4.320 -0.015 0.000 0.218 209 A C 2.406 179.984 177.584 -0.010 0.000 1.169 209 A CA 1.786 53.818 52.037 -0.008 0.000 0.635 209 A CB -0.874 18.121 19.000 -0.008 0.000 0.810 209 A HN 1.077 nan 8.150 nan 0.000 0.445 210 A N -0.606 122.209 122.820 -0.009 0.000 2.070 210 A HA -0.024 4.287 4.320 -0.015 0.000 0.220 210 A C 2.181 179.758 177.584 -0.012 0.000 1.159 210 A CA 1.530 53.560 52.037 -0.011 0.000 0.656 210 A CB -0.933 18.062 19.000 -0.008 0.000 0.800 210 A HN 0.764 nan 8.150 nan 0.000 0.453 211 V N -0.199 119.710 119.914 -0.010 0.000 2.688 211 V HA -0.194 3.917 4.120 -0.015 0.000 0.256 211 V C 2.650 178.739 176.094 -0.009 0.000 1.084 211 V CA 1.979 64.274 62.300 -0.009 0.000 1.103 211 V CB -0.751 31.067 31.823 -0.008 0.000 0.688 211 V HN 0.618 nan 8.190 nan 0.000 0.480 212 A N -0.399 122.415 122.820 -0.010 0.000 1.978 212 A HA -0.173 4.138 4.320 -0.015 0.000 0.220 212 A C 2.026 179.603 177.584 -0.012 0.000 1.170 212 A CA 2.068 54.099 52.037 -0.011 0.000 0.636 212 A CB -0.505 18.488 19.000 -0.012 0.000 0.810 212 A HN 0.535 nan 8.150 nan 0.000 0.448 213 L N 0.466 121.679 121.223 -0.016 0.000 1.994 213 L HA -0.177 4.154 4.340 -0.015 0.000 0.208 213 L C 3.080 179.944 176.870 -0.010 0.000 1.071 213 L CA 2.440 57.269 54.840 -0.019 0.000 0.745 213 L CB -0.754 41.289 42.059 -0.026 0.000 0.892 213 L HN 0.562 nan 8.230 nan 0.000 0.431 214 S N -0.829 114.868 115.700 -0.006 0.000 2.383 214 S HA -0.111 4.350 4.470 -0.015 0.000 0.227 214 S C 2.130 176.735 174.600 0.007 0.000 1.026 214 S CA 0.724 58.925 58.200 0.002 0.000 0.981 214 S CB -0.767 62.435 63.200 0.002 0.000 0.818 214 S HN 0.308 nan 8.310 nan 0.000 0.472 215 A N 2.055 124.877 122.820 0.003 0.000 1.933 215 A HA 0.330 4.641 4.320 -0.015 0.000 0.218 215 A C 2.503 180.094 177.584 0.011 0.000 1.175 215 A CA 1.633 53.674 52.037 0.006 0.000 0.628 215 A CB -1.384 17.616 19.000 -0.000 0.000 0.814 215 A HN 0.837 nan 8.150 nan 0.000 0.444 216 A N -0.221 122.603 122.820 0.006 0.000 1.898 216 A HA 0.003 4.315 4.320 -0.015 0.000 0.216 216 A C 2.160 179.753 177.584 0.014 0.000 1.181 216 A CA 1.423 53.465 52.037 0.007 0.000 0.620 216 A CB -0.536 18.463 19.000 -0.001 0.000 0.819 216 A HN 0.465 nan 8.150 nan 0.000 0.442 217 L N -0.158 121.072 121.223 0.011 0.000 2.027 217 L HA -0.151 4.180 4.340 -0.015 0.000 0.206 217 L C 3.062 179.949 176.870 0.028 0.000 1.074 217 L CA 1.842 56.688 54.840 0.010 0.000 0.745 217 L CB -0.994 41.065 42.059 0.000 0.000 0.898 217 L HN 0.649 nan 8.230 nan 0.000 0.433 218 T N -2.388 112.196 114.554 0.051 0.000 2.821 218 T HA -0.109 4.232 4.350 -0.015 0.000 0.267 218 T C 1.978 176.786 174.700 0.180 0.000 1.046 218 T CA 0.902 63.072 62.100 0.117 0.000 1.139 218 T CB -0.391 68.541 68.868 0.108 0.000 0.871 218 T HN 0.287 nan 8.240 nan 0.000 0.454 219 A N 2.252 125.129 122.820 0.096 0.000 1.883 219 A HA 0.207 4.518 4.320 -0.015 0.000 0.217 219 A C 2.887 180.524 177.584 0.088 0.000 1.186 219 A CA 2.296 54.384 52.037 0.084 0.000 0.624 219 A CB -1.551 17.472 19.000 0.038 0.000 0.822 219 A HN 0.809 nan 8.150 nan 0.000 0.444 220 A N -0.252 122.598 122.820 0.050 0.000 1.908 220 A HA 0.117 4.429 4.320 -0.015 0.000 0.218 220 A C 2.521 180.108 177.584 0.005 0.000 1.181 220 A CA 2.295 54.347 52.037 0.024 0.000 0.627 220 A CB -1.081 17.923 19.000 0.008 0.000 0.818 220 A HN 1.166 nan 8.150 nan 0.000 0.445 221 A N -0.933 121.880 122.820 -0.013 0.000 1.933 221 A HA -0.172 4.139 4.320 -0.015 0.000 0.218 221 A C 1.936 179.391 177.584 -0.215 0.000 1.175 221 A CA 1.992 53.954 52.037 -0.125 0.000 0.628 221 A CB -0.785 18.108 19.000 -0.179 0.000 0.814 221 A HN 0.706 nan 8.150 nan 0.000 0.444 222 H N -1.030 118.036 119.070 -0.007 0.000 2.448 222 H HA 0.307 4.854 4.556 -0.015 0.000 0.292 222 H C 2.312 177.637 175.328 -0.004 0.000 1.035 222 H CA 0.920 56.965 56.048 -0.005 0.000 1.349 222 H CB -0.053 29.707 29.762 -0.004 0.000 1.425 222 H HN 0.498 nan 8.280 nan 0.000 0.539 223 A N 0.975 123.849 122.820 0.090 0.000 2.070 223 A HA -0.044 4.267 4.320 -0.015 0.000 0.220 223 A C 2.384 179.980 177.584 0.019 0.000 1.159 223 A CA 1.143 53.208 52.037 0.047 0.000 0.656 223 A CB -0.823 18.198 19.000 0.035 0.000 0.800 223 A HN 0.457 nan 8.150 nan 0.000 0.453 224 A N 0.058 122.877 122.820 -0.002 0.000 2.125 224 A HA -0.073 4.238 4.320 -0.015 0.000 0.219 224 A C 2.289 179.865 177.584 -0.013 0.000 1.156 224 A CA 2.112 54.139 52.037 -0.017 0.000 0.671 224 A CB -1.318 17.658 19.000 -0.040 0.000 0.794 224 A HN 0.790 nan 8.150 nan 0.000 0.459 225 T N -2.552 111.999 114.554 -0.006 0.000 2.849 225 T HA 0.047 4.388 4.350 -0.015 0.000 0.270 225 T C 1.529 176.230 174.700 0.002 0.000 1.066 225 T CA 1.413 63.513 62.100 -0.001 0.000 1.130 225 T CB -0.359 68.514 68.868 0.009 0.000 0.864 225 T HN 0.602 nan 8.240 nan 0.000 0.481 226 A N 0.778 123.601 122.820 0.005 0.000 2.275 226 A HA 0.661 4.972 4.320 -0.015 0.000 0.212 226 A C 1.263 178.849 177.584 0.002 0.000 1.201 226 A CA 0.281 52.321 52.037 0.005 0.000 0.843 226 A CB -0.700 18.305 19.000 0.008 0.000 0.873 226 A HN 1.379 nan 8.150 nan 0.000 0.492 227 G N -2.722 106.078 108.800 -0.001 0.000 2.479 227 G HA2 0.321 4.272 3.960 -0.015 0.000 0.686 227 G HA3 0.321 4.272 3.960 -0.015 0.000 0.686 227 G C 0.712 175.610 174.900 -0.004 0.000 1.295 227 G CA -0.222 44.876 45.100 -0.003 0.000 0.922 227 G HN 1.164 nan 8.290 nan 0.000 0.582 228 A N -0.749 122.069 122.820 -0.004 0.000 1.902 228 A HA 0.002 4.313 4.320 -0.015 0.000 0.217 228 A C 2.305 179.888 177.584 -0.001 0.000 1.181 228 A CA 2.770 54.804 52.037 -0.005 0.000 0.623 228 A CB -0.514 18.483 19.000 -0.005 0.000 0.818 228 A HN 1.226 nan 8.150 nan 0.000 0.443 229 Q N -0.212 119.589 119.800 0.001 0.000 2.084 229 Q HA -0.029 4.302 4.340 -0.015 0.000 0.202 229 Q C 2.105 178.107 176.000 0.004 0.000 0.978 229 Q CA 2.120 57.924 55.803 0.003 0.000 0.844 229 Q CB -0.634 28.106 28.738 0.003 0.000 0.898 229 Q HN 0.564 nan 8.270 nan 0.000 0.426 230 A N 0.253 123.076 122.820 0.004 0.000 1.908 230 A HA -0.128 4.183 4.320 -0.015 0.000 0.218 230 A C 2.277 179.866 177.584 0.008 0.000 1.181 230 A CA 2.048 54.089 52.037 0.006 0.000 0.627 230 A CB -1.232 17.772 19.000 0.007 0.000 0.818 230 A HN 0.510 nan 8.150 nan 0.000 0.445 231 A N -0.349 122.474 122.820 0.005 0.000 1.858 231 A HA -0.069 4.242 4.320 -0.015 0.000 0.216 231 A C 2.203 179.791 177.584 0.006 0.000 1.190 231 A CA 1.579 53.619 52.037 0.004 0.000 0.617 231 A CB -0.677 18.320 19.000 -0.005 0.000 0.827 231 A HN 0.469 nan 8.150 nan 0.000 0.443 232 L N -0.527 120.699 121.223 0.006 0.000 2.046 232 L HA -0.206 4.125 4.340 -0.015 0.000 0.208 232 L C 2.107 178.983 176.870 0.010 0.000 1.077 232 L CA 1.549 56.395 54.840 0.009 0.000 0.747 232 L CB -0.572 41.493 42.059 0.010 0.000 0.896 232 L HN 0.318 nan 8.230 nan 0.000 0.432 233 D N -0.144 120.261 120.400 0.009 0.000 2.144 233 D HA -0.126 4.505 4.640 -0.015 0.000 0.200 233 D C 2.219 178.525 176.300 0.009 0.000 0.978 233 D CA 1.361 55.366 54.000 0.008 0.000 0.833 233 D CB -0.077 40.728 40.800 0.007 0.000 0.961 233 D HN 0.309 nan 8.370 nan 0.000 0.470 234 A N 1.087 123.913 122.820 0.010 0.000 1.877 234 A HA -0.054 4.257 4.320 -0.015 0.000 0.216 234 A C 2.316 179.907 177.584 0.011 0.000 1.186 234 A CA 2.267 54.312 52.037 0.012 0.000 0.620 234 A CB -0.814 18.197 19.000 0.018 0.000 0.822 234 A HN 0.230 nan 8.150 nan 0.000 0.443 235 A N -0.304 122.522 122.820 0.011 0.000 1.877 235 A HA -0.173 4.138 4.320 -0.015 0.000 0.216 235 A C 2.189 179.776 177.584 0.005 0.000 1.186 235 A CA 2.221 54.263 52.037 0.009 0.000 0.620 235 A CB -0.470 18.536 19.000 0.009 0.000 0.822 235 A HN 0.447 nan 8.150 nan 0.000 0.443 236 R N 0.254 120.758 120.500 0.007 0.000 2.091 236 R HA -0.053 4.279 4.340 -0.015 0.000 0.238 236 R C 2.126 178.427 176.300 0.002 0.000 1.136 236 R CA 1.942 58.045 56.100 0.005 0.000 0.959 236 R CB -0.969 29.335 30.300 0.007 0.000 0.856 236 R HN 0.411 nan 8.270 nan 0.000 0.437 237 A N -0.403 122.419 122.820 0.003 0.000 1.908 237 A HA -0.109 4.202 4.320 -0.015 0.000 0.218 237 A C 2.324 179.908 177.584 0.000 0.000 1.181 237 A CA 1.828 53.866 52.037 0.002 0.000 0.627 237 A CB -0.687 18.315 19.000 0.003 0.000 0.818 237 A HN 0.186 nan 8.150 nan 0.000 0.445 238 V N 0.072 119.987 119.914 0.001 0.000 2.307 238 V HA -0.237 3.874 4.120 -0.015 0.000 0.245 238 V C 2.552 178.644 176.094 -0.005 0.000 1.045 238 V CA 1.887 64.186 62.300 -0.001 0.000 1.024 238 V CB -0.810 31.014 31.823 0.000 0.000 0.651 238 V HN 0.569 nan 8.190 nan 0.000 0.449 239 L N -0.169 121.050 121.223 -0.006 0.000 2.083 239 L HA -0.195 4.136 4.340 -0.015 0.000 0.209 239 L C 2.259 179.124 176.870 -0.009 0.000 1.083 239 L CA 1.493 56.326 54.840 -0.011 0.000 0.752 239 L CB -0.763 41.287 42.059 -0.014 0.000 0.899 239 L HN 0.314 nan 8.230 nan 0.000 0.433 240 D N 0.203 120.600 120.400 -0.006 0.000 2.309 240 D HA -0.102 4.529 4.640 -0.015 0.000 0.212 240 D C 2.000 178.297 176.300 -0.005 0.000 0.968 240 D CA 1.199 55.196 54.000 -0.005 0.000 0.882 240 D CB 0.127 40.926 40.800 -0.002 0.000 0.918 240 D HN 0.320 nan 8.370 nan 0.000 0.503 241 A N -0.124 122.693 122.820 -0.005 0.000 2.238 241 A HA 0.419 4.730 4.320 -0.015 0.000 0.208 241 A C 1.065 178.646 177.584 -0.006 0.000 1.177 241 A CA 0.332 52.366 52.037 -0.005 0.000 0.804 241 A CB 0.098 19.096 19.000 -0.004 0.000 0.823 241 A HN 0.141 nan 8.150 nan 0.000 0.482 242 A N 1.418 124.233 122.820 -0.007 0.000 2.292 242 A HA 0.659 4.970 4.320 -0.015 0.000 0.319 242 A C -2.588 174.990 177.584 -0.009 0.000 1.206 242 A CA -1.624 50.408 52.037 -0.009 0.000 0.835 242 A CB 0.492 19.485 19.000 -0.011 0.000 1.164 242 A HN 0.222 nan 8.150 nan 0.000 0.505 243 P HA 0.429 nan 4.420 nan 0.000 0.286 243 P C 0.645 177.940 177.300 -0.008 0.000 1.261 243 P CA 0.754 63.849 63.100 -0.007 0.000 0.821 243 P CB 1.265 32.962 31.700 -0.006 0.000 1.013 244 G N 0.935 109.730 108.800 -0.009 0.000 2.225 244 G HA2 -0.178 3.773 3.960 -0.015 0.000 0.267 244 G HA3 -0.178 3.773 3.960 -0.015 0.000 0.267 244 G C -0.173 174.719 174.900 -0.014 0.000 1.024 244 G CA 0.020 45.114 45.100 -0.010 0.000 0.784 244 G HN 0.520 nan 8.290 nan 0.000 0.507 245 V N 0.628 120.532 119.914 -0.017 0.000 2.293 245 V HA 0.695 4.806 4.120 -0.015 0.000 0.275 245 V C 0.648 176.726 176.094 -0.027 0.000 1.021 245 V CA -0.313 61.973 62.300 -0.024 0.000 0.815 245 V CB 1.269 33.077 31.823 -0.024 0.000 1.025 245 V HN 1.010 nan 8.190 nan 0.000 0.448 246 A N 5.505 128.306 122.820 -0.031 0.000 2.391 246 A HA 0.609 4.920 4.320 -0.015 0.000 0.316 246 A C -0.082 177.474 177.584 -0.046 0.000 1.381 246 A CA -0.311 51.708 52.037 -0.031 0.000 0.998 246 A CB 0.280 19.264 19.000 -0.026 0.000 1.147 246 A HN 0.605 nan 8.150 nan 0.000 0.545 247 V N 3.820 123.707 119.914 -0.045 0.000 2.470 247 V HA 0.038 4.149 4.120 -0.015 0.000 0.276 247 V C 0.618 176.674 176.094 -0.063 0.000 1.040 247 V CA 0.139 62.398 62.300 -0.069 0.000 1.008 247 V CB 0.738 32.531 31.823 -0.050 0.000 0.990 247 V HN 0.913 nan 8.190 nan 0.000 0.477 248 D N 3.044 123.373 120.400 -0.119 0.000 2.162 248 D HA 0.068 4.699 4.640 -0.015 0.000 0.205 248 D C 0.064 176.393 176.300 0.050 0.000 0.964 248 D CA 1.530 55.498 54.000 -0.053 0.000 0.847 248 D CB 0.255 41.013 40.800 -0.069 0.000 0.988 248 D HN 0.731 nan 8.370 nan 0.000 0.480 249 Y N -1.687 118.619 120.300 0.011 0.000 2.624 249 Y HA 0.581 5.123 4.550 -0.015 0.000 0.334 249 Y C -1.761 174.146 175.900 0.011 0.000 1.155 249 Y CA -1.679 56.428 58.100 0.013 0.000 1.046 249 Y CB 1.069 39.541 38.460 0.019 0.000 1.316 249 Y HN -0.233 nan 8.280 nan 0.000 0.457 250 L N 2.364 123.725 121.223 0.230 0.000 2.504 250 L HA 0.617 4.948 4.340 -0.015 0.000 0.265 250 L C -1.662 175.301 176.870 0.155 0.000 0.975 250 L CA -0.276 54.657 54.840 0.155 0.000 0.864 250 L CB 1.648 43.742 42.059 0.058 0.000 1.212 250 L HN 0.835 nan 8.230 nan 0.000 0.416 251 E N 4.320 124.624 120.200 0.172 0.000 2.272 251 E HA 0.438 4.779 4.350 -0.015 0.000 0.269 251 E C -1.660 174.968 176.600 0.048 0.000 0.877 251 E CA -1.057 55.394 56.400 0.085 0.000 0.755 251 E CB 3.076 32.800 29.700 0.041 0.000 1.192 251 E HN 0.438 nan 8.360 nan 0.000 0.422 252 L N 3.406 124.642 121.223 0.021 0.000 2.272 252 L HA 0.426 4.757 4.340 -0.015 0.000 0.289 252 L C -0.775 176.093 176.870 -0.004 0.000 1.032 252 L CA -0.049 54.792 54.840 0.002 0.000 0.810 252 L CB 0.355 42.413 42.059 -0.001 0.000 1.205 252 L HN 0.444 nan 8.230 nan 0.000 0.422 253 R N 2.088 122.583 120.500 -0.009 0.000 2.905 253 R HA 0.433 4.764 4.340 -0.015 0.000 0.260 253 R C -1.020 175.278 176.300 -0.002 0.000 1.086 253 R CA -0.852 55.245 56.100 -0.005 0.000 0.978 253 R CB 1.172 31.474 30.300 0.003 0.000 1.215 253 R HN 0.778 nan 8.270 nan 0.000 0.480 254 D N -0.213 120.190 120.400 0.005 0.000 2.384 254 D HA 0.001 4.632 4.640 -0.015 0.000 0.244 254 D C 1.487 177.812 176.300 0.041 0.000 1.251 254 D CA -0.359 53.648 54.000 0.011 0.000 0.961 254 D CB 0.423 41.226 40.800 0.005 0.000 1.116 254 D HN 0.587 nan 8.370 nan 0.000 0.484 255 I N -3.438 117.163 120.570 0.052 0.000 2.614 255 I HA 0.111 4.272 4.170 -0.015 0.000 0.258 255 I C 1.511 177.728 176.117 0.166 0.000 1.189 255 I CA 1.137 62.512 61.300 0.125 0.000 1.462 255 I CB -0.505 37.557 38.000 0.103 0.000 1.092 255 I HN 0.368 nan 8.210 nan 0.000 0.442 256 G N 0.851 109.691 108.800 0.066 0.000 3.189 256 G HA2 0.351 4.302 3.960 -0.015 0.000 0.225 256 G HA3 0.351 4.302 3.960 -0.015 0.000 0.225 256 G C 0.986 175.884 174.900 -0.002 0.000 1.159 256 G CA -0.175 44.930 45.100 0.008 0.000 0.763 256 G HN 0.488 nan 8.290 nan 0.000 0.549 257 L N -1.614 119.637 121.223 0.046 0.000 4.759 257 L HA -0.174 4.157 4.340 -0.015 0.000 0.419 257 L C 1.621 178.482 176.870 -0.015 0.000 1.093 257 L CA -0.031 54.823 54.840 0.023 0.000 1.037 257 L CB -1.929 40.134 42.059 0.007 0.000 2.095 257 L HN 0.351 nan 8.230 nan 0.000 0.739 258 G N 0.001 108.792 108.800 -0.015 0.000 2.570 258 G HA2 0.456 4.407 3.960 -0.015 0.000 0.276 258 G HA3 0.456 4.407 3.960 -0.015 0.000 0.276 258 G C -2.393 172.499 174.900 -0.014 0.000 1.346 258 G CA -0.678 44.410 45.100 -0.020 0.000 1.034 258 G HN 0.012 nan 8.290 nan 0.000 0.512 259 P HA 0.141 nan 4.420 nan 0.000 0.268 259 P C -0.052 177.243 177.300 -0.009 0.000 1.205 259 P CA -0.316 62.776 63.100 -0.012 0.000 0.771 259 P CB 0.580 32.273 31.700 -0.012 0.000 0.858 260 M N 6.210 125.805 119.600 -0.008 0.000 2.269 260 M HA 0.174 4.645 4.480 -0.015 0.000 0.350 260 M C -2.057 174.239 176.300 -0.007 0.000 1.429 260 M CA -1.589 53.706 55.300 -0.007 0.000 1.063 260 M CB -0.537 32.059 32.600 -0.008 0.000 1.841 260 M HN 0.218 nan 8.290 nan 0.000 0.455 261 P HA 0.157 nan 4.420 nan 0.000 0.273 261 P C 0.850 178.146 177.300 -0.007 0.000 1.250 261 P CA -0.181 62.915 63.100 -0.007 0.000 0.793 261 P CB 0.247 31.943 31.700 -0.006 0.000 1.011 262 L N 0.465 121.685 121.223 -0.006 0.000 2.012 262 L HA -0.137 4.194 4.340 -0.015 0.000 0.210 262 L C 1.337 178.203 176.870 -0.006 0.000 1.073 262 L CA 2.295 57.131 54.840 -0.005 0.000 0.748 262 L CB -1.829 40.228 42.059 -0.004 0.000 0.891 262 L HN 0.750 nan 8.230 nan 0.000 0.431 263 N N -2.624 116.072 118.700 -0.007 0.000 2.697 263 N HA 0.630 5.361 4.740 -0.015 0.000 0.272 263 N C 0.157 175.662 175.510 -0.009 0.000 1.381 263 N CA 0.058 53.103 53.050 -0.008 0.000 0.797 263 N CB 2.042 40.525 38.487 -0.007 0.000 1.523 263 N HN 1.130 nan 8.380 nan 0.000 0.518 264 G N -0.034 108.759 108.800 -0.010 0.000 2.396 264 G HA2 -0.111 3.840 3.960 -0.015 0.000 0.254 264 G HA3 -0.111 3.840 3.960 -0.015 0.000 0.254 264 G C -1.356 173.536 174.900 -0.014 0.000 1.248 264 G CA -0.591 44.502 45.100 -0.010 0.000 1.033 264 G HN 0.654 nan 8.290 nan 0.000 0.502 265 S N 0.024 115.717 115.700 -0.012 0.000 2.562 265 S HA 0.759 5.220 4.470 -0.015 0.000 0.275 265 S C 0.715 175.306 174.600 -0.016 0.000 1.281 265 S CA 0.475 58.665 58.200 -0.016 0.000 1.045 265 S CB 1.275 64.469 63.200 -0.009 0.000 0.962 265 S HN 1.793 nan 8.310 nan 0.000 0.503 266 G N 0.940 109.722 108.800 -0.030 0.000 2.827 266 G HA2 0.718 4.669 3.960 -0.015 0.000 0.296 266 G HA3 0.718 4.669 3.960 -0.015 0.000 0.296 266 G C -1.613 173.243 174.900 -0.073 0.000 1.362 266 G CA -0.797 44.282 45.100 -0.035 0.000 0.809 266 G HN 0.516 nan 8.290 nan 0.000 0.522 267 R N -1.036 119.410 120.500 -0.090 0.000 2.574 267 R HA 0.621 4.952 4.340 -0.015 0.000 0.288 267 R C -1.765 174.468 176.300 -0.112 0.000 1.004 267 R CA -0.643 55.349 56.100 -0.180 0.000 0.895 267 R CB 1.660 31.749 30.300 -0.350 0.000 1.191 267 R HN 0.511 nan 8.270 nan 0.000 0.444 268 L N 5.233 126.394 121.223 -0.104 0.000 2.272 268 L HA 0.601 4.932 4.340 -0.015 0.000 0.289 268 L C -1.696 175.162 176.870 -0.021 0.000 1.032 268 L CA -0.329 54.487 54.840 -0.041 0.000 0.810 268 L CB 1.143 43.185 42.059 -0.029 0.000 1.205 268 L HN 0.604 nan 8.230 nan 0.000 0.422 269 L N 5.841 127.097 121.223 0.055 0.000 2.346 269 L HA 0.786 5.117 4.340 -0.015 0.000 0.274 269 L C -0.533 176.459 176.870 0.202 0.000 1.007 269 L CA -0.583 54.344 54.840 0.145 0.000 0.818 269 L CB 1.936 44.138 42.059 0.237 0.000 1.284 269 L HN 0.411 nan 8.230 nan 0.000 0.424 270 V N 1.483 121.452 119.914 0.093 0.000 2.925 270 V HA 0.980 5.091 4.120 -0.015 0.000 0.311 270 V C -1.268 174.626 176.094 -0.334 0.000 1.104 270 V CA -0.223 62.014 62.300 -0.104 0.000 0.954 270 V CB 2.034 33.816 31.823 -0.069 0.000 1.022 270 V HN 0.930 nan 8.190 nan 0.000 0.427 271 A N 4.365 126.760 122.820 -0.708 0.000 2.449 271 A HA 1.065 5.376 4.320 -0.015 0.000 0.302 271 A C -0.641 176.718 177.584 -0.375 0.000 1.048 271 A CA -0.035 51.669 52.037 -0.555 0.000 0.708 271 A CB 1.939 20.468 19.000 -0.786 0.000 1.274 271 A HN 2.240 nan 8.150 nan 0.000 0.410 272 A N 1.383 124.079 122.820 -0.207 0.000 2.606 272 A HA 0.834 5.146 4.320 -0.015 0.000 0.293 272 A C -0.842 176.688 177.584 -0.090 0.000 1.082 272 A CA -0.726 51.230 52.037 -0.135 0.000 0.685 272 A CB 1.286 20.225 19.000 -0.101 0.000 1.284 272 A HN 0.797 nan 8.150 nan 0.000 0.408 273 R N 0.195 120.654 120.500 -0.067 0.000 2.338 273 R HA 0.599 4.930 4.340 -0.015 0.000 0.317 273 R C -1.683 174.596 176.300 -0.036 0.000 0.968 273 R CA -0.564 55.506 56.100 -0.049 0.000 0.849 273 R CB 1.339 31.613 30.300 -0.044 0.000 1.128 273 R HN 0.432 nan 8.270 nan 0.000 0.448 274 L N 3.058 124.264 121.223 -0.028 0.000 2.318 274 L HA 0.384 4.715 4.340 -0.015 0.000 0.277 274 L C 1.003 177.866 176.870 -0.013 0.000 1.008 274 L CA 0.296 55.126 54.840 -0.017 0.000 0.846 274 L CB 1.408 43.460 42.059 -0.011 0.000 1.220 274 L HN 0.960 nan 8.230 nan 0.000 0.423 275 G N 2.649 111.442 108.800 -0.013 0.000 2.602 275 G HA2 -0.407 3.544 3.960 -0.015 0.000 0.310 275 G HA3 -0.407 3.544 3.960 -0.015 0.000 0.310 275 G C 0.787 175.674 174.900 -0.023 0.000 1.183 275 G CA 0.689 45.782 45.100 -0.012 0.000 0.979 275 G HN 0.702 nan 8.290 nan 0.000 0.545 276 T N -1.975 112.561 114.554 -0.029 0.000 3.069 276 T HA 0.483 4.824 4.350 -0.015 0.000 0.252 276 T C 0.739 175.399 174.700 -0.067 0.000 1.053 276 T CA 1.317 63.387 62.100 -0.049 0.000 0.964 276 T CB 0.292 69.124 68.868 -0.060 0.000 1.005 276 T HN 0.733 nan 8.240 nan 0.000 0.532 277 T N 2.932 117.457 114.554 -0.049 0.000 2.749 277 T HA 0.422 4.763 4.350 -0.015 0.000 0.287 277 T C -0.336 174.339 174.700 -0.041 0.000 0.970 277 T CA -0.689 61.382 62.100 -0.050 0.000 0.980 277 T CB 1.542 70.409 68.868 -0.002 0.000 0.924 277 T HN 0.274 nan 8.240 nan 0.000 0.456 278 R N 4.126 124.595 120.500 -0.052 0.000 2.265 278 R HA 0.566 4.897 4.340 -0.015 0.000 0.319 278 R C -1.087 175.191 176.300 -0.037 0.000 1.006 278 R CA -0.520 55.550 56.100 -0.051 0.000 0.880 278 R CB 0.402 30.666 30.300 -0.061 0.000 1.077 278 R HN 0.579 nan 8.270 nan 0.000 0.454 279 L N 5.822 127.019 121.223 -0.044 0.000 2.354 279 L HA 0.577 4.908 4.340 -0.015 0.000 0.269 279 L C -0.656 176.186 176.870 -0.047 0.000 1.005 279 L CA -1.031 53.791 54.840 -0.031 0.000 0.819 279 L CB 1.952 43.995 42.059 -0.026 0.000 1.311 279 L HN 0.491 nan 8.230 nan 0.000 0.423 280 L N 1.221 122.435 121.223 -0.016 0.000 2.354 280 L HA 0.734 5.065 4.340 -0.015 0.000 0.264 280 L C -1.262 175.618 176.870 0.016 0.000 1.008 280 L CA -0.633 54.204 54.840 -0.004 0.000 0.819 280 L CB 2.304 44.400 42.059 0.060 0.000 1.339 280 L HN 0.507 nan 8.230 nan 0.000 0.420 281 D N 0.491 120.904 120.400 0.020 0.000 2.639 281 D HA 0.482 5.113 4.640 -0.015 0.000 0.271 281 D C -1.861 174.461 176.300 0.036 0.000 1.254 281 D CA -0.295 53.723 54.000 0.029 0.000 0.810 281 D CB 2.720 43.523 40.800 0.006 0.000 1.351 281 D HN 0.746 nan 8.370 nan 0.000 0.427 282 N N -0.023 118.688 118.700 0.017 0.000 2.961 282 N HA 0.624 5.355 4.740 -0.015 0.000 0.245 282 N C -1.825 173.643 175.510 -0.070 0.000 1.404 282 N CA -0.758 52.274 53.050 -0.029 0.000 0.880 282 N CB 1.565 40.022 38.487 -0.050 0.000 1.461 282 N HN 0.403 nan 8.380 nan 0.000 0.510 283 I N -0.181 120.319 120.570 -0.116 0.000 2.827 283 I HA 0.719 4.880 4.170 -0.015 0.000 0.298 283 I C -0.866 175.159 176.117 -0.153 0.000 1.235 283 I CA -1.088 60.147 61.300 -0.108 0.000 1.021 283 I CB 2.087 40.053 38.000 -0.056 0.000 1.259 283 I HN 0.971 nan 8.210 nan 0.000 0.427 284 A N 7.190 129.931 122.820 -0.132 0.000 2.477 284 A HA 0.523 4.834 4.320 -0.015 0.000 0.246 284 A C -0.658 176.867 177.584 -0.098 0.000 1.078 284 A CA 0.197 52.163 52.037 -0.118 0.000 0.770 284 A CB -0.021 18.932 19.000 -0.078 0.000 1.011 284 A HN 0.468 nan 8.150 nan 0.000 0.494 285 I N 2.110 122.627 120.570 -0.088 0.000 2.545 285 I HA 0.367 4.528 4.170 -0.015 0.000 0.292 285 I C -0.610 175.470 176.117 -0.061 0.000 1.040 285 I CA -0.485 60.769 61.300 -0.076 0.000 1.068 285 I CB 1.921 39.884 38.000 -0.062 0.000 1.251 285 I HN 0.604 nan 8.210 nan 0.000 0.424 286 E N 5.916 126.079 120.200 -0.062 0.000 2.155 286 E HA 0.389 4.730 4.350 -0.015 0.000 0.264 286 E C -0.506 176.071 176.600 -0.039 0.000 0.886 286 E CA -0.788 55.584 56.400 -0.046 0.000 0.752 286 E CB 2.586 32.258 29.700 -0.046 0.000 1.133 286 E HN 0.287 nan 8.360 nan 0.000 0.414 287 I N 2.596 123.149 120.570 -0.028 0.000 2.347 287 I HA 0.271 4.432 4.170 -0.015 0.000 0.294 287 I C 1.144 177.251 176.117 -0.017 0.000 1.090 287 I CA 0.827 62.114 61.300 -0.021 0.000 1.314 287 I CB -0.544 37.446 38.000 -0.017 0.000 1.423 287 I HN 0.672 nan 8.210 nan 0.000 0.503 288 G N 0.000 108.790 108.800 -0.016 0.000 5.446 288 G HA2 0.000 3.951 3.960 -0.015 0.000 0.244 288 G HA3 0.000 3.951 3.960 -0.015 0.000 0.244 288 G CA 0.000 45.094 45.100 -0.011 0.000 0.502 288 G HN 0.000 nan 8.290 nan 0.000 0.925