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 3jvv_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDITELLAFS AKQGASDLHL SAGLPPMIRV DGDVRRINLP PLEHKQVHAL DATA SEQUENCE IYDIMNDKQR KDFEEFLETD FSFEVPGVAR FRVNAFNQNR GAGAVFRTIP DATA SEQUENCE SKVLTMEELG MGEVFKRVSD VPRGLVLVTG PTGSGKSTTL AAMLDYLNNT DATA SEQUENCE KYHHILTIED PIEFVHESKK CLVNQREVHR DTLGFSEALR SALREDPDII DATA SEQUENCE LVGEMRDLET IRLALTAAET GHLVFGTLHT TSAAKTIDRV VDVFPAEEKA DATA SEQUENCE MVRSMLSESL QSVISQTLXX XXXXXRVAAH EIMIGTPAIR NLIREDKVAQ DATA SEQUENCE MYSAIQTGGS LGMQTLDMCL KGXXXXXXXS RENAREKAKI PE 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 0.000 176.270 176.300 -0.050 0.000 1.140 1 M CA 0.000 55.270 55.300 -0.050 0.000 0.988 1 M CB 0.000 32.555 32.600 -0.075 0.000 1.302 2 D N 1.197 121.575 120.400 -0.037 0.000 2.451 2 D HA 0.175 4.816 4.640 0.001 0.000 0.259 2 D C 0.960 177.221 176.300 -0.065 0.000 1.201 2 D CA -0.491 53.486 54.000 -0.039 0.000 1.028 2 D CB 0.824 41.614 40.800 -0.016 0.000 1.095 2 D HN 0.514 nan 8.370 nan 0.000 0.539 3 I N 0.394 120.914 120.570 -0.084 0.000 2.286 3 I HA -0.224 3.946 4.170 0.001 0.000 0.248 3 I C 2.048 178.078 176.117 -0.145 0.000 1.115 3 I CA 1.684 62.884 61.300 -0.168 0.000 1.392 3 I CB -0.675 37.198 38.000 -0.212 0.000 1.065 3 I HN 0.498 nan 8.210 nan 0.000 0.418 4 T N 0.533 115.070 114.554 -0.028 0.000 2.684 4 T HA -0.206 4.144 4.350 0.001 0.000 0.267 4 T C 1.750 176.449 174.700 -0.002 0.000 1.036 4 T CA 1.964 64.081 62.100 0.027 0.000 1.148 4 T CB -0.256 68.658 68.868 0.077 0.000 0.863 4 T HN 0.496 nan 8.240 nan 0.000 0.436 5 E N 0.628 120.824 120.200 -0.006 0.000 2.051 5 E HA -0.073 4.277 4.350 0.001 0.000 0.192 5 E C 2.316 178.927 176.600 0.018 0.000 0.991 5 E CA 0.890 57.298 56.400 0.013 0.000 0.799 5 E CB -0.318 29.383 29.700 0.001 0.000 0.748 5 E HN 0.396 nan 8.360 nan 0.000 0.449 6 L N 0.673 121.866 121.223 -0.050 0.000 1.990 6 L HA -0.257 4.083 4.340 0.001 0.000 0.213 6 L C 2.558 179.407 176.870 -0.035 0.000 1.072 6 L CA 1.163 55.966 54.840 -0.062 0.000 0.755 6 L CB -0.486 41.482 42.059 -0.151 0.000 0.889 6 L HN 0.186 nan 8.230 nan 0.000 0.432 7 L N -0.595 120.524 121.223 -0.172 0.000 2.017 7 L HA -0.221 4.119 4.340 0.001 0.000 0.208 7 L C 2.897 179.788 176.870 0.035 0.000 1.073 7 L CA 1.248 55.962 54.840 -0.209 0.000 0.745 7 L CB -0.796 40.958 42.059 -0.507 0.000 0.894 7 L HN 0.257 nan 8.230 nan 0.000 0.432 8 A N -0.089 122.768 122.820 0.062 0.000 1.892 8 A HA -0.307 4.013 4.320 0.001 0.000 0.218 8 A C 2.213 179.859 177.584 0.103 0.000 1.188 8 A CA 1.982 54.075 52.037 0.092 0.000 0.631 8 A CB -0.996 18.050 19.000 0.077 0.000 0.822 8 A HN 0.418 nan 8.150 nan 0.000 0.447 9 F N 1.548 121.494 119.950 -0.008 0.000 2.095 9 F HA -0.206 4.321 4.527 0.001 0.000 0.298 9 F C 2.624 178.431 175.800 0.011 0.000 1.104 9 F CA 2.089 60.087 58.000 -0.003 0.000 1.232 9 F CB -0.353 38.637 39.000 -0.015 0.000 0.987 9 F HN 0.230 nan 8.300 nan 0.000 0.475 10 S N 0.744 116.554 115.700 0.184 0.000 2.374 10 S HA -0.271 4.200 4.470 0.001 0.000 0.227 10 S C 2.299 176.910 174.600 0.018 0.000 1.037 10 S CA 1.215 59.478 58.200 0.105 0.000 1.024 10 S CB -1.099 62.178 63.200 0.128 0.000 0.861 10 S HN 0.567 nan 8.310 nan 0.000 0.456 11 A N 2.073 124.925 122.820 0.053 0.000 1.858 11 A HA -0.160 4.161 4.320 0.001 0.000 0.216 11 A C 2.037 179.582 177.584 -0.065 0.000 1.190 11 A CA 2.114 54.166 52.037 0.026 0.000 0.617 11 A CB -0.691 18.349 19.000 0.067 0.000 0.827 11 A HN 0.428 nan 8.150 nan 0.000 0.443 12 K N -0.308 120.017 120.400 -0.126 0.000 2.113 12 K HA -0.189 4.131 4.320 0.001 0.000 0.208 12 K C 1.641 178.090 176.600 -0.251 0.000 1.047 12 K CA 1.859 58.028 56.287 -0.196 0.000 0.928 12 K CB -0.185 32.158 32.500 -0.261 0.000 0.716 12 K HN 0.409 nan 8.250 nan 0.000 0.446 13 Q N -0.435 119.164 119.800 -0.336 0.000 2.444 13 Q HA 0.151 4.491 4.340 0.001 0.000 0.206 13 Q C 0.686 176.621 176.000 -0.109 0.000 0.948 13 Q CA 0.872 56.522 55.803 -0.257 0.000 0.946 13 Q CB 0.165 28.727 28.738 -0.294 0.000 1.027 13 Q HN 0.577 nan 8.270 nan 0.000 0.513 14 G N 1.101 109.855 108.800 -0.078 0.000 2.249 14 G HA2 -0.282 3.678 3.960 0.001 0.000 0.273 14 G HA3 -0.282 3.678 3.960 0.001 0.000 0.273 14 G C 0.246 175.145 174.900 -0.002 0.000 1.036 14 G CA 0.346 45.426 45.100 -0.033 0.000 0.824 14 G HN 0.569 nan 8.290 nan 0.000 0.504 15 A N -0.155 122.676 122.820 0.019 0.000 2.354 15 A HA 0.758 5.079 4.320 0.001 0.000 0.269 15 A C 1.590 179.220 177.584 0.078 0.000 1.109 15 A CA 0.876 52.949 52.037 0.061 0.000 0.800 15 A CB 0.571 19.626 19.000 0.092 0.000 1.045 15 A HN 1.544 nan 8.150 nan 0.000 0.489 16 S N 1.029 116.777 115.700 0.080 0.000 2.414 16 S HA 0.046 4.517 4.470 0.001 0.000 0.227 16 S C 0.197 174.870 174.600 0.121 0.000 1.022 16 S CA 0.777 59.025 58.200 0.080 0.000 0.958 16 S CB -0.097 63.141 63.200 0.064 0.000 0.797 16 S HN 0.714 nan 8.310 nan 0.000 0.493 17 D N 0.570 121.055 120.400 0.143 0.000 2.857 17 D HA 0.477 5.118 4.640 0.001 0.000 0.227 17 D C -1.724 174.672 176.300 0.161 0.000 1.192 17 D CA -0.526 53.560 54.000 0.143 0.000 0.857 17 D CB 2.400 43.276 40.800 0.127 0.000 1.645 17 D HN 0.168 nan 8.370 nan 0.000 0.482 18 L N 2.026 123.325 121.223 0.127 0.000 2.322 18 L HA 0.347 4.688 4.340 0.001 0.000 0.281 18 L C -1.095 175.832 176.870 0.095 0.000 1.014 18 L CA -0.258 54.658 54.840 0.126 0.000 0.815 18 L CB 1.311 43.372 42.059 0.004 0.000 1.247 18 L HN 0.340 nan 8.230 nan 0.000 0.421 19 H N 6.122 125.295 119.070 0.173 0.000 2.466 19 H HA 0.492 5.048 4.556 0.001 0.000 0.338 19 H C -1.027 174.395 175.328 0.156 0.000 1.091 19 H CA -0.569 55.590 56.048 0.185 0.000 1.207 19 H CB 1.876 31.727 29.762 0.147 0.000 1.466 19 H HN 0.531 nan 8.280 nan 0.000 0.493 20 L N 1.794 123.172 121.223 0.259 0.000 2.329 20 L HA 0.393 4.734 4.340 0.001 0.000 0.279 20 L C 0.179 177.125 176.870 0.127 0.000 1.014 20 L CA -0.546 54.390 54.840 0.160 0.000 0.814 20 L CB 1.961 44.093 42.059 0.122 0.000 1.257 20 L HN 0.412 nan 8.230 nan 0.000 0.424 21 S N 1.910 117.666 115.700 0.094 0.000 2.706 21 S HA 0.593 5.064 4.470 0.001 0.000 0.270 21 S C -0.383 174.249 174.600 0.053 0.000 1.163 21 S CA -0.539 57.705 58.200 0.072 0.000 1.042 21 S CB 1.267 64.547 63.200 0.133 0.000 1.079 21 S HN 0.757 nan 8.310 nan 0.000 0.474 22 A N 2.777 125.621 122.820 0.040 0.000 2.598 22 A HA 0.435 4.756 4.320 0.001 0.000 0.239 22 A C 1.573 179.188 177.584 0.052 0.000 1.032 22 A CA 1.072 53.148 52.037 0.065 0.000 0.760 22 A CB -1.024 18.031 19.000 0.091 0.000 0.946 22 A HN 2.404 nan 8.150 nan 0.000 0.512 23 G N 0.801 109.631 108.800 0.050 0.000 2.157 23 G HA2 -0.158 3.803 3.960 0.001 0.000 0.239 23 G HA3 -0.158 3.803 3.960 0.001 0.000 0.239 23 G C -0.128 174.791 174.900 0.032 0.000 0.982 23 G CA 0.381 45.503 45.100 0.037 0.000 0.650 23 G HN 1.065 nan 8.290 nan 0.000 0.527 24 L N 0.680 121.924 121.223 0.035 0.000 2.376 24 L HA 0.631 4.972 4.340 0.001 0.000 0.258 24 L C -2.177 174.709 176.870 0.026 0.000 1.013 24 L CA -2.602 52.257 54.840 0.031 0.000 0.822 24 L CB 2.843 44.926 42.059 0.040 0.000 1.388 24 L HN -0.117 nan 8.230 nan 0.000 0.413 25 P HA 0.267 nan 4.420 nan 0.000 0.276 25 P C -2.749 174.562 177.300 0.019 0.000 1.261 25 P CA -1.833 61.270 63.100 0.005 0.000 0.800 25 P CB -0.227 31.469 31.700 -0.007 0.000 1.066 26 P HA 0.160 nan 4.420 nan 0.000 0.267 26 P C -0.339 176.994 177.300 0.055 0.000 1.200 26 P CA 0.882 64.000 63.100 0.031 0.000 0.772 26 P CB 0.163 31.854 31.700 -0.015 0.000 0.855 27 M N 2.798 122.465 119.600 0.111 0.000 2.591 27 M HA 0.582 5.062 4.480 0.001 0.000 0.306 27 M C -0.203 176.209 176.300 0.186 0.000 1.190 27 M CA -0.806 54.567 55.300 0.122 0.000 0.889 27 M CB 2.148 34.802 32.600 0.090 0.000 1.728 27 M HN 0.202 nan 8.290 nan 0.000 0.458 28 I N -1.146 119.524 120.570 0.168 0.000 2.647 28 I HA 0.672 4.842 4.170 0.001 0.000 0.295 28 I C -0.910 175.306 176.117 0.164 0.000 1.078 28 I CA -0.939 60.475 61.300 0.191 0.000 1.048 28 I CB 2.145 40.252 38.000 0.177 0.000 1.239 28 I HN 0.736 nan 8.210 nan 0.000 0.421 29 R N 4.334 124.944 120.500 0.182 0.000 2.229 29 R HA 0.716 5.057 4.340 0.001 0.000 0.328 29 R C -1.615 174.742 176.300 0.096 0.000 1.009 29 R CA -0.426 55.754 56.100 0.133 0.000 0.864 29 R CB 1.438 31.832 30.300 0.155 0.000 1.085 29 R HN 0.691 nan 8.270 nan 0.000 0.453 30 V N 4.372 124.327 119.914 0.070 0.000 2.588 30 V HA 0.142 4.263 4.120 0.001 0.000 0.304 30 V C -0.456 175.660 176.094 0.037 0.000 1.042 30 V CA -0.857 61.472 62.300 0.048 0.000 0.877 30 V CB 1.871 33.718 31.823 0.040 0.000 0.996 30 V HN 0.905 nan 8.190 nan 0.000 0.425 31 D N 4.076 124.493 120.400 0.028 0.000 2.730 31 D HA -0.206 4.434 4.640 0.001 0.000 0.227 31 D C 1.333 177.647 176.300 0.024 0.000 1.196 31 D CA 1.919 55.932 54.000 0.022 0.000 0.620 31 D CB -0.992 39.817 40.800 0.015 0.000 1.012 31 D HN 1.414 nan 8.370 nan 0.000 0.411 32 G N -0.802 108.017 108.800 0.032 0.000 2.317 32 G HA2 -0.276 3.685 3.960 0.001 0.000 0.227 32 G HA3 -0.276 3.685 3.960 0.001 0.000 0.227 32 G C -0.130 174.790 174.900 0.032 0.000 1.042 32 G CA 0.167 45.286 45.100 0.031 0.000 0.623 32 G HN 0.437 nan 8.290 nan 0.000 0.509 33 D N 1.084 121.503 120.400 0.032 0.000 2.198 33 D HA 0.526 5.166 4.640 0.001 0.000 0.245 33 D C 0.421 176.742 176.300 0.036 0.000 1.079 33 D CA -0.210 53.806 54.000 0.027 0.000 0.854 33 D CB 2.067 42.881 40.800 0.023 0.000 1.148 33 D HN 0.226 nan 8.370 nan 0.000 0.456 34 V N 3.630 123.556 119.914 0.020 0.000 2.461 34 V HA 0.366 4.487 4.120 0.001 0.000 0.275 34 V C 0.637 176.742 176.094 0.020 0.000 1.047 34 V CA -0.241 62.069 62.300 0.017 0.000 0.955 34 V CB 0.451 32.238 31.823 -0.060 0.000 0.988 34 V HN 0.340 nan 8.190 nan 0.000 0.471 35 R N 3.267 123.794 120.500 0.045 0.000 2.808 35 R HA 0.573 4.913 4.340 0.001 0.000 0.272 35 R C -0.761 175.572 176.300 0.055 0.000 0.995 35 R CA -1.126 54.999 56.100 0.043 0.000 0.917 35 R CB 2.515 32.843 30.300 0.046 0.000 1.217 35 R HN 0.605 nan 8.270 nan 0.000 0.471 36 R N 1.363 121.888 120.500 0.041 0.000 2.491 36 R HA 0.234 4.575 4.340 0.001 0.000 0.283 36 R C 0.162 176.486 176.300 0.040 0.000 1.072 36 R CA -0.051 56.071 56.100 0.036 0.000 1.048 36 R CB 0.353 30.666 30.300 0.020 0.000 0.983 36 R HN 0.385 nan 8.270 nan 0.000 0.450 37 I N 2.126 122.712 120.570 0.026 0.000 2.638 37 I HA -0.071 4.100 4.170 0.001 0.000 0.286 37 I C 0.930 177.018 176.117 -0.049 0.000 1.088 37 I CA -0.227 61.065 61.300 -0.015 0.000 1.397 37 I CB 0.559 38.492 38.000 -0.113 0.000 1.414 37 I HN 0.516 nan 8.210 nan 0.000 0.566 38 N N 6.837 125.503 118.700 -0.057 0.000 2.892 38 N HA 0.233 4.973 4.740 0.001 0.000 0.300 38 N C -1.145 174.315 175.510 -0.083 0.000 1.211 38 N CA 0.469 53.489 53.050 -0.050 0.000 1.158 38 N CB -0.532 37.939 38.487 -0.028 0.000 1.455 38 N HN 0.407 nan 8.380 nan 0.000 0.524 39 L N 1.318 122.495 121.223 -0.077 0.000 2.359 39 L HA 0.607 4.947 4.340 0.001 0.000 0.256 39 L C -2.069 174.772 176.870 -0.048 0.000 1.026 39 L CA -2.226 52.566 54.840 -0.079 0.000 0.828 39 L CB 2.123 44.115 42.059 -0.112 0.000 1.406 39 L HN 0.159 nan 8.230 nan 0.000 0.413 40 P HA 0.156 nan 4.420 nan 0.000 0.270 40 P C -2.564 174.725 177.300 -0.019 0.000 1.223 40 P CA -0.851 62.234 63.100 -0.026 0.000 0.785 40 P CB -0.223 31.462 31.700 -0.025 0.000 0.923 41 P HA 0.090 nan 4.420 nan 0.000 0.267 41 P C -0.672 176.629 177.300 0.001 0.000 1.200 41 P CA 0.455 63.556 63.100 0.001 0.000 0.772 41 P CB 0.350 32.054 31.700 0.007 0.000 0.855 42 L N 2.826 124.054 121.223 0.009 0.000 2.272 42 L HA 0.291 4.632 4.340 0.001 0.000 0.289 42 L C 0.850 177.737 176.870 0.029 0.000 1.032 42 L CA -0.713 54.134 54.840 0.011 0.000 0.810 42 L CB 0.898 42.964 42.059 0.011 0.000 1.205 42 L HN 0.270 nan 8.230 nan 0.000 0.422 43 E N 0.765 120.982 120.200 0.028 0.000 2.314 43 E HA 0.025 4.376 4.350 0.001 0.000 0.262 43 E C 0.555 177.206 176.600 0.085 0.000 1.093 43 E CA -0.369 56.064 56.400 0.055 0.000 0.908 43 E CB 0.911 30.635 29.700 0.041 0.000 1.091 43 E HN 0.462 nan 8.360 nan 0.000 0.425 44 H N 2.552 121.636 119.070 0.023 0.000 2.325 44 H HA -0.200 4.356 4.556 0.001 0.000 0.293 44 H C 1.316 176.687 175.328 0.071 0.000 1.106 44 H CA 2.384 58.458 56.048 0.044 0.000 1.247 44 H CB 0.352 30.142 29.762 0.046 0.000 1.359 44 H HN 0.204 nan 8.280 nan 0.000 0.488 45 K N 0.376 120.666 120.400 -0.183 0.000 2.063 45 K HA -0.155 4.166 4.320 0.001 0.000 0.208 45 K C 2.407 178.918 176.600 -0.149 0.000 1.048 45 K CA 1.810 57.941 56.287 -0.259 0.000 0.928 45 K CB -0.388 32.022 32.500 -0.150 0.000 0.713 45 K HN 0.615 nan 8.250 nan 0.000 0.442 46 Q N 0.324 120.083 119.800 -0.069 0.000 2.016 46 Q HA -0.068 4.273 4.340 0.001 0.000 0.200 46 Q C 2.273 178.267 176.000 -0.010 0.000 0.978 46 Q CA 1.160 56.940 55.803 -0.038 0.000 0.833 46 Q CB -0.232 28.492 28.738 -0.024 0.000 0.895 46 Q HN -0.007 nan 8.270 nan 0.000 0.427 47 V N 0.960 120.881 119.914 0.013 0.000 2.282 47 V HA -0.312 3.808 4.120 0.001 0.000 0.249 47 V C 2.332 178.458 176.094 0.053 0.000 1.057 47 V CA 2.155 64.475 62.300 0.032 0.000 1.032 47 V CB -0.790 31.062 31.823 0.049 0.000 0.645 47 V HN 0.498 nan 8.190 nan 0.000 0.447 48 H N 0.746 119.768 119.070 -0.081 0.000 2.319 48 H HA -0.144 4.412 4.556 0.001 0.000 0.299 48 H C 2.275 177.584 175.328 -0.032 0.000 1.092 48 H CA 2.139 58.148 56.048 -0.065 0.000 1.302 48 H CB -0.366 29.264 29.762 -0.221 0.000 1.373 48 H HN 0.371 nan 8.280 nan 0.000 0.497 49 A N 1.313 124.192 122.820 0.098 0.000 1.865 49 A HA -0.144 4.177 4.320 0.001 0.000 0.217 49 A C 2.994 180.636 177.584 0.097 0.000 1.191 49 A CA 1.641 53.706 52.037 0.046 0.000 0.623 49 A CB -1.139 17.828 19.000 -0.056 0.000 0.826 49 A HN 0.445 nan 8.150 nan 0.000 0.444 50 L N -0.751 120.499 121.223 0.046 0.000 2.051 50 L HA -0.279 4.061 4.340 0.001 0.000 0.214 50 L C 2.544 179.432 176.870 0.029 0.000 1.076 50 L CA 1.797 56.650 54.840 0.022 0.000 0.758 50 L CB -0.626 41.433 42.059 0.000 0.000 0.890 50 L HN 0.436 nan 8.230 nan 0.000 0.433 51 I N -2.007 118.586 120.570 0.037 0.000 2.193 51 I HA -0.307 3.864 4.170 0.001 0.000 0.240 51 I C 2.521 178.631 176.117 -0.012 0.000 1.084 51 I CA 1.154 62.436 61.300 -0.029 0.000 1.365 51 I CB -0.437 37.447 38.000 -0.193 0.000 1.064 51 I HN 0.117 nan 8.210 nan 0.000 0.410 52 Y N 2.248 122.536 120.300 -0.020 0.000 2.151 52 Y HA -0.349 4.202 4.550 0.001 0.000 0.284 52 Y C 2.133 178.017 175.900 -0.027 0.000 1.166 52 Y CA 1.897 60.012 58.100 0.025 0.000 1.163 52 Y CB -0.372 38.192 38.460 0.173 0.000 0.974 52 Y HN 0.230 nan 8.280 nan 0.000 0.511 53 D N 0.167 120.691 120.400 0.206 0.000 2.117 53 D HA -0.206 4.435 4.640 0.001 0.000 0.197 53 D C 2.332 178.618 176.300 -0.023 0.000 0.987 53 D CA 1.889 55.951 54.000 0.104 0.000 0.829 53 D CB -0.396 40.455 40.800 0.086 0.000 0.961 53 D HN 0.461 nan 8.370 nan 0.000 0.460 54 I N 0.212 120.732 120.570 -0.083 0.000 2.252 54 I HA -0.153 4.017 4.170 0.001 0.000 0.245 54 I C 1.221 177.241 176.117 -0.162 0.000 1.102 54 I CA 0.301 61.511 61.300 -0.150 0.000 1.385 54 I CB -0.070 37.714 38.000 -0.360 0.000 1.064 54 I HN -0.052 nan 8.210 nan 0.000 0.414 55 M N 1.685 121.117 119.600 -0.279 0.000 2.252 55 M HA -0.054 4.427 4.480 0.001 0.000 0.329 55 M C 0.379 176.478 176.300 -0.335 0.000 1.101 55 M CA 0.179 55.204 55.300 -0.460 0.000 1.117 55 M CB 0.097 32.377 32.600 -0.533 0.000 1.563 55 M HN 0.236 nan 8.290 nan 0.000 0.445 56 N N 0.917 119.429 118.700 -0.314 0.000 2.413 56 N HA 0.145 4.886 4.740 0.001 0.000 0.266 56 N C -0.157 175.222 175.510 -0.217 0.000 1.238 56 N CA -0.491 52.437 53.050 -0.203 0.000 0.972 56 N CB 0.416 38.829 38.487 -0.123 0.000 1.210 56 N HN 0.448 nan 8.380 nan 0.000 0.547 57 D N -0.512 119.799 120.400 -0.147 0.000 2.144 57 D HA -0.171 4.470 4.640 0.001 0.000 0.199 57 D C 1.386 177.631 176.300 -0.092 0.000 0.984 57 D CA 1.312 55.240 54.000 -0.120 0.000 0.834 57 D CB -0.085 40.675 40.800 -0.067 0.000 0.955 57 D HN 0.703 nan 8.370 nan 0.000 0.465 58 K N 0.619 120.970 120.400 -0.082 0.000 2.026 58 K HA -0.182 4.139 4.320 0.001 0.000 0.208 58 K C 2.062 178.615 176.600 -0.078 0.000 1.048 58 K CA 1.176 57.429 56.287 -0.057 0.000 0.929 58 K CB 0.023 32.493 32.500 -0.050 0.000 0.713 58 K HN 0.094 nan 8.250 nan 0.000 0.439 59 Q N 0.114 119.814 119.800 -0.166 0.000 2.096 59 Q HA -0.170 4.170 4.340 0.001 0.000 0.204 59 Q C 2.254 178.170 176.000 -0.139 0.000 0.982 59 Q CA 1.776 57.434 55.803 -0.242 0.000 0.850 59 Q CB -0.108 28.294 28.738 -0.561 0.000 0.901 59 Q HN 0.279 nan 8.270 nan 0.000 0.422 60 R N 0.687 121.088 120.500 -0.163 0.000 2.091 60 R HA -0.153 4.187 4.340 0.001 0.000 0.238 60 R C 2.196 178.543 176.300 0.079 0.000 1.136 60 R CA 1.563 57.627 56.100 -0.060 0.000 0.959 60 R CB -0.116 30.060 30.300 -0.208 0.000 0.856 60 R HN 0.168 nan 8.270 nan 0.000 0.437 61 K N 0.234 120.658 120.400 0.040 0.000 2.001 61 K HA -0.120 4.200 4.320 0.001 0.000 0.208 61 K C 1.758 178.444 176.600 0.143 0.000 1.048 61 K CA 1.547 57.881 56.287 0.078 0.000 0.932 61 K CB -0.105 32.428 32.500 0.054 0.000 0.715 61 K HN 0.104 nan 8.250 nan 0.000 0.437 62 D N 0.600 121.095 120.400 0.157 0.000 2.126 62 D HA -0.221 4.419 4.640 0.001 0.000 0.190 62 D C 1.706 178.191 176.300 0.308 0.000 1.001 62 D CA 1.262 55.418 54.000 0.259 0.000 0.841 62 D CB -0.411 40.437 40.800 0.081 0.000 0.949 62 D HN 0.123 nan 8.370 nan 0.000 0.446 63 F N 1.368 121.359 119.950 0.069 0.000 2.102 63 F HA -0.182 4.346 4.527 0.001 0.000 0.298 63 F C 2.480 178.328 175.800 0.079 0.000 1.105 63 F CA 1.704 59.740 58.000 0.060 0.000 1.239 63 F CB 0.065 39.057 39.000 -0.014 0.000 0.991 63 F HN -0.097 nan 8.300 nan 0.000 0.474 64 E N 0.065 120.262 120.200 -0.005 0.000 2.077 64 E HA -0.289 4.062 4.350 0.001 0.000 0.193 64 E C 2.095 178.620 176.600 -0.125 0.000 0.989 64 E CA 1.635 57.975 56.400 -0.101 0.000 0.800 64 E CB -0.185 29.555 29.700 0.066 0.000 0.746 64 E HN 0.777 nan 8.360 nan 0.000 0.452 65 E N -1.036 119.129 120.200 -0.059 0.000 2.166 65 E HA -0.089 4.262 4.350 0.001 0.000 0.192 65 E C 1.524 177.958 176.600 -0.276 0.000 0.967 65 E CA 0.416 56.714 56.400 -0.170 0.000 0.840 65 E CB -0.295 29.282 29.700 -0.205 0.000 0.795 65 E HN 0.239 nan 8.360 nan 0.000 0.470 66 F N 0.942 120.849 119.950 -0.072 0.000 2.789 66 F HA 0.321 4.848 4.527 0.001 0.000 0.300 66 F C 0.930 176.675 175.800 -0.093 0.000 1.132 66 F CA 0.499 58.466 58.000 -0.055 0.000 1.404 66 F CB 0.295 39.288 39.000 -0.011 0.000 1.114 66 F HN -0.035 nan 8.300 nan 0.000 0.584 67 L N -0.642 120.532 121.223 -0.082 0.000 5.060 67 L HA -0.290 4.050 4.340 0.001 0.000 0.408 67 L C -0.090 176.696 176.870 -0.140 0.000 0.917 67 L CA 1.099 55.793 54.840 -0.243 0.000 1.627 67 L CB -2.166 39.829 42.059 -0.108 0.000 1.732 67 L HN 0.401 nan 8.230 nan 0.000 0.611 68 E N -1.336 118.935 120.200 0.118 0.000 2.388 68 E HA 0.713 5.063 4.350 0.001 0.000 0.280 68 E C -0.688 176.112 176.600 0.334 0.000 1.019 68 E CA -0.236 56.380 56.400 0.359 0.000 0.806 68 E CB 2.805 32.671 29.700 0.276 0.000 1.246 68 E HN -0.028 nan 8.360 nan 0.000 0.443 69 T N 0.322 115.080 114.554 0.340 0.000 2.749 69 T HA 0.386 4.736 4.350 0.001 0.000 0.310 69 T C -2.015 172.795 174.700 0.183 0.000 1.496 69 T CA -0.489 61.728 62.100 0.195 0.000 1.006 69 T CB 1.806 70.780 68.868 0.177 0.000 1.457 69 T HN 0.570 nan 8.240 nan 0.000 0.497 70 D N 0.521 121.008 120.400 0.144 0.000 2.619 70 D HA 0.791 5.432 4.640 0.001 0.000 0.241 70 D C -0.887 175.568 176.300 0.258 0.000 1.087 70 D CA -0.271 53.805 54.000 0.127 0.000 0.851 70 D CB 1.506 42.325 40.800 0.032 0.000 1.474 70 D HN 0.552 nan 8.370 nan 0.000 0.478 71 F N -1.297 118.623 119.950 -0.051 0.000 2.773 71 F HA 0.619 5.146 4.527 0.001 0.000 0.314 71 F C -1.081 174.744 175.800 0.041 0.000 1.160 71 F CA -1.227 56.763 58.000 -0.017 0.000 0.920 71 F CB 0.815 39.799 39.000 -0.027 0.000 1.323 71 F HN 0.251 nan 8.300 nan 0.000 0.457 72 S N 1.156 116.920 115.700 0.106 0.000 2.617 72 S HA 0.816 5.287 4.470 0.001 0.000 0.283 72 S C -1.317 173.434 174.600 0.250 0.000 1.189 72 S CA -0.468 57.772 58.200 0.067 0.000 1.036 72 S CB 2.008 65.262 63.200 0.090 0.000 1.014 72 S HN 0.958 nan 8.310 nan 0.000 0.522 73 F N 0.611 120.606 119.950 0.075 0.000 2.591 73 F HA 0.632 5.160 4.527 0.001 0.000 0.309 73 F C -0.879 175.067 175.800 0.242 0.000 1.098 73 F CA -0.900 57.216 58.000 0.193 0.000 0.937 73 F CB 1.910 41.035 39.000 0.208 0.000 1.250 73 F HN 0.883 nan 8.300 nan 0.000 0.447 74 E N 4.103 123.860 120.200 -0.738 0.000 2.222 74 E HA 0.633 4.983 4.350 0.001 0.000 0.267 74 E C -1.970 174.186 176.600 -0.739 0.000 0.884 74 E CA -0.844 55.248 56.400 -0.513 0.000 0.764 74 E CB 2.077 31.636 29.700 -0.236 0.000 1.169 74 E HN 0.507 nan 8.360 nan 0.000 0.413 75 V N 6.050 125.777 119.914 -0.311 0.000 2.275 75 V HA 0.298 4.418 4.120 0.001 0.000 0.272 75 V C -2.245 173.801 176.094 -0.079 0.000 1.028 75 V CA -1.934 60.273 62.300 -0.154 0.000 0.810 75 V CB 0.762 32.620 31.823 0.059 0.000 1.043 75 V HN 0.729 nan 8.190 nan 0.000 0.453 76 P HA 0.093 nan 4.420 nan 0.000 0.260 76 P C 1.148 178.429 177.300 -0.032 0.000 1.172 76 P CA 1.657 64.725 63.100 -0.053 0.000 0.760 76 P CB 0.440 32.119 31.700 -0.036 0.000 0.773 77 G N 1.258 110.036 108.800 -0.036 0.000 2.205 77 G HA2 -0.286 3.675 3.960 0.001 0.000 0.261 77 G HA3 -0.286 3.675 3.960 0.001 0.000 0.261 77 G C 0.663 175.548 174.900 -0.024 0.000 0.980 77 G CA 0.356 45.440 45.100 -0.026 0.000 0.632 77 G HN 0.430 nan 8.290 nan 0.000 0.533 78 V N -0.727 119.173 119.914 -0.023 0.000 3.097 78 V HA 0.835 4.955 4.120 0.001 0.000 0.223 78 V C 1.113 177.170 176.094 -0.062 0.000 1.199 78 V CA 1.783 64.078 62.300 -0.008 0.000 1.260 78 V CB 0.359 32.215 31.823 0.055 0.000 1.155 78 V HN 1.807 nan 8.190 nan 0.000 0.509 79 A N -0.393 122.370 122.820 -0.096 0.000 2.515 79 A HA 0.752 5.072 4.320 0.001 0.000 0.292 79 A C -1.319 176.036 177.584 -0.381 0.000 1.065 79 A CA -0.725 51.129 52.037 -0.305 0.000 0.641 79 A CB 1.037 19.729 19.000 -0.514 0.000 1.306 79 A HN 0.245 nan 8.150 nan 0.000 0.441 80 R N -0.761 119.432 120.500 -0.511 0.000 2.720 80 R HA 0.795 5.135 4.340 0.001 0.000 0.272 80 R C -1.631 174.284 176.300 -0.642 0.000 0.991 80 R CA -0.272 55.602 56.100 -0.377 0.000 1.010 80 R CB 1.196 31.367 30.300 -0.214 0.000 1.141 80 R HN 0.516 nan 8.270 nan 0.000 0.494 81 F N -0.059 119.894 119.950 0.006 0.000 2.565 81 F HA 0.465 4.992 4.527 0.001 0.000 0.313 81 F C 0.252 176.044 175.800 -0.013 0.000 1.091 81 F CA -1.037 56.996 58.000 0.054 0.000 0.915 81 F CB 1.813 40.951 39.000 0.230 0.000 1.208 81 F HN 0.104 nan 8.300 nan 0.000 0.453 82 R N 2.056 122.622 120.500 0.110 0.000 2.210 82 R HA 0.528 4.869 4.340 0.001 0.000 0.338 82 R C -1.233 174.985 176.300 -0.135 0.000 1.062 82 R CA -0.475 55.610 56.100 -0.025 0.000 0.902 82 R CB 0.996 31.283 30.300 -0.021 0.000 1.050 82 R HN 0.358 nan 8.270 nan 0.000 0.461 83 V N 3.764 123.447 119.914 -0.384 0.000 2.435 83 V HA 0.259 4.380 4.120 0.001 0.000 0.290 83 V C 0.179 175.951 176.094 -0.537 0.000 1.030 83 V CA -0.858 61.008 62.300 -0.722 0.000 0.881 83 V CB 1.519 32.528 31.823 -1.357 0.000 0.983 83 V HN 0.707 nan 8.190 nan 0.000 0.445 84 N N 2.801 121.270 118.700 -0.384 0.000 2.284 84 N HA 0.719 5.459 4.740 0.001 0.000 0.300 84 N C -1.037 174.458 175.510 -0.025 0.000 1.047 84 N CA -0.263 52.709 53.050 -0.129 0.000 0.821 84 N CB 2.440 40.896 38.487 -0.051 0.000 1.337 84 N HN 0.813 nan 8.380 nan 0.000 0.482 85 A N 2.736 125.615 122.820 0.098 0.000 2.355 85 A HA 0.804 5.124 4.320 0.001 0.000 0.317 85 A C -1.214 176.604 177.584 0.390 0.000 1.094 85 A CA -0.523 51.531 52.037 0.028 0.000 0.764 85 A CB 0.510 19.308 19.000 -0.336 0.000 1.230 85 A HN 0.683 nan 8.150 nan 0.000 0.448 86 F N -0.114 119.986 119.950 0.251 0.000 2.877 86 F HA 0.618 5.146 4.527 0.001 0.000 0.319 86 F C -1.161 174.810 175.800 0.284 0.000 1.174 86 F CA -1.230 56.960 58.000 0.316 0.000 0.903 86 F CB 0.977 40.061 39.000 0.140 0.000 1.357 86 F HN 0.438 nan 8.300 nan 0.000 0.472 87 N N 0.558 119.420 118.700 0.269 0.000 2.292 87 N HA 0.608 5.348 4.740 0.001 0.000 0.303 87 N C -1.760 173.871 175.510 0.202 0.000 1.140 87 N CA -0.556 52.546 53.050 0.086 0.000 0.788 87 N CB 2.540 41.039 38.487 0.020 0.000 1.361 87 N HN 0.730 nan 8.380 nan 0.000 0.489 88 Q N -0.501 119.352 119.800 0.088 0.000 2.590 88 Q HA 0.351 4.691 4.340 0.001 0.000 0.295 88 Q C -0.046 175.976 176.000 0.037 0.000 0.973 88 Q CA -0.783 55.096 55.803 0.126 0.000 0.768 88 Q CB 0.345 29.224 28.738 0.235 0.000 1.479 88 Q HN 0.342 nan 8.270 nan 0.000 0.419 89 N N -0.075 118.650 118.700 0.041 0.000 2.182 89 N HA -0.218 4.523 4.740 0.001 0.000 0.192 89 N C 0.864 176.365 175.510 -0.015 0.000 1.007 89 N CA 2.147 55.203 53.050 0.010 0.000 0.873 89 N CB 0.143 38.641 38.487 0.019 0.000 0.998 89 N HN 0.555 nan 8.380 nan 0.000 0.436 90 R N -1.517 118.978 120.500 -0.008 0.000 2.280 90 R HA 0.330 4.670 4.340 0.001 0.000 0.195 90 R C 0.884 177.142 176.300 -0.071 0.000 0.935 90 R CA 0.459 56.547 56.100 -0.019 0.000 1.033 90 R CB 0.641 30.948 30.300 0.012 0.000 0.964 90 R HN 0.244 nan 8.270 nan 0.000 0.489 91 G N 0.219 108.952 108.800 -0.111 0.000 2.347 91 G HA2 0.204 4.165 3.960 0.001 0.000 0.224 91 G HA3 0.204 4.165 3.960 0.001 0.000 0.224 91 G C -1.314 173.510 174.900 -0.126 0.000 1.318 91 G CA -0.537 44.402 45.100 -0.270 0.000 1.016 91 G HN 0.208 nan 8.290 nan 0.000 0.469 92 A N -0.769 122.065 122.820 0.023 0.000 2.429 92 A HA 0.762 5.082 4.320 0.001 0.000 0.242 92 A C 0.897 178.334 177.584 -0.245 0.000 1.088 92 A CA 1.420 53.448 52.037 -0.015 0.000 0.784 92 A CB 0.265 19.332 19.000 0.112 0.000 1.038 92 A HN 2.482 nan 8.150 nan 0.000 0.501 93 G N -1.999 106.412 108.800 -0.648 0.000 2.677 93 G HA2 0.787 4.748 3.960 0.001 0.000 0.291 93 G HA3 0.787 4.748 3.960 0.001 0.000 0.291 93 G C -0.969 173.378 174.900 -0.921 0.000 1.435 93 G CA 0.185 44.759 45.100 -0.875 0.000 0.826 93 G HN 1.970 nan 8.290 nan 0.000 0.491 94 A N -0.792 121.871 122.820 -0.261 0.000 2.612 94 A HA 0.827 5.147 4.320 0.001 0.000 0.293 94 A C -1.676 175.941 177.584 0.056 0.000 1.075 94 A CA -0.557 51.446 52.037 -0.057 0.000 0.680 94 A CB 1.844 20.689 19.000 -0.259 0.000 1.279 94 A HN 1.650 nan 8.150 nan 0.000 0.411 95 V N 1.051 120.873 119.914 -0.152 0.000 2.569 95 V HA 0.527 4.648 4.120 0.001 0.000 0.301 95 V C -1.590 174.287 176.094 -0.361 0.000 1.044 95 V CA -0.209 61.953 62.300 -0.230 0.000 0.874 95 V CB 1.228 32.933 31.823 -0.197 0.000 1.002 95 V HN 0.681 nan 8.190 nan 0.000 0.424 96 F N 3.930 123.780 119.950 -0.166 0.000 2.375 96 F HA 0.599 5.127 4.527 0.001 0.000 0.361 96 F C 0.762 176.593 175.800 0.052 0.000 1.117 96 F CA -0.625 57.331 58.000 -0.074 0.000 1.037 96 F CB 1.315 40.202 39.000 -0.188 0.000 1.192 96 F HN 0.281 nan 8.300 nan 0.000 0.452 97 R N 1.406 122.034 120.500 0.213 0.000 2.255 97 R HA 0.330 4.671 4.340 0.001 0.000 0.326 97 R C 0.246 176.666 176.300 0.201 0.000 0.986 97 R CA -0.608 55.591 56.100 0.166 0.000 0.847 97 R CB 1.525 31.858 30.300 0.055 0.000 1.111 97 R HN 0.547 nan 8.270 nan 0.000 0.452 98 T N 2.940 117.599 114.554 0.175 0.000 2.900 98 T HA 0.236 4.587 4.350 0.001 0.000 0.307 98 T C 0.373 174.941 174.700 -0.220 0.000 1.065 98 T CA -0.158 61.861 62.100 -0.136 0.000 1.105 98 T CB 0.357 69.135 68.868 -0.150 0.000 0.979 98 T HN 0.368 nan 8.240 nan 0.000 0.544 99 I N 6.091 126.429 120.570 -0.388 0.000 2.354 99 I HA 0.325 4.496 4.170 0.001 0.000 0.292 99 I C -1.794 174.090 176.117 -0.389 0.000 0.989 99 I CA -2.542 58.553 61.300 -0.342 0.000 1.188 99 I CB 1.968 39.770 38.000 -0.330 0.000 1.342 99 I HN 0.550 nan 8.210 nan 0.000 0.457 100 P HA 0.058 nan 4.420 nan 0.000 0.269 100 P C 0.396 177.303 177.300 -0.654 0.000 1.252 100 P CA -0.060 62.756 63.100 -0.474 0.000 0.780 100 P CB 0.998 32.413 31.700 -0.475 0.000 0.829 101 S N 3.541 119.052 115.700 -0.315 0.000 2.341 101 S HA -0.039 4.432 4.470 0.001 0.000 0.216 101 S C 0.933 175.538 174.600 0.007 0.000 1.034 101 S CA 0.255 58.332 58.200 -0.205 0.000 0.964 101 S CB -0.455 62.654 63.200 -0.152 0.000 0.882 101 S HN 0.398 nan 8.310 nan 0.000 0.469 102 K N 2.191 122.623 120.400 0.053 0.000 2.416 102 K HA 0.279 4.600 4.320 0.001 0.000 0.283 102 K C -0.900 175.822 176.600 0.203 0.000 1.037 102 K CA -0.301 56.041 56.287 0.092 0.000 0.995 102 K CB 0.478 32.999 32.500 0.034 0.000 0.938 102 K HN 0.130 nan 8.250 nan 0.000 0.475 103 V N 6.470 126.414 119.914 0.049 0.000 2.637 103 V HA 0.091 4.212 4.120 0.001 0.000 0.296 103 V C 0.385 176.398 176.094 -0.134 0.000 1.046 103 V CA -0.155 62.035 62.300 -0.184 0.000 1.066 103 V CB 0.627 32.286 31.823 -0.274 0.000 0.968 103 V HN 0.658 nan 8.190 nan 0.000 0.483 104 L N 4.360 125.467 121.223 -0.193 0.000 2.331 104 L HA 0.566 4.906 4.340 0.001 0.000 0.275 104 L C 0.600 177.390 176.870 -0.132 0.000 1.022 104 L CA -0.490 54.278 54.840 -0.120 0.000 0.812 104 L CB 2.211 44.215 42.059 -0.092 0.000 1.257 104 L HN 0.792 nan 8.230 nan 0.000 0.435 105 T N -1.650 112.850 114.554 -0.091 0.000 2.899 105 T HA 0.277 4.628 4.350 0.001 0.000 0.284 105 T C 1.218 175.853 174.700 -0.109 0.000 1.004 105 T CA -0.661 61.391 62.100 -0.080 0.000 1.043 105 T CB 1.083 69.924 68.868 -0.045 0.000 1.013 105 T HN 0.577 nan 8.240 nan 0.000 0.518 106 M N 0.286 119.815 119.600 -0.118 0.000 2.089 106 M HA -0.167 4.313 4.480 0.001 0.000 0.257 106 M C 2.480 178.696 176.300 -0.141 0.000 1.071 106 M CA 2.210 57.403 55.300 -0.178 0.000 1.096 106 M CB -0.548 31.938 32.600 -0.191 0.000 1.330 106 M HN 0.935 nan 8.290 nan 0.000 0.403 107 E N 0.477 120.624 120.200 -0.087 0.000 2.051 107 E HA -0.225 4.126 4.350 0.001 0.000 0.192 107 E C 1.697 178.261 176.600 -0.060 0.000 0.991 107 E CA 1.424 57.787 56.400 -0.063 0.000 0.799 107 E CB 0.006 29.684 29.700 -0.037 0.000 0.748 107 E HN 0.533 nan 8.360 nan 0.000 0.449 108 E N 0.005 120.169 120.200 -0.060 0.000 2.160 108 E HA -0.174 4.176 4.350 0.001 0.000 0.195 108 E C 1.873 178.437 176.600 -0.059 0.000 0.991 108 E CA 0.889 57.258 56.400 -0.052 0.000 0.810 108 E CB 0.009 29.679 29.700 -0.050 0.000 0.742 108 E HN 0.346 nan 8.360 nan 0.000 0.466 109 L N -0.578 120.592 121.223 -0.089 0.000 2.592 109 L HA 0.199 4.540 4.340 0.001 0.000 0.227 109 L C 1.144 177.960 176.870 -0.090 0.000 1.127 109 L CA 0.086 54.869 54.840 -0.095 0.000 0.884 109 L CB 0.183 42.155 42.059 -0.145 0.000 1.065 109 L HN 0.171 nan 8.230 nan 0.000 0.457 110 G N 1.031 109.783 108.800 -0.081 0.000 2.273 110 G HA2 -0.323 3.638 3.960 0.001 0.000 0.280 110 G HA3 -0.323 3.638 3.960 0.001 0.000 0.280 110 G C 0.117 174.967 174.900 -0.083 0.000 1.047 110 G CA 0.110 45.177 45.100 -0.056 0.000 0.869 110 G HN 0.301 nan 8.290 nan 0.000 0.502 111 M N 0.861 120.347 119.600 -0.191 0.000 2.108 111 M HA 0.502 4.983 4.480 0.001 0.000 0.354 111 M C 1.165 177.428 176.300 -0.063 0.000 1.229 111 M CA 0.291 55.400 55.300 -0.319 0.000 1.081 111 M CB 1.353 33.437 32.600 -0.859 0.000 1.606 111 M HN 0.249 nan 8.290 nan 0.000 0.467 112 G N 1.050 109.943 108.800 0.155 0.000 2.557 112 G HA2 0.212 4.172 3.960 0.001 0.000 0.292 112 G HA3 0.212 4.172 3.960 0.001 0.000 0.292 112 G C 0.582 175.541 174.900 0.098 0.000 1.237 112 G CA -0.497 44.664 45.100 0.103 0.000 0.978 112 G HN 0.709 nan 8.290 nan 0.000 0.498 113 E N -0.561 119.642 120.200 0.004 0.000 2.208 113 E HA -0.191 4.159 4.350 0.001 0.000 0.202 113 E C 2.531 179.097 176.600 -0.056 0.000 1.014 113 E CA 1.006 57.380 56.400 -0.043 0.000 0.819 113 E CB -0.763 28.916 29.700 -0.036 0.000 0.735 113 E HN 0.247 nan 8.360 nan 0.000 0.469 114 V N 0.189 120.058 119.914 -0.074 0.000 2.324 114 V HA -0.286 3.835 4.120 0.001 0.000 0.250 114 V C 1.906 177.865 176.094 -0.225 0.000 1.060 114 V CA 1.774 63.963 62.300 -0.184 0.000 1.042 114 V CB -0.448 31.197 31.823 -0.296 0.000 0.650 114 V HN 0.153 nan 8.190 nan 0.000 0.450 115 F N 0.486 120.351 119.950 -0.142 0.000 2.216 115 F HA -0.091 4.436 4.527 0.001 0.000 0.300 115 F C 2.384 178.081 175.800 -0.171 0.000 1.085 115 F CA 1.940 59.852 58.000 -0.146 0.000 1.326 115 F CB -0.438 38.451 39.000 -0.185 0.000 1.027 115 F HN 0.139 nan 8.300 nan 0.000 0.497 116 K N 0.060 120.389 120.400 -0.119 0.000 2.025 116 K HA -0.126 4.194 4.320 0.001 0.000 0.207 116 K C 2.163 178.750 176.600 -0.022 0.000 1.049 116 K CA 1.222 57.321 56.287 -0.313 0.000 0.933 116 K CB -0.267 31.910 32.500 -0.538 0.000 0.714 116 K HN 0.089 nan 8.250 nan 0.000 0.438 117 R N 0.709 121.192 120.500 -0.028 0.000 2.103 117 R HA -0.145 4.195 4.340 0.001 0.000 0.242 117 R C 2.293 178.605 176.300 0.020 0.000 1.142 117 R CA 1.392 57.494 56.100 0.004 0.000 0.960 117 R CB -0.503 29.777 30.300 -0.032 0.000 0.858 117 R HN 0.005 nan 8.270 nan 0.000 0.439 118 V N -0.031 119.882 119.914 -0.001 0.000 2.295 118 V HA -0.251 3.870 4.120 0.001 0.000 0.246 118 V C 2.061 178.222 176.094 0.112 0.000 1.049 118 V CA 2.119 64.431 62.300 0.021 0.000 1.024 118 V CB -0.400 31.418 31.823 -0.009 0.000 0.648 118 V HN 0.339 nan 8.190 nan 0.000 0.447 119 S N -0.464 115.358 115.700 0.203 0.000 2.400 119 S HA -0.234 4.236 4.470 0.001 0.000 0.232 119 S C 1.744 176.512 174.600 0.279 0.000 1.025 119 S CA 1.455 59.866 58.200 0.351 0.000 0.993 119 S CB -0.392 63.054 63.200 0.411 0.000 0.808 119 S HN 0.602 nan 8.310 nan 0.000 0.478 120 D N 1.454 121.981 120.400 0.213 0.000 2.312 120 D HA -0.003 4.637 4.640 0.001 0.000 0.211 120 D C 0.864 177.233 176.300 0.115 0.000 0.964 120 D CA 0.248 54.353 54.000 0.175 0.000 0.877 120 D CB -0.239 40.658 40.800 0.161 0.000 0.924 120 D HN 0.367 nan 8.370 nan 0.000 0.515 121 V N 0.487 120.448 119.914 0.078 0.000 2.843 121 V HA -0.024 4.097 4.120 0.001 0.000 0.305 121 V C -1.276 174.848 176.094 0.050 0.000 1.120 121 V CA -0.744 61.579 62.300 0.039 0.000 1.254 121 V CB 0.282 32.101 31.823 -0.006 0.000 0.901 121 V HN -0.060 nan 8.190 nan 0.000 0.503 122 P HA 0.072 nan 4.420 nan 0.000 0.231 122 P C 0.178 177.491 177.300 0.021 0.000 1.168 122 P CA 0.782 63.914 63.100 0.053 0.000 0.779 122 P CB 0.122 31.847 31.700 0.040 0.000 0.844 123 R N -3.105 117.389 120.500 -0.010 0.000 2.774 123 R HA 0.567 4.907 4.340 0.001 0.000 0.279 123 R C -0.617 175.649 176.300 -0.057 0.000 1.022 123 R CA -0.369 55.711 56.100 -0.033 0.000 0.855 123 R CB 0.256 30.529 30.300 -0.046 0.000 1.279 123 R HN 0.046 nan 8.270 nan 0.000 0.485 124 G N -0.034 108.727 108.800 -0.066 0.000 2.352 124 G HA2 0.193 4.153 3.960 0.001 0.000 0.324 124 G HA3 0.193 4.153 3.960 0.001 0.000 0.324 124 G C -2.086 172.748 174.900 -0.109 0.000 1.249 124 G CA -0.365 44.689 45.100 -0.076 0.000 1.053 124 G HN 0.726 nan 8.290 nan 0.000 0.492 125 L N -0.157 121.000 121.223 -0.110 0.000 2.362 125 L HA 0.849 5.189 4.340 0.001 0.000 0.275 125 L C -0.401 176.375 176.870 -0.157 0.000 0.998 125 L CA -0.841 53.924 54.840 -0.124 0.000 0.820 125 L CB 2.019 44.041 42.059 -0.061 0.000 1.270 125 L HN 0.828 nan 8.230 nan 0.000 0.415 126 V N 6.188 125.960 119.914 -0.235 0.000 2.531 126 V HA 0.512 4.633 4.120 0.001 0.000 0.301 126 V C -0.460 175.615 176.094 -0.031 0.000 1.034 126 V CA -0.532 61.658 62.300 -0.184 0.000 0.865 126 V CB 1.828 33.435 31.823 -0.360 0.000 0.995 126 V HN 0.597 nan 8.190 nan 0.000 0.424 127 L N 5.215 126.458 121.223 0.034 0.000 2.333 127 L HA 0.672 5.012 4.340 0.001 0.000 0.280 127 L C -0.752 176.191 176.870 0.121 0.000 1.004 127 L CA -0.809 54.081 54.840 0.083 0.000 0.820 127 L CB 2.050 44.144 42.059 0.059 0.000 1.247 127 L HN 0.338 nan 8.230 nan 0.000 0.416 128 V N 1.900 121.908 119.914 0.156 0.000 2.384 128 V HA 0.606 4.727 4.120 0.001 0.000 0.287 128 V C 0.288 176.459 176.094 0.128 0.000 1.020 128 V CA -0.329 62.067 62.300 0.160 0.000 0.850 128 V CB 1.678 33.615 31.823 0.190 0.000 0.987 128 V HN 0.917 nan 8.190 nan 0.000 0.436 129 T N 1.322 115.941 114.554 0.108 0.000 2.887 129 T HA 0.980 5.331 4.350 0.001 0.000 0.292 129 T C -0.218 174.503 174.700 0.035 0.000 1.087 129 T CA -0.226 61.920 62.100 0.077 0.000 1.009 129 T CB 2.248 71.161 68.868 0.075 0.000 1.203 129 T HN 1.698 nan 8.240 nan 0.000 0.518 130 G N 0.903 109.688 108.800 -0.025 0.000 2.345 130 G HA2 0.429 4.390 3.960 0.001 0.000 0.310 130 G HA3 0.429 4.390 3.960 0.001 0.000 0.310 130 G C -3.455 171.300 174.900 -0.242 0.000 1.476 130 G CA -0.647 44.405 45.100 -0.080 0.000 0.978 130 G HN 0.735 nan 8.290 nan 0.000 0.656 131 P HA 0.235 nan 4.420 nan 0.000 0.273 131 P C 0.983 178.056 177.300 -0.379 0.000 1.258 131 P CA 0.339 63.292 63.100 -0.245 0.000 0.802 131 P CB -0.187 31.460 31.700 -0.089 0.000 1.040 132 T N -3.991 110.432 114.554 -0.218 0.000 2.937 132 T HA 0.294 4.644 4.350 0.001 0.000 0.316 132 T C 1.440 176.105 174.700 -0.058 0.000 1.079 132 T CA 0.450 62.504 62.100 -0.077 0.000 1.131 132 T CB -0.522 68.399 68.868 0.088 0.000 1.000 132 T HN 0.875 nan 8.240 nan 0.000 0.549 133 G N 2.145 110.932 108.800 -0.022 0.000 2.550 133 G HA2 -0.417 3.543 3.960 0.001 0.000 0.233 133 G HA3 -0.417 3.543 3.960 0.001 0.000 0.233 133 G C 1.397 176.286 174.900 -0.018 0.000 1.170 133 G CA 0.943 46.040 45.100 -0.005 0.000 0.693 133 G HN 1.971 nan 8.290 nan 0.000 0.512 134 S N 0.628 116.298 115.700 -0.051 0.000 2.476 134 S HA 0.158 4.629 4.470 0.001 0.000 0.260 134 S C 2.517 177.107 174.600 -0.017 0.000 1.009 134 S CA 1.859 60.031 58.200 -0.046 0.000 0.980 134 S CB -0.754 62.403 63.200 -0.072 0.000 0.751 134 S HN 2.705 nan 8.310 nan 0.000 0.511 135 G N 0.582 109.388 108.800 0.011 0.000 2.141 135 G HA2 -0.216 3.745 3.960 0.001 0.000 0.195 135 G HA3 -0.216 3.745 3.960 0.001 0.000 0.195 135 G C 0.496 175.439 174.900 0.071 0.000 1.012 135 G CA 0.259 45.386 45.100 0.046 0.000 0.696 135 G HN 0.564 nan 8.290 nan 0.000 0.508 136 K N 0.415 120.857 120.400 0.071 0.000 1.984 136 K HA 0.020 4.340 4.320 0.001 0.000 0.209 136 K C 2.657 179.323 176.600 0.111 0.000 1.046 136 K CA 1.545 57.888 56.287 0.093 0.000 0.934 136 K CB -0.346 32.205 32.500 0.086 0.000 0.717 136 K HN 0.249 nan 8.250 nan 0.000 0.438 137 S N 0.925 116.715 115.700 0.150 0.000 2.380 137 S HA -0.189 4.281 4.470 0.001 0.000 0.229 137 S C 2.087 176.790 174.600 0.173 0.000 1.043 137 S CA 2.041 60.372 58.200 0.218 0.000 1.038 137 S CB -0.603 62.781 63.200 0.308 0.000 0.872 137 S HN 0.371 nan 8.310 nan 0.000 0.456 138 T N 1.829 116.486 114.554 0.170 0.000 2.674 138 T HA -0.115 4.236 4.350 0.001 0.000 0.265 138 T C 2.104 176.714 174.700 -0.149 0.000 1.039 138 T CA 1.822 63.889 62.100 -0.056 0.000 1.150 138 T CB -0.913 67.991 68.868 0.060 0.000 0.864 138 T HN 0.430 nan 8.240 nan 0.000 0.427 139 T N 2.436 116.960 114.554 -0.050 0.000 2.720 139 T HA -0.019 4.332 4.350 0.001 0.000 0.268 139 T C 2.002 176.643 174.700 -0.098 0.000 1.037 139 T CA 0.974 63.026 62.100 -0.080 0.000 1.144 139 T CB -0.555 68.331 68.868 0.031 0.000 0.864 139 T HN 0.223 nan 8.240 nan 0.000 0.444 140 L N 0.654 121.843 121.223 -0.056 0.000 2.012 140 L HA -0.135 4.205 4.340 0.001 0.000 0.210 140 L C 3.042 179.794 176.870 -0.195 0.000 1.073 140 L CA 1.341 56.107 54.840 -0.123 0.000 0.748 140 L CB -0.690 41.337 42.059 -0.052 0.000 0.891 140 L HN 0.245 nan 8.230 nan 0.000 0.431 141 A N -0.056 122.641 122.820 -0.204 0.000 1.908 141 A HA -0.230 4.090 4.320 0.001 0.000 0.218 141 A C 2.519 180.015 177.584 -0.145 0.000 1.181 141 A CA 1.929 53.845 52.037 -0.201 0.000 0.627 141 A CB -0.777 17.736 19.000 -0.811 0.000 0.818 141 A HN 0.432 nan 8.150 nan 0.000 0.445 142 A N -0.591 122.097 122.820 -0.219 0.000 1.902 142 A HA -0.128 4.193 4.320 0.001 0.000 0.217 142 A C 2.263 179.788 177.584 -0.100 0.000 1.181 142 A CA 1.849 53.789 52.037 -0.163 0.000 0.623 142 A CB -0.559 18.314 19.000 -0.210 0.000 0.818 142 A HN 0.544 nan 8.150 nan 0.000 0.443 143 M N -0.567 118.954 119.600 -0.132 0.000 2.108 143 M HA -0.133 4.347 4.480 0.001 0.000 0.261 143 M C 2.088 178.319 176.300 -0.114 0.000 1.066 143 M CA 1.475 56.725 55.300 -0.084 0.000 1.107 143 M CB -0.537 31.984 32.600 -0.132 0.000 1.356 143 M HN 0.365 nan 8.290 nan 0.000 0.406 144 L N -0.490 120.574 121.223 -0.265 0.000 2.093 144 L HA -0.204 4.136 4.340 0.001 0.000 0.208 144 L C 2.047 178.794 176.870 -0.207 0.000 1.085 144 L CA 1.176 55.823 54.840 -0.321 0.000 0.755 144 L CB -0.754 40.982 42.059 -0.539 0.000 0.904 144 L HN 0.302 nan 8.230 nan 0.000 0.435 145 D N -0.485 119.866 120.400 -0.082 0.000 2.117 145 D HA -0.288 4.352 4.640 0.001 0.000 0.197 145 D C 2.089 178.384 176.300 -0.007 0.000 0.987 145 D CA 1.217 55.219 54.000 0.003 0.000 0.829 145 D CB -0.084 40.743 40.800 0.045 0.000 0.961 145 D HN 0.296 nan 8.370 nan 0.000 0.460 146 Y N 0.866 121.112 120.300 -0.091 0.000 2.128 146 Y HA -0.184 4.366 4.550 0.001 0.000 0.284 146 Y C 1.897 177.749 175.900 -0.080 0.000 1.154 146 Y CA 1.591 59.646 58.100 -0.075 0.000 1.149 146 Y CB -0.522 37.904 38.460 -0.056 0.000 0.976 146 Y HN 0.044 nan 8.280 nan 0.000 0.505 147 L N 0.340 121.430 121.223 -0.222 0.000 2.046 147 L HA -0.257 4.084 4.340 0.001 0.000 0.208 147 L C 2.441 179.138 176.870 -0.289 0.000 1.077 147 L CA 1.668 56.325 54.840 -0.304 0.000 0.747 147 L CB -0.785 41.218 42.059 -0.092 0.000 0.896 147 L HN 0.280 nan 8.230 nan 0.000 0.432 148 N N 0.345 118.922 118.700 -0.205 0.000 2.166 148 N HA -0.187 4.553 4.740 0.001 0.000 0.186 148 N C 1.537 176.922 175.510 -0.209 0.000 1.019 148 N CA 1.271 54.218 53.050 -0.171 0.000 0.856 148 N CB -0.179 38.244 38.487 -0.106 0.000 0.993 148 N HN 0.265 nan 8.380 nan 0.000 0.426 149 N N -0.994 117.575 118.700 -0.219 0.000 2.396 149 N HA -0.058 4.682 4.740 0.001 0.000 0.180 149 N C 1.304 176.624 175.510 -0.316 0.000 1.028 149 N CA 1.581 54.501 53.050 -0.216 0.000 0.893 149 N CB -0.089 38.315 38.487 -0.138 0.000 0.967 149 N HN 0.566 nan 8.380 nan 0.000 0.440 150 T N -3.624 110.665 114.554 -0.442 0.000 2.964 150 T HA 0.257 4.608 4.350 0.001 0.000 0.249 150 T C 0.627 175.032 174.700 -0.492 0.000 1.000 150 T CA -0.058 61.765 62.100 -0.462 0.000 0.992 150 T CB 0.872 69.386 68.868 -0.589 0.000 1.087 150 T HN -0.131 nan 8.240 nan 0.000 0.489 151 K N 0.647 120.736 120.400 -0.517 0.000 2.259 151 K HA 0.462 4.782 4.320 0.001 0.000 0.249 151 K C -1.547 174.730 176.600 -0.539 0.000 0.942 151 K CA -0.907 55.051 56.287 -0.548 0.000 0.816 151 K CB 1.814 33.937 32.500 -0.629 0.000 1.155 151 K HN 0.129 nan 8.250 nan 0.000 0.428 152 Y N 2.195 122.368 120.300 -0.211 0.000 2.767 152 Y HA 0.147 4.697 4.550 0.001 0.000 0.354 152 Y C 0.113 176.106 175.900 0.154 0.000 1.292 152 Y CA -0.351 57.730 58.100 -0.032 0.000 1.749 152 Y CB -0.175 38.282 38.460 -0.005 0.000 1.841 152 Y HN 0.442 nan 8.280 nan 0.000 0.454 153 H N -1.027 118.094 119.070 0.085 0.000 2.824 153 H HA 0.316 4.872 4.556 0.001 0.000 0.345 153 H C -0.860 174.552 175.328 0.139 0.000 1.252 153 H CA -1.550 54.560 56.048 0.103 0.000 1.246 153 H CB 1.151 30.953 29.762 0.068 0.000 1.908 153 H HN 0.444 nan 8.280 nan 0.000 0.601 154 H N 1.002 120.152 119.070 0.132 0.000 2.581 154 H HA 0.392 4.948 4.556 0.001 0.000 0.308 154 H C -0.683 174.668 175.328 0.038 0.000 1.040 154 H CA -0.501 55.581 56.048 0.057 0.000 1.231 154 H CB 0.253 30.029 29.762 0.022 0.000 1.396 154 H HN 0.319 nan 8.280 nan 0.000 0.467 155 I N 6.900 127.579 120.570 0.182 0.000 2.304 155 I HA 0.081 4.252 4.170 0.001 0.000 0.291 155 I C -0.669 175.421 176.117 -0.045 0.000 1.018 155 I CA -0.549 60.754 61.300 0.004 0.000 1.260 155 I CB 1.254 39.245 38.000 -0.016 0.000 1.390 155 I HN 0.409 nan 8.210 nan 0.000 0.475 156 L N 7.762 128.864 121.223 -0.203 0.000 2.322 156 L HA 0.648 4.989 4.340 0.001 0.000 0.281 156 L C 0.089 176.927 176.870 -0.053 0.000 1.014 156 L CA 0.210 54.960 54.840 -0.150 0.000 0.815 156 L CB 1.810 43.691 42.059 -0.297 0.000 1.247 156 L HN 0.688 nan 8.230 nan 0.000 0.421 157 T N 2.685 117.238 114.554 -0.003 0.000 2.907 157 T HA 0.767 5.118 4.350 0.001 0.000 0.292 157 T C -0.528 174.187 174.700 0.026 0.000 1.043 157 T CA -0.615 61.503 62.100 0.030 0.000 1.003 157 T CB 1.291 70.192 68.868 0.054 0.000 1.084 157 T HN 0.467 nan 8.240 nan 0.000 0.483 158 I N 1.640 122.244 120.570 0.057 0.000 2.478 158 I HA 0.502 4.673 4.170 0.001 0.000 0.287 158 I C -0.507 175.643 176.117 0.054 0.000 1.042 158 I CA -0.627 60.669 61.300 -0.005 0.000 1.067 158 I CB 1.973 39.982 38.000 0.015 0.000 1.233 158 I HN 0.741 nan 8.210 nan 0.000 0.431 159 E N 4.059 124.217 120.200 -0.070 0.000 2.383 159 E HA 0.429 4.779 4.350 0.001 0.000 0.275 159 E C -1.567 175.006 176.600 -0.045 0.000 0.918 159 E CA -0.869 55.560 56.400 0.048 0.000 0.764 159 E CB 2.973 32.719 29.700 0.077 0.000 1.252 159 E HN 0.356 nan 8.360 nan 0.000 0.449 160 D N 2.433 122.892 120.400 0.099 0.000 2.429 160 D HA 0.250 4.891 4.640 0.001 0.000 0.255 160 D C -2.414 173.959 176.300 0.121 0.000 1.257 160 D CA -1.551 52.504 54.000 0.091 0.000 0.890 160 D CB 0.901 41.814 40.800 0.190 0.000 1.267 160 D HN 0.160 nan 8.370 nan 0.000 0.521 161 P HA 0.430 nan 4.420 nan 0.000 0.297 161 P C 0.257 177.575 177.300 0.031 0.000 1.307 161 P CA -0.682 62.446 63.100 0.047 0.000 0.773 161 P CB 1.256 32.979 31.700 0.039 0.000 1.265 162 I N 0.766 121.345 120.570 0.014 0.000 2.598 162 I HA -0.053 4.117 4.170 0.001 0.000 0.284 162 I C 1.697 177.805 176.117 -0.015 0.000 1.140 162 I CA 0.488 61.799 61.300 0.019 0.000 1.420 162 I CB 0.203 38.214 38.000 0.019 0.000 1.387 162 I HN 0.385 nan 8.210 nan 0.000 0.553 163 E N 4.912 125.107 120.200 -0.009 0.000 2.046 163 E HA 0.110 4.460 4.350 0.001 0.000 0.199 163 E C -0.298 176.169 176.600 -0.222 0.000 0.948 163 E CA 0.346 56.660 56.400 -0.143 0.000 0.876 163 E CB 0.104 29.720 29.700 -0.140 0.000 0.901 163 E HN 0.317 nan 8.360 nan 0.000 0.479 164 F N 1.372 121.291 119.950 -0.051 0.000 2.412 164 F HA 0.158 4.686 4.527 0.001 0.000 0.348 164 F C 0.024 175.736 175.800 -0.147 0.000 1.102 164 F CA -0.459 57.457 58.000 -0.139 0.000 1.196 164 F CB 0.925 39.800 39.000 -0.209 0.000 1.144 164 F HN -0.160 nan 8.300 nan 0.000 0.541 165 V N 4.286 124.196 119.914 -0.006 0.000 2.347 165 V HA 0.236 4.356 4.120 0.001 0.000 0.280 165 V C 0.081 176.116 176.094 -0.099 0.000 1.021 165 V CA -0.766 61.528 62.300 -0.011 0.000 0.847 165 V CB 0.556 32.372 31.823 -0.012 0.000 0.990 165 V HN 0.638 nan 8.190 nan 0.000 0.444 166 H N 3.046 122.145 119.070 0.048 0.000 2.482 166 H HA 0.471 5.028 4.556 0.001 0.000 0.344 166 H C -0.405 174.930 175.328 0.011 0.000 1.151 166 H CA -0.416 55.643 56.048 0.019 0.000 1.300 166 H CB 2.257 32.019 29.762 0.001 0.000 1.494 166 H HN 0.640 nan 8.280 nan 0.000 0.542 167 E N 0.679 120.950 120.200 0.118 0.000 2.179 167 E HA 0.201 4.551 4.350 0.001 0.000 0.275 167 E C -0.732 175.903 176.600 0.057 0.000 0.945 167 E CA -0.714 55.725 56.400 0.065 0.000 0.792 167 E CB 0.986 30.705 29.700 0.031 0.000 1.125 167 E HN 0.450 nan 8.360 nan 0.000 0.397 168 S N 3.972 119.697 115.700 0.041 0.000 2.506 168 S HA 0.033 4.504 4.470 0.001 0.000 0.291 168 S C 0.266 174.872 174.600 0.010 0.000 1.230 168 S CA 0.060 58.276 58.200 0.026 0.000 1.107 168 S CB 0.470 63.684 63.200 0.023 0.000 0.942 168 S HN 0.448 nan 8.310 nan 0.000 0.502 169 K N 3.343 123.737 120.400 -0.010 0.000 2.878 169 K HA 0.218 4.539 4.320 0.001 0.000 0.204 169 K C 1.580 178.150 176.600 -0.049 0.000 1.093 169 K CA -0.186 56.083 56.287 -0.031 0.000 1.250 169 K CB -0.064 32.406 32.500 -0.051 0.000 1.692 169 K HN 0.276 nan 8.250 nan 0.000 0.470 170 K N 0.377 120.695 120.400 -0.137 0.000 2.243 170 K HA 0.121 4.441 4.320 0.001 0.000 0.201 170 K C 0.650 177.180 176.600 -0.118 0.000 1.051 170 K CA 0.263 56.412 56.287 -0.230 0.000 0.970 170 K CB 0.159 32.257 32.500 -0.670 0.000 0.755 170 K HN 0.172 nan 8.250 nan 0.000 0.465 171 C N 1.834 121.080 119.300 -0.090 0.000 2.466 171 C HA 0.274 4.734 4.460 0.001 0.000 0.379 171 C C 0.248 175.261 174.990 0.038 0.000 1.251 171 C CA -1.262 57.757 59.018 0.001 0.000 2.263 171 C CB 0.087 27.825 27.740 -0.003 0.000 2.511 171 C HN 0.334 nan 8.230 nan 0.000 0.573 172 L N 4.433 125.698 121.223 0.069 0.000 2.360 172 L HA 0.502 4.842 4.340 0.001 0.000 0.276 172 L C -0.426 176.512 176.870 0.114 0.000 1.121 172 L CA 0.709 55.570 54.840 0.035 0.000 0.845 172 L CB 0.399 42.408 42.059 -0.084 0.000 1.143 172 L HN 0.492 nan 8.230 nan 0.000 0.452 173 V N 5.667 125.630 119.914 0.083 0.000 2.357 173 V HA 0.495 4.615 4.120 0.001 0.000 0.284 173 V C -0.317 175.842 176.094 0.109 0.000 1.018 173 V CA -0.667 61.694 62.300 0.102 0.000 0.841 173 V CB 1.192 33.053 31.823 0.062 0.000 0.991 173 V HN 0.806 nan 8.190 nan 0.000 0.437 174 N N 4.347 123.140 118.700 0.155 0.000 2.443 174 N HA 0.420 5.161 4.740 0.001 0.000 0.269 174 N C -0.826 174.733 175.510 0.082 0.000 0.985 174 N CA -0.417 52.708 53.050 0.125 0.000 0.921 174 N CB 2.394 41.000 38.487 0.199 0.000 1.195 174 N HN 0.677 nan 8.380 nan 0.000 0.492 175 Q N 1.745 121.583 119.800 0.063 0.000 2.316 175 Q HA 0.448 4.788 4.340 0.001 0.000 0.264 175 Q C -0.374 175.640 176.000 0.024 0.000 0.987 175 Q CA -0.536 55.298 55.803 0.051 0.000 0.852 175 Q CB 2.382 31.165 28.738 0.074 0.000 1.287 175 Q HN 0.195 nan 8.270 nan 0.000 0.448 176 R N 1.923 122.423 120.500 -0.001 0.000 2.360 176 R HA 0.225 4.565 4.340 0.001 0.000 0.318 176 R C -0.777 175.479 176.300 -0.073 0.000 0.950 176 R CA -0.529 55.550 56.100 -0.035 0.000 0.837 176 R CB 1.683 31.952 30.300 -0.051 0.000 1.165 176 R HN 0.573 nan 8.270 nan 0.000 0.458 177 E N 3.085 123.249 120.200 -0.060 0.000 2.194 177 E HA 0.122 4.472 4.350 0.001 0.000 0.284 177 E C -0.286 176.232 176.600 -0.136 0.000 1.035 177 E CA -0.500 55.857 56.400 -0.072 0.000 0.836 177 E CB 1.017 30.706 29.700 -0.019 0.000 1.070 177 E HN 0.224 nan 8.360 nan 0.000 0.401 178 V N 5.528 125.288 119.914 -0.257 0.000 2.763 178 V HA -0.075 4.045 4.120 0.001 0.000 0.306 178 V C 0.556 176.470 176.094 -0.301 0.000 1.059 178 V CA 1.102 63.135 62.300 -0.445 0.000 1.138 178 V CB 0.113 31.470 31.823 -0.777 0.000 0.940 178 V HN 1.094 nan 8.190 nan 0.000 0.489 179 H N 0.491 119.504 119.070 -0.094 0.000 4.515 179 H HA -0.223 4.333 4.556 0.001 0.000 0.114 179 H C 1.909 177.220 175.328 -0.028 0.000 0.658 179 H CA 1.757 57.778 56.048 -0.044 0.000 1.231 179 H CB -0.668 29.082 29.762 -0.021 0.000 0.647 179 H HN 0.598 nan 8.280 nan 0.000 0.590 180 R N 0.251 120.784 120.500 0.055 0.000 2.144 180 R HA 0.009 4.350 4.340 0.001 0.000 0.195 180 R C 0.612 176.914 176.300 0.003 0.000 1.077 180 R CA 1.114 57.236 56.100 0.037 0.000 1.120 180 R CB 0.607 30.932 30.300 0.042 0.000 1.060 180 R HN 0.181 nan 8.270 nan 0.000 0.520 181 D N -0.099 120.287 120.400 -0.023 0.000 2.354 181 D HA 0.051 4.691 4.640 0.001 0.000 0.209 181 D C 0.273 176.546 176.300 -0.046 0.000 1.015 181 D CA 0.625 54.608 54.000 -0.028 0.000 0.867 181 D CB 1.055 41.837 40.800 -0.029 0.000 0.933 181 D HN 0.102 nan 8.370 nan 0.000 0.520 182 T N -0.897 113.610 114.554 -0.078 0.000 2.853 182 T HA 0.345 4.695 4.350 0.001 0.000 0.311 182 T C 0.408 175.041 174.700 -0.113 0.000 1.307 182 T CA -0.621 61.424 62.100 -0.093 0.000 1.019 182 T CB 0.959 69.751 68.868 -0.126 0.000 1.264 182 T HN -0.221 nan 8.240 nan 0.000 0.497 183 L N 1.690 122.864 121.223 -0.083 0.000 2.240 183 L HA 0.442 4.783 4.340 0.001 0.000 0.211 183 L C 1.371 178.166 176.870 -0.125 0.000 1.106 183 L CA 0.763 55.565 54.840 -0.063 0.000 0.793 183 L CB -0.156 41.894 42.059 -0.015 0.000 0.927 183 L HN 0.817 nan 8.230 nan 0.000 0.446 184 G N -3.255 105.446 108.800 -0.166 0.000 2.506 184 G HA2 0.235 4.196 3.960 0.001 0.000 0.292 184 G HA3 0.235 4.196 3.960 0.001 0.000 0.292 184 G C -0.511 174.285 174.900 -0.174 0.000 1.425 184 G CA -0.717 44.270 45.100 -0.188 0.000 0.788 184 G HN -0.211 nan 8.290 nan 0.000 0.490 185 F N 0.853 120.758 119.950 -0.075 0.000 2.095 185 F HA -0.087 4.441 4.527 0.001 0.000 0.298 185 F C 3.103 178.889 175.800 -0.024 0.000 1.104 185 F CA 2.343 60.317 58.000 -0.044 0.000 1.232 185 F CB -0.209 38.771 39.000 -0.033 0.000 0.987 185 F HN 0.369 nan 8.300 nan 0.000 0.475 186 S N -0.231 115.572 115.700 0.171 0.000 2.353 186 S HA -0.215 4.256 4.470 0.001 0.000 0.222 186 S C 1.863 176.497 174.600 0.057 0.000 1.035 186 S CA 1.595 59.855 58.200 0.101 0.000 1.025 186 S CB -0.379 62.867 63.200 0.077 0.000 0.902 186 S HN 0.299 nan 8.310 nan 0.000 0.440 187 E N 1.912 122.129 120.200 0.028 0.000 2.038 187 E HA -0.040 4.310 4.350 0.001 0.000 0.195 187 E C 2.308 178.908 176.600 -0.001 0.000 1.000 187 E CA 1.302 57.706 56.400 0.007 0.000 0.803 187 E CB -0.804 28.890 29.700 -0.010 0.000 0.750 187 E HN 0.480 nan 8.360 nan 0.000 0.448 188 A N 0.504 123.311 122.820 -0.021 0.000 1.908 188 A HA -0.161 4.159 4.320 0.001 0.000 0.218 188 A C 2.305 179.889 177.584 0.001 0.000 1.181 188 A CA 1.327 53.347 52.037 -0.028 0.000 0.627 188 A CB -0.745 18.210 19.000 -0.075 0.000 0.818 188 A HN 0.224 nan 8.150 nan 0.000 0.445 189 L N -1.277 119.968 121.223 0.036 0.000 2.056 189 L HA -0.153 4.188 4.340 0.001 0.000 0.207 189 L C 2.877 179.764 176.870 0.028 0.000 1.078 189 L CA 1.240 56.105 54.840 0.043 0.000 0.749 189 L CB -0.360 41.747 42.059 0.079 0.000 0.901 189 L HN 0.354 nan 8.230 nan 0.000 0.433 190 R N -0.937 119.582 120.500 0.032 0.000 2.096 190 R HA -0.132 4.208 4.340 0.001 0.000 0.235 190 R C 2.431 178.742 176.300 0.018 0.000 1.127 190 R CA 1.540 57.657 56.100 0.028 0.000 0.968 190 R CB -0.266 30.051 30.300 0.029 0.000 0.861 190 R HN 0.266 nan 8.270 nan 0.000 0.440 191 S N 0.487 116.192 115.700 0.008 0.000 2.371 191 S HA -0.068 4.402 4.470 0.001 0.000 0.224 191 S C 2.054 176.648 174.600 -0.010 0.000 1.029 191 S CA 0.924 59.125 58.200 0.002 0.000 0.978 191 S CB -0.085 63.114 63.200 -0.002 0.000 0.833 191 S HN 0.463 nan 8.310 nan 0.000 0.466 192 A N 2.123 124.925 122.820 -0.029 0.000 1.903 192 A HA -0.157 4.163 4.320 0.001 0.000 0.219 192 A C 1.984 179.507 177.584 -0.103 0.000 1.191 192 A CA 1.503 53.490 52.037 -0.082 0.000 0.638 192 A CB -1.048 17.890 19.000 -0.103 0.000 0.823 192 A HN 0.491 nan 8.150 nan 0.000 0.451 193 L N -1.580 119.618 121.223 -0.041 0.000 2.351 193 L HA -0.173 4.168 4.340 0.001 0.000 0.220 193 L C 1.908 178.808 176.870 0.050 0.000 1.127 193 L CA 1.300 56.162 54.840 0.036 0.000 0.786 193 L CB -0.436 41.679 42.059 0.093 0.000 0.914 193 L HN 0.430 nan 8.230 nan 0.000 0.443 194 R N -0.518 119.995 120.500 0.021 0.000 2.577 194 R HA 0.128 4.469 4.340 0.001 0.000 0.344 194 R C 0.421 176.740 176.300 0.032 0.000 1.037 194 R CA -0.059 56.061 56.100 0.033 0.000 1.102 194 R CB 0.413 30.731 30.300 0.030 0.000 1.313 194 R HN 0.305 nan 8.270 nan 0.000 0.561 195 E N 1.121 121.334 120.200 0.022 0.000 2.499 195 E HA -0.006 4.344 4.350 0.001 0.000 0.199 195 E C -0.846 175.828 176.600 0.124 0.000 1.016 195 E CA -0.215 56.225 56.400 0.067 0.000 0.933 195 E CB 0.317 30.058 29.700 0.068 0.000 1.050 195 E HN 0.081 nan 8.360 nan 0.000 0.462 196 D N 2.060 122.508 120.400 0.080 0.000 2.802 196 D HA -0.125 4.515 4.640 0.001 0.000 0.229 196 D C -2.618 173.778 176.300 0.159 0.000 1.203 196 D CA 0.252 54.324 54.000 0.120 0.000 0.712 196 D CB 0.044 40.918 40.800 0.123 0.000 0.973 196 D HN 0.130 nan 8.370 nan 0.000 0.407 197 P HA 0.328 nan 4.420 nan 0.000 0.301 197 P C -0.209 177.005 177.300 -0.144 0.000 1.337 197 P CA -0.496 62.401 63.100 -0.338 0.000 0.889 197 P CB 1.462 32.832 31.700 -0.550 0.000 1.050 198 D N 1.589 121.938 120.400 -0.085 0.000 2.183 198 D HA 0.085 4.726 4.640 0.001 0.000 0.205 198 D C 0.395 176.701 176.300 0.011 0.000 0.962 198 D CA 1.140 55.105 54.000 -0.059 0.000 0.849 198 D CB 0.006 40.632 40.800 -0.290 0.000 0.978 198 D HN 0.339 nan 8.370 nan 0.000 0.488 199 I N 0.865 121.425 120.570 -0.016 0.000 2.533 199 I HA 0.357 4.527 4.170 0.001 0.000 0.290 199 I C -1.050 175.074 176.117 0.011 0.000 1.056 199 I CA -0.653 60.693 61.300 0.076 0.000 1.057 199 I CB 2.607 40.706 38.000 0.165 0.000 1.240 199 I HN -0.215 nan 8.210 nan 0.000 0.423 200 I N 6.497 127.116 120.570 0.081 0.000 2.447 200 I HA 0.325 4.495 4.170 0.001 0.000 0.287 200 I C -1.013 175.197 176.117 0.156 0.000 1.023 200 I CA -0.765 60.562 61.300 0.045 0.000 1.083 200 I CB 2.161 40.153 38.000 -0.014 0.000 1.245 200 I HN 0.318 nan 8.210 nan 0.000 0.434 201 L N 8.904 130.201 121.223 0.123 0.000 2.257 201 L HA 0.473 4.813 4.340 0.001 0.000 0.290 201 L C -0.179 176.787 176.870 0.160 0.000 1.044 201 L CA -0.377 54.560 54.840 0.161 0.000 0.810 201 L CB 1.345 43.461 42.059 0.096 0.000 1.193 201 L HN 0.446 nan 8.230 nan 0.000 0.425 202 V N 3.771 123.789 119.914 0.174 0.000 2.320 202 V HA 0.543 4.664 4.120 0.001 0.000 0.265 202 V C 1.242 177.441 176.094 0.175 0.000 1.048 202 V CA 0.203 62.617 62.300 0.189 0.000 0.865 202 V CB 0.173 32.067 31.823 0.119 0.000 1.043 202 V HN 0.856 nan 8.190 nan 0.000 0.474 203 G N 4.474 113.452 108.800 0.297 0.000 2.469 203 G HA2 -0.132 3.829 3.960 0.001 0.000 0.219 203 G HA3 -0.132 3.829 3.960 0.001 0.000 0.219 203 G C 0.563 175.513 174.900 0.082 0.000 1.150 203 G CA 0.754 45.999 45.100 0.241 0.000 0.763 203 G HN 0.779 nan 8.290 nan 0.000 0.561 204 E N -0.211 119.882 120.200 -0.178 0.000 2.246 204 E HA 0.266 4.617 4.350 0.001 0.000 0.266 204 E C -0.448 175.877 176.600 -0.458 0.000 0.880 204 E CA -0.796 55.407 56.400 -0.329 0.000 0.762 204 E CB 1.531 30.980 29.700 -0.419 0.000 1.180 204 E HN -0.074 nan 8.360 nan 0.000 0.416 205 M N 3.369 122.830 119.600 -0.231 0.000 3.593 205 M HA 0.045 4.526 4.480 0.001 0.000 0.204 205 M C 1.332 177.488 176.300 -0.240 0.000 1.569 205 M CA 0.649 55.831 55.300 -0.198 0.000 1.694 205 M CB -1.327 31.224 32.600 -0.081 0.000 1.149 205 M HN 0.494 nan 8.290 nan 0.000 0.552 206 R N 1.729 121.998 120.500 -0.385 0.000 2.083 206 R HA -0.132 4.209 4.340 0.001 0.000 0.237 206 R C 0.332 176.520 176.300 -0.185 0.000 1.137 206 R CA 2.027 57.940 56.100 -0.312 0.000 0.951 206 R CB 0.378 30.427 30.300 -0.419 0.000 0.851 206 R HN 0.610 nan 8.270 nan 0.000 0.434 207 D N -2.470 117.831 120.400 -0.165 0.000 2.664 207 D HA 0.025 4.665 4.640 0.001 0.000 0.292 207 D C 0.978 177.186 176.300 -0.153 0.000 1.214 207 D CA -0.647 53.272 54.000 -0.136 0.000 0.932 207 D CB 0.190 40.939 40.800 -0.085 0.000 1.420 207 D HN 0.035 nan 8.370 nan 0.000 0.471 208 L N -0.658 120.438 121.223 -0.211 0.000 2.042 208 L HA -0.163 4.177 4.340 0.001 0.000 0.210 208 L C 2.351 179.188 176.870 -0.055 0.000 1.076 208 L CA 1.731 56.383 54.840 -0.313 0.000 0.749 208 L CB -0.532 41.273 42.059 -0.422 0.000 0.893 208 L HN 0.526 nan 8.230 nan 0.000 0.432 209 E N 0.360 120.549 120.200 -0.018 0.000 2.051 209 E HA -0.178 4.173 4.350 0.001 0.000 0.192 209 E C 2.058 178.688 176.600 0.051 0.000 0.991 209 E CA 1.991 58.416 56.400 0.042 0.000 0.799 209 E CB -0.185 29.535 29.700 0.035 0.000 0.748 209 E HN 0.273 nan 8.360 nan 0.000 0.449 210 T N 0.625 115.187 114.554 0.015 0.000 2.720 210 T HA -0.150 4.201 4.350 0.001 0.000 0.268 210 T C 1.884 176.603 174.700 0.031 0.000 1.037 210 T CA 1.606 63.712 62.100 0.010 0.000 1.144 210 T CB -0.297 68.511 68.868 -0.100 0.000 0.864 210 T HN 0.167 nan 8.240 nan 0.000 0.444 211 I N 0.324 120.920 120.570 0.044 0.000 2.202 211 I HA -0.156 4.014 4.170 0.001 0.000 0.242 211 I C 2.843 179.056 176.117 0.161 0.000 1.091 211 I CA 1.247 62.616 61.300 0.115 0.000 1.368 211 I CB -0.343 37.771 38.000 0.190 0.000 1.058 211 I HN 0.109 nan 8.210 nan 0.000 0.410 212 R N 0.679 121.305 120.500 0.210 0.000 2.094 212 R HA -0.195 4.146 4.340 0.001 0.000 0.239 212 R C 2.346 178.698 176.300 0.087 0.000 1.137 212 R CA 1.648 57.841 56.100 0.155 0.000 0.943 212 R CB -0.528 29.868 30.300 0.160 0.000 0.850 212 R HN 0.333 nan 8.270 nan 0.000 0.433 213 L N -0.227 121.045 121.223 0.082 0.000 2.093 213 L HA -0.139 4.201 4.340 0.001 0.000 0.208 213 L C 2.683 179.591 176.870 0.064 0.000 1.085 213 L CA 1.081 55.961 54.840 0.067 0.000 0.755 213 L CB -0.553 41.547 42.059 0.069 0.000 0.904 213 L HN 0.280 nan 8.230 nan 0.000 0.435 214 A N 0.394 123.252 122.820 0.064 0.000 1.883 214 A HA -0.187 4.134 4.320 0.001 0.000 0.217 214 A C 2.258 179.870 177.584 0.047 0.000 1.186 214 A CA 1.557 53.628 52.037 0.057 0.000 0.624 214 A CB -0.754 18.276 19.000 0.050 0.000 0.822 214 A HN 0.342 nan 8.150 nan 0.000 0.444 215 L N -0.798 120.451 121.223 0.043 0.000 2.017 215 L HA -0.178 4.163 4.340 0.001 0.000 0.208 215 L C 2.839 179.718 176.870 0.015 0.000 1.073 215 L CA 1.803 56.655 54.840 0.019 0.000 0.745 215 L CB -1.031 41.030 42.059 0.004 0.000 0.894 215 L HN 0.362 nan 8.230 nan 0.000 0.432 216 T N 0.020 114.590 114.554 0.026 0.000 2.665 216 T HA -0.258 4.093 4.350 0.001 0.000 0.268 216 T C 2.000 176.727 174.700 0.045 0.000 1.035 216 T CA 1.548 63.664 62.100 0.027 0.000 1.151 216 T CB -0.345 68.544 68.868 0.036 0.000 0.862 216 T HN 0.474 nan 8.240 nan 0.000 0.438 217 A N 1.296 124.161 122.820 0.076 0.000 1.933 217 A HA 0.124 4.444 4.320 0.001 0.000 0.218 217 A C 2.617 180.275 177.584 0.122 0.000 1.175 217 A CA 1.951 54.077 52.037 0.149 0.000 0.628 217 A CB -1.069 18.007 19.000 0.127 0.000 0.814 217 A HN 0.531 nan 8.150 nan 0.000 0.444 218 A N -0.406 122.444 122.820 0.051 0.000 1.855 218 A HA -0.150 4.171 4.320 0.001 0.000 0.215 218 A C 2.048 179.615 177.584 -0.027 0.000 1.191 218 A CA 1.691 53.733 52.037 0.009 0.000 0.613 218 A CB -0.658 18.334 19.000 -0.015 0.000 0.829 218 A HN 0.644 nan 8.150 nan 0.000 0.442 219 E N -0.886 119.298 120.200 -0.026 0.000 2.097 219 E HA -0.230 4.120 4.350 0.001 0.000 0.196 219 E C 1.881 178.442 176.600 -0.065 0.000 1.000 219 E CA 1.651 58.026 56.400 -0.042 0.000 0.804 219 E CB -0.275 29.406 29.700 -0.032 0.000 0.740 219 E HN 0.493 nan 8.360 nan 0.000 0.454 220 T N -1.730 112.783 114.554 -0.069 0.000 2.977 220 T HA -0.038 4.313 4.350 0.001 0.000 0.271 220 T C 1.065 175.615 174.700 -0.250 0.000 1.105 220 T CA 1.509 63.534 62.100 -0.125 0.000 1.116 220 T CB -0.225 68.594 68.868 -0.081 0.000 0.878 220 T HN 0.550 nan 8.240 nan 0.000 0.509 221 G N -0.424 108.224 108.800 -0.253 0.000 2.260 221 G HA2 -0.110 3.851 3.960 0.001 0.000 0.179 221 G HA3 -0.110 3.851 3.960 0.001 0.000 0.179 221 G C -0.013 174.717 174.900 -0.283 0.000 1.002 221 G CA -0.235 44.703 45.100 -0.270 0.000 0.677 221 G HN 0.581 nan 8.290 nan 0.000 0.486 222 H N -0.367 118.680 119.070 -0.038 0.000 2.544 222 H HA 0.532 5.088 4.556 0.001 0.000 0.365 222 H C 0.018 175.316 175.328 -0.049 0.000 1.268 222 H CA -0.136 55.885 56.048 -0.044 0.000 1.400 222 H CB 1.678 31.416 29.762 -0.040 0.000 1.538 222 H HN 0.233 nan 8.280 nan 0.000 0.597 223 L N 2.096 123.375 121.223 0.094 0.000 2.257 223 L HA 0.228 4.569 4.340 0.001 0.000 0.290 223 L C -0.850 176.005 176.870 -0.024 0.000 1.044 223 L CA -0.352 54.483 54.840 -0.009 0.000 0.810 223 L CB 0.334 42.398 42.059 0.009 0.000 1.193 223 L HN 0.241 nan 8.230 nan 0.000 0.425 224 V N 6.031 125.879 119.914 -0.109 0.000 2.483 224 V HA 0.462 4.583 4.120 0.001 0.000 0.295 224 V C -0.395 175.582 176.094 -0.195 0.000 1.035 224 V CA -0.389 61.880 62.300 -0.051 0.000 0.896 224 V CB 1.348 33.169 31.823 -0.004 0.000 0.986 224 V HN 0.528 nan 8.190 nan 0.000 0.447 225 F N 2.366 122.339 119.950 0.039 0.000 2.444 225 F HA 0.806 5.333 4.527 0.001 0.000 0.342 225 F C 0.755 176.585 175.800 0.049 0.000 1.121 225 F CA -0.195 57.833 58.000 0.046 0.000 0.997 225 F CB 2.135 41.163 39.000 0.047 0.000 1.130 225 F HN 0.644 nan 8.300 nan 0.000 0.454 226 G N 0.626 109.544 108.800 0.198 0.000 2.733 226 G HA2 0.699 4.660 3.960 0.001 0.000 0.288 226 G HA3 0.699 4.660 3.960 0.001 0.000 0.288 226 G C -1.334 173.644 174.900 0.131 0.000 1.373 226 G CA -0.868 44.313 45.100 0.135 0.000 0.895 226 G HN 0.586 nan 8.290 nan 0.000 0.479 227 T N -1.853 112.760 114.554 0.099 0.000 2.906 227 T HA 0.809 5.160 4.350 0.001 0.000 0.295 227 T C -0.626 174.133 174.700 0.098 0.000 1.075 227 T CA -0.728 61.440 62.100 0.114 0.000 1.005 227 T CB 1.884 70.835 68.868 0.139 0.000 1.136 227 T HN 0.462 nan 8.240 nan 0.000 0.498 228 L N 0.141 121.442 121.223 0.131 0.000 2.403 228 L HA 0.454 4.794 4.340 0.001 0.000 0.253 228 L C 0.395 177.416 176.870 0.252 0.000 1.045 228 L CA -1.143 53.783 54.840 0.145 0.000 0.845 228 L CB 2.446 44.559 42.059 0.090 0.000 1.447 228 L HN 0.867 nan 8.230 nan 0.000 0.411 229 H N -0.286 118.793 119.070 0.015 0.000 2.567 229 H HA 0.082 4.639 4.556 0.001 0.000 0.294 229 H C -0.070 175.270 175.328 0.019 0.000 1.050 229 H CA -0.235 55.823 56.048 0.018 0.000 1.168 229 H CB 0.234 30.002 29.762 0.010 0.000 1.422 229 H HN 0.574 nan 8.280 nan 0.000 0.562 230 T N -1.085 113.530 114.554 0.102 0.000 2.849 230 T HA 0.082 4.432 4.350 0.001 0.000 0.284 230 T C 1.551 176.275 174.700 0.039 0.000 1.004 230 T CA -0.397 61.740 62.100 0.062 0.000 1.021 230 T CB 1.719 70.622 68.868 0.058 0.000 1.013 230 T HN 0.232 nan 8.240 nan 0.000 0.527 231 T N -2.821 111.752 114.554 0.031 0.000 3.044 231 T HA 0.400 4.750 4.350 0.001 0.000 0.260 231 T C 0.487 175.209 174.700 0.037 0.000 1.019 231 T CA 0.029 62.143 62.100 0.023 0.000 0.921 231 T CB -0.357 68.518 68.868 0.011 0.000 1.053 231 T HN 1.001 nan 8.240 nan 0.000 0.533 232 S N -0.806 114.923 115.700 0.048 0.000 2.565 232 S HA 0.755 5.226 4.470 0.001 0.000 0.269 232 S C 1.144 175.787 174.600 0.071 0.000 1.153 232 S CA -0.402 57.839 58.200 0.069 0.000 0.835 232 S CB 1.127 64.368 63.200 0.068 0.000 1.122 232 S HN 0.237 nan 8.310 nan 0.000 0.462 233 A N 1.667 124.537 122.820 0.083 0.000 1.883 233 A HA 0.187 4.508 4.320 0.001 0.000 0.217 233 A C 2.331 179.952 177.584 0.062 0.000 1.186 233 A CA 2.390 54.467 52.037 0.066 0.000 0.624 233 A CB -1.682 17.352 19.000 0.057 0.000 0.822 233 A HN 1.651 nan 8.150 nan 0.000 0.444 234 A N -0.182 122.684 122.820 0.077 0.000 1.845 234 A HA -0.189 4.131 4.320 0.001 0.000 0.215 234 A C 2.099 179.709 177.584 0.044 0.000 1.195 234 A CA 1.944 54.017 52.037 0.061 0.000 0.616 234 A CB -0.565 18.476 19.000 0.068 0.000 0.832 234 A HN 0.537 nan 8.150 nan 0.000 0.443 235 K N -0.789 119.634 120.400 0.039 0.000 2.113 235 K HA -0.128 4.193 4.320 0.001 0.000 0.208 235 K C 2.092 178.716 176.600 0.039 0.000 1.047 235 K CA 1.821 58.128 56.287 0.032 0.000 0.928 235 K CB -0.464 32.051 32.500 0.027 0.000 0.716 235 K HN 0.525 nan 8.250 nan 0.000 0.446 236 T N 1.515 116.097 114.554 0.045 0.000 2.684 236 T HA -0.122 4.228 4.350 0.001 0.000 0.267 236 T C 1.894 176.621 174.700 0.046 0.000 1.036 236 T CA 1.285 63.414 62.100 0.049 0.000 1.148 236 T CB -0.193 68.706 68.868 0.052 0.000 0.863 236 T HN 0.143 nan 8.240 nan 0.000 0.436 237 I N 1.174 121.768 120.570 0.041 0.000 2.202 237 I HA -0.164 4.006 4.170 0.001 0.000 0.242 237 I C 2.414 178.556 176.117 0.040 0.000 1.091 237 I CA 1.154 62.476 61.300 0.037 0.000 1.368 237 I CB -0.435 37.582 38.000 0.029 0.000 1.058 237 I HN 0.139 nan 8.210 nan 0.000 0.410 238 D N 0.725 121.148 120.400 0.037 0.000 2.126 238 D HA -0.254 4.387 4.640 0.001 0.000 0.190 238 D C 2.184 178.513 176.300 0.049 0.000 1.001 238 D CA 1.466 55.489 54.000 0.038 0.000 0.841 238 D CB -0.346 40.472 40.800 0.030 0.000 0.949 238 D HN 0.124 nan 8.370 nan 0.000 0.446 239 R N 0.995 121.523 120.500 0.047 0.000 2.083 239 R HA -0.100 4.240 4.340 0.001 0.000 0.237 239 R C 2.211 178.554 176.300 0.071 0.000 1.137 239 R CA 0.967 57.096 56.100 0.048 0.000 0.951 239 R CB -0.844 29.479 30.300 0.039 0.000 0.851 239 R HN 0.050 nan 8.270 nan 0.000 0.434 240 V N -0.266 119.698 119.914 0.084 0.000 2.380 240 V HA -0.247 3.874 4.120 0.001 0.000 0.251 240 V C 2.226 178.454 176.094 0.224 0.000 1.063 240 V CA 1.902 64.282 62.300 0.134 0.000 1.055 240 V CB -0.344 31.541 31.823 0.104 0.000 0.657 240 V HN 0.212 nan 8.190 nan 0.000 0.455 241 V N -0.420 119.584 119.914 0.151 0.000 2.379 241 V HA -0.145 3.975 4.120 0.001 0.000 0.243 241 V C 2.240 178.455 176.094 0.201 0.000 1.035 241 V CA 1.752 64.149 62.300 0.162 0.000 1.035 241 V CB -0.628 31.233 31.823 0.064 0.000 0.673 241 V HN 0.497 nan 8.190 nan 0.000 0.457 242 D N 0.986 121.458 120.400 0.120 0.000 2.133 242 D HA -0.170 4.471 4.640 0.001 0.000 0.195 242 D C 2.184 178.535 176.300 0.085 0.000 0.997 242 D CA 1.935 55.987 54.000 0.086 0.000 0.840 242 D CB -0.496 40.333 40.800 0.048 0.000 0.947 242 D HN 0.499 nan 8.370 nan 0.000 0.452 243 V N -1.632 118.320 119.914 0.062 0.000 2.688 243 V HA -0.131 3.990 4.120 0.001 0.000 0.256 243 V C 0.943 176.958 176.094 -0.133 0.000 1.084 243 V CA 0.801 63.060 62.300 -0.067 0.000 1.103 243 V CB -1.138 30.577 31.823 -0.181 0.000 0.688 243 V HN -0.126 nan 8.190 nan 0.000 0.480 244 F N 2.311 122.258 119.950 -0.004 0.000 2.375 244 F HA 0.575 5.103 4.527 0.001 0.000 0.333 244 F C -1.618 174.181 175.800 -0.002 0.000 1.104 244 F CA -2.666 55.332 58.000 -0.003 0.000 1.149 244 F CB 0.540 39.538 39.000 -0.003 0.000 1.190 244 F HN -0.031 nan 8.300 nan 0.000 0.533 245 P HA 0.021 nan 4.420 nan 0.000 0.270 245 P C -0.058 177.307 177.300 0.108 0.000 1.223 245 P CA 0.056 63.221 63.100 0.107 0.000 0.785 245 P CB 0.793 32.542 31.700 0.082 0.000 0.923 246 A N 3.128 125.988 122.820 0.066 0.000 1.903 246 A HA -0.258 4.062 4.320 0.001 0.000 0.219 246 A C 1.962 179.570 177.584 0.039 0.000 1.191 246 A CA 2.228 54.294 52.037 0.047 0.000 0.638 246 A CB -1.438 17.581 19.000 0.031 0.000 0.823 246 A HN 0.718 nan 8.150 nan 0.000 0.451 247 E N -0.031 120.192 120.200 0.038 0.000 2.209 247 E HA -0.252 4.099 4.350 0.001 0.000 0.196 247 E C 1.521 178.131 176.600 0.016 0.000 0.993 247 E CA 1.693 58.108 56.400 0.025 0.000 0.819 247 E CB -0.403 29.313 29.700 0.027 0.000 0.745 247 E HN 0.829 nan 8.360 nan 0.000 0.477 248 E N 0.440 120.661 120.200 0.034 0.000 2.476 248 E HA 0.044 4.394 4.350 0.001 0.000 0.199 248 E C 1.621 178.161 176.600 -0.101 0.000 1.021 248 E CA -0.166 56.227 56.400 -0.011 0.000 0.907 248 E CB 0.319 30.069 29.700 0.083 0.000 0.974 248 E HN 0.166 nan 8.360 nan 0.000 0.489 249 K N 0.423 120.804 120.400 -0.032 0.000 2.026 249 K HA -0.128 4.192 4.320 0.001 0.000 0.208 249 K C 2.152 178.696 176.600 -0.093 0.000 1.048 249 K CA 1.202 57.459 56.287 -0.050 0.000 0.929 249 K CB -0.111 32.401 32.500 0.019 0.000 0.713 249 K HN 0.049 nan 8.250 nan 0.000 0.439 250 A N 2.315 125.096 122.820 -0.065 0.000 1.883 250 A HA -0.241 4.080 4.320 0.001 0.000 0.217 250 A C 2.273 179.804 177.584 -0.088 0.000 1.186 250 A CA 2.233 54.234 52.037 -0.061 0.000 0.624 250 A CB -0.722 18.254 19.000 -0.040 0.000 0.822 250 A HN 0.497 nan 8.150 nan 0.000 0.444 251 M N -1.082 118.452 119.600 -0.110 0.000 2.175 251 M HA -0.058 4.423 4.480 0.001 0.000 0.264 251 M C 1.763 177.961 176.300 -0.170 0.000 1.063 251 M CA 2.196 57.423 55.300 -0.121 0.000 1.119 251 M CB -0.669 31.863 32.600 -0.112 0.000 1.377 251 M HN 0.032 nan 8.290 nan 0.000 0.415 252 V N 1.135 120.885 119.914 -0.273 0.000 2.295 252 V HA -0.239 3.881 4.120 0.001 0.000 0.246 252 V C 2.817 178.803 176.094 -0.178 0.000 1.049 252 V CA 2.429 64.525 62.300 -0.341 0.000 1.024 252 V CB -1.028 30.381 31.823 -0.691 0.000 0.648 252 V HN 0.609 nan 8.190 nan 0.000 0.447 253 R N 0.766 121.188 120.500 -0.131 0.000 2.096 253 R HA -0.220 4.121 4.340 0.001 0.000 0.240 253 R C 2.611 178.874 176.300 -0.063 0.000 1.139 253 R CA 2.285 58.342 56.100 -0.071 0.000 0.952 253 R CB -0.398 29.873 30.300 -0.048 0.000 0.854 253 R HN 0.688 nan 8.270 nan 0.000 0.436 254 S N 0.266 115.925 115.700 -0.069 0.000 2.345 254 S HA -0.179 4.291 4.470 0.001 0.000 0.220 254 S C 2.196 176.762 174.600 -0.056 0.000 1.031 254 S CA 1.336 59.503 58.200 -0.055 0.000 0.996 254 S CB -0.431 62.738 63.200 -0.052 0.000 0.882 254 S HN 0.343 nan 8.310 nan 0.000 0.445 255 M N 0.592 120.149 119.600 -0.071 0.000 2.089 255 M HA -0.140 4.341 4.480 0.001 0.000 0.257 255 M C 2.373 178.641 176.300 -0.053 0.000 1.071 255 M CA 1.872 57.133 55.300 -0.064 0.000 1.096 255 M CB -0.706 31.846 32.600 -0.080 0.000 1.330 255 M HN 0.414 nan 8.290 nan 0.000 0.403 256 L N 0.355 121.545 121.223 -0.056 0.000 2.046 256 L HA -0.166 4.175 4.340 0.001 0.000 0.208 256 L C 2.744 179.595 176.870 -0.032 0.000 1.077 256 L CA 2.268 57.085 54.840 -0.038 0.000 0.747 256 L CB -0.720 41.321 42.059 -0.031 0.000 0.896 256 L HN 0.423 nan 8.230 nan 0.000 0.432 257 S N -0.968 114.712 115.700 -0.032 0.000 2.365 257 S HA -0.218 4.252 4.470 0.001 0.000 0.225 257 S C 1.816 176.398 174.600 -0.029 0.000 1.039 257 S CA 1.329 59.513 58.200 -0.027 0.000 1.033 257 S CB -0.709 62.475 63.200 -0.027 0.000 0.887 257 S HN 0.552 nan 8.310 nan 0.000 0.447 258 E N 2.067 122.248 120.200 -0.033 0.000 2.047 258 E HA -0.069 4.282 4.350 0.001 0.000 0.191 258 E C 2.639 179.218 176.600 -0.035 0.000 0.987 258 E CA 1.640 58.020 56.400 -0.033 0.000 0.799 258 E CB -0.889 28.790 29.700 -0.034 0.000 0.752 258 E HN 0.840 nan 8.360 nan 0.000 0.449 259 S N 0.339 116.017 115.700 -0.037 0.000 2.478 259 S HA 0.028 4.498 4.470 0.001 0.000 0.222 259 S C 1.011 175.584 174.600 -0.044 0.000 1.008 259 S CA -0.382 57.794 58.200 -0.041 0.000 0.928 259 S CB -0.231 62.946 63.200 -0.039 0.000 0.781 259 S HN 0.097 nan 8.310 nan 0.000 0.518 260 L N 2.620 123.820 121.223 -0.038 0.000 2.462 260 L HA 0.261 4.602 4.340 0.001 0.000 0.272 260 L C 1.083 177.926 176.870 -0.046 0.000 1.166 260 L CA 0.430 55.246 54.840 -0.040 0.000 0.880 260 L CB 0.515 42.559 42.059 -0.026 0.000 1.142 260 L HN 0.138 nan 8.230 nan 0.000 0.473 261 Q N 2.263 122.027 119.800 -0.060 0.000 2.390 261 Q HA 0.257 4.597 4.340 0.001 0.000 0.216 261 Q C 0.162 176.128 176.000 -0.056 0.000 0.916 261 Q CA 0.481 56.248 55.803 -0.061 0.000 0.911 261 Q CB 0.736 29.426 28.738 -0.080 0.000 1.035 261 Q HN 0.711 nan 8.270 nan 0.000 0.541 262 S N -0.609 115.058 115.700 -0.055 0.000 2.552 262 S HA 0.520 4.991 4.470 0.001 0.000 0.272 262 S C -1.775 172.813 174.600 -0.020 0.000 1.150 262 S CA -0.605 57.569 58.200 -0.043 0.000 0.849 262 S CB 1.664 64.834 63.200 -0.051 0.000 1.113 262 S HN -0.099 nan 8.310 nan 0.000 0.458 263 V N 3.910 123.820 119.914 -0.008 0.000 2.638 263 V HA 0.617 4.738 4.120 0.001 0.000 0.306 263 V C -0.841 175.272 176.094 0.031 0.000 1.052 263 V CA -0.544 61.770 62.300 0.023 0.000 0.885 263 V CB 1.671 33.511 31.823 0.028 0.000 0.999 263 V HN 0.821 nan 8.190 nan 0.000 0.424 264 I N 3.328 123.942 120.570 0.072 0.000 2.448 264 I HA 0.420 4.591 4.170 0.001 0.000 0.281 264 I C -0.120 176.081 176.117 0.140 0.000 1.027 264 I CA -0.009 61.356 61.300 0.108 0.000 1.111 264 I CB 1.748 39.842 38.000 0.157 0.000 1.236 264 I HN 0.516 nan 8.210 nan 0.000 0.452 265 S N 5.818 121.593 115.700 0.126 0.000 2.475 265 S HA 0.579 5.050 4.470 0.001 0.000 0.298 265 S C -0.620 174.045 174.600 0.108 0.000 1.119 265 S CA -0.610 57.653 58.200 0.104 0.000 1.085 265 S CB 2.076 65.322 63.200 0.077 0.000 1.028 265 S HN 0.622 nan 8.310 nan 0.000 0.489 266 Q N 0.848 120.686 119.800 0.065 0.000 2.416 266 Q HA 0.672 5.012 4.340 0.001 0.000 0.281 266 Q C -1.480 174.491 176.000 -0.048 0.000 1.067 266 Q CA -0.504 55.303 55.803 0.007 0.000 0.809 266 Q CB 2.295 31.082 28.738 0.082 0.000 1.418 266 Q HN 0.640 nan 8.270 nan 0.000 0.411 267 T N 1.510 116.000 114.554 -0.106 0.000 2.853 267 T HA 0.580 4.931 4.350 0.001 0.000 0.311 267 T C -1.297 173.342 174.700 -0.101 0.000 1.307 267 T CA -0.459 61.592 62.100 -0.082 0.000 1.019 267 T CB 1.084 69.919 68.868 -0.054 0.000 1.264 267 T HN 0.534 nan 8.240 nan 0.000 0.497 277 V N 0.130 120.035 119.914 -0.015 0.000 2.962 277 V HA 0.918 5.038 4.120 0.001 0.000 0.313 277 V C -1.076 174.992 176.094 -0.043 0.000 1.099 277 V CA -0.549 61.741 62.300 -0.017 0.000 0.971 277 V CB 2.047 33.865 31.823 -0.007 0.000 1.028 277 V HN 0.944 nan 8.190 nan 0.000 0.430 278 A N 4.252 127.038 122.820 -0.057 0.000 2.327 278 A HA 0.930 5.250 4.320 0.001 0.000 0.283 278 A C 0.044 177.454 177.584 -0.290 0.000 1.127 278 A CA 0.143 52.068 52.037 -0.188 0.000 0.810 278 A CB 1.006 19.896 19.000 -0.184 0.000 1.066 278 A HN 1.911 nan 8.150 nan 0.000 0.492 279 A N 2.330 124.916 122.820 -0.390 0.000 2.350 279 A HA 0.765 5.085 4.320 0.001 0.000 0.324 279 A C -0.646 176.673 177.584 -0.441 0.000 1.118 279 A CA -0.596 51.270 52.037 -0.284 0.000 0.783 279 A CB 0.842 19.781 19.000 -0.102 0.000 1.236 279 A HN 0.928 nan 8.150 nan 0.000 0.457 280 H N 0.907 120.030 119.070 0.087 0.000 2.679 280 H HA 0.359 4.915 4.556 0.001 0.000 0.360 280 H C -1.004 174.358 175.328 0.057 0.000 1.105 280 H CA -0.468 55.640 56.048 0.100 0.000 1.196 280 H CB 2.088 31.965 29.762 0.192 0.000 1.636 280 H HN 0.860 nan 8.280 nan 0.000 0.531 281 E N 3.278 123.569 120.200 0.153 0.000 2.249 281 E HA 0.446 4.796 4.350 0.001 0.000 0.280 281 E C -0.920 175.718 176.600 0.064 0.000 1.016 281 E CA -0.526 55.929 56.400 0.091 0.000 0.830 281 E CB 0.827 30.579 29.700 0.087 0.000 1.081 281 E HN 0.450 nan 8.360 nan 0.000 0.395 282 I N 5.108 125.676 120.570 -0.003 0.000 2.499 282 I HA 0.321 4.492 4.170 0.001 0.000 0.288 282 I C -0.470 175.607 176.117 -0.067 0.000 1.048 282 I CA -0.679 60.583 61.300 -0.065 0.000 1.062 282 I CB 1.750 39.650 38.000 -0.167 0.000 1.238 282 I HN 0.533 nan 8.210 nan 0.000 0.426 283 M N 7.341 126.908 119.600 -0.055 0.000 2.465 283 M HA 0.625 5.105 4.480 0.001 0.000 0.316 283 M C -1.877 174.388 176.300 -0.058 0.000 1.121 283 M CA -0.539 54.731 55.300 -0.050 0.000 0.934 283 M CB 2.400 34.987 32.600 -0.022 0.000 1.692 283 M HN 0.523 nan 8.290 nan 0.000 0.444 284 I N 2.456 122.990 120.570 -0.059 0.000 2.465 284 I HA 0.340 4.510 4.170 0.001 0.000 0.291 284 I C 0.752 176.842 176.117 -0.044 0.000 1.014 284 I CA -0.810 60.455 61.300 -0.058 0.000 1.093 284 I CB 2.193 40.153 38.000 -0.068 0.000 1.267 284 I HN 0.904 nan 8.210 nan 0.000 0.431 285 G N 4.484 113.259 108.800 -0.041 0.000 2.852 285 G HA2 0.218 4.178 3.960 0.001 0.000 0.280 285 G HA3 0.218 4.178 3.960 0.001 0.000 0.280 285 G C 0.432 175.313 174.900 -0.031 0.000 0.731 285 G CA -0.190 44.889 45.100 -0.034 0.000 2.037 285 G HN 0.651 nan 8.290 nan 0.000 0.560 286 T N 0.161 114.697 114.554 -0.029 0.000 2.899 286 T HA 0.450 4.800 4.350 0.001 0.000 0.284 286 T C -0.821 173.865 174.700 -0.022 0.000 1.004 286 T CA -1.679 60.405 62.100 -0.026 0.000 1.043 286 T CB 2.394 71.246 68.868 -0.027 0.000 1.013 286 T HN 0.058 nan 8.240 nan 0.000 0.518 287 P HA -0.226 nan 4.420 nan 0.000 0.216 287 P C 1.627 178.917 177.300 -0.016 0.000 1.157 287 P CA 1.965 65.055 63.100 -0.018 0.000 0.880 287 P CB -0.441 31.249 31.700 -0.016 0.000 0.791 288 A N -0.127 122.683 122.820 -0.016 0.000 1.883 288 A HA -0.181 4.140 4.320 0.001 0.000 0.217 288 A C 2.432 180.008 177.584 -0.013 0.000 1.186 288 A CA 1.799 53.827 52.037 -0.014 0.000 0.624 288 A CB -1.582 17.409 19.000 -0.015 0.000 0.822 288 A HN 0.138 nan 8.150 nan 0.000 0.444 289 I N -0.951 119.610 120.570 -0.015 0.000 2.226 289 I HA -0.275 3.895 4.170 0.001 0.000 0.245 289 I C 2.764 178.874 176.117 -0.012 0.000 1.100 289 I CA 1.379 62.671 61.300 -0.013 0.000 1.374 289 I CB -0.391 37.600 38.000 -0.016 0.000 1.057 289 I HN 0.309 nan 8.210 nan 0.000 0.413 290 R N 0.567 121.057 120.500 -0.015 0.000 2.091 290 R HA -0.188 4.152 4.340 0.001 0.000 0.238 290 R C 2.111 178.403 176.300 -0.014 0.000 1.136 290 R CA 1.716 57.806 56.100 -0.016 0.000 0.959 290 R CB -0.496 29.792 30.300 -0.019 0.000 0.856 290 R HN 0.344 nan 8.270 nan 0.000 0.437 291 N N 0.673 119.366 118.700 -0.013 0.000 2.084 291 N HA -0.112 4.629 4.740 0.001 0.000 0.190 291 N C 1.748 177.254 175.510 -0.007 0.000 1.030 291 N CA 1.048 54.092 53.050 -0.011 0.000 0.849 291 N CB -0.231 38.250 38.487 -0.010 0.000 1.012 291 N HN 0.123 nan 8.380 nan 0.000 0.423 292 L N 0.292 121.512 121.223 -0.005 0.000 2.013 292 L HA -0.206 4.134 4.340 0.001 0.000 0.212 292 L C 2.016 178.885 176.870 -0.000 0.000 1.073 292 L CA 1.146 55.986 54.840 -0.000 0.000 0.753 292 L CB -0.516 41.546 42.059 0.004 0.000 0.890 292 L HN 0.216 nan 8.230 nan 0.000 0.432 293 I N -0.679 119.889 120.570 -0.003 0.000 2.202 293 I HA -0.295 3.876 4.170 0.001 0.000 0.242 293 I C 2.847 178.958 176.117 -0.009 0.000 1.091 293 I CA 1.205 62.502 61.300 -0.004 0.000 1.368 293 I CB -0.327 37.668 38.000 -0.007 0.000 1.058 293 I HN 0.212 nan 8.210 nan 0.000 0.410 294 R N 1.222 121.715 120.500 -0.013 0.000 2.081 294 R HA -0.170 4.171 4.340 0.001 0.000 0.235 294 R C 1.882 178.174 176.300 -0.013 0.000 1.131 294 R CA 1.586 57.676 56.100 -0.016 0.000 0.960 294 R CB -0.039 30.250 30.300 -0.017 0.000 0.856 294 R HN 0.384 nan 8.270 nan 0.000 0.436 295 E N -0.123 120.072 120.200 -0.009 0.000 2.502 295 E HA -0.070 4.281 4.350 0.001 0.000 0.194 295 E C -0.370 176.228 176.600 -0.004 0.000 1.062 295 E CA 0.146 56.542 56.400 -0.007 0.000 0.867 295 E CB 0.304 30.001 29.700 -0.005 0.000 0.888 295 E HN 0.264 nan 8.360 nan 0.000 0.510 296 D N 0.913 121.312 120.400 -0.003 0.000 2.739 296 D HA -0.154 4.487 4.640 0.001 0.000 0.240 296 D C -0.421 175.882 176.300 0.005 0.000 1.114 296 D CA 0.760 54.760 54.000 0.001 0.000 0.695 296 D CB -0.874 39.926 40.800 0.000 0.000 1.078 296 D HN 0.243 nan 8.370 nan 0.000 0.434 297 K N -0.146 120.258 120.400 0.006 0.000 2.792 297 K HA 0.163 4.484 4.320 0.001 0.000 0.207 297 K C 1.395 178.003 176.600 0.014 0.000 1.103 297 K CA -0.223 56.069 56.287 0.009 0.000 1.048 297 K CB 1.226 33.730 32.500 0.007 0.000 0.777 297 K HN 0.053 nan 8.250 nan 0.000 0.468 298 V N 1.153 121.077 119.914 0.016 0.000 2.546 298 V HA -0.315 3.806 4.120 0.001 0.000 0.254 298 V C 2.141 178.256 176.094 0.034 0.000 1.076 298 V CA 2.410 64.725 62.300 0.024 0.000 1.087 298 V CB -0.291 31.547 31.823 0.024 0.000 0.674 298 V HN 0.489 nan 8.190 nan 0.000 0.470 299 A N -0.832 122.005 122.820 0.028 0.000 1.971 299 A HA -0.369 3.951 4.320 0.001 0.000 0.222 299 A C 2.037 179.650 177.584 0.049 0.000 1.182 299 A CA 2.457 54.513 52.037 0.031 0.000 0.649 299 A CB -0.575 18.436 19.000 0.019 0.000 0.818 299 A HN 0.739 nan 8.150 nan 0.000 0.458 300 Q N -1.637 118.188 119.800 0.042 0.000 2.378 300 Q HA 0.057 4.397 4.340 0.001 0.000 0.205 300 Q C 1.990 178.026 176.000 0.060 0.000 0.954 300 Q CA 0.835 56.666 55.803 0.047 0.000 0.901 300 Q CB -0.163 28.591 28.738 0.027 0.000 0.981 300 Q HN 0.822 nan 8.270 nan 0.000 0.483 301 M N -0.369 119.269 119.600 0.063 0.000 2.213 301 M HA -0.234 4.247 4.480 0.001 0.000 0.263 301 M C 1.761 178.103 176.300 0.070 0.000 1.062 301 M CA 1.436 56.768 55.300 0.053 0.000 1.105 301 M CB -0.078 32.550 32.600 0.048 0.000 1.385 301 M HN 0.269 nan 8.290 nan 0.000 0.417 302 Y N 0.673 120.972 120.300 -0.002 0.000 2.151 302 Y HA -0.364 4.186 4.550 0.001 0.000 0.284 302 Y C 2.681 178.579 175.900 -0.003 0.000 1.166 302 Y CA 2.452 60.551 58.100 -0.001 0.000 1.163 302 Y CB -0.268 38.192 38.460 0.001 0.000 0.974 302 Y HN 0.512 nan 8.280 nan 0.000 0.511 303 S N -0.125 115.587 115.700 0.021 0.000 2.387 303 S HA -0.122 4.348 4.470 0.001 0.000 0.226 303 S C 2.206 176.754 174.600 -0.086 0.000 1.026 303 S CA 0.648 58.813 58.200 -0.057 0.000 0.972 303 S CB -0.963 62.249 63.200 0.021 0.000 0.814 303 S HN 0.503 nan 8.310 nan 0.000 0.477 304 A N 2.001 124.792 122.820 -0.049 0.000 1.940 304 A HA 0.008 4.328 4.320 0.001 0.000 0.219 304 A C 2.159 179.693 177.584 -0.085 0.000 1.176 304 A CA 1.579 53.586 52.037 -0.051 0.000 0.631 304 A CB -0.881 18.103 19.000 -0.027 0.000 0.814 304 A HN 0.599 nan 8.150 nan 0.000 0.446 305 I N -0.759 119.735 120.570 -0.127 0.000 2.202 305 I HA -0.313 3.858 4.170 0.001 0.000 0.242 305 I C 2.758 178.767 176.117 -0.180 0.000 1.091 305 I CA 1.554 62.760 61.300 -0.156 0.000 1.368 305 I CB -0.477 37.406 38.000 -0.196 0.000 1.058 305 I HN 0.404 nan 8.210 nan 0.000 0.410 306 Q N 0.029 119.680 119.800 -0.249 0.000 2.173 306 Q HA -0.247 4.094 4.340 0.001 0.000 0.208 306 Q C 1.919 177.852 176.000 -0.113 0.000 0.989 306 Q CA 2.247 57.932 55.803 -0.196 0.000 0.872 306 Q CB -0.376 28.242 28.738 -0.201 0.000 0.909 306 Q HN 0.645 nan 8.270 nan 0.000 0.420 307 T N -3.802 110.697 114.554 -0.092 0.000 3.144 307 T HA 0.189 4.540 4.350 0.001 0.000 0.249 307 T C 1.129 175.795 174.700 -0.057 0.000 1.089 307 T CA 0.320 62.383 62.100 -0.062 0.000 0.989 307 T CB 0.508 69.349 68.868 -0.046 0.000 0.992 307 T HN 0.234 nan 8.240 nan 0.000 0.540 308 G N 0.213 108.971 108.800 -0.069 0.000 3.523 308 G HA2 0.444 4.404 3.960 0.001 0.000 0.270 308 G HA3 0.444 4.404 3.960 0.001 0.000 0.270 308 G C 1.208 176.071 174.900 -0.062 0.000 1.134 308 G CA -0.039 45.024 45.100 -0.062 0.000 0.825 308 G HN 0.491 nan 8.290 nan 0.000 0.534 309 G N 1.589 110.354 108.800 -0.058 0.000 2.469 309 G HA2 -0.292 3.669 3.960 0.001 0.000 0.220 309 G HA3 -0.292 3.669 3.960 0.001 0.000 0.220 309 G C 2.191 177.062 174.900 -0.048 0.000 1.136 309 G CA 1.796 46.864 45.100 -0.054 0.000 0.759 309 G HN 0.665 nan 8.290 nan 0.000 0.562 310 S N 0.637 116.312 115.700 -0.042 0.000 2.383 310 S HA -0.044 4.427 4.470 0.001 0.000 0.229 310 S C 2.168 176.744 174.600 -0.041 0.000 1.030 310 S CA 1.281 59.459 58.200 -0.036 0.000 1.002 310 S CB -0.376 62.805 63.200 -0.030 0.000 0.829 310 S HN 0.288 nan 8.310 nan 0.000 0.467 311 L N 1.010 122.203 121.223 -0.049 0.000 2.599 311 L HA 0.325 4.666 4.340 0.001 0.000 0.230 311 L C 1.827 178.653 176.870 -0.074 0.000 1.141 311 L CA 0.384 55.191 54.840 -0.055 0.000 0.877 311 L CB -0.481 41.545 42.059 -0.054 0.000 1.009 311 L HN 0.637 nan 8.230 nan 0.000 0.447 312 G N -0.511 108.244 108.800 -0.076 0.000 2.141 312 G HA2 -0.245 3.715 3.960 0.001 0.000 0.231 312 G HA3 -0.245 3.715 3.960 0.001 0.000 0.231 312 G C 0.295 175.125 174.900 -0.116 0.000 0.984 312 G CA -0.305 44.735 45.100 -0.099 0.000 0.660 312 G HN 0.166 nan 8.290 nan 0.000 0.525 313 M N 0.158 119.699 119.600 -0.097 0.000 2.226 313 M HA 0.505 4.986 4.480 0.001 0.000 0.324 313 M C 0.627 176.873 176.300 -0.089 0.000 1.112 313 M CA 0.485 55.726 55.300 -0.098 0.000 1.176 313 M CB 0.911 33.458 32.600 -0.088 0.000 1.430 313 M HN 0.566 nan 8.290 nan 0.000 0.462 314 Q N -0.230 119.519 119.800 -0.086 0.000 2.503 314 Q HA 0.385 4.726 4.340 0.001 0.000 0.268 314 Q C -1.249 174.709 176.000 -0.070 0.000 0.982 314 Q CA -1.019 54.741 55.803 -0.073 0.000 0.907 314 Q CB 0.926 29.640 28.738 -0.039 0.000 1.467 314 Q HN 0.743 nan 8.270 nan 0.000 0.394 315 T N -0.503 113.990 114.554 -0.102 0.000 2.868 315 T HA 0.183 4.533 4.350 0.001 0.000 0.292 315 T C 1.171 175.894 174.700 0.037 0.000 1.028 315 T CA -0.912 61.146 62.100 -0.070 0.000 1.059 315 T CB 0.808 69.565 68.868 -0.185 0.000 0.991 315 T HN 0.653 nan 8.240 nan 0.000 0.531 316 L N 0.710 121.995 121.223 0.102 0.000 1.990 316 L HA -0.157 4.184 4.340 0.001 0.000 0.213 316 L C 1.894 178.810 176.870 0.075 0.000 1.072 316 L CA 2.418 57.311 54.840 0.087 0.000 0.755 316 L CB -1.386 40.728 42.059 0.092 0.000 0.889 316 L HN 0.753 nan 8.230 nan 0.000 0.432 317 D N -0.476 119.989 120.400 0.107 0.000 2.133 317 D HA -0.254 4.386 4.640 0.001 0.000 0.195 317 D C 2.283 178.614 176.300 0.053 0.000 0.997 317 D CA 1.477 55.527 54.000 0.083 0.000 0.840 317 D CB -0.154 40.716 40.800 0.118 0.000 0.947 317 D HN 0.333 nan 8.370 nan 0.000 0.452 318 M N -0.158 119.464 119.600 0.038 0.000 2.065 318 M HA -0.200 4.280 4.480 0.001 0.000 0.259 318 M C 2.512 178.826 176.300 0.022 0.000 1.069 318 M CA 1.217 56.526 55.300 0.015 0.000 1.110 318 M CB -0.427 32.164 32.600 -0.014 0.000 1.328 318 M HN 0.229 nan 8.290 nan 0.000 0.405 319 C N 0.984 120.303 119.300 0.031 0.000 2.413 319 C HA -0.157 4.303 4.460 0.001 0.000 0.276 319 C C 2.562 177.574 174.990 0.036 0.000 1.248 319 C CA 0.920 59.965 59.018 0.044 0.000 1.742 319 C CB -1.119 26.664 27.740 0.070 0.000 2.017 319 C HN 0.530 nan 8.230 nan 0.000 0.481 320 L N 0.358 121.599 121.223 0.030 0.000 2.353 320 L HA -0.106 4.234 4.340 0.001 0.000 0.220 320 L C 2.473 179.355 176.870 0.020 0.000 1.133 320 L CA 1.338 56.191 54.840 0.022 0.000 0.798 320 L CB -0.547 41.525 42.059 0.020 0.000 0.922 320 L HN 0.441 nan 8.230 nan 0.000 0.445 321 K N 0.179 120.592 120.400 0.021 0.000 2.487 321 K HA 0.092 4.413 4.320 0.001 0.000 0.192 321 K C 1.094 177.703 176.600 0.016 0.000 1.027 321 K CA 0.171 56.468 56.287 0.017 0.000 1.054 321 K CB 0.100 32.609 32.500 0.016 0.000 0.824 321 K HN 0.273 nan 8.250 nan 0.000 0.510 331 R N 2.059 122.561 120.500 0.004 0.000 2.103 331 R HA -0.137 4.204 4.340 0.001 0.000 0.242 331 R C 1.491 177.793 176.300 0.004 0.000 1.142 331 R CA 2.558 58.660 56.100 0.005 0.000 0.960 331 R CB -0.349 29.954 30.300 0.005 0.000 0.858 331 R HN 0.837 nan 8.270 nan 0.000 0.439 332 E N 0.017 120.219 120.200 0.003 0.000 2.028 332 E HA -0.163 4.188 4.350 0.001 0.000 0.191 332 E C 1.873 178.474 176.600 0.002 0.000 0.988 332 E CA 1.355 57.756 56.400 0.002 0.000 0.799 332 E CB -0.159 29.542 29.700 0.002 0.000 0.755 332 E HN 0.382 nan 8.360 nan 0.000 0.447 333 N N 1.116 119.816 118.700 0.001 0.000 2.091 333 N HA -0.237 4.503 4.740 0.001 0.000 0.193 333 N C 1.686 177.195 175.510 -0.001 0.000 1.021 333 N CA 1.577 54.627 53.050 -0.001 0.000 0.862 333 N CB -0.618 37.868 38.487 -0.002 0.000 1.018 333 N HN 0.204 nan 8.380 nan 0.000 0.429 334 A N 1.510 124.331 122.820 0.001 0.000 1.865 334 A HA -0.133 4.187 4.320 0.001 0.000 0.217 334 A C 2.181 179.767 177.584 0.004 0.000 1.191 334 A CA 1.355 53.394 52.037 0.002 0.000 0.623 334 A CB -0.293 18.710 19.000 0.006 0.000 0.826 334 A HN 0.137 nan 8.150 nan 0.000 0.444 335 R N -0.271 120.231 120.500 0.004 0.000 2.148 335 R HA -0.091 4.250 4.340 0.001 0.000 0.227 335 R C 1.971 178.272 176.300 0.002 0.000 1.103 335 R CA 1.075 57.178 56.100 0.004 0.000 0.983 335 R CB -0.805 29.498 30.300 0.004 0.000 0.874 335 R HN 0.809 nan 8.270 nan 0.000 0.451 336 E N 1.531 121.731 120.200 0.000 0.000 2.171 336 E HA -0.201 4.149 4.350 0.001 0.000 0.197 336 E C 0.557 177.156 176.600 -0.003 0.000 0.997 336 E CA 1.373 57.772 56.400 -0.001 0.000 0.810 336 E CB 0.178 29.877 29.700 -0.002 0.000 0.738 336 E HN 0.267 nan 8.360 nan 0.000 0.467 337 K N -0.640 119.758 120.400 -0.002 0.000 2.387 337 K HA 0.273 4.593 4.320 0.001 0.000 0.203 337 K C -0.163 176.439 176.600 0.002 0.000 1.030 337 K CA -0.074 56.211 56.287 -0.003 0.000 1.099 337 K CB 1.334 33.829 32.500 -0.008 0.000 0.863 337 K HN -0.009 nan 8.250 nan 0.000 0.529 338 A N 1.490 124.313 122.820 0.006 0.000 2.354 338 A HA 0.135 4.456 4.320 0.001 0.000 0.269 338 A C 1.044 178.631 177.584 0.005 0.000 1.109 338 A CA -0.313 51.733 52.037 0.014 0.000 0.800 338 A CB 0.751 19.761 19.000 0.017 0.000 1.045 338 A HN 0.176 nan 8.150 nan 0.000 0.489 339 K N 1.452 121.858 120.400 0.009 0.000 2.057 339 K HA -0.045 4.276 4.320 0.001 0.000 0.207 339 K C -0.129 176.452 176.600 -0.033 0.000 1.049 339 K CA 1.357 57.628 56.287 -0.028 0.000 0.931 339 K CB -0.172 32.290 32.500 -0.063 0.000 0.714 339 K HN 0.741 nan 8.250 nan 0.000 0.440 340 I N 3.348 123.915 120.570 -0.005 0.000 2.502 340 I HA 0.228 4.398 4.170 0.001 0.000 0.276 340 I C -2.403 173.719 176.117 0.008 0.000 1.057 340 I CA -2.386 58.913 61.300 -0.002 0.000 1.163 340 I CB 1.584 39.591 38.000 0.012 0.000 1.288 340 I HN -0.014 nan 8.210 nan 0.000 0.479 341 P HA 0.107 nan 4.420 nan 0.000 0.266 341 P C -0.770 176.534 177.300 0.007 0.000 1.215 341 P CA 0.406 63.509 63.100 0.005 0.000 0.763 341 P CB 0.638 32.339 31.700 0.001 0.000 0.806 342 E N 0.000 120.206 120.200 0.010 0.000 2.725 342 E HA 0.000 4.350 4.350 0.001 0.000 0.291 342 E CA 0.000 56.406 56.400 0.010 0.000 0.976 342 E CB 0.000 29.709 29.700 0.014 0.000 0.812 342 E HN 0.000 nan 8.360 nan 0.000 0.440