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 1h7o_1_A DATA FIRST_RESID 1 DATA SEQUENCE MHTAEFLETE PTEISSVLAG GYNHPLLRQW QSERQLTKNM LIFPLFISDN DATA SEQUENCE PDDFTEIDSL PNINRIGVNR LKDYLKPLVA KGLRSVILFG VPLIPGTKDP DATA SEQUENCE VGTAADDPAG PVIQGIKFIR EYFPELYIIC DVCLCEYTSH GHCGVLYDDG DATA SEQUENCE TINRERSVSR LAAVAVNYAK AGAHCVAPSD MIDGRIRDIK RGLINANLAH DATA SEQUENCE KTFVLSYAAK FSGNLYGPFR DAACSAPSNG DRKCYQLPPA GRGLARRALE DATA SEQUENCE RDMSEGADGI IVKPSTFYLD IMRDASEICK DLPICAYHVS GEYAMLHAAA DATA SEQUENCE EKGVVDLKTI AFESHQGFLR AGARLIITYL APEFLDWLDE E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.351 176.300 0.086 0.000 1.140 1 M CA 0.000 55.333 55.300 0.055 0.000 0.988 1 M CB 0.000 32.627 32.600 0.044 0.000 1.302 2 H N 2.089 121.158 119.070 -0.002 0.000 2.782 2 H HA 0.653 5.214 4.556 0.009 0.000 0.285 2 H C -1.003 174.322 175.328 -0.005 0.000 1.093 2 H CA 0.981 57.025 56.048 -0.007 0.000 1.410 2 H CB 0.739 30.494 29.762 -0.012 0.000 1.439 2 H HN 0.751 nan 8.280 nan 0.000 0.469 3 T N 1.686 115.992 114.554 -0.414 0.000 2.940 3 T HA 0.711 5.066 4.350 0.009 0.000 0.288 3 T C 0.048 174.455 174.700 -0.487 0.000 1.045 3 T CA -0.781 61.107 62.100 -0.354 0.000 1.018 3 T CB 1.269 70.063 68.868 -0.124 0.000 1.151 3 T HN 0.747 nan 8.240 nan 0.000 0.529 4 A N 1.183 123.830 122.820 -0.287 0.000 2.484 4 A HA 0.353 4.678 4.320 0.009 0.000 0.268 4 A C 0.395 177.821 177.584 -0.263 0.000 1.114 4 A CA -0.351 51.496 52.037 -0.316 0.000 0.780 4 A CB -0.623 18.223 19.000 -0.256 0.000 1.061 4 A HN 0.884 nan 8.150 nan 0.000 0.505 5 E N 2.088 122.108 120.200 -0.300 0.000 2.283 5 E HA 0.505 4.861 4.350 0.009 0.000 0.278 5 E C -1.549 174.852 176.600 -0.331 0.000 1.027 5 E CA -0.273 56.031 56.400 -0.161 0.000 0.843 5 E CB 0.489 30.145 29.700 -0.072 0.000 1.062 5 E HN 0.490 nan 8.360 nan 0.000 0.401 6 F N 3.959 123.900 119.950 -0.014 0.000 2.477 6 F HA 0.336 4.868 4.527 0.008 0.000 0.335 6 F C -0.097 175.700 175.800 -0.004 0.000 1.130 6 F CA -0.760 57.235 58.000 -0.009 0.000 0.948 6 F CB 1.105 40.097 39.000 -0.012 0.000 1.154 6 F HN 0.276 nan 8.300 nan 0.000 0.439 7 L N 1.853 123.157 121.223 0.135 0.000 2.418 7 L HA 0.282 4.627 4.340 0.009 0.000 0.265 7 L C 0.387 177.312 176.870 0.091 0.000 1.143 7 L CA -0.676 54.217 54.840 0.088 0.000 0.809 7 L CB 0.957 43.045 42.059 0.049 0.000 1.124 7 L HN 0.590 nan 8.230 nan 0.000 0.456 8 E N 1.397 121.634 120.200 0.061 0.000 2.415 8 E HA 0.025 4.380 4.350 0.009 0.000 0.260 8 E C -0.477 176.145 176.600 0.036 0.000 1.016 8 E CA 0.203 56.629 56.400 0.043 0.000 0.924 8 E CB 0.691 30.409 29.700 0.030 0.000 0.961 8 E HN 0.506 nan 8.360 nan 0.000 0.459 9 T N 3.276 117.850 114.554 0.033 0.000 2.932 9 T HA 0.317 4.672 4.350 0.009 0.000 0.289 9 T C -0.456 174.255 174.700 0.018 0.000 1.039 9 T CA -0.733 61.384 62.100 0.028 0.000 1.024 9 T CB 0.933 69.821 68.868 0.034 0.000 1.090 9 T HN 0.555 nan 8.240 nan 0.000 0.496 10 E N 2.063 122.272 120.200 0.016 0.000 2.345 10 E HA 0.384 4.739 4.350 0.009 0.000 0.259 10 E C -2.123 174.483 176.600 0.010 0.000 1.117 10 E CA -1.685 54.722 56.400 0.012 0.000 0.913 10 E CB 0.359 30.066 29.700 0.012 0.000 1.057 10 E HN 0.473 nan 8.360 nan 0.000 0.432 11 P HA -0.014 nan 4.420 nan 0.000 0.268 11 P C -0.864 176.440 177.300 0.007 0.000 1.208 11 P CA 0.047 63.151 63.100 0.005 0.000 0.777 11 P CB 0.277 31.979 31.700 0.004 0.000 0.875 12 T N 2.595 117.153 114.554 0.007 0.000 2.902 12 T HA 0.047 4.402 4.350 0.009 0.000 0.301 12 T C 0.292 174.998 174.700 0.009 0.000 1.012 12 T CA 0.009 62.114 62.100 0.009 0.000 1.151 12 T CB -0.011 68.861 68.868 0.006 0.000 0.946 12 T HN 0.314 nan 8.240 nan 0.000 0.542 13 E N 2.521 122.728 120.200 0.012 0.000 2.283 13 E HA 0.200 4.556 4.350 0.009 0.000 0.278 13 E C 1.160 177.768 176.600 0.014 0.000 1.027 13 E CA -0.346 56.061 56.400 0.012 0.000 0.843 13 E CB 1.536 31.244 29.700 0.013 0.000 1.062 13 E HN 0.565 nan 8.360 nan 0.000 0.401 14 I N 1.724 122.302 120.570 0.013 0.000 2.208 14 I HA -0.339 3.836 4.170 0.009 0.000 0.245 14 I C 2.513 178.642 176.117 0.020 0.000 1.097 14 I CA 1.497 62.806 61.300 0.015 0.000 1.363 14 I CB -0.254 37.755 38.000 0.014 0.000 1.051 14 I HN 0.493 nan 8.210 nan 0.000 0.413 15 S N -0.313 115.399 115.700 0.019 0.000 2.420 15 S HA -0.202 4.273 4.470 0.009 0.000 0.237 15 S C 1.943 176.558 174.600 0.026 0.000 1.023 15 S CA 1.737 59.950 58.200 0.022 0.000 0.991 15 S CB -0.613 62.598 63.200 0.019 0.000 0.792 15 S HN 0.386 nan 8.310 nan 0.000 0.488 16 S N 0.562 116.277 115.700 0.025 0.000 2.461 16 S HA 0.187 4.662 4.470 0.009 0.000 0.228 16 S C 0.523 175.144 174.600 0.036 0.000 1.005 16 S CA 0.265 58.482 58.200 0.028 0.000 0.942 16 S CB -0.079 63.135 63.200 0.024 0.000 0.776 16 S HN 0.413 nan 8.310 nan 0.000 0.514 17 V N 3.417 123.351 119.914 0.033 0.000 2.339 17 V HA 0.232 4.358 4.120 0.009 0.000 0.261 17 V C 0.730 176.857 176.094 0.054 0.000 1.058 17 V CA 0.088 62.408 62.300 0.034 0.000 0.897 17 V CB 0.507 32.342 31.823 0.020 0.000 1.052 17 V HN 0.405 nan 8.190 nan 0.000 0.480 18 L N 3.253 124.527 121.223 0.085 0.000 2.463 18 L HA 0.149 4.494 4.340 0.009 0.000 0.219 18 L C 2.466 179.444 176.870 0.180 0.000 1.088 18 L CA 0.886 55.816 54.840 0.150 0.000 0.849 18 L CB -0.273 41.907 42.059 0.201 0.000 1.012 18 L HN 0.701 nan 8.230 nan 0.000 0.468 19 A N 0.788 123.629 122.820 0.035 0.000 2.070 19 A HA -0.095 4.230 4.320 0.009 0.000 0.220 19 A C 2.256 179.714 177.584 -0.210 0.000 1.159 19 A CA 1.523 53.412 52.037 -0.247 0.000 0.656 19 A CB -0.870 17.989 19.000 -0.234 0.000 0.800 19 A HN 0.421 nan 8.150 nan 0.000 0.453 20 G N -0.799 107.967 108.800 -0.056 0.000 2.509 20 G HA2 0.113 4.078 3.960 0.009 0.000 0.218 20 G HA3 0.113 4.078 3.960 0.009 0.000 0.218 20 G C 1.210 176.116 174.900 0.010 0.000 1.124 20 G CA 0.993 46.073 45.100 -0.035 0.000 0.776 20 G HN 0.682 nan 8.290 nan 0.000 0.547 21 G N -0.505 108.353 108.800 0.097 0.000 3.042 21 G HA2 0.272 4.237 3.960 0.009 0.000 0.212 21 G HA3 0.272 4.237 3.960 0.009 0.000 0.212 21 G C 0.468 175.515 174.900 0.246 0.000 1.166 21 G CA 0.434 45.639 45.100 0.176 0.000 0.767 21 G HN 0.689 nan 8.290 nan 0.000 0.546 22 Y N -0.919 119.383 120.300 0.004 0.000 2.712 22 Y HA 0.355 4.910 4.550 0.010 0.000 0.287 22 Y C 0.352 176.242 175.900 -0.016 0.000 0.944 22 Y CA -1.313 56.783 58.100 -0.007 0.000 1.122 22 Y CB -0.653 37.809 38.460 0.003 0.000 1.182 22 Y HN 0.070 nan 8.280 nan 0.000 0.632 23 N N -1.285 117.339 118.700 -0.127 0.000 2.236 23 N HA 0.090 4.835 4.740 0.009 0.000 0.196 23 N C -0.223 175.270 175.510 -0.027 0.000 1.114 23 N CA 0.003 52.970 53.050 -0.138 0.000 0.859 23 N CB 0.304 38.705 38.487 -0.145 0.000 0.982 23 N HN 0.563 nan 8.380 nan 0.000 0.493 24 H N -0.467 118.528 119.070 -0.125 0.000 2.851 24 H HA 0.269 4.830 4.556 0.008 0.000 0.372 24 H C -2.183 173.070 175.328 -0.124 0.000 1.158 24 H CA -1.735 54.232 56.048 -0.135 0.000 1.159 24 H CB 2.588 32.239 29.762 -0.184 0.000 1.757 24 H HN -0.269 nan 8.280 nan 0.000 0.546 25 P HA -0.192 nan 4.420 nan 0.000 0.216 25 P C 1.678 178.921 177.300 -0.096 0.000 1.157 25 P CA 0.995 63.933 63.100 -0.270 0.000 0.880 25 P CB 0.254 31.727 31.700 -0.379 0.000 0.791 26 L N -1.210 120.041 121.223 0.047 0.000 2.131 26 L HA -0.116 4.229 4.340 0.009 0.000 0.210 26 L C 2.174 178.906 176.870 -0.231 0.000 1.092 26 L CA 1.618 56.438 54.840 -0.032 0.000 0.759 26 L CB -1.202 40.814 42.059 -0.072 0.000 0.903 26 L HN -0.107 nan 8.230 nan 0.000 0.435 27 L N -0.845 120.230 121.223 -0.248 0.000 2.083 27 L HA -0.187 4.158 4.340 0.009 0.000 0.209 27 L C 2.545 179.437 176.870 0.038 0.000 1.083 27 L CA 1.163 55.874 54.840 -0.215 0.000 0.752 27 L CB -0.494 41.488 42.059 -0.128 0.000 0.899 27 L HN 0.256 nan 8.230 nan 0.000 0.433 28 R N -0.344 120.179 120.500 0.038 0.000 2.280 28 R HA -0.093 4.253 4.340 0.009 0.000 0.207 28 R C 2.078 178.424 176.300 0.077 0.000 1.043 28 R CA 0.557 56.696 56.100 0.065 0.000 1.006 28 R CB -0.056 30.269 30.300 0.041 0.000 0.885 28 R HN 0.584 nan 8.270 nan 0.000 0.467 29 Q N -0.669 119.191 119.800 0.099 0.000 2.123 29 Q HA -0.099 4.246 4.340 0.009 0.000 0.196 29 Q C 1.354 177.520 176.000 0.276 0.000 0.958 29 Q CA 0.751 56.648 55.803 0.156 0.000 0.841 29 Q CB -0.050 28.781 28.738 0.154 0.000 0.915 29 Q HN 0.345 nan 8.270 nan 0.000 0.455 30 W N 1.884 123.208 121.300 0.041 0.000 2.387 30 W HA -0.088 4.578 4.660 0.009 0.000 0.272 30 W C 1.782 178.319 176.519 0.029 0.000 1.224 30 W CA 0.632 57.998 57.345 0.034 0.000 1.210 30 W CB -0.179 29.304 29.460 0.039 0.000 1.125 30 W HN 0.198 nan 8.180 nan 0.000 0.572 31 Q N -0.171 119.781 119.800 0.255 0.000 2.403 31 Q HA 0.032 4.377 4.340 0.009 0.000 0.203 31 Q C 0.816 176.868 176.000 0.087 0.000 0.932 31 Q CA 0.457 56.347 55.803 0.145 0.000 0.945 31 Q CB -0.181 28.616 28.738 0.098 0.000 1.045 31 Q HN 0.212 nan 8.270 nan 0.000 0.511 32 S N -0.273 115.484 115.700 0.095 0.000 2.508 32 S HA 0.236 4.711 4.470 0.009 0.000 0.284 32 S C 0.587 175.216 174.600 0.048 0.000 1.192 32 S CA -0.612 57.624 58.200 0.060 0.000 1.070 32 S CB 1.491 64.728 63.200 0.063 0.000 1.004 32 S HN 0.095 nan 8.310 nan 0.000 0.493 33 E N 1.896 122.116 120.200 0.033 0.000 2.358 33 E HA 0.094 4.449 4.350 0.009 0.000 0.195 33 E C 0.776 177.389 176.600 0.022 0.000 1.010 33 E CA 0.256 56.670 56.400 0.023 0.000 0.856 33 E CB 0.108 29.819 29.700 0.018 0.000 0.795 33 E HN 0.687 nan 8.360 nan 0.000 0.504 34 R N 0.925 121.442 120.500 0.029 0.000 2.566 34 R HA 0.173 4.518 4.340 0.009 0.000 0.271 34 R C -1.449 174.873 176.300 0.037 0.000 1.071 34 R CA -0.449 55.667 56.100 0.027 0.000 0.915 34 R CB 1.258 31.571 30.300 0.021 0.000 1.228 34 R HN -0.069 nan 8.270 nan 0.000 0.449 35 Q N 2.773 122.597 119.800 0.040 0.000 2.214 35 Q HA 0.286 4.631 4.340 0.009 0.000 0.251 35 Q C -0.602 175.427 176.000 0.048 0.000 0.936 35 Q CA -1.116 54.721 55.803 0.057 0.000 0.894 35 Q CB 1.952 30.731 28.738 0.068 0.000 1.252 35 Q HN 0.421 nan 8.270 nan 0.000 0.448 36 L N 2.257 123.520 121.223 0.066 0.000 2.410 36 L HA 0.189 4.535 4.340 0.009 0.000 0.273 36 L C -0.364 176.535 176.870 0.047 0.000 1.144 36 L CA 0.857 55.718 54.840 0.034 0.000 0.863 36 L CB 0.416 42.488 42.059 0.021 0.000 1.140 36 L HN 0.803 nan 8.230 nan 0.000 0.463 37 T N 0.888 115.448 114.554 0.011 0.000 2.907 37 T HA 0.444 4.799 4.350 0.009 0.000 0.290 37 T C 0.874 175.573 174.700 -0.003 0.000 1.066 37 T CA -0.805 61.308 62.100 0.022 0.000 1.012 37 T CB 1.278 70.154 68.868 0.013 0.000 1.184 37 T HN 0.583 nan 8.240 nan 0.000 0.522 38 K N 0.600 121.007 120.400 0.010 0.000 2.097 38 K HA -0.084 4.241 4.320 0.009 0.000 0.206 38 K C 2.025 178.607 176.600 -0.030 0.000 1.049 38 K CA 1.736 58.021 56.287 -0.004 0.000 0.933 38 K CB -0.262 32.242 32.500 0.007 0.000 0.717 38 K HN 0.783 nan 8.250 nan 0.000 0.442 39 N N 0.198 118.877 118.700 -0.035 0.000 2.521 39 N HA -0.091 4.654 4.740 0.009 0.000 0.188 39 N C 1.324 176.787 175.510 -0.078 0.000 1.146 39 N CA 0.243 53.258 53.050 -0.058 0.000 0.893 39 N CB -0.006 38.443 38.487 -0.064 0.000 0.975 39 N HN 0.175 nan 8.380 nan 0.000 0.451 40 M N 0.543 120.101 119.600 -0.070 0.000 2.558 40 M HA 0.174 4.659 4.480 0.009 0.000 0.255 40 M C 0.148 176.397 176.300 -0.086 0.000 1.113 40 M CA 0.376 55.627 55.300 -0.081 0.000 1.097 40 M CB 0.191 32.749 32.600 -0.069 0.000 1.426 40 M HN 0.118 nan 8.290 nan 0.000 0.488 41 L N 1.181 122.361 121.223 -0.072 0.000 2.350 41 L HA 0.449 4.794 4.340 0.009 0.000 0.275 41 L C -0.501 176.348 176.870 -0.034 0.000 1.099 41 L CA -0.366 54.441 54.840 -0.056 0.000 0.808 41 L CB 1.069 43.102 42.059 -0.043 0.000 1.149 41 L HN 0.078 nan 8.230 nan 0.000 0.442 42 I N 2.757 123.310 120.570 -0.028 0.000 2.447 42 I HA 0.279 4.454 4.170 0.009 0.000 0.287 42 I C -0.929 175.231 176.117 0.070 0.000 1.023 42 I CA -0.349 60.950 61.300 -0.001 0.000 1.083 42 I CB 1.995 39.954 38.000 -0.067 0.000 1.245 42 I HN 0.321 nan 8.210 nan 0.000 0.434 43 F N 9.138 129.051 119.950 -0.061 0.000 2.404 43 F HA 0.601 5.133 4.527 0.008 0.000 0.354 43 F C -2.461 173.344 175.800 0.008 0.000 1.122 43 F CA -3.253 54.729 58.000 -0.031 0.000 1.080 43 F CB 1.160 40.175 39.000 0.025 0.000 1.131 43 F HN 0.188 nan 8.300 nan 0.000 0.471 44 P HA 0.302 nan 4.420 nan 0.000 0.275 44 P C -1.099 175.916 177.300 -0.474 0.000 1.227 44 P CA -0.050 62.877 63.100 -0.287 0.000 0.781 44 P CB 0.808 32.458 31.700 -0.083 0.000 0.906 45 L N 3.268 124.347 121.223 -0.240 0.000 2.362 45 L HA 0.500 4.845 4.340 0.009 0.000 0.275 45 L C -0.619 176.166 176.870 -0.141 0.000 0.998 45 L CA -0.614 54.154 54.840 -0.121 0.000 0.820 45 L CB 1.147 43.198 42.059 -0.014 0.000 1.270 45 L HN 0.258 nan 8.230 nan 0.000 0.415 46 F N 3.988 123.951 119.950 0.022 0.000 2.332 46 F HA 0.440 4.973 4.527 0.009 0.000 0.368 46 F C 0.230 176.020 175.800 -0.017 0.000 1.110 46 F CA -0.599 57.418 58.000 0.028 0.000 1.087 46 F CB 1.000 39.955 39.000 -0.075 0.000 1.235 46 F HN 0.146 nan 8.300 nan 0.000 0.470 47 I N 2.211 122.859 120.570 0.129 0.000 2.315 47 I HA 0.212 4.387 4.170 0.009 0.000 0.291 47 I C 0.434 176.584 176.117 0.055 0.000 1.006 47 I CA -0.171 61.167 61.300 0.064 0.000 1.265 47 I CB 1.315 39.337 38.000 0.037 0.000 1.387 47 I HN 0.423 nan 8.210 nan 0.000 0.475 48 S N 3.513 119.228 115.700 0.024 0.000 2.616 48 S HA 0.179 4.655 4.470 0.009 0.000 0.277 48 S C 0.906 175.511 174.600 0.008 0.000 1.234 48 S CA -0.637 57.568 58.200 0.008 0.000 1.028 48 S CB 1.010 64.204 63.200 -0.010 0.000 0.988 48 S HN 0.667 nan 8.310 nan 0.000 0.522 49 D N 1.783 122.189 120.400 0.011 0.000 2.323 49 D HA -0.051 4.595 4.640 0.009 0.000 0.209 49 D C 0.400 176.699 176.300 -0.002 0.000 0.973 49 D CA 0.240 54.248 54.000 0.012 0.000 0.874 49 D CB -0.448 40.367 40.800 0.025 0.000 0.930 49 D HN 0.343 nan 8.370 nan 0.000 0.521 50 N N 1.785 120.480 118.700 -0.009 0.000 2.399 50 N HA 0.032 4.777 4.740 0.009 0.000 0.259 50 N C -1.656 173.841 175.510 -0.021 0.000 1.160 50 N CA -1.317 51.724 53.050 -0.014 0.000 0.946 50 N CB 1.389 39.867 38.487 -0.015 0.000 1.156 50 N HN -0.063 nan 8.380 nan 0.000 0.489 51 P HA 0.003 nan 4.420 nan 0.000 0.230 51 P C -0.055 177.212 177.300 -0.055 0.000 1.158 51 P CA 0.869 63.937 63.100 -0.053 0.000 0.769 51 P CB 0.503 32.170 31.700 -0.055 0.000 0.807 52 D N -0.880 119.501 120.400 -0.032 0.000 2.363 52 D HA 0.036 4.681 4.640 0.009 0.000 0.214 52 D C 0.208 176.512 176.300 0.006 0.000 1.093 52 D CA 0.096 54.082 54.000 -0.024 0.000 0.837 52 D CB -0.057 40.732 40.800 -0.018 0.000 0.948 52 D HN 0.082 nan 8.370 nan 0.000 0.507 53 D N 0.028 120.435 120.400 0.011 0.000 2.443 53 D HA 0.005 4.650 4.640 0.009 0.000 0.239 53 D C -0.557 175.824 176.300 0.136 0.000 1.136 53 D CA 0.356 54.378 54.000 0.037 0.000 0.879 53 D CB 0.486 41.288 40.800 0.002 0.000 1.195 53 D HN -0.081 nan 8.370 nan 0.000 0.443 54 F N 1.611 121.513 119.950 -0.080 0.000 2.806 54 F HA 0.088 4.620 4.527 0.009 0.000 0.394 54 F C -0.810 174.943 175.800 -0.078 0.000 1.352 54 F CA -0.371 57.574 58.000 -0.092 0.000 1.122 54 F CB 0.435 39.392 39.000 -0.072 0.000 2.253 54 F HN -0.005 nan 8.300 nan 0.000 0.553 55 T N 1.760 116.195 114.554 -0.198 0.000 2.767 55 T HA 0.274 4.629 4.350 0.009 0.000 0.284 55 T C -0.032 174.497 174.700 -0.285 0.000 0.973 55 T CA -0.512 61.470 62.100 -0.197 0.000 0.996 55 T CB 1.194 69.981 68.868 -0.136 0.000 0.927 55 T HN 0.255 nan 8.240 nan 0.000 0.456 56 E N 2.371 122.422 120.200 -0.249 0.000 2.465 56 E HA 0.045 4.400 4.350 0.009 0.000 0.260 56 E C -0.223 176.244 176.600 -0.223 0.000 0.980 56 E CA 0.180 56.439 56.400 -0.236 0.000 0.927 56 E CB 0.468 30.069 29.700 -0.165 0.000 0.934 56 E HN 0.536 nan 8.360 nan 0.000 0.459 57 I N 3.685 124.103 120.570 -0.254 0.000 2.257 57 I HA 0.001 4.177 4.170 0.009 0.000 0.290 57 I C 0.664 176.657 176.117 -0.206 0.000 1.137 57 I CA -0.216 60.923 61.300 -0.267 0.000 1.255 57 I CB 0.308 38.074 38.000 -0.390 0.000 1.485 57 I HN 0.464 nan 8.210 nan 0.000 0.534 58 D N 2.071 122.375 120.400 -0.160 0.000 2.244 58 D HA -0.237 4.408 4.640 0.009 0.000 0.197 58 D C 2.241 178.474 176.300 -0.112 0.000 1.006 58 D CA 2.047 55.974 54.000 -0.122 0.000 0.888 58 D CB 0.196 40.936 40.800 -0.099 0.000 0.912 58 D HN 0.568 nan 8.370 nan 0.000 0.452 59 S N -1.190 114.436 115.700 -0.124 0.000 2.562 59 S HA -0.010 4.465 4.470 0.009 0.000 0.221 59 S C 0.648 175.195 174.600 -0.089 0.000 0.975 59 S CA -0.232 57.909 58.200 -0.097 0.000 0.918 59 S CB 0.220 63.361 63.200 -0.099 0.000 0.772 59 S HN 0.133 nan 8.310 nan 0.000 0.531 60 L N 2.294 123.441 121.223 -0.126 0.000 2.462 60 L HA 0.583 4.929 4.340 0.009 0.000 0.255 60 L C -2.955 173.889 176.870 -0.043 0.000 1.076 60 L CA -2.243 52.537 54.840 -0.100 0.000 0.920 60 L CB 1.287 43.170 42.059 -0.293 0.000 1.214 60 L HN -0.140 nan 8.230 nan 0.000 0.472 61 P HA 0.122 nan 4.420 nan 0.000 0.262 61 P C -0.146 177.162 177.300 0.014 0.000 1.182 61 P CA 0.576 63.603 63.100 -0.121 0.000 0.761 61 P CB 0.304 31.723 31.700 -0.468 0.000 0.795 62 N N 0.282 118.972 118.700 -0.016 0.000 2.800 62 N HA -0.153 4.592 4.740 0.009 0.000 0.250 62 N C -0.454 175.112 175.510 0.094 0.000 1.078 62 N CA 1.023 54.111 53.050 0.063 0.000 0.804 62 N CB -1.215 37.359 38.487 0.145 0.000 1.135 62 N HN 0.336 nan 8.380 nan 0.000 0.565 63 I N 0.708 121.274 120.570 -0.006 0.000 2.608 63 I HA 0.362 4.537 4.170 0.009 0.000 0.295 63 I C 0.131 176.120 176.117 -0.214 0.000 1.049 63 I CA -0.467 60.812 61.300 -0.035 0.000 1.063 63 I CB 2.067 40.030 38.000 -0.062 0.000 1.248 63 I HN -0.081 nan 8.210 nan 0.000 0.424 64 N N 3.059 121.588 118.700 -0.284 0.000 2.380 64 N HA 0.482 5.227 4.740 0.009 0.000 0.290 64 N C -0.546 174.771 175.510 -0.322 0.000 1.236 64 N CA -0.912 51.873 53.050 -0.440 0.000 0.780 64 N CB 1.649 39.603 38.487 -0.889 0.000 1.438 64 N HN 0.415 nan 8.380 nan 0.000 0.491 65 R N 1.597 121.925 120.500 -0.287 0.000 2.242 65 R HA 0.389 4.735 4.340 0.009 0.000 0.334 65 R C -0.914 175.324 176.300 -0.104 0.000 1.071 65 R CA -0.127 55.884 56.100 -0.147 0.000 0.922 65 R CB -0.200 30.013 30.300 -0.145 0.000 1.023 65 R HN 0.573 nan 8.270 nan 0.000 0.458 66 I N 3.308 123.859 120.570 -0.031 0.000 2.493 66 I HA 0.444 4.619 4.170 0.009 0.000 0.298 66 I C 0.796 176.919 176.117 0.011 0.000 0.998 66 I CA -1.089 60.241 61.300 0.050 0.000 1.137 66 I CB 2.082 40.099 38.000 0.028 0.000 1.310 66 I HN 0.693 nan 8.210 nan 0.000 0.445 67 G N 2.788 111.586 108.800 -0.005 0.000 2.491 67 G HA2 0.451 4.416 3.960 0.009 0.000 0.327 67 G HA3 0.451 4.416 3.960 0.009 0.000 0.327 67 G C 0.662 175.476 174.900 -0.144 0.000 1.189 67 G CA -0.501 44.565 45.100 -0.057 0.000 0.956 67 G HN 0.410 nan 8.290 nan 0.000 0.491 68 V N 0.766 120.561 119.914 -0.200 0.000 2.515 68 V HA -0.153 3.972 4.120 0.009 0.000 0.250 68 V C 2.426 178.181 176.094 -0.565 0.000 1.058 68 V CA 1.579 63.628 62.300 -0.419 0.000 1.064 68 V CB -0.400 31.220 31.823 -0.339 0.000 0.675 68 V HN 0.604 nan 8.190 nan 0.000 0.461 69 N N 0.255 118.765 118.700 -0.316 0.000 2.396 69 N HA -0.068 4.677 4.740 0.009 0.000 0.180 69 N C 1.727 177.097 175.510 -0.232 0.000 1.028 69 N CA 0.795 53.690 53.050 -0.259 0.000 0.893 69 N CB -0.192 38.213 38.487 -0.137 0.000 0.967 69 N HN 0.379 nan 8.380 nan 0.000 0.440 70 R N -0.135 120.236 120.500 -0.215 0.000 2.312 70 R HA 0.180 4.525 4.340 0.009 0.000 0.205 70 R C 1.313 177.526 176.300 -0.144 0.000 0.904 70 R CA -0.230 55.754 56.100 -0.193 0.000 1.052 70 R CB -0.128 30.048 30.300 -0.207 0.000 1.014 70 R HN 0.125 nan 8.270 nan 0.000 0.503 71 L N 1.712 122.826 121.223 -0.181 0.000 2.056 71 L HA -0.079 4.266 4.340 0.009 0.000 0.207 71 L C 2.365 179.395 176.870 0.267 0.000 1.078 71 L CA 1.786 56.628 54.840 0.005 0.000 0.749 71 L CB -0.602 41.366 42.059 -0.151 0.000 0.901 71 L HN 0.027 nan 8.230 nan 0.000 0.433 72 K N -0.625 119.949 120.400 0.291 0.000 2.044 72 K HA -0.231 4.095 4.320 0.009 0.000 0.210 72 K C 1.578 178.430 176.600 0.421 0.000 1.049 72 K CA 2.026 58.675 56.287 0.603 0.000 0.927 72 K CB -0.060 32.672 32.500 0.386 0.000 0.713 72 K HN 0.264 nan 8.250 nan 0.000 0.443 73 D N -0.887 119.636 120.400 0.206 0.000 2.224 73 D HA -0.114 4.531 4.640 0.009 0.000 0.205 73 D C 1.463 177.844 176.300 0.135 0.000 0.965 73 D CA 0.653 54.731 54.000 0.130 0.000 0.852 73 D CB -0.057 40.759 40.800 0.025 0.000 0.947 73 D HN 0.268 nan 8.370 nan 0.000 0.494 74 Y N 0.776 121.087 120.300 0.019 0.000 2.184 74 Y HA 0.011 4.566 4.550 0.009 0.000 0.290 74 Y C 1.920 177.859 175.900 0.064 0.000 1.129 74 Y CA 1.227 59.358 58.100 0.052 0.000 1.144 74 Y CB -0.162 38.366 38.460 0.112 0.000 0.995 74 Y HN -0.095 nan 8.280 nan 0.000 0.513 75 L N -0.304 120.966 121.223 0.079 0.000 2.240 75 L HA -0.100 4.245 4.340 0.009 0.000 0.211 75 L C 2.293 179.007 176.870 -0.261 0.000 1.106 75 L CA 0.895 55.606 54.840 -0.214 0.000 0.793 75 L CB -0.393 41.350 42.059 -0.528 0.000 0.927 75 L HN 0.088 nan 8.230 nan 0.000 0.446 76 K N 0.790 121.207 120.400 0.029 0.000 2.009 76 K HA -0.158 4.167 4.320 0.009 0.000 0.210 76 K C -0.557 176.065 176.600 0.035 0.000 1.049 76 K CA 1.697 58.087 56.287 0.171 0.000 0.929 76 K CB -0.874 31.785 32.500 0.265 0.000 0.714 76 K HN 0.145 nan 8.250 nan 0.000 0.440 77 P HA -0.121 nan 4.420 nan 0.000 0.217 77 P C 1.024 178.265 177.300 -0.098 0.000 1.150 77 P CA 1.121 64.190 63.100 -0.051 0.000 0.832 77 P CB 0.039 31.697 31.700 -0.071 0.000 0.787 78 L N -0.996 120.126 121.223 -0.168 0.000 2.012 78 L HA -0.155 4.190 4.340 0.009 0.000 0.210 78 L C 2.396 179.185 176.870 -0.135 0.000 1.073 78 L CA 1.455 56.176 54.840 -0.199 0.000 0.748 78 L CB -1.277 40.624 42.059 -0.264 0.000 0.891 78 L HN -0.144 nan 8.230 nan 0.000 0.431 79 V N 0.187 120.025 119.914 -0.127 0.000 2.407 79 V HA -0.280 3.845 4.120 0.009 0.000 0.248 79 V C 2.702 178.786 176.094 -0.017 0.000 1.055 79 V CA 1.757 64.018 62.300 -0.066 0.000 1.049 79 V CB -0.874 30.921 31.823 -0.047 0.000 0.662 79 V HN 0.494 nan 8.190 nan 0.000 0.455 80 A N -0.368 122.447 122.820 -0.008 0.000 2.067 80 A HA -0.163 4.162 4.320 0.009 0.000 0.219 80 A C 2.119 179.696 177.584 -0.011 0.000 1.158 80 A CA 1.394 53.435 52.037 0.007 0.000 0.661 80 A CB -0.314 18.695 19.000 0.016 0.000 0.801 80 A HN 0.584 nan 8.150 nan 0.000 0.452 81 K N -1.481 118.896 120.400 -0.037 0.000 2.404 81 K HA 0.281 4.606 4.320 0.009 0.000 0.194 81 K C 0.902 177.482 176.600 -0.033 0.000 1.023 81 K CA 0.474 56.737 56.287 -0.040 0.000 1.094 81 K CB 0.199 32.656 32.500 -0.072 0.000 0.841 81 K HN 0.577 nan 8.250 nan 0.000 0.523 82 G N 1.422 110.204 108.800 -0.030 0.000 2.192 82 G HA2 -0.198 3.767 3.960 0.009 0.000 0.193 82 G HA3 -0.198 3.767 3.960 0.009 0.000 0.193 82 G C -0.261 174.620 174.900 -0.031 0.000 0.999 82 G CA -0.586 44.501 45.100 -0.021 0.000 0.659 82 G HN 0.168 nan 8.290 nan 0.000 0.503 83 L N 1.389 122.581 121.223 -0.051 0.000 2.513 83 L HA 0.530 4.875 4.340 0.009 0.000 0.272 83 L C 1.471 178.328 176.870 -0.021 0.000 1.187 83 L CA 0.350 55.160 54.840 -0.049 0.000 0.895 83 L CB 0.402 42.414 42.059 -0.078 0.000 1.147 83 L HN 0.156 nan 8.230 nan 0.000 0.483 84 R N 2.153 122.646 120.500 -0.011 0.000 2.307 84 R HA 0.295 4.640 4.340 0.009 0.000 0.200 84 R C -0.070 176.254 176.300 0.041 0.000 0.893 84 R CA 0.109 56.210 56.100 0.000 0.000 1.042 84 R CB 0.421 30.700 30.300 -0.035 0.000 1.059 84 R HN 0.646 nan 8.270 nan 0.000 0.530 85 S N 0.276 116.007 115.700 0.051 0.000 2.536 85 S HA 0.507 4.982 4.470 0.009 0.000 0.271 85 S C -1.164 173.495 174.600 0.098 0.000 1.134 85 S CA -0.638 57.622 58.200 0.100 0.000 0.897 85 S CB 1.708 64.957 63.200 0.080 0.000 1.094 85 S HN 0.011 nan 8.310 nan 0.000 0.473 86 V N 2.516 122.485 119.914 0.092 0.000 2.823 86 V HA 0.764 4.889 4.120 0.009 0.000 0.312 86 V C -0.661 175.432 176.094 -0.000 0.000 1.072 86 V CA -0.863 61.476 62.300 0.066 0.000 0.937 86 V CB 1.726 33.595 31.823 0.076 0.000 1.013 86 V HN 0.902 nan 8.190 nan 0.000 0.430 87 I N 4.138 124.680 120.570 -0.047 0.000 2.382 87 I HA 0.500 4.675 4.170 0.009 0.000 0.285 87 I C -0.872 175.122 176.117 -0.204 0.000 1.007 87 I CA -0.777 60.446 61.300 -0.128 0.000 1.142 87 I CB 1.033 38.971 38.000 -0.103 0.000 1.289 87 I HN 0.681 nan 8.210 nan 0.000 0.453 88 L N 7.708 128.769 121.223 -0.271 0.000 2.305 88 L HA 0.412 4.757 4.340 0.009 0.000 0.281 88 L C -1.085 175.512 176.870 -0.455 0.000 1.085 88 L CA -0.264 54.420 54.840 -0.259 0.000 0.813 88 L CB 0.709 42.642 42.059 -0.210 0.000 1.157 88 L HN 0.479 nan 8.230 nan 0.000 0.436 89 F N 0.555 120.385 119.950 -0.200 0.000 2.507 89 F HA 0.572 5.104 4.527 0.008 0.000 0.325 89 F C 0.751 176.523 175.800 -0.047 0.000 1.116 89 F CA -0.676 57.249 58.000 -0.124 0.000 0.930 89 F CB 1.929 40.781 39.000 -0.248 0.000 1.146 89 F HN 0.393 nan 8.300 nan 0.000 0.447 90 G N 1.140 110.063 108.800 0.205 0.000 2.367 90 G HA2 0.560 4.525 3.960 0.009 0.000 0.314 90 G HA3 0.560 4.525 3.960 0.009 0.000 0.314 90 G C -1.343 173.597 174.900 0.067 0.000 1.130 90 G CA -0.650 44.549 45.100 0.166 0.000 0.864 90 G HN 0.482 nan 8.290 nan 0.000 0.486 91 V N 3.543 123.486 119.914 0.048 0.000 2.315 91 V HA 0.292 4.418 4.120 0.009 0.000 0.265 91 V C -2.240 173.840 176.094 -0.023 0.000 1.019 91 V CA -1.490 60.791 62.300 -0.032 0.000 0.824 91 V CB 1.241 33.048 31.823 -0.027 0.000 1.072 91 V HN 0.674 nan 8.190 nan 0.000 0.448 92 P HA 0.372 nan 4.420 nan 0.000 0.287 92 P C 0.182 177.474 177.300 -0.013 0.000 1.294 92 P CA -0.074 63.041 63.100 0.025 0.000 0.776 92 P CB 2.114 33.877 31.700 0.106 0.000 0.889 93 L N 3.015 124.228 121.223 -0.015 0.000 2.609 93 L HA 0.251 4.596 4.340 0.009 0.000 0.230 93 L C 1.207 178.066 176.870 -0.019 0.000 1.087 93 L CA -0.232 54.589 54.840 -0.030 0.000 0.874 93 L CB -0.049 41.986 42.059 -0.040 0.000 1.114 93 L HN 0.270 nan 8.230 nan 0.000 0.488 94 I N 2.325 122.892 120.570 -0.005 0.000 2.742 94 I HA -0.035 4.140 4.170 0.009 0.000 0.287 94 I C -1.836 174.280 176.117 -0.002 0.000 1.186 94 I CA -1.354 59.944 61.300 -0.002 0.000 1.417 94 I CB -0.055 37.948 38.000 0.006 0.000 1.377 94 I HN -0.156 nan 8.210 nan 0.000 0.556 95 P HA 0.045 nan 4.420 nan 0.000 0.268 95 P C 0.778 178.076 177.300 -0.002 0.000 1.208 95 P CA 0.365 63.460 63.100 -0.008 0.000 0.777 95 P CB 0.591 32.285 31.700 -0.010 0.000 0.875 96 G N 0.972 109.771 108.800 -0.002 0.000 2.148 96 G HA2 -0.288 3.677 3.960 0.009 0.000 0.254 96 G HA3 -0.288 3.677 3.960 0.009 0.000 0.254 96 G C 0.998 175.903 174.900 0.010 0.000 0.981 96 G CA 0.723 45.824 45.100 0.002 0.000 0.670 96 G HN 0.499 nan 8.290 nan 0.000 0.528 97 T N 0.410 114.973 114.554 0.016 0.000 2.735 97 T HA 0.096 4.451 4.350 0.009 0.000 0.256 97 T C 1.323 176.049 174.700 0.043 0.000 1.042 97 T CA 1.215 63.337 62.100 0.037 0.000 1.147 97 T CB 0.007 68.908 68.868 0.054 0.000 0.865 97 T HN 0.482 nan 8.240 nan 0.000 0.421 98 K N 3.095 123.512 120.400 0.028 0.000 2.447 98 K HA 0.184 4.509 4.320 0.009 0.000 0.281 98 K C -0.629 175.971 176.600 -0.001 0.000 1.031 98 K CA 0.104 56.399 56.287 0.013 0.000 1.019 98 K CB 0.273 32.755 32.500 -0.031 0.000 0.918 98 K HN 0.469 nan 8.250 nan 0.000 0.476 99 D N 2.483 122.883 120.400 -0.000 0.000 2.583 99 D HA 0.202 4.847 4.640 0.009 0.000 0.248 99 D C -2.512 173.791 176.300 0.006 0.000 1.209 99 D CA -2.321 51.681 54.000 0.004 0.000 0.848 99 D CB 1.338 42.146 40.800 0.014 0.000 1.431 99 D HN 0.002 nan 8.370 nan 0.000 0.436 100 P HA -0.111 nan 4.420 nan 0.000 0.219 100 P C 1.149 178.542 177.300 0.156 0.000 1.144 100 P CA 1.530 64.716 63.100 0.144 0.000 0.806 100 P CB 0.160 31.936 31.700 0.127 0.000 0.771 101 V N -6.151 113.807 119.914 0.074 0.000 3.214 101 V HA 0.589 4.715 4.120 0.009 0.000 0.330 101 V C 1.093 177.208 176.094 0.035 0.000 1.403 101 V CA 0.093 62.428 62.300 0.059 0.000 1.143 101 V CB -0.729 31.110 31.823 0.026 0.000 1.098 101 V HN 0.233 nan 8.190 nan 0.000 0.463 102 G N 1.001 109.824 108.800 0.039 0.000 2.273 102 G HA2 -0.320 3.645 3.960 0.009 0.000 0.280 102 G HA3 -0.320 3.645 3.960 0.009 0.000 0.280 102 G C 0.556 175.445 174.900 -0.018 0.000 1.047 102 G CA 0.879 46.010 45.100 0.052 0.000 0.869 102 G HN 0.571 nan 8.290 nan 0.000 0.502 103 T N 0.145 114.689 114.554 -0.016 0.000 2.685 103 T HA -0.080 4.276 4.350 0.009 0.000 0.268 103 T C 2.675 177.323 174.700 -0.088 0.000 1.034 103 T CA 2.345 64.418 62.100 -0.046 0.000 1.149 103 T CB -0.187 68.670 68.868 -0.019 0.000 0.860 103 T HN 1.291 nan 8.240 nan 0.000 0.449 104 A N 0.712 123.491 122.820 -0.068 0.000 2.206 104 A HA 0.505 4.830 4.320 0.009 0.000 0.211 104 A C 2.523 179.867 177.584 -0.401 0.000 1.158 104 A CA 1.145 53.124 52.037 -0.096 0.000 0.761 104 A CB -0.706 18.332 19.000 0.064 0.000 0.801 104 A HN 0.474 nan 8.150 nan 0.000 0.473 105 A N 1.338 123.721 122.820 -0.728 0.000 1.927 105 A HA -0.199 4.126 4.320 0.009 0.000 0.220 105 A C 1.317 178.576 177.584 -0.542 0.000 1.185 105 A CA 1.922 53.182 52.037 -1.294 0.000 0.639 105 A CB -0.414 18.151 19.000 -0.725 0.000 0.820 105 A HN 0.615 nan 8.150 nan 0.000 0.451 106 D N -1.122 119.089 120.400 -0.315 0.000 2.670 106 D HA 0.196 4.841 4.640 0.009 0.000 0.255 106 D C -0.440 175.816 176.300 -0.073 0.000 1.286 106 D CA -0.431 53.477 54.000 -0.154 0.000 0.830 106 D CB -0.506 40.150 40.800 -0.241 0.000 1.065 106 D HN 0.197 nan 8.370 nan 0.000 0.486 107 D N 1.627 121.982 120.400 -0.075 0.000 2.412 107 D HA 0.033 4.678 4.640 0.009 0.000 0.257 107 D C -1.309 174.996 176.300 0.008 0.000 1.217 107 D CA -1.715 52.268 54.000 -0.028 0.000 0.897 107 D CB 1.515 42.303 40.800 -0.021 0.000 1.132 107 D HN -0.054 nan 8.370 nan 0.000 0.493 108 P HA -0.097 nan 4.420 nan 0.000 0.221 108 P C 0.580 177.895 177.300 0.025 0.000 1.145 108 P CA 1.086 64.199 63.100 0.022 0.000 0.795 108 P CB 0.169 31.877 31.700 0.013 0.000 0.775 109 A N -0.849 121.984 122.820 0.021 0.000 2.251 109 A HA 0.369 4.694 4.320 0.009 0.000 0.209 109 A C 1.345 178.948 177.584 0.031 0.000 1.187 109 A CA 0.289 52.341 52.037 0.024 0.000 0.823 109 A CB -0.899 18.112 19.000 0.019 0.000 0.846 109 A HN 0.256 nan 8.150 nan 0.000 0.486 110 G N -0.194 108.629 108.800 0.038 0.000 2.572 110 G HA2 0.411 4.376 3.960 0.009 0.000 0.261 110 G HA3 0.411 4.376 3.960 0.009 0.000 0.261 110 G C -1.095 173.842 174.900 0.061 0.000 1.197 110 G CA -0.871 44.264 45.100 0.060 0.000 0.870 110 G HN 0.073 nan 8.290 nan 0.000 0.548 111 P HA -0.125 nan 4.420 nan 0.000 0.215 111 P C 2.093 179.412 177.300 0.032 0.000 1.153 111 P CA 0.793 63.927 63.100 0.057 0.000 0.853 111 P CB -0.003 31.744 31.700 0.077 0.000 0.788 112 V N 0.167 120.097 119.914 0.026 0.000 2.233 112 V HA -0.234 3.892 4.120 0.009 0.000 0.247 112 V C 2.662 178.684 176.094 -0.120 0.000 1.050 112 V CA 1.813 64.049 62.300 -0.106 0.000 1.010 112 V CB -1.205 30.449 31.823 -0.282 0.000 0.637 112 V HN -0.027 nan 8.190 nan 0.000 0.444 113 I N -0.520 120.019 120.570 -0.051 0.000 2.394 113 I HA -0.209 3.967 4.170 0.009 0.000 0.251 113 I C 2.705 178.830 176.117 0.014 0.000 1.136 113 I CA 1.120 62.411 61.300 -0.014 0.000 1.425 113 I CB -0.334 37.695 38.000 0.049 0.000 1.079 113 I HN 0.322 nan 8.210 nan 0.000 0.425 114 Q N 0.277 120.095 119.800 0.028 0.000 2.084 114 Q HA -0.136 4.209 4.340 0.009 0.000 0.202 114 Q C 2.384 178.436 176.000 0.087 0.000 0.978 114 Q CA 1.767 57.603 55.803 0.054 0.000 0.844 114 Q CB -0.827 27.934 28.738 0.039 0.000 0.898 114 Q HN 0.600 nan 8.270 nan 0.000 0.426 115 G N 1.112 109.944 108.800 0.053 0.000 2.440 115 G HA2 -0.225 3.740 3.960 0.009 0.000 0.218 115 G HA3 -0.225 3.740 3.960 0.009 0.000 0.218 115 G C 1.593 176.566 174.900 0.121 0.000 1.154 115 G CA 0.701 45.856 45.100 0.091 0.000 0.767 115 G HN 0.297 nan 8.290 nan 0.000 0.552 116 I N 0.479 121.067 120.570 0.029 0.000 2.179 116 I HA -0.170 4.005 4.170 0.009 0.000 0.242 116 I C 2.768 178.914 176.117 0.050 0.000 1.088 116 I CA 1.223 62.524 61.300 0.002 0.000 1.357 116 I CB -0.143 37.814 38.000 -0.072 0.000 1.051 116 I HN 0.107 nan 8.210 nan 0.000 0.409 117 K N 0.224 120.666 120.400 0.070 0.000 2.097 117 K HA -0.194 4.131 4.320 0.009 0.000 0.206 117 K C 2.138 178.829 176.600 0.151 0.000 1.049 117 K CA 1.447 57.785 56.287 0.086 0.000 0.933 117 K CB -0.456 32.094 32.500 0.084 0.000 0.717 117 K HN 0.231 nan 8.250 nan 0.000 0.442 118 F N 2.102 122.099 119.950 0.079 0.000 2.084 118 F HA -0.131 4.401 4.527 0.009 0.000 0.296 118 F C 2.067 177.993 175.800 0.210 0.000 1.111 118 F CA 1.165 59.241 58.000 0.127 0.000 1.224 118 F CB -0.273 38.763 39.000 0.060 0.000 0.991 118 F HN -0.174 nan 8.300 nan 0.000 0.471 119 I N 0.174 120.885 120.570 0.235 0.000 2.226 119 I HA -0.282 3.894 4.170 0.009 0.000 0.245 119 I C 2.405 178.596 176.117 0.124 0.000 1.100 119 I CA 0.890 62.339 61.300 0.249 0.000 1.374 119 I CB -0.451 37.723 38.000 0.289 0.000 1.057 119 I HN 0.044 nan 8.210 nan 0.000 0.413 120 R N 0.472 121.012 120.500 0.066 0.000 2.096 120 R HA -0.169 4.176 4.340 0.009 0.000 0.235 120 R C 2.036 178.318 176.300 -0.031 0.000 1.127 120 R CA 1.230 57.348 56.100 0.030 0.000 0.968 120 R CB -0.644 29.652 30.300 -0.006 0.000 0.861 120 R HN 0.521 nan 8.270 nan 0.000 0.440 121 E N -0.644 119.511 120.200 -0.076 0.000 2.028 121 E HA -0.140 4.215 4.350 0.009 0.000 0.190 121 E C 1.298 177.690 176.600 -0.347 0.000 0.984 121 E CA 0.928 57.227 56.400 -0.169 0.000 0.800 121 E CB 0.025 29.663 29.700 -0.103 0.000 0.758 121 E HN 0.271 nan 8.360 nan 0.000 0.448 122 Y N -1.398 118.532 120.300 -0.617 0.000 2.448 122 Y HA 0.092 4.647 4.550 0.009 0.000 0.289 122 Y C 0.302 175.589 175.900 -1.021 0.000 1.114 122 Y CA 0.567 58.111 58.100 -0.927 0.000 1.235 122 Y CB 0.617 38.184 38.460 -1.488 0.000 1.045 122 Y HN -0.036 nan 8.280 nan 0.000 0.554 123 F N -0.472 119.458 119.950 -0.033 0.000 2.584 123 F HA 0.371 4.904 4.527 0.009 0.000 0.328 123 F C -2.160 173.651 175.800 0.018 0.000 1.407 123 F CA -2.176 55.831 58.000 0.011 0.000 1.145 123 F CB 0.805 39.837 39.000 0.052 0.000 1.440 123 F HN -0.147 nan 8.300 nan 0.000 0.580 124 P HA -0.114 nan 4.420 nan 0.000 0.228 124 P C 0.726 178.091 177.300 0.109 0.000 1.151 124 P CA 1.318 64.466 63.100 0.080 0.000 0.770 124 P CB 0.237 31.947 31.700 0.015 0.000 0.786 125 E N -1.489 118.781 120.200 0.116 0.000 2.474 125 E HA 0.067 4.423 4.350 0.009 0.000 0.195 125 E C 0.054 176.708 176.600 0.089 0.000 1.039 125 E CA -0.393 56.058 56.400 0.085 0.000 0.881 125 E CB 0.036 29.776 29.700 0.067 0.000 0.970 125 E HN 0.097 nan 8.360 nan 0.000 0.486 126 L N 1.538 122.844 121.223 0.138 0.000 2.360 126 L HA 0.074 4.420 4.340 0.009 0.000 0.276 126 L C -0.576 176.368 176.870 0.124 0.000 1.121 126 L CA -0.114 54.804 54.840 0.130 0.000 0.845 126 L CB -0.124 42.026 42.059 0.152 0.000 1.143 126 L HN 0.039 nan 8.230 nan 0.000 0.452 127 Y N 5.445 125.713 120.300 -0.054 0.000 2.436 127 Y HA 0.393 4.949 4.550 0.009 0.000 0.343 127 Y C -0.004 175.936 175.900 0.066 0.000 1.008 127 Y CA -0.194 57.828 58.100 -0.129 0.000 1.241 127 Y CB 0.370 38.716 38.460 -0.190 0.000 1.153 127 Y HN 0.470 nan 8.280 nan 0.000 0.521 128 I N 8.205 128.747 120.570 -0.048 0.000 2.312 128 I HA 0.275 4.450 4.170 0.009 0.000 0.290 128 I C -0.572 175.425 176.117 -0.201 0.000 1.008 128 I CA -0.220 61.044 61.300 -0.060 0.000 1.226 128 I CB 0.781 38.766 38.000 -0.025 0.000 1.371 128 I HN 0.468 nan 8.210 nan 0.000 0.468 129 I N 5.833 126.329 120.570 -0.124 0.000 2.377 129 I HA 0.336 4.511 4.170 0.009 0.000 0.293 129 I C -0.638 175.392 176.117 -0.144 0.000 0.987 129 I CA -0.374 60.867 61.300 -0.099 0.000 1.185 129 I CB 1.515 39.494 38.000 -0.036 0.000 1.341 129 I HN 0.520 nan 8.210 nan 0.000 0.455 130 C N 4.233 123.454 119.300 -0.133 0.000 2.298 130 C HA 0.236 4.701 4.460 0.009 0.000 0.323 130 C C 0.201 175.124 174.990 -0.113 0.000 1.284 130 C CA -0.730 58.163 59.018 -0.208 0.000 1.577 130 C CB 0.497 28.052 27.740 -0.309 0.000 2.249 130 C HN 0.706 nan 8.230 nan 0.000 0.497 131 D N 1.873 122.095 120.400 -0.297 0.000 2.531 131 D HA 0.181 4.826 4.640 0.009 0.000 0.239 131 D C -0.402 175.940 176.300 0.071 0.000 1.144 131 D CA 0.635 54.519 54.000 -0.194 0.000 0.869 131 D CB 0.696 41.101 40.800 -0.659 0.000 1.160 131 D HN 0.334 nan 8.370 nan 0.000 0.484 132 V N 5.142 125.136 119.914 0.133 0.000 2.334 132 V HA 0.442 4.567 4.120 0.009 0.000 0.281 132 V C -0.010 176.135 176.094 0.086 0.000 1.016 132 V CA -0.522 61.871 62.300 0.155 0.000 0.832 132 V CB 0.804 32.680 31.823 0.089 0.000 0.999 132 V HN 0.833 nan 8.190 nan 0.000 0.439 133 C N 4.277 123.656 119.300 0.132 0.000 3.249 133 C HA 0.492 4.957 4.460 0.009 0.000 0.350 133 C C 0.534 175.638 174.990 0.190 0.000 1.431 133 C CA -0.391 58.689 59.018 0.102 0.000 1.209 133 C CB 1.431 29.212 27.740 0.069 0.000 1.546 133 C HN 0.815 nan 8.230 nan 0.000 0.450 134 L N 1.788 123.105 121.223 0.157 0.000 2.731 134 L HA 0.136 4.482 4.340 0.009 0.000 0.240 134 L C 2.145 179.120 176.870 0.176 0.000 1.120 134 L CA 0.523 55.491 54.840 0.213 0.000 0.913 134 L CB -0.219 41.915 42.059 0.124 0.000 1.213 134 L HN 0.937 nan 8.230 nan 0.000 0.515 135 C N -1.145 118.223 119.300 0.114 0.000 2.419 135 C HA -0.077 4.388 4.460 0.009 0.000 0.281 135 C C 1.968 176.928 174.990 -0.050 0.000 1.336 135 C CA 0.181 59.228 59.018 0.048 0.000 1.770 135 C CB -0.966 26.816 27.740 0.069 0.000 1.929 135 C HN 0.483 nan 8.230 nan 0.000 0.509 136 E N -0.855 119.256 120.200 -0.148 0.000 2.502 136 E HA 0.035 4.390 4.350 0.009 0.000 0.194 136 E C 0.710 176.968 176.600 -0.570 0.000 1.062 136 E CA 0.668 56.817 56.400 -0.418 0.000 0.867 136 E CB 0.003 29.345 29.700 -0.597 0.000 0.888 136 E HN 0.923 nan 8.360 nan 0.000 0.510 137 Y N -0.893 119.397 120.300 -0.017 0.000 2.471 137 Y HA 0.099 4.654 4.550 0.008 0.000 0.249 137 Y C 0.910 176.760 175.900 -0.083 0.000 1.116 137 Y CA -0.423 57.659 58.100 -0.030 0.000 1.240 137 Y CB 0.811 39.270 38.460 -0.001 0.000 1.251 137 Y HN -0.070 nan 8.280 nan 0.000 0.527 138 T N -2.196 112.329 114.554 -0.048 0.000 2.881 138 T HA 0.224 4.580 4.350 0.009 0.000 0.278 138 T C 1.256 175.768 174.700 -0.313 0.000 0.982 138 T CA -0.047 61.904 62.100 -0.248 0.000 0.989 138 T CB 1.744 70.304 68.868 -0.514 0.000 1.058 138 T HN 0.145 nan 8.240 nan 0.000 0.529 139 S N 0.320 115.795 115.700 -0.374 0.000 2.388 139 S HA -0.094 4.381 4.470 0.009 0.000 0.223 139 S C 1.710 176.166 174.600 -0.240 0.000 1.034 139 S CA 0.804 58.879 58.200 -0.209 0.000 0.963 139 S CB -0.950 62.209 63.200 -0.069 0.000 0.827 139 S HN 0.988 nan 8.310 nan 0.000 0.481 140 H N 0.633 119.650 119.070 -0.088 0.000 2.555 140 H HA 0.497 5.058 4.556 0.009 0.000 0.269 140 H C 1.632 176.799 175.328 -0.268 0.000 0.988 140 H CA 0.241 56.173 56.048 -0.193 0.000 1.178 140 H CB -0.755 28.864 29.762 -0.239 0.000 1.373 140 H HN 0.478 nan 8.280 nan 0.000 0.588 141 G N -0.013 108.621 108.800 -0.277 0.000 2.184 141 G HA2 -0.332 3.634 3.960 0.009 0.000 0.264 141 G HA3 -0.332 3.634 3.960 0.009 0.000 0.264 141 G C -0.171 174.764 174.900 0.059 0.000 0.975 141 G CA 0.346 45.375 45.100 -0.118 0.000 0.642 141 G HN 0.565 nan 8.290 nan 0.000 0.536 142 H N -0.882 118.312 119.070 0.207 0.000 2.547 142 H HA 0.439 5.000 4.556 0.009 0.000 0.362 142 H C 1.610 177.028 175.328 0.151 0.000 1.181 142 H CA -0.360 55.822 56.048 0.223 0.000 1.376 142 H CB 0.974 30.919 29.762 0.304 0.000 1.488 142 H HN 0.120 nan 8.280 nan 0.000 0.583 143 C N 1.503 120.942 119.300 0.231 0.000 2.500 143 C HA 0.233 4.698 4.460 0.009 0.000 0.273 143 C C 1.563 176.622 174.990 0.114 0.000 1.428 143 C CA 0.818 59.907 59.018 0.119 0.000 1.766 143 C CB -0.930 26.831 27.740 0.035 0.000 1.817 143 C HN 0.828 nan 8.230 nan 0.000 0.543 144 G N -0.918 107.981 108.800 0.165 0.000 3.086 144 G HA2 0.548 4.513 3.960 0.009 0.000 0.282 144 G HA3 0.548 4.513 3.960 0.009 0.000 0.282 144 G C -1.287 173.714 174.900 0.169 0.000 1.343 144 G CA -0.132 45.035 45.100 0.112 0.000 0.895 144 G HN -0.098 nan 8.290 nan 0.000 0.557 145 V N 0.808 120.762 119.914 0.066 0.000 2.465 145 V HA 0.443 4.568 4.120 0.009 0.000 0.279 145 V C -0.017 176.035 176.094 -0.069 0.000 1.045 145 V CA -0.224 62.096 62.300 0.033 0.000 0.938 145 V CB 0.749 32.562 31.823 -0.016 0.000 0.986 145 V HN 0.449 nan 8.190 nan 0.000 0.467 146 L N 4.465 125.621 121.223 -0.111 0.000 2.331 146 L HA 0.575 4.920 4.340 0.009 0.000 0.275 146 L C -0.263 176.544 176.870 -0.104 0.000 1.022 146 L CA -0.823 53.934 54.840 -0.138 0.000 0.812 146 L CB 0.815 42.768 42.059 -0.177 0.000 1.257 146 L HN 0.431 nan 8.230 nan 0.000 0.435 147 Y N 0.261 120.546 120.300 -0.025 0.000 2.142 147 Y HA -0.099 4.456 4.550 0.008 0.000 0.367 147 Y C 1.210 177.094 175.900 -0.028 0.000 1.278 147 Y CA 0.282 58.371 58.100 -0.019 0.000 1.724 147 Y CB 0.260 38.712 38.460 -0.014 0.000 1.476 147 Y HN 0.613 nan 8.280 nan 0.000 0.685 148 D N -0.439 120.071 120.400 0.183 0.000 2.224 148 D HA -0.133 4.512 4.640 0.009 0.000 0.205 148 D C 1.175 177.507 176.300 0.053 0.000 0.965 148 D CA 1.313 55.360 54.000 0.080 0.000 0.852 148 D CB -0.079 40.754 40.800 0.055 0.000 0.947 148 D HN 0.574 nan 8.370 nan 0.000 0.494 149 D N -0.731 119.704 120.400 0.058 0.000 2.363 149 D HA 0.021 4.667 4.640 0.009 0.000 0.226 149 D C 1.530 177.853 176.300 0.037 0.000 1.020 149 D CA 0.814 54.831 54.000 0.028 0.000 0.892 149 D CB -0.218 40.582 40.800 0.001 0.000 0.900 149 D HN 0.232 nan 8.370 nan 0.000 0.531 150 G N 0.108 108.938 108.800 0.050 0.000 2.176 150 G HA2 -0.283 3.682 3.960 0.009 0.000 0.253 150 G HA3 -0.283 3.682 3.960 0.009 0.000 0.253 150 G C 0.524 175.451 174.900 0.045 0.000 0.979 150 G CA 0.651 45.776 45.100 0.042 0.000 0.641 150 G HN 0.802 nan 8.290 nan 0.000 0.530 151 T N -0.718 113.874 114.554 0.064 0.000 2.816 151 T HA 0.677 5.032 4.350 0.009 0.000 0.282 151 T C 0.910 175.644 174.700 0.057 0.000 0.993 151 T CA -0.766 61.357 62.100 0.038 0.000 0.994 151 T CB 1.441 70.342 68.868 0.055 0.000 1.025 151 T HN 0.404 nan 8.240 nan 0.000 0.529 152 I N 2.364 122.946 120.570 0.020 0.000 2.634 152 I HA 0.127 4.302 4.170 0.009 0.000 0.284 152 I C 0.724 176.831 176.117 -0.017 0.000 1.124 152 I CA -0.308 61.024 61.300 0.053 0.000 1.417 152 I CB 0.225 38.380 38.000 0.259 0.000 1.396 152 I HN 0.723 nan 8.210 nan 0.000 0.571 153 N N 6.092 124.639 118.700 -0.254 0.000 2.469 153 N HA 0.101 4.846 4.740 0.009 0.000 0.239 153 N C 0.994 176.371 175.510 -0.222 0.000 1.053 153 N CA -0.096 52.604 53.050 -0.583 0.000 0.937 153 N CB 0.684 38.694 38.487 -0.795 0.000 1.163 153 N HN 0.494 nan 8.380 nan 0.000 0.509 154 R N 2.781 123.235 120.500 -0.076 0.000 2.083 154 R HA -0.143 4.202 4.340 0.009 0.000 0.237 154 R C 1.336 177.596 176.300 -0.067 0.000 1.137 154 R CA 1.535 57.618 56.100 -0.029 0.000 0.951 154 R CB 0.068 30.391 30.300 0.039 0.000 0.851 154 R HN 0.692 nan 8.270 nan 0.000 0.434 155 E N -0.051 120.111 120.200 -0.062 0.000 2.028 155 E HA -0.217 4.139 4.350 0.009 0.000 0.191 155 E C 2.199 178.758 176.600 -0.067 0.000 0.988 155 E CA 1.060 57.430 56.400 -0.049 0.000 0.799 155 E CB 0.025 29.714 29.700 -0.019 0.000 0.755 155 E HN 0.200 nan 8.360 nan 0.000 0.447 156 R N -0.096 120.346 120.500 -0.097 0.000 2.092 156 R HA -0.048 4.297 4.340 0.009 0.000 0.231 156 R C 2.473 178.729 176.300 -0.074 0.000 1.119 156 R CA 1.371 57.422 56.100 -0.082 0.000 0.970 156 R CB 0.014 30.257 30.300 -0.094 0.000 0.864 156 R HN 0.052 nan 8.270 nan 0.000 0.440 157 S N -0.300 115.348 115.700 -0.086 0.000 2.353 157 S HA -0.139 4.337 4.470 0.009 0.000 0.222 157 S C 1.872 176.431 174.600 -0.068 0.000 1.035 157 S CA 1.496 59.657 58.200 -0.066 0.000 1.025 157 S CB -0.210 62.949 63.200 -0.067 0.000 0.902 157 S HN 0.123 nan 8.310 nan 0.000 0.440 158 V N 1.480 121.348 119.914 -0.077 0.000 2.515 158 V HA -0.113 4.012 4.120 0.009 0.000 0.250 158 V C 2.615 178.670 176.094 -0.065 0.000 1.058 158 V CA 1.777 64.031 62.300 -0.075 0.000 1.064 158 V CB -0.707 31.069 31.823 -0.077 0.000 0.675 158 V HN 0.614 nan 8.190 nan 0.000 0.461 159 S N 0.215 115.880 115.700 -0.059 0.000 2.368 159 S HA -0.267 4.209 4.470 0.009 0.000 0.225 159 S C 2.164 176.728 174.600 -0.061 0.000 1.030 159 S CA 1.933 60.101 58.200 -0.054 0.000 0.999 159 S CB -0.234 62.939 63.200 -0.046 0.000 0.844 159 S HN 0.504 nan 8.310 nan 0.000 0.459 160 R N 0.749 121.212 120.500 -0.062 0.000 2.075 160 R HA 0.188 4.533 4.340 0.009 0.000 0.232 160 R C 2.252 178.497 176.300 -0.090 0.000 1.126 160 R CA 1.580 57.638 56.100 -0.070 0.000 0.963 160 R CB -0.871 29.397 30.300 -0.054 0.000 0.858 160 R HN 0.516 nan 8.270 nan 0.000 0.435 161 L N -0.133 121.041 121.223 -0.082 0.000 2.083 161 L HA -0.061 4.284 4.340 0.009 0.000 0.209 161 L C 2.486 179.290 176.870 -0.109 0.000 1.083 161 L CA 1.339 56.122 54.840 -0.094 0.000 0.752 161 L CB -0.604 41.411 42.059 -0.073 0.000 0.899 161 L HN 0.311 nan 8.230 nan 0.000 0.433 162 A N 0.058 122.825 122.820 -0.089 0.000 1.940 162 A HA -0.212 4.113 4.320 0.009 0.000 0.219 162 A C 2.534 180.056 177.584 -0.104 0.000 1.176 162 A CA 1.861 53.849 52.037 -0.082 0.000 0.631 162 A CB -0.726 18.237 19.000 -0.063 0.000 0.814 162 A HN 0.410 nan 8.150 nan 0.000 0.446 163 A N -0.601 122.152 122.820 -0.112 0.000 1.877 163 A HA 0.010 4.335 4.320 0.009 0.000 0.216 163 A C 2.242 179.708 177.584 -0.197 0.000 1.186 163 A CA 1.781 53.742 52.037 -0.127 0.000 0.620 163 A CB -0.981 17.954 19.000 -0.109 0.000 0.822 163 A HN 0.400 nan 8.150 nan 0.000 0.443 164 V N -0.022 119.735 119.914 -0.262 0.000 2.295 164 V HA -0.267 3.858 4.120 0.009 0.000 0.246 164 V C 3.076 178.800 176.094 -0.617 0.000 1.049 164 V CA 2.037 64.051 62.300 -0.477 0.000 1.024 164 V CB -1.346 30.196 31.823 -0.468 0.000 0.648 164 V HN 0.622 nan 8.190 nan 0.000 0.447 165 A N -0.277 122.328 122.820 -0.358 0.000 1.883 165 A HA -0.180 4.145 4.320 0.009 0.000 0.217 165 A C 2.401 179.907 177.584 -0.130 0.000 1.186 165 A CA 2.209 54.120 52.037 -0.211 0.000 0.624 165 A CB -0.784 18.163 19.000 -0.088 0.000 0.822 165 A HN 0.332 nan 8.150 nan 0.000 0.444 166 V N 0.954 120.797 119.914 -0.119 0.000 2.407 166 V HA -0.248 3.877 4.120 0.009 0.000 0.248 166 V C 2.286 178.339 176.094 -0.068 0.000 1.055 166 V CA 2.107 64.364 62.300 -0.071 0.000 1.049 166 V CB -0.946 30.840 31.823 -0.062 0.000 0.662 166 V HN 0.554 nan 8.190 nan 0.000 0.455 167 N N -0.628 117.996 118.700 -0.127 0.000 2.188 167 N HA -0.145 4.600 4.740 0.009 0.000 0.184 167 N C 1.788 177.311 175.510 0.022 0.000 1.018 167 N CA 1.594 54.592 53.050 -0.086 0.000 0.858 167 N CB -0.419 37.983 38.487 -0.141 0.000 0.989 167 N HN 0.626 nan 8.380 nan 0.000 0.426 168 Y N 1.093 121.355 120.300 -0.063 0.000 2.128 168 Y HA -0.195 4.360 4.550 0.008 0.000 0.284 168 Y C 2.527 178.380 175.900 -0.079 0.000 1.154 168 Y CA 0.642 58.701 58.100 -0.068 0.000 1.149 168 Y CB -0.149 38.271 38.460 -0.067 0.000 0.976 168 Y HN 0.071 nan 8.280 nan 0.000 0.505 169 A N 0.478 123.351 122.820 0.089 0.000 1.933 169 A HA -0.222 4.104 4.320 0.009 0.000 0.218 169 A C 2.045 179.617 177.584 -0.020 0.000 1.175 169 A CA 1.774 53.813 52.037 0.003 0.000 0.628 169 A CB -0.514 18.482 19.000 -0.007 0.000 0.814 169 A HN 0.399 nan 8.150 nan 0.000 0.444 170 K N -0.395 120.002 120.400 -0.005 0.000 2.147 170 K HA -0.029 4.296 4.320 0.009 0.000 0.205 170 K C 2.155 178.747 176.600 -0.013 0.000 1.049 170 K CA 1.035 57.315 56.287 -0.013 0.000 0.936 170 K CB -0.259 32.235 32.500 -0.011 0.000 0.722 170 K HN 0.456 nan 8.250 nan 0.000 0.446 171 A N 0.053 122.876 122.820 0.005 0.000 2.014 171 A HA 0.059 4.384 4.320 0.009 0.000 0.218 171 A C 1.574 179.131 177.584 -0.045 0.000 1.163 171 A CA 1.530 53.566 52.037 -0.001 0.000 0.652 171 A CB -0.103 18.918 19.000 0.034 0.000 0.808 171 A HN 0.440 nan 8.150 nan 0.000 0.449 172 G N -2.970 105.777 108.800 -0.088 0.000 2.321 172 G HA2 0.299 4.264 3.960 0.009 0.000 0.174 172 G HA3 0.299 4.264 3.960 0.009 0.000 0.174 172 G C 0.274 174.980 174.900 -0.324 0.000 1.008 172 G CA 0.015 45.007 45.100 -0.179 0.000 0.739 172 G HN 1.291 nan 8.290 nan 0.000 0.502 173 A N 0.040 122.726 122.820 -0.224 0.000 2.511 173 A HA 0.573 4.898 4.320 0.009 0.000 0.242 173 A C 0.921 178.312 177.584 -0.322 0.000 1.069 173 A CA 1.044 52.924 52.037 -0.262 0.000 0.763 173 A CB 0.078 19.008 19.000 -0.115 0.000 1.001 173 A HN 0.548 nan 8.150 nan 0.000 0.498 174 H N 0.479 119.391 119.070 -0.264 0.000 2.482 174 H HA 0.157 4.718 4.556 0.009 0.000 0.286 174 H C 0.550 175.762 175.328 -0.192 0.000 1.017 174 H CA 1.338 57.196 56.048 -0.316 0.000 1.322 174 H CB 0.408 29.712 29.762 -0.764 0.000 1.426 174 H HN 0.666 nan 8.280 nan 0.000 0.546 175 C N 1.156 120.403 119.300 -0.088 0.000 2.783 175 C HA 0.615 5.080 4.460 0.009 0.000 0.312 175 C C -0.935 174.096 174.990 0.069 0.000 1.182 175 C CA -0.801 58.266 59.018 0.081 0.000 1.432 175 C CB 0.351 28.179 27.740 0.146 0.000 1.933 175 C HN 0.214 nan 8.230 nan 0.000 0.473 176 V N 3.371 123.361 119.914 0.126 0.000 2.459 176 V HA 0.922 5.047 4.120 0.009 0.000 0.295 176 V C 0.130 176.306 176.094 0.137 0.000 1.029 176 V CA -0.168 62.204 62.300 0.121 0.000 0.874 176 V CB 1.267 33.155 31.823 0.108 0.000 0.985 176 V HN 1.461 nan 8.190 nan 0.000 0.438 177 A N 5.640 128.542 122.820 0.137 0.000 2.664 177 A HA 0.808 5.133 4.320 0.009 0.000 0.338 177 A C -2.769 174.988 177.584 0.288 0.000 1.280 177 A CA -1.671 50.478 52.037 0.186 0.000 0.809 177 A CB 0.482 19.570 19.000 0.146 0.000 1.114 177 A HN 0.728 nan 8.150 nan 0.000 0.479 178 P HA 0.117 nan 4.420 nan 0.000 0.276 178 P C 0.717 178.117 177.300 0.167 0.000 1.253 178 P CA 0.262 63.447 63.100 0.141 0.000 0.766 178 P CB 1.188 32.927 31.700 0.065 0.000 0.845 179 S N 1.034 116.675 115.700 -0.098 0.000 2.575 179 S HA 0.021 4.496 4.470 0.009 0.000 0.237 179 S C 1.004 175.406 174.600 -0.330 0.000 0.975 179 S CA -0.309 57.562 58.200 -0.548 0.000 0.960 179 S CB -0.496 62.029 63.200 -1.125 0.000 0.822 179 S HN 0.421 nan 8.310 nan 0.000 0.472 180 D N 1.025 121.323 120.400 -0.170 0.000 2.213 180 D HA -0.087 4.558 4.640 0.009 0.000 0.205 180 D C 0.966 177.164 176.300 -0.169 0.000 0.961 180 D CA 0.378 54.292 54.000 -0.143 0.000 0.853 180 D CB -0.355 40.379 40.800 -0.110 0.000 0.967 180 D HN 0.271 nan 8.370 nan 0.000 0.496 181 M N -0.219 119.279 119.600 -0.171 0.000 2.856 181 M HA -0.188 4.297 4.480 0.009 0.000 0.189 181 M C -0.518 175.558 176.300 -0.374 0.000 0.612 181 M CA 0.408 55.594 55.300 -0.190 0.000 0.673 181 M CB -2.179 30.342 32.600 -0.132 0.000 2.440 181 M HN 0.173 nan 8.290 nan 0.000 0.437 182 I N 0.992 121.286 120.570 -0.460 0.000 2.395 182 I HA 0.120 4.295 4.170 0.009 0.000 0.289 182 I C 0.758 176.592 176.117 -0.471 0.000 1.023 182 I CA -0.538 60.290 61.300 -0.787 0.000 1.350 182 I CB 0.712 38.378 38.000 -0.557 0.000 1.409 182 I HN -0.004 nan 8.210 nan 0.000 0.507 183 D N 5.723 125.846 120.400 -0.461 0.000 2.662 183 D HA 0.044 4.689 4.640 0.009 0.000 0.233 183 D C 1.173 177.396 176.300 -0.129 0.000 1.129 183 D CA 1.480 55.368 54.000 -0.186 0.000 0.851 183 D CB 0.574 41.334 40.800 -0.068 0.000 1.152 183 D HN 0.922 nan 8.370 nan 0.000 0.507 184 G N 3.167 111.912 108.800 -0.091 0.000 2.162 184 G HA2 -0.382 3.583 3.960 0.009 0.000 0.260 184 G HA3 -0.382 3.583 3.960 0.009 0.000 0.260 184 G C 1.374 176.231 174.900 -0.071 0.000 0.976 184 G CA 0.668 45.729 45.100 -0.066 0.000 0.655 184 G HN 0.604 nan 8.290 nan 0.000 0.533 185 R N 0.463 120.907 120.500 -0.094 0.000 2.148 185 R HA 0.028 4.373 4.340 0.009 0.000 0.227 185 R C 2.140 178.405 176.300 -0.057 0.000 1.103 185 R CA 1.717 57.769 56.100 -0.081 0.000 0.983 185 R CB -0.457 29.784 30.300 -0.098 0.000 0.874 185 R HN 0.426 nan 8.270 nan 0.000 0.451 186 I N 1.764 122.304 120.570 -0.050 0.000 2.286 186 I HA -0.154 4.021 4.170 0.009 0.000 0.248 186 I C 2.767 178.862 176.117 -0.037 0.000 1.115 186 I CA 1.045 62.323 61.300 -0.037 0.000 1.392 186 I CB -1.190 36.790 38.000 -0.034 0.000 1.065 186 I HN 0.253 nan 8.210 nan 0.000 0.418 187 R N 1.017 121.495 120.500 -0.038 0.000 2.096 187 R HA -0.234 4.111 4.340 0.009 0.000 0.240 187 R C 1.843 178.124 176.300 -0.033 0.000 1.139 187 R CA 2.356 58.436 56.100 -0.033 0.000 0.952 187 R CB -0.139 30.143 30.300 -0.030 0.000 0.854 187 R HN 0.272 nan 8.270 nan 0.000 0.436 188 D N -0.065 120.313 120.400 -0.037 0.000 2.117 188 D HA -0.076 4.569 4.640 0.009 0.000 0.198 188 D C 1.865 178.143 176.300 -0.038 0.000 0.982 188 D CA 1.096 55.073 54.000 -0.037 0.000 0.828 188 D CB -0.006 40.768 40.800 -0.043 0.000 0.967 188 D HN 0.272 nan 8.370 nan 0.000 0.464 189 I N 0.332 120.878 120.570 -0.040 0.000 2.163 189 I HA -0.281 3.895 4.170 0.009 0.000 0.243 189 I C 2.204 178.303 176.117 -0.030 0.000 1.085 189 I CA 0.986 62.264 61.300 -0.037 0.000 1.347 189 I CB -0.093 37.888 38.000 -0.032 0.000 1.044 189 I HN -0.079 nan 8.210 nan 0.000 0.408 190 K N 1.063 121.446 120.400 -0.028 0.000 2.032 190 K HA -0.238 4.087 4.320 0.009 0.000 0.209 190 K C 2.177 178.766 176.600 -0.019 0.000 1.048 190 K CA 1.532 57.804 56.287 -0.025 0.000 0.927 190 K CB -0.231 32.250 32.500 -0.031 0.000 0.712 190 K HN -0.044 nan 8.250 nan 0.000 0.441 191 R N -0.072 120.416 120.500 -0.021 0.000 2.081 191 R HA -0.006 4.339 4.340 0.009 0.000 0.235 191 R C 2.181 178.472 176.300 -0.016 0.000 1.131 191 R CA 2.141 58.231 56.100 -0.017 0.000 0.960 191 R CB -1.241 29.048 30.300 -0.019 0.000 0.856 191 R HN 0.338 nan 8.270 nan 0.000 0.436 192 G N 0.322 109.108 108.800 -0.023 0.000 2.422 192 G HA2 -0.203 3.762 3.960 0.009 0.000 0.218 192 G HA3 -0.203 3.762 3.960 0.009 0.000 0.218 192 G C 1.447 176.337 174.900 -0.016 0.000 1.146 192 G CA 0.940 46.025 45.100 -0.024 0.000 0.769 192 G HN 0.347 nan 8.290 nan 0.000 0.547 193 L N -0.053 121.163 121.223 -0.013 0.000 2.156 193 L HA 0.085 4.431 4.340 0.009 0.000 0.208 193 L C 2.768 179.649 176.870 0.018 0.000 1.095 193 L CA 0.345 55.184 54.840 -0.002 0.000 0.770 193 L CB -0.253 41.805 42.059 -0.002 0.000 0.914 193 L HN 0.194 nan 8.230 nan 0.000 0.439 194 I N -0.083 120.496 120.570 0.015 0.000 2.202 194 I HA -0.266 3.909 4.170 0.009 0.000 0.242 194 I C 2.131 178.261 176.117 0.022 0.000 1.091 194 I CA 1.074 62.389 61.300 0.026 0.000 1.368 194 I CB -0.371 37.637 38.000 0.012 0.000 1.058 194 I HN 0.314 nan 8.210 nan 0.000 0.410 195 N N 1.137 119.842 118.700 0.007 0.000 2.289 195 N HA -0.110 4.635 4.740 0.009 0.000 0.184 195 N C 1.491 177.006 175.510 0.009 0.000 1.016 195 N CA 1.443 54.495 53.050 0.004 0.000 0.872 195 N CB -0.244 38.240 38.487 -0.005 0.000 0.973 195 N HN 0.337 nan 8.380 nan 0.000 0.433 196 A N 0.079 122.905 122.820 0.011 0.000 2.307 196 A HA 0.161 4.487 4.320 0.009 0.000 0.218 196 A C 0.216 177.822 177.584 0.038 0.000 1.228 196 A CA -0.207 51.839 52.037 0.014 0.000 0.857 196 A CB -0.707 18.293 19.000 -0.000 0.000 0.897 196 A HN 0.425 nan 8.150 nan 0.000 0.495 197 N N -1.566 117.170 118.700 0.061 0.000 2.735 197 N HA -0.162 4.583 4.740 0.009 0.000 0.248 197 N C 0.122 175.740 175.510 0.179 0.000 1.083 197 N CA 0.752 53.877 53.050 0.125 0.000 0.703 197 N CB -1.220 37.326 38.487 0.099 0.000 1.005 197 N HN 0.519 nan 8.380 nan 0.000 0.550 198 L N -1.780 119.499 121.223 0.092 0.000 3.086 198 L HA 0.367 4.712 4.340 0.009 0.000 0.274 198 L C 1.898 178.740 176.870 -0.047 0.000 1.184 198 L CA 0.246 55.067 54.840 -0.030 0.000 1.002 198 L CB 0.381 42.418 42.059 -0.036 0.000 1.383 198 L HN 0.315 nan 8.230 nan 0.000 0.582 199 A N 0.299 123.163 122.820 0.073 0.000 2.067 199 A HA -0.192 4.133 4.320 0.009 0.000 0.219 199 A C 1.883 179.509 177.584 0.070 0.000 1.158 199 A CA 1.629 53.699 52.037 0.054 0.000 0.661 199 A CB -0.776 18.261 19.000 0.062 0.000 0.801 199 A HN 0.720 nan 8.150 nan 0.000 0.452 200 H N -1.265 117.818 119.070 0.021 0.000 2.548 200 H HA 0.198 4.759 4.556 0.008 0.000 0.268 200 H C 1.283 176.644 175.328 0.055 0.000 0.975 200 H CA 1.023 57.089 56.048 0.030 0.000 1.195 200 H CB 0.151 29.927 29.762 0.024 0.000 1.397 200 H HN 0.494 nan 8.280 nan 0.000 0.572 201 K N 0.286 120.497 120.400 -0.315 0.000 2.501 201 K HA 0.184 4.510 4.320 0.009 0.000 0.204 201 K C -0.734 175.862 176.600 -0.008 0.000 1.067 201 K CA -0.266 55.931 56.287 -0.149 0.000 1.060 201 K CB 0.683 33.035 32.500 -0.248 0.000 0.873 201 K HN 0.055 nan 8.250 nan 0.000 0.540 202 T N 2.074 116.632 114.554 0.007 0.000 2.791 202 T HA 0.326 4.681 4.350 0.009 0.000 0.288 202 T C -1.243 173.543 174.700 0.144 0.000 0.999 202 T CA -0.503 61.642 62.100 0.075 0.000 0.952 202 T CB 0.641 69.524 68.868 0.024 0.000 0.938 202 T HN 0.186 nan 8.240 nan 0.000 0.444 203 F N 3.973 123.973 119.950 0.083 0.000 2.467 203 F HA 0.426 4.958 4.527 0.008 0.000 0.362 203 F C 0.002 175.839 175.800 0.061 0.000 1.090 203 F CA -0.454 57.600 58.000 0.091 0.000 1.202 203 F CB 0.611 39.710 39.000 0.165 0.000 1.113 203 F HN 0.232 nan 8.300 nan 0.000 0.541 204 V N 8.329 128.212 119.914 -0.052 0.000 2.334 204 V HA 0.147 4.273 4.120 0.009 0.000 0.267 204 V C -0.401 175.717 176.094 0.040 0.000 1.040 204 V CA -0.611 61.696 62.300 0.011 0.000 0.866 204 V CB 0.916 32.700 31.823 -0.065 0.000 1.019 204 V HN 0.541 nan 8.190 nan 0.000 0.468 205 L N 5.623 126.999 121.223 0.254 0.000 2.321 205 L HA 0.477 4.822 4.340 0.009 0.000 0.272 205 L C 0.442 177.365 176.870 0.089 0.000 1.050 205 L CA 0.550 55.547 54.840 0.261 0.000 0.893 205 L CB 1.216 43.447 42.059 0.286 0.000 1.272 205 L HN 0.600 nan 8.230 nan 0.000 0.435 206 S N 3.704 119.436 115.700 0.053 0.000 2.523 206 S HA 0.278 4.753 4.470 0.009 0.000 0.275 206 S C -0.275 174.347 174.600 0.036 0.000 1.281 206 S CA -0.316 57.918 58.200 0.057 0.000 1.050 206 S CB 0.207 63.426 63.200 0.032 0.000 0.937 206 S HN 0.423 nan 8.310 nan 0.000 0.492 207 Y N 4.109 124.413 120.300 0.007 0.000 2.529 207 Y HA 0.213 4.769 4.550 0.009 0.000 0.342 207 Y C 1.352 177.225 175.900 -0.045 0.000 1.249 207 Y CA 0.012 58.104 58.100 -0.013 0.000 1.810 207 Y CB -0.669 37.767 38.460 -0.040 0.000 1.653 207 Y HN 0.854 nan 8.280 nan 0.000 0.451 208 A N 2.272 125.128 122.820 0.061 0.000 2.021 208 A HA 0.374 4.699 4.320 0.009 0.000 0.216 208 A C 1.472 179.033 177.584 -0.038 0.000 1.163 208 A CA 0.761 52.803 52.037 0.010 0.000 0.676 208 A CB 0.050 19.052 19.000 0.003 0.000 0.818 208 A HN 0.536 nan 8.150 nan 0.000 0.453 209 A N 0.319 123.123 122.820 -0.027 0.000 2.938 209 A HA 0.530 4.855 4.320 0.009 0.000 0.344 209 A C -0.154 177.335 177.584 -0.158 0.000 1.142 209 A CA -0.443 51.508 52.037 -0.143 0.000 0.841 209 A CB -0.089 18.917 19.000 0.009 0.000 1.083 209 A HN 0.248 nan 8.150 nan 0.000 0.479 210 K N 2.240 122.507 120.400 -0.222 0.000 2.265 210 K HA 0.620 4.946 4.320 0.009 0.000 0.267 210 K C -1.572 174.870 176.600 -0.263 0.000 0.994 210 K CA -0.382 55.844 56.287 -0.102 0.000 0.860 210 K CB 0.608 33.089 32.500 -0.032 0.000 1.099 210 K HN 0.363 nan 8.250 nan 0.000 0.448 211 F N 1.229 121.113 119.950 -0.111 0.000 2.432 211 F HA 0.262 4.793 4.527 0.006 0.000 0.329 211 F C 1.006 176.841 175.800 0.058 0.000 1.076 211 F CA -0.407 57.509 58.000 -0.141 0.000 1.018 211 F CB 1.874 40.562 39.000 -0.520 0.000 1.201 211 F HN 0.390 nan 8.300 nan 0.000 0.489 212 S N 0.736 116.588 115.700 0.254 0.000 2.580 212 S HA 0.746 5.221 4.470 0.009 0.000 0.274 212 S C 0.097 174.836 174.600 0.233 0.000 1.329 212 S CA 0.434 58.797 58.200 0.272 0.000 1.036 212 S CB 0.451 63.751 63.200 0.167 0.000 0.919 212 S HN 1.071 nan 8.310 nan 0.000 0.515 213 G N 2.560 111.475 108.800 0.192 0.000 2.344 213 G HA2 0.063 4.028 3.960 0.009 0.000 0.282 213 G HA3 0.063 4.028 3.960 0.009 0.000 0.282 213 G C -0.304 174.579 174.900 -0.028 0.000 1.281 213 G CA -0.582 44.552 45.100 0.058 0.000 0.877 213 G HN 0.593 nan 8.290 nan 0.000 0.494 214 N N -0.568 118.075 118.700 -0.096 0.000 2.322 214 N HA 0.148 4.893 4.740 0.009 0.000 0.194 214 N C 1.120 176.524 175.510 -0.176 0.000 1.126 214 N CA -0.031 52.961 53.050 -0.097 0.000 0.845 214 N CB 0.008 38.443 38.487 -0.086 0.000 0.976 214 N HN 0.333 nan 8.380 nan 0.000 0.475 215 L N 0.268 121.283 121.223 -0.348 0.000 2.667 215 L HA 0.146 4.491 4.340 0.009 0.000 0.232 215 L C 0.414 177.105 176.870 -0.298 0.000 1.138 215 L CA -0.106 54.522 54.840 -0.355 0.000 0.921 215 L CB 0.092 41.901 42.059 -0.418 0.000 1.180 215 L HN 0.151 nan 8.230 nan 0.000 0.487 216 Y N -0.160 120.152 120.300 0.020 0.000 2.482 216 Y HA 0.198 4.753 4.550 0.008 0.000 0.270 216 Y C 2.255 178.208 175.900 0.089 0.000 1.152 216 Y CA -0.218 57.906 58.100 0.040 0.000 1.292 216 Y CB -0.741 37.733 38.460 0.023 0.000 1.070 216 Y HN 0.108 nan 8.280 nan 0.000 0.528 217 G N 2.189 111.090 108.800 0.168 0.000 2.875 217 G HA2 -0.313 3.652 3.960 0.009 0.000 0.220 217 G HA3 -0.313 3.652 3.960 0.009 0.000 0.220 217 G C -0.429 174.524 174.900 0.087 0.000 1.293 217 G CA 1.297 46.460 45.100 0.104 0.000 0.789 217 G HN 0.236 nan 8.290 nan 0.000 0.677 218 P HA -0.144 nan 4.420 nan 0.000 0.218 218 P C 1.559 178.830 177.300 -0.049 0.000 1.146 218 P CA 1.094 64.188 63.100 -0.010 0.000 0.820 218 P CB -0.138 31.565 31.700 0.005 0.000 0.778 219 F N 0.760 120.653 119.950 -0.095 0.000 2.113 219 F HA -0.132 4.401 4.527 0.010 0.000 0.297 219 F C 2.167 177.874 175.800 -0.156 0.000 1.103 219 F CA 1.385 59.305 58.000 -0.134 0.000 1.248 219 F CB -0.435 38.563 39.000 -0.002 0.000 0.999 219 F HN -0.295 nan 8.300 nan 0.000 0.475 220 R N 0.459 120.899 120.500 -0.099 0.000 2.139 220 R HA -0.188 4.157 4.340 0.009 0.000 0.243 220 R C 1.658 177.779 176.300 -0.299 0.000 1.145 220 R CA 1.684 57.669 56.100 -0.192 0.000 0.976 220 R CB -0.829 29.468 30.300 -0.006 0.000 0.866 220 R HN 0.413 nan 8.270 nan 0.000 0.449 221 D N 0.477 120.711 120.400 -0.276 0.000 2.120 221 D HA -0.045 4.600 4.640 0.009 0.000 0.202 221 D C 1.835 177.899 176.300 -0.394 0.000 0.972 221 D CA 1.324 55.160 54.000 -0.274 0.000 0.837 221 D CB -0.386 40.285 40.800 -0.214 0.000 0.989 221 D HN 0.158 nan 8.370 nan 0.000 0.469 222 A N 0.525 123.010 122.820 -0.558 0.000 2.024 222 A HA 0.013 4.339 4.320 0.009 0.000 0.220 222 A C 2.002 179.132 177.584 -0.756 0.000 1.164 222 A CA 2.171 53.709 52.037 -0.832 0.000 0.643 222 A CB -0.250 17.977 19.000 -1.288 0.000 0.806 222 A HN 0.257 nan 8.150 nan 0.000 0.451 223 A N -3.269 119.120 122.820 -0.718 0.000 2.508 223 A HA 0.399 4.725 4.320 0.009 0.000 0.250 223 A C 1.006 178.372 177.584 -0.364 0.000 1.208 223 A CA 0.675 52.398 52.037 -0.523 0.000 0.960 223 A CB -0.660 17.826 19.000 -0.856 0.000 1.099 223 A HN 0.924 nan 8.150 nan 0.000 0.542 224 C N 0.882 119.983 119.300 -0.331 0.000 4.274 224 C HA -0.161 4.304 4.460 0.009 0.000 0.297 224 C C 1.413 176.288 174.990 -0.192 0.000 1.446 224 C CA 0.840 59.724 59.018 -0.223 0.000 2.016 224 C CB -3.322 24.310 27.740 -0.180 0.000 1.273 224 C HN 0.745 nan 8.230 nan 0.000 0.782 225 S N -1.416 114.157 115.700 -0.211 0.000 2.618 225 S HA 0.495 4.970 4.470 0.009 0.000 0.242 225 S C 0.655 175.222 174.600 -0.055 0.000 0.972 225 S CA 0.451 58.576 58.200 -0.125 0.000 1.004 225 S CB 0.156 63.305 63.200 -0.085 0.000 0.778 225 S HN 1.172 nan 8.310 nan 0.000 0.459 226 A N 3.179 125.958 122.820 -0.068 0.000 2.492 226 A HA 0.481 4.807 4.320 0.009 0.000 0.254 226 A C -2.056 175.516 177.584 -0.020 0.000 1.091 226 A CA -1.066 50.953 52.037 -0.030 0.000 0.768 226 A CB -0.406 18.570 19.000 -0.041 0.000 1.028 226 A HN 0.247 nan 8.150 nan 0.000 0.498 227 P HA 0.219 nan 4.420 nan 0.000 0.270 227 P C -0.460 176.818 177.300 -0.038 0.000 1.227 227 P CA 0.047 63.159 63.100 0.021 0.000 0.788 227 P CB 0.559 32.330 31.700 0.118 0.000 0.926 228 S N 0.940 116.564 115.700 -0.127 0.000 2.672 228 S HA 0.442 4.917 4.470 0.009 0.000 0.291 228 S C -0.879 173.603 174.600 -0.198 0.000 1.145 228 S CA -0.670 57.459 58.200 -0.118 0.000 1.013 228 S CB 0.356 63.500 63.200 -0.093 0.000 1.017 228 S HN 0.658 nan 8.310 nan 0.000 0.487 229 N N 1.674 120.347 118.700 -0.044 0.000 2.596 229 N HA -0.013 4.732 4.740 0.009 0.000 0.274 229 N C 0.198 175.817 175.510 0.183 0.000 1.258 229 N CA 0.505 53.582 53.050 0.045 0.000 0.636 229 N CB -0.917 37.594 38.487 0.041 0.000 0.928 229 N HN 1.376 nan 8.380 nan 0.000 0.540 230 G N 1.921 110.794 108.800 0.122 0.000 2.575 230 G HA2 -0.282 3.683 3.960 0.009 0.000 0.267 230 G HA3 -0.282 3.683 3.960 0.009 0.000 0.267 230 G C -0.885 174.101 174.900 0.145 0.000 1.264 230 G CA 0.503 45.672 45.100 0.115 0.000 0.935 230 G HN 0.678 nan 8.290 nan 0.000 0.568 231 D N 0.173 120.628 120.400 0.091 0.000 2.414 231 D HA 0.524 5.169 4.640 0.009 0.000 0.241 231 D C 0.501 176.802 176.300 0.002 0.000 1.008 231 D CA -0.829 53.212 54.000 0.068 0.000 1.001 231 D CB 0.958 41.787 40.800 0.048 0.000 1.277 231 D HN 0.470 nan 8.370 nan 0.000 0.538 232 R N 0.672 121.176 120.500 0.008 0.000 2.721 232 R HA 0.145 4.491 4.340 0.009 0.000 0.296 232 R C 0.609 176.899 176.300 -0.018 0.000 1.174 232 R CA -0.165 55.914 56.100 -0.035 0.000 1.129 232 R CB 0.072 30.365 30.300 -0.011 0.000 1.316 232 R HN 0.274 nan 8.270 nan 0.000 0.571 233 K N -0.249 120.139 120.400 -0.021 0.000 2.418 233 K HA 0.068 4.393 4.320 0.009 0.000 0.195 233 K C 1.184 177.752 176.600 -0.053 0.000 1.035 233 K CA 0.352 56.634 56.287 -0.008 0.000 1.003 233 K CB 0.283 32.788 32.500 0.007 0.000 0.793 233 K HN 0.127 nan 8.250 nan 0.000 0.494 234 C N 0.037 119.260 119.300 -0.129 0.000 2.594 234 C HA 0.091 4.557 4.460 0.009 0.000 0.265 234 C C 1.368 176.147 174.990 -0.351 0.000 1.351 234 C CA 0.138 59.004 59.018 -0.253 0.000 1.744 234 C CB -0.725 26.813 27.740 -0.336 0.000 1.890 234 C HN 0.435 nan 8.230 nan 0.000 0.551 235 Y N -0.740 119.516 120.300 -0.073 0.000 2.572 235 Y HA 0.234 4.789 4.550 0.008 0.000 0.274 235 Y C 1.214 177.058 175.900 -0.092 0.000 1.135 235 Y CA -0.359 57.694 58.100 -0.080 0.000 1.230 235 Y CB -0.431 37.976 38.460 -0.088 0.000 1.293 235 Y HN 0.239 nan 8.280 nan 0.000 0.501 236 Q N 1.577 121.417 119.800 0.065 0.000 2.361 236 Q HA 0.190 4.535 4.340 0.009 0.000 0.276 236 Q C -0.492 175.494 176.000 -0.023 0.000 1.022 236 Q CA 0.062 55.861 55.803 -0.006 0.000 0.898 236 Q CB 0.782 29.527 28.738 0.011 0.000 1.246 236 Q HN 0.199 nan 8.270 nan 0.000 0.410 237 L N 4.656 125.793 121.223 -0.143 0.000 2.439 237 L HA 0.232 4.577 4.340 0.009 0.000 0.269 237 L C -1.939 174.967 176.870 0.060 0.000 1.179 237 L CA -1.986 52.760 54.840 -0.156 0.000 0.828 237 L CB 0.037 41.766 42.059 -0.550 0.000 1.106 237 L HN 0.392 nan 8.230 nan 0.000 0.467 238 P HA 0.149 nan 4.420 nan 0.000 0.276 238 P C -2.276 175.253 177.300 0.381 0.000 1.235 238 P CA -1.623 61.600 63.100 0.205 0.000 0.772 238 P CB 0.652 32.433 31.700 0.135 0.000 0.871 239 P HA -0.244 nan 4.420 nan 0.000 0.220 239 P C 1.257 178.725 177.300 0.281 0.000 1.155 239 P CA 2.386 65.711 63.100 0.374 0.000 0.880 239 P CB -0.368 31.483 31.700 0.251 0.000 0.790 240 A N -1.043 121.905 122.820 0.213 0.000 2.238 240 A HA 0.239 4.564 4.320 0.009 0.000 0.208 240 A C 1.612 179.315 177.584 0.198 0.000 1.177 240 A CA 0.622 52.756 52.037 0.163 0.000 0.804 240 A CB -1.053 18.013 19.000 0.110 0.000 0.823 240 A HN 0.243 nan 8.150 nan 0.000 0.482 241 G N 0.015 108.984 108.800 0.282 0.000 3.213 241 G HA2 0.240 4.205 3.960 0.009 0.000 0.263 241 G HA3 0.240 4.205 3.960 0.009 0.000 0.263 241 G C 0.874 175.933 174.900 0.265 0.000 0.829 241 G CA 0.047 45.285 45.100 0.229 0.000 1.983 241 G HN 0.566 nan 8.290 nan 0.000 0.616 242 R N 0.718 121.348 120.500 0.217 0.000 2.081 242 R HA -0.058 4.287 4.340 0.009 0.000 0.235 242 R C 2.474 178.862 176.300 0.147 0.000 1.131 242 R CA 1.760 57.982 56.100 0.204 0.000 0.960 242 R CB -0.442 29.944 30.300 0.144 0.000 0.856 242 R HN 0.394 nan 8.270 nan 0.000 0.436 243 G N 1.329 110.194 108.800 0.108 0.000 2.421 243 G HA2 -0.236 3.729 3.960 0.009 0.000 0.216 243 G HA3 -0.236 3.729 3.960 0.009 0.000 0.216 243 G C 1.497 176.436 174.900 0.065 0.000 1.171 243 G CA 0.834 45.979 45.100 0.076 0.000 0.775 243 G HN 0.254 nan 8.290 nan 0.000 0.543 244 L N 0.702 121.965 121.223 0.066 0.000 2.046 244 L HA -0.039 4.306 4.340 0.009 0.000 0.208 244 L C 3.435 180.313 176.870 0.013 0.000 1.077 244 L CA 1.046 55.907 54.840 0.034 0.000 0.747 244 L CB -0.430 41.645 42.059 0.026 0.000 0.896 244 L HN 0.297 nan 8.230 nan 0.000 0.432 245 A N 0.245 123.087 122.820 0.036 0.000 1.908 245 A HA -0.240 4.086 4.320 0.009 0.000 0.218 245 A C 2.376 179.990 177.584 0.049 0.000 1.181 245 A CA 1.766 53.816 52.037 0.021 0.000 0.627 245 A CB -0.531 18.584 19.000 0.192 0.000 0.818 245 A HN 0.340 nan 8.150 nan 0.000 0.445 246 R N -0.803 119.741 120.500 0.073 0.000 2.091 246 R HA -0.107 4.238 4.340 0.009 0.000 0.238 246 R C 2.444 178.764 176.300 0.033 0.000 1.136 246 R CA 1.653 57.788 56.100 0.057 0.000 0.959 246 R CB -0.303 30.034 30.300 0.060 0.000 0.856 246 R HN 0.504 nan 8.270 nan 0.000 0.437 247 R N 0.161 120.677 120.500 0.026 0.000 2.092 247 R HA -0.021 4.324 4.340 0.009 0.000 0.231 247 R C 2.310 178.611 176.300 0.003 0.000 1.119 247 R CA 1.189 57.298 56.100 0.015 0.000 0.970 247 R CB -0.255 30.055 30.300 0.016 0.000 0.864 247 R HN 0.208 nan 8.270 nan 0.000 0.440 248 A N 1.138 123.954 122.820 -0.007 0.000 1.930 248 A HA -0.097 4.228 4.320 0.009 0.000 0.217 248 A C 2.127 179.702 177.584 -0.015 0.000 1.175 248 A CA 1.007 53.030 52.037 -0.024 0.000 0.627 248 A CB -0.408 18.559 19.000 -0.055 0.000 0.815 248 A HN 0.155 nan 8.150 nan 0.000 0.443 249 L N -0.735 120.488 121.223 -0.001 0.000 2.017 249 L HA -0.211 4.134 4.340 0.009 0.000 0.208 249 L C 2.681 179.553 176.870 0.004 0.000 1.073 249 L CA 1.925 56.769 54.840 0.008 0.000 0.745 249 L CB -0.446 41.630 42.059 0.027 0.000 0.894 249 L HN 0.620 nan 8.230 nan 0.000 0.432 250 E N 0.448 120.651 120.200 0.006 0.000 2.051 250 E HA -0.287 4.068 4.350 0.009 0.000 0.192 250 E C 2.372 178.969 176.600 -0.005 0.000 0.991 250 E CA 1.221 57.622 56.400 0.003 0.000 0.799 250 E CB -0.011 29.693 29.700 0.007 0.000 0.748 250 E HN 0.299 nan 8.360 nan 0.000 0.449 251 R N 0.408 120.904 120.500 -0.007 0.000 2.080 251 R HA -0.179 4.167 4.340 0.009 0.000 0.236 251 R C 1.639 177.927 176.300 -0.020 0.000 1.137 251 R CA 2.205 58.297 56.100 -0.014 0.000 0.943 251 R CB -0.271 30.019 30.300 -0.016 0.000 0.846 251 R HN 0.157 nan 8.270 nan 0.000 0.431 252 D N 0.378 120.766 120.400 -0.021 0.000 2.178 252 D HA -0.187 4.459 4.640 0.009 0.000 0.201 252 D C 1.838 178.121 176.300 -0.029 0.000 0.980 252 D CA 1.296 55.280 54.000 -0.025 0.000 0.842 252 D CB -0.204 40.584 40.800 -0.020 0.000 0.948 252 D HN 0.337 nan 8.370 nan 0.000 0.472 253 M N 0.044 119.630 119.600 -0.024 0.000 2.159 253 M HA -0.166 4.320 4.480 0.009 0.000 0.263 253 M C 2.091 178.372 176.300 -0.031 0.000 1.063 253 M CA 1.195 56.477 55.300 -0.030 0.000 1.110 253 M CB 0.077 32.665 32.600 -0.019 0.000 1.374 253 M HN -0.097 nan 8.290 nan 0.000 0.411 254 S N 0.126 115.812 115.700 -0.024 0.000 2.402 254 S HA -0.113 4.362 4.470 0.009 0.000 0.229 254 S C 1.419 176.003 174.600 -0.026 0.000 1.021 254 S CA 1.246 59.432 58.200 -0.022 0.000 0.974 254 S CB -0.286 62.904 63.200 -0.015 0.000 0.800 254 S HN 0.623 nan 8.310 nan 0.000 0.484 255 E N -0.498 119.685 120.200 -0.029 0.000 2.489 255 E HA 0.208 4.563 4.350 0.009 0.000 0.193 255 E C 1.070 177.647 176.600 -0.039 0.000 1.057 255 E CA 0.360 56.741 56.400 -0.032 0.000 0.866 255 E CB 0.174 29.855 29.700 -0.032 0.000 0.916 255 E HN 0.635 nan 8.360 nan 0.000 0.500 256 G N 0.845 109.615 108.800 -0.048 0.000 2.205 256 G HA2 -0.198 3.768 3.960 0.009 0.000 0.180 256 G HA3 -0.198 3.768 3.960 0.009 0.000 0.180 256 G C 0.329 175.170 174.900 -0.097 0.000 1.004 256 G CA -0.257 44.804 45.100 -0.065 0.000 0.670 256 G HN 0.380 nan 8.290 nan 0.000 0.496 257 A N 0.547 123.312 122.820 -0.091 0.000 2.520 257 A HA 0.489 4.814 4.320 0.009 0.000 0.245 257 A C 1.107 178.562 177.584 -0.214 0.000 1.072 257 A CA 0.950 52.911 52.037 -0.126 0.000 0.761 257 A CB 0.237 19.195 19.000 -0.069 0.000 1.004 257 A HN 0.253 nan 8.150 nan 0.000 0.499 258 D N 1.519 121.660 120.400 -0.432 0.000 2.348 258 D HA 0.181 4.826 4.640 0.009 0.000 0.211 258 D C 0.824 176.813 176.300 -0.519 0.000 0.998 258 D CA 1.450 55.034 54.000 -0.694 0.000 0.873 258 D CB 0.501 40.401 40.800 -1.499 0.000 0.925 258 D HN 0.717 nan 8.370 nan 0.000 0.524 259 G N 0.749 109.420 108.800 -0.215 0.000 2.646 259 G HA2 0.510 4.475 3.960 0.009 0.000 0.291 259 G HA3 0.510 4.475 3.960 0.009 0.000 0.291 259 G C -1.589 173.378 174.900 0.111 0.000 1.445 259 G CA -0.757 44.454 45.100 0.184 0.000 0.814 259 G HN 0.074 nan 8.290 nan 0.000 0.495 260 I N -2.036 118.584 120.570 0.082 0.000 2.865 260 I HA 0.828 5.003 4.170 0.009 0.000 0.302 260 I C -1.069 175.042 176.117 -0.011 0.000 1.140 260 I CA -1.385 59.931 61.300 0.027 0.000 1.021 260 I CB 2.233 40.245 38.000 0.020 0.000 1.233 260 I HN 0.437 nan 8.210 nan 0.000 0.427 261 I N 4.380 124.910 120.570 -0.066 0.000 2.441 261 I HA 0.563 4.738 4.170 0.009 0.000 0.295 261 I C -0.824 175.284 176.117 -0.014 0.000 0.994 261 I CA -1.151 60.081 61.300 -0.113 0.000 1.144 261 I CB 2.065 39.837 38.000 -0.379 0.000 1.314 261 I HN 0.352 nan 8.210 nan 0.000 0.445 262 V N 6.203 126.135 119.914 0.031 0.000 2.398 262 V HA 0.470 4.596 4.120 0.009 0.000 0.286 262 V C -0.204 175.975 176.094 0.142 0.000 1.026 262 V CA -0.602 61.765 62.300 0.112 0.000 0.868 262 V CB 1.574 33.478 31.823 0.135 0.000 0.982 262 V HN 0.677 nan 8.190 nan 0.000 0.443 263 K N 6.573 127.091 120.400 0.196 0.000 2.535 263 K HA 0.565 4.890 4.320 0.009 0.000 0.250 263 K C -2.993 173.713 176.600 0.177 0.000 0.948 263 K CA -1.661 54.750 56.287 0.207 0.000 0.796 263 K CB 3.174 35.807 32.500 0.222 0.000 1.216 263 K HN 0.326 nan 8.250 nan 0.000 0.432 264 P HA 0.093 nan 4.420 nan 0.000 0.288 264 P C -0.126 177.373 177.300 0.331 0.000 1.291 264 P CA -0.263 62.989 63.100 0.254 0.000 0.766 264 P CB 0.666 32.533 31.700 0.279 0.000 1.242 265 S N -2.838 113.054 115.700 0.321 0.000 3.036 265 S HA 0.004 4.479 4.470 0.009 0.000 0.194 265 S C 1.869 176.671 174.600 0.337 0.000 0.797 265 S CA 0.623 58.909 58.200 0.143 0.000 0.822 265 S CB -1.621 61.325 63.200 -0.423 0.000 0.810 265 S HN 0.296 nan 8.310 nan 0.000 0.629 266 T N 2.276 117.151 114.554 0.535 0.000 2.653 266 T HA -0.062 4.293 4.350 0.009 0.000 0.268 266 T C 1.196 175.915 174.700 0.031 0.000 1.035 266 T CA 1.971 64.285 62.100 0.357 0.000 1.154 266 T CB -0.718 68.351 68.868 0.335 0.000 0.862 266 T HN 0.367 nan 8.240 nan 0.000 0.441 267 F N -0.425 119.545 119.950 0.033 0.000 2.699 267 F HA 0.147 4.679 4.527 0.009 0.000 0.298 267 F C 0.780 176.109 175.800 -0.785 0.000 1.154 267 F CA 0.246 58.052 58.000 -0.322 0.000 1.457 267 F CB -0.229 38.570 39.000 -0.335 0.000 1.106 267 F HN 0.250 nan 8.300 nan 0.000 0.585 268 Y N -1.511 118.829 120.300 0.067 0.000 2.715 268 Y HA 0.268 4.823 4.550 0.007 0.000 0.255 268 Y C 1.265 177.171 175.900 0.009 0.000 1.139 268 Y CA -0.403 57.664 58.100 -0.055 0.000 1.151 268 Y CB -0.331 38.048 38.460 -0.135 0.000 1.201 268 Y HN -0.083 nan 8.280 nan 0.000 0.556 269 L N 0.502 121.773 121.223 0.080 0.000 2.127 269 L HA -0.242 4.103 4.340 0.009 0.000 0.211 269 L C 2.181 179.098 176.870 0.079 0.000 1.089 269 L CA 1.721 56.623 54.840 0.104 0.000 0.757 269 L CB -0.260 41.847 42.059 0.080 0.000 0.899 269 L HN 0.419 nan 8.230 nan 0.000 0.434 270 D N 0.273 120.700 120.400 0.044 0.000 2.178 270 D HA -0.204 4.441 4.640 0.009 0.000 0.201 270 D C 2.007 178.360 176.300 0.087 0.000 0.980 270 D CA 1.116 55.145 54.000 0.048 0.000 0.842 270 D CB -0.147 40.665 40.800 0.021 0.000 0.948 270 D HN 0.265 nan 8.370 nan 0.000 0.472 271 I N 0.784 121.431 120.570 0.129 0.000 2.439 271 I HA -0.114 4.061 4.170 0.009 0.000 0.251 271 I C 2.650 178.860 176.117 0.155 0.000 1.139 271 I CA 0.545 61.955 61.300 0.183 0.000 1.438 271 I CB -0.777 37.401 38.000 0.298 0.000 1.085 271 I HN 0.026 nan 8.210 nan 0.000 0.427 272 M N 0.016 119.699 119.600 0.138 0.000 2.117 272 M HA -0.236 4.249 4.480 0.009 0.000 0.262 272 M C 2.382 178.733 176.300 0.084 0.000 1.065 272 M CA 1.672 57.036 55.300 0.106 0.000 1.114 272 M CB -0.377 32.285 32.600 0.104 0.000 1.361 272 M HN 0.054 nan 8.290 nan 0.000 0.408 273 R N 0.969 121.516 120.500 0.078 0.000 2.081 273 R HA -0.136 4.209 4.340 0.009 0.000 0.235 273 R C 1.493 177.829 176.300 0.059 0.000 1.131 273 R CA 1.837 57.974 56.100 0.060 0.000 0.960 273 R CB -0.887 29.443 30.300 0.050 0.000 0.856 273 R HN 0.306 nan 8.270 nan 0.000 0.436 274 D N 0.145 120.587 120.400 0.071 0.000 2.092 274 D HA -0.164 4.482 4.640 0.009 0.000 0.193 274 D C 1.688 178.026 176.300 0.064 0.000 0.994 274 D CA 2.036 56.079 54.000 0.071 0.000 0.828 274 D CB -0.417 40.438 40.800 0.091 0.000 0.963 274 D HN 0.372 nan 8.370 nan 0.000 0.450 275 A N 0.935 123.799 122.820 0.073 0.000 1.940 275 A HA -0.209 4.117 4.320 0.009 0.000 0.219 275 A C 2.313 179.925 177.584 0.047 0.000 1.176 275 A CA 2.580 54.654 52.037 0.061 0.000 0.631 275 A CB -0.689 18.352 19.000 0.068 0.000 0.814 275 A HN 0.352 nan 8.150 nan 0.000 0.446 276 S N -0.476 115.252 115.700 0.047 0.000 2.442 276 S HA -0.140 4.336 4.470 0.009 0.000 0.236 276 S C 1.484 176.103 174.600 0.032 0.000 1.007 276 S CA 1.390 59.613 58.200 0.038 0.000 0.965 276 S CB -0.202 63.022 63.200 0.039 0.000 0.773 276 S HN 0.581 nan 8.310 nan 0.000 0.504 277 E N 1.531 121.751 120.200 0.034 0.000 2.057 277 E HA 0.233 4.588 4.350 0.009 0.000 0.190 277 E C 2.149 178.765 176.600 0.026 0.000 0.969 277 E CA 0.655 57.072 56.400 0.028 0.000 0.812 277 E CB -0.638 29.079 29.700 0.029 0.000 0.777 277 E HN 0.554 nan 8.360 nan 0.000 0.455 278 I N 0.704 121.292 120.570 0.030 0.000 2.179 278 I HA -0.214 3.962 4.170 0.009 0.000 0.242 278 I C 1.230 177.359 176.117 0.020 0.000 1.088 278 I CA 0.890 62.205 61.300 0.025 0.000 1.357 278 I CB -0.002 38.016 38.000 0.030 0.000 1.051 278 I HN -0.001 nan 8.210 nan 0.000 0.409 279 C N 1.736 121.049 119.300 0.023 0.000 2.352 279 C HA 0.131 4.597 4.460 0.009 0.000 0.321 279 C C 2.075 177.077 174.990 0.020 0.000 1.407 279 C CA -0.906 58.123 59.018 0.019 0.000 1.783 279 C CB -1.774 25.979 27.740 0.021 0.000 2.698 279 C HN 0.465 nan 8.230 nan 0.000 0.555 280 K N 0.279 120.690 120.400 0.019 0.000 2.211 280 K HA -0.136 4.189 4.320 0.009 0.000 0.204 280 K C 0.517 177.127 176.600 0.016 0.000 1.047 280 K CA 1.542 57.840 56.287 0.018 0.000 0.935 280 K CB -0.076 32.434 32.500 0.016 0.000 0.728 280 K HN 0.344 nan 8.250 nan 0.000 0.452 281 D N 0.883 121.291 120.400 0.013 0.000 2.328 281 D HA 0.157 4.802 4.640 0.009 0.000 0.221 281 D C 0.064 176.374 176.300 0.016 0.000 1.072 281 D CA 0.299 54.306 54.000 0.012 0.000 0.850 281 D CB 0.206 41.009 40.800 0.005 0.000 0.922 281 D HN 0.224 nan 8.370 nan 0.000 0.516 282 L N 0.818 122.054 121.223 0.023 0.000 2.362 282 L HA 0.404 4.749 4.340 0.009 0.000 0.271 282 L C -2.429 174.477 176.870 0.059 0.000 1.002 282 L CA -2.242 52.621 54.840 0.038 0.000 0.818 282 L CB 1.929 44.001 42.059 0.022 0.000 1.298 282 L HN -0.397 nan 8.230 nan 0.000 0.420 283 P HA 0.151 nan 4.420 nan 0.000 0.264 283 P C -0.841 176.503 177.300 0.073 0.000 1.193 283 P CA 0.387 63.539 63.100 0.087 0.000 0.763 283 P CB 0.410 32.185 31.700 0.127 0.000 0.810 284 I N 3.075 123.667 120.570 0.036 0.000 2.404 284 I HA 0.312 4.487 4.170 0.009 0.000 0.293 284 I C 0.014 176.127 176.117 -0.007 0.000 0.992 284 I CA -0.674 60.639 61.300 0.023 0.000 1.149 284 I CB 1.517 39.534 38.000 0.028 0.000 1.315 284 I HN 0.336 nan 8.210 nan 0.000 0.446 285 C N 6.017 125.300 119.300 -0.028 0.000 2.417 285 C HA 0.841 5.306 4.460 0.009 0.000 0.324 285 C C 0.402 175.333 174.990 -0.099 0.000 1.240 285 C CA -0.271 58.702 59.018 -0.075 0.000 1.632 285 C CB 0.539 28.221 27.740 -0.096 0.000 2.241 285 C HN 0.850 nan 8.230 nan 0.000 0.499 286 A N 4.762 127.476 122.820 -0.178 0.000 2.301 286 A HA 0.574 4.899 4.320 0.009 0.000 0.312 286 A C -1.244 176.184 177.584 -0.260 0.000 1.182 286 A CA -0.297 51.553 52.037 -0.311 0.000 0.826 286 A CB 0.342 18.890 19.000 -0.752 0.000 1.134 286 A HN 0.995 nan 8.150 nan 0.000 0.501 287 Y N 2.629 122.791 120.300 -0.230 0.000 2.369 287 Y HA 0.228 4.783 4.550 0.008 0.000 0.337 287 Y C 0.512 176.386 175.900 -0.044 0.000 0.961 287 Y CA -0.250 57.787 58.100 -0.106 0.000 1.186 287 Y CB 0.538 39.014 38.460 0.028 0.000 1.139 287 Y HN 0.792 nan 8.280 nan 0.000 0.494 288 H N 7.112 126.172 119.070 -0.018 0.000 3.205 288 H HA 0.233 4.795 4.556 0.009 0.000 0.262 288 H C -0.170 175.435 175.328 0.462 0.000 1.333 288 H CA -0.462 55.705 56.048 0.198 0.000 1.499 288 H CB 0.073 29.974 29.762 0.232 0.000 1.609 288 H HN 0.640 nan 8.280 nan 0.000 0.498 289 V N 2.586 122.748 119.914 0.414 0.000 3.264 289 V HA 0.035 4.160 4.120 0.009 0.000 0.304 289 V C 1.456 177.790 176.094 0.399 0.000 1.086 289 V CA 0.289 62.874 62.300 0.476 0.000 1.090 289 V CB 1.323 33.304 31.823 0.263 0.000 1.112 289 V HN 0.804 nan 8.190 nan 0.000 0.472 290 S N 1.672 117.638 115.700 0.443 0.000 2.370 290 S HA -0.089 4.387 4.470 0.009 0.000 0.226 290 S C 1.917 176.649 174.600 0.220 0.000 1.033 290 S CA 1.355 59.733 58.200 0.297 0.000 1.011 290 S CB -1.445 61.879 63.200 0.206 0.000 0.852 290 S HN 1.558 nan 8.310 nan 0.000 0.457 291 G N 1.356 110.237 108.800 0.135 0.000 2.432 291 G HA2 -0.116 3.850 3.960 0.009 0.000 0.219 291 G HA3 -0.116 3.850 3.960 0.009 0.000 0.219 291 G C 1.382 176.324 174.900 0.069 0.000 1.135 291 G CA 0.753 45.887 45.100 0.056 0.000 0.767 291 G HN 0.657 nan 8.290 nan 0.000 0.550 292 E N -0.772 119.482 120.200 0.090 0.000 2.046 292 E HA -0.109 4.246 4.350 0.009 0.000 0.190 292 E C 2.052 178.758 176.600 0.177 0.000 0.982 292 E CA 0.879 57.377 56.400 0.164 0.000 0.800 292 E CB -0.271 29.576 29.700 0.245 0.000 0.756 292 E HN 0.598 nan 8.360 nan 0.000 0.449 293 Y N 1.144 121.394 120.300 -0.083 0.000 2.200 293 Y HA -0.180 4.375 4.550 0.008 0.000 0.290 293 Y C 2.170 178.225 175.900 0.258 0.000 1.137 293 Y CA 1.435 59.608 58.100 0.123 0.000 1.163 293 Y CB -0.150 38.451 38.460 0.234 0.000 0.988 293 Y HN -0.012 nan 8.280 nan 0.000 0.518 294 A N 0.716 123.639 122.820 0.171 0.000 1.968 294 A HA -0.160 4.165 4.320 0.009 0.000 0.217 294 A C 2.405 180.028 177.584 0.066 0.000 1.169 294 A CA 1.478 53.551 52.037 0.059 0.000 0.638 294 A CB -0.853 18.198 19.000 0.086 0.000 0.812 294 A HN 0.709 nan 8.150 nan 0.000 0.446 295 M N -0.402 119.256 119.600 0.098 0.000 2.117 295 M HA -0.089 4.396 4.480 0.009 0.000 0.262 295 M C 1.792 178.156 176.300 0.107 0.000 1.065 295 M CA 1.612 56.976 55.300 0.106 0.000 1.114 295 M CB -0.288 32.399 32.600 0.146 0.000 1.361 295 M HN 0.393 nan 8.290 nan 0.000 0.408 296 L N -0.724 120.571 121.223 0.121 0.000 2.017 296 L HA -0.270 4.075 4.340 0.009 0.000 0.208 296 L C 2.753 179.599 176.870 -0.040 0.000 1.073 296 L CA 1.330 56.211 54.840 0.068 0.000 0.745 296 L CB -1.483 40.650 42.059 0.122 0.000 0.894 296 L HN 0.447 nan 8.230 nan 0.000 0.432 297 H N -0.234 118.786 119.070 -0.082 0.000 2.321 297 H HA -0.127 4.434 4.556 0.009 0.000 0.300 297 H C 2.235 177.537 175.328 -0.044 0.000 1.087 297 H CA 1.668 57.654 56.048 -0.103 0.000 1.319 297 H CB 0.054 29.686 29.762 -0.218 0.000 1.379 297 H HN 0.353 nan 8.280 nan 0.000 0.501 298 A N 1.055 123.931 122.820 0.093 0.000 1.858 298 A HA -0.114 4.211 4.320 0.009 0.000 0.216 298 A C 2.714 180.325 177.584 0.045 0.000 1.190 298 A CA 1.912 53.984 52.037 0.058 0.000 0.617 298 A CB -0.943 18.083 19.000 0.044 0.000 0.827 298 A HN 0.447 nan 8.150 nan 0.000 0.443 299 A N -0.246 122.600 122.820 0.043 0.000 1.940 299 A HA 0.141 4.467 4.320 0.009 0.000 0.219 299 A C 2.481 180.077 177.584 0.020 0.000 1.176 299 A CA 2.176 54.234 52.037 0.034 0.000 0.631 299 A CB -0.983 18.042 19.000 0.043 0.000 0.814 299 A HN 1.038 nan 8.150 nan 0.000 0.446 300 A N 0.872 123.698 122.820 0.012 0.000 1.845 300 A HA -0.199 4.127 4.320 0.009 0.000 0.215 300 A C 1.992 179.587 177.584 0.018 0.000 1.195 300 A CA 1.727 53.764 52.037 -0.000 0.000 0.616 300 A CB -0.723 18.257 19.000 -0.033 0.000 0.832 300 A HN 0.764 nan 8.150 nan 0.000 0.443 301 E N -0.249 119.975 120.200 0.039 0.000 2.409 301 E HA -0.177 4.178 4.350 0.009 0.000 0.198 301 E C 1.549 178.164 176.600 0.025 0.000 1.024 301 E CA 1.377 57.800 56.400 0.038 0.000 0.861 301 E CB -0.211 29.519 29.700 0.050 0.000 0.788 301 E HN 0.562 nan 8.360 nan 0.000 0.521 302 K N 0.388 120.801 120.400 0.022 0.000 2.444 302 K HA 0.064 4.389 4.320 0.009 0.000 0.193 302 K C 1.197 177.804 176.600 0.012 0.000 1.024 302 K CA 0.875 57.172 56.287 0.017 0.000 1.077 302 K CB 0.032 32.543 32.500 0.018 0.000 0.833 302 K HN 0.272 nan 8.250 nan 0.000 0.517 303 G N -0.395 108.411 108.800 0.010 0.000 2.179 303 G HA2 -0.292 3.673 3.960 0.009 0.000 0.260 303 G HA3 -0.292 3.673 3.960 0.009 0.000 0.260 303 G C 0.851 175.752 174.900 0.001 0.000 0.977 303 G CA 0.436 45.538 45.100 0.004 0.000 0.641 303 G HN 0.156 nan 8.290 nan 0.000 0.533 304 V N 0.004 119.921 119.914 0.005 0.000 2.343 304 V HA 0.129 4.255 4.120 0.009 0.000 0.247 304 V C 1.765 177.858 176.094 -0.001 0.000 1.051 304 V CA 2.211 64.514 62.300 0.005 0.000 1.036 304 V CB -0.598 31.233 31.823 0.013 0.000 0.654 304 V HN 1.436 nan 8.190 nan 0.000 0.451 305 V N -2.664 117.248 119.914 -0.004 0.000 3.160 305 V HA 0.685 4.810 4.120 0.009 0.000 0.310 305 V C -1.276 174.804 176.094 -0.024 0.000 1.181 305 V CA -1.191 61.101 62.300 -0.014 0.000 1.047 305 V CB 2.138 33.956 31.823 -0.009 0.000 1.068 305 V HN 0.185 nan 8.190 nan 0.000 0.441 306 D N 0.402 120.778 120.400 -0.039 0.000 2.225 306 D HA 0.397 5.042 4.640 0.009 0.000 0.248 306 D C 0.623 176.880 176.300 -0.073 0.000 1.096 306 D CA -0.414 53.553 54.000 -0.056 0.000 0.863 306 D CB 1.784 42.539 40.800 -0.074 0.000 1.156 306 D HN 0.669 nan 8.370 nan 0.000 0.450 307 L N 4.865 126.043 121.223 -0.075 0.000 1.970 307 L HA -0.080 4.265 4.340 0.009 0.000 0.212 307 L C 2.087 178.882 176.870 -0.125 0.000 1.071 307 L CA 1.875 56.659 54.840 -0.094 0.000 0.751 307 L CB -0.590 41.421 42.059 -0.080 0.000 0.889 307 L HN 0.594 nan 8.230 nan 0.000 0.432 308 K N -1.600 118.655 120.400 -0.241 0.000 2.097 308 K HA -0.170 4.156 4.320 0.009 0.000 0.206 308 K C 1.828 178.223 176.600 -0.341 0.000 1.049 308 K CA 1.898 57.792 56.287 -0.654 0.000 0.933 308 K CB -0.154 31.749 32.500 -0.994 0.000 0.717 308 K HN 0.457 nan 8.250 nan 0.000 0.442 309 T N 1.386 115.815 114.554 -0.209 0.000 2.737 309 T HA -0.144 4.212 4.350 0.009 0.000 0.265 309 T C 1.704 176.385 174.700 -0.032 0.000 1.038 309 T CA 1.253 63.287 62.100 -0.110 0.000 1.144 309 T CB -0.149 68.655 68.868 -0.107 0.000 0.866 309 T HN 0.176 nan 8.240 nan 0.000 0.434 310 I N 1.430 121.976 120.570 -0.040 0.000 2.546 310 I HA 0.139 4.314 4.170 0.009 0.000 0.255 310 I C 2.359 178.492 176.117 0.027 0.000 1.163 310 I CA 0.116 61.416 61.300 -0.000 0.000 1.457 310 I CB -0.787 37.217 38.000 0.006 0.000 1.092 310 I HN 0.159 nan 8.210 nan 0.000 0.434 311 A N 0.033 122.854 122.820 0.001 0.000 1.858 311 A HA -0.213 4.112 4.320 0.009 0.000 0.216 311 A C 2.213 179.832 177.584 0.058 0.000 1.190 311 A CA 1.848 53.879 52.037 -0.009 0.000 0.617 311 A CB -1.295 17.646 19.000 -0.098 0.000 0.827 311 A HN 0.399 nan 8.150 nan 0.000 0.443 312 F N -0.206 119.766 119.950 0.037 0.000 2.134 312 F HA -0.126 4.406 4.527 0.008 0.000 0.299 312 F C 2.402 178.208 175.800 0.009 0.000 1.097 312 F CA 1.820 59.887 58.000 0.112 0.000 1.264 312 F CB -0.181 38.827 39.000 0.013 0.000 1.001 312 F HN 0.399 nan 8.300 nan 0.000 0.479 313 E N 0.294 120.572 120.200 0.130 0.000 2.038 313 E HA -0.237 4.118 4.350 0.009 0.000 0.195 313 E C 2.318 178.878 176.600 -0.068 0.000 1.000 313 E CA 1.946 58.361 56.400 0.025 0.000 0.803 313 E CB -0.126 29.573 29.700 -0.002 0.000 0.750 313 E HN 0.384 nan 8.360 nan 0.000 0.448 314 S N -0.370 115.278 115.700 -0.088 0.000 2.368 314 S HA -0.197 4.278 4.470 0.009 0.000 0.225 314 S C 1.842 175.971 174.600 -0.785 0.000 1.030 314 S CA 1.396 59.419 58.200 -0.296 0.000 0.999 314 S CB -0.592 62.541 63.200 -0.110 0.000 0.844 314 S HN 0.370 nan 8.310 nan 0.000 0.459 315 H N 1.340 119.980 119.070 -0.717 0.000 2.462 315 H HA 0.226 4.788 4.556 0.009 0.000 0.292 315 H C 2.330 177.353 175.328 -0.508 0.000 1.049 315 H CA 1.352 56.886 56.048 -0.858 0.000 1.334 315 H CB -0.443 29.016 29.762 -0.505 0.000 1.404 315 H HN 0.528 nan 8.280 nan 0.000 0.544 316 Q N -0.414 119.293 119.800 -0.155 0.000 2.167 316 Q HA -0.062 4.283 4.340 0.009 0.000 0.202 316 Q C 2.500 178.435 176.000 -0.108 0.000 0.970 316 Q CA 1.029 56.794 55.803 -0.063 0.000 0.855 316 Q CB -0.118 28.638 28.738 0.030 0.000 0.911 316 Q HN 0.573 nan 8.270 nan 0.000 0.438 317 G N 0.514 109.185 108.800 -0.214 0.000 2.529 317 G HA2 -0.281 3.684 3.960 0.009 0.000 0.219 317 G HA3 -0.281 3.684 3.960 0.009 0.000 0.219 317 G C 1.090 175.979 174.900 -0.019 0.000 1.177 317 G CA 1.010 46.014 45.100 -0.160 0.000 0.773 317 G HN 0.372 nan 8.290 nan 0.000 0.573 318 F N 0.701 120.633 119.950 -0.030 0.000 2.091 318 F HA -0.100 4.431 4.527 0.007 0.000 0.299 318 F C 2.700 178.484 175.800 -0.025 0.000 1.103 318 F CA 0.513 58.489 58.000 -0.041 0.000 1.228 318 F CB -0.410 38.526 39.000 -0.106 0.000 0.984 318 F HN 0.047 nan 8.300 nan 0.000 0.477 319 L N -0.068 121.235 121.223 0.133 0.000 2.056 319 L HA -0.179 4.166 4.340 0.009 0.000 0.207 319 L C 2.602 179.506 176.870 0.056 0.000 1.078 319 L CA 1.208 56.092 54.840 0.074 0.000 0.749 319 L CB -0.820 41.264 42.059 0.043 0.000 0.901 319 L HN 0.123 nan 8.230 nan 0.000 0.433 320 R N 0.848 121.374 120.500 0.043 0.000 2.091 320 R HA -0.171 4.174 4.340 0.009 0.000 0.238 320 R C 2.149 178.474 176.300 0.042 0.000 1.136 320 R CA 1.578 57.697 56.100 0.031 0.000 0.959 320 R CB -0.191 30.117 30.300 0.012 0.000 0.856 320 R HN 0.357 nan 8.270 nan 0.000 0.437 321 A N -0.909 121.950 122.820 0.066 0.000 2.206 321 A HA 0.153 4.478 4.320 0.009 0.000 0.211 321 A C 1.366 178.990 177.584 0.067 0.000 1.158 321 A CA 1.081 53.161 52.037 0.072 0.000 0.761 321 A CB -0.014 19.047 19.000 0.103 0.000 0.801 321 A HN 0.629 nan 8.150 nan 0.000 0.473 322 G N -2.573 106.264 108.800 0.062 0.000 2.229 322 G HA2 0.186 4.151 3.960 0.009 0.000 0.189 322 G HA3 0.186 4.151 3.960 0.009 0.000 0.189 322 G C 0.417 175.346 174.900 0.047 0.000 1.000 322 G CA 0.039 45.168 45.100 0.049 0.000 0.663 322 G HN 1.442 nan 8.290 nan 0.000 0.493 323 A N 0.495 123.351 122.820 0.060 0.000 2.445 323 A HA 0.687 5.012 4.320 0.009 0.000 0.242 323 A C 1.279 178.880 177.584 0.030 0.000 1.075 323 A CA 1.024 53.084 52.037 0.040 0.000 0.777 323 A CB 0.207 19.230 19.000 0.038 0.000 1.013 323 A HN 1.253 nan 8.150 nan 0.000 0.493 324 R N 0.830 121.333 120.500 0.005 0.000 2.509 324 R HA 0.460 4.805 4.340 0.009 0.000 0.297 324 R C -0.906 175.372 176.300 -0.037 0.000 0.951 324 R CA -0.132 55.962 56.100 -0.009 0.000 1.103 324 R CB -0.108 30.187 30.300 -0.009 0.000 1.283 324 R HN 0.479 nan 8.270 nan 0.000 0.534 325 L N 1.343 122.537 121.223 -0.048 0.000 2.371 325 L HA 0.627 4.973 4.340 0.009 0.000 0.262 325 L C -0.875 175.939 176.870 -0.093 0.000 1.006 325 L CA -1.240 53.551 54.840 -0.082 0.000 0.818 325 L CB 2.721 44.714 42.059 -0.110 0.000 1.354 325 L HN -0.002 nan 8.230 nan 0.000 0.415 326 I N 2.716 123.220 120.570 -0.109 0.000 2.534 326 I HA 0.371 4.546 4.170 0.009 0.000 0.286 326 I C -0.758 175.260 176.117 -0.166 0.000 1.094 326 I CA -0.291 60.926 61.300 -0.139 0.000 1.055 326 I CB 2.183 40.138 38.000 -0.075 0.000 1.225 326 I HN 0.398 nan 8.210 nan 0.000 0.435 327 I N 5.097 125.508 120.570 -0.265 0.000 2.337 327 I HA 0.355 4.530 4.170 0.009 0.000 0.291 327 I C 0.261 176.116 176.117 -0.437 0.000 1.046 327 I CA 0.199 61.254 61.300 -0.409 0.000 1.324 327 I CB 1.279 38.860 38.000 -0.697 0.000 1.409 327 I HN 0.553 nan 8.210 nan 0.000 0.494 328 T N 4.357 118.758 114.554 -0.255 0.000 2.982 328 T HA 0.347 4.702 4.350 0.009 0.000 0.321 328 T C 0.229 174.932 174.700 0.006 0.000 1.229 328 T CA -0.399 61.670 62.100 -0.051 0.000 1.044 328 T CB 0.774 69.873 68.868 0.384 0.000 1.184 328 T HN 0.404 nan 8.240 nan 0.000 0.477 329 Y N 2.924 123.338 120.300 0.190 0.000 2.583 329 Y HA 0.264 4.820 4.550 0.009 0.000 0.293 329 Y C 1.809 177.840 175.900 0.219 0.000 1.157 329 Y CA 0.244 58.386 58.100 0.070 0.000 1.315 329 Y CB 0.014 38.025 38.460 -0.748 0.000 1.021 329 Y HN 0.431 nan 8.280 nan 0.000 0.536 330 L N -0.648 120.869 121.223 0.489 0.000 2.629 330 L HA 0.177 4.522 4.340 0.009 0.000 0.230 330 L C 2.239 179.239 176.870 0.217 0.000 1.151 330 L CA 0.037 55.117 54.840 0.399 0.000 0.924 330 L CB -0.274 42.050 42.059 0.441 0.000 1.137 330 L HN 0.209 nan 8.230 nan 0.000 0.457 331 A N 1.189 124.103 122.820 0.157 0.000 1.908 331 A HA -0.119 4.206 4.320 0.009 0.000 0.218 331 A C -0.166 177.238 177.584 -0.300 0.000 1.181 331 A CA 1.592 53.598 52.037 -0.051 0.000 0.627 331 A CB -1.437 17.474 19.000 -0.149 0.000 0.818 331 A HN 0.279 nan 8.150 nan 0.000 0.445 332 P HA -0.127 nan 4.420 nan 0.000 0.215 332 P C 1.047 178.084 177.300 -0.438 0.000 1.153 332 P CA 1.516 64.347 63.100 -0.447 0.000 0.853 332 P CB -0.048 31.428 31.700 -0.373 0.000 0.788 333 E N -1.416 118.452 120.200 -0.554 0.000 2.077 333 E HA -0.144 4.212 4.350 0.009 0.000 0.193 333 E C 1.710 177.494 176.600 -1.360 0.000 0.989 333 E CA 1.206 56.899 56.400 -1.179 0.000 0.800 333 E CB -0.879 27.924 29.700 -1.496 0.000 0.746 333 E HN 0.280 nan 8.360 nan 0.000 0.452 334 F N -0.071 119.482 119.950 -0.661 0.000 2.293 334 F HA -0.013 4.520 4.527 0.010 0.000 0.297 334 F C 1.815 177.512 175.800 -0.172 0.000 1.089 334 F CA 0.465 58.285 58.000 -0.299 0.000 1.377 334 F CB -0.019 38.866 39.000 -0.192 0.000 1.051 334 F HN -0.027 nan 8.300 nan 0.000 0.511 335 L N -0.438 120.749 121.223 -0.060 0.000 2.187 335 L HA -0.228 4.117 4.340 0.009 0.000 0.213 335 L C 1.822 178.661 176.870 -0.051 0.000 1.100 335 L CA 0.959 55.767 54.840 -0.053 0.000 0.765 335 L CB -0.545 41.443 42.059 -0.117 0.000 0.904 335 L HN 0.104 nan 8.230 nan 0.000 0.437 336 D N -0.770 119.540 120.400 -0.151 0.000 2.106 336 D HA -0.154 4.491 4.640 0.009 0.000 0.203 336 D C 2.010 178.373 176.300 0.105 0.000 0.977 336 D CA 1.009 54.953 54.000 -0.094 0.000 0.844 336 D CB -0.160 40.494 40.800 -0.243 0.000 1.002 336 D HN 0.259 nan 8.370 nan 0.000 0.461 337 W N 1.358 122.703 121.300 0.075 0.000 2.374 337 W HA 0.010 4.675 4.660 0.008 0.000 0.288 337 W C 2.153 178.822 176.519 0.250 0.000 1.218 337 W CA 0.239 57.687 57.345 0.171 0.000 1.245 337 W CB -1.023 28.593 29.460 0.261 0.000 1.126 337 W HN 0.042 nan 8.180 nan 0.000 0.545 338 L N -0.094 121.406 121.223 0.462 0.000 2.465 338 L HA -0.133 4.212 4.340 0.009 0.000 0.224 338 L C 1.876 178.874 176.870 0.213 0.000 1.145 338 L CA 0.751 55.805 54.840 0.356 0.000 0.834 338 L CB -0.638 41.589 42.059 0.280 0.000 0.944 338 L HN -0.159 nan 8.230 nan 0.000 0.451 339 D N 0.733 121.238 120.400 0.174 0.000 2.084 339 D HA -0.168 4.477 4.640 0.009 0.000 0.196 339 D C 2.003 178.367 176.300 0.106 0.000 0.985 339 D CA 1.345 55.413 54.000 0.114 0.000 0.826 339 D CB 0.001 40.853 40.800 0.087 0.000 0.978 339 D HN 0.466 nan 8.370 nan 0.000 0.456 340 E N 0.453 120.727 120.200 0.124 0.000 2.077 340 E HA -0.054 4.301 4.350 0.009 0.000 0.193 340 E C 1.042 177.683 176.600 0.067 0.000 0.989 340 E CA 0.749 57.198 56.400 0.082 0.000 0.800 340 E CB 0.235 29.980 29.700 0.075 0.000 0.746 340 E HN 0.284 nan 8.360 nan 0.000 0.452 341 E N 0.000 120.270 120.200 0.117 0.000 2.725 341 E HA 0.000 4.355 4.350 0.009 0.000 0.291 341 E CA 0.000 56.456 56.400 0.094 0.000 0.976 341 E CB 0.000 29.666 29.700 -0.056 0.000 0.812 341 E HN 0.000 nan 8.360 nan 0.000 0.440