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 2ac2_1_A DATA FIRST_RESID 2 DATA SEQUENCE SRKKMGLLVM AFGTPYKEED IERYYTHIRR GRKPEPEMLQ DLKDRYEAIG DATA SEQUENCE GISPLAQITE QQAHNLEQHL NEIQDEITFK AYIGLKHIEP FIEDAVAEMH DATA SEQUENCE KDGITEAVSI VLAPHFSTFS VQSYNKRAKE EAEKLGGLTI TSVESWYDEP DATA SEQUENCE KFVTYWVDRV KETYASMPED ERENAMLIVS AHSLPEKIKE FGDPYPDQLH DATA SEQUENCE ESAKLIAEGA GVSEYAVGWQ SEGNTPDPWL GPDVQDLTRD LFEQKGYQAF DATA SEQUENCE VYVPVGFVAD HLEVLYDNDY ECKVVTDDIG ASYYRPEMPN AKPEFIDALA DATA SEQUENCE TVVLKKLGR 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.576 174.600 -0.040 0.000 1.055 2 S CA 0.000 58.183 58.200 -0.029 0.000 1.107 2 S CB 0.000 63.185 63.200 -0.025 0.000 0.593 3 R N 1.932 122.404 120.500 -0.047 0.000 2.643 3 R HA 0.397 4.731 4.340 -0.010 0.000 0.270 3 R C -0.224 176.029 176.300 -0.079 0.000 1.061 3 R CA -0.020 56.039 56.100 -0.068 0.000 1.107 3 R CB 0.531 30.787 30.300 -0.073 0.000 0.999 3 R HN 0.341 nan 8.270 nan 0.000 0.460 4 K N 2.397 122.732 120.400 -0.108 0.000 2.183 4 K HA 0.096 4.410 4.320 -0.010 0.000 0.274 4 K C -0.613 175.894 176.600 -0.155 0.000 1.009 4 K CA -0.635 55.585 56.287 -0.111 0.000 0.888 4 K CB 0.969 33.404 32.500 -0.109 0.000 1.078 4 K HN 0.158 nan 8.250 nan 0.000 0.459 5 K N 4.911 125.243 120.400 -0.114 0.000 2.312 5 K HA 0.198 4.512 4.320 -0.010 0.000 0.287 5 K C -0.783 175.748 176.600 -0.116 0.000 1.062 5 K CA 0.250 56.470 56.287 -0.111 0.000 0.934 5 K CB 0.571 33.039 32.500 -0.053 0.000 1.027 5 K HN 0.571 nan 8.250 nan 0.000 0.478 6 M N 2.537 122.035 119.600 -0.170 0.000 2.591 6 M HA 0.438 4.912 4.480 -0.010 0.000 0.306 6 M C 0.043 176.391 176.300 0.081 0.000 1.190 6 M CA -1.121 54.123 55.300 -0.093 0.000 0.889 6 M CB 2.387 34.856 32.600 -0.217 0.000 1.728 6 M HN 0.811 nan 8.290 nan 0.000 0.458 7 G N 1.363 110.248 108.800 0.142 0.000 2.377 7 G HA2 0.581 4.535 3.960 -0.010 0.000 0.299 7 G HA3 0.581 4.535 3.960 -0.010 0.000 0.299 7 G C -1.648 173.427 174.900 0.290 0.000 1.150 7 G CA -0.382 44.852 45.100 0.223 0.000 0.847 7 G HN 0.549 nan 8.290 nan 0.000 0.501 8 L N 3.252 124.667 121.223 0.320 0.000 2.356 8 L HA 0.453 4.787 4.340 -0.010 0.000 0.264 8 L C -0.624 176.342 176.870 0.160 0.000 1.029 8 L CA -0.953 53.998 54.840 0.184 0.000 0.897 8 L CB 1.241 43.344 42.059 0.072 0.000 1.256 8 L HN 0.365 nan 8.230 nan 0.000 0.444 9 L N 5.945 127.246 121.223 0.131 0.000 2.363 9 L HA 0.392 4.726 4.340 -0.010 0.000 0.286 9 L C -0.711 176.215 176.870 0.093 0.000 1.106 9 L CA 0.174 55.090 54.840 0.127 0.000 0.859 9 L CB 0.752 42.867 42.059 0.094 0.000 1.223 9 L HN 0.333 nan 8.230 nan 0.000 0.446 10 V N 7.047 127.012 119.914 0.085 0.000 2.385 10 V HA 0.366 4.480 4.120 -0.010 0.000 0.269 10 V C 0.540 176.706 176.094 0.120 0.000 1.043 10 V CA -0.155 62.190 62.300 0.075 0.000 0.906 10 V CB 0.870 32.716 31.823 0.038 0.000 0.995 10 V HN 0.757 nan 8.190 nan 0.000 0.467 11 M N 3.998 123.702 119.600 0.173 0.000 2.578 11 M HA 0.881 5.355 4.480 -0.010 0.000 0.321 11 M C -0.234 176.252 176.300 0.310 0.000 1.182 11 M CA -0.451 54.973 55.300 0.207 0.000 0.965 11 M CB 2.358 35.107 32.600 0.248 0.000 1.694 11 M HN 0.713 nan 8.290 nan 0.000 0.461 12 A N 0.539 123.526 122.820 0.279 0.000 2.601 12 A HA 0.529 4.843 4.320 -0.010 0.000 0.291 12 A C -0.457 177.354 177.584 0.379 0.000 1.075 12 A CA -0.689 51.599 52.037 0.418 0.000 0.671 12 A CB 0.397 19.599 19.000 0.336 0.000 1.277 12 A HN 0.833 nan 8.150 nan 0.000 0.417 13 F N 1.364 121.532 119.950 0.363 0.000 2.065 13 F HA 0.256 4.777 4.527 -0.010 0.000 0.298 13 F C 1.410 177.361 175.800 0.252 0.000 1.112 13 F CA 2.877 61.092 58.000 0.359 0.000 1.212 13 F CB -0.085 39.133 39.000 0.364 0.000 0.975 13 F HN 1.773 nan 8.300 nan 0.000 0.476 14 G N -1.128 107.857 108.800 0.307 0.000 2.392 14 G HA2 0.275 4.229 3.960 -0.010 0.000 0.677 14 G HA3 0.275 4.229 3.960 -0.010 0.000 0.677 14 G C -0.995 173.903 174.900 -0.004 0.000 1.334 14 G CA -0.453 44.696 45.100 0.081 0.000 0.961 14 G HN 0.320 nan 8.290 nan 0.000 0.616 15 T N 2.401 116.722 114.554 -0.388 0.000 3.097 15 T HA 0.683 5.027 4.350 -0.010 0.000 0.332 15 T C -2.758 171.348 174.700 -0.989 0.000 1.269 15 T CA -0.282 61.422 62.100 -0.659 0.000 1.076 15 T CB 2.525 71.178 68.868 -0.358 0.000 1.209 15 T HN 0.635 nan 8.240 nan 0.000 0.474 16 P HA 0.172 nan 4.420 nan 0.000 0.272 16 P C -0.274 176.636 177.300 -0.650 0.000 1.223 16 P CA -0.089 62.524 63.100 -0.813 0.000 0.784 16 P CB 0.781 32.082 31.700 -0.665 0.000 0.923 17 Y N 0.888 121.053 120.300 -0.226 0.000 2.482 17 Y HA 0.121 4.665 4.550 -0.009 0.000 0.270 17 Y C 1.395 177.218 175.900 -0.128 0.000 1.152 17 Y CA 0.487 58.497 58.100 -0.151 0.000 1.292 17 Y CB 0.175 38.564 38.460 -0.118 0.000 1.070 17 Y HN 0.402 nan 8.280 nan 0.000 0.528 18 K N -1.775 118.606 120.400 -0.032 0.000 2.658 18 K HA 0.172 4.486 4.320 -0.010 0.000 0.293 18 K C 0.221 176.765 176.600 -0.094 0.000 1.026 18 K CA -0.753 55.507 56.287 -0.044 0.000 0.871 18 K CB 0.879 33.381 32.500 0.003 0.000 1.524 18 K HN -0.130 nan 8.250 nan 0.000 0.400 19 E N 0.750 120.907 120.200 -0.073 0.000 2.130 19 E HA -0.229 4.115 4.350 -0.010 0.000 0.196 19 E C 0.507 177.086 176.600 -0.035 0.000 0.998 19 E CA 2.056 58.415 56.400 -0.068 0.000 0.806 19 E CB 0.093 29.777 29.700 -0.027 0.000 0.738 19 E HN 0.596 nan 8.360 nan 0.000 0.459 20 E N 0.393 120.584 120.200 -0.014 0.000 2.515 20 E HA -0.116 4.228 4.350 -0.010 0.000 0.201 20 E C 0.704 177.318 176.600 0.023 0.000 1.071 20 E CA 0.771 57.176 56.400 0.009 0.000 0.880 20 E CB 0.147 29.854 29.700 0.011 0.000 0.828 20 E HN 0.265 nan 8.360 nan 0.000 0.540 21 D N -0.769 119.635 120.400 0.006 0.000 2.417 21 D HA 0.118 4.752 4.640 -0.010 0.000 0.207 21 D C 1.616 177.962 176.300 0.076 0.000 1.075 21 D CA -0.003 54.015 54.000 0.031 0.000 0.851 21 D CB 0.179 40.982 40.800 0.004 0.000 0.976 21 D HN 0.185 nan 8.370 nan 0.000 0.505 22 I N 1.406 122.017 120.570 0.068 0.000 2.151 22 I HA -0.307 3.857 4.170 -0.010 0.000 0.243 22 I C 2.479 178.810 176.117 0.357 0.000 1.080 22 I CA 1.365 62.808 61.300 0.239 0.000 1.339 22 I CB -0.175 37.928 38.000 0.171 0.000 1.039 22 I HN 0.041 nan 8.210 nan 0.000 0.409 23 E N 1.372 121.700 120.200 0.214 0.000 2.033 23 E HA -0.302 4.042 4.350 -0.010 0.000 0.199 23 E C 2.444 179.174 176.600 0.218 0.000 1.011 23 E CA 1.648 58.163 56.400 0.192 0.000 0.815 23 E CB -0.102 29.670 29.700 0.119 0.000 0.755 23 E HN 0.317 nan 8.360 nan 0.000 0.451 24 R N -0.887 119.730 120.500 0.194 0.000 2.096 24 R HA -0.183 4.151 4.340 -0.010 0.000 0.235 24 R C 2.466 178.916 176.300 0.251 0.000 1.127 24 R CA 1.529 57.748 56.100 0.199 0.000 0.968 24 R CB -0.459 29.945 30.300 0.173 0.000 0.861 24 R HN 0.361 nan 8.270 nan 0.000 0.440 25 Y N 0.159 120.515 120.300 0.093 0.000 2.097 25 Y HA -0.307 4.237 4.550 -0.011 0.000 0.282 25 Y C 1.657 177.523 175.900 -0.057 0.000 1.152 25 Y CA 1.652 59.744 58.100 -0.012 0.000 1.136 25 Y CB -0.673 37.720 38.460 -0.112 0.000 0.975 25 Y HN 0.046 nan 8.280 nan 0.000 0.498 26 Y N -0.201 120.081 120.300 -0.030 0.000 2.220 26 Y HA -0.168 4.377 4.550 -0.008 0.000 0.291 26 Y C 2.651 178.527 175.900 -0.039 0.000 1.129 26 Y CA 1.841 59.854 58.100 -0.144 0.000 1.161 26 Y CB -0.913 37.540 38.460 -0.012 0.000 0.997 26 Y HN 0.043 nan 8.280 nan 0.000 0.522 27 T N -0.845 113.819 114.554 0.183 0.000 2.620 27 T HA -0.338 4.006 4.350 -0.010 0.000 0.267 27 T C 1.786 176.547 174.700 0.102 0.000 1.044 27 T CA 2.053 64.232 62.100 0.132 0.000 1.161 27 T CB -0.619 68.328 68.868 0.133 0.000 0.862 27 T HN 0.484 nan 8.240 nan 0.000 0.438 28 H N 0.826 119.918 119.070 0.036 0.000 2.352 28 H HA -0.016 4.533 4.556 -0.010 0.000 0.299 28 H C 2.278 177.626 175.328 0.033 0.000 1.097 28 H CA 1.504 57.588 56.048 0.060 0.000 1.311 28 H CB -0.363 29.478 29.762 0.131 0.000 1.377 28 H HN 0.380 nan 8.280 nan 0.000 0.504 29 I N 0.279 120.817 120.570 -0.055 0.000 2.252 29 I HA -0.202 3.962 4.170 -0.010 0.000 0.245 29 I C 2.120 178.241 176.117 0.006 0.000 1.102 29 I CA 0.951 62.087 61.300 -0.272 0.000 1.385 29 I CB -0.231 37.441 38.000 -0.548 0.000 1.064 29 I HN 0.068 nan 8.210 nan 0.000 0.414 30 R N 1.199 121.729 120.500 0.051 0.000 2.328 30 R HA 0.111 4.445 4.340 -0.010 0.000 0.206 30 R C -0.190 176.148 176.300 0.064 0.000 0.990 30 R CA -0.046 56.109 56.100 0.092 0.000 1.085 30 R CB -0.111 30.253 30.300 0.106 0.000 0.998 30 R HN 0.247 nan 8.270 nan 0.000 0.484 31 R N -0.285 120.231 120.500 0.028 0.000 3.146 31 R HA -0.203 4.131 4.340 -0.010 0.000 0.250 31 R C 0.650 176.936 176.300 -0.023 0.000 0.912 31 R CA 0.268 56.355 56.100 -0.022 0.000 0.633 31 R CB -2.241 28.067 30.300 0.013 0.000 1.180 31 R HN 0.662 nan 8.270 nan 0.000 0.464 32 G N -0.242 108.541 108.800 -0.028 0.000 2.179 32 G HA2 -0.377 3.577 3.960 -0.010 0.000 0.260 32 G HA3 -0.377 3.577 3.960 -0.010 0.000 0.260 32 G C 0.091 175.003 174.900 0.021 0.000 0.977 32 G CA 0.538 45.633 45.100 -0.008 0.000 0.641 32 G HN 0.363 nan 8.290 nan 0.000 0.533 33 R N 0.878 121.400 120.500 0.036 0.000 2.565 33 R HA 0.425 4.759 4.340 -0.010 0.000 0.286 33 R C 0.581 176.916 176.300 0.058 0.000 1.256 33 R CA -0.378 55.748 56.100 0.044 0.000 1.238 33 R CB 0.645 30.973 30.300 0.047 0.000 1.153 33 R HN 0.385 nan 8.270 nan 0.000 0.553 34 K N 3.555 123.989 120.400 0.056 0.000 2.466 34 K HA 0.018 4.332 4.320 -0.010 0.000 0.278 34 K C -1.939 174.693 176.600 0.054 0.000 1.048 34 K CA -1.131 55.195 56.287 0.065 0.000 1.088 34 K CB 0.349 32.883 32.500 0.057 0.000 0.884 34 K HN 0.177 nan 8.250 nan 0.000 0.478 35 P HA -0.078 nan 4.420 nan 0.000 0.265 35 P C -0.687 176.623 177.300 0.016 0.000 1.187 35 P CA 0.195 63.312 63.100 0.028 0.000 0.766 35 P CB 0.471 32.177 31.700 0.010 0.000 0.820 36 E N 4.285 124.487 120.200 0.005 0.000 2.422 36 E HA -0.009 4.335 4.350 -0.010 0.000 0.260 36 E C -1.439 175.159 176.600 -0.003 0.000 1.108 36 E CA -1.561 54.841 56.400 0.003 0.000 0.943 36 E CB -0.547 29.152 29.700 -0.002 0.000 0.961 36 E HN 0.314 nan 8.360 nan 0.000 0.443 37 P HA -0.179 nan 4.420 nan 0.000 0.217 37 P C 0.854 178.147 177.300 -0.011 0.000 1.151 37 P CA 1.392 64.491 63.100 -0.001 0.000 0.849 37 P CB 0.362 32.063 31.700 0.001 0.000 0.787 38 E N -1.292 118.899 120.200 -0.015 0.000 2.107 38 E HA -0.099 4.245 4.350 -0.010 0.000 0.191 38 E C 1.930 178.509 176.600 -0.036 0.000 0.982 38 E CA 0.842 57.228 56.400 -0.022 0.000 0.809 38 E CB -0.686 29.002 29.700 -0.019 0.000 0.756 38 E HN 0.337 nan 8.360 nan 0.000 0.459 39 M N 0.375 119.951 119.600 -0.040 0.000 2.254 39 M HA -0.114 4.360 4.480 -0.010 0.000 0.265 39 M C 2.045 178.295 176.300 -0.083 0.000 1.066 39 M CA 0.722 55.982 55.300 -0.067 0.000 1.123 39 M CB 0.079 32.639 32.600 -0.067 0.000 1.388 39 M HN 0.069 nan 8.290 nan 0.000 0.425 40 L N 0.819 122.011 121.223 -0.052 0.000 2.046 40 L HA -0.197 4.137 4.340 -0.010 0.000 0.208 40 L C 2.373 179.225 176.870 -0.031 0.000 1.077 40 L CA 1.912 56.730 54.840 -0.036 0.000 0.747 40 L CB -0.864 41.193 42.059 -0.003 0.000 0.896 40 L HN 0.355 nan 8.230 nan 0.000 0.432 41 Q N -0.947 118.835 119.800 -0.030 0.000 2.369 41 Q HA -0.163 4.171 4.340 -0.010 0.000 0.206 41 Q C 1.697 177.666 176.000 -0.052 0.000 0.963 41 Q CA 1.316 57.101 55.803 -0.029 0.000 0.894 41 Q CB -0.235 28.488 28.738 -0.024 0.000 0.965 41 Q HN 0.569 nan 8.270 nan 0.000 0.475 42 D N -0.690 119.667 120.400 -0.072 0.000 2.120 42 D HA -0.090 4.544 4.640 -0.010 0.000 0.202 42 D C 1.729 177.940 176.300 -0.147 0.000 0.972 42 D CA 0.889 54.825 54.000 -0.106 0.000 0.837 42 D CB -0.070 40.669 40.800 -0.103 0.000 0.989 42 D HN 0.353 nan 8.370 nan 0.000 0.469 43 L N 0.235 121.378 121.223 -0.132 0.000 2.042 43 L HA -0.164 4.170 4.340 -0.010 0.000 0.210 43 L C 2.615 179.522 176.870 0.060 0.000 1.076 43 L CA 1.235 56.010 54.840 -0.108 0.000 0.749 43 L CB -0.348 41.641 42.059 -0.118 0.000 0.893 43 L HN 0.029 nan 8.230 nan 0.000 0.432 44 K N -0.239 120.200 120.400 0.065 0.000 2.032 44 K HA -0.189 4.125 4.320 -0.010 0.000 0.209 44 K C 1.767 178.385 176.600 0.031 0.000 1.048 44 K CA 1.568 57.915 56.287 0.100 0.000 0.927 44 K CB -0.230 32.292 32.500 0.037 0.000 0.712 44 K HN 0.288 nan 8.250 nan 0.000 0.441 45 D N 0.530 120.892 120.400 -0.062 0.000 2.104 45 D HA -0.142 4.492 4.640 -0.010 0.000 0.194 45 D C 2.031 178.196 176.300 -0.224 0.000 0.994 45 D CA 1.115 55.044 54.000 -0.119 0.000 0.830 45 D CB -0.074 40.645 40.800 -0.136 0.000 0.959 45 D HN 0.198 nan 8.370 nan 0.000 0.452 46 R N -0.126 120.140 120.500 -0.391 0.000 2.080 46 R HA -0.180 4.154 4.340 -0.010 0.000 0.236 46 R C 2.495 178.503 176.300 -0.488 0.000 1.137 46 R CA 1.108 56.762 56.100 -0.744 0.000 0.943 46 R CB -0.793 28.871 30.300 -1.060 0.000 0.846 46 R HN 0.303 nan 8.270 nan 0.000 0.431 47 Y N 1.272 121.445 120.300 -0.212 0.000 2.165 47 Y HA -0.249 4.296 4.550 -0.008 0.000 0.286 47 Y C 2.557 178.407 175.900 -0.084 0.000 1.155 47 Y CA 1.726 59.765 58.100 -0.102 0.000 1.164 47 Y CB -0.438 37.993 38.460 -0.048 0.000 0.978 47 Y HN 0.272 nan 8.280 nan 0.000 0.513 48 E N -0.103 120.127 120.200 0.049 0.000 2.110 48 E HA -0.195 4.149 4.350 -0.010 0.000 0.193 48 E C 2.276 178.863 176.600 -0.021 0.000 0.988 48 E CA 0.960 57.368 56.400 0.014 0.000 0.804 48 E CB -0.173 29.522 29.700 -0.008 0.000 0.745 48 E HN 0.409 nan 8.360 nan 0.000 0.458 49 A N 1.689 124.458 122.820 -0.085 0.000 1.930 49 A HA -0.090 4.224 4.320 -0.010 0.000 0.217 49 A C 2.158 179.728 177.584 -0.023 0.000 1.175 49 A CA 1.166 53.156 52.037 -0.078 0.000 0.627 49 A CB -0.733 18.173 19.000 -0.157 0.000 0.815 49 A HN 0.528 nan 8.150 nan 0.000 0.443 50 I N -3.933 116.621 120.570 -0.026 0.000 3.605 50 I HA 0.407 4.571 4.170 -0.010 0.000 0.301 50 I C 1.080 177.227 176.117 0.051 0.000 1.267 50 I CA 0.699 62.017 61.300 0.031 0.000 1.236 50 I CB -0.488 37.529 38.000 0.028 0.000 1.010 50 I HN 0.360 nan 8.210 nan 0.000 0.491 51 G N 0.553 109.378 108.800 0.042 0.000 2.179 51 G HA2 0.047 4.001 3.960 -0.010 0.000 0.220 51 G HA3 0.047 4.001 3.960 -0.010 0.000 0.220 51 G C 0.565 175.499 174.900 0.056 0.000 0.990 51 G CA -0.275 44.854 45.100 0.047 0.000 0.646 51 G HN 1.610 nan 8.290 nan 0.000 0.517 52 G N -1.416 107.428 108.800 0.074 0.000 2.619 52 G HA2 0.146 4.100 3.960 -0.010 0.000 0.686 52 G HA3 0.146 4.100 3.960 -0.010 0.000 0.686 52 G C 0.641 175.605 174.900 0.106 0.000 1.256 52 G CA -0.112 45.037 45.100 0.080 0.000 0.826 52 G HN 0.932 nan 8.290 nan 0.000 0.619 53 I N 1.152 121.760 120.570 0.063 0.000 2.206 53 I HA -0.099 4.065 4.170 -0.010 0.000 0.239 53 I C 3.136 179.250 176.117 -0.005 0.000 1.078 53 I CA 1.665 62.964 61.300 -0.001 0.000 1.367 53 I CB -0.845 37.052 38.000 -0.172 0.000 1.078 53 I HN 0.902 nan 8.210 nan 0.000 0.413 54 S N 1.873 117.573 115.700 -0.000 0.000 2.429 54 S HA -0.224 4.240 4.470 -0.010 0.000 0.251 54 S C -0.241 174.382 174.600 0.038 0.000 1.104 54 S CA 1.896 60.109 58.200 0.021 0.000 1.130 54 S CB -2.549 60.666 63.200 0.026 0.000 1.000 54 S HN 0.287 nan 8.310 nan 0.000 0.449 55 P HA 0.028 nan 4.420 nan 0.000 0.217 55 P C 1.792 179.136 177.300 0.073 0.000 1.150 55 P CA 0.592 63.729 63.100 0.061 0.000 0.832 55 P CB -0.131 31.609 31.700 0.066 0.000 0.787 56 L N -0.186 121.082 121.223 0.073 0.000 1.941 56 L HA -0.264 4.070 4.340 -0.010 0.000 0.224 56 L C 2.360 179.268 176.870 0.064 0.000 1.081 56 L CA 2.779 57.673 54.840 0.091 0.000 0.784 56 L CB -1.948 40.151 42.059 0.065 0.000 0.894 56 L HN 0.000 nan 8.230 nan 0.000 0.436 57 A N -1.250 121.555 122.820 -0.026 0.000 1.917 57 A HA -0.274 4.040 4.320 -0.010 0.000 0.219 57 A C 2.142 179.771 177.584 0.074 0.000 1.182 57 A CA 1.677 53.689 52.037 -0.042 0.000 0.633 57 A CB -0.616 18.289 19.000 -0.158 0.000 0.819 57 A HN 0.539 nan 8.150 nan 0.000 0.448 58 Q N -0.286 119.567 119.800 0.088 0.000 2.173 58 Q HA -0.210 4.124 4.340 -0.010 0.000 0.208 58 Q C 2.058 178.117 176.000 0.099 0.000 0.989 58 Q CA 1.785 57.645 55.803 0.094 0.000 0.872 58 Q CB -0.458 28.325 28.738 0.076 0.000 0.909 58 Q HN 0.814 nan 8.270 nan 0.000 0.420 59 I N -0.077 120.559 120.570 0.110 0.000 2.264 59 I HA -0.288 3.876 4.170 -0.010 0.000 0.248 59 I C 2.128 178.331 176.117 0.143 0.000 1.111 59 I CA 1.431 62.805 61.300 0.124 0.000 1.382 59 I CB -0.450 37.637 38.000 0.146 0.000 1.060 59 I HN 0.152 nan 8.210 nan 0.000 0.418 60 T N -0.114 114.534 114.554 0.157 0.000 2.737 60 T HA -0.147 4.197 4.350 -0.010 0.000 0.265 60 T C 1.871 176.649 174.700 0.129 0.000 1.038 60 T CA 1.046 63.243 62.100 0.162 0.000 1.144 60 T CB -0.171 68.791 68.868 0.157 0.000 0.866 60 T HN 0.270 nan 8.240 nan 0.000 0.434 61 E N 0.916 121.190 120.200 0.122 0.000 2.085 61 E HA -0.166 4.178 4.350 -0.010 0.000 0.194 61 E C 2.333 179.007 176.600 0.123 0.000 0.994 61 E CA 1.215 57.688 56.400 0.121 0.000 0.801 61 E CB -0.216 29.553 29.700 0.115 0.000 0.743 61 E HN 0.412 nan 8.360 nan 0.000 0.453 62 Q N 0.793 120.657 119.800 0.108 0.000 2.050 62 Q HA -0.158 4.176 4.340 -0.010 0.000 0.202 62 Q C 2.092 178.147 176.000 0.092 0.000 0.980 62 Q CA 1.742 57.603 55.803 0.097 0.000 0.840 62 Q CB -0.063 28.724 28.738 0.081 0.000 0.898 62 Q HN 0.285 nan 8.270 nan 0.000 0.424 63 Q N -0.708 119.151 119.800 0.097 0.000 2.050 63 Q HA -0.167 4.166 4.340 -0.010 0.000 0.202 63 Q C 2.054 178.067 176.000 0.021 0.000 0.980 63 Q CA 1.399 57.249 55.803 0.078 0.000 0.840 63 Q CB -0.324 28.495 28.738 0.136 0.000 0.898 63 Q HN 0.485 nan 8.270 nan 0.000 0.424 64 A N 0.953 123.791 122.820 0.030 0.000 1.841 64 A HA -0.237 4.077 4.320 -0.010 0.000 0.216 64 A C 1.871 179.407 177.584 -0.081 0.000 1.199 64 A CA 1.602 53.617 52.037 -0.037 0.000 0.621 64 A CB -0.959 18.024 19.000 -0.028 0.000 0.835 64 A HN 0.386 nan 8.150 nan 0.000 0.445 65 H N -0.457 118.607 119.070 -0.009 0.000 2.491 65 H HA -0.043 4.507 4.556 -0.010 0.000 0.290 65 H C 1.605 176.929 175.328 -0.007 0.000 1.050 65 H CA 1.507 57.547 56.048 -0.013 0.000 1.309 65 H CB -0.013 29.742 29.762 -0.011 0.000 1.392 65 H HN 0.465 nan 8.280 nan 0.000 0.554 66 N N 0.182 118.934 118.700 0.088 0.000 2.300 66 N HA -0.089 4.645 4.740 -0.010 0.000 0.179 66 N C 1.893 177.409 175.510 0.009 0.000 1.016 66 N CA 0.173 53.253 53.050 0.049 0.000 0.876 66 N CB -0.103 38.398 38.487 0.023 0.000 0.979 66 N HN 0.196 nan 8.380 nan 0.000 0.432 67 L N 1.274 122.466 121.223 -0.052 0.000 2.109 67 L HA 0.028 4.362 4.340 -0.010 0.000 0.207 67 L C 2.035 178.851 176.870 -0.089 0.000 1.086 67 L CA 1.618 56.393 54.840 -0.109 0.000 0.760 67 L CB -0.670 41.268 42.059 -0.201 0.000 0.910 67 L HN 0.203 nan 8.230 nan 0.000 0.437 68 E N -0.726 119.421 120.200 -0.089 0.000 2.038 68 E HA -0.336 4.008 4.350 -0.010 0.000 0.195 68 E C 2.156 178.781 176.600 0.041 0.000 1.000 68 E CA 1.793 58.158 56.400 -0.059 0.000 0.803 68 E CB -0.240 29.384 29.700 -0.127 0.000 0.750 68 E HN 0.719 nan 8.360 nan 0.000 0.448 69 Q N -0.391 119.456 119.800 0.078 0.000 2.079 69 Q HA -0.219 4.115 4.340 -0.010 0.000 0.200 69 Q C 2.309 178.361 176.000 0.087 0.000 0.974 69 Q CA 1.467 57.328 55.803 0.097 0.000 0.840 69 Q CB -0.212 28.591 28.738 0.109 0.000 0.898 69 Q HN 0.477 nan 8.270 nan 0.000 0.430 70 H N 0.111 119.175 119.070 -0.009 0.000 2.293 70 H HA -0.129 4.422 4.556 -0.010 0.000 0.300 70 H C 2.135 177.451 175.328 -0.020 0.000 1.082 70 H CA 1.640 57.674 56.048 -0.024 0.000 1.308 70 H CB -0.029 29.698 29.762 -0.058 0.000 1.375 70 H HN 0.286 nan 8.280 nan 0.000 0.495 71 L N 0.835 122.031 121.223 -0.045 0.000 2.081 71 L HA -0.225 4.109 4.340 -0.010 0.000 0.212 71 L C 2.103 179.013 176.870 0.065 0.000 1.080 71 L CA 1.102 55.900 54.840 -0.069 0.000 0.754 71 L CB -0.337 41.576 42.059 -0.244 0.000 0.893 71 L HN 0.298 nan 8.230 nan 0.000 0.433 72 N N -0.015 118.748 118.700 0.104 0.000 2.573 72 N HA -0.146 4.588 4.740 -0.010 0.000 0.187 72 N C 1.322 176.843 175.510 0.018 0.000 1.107 72 N CA 1.032 54.145 53.050 0.105 0.000 0.918 72 N CB 0.063 38.613 38.487 0.105 0.000 0.966 72 N HN 0.636 nan 8.380 nan 0.000 0.448 73 E N -0.248 119.922 120.200 -0.050 0.000 2.514 73 E HA 0.058 4.402 4.350 -0.010 0.000 0.215 73 E C 1.470 178.007 176.600 -0.106 0.000 0.946 73 E CA -0.022 56.339 56.400 -0.066 0.000 1.038 73 E CB -0.151 29.517 29.700 -0.054 0.000 1.069 73 E HN 0.382 nan 8.360 nan 0.000 0.503 74 I N -0.445 120.024 120.570 -0.169 0.000 3.728 74 I HA 0.123 4.287 4.170 -0.010 0.000 0.307 74 I C 0.065 176.141 176.117 -0.067 0.000 1.276 74 I CA -0.285 60.921 61.300 -0.157 0.000 1.285 74 I CB -0.034 37.804 38.000 -0.270 0.000 1.038 74 I HN -0.053 nan 8.210 nan 0.000 0.445 75 Q N -0.072 119.708 119.800 -0.033 0.000 2.418 75 Q HA 0.406 4.740 4.340 -0.010 0.000 0.282 75 Q C -1.184 174.816 176.000 -0.001 0.000 1.044 75 Q CA -0.711 55.092 55.803 -0.001 0.000 0.813 75 Q CB 1.473 30.233 28.738 0.036 0.000 1.428 75 Q HN 0.070 nan 8.270 nan 0.000 0.402 76 D N 0.435 120.830 120.400 -0.009 0.000 2.500 76 D HA 0.090 4.724 4.640 -0.010 0.000 0.217 76 D C 0.116 176.397 176.300 -0.032 0.000 1.159 76 D CA 0.131 54.120 54.000 -0.019 0.000 0.828 76 D CB 0.761 41.550 40.800 -0.017 0.000 1.039 76 D HN 0.721 nan 8.370 nan 0.000 0.512 77 E N 0.563 120.742 120.200 -0.035 0.000 2.086 77 E HA 0.103 4.447 4.350 -0.010 0.000 0.190 77 E C 0.746 177.287 176.600 -0.098 0.000 0.975 77 E CA 0.663 57.032 56.400 -0.052 0.000 0.813 77 E CB 0.944 30.621 29.700 -0.038 0.000 0.768 77 E HN 0.254 nan 8.360 nan 0.000 0.457 78 I N 0.332 120.815 120.570 -0.145 0.000 2.603 78 I HA 0.207 4.370 4.170 -0.010 0.000 0.300 78 I C -0.123 175.781 176.117 -0.355 0.000 1.017 78 I CA -0.741 60.370 61.300 -0.316 0.000 1.098 78 I CB 2.232 39.894 38.000 -0.564 0.000 1.279 78 I HN -0.202 nan 8.210 nan 0.000 0.437 79 T N 5.023 119.346 114.554 -0.384 0.000 2.833 79 T HA 0.561 4.905 4.350 -0.010 0.000 0.297 79 T C -0.835 173.690 174.700 -0.291 0.000 1.015 79 T CA -0.310 61.651 62.100 -0.233 0.000 0.963 79 T CB 0.052 68.857 68.868 -0.104 0.000 0.955 79 T HN 0.224 nan 8.240 nan 0.000 0.449 80 F N 3.376 123.324 119.950 -0.003 0.000 2.377 80 F HA 0.578 5.100 4.527 -0.010 0.000 0.328 80 F C 0.840 176.636 175.800 -0.006 0.000 1.094 80 F CA -0.739 57.261 58.000 0.001 0.000 1.093 80 F CB 1.267 40.257 39.000 -0.016 0.000 1.214 80 F HN 0.353 nan 8.300 nan 0.000 0.518 81 K N 2.004 122.538 120.400 0.223 0.000 2.640 81 K HA 0.653 4.967 4.320 -0.010 0.000 0.245 81 K C -0.993 175.599 176.600 -0.014 0.000 0.962 81 K CA -0.577 55.748 56.287 0.062 0.000 0.896 81 K CB 1.122 33.674 32.500 0.087 0.000 1.147 81 K HN 0.775 nan 8.250 nan 0.000 0.445 82 A N 3.310 126.009 122.820 -0.202 0.000 2.520 82 A HA 0.223 4.537 4.320 -0.010 0.000 0.235 82 A C -1.184 176.176 177.584 -0.372 0.000 1.065 82 A CA 0.588 52.486 52.037 -0.230 0.000 0.764 82 A CB -0.079 18.684 19.000 -0.395 0.000 1.002 82 A HN 0.676 nan 8.150 nan 0.000 0.502 83 Y N 0.991 121.266 120.300 -0.042 0.000 2.315 83 Y HA 0.369 4.912 4.550 -0.010 0.000 0.324 83 Y C -0.036 175.866 175.900 0.003 0.000 1.062 83 Y CA -0.391 57.706 58.100 -0.006 0.000 1.159 83 Y CB 1.504 39.974 38.460 0.016 0.000 1.145 83 Y HN 0.557 nan 8.280 nan 0.000 0.442 84 I N 3.037 123.675 120.570 0.113 0.000 2.474 84 I HA 0.537 4.701 4.170 -0.010 0.000 0.287 84 I C 0.643 176.816 176.117 0.092 0.000 1.048 84 I CA -0.183 61.172 61.300 0.091 0.000 1.383 84 I CB 1.108 39.150 38.000 0.069 0.000 1.412 84 I HN 0.822 nan 8.210 nan 0.000 0.531 85 G N 7.189 116.032 108.800 0.073 0.000 2.737 85 G HA2 0.648 4.602 3.960 -0.010 0.000 0.290 85 G HA3 0.648 4.602 3.960 -0.010 0.000 0.290 85 G C -0.980 173.912 174.900 -0.012 0.000 1.482 85 G CA -0.432 44.690 45.100 0.037 0.000 1.017 85 G HN 0.397 nan 8.290 nan 0.000 0.529 86 L N 1.422 122.611 121.223 -0.056 0.000 2.332 86 L HA 0.556 4.889 4.340 -0.010 0.000 0.269 86 L C 1.334 178.091 176.870 -0.188 0.000 1.016 86 L CA -1.089 53.683 54.840 -0.112 0.000 0.809 86 L CB 2.127 44.122 42.059 -0.106 0.000 1.280 86 L HN 0.557 nan 8.230 nan 0.000 0.447 87 K N 0.143 120.333 120.400 -0.350 0.000 2.078 87 K HA -0.004 4.309 4.320 -0.010 0.000 0.203 87 K C 1.333 177.600 176.600 -0.555 0.000 1.043 87 K CA 1.522 57.476 56.287 -0.555 0.000 0.960 87 K CB 0.052 32.048 32.500 -0.840 0.000 0.761 87 K HN 0.614 nan 8.250 nan 0.000 0.448 88 H N -0.870 118.022 119.070 -0.296 0.000 2.505 88 H HA 0.439 4.990 4.556 -0.009 0.000 0.289 88 H C -0.640 174.559 175.328 -0.215 0.000 1.052 88 H CA 0.007 55.817 56.048 -0.396 0.000 1.156 88 H CB 0.400 29.894 29.762 -0.445 0.000 1.507 88 H HN 0.065 nan 8.280 nan 0.000 0.548 89 I N 0.945 121.386 120.570 -0.215 0.000 2.842 89 I HA 0.073 4.237 4.170 -0.010 0.000 0.296 89 I C -1.229 174.278 176.117 -1.016 0.000 1.538 89 I CA -1.146 59.872 61.300 -0.470 0.000 0.994 89 I CB 1.577 39.447 38.000 -0.217 0.000 1.372 89 I HN 0.045 nan 8.210 nan 0.000 0.478 90 E N 7.198 126.761 120.200 -1.062 0.000 2.383 90 E HA 0.272 4.616 4.350 -0.010 0.000 0.264 90 E C -2.641 173.796 176.600 -0.271 0.000 1.050 90 E CA -1.548 54.345 56.400 -0.845 0.000 0.896 90 E CB 0.242 29.642 29.700 -0.499 0.000 0.982 90 E HN 0.241 nan 8.360 nan 0.000 0.424 91 P HA 0.130 nan 4.420 nan 0.000 0.276 91 P C -0.769 176.410 177.300 -0.201 0.000 1.253 91 P CA -0.235 62.757 63.100 -0.180 0.000 0.766 91 P CB 0.053 31.730 31.700 -0.037 0.000 0.845 92 F N 2.233 122.160 119.950 -0.039 0.000 2.444 92 F HA 0.120 4.640 4.527 -0.011 0.000 0.331 92 F C 2.422 178.178 175.800 -0.074 0.000 1.167 92 F CA -0.227 57.719 58.000 -0.090 0.000 1.262 92 F CB -0.244 38.700 39.000 -0.094 0.000 1.196 92 F HN 0.264 nan 8.300 nan 0.000 0.583 93 I N 0.277 120.911 120.570 0.107 0.000 2.151 93 I HA -0.310 3.854 4.170 -0.010 0.000 0.243 93 I C 1.869 178.008 176.117 0.037 0.000 1.080 93 I CA 1.617 62.931 61.300 0.024 0.000 1.339 93 I CB -0.369 37.601 38.000 -0.050 0.000 1.039 93 I HN 0.635 nan 8.210 nan 0.000 0.409 94 E N 0.731 120.954 120.200 0.038 0.000 2.265 94 E HA -0.189 4.155 4.350 -0.010 0.000 0.196 94 E C 1.584 178.204 176.600 0.033 0.000 0.996 94 E CA 1.035 57.443 56.400 0.014 0.000 0.832 94 E CB -0.132 29.558 29.700 -0.017 0.000 0.756 94 E HN 0.522 nan 8.360 nan 0.000 0.491 95 D N -0.283 120.164 120.400 0.079 0.000 2.201 95 D HA 0.012 4.646 4.640 -0.010 0.000 0.209 95 D C 1.896 178.233 176.300 0.062 0.000 0.961 95 D CA 1.089 55.134 54.000 0.075 0.000 0.861 95 D CB -0.406 40.457 40.800 0.104 0.000 0.997 95 D HN 0.179 nan 8.370 nan 0.000 0.486 96 A N 1.197 124.061 122.820 0.073 0.000 1.917 96 A HA -0.167 4.147 4.320 -0.010 0.000 0.219 96 A C 2.500 180.075 177.584 -0.016 0.000 1.182 96 A CA 1.374 53.466 52.037 0.093 0.000 0.633 96 A CB -0.872 18.193 19.000 0.109 0.000 0.819 96 A HN 0.145 nan 8.150 nan 0.000 0.448 97 V N -0.536 119.363 119.914 -0.026 0.000 2.515 97 V HA -0.187 3.927 4.120 -0.010 0.000 0.250 97 V C 2.971 179.023 176.094 -0.070 0.000 1.058 97 V CA 1.780 64.037 62.300 -0.071 0.000 1.064 97 V CB -0.932 30.865 31.823 -0.043 0.000 0.675 97 V HN 0.643 nan 8.190 nan 0.000 0.461 98 A N -0.730 122.072 122.820 -0.030 0.000 1.872 98 A HA -0.214 4.100 4.320 -0.010 0.000 0.214 98 A C 2.272 179.875 177.584 0.032 0.000 1.187 98 A CA 1.691 53.726 52.037 -0.003 0.000 0.614 98 A CB -0.489 18.515 19.000 0.006 0.000 0.826 98 A HN 0.543 nan 8.150 nan 0.000 0.442 99 E N -0.471 119.745 120.200 0.027 0.000 2.058 99 E HA -0.231 4.113 4.350 -0.010 0.000 0.194 99 E C 2.117 178.704 176.600 -0.021 0.000 0.997 99 E CA 1.585 58.027 56.400 0.070 0.000 0.801 99 E CB -0.235 29.578 29.700 0.189 0.000 0.746 99 E HN 0.626 nan 8.360 nan 0.000 0.450 100 M N -0.017 119.381 119.600 -0.336 0.000 2.110 100 M HA -0.276 4.198 4.480 -0.010 0.000 0.257 100 M C 2.479 178.687 176.300 -0.153 0.000 1.071 100 M CA 1.855 56.805 55.300 -0.585 0.000 1.096 100 M CB -1.077 31.088 32.600 -0.724 0.000 1.300 100 M HN 0.363 nan 8.290 nan 0.000 0.411 101 H N 0.599 119.575 119.070 -0.158 0.000 2.265 101 H HA -0.251 4.299 4.556 -0.010 0.000 0.293 101 H C 2.096 177.398 175.328 -0.043 0.000 1.089 101 H CA 2.565 58.565 56.048 -0.081 0.000 1.244 101 H CB -0.181 29.545 29.762 -0.060 0.000 1.355 101 H HN 0.244 nan 8.280 nan 0.000 0.485 102 K N 0.326 120.758 120.400 0.054 0.000 2.228 102 K HA -0.146 4.168 4.320 -0.010 0.000 0.205 102 K C 0.920 177.508 176.600 -0.019 0.000 1.045 102 K CA 2.018 58.312 56.287 0.011 0.000 0.931 102 K CB 0.035 32.572 32.500 0.061 0.000 0.727 102 K HN 0.345 nan 8.250 nan 0.000 0.458 103 D N -0.874 119.525 120.400 -0.002 0.000 2.325 103 D HA 0.105 4.738 4.640 -0.010 0.000 0.225 103 D C 0.853 177.143 176.300 -0.016 0.000 1.096 103 D CA 0.821 54.838 54.000 0.028 0.000 0.844 103 D CB 0.494 41.375 40.800 0.135 0.000 0.925 103 D HN 0.467 nan 8.370 nan 0.000 0.513 104 G N 0.940 109.686 108.800 -0.089 0.000 2.184 104 G HA2 -0.280 3.674 3.960 -0.010 0.000 0.264 104 G HA3 -0.280 3.674 3.960 -0.010 0.000 0.264 104 G C 0.416 175.271 174.900 -0.075 0.000 0.975 104 G CA -0.317 44.723 45.100 -0.100 0.000 0.642 104 G HN 0.300 nan 8.290 nan 0.000 0.536 105 I N 1.970 122.504 120.570 -0.060 0.000 2.618 105 I HA 0.223 4.387 4.170 -0.010 0.000 0.284 105 I C 1.760 177.851 176.117 -0.044 0.000 1.146 105 I CA 1.638 62.914 61.300 -0.041 0.000 1.425 105 I CB 0.821 38.784 38.000 -0.062 0.000 1.383 105 I HN 0.368 nan 8.210 nan 0.000 0.562 106 T N 1.198 115.736 114.554 -0.026 0.000 2.986 106 T HA 0.245 4.589 4.350 -0.010 0.000 0.264 106 T C 0.379 175.080 174.700 0.001 0.000 0.964 106 T CA -0.302 61.792 62.100 -0.010 0.000 0.895 106 T CB 0.513 69.370 68.868 -0.018 0.000 1.163 106 T HN 0.565 nan 8.240 nan 0.000 0.517 107 E N 0.521 120.721 120.200 -0.001 0.000 2.283 107 E HA 0.657 5.001 4.350 -0.010 0.000 0.258 107 E C -1.509 175.108 176.600 0.027 0.000 0.893 107 E CA -0.641 55.765 56.400 0.010 0.000 0.798 107 E CB 1.695 31.394 29.700 -0.002 0.000 1.242 107 E HN 0.480 nan 8.360 nan 0.000 0.414 108 A N 2.928 125.774 122.820 0.043 0.000 2.469 108 A HA 0.744 5.058 4.320 -0.010 0.000 0.299 108 A C -1.481 176.158 177.584 0.092 0.000 1.098 108 A CA -0.700 51.383 52.037 0.076 0.000 0.737 108 A CB 2.144 21.170 19.000 0.044 0.000 1.312 108 A HN 0.404 nan 8.150 nan 0.000 0.414 109 V N 1.939 121.930 119.914 0.128 0.000 2.483 109 V HA 0.703 4.817 4.120 -0.010 0.000 0.297 109 V C -0.078 176.063 176.094 0.077 0.000 1.027 109 V CA 0.249 62.611 62.300 0.104 0.000 0.855 109 V CB 1.587 33.486 31.823 0.126 0.000 0.995 109 V HN 1.514 nan 8.190 nan 0.000 0.424 110 S N 7.033 122.775 115.700 0.071 0.000 2.681 110 S HA 0.867 5.331 4.470 -0.010 0.000 0.299 110 S C -0.570 174.072 174.600 0.070 0.000 1.113 110 S CA -0.715 57.529 58.200 0.073 0.000 1.013 110 S CB 2.014 65.272 63.200 0.096 0.000 1.076 110 S HN 1.149 nan 8.310 nan 0.000 0.534 111 I N 0.993 121.609 120.570 0.077 0.000 2.722 111 I HA 0.478 4.642 4.170 -0.010 0.000 0.292 111 I C -1.793 174.430 176.117 0.177 0.000 1.267 111 I CA -0.873 60.485 61.300 0.096 0.000 1.036 111 I CB 1.950 39.913 38.000 -0.062 0.000 1.281 111 I HN 0.624 nan 8.210 nan 0.000 0.423 112 V N 7.462 127.551 119.914 0.293 0.000 2.439 112 V HA 0.310 4.424 4.120 -0.010 0.000 0.282 112 V C 0.380 176.737 176.094 0.438 0.000 1.039 112 V CA -0.637 61.871 62.300 0.346 0.000 0.913 112 V CB 1.551 33.546 31.823 0.287 0.000 0.983 112 V HN 0.529 nan 8.190 nan 0.000 0.460 113 L N 4.904 126.370 121.223 0.405 0.000 2.376 113 L HA 0.503 4.837 4.340 -0.010 0.000 0.250 113 L C 0.440 177.593 176.870 0.471 0.000 1.335 113 L CA 0.219 55.346 54.840 0.480 0.000 1.214 113 L CB -0.393 41.908 42.059 0.402 0.000 1.395 113 L HN 0.841 nan 8.230 nan 0.000 0.424 114 A N 2.825 125.903 122.820 0.429 0.000 2.495 114 A HA 0.380 4.694 4.320 -0.010 0.000 0.297 114 A C -2.005 175.401 177.584 -0.297 0.000 1.036 114 A CA -0.685 51.424 52.037 0.120 0.000 0.982 114 A CB 0.865 19.923 19.000 0.096 0.000 1.476 114 A HN 0.239 nan 8.150 nan 0.000 0.393 115 P HA -0.171 nan 4.420 nan 0.000 0.217 115 P C 0.309 177.052 177.300 -0.929 0.000 1.148 115 P CA 1.486 63.481 63.100 -1.842 0.000 0.828 115 P CB -0.114 30.694 31.700 -1.487 0.000 0.783 116 H N -1.514 117.424 119.070 -0.221 0.000 2.482 116 H HA 0.424 4.975 4.556 -0.010 0.000 0.344 116 H C -0.220 175.198 175.328 0.150 0.000 1.151 116 H CA -0.835 55.213 56.048 -0.000 0.000 1.300 116 H CB 0.286 30.049 29.762 0.001 0.000 1.494 116 H HN -0.044 nan 8.280 nan 0.000 0.542 117 F N 1.789 121.869 119.950 0.217 0.000 2.371 117 F HA 0.481 5.002 4.527 -0.010 0.000 0.329 117 F C -0.138 175.779 175.800 0.195 0.000 1.107 117 F CA -0.132 57.962 58.000 0.158 0.000 1.137 117 F CB 0.785 39.870 39.000 0.142 0.000 1.214 117 F HN 0.639 nan 8.300 nan 0.000 0.536 118 S N 1.358 116.496 115.700 -0.936 0.000 2.556 118 S HA 0.194 4.658 4.470 -0.010 0.000 0.280 118 S C 0.097 174.153 174.600 -0.907 0.000 1.141 118 S CA -0.194 57.596 58.200 -0.684 0.000 0.883 118 S CB 0.880 63.636 63.200 -0.740 0.000 1.103 118 S HN 0.917 nan 8.310 nan 0.000 0.453 119 T N -0.243 114.045 114.554 -0.443 0.000 2.915 119 T HA -0.032 4.312 4.350 -0.010 0.000 0.269 119 T C 1.345 175.947 174.700 -0.163 0.000 1.071 119 T CA 1.155 63.107 62.100 -0.247 0.000 1.132 119 T CB -0.643 68.220 68.868 -0.008 0.000 0.878 119 T HN 0.617 nan 8.240 nan 0.000 0.479 120 F N 2.925 122.706 119.950 -0.282 0.000 2.163 120 F HA 0.034 4.555 4.527 -0.009 0.000 0.297 120 F C 2.448 178.130 175.800 -0.197 0.000 1.094 120 F CA 1.314 59.189 58.000 -0.209 0.000 1.290 120 F CB -0.160 38.700 39.000 -0.234 0.000 1.017 120 F HN 0.386 nan 8.300 nan 0.000 0.483 121 S N -1.149 114.550 115.700 -0.002 0.000 2.783 121 S HA 0.030 4.494 4.470 -0.010 0.000 0.205 121 S C 1.880 176.130 174.600 -0.583 0.000 0.910 121 S CA 0.679 58.757 58.200 -0.203 0.000 0.861 121 S CB -0.789 62.266 63.200 -0.242 0.000 0.830 121 S HN 0.069 nan 8.310 nan 0.000 0.630 122 V N 2.696 122.256 119.914 -0.590 0.000 2.252 122 V HA -0.235 3.879 4.120 -0.010 0.000 0.249 122 V C 3.041 179.006 176.094 -0.214 0.000 1.056 122 V CA 2.486 64.520 62.300 -0.443 0.000 1.022 122 V CB -1.055 30.580 31.823 -0.313 0.000 0.641 122 V HN 0.565 nan 8.190 nan 0.000 0.445 123 Q N -0.688 118.923 119.800 -0.316 0.000 2.096 123 Q HA -0.246 4.088 4.340 -0.010 0.000 0.204 123 Q C 2.555 178.551 176.000 -0.008 0.000 0.982 123 Q CA 2.131 57.897 55.803 -0.061 0.000 0.850 123 Q CB -0.259 28.433 28.738 -0.077 0.000 0.901 123 Q HN 0.636 nan 8.270 nan 0.000 0.422 124 S N -0.753 114.918 115.700 -0.049 0.000 2.351 124 S HA -0.198 4.266 4.470 -0.010 0.000 0.220 124 S C 1.772 176.468 174.600 0.160 0.000 1.035 124 S CA 1.388 59.600 58.200 0.020 0.000 1.031 124 S CB -0.398 62.796 63.200 -0.010 0.000 0.928 124 S HN 0.458 nan 8.310 nan 0.000 0.433 125 Y N 2.410 122.692 120.300 -0.029 0.000 2.081 125 Y HA -0.094 4.449 4.550 -0.011 0.000 0.280 125 Y C 2.634 178.547 175.900 0.021 0.000 1.163 125 Y CA 1.237 59.342 58.100 0.007 0.000 1.135 125 Y CB -1.348 37.142 38.460 0.050 0.000 0.970 125 Y HN 0.336 nan 8.280 nan 0.000 0.498 126 N N 0.087 118.917 118.700 0.217 0.000 2.142 126 N HA -0.146 4.588 4.740 -0.010 0.000 0.186 126 N C 1.911 177.477 175.510 0.093 0.000 1.023 126 N CA 1.179 54.318 53.050 0.148 0.000 0.852 126 N CB -0.384 38.195 38.487 0.154 0.000 0.998 126 N HN 0.360 nan 8.380 nan 0.000 0.424 127 K N 1.016 121.460 120.400 0.073 0.000 2.057 127 K HA 0.019 4.333 4.320 -0.010 0.000 0.206 127 K C 2.034 178.645 176.600 0.017 0.000 1.050 127 K CA 0.878 57.186 56.287 0.035 0.000 0.935 127 K CB 0.131 32.639 32.500 0.013 0.000 0.715 127 K HN 0.068 nan 8.250 nan 0.000 0.439 128 R N -0.194 120.317 120.500 0.018 0.000 2.081 128 R HA -0.096 4.238 4.340 -0.010 0.000 0.235 128 R C 2.306 178.604 176.300 -0.004 0.000 1.131 128 R CA 1.289 57.384 56.100 -0.009 0.000 0.960 128 R CB -0.275 30.010 30.300 -0.026 0.000 0.856 128 R HN 0.204 nan 8.270 nan 0.000 0.436 129 A N 1.313 124.146 122.820 0.022 0.000 1.930 129 A HA -0.169 4.145 4.320 -0.010 0.000 0.217 129 A C 1.836 179.425 177.584 0.009 0.000 1.175 129 A CA 1.324 53.373 52.037 0.020 0.000 0.627 129 A CB -0.168 18.863 19.000 0.051 0.000 0.815 129 A HN 0.201 nan 8.150 nan 0.000 0.443 130 K N -0.346 120.064 120.400 0.017 0.000 2.116 130 K HA -0.065 4.249 4.320 -0.010 0.000 0.203 130 K C 1.906 178.500 176.600 -0.010 0.000 1.052 130 K CA 1.229 57.521 56.287 0.008 0.000 0.952 130 K CB -0.125 32.387 32.500 0.020 0.000 0.729 130 K HN 0.582 nan 8.250 nan 0.000 0.446 131 E N 0.995 121.187 120.200 -0.015 0.000 2.077 131 E HA -0.232 4.112 4.350 -0.010 0.000 0.193 131 E C 1.991 178.567 176.600 -0.041 0.000 0.989 131 E CA 1.126 57.509 56.400 -0.028 0.000 0.800 131 E CB 0.014 29.695 29.700 -0.032 0.000 0.746 131 E HN 0.220 nan 8.360 nan 0.000 0.452 132 E N 1.394 121.568 120.200 -0.044 0.000 2.118 132 E HA -0.183 4.161 4.350 -0.010 0.000 0.195 132 E C 1.785 178.337 176.600 -0.081 0.000 0.992 132 E CA 1.414 57.778 56.400 -0.060 0.000 0.804 132 E CB -0.201 29.468 29.700 -0.052 0.000 0.741 132 E HN 0.237 nan 8.360 nan 0.000 0.458 133 A N 0.904 123.687 122.820 -0.063 0.000 1.835 133 A HA -0.244 4.070 4.320 -0.010 0.000 0.215 133 A C 2.264 179.804 177.584 -0.073 0.000 1.199 133 A CA 1.874 53.870 52.037 -0.069 0.000 0.615 133 A CB -1.036 17.946 19.000 -0.030 0.000 0.838 133 A HN 0.477 nan 8.150 nan 0.000 0.444 134 E N -0.173 119.999 120.200 -0.046 0.000 2.114 134 E HA -0.304 4.040 4.350 -0.010 0.000 0.199 134 E C 2.075 178.642 176.600 -0.055 0.000 1.008 134 E CA 1.830 58.207 56.400 -0.038 0.000 0.810 134 E CB -0.161 29.523 29.700 -0.027 0.000 0.739 134 E HN 0.580 nan 8.360 nan 0.000 0.456 135 K N 0.085 120.444 120.400 -0.069 0.000 2.063 135 K HA -0.166 4.148 4.320 -0.010 0.000 0.208 135 K C 2.243 178.777 176.600 -0.109 0.000 1.048 135 K CA 1.547 57.788 56.287 -0.077 0.000 0.928 135 K CB -0.069 32.384 32.500 -0.077 0.000 0.713 135 K HN 0.241 nan 8.250 nan 0.000 0.442 136 L N -0.528 120.587 121.223 -0.180 0.000 2.068 136 L HA 0.085 4.419 4.340 -0.010 0.000 0.204 136 L C 1.161 177.915 176.870 -0.193 0.000 1.076 136 L CA 0.560 55.206 54.840 -0.322 0.000 0.753 136 L CB -0.672 40.965 42.059 -0.705 0.000 0.910 136 L HN 0.445 nan 8.230 nan 0.000 0.439 137 G N -1.127 107.611 108.800 -0.102 0.000 2.730 137 G HA2 0.103 4.057 3.960 -0.010 0.000 0.686 137 G HA3 0.103 4.057 3.960 -0.010 0.000 0.686 137 G C 0.530 175.498 174.900 0.113 0.000 1.343 137 G CA -0.405 44.700 45.100 0.009 0.000 0.826 137 G HN 0.760 nan 8.290 nan 0.000 0.582 138 G N -1.862 106.989 108.800 0.084 0.000 2.225 138 G HA2 0.166 4.120 3.960 -0.010 0.000 0.267 138 G HA3 0.166 4.120 3.960 -0.010 0.000 0.267 138 G C 0.207 175.165 174.900 0.096 0.000 1.024 138 G CA 1.299 46.450 45.100 0.086 0.000 0.784 138 G HN 2.255 nan 8.290 nan 0.000 0.507 139 L N 1.044 122.317 121.223 0.083 0.000 2.528 139 L HA 0.727 5.061 4.340 -0.010 0.000 0.267 139 L C 0.114 177.003 176.870 0.031 0.000 0.961 139 L CA 0.056 54.937 54.840 0.069 0.000 0.866 139 L CB 1.814 43.944 42.059 0.118 0.000 1.248 139 L HN 0.519 nan 8.230 nan 0.000 0.404 140 T N 3.059 117.627 114.554 0.024 0.000 2.823 140 T HA 0.833 5.177 4.350 -0.010 0.000 0.279 140 T C -0.183 174.532 174.700 0.025 0.000 0.998 140 T CA -0.541 61.571 62.100 0.021 0.000 0.994 140 T CB 1.370 70.249 68.868 0.020 0.000 0.960 140 T HN 0.459 nan 8.240 nan 0.000 0.448 141 I N 2.135 122.723 120.570 0.029 0.000 2.498 141 I HA 0.358 4.522 4.170 -0.010 0.000 0.290 141 I C -0.225 175.921 176.117 0.047 0.000 1.032 141 I CA -0.938 60.386 61.300 0.039 0.000 1.073 141 I CB 2.472 40.494 38.000 0.037 0.000 1.251 141 I HN 0.641 nan 8.210 nan 0.000 0.426 142 T N 3.930 118.518 114.554 0.057 0.000 2.743 142 T HA 0.341 4.685 4.350 -0.010 0.000 0.292 142 T C -0.069 174.673 174.700 0.071 0.000 0.972 142 T CA -0.494 61.642 62.100 0.059 0.000 0.967 142 T CB 0.897 69.801 68.868 0.059 0.000 0.926 142 T HN 0.487 nan 8.240 nan 0.000 0.459 143 S N 2.411 118.159 115.700 0.079 0.000 2.462 143 S HA 0.487 4.951 4.470 -0.010 0.000 0.294 143 S C 0.359 175.029 174.600 0.116 0.000 1.144 143 S CA -0.780 57.481 58.200 0.102 0.000 1.088 143 S CB 1.327 64.598 63.200 0.119 0.000 1.009 143 S HN 0.495 nan 8.310 nan 0.000 0.484 144 V N 3.075 123.068 119.914 0.132 0.000 2.775 144 V HA 0.156 4.270 4.120 -0.010 0.000 0.299 144 V C 0.862 177.092 176.094 0.227 0.000 1.062 144 V CA 0.249 62.647 62.300 0.163 0.000 1.063 144 V CB 1.265 33.190 31.823 0.171 0.000 0.994 144 V HN 0.997 nan 8.190 nan 0.000 0.483 145 E N 1.592 121.935 120.200 0.238 0.000 2.306 145 E HA 0.159 4.503 4.350 -0.010 0.000 0.201 145 E C 0.208 177.025 176.600 0.362 0.000 0.874 145 E CA 0.509 57.104 56.400 0.325 0.000 0.972 145 E CB 0.845 30.660 29.700 0.191 0.000 0.957 145 E HN 0.722 nan 8.360 nan 0.000 0.492 146 S N -0.248 115.619 115.700 0.278 0.000 2.536 146 S HA 0.330 4.794 4.470 -0.010 0.000 0.271 146 S C -1.060 173.665 174.600 0.208 0.000 1.134 146 S CA -1.018 57.317 58.200 0.225 0.000 0.897 146 S CB 0.611 64.033 63.200 0.370 0.000 1.094 146 S HN 0.422 nan 8.310 nan 0.000 0.473 147 W N 1.745 123.086 121.300 0.068 0.000 2.079 147 W HA 0.168 4.822 4.660 -0.010 0.000 0.285 147 W C 0.700 177.169 176.519 -0.082 0.000 0.891 147 W CA -0.051 57.254 57.345 -0.067 0.000 1.308 147 W CB -1.290 28.105 29.460 -0.109 0.000 1.047 147 W HN 0.906 nan 8.180 nan 0.000 0.522 148 Y N 2.985 123.153 120.300 -0.220 0.000 2.298 148 Y HA -0.253 4.291 4.550 -0.010 0.000 0.287 148 Y C 1.796 177.852 175.900 0.260 0.000 1.164 148 Y CA 2.079 60.149 58.100 -0.049 0.000 1.229 148 Y CB -1.190 37.032 38.460 -0.397 0.000 0.977 148 Y HN -0.090 nan 8.280 nan 0.000 0.538 149 D N 0.185 120.065 120.400 -0.867 0.000 2.349 149 D HA -0.075 4.559 4.640 -0.010 0.000 0.215 149 D C 0.258 176.507 176.300 -0.085 0.000 1.016 149 D CA 0.351 54.050 54.000 -0.502 0.000 0.870 149 D CB -0.583 39.796 40.800 -0.702 0.000 0.917 149 D HN 0.508 nan 8.370 nan 0.000 0.524 150 E N 2.062 122.301 120.200 0.064 0.000 2.498 150 E HA 0.004 4.348 4.350 -0.010 0.000 0.252 150 E C -1.699 175.013 176.600 0.186 0.000 1.025 150 E CA -1.333 55.155 56.400 0.148 0.000 0.938 150 E CB 1.067 30.903 29.700 0.227 0.000 0.947 150 E HN -0.083 nan 8.360 nan 0.000 0.478 151 P HA -0.254 nan 4.420 nan 0.000 0.218 151 P C 0.361 177.737 177.300 0.128 0.000 1.154 151 P CA 1.981 65.138 63.100 0.094 0.000 0.872 151 P CB 0.155 31.890 31.700 0.059 0.000 0.790 152 K N -2.449 118.040 120.400 0.149 0.000 2.288 152 K HA -0.080 4.233 4.320 -0.010 0.000 0.201 152 K C 1.878 178.650 176.600 0.288 0.000 1.048 152 K CA 0.809 57.197 56.287 0.167 0.000 0.956 152 K CB -0.469 32.102 32.500 0.118 0.000 0.746 152 K HN 0.137 nan 8.250 nan 0.000 0.461 153 F N 0.879 120.948 119.950 0.198 0.000 2.293 153 F HA -0.063 4.457 4.527 -0.011 0.000 0.297 153 F C 1.633 177.653 175.800 0.367 0.000 1.089 153 F CA 0.589 58.787 58.000 0.330 0.000 1.377 153 F CB -0.055 39.215 39.000 0.450 0.000 1.051 153 F HN -0.311 nan 8.300 nan 0.000 0.511 154 V N -0.311 119.669 119.914 0.110 0.000 2.346 154 V HA -0.228 3.886 4.120 -0.010 0.000 0.244 154 V C 2.308 178.423 176.094 0.035 0.000 1.037 154 V CA 2.249 64.551 62.300 0.004 0.000 1.029 154 V CB -1.091 30.758 31.823 0.044 0.000 0.663 154 V HN 0.321 nan 8.190 nan 0.000 0.454 155 T N -0.399 114.193 114.554 0.063 0.000 2.737 155 T HA -0.289 4.055 4.350 -0.010 0.000 0.269 155 T C 1.696 176.400 174.700 0.005 0.000 1.040 155 T CA 2.340 64.460 62.100 0.035 0.000 1.142 155 T CB -0.431 68.470 68.868 0.054 0.000 0.861 155 T HN 0.592 nan 8.240 nan 0.000 0.456 156 Y N 0.087 120.362 120.300 -0.042 0.000 2.070 156 Y HA -0.198 4.346 4.550 -0.011 0.000 0.280 156 Y C 2.117 177.908 175.900 -0.181 0.000 1.148 156 Y CA 1.120 59.144 58.100 -0.128 0.000 1.125 156 Y CB -0.588 37.777 38.460 -0.158 0.000 0.975 156 Y HN 0.274 nan 8.280 nan 0.000 0.492 157 W N -0.788 120.396 121.300 -0.192 0.000 2.388 157 W HA -0.139 4.515 4.660 -0.010 0.000 0.294 157 W C 2.416 178.789 176.519 -0.244 0.000 1.212 157 W CA 1.196 58.395 57.345 -0.244 0.000 1.271 157 W CB -0.355 28.988 29.460 -0.195 0.000 1.126 157 W HN -0.138 nan 8.180 nan 0.000 0.535 158 V N 0.483 120.415 119.914 0.030 0.000 2.392 158 V HA -0.313 3.801 4.120 -0.010 0.000 0.249 158 V C 1.728 177.775 176.094 -0.079 0.000 1.059 158 V CA 2.080 64.356 62.300 -0.039 0.000 1.051 158 V CB -0.735 31.057 31.823 -0.052 0.000 0.658 158 V HN 0.132 nan 8.190 nan 0.000 0.455 159 D N -0.318 120.003 120.400 -0.131 0.000 2.123 159 D HA -0.092 4.542 4.640 -0.010 0.000 0.200 159 D C 2.391 178.600 176.300 -0.153 0.000 0.976 159 D CA 0.727 54.640 54.000 -0.144 0.000 0.831 159 D CB -0.288 40.411 40.800 -0.169 0.000 0.974 159 D HN 0.290 nan 8.370 nan 0.000 0.469 160 R N 0.798 121.158 120.500 -0.232 0.000 2.127 160 R HA -0.056 4.278 4.340 -0.010 0.000 0.238 160 R C 2.363 178.657 176.300 -0.009 0.000 1.134 160 R CA 0.360 56.366 56.100 -0.156 0.000 0.975 160 R CB -0.990 29.184 30.300 -0.210 0.000 0.865 160 R HN 0.191 nan 8.270 nan 0.000 0.447 161 V N 1.337 121.266 119.914 0.025 0.000 2.379 161 V HA -0.171 3.943 4.120 -0.010 0.000 0.245 161 V C 2.242 178.360 176.094 0.039 0.000 1.044 161 V CA 1.524 63.858 62.300 0.056 0.000 1.036 161 V CB -0.342 31.477 31.823 -0.007 0.000 0.664 161 V HN 0.273 nan 8.190 nan 0.000 0.453 162 K N -0.065 120.314 120.400 -0.036 0.000 2.097 162 K HA -0.186 4.128 4.320 -0.010 0.000 0.206 162 K C 2.119 178.711 176.600 -0.013 0.000 1.049 162 K CA 1.573 57.834 56.287 -0.044 0.000 0.933 162 K CB -0.140 32.321 32.500 -0.066 0.000 0.717 162 K HN 0.577 nan 8.250 nan 0.000 0.442 163 E N 0.020 120.203 120.200 -0.028 0.000 2.031 163 E HA -0.138 4.206 4.350 -0.010 0.000 0.193 163 E C 2.049 178.625 176.600 -0.039 0.000 0.994 163 E CA 1.534 57.914 56.400 -0.034 0.000 0.800 163 E CB -0.116 29.556 29.700 -0.047 0.000 0.752 163 E HN 0.216 nan 8.360 nan 0.000 0.447 164 T N 0.314 114.844 114.554 -0.040 0.000 2.759 164 T HA -0.168 4.176 4.350 -0.010 0.000 0.269 164 T C 1.485 176.026 174.700 -0.266 0.000 1.042 164 T CA 1.211 63.221 62.100 -0.150 0.000 1.140 164 T CB -0.319 68.466 68.868 -0.139 0.000 0.864 164 T HN 0.193 nan 8.240 nan 0.000 0.455 165 Y N 0.805 120.964 120.300 -0.236 0.000 2.457 165 Y HA 0.304 4.848 4.550 -0.009 0.000 0.292 165 Y C 2.478 178.278 175.900 -0.167 0.000 1.125 165 Y CA 0.105 58.069 58.100 -0.227 0.000 1.254 165 Y CB -0.368 37.989 38.460 -0.171 0.000 1.012 165 Y HN 0.191 nan 8.280 nan 0.000 0.555 166 A N -0.742 122.086 122.820 0.013 0.000 2.066 166 A HA -0.114 4.200 4.320 -0.010 0.000 0.218 166 A C 2.222 179.781 177.584 -0.041 0.000 1.157 166 A CA 1.573 53.603 52.037 -0.012 0.000 0.670 166 A CB -0.712 18.279 19.000 -0.015 0.000 0.804 166 A HN 0.387 nan 8.150 nan 0.000 0.453 167 S N -1.326 114.325 115.700 -0.081 0.000 2.548 167 S HA 0.290 4.754 4.470 -0.010 0.000 0.215 167 S C 0.774 175.319 174.600 -0.091 0.000 0.976 167 S CA -0.272 57.885 58.200 -0.072 0.000 0.908 167 S CB -0.435 62.728 63.200 -0.063 0.000 0.781 167 S HN 0.438 nan 8.310 nan 0.000 0.519 168 M N 2.506 122.007 119.600 -0.165 0.000 2.243 168 M HA 0.301 4.775 4.480 -0.010 0.000 0.341 168 M C -2.506 173.766 176.300 -0.046 0.000 1.130 168 M CA -1.782 53.424 55.300 -0.157 0.000 1.162 168 M CB 0.211 32.645 32.600 -0.277 0.000 1.497 168 M HN -0.029 nan 8.290 nan 0.000 0.456 169 P HA 0.042 nan 4.420 nan 0.000 0.271 169 P C -0.037 177.269 177.300 0.010 0.000 1.216 169 P CA 0.044 63.153 63.100 0.016 0.000 0.771 169 P CB 0.452 32.174 31.700 0.037 0.000 0.864 170 E N 1.575 121.782 120.200 0.011 0.000 2.164 170 E HA -0.356 3.988 4.350 -0.010 0.000 0.206 170 E C 1.367 177.980 176.600 0.022 0.000 1.032 170 E CA 1.811 58.219 56.400 0.015 0.000 0.832 170 E CB -0.243 29.465 29.700 0.014 0.000 0.742 170 E HN 0.600 nan 8.360 nan 0.000 0.460 171 D N 0.528 120.943 120.400 0.025 0.000 2.133 171 D HA -0.208 4.426 4.640 -0.010 0.000 0.192 171 D C 1.768 178.093 176.300 0.042 0.000 1.001 171 D CA 1.505 55.526 54.000 0.034 0.000 0.844 171 D CB -0.036 40.786 40.800 0.036 0.000 0.944 171 D HN 0.235 nan 8.370 nan 0.000 0.447 172 E N -0.575 119.648 120.200 0.038 0.000 2.076 172 E HA -0.047 4.297 4.350 -0.010 0.000 0.190 172 E C 2.352 178.956 176.600 0.006 0.000 0.979 172 E CA 0.035 56.458 56.400 0.037 0.000 0.807 172 E CB 0.077 29.805 29.700 0.047 0.000 0.761 172 E HN 0.135 nan 8.360 nan 0.000 0.454 173 R N 0.919 121.415 120.500 -0.006 0.000 2.119 173 R HA -0.198 4.136 4.340 -0.010 0.000 0.246 173 R C 1.642 177.999 176.300 0.095 0.000 1.146 173 R CA 1.541 57.662 56.100 0.035 0.000 0.962 173 R CB -0.004 30.327 30.300 0.050 0.000 0.863 173 R HN 0.202 nan 8.270 nan 0.000 0.442 174 E N -0.830 119.410 120.200 0.067 0.000 2.481 174 E HA -0.074 4.270 4.350 -0.010 0.000 0.195 174 E C 0.025 176.681 176.600 0.093 0.000 1.047 174 E CA 0.243 56.686 56.400 0.072 0.000 0.867 174 E CB 0.175 29.904 29.700 0.049 0.000 0.858 174 E HN 0.141 nan 8.360 nan 0.000 0.513 175 N N 0.371 119.134 118.700 0.105 0.000 2.646 175 N HA 0.196 4.930 4.740 -0.010 0.000 0.303 175 N C -1.587 174.037 175.510 0.190 0.000 1.921 175 N CA -0.097 53.053 53.050 0.167 0.000 0.872 175 N CB 0.908 39.471 38.487 0.127 0.000 1.327 175 N HN -0.006 nan 8.380 nan 0.000 0.492 176 A N 0.524 123.400 122.820 0.093 0.000 2.356 176 A HA 0.834 5.148 4.320 -0.010 0.000 0.323 176 A C -0.812 176.558 177.584 -0.357 0.000 1.119 176 A CA -0.590 51.380 52.037 -0.110 0.000 0.790 176 A CB 1.292 20.176 19.000 -0.194 0.000 1.273 176 A HN 0.364 nan 8.150 nan 0.000 0.452 177 M N 1.692 120.836 119.600 -0.760 0.000 2.326 177 M HA 0.638 5.112 4.480 -0.010 0.000 0.306 177 M C -1.931 174.037 176.300 -0.553 0.000 1.054 177 M CA -1.006 53.699 55.300 -0.991 0.000 0.922 177 M CB 1.413 32.865 32.600 -1.913 0.000 1.632 177 M HN 0.588 nan 8.290 nan 0.000 0.436 178 L N 6.650 127.699 121.223 -0.289 0.000 2.257 178 L HA 0.647 4.981 4.340 -0.010 0.000 0.290 178 L C -1.529 175.232 176.870 -0.180 0.000 1.044 178 L CA 0.078 54.821 54.840 -0.162 0.000 0.810 178 L CB 0.469 42.490 42.059 -0.063 0.000 1.193 178 L HN 0.776 nan 8.230 nan 0.000 0.425 179 I N 6.311 126.733 120.570 -0.247 0.000 2.354 179 I HA 0.313 4.477 4.170 -0.010 0.000 0.286 179 I C -0.645 175.369 176.117 -0.172 0.000 1.007 179 I CA -0.774 60.409 61.300 -0.195 0.000 1.167 179 I CB 1.541 39.404 38.000 -0.228 0.000 1.320 179 I HN 0.247 nan 8.210 nan 0.000 0.458 180 V N 5.731 125.533 119.914 -0.188 0.000 2.439 180 V HA 0.521 4.635 4.120 -0.010 0.000 0.282 180 V C 0.302 176.215 176.094 -0.301 0.000 1.039 180 V CA -0.161 61.981 62.300 -0.263 0.000 0.913 180 V CB 1.393 33.039 31.823 -0.294 0.000 0.983 180 V HN 0.905 nan 8.190 nan 0.000 0.460 181 S N 3.365 118.907 115.700 -0.265 0.000 2.651 181 S HA 0.994 5.458 4.470 -0.010 0.000 0.279 181 S C -0.680 173.778 174.600 -0.236 0.000 1.148 181 S CA -0.229 57.786 58.200 -0.309 0.000 0.837 181 S CB 2.387 65.518 63.200 -0.116 0.000 1.138 181 S HN 1.440 nan 8.310 nan 0.000 0.478 182 A N 0.487 123.125 122.820 -0.304 0.000 2.593 182 A HA 0.697 5.011 4.320 -0.010 0.000 0.290 182 A C -1.016 176.701 177.584 0.223 0.000 1.126 182 A CA -0.702 51.245 52.037 -0.151 0.000 0.695 182 A CB 0.665 19.417 19.000 -0.414 0.000 1.290 182 A HN 0.991 nan 8.150 nan 0.000 0.414 183 H N 1.171 120.320 119.070 0.131 0.000 3.004 183 H HA 0.218 4.769 4.556 -0.009 0.000 0.316 183 H C 0.699 176.371 175.328 0.573 0.000 1.014 183 H CA 1.442 57.709 56.048 0.365 0.000 1.454 183 H CB 0.838 30.693 29.762 0.155 0.000 1.472 183 H HN 0.667 nan 8.280 nan 0.000 0.571 184 S N 4.380 120.470 115.700 0.649 0.000 2.572 184 S HA 0.322 4.786 4.470 -0.010 0.000 0.279 184 S C -0.121 174.860 174.600 0.634 0.000 1.341 184 S CA -0.558 58.010 58.200 0.614 0.000 1.043 184 S CB 0.176 63.645 63.200 0.450 0.000 0.887 184 S HN 0.569 nan 8.310 nan 0.000 0.516 185 L N 3.952 125.267 121.223 0.153 0.000 2.393 185 L HA 0.489 4.823 4.340 -0.010 0.000 0.260 185 L C -2.428 173.987 176.870 -0.757 0.000 1.002 185 L CA -2.712 51.879 54.840 -0.414 0.000 0.818 185 L CB 2.428 44.158 42.059 -0.548 0.000 1.369 185 L HN 0.483 nan 8.230 nan 0.000 0.412 186 P HA -0.052 nan 4.420 nan 0.000 0.264 186 P C 0.201 177.164 177.300 -0.562 0.000 1.179 186 P CA 0.343 62.722 63.100 -1.202 0.000 0.763 186 P CB 0.577 31.685 31.700 -0.988 0.000 0.806 187 E N 3.441 123.415 120.200 -0.376 0.000 2.077 187 E HA -0.255 4.089 4.350 -0.010 0.000 0.193 187 E C 1.813 178.275 176.600 -0.230 0.000 0.989 187 E CA 1.318 57.571 56.400 -0.246 0.000 0.800 187 E CB -0.120 29.488 29.700 -0.154 0.000 0.746 187 E HN 0.559 nan 8.360 nan 0.000 0.452 188 K N 1.505 121.764 120.400 -0.235 0.000 2.259 188 K HA -0.224 4.090 4.320 -0.010 0.000 0.206 188 K C 2.132 178.549 176.600 -0.304 0.000 1.044 188 K CA 2.033 58.173 56.287 -0.246 0.000 0.931 188 K CB -1.213 31.163 32.500 -0.206 0.000 0.726 188 K HN 0.373 nan 8.250 nan 0.000 0.467 189 I N 0.581 121.027 120.570 -0.207 0.000 2.761 189 I HA -0.265 3.899 4.170 -0.010 0.000 0.266 189 I C 2.094 178.146 176.117 -0.109 0.000 1.239 189 I CA 1.747 62.996 61.300 -0.085 0.000 1.451 189 I CB -0.509 37.460 38.000 -0.051 0.000 1.096 189 I HN 0.236 nan 8.210 nan 0.000 0.465 190 K N 1.389 121.684 120.400 -0.174 0.000 2.155 190 K HA -0.101 4.213 4.320 -0.010 0.000 0.203 190 K C 1.827 178.328 176.600 -0.165 0.000 1.052 190 K CA 1.326 57.537 56.287 -0.127 0.000 0.948 190 K CB -0.383 32.044 32.500 -0.120 0.000 0.728 190 K HN 0.433 nan 8.250 nan 0.000 0.448 191 E N -0.405 119.587 120.200 -0.347 0.000 2.478 191 E HA -0.061 4.283 4.350 -0.010 0.000 0.198 191 E C 0.229 176.662 176.600 -0.279 0.000 1.046 191 E CA 0.414 56.598 56.400 -0.360 0.000 0.870 191 E CB 0.109 29.522 29.700 -0.478 0.000 0.818 191 E HN 0.398 nan 8.360 nan 0.000 0.527 192 F N -0.917 119.039 119.950 0.010 0.000 2.695 192 F HA 0.294 4.815 4.527 -0.010 0.000 0.303 192 F C 1.559 177.387 175.800 0.046 0.000 1.091 192 F CA 0.372 58.388 58.000 0.027 0.000 1.300 192 F CB 0.632 39.650 39.000 0.030 0.000 1.071 192 F HN -0.013 nan 8.300 nan 0.000 0.578 193 G N 0.582 109.478 108.800 0.161 0.000 2.143 193 G HA2 -0.281 3.673 3.960 -0.010 0.000 0.248 193 G HA3 -0.281 3.673 3.960 -0.010 0.000 0.248 193 G C 0.064 175.065 174.900 0.168 0.000 0.991 193 G CA 0.108 45.285 45.100 0.129 0.000 0.689 193 G HN 0.310 nan 8.290 nan 0.000 0.522 194 D N 0.817 121.340 120.400 0.205 0.000 2.586 194 D HA 0.106 4.739 4.640 -0.010 0.000 0.234 194 D C -0.216 176.224 176.300 0.233 0.000 1.132 194 D CA -0.196 53.955 54.000 0.251 0.000 0.860 194 D CB 1.113 42.029 40.800 0.193 0.000 1.159 194 D HN 0.277 nan 8.370 nan 0.000 0.490 195 P HA -0.080 nan 4.420 nan 0.000 0.255 195 P C 1.189 178.641 177.300 0.253 0.000 1.248 195 P CA -0.017 63.223 63.100 0.233 0.000 0.807 195 P CB 0.080 31.906 31.700 0.211 0.000 1.150 196 Y N 3.337 123.729 120.300 0.153 0.000 2.069 196 Y HA -0.180 4.364 4.550 -0.011 0.000 0.278 196 Y C -0.737 175.255 175.900 0.153 0.000 1.175 196 Y CA 2.294 60.462 58.100 0.114 0.000 1.134 196 Y CB -1.974 36.522 38.460 0.060 0.000 0.965 196 Y HN 0.095 nan 8.280 nan 0.000 0.498 197 P HA -0.077 nan 4.420 nan 0.000 0.217 197 P C 1.122 178.531 177.300 0.181 0.000 1.151 197 P CA 2.016 65.276 63.100 0.266 0.000 0.828 197 P CB 0.075 31.889 31.700 0.191 0.000 0.788 198 D N -0.574 119.872 120.400 0.076 0.000 2.097 198 D HA -0.149 4.485 4.640 -0.010 0.000 0.197 198 D C 2.094 178.402 176.300 0.014 0.000 0.984 198 D CA 1.140 55.163 54.000 0.040 0.000 0.826 198 D CB -0.771 40.053 40.800 0.039 0.000 0.973 198 D HN 0.259 nan 8.370 nan 0.000 0.460 199 Q N -0.137 119.610 119.800 -0.087 0.000 2.096 199 Q HA -0.157 4.177 4.340 -0.010 0.000 0.204 199 Q C 2.256 178.046 176.000 -0.350 0.000 0.982 199 Q CA 0.765 56.360 55.803 -0.347 0.000 0.850 199 Q CB -0.220 28.221 28.738 -0.494 0.000 0.901 199 Q HN 0.207 nan 8.270 nan 0.000 0.422 200 L N -0.003 120.945 121.223 -0.458 0.000 2.046 200 L HA -0.178 4.156 4.340 -0.010 0.000 0.208 200 L C 1.909 178.600 176.870 -0.299 0.000 1.077 200 L CA 1.976 56.437 54.840 -0.633 0.000 0.747 200 L CB -0.501 41.002 42.059 -0.927 0.000 0.896 200 L HN 0.154 nan 8.230 nan 0.000 0.432 201 H N -0.633 118.315 119.070 -0.203 0.000 2.422 201 H HA -0.161 4.389 4.556 -0.010 0.000 0.298 201 H C 2.187 177.506 175.328 -0.014 0.000 1.098 201 H CA 1.763 57.766 56.048 -0.074 0.000 1.315 201 H CB 0.071 29.826 29.762 -0.012 0.000 1.382 201 H HN 0.516 nan 8.280 nan 0.000 0.523 202 E N -0.396 119.863 120.200 0.097 0.000 2.152 202 E HA -0.089 4.255 4.350 -0.010 0.000 0.192 202 E C 1.992 178.683 176.600 0.152 0.000 0.983 202 E CA 0.929 57.415 56.400 0.144 0.000 0.818 202 E CB 0.192 30.022 29.700 0.217 0.000 0.758 202 E HN 0.297 nan 8.360 nan 0.000 0.467 203 S N 0.137 115.915 115.700 0.131 0.000 2.406 203 S HA -0.083 4.381 4.470 -0.010 0.000 0.228 203 S C 1.889 176.455 174.600 -0.056 0.000 1.020 203 S CA 0.711 59.000 58.200 0.147 0.000 0.965 203 S CB -0.068 63.277 63.200 0.242 0.000 0.798 203 S HN 0.442 nan 8.310 nan 0.000 0.488 204 A N 2.620 125.361 122.820 -0.131 0.000 1.832 204 A HA -0.113 4.201 4.320 -0.010 0.000 0.214 204 A C 2.079 179.424 177.584 -0.399 0.000 1.200 204 A CA 1.488 53.361 52.037 -0.272 0.000 0.610 204 A CB -0.677 18.238 19.000 -0.141 0.000 0.842 204 A HN 0.283 nan 8.150 nan 0.000 0.444 205 K N 0.071 120.348 120.400 -0.206 0.000 2.077 205 K HA -0.201 4.113 4.320 -0.010 0.000 0.213 205 K C 1.956 178.450 176.600 -0.176 0.000 1.051 205 K CA 2.090 58.278 56.287 -0.165 0.000 0.929 205 K CB -0.735 31.789 32.500 0.039 0.000 0.715 205 K HN 0.534 nan 8.250 nan 0.000 0.451 206 L N 0.365 121.534 121.223 -0.090 0.000 1.961 206 L HA -0.202 4.132 4.340 -0.010 0.000 0.210 206 L C 2.666 179.463 176.870 -0.122 0.000 1.072 206 L CA 1.414 56.217 54.840 -0.062 0.000 0.749 206 L CB -0.506 41.561 42.059 0.013 0.000 0.889 206 L HN 0.138 nan 8.230 nan 0.000 0.432 207 I N 0.102 120.580 120.570 -0.153 0.000 2.151 207 I HA -0.337 3.827 4.170 -0.010 0.000 0.243 207 I C 2.860 178.828 176.117 -0.248 0.000 1.080 207 I CA 1.388 62.584 61.300 -0.173 0.000 1.339 207 I CB -0.621 37.259 38.000 -0.199 0.000 1.039 207 I HN 0.258 nan 8.210 nan 0.000 0.409 208 A N 0.403 122.983 122.820 -0.399 0.000 1.908 208 A HA -0.283 4.031 4.320 -0.010 0.000 0.218 208 A C 2.356 179.757 177.584 -0.306 0.000 1.181 208 A CA 2.095 53.851 52.037 -0.469 0.000 0.627 208 A CB -0.722 17.720 19.000 -0.930 0.000 0.818 208 A HN 0.570 nan 8.150 nan 0.000 0.445 209 E N -0.478 119.574 120.200 -0.247 0.000 2.051 209 E HA -0.119 4.225 4.350 -0.010 0.000 0.192 209 E C 2.022 178.551 176.600 -0.118 0.000 0.991 209 E CA 1.178 57.492 56.400 -0.144 0.000 0.799 209 E CB -0.515 29.127 29.700 -0.097 0.000 0.748 209 E HN 0.463 nan 8.360 nan 0.000 0.449 210 G N 0.055 108.787 108.800 -0.112 0.000 2.471 210 G HA2 -0.125 3.829 3.960 -0.010 0.000 0.219 210 G HA3 -0.125 3.829 3.960 -0.010 0.000 0.219 210 G C 1.417 176.254 174.900 -0.104 0.000 1.125 210 G CA 0.652 45.701 45.100 -0.086 0.000 0.775 210 G HN 0.397 nan 8.290 nan 0.000 0.548 211 A N -0.631 122.101 122.820 -0.146 0.000 2.220 211 A HA 0.498 4.812 4.320 -0.010 0.000 0.211 211 A C 1.949 179.415 177.584 -0.198 0.000 1.176 211 A CA 1.209 53.142 52.037 -0.172 0.000 0.834 211 A CB -0.171 18.700 19.000 -0.214 0.000 0.868 211 A HN 1.481 nan 8.150 nan 0.000 0.488 212 G N -1.049 107.644 108.800 -0.178 0.000 2.147 212 G HA2 -0.177 3.777 3.960 -0.010 0.000 0.244 212 G HA3 -0.177 3.777 3.960 -0.010 0.000 0.244 212 G C 0.048 174.824 174.900 -0.206 0.000 1.005 212 G CA 0.183 45.187 45.100 -0.160 0.000 0.713 212 G HN 0.794 nan 8.290 nan 0.000 0.515 213 V N 1.957 121.710 119.914 -0.268 0.000 2.348 213 V HA 0.428 4.542 4.120 -0.010 0.000 0.270 213 V C 1.696 177.712 176.094 -0.131 0.000 1.037 213 V CA 0.541 62.661 62.300 -0.300 0.000 0.872 213 V CB 1.116 32.666 31.823 -0.455 0.000 1.002 213 V HN 0.734 nan 8.190 nan 0.000 0.464 214 S N 3.615 119.275 115.700 -0.068 0.000 2.357 214 S HA 0.033 4.497 4.470 -0.010 0.000 0.221 214 S C 0.658 175.311 174.600 0.087 0.000 1.031 214 S CA 0.413 58.624 58.200 0.019 0.000 0.982 214 S CB -0.030 63.169 63.200 -0.001 0.000 0.853 214 S HN 0.699 nan 8.310 nan 0.000 0.458 215 E N 1.774 121.990 120.200 0.026 0.000 2.194 215 E HA 0.465 4.809 4.350 -0.010 0.000 0.284 215 E C -0.905 175.698 176.600 0.005 0.000 1.035 215 E CA -0.294 56.094 56.400 -0.020 0.000 0.836 215 E CB 0.964 30.628 29.700 -0.060 0.000 1.070 215 E HN 0.728 nan 8.360 nan 0.000 0.401 216 Y N -0.058 120.125 120.300 -0.195 0.000 2.750 216 Y HA 0.722 5.266 4.550 -0.010 0.000 0.335 216 Y C -1.732 174.057 175.900 -0.186 0.000 1.252 216 Y CA -1.219 56.746 58.100 -0.225 0.000 1.064 216 Y CB 0.793 39.130 38.460 -0.204 0.000 1.321 216 Y HN 0.439 nan 8.280 nan 0.000 0.451 217 A N 0.534 123.266 122.820 -0.147 0.000 2.593 217 A HA 0.813 5.127 4.320 -0.010 0.000 0.290 217 A C -2.175 175.330 177.584 -0.132 0.000 1.126 217 A CA -0.767 51.143 52.037 -0.211 0.000 0.695 217 A CB 1.611 20.525 19.000 -0.143 0.000 1.290 217 A HN 0.980 nan 8.150 nan 0.000 0.414 218 V N 0.711 120.494 119.914 -0.218 0.000 2.448 218 V HA 0.749 4.863 4.120 -0.010 0.000 0.295 218 V C 0.703 176.597 176.094 -0.334 0.000 1.025 218 V CA 0.370 62.443 62.300 -0.378 0.000 0.859 218 V CB 1.385 32.745 31.823 -0.771 0.000 0.988 218 V HN 1.418 nan 8.190 nan 0.000 0.431 219 G N 2.662 111.210 108.800 -0.420 0.000 3.140 219 G HA2 0.776 4.730 3.960 -0.010 0.000 0.271 219 G HA3 0.776 4.730 3.960 -0.010 0.000 0.271 219 G C -2.109 172.372 174.900 -0.698 0.000 1.370 219 G CA -0.633 44.274 45.100 -0.323 0.000 1.014 219 G HN 0.567 nan 8.290 nan 0.000 0.541 220 W N -1.171 120.151 121.300 0.036 0.000 3.062 220 W HA 0.631 5.283 4.660 -0.012 0.000 0.336 220 W C -0.252 176.298 176.519 0.052 0.000 1.224 220 W CA -0.569 56.807 57.345 0.053 0.000 1.159 220 W CB 1.982 31.489 29.460 0.079 0.000 1.454 220 W HN 0.834 nan 8.180 nan 0.000 0.569 221 Q N -1.242 118.738 119.800 0.300 0.000 2.738 221 Q HA 0.547 4.881 4.340 -0.010 0.000 0.301 221 Q C -0.405 175.555 176.000 -0.066 0.000 0.901 221 Q CA -0.964 54.904 55.803 0.107 0.000 0.756 221 Q CB 1.553 30.333 28.738 0.071 0.000 1.463 221 Q HN 0.339 nan 8.270 nan 0.000 0.432 222 S N -0.640 114.977 115.700 -0.137 0.000 3.581 222 S HA -0.254 4.210 4.470 -0.010 0.000 0.354 222 S C -0.094 174.320 174.600 -0.310 0.000 1.059 222 S CA 1.500 59.553 58.200 -0.246 0.000 1.060 222 S CB -1.935 61.064 63.200 -0.336 0.000 0.908 222 S HN 0.672 nan 8.310 nan 0.000 0.475 223 E N 0.746 120.797 120.200 -0.248 0.000 2.392 223 E HA 0.489 4.833 4.350 -0.010 0.000 0.264 223 E C 0.942 177.076 176.600 -0.778 0.000 1.024 223 E CA -0.155 55.945 56.400 -0.500 0.000 0.903 223 E CB 0.498 29.928 29.700 -0.450 0.000 0.963 223 E HN 0.330 nan 8.360 nan 0.000 0.432 224 G N 1.650 109.590 108.800 -1.433 0.000 2.588 224 G HA2 0.037 3.991 3.960 -0.010 0.000 0.278 224 G HA3 0.037 3.991 3.960 -0.010 0.000 0.278 224 G C -0.685 173.780 174.900 -0.726 0.000 1.307 224 G CA -0.775 43.862 45.100 -0.771 0.000 1.016 224 G HN 0.767 nan 8.290 nan 0.000 0.503 225 N N -0.619 117.931 118.700 -0.249 0.000 2.446 225 N HA 0.525 5.259 4.740 -0.010 0.000 0.265 225 N C -0.952 174.589 175.510 0.052 0.000 0.975 225 N CA -0.414 52.560 53.050 -0.127 0.000 0.928 225 N CB 0.895 39.343 38.487 -0.065 0.000 1.160 225 N HN 0.528 nan 8.380 nan 0.000 0.495 226 T N 0.962 115.591 114.554 0.125 0.000 2.802 226 T HA 0.318 4.662 4.350 -0.010 0.000 0.311 226 T C -1.960 172.848 174.700 0.180 0.000 1.405 226 T CA -0.792 61.436 62.100 0.213 0.000 1.016 226 T CB 1.453 70.543 68.868 0.370 0.000 1.352 226 T HN 0.267 nan 8.240 nan 0.000 0.498 227 P HA -0.036 nan 4.420 nan 0.000 0.215 227 P C -0.049 177.324 177.300 0.121 0.000 1.157 227 P CA 1.157 64.319 63.100 0.103 0.000 0.863 227 P CB -0.577 31.168 31.700 0.074 0.000 0.787 228 D N 2.431 122.910 120.400 0.132 0.000 2.455 228 D HA 0.080 4.714 4.640 -0.010 0.000 0.241 228 D C -1.991 174.420 176.300 0.186 0.000 1.138 228 D CA -1.916 52.146 54.000 0.103 0.000 0.877 228 D CB -0.826 39.996 40.800 0.037 0.000 1.187 228 D HN 0.247 nan 8.370 nan 0.000 0.451 229 P HA 0.064 nan 4.420 nan 0.000 0.269 229 P C -0.790 176.615 177.300 0.176 0.000 1.209 229 P CA -0.281 62.920 63.100 0.169 0.000 0.776 229 P CB 0.498 32.238 31.700 0.065 0.000 0.876 230 W N 0.929 122.187 121.300 -0.070 0.000 2.758 230 W HA 0.450 5.107 4.660 -0.006 0.000 0.355 230 W C 0.164 176.574 176.519 -0.181 0.000 1.223 230 W CA -0.800 56.475 57.345 -0.117 0.000 1.182 230 W CB 0.274 29.685 29.460 -0.081 0.000 1.464 230 W HN 0.135 nan 8.180 nan 0.000 0.630 231 L N 2.142 123.312 121.223 -0.089 0.000 2.455 231 L HA 0.454 4.788 4.340 -0.010 0.000 0.272 231 L C 0.764 177.482 176.870 -0.253 0.000 1.174 231 L CA 0.279 54.856 54.840 -0.437 0.000 0.869 231 L CB -0.596 40.719 42.059 -1.240 0.000 1.130 231 L HN 0.535 nan 8.230 nan 0.000 0.474 232 G N 3.499 112.244 108.800 -0.091 0.000 2.816 232 G HA2 0.711 4.665 3.960 -0.010 0.000 0.288 232 G HA3 0.711 4.665 3.960 -0.010 0.000 0.288 232 G C -2.820 172.288 174.900 0.347 0.000 1.334 232 G CA -0.850 44.349 45.100 0.164 0.000 0.978 232 G HN 0.416 nan 8.290 nan 0.000 0.493 233 P HA 0.222 nan 4.420 nan 0.000 0.284 233 P C -0.894 176.553 177.300 0.246 0.000 1.253 233 P CA -0.406 62.823 63.100 0.216 0.000 0.800 233 P CB 1.711 33.503 31.700 0.154 0.000 0.961 234 D N 1.365 121.874 120.400 0.181 0.000 2.449 234 D HA -0.064 4.570 4.640 -0.010 0.000 0.236 234 D C 1.625 177.998 176.300 0.123 0.000 1.149 234 D CA -0.048 54.045 54.000 0.156 0.000 0.878 234 D CB 1.318 42.166 40.800 0.080 0.000 1.198 234 D HN 0.158 nan 8.370 nan 0.000 0.446 235 V N 2.050 122.031 119.914 0.111 0.000 2.370 235 V HA -0.327 3.787 4.120 -0.010 0.000 0.252 235 V C 2.139 178.289 176.094 0.093 0.000 1.068 235 V CA 1.791 64.162 62.300 0.119 0.000 1.061 235 V CB -0.949 30.943 31.823 0.114 0.000 0.656 235 V HN 0.542 nan 8.190 nan 0.000 0.455 236 Q N 0.524 120.335 119.800 0.018 0.000 2.020 236 Q HA -0.175 4.159 4.340 -0.010 0.000 0.202 236 Q C 2.257 178.260 176.000 0.005 0.000 0.982 236 Q CA 2.160 57.946 55.803 -0.028 0.000 0.838 236 Q CB -0.340 28.355 28.738 -0.071 0.000 0.899 236 Q HN 0.733 nan 8.270 nan 0.000 0.423 237 D N 0.520 120.937 120.400 0.029 0.000 2.097 237 D HA -0.155 4.479 4.640 -0.010 0.000 0.195 237 D C 1.974 178.321 176.300 0.078 0.000 0.989 237 D CA 0.779 54.805 54.000 0.045 0.000 0.827 237 D CB -0.247 40.583 40.800 0.049 0.000 0.966 237 D HN 0.115 nan 8.370 nan 0.000 0.456 238 L N 1.368 122.653 121.223 0.102 0.000 2.042 238 L HA -0.175 4.159 4.340 -0.010 0.000 0.210 238 L C 2.170 179.148 176.870 0.181 0.000 1.076 238 L CA 1.839 56.760 54.840 0.134 0.000 0.749 238 L CB -1.059 41.079 42.059 0.130 0.000 0.893 238 L HN -0.066 nan 8.230 nan 0.000 0.432 239 T N -0.297 114.350 114.554 0.154 0.000 2.595 239 T HA -0.269 4.075 4.350 -0.010 0.000 0.264 239 T C 1.983 176.714 174.700 0.052 0.000 1.058 239 T CA 1.857 64.005 62.100 0.081 0.000 1.166 239 T CB -0.369 68.443 68.868 -0.093 0.000 0.863 239 T HN 0.363 nan 8.240 nan 0.000 0.415 240 R N 0.806 121.318 120.500 0.020 0.000 2.139 240 R HA -0.159 4.175 4.340 -0.010 0.000 0.243 240 R C 2.299 178.710 176.300 0.186 0.000 1.145 240 R CA 1.729 57.885 56.100 0.093 0.000 0.976 240 R CB -0.326 29.999 30.300 0.042 0.000 0.866 240 R HN 0.424 nan 8.270 nan 0.000 0.449 241 D N 0.243 120.738 120.400 0.159 0.000 2.123 241 D HA -0.131 4.503 4.640 -0.010 0.000 0.200 241 D C 1.920 178.338 176.300 0.196 0.000 0.976 241 D CA 0.937 55.023 54.000 0.143 0.000 0.831 241 D CB 0.076 40.945 40.800 0.114 0.000 0.974 241 D HN 0.300 nan 8.370 nan 0.000 0.469 242 L N -0.030 121.381 121.223 0.314 0.000 2.201 242 L HA -0.110 4.224 4.340 -0.010 0.000 0.212 242 L C 2.412 179.602 176.870 0.533 0.000 1.105 242 L CA 0.405 55.505 54.840 0.433 0.000 0.775 242 L CB -0.391 41.991 42.059 0.538 0.000 0.913 242 L HN 0.060 nan 8.230 nan 0.000 0.440 243 F N 1.361 121.557 119.950 0.410 0.000 2.149 243 F HA -0.118 4.400 4.527 -0.014 0.000 0.294 243 F C 2.272 178.135 175.800 0.106 0.000 1.095 243 F CA 1.379 59.571 58.000 0.319 0.000 1.276 243 F CB -0.150 38.977 39.000 0.212 0.000 1.023 243 F HN 0.001 nan 8.300 nan 0.000 0.480 244 E N -0.103 120.000 120.200 -0.161 0.000 2.338 244 E HA -0.227 4.117 4.350 -0.010 0.000 0.197 244 E C 1.940 178.408 176.600 -0.219 0.000 1.007 244 E CA 1.169 57.392 56.400 -0.296 0.000 0.849 244 E CB -0.227 29.419 29.700 -0.090 0.000 0.774 244 E HN 0.722 nan 8.360 nan 0.000 0.506 245 Q N 0.188 119.915 119.800 -0.121 0.000 2.373 245 Q HA 0.084 4.418 4.340 -0.010 0.000 0.210 245 Q C 1.239 177.138 176.000 -0.169 0.000 0.913 245 Q CA 0.609 56.351 55.803 -0.102 0.000 0.911 245 Q CB 0.428 29.154 28.738 -0.020 0.000 1.040 245 Q HN -0.050 nan 8.270 nan 0.000 0.521 246 K N 0.124 120.366 120.400 -0.264 0.000 2.609 246 K HA 0.171 4.485 4.320 -0.010 0.000 0.195 246 K C -0.218 176.034 176.600 -0.580 0.000 1.144 246 K CA 0.201 56.218 56.287 -0.450 0.000 1.084 246 K CB 1.554 33.690 32.500 -0.606 0.000 0.877 246 K HN 0.313 nan 8.250 nan 0.000 0.540 247 G N 2.475 111.015 108.800 -0.433 0.000 2.142 247 G HA2 -0.287 3.667 3.960 -0.010 0.000 0.255 247 G HA3 -0.287 3.667 3.960 -0.010 0.000 0.255 247 G C -0.298 174.652 174.900 0.083 0.000 0.803 247 G CA 0.517 45.466 45.100 -0.251 0.000 1.195 247 G HN 0.217 nan 8.290 nan 0.000 0.366 248 Y N -0.798 119.784 120.300 0.471 0.000 2.326 248 Y HA 0.274 4.817 4.550 -0.012 0.000 0.333 248 Y C 1.825 177.939 175.900 0.358 0.000 1.240 248 Y CA -0.180 58.073 58.100 0.255 0.000 1.365 248 Y CB 0.815 39.216 38.460 -0.099 0.000 1.289 248 Y HN 0.446 nan 8.280 nan 0.000 0.548 249 Q N 1.098 121.110 119.800 0.354 0.000 2.384 249 Q HA 0.421 4.755 4.340 -0.010 0.000 0.207 249 Q C -0.322 175.821 176.000 0.238 0.000 0.904 249 Q CA 0.298 56.252 55.803 0.251 0.000 0.933 249 Q CB 0.673 29.510 28.738 0.164 0.000 1.077 249 Q HN 0.623 nan 8.270 nan 0.000 0.522 250 A N 0.484 123.455 122.820 0.252 0.000 2.574 250 A HA 0.682 4.996 4.320 -0.010 0.000 0.297 250 A C -1.789 175.874 177.584 0.132 0.000 1.062 250 A CA -0.532 51.651 52.037 0.243 0.000 0.686 250 A CB 1.088 20.189 19.000 0.169 0.000 1.285 250 A HN 0.108 nan 8.150 nan 0.000 0.403 251 F N 1.063 120.985 119.950 -0.046 0.000 2.507 251 F HA 0.523 5.048 4.527 -0.004 0.000 0.328 251 F C -0.148 175.465 175.800 -0.312 0.000 1.136 251 F CA -0.763 57.089 58.000 -0.247 0.000 0.930 251 F CB 2.475 41.296 39.000 -0.297 0.000 1.166 251 F HN 0.281 nan 8.300 nan 0.000 0.436 252 V N 4.745 124.503 119.914 -0.259 0.000 2.311 252 V HA 0.249 4.363 4.120 -0.010 0.000 0.275 252 V C -0.841 175.084 176.094 -0.282 0.000 1.022 252 V CA -0.890 61.293 62.300 -0.196 0.000 0.830 252 V CB 0.264 32.004 31.823 -0.139 0.000 1.012 252 V HN 0.484 nan 8.190 nan 0.000 0.452 253 Y N 3.543 123.777 120.300 -0.109 0.000 2.404 253 Y HA 0.404 4.948 4.550 -0.010 0.000 0.344 253 Y C 0.378 176.198 175.900 -0.134 0.000 0.995 253 Y CA -0.461 57.585 58.100 -0.090 0.000 1.201 253 Y CB 1.269 39.706 38.460 -0.039 0.000 1.151 253 Y HN 0.336 nan 8.280 nan 0.000 0.517 254 V N 7.037 126.877 119.914 -0.122 0.000 2.239 254 V HA 0.235 4.349 4.120 -0.010 0.000 0.267 254 V C -2.255 173.602 176.094 -0.395 0.000 1.056 254 V CA -1.989 60.056 62.300 -0.426 0.000 0.830 254 V CB 1.082 32.506 31.823 -0.665 0.000 1.090 254 V HN 0.569 nan 8.190 nan 0.000 0.459 255 P HA 0.052 nan 4.420 nan 0.000 0.231 255 P C 1.187 178.571 177.300 0.140 0.000 1.756 255 P CA 0.409 63.576 63.100 0.111 0.000 0.990 255 P CB 0.599 32.454 31.700 0.259 0.000 1.973 256 V N 2.002 121.800 119.914 -0.193 0.000 2.453 256 V HA -0.232 3.882 4.120 -0.010 0.000 0.252 256 V C 2.188 178.462 176.094 0.301 0.000 1.068 256 V CA 2.811 65.082 62.300 -0.048 0.000 1.070 256 V CB -1.169 30.509 31.823 -0.241 0.000 0.664 256 V HN 0.445 nan 8.190 nan 0.000 0.461 257 G N -1.097 107.793 108.800 0.151 0.000 2.462 257 G HA2 -0.137 3.817 3.960 -0.010 0.000 0.220 257 G HA3 -0.137 3.817 3.960 -0.010 0.000 0.220 257 G C 0.449 175.273 174.900 -0.127 0.000 1.121 257 G CA 0.417 45.531 45.100 0.023 0.000 0.758 257 G HN 0.532 nan 8.290 nan 0.000 0.559 258 F N -1.034 119.077 119.950 0.269 0.000 2.399 258 F HA 0.436 4.958 4.527 -0.009 0.000 0.328 258 F C 1.053 176.995 175.800 0.238 0.000 1.084 258 F CA -0.954 57.181 58.000 0.224 0.000 1.053 258 F CB 1.995 41.080 39.000 0.141 0.000 1.209 258 F HN -0.110 nan 8.300 nan 0.000 0.502 259 V N -1.647 118.435 119.914 0.279 0.000 3.605 259 V HA 0.727 4.840 4.120 -0.010 0.000 0.284 259 V C 0.324 176.363 176.094 -0.093 0.000 1.386 259 V CA 0.460 62.836 62.300 0.126 0.000 1.053 259 V CB -0.420 31.609 31.823 0.343 0.000 0.857 259 V HN 0.788 nan 8.190 nan 0.000 0.436 260 A N -0.256 122.458 122.820 -0.176 0.000 2.535 260 A HA 0.703 5.017 4.320 -0.010 0.000 0.296 260 A C -1.273 176.217 177.584 -0.158 0.000 1.248 260 A CA -0.248 51.689 52.037 -0.167 0.000 0.686 260 A CB 0.626 19.596 19.000 -0.051 0.000 1.315 260 A HN 0.063 nan 8.150 nan 0.000 0.460 261 D N 1.739 122.140 120.400 0.003 0.000 2.767 261 D HA 0.214 4.848 4.640 -0.010 0.000 0.231 261 D C 0.262 176.677 176.300 0.192 0.000 1.105 261 D CA 0.589 54.636 54.000 0.079 0.000 1.024 261 D CB -0.944 39.913 40.800 0.094 0.000 1.123 261 D HN 0.506 nan 8.370 nan 0.000 0.470 262 H N -0.379 118.758 119.070 0.112 0.000 2.548 262 H HA 0.057 4.607 4.556 -0.011 0.000 0.366 262 H C 1.395 176.765 175.328 0.070 0.000 1.433 262 H CA -1.063 55.062 56.048 0.128 0.000 1.443 262 H CB 1.347 31.212 29.762 0.172 0.000 1.594 262 H HN 0.063 nan 8.280 nan 0.000 0.608 263 L N 0.723 122.088 121.223 0.236 0.000 2.156 263 L HA -0.132 4.202 4.340 -0.010 0.000 0.208 263 L C 1.883 178.779 176.870 0.042 0.000 1.095 263 L CA 1.382 56.269 54.840 0.078 0.000 0.770 263 L CB -0.373 41.677 42.059 -0.015 0.000 0.914 263 L HN 0.581 nan 8.230 nan 0.000 0.439 264 E N -0.346 119.867 120.200 0.022 0.000 2.160 264 E HA -0.182 4.162 4.350 -0.010 0.000 0.195 264 E C 2.092 178.486 176.600 -0.344 0.000 0.991 264 E CA 1.709 57.994 56.400 -0.191 0.000 0.810 264 E CB -0.362 29.097 29.700 -0.402 0.000 0.742 264 E HN 0.534 nan 8.360 nan 0.000 0.466 265 V N 0.806 120.556 119.914 -0.272 0.000 2.922 265 V HA -0.033 4.081 4.120 -0.010 0.000 0.242 265 V C 2.267 178.340 176.094 -0.036 0.000 1.094 265 V CA 0.465 62.650 62.300 -0.193 0.000 1.106 265 V CB -0.183 31.551 31.823 -0.148 0.000 0.799 265 V HN 0.136 nan 8.190 nan 0.000 0.474 266 L N -1.474 119.764 121.223 0.024 0.000 2.395 266 L HA -0.024 4.310 4.340 -0.010 0.000 0.218 266 L C 2.162 179.096 176.870 0.107 0.000 1.130 266 L CA 1.581 56.463 54.840 0.070 0.000 0.826 266 L CB -0.235 41.876 42.059 0.087 0.000 0.941 266 L HN 0.429 nan 8.230 nan 0.000 0.451 267 Y N -0.016 120.246 120.300 -0.064 0.000 2.664 267 Y HA 0.044 4.587 4.550 -0.011 0.000 0.278 267 Y C 1.784 177.675 175.900 -0.016 0.000 1.130 267 Y CA 0.311 58.382 58.100 -0.048 0.000 1.260 267 Y CB 0.359 38.739 38.460 -0.135 0.000 1.369 267 Y HN 0.043 nan 8.280 nan 0.000 0.499 268 D N -0.316 120.054 120.400 -0.051 0.000 2.312 268 D HA -0.071 4.563 4.640 -0.010 0.000 0.211 268 D C 1.266 177.431 176.300 -0.226 0.000 0.964 268 D CA 0.954 54.867 54.000 -0.145 0.000 0.877 268 D CB 0.163 40.904 40.800 -0.097 0.000 0.924 268 D HN 0.338 nan 8.370 nan 0.000 0.515 269 N N -0.401 118.176 118.700 -0.205 0.000 2.672 269 N HA -0.027 4.707 4.740 -0.010 0.000 0.229 269 N C 0.760 176.112 175.510 -0.264 0.000 1.043 269 N CA 0.381 53.295 53.050 -0.226 0.000 0.932 269 N CB 0.315 38.756 38.487 -0.077 0.000 1.500 269 N HN -0.028 nan 8.380 nan 0.000 0.445 270 D N -0.013 120.304 120.400 -0.138 0.000 2.269 270 D HA -0.084 4.550 4.640 -0.010 0.000 0.208 270 D C 1.241 177.281 176.300 -0.434 0.000 0.963 270 D CA 0.750 54.603 54.000 -0.244 0.000 0.864 270 D CB 0.256 41.069 40.800 0.022 0.000 0.936 270 D HN 0.347 nan 8.370 nan 0.000 0.505 271 Y N 1.013 121.010 120.300 -0.505 0.000 2.488 271 Y HA 0.128 4.669 4.550 -0.014 0.000 0.262 271 Y C 2.028 177.571 175.900 -0.596 0.000 1.108 271 Y CA 0.608 58.372 58.100 -0.560 0.000 1.299 271 Y CB -0.097 37.920 38.460 -0.738 0.000 1.231 271 Y HN -0.271 nan 8.280 nan 0.000 0.507 272 E N -0.137 119.594 120.200 -0.782 0.000 2.086 272 E HA -0.295 4.049 4.350 -0.010 0.000 0.200 272 E C 2.166 178.401 176.600 -0.608 0.000 1.012 272 E CA 1.950 57.932 56.400 -0.696 0.000 0.812 272 E CB -0.467 29.006 29.700 -0.378 0.000 0.743 272 E HN 0.481 nan 8.360 nan 0.000 0.453 273 C N 0.430 119.373 119.300 -0.594 0.000 2.450 273 C HA -0.027 4.427 4.460 -0.010 0.000 0.279 273 C C 2.551 177.170 174.990 -0.618 0.000 1.335 273 C CA 0.457 59.123 59.018 -0.588 0.000 1.749 273 C CB -0.481 26.758 27.740 -0.836 0.000 1.963 273 C HN 0.345 nan 8.230 nan 0.000 0.501 274 K N 1.574 121.440 120.400 -0.890 0.000 2.057 274 K HA -0.095 4.219 4.320 -0.010 0.000 0.207 274 K C 1.687 177.954 176.600 -0.555 0.000 1.049 274 K CA 1.587 57.362 56.287 -0.853 0.000 0.931 274 K CB -0.673 31.259 32.500 -0.947 0.000 0.714 274 K HN 0.270 nan 8.250 nan 0.000 0.440 275 V N 0.171 119.706 119.914 -0.632 0.000 2.469 275 V HA -0.226 3.888 4.120 -0.010 0.000 0.251 275 V C 2.182 178.054 176.094 -0.371 0.000 1.064 275 V CA 1.715 63.700 62.300 -0.524 0.000 1.066 275 V CB -0.262 31.155 31.823 -0.676 0.000 0.667 275 V HN 0.187 nan 8.190 nan 0.000 0.461 276 V N 0.383 120.082 119.914 -0.359 0.000 2.379 276 V HA -0.174 3.940 4.120 -0.010 0.000 0.243 276 V C 2.744 178.653 176.094 -0.308 0.000 1.035 276 V CA 2.139 64.268 62.300 -0.285 0.000 1.035 276 V CB -0.897 30.776 31.823 -0.250 0.000 0.673 276 V HN 0.800 nan 8.190 nan 0.000 0.457 277 T N -1.685 112.687 114.554 -0.303 0.000 2.720 277 T HA -0.260 4.084 4.350 -0.010 0.000 0.268 277 T C 1.573 176.116 174.700 -0.262 0.000 1.037 277 T CA 1.870 63.799 62.100 -0.285 0.000 1.144 277 T CB -0.501 68.308 68.868 -0.097 0.000 0.864 277 T HN 0.351 nan 8.240 nan 0.000 0.444 278 D N 1.365 121.622 120.400 -0.238 0.000 2.117 278 D HA -0.040 4.594 4.640 -0.010 0.000 0.197 278 D C 1.954 178.143 176.300 -0.184 0.000 0.987 278 D CA 1.271 55.152 54.000 -0.197 0.000 0.829 278 D CB -0.686 39.993 40.800 -0.201 0.000 0.961 278 D HN 0.525 nan 8.370 nan 0.000 0.460 279 D N 0.032 120.313 120.400 -0.199 0.000 2.117 279 D HA -0.117 4.517 4.640 -0.010 0.000 0.197 279 D C 1.982 178.189 176.300 -0.155 0.000 0.987 279 D CA 0.972 54.879 54.000 -0.155 0.000 0.829 279 D CB -0.085 40.626 40.800 -0.149 0.000 0.961 279 D HN 0.406 nan 8.370 nan 0.000 0.460 280 I N -4.238 116.175 120.570 -0.263 0.000 3.684 280 I HA 0.367 4.531 4.170 -0.010 0.000 0.304 280 I C 1.474 177.335 176.117 -0.427 0.000 1.278 280 I CA 0.627 61.690 61.300 -0.395 0.000 1.272 280 I CB 0.052 37.511 38.000 -0.903 0.000 1.029 280 I HN 0.161 nan 8.210 nan 0.000 0.458 281 G N 1.373 110.006 108.800 -0.278 0.000 2.175 281 G HA2 -0.206 3.748 3.960 -0.010 0.000 0.244 281 G HA3 -0.206 3.748 3.960 -0.010 0.000 0.244 281 G C 0.354 175.159 174.900 -0.159 0.000 0.982 281 G CA 0.005 45.003 45.100 -0.171 0.000 0.641 281 G HN 0.919 nan 8.290 nan 0.000 0.527 282 A N 0.020 122.698 122.820 -0.237 0.000 2.286 282 A HA 0.805 5.119 4.320 -0.010 0.000 0.286 282 A C 0.744 178.299 177.584 -0.047 0.000 1.097 282 A CA 0.642 52.621 52.037 -0.097 0.000 0.821 282 A CB 0.739 19.696 19.000 -0.073 0.000 1.076 282 A HN 0.988 nan 8.150 nan 0.000 0.490 283 S N 0.117 115.822 115.700 0.009 0.000 2.545 283 S HA 0.373 4.837 4.470 -0.010 0.000 0.275 283 S C -0.719 173.813 174.600 -0.114 0.000 1.299 283 S CA 0.013 58.148 58.200 -0.108 0.000 1.048 283 S CB 0.304 63.414 63.200 -0.149 0.000 0.938 283 S HN 0.527 nan 8.310 nan 0.000 0.496 284 Y N 3.152 123.251 120.300 -0.335 0.000 2.323 284 Y HA 0.532 5.078 4.550 -0.007 0.000 0.331 284 Y C -1.389 174.258 175.900 -0.422 0.000 1.092 284 Y CA -0.741 57.245 58.100 -0.190 0.000 1.150 284 Y CB 0.538 38.918 38.460 -0.133 0.000 1.200 284 Y HN 0.582 nan 8.280 nan 0.000 0.472 285 Y N 5.282 125.279 120.300 -0.504 0.000 2.433 285 Y HA 0.564 5.109 4.550 -0.008 0.000 0.337 285 Y C -0.569 175.021 175.900 -0.517 0.000 1.026 285 Y CA -1.242 56.618 58.100 -0.399 0.000 1.037 285 Y CB 1.754 40.064 38.460 -0.250 0.000 1.245 285 Y HN 0.482 nan 8.280 nan 0.000 0.443 286 R N 3.985 124.392 120.500 -0.154 0.000 2.695 286 R HA 0.392 4.726 4.340 -0.010 0.000 0.288 286 R C -3.271 173.096 176.300 0.111 0.000 1.344 286 R CA -1.767 54.306 56.100 -0.045 0.000 1.005 286 R CB 1.447 31.697 30.300 -0.082 0.000 1.233 286 R HN 0.477 nan 8.270 nan 0.000 0.442 287 P HA 0.006 nan 4.420 nan 0.000 0.268 287 P C -0.439 177.009 177.300 0.246 0.000 1.208 287 P CA -0.222 63.009 63.100 0.219 0.000 0.777 287 P CB 0.609 32.500 31.700 0.318 0.000 0.875 288 E N 1.666 121.946 120.200 0.133 0.000 2.481 288 E HA -0.015 4.329 4.350 -0.010 0.000 0.263 288 E C -0.001 176.656 176.600 0.095 0.000 0.992 288 E CA 0.235 56.697 56.400 0.103 0.000 0.938 288 E CB 0.188 29.924 29.700 0.059 0.000 0.933 288 E HN 0.187 nan 8.360 nan 0.000 0.453 289 M N 5.344 125.000 119.600 0.094 0.000 2.157 289 M HA 0.139 4.613 4.480 -0.010 0.000 0.304 289 M C -1.624 174.548 176.300 -0.212 0.000 1.171 289 M CA -2.140 53.184 55.300 0.040 0.000 1.157 289 M CB -0.439 32.198 32.600 0.062 0.000 1.403 289 M HN 0.401 nan 8.290 nan 0.000 0.473 290 P HA -0.066 nan 4.420 nan 0.000 0.216 290 P C 0.295 177.232 177.300 -0.605 0.000 1.153 290 P CA 0.815 63.281 63.100 -1.055 0.000 0.844 290 P CB 0.226 30.660 31.700 -2.110 0.000 0.787 291 N N -1.240 117.211 118.700 -0.414 0.000 1.347 291 N HA -0.272 4.462 4.740 -0.010 0.000 0.141 291 N C 0.692 176.212 175.510 0.016 0.000 0.677 291 N CA 2.152 55.128 53.050 -0.124 0.000 1.016 291 N CB -1.785 36.670 38.487 -0.054 0.000 1.268 291 N HN 0.192 nan 8.380 nan 0.000 0.487 292 A N 1.095 123.939 122.820 0.040 0.000 2.606 292 A HA 0.224 4.538 4.320 -0.010 0.000 0.290 292 A C 0.150 177.765 177.584 0.052 0.000 1.174 292 A CA -0.162 51.927 52.037 0.087 0.000 0.958 292 A CB 0.231 19.272 19.000 0.069 0.000 1.194 292 A HN 0.322 nan 8.150 nan 0.000 0.526 293 K N 0.920 121.335 120.400 0.025 0.000 2.401 293 K HA 0.166 4.480 4.320 -0.010 0.000 0.278 293 K C -1.812 174.797 176.600 0.015 0.000 1.018 293 K CA -1.494 54.803 56.287 0.016 0.000 0.981 293 K CB 0.839 33.345 32.500 0.010 0.000 0.933 293 K HN -0.031 nan 8.250 nan 0.000 0.477 294 P HA -0.263 nan 4.420 nan 0.000 0.218 294 P C 0.928 178.179 177.300 -0.082 0.000 1.154 294 P CA 1.353 64.404 63.100 -0.082 0.000 0.872 294 P CB 0.221 31.892 31.700 -0.047 0.000 0.790 295 E N -2.091 118.121 120.200 0.019 0.000 2.153 295 E HA -0.197 4.147 4.350 -0.010 0.000 0.194 295 E C 1.737 178.384 176.600 0.079 0.000 0.988 295 E CA 0.724 57.171 56.400 0.078 0.000 0.811 295 E CB -0.372 29.454 29.700 0.209 0.000 0.746 295 E HN 0.133 nan 8.360 nan 0.000 0.466 296 F N 1.176 121.015 119.950 -0.185 0.000 2.118 296 F HA -0.114 4.408 4.527 -0.009 0.000 0.293 296 F C 1.982 177.649 175.800 -0.221 0.000 1.102 296 F CA 0.808 58.659 58.000 -0.249 0.000 1.247 296 F CB -0.230 38.547 39.000 -0.371 0.000 1.017 296 F HN -0.009 nan 8.300 nan 0.000 0.475 297 I N 0.677 121.097 120.570 -0.250 0.000 2.264 297 I HA -0.291 3.873 4.170 -0.010 0.000 0.248 297 I C 2.174 178.049 176.117 -0.403 0.000 1.111 297 I CA 1.856 62.922 61.300 -0.391 0.000 1.382 297 I CB -1.500 36.324 38.000 -0.294 0.000 1.060 297 I HN 0.221 nan 8.210 nan 0.000 0.418 298 D N 1.004 121.183 120.400 -0.369 0.000 2.084 298 D HA -0.153 4.481 4.640 -0.010 0.000 0.194 298 D C 2.216 178.438 176.300 -0.131 0.000 0.990 298 D CA 1.862 55.730 54.000 -0.221 0.000 0.826 298 D CB 0.073 40.804 40.800 -0.114 0.000 0.971 298 D HN 0.242 nan 8.370 nan 0.000 0.453 299 A N 0.644 123.379 122.820 -0.142 0.000 1.873 299 A HA -0.184 4.130 4.320 -0.010 0.000 0.218 299 A C 2.573 179.977 177.584 -0.299 0.000 1.193 299 A CA 1.577 53.543 52.037 -0.120 0.000 0.629 299 A CB -1.117 17.886 19.000 0.005 0.000 0.826 299 A HN 0.420 nan 8.150 nan 0.000 0.447 300 L N -1.083 119.800 121.223 -0.566 0.000 2.081 300 L HA -0.278 4.056 4.340 -0.010 0.000 0.212 300 L C 3.136 179.729 176.870 -0.461 0.000 1.080 300 L CA 1.334 55.731 54.840 -0.738 0.000 0.754 300 L CB -0.780 40.733 42.059 -0.911 0.000 0.893 300 L HN 0.533 nan 8.230 nan 0.000 0.433 301 A N -0.369 122.275 122.820 -0.295 0.000 1.851 301 A HA -0.238 4.076 4.320 -0.010 0.000 0.216 301 A C 2.302 179.790 177.584 -0.160 0.000 1.195 301 A CA 2.496 54.425 52.037 -0.179 0.000 0.622 301 A CB -1.076 17.940 19.000 0.027 0.000 0.831 301 A HN 0.371 nan 8.150 nan 0.000 0.444 302 T N -0.250 114.240 114.554 -0.107 0.000 2.737 302 T HA -0.161 4.183 4.350 -0.010 0.000 0.269 302 T C 1.841 176.489 174.700 -0.087 0.000 1.040 302 T CA 1.612 63.671 62.100 -0.067 0.000 1.142 302 T CB -0.510 68.341 68.868 -0.030 0.000 0.861 302 T HN 0.150 nan 8.240 nan 0.000 0.456 303 V N 0.941 120.766 119.914 -0.149 0.000 2.287 303 V HA -0.164 3.950 4.120 -0.010 0.000 0.248 303 V C 2.612 178.630 176.094 -0.127 0.000 1.053 303 V CA 1.481 63.698 62.300 -0.139 0.000 1.027 303 V CB -0.586 31.068 31.823 -0.281 0.000 0.646 303 V HN 0.337 nan 8.190 nan 0.000 0.447 304 V N -0.501 119.298 119.914 -0.191 0.000 2.358 304 V HA -0.223 3.891 4.120 -0.010 0.000 0.246 304 V C 2.231 178.276 176.094 -0.082 0.000 1.047 304 V CA 1.829 64.029 62.300 -0.167 0.000 1.035 304 V CB -0.454 31.191 31.823 -0.297 0.000 0.658 304 V HN 0.432 nan 8.190 nan 0.000 0.452 305 L N -0.589 120.592 121.223 -0.071 0.000 2.056 305 L HA -0.151 4.183 4.340 -0.010 0.000 0.207 305 L C 2.580 179.456 176.870 0.010 0.000 1.078 305 L CA 1.588 56.427 54.840 -0.002 0.000 0.749 305 L CB -0.574 41.485 42.059 -0.000 0.000 0.901 305 L HN 0.249 nan 8.230 nan 0.000 0.433 306 K N -0.002 120.395 120.400 -0.005 0.000 2.147 306 K HA -0.228 4.086 4.320 -0.010 0.000 0.205 306 K C 2.116 178.725 176.600 0.016 0.000 1.049 306 K CA 1.063 57.354 56.287 0.007 0.000 0.936 306 K CB -0.054 32.449 32.500 0.005 0.000 0.722 306 K HN -0.031 nan 8.250 nan 0.000 0.446 307 K N 1.449 121.857 120.400 0.014 0.000 2.147 307 K HA -0.058 4.256 4.320 -0.010 0.000 0.205 307 K C 1.411 178.033 176.600 0.036 0.000 1.049 307 K CA 1.181 57.484 56.287 0.027 0.000 0.936 307 K CB -0.006 32.508 32.500 0.025 0.000 0.722 307 K HN 0.091 nan 8.250 nan 0.000 0.446 308 L N -0.942 120.307 121.223 0.044 0.000 2.611 308 L HA 0.236 4.570 4.340 -0.010 0.000 0.229 308 L C 0.999 177.894 176.870 0.042 0.000 1.137 308 L CA 0.330 55.204 54.840 0.056 0.000 0.901 308 L CB -0.238 41.877 42.059 0.094 0.000 1.098 308 L HN 0.482 nan 8.230 nan 0.000 0.456 309 G N 0.389 109.208 108.800 0.032 0.000 2.162 309 G HA2 -0.245 3.709 3.960 -0.010 0.000 0.260 309 G HA3 -0.245 3.709 3.960 -0.010 0.000 0.260 309 G C 0.503 175.417 174.900 0.023 0.000 0.976 309 G CA 0.023 45.138 45.100 0.024 0.000 0.655 309 G HN 0.281 nan 8.290 nan 0.000 0.533 310 R N 0.000 120.518 120.500 0.030 0.000 2.786 310 R HA 0.000 4.334 4.340 -0.010 0.000 0.208 310 R CA 0.000 56.117 56.100 0.028 0.000 0.921 310 R CB 0.000 30.328 30.300 0.046 0.000 0.687 310 R HN 0.000 nan 8.270 nan 0.000 0.535