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 3l3d_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFYT AMSRPGRGEP RFITVGYVDD TLFVRFDSDA TSPRKEPRAP DATA SEQUENCE WIEQEGPEYW DRETQISKTN TQTYRENLRT ALRYYNQSEA GSHIIQRMYG DATA SEQUENCE cDVGPDGRLL RGYDQDAYDG KDYIALNEDL SSWTAADTAA QITQRKWEAA DATA SEQUENCE RVAEQDRAYL EGLcVESLRR YLENGKETLQ RADPPKTHVT HHPISDHEVT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDRT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRWEP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.971 3.960 0.018 0.000 0.244 1 G C 0.000 174.743 174.900 -0.261 0.000 0.946 1 G CA 0.000 45.025 45.100 -0.126 0.000 0.502 2 S N 0.159 115.654 115.700 -0.342 0.000 2.586 2 S HA 0.745 5.226 4.470 0.018 0.000 0.274 2 S C -0.607 173.651 174.600 -0.570 0.000 1.281 2 S CA -0.500 57.522 58.200 -0.298 0.000 1.035 2 S CB 0.765 63.873 63.200 -0.154 0.000 0.962 2 S HN 0.536 nan 8.310 nan 0.000 0.512 3 H N 0.185 119.259 119.070 0.006 0.000 2.985 3 H HA 0.610 5.177 4.556 0.019 0.000 0.360 3 H C -0.629 174.720 175.328 0.036 0.000 1.221 3 H CA -0.671 55.389 56.048 0.019 0.000 1.121 3 H CB 1.969 31.734 29.762 0.005 0.000 1.854 3 H HN 0.701 nan 8.280 nan 0.000 0.551 4 S N 1.012 116.827 115.700 0.191 0.000 2.570 4 S HA 0.652 5.132 4.470 0.018 0.000 0.286 4 S C -0.593 174.100 174.600 0.155 0.000 1.099 4 S CA -0.935 57.352 58.200 0.146 0.000 0.913 4 S CB 2.695 65.962 63.200 0.110 0.000 1.085 4 S HN 0.598 nan 8.310 nan 0.000 0.480 5 M N 2.407 122.083 119.600 0.127 0.000 2.326 5 M HA 0.614 5.105 4.480 0.018 0.000 0.306 5 M C -1.534 174.788 176.300 0.036 0.000 1.054 5 M CA -0.400 54.979 55.300 0.133 0.000 0.922 5 M CB 1.507 34.195 32.600 0.147 0.000 1.632 5 M HN 0.764 nan 8.290 nan 0.000 0.436 6 R N 3.538 124.018 120.500 -0.033 0.000 2.621 6 R HA 0.446 4.797 4.340 0.018 0.000 0.284 6 R C -2.102 173.913 176.300 -0.475 0.000 0.998 6 R CA -0.582 55.340 56.100 -0.297 0.000 0.895 6 R CB 1.971 32.039 30.300 -0.387 0.000 1.195 6 R HN 0.693 nan 8.270 nan 0.000 0.450 7 Y N 1.511 121.538 120.300 -0.455 0.000 2.377 7 Y HA 0.494 5.054 4.550 0.017 0.000 0.339 7 Y C -0.248 175.398 175.900 -0.424 0.000 1.011 7 Y CA -0.549 57.399 58.100 -0.253 0.000 1.093 7 Y CB 1.479 39.804 38.460 -0.224 0.000 1.201 7 Y HN 0.363 nan 8.280 nan 0.000 0.455 8 F N 3.022 123.132 119.950 0.267 0.000 2.477 8 F HA 0.455 4.992 4.527 0.017 0.000 0.335 8 F C -1.055 174.904 175.800 0.265 0.000 1.130 8 F CA -1.219 56.887 58.000 0.178 0.000 0.948 8 F CB 0.922 40.013 39.000 0.152 0.000 1.154 8 F HN 0.281 nan 8.300 nan 0.000 0.439 9 Y N 0.891 121.258 120.300 0.111 0.000 2.387 9 Y HA 0.608 5.169 4.550 0.018 0.000 0.336 9 Y C 0.222 176.052 175.900 -0.116 0.000 1.067 9 Y CA -1.969 56.028 58.100 -0.172 0.000 1.114 9 Y CB 1.874 40.137 38.460 -0.329 0.000 1.208 9 Y HN 0.392 nan 8.280 nan 0.000 0.458 10 T N 2.351 116.870 114.554 -0.060 0.000 2.840 10 T HA 0.754 5.115 4.350 0.018 0.000 0.287 10 T C -0.758 173.942 174.700 -0.000 0.000 0.991 10 T CA -0.704 61.406 62.100 0.017 0.000 0.964 10 T CB 1.168 70.052 68.868 0.026 0.000 0.954 10 T HN 0.694 nan 8.240 nan 0.000 0.438 11 A N 4.103 127.024 122.820 0.169 0.000 2.319 11 A HA 0.826 5.157 4.320 0.018 0.000 0.310 11 A C -0.524 177.192 177.584 0.219 0.000 1.152 11 A CA -0.738 51.473 52.037 0.289 0.000 0.783 11 A CB 0.972 20.269 19.000 0.495 0.000 1.184 11 A HN 0.857 nan 8.150 nan 0.000 0.474 12 M N 3.894 123.597 119.600 0.171 0.000 2.093 12 M HA 0.378 4.869 4.480 0.018 0.000 0.297 12 M C -0.037 176.332 176.300 0.115 0.000 0.938 12 M CA -0.350 55.023 55.300 0.121 0.000 0.920 12 M CB 1.468 34.112 32.600 0.073 0.000 1.517 12 M HN 0.836 nan 8.290 nan 0.000 0.427 13 S N 5.139 120.913 115.700 0.123 0.000 2.603 13 S HA 0.608 5.089 4.470 0.018 0.000 0.268 13 S C -0.237 174.400 174.600 0.062 0.000 1.317 13 S CA -0.583 57.682 58.200 0.108 0.000 1.012 13 S CB 0.801 64.089 63.200 0.147 0.000 0.926 13 S HN 0.891 nan 8.310 nan 0.000 0.539 14 R N -0.518 120.013 120.500 0.052 0.000 3.033 14 R HA 0.349 4.700 4.340 0.018 0.000 0.236 14 R C -3.494 172.822 176.300 0.028 0.000 1.774 14 R CA -1.449 54.668 56.100 0.027 0.000 1.401 14 R CB -0.152 30.163 30.300 0.024 0.000 1.539 14 R HN 0.345 nan 8.270 nan 0.000 0.618 15 P HA 0.081 nan 4.420 nan 0.000 0.264 15 P C 0.923 178.234 177.300 0.019 0.000 1.193 15 P CA 1.478 64.597 63.100 0.031 0.000 0.763 15 P CB 1.045 32.766 31.700 0.035 0.000 0.810 16 G N 3.146 111.957 108.800 0.019 0.000 2.195 16 G HA2 -0.279 3.692 3.960 0.018 0.000 0.246 16 G HA3 -0.279 3.692 3.960 0.018 0.000 0.246 16 G C 0.605 175.512 174.900 0.012 0.000 0.984 16 G CA -0.299 44.809 45.100 0.013 0.000 0.633 16 G HN 0.569 nan 8.290 nan 0.000 0.525 17 R N 0.127 120.636 120.500 0.014 0.000 2.690 17 R HA 0.502 4.852 4.340 0.018 0.000 0.419 17 R C 1.024 177.335 176.300 0.017 0.000 1.090 17 R CA 0.375 56.483 56.100 0.013 0.000 1.064 17 R CB 0.715 31.020 30.300 0.010 0.000 1.391 17 R HN 1.495 nan 8.270 nan 0.000 0.586 18 G N 1.087 109.899 108.800 0.020 0.000 2.627 18 G HA2 -0.210 3.760 3.960 0.018 0.000 0.214 18 G HA3 -0.210 3.760 3.960 0.018 0.000 0.214 18 G C -0.698 174.221 174.900 0.032 0.000 1.331 18 G CA -0.861 44.253 45.100 0.023 0.000 0.891 18 G HN 0.125 nan 8.290 nan 0.000 0.539 19 E N 0.897 121.119 120.200 0.036 0.000 2.371 19 E HA 0.433 4.794 4.350 0.018 0.000 0.257 19 E C -1.983 174.657 176.600 0.066 0.000 1.134 19 E CA -1.324 55.104 56.400 0.047 0.000 0.919 19 E CB 0.200 29.926 29.700 0.043 0.000 1.025 19 E HN 0.261 nan 8.360 nan 0.000 0.438 20 P HA 0.048 nan 4.420 nan 0.000 0.268 20 P C -0.191 177.193 177.300 0.139 0.000 1.204 20 P CA 0.210 63.378 63.100 0.113 0.000 0.768 20 P CB 0.428 32.213 31.700 0.141 0.000 0.842 21 R N 3.293 123.869 120.500 0.127 0.000 2.491 21 R HA 0.297 4.648 4.340 0.018 0.000 0.283 21 R C -1.057 175.375 176.300 0.220 0.000 1.072 21 R CA -0.194 55.988 56.100 0.137 0.000 1.048 21 R CB -0.015 30.331 30.300 0.076 0.000 0.983 21 R HN 0.367 nan 8.270 nan 0.000 0.450 22 F N 6.206 126.206 119.950 0.085 0.000 2.477 22 F HA 0.478 5.015 4.527 0.017 0.000 0.335 22 F C -1.051 174.828 175.800 0.132 0.000 1.130 22 F CA -0.781 57.281 58.000 0.103 0.000 0.948 22 F CB 0.923 39.991 39.000 0.114 0.000 1.154 22 F HN 0.347 nan 8.300 nan 0.000 0.439 23 I N 5.359 125.678 120.570 -0.418 0.000 2.406 23 I HA 0.356 4.536 4.170 0.018 0.000 0.290 23 I C -0.560 175.294 176.117 -0.437 0.000 0.999 23 I CA -0.445 60.699 61.300 -0.259 0.000 1.124 23 I CB 2.226 40.161 38.000 -0.108 0.000 1.289 23 I HN 0.500 nan 8.210 nan 0.000 0.441 24 T N 5.803 120.263 114.554 -0.157 0.000 2.823 24 T HA 0.583 4.944 4.350 0.018 0.000 0.279 24 T C -0.429 174.366 174.700 0.158 0.000 0.998 24 T CA -0.549 61.564 62.100 0.021 0.000 0.994 24 T CB 1.804 70.719 68.868 0.078 0.000 0.960 24 T HN 0.396 nan 8.240 nan 0.000 0.448 25 V N 0.394 120.456 119.914 0.247 0.000 2.769 25 V HA 1.049 5.180 4.120 0.018 0.000 0.312 25 V C 0.058 176.293 176.094 0.235 0.000 1.061 25 V CA -0.876 61.522 62.300 0.164 0.000 0.931 25 V CB 1.711 33.614 31.823 0.134 0.000 1.010 25 V HN 0.967 nan 8.190 nan 0.000 0.433 26 G N 1.974 110.684 108.800 -0.150 0.000 2.482 26 G HA2 0.718 4.689 3.960 0.018 0.000 0.317 26 G HA3 0.718 4.689 3.960 0.018 0.000 0.317 26 G C -2.033 172.658 174.900 -0.348 0.000 1.241 26 G CA -0.687 44.154 45.100 -0.433 0.000 0.967 26 G HN 0.687 nan 8.290 nan 0.000 0.482 27 Y N 0.166 120.588 120.300 0.204 0.000 2.442 27 Y HA 0.480 5.042 4.550 0.020 0.000 0.344 27 Y C -0.142 176.072 175.900 0.523 0.000 0.976 27 Y CA -0.755 57.625 58.100 0.467 0.000 1.040 27 Y CB 2.880 41.572 38.460 0.387 0.000 1.228 27 Y HN 0.381 nan 8.280 nan 0.000 0.451 28 V N 4.516 124.816 119.914 0.644 0.000 2.370 28 V HA 0.284 4.415 4.120 0.018 0.000 0.283 28 V C -0.140 176.204 176.094 0.417 0.000 1.023 28 V CA -0.671 61.854 62.300 0.375 0.000 0.857 28 V CB 0.877 32.795 31.823 0.160 0.000 0.985 28 V HN 0.982 nan 8.190 nan 0.000 0.443 29 D N 3.372 123.971 120.400 0.333 0.000 3.608 29 D HA -0.236 4.415 4.640 0.018 0.000 0.152 29 D C 0.457 176.946 176.300 0.316 0.000 0.971 29 D CA 1.756 55.925 54.000 0.281 0.000 1.072 29 D CB -0.335 40.655 40.800 0.317 0.000 0.507 29 D HN 0.723 nan 8.370 nan 0.000 0.520 30 D N 0.796 121.404 120.400 0.345 0.000 2.491 30 D HA 0.159 4.810 4.640 0.018 0.000 0.228 30 D C -0.311 176.432 176.300 0.738 0.000 1.183 30 D CA 0.388 54.641 54.000 0.421 0.000 0.827 30 D CB 0.163 41.067 40.800 0.174 0.000 0.989 30 D HN 0.042 nan 8.370 nan 0.000 0.494 31 T N 1.367 116.360 114.554 0.730 0.000 2.791 31 T HA 0.292 4.653 4.350 0.018 0.000 0.288 31 T C 0.036 174.992 174.700 0.425 0.000 0.999 31 T CA -0.608 61.838 62.100 0.578 0.000 0.952 31 T CB 1.814 70.996 68.868 0.525 0.000 0.938 31 T HN 0.014 nan 8.240 nan 0.000 0.444 32 L N 4.938 126.201 121.223 0.067 0.000 2.410 32 L HA 0.411 4.762 4.340 0.018 0.000 0.273 32 L C 0.404 177.216 176.870 -0.098 0.000 1.152 32 L CA 0.291 54.863 54.840 -0.448 0.000 0.855 32 L CB 0.025 41.760 42.059 -0.539 0.000 1.129 32 L HN 0.758 nan 8.230 nan 0.000 0.463 33 F N 4.704 124.490 119.950 -0.274 0.000 2.778 33 F HA 0.506 5.042 4.527 0.016 0.000 0.314 33 F C -0.318 175.361 175.800 -0.201 0.000 1.073 33 F CA 0.040 57.844 58.000 -0.327 0.000 1.218 33 F CB -0.138 38.584 39.000 -0.464 0.000 1.037 33 F HN 0.206 nan 8.300 nan 0.000 0.594 34 V N 0.530 120.044 119.914 -0.666 0.000 3.049 34 V HA 0.815 4.946 4.120 0.018 0.000 0.309 34 V C -0.932 175.051 176.094 -0.185 0.000 1.148 34 V CA -1.227 60.893 62.300 -0.300 0.000 0.990 34 V CB 1.870 33.573 31.823 -0.200 0.000 1.039 34 V HN 0.559 nan 8.190 nan 0.000 0.430 35 R N 2.062 122.553 120.500 -0.015 0.000 2.774 35 R HA 0.882 5.233 4.340 0.018 0.000 0.272 35 R C -2.029 174.374 176.300 0.172 0.000 1.000 35 R CA -0.685 55.438 56.100 0.039 0.000 0.906 35 R CB 2.340 32.624 30.300 -0.025 0.000 1.227 35 R HN 0.867 nan 8.270 nan 0.000 0.468 36 F N 1.221 121.177 119.950 0.010 0.000 2.581 36 F HA 0.444 4.981 4.527 0.016 0.000 0.311 36 F C -1.847 173.954 175.800 0.002 0.000 1.113 36 F CA -0.588 57.431 58.000 0.032 0.000 0.935 36 F CB 2.466 41.511 39.000 0.075 0.000 1.232 36 F HN 0.736 nan 8.300 nan 0.000 0.445 37 D N 2.538 122.573 120.400 -0.608 0.000 2.788 37 D HA 0.207 4.858 4.640 0.018 0.000 0.247 37 D C 0.335 176.295 176.300 -0.567 0.000 1.236 37 D CA -0.079 53.692 54.000 -0.381 0.000 0.898 37 D CB 2.145 42.821 40.800 -0.206 0.000 1.401 37 D HN 0.494 nan 8.370 nan 0.000 0.549 38 S N 2.283 117.843 115.700 -0.235 0.000 2.474 38 S HA -0.119 4.362 4.470 0.018 0.000 0.235 38 S C 0.904 175.450 174.600 -0.090 0.000 0.997 38 S CA 0.629 58.771 58.200 -0.096 0.000 0.949 38 S CB 0.102 63.417 63.200 0.192 0.000 0.766 38 S HN 0.391 nan 8.310 nan 0.000 0.517 39 D N 1.945 122.290 120.400 -0.093 0.000 2.340 39 D HA 0.413 5.064 4.640 0.018 0.000 0.220 39 D C 0.808 177.053 176.300 -0.092 0.000 1.039 39 D CA 0.331 54.292 54.000 -0.065 0.000 0.866 39 D CB 0.123 40.899 40.800 -0.040 0.000 0.913 39 D HN 0.586 nan 8.370 nan 0.000 0.523 40 A N -0.046 122.683 122.820 -0.150 0.000 2.425 40 A HA 0.191 4.522 4.320 0.018 0.000 0.242 40 A C 1.678 179.201 177.584 -0.101 0.000 1.077 40 A CA -0.010 51.945 52.037 -0.137 0.000 0.781 40 A CB 0.373 19.258 19.000 -0.191 0.000 1.020 40 A HN 0.094 nan 8.150 nan 0.000 0.494 41 T N 1.074 115.581 114.554 -0.077 0.000 2.665 41 T HA -0.075 4.286 4.350 0.018 0.000 0.268 41 T C 0.744 175.414 174.700 -0.050 0.000 1.035 41 T CA 2.180 64.247 62.100 -0.054 0.000 1.151 41 T CB -0.155 68.685 68.868 -0.046 0.000 0.862 41 T HN 0.583 nan 8.240 nan 0.000 0.438 42 S N 1.812 117.477 115.700 -0.058 0.000 2.399 42 S HA 0.388 4.869 4.470 0.018 0.000 0.215 42 S C -2.756 171.809 174.600 -0.059 0.000 1.456 42 S CA -1.115 57.061 58.200 -0.040 0.000 1.199 42 S CB 1.384 64.571 63.200 -0.023 0.000 1.063 42 S HN 0.153 nan 8.310 nan 0.000 0.476 43 P HA 0.177 nan 4.420 nan 0.000 0.262 43 P C -0.162 177.138 177.300 0.001 0.000 1.199 43 P CA 0.259 63.225 63.100 -0.224 0.000 0.763 43 P CB 0.434 31.964 31.700 -0.282 0.000 0.790 44 R N 2.275 122.780 120.500 0.008 0.000 2.774 44 R HA 0.355 4.706 4.340 0.018 0.000 0.272 44 R C -0.401 176.120 176.300 0.369 0.000 1.000 44 R CA -1.148 55.100 56.100 0.247 0.000 0.906 44 R CB 1.869 32.239 30.300 0.118 0.000 1.227 44 R HN 0.300 nan 8.270 nan 0.000 0.468 45 K N 2.366 123.063 120.400 0.495 0.000 2.412 45 K HA 0.076 4.407 4.320 0.018 0.000 0.281 45 K C -0.413 176.387 176.600 0.333 0.000 1.027 45 K CA 0.563 57.140 56.287 0.484 0.000 0.989 45 K CB 0.646 33.463 32.500 0.528 0.000 0.935 45 K HN 0.527 nan 8.250 nan 0.000 0.475 46 E N 3.738 124.045 120.200 0.178 0.000 2.248 46 E HA 0.291 4.652 4.350 0.018 0.000 0.267 46 E C -2.431 174.111 176.600 -0.096 0.000 0.877 46 E CA -2.161 54.170 56.400 -0.115 0.000 0.759 46 E CB 2.081 31.713 29.700 -0.113 0.000 1.182 46 E HN 0.313 nan 8.360 nan 0.000 0.418 47 P HA 0.105 nan 4.420 nan 0.000 0.271 47 P C -0.200 177.010 177.300 -0.149 0.000 1.218 47 P CA -0.224 62.799 63.100 -0.129 0.000 0.780 47 P CB 1.016 32.566 31.700 -0.249 0.000 0.901 48 R N 0.588 120.997 120.500 -0.151 0.000 2.541 48 R HA 0.461 4.812 4.340 0.018 0.000 0.332 48 R C 0.032 176.208 176.300 -0.206 0.000 0.951 48 R CA -0.178 55.822 56.100 -0.166 0.000 1.136 48 R CB 0.984 31.188 30.300 -0.161 0.000 1.449 48 R HN 0.544 nan 8.270 nan 0.000 0.531 49 A N 1.501 124.124 122.820 -0.328 0.000 2.449 49 A HA 0.579 4.910 4.320 0.018 0.000 0.302 49 A C -2.127 175.142 177.584 -0.525 0.000 1.048 49 A CA -1.263 50.473 52.037 -0.501 0.000 0.708 49 A CB 1.914 20.355 19.000 -0.932 0.000 1.274 49 A HN -0.198 nan 8.150 nan 0.000 0.410 50 P HA -0.127 nan 4.420 nan 0.000 0.218 50 P C 1.283 178.521 177.300 -0.103 0.000 1.149 50 P CA 1.339 64.341 63.100 -0.163 0.000 0.817 50 P CB -0.130 31.547 31.700 -0.038 0.000 0.785 51 W N -0.628 120.668 121.300 -0.007 0.000 2.595 51 W HA 0.084 4.754 4.660 0.017 0.000 0.257 51 W C 1.272 177.772 176.519 -0.031 0.000 1.267 51 W CA -0.225 57.108 57.345 -0.021 0.000 1.300 51 W CB -1.294 28.142 29.460 -0.039 0.000 1.120 51 W HN -0.145 nan 8.180 nan 0.000 0.618 52 I N 1.645 122.038 120.570 -0.295 0.000 3.419 52 I HA -0.045 4.136 4.170 0.018 0.000 0.286 52 I C 2.144 178.306 176.117 0.074 0.000 1.268 52 I CA 0.961 62.162 61.300 -0.165 0.000 1.414 52 I CB -0.265 37.538 38.000 -0.329 0.000 1.074 52 I HN -0.132 nan 8.210 nan 0.000 0.457 53 E N 0.236 120.461 120.200 0.042 0.000 2.268 53 E HA -0.259 4.101 4.350 0.018 0.000 0.195 53 E C 1.827 178.513 176.600 0.145 0.000 0.995 53 E CA 1.080 57.536 56.400 0.093 0.000 0.836 53 E CB -0.083 29.609 29.700 -0.014 0.000 0.763 53 E HN 0.689 nan 8.360 nan 0.000 0.491 54 Q N 0.903 120.770 119.800 0.112 0.000 2.435 54 Q HA -0.020 4.331 4.340 0.018 0.000 0.207 54 Q C 0.063 176.119 176.000 0.094 0.000 0.956 54 Q CA 0.436 56.300 55.803 0.102 0.000 0.917 54 Q CB 0.059 28.849 28.738 0.087 0.000 0.997 54 Q HN 0.045 nan 8.270 nan 0.000 0.497 55 E N 2.047 122.270 120.200 0.038 0.000 2.414 55 E HA 0.120 4.481 4.350 0.018 0.000 0.263 55 E C 0.328 176.977 176.600 0.082 0.000 1.000 55 E CA 0.588 56.898 56.400 -0.151 0.000 0.914 55 E CB 0.616 29.753 29.700 -0.938 0.000 0.948 55 E HN 0.372 nan 8.360 nan 0.000 0.444 56 G N 3.079 111.932 108.800 0.089 0.000 2.684 56 G HA2 0.120 4.091 3.960 0.018 0.000 0.255 56 G HA3 0.120 4.091 3.960 0.018 0.000 0.255 56 G C -1.569 173.514 174.900 0.306 0.000 1.219 56 G CA -0.919 44.292 45.100 0.185 0.000 0.901 56 G HN 0.307 nan 8.290 nan 0.000 0.548 57 P HA -0.058 nan 4.420 nan 0.000 0.220 57 P C 1.453 178.915 177.300 0.271 0.000 1.148 57 P CA 0.924 64.227 63.100 0.339 0.000 0.803 57 P CB 0.342 32.166 31.700 0.206 0.000 0.782 58 E N -0.805 119.506 120.200 0.185 0.000 2.077 58 E HA -0.222 4.139 4.350 0.018 0.000 0.193 58 E C 1.945 178.614 176.600 0.114 0.000 0.989 58 E CA 1.236 57.715 56.400 0.131 0.000 0.800 58 E CB -1.276 28.481 29.700 0.096 0.000 0.746 58 E HN 0.270 nan 8.360 nan 0.000 0.452 59 Y N -0.845 119.419 120.300 -0.060 0.000 2.114 59 Y HA -0.284 4.276 4.550 0.017 0.000 0.282 59 Y C 1.807 177.540 175.900 -0.278 0.000 1.165 59 Y CA 2.369 60.330 58.100 -0.232 0.000 1.148 59 Y CB -0.422 37.785 38.460 -0.421 0.000 0.972 59 Y HN 0.126 nan 8.280 nan 0.000 0.504 60 W N 0.717 122.225 121.300 0.345 0.000 2.381 60 W HA -0.154 4.512 4.660 0.011 0.000 0.301 60 W C 2.216 178.798 176.519 0.105 0.000 1.205 60 W CA 0.952 58.440 57.345 0.238 0.000 1.285 60 W CB -0.363 29.221 29.460 0.206 0.000 1.133 60 W HN 0.067 nan 8.180 nan 0.000 0.521 61 D N -0.179 120.378 120.400 0.262 0.000 2.097 61 D HA -0.157 4.493 4.640 0.018 0.000 0.197 61 D C 2.012 178.347 176.300 0.058 0.000 0.984 61 D CA 1.263 55.353 54.000 0.149 0.000 0.826 61 D CB -0.591 40.281 40.800 0.121 0.000 0.973 61 D HN 0.122 nan 8.370 nan 0.000 0.460 62 R N 0.841 121.341 120.500 -0.001 0.000 2.080 62 R HA -0.142 4.209 4.340 0.018 0.000 0.236 62 R C 1.949 178.176 176.300 -0.121 0.000 1.137 62 R CA 1.273 57.330 56.100 -0.071 0.000 0.943 62 R CB 0.086 30.322 30.300 -0.106 0.000 0.846 62 R HN 0.046 nan 8.270 nan 0.000 0.431 63 E N -0.333 119.750 120.200 -0.194 0.000 2.110 63 E HA -0.141 4.220 4.350 0.018 0.000 0.193 63 E C 1.941 178.492 176.600 -0.080 0.000 0.988 63 E CA 1.671 57.951 56.400 -0.201 0.000 0.804 63 E CB -0.172 29.342 29.700 -0.311 0.000 0.745 63 E HN 0.423 nan 8.360 nan 0.000 0.458 64 T N 1.117 115.691 114.554 0.034 0.000 2.737 64 T HA -0.169 4.192 4.350 0.018 0.000 0.265 64 T C 1.880 176.549 174.700 -0.052 0.000 1.038 64 T CA 1.472 63.614 62.100 0.070 0.000 1.144 64 T CB -0.137 68.849 68.868 0.195 0.000 0.866 64 T HN 0.046 nan 8.240 nan 0.000 0.434 65 Q N 1.053 120.829 119.800 -0.040 0.000 2.096 65 Q HA -0.042 4.309 4.340 0.018 0.000 0.204 65 Q C 2.043 177.959 176.000 -0.141 0.000 0.982 65 Q CA 1.568 57.330 55.803 -0.068 0.000 0.850 65 Q CB -0.764 27.948 28.738 -0.045 0.000 0.901 65 Q HN 0.580 nan 8.270 nan 0.000 0.422 66 I N -0.302 120.172 120.570 -0.161 0.000 2.163 66 I HA -0.328 3.853 4.170 0.018 0.000 0.243 66 I C 2.203 178.142 176.117 -0.297 0.000 1.085 66 I CA 1.536 62.718 61.300 -0.196 0.000 1.347 66 I CB -0.321 37.570 38.000 -0.181 0.000 1.044 66 I HN 0.133 nan 8.210 nan 0.000 0.408 67 S N 0.154 115.596 115.700 -0.430 0.000 2.402 67 S HA -0.141 4.340 4.470 0.018 0.000 0.229 67 S C 1.913 176.039 174.600 -0.791 0.000 1.021 67 S CA 1.088 58.827 58.200 -0.768 0.000 0.974 67 S CB -0.105 62.226 63.200 -1.448 0.000 0.800 67 S HN 0.362 nan 8.310 nan 0.000 0.484 68 K N 0.637 120.740 120.400 -0.495 0.000 2.057 68 K HA -0.033 4.298 4.320 0.018 0.000 0.206 68 K C 2.277 178.738 176.600 -0.231 0.000 1.050 68 K CA 1.528 57.685 56.287 -0.217 0.000 0.935 68 K CB -0.439 32.035 32.500 -0.043 0.000 0.715 68 K HN 0.241 nan 8.250 nan 0.000 0.439 69 T N 1.593 116.012 114.554 -0.225 0.000 2.746 69 T HA -0.099 4.261 4.350 0.018 0.000 0.267 69 T C 1.533 176.076 174.700 -0.262 0.000 1.039 69 T CA 1.378 63.363 62.100 -0.193 0.000 1.142 69 T CB -0.246 68.533 68.868 -0.148 0.000 0.866 69 T HN 0.184 nan 8.240 nan 0.000 0.444 70 N N 0.689 119.162 118.700 -0.379 0.000 2.309 70 N HA -0.039 4.712 4.740 0.018 0.000 0.182 70 N C 2.022 176.997 175.510 -0.893 0.000 1.018 70 N CA 0.955 53.720 53.050 -0.475 0.000 0.876 70 N CB -0.708 37.469 38.487 -0.517 0.000 0.972 70 N HN 0.350 nan 8.380 nan 0.000 0.434 71 T N 1.654 115.568 114.554 -1.067 0.000 2.684 71 T HA -0.127 4.233 4.350 0.018 0.000 0.267 71 T C 1.780 176.259 174.700 -0.370 0.000 1.036 71 T CA 1.130 62.693 62.100 -0.895 0.000 1.148 71 T CB -0.100 68.588 68.868 -0.301 0.000 0.863 71 T HN 0.210 nan 8.240 nan 0.000 0.436 72 Q N 0.702 120.353 119.800 -0.249 0.000 2.050 72 Q HA -0.060 4.291 4.340 0.018 0.000 0.202 72 Q C 2.657 178.583 176.000 -0.123 0.000 0.980 72 Q CA 1.497 57.218 55.803 -0.136 0.000 0.840 72 Q CB -1.262 27.412 28.738 -0.107 0.000 0.898 72 Q HN 0.485 nan 8.270 nan 0.000 0.424 73 T N 0.447 114.916 114.554 -0.142 0.000 2.720 73 T HA -0.152 4.209 4.350 0.018 0.000 0.268 73 T C 1.609 176.206 174.700 -0.172 0.000 1.037 73 T CA 1.306 63.330 62.100 -0.128 0.000 1.144 73 T CB -0.348 68.467 68.868 -0.089 0.000 0.864 73 T HN 0.263 nan 8.240 nan 0.000 0.444 74 Y N 1.103 121.327 120.300 -0.126 0.000 2.395 74 Y HA 0.101 4.662 4.550 0.018 0.000 0.293 74 Y C 2.567 178.480 175.900 0.021 0.000 1.123 74 Y CA 0.522 58.628 58.100 0.011 0.000 1.227 74 Y CB -0.074 38.483 38.460 0.163 0.000 1.012 74 Y HN 0.059 nan 8.280 nan 0.000 0.552 75 R N -0.018 120.519 120.500 0.061 0.000 2.075 75 R HA -0.184 4.167 4.340 0.018 0.000 0.232 75 R C 2.210 178.498 176.300 -0.019 0.000 1.126 75 R CA 1.614 57.739 56.100 0.043 0.000 0.963 75 R CB -0.317 29.996 30.300 0.022 0.000 0.858 75 R HN 0.401 nan 8.270 nan 0.000 0.435 76 E N 0.940 121.099 120.200 -0.067 0.000 2.058 76 E HA -0.219 4.142 4.350 0.018 0.000 0.194 76 E C 1.416 177.922 176.600 -0.158 0.000 0.997 76 E CA 1.296 57.634 56.400 -0.103 0.000 0.801 76 E CB 0.025 29.661 29.700 -0.107 0.000 0.746 76 E HN 0.231 nan 8.360 nan 0.000 0.450 77 N N 0.749 119.326 118.700 -0.205 0.000 2.137 77 N HA -0.176 4.575 4.740 0.018 0.000 0.190 77 N C 2.007 177.375 175.510 -0.237 0.000 1.017 77 N CA 0.946 53.826 53.050 -0.283 0.000 0.859 77 N CB -0.379 37.857 38.487 -0.418 0.000 1.002 77 N HN 0.241 nan 8.380 nan 0.000 0.428 78 L N 0.690 121.857 121.223 -0.093 0.000 2.046 78 L HA -0.106 4.245 4.340 0.018 0.000 0.208 78 L C 2.433 179.246 176.870 -0.096 0.000 1.077 78 L CA 1.131 55.956 54.840 -0.025 0.000 0.747 78 L CB -0.196 41.924 42.059 0.102 0.000 0.896 78 L HN 0.133 nan 8.230 nan 0.000 0.432 79 R N -0.929 119.509 120.500 -0.104 0.000 2.081 79 R HA -0.121 4.230 4.340 0.018 0.000 0.235 79 R C 2.262 178.435 176.300 -0.210 0.000 1.131 79 R CA 1.815 57.848 56.100 -0.112 0.000 0.960 79 R CB -0.703 29.547 30.300 -0.085 0.000 0.856 79 R HN 0.333 nan 8.270 nan 0.000 0.436 80 T N 1.053 115.417 114.554 -0.317 0.000 2.708 80 T HA -0.138 4.223 4.350 0.018 0.000 0.266 80 T C 1.978 176.215 174.700 -0.773 0.000 1.037 80 T CA 1.467 63.231 62.100 -0.558 0.000 1.146 80 T CB -0.258 68.241 68.868 -0.614 0.000 0.865 80 T HN 0.381 nan 8.240 nan 0.000 0.435 81 A N 1.338 123.767 122.820 -0.652 0.000 1.908 81 A HA -0.027 4.304 4.320 0.018 0.000 0.218 81 A C 2.321 179.729 177.584 -0.294 0.000 1.181 81 A CA 1.209 52.868 52.037 -0.630 0.000 0.627 81 A CB -0.948 17.413 19.000 -1.065 0.000 0.818 81 A HN 0.474 nan 8.150 nan 0.000 0.445 82 L N -1.010 120.082 121.223 -0.219 0.000 2.013 82 L HA -0.285 4.066 4.340 0.018 0.000 0.212 82 L C 2.974 179.820 176.870 -0.040 0.000 1.073 82 L CA 1.939 56.725 54.840 -0.091 0.000 0.753 82 L CB -0.552 41.466 42.059 -0.068 0.000 0.890 82 L HN 0.433 nan 8.230 nan 0.000 0.432 83 R N -1.183 119.257 120.500 -0.100 0.000 2.062 83 R HA -0.171 4.180 4.340 0.018 0.000 0.231 83 R C 2.302 178.643 176.300 0.069 0.000 1.136 83 R CA 1.359 57.446 56.100 -0.021 0.000 0.948 83 R CB -0.486 29.795 30.300 -0.032 0.000 0.845 83 R HN 0.272 nan 8.270 nan 0.000 0.430 84 Y N -0.539 119.648 120.300 -0.188 0.000 2.333 84 Y HA -0.164 4.397 4.550 0.018 0.000 0.290 84 Y C 1.466 177.118 175.900 -0.413 0.000 1.144 84 Y CA 0.563 58.467 58.100 -0.327 0.000 1.228 84 Y CB -0.509 37.668 38.460 -0.471 0.000 0.985 84 Y HN 0.109 nan 8.280 nan 0.000 0.542 85 Y N -0.015 120.341 120.300 0.094 0.000 2.485 85 Y HA 0.162 4.723 4.550 0.018 0.000 0.260 85 Y C 0.388 176.321 175.900 0.057 0.000 1.173 85 Y CA -0.687 57.459 58.100 0.078 0.000 1.252 85 Y CB -0.457 38.068 38.460 0.108 0.000 1.123 85 Y HN 0.066 nan 8.280 nan 0.000 0.524 86 N N 1.306 120.085 118.700 0.133 0.000 2.727 86 N HA -0.228 4.523 4.740 0.018 0.000 0.249 86 N C -0.682 174.889 175.510 0.102 0.000 1.048 86 N CA 0.791 53.897 53.050 0.093 0.000 0.714 86 N CB -1.330 37.205 38.487 0.079 0.000 0.959 86 N HN 0.549 nan 8.380 nan 0.000 0.544 87 Q N -0.083 119.778 119.800 0.101 0.000 2.226 87 Q HA 0.504 4.855 4.340 0.018 0.000 0.256 87 Q C 0.535 176.584 176.000 0.082 0.000 0.962 87 Q CA -0.697 55.165 55.803 0.099 0.000 0.887 87 Q CB 1.390 30.175 28.738 0.078 0.000 1.282 87 Q HN 0.365 nan 8.270 nan 0.000 0.449 88 S N 0.213 115.975 115.700 0.103 0.000 2.614 88 S HA 0.074 4.555 4.470 0.018 0.000 0.265 88 S C 0.414 175.079 174.600 0.109 0.000 1.303 88 S CA -0.402 57.852 58.200 0.089 0.000 1.000 88 S CB 0.808 64.055 63.200 0.079 0.000 0.935 88 S HN 0.682 nan 8.310 nan 0.000 0.551 89 E N 0.634 120.882 120.200 0.080 0.000 2.502 89 E HA 0.115 4.476 4.350 0.018 0.000 0.194 89 E C 1.699 178.351 176.600 0.087 0.000 1.062 89 E CA 0.431 56.880 56.400 0.082 0.000 0.867 89 E CB -0.170 29.561 29.700 0.051 0.000 0.888 89 E HN 0.767 nan 8.360 nan 0.000 0.510 90 A N 0.923 123.793 122.820 0.083 0.000 2.081 90 A HA 0.165 4.496 4.320 0.018 0.000 0.214 90 A C 1.362 178.972 177.584 0.044 0.000 1.158 90 A CA 0.631 52.702 52.037 0.057 0.000 0.724 90 A CB 0.102 19.127 19.000 0.042 0.000 0.826 90 A HN 0.219 nan 8.150 nan 0.000 0.463 91 G N -0.535 108.306 108.800 0.068 0.000 2.425 91 G HA2 0.425 4.396 3.960 0.018 0.000 0.302 91 G HA3 0.425 4.396 3.960 0.018 0.000 0.302 91 G C -0.127 174.680 174.900 -0.154 0.000 1.159 91 G CA 0.260 45.324 45.100 -0.059 0.000 0.865 91 G HN 0.243 nan 8.290 nan 0.000 0.515 92 S N 0.360 115.902 115.700 -0.264 0.000 2.523 92 S HA 0.443 4.924 4.470 0.018 0.000 0.275 92 S C -0.316 173.966 174.600 -0.529 0.000 1.281 92 S CA -0.610 57.447 58.200 -0.240 0.000 1.050 92 S CB 0.089 63.210 63.200 -0.132 0.000 0.937 92 S HN 0.578 nan 8.310 nan 0.000 0.492 93 H N 2.891 121.958 119.070 -0.005 0.000 2.894 93 H HA 0.554 5.120 4.556 0.018 0.000 0.368 93 H C -0.769 174.550 175.328 -0.015 0.000 1.181 93 H CA -0.680 55.329 56.048 -0.066 0.000 1.146 93 H CB 1.521 31.284 29.762 0.002 0.000 1.839 93 H HN 0.530 nan 8.280 nan 0.000 0.557 94 I N 2.370 122.966 120.570 0.043 0.000 2.533 94 I HA 0.300 4.481 4.170 0.018 0.000 0.290 94 I C -0.434 175.787 176.117 0.173 0.000 1.056 94 I CA -0.490 60.868 61.300 0.095 0.000 1.057 94 I CB 2.276 40.297 38.000 0.035 0.000 1.240 94 I HN 0.217 nan 8.210 nan 0.000 0.423 95 I N 5.464 126.203 120.570 0.282 0.000 2.441 95 I HA 0.376 4.557 4.170 0.018 0.000 0.295 95 I C -0.484 175.815 176.117 0.303 0.000 0.994 95 I CA -0.419 61.088 61.300 0.344 0.000 1.144 95 I CB 1.855 40.107 38.000 0.420 0.000 1.314 95 I HN 0.522 nan 8.210 nan 0.000 0.445 96 Q N 5.185 125.152 119.800 0.278 0.000 2.377 96 Q HA 0.598 4.949 4.340 0.018 0.000 0.271 96 Q C -0.889 175.262 176.000 0.251 0.000 1.077 96 Q CA -0.906 55.038 55.803 0.236 0.000 0.820 96 Q CB 3.185 32.041 28.738 0.197 0.000 1.347 96 Q HN 0.443 nan 8.270 nan 0.000 0.444 97 R N 2.147 122.744 120.500 0.162 0.000 2.621 97 R HA 0.555 4.906 4.340 0.018 0.000 0.292 97 R C -1.540 174.771 176.300 0.019 0.000 0.969 97 R CA -0.596 55.547 56.100 0.072 0.000 0.887 97 R CB 1.498 31.670 30.300 -0.213 0.000 1.180 97 R HN 0.569 nan 8.270 nan 0.000 0.450 98 M N 5.552 125.184 119.600 0.053 0.000 2.259 98 M HA 0.317 4.808 4.480 0.018 0.000 0.304 98 M C -2.016 174.323 176.300 0.064 0.000 1.019 98 M CA -0.668 54.577 55.300 -0.091 0.000 0.922 98 M CB 1.554 34.088 32.600 -0.110 0.000 1.600 98 M HN 0.730 nan 8.290 nan 0.000 0.433 99 Y N 2.354 122.549 120.300 -0.175 0.000 2.588 99 Y HA 0.930 5.490 4.550 0.018 0.000 0.343 99 Y C -0.534 175.434 175.900 0.112 0.000 1.065 99 Y CA -0.431 57.686 58.100 0.029 0.000 1.038 99 Y CB 1.219 39.706 38.460 0.044 0.000 1.297 99 Y HN 0.941 nan 8.280 nan 0.000 0.467 100 G N -0.439 108.470 108.800 0.182 0.000 2.352 100 G HA2 0.446 4.417 3.960 0.018 0.000 0.283 100 G HA3 0.446 4.417 3.960 0.018 0.000 0.283 100 G C -1.650 173.413 174.900 0.271 0.000 1.308 100 G CA -0.452 44.726 45.100 0.129 0.000 0.892 100 G HN 1.716 nan 8.290 nan 0.000 0.504 101 c N -0.918 117.797 118.600 0.192 0.000 2.888 101 c HA 0.865 5.446 4.570 0.018 0.000 0.308 101 c C -1.293 172.897 174.090 0.166 0.000 1.213 101 c CA -1.279 55.147 56.329 0.161 0.000 1.461 101 c CB 1.623 44.152 42.510 0.033 0.000 1.934 101 c HN 0.739 nan 8.230 nan 0.000 0.474 102 D N 1.385 121.882 120.400 0.162 0.000 2.185 102 D HA 0.659 5.310 4.640 0.018 0.000 0.247 102 D C -0.069 176.264 176.300 0.055 0.000 1.027 102 D CA -0.043 54.033 54.000 0.128 0.000 0.861 102 D CB 2.102 42.995 40.800 0.155 0.000 1.202 102 D HN 0.907 nan 8.370 nan 0.000 0.453 103 V N -1.250 118.696 119.914 0.053 0.000 2.914 103 V HA 0.958 5.089 4.120 0.018 0.000 0.314 103 V C 0.511 176.620 176.094 0.024 0.000 1.084 103 V CA -0.855 61.462 62.300 0.029 0.000 0.963 103 V CB 1.599 33.440 31.823 0.030 0.000 1.025 103 V HN 0.485 nan 8.190 nan 0.000 0.432 104 G N 1.303 110.107 108.800 0.007 0.000 2.543 104 G HA2 0.553 4.524 3.960 0.018 0.000 0.290 104 G HA3 0.553 4.524 3.960 0.018 0.000 0.290 104 G C -1.811 173.096 174.900 0.013 0.000 1.310 104 G CA -1.235 43.862 45.100 -0.005 0.000 1.025 104 G HN 0.621 nan 8.290 nan 0.000 0.502 105 P HA -0.091 nan 4.420 nan 0.000 0.216 105 P C 1.159 178.472 177.300 0.022 0.000 1.150 105 P CA 1.623 64.734 63.100 0.018 0.000 0.843 105 P CB 0.104 31.803 31.700 -0.002 0.000 0.787 106 D N -2.091 118.313 120.400 0.006 0.000 2.363 106 D HA 0.040 4.691 4.640 0.018 0.000 0.226 106 D C 1.417 177.713 176.300 -0.005 0.000 1.020 106 D CA 0.880 54.879 54.000 -0.002 0.000 0.892 106 D CB -1.096 39.699 40.800 -0.009 0.000 0.900 106 D HN 0.225 nan 8.370 nan 0.000 0.531 107 G N 0.105 108.908 108.800 0.004 0.000 2.159 107 G HA2 -0.323 3.648 3.960 0.018 0.000 0.256 107 G HA3 -0.323 3.648 3.960 0.018 0.000 0.256 107 G C 0.229 175.117 174.900 -0.021 0.000 0.977 107 G CA -0.024 45.072 45.100 -0.006 0.000 0.652 107 G HN 0.455 nan 8.290 nan 0.000 0.531 108 R N -0.510 119.979 120.500 -0.019 0.000 2.531 108 R HA 0.499 4.850 4.340 0.018 0.000 0.273 108 R C 0.488 176.771 176.300 -0.028 0.000 1.070 108 R CA -0.849 55.234 56.100 -0.028 0.000 1.112 108 R CB 0.933 31.217 30.300 -0.027 0.000 1.049 108 R HN 0.264 nan 8.270 nan 0.000 0.508 109 L N 2.973 124.173 121.223 -0.039 0.000 2.584 109 L HA -0.050 4.301 4.340 0.018 0.000 0.272 109 L C 0.596 177.441 176.870 -0.041 0.000 1.195 109 L CA 0.836 55.650 54.840 -0.043 0.000 0.920 109 L CB 0.246 42.269 42.059 -0.059 0.000 1.173 109 L HN 0.655 nan 8.230 nan 0.000 0.489 110 L N 3.693 124.895 121.223 -0.034 0.000 2.253 110 L HA 0.267 4.618 4.340 0.018 0.000 0.205 110 L C 0.558 177.386 176.870 -0.070 0.000 1.078 110 L CA 0.052 54.869 54.840 -0.038 0.000 0.805 110 L CB 0.022 42.070 42.059 -0.017 0.000 0.963 110 L HN 0.744 nan 8.230 nan 0.000 0.459 111 R N -0.617 119.825 120.500 -0.097 0.000 2.633 111 R HA 0.480 4.831 4.340 0.018 0.000 0.255 111 R C -1.111 175.015 176.300 -0.291 0.000 1.106 111 R CA -0.057 55.909 56.100 -0.223 0.000 0.959 111 R CB 1.051 31.199 30.300 -0.254 0.000 1.259 111 R HN -0.024 nan 8.270 nan 0.000 0.453 112 G N 1.941 110.525 108.800 -0.361 0.000 2.489 112 G HA2 0.690 4.661 3.960 0.018 0.000 0.327 112 G HA3 0.690 4.661 3.960 0.018 0.000 0.327 112 G C -1.668 172.966 174.900 -0.443 0.000 1.189 112 G CA -0.457 44.499 45.100 -0.239 0.000 0.962 112 G HN 0.349 nan 8.290 nan 0.000 0.486 113 Y N -0.677 119.675 120.300 0.087 0.000 2.534 113 Y HA 0.556 5.117 4.550 0.018 0.000 0.345 113 Y C -0.936 175.075 175.900 0.185 0.000 1.031 113 Y CA -1.079 57.085 58.100 0.106 0.000 1.022 113 Y CB 3.176 41.687 38.460 0.086 0.000 1.292 113 Y HN 0.512 nan 8.280 nan 0.000 0.459 114 D N 2.212 122.823 120.400 0.352 0.000 2.452 114 D HA 0.236 4.886 4.640 0.018 0.000 0.226 114 D C -1.518 175.017 176.300 0.392 0.000 1.366 114 D CA -0.387 53.824 54.000 0.352 0.000 0.986 114 D CB 0.878 41.850 40.800 0.286 0.000 1.420 114 D HN 0.668 nan 8.370 nan 0.000 0.583 115 Q N 1.355 121.365 119.800 0.349 0.000 2.456 115 Q HA 0.759 5.110 4.340 0.018 0.000 0.284 115 Q C -1.445 174.764 176.000 0.349 0.000 1.061 115 Q CA -0.966 55.062 55.803 0.375 0.000 0.799 115 Q CB 2.443 31.371 28.738 0.316 0.000 1.445 115 Q HN 0.127 nan 8.270 nan 0.000 0.411 116 D N -0.298 120.340 120.400 0.396 0.000 2.581 116 D HA 0.748 5.399 4.640 0.018 0.000 0.232 116 D C -1.523 175.009 176.300 0.386 0.000 1.143 116 D CA -0.473 53.764 54.000 0.395 0.000 0.881 116 D CB 2.135 43.219 40.800 0.473 0.000 1.500 116 D HN 0.768 nan 8.370 nan 0.000 0.458 117 A N 0.802 123.821 122.820 0.332 0.000 2.423 117 A HA 0.703 5.034 4.320 0.018 0.000 0.304 117 A C -1.896 175.877 177.584 0.314 0.000 1.104 117 A CA -0.627 51.597 52.037 0.313 0.000 0.757 117 A CB 1.168 20.303 19.000 0.224 0.000 1.313 117 A HN 0.532 nan 8.150 nan 0.000 0.423 118 Y N 0.929 121.307 120.300 0.131 0.000 2.346 118 Y HA 0.415 4.976 4.550 0.018 0.000 0.332 118 Y C -0.368 175.551 175.900 0.032 0.000 0.985 118 Y CA -1.033 57.089 58.100 0.038 0.000 1.112 118 Y CB 1.191 39.630 38.460 -0.034 0.000 1.170 118 Y HN 0.883 nan 8.280 nan 0.000 0.447 119 D N 4.516 124.666 120.400 -0.417 0.000 2.701 119 D HA -0.195 4.456 4.640 0.018 0.000 0.235 119 D C 1.203 177.434 176.300 -0.116 0.000 1.155 119 D CA 1.994 55.801 54.000 -0.322 0.000 0.649 119 D CB -1.129 39.380 40.800 -0.485 0.000 1.050 119 D HN 1.283 nan 8.370 nan 0.000 0.425 120 G N -0.824 107.963 108.800 -0.023 0.000 2.162 120 G HA2 -0.366 3.605 3.960 0.018 0.000 0.260 120 G HA3 -0.366 3.605 3.960 0.018 0.000 0.260 120 G C 0.285 175.217 174.900 0.053 0.000 0.976 120 G CA 0.782 45.895 45.100 0.023 0.000 0.655 120 G HN 0.500 nan 8.290 nan 0.000 0.533 121 K N 0.588 121.034 120.400 0.078 0.000 2.203 121 K HA 0.428 4.759 4.320 0.018 0.000 0.251 121 K C -0.617 176.094 176.600 0.186 0.000 0.944 121 K CA -1.083 55.271 56.287 0.112 0.000 0.829 121 K CB 1.093 33.651 32.500 0.097 0.000 1.125 121 K HN 0.051 nan 8.250 nan 0.000 0.430 122 D N 1.574 122.079 120.400 0.175 0.000 2.571 122 D HA -0.123 4.528 4.640 0.018 0.000 0.231 122 D C 0.028 176.501 176.300 0.288 0.000 1.133 122 D CA 0.807 54.935 54.000 0.213 0.000 0.862 122 D CB 0.378 41.274 40.800 0.160 0.000 1.179 122 D HN 0.493 nan 8.370 nan 0.000 0.474 123 Y N 2.465 122.877 120.300 0.186 0.000 2.740 123 Y HA 0.393 4.954 4.550 0.018 0.000 0.257 123 Y C 0.172 176.154 175.900 0.136 0.000 1.064 123 Y CA 0.045 58.256 58.100 0.185 0.000 1.351 123 Y CB 0.669 39.257 38.460 0.213 0.000 1.439 123 Y HN 0.431 nan 8.280 nan 0.000 0.488 124 I N 0.500 121.202 120.570 0.221 0.000 2.918 124 I HA 0.661 4.841 4.170 0.018 0.000 0.301 124 I C -1.956 174.380 176.117 0.365 0.000 1.312 124 I CA -1.088 60.303 61.300 0.151 0.000 1.007 124 I CB 2.202 40.175 38.000 -0.045 0.000 1.281 124 I HN 0.147 nan 8.210 nan 0.000 0.440 125 A N 5.918 128.998 122.820 0.432 0.000 2.437 125 A HA 0.578 4.909 4.320 0.018 0.000 0.293 125 A C -1.608 176.268 177.584 0.486 0.000 1.038 125 A CA -0.487 51.811 52.037 0.435 0.000 0.708 125 A CB 1.466 20.636 19.000 0.282 0.000 1.251 125 A HN 0.641 nan 8.150 nan 0.000 0.409 126 L N 2.545 124.004 121.223 0.394 0.000 2.513 126 L HA 0.181 4.532 4.340 0.018 0.000 0.272 126 L C 0.147 176.967 176.870 -0.083 0.000 1.187 126 L CA 0.277 55.033 54.840 -0.140 0.000 0.895 126 L CB -0.126 41.772 42.059 -0.270 0.000 1.147 126 L HN 0.708 nan 8.230 nan 0.000 0.483 127 N N 3.409 122.006 118.700 -0.172 0.000 2.399 127 N HA -0.026 4.725 4.740 0.018 0.000 0.250 127 N C 0.788 176.215 175.510 -0.138 0.000 1.272 127 N CA -0.098 52.892 53.050 -0.100 0.000 0.928 127 N CB 0.481 38.913 38.487 -0.091 0.000 1.158 127 N HN 0.708 nan 8.380 nan 0.000 0.463 128 E N 0.346 120.481 120.200 -0.108 0.000 2.209 128 E HA -0.240 4.121 4.350 0.018 0.000 0.196 128 E C 0.326 176.844 176.600 -0.137 0.000 0.993 128 E CA 1.290 57.607 56.400 -0.138 0.000 0.819 128 E CB 0.051 29.687 29.700 -0.107 0.000 0.745 128 E HN 0.576 nan 8.360 nan 0.000 0.477 129 D N 0.377 120.704 120.400 -0.122 0.000 2.384 129 D HA -0.204 4.447 4.640 0.018 0.000 0.222 129 D C 1.082 177.300 176.300 -0.138 0.000 0.976 129 D CA 0.578 54.509 54.000 -0.115 0.000 0.915 129 D CB -0.507 40.235 40.800 -0.096 0.000 0.896 129 D HN 0.412 nan 8.370 nan 0.000 0.523 130 L N -0.894 120.220 121.223 -0.181 0.000 3.976 130 L HA -0.253 4.098 4.340 0.018 0.000 0.418 130 L C 0.358 177.096 176.870 -0.219 0.000 1.177 130 L CA 0.675 55.393 54.840 -0.203 0.000 0.968 130 L CB -2.478 39.502 42.059 -0.133 0.000 1.933 130 L HN 0.108 nan 8.230 nan 0.000 0.976 131 S N -2.494 113.058 115.700 -0.248 0.000 2.684 131 S HA 0.197 4.678 4.470 0.018 0.000 0.268 131 S C 0.382 174.835 174.600 -0.245 0.000 1.075 131 S CA 0.308 58.390 58.200 -0.197 0.000 1.184 131 S CB 1.203 64.340 63.200 -0.105 0.000 1.129 131 S HN 0.632 nan 8.310 nan 0.000 0.630 132 S N -0.054 115.426 115.700 -0.367 0.000 2.651 132 S HA 0.814 5.295 4.470 0.018 0.000 0.279 132 S C -1.996 172.317 174.600 -0.478 0.000 1.148 132 S CA -0.920 57.100 58.200 -0.299 0.000 0.837 132 S CB 1.186 64.334 63.200 -0.087 0.000 1.138 132 S HN 0.337 nan 8.310 nan 0.000 0.478 133 W N 0.135 121.479 121.300 0.073 0.000 2.781 133 W HA 0.630 5.300 4.660 0.017 0.000 0.345 133 W C -0.560 175.988 176.519 0.048 0.000 1.085 133 W CA -0.583 56.816 57.345 0.089 0.000 1.198 133 W CB 2.159 31.691 29.460 0.119 0.000 1.423 133 W HN 0.599 nan 8.180 nan 0.000 0.532 134 T N 2.412 117.151 114.554 0.308 0.000 2.772 134 T HA 0.622 4.983 4.350 0.018 0.000 0.288 134 T C -0.271 174.513 174.700 0.139 0.000 0.994 134 T CA -0.427 61.779 62.100 0.176 0.000 0.951 134 T CB 0.642 69.587 68.868 0.128 0.000 0.933 134 T HN 0.484 nan 8.240 nan 0.000 0.447 135 A N 2.212 125.057 122.820 0.042 0.000 2.301 135 A HA 0.748 5.079 4.320 0.018 0.000 0.312 135 A C 1.305 178.849 177.584 -0.067 0.000 1.182 135 A CA -0.570 51.413 52.037 -0.090 0.000 0.826 135 A CB 0.533 19.428 19.000 -0.175 0.000 1.134 135 A HN 0.943 nan 8.150 nan 0.000 0.501 136 A N 1.898 124.666 122.820 -0.088 0.000 2.067 136 A HA 0.359 4.690 4.320 0.018 0.000 0.217 136 A C 0.562 178.144 177.584 -0.003 0.000 1.156 136 A CA 1.594 53.627 52.037 -0.006 0.000 0.683 136 A CB -0.350 18.682 19.000 0.054 0.000 0.808 136 A HN 0.985 nan 8.150 nan 0.000 0.455 137 D N -4.939 115.427 120.400 -0.057 0.000 2.779 137 D HA 0.189 4.840 4.640 0.018 0.000 0.331 137 D C 0.523 176.757 176.300 -0.110 0.000 1.331 137 D CA 0.285 54.270 54.000 -0.025 0.000 0.866 137 D CB -0.205 40.650 40.800 0.091 0.000 1.409 137 D HN -0.041 nan 8.370 nan 0.000 0.486 138 T N -3.197 111.297 114.554 -0.100 0.000 2.995 138 T HA 0.125 4.486 4.350 0.018 0.000 0.269 138 T C 1.766 176.297 174.700 -0.282 0.000 1.091 138 T CA 1.202 63.201 62.100 -0.167 0.000 1.128 138 T CB -0.482 68.309 68.868 -0.128 0.000 0.891 138 T HN 0.578 nan 8.240 nan 0.000 0.492 139 A N 1.942 124.571 122.820 -0.318 0.000 1.854 139 A HA 0.449 4.780 4.320 0.018 0.000 0.214 139 A C 2.826 180.159 177.584 -0.418 0.000 1.192 139 A CA 1.484 53.241 52.037 -0.467 0.000 0.611 139 A CB -1.411 17.132 19.000 -0.762 0.000 0.832 139 A HN 0.702 nan 8.150 nan 0.000 0.442 140 A N -0.699 121.822 122.820 -0.498 0.000 2.019 140 A HA -0.204 4.127 4.320 0.018 0.000 0.219 140 A C 2.047 179.297 177.584 -0.557 0.000 1.164 140 A CA 1.634 53.140 52.037 -0.885 0.000 0.644 140 A CB -0.579 17.734 19.000 -1.146 0.000 0.805 140 A HN 0.664 nan 8.150 nan 0.000 0.449 141 Q N -0.641 118.921 119.800 -0.397 0.000 2.181 141 Q HA -0.153 4.198 4.340 0.018 0.000 0.205 141 Q C 1.805 177.597 176.000 -0.347 0.000 0.980 141 Q CA 1.216 56.834 55.803 -0.308 0.000 0.862 141 Q CB -0.251 28.354 28.738 -0.222 0.000 0.905 141 Q HN 0.624 nan 8.270 nan 0.000 0.429 142 I N 0.115 120.419 120.570 -0.443 0.000 2.252 142 I HA -0.190 3.991 4.170 0.018 0.000 0.245 142 I C 2.110 177.985 176.117 -0.403 0.000 1.102 142 I CA 1.388 62.406 61.300 -0.469 0.000 1.385 142 I CB -1.471 36.031 38.000 -0.830 0.000 1.064 142 I HN 0.171 nan 8.210 nan 0.000 0.414 143 T N 0.611 114.908 114.554 -0.428 0.000 2.684 143 T HA -0.266 4.095 4.350 0.018 0.000 0.267 143 T C 1.865 176.042 174.700 -0.872 0.000 1.036 143 T CA 1.711 63.423 62.100 -0.647 0.000 1.148 143 T CB -0.269 68.174 68.868 -0.708 0.000 0.863 143 T HN 0.386 nan 8.240 nan 0.000 0.436 144 Q N 0.808 120.202 119.800 -0.677 0.000 2.077 144 Q HA -0.203 4.148 4.340 0.018 0.000 0.206 144 Q C 2.430 178.263 176.000 -0.279 0.000 0.989 144 Q CA 1.619 57.117 55.803 -0.507 0.000 0.853 144 Q CB -0.071 28.505 28.738 -0.269 0.000 0.907 144 Q HN 0.453 nan 8.270 nan 0.000 0.418 145 R N 0.119 120.486 120.500 -0.221 0.000 2.096 145 R HA -0.129 4.222 4.340 0.018 0.000 0.235 145 R C 2.442 178.696 176.300 -0.075 0.000 1.127 145 R CA 1.557 57.589 56.100 -0.113 0.000 0.968 145 R CB -0.204 30.023 30.300 -0.121 0.000 0.861 145 R HN 0.226 nan 8.270 nan 0.000 0.440 146 K N -0.022 120.299 120.400 -0.131 0.000 2.057 146 K HA -0.156 4.175 4.320 0.018 0.000 0.206 146 K C 1.468 178.148 176.600 0.133 0.000 1.050 146 K CA 1.159 57.428 56.287 -0.030 0.000 0.935 146 K CB 0.022 32.477 32.500 -0.074 0.000 0.715 146 K HN 0.138 nan 8.250 nan 0.000 0.439 147 W N 1.915 123.104 121.300 -0.185 0.000 2.436 147 W HA -0.002 4.669 4.660 0.019 0.000 0.284 147 W C 1.783 178.296 176.519 -0.010 0.000 1.225 147 W CA 0.569 57.798 57.345 -0.194 0.000 1.271 147 W CB -0.558 28.557 29.460 -0.575 0.000 1.114 147 W HN 0.260 nan 8.180 nan 0.000 0.559 148 E N 0.062 120.393 120.200 0.218 0.000 2.047 148 E HA -0.118 4.243 4.350 0.018 0.000 0.191 148 E C 2.373 179.064 176.600 0.151 0.000 0.987 148 E CA 1.453 57.990 56.400 0.229 0.000 0.799 148 E CB -0.459 29.347 29.700 0.177 0.000 0.752 148 E HN 0.083 nan 8.360 nan 0.000 0.449 149 A N 1.254 124.135 122.820 0.102 0.000 1.940 149 A HA -0.103 4.228 4.320 0.018 0.000 0.219 149 A C 2.219 179.851 177.584 0.080 0.000 1.176 149 A CA 1.715 53.796 52.037 0.073 0.000 0.631 149 A CB -0.414 18.613 19.000 0.045 0.000 0.814 149 A HN 0.271 nan 8.150 nan 0.000 0.446 150 A N -1.722 121.161 122.820 0.104 0.000 2.307 150 A HA 0.350 4.680 4.320 0.018 0.000 0.218 150 A C 0.944 178.576 177.584 0.081 0.000 1.228 150 A CA 0.123 52.208 52.037 0.081 0.000 0.857 150 A CB -0.269 18.778 19.000 0.078 0.000 0.897 150 A HN 0.429 nan 8.150 nan 0.000 0.495 151 R N -1.176 119.395 120.500 0.119 0.000 3.333 151 R HA -0.162 4.189 4.340 0.018 0.000 0.256 151 R C 0.674 177.046 176.300 0.120 0.000 1.010 151 R CA 0.534 56.709 56.100 0.125 0.000 0.680 151 R CB -2.398 27.948 30.300 0.077 0.000 1.102 151 R HN 0.352 nan 8.270 nan 0.000 0.440 152 V N -0.246 119.763 119.914 0.159 0.000 2.407 152 V HA -0.295 3.836 4.120 0.018 0.000 0.248 152 V C 2.630 178.850 176.094 0.209 0.000 1.055 152 V CA 2.336 64.686 62.300 0.083 0.000 1.049 152 V CB -0.419 31.293 31.823 -0.185 0.000 0.662 152 V HN 0.695 nan 8.190 nan 0.000 0.455 153 A N 0.017 123.059 122.820 0.371 0.000 1.902 153 A HA -0.250 4.081 4.320 0.018 0.000 0.217 153 A C 2.102 179.697 177.584 0.017 0.000 1.181 153 A CA 2.001 54.092 52.037 0.090 0.000 0.623 153 A CB -0.491 18.425 19.000 -0.140 0.000 0.818 153 A HN 0.557 nan 8.150 nan 0.000 0.443 154 E N 0.044 120.273 120.200 0.047 0.000 2.118 154 E HA -0.208 4.153 4.350 0.018 0.000 0.195 154 E C 2.206 178.824 176.600 0.029 0.000 0.992 154 E CA 1.650 58.065 56.400 0.024 0.000 0.804 154 E CB -0.274 29.444 29.700 0.031 0.000 0.741 154 E HN 0.774 nan 8.360 nan 0.000 0.458 155 Q N 0.204 120.025 119.800 0.034 0.000 2.079 155 Q HA -0.156 4.195 4.340 0.018 0.000 0.200 155 Q C 1.569 177.604 176.000 0.059 0.000 0.974 155 Q CA 1.237 57.058 55.803 0.029 0.000 0.840 155 Q CB -0.009 28.726 28.738 -0.006 0.000 0.898 155 Q HN 0.252 nan 8.270 nan 0.000 0.430 156 D N 0.377 120.809 120.400 0.053 0.000 2.104 156 D HA -0.171 4.479 4.640 0.018 0.000 0.194 156 D C 1.780 178.154 176.300 0.122 0.000 0.994 156 D CA 1.047 55.108 54.000 0.101 0.000 0.830 156 D CB -0.177 40.661 40.800 0.064 0.000 0.959 156 D HN 0.137 nan 8.370 nan 0.000 0.452 157 R N 0.567 121.091 120.500 0.040 0.000 2.091 157 R HA -0.132 4.219 4.340 0.018 0.000 0.238 157 R C 2.055 178.371 176.300 0.027 0.000 1.136 157 R CA 1.596 57.703 56.100 0.010 0.000 0.959 157 R CB -0.168 30.117 30.300 -0.026 0.000 0.856 157 R HN 0.115 nan 8.270 nan 0.000 0.437 158 A N 0.094 122.943 122.820 0.048 0.000 1.902 158 A HA -0.214 4.117 4.320 0.018 0.000 0.217 158 A C 2.008 179.634 177.584 0.070 0.000 1.181 158 A CA 1.326 53.390 52.037 0.045 0.000 0.623 158 A CB -0.875 18.155 19.000 0.050 0.000 0.818 158 A HN 0.637 nan 8.150 nan 0.000 0.443 159 Y N 0.569 120.882 120.300 0.022 0.000 2.114 159 Y HA -0.153 4.407 4.550 0.017 0.000 0.284 159 Y C 1.894 177.830 175.900 0.059 0.000 1.143 159 Y CA 1.954 60.084 58.100 0.050 0.000 1.135 159 Y CB -0.433 38.076 38.460 0.082 0.000 0.980 159 Y HN 0.192 nan 8.280 nan 0.000 0.499 160 L N 0.055 121.224 121.223 -0.091 0.000 2.141 160 L HA -0.160 4.191 4.340 0.018 0.000 0.209 160 L C 2.174 178.932 176.870 -0.186 0.000 1.094 160 L CA 1.622 56.351 54.840 -0.184 0.000 0.763 160 L CB -0.433 41.640 42.059 0.023 0.000 0.908 160 L HN 0.279 nan 8.230 nan 0.000 0.437 161 E N -0.594 119.534 120.200 -0.120 0.000 2.385 161 E HA -0.005 4.356 4.350 0.018 0.000 0.194 161 E C 1.645 178.180 176.600 -0.109 0.000 1.013 161 E CA 0.526 56.868 56.400 -0.097 0.000 0.866 161 E CB 0.227 29.891 29.700 -0.060 0.000 0.832 161 E HN 0.535 nan 8.360 nan 0.000 0.500 162 G N 0.926 109.644 108.800 -0.136 0.000 2.583 162 G HA2 -0.016 3.955 3.960 0.018 0.000 0.214 162 G HA3 -0.016 3.955 3.960 0.018 0.000 0.214 162 G C 1.037 175.845 174.900 -0.153 0.000 2.072 162 G CA -0.315 44.721 45.100 -0.107 0.000 0.745 162 G HN 0.079 nan 8.290 nan 0.000 0.762 163 L N 0.817 121.953 121.223 -0.145 0.000 2.081 163 L HA -0.093 4.258 4.340 0.018 0.000 0.212 163 L C 2.749 179.469 176.870 -0.249 0.000 1.080 163 L CA 2.051 56.821 54.840 -0.116 0.000 0.754 163 L CB -0.795 41.318 42.059 0.089 0.000 0.893 163 L HN 0.402 nan 8.230 nan 0.000 0.433 164 c N -1.285 116.944 118.600 -0.618 0.000 2.436 164 c HA -0.156 4.425 4.570 0.018 0.000 0.277 164 c C 2.911 176.866 174.090 -0.226 0.000 1.241 164 c CA 1.537 57.563 56.329 -0.504 0.000 1.721 164 c CB -0.993 41.088 42.510 -0.715 0.000 2.043 164 c HN 0.597 nan 8.230 nan 0.000 0.472 165 V N -0.368 119.422 119.914 -0.207 0.000 2.427 165 V HA -0.130 4.000 4.120 0.018 0.000 0.248 165 V C 2.120 178.125 176.094 -0.148 0.000 1.051 165 V CA 2.415 64.632 62.300 -0.139 0.000 1.048 165 V CB -1.156 30.603 31.823 -0.107 0.000 0.666 165 V HN 0.631 nan 8.190 nan 0.000 0.456 166 E N 1.949 122.058 120.200 -0.151 0.000 2.072 166 E HA -0.134 4.227 4.350 0.018 0.000 0.191 166 E C 2.469 178.943 176.600 -0.209 0.000 0.985 166 E CA 1.719 58.034 56.400 -0.141 0.000 0.801 166 E CB -0.268 29.371 29.700 -0.102 0.000 0.750 166 E HN 0.870 nan 8.360 nan 0.000 0.452 167 S N 1.057 116.603 115.700 -0.257 0.000 2.387 167 S HA -0.115 4.366 4.470 0.018 0.000 0.226 167 S C 2.088 176.173 174.600 -0.858 0.000 1.026 167 S CA 0.565 58.462 58.200 -0.506 0.000 0.972 167 S CB -0.306 62.700 63.200 -0.323 0.000 0.814 167 S HN 0.171 nan 8.310 nan 0.000 0.477 168 L N 2.059 123.003 121.223 -0.465 0.000 2.046 168 L HA 0.047 4.398 4.340 0.018 0.000 0.208 168 L C 2.577 179.277 176.870 -0.282 0.000 1.077 168 L CA 1.585 56.238 54.840 -0.312 0.000 0.747 168 L CB -0.806 41.187 42.059 -0.110 0.000 0.896 168 L HN 0.196 nan 8.230 nan 0.000 0.432 169 R N -0.625 119.734 120.500 -0.235 0.000 2.094 169 R HA -0.233 4.118 4.340 0.018 0.000 0.239 169 R C 2.499 178.679 176.300 -0.200 0.000 1.137 169 R CA 2.050 58.037 56.100 -0.187 0.000 0.943 169 R CB -0.521 29.696 30.300 -0.138 0.000 0.850 169 R HN 0.409 nan 8.270 nan 0.000 0.433 170 R N -0.023 120.337 120.500 -0.232 0.000 2.081 170 R HA -0.186 4.165 4.340 0.018 0.000 0.235 170 R C 2.012 178.259 176.300 -0.088 0.000 1.131 170 R CA 1.656 57.661 56.100 -0.158 0.000 0.960 170 R CB -0.250 29.966 30.300 -0.140 0.000 0.856 170 R HN 0.215 nan 8.270 nan 0.000 0.436 171 Y N 0.908 121.084 120.300 -0.206 0.000 2.181 171 Y HA -0.180 4.380 4.550 0.017 0.000 0.288 171 Y C 2.197 177.693 175.900 -0.673 0.000 1.146 171 Y CA 0.812 58.651 58.100 -0.435 0.000 1.164 171 Y CB -0.834 37.320 38.460 -0.509 0.000 0.982 171 Y HN 0.064 nan 8.280 nan 0.000 0.515 172 L N -0.345 120.659 121.223 -0.365 0.000 2.083 172 L HA -0.210 4.141 4.340 0.018 0.000 0.209 172 L C 2.502 179.171 176.870 -0.334 0.000 1.083 172 L CA 1.802 56.381 54.840 -0.435 0.000 0.752 172 L CB -0.439 41.367 42.059 -0.421 0.000 0.899 172 L HN 0.135 nan 8.230 nan 0.000 0.433 173 E N 0.545 120.610 120.200 -0.226 0.000 2.028 173 E HA -0.187 4.174 4.350 0.018 0.000 0.190 173 E C 1.931 178.452 176.600 -0.132 0.000 0.984 173 E CA 1.379 57.690 56.400 -0.148 0.000 0.800 173 E CB -0.084 29.559 29.700 -0.096 0.000 0.758 173 E HN 0.275 nan 8.360 nan 0.000 0.448 174 N N -0.035 118.599 118.700 -0.111 0.000 2.149 174 N HA -0.097 4.654 4.740 0.018 0.000 0.188 174 N C 1.294 176.748 175.510 -0.093 0.000 1.019 174 N CA 1.541 54.570 53.050 -0.035 0.000 0.857 174 N CB -0.536 38.009 38.487 0.097 0.000 0.997 174 N HN 0.305 nan 8.380 nan 0.000 0.426 175 G N 0.641 109.190 108.800 -0.419 0.000 3.609 175 G HA2 0.014 3.985 3.960 0.018 0.000 0.280 175 G HA3 0.014 3.985 3.960 0.018 0.000 0.280 175 G C 1.154 175.834 174.900 -0.368 0.000 1.155 175 G CA -0.257 44.476 45.100 -0.612 0.000 0.876 175 G HN 0.391 nan 8.290 nan 0.000 0.535 176 K N 0.512 120.777 120.400 -0.225 0.000 2.147 176 K HA -0.107 4.223 4.320 0.018 0.000 0.205 176 K C 1.756 178.305 176.600 -0.084 0.000 1.049 176 K CA 1.361 57.556 56.287 -0.153 0.000 0.936 176 K CB -0.149 32.287 32.500 -0.106 0.000 0.722 176 K HN 0.381 nan 8.250 nan 0.000 0.446 177 E N 1.433 121.600 120.200 -0.056 0.000 2.118 177 E HA -0.218 4.143 4.350 0.018 0.000 0.195 177 E C 1.533 178.122 176.600 -0.018 0.000 0.992 177 E CA 2.231 58.620 56.400 -0.018 0.000 0.804 177 E CB 0.016 29.719 29.700 0.005 0.000 0.741 177 E HN 0.632 nan 8.360 nan 0.000 0.458 178 T N -1.739 112.791 114.554 -0.040 0.000 3.071 178 T HA 0.117 4.478 4.350 0.018 0.000 0.239 178 T C 2.119 176.772 174.700 -0.079 0.000 0.997 178 T CA 0.114 62.181 62.100 -0.056 0.000 1.134 178 T CB -0.527 68.332 68.868 -0.016 0.000 0.928 178 T HN 0.098 nan 8.240 nan 0.000 0.453 179 L N 0.942 122.096 121.223 -0.114 0.000 2.131 179 L HA -0.010 4.341 4.340 0.018 0.000 0.210 179 L C 2.307 179.214 176.870 0.063 0.000 1.092 179 L CA 1.366 56.170 54.840 -0.060 0.000 0.759 179 L CB -0.609 41.265 42.059 -0.308 0.000 0.903 179 L HN 0.385 nan 8.230 nan 0.000 0.435 180 Q N -0.331 119.472 119.800 0.005 0.000 2.189 180 Q HA 0.158 4.509 4.340 0.018 0.000 0.221 180 Q C 0.162 176.227 176.000 0.108 0.000 0.848 180 Q CA -0.112 55.744 55.803 0.089 0.000 1.007 180 Q CB 0.639 29.384 28.738 0.011 0.000 1.116 180 Q HN 0.254 nan 8.270 nan 0.000 0.481 181 R N 0.937 121.507 120.500 0.118 0.000 2.437 181 R HA 0.598 4.948 4.340 0.018 0.000 0.310 181 R C -1.330 175.112 176.300 0.237 0.000 0.955 181 R CA -0.236 55.942 56.100 0.130 0.000 0.851 181 R CB 1.195 31.540 30.300 0.074 0.000 1.161 181 R HN 0.072 nan 8.270 nan 0.000 0.446 182 A N 4.092 127.057 122.820 0.242 0.000 2.290 182 A HA 0.319 4.650 4.320 0.018 0.000 0.310 182 A C -0.991 176.786 177.584 0.321 0.000 1.202 182 A CA -0.706 51.535 52.037 0.339 0.000 0.837 182 A CB 0.754 19.899 19.000 0.241 0.000 1.139 182 A HN 0.737 nan 8.150 nan 0.000 0.509 183 D N 4.621 125.261 120.400 0.400 0.000 2.329 183 D HA 0.381 5.032 4.640 0.018 0.000 0.232 183 D C -2.448 174.012 176.300 0.267 0.000 1.088 183 D CA -0.973 53.198 54.000 0.286 0.000 0.835 183 D CB 1.691 42.641 40.800 0.249 0.000 1.078 183 D HN 0.333 nan 8.370 nan 0.000 0.495 184 P HA 0.185 nan 4.420 nan 0.000 0.274 184 P C -2.641 174.675 177.300 0.027 0.000 1.237 184 P CA -1.306 61.849 63.100 0.092 0.000 0.793 184 P CB 0.202 31.974 31.700 0.120 0.000 0.977 185 P HA 0.191 nan 4.420 nan 0.000 0.275 185 P C -0.522 176.846 177.300 0.112 0.000 1.227 185 P CA -0.056 63.093 63.100 0.082 0.000 0.781 185 P CB 0.632 32.266 31.700 -0.110 0.000 0.906 186 K N 1.563 122.067 120.400 0.175 0.000 2.276 186 K HA 0.371 4.701 4.320 0.018 0.000 0.285 186 K C 0.561 177.291 176.600 0.216 0.000 1.062 186 K CA -0.226 56.156 56.287 0.159 0.000 0.918 186 K CB 0.416 33.001 32.500 0.142 0.000 1.055 186 K HN 0.498 nan 8.250 nan 0.000 0.477 187 T N 0.256 114.925 114.554 0.191 0.000 2.887 187 T HA 0.494 4.855 4.350 0.018 0.000 0.288 187 T C -0.653 174.227 174.700 0.300 0.000 1.021 187 T CA -0.949 61.282 62.100 0.219 0.000 1.000 187 T CB 1.436 70.367 68.868 0.106 0.000 1.034 187 T HN 0.809 nan 8.240 nan 0.000 0.467 188 H N -0.810 118.381 119.070 0.202 0.000 3.068 188 H HA 0.549 5.116 4.556 0.018 0.000 0.342 188 H C -2.233 173.288 175.328 0.323 0.000 1.284 188 H CA -0.897 55.275 56.048 0.207 0.000 1.181 188 H CB 0.922 30.775 29.762 0.151 0.000 1.898 188 H HN 0.567 nan 8.280 nan 0.000 0.540 189 V N 2.589 122.695 119.914 0.321 0.000 2.417 189 V HA 0.394 4.524 4.120 0.018 0.000 0.291 189 V C 0.596 176.994 176.094 0.507 0.000 1.024 189 V CA -0.157 62.374 62.300 0.384 0.000 0.861 189 V CB 1.439 33.553 31.823 0.484 0.000 0.985 189 V HN 0.994 nan 8.190 nan 0.000 0.436 190 T N 0.886 115.668 114.554 0.380 0.000 2.945 190 T HA 0.544 4.905 4.350 0.018 0.000 0.286 190 T C -0.663 173.977 174.700 -0.099 0.000 1.025 190 T CA -0.618 61.626 62.100 0.241 0.000 1.039 190 T CB 1.772 70.835 68.868 0.325 0.000 1.068 190 T HN 0.742 nan 8.240 nan 0.000 0.497 191 H N 0.987 119.638 119.070 -0.698 0.000 2.689 191 H HA 0.382 4.948 4.556 0.018 0.000 0.346 191 H C -1.608 173.181 175.328 -0.897 0.000 1.037 191 H CA -0.494 54.956 56.048 -0.997 0.000 1.234 191 H CB 1.185 29.676 29.762 -2.119 0.000 1.572 191 H HN 0.922 nan 8.280 nan 0.000 0.524 192 H N 4.917 123.635 119.070 -0.587 0.000 3.181 192 H HA 0.248 4.815 4.556 0.018 0.000 0.331 192 H C -2.602 172.476 175.328 -0.416 0.000 0.988 192 H CA -1.517 54.314 56.048 -0.361 0.000 1.449 192 H CB 1.900 31.529 29.762 -0.222 0.000 1.749 192 H HN 0.481 nan 8.280 nan 0.000 0.501 193 P HA 0.018 nan 4.420 nan 0.000 0.264 193 P C 0.387 177.610 177.300 -0.129 0.000 1.193 193 P CA 0.427 63.410 63.100 -0.195 0.000 0.763 193 P CB 0.959 32.594 31.700 -0.109 0.000 0.810 194 I N 0.774 121.261 120.570 -0.138 0.000 2.628 194 I HA -0.043 4.138 4.170 0.018 0.000 0.255 194 I C 1.186 177.250 176.117 -0.089 0.000 1.119 194 I CA 1.119 62.355 61.300 -0.107 0.000 1.448 194 I CB 0.116 38.049 38.000 -0.111 0.000 1.133 194 I HN 0.447 nan 8.210 nan 0.000 0.438 195 S N -1.671 113.970 115.700 -0.098 0.000 2.790 195 S HA 0.249 4.730 4.470 0.018 0.000 0.292 195 S C 0.034 174.547 174.600 -0.145 0.000 1.197 195 S CA -0.716 57.424 58.200 -0.100 0.000 0.851 195 S CB 1.138 64.291 63.200 -0.079 0.000 1.217 195 S HN -0.068 nan 8.310 nan 0.000 0.526 196 D N 0.589 120.854 120.400 -0.225 0.000 2.158 196 D HA -0.046 4.605 4.640 0.018 0.000 0.197 196 D C 0.859 176.861 176.300 -0.497 0.000 0.995 196 D CA 1.953 55.692 54.000 -0.435 0.000 0.846 196 D CB -0.283 40.098 40.800 -0.697 0.000 0.941 196 D HN 0.755 nan 8.370 nan 0.000 0.456 197 H N -1.444 117.607 119.070 -0.032 0.000 2.767 197 H HA 0.371 4.937 4.556 0.018 0.000 0.260 197 H C -0.301 174.995 175.328 -0.054 0.000 1.172 197 H CA -0.299 55.730 56.048 -0.031 0.000 1.048 197 H CB 0.996 30.747 29.762 -0.018 0.000 1.697 197 H HN -0.064 nan 8.280 nan 0.000 0.606 198 E N 1.803 121.996 120.200 -0.012 0.000 2.248 198 E HA 0.427 4.788 4.350 0.018 0.000 0.267 198 E C -0.982 175.525 176.600 -0.155 0.000 0.877 198 E CA -1.062 55.292 56.400 -0.077 0.000 0.759 198 E CB 3.282 32.937 29.700 -0.074 0.000 1.182 198 E HN 0.097 nan 8.360 nan 0.000 0.418 199 V N -0.423 119.352 119.914 -0.233 0.000 2.823 199 V HA 0.616 4.747 4.120 0.018 0.000 0.312 199 V C -0.293 175.562 176.094 -0.399 0.000 1.072 199 V CA -0.678 61.395 62.300 -0.378 0.000 0.937 199 V CB 1.917 33.399 31.823 -0.569 0.000 1.013 199 V HN 0.548 nan 8.190 nan 0.000 0.430 200 T N 5.789 120.108 114.554 -0.392 0.000 2.744 200 T HA 0.618 4.979 4.350 0.018 0.000 0.291 200 T C -0.214 174.244 174.700 -0.404 0.000 0.957 200 T CA -0.147 61.744 62.100 -0.349 0.000 1.002 200 T CB 0.622 69.346 68.868 -0.240 0.000 0.919 200 T HN 0.614 nan 8.240 nan 0.000 0.468 201 L N 3.929 124.881 121.223 -0.452 0.000 2.282 201 L HA 0.594 4.945 4.340 0.018 0.000 0.288 201 L C 0.448 177.255 176.870 -0.105 0.000 1.033 201 L CA -0.752 53.889 54.840 -0.331 0.000 0.807 201 L CB 1.254 42.979 42.059 -0.556 0.000 1.209 201 L HN 0.415 nan 8.230 nan 0.000 0.423 202 R N 2.768 123.323 120.500 0.093 0.000 2.439 202 R HA 0.390 4.741 4.340 0.018 0.000 0.310 202 R C -1.277 175.144 176.300 0.203 0.000 0.955 202 R CA -0.457 55.684 56.100 0.069 0.000 0.853 202 R CB 1.604 31.727 30.300 -0.294 0.000 1.171 202 R HN 0.712 nan 8.270 nan 0.000 0.449 203 c N 6.511 125.274 118.600 0.272 0.000 2.303 203 c HA 0.490 5.070 4.570 0.018 0.000 0.341 203 c C -0.820 173.247 174.090 -0.039 0.000 1.244 203 c CA -0.569 55.793 56.329 0.055 0.000 1.765 203 c CB -0.676 41.652 42.510 -0.303 0.000 2.379 203 c HN 0.881 nan 8.230 nan 0.000 0.530 204 W N 4.441 125.699 121.300 -0.070 0.000 2.469 204 W HA 0.602 5.273 4.660 0.018 0.000 0.320 204 W C -0.002 176.561 176.519 0.073 0.000 1.086 204 W CA -0.362 56.984 57.345 0.001 0.000 1.211 204 W CB 1.437 30.735 29.460 -0.269 0.000 1.298 204 W HN 0.894 nan 8.180 nan 0.000 0.525 205 A N 4.860 127.942 122.820 0.438 0.000 2.319 205 A HA 0.882 5.213 4.320 0.018 0.000 0.310 205 A C -1.414 176.549 177.584 0.632 0.000 1.152 205 A CA -0.578 51.696 52.037 0.395 0.000 0.783 205 A CB 0.660 19.735 19.000 0.125 0.000 1.184 205 A HN 0.687 nan 8.150 nan 0.000 0.474 206 L N 1.283 122.822 121.223 0.527 0.000 2.371 206 L HA 0.717 5.068 4.340 0.018 0.000 0.262 206 L C 1.115 178.163 176.870 0.296 0.000 1.006 206 L CA -0.218 54.856 54.840 0.391 0.000 0.818 206 L CB 2.214 44.444 42.059 0.284 0.000 1.354 206 L HN 1.277 nan 8.230 nan 0.000 0.415 207 G N 1.568 110.429 108.800 0.102 0.000 2.160 207 G HA2 -0.296 3.675 3.960 0.018 0.000 0.251 207 G HA3 -0.296 3.675 3.960 0.018 0.000 0.251 207 G C -0.288 174.684 174.900 0.119 0.000 1.008 207 G CA 0.563 45.703 45.100 0.066 0.000 0.724 207 G HN 0.549 nan 8.290 nan 0.000 0.514 208 F N -1.282 118.733 119.950 0.108 0.000 2.432 208 F HA 0.864 5.402 4.527 0.018 0.000 0.329 208 F C -0.273 175.726 175.800 0.332 0.000 1.076 208 F CA -2.659 55.374 58.000 0.055 0.000 1.018 208 F CB 1.216 40.029 39.000 -0.312 0.000 1.201 208 F HN 0.178 nan 8.300 nan 0.000 0.489 209 Y N 3.210 123.785 120.300 0.459 0.000 2.442 209 Y HA 0.490 5.051 4.550 0.019 0.000 0.330 209 Y C -2.953 173.262 175.900 0.525 0.000 1.100 209 Y CA -2.555 55.841 58.100 0.493 0.000 1.034 209 Y CB 2.224 40.883 38.460 0.332 0.000 1.285 209 Y HN 0.513 nan 8.280 nan 0.000 0.440 210 P HA 0.221 nan 4.420 nan 0.000 0.286 210 P C -0.050 177.198 177.300 -0.087 0.000 1.293 210 P CA 0.441 63.104 63.100 -0.729 0.000 0.770 210 P CB 0.912 32.265 31.700 -0.578 0.000 1.206 211 A N -0.879 121.640 122.820 -0.502 0.000 1.969 211 A HA -0.116 4.215 4.320 0.018 0.000 0.218 211 A C 1.136 178.701 177.584 -0.031 0.000 1.169 211 A CA 1.115 52.790 52.037 -0.604 0.000 0.635 211 A CB -1.191 16.976 19.000 -1.388 0.000 0.810 211 A HN 0.600 nan 8.150 nan 0.000 0.445 212 E N -0.062 120.068 120.200 -0.115 0.000 2.480 212 E HA 0.350 4.711 4.350 0.018 0.000 0.258 212 E C -0.526 176.055 176.600 -0.031 0.000 0.984 212 E CA 0.488 56.834 56.400 -0.090 0.000 0.930 212 E CB -0.039 29.575 29.700 -0.144 0.000 0.936 212 E HN 0.417 nan 8.360 nan 0.000 0.466 213 I N 2.899 123.430 120.570 -0.063 0.000 2.984 213 I HA 0.365 4.546 4.170 0.018 0.000 0.303 213 I C -1.335 174.716 176.117 -0.111 0.000 1.381 213 I CA -0.435 60.792 61.300 -0.122 0.000 0.988 213 I CB 2.320 40.083 38.000 -0.396 0.000 1.307 213 I HN 0.483 nan 8.210 nan 0.000 0.460 214 T N 6.342 120.832 114.554 -0.108 0.000 2.841 214 T HA 0.597 4.958 4.350 0.018 0.000 0.285 214 T C -0.897 173.751 174.700 -0.088 0.000 0.991 214 T CA -0.432 61.620 62.100 -0.081 0.000 0.966 214 T CB 1.253 70.086 68.868 -0.059 0.000 0.962 214 T HN 0.275 nan 8.240 nan 0.000 0.438 215 L N 3.881 125.057 121.223 -0.080 0.000 2.376 215 L HA 0.693 5.044 4.340 0.018 0.000 0.275 215 L C -0.020 176.811 176.870 -0.065 0.000 0.987 215 L CA -0.769 54.014 54.840 -0.095 0.000 0.828 215 L CB 2.034 44.032 42.059 -0.103 0.000 1.249 215 L HN 0.804 nan 8.230 nan 0.000 0.409 216 T N -2.099 112.412 114.554 -0.072 0.000 2.909 216 T HA 0.531 4.891 4.350 0.018 0.000 0.299 216 T C -1.268 173.432 174.700 0.000 0.000 1.073 216 T CA -0.702 61.405 62.100 0.012 0.000 0.999 216 T CB 1.428 70.317 68.868 0.035 0.000 1.098 216 T HN 0.360 nan 8.240 nan 0.000 0.477 217 W N 1.232 122.618 121.300 0.143 0.000 2.469 217 W HA 0.584 5.255 4.660 0.018 0.000 0.320 217 W C 0.358 176.984 176.519 0.178 0.000 1.086 217 W CA -0.567 56.895 57.345 0.196 0.000 1.211 217 W CB 1.694 31.272 29.460 0.198 0.000 1.298 217 W HN 0.640 nan 8.180 nan 0.000 0.525 218 Q N 2.239 122.344 119.800 0.507 0.000 2.348 218 Q HA 0.525 4.875 4.340 0.018 0.000 0.271 218 Q C -0.705 175.400 176.000 0.175 0.000 1.067 218 Q CA -1.279 54.689 55.803 0.275 0.000 0.839 218 Q CB 2.730 31.584 28.738 0.193 0.000 1.354 218 Q HN 0.370 nan 8.270 nan 0.000 0.447 219 R N 1.712 122.177 120.500 -0.059 0.000 2.439 219 R HA 0.150 4.501 4.340 0.018 0.000 0.310 219 R C -1.078 175.110 176.300 -0.187 0.000 0.955 219 R CA -0.242 55.628 56.100 -0.383 0.000 0.853 219 R CB 0.686 30.637 30.300 -0.582 0.000 1.171 219 R HN 0.639 nan 8.270 nan 0.000 0.449 220 D N 3.797 124.108 120.400 -0.149 0.000 2.701 220 D HA -0.200 4.451 4.640 0.018 0.000 0.235 220 D C 0.738 177.026 176.300 -0.020 0.000 1.155 220 D CA 1.901 55.866 54.000 -0.058 0.000 0.649 220 D CB -1.104 39.659 40.800 -0.061 0.000 1.050 220 D HN 1.082 nan 8.370 nan 0.000 0.425 221 G N -0.683 108.124 108.800 0.012 0.000 2.162 221 G HA2 -0.342 3.629 3.960 0.018 0.000 0.260 221 G HA3 -0.342 3.629 3.960 0.018 0.000 0.260 221 G C 0.032 174.926 174.900 -0.011 0.000 0.976 221 G CA 0.540 45.651 45.100 0.019 0.000 0.655 221 G HN 0.512 nan 8.290 nan 0.000 0.533 222 E N 0.789 120.982 120.200 -0.011 0.000 2.195 222 E HA 0.325 4.686 4.350 0.018 0.000 0.271 222 E C -0.741 175.867 176.600 0.013 0.000 0.923 222 E CA -0.917 55.476 56.400 -0.012 0.000 0.790 222 E CB 1.055 30.746 29.700 -0.016 0.000 1.155 222 E HN 0.247 nan 8.360 nan 0.000 0.402 223 D N 2.245 122.653 120.400 0.013 0.000 2.443 223 D HA -0.007 4.644 4.640 0.018 0.000 0.239 223 D C 0.201 176.543 176.300 0.069 0.000 1.136 223 D CA 0.440 54.466 54.000 0.045 0.000 0.879 223 D CB 0.859 41.670 40.800 0.019 0.000 1.195 223 D HN 0.251 nan 8.370 nan 0.000 0.443 224 Q N 1.279 121.152 119.800 0.121 0.000 2.211 224 Q HA 0.097 4.448 4.340 0.018 0.000 0.301 224 Q C 1.061 177.132 176.000 0.118 0.000 0.884 224 Q CA -0.149 55.730 55.803 0.127 0.000 1.115 224 Q CB 0.504 29.358 28.738 0.193 0.000 1.217 224 Q HN 0.404 nan 8.270 nan 0.000 0.451 225 T N 0.816 115.422 114.554 0.086 0.000 2.620 225 T HA -0.266 4.094 4.350 0.018 0.000 0.267 225 T C 1.714 176.450 174.700 0.060 0.000 1.044 225 T CA 1.967 64.108 62.100 0.069 0.000 1.161 225 T CB 0.146 69.039 68.868 0.042 0.000 0.862 225 T HN 0.228 nan 8.240 nan 0.000 0.438 226 Q N 0.831 120.660 119.800 0.048 0.000 2.124 226 Q HA -0.095 4.256 4.340 0.018 0.000 0.202 226 Q C 1.661 177.686 176.000 0.042 0.000 0.977 226 Q CA 1.407 57.233 55.803 0.037 0.000 0.850 226 Q CB -0.232 28.523 28.738 0.029 0.000 0.901 226 Q HN 0.480 nan 8.270 nan 0.000 0.429 227 D N -1.027 119.406 120.400 0.055 0.000 2.350 227 D HA 0.031 4.682 4.640 0.018 0.000 0.213 227 D C -0.279 176.051 176.300 0.049 0.000 1.031 227 D CA 0.282 54.310 54.000 0.045 0.000 0.861 227 D CB 0.294 41.123 40.800 0.048 0.000 0.926 227 D HN 0.103 nan 8.370 nan 0.000 0.520 228 T N 1.275 115.883 114.554 0.090 0.000 2.794 228 T HA 0.100 4.461 4.350 0.018 0.000 0.296 228 T C 0.231 174.996 174.700 0.108 0.000 0.949 228 T CA -0.258 61.923 62.100 0.134 0.000 1.101 228 T CB 1.936 70.937 68.868 0.221 0.000 0.905 228 T HN -0.036 nan 8.240 nan 0.000 0.516 229 E N 2.911 123.189 120.200 0.130 0.000 2.167 229 E HA 0.328 4.688 4.350 0.018 0.000 0.284 229 E C -1.285 175.371 176.600 0.094 0.000 1.016 229 E CA -0.715 55.755 56.400 0.116 0.000 0.817 229 E CB 0.549 30.351 29.700 0.170 0.000 1.080 229 E HN 0.275 nan 8.360 nan 0.000 0.397 230 L N 6.805 128.001 121.223 -0.046 0.000 2.342 230 L HA 0.257 4.608 4.340 0.018 0.000 0.276 230 L C -0.681 175.999 176.870 -0.316 0.000 0.997 230 L CA -0.857 53.897 54.840 -0.144 0.000 0.838 230 L CB 1.400 43.424 42.059 -0.058 0.000 1.224 230 L HN 0.370 nan 8.230 nan 0.000 0.416 231 V N 1.717 121.252 119.914 -0.631 0.000 2.881 231 V HA 0.432 4.563 4.120 0.018 0.000 0.303 231 V C 0.433 176.319 176.094 -0.347 0.000 1.070 231 V CA -0.776 61.151 62.300 -0.622 0.000 1.074 231 V CB 1.002 32.190 31.823 -1.059 0.000 1.012 231 V HN 0.907 nan 8.190 nan 0.000 0.482 232 E N 1.956 122.017 120.200 -0.231 0.000 2.414 232 E HA 0.085 4.446 4.350 0.018 0.000 0.263 232 E C -0.026 176.522 176.600 -0.088 0.000 1.000 232 E CA -0.239 56.084 56.400 -0.128 0.000 0.914 232 E CB 0.491 30.138 29.700 -0.087 0.000 0.948 232 E HN 0.906 nan 8.360 nan 0.000 0.444 233 T N 5.427 119.969 114.554 -0.019 0.000 2.908 233 T HA 0.024 4.385 4.350 0.018 0.000 0.301 233 T C 0.072 174.841 174.700 0.116 0.000 1.019 233 T CA 0.327 62.480 62.100 0.088 0.000 1.152 233 T CB 0.041 68.975 68.868 0.110 0.000 0.966 233 T HN 0.453 nan 8.240 nan 0.000 0.540 234 R N 3.255 123.859 120.500 0.173 0.000 2.686 234 R HA 0.570 4.921 4.340 0.018 0.000 0.283 234 R C -3.309 173.091 176.300 0.167 0.000 0.978 234 R CA -2.499 53.692 56.100 0.153 0.000 0.897 234 R CB 1.572 31.917 30.300 0.075 0.000 1.192 234 R HN 0.258 nan 8.270 nan 0.000 0.457 235 P HA 0.118 nan 4.420 nan 0.000 0.280 235 P C -0.096 177.088 177.300 -0.193 0.000 1.244 235 P CA -0.226 62.720 63.100 -0.256 0.000 0.784 235 P CB 1.710 33.308 31.700 -0.170 0.000 0.913 236 A N 3.104 125.757 122.820 -0.279 0.000 2.072 236 A HA 0.315 4.646 4.320 0.018 0.000 0.216 236 A C 1.671 179.182 177.584 -0.122 0.000 1.156 236 A CA 1.259 53.208 52.037 -0.148 0.000 0.701 236 A CB -1.211 17.705 19.000 -0.139 0.000 0.816 236 A HN 0.682 nan 8.150 nan 0.000 0.458 237 G N 0.080 108.781 108.800 -0.164 0.000 2.176 237 G HA2 -0.260 3.711 3.960 0.018 0.000 0.232 237 G HA3 -0.260 3.711 3.960 0.018 0.000 0.232 237 G C 0.149 174.988 174.900 -0.102 0.000 0.986 237 G CA 0.715 45.747 45.100 -0.113 0.000 0.643 237 G HN 0.851 nan 8.290 nan 0.000 0.522 238 D N -0.468 119.861 120.400 -0.118 0.000 2.559 238 D HA 0.358 5.009 4.640 0.018 0.000 0.234 238 D C 1.224 177.467 176.300 -0.096 0.000 1.226 238 D CA 0.284 54.232 54.000 -0.087 0.000 0.830 238 D CB -0.218 40.542 40.800 -0.067 0.000 1.028 238 D HN 1.151 nan 8.370 nan 0.000 0.492 239 R N -1.544 118.877 120.500 -0.131 0.000 3.405 239 R HA -0.225 4.126 4.340 0.018 0.000 0.458 239 R C -0.385 175.813 176.300 -0.169 0.000 0.589 239 R CA 1.705 57.741 56.100 -0.106 0.000 1.480 239 R CB -2.953 27.305 30.300 -0.071 0.000 2.107 239 R HN 0.322 nan 8.270 nan 0.000 0.379 240 T N -1.531 112.873 114.554 -0.249 0.000 2.862 240 T HA 0.722 5.083 4.350 0.018 0.000 0.276 240 T C 0.017 174.285 174.700 -0.721 0.000 0.974 240 T CA -0.489 61.459 62.100 -0.254 0.000 0.966 240 T CB 1.027 69.830 68.868 -0.108 0.000 1.072 240 T HN 0.201 nan 8.240 nan 0.000 0.538 241 F N -0.325 119.334 119.950 -0.484 0.000 2.598 241 F HA 0.613 5.151 4.527 0.018 0.000 0.327 241 F C 0.432 175.661 175.800 -0.953 0.000 1.057 241 F CA -1.010 56.579 58.000 -0.684 0.000 0.957 241 F CB 2.314 40.888 39.000 -0.712 0.000 1.278 241 F HN 0.560 nan 8.300 nan 0.000 0.484 242 Q N 1.053 120.740 119.800 -0.188 0.000 2.389 242 Q HA 0.608 4.959 4.340 0.018 0.000 0.277 242 Q C -1.416 174.803 176.000 0.366 0.000 1.082 242 Q CA -1.256 54.656 55.803 0.181 0.000 0.810 242 Q CB 3.725 32.613 28.738 0.251 0.000 1.374 242 Q HN 0.506 nan 8.270 nan 0.000 0.422 243 K N 1.655 122.338 120.400 0.472 0.000 2.562 243 K HA 0.503 4.833 4.320 0.018 0.000 0.267 243 K C -1.936 174.741 176.600 0.130 0.000 0.938 243 K CA -0.613 55.794 56.287 0.200 0.000 0.840 243 K CB 1.955 34.576 32.500 0.202 0.000 1.390 243 K HN 0.747 nan 8.250 nan 0.000 0.428 244 W N 0.938 122.130 121.300 -0.179 0.000 3.031 244 W HA 0.821 5.492 4.660 0.018 0.000 0.337 244 W C -1.878 174.512 176.519 -0.216 0.000 1.187 244 W CA -1.112 56.004 57.345 -0.381 0.000 1.166 244 W CB 1.358 30.189 29.460 -1.048 0.000 1.437 244 W HN 0.665 nan 8.180 nan 0.000 0.551 245 A N 1.421 124.436 122.820 0.324 0.000 2.374 245 A HA 0.866 5.197 4.320 0.018 0.000 0.305 245 A C -1.349 176.606 177.584 0.618 0.000 1.053 245 A CA -0.562 51.706 52.037 0.385 0.000 0.726 245 A CB 1.306 20.430 19.000 0.207 0.000 1.229 245 A HN 1.255 nan 8.150 nan 0.000 0.431 246 A N 1.105 124.241 122.820 0.526 0.000 2.401 246 A HA 0.841 5.172 4.320 0.018 0.000 0.310 246 A C -1.130 176.446 177.584 -0.013 0.000 1.075 246 A CA -0.654 51.525 52.037 0.237 0.000 0.746 246 A CB 1.696 20.738 19.000 0.070 0.000 1.277 246 A HN 1.998 nan 8.150 nan 0.000 0.425 247 V N 2.311 121.985 119.914 -0.400 0.000 2.841 247 V HA 0.605 4.736 4.120 0.018 0.000 0.310 247 V C -1.020 174.784 176.094 -0.484 0.000 1.090 247 V CA -0.485 61.525 62.300 -0.483 0.000 0.930 247 V CB 2.184 33.554 31.823 -0.755 0.000 1.014 247 V HN 0.810 nan 8.190 nan 0.000 0.425 248 V N 6.849 126.566 119.914 -0.328 0.000 2.407 248 V HA 0.591 4.722 4.120 0.018 0.000 0.278 248 V C -0.006 175.887 176.094 -0.335 0.000 1.037 248 V CA -0.087 62.035 62.300 -0.298 0.000 0.900 248 V CB 1.372 33.092 31.823 -0.172 0.000 0.983 248 V HN 0.888 nan 8.190 nan 0.000 0.459 249 V N 3.773 123.449 119.914 -0.397 0.000 2.914 249 V HA 0.765 4.896 4.120 0.018 0.000 0.314 249 V C -2.901 173.088 176.094 -0.175 0.000 1.084 249 V CA -3.002 59.066 62.300 -0.387 0.000 0.963 249 V CB 2.251 33.594 31.823 -0.800 0.000 1.025 249 V HN 0.637 nan 8.190 nan 0.000 0.432 250 P HA 0.210 nan 4.420 nan 0.000 0.268 250 P C 0.060 177.369 177.300 0.016 0.000 1.204 250 P CA 0.243 63.346 63.100 0.004 0.000 0.768 250 P CB 0.522 32.246 31.700 0.040 0.000 0.842 251 S N 2.184 117.911 115.700 0.044 0.000 2.558 251 S HA 0.320 4.800 4.470 0.018 0.000 0.288 251 S C 1.438 176.093 174.600 0.091 0.000 1.318 251 S CA 0.466 58.710 58.200 0.074 0.000 1.056 251 S CB -0.512 62.762 63.200 0.124 0.000 0.853 251 S HN 0.967 nan 8.310 nan 0.000 0.505 252 G N 2.254 111.119 108.800 0.107 0.000 2.253 252 G HA2 -0.267 3.704 3.960 0.018 0.000 0.251 252 G HA3 -0.267 3.704 3.960 0.018 0.000 0.251 252 G C 0.384 175.353 174.900 0.115 0.000 0.998 252 G CA 0.383 45.545 45.100 0.104 0.000 0.621 252 G HN 0.756 nan 8.290 nan 0.000 0.524 253 E N 0.342 120.618 120.200 0.127 0.000 2.465 253 E HA 0.253 4.614 4.350 0.018 0.000 0.195 253 E C 1.632 178.392 176.600 0.267 0.000 1.028 253 E CA 0.137 56.644 56.400 0.178 0.000 0.899 253 E CB 0.138 29.957 29.700 0.198 0.000 1.032 253 E HN 0.581 nan 8.360 nan 0.000 0.468 254 E N 0.935 121.267 120.200 0.220 0.000 2.130 254 E HA -0.214 4.146 4.350 0.018 0.000 0.196 254 E C 1.663 178.479 176.600 0.359 0.000 0.998 254 E CA 1.032 57.589 56.400 0.261 0.000 0.806 254 E CB 0.062 29.961 29.700 0.331 0.000 0.738 254 E HN 0.117 nan 8.360 nan 0.000 0.459 255 Q N -0.087 119.882 119.800 0.283 0.000 2.472 255 Q HA 0.024 4.375 4.340 0.018 0.000 0.208 255 Q C 1.477 177.600 176.000 0.205 0.000 0.958 255 Q CA 0.554 56.496 55.803 0.232 0.000 0.932 255 Q CB 0.115 28.945 28.738 0.154 0.000 1.007 255 Q HN 0.313 nan 8.270 nan 0.000 0.508 256 R N -0.680 119.946 120.500 0.211 0.000 2.307 256 R HA -0.001 4.350 4.340 0.018 0.000 0.199 256 R C -0.114 176.177 176.300 -0.015 0.000 1.000 256 R CA 0.349 56.481 56.100 0.054 0.000 1.023 256 R CB 0.221 30.485 30.300 -0.061 0.000 0.908 256 R HN 0.125 nan 8.270 nan 0.000 0.473 257 Y N 0.238 120.644 120.300 0.178 0.000 2.341 257 Y HA 0.233 4.794 4.550 0.018 0.000 0.337 257 Y C 0.400 176.567 175.900 0.444 0.000 1.014 257 Y CA -0.872 57.400 58.100 0.287 0.000 1.111 257 Y CB 1.904 40.434 38.460 0.117 0.000 1.194 257 Y HN -0.137 nan 8.280 nan 0.000 0.462 258 T N -0.651 114.262 114.554 0.599 0.000 2.861 258 T HA 0.422 4.783 4.350 0.018 0.000 0.287 258 T C -0.841 173.900 174.700 0.067 0.000 1.003 258 T CA -0.827 61.448 62.100 0.291 0.000 0.977 258 T CB 0.976 69.902 68.868 0.098 0.000 0.996 258 T HN 0.776 nan 8.240 nan 0.000 0.448 259 c N 4.688 122.994 118.600 -0.489 0.000 2.369 259 c HA 0.552 5.133 4.570 0.018 0.000 0.358 259 c C -0.209 173.522 174.090 -0.597 0.000 1.274 259 c CA -0.288 55.524 56.329 -0.862 0.000 1.935 259 c CB -0.955 40.841 42.510 -1.190 0.000 2.431 259 c HN 0.979 nan 8.230 nan 0.000 0.545 260 H N 3.957 122.864 119.070 -0.272 0.000 2.495 260 H HA 0.572 5.138 4.556 0.018 0.000 0.348 260 H C -0.908 174.331 175.328 -0.149 0.000 1.113 260 H CA -0.371 55.588 56.048 -0.148 0.000 1.195 260 H CB 1.926 31.637 29.762 -0.085 0.000 1.521 260 H HN 0.511 nan 8.280 nan 0.000 0.509 261 V N 3.861 123.759 119.914 -0.027 0.000 2.483 261 V HA 0.218 4.349 4.120 0.018 0.000 0.297 261 V C -0.405 175.674 176.094 -0.025 0.000 1.027 261 V CA -0.778 61.486 62.300 -0.060 0.000 0.855 261 V CB 1.915 33.687 31.823 -0.085 0.000 0.995 261 V HN 0.719 nan 8.190 nan 0.000 0.424 262 Q N 3.936 123.715 119.800 -0.034 0.000 2.333 262 Q HA 0.614 4.965 4.340 0.018 0.000 0.267 262 Q C -1.101 174.897 176.000 -0.002 0.000 1.012 262 Q CA -0.583 55.209 55.803 -0.017 0.000 0.824 262 Q CB 2.720 31.441 28.738 -0.029 0.000 1.290 262 Q HN 0.832 nan 8.270 nan 0.000 0.449 263 H N 1.284 120.295 119.070 -0.098 0.000 3.046 263 H HA 0.045 4.612 4.556 0.018 0.000 0.363 263 H C -0.030 175.269 175.328 -0.048 0.000 1.203 263 H CA -0.199 55.786 56.048 -0.106 0.000 1.169 263 H CB 2.115 31.793 29.762 -0.140 0.000 1.851 263 H HN 0.928 nan 8.280 nan 0.000 0.546 264 E N 2.492 122.358 120.200 -0.557 0.000 2.130 264 E HA -0.126 4.235 4.350 0.018 0.000 0.196 264 E C 1.380 177.935 176.600 -0.076 0.000 0.998 264 E CA 1.527 57.748 56.400 -0.299 0.000 0.806 264 E CB -0.298 29.196 29.700 -0.344 0.000 0.738 264 E HN 0.801 nan 8.360 nan 0.000 0.459 265 G N 0.728 109.603 108.800 0.124 0.000 2.679 265 G HA2 -0.015 3.956 3.960 0.018 0.000 0.212 265 G HA3 -0.015 3.956 3.960 0.018 0.000 0.212 265 G C 0.605 175.622 174.900 0.194 0.000 1.137 265 G CA -0.022 45.248 45.100 0.282 0.000 0.787 265 G HN 0.099 nan 8.290 nan 0.000 0.534 266 L N 1.252 122.570 121.223 0.158 0.000 2.282 266 L HA 0.281 4.632 4.340 0.018 0.000 0.288 266 L C -0.870 176.031 176.870 0.051 0.000 1.033 266 L CA -1.921 52.974 54.840 0.091 0.000 0.807 266 L CB 1.977 44.083 42.059 0.077 0.000 1.209 266 L HN -0.081 nan 8.230 nan 0.000 0.423 267 P HA -0.115 nan 4.420 nan 0.000 0.215 267 P C -0.068 177.243 177.300 0.018 0.000 1.153 267 P CA 1.367 64.483 63.100 0.027 0.000 0.853 267 P CB 0.393 32.109 31.700 0.026 0.000 0.788 268 K N -0.939 119.474 120.400 0.021 0.000 2.435 268 K HA 0.483 4.814 4.320 0.018 0.000 0.251 268 K C -2.786 173.826 176.600 0.020 0.000 0.954 268 K CA -2.505 53.792 56.287 0.017 0.000 0.820 268 K CB 1.677 34.187 32.500 0.016 0.000 1.292 268 K HN -0.226 nan 8.250 nan 0.000 0.436 269 P HA 0.017 nan 4.420 nan 0.000 0.266 269 P C -0.856 176.460 177.300 0.027 0.000 1.195 269 P CA 0.144 63.259 63.100 0.026 0.000 0.768 269 P CB 0.422 32.144 31.700 0.037 0.000 0.838 270 L N 2.221 123.449 121.223 0.008 0.000 2.343 270 L HA 0.450 4.801 4.340 0.018 0.000 0.275 270 L C 0.516 177.342 176.870 -0.072 0.000 1.056 270 L CA -0.234 54.594 54.840 -0.020 0.000 0.804 270 L CB 1.139 43.181 42.059 -0.029 0.000 1.203 270 L HN 0.279 nan 8.230 nan 0.000 0.440 271 T N 3.958 118.444 114.554 -0.113 0.000 2.809 271 T HA 0.664 5.025 4.350 0.018 0.000 0.284 271 T C -0.465 174.123 174.700 -0.187 0.000 0.992 271 T CA -0.498 61.438 62.100 -0.273 0.000 0.957 271 T CB 1.145 69.891 68.868 -0.204 0.000 0.942 271 T HN 0.414 nan 8.240 nan 0.000 0.439 272 L N 0.936 122.025 121.223 -0.224 0.000 2.327 272 L HA 0.878 5.229 4.340 0.018 0.000 0.258 272 L C -0.597 176.251 176.870 -0.037 0.000 1.024 272 L CA -1.453 53.329 54.840 -0.096 0.000 0.825 272 L CB 2.175 44.206 42.059 -0.048 0.000 1.386 272 L HN 0.359 nan 8.230 nan 0.000 0.417 273 R N -0.159 120.389 120.500 0.081 0.000 2.855 273 R HA 0.331 4.682 4.340 0.018 0.000 0.266 273 R C -1.598 174.883 176.300 0.302 0.000 1.034 273 R CA -0.712 55.525 56.100 0.228 0.000 0.944 273 R CB 2.267 32.671 30.300 0.173 0.000 1.219 273 R HN 0.835 nan 8.270 nan 0.000 0.474 274 W N 2.799 124.230 121.300 0.218 0.000 2.397 274 W HA 0.043 4.713 4.660 0.018 0.000 0.327 274 W C -1.123 175.448 176.519 0.087 0.000 1.421 274 W CA 0.376 57.819 57.345 0.163 0.000 1.288 274 W CB 0.596 30.160 29.460 0.173 0.000 1.312 274 W HN 0.545 nan 8.180 nan 0.000 0.559 275 E N 8.039 127.839 120.200 -0.668 0.000 2.173 275 E HA 0.190 4.551 4.350 0.018 0.000 0.249 275 E C -1.663 174.181 176.600 -1.260 0.000 0.923 275 E CA -1.671 54.291 56.400 -0.730 0.000 0.754 275 E CB 0.837 30.336 29.700 -0.334 0.000 1.177 275 E HN 0.285 nan 8.360 nan 0.000 0.430 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.510 63.100 -0.984 0.000 0.800 276 P CB 0.000 31.436 31.700 -0.440 0.000 0.726