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 2pwz_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKVAVLGAAG GIGQALALLL KTQLPSGSEL SLYDIAPVTP GVAVDLSHIP DATA SEQUENCE TAVKIKGFSG EDATPALEGA DVVLISAGVA RXXXXDRSDL 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 NK 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 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.009 0.000 1.302 2 K N 2.709 123.115 120.400 0.010 0.000 2.292 2 K HA 0.871 5.191 4.320 0.000 0.000 0.257 2 K C -1.816 174.797 176.600 0.020 0.000 0.940 2 K CA -0.631 55.668 56.287 0.019 0.000 0.811 2 K CB 1.488 34.002 32.500 0.024 0.000 1.120 2 K HN 0.562 nan 8.250 nan 0.000 0.428 3 V N 2.932 122.862 119.914 0.027 0.000 2.417 3 V HA 0.588 4.708 4.120 0.000 0.000 0.291 3 V C -0.355 175.769 176.094 0.050 0.000 1.024 3 V CA -0.960 61.359 62.300 0.031 0.000 0.861 3 V CB 1.305 33.140 31.823 0.021 0.000 0.985 3 V HN 0.925 nan 8.190 nan 0.000 0.436 4 A N 4.505 127.358 122.820 0.055 0.000 2.292 4 A HA 0.808 5.128 4.320 0.000 0.000 0.319 4 A C -0.632 177.001 177.584 0.083 0.000 1.206 4 A CA -0.497 51.584 52.037 0.074 0.000 0.835 4 A CB 1.238 20.271 19.000 0.055 0.000 1.164 4 A HN 0.702 nan 8.150 nan 0.000 0.505 5 V N 4.387 124.363 119.914 0.102 0.000 2.334 5 V HA 0.290 4.410 4.120 0.000 0.000 0.281 5 V C -0.317 175.859 176.094 0.136 0.000 1.016 5 V CA -0.165 62.194 62.300 0.098 0.000 0.832 5 V CB 0.832 32.701 31.823 0.076 0.000 0.999 5 V HN 0.736 nan 8.190 nan 0.000 0.439 6 L N 4.539 125.846 121.223 0.140 0.000 2.264 6 L HA 0.714 5.054 4.340 0.000 0.000 0.289 6 L C 1.122 178.070 176.870 0.129 0.000 1.044 6 L CA -0.065 54.898 54.840 0.205 0.000 0.807 6 L CB 1.167 43.339 42.059 0.188 0.000 1.192 6 L HN 0.897 nan 8.230 nan 0.000 0.425 7 G N 2.158 111.013 108.800 0.091 0.000 2.141 7 G HA2 -0.225 3.735 3.960 0.000 0.000 0.195 7 G HA3 -0.225 3.735 3.960 0.000 0.000 0.195 7 G C 0.800 175.704 174.900 0.007 0.000 1.012 7 G CA 0.128 45.242 45.100 0.024 0.000 0.696 7 G HN 0.813 nan 8.290 nan 0.000 0.508 8 A N -0.368 122.457 122.820 0.008 0.000 2.070 8 A HA 0.453 4.773 4.320 0.000 0.000 0.220 8 A C 2.546 180.118 177.584 -0.019 0.000 1.159 8 A CA 2.174 54.215 52.037 0.006 0.000 0.656 8 A CB -0.303 18.712 19.000 0.025 0.000 0.800 8 A HN 1.802 nan 8.150 nan 0.000 0.453 9 A N -0.478 122.316 122.820 -0.043 0.000 2.178 9 A HA 0.466 4.786 4.320 0.000 0.000 0.211 9 A C 1.466 179.030 177.584 -0.033 0.000 1.157 9 A CA 0.700 52.710 52.037 -0.046 0.000 0.780 9 A CB -0.730 18.230 19.000 -0.067 0.000 0.828 9 A HN 0.651 nan 8.150 nan 0.000 0.476 10 G N -1.580 107.205 108.800 -0.026 0.000 2.651 10 G HA2 0.375 4.335 3.960 0.000 0.000 0.260 10 G HA3 0.375 4.335 3.960 0.000 0.000 0.260 10 G C 1.137 176.029 174.900 -0.012 0.000 1.216 10 G CA 0.017 45.106 45.100 -0.018 0.000 0.913 10 G HN 0.401 nan 8.290 nan 0.000 0.535 11 G N -0.393 108.401 108.800 -0.009 0.000 2.446 11 G HA2 -0.228 3.732 3.960 0.000 0.000 0.217 11 G HA3 -0.228 3.732 3.960 0.000 0.000 0.217 11 G C 1.692 176.591 174.900 -0.001 0.000 1.168 11 G CA 1.106 46.202 45.100 -0.006 0.000 0.771 11 G HN 0.512 nan 8.290 nan 0.000 0.551 12 I N 1.195 121.765 120.570 0.001 0.000 2.315 12 I HA -0.040 4.130 4.170 0.000 0.000 0.248 12 I C 3.033 179.156 176.117 0.009 0.000 1.117 12 I CA 1.011 62.315 61.300 0.007 0.000 1.404 12 I CB -0.350 37.656 38.000 0.010 0.000 1.071 12 I HN 0.240 nan 8.210 nan 0.000 0.419 13 G N -0.248 108.556 108.800 0.007 0.000 2.403 13 G HA2 -0.182 3.778 3.960 0.000 0.000 0.216 13 G HA3 -0.182 3.778 3.960 0.000 0.000 0.216 13 G C 1.592 176.496 174.900 0.007 0.000 1.154 13 G CA 0.226 45.332 45.100 0.011 0.000 0.784 13 G HN 0.372 nan 8.290 nan 0.000 0.538 14 Q N 0.174 119.974 119.800 -0.001 0.000 2.083 14 Q HA 0.042 4.382 4.340 0.000 0.000 0.198 14 Q C 3.053 179.052 176.000 -0.002 0.000 0.969 14 Q CA 1.054 56.853 55.803 -0.006 0.000 0.838 14 Q CB -0.239 28.492 28.738 -0.013 0.000 0.900 14 Q HN 0.452 nan 8.270 nan 0.000 0.436 15 A N 1.281 124.101 122.820 0.001 0.000 1.883 15 A HA -0.207 4.114 4.320 0.000 0.000 0.217 15 A C 2.086 179.674 177.584 0.007 0.000 1.186 15 A CA 1.401 53.440 52.037 0.004 0.000 0.624 15 A CB -0.727 18.276 19.000 0.005 0.000 0.822 15 A HN 0.344 nan 8.150 nan 0.000 0.444 16 L N -0.245 120.985 121.223 0.012 0.000 2.017 16 L HA -0.057 4.283 4.340 0.000 0.000 0.208 16 L C 2.632 179.511 176.870 0.016 0.000 1.073 16 L CA 2.413 57.264 54.840 0.017 0.000 0.745 16 L CB -0.902 41.173 42.059 0.025 0.000 0.894 16 L HN 0.334 nan 8.230 nan 0.000 0.432 17 A N -0.792 122.036 122.820 0.014 0.000 1.930 17 A HA -0.154 4.166 4.320 0.000 0.000 0.217 17 A C 2.222 179.810 177.584 0.006 0.000 1.175 17 A CA 1.716 53.761 52.037 0.013 0.000 0.627 17 A CB -0.941 18.066 19.000 0.011 0.000 0.815 17 A HN 0.522 nan 8.150 nan 0.000 0.443 18 L N -0.275 120.949 121.223 0.003 0.000 2.027 18 L HA -0.061 4.279 4.340 0.000 0.000 0.206 18 L C 2.201 179.073 176.870 0.003 0.000 1.074 18 L CA 1.696 56.537 54.840 0.001 0.000 0.745 18 L CB -0.476 41.582 42.059 -0.001 0.000 0.898 18 L HN 0.374 nan 8.230 nan 0.000 0.433 19 L N -1.417 119.809 121.223 0.005 0.000 2.093 19 L HA -0.180 4.160 4.340 0.000 0.000 0.208 19 L C 2.424 179.296 176.870 0.004 0.000 1.085 19 L CA 0.451 55.293 54.840 0.004 0.000 0.755 19 L CB -0.608 41.454 42.059 0.006 0.000 0.904 19 L HN 0.289 nan 8.230 nan 0.000 0.435 20 L N 0.249 121.476 121.223 0.006 0.000 2.046 20 L HA -0.195 4.146 4.340 0.000 0.000 0.208 20 L C 2.560 179.433 176.870 0.006 0.000 1.077 20 L CA 1.652 56.495 54.840 0.005 0.000 0.747 20 L CB -0.937 41.128 42.059 0.011 0.000 0.896 20 L HN 0.176 nan 8.230 nan 0.000 0.432 21 K N -0.177 120.227 120.400 0.007 0.000 2.063 21 K HA -0.163 4.157 4.320 0.000 0.000 0.208 21 K C 1.925 178.529 176.600 0.006 0.000 1.048 21 K CA 2.210 58.501 56.287 0.007 0.000 0.928 21 K CB -0.499 32.004 32.500 0.006 0.000 0.713 21 K HN 0.474 nan 8.250 nan 0.000 0.442 22 T N -2.466 112.090 114.554 0.005 0.000 3.065 22 T HA 0.103 4.453 4.350 0.000 0.000 0.252 22 T C 1.252 175.952 174.700 0.001 0.000 1.099 22 T CA 0.077 62.180 62.100 0.004 0.000 1.063 22 T CB 0.163 69.033 68.868 0.004 0.000 0.948 22 T HN 0.121 nan 8.240 nan 0.000 0.506 23 Q N 0.084 119.884 119.800 -0.001 0.000 2.245 23 Q HA 0.437 4.777 4.340 0.000 0.000 0.236 23 Q C 0.548 176.543 176.000 -0.008 0.000 0.842 23 Q CA -0.111 55.689 55.803 -0.005 0.000 0.945 23 Q CB 0.613 29.347 28.738 -0.006 0.000 1.122 23 Q HN 0.475 nan 8.270 nan 0.000 0.506 24 L N 3.228 124.447 121.223 -0.006 0.000 2.467 24 L HA 0.101 4.441 4.340 0.000 0.000 0.270 24 L C -1.945 174.921 176.870 -0.007 0.000 1.205 24 L CA -1.380 53.455 54.840 -0.009 0.000 0.828 24 L CB -0.035 42.021 42.059 -0.005 0.000 1.101 24 L HN -0.089 nan 8.230 nan 0.000 0.479 25 P HA 0.081 nan 4.420 nan 0.000 0.274 25 P C -0.733 176.566 177.300 -0.003 0.000 1.231 25 P CA -0.428 62.667 63.100 -0.008 0.000 0.790 25 P CB 0.565 32.258 31.700 -0.011 0.000 0.951 26 S N 0.924 116.623 115.700 -0.002 0.000 2.593 26 S HA 0.275 4.745 4.470 0.000 0.000 0.300 26 S C 1.526 176.127 174.600 0.002 0.000 1.267 26 S CA 1.376 59.577 58.200 0.001 0.000 1.065 26 S CB -0.864 62.337 63.200 0.001 0.000 0.807 26 S HN 0.926 nan 8.310 nan 0.000 0.499 27 G N 2.723 111.526 108.800 0.005 0.000 2.175 27 G HA2 -0.246 3.715 3.960 0.000 0.000 0.244 27 G HA3 -0.246 3.715 3.960 0.000 0.000 0.244 27 G C 0.196 175.100 174.900 0.008 0.000 0.982 27 G CA 0.109 45.213 45.100 0.006 0.000 0.641 27 G HN 0.719 nan 8.290 nan 0.000 0.527 28 S N 0.278 115.982 115.700 0.007 0.000 2.603 28 S HA 0.561 5.032 4.470 0.000 0.000 0.268 28 S C 0.152 174.762 174.600 0.016 0.000 1.317 28 S CA -0.175 58.030 58.200 0.008 0.000 1.012 28 S CB 1.574 64.776 63.200 0.004 0.000 0.926 28 S HN 0.451 nan 8.310 nan 0.000 0.539 29 E N 0.384 120.597 120.200 0.022 0.000 2.238 29 E HA 0.532 4.882 4.350 0.000 0.000 0.267 29 E C -1.539 175.084 176.600 0.039 0.000 0.887 29 E CA -0.737 55.683 56.400 0.034 0.000 0.769 29 E CB 1.880 31.604 29.700 0.040 0.000 1.187 29 E HN 0.199 nan 8.360 nan 0.000 0.416 30 L N 2.275 123.528 121.223 0.049 0.000 2.406 30 L HA 0.415 4.755 4.340 0.000 0.000 0.272 30 L C -1.111 175.812 176.870 0.089 0.000 0.980 30 L CA -0.321 54.553 54.840 0.056 0.000 0.831 30 L CB 1.747 43.830 42.059 0.039 0.000 1.253 30 L HN 0.557 nan 8.230 nan 0.000 0.406 31 S N 5.231 121.003 115.700 0.121 0.000 2.513 31 S HA 0.854 5.324 4.470 0.000 0.000 0.299 31 S C -0.906 173.816 174.600 0.203 0.000 1.087 31 S CA -0.843 57.480 58.200 0.204 0.000 1.012 31 S CB 1.510 64.881 63.200 0.286 0.000 1.044 31 S HN 0.556 nan 8.310 nan 0.000 0.485 32 L N 3.079 124.446 121.223 0.240 0.000 2.341 32 L HA 0.593 4.933 4.340 0.000 0.000 0.278 32 L C -1.292 175.762 176.870 0.306 0.000 1.005 32 L CA -0.869 54.085 54.840 0.190 0.000 0.818 32 L CB 1.575 43.681 42.059 0.079 0.000 1.259 32 L HN 0.879 nan 8.230 nan 0.000 0.418 33 Y N 2.965 123.346 120.300 0.135 0.000 2.477 33 Y HA 0.632 5.183 4.550 0.000 0.000 0.347 33 Y C -1.279 174.665 175.900 0.073 0.000 0.981 33 Y CA -0.497 57.681 58.100 0.131 0.000 1.033 33 Y CB 1.902 40.423 38.460 0.102 0.000 1.245 33 Y HN 0.582 nan 8.280 nan 0.000 0.455 34 D N 3.841 123.677 120.400 -0.941 0.000 2.663 34 D HA 0.136 4.776 4.640 0.000 0.000 0.233 34 D C 0.196 176.022 176.300 -0.790 0.000 1.240 34 D CA -0.340 53.228 54.000 -0.719 0.000 0.774 34 D CB 1.619 42.253 40.800 -0.278 0.000 1.443 34 D HN 0.566 nan 8.370 nan 0.000 0.441 35 I N 0.375 120.675 120.570 -0.450 0.000 2.676 35 I HA 0.196 4.366 4.170 0.000 0.000 0.259 35 I C 1.310 177.343 176.117 -0.139 0.000 1.194 35 I CA 0.243 61.413 61.300 -0.216 0.000 1.473 35 I CB -1.105 36.860 38.000 -0.059 0.000 1.096 35 I HN 0.339 nan 8.210 nan 0.000 0.443 36 A N 3.479 126.216 122.820 -0.139 0.000 2.548 36 A HA 0.241 4.561 4.320 0.000 0.000 0.247 36 A C -1.077 176.455 177.584 -0.087 0.000 1.067 36 A CA -0.706 51.276 52.037 -0.092 0.000 0.757 36 A CB -0.547 18.403 19.000 -0.084 0.000 0.996 36 A HN 0.290 nan 8.150 nan 0.000 0.504 37 P HA -0.096 nan 4.420 nan 0.000 0.234 37 P C 1.292 178.563 177.300 -0.048 0.000 1.167 37 P CA 1.327 64.401 63.100 -0.044 0.000 0.763 37 P CB -0.387 31.297 31.700 -0.026 0.000 0.835 38 V N -3.215 116.667 119.914 -0.053 0.000 2.913 38 V HA -0.139 3.981 4.120 0.000 0.000 0.260 38 V C 2.012 178.067 176.094 -0.065 0.000 1.098 38 V CA 1.982 64.249 62.300 -0.053 0.000 1.121 38 V CB -2.443 29.351 31.823 -0.049 0.000 0.714 38 V HN 0.016 nan 8.190 nan 0.000 0.487 39 T N 1.408 115.918 114.554 -0.074 0.000 2.699 39 T HA -0.096 4.254 4.350 0.000 0.000 0.268 39 T C 0.085 174.732 174.700 -0.088 0.000 1.036 39 T CA 2.395 64.448 62.100 -0.078 0.000 1.147 39 T CB -1.428 67.382 68.868 -0.096 0.000 0.862 39 T HN 0.516 nan 8.240 nan 0.000 0.446 40 P HA -0.030 nan 4.420 nan 0.000 0.218 40 P C 1.651 178.874 177.300 -0.128 0.000 1.148 40 P CA 1.120 64.131 63.100 -0.149 0.000 0.822 40 P CB -0.447 31.171 31.700 -0.136 0.000 0.784 41 G N -0.787 107.954 108.800 -0.099 0.000 2.464 41 G HA2 -0.129 3.832 3.960 0.000 0.000 0.217 41 G HA3 -0.129 3.832 3.960 0.000 0.000 0.217 41 G C 1.517 176.355 174.900 -0.104 0.000 1.138 41 G CA 0.241 45.283 45.100 -0.098 0.000 0.793 41 G HN 0.142 nan 8.290 nan 0.000 0.539 42 V N 1.596 121.457 119.914 -0.088 0.000 2.343 42 V HA -0.135 3.985 4.120 0.000 0.000 0.247 42 V C 3.295 179.337 176.094 -0.086 0.000 1.051 42 V CA 1.975 64.229 62.300 -0.077 0.000 1.036 42 V CB -0.847 30.942 31.823 -0.057 0.000 0.654 42 V HN 0.437 nan 8.190 nan 0.000 0.451 43 A N -0.006 122.759 122.820 -0.092 0.000 1.877 43 A HA -0.164 4.156 4.320 0.000 0.000 0.216 43 A C 2.406 179.918 177.584 -0.120 0.000 1.186 43 A CA 2.147 54.128 52.037 -0.094 0.000 0.620 43 A CB -0.775 18.157 19.000 -0.113 0.000 0.822 43 A HN 0.328 nan 8.150 nan 0.000 0.443 44 V N 0.924 120.748 119.914 -0.150 0.000 2.287 44 V HA -0.291 3.829 4.120 0.000 0.000 0.248 44 V C 2.463 178.326 176.094 -0.386 0.000 1.053 44 V CA 2.477 64.653 62.300 -0.206 0.000 1.027 44 V CB -0.899 30.820 31.823 -0.174 0.000 0.646 44 V HN 0.725 nan 8.190 nan 0.000 0.447 45 D N 0.420 120.633 120.400 -0.313 0.000 2.103 45 D HA -0.208 4.432 4.640 0.000 0.000 0.190 45 D C 1.984 178.154 176.300 -0.217 0.000 0.997 45 D CA 1.861 55.682 54.000 -0.298 0.000 0.833 45 D CB -0.325 40.382 40.800 -0.155 0.000 0.961 45 D HN 0.404 nan 8.370 nan 0.000 0.447 46 L N 0.417 121.564 121.223 -0.127 0.000 2.201 46 L HA -0.108 4.232 4.340 0.000 0.000 0.212 46 L C 2.611 179.463 176.870 -0.030 0.000 1.105 46 L CA 1.128 55.933 54.840 -0.059 0.000 0.775 46 L CB -0.521 41.515 42.059 -0.038 0.000 0.913 46 L HN 0.138 nan 8.230 nan 0.000 0.440 47 S N -1.352 114.316 115.700 -0.055 0.000 2.442 47 S HA -0.219 4.251 4.470 0.000 0.000 0.236 47 S C 1.601 176.292 174.600 0.151 0.000 1.007 47 S CA 0.881 59.096 58.200 0.026 0.000 0.965 47 S CB -0.706 62.505 63.200 0.019 0.000 0.773 47 S HN 0.577 nan 8.310 nan 0.000 0.504 48 H N 0.078 119.140 119.070 -0.013 0.000 2.556 48 H HA 0.315 4.871 4.556 0.000 0.000 0.268 48 H C -0.077 175.247 175.328 -0.008 0.000 0.996 48 H CA -0.145 55.896 56.048 -0.010 0.000 1.157 48 H CB -0.024 29.732 29.762 -0.011 0.000 1.355 48 H HN 0.424 nan 8.280 nan 0.000 0.597 49 I N 4.057 124.690 120.570 0.105 0.000 2.352 49 I HA 0.066 4.236 4.170 0.000 0.000 0.290 49 I C -1.853 174.287 176.117 0.040 0.000 1.036 49 I CA -2.026 59.306 61.300 0.054 0.000 1.336 49 I CB 1.143 39.163 38.000 0.032 0.000 1.407 49 I HN -0.095 nan 8.210 nan 0.000 0.497 50 P HA 0.072 nan 4.420 nan 0.000 0.237 50 P C -0.455 176.854 177.300 0.014 0.000 1.788 50 P CA -0.119 62.992 63.100 0.018 0.000 1.061 50 P CB -0.551 31.155 31.700 0.009 0.000 1.967 51 T N -2.270 112.294 114.554 0.016 0.000 2.924 51 T HA 0.621 4.971 4.350 0.000 0.000 0.291 51 T C 0.548 175.255 174.700 0.012 0.000 1.045 51 T CA -1.034 61.073 62.100 0.011 0.000 1.015 51 T CB 1.777 70.651 68.868 0.010 0.000 1.103 51 T HN 0.066 nan 8.240 nan 0.000 0.496 52 A N 1.657 124.483 122.820 0.009 0.000 2.958 52 A HA 0.538 4.858 4.320 0.000 0.000 0.247 52 A C 0.075 177.665 177.584 0.010 0.000 1.679 52 A CA -0.471 51.571 52.037 0.009 0.000 1.345 52 A CB -1.160 17.844 19.000 0.006 0.000 1.013 52 A HN 0.737 nan 8.150 nan 0.000 0.641 53 V N 1.157 121.079 119.914 0.013 0.000 2.380 53 V HA 0.154 4.274 4.120 0.000 0.000 0.286 53 V C -0.021 176.085 176.094 0.019 0.000 1.015 53 V CA -0.850 61.459 62.300 0.015 0.000 0.834 53 V CB 1.363 33.194 31.823 0.013 0.000 1.009 53 V HN 0.617 nan 8.190 nan 0.000 0.428 54 K N 4.453 124.866 120.400 0.022 0.000 2.451 54 K HA 0.431 4.751 4.320 0.000 0.000 0.280 54 K C -0.509 176.108 176.600 0.030 0.000 1.020 54 K CA 0.386 56.689 56.287 0.026 0.000 1.008 54 K CB 0.935 33.453 32.500 0.030 0.000 0.917 54 K HN 0.600 nan 8.250 nan 0.000 0.478 55 I N 2.501 123.084 120.570 0.021 0.000 2.582 55 I HA 0.314 4.484 4.170 0.000 0.000 0.292 55 I C -1.394 174.716 176.117 -0.011 0.000 1.066 55 I CA -0.695 60.615 61.300 0.016 0.000 1.053 55 I CB 1.310 39.313 38.000 0.005 0.000 1.241 55 I HN 0.541 nan 8.210 nan 0.000 0.421 56 K N 4.680 125.073 120.400 -0.011 0.000 2.498 56 K HA 0.634 4.954 4.320 0.000 0.000 0.254 56 K C -0.867 175.603 176.600 -0.217 0.000 0.933 56 K CA -0.791 55.410 56.287 -0.144 0.000 0.806 56 K CB 2.343 34.767 32.500 -0.127 0.000 1.301 56 K HN 0.703 nan 8.250 nan 0.000 0.432 57 G N 1.648 110.185 108.800 -0.437 0.000 2.448 57 G HA2 0.793 4.753 3.960 0.000 0.000 0.324 57 G HA3 0.793 4.753 3.960 0.000 0.000 0.324 57 G C -1.347 173.192 174.900 -0.602 0.000 1.203 57 G CA -0.442 44.465 45.100 -0.323 0.000 0.954 57 G HN 0.349 nan 8.290 nan 0.000 0.480 58 F N 0.048 120.031 119.950 0.056 0.000 2.591 58 F HA 0.685 5.212 4.527 0.000 0.000 0.309 58 F C 0.407 176.240 175.800 0.056 0.000 1.098 58 F CA -0.643 57.418 58.000 0.102 0.000 0.937 58 F CB 2.754 41.872 39.000 0.197 0.000 1.250 58 F HN 0.589 nan 8.300 nan 0.000 0.447 59 S N 0.358 116.196 115.700 0.230 0.000 2.971 59 S HA 0.923 5.393 4.470 0.000 0.000 0.320 59 S C -0.190 174.526 174.600 0.193 0.000 1.111 59 S CA 0.073 58.304 58.200 0.051 0.000 0.870 59 S CB 1.452 64.645 63.200 -0.012 0.000 1.331 59 S HN 1.619 nan 8.310 nan 0.000 0.635 60 G N 1.110 109.977 108.800 0.111 0.000 2.728 60 G HA2 -0.156 3.804 3.960 0.000 0.000 0.294 60 G HA3 -0.156 3.804 3.960 0.000 0.000 0.294 60 G C 0.135 175.173 174.900 0.231 0.000 1.342 60 G CA 0.417 45.608 45.100 0.150 0.000 0.866 60 G HN 0.859 nan 8.290 nan 0.000 0.534 61 E N -0.809 119.497 120.200 0.175 0.000 2.299 61 E HA 0.108 4.458 4.350 0.000 0.000 0.193 61 E C 0.417 177.103 176.600 0.142 0.000 0.998 61 E CA 0.674 57.177 56.400 0.172 0.000 0.851 61 E CB 0.352 30.105 29.700 0.088 0.000 0.795 61 E HN 0.392 nan 8.360 nan 0.000 0.492 62 D N 0.330 120.785 120.400 0.092 0.000 2.280 62 D HA 0.286 4.926 4.640 0.000 0.000 0.236 62 D C 0.002 176.161 176.300 -0.235 0.000 1.082 62 D CA -0.361 53.603 54.000 -0.061 0.000 0.834 62 D CB 1.722 42.500 40.800 -0.037 0.000 1.100 62 D HN 0.088 nan 8.370 nan 0.000 0.486 63 A N 3.015 125.511 122.820 -0.539 0.000 2.238 63 A HA 0.023 4.343 4.320 0.000 0.000 0.210 63 A C 1.948 179.242 177.584 -0.483 0.000 1.179 63 A CA 0.408 51.901 52.037 -0.907 0.000 0.827 63 A CB -0.165 18.148 19.000 -1.144 0.000 0.856 63 A HN 0.627 nan 8.150 nan 0.000 0.488 64 T N 1.945 116.306 114.554 -0.322 0.000 2.624 64 T HA -0.164 4.186 4.350 0.000 0.000 0.266 64 T C -0.156 174.360 174.700 -0.307 0.000 1.050 64 T CA 2.276 64.229 62.100 -0.245 0.000 1.163 64 T CB -1.140 67.630 68.868 -0.163 0.000 0.861 64 T HN 0.515 nan 8.240 nan 0.000 0.443 65 P HA 0.016 nan 4.420 nan 0.000 0.218 65 P C 1.380 178.181 177.300 -0.832 0.000 1.149 65 P CA 1.432 64.165 63.100 -0.613 0.000 0.817 65 P CB -0.203 31.026 31.700 -0.785 0.000 0.785 66 A N 0.043 122.332 122.820 -0.885 0.000 1.933 66 A HA -0.098 4.222 4.320 0.000 0.000 0.218 66 A C 2.365 179.842 177.584 -0.179 0.000 1.175 66 A CA 1.239 53.026 52.037 -0.416 0.000 0.628 66 A CB -1.461 17.486 19.000 -0.087 0.000 0.814 66 A HN 0.148 nan 8.150 nan 0.000 0.444 67 L N -0.760 120.340 121.223 -0.204 0.000 2.270 67 L HA 0.026 4.367 4.340 0.000 0.000 0.210 67 L C 0.555 177.372 176.870 -0.089 0.000 1.104 67 L CA -0.031 54.736 54.840 -0.121 0.000 0.804 67 L CB -0.347 41.631 42.059 -0.136 0.000 0.937 67 L HN 0.346 nan 8.230 nan 0.000 0.450 68 E N 0.649 120.782 120.200 -0.112 0.000 2.606 68 E HA 0.052 4.402 4.350 0.000 0.000 0.248 68 E C 1.058 177.635 176.600 -0.038 0.000 1.005 68 E CA 0.773 57.129 56.400 -0.072 0.000 0.946 68 E CB 0.145 29.797 29.700 -0.080 0.000 0.928 68 E HN 0.351 nan 8.360 nan 0.000 0.494 69 G N 2.631 111.418 108.800 -0.023 0.000 2.155 69 G HA2 -0.338 3.622 3.960 0.000 0.000 0.257 69 G HA3 -0.338 3.622 3.960 0.000 0.000 0.257 69 G C 0.322 175.222 174.900 -0.000 0.000 0.983 69 G CA 0.024 45.119 45.100 -0.008 0.000 0.676 69 G HN 0.768 nan 8.290 nan 0.000 0.528 70 A N -0.167 122.651 122.820 -0.003 0.000 2.450 70 A HA 0.561 4.881 4.320 0.000 0.000 0.255 70 A C 1.132 178.725 177.584 0.015 0.000 1.096 70 A CA 0.647 52.689 52.037 0.009 0.000 0.778 70 A CB 0.372 19.377 19.000 0.008 0.000 1.031 70 A HN 0.232 nan 8.150 nan 0.000 0.494 71 D N 0.890 121.301 120.400 0.018 0.000 2.277 71 D HA 0.109 4.750 4.640 0.000 0.000 0.209 71 D C -0.056 176.262 176.300 0.031 0.000 0.970 71 D CA 1.243 55.255 54.000 0.020 0.000 0.874 71 D CB 0.483 41.289 40.800 0.010 0.000 0.982 71 D HN 0.272 nan 8.370 nan 0.000 0.504 72 V N 1.419 121.350 119.914 0.030 0.000 2.638 72 V HA 0.317 4.437 4.120 0.000 0.000 0.306 72 V C -0.346 175.780 176.094 0.054 0.000 1.052 72 V CA -0.788 61.537 62.300 0.042 0.000 0.885 72 V CB 2.856 34.682 31.823 0.006 0.000 0.999 72 V HN -0.261 nan 8.190 nan 0.000 0.424 73 V N 6.033 125.995 119.914 0.081 0.000 2.407 73 V HA 0.513 4.633 4.120 0.000 0.000 0.291 73 V C -0.439 175.717 176.094 0.102 0.000 1.018 73 V CA -0.451 61.896 62.300 0.079 0.000 0.842 73 V CB 1.619 33.483 31.823 0.068 0.000 0.996 73 V HN 0.652 nan 8.190 nan 0.000 0.426 74 L N 6.112 127.390 121.223 0.092 0.000 2.287 74 L HA 0.608 4.948 4.340 0.000 0.000 0.287 74 L C -0.511 176.409 176.870 0.084 0.000 1.022 74 L CA -0.352 54.548 54.840 0.099 0.000 0.814 74 L CB 1.663 43.779 42.059 0.094 0.000 1.217 74 L HN 0.479 nan 8.230 nan 0.000 0.420 75 I N 2.959 123.575 120.570 0.076 0.000 2.330 75 I HA 0.146 4.316 4.170 0.000 0.000 0.286 75 I C 0.592 176.735 176.117 0.042 0.000 1.025 75 I CA 0.101 61.437 61.300 0.061 0.000 1.197 75 I CB 1.432 39.463 38.000 0.051 0.000 1.358 75 I HN 0.701 nan 8.210 nan 0.000 0.467 76 S N 3.716 119.441 115.700 0.041 0.000 2.754 76 S HA 0.425 4.895 4.470 0.000 0.000 0.247 76 S C 0.565 175.174 174.600 0.016 0.000 1.031 76 S CA -0.572 57.643 58.200 0.025 0.000 1.014 76 S CB 0.437 63.652 63.200 0.025 0.000 0.918 76 S HN 0.566 nan 8.310 nan 0.000 0.519 77 A N 0.987 123.820 122.820 0.022 0.000 2.466 77 A HA 0.712 5.032 4.320 0.000 0.000 0.238 77 A C 1.048 178.626 177.584 -0.010 0.000 1.074 77 A CA 0.418 52.462 52.037 0.011 0.000 0.774 77 A CB -0.611 18.409 19.000 0.034 0.000 1.015 77 A HN 1.838 nan 8.150 nan 0.000 0.498 78 G N -1.112 107.678 108.800 -0.017 0.000 2.392 78 G HA2 0.416 4.377 3.960 0.000 0.000 0.677 78 G HA3 0.416 4.377 3.960 0.000 0.000 0.677 78 G C -0.608 174.278 174.900 -0.023 0.000 1.334 78 G CA -0.426 44.656 45.100 -0.030 0.000 0.961 78 G HN 1.640 nan 8.290 nan 0.000 0.616 79 V N -0.608 119.291 119.914 -0.024 0.000 3.503 79 V HA 0.897 5.017 4.120 0.000 0.000 0.294 79 V C 1.565 177.652 176.094 -0.012 0.000 1.102 79 V CA 0.599 62.889 62.300 -0.016 0.000 0.979 79 V CB 0.882 32.697 31.823 -0.012 0.000 1.240 79 V HN 2.267 nan 8.190 nan 0.000 0.444 80 A N -0.709 122.107 122.820 -0.007 0.000 1.977 80 A HA 0.588 4.908 4.320 0.000 0.000 0.197 80 A C 0.819 178.403 177.584 -0.001 0.000 1.554 80 A CA 0.381 52.415 52.037 -0.005 0.000 1.037 80 A CB 0.518 19.513 19.000 -0.007 0.000 1.083 80 A HN 0.797 nan 8.150 nan 0.000 0.471 87 R N 0.303 120.823 120.500 0.033 0.000 2.161 87 R HA 0.006 4.347 4.340 0.000 0.000 0.213 87 R C 1.822 178.169 176.300 0.078 0.000 1.055 87 R CA 1.327 57.452 56.100 0.041 0.000 0.996 87 R CB 0.022 30.331 30.300 0.015 0.000 0.901 87 R HN 0.314 nan 8.270 nan 0.000 0.456 88 S N 0.567 116.311 115.700 0.073 0.000 2.368 88 S HA -0.142 4.328 4.470 0.000 0.000 0.224 88 S C 1.256 175.953 174.600 0.162 0.000 1.029 88 S CA 1.534 59.805 58.200 0.118 0.000 0.988 88 S CB -0.153 63.095 63.200 0.080 0.000 0.838 88 S HN 0.295 nan 8.310 nan 0.000 0.462 89 D N 1.253 121.715 120.400 0.103 0.000 2.097 89 D HA -0.098 4.542 4.640 0.000 0.000 0.195 89 D C 1.994 178.339 176.300 0.075 0.000 0.989 89 D CA 1.234 55.284 54.000 0.083 0.000 0.827 89 D CB -0.569 40.263 40.800 0.053 0.000 0.966 89 D HN 0.424 nan 8.370 nan 0.000 0.456 90 L N -0.071 121.196 121.223 0.072 0.000 2.093 90 L HA -0.120 4.220 4.340 0.000 0.000 0.208 90 L C 2.318 179.218 176.870 0.050 0.000 1.085 90 L CA 1.046 55.915 54.840 0.049 0.000 0.755 90 L CB -0.303 41.782 42.059 0.044 0.000 0.904 90 L HN -0.074 nan 8.230 nan 0.000 0.435 91 F N 0.530 120.465 119.950 -0.026 0.000 2.102 91 F HA -0.276 4.251 4.527 0.000 0.000 0.298 91 F C 2.318 178.075 175.800 -0.071 0.000 1.105 91 F CA 1.969 59.936 58.000 -0.055 0.000 1.239 91 F CB -0.407 38.568 39.000 -0.042 0.000 0.991 91 F HN 0.173 nan 8.300 nan 0.000 0.474 92 N N 0.534 119.198 118.700 -0.059 0.000 2.149 92 N HA -0.171 4.569 4.740 0.000 0.000 0.188 92 N C 2.013 177.445 175.510 -0.130 0.000 1.019 92 N CA 1.634 54.647 53.050 -0.062 0.000 0.857 92 N CB -0.492 38.095 38.487 0.166 0.000 0.997 92 N HN 0.277 nan 8.380 nan 0.000 0.426 93 V N 1.768 121.621 119.914 -0.101 0.000 2.283 93 V HA -0.163 3.957 4.120 0.000 0.000 0.243 93 V C 1.823 177.820 176.094 -0.162 0.000 1.039 93 V CA 1.387 63.637 62.300 -0.084 0.000 1.016 93 V CB -0.477 31.324 31.823 -0.037 0.000 0.650 93 V HN 0.240 nan 8.190 nan 0.000 0.449 94 N N 0.575 119.141 118.700 -0.223 0.000 2.120 94 N HA -0.107 4.633 4.740 0.000 0.000 0.188 94 N C 1.801 177.075 175.510 -0.393 0.000 1.024 94 N CA 1.602 54.504 53.050 -0.246 0.000 0.852 94 N CB -0.578 37.795 38.487 -0.189 0.000 1.003 94 N HN 0.472 nan 8.380 nan 0.000 0.424 95 A N 0.293 122.670 122.820 -0.738 0.000 1.902 95 A HA 0.002 4.322 4.320 0.000 0.000 0.217 95 A C 2.363 179.530 177.584 -0.695 0.000 1.181 95 A CA 1.884 53.284 52.037 -1.062 0.000 0.623 95 A CB -1.249 16.460 19.000 -2.151 0.000 0.818 95 A HN 0.352 nan 8.150 nan 0.000 0.443 96 G N 0.163 108.759 108.800 -0.340 0.000 2.446 96 G HA2 -0.226 3.734 3.960 0.000 0.000 0.217 96 G HA3 -0.226 3.734 3.960 0.000 0.000 0.217 96 G C 1.529 176.421 174.900 -0.014 0.000 1.168 96 G CA 1.176 46.298 45.100 0.038 0.000 0.771 96 G HN 0.474 nan 8.290 nan 0.000 0.551 97 I N 0.315 120.844 120.570 -0.068 0.000 2.151 97 I HA -0.204 3.966 4.170 0.000 0.000 0.243 97 I C 2.783 178.876 176.117 -0.040 0.000 1.080 97 I CA 0.741 62.018 61.300 -0.038 0.000 1.339 97 I CB -0.256 37.718 38.000 -0.043 0.000 1.039 97 I HN 0.049 nan 8.210 nan 0.000 0.409 98 V N 0.762 120.618 119.914 -0.097 0.000 2.427 98 V HA -0.280 3.840 4.120 0.000 0.000 0.248 98 V C 2.499 178.567 176.094 -0.042 0.000 1.051 98 V CA 1.870 64.124 62.300 -0.077 0.000 1.048 98 V CB -0.667 31.080 31.823 -0.127 0.000 0.666 98 V HN 0.425 nan 8.190 nan 0.000 0.456 99 K N 0.577 120.958 120.400 -0.032 0.000 2.026 99 K HA -0.258 4.062 4.320 0.000 0.000 0.208 99 K C 2.185 178.806 176.600 0.035 0.000 1.048 99 K CA 1.923 58.234 56.287 0.041 0.000 0.929 99 K CB -0.313 32.291 32.500 0.175 0.000 0.713 99 K HN 0.486 nan 8.250 nan 0.000 0.439 100 N N 1.123 119.842 118.700 0.032 0.000 2.058 100 N HA -0.165 4.575 4.740 0.000 0.000 0.191 100 N C 1.995 177.508 175.510 0.005 0.000 1.037 100 N CA 1.479 54.542 53.050 0.022 0.000 0.848 100 N CB -0.202 38.304 38.487 0.031 0.000 1.021 100 N HN 0.219 nan 8.380 nan 0.000 0.422 101 L N 0.693 121.921 121.223 0.009 0.000 2.012 101 L HA -0.146 4.194 4.340 0.000 0.000 0.210 101 L C 2.571 179.434 176.870 -0.011 0.000 1.073 101 L CA 0.910 55.748 54.840 -0.002 0.000 0.748 101 L CB -0.538 41.539 42.059 0.029 0.000 0.891 101 L HN -0.003 nan 8.230 nan 0.000 0.431 102 V N -0.491 119.423 119.914 -0.000 0.000 2.469 102 V HA -0.314 3.806 4.120 0.000 0.000 0.251 102 V C 2.434 178.529 176.094 0.001 0.000 1.064 102 V CA 1.849 64.152 62.300 0.005 0.000 1.066 102 V CB -0.533 31.293 31.823 0.005 0.000 0.667 102 V HN 0.458 nan 8.190 nan 0.000 0.461 103 Q N -0.120 119.678 119.800 -0.003 0.000 2.167 103 Q HA -0.196 4.144 4.340 0.000 0.000 0.202 103 Q C 2.264 178.251 176.000 -0.021 0.000 0.970 103 Q CA 1.685 57.485 55.803 -0.006 0.000 0.855 103 Q CB -0.185 28.552 28.738 -0.001 0.000 0.911 103 Q HN 0.695 nan 8.270 nan 0.000 0.438 104 Q N -0.946 118.830 119.800 -0.040 0.000 2.046 104 Q HA -0.114 4.226 4.340 0.000 0.000 0.200 104 Q C 2.150 178.113 176.000 -0.062 0.000 0.975 104 Q CA 1.616 57.376 55.803 -0.071 0.000 0.836 104 Q CB -0.065 28.598 28.738 -0.125 0.000 0.896 104 Q HN 0.275 nan 8.270 nan 0.000 0.428 105 V N 1.516 121.404 119.914 -0.043 0.000 2.282 105 V HA -0.334 3.786 4.120 0.000 0.000 0.249 105 V C 2.385 178.475 176.094 -0.006 0.000 1.057 105 V CA 2.058 64.346 62.300 -0.020 0.000 1.032 105 V CB -1.096 30.732 31.823 0.008 0.000 0.645 105 V HN 0.415 nan 8.190 nan 0.000 0.447 106 A N -0.364 122.457 122.820 0.002 0.000 1.933 106 A HA -0.279 4.041 4.320 0.000 0.000 0.218 106 A C 2.349 179.934 177.584 0.001 0.000 1.175 106 A CA 2.256 54.300 52.037 0.012 0.000 0.628 106 A CB -0.470 18.541 19.000 0.018 0.000 0.814 106 A HN 0.593 nan 8.150 nan 0.000 0.444 107 K N -1.320 119.072 120.400 -0.014 0.000 2.062 107 K HA -0.083 4.237 4.320 0.000 0.000 0.205 107 K C 1.746 178.331 176.600 -0.026 0.000 1.051 107 K CA 1.832 58.107 56.287 -0.020 0.000 0.941 107 K CB -0.134 32.348 32.500 -0.029 0.000 0.719 107 K HN 0.417 nan 8.250 nan 0.000 0.440 108 T N -0.465 114.068 114.554 -0.036 0.000 3.004 108 T HA 0.016 4.366 4.350 0.000 0.000 0.243 108 T C 0.895 175.576 174.700 -0.031 0.000 1.020 108 T CA 0.729 62.802 62.100 -0.045 0.000 1.145 108 T CB 0.208 69.031 68.868 -0.075 0.000 0.876 108 T HN 0.519 nan 8.240 nan 0.000 0.449 109 C N 1.922 121.208 119.300 -0.022 0.000 3.290 109 C HA 0.493 4.953 4.460 0.000 0.000 0.206 109 C C -1.572 173.424 174.990 0.010 0.000 1.639 109 C CA -1.969 57.044 59.018 -0.007 0.000 1.408 109 C CB -0.017 27.718 27.740 -0.008 0.000 2.197 109 C HN 0.232 nan 8.230 nan 0.000 0.508 110 P HA -0.125 nan 4.420 nan 0.000 0.222 110 P C 1.004 178.323 177.300 0.033 0.000 1.147 110 P CA 1.543 64.659 63.100 0.027 0.000 0.790 110 P CB 0.159 31.872 31.700 0.023 0.000 0.780 111 K N -0.538 119.877 120.400 0.025 0.000 2.417 111 K HA 0.287 4.608 4.320 0.000 0.000 0.196 111 K C 0.965 177.588 176.600 0.038 0.000 1.023 111 K CA -0.333 55.969 56.287 0.026 0.000 1.122 111 K CB 0.190 32.700 32.500 0.016 0.000 0.850 111 K HN 0.063 nan 8.250 nan 0.000 0.521 112 A N 0.896 123.743 122.820 0.045 0.000 2.466 112 A HA 0.066 4.387 4.320 0.000 0.000 0.238 112 A C 0.146 177.790 177.584 0.099 0.000 1.074 112 A CA -0.368 51.706 52.037 0.061 0.000 0.774 112 A CB 0.189 19.222 19.000 0.055 0.000 1.015 112 A HN 0.335 nan 8.150 nan 0.000 0.498 113 C N 1.672 121.050 119.300 0.131 0.000 2.585 113 C HA 0.398 4.858 4.460 0.000 0.000 0.406 113 C C 0.390 175.529 174.990 0.247 0.000 1.312 113 C CA 0.084 59.246 59.018 0.240 0.000 1.924 113 C CB -1.536 26.359 27.740 0.259 0.000 2.578 113 C HN 0.563 nan 8.230 nan 0.000 0.580 114 I N 3.438 124.201 120.570 0.321 0.000 2.382 114 I HA 0.401 4.571 4.170 0.000 0.000 0.285 114 I C 0.767 177.111 176.117 0.379 0.000 1.007 114 I CA 0.187 61.644 61.300 0.263 0.000 1.142 114 I CB 1.054 39.159 38.000 0.176 0.000 1.289 114 I HN 0.795 nan 8.210 nan 0.000 0.453 115 G N 7.320 116.307 108.800 0.312 0.000 2.377 115 G HA2 0.628 4.588 3.960 0.000 0.000 0.316 115 G HA3 0.628 4.588 3.960 0.000 0.000 0.316 115 G C -0.467 174.527 174.900 0.155 0.000 1.115 115 G CA -0.388 44.895 45.100 0.304 0.000 0.952 115 G HN 0.514 nan 8.290 nan 0.000 0.441 116 I N 3.098 123.733 120.570 0.109 0.000 2.312 116 I HA 0.200 4.370 4.170 0.000 0.000 0.291 116 I C 0.811 176.920 176.117 -0.014 0.000 1.031 116 I CA -0.218 61.106 61.300 0.040 0.000 1.293 116 I CB 1.416 39.430 38.000 0.023 0.000 1.403 116 I HN 0.474 nan 8.210 nan 0.000 0.484 117 I N 3.168 123.734 120.570 -0.006 0.000 3.081 117 I HA -0.005 4.165 4.170 0.000 0.000 0.274 117 I C 0.988 177.099 176.117 -0.009 0.000 1.178 117 I CA 0.411 61.698 61.300 -0.021 0.000 1.460 117 I CB 0.068 38.071 38.000 0.004 0.000 1.137 117 I HN 0.479 nan 8.210 nan 0.000 0.443 118 T N 3.163 117.711 114.554 -0.010 0.000 2.866 118 T HA -0.020 4.330 4.350 0.000 0.000 0.293 118 T C 0.230 174.918 174.700 -0.021 0.000 1.005 118 T CA 0.260 62.349 62.100 -0.019 0.000 1.162 118 T CB -0.130 68.716 68.868 -0.036 0.000 0.968 118 T HN 0.109 nan 8.240 nan 0.000 0.530 119 N N 3.712 122.406 118.700 -0.010 0.000 2.492 119 N HA 0.351 5.091 4.740 0.000 0.000 0.289 119 N C -2.423 173.088 175.510 0.002 0.000 1.133 119 N CA -1.825 51.225 53.050 0.001 0.000 0.961 119 N CB 1.155 39.645 38.487 0.005 0.000 1.186 119 N HN 0.341 nan 8.380 nan 0.000 0.493 120 P HA 0.105 nan 4.420 nan 0.000 0.280 120 P C 0.938 178.224 177.300 -0.024 0.000 1.300 120 P CA -0.226 62.880 63.100 0.009 0.000 0.785 120 P CB 0.796 32.512 31.700 0.027 0.000 0.874 121 V N 3.404 123.292 119.914 -0.042 0.000 2.380 121 V HA -0.316 3.805 4.120 0.000 0.000 0.251 121 V C 2.123 178.065 176.094 -0.253 0.000 1.063 121 V CA 2.053 64.279 62.300 -0.124 0.000 1.055 121 V CB -1.123 30.618 31.823 -0.137 0.000 0.657 121 V HN 0.494 nan 8.190 nan 0.000 0.455 122 N N -0.073 118.425 118.700 -0.335 0.000 2.137 122 N HA -0.153 4.587 4.740 0.000 0.000 0.190 122 N C 1.830 177.339 175.510 -0.001 0.000 1.017 122 N CA 2.110 54.967 53.050 -0.321 0.000 0.859 122 N CB -0.518 37.868 38.487 -0.169 0.000 1.002 122 N HN 0.518 nan 8.380 nan 0.000 0.428 123 T N -0.740 113.804 114.554 -0.017 0.000 2.983 123 T HA -0.018 4.332 4.350 0.000 0.000 0.250 123 T C 2.022 176.709 174.700 -0.023 0.000 1.037 123 T CA 1.414 63.535 62.100 0.034 0.000 1.142 123 T CB -0.373 68.571 68.868 0.127 0.000 0.876 123 T HN 0.488 nan 8.240 nan 0.000 0.455 124 T N 1.713 116.238 114.554 -0.050 0.000 2.915 124 T HA -0.069 4.281 4.350 0.000 0.000 0.269 124 T C 2.169 176.797 174.700 -0.120 0.000 1.071 124 T CA 1.216 63.257 62.100 -0.099 0.000 1.132 124 T CB -0.903 67.904 68.868 -0.101 0.000 0.878 124 T HN 0.328 nan 8.240 nan 0.000 0.479 125 V N 0.320 120.152 119.914 -0.136 0.000 2.548 125 V HA 0.237 4.357 4.120 0.000 0.000 0.249 125 V C 2.860 178.673 176.094 -0.467 0.000 1.055 125 V CA 1.032 63.199 62.300 -0.221 0.000 1.065 125 V CB -1.592 30.157 31.823 -0.124 0.000 0.681 125 V HN 0.532 nan 8.190 nan 0.000 0.462 126 A N 1.135 123.607 122.820 -0.581 0.000 1.877 126 A HA -0.083 4.237 4.320 0.000 0.000 0.216 126 A C 2.208 179.715 177.584 -0.128 0.000 1.186 126 A CA 2.253 54.039 52.037 -0.418 0.000 0.620 126 A CB -0.696 18.197 19.000 -0.178 0.000 0.822 126 A HN 0.584 nan 8.150 nan 0.000 0.443 127 I N -0.222 120.295 120.570 -0.088 0.000 2.127 127 I HA -0.345 3.825 4.170 0.000 0.000 0.241 127 I C 3.051 179.137 176.117 -0.050 0.000 1.075 127 I CA 1.244 62.527 61.300 -0.028 0.000 1.334 127 I CB -0.621 37.333 38.000 -0.076 0.000 1.040 127 I HN 0.388 nan 8.210 nan 0.000 0.405 128 A N 0.986 123.756 122.820 -0.084 0.000 1.884 128 A HA -0.308 4.013 4.320 0.000 0.000 0.219 128 A C 2.567 180.080 177.584 -0.118 0.000 1.197 128 A CA 2.612 54.608 52.037 -0.069 0.000 0.637 128 A CB -1.149 17.823 19.000 -0.048 0.000 0.827 128 A HN 0.492 nan 8.150 nan 0.000 0.450 129 A N -0.904 121.801 122.820 -0.192 0.000 1.892 129 A HA -0.203 4.118 4.320 0.000 0.000 0.218 129 A C 1.964 179.284 177.584 -0.440 0.000 1.188 129 A CA 1.960 53.710 52.037 -0.478 0.000 0.631 129 A CB -0.503 18.330 19.000 -0.277 0.000 0.822 129 A HN 0.502 nan 8.150 nan 0.000 0.447 130 E N -0.211 119.878 120.200 -0.185 0.000 2.072 130 E HA -0.102 4.248 4.350 0.000 0.000 0.191 130 E C 2.259 178.816 176.600 -0.071 0.000 0.985 130 E CA 1.242 57.582 56.400 -0.099 0.000 0.801 130 E CB -0.738 28.956 29.700 -0.010 0.000 0.750 130 E HN 0.390 nan 8.360 nan 0.000 0.452 131 V N 1.597 121.481 119.914 -0.050 0.000 2.287 131 V HA -0.263 3.857 4.120 0.000 0.000 0.248 131 V C 2.564 178.644 176.094 -0.022 0.000 1.053 131 V CA 1.558 63.846 62.300 -0.020 0.000 1.027 131 V CB -0.596 31.226 31.823 -0.002 0.000 0.646 131 V HN 0.183 nan 8.190 nan 0.000 0.447 132 L N -0.728 120.469 121.223 -0.045 0.000 2.046 132 L HA -0.176 4.164 4.340 0.000 0.000 0.208 132 L C 2.635 179.535 176.870 0.051 0.000 1.077 132 L CA 1.591 56.444 54.840 0.022 0.000 0.747 132 L CB -0.669 41.450 42.059 0.099 0.000 0.896 132 L HN 0.252 nan 8.230 nan 0.000 0.432 133 K N 0.481 120.867 120.400 -0.023 0.000 2.009 133 K HA -0.210 4.110 4.320 0.000 0.000 0.210 133 K C 2.129 178.746 176.600 0.030 0.000 1.049 133 K CA 1.555 57.860 56.287 0.031 0.000 0.929 133 K CB -0.161 32.322 32.500 -0.028 0.000 0.714 133 K HN 0.290 nan 8.250 nan 0.000 0.440 134 K N 0.097 120.501 120.400 0.007 0.000 2.280 134 K HA -0.089 4.231 4.320 0.000 0.000 0.202 134 K C 1.863 178.473 176.600 0.016 0.000 1.047 134 K CA 1.058 57.351 56.287 0.010 0.000 0.942 134 K CB 0.009 32.511 32.500 0.003 0.000 0.739 134 K HN 0.132 nan 8.250 nan 0.000 0.457 135 A N 0.282 123.115 122.820 0.022 0.000 2.178 135 A HA 0.183 4.504 4.320 0.000 0.000 0.211 135 A C 1.411 179.015 177.584 0.033 0.000 1.157 135 A CA 0.754 52.805 52.037 0.024 0.000 0.780 135 A CB -0.167 18.847 19.000 0.024 0.000 0.828 135 A HN 0.363 nan 8.150 nan 0.000 0.476 136 G N -1.009 107.819 108.800 0.047 0.000 2.160 136 G HA2 -0.207 3.753 3.960 0.000 0.000 0.244 136 G HA3 -0.207 3.753 3.960 0.000 0.000 0.244 136 G C 0.676 175.612 174.900 0.060 0.000 1.022 136 G CA 0.871 46.002 45.100 0.052 0.000 0.741 136 G HN 1.584 nan 8.290 nan 0.000 0.508 137 V N -3.593 116.370 119.914 0.082 0.000 3.380 137 V HA 0.490 4.610 4.120 0.000 0.000 0.307 137 V C 0.864 177.034 176.094 0.127 0.000 1.434 137 V CA -0.544 61.804 62.300 0.079 0.000 1.075 137 V CB -0.348 31.509 31.823 0.057 0.000 0.954 137 V HN 0.553 nan 8.190 nan 0.000 0.444 138 Y N 3.127 123.431 120.300 0.007 0.000 2.677 138 Y HA 0.362 4.912 4.550 0.000 0.000 0.335 138 Y C -0.034 175.864 175.900 -0.004 0.000 1.162 138 Y CA -0.284 57.820 58.100 0.008 0.000 1.483 138 Y CB 0.142 38.612 38.460 0.016 0.000 1.209 138 Y HN 0.442 nan 8.280 nan 0.000 0.528 139 D N 5.874 126.075 120.400 -0.332 0.000 2.471 139 D HA 0.144 4.784 4.640 0.000 0.000 0.245 139 D C 0.572 176.489 176.300 -0.638 0.000 1.116 139 D CA -0.598 53.144 54.000 -0.430 0.000 0.853 139 D CB 0.974 41.672 40.800 -0.169 0.000 1.123 139 D HN 0.712 nan 8.370 nan 0.000 0.540 140 K N 2.688 122.588 120.400 -0.834 0.000 2.362 140 K HA -0.075 4.245 4.320 0.000 0.000 0.200 140 K C 0.467 176.868 176.600 -0.332 0.000 1.046 140 K CA 0.653 56.584 56.287 -0.593 0.000 0.952 140 K CB 0.112 32.344 32.500 -0.446 0.000 0.753 140 K HN 0.095 nan 8.250 nan 0.000 0.466 141 N N 1.232 119.764 118.700 -0.280 0.000 2.494 141 N HA -0.026 4.714 4.740 0.000 0.000 0.182 141 N C 0.486 175.845 175.510 -0.252 0.000 1.076 141 N CA 0.804 53.731 53.050 -0.205 0.000 0.908 141 N CB 0.337 38.765 38.487 -0.098 0.000 0.967 141 N HN 0.384 nan 8.380 nan 0.000 0.449 142 K N -0.177 120.060 120.400 -0.273 0.000 2.447 142 K HA 0.198 4.518 4.320 0.000 0.000 0.205 142 K C -0.486 176.003 176.600 -0.186 0.000 1.059 142 K CA -0.233 55.980 56.287 -0.124 0.000 1.065 142 K CB 0.973 33.481 32.500 0.015 0.000 0.885 142 K HN -0.050 nan 8.250 nan 0.000 0.545 143 L N 0.737 121.707 121.223 -0.422 0.000 2.341 143 L HA 0.538 4.878 4.340 0.000 0.000 0.278 143 L C -1.554 175.047 176.870 -0.448 0.000 1.005 143 L CA -0.460 54.270 54.840 -0.184 0.000 0.818 143 L CB 0.761 42.899 42.059 0.132 0.000 1.259 143 L HN -0.129 nan 8.230 nan 0.000 0.418 144 F N 2.725 122.772 119.950 0.162 0.000 2.569 144 F HA 0.653 5.180 4.527 0.000 0.000 0.312 144 F C 0.691 176.505 175.800 0.024 0.000 1.109 144 F CA -0.779 57.288 58.000 0.111 0.000 0.919 144 F CB 2.125 41.219 39.000 0.158 0.000 1.211 144 F HN 0.584 nan 8.300 nan 0.000 0.446 145 G N 1.738 110.661 108.800 0.205 0.000 2.333 145 G HA2 0.484 4.444 3.960 0.000 0.000 0.290 145 G HA3 0.484 4.444 3.960 0.000 0.000 0.290 145 G C -0.888 173.896 174.900 -0.194 0.000 1.150 145 G CA -0.496 44.637 45.100 0.054 0.000 0.895 145 G HN 0.480 nan 8.290 nan 0.000 0.444 146 V N 3.176 122.892 119.914 -0.330 0.000 2.387 146 V HA 0.163 4.283 4.120 0.000 0.000 0.260 146 V C 1.429 177.155 176.094 -0.613 0.000 1.054 146 V CA 0.507 62.471 62.300 -0.559 0.000 0.967 146 V CB 0.650 32.236 31.823 -0.395 0.000 1.036 146 V HN 0.955 nan 8.190 nan 0.000 0.481 147 T N -0.695 113.505 114.554 -0.590 0.000 3.105 147 T HA -0.031 4.319 4.350 0.000 0.000 0.253 147 T C 1.480 176.025 174.700 -0.259 0.000 1.047 147 T CA 0.365 62.105 62.100 -0.601 0.000 0.944 147 T CB 0.022 68.689 68.868 -0.334 0.000 1.016 147 T HN 0.532 nan 8.240 nan 0.000 0.544 148 T N 2.490 116.906 114.554 -0.229 0.000 2.849 148 T HA -0.032 4.318 4.350 0.000 0.000 0.270 148 T C 1.615 176.293 174.700 -0.037 0.000 1.066 148 T CA 0.938 62.983 62.100 -0.091 0.000 1.130 148 T CB -0.412 68.434 68.868 -0.036 0.000 0.864 148 T HN 0.244 nan 8.240 nan 0.000 0.481 149 L N 1.768 122.987 121.223 -0.006 0.000 2.083 149 L HA -0.072 4.268 4.340 0.000 0.000 0.209 149 L C 1.733 178.603 176.870 0.000 0.000 1.083 149 L CA 1.740 56.590 54.840 0.018 0.000 0.752 149 L CB -0.749 41.349 42.059 0.066 0.000 0.899 149 L HN 0.082 nan 8.230 nan 0.000 0.433 150 D N -0.392 120.040 120.400 0.055 0.000 2.117 150 D HA -0.195 4.445 4.640 0.000 0.000 0.197 150 D C 2.231 178.500 176.300 -0.051 0.000 0.987 150 D CA 1.681 55.686 54.000 0.008 0.000 0.829 150 D CB -0.087 40.750 40.800 0.061 0.000 0.961 150 D HN 0.347 nan 8.370 nan 0.000 0.460 151 I N 1.370 121.915 120.570 -0.042 0.000 2.142 151 I HA -0.209 3.961 4.170 0.000 0.000 0.240 151 I C 2.559 178.624 176.117 -0.086 0.000 1.078 151 I CA 0.749 62.018 61.300 -0.050 0.000 1.343 151 I CB -0.505 37.481 38.000 -0.024 0.000 1.046 151 I HN 0.075 nan 8.210 nan 0.000 0.405 152 I N -1.090 119.427 120.570 -0.088 0.000 2.394 152 I HA -0.207 3.963 4.170 0.000 0.000 0.251 152 I C 2.561 178.543 176.117 -0.226 0.000 1.136 152 I CA 1.300 62.531 61.300 -0.114 0.000 1.425 152 I CB -0.534 37.423 38.000 -0.072 0.000 1.079 152 I HN 0.061 nan 8.210 nan 0.000 0.425 153 R N 1.453 121.767 120.500 -0.311 0.000 2.073 153 R HA -0.090 4.250 4.340 0.000 0.000 0.234 153 R C 2.581 178.329 176.300 -0.921 0.000 1.134 153 R CA 1.874 57.551 56.100 -0.705 0.000 0.952 153 R CB -0.593 29.361 30.300 -0.577 0.000 0.850 153 R HN 0.396 nan 8.270 nan 0.000 0.433 154 S N 1.102 116.539 115.700 -0.439 0.000 2.365 154 S HA -0.167 4.303 4.470 0.000 0.000 0.225 154 S C 1.576 176.082 174.600 -0.157 0.000 1.039 154 S CA 1.707 59.774 58.200 -0.222 0.000 1.033 154 S CB -0.395 62.748 63.200 -0.096 0.000 0.887 154 S HN 0.349 nan 8.310 nan 0.000 0.447 155 N N 1.147 119.762 118.700 -0.143 0.000 2.058 155 N HA -0.068 4.672 4.740 0.000 0.000 0.191 155 N C 1.899 177.374 175.510 -0.059 0.000 1.037 155 N CA 1.664 54.675 53.050 -0.065 0.000 0.848 155 N CB -1.286 37.168 38.487 -0.054 0.000 1.021 155 N HN 0.358 nan 8.380 nan 0.000 0.422 156 T N 1.456 115.922 114.554 -0.147 0.000 2.635 156 T HA -0.123 4.227 4.350 0.000 0.000 0.267 156 T C 1.598 176.343 174.700 0.075 0.000 1.040 156 T CA 1.244 63.290 62.100 -0.089 0.000 1.156 156 T CB -0.413 68.342 68.868 -0.189 0.000 0.863 156 T HN 0.106 nan 8.240 nan 0.000 0.430 157 F N 0.833 120.793 119.950 0.017 0.000 2.186 157 F HA 0.039 4.566 4.527 -0.000 0.000 0.299 157 F C 2.529 178.357 175.800 0.046 0.000 1.090 157 F CA -0.522 57.489 58.000 0.017 0.000 1.307 157 F CB -1.547 37.450 39.000 -0.006 0.000 1.019 157 F HN -0.006 nan 8.300 nan 0.000 0.489 158 V N 0.225 120.273 119.914 0.224 0.000 2.343 158 V HA -0.264 3.856 4.120 0.000 0.000 0.247 158 V C 2.663 178.868 176.094 0.186 0.000 1.051 158 V CA 1.727 64.171 62.300 0.240 0.000 1.036 158 V CB -1.389 30.577 31.823 0.239 0.000 0.654 158 V HN 0.330 nan 8.190 nan 0.000 0.451 159 A N -0.320 122.575 122.820 0.126 0.000 1.902 159 A HA -0.279 4.042 4.320 0.000 0.000 0.217 159 A C 2.295 179.930 177.584 0.085 0.000 1.181 159 A CA 2.042 54.131 52.037 0.086 0.000 0.623 159 A CB -0.516 18.518 19.000 0.057 0.000 0.818 159 A HN 0.640 nan 8.150 nan 0.000 0.443 160 E N -0.579 119.686 120.200 0.108 0.000 2.077 160 E HA -0.194 4.157 4.350 0.000 0.000 0.193 160 E C 1.919 178.569 176.600 0.082 0.000 0.989 160 E CA 1.358 57.814 56.400 0.094 0.000 0.800 160 E CB -0.206 29.565 29.700 0.119 0.000 0.746 160 E HN 0.461 nan 8.360 nan 0.000 0.452 161 L N 0.975 122.264 121.223 0.111 0.000 2.056 161 L HA -0.095 4.245 4.340 0.000 0.000 0.207 161 L C 1.701 178.615 176.870 0.072 0.000 1.078 161 L CA 1.706 56.605 54.840 0.099 0.000 0.749 161 L CB 0.030 42.181 42.059 0.152 0.000 0.901 161 L HN -0.071 nan 8.230 nan 0.000 0.433 162 K N -0.024 120.420 120.400 0.073 0.000 2.358 162 K HA 0.308 4.628 4.320 0.000 0.000 0.197 162 K C 0.817 177.421 176.600 0.006 0.000 1.025 162 K CA 0.616 56.911 56.287 0.014 0.000 1.104 162 K CB 0.052 32.537 32.500 -0.024 0.000 0.855 162 K HN 0.414 nan 8.250 nan 0.000 0.531 163 G N 3.165 111.980 108.800 0.024 0.000 2.350 163 G HA2 -0.244 3.716 3.960 0.000 0.000 0.298 163 G HA3 -0.244 3.716 3.960 0.000 0.000 0.298 163 G C -0.216 174.691 174.900 0.012 0.000 1.037 163 G CA 0.410 45.520 45.100 0.016 0.000 1.074 163 G HN 0.068 nan 8.290 nan 0.000 0.511 164 K N -0.329 120.084 120.400 0.021 0.000 2.238 164 K HA 0.389 4.709 4.320 0.000 0.000 0.239 164 K C 0.736 177.348 176.600 0.020 0.000 0.987 164 K CA -0.838 55.459 56.287 0.017 0.000 0.857 164 K CB 0.945 33.459 32.500 0.023 0.000 1.154 164 K HN 0.461 nan 8.250 nan 0.000 0.439 165 Q N 2.015 121.823 119.800 0.015 0.000 2.244 165 Q HA 0.019 4.360 4.340 0.000 0.000 0.276 165 Q C -1.578 174.432 176.000 0.017 0.000 1.122 165 Q CA -1.340 54.471 55.803 0.014 0.000 0.920 165 Q CB 0.214 28.958 28.738 0.010 0.000 1.186 165 Q HN 0.163 nan 8.270 nan 0.000 0.393 166 P HA -0.161 nan 4.420 nan 0.000 0.218 166 P C 1.079 178.383 177.300 0.008 0.000 1.148 166 P CA 1.206 64.316 63.100 0.015 0.000 0.822 166 P CB 0.199 31.907 31.700 0.014 0.000 0.784 167 G N -0.383 108.422 108.800 0.007 0.000 2.650 167 G HA2 -0.138 3.822 3.960 0.000 0.000 0.214 167 G HA3 -0.138 3.822 3.960 0.000 0.000 0.214 167 G C 1.296 176.200 174.900 0.007 0.000 1.136 167 G CA 0.258 45.361 45.100 0.005 0.000 0.789 167 G HN 0.205 nan 8.290 nan 0.000 0.536 168 E N 0.002 120.209 120.200 0.011 0.000 2.472 168 E HA 0.112 4.462 4.350 0.000 0.000 0.196 168 E C 0.285 176.896 176.600 0.018 0.000 1.033 168 E CA -0.011 56.397 56.400 0.013 0.000 0.886 168 E CB 0.849 30.556 29.700 0.011 0.000 0.944 168 E HN 0.197 nan 8.360 nan 0.000 0.492 169 V N 2.001 121.928 119.914 0.021 0.000 2.407 169 V HA 0.249 4.369 4.120 0.000 0.000 0.278 169 V C -0.097 176.011 176.094 0.024 0.000 1.037 169 V CA -0.489 61.830 62.300 0.031 0.000 0.900 169 V CB 1.469 33.318 31.823 0.043 0.000 0.983 169 V HN -0.019 nan 8.190 nan 0.000 0.459 170 E N 4.143 124.362 120.200 0.032 0.000 2.316 170 E HA 0.462 4.812 4.350 0.000 0.000 0.254 170 E C -1.422 175.200 176.600 0.036 0.000 0.902 170 E CA -0.378 56.038 56.400 0.026 0.000 0.801 170 E CB 1.767 31.482 29.700 0.024 0.000 1.270 170 E HN 0.396 nan 8.360 nan 0.000 0.414 171 V N 6.544 126.474 119.914 0.027 0.000 2.383 171 V HA 0.445 4.565 4.120 0.000 0.000 0.275 171 V C -2.041 174.067 176.094 0.023 0.000 1.036 171 V CA -1.897 60.421 62.300 0.029 0.000 0.889 171 V CB 1.135 32.963 31.823 0.009 0.000 0.985 171 V HN 0.687 nan 8.190 nan 0.000 0.459 172 P HA 0.258 nan 4.420 nan 0.000 0.271 172 P C -0.884 176.430 177.300 0.023 0.000 1.216 172 P CA -0.017 63.105 63.100 0.037 0.000 0.771 172 P CB 0.762 32.494 31.700 0.053 0.000 0.864 173 V N 4.824 124.746 119.914 0.014 0.000 2.577 173 V HA 0.494 4.614 4.120 0.000 0.000 0.303 173 V C 0.355 176.437 176.094 -0.020 0.000 1.042 173 V CA -0.576 61.721 62.300 -0.004 0.000 0.872 173 V CB 1.393 33.207 31.823 -0.014 0.000 0.998 173 V HN 0.462 nan 8.190 nan 0.000 0.423 174 I N 1.623 122.166 120.570 -0.045 0.000 3.170 174 I HA 1.080 5.250 4.170 0.000 0.000 0.312 174 I C 0.638 176.565 176.117 -0.317 0.000 1.085 174 I CA -0.007 61.211 61.300 -0.136 0.000 0.999 174 I CB 2.241 40.253 38.000 0.020 0.000 1.233 174 I HN 0.898 nan 8.210 nan 0.000 0.467 175 G N 1.579 109.868 108.800 -0.852 0.000 2.846 175 G HA2 0.143 4.103 3.960 0.000 0.000 0.225 175 G HA3 0.143 4.103 3.960 0.000 0.000 0.225 175 G C -0.053 174.568 174.900 -0.465 0.000 1.285 175 G CA -0.139 44.440 45.100 -0.869 0.000 1.055 175 G HN 1.400 nan 8.290 nan 0.000 0.579 176 G N -2.510 106.173 108.800 -0.195 0.000 3.212 176 G HA2 0.544 4.505 3.960 0.000 0.000 0.188 176 G HA3 0.544 4.505 3.960 0.000 0.000 0.188 176 G C 0.080 174.897 174.900 -0.139 0.000 1.254 176 G CA 0.975 45.965 45.100 -0.183 0.000 0.957 176 G HN 1.224 nan 8.290 nan 0.000 0.596 177 H N -1.101 117.782 119.070 -0.311 0.000 3.233 177 H HA 0.400 4.956 4.556 0.000 0.000 0.263 177 H C 0.282 175.512 175.328 -0.163 0.000 1.168 177 H CA 0.089 55.992 56.048 -0.242 0.000 1.159 177 H CB 0.269 29.851 29.762 -0.300 0.000 1.593 177 H HN 0.468 nan 8.280 nan 0.000 0.580 178 S N -1.077 114.515 115.700 -0.180 0.000 2.541 178 S HA 0.630 5.100 4.470 0.000 0.000 0.280 178 S C 0.852 175.386 174.600 -0.110 0.000 1.112 178 S CA -0.342 57.752 58.200 -0.176 0.000 0.925 178 S CB 2.298 65.411 63.200 -0.144 0.000 1.067 178 S HN 0.554 nan 8.310 nan 0.000 0.479 179 G N 1.754 110.496 108.800 -0.097 0.000 2.652 179 G HA2 -0.356 3.604 3.960 0.000 0.000 0.318 179 G HA3 -0.356 3.604 3.960 0.000 0.000 0.318 179 G C 1.080 175.952 174.900 -0.046 0.000 1.295 179 G CA 1.743 46.807 45.100 -0.061 0.000 0.999 179 G HN 2.119 nan 8.290 nan 0.000 0.548 180 V N -0.779 119.114 119.914 -0.036 0.000 2.867 180 V HA 0.001 4.121 4.120 0.000 0.000 0.260 180 V C 2.936 179.013 176.094 -0.029 0.000 1.099 180 V CA 3.316 65.599 62.300 -0.028 0.000 1.122 180 V CB -1.464 30.343 31.823 -0.027 0.000 0.708 180 V HN 1.716 nan 8.190 nan 0.000 0.490 181 T N -1.129 113.404 114.554 -0.034 0.000 3.035 181 T HA 0.156 4.506 4.350 0.000 0.000 0.268 181 T C 0.745 175.409 174.700 -0.060 0.000 1.109 181 T CA 0.593 62.672 62.100 -0.035 0.000 1.119 181 T CB -0.874 67.974 68.868 -0.033 0.000 0.900 181 T HN 0.541 nan 8.240 nan 0.000 0.503 182 I N 2.124 122.661 120.570 -0.054 0.000 2.337 182 I HA 0.341 4.511 4.170 0.000 0.000 0.291 182 I C -0.575 175.526 176.117 -0.026 0.000 1.046 182 I CA -0.806 60.465 61.300 -0.048 0.000 1.324 182 I CB 1.102 39.077 38.000 -0.042 0.000 1.409 182 I HN 0.092 nan 8.210 nan 0.000 0.494 183 L N 10.763 131.966 121.223 -0.034 0.000 2.366 183 L HA 0.558 4.899 4.340 0.000 0.000 0.266 183 L C -2.519 174.355 176.870 0.007 0.000 1.010 183 L CA -2.444 52.395 54.840 -0.002 0.000 0.879 183 L CB 0.922 42.975 42.059 -0.009 0.000 1.228 183 L HN 0.232 nan 8.230 nan 0.000 0.439 184 P HA 0.171 nan 4.420 nan 0.000 0.282 184 P C -0.433 176.871 177.300 0.008 0.000 1.262 184 P CA -0.071 63.029 63.100 0.000 0.000 0.773 184 P CB 0.728 32.415 31.700 -0.022 0.000 0.879 185 L N 4.750 125.984 121.223 0.019 0.000 2.423 185 L HA 0.169 4.509 4.340 0.000 0.000 0.249 185 L C 1.728 178.614 176.870 0.026 0.000 1.276 185 L CA -0.280 54.583 54.840 0.038 0.000 1.199 185 L CB -0.560 41.533 42.059 0.058 0.000 1.407 185 L HN 0.315 nan 8.230 nan 0.000 0.410 186 L N 0.280 121.479 121.223 -0.040 0.000 2.191 186 L HA -0.175 4.165 4.340 0.000 0.000 0.212 186 L C 2.631 179.575 176.870 0.123 0.000 1.103 186 L CA 1.239 56.011 54.840 -0.113 0.000 0.769 186 L CB -0.408 41.312 42.059 -0.565 0.000 0.908 186 L HN 0.721 nan 8.230 nan 0.000 0.438 187 S N -0.709 115.054 115.700 0.105 0.000 2.507 187 S HA -0.167 4.303 4.470 0.000 0.000 0.235 187 S C 1.539 176.216 174.600 0.128 0.000 0.988 187 S CA 0.674 58.959 58.200 0.142 0.000 0.944 187 S CB -0.156 63.109 63.200 0.108 0.000 0.762 187 S HN 0.579 nan 8.310 nan 0.000 0.526 188 Q N 0.592 120.461 119.800 0.116 0.000 2.179 188 Q HA 0.320 4.660 4.340 0.000 0.000 0.213 188 Q C -0.834 175.226 176.000 0.100 0.000 0.833 188 Q CA -0.233 55.628 55.803 0.095 0.000 0.990 188 Q CB 1.125 29.909 28.738 0.078 0.000 1.132 188 Q HN 0.378 nan 8.270 nan 0.000 0.493 189 V N 3.558 123.558 119.914 0.144 0.000 2.405 189 V HA 0.157 4.277 4.120 0.000 0.000 0.264 189 V C -2.146 174.001 176.094 0.088 0.000 1.048 189 V CA -1.646 60.735 62.300 0.135 0.000 0.966 189 V CB 0.174 32.130 31.823 0.221 0.000 1.015 189 V HN 0.079 nan 8.190 nan 0.000 0.477 190 P HA 0.204 nan 4.420 nan 0.000 0.262 190 P C 0.987 178.295 177.300 0.013 0.000 1.199 190 P CA 1.125 64.244 63.100 0.033 0.000 0.763 190 P CB 0.512 32.230 31.700 0.029 0.000 0.790 191 G N 1.791 110.588 108.800 -0.005 0.000 2.162 191 G HA2 -0.139 3.821 3.960 0.000 0.000 0.260 191 G HA3 -0.139 3.821 3.960 0.000 0.000 0.260 191 G C -0.014 174.845 174.900 -0.068 0.000 0.976 191 G CA 0.123 45.206 45.100 -0.028 0.000 0.655 191 G HN 0.791 nan 8.290 nan 0.000 0.533 192 V N -3.062 116.795 119.914 -0.095 0.000 2.789 192 V HA 0.964 5.084 4.120 0.000 0.000 0.311 192 V C -0.202 175.671 176.094 -0.369 0.000 1.073 192 V CA -0.018 62.134 62.300 -0.246 0.000 0.921 192 V CB 2.143 33.807 31.823 -0.265 0.000 1.009 192 V HN 0.693 nan 8.190 nan 0.000 0.426 193 S N 3.426 118.796 115.700 -0.550 0.000 2.599 193 S HA 0.934 5.404 4.470 0.000 0.000 0.294 193 S C -1.279 172.882 174.600 -0.731 0.000 1.094 193 S CA -0.351 57.586 58.200 -0.439 0.000 0.931 193 S CB 1.657 64.745 63.200 -0.186 0.000 1.093 193 S HN 0.726 nan 8.310 nan 0.000 0.488 194 F N 0.420 120.355 119.950 -0.025 0.000 2.565 194 F HA 0.427 4.955 4.527 0.001 0.000 0.313 194 F C 0.803 176.573 175.800 -0.050 0.000 1.091 194 F CA -0.769 57.206 58.000 -0.041 0.000 0.915 194 F CB 1.520 40.483 39.000 -0.061 0.000 1.208 194 F HN 0.336 nan 8.300 nan 0.000 0.453 195 T N 1.397 116.027 114.554 0.127 0.000 2.903 195 T HA 0.014 4.364 4.350 0.000 0.000 0.314 195 T C 1.302 176.015 174.700 0.021 0.000 1.078 195 T CA 0.040 62.174 62.100 0.057 0.000 1.114 195 T CB 0.593 69.483 68.868 0.037 0.000 0.987 195 T HN 0.694 nan 8.240 nan 0.000 0.548 196 E N 1.139 121.331 120.200 -0.013 0.000 2.077 196 E HA -0.211 4.139 4.350 0.000 0.000 0.193 196 E C 2.128 178.671 176.600 -0.096 0.000 0.989 196 E CA 0.937 57.296 56.400 -0.068 0.000 0.800 196 E CB -0.018 29.672 29.700 -0.016 0.000 0.746 196 E HN 0.459 nan 8.360 nan 0.000 0.452 197 Q N 1.249 121.024 119.800 -0.042 0.000 2.096 197 Q HA -0.197 4.143 4.340 0.000 0.000 0.204 197 Q C 1.619 177.585 176.000 -0.057 0.000 0.982 197 Q CA 1.662 57.441 55.803 -0.039 0.000 0.850 197 Q CB 0.018 28.747 28.738 -0.014 0.000 0.901 197 Q HN 0.303 nan 8.270 nan 0.000 0.422 198 E N -1.148 119.034 120.200 -0.029 0.000 2.051 198 E HA -0.143 4.207 4.350 0.000 0.000 0.192 198 E C 1.987 178.511 176.600 -0.127 0.000 0.991 198 E CA 1.348 57.743 56.400 -0.008 0.000 0.799 198 E CB -0.046 29.735 29.700 0.135 0.000 0.748 198 E HN 0.165 nan 8.360 nan 0.000 0.449 199 V N 1.451 121.233 119.914 -0.219 0.000 2.324 199 V HA -0.327 3.793 4.120 0.000 0.000 0.250 199 V C 2.292 178.077 176.094 -0.515 0.000 1.060 199 V CA 2.030 64.046 62.300 -0.472 0.000 1.042 199 V CB -0.719 30.720 31.823 -0.639 0.000 0.650 199 V HN 0.348 nan 8.190 nan 0.000 0.450 200 A N -0.284 122.302 122.820 -0.390 0.000 1.897 200 A HA -0.194 4.126 4.320 0.000 0.000 0.215 200 A C 1.991 179.532 177.584 -0.071 0.000 1.181 200 A CA 1.819 53.751 52.037 -0.174 0.000 0.620 200 A CB -0.553 18.419 19.000 -0.047 0.000 0.821 200 A HN 0.544 nan 8.150 nan 0.000 0.443 201 D N 0.184 120.533 120.400 -0.086 0.000 2.097 201 D HA -0.101 4.539 4.640 0.000 0.000 0.197 201 D C 1.994 178.245 176.300 -0.082 0.000 0.984 201 D CA 0.906 54.865 54.000 -0.069 0.000 0.826 201 D CB -0.449 40.314 40.800 -0.061 0.000 0.973 201 D HN 0.384 nan 8.370 nan 0.000 0.460 202 L N 0.684 121.844 121.223 -0.105 0.000 2.012 202 L HA -0.181 4.159 4.340 0.000 0.000 0.210 202 L C 2.484 179.325 176.870 -0.047 0.000 1.073 202 L CA 1.287 56.075 54.840 -0.088 0.000 0.748 202 L CB -0.583 41.380 42.059 -0.159 0.000 0.891 202 L HN 0.082 nan 8.230 nan 0.000 0.431 203 T N -0.774 113.738 114.554 -0.071 0.000 2.652 203 T HA -0.255 4.095 4.350 0.000 0.000 0.267 203 T C 1.892 176.615 174.700 0.039 0.000 1.039 203 T CA 1.711 63.819 62.100 0.012 0.000 1.153 203 T CB -0.121 68.812 68.868 0.109 0.000 0.863 203 T HN 0.091 nan 8.240 nan 0.000 0.428 204 K N 1.188 121.604 120.400 0.027 0.000 2.057 204 K HA -0.005 4.315 4.320 0.000 0.000 0.207 204 K C 2.366 178.960 176.600 -0.010 0.000 1.049 204 K CA 1.259 57.554 56.287 0.013 0.000 0.931 204 K CB -0.194 32.309 32.500 0.005 0.000 0.714 204 K HN 0.129 nan 8.250 nan 0.000 0.440 205 R N 0.127 120.602 120.500 -0.041 0.000 2.081 205 R HA -0.076 4.264 4.340 0.000 0.000 0.235 205 R C 2.223 178.553 176.300 0.051 0.000 1.131 205 R CA 1.834 57.879 56.100 -0.092 0.000 0.960 205 R CB -0.346 29.787 30.300 -0.279 0.000 0.856 205 R HN 0.250 nan 8.270 nan 0.000 0.436 206 I N 0.784 121.448 120.570 0.158 0.000 2.226 206 I HA -0.308 3.862 4.170 0.000 0.000 0.245 206 I C 2.344 178.521 176.117 0.099 0.000 1.100 206 I CA 1.498 62.937 61.300 0.230 0.000 1.374 206 I CB -0.259 37.833 38.000 0.154 0.000 1.057 206 I HN 0.267 nan 8.210 nan 0.000 0.413 207 Q N 0.378 120.205 119.800 0.046 0.000 2.291 207 Q HA -0.091 4.249 4.340 0.000 0.000 0.205 207 Q C 0.933 176.926 176.000 -0.012 0.000 0.970 207 Q CA 0.883 56.688 55.803 0.003 0.000 0.876 207 Q CB -0.033 28.706 28.738 0.002 0.000 0.935 207 Q HN 0.543 nan 8.270 nan 0.000 0.455 208 N N -0.678 118.024 118.700 0.003 0.000 2.234 208 N HA 0.179 4.919 4.740 0.000 0.000 0.227 208 N C 0.587 176.099 175.510 0.003 0.000 1.151 208 N CA 0.289 53.332 53.050 -0.011 0.000 0.865 208 N CB 0.882 39.356 38.487 -0.021 0.000 1.066 208 N HN 0.113 nan 8.380 nan 0.000 0.515 209 A N 0.678 123.526 122.820 0.047 0.000 1.969 209 A HA 0.048 4.369 4.320 0.000 0.000 0.218 209 A C 2.254 179.868 177.584 0.049 0.000 1.169 209 A CA 1.670 53.767 52.037 0.101 0.000 0.635 209 A CB -0.769 18.383 19.000 0.252 0.000 0.810 209 A HN 0.300 nan 8.150 nan 0.000 0.445 210 G N -0.696 108.105 108.800 0.001 0.000 2.421 210 G HA2 -0.179 3.781 3.960 0.000 0.000 0.216 210 G HA3 -0.179 3.781 3.960 0.000 0.000 0.216 210 G C 1.567 176.458 174.900 -0.015 0.000 1.171 210 G CA 1.651 46.738 45.100 -0.021 0.000 0.775 210 G HN 0.424 nan 8.290 nan 0.000 0.543 211 T N 0.451 114.994 114.554 -0.019 0.000 2.720 211 T HA -0.121 4.229 4.350 0.000 0.000 0.268 211 T C 2.065 176.758 174.700 -0.012 0.000 1.037 211 T CA 1.491 63.580 62.100 -0.018 0.000 1.144 211 T CB -0.219 68.635 68.868 -0.023 0.000 0.864 211 T HN 0.555 nan 8.240 nan 0.000 0.444 212 E N 0.440 120.635 120.200 -0.007 0.000 2.097 212 E HA -0.169 4.181 4.350 0.000 0.000 0.196 212 E C 2.116 178.719 176.600 0.004 0.000 1.000 212 E CA 1.280 57.677 56.400 -0.006 0.000 0.804 212 E CB -0.086 29.611 29.700 -0.005 0.000 0.740 212 E HN 0.315 nan 8.360 nan 0.000 0.454 213 V N 0.226 120.148 119.914 0.013 0.000 2.283 213 V HA -0.213 3.907 4.120 0.000 0.000 0.243 213 V C 2.470 178.565 176.094 0.003 0.000 1.039 213 V CA 1.340 63.648 62.300 0.013 0.000 1.016 213 V CB -0.326 31.507 31.823 0.017 0.000 0.650 213 V HN 0.194 nan 8.190 nan 0.000 0.449 214 V N 0.300 120.212 119.914 -0.002 0.000 2.317 214 V HA -0.362 3.758 4.120 0.000 0.000 0.251 214 V C 2.434 178.524 176.094 -0.006 0.000 1.065 214 V CA 2.471 64.767 62.300 -0.006 0.000 1.049 214 V CB -0.761 31.056 31.823 -0.010 0.000 0.651 214 V HN 0.654 nan 8.190 nan 0.000 0.450 215 E N -0.036 120.160 120.200 -0.007 0.000 2.107 215 E HA -0.099 4.251 4.350 0.000 0.000 0.191 215 E C 2.248 178.844 176.600 -0.006 0.000 0.982 215 E CA 1.146 57.541 56.400 -0.008 0.000 0.809 215 E CB -0.299 29.394 29.700 -0.012 0.000 0.756 215 E HN 0.618 nan 8.360 nan 0.000 0.459 216 A N 1.336 124.154 122.820 -0.004 0.000 2.067 216 A HA -0.091 4.229 4.320 0.000 0.000 0.217 216 A C 1.819 179.402 177.584 -0.001 0.000 1.156 216 A CA 0.778 52.814 52.037 -0.002 0.000 0.683 216 A CB -0.071 18.929 19.000 0.001 0.000 0.808 216 A HN -0.014 nan 8.150 nan 0.000 0.455 217 K N -0.632 119.767 120.400 -0.001 0.000 2.486 217 K HA 0.249 4.569 4.320 0.000 0.000 0.194 217 K C 0.746 177.345 176.600 -0.002 0.000 1.033 217 K CA 0.484 56.771 56.287 -0.001 0.000 1.004 217 K CB -0.249 32.251 32.500 -0.000 0.000 0.798 217 K HN 0.541 nan 8.250 nan 0.000 0.495 218 A N 1.002 123.820 122.820 -0.003 0.000 2.462 218 A HA -0.212 4.109 4.320 0.000 0.000 0.294 218 A C 1.020 178.602 177.584 -0.004 0.000 1.461 218 A CA 1.015 53.050 52.037 -0.004 0.000 0.765 218 A CB -2.230 16.768 19.000 -0.004 0.000 1.071 218 A HN 0.663 nan 8.150 nan 0.000 0.401 219 G N -2.634 106.164 108.800 -0.004 0.000 2.175 219 G HA2 0.050 4.010 3.960 0.000 0.000 0.244 219 G HA3 0.050 4.010 3.960 0.000 0.000 0.244 219 G C 1.567 176.465 174.900 -0.004 0.000 0.982 219 G CA 1.031 46.129 45.100 -0.004 0.000 0.641 219 G HN 2.243 nan 8.290 nan 0.000 0.527 220 G N -0.185 108.613 108.800 -0.003 0.000 3.141 220 G HA2 0.610 4.570 3.960 0.000 0.000 0.218 220 G HA3 0.610 4.570 3.960 0.000 0.000 0.218 220 G C 1.166 176.064 174.900 -0.003 0.000 1.170 220 G CA 1.486 46.584 45.100 -0.003 0.000 0.769 220 G HN 2.023 nan 8.290 nan 0.000 0.546 221 G N -0.494 108.304 108.800 -0.004 0.000 2.409 221 G HA2 0.278 4.238 3.960 0.000 0.000 0.421 221 G HA3 0.278 4.238 3.960 0.000 0.000 0.421 221 G C 0.087 174.984 174.900 -0.004 0.000 1.259 221 G CA 0.017 45.114 45.100 -0.004 0.000 1.011 221 G HN 1.172 nan 8.290 nan 0.000 0.497 222 S N -0.468 115.229 115.700 -0.005 0.000 2.718 222 S HA 0.864 5.334 4.470 0.000 0.000 0.292 222 S C 0.776 175.375 174.600 -0.002 0.000 1.125 222 S CA 0.550 58.747 58.200 -0.006 0.000 1.013 222 S CB 1.238 64.431 63.200 -0.011 0.000 1.192 222 S HN 2.443 nan 8.310 nan 0.000 0.535 223 A N 0.715 123.535 122.820 -0.001 0.000 2.524 223 A HA 0.483 4.804 4.320 0.000 0.000 0.250 223 A C 1.134 178.721 177.584 0.005 0.000 1.078 223 A CA 0.253 52.292 52.037 0.004 0.000 0.761 223 A CB -0.619 18.385 19.000 0.006 0.000 1.012 223 A HN 1.096 nan 8.150 nan 0.000 0.500 224 T N 0.293 114.851 114.554 0.006 0.000 3.232 224 T HA 0.118 4.468 4.350 0.000 0.000 0.259 224 T C 1.598 176.302 174.700 0.006 0.000 0.987 224 T CA 0.571 62.674 62.100 0.005 0.000 1.096 224 T CB -0.583 68.287 68.868 0.002 0.000 1.131 224 T HN 0.299 nan 8.240 nan 0.000 0.445 225 L N 2.551 123.778 121.223 0.006 0.000 2.044 225 L HA 0.028 4.368 4.340 0.000 0.000 0.205 225 L C 3.189 180.063 176.870 0.006 0.000 1.075 225 L CA 1.627 56.470 54.840 0.006 0.000 0.747 225 L CB -0.798 41.264 42.059 0.006 0.000 0.903 225 L HN 0.479 nan 8.230 nan 0.000 0.435 226 S N -0.302 115.401 115.700 0.006 0.000 2.382 226 S HA -0.238 4.232 4.470 0.000 0.000 0.228 226 S C 1.953 176.556 174.600 0.004 0.000 1.027 226 S CA 1.289 59.490 58.200 0.002 0.000 0.991 226 S CB -0.422 62.778 63.200 -0.000 0.000 0.823 226 S HN 0.279 nan 8.310 nan 0.000 0.469 227 M N 2.949 122.555 119.600 0.010 0.000 2.156 227 M HA 0.223 4.703 4.480 0.000 0.000 0.264 227 M C 2.096 178.406 176.300 0.017 0.000 1.067 227 M CA 1.536 56.846 55.300 0.016 0.000 1.131 227 M CB -1.371 31.241 32.600 0.020 0.000 1.368 227 M HN 0.353 nan 8.290 nan 0.000 0.416 228 G N -0.762 108.046 108.800 0.014 0.000 2.440 228 G HA2 -0.307 3.653 3.960 0.000 0.000 0.218 228 G HA3 -0.307 3.653 3.960 0.000 0.000 0.218 228 G C 1.408 176.318 174.900 0.017 0.000 1.154 228 G CA 1.189 46.299 45.100 0.016 0.000 0.767 228 G HN 0.540 nan 8.290 nan 0.000 0.552 229 Q N 0.716 120.523 119.800 0.012 0.000 2.030 229 Q HA 0.015 4.355 4.340 0.000 0.000 0.204 229 Q C 2.743 178.752 176.000 0.015 0.000 0.986 229 Q CA 2.261 58.070 55.803 0.010 0.000 0.843 229 Q CB -0.690 28.049 28.738 0.003 0.000 0.904 229 Q HN 0.373 nan 8.270 nan 0.000 0.420 230 A N 0.269 123.097 122.820 0.013 0.000 1.883 230 A HA -0.147 4.173 4.320 0.000 0.000 0.217 230 A C 2.294 179.906 177.584 0.048 0.000 1.186 230 A CA 2.172 54.220 52.037 0.018 0.000 0.624 230 A CB -1.293 17.710 19.000 0.005 0.000 0.822 230 A HN 0.565 nan 8.150 nan 0.000 0.444 231 A N -0.564 122.285 122.820 0.048 0.000 1.969 231 A HA 0.264 4.584 4.320 0.000 0.000 0.218 231 A C 2.440 180.082 177.584 0.097 0.000 1.169 231 A CA 1.792 53.879 52.037 0.082 0.000 0.635 231 A CB -0.819 18.214 19.000 0.055 0.000 0.810 231 A HN 0.990 nan 8.150 nan 0.000 0.445 232 A N 0.077 122.929 122.820 0.053 0.000 1.873 232 A HA -0.143 4.177 4.320 0.000 0.000 0.215 232 A C 2.234 179.828 177.584 0.018 0.000 1.186 232 A CA 1.641 53.695 52.037 0.028 0.000 0.616 232 A CB -0.558 18.451 19.000 0.015 0.000 0.823 232 A HN 0.548 nan 8.150 nan 0.000 0.442 233 R N -1.662 118.856 120.500 0.030 0.000 2.096 233 R HA -0.215 4.125 4.340 0.000 0.000 0.240 233 R C 1.959 178.272 176.300 0.022 0.000 1.139 233 R CA 2.182 58.296 56.100 0.023 0.000 0.952 233 R CB -0.508 29.812 30.300 0.035 0.000 0.854 233 R HN 0.481 nan 8.270 nan 0.000 0.436 234 F N 0.556 120.465 119.950 -0.068 0.000 2.113 234 F HA 0.048 4.575 4.527 -0.000 0.000 0.297 234 F C 2.136 177.866 175.800 -0.117 0.000 1.103 234 F CA 1.912 59.850 58.000 -0.103 0.000 1.248 234 F CB -0.834 38.098 39.000 -0.113 0.000 0.999 234 F HN 0.123 nan 8.300 nan 0.000 0.475 235 G N 0.570 109.283 108.800 -0.146 0.000 2.418 235 G HA2 -0.222 3.738 3.960 0.000 0.000 0.217 235 G HA3 -0.222 3.738 3.960 0.000 0.000 0.217 235 G C 1.755 176.525 174.900 -0.215 0.000 1.158 235 G CA 1.127 46.108 45.100 -0.200 0.000 0.771 235 G HN 0.427 nan 8.290 nan 0.000 0.545 236 L N 0.725 121.860 121.223 -0.146 0.000 2.093 236 L HA -0.057 4.283 4.340 0.000 0.000 0.208 236 L C 3.168 179.942 176.870 -0.160 0.000 1.085 236 L CA 0.989 55.757 54.840 -0.121 0.000 0.755 236 L CB -0.356 41.660 42.059 -0.070 0.000 0.904 236 L HN 0.148 nan 8.230 nan 0.000 0.435 237 S N 0.208 115.776 115.700 -0.221 0.000 2.353 237 S HA -0.166 4.304 4.470 0.000 0.000 0.222 237 S C 1.998 176.404 174.600 -0.324 0.000 1.035 237 S CA 1.342 59.390 58.200 -0.254 0.000 1.025 237 S CB -0.359 62.672 63.200 -0.282 0.000 0.902 237 S HN 0.269 nan 8.310 nan 0.000 0.440 238 L N 1.001 121.916 121.223 -0.513 0.000 2.012 238 L HA -0.134 4.206 4.340 0.000 0.000 0.210 238 L C 2.380 179.115 176.870 -0.225 0.000 1.073 238 L CA 0.966 55.544 54.840 -0.437 0.000 0.748 238 L CB -0.695 41.035 42.059 -0.549 0.000 0.891 238 L HN 0.191 nan 8.230 nan 0.000 0.431 239 V N -0.312 119.490 119.914 -0.186 0.000 2.233 239 V HA -0.348 3.772 4.120 0.000 0.000 0.247 239 V C 2.616 178.658 176.094 -0.086 0.000 1.050 239 V CA 1.946 64.182 62.300 -0.107 0.000 1.010 239 V CB -0.604 31.169 31.823 -0.083 0.000 0.637 239 V HN 0.398 nan 8.190 nan 0.000 0.444 240 R N -0.230 120.214 120.500 -0.093 0.000 2.113 240 R HA -0.234 4.106 4.340 0.000 0.000 0.244 240 R C 2.372 178.635 176.300 -0.062 0.000 1.142 240 R CA 1.809 57.867 56.100 -0.069 0.000 0.953 240 R CB -0.645 29.612 30.300 -0.071 0.000 0.860 240 R HN 0.578 nan 8.270 nan 0.000 0.438 241 A N 0.646 123.418 122.820 -0.080 0.000 1.930 241 A HA -0.099 4.221 4.320 0.000 0.000 0.217 241 A C 2.135 179.696 177.584 -0.039 0.000 1.175 241 A CA 1.049 53.051 52.037 -0.058 0.000 0.627 241 A CB -0.427 18.530 19.000 -0.073 0.000 0.815 241 A HN 0.205 nan 8.150 nan 0.000 0.443 242 L N -0.889 120.306 121.223 -0.046 0.000 2.141 242 L HA -0.205 4.135 4.340 0.000 0.000 0.209 242 L C 2.533 179.391 176.870 -0.019 0.000 1.094 242 L CA 1.216 56.041 54.840 -0.025 0.000 0.763 242 L CB -0.454 41.589 42.059 -0.026 0.000 0.908 242 L HN 0.470 nan 8.230 nan 0.000 0.437 243 Q N -0.375 119.410 119.800 -0.025 0.000 2.482 243 Q HA 0.008 4.348 4.340 0.000 0.000 0.209 243 Q C 1.414 177.405 176.000 -0.015 0.000 0.961 243 Q CA 0.635 56.426 55.803 -0.019 0.000 0.945 243 Q CB 0.280 29.005 28.738 -0.021 0.000 1.012 243 Q HN 0.632 nan 8.270 nan 0.000 0.515 244 G N 1.221 110.012 108.800 -0.015 0.000 2.179 244 G HA2 -0.283 3.677 3.960 0.000 0.000 0.220 244 G HA3 -0.283 3.677 3.960 0.000 0.000 0.220 244 G C -0.065 174.828 174.900 -0.011 0.000 0.990 244 G CA 0.029 45.123 45.100 -0.010 0.000 0.646 244 G HN 0.394 nan 8.290 nan 0.000 0.517 245 E N 0.833 121.023 120.200 -0.016 0.000 2.413 245 E HA 0.356 4.706 4.350 0.000 0.000 0.263 245 E C 0.187 176.779 176.600 -0.013 0.000 1.015 245 E CA 0.070 56.460 56.400 -0.016 0.000 0.916 245 E CB 0.333 30.019 29.700 -0.023 0.000 0.947 245 E HN 0.283 nan 8.360 nan 0.000 0.440 246 Q N 1.779 121.574 119.800 -0.008 0.000 2.257 246 Q HA 0.337 4.677 4.340 0.000 0.000 0.262 246 Q C 0.455 176.454 176.000 -0.002 0.000 0.997 246 Q CA 0.092 55.893 55.803 -0.003 0.000 0.873 246 Q CB 1.788 30.526 28.738 0.000 0.000 1.312 246 Q HN 0.932 nan 8.270 nan 0.000 0.450 247 G N 0.480 109.282 108.800 0.003 0.000 2.153 247 G HA2 -0.249 3.711 3.960 0.000 0.000 0.252 247 G HA3 -0.249 3.711 3.960 0.000 0.000 0.252 247 G C 0.021 174.924 174.900 0.004 0.000 0.994 247 G CA 0.276 45.381 45.100 0.007 0.000 0.698 247 G HN 0.371 nan 8.290 nan 0.000 0.521 248 V N 0.689 120.600 119.914 -0.005 0.000 2.415 248 V HA 0.423 4.543 4.120 0.000 0.000 0.267 248 V C 0.637 176.732 176.094 0.001 0.000 1.042 248 V CA -0.209 62.082 62.300 -0.016 0.000 1.000 248 V CB 1.365 33.161 31.823 -0.044 0.000 1.015 248 V HN 0.251 nan 8.190 nan 0.000 0.478 249 V N 5.471 125.393 119.914 0.014 0.000 2.444 249 V HA 0.570 4.690 4.120 0.000 0.000 0.294 249 V C -0.235 175.892 176.094 0.054 0.000 1.022 249 V CA -0.552 61.772 62.300 0.041 0.000 0.850 249 V CB 1.924 33.774 31.823 0.045 0.000 0.992 249 V HN 0.814 nan 8.190 nan 0.000 0.426 250 E N 1.924 122.179 120.200 0.092 0.000 2.293 250 E HA 0.408 4.758 4.350 0.000 0.000 0.270 250 E C -1.147 175.541 176.600 0.148 0.000 0.879 250 E CA -0.486 55.996 56.400 0.136 0.000 0.756 250 E CB 2.242 32.087 29.700 0.242 0.000 1.208 250 E HN 0.632 nan 8.360 nan 0.000 0.428 251 C N 1.848 121.212 119.300 0.107 0.000 2.637 251 C HA 0.733 5.194 4.460 0.000 0.000 0.418 251 C C 0.577 175.601 174.990 0.058 0.000 1.319 251 C CA -0.050 59.021 59.018 0.087 0.000 1.949 251 C CB -0.763 27.004 27.740 0.045 0.000 2.639 251 C HN 0.687 nan 8.230 nan 0.000 0.594 252 A N 2.324 125.201 122.820 0.095 0.000 2.612 252 A HA 0.607 4.927 4.320 0.000 0.000 0.293 252 A C -1.590 176.095 177.584 0.169 0.000 1.075 252 A CA -0.510 51.557 52.037 0.050 0.000 0.680 252 A CB 0.538 19.572 19.000 0.058 0.000 1.279 252 A HN 0.745 nan 8.150 nan 0.000 0.411 253 Y N 1.823 122.118 120.300 -0.008 0.000 2.452 253 Y HA 0.478 5.028 4.550 0.000 0.000 0.348 253 Y C 0.088 176.078 175.900 0.150 0.000 0.985 253 Y CA 0.346 58.471 58.100 0.042 0.000 1.214 253 Y CB 0.635 39.073 38.460 -0.037 0.000 1.136 253 Y HN 0.987 nan 8.280 nan 0.000 0.523 254 V N 2.452 122.374 119.914 0.014 0.000 3.130 254 V HA 0.519 4.639 4.120 0.000 0.000 0.310 254 V C -0.815 175.297 176.094 0.029 0.000 1.158 254 V CA -1.415 60.914 62.300 0.048 0.000 1.029 254 V CB 1.918 33.760 31.823 0.032 0.000 1.057 254 V HN 0.659 nan 8.190 nan 0.000 0.436 255 E N 0.746 120.953 120.200 0.010 0.000 2.180 255 E HA 0.590 4.940 4.350 0.000 0.000 0.283 255 E C 0.217 176.730 176.600 -0.146 0.000 1.061 255 E CA 0.431 56.682 56.400 -0.247 0.000 0.861 255 E CB 0.887 30.396 29.700 -0.317 0.000 1.056 255 E HN 1.087 nan 8.360 nan 0.000 0.407 256 G N 2.894 111.615 108.800 -0.132 0.000 3.211 256 G HA2 0.025 3.985 3.960 0.000 0.000 0.167 256 G HA3 0.025 3.985 3.960 0.000 0.000 0.167 256 G C 0.219 175.055 174.900 -0.107 0.000 1.212 256 G CA 0.079 45.134 45.100 -0.075 0.000 0.928 256 G HN 0.671 nan 8.290 nan 0.000 0.607 257 D N -1.320 119.024 120.400 -0.093 0.000 2.310 257 D HA 0.168 4.808 4.640 0.000 0.000 0.212 257 D C 1.687 177.899 176.300 -0.147 0.000 0.965 257 D CA 1.293 55.224 54.000 -0.115 0.000 0.879 257 D CB -0.401 40.332 40.800 -0.111 0.000 0.921 257 D HN 1.422 nan 8.370 nan 0.000 0.510 258 G N 0.383 109.086 108.800 -0.162 0.000 2.136 258 G HA2 -0.430 3.530 3.960 0.000 0.000 0.242 258 G HA3 -0.430 3.530 3.960 0.000 0.000 0.242 258 G C 0.782 175.548 174.900 -0.224 0.000 0.989 258 G CA 0.634 45.635 45.100 -0.165 0.000 0.682 258 G HN 0.549 nan 8.290 nan 0.000 0.522 259 Q N -1.313 118.273 119.800 -0.357 0.000 2.135 259 Q HA -0.113 4.227 4.340 0.000 0.000 0.204 259 Q C 1.971 177.546 176.000 -0.708 0.000 0.981 259 Q CA 2.325 57.771 55.803 -0.594 0.000 0.856 259 Q CB -0.108 28.128 28.738 -0.836 0.000 0.902 259 Q HN 0.752 nan 8.270 nan 0.000 0.425 260 Y N -1.516 118.608 120.300 -0.293 0.000 2.594 260 Y HA 0.532 5.082 4.550 0.000 0.000 0.283 260 Y C 0.555 176.418 175.900 -0.063 0.000 1.140 260 Y CA 0.148 58.098 58.100 -0.249 0.000 1.261 260 Y CB 0.641 38.751 38.460 -0.583 0.000 1.358 260 Y HN 0.159 nan 8.280 nan 0.000 0.513 261 A N -0.500 122.394 122.820 0.123 0.000 2.599 261 A HA 0.523 4.844 4.320 0.000 0.000 0.290 261 A C 0.602 178.223 177.584 0.063 0.000 1.101 261 A CA -0.453 51.674 52.037 0.150 0.000 0.674 261 A CB 0.788 19.965 19.000 0.297 0.000 1.277 261 A HN 0.106 nan 8.150 nan 0.000 0.419 262 R N -0.456 120.046 120.500 0.004 0.000 2.091 262 R HA -0.004 4.336 4.340 0.000 0.000 0.238 262 R C -0.553 175.482 176.300 -0.442 0.000 1.136 262 R CA 1.793 57.756 56.100 -0.229 0.000 0.959 262 R CB -0.259 29.872 30.300 -0.282 0.000 0.856 262 R HN 0.536 nan 8.270 nan 0.000 0.437 263 F N -0.553 119.367 119.950 -0.051 0.000 2.469 263 F HA 0.485 5.012 4.527 0.000 0.000 0.332 263 F C -0.638 175.051 175.800 -0.184 0.000 1.103 263 F CA -0.871 56.935 58.000 -0.324 0.000 0.979 263 F CB 1.720 40.270 39.000 -0.749 0.000 1.137 263 F HN -0.133 nan 8.300 nan 0.000 0.463 264 F N 1.225 121.053 119.950 -0.203 0.000 2.635 264 F HA 0.374 4.901 4.527 -0.000 0.000 0.314 264 F C -0.743 175.144 175.800 0.145 0.000 1.119 264 F CA -0.646 57.406 58.000 0.087 0.000 1.000 264 F CB 1.660 40.744 39.000 0.140 0.000 1.278 264 F HN 0.309 nan 8.300 nan 0.000 0.446 265 S N 5.014 120.616 115.700 -0.165 0.000 2.489 265 S HA 0.574 5.044 4.470 0.000 0.000 0.277 265 S C -0.794 173.799 174.600 -0.011 0.000 1.230 265 S CA -0.227 57.966 58.200 -0.012 0.000 1.053 265 S CB 0.374 63.559 63.200 -0.025 0.000 0.955 265 S HN 0.746 nan 8.310 nan 0.000 0.488 266 Q N 3.655 123.553 119.800 0.163 0.000 2.565 266 Q HA 0.631 4.971 4.340 0.000 0.000 0.294 266 Q C -3.196 172.901 176.000 0.162 0.000 1.005 266 Q CA -2.603 53.330 55.803 0.215 0.000 0.771 266 Q CB 1.037 29.976 28.738 0.334 0.000 1.486 266 Q HN 0.283 nan 8.270 nan 0.000 0.422 267 P HA 0.205 nan 4.420 nan 0.000 0.271 267 P C -1.118 176.263 177.300 0.135 0.000 1.216 267 P CA 0.102 63.276 63.100 0.124 0.000 0.771 267 P CB 0.412 32.174 31.700 0.103 0.000 0.864 268 L N 3.042 124.350 121.223 0.142 0.000 2.385 268 L HA 0.472 4.812 4.340 0.000 0.000 0.273 268 L C -0.291 176.651 176.870 0.120 0.000 0.990 268 L CA -1.172 53.762 54.840 0.155 0.000 0.821 268 L CB 1.821 44.023 42.059 0.238 0.000 1.279 268 L HN 0.210 nan 8.230 nan 0.000 0.412 269 L N 3.510 124.792 121.223 0.099 0.000 2.290 269 L HA 0.464 4.804 4.340 0.000 0.000 0.284 269 L C -0.803 176.118 176.870 0.085 0.000 1.078 269 L CA 0.087 54.971 54.840 0.073 0.000 0.815 269 L CB 0.828 42.919 42.059 0.054 0.000 1.162 269 L HN 0.364 nan 8.230 nan 0.000 0.435 270 L N 4.688 125.946 121.223 0.058 0.000 2.344 270 L HA 0.916 5.257 4.340 0.000 0.000 0.272 270 L C 0.561 177.448 176.870 0.029 0.000 1.035 270 L CA 0.154 55.026 54.840 0.052 0.000 0.807 270 L CB 1.468 43.512 42.059 -0.026 0.000 1.237 270 L HN 0.799 nan 8.230 nan 0.000 0.442 271 G N 0.881 109.704 108.800 0.038 0.000 2.815 271 G HA2 0.317 4.277 3.960 0.000 0.000 0.305 271 G HA3 0.317 4.277 3.960 0.000 0.000 0.305 271 G C 0.070 174.981 174.900 0.019 0.000 1.277 271 G CA -0.478 44.634 45.100 0.021 0.000 0.795 271 G HN 0.438 nan 8.290 nan 0.000 0.528 272 K N -0.395 120.013 120.400 0.014 0.000 2.280 272 K HA -0.047 4.273 4.320 0.000 0.000 0.202 272 K C 0.873 177.486 176.600 0.022 0.000 1.047 272 K CA 1.434 57.727 56.287 0.011 0.000 0.942 272 K CB -0.056 32.448 32.500 0.006 0.000 0.739 272 K HN 0.366 nan 8.250 nan 0.000 0.457 273 N N -0.361 118.358 118.700 0.031 0.000 2.275 273 N HA 0.136 4.876 4.740 0.000 0.000 0.236 273 N C 0.136 175.688 175.510 0.070 0.000 1.154 273 N CA 0.132 53.204 53.050 0.037 0.000 0.866 273 N CB 1.613 40.111 38.487 0.017 0.000 1.093 273 N HN 0.228 nan 8.380 nan 0.000 0.515 274 G N 0.059 108.927 108.800 0.114 0.000 2.603 274 G HA2 -0.289 3.671 3.960 0.000 0.000 0.245 274 G HA3 -0.289 3.671 3.960 0.000 0.000 0.245 274 G C -0.431 174.615 174.900 0.244 0.000 1.195 274 G CA -0.426 44.822 45.100 0.247 0.000 0.953 274 G HN 0.069 nan 8.290 nan 0.000 0.566 275 V N 2.074 122.149 119.914 0.270 0.000 2.475 275 V HA 0.312 4.432 4.120 0.000 0.000 0.292 275 V C 1.519 177.671 176.094 0.097 0.000 1.003 275 V CA 1.960 64.377 62.300 0.196 0.000 1.120 275 V CB 1.161 33.059 31.823 0.124 0.000 0.937 275 V HN 0.832 nan 8.190 nan 0.000 0.476 276 E N 3.814 124.067 120.200 0.088 0.000 2.216 276 E HA 0.072 4.422 4.350 0.000 0.000 0.192 276 E C 0.716 177.343 176.600 0.044 0.000 0.973 276 E CA 0.573 57.005 56.400 0.052 0.000 0.851 276 E CB 0.454 30.180 29.700 0.044 0.000 0.804 276 E HN 0.810 nan 8.360 nan 0.000 0.477 277 E N -0.320 119.916 120.200 0.059 0.000 2.311 277 E HA 0.252 4.602 4.350 0.000 0.000 0.281 277 E C -1.264 175.380 176.600 0.072 0.000 0.905 277 E CA -0.688 55.742 56.400 0.051 0.000 0.778 277 E CB 0.894 30.620 29.700 0.043 0.000 1.240 277 E HN -0.061 nan 8.360 nan 0.000 0.410 278 R N 3.529 124.067 120.500 0.063 0.000 2.309 278 R HA 0.184 4.524 4.340 0.000 0.000 0.331 278 R C -0.164 176.182 176.300 0.076 0.000 1.116 278 R CA 0.012 56.160 56.100 0.081 0.000 0.970 278 R CB 0.446 30.784 30.300 0.064 0.000 1.024 278 R HN 0.251 nan 8.270 nan 0.000 0.472 279 K N 1.008 121.462 120.400 0.090 0.000 2.202 279 K HA 0.082 4.402 4.320 0.000 0.000 0.264 279 K C 0.443 177.099 176.600 0.093 0.000 1.010 279 K CA -0.241 56.094 56.287 0.081 0.000 0.940 279 K CB 1.040 33.587 32.500 0.079 0.000 0.983 279 K HN 0.342 nan 8.250 nan 0.000 0.475 280 S N 1.515 117.262 115.700 0.079 0.000 2.560 280 S HA 0.009 4.479 4.470 0.000 0.000 0.284 280 S C 1.300 175.965 174.600 0.108 0.000 1.327 280 S CA -0.555 57.697 58.200 0.086 0.000 1.055 280 S CB 0.118 63.356 63.200 0.065 0.000 0.868 280 S HN 0.575 nan 8.310 nan 0.000 0.506 281 I N 2.621 123.272 120.570 0.136 0.000 3.001 281 I HA 0.331 4.502 4.170 0.000 0.000 0.268 281 I C 1.224 177.406 176.117 0.109 0.000 1.267 281 I CA 0.374 61.762 61.300 0.147 0.000 1.472 281 I CB -1.313 36.806 38.000 0.198 0.000 1.089 281 I HN 0.889 nan 8.210 nan 0.000 0.468 282 G N 1.059 109.915 108.800 0.094 0.000 2.642 282 G HA2 -0.233 3.728 3.960 0.000 0.000 0.231 282 G HA3 -0.233 3.728 3.960 0.000 0.000 0.231 282 G C -0.142 174.803 174.900 0.074 0.000 1.338 282 G CA -0.124 45.021 45.100 0.076 0.000 0.883 282 G HN 0.337 nan 8.290 nan 0.000 0.570 283 T N 1.866 116.459 114.554 0.065 0.000 2.761 283 T HA 0.522 4.872 4.350 0.000 0.000 0.296 283 T C 0.763 175.503 174.700 0.067 0.000 0.934 283 T CA -0.054 62.084 62.100 0.062 0.000 1.091 283 T CB 0.329 69.229 68.868 0.054 0.000 0.896 283 T HN 0.546 nan 8.240 nan 0.000 0.515 284 L N 3.018 124.281 121.223 0.067 0.000 2.343 284 L HA 0.471 4.811 4.340 0.000 0.000 0.275 284 L C 1.209 178.123 176.870 0.074 0.000 1.056 284 L CA -0.955 53.927 54.840 0.070 0.000 0.804 284 L CB 1.317 43.410 42.059 0.058 0.000 1.203 284 L HN 0.691 nan 8.230 nan 0.000 0.440 285 S N 1.162 116.917 115.700 0.093 0.000 2.608 285 S HA 0.252 4.722 4.470 0.000 0.000 0.261 285 S C 1.161 175.824 174.600 0.106 0.000 1.314 285 S CA -0.016 58.247 58.200 0.105 0.000 0.992 285 S CB 1.424 64.701 63.200 0.130 0.000 0.935 285 S HN 0.712 nan 8.310 nan 0.000 0.564 286 A N 1.043 123.926 122.820 0.105 0.000 1.940 286 A HA -0.021 4.299 4.320 0.000 0.000 0.219 286 A C 1.854 179.498 177.584 0.099 0.000 1.176 286 A CA 1.726 53.816 52.037 0.087 0.000 0.631 286 A CB -1.178 17.872 19.000 0.083 0.000 0.814 286 A HN 0.982 nan 8.150 nan 0.000 0.446 287 F N 0.786 120.745 119.950 0.014 0.000 2.146 287 F HA -0.110 4.417 4.527 0.000 0.000 0.298 287 F C 2.150 177.951 175.800 0.001 0.000 1.096 287 F CA 2.102 60.106 58.000 0.007 0.000 1.275 287 F CB -0.239 38.764 39.000 0.005 0.000 1.008 287 F HN 0.351 nan 8.300 nan 0.000 0.480 288 E N -0.119 120.213 120.200 0.220 0.000 2.077 288 E HA -0.253 4.097 4.350 0.000 0.000 0.193 288 E C 2.190 178.778 176.600 -0.020 0.000 0.989 288 E CA 1.514 57.976 56.400 0.104 0.000 0.800 288 E CB -0.280 29.502 29.700 0.137 0.000 0.746 288 E HN 0.577 nan 8.360 nan 0.000 0.452 289 Q N 0.446 120.244 119.800 -0.004 0.000 2.061 289 Q HA -0.229 4.111 4.340 0.000 0.000 0.204 289 Q C 2.074 178.035 176.000 -0.066 0.000 0.984 289 Q CA 1.620 57.409 55.803 -0.024 0.000 0.846 289 Q CB -0.230 28.513 28.738 0.008 0.000 0.902 289 Q HN 0.167 nan 8.270 nan 0.000 0.421 290 N N 0.262 118.897 118.700 -0.109 0.000 2.120 290 N HA -0.152 4.588 4.740 0.000 0.000 0.188 290 N C 1.590 176.980 175.510 -0.201 0.000 1.024 290 N CA 1.469 54.428 53.050 -0.151 0.000 0.852 290 N CB -0.160 38.215 38.487 -0.187 0.000 1.003 290 N HN 0.246 nan 8.380 nan 0.000 0.424 291 A N 0.340 122.978 122.820 -0.302 0.000 1.902 291 A HA -0.089 4.232 4.320 0.000 0.000 0.217 291 A C 2.136 179.646 177.584 -0.123 0.000 1.181 291 A CA 1.338 53.218 52.037 -0.261 0.000 0.623 291 A CB -0.956 17.863 19.000 -0.301 0.000 0.818 291 A HN 0.421 nan 8.150 nan 0.000 0.443 292 L N -0.039 121.126 121.223 -0.097 0.000 1.989 292 L HA -0.165 4.175 4.340 0.000 0.000 0.211 292 L C 2.202 179.046 176.870 -0.043 0.000 1.071 292 L CA 2.480 57.275 54.840 -0.075 0.000 0.749 292 L CB -0.681 41.288 42.059 -0.151 0.000 0.890 292 L HN 0.387 nan 8.230 nan 0.000 0.431 293 E N -0.181 119.995 120.200 -0.040 0.000 2.106 293 E HA -0.107 4.244 4.350 0.000 0.000 0.192 293 E C 2.087 178.684 176.600 -0.005 0.000 0.984 293 E CA 1.118 57.517 56.400 -0.002 0.000 0.806 293 E CB -0.661 29.041 29.700 0.004 0.000 0.750 293 E HN 0.660 nan 8.360 nan 0.000 0.458 294 G N 1.522 110.300 108.800 -0.037 0.000 2.498 294 G HA2 -0.211 3.749 3.960 0.000 0.000 0.219 294 G HA3 -0.211 3.749 3.960 0.000 0.000 0.219 294 G C 1.600 176.490 174.900 -0.017 0.000 1.119 294 G CA 1.126 46.204 45.100 -0.036 0.000 0.766 294 G HN 0.343 nan 8.290 nan 0.000 0.552 295 M N -1.466 118.133 119.600 -0.001 0.000 2.367 295 M HA 0.464 4.944 4.480 0.000 0.000 0.256 295 M C 1.788 178.123 176.300 0.059 0.000 1.091 295 M CA 0.553 55.864 55.300 0.019 0.000 1.049 295 M CB 0.064 32.673 32.600 0.014 0.000 1.406 295 M HN -0.065 nan 8.290 nan 0.000 0.498 296 L N 0.737 122.006 121.223 0.077 0.000 2.131 296 L HA -0.147 4.193 4.340 0.000 0.000 0.210 296 L C 1.630 178.563 176.870 0.104 0.000 1.092 296 L CA 1.098 56.011 54.840 0.122 0.000 0.759 296 L CB -0.794 41.344 42.059 0.132 0.000 0.903 296 L HN 0.365 nan 8.230 nan 0.000 0.435 297 D N -0.697 119.744 120.400 0.068 0.000 2.123 297 D HA -0.119 4.521 4.640 0.000 0.000 0.200 297 D C 2.177 178.508 176.300 0.051 0.000 0.976 297 D CA 1.340 55.372 54.000 0.054 0.000 0.831 297 D CB -0.172 40.648 40.800 0.034 0.000 0.974 297 D HN 0.154 nan 8.370 nan 0.000 0.469 298 T N 1.426 116.004 114.554 0.041 0.000 2.635 298 T HA -0.189 4.162 4.350 0.000 0.000 0.267 298 T C 1.943 176.674 174.700 0.052 0.000 1.040 298 T CA 0.916 63.034 62.100 0.030 0.000 1.156 298 T CB -0.476 68.399 68.868 0.013 0.000 0.863 298 T HN 0.040 nan 8.240 nan 0.000 0.430 299 L N 1.045 122.320 121.223 0.088 0.000 2.046 299 L HA -0.057 4.283 4.340 0.000 0.000 0.208 299 L C 2.249 179.218 176.870 0.165 0.000 1.077 299 L CA 1.828 56.751 54.840 0.139 0.000 0.747 299 L CB -0.430 41.753 42.059 0.207 0.000 0.896 299 L HN 0.134 nan 8.230 nan 0.000 0.432 300 K N -0.616 119.872 120.400 0.146 0.000 2.097 300 K HA -0.170 4.150 4.320 0.000 0.000 0.206 300 K C 2.049 178.712 176.600 0.104 0.000 1.049 300 K CA 1.486 57.855 56.287 0.135 0.000 0.933 300 K CB -0.139 32.424 32.500 0.107 0.000 0.717 300 K HN 0.361 nan 8.250 nan 0.000 0.442 301 K N 0.824 121.267 120.400 0.072 0.000 2.057 301 K HA -0.146 4.174 4.320 0.000 0.000 0.207 301 K C 1.611 178.235 176.600 0.041 0.000 1.049 301 K CA 1.454 57.767 56.287 0.044 0.000 0.931 301 K CB -0.107 32.402 32.500 0.015 0.000 0.714 301 K HN 0.135 nan 8.250 nan 0.000 0.440 302 D N 1.144 121.574 120.400 0.049 0.000 2.117 302 D HA -0.129 4.511 4.640 0.000 0.000 0.197 302 D C 1.960 178.313 176.300 0.088 0.000 0.987 302 D CA 1.055 55.078 54.000 0.039 0.000 0.829 302 D CB -0.237 40.586 40.800 0.039 0.000 0.961 302 D HN 0.180 nan 8.370 nan 0.000 0.460 303 I N 1.137 121.798 120.570 0.150 0.000 2.179 303 I HA -0.241 3.929 4.170 0.000 0.000 0.242 303 I C 2.508 178.722 176.117 0.161 0.000 1.088 303 I CA 1.073 62.493 61.300 0.200 0.000 1.357 303 I CB -0.244 37.946 38.000 0.316 0.000 1.051 303 I HN -0.080 nan 8.210 nan 0.000 0.409 304 A N 0.699 123.597 122.820 0.130 0.000 1.902 304 A HA -0.218 4.102 4.320 0.000 0.000 0.217 304 A C 2.265 179.914 177.584 0.107 0.000 1.181 304 A CA 1.482 53.584 52.037 0.108 0.000 0.623 304 A CB -0.844 18.204 19.000 0.079 0.000 0.818 304 A HN 0.384 nan 8.150 nan 0.000 0.443 305 L N 0.174 121.451 121.223 0.089 0.000 2.043 305 L HA -0.112 4.228 4.340 0.000 0.000 0.212 305 L C 2.358 179.358 176.870 0.216 0.000 1.075 305 L CA 2.394 57.296 54.840 0.103 0.000 0.752 305 L CB -0.944 41.107 42.059 -0.013 0.000 0.891 305 L HN 0.312 nan 8.230 nan 0.000 0.432 306 G N -1.519 107.391 108.800 0.182 0.000 2.394 306 G HA2 -0.205 3.755 3.960 0.000 0.000 0.215 306 G HA3 -0.205 3.755 3.960 0.000 0.000 0.215 306 G C 1.407 176.417 174.900 0.184 0.000 1.165 306 G CA 0.677 45.885 45.100 0.179 0.000 0.784 306 G HN 0.523 nan 8.290 nan 0.000 0.535 307 E N 0.588 120.879 120.200 0.152 0.000 2.058 307 E HA -0.129 4.221 4.350 0.000 0.000 0.194 307 E C 2.419 179.096 176.600 0.129 0.000 0.997 307 E CA 1.274 57.753 56.400 0.131 0.000 0.801 307 E CB -0.129 29.644 29.700 0.122 0.000 0.746 307 E HN 0.545 nan 8.360 nan 0.000 0.450 308 E N 0.270 120.553 120.200 0.138 0.000 2.110 308 E HA -0.186 4.164 4.350 0.000 0.000 0.193 308 E C 1.785 178.464 176.600 0.132 0.000 0.988 308 E CA 0.778 57.246 56.400 0.114 0.000 0.804 308 E CB -0.210 29.553 29.700 0.105 0.000 0.745 308 E HN 0.205 nan 8.360 nan 0.000 0.458 309 F N 0.686 120.684 119.950 0.080 0.000 2.202 309 F HA -0.242 4.285 4.527 0.000 0.000 0.301 309 F C 1.820 177.637 175.800 0.030 0.000 1.082 309 F CA 1.122 59.166 58.000 0.075 0.000 1.313 309 F CB 0.150 39.209 39.000 0.098 0.000 1.024 309 F HN -0.160 nan 8.300 nan 0.000 0.495 310 V N -0.060 119.937 119.914 0.138 0.000 2.436 310 V HA -0.153 3.967 4.120 0.000 0.000 0.240 310 V C 1.434 177.517 176.094 -0.019 0.000 1.040 310 V CA 1.981 64.313 62.300 0.052 0.000 1.052 310 V CB -0.651 31.237 31.823 0.109 0.000 0.707 310 V HN 0.260 nan 8.190 nan 0.000 0.469 311 N N -0.416 118.291 118.700 0.010 0.000 2.467 311 N HA 0.023 4.763 4.740 0.000 0.000 0.184 311 N C -0.161 175.339 175.510 -0.016 0.000 1.106 311 N CA -0.064 52.986 53.050 -0.000 0.000 0.892 311 N CB 0.200 38.699 38.487 0.019 0.000 0.969 311 N HN 0.175 nan 8.380 nan 0.000 0.454 312 K N 0.000 120.380 120.400 -0.034 0.000 2.780 312 K HA 0.000 4.320 4.320 0.000 0.000 0.191 312 K CA 0.000 56.264 56.287 -0.038 0.000 0.838 312 K CB 0.000 32.468 32.500 -0.053 0.000 1.064 312 K HN 0.000 nan 8.250 nan 0.000 0.543