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 3c08_1_L DATA FIRST_RESID 4 DATA SEQUENCE MTQSPSSLSA SVGDRVTITc SAXXSVTYMY WYQQKPGKAP KLLIYDTSNL DATA SEQUENCE ASGVPSRFSG SGSGTDYTFT ISSLQPEDIA TYYcQQWSSH IFTFGQGTKV DATA SEQUENCE EIKRTVAAPS VFIFPPSDEQ LKSGTASVVc LLNNFYPREA KVQWKVDNAL DATA SEQUENCE QSGNSQESVT EQDSKDSTYS LSSTLTLSKA DYEKHKVYAc EVTHQGLSSP DATA SEQUENCE VTKSFNRG 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.342 176.300 0.070 0.000 1.140 4 M CA 0.000 55.335 55.300 0.058 0.000 0.988 4 M CB 0.000 32.629 32.600 0.049 0.000 1.302 5 T N 1.868 116.472 114.554 0.084 0.000 2.933 5 T HA 0.607 4.953 4.350 -0.006 0.000 0.305 5 T C -1.750 173.021 174.700 0.118 0.000 1.092 5 T CA -0.425 61.731 62.100 0.093 0.000 1.008 5 T CB 2.542 71.460 68.868 0.083 0.000 1.102 5 T HN 0.778 nan 8.240 nan 0.000 0.469 6 Q N 2.289 122.166 119.800 0.127 0.000 2.330 6 Q HA 0.683 5.020 4.340 -0.006 0.000 0.269 6 Q C -1.204 174.888 176.000 0.154 0.000 1.022 6 Q CA -0.561 55.340 55.803 0.165 0.000 0.796 6 Q CB 1.354 30.196 28.738 0.172 0.000 1.271 6 Q HN 1.042 nan 8.270 nan 0.000 0.450 7 S N 4.333 120.135 115.700 0.170 0.000 2.549 7 S HA 0.762 5.228 4.470 -0.006 0.000 0.280 7 S C -2.765 171.918 174.600 0.138 0.000 1.109 7 S CA -1.555 56.725 58.200 0.134 0.000 0.905 7 S CB 1.605 64.869 63.200 0.107 0.000 1.081 7 S HN 0.444 nan 8.310 nan 0.000 0.477 8 P HA 0.230 nan 4.420 nan 0.000 0.274 8 P C 0.815 178.175 177.300 0.100 0.000 1.256 8 P CA -0.103 63.053 63.100 0.094 0.000 0.795 8 P CB 1.154 32.899 31.700 0.076 0.000 1.038 9 S N -0.800 114.950 115.700 0.084 0.000 2.458 9 S HA 0.046 4.513 4.470 -0.006 0.000 0.223 9 S C 0.624 175.268 174.600 0.073 0.000 1.019 9 S CA 0.523 58.769 58.200 0.076 0.000 0.937 9 S CB -0.576 62.663 63.200 0.066 0.000 0.788 9 S HN 0.629 nan 8.310 nan 0.000 0.511 10 S N 0.853 116.599 115.700 0.076 0.000 2.536 10 S HA 0.739 5.205 4.470 -0.006 0.000 0.271 10 S C -1.172 173.479 174.600 0.085 0.000 1.134 10 S CA -0.992 57.259 58.200 0.085 0.000 0.897 10 S CB 1.614 64.861 63.200 0.078 0.000 1.094 10 S HN 0.884 nan 8.310 nan 0.000 0.473 11 L N -1.114 120.167 121.223 0.097 0.000 2.434 11 L HA 0.981 5.317 4.340 -0.006 0.000 0.260 11 L C -0.644 176.286 176.870 0.099 0.000 0.983 11 L CA -0.632 54.260 54.840 0.085 0.000 0.820 11 L CB 1.906 44.007 42.059 0.070 0.000 1.361 11 L HN 0.688 nan 8.230 nan 0.000 0.410 12 S N 1.177 116.931 115.700 0.090 0.000 2.502 12 S HA 0.974 5.440 4.470 -0.006 0.000 0.304 12 S C -0.707 173.935 174.600 0.070 0.000 1.097 12 S CA 0.278 58.542 58.200 0.107 0.000 1.045 12 S CB 1.151 64.435 63.200 0.140 0.000 1.019 12 S HN 1.375 nan 8.310 nan 0.000 0.481 13 A N 3.157 126.007 122.820 0.051 0.000 2.587 13 A HA 0.798 5.114 4.320 -0.006 0.000 0.293 13 A C -0.351 177.229 177.584 -0.005 0.000 1.087 13 A CA -0.718 51.329 52.037 0.017 0.000 0.692 13 A CB 1.367 20.363 19.000 -0.006 0.000 1.291 13 A HN 0.702 nan 8.150 nan 0.000 0.407 14 S N 0.019 115.707 115.700 -0.020 0.000 2.600 14 S HA 0.417 4.883 4.470 -0.006 0.000 0.265 14 S C 0.681 175.252 174.600 -0.049 0.000 1.325 14 S CA -0.031 58.146 58.200 -0.039 0.000 1.002 14 S CB 0.968 64.147 63.200 -0.035 0.000 0.921 14 S HN 1.734 nan 8.310 nan 0.000 0.554 15 V N 0.490 120.370 119.914 -0.056 0.000 2.644 15 V HA 0.476 4.592 4.120 -0.006 0.000 0.305 15 V C 1.278 177.337 176.094 -0.058 0.000 1.053 15 V CA 0.373 62.639 62.300 -0.057 0.000 1.186 15 V CB -0.672 31.118 31.823 -0.054 0.000 0.895 15 V HN 1.348 nan 8.190 nan 0.000 0.490 16 G N 2.772 111.530 108.800 -0.069 0.000 2.195 16 G HA2 -0.219 3.737 3.960 -0.006 0.000 0.246 16 G HA3 -0.219 3.737 3.960 -0.006 0.000 0.246 16 G C -0.094 174.758 174.900 -0.080 0.000 0.984 16 G CA 0.219 45.275 45.100 -0.074 0.000 0.633 16 G HN 0.930 nan 8.290 nan 0.000 0.525 17 D N 1.101 121.455 120.400 -0.077 0.000 2.399 17 D HA 0.574 5.210 4.640 -0.006 0.000 0.241 17 D C 1.087 177.322 176.300 -0.109 0.000 1.133 17 D CA 0.834 54.787 54.000 -0.078 0.000 0.890 17 D CB 0.480 41.244 40.800 -0.060 0.000 1.201 17 D HN 0.810 nan 8.370 nan 0.000 0.432 18 R N 0.935 121.370 120.500 -0.109 0.000 2.390 18 R HA 0.554 4.890 4.340 -0.006 0.000 0.291 18 R C -0.512 175.708 176.300 -0.133 0.000 1.070 18 R CA -0.530 55.486 56.100 -0.140 0.000 1.014 18 R CB 0.525 30.748 30.300 -0.129 0.000 1.007 18 R HN 0.343 nan 8.270 nan 0.000 0.466 19 V N 1.866 121.673 119.914 -0.178 0.000 2.789 19 V HA 0.712 4.828 4.120 -0.006 0.000 0.311 19 V C -0.365 175.612 176.094 -0.194 0.000 1.073 19 V CA -0.470 61.738 62.300 -0.154 0.000 0.921 19 V CB 2.833 34.567 31.823 -0.149 0.000 1.009 19 V HN 1.013 nan 8.190 nan 0.000 0.426 20 T N 5.769 120.248 114.554 -0.126 0.000 2.928 20 T HA 0.660 5.007 4.350 -0.006 0.000 0.296 20 T C -0.798 173.880 174.700 -0.037 0.000 1.000 20 T CA -0.172 61.856 62.100 -0.120 0.000 0.989 20 T CB 1.174 69.987 68.868 -0.092 0.000 1.005 20 T HN 0.371 nan 8.240 nan 0.000 0.442 21 I N 3.060 123.619 120.570 -0.018 0.000 2.474 21 I HA 0.544 4.710 4.170 -0.006 0.000 0.294 21 I C 0.515 176.729 176.117 0.163 0.000 1.005 21 I CA -0.713 60.644 61.300 0.096 0.000 1.113 21 I CB 2.288 40.390 38.000 0.170 0.000 1.289 21 I HN 0.651 nan 8.210 nan 0.000 0.436 22 T N 1.398 116.101 114.554 0.248 0.000 2.912 22 T HA 0.587 4.933 4.350 -0.006 0.000 0.288 22 T C -0.853 174.086 174.700 0.397 0.000 1.030 22 T CA -0.804 61.484 62.100 0.313 0.000 1.020 22 T CB 1.759 70.742 68.868 0.191 0.000 1.056 22 T HN 0.701 nan 8.240 nan 0.000 0.480 23 c N 2.366 121.222 118.600 0.427 0.000 2.571 23 c HA 0.784 5.350 4.570 -0.006 0.000 0.343 23 c C 0.453 174.702 174.090 0.265 0.000 1.082 23 c CA -0.029 56.487 56.329 0.312 0.000 1.339 23 c CB -0.549 42.095 42.510 0.223 0.000 1.893 23 c HN 1.324 nan 8.230 nan 0.000 0.445 24 S N 4.339 120.153 115.700 0.190 0.000 2.513 24 S HA 0.748 5.215 4.470 -0.006 0.000 0.276 24 S C 0.646 175.334 174.600 0.147 0.000 1.254 24 S CA 0.664 58.965 58.200 0.169 0.000 1.053 24 S CB 0.571 63.843 63.200 0.120 0.000 0.958 24 S HN 2.754 nan 8.310 nan 0.000 0.491 29 V N 1.269 121.181 119.914 -0.003 0.000 2.686 29 V HA 0.693 4.810 4.120 -0.006 0.000 0.295 29 V C 1.179 177.258 176.094 -0.026 0.000 1.057 29 V CA 0.663 62.944 62.300 -0.032 0.000 1.012 29 V CB 1.548 33.354 31.823 -0.028 0.000 1.006 29 V HN 0.502 nan 8.190 nan 0.000 0.477 30 T N 4.864 119.377 114.554 -0.069 0.000 3.004 30 T HA 0.269 4.616 4.350 -0.006 0.000 0.243 30 T C -0.624 173.926 174.700 -0.250 0.000 1.020 30 T CA 0.926 62.947 62.100 -0.132 0.000 1.145 30 T CB 0.047 68.864 68.868 -0.086 0.000 0.876 30 T HN 0.578 nan 8.240 nan 0.000 0.449 31 Y N -0.270 120.142 120.300 0.187 0.000 2.524 31 Y HA 0.684 5.231 4.550 -0.007 0.000 0.347 31 Y C -0.514 175.293 175.900 -0.154 0.000 1.005 31 Y CA -1.699 56.428 58.100 0.045 0.000 1.025 31 Y CB 1.647 40.162 38.460 0.092 0.000 1.275 31 Y HN -0.026 nan 8.280 nan 0.000 0.460 32 M N 2.577 122.045 119.600 -0.219 0.000 2.336 32 M HA 0.512 4.988 4.480 -0.006 0.000 0.342 32 M C -1.966 174.121 176.300 -0.356 0.000 1.128 32 M CA -0.754 54.343 55.300 -0.339 0.000 1.016 32 M CB 0.738 32.999 32.600 -0.564 0.000 1.665 32 M HN 0.525 nan 8.290 nan 0.000 0.445 33 Y N 2.118 122.282 120.300 -0.227 0.000 2.468 33 Y HA 0.625 5.171 4.550 -0.005 0.000 0.342 33 Y C -1.303 174.345 175.900 -0.421 0.000 1.021 33 Y CA -0.249 57.744 58.100 -0.179 0.000 1.079 33 Y CB 1.547 39.937 38.460 -0.117 0.000 1.226 33 Y HN 0.661 nan 8.280 nan 0.000 0.460 34 W N 1.932 123.207 121.300 -0.041 0.000 2.739 34 W HA 0.576 5.233 4.660 -0.006 0.000 0.331 34 W C -1.583 174.813 176.519 -0.205 0.000 1.049 34 W CA -0.878 56.411 57.345 -0.094 0.000 1.234 34 W CB 1.048 30.348 29.460 -0.266 0.000 1.404 34 W HN 0.344 nan 8.180 nan 0.000 0.477 35 Y N 1.286 121.752 120.300 0.278 0.000 2.468 35 Y HA 0.401 4.950 4.550 -0.002 0.000 0.342 35 Y C 0.098 176.112 175.900 0.190 0.000 1.021 35 Y CA -1.218 57.017 58.100 0.224 0.000 1.079 35 Y CB 2.102 40.704 38.460 0.237 0.000 1.226 35 Y HN 0.278 nan 8.280 nan 0.000 0.460 36 Q N 2.559 122.488 119.800 0.215 0.000 2.322 36 Q HA 0.319 4.655 4.340 -0.006 0.000 0.265 36 Q C -1.412 174.582 176.000 -0.009 0.000 0.985 36 Q CA -0.828 54.926 55.803 -0.081 0.000 0.849 36 Q CB 1.521 30.199 28.738 -0.099 0.000 1.274 36 Q HN 0.743 nan 8.270 nan 0.000 0.449 37 Q N 2.369 122.131 119.800 -0.065 0.000 2.401 37 Q HA 0.393 4.729 4.340 -0.006 0.000 0.260 37 Q C -1.156 174.812 176.000 -0.054 0.000 1.034 37 Q CA -0.287 55.519 55.803 0.005 0.000 0.737 37 Q CB 1.081 29.900 28.738 0.134 0.000 1.227 37 Q HN 0.612 nan 8.270 nan 0.000 0.488 38 K N 3.056 123.429 120.400 -0.045 0.000 2.126 38 K HA 0.489 4.806 4.320 -0.006 0.000 0.257 38 K C -2.715 173.882 176.600 -0.005 0.000 1.007 38 K CA -1.347 54.924 56.287 -0.027 0.000 0.928 38 K CB -0.376 32.117 32.500 -0.012 0.000 1.013 38 K HN 0.428 nan 8.250 nan 0.000 0.473 39 P HA 0.128 nan 4.420 nan 0.000 0.269 39 P C 0.341 177.645 177.300 0.006 0.000 1.215 39 P CA 0.019 63.126 63.100 0.011 0.000 0.780 39 P CB 0.641 32.350 31.700 0.015 0.000 0.898 40 G N 2.623 111.427 108.800 0.007 0.000 2.563 40 G HA2 0.068 4.024 3.960 -0.006 0.000 0.295 40 G HA3 0.068 4.024 3.960 -0.006 0.000 0.295 40 G C -0.112 174.784 174.900 -0.006 0.000 0.874 40 G CA -0.115 44.985 45.100 0.001 0.000 1.642 40 G HN 0.355 nan 8.290 nan 0.000 0.483 41 K N 0.899 121.295 120.400 -0.008 0.000 2.313 41 K HA 0.724 5.041 4.320 -0.006 0.000 0.235 41 K C 0.360 176.945 176.600 -0.025 0.000 1.035 41 K CA -0.825 55.454 56.287 -0.014 0.000 0.868 41 K CB 1.740 34.236 32.500 -0.008 0.000 1.232 41 K HN 0.403 nan 8.250 nan 0.000 0.459 42 A N 1.556 124.357 122.820 -0.032 0.000 2.366 42 A HA 0.363 4.679 4.320 -0.006 0.000 0.249 42 A C -2.242 175.323 177.584 -0.032 0.000 1.084 42 A CA -1.007 50.999 52.037 -0.051 0.000 0.794 42 A CB -0.584 18.384 19.000 -0.053 0.000 1.034 42 A HN 0.379 nan 8.150 nan 0.000 0.491 43 P HA 0.249 nan 4.420 nan 0.000 0.271 43 P C -0.646 176.716 177.300 0.104 0.000 1.233 43 P CA -0.081 63.031 63.100 0.020 0.000 0.789 43 P CB 0.396 32.041 31.700 -0.092 0.000 0.951 44 K N 1.462 121.981 120.400 0.198 0.000 2.535 44 K HA 0.359 4.675 4.320 -0.006 0.000 0.250 44 K C -1.413 175.292 176.600 0.175 0.000 0.948 44 K CA -0.921 55.459 56.287 0.156 0.000 0.796 44 K CB 1.126 33.663 32.500 0.062 0.000 1.216 44 K HN 0.246 nan 8.250 nan 0.000 0.432 45 L N 6.164 127.433 121.223 0.076 0.000 2.418 45 L HA 0.144 4.480 4.340 -0.006 0.000 0.274 45 L C 0.209 177.039 176.870 -0.068 0.000 1.135 45 L CA 0.455 55.179 54.840 -0.194 0.000 0.870 45 L CB 0.364 42.305 42.059 -0.197 0.000 1.154 45 L HN 0.838 nan 8.230 nan 0.000 0.462 46 L N 5.268 126.464 121.223 -0.045 0.000 2.362 46 L HA 0.261 4.598 4.340 -0.006 0.000 0.204 46 L C 0.116 177.052 176.870 0.110 0.000 1.060 46 L CA 0.121 54.964 54.840 0.006 0.000 0.827 46 L CB 0.082 42.131 42.059 -0.015 0.000 1.027 46 L HN 0.448 nan 8.230 nan 0.000 0.474 47 I N 0.042 120.719 120.570 0.179 0.000 2.465 47 I HA 0.293 4.459 4.170 -0.006 0.000 0.291 47 I C -0.900 175.316 176.117 0.165 0.000 1.014 47 I CA -0.591 60.831 61.300 0.204 0.000 1.093 47 I CB 1.622 39.839 38.000 0.362 0.000 1.267 47 I HN 0.020 nan 8.210 nan 0.000 0.431 48 Y N 2.131 122.410 120.300 -0.036 0.000 2.605 48 Y HA 0.510 5.056 4.550 -0.006 0.000 0.343 48 Y C -0.097 175.564 175.900 -0.400 0.000 1.036 48 Y CA -1.387 56.581 58.100 -0.219 0.000 1.065 48 Y CB 0.651 39.109 38.460 -0.003 0.000 1.288 48 Y HN 0.542 nan 8.280 nan 0.000 0.481 49 D N 1.589 121.556 120.400 -0.721 0.000 2.730 49 D HA -0.213 4.423 4.640 -0.006 0.000 0.227 49 D C 0.653 176.796 176.300 -0.262 0.000 1.196 49 D CA 1.858 55.400 54.000 -0.763 0.000 0.620 49 D CB -1.399 38.957 40.800 -0.740 0.000 1.012 49 D HN 0.961 nan 8.370 nan 0.000 0.411 50 T N -3.318 111.120 114.554 -0.194 0.000 12.845 50 T HA -0.281 4.065 4.350 -0.006 0.000 0.408 50 T C 1.148 175.927 174.700 0.131 0.000 1.522 50 T CA 2.170 64.343 62.100 0.123 0.000 2.486 50 T CB -1.399 67.649 68.868 0.299 0.000 2.712 50 T HN 0.569 nan 8.240 nan 0.000 0.626 51 S N -0.241 115.444 115.700 -0.024 0.000 2.728 51 S HA 0.332 4.799 4.470 -0.006 0.000 0.257 51 S C -0.056 174.461 174.600 -0.139 0.000 1.060 51 S CA -0.458 57.728 58.200 -0.024 0.000 1.126 51 S CB 0.478 63.680 63.200 0.004 0.000 1.099 51 S HN 0.440 nan 8.310 nan 0.000 0.617 52 N N 2.519 121.003 118.700 -0.359 0.000 2.426 52 N HA 0.435 5.172 4.740 -0.006 0.000 0.275 52 N C -0.785 174.478 175.510 -0.410 0.000 1.019 52 N CA -0.297 52.426 53.050 -0.545 0.000 0.941 52 N CB 1.138 38.951 38.487 -1.123 0.000 1.123 52 N HN 0.363 nan 8.380 nan 0.000 0.486 53 L N 1.671 122.821 121.223 -0.122 0.000 2.410 53 L HA 0.261 4.598 4.340 -0.006 0.000 0.273 53 L C 1.156 178.144 176.870 0.196 0.000 1.152 53 L CA -0.472 54.395 54.840 0.044 0.000 0.855 53 L CB 0.379 42.474 42.059 0.061 0.000 1.129 53 L HN 0.458 nan 8.230 nan 0.000 0.463 54 A N 3.091 126.052 122.820 0.235 0.000 2.346 54 A HA 0.172 4.488 4.320 -0.006 0.000 0.252 54 A C 0.554 178.206 177.584 0.113 0.000 1.089 54 A CA -0.226 51.948 52.037 0.228 0.000 0.797 54 A CB 0.477 19.552 19.000 0.125 0.000 1.047 54 A HN 0.700 nan 8.150 nan 0.000 0.494 55 S N -0.204 115.534 115.700 0.064 0.000 2.626 55 S HA 0.344 4.810 4.470 -0.006 0.000 0.303 55 S C 1.449 176.067 174.600 0.030 0.000 1.256 55 S CA 1.294 59.517 58.200 0.038 0.000 1.069 55 S CB -0.609 62.595 63.200 0.007 0.000 0.807 55 S HN 2.473 nan 8.310 nan 0.000 0.500 56 G N 3.005 111.826 108.800 0.035 0.000 2.155 56 G HA2 -0.223 3.734 3.960 -0.006 0.000 0.257 56 G HA3 -0.223 3.734 3.960 -0.006 0.000 0.257 56 G C 0.082 175.005 174.900 0.037 0.000 0.983 56 G CA 0.170 45.290 45.100 0.033 0.000 0.676 56 G HN 0.969 nan 8.290 nan 0.000 0.528 57 V N 1.895 121.832 119.914 0.039 0.000 2.461 57 V HA 0.394 4.510 4.120 -0.006 0.000 0.275 57 V C -1.041 175.124 176.094 0.117 0.000 1.047 57 V CA -1.389 60.929 62.300 0.030 0.000 0.955 57 V CB 1.234 33.039 31.823 -0.029 0.000 0.988 57 V HN 0.164 nan 8.190 nan 0.000 0.471 58 P HA 0.074 nan 4.420 nan 0.000 0.267 58 P C 0.755 178.198 177.300 0.238 0.000 1.201 58 P CA 0.158 63.399 63.100 0.235 0.000 0.775 58 P CB 0.437 32.326 31.700 0.315 0.000 0.854 59 S N 1.321 117.089 115.700 0.114 0.000 2.507 59 S HA -0.130 4.337 4.470 -0.006 0.000 0.235 59 S C 1.514 176.118 174.600 0.006 0.000 0.988 59 S CA 0.724 58.959 58.200 0.060 0.000 0.944 59 S CB -0.532 62.680 63.200 0.020 0.000 0.762 59 S HN 0.579 nan 8.310 nan 0.000 0.526 60 R N 0.460 120.935 120.500 -0.041 0.000 2.235 60 R HA 0.082 4.419 4.340 -0.006 0.000 0.213 60 R C -0.298 175.776 176.300 -0.377 0.000 1.059 60 R CA 0.507 56.471 56.100 -0.226 0.000 0.997 60 R CB -0.459 29.651 30.300 -0.316 0.000 0.884 60 R HN 0.243 nan 8.270 nan 0.000 0.462 61 F N 1.805 121.667 119.950 -0.146 0.000 2.384 61 F HA 0.334 4.858 4.527 -0.006 0.000 0.338 61 F C 0.643 176.303 175.800 -0.233 0.000 1.103 61 F CA -0.255 57.596 58.000 -0.248 0.000 1.157 61 F CB 1.573 40.517 39.000 -0.093 0.000 1.167 61 F HN 0.114 nan 8.300 nan 0.000 0.529 62 S N 0.897 116.478 115.700 -0.199 0.000 2.638 62 S HA 0.950 5.416 4.470 -0.006 0.000 0.274 62 S C -0.788 173.699 174.600 -0.188 0.000 1.157 62 S CA -0.733 57.383 58.200 -0.140 0.000 0.826 62 S CB 1.786 64.905 63.200 -0.136 0.000 1.139 62 S HN 1.008 nan 8.310 nan 0.000 0.474 63 G N -0.055 108.710 108.800 -0.058 0.000 2.667 63 G HA2 0.746 4.702 3.960 -0.006 0.000 0.298 63 G HA3 0.746 4.702 3.960 -0.006 0.000 0.298 63 G C -0.884 174.057 174.900 0.069 0.000 1.377 63 G CA -0.221 44.891 45.100 0.020 0.000 0.964 63 G HN 1.711 nan 8.290 nan 0.000 0.493 64 S N -0.737 115.044 115.700 0.135 0.000 2.643 64 S HA 0.975 5.442 4.470 -0.006 0.000 0.270 64 S C -0.221 174.481 174.600 0.171 0.000 1.166 64 S CA -0.036 58.234 58.200 0.117 0.000 0.815 64 S CB 1.792 65.007 63.200 0.025 0.000 1.139 64 S HN 2.527 nan 8.310 nan 0.000 0.472 65 G N -0.115 108.693 108.800 0.013 0.000 2.321 65 G HA2 0.564 4.521 3.960 -0.006 0.000 0.298 65 G HA3 0.564 4.521 3.960 -0.006 0.000 0.298 65 G C -1.236 173.401 174.900 -0.437 0.000 1.385 65 G CA -0.054 44.830 45.100 -0.361 0.000 0.856 65 G HN 2.078 nan 8.290 nan 0.000 0.584 66 S N -1.126 114.149 115.700 -0.709 0.000 2.560 66 S HA 0.774 5.240 4.470 -0.006 0.000 0.283 66 S C 0.944 175.361 174.600 -0.304 0.000 1.141 66 S CA 0.483 58.475 58.200 -0.346 0.000 0.902 66 S CB 1.266 64.363 63.200 -0.171 0.000 1.104 66 S HN 2.836 nan 8.310 nan 0.000 0.454 67 G N 2.576 111.322 108.800 -0.090 0.000 2.952 67 G HA2 -0.403 3.553 3.960 -0.006 0.000 0.346 67 G HA3 -0.403 3.553 3.960 -0.006 0.000 0.346 67 G C 0.945 175.904 174.900 0.099 0.000 1.191 67 G CA 1.442 46.545 45.100 0.005 0.000 0.961 67 G HN 1.363 nan 8.290 nan 0.000 0.588 68 T N 1.192 115.766 114.554 0.033 0.000 3.000 68 T HA 0.470 4.817 4.350 -0.006 0.000 0.248 68 T C 0.867 175.662 174.700 0.157 0.000 1.034 68 T CA 1.600 63.779 62.100 0.131 0.000 1.060 68 T CB -0.069 68.842 68.868 0.072 0.000 0.983 68 T HN 1.134 nan 8.240 nan 0.000 0.482 69 D N 0.440 120.812 120.400 -0.046 0.000 2.303 69 D HA 0.608 5.244 4.640 -0.006 0.000 0.236 69 D C -1.229 174.946 176.300 -0.207 0.000 1.068 69 D CA -0.454 53.538 54.000 -0.014 0.000 0.830 69 D CB 0.560 41.348 40.800 -0.021 0.000 1.109 69 D HN 0.283 nan 8.370 nan 0.000 0.496 70 Y N 0.217 120.628 120.300 0.185 0.000 2.499 70 Y HA 0.648 5.195 4.550 -0.005 0.000 0.347 70 Y C 0.459 176.576 175.900 0.361 0.000 0.987 70 Y CA -0.785 57.482 58.100 0.279 0.000 1.044 70 Y CB 3.069 41.731 38.460 0.337 0.000 1.245 70 Y HN 0.450 nan 8.280 nan 0.000 0.461 71 T N 3.068 117.881 114.554 0.432 0.000 2.893 71 T HA 0.507 4.854 4.350 -0.006 0.000 0.291 71 T C -1.890 172.797 174.700 -0.022 0.000 1.028 71 T CA -0.668 61.548 62.100 0.193 0.000 0.995 71 T CB 1.315 70.216 68.868 0.055 0.000 1.051 71 T HN 0.386 nan 8.240 nan 0.000 0.470 72 F N 2.017 121.612 119.950 -0.593 0.000 2.518 72 F HA 0.632 5.156 4.527 -0.004 0.000 0.323 72 F C -0.746 174.748 175.800 -0.510 0.000 1.129 72 F CA -0.299 57.138 58.000 -0.939 0.000 0.920 72 F CB 1.690 39.465 39.000 -2.042 0.000 1.160 72 F HN 0.478 nan 8.300 nan 0.000 0.440 73 T N 7.433 121.406 114.554 -0.969 0.000 2.848 73 T HA 0.579 4.925 4.350 -0.006 0.000 0.285 73 T C -0.514 173.656 174.700 -0.883 0.000 0.995 73 T CA -0.455 61.213 62.100 -0.719 0.000 0.970 73 T CB 1.375 70.001 68.868 -0.403 0.000 0.976 73 T HN 0.429 nan 8.240 nan 0.000 0.441 74 I N 2.785 122.921 120.570 -0.724 0.000 2.354 74 I HA 0.237 4.404 4.170 -0.006 0.000 0.286 74 I C 1.424 177.267 176.117 -0.455 0.000 1.007 74 I CA -0.627 60.255 61.300 -0.696 0.000 1.167 74 I CB 1.637 39.234 38.000 -0.671 0.000 1.320 74 I HN 0.753 nan 8.210 nan 0.000 0.458 75 S N 2.533 117.991 115.700 -0.404 0.000 2.496 75 S HA 0.014 4.480 4.470 -0.006 0.000 0.224 75 S C 0.849 175.318 174.600 -0.219 0.000 0.996 75 S CA 0.084 58.124 58.200 -0.267 0.000 0.927 75 S CB 0.156 63.226 63.200 -0.218 0.000 0.774 75 S HN 0.580 nan 8.310 nan 0.000 0.524 76 S N 0.731 116.280 115.700 -0.251 0.000 2.423 76 S HA 0.416 4.882 4.470 -0.006 0.000 0.213 76 S C -0.920 173.559 174.600 -0.201 0.000 1.131 76 S CA -0.781 57.307 58.200 -0.186 0.000 1.155 76 S CB 0.228 63.340 63.200 -0.146 0.000 1.202 76 S HN 0.440 nan 8.310 nan 0.000 0.441 77 L N 4.852 125.970 121.223 -0.176 0.000 2.559 77 L HA 0.349 4.685 4.340 -0.006 0.000 0.274 77 L C -0.067 176.749 176.870 -0.090 0.000 1.205 77 L CA 1.197 55.951 54.840 -0.144 0.000 0.907 77 L CB 0.432 42.431 42.059 -0.099 0.000 1.153 77 L HN 0.572 nan 8.230 nan 0.000 0.490 78 Q N 6.012 125.774 119.800 -0.063 0.000 2.297 78 Q HA 0.398 4.735 4.340 -0.006 0.000 0.268 78 Q C -1.869 174.137 176.000 0.011 0.000 1.045 78 Q CA -2.014 53.775 55.803 -0.023 0.000 0.861 78 Q CB 1.107 29.841 28.738 -0.008 0.000 1.344 78 Q HN 0.380 nan 8.270 nan 0.000 0.452 79 P HA -0.166 nan 4.420 nan 0.000 0.216 79 P C 1.047 178.369 177.300 0.035 0.000 1.150 79 P CA 2.300 65.402 63.100 0.003 0.000 0.837 79 P CB 0.259 31.947 31.700 -0.019 0.000 0.786 80 E N 0.162 120.395 120.200 0.055 0.000 2.333 80 E HA -0.213 4.134 4.350 -0.006 0.000 0.198 80 E C 1.362 178.051 176.600 0.150 0.000 1.007 80 E CA 1.431 57.883 56.400 0.086 0.000 0.845 80 E CB -1.497 28.258 29.700 0.092 0.000 0.766 80 E HN 0.362 nan 8.360 nan 0.000 0.507 81 D N -0.629 119.882 120.400 0.185 0.000 2.349 81 D HA 0.113 4.750 4.640 -0.006 0.000 0.215 81 D C 0.514 177.004 176.300 0.317 0.000 1.016 81 D CA -0.206 53.991 54.000 0.328 0.000 0.870 81 D CB -0.137 40.846 40.800 0.305 0.000 0.917 81 D HN 0.483 nan 8.370 nan 0.000 0.524 82 I N 1.565 122.239 120.570 0.173 0.000 2.845 82 I HA 0.043 4.210 4.170 -0.006 0.000 0.290 82 I C 0.660 176.834 176.117 0.095 0.000 1.202 82 I CA 0.413 61.791 61.300 0.130 0.000 1.406 82 I CB -0.008 38.019 38.000 0.046 0.000 1.383 82 I HN -0.039 nan 8.210 nan 0.000 0.549 83 A N 4.499 127.374 122.820 0.091 0.000 2.456 83 A HA 0.604 4.920 4.320 -0.006 0.000 0.294 83 A C -0.697 176.836 177.584 -0.085 0.000 1.057 83 A CA -0.701 51.286 52.037 -0.083 0.000 0.623 83 A CB 0.860 19.660 19.000 -0.333 0.000 1.338 83 A HN 0.411 nan 8.150 nan 0.000 0.464 84 T N 1.093 115.546 114.554 -0.168 0.000 2.795 84 T HA 0.629 4.975 4.350 -0.006 0.000 0.282 84 T C -1.261 173.234 174.700 -0.342 0.000 0.980 84 T CA 0.353 62.352 62.100 -0.168 0.000 1.012 84 T CB 0.240 69.022 68.868 -0.143 0.000 0.936 84 T HN 0.353 nan 8.240 nan 0.000 0.457 85 Y N 1.466 121.682 120.300 -0.141 0.000 2.409 85 Y HA 0.555 5.103 4.550 -0.005 0.000 0.339 85 Y C -0.576 175.218 175.900 -0.175 0.000 1.033 85 Y CA -1.018 57.058 58.100 -0.039 0.000 1.094 85 Y CB 1.352 39.828 38.460 0.025 0.000 1.210 85 Y HN 0.583 nan 8.280 nan 0.000 0.456 86 Y N 1.409 121.917 120.300 0.347 0.000 2.361 86 Y HA 0.451 4.997 4.550 -0.007 0.000 0.337 86 Y C 0.005 175.992 175.900 0.144 0.000 0.965 86 Y CA -1.456 56.805 58.100 0.268 0.000 1.091 86 Y CB 1.241 39.861 38.460 0.268 0.000 1.182 86 Y HN 0.771 nan 8.280 nan 0.000 0.450 87 c N 1.931 120.488 118.600 -0.072 0.000 2.604 87 c HA 0.640 5.207 4.570 -0.006 0.000 0.396 87 c C -0.212 173.745 174.090 -0.222 0.000 1.282 87 c CA -0.537 55.384 56.329 -0.680 0.000 2.292 87 c CB 0.875 42.678 42.510 -1.178 0.000 2.633 87 c HN 0.904 nan 8.230 nan 0.000 0.620 88 Q N 2.014 121.637 119.800 -0.295 0.000 2.309 88 Q HA 0.291 4.628 4.340 -0.006 0.000 0.254 88 Q C -0.963 175.000 176.000 -0.062 0.000 0.938 88 Q CA -0.014 55.631 55.803 -0.263 0.000 0.789 88 Q CB 1.534 29.971 28.738 -0.503 0.000 1.313 88 Q HN 0.987 nan 8.270 nan 0.000 0.438 89 Q N 2.480 122.242 119.800 -0.064 0.000 2.293 89 Q HA 0.365 4.701 4.340 -0.006 0.000 0.251 89 Q C -1.154 174.964 176.000 0.196 0.000 0.930 89 Q CA -0.471 55.348 55.803 0.027 0.000 0.893 89 Q CB 1.206 29.902 28.738 -0.070 0.000 1.215 89 Q HN 0.586 nan 8.270 nan 0.000 0.425 90 W N 2.409 123.744 121.300 0.057 0.000 2.739 90 W HA 0.521 5.176 4.660 -0.008 0.000 0.331 90 W C -1.484 174.986 176.519 -0.081 0.000 1.049 90 W CA -0.266 57.026 57.345 -0.090 0.000 1.234 90 W CB 2.050 31.491 29.460 -0.031 0.000 1.404 90 W HN 0.831 nan 8.180 nan 0.000 0.477 91 S N 2.442 117.507 115.700 -1.058 0.000 2.811 91 S HA 0.708 5.174 4.470 -0.006 0.000 0.311 91 S C 0.550 174.095 174.600 -1.757 0.000 1.152 91 S CA -0.128 57.309 58.200 -1.271 0.000 0.864 91 S CB 1.194 64.036 63.200 -0.597 0.000 1.226 91 S HN 1.342 nan 8.310 nan 0.000 0.541 92 S N -1.113 113.932 115.700 -1.091 0.000 3.380 92 S HA -0.099 4.368 4.470 -0.006 0.000 0.300 92 S C 0.902 175.253 174.600 -0.415 0.000 1.255 92 S CA 2.164 60.036 58.200 -0.546 0.000 0.963 92 S CB -2.782 60.175 63.200 -0.405 0.000 1.106 92 S HN 2.691 nan 8.310 nan 0.000 0.629 93 H N -2.985 115.820 119.070 -0.443 0.000 2.880 93 H HA 0.459 5.012 4.556 -0.006 0.000 0.304 93 H C 0.815 176.028 175.328 -0.192 0.000 1.259 93 H CA 1.535 57.497 56.048 -0.143 0.000 1.153 93 H CB -2.577 27.159 29.762 -0.045 0.000 1.395 93 H HN 2.673 nan 8.280 nan 0.000 0.420 94 I N -1.105 119.205 120.570 -0.434 0.000 2.675 94 I HA 0.677 4.843 4.170 -0.006 0.000 0.284 94 I C -0.635 175.299 176.117 -0.304 0.000 1.285 94 I CA -0.827 60.292 61.300 -0.302 0.000 1.079 94 I CB 0.830 38.671 38.000 -0.265 0.000 1.318 94 I HN 0.813 nan 8.210 nan 0.000 0.439 95 F N 4.291 124.234 119.950 -0.011 0.000 2.477 95 F HA 0.781 5.305 4.527 -0.006 0.000 0.335 95 F C 0.437 176.197 175.800 -0.068 0.000 1.130 95 F CA -0.775 57.211 58.000 -0.024 0.000 0.948 95 F CB 2.459 41.461 39.000 0.003 0.000 1.154 95 F HN 0.765 nan 8.300 nan 0.000 0.439 96 T N 3.439 118.038 114.554 0.075 0.000 2.909 96 T HA 0.620 4.966 4.350 -0.006 0.000 0.299 96 T C -1.183 173.469 174.700 -0.081 0.000 1.073 96 T CA -0.437 61.695 62.100 0.054 0.000 0.999 96 T CB 0.881 69.787 68.868 0.062 0.000 1.098 96 T HN 0.229 nan 8.240 nan 0.000 0.477 97 F N 1.888 121.845 119.950 0.011 0.000 2.422 97 F HA 0.666 5.193 4.527 -0.000 0.000 0.333 97 F C 1.425 177.252 175.800 0.046 0.000 1.095 97 F CA -0.198 57.801 58.000 -0.003 0.000 1.038 97 F CB 1.474 40.412 39.000 -0.104 0.000 1.156 97 F HN 0.895 nan 8.300 nan 0.000 0.483 98 G N 1.117 110.064 108.800 0.245 0.000 2.583 98 G HA2 0.158 4.114 3.960 -0.006 0.000 0.275 98 G HA3 0.158 4.114 3.960 -0.006 0.000 0.275 98 G C 0.274 175.355 174.900 0.301 0.000 1.342 98 G CA -0.215 45.011 45.100 0.211 0.000 1.030 98 G HN 0.667 nan 8.290 nan 0.000 0.520 99 Q N -0.922 119.010 119.800 0.221 0.000 2.354 99 Q HA 0.366 4.703 4.340 -0.006 0.000 0.203 99 Q C 1.055 177.166 176.000 0.185 0.000 0.933 99 Q CA 1.002 56.924 55.803 0.199 0.000 0.901 99 Q CB 0.515 29.330 28.738 0.128 0.000 1.007 99 Q HN 1.193 nan 8.270 nan 0.000 0.495 100 G N -0.478 108.348 108.800 0.043 0.000 2.770 100 G HA2 -0.065 3.891 3.960 -0.006 0.000 0.686 100 G HA3 -0.065 3.891 3.960 -0.006 0.000 0.686 100 G C -0.731 174.105 174.900 -0.107 0.000 1.180 100 G CA -0.652 44.244 45.100 -0.339 0.000 0.767 100 G HN -0.051 nan 8.290 nan 0.000 0.646 101 T N 1.669 116.172 114.554 -0.086 0.000 2.847 101 T HA 0.763 5.110 4.350 -0.006 0.000 0.291 101 T C 0.465 175.220 174.700 0.092 0.000 0.998 101 T CA 0.187 62.327 62.100 0.065 0.000 0.967 101 T CB 1.470 70.437 68.868 0.165 0.000 0.954 101 T HN 1.329 nan 8.240 nan 0.000 0.441 102 K N 2.166 122.616 120.400 0.084 0.000 2.339 102 K HA 0.602 4.918 4.320 -0.006 0.000 0.286 102 K C -0.219 176.482 176.600 0.169 0.000 1.050 102 K CA -0.509 55.845 56.287 0.113 0.000 0.956 102 K CB 0.402 32.958 32.500 0.093 0.000 0.990 102 K HN 0.569 nan 8.250 nan 0.000 0.475 103 V N 3.533 123.582 119.914 0.225 0.000 2.357 103 V HA 0.360 4.476 4.120 -0.006 0.000 0.284 103 V C 0.025 176.230 176.094 0.185 0.000 1.018 103 V CA -0.722 61.716 62.300 0.231 0.000 0.841 103 V CB 1.100 33.134 31.823 0.351 0.000 0.991 103 V HN 0.988 nan 8.190 nan 0.000 0.437 104 E N 5.009 125.304 120.200 0.159 0.000 2.207 104 E HA 0.473 4.819 4.350 -0.006 0.000 0.270 104 E C -1.148 175.517 176.600 0.108 0.000 0.927 104 E CA -0.910 55.583 56.400 0.156 0.000 0.799 104 E CB 1.729 31.576 29.700 0.244 0.000 1.172 104 E HN 0.422 nan 8.360 nan 0.000 0.404 105 I N 2.751 123.350 120.570 0.048 0.000 2.441 105 I HA 0.150 4.316 4.170 -0.006 0.000 0.287 105 I C 0.731 176.804 176.117 -0.073 0.000 1.049 105 I CA 0.035 61.319 61.300 -0.027 0.000 1.381 105 I CB 0.317 38.260 38.000 -0.094 0.000 1.409 105 I HN 0.608 nan 8.210 nan 0.000 0.523 106 K N 7.482 127.848 120.400 -0.057 0.000 2.297 106 K HA 0.521 4.837 4.320 -0.006 0.000 0.286 106 K C 0.231 176.664 176.600 -0.278 0.000 1.053 106 K CA -0.596 55.630 56.287 -0.102 0.000 0.940 106 K CB 0.533 33.062 32.500 0.048 0.000 1.019 106 K HN 0.817 nan 8.250 nan 0.000 0.475 107 R N -0.607 119.532 120.500 -0.601 0.000 3.018 107 R HA 0.659 4.995 4.340 -0.006 0.000 0.243 107 R C 0.046 176.222 176.300 -0.206 0.000 1.315 107 R CA -0.205 55.651 56.100 -0.406 0.000 1.039 107 R CB 0.193 30.213 30.300 -0.466 0.000 1.315 107 R HN 0.492 nan 8.270 nan 0.000 0.492 108 T N -0.735 113.770 114.554 -0.081 0.000 2.903 108 T HA 0.166 4.512 4.350 -0.006 0.000 0.314 108 T C 0.649 175.445 174.700 0.161 0.000 1.078 108 T CA -0.779 61.345 62.100 0.041 0.000 1.114 108 T CB 0.595 69.483 68.868 0.033 0.000 0.987 108 T HN 0.304 nan 8.240 nan 0.000 0.548 109 V N 1.896 121.939 119.914 0.216 0.000 2.540 109 V HA 0.424 4.540 4.120 -0.006 0.000 0.297 109 V C 0.755 176.996 176.094 0.244 0.000 1.024 109 V CA -0.049 62.424 62.300 0.288 0.000 1.105 109 V CB -0.413 31.526 31.823 0.193 0.000 0.938 109 V HN 1.206 nan 8.190 nan 0.000 0.482 110 A N 4.961 127.969 122.820 0.313 0.000 2.319 110 A HA 0.831 5.147 4.320 -0.006 0.000 0.310 110 A C 0.178 177.889 177.584 0.213 0.000 1.152 110 A CA -0.289 51.877 52.037 0.215 0.000 0.783 110 A CB 1.154 20.254 19.000 0.166 0.000 1.184 110 A HN 1.285 nan 8.150 nan 0.000 0.474 111 A N 4.381 127.282 122.820 0.135 0.000 2.462 111 A HA 0.595 4.911 4.320 -0.006 0.000 0.243 111 A C -2.119 175.435 177.584 -0.050 0.000 1.076 111 A CA -1.056 51.007 52.037 0.043 0.000 0.773 111 A CB -0.447 18.581 19.000 0.046 0.000 1.010 111 A HN 0.627 nan 8.150 nan 0.000 0.493 112 P HA 0.096 nan 4.420 nan 0.000 0.268 112 P C -0.465 176.726 177.300 -0.182 0.000 1.204 112 P CA 0.039 63.038 63.100 -0.167 0.000 0.768 112 P CB 0.526 31.985 31.700 -0.400 0.000 0.842 113 S N 1.843 117.420 115.700 -0.206 0.000 2.510 113 S HA 0.206 4.673 4.470 -0.006 0.000 0.279 113 S C 0.417 174.626 174.600 -0.653 0.000 1.284 113 S CA -0.605 57.358 58.200 -0.395 0.000 1.059 113 S CB 0.144 63.084 63.200 -0.433 0.000 0.901 113 S HN 0.247 nan 8.310 nan 0.000 0.491 114 V N 5.013 124.599 119.914 -0.547 0.000 2.370 114 V HA 0.455 4.571 4.120 -0.006 0.000 0.279 114 V C -0.442 175.396 176.094 -0.426 0.000 1.029 114 V CA -0.478 61.552 62.300 -0.450 0.000 0.870 114 V CB 0.003 31.676 31.823 -0.250 0.000 0.984 114 V HN 0.773 nan 8.190 nan 0.000 0.451 115 F N 4.557 124.460 119.950 -0.079 0.000 2.507 115 F HA 0.688 5.211 4.527 -0.007 0.000 0.327 115 F C 0.006 175.670 175.800 -0.227 0.000 1.068 115 F CA -0.898 56.991 58.000 -0.185 0.000 0.965 115 F CB 2.137 40.996 39.000 -0.235 0.000 1.192 115 F HN 0.314 nan 8.300 nan 0.000 0.476 116 I N 1.658 122.149 120.570 -0.132 0.000 2.608 116 I HA 0.489 4.655 4.170 -0.006 0.000 0.295 116 I C -1.655 174.210 176.117 -0.421 0.000 1.049 116 I CA -0.713 60.521 61.300 -0.110 0.000 1.063 116 I CB 1.780 39.868 38.000 0.148 0.000 1.248 116 I HN 0.432 nan 8.210 nan 0.000 0.424 117 F N 7.183 127.215 119.950 0.137 0.000 2.445 117 F HA 0.500 5.024 4.527 -0.005 0.000 0.348 117 F C -2.205 173.540 175.800 -0.091 0.000 1.125 117 F CA -2.191 55.809 58.000 -0.000 0.000 0.983 117 F CB 1.066 40.078 39.000 0.021 0.000 1.198 117 F HN 0.230 nan 8.300 nan 0.000 0.436 118 P HA 0.048 nan 4.420 nan 0.000 0.268 118 P C -2.400 174.795 177.300 -0.176 0.000 1.208 118 P CA -0.865 61.911 63.100 -0.540 0.000 0.777 118 P CB -0.187 31.047 31.700 -0.777 0.000 0.875 119 P HA -0.019 nan 4.420 nan 0.000 0.266 119 P C -0.123 177.093 177.300 -0.141 0.000 1.195 119 P CA 0.210 63.196 63.100 -0.190 0.000 0.768 119 P CB 0.190 31.654 31.700 -0.394 0.000 0.838 120 S N 0.283 115.918 115.700 -0.108 0.000 2.572 120 S HA 0.163 4.630 4.470 -0.006 0.000 0.279 120 S C 1.493 176.049 174.600 -0.074 0.000 1.341 120 S CA 0.322 58.474 58.200 -0.080 0.000 1.043 120 S CB -0.269 62.889 63.200 -0.070 0.000 0.887 120 S HN 0.566 nan 8.310 nan 0.000 0.516 121 D N 2.047 122.418 120.400 -0.049 0.000 2.123 121 D HA -0.133 4.504 4.640 -0.006 0.000 0.196 121 D C 1.621 177.899 176.300 -0.036 0.000 0.992 121 D CA 1.881 55.861 54.000 -0.033 0.000 0.833 121 D CB -1.054 39.735 40.800 -0.018 0.000 0.954 121 D HN 0.876 nan 8.370 nan 0.000 0.455 122 E N -0.296 119.880 120.200 -0.039 0.000 2.118 122 E HA -0.145 4.202 4.350 -0.006 0.000 0.195 122 E C 2.261 178.835 176.600 -0.044 0.000 0.992 122 E CA 1.308 57.686 56.400 -0.036 0.000 0.804 122 E CB -0.212 29.467 29.700 -0.036 0.000 0.741 122 E HN 0.687 nan 8.360 nan 0.000 0.458 123 Q N 0.368 120.132 119.800 -0.061 0.000 2.016 123 Q HA -0.134 4.202 4.340 -0.006 0.000 0.200 123 Q C 2.220 178.175 176.000 -0.076 0.000 0.978 123 Q CA 1.007 56.766 55.803 -0.073 0.000 0.833 123 Q CB -0.094 28.585 28.738 -0.097 0.000 0.895 123 Q HN 0.302 nan 8.270 nan 0.000 0.427 124 L N 0.661 121.831 121.223 -0.089 0.000 2.051 124 L HA -0.264 4.072 4.340 -0.006 0.000 0.214 124 L C 2.364 179.219 176.870 -0.026 0.000 1.076 124 L CA 1.630 56.428 54.840 -0.069 0.000 0.758 124 L CB -0.305 41.723 42.059 -0.052 0.000 0.890 124 L HN 0.177 nan 8.230 nan 0.000 0.433 125 K N -0.471 119.917 120.400 -0.021 0.000 2.362 125 K HA -0.101 4.216 4.320 -0.006 0.000 0.200 125 K C 1.923 178.515 176.600 -0.012 0.000 1.046 125 K CA 1.392 57.673 56.287 -0.010 0.000 0.952 125 K CB -0.106 32.389 32.500 -0.009 0.000 0.753 125 K HN 0.373 nan 8.250 nan 0.000 0.466 126 S N -0.916 114.771 115.700 -0.022 0.000 2.575 126 S HA 0.172 4.639 4.470 -0.006 0.000 0.215 126 S C 1.255 175.844 174.600 -0.018 0.000 0.966 126 S CA 0.175 58.363 58.200 -0.021 0.000 0.911 126 S CB 0.500 63.684 63.200 -0.027 0.000 0.780 126 S HN 0.394 nan 8.310 nan 0.000 0.514 127 G N 0.726 109.516 108.800 -0.016 0.000 2.157 127 G HA2 -0.196 3.760 3.960 -0.006 0.000 0.239 127 G HA3 -0.196 3.760 3.960 -0.006 0.000 0.239 127 G C 0.164 175.055 174.900 -0.015 0.000 0.982 127 G CA 0.247 45.342 45.100 -0.007 0.000 0.650 127 G HN 1.325 nan 8.290 nan 0.000 0.527 128 T N -2.747 111.782 114.554 -0.041 0.000 2.887 128 T HA 0.935 5.282 4.350 -0.006 0.000 0.292 128 T C -0.503 174.118 174.700 -0.133 0.000 1.087 128 T CA 0.069 62.132 62.100 -0.063 0.000 1.009 128 T CB 2.417 71.250 68.868 -0.057 0.000 1.203 128 T HN 1.904 nan 8.240 nan 0.000 0.518 129 A N 1.164 123.876 122.820 -0.180 0.000 2.476 129 A HA 0.684 5.000 4.320 -0.006 0.000 0.280 129 A C -0.473 176.945 177.584 -0.277 0.000 1.081 129 A CA -0.785 51.042 52.037 -0.349 0.000 0.753 129 A CB 1.199 19.775 19.000 -0.707 0.000 1.248 129 A HN 0.781 nan 8.150 nan 0.000 0.424 130 S N 1.225 116.788 115.700 -0.228 0.000 2.433 130 S HA 0.553 5.020 4.470 -0.006 0.000 0.310 130 S C -0.040 174.484 174.600 -0.127 0.000 1.097 130 S CA -0.538 57.563 58.200 -0.166 0.000 1.103 130 S CB 1.398 64.536 63.200 -0.104 0.000 0.992 130 S HN 0.636 nan 8.310 nan 0.000 0.469 131 V N 3.798 123.641 119.914 -0.119 0.000 2.439 131 V HA 0.435 4.551 4.120 -0.006 0.000 0.282 131 V C -0.075 176.141 176.094 0.204 0.000 1.039 131 V CA -0.604 61.739 62.300 0.072 0.000 0.913 131 V CB 1.389 33.292 31.823 0.134 0.000 0.983 131 V HN 0.655 nan 8.190 nan 0.000 0.460 132 V N 3.976 124.133 119.914 0.406 0.000 2.495 132 V HA 0.385 4.501 4.120 -0.006 0.000 0.298 132 V C -0.195 176.268 176.094 0.615 0.000 1.031 132 V CA -0.478 62.124 62.300 0.502 0.000 0.871 132 V CB 1.761 33.796 31.823 0.353 0.000 0.988 132 V HN 1.039 nan 8.190 nan 0.000 0.432 133 c N 7.026 125.955 118.600 0.548 0.000 2.322 133 c HA 0.827 5.394 4.570 -0.006 0.000 0.324 133 c C -0.619 173.603 174.090 0.220 0.000 1.284 133 c CA -0.565 55.909 56.329 0.242 0.000 1.606 133 c CB 0.367 42.769 42.510 -0.181 0.000 2.251 133 c HN 0.844 nan 8.230 nan 0.000 0.502 134 L N 6.728 128.080 121.223 0.215 0.000 2.356 134 L HA 0.755 5.092 4.340 -0.006 0.000 0.277 134 L C -1.327 175.574 176.870 0.051 0.000 0.996 134 L CA -0.197 54.785 54.840 0.236 0.000 0.822 134 L CB 1.474 43.822 42.059 0.482 0.000 1.256 134 L HN 0.587 nan 8.230 nan 0.000 0.413 135 L N 5.006 126.252 121.223 0.038 0.000 2.280 135 L HA 0.529 4.865 4.340 -0.006 0.000 0.287 135 L C -0.374 176.584 176.870 0.147 0.000 1.023 135 L CA -0.092 54.714 54.840 -0.057 0.000 0.819 135 L CB 1.124 43.053 42.059 -0.217 0.000 1.212 135 L HN 0.587 nan 8.230 nan 0.000 0.420 136 N N 2.431 121.151 118.700 0.033 0.000 2.392 136 N HA 0.385 5.121 4.740 -0.006 0.000 0.283 136 N C -0.572 175.022 175.510 0.140 0.000 1.003 136 N CA -0.430 52.693 53.050 0.122 0.000 0.892 136 N CB 0.744 39.303 38.487 0.120 0.000 1.193 136 N HN 0.544 nan 8.380 nan 0.000 0.487 137 N N 1.231 120.005 118.700 0.123 0.000 2.727 137 N HA -0.223 4.514 4.740 -0.006 0.000 0.251 137 N C -1.265 174.305 175.510 0.101 0.000 1.040 137 N CA 0.338 53.421 53.050 0.055 0.000 0.712 137 N CB -1.366 37.153 38.487 0.054 0.000 0.912 137 N HN 0.397 nan 8.380 nan 0.000 0.545 138 F N -0.918 119.038 119.950 0.010 0.000 2.440 138 F HA 0.803 5.325 4.527 -0.007 0.000 0.328 138 F C -0.240 175.698 175.800 0.230 0.000 1.070 138 F CA -1.287 56.696 58.000 -0.028 0.000 1.011 138 F CB 0.898 39.673 39.000 -0.374 0.000 1.226 138 F HN 0.042 nan 8.300 nan 0.000 0.491 139 Y N 2.869 123.350 120.300 0.301 0.000 2.482 139 Y HA 0.529 5.075 4.550 -0.006 0.000 0.334 139 Y C -2.913 173.261 175.900 0.458 0.000 1.091 139 Y CA -2.262 56.048 58.100 0.349 0.000 1.027 139 Y CB 2.462 41.032 38.460 0.184 0.000 1.306 139 Y HN 0.520 nan 8.280 nan 0.000 0.446 140 P HA 0.256 nan 4.420 nan 0.000 0.312 140 P C 0.048 177.259 177.300 -0.148 0.000 1.308 140 P CA -0.155 62.385 63.100 -0.933 0.000 0.743 140 P CB 1.229 32.471 31.700 -0.763 0.000 1.364 141 R N -0.497 119.794 120.500 -0.349 0.000 2.148 141 R HA -0.026 4.311 4.340 -0.006 0.000 0.223 141 R C 0.942 177.266 176.300 0.040 0.000 1.088 141 R CA 0.936 56.805 56.100 -0.386 0.000 0.985 141 R CB -0.610 29.163 30.300 -0.879 0.000 0.880 141 R HN 0.615 nan 8.270 nan 0.000 0.451 142 E N 0.537 120.730 120.200 -0.013 0.000 2.324 142 E HA 0.482 4.828 4.350 -0.006 0.000 0.271 142 E C -0.731 175.895 176.600 0.043 0.000 1.028 142 E CA 0.332 56.723 56.400 -0.015 0.000 0.890 142 E CB 0.996 30.645 29.700 -0.085 0.000 1.004 142 E HN 0.500 nan 8.360 nan 0.000 0.431 143 A N 0.933 123.754 122.820 0.002 0.000 2.606 143 A HA 0.915 5.231 4.320 -0.006 0.000 0.293 143 A C -0.328 177.211 177.584 -0.076 0.000 1.082 143 A CA -0.140 51.867 52.037 -0.051 0.000 0.685 143 A CB 1.309 20.183 19.000 -0.210 0.000 1.284 143 A HN 1.322 nan 8.150 nan 0.000 0.408 144 K N 0.352 120.696 120.400 -0.092 0.000 2.323 144 K HA 0.719 5.035 4.320 -0.006 0.000 0.259 144 K C -1.205 175.323 176.600 -0.121 0.000 0.947 144 K CA -0.508 55.728 56.287 -0.085 0.000 0.819 144 K CB 1.507 33.966 32.500 -0.069 0.000 1.109 144 K HN 1.384 nan 8.250 nan 0.000 0.429 145 V N 3.767 123.608 119.914 -0.121 0.000 2.444 145 V HA 0.441 4.557 4.120 -0.006 0.000 0.294 145 V C -0.445 175.550 176.094 -0.166 0.000 1.022 145 V CA -0.727 61.463 62.300 -0.183 0.000 0.850 145 V CB 1.297 32.999 31.823 -0.202 0.000 0.992 145 V HN 0.918 nan 8.190 nan 0.000 0.426 146 Q N 3.343 123.022 119.800 -0.201 0.000 2.340 146 Q HA 0.417 4.754 4.340 -0.006 0.000 0.268 146 Q C -1.511 174.397 176.000 -0.152 0.000 1.031 146 Q CA -0.494 55.240 55.803 -0.115 0.000 0.804 146 Q CB 2.839 31.544 28.738 -0.055 0.000 1.286 146 Q HN 0.723 nan 8.270 nan 0.000 0.448 147 W N 2.418 123.719 121.300 0.003 0.000 2.365 147 W HA 0.361 5.017 4.660 -0.007 0.000 0.316 147 W C 0.098 176.605 176.519 -0.019 0.000 1.164 147 W CA -0.349 57.002 57.345 0.011 0.000 1.204 147 W CB 1.114 30.594 29.460 0.033 0.000 1.213 147 W HN 0.182 nan 8.180 nan 0.000 0.539 148 K N 2.820 123.379 120.400 0.264 0.000 2.471 148 K HA 0.535 4.852 4.320 -0.006 0.000 0.252 148 K C -1.429 175.164 176.600 -0.013 0.000 0.938 148 K CA -0.966 55.368 56.287 0.079 0.000 0.796 148 K CB 2.413 34.920 32.500 0.012 0.000 1.161 148 K HN 0.132 nan 8.250 nan 0.000 0.425 149 V N 2.751 122.578 119.914 -0.145 0.000 2.409 149 V HA 0.101 4.217 4.120 -0.006 0.000 0.291 149 V C -0.198 175.671 176.094 -0.376 0.000 1.020 149 V CA -0.692 61.369 62.300 -0.398 0.000 0.848 149 V CB 1.352 32.883 31.823 -0.487 0.000 0.990 149 V HN 0.836 nan 8.190 nan 0.000 0.430 150 D N 4.776 124.955 120.400 -0.369 0.000 2.720 150 D HA -0.211 4.425 4.640 -0.006 0.000 0.229 150 D C 1.001 177.222 176.300 -0.131 0.000 1.198 150 D CA 1.227 55.107 54.000 -0.200 0.000 0.639 150 D CB -0.712 40.029 40.800 -0.097 0.000 1.003 150 D HN 0.836 nan 8.370 nan 0.000 0.411 151 N N -2.929 115.699 118.700 -0.119 0.000 2.900 151 N HA -0.237 4.499 4.740 -0.006 0.000 0.240 151 N C 0.104 175.575 175.510 -0.064 0.000 0.953 151 N CA 1.436 54.441 53.050 -0.075 0.000 0.950 151 N CB -1.262 37.192 38.487 -0.055 0.000 1.102 151 N HN 0.583 nan 8.380 nan 0.000 0.593 152 A N 0.627 123.395 122.820 -0.086 0.000 2.310 152 A HA 0.708 5.025 4.320 -0.006 0.000 0.300 152 A C 1.046 178.603 177.584 -0.045 0.000 1.269 152 A CA 0.168 52.165 52.037 -0.067 0.000 0.909 152 A CB 0.097 19.045 19.000 -0.086 0.000 1.144 152 A HN 0.754 nan 8.150 nan 0.000 0.540 153 L N 2.646 123.859 121.223 -0.016 0.000 2.559 153 L HA 0.311 4.647 4.340 -0.006 0.000 0.282 153 L C 0.567 177.451 176.870 0.023 0.000 1.232 153 L CA 0.291 55.140 54.840 0.015 0.000 0.885 153 L CB -0.724 41.343 42.059 0.013 0.000 1.131 153 L HN 0.837 nan 8.230 nan 0.000 0.498 154 Q N 2.246 122.086 119.800 0.067 0.000 2.245 154 Q HA 0.777 5.113 4.340 -0.006 0.000 0.256 154 Q C -0.031 176.010 176.000 0.067 0.000 0.942 154 Q CA 0.268 56.106 55.803 0.059 0.000 0.896 154 Q CB 1.750 30.535 28.738 0.079 0.000 1.272 154 Q HN 1.091 nan 8.270 nan 0.000 0.442 155 S N -1.012 114.712 115.700 0.039 0.000 2.840 155 S HA 0.688 5.154 4.470 -0.006 0.000 0.307 155 S C -0.045 174.568 174.600 0.021 0.000 1.180 155 S CA -0.922 57.303 58.200 0.041 0.000 0.846 155 S CB 0.916 64.139 63.200 0.038 0.000 1.233 155 S HN 0.611 nan 8.310 nan 0.000 0.548 156 G N 0.913 109.726 108.800 0.021 0.000 2.508 156 G HA2 0.301 4.257 3.960 -0.006 0.000 0.301 156 G HA3 0.301 4.257 3.960 -0.006 0.000 0.301 156 G C -0.188 174.713 174.900 0.002 0.000 0.965 156 G CA -0.557 44.555 45.100 0.021 0.000 1.339 156 G HN 0.599 nan 8.290 nan 0.000 0.455 157 N N 1.166 119.855 118.700 -0.019 0.000 2.389 157 N HA 0.073 4.809 4.740 -0.006 0.000 0.260 157 N C 0.140 175.603 175.510 -0.078 0.000 1.191 157 N CA -0.093 52.929 53.050 -0.046 0.000 0.885 157 N CB 1.089 39.539 38.487 -0.062 0.000 1.162 157 N HN 0.537 nan 8.380 nan 0.000 0.512 158 S N -0.093 115.590 115.700 -0.028 0.000 2.548 158 S HA 0.664 5.131 4.470 -0.006 0.000 0.286 158 S C -0.733 173.909 174.600 0.070 0.000 1.098 158 S CA -0.655 57.546 58.200 0.001 0.000 0.930 158 S CB 2.681 65.929 63.200 0.080 0.000 1.070 158 S HN -0.024 nan 8.310 nan 0.000 0.480 159 Q N 0.729 120.590 119.800 0.102 0.000 2.484 159 Q HA 0.714 5.051 4.340 -0.006 0.000 0.285 159 Q C -1.279 174.812 176.000 0.151 0.000 1.097 159 Q CA -0.793 55.072 55.803 0.104 0.000 0.802 159 Q CB 2.216 30.995 28.738 0.069 0.000 1.444 159 Q HN 0.901 nan 8.270 nan 0.000 0.429 160 E N -1.091 119.181 120.200 0.120 0.000 2.372 160 E HA 0.787 5.133 4.350 -0.006 0.000 0.279 160 E C -1.454 175.204 176.600 0.097 0.000 0.946 160 E CA -0.974 55.501 56.400 0.125 0.000 0.769 160 E CB 1.796 31.568 29.700 0.121 0.000 1.230 160 E HN 0.512 nan 8.360 nan 0.000 0.442 161 S N 0.619 116.381 115.700 0.104 0.000 2.556 161 S HA 0.689 5.155 4.470 -0.006 0.000 0.271 161 S C -1.142 173.525 174.600 0.111 0.000 1.135 161 S CA -0.770 57.485 58.200 0.092 0.000 0.858 161 S CB 1.660 64.906 63.200 0.077 0.000 1.114 161 S HN 0.476 nan 8.310 nan 0.000 0.468 162 V N 2.295 122.272 119.914 0.105 0.000 2.604 162 V HA 0.624 4.740 4.120 -0.006 0.000 0.305 162 V C 0.699 176.868 176.094 0.124 0.000 1.043 162 V CA -0.476 61.902 62.300 0.129 0.000 0.888 162 V CB 1.767 33.660 31.823 0.117 0.000 0.995 162 V HN 1.178 nan 8.190 nan 0.000 0.429 163 T N 1.440 116.074 114.554 0.134 0.000 2.937 163 T HA 0.178 4.524 4.350 -0.006 0.000 0.316 163 T C 0.137 174.952 174.700 0.192 0.000 1.079 163 T CA -0.327 61.847 62.100 0.123 0.000 1.131 163 T CB 0.375 69.294 68.868 0.085 0.000 1.000 163 T HN 0.718 nan 8.240 nan 0.000 0.549 164 E N 1.042 121.328 120.200 0.143 0.000 2.409 164 E HA 0.041 4.387 4.350 -0.006 0.000 0.257 164 E C 0.335 176.946 176.600 0.019 0.000 1.150 164 E CA -0.503 55.995 56.400 0.162 0.000 0.942 164 E CB 0.415 30.173 29.700 0.097 0.000 0.979 164 E HN 0.686 nan 8.360 nan 0.000 0.447 165 Q N 1.556 121.278 119.800 -0.129 0.000 2.300 165 Q HA -0.074 4.263 4.340 -0.006 0.000 0.280 165 Q C -0.801 175.050 176.000 -0.248 0.000 1.033 165 Q CA -0.091 55.401 55.803 -0.518 0.000 0.903 165 Q CB 0.586 29.008 28.738 -0.528 0.000 1.195 165 Q HN 0.291 nan 8.270 nan 0.000 0.386 166 D N 1.215 121.465 120.400 -0.250 0.000 2.308 166 D HA 0.020 4.656 4.640 -0.006 0.000 0.251 166 D C 0.671 176.906 176.300 -0.109 0.000 1.127 166 D CA 0.070 53.993 54.000 -0.129 0.000 0.876 166 D CB 1.179 41.917 40.800 -0.103 0.000 1.176 166 D HN 0.565 nan 8.370 nan 0.000 0.446 167 S N 2.162 117.826 115.700 -0.061 0.000 2.481 167 S HA -0.087 4.380 4.470 -0.006 0.000 0.231 167 S C 1.854 176.431 174.600 -0.037 0.000 0.996 167 S CA 0.897 59.073 58.200 -0.040 0.000 0.942 167 S CB -0.294 62.901 63.200 -0.008 0.000 0.768 167 S HN 0.496 nan 8.310 nan 0.000 0.520 168 K N 1.630 122.008 120.400 -0.037 0.000 2.305 168 K HA 0.088 4.404 4.320 -0.006 0.000 0.199 168 K C 1.208 177.787 176.600 -0.035 0.000 1.047 168 K CA 1.137 57.408 56.287 -0.027 0.000 0.976 168 K CB -0.570 31.921 32.500 -0.016 0.000 0.765 168 K HN 0.811 nan 8.250 nan 0.000 0.474 169 D N -3.503 116.864 120.400 -0.055 0.000 2.523 169 D HA 0.093 4.729 4.640 -0.006 0.000 0.269 169 D C -0.154 176.086 176.300 -0.100 0.000 1.374 169 D CA 0.527 54.490 54.000 -0.061 0.000 0.820 169 D CB -0.548 40.229 40.800 -0.038 0.000 1.211 169 D HN 0.013 nan 8.370 nan 0.000 0.502 170 S N -0.209 115.413 115.700 -0.131 0.000 3.581 170 S HA -0.152 4.315 4.470 -0.006 0.000 0.354 170 S C 0.433 174.901 174.600 -0.221 0.000 1.059 170 S CA 1.179 59.263 58.200 -0.194 0.000 1.060 170 S CB -2.387 60.684 63.200 -0.214 0.000 0.908 170 S HN 0.898 nan 8.310 nan 0.000 0.475 171 T N -1.670 112.755 114.554 -0.215 0.000 2.940 171 T HA 0.786 5.132 4.350 -0.006 0.000 0.288 171 T C -0.386 174.056 174.700 -0.430 0.000 1.045 171 T CA -0.789 61.192 62.100 -0.199 0.000 1.018 171 T CB 1.233 70.051 68.868 -0.084 0.000 1.151 171 T HN 0.144 nan 8.240 nan 0.000 0.529 172 Y N -0.344 119.746 120.300 -0.349 0.000 2.534 172 Y HA 0.691 5.236 4.550 -0.007 0.000 0.329 172 Y C 0.739 176.284 175.900 -0.593 0.000 1.154 172 Y CA -0.798 57.007 58.100 -0.491 0.000 1.192 172 Y CB 2.238 40.292 38.460 -0.676 0.000 1.275 172 Y HN 0.750 nan 8.280 nan 0.000 0.491 173 S N 1.346 116.999 115.700 -0.078 0.000 2.599 173 S HA 0.714 5.181 4.470 -0.006 0.000 0.287 173 S C -1.718 173.051 174.600 0.282 0.000 1.105 173 S CA -0.827 57.458 58.200 0.141 0.000 0.899 173 S CB 1.878 65.161 63.200 0.139 0.000 1.100 173 S HN 0.559 nan 8.310 nan 0.000 0.482 174 L N 1.466 122.918 121.223 0.381 0.000 2.436 174 L HA 0.730 5.066 4.340 -0.006 0.000 0.268 174 L C -0.896 176.095 176.870 0.200 0.000 0.974 174 L CA -0.144 54.865 54.840 0.281 0.000 0.826 174 L CB 2.038 44.276 42.059 0.300 0.000 1.291 174 L HN 0.671 nan 8.230 nan 0.000 0.406 175 S N 2.490 118.294 115.700 0.173 0.000 2.473 175 S HA 0.692 5.159 4.470 -0.006 0.000 0.307 175 S C -1.000 173.710 174.600 0.183 0.000 1.094 175 S CA -0.363 57.945 58.200 0.180 0.000 1.070 175 S CB 1.598 64.892 63.200 0.158 0.000 1.019 175 S HN 0.653 nan 8.310 nan 0.000 0.480 176 S N 3.093 118.936 115.700 0.238 0.000 2.557 176 S HA 0.654 5.121 4.470 -0.006 0.000 0.291 176 S C -0.979 173.902 174.600 0.470 0.000 1.116 176 S CA -0.484 57.911 58.200 0.326 0.000 0.992 176 S CB 1.263 64.648 63.200 0.308 0.000 1.028 176 S HN 0.734 nan 8.310 nan 0.000 0.484 177 T N 4.973 119.721 114.554 0.323 0.000 2.771 177 T HA 0.495 4.841 4.350 -0.006 0.000 0.281 177 T C -0.707 173.952 174.700 -0.070 0.000 0.982 177 T CA -0.412 61.785 62.100 0.161 0.000 0.978 177 T CB 0.990 69.897 68.868 0.065 0.000 0.930 177 T HN 0.550 nan 8.240 nan 0.000 0.447 178 L N 3.672 124.595 121.223 -0.500 0.000 2.296 178 L HA 0.636 4.973 4.340 -0.006 0.000 0.286 178 L C -0.455 176.181 176.870 -0.389 0.000 1.023 178 L CA 0.138 54.540 54.840 -0.729 0.000 0.812 178 L CB 1.399 42.490 42.059 -1.613 0.000 1.223 178 L HN 0.587 nan 8.230 nan 0.000 0.421 179 T N 6.506 120.920 114.554 -0.234 0.000 2.809 179 T HA 0.646 4.992 4.350 -0.006 0.000 0.284 179 T C -0.452 174.195 174.700 -0.088 0.000 0.992 179 T CA -0.362 61.653 62.100 -0.143 0.000 0.957 179 T CB 0.871 69.681 68.868 -0.098 0.000 0.942 179 T HN 0.457 nan 8.240 nan 0.000 0.439 180 L N 1.717 122.906 121.223 -0.057 0.000 2.301 180 L HA 0.661 4.998 4.340 -0.006 0.000 0.264 180 L C 0.752 177.630 176.870 0.014 0.000 1.016 180 L CA -1.357 53.492 54.840 0.015 0.000 0.821 180 L CB 1.861 43.987 42.059 0.113 0.000 1.346 180 L HN 0.674 nan 8.230 nan 0.000 0.429 181 S N -0.481 115.246 115.700 0.044 0.000 2.573 181 S HA 0.043 4.509 4.470 -0.006 0.000 0.277 181 S C 0.892 175.545 174.600 0.088 0.000 1.346 181 S CA -0.332 57.895 58.200 0.046 0.000 1.034 181 S CB 1.122 64.350 63.200 0.047 0.000 0.879 181 S HN 0.784 nan 8.310 nan 0.000 0.528 182 K N 1.900 122.338 120.400 0.064 0.000 2.034 182 K HA -0.255 4.061 4.320 -0.006 0.000 0.214 182 K C 2.253 178.943 176.600 0.149 0.000 1.051 182 K CA 1.749 58.102 56.287 0.110 0.000 0.931 182 K CB -1.013 31.525 32.500 0.063 0.000 0.715 182 K HN 0.825 nan 8.250 nan 0.000 0.446 183 A N 1.415 124.293 122.820 0.096 0.000 1.892 183 A HA -0.234 4.083 4.320 -0.006 0.000 0.218 183 A C 1.769 179.412 177.584 0.099 0.000 1.188 183 A CA 2.261 54.345 52.037 0.079 0.000 0.631 183 A CB -0.723 18.307 19.000 0.051 0.000 0.822 183 A HN 0.470 nan 8.150 nan 0.000 0.447 184 D N -2.028 118.453 120.400 0.135 0.000 2.117 184 D HA -0.121 4.516 4.640 -0.006 0.000 0.198 184 D C 1.701 178.181 176.300 0.300 0.000 0.982 184 D CA 1.398 55.512 54.000 0.190 0.000 0.828 184 D CB -0.518 40.397 40.800 0.191 0.000 0.967 184 D HN 0.559 nan 8.370 nan 0.000 0.464 185 Y N 1.818 122.224 120.300 0.178 0.000 2.193 185 Y HA -0.213 4.333 4.550 -0.005 0.000 0.285 185 Y C 1.852 177.885 175.900 0.221 0.000 1.166 185 Y CA 1.687 59.922 58.100 0.224 0.000 1.181 185 Y CB -0.037 38.461 38.460 0.063 0.000 0.976 185 Y HN 0.026 nan 8.280 nan 0.000 0.520 186 E N -0.463 119.801 120.200 0.107 0.000 2.358 186 E HA -0.119 4.228 4.350 -0.006 0.000 0.195 186 E C 1.658 178.219 176.600 -0.065 0.000 1.010 186 E CA 0.602 56.999 56.400 -0.005 0.000 0.856 186 E CB 0.019 29.752 29.700 0.055 0.000 0.795 186 E HN 0.526 nan 8.360 nan 0.000 0.504 187 K N -0.072 120.268 120.400 -0.099 0.000 2.426 187 K HA 0.060 4.376 4.320 -0.006 0.000 0.193 187 K C 0.426 176.748 176.600 -0.462 0.000 1.028 187 K CA 0.437 56.556 56.287 -0.280 0.000 1.047 187 K CB 0.323 32.605 32.500 -0.363 0.000 0.821 187 K HN 0.115 nan 8.250 nan 0.000 0.513 188 H N -1.391 117.637 119.070 -0.069 0.000 2.834 188 H HA 0.288 4.840 4.556 -0.006 0.000 0.369 188 H C 0.812 176.044 175.328 -0.160 0.000 1.174 188 H CA -0.192 55.772 56.048 -0.140 0.000 1.165 188 H CB 1.996 31.626 29.762 -0.219 0.000 1.820 188 H HN -0.113 nan 8.280 nan 0.000 0.558 189 K N 1.074 121.427 120.400 -0.077 0.000 2.325 189 K HA 0.295 4.612 4.320 -0.006 0.000 0.203 189 K C 0.671 177.185 176.600 -0.144 0.000 1.128 189 K CA 0.779 57.022 56.287 -0.074 0.000 0.931 189 K CB 0.078 32.547 32.500 -0.051 0.000 1.125 189 K HN 0.256 nan 8.250 nan 0.000 0.487 190 V N 2.063 121.798 119.914 -0.298 0.000 2.394 190 V HA 0.499 4.615 4.120 -0.006 0.000 0.282 190 V C -1.252 174.494 176.094 -0.580 0.000 1.031 190 V CA -0.962 61.157 62.300 -0.303 0.000 0.881 190 V CB 0.542 32.255 31.823 -0.183 0.000 0.982 190 V HN 0.434 nan 8.190 nan 0.000 0.451 191 Y N 2.885 122.950 120.300 -0.391 0.000 2.328 191 Y HA 0.754 5.300 4.550 -0.006 0.000 0.336 191 Y C 0.293 176.107 175.900 -0.144 0.000 0.960 191 Y CA -0.450 57.452 58.100 -0.330 0.000 1.134 191 Y CB 2.068 40.147 38.460 -0.635 0.000 1.166 191 Y HN 0.753 nan 8.280 nan 0.000 0.464 192 A N 2.067 124.990 122.820 0.173 0.000 2.422 192 A HA 0.742 5.058 4.320 -0.006 0.000 0.302 192 A C -0.991 176.656 177.584 0.106 0.000 1.041 192 A CA -0.802 51.311 52.037 0.127 0.000 0.708 192 A CB 0.479 19.489 19.000 0.018 0.000 1.257 192 A HN 0.938 nan 8.150 nan 0.000 0.414 193 c N 0.782 119.299 118.600 -0.138 0.000 2.351 193 c HA 0.845 5.411 4.570 -0.006 0.000 0.326 193 c C -0.273 173.651 174.090 -0.277 0.000 1.272 193 c CA -0.639 55.403 56.329 -0.479 0.000 1.650 193 c CB 0.460 42.385 42.510 -0.975 0.000 2.257 193 c HN 0.915 nan 8.230 nan 0.000 0.505 194 E N 2.088 122.136 120.200 -0.252 0.000 2.171 194 E HA 0.664 5.011 4.350 -0.006 0.000 0.271 194 E C -1.322 175.167 176.600 -0.185 0.000 0.916 194 E CA -0.417 55.881 56.400 -0.169 0.000 0.774 194 E CB 1.991 31.624 29.700 -0.111 0.000 1.128 194 E HN 0.735 nan 8.360 nan 0.000 0.403 195 V N 3.346 123.164 119.914 -0.161 0.000 2.531 195 V HA 0.355 4.471 4.120 -0.006 0.000 0.301 195 V C -0.371 175.651 176.094 -0.120 0.000 1.034 195 V CA -0.699 61.499 62.300 -0.170 0.000 0.865 195 V CB 2.062 33.759 31.823 -0.209 0.000 0.995 195 V HN 0.692 nan 8.190 nan 0.000 0.424 196 T N 4.481 118.974 114.554 -0.103 0.000 2.823 196 T HA 0.653 4.999 4.350 -0.006 0.000 0.279 196 T C -0.862 173.823 174.700 -0.025 0.000 0.998 196 T CA -0.400 61.662 62.100 -0.063 0.000 0.994 196 T CB 1.026 69.856 68.868 -0.064 0.000 0.960 196 T HN 0.802 nan 8.240 nan 0.000 0.448 197 H N 0.903 119.899 119.070 -0.123 0.000 3.068 197 H HA 0.372 4.924 4.556 -0.007 0.000 0.342 197 H C 0.873 176.164 175.328 -0.062 0.000 1.284 197 H CA -0.013 55.965 56.048 -0.117 0.000 1.181 197 H CB 1.390 31.047 29.762 -0.174 0.000 1.898 197 H HN 0.607 nan 8.280 nan 0.000 0.540 198 Q N 1.869 121.301 119.800 -0.614 0.000 2.135 198 Q HA -0.083 4.253 4.340 -0.006 0.000 0.204 198 Q C 1.905 177.869 176.000 -0.059 0.000 0.981 198 Q CA 2.080 57.700 55.803 -0.305 0.000 0.856 198 Q CB -0.801 27.730 28.738 -0.346 0.000 0.902 198 Q HN 0.785 nan 8.270 nan 0.000 0.425 199 G N -0.908 107.985 108.800 0.154 0.000 2.985 199 G HA2 0.397 4.354 3.960 -0.006 0.000 0.209 199 G HA3 0.397 4.354 3.960 -0.006 0.000 0.209 199 G C 0.510 175.496 174.900 0.142 0.000 1.165 199 G CA -0.209 45.016 45.100 0.208 0.000 0.776 199 G HN 0.452 nan 8.290 nan 0.000 0.541 200 L N 1.352 122.650 121.223 0.125 0.000 2.312 200 L HA 0.215 4.551 4.340 -0.006 0.000 0.281 200 L C 1.778 178.661 176.870 0.021 0.000 1.070 200 L CA -0.539 54.332 54.840 0.051 0.000 0.805 200 L CB 1.945 44.021 42.059 0.028 0.000 1.174 200 L HN 0.186 nan 8.230 nan 0.000 0.434 201 S N -0.043 115.664 115.700 0.011 0.000 2.436 201 S HA 0.016 4.482 4.470 -0.006 0.000 0.228 201 S C 0.619 175.215 174.600 -0.006 0.000 1.014 201 S CA 0.339 58.541 58.200 0.003 0.000 0.950 201 S CB -0.096 63.106 63.200 0.004 0.000 0.784 201 S HN 0.706 nan 8.310 nan 0.000 0.504 202 S N 0.003 115.697 115.700 -0.011 0.000 2.625 202 S HA 0.648 5.115 4.470 -0.006 0.000 0.271 202 S C -3.532 171.052 174.600 -0.027 0.000 1.161 202 S CA -1.668 56.522 58.200 -0.018 0.000 0.820 202 S CB 0.443 63.632 63.200 -0.017 0.000 1.137 202 S HN -0.008 nan 8.310 nan 0.000 0.470 203 P HA 0.231 nan 4.420 nan 0.000 0.261 203 P C -0.978 176.292 177.300 -0.050 0.000 1.183 203 P CA -0.163 62.909 63.100 -0.047 0.000 0.761 203 P CB 0.244 31.916 31.700 -0.048 0.000 0.785 204 V N 4.701 124.576 119.914 -0.065 0.000 2.432 204 V HA 0.186 4.302 4.120 -0.006 0.000 0.275 204 V C 0.481 176.528 176.094 -0.079 0.000 1.043 204 V CA 0.059 62.319 62.300 -0.067 0.000 0.925 204 V CB 1.227 33.001 31.823 -0.081 0.000 0.985 204 V HN 0.505 nan 8.190 nan 0.000 0.466 205 T N 5.545 120.063 114.554 -0.059 0.000 2.743 205 T HA 0.386 4.732 4.350 -0.006 0.000 0.292 205 T C -0.188 174.489 174.700 -0.038 0.000 0.972 205 T CA -0.520 61.546 62.100 -0.057 0.000 0.967 205 T CB 0.920 69.764 68.868 -0.040 0.000 0.926 205 T HN 0.503 nan 8.240 nan 0.000 0.459 206 K N 2.818 123.192 120.400 -0.045 0.000 2.265 206 K HA 0.596 4.913 4.320 -0.006 0.000 0.267 206 K C -0.291 176.345 176.600 0.061 0.000 0.994 206 K CA -0.416 55.873 56.287 0.003 0.000 0.860 206 K CB 0.762 33.252 32.500 -0.017 0.000 1.099 206 K HN 0.708 nan 8.250 nan 0.000 0.448 207 S N 2.736 118.503 115.700 0.111 0.000 2.697 207 S HA 0.870 5.337 4.470 -0.006 0.000 0.289 207 S C -1.020 173.749 174.600 0.281 0.000 1.149 207 S CA -0.850 57.437 58.200 0.145 0.000 0.850 207 S CB 0.888 64.118 63.200 0.051 0.000 1.151 207 S HN 0.536 nan 8.310 nan 0.000 0.491 208 F N -1.060 118.985 119.950 0.157 0.000 2.713 208 F HA 0.732 5.255 4.527 -0.007 0.000 0.311 208 F C -1.796 174.117 175.800 0.188 0.000 1.141 208 F CA -1.070 57.017 58.000 0.146 0.000 0.939 208 F CB 0.788 39.871 39.000 0.140 0.000 1.325 208 F HN 0.481 nan 8.300 nan 0.000 0.453 209 N N 2.513 121.380 118.700 0.278 0.000 2.419 209 N HA 0.759 5.496 4.740 -0.006 0.000 0.277 209 N C -1.106 174.593 175.510 0.314 0.000 1.006 209 N CA -0.552 52.597 53.050 0.165 0.000 0.923 209 N CB 1.567 40.123 38.487 0.114 0.000 1.140 209 N HN 0.956 nan 8.380 nan 0.000 0.488 210 R N 0.083 120.726 120.500 0.239 0.000 4.119 210 R HA 0.413 4.750 4.340 -0.006 0.000 0.241 210 R C -0.836 175.454 176.300 -0.016 0.000 0.905 210 R CA -0.462 55.719 56.100 0.135 0.000 0.823 210 R CB -0.754 29.645 30.300 0.166 0.000 1.398 210 R HN 0.803 nan 8.270 nan 0.000 0.514 211 G N 0.000 108.758 108.800 -0.070 0.000 5.446 211 G HA2 0.000 3.956 3.960 -0.006 0.000 0.244 211 G HA3 0.000 3.956 3.960 -0.006 0.000 0.244 211 G CA 0.000 44.935 45.100 -0.275 0.000 0.502 211 G HN 0.000 nan 8.290 nan 0.000 0.925