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 3hhp_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKVAVLGAAG GIGQALALLL KTQLPSGSEL SLYDIAPVTP GVAVDLSHIP DATA SEQUENCE TAVKIKGFSG EDATPALEGA DVVLISAGVX XXXXMDRSDL FNVNAGIVKN DATA SEQUENCE LVQQVAKTCP KACIGIITNP VNTTVAIAAE VLKKAGVYDK NKLFGVTTLD DATA SEQUENCE IIRSNTFVAE LKGKQPGEVE VPVIGGHSGV TILPLLSQVP GVSFTEQEVA DATA SEQUENCE DLTKRIQNAG TEVVEAKAGG GSATLSMGQA AARFGLSLVR ALQGEQGVVE DATA SEQUENCE CAYVEGDGQY ARFFSQPLLL GKNGVEERKS IGTLSAFEQN ALEGMLDTLK DATA SEQUENCE KDIALGEEFV N 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 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 2 K N 1.244 121.652 120.400 0.013 0.000 2.221 2 K HA 0.823 5.143 4.320 -0.000 0.000 0.258 2 K C -1.560 175.055 176.600 0.024 0.000 0.944 2 K CA -0.500 55.801 56.287 0.023 0.000 0.823 2 K CB 1.655 34.171 32.500 0.026 0.000 1.113 2 K HN 0.521 nan 8.250 nan 0.000 0.431 3 V N 2.845 122.778 119.914 0.032 0.000 2.448 3 V HA 0.603 4.723 4.120 -0.000 0.000 0.295 3 V C -0.541 175.587 176.094 0.056 0.000 1.025 3 V CA -0.943 61.378 62.300 0.036 0.000 0.859 3 V CB 1.375 33.213 31.823 0.026 0.000 0.988 3 V HN 0.924 nan 8.190 nan 0.000 0.431 4 A N 4.490 127.347 122.820 0.061 0.000 2.304 4 A HA 0.827 5.147 4.320 -0.000 0.000 0.323 4 A C -0.723 176.916 177.584 0.091 0.000 1.195 4 A CA -0.524 51.562 52.037 0.083 0.000 0.826 4 A CB 1.387 20.425 19.000 0.064 0.000 1.184 4 A HN 0.683 nan 8.150 nan 0.000 0.496 5 V N 4.409 124.389 119.914 0.110 0.000 2.334 5 V HA 0.302 4.422 4.120 -0.000 0.000 0.281 5 V C -0.293 175.888 176.094 0.144 0.000 1.016 5 V CA -0.179 62.182 62.300 0.103 0.000 0.832 5 V CB 0.831 32.700 31.823 0.077 0.000 0.999 5 V HN 0.736 nan 8.190 nan 0.000 0.439 6 L N 4.433 125.746 121.223 0.150 0.000 2.275 6 L HA 0.736 5.076 4.340 -0.000 0.000 0.288 6 L C 1.100 178.052 176.870 0.137 0.000 1.046 6 L CA -0.154 54.822 54.840 0.228 0.000 0.805 6 L CB 1.217 43.405 42.059 0.216 0.000 1.193 6 L HN 0.881 nan 8.230 nan 0.000 0.426 7 G N 2.082 110.937 108.800 0.092 0.000 2.141 7 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.195 7 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.195 7 G C 0.724 175.622 174.900 -0.004 0.000 1.012 7 G CA 0.094 45.205 45.100 0.018 0.000 0.696 7 G HN 0.823 nan 8.290 nan 0.000 0.508 8 A N -0.436 122.379 122.820 -0.008 0.000 2.119 8 A HA 0.544 4.864 4.320 -0.000 0.000 0.217 8 A C 2.475 180.042 177.584 -0.029 0.000 1.153 8 A CA 1.972 54.006 52.037 -0.004 0.000 0.692 8 A CB -0.235 18.773 19.000 0.015 0.000 0.799 8 A HN 1.766 nan 8.150 nan 0.000 0.458 9 A N -0.440 122.347 122.820 -0.055 0.000 2.178 9 A HA 0.471 4.790 4.320 -0.000 0.000 0.211 9 A C 1.438 178.998 177.584 -0.039 0.000 1.157 9 A CA 0.677 52.682 52.037 -0.054 0.000 0.780 9 A CB -0.639 18.316 19.000 -0.075 0.000 0.828 9 A HN 0.616 nan 8.150 nan 0.000 0.476 10 G N -1.688 107.094 108.800 -0.031 0.000 2.616 10 G HA2 0.389 4.349 3.960 -0.000 0.000 0.268 10 G HA3 0.389 4.349 3.960 -0.000 0.000 0.268 10 G C 1.103 175.993 174.900 -0.016 0.000 1.213 10 G CA 0.033 45.119 45.100 -0.022 0.000 0.926 10 G HN 0.370 nan 8.290 nan 0.000 0.523 11 G N -0.509 108.283 108.800 -0.012 0.000 2.418 11 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.217 11 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.217 11 G C 1.686 176.584 174.900 -0.004 0.000 1.158 11 G CA 0.995 46.090 45.100 -0.008 0.000 0.771 11 G HN 0.513 nan 8.290 nan 0.000 0.545 12 I N 1.250 121.819 120.570 -0.001 0.000 2.179 12 I HA -0.097 4.073 4.170 -0.000 0.000 0.242 12 I C 3.112 179.233 176.117 0.006 0.000 1.088 12 I CA 1.126 62.429 61.300 0.005 0.000 1.357 12 I CB -0.549 37.455 38.000 0.008 0.000 1.051 12 I HN 0.239 nan 8.210 nan 0.000 0.409 13 G N -0.121 108.682 108.800 0.005 0.000 2.440 13 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.218 13 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.218 13 G C 1.588 176.490 174.900 0.003 0.000 1.154 13 G CA 0.440 45.545 45.100 0.008 0.000 0.767 13 G HN 0.410 nan 8.290 nan 0.000 0.552 14 Q N 0.122 119.919 119.800 -0.005 0.000 2.079 14 Q HA 0.005 4.345 4.340 -0.000 0.000 0.200 14 Q C 3.058 179.056 176.000 -0.004 0.000 0.974 14 Q CA 1.121 56.918 55.803 -0.009 0.000 0.840 14 Q CB -0.254 28.475 28.738 -0.016 0.000 0.898 14 Q HN 0.480 nan 8.270 nan 0.000 0.430 15 A N 1.144 123.963 122.820 -0.001 0.000 1.877 15 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 15 A C 2.073 179.661 177.584 0.005 0.000 1.186 15 A CA 1.290 53.328 52.037 0.002 0.000 0.620 15 A CB -0.693 18.309 19.000 0.003 0.000 0.822 15 A HN 0.343 nan 8.150 nan 0.000 0.443 16 L N -0.166 121.064 121.223 0.010 0.000 2.046 16 L HA -0.070 4.270 4.340 -0.000 0.000 0.208 16 L C 2.634 179.512 176.870 0.014 0.000 1.077 16 L CA 2.307 57.157 54.840 0.016 0.000 0.747 16 L CB -0.861 41.213 42.059 0.024 0.000 0.896 16 L HN 0.343 nan 8.230 nan 0.000 0.432 17 A N -0.679 122.148 122.820 0.012 0.000 1.933 17 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 17 A C 2.238 179.824 177.584 0.004 0.000 1.175 17 A CA 1.848 53.892 52.037 0.010 0.000 0.628 17 A CB -1.009 17.995 19.000 0.006 0.000 0.814 17 A HN 0.505 nan 8.150 nan 0.000 0.444 18 L N -0.204 121.019 121.223 0.000 0.000 2.046 18 L HA -0.102 4.237 4.340 -0.000 0.000 0.208 18 L C 2.235 179.106 176.870 0.002 0.000 1.077 18 L CA 1.745 56.584 54.840 -0.001 0.000 0.747 18 L CB -0.512 41.546 42.059 -0.003 0.000 0.896 18 L HN 0.400 nan 8.230 nan 0.000 0.432 19 L N -1.395 119.831 121.223 0.003 0.000 2.093 19 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 19 L C 2.464 179.336 176.870 0.003 0.000 1.085 19 L CA 0.995 55.837 54.840 0.003 0.000 0.755 19 L CB -0.505 41.556 42.059 0.004 0.000 0.904 19 L HN 0.289 nan 8.230 nan 0.000 0.435 20 L N -0.217 121.009 121.223 0.005 0.000 2.156 20 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 20 L C 2.605 179.478 176.870 0.005 0.000 1.095 20 L CA 0.728 55.571 54.840 0.004 0.000 0.770 20 L CB -0.385 41.680 42.059 0.010 0.000 0.914 20 L HN 0.175 nan 8.230 nan 0.000 0.439 21 K N 0.612 121.015 120.400 0.006 0.000 2.147 21 K HA -0.148 4.172 4.320 -0.000 0.000 0.205 21 K C 1.929 178.532 176.600 0.006 0.000 1.049 21 K CA 2.046 58.337 56.287 0.006 0.000 0.936 21 K CB -0.374 32.129 32.500 0.005 0.000 0.722 21 K HN 0.392 nan 8.250 nan 0.000 0.446 22 T N -2.385 112.171 114.554 0.004 0.000 3.054 22 T HA 0.082 4.432 4.350 -0.000 0.000 0.259 22 T C 1.371 176.071 174.700 0.000 0.000 1.092 22 T CA 0.203 62.304 62.100 0.003 0.000 1.121 22 T CB 0.127 68.996 68.868 0.003 0.000 0.912 22 T HN 0.060 nan 8.240 nan 0.000 0.489 23 Q N 0.028 119.827 119.800 -0.002 0.000 2.280 23 Q HA 0.447 4.787 4.340 -0.000 0.000 0.244 23 Q C 0.554 176.548 176.000 -0.010 0.000 0.847 23 Q CA -0.087 55.712 55.803 -0.007 0.000 0.945 23 Q CB 0.435 29.168 28.738 -0.008 0.000 1.115 23 Q HN 0.478 nan 8.270 nan 0.000 0.513 24 L N 3.294 124.512 121.223 -0.008 0.000 2.483 24 L HA 0.081 4.420 4.340 -0.000 0.000 0.276 24 L C -1.935 174.929 176.870 -0.010 0.000 1.213 24 L CA -1.392 53.441 54.840 -0.011 0.000 0.843 24 L CB -0.020 42.036 42.059 -0.005 0.000 1.107 24 L HN -0.118 nan 8.230 nan 0.000 0.487 25 P HA -0.008 nan 4.420 nan 0.000 0.266 25 P C -0.645 176.652 177.300 -0.005 0.000 1.195 25 P CA -0.057 63.036 63.100 -0.011 0.000 0.768 25 P CB 0.428 32.120 31.700 -0.014 0.000 0.838 26 S N 1.861 117.559 115.700 -0.003 0.000 2.563 26 S HA 0.275 4.745 4.470 -0.000 0.000 0.294 26 S C 1.573 176.174 174.600 0.001 0.000 1.279 26 S CA 1.247 59.447 58.200 0.000 0.000 1.069 26 S CB -0.604 62.596 63.200 0.000 0.000 0.828 26 S HN 0.916 nan 8.310 nan 0.000 0.497 27 G N 2.673 111.476 108.800 0.005 0.000 2.194 27 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.236 27 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.236 27 G C 0.248 175.153 174.900 0.008 0.000 0.987 27 G CA 0.047 45.151 45.100 0.006 0.000 0.635 27 G HN 0.723 nan 8.290 nan 0.000 0.520 28 S N 0.615 116.319 115.700 0.007 0.000 2.589 28 S HA 0.512 4.982 4.470 -0.000 0.000 0.265 28 S C 0.214 174.824 174.600 0.017 0.000 1.342 28 S CA 0.037 58.243 58.200 0.009 0.000 1.005 28 S CB 1.301 64.504 63.200 0.005 0.000 0.909 28 S HN 0.487 nan 8.310 nan 0.000 0.555 29 E N 0.156 120.370 120.200 0.023 0.000 2.227 29 E HA 0.569 4.919 4.350 -0.000 0.000 0.268 29 E C -1.391 175.234 176.600 0.041 0.000 0.907 29 E CA -0.754 55.668 56.400 0.036 0.000 0.786 29 E CB 1.853 31.579 29.700 0.043 0.000 1.191 29 E HN 0.237 nan 8.360 nan 0.000 0.411 30 L N 1.260 122.515 121.223 0.052 0.000 2.406 30 L HA 0.442 4.782 4.340 -0.000 0.000 0.272 30 L C -1.391 175.536 176.870 0.095 0.000 0.980 30 L CA -0.141 54.735 54.840 0.060 0.000 0.831 30 L CB 2.018 44.101 42.059 0.041 0.000 1.253 30 L HN 0.356 nan 8.230 nan 0.000 0.406 31 S N 5.394 121.173 115.700 0.132 0.000 2.482 31 S HA 0.747 5.217 4.470 -0.000 0.000 0.303 31 S C -0.776 173.956 174.600 0.220 0.000 1.091 31 S CA -0.549 57.789 58.200 0.230 0.000 1.057 31 S CB 1.303 64.688 63.200 0.309 0.000 1.031 31 S HN 0.545 nan 8.310 nan 0.000 0.485 32 L N 3.545 124.906 121.223 0.231 0.000 2.317 32 L HA 0.600 4.939 4.340 -0.000 0.000 0.281 32 L C -1.060 175.992 176.870 0.304 0.000 1.024 32 L CA -0.868 54.079 54.840 0.180 0.000 0.810 32 L CB 1.093 43.188 42.059 0.061 0.000 1.240 32 L HN 0.695 nan 8.230 nan 0.000 0.427 33 Y N 2.880 123.262 120.300 0.138 0.000 2.457 33 Y HA 0.601 5.151 4.550 -0.000 0.000 0.343 33 Y C -1.371 174.577 175.900 0.079 0.000 0.994 33 Y CA -0.660 57.526 58.100 0.144 0.000 1.031 33 Y CB 1.812 40.344 38.460 0.120 0.000 1.246 33 Y HN 0.581 nan 8.280 nan 0.000 0.449 34 D N 4.784 124.565 120.400 -1.033 0.000 2.769 34 D HA 0.066 4.706 4.640 -0.000 0.000 0.219 34 D C -0.045 175.815 176.300 -0.733 0.000 1.245 34 D CA -0.403 53.106 54.000 -0.819 0.000 0.801 34 D CB 2.172 42.785 40.800 -0.312 0.000 1.598 34 D HN 0.711 nan 8.370 nan 0.000 0.485 35 I N 2.402 122.695 120.570 -0.461 0.000 2.567 35 I HA 0.007 4.177 4.170 -0.000 0.000 0.257 35 I C 0.962 176.997 176.117 -0.135 0.000 1.184 35 I CA 1.066 62.246 61.300 -0.199 0.000 1.451 35 I CB -0.307 37.658 38.000 -0.059 0.000 1.089 35 I HN 0.486 nan 8.210 nan 0.000 0.441 36 A N 1.930 124.665 122.820 -0.141 0.000 2.548 36 A HA 0.146 4.466 4.320 -0.000 0.000 0.247 36 A C -1.361 176.171 177.584 -0.087 0.000 1.067 36 A CA -0.514 51.467 52.037 -0.093 0.000 0.757 36 A CB -0.617 18.331 19.000 -0.086 0.000 0.996 36 A HN 0.311 nan 8.150 nan 0.000 0.504 37 P HA -0.077 nan 4.420 nan 0.000 0.234 37 P C 1.181 178.450 177.300 -0.052 0.000 1.167 37 P CA 0.575 63.648 63.100 -0.045 0.000 0.763 37 P CB 0.092 31.775 31.700 -0.027 0.000 0.835 38 V N 0.123 120.002 119.914 -0.058 0.000 3.141 38 V HA -0.135 3.985 4.120 -0.000 0.000 0.265 38 V C 1.938 177.988 176.094 -0.075 0.000 1.126 38 V CA 2.132 64.396 62.300 -0.060 0.000 1.141 38 V CB -1.407 30.384 31.823 -0.054 0.000 0.743 38 V HN 0.143 nan 8.190 nan 0.000 0.492 39 T N 1.109 115.610 114.554 -0.087 0.000 2.746 39 T HA -0.094 4.256 4.350 -0.000 0.000 0.267 39 T C -0.157 174.477 174.700 -0.111 0.000 1.039 39 T CA 1.873 63.914 62.100 -0.098 0.000 1.142 39 T CB -1.179 67.617 68.868 -0.120 0.000 0.866 39 T HN 0.479 nan 8.240 nan 0.000 0.444 40 P HA -0.046 nan 4.420 nan 0.000 0.216 40 P C 1.674 178.890 177.300 -0.141 0.000 1.150 40 P CA 1.136 64.134 63.100 -0.169 0.000 0.837 40 P CB -0.417 31.196 31.700 -0.146 0.000 0.786 41 G N -0.874 107.861 108.800 -0.109 0.000 2.464 41 G HA2 -0.138 3.821 3.960 -0.000 0.000 0.217 41 G HA3 -0.138 3.821 3.960 -0.000 0.000 0.217 41 G C 1.554 176.388 174.900 -0.111 0.000 1.138 41 G CA 0.224 45.261 45.100 -0.105 0.000 0.793 41 G HN 0.129 nan 8.290 nan 0.000 0.539 42 V N 1.684 121.540 119.914 -0.097 0.000 2.332 42 V HA -0.195 3.925 4.120 -0.000 0.000 0.248 42 V C 3.317 179.352 176.094 -0.099 0.000 1.055 42 V CA 2.092 64.340 62.300 -0.087 0.000 1.038 42 V CB -0.856 30.926 31.823 -0.069 0.000 0.651 42 V HN 0.450 nan 8.190 nan 0.000 0.450 43 A N -0.359 122.395 122.820 -0.109 0.000 1.902 43 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 43 A C 2.396 179.898 177.584 -0.136 0.000 1.181 43 A CA 2.104 54.074 52.037 -0.112 0.000 0.623 43 A CB -0.669 18.250 19.000 -0.135 0.000 0.818 43 A HN 0.341 nan 8.150 nan 0.000 0.443 44 V N 0.654 120.469 119.914 -0.166 0.000 2.307 44 V HA -0.241 3.879 4.120 -0.000 0.000 0.245 44 V C 2.452 178.309 176.094 -0.396 0.000 1.045 44 V CA 2.290 64.455 62.300 -0.225 0.000 1.024 44 V CB -0.772 30.938 31.823 -0.188 0.000 0.651 44 V HN 0.680 nan 8.190 nan 0.000 0.449 45 D N 0.473 120.687 120.400 -0.310 0.000 2.127 45 D HA -0.217 4.423 4.640 -0.000 0.000 0.190 45 D C 2.025 178.196 176.300 -0.215 0.000 1.000 45 D CA 1.869 55.694 54.000 -0.292 0.000 0.839 45 D CB -0.301 40.408 40.800 -0.152 0.000 0.955 45 D HN 0.388 nan 8.370 nan 0.000 0.446 46 L N 0.499 121.644 121.223 -0.130 0.000 2.191 46 L HA -0.139 4.201 4.340 -0.000 0.000 0.212 46 L C 2.575 179.423 176.870 -0.036 0.000 1.103 46 L CA 1.243 56.046 54.840 -0.062 0.000 0.769 46 L CB -0.466 41.566 42.059 -0.043 0.000 0.908 46 L HN 0.130 nan 8.230 nan 0.000 0.438 47 S N -1.879 113.780 115.700 -0.067 0.000 2.474 47 S HA -0.196 4.274 4.470 -0.000 0.000 0.235 47 S C 1.540 176.225 174.600 0.143 0.000 0.997 47 S CA 0.710 58.920 58.200 0.016 0.000 0.949 47 S CB -0.707 62.497 63.200 0.007 0.000 0.766 47 S HN 0.567 nan 8.310 nan 0.000 0.517 48 H N -0.035 119.027 119.070 -0.013 0.000 2.547 48 H HA 0.341 4.897 4.556 -0.000 0.000 0.266 48 H C -0.049 175.274 175.328 -0.008 0.000 0.988 48 H CA -0.213 55.829 56.048 -0.011 0.000 1.147 48 H CB 0.079 29.834 29.762 -0.012 0.000 1.365 48 H HN 0.414 nan 8.280 nan 0.000 0.589 49 I N 3.681 124.316 120.570 0.108 0.000 2.371 49 I HA 0.076 4.246 4.170 -0.000 0.000 0.290 49 I C -1.845 174.296 176.117 0.040 0.000 1.028 49 I CA -2.017 59.317 61.300 0.057 0.000 1.345 49 I CB 1.361 39.382 38.000 0.034 0.000 1.407 49 I HN -0.082 nan 8.210 nan 0.000 0.501 50 P HA 0.095 nan 4.420 nan 0.000 0.225 50 P C -0.545 176.763 177.300 0.013 0.000 1.813 50 P CA -0.167 62.943 63.100 0.017 0.000 1.013 50 P CB -0.476 31.229 31.700 0.009 0.000 1.961 51 T N -2.354 112.209 114.554 0.015 0.000 2.924 51 T HA 0.635 4.985 4.350 -0.000 0.000 0.291 51 T C 0.419 175.126 174.700 0.012 0.000 1.045 51 T CA -1.032 61.075 62.100 0.011 0.000 1.015 51 T CB 1.791 70.665 68.868 0.010 0.000 1.103 51 T HN 0.064 nan 8.240 nan 0.000 0.496 52 A N 1.692 124.517 122.820 0.009 0.000 3.074 52 A HA 0.563 4.883 4.320 -0.000 0.000 0.251 52 A C -0.051 177.539 177.584 0.011 0.000 1.695 52 A CA -0.504 51.538 52.037 0.009 0.000 1.343 52 A CB -1.109 17.895 19.000 0.007 0.000 1.078 52 A HN 0.744 nan 8.150 nan 0.000 0.644 53 V N 1.482 121.404 119.914 0.013 0.000 2.447 53 V HA 0.202 4.322 4.120 -0.000 0.000 0.292 53 V C 0.106 176.211 176.094 0.019 0.000 1.021 53 V CA -0.844 61.465 62.300 0.015 0.000 0.850 53 V CB 1.643 33.474 31.823 0.013 0.000 1.005 53 V HN 0.687 nan 8.190 nan 0.000 0.426 54 K N 5.334 125.748 120.400 0.023 0.000 2.349 54 K HA 0.513 4.833 4.320 -0.000 0.000 0.288 54 K C -0.867 175.752 176.600 0.031 0.000 1.058 54 K CA -0.149 56.154 56.287 0.028 0.000 0.953 54 K CB 0.824 33.344 32.500 0.032 0.000 0.997 54 K HN 0.708 nan 8.250 nan 0.000 0.477 55 I N 4.107 124.690 120.570 0.022 0.000 2.509 55 I HA 0.394 4.564 4.170 -0.000 0.000 0.293 55 I C -1.242 174.868 176.117 -0.011 0.000 1.020 55 I CA -0.710 60.599 61.300 0.015 0.000 1.088 55 I CB 1.245 39.246 38.000 0.001 0.000 1.267 55 I HN 0.601 nan 8.210 nan 0.000 0.430 56 K N 4.990 125.384 120.400 -0.011 0.000 2.477 56 K HA 0.653 4.973 4.320 -0.000 0.000 0.255 56 K C -0.823 175.610 176.600 -0.278 0.000 0.952 56 K CA -0.746 55.452 56.287 -0.149 0.000 0.826 56 K CB 2.160 34.601 32.500 -0.098 0.000 1.331 56 K HN 0.763 nan 8.250 nan 0.000 0.437 57 G N 0.982 109.440 108.800 -0.570 0.000 2.519 57 G HA2 0.816 4.776 3.960 -0.000 0.000 0.307 57 G HA3 0.816 4.776 3.960 -0.000 0.000 0.307 57 G C -1.443 172.929 174.900 -0.880 0.000 1.266 57 G CA -0.478 44.330 45.100 -0.487 0.000 0.970 57 G HN 0.265 nan 8.290 nan 0.000 0.481 58 F N -0.131 119.854 119.950 0.057 0.000 2.591 58 F HA 0.702 5.229 4.527 -0.000 0.000 0.309 58 F C 0.423 176.251 175.800 0.048 0.000 1.098 58 F CA -0.655 57.406 58.000 0.100 0.000 0.937 58 F CB 2.739 41.864 39.000 0.208 0.000 1.250 58 F HN 0.598 nan 8.300 nan 0.000 0.447 59 S N 0.471 116.289 115.700 0.198 0.000 2.921 59 S HA 0.914 5.383 4.470 -0.000 0.000 0.315 59 S C -0.055 174.654 174.600 0.181 0.000 1.087 59 S CA 0.122 58.350 58.200 0.046 0.000 0.877 59 S CB 1.358 64.546 63.200 -0.021 0.000 1.340 59 S HN 1.653 nan 8.310 nan 0.000 0.622 60 G N 0.975 109.837 108.800 0.103 0.000 2.693 60 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.226 60 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.226 60 G C -0.106 174.939 174.900 0.241 0.000 1.354 60 G CA 0.457 45.644 45.100 0.144 0.000 0.873 60 G HN 0.712 nan 8.290 nan 0.000 0.562 61 E N -0.228 120.085 120.200 0.187 0.000 2.447 61 E HA 0.149 4.498 4.350 -0.000 0.000 0.195 61 E C 0.185 176.862 176.600 0.129 0.000 1.028 61 E CA 0.464 56.971 56.400 0.178 0.000 0.876 61 E CB 0.394 30.148 29.700 0.090 0.000 0.885 61 E HN 0.384 nan 8.360 nan 0.000 0.500 62 D N 0.016 120.473 120.400 0.096 0.000 2.427 62 D HA 0.237 4.877 4.640 -0.000 0.000 0.226 62 D C 0.281 176.435 176.300 -0.243 0.000 1.076 62 D CA -0.365 53.600 54.000 -0.058 0.000 0.849 62 D CB 1.344 42.130 40.800 -0.024 0.000 1.052 62 D HN 0.001 nan 8.370 nan 0.000 0.515 63 A N 2.987 125.457 122.820 -0.583 0.000 2.206 63 A HA -0.029 4.291 4.320 -0.000 0.000 0.211 63 A C 1.959 179.270 177.584 -0.456 0.000 1.158 63 A CA 0.812 52.318 52.037 -0.885 0.000 0.761 63 A CB -0.375 17.991 19.000 -1.057 0.000 0.801 63 A HN 0.620 nan 8.150 nan 0.000 0.473 64 T N 1.704 116.075 114.554 -0.304 0.000 2.649 64 T HA -0.146 4.204 4.350 -0.000 0.000 0.268 64 T C -0.236 174.285 174.700 -0.299 0.000 1.036 64 T CA 2.066 64.024 62.100 -0.235 0.000 1.157 64 T CB -1.175 67.598 68.868 -0.158 0.000 0.861 64 T HN 0.523 nan 8.240 nan 0.000 0.445 65 P HA 0.127 nan 4.420 nan 0.000 0.223 65 P C 1.202 177.990 177.300 -0.855 0.000 1.151 65 P CA 1.035 63.763 63.100 -0.621 0.000 0.787 65 P CB -0.150 31.056 31.700 -0.825 0.000 0.788 66 A N -0.234 122.117 122.820 -0.782 0.000 1.970 66 A HA 0.017 4.337 4.320 -0.000 0.000 0.216 66 A C 2.183 179.668 177.584 -0.165 0.000 1.170 66 A CA 0.796 52.613 52.037 -0.367 0.000 0.645 66 A CB -1.265 17.734 19.000 -0.002 0.000 0.816 66 A HN 0.133 nan 8.150 nan 0.000 0.447 67 L N -0.504 120.604 121.223 -0.193 0.000 2.509 67 L HA 0.072 4.412 4.340 -0.000 0.000 0.222 67 L C 0.764 177.581 176.870 -0.087 0.000 1.123 67 L CA -0.098 54.676 54.840 -0.111 0.000 0.856 67 L CB -0.202 41.786 42.059 -0.119 0.000 0.985 67 L HN 0.305 nan 8.230 nan 0.000 0.456 68 E N 0.972 121.102 120.200 -0.117 0.000 2.498 68 E HA 0.136 4.486 4.350 -0.000 0.000 0.252 68 E C 1.165 177.740 176.600 -0.043 0.000 1.025 68 E CA 0.890 57.242 56.400 -0.081 0.000 0.938 68 E CB 0.147 29.787 29.700 -0.100 0.000 0.947 68 E HN 0.301 nan 8.360 nan 0.000 0.478 69 G N 2.989 111.774 108.800 -0.025 0.000 2.166 69 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.260 69 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.260 69 G C 0.376 175.277 174.900 0.001 0.000 0.986 69 G CA 0.182 45.278 45.100 -0.008 0.000 0.683 69 G HN 0.886 nan 8.290 nan 0.000 0.527 70 A N -0.231 122.588 122.820 -0.001 0.000 2.477 70 A HA 0.544 4.864 4.320 -0.000 0.000 0.246 70 A C 1.131 178.727 177.584 0.019 0.000 1.078 70 A CA 0.688 52.733 52.037 0.012 0.000 0.770 70 A CB 0.362 19.370 19.000 0.013 0.000 1.011 70 A HN 0.249 nan 8.150 nan 0.000 0.494 71 D N 0.750 121.164 120.400 0.022 0.000 2.338 71 D HA 0.126 4.766 4.640 -0.000 0.000 0.208 71 D C -0.167 176.156 176.300 0.038 0.000 0.997 71 D CA 1.069 55.085 54.000 0.026 0.000 0.880 71 D CB 0.562 41.371 40.800 0.015 0.000 0.980 71 D HN 0.254 nan 8.370 nan 0.000 0.509 72 V N 1.532 121.468 119.914 0.036 0.000 2.638 72 V HA 0.306 4.426 4.120 -0.000 0.000 0.306 72 V C -0.362 175.769 176.094 0.062 0.000 1.052 72 V CA -0.770 61.559 62.300 0.049 0.000 0.885 72 V CB 2.829 34.660 31.823 0.014 0.000 0.999 72 V HN -0.258 nan 8.190 nan 0.000 0.424 73 V N 6.177 126.143 119.914 0.087 0.000 2.407 73 V HA 0.503 4.623 4.120 -0.000 0.000 0.291 73 V C -0.394 175.762 176.094 0.104 0.000 1.018 73 V CA -0.447 61.904 62.300 0.084 0.000 0.842 73 V CB 1.638 33.506 31.823 0.075 0.000 0.996 73 V HN 0.637 nan 8.190 nan 0.000 0.426 74 L N 6.085 127.364 121.223 0.094 0.000 2.287 74 L HA 0.609 4.949 4.340 -0.000 0.000 0.287 74 L C -0.552 176.367 176.870 0.082 0.000 1.022 74 L CA -0.386 54.512 54.840 0.097 0.000 0.814 74 L CB 1.746 43.860 42.059 0.091 0.000 1.217 74 L HN 0.497 nan 8.230 nan 0.000 0.420 75 I N 2.798 123.411 120.570 0.072 0.000 2.371 75 I HA 0.130 4.300 4.170 -0.000 0.000 0.282 75 I C 0.687 176.828 176.117 0.040 0.000 1.031 75 I CA 0.034 61.371 61.300 0.060 0.000 1.180 75 I CB 1.554 39.586 38.000 0.053 0.000 1.336 75 I HN 0.670 nan 8.210 nan 0.000 0.467 76 S N 3.573 119.298 115.700 0.041 0.000 2.593 76 S HA 0.387 4.857 4.470 -0.000 0.000 0.236 76 S C 0.750 175.358 174.600 0.015 0.000 0.991 76 S CA -0.531 57.683 58.200 0.023 0.000 0.963 76 S CB 0.361 63.574 63.200 0.022 0.000 0.865 76 S HN 0.577 nan 8.310 nan 0.000 0.488 77 A N 0.835 123.669 122.820 0.024 0.000 2.466 77 A HA 0.719 5.039 4.320 -0.000 0.000 0.238 77 A C 0.928 178.508 177.584 -0.007 0.000 1.074 77 A CA 0.393 52.440 52.037 0.018 0.000 0.774 77 A CB -0.394 18.634 19.000 0.047 0.000 1.015 77 A HN 1.474 nan 8.150 nan 0.000 0.498 78 G N -1.455 107.337 108.800 -0.014 0.000 2.341 78 G HA2 0.569 4.529 3.960 -0.000 0.000 0.293 78 G HA3 0.569 4.529 3.960 -0.000 0.000 0.293 78 G C -0.657 174.228 174.900 -0.025 0.000 1.298 78 G CA 0.171 45.253 45.100 -0.030 0.000 0.868 78 G HN 2.132 nan 8.290 nan 0.000 0.540 86 D N 2.068 122.481 120.400 0.023 0.000 2.507 86 D HA 0.412 5.052 4.640 -0.000 0.000 0.280 86 D C 0.650 176.968 176.300 0.031 0.000 1.219 86 D CA -0.304 53.709 54.000 0.022 0.000 1.085 86 D CB 0.656 41.468 40.800 0.019 0.000 1.134 86 D HN 0.604 nan 8.370 nan 0.000 0.583 87 R N -0.648 119.868 120.500 0.027 0.000 2.081 87 R HA -0.054 4.286 4.340 -0.000 0.000 0.235 87 R C 2.373 178.718 176.300 0.075 0.000 1.131 87 R CA 1.517 57.638 56.100 0.035 0.000 0.960 87 R CB -0.303 30.002 30.300 0.008 0.000 0.856 87 R HN 0.363 nan 8.270 nan 0.000 0.436 88 S N 0.641 116.383 115.700 0.070 0.000 2.383 88 S HA -0.104 4.366 4.470 -0.000 0.000 0.227 88 S C 1.213 175.907 174.600 0.156 0.000 1.026 88 S CA 1.169 59.441 58.200 0.120 0.000 0.981 88 S CB -0.132 63.118 63.200 0.083 0.000 0.818 88 S HN 0.283 nan 8.310 nan 0.000 0.472 89 D N 1.243 121.701 120.400 0.096 0.000 2.117 89 D HA -0.038 4.602 4.640 -0.000 0.000 0.198 89 D C 1.903 178.240 176.300 0.062 0.000 0.982 89 D CA 0.555 54.600 54.000 0.075 0.000 0.828 89 D CB -0.417 40.411 40.800 0.046 0.000 0.967 89 D HN 0.186 nan 8.370 nan 0.000 0.464 90 L N 0.174 121.435 121.223 0.064 0.000 2.017 90 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 90 L C 2.145 179.032 176.870 0.029 0.000 1.073 90 L CA 1.379 56.242 54.840 0.038 0.000 0.745 90 L CB -0.859 41.225 42.059 0.043 0.000 0.894 90 L HN -0.045 nan 8.230 nan 0.000 0.432 91 F N 0.560 120.484 119.950 -0.042 0.000 2.065 91 F HA -0.315 4.212 4.527 -0.000 0.000 0.298 91 F C 2.573 178.315 175.800 -0.096 0.000 1.112 91 F CA 2.311 60.266 58.000 -0.076 0.000 1.212 91 F CB -0.759 38.201 39.000 -0.066 0.000 0.975 91 F HN 0.353 nan 8.300 nan 0.000 0.476 92 N N 0.475 119.122 118.700 -0.088 0.000 2.094 92 N HA -0.187 4.553 4.740 -0.000 0.000 0.191 92 N C 1.874 177.286 175.510 -0.164 0.000 1.023 92 N CA 2.131 55.122 53.050 -0.097 0.000 0.857 92 N CB -0.248 38.325 38.487 0.142 0.000 1.013 92 N HN 0.301 nan 8.380 nan 0.000 0.426 93 V N 1.739 121.588 119.914 -0.109 0.000 2.307 93 V HA -0.168 3.952 4.120 -0.000 0.000 0.245 93 V C 2.033 178.033 176.094 -0.158 0.000 1.045 93 V CA 1.480 63.731 62.300 -0.081 0.000 1.024 93 V CB -0.650 31.149 31.823 -0.041 0.000 0.651 93 V HN 0.360 nan 8.190 nan 0.000 0.449 94 N N 0.551 119.106 118.700 -0.240 0.000 2.171 94 N HA -0.056 4.684 4.740 -0.000 0.000 0.184 94 N C 1.939 177.217 175.510 -0.387 0.000 1.021 94 N CA 1.550 54.449 53.050 -0.252 0.000 0.854 94 N CB -0.611 37.760 38.487 -0.194 0.000 0.994 94 N HN 0.453 nan 8.380 nan 0.000 0.426 95 A N 0.759 123.131 122.820 -0.746 0.000 1.892 95 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 95 A C 2.375 179.606 177.584 -0.589 0.000 1.188 95 A CA 2.189 53.604 52.037 -1.037 0.000 0.631 95 A CB -1.328 16.331 19.000 -2.234 0.000 0.822 95 A HN 0.371 nan 8.150 nan 0.000 0.447 96 G N -0.378 108.280 108.800 -0.237 0.000 2.408 96 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.217 96 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.217 96 G C 1.532 176.445 174.900 0.023 0.000 1.150 96 G CA 1.052 46.217 45.100 0.108 0.000 0.776 96 G HN 0.495 nan 8.290 nan 0.000 0.542 97 I N 0.351 120.895 120.570 -0.044 0.000 2.179 97 I HA -0.162 4.007 4.170 -0.000 0.000 0.242 97 I C 2.785 178.889 176.117 -0.020 0.000 1.088 97 I CA 0.527 61.816 61.300 -0.019 0.000 1.357 97 I CB -0.306 37.677 38.000 -0.028 0.000 1.051 97 I HN 0.018 nan 8.210 nan 0.000 0.409 98 V N 1.105 120.976 119.914 -0.072 0.000 2.287 98 V HA -0.348 3.772 4.120 -0.000 0.000 0.248 98 V C 2.542 178.626 176.094 -0.017 0.000 1.053 98 V CA 2.171 64.438 62.300 -0.056 0.000 1.027 98 V CB -0.733 31.024 31.823 -0.110 0.000 0.646 98 V HN 0.435 nan 8.190 nan 0.000 0.447 99 K N 0.406 120.810 120.400 0.007 0.000 2.057 99 K HA -0.266 4.054 4.320 -0.000 0.000 0.207 99 K C 2.015 178.643 176.600 0.047 0.000 1.049 99 K CA 2.170 58.499 56.287 0.069 0.000 0.931 99 K CB -0.270 32.354 32.500 0.207 0.000 0.714 99 K HN 0.537 nan 8.250 nan 0.000 0.440 100 N N 0.281 119.007 118.700 0.042 0.000 2.084 100 N HA -0.145 4.595 4.740 -0.000 0.000 0.190 100 N C 1.789 177.304 175.510 0.009 0.000 1.030 100 N CA 1.383 54.449 53.050 0.027 0.000 0.849 100 N CB -0.078 38.429 38.487 0.033 0.000 1.012 100 N HN 0.155 nan 8.380 nan 0.000 0.423 101 L N -0.338 120.893 121.223 0.013 0.000 2.083 101 L HA -0.099 4.241 4.340 -0.000 0.000 0.209 101 L C 2.147 179.014 176.870 -0.005 0.000 1.083 101 L CA 0.586 55.426 54.840 -0.001 0.000 0.752 101 L CB -0.333 41.742 42.059 0.027 0.000 0.899 101 L HN 0.129 nan 8.230 nan 0.000 0.433 102 V N -0.609 119.310 119.914 0.008 0.000 2.427 102 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 102 V C 2.407 178.506 176.094 0.009 0.000 1.051 102 V CA 1.438 63.746 62.300 0.015 0.000 1.048 102 V CB -0.485 31.350 31.823 0.020 0.000 0.666 102 V HN 0.476 nan 8.190 nan 0.000 0.456 103 Q N -0.311 119.492 119.800 0.005 0.000 2.096 103 Q HA -0.278 4.062 4.340 -0.000 0.000 0.204 103 Q C 2.389 178.379 176.000 -0.016 0.000 0.982 103 Q CA 1.912 57.715 55.803 -0.001 0.000 0.850 103 Q CB -0.218 28.521 28.738 0.002 0.000 0.901 103 Q HN 0.693 nan 8.270 nan 0.000 0.422 104 Q N -0.290 119.490 119.800 -0.033 0.000 2.167 104 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 104 Q C 2.228 178.195 176.000 -0.055 0.000 0.970 104 Q CA 1.278 57.044 55.803 -0.061 0.000 0.855 104 Q CB 0.001 28.671 28.738 -0.113 0.000 0.911 104 Q HN 0.243 nan 8.270 nan 0.000 0.438 105 V N 1.188 121.083 119.914 -0.033 0.000 2.343 105 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 105 V C 2.337 178.431 176.094 -0.000 0.000 1.051 105 V CA 1.809 64.101 62.300 -0.014 0.000 1.036 105 V CB -0.955 30.877 31.823 0.014 0.000 0.654 105 V HN 0.378 nan 8.190 nan 0.000 0.451 106 A N -0.372 122.453 122.820 0.009 0.000 1.978 106 A HA -0.278 4.042 4.320 -0.000 0.000 0.220 106 A C 2.349 179.936 177.584 0.005 0.000 1.170 106 A CA 2.244 54.292 52.037 0.018 0.000 0.636 106 A CB -0.437 18.577 19.000 0.022 0.000 0.810 106 A HN 0.558 nan 8.150 nan 0.000 0.448 107 K N -1.464 118.931 120.400 -0.010 0.000 2.116 107 K HA -0.054 4.266 4.320 -0.000 0.000 0.203 107 K C 1.608 178.194 176.600 -0.023 0.000 1.052 107 K CA 1.660 57.937 56.287 -0.017 0.000 0.952 107 K CB -0.021 32.463 32.500 -0.027 0.000 0.729 107 K HN 0.427 nan 8.250 nan 0.000 0.446 108 T N -0.531 114.004 114.554 -0.032 0.000 3.046 108 T HA 0.026 4.376 4.350 -0.000 0.000 0.242 108 T C 0.802 175.486 174.700 -0.027 0.000 1.018 108 T CA 0.591 62.666 62.100 -0.041 0.000 1.131 108 T CB 0.264 69.090 68.868 -0.069 0.000 0.904 108 T HN 0.497 nan 8.240 nan 0.000 0.459 109 C N 1.755 121.045 119.300 -0.016 0.000 3.465 109 C HA 0.491 4.950 4.460 -0.000 0.000 0.193 109 C C -1.905 173.096 174.990 0.018 0.000 1.515 109 C CA -1.907 57.111 59.018 -0.001 0.000 1.340 109 C CB 0.087 27.826 27.740 -0.003 0.000 1.928 109 C HN 0.181 nan 8.230 nan 0.000 0.510 110 P HA -0.093 nan 4.420 nan 0.000 0.225 110 P C 0.943 178.269 177.300 0.044 0.000 1.148 110 P CA 1.486 64.607 63.100 0.036 0.000 0.779 110 P CB 0.147 31.866 31.700 0.031 0.000 0.780 111 K N -0.722 119.699 120.400 0.035 0.000 2.387 111 K HA 0.302 4.622 4.320 -0.000 0.000 0.198 111 K C 0.955 177.584 176.600 0.048 0.000 1.022 111 K CA -0.303 56.006 56.287 0.036 0.000 1.128 111 K CB 0.318 32.832 32.500 0.023 0.000 0.853 111 K HN 0.046 nan 8.250 nan 0.000 0.523 112 A N 0.762 123.616 122.820 0.056 0.000 2.386 112 A HA 0.168 4.488 4.320 -0.000 0.000 0.248 112 A C 0.046 177.699 177.584 0.114 0.000 1.082 112 A CA -0.519 51.562 52.037 0.072 0.000 0.789 112 A CB 0.288 19.327 19.000 0.065 0.000 1.025 112 A HN 0.319 nan 8.150 nan 0.000 0.490 113 C N 1.379 120.766 119.300 0.144 0.000 2.585 113 C HA 0.447 4.907 4.460 -0.000 0.000 0.406 113 C C 0.350 175.494 174.990 0.258 0.000 1.312 113 C CA 0.058 59.231 59.018 0.258 0.000 1.924 113 C CB -1.461 26.456 27.740 0.294 0.000 2.578 113 C HN 0.572 nan 8.230 nan 0.000 0.580 114 I N 2.798 123.572 120.570 0.340 0.000 2.406 114 I HA 0.495 4.665 4.170 -0.000 0.000 0.290 114 I C 0.673 177.023 176.117 0.388 0.000 0.999 114 I CA 0.163 61.628 61.300 0.275 0.000 1.124 114 I CB 1.372 39.493 38.000 0.202 0.000 1.289 114 I HN 0.792 nan 8.210 nan 0.000 0.441 115 G N 7.406 116.378 108.800 0.287 0.000 2.468 115 G HA2 0.565 4.525 3.960 -0.000 0.000 0.315 115 G HA3 0.565 4.525 3.960 -0.000 0.000 0.315 115 G C -0.477 174.492 174.900 0.116 0.000 1.203 115 G CA -0.356 44.889 45.100 0.243 0.000 0.962 115 G HN 0.340 nan 8.290 nan 0.000 0.476 116 I N 3.908 124.524 120.570 0.076 0.000 2.312 116 I HA 0.253 4.423 4.170 -0.000 0.000 0.291 116 I C 0.785 176.883 176.117 -0.032 0.000 1.031 116 I CA -0.271 61.044 61.300 0.024 0.000 1.293 116 I CB 1.333 39.343 38.000 0.017 0.000 1.403 116 I HN 0.467 nan 8.210 nan 0.000 0.484 117 I N 3.463 124.022 120.570 -0.019 0.000 2.927 117 I HA -0.028 4.142 4.170 -0.000 0.000 0.268 117 I C 0.920 177.029 176.117 -0.013 0.000 1.153 117 I CA 0.461 61.742 61.300 -0.032 0.000 1.459 117 I CB 0.139 38.134 38.000 -0.008 0.000 1.149 117 I HN 0.490 nan 8.210 nan 0.000 0.443 118 T N 3.513 118.059 114.554 -0.013 0.000 2.849 118 T HA -0.049 4.301 4.350 -0.000 0.000 0.289 118 T C 0.261 174.946 174.700 -0.025 0.000 1.010 118 T CA 0.302 62.389 62.100 -0.022 0.000 1.161 118 T CB -0.258 68.586 68.868 -0.040 0.000 0.989 118 T HN 0.149 nan 8.240 nan 0.000 0.523 119 N N 4.080 122.772 118.700 -0.013 0.000 2.515 119 N HA 0.306 5.046 4.740 -0.000 0.000 0.279 119 N C -2.404 173.104 175.510 -0.002 0.000 1.164 119 N CA -1.519 51.529 53.050 -0.004 0.000 0.982 119 N CB 1.195 39.681 38.487 -0.002 0.000 1.170 119 N HN 0.361 nan 8.380 nan 0.000 0.474 120 P HA 0.153 nan 4.420 nan 0.000 0.291 120 P C 0.902 178.187 177.300 -0.024 0.000 1.340 120 P CA -0.293 62.813 63.100 0.011 0.000 0.799 120 P CB 1.032 32.752 31.700 0.034 0.000 0.917 121 V N 3.365 123.254 119.914 -0.041 0.000 2.380 121 V HA -0.297 3.822 4.120 -0.000 0.000 0.251 121 V C 2.073 178.014 176.094 -0.254 0.000 1.063 121 V CA 1.973 64.201 62.300 -0.120 0.000 1.055 121 V CB -1.051 30.698 31.823 -0.123 0.000 0.657 121 V HN 0.493 nan 8.190 nan 0.000 0.455 122 N N -0.099 118.395 118.700 -0.343 0.000 2.192 122 N HA -0.145 4.595 4.740 -0.000 0.000 0.188 122 N C 1.814 177.298 175.510 -0.043 0.000 1.013 122 N CA 2.039 54.870 53.050 -0.365 0.000 0.863 122 N CB -0.487 37.877 38.487 -0.204 0.000 0.990 122 N HN 0.503 nan 8.380 nan 0.000 0.430 123 T N -0.657 113.875 114.554 -0.036 0.000 2.983 123 T HA -0.022 4.328 4.350 -0.000 0.000 0.250 123 T C 2.035 176.718 174.700 -0.029 0.000 1.037 123 T CA 1.367 63.475 62.100 0.013 0.000 1.142 123 T CB -0.348 68.585 68.868 0.108 0.000 0.876 123 T HN 0.481 nan 8.240 nan 0.000 0.455 124 T N 1.030 115.557 114.554 -0.046 0.000 2.833 124 T HA -0.051 4.299 4.350 -0.000 0.000 0.269 124 T C 2.009 176.645 174.700 -0.106 0.000 1.054 124 T CA 0.727 62.772 62.100 -0.092 0.000 1.135 124 T CB -0.898 67.912 68.868 -0.097 0.000 0.869 124 T HN 0.155 nan 8.240 nan 0.000 0.466 125 V N 1.935 121.780 119.914 -0.115 0.000 2.427 125 V HA -0.033 4.087 4.120 -0.000 0.000 0.248 125 V C 3.196 179.031 176.094 -0.431 0.000 1.051 125 V CA 1.525 63.715 62.300 -0.184 0.000 1.048 125 V CB -1.303 30.489 31.823 -0.052 0.000 0.666 125 V HN 0.695 nan 8.190 nan 0.000 0.456 126 A N -0.369 122.132 122.820 -0.531 0.000 2.014 126 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 126 A C 2.157 179.658 177.584 -0.138 0.000 1.163 126 A CA 1.270 53.017 52.037 -0.484 0.000 0.652 126 A CB -0.424 18.415 19.000 -0.269 0.000 0.808 126 A HN 0.500 nan 8.150 nan 0.000 0.449 127 I N -0.231 120.285 120.570 -0.089 0.000 2.179 127 I HA -0.291 3.879 4.170 -0.000 0.000 0.242 127 I C 2.997 179.095 176.117 -0.031 0.000 1.088 127 I CA 1.141 62.434 61.300 -0.012 0.000 1.357 127 I CB -0.356 37.621 38.000 -0.037 0.000 1.051 127 I HN 0.360 nan 8.210 nan 0.000 0.409 128 A N 0.743 123.525 122.820 -0.063 0.000 1.902 128 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 128 A C 2.549 180.078 177.584 -0.091 0.000 1.181 128 A CA 1.889 53.901 52.037 -0.042 0.000 0.623 128 A CB -0.895 18.098 19.000 -0.011 0.000 0.818 128 A HN 0.442 nan 8.150 nan 0.000 0.443 129 A N -0.429 122.300 122.820 -0.152 0.000 1.908 129 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 129 A C 1.938 179.271 177.584 -0.419 0.000 1.181 129 A CA 1.793 53.571 52.037 -0.431 0.000 0.627 129 A CB -0.411 18.477 19.000 -0.188 0.000 0.818 129 A HN 0.482 nan 8.150 nan 0.000 0.445 130 E N -0.260 119.840 120.200 -0.167 0.000 2.152 130 E HA -0.064 4.286 4.350 -0.000 0.000 0.192 130 E C 2.197 178.753 176.600 -0.073 0.000 0.983 130 E CA 1.026 57.366 56.400 -0.101 0.000 0.818 130 E CB -0.518 29.177 29.700 -0.009 0.000 0.758 130 E HN 0.404 nan 8.360 nan 0.000 0.467 131 V N 1.620 121.504 119.914 -0.049 0.000 2.295 131 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 131 V C 2.506 178.584 176.094 -0.027 0.000 1.049 131 V CA 1.428 63.716 62.300 -0.019 0.000 1.024 131 V CB -0.500 31.324 31.823 0.002 0.000 0.648 131 V HN 0.195 nan 8.190 nan 0.000 0.447 132 L N -0.737 120.453 121.223 -0.055 0.000 2.093 132 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 132 L C 2.553 179.439 176.870 0.027 0.000 1.085 132 L CA 1.599 56.447 54.840 0.013 0.000 0.755 132 L CB -0.535 41.577 42.059 0.087 0.000 0.904 132 L HN 0.278 nan 8.230 nan 0.000 0.435 133 K N 0.189 120.543 120.400 -0.077 0.000 2.025 133 K HA -0.158 4.161 4.320 -0.000 0.000 0.207 133 K C 2.099 178.709 176.600 0.016 0.000 1.049 133 K CA 1.246 57.532 56.287 -0.001 0.000 0.933 133 K CB -0.061 32.404 32.500 -0.058 0.000 0.714 133 K HN 0.187 nan 8.250 nan 0.000 0.438 134 K N 0.312 120.709 120.400 -0.005 0.000 2.209 134 K HA -0.085 4.235 4.320 -0.000 0.000 0.204 134 K C 1.905 178.513 176.600 0.013 0.000 1.048 134 K CA 1.129 57.418 56.287 0.004 0.000 0.940 134 K CB -0.010 32.489 32.500 -0.002 0.000 0.729 134 K HN 0.134 nan 8.250 nan 0.000 0.451 135 A N 0.353 123.184 122.820 0.019 0.000 2.169 135 A HA 0.161 4.481 4.320 -0.000 0.000 0.212 135 A C 1.392 178.996 177.584 0.033 0.000 1.153 135 A CA 0.801 52.852 52.037 0.023 0.000 0.756 135 A CB -0.229 18.787 19.000 0.026 0.000 0.813 135 A HN 0.382 nan 8.150 nan 0.000 0.471 136 G N -1.105 107.722 108.800 0.045 0.000 2.160 136 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.251 136 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.251 136 G C 0.684 175.622 174.900 0.062 0.000 1.008 136 G CA 0.887 46.018 45.100 0.052 0.000 0.724 136 G HN 1.673 nan 8.290 nan 0.000 0.514 137 V N -3.622 116.344 119.914 0.087 0.000 3.253 137 V HA 0.540 4.660 4.120 -0.000 0.000 0.320 137 V C 0.704 176.883 176.094 0.142 0.000 1.442 137 V CA -0.572 61.781 62.300 0.088 0.000 1.097 137 V CB -0.322 31.541 31.823 0.067 0.000 1.008 137 V HN 0.601 nan 8.190 nan 0.000 0.463 138 Y N 2.653 122.961 120.300 0.013 0.000 2.544 138 Y HA 0.474 5.024 4.550 -0.000 0.000 0.330 138 Y C -0.131 175.771 175.900 0.003 0.000 1.136 138 Y CA -0.384 57.724 58.100 0.014 0.000 1.417 138 Y CB 0.633 39.105 38.460 0.020 0.000 1.229 138 Y HN 0.437 nan 8.280 nan 0.000 0.532 139 D N 5.820 126.013 120.400 -0.346 0.000 2.505 139 D HA 0.151 4.791 4.640 -0.000 0.000 0.250 139 D C 0.307 176.181 176.300 -0.711 0.000 1.164 139 D CA -0.594 53.142 54.000 -0.441 0.000 0.870 139 D CB 1.073 41.770 40.800 -0.171 0.000 1.160 139 D HN 0.742 nan 8.370 nan 0.000 0.549 140 K N 2.279 122.144 120.400 -0.891 0.000 2.439 140 K HA -0.010 4.310 4.320 -0.000 0.000 0.197 140 K C 0.474 176.852 176.600 -0.370 0.000 1.041 140 K CA 0.662 56.539 56.287 -0.683 0.000 0.970 140 K CB -0.036 32.187 32.500 -0.462 0.000 0.773 140 K HN 0.234 nan 8.250 nan 0.000 0.479 141 N N 0.770 119.290 118.700 -0.300 0.000 2.461 141 N HA 0.014 4.754 4.740 -0.000 0.000 0.188 141 N C 0.521 175.889 175.510 -0.237 0.000 1.134 141 N CA 0.276 53.195 53.050 -0.217 0.000 0.878 141 N CB 0.256 38.681 38.487 -0.103 0.000 0.972 141 N HN 0.228 nan 8.380 nan 0.000 0.456 142 K N 0.293 120.551 120.400 -0.237 0.000 2.447 142 K HA 0.182 4.502 4.320 -0.000 0.000 0.205 142 K C -0.920 175.649 176.600 -0.052 0.000 1.059 142 K CA -0.187 56.075 56.287 -0.042 0.000 1.065 142 K CB 0.894 33.425 32.500 0.052 0.000 0.885 142 K HN -0.011 nan 8.250 nan 0.000 0.545 143 L N 0.757 121.800 121.223 -0.300 0.000 2.356 143 L HA 0.534 4.874 4.340 -0.000 0.000 0.277 143 L C -1.572 175.115 176.870 -0.305 0.000 0.996 143 L CA -0.469 54.338 54.840 -0.055 0.000 0.822 143 L CB 0.712 42.888 42.059 0.195 0.000 1.256 143 L HN -0.117 nan 8.230 nan 0.000 0.413 144 F N 2.804 122.848 119.950 0.156 0.000 2.556 144 F HA 0.699 5.226 4.527 0.000 0.000 0.314 144 F C 0.810 176.610 175.800 -0.000 0.000 1.106 144 F CA -0.802 57.254 58.000 0.094 0.000 0.911 144 F CB 2.206 41.262 39.000 0.093 0.000 1.190 144 F HN 0.603 nan 8.300 nan 0.000 0.448 145 G N 1.610 110.532 108.800 0.204 0.000 2.325 145 G HA2 0.491 4.451 3.960 -0.000 0.000 0.298 145 G HA3 0.491 4.451 3.960 -0.000 0.000 0.298 145 G C -0.965 173.814 174.900 -0.202 0.000 1.134 145 G CA -0.515 44.614 45.100 0.049 0.000 0.876 145 G HN 0.476 nan 8.290 nan 0.000 0.452 146 V N 2.965 122.666 119.914 -0.356 0.000 2.405 146 V HA 0.186 4.306 4.120 -0.000 0.000 0.264 146 V C 1.374 177.118 176.094 -0.583 0.000 1.048 146 V CA 0.435 62.390 62.300 -0.576 0.000 0.966 146 V CB 0.697 32.249 31.823 -0.453 0.000 1.015 146 V HN 0.958 nan 8.190 nan 0.000 0.477 147 T N -0.768 113.468 114.554 -0.530 0.000 3.092 147 T HA -0.022 4.328 4.350 -0.000 0.000 0.258 147 T C 1.451 175.999 174.700 -0.253 0.000 1.031 147 T CA 0.309 62.080 62.100 -0.549 0.000 0.925 147 T CB 0.078 68.754 68.868 -0.320 0.000 1.036 147 T HN 0.515 nan 8.240 nan 0.000 0.544 148 T N 2.435 116.873 114.554 -0.194 0.000 2.881 148 T HA 0.000 4.350 4.350 -0.000 0.000 0.270 148 T C 1.612 176.296 174.700 -0.027 0.000 1.068 148 T CA 0.804 62.870 62.100 -0.057 0.000 1.131 148 T CB -0.399 68.474 68.868 0.008 0.000 0.871 148 T HN 0.238 nan 8.240 nan 0.000 0.479 149 L N 1.725 122.940 121.223 -0.013 0.000 2.131 149 L HA -0.077 4.263 4.340 -0.000 0.000 0.210 149 L C 1.694 178.572 176.870 0.013 0.000 1.092 149 L CA 1.755 56.608 54.840 0.021 0.000 0.759 149 L CB -0.646 41.457 42.059 0.073 0.000 0.903 149 L HN 0.086 nan 8.230 nan 0.000 0.435 150 D N -0.601 119.836 120.400 0.061 0.000 2.144 150 D HA -0.156 4.484 4.640 -0.000 0.000 0.200 150 D C 2.227 178.509 176.300 -0.031 0.000 0.978 150 D CA 1.339 55.354 54.000 0.025 0.000 0.833 150 D CB -0.006 40.837 40.800 0.071 0.000 0.961 150 D HN 0.329 nan 8.370 nan 0.000 0.470 151 I N 1.509 122.064 120.570 -0.025 0.000 2.163 151 I HA -0.205 3.965 4.170 -0.000 0.000 0.240 151 I C 2.557 178.632 176.117 -0.071 0.000 1.081 151 I CA 0.723 62.004 61.300 -0.032 0.000 1.353 151 I CB -0.555 37.441 38.000 -0.005 0.000 1.054 151 I HN 0.065 nan 8.210 nan 0.000 0.407 152 I N -1.066 119.459 120.570 -0.074 0.000 2.286 152 I HA -0.239 3.931 4.170 -0.000 0.000 0.248 152 I C 2.588 178.574 176.117 -0.218 0.000 1.115 152 I CA 1.341 62.578 61.300 -0.106 0.000 1.392 152 I CB -0.572 37.386 38.000 -0.070 0.000 1.065 152 I HN 0.080 nan 8.210 nan 0.000 0.418 153 R N 1.414 121.737 120.500 -0.294 0.000 2.083 153 R HA -0.122 4.218 4.340 -0.000 0.000 0.237 153 R C 2.588 178.394 176.300 -0.824 0.000 1.137 153 R CA 2.093 57.785 56.100 -0.680 0.000 0.951 153 R CB -0.549 29.443 30.300 -0.514 0.000 0.851 153 R HN 0.426 nan 8.270 nan 0.000 0.434 154 S N 0.672 116.153 115.700 -0.366 0.000 2.370 154 S HA -0.145 4.325 4.470 -0.000 0.000 0.226 154 S C 1.512 176.033 174.600 -0.131 0.000 1.033 154 S CA 1.587 59.683 58.200 -0.173 0.000 1.011 154 S CB -0.431 62.735 63.200 -0.057 0.000 0.852 154 S HN 0.438 nan 8.310 nan 0.000 0.457 155 N N 0.564 119.186 118.700 -0.130 0.000 2.084 155 N HA -0.107 4.633 4.740 -0.000 0.000 0.190 155 N C 1.740 177.212 175.510 -0.062 0.000 1.030 155 N CA 1.660 54.674 53.050 -0.060 0.000 0.849 155 N CB -0.338 38.119 38.487 -0.051 0.000 1.012 155 N HN 0.294 nan 8.380 nan 0.000 0.423 156 T N 0.977 115.430 114.554 -0.168 0.000 2.684 156 T HA -0.118 4.231 4.350 -0.000 0.000 0.267 156 T C 1.478 176.213 174.700 0.059 0.000 1.036 156 T CA 1.191 63.226 62.100 -0.108 0.000 1.148 156 T CB -0.347 68.381 68.868 -0.233 0.000 0.863 156 T HN 0.141 nan 8.240 nan 0.000 0.436 157 F N 0.835 120.795 119.950 0.017 0.000 2.146 157 F HA 0.036 4.563 4.527 -0.000 0.000 0.298 157 F C 2.530 178.352 175.800 0.038 0.000 1.096 157 F CA -0.410 57.598 58.000 0.013 0.000 1.275 157 F CB -1.493 37.501 39.000 -0.010 0.000 1.008 157 F HN -0.021 nan 8.300 nan 0.000 0.480 158 V N 0.193 120.239 119.914 0.221 0.000 2.358 158 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 158 V C 2.659 178.870 176.094 0.195 0.000 1.047 158 V CA 1.657 64.096 62.300 0.231 0.000 1.035 158 V CB -1.364 30.598 31.823 0.232 0.000 0.658 158 V HN 0.331 nan 8.190 nan 0.000 0.452 159 A N -0.256 122.642 122.820 0.131 0.000 1.908 159 A HA -0.305 4.015 4.320 -0.000 0.000 0.218 159 A C 2.293 179.933 177.584 0.093 0.000 1.181 159 A CA 2.188 54.280 52.037 0.093 0.000 0.627 159 A CB -0.511 18.525 19.000 0.060 0.000 0.818 159 A HN 0.670 nan 8.150 nan 0.000 0.445 160 E N -0.596 119.672 120.200 0.114 0.000 2.072 160 E HA -0.182 4.167 4.350 -0.000 0.000 0.191 160 E C 1.928 178.581 176.600 0.089 0.000 0.985 160 E CA 1.266 57.725 56.400 0.098 0.000 0.801 160 E CB -0.228 29.547 29.700 0.123 0.000 0.750 160 E HN 0.446 nan 8.360 nan 0.000 0.452 161 L N 1.090 122.383 121.223 0.118 0.000 2.046 161 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 161 L C 1.729 178.652 176.870 0.089 0.000 1.077 161 L CA 1.740 56.646 54.840 0.110 0.000 0.747 161 L CB -0.014 42.145 42.059 0.166 0.000 0.896 161 L HN -0.055 nan 8.230 nan 0.000 0.432 162 K N -0.105 120.349 120.400 0.090 0.000 2.374 162 K HA 0.321 4.641 4.320 -0.000 0.000 0.196 162 K C 1.050 177.662 176.600 0.021 0.000 1.023 162 K CA 0.617 56.928 56.287 0.040 0.000 1.103 162 K CB -0.079 32.434 32.500 0.022 0.000 0.848 162 K HN 0.426 nan 8.250 nan 0.000 0.528 163 G N 2.590 111.410 108.800 0.034 0.000 2.249 163 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.273 163 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.273 163 G C -0.010 174.901 174.900 0.019 0.000 1.036 163 G CA 0.479 45.592 45.100 0.023 0.000 0.824 163 G HN 0.103 nan 8.290 nan 0.000 0.504 164 K N -0.280 120.137 120.400 0.027 0.000 2.168 164 K HA 0.420 4.740 4.320 -0.000 0.000 0.239 164 K C 0.781 177.396 176.600 0.024 0.000 0.999 164 K CA -0.645 55.655 56.287 0.022 0.000 0.900 164 K CB 0.741 33.256 32.500 0.026 0.000 1.111 164 K HN 0.449 nan 8.250 nan 0.000 0.452 165 Q N 2.083 121.894 119.800 0.018 0.000 2.304 165 Q HA 0.092 4.431 4.340 -0.000 0.000 0.260 165 Q C -1.511 174.500 176.000 0.019 0.000 0.965 165 Q CA -1.686 54.127 55.803 0.017 0.000 0.898 165 Q CB 0.728 29.474 28.738 0.012 0.000 1.196 165 Q HN 0.215 nan 8.270 nan 0.000 0.402 166 P HA -0.124 nan 4.420 nan 0.000 0.221 166 P C 0.959 178.264 177.300 0.008 0.000 1.150 166 P CA 1.035 64.144 63.100 0.016 0.000 0.800 166 P CB 0.185 31.892 31.700 0.012 0.000 0.787 167 G N 0.165 108.969 108.800 0.007 0.000 2.625 167 G HA2 -0.158 3.801 3.960 -0.000 0.000 0.214 167 G HA3 -0.158 3.801 3.960 -0.000 0.000 0.214 167 G C 1.404 176.309 174.900 0.008 0.000 1.132 167 G CA 0.330 45.433 45.100 0.004 0.000 0.782 167 G HN 0.181 nan 8.290 nan 0.000 0.538 168 E N -0.277 119.930 120.200 0.012 0.000 2.452 168 E HA 0.123 4.473 4.350 -0.000 0.000 0.197 168 E C 0.623 177.235 176.600 0.020 0.000 1.022 168 E CA -0.064 56.345 56.400 0.014 0.000 0.890 168 E CB 0.618 30.326 29.700 0.013 0.000 0.918 168 E HN 0.179 nan 8.360 nan 0.000 0.496 169 V N 2.677 122.606 119.914 0.024 0.000 2.498 169 V HA 0.138 4.258 4.120 -0.000 0.000 0.279 169 V C 0.213 176.325 176.094 0.031 0.000 1.048 169 V CA -0.085 62.237 62.300 0.037 0.000 0.967 169 V CB 1.388 33.241 31.823 0.050 0.000 0.988 169 V HN -0.044 nan 8.190 nan 0.000 0.473 170 E N 3.704 123.928 120.200 0.040 0.000 2.255 170 E HA 0.387 4.737 4.350 -0.000 0.000 0.256 170 E C -1.324 175.305 176.600 0.048 0.000 0.887 170 E CA -0.414 56.007 56.400 0.035 0.000 0.782 170 E CB 2.255 31.974 29.700 0.032 0.000 1.214 170 E HN 0.379 nan 8.360 nan 0.000 0.417 171 V N 4.825 124.763 119.914 0.040 0.000 2.370 171 V HA 0.300 4.420 4.120 -0.000 0.000 0.279 171 V C -2.197 173.921 176.094 0.040 0.000 1.029 171 V CA -2.052 60.277 62.300 0.048 0.000 0.870 171 V CB 1.350 33.191 31.823 0.031 0.000 0.984 171 V HN 0.408 nan 8.190 nan 0.000 0.451 172 P HA 0.271 nan 4.420 nan 0.000 0.271 172 P C -0.883 176.442 177.300 0.040 0.000 1.216 172 P CA -0.002 63.129 63.100 0.052 0.000 0.771 172 P CB 0.806 32.546 31.700 0.066 0.000 0.864 173 V N 4.693 124.625 119.914 0.030 0.000 2.638 173 V HA 0.552 4.672 4.120 -0.000 0.000 0.306 173 V C 0.371 176.461 176.094 -0.006 0.000 1.052 173 V CA -0.594 61.713 62.300 0.011 0.000 0.885 173 V CB 1.595 33.419 31.823 0.003 0.000 0.999 173 V HN 0.468 nan 8.190 nan 0.000 0.424 174 I N 1.079 121.625 120.570 -0.040 0.000 3.206 174 I HA 1.074 5.244 4.170 -0.000 0.000 0.313 174 I C 0.600 176.520 176.117 -0.329 0.000 1.103 174 I CA -0.092 61.130 61.300 -0.129 0.000 0.985 174 I CB 2.213 40.216 38.000 0.005 0.000 1.240 174 I HN 0.948 nan 8.210 nan 0.000 0.464 175 G N 1.307 109.591 108.800 -0.859 0.000 2.826 175 G HA2 0.143 4.103 3.960 -0.000 0.000 0.233 175 G HA3 0.143 4.103 3.960 -0.000 0.000 0.233 175 G C -0.038 174.589 174.900 -0.454 0.000 1.296 175 G CA -0.145 44.412 45.100 -0.905 0.000 1.001 175 G HN 1.460 nan 8.290 nan 0.000 0.576 176 G N -2.317 106.358 108.800 -0.207 0.000 3.175 176 G HA2 0.554 4.514 3.960 -0.000 0.000 0.255 176 G HA3 0.554 4.514 3.960 -0.000 0.000 0.255 176 G C -0.154 174.666 174.900 -0.132 0.000 1.352 176 G CA 0.761 45.750 45.100 -0.185 0.000 1.037 176 G HN 1.223 nan 8.290 nan 0.000 0.556 177 H N -1.145 117.740 119.070 -0.309 0.000 2.662 177 H HA 0.524 5.080 4.556 -0.000 0.000 0.268 177 H C -0.049 175.181 175.328 -0.163 0.000 1.152 177 H CA -0.086 55.823 56.048 -0.231 0.000 1.072 177 H CB 0.154 29.746 29.762 -0.283 0.000 1.660 177 H HN 0.364 nan 8.280 nan 0.000 0.584 178 S N -0.519 115.081 115.700 -0.167 0.000 2.575 178 S HA 0.541 5.011 4.470 -0.000 0.000 0.278 178 S C 0.678 175.210 174.600 -0.113 0.000 1.139 178 S CA 0.092 58.186 58.200 -0.177 0.000 0.954 178 S CB 0.551 63.662 63.200 -0.148 0.000 1.054 178 S HN 0.823 nan 8.310 nan 0.000 0.483 179 G N 2.973 111.712 108.800 -0.101 0.000 2.651 179 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.315 179 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.315 179 G C 1.136 176.005 174.900 -0.050 0.000 1.258 179 G CA 1.325 46.386 45.100 -0.065 0.000 1.002 179 G HN 1.924 nan 8.290 nan 0.000 0.551 180 V N -0.581 119.308 119.914 -0.042 0.000 3.305 180 V HA 0.140 4.260 4.120 -0.000 0.000 0.269 180 V C 2.733 178.805 176.094 -0.037 0.000 1.157 180 V CA 2.883 65.162 62.300 -0.035 0.000 1.157 180 V CB -1.049 30.754 31.823 -0.033 0.000 0.772 180 V HN 1.626 nan 8.190 nan 0.000 0.498 181 T N -1.467 113.062 114.554 -0.042 0.000 3.088 181 T HA 0.250 4.600 4.350 -0.000 0.000 0.259 181 T C 0.698 175.359 174.700 -0.064 0.000 1.122 181 T CA 0.234 62.308 62.100 -0.043 0.000 1.095 181 T CB -0.710 68.134 68.868 -0.039 0.000 0.930 181 T HN 0.506 nan 8.240 nan 0.000 0.508 182 I N 2.233 122.770 120.570 -0.056 0.000 2.396 182 I HA 0.340 4.510 4.170 -0.000 0.000 0.289 182 I C -0.539 175.561 176.117 -0.027 0.000 1.056 182 I CA -0.775 60.498 61.300 -0.045 0.000 1.365 182 I CB 1.098 39.079 38.000 -0.030 0.000 1.407 182 I HN 0.110 nan 8.210 nan 0.000 0.509 183 L N 10.671 131.874 121.223 -0.035 0.000 2.384 183 L HA 0.561 4.901 4.340 -0.000 0.000 0.261 183 L C -2.557 174.322 176.870 0.015 0.000 1.024 183 L CA -2.180 52.657 54.840 -0.006 0.000 0.899 183 L CB 0.957 43.003 42.059 -0.023 0.000 1.243 183 L HN 0.239 nan 8.230 nan 0.000 0.449 184 P HA 0.189 nan 4.420 nan 0.000 0.282 184 P C -0.552 176.771 177.300 0.037 0.000 1.262 184 P CA -0.115 62.999 63.100 0.023 0.000 0.773 184 P CB 0.974 32.678 31.700 0.006 0.000 0.879 185 L N 4.831 126.080 121.223 0.044 0.000 2.466 185 L HA 0.188 4.528 4.340 -0.000 0.000 0.248 185 L C 1.833 178.743 176.870 0.066 0.000 1.240 185 L CA -0.359 54.521 54.840 0.067 0.000 1.180 185 L CB -0.436 41.668 42.059 0.075 0.000 1.413 185 L HN 0.317 nan 8.230 nan 0.000 0.406 186 L N 0.410 121.642 121.223 0.015 0.000 2.127 186 L HA -0.223 4.117 4.340 -0.000 0.000 0.211 186 L C 2.640 179.639 176.870 0.215 0.000 1.089 186 L CA 1.547 56.379 54.840 -0.015 0.000 0.757 186 L CB -0.449 41.371 42.059 -0.398 0.000 0.899 186 L HN 0.731 nan 8.230 nan 0.000 0.434 187 S N -1.034 114.762 115.700 0.161 0.000 2.507 187 S HA -0.165 4.305 4.470 -0.000 0.000 0.235 187 S C 1.609 176.294 174.600 0.143 0.000 0.988 187 S CA 0.670 58.972 58.200 0.171 0.000 0.944 187 S CB -0.136 63.142 63.200 0.130 0.000 0.762 187 S HN 0.559 nan 8.310 nan 0.000 0.526 188 Q N 0.430 120.311 119.800 0.135 0.000 2.247 188 Q HA 0.306 4.646 4.340 -0.000 0.000 0.211 188 Q C -0.675 175.392 176.000 0.110 0.000 0.861 188 Q CA -0.185 55.681 55.803 0.106 0.000 0.949 188 Q CB 0.994 29.786 28.738 0.090 0.000 1.115 188 Q HN 0.389 nan 8.270 nan 0.000 0.507 189 V N 4.262 124.271 119.914 0.159 0.000 2.470 189 V HA 0.144 4.263 4.120 -0.000 0.000 0.276 189 V C -1.971 174.173 176.094 0.083 0.000 1.040 189 V CA -1.333 61.055 62.300 0.147 0.000 1.008 189 V CB 0.307 32.284 31.823 0.257 0.000 0.990 189 V HN 0.110 nan 8.190 nan 0.000 0.477 190 P HA 0.327 nan 4.420 nan 0.000 0.275 190 P C 0.847 178.143 177.300 -0.007 0.000 1.227 190 P CA 0.585 63.697 63.100 0.021 0.000 0.781 190 P CB 1.215 32.928 31.700 0.022 0.000 0.906 191 G N 0.951 109.734 108.800 -0.030 0.000 2.176 191 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.253 191 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.253 191 G C -0.072 174.768 174.900 -0.100 0.000 0.979 191 G CA 0.208 45.278 45.100 -0.049 0.000 0.641 191 G HN 0.780 nan 8.290 nan 0.000 0.530 192 V N -1.826 117.993 119.914 -0.159 0.000 2.962 192 V HA 0.981 5.101 4.120 -0.000 0.000 0.313 192 V C -0.096 175.734 176.094 -0.441 0.000 1.099 192 V CA -0.062 62.041 62.300 -0.328 0.000 0.971 192 V CB 1.880 33.430 31.823 -0.454 0.000 1.028 192 V HN 1.390 nan 8.190 nan 0.000 0.430 193 S N 1.785 117.170 115.700 -0.525 0.000 2.568 193 S HA 0.912 5.382 4.470 -0.000 0.000 0.293 193 S C -1.217 173.002 174.600 -0.636 0.000 1.089 193 S CA -0.608 57.315 58.200 -0.462 0.000 0.945 193 S CB 1.773 64.862 63.200 -0.185 0.000 1.077 193 S HN 0.689 nan 8.310 nan 0.000 0.485 194 F N 1.073 121.008 119.950 -0.025 0.000 2.520 194 F HA 0.541 5.068 4.527 -0.000 0.000 0.322 194 F C 1.111 176.881 175.800 -0.051 0.000 1.103 194 F CA -0.683 57.292 58.000 -0.041 0.000 0.926 194 F CB 1.931 40.897 39.000 -0.058 0.000 1.154 194 F HN 0.814 nan 8.300 nan 0.000 0.453 195 T N -1.785 112.845 114.554 0.126 0.000 2.802 195 T HA 0.053 4.403 4.350 -0.000 0.000 0.305 195 T C 1.155 175.866 174.700 0.018 0.000 1.053 195 T CA -0.460 61.671 62.100 0.052 0.000 1.058 195 T CB 1.035 69.920 68.868 0.029 0.000 0.988 195 T HN 0.758 nan 8.240 nan 0.000 0.539 196 E N 0.241 120.431 120.200 -0.017 0.000 2.097 196 E HA -0.271 4.079 4.350 -0.000 0.000 0.196 196 E C 1.939 178.485 176.600 -0.091 0.000 1.000 196 E CA 1.808 58.169 56.400 -0.066 0.000 0.804 196 E CB -0.131 29.552 29.700 -0.030 0.000 0.740 196 E HN 0.790 nan 8.360 nan 0.000 0.454 197 Q N 0.799 120.572 119.800 -0.046 0.000 2.083 197 Q HA -0.114 4.226 4.340 -0.000 0.000 0.198 197 Q C 1.804 177.767 176.000 -0.061 0.000 0.969 197 Q CA 1.854 57.630 55.803 -0.045 0.000 0.838 197 Q CB -0.028 28.698 28.738 -0.020 0.000 0.900 197 Q HN 0.326 nan 8.270 nan 0.000 0.436 198 E N -0.993 119.189 120.200 -0.030 0.000 2.072 198 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 198 E C 1.954 178.467 176.600 -0.145 0.000 0.985 198 E CA 1.285 57.675 56.400 -0.018 0.000 0.801 198 E CB 0.037 29.817 29.700 0.134 0.000 0.750 198 E HN 0.167 nan 8.360 nan 0.000 0.452 199 V N 1.290 121.080 119.914 -0.207 0.000 2.343 199 V HA -0.277 3.842 4.120 -0.000 0.000 0.247 199 V C 2.264 178.104 176.094 -0.423 0.000 1.051 199 V CA 1.904 63.951 62.300 -0.422 0.000 1.036 199 V CB -0.615 30.858 31.823 -0.584 0.000 0.654 199 V HN 0.330 nan 8.190 nan 0.000 0.451 200 A N -0.353 122.275 122.820 -0.321 0.000 1.897 200 A HA -0.195 4.125 4.320 -0.000 0.000 0.215 200 A C 1.999 179.528 177.584 -0.092 0.000 1.181 200 A CA 1.792 53.728 52.037 -0.168 0.000 0.620 200 A CB -0.525 18.431 19.000 -0.073 0.000 0.821 200 A HN 0.522 nan 8.150 nan 0.000 0.443 201 D N 0.110 120.448 120.400 -0.104 0.000 2.097 201 D HA -0.086 4.554 4.640 -0.000 0.000 0.197 201 D C 1.969 178.206 176.300 -0.105 0.000 0.984 201 D CA 1.010 54.958 54.000 -0.086 0.000 0.826 201 D CB -0.329 40.425 40.800 -0.076 0.000 0.973 201 D HN 0.418 nan 8.370 nan 0.000 0.460 202 L N 0.559 121.702 121.223 -0.133 0.000 2.056 202 L HA -0.133 4.207 4.340 -0.000 0.000 0.207 202 L C 2.496 179.327 176.870 -0.065 0.000 1.078 202 L CA 1.104 55.873 54.840 -0.118 0.000 0.749 202 L CB -0.564 41.376 42.059 -0.198 0.000 0.901 202 L HN 0.020 nan 8.230 nan 0.000 0.433 203 T N -0.629 113.882 114.554 -0.071 0.000 2.684 203 T HA -0.258 4.092 4.350 -0.000 0.000 0.267 203 T C 1.922 176.641 174.700 0.031 0.000 1.036 203 T CA 1.446 63.556 62.100 0.018 0.000 1.148 203 T CB -0.136 68.813 68.868 0.136 0.000 0.863 203 T HN 0.228 nan 8.240 nan 0.000 0.436 204 K N 0.852 121.259 120.400 0.012 0.000 2.063 204 K HA -0.128 4.192 4.320 -0.000 0.000 0.208 204 K C 2.552 179.135 176.600 -0.029 0.000 1.048 204 K CA 1.241 57.527 56.287 -0.002 0.000 0.928 204 K CB -0.106 32.386 32.500 -0.014 0.000 0.713 204 K HN 0.161 nan 8.250 nan 0.000 0.442 205 R N 0.573 121.032 120.500 -0.069 0.000 2.081 205 R HA -0.103 4.237 4.340 -0.000 0.000 0.235 205 R C 2.266 178.572 176.300 0.010 0.000 1.131 205 R CA 1.620 57.636 56.100 -0.141 0.000 0.960 205 R CB -0.224 29.860 30.300 -0.360 0.000 0.856 205 R HN 0.208 nan 8.270 nan 0.000 0.436 206 I N 0.619 121.258 120.570 0.115 0.000 2.252 206 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 206 I C 2.326 178.496 176.117 0.089 0.000 1.102 206 I CA 1.350 62.773 61.300 0.204 0.000 1.385 206 I CB -0.216 37.882 38.000 0.163 0.000 1.064 206 I HN 0.275 nan 8.210 nan 0.000 0.414 207 Q N 0.354 120.176 119.800 0.038 0.000 2.291 207 Q HA -0.137 4.203 4.340 -0.000 0.000 0.205 207 Q C 0.875 176.865 176.000 -0.017 0.000 0.970 207 Q CA 1.182 56.985 55.803 -0.000 0.000 0.876 207 Q CB -0.144 28.594 28.738 -0.001 0.000 0.935 207 Q HN 0.581 nan 8.270 nan 0.000 0.455 208 N N -0.890 117.807 118.700 -0.004 0.000 2.204 208 N HA 0.189 4.928 4.740 -0.000 0.000 0.219 208 N C 0.772 176.280 175.510 -0.004 0.000 1.151 208 N CA 0.171 53.210 53.050 -0.018 0.000 0.867 208 N CB 0.739 39.210 38.487 -0.027 0.000 1.043 208 N HN 0.112 nan 8.380 nan 0.000 0.516 209 A N 0.460 123.303 122.820 0.039 0.000 1.972 209 A HA -0.013 4.307 4.320 -0.000 0.000 0.219 209 A C 2.295 179.904 177.584 0.042 0.000 1.169 209 A CA 1.758 53.848 52.037 0.088 0.000 0.635 209 A CB -1.017 18.118 19.000 0.225 0.000 0.810 209 A HN 0.367 nan 8.150 nan 0.000 0.446 210 G N -0.896 107.900 108.800 -0.006 0.000 2.440 210 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.218 210 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.218 210 G C 1.567 176.454 174.900 -0.021 0.000 1.154 210 G CA 1.667 46.749 45.100 -0.030 0.000 0.767 210 G HN 0.431 nan 8.290 nan 0.000 0.552 211 T N 0.305 114.844 114.554 -0.025 0.000 2.788 211 T HA -0.076 4.273 4.350 -0.000 0.000 0.268 211 T C 2.091 176.783 174.700 -0.014 0.000 1.044 211 T CA 1.440 63.527 62.100 -0.022 0.000 1.139 211 T CB -0.154 68.698 68.868 -0.027 0.000 0.867 211 T HN 0.583 nan 8.240 nan 0.000 0.454 212 E N 0.732 120.927 120.200 -0.008 0.000 2.058 212 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 212 E C 2.148 178.751 176.600 0.004 0.000 0.997 212 E CA 1.338 57.734 56.400 -0.006 0.000 0.801 212 E CB -0.121 29.577 29.700 -0.003 0.000 0.746 212 E HN 0.308 nan 8.360 nan 0.000 0.450 213 V N 0.648 120.570 119.914 0.014 0.000 2.358 213 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 213 V C 2.497 178.592 176.094 0.002 0.000 1.047 213 V CA 1.340 63.648 62.300 0.013 0.000 1.035 213 V CB -0.299 31.535 31.823 0.018 0.000 0.658 213 V HN 0.201 nan 8.190 nan 0.000 0.452 214 V N 0.178 120.089 119.914 -0.004 0.000 2.255 214 V HA -0.298 3.822 4.120 -0.000 0.000 0.247 214 V C 2.489 178.579 176.094 -0.007 0.000 1.051 214 V CA 2.280 64.575 62.300 -0.007 0.000 1.018 214 V CB -0.679 31.137 31.823 -0.012 0.000 0.641 214 V HN 0.625 nan 8.190 nan 0.000 0.445 215 E N 0.288 120.483 120.200 -0.008 0.000 2.058 215 E HA -0.225 4.124 4.350 -0.000 0.000 0.194 215 E C 2.294 178.890 176.600 -0.007 0.000 0.997 215 E CA 1.397 57.791 56.400 -0.009 0.000 0.801 215 E CB -0.369 29.324 29.700 -0.013 0.000 0.746 215 E HN 0.604 nan 8.360 nan 0.000 0.450 216 A N 1.457 124.274 122.820 -0.004 0.000 1.969 216 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 216 A C 1.879 179.463 177.584 -0.001 0.000 1.169 216 A CA 1.150 53.186 52.037 -0.002 0.000 0.635 216 A CB -0.188 18.814 19.000 0.003 0.000 0.810 216 A HN 0.026 nan 8.150 nan 0.000 0.445 217 K N -1.114 119.286 120.400 -0.001 0.000 2.486 217 K HA 0.283 4.603 4.320 -0.000 0.000 0.194 217 K C 0.784 177.383 176.600 -0.003 0.000 1.033 217 K CA 0.500 56.786 56.287 -0.001 0.000 1.004 217 K CB -0.189 32.310 32.500 -0.001 0.000 0.798 217 K HN 0.618 nan 8.250 nan 0.000 0.495 218 A N 0.624 123.442 122.820 -0.004 0.000 2.783 218 A HA -0.205 4.114 4.320 -0.000 0.000 0.292 218 A C 1.002 178.584 177.584 -0.004 0.000 1.495 218 A CA 1.037 53.072 52.037 -0.004 0.000 0.787 218 A CB -2.298 16.700 19.000 -0.004 0.000 1.017 218 A HN 0.639 nan 8.150 nan 0.000 0.516 219 G N -3.408 105.390 108.800 -0.005 0.000 2.176 219 G HA2 0.108 4.068 3.960 -0.000 0.000 0.232 219 G HA3 0.108 4.068 3.960 -0.000 0.000 0.232 219 G C 1.575 176.472 174.900 -0.005 0.000 0.986 219 G CA 1.035 46.132 45.100 -0.005 0.000 0.643 219 G HN 2.216 nan 8.290 nan 0.000 0.522 220 G N -0.362 108.435 108.800 -0.004 0.000 3.141 220 G HA2 0.626 4.586 3.960 -0.000 0.000 0.218 220 G HA3 0.626 4.586 3.960 -0.000 0.000 0.218 220 G C 1.087 175.984 174.900 -0.005 0.000 1.170 220 G CA 1.523 46.621 45.100 -0.004 0.000 0.769 220 G HN 1.959 nan 8.290 nan 0.000 0.546 221 G N -0.467 108.330 108.800 -0.005 0.000 2.280 221 G HA2 0.359 4.319 3.960 -0.000 0.000 0.277 221 G HA3 0.359 4.319 3.960 -0.000 0.000 0.277 221 G C -0.137 174.759 174.900 -0.006 0.000 1.288 221 G CA 0.120 45.216 45.100 -0.006 0.000 1.075 221 G HN 1.136 nan 8.290 nan 0.000 0.480 222 S N -0.627 115.069 115.700 -0.006 0.000 2.798 222 S HA 0.876 5.346 4.470 -0.000 0.000 0.312 222 S C 0.584 175.183 174.600 -0.002 0.000 1.122 222 S CA 0.482 58.678 58.200 -0.006 0.000 0.949 222 S CB 1.317 64.511 63.200 -0.011 0.000 1.235 222 S HN 2.436 nan 8.310 nan 0.000 0.552 223 A N 0.858 123.678 122.820 -0.001 0.000 2.548 223 A HA 0.454 4.774 4.320 -0.000 0.000 0.247 223 A C 1.146 178.732 177.584 0.005 0.000 1.067 223 A CA 0.434 52.474 52.037 0.005 0.000 0.757 223 A CB -0.788 18.216 19.000 0.008 0.000 0.996 223 A HN 1.148 nan 8.150 nan 0.000 0.504 224 T N 0.434 114.991 114.554 0.005 0.000 3.280 224 T HA 0.121 4.471 4.350 -0.000 0.000 0.256 224 T C 1.642 176.345 174.700 0.005 0.000 0.995 224 T CA 0.562 62.664 62.100 0.004 0.000 1.144 224 T CB -0.568 68.300 68.868 0.001 0.000 1.140 224 T HN 0.300 nan 8.240 nan 0.000 0.423 225 L N 2.532 123.758 121.223 0.005 0.000 2.027 225 L HA -0.003 4.337 4.340 -0.000 0.000 0.206 225 L C 3.164 180.037 176.870 0.005 0.000 1.074 225 L CA 1.754 56.597 54.840 0.005 0.000 0.745 225 L CB -0.788 41.274 42.059 0.004 0.000 0.898 225 L HN 0.494 nan 8.230 nan 0.000 0.433 226 S N -0.589 115.114 115.700 0.005 0.000 2.406 226 S HA -0.199 4.271 4.470 -0.000 0.000 0.228 226 S C 1.919 176.522 174.600 0.004 0.000 1.020 226 S CA 1.004 59.204 58.200 0.001 0.000 0.965 226 S CB -0.364 62.834 63.200 -0.003 0.000 0.798 226 S HN 0.273 nan 8.310 nan 0.000 0.488 227 M N 3.032 122.638 119.600 0.010 0.000 2.175 227 M HA 0.212 4.691 4.480 -0.000 0.000 0.264 227 M C 2.038 178.347 176.300 0.015 0.000 1.063 227 M CA 1.514 56.824 55.300 0.016 0.000 1.119 227 M CB -1.296 31.316 32.600 0.020 0.000 1.377 227 M HN 0.351 nan 8.290 nan 0.000 0.415 228 G N -0.760 108.048 108.800 0.013 0.000 2.418 228 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.217 228 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.217 228 G C 1.388 176.297 174.900 0.015 0.000 1.158 228 G CA 1.137 46.245 45.100 0.014 0.000 0.771 228 G HN 0.535 nan 8.290 nan 0.000 0.545 229 Q N 0.973 120.780 119.800 0.010 0.000 2.084 229 Q HA 0.131 4.471 4.340 -0.000 0.000 0.202 229 Q C 2.628 178.637 176.000 0.015 0.000 0.978 229 Q CA 2.020 57.828 55.803 0.009 0.000 0.844 229 Q CB -0.719 28.020 28.738 0.001 0.000 0.898 229 Q HN 0.345 nan 8.270 nan 0.000 0.426 230 A N 0.454 123.282 122.820 0.014 0.000 1.877 230 A HA -0.045 4.275 4.320 -0.000 0.000 0.216 230 A C 2.326 179.940 177.584 0.051 0.000 1.186 230 A CA 2.052 54.102 52.037 0.021 0.000 0.620 230 A CB -1.269 17.735 19.000 0.007 0.000 0.822 230 A HN 0.550 nan 8.150 nan 0.000 0.443 231 A N -0.283 122.565 122.820 0.046 0.000 1.933 231 A HA 0.181 4.501 4.320 -0.000 0.000 0.218 231 A C 2.478 180.120 177.584 0.096 0.000 1.175 231 A CA 2.029 54.114 52.037 0.080 0.000 0.628 231 A CB -0.927 18.104 19.000 0.051 0.000 0.814 231 A HN 1.042 nan 8.150 nan 0.000 0.444 232 A N -0.162 122.689 122.820 0.051 0.000 1.898 232 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 232 A C 2.229 179.824 177.584 0.018 0.000 1.181 232 A CA 1.663 53.718 52.037 0.029 0.000 0.620 232 A CB -0.500 18.509 19.000 0.014 0.000 0.819 232 A HN 0.587 nan 8.150 nan 0.000 0.442 233 R N -1.567 118.951 120.500 0.031 0.000 2.080 233 R HA -0.187 4.153 4.340 -0.000 0.000 0.236 233 R C 1.979 178.285 176.300 0.010 0.000 1.137 233 R CA 2.078 58.189 56.100 0.019 0.000 0.943 233 R CB -0.560 29.760 30.300 0.033 0.000 0.846 233 R HN 0.442 nan 8.270 nan 0.000 0.431 234 F N 0.906 120.815 119.950 -0.067 0.000 2.134 234 F HA -0.012 4.515 4.527 0.000 0.000 0.299 234 F C 2.043 177.769 175.800 -0.124 0.000 1.097 234 F CA 1.977 59.916 58.000 -0.102 0.000 1.264 234 F CB -0.808 38.127 39.000 -0.109 0.000 1.001 234 F HN 0.160 nan 8.300 nan 0.000 0.479 235 G N 0.431 109.160 108.800 -0.118 0.000 2.402 235 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.216 235 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.216 235 G C 1.765 176.535 174.900 -0.216 0.000 1.162 235 G CA 1.002 45.997 45.100 -0.175 0.000 0.777 235 G HN 0.428 nan 8.290 nan 0.000 0.539 236 L N 0.677 121.812 121.223 -0.147 0.000 2.093 236 L HA -0.046 4.294 4.340 -0.000 0.000 0.208 236 L C 3.144 179.912 176.870 -0.171 0.000 1.085 236 L CA 0.985 55.751 54.840 -0.125 0.000 0.755 236 L CB -0.315 41.699 42.059 -0.075 0.000 0.904 236 L HN 0.156 nan 8.230 nan 0.000 0.435 237 S N 0.058 115.617 115.700 -0.234 0.000 2.368 237 S HA -0.153 4.317 4.470 -0.000 0.000 0.224 237 S C 1.847 176.252 174.600 -0.326 0.000 1.029 237 S CA 1.168 59.217 58.200 -0.251 0.000 0.988 237 S CB -0.268 62.765 63.200 -0.279 0.000 0.838 237 S HN 0.251 nan 8.310 nan 0.000 0.462 238 L N 1.730 122.641 121.223 -0.521 0.000 2.046 238 L HA -0.011 4.329 4.340 -0.000 0.000 0.208 238 L C 2.148 178.867 176.870 -0.252 0.000 1.077 238 L CA 1.555 56.109 54.840 -0.478 0.000 0.747 238 L CB -0.696 40.940 42.059 -0.706 0.000 0.896 238 L HN 0.117 nan 8.230 nan 0.000 0.432 239 V N -0.223 119.568 119.914 -0.204 0.000 2.358 239 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 239 V C 2.732 178.770 176.094 -0.093 0.000 1.047 239 V CA 1.958 64.188 62.300 -0.116 0.000 1.035 239 V CB -0.569 31.200 31.823 -0.090 0.000 0.658 239 V HN 0.452 nan 8.190 nan 0.000 0.452 240 R N 0.052 120.491 120.500 -0.102 0.000 2.091 240 R HA -0.152 4.188 4.340 -0.000 0.000 0.238 240 R C 2.387 178.648 176.300 -0.066 0.000 1.136 240 R CA 1.613 57.669 56.100 -0.073 0.000 0.959 240 R CB -0.577 29.680 30.300 -0.072 0.000 0.856 240 R HN 0.546 nan 8.270 nan 0.000 0.437 241 A N 0.845 123.613 122.820 -0.086 0.000 1.897 241 A HA -0.072 4.248 4.320 -0.000 0.000 0.215 241 A C 2.112 179.670 177.584 -0.043 0.000 1.181 241 A CA 0.968 52.968 52.037 -0.062 0.000 0.620 241 A CB -0.424 18.530 19.000 -0.076 0.000 0.821 241 A HN 0.181 nan 8.150 nan 0.000 0.443 242 L N -0.731 120.461 121.223 -0.052 0.000 2.191 242 L HA -0.193 4.147 4.340 -0.000 0.000 0.212 242 L C 2.460 179.317 176.870 -0.021 0.000 1.103 242 L CA 1.061 55.885 54.840 -0.028 0.000 0.769 242 L CB -0.406 41.636 42.059 -0.029 0.000 0.908 242 L HN 0.495 nan 8.230 nan 0.000 0.438 243 Q N -0.496 119.287 119.800 -0.028 0.000 2.444 243 Q HA 0.062 4.402 4.340 -0.000 0.000 0.206 243 Q C 1.361 177.351 176.000 -0.016 0.000 0.948 243 Q CA 0.606 56.397 55.803 -0.020 0.000 0.946 243 Q CB 0.538 29.262 28.738 -0.023 0.000 1.027 243 Q HN 0.614 nan 8.270 nan 0.000 0.513 244 G N 1.426 110.216 108.800 -0.017 0.000 2.192 244 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.193 244 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.193 244 G C -0.131 174.762 174.900 -0.013 0.000 0.999 244 G CA -0.129 44.964 45.100 -0.012 0.000 0.659 244 G HN 0.339 nan 8.290 nan 0.000 0.503 245 E N 1.007 121.196 120.200 -0.019 0.000 2.384 245 E HA 0.360 4.710 4.350 -0.000 0.000 0.266 245 E C 0.319 176.910 176.600 -0.015 0.000 1.012 245 E CA -0.015 56.374 56.400 -0.019 0.000 0.901 245 E CB 0.336 30.020 29.700 -0.026 0.000 0.967 245 E HN 0.359 nan 8.360 nan 0.000 0.435 246 Q N 1.900 121.694 119.800 -0.009 0.000 2.215 246 Q HA 0.370 4.709 4.340 -0.000 0.000 0.256 246 Q C 0.568 176.566 176.000 -0.003 0.000 0.972 246 Q CA -0.089 55.712 55.803 -0.004 0.000 0.889 246 Q CB 1.771 30.509 28.738 -0.000 0.000 1.281 246 Q HN 0.920 nan 8.270 nan 0.000 0.456 247 G N 0.060 108.862 108.800 0.002 0.000 2.143 247 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.249 247 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.249 247 G C -0.043 174.859 174.900 0.004 0.000 0.981 247 G CA 0.159 45.263 45.100 0.006 0.000 0.665 247 G HN 0.366 nan 8.290 nan 0.000 0.528 248 V N 0.896 120.808 119.914 -0.005 0.000 2.427 248 V HA 0.513 4.633 4.120 -0.000 0.000 0.268 248 V C 0.537 176.631 176.094 -0.000 0.000 1.046 248 V CA -0.388 61.903 62.300 -0.016 0.000 0.970 248 V CB 1.496 33.292 31.823 -0.045 0.000 1.001 248 V HN 0.257 nan 8.190 nan 0.000 0.476 249 V N 5.284 125.205 119.914 0.012 0.000 2.531 249 V HA 0.603 4.723 4.120 -0.000 0.000 0.301 249 V C -0.308 175.818 176.094 0.053 0.000 1.034 249 V CA -0.527 61.798 62.300 0.043 0.000 0.865 249 V CB 1.984 33.836 31.823 0.048 0.000 0.995 249 V HN 0.843 nan 8.190 nan 0.000 0.424 250 E N 1.794 122.051 120.200 0.096 0.000 2.340 250 E HA 0.398 4.748 4.350 -0.000 0.000 0.273 250 E C -1.319 175.393 176.600 0.186 0.000 0.891 250 E CA -0.480 56.006 56.400 0.144 0.000 0.757 250 E CB 2.294 32.119 29.700 0.208 0.000 1.231 250 E HN 0.626 nan 8.360 nan 0.000 0.439 251 C N 1.854 121.244 119.300 0.150 0.000 2.585 251 C HA 0.754 5.214 4.460 -0.000 0.000 0.406 251 C C 0.531 175.601 174.990 0.134 0.000 1.312 251 C CA -0.018 59.080 59.018 0.135 0.000 1.924 251 C CB -0.746 27.041 27.740 0.078 0.000 2.578 251 C HN 0.668 nan 8.230 nan 0.000 0.580 252 A N 2.517 125.437 122.820 0.167 0.000 2.609 252 A HA 0.634 4.954 4.320 -0.000 0.000 0.291 252 A C -1.631 176.071 177.584 0.197 0.000 1.096 252 A CA -0.497 51.614 52.037 0.124 0.000 0.684 252 A CB 0.601 19.720 19.000 0.199 0.000 1.282 252 A HN 0.734 nan 8.150 nan 0.000 0.412 253 Y N 1.721 122.026 120.300 0.008 0.000 2.452 253 Y HA 0.486 5.036 4.550 -0.000 0.000 0.348 253 Y C 0.005 175.989 175.900 0.139 0.000 0.985 253 Y CA 0.121 58.249 58.100 0.046 0.000 1.214 253 Y CB 0.654 39.097 38.460 -0.029 0.000 1.136 253 Y HN 0.910 nan 8.280 nan 0.000 0.523 254 V N 2.392 122.295 119.914 -0.018 0.000 3.130 254 V HA 0.500 4.620 4.120 -0.000 0.000 0.310 254 V C -0.659 175.416 176.094 -0.032 0.000 1.158 254 V CA -1.499 60.802 62.300 0.002 0.000 1.029 254 V CB 1.836 33.624 31.823 -0.058 0.000 1.057 254 V HN 0.663 nan 8.190 nan 0.000 0.436 255 E N 0.906 121.073 120.200 -0.056 0.000 2.265 255 E HA 0.537 4.887 4.350 -0.000 0.000 0.272 255 E C 0.334 176.796 176.600 -0.231 0.000 1.067 255 E CA 0.671 56.810 56.400 -0.435 0.000 0.900 255 E CB 0.591 29.997 29.700 -0.489 0.000 1.017 255 E HN 1.072 nan 8.360 nan 0.000 0.431 256 G N 3.229 111.910 108.800 -0.198 0.000 3.302 256 G HA2 0.015 3.975 3.960 -0.000 0.000 0.170 256 G HA3 0.015 3.975 3.960 -0.000 0.000 0.170 256 G C 0.098 174.925 174.900 -0.122 0.000 1.119 256 G CA 0.198 45.234 45.100 -0.108 0.000 0.826 256 G HN 0.669 nan 8.290 nan 0.000 0.646 257 D N -1.013 119.328 120.400 -0.098 0.000 2.317 257 D HA 0.192 4.832 4.640 -0.000 0.000 0.211 257 D C 1.717 177.932 176.300 -0.142 0.000 0.966 257 D CA 1.118 55.050 54.000 -0.114 0.000 0.876 257 D CB -0.408 40.328 40.800 -0.106 0.000 0.927 257 D HN 1.323 nan 8.370 nan 0.000 0.519 258 G N 0.317 109.026 108.800 -0.152 0.000 2.153 258 G HA2 -0.420 3.540 3.960 -0.000 0.000 0.252 258 G HA3 -0.420 3.540 3.960 -0.000 0.000 0.252 258 G C 0.922 175.692 174.900 -0.218 0.000 0.994 258 G CA 0.557 45.564 45.100 -0.156 0.000 0.698 258 G HN 0.436 nan 8.290 nan 0.000 0.521 259 Q N -1.822 117.782 119.800 -0.328 0.000 2.181 259 Q HA -0.127 4.213 4.340 -0.000 0.000 0.205 259 Q C 1.861 177.410 176.000 -0.752 0.000 0.980 259 Q CA 1.988 57.459 55.803 -0.553 0.000 0.862 259 Q CB -0.059 28.213 28.738 -0.777 0.000 0.905 259 Q HN 0.801 nan 8.270 nan 0.000 0.429 260 Y N -2.069 118.053 120.300 -0.297 0.000 2.576 260 Y HA 0.421 4.971 4.550 -0.000 0.000 0.282 260 Y C 0.540 176.382 175.900 -0.096 0.000 1.139 260 Y CA 0.215 58.151 58.100 -0.273 0.000 1.265 260 Y CB 0.605 38.679 38.460 -0.644 0.000 1.376 260 Y HN -0.037 nan 8.280 nan 0.000 0.511 261 A N -0.600 122.278 122.820 0.096 0.000 2.588 261 A HA 0.496 4.816 4.320 -0.000 0.000 0.290 261 A C 0.658 178.283 177.584 0.069 0.000 1.136 261 A CA -0.553 51.572 52.037 0.147 0.000 0.681 261 A CB 0.928 20.112 19.000 0.305 0.000 1.282 261 A HN 0.095 nan 8.150 nan 0.000 0.421 262 R N -0.728 119.795 120.500 0.038 0.000 2.083 262 R HA -0.037 4.303 4.340 -0.000 0.000 0.237 262 R C -0.574 175.506 176.300 -0.367 0.000 1.137 262 R CA 1.615 57.617 56.100 -0.163 0.000 0.951 262 R CB -0.214 29.984 30.300 -0.170 0.000 0.851 262 R HN 0.567 nan 8.270 nan 0.000 0.434 263 F N -0.761 119.155 119.950 -0.055 0.000 2.480 263 F HA 0.468 4.995 4.527 -0.000 0.000 0.329 263 F C -0.537 175.159 175.800 -0.174 0.000 1.091 263 F CA -0.784 57.022 58.000 -0.323 0.000 0.972 263 F CB 1.692 40.268 39.000 -0.706 0.000 1.150 263 F HN -0.118 nan 8.300 nan 0.000 0.467 264 F N 1.084 120.893 119.950 -0.235 0.000 2.672 264 F HA 0.362 4.889 4.527 -0.000 0.000 0.311 264 F C -0.822 175.058 175.800 0.132 0.000 1.113 264 F CA -0.627 57.420 58.000 0.079 0.000 0.996 264 F CB 1.570 40.645 39.000 0.126 0.000 1.286 264 F HN 0.305 nan 8.300 nan 0.000 0.441 265 S N 4.630 120.270 115.700 -0.101 0.000 2.489 265 S HA 0.619 5.089 4.470 -0.000 0.000 0.277 265 S C -0.867 173.751 174.600 0.030 0.000 1.230 265 S CA -0.206 58.006 58.200 0.020 0.000 1.053 265 S CB 0.481 63.684 63.200 0.006 0.000 0.955 265 S HN 0.724 nan 8.310 nan 0.000 0.488 266 Q N 3.396 123.303 119.800 0.179 0.000 2.648 266 Q HA 0.600 4.940 4.340 -0.000 0.000 0.300 266 Q C -3.196 172.906 176.000 0.170 0.000 0.954 266 Q CA -2.554 53.380 55.803 0.218 0.000 0.757 266 Q CB 0.911 29.842 28.738 0.321 0.000 1.482 266 Q HN 0.281 nan 8.270 nan 0.000 0.437 267 P HA 0.190 nan 4.420 nan 0.000 0.271 267 P C -1.061 176.324 177.300 0.142 0.000 1.216 267 P CA 0.181 63.360 63.100 0.132 0.000 0.771 267 P CB 0.365 32.130 31.700 0.108 0.000 0.864 268 L N 3.014 124.330 121.223 0.155 0.000 2.381 268 L HA 0.438 4.778 4.340 -0.000 0.000 0.274 268 L C -0.259 176.689 176.870 0.131 0.000 0.988 268 L CA -1.187 53.752 54.840 0.165 0.000 0.824 268 L CB 1.836 44.049 42.059 0.257 0.000 1.263 268 L HN 0.197 nan 8.230 nan 0.000 0.410 269 L N 4.402 125.686 121.223 0.102 0.000 2.319 269 L HA 0.437 4.777 4.340 -0.000 0.000 0.280 269 L C -0.604 176.317 176.870 0.084 0.000 1.099 269 L CA 0.360 55.244 54.840 0.073 0.000 0.828 269 L CB 0.575 42.667 42.059 0.054 0.000 1.150 269 L HN 0.426 nan 8.230 nan 0.000 0.442 270 L N 5.182 126.441 121.223 0.059 0.000 2.360 270 L HA 0.835 5.175 4.340 -0.000 0.000 0.271 270 L C 0.662 177.550 176.870 0.030 0.000 1.057 270 L CA -0.287 54.587 54.840 0.056 0.000 0.803 270 L CB 1.409 43.455 42.059 -0.022 0.000 1.207 270 L HN 0.806 nan 8.230 nan 0.000 0.445 271 G N 0.432 109.256 108.800 0.039 0.000 3.058 271 G HA2 0.297 4.257 3.960 -0.000 0.000 0.282 271 G HA3 0.297 4.257 3.960 -0.000 0.000 0.282 271 G C -0.082 174.830 174.900 0.020 0.000 1.248 271 G CA -0.475 44.638 45.100 0.022 0.000 0.822 271 G HN 0.531 nan 8.290 nan 0.000 0.579 272 K N 0.051 120.461 120.400 0.015 0.000 2.365 272 K HA 0.032 4.352 4.320 -0.000 0.000 0.199 272 K C 0.529 177.144 176.600 0.025 0.000 1.045 272 K CA 0.718 57.013 56.287 0.013 0.000 0.962 272 K CB 0.122 32.627 32.500 0.007 0.000 0.759 272 K HN 0.221 nan 8.250 nan 0.000 0.469 273 N N 0.012 118.733 118.700 0.036 0.000 2.282 273 N HA 0.107 4.847 4.740 -0.000 0.000 0.240 273 N C 0.411 175.969 175.510 0.079 0.000 1.182 273 N CA 0.571 53.646 53.050 0.042 0.000 0.874 273 N CB 1.588 40.088 38.487 0.021 0.000 1.126 273 N HN 0.265 nan 8.380 nan 0.000 0.516 274 G N 0.310 109.184 108.800 0.123 0.000 2.578 274 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.232 274 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.232 274 G C -0.594 174.459 174.900 0.254 0.000 1.176 274 G CA -0.397 44.866 45.100 0.271 0.000 0.968 274 G HN 0.038 nan 8.290 nan 0.000 0.583 275 V N 1.958 122.028 119.914 0.259 0.000 2.557 275 V HA 0.301 4.421 4.120 -0.000 0.000 0.301 275 V C 1.558 177.706 176.094 0.090 0.000 1.026 275 V CA 2.008 64.416 62.300 0.180 0.000 1.137 275 V CB 1.193 33.063 31.823 0.080 0.000 0.917 275 V HN 0.863 nan 8.190 nan 0.000 0.484 276 E N 3.198 123.447 120.200 0.082 0.000 2.162 276 E HA 0.091 4.441 4.350 -0.000 0.000 0.193 276 E C 0.458 177.081 176.600 0.038 0.000 0.953 276 E CA 0.287 56.716 56.400 0.047 0.000 0.849 276 E CB 0.570 30.294 29.700 0.040 0.000 0.810 276 E HN 0.747 nan 8.360 nan 0.000 0.470 277 E N -0.279 119.952 120.200 0.052 0.000 2.304 277 E HA 0.273 4.623 4.350 -0.000 0.000 0.277 277 E C -1.633 175.004 176.600 0.061 0.000 0.898 277 E CA -0.425 56.001 56.400 0.044 0.000 0.764 277 E CB 1.157 30.880 29.700 0.038 0.000 1.216 277 E HN -0.016 nan 8.360 nan 0.000 0.419 278 R N 3.455 123.985 120.500 0.050 0.000 2.242 278 R HA 0.288 4.628 4.340 -0.000 0.000 0.334 278 R C -0.113 176.228 176.300 0.069 0.000 1.071 278 R CA -0.231 55.909 56.100 0.068 0.000 0.922 278 R CB 0.638 30.968 30.300 0.049 0.000 1.023 278 R HN 0.263 nan 8.270 nan 0.000 0.458 279 K N 1.147 121.598 120.400 0.086 0.000 2.154 279 K HA 0.091 4.411 4.320 -0.000 0.000 0.264 279 K C 0.431 177.085 176.600 0.090 0.000 1.008 279 K CA -0.250 56.084 56.287 0.079 0.000 0.937 279 K CB 1.293 33.840 32.500 0.080 0.000 1.002 279 K HN 0.355 nan 8.250 nan 0.000 0.469 280 S N 1.450 117.196 115.700 0.077 0.000 2.563 280 S HA -0.012 4.458 4.470 -0.000 0.000 0.284 280 S C 1.415 176.082 174.600 0.111 0.000 1.331 280 S CA -0.457 57.794 58.200 0.086 0.000 1.047 280 S CB 0.169 63.410 63.200 0.068 0.000 0.859 280 S HN 0.579 nan 8.310 nan 0.000 0.514 281 I N 1.810 122.462 120.570 0.136 0.000 3.111 281 I HA 0.345 4.515 4.170 -0.000 0.000 0.272 281 I C 1.155 177.338 176.117 0.110 0.000 1.268 281 I CA 0.321 61.708 61.300 0.146 0.000 1.467 281 I CB -1.368 36.744 38.000 0.187 0.000 1.087 281 I HN 0.851 nan 8.210 nan 0.000 0.467 282 G N 1.189 110.046 108.800 0.095 0.000 2.632 282 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.224 282 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.224 282 G C -0.240 174.706 174.900 0.077 0.000 1.341 282 G CA -0.201 44.946 45.100 0.078 0.000 0.880 282 G HN 0.310 nan 8.290 nan 0.000 0.566 283 T N 0.904 115.499 114.554 0.069 0.000 2.817 283 T HA 0.549 4.899 4.350 -0.000 0.000 0.293 283 T C 0.084 174.827 174.700 0.072 0.000 0.964 283 T CA -0.025 62.114 62.100 0.066 0.000 1.085 283 T CB 1.110 70.012 68.868 0.058 0.000 0.921 283 T HN 0.556 nan 8.240 nan 0.000 0.502 284 L N 3.198 124.464 121.223 0.071 0.000 2.325 284 L HA 0.475 4.815 4.340 -0.000 0.000 0.278 284 L C 0.847 177.766 176.870 0.082 0.000 1.023 284 L CA -0.360 54.525 54.840 0.075 0.000 0.811 284 L CB 1.687 43.782 42.059 0.060 0.000 1.249 284 L HN 0.811 nan 8.230 nan 0.000 0.431 285 S N 1.333 117.095 115.700 0.104 0.000 2.600 285 S HA 0.371 4.841 4.470 -0.000 0.000 0.265 285 S C 1.364 176.034 174.600 0.117 0.000 1.325 285 S CA -0.027 58.243 58.200 0.117 0.000 1.002 285 S CB 0.799 64.088 63.200 0.148 0.000 0.921 285 S HN 0.758 nan 8.310 nan 0.000 0.554 286 A N 1.228 124.116 122.820 0.112 0.000 1.948 286 A HA -0.069 4.250 4.320 -0.000 0.000 0.220 286 A C 1.823 179.475 177.584 0.114 0.000 1.177 286 A CA 1.884 53.980 52.037 0.098 0.000 0.636 286 A CB -1.193 17.860 19.000 0.087 0.000 0.815 286 A HN 1.015 nan 8.150 nan 0.000 0.449 287 F N 0.795 120.757 119.950 0.020 0.000 2.146 287 F HA -0.113 4.414 4.527 -0.000 0.000 0.298 287 F C 2.111 177.916 175.800 0.008 0.000 1.096 287 F CA 2.090 60.098 58.000 0.013 0.000 1.275 287 F CB -0.226 38.781 39.000 0.012 0.000 1.008 287 F HN 0.355 nan 8.300 nan 0.000 0.480 288 E N -0.328 119.975 120.200 0.172 0.000 2.072 288 E HA -0.271 4.079 4.350 -0.000 0.000 0.191 288 E C 2.052 178.621 176.600 -0.052 0.000 0.985 288 E CA 1.221 57.652 56.400 0.052 0.000 0.801 288 E CB -0.275 29.505 29.700 0.134 0.000 0.750 288 E HN 0.382 nan 8.360 nan 0.000 0.452 289 Q N 1.217 121.006 119.800 -0.019 0.000 2.119 289 Q HA -0.188 4.152 4.340 -0.000 0.000 0.201 289 Q C 1.698 177.655 176.000 -0.071 0.000 0.972 289 Q CA 1.779 57.563 55.803 -0.031 0.000 0.847 289 Q CB -0.206 28.538 28.738 0.010 0.000 0.903 289 Q HN 0.143 nan 8.270 nan 0.000 0.433 290 N N -0.658 117.974 118.700 -0.113 0.000 2.188 290 N HA -0.105 4.635 4.740 -0.000 0.000 0.184 290 N C 1.431 176.820 175.510 -0.202 0.000 1.018 290 N CA 1.529 54.490 53.050 -0.148 0.000 0.858 290 N CB -0.347 38.034 38.487 -0.176 0.000 0.989 290 N HN 0.346 nan 8.380 nan 0.000 0.426 291 A N 0.250 122.880 122.820 -0.317 0.000 1.902 291 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 291 A C 2.090 179.592 177.584 -0.137 0.000 1.181 291 A CA 1.186 53.052 52.037 -0.285 0.000 0.623 291 A CB -0.877 17.895 19.000 -0.379 0.000 0.818 291 A HN 0.400 nan 8.150 nan 0.000 0.443 292 L N 0.301 121.459 121.223 -0.108 0.000 1.994 292 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 292 L C 2.157 179.008 176.870 -0.033 0.000 1.071 292 L CA 2.560 57.360 54.840 -0.066 0.000 0.745 292 L CB -0.902 41.081 42.059 -0.126 0.000 0.892 292 L HN 0.533 nan 8.230 nan 0.000 0.431 293 E N -0.661 119.518 120.200 -0.035 0.000 2.110 293 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 293 E C 2.011 178.611 176.600 0.000 0.000 0.988 293 E CA 0.938 57.341 56.400 0.005 0.000 0.804 293 E CB -0.506 29.194 29.700 0.000 0.000 0.745 293 E HN 0.696 nan 8.360 nan 0.000 0.458 294 G N 1.472 110.252 108.800 -0.034 0.000 2.471 294 G HA2 -0.201 3.758 3.960 -0.000 0.000 0.219 294 G HA3 -0.201 3.758 3.960 -0.000 0.000 0.219 294 G C 1.564 176.456 174.900 -0.013 0.000 1.125 294 G CA 0.960 46.041 45.100 -0.032 0.000 0.775 294 G HN 0.248 nan 8.290 nan 0.000 0.548 295 M N -0.849 118.750 119.600 -0.002 0.000 2.371 295 M HA 0.477 4.957 4.480 -0.000 0.000 0.246 295 M C 1.604 177.938 176.300 0.057 0.000 1.103 295 M CA 0.703 56.013 55.300 0.016 0.000 1.010 295 M CB -0.029 32.572 32.600 0.002 0.000 1.457 295 M HN -0.032 nan 8.290 nan 0.000 0.486 296 L N 0.408 121.678 121.223 0.078 0.000 2.093 296 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 296 L C 2.041 178.970 176.870 0.098 0.000 1.085 296 L CA 1.650 56.563 54.840 0.122 0.000 0.755 296 L CB -0.702 41.440 42.059 0.138 0.000 0.904 296 L HN 0.408 nan 8.230 nan 0.000 0.435 297 D N -0.752 119.686 120.400 0.063 0.000 2.117 297 D HA -0.225 4.415 4.640 -0.000 0.000 0.197 297 D C 2.133 178.461 176.300 0.047 0.000 0.987 297 D CA 1.661 55.691 54.000 0.050 0.000 0.829 297 D CB 0.162 40.981 40.800 0.031 0.000 0.961 297 D HN 0.020 nan 8.370 nan 0.000 0.460 298 T N -0.974 113.602 114.554 0.037 0.000 2.777 298 T HA -0.111 4.239 4.350 -0.000 0.000 0.266 298 T C 1.797 176.525 174.700 0.046 0.000 1.040 298 T CA 1.008 63.122 62.100 0.025 0.000 1.141 298 T CB -0.399 68.470 68.868 0.002 0.000 0.868 298 T HN 0.109 nan 8.240 nan 0.000 0.444 299 L N 1.076 122.347 121.223 0.081 0.000 2.046 299 L HA 0.043 4.383 4.340 -0.000 0.000 0.208 299 L C 2.338 179.299 176.870 0.152 0.000 1.077 299 L CA 1.914 56.831 54.840 0.128 0.000 0.747 299 L CB -0.483 41.692 42.059 0.193 0.000 0.896 299 L HN 0.155 nan 8.230 nan 0.000 0.432 300 K N -0.627 119.856 120.400 0.138 0.000 2.097 300 K HA -0.188 4.132 4.320 -0.000 0.000 0.206 300 K C 2.120 178.779 176.600 0.098 0.000 1.049 300 K CA 1.510 57.875 56.287 0.130 0.000 0.933 300 K CB -0.174 32.388 32.500 0.102 0.000 0.717 300 K HN 0.307 nan 8.250 nan 0.000 0.442 301 K N 0.813 121.252 120.400 0.065 0.000 2.057 301 K HA -0.154 4.166 4.320 -0.000 0.000 0.207 301 K C 1.622 178.239 176.600 0.028 0.000 1.049 301 K CA 1.540 57.849 56.287 0.036 0.000 0.931 301 K CB -0.071 32.435 32.500 0.011 0.000 0.714 301 K HN 0.136 nan 8.250 nan 0.000 0.440 302 D N 0.873 121.292 120.400 0.031 0.000 2.144 302 D HA -0.130 4.510 4.640 -0.000 0.000 0.199 302 D C 1.875 178.210 176.300 0.059 0.000 0.984 302 D CA 1.019 55.027 54.000 0.013 0.000 0.834 302 D CB -0.142 40.669 40.800 0.018 0.000 0.955 302 D HN 0.195 nan 8.370 nan 0.000 0.465 303 I N 0.985 121.629 120.570 0.123 0.000 2.252 303 I HA -0.204 3.966 4.170 -0.000 0.000 0.245 303 I C 2.440 178.639 176.117 0.137 0.000 1.102 303 I CA 0.926 62.325 61.300 0.166 0.000 1.385 303 I CB -0.153 38.022 38.000 0.291 0.000 1.064 303 I HN -0.087 nan 8.210 nan 0.000 0.414 304 A N 0.590 123.479 122.820 0.115 0.000 1.972 304 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 304 A C 2.239 179.877 177.584 0.090 0.000 1.169 304 A CA 1.304 53.400 52.037 0.097 0.000 0.635 304 A CB -0.728 18.317 19.000 0.073 0.000 0.810 304 A HN 0.399 nan 8.150 nan 0.000 0.446 305 L N 0.125 121.388 121.223 0.067 0.000 2.042 305 L HA -0.078 4.262 4.340 -0.000 0.000 0.210 305 L C 2.284 179.261 176.870 0.178 0.000 1.076 305 L CA 2.414 57.296 54.840 0.071 0.000 0.749 305 L CB -0.922 41.106 42.059 -0.051 0.000 0.893 305 L HN 0.276 nan 8.230 nan 0.000 0.432 306 G N -1.469 107.422 108.800 0.152 0.000 2.403 306 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.216 306 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.216 306 G C 1.406 176.412 174.900 0.177 0.000 1.154 306 G CA 0.603 45.804 45.100 0.169 0.000 0.784 306 G HN 0.525 nan 8.290 nan 0.000 0.538 307 E N 0.504 120.787 120.200 0.139 0.000 2.077 307 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 307 E C 2.356 179.032 176.600 0.125 0.000 0.989 307 E CA 1.078 57.552 56.400 0.123 0.000 0.800 307 E CB -0.081 29.687 29.700 0.114 0.000 0.746 307 E HN 0.535 nan 8.360 nan 0.000 0.452 308 E N 0.086 120.369 120.200 0.138 0.000 2.150 308 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 308 E C 1.721 178.408 176.600 0.145 0.000 0.985 308 E CA 0.522 56.992 56.400 0.117 0.000 0.814 308 E CB -0.120 29.643 29.700 0.106 0.000 0.752 308 E HN 0.183 nan 8.360 nan 0.000 0.466 309 F N 0.773 120.769 119.950 0.077 0.000 2.126 309 F HA -0.226 4.301 4.527 -0.000 0.000 0.299 309 F C 1.933 177.755 175.800 0.037 0.000 1.096 309 F CA 1.143 59.192 58.000 0.081 0.000 1.255 309 F CB 0.009 39.077 39.000 0.113 0.000 0.997 309 F HN -0.177 nan 8.300 nan 0.000 0.479 310 V N -0.085 119.923 119.914 0.156 0.000 2.446 310 V HA -0.117 4.003 4.120 -0.000 0.000 0.244 310 V C 0.826 176.909 176.094 -0.017 0.000 1.039 310 V CA 1.056 63.384 62.300 0.047 0.000 1.045 310 V CB -0.647 31.234 31.823 0.096 0.000 0.681 310 V HN 0.205 nan 8.190 nan 0.000 0.459 311 N N 0.000 118.706 118.700 0.009 0.000 1.763 311 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 311 N CA 0.000 53.049 53.050 -0.001 0.000 0.885 311 N CB 0.000 38.498 38.487 0.018 0.000 1.341 311 N HN 0.000 nan 8.380 nan 0.000 0.667