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 2nzm_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADLGHQTLGS NDGWGAYSTG TTGGSKASSS NVYTVSNRNQ LVSALGKETN DATA SEQUENCE TTPKIIYIKG TIDMNVDDNL KPLGLNDYKD PEYDLDKYLK AYDPSTWGKK DATA SEQUENCE EPSGTQEEAR ARSQKNQKAR VMVDIPANTT IVGSGTNAKV VGGNFQIKSD DATA SEQUENCE NVIIRNIEFQ DAYDYFPQWD PTDGSSGNWN SQYDNITING GTHIWIDHCT DATA SEQUENCE FNDGSRPDST SPKYYGRKYQ HHDGQTDASN GANYITMSYN YYHDHDKSSI DATA SEQUENCE FGSSDSKTSD DGKLKITLHH NRYKNIVQAA PRVRFGQVHV YNNYYEGSTS DATA SEQUENCE SSSYPFSYAW GIGKSSKIYA QNNVIDVPGL SAAKTISVFS GGTALYDSGT DATA SEQUENCE LLNGTQINAS AANGLSSSVG WTPSLHGSID ASANVKSNVI NQAGAGKLN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.635 177.584 0.086 0.000 1.274 1 A CA 0.000 52.071 52.037 0.057 0.000 0.836 1 A CB 0.000 19.063 19.000 0.105 0.000 0.831 2 D N 0.241 120.711 120.400 0.116 0.000 2.414 2 D HA 0.340 5.030 4.640 0.082 0.000 0.251 2 D C 1.004 177.416 176.300 0.186 0.000 1.252 2 D CA -0.500 53.591 54.000 0.151 0.000 0.999 2 D CB 0.278 41.188 40.800 0.184 0.000 1.093 2 D HN 0.223 nan 8.370 nan 0.000 0.515 3 L N 0.547 121.861 121.223 0.152 0.000 2.079 3 L HA 0.046 4.436 4.340 0.082 0.000 0.210 3 L C 2.524 179.435 176.870 0.068 0.000 1.081 3 L CA 2.148 57.042 54.840 0.091 0.000 0.752 3 L CB -1.303 40.777 42.059 0.036 0.000 0.896 3 L HN 0.785 nan 8.230 nan 0.000 0.433 4 G N -2.177 106.688 108.800 0.108 0.000 2.432 4 G HA2 -0.279 3.731 3.960 0.082 0.000 0.219 4 G HA3 -0.279 3.731 3.960 0.082 0.000 0.219 4 G C 1.212 176.024 174.900 -0.147 0.000 1.135 4 G CA 0.926 45.932 45.100 -0.157 0.000 0.767 4 G HN 0.516 nan 8.290 nan 0.000 0.550 5 H N -0.767 118.349 119.070 0.077 0.000 2.705 5 H HA 0.302 4.907 4.556 0.083 0.000 0.269 5 H C 1.083 176.468 175.328 0.095 0.000 0.998 5 H CA -0.324 55.772 56.048 0.081 0.000 1.193 5 H CB 0.387 30.201 29.762 0.087 0.000 1.485 5 H HN 0.314 nan 8.280 nan 0.000 0.521 6 Q N 1.146 121.075 119.800 0.216 0.000 2.392 6 Q HA 0.187 4.576 4.340 0.082 0.000 0.262 6 Q C 0.222 176.376 176.000 0.258 0.000 1.003 6 Q CA 0.208 56.145 55.803 0.222 0.000 0.888 6 Q CB 1.016 29.903 28.738 0.248 0.000 1.260 6 Q HN 0.355 nan 8.270 nan 0.000 0.435 7 T N -1.273 113.415 114.554 0.223 0.000 2.950 7 T HA 0.481 4.880 4.350 0.082 0.000 0.288 7 T C -0.446 174.302 174.700 0.080 0.000 1.035 7 T CA -1.051 61.163 62.100 0.190 0.000 1.028 7 T CB 0.848 69.769 68.868 0.087 0.000 1.109 7 T HN 0.394 nan 8.240 nan 0.000 0.514 8 L N 2.407 123.555 121.223 -0.124 0.000 2.462 8 L HA 0.487 4.876 4.340 0.082 0.000 0.272 8 L C 1.001 177.664 176.870 -0.345 0.000 1.166 8 L CA 0.448 54.874 54.840 -0.689 0.000 0.880 8 L CB -0.352 41.331 42.059 -0.627 0.000 1.142 8 L HN 1.011 nan 8.230 nan 0.000 0.473 9 G N 2.997 111.595 108.800 -0.337 0.000 2.484 9 G HA2 0.146 4.156 3.960 0.082 0.000 0.235 9 G HA3 0.146 4.156 3.960 0.082 0.000 0.235 9 G C 0.914 175.744 174.900 -0.116 0.000 1.282 9 G CA 0.164 45.176 45.100 -0.146 0.000 0.857 9 G HN 1.032 nan 8.290 nan 0.000 0.571 10 S N 0.646 116.302 115.700 -0.073 0.000 2.500 10 S HA -0.150 4.369 4.470 0.082 0.000 0.239 10 S C 1.551 176.115 174.600 -0.060 0.000 0.989 10 S CA 1.132 59.294 58.200 -0.064 0.000 0.951 10 S CB -0.142 63.023 63.200 -0.057 0.000 0.759 10 S HN 0.767 nan 8.310 nan 0.000 0.523 11 N N 0.188 118.852 118.700 -0.059 0.000 2.184 11 N HA 0.071 4.861 4.740 0.082 0.000 0.206 11 N C -0.580 174.913 175.510 -0.027 0.000 1.151 11 N CA -0.075 52.936 53.050 -0.065 0.000 0.878 11 N CB -0.275 38.159 38.487 -0.088 0.000 1.014 11 N HN 0.195 nan 8.380 nan 0.000 0.512 12 D N 1.401 121.791 120.400 -0.017 0.000 2.631 12 D HA 0.396 5.085 4.640 0.082 0.000 0.227 12 D C 0.679 177.047 176.300 0.114 0.000 1.146 12 D CA 0.656 54.682 54.000 0.045 0.000 1.009 12 D CB -0.457 40.317 40.800 -0.045 0.000 1.057 12 D HN 0.501 nan 8.370 nan 0.000 0.509 13 G N 1.401 110.304 108.800 0.171 0.000 2.760 13 G HA2 -0.303 3.706 3.960 0.082 0.000 0.246 13 G HA3 -0.303 3.706 3.960 0.082 0.000 0.246 13 G C 0.837 175.875 174.900 0.230 0.000 1.359 13 G CA -0.204 45.045 45.100 0.249 0.000 0.861 13 G HN 0.458 nan 8.290 nan 0.000 0.541 14 W N 0.469 121.933 121.300 0.273 0.000 2.364 14 W HA 0.054 4.763 4.660 0.081 0.000 0.281 14 W C 2.648 179.323 176.519 0.261 0.000 1.219 14 W CA 1.106 58.601 57.345 0.250 0.000 1.220 14 W CB -0.120 29.455 29.460 0.192 0.000 1.127 14 W HN 0.890 nan 8.180 nan 0.000 0.556 15 G N -0.128 108.937 108.800 0.441 0.000 2.470 15 G HA2 -0.178 3.832 3.960 0.082 0.000 0.220 15 G HA3 -0.178 3.832 3.960 0.082 0.000 0.220 15 G C 1.479 176.573 174.900 0.324 0.000 1.121 15 G CA 0.902 46.215 45.100 0.355 0.000 0.766 15 G HN 0.296 nan 8.290 nan 0.000 0.553 16 A N -0.870 122.091 122.820 0.236 0.000 2.218 16 A HA 0.373 4.742 4.320 0.082 0.000 0.209 16 A C 0.753 178.429 177.584 0.154 0.000 1.168 16 A CA -0.525 51.589 52.037 0.129 0.000 0.804 16 A CB -0.294 18.725 19.000 0.032 0.000 0.834 16 A HN 0.351 nan 8.150 nan 0.000 0.482 17 Y N 1.655 122.033 120.300 0.130 0.000 2.578 17 Y HA 0.206 4.806 4.550 0.083 0.000 0.339 17 Y C 1.611 177.498 175.900 -0.021 0.000 1.231 17 Y CA 0.644 58.759 58.100 0.024 0.000 1.461 17 Y CB 0.493 38.937 38.460 -0.027 0.000 1.323 17 Y HN 0.739 nan 8.280 nan 0.000 0.590 18 S N 1.062 116.338 115.700 -0.707 0.000 4.150 18 S HA -0.444 4.076 4.470 0.082 0.000 0.541 18 S C 1.310 175.753 174.600 -0.261 0.000 1.860 18 S CA 2.306 60.223 58.200 -0.472 0.000 4.226 18 S CB -2.288 60.719 63.200 -0.322 0.000 0.445 18 S HN 1.319 nan 8.310 nan 0.000 0.470 19 T N 0.935 115.322 114.554 -0.277 0.000 3.072 19 T HA 0.457 4.856 4.350 0.082 0.000 0.266 19 T C 2.240 176.737 174.700 -0.339 0.000 1.127 19 T CA 1.224 63.136 62.100 -0.313 0.000 1.107 19 T CB -1.322 67.348 68.868 -0.330 0.000 0.910 19 T HN 2.457 nan 8.240 nan 0.000 0.513 20 G N 0.682 109.274 108.800 -0.347 0.000 2.750 20 G HA2 -0.134 3.876 3.960 0.082 0.000 0.228 20 G HA3 -0.134 3.876 3.960 0.082 0.000 0.228 20 G C -0.415 174.432 174.900 -0.090 0.000 1.367 20 G CA -0.334 44.702 45.100 -0.107 0.000 0.871 20 G HN 0.637 nan 8.290 nan 0.000 0.560 21 T N 0.459 115.039 114.554 0.043 0.000 2.864 21 T HA 0.582 4.981 4.350 0.082 0.000 0.310 21 T C 1.220 175.976 174.700 0.093 0.000 1.040 21 T CA 0.491 62.660 62.100 0.115 0.000 0.977 21 T CB 1.146 70.147 68.868 0.221 0.000 0.976 21 T HN 1.361 nan 8.240 nan 0.000 0.459 22 T N -0.521 114.078 114.554 0.074 0.000 3.010 22 T HA 0.465 4.864 4.350 0.082 0.000 0.257 22 T C 1.569 176.325 174.700 0.094 0.000 1.020 22 T CA 0.316 62.461 62.100 0.075 0.000 0.938 22 T CB 0.006 68.892 68.868 0.032 0.000 1.049 22 T HN 0.823 nan 8.240 nan 0.000 0.522 23 G N 1.638 110.502 108.800 0.106 0.000 2.652 23 G HA2 -0.183 3.826 3.960 0.082 0.000 0.318 23 G HA3 -0.183 3.826 3.960 0.082 0.000 0.318 23 G C 0.874 175.801 174.900 0.046 0.000 1.295 23 G CA 0.179 45.333 45.100 0.090 0.000 0.999 23 G HN 1.222 nan 8.290 nan 0.000 0.548 24 G N -0.248 108.561 108.800 0.015 0.000 3.523 24 G HA2 0.463 4.472 3.960 0.082 0.000 0.270 24 G HA3 0.463 4.472 3.960 0.082 0.000 0.270 24 G C 1.633 176.507 174.900 -0.043 0.000 1.134 24 G CA 1.307 46.399 45.100 -0.012 0.000 0.825 24 G HN 1.728 nan 8.290 nan 0.000 0.534 25 S N 0.789 116.481 115.700 -0.013 0.000 2.402 25 S HA -0.148 4.372 4.470 0.082 0.000 0.233 25 S C 1.742 176.370 174.600 0.048 0.000 1.030 25 S CA 1.026 59.228 58.200 0.003 0.000 1.003 25 S CB -0.136 63.108 63.200 0.073 0.000 0.813 25 S HN 0.381 nan 8.310 nan 0.000 0.477 26 K N 1.733 122.156 120.400 0.039 0.000 2.476 26 K HA 0.416 4.785 4.320 0.082 0.000 0.196 26 K C 0.493 177.118 176.600 0.042 0.000 1.025 26 K CA 0.178 56.495 56.287 0.051 0.000 1.138 26 K CB -0.031 32.490 32.500 0.036 0.000 0.860 26 K HN 0.503 nan 8.250 nan 0.000 0.515 27 A N 2.087 124.921 122.820 0.023 0.000 2.565 27 A HA 0.045 4.414 4.320 0.082 0.000 0.237 27 A C 0.674 178.280 177.584 0.036 0.000 1.053 27 A CA -0.016 52.030 52.037 0.016 0.000 0.755 27 A CB 0.071 19.060 19.000 -0.019 0.000 0.980 27 A HN 0.361 nan 8.150 nan 0.000 0.506 28 S N 1.997 117.709 115.700 0.020 0.000 2.624 28 S HA 0.291 4.810 4.470 0.082 0.000 0.263 28 S C 1.451 176.049 174.600 -0.003 0.000 1.287 28 S CA -0.053 58.157 58.200 0.015 0.000 0.990 28 S CB 0.808 64.012 63.200 0.007 0.000 0.950 28 S HN 1.549 nan 8.310 nan 0.000 0.561 29 S N 1.152 116.850 115.700 -0.004 0.000 2.374 29 S HA -0.195 4.325 4.470 0.082 0.000 0.227 29 S C 1.895 176.449 174.600 -0.077 0.000 1.037 29 S CA 1.390 59.578 58.200 -0.020 0.000 1.024 29 S CB -1.529 61.663 63.200 -0.013 0.000 0.861 29 S HN 1.150 nan 8.310 nan 0.000 0.456 30 S N 1.676 117.326 115.700 -0.083 0.000 2.555 30 S HA 0.100 4.619 4.470 0.082 0.000 0.230 30 S C 0.788 175.231 174.600 -0.262 0.000 0.978 30 S CA 0.485 58.606 58.200 -0.132 0.000 0.934 30 S CB -0.705 62.456 63.200 -0.065 0.000 0.766 30 S HN 0.689 nan 8.310 nan 0.000 0.533 31 N N 0.515 119.075 118.700 -0.233 0.000 2.275 31 N HA 0.307 5.096 4.740 0.082 0.000 0.236 31 N C -1.290 174.013 175.510 -0.345 0.000 1.154 31 N CA -0.129 52.753 53.050 -0.279 0.000 0.866 31 N CB 1.323 39.796 38.487 -0.024 0.000 1.093 31 N HN 0.156 nan 8.380 nan 0.000 0.515 32 V N 1.558 121.226 119.914 -0.410 0.000 2.384 32 V HA 0.376 4.546 4.120 0.082 0.000 0.287 32 V C -0.910 175.025 176.094 -0.266 0.000 1.020 32 V CA -0.650 61.543 62.300 -0.179 0.000 0.850 32 V CB 0.236 32.078 31.823 0.032 0.000 0.987 32 V HN 0.124 nan 8.190 nan 0.000 0.436 33 Y N 1.596 121.967 120.300 0.119 0.000 2.485 33 Y HA 0.671 5.271 4.550 0.083 0.000 0.345 33 Y C 0.531 176.535 175.900 0.172 0.000 0.998 33 Y CA -0.859 57.304 58.100 0.104 0.000 1.059 33 Y CB 2.347 40.839 38.460 0.053 0.000 1.234 33 Y HN 0.459 nan 8.280 nan 0.000 0.461 34 T N 3.146 117.867 114.554 0.279 0.000 2.809 34 T HA 0.556 4.956 4.350 0.082 0.000 0.284 34 T C -0.947 173.844 174.700 0.151 0.000 0.992 34 T CA -0.732 61.494 62.100 0.210 0.000 0.957 34 T CB 0.661 69.597 68.868 0.113 0.000 0.942 34 T HN 0.555 nan 8.240 nan 0.000 0.439 35 V N 1.031 121.020 119.914 0.126 0.000 2.735 35 V HA 0.897 5.067 4.120 0.082 0.000 0.310 35 V C 0.305 176.430 176.094 0.052 0.000 1.061 35 V CA -0.725 61.620 62.300 0.076 0.000 0.913 35 V CB 2.053 33.906 31.823 0.050 0.000 1.005 35 V HN 0.862 nan 8.190 nan 0.000 0.428 36 S N 1.370 117.091 115.700 0.035 0.000 2.847 36 S HA 0.365 4.884 4.470 0.082 0.000 0.254 36 S C 0.082 174.690 174.600 0.014 0.000 1.039 36 S CA 0.130 58.343 58.200 0.021 0.000 1.113 36 S CB -0.678 62.532 63.200 0.017 0.000 1.092 36 S HN 1.382 nan 8.310 nan 0.000 0.620 37 N N 0.310 119.021 118.700 0.018 0.000 2.934 37 N HA 0.390 5.179 4.740 0.082 0.000 0.253 37 N C 0.115 175.638 175.510 0.021 0.000 1.466 37 N CA -1.138 51.922 53.050 0.017 0.000 0.858 37 N CB 0.683 39.178 38.487 0.014 0.000 1.459 37 N HN -0.109 nan 8.380 nan 0.000 0.532 38 R N -0.293 120.223 120.500 0.026 0.000 2.091 38 R HA -0.079 4.310 4.340 0.082 0.000 0.238 38 R C 0.629 176.938 176.300 0.014 0.000 1.136 38 R CA 1.711 57.830 56.100 0.031 0.000 0.959 38 R CB -0.457 29.867 30.300 0.040 0.000 0.856 38 R HN 0.587 nan 8.270 nan 0.000 0.437 39 N N 0.850 119.558 118.700 0.012 0.000 2.069 39 N HA -0.200 4.589 4.740 0.082 0.000 0.191 39 N C 1.780 177.286 175.510 -0.007 0.000 1.031 39 N CA 1.603 54.655 53.050 0.004 0.000 0.852 39 N CB -0.342 38.150 38.487 0.009 0.000 1.018 39 N HN 0.424 nan 8.380 nan 0.000 0.423 40 Q N -0.037 119.762 119.800 -0.000 0.000 2.079 40 Q HA -0.082 4.308 4.340 0.082 0.000 0.200 40 Q C 2.052 178.026 176.000 -0.043 0.000 0.974 40 Q CA 0.722 56.523 55.803 -0.005 0.000 0.840 40 Q CB -0.172 28.578 28.738 0.021 0.000 0.898 40 Q HN 0.218 nan 8.270 nan 0.000 0.430 41 L N 0.251 121.454 121.223 -0.033 0.000 1.994 41 L HA -0.158 4.231 4.340 0.082 0.000 0.208 41 L C 2.128 178.928 176.870 -0.116 0.000 1.071 41 L CA 1.541 56.342 54.840 -0.065 0.000 0.745 41 L CB -0.578 41.474 42.059 -0.010 0.000 0.892 41 L HN -0.017 nan 8.230 nan 0.000 0.431 42 V N -0.756 119.112 119.914 -0.078 0.000 2.343 42 V HA -0.271 3.899 4.120 0.082 0.000 0.247 42 V C 2.590 178.619 176.094 -0.108 0.000 1.051 42 V CA 1.853 64.103 62.300 -0.084 0.000 1.036 42 V CB -0.683 31.116 31.823 -0.041 0.000 0.654 42 V HN 0.529 nan 8.190 nan 0.000 0.451 43 S N 0.209 115.850 115.700 -0.099 0.000 2.356 43 S HA -0.187 4.333 4.470 0.082 0.000 0.223 43 S C 2.225 176.687 174.600 -0.230 0.000 1.032 43 S CA 1.471 59.606 58.200 -0.108 0.000 1.005 43 S CB -0.510 62.658 63.200 -0.054 0.000 0.867 43 S HN 0.663 nan 8.310 nan 0.000 0.449 44 A N 1.357 123.949 122.820 -0.381 0.000 1.902 44 A HA -0.003 4.366 4.320 0.082 0.000 0.217 44 A C 2.139 179.350 177.584 -0.621 0.000 1.181 44 A CA 1.182 52.687 52.037 -0.886 0.000 0.623 44 A CB -0.737 17.742 19.000 -0.867 0.000 0.818 44 A HN 0.443 nan 8.150 nan 0.000 0.443 45 L N -1.193 119.820 121.223 -0.350 0.000 2.056 45 L HA 0.070 4.460 4.340 0.082 0.000 0.207 45 L C 1.921 178.691 176.870 -0.166 0.000 1.078 45 L CA 0.716 55.413 54.840 -0.238 0.000 0.749 45 L CB -1.165 40.766 42.059 -0.213 0.000 0.901 45 L HN 0.691 nan 8.230 nan 0.000 0.433 46 G N 0.049 108.762 108.800 -0.145 0.000 2.564 46 G HA2 -0.315 3.695 3.960 0.082 0.000 0.273 46 G HA3 -0.315 3.695 3.960 0.082 0.000 0.273 46 G C -0.103 174.760 174.900 -0.061 0.000 1.242 46 G CA 0.209 45.259 45.100 -0.084 0.000 0.951 46 G HN 0.276 nan 8.290 nan 0.000 0.564 47 K N 0.471 120.849 120.400 -0.037 0.000 2.416 47 K HA 0.444 4.814 4.320 0.082 0.000 0.244 47 K C 1.633 178.221 176.600 -0.021 0.000 1.044 47 K CA -0.133 56.138 56.287 -0.026 0.000 0.972 47 K CB 0.786 33.278 32.500 -0.013 0.000 1.286 47 K HN 0.610 nan 8.250 nan 0.000 0.500 48 E N 0.402 120.595 120.200 -0.013 0.000 2.265 48 E HA -0.161 4.239 4.350 0.082 0.000 0.196 48 E C 1.401 178.000 176.600 -0.001 0.000 0.996 48 E CA 1.608 58.004 56.400 -0.007 0.000 0.832 48 E CB -0.389 29.310 29.700 -0.002 0.000 0.756 48 E HN 0.699 nan 8.360 nan 0.000 0.491 49 T N -0.454 114.100 114.554 0.001 0.000 3.072 49 T HA -0.084 4.315 4.350 0.082 0.000 0.266 49 T C 1.122 175.828 174.700 0.009 0.000 1.127 49 T CA 0.326 62.430 62.100 0.006 0.000 1.107 49 T CB -0.258 68.614 68.868 0.007 0.000 0.910 49 T HN -0.111 nan 8.240 nan 0.000 0.513 50 N N 2.901 121.604 118.700 0.005 0.000 3.050 50 N HA 0.082 4.872 4.740 0.082 0.000 0.289 50 N C 1.061 176.581 175.510 0.017 0.000 1.209 50 N CA 0.180 53.237 53.050 0.012 0.000 1.154 50 N CB 0.046 38.532 38.487 -0.002 0.000 1.444 50 N HN 0.555 nan 8.380 nan 0.000 0.529 51 T N -3.032 111.534 114.554 0.021 0.000 3.060 51 T HA 0.043 4.442 4.350 0.082 0.000 0.249 51 T C 0.566 175.283 174.700 0.028 0.000 1.079 51 T CA -0.302 61.812 62.100 0.023 0.000 1.013 51 T CB -0.564 68.316 68.868 0.021 0.000 0.975 51 T HN 0.261 nan 8.240 nan 0.000 0.518 52 T N 3.054 117.629 114.554 0.034 0.000 2.946 52 T HA 0.252 4.652 4.350 0.082 0.000 0.311 52 T C -2.715 172.010 174.700 0.040 0.000 1.063 52 T CA -1.268 60.854 62.100 0.036 0.000 1.139 52 T CB -0.034 68.860 68.868 0.043 0.000 0.994 52 T HN 0.077 nan 8.240 nan 0.000 0.547 53 P HA 0.096 nan 4.420 nan 0.000 0.261 53 P C -0.191 177.131 177.300 0.037 0.000 1.183 53 P CA 0.165 63.282 63.100 0.029 0.000 0.761 53 P CB 0.192 31.905 31.700 0.021 0.000 0.785 54 K N 3.092 123.517 120.400 0.042 0.000 2.469 54 K HA 0.660 5.029 4.320 0.082 0.000 0.254 54 K C -1.385 175.230 176.600 0.026 0.000 0.939 54 K CA -0.917 55.420 56.287 0.083 0.000 0.812 54 K CB 1.771 34.387 32.500 0.194 0.000 1.301 54 K HN 0.196 nan 8.250 nan 0.000 0.433 55 I N 3.039 123.620 120.570 0.018 0.000 2.465 55 I HA 0.405 4.624 4.170 0.082 0.000 0.291 55 I C -0.758 175.350 176.117 -0.015 0.000 1.014 55 I CA -1.026 60.204 61.300 -0.116 0.000 1.093 55 I CB 1.832 39.659 38.000 -0.288 0.000 1.267 55 I HN 0.512 nan 8.210 nan 0.000 0.431 56 I N 6.367 126.869 120.570 -0.113 0.000 2.411 56 I HA 0.299 4.518 4.170 0.082 0.000 0.284 56 I C -1.137 174.908 176.117 -0.121 0.000 1.012 56 I CA -0.550 60.749 61.300 -0.003 0.000 1.119 56 I CB 1.139 39.138 38.000 -0.003 0.000 1.261 56 I HN 0.386 nan 8.210 nan 0.000 0.448 57 Y N 6.418 126.760 120.300 0.069 0.000 2.350 57 Y HA 0.452 5.052 4.550 0.082 0.000 0.340 57 Y C 0.360 176.278 175.900 0.031 0.000 1.006 57 Y CA -0.445 57.679 58.100 0.040 0.000 1.166 57 Y CB 0.953 39.436 38.460 0.037 0.000 1.168 57 Y HN 0.367 nan 8.280 nan 0.000 0.502 58 I N 4.630 125.279 120.570 0.132 0.000 2.342 58 I HA 0.205 4.425 4.170 0.082 0.000 0.291 58 I C -0.092 176.058 176.117 0.055 0.000 1.010 58 I CA -0.512 60.830 61.300 0.069 0.000 1.308 58 I CB 0.990 38.996 38.000 0.010 0.000 1.400 58 I HN 0.467 nan 8.210 nan 0.000 0.488 59 K N 5.832 126.257 120.400 0.042 0.000 2.367 59 K HA 0.557 4.926 4.320 0.082 0.000 0.263 59 K C 0.249 176.846 176.600 -0.004 0.000 1.000 59 K CA 0.031 56.330 56.287 0.019 0.000 0.891 59 K CB 1.125 33.639 32.500 0.024 0.000 1.117 59 K HN 0.863 nan 8.250 nan 0.000 0.443 60 G N 2.105 110.892 108.800 -0.021 0.000 2.553 60 G HA2 -0.251 3.758 3.960 0.082 0.000 0.242 60 G HA3 -0.251 3.758 3.960 0.082 0.000 0.242 60 G C -0.671 174.200 174.900 -0.050 0.000 1.277 60 G CA -0.462 44.619 45.100 -0.032 0.000 0.910 60 G HN 0.522 nan 8.290 nan 0.000 0.576 61 T N 1.089 115.616 114.554 -0.045 0.000 2.744 61 T HA 0.585 4.985 4.350 0.082 0.000 0.291 61 T C 0.431 175.107 174.700 -0.040 0.000 0.957 61 T CA -0.010 62.056 62.100 -0.057 0.000 1.002 61 T CB 0.713 69.552 68.868 -0.049 0.000 0.919 61 T HN 0.542 nan 8.240 nan 0.000 0.468 62 I N 3.511 124.051 120.570 -0.049 0.000 2.330 62 I HA 0.221 4.440 4.170 0.082 0.000 0.286 62 I C -0.004 176.106 176.117 -0.011 0.000 1.025 62 I CA -0.761 60.529 61.300 -0.017 0.000 1.197 62 I CB 1.039 39.043 38.000 0.007 0.000 1.358 62 I HN 0.476 nan 8.210 nan 0.000 0.467 63 D N 7.061 127.463 120.400 0.003 0.000 2.295 63 D HA 0.188 4.878 4.640 0.082 0.000 0.248 63 D C 0.709 177.033 176.300 0.041 0.000 1.154 63 D CA -0.225 53.784 54.000 0.016 0.000 0.857 63 D CB 1.187 41.994 40.800 0.012 0.000 1.117 63 D HN 0.341 nan 8.370 nan 0.000 0.468 64 M N 2.170 121.805 119.600 0.057 0.000 2.514 64 M HA 0.027 4.556 4.480 0.082 0.000 0.258 64 M C 0.400 176.760 176.300 0.100 0.000 1.119 64 M CA 0.296 55.642 55.300 0.077 0.000 1.111 64 M CB -0.339 32.312 32.600 0.085 0.000 1.390 64 M HN 0.314 nan 8.290 nan 0.000 0.475 65 N N 2.465 121.237 118.700 0.121 0.000 3.254 65 N HA 0.198 4.988 4.740 0.082 0.000 0.308 65 N C -0.556 175.028 175.510 0.125 0.000 1.281 65 N CA 0.116 53.288 53.050 0.203 0.000 1.212 65 N CB 0.423 39.069 38.487 0.265 0.000 1.478 65 N HN 0.129 nan 8.380 nan 0.000 0.548 66 V N -1.963 118.011 119.914 0.100 0.000 3.049 66 V HA 0.495 4.664 4.120 0.082 0.000 0.309 66 V C -0.198 175.923 176.094 0.046 0.000 1.148 66 V CA -1.252 61.075 62.300 0.046 0.000 0.990 66 V CB 2.112 33.953 31.823 0.031 0.000 1.039 66 V HN 0.122 nan 8.190 nan 0.000 0.430 67 D N 0.807 121.216 120.400 0.015 0.000 2.440 67 D HA 0.208 4.897 4.640 0.082 0.000 0.269 67 D C 0.492 176.804 176.300 0.020 0.000 1.249 67 D CA -0.103 53.907 54.000 0.018 0.000 1.055 67 D CB 0.283 41.080 40.800 -0.005 0.000 1.104 67 D HN 0.506 nan 8.370 nan 0.000 0.561 68 D N -1.423 118.987 120.400 0.018 0.000 2.348 68 D HA -0.055 4.634 4.640 0.082 0.000 0.216 68 D C 0.403 176.709 176.300 0.010 0.000 0.970 68 D CA 0.499 54.508 54.000 0.016 0.000 0.889 68 D CB -0.180 40.629 40.800 0.015 0.000 0.912 68 D HN 0.314 nan 8.370 nan 0.000 0.524 69 N N 0.226 118.929 118.700 0.006 0.000 2.235 69 N HA 0.118 4.908 4.740 0.082 0.000 0.209 69 N C 0.639 176.150 175.510 0.002 0.000 1.122 69 N CA -0.042 53.010 53.050 0.003 0.000 0.845 69 N CB 1.081 39.567 38.487 -0.001 0.000 1.004 69 N HN 0.138 nan 8.380 nan 0.000 0.499 70 L N -0.740 120.486 121.223 0.005 0.000 4.496 70 L HA -0.269 4.120 4.340 0.082 0.000 0.419 70 L C -0.241 176.628 176.870 -0.002 0.000 1.139 70 L CA 0.911 55.754 54.840 0.005 0.000 0.975 70 L CB -1.651 40.412 42.059 0.006 0.000 2.099 70 L HN 0.107 nan 8.230 nan 0.000 0.818 71 K N 1.309 121.704 120.400 -0.008 0.000 2.322 71 K HA 0.341 4.710 4.320 0.082 0.000 0.283 71 K C -2.079 174.505 176.600 -0.027 0.000 1.042 71 K CA -1.702 54.574 56.287 -0.019 0.000 0.958 71 K CB 0.541 33.025 32.500 -0.026 0.000 0.984 71 K HN -0.173 nan 8.250 nan 0.000 0.473 72 P HA -0.002 nan 4.420 nan 0.000 0.265 72 P C -0.829 176.423 177.300 -0.080 0.000 1.193 72 P CA 0.306 63.386 63.100 -0.033 0.000 0.765 72 P CB 0.485 32.168 31.700 -0.029 0.000 0.823 73 L N 2.366 123.526 121.223 -0.104 0.000 2.346 73 L HA 0.770 5.159 4.340 0.082 0.000 0.276 73 L C 0.953 177.637 176.870 -0.311 0.000 1.006 73 L CA -0.285 54.384 54.840 -0.284 0.000 0.817 73 L CB 2.105 43.897 42.059 -0.446 0.000 1.272 73 L HN 0.472 nan 8.230 nan 0.000 0.421 74 G N 0.710 109.236 108.800 -0.458 0.000 3.211 74 G HA2 0.385 4.394 3.960 0.082 0.000 0.262 74 G HA3 0.385 4.394 3.960 0.082 0.000 0.262 74 G C 0.419 174.846 174.900 -0.787 0.000 1.352 74 G CA -0.679 44.084 45.100 -0.562 0.000 1.004 74 G HN 0.569 nan 8.290 nan 0.000 0.559 75 L N -0.160 120.500 121.223 -0.939 0.000 1.978 75 L HA -0.176 4.213 4.340 0.082 0.000 0.218 75 L C 2.415 179.242 176.870 -0.073 0.000 1.075 75 L CA 1.665 56.187 54.840 -0.530 0.000 0.767 75 L CB -0.120 41.809 42.059 -0.216 0.000 0.890 75 L HN 0.431 nan 8.230 nan 0.000 0.434 76 N N -0.091 118.558 118.700 -0.085 0.000 2.453 76 N HA -0.160 4.630 4.740 0.082 0.000 0.183 76 N C 1.264 176.754 175.510 -0.033 0.000 1.041 76 N CA 1.223 54.274 53.050 0.002 0.000 0.900 76 N CB -0.292 38.188 38.487 -0.011 0.000 0.961 76 N HN 0.514 nan 8.380 nan 0.000 0.443 77 D N -0.437 119.862 120.400 -0.169 0.000 2.162 77 D HA -0.087 4.602 4.640 0.082 0.000 0.203 77 D C 1.149 177.369 176.300 -0.133 0.000 0.967 77 D CA 0.861 54.725 54.000 -0.227 0.000 0.840 77 D CB -0.013 40.528 40.800 -0.433 0.000 0.972 77 D HN 0.329 nan 8.370 nan 0.000 0.482 78 Y N 0.971 121.320 120.300 0.082 0.000 2.490 78 Y HA 0.118 4.717 4.550 0.083 0.000 0.285 78 Y C 1.140 177.114 175.900 0.124 0.000 1.117 78 Y CA -0.169 58.026 58.100 0.158 0.000 1.262 78 Y CB -0.105 38.562 38.460 0.344 0.000 1.043 78 Y HN -0.258 nan 8.280 nan 0.000 0.553 79 K N 2.378 122.988 120.400 0.350 0.000 2.447 79 K HA -0.071 4.298 4.320 0.082 0.000 0.281 79 K C -0.535 176.120 176.600 0.092 0.000 1.031 79 K CA 0.057 56.486 56.287 0.236 0.000 1.019 79 K CB 0.142 32.869 32.500 0.378 0.000 0.918 79 K HN 0.112 nan 8.250 nan 0.000 0.476 80 D N 5.306 125.698 120.400 -0.015 0.000 2.455 80 D HA -0.002 4.687 4.640 0.082 0.000 0.241 80 D C -1.399 174.963 176.300 0.103 0.000 1.138 80 D CA -1.416 52.601 54.000 0.028 0.000 0.877 80 D CB 1.025 41.819 40.800 -0.010 0.000 1.187 80 D HN 0.316 nan 8.370 nan 0.000 0.451 81 P HA -0.181 nan 4.420 nan 0.000 0.218 81 P C 0.328 177.679 177.300 0.085 0.000 1.146 81 P CA 1.300 64.445 63.100 0.076 0.000 0.813 81 P CB 0.161 31.892 31.700 0.052 0.000 0.778 82 E N -2.458 117.802 120.200 0.099 0.000 2.447 82 E HA -0.038 4.361 4.350 0.082 0.000 0.195 82 E C 0.265 176.952 176.600 0.146 0.000 1.028 82 E CA -0.290 56.170 56.400 0.100 0.000 0.876 82 E CB -0.097 29.658 29.700 0.091 0.000 0.885 82 E HN 0.276 nan 8.360 nan 0.000 0.500 83 Y N 1.730 122.065 120.300 0.058 0.000 2.319 83 Y HA 0.209 4.807 4.550 0.081 0.000 0.328 83 Y C -0.821 175.146 175.900 0.112 0.000 1.133 83 Y CA -0.403 57.754 58.100 0.094 0.000 1.265 83 Y CB 0.881 39.378 38.460 0.063 0.000 1.218 83 Y HN -0.215 nan 8.280 nan 0.000 0.508 84 D N 5.059 125.081 120.400 -0.630 0.000 2.890 84 D HA 0.125 4.814 4.640 0.082 0.000 0.233 84 D C 0.019 175.929 176.300 -0.649 0.000 1.306 84 D CA -0.556 53.137 54.000 -0.511 0.000 0.929 84 D CB 1.202 41.880 40.800 -0.203 0.000 1.512 84 D HN 0.545 nan 8.370 nan 0.000 0.568 85 L N 3.976 124.869 121.223 -0.551 0.000 2.013 85 L HA -0.040 4.349 4.340 0.082 0.000 0.212 85 L C 1.542 178.282 176.870 -0.216 0.000 1.073 85 L CA 2.316 56.972 54.840 -0.307 0.000 0.753 85 L CB -0.649 41.330 42.059 -0.133 0.000 0.890 85 L HN 0.745 nan 8.230 nan 0.000 0.432 86 D N -0.911 119.369 120.400 -0.202 0.000 2.104 86 D HA -0.244 4.445 4.640 0.082 0.000 0.194 86 D C 2.081 178.293 176.300 -0.148 0.000 0.994 86 D CA 1.768 55.663 54.000 -0.174 0.000 0.830 86 D CB 0.004 40.725 40.800 -0.131 0.000 0.959 86 D HN 0.379 nan 8.370 nan 0.000 0.452 87 K N -1.247 119.066 120.400 -0.145 0.000 2.103 87 K HA -0.133 4.236 4.320 0.082 0.000 0.204 87 K C 2.073 178.571 176.600 -0.170 0.000 1.052 87 K CA 0.718 56.917 56.287 -0.146 0.000 0.945 87 K CB -0.307 32.116 32.500 -0.129 0.000 0.722 87 K HN 0.268 nan 8.250 nan 0.000 0.443 88 Y N 2.017 122.187 120.300 -0.216 0.000 2.128 88 Y HA -0.241 4.358 4.550 0.082 0.000 0.284 88 Y C 1.849 177.708 175.900 -0.069 0.000 1.154 88 Y CA 1.474 59.525 58.100 -0.082 0.000 1.149 88 Y CB -0.222 38.321 38.460 0.139 0.000 0.976 88 Y HN -0.073 nan 8.280 nan 0.000 0.505 89 L N 0.076 121.362 121.223 0.105 0.000 2.046 89 L HA -0.256 4.133 4.340 0.082 0.000 0.208 89 L C 2.617 179.480 176.870 -0.013 0.000 1.077 89 L CA 1.848 56.711 54.840 0.038 0.000 0.747 89 L CB -0.561 41.355 42.059 -0.238 0.000 0.896 89 L HN 0.158 nan 8.230 nan 0.000 0.432 90 K N 0.054 120.379 120.400 -0.124 0.000 2.057 90 K HA -0.164 4.206 4.320 0.082 0.000 0.206 90 K C 2.160 178.614 176.600 -0.243 0.000 1.050 90 K CA 1.221 57.426 56.287 -0.136 0.000 0.935 90 K CB -0.056 32.367 32.500 -0.129 0.000 0.715 90 K HN 0.279 nan 8.250 nan 0.000 0.439 91 A N 0.135 122.658 122.820 -0.496 0.000 1.902 91 A HA -0.148 4.221 4.320 0.082 0.000 0.217 91 A C 1.105 178.117 177.584 -0.952 0.000 1.181 91 A CA 1.304 52.823 52.037 -0.863 0.000 0.623 91 A CB -0.420 17.680 19.000 -1.500 0.000 0.818 91 A HN 0.413 nan 8.150 nan 0.000 0.443 92 Y N -0.207 119.805 120.300 -0.481 0.000 2.584 92 Y HA 0.238 4.837 4.550 0.082 0.000 0.254 92 Y C 0.254 175.891 175.900 -0.438 0.000 1.177 92 Y CA -1.660 56.054 58.100 -0.643 0.000 1.216 92 Y CB -0.235 37.780 38.460 -0.743 0.000 1.172 92 Y HN 0.182 nan 8.280 nan 0.000 0.529 93 D N 2.644 122.900 120.400 -0.240 0.000 2.502 93 D HA -0.039 4.651 4.640 0.082 0.000 0.249 93 D C -1.704 174.446 176.300 -0.249 0.000 1.188 93 D CA -1.092 52.649 54.000 -0.431 0.000 0.890 93 D CB 1.433 42.186 40.800 -0.078 0.000 1.140 93 D HN 0.098 nan 8.370 nan 0.000 0.505 94 P HA -0.175 nan 4.420 nan 0.000 0.218 94 P C 1.447 178.747 177.300 0.000 0.000 1.146 94 P CA 0.978 64.046 63.100 -0.053 0.000 0.820 94 P CB 0.182 31.853 31.700 -0.047 0.000 0.778 95 S N -1.282 114.400 115.700 -0.030 0.000 2.383 95 S HA -0.159 4.361 4.470 0.082 0.000 0.229 95 S C 1.775 176.387 174.600 0.021 0.000 1.030 95 S CA 2.284 60.485 58.200 0.003 0.000 1.002 95 S CB -0.914 62.288 63.200 0.004 0.000 0.829 95 S HN 0.354 nan 8.310 nan 0.000 0.467 96 T N -3.890 110.691 114.554 0.045 0.000 2.987 96 T HA 0.128 4.527 4.350 0.082 0.000 0.248 96 T C 1.590 176.366 174.700 0.127 0.000 0.997 96 T CA 0.002 62.142 62.100 0.066 0.000 1.013 96 T CB -0.607 68.298 68.868 0.062 0.000 1.077 96 T HN 0.596 nan 8.240 nan 0.000 0.483 97 W N 2.909 124.184 121.300 -0.041 0.000 2.640 97 W HA 0.322 5.031 4.660 0.082 0.000 0.268 97 W C 1.129 177.654 176.519 0.009 0.000 1.263 97 W CA 0.940 58.286 57.345 0.002 0.000 1.344 97 W CB -0.161 29.330 29.460 0.051 0.000 1.093 97 W HN 0.587 nan 8.180 nan 0.000 0.603 98 G N 1.745 110.591 108.800 0.078 0.000 2.562 98 G HA2 -0.357 3.652 3.960 0.082 0.000 0.250 98 G HA3 -0.357 3.652 3.960 0.082 0.000 0.250 98 G C 0.398 175.348 174.900 0.082 0.000 1.269 98 G CA 0.446 45.546 45.100 0.000 0.000 0.919 98 G HN 0.235 nan 8.290 nan 0.000 0.574 99 K N 0.793 121.197 120.400 0.007 0.000 2.373 99 K HA 0.119 4.489 4.320 0.082 0.000 0.202 99 K C 1.121 177.726 176.600 0.008 0.000 1.025 99 K CA 0.369 56.681 56.287 0.041 0.000 1.115 99 K CB 0.253 32.755 32.500 0.003 0.000 0.858 99 K HN 0.671 nan 8.250 nan 0.000 0.525 100 K N 1.448 121.805 120.400 -0.071 0.000 2.319 100 K HA 0.075 4.444 4.320 0.082 0.000 0.265 100 K C -0.202 176.516 176.600 0.197 0.000 1.000 100 K CA -0.389 55.859 56.287 -0.064 0.000 0.943 100 K CB 0.820 33.160 32.500 -0.268 0.000 0.950 100 K HN -0.078 nan 8.250 nan 0.000 0.485 101 E N 2.250 122.531 120.200 0.134 0.000 2.415 101 E HA 0.055 4.454 4.350 0.082 0.000 0.263 101 E C -2.032 174.740 176.600 0.288 0.000 0.995 101 E CA -1.938 54.537 56.400 0.125 0.000 0.915 101 E CB 0.333 30.049 29.700 0.026 0.000 0.951 101 E HN 0.351 nan 8.360 nan 0.000 0.449 102 P HA -0.065 nan 4.420 nan 0.000 0.262 102 P C -1.185 175.964 177.300 -0.252 0.000 1.182 102 P CA 0.444 63.174 63.100 -0.617 0.000 0.761 102 P CB 0.737 31.686 31.700 -1.252 0.000 0.795 103 S N 1.406 117.087 115.700 -0.032 0.000 2.625 103 S HA 0.854 5.374 4.470 0.082 0.000 0.271 103 S C -0.088 174.663 174.600 0.251 0.000 1.161 103 S CA -0.139 58.151 58.200 0.149 0.000 0.820 103 S CB 1.490 64.835 63.200 0.242 0.000 1.137 103 S HN 0.858 nan 8.310 nan 0.000 0.470 104 G N 0.668 109.589 108.800 0.203 0.000 2.587 104 G HA2 -0.100 3.910 3.960 0.082 0.000 0.212 104 G HA3 -0.100 3.910 3.960 0.082 0.000 0.212 104 G C 0.535 175.536 174.900 0.169 0.000 1.327 104 G CA 0.268 45.483 45.100 0.190 0.000 0.898 104 G HN 1.414 nan 8.290 nan 0.000 0.551 105 T N 0.639 115.272 114.554 0.131 0.000 2.652 105 T HA -0.147 4.253 4.350 0.082 0.000 0.267 105 T C 2.405 177.206 174.700 0.168 0.000 1.039 105 T CA 2.225 64.395 62.100 0.116 0.000 1.153 105 T CB -0.300 68.611 68.868 0.071 0.000 0.863 105 T HN 0.509 nan 8.240 nan 0.000 0.428 106 Q N 0.475 120.384 119.800 0.182 0.000 2.079 106 Q HA -0.077 4.313 4.340 0.082 0.000 0.200 106 Q C 2.435 178.769 176.000 0.556 0.000 0.974 106 Q CA 1.375 57.373 55.803 0.325 0.000 0.840 106 Q CB -0.468 28.371 28.738 0.168 0.000 0.898 106 Q HN 0.521 nan 8.270 nan 0.000 0.430 107 E N 1.362 121.854 120.200 0.487 0.000 2.077 107 E HA -0.176 4.223 4.350 0.082 0.000 0.193 107 E C 1.630 178.376 176.600 0.243 0.000 0.989 107 E CA 1.499 58.125 56.400 0.377 0.000 0.800 107 E CB -0.001 29.708 29.700 0.014 0.000 0.746 107 E HN 0.392 nan 8.360 nan 0.000 0.452 108 E N -0.203 120.107 120.200 0.182 0.000 2.077 108 E HA -0.175 4.224 4.350 0.082 0.000 0.193 108 E C 2.023 178.685 176.600 0.104 0.000 0.989 108 E CA 1.030 57.500 56.400 0.117 0.000 0.800 108 E CB -0.225 29.534 29.700 0.098 0.000 0.746 108 E HN 0.400 nan 8.360 nan 0.000 0.452 109 A N 1.504 124.421 122.820 0.162 0.000 1.930 109 A HA -0.175 4.194 4.320 0.082 0.000 0.217 109 A C 2.105 179.706 177.584 0.029 0.000 1.175 109 A CA 1.180 53.303 52.037 0.143 0.000 0.627 109 A CB -0.378 18.773 19.000 0.251 0.000 0.815 109 A HN 0.054 nan 8.150 nan 0.000 0.443 110 R N -0.271 120.292 120.500 0.105 0.000 2.081 110 R HA -0.117 4.272 4.340 0.082 0.000 0.235 110 R C 2.312 178.458 176.300 -0.257 0.000 1.131 110 R CA 1.452 57.400 56.100 -0.252 0.000 0.960 110 R CB -0.419 29.908 30.300 0.046 0.000 0.856 110 R HN 0.440 nan 8.270 nan 0.000 0.436 111 A N 1.213 123.993 122.820 -0.066 0.000 1.902 111 A HA -0.163 4.206 4.320 0.082 0.000 0.217 111 A C 2.205 179.726 177.584 -0.106 0.000 1.181 111 A CA 1.331 53.332 52.037 -0.061 0.000 0.623 111 A CB -0.437 18.563 19.000 -0.001 0.000 0.818 111 A HN 0.345 nan 8.150 nan 0.000 0.443 112 R N -0.315 120.120 120.500 -0.107 0.000 2.081 112 R HA -0.073 4.316 4.340 0.082 0.000 0.235 112 R C 2.527 178.707 176.300 -0.200 0.000 1.131 112 R CA 1.507 57.544 56.100 -0.105 0.000 0.960 112 R CB -0.403 29.863 30.300 -0.057 0.000 0.856 112 R HN 0.525 nan 8.270 nan 0.000 0.436 113 S N 1.001 116.449 115.700 -0.420 0.000 2.370 113 S HA -0.224 4.295 4.470 0.082 0.000 0.226 113 S C 1.897 176.120 174.600 -0.628 0.000 1.033 113 S CA 1.199 58.923 58.200 -0.794 0.000 1.011 113 S CB -0.213 61.877 63.200 -1.849 0.000 0.852 113 S HN 0.384 nan 8.310 nan 0.000 0.457 114 Q N 1.207 120.748 119.800 -0.431 0.000 2.084 114 Q HA -0.155 4.235 4.340 0.082 0.000 0.202 114 Q C 1.827 177.847 176.000 0.033 0.000 0.978 114 Q CA 1.322 57.113 55.803 -0.021 0.000 0.844 114 Q CB -0.122 28.607 28.738 -0.015 0.000 0.898 114 Q HN 0.473 nan 8.270 nan 0.000 0.426 115 K N 0.129 120.514 120.400 -0.025 0.000 2.147 115 K HA -0.113 4.256 4.320 0.082 0.000 0.205 115 K C 1.847 178.457 176.600 0.016 0.000 1.049 115 K CA 1.240 57.535 56.287 0.013 0.000 0.936 115 K CB -0.047 32.453 32.500 -0.001 0.000 0.722 115 K HN 0.255 nan 8.250 nan 0.000 0.446 116 N N 1.228 119.926 118.700 -0.003 0.000 2.120 116 N HA -0.216 4.573 4.740 0.082 0.000 0.188 116 N C 1.824 177.333 175.510 -0.002 0.000 1.024 116 N CA 1.247 54.332 53.050 0.057 0.000 0.852 116 N CB -0.212 38.349 38.487 0.124 0.000 1.003 116 N HN 0.338 nan 8.380 nan 0.000 0.424 117 Q N 1.118 120.777 119.800 -0.236 0.000 2.083 117 Q HA -0.071 4.318 4.340 0.082 0.000 0.198 117 Q C 1.990 177.825 176.000 -0.275 0.000 0.969 117 Q CA 1.185 56.557 55.803 -0.719 0.000 0.838 117 Q CB 0.053 28.365 28.738 -0.709 0.000 0.900 117 Q HN 0.211 nan 8.270 nan 0.000 0.436 118 K N -0.067 120.319 120.400 -0.023 0.000 2.074 118 K HA -0.215 4.155 4.320 0.082 0.000 0.209 118 K C 1.883 178.481 176.600 -0.003 0.000 1.048 118 K CA 1.345 57.662 56.287 0.051 0.000 0.926 118 K CB -0.279 32.335 32.500 0.190 0.000 0.713 118 K HN 0.316 nan 8.250 nan 0.000 0.444 119 A N 1.244 124.072 122.820 0.013 0.000 1.978 119 A HA -0.153 4.216 4.320 0.082 0.000 0.220 119 A C 1.958 179.563 177.584 0.034 0.000 1.170 119 A CA 1.263 53.320 52.037 0.033 0.000 0.636 119 A CB -0.260 18.771 19.000 0.053 0.000 0.810 119 A HN 0.236 nan 8.150 nan 0.000 0.448 120 R N -0.742 119.776 120.500 0.030 0.000 2.105 120 R HA 0.019 4.409 4.340 0.082 0.000 0.214 120 R C 2.176 178.487 176.300 0.018 0.000 1.091 120 R CA 1.581 57.721 56.100 0.065 0.000 1.007 120 R CB -1.459 28.951 30.300 0.183 0.000 0.912 120 R HN 0.622 nan 8.270 nan 0.000 0.450 121 V N -1.702 118.164 119.914 -0.079 0.000 2.878 121 V HA 0.219 4.389 4.120 0.082 0.000 0.250 121 V C 1.280 177.339 176.094 -0.058 0.000 1.075 121 V CA 0.432 62.661 62.300 -0.118 0.000 1.096 121 V CB -0.273 31.342 31.823 -0.347 0.000 0.724 121 V HN 0.041 nan 8.190 nan 0.000 0.467 122 M N 1.488 121.057 119.600 -0.052 0.000 2.157 122 M HA 0.626 5.156 4.480 0.082 0.000 0.354 122 M C -1.441 174.891 176.300 0.054 0.000 1.170 122 M CA -0.191 55.132 55.300 0.039 0.000 1.060 122 M CB 1.550 34.190 32.600 0.068 0.000 1.615 122 M HN 0.120 nan 8.290 nan 0.000 0.460 123 V N 4.151 124.110 119.914 0.075 0.000 2.760 123 V HA 0.373 4.542 4.120 0.082 0.000 0.309 123 V C -1.056 175.021 176.094 -0.028 0.000 1.077 123 V CA -0.931 61.370 62.300 0.002 0.000 0.910 123 V CB 2.417 34.212 31.823 -0.047 0.000 1.008 123 V HN 0.744 nan 8.190 nan 0.000 0.424 124 D N 3.932 124.305 120.400 -0.045 0.000 2.256 124 D HA 0.419 5.109 4.640 0.082 0.000 0.250 124 D C -0.322 175.915 176.300 -0.105 0.000 1.093 124 D CA -0.179 53.793 54.000 -0.046 0.000 0.882 124 D CB 1.420 42.206 40.800 -0.022 0.000 1.185 124 D HN 0.151 nan 8.370 nan 0.000 0.437 125 I N 4.367 124.880 120.570 -0.096 0.000 2.312 125 I HA 0.237 4.456 4.170 0.082 0.000 0.290 125 I C -2.021 174.065 176.117 -0.051 0.000 1.008 125 I CA -2.588 58.643 61.300 -0.116 0.000 1.226 125 I CB 0.659 38.595 38.000 -0.107 0.000 1.371 125 I HN 0.032 nan 8.210 nan 0.000 0.468 126 P HA 0.227 nan 4.420 nan 0.000 0.276 126 P C -0.378 176.923 177.300 0.002 0.000 1.261 126 P CA -0.480 62.607 63.100 -0.021 0.000 0.800 126 P CB 0.871 32.555 31.700 -0.027 0.000 1.066 127 A N 1.300 124.130 122.820 0.017 0.000 2.520 127 A HA 0.080 4.449 4.320 0.082 0.000 0.235 127 A C 0.632 178.236 177.584 0.033 0.000 1.065 127 A CA 0.062 52.119 52.037 0.034 0.000 0.764 127 A CB -1.088 17.934 19.000 0.036 0.000 1.002 127 A HN 0.748 nan 8.150 nan 0.000 0.502 128 N N 0.052 118.779 118.700 0.045 0.000 2.726 128 N HA -0.124 4.665 4.740 0.082 0.000 0.253 128 N C -0.668 174.862 175.510 0.033 0.000 1.059 128 N CA 1.489 54.564 53.050 0.041 0.000 0.701 128 N CB -1.584 36.923 38.487 0.032 0.000 0.899 128 N HN 0.717 nan 8.380 nan 0.000 0.548 129 T N 0.550 115.125 114.554 0.036 0.000 2.881 129 T HA 0.437 4.836 4.350 0.082 0.000 0.290 129 T C 0.089 174.801 174.700 0.020 0.000 1.000 129 T CA -0.318 61.792 62.100 0.017 0.000 0.978 129 T CB 2.192 71.059 68.868 -0.003 0.000 0.997 129 T HN 0.033 nan 8.240 nan 0.000 0.443 130 T N 3.815 118.359 114.554 -0.016 0.000 2.770 130 T HA 0.597 4.996 4.350 0.082 0.000 0.283 130 T C -0.164 174.488 174.700 -0.080 0.000 0.988 130 T CA -0.474 61.604 62.100 -0.037 0.000 0.957 130 T CB 0.299 69.121 68.868 -0.077 0.000 0.930 130 T HN 0.427 nan 8.240 nan 0.000 0.443 131 I N 4.164 124.715 120.570 -0.032 0.000 2.382 131 I HA 0.588 4.808 4.170 0.082 0.000 0.286 131 I C -0.220 175.878 176.117 -0.032 0.000 1.002 131 I CA -1.162 60.124 61.300 -0.022 0.000 1.135 131 I CB 1.540 39.596 38.000 0.094 0.000 1.288 131 I HN 0.359 nan 8.210 nan 0.000 0.448 132 V N 2.087 121.937 119.914 -0.107 0.000 2.876 132 V HA 0.856 5.026 4.120 0.082 0.000 0.312 132 V C 0.189 176.267 176.094 -0.027 0.000 1.085 132 V CA -0.687 61.562 62.300 -0.086 0.000 0.945 132 V CB 1.520 33.267 31.823 -0.127 0.000 1.017 132 V HN 0.757 nan 8.190 nan 0.000 0.428 133 G N 1.831 110.613 108.800 -0.030 0.000 2.380 133 G HA2 0.459 4.469 3.960 0.082 0.000 0.262 133 G HA3 0.459 4.469 3.960 0.082 0.000 0.262 133 G C -0.002 174.927 174.900 0.049 0.000 1.243 133 G CA -0.217 44.873 45.100 -0.017 0.000 0.865 133 G HN 0.937 nan 8.290 nan 0.000 0.513 134 S N 0.889 116.638 115.700 0.082 0.000 2.513 134 S HA 0.656 5.175 4.470 0.082 0.000 0.276 134 S C 1.005 175.614 174.600 0.015 0.000 1.254 134 S CA 0.573 58.822 58.200 0.080 0.000 1.053 134 S CB 0.894 64.139 63.200 0.075 0.000 0.958 134 S HN 1.768 nan 8.310 nan 0.000 0.491 135 G N 2.763 111.565 108.800 0.003 0.000 2.598 135 G HA2 -0.271 3.738 3.960 0.082 0.000 0.244 135 G HA3 -0.271 3.738 3.960 0.082 0.000 0.244 135 G C 0.610 175.494 174.900 -0.027 0.000 1.302 135 G CA 0.210 45.300 45.100 -0.017 0.000 0.903 135 G HN 1.135 nan 8.290 nan 0.000 0.575 136 T N -2.387 112.149 114.554 -0.030 0.000 3.054 136 T HA 0.262 4.661 4.350 0.082 0.000 0.255 136 T C 1.079 175.755 174.700 -0.041 0.000 1.035 136 T CA 1.064 63.143 62.100 -0.034 0.000 0.941 136 T CB -0.045 68.807 68.868 -0.026 0.000 1.026 136 T HN 1.380 nan 8.240 nan 0.000 0.533 137 N N 1.101 119.774 118.700 -0.045 0.000 2.299 137 N HA 0.334 5.123 4.740 0.082 0.000 0.246 137 N C -0.057 175.409 175.510 -0.074 0.000 1.254 137 N CA -0.465 52.552 53.050 -0.054 0.000 0.879 137 N CB 0.271 38.734 38.487 -0.040 0.000 1.214 137 N HN 0.401 nan 8.380 nan 0.000 0.510 138 A N 0.961 123.729 122.820 -0.088 0.000 2.454 138 A HA 0.466 4.835 4.320 0.082 0.000 0.260 138 A C -0.070 177.399 177.584 -0.193 0.000 1.106 138 A CA 0.030 51.998 52.037 -0.116 0.000 0.780 138 A CB 0.279 19.218 19.000 -0.102 0.000 1.044 138 A HN 0.330 nan 8.150 nan 0.000 0.498 139 K N 1.459 121.737 120.400 -0.202 0.000 2.464 139 K HA 0.593 4.963 4.320 0.082 0.000 0.253 139 K C -1.599 174.822 176.600 -0.298 0.000 0.933 139 K CA -0.692 55.432 56.287 -0.270 0.000 0.801 139 K CB 2.715 35.109 32.500 -0.177 0.000 1.271 139 K HN 0.362 nan 8.250 nan 0.000 0.430 140 V N 2.858 122.502 119.914 -0.450 0.000 2.378 140 V HA 0.327 4.497 4.120 0.082 0.000 0.288 140 V C -0.727 175.250 176.094 -0.195 0.000 1.016 140 V CA -0.864 61.230 62.300 -0.343 0.000 0.840 140 V CB 1.631 33.110 31.823 -0.574 0.000 0.994 140 V HN 0.459 nan 8.190 nan 0.000 0.431 141 V N 4.141 124.004 119.914 -0.084 0.000 2.384 141 V HA 0.737 4.906 4.120 0.082 0.000 0.287 141 V C 1.134 177.238 176.094 0.018 0.000 1.020 141 V CA 0.561 62.842 62.300 -0.031 0.000 0.850 141 V CB 0.822 32.626 31.823 -0.032 0.000 0.987 141 V HN 1.132 nan 8.190 nan 0.000 0.436 142 G N 3.950 112.780 108.800 0.050 0.000 2.234 142 G HA2 -0.184 3.826 3.960 0.082 0.000 0.260 142 G HA3 -0.184 3.826 3.960 0.082 0.000 0.260 142 G C 0.617 175.547 174.900 0.049 0.000 0.987 142 G CA 0.024 45.165 45.100 0.069 0.000 0.625 142 G HN 1.343 nan 8.290 nan 0.000 0.532 143 G N -0.368 108.473 108.800 0.067 0.000 2.503 143 G HA2 0.470 4.479 3.960 0.082 0.000 0.257 143 G HA3 0.470 4.479 3.960 0.082 0.000 0.257 143 G C -0.250 174.718 174.900 0.115 0.000 1.214 143 G CA 0.239 45.399 45.100 0.101 0.000 0.839 143 G HN 0.642 nan 8.290 nan 0.000 0.559 144 N N 0.496 119.291 118.700 0.158 0.000 2.623 144 N HA 0.299 5.088 4.740 0.082 0.000 0.256 144 N C -0.963 174.756 175.510 0.349 0.000 1.045 144 N CA -0.672 52.491 53.050 0.187 0.000 0.863 144 N CB 0.562 39.147 38.487 0.162 0.000 1.182 144 N HN 0.133 nan 8.380 nan 0.000 0.523 145 F N 1.865 121.864 119.950 0.082 0.000 2.504 145 F HA 0.196 4.775 4.527 0.086 0.000 0.369 145 F C 0.810 176.632 175.800 0.037 0.000 1.082 145 F CA -0.396 57.646 58.000 0.069 0.000 1.216 145 F CB 0.962 40.016 39.000 0.089 0.000 1.108 145 F HN 0.461 nan 8.300 nan 0.000 0.554 146 Q N 3.981 123.890 119.800 0.182 0.000 2.316 146 Q HA 0.612 5.002 4.340 0.082 0.000 0.264 146 Q C -1.418 174.622 176.000 0.066 0.000 0.987 146 Q CA -0.572 55.295 55.803 0.107 0.000 0.852 146 Q CB 1.327 30.114 28.738 0.082 0.000 1.287 146 Q HN 0.639 nan 8.270 nan 0.000 0.448 147 I N 4.440 125.047 120.570 0.062 0.000 2.390 147 I HA 0.264 4.484 4.170 0.082 0.000 0.283 147 I C 0.284 176.419 176.117 0.029 0.000 1.016 147 I CA -0.383 60.944 61.300 0.045 0.000 1.151 147 I CB 1.339 39.377 38.000 0.063 0.000 1.293 147 I HN 0.615 nan 8.210 nan 0.000 0.458 148 K N 2.974 123.386 120.400 0.021 0.000 2.355 148 K HA 0.156 4.525 4.320 0.082 0.000 0.198 148 K C 0.790 177.400 176.600 0.017 0.000 1.039 148 K CA 0.052 56.346 56.287 0.012 0.000 1.075 148 K CB 0.602 33.108 32.500 0.009 0.000 0.870 148 K HN 0.702 nan 8.250 nan 0.000 0.540 149 S N 0.428 116.145 115.700 0.028 0.000 2.719 149 S HA 0.235 4.754 4.470 0.082 0.000 0.285 149 S C -0.504 174.136 174.600 0.067 0.000 1.137 149 S CA -0.855 57.369 58.200 0.040 0.000 1.012 149 S CB 1.452 64.672 63.200 0.034 0.000 1.134 149 S HN 0.059 nan 8.310 nan 0.000 0.544 150 D N -0.365 120.087 120.400 0.088 0.000 2.163 150 D HA 0.449 5.138 4.640 0.082 0.000 0.248 150 D C -0.739 175.644 176.300 0.138 0.000 1.035 150 D CA -0.002 54.084 54.000 0.144 0.000 0.872 150 D CB 0.423 41.324 40.800 0.169 0.000 1.183 150 D HN 0.662 nan 8.370 nan 0.000 0.445 151 N N 2.330 121.144 118.700 0.190 0.000 2.744 151 N HA -0.137 4.653 4.740 0.082 0.000 0.263 151 N C -2.049 173.543 175.510 0.137 0.000 1.150 151 N CA 0.382 53.529 53.050 0.161 0.000 0.668 151 N CB -0.960 37.582 38.487 0.090 0.000 0.908 151 N HN 0.142 nan 8.380 nan 0.000 0.562 152 V N 3.528 123.542 119.914 0.167 0.000 2.638 152 V HA 0.611 4.780 4.120 0.082 0.000 0.306 152 V C 0.507 176.717 176.094 0.195 0.000 1.052 152 V CA -0.638 61.749 62.300 0.145 0.000 0.885 152 V CB 1.945 33.838 31.823 0.116 0.000 0.999 152 V HN 0.300 nan 8.190 nan 0.000 0.424 153 I N 5.510 126.182 120.570 0.169 0.000 2.433 153 I HA 0.560 4.780 4.170 0.082 0.000 0.292 153 I C -0.831 175.343 176.117 0.094 0.000 1.001 153 I CA -0.423 60.985 61.300 0.180 0.000 1.119 153 I CB 1.885 40.010 38.000 0.209 0.000 1.289 153 I HN 0.422 nan 8.210 nan 0.000 0.438 154 I N 6.594 127.202 120.570 0.064 0.000 2.447 154 I HA 0.505 4.724 4.170 0.082 0.000 0.287 154 I C -0.534 175.564 176.117 -0.032 0.000 1.023 154 I CA -0.528 60.825 61.300 0.089 0.000 1.083 154 I CB 1.527 39.664 38.000 0.229 0.000 1.245 154 I HN 0.517 nan 8.210 nan 0.000 0.434 155 R N 3.660 124.125 120.500 -0.058 0.000 2.698 155 R HA 0.399 4.789 4.340 0.082 0.000 0.275 155 R C -0.247 176.005 176.300 -0.080 0.000 1.001 155 R CA -1.175 54.848 56.100 -0.129 0.000 0.896 155 R CB 1.479 31.630 30.300 -0.249 0.000 1.218 155 R HN 0.630 nan 8.270 nan 0.000 0.462 156 N N 0.640 119.298 118.700 -0.069 0.000 2.754 156 N HA -0.169 4.621 4.740 0.082 0.000 0.248 156 N C -1.503 173.933 175.510 -0.122 0.000 1.093 156 N CA 0.694 53.700 53.050 -0.073 0.000 0.699 156 N CB -0.798 37.646 38.487 -0.071 0.000 1.016 156 N HN 0.545 nan 8.380 nan 0.000 0.552 157 I N 0.191 120.650 120.570 -0.186 0.000 2.509 157 I HA 0.228 4.447 4.170 0.082 0.000 0.293 157 I C 0.385 176.224 176.117 -0.463 0.000 1.020 157 I CA -0.774 60.306 61.300 -0.368 0.000 1.088 157 I CB 1.860 39.514 38.000 -0.575 0.000 1.267 157 I HN 0.100 nan 8.210 nan 0.000 0.430 158 E N 5.889 125.820 120.200 -0.448 0.000 2.089 158 E HA 0.303 4.703 4.350 0.082 0.000 0.284 158 E C -1.435 174.843 176.600 -0.536 0.000 1.023 158 E CA -0.524 55.629 56.400 -0.412 0.000 0.819 158 E CB 0.592 30.145 29.700 -0.246 0.000 1.076 158 E HN 0.311 nan 8.360 nan 0.000 0.396 159 F N 3.467 123.121 119.950 -0.492 0.000 2.411 159 F HA 0.228 4.804 4.527 0.082 0.000 0.355 159 F C 0.584 176.236 175.800 -0.246 0.000 1.117 159 F CA -0.286 57.494 58.000 -0.366 0.000 1.139 159 F CB 1.147 39.929 39.000 -0.364 0.000 1.120 159 F HN 0.321 nan 8.300 nan 0.000 0.493 160 Q N 1.893 121.676 119.800 -0.030 0.000 2.333 160 Q HA 0.254 4.643 4.340 0.082 0.000 0.267 160 Q C -0.880 175.147 176.000 0.046 0.000 1.012 160 Q CA -1.047 54.740 55.803 -0.027 0.000 0.824 160 Q CB 1.991 30.697 28.738 -0.053 0.000 1.290 160 Q HN 0.605 nan 8.270 nan 0.000 0.449 161 D N 1.667 122.107 120.400 0.068 0.000 2.828 161 D HA -0.184 4.505 4.640 0.082 0.000 0.241 161 D C -1.063 175.398 176.300 0.269 0.000 1.142 161 D CA 0.690 54.810 54.000 0.199 0.000 0.755 161 D CB -0.576 40.325 40.800 0.168 0.000 1.014 161 D HN 0.690 nan 8.370 nan 0.000 0.420 162 A N 2.797 125.790 122.820 0.288 0.000 2.666 162 A HA 0.348 4.718 4.320 0.082 0.000 0.301 162 A C -0.353 177.475 177.584 0.407 0.000 1.470 162 A CA -0.247 51.965 52.037 0.290 0.000 1.159 162 A CB -0.208 18.943 19.000 0.252 0.000 1.116 162 A HN 0.421 nan 8.150 nan 0.000 0.548 163 Y N 2.061 122.446 120.300 0.142 0.000 2.331 163 Y HA 0.435 5.037 4.550 0.086 0.000 0.338 163 Y C -0.397 175.491 175.900 -0.019 0.000 0.992 163 Y CA -0.968 57.104 58.100 -0.047 0.000 1.121 163 Y CB 1.256 39.567 38.460 -0.248 0.000 1.184 163 Y HN 0.595 nan 8.280 nan 0.000 0.469 164 D N 4.620 124.883 120.400 -0.229 0.000 2.349 164 D HA 0.087 4.777 4.640 0.082 0.000 0.232 164 D C -0.170 175.955 176.300 -0.292 0.000 1.071 164 D CA -0.163 53.813 54.000 -0.040 0.000 0.832 164 D CB 0.681 41.367 40.800 -0.190 0.000 1.086 164 D HN 0.660 nan 8.370 nan 0.000 0.504 165 Y N 2.376 122.605 120.300 -0.118 0.000 2.571 165 Y HA 0.046 4.651 4.550 0.091 0.000 0.294 165 Y C 0.469 175.839 175.900 -0.885 0.000 1.141 165 Y CA 0.582 58.401 58.100 -0.470 0.000 1.308 165 Y CB 0.038 38.081 38.460 -0.695 0.000 1.002 165 Y HN 0.293 nan 8.280 nan 0.000 0.551 166 F N -0.347 119.638 119.950 0.058 0.000 2.564 166 F HA 0.397 4.974 4.527 0.084 0.000 0.329 166 F C -2.619 173.099 175.800 -0.137 0.000 1.458 166 F CA -3.219 54.731 58.000 -0.083 0.000 1.117 166 F CB 0.090 38.969 39.000 -0.202 0.000 1.383 166 F HN -0.222 nan 8.300 nan 0.000 0.571 167 P HA -0.030 nan 4.420 nan 0.000 0.266 167 P C -0.414 177.080 177.300 0.324 0.000 1.195 167 P CA 0.068 63.123 63.100 -0.075 0.000 0.768 167 P CB 0.731 32.144 31.700 -0.478 0.000 0.838 168 Q N 2.985 122.974 119.800 0.316 0.000 2.271 168 Q HA 0.167 4.556 4.340 0.082 0.000 0.258 168 Q C -1.043 175.162 176.000 0.342 0.000 0.936 168 Q CA -0.727 55.279 55.803 0.338 0.000 0.909 168 Q CB 0.967 29.788 28.738 0.138 0.000 1.253 168 Q HN 0.572 nan 8.270 nan 0.000 0.440 169 W N 5.316 126.607 121.300 -0.015 0.000 2.311 169 W HA 0.191 4.894 4.660 0.071 0.000 0.310 169 W C -1.099 175.259 176.519 -0.268 0.000 1.274 169 W CA -0.218 56.802 57.345 -0.543 0.000 1.215 169 W CB 1.100 30.151 29.460 -0.682 0.000 1.227 169 W HN 0.657 nan 8.180 nan 0.000 0.523 170 D N 8.674 128.442 120.400 -1.053 0.000 2.440 170 D HA 0.215 4.905 4.640 0.082 0.000 0.252 170 D C -1.455 174.042 176.300 -1.337 0.000 1.180 170 D CA -2.408 51.044 54.000 -0.914 0.000 0.894 170 D CB 1.845 42.362 40.800 -0.471 0.000 1.111 170 D HN 0.114 nan 8.370 nan 0.000 0.544 171 P HA -0.074 nan 4.420 nan 0.000 0.225 171 P C 0.846 177.922 177.300 -0.373 0.000 1.148 171 P CA 0.956 63.613 63.100 -0.738 0.000 0.779 171 P CB 0.111 31.727 31.700 -0.139 0.000 0.780 172 T N -5.361 108.998 114.554 -0.326 0.000 3.092 172 T HA 0.104 4.503 4.350 0.082 0.000 0.258 172 T C 0.443 175.035 174.700 -0.180 0.000 1.031 172 T CA -0.282 61.705 62.100 -0.188 0.000 0.925 172 T CB -0.582 68.209 68.868 -0.128 0.000 1.036 172 T HN -0.159 nan 8.240 nan 0.000 0.544 173 D N 2.236 122.484 120.400 -0.254 0.000 2.435 173 D HA 0.459 5.149 4.640 0.082 0.000 0.230 173 D C 0.915 177.138 176.300 -0.128 0.000 1.215 173 D CA 1.038 54.928 54.000 -0.185 0.000 0.947 173 D CB -0.328 40.342 40.800 -0.217 0.000 1.048 173 D HN 0.687 nan 8.370 nan 0.000 0.512 174 G N 2.438 111.195 108.800 -0.072 0.000 2.746 174 G HA2 -0.217 3.793 3.960 0.082 0.000 0.685 174 G HA3 -0.217 3.793 3.960 0.082 0.000 0.685 174 G C 0.997 175.882 174.900 -0.025 0.000 1.350 174 G CA 0.019 45.101 45.100 -0.029 0.000 0.837 174 G HN 0.696 nan 8.290 nan 0.000 0.564 175 S N -1.349 114.354 115.700 0.004 0.000 2.442 175 S HA 0.034 4.553 4.470 0.082 0.000 0.236 175 S C 1.949 176.570 174.600 0.035 0.000 1.007 175 S CA 2.063 60.271 58.200 0.013 0.000 0.965 175 S CB -0.173 63.039 63.200 0.020 0.000 0.773 175 S HN 2.261 nan 8.310 nan 0.000 0.504 176 S N -0.183 115.552 115.700 0.058 0.000 2.749 176 S HA 0.603 5.123 4.470 0.082 0.000 0.246 176 S C 0.876 175.580 174.600 0.173 0.000 1.023 176 S CA -0.096 58.179 58.200 0.125 0.000 1.012 176 S CB -0.190 63.100 63.200 0.150 0.000 0.942 176 S HN 1.454 nan 8.310 nan 0.000 0.531 177 G N 1.366 110.163 108.800 -0.006 0.000 2.829 177 G HA2 -0.052 3.957 3.960 0.082 0.000 0.628 177 G HA3 -0.052 3.957 3.960 0.082 0.000 0.628 177 G C -1.162 173.627 174.900 -0.186 0.000 1.412 177 G CA -0.553 44.367 45.100 -0.300 0.000 0.864 177 G HN 0.530 nan 8.290 nan 0.000 0.544 178 N N -1.340 117.083 118.700 -0.462 0.000 2.598 178 N HA 0.432 5.222 4.740 0.082 0.000 0.263 178 N C -1.381 174.075 175.510 -0.090 0.000 1.254 178 N CA -0.584 52.432 53.050 -0.057 0.000 0.863 178 N CB 1.324 39.800 38.487 -0.019 0.000 1.586 178 N HN 0.561 nan 8.380 nan 0.000 0.491 179 W N 0.870 122.332 121.300 0.269 0.000 2.365 179 W HA 0.468 5.168 4.660 0.066 0.000 0.316 179 W C 0.404 176.940 176.519 0.028 0.000 1.164 179 W CA -0.355 57.129 57.345 0.231 0.000 1.204 179 W CB 0.698 30.307 29.460 0.249 0.000 1.213 179 W HN 0.111 nan 8.180 nan 0.000 0.539 180 N N 1.907 120.723 118.700 0.194 0.000 2.258 180 N HA 0.455 5.244 4.740 0.082 0.000 0.299 180 N C -1.011 174.490 175.510 -0.016 0.000 1.047 180 N CA -0.530 52.546 53.050 0.044 0.000 0.814 180 N CB 2.267 40.746 38.487 -0.013 0.000 1.413 180 N HN 0.226 nan 8.380 nan 0.000 0.478 181 S N 0.561 116.205 115.700 -0.093 0.000 2.726 181 S HA 0.351 4.870 4.470 0.082 0.000 0.308 181 S C 0.767 175.235 174.600 -0.221 0.000 1.115 181 S CA -0.452 57.635 58.200 -0.189 0.000 0.965 181 S CB 2.096 65.146 63.200 -0.250 0.000 1.145 181 S HN 0.446 nan 8.310 nan 0.000 0.532 182 Q N -0.368 119.174 119.800 -0.430 0.000 2.378 182 Q HA 0.191 4.580 4.340 0.082 0.000 0.229 182 Q C -0.918 174.854 176.000 -0.380 0.000 0.882 182 Q CA 0.725 56.236 55.803 -0.486 0.000 0.936 182 Q CB 0.216 28.542 28.738 -0.687 0.000 1.092 182 Q HN 0.618 nan 8.270 nan 0.000 0.535 183 Y N 1.533 121.850 120.300 0.028 0.000 2.328 183 Y HA 0.291 4.890 4.550 0.081 0.000 0.337 183 Y C 0.247 176.189 175.900 0.069 0.000 1.008 183 Y CA -1.407 56.724 58.100 0.051 0.000 1.129 183 Y CB 0.783 39.280 38.460 0.061 0.000 1.185 183 Y HN -0.140 nan 8.280 nan 0.000 0.476 184 D N 1.283 121.804 120.400 0.202 0.000 2.387 184 D HA 0.180 4.870 4.640 0.082 0.000 0.255 184 D C 0.282 176.633 176.300 0.085 0.000 1.081 184 D CA -0.455 53.610 54.000 0.108 0.000 0.994 184 D CB 1.002 41.827 40.800 0.041 0.000 1.127 184 D HN 0.530 nan 8.370 nan 0.000 0.513 185 N N -0.457 118.238 118.700 -0.007 0.000 2.106 185 N HA 0.013 4.802 4.740 0.082 0.000 0.188 185 N C 0.063 175.445 175.510 -0.213 0.000 1.029 185 N CA 0.869 53.875 53.050 -0.073 0.000 0.848 185 N CB 0.171 38.650 38.487 -0.014 0.000 1.007 185 N HN 0.334 nan 8.380 nan 0.000 0.423 186 I N -0.020 120.427 120.570 -0.205 0.000 2.499 186 I HA 0.231 4.450 4.170 0.082 0.000 0.288 186 I C -1.051 175.050 176.117 -0.028 0.000 1.048 186 I CA -0.567 60.664 61.300 -0.115 0.000 1.062 186 I CB 2.373 40.267 38.000 -0.176 0.000 1.238 186 I HN -0.143 nan 8.210 nan 0.000 0.426 187 T N 6.759 121.339 114.554 0.043 0.000 2.791 187 T HA 0.545 4.944 4.350 0.082 0.000 0.288 187 T C -0.064 174.664 174.700 0.045 0.000 0.999 187 T CA -0.289 61.839 62.100 0.047 0.000 0.952 187 T CB 0.876 69.784 68.868 0.066 0.000 0.938 187 T HN 0.278 nan 8.240 nan 0.000 0.444 188 I N 4.125 124.712 120.570 0.028 0.000 2.282 188 I HA 0.240 4.460 4.170 0.082 0.000 0.290 188 I C 0.458 176.573 176.117 -0.004 0.000 1.090 188 I CA -0.558 60.748 61.300 0.009 0.000 1.231 188 I CB 0.239 38.226 38.000 -0.020 0.000 1.434 188 I HN 0.420 nan 8.210 nan 0.000 0.487 189 N N 5.485 124.187 118.700 0.003 0.000 2.949 189 N HA 0.242 5.031 4.740 0.082 0.000 0.243 189 N C 0.798 176.295 175.510 -0.021 0.000 1.113 189 N CA 0.312 53.358 53.050 -0.006 0.000 0.980 189 N CB 0.708 39.201 38.487 0.009 0.000 1.256 189 N HN 0.818 nan 8.380 nan 0.000 0.508 190 G N 1.388 110.161 108.800 -0.046 0.000 2.184 190 G HA2 -0.226 3.784 3.960 0.082 0.000 0.264 190 G HA3 -0.226 3.784 3.960 0.082 0.000 0.264 190 G C 0.558 175.427 174.900 -0.052 0.000 0.975 190 G CA 0.064 45.128 45.100 -0.061 0.000 0.642 190 G HN 0.816 nan 8.290 nan 0.000 0.536 191 G N -0.050 108.729 108.800 -0.036 0.000 2.491 191 G HA2 0.617 4.626 3.960 0.082 0.000 0.238 191 G HA3 0.617 4.626 3.960 0.082 0.000 0.238 191 G C 0.336 175.215 174.900 -0.034 0.000 1.277 191 G CA 1.172 46.266 45.100 -0.011 0.000 0.851 191 G HN 1.504 nan 8.290 nan 0.000 0.573 192 T N -1.982 112.582 114.554 0.016 0.000 2.903 192 T HA 0.499 4.898 4.350 0.082 0.000 0.299 192 T C -0.400 174.379 174.700 0.131 0.000 1.093 192 T CA -0.788 61.310 62.100 -0.002 0.000 1.002 192 T CB 1.255 70.131 68.868 0.012 0.000 1.127 192 T HN 0.892 nan 8.240 nan 0.000 0.488 193 H N -0.412 118.789 119.070 0.219 0.000 2.794 193 H HA -0.086 4.519 4.556 0.083 0.000 0.324 193 H C -0.795 174.644 175.328 0.186 0.000 1.037 193 H CA 0.536 56.713 56.048 0.215 0.000 1.062 193 H CB -1.544 28.322 29.762 0.174 0.000 1.622 193 H HN 0.647 nan 8.280 nan 0.000 0.371 194 I N 0.978 121.711 120.570 0.272 0.000 2.582 194 I HA 0.290 4.509 4.170 0.082 0.000 0.292 194 I C -0.615 175.721 176.117 0.365 0.000 1.066 194 I CA -0.679 60.780 61.300 0.264 0.000 1.053 194 I CB 1.534 39.636 38.000 0.171 0.000 1.241 194 I HN 0.278 nan 8.210 nan 0.000 0.421 195 W N 8.177 129.568 121.300 0.152 0.000 2.475 195 W HA 0.655 5.364 4.660 0.082 0.000 0.320 195 W C -1.642 174.969 176.519 0.152 0.000 1.022 195 W CA -1.299 56.141 57.345 0.158 0.000 1.240 195 W CB 1.080 30.637 29.460 0.162 0.000 1.328 195 W HN 0.187 nan 8.180 nan 0.000 0.439 196 I N 6.048 126.743 120.570 0.209 0.000 2.354 196 I HA 0.233 4.453 4.170 0.082 0.000 0.286 196 I C -0.670 175.395 176.117 -0.087 0.000 1.007 196 I CA -0.357 60.970 61.300 0.046 0.000 1.167 196 I CB 1.415 39.508 38.000 0.155 0.000 1.320 196 I HN 0.331 nan 8.210 nan 0.000 0.458 197 D N 3.639 123.852 120.400 -0.311 0.000 2.819 197 D HA 0.392 5.082 4.640 0.082 0.000 0.232 197 D C -0.316 175.921 176.300 -0.105 0.000 1.160 197 D CA -0.372 53.447 54.000 -0.301 0.000 0.858 197 D CB 0.870 41.176 40.800 -0.824 0.000 1.610 197 D HN 0.548 nan 8.370 nan 0.000 0.481 198 H N 0.433 119.472 119.070 -0.051 0.000 2.713 198 H HA -0.199 4.407 4.556 0.084 0.000 0.311 198 H C -0.634 174.636 175.328 -0.096 0.000 1.175 198 H CA 0.803 56.824 56.048 -0.045 0.000 1.143 198 H CB -1.503 28.208 29.762 -0.086 0.000 1.434 198 H HN 0.296 nan 8.280 nan 0.000 0.418 199 C N -0.358 118.903 119.300 -0.066 0.000 2.349 199 C HA 0.627 5.136 4.460 0.082 0.000 0.361 199 C C 0.972 175.741 174.990 -0.369 0.000 1.189 199 C CA -0.367 58.510 59.018 -0.236 0.000 2.155 199 C CB 1.852 29.409 27.740 -0.306 0.000 2.336 199 C HN 0.534 nan 8.230 nan 0.000 0.540 200 T N 1.621 115.862 114.554 -0.522 0.000 2.829 200 T HA 0.646 5.046 4.350 0.082 0.000 0.280 200 T C -1.144 173.080 174.700 -0.793 0.000 0.999 200 T CA -0.007 61.815 62.100 -0.463 0.000 0.983 200 T CB 0.537 69.285 68.868 -0.201 0.000 0.968 200 T HN 0.389 nan 8.240 nan 0.000 0.446 201 F N 3.629 123.354 119.950 -0.375 0.000 2.507 201 F HA 0.574 5.150 4.527 0.081 0.000 0.328 201 F C 0.377 175.869 175.800 -0.514 0.000 1.136 201 F CA -0.954 56.826 58.000 -0.367 0.000 0.930 201 F CB 1.516 40.274 39.000 -0.404 0.000 1.166 201 F HN 0.634 nan 8.300 nan 0.000 0.436 202 N N -0.822 117.686 118.700 -0.320 0.000 3.039 202 N HA 0.356 5.146 4.740 0.082 0.000 0.257 202 N C -1.109 174.264 175.510 -0.230 0.000 1.497 202 N CA -0.878 51.899 53.050 -0.454 0.000 0.861 202 N CB 0.919 38.903 38.487 -0.838 0.000 1.479 202 N HN 0.162 nan 8.380 nan 0.000 0.547 203 D N -0.830 119.455 120.400 -0.192 0.000 2.358 203 D HA 0.261 4.950 4.640 0.082 0.000 0.224 203 D C 1.164 177.470 176.300 0.011 0.000 1.123 203 D CA 0.828 54.742 54.000 -0.145 0.000 0.833 203 D CB -0.421 40.258 40.800 -0.200 0.000 0.946 203 D HN 0.846 nan 8.370 nan 0.000 0.505 204 G N 1.071 109.859 108.800 -0.020 0.000 2.634 204 G HA2 -0.370 3.639 3.960 0.082 0.000 0.309 204 G HA3 -0.370 3.639 3.960 0.082 0.000 0.309 204 G C 1.108 176.034 174.900 0.044 0.000 1.265 204 G CA 0.476 45.581 45.100 0.009 0.000 0.998 204 G HN 0.262 nan 8.290 nan 0.000 0.551 205 S N 0.966 116.687 115.700 0.035 0.000 2.593 205 S HA 0.186 4.705 4.470 0.082 0.000 0.217 205 S C 1.221 175.848 174.600 0.046 0.000 0.966 205 S CA 0.701 58.919 58.200 0.031 0.000 0.914 205 S CB -0.015 63.185 63.200 -0.000 0.000 0.776 205 S HN 0.487 nan 8.310 nan 0.000 0.523 206 R N 1.968 122.525 120.500 0.094 0.000 2.983 206 R HA 0.236 4.626 4.340 0.082 0.000 0.300 206 R C -2.924 173.550 176.300 0.290 0.000 1.367 206 R CA -1.580 54.605 56.100 0.142 0.000 1.564 206 R CB 0.796 31.143 30.300 0.079 0.000 1.314 206 R HN 0.217 nan 8.270 nan 0.000 0.622 207 P HA 0.025 nan 4.420 nan 0.000 0.272 207 P C -0.173 177.253 177.300 0.210 0.000 1.240 207 P CA -0.170 63.108 63.100 0.297 0.000 0.791 207 P CB 0.959 32.811 31.700 0.253 0.000 0.978 208 D N -0.090 120.400 120.400 0.150 0.000 2.265 208 D HA -0.126 4.564 4.640 0.082 0.000 0.208 208 D C 1.792 178.028 176.300 -0.107 0.000 0.977 208 D CA 1.476 55.480 54.000 0.005 0.000 0.871 208 D CB -0.531 40.224 40.800 -0.075 0.000 0.925 208 D HN 0.420 nan 8.370 nan 0.000 0.485 209 S N -0.493 115.106 115.700 -0.169 0.000 2.547 209 S HA -0.103 4.417 4.470 0.082 0.000 0.235 209 S C 1.756 176.327 174.600 -0.049 0.000 0.980 209 S CA 1.222 59.347 58.200 -0.124 0.000 0.941 209 S CB -0.535 62.590 63.200 -0.125 0.000 0.763 209 S HN 0.324 nan 8.310 nan 0.000 0.532 210 T N -2.026 112.524 114.554 -0.007 0.000 3.086 210 T HA 0.310 4.710 4.350 0.082 0.000 0.250 210 T C 0.484 175.196 174.700 0.020 0.000 1.074 210 T CA -0.208 61.900 62.100 0.012 0.000 0.988 210 T CB 0.055 68.944 68.868 0.035 0.000 0.988 210 T HN 0.208 nan 8.240 nan 0.000 0.530 211 S N 3.271 118.979 115.700 0.014 0.000 2.489 211 S HA 0.580 5.099 4.470 0.082 0.000 0.291 211 S C -2.412 172.131 174.600 -0.095 0.000 1.151 211 S CA -1.640 56.571 58.200 0.018 0.000 1.082 211 S CB 0.940 64.176 63.200 0.059 0.000 1.019 211 S HN 0.250 nan 8.310 nan 0.000 0.492 212 P HA 0.279 nan 4.420 nan 0.000 0.275 212 P C -1.164 175.841 177.300 -0.492 0.000 1.266 212 P CA -0.499 62.382 63.100 -0.365 0.000 0.793 212 P CB 0.505 31.883 31.700 -0.536 0.000 1.074 213 K N 0.519 120.663 120.400 -0.427 0.000 2.185 213 K HA 0.410 4.779 4.320 0.082 0.000 0.269 213 K C -0.867 175.486 176.600 -0.412 0.000 0.987 213 K CA -0.331 55.767 56.287 -0.314 0.000 0.865 213 K CB 0.643 33.088 32.500 -0.091 0.000 1.090 213 K HN 0.377 nan 8.250 nan 0.000 0.450 214 Y N 1.617 121.835 120.300 -0.136 0.000 2.364 214 Y HA 0.171 4.774 4.550 0.089 0.000 0.340 214 Y C -0.317 175.517 175.900 -0.109 0.000 0.975 214 Y CA -1.303 56.636 58.100 -0.269 0.000 1.089 214 Y CB 0.825 38.924 38.460 -0.602 0.000 1.192 214 Y HN 0.517 nan 8.280 nan 0.000 0.454 215 Y N 0.289 120.682 120.300 0.156 0.000 4.079 215 Y HA -0.213 4.386 4.550 0.081 0.000 0.223 215 Y C 1.507 177.471 175.900 0.107 0.000 1.155 215 Y CA 0.784 58.891 58.100 0.011 0.000 1.805 215 Y CB -1.915 36.341 38.460 -0.340 0.000 1.571 215 Y HN 0.988 nan 8.280 nan 0.000 0.654 216 G N -1.001 107.937 108.800 0.231 0.000 2.162 216 G HA2 -0.322 3.687 3.960 0.082 0.000 0.260 216 G HA3 -0.322 3.687 3.960 0.082 0.000 0.260 216 G C 0.262 175.292 174.900 0.216 0.000 0.976 216 G CA 0.272 45.482 45.100 0.183 0.000 0.655 216 G HN 0.417 nan 8.290 nan 0.000 0.533 217 R N -0.129 120.557 120.500 0.310 0.000 2.670 217 R HA 0.454 4.843 4.340 0.082 0.000 0.289 217 R C 0.164 176.660 176.300 0.326 0.000 0.965 217 R CA -1.036 55.297 56.100 0.389 0.000 0.899 217 R CB 1.447 32.141 30.300 0.656 0.000 1.173 217 R HN 0.251 nan 8.270 nan 0.000 0.456 218 K N 1.765 122.294 120.400 0.214 0.000 2.472 218 K HA -0.101 4.268 4.320 0.082 0.000 0.280 218 K C -0.508 176.120 176.600 0.047 0.000 1.028 218 K CA 0.229 56.557 56.287 0.068 0.000 1.045 218 K CB 0.203 32.722 32.500 0.032 0.000 0.902 218 K HN 0.401 nan 8.250 nan 0.000 0.478 219 Y N 4.654 124.694 120.300 -0.432 0.000 2.530 219 Y HA 0.065 4.665 4.550 0.084 0.000 0.340 219 Y C -0.376 175.167 175.900 -0.596 0.000 1.247 219 Y CA -0.332 57.291 58.100 -0.795 0.000 1.727 219 Y CB -0.236 37.673 38.460 -0.919 0.000 1.613 219 Y HN 0.537 nan 8.280 nan 0.000 0.464 220 Q N 3.810 123.351 119.800 -0.433 0.000 2.323 220 Q HA 0.092 4.482 4.340 0.082 0.000 0.257 220 Q C 0.107 175.719 176.000 -0.647 0.000 1.022 220 Q CA 0.410 55.998 55.803 -0.359 0.000 0.919 220 Q CB 0.183 28.874 28.738 -0.079 0.000 1.220 220 Q HN 0.648 nan 8.270 nan 0.000 0.427 221 H N 2.886 121.554 119.070 -0.670 0.000 2.553 221 H HA 0.118 4.721 4.556 0.078 0.000 0.265 221 H C -0.263 174.583 175.328 -0.804 0.000 0.964 221 H CA 0.351 55.799 56.048 -1.000 0.000 1.156 221 H CB 0.465 29.215 29.762 -1.686 0.000 1.411 221 H HN 0.644 nan 8.280 nan 0.000 0.558 222 H N -0.769 118.204 119.070 -0.161 0.000 2.651 222 H HA 0.215 4.810 4.556 0.065 0.000 0.353 222 H C -0.007 175.304 175.328 -0.030 0.000 1.178 222 H CA -0.616 55.411 56.048 -0.035 0.000 1.224 222 H CB 2.223 32.002 29.762 0.028 0.000 1.702 222 H HN 0.045 nan 8.280 nan 0.000 0.550 223 D N -0.190 120.335 120.400 0.207 0.000 3.600 223 D HA 0.290 4.980 4.640 0.082 0.000 0.192 223 D C 0.654 177.097 176.300 0.239 0.000 1.100 223 D CA 0.055 54.131 54.000 0.127 0.000 1.334 223 D CB 0.119 40.948 40.800 0.048 0.000 0.959 223 D HN 0.590 nan 8.370 nan 0.000 0.221 224 G N -1.000 107.892 108.800 0.154 0.000 2.535 224 G HA2 0.367 4.376 3.960 0.082 0.000 0.303 224 G HA3 0.367 4.376 3.960 0.082 0.000 0.303 224 G C 0.033 174.906 174.900 -0.045 0.000 1.237 224 G CA -0.022 45.140 45.100 0.102 0.000 0.986 224 G HN 0.381 nan 8.290 nan 0.000 0.494 225 Q N -1.350 118.319 119.800 -0.218 0.000 2.389 225 Q HA 0.121 4.510 4.340 0.082 0.000 0.198 225 Q C 0.574 176.331 176.000 -0.404 0.000 0.967 225 Q CA 0.975 56.553 55.803 -0.376 0.000 0.863 225 Q CB 0.458 28.941 28.738 -0.425 0.000 0.987 225 Q HN 0.609 nan 8.270 nan 0.000 0.557 226 T N 0.390 114.767 114.554 -0.295 0.000 2.991 226 T HA 0.422 4.821 4.350 0.082 0.000 0.347 226 T C -1.118 173.621 174.700 0.065 0.000 1.122 226 T CA -0.869 61.126 62.100 -0.175 0.000 1.062 226 T CB 1.108 69.872 68.868 -0.172 0.000 1.043 226 T HN -0.167 nan 8.240 nan 0.000 0.491 227 D N 2.121 122.560 120.400 0.065 0.000 2.217 227 D HA 0.742 5.431 4.640 0.082 0.000 0.248 227 D C -0.485 175.915 176.300 0.168 0.000 1.008 227 D CA -0.394 53.697 54.000 0.151 0.000 0.914 227 D CB 1.923 42.764 40.800 0.069 0.000 1.182 227 D HN 0.856 nan 8.370 nan 0.000 0.451 228 A N 0.534 123.493 122.820 0.233 0.000 2.427 228 A HA 0.625 4.995 4.320 0.082 0.000 0.298 228 A C -0.699 176.921 177.584 0.059 0.000 1.036 228 A CA -0.548 51.528 52.037 0.065 0.000 0.701 228 A CB 1.695 20.609 19.000 -0.143 0.000 1.250 228 A HN 0.314 nan 8.150 nan 0.000 0.412 229 S N 1.409 117.109 115.700 -0.000 0.000 2.638 229 S HA 0.613 5.132 4.470 0.082 0.000 0.274 229 S C -0.708 173.864 174.600 -0.047 0.000 1.157 229 S CA -0.444 57.752 58.200 -0.007 0.000 0.826 229 S CB 0.820 64.024 63.200 0.005 0.000 1.139 229 S HN 1.051 nan 8.310 nan 0.000 0.474 230 N N 1.231 119.898 118.700 -0.055 0.000 2.714 230 N HA -0.169 4.620 4.740 0.082 0.000 0.253 230 N C 0.641 176.088 175.510 -0.105 0.000 1.024 230 N CA 1.560 54.565 53.050 -0.075 0.000 0.726 230 N CB -1.672 36.784 38.487 -0.052 0.000 0.908 230 N HN 1.580 nan 8.380 nan 0.000 0.542 231 G N -2.044 106.670 108.800 -0.143 0.000 2.148 231 G HA2 -0.168 3.841 3.960 0.082 0.000 0.254 231 G HA3 -0.168 3.841 3.960 0.082 0.000 0.254 231 G C 0.401 175.171 174.900 -0.215 0.000 0.981 231 G CA 0.812 45.800 45.100 -0.188 0.000 0.670 231 G HN 1.366 nan 8.290 nan 0.000 0.528 232 A N -0.426 122.281 122.820 -0.187 0.000 2.587 232 A HA 0.463 4.833 4.320 0.082 0.000 0.235 232 A C 0.504 177.884 177.584 -0.341 0.000 1.044 232 A CA 1.391 53.300 52.037 -0.212 0.000 0.754 232 A CB 0.181 19.079 19.000 -0.170 0.000 0.968 232 A HN 1.026 nan 8.150 nan 0.000 0.509 233 N N -0.094 118.366 118.700 -0.401 0.000 2.504 233 N HA 0.443 5.232 4.740 0.082 0.000 0.268 233 N C -1.785 173.359 175.510 -0.610 0.000 1.184 233 N CA -0.317 52.307 53.050 -0.709 0.000 0.875 233 N CB 0.631 38.516 38.487 -1.003 0.000 1.630 233 N HN 0.599 nan 8.380 nan 0.000 0.486 234 Y N -0.110 119.988 120.300 -0.337 0.000 2.984 234 Y HA -0.148 4.452 4.550 0.083 0.000 0.132 234 Y C -0.743 175.149 175.900 -0.014 0.000 1.924 234 Y CA 0.114 58.118 58.100 -0.161 0.000 0.976 234 Y CB -1.956 36.300 38.460 -0.339 0.000 1.560 234 Y HN 0.385 nan 8.280 nan 0.000 0.353 235 I N 0.725 121.396 120.570 0.169 0.000 2.582 235 I HA 0.540 4.760 4.170 0.082 0.000 0.292 235 I C -0.000 176.274 176.117 0.263 0.000 1.066 235 I CA -0.713 60.683 61.300 0.160 0.000 1.053 235 I CB 2.445 40.438 38.000 -0.012 0.000 1.241 235 I HN 0.190 nan 8.210 nan 0.000 0.421 236 T N 6.901 121.645 114.554 0.316 0.000 2.792 236 T HA 0.588 4.987 4.350 0.082 0.000 0.280 236 T C -0.385 174.570 174.700 0.425 0.000 0.990 236 T CA -0.529 61.792 62.100 0.370 0.000 0.960 236 T CB 1.065 70.129 68.868 0.327 0.000 0.939 236 T HN 0.367 nan 8.240 nan 0.000 0.439 237 M N 3.543 123.331 119.600 0.313 0.000 2.125 237 M HA 0.478 5.007 4.480 0.082 0.000 0.321 237 M C -0.259 176.116 176.300 0.125 0.000 0.983 237 M CA -0.692 54.764 55.300 0.260 0.000 0.934 237 M CB 1.531 34.289 32.600 0.262 0.000 1.542 237 M HN 0.670 nan 8.290 nan 0.000 0.424 238 S N 1.237 116.987 115.700 0.082 0.000 2.548 238 S HA 0.638 5.157 4.470 0.082 0.000 0.286 238 S C -0.390 174.153 174.600 -0.095 0.000 1.098 238 S CA -0.686 57.392 58.200 -0.202 0.000 0.930 238 S CB 1.054 64.089 63.200 -0.275 0.000 1.070 238 S HN 0.814 nan 8.310 nan 0.000 0.480 239 Y N -0.263 119.889 120.300 -0.246 0.000 3.721 239 Y HA -0.225 4.375 4.550 0.083 0.000 0.218 239 Y C 0.152 175.854 175.900 -0.331 0.000 1.188 239 Y CA 0.594 58.467 58.100 -0.378 0.000 1.607 239 Y CB -2.172 35.733 38.460 -0.924 0.000 1.496 239 Y HN 0.726 nan 8.280 nan 0.000 0.626 240 N N 0.070 118.720 118.700 -0.083 0.000 2.492 240 N HA 0.286 5.076 4.740 0.082 0.000 0.289 240 N C -0.935 174.544 175.510 -0.051 0.000 1.133 240 N CA -0.539 52.461 53.050 -0.083 0.000 0.961 240 N CB 1.166 39.592 38.487 -0.101 0.000 1.186 240 N HN 0.122 nan 8.380 nan 0.000 0.493 241 Y N 2.241 122.413 120.300 -0.213 0.000 2.464 241 Y HA 0.327 4.928 4.550 0.085 0.000 0.326 241 Y C -1.434 174.412 175.900 -0.090 0.000 0.969 241 Y CA -1.459 56.585 58.100 -0.094 0.000 1.270 241 Y CB -0.308 38.159 38.460 0.011 0.000 1.103 241 Y HN 0.364 nan 8.280 nan 0.000 0.491 242 Y N 6.061 126.410 120.300 0.083 0.000 2.341 242 Y HA 0.456 5.054 4.550 0.081 0.000 0.340 242 Y C -0.030 175.846 175.900 -0.041 0.000 0.997 242 Y CA -0.247 57.821 58.100 -0.053 0.000 1.149 242 Y CB 0.593 38.988 38.460 -0.108 0.000 1.171 242 Y HN 0.677 nan 8.280 nan 0.000 0.494 243 H N -0.598 118.388 119.070 -0.139 0.000 3.012 243 H HA 0.453 5.058 4.556 0.081 0.000 0.367 243 H C -1.271 173.937 175.328 -0.200 0.000 1.211 243 H CA -1.584 54.363 56.048 -0.167 0.000 1.139 243 H CB 1.492 31.044 29.762 -0.350 0.000 1.838 243 H HN 0.514 nan 8.280 nan 0.000 0.550 244 D N 1.143 121.465 120.400 -0.129 0.000 2.927 244 D HA -0.239 4.451 4.640 0.082 0.000 0.236 244 D C -0.902 174.723 176.300 -1.125 0.000 1.163 244 D CA 1.770 55.469 54.000 -0.501 0.000 0.801 244 D CB -1.269 39.537 40.800 0.009 0.000 0.975 244 D HN 0.911 nan 8.370 nan 0.000 0.413 245 H N -1.179 117.011 119.070 -1.466 0.000 3.068 245 H HA 0.194 4.846 4.556 0.159 0.000 0.342 245 H C 0.038 175.110 175.328 -0.427 0.000 1.284 245 H CA -0.583 54.949 56.048 -0.862 0.000 1.181 245 H CB 1.693 31.221 29.762 -0.391 0.000 1.898 245 H HN -0.134 nan 8.280 nan 0.000 0.540 246 D N 1.767 121.860 120.400 -0.511 0.000 2.196 246 D HA 0.012 4.702 4.640 0.082 0.000 0.228 246 D C -0.393 175.844 176.300 -0.104 0.000 1.028 246 D CA 0.817 54.727 54.000 -0.151 0.000 0.924 246 D CB 0.383 41.132 40.800 -0.085 0.000 1.025 246 D HN 0.512 nan 8.370 nan 0.000 0.438 247 K N 0.724 121.066 120.400 -0.096 0.000 2.268 247 K HA 0.207 4.576 4.320 0.082 0.000 0.276 247 K C 0.519 177.217 176.600 0.162 0.000 1.080 247 K CA -0.230 56.064 56.287 0.012 0.000 0.910 247 K CB 1.895 34.393 32.500 -0.004 0.000 1.163 247 K HN -0.054 nan 8.250 nan 0.000 0.465 248 S N 2.063 117.777 115.700 0.023 0.000 2.327 248 S HA 0.017 4.537 4.470 0.082 0.000 0.213 248 S C 0.348 174.836 174.600 -0.187 0.000 1.032 248 S CA 0.638 58.789 58.200 -0.080 0.000 0.960 248 S CB 0.278 63.380 63.200 -0.162 0.000 0.900 248 S HN 0.471 nan 8.310 nan 0.000 0.469 249 S N 0.797 116.333 115.700 -0.273 0.000 2.775 249 S HA 0.533 5.052 4.470 0.082 0.000 0.277 249 S C -1.036 173.247 174.600 -0.529 0.000 1.156 249 S CA -0.514 57.454 58.200 -0.386 0.000 1.081 249 S CB 1.183 64.067 63.200 -0.526 0.000 1.054 249 S HN 0.418 nan 8.310 nan 0.000 0.482 250 I N 3.926 124.324 120.570 -0.286 0.000 2.330 250 I HA 0.421 4.641 4.170 0.082 0.000 0.289 250 I C -1.261 174.881 176.117 0.042 0.000 1.001 250 I CA -0.525 60.658 61.300 -0.194 0.000 1.193 250 I CB 0.843 38.791 38.000 -0.087 0.000 1.345 250 I HN 0.421 nan 8.210 nan 0.000 0.461 251 F N 4.225 124.165 119.950 -0.016 0.000 2.375 251 F HA 0.633 5.217 4.527 0.095 0.000 0.361 251 F C 0.776 176.572 175.800 -0.007 0.000 1.117 251 F CA -1.694 56.297 58.000 -0.014 0.000 1.037 251 F CB 1.059 40.058 39.000 -0.003 0.000 1.192 251 F HN 0.615 nan 8.300 nan 0.000 0.452 252 G N 1.697 110.604 108.800 0.179 0.000 3.436 252 G HA2 -0.032 3.977 3.960 0.082 0.000 0.685 252 G HA3 -0.032 3.977 3.960 0.082 0.000 0.685 252 G C 0.388 175.335 174.900 0.078 0.000 1.039 252 G CA -0.197 44.983 45.100 0.133 0.000 0.879 252 G HN 0.983 nan 8.290 nan 0.000 0.478 253 S N -0.216 115.516 115.700 0.053 0.000 2.548 253 S HA 0.639 5.159 4.470 0.082 0.000 0.215 253 S C 0.914 175.515 174.600 0.003 0.000 0.976 253 S CA 1.017 59.225 58.200 0.014 0.000 0.908 253 S CB 0.698 63.901 63.200 0.006 0.000 0.781 253 S HN 2.082 nan 8.310 nan 0.000 0.519 254 S N -0.220 115.506 115.700 0.044 0.000 2.543 254 S HA 0.360 4.879 4.470 0.082 0.000 0.273 254 S C -0.771 173.910 174.600 0.134 0.000 1.152 254 S CA -0.550 57.676 58.200 0.043 0.000 0.910 254 S CB 1.230 64.444 63.200 0.023 0.000 1.105 254 S HN 0.055 nan 8.310 nan 0.000 0.465 255 D N 2.267 122.710 120.400 0.071 0.000 2.265 255 D HA -0.022 4.667 4.640 0.082 0.000 0.208 255 D C 1.510 177.932 176.300 0.203 0.000 0.977 255 D CA 1.250 55.311 54.000 0.101 0.000 0.871 255 D CB 0.056 40.854 40.800 -0.003 0.000 0.925 255 D HN 0.425 nan 8.370 nan 0.000 0.485 256 S N -0.141 115.629 115.700 0.117 0.000 2.496 256 S HA 0.022 4.542 4.470 0.082 0.000 0.224 256 S C 0.960 175.582 174.600 0.036 0.000 0.996 256 S CA 0.170 58.413 58.200 0.071 0.000 0.927 256 S CB 0.242 63.457 63.200 0.024 0.000 0.774 256 S HN 0.178 nan 8.310 nan 0.000 0.524 257 K N 2.895 123.316 120.400 0.034 0.000 2.480 257 K HA 0.092 4.461 4.320 0.082 0.000 0.241 257 K C 1.070 177.441 176.600 -0.382 0.000 1.261 257 K CA -0.035 56.189 56.287 -0.105 0.000 1.193 257 K CB -0.108 32.347 32.500 -0.075 0.000 1.598 257 K HN 0.334 nan 8.250 nan 0.000 0.278 258 T N -3.132 111.215 114.554 -0.346 0.000 3.007 258 T HA -0.161 4.239 4.350 0.082 0.000 0.270 258 T C 1.866 176.226 174.700 -0.567 0.000 1.107 258 T CA 1.243 63.004 62.100 -0.564 0.000 1.118 258 T CB -0.144 68.615 68.868 -0.181 0.000 0.889 258 T HN 0.317 nan 8.240 nan 0.000 0.506 259 S N 1.378 116.844 115.700 -0.391 0.000 2.507 259 S HA -0.090 4.429 4.470 0.082 0.000 0.235 259 S C 1.381 175.761 174.600 -0.367 0.000 0.988 259 S CA 0.654 58.671 58.200 -0.305 0.000 0.944 259 S CB -0.403 62.676 63.200 -0.202 0.000 0.762 259 S HN 0.367 nan 8.310 nan 0.000 0.526 260 D N 1.809 121.891 120.400 -0.531 0.000 2.269 260 D HA 0.056 4.745 4.640 0.082 0.000 0.208 260 D C 0.257 176.290 176.300 -0.444 0.000 0.963 260 D CA 0.583 54.304 54.000 -0.465 0.000 0.864 260 D CB -0.577 39.988 40.800 -0.391 0.000 0.936 260 D HN 0.421 nan 8.370 nan 0.000 0.505 261 D N -0.690 119.356 120.400 -0.591 0.000 2.493 261 D HA 0.198 4.887 4.640 0.082 0.000 0.240 261 D C 1.482 177.653 176.300 -0.216 0.000 1.142 261 D CA 1.244 55.085 54.000 -0.264 0.000 0.872 261 D CB 0.466 41.154 40.800 -0.187 0.000 1.173 261 D HN 0.252 nan 8.370 nan 0.000 0.467 262 G N 2.949 111.634 108.800 -0.192 0.000 2.179 262 G HA2 -0.280 3.730 3.960 0.082 0.000 0.260 262 G HA3 -0.280 3.730 3.960 0.082 0.000 0.260 262 G C 0.574 175.255 174.900 -0.365 0.000 0.977 262 G CA 0.823 45.774 45.100 -0.248 0.000 0.641 262 G HN 0.591 nan 8.290 nan 0.000 0.533 263 K N -1.160 119.019 120.400 -0.368 0.000 2.209 263 K HA 0.802 5.171 4.320 0.082 0.000 0.252 263 K C 0.992 177.313 176.600 -0.464 0.000 1.062 263 K CA -0.749 55.256 56.287 -0.470 0.000 1.003 263 K CB 0.624 32.891 32.500 -0.388 0.000 1.495 263 K HN 0.406 nan 8.250 nan 0.000 0.641 264 L N 0.368 121.321 121.223 -0.450 0.000 3.737 264 L HA -0.259 4.130 4.340 0.082 0.000 0.418 264 L C -0.791 175.783 176.870 -0.493 0.000 1.216 264 L CA 0.466 55.076 54.840 -0.382 0.000 0.915 264 L CB -1.648 40.302 42.059 -0.181 0.000 1.834 264 L HN 0.456 nan 8.230 nan 0.000 0.943 265 K N 1.281 121.212 120.400 -0.782 0.000 2.262 265 K HA 0.571 4.940 4.320 0.082 0.000 0.288 265 K C -0.063 176.141 176.600 -0.661 0.000 1.090 265 K CA 0.094 55.665 56.287 -1.194 0.000 0.918 265 K CB 0.605 31.797 32.500 -2.181 0.000 1.139 265 K HN 0.221 nan 8.250 nan 0.000 0.462 266 I N 1.648 122.118 120.570 -0.167 0.000 2.582 266 I HA 0.206 4.426 4.170 0.082 0.000 0.292 266 I C -0.350 176.050 176.117 0.473 0.000 1.066 266 I CA -0.754 60.600 61.300 0.092 0.000 1.053 266 I CB 2.548 40.383 38.000 -0.275 0.000 1.241 266 I HN 0.335 nan 8.210 nan 0.000 0.421 267 T N 6.664 121.505 114.554 0.479 0.000 2.779 267 T HA 0.588 4.987 4.350 0.082 0.000 0.280 267 T C -0.400 174.513 174.700 0.354 0.000 0.987 267 T CA -0.452 61.943 62.100 0.493 0.000 0.966 267 T CB 0.878 70.055 68.868 0.515 0.000 0.933 267 T HN 0.258 nan 8.240 nan 0.000 0.442 268 L N 5.401 126.801 121.223 0.296 0.000 2.298 268 L HA 0.595 4.984 4.340 0.082 0.000 0.284 268 L C -0.228 176.654 176.870 0.020 0.000 1.013 268 L CA -0.911 54.053 54.840 0.206 0.000 0.824 268 L CB 0.656 42.894 42.059 0.299 0.000 1.221 268 L HN 0.846 nan 8.230 nan 0.000 0.418 269 H N -0.653 118.302 119.070 -0.192 0.000 2.930 269 H HA 0.459 5.065 4.556 0.083 0.000 0.371 269 H C -0.292 174.801 175.328 -0.390 0.000 1.169 269 H CA -0.941 54.771 56.048 -0.561 0.000 1.157 269 H CB 0.939 29.915 29.762 -1.310 0.000 1.789 269 H HN 0.590 nan 8.280 nan 0.000 0.547 270 H N -0.715 118.109 119.070 -0.410 0.000 2.861 270 H HA -0.195 4.410 4.556 0.082 0.000 0.289 270 H C -0.585 174.485 175.328 -0.430 0.000 1.176 270 H CA 1.009 56.736 56.048 -0.535 0.000 1.146 270 H CB -1.458 27.554 29.762 -1.251 0.000 1.330 270 H HN 0.718 nan 8.280 nan 0.000 0.379 271 N N 1.039 119.629 118.700 -0.182 0.000 2.524 271 N HA 0.281 5.071 4.740 0.082 0.000 0.283 271 N C 0.359 175.754 175.510 -0.192 0.000 1.142 271 N CA -0.490 52.467 53.050 -0.154 0.000 0.984 271 N CB 1.437 39.867 38.487 -0.096 0.000 1.155 271 N HN 0.329 nan 8.380 nan 0.000 0.467 272 R N 1.627 122.013 120.500 -0.189 0.000 2.387 272 R HA 0.298 4.687 4.340 0.082 0.000 0.314 272 R C -1.393 174.837 176.300 -0.116 0.000 0.958 272 R CA -0.496 55.563 56.100 -0.068 0.000 0.846 272 R CB 0.544 30.824 30.300 -0.033 0.000 1.147 272 R HN 0.512 nan 8.270 nan 0.000 0.447 273 Y N 3.476 123.809 120.300 0.054 0.000 2.447 273 Y HA 0.305 4.900 4.550 0.074 0.000 0.325 273 Y C -0.185 175.799 175.900 0.140 0.000 0.976 273 Y CA -0.685 57.484 58.100 0.114 0.000 1.280 273 Y CB 1.432 39.879 38.460 -0.021 0.000 1.104 273 Y HN 0.338 nan 8.280 nan 0.000 0.486 274 K N 3.239 123.856 120.400 0.362 0.000 2.274 274 K HA 0.336 4.705 4.320 0.082 0.000 0.262 274 K C -0.298 176.445 176.600 0.238 0.000 0.961 274 K CA -0.466 55.996 56.287 0.292 0.000 0.833 274 K CB 0.546 33.269 32.500 0.371 0.000 1.102 274 K HN 0.689 nan 8.250 nan 0.000 0.436 275 N N 2.975 121.798 118.700 0.204 0.000 2.725 275 N HA -0.185 4.604 4.740 0.082 0.000 0.251 275 N C -0.988 174.584 175.510 0.105 0.000 1.031 275 N CA 0.857 54.021 53.050 0.190 0.000 0.720 275 N CB -0.789 37.822 38.487 0.206 0.000 0.930 275 N HN 0.484 nan 8.380 nan 0.000 0.543 276 I N 0.313 120.969 120.570 0.143 0.000 2.359 276 I HA 0.171 4.391 4.170 0.082 0.000 0.294 276 I C 1.910 178.033 176.117 0.009 0.000 0.987 276 I CA -0.529 60.809 61.300 0.064 0.000 1.225 276 I CB 1.635 39.716 38.000 0.136 0.000 1.366 276 I HN -0.210 nan 8.210 nan 0.000 0.466 277 V N 5.449 125.334 119.914 -0.049 0.000 2.283 277 V HA -0.116 4.054 4.120 0.082 0.000 0.243 277 V C 0.819 176.649 176.094 -0.439 0.000 1.039 277 V CA 1.460 63.675 62.300 -0.142 0.000 1.016 277 V CB -0.413 31.386 31.823 -0.040 0.000 0.650 277 V HN 0.942 nan 8.190 nan 0.000 0.449 278 Q N -1.984 117.544 119.800 -0.453 0.000 2.738 278 Q HA 0.598 4.987 4.340 0.082 0.000 0.301 278 Q C -0.493 175.124 176.000 -0.639 0.000 0.901 278 Q CA -0.511 54.785 55.803 -0.844 0.000 0.756 278 Q CB 1.847 30.143 28.738 -0.737 0.000 1.463 278 Q HN 0.802 nan 8.270 nan 0.000 0.432 279 A N -0.728 121.595 122.820 -0.829 0.000 2.360 279 A HA 0.128 4.498 4.320 0.082 0.000 0.289 279 A C 0.088 177.481 177.584 -0.319 0.000 1.437 279 A CA 0.772 52.628 52.037 -0.301 0.000 0.734 279 A CB -1.954 16.944 19.000 -0.170 0.000 1.145 279 A HN 1.676 nan 8.150 nan 0.000 0.374 280 A N 1.635 124.278 122.820 -0.295 0.000 3.253 280 A HA 0.697 5.067 4.320 0.082 0.000 0.290 280 A C -2.085 175.417 177.584 -0.137 0.000 0.950 280 A CA -0.453 51.345 52.037 -0.398 0.000 0.986 280 A CB 0.891 19.518 19.000 -0.621 0.000 1.104 280 A HN 0.615 nan 8.150 nan 0.000 0.481 281 P HA 0.411 nan 4.420 nan 0.000 0.285 281 P C -0.835 176.401 177.300 -0.107 0.000 1.285 281 P CA -0.776 62.126 63.100 -0.330 0.000 0.854 281 P CB 1.319 32.630 31.700 -0.650 0.000 1.180 282 R N 0.969 121.363 120.500 -0.177 0.000 2.229 282 R HA 0.496 4.885 4.340 0.082 0.000 0.328 282 R C -1.295 174.952 176.300 -0.089 0.000 1.009 282 R CA -0.541 55.553 56.100 -0.011 0.000 0.864 282 R CB 0.454 30.753 30.300 -0.002 0.000 1.085 282 R HN 0.279 nan 8.270 nan 0.000 0.453 283 V N 5.554 125.473 119.914 0.008 0.000 2.540 283 V HA 0.501 4.670 4.120 0.082 0.000 0.302 283 V C -0.145 175.949 176.094 0.000 0.000 1.035 283 V CA -0.864 61.471 62.300 0.059 0.000 0.873 283 V CB 1.921 33.824 31.823 0.133 0.000 0.992 283 V HN 0.769 nan 8.190 nan 0.000 0.428 284 R N 2.952 123.454 120.500 0.004 0.000 2.514 284 R HA 0.644 5.033 4.340 0.082 0.000 0.301 284 R C -0.055 176.255 176.300 0.017 0.000 0.962 284 R CA -0.582 55.438 56.100 -0.134 0.000 0.882 284 R CB 1.161 31.392 30.300 -0.115 0.000 1.143 284 R HN 0.636 nan 8.270 nan 0.000 0.452 285 F N -0.664 119.277 119.950 -0.014 0.000 2.586 285 F HA -0.290 4.286 4.527 0.082 0.000 0.638 285 F C 1.257 177.007 175.800 -0.083 0.000 0.493 285 F CA 1.765 59.735 58.000 -0.050 0.000 0.761 285 F CB -1.595 37.359 39.000 -0.076 0.000 1.635 285 F HN 0.741 nan 8.300 nan 0.000 0.259 286 G N 0.768 109.624 108.800 0.094 0.000 2.483 286 G HA2 0.413 4.422 3.960 0.082 0.000 0.248 286 G HA3 0.413 4.422 3.960 0.082 0.000 0.248 286 G C -0.247 174.595 174.900 -0.097 0.000 1.248 286 G CA -0.404 44.660 45.100 -0.060 0.000 0.838 286 G HN 0.344 nan 8.290 nan 0.000 0.566 287 Q N 0.464 120.055 119.800 -0.349 0.000 2.452 287 Q HA 0.265 4.654 4.340 0.082 0.000 0.230 287 Q C -0.503 175.413 176.000 -0.141 0.000 1.180 287 Q CA -0.168 55.287 55.803 -0.580 0.000 0.914 287 Q CB 1.055 28.889 28.738 -1.508 0.000 1.408 287 Q HN 0.220 nan 8.270 nan 0.000 0.520 288 V N 2.750 122.882 119.914 0.364 0.000 2.347 288 V HA 0.145 4.314 4.120 0.082 0.000 0.280 288 V C -0.239 176.329 176.094 0.790 0.000 1.021 288 V CA -0.707 61.898 62.300 0.509 0.000 0.847 288 V CB 1.160 33.211 31.823 0.381 0.000 0.990 288 V HN 0.695 nan 8.190 nan 0.000 0.444 289 H N 4.239 123.744 119.070 0.725 0.000 2.652 289 H HA 0.557 5.163 4.556 0.083 0.000 0.298 289 H C -1.163 174.418 175.328 0.421 0.000 1.076 289 H CA -0.587 55.800 56.048 0.564 0.000 1.360 289 H CB 1.385 31.449 29.762 0.504 0.000 1.421 289 H HN 0.472 nan 8.280 nan 0.000 0.464 290 V N 8.007 128.131 119.914 0.350 0.000 2.349 290 V HA 0.163 4.332 4.120 0.082 0.000 0.284 290 V C -1.076 175.101 176.094 0.138 0.000 1.014 290 V CA -0.636 61.746 62.300 0.136 0.000 0.826 290 V CB 0.187 31.959 31.823 -0.085 0.000 1.009 290 V HN 0.659 nan 8.190 nan 0.000 0.431 291 Y N 1.618 121.873 120.300 -0.076 0.000 2.524 291 Y HA 0.549 5.150 4.550 0.084 0.000 0.347 291 Y C 0.159 176.016 175.900 -0.071 0.000 1.005 291 Y CA -1.425 56.626 58.100 -0.082 0.000 1.025 291 Y CB 1.258 39.568 38.460 -0.249 0.000 1.275 291 Y HN 0.599 nan 8.280 nan 0.000 0.460 292 N N 1.634 120.364 118.700 0.050 0.000 2.725 292 N HA -0.265 4.525 4.740 0.082 0.000 0.249 292 N C -1.224 174.154 175.510 -0.221 0.000 1.103 292 N CA 0.628 53.572 53.050 -0.177 0.000 0.707 292 N CB -0.676 37.452 38.487 -0.598 0.000 1.043 292 N HN 0.691 nan 8.380 nan 0.000 0.553 293 N N 0.419 119.137 118.700 0.030 0.000 2.508 293 N HA 0.252 5.041 4.740 0.082 0.000 0.285 293 N C -0.935 174.664 175.510 0.147 0.000 1.144 293 N CA -0.025 53.057 53.050 0.054 0.000 0.978 293 N CB 1.065 39.633 38.487 0.135 0.000 1.180 293 N HN 0.151 nan 8.380 nan 0.000 0.484 294 Y N 1.618 121.847 120.300 -0.119 0.000 2.341 294 Y HA 0.378 4.982 4.550 0.090 0.000 0.338 294 Y C -1.501 174.341 175.900 -0.096 0.000 0.965 294 Y CA -0.918 57.170 58.100 -0.019 0.000 1.108 294 Y CB 0.536 38.996 38.460 -0.000 0.000 1.180 294 Y HN 0.379 nan 8.280 nan 0.000 0.458 295 Y N 4.142 124.187 120.300 -0.426 0.000 2.341 295 Y HA 0.466 5.060 4.550 0.073 0.000 0.338 295 Y C -0.653 174.854 175.900 -0.655 0.000 0.965 295 Y CA -1.023 56.883 58.100 -0.322 0.000 1.108 295 Y CB 1.651 40.019 38.460 -0.153 0.000 1.180 295 Y HN 0.569 nan 8.280 nan 0.000 0.458 296 E N 1.604 121.637 120.200 -0.279 0.000 2.290 296 E HA 0.863 5.262 4.350 0.082 0.000 0.274 296 E C -0.685 175.901 176.600 -0.023 0.000 0.889 296 E CA -1.174 55.088 56.400 -0.230 0.000 0.760 296 E CB 2.530 32.116 29.700 -0.190 0.000 1.206 296 E HN 0.774 nan 8.360 nan 0.000 0.419 297 G N 0.621 109.387 108.800 -0.057 0.000 2.428 297 G HA2 0.472 4.481 3.960 0.082 0.000 0.304 297 G HA3 0.472 4.481 3.960 0.082 0.000 0.304 297 G C -1.559 173.338 174.900 -0.006 0.000 1.303 297 G CA -0.358 44.769 45.100 0.045 0.000 0.825 297 G HN 0.545 nan 8.290 nan 0.000 0.484 298 S N -1.469 114.278 115.700 0.078 0.000 2.547 298 S HA 0.548 5.068 4.470 0.082 0.000 0.281 298 S C 1.242 175.914 174.600 0.119 0.000 1.118 298 S CA 0.677 58.911 58.200 0.056 0.000 0.947 298 S CB 1.466 64.699 63.200 0.055 0.000 1.053 298 S HN 1.565 nan 8.310 nan 0.000 0.482 299 T N 0.711 115.325 114.554 0.099 0.000 3.072 299 T HA -0.021 4.378 4.350 0.082 0.000 0.266 299 T C 1.319 176.069 174.700 0.084 0.000 1.127 299 T CA 1.190 63.367 62.100 0.129 0.000 1.107 299 T CB -0.387 68.546 68.868 0.108 0.000 0.910 299 T HN 0.694 nan 8.240 nan 0.000 0.513 300 S N 0.032 115.771 115.700 0.064 0.000 2.554 300 S HA 0.338 4.857 4.470 0.082 0.000 0.226 300 S C 0.711 175.339 174.600 0.047 0.000 0.980 300 S CA -0.471 57.757 58.200 0.047 0.000 0.939 300 S CB -0.061 63.159 63.200 0.033 0.000 0.832 300 S HN 0.395 nan 8.310 nan 0.000 0.486 301 S N 2.257 117.996 115.700 0.065 0.000 2.560 301 S HA 0.172 4.692 4.470 0.082 0.000 0.284 301 S C 1.373 175.997 174.600 0.040 0.000 1.327 301 S CA 0.199 58.438 58.200 0.065 0.000 1.055 301 S CB 0.582 63.844 63.200 0.104 0.000 0.868 301 S HN 0.629 nan 8.310 nan 0.000 0.506 302 S N 2.756 118.470 115.700 0.023 0.000 2.527 302 S HA -0.003 4.516 4.470 0.082 0.000 0.222 302 S C 1.472 176.042 174.600 -0.050 0.000 0.985 302 S CA 0.666 58.863 58.200 -0.006 0.000 0.921 302 S CB -0.243 62.955 63.200 -0.003 0.000 0.772 302 S HN 0.805 nan 8.310 nan 0.000 0.529 303 S N -0.510 115.153 115.700 -0.062 0.000 2.748 303 S HA 0.335 4.854 4.470 0.082 0.000 0.241 303 S C -0.097 174.252 174.600 -0.418 0.000 1.064 303 S CA -0.372 57.690 58.200 -0.230 0.000 0.892 303 S CB -0.349 62.757 63.200 -0.156 0.000 0.810 303 S HN 0.430 nan 8.310 nan 0.000 0.555 304 Y N 3.530 123.857 120.300 0.045 0.000 2.535 304 Y HA 0.526 5.019 4.550 -0.095 0.000 0.351 304 Y C -2.907 173.026 175.900 0.056 0.000 1.050 304 Y CA -2.758 55.366 58.100 0.040 0.000 1.168 304 Y CB 1.122 39.614 38.460 0.053 0.000 1.116 304 Y HN 0.233 nan 8.280 nan 0.000 0.654 305 P HA -0.007 nan 4.420 nan 0.000 0.271 305 P C -0.130 177.259 177.300 0.147 0.000 1.216 305 P CA -0.048 63.136 63.100 0.139 0.000 0.771 305 P CB 0.903 32.655 31.700 0.086 0.000 0.864 306 F N 3.009 122.977 119.950 0.029 0.000 2.578 306 F HA 0.065 4.658 4.527 0.110 0.000 0.376 306 F C 1.506 177.296 175.800 -0.017 0.000 1.085 306 F CA 0.930 58.924 58.000 -0.009 0.000 1.260 306 F CB 0.812 39.797 39.000 -0.025 0.000 1.095 306 F HN 0.315 nan 8.300 nan 0.000 0.573 307 S N 4.806 120.104 115.700 -0.670 0.000 2.811 307 S HA 0.237 4.756 4.470 0.082 0.000 0.237 307 S C -0.770 173.492 174.600 -0.564 0.000 1.038 307 S CA 0.460 58.419 58.200 -0.401 0.000 0.881 307 S CB -0.106 62.969 63.200 -0.208 0.000 0.815 307 S HN 0.727 nan 8.310 nan 0.000 0.582 308 Y N -1.931 117.750 120.300 -1.033 0.000 2.656 308 Y HA 0.832 5.449 4.550 0.112 0.000 0.334 308 Y C 0.314 175.765 175.900 -0.747 0.000 1.179 308 Y CA -0.711 56.934 58.100 -0.759 0.000 1.050 308 Y CB 0.798 39.061 38.460 -0.329 0.000 1.308 308 Y HN 0.026 nan 8.280 nan 0.000 0.456 309 A N 0.555 123.215 122.820 -0.268 0.000 1.896 309 A HA 0.277 4.646 4.320 0.082 0.000 0.213 309 A C -0.309 177.203 177.584 -0.119 0.000 1.306 309 A CA 0.329 52.102 52.037 -0.440 0.000 0.626 309 A CB -0.159 18.238 19.000 -1.004 0.000 0.994 309 A HN 0.636 nan 8.150 nan 0.000 0.475 310 W N 0.275 121.604 121.300 0.047 0.000 2.433 310 W HA 0.610 5.319 4.660 0.081 0.000 0.315 310 W C 0.153 176.780 176.519 0.181 0.000 1.087 310 W CA -1.368 56.028 57.345 0.085 0.000 1.205 310 W CB 0.324 29.782 29.460 -0.003 0.000 1.288 310 W HN 0.365 nan 8.180 nan 0.000 0.504 311 G N 4.325 113.400 108.800 0.458 0.000 2.404 311 G HA2 0.434 4.444 3.960 0.082 0.000 0.316 311 G HA3 0.434 4.444 3.960 0.082 0.000 0.316 311 G C -0.474 174.563 174.900 0.228 0.000 1.074 311 G CA -0.590 44.677 45.100 0.279 0.000 0.989 311 G HN 0.293 nan 8.290 nan 0.000 0.430 312 I N 3.841 124.506 120.570 0.158 0.000 2.227 312 I HA 0.194 4.414 4.170 0.082 0.000 0.297 312 I C 1.249 177.477 176.117 0.185 0.000 1.173 312 I CA -0.648 60.727 61.300 0.125 0.000 1.356 312 I CB -0.207 37.824 38.000 0.051 0.000 1.485 312 I HN 0.362 nan 8.210 nan 0.000 0.604 313 G N 4.605 113.483 108.800 0.131 0.000 2.543 313 G HA2 0.191 4.200 3.960 0.082 0.000 0.290 313 G HA3 0.191 4.200 3.960 0.082 0.000 0.290 313 G C -0.019 174.822 174.900 -0.098 0.000 1.310 313 G CA -0.736 44.381 45.100 0.028 0.000 1.025 313 G HN 0.551 nan 8.290 nan 0.000 0.502 314 K N -0.218 120.051 120.400 -0.219 0.000 2.466 314 K HA 0.070 4.439 4.320 0.082 0.000 0.278 314 K C 0.844 177.124 176.600 -0.532 0.000 1.048 314 K CA 1.135 57.216 56.287 -0.342 0.000 1.088 314 K CB -0.093 32.157 32.500 -0.417 0.000 0.884 314 K HN 0.610 nan 8.250 nan 0.000 0.478 315 S N 2.050 117.568 115.700 -0.302 0.000 3.445 315 S HA -0.181 4.339 4.470 0.082 0.000 0.319 315 S C -0.114 174.411 174.600 -0.124 0.000 1.209 315 S CA 0.819 58.897 58.200 -0.203 0.000 0.934 315 S CB -1.438 61.642 63.200 -0.200 0.000 0.999 315 S HN 0.902 nan 8.310 nan 0.000 0.582 316 S N 0.760 116.400 115.700 -0.099 0.000 2.572 316 S HA 0.509 5.029 4.470 0.082 0.000 0.279 316 S C 0.070 174.720 174.600 0.083 0.000 1.341 316 S CA -0.419 57.781 58.200 0.001 0.000 1.043 316 S CB 1.025 64.239 63.200 0.024 0.000 0.887 316 S HN 0.338 nan 8.310 nan 0.000 0.516 317 K N 2.084 122.572 120.400 0.147 0.000 3.271 317 K HA 0.351 4.720 4.320 0.082 0.000 0.192 317 K C -0.624 176.256 176.600 0.465 0.000 1.108 317 K CA -0.148 56.307 56.287 0.280 0.000 0.902 317 K CB 0.158 32.790 32.500 0.221 0.000 0.889 317 K HN 0.672 nan 8.250 nan 0.000 0.520 318 I N 1.347 122.104 120.570 0.312 0.000 2.598 318 I HA -0.031 4.188 4.170 0.082 0.000 0.284 318 I C -0.112 176.193 176.117 0.315 0.000 1.140 318 I CA -0.154 61.320 61.300 0.290 0.000 1.420 318 I CB 0.098 38.135 38.000 0.060 0.000 1.387 318 I HN 0.191 nan 8.210 nan 0.000 0.553 319 Y N 6.735 127.186 120.300 0.251 0.000 2.388 319 Y HA 0.621 5.220 4.550 0.082 0.000 0.328 319 Y C -0.127 175.861 175.900 0.147 0.000 0.963 319 Y CA -0.755 57.398 58.100 0.089 0.000 1.240 319 Y CB 1.047 39.261 38.460 -0.411 0.000 1.118 319 Y HN 0.597 nan 8.280 nan 0.000 0.484 320 A N 5.764 128.582 122.820 -0.003 0.000 2.318 320 A HA 0.724 5.094 4.320 0.082 0.000 0.324 320 A C -1.046 176.569 177.584 0.051 0.000 1.170 320 A CA -0.646 51.341 52.037 -0.084 0.000 0.810 320 A CB 0.935 19.565 19.000 -0.615 0.000 1.198 320 A HN 0.781 nan 8.150 nan 0.000 0.484 321 Q N 1.592 121.511 119.800 0.197 0.000 2.285 321 Q HA 0.339 4.728 4.340 0.082 0.000 0.269 321 Q C -1.003 175.121 176.000 0.206 0.000 1.030 321 Q CA -0.970 54.951 55.803 0.196 0.000 0.788 321 Q CB 1.633 30.517 28.738 0.243 0.000 1.266 321 Q HN 0.788 nan 8.270 nan 0.000 0.438 322 N N 1.857 120.655 118.700 0.164 0.000 2.705 322 N HA -0.180 4.610 4.740 0.082 0.000 0.255 322 N C -1.327 174.310 175.510 0.210 0.000 1.008 322 N CA 0.817 53.965 53.050 0.163 0.000 0.742 322 N CB -1.010 37.558 38.487 0.135 0.000 0.906 322 N HN 0.576 nan 8.380 nan 0.000 0.541 323 N N -0.354 118.519 118.700 0.288 0.000 2.487 323 N HA 0.508 5.297 4.740 0.082 0.000 0.292 323 N C -0.270 175.433 175.510 0.322 0.000 1.108 323 N CA -0.352 52.933 53.050 0.392 0.000 0.956 323 N CB 1.916 40.809 38.487 0.677 0.000 1.176 323 N HN -0.106 nan 8.380 nan 0.000 0.484 324 V N 2.728 122.863 119.914 0.369 0.000 2.444 324 V HA 0.491 4.660 4.120 0.082 0.000 0.294 324 V C -0.073 176.193 176.094 0.287 0.000 1.022 324 V CA -0.627 61.860 62.300 0.311 0.000 0.850 324 V CB 1.419 33.465 31.823 0.372 0.000 0.992 324 V HN 0.491 nan 8.190 nan 0.000 0.426 325 I N 3.839 124.458 120.570 0.081 0.000 2.418 325 I HA 0.487 4.706 4.170 0.082 0.000 0.287 325 I C -0.970 175.072 176.117 -0.125 0.000 1.008 325 I CA -0.360 60.884 61.300 -0.094 0.000 1.104 325 I CB 2.012 39.838 38.000 -0.291 0.000 1.264 325 I HN 0.460 nan 8.210 nan 0.000 0.438 326 D N 6.466 126.749 120.400 -0.194 0.000 2.438 326 D HA 0.393 5.083 4.640 0.082 0.000 0.257 326 D C -0.913 175.250 176.300 -0.228 0.000 1.148 326 D CA 0.053 53.974 54.000 -0.131 0.000 0.902 326 D CB 1.928 42.740 40.800 0.020 0.000 1.062 326 D HN 0.051 nan 8.370 nan 0.000 0.518 327 V N 3.827 123.571 119.914 -0.284 0.000 2.498 327 V HA 0.274 4.444 4.120 0.082 0.000 0.283 327 V C -2.328 173.641 176.094 -0.208 0.000 1.015 327 V CA -1.735 60.358 62.300 -0.345 0.000 0.867 327 V CB 1.999 33.372 31.823 -0.750 0.000 1.025 327 V HN 0.206 nan 8.190 nan 0.000 0.441 328 P HA 0.183 nan 4.420 nan 0.000 0.264 328 P C 1.159 178.418 177.300 -0.068 0.000 1.183 328 P CA 1.722 64.779 63.100 -0.072 0.000 0.763 328 P CB 0.634 32.311 31.700 -0.039 0.000 0.807 329 G N 1.609 110.376 108.800 -0.055 0.000 2.205 329 G HA2 -0.285 3.724 3.960 0.082 0.000 0.261 329 G HA3 -0.285 3.724 3.960 0.082 0.000 0.261 329 G C -0.027 174.844 174.900 -0.048 0.000 0.980 329 G CA -0.099 44.977 45.100 -0.041 0.000 0.632 329 G HN 0.583 nan 8.290 nan 0.000 0.533 330 L N 2.718 123.893 121.223 -0.080 0.000 2.416 330 L HA 0.618 5.008 4.340 0.082 0.000 0.272 330 L C 1.190 178.017 176.870 -0.072 0.000 1.161 330 L CA 0.437 55.229 54.840 -0.080 0.000 0.845 330 L CB 0.973 42.935 42.059 -0.161 0.000 1.119 330 L HN 0.629 nan 8.230 nan 0.000 0.464 331 S N 3.646 119.316 115.700 -0.050 0.000 2.617 331 S HA 0.501 5.020 4.470 0.082 0.000 0.269 331 S C 1.285 175.845 174.600 -0.067 0.000 1.292 331 S CA -0.242 57.927 58.200 -0.051 0.000 1.010 331 S CB 1.225 64.401 63.200 -0.039 0.000 0.944 331 S HN 0.904 nan 8.310 nan 0.000 0.536 332 A N 2.178 124.958 122.820 -0.067 0.000 1.917 332 A HA 0.025 4.394 4.320 0.082 0.000 0.219 332 A C 2.422 179.958 177.584 -0.080 0.000 1.182 332 A CA 2.141 54.131 52.037 -0.078 0.000 0.633 332 A CB -1.759 17.204 19.000 -0.062 0.000 0.819 332 A HN 1.431 nan 8.150 nan 0.000 0.448 333 A N -0.808 121.974 122.820 -0.064 0.000 1.933 333 A HA -0.129 4.241 4.320 0.082 0.000 0.218 333 A C 1.905 179.446 177.584 -0.071 0.000 1.175 333 A CA 1.715 53.714 52.037 -0.064 0.000 0.628 333 A CB -0.278 18.687 19.000 -0.057 0.000 0.814 333 A HN 0.326 nan 8.150 nan 0.000 0.444 334 K N 0.381 120.749 120.400 -0.053 0.000 2.487 334 K HA -0.013 4.356 4.320 0.082 0.000 0.192 334 K C 1.753 178.364 176.600 0.019 0.000 1.027 334 K CA 1.129 57.404 56.287 -0.021 0.000 1.054 334 K CB -0.639 31.867 32.500 0.012 0.000 0.824 334 K HN 0.766 nan 8.250 nan 0.000 0.510 335 T N -0.802 113.714 114.554 -0.062 0.000 2.929 335 T HA -0.041 4.359 4.350 0.082 0.000 0.271 335 T C 1.317 175.917 174.700 -0.168 0.000 1.085 335 T CA 0.438 62.455 62.100 -0.138 0.000 1.125 335 T CB -0.488 68.175 68.868 -0.341 0.000 0.874 335 T HN 0.323 nan 8.240 nan 0.000 0.494 336 I N -2.325 118.175 120.570 -0.117 0.000 3.002 336 I HA 0.786 5.005 4.170 0.082 0.000 0.310 336 I C -0.976 175.003 176.117 -0.229 0.000 1.087 336 I CA -1.389 59.854 61.300 -0.095 0.000 1.017 336 I CB 2.530 40.525 38.000 -0.008 0.000 1.226 336 I HN -0.074 nan 8.210 nan 0.000 0.443 337 S N 2.967 118.365 115.700 -0.504 0.000 2.519 337 S HA 0.654 5.173 4.470 0.082 0.000 0.309 337 S C -0.889 173.240 174.600 -0.785 0.000 1.100 337 S CA -0.478 57.233 58.200 -0.815 0.000 1.059 337 S CB 1.367 63.703 63.200 -1.439 0.000 1.008 337 S HN 0.494 nan 8.310 nan 0.000 0.478 338 V N 6.375 125.900 119.914 -0.649 0.000 2.370 338 V HA 0.536 4.705 4.120 0.082 0.000 0.279 338 V C -0.692 175.061 176.094 -0.568 0.000 1.029 338 V CA -0.438 61.603 62.300 -0.431 0.000 0.870 338 V CB 0.391 32.080 31.823 -0.223 0.000 0.984 338 V HN 0.801 nan 8.190 nan 0.000 0.451 339 F N 1.695 121.558 119.950 -0.145 0.000 2.497 339 F HA 0.493 5.061 4.527 0.068 0.000 0.331 339 F C 1.060 176.799 175.800 -0.102 0.000 1.060 339 F CA -0.740 57.185 58.000 -0.125 0.000 0.989 339 F CB 1.369 40.290 39.000 -0.131 0.000 1.245 339 F HN 0.533 nan 8.300 nan 0.000 0.486 340 S N 0.397 116.162 115.700 0.109 0.000 2.563 340 S HA 0.343 4.862 4.470 0.082 0.000 0.294 340 S C 0.990 175.592 174.600 0.003 0.000 1.279 340 S CA 0.032 58.249 58.200 0.029 0.000 1.069 340 S CB 0.161 63.373 63.200 0.020 0.000 0.828 340 S HN 1.580 nan 8.310 nan 0.000 0.497 341 G N 2.389 111.178 108.800 -0.019 0.000 2.195 341 G HA2 -0.117 3.892 3.960 0.082 0.000 0.246 341 G HA3 -0.117 3.892 3.960 0.082 0.000 0.246 341 G C 0.413 175.282 174.900 -0.052 0.000 0.984 341 G CA -0.126 44.946 45.100 -0.046 0.000 0.633 341 G HN 1.586 nan 8.290 nan 0.000 0.525 342 G N 0.080 108.865 108.800 -0.025 0.000 2.333 342 G HA2 0.602 4.611 3.960 0.082 0.000 0.290 342 G HA3 0.602 4.611 3.960 0.082 0.000 0.290 342 G C 0.796 175.689 174.900 -0.011 0.000 1.150 342 G CA 1.019 46.110 45.100 -0.015 0.000 0.895 342 G HN 1.228 nan 8.290 nan 0.000 0.444 343 T N -1.456 113.098 114.554 -0.000 0.000 3.041 343 T HA 0.594 4.993 4.350 0.082 0.000 0.276 343 T C 0.570 175.283 174.700 0.021 0.000 0.948 343 T CA 0.619 62.722 62.100 0.005 0.000 0.885 343 T CB 0.549 69.421 68.868 0.006 0.000 1.175 343 T HN 1.120 nan 8.240 nan 0.000 0.529 344 A N 1.077 123.920 122.820 0.038 0.000 2.486 344 A HA 0.865 5.235 4.320 0.082 0.000 0.300 344 A C -1.878 175.752 177.584 0.077 0.000 1.048 344 A CA -0.857 51.216 52.037 0.061 0.000 0.696 344 A CB 1.949 20.999 19.000 0.084 0.000 1.278 344 A HN 0.646 nan 8.150 nan 0.000 0.405 345 L N 1.367 122.635 121.223 0.075 0.000 2.614 345 L HA 0.539 4.928 4.340 0.082 0.000 0.264 345 L C -1.967 174.930 176.870 0.045 0.000 0.940 345 L CA -0.224 54.659 54.840 0.072 0.000 0.903 345 L CB 1.562 43.661 42.059 0.066 0.000 1.306 345 L HN 0.753 nan 8.230 nan 0.000 0.410 346 Y N 5.329 125.561 120.300 -0.114 0.000 2.341 346 Y HA 0.637 5.236 4.550 0.082 0.000 0.340 346 Y C -0.779 174.945 175.900 -0.295 0.000 0.997 346 Y CA -0.209 57.730 58.100 -0.267 0.000 1.149 346 Y CB 0.787 38.928 38.460 -0.532 0.000 1.171 346 Y HN 0.716 nan 8.280 nan 0.000 0.494 347 D N 4.056 124.028 120.400 -0.713 0.000 2.863 347 D HA 0.343 5.032 4.640 0.082 0.000 0.245 347 D C -1.601 174.339 176.300 -0.600 0.000 1.211 347 D CA -0.582 53.123 54.000 -0.493 0.000 0.888 347 D CB 1.752 42.529 40.800 -0.039 0.000 1.483 347 D HN 0.502 nan 8.370 nan 0.000 0.533 348 S N 0.154 115.590 115.700 -0.440 0.000 2.542 348 S HA 0.657 5.176 4.470 0.082 0.000 0.293 348 S C 0.957 175.528 174.600 -0.048 0.000 1.089 348 S CA -0.080 57.969 58.200 -0.250 0.000 0.961 348 S CB 1.547 64.633 63.200 -0.189 0.000 1.062 348 S HN 1.303 nan 8.310 nan 0.000 0.483 349 G N 1.552 110.341 108.800 -0.018 0.000 2.166 349 G HA2 -0.248 3.761 3.960 0.082 0.000 0.260 349 G HA3 -0.248 3.761 3.960 0.082 0.000 0.260 349 G C 0.155 175.095 174.900 0.068 0.000 0.986 349 G CA 0.284 45.405 45.100 0.034 0.000 0.683 349 G HN 1.135 nan 8.290 nan 0.000 0.527 350 T N 0.884 115.480 114.554 0.070 0.000 2.867 350 T HA 0.427 4.827 4.350 0.082 0.000 0.297 350 T C 0.583 175.311 174.700 0.048 0.000 0.989 350 T CA 0.274 62.434 62.100 0.101 0.000 1.159 350 T CB 1.166 70.097 68.868 0.104 0.000 0.928 350 T HN 0.307 nan 8.240 nan 0.000 0.538 351 L N 4.322 125.581 121.223 0.060 0.000 2.298 351 L HA 0.509 4.899 4.340 0.082 0.000 0.284 351 L C -0.606 176.267 176.870 0.005 0.000 1.013 351 L CA -0.983 53.880 54.840 0.038 0.000 0.824 351 L CB 1.411 43.512 42.059 0.070 0.000 1.221 351 L HN 0.428 nan 8.230 nan 0.000 0.418 352 L N 5.437 126.642 121.223 -0.030 0.000 2.298 352 L HA 0.472 4.861 4.340 0.082 0.000 0.284 352 L C 0.082 176.925 176.870 -0.046 0.000 1.013 352 L CA 0.027 54.825 54.840 -0.069 0.000 0.824 352 L CB 0.772 42.768 42.059 -0.105 0.000 1.221 352 L HN 0.560 nan 8.230 nan 0.000 0.418 353 N N 4.337 123.013 118.700 -0.040 0.000 2.716 353 N HA -0.221 4.568 4.740 0.082 0.000 0.250 353 N C 0.981 176.491 175.510 -0.001 0.000 1.033 353 N CA 1.327 54.364 53.050 -0.022 0.000 0.727 353 N CB -1.348 37.112 38.487 -0.044 0.000 0.950 353 N HN 1.234 nan 8.380 nan 0.000 0.541 354 G N -2.792 106.018 108.800 0.017 0.000 2.179 354 G HA2 -0.309 3.700 3.960 0.082 0.000 0.260 354 G HA3 -0.309 3.700 3.960 0.082 0.000 0.260 354 G C 0.131 175.038 174.900 0.011 0.000 0.977 354 G CA 0.716 45.829 45.100 0.021 0.000 0.641 354 G HN 0.562 nan 8.290 nan 0.000 0.533 355 T N 1.333 115.887 114.554 0.001 0.000 2.797 355 T HA 0.553 4.953 4.350 0.082 0.000 0.279 355 T C 0.113 174.810 174.700 -0.006 0.000 0.991 355 T CA -0.470 61.627 62.100 -0.005 0.000 0.979 355 T CB 1.661 70.521 68.868 -0.013 0.000 0.943 355 T HN 0.364 nan 8.240 nan 0.000 0.444 356 Q N 2.659 122.458 119.800 -0.002 0.000 2.289 356 Q HA 0.451 4.841 4.340 0.082 0.000 0.273 356 Q C 0.119 176.110 176.000 -0.016 0.000 1.029 356 Q CA -0.022 55.779 55.803 -0.003 0.000 0.896 356 Q CB 0.314 29.053 28.738 0.001 0.000 1.182 356 Q HN 0.655 nan 8.270 nan 0.000 0.385 357 I N -1.081 119.476 120.570 -0.021 0.000 3.108 357 I HA 0.593 4.812 4.170 0.082 0.000 0.312 357 I C -0.757 175.339 176.117 -0.035 0.000 1.095 357 I CA -1.247 60.033 61.300 -0.033 0.000 1.000 357 I CB 2.218 40.190 38.000 -0.048 0.000 1.229 357 I HN 0.301 nan 8.210 nan 0.000 0.454 358 N N 1.978 120.653 118.700 -0.041 0.000 2.626 358 N HA 0.466 5.256 4.740 0.082 0.000 0.249 358 N C 0.303 175.791 175.510 -0.037 0.000 1.021 358 N CA -0.096 52.925 53.050 -0.049 0.000 0.886 358 N CB 1.714 40.167 38.487 -0.057 0.000 1.149 358 N HN 0.873 nan 8.380 nan 0.000 0.517 359 A N 2.247 125.059 122.820 -0.014 0.000 1.933 359 A HA -0.118 4.251 4.320 0.082 0.000 0.218 359 A C 2.143 179.731 177.584 0.006 0.000 1.175 359 A CA 1.805 53.840 52.037 -0.003 0.000 0.628 359 A CB -0.446 18.580 19.000 0.043 0.000 0.814 359 A HN 0.603 nan 8.150 nan 0.000 0.444 360 S N -0.429 115.275 115.700 0.005 0.000 2.348 360 S HA -0.038 4.481 4.470 0.082 0.000 0.221 360 S C 2.234 176.821 174.600 -0.021 0.000 1.033 360 S CA 1.604 59.801 58.200 -0.006 0.000 1.010 360 S CB -0.503 62.678 63.200 -0.033 0.000 0.891 360 S HN 0.821 nan 8.310 nan 0.000 0.442 361 A N 1.321 124.122 122.820 -0.033 0.000 1.933 361 A HA 0.178 4.547 4.320 0.082 0.000 0.218 361 A C 2.411 179.977 177.584 -0.030 0.000 1.175 361 A CA 1.844 53.863 52.037 -0.030 0.000 0.628 361 A CB -1.306 17.673 19.000 -0.035 0.000 0.814 361 A HN 0.766 nan 8.150 nan 0.000 0.444 362 A N -0.258 122.542 122.820 -0.033 0.000 2.024 362 A HA -0.152 4.218 4.320 0.082 0.000 0.220 362 A C 1.678 179.238 177.584 -0.040 0.000 1.164 362 A CA 1.539 53.553 52.037 -0.037 0.000 0.643 362 A CB -0.412 18.563 19.000 -0.043 0.000 0.806 362 A HN 0.578 nan 8.150 nan 0.000 0.451 363 N N -1.193 117.485 118.700 -0.038 0.000 2.214 363 N HA 0.174 4.963 4.740 0.082 0.000 0.214 363 N C 0.943 176.430 175.510 -0.038 0.000 1.132 363 N CA 0.747 53.770 53.050 -0.045 0.000 0.856 363 N CB 0.613 39.069 38.487 -0.052 0.000 1.020 363 N HN 0.555 nan 8.380 nan 0.000 0.509 364 G N 1.426 110.208 108.800 -0.029 0.000 2.168 364 G HA2 -0.280 3.729 3.960 0.082 0.000 0.257 364 G HA3 -0.280 3.729 3.960 0.082 0.000 0.257 364 G C 0.099 174.989 174.900 -0.016 0.000 0.997 364 G CA 0.255 45.341 45.100 -0.023 0.000 0.708 364 G HN 0.259 nan 8.290 nan 0.000 0.520 365 L N 0.474 121.689 121.223 -0.013 0.000 2.418 365 L HA 0.541 4.930 4.340 0.082 0.000 0.265 365 L C 1.379 178.253 176.870 0.007 0.000 1.143 365 L CA -0.258 54.581 54.840 -0.002 0.000 0.809 365 L CB 1.308 43.370 42.059 0.004 0.000 1.124 365 L HN 0.222 nan 8.230 nan 0.000 0.456 366 S N 0.094 115.805 115.700 0.019 0.000 2.562 366 S HA 0.019 4.539 4.470 0.082 0.000 0.281 366 S C 1.091 175.717 174.600 0.043 0.000 1.333 366 S CA -0.251 57.968 58.200 0.031 0.000 1.052 366 S CB 0.790 64.014 63.200 0.040 0.000 0.884 366 S HN 0.714 nan 8.310 nan 0.000 0.506 367 S N 2.492 118.220 115.700 0.047 0.000 2.593 367 S HA 0.104 4.623 4.470 0.082 0.000 0.217 367 S C 0.427 175.113 174.600 0.144 0.000 0.966 367 S CA -0.054 58.188 58.200 0.071 0.000 0.914 367 S CB -0.423 62.805 63.200 0.047 0.000 0.776 367 S HN 0.774 nan 8.310 nan 0.000 0.523 368 S N 1.506 117.271 115.700 0.109 0.000 2.420 368 S HA 0.516 5.035 4.470 0.082 0.000 0.313 368 S C 0.525 175.207 174.600 0.135 0.000 1.079 368 S CA -0.427 57.839 58.200 0.110 0.000 1.104 368 S CB 1.303 64.552 63.200 0.083 0.000 0.969 368 S HN 0.598 nan 8.310 nan 0.000 0.471 369 V N -0.078 119.940 119.914 0.174 0.000 3.578 369 V HA 0.600 4.769 4.120 0.082 0.000 0.290 369 V C 1.360 177.674 176.094 0.367 0.000 1.376 369 V CA 0.127 62.594 62.300 0.278 0.000 1.083 369 V CB -0.866 31.188 31.823 0.384 0.000 0.911 369 V HN 1.435 nan 8.190 nan 0.000 0.433 370 G N -0.245 108.706 108.800 0.252 0.000 2.148 370 G HA2 -0.249 3.761 3.960 0.082 0.000 0.254 370 G HA3 -0.249 3.761 3.960 0.082 0.000 0.254 370 G C -0.197 174.906 174.900 0.339 0.000 0.981 370 G CA 0.526 45.769 45.100 0.237 0.000 0.670 370 G HN 1.517 nan 8.290 nan 0.000 0.528 371 W N -0.631 120.697 121.300 0.047 0.000 3.146 371 W HA 0.722 5.430 4.660 0.080 0.000 0.319 371 W C -0.551 175.900 176.519 -0.115 0.000 1.258 371 W CA -0.670 56.673 57.345 -0.003 0.000 1.189 371 W CB 0.651 30.137 29.460 0.044 0.000 1.412 371 W HN 0.860 nan 8.180 nan 0.000 0.567 372 T N 0.363 114.702 114.554 -0.358 0.000 2.879 372 T HA 0.561 4.961 4.350 0.082 0.000 0.290 372 T C -2.817 171.418 174.700 -0.773 0.000 0.993 372 T CA -1.784 59.766 62.100 -0.916 0.000 0.975 372 T CB 1.904 70.462 68.868 -0.518 0.000 0.981 372 T HN 0.211 nan 8.240 nan 0.000 0.439 373 P HA 0.232 nan 4.420 nan 0.000 0.271 373 P C 0.731 177.806 177.300 -0.375 0.000 1.220 373 P CA -0.402 62.262 63.100 -0.727 0.000 0.768 373 P CB 1.068 32.073 31.700 -1.159 0.000 0.848 374 S N 2.682 118.230 115.700 -0.253 0.000 2.497 374 S HA 0.109 4.628 4.470 0.082 0.000 0.221 374 S C 0.737 175.188 174.600 -0.249 0.000 1.037 374 S CA -0.077 58.002 58.200 -0.203 0.000 0.920 374 S CB -0.379 62.730 63.200 -0.151 0.000 0.800 374 S HN 0.277 nan 8.310 nan 0.000 0.505 375 L N 3.944 125.030 121.223 -0.228 0.000 2.358 375 L HA 0.479 4.869 4.340 0.082 0.000 0.274 375 L C -0.367 176.485 176.870 -0.030 0.000 1.136 375 L CA -0.461 54.277 54.840 -0.170 0.000 0.970 375 L CB -0.493 41.475 42.059 -0.152 0.000 1.314 375 L HN 0.556 nan 8.230 nan 0.000 0.427 376 H N 0.015 119.042 119.070 -0.073 0.000 3.046 376 H HA 0.727 5.333 4.556 0.083 0.000 0.361 376 H C -0.082 175.214 175.328 -0.054 0.000 1.235 376 H CA -0.695 55.329 56.048 -0.040 0.000 1.146 376 H CB 0.836 30.511 29.762 -0.145 0.000 1.859 376 H HN 0.236 nan 8.280 nan 0.000 0.548 377 G N -0.012 108.858 108.800 0.117 0.000 2.494 377 G HA2 0.298 4.308 3.960 0.082 0.000 0.270 377 G HA3 0.298 4.308 3.960 0.082 0.000 0.270 377 G C -0.323 174.684 174.900 0.179 0.000 1.423 377 G CA -0.471 44.690 45.100 0.102 0.000 1.055 377 G HN 0.669 nan 8.290 nan 0.000 0.536 378 S N -1.118 114.679 115.700 0.162 0.000 2.560 378 S HA 0.157 4.677 4.470 0.082 0.000 0.284 378 S C 0.303 175.029 174.600 0.209 0.000 1.327 378 S CA -0.249 58.049 58.200 0.164 0.000 1.055 378 S CB -0.260 63.026 63.200 0.144 0.000 0.868 378 S HN 0.267 nan 8.310 nan 0.000 0.506 379 I N 4.463 125.109 120.570 0.127 0.000 2.312 379 I HA 0.218 4.438 4.170 0.082 0.000 0.290 379 I C -0.187 176.022 176.117 0.154 0.000 1.008 379 I CA -0.817 60.544 61.300 0.101 0.000 1.226 379 I CB 1.137 39.089 38.000 -0.080 0.000 1.371 379 I HN 0.502 nan 8.210 nan 0.000 0.468 380 D N 5.512 126.047 120.400 0.225 0.000 2.399 380 D HA 0.230 4.919 4.640 0.082 0.000 0.241 380 D C 0.352 176.729 176.300 0.129 0.000 1.133 380 D CA -0.030 54.083 54.000 0.187 0.000 0.890 380 D CB 1.090 42.027 40.800 0.228 0.000 1.201 380 D HN 0.578 nan 8.370 nan 0.000 0.432 381 A N 1.735 124.617 122.820 0.103 0.000 2.531 381 A HA 0.086 4.455 4.320 0.082 0.000 0.236 381 A C 1.505 179.140 177.584 0.086 0.000 1.062 381 A CA -0.099 51.987 52.037 0.082 0.000 0.760 381 A CB 0.182 19.222 19.000 0.067 0.000 0.995 381 A HN 0.499 nan 8.150 nan 0.000 0.501 382 S N 2.039 117.789 115.700 0.083 0.000 2.387 382 S HA -0.210 4.309 4.470 0.082 0.000 0.230 382 S C 2.194 176.838 174.600 0.074 0.000 1.035 382 S CA 1.607 59.861 58.200 0.089 0.000 1.014 382 S CB -0.432 62.821 63.200 0.088 0.000 0.836 382 S HN 1.107 nan 8.310 nan 0.000 0.466 383 A N 1.913 124.768 122.820 0.058 0.000 2.076 383 A HA -0.109 4.260 4.320 0.082 0.000 0.220 383 A C 1.742 179.347 177.584 0.034 0.000 1.160 383 A CA 1.370 53.433 52.037 0.043 0.000 0.653 383 A CB -0.298 18.725 19.000 0.037 0.000 0.801 383 A HN 0.456 nan 8.150 nan 0.000 0.455 384 N N -0.972 117.756 118.700 0.048 0.000 2.205 384 N HA 0.094 4.883 4.740 0.082 0.000 0.201 384 N C 1.318 176.854 175.510 0.043 0.000 1.128 384 N CA 0.496 53.572 53.050 0.044 0.000 0.867 384 N CB 0.475 39.003 38.487 0.068 0.000 0.996 384 N HN 0.225 nan 8.380 nan 0.000 0.503 385 V N 1.617 121.559 119.914 0.047 0.000 2.295 385 V HA -0.221 3.948 4.120 0.082 0.000 0.246 385 V C 2.556 178.619 176.094 -0.052 0.000 1.049 385 V CA 1.617 63.944 62.300 0.045 0.000 1.024 385 V CB -0.323 31.549 31.823 0.082 0.000 0.648 385 V HN 0.299 nan 8.190 nan 0.000 0.447 386 K N 0.009 120.299 120.400 -0.183 0.000 2.009 386 K HA -0.211 4.159 4.320 0.082 0.000 0.210 386 K C 2.343 178.711 176.600 -0.387 0.000 1.049 386 K CA 2.153 58.080 56.287 -0.600 0.000 0.929 386 K CB -0.274 31.835 32.500 -0.652 0.000 0.714 386 K HN 0.438 nan 8.250 nan 0.000 0.440 387 S N 1.105 116.691 115.700 -0.189 0.000 2.356 387 S HA -0.096 4.424 4.470 0.082 0.000 0.223 387 S C 1.636 176.211 174.600 -0.041 0.000 1.032 387 S CA 1.382 59.520 58.200 -0.104 0.000 1.005 387 S CB -0.440 62.730 63.200 -0.050 0.000 0.867 387 S HN 0.389 nan 8.310 nan 0.000 0.449 388 N N 1.244 119.956 118.700 0.020 0.000 2.120 388 N HA -0.055 4.735 4.740 0.082 0.000 0.188 388 N C 1.721 177.312 175.510 0.136 0.000 1.024 388 N CA 0.960 54.078 53.050 0.113 0.000 0.852 388 N CB -0.762 37.851 38.487 0.211 0.000 1.003 388 N HN 0.202 nan 8.380 nan 0.000 0.424 389 V N 1.505 121.467 119.914 0.081 0.000 2.323 389 V HA -0.103 4.067 4.120 0.082 0.000 0.244 389 V C 2.259 178.340 176.094 -0.022 0.000 1.041 389 V CA 1.006 63.346 62.300 0.066 0.000 1.025 389 V CB -0.381 31.470 31.823 0.046 0.000 0.656 389 V HN 0.208 nan 8.190 nan 0.000 0.451 390 I N 0.763 121.271 120.570 -0.103 0.000 2.208 390 I HA -0.260 3.959 4.170 0.082 0.000 0.245 390 I C 2.332 178.392 176.117 -0.094 0.000 1.097 390 I CA 1.570 62.784 61.300 -0.143 0.000 1.363 390 I CB -0.510 37.397 38.000 -0.156 0.000 1.051 390 I HN 0.372 nan 8.210 nan 0.000 0.413 391 N N 0.424 119.103 118.700 -0.036 0.000 2.188 391 N HA -0.161 4.628 4.740 0.082 0.000 0.184 391 N C 1.697 177.228 175.510 0.034 0.000 1.018 391 N CA 1.230 54.279 53.050 -0.003 0.000 0.858 391 N CB -0.108 38.388 38.487 0.015 0.000 0.989 391 N HN 0.528 nan 8.380 nan 0.000 0.426 392 Q N -0.795 119.061 119.800 0.093 0.000 2.353 392 Q HA 0.358 4.747 4.340 0.082 0.000 0.240 392 Q C -0.068 176.071 176.000 0.233 0.000 0.868 392 Q CA -0.202 55.708 55.803 0.178 0.000 0.944 392 Q CB 0.845 29.732 28.738 0.248 0.000 1.104 392 Q HN 0.158 nan 8.270 nan 0.000 0.531 393 A N 1.002 123.905 122.820 0.138 0.000 2.363 393 A HA 0.628 4.998 4.320 0.082 0.000 0.270 393 A C 0.507 178.126 177.584 0.058 0.000 1.121 393 A CA 0.694 52.773 52.037 0.070 0.000 0.800 393 A CB 0.151 19.141 19.000 -0.016 0.000 1.052 393 A HN 0.277 nan 8.150 nan 0.000 0.493 394 G N -0.186 108.672 108.800 0.095 0.000 2.423 394 G HA2 0.511 4.520 3.960 0.082 0.000 0.684 394 G HA3 0.511 4.520 3.960 0.082 0.000 0.684 394 G C -0.089 174.891 174.900 0.133 0.000 1.309 394 G CA -0.232 44.956 45.100 0.146 0.000 0.950 394 G HN 2.140 nan 8.290 nan 0.000 0.587 395 A N -0.772 122.078 122.820 0.051 0.000 2.366 395 A HA 0.770 5.139 4.320 0.082 0.000 0.249 395 A C 1.919 179.515 177.584 0.019 0.000 1.084 395 A CA 1.813 53.852 52.037 0.002 0.000 0.794 395 A CB 0.181 19.128 19.000 -0.088 0.000 1.034 395 A HN 2.964 nan 8.150 nan 0.000 0.491 396 G N 0.341 109.133 108.800 -0.012 0.000 2.143 396 G HA2 -0.216 3.794 3.960 0.082 0.000 0.248 396 G HA3 -0.216 3.794 3.960 0.082 0.000 0.248 396 G C 0.692 175.586 174.900 -0.011 0.000 0.991 396 G CA 0.691 45.782 45.100 -0.016 0.000 0.689 396 G HN 0.651 nan 8.290 nan 0.000 0.522 397 K N -0.869 119.526 120.400 -0.008 0.000 2.354 397 K HA 0.398 4.767 4.320 0.082 0.000 0.194 397 K C 1.968 178.505 176.600 -0.106 0.000 1.045 397 K CA 0.698 56.976 56.287 -0.015 0.000 1.026 397 K CB 0.277 32.828 32.500 0.085 0.000 0.866 397 K HN 0.535 nan 8.250 nan 0.000 0.530 398 L N 0.178 121.301 121.223 -0.167 0.000 2.739 398 L HA 0.273 4.662 4.340 0.082 0.000 0.196 398 L C 0.081 176.887 176.870 -0.107 0.000 1.405 398 L CA -0.567 54.158 54.840 -0.192 0.000 2.722 398 L CB -0.329 41.545 42.059 -0.308 0.000 2.563 398 L HN 0.126 nan 8.230 nan 0.000 1.005 399 N N 0.000 118.644 118.700 -0.093 0.000 1.763 399 N HA 0.000 4.789 4.740 0.082 0.000 0.220 399 N CA 0.000 53.021 53.050 -0.049 0.000 0.885 399 N CB 0.000 38.464 38.487 -0.039 0.000 1.341 399 N HN 0.000 nan 8.380 nan 0.000 0.667