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 1oni_1_F DATA FIRST_RESID 2 DATA SEQUENCE SSLIRRVIST AKAPGAIGPY SQAVLVDRTI YISGQIGMDP SSGQLVSGGV DATA SEQUENCE AEEAKQALKN MGEILKAAGC DFTNVVKTTV LLADINDFNT VNEIYKQYFK DATA SEQUENCE SNFPARAAYQ VAALPKGSRI EIEAVAIQGP LTTA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.605 174.600 0.009 0.000 1.055 2 S CA 0.000 58.205 58.200 0.008 0.000 1.107 2 S CB 0.000 63.204 63.200 0.007 0.000 0.593 3 S N 2.214 117.919 115.700 0.008 0.000 2.564 3 S HA 0.660 5.130 4.470 -0.000 0.000 0.278 3 S C -0.253 174.354 174.600 0.011 0.000 1.333 3 S CA -0.309 57.896 58.200 0.009 0.000 1.048 3 S CB 0.676 63.880 63.200 0.008 0.000 0.900 3 S HN 0.399 nan 8.310 nan 0.000 0.505 4 L N 2.198 123.429 121.223 0.014 0.000 2.334 4 L HA 0.566 4.906 4.340 -0.000 0.000 0.273 4 L C -0.395 176.485 176.870 0.017 0.000 1.013 4 L CA -1.065 53.785 54.840 0.017 0.000 0.816 4 L CB 1.439 43.512 42.059 0.023 0.000 1.278 4 L HN 0.624 nan 8.230 nan 0.000 0.431 5 I N 2.806 123.387 120.570 0.018 0.000 2.395 5 I HA 0.261 4.431 4.170 -0.000 0.000 0.289 5 I C 0.216 176.347 176.117 0.024 0.000 1.023 5 I CA 0.101 61.412 61.300 0.017 0.000 1.350 5 I CB 0.791 38.799 38.000 0.014 0.000 1.409 5 I HN 0.430 nan 8.210 nan 0.000 0.507 6 R N 7.640 128.154 120.500 0.024 0.000 2.246 6 R HA 0.454 4.794 4.340 -0.000 0.000 0.332 6 R C -0.950 175.366 176.300 0.027 0.000 0.974 6 R CA -0.721 55.398 56.100 0.031 0.000 0.837 6 R CB 0.635 30.952 30.300 0.029 0.000 1.145 6 R HN 0.689 nan 8.270 nan 0.000 0.467 7 R N 2.312 122.830 120.500 0.031 0.000 2.393 7 R HA 0.383 4.723 4.340 -0.000 0.000 0.310 7 R C -0.732 175.587 176.300 0.031 0.000 0.968 7 R CA -0.866 55.249 56.100 0.024 0.000 0.867 7 R CB 1.677 31.987 30.300 0.017 0.000 1.124 7 R HN 0.102 nan 8.270 nan 0.000 0.450 8 V N 4.865 124.794 119.914 0.025 0.000 2.432 8 V HA 0.128 4.248 4.120 -0.000 0.000 0.271 8 V C 0.422 176.529 176.094 0.021 0.000 1.046 8 V CA -0.597 61.720 62.300 0.027 0.000 0.945 8 V CB 0.954 32.789 31.823 0.019 0.000 0.992 8 V HN 0.619 nan 8.190 nan 0.000 0.471 9 I N 4.524 125.110 120.570 0.027 0.000 2.371 9 I HA 0.348 4.518 4.170 -0.000 0.000 0.290 9 I C 0.464 176.590 176.117 0.015 0.000 1.028 9 I CA 0.440 61.750 61.300 0.017 0.000 1.345 9 I CB 1.027 39.037 38.000 0.018 0.000 1.407 9 I HN 0.595 nan 8.210 nan 0.000 0.501 10 S N 4.183 119.886 115.700 0.005 0.000 2.677 10 S HA 0.580 5.050 4.470 -0.000 0.000 0.283 10 S C -0.564 174.034 174.600 -0.004 0.000 1.159 10 S CA -0.403 57.797 58.200 0.000 0.000 1.001 10 S CB 1.076 64.273 63.200 -0.006 0.000 1.032 10 S HN 0.757 nan 8.310 nan 0.000 0.487 11 T N 2.833 117.385 114.554 -0.004 0.000 2.928 11 T HA 0.611 4.961 4.350 -0.000 0.000 0.296 11 T C 0.878 175.574 174.700 -0.006 0.000 1.000 11 T CA 0.030 62.125 62.100 -0.007 0.000 0.989 11 T CB 1.172 70.034 68.868 -0.011 0.000 1.005 11 T HN 0.704 nan 8.240 nan 0.000 0.442 12 A N 4.132 126.948 122.820 -0.007 0.000 2.178 12 A HA 0.080 4.400 4.320 -0.000 0.000 0.218 12 A C 1.962 179.544 177.584 -0.003 0.000 1.157 12 A CA 0.975 53.008 52.037 -0.006 0.000 0.689 12 A CB -0.355 18.641 19.000 -0.007 0.000 0.787 12 A HN 0.849 nan 8.150 nan 0.000 0.465 13 K N -0.566 119.832 120.400 -0.004 0.000 2.459 13 K HA 0.257 4.577 4.320 -0.000 0.000 0.193 13 K C 0.506 177.107 176.600 0.001 0.000 1.030 13 K CA 0.517 56.803 56.287 -0.002 0.000 1.026 13 K CB 0.034 32.531 32.500 -0.005 0.000 0.809 13 K HN 0.471 nan 8.250 nan 0.000 0.504 14 A N 1.987 124.808 122.820 0.003 0.000 2.354 14 A HA 0.518 4.838 4.320 -0.000 0.000 0.321 14 A C -2.701 174.892 177.584 0.016 0.000 1.125 14 A CA -1.904 50.139 52.037 0.011 0.000 0.799 14 A CB 0.813 19.820 19.000 0.013 0.000 1.293 14 A HN -0.161 nan 8.150 nan 0.000 0.452 15 P HA 0.197 nan 4.420 nan 0.000 0.264 15 P C 0.560 177.876 177.300 0.026 0.000 1.193 15 P CA 0.555 63.671 63.100 0.027 0.000 0.763 15 P CB 0.477 32.201 31.700 0.041 0.000 0.810 16 G N 2.754 111.555 108.800 0.001 0.000 2.630 16 G HA2 0.333 4.293 3.960 -0.000 0.000 0.236 16 G HA3 0.333 4.293 3.960 -0.000 0.000 0.236 16 G C -0.056 174.814 174.900 -0.050 0.000 1.248 16 G CA -0.151 44.930 45.100 -0.031 0.000 0.844 16 G HN 0.655 nan 8.290 nan 0.000 0.588 17 A N 0.452 123.164 122.820 -0.180 0.000 2.531 17 A HA 0.306 4.626 4.320 -0.000 0.000 0.236 17 A C 1.354 178.771 177.584 -0.278 0.000 1.062 17 A CA 0.289 52.034 52.037 -0.487 0.000 0.760 17 A CB -0.052 18.329 19.000 -1.031 0.000 0.995 17 A HN 1.232 nan 8.150 nan 0.000 0.501 18 I N -0.108 120.414 120.570 -0.082 0.000 3.875 18 I HA 0.521 4.691 4.170 -0.000 0.000 0.329 18 I C 0.628 176.765 176.117 0.032 0.000 1.295 18 I CA 0.273 61.589 61.300 0.026 0.000 1.129 18 I CB -0.249 37.821 38.000 0.117 0.000 1.008 18 I HN 0.560 nan 8.210 nan 0.000 0.413 19 G N 1.647 110.399 108.800 -0.080 0.000 2.682 19 G HA2 0.464 4.424 3.960 -0.000 0.000 0.303 19 G HA3 0.464 4.424 3.960 -0.000 0.000 0.303 19 G C -3.027 171.776 174.900 -0.160 0.000 1.341 19 G CA -0.716 44.393 45.100 0.016 0.000 0.784 19 G HN -0.083 nan 8.290 nan 0.000 0.497 20 P HA 0.275 nan 4.420 nan 0.000 0.231 20 P C -1.497 175.849 177.300 0.077 0.000 1.811 20 P CA 0.024 63.113 63.100 -0.019 0.000 1.051 20 P CB -0.900 30.813 31.700 0.022 0.000 1.951 21 Y N -2.149 118.154 120.300 0.006 0.000 2.615 21 Y HA 0.721 5.271 4.550 -0.000 0.000 0.341 21 Y C -0.470 175.436 175.900 0.010 0.000 1.089 21 Y CA -1.518 56.587 58.100 0.008 0.000 1.049 21 Y CB 0.612 39.079 38.460 0.011 0.000 1.296 21 Y HN -0.180 nan 8.280 nan 0.000 0.470 22 S N 1.223 117.026 115.700 0.172 0.000 2.565 22 S HA 0.188 4.658 4.470 -0.000 0.000 0.290 22 S C 0.564 175.288 174.600 0.208 0.000 1.150 22 S CA -0.846 57.413 58.200 0.098 0.000 1.058 22 S CB 1.653 64.896 63.200 0.072 0.000 1.032 22 S HN 0.854 nan 8.310 nan 0.000 0.510 23 Q N 0.824 120.711 119.800 0.145 0.000 2.152 23 Q HA -0.057 4.283 4.340 -0.000 0.000 0.206 23 Q C 0.496 176.571 176.000 0.125 0.000 0.985 23 Q CA 1.300 57.198 55.803 0.158 0.000 0.863 23 Q CB -0.025 28.764 28.738 0.085 0.000 0.904 23 Q HN 0.757 nan 8.270 nan 0.000 0.422 24 A N -0.879 122.001 122.820 0.100 0.000 2.608 24 A HA 0.582 4.902 4.320 -0.000 0.000 0.292 24 A C -1.613 176.027 177.584 0.094 0.000 1.066 24 A CA -0.717 51.378 52.037 0.096 0.000 0.676 24 A CB 1.659 20.697 19.000 0.064 0.000 1.277 24 A HN -0.054 nan 8.150 nan 0.000 0.413 25 V N 1.239 121.228 119.914 0.125 0.000 2.577 25 V HA 0.611 4.731 4.120 -0.000 0.000 0.303 25 V C -1.007 175.175 176.094 0.147 0.000 1.042 25 V CA -0.446 61.927 62.300 0.122 0.000 0.872 25 V CB 1.452 33.349 31.823 0.123 0.000 0.998 25 V HN 1.014 nan 8.190 nan 0.000 0.423 26 L N 6.673 127.953 121.223 0.094 0.000 2.313 26 L HA 0.870 5.209 4.340 -0.000 0.000 0.283 26 L C -0.844 176.075 176.870 0.080 0.000 1.013 26 L CA 0.009 54.892 54.840 0.072 0.000 0.816 26 L CB 1.671 43.749 42.059 0.031 0.000 1.236 26 L HN 0.443 nan 8.230 nan 0.000 0.419 27 V N 4.476 124.449 119.914 0.098 0.000 2.569 27 V HA 0.328 4.448 4.120 -0.000 0.000 0.301 27 V C -0.386 175.749 176.094 0.067 0.000 1.044 27 V CA -0.592 61.760 62.300 0.087 0.000 0.874 27 V CB 1.427 33.319 31.823 0.114 0.000 1.002 27 V HN 0.817 nan 8.190 nan 0.000 0.424 28 D N 4.121 124.547 120.400 0.042 0.000 2.704 28 D HA -0.233 4.407 4.640 -0.000 0.000 0.232 28 D C 1.187 177.498 176.300 0.018 0.000 1.183 28 D CA 1.594 55.612 54.000 0.030 0.000 0.647 28 D CB -0.464 40.357 40.800 0.036 0.000 1.013 28 D HN 0.885 nan 8.370 nan 0.000 0.415 29 R N -3.024 117.481 120.500 0.008 0.000 3.749 29 R HA -0.177 4.163 4.340 -0.000 0.000 0.476 29 R C -0.132 176.145 176.300 -0.037 0.000 0.814 29 R CA 1.577 57.670 56.100 -0.011 0.000 1.494 29 R CB -2.241 28.054 30.300 -0.009 0.000 2.164 29 R HN 0.397 nan 8.270 nan 0.000 0.473 30 T N 1.934 116.462 114.554 -0.043 0.000 2.767 30 T HA 0.602 4.952 4.350 -0.000 0.000 0.288 30 T C 0.319 174.912 174.700 -0.178 0.000 0.963 30 T CA -0.276 61.734 62.100 -0.150 0.000 1.019 30 T CB 1.270 70.026 68.868 -0.185 0.000 0.923 30 T HN 0.091 nan 8.240 nan 0.000 0.468 31 I N 3.706 124.132 120.570 -0.241 0.000 2.330 31 I HA 0.310 4.480 4.170 -0.000 0.000 0.289 31 I C -0.873 175.084 176.117 -0.265 0.000 1.001 31 I CA -0.910 60.299 61.300 -0.151 0.000 1.193 31 I CB 0.892 38.846 38.000 -0.077 0.000 1.345 31 I HN 0.588 nan 8.210 nan 0.000 0.461 32 Y N 6.804 127.117 120.300 0.021 0.000 2.404 32 Y HA 0.479 5.029 4.550 -0.000 0.000 0.344 32 Y C 0.257 176.173 175.900 0.026 0.000 0.970 32 Y CA -0.430 57.684 58.100 0.024 0.000 1.180 32 Y CB 0.724 39.198 38.460 0.023 0.000 1.138 32 Y HN 0.359 nan 8.280 nan 0.000 0.510 33 I N 2.554 123.197 120.570 0.122 0.000 2.359 33 I HA 0.256 4.426 4.170 -0.000 0.000 0.294 33 I C 0.305 176.469 176.117 0.079 0.000 0.987 33 I CA -0.623 60.729 61.300 0.087 0.000 1.225 33 I CB 1.407 39.439 38.000 0.054 0.000 1.366 33 I HN 0.510 nan 8.210 nan 0.000 0.466 34 S N 3.451 119.191 115.700 0.066 0.000 2.576 34 S HA 0.156 4.626 4.470 -0.000 0.000 0.272 34 S C 0.644 175.229 174.600 -0.026 0.000 1.352 34 S CA -0.463 57.737 58.200 0.001 0.000 1.021 34 S CB 0.815 64.011 63.200 -0.006 0.000 0.887 34 S HN 0.832 nan 8.310 nan 0.000 0.542 35 G N 1.945 110.695 108.800 -0.085 0.000 2.272 35 G HA2 0.208 4.168 3.960 -0.000 0.000 0.247 35 G HA3 0.208 4.168 3.960 -0.000 0.000 0.247 35 G C -0.392 174.476 174.900 -0.054 0.000 1.272 35 G CA -0.342 44.719 45.100 -0.065 0.000 0.921 35 G HN 0.486 nan 8.290 nan 0.000 0.495 36 Q N 0.814 120.606 119.800 -0.014 0.000 2.256 36 Q HA 0.503 4.843 4.340 -0.000 0.000 0.257 36 Q C 0.489 176.485 176.000 -0.006 0.000 0.936 36 Q CA -0.451 55.352 55.803 0.000 0.000 0.903 36 Q CB 2.244 30.991 28.738 0.015 0.000 1.263 36 Q HN 0.718 nan 8.270 nan 0.000 0.440 37 I N -3.031 117.539 120.570 0.000 0.000 3.023 37 I HA 0.678 4.848 4.170 -0.000 0.000 0.312 37 I C 0.749 176.868 176.117 0.003 0.000 1.056 37 I CA -1.370 59.929 61.300 -0.002 0.000 1.033 37 I CB 1.698 39.699 38.000 0.001 0.000 1.233 37 I HN 0.543 nan 8.210 nan 0.000 0.462 38 G N 3.836 112.635 108.800 -0.000 0.000 3.263 38 G HA2 0.271 4.231 3.960 -0.000 0.000 0.246 38 G HA3 0.271 4.231 3.960 -0.000 0.000 0.246 38 G C 0.103 175.008 174.900 0.008 0.000 0.982 38 G CA -0.363 44.737 45.100 0.001 0.000 1.897 38 G HN 0.490 nan 8.290 nan 0.000 0.624 39 M N 0.655 120.264 119.600 0.014 0.000 2.216 39 M HA 0.160 4.640 4.480 -0.000 0.000 0.356 39 M C -0.230 176.080 176.300 0.016 0.000 1.205 39 M CA -0.602 54.709 55.300 0.019 0.000 1.122 39 M CB 1.303 33.920 32.600 0.028 0.000 1.571 39 M HN 0.141 nan 8.290 nan 0.000 0.464 40 D N 4.686 125.095 120.400 0.015 0.000 2.317 40 D HA 0.179 4.819 4.640 -0.000 0.000 0.252 40 D C -1.802 174.507 176.300 0.013 0.000 1.174 40 D CA -1.788 52.220 54.000 0.013 0.000 0.866 40 D CB 1.171 41.978 40.800 0.012 0.000 1.127 40 D HN 0.212 nan 8.370 nan 0.000 0.467 41 P HA -0.080 nan 4.420 nan 0.000 0.222 41 P C 1.326 178.630 177.300 0.008 0.000 1.153 41 P CA 0.436 63.542 63.100 0.011 0.000 0.798 41 P CB 0.225 31.931 31.700 0.010 0.000 0.796 42 S N -0.056 115.649 115.700 0.008 0.000 2.399 42 S HA -0.095 4.375 4.470 -0.000 0.000 0.231 42 S C 1.848 176.451 174.600 0.005 0.000 1.022 42 S CA 1.950 60.154 58.200 0.006 0.000 0.983 42 S CB -0.492 62.712 63.200 0.006 0.000 0.803 42 S HN 0.344 nan 8.310 nan 0.000 0.480 43 S N -2.096 113.608 115.700 0.007 0.000 2.649 43 S HA 0.462 4.932 4.470 -0.000 0.000 0.246 43 S C 1.381 175.986 174.600 0.008 0.000 1.057 43 S CA 0.850 59.054 58.200 0.007 0.000 1.051 43 S CB 0.391 63.595 63.200 0.007 0.000 1.018 43 S HN 1.060 nan 8.310 nan 0.000 0.569 44 G N 1.160 109.966 108.800 0.011 0.000 2.225 44 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.254 44 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.254 44 G C -0.054 174.856 174.900 0.016 0.000 0.988 44 G CA 0.404 45.512 45.100 0.014 0.000 0.625 44 G HN 0.654 nan 8.290 nan 0.000 0.527 45 Q N -0.227 119.581 119.800 0.014 0.000 2.256 45 Q HA 0.684 5.024 4.340 -0.000 0.000 0.232 45 Q C 0.627 176.636 176.000 0.014 0.000 0.965 45 Q CA -0.747 55.064 55.803 0.014 0.000 0.908 45 Q CB 1.288 30.033 28.738 0.011 0.000 1.209 45 Q HN 0.338 nan 8.270 nan 0.000 0.489 46 L N 2.046 123.278 121.223 0.014 0.000 2.455 46 L HA 0.070 4.410 4.340 -0.000 0.000 0.272 46 L C 0.070 176.946 176.870 0.011 0.000 1.174 46 L CA -0.526 54.321 54.840 0.012 0.000 0.869 46 L CB 0.391 42.457 42.059 0.011 0.000 1.130 46 L HN 0.484 nan 8.230 nan 0.000 0.474 47 V N 1.300 121.220 119.914 0.010 0.000 2.999 47 V HA 0.174 4.294 4.120 -0.000 0.000 0.307 47 V C 0.681 176.780 176.094 0.009 0.000 1.084 47 V CA -0.710 61.596 62.300 0.010 0.000 1.155 47 V CB 0.975 32.804 31.823 0.011 0.000 0.975 47 V HN 0.889 nan 8.190 nan 0.000 0.490 48 S N 1.870 117.575 115.700 0.009 0.000 2.632 48 S HA 0.696 5.166 4.470 -0.000 0.000 0.267 48 S C 1.053 175.659 174.600 0.009 0.000 1.276 48 S CA 0.058 58.263 58.200 0.009 0.000 0.998 48 S CB 0.895 64.100 63.200 0.008 0.000 0.953 48 S HN 2.744 nan 8.310 nan 0.000 0.547 49 G N -0.388 108.417 108.800 0.008 0.000 2.168 49 G HA2 0.383 4.343 3.960 -0.000 0.000 0.197 49 G HA3 0.383 4.343 3.960 -0.000 0.000 0.197 49 G C 1.055 175.960 174.900 0.008 0.000 0.997 49 G CA 0.170 45.275 45.100 0.009 0.000 0.658 49 G HN 2.385 nan 8.290 nan 0.000 0.513 50 G N -1.651 107.153 108.800 0.008 0.000 2.741 50 G HA2 0.059 4.019 3.960 -0.000 0.000 0.222 50 G HA3 0.059 4.019 3.960 -0.000 0.000 0.222 50 G C 1.127 176.031 174.900 0.006 0.000 1.364 50 G CA 0.928 46.032 45.100 0.007 0.000 0.866 50 G HN 1.611 nan 8.290 nan 0.000 0.555 51 V N 0.637 120.553 119.914 0.004 0.000 2.453 51 V HA -0.051 4.069 4.120 -0.000 0.000 0.252 51 V C 3.178 179.273 176.094 0.001 0.000 1.068 51 V CA 3.820 66.120 62.300 0.000 0.000 1.070 51 V CB -1.076 30.746 31.823 -0.002 0.000 0.664 51 V HN 2.074 nan 8.190 nan 0.000 0.461 52 A N -0.803 122.021 122.820 0.006 0.000 1.873 52 A HA -0.153 4.167 4.320 -0.000 0.000 0.215 52 A C 2.144 179.738 177.584 0.016 0.000 1.186 52 A CA 1.611 53.654 52.037 0.011 0.000 0.616 52 A CB -0.465 18.543 19.000 0.013 0.000 0.823 52 A HN 0.612 nan 8.150 nan 0.000 0.442 53 E N 0.037 120.245 120.200 0.014 0.000 2.107 53 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 53 E C 1.885 178.492 176.600 0.011 0.000 0.982 53 E CA 1.081 57.491 56.400 0.016 0.000 0.809 53 E CB -0.317 29.392 29.700 0.014 0.000 0.756 53 E HN 0.757 nan 8.360 nan 0.000 0.459 54 E N 0.964 121.167 120.200 0.005 0.000 2.077 54 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 54 E C 2.049 178.644 176.600 -0.009 0.000 0.989 54 E CA 0.989 57.389 56.400 -0.001 0.000 0.800 54 E CB -0.074 29.625 29.700 -0.001 0.000 0.746 54 E HN 0.171 nan 8.360 nan 0.000 0.452 55 A N 1.695 124.511 122.820 -0.008 0.000 1.930 55 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 55 A C 2.061 179.620 177.584 -0.042 0.000 1.175 55 A CA 1.591 53.619 52.037 -0.016 0.000 0.627 55 A CB -0.343 18.656 19.000 -0.001 0.000 0.815 55 A HN 0.081 nan 8.150 nan 0.000 0.443 56 K N -0.775 119.620 120.400 -0.009 0.000 2.057 56 K HA -0.230 4.090 4.320 -0.000 0.000 0.206 56 K C 2.242 178.806 176.600 -0.060 0.000 1.050 56 K CA 1.751 58.038 56.287 0.000 0.000 0.935 56 K CB -0.153 32.398 32.500 0.086 0.000 0.715 56 K HN 0.396 nan 8.250 nan 0.000 0.439 57 Q N 0.483 120.268 119.800 -0.025 0.000 2.119 57 Q HA -0.030 4.310 4.340 -0.000 0.000 0.201 57 Q C 1.711 177.683 176.000 -0.046 0.000 0.972 57 Q CA 1.781 57.571 55.803 -0.021 0.000 0.847 57 Q CB -0.263 28.474 28.738 -0.002 0.000 0.903 57 Q HN 0.414 nan 8.270 nan 0.000 0.433 58 A N -0.000 122.787 122.820 -0.055 0.000 1.933 58 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 58 A C 2.057 179.590 177.584 -0.085 0.000 1.175 58 A CA 1.307 53.315 52.037 -0.048 0.000 0.628 58 A CB -0.659 18.323 19.000 -0.030 0.000 0.814 58 A HN 0.448 nan 8.150 nan 0.000 0.444 59 L N -0.898 120.198 121.223 -0.212 0.000 2.109 59 L HA -0.157 4.183 4.340 -0.000 0.000 0.207 59 L C 2.557 179.269 176.870 -0.262 0.000 1.086 59 L CA 1.424 56.032 54.840 -0.386 0.000 0.760 59 L CB -0.386 41.069 42.059 -1.007 0.000 0.910 59 L HN 0.338 nan 8.230 nan 0.000 0.437 60 K N 0.001 120.266 120.400 -0.226 0.000 2.032 60 K HA -0.182 4.138 4.320 -0.000 0.000 0.209 60 K C 1.935 178.540 176.600 0.008 0.000 1.048 60 K CA 1.625 57.903 56.287 -0.015 0.000 0.927 60 K CB -0.207 32.308 32.500 0.025 0.000 0.712 60 K HN 0.303 nan 8.250 nan 0.000 0.441 61 N N 0.947 119.638 118.700 -0.015 0.000 2.084 61 N HA -0.184 4.556 4.740 -0.000 0.000 0.190 61 N C 1.719 177.223 175.510 -0.011 0.000 1.030 61 N CA 1.215 54.262 53.050 -0.004 0.000 0.849 61 N CB -0.252 38.237 38.487 0.004 0.000 1.012 61 N HN 0.211 nan 8.380 nan 0.000 0.423 62 M N 0.716 120.315 119.600 -0.002 0.000 2.106 62 M HA -0.116 4.364 4.480 -0.000 0.000 0.259 62 M C 1.885 178.106 176.300 -0.132 0.000 1.068 62 M CA 1.923 57.219 55.300 -0.006 0.000 1.100 62 M CB -0.404 32.245 32.600 0.082 0.000 1.351 62 M HN 0.161 nan 8.290 nan 0.000 0.404 63 G N -0.091 108.609 108.800 -0.166 0.000 2.418 63 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.217 63 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.217 63 G C 1.304 176.058 174.900 -0.243 0.000 1.158 63 G CA 0.704 45.535 45.100 -0.449 0.000 0.771 63 G HN 0.455 nan 8.290 nan 0.000 0.545 64 E N 0.381 120.518 120.200 -0.106 0.000 2.106 64 E HA -0.035 4.315 4.350 -0.000 0.000 0.192 64 E C 2.567 179.122 176.600 -0.075 0.000 0.984 64 E CA 0.422 56.780 56.400 -0.071 0.000 0.806 64 E CB -0.145 29.537 29.700 -0.029 0.000 0.750 64 E HN 0.526 nan 8.360 nan 0.000 0.458 65 I N 0.564 121.090 120.570 -0.073 0.000 2.286 65 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 65 I C 2.395 178.464 176.117 -0.081 0.000 1.104 65 I CA 0.620 61.889 61.300 -0.053 0.000 1.397 65 I CB -0.161 37.824 38.000 -0.024 0.000 1.072 65 I HN 0.038 nan 8.210 nan 0.000 0.417 66 L N 0.646 121.783 121.223 -0.143 0.000 2.046 66 L HA -0.254 4.086 4.340 -0.000 0.000 0.208 66 L C 2.625 179.410 176.870 -0.141 0.000 1.077 66 L CA 1.511 56.251 54.840 -0.167 0.000 0.747 66 L CB -0.523 41.356 42.059 -0.300 0.000 0.896 66 L HN 0.198 nan 8.230 nan 0.000 0.432 67 K N 0.283 120.593 120.400 -0.149 0.000 2.063 67 K HA -0.205 4.115 4.320 -0.000 0.000 0.208 67 K C 2.031 178.591 176.600 -0.068 0.000 1.048 67 K CA 1.412 57.636 56.287 -0.105 0.000 0.928 67 K CB -0.126 32.318 32.500 -0.094 0.000 0.713 67 K HN 0.292 nan 8.250 nan 0.000 0.442 68 A N 0.381 123.166 122.820 -0.058 0.000 2.125 68 A HA -0.014 4.306 4.320 -0.000 0.000 0.219 68 A C 1.870 179.434 177.584 -0.033 0.000 1.156 68 A CA 1.569 53.583 52.037 -0.038 0.000 0.671 68 A CB -0.356 18.627 19.000 -0.028 0.000 0.794 68 A HN 0.434 nan 8.150 nan 0.000 0.459 69 A N -1.749 121.046 122.820 -0.043 0.000 2.423 69 A HA 0.467 4.787 4.320 -0.000 0.000 0.246 69 A C 1.493 179.054 177.584 -0.038 0.000 1.278 69 A CA 0.849 52.865 52.037 -0.034 0.000 0.903 69 A CB -0.837 18.143 19.000 -0.034 0.000 0.997 69 A HN 1.776 nan 8.150 nan 0.000 0.510 70 G N -1.312 107.462 108.800 -0.044 0.000 2.176 70 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.252 70 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.252 70 G C 0.141 175.011 174.900 -0.050 0.000 1.024 70 G CA 0.307 45.382 45.100 -0.041 0.000 0.755 70 G HN 0.665 nan 8.290 nan 0.000 0.507 71 C N -0.308 118.949 119.300 -0.071 0.000 2.973 71 C HA 0.960 5.420 4.460 -0.000 0.000 0.329 71 C C 0.103 175.014 174.990 -0.131 0.000 1.327 71 C CA 0.131 59.099 59.018 -0.083 0.000 1.632 71 C CB 2.006 29.696 27.740 -0.083 0.000 2.098 71 C HN 0.815 nan 8.230 nan 0.000 0.469 72 D N -1.424 118.892 120.400 -0.140 0.000 2.867 72 D HA 0.376 5.016 4.640 -0.000 0.000 0.308 72 D C 0.077 176.240 176.300 -0.229 0.000 1.202 72 D CA -0.694 53.169 54.000 -0.229 0.000 1.035 72 D CB -0.149 40.587 40.800 -0.106 0.000 1.427 72 D HN 0.249 nan 8.370 nan 0.000 0.570 73 F N -0.044 119.871 119.950 -0.058 0.000 2.269 73 F HA -0.042 4.485 4.527 -0.000 0.000 0.301 73 F C 2.599 178.447 175.800 0.080 0.000 1.082 73 F CA 1.669 59.634 58.000 -0.058 0.000 1.360 73 F CB -0.759 38.040 39.000 -0.334 0.000 1.041 73 F HN 0.536 nan 8.300 nan 0.000 0.512 74 T N -2.691 111.971 114.554 0.179 0.000 3.007 74 T HA -0.146 4.204 4.350 -0.000 0.000 0.270 74 T C 1.550 176.305 174.700 0.092 0.000 1.107 74 T CA 1.217 63.392 62.100 0.125 0.000 1.118 74 T CB -0.517 68.383 68.868 0.054 0.000 0.889 74 T HN 0.303 nan 8.240 nan 0.000 0.506 75 N N 1.032 119.773 118.700 0.068 0.000 2.463 75 N HA 0.065 4.805 4.740 -0.000 0.000 0.181 75 N C -0.040 175.504 175.510 0.057 0.000 1.078 75 N CA 0.136 53.207 53.050 0.035 0.000 0.902 75 N CB 0.216 38.700 38.487 -0.006 0.000 0.970 75 N HN 0.335 nan 8.380 nan 0.000 0.451 76 V N 2.405 122.401 119.914 0.137 0.000 2.479 76 V HA -0.001 4.119 4.120 -0.000 0.000 0.281 76 V C 1.515 177.658 176.094 0.082 0.000 1.031 76 V CA 0.031 62.418 62.300 0.145 0.000 1.038 76 V CB 1.358 33.377 31.823 0.328 0.000 0.981 76 V HN 0.069 nan 8.190 nan 0.000 0.478 77 V N 1.599 121.531 119.914 0.031 0.000 3.621 77 V HA 0.491 4.611 4.120 -0.000 0.000 0.263 77 V C 0.318 176.417 176.094 0.009 0.000 1.272 77 V CA 0.332 62.642 62.300 0.016 0.000 1.080 77 V CB 0.206 32.030 31.823 0.002 0.000 0.816 77 V HN 0.708 nan 8.190 nan 0.000 0.451 78 K N 1.724 122.126 120.400 0.004 0.000 2.561 78 K HA 0.617 4.937 4.320 -0.000 0.000 0.254 78 K C -0.664 175.944 176.600 0.013 0.000 0.942 78 K CA 0.525 56.818 56.287 0.010 0.000 0.818 78 K CB 1.871 34.384 32.500 0.021 0.000 1.306 78 K HN 0.511 nan 8.250 nan 0.000 0.435 79 T N -0.638 113.922 114.554 0.011 0.000 2.916 79 T HA 0.717 5.067 4.350 -0.000 0.000 0.292 79 T C -0.760 173.958 174.700 0.030 0.000 1.064 79 T CA -0.740 61.381 62.100 0.034 0.000 1.011 79 T CB 1.726 70.629 68.868 0.060 0.000 1.152 79 T HN 0.362 nan 8.240 nan 0.000 0.510 80 T N 1.527 116.096 114.554 0.024 0.000 2.840 80 T HA 0.549 4.899 4.350 -0.000 0.000 0.287 80 T C -0.686 173.969 174.700 -0.074 0.000 0.991 80 T CA -0.564 61.526 62.100 -0.017 0.000 0.964 80 T CB 1.286 70.156 68.868 0.003 0.000 0.954 80 T HN 0.627 nan 8.240 nan 0.000 0.438 81 V N 5.552 125.385 119.914 -0.135 0.000 2.311 81 V HA 0.394 4.514 4.120 -0.000 0.000 0.275 81 V C -0.269 175.662 176.094 -0.271 0.000 1.022 81 V CA -0.691 61.517 62.300 -0.154 0.000 0.830 81 V CB 0.682 32.406 31.823 -0.166 0.000 1.012 81 V HN 0.721 nan 8.190 nan 0.000 0.452 82 L N 6.789 127.861 121.223 -0.252 0.000 2.262 82 L HA 0.560 4.900 4.340 -0.000 0.000 0.288 82 L C -0.414 176.369 176.870 -0.145 0.000 1.035 82 L CA -0.189 54.473 54.840 -0.297 0.000 0.820 82 L CB 0.963 42.885 42.059 -0.227 0.000 1.204 82 L HN 0.413 nan 8.230 nan 0.000 0.424 83 L N 2.176 123.338 121.223 -0.103 0.000 2.334 83 L HA 0.541 4.881 4.340 -0.000 0.000 0.275 83 L C 1.194 178.061 176.870 -0.005 0.000 1.036 83 L CA -0.327 54.494 54.840 -0.033 0.000 0.807 83 L CB 1.718 43.785 42.059 0.013 0.000 1.231 83 L HN 0.701 nan 8.230 nan 0.000 0.438 84 A N 0.553 123.374 122.820 0.002 0.000 2.067 84 A HA -0.020 4.300 4.320 -0.000 0.000 0.217 84 A C 0.435 178.032 177.584 0.023 0.000 1.156 84 A CA 0.987 53.031 52.037 0.012 0.000 0.683 84 A CB -0.131 18.874 19.000 0.009 0.000 0.808 84 A HN 0.739 nan 8.150 nan 0.000 0.455 85 D N -1.407 119.009 120.400 0.028 0.000 2.736 85 D HA 0.288 4.928 4.640 -0.000 0.000 0.243 85 D C 0.358 176.692 176.300 0.056 0.000 1.304 85 D CA -0.571 53.451 54.000 0.036 0.000 0.934 85 D CB 1.168 41.986 40.800 0.029 0.000 1.382 85 D HN -0.041 nan 8.370 nan 0.000 0.571 86 I N 3.717 124.324 120.570 0.062 0.000 2.423 86 I HA -0.198 3.972 4.170 -0.000 0.000 0.254 86 I C 1.354 177.529 176.117 0.097 0.000 1.151 86 I CA 1.223 62.574 61.300 0.085 0.000 1.421 86 I CB 0.006 38.035 38.000 0.049 0.000 1.079 86 I HN 0.342 nan 8.210 nan 0.000 0.431 87 N N 0.640 119.379 118.700 0.065 0.000 2.571 87 N HA -0.093 4.647 4.740 -0.000 0.000 0.189 87 N C 0.685 176.240 175.510 0.076 0.000 1.154 87 N CA 0.651 53.738 53.050 0.062 0.000 0.907 87 N CB -0.265 38.244 38.487 0.036 0.000 0.977 87 N HN 0.453 nan 8.380 nan 0.000 0.449 88 D N -0.544 119.905 120.400 0.082 0.000 2.339 88 D HA 0.022 4.662 4.640 -0.000 0.000 0.217 88 D C 1.405 177.744 176.300 0.066 0.000 1.050 88 D CA -0.203 53.831 54.000 0.056 0.000 0.856 88 D CB -0.143 40.672 40.800 0.025 0.000 0.922 88 D HN 0.132 nan 8.370 nan 0.000 0.518 89 F N 2.172 122.107 119.950 -0.025 0.000 2.063 89 F HA -0.304 4.223 4.527 -0.000 0.000 0.298 89 F C 1.996 177.773 175.800 -0.037 0.000 1.109 89 F CA 1.473 59.449 58.000 -0.041 0.000 1.212 89 F CB -0.025 38.948 39.000 -0.046 0.000 0.973 89 F HN -0.064 nan 8.300 nan 0.000 0.480 90 N N -0.423 118.383 118.700 0.175 0.000 2.069 90 N HA -0.159 4.581 4.740 -0.000 0.000 0.191 90 N C 1.846 177.360 175.510 0.006 0.000 1.031 90 N CA 2.053 55.157 53.050 0.090 0.000 0.852 90 N CB -0.994 37.541 38.487 0.080 0.000 1.018 90 N HN 0.284 nan 8.380 nan 0.000 0.423 91 T N 1.053 115.609 114.554 0.003 0.000 2.708 91 T HA -0.058 4.292 4.350 -0.000 0.000 0.266 91 T C 2.136 176.814 174.700 -0.036 0.000 1.037 91 T CA 0.956 63.051 62.100 -0.008 0.000 1.146 91 T CB -0.303 68.565 68.868 0.000 0.000 0.865 91 T HN -0.020 nan 8.240 nan 0.000 0.435 92 V N 2.305 122.163 119.914 -0.094 0.000 2.343 92 V HA -0.161 3.959 4.120 -0.000 0.000 0.247 92 V C 2.465 178.474 176.094 -0.143 0.000 1.051 92 V CA 1.457 63.677 62.300 -0.134 0.000 1.036 92 V CB -0.621 31.061 31.823 -0.235 0.000 0.654 92 V HN 0.419 nan 8.190 nan 0.000 0.451 93 N N -0.060 118.493 118.700 -0.246 0.000 2.166 93 N HA -0.144 4.596 4.740 -0.000 0.000 0.186 93 N C 1.862 177.375 175.510 0.004 0.000 1.019 93 N CA 1.091 54.033 53.050 -0.181 0.000 0.856 93 N CB -0.239 38.142 38.487 -0.176 0.000 0.993 93 N HN 0.459 nan 8.380 nan 0.000 0.426 94 E N 0.689 120.891 120.200 0.004 0.000 2.051 94 E HA -0.085 4.265 4.350 -0.000 0.000 0.192 94 E C 2.195 178.836 176.600 0.068 0.000 0.991 94 E CA 0.588 57.009 56.400 0.034 0.000 0.799 94 E CB -0.272 29.439 29.700 0.019 0.000 0.748 94 E HN 0.448 nan 8.360 nan 0.000 0.449 95 I N -0.022 120.596 120.570 0.081 0.000 2.252 95 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 95 I C 2.425 178.678 176.117 0.226 0.000 1.102 95 I CA 0.857 62.234 61.300 0.128 0.000 1.385 95 I CB -0.338 37.726 38.000 0.106 0.000 1.064 95 I HN 0.045 nan 8.210 nan 0.000 0.414 96 Y N 2.087 122.435 120.300 0.080 0.000 2.151 96 Y HA -0.303 4.247 4.550 -0.000 0.000 0.284 96 Y C 2.365 178.397 175.900 0.220 0.000 1.166 96 Y CA 1.767 59.967 58.100 0.165 0.000 1.163 96 Y CB -0.120 38.387 38.460 0.077 0.000 0.974 96 Y HN -0.003 nan 8.280 nan 0.000 0.511 97 K N -0.091 120.491 120.400 0.303 0.000 2.515 97 K HA -0.166 4.154 4.320 -0.000 0.000 0.196 97 K C 1.683 178.307 176.600 0.040 0.000 1.038 97 K CA 1.090 57.499 56.287 0.205 0.000 0.967 97 K CB -0.089 32.501 32.500 0.150 0.000 0.780 97 K HN 0.568 nan 8.250 nan 0.000 0.483 98 Q N -1.140 118.627 119.800 -0.054 0.000 2.432 98 Q HA -0.067 4.273 4.340 -0.000 0.000 0.205 98 Q C 0.644 176.222 176.000 -0.702 0.000 0.945 98 Q CA 0.914 56.519 55.803 -0.330 0.000 0.924 98 Q CB 0.302 28.803 28.738 -0.396 0.000 1.016 98 Q HN 0.401 nan 8.270 nan 0.000 0.503 99 Y N -2.151 117.874 120.300 -0.459 0.000 2.638 99 Y HA 0.187 4.737 4.550 -0.000 0.000 0.275 99 Y C 0.147 175.468 175.900 -0.965 0.000 1.122 99 Y CA -0.336 57.178 58.100 -0.977 0.000 1.266 99 Y CB 0.814 38.282 38.460 -1.653 0.000 1.317 99 Y HN -0.114 nan 8.280 nan 0.000 0.501 100 F N 1.441 121.260 119.950 -0.218 0.000 2.361 100 F HA 0.376 4.903 4.527 0.000 0.000 0.364 100 F C 0.916 176.780 175.800 0.106 0.000 1.117 100 F CA -0.683 57.280 58.000 -0.062 0.000 1.071 100 F CB 1.203 40.177 39.000 -0.043 0.000 1.188 100 F HN -0.235 nan 8.300 nan 0.000 0.464 101 K N 1.039 121.490 120.400 0.085 0.000 2.335 101 K HA 0.222 4.541 4.320 -0.000 0.000 0.195 101 K C 0.173 176.592 176.600 -0.302 0.000 1.058 101 K CA 0.395 56.685 56.287 0.004 0.000 0.988 101 K CB 0.516 32.992 32.500 -0.039 0.000 0.880 101 K HN 0.640 nan 8.250 nan 0.000 0.513 102 S N -0.355 114.926 115.700 -0.698 0.000 2.627 102 S HA 0.274 4.744 4.470 -0.000 0.000 0.268 102 S C -0.958 173.199 174.600 -0.739 0.000 1.130 102 S CA -0.924 56.726 58.200 -0.918 0.000 0.819 102 S CB 0.805 63.801 63.200 -0.340 0.000 1.100 102 S HN 0.137 nan 8.310 nan 0.000 0.465 103 N N 0.104 118.510 118.700 -0.491 0.000 2.705 103 N HA -0.131 4.609 4.740 -0.000 0.000 0.255 103 N C -0.932 174.496 175.510 -0.137 0.000 1.008 103 N CA 0.854 53.788 53.050 -0.192 0.000 0.742 103 N CB -1.593 36.832 38.487 -0.104 0.000 0.906 103 N HN 0.566 nan 8.380 nan 0.000 0.541 104 F N 0.608 120.599 119.950 0.069 0.000 2.563 104 F HA 0.189 4.715 4.527 -0.000 0.000 0.363 104 F C -0.900 174.905 175.800 0.009 0.000 1.123 104 F CA -1.290 56.746 58.000 0.061 0.000 1.307 104 F CB -0.290 38.756 39.000 0.076 0.000 1.115 104 F HN 0.032 nan 8.300 nan 0.000 0.592 105 P HA 0.146 nan 4.420 nan 0.000 0.268 105 P C -0.754 176.580 177.300 0.055 0.000 1.208 105 P CA -0.328 62.789 63.100 0.027 0.000 0.777 105 P CB 0.410 32.037 31.700 -0.122 0.000 0.875 106 A N 2.956 125.800 122.820 0.040 0.000 2.466 106 A HA 0.365 4.685 4.320 -0.000 0.000 0.238 106 A C 0.351 177.946 177.584 0.018 0.000 1.074 106 A CA 0.350 52.407 52.037 0.034 0.000 0.774 106 A CB -0.133 18.887 19.000 0.033 0.000 1.015 106 A HN 0.618 nan 8.150 nan 0.000 0.498 107 R N -0.185 120.323 120.500 0.015 0.000 2.668 107 R HA 0.598 4.938 4.340 -0.000 0.000 0.272 107 R C -1.235 175.085 176.300 0.034 0.000 1.019 107 R CA -0.187 55.915 56.100 0.003 0.000 0.894 107 R CB 1.989 32.256 30.300 -0.056 0.000 1.228 107 R HN 1.080 nan 8.270 nan 0.000 0.460 108 A N 1.775 124.630 122.820 0.058 0.000 2.365 108 A HA 0.891 5.211 4.320 -0.000 0.000 0.318 108 A C -1.435 176.216 177.584 0.112 0.000 1.091 108 A CA -0.424 51.691 52.037 0.130 0.000 0.763 108 A CB 1.863 20.989 19.000 0.210 0.000 1.248 108 A HN 0.762 nan 8.150 nan 0.000 0.442 109 A N 1.356 124.292 122.820 0.194 0.000 2.427 109 A HA 0.890 5.210 4.320 -0.000 0.000 0.298 109 A C -1.053 176.694 177.584 0.271 0.000 1.036 109 A CA -0.474 51.649 52.037 0.143 0.000 0.701 109 A CB 0.805 19.998 19.000 0.321 0.000 1.250 109 A HN 2.019 nan 8.150 nan 0.000 0.412 110 Y N -1.226 119.123 120.300 0.082 0.000 2.741 110 Y HA 0.642 5.192 4.550 0.000 0.000 0.339 110 Y C -0.839 175.091 175.900 0.050 0.000 1.226 110 Y CA -0.946 57.183 58.100 0.048 0.000 1.072 110 Y CB 0.894 39.365 38.460 0.019 0.000 1.331 110 Y HN 0.683 nan 8.280 nan 0.000 0.453 111 Q N 2.291 122.219 119.800 0.214 0.000 2.257 111 Q HA 0.669 5.009 4.340 -0.000 0.000 0.255 111 Q C -0.799 175.301 176.000 0.166 0.000 0.920 111 Q CA -0.932 54.946 55.803 0.124 0.000 0.927 111 Q CB 1.867 30.658 28.738 0.089 0.000 1.229 111 Q HN 0.836 nan 8.270 nan 0.000 0.433 112 V N 0.281 120.259 119.914 0.107 0.000 3.193 112 V HA 0.724 4.844 4.120 -0.000 0.000 0.320 112 V C 0.590 176.722 176.094 0.064 0.000 1.112 112 V CA 0.217 62.584 62.300 0.111 0.000 1.026 112 V CB 1.038 32.918 31.823 0.096 0.000 1.128 112 V HN 0.920 nan 8.190 nan 0.000 0.452 113 A N 1.140 123.992 122.820 0.054 0.000 1.968 113 A HA 0.724 5.044 4.320 -0.000 0.000 0.217 113 A C 1.206 178.806 177.584 0.027 0.000 1.169 113 A CA 1.253 53.311 52.037 0.036 0.000 0.638 113 A CB -0.495 18.523 19.000 0.030 0.000 0.812 113 A HN 2.337 nan 8.150 nan 0.000 0.446 114 A N -1.679 121.156 122.820 0.025 0.000 2.594 114 A HA 0.617 4.937 4.320 -0.000 0.000 0.296 114 A C -1.221 176.371 177.584 0.013 0.000 1.056 114 A CA -0.533 51.514 52.037 0.017 0.000 0.693 114 A CB 0.434 19.443 19.000 0.016 0.000 1.278 114 A HN 0.268 nan 8.150 nan 0.000 0.408 115 L N 1.086 122.313 121.223 0.007 0.000 2.323 115 L HA 0.586 4.926 4.340 -0.000 0.000 0.265 115 L C -2.321 174.551 176.870 0.003 0.000 1.012 115 L CA -2.391 52.449 54.840 -0.000 0.000 0.820 115 L CB 2.184 44.238 42.059 -0.007 0.000 1.334 115 L HN 0.453 nan 8.230 nan 0.000 0.427 116 P HA 0.035 nan 4.420 nan 0.000 0.264 116 P C -0.529 176.779 177.300 0.014 0.000 1.183 116 P CA 0.059 63.166 63.100 0.010 0.000 0.763 116 P CB 0.266 31.971 31.700 0.009 0.000 0.807 117 K N 1.974 122.385 120.400 0.018 0.000 3.209 117 K HA -0.228 4.092 4.320 -0.000 0.000 0.289 117 K C 0.930 177.538 176.600 0.013 0.000 1.191 117 K CA 0.786 57.084 56.287 0.017 0.000 0.851 117 K CB -2.361 30.151 32.500 0.021 0.000 1.242 117 K HN 1.006 nan 8.250 nan 0.000 0.480 118 G N 0.157 108.963 108.800 0.011 0.000 2.198 118 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.260 118 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.260 118 G C 0.133 175.038 174.900 0.007 0.000 1.025 118 G CA 0.508 45.614 45.100 0.009 0.000 0.769 118 G HN 0.368 nan 8.290 nan 0.000 0.507 119 S N -0.470 115.233 115.700 0.006 0.000 2.579 119 S HA 0.375 4.845 4.470 -0.000 0.000 0.275 119 S C 1.453 176.052 174.600 -0.000 0.000 1.345 119 S CA -0.366 57.835 58.200 0.002 0.000 1.031 119 S CB 0.964 64.163 63.200 -0.001 0.000 0.892 119 S HN 0.378 nan 8.310 nan 0.000 0.529 120 R N 0.546 121.045 120.500 -0.002 0.000 2.300 120 R HA 0.408 4.748 4.340 -0.000 0.000 0.199 120 R C 0.256 176.549 176.300 -0.013 0.000 0.920 120 R CA 0.227 56.324 56.100 -0.003 0.000 1.046 120 R CB -0.599 29.701 30.300 -0.000 0.000 0.984 120 R HN 0.661 nan 8.270 nan 0.000 0.493 121 I N -0.368 120.191 120.570 -0.018 0.000 2.787 121 I HA 0.213 4.383 4.170 -0.000 0.000 0.294 121 I C -1.807 174.291 176.117 -0.031 0.000 1.365 121 I CA -0.673 60.609 61.300 -0.030 0.000 1.029 121 I CB 2.700 40.681 38.000 -0.031 0.000 1.313 121 I HN -0.090 nan 8.210 nan 0.000 0.431 122 E N 7.466 127.639 120.200 -0.045 0.000 2.256 122 E HA 0.589 4.939 4.350 -0.000 0.000 0.268 122 E C -1.843 174.732 176.600 -0.042 0.000 0.877 122 E CA -0.680 55.696 56.400 -0.041 0.000 0.757 122 E CB 2.065 31.735 29.700 -0.051 0.000 1.183 122 E HN 0.571 nan 8.360 nan 0.000 0.418 123 I N 4.585 125.147 120.570 -0.013 0.000 2.410 123 I HA 0.249 4.419 4.170 -0.000 0.000 0.286 123 I C -0.076 176.057 176.117 0.026 0.000 1.009 123 I CA -0.671 60.639 61.300 0.017 0.000 1.111 123 I CB 1.625 39.667 38.000 0.071 0.000 1.262 123 I HN 0.547 nan 8.210 nan 0.000 0.443 124 E N 6.444 126.658 120.200 0.023 0.000 2.232 124 E HA 0.905 5.255 4.350 -0.000 0.000 0.264 124 E C -1.139 175.500 176.600 0.064 0.000 0.973 124 E CA -0.936 55.486 56.400 0.037 0.000 0.849 124 E CB 2.663 32.379 29.700 0.026 0.000 1.198 124 E HN 0.590 nan 8.360 nan 0.000 0.407 125 A N 0.929 123.792 122.820 0.071 0.000 2.609 125 A HA 0.566 4.886 4.320 -0.000 0.000 0.291 125 A C -1.478 176.131 177.584 0.042 0.000 1.096 125 A CA -0.750 51.328 52.037 0.069 0.000 0.684 125 A CB 1.865 20.928 19.000 0.105 0.000 1.282 125 A HN 0.359 nan 8.150 nan 0.000 0.412 126 V N 0.245 120.161 119.914 0.003 0.000 2.656 126 V HA 0.835 4.955 4.120 -0.000 0.000 0.307 126 V C 0.251 176.301 176.094 -0.074 0.000 1.051 126 V CA 0.086 62.330 62.300 -0.094 0.000 0.893 126 V CB 1.445 33.194 31.823 -0.124 0.000 0.999 126 V HN 1.703 nan 8.190 nan 0.000 0.426 127 A N 5.071 127.822 122.820 -0.114 0.000 2.469 127 A HA 0.950 5.270 4.320 -0.000 0.000 0.299 127 A C -1.378 176.147 177.584 -0.097 0.000 1.098 127 A CA -0.596 51.402 52.037 -0.065 0.000 0.737 127 A CB 1.682 20.662 19.000 -0.034 0.000 1.312 127 A HN 0.576 nan 8.150 nan 0.000 0.414 128 I N 1.238 121.773 120.570 -0.059 0.000 2.406 128 I HA 0.313 4.483 4.170 -0.000 0.000 0.290 128 I C 0.287 176.381 176.117 -0.039 0.000 0.999 128 I CA -0.270 60.996 61.300 -0.056 0.000 1.124 128 I CB 1.265 39.241 38.000 -0.040 0.000 1.289 128 I HN 0.888 nan 8.210 nan 0.000 0.441 129 Q N 3.362 123.139 119.800 -0.038 0.000 2.311 129 Q HA 0.316 4.656 4.340 -0.000 0.000 0.272 129 Q C 0.526 176.513 176.000 -0.021 0.000 1.012 129 Q CA -0.024 55.762 55.803 -0.029 0.000 0.891 129 Q CB 1.143 29.867 28.738 -0.024 0.000 1.201 129 Q HN 0.885 nan 8.270 nan 0.000 0.391 130 G N 4.092 112.880 108.800 -0.019 0.000 2.653 130 G HA2 0.271 4.231 3.960 -0.000 0.000 0.265 130 G HA3 0.271 4.231 3.960 -0.000 0.000 0.265 130 G C -2.220 172.673 174.900 -0.012 0.000 1.237 130 G CA -0.863 44.228 45.100 -0.014 0.000 0.946 130 G HN 0.626 nan 8.290 nan 0.000 0.522 131 P HA 0.374 nan 4.420 nan 0.000 0.278 131 P C -0.764 176.531 177.300 -0.007 0.000 1.238 131 P CA -0.192 62.903 63.100 -0.008 0.000 0.794 131 P CB 1.337 33.033 31.700 -0.007 0.000 0.955 132 L N 0.972 122.192 121.223 -0.006 0.000 2.362 132 L HA 0.568 4.908 4.340 -0.000 0.000 0.271 132 L C 0.457 177.325 176.870 -0.004 0.000 1.002 132 L CA -0.592 54.245 54.840 -0.004 0.000 0.818 132 L CB 2.288 44.345 42.059 -0.003 0.000 1.298 132 L HN 0.352 nan 8.230 nan 0.000 0.420 133 T N 0.592 115.144 114.554 -0.003 0.000 2.812 133 T HA 0.557 4.907 4.350 -0.000 0.000 0.282 133 T C -0.358 174.342 174.700 -0.002 0.000 0.990 133 T CA -0.377 61.721 62.100 -0.003 0.000 0.960 133 T CB 1.197 70.063 68.868 -0.002 0.000 0.948 133 T HN 0.758 nan 8.240 nan 0.000 0.438 134 T N 2.127 116.679 114.554 -0.003 0.000 2.925 134 T HA 0.882 5.232 4.350 -0.000 0.000 0.285 134 T C -0.044 174.656 174.700 -0.000 0.000 1.021 134 T CA -0.570 61.529 62.100 -0.002 0.000 1.042 134 T CB 1.562 70.427 68.868 -0.005 0.000 1.037 134 T HN 0.915 nan 8.240 nan 0.000 0.481 135 A N 0.000 122.822 122.820 0.003 0.000 2.254 135 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 135 A CA 0.000 52.040 52.037 0.005 0.000 0.836 135 A CB 0.000 19.003 19.000 0.006 0.000 0.831 135 A HN 0.000 nan 8.150 nan 0.000 0.486