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 2xzn_1_2 DATA FIRST_RESID 2 DATA SEQUENCE GISRDSKHKR RATGGRMPVH RKKRAFEKGR PISMTKLTTQ STTITEKRRI DATA SEQUENCE RPVRVRGGHL KFRALRLCEG NFSWGSENIT RKTKILDVKY NATNNELVRT DATA SEQUENCE KTLVKNSIVE IDSTPFREWY KLHYGIDLGL KKDRTVLGNK EKSRHVQKRV DATA SEQUENCE KRTKAQALEK NIEEQFVSQR ILACITSRPG QSGRADGYIL EGKELEFYIR DATA SEQUENCE KLQSKKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.854 174.900 -0.077 0.000 0.946 2 G CA 0.000 45.061 45.100 -0.065 0.000 0.502 3 I N 3.025 123.554 120.570 -0.068 0.000 2.577 3 I HA 0.127 4.297 4.170 -0.000 0.000 0.299 3 I C 1.307 177.369 176.117 -0.090 0.000 1.157 3 I CA 0.006 61.261 61.300 -0.076 0.000 1.418 3 I CB -0.155 37.813 38.000 -0.055 0.000 1.467 3 I HN 0.380 nan 8.210 nan 0.000 0.624 4 S N 6.727 122.351 115.700 -0.127 0.000 2.661 4 S HA 0.498 4.968 4.470 -0.000 0.000 0.265 4 S C 0.718 175.237 174.600 -0.136 0.000 1.225 4 S CA -0.796 57.322 58.200 -0.138 0.000 0.986 4 S CB 1.304 64.403 63.200 -0.169 0.000 1.008 4 S HN 0.829 nan 8.310 nan 0.000 0.565 5 R N -0.520 119.922 120.500 -0.097 0.000 2.563 5 R HA 0.204 4.544 4.340 -0.000 0.000 0.443 5 R C -1.069 175.247 176.300 0.026 0.000 0.956 5 R CA -0.554 55.528 56.100 -0.029 0.000 1.141 5 R CB -0.627 29.676 30.300 0.005 0.000 1.553 5 R HN 0.709 nan 8.270 nan 0.000 0.577 6 D N 1.770 122.161 120.400 -0.014 0.000 2.455 6 D HA -0.078 4.562 4.640 -0.000 0.000 0.241 6 D C 0.713 177.113 176.300 0.167 0.000 1.138 6 D CA 0.206 54.234 54.000 0.048 0.000 0.877 6 D CB 1.468 42.268 40.800 -0.000 0.000 1.187 6 D HN 0.220 nan 8.370 nan 0.000 0.451 7 S N 1.246 117.028 115.700 0.137 0.000 2.701 7 S HA -0.046 4.424 4.470 -0.000 0.000 0.220 7 S C 1.153 175.812 174.600 0.099 0.000 0.954 7 S CA -0.269 58.003 58.200 0.120 0.000 0.936 7 S CB -0.040 63.198 63.200 0.063 0.000 0.777 7 S HN 0.378 nan 8.310 nan 0.000 0.518 8 K N 2.042 122.530 120.400 0.147 0.000 2.062 8 K HA -0.068 4.252 4.320 -0.000 0.000 0.205 8 K C 1.609 178.267 176.600 0.097 0.000 1.051 8 K CA 1.221 57.565 56.287 0.096 0.000 0.941 8 K CB -0.635 31.909 32.500 0.073 0.000 0.719 8 K HN 0.818 nan 8.250 nan 0.000 0.440 9 H N 0.819 119.877 119.070 -0.020 0.000 2.606 9 H HA 0.150 4.706 4.556 -0.000 0.000 0.283 9 H C 0.155 175.474 175.328 -0.016 0.000 1.084 9 H CA 0.234 56.269 56.048 -0.022 0.000 1.191 9 H CB -0.131 29.616 29.762 -0.024 0.000 1.289 9 H HN -0.156 nan 8.280 nan 0.000 0.628 10 K N 1.203 121.460 120.400 -0.238 0.000 2.583 10 K HA 0.496 4.816 4.320 -0.000 0.000 0.263 10 K C 0.156 176.691 176.600 -0.108 0.000 1.038 10 K CA -0.932 55.210 56.287 -0.241 0.000 1.031 10 K CB 1.329 33.706 32.500 -0.204 0.000 1.399 10 K HN 0.220 nan 8.250 nan 0.000 0.531 11 R N 1.152 121.601 120.500 -0.085 0.000 2.451 11 R HA 0.286 4.626 4.340 -0.000 0.000 0.307 11 R C -0.414 175.865 176.300 -0.036 0.000 0.965 11 R CA -0.886 55.185 56.100 -0.049 0.000 0.865 11 R CB 1.940 32.214 30.300 -0.043 0.000 1.174 11 R HN 0.382 nan 8.270 nan 0.000 0.455 12 R N 1.933 122.420 120.500 -0.022 0.000 2.697 12 R HA -0.050 4.290 4.340 -0.000 0.000 0.265 12 R C 1.202 177.494 176.300 -0.013 0.000 1.009 12 R CA 1.273 57.365 56.100 -0.013 0.000 1.099 12 R CB 0.347 30.645 30.300 -0.003 0.000 0.965 12 R HN 0.836 nan 8.270 nan 0.000 0.428 13 A N 2.579 125.393 122.820 -0.009 0.000 1.792 13 A HA -0.339 3.981 4.320 -0.000 0.000 0.277 13 A C 1.476 179.055 177.584 -0.009 0.000 2.778 13 A CA 2.754 54.786 52.037 -0.008 0.000 0.839 13 A CB -1.803 17.195 19.000 -0.004 0.000 0.828 13 A HN 0.816 nan 8.150 nan 0.000 0.533 14 T N 0.089 114.639 114.554 -0.007 0.000 3.667 14 T HA 0.386 4.736 4.350 -0.000 0.000 0.240 14 T C 1.370 176.065 174.700 -0.009 0.000 0.919 14 T CA 0.973 63.069 62.100 -0.006 0.000 0.928 14 T CB -1.086 67.779 68.868 -0.003 0.000 1.151 14 T HN 1.608 nan 8.240 nan 0.000 0.644 15 G N 1.584 110.376 108.800 -0.013 0.000 2.362 15 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.308 15 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.308 15 G C 0.616 175.506 174.900 -0.015 0.000 0.986 15 G CA 0.244 45.334 45.100 -0.016 0.000 0.739 15 G HN 0.861 nan 8.290 nan 0.000 0.517 16 G N -0.899 107.894 108.800 -0.012 0.000 2.432 16 G HA2 0.467 4.427 3.960 -0.000 0.000 0.257 16 G HA3 0.467 4.427 3.960 -0.000 0.000 0.257 16 G C 0.477 175.369 174.900 -0.013 0.000 1.238 16 G CA -0.214 44.880 45.100 -0.010 0.000 0.838 16 G HN 0.513 nan 8.290 nan 0.000 0.547 17 R N 1.498 121.990 120.500 -0.014 0.000 2.817 17 R HA 0.125 4.465 4.340 -0.000 0.000 0.264 17 R C -0.218 176.072 176.300 -0.016 0.000 1.009 17 R CA 0.261 56.351 56.100 -0.017 0.000 1.133 17 R CB 0.300 30.590 30.300 -0.016 0.000 1.013 17 R HN 0.477 nan 8.270 nan 0.000 0.453 18 M N 4.751 124.339 119.600 -0.020 0.000 2.326 18 M HA 0.367 4.847 4.480 -0.000 0.000 0.306 18 M C -2.072 174.205 176.300 -0.038 0.000 1.054 18 M CA -2.103 53.186 55.300 -0.018 0.000 0.922 18 M CB 2.080 34.674 32.600 -0.011 0.000 1.632 18 M HN 0.571 nan 8.290 nan 0.000 0.436 19 P HA 0.179 nan 4.420 nan 0.000 0.270 19 P C -1.359 175.776 177.300 -0.274 0.000 1.221 19 P CA -0.242 62.779 63.100 -0.132 0.000 0.788 19 P CB 0.732 32.379 31.700 -0.087 0.000 0.904 20 V N 1.451 121.108 119.914 -0.430 0.000 2.851 20 V HA 0.266 4.386 4.120 -0.000 0.000 0.307 20 V C 0.585 176.311 176.094 -0.614 0.000 1.129 20 V CA -0.483 61.497 62.300 -0.534 0.000 0.932 20 V CB 1.766 33.467 31.823 -0.203 0.000 1.024 20 V HN 0.836 nan 8.190 nan 0.000 0.426 21 H N 2.335 121.412 119.070 0.011 0.000 3.622 21 H HA 0.220 4.776 4.556 -0.000 0.000 0.259 21 H C 0.636 175.969 175.328 0.007 0.000 1.145 21 H CA -0.562 55.491 56.048 0.009 0.000 1.178 21 H CB 1.203 30.972 29.762 0.012 0.000 1.542 21 H HN 0.629 nan 8.280 nan 0.000 0.586 22 R N 2.010 122.609 120.500 0.165 0.000 2.294 22 R HA 0.390 4.730 4.340 -0.000 0.000 0.319 22 R C -0.460 175.855 176.300 0.025 0.000 0.984 22 R CA -0.723 55.440 56.100 0.106 0.000 0.861 22 R CB 2.087 32.466 30.300 0.131 0.000 1.104 22 R HN -0.094 nan 8.270 nan 0.000 0.451 23 K N 2.590 122.995 120.400 0.009 0.000 2.187 23 K HA 0.039 4.359 4.320 -0.000 0.000 0.247 23 K C -0.431 176.137 176.600 -0.053 0.000 1.019 23 K CA -0.217 56.057 56.287 -0.022 0.000 0.893 23 K CB 0.636 33.125 32.500 -0.018 0.000 1.025 23 K HN 0.532 nan 8.250 nan 0.000 0.500 24 K N 3.137 123.490 120.400 -0.078 0.000 2.436 24 K HA -0.011 4.309 4.320 -0.000 0.000 0.282 24 K C -0.285 176.215 176.600 -0.165 0.000 1.044 24 K CA 0.480 56.691 56.287 -0.127 0.000 1.028 24 K CB 0.389 32.814 32.500 -0.125 0.000 0.919 24 K HN 0.381 nan 8.250 nan 0.000 0.474 25 R N 1.870 122.202 120.500 -0.280 0.000 2.297 25 R HA 0.147 4.487 4.340 -0.000 0.000 0.308 25 R C 1.065 177.067 176.300 -0.496 0.000 1.029 25 R CA -0.261 55.617 56.100 -0.369 0.000 0.929 25 R CB 1.190 31.214 30.300 -0.461 0.000 1.046 25 R HN 0.754 nan 8.270 nan 0.000 0.461 26 A N 3.520 126.193 122.820 -0.245 0.000 2.054 26 A HA -0.233 4.087 4.320 -0.000 0.000 0.223 26 A C 1.537 179.055 177.584 -0.111 0.000 1.169 26 A CA 1.703 53.658 52.037 -0.137 0.000 0.655 26 A CB -0.755 18.233 19.000 -0.020 0.000 0.812 26 A HN 0.788 nan 8.150 nan 0.000 0.462 27 F N -0.347 119.599 119.950 -0.006 0.000 2.802 27 F HA 0.254 4.781 4.527 -0.000 0.000 0.300 27 F C 0.993 176.791 175.800 -0.003 0.000 1.168 27 F CA 0.616 58.613 58.000 -0.004 0.000 1.433 27 F CB -0.558 38.441 39.000 -0.001 0.000 1.115 27 F HN 0.274 nan 8.300 nan 0.000 0.582 28 E N 0.274 120.284 120.200 -0.316 0.000 2.419 28 E HA 0.057 4.407 4.350 -0.000 0.000 0.190 28 E C 0.295 176.837 176.600 -0.096 0.000 1.040 28 E CA -0.421 55.873 56.400 -0.177 0.000 0.900 28 E CB 0.051 29.574 29.700 -0.295 0.000 1.054 28 E HN 0.068 nan 8.360 nan 0.000 0.462 29 K N 1.248 121.612 120.400 -0.060 0.000 2.611 29 K HA -0.026 4.294 4.320 -0.000 0.000 0.280 29 K C 0.399 176.981 176.600 -0.030 0.000 0.964 29 K CA 0.625 56.887 56.287 -0.041 0.000 1.029 29 K CB 0.479 32.972 32.500 -0.011 0.000 0.862 29 K HN 0.304 nan 8.250 nan 0.000 0.501 30 G N 3.443 112.222 108.800 -0.036 0.000 2.738 30 G HA2 0.247 4.207 3.960 -0.000 0.000 0.281 30 G HA3 0.247 4.207 3.960 -0.000 0.000 0.281 30 G C -0.503 174.381 174.900 -0.026 0.000 1.527 30 G CA -0.682 44.401 45.100 -0.029 0.000 1.132 30 G HN 0.324 nan 8.290 nan 0.000 0.569 31 R N 2.591 123.081 120.500 -0.018 0.000 2.539 31 R HA 0.314 4.654 4.340 -0.000 0.000 0.275 31 R C -1.995 174.295 176.300 -0.017 0.000 1.077 31 R CA -1.227 54.862 56.100 -0.018 0.000 1.097 31 R CB 0.995 31.286 30.300 -0.015 0.000 1.018 31 R HN 0.416 nan 8.270 nan 0.000 0.483 32 P HA 0.010 nan 4.420 nan 0.000 0.263 32 P C 0.214 177.507 177.300 -0.012 0.000 1.195 32 P CA 0.226 63.316 63.100 -0.016 0.000 0.762 32 P CB 0.374 32.064 31.700 -0.016 0.000 0.799 33 I N 1.871 122.434 120.570 -0.011 0.000 3.141 33 I HA -0.110 4.060 4.170 -0.000 0.000 0.295 33 I C 1.104 177.216 176.117 -0.008 0.000 1.252 33 I CA 0.865 62.160 61.300 -0.008 0.000 1.406 33 I CB -0.102 37.892 38.000 -0.009 0.000 1.333 33 I HN 0.469 nan 8.210 nan 0.000 0.594 34 S N 6.566 122.263 115.700 -0.006 0.000 2.158 34 S HA 0.310 4.780 4.470 -0.000 0.000 0.160 34 S C -0.305 174.292 174.600 -0.005 0.000 1.693 34 S CA -0.940 57.258 58.200 -0.004 0.000 1.251 34 S CB 0.654 63.854 63.200 -0.001 0.000 1.153 34 S HN 0.640 nan 8.310 nan 0.000 0.439 35 M N 2.824 122.420 119.600 -0.008 0.000 2.245 35 M HA 0.085 4.565 4.480 -0.000 0.000 0.335 35 M C -1.027 175.269 176.300 -0.008 0.000 1.155 35 M CA 1.248 56.542 55.300 -0.010 0.000 1.055 35 M CB 0.273 32.866 32.600 -0.011 0.000 1.670 35 M HN 0.594 nan 8.290 nan 0.000 0.447 36 T N 6.589 121.137 114.554 -0.010 0.000 2.833 36 T HA 0.441 4.791 4.350 -0.000 0.000 0.297 36 T C -0.341 174.354 174.700 -0.008 0.000 1.015 36 T CA -0.784 61.312 62.100 -0.007 0.000 0.963 36 T CB 1.315 70.180 68.868 -0.007 0.000 0.955 36 T HN 0.623 nan 8.240 nan 0.000 0.449 37 K N 2.117 122.513 120.400 -0.005 0.000 2.520 37 K HA 0.728 5.048 4.320 -0.000 0.000 0.256 37 K C -0.482 176.116 176.600 -0.003 0.000 1.033 37 K CA -0.925 55.359 56.287 -0.006 0.000 1.007 37 K CB 0.858 33.354 32.500 -0.006 0.000 1.330 37 K HN 0.349 nan 8.250 nan 0.000 0.507 38 L N 0.301 121.522 121.223 -0.004 0.000 2.401 38 L HA 0.300 4.640 4.340 -0.000 0.000 0.266 38 L C 0.101 176.971 176.870 -0.000 0.000 0.991 38 L CA -0.623 54.217 54.840 -0.000 0.000 0.818 38 L CB 2.259 44.316 42.059 -0.004 0.000 1.321 38 L HN 0.667 nan 8.230 nan 0.000 0.413 39 T N -1.420 113.136 114.554 0.004 0.000 3.244 39 T HA 0.003 4.353 4.350 -0.000 0.000 0.254 39 T C 1.116 175.817 174.700 0.001 0.000 1.024 39 T CA 0.058 62.160 62.100 0.003 0.000 0.920 39 T CB -0.285 68.588 68.868 0.008 0.000 1.042 39 T HN 0.545 nan 8.240 nan 0.000 0.572 40 T N 2.941 117.493 114.554 -0.003 0.000 3.509 40 T HA 0.119 4.469 4.350 -0.000 0.000 0.250 40 T C 0.520 175.214 174.700 -0.010 0.000 1.076 40 T CA 0.434 62.529 62.100 -0.008 0.000 0.966 40 T CB -0.309 68.549 68.868 -0.017 0.000 1.046 40 T HN 0.417 nan 8.240 nan 0.000 0.591 41 Q N 0.290 120.086 119.800 -0.006 0.000 4.160 41 Q HA 0.048 4.388 4.340 -0.000 0.000 0.159 41 Q C 0.578 176.576 176.000 -0.003 0.000 0.806 41 Q CA -0.165 55.634 55.803 -0.006 0.000 0.820 41 Q CB 0.586 29.318 28.738 -0.009 0.000 1.555 41 Q HN 0.404 nan 8.270 nan 0.000 0.430 42 S N -1.443 114.256 115.700 -0.001 0.000 2.894 42 S HA -0.018 4.452 4.470 -0.000 0.000 0.231 42 S C 0.583 175.183 174.600 -0.000 0.000 0.971 42 S CA 0.004 58.204 58.200 0.001 0.000 1.005 42 S CB -0.389 62.813 63.200 0.003 0.000 0.799 42 S HN 0.298 nan 8.310 nan 0.000 0.527 43 T N 2.881 117.434 114.554 -0.002 0.000 3.859 43 T HA 0.337 4.686 4.350 -0.000 0.000 0.251 43 T C 0.630 175.329 174.700 -0.002 0.000 1.079 43 T CA 0.474 62.573 62.100 -0.002 0.000 1.151 43 T CB -0.767 68.098 68.868 -0.004 0.000 1.173 43 T HN 0.636 nan 8.240 nan 0.000 0.885 44 T N 0.492 115.045 114.554 -0.001 0.000 10.102 44 T HA -0.156 4.194 4.350 -0.000 0.000 0.340 44 T C 0.428 175.128 174.700 0.001 0.000 1.928 44 T CA 0.017 62.117 62.100 -0.000 0.000 3.247 44 T CB -1.216 67.651 68.868 -0.001 0.000 1.835 44 T HN 0.756 nan 8.240 nan 0.000 0.328 45 I N 3.210 123.780 120.570 0.001 0.000 2.460 45 I HA 0.362 4.532 4.170 -0.000 0.000 0.297 45 I C 1.176 177.295 176.117 0.003 0.000 1.139 45 I CA -0.072 61.229 61.300 0.002 0.000 1.340 45 I CB 0.385 38.386 38.000 0.002 0.000 1.444 45 I HN 0.224 nan 8.210 nan 0.000 0.557 46 T N 4.368 118.924 114.554 0.004 0.000 2.623 46 T HA -0.082 4.268 4.350 -0.000 0.000 0.254 46 T C 0.580 175.284 174.700 0.007 0.000 1.075 46 T CA 0.722 62.825 62.100 0.005 0.000 1.177 46 T CB -0.285 68.586 68.868 0.005 0.000 0.869 46 T HN 0.687 nan 8.240 nan 0.000 0.403 47 E N 2.750 122.955 120.200 0.008 0.000 2.734 47 E HA -0.065 4.285 4.350 -0.000 0.000 0.235 47 E C 0.873 177.479 176.600 0.010 0.000 1.107 47 E CA -0.297 56.108 56.400 0.010 0.000 0.951 47 E CB 0.405 30.111 29.700 0.010 0.000 0.955 47 E HN 0.174 nan 8.360 nan 0.000 0.515 48 K N 2.933 123.340 120.400 0.011 0.000 1.972 48 K HA -0.187 4.133 4.320 -0.000 0.000 0.227 48 K C 1.090 177.698 176.600 0.014 0.000 1.046 48 K CA 1.662 57.957 56.287 0.013 0.000 1.013 48 K CB -0.285 32.224 32.500 0.015 0.000 0.741 48 K HN 0.562 nan 8.250 nan 0.000 0.446 49 R N 0.732 121.242 120.500 0.016 0.000 2.514 49 R HA 0.492 4.832 4.340 -0.000 0.000 0.301 49 R C -0.533 175.779 176.300 0.020 0.000 0.962 49 R CA -0.607 55.504 56.100 0.017 0.000 0.882 49 R CB 1.692 32.003 30.300 0.018 0.000 1.143 49 R HN -0.014 nan 8.270 nan 0.000 0.452 50 R N 3.658 124.171 120.500 0.021 0.000 2.513 50 R HA 0.496 4.836 4.340 -0.000 0.000 0.301 50 R C -1.190 175.132 176.300 0.035 0.000 0.968 50 R CA -0.620 55.496 56.100 0.026 0.000 0.872 50 R CB 1.513 31.825 30.300 0.020 0.000 1.177 50 R HN 0.695 nan 8.270 nan 0.000 0.444 51 I N 4.602 125.202 120.570 0.051 0.000 2.478 51 I HA 0.361 4.531 4.170 -0.000 0.000 0.287 51 I C -0.420 175.751 176.117 0.091 0.000 1.042 51 I CA -0.799 60.548 61.300 0.078 0.000 1.067 51 I CB 1.915 39.978 38.000 0.105 0.000 1.233 51 I HN 0.471 nan 8.210 nan 0.000 0.431 52 R N 8.412 128.952 120.500 0.066 0.000 2.445 52 R HA 0.614 4.954 4.340 -0.000 0.000 0.308 52 R C -2.984 173.313 176.300 -0.005 0.000 0.961 52 R CA -1.605 54.514 56.100 0.032 0.000 0.862 52 R CB 2.136 32.441 30.300 0.008 0.000 1.144 52 R HN 0.191 nan 8.270 nan 0.000 0.447 53 P HA 0.153 nan 4.420 nan 0.000 0.292 53 P C -0.763 176.407 177.300 -0.216 0.000 1.287 53 P CA -0.456 62.468 63.100 -0.293 0.000 0.800 53 P CB 1.824 33.280 31.700 -0.406 0.000 0.945 54 V N 4.486 124.265 119.914 -0.224 0.000 2.513 54 V HA 0.362 4.482 4.120 -0.000 0.000 0.299 54 V C 0.877 176.887 176.094 -0.140 0.000 1.035 54 V CA -0.880 61.338 62.300 -0.137 0.000 0.889 54 V CB 1.733 33.504 31.823 -0.087 0.000 0.988 54 V HN 0.532 nan 8.190 nan 0.000 0.440 55 R N 3.543 123.983 120.500 -0.100 0.000 2.291 55 R HA 0.314 4.654 4.340 -0.000 0.000 0.333 55 R C -0.569 175.696 176.300 -0.058 0.000 1.082 55 R CA 0.320 56.370 56.100 -0.083 0.000 0.948 55 R CB 0.675 30.935 30.300 -0.067 0.000 1.009 55 R HN 0.567 nan 8.270 nan 0.000 0.460 56 V N 5.079 124.965 119.914 -0.046 0.000 3.556 56 V HA 0.211 4.331 4.120 -0.000 0.000 0.292 56 V C 1.946 178.024 176.094 -0.026 0.000 1.030 56 V CA -0.428 61.864 62.300 -0.014 0.000 1.009 56 V CB 1.149 32.991 31.823 0.033 0.000 1.242 56 V HN 0.866 nan 8.190 nan 0.000 0.431 57 R N 1.021 121.521 120.500 0.000 0.000 2.221 57 R HA -0.158 4.182 4.340 -0.000 0.000 0.215 57 R C 2.020 178.263 176.300 -0.095 0.000 1.092 57 R CA 1.845 57.935 56.100 -0.017 0.000 0.858 57 R CB -1.371 28.944 30.300 0.025 0.000 0.791 57 R HN 0.995 nan 8.270 nan 0.000 0.442 58 G N -0.810 107.921 108.800 -0.114 0.000 2.717 58 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.224 58 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.224 58 G C 0.957 175.558 174.900 -0.497 0.000 1.088 58 G CA 1.831 46.748 45.100 -0.305 0.000 0.734 58 G HN 0.714 nan 8.290 nan 0.000 0.616 59 G N -2.411 106.093 108.800 -0.494 0.000 2.273 59 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.162 59 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.162 59 G C 0.251 174.977 174.900 -0.291 0.000 1.006 59 G CA 0.188 45.092 45.100 -0.327 0.000 0.704 59 G HN 0.685 nan 8.290 nan 0.000 0.487 60 H N 0.120 119.183 119.070 -0.013 0.000 2.581 60 H HA 0.643 5.199 4.556 -0.000 0.000 0.369 60 H C 0.697 175.991 175.328 -0.056 0.000 1.351 60 H CA 0.106 56.145 56.048 -0.014 0.000 1.434 60 H CB 0.665 30.430 29.762 0.005 0.000 1.558 60 H HN 0.203 nan 8.280 nan 0.000 0.608 61 L N 0.962 122.219 121.223 0.055 0.000 2.330 61 L HA 0.413 4.753 4.340 -0.000 0.000 0.271 61 L C 0.000 176.743 176.870 -0.212 0.000 1.013 61 L CA -0.985 53.749 54.840 -0.176 0.000 0.816 61 L CB 1.165 43.015 42.059 -0.349 0.000 1.287 61 L HN 0.238 nan 8.230 nan 0.000 0.435 62 K N 2.512 122.717 120.400 -0.325 0.000 2.545 62 K HA 0.456 4.776 4.320 -0.000 0.000 0.252 62 K C -1.107 175.309 176.600 -0.307 0.000 0.948 62 K CA -0.422 55.763 56.287 -0.170 0.000 0.827 62 K CB 1.765 34.242 32.500 -0.037 0.000 1.128 62 K HN 0.199 nan 8.250 nan 0.000 0.429 63 F N 1.547 121.503 119.950 0.010 0.000 2.412 63 F HA 0.375 4.902 4.527 -0.000 0.000 0.348 63 F C 1.115 176.915 175.800 0.000 0.000 1.102 63 F CA -0.520 57.483 58.000 0.004 0.000 1.196 63 F CB 0.712 39.713 39.000 0.002 0.000 1.144 63 F HN 0.227 nan 8.300 nan 0.000 0.541 64 R N 2.031 122.597 120.500 0.110 0.000 2.393 64 R HA 0.737 5.077 4.340 -0.000 0.000 0.315 64 R C -1.077 175.262 176.300 0.065 0.000 0.952 64 R CA -0.688 55.451 56.100 0.064 0.000 0.842 64 R CB 1.064 31.375 30.300 0.019 0.000 1.163 64 R HN 0.806 nan 8.270 nan 0.000 0.450 65 A N 5.699 128.550 122.820 0.051 0.000 2.354 65 A HA 0.321 4.641 4.320 -0.000 0.000 0.281 65 A C 0.505 178.102 177.584 0.021 0.000 1.174 65 A CA -0.543 51.516 52.037 0.036 0.000 0.828 65 A CB 0.187 19.201 19.000 0.024 0.000 1.099 65 A HN 0.910 nan 8.150 nan 0.000 0.516 66 L N 1.887 123.122 121.223 0.020 0.000 2.526 66 L HA 0.335 4.674 4.340 -0.000 0.000 0.210 66 L C 0.639 177.514 176.870 0.008 0.000 1.048 66 L CA 0.097 54.943 54.840 0.012 0.000 0.852 66 L CB -0.300 41.766 42.059 0.012 0.000 1.128 66 L HN 0.627 nan 8.230 nan 0.000 0.482 67 R N 0.697 121.204 120.500 0.012 0.000 2.604 67 R HA 0.798 5.138 4.340 -0.000 0.000 0.281 67 R C -1.386 174.922 176.300 0.013 0.000 1.020 67 R CA -0.542 55.564 56.100 0.010 0.000 0.899 67 R CB 2.826 33.132 30.300 0.009 0.000 1.205 67 R HN -0.022 nan 8.270 nan 0.000 0.450 68 L N 0.186 121.417 121.223 0.012 0.000 2.357 68 L HA 0.536 4.876 4.340 -0.000 0.000 0.244 68 L C 0.216 177.098 176.870 0.020 0.000 1.115 68 L CA -0.601 54.249 54.840 0.017 0.000 0.919 68 L CB 2.429 44.499 42.059 0.017 0.000 1.532 68 L HN 1.047 nan 8.230 nan 0.000 0.416 69 C N -3.639 115.678 119.300 0.030 0.000 5.104 69 C HA 0.376 4.836 4.460 -0.000 0.000 0.453 69 C C -0.075 174.946 174.990 0.053 0.000 1.444 69 C CA -0.463 58.575 59.018 0.032 0.000 2.266 69 C CB 0.076 27.830 27.740 0.024 0.000 3.033 69 C HN 0.747 nan 8.230 nan 0.000 0.539 70 E N 0.853 121.092 120.200 0.066 0.000 2.275 70 E HA 0.590 4.940 4.350 -0.000 0.000 0.270 70 E C -0.251 176.417 176.600 0.114 0.000 0.882 70 E CA 0.185 56.646 56.400 0.103 0.000 0.758 70 E CB 2.260 32.007 29.700 0.079 0.000 1.195 70 E HN 0.600 nan 8.360 nan 0.000 0.419 71 G N 1.623 110.556 108.800 0.220 0.000 3.105 71 G HA2 0.337 4.297 3.960 -0.000 0.000 0.277 71 G HA3 0.337 4.297 3.960 -0.000 0.000 0.277 71 G C -1.054 173.902 174.900 0.094 0.000 1.375 71 G CA -0.448 44.697 45.100 0.074 0.000 0.962 71 G HN 0.366 nan 8.290 nan 0.000 0.541 72 N N -0.763 117.784 118.700 -0.256 0.000 2.321 72 N HA 0.663 5.403 4.740 -0.000 0.000 0.299 72 N C -1.814 173.442 175.510 -0.423 0.000 1.048 72 N CA -0.369 52.622 53.050 -0.099 0.000 0.836 72 N CB 1.657 40.101 38.487 -0.072 0.000 1.269 72 N HN 0.166 nan 8.380 nan 0.000 0.486 73 F N -0.070 119.962 119.950 0.138 0.000 2.599 73 F HA 0.438 4.965 4.527 -0.000 0.000 0.311 73 F C 0.109 176.083 175.800 0.291 0.000 1.076 73 F CA -0.747 57.340 58.000 0.144 0.000 0.937 73 F CB 1.911 40.934 39.000 0.039 0.000 1.282 73 F HN 0.231 nan 8.300 nan 0.000 0.460 74 S N 0.599 116.542 115.700 0.406 0.000 2.500 74 S HA 0.349 4.819 4.470 -0.000 0.000 0.301 74 S C -1.670 173.196 174.600 0.443 0.000 1.092 74 S CA -0.680 57.764 58.200 0.407 0.000 1.030 74 S CB 1.696 65.043 63.200 0.245 0.000 1.031 74 S HN 0.660 nan 8.310 nan 0.000 0.483 75 W N 4.228 125.714 121.300 0.311 0.000 2.437 75 W HA 0.448 5.108 4.660 -0.000 0.000 0.312 75 W C 0.896 177.487 176.519 0.120 0.000 1.242 75 W CA -0.813 56.655 57.345 0.206 0.000 1.340 75 W CB 0.176 29.810 29.460 0.291 0.000 1.327 75 W HN 0.974 nan 8.180 nan 0.000 0.476 76 G N 3.482 112.569 108.800 0.479 0.000 2.679 76 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.217 76 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.217 76 G C 1.562 176.633 174.900 0.284 0.000 1.267 76 G CA 1.749 47.026 45.100 0.296 0.000 0.799 76 G HN 0.548 nan 8.290 nan 0.000 0.606 77 S N 0.947 116.884 115.700 0.395 0.000 2.422 77 S HA -0.209 4.261 4.470 -0.000 0.000 0.248 77 S C 2.115 176.690 174.600 -0.042 0.000 1.069 77 S CA 1.834 60.155 58.200 0.202 0.000 1.214 77 S CB -0.426 62.993 63.200 0.364 0.000 1.122 77 S HN 0.515 nan 8.310 nan 0.000 0.432 78 E N 0.899 120.862 120.200 -0.395 0.000 2.347 78 E HA -0.018 4.332 4.350 -0.000 0.000 0.196 78 E C 0.799 177.236 176.600 -0.271 0.000 1.008 78 E CA 0.219 56.357 56.400 -0.436 0.000 0.852 78 E CB -0.670 28.511 29.700 -0.865 0.000 0.783 78 E HN 0.756 nan 8.360 nan 0.000 0.505 79 N N -0.123 118.495 118.700 -0.138 0.000 2.869 79 N HA -0.175 4.565 4.740 -0.000 0.000 0.249 79 N C -0.826 174.576 175.510 -0.181 0.000 1.104 79 N CA -0.057 52.935 53.050 -0.095 0.000 0.760 79 N CB -1.155 37.279 38.487 -0.089 0.000 1.108 79 N HN 0.079 nan 8.380 nan 0.000 0.555 80 I N 0.576 121.017 120.570 -0.215 0.000 2.498 80 I HA 0.453 4.623 4.170 -0.000 0.000 0.301 80 I C 0.069 176.149 176.117 -0.063 0.000 0.984 80 I CA -0.374 60.719 61.300 -0.345 0.000 1.204 80 I CB 2.007 39.630 38.000 -0.628 0.000 1.362 80 I HN -0.020 nan 8.210 nan 0.000 0.471 81 T N 4.494 118.964 114.554 -0.141 0.000 3.293 81 T HA 0.493 4.843 4.350 -0.000 0.000 0.320 81 T C -0.683 173.977 174.700 -0.066 0.000 0.995 81 T CA -0.951 61.161 62.100 0.020 0.000 1.041 81 T CB 1.195 70.093 68.868 0.050 0.000 1.058 81 T HN 0.396 nan 8.240 nan 0.000 0.453 82 R N 1.457 121.946 120.500 -0.018 0.000 2.795 82 R HA 0.528 4.868 4.340 -0.000 0.000 0.275 82 R C -0.541 175.864 176.300 0.174 0.000 0.981 82 R CA -1.102 54.982 56.100 -0.026 0.000 0.917 82 R CB 1.999 32.168 30.300 -0.219 0.000 1.202 82 R HN 0.577 nan 8.270 nan 0.000 0.469 83 K N 1.236 121.715 120.400 0.131 0.000 2.297 83 K HA 0.275 4.595 4.320 -0.000 0.000 0.286 83 K C -0.812 175.919 176.600 0.219 0.000 1.053 83 K CA 0.246 56.640 56.287 0.178 0.000 0.940 83 K CB 0.624 33.183 32.500 0.099 0.000 1.019 83 K HN 0.552 nan 8.250 nan 0.000 0.475 84 T N 3.137 117.876 114.554 0.307 0.000 2.864 84 T HA 0.336 4.686 4.350 -0.000 0.000 0.289 84 T C -1.014 173.781 174.700 0.159 0.000 1.082 84 T CA -0.996 61.233 62.100 0.215 0.000 1.009 84 T CB 1.224 70.202 68.868 0.183 0.000 1.234 84 T HN 0.431 nan 8.240 nan 0.000 0.526 85 K N 2.147 122.586 120.400 0.065 0.000 2.248 85 K HA 0.384 4.704 4.320 -0.000 0.000 0.281 85 K C 0.239 176.813 176.600 -0.043 0.000 1.054 85 K CA -0.742 55.567 56.287 0.036 0.000 0.903 85 K CB 0.660 33.172 32.500 0.020 0.000 1.077 85 K HN 0.474 nan 8.250 nan 0.000 0.474 86 I N 2.425 122.990 120.570 -0.008 0.000 2.638 86 I HA 0.078 4.248 4.170 -0.000 0.000 0.286 86 I C 0.039 176.111 176.117 -0.075 0.000 1.088 86 I CA -0.191 61.059 61.300 -0.084 0.000 1.397 86 I CB 0.516 38.552 38.000 0.060 0.000 1.414 86 I HN 0.587 nan 8.210 nan 0.000 0.566 87 L N 3.921 125.076 121.223 -0.114 0.000 2.578 87 L HA 0.505 4.845 4.340 -0.000 0.000 0.193 87 L C 0.339 177.170 176.870 -0.066 0.000 1.422 87 L CA 0.521 55.310 54.840 -0.085 0.000 2.947 87 L CB -0.281 41.714 42.059 -0.106 0.000 2.780 87 L HN 0.809 nan 8.230 nan 0.000 1.031 88 D N -0.294 120.062 120.400 -0.074 0.000 2.163 88 D HA 0.297 4.937 4.640 -0.000 0.000 0.248 88 D C -1.053 175.207 176.300 -0.066 0.000 1.035 88 D CA -0.344 53.620 54.000 -0.059 0.000 0.872 88 D CB 1.892 42.660 40.800 -0.055 0.000 1.183 88 D HN 0.086 nan 8.370 nan 0.000 0.445 89 V N 3.553 123.435 119.914 -0.053 0.000 2.583 89 V HA 0.287 4.407 4.120 -0.000 0.000 0.287 89 V C 0.215 176.276 176.094 -0.055 0.000 1.051 89 V CA -0.042 62.223 62.300 -0.058 0.000 1.010 89 V CB 1.078 32.871 31.823 -0.051 0.000 0.988 89 V HN 0.425 nan 8.190 nan 0.000 0.478 90 K N 3.940 124.304 120.400 -0.060 0.000 2.482 90 K HA 0.499 4.819 4.320 -0.000 0.000 0.251 90 K C -1.334 175.276 176.600 0.016 0.000 0.936 90 K CA -0.986 55.281 56.287 -0.033 0.000 0.791 90 K CB 1.746 34.214 32.500 -0.052 0.000 1.213 90 K HN 0.541 nan 8.250 nan 0.000 0.428 91 Y N 2.255 122.469 120.300 -0.144 0.000 2.666 91 Y HA -0.305 4.245 4.550 -0.000 0.000 0.047 91 Y C -0.286 175.502 175.900 -0.186 0.000 1.851 91 Y CA 0.309 58.309 58.100 -0.168 0.000 1.295 91 Y CB -0.536 37.786 38.460 -0.231 0.000 1.947 91 Y HN 0.901 nan 8.280 nan 0.000 0.279 92 N N 3.898 122.355 118.700 -0.405 0.000 2.205 92 N HA 0.218 4.958 4.740 -0.000 0.000 0.201 92 N C 1.506 176.728 175.510 -0.480 0.000 1.128 92 N CA 1.115 53.949 53.050 -0.359 0.000 0.867 92 N CB 0.310 38.677 38.487 -0.200 0.000 0.996 92 N HN 1.139 nan 8.380 nan 0.000 0.503 93 A N -0.140 122.171 122.820 -0.847 0.000 1.345 93 A HA -0.385 3.935 4.320 -0.000 0.000 0.222 93 A C 1.977 179.398 177.584 -0.273 0.000 0.343 93 A CA 2.750 54.398 52.037 -0.649 0.000 1.095 93 A CB -2.515 16.224 19.000 -0.434 0.000 1.469 93 A HN 0.389 nan 8.150 nan 0.000 0.722 94 T N 0.204 114.644 114.554 -0.191 0.000 2.592 94 T HA -0.126 4.224 4.350 -0.000 0.000 0.267 94 T C 0.988 175.633 174.700 -0.093 0.000 1.060 94 T CA 1.975 64.013 62.100 -0.103 0.000 1.167 94 T CB -0.299 68.518 68.868 -0.084 0.000 0.863 94 T HN 1.068 nan 8.240 nan 0.000 0.431 95 N N -0.909 117.722 118.700 -0.114 0.000 2.745 95 N HA 0.129 4.869 4.740 -0.000 0.000 0.256 95 N C -0.699 174.755 175.510 -0.093 0.000 1.268 95 N CA -0.507 52.494 53.050 -0.082 0.000 0.887 95 N CB 1.040 39.495 38.487 -0.052 0.000 1.575 95 N HN -0.125 nan 8.380 nan 0.000 0.496 96 N N 0.700 119.364 118.700 -0.060 0.000 2.494 96 N HA -0.043 4.697 4.740 -0.000 0.000 0.182 96 N C 0.496 175.984 175.510 -0.035 0.000 1.076 96 N CA 0.530 53.554 53.050 -0.043 0.000 0.908 96 N CB 0.401 38.883 38.487 -0.008 0.000 0.967 96 N HN 0.533 nan 8.380 nan 0.000 0.449 97 E N 1.050 121.229 120.200 -0.034 0.000 2.152 97 E HA -0.010 4.340 4.350 -0.000 0.000 0.192 97 E C 2.081 178.661 176.600 -0.033 0.000 0.983 97 E CA 0.252 56.635 56.400 -0.028 0.000 0.818 97 E CB -0.102 29.584 29.700 -0.023 0.000 0.758 97 E HN 0.399 nan 8.360 nan 0.000 0.467 98 L N 0.193 121.389 121.223 -0.045 0.000 2.201 98 L HA -0.130 4.210 4.340 -0.000 0.000 0.212 98 L C 2.295 179.136 176.870 -0.048 0.000 1.105 98 L CA 0.534 55.346 54.840 -0.048 0.000 0.775 98 L CB -0.279 41.743 42.059 -0.063 0.000 0.913 98 L HN -0.017 nan 8.230 nan 0.000 0.440 99 V N -0.674 119.209 119.914 -0.051 0.000 2.488 99 V HA -0.158 3.962 4.120 -0.000 0.000 0.246 99 V C 2.519 178.595 176.094 -0.031 0.000 1.046 99 V CA 1.233 63.507 62.300 -0.044 0.000 1.053 99 V CB -0.596 31.205 31.823 -0.038 0.000 0.679 99 V HN 0.410 nan 8.190 nan 0.000 0.458 100 R N 0.263 120.747 120.500 -0.026 0.000 2.189 100 R HA -0.103 4.237 4.340 -0.000 0.000 0.223 100 R C 1.372 177.660 176.300 -0.020 0.000 1.092 100 R CA 1.607 57.695 56.100 -0.020 0.000 0.989 100 R CB 0.005 30.295 30.300 -0.017 0.000 0.876 100 R HN 0.510 nan 8.270 nan 0.000 0.457 101 T N 0.096 114.636 114.554 -0.022 0.000 3.129 101 T HA 0.173 4.523 4.350 -0.000 0.000 0.267 101 T C -0.391 174.296 174.700 -0.021 0.000 1.018 101 T CA -0.354 61.734 62.100 -0.020 0.000 0.903 101 T CB 0.401 69.258 68.868 -0.019 0.000 1.067 101 T HN 0.157 nan 8.240 nan 0.000 0.549 102 K N 2.367 122.751 120.400 -0.026 0.000 3.356 102 K HA -0.145 4.175 4.320 -0.000 0.000 0.270 102 K C -0.258 176.327 176.600 -0.026 0.000 0.901 102 K CA 0.301 56.571 56.287 -0.028 0.000 0.688 102 K CB -1.810 30.676 32.500 -0.024 0.000 1.460 102 K HN 0.321 nan 8.250 nan 0.000 0.458 103 T N 0.780 115.316 114.554 -0.030 0.000 2.913 103 T HA 0.404 4.754 4.350 -0.000 0.000 0.287 103 T C 0.509 175.189 174.700 -0.033 0.000 1.008 103 T CA -0.612 61.471 62.100 -0.028 0.000 1.067 103 T CB 0.899 69.749 68.868 -0.029 0.000 0.996 103 T HN 0.183 nan 8.240 nan 0.000 0.513 104 L N 3.095 124.301 121.223 -0.027 0.000 2.297 104 L HA 0.423 4.763 4.340 -0.000 0.000 0.277 104 L C -0.267 176.582 176.870 -0.035 0.000 1.040 104 L CA -0.724 54.098 54.840 -0.031 0.000 0.867 104 L CB 0.878 42.925 42.059 -0.021 0.000 1.244 104 L HN 0.352 nan 8.230 nan 0.000 0.433 105 V N 3.572 123.459 119.914 -0.046 0.000 2.863 105 V HA 0.150 4.270 4.120 -0.000 0.000 0.307 105 V C 1.403 177.469 176.094 -0.046 0.000 1.061 105 V CA -0.458 61.815 62.300 -0.044 0.000 1.024 105 V CB 1.917 33.707 31.823 -0.056 0.000 1.049 105 V HN 0.708 nan 8.190 nan 0.000 0.471 106 K N 2.680 123.059 120.400 -0.034 0.000 2.059 106 K HA -0.189 4.131 4.320 -0.000 0.000 0.212 106 K C 0.853 177.428 176.600 -0.042 0.000 1.050 106 K CA 1.870 58.138 56.287 -0.033 0.000 0.927 106 K CB -0.097 32.396 32.500 -0.011 0.000 0.714 106 K HN 0.670 nan 8.250 nan 0.000 0.447 107 N N 1.458 120.137 118.700 -0.034 0.000 3.112 107 N HA 0.085 4.825 4.740 -0.000 0.000 0.270 107 N C -1.550 173.909 175.510 -0.083 0.000 1.385 107 N CA 0.018 53.047 53.050 -0.034 0.000 0.986 107 N CB 0.612 39.117 38.487 0.029 0.000 1.261 107 N HN -0.013 nan 8.380 nan 0.000 0.495 108 S N 2.179 117.815 115.700 -0.107 0.000 2.473 108 S HA 0.525 4.995 4.470 -0.000 0.000 0.307 108 S C 0.370 174.881 174.600 -0.149 0.000 1.094 108 S CA -0.658 57.461 58.200 -0.135 0.000 1.070 108 S CB 1.357 64.498 63.200 -0.098 0.000 1.019 108 S HN 0.300 nan 8.310 nan 0.000 0.480 109 I N 2.800 123.250 120.570 -0.200 0.000 2.371 109 I HA 0.535 4.705 4.170 -0.000 0.000 0.290 109 I C -0.217 175.818 176.117 -0.137 0.000 1.028 109 I CA -0.592 60.588 61.300 -0.200 0.000 1.345 109 I CB 0.367 38.167 38.000 -0.333 0.000 1.407 109 I HN 0.232 nan 8.210 nan 0.000 0.501 110 V N 4.339 124.184 119.914 -0.115 0.000 3.105 110 V HA 0.497 4.617 4.120 -0.000 0.000 0.311 110 V C -0.356 175.636 176.094 -0.171 0.000 1.282 110 V CA -0.956 61.276 62.300 -0.112 0.000 1.065 110 V CB 2.137 33.922 31.823 -0.062 0.000 1.136 110 V HN 0.700 nan 8.190 nan 0.000 0.469 111 E N 0.340 120.425 120.200 -0.193 0.000 2.244 111 E HA 0.796 5.146 4.350 -0.000 0.000 0.266 111 E C -1.446 174.945 176.600 -0.349 0.000 0.914 111 E CA -0.582 55.664 56.400 -0.257 0.000 0.794 111 E CB 2.676 32.260 29.700 -0.192 0.000 1.210 111 E HN 0.521 nan 8.360 nan 0.000 0.414 112 I N -0.796 119.518 120.570 -0.427 0.000 3.279 112 I HA 0.308 4.478 4.170 -0.000 0.000 0.315 112 I C -0.679 175.240 176.117 -0.330 0.000 1.187 112 I CA -1.147 59.866 61.300 -0.478 0.000 0.953 112 I CB 1.721 39.238 38.000 -0.805 0.000 1.279 112 I HN 0.325 nan 8.210 nan 0.000 0.465 113 D N 1.299 121.563 120.400 -0.227 0.000 2.295 113 D HA 0.142 4.782 4.640 -0.000 0.000 0.248 113 D C 0.985 177.239 176.300 -0.076 0.000 1.154 113 D CA 0.008 53.942 54.000 -0.111 0.000 0.857 113 D CB 1.567 42.355 40.800 -0.021 0.000 1.117 113 D HN 0.644 nan 8.370 nan 0.000 0.468 114 S N 1.965 117.608 115.700 -0.096 0.000 2.481 114 S HA -0.133 4.337 4.470 -0.000 0.000 0.231 114 S C 1.755 176.538 174.600 0.303 0.000 0.996 114 S CA 0.707 58.886 58.200 -0.035 0.000 0.942 114 S CB -0.226 62.862 63.200 -0.187 0.000 0.768 114 S HN 0.530 nan 8.310 nan 0.000 0.520 115 T N 3.930 118.617 114.554 0.222 0.000 2.594 115 T HA -0.135 4.215 4.350 -0.000 0.000 0.266 115 T C -0.592 174.285 174.700 0.296 0.000 1.070 115 T CA 2.358 64.599 62.100 0.235 0.000 1.166 115 T CB -1.681 67.279 68.868 0.152 0.000 0.862 115 T HN 0.444 nan 8.240 nan 0.000 0.436 116 P HA 0.004 nan 4.420 nan 0.000 0.217 116 P C 1.014 178.430 177.300 0.193 0.000 1.150 116 P CA 0.971 64.186 63.100 0.193 0.000 0.832 116 P CB -0.161 31.596 31.700 0.094 0.000 0.787 117 F N -0.741 119.441 119.950 0.387 0.000 2.234 117 F HA 0.034 4.561 4.527 -0.000 0.000 0.296 117 F C 2.634 178.858 175.800 0.707 0.000 1.089 117 F CA 0.911 59.278 58.000 0.613 0.000 1.343 117 F CB -0.884 38.516 39.000 0.667 0.000 1.040 117 F HN -0.229 nan 8.300 nan 0.000 0.498 118 R N 0.920 121.907 120.500 0.811 0.000 2.070 118 R HA -0.172 4.168 4.340 -0.000 0.000 0.233 118 R C 2.049 178.578 176.300 0.381 0.000 1.137 118 R CA 1.891 58.327 56.100 0.560 0.000 0.945 118 R CB -0.374 30.213 30.300 0.480 0.000 0.845 118 R HN 0.297 nan 8.270 nan 0.000 0.430 119 E N -0.803 119.598 120.200 0.335 0.000 2.097 119 E HA -0.257 4.093 4.350 -0.000 0.000 0.196 119 E C 1.574 178.321 176.600 0.245 0.000 1.000 119 E CA 1.657 58.199 56.400 0.236 0.000 0.804 119 E CB -0.226 29.596 29.700 0.204 0.000 0.740 119 E HN 0.469 nan 8.360 nan 0.000 0.454 120 W N 0.074 121.474 121.300 0.166 0.000 2.444 120 W HA -0.193 4.467 4.660 -0.000 0.000 0.308 120 W C 2.041 178.708 176.519 0.247 0.000 1.183 120 W CA 1.063 58.502 57.345 0.156 0.000 1.340 120 W CB -0.584 28.931 29.460 0.091 0.000 1.138 120 W HN 0.054 nan 8.180 nan 0.000 0.510 121 Y N 2.068 122.538 120.300 0.283 0.000 2.365 121 Y HA -0.293 4.257 4.550 -0.000 0.000 0.287 121 Y C 2.492 178.353 175.900 -0.065 0.000 1.162 121 Y CA 2.339 60.465 58.100 0.042 0.000 1.260 121 Y CB -0.694 37.788 38.460 0.037 0.000 0.976 121 Y HN 0.107 nan 8.280 nan 0.000 0.548 122 K N -0.043 120.353 120.400 -0.007 0.000 2.007 122 K HA -0.150 4.170 4.320 -0.000 0.000 0.206 122 K C 2.218 178.716 176.600 -0.170 0.000 1.047 122 K CA 1.397 57.637 56.287 -0.078 0.000 0.937 122 K CB -0.573 31.934 32.500 0.011 0.000 0.718 122 K HN 0.436 nan 8.250 nan 0.000 0.438 123 L N 0.404 121.501 121.223 -0.210 0.000 2.131 123 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 123 L C 2.391 179.018 176.870 -0.405 0.000 1.092 123 L CA 1.508 56.188 54.840 -0.267 0.000 0.759 123 L CB -0.284 41.644 42.059 -0.217 0.000 0.903 123 L HN 0.406 nan 8.230 nan 0.000 0.435 124 H N -1.858 116.785 119.070 -0.713 0.000 2.562 124 H HA 0.015 4.571 4.556 -0.000 0.000 0.267 124 H C 0.764 175.627 175.328 -0.774 0.000 0.959 124 H CA 1.068 56.636 56.048 -0.800 0.000 1.204 124 H CB 0.567 29.549 29.762 -1.300 0.000 1.430 124 H HN 0.444 nan 8.280 nan 0.000 0.545 125 Y N -1.260 118.761 120.300 -0.466 0.000 2.452 125 Y HA 0.265 4.815 4.550 -0.000 0.000 0.262 125 Y C 1.652 177.365 175.900 -0.311 0.000 1.089 125 Y CA 0.465 58.317 58.100 -0.413 0.000 1.262 125 Y CB 0.933 38.972 38.460 -0.703 0.000 1.236 125 Y HN 0.202 nan 8.280 nan 0.000 0.512 126 G N 1.597 110.309 108.800 -0.146 0.000 2.212 126 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.255 126 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.255 126 G C -0.422 174.429 174.900 -0.083 0.000 1.062 126 G CA 0.208 45.260 45.100 -0.080 0.000 0.815 126 G HN 0.293 nan 8.290 nan 0.000 0.497 127 I N -0.039 120.444 120.570 -0.145 0.000 2.531 127 I HA 0.224 4.394 4.170 -0.000 0.000 0.283 127 I C 0.805 176.892 176.117 -0.051 0.000 1.083 127 I CA -0.847 60.384 61.300 -0.115 0.000 1.071 127 I CB 1.553 39.435 38.000 -0.196 0.000 1.210 127 I HN 0.079 nan 8.210 nan 0.000 0.450 128 D N 5.804 126.208 120.400 0.006 0.000 2.123 128 D HA -0.063 4.577 4.640 -0.000 0.000 0.200 128 D C 1.501 177.847 176.300 0.077 0.000 0.976 128 D CA 1.584 55.615 54.000 0.052 0.000 0.831 128 D CB 0.468 41.299 40.800 0.052 0.000 0.974 128 D HN 0.655 nan 8.370 nan 0.000 0.469 129 L N -1.502 119.759 121.223 0.062 0.000 4.692 129 L HA -0.159 4.181 4.340 -0.000 0.000 0.400 129 L C 1.033 177.964 176.870 0.102 0.000 0.912 129 L CA 0.128 55.005 54.840 0.063 0.000 1.662 129 L CB -1.837 40.200 42.059 -0.036 0.000 1.814 129 L HN 0.089 nan 8.230 nan 0.000 0.580 130 G N 0.161 109.015 108.800 0.090 0.000 2.684 130 G HA2 0.413 4.373 3.960 -0.000 0.000 0.255 130 G HA3 0.413 4.373 3.960 -0.000 0.000 0.255 130 G C 0.153 175.094 174.900 0.068 0.000 1.219 130 G CA -0.557 44.594 45.100 0.085 0.000 0.901 130 G HN 0.096 nan 8.290 nan 0.000 0.548 131 L N 0.844 122.101 121.223 0.058 0.000 2.776 131 L HA -0.137 4.203 4.340 -0.000 0.000 0.283 131 L C 2.048 178.942 176.870 0.040 0.000 1.194 131 L CA 0.255 55.123 54.840 0.046 0.000 0.947 131 L CB 0.254 42.335 42.059 0.036 0.000 1.255 131 L HN 0.787 nan 8.230 nan 0.000 0.481 132 K N 2.872 123.296 120.400 0.041 0.000 2.195 132 K HA -0.362 3.958 4.320 -0.000 0.000 0.216 132 K C 1.779 178.396 176.600 0.027 0.000 1.039 132 K CA 2.332 58.640 56.287 0.035 0.000 0.940 132 K CB -0.217 32.302 32.500 0.032 0.000 0.778 132 K HN 0.583 nan 8.250 nan 0.000 0.475 133 K N 0.609 121.023 120.400 0.023 0.000 2.015 133 K HA -0.179 4.141 4.320 -0.000 0.000 0.216 133 K C 1.471 178.080 176.600 0.015 0.000 1.052 133 K CA 1.954 58.252 56.287 0.017 0.000 0.937 133 K CB -0.283 32.226 32.500 0.015 0.000 0.719 133 K HN 0.371 nan 8.250 nan 0.000 0.446 134 D N 0.539 120.949 120.400 0.016 0.000 2.371 134 D HA -0.084 4.556 4.640 -0.000 0.000 0.234 134 D C 1.339 177.647 176.300 0.012 0.000 1.049 134 D CA 0.166 54.174 54.000 0.013 0.000 0.907 134 D CB -0.010 40.800 40.800 0.016 0.000 0.891 134 D HN 0.026 nan 8.370 nan 0.000 0.531 135 R N 0.935 121.444 120.500 0.016 0.000 2.327 135 R HA -0.230 4.110 4.340 -0.000 0.000 0.206 135 R C 0.335 176.639 176.300 0.007 0.000 1.056 135 R CA 1.922 58.032 56.100 0.017 0.000 0.564 135 R CB -1.576 28.733 30.300 0.015 0.000 0.839 135 R HN 0.232 nan 8.270 nan 0.000 0.299 136 T N -0.729 113.824 114.554 -0.002 0.000 2.927 136 T HA 0.615 4.965 4.350 -0.000 0.000 0.281 136 T C -0.853 173.839 174.700 -0.012 0.000 0.998 136 T CA -0.243 61.849 62.100 -0.012 0.000 1.019 136 T CB 1.983 70.840 68.868 -0.019 0.000 1.061 136 T HN 0.050 nan 8.240 nan 0.000 0.518 137 V N 2.775 122.681 119.914 -0.014 0.000 2.614 137 V HA 0.340 4.460 4.120 -0.000 0.000 0.281 137 V C -0.467 175.626 176.094 -0.000 0.000 1.031 137 V CA -0.550 61.745 62.300 -0.009 0.000 0.899 137 V CB 0.705 32.529 31.823 0.003 0.000 1.037 137 V HN 0.707 nan 8.190 nan 0.000 0.456 138 L N 2.374 123.571 121.223 -0.044 0.000 2.755 138 L HA 0.917 5.257 4.340 -0.000 0.000 0.243 138 L C 1.117 177.890 176.870 -0.162 0.000 1.579 138 L CA -0.585 54.187 54.840 -0.114 0.000 1.669 138 L CB 0.927 42.808 42.059 -0.295 0.000 2.294 138 L HN 0.640 nan 8.230 nan 0.000 0.588 139 G N -1.018 107.412 108.800 -0.617 0.000 2.521 139 G HA2 0.264 4.224 3.960 -0.000 0.000 0.323 139 G HA3 0.264 4.224 3.960 -0.000 0.000 0.323 139 G C -0.002 174.779 174.900 -0.200 0.000 1.211 139 G CA -0.320 44.624 45.100 -0.259 0.000 0.979 139 G HN 0.682 nan 8.290 nan 0.000 0.490 140 N N -0.852 117.798 118.700 -0.082 0.000 2.207 140 N HA -0.029 4.711 4.740 -0.000 0.000 0.182 140 N C 0.769 176.237 175.510 -0.069 0.000 1.020 140 N CA 0.951 53.962 53.050 -0.066 0.000 0.858 140 N CB -0.153 38.315 38.487 -0.032 0.000 0.991 140 N HN 0.631 nan 8.380 nan 0.000 0.427 141 K N 0.542 120.912 120.400 -0.050 0.000 2.182 141 K HA 0.242 4.562 4.320 -0.000 0.000 0.262 141 K C -0.589 175.983 176.600 -0.046 0.000 0.957 141 K CA -0.708 55.555 56.287 -0.039 0.000 0.842 141 K CB 1.271 33.762 32.500 -0.015 0.000 1.099 141 K HN 0.086 nan 8.250 nan 0.000 0.438 142 E N 4.189 124.361 120.200 -0.046 0.000 2.598 142 E HA 0.047 4.397 4.350 -0.000 0.000 0.233 142 E C -0.190 176.400 176.600 -0.016 0.000 1.173 142 E CA -0.381 55.995 56.400 -0.040 0.000 1.473 142 E CB 0.340 30.005 29.700 -0.057 0.000 1.398 142 E HN 0.858 nan 8.360 nan 0.000 0.431 143 K N -0.296 120.102 120.400 -0.004 0.000 2.286 143 K HA 0.073 4.393 4.320 -0.000 0.000 0.203 143 K C 1.479 178.079 176.600 0.000 0.000 1.078 143 K CA 0.444 56.729 56.287 -0.004 0.000 0.957 143 K CB -0.023 32.473 32.500 -0.007 0.000 1.018 143 K HN 0.105 nan 8.250 nan 0.000 0.484 144 S N 1.214 116.918 115.700 0.008 0.000 2.206 144 S HA 0.163 4.633 4.470 -0.000 0.000 0.233 144 S C 1.424 176.022 174.600 -0.003 0.000 1.255 144 S CA -0.635 57.565 58.200 0.000 0.000 1.010 144 S CB -0.127 63.070 63.200 -0.004 0.000 0.970 144 S HN 0.215 nan 8.310 nan 0.000 0.437 145 R N 0.242 120.726 120.500 -0.027 0.000 2.293 145 R HA -0.050 4.290 4.340 -0.000 0.000 0.219 145 R C 1.900 178.156 176.300 -0.073 0.000 1.091 145 R CA 0.839 56.900 56.100 -0.065 0.000 1.004 145 R CB -0.720 29.517 30.300 -0.105 0.000 0.865 145 R HN 0.608 nan 8.270 nan 0.000 0.469 146 H N 0.571 119.593 119.070 -0.081 0.000 2.545 146 H HA -0.005 4.551 4.556 -0.000 0.000 0.282 146 H C 1.613 176.887 175.328 -0.089 0.000 1.020 146 H CA 0.641 56.635 56.048 -0.090 0.000 1.243 146 H CB 0.303 30.021 29.762 -0.073 0.000 1.377 146 H HN -0.064 nan 8.280 nan 0.000 0.581 147 V N 0.535 120.479 119.914 0.050 0.000 3.026 147 V HA -0.208 3.912 4.120 -0.000 0.000 0.265 147 V C 2.025 178.105 176.094 -0.025 0.000 1.121 147 V CA 1.343 63.648 62.300 0.008 0.000 1.142 147 V CB -0.288 31.530 31.823 -0.008 0.000 0.730 147 V HN 0.462 nan 8.190 nan 0.000 0.503 148 Q N -0.544 119.219 119.800 -0.061 0.000 2.204 148 Q HA -0.026 4.314 4.340 -0.000 0.000 0.198 148 Q C 2.216 178.133 176.000 -0.139 0.000 0.946 148 Q CA 0.516 56.254 55.803 -0.110 0.000 0.859 148 Q CB -0.090 28.551 28.738 -0.162 0.000 0.946 148 Q HN 0.497 nan 8.270 nan 0.000 0.474 149 K N 1.132 121.449 120.400 -0.138 0.000 2.218 149 K HA -0.148 4.172 4.320 -0.000 0.000 0.205 149 K C 1.853 178.408 176.600 -0.075 0.000 1.046 149 K CA 1.105 57.301 56.287 -0.151 0.000 0.933 149 K CB -0.170 32.296 32.500 -0.057 0.000 0.728 149 K HN 0.251 nan 8.250 nan 0.000 0.454 150 R N 0.605 121.086 120.500 -0.032 0.000 2.056 150 R HA -0.036 4.304 4.340 -0.000 0.000 0.227 150 R C 2.482 178.773 176.300 -0.017 0.000 1.149 150 R CA 1.174 57.264 56.100 -0.016 0.000 0.937 150 R CB -0.917 29.376 30.300 -0.012 0.000 0.835 150 R HN -0.089 nan 8.270 nan 0.000 0.430 151 V N 2.231 122.127 119.914 -0.029 0.000 2.313 151 V HA -0.340 3.780 4.120 -0.000 0.000 0.253 151 V C 2.166 178.254 176.094 -0.010 0.000 1.070 151 V CA 2.066 64.354 62.300 -0.020 0.000 1.057 151 V CB -0.582 31.221 31.823 -0.033 0.000 0.653 151 V HN 0.365 nan 8.190 nan 0.000 0.450 152 K N -0.222 120.147 120.400 -0.053 0.000 2.007 152 K HA -0.124 4.196 4.320 -0.000 0.000 0.206 152 K C 2.413 179.087 176.600 0.123 0.000 1.047 152 K CA 1.301 57.561 56.287 -0.045 0.000 0.937 152 K CB -0.319 31.972 32.500 -0.348 0.000 0.718 152 K HN 0.276 nan 8.250 nan 0.000 0.438 153 R N 0.878 121.442 120.500 0.105 0.000 2.117 153 R HA -0.139 4.201 4.340 -0.000 0.000 0.243 153 R C 1.617 177.984 176.300 0.111 0.000 1.143 153 R CA 1.779 57.974 56.100 0.158 0.000 0.968 153 R CB -0.232 30.108 30.300 0.066 0.000 0.863 153 R HN 0.100 nan 8.270 nan 0.000 0.444 154 T N 0.407 115.005 114.554 0.072 0.000 3.085 154 T HA -0.037 4.313 4.350 -0.000 0.000 0.263 154 T C 1.039 175.781 174.700 0.071 0.000 1.127 154 T CA 0.493 62.627 62.100 0.057 0.000 1.103 154 T CB -0.013 68.875 68.868 0.034 0.000 0.921 154 T HN 0.238 nan 8.240 nan 0.000 0.510 155 K N 2.167 122.627 120.400 0.100 0.000 2.942 155 K HA 0.173 4.493 4.320 -0.000 0.000 0.249 155 K C 0.552 177.216 176.600 0.107 0.000 0.911 155 K CA 0.158 56.510 56.287 0.108 0.000 1.100 155 K CB -0.884 31.707 32.500 0.152 0.000 0.952 155 K HN 0.241 nan 8.250 nan 0.000 0.467 156 A N 1.789 124.661 122.820 0.087 0.000 2.208 156 A HA -0.179 4.141 4.320 -0.000 0.000 0.277 156 A C 0.234 177.873 177.584 0.092 0.000 1.377 156 A CA 0.721 52.804 52.037 0.077 0.000 0.758 156 A CB -0.910 18.127 19.000 0.061 0.000 1.122 156 A HN 0.619 nan 8.150 nan 0.000 0.350 157 Q N -0.503 119.364 119.800 0.112 0.000 2.871 157 Q HA 0.193 4.533 4.340 -0.000 0.000 0.218 157 Q C 0.999 177.061 176.000 0.103 0.000 1.204 157 Q CA 0.836 56.710 55.803 0.119 0.000 0.922 157 Q CB -0.677 28.135 28.738 0.123 0.000 1.751 157 Q HN 1.027 nan 8.270 nan 0.000 0.476 158 A N 2.157 125.031 122.820 0.089 0.000 3.046 158 A HA 0.108 4.428 4.320 -0.000 0.000 0.259 158 A C 0.413 178.048 177.584 0.086 0.000 1.843 158 A CA -0.159 51.925 52.037 0.078 0.000 1.451 158 A CB -0.675 18.363 19.000 0.065 0.000 1.025 158 A HN 0.557 nan 8.150 nan 0.000 0.625 159 L N 2.164 123.446 121.223 0.099 0.000 2.565 159 L HA 0.027 4.367 4.340 -0.000 0.000 0.275 159 L C 0.470 177.392 176.870 0.087 0.000 1.137 159 L CA -0.266 54.644 54.840 0.116 0.000 0.915 159 L CB -0.265 41.870 42.059 0.126 0.000 1.232 159 L HN 0.651 nan 8.230 nan 0.000 0.473 160 E N 3.356 123.601 120.200 0.075 0.000 3.492 160 E HA -0.248 4.102 4.350 -0.000 0.000 0.314 160 E C 0.598 177.223 176.600 0.042 0.000 0.866 160 E CA 0.493 56.922 56.400 0.049 0.000 1.014 160 E CB 0.265 29.987 29.700 0.036 0.000 1.033 160 E HN 0.516 nan 8.360 nan 0.000 0.505 161 K N 1.922 122.341 120.400 0.033 0.000 2.360 161 K HA -0.144 4.176 4.320 -0.000 0.000 0.201 161 K C 1.165 177.777 176.600 0.020 0.000 1.046 161 K CA 0.912 57.217 56.287 0.029 0.000 0.940 161 K CB -0.056 32.458 32.500 0.022 0.000 0.748 161 K HN 0.396 nan 8.250 nan 0.000 0.465 162 N N 0.900 119.605 118.700 0.009 0.000 2.290 162 N HA -0.015 4.725 4.740 -0.000 0.000 0.179 162 N C 1.886 177.381 175.510 -0.024 0.000 1.016 162 N CA 0.802 53.845 53.050 -0.012 0.000 0.871 162 N CB 0.032 38.506 38.487 -0.022 0.000 0.987 162 N HN 0.160 nan 8.380 nan 0.000 0.431 163 I N 2.030 122.593 120.570 -0.012 0.000 2.315 163 I HA -0.202 3.968 4.170 -0.000 0.000 0.248 163 I C 2.122 178.308 176.117 0.114 0.000 1.117 163 I CA 1.114 62.405 61.300 -0.015 0.000 1.404 163 I CB -0.175 37.827 38.000 0.004 0.000 1.071 163 I HN 0.133 nan 8.210 nan 0.000 0.419 164 E N 0.974 121.238 120.200 0.107 0.000 2.017 164 E HA -0.253 4.097 4.350 -0.000 0.000 0.193 164 E C 2.021 178.701 176.600 0.133 0.000 0.997 164 E CA 1.415 57.898 56.400 0.137 0.000 0.804 164 E CB -0.248 29.501 29.700 0.082 0.000 0.757 164 E HN 0.538 nan 8.360 nan 0.000 0.448 165 E N 0.971 121.209 120.200 0.064 0.000 2.097 165 E HA -0.237 4.113 4.350 -0.000 0.000 0.196 165 E C 2.284 178.894 176.600 0.017 0.000 1.000 165 E CA 0.992 57.413 56.400 0.035 0.000 0.804 165 E CB -0.079 29.625 29.700 0.005 0.000 0.740 165 E HN 0.244 nan 8.360 nan 0.000 0.454 166 Q N 0.127 119.911 119.800 -0.026 0.000 2.014 166 Q HA -0.204 4.136 4.340 -0.000 0.000 0.207 166 Q C 2.198 178.113 176.000 -0.141 0.000 0.993 166 Q CA 1.492 57.213 55.803 -0.137 0.000 0.850 166 Q CB -0.575 28.004 28.738 -0.266 0.000 0.916 166 Q HN 0.301 nan 8.270 nan 0.000 0.417 167 F N 0.637 120.535 119.950 -0.086 0.000 2.027 167 F HA -0.279 4.248 4.527 -0.000 0.000 0.297 167 F C 2.651 178.445 175.800 -0.009 0.000 1.129 167 F CA 1.529 59.506 58.000 -0.039 0.000 1.195 167 F CB -0.938 38.067 39.000 0.008 0.000 0.960 167 F HN -0.128 nan 8.300 nan 0.000 0.485 168 V N -0.946 119.093 119.914 0.209 0.000 2.324 168 V HA -0.347 3.773 4.120 -0.000 0.000 0.250 168 V C 2.163 178.292 176.094 0.057 0.000 1.060 168 V CA 2.192 64.565 62.300 0.121 0.000 1.042 168 V CB -1.170 30.707 31.823 0.091 0.000 0.650 168 V HN 0.311 nan 8.190 nan 0.000 0.450 169 S N -1.645 114.066 115.700 0.018 0.000 2.500 169 S HA -0.181 4.289 4.470 -0.000 0.000 0.239 169 S C 1.418 175.998 174.600 -0.032 0.000 0.989 169 S CA 0.990 59.180 58.200 -0.016 0.000 0.951 169 S CB -0.135 63.039 63.200 -0.043 0.000 0.759 169 S HN 0.685 nan 8.310 nan 0.000 0.523 170 Q N -1.520 118.260 119.800 -0.034 0.000 3.367 170 Q HA -0.152 4.188 4.340 -0.000 0.000 0.180 170 Q C -0.227 175.697 176.000 -0.126 0.000 1.072 170 Q CA 1.273 57.047 55.803 -0.048 0.000 1.061 170 Q CB -0.918 27.805 28.738 -0.024 0.000 0.903 170 Q HN 0.470 nan 8.270 nan 0.000 1.058 171 R N 0.908 121.318 120.500 -0.149 0.000 2.500 171 R HA 0.695 5.035 4.340 -0.000 0.000 0.275 171 R C 0.597 176.715 176.300 -0.303 0.000 1.051 171 R CA -0.236 55.743 56.100 -0.201 0.000 1.088 171 R CB 0.732 30.937 30.300 -0.158 0.000 1.063 171 R HN 0.210 nan 8.270 nan 0.000 0.511 172 I N 2.130 122.482 120.570 -0.364 0.000 2.656 172 I HA 0.198 4.368 4.170 -0.000 0.000 0.292 172 I C -0.690 175.190 176.117 -0.394 0.000 1.144 172 I CA -1.125 59.892 61.300 -0.472 0.000 1.038 172 I CB 2.156 39.752 38.000 -0.673 0.000 1.244 172 I HN 0.082 nan 8.210 nan 0.000 0.420 173 L N 4.694 125.716 121.223 -0.335 0.000 2.326 173 L HA 0.775 5.115 4.340 -0.000 0.000 0.278 173 L C 0.183 176.920 176.870 -0.221 0.000 1.092 173 L CA 0.091 54.789 54.840 -0.237 0.000 0.810 173 L CB 1.086 43.054 42.059 -0.152 0.000 1.153 173 L HN 0.827 nan 8.230 nan 0.000 0.439 174 A N 2.843 125.561 122.820 -0.171 0.000 2.605 174 A HA 0.527 4.847 4.320 -0.000 0.000 0.294 174 A C -1.188 176.324 177.584 -0.120 0.000 1.062 174 A CA -0.548 51.423 52.037 -0.109 0.000 0.682 174 A CB 1.278 20.206 19.000 -0.121 0.000 1.278 174 A HN 0.705 nan 8.150 nan 0.000 0.410 175 C N 1.867 120.991 119.300 -0.293 0.000 2.399 175 C HA 0.865 5.325 4.460 -0.000 0.000 0.348 175 C C -0.058 174.624 174.990 -0.514 0.000 1.183 175 C CA -0.694 58.088 59.018 -0.393 0.000 2.023 175 C CB -0.170 27.351 27.740 -0.366 0.000 2.361 175 C HN 0.687 nan 8.230 nan 0.000 0.521 176 I N 2.452 122.841 120.570 -0.303 0.000 2.783 176 I HA 0.424 4.594 4.170 -0.000 0.000 0.312 176 I C 0.190 176.186 176.117 -0.201 0.000 0.988 176 I CA -0.005 61.150 61.300 -0.242 0.000 1.182 176 I CB 1.600 39.517 38.000 -0.139 0.000 1.368 176 I HN 0.624 nan 8.210 nan 0.000 0.511 177 T N 1.714 116.181 114.554 -0.145 0.000 3.816 177 T HA 0.312 4.662 4.350 -0.000 0.000 0.232 177 T C -0.527 174.144 174.700 -0.048 0.000 1.125 177 T CA -0.460 61.614 62.100 -0.044 0.000 1.609 177 T CB 0.036 68.925 68.868 0.036 0.000 0.805 177 T HN 0.632 nan 8.240 nan 0.000 0.647 178 S N 1.269 116.936 115.700 -0.055 0.000 2.583 178 S HA 0.386 4.856 4.470 -0.000 0.000 0.294 178 S C -1.390 173.190 174.600 -0.034 0.000 1.121 178 S CA -0.835 57.337 58.200 -0.046 0.000 0.910 178 S CB 1.117 64.273 63.200 -0.073 0.000 1.102 178 S HN 0.426 nan 8.310 nan 0.000 0.451 179 R N 4.482 124.974 120.500 -0.015 0.000 2.272 179 R HA 0.252 4.592 4.340 -0.000 0.000 0.334 179 R C -1.890 174.410 176.300 -0.001 0.000 1.117 179 R CA -1.819 54.278 56.100 -0.006 0.000 0.966 179 R CB 0.602 30.905 30.300 0.005 0.000 1.049 179 R HN 0.469 nan 8.270 nan 0.000 0.477 180 P HA -0.134 nan 4.420 nan 0.000 0.215 180 P C 1.195 178.507 177.300 0.021 0.000 1.153 180 P CA 1.084 64.185 63.100 0.003 0.000 0.853 180 P CB 0.254 31.950 31.700 -0.006 0.000 0.788 181 G N -1.022 107.786 108.800 0.014 0.000 2.559 181 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.216 181 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.216 181 G C 1.484 176.400 174.900 0.026 0.000 1.126 181 G CA 0.524 45.634 45.100 0.017 0.000 0.778 181 G HN 0.236 nan 8.290 nan 0.000 0.543 182 Q N 0.097 119.916 119.800 0.032 0.000 2.481 182 Q HA 0.049 4.389 4.340 -0.000 0.000 0.219 182 Q C 2.667 178.715 176.000 0.081 0.000 0.920 182 Q CA 1.406 57.235 55.803 0.043 0.000 0.915 182 Q CB 0.148 28.905 28.738 0.031 0.000 1.057 182 Q HN 0.550 nan 8.270 nan 0.000 0.581 183 S N -1.769 113.979 115.700 0.080 0.000 2.526 183 S HA 0.347 4.817 4.470 -0.000 0.000 0.220 183 S C 1.424 176.099 174.600 0.124 0.000 1.017 183 S CA 0.651 58.919 58.200 0.113 0.000 0.930 183 S CB 1.095 64.323 63.200 0.046 0.000 0.856 183 S HN 0.426 nan 8.310 nan 0.000 0.497 184 G N 1.508 110.365 108.800 0.095 0.000 2.253 184 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.251 184 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.251 184 G C 0.322 175.233 174.900 0.018 0.000 0.998 184 G CA 0.248 45.399 45.100 0.084 0.000 0.621 184 G HN 0.615 nan 8.290 nan 0.000 0.524 185 R N 0.218 120.710 120.500 -0.013 0.000 2.602 185 R HA 0.828 5.168 4.340 -0.000 0.000 0.237 185 R C 0.184 176.447 176.300 -0.060 0.000 1.219 185 R CA 0.172 56.244 56.100 -0.048 0.000 1.121 185 R CB 0.916 31.172 30.300 -0.073 0.000 1.408 185 R HN 0.968 nan 8.270 nan 0.000 0.559 186 A N 1.178 123.936 122.820 -0.103 0.000 2.684 186 A HA 0.339 4.659 4.320 -0.000 0.000 0.289 186 A C -1.729 175.674 177.584 -0.301 0.000 1.139 186 A CA -0.846 51.105 52.037 -0.144 0.000 0.793 186 A CB 0.485 19.434 19.000 -0.086 0.000 1.334 186 A HN 0.532 nan 8.150 nan 0.000 0.408 187 D N 1.090 121.297 120.400 -0.322 0.000 2.350 187 D HA 0.707 5.347 4.640 -0.000 0.000 0.245 187 D C 0.202 176.209 176.300 -0.487 0.000 1.036 187 D CA 0.106 53.816 54.000 -0.484 0.000 0.848 187 D CB 2.251 42.891 40.800 -0.267 0.000 1.307 187 D HN 0.697 nan 8.370 nan 0.000 0.469 188 G N 0.217 108.589 108.800 -0.713 0.000 2.672 188 G HA2 0.543 4.503 3.960 -0.000 0.000 0.292 188 G HA3 0.543 4.503 3.960 -0.000 0.000 0.292 188 G C -1.504 173.373 174.900 -0.038 0.000 1.375 188 G CA -0.845 44.045 45.100 -0.349 0.000 0.890 188 G HN 0.336 nan 8.290 nan 0.000 0.476 189 Y N -0.464 119.907 120.300 0.118 0.000 2.387 189 Y HA 0.757 5.307 4.550 -0.000 0.000 0.330 189 Y C 0.184 176.145 175.900 0.102 0.000 1.133 189 Y CA -2.283 55.891 58.100 0.123 0.000 1.152 189 Y CB 0.677 39.190 38.460 0.088 0.000 1.215 189 Y HN 0.414 nan 8.280 nan 0.000 0.466 190 I N 4.135 124.864 120.570 0.263 0.000 2.496 190 I HA 0.104 4.274 4.170 -0.000 0.000 0.285 190 I C 0.061 176.244 176.117 0.109 0.000 1.080 190 I CA -0.323 60.984 61.300 0.012 0.000 1.404 190 I CB 0.576 38.396 38.000 -0.301 0.000 1.403 190 I HN 0.538 nan 8.210 nan 0.000 0.539 191 L N 7.151 128.415 121.223 0.067 0.000 2.485 191 L HA 0.106 4.446 4.340 -0.000 0.000 0.275 191 L C 0.441 177.306 176.870 -0.007 0.000 1.207 191 L CA 0.861 55.770 54.840 0.115 0.000 0.855 191 L CB 0.147 42.266 42.059 0.099 0.000 1.114 191 L HN 0.730 nan 8.230 nan 0.000 0.485 192 E N 0.865 121.078 120.200 0.021 0.000 2.368 192 E HA 0.310 4.660 4.350 -0.000 0.000 0.257 192 E C 0.502 177.104 176.600 0.003 0.000 1.022 192 E CA -0.494 55.901 56.400 -0.008 0.000 0.886 192 E CB 0.351 30.052 29.700 0.003 0.000 1.740 192 E HN 0.582 nan 8.360 nan 0.000 0.456 193 G N 1.617 110.421 108.800 0.007 0.000 3.725 193 G HA2 -0.474 3.486 3.960 -0.000 0.000 0.331 193 G HA3 -0.474 3.486 3.960 -0.000 0.000 0.331 193 G C 1.162 176.062 174.900 -0.000 0.000 0.871 193 G CA 2.040 47.144 45.100 0.006 0.000 0.725 193 G HN 0.615 nan 8.290 nan 0.000 1.346 194 K N 0.946 121.338 120.400 -0.014 0.000 2.013 194 K HA -0.280 4.040 4.320 -0.000 0.000 0.225 194 K C 2.721 179.315 176.600 -0.009 0.000 1.056 194 K CA 2.736 59.007 56.287 -0.027 0.000 0.971 194 K CB -0.455 32.012 32.500 -0.054 0.000 0.731 194 K HN 0.789 nan 8.250 nan 0.000 0.450 195 E N 0.519 120.700 120.200 -0.030 0.000 2.107 195 E HA -0.199 4.151 4.350 -0.000 0.000 0.191 195 E C 2.325 178.900 176.600 -0.042 0.000 0.982 195 E CA 0.857 57.214 56.400 -0.070 0.000 0.809 195 E CB -0.436 29.170 29.700 -0.157 0.000 0.756 195 E HN 0.267 nan 8.360 nan 0.000 0.459 196 L N 2.157 123.392 121.223 0.019 0.000 1.933 196 L HA -0.272 4.068 4.340 -0.000 0.000 0.220 196 L C 2.209 179.091 176.870 0.020 0.000 1.078 196 L CA 2.473 57.333 54.840 0.034 0.000 0.773 196 L CB -0.697 41.367 42.059 0.009 0.000 0.890 196 L HN 0.110 nan 8.230 nan 0.000 0.434 197 E N -1.042 119.173 120.200 0.025 0.000 2.113 197 E HA -0.349 4.001 4.350 -0.000 0.000 0.210 197 E C 2.031 178.669 176.600 0.064 0.000 1.040 197 E CA 2.107 58.527 56.400 0.034 0.000 0.847 197 E CB -0.791 28.932 29.700 0.040 0.000 0.755 197 E HN 0.578 nan 8.360 nan 0.000 0.459 198 F N 1.028 120.931 119.950 -0.079 0.000 2.031 198 F HA -0.234 4.293 4.527 -0.000 0.000 0.295 198 F C 2.155 177.939 175.800 -0.026 0.000 1.133 198 F CA 1.377 59.323 58.000 -0.089 0.000 1.188 198 F CB -0.812 38.083 39.000 -0.174 0.000 0.974 198 F HN -0.065 nan 8.300 nan 0.000 0.473 199 Y N 1.080 120.931 120.300 -0.747 0.000 2.241 199 Y HA -0.237 4.313 4.550 -0.000 0.000 0.286 199 Y C 2.534 178.116 175.900 -0.531 0.000 1.166 199 Y CA 1.385 58.984 58.100 -0.836 0.000 1.203 199 Y CB -1.256 36.971 38.460 -0.387 0.000 0.977 199 Y HN 0.192 nan 8.280 nan 0.000 0.529 200 I N -0.495 119.990 120.570 -0.142 0.000 2.179 200 I HA -0.353 3.817 4.170 -0.000 0.000 0.242 200 I C 2.457 178.480 176.117 -0.157 0.000 1.088 200 I CA 1.347 62.571 61.300 -0.128 0.000 1.357 200 I CB -0.436 37.522 38.000 -0.070 0.000 1.051 200 I HN 0.082 nan 8.210 nan 0.000 0.409 201 R N 0.843 121.265 120.500 -0.130 0.000 2.113 201 R HA -0.198 4.142 4.340 -0.000 0.000 0.244 201 R C 2.309 178.513 176.300 -0.160 0.000 1.142 201 R CA 1.315 57.361 56.100 -0.091 0.000 0.953 201 R CB -0.366 29.936 30.300 0.002 0.000 0.860 201 R HN 0.229 nan 8.270 nan 0.000 0.438 202 K N 0.805 121.019 120.400 -0.310 0.000 2.113 202 K HA -0.142 4.177 4.320 -0.000 0.000 0.208 202 K C 2.104 178.489 176.600 -0.357 0.000 1.047 202 K CA 1.300 57.329 56.287 -0.431 0.000 0.928 202 K CB -0.366 31.556 32.500 -0.963 0.000 0.716 202 K HN 0.281 nan 8.250 nan 0.000 0.446 203 L N 0.671 121.704 121.223 -0.317 0.000 2.095 203 L HA -0.158 4.182 4.340 -0.000 0.000 0.204 203 L C 2.614 179.407 176.870 -0.128 0.000 1.080 203 L CA 1.013 55.729 54.840 -0.207 0.000 0.759 203 L CB -0.375 41.575 42.059 -0.182 0.000 0.914 203 L HN 0.212 nan 8.230 nan 0.000 0.439 204 Q N 0.006 119.740 119.800 -0.109 0.000 1.975 204 Q HA -0.209 4.131 4.340 -0.000 0.000 0.205 204 Q C 2.443 178.407 176.000 -0.060 0.000 0.990 204 Q CA 2.201 57.962 55.803 -0.071 0.000 0.845 204 Q CB -0.308 28.397 28.738 -0.056 0.000 0.913 204 Q HN 0.569 nan 8.270 nan 0.000 0.420 205 S N 0.667 116.331 115.700 -0.061 0.000 2.419 205 S HA -0.192 4.278 4.470 -0.000 0.000 0.233 205 S C 1.848 176.422 174.600 -0.043 0.000 1.016 205 S CA 1.291 59.465 58.200 -0.042 0.000 0.974 205 S CB -0.202 62.979 63.200 -0.032 0.000 0.786 205 S HN 0.256 nan 8.310 nan 0.000 0.492 206 K N 1.486 121.845 120.400 -0.067 0.000 2.032 206 K HA -0.165 4.155 4.320 -0.000 0.000 0.209 206 K C 2.055 178.635 176.600 -0.033 0.000 1.048 206 K CA 1.641 57.897 56.287 -0.052 0.000 0.927 206 K CB -0.133 32.317 32.500 -0.083 0.000 0.712 206 K HN 0.415 nan 8.250 nan 0.000 0.441 207 K N 0.644 121.020 120.400 -0.040 0.000 2.044 207 K HA -0.001 4.319 4.320 -0.000 0.000 0.204 207 K C 0.820 177.407 176.600 -0.023 0.000 1.045 207 K CA 0.714 56.983 56.287 -0.030 0.000 0.951 207 K CB -0.021 32.458 32.500 -0.035 0.000 0.738 207 K HN 0.027 nan 8.250 nan 0.000 0.443 208 K N 0.000 120.385 120.400 -0.025 0.000 2.780 208 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 208 K CA 0.000 56.276 56.287 -0.019 0.000 0.838 208 K CB 0.000 32.489 32.500 -0.019 0.000 1.064 208 K HN 0.000 nan 8.250 nan 0.000 0.543