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 1zse_1_B DATA FIRST_RESID 1 DATA SEQUENCE ASNFTQFVLV DNGGTGDVTV APSNFANGVA EWISSNSRSQ AYKVTCSVRQ DATA SEQUENCE SSAQNRKYTI KVEVPKVATQ TVGGVELPVA AWRSYLSMEL TIPIFATNSD DATA SEQUENCE CELIVKAMQG LLKDGNPIPS AIAANSGIY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.604 177.584 0.033 0.000 1.274 1 A CA 0.000 52.055 52.037 0.029 0.000 0.836 1 A CB 0.000 19.014 19.000 0.023 0.000 0.831 2 S N 0.458 116.186 115.700 0.046 0.000 3.523 2 S HA -0.036 4.434 4.470 -0.000 0.000 0.263 2 S C 0.013 174.665 174.600 0.086 0.000 0.591 2 S CA 0.309 58.542 58.200 0.056 0.000 0.969 2 S CB -1.589 61.631 63.200 0.033 0.000 0.795 2 S HN 0.984 nan 8.310 nan 0.000 0.829 3 N N 2.410 121.184 118.700 0.122 0.000 2.299 3 N HA 0.078 4.818 4.740 -0.000 0.000 0.187 3 N C 0.402 176.102 175.510 0.316 0.000 1.099 3 N CA -0.341 52.806 53.050 0.162 0.000 0.867 3 N CB 0.123 38.687 38.487 0.128 0.000 0.974 3 N HN 0.424 nan 8.380 nan 0.000 0.477 4 F N 4.126 124.121 119.950 0.075 0.000 2.678 4 F HA 0.178 4.705 4.527 -0.000 0.000 0.358 4 F C 0.351 176.213 175.800 0.104 0.000 1.256 4 F CA -0.723 57.321 58.000 0.072 0.000 1.278 4 F CB -1.137 37.725 39.000 -0.229 0.000 1.681 4 F HN 0.004 nan 8.300 nan 0.000 0.661 5 T N 1.121 115.908 114.554 0.389 0.000 2.907 5 T HA 0.496 4.846 4.350 -0.000 0.000 0.290 5 T C -0.440 174.558 174.700 0.497 0.000 1.066 5 T CA -1.053 61.184 62.100 0.230 0.000 1.012 5 T CB 1.758 70.726 68.868 0.168 0.000 1.184 5 T HN 0.488 nan 8.240 nan 0.000 0.522 6 Q N 0.741 120.728 119.800 0.310 0.000 2.417 6 Q HA 0.588 4.928 4.340 -0.000 0.000 0.241 6 Q C -0.880 175.336 176.000 0.361 0.000 1.008 6 Q CA -0.776 55.236 55.803 0.350 0.000 0.901 6 Q CB 0.366 29.182 28.738 0.130 0.000 1.259 6 Q HN 0.754 nan 8.270 nan 0.000 0.489 7 F N -2.543 117.412 119.950 0.008 0.000 2.711 7 F HA 0.597 5.124 4.527 -0.000 0.000 0.313 7 F C -1.594 174.154 175.800 -0.086 0.000 1.141 7 F CA -1.674 56.291 58.000 -0.059 0.000 0.941 7 F CB 0.638 39.568 39.000 -0.116 0.000 1.349 7 F HN 0.273 nan 8.300 nan 0.000 0.464 8 V N 3.045 122.955 119.914 -0.007 0.000 2.408 8 V HA 0.136 4.256 4.120 -0.000 0.000 0.267 8 V C 0.626 176.632 176.094 -0.146 0.000 1.047 8 V CA -0.080 62.142 62.300 -0.130 0.000 0.937 8 V CB 0.714 32.511 31.823 -0.042 0.000 0.999 8 V HN 0.881 nan 8.190 nan 0.000 0.472 9 L N 6.558 127.573 121.223 -0.347 0.000 2.145 9 L HA 0.245 4.585 4.340 -0.000 0.000 0.201 9 L C 0.753 177.532 176.870 -0.151 0.000 1.075 9 L CA 1.686 56.371 54.840 -0.259 0.000 0.773 9 L CB 0.486 42.311 42.059 -0.390 0.000 0.936 9 L HN 0.434 nan 8.230 nan 0.000 0.451 10 V N 1.134 120.914 119.914 -0.223 0.000 2.350 10 V HA 0.275 4.395 4.120 -0.000 0.000 0.285 10 V C -1.141 174.884 176.094 -0.114 0.000 1.014 10 V CA -0.785 61.425 62.300 -0.151 0.000 0.831 10 V CB 1.065 32.768 31.823 -0.202 0.000 1.000 10 V HN 0.213 nan 8.190 nan 0.000 0.433 11 D N 3.956 124.319 120.400 -0.062 0.000 2.317 11 D HA 0.281 4.921 4.640 -0.000 0.000 0.234 11 D C 0.402 176.683 176.300 -0.032 0.000 1.112 11 D CA -0.120 53.853 54.000 -0.045 0.000 0.840 11 D CB 0.819 41.603 40.800 -0.026 0.000 1.078 11 D HN 0.394 nan 8.370 nan 0.000 0.486 12 N N 3.071 121.751 118.700 -0.034 0.000 2.338 12 N HA 0.220 4.960 4.740 -0.000 0.000 0.251 12 N C 0.203 175.703 175.510 -0.017 0.000 1.199 12 N CA -0.013 53.025 53.050 -0.021 0.000 0.879 12 N CB 1.101 39.576 38.487 -0.021 0.000 1.159 12 N HN 0.682 nan 8.380 nan 0.000 0.514 13 G N 0.750 109.539 108.800 -0.018 0.000 2.367 13 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.295 13 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.295 13 G C 1.143 176.034 174.900 -0.015 0.000 1.019 13 G CA 0.796 45.887 45.100 -0.014 0.000 1.224 13 G HN 0.664 nan 8.290 nan 0.000 0.510 14 G N -0.199 108.590 108.800 -0.019 0.000 3.078 14 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.227 14 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.227 14 G C 1.332 176.220 174.900 -0.020 0.000 1.306 14 G CA 1.532 46.620 45.100 -0.019 0.000 0.841 14 G HN 2.497 nan 8.290 nan 0.000 0.530 15 T N 0.549 115.094 114.554 -0.016 0.000 2.775 15 T HA 0.547 4.897 4.350 -0.000 0.000 0.281 15 T C 1.377 176.067 174.700 -0.017 0.000 0.908 15 T CA 1.364 63.456 62.100 -0.014 0.000 1.123 15 T CB -0.174 68.689 68.868 -0.008 0.000 0.879 15 T HN 2.419 nan 8.240 nan 0.000 0.547 16 G N 4.049 112.837 108.800 -0.021 0.000 2.212 16 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.255 16 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.255 16 G C -0.327 174.547 174.900 -0.044 0.000 1.062 16 G CA -0.218 44.868 45.100 -0.024 0.000 0.815 16 G HN 0.771 nan 8.290 nan 0.000 0.497 17 D N -0.763 119.604 120.400 -0.056 0.000 2.339 17 D HA 0.464 5.104 4.640 -0.000 0.000 0.245 17 D C 0.600 176.820 176.300 -0.133 0.000 1.115 17 D CA -0.045 53.903 54.000 -0.086 0.000 0.917 17 D CB 1.722 42.477 40.800 -0.075 0.000 1.192 17 D HN 0.121 nan 8.370 nan 0.000 0.428 18 V N 2.022 121.809 119.914 -0.212 0.000 2.347 18 V HA 0.286 4.406 4.120 -0.000 0.000 0.280 18 V C 0.445 176.346 176.094 -0.322 0.000 1.021 18 V CA -0.389 61.713 62.300 -0.329 0.000 0.847 18 V CB 1.597 33.026 31.823 -0.657 0.000 0.990 18 V HN 0.468 nan 8.190 nan 0.000 0.444 19 T N 4.440 118.842 114.554 -0.254 0.000 2.859 19 T HA 0.606 4.956 4.350 -0.000 0.000 0.281 19 T C -0.641 173.901 174.700 -0.262 0.000 1.005 19 T CA -0.279 61.671 62.100 -0.249 0.000 1.025 19 T CB 1.897 70.676 68.868 -0.147 0.000 0.977 19 T HN 0.367 nan 8.240 nan 0.000 0.458 20 V N 2.196 121.891 119.914 -0.365 0.000 2.604 20 V HA 0.851 4.971 4.120 -0.000 0.000 0.305 20 V C -0.616 175.449 176.094 -0.048 0.000 1.043 20 V CA -0.476 61.676 62.300 -0.247 0.000 0.888 20 V CB 1.585 33.146 31.823 -0.438 0.000 0.995 20 V HN 1.090 nan 8.190 nan 0.000 0.429 21 A N 7.657 130.560 122.820 0.137 0.000 2.413 21 A HA 0.978 5.298 4.320 -0.000 0.000 0.307 21 A C -2.923 174.735 177.584 0.123 0.000 1.087 21 A CA -1.957 50.198 52.037 0.198 0.000 0.750 21 A CB 2.014 21.038 19.000 0.041 0.000 1.296 21 A HN 0.583 nan 8.150 nan 0.000 0.423 22 P HA -0.007 nan 4.420 nan 0.000 0.260 22 P C 0.496 177.633 177.300 -0.272 0.000 1.172 22 P CA 0.881 63.589 63.100 -0.653 0.000 0.760 22 P CB 0.804 31.626 31.700 -1.463 0.000 0.773 23 S N 0.904 116.546 115.700 -0.097 0.000 2.679 23 S HA 0.191 4.661 4.470 -0.000 0.000 0.258 23 S C 0.386 175.023 174.600 0.061 0.000 1.068 23 S CA -0.244 57.956 58.200 0.001 0.000 1.115 23 S CB 0.158 63.390 63.200 0.054 0.000 1.078 23 S HN 0.471 nan 8.310 nan 0.000 0.603 24 N N -0.447 118.339 118.700 0.143 0.000 2.815 24 N HA 0.415 5.155 4.740 -0.000 0.000 0.253 24 N C -2.191 173.513 175.510 0.324 0.000 1.202 24 N CA -0.491 52.668 53.050 0.181 0.000 0.925 24 N CB 1.483 40.041 38.487 0.117 0.000 1.622 24 N HN 0.088 nan 8.380 nan 0.000 0.497 25 F N 1.247 121.232 119.950 0.058 0.000 2.856 25 F HA 0.540 5.067 4.527 0.000 0.000 0.333 25 F C 0.052 175.840 175.800 -0.020 0.000 1.200 25 F CA -0.334 57.666 58.000 -0.000 0.000 1.128 25 F CB 0.187 39.233 39.000 0.076 0.000 1.172 25 F HN 0.557 nan 8.300 nan 0.000 0.511 26 A N 1.073 123.883 122.820 -0.017 0.000 2.492 26 A HA 0.252 4.572 4.320 -0.000 0.000 0.254 26 A C 1.036 178.512 177.584 -0.180 0.000 1.091 26 A CA 0.472 52.465 52.037 -0.074 0.000 0.768 26 A CB -0.193 18.794 19.000 -0.021 0.000 1.028 26 A HN 0.534 nan 8.150 nan 0.000 0.498 27 N N 0.954 119.536 118.700 -0.197 0.000 2.741 27 N HA -0.224 4.516 4.740 -0.000 0.000 0.250 27 N C 0.938 176.249 175.510 -0.332 0.000 1.115 27 N CA 1.845 54.770 53.050 -0.209 0.000 0.724 27 N CB -1.274 37.133 38.487 -0.134 0.000 1.090 27 N HN 2.059 nan 8.380 nan 0.000 0.558 28 G N -1.621 106.810 108.800 -0.616 0.000 2.168 28 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.263 28 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.263 28 G C 0.083 174.543 174.900 -0.734 0.000 0.977 28 G CA 0.497 45.062 45.100 -0.892 0.000 0.659 28 G HN 0.452 nan 8.290 nan 0.000 0.533 29 V N 1.400 121.010 119.914 -0.506 0.000 2.334 29 V HA 0.673 4.793 4.120 -0.000 0.000 0.267 29 V C 0.965 176.936 176.094 -0.205 0.000 1.040 29 V CA -0.421 61.728 62.300 -0.253 0.000 0.866 29 V CB 0.860 32.612 31.823 -0.119 0.000 1.019 29 V HN 0.986 nan 8.190 nan 0.000 0.468 30 A N 4.696 127.396 122.820 -0.201 0.000 2.477 30 A HA 0.464 4.784 4.320 -0.000 0.000 0.246 30 A C 0.212 177.652 177.584 -0.240 0.000 1.078 30 A CA -0.021 51.729 52.037 -0.479 0.000 0.770 30 A CB 0.246 18.622 19.000 -1.039 0.000 1.011 30 A HN 0.859 nan 8.150 nan 0.000 0.494 31 E N 2.635 122.764 120.200 -0.119 0.000 2.256 31 E HA 0.408 4.758 4.350 -0.000 0.000 0.268 31 E C -1.611 175.082 176.600 0.156 0.000 0.877 31 E CA -0.520 55.965 56.400 0.140 0.000 0.757 31 E CB 1.137 30.932 29.700 0.158 0.000 1.183 31 E HN 0.764 nan 8.360 nan 0.000 0.418 32 W N 4.599 126.083 121.300 0.306 0.000 2.702 32 W HA 0.513 5.173 4.660 -0.000 0.000 0.331 32 W C -0.527 176.067 176.519 0.124 0.000 1.049 32 W CA -0.718 56.762 57.345 0.224 0.000 1.230 32 W CB 1.755 31.359 29.460 0.239 0.000 1.408 32 W HN 0.412 nan 8.180 nan 0.000 0.492 33 I N 1.660 122.397 120.570 0.278 0.000 2.785 33 I HA 0.300 4.470 4.170 -0.000 0.000 0.302 33 I C 0.306 176.496 176.117 0.121 0.000 1.069 33 I CA -0.531 60.877 61.300 0.179 0.000 1.045 33 I CB 2.162 40.239 38.000 0.127 0.000 1.236 33 I HN 0.310 nan 8.210 nan 0.000 0.429 34 S N 2.511 118.280 115.700 0.115 0.000 2.693 34 S HA 0.394 4.864 4.470 -0.000 0.000 0.276 34 S C 0.151 174.787 174.600 0.060 0.000 1.192 34 S CA -0.522 57.718 58.200 0.067 0.000 0.994 34 S CB 1.260 64.537 63.200 0.128 0.000 1.012 34 S HN 0.580 nan 8.310 nan 0.000 0.550 35 S N 2.110 117.828 115.700 0.030 0.000 3.900 35 S HA 0.285 4.755 4.470 -0.000 0.000 0.248 35 S C -0.398 174.221 174.600 0.032 0.000 1.310 35 S CA -0.519 57.695 58.200 0.024 0.000 0.915 35 S CB -1.981 61.222 63.200 0.004 0.000 1.588 35 S HN 0.665 nan 8.310 nan 0.000 0.472 36 N N 0.361 119.085 118.700 0.040 0.000 3.316 36 N HA 0.271 5.011 4.740 -0.000 0.000 0.300 36 N C -1.088 174.434 175.510 0.019 0.000 1.567 36 N CA -0.680 52.389 53.050 0.031 0.000 0.821 36 N CB 1.437 39.952 38.487 0.047 0.000 1.748 36 N HN 0.499 nan 8.380 nan 0.000 0.603 37 S N -0.040 115.661 115.700 0.003 0.000 2.585 37 S HA 0.224 4.694 4.470 -0.000 0.000 0.273 37 S C 1.124 175.727 174.600 0.005 0.000 1.339 37 S CA -0.405 57.792 58.200 -0.004 0.000 1.028 37 S CB 1.477 64.662 63.200 -0.025 0.000 0.906 37 S HN 0.436 nan 8.310 nan 0.000 0.528 38 R N 1.006 121.514 120.500 0.012 0.000 2.193 38 R HA -0.093 4.247 4.340 -0.000 0.000 0.229 38 R C 2.333 178.643 176.300 0.017 0.000 1.110 38 R CA 1.506 57.622 56.100 0.025 0.000 0.988 38 R CB -0.732 29.587 30.300 0.032 0.000 0.871 38 R HN 0.936 nan 8.270 nan 0.000 0.458 39 S N -0.607 115.091 115.700 -0.003 0.000 2.489 39 S HA -0.055 4.415 4.470 -0.000 0.000 0.228 39 S C 1.422 175.997 174.600 -0.040 0.000 0.995 39 S CA 0.456 58.647 58.200 -0.015 0.000 0.934 39 S CB 0.247 63.425 63.200 -0.036 0.000 0.771 39 S HN 0.343 nan 8.310 nan 0.000 0.522 40 Q N 0.332 120.104 119.800 -0.047 0.000 2.189 40 Q HA 0.498 4.838 4.340 -0.000 0.000 0.223 40 Q C 0.401 176.367 176.000 -0.056 0.000 0.828 40 Q CA -0.048 55.714 55.803 -0.068 0.000 0.967 40 Q CB 1.009 29.701 28.738 -0.075 0.000 1.139 40 Q HN 0.640 nan 8.270 nan 0.000 0.497 41 A N 0.383 123.195 122.820 -0.014 0.000 2.346 41 A HA 0.328 4.648 4.320 -0.000 0.000 0.252 41 A C -0.971 176.622 177.584 0.016 0.000 1.089 41 A CA -0.101 51.965 52.037 0.048 0.000 0.797 41 A CB 0.181 19.227 19.000 0.076 0.000 1.047 41 A HN 0.205 nan 8.150 nan 0.000 0.494 42 Y N 0.378 120.679 120.300 0.002 0.000 2.327 42 Y HA 0.463 5.013 4.550 -0.000 0.000 0.336 42 Y C 0.584 176.504 175.900 0.034 0.000 1.035 42 Y CA 0.466 58.565 58.100 -0.002 0.000 1.165 42 Y CB 1.288 39.731 38.460 -0.028 0.000 1.181 42 Y HN 0.671 nan 8.280 nan 0.000 0.494 43 K N 2.484 122.991 120.400 0.179 0.000 2.378 43 K HA 0.802 5.122 4.320 -0.000 0.000 0.252 43 K C -1.990 174.745 176.600 0.225 0.000 0.931 43 K CA -0.669 55.736 56.287 0.197 0.000 0.794 43 K CB 1.480 34.075 32.500 0.159 0.000 1.181 43 K HN 0.479 nan 8.250 nan 0.000 0.425 44 V N 2.661 122.767 119.914 0.319 0.000 2.638 44 V HA 0.497 4.617 4.120 -0.000 0.000 0.306 44 V C -0.712 175.698 176.094 0.526 0.000 1.052 44 V CA -0.663 61.855 62.300 0.364 0.000 0.885 44 V CB 1.940 33.956 31.823 0.322 0.000 0.999 44 V HN 1.024 nan 8.190 nan 0.000 0.424 45 T N 0.596 115.394 114.554 0.407 0.000 2.903 45 T HA 0.757 5.107 4.350 -0.000 0.000 0.299 45 T C -0.995 173.909 174.700 0.340 0.000 1.093 45 T CA -0.730 61.599 62.100 0.383 0.000 1.002 45 T CB 1.756 70.760 68.868 0.225 0.000 1.127 45 T HN 0.907 nan 8.240 nan 0.000 0.488 46 C N 2.492 121.983 119.300 0.318 0.000 2.985 46 C HA 0.930 5.390 4.460 -0.000 0.000 0.332 46 C C -1.045 174.040 174.990 0.158 0.000 1.164 46 C CA 0.236 59.412 59.018 0.263 0.000 1.347 46 C CB 0.731 28.691 27.740 0.365 0.000 1.764 46 C HN 1.548 nan 8.230 nan 0.000 0.489 47 S N 3.254 119.039 115.700 0.141 0.000 2.565 47 S HA 0.855 5.325 4.470 -0.000 0.000 0.269 47 S C -1.439 173.173 174.600 0.021 0.000 1.153 47 S CA -0.627 57.603 58.200 0.050 0.000 0.835 47 S CB 1.075 64.265 63.200 -0.018 0.000 1.122 47 S HN 1.450 nan 8.310 nan 0.000 0.462 48 V N 0.369 120.223 119.914 -0.101 0.000 2.876 48 V HA 0.965 5.085 4.120 -0.000 0.000 0.312 48 V C -0.382 175.584 176.094 -0.213 0.000 1.085 48 V CA -0.986 61.133 62.300 -0.301 0.000 0.945 48 V CB 1.501 32.986 31.823 -0.564 0.000 1.017 48 V HN 1.341 nan 8.190 nan 0.000 0.428 49 R N 1.465 121.836 120.500 -0.216 0.000 2.692 49 R HA 0.526 4.866 4.340 -0.000 0.000 0.269 49 R C -1.330 174.883 176.300 -0.145 0.000 1.030 49 R CA -0.847 55.163 56.100 -0.149 0.000 0.882 49 R CB 1.925 32.162 30.300 -0.104 0.000 1.250 49 R HN 0.639 nan 8.270 nan 0.000 0.465 50 Q N 1.495 121.226 119.800 -0.114 0.000 2.389 50 Q HA 0.123 4.463 4.340 -0.000 0.000 0.244 50 Q C 0.288 176.241 176.000 -0.078 0.000 1.056 50 Q CA 0.011 55.753 55.803 -0.102 0.000 0.908 50 Q CB 1.042 29.725 28.738 -0.091 0.000 1.273 50 Q HN 0.837 nan 8.270 nan 0.000 0.471 51 S N 1.509 117.166 115.700 -0.072 0.000 2.423 51 S HA -0.069 4.401 4.470 -0.000 0.000 0.231 51 S C 0.770 175.346 174.600 -0.039 0.000 1.014 51 S CA 0.731 58.901 58.200 -0.050 0.000 0.965 51 S CB -0.004 63.172 63.200 -0.039 0.000 0.785 51 S HN 0.600 nan 8.310 nan 0.000 0.495 52 S N -1.101 114.573 115.700 -0.044 0.000 2.672 52 S HA 0.775 5.245 4.470 -0.000 0.000 0.271 52 S C 0.699 175.272 174.600 -0.045 0.000 1.171 52 S CA -0.417 57.763 58.200 -0.035 0.000 0.817 52 S CB 0.806 63.993 63.200 -0.021 0.000 1.150 52 S HN 0.466 nan 8.310 nan 0.000 0.478 53 A N 0.195 122.994 122.820 -0.034 0.000 1.978 53 A HA -0.054 4.266 4.320 -0.000 0.000 0.220 53 A C 2.044 179.589 177.584 -0.065 0.000 1.170 53 A CA 2.197 54.209 52.037 -0.041 0.000 0.636 53 A CB -1.000 17.988 19.000 -0.019 0.000 0.810 53 A HN 0.750 nan 8.150 nan 0.000 0.448 54 Q N -0.563 119.207 119.800 -0.049 0.000 2.373 54 Q HA 0.129 4.469 4.340 -0.000 0.000 0.210 54 Q C -0.355 175.581 176.000 -0.107 0.000 0.913 54 Q CA 0.458 56.221 55.803 -0.067 0.000 0.911 54 Q CB 0.364 29.118 28.738 0.027 0.000 1.040 54 Q HN 0.653 nan 8.270 nan 0.000 0.521 55 N N -0.116 118.540 118.700 -0.073 0.000 2.265 55 N HA 0.376 5.116 4.740 -0.000 0.000 0.300 55 N C -1.062 174.398 175.510 -0.083 0.000 1.148 55 N CA -0.515 52.494 53.050 -0.068 0.000 0.772 55 N CB 1.610 40.082 38.487 -0.026 0.000 1.434 55 N HN -0.032 nan 8.380 nan 0.000 0.481 56 R N 0.554 121.001 120.500 -0.089 0.000 2.668 56 R HA 0.439 4.779 4.340 -0.000 0.000 0.279 56 R C -0.416 175.816 176.300 -0.113 0.000 0.976 56 R CA -0.634 55.389 56.100 -0.129 0.000 0.978 56 R CB 1.895 32.097 30.300 -0.162 0.000 1.133 56 R HN 0.453 nan 8.270 nan 0.000 0.484 57 K N 2.434 122.735 120.400 -0.164 0.000 2.507 57 K HA 0.238 4.558 4.320 -0.000 0.000 0.251 57 K C -1.663 174.848 176.600 -0.148 0.000 0.943 57 K CA -0.528 55.702 56.287 -0.094 0.000 0.794 57 K CB 1.206 33.682 32.500 -0.039 0.000 1.188 57 K HN 0.469 nan 8.250 nan 0.000 0.428 58 Y N 1.360 121.661 120.300 0.003 0.000 2.313 58 Y HA 0.228 4.778 4.550 -0.000 0.000 0.332 58 Y C 0.281 176.192 175.900 0.017 0.000 1.071 58 Y CA 0.012 58.119 58.100 0.010 0.000 1.169 58 Y CB 2.100 40.568 38.460 0.013 0.000 1.192 58 Y HN 0.372 nan 8.280 nan 0.000 0.487 59 T N 5.820 120.478 114.554 0.173 0.000 2.809 59 T HA 0.545 4.895 4.350 -0.000 0.000 0.296 59 T C -0.519 174.265 174.700 0.141 0.000 1.015 59 T CA -0.495 61.678 62.100 0.121 0.000 0.954 59 T CB 0.066 68.977 68.868 0.071 0.000 0.950 59 T HN 0.362 nan 8.240 nan 0.000 0.450 60 I N 3.490 124.137 120.570 0.128 0.000 2.406 60 I HA 0.466 4.636 4.170 -0.000 0.000 0.290 60 I C -0.006 176.184 176.117 0.121 0.000 0.999 60 I CA -0.808 60.569 61.300 0.129 0.000 1.124 60 I CB 1.733 39.789 38.000 0.094 0.000 1.289 60 I HN 0.256 nan 8.210 nan 0.000 0.441 61 K N 5.181 125.669 120.400 0.145 0.000 2.324 61 K HA 0.795 5.115 4.320 -0.000 0.000 0.253 61 K C -1.362 175.335 176.600 0.162 0.000 0.932 61 K CA -0.742 55.633 56.287 0.147 0.000 0.799 61 K CB 3.022 35.611 32.500 0.149 0.000 1.154 61 K HN 0.254 nan 8.250 nan 0.000 0.425 62 V N 2.073 122.074 119.914 0.145 0.000 2.789 62 V HA 0.342 4.462 4.120 -0.000 0.000 0.311 62 V C -0.895 175.256 176.094 0.094 0.000 1.073 62 V CA -0.864 61.514 62.300 0.130 0.000 0.921 62 V CB 2.101 33.989 31.823 0.108 0.000 1.009 62 V HN 0.747 nan 8.190 nan 0.000 0.426 63 E N 2.241 122.472 120.200 0.052 0.000 2.224 63 E HA 0.648 4.998 4.350 -0.000 0.000 0.265 63 E C -1.642 174.866 176.600 -0.153 0.000 0.878 63 E CA -0.495 55.844 56.400 -0.102 0.000 0.759 63 E CB 2.581 32.240 29.700 -0.068 0.000 1.164 63 E HN 0.433 nan 8.360 nan 0.000 0.414 64 V N 4.950 124.711 119.914 -0.255 0.000 2.487 64 V HA 0.379 4.499 4.120 -0.000 0.000 0.298 64 V C -2.173 173.697 176.094 -0.375 0.000 1.028 64 V CA -1.927 60.172 62.300 -0.335 0.000 0.860 64 V CB 1.650 33.378 31.823 -0.159 0.000 0.991 64 V HN 0.583 nan 8.190 nan 0.000 0.427 65 P HA 0.172 nan 4.420 nan 0.000 0.275 65 P C -0.805 176.422 177.300 -0.122 0.000 1.227 65 P CA -0.542 62.397 63.100 -0.269 0.000 0.781 65 P CB 1.144 32.659 31.700 -0.308 0.000 0.906 66 K N 2.619 123.044 120.400 0.043 0.000 2.349 66 K HA 0.150 4.470 4.320 -0.000 0.000 0.288 66 K C 0.417 177.133 176.600 0.194 0.000 1.058 66 K CA -0.223 56.110 56.287 0.078 0.000 0.953 66 K CB 0.529 33.045 32.500 0.026 0.000 0.997 66 K HN 0.180 nan 8.250 nan 0.000 0.477 67 V N 3.357 123.339 119.914 0.113 0.000 3.085 67 V HA 0.053 4.173 4.120 -0.000 0.000 0.245 67 V C 0.656 176.846 176.094 0.160 0.000 1.114 67 V CA 0.562 62.943 62.300 0.135 0.000 1.108 67 V CB 0.106 31.983 31.823 0.088 0.000 0.798 67 V HN 0.866 nan 8.190 nan 0.000 0.471 68 A N 1.300 124.186 122.820 0.111 0.000 2.545 68 A HA 0.347 4.667 4.320 -0.000 0.000 0.253 68 A C 1.326 179.007 177.584 0.161 0.000 1.074 68 A CA 0.943 53.034 52.037 0.091 0.000 0.760 68 A CB -0.760 18.257 19.000 0.029 0.000 1.005 68 A HN 1.463 nan 8.150 nan 0.000 0.506 69 T N -0.796 113.855 114.554 0.162 0.000 5.383 69 T HA -0.283 4.067 4.350 -0.000 0.000 0.279 69 T C 0.226 175.115 174.700 0.315 0.000 1.930 69 T CA 1.466 63.692 62.100 0.210 0.000 3.248 69 T CB -2.462 66.526 68.868 0.199 0.000 1.367 69 T HN 1.484 nan 8.240 nan 0.000 1.030 70 Q N 0.613 120.576 119.800 0.271 0.000 2.392 70 Q HA 0.399 4.739 4.340 -0.000 0.000 0.262 70 Q C -0.777 175.195 176.000 -0.048 0.000 1.003 70 Q CA 0.431 56.278 55.803 0.075 0.000 0.888 70 Q CB 0.621 29.408 28.738 0.083 0.000 1.260 70 Q HN 0.497 nan 8.270 nan 0.000 0.435 71 T N 3.685 118.129 114.554 -0.184 0.000 2.893 71 T HA 0.268 4.618 4.350 -0.000 0.000 0.324 71 T C -0.711 173.912 174.700 -0.129 0.000 1.082 71 T CA -0.560 61.466 62.100 -0.122 0.000 0.983 71 T CB 0.832 69.620 68.868 -0.132 0.000 1.005 71 T HN 0.470 nan 8.240 nan 0.000 0.475 72 V N 3.246 123.115 119.914 -0.075 0.000 2.509 72 V HA 0.280 4.400 4.120 -0.000 0.000 0.297 72 V C 1.666 177.719 176.094 -0.067 0.000 1.014 72 V CA 1.124 63.386 62.300 -0.063 0.000 1.127 72 V CB -0.142 31.663 31.823 -0.030 0.000 0.925 72 V HN 1.215 nan 8.190 nan 0.000 0.480 73 G N 3.436 112.191 108.800 -0.075 0.000 2.184 73 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.264 73 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.264 73 G C 0.555 175.405 174.900 -0.083 0.000 0.975 73 G CA 0.079 45.139 45.100 -0.066 0.000 0.642 73 G HN 1.379 nan 8.290 nan 0.000 0.536 74 G N -1.217 107.512 108.800 -0.119 0.000 2.562 74 G HA2 0.581 4.541 3.960 -0.000 0.000 0.275 74 G HA3 0.581 4.541 3.960 -0.000 0.000 0.275 74 G C -0.045 174.760 174.900 -0.157 0.000 1.196 74 G CA 0.075 45.097 45.100 -0.130 0.000 0.908 74 G HN 0.897 nan 8.290 nan 0.000 0.524 75 V N 1.149 120.981 119.914 -0.136 0.000 2.334 75 V HA 0.242 4.362 4.120 -0.000 0.000 0.267 75 V C -0.199 175.786 176.094 -0.182 0.000 1.040 75 V CA -0.247 61.975 62.300 -0.130 0.000 0.866 75 V CB 0.618 32.396 31.823 -0.075 0.000 1.019 75 V HN 0.718 nan 8.190 nan 0.000 0.468 76 E N 5.694 125.723 120.200 -0.284 0.000 2.114 76 E HA 0.532 4.882 4.350 -0.000 0.000 0.266 76 E C -1.230 175.267 176.600 -0.170 0.000 0.896 76 E CA -0.703 55.448 56.400 -0.416 0.000 0.750 76 E CB 1.706 30.700 29.700 -1.175 0.000 1.121 76 E HN 0.303 nan 8.360 nan 0.000 0.413 77 L N 3.770 125.010 121.223 0.028 0.000 2.333 77 L HA 0.548 4.888 4.340 -0.000 0.000 0.269 77 L C -1.983 175.030 176.870 0.239 0.000 1.010 77 L CA -2.461 52.458 54.840 0.131 0.000 0.818 77 L CB 0.616 42.718 42.059 0.072 0.000 1.306 77 L HN 0.461 nan 8.230 nan 0.000 0.430 78 P HA 0.225 nan 4.420 nan 0.000 0.282 78 P C 0.908 178.357 177.300 0.248 0.000 1.249 78 P CA -0.480 62.722 63.100 0.171 0.000 0.806 78 P CB 1.619 33.387 31.700 0.114 0.000 0.984 79 V N 2.305 122.331 119.914 0.186 0.000 2.370 79 V HA -0.309 3.811 4.120 -0.000 0.000 0.252 79 V C 2.580 178.818 176.094 0.240 0.000 1.068 79 V CA 2.686 65.110 62.300 0.207 0.000 1.061 79 V CB -1.556 30.357 31.823 0.150 0.000 0.656 79 V HN 0.775 nan 8.190 nan 0.000 0.455 80 A N -0.373 122.560 122.820 0.187 0.000 2.067 80 A HA 0.030 4.349 4.320 -0.000 0.000 0.219 80 A C 2.300 179.952 177.584 0.113 0.000 1.158 80 A CA 1.671 53.812 52.037 0.173 0.000 0.661 80 A CB -0.476 18.591 19.000 0.111 0.000 0.801 80 A HN 0.596 nan 8.150 nan 0.000 0.452 81 A N -2.214 120.653 122.820 0.077 0.000 2.123 81 A HA 0.085 4.405 4.320 -0.000 0.000 0.214 81 A C 1.384 178.783 177.584 -0.308 0.000 1.152 81 A CA 0.620 52.579 52.037 -0.130 0.000 0.728 81 A CB -0.521 18.359 19.000 -0.200 0.000 0.814 81 A HN 0.705 nan 8.150 nan 0.000 0.464 82 W N 0.045 121.342 121.300 -0.005 0.000 2.991 82 W HA 0.390 5.050 4.660 -0.000 0.000 0.391 82 W C 0.310 176.775 176.519 -0.090 0.000 1.054 82 W CA -0.316 57.005 57.345 -0.040 0.000 1.856 82 W CB 0.521 29.960 29.460 -0.035 0.000 1.132 82 W HN -0.006 nan 8.180 nan 0.000 0.601 83 R N -0.251 120.281 120.500 0.054 0.000 2.651 83 R HA 0.531 4.871 4.340 -0.000 0.000 0.278 83 R C -0.672 175.462 176.300 -0.277 0.000 1.010 83 R CA -0.683 55.320 56.100 -0.163 0.000 0.896 83 R CB 2.165 32.309 30.300 -0.261 0.000 1.211 83 R HN -0.298 nan 8.270 nan 0.000 0.456 84 S N 1.397 116.864 115.700 -0.388 0.000 2.501 84 S HA 0.556 5.026 4.470 -0.000 0.000 0.301 84 S C -1.327 172.988 174.600 -0.475 0.000 1.096 84 S CA -0.532 57.510 58.200 -0.263 0.000 1.063 84 S CB 0.790 63.914 63.200 -0.127 0.000 1.042 84 S HN 0.346 nan 8.310 nan 0.000 0.494 85 Y N 1.474 121.784 120.300 0.018 0.000 2.376 85 Y HA 0.618 5.168 4.550 0.000 0.000 0.340 85 Y C -0.497 175.422 175.900 0.032 0.000 0.965 85 Y CA -0.985 57.132 58.100 0.028 0.000 1.078 85 Y CB 1.332 39.809 38.460 0.028 0.000 1.193 85 Y HN 0.446 nan 8.280 nan 0.000 0.452 86 L N 2.998 124.323 121.223 0.170 0.000 2.325 86 L HA 0.648 4.988 4.340 -0.000 0.000 0.281 86 L C -0.594 176.351 176.870 0.125 0.000 1.004 86 L CA -0.217 54.695 54.840 0.120 0.000 0.823 86 L CB 1.663 43.773 42.059 0.085 0.000 1.236 86 L HN 0.517 nan 8.230 nan 0.000 0.415 87 S N 6.569 122.331 115.700 0.103 0.000 2.594 87 S HA 0.648 5.118 4.470 -0.000 0.000 0.322 87 S C -0.587 174.055 174.600 0.070 0.000 1.085 87 S CA -0.614 57.639 58.200 0.088 0.000 1.116 87 S CB 0.282 63.525 63.200 0.073 0.000 0.979 87 S HN 0.703 nan 8.310 nan 0.000 0.465 88 M N 3.793 123.436 119.600 0.072 0.000 2.205 88 M HA 0.423 4.903 4.480 -0.000 0.000 0.344 88 M C -0.689 175.653 176.300 0.069 0.000 1.085 88 M CA -0.420 54.917 55.300 0.062 0.000 1.001 88 M CB 1.693 34.326 32.600 0.056 0.000 1.626 88 M HN 0.584 nan 8.290 nan 0.000 0.442 89 E N 2.995 123.232 120.200 0.062 0.000 2.220 89 E HA 0.439 4.789 4.350 -0.000 0.000 0.256 89 E C -1.850 174.793 176.600 0.072 0.000 0.881 89 E CA -0.563 55.877 56.400 0.068 0.000 0.766 89 E CB 1.527 31.257 29.700 0.050 0.000 1.187 89 E HN 0.418 nan 8.360 nan 0.000 0.419 90 L N 3.787 125.074 121.223 0.108 0.000 2.305 90 L HA 0.532 4.872 4.340 -0.000 0.000 0.284 90 L C -1.000 175.948 176.870 0.130 0.000 1.013 90 L CA -0.047 54.862 54.840 0.115 0.000 0.819 90 L CB 1.724 43.860 42.059 0.127 0.000 1.227 90 L HN 0.418 nan 8.230 nan 0.000 0.417 91 T N 6.686 121.291 114.554 0.086 0.000 2.758 91 T HA 0.635 4.985 4.350 -0.000 0.000 0.285 91 T C -0.203 174.538 174.700 0.068 0.000 0.981 91 T CA -0.050 62.087 62.100 0.063 0.000 0.965 91 T CB 0.572 69.464 68.868 0.040 0.000 0.927 91 T HN 0.409 nan 8.240 nan 0.000 0.448 92 I N 5.055 125.663 120.570 0.062 0.000 2.447 92 I HA 0.338 4.508 4.170 -0.000 0.000 0.287 92 I C -2.499 173.630 176.117 0.019 0.000 1.023 92 I CA -2.797 58.539 61.300 0.061 0.000 1.083 92 I CB 2.442 40.503 38.000 0.101 0.000 1.245 92 I HN 0.300 nan 8.210 nan 0.000 0.434 93 P HA 0.082 nan 4.420 nan 0.000 0.268 93 P C 1.159 178.390 177.300 -0.116 0.000 1.205 93 P CA -0.162 62.941 63.100 0.004 0.000 0.771 93 P CB 0.509 32.305 31.700 0.159 0.000 0.858 94 I N -1.943 118.419 120.570 -0.345 0.000 3.010 94 I HA -0.169 4.001 4.170 -0.000 0.000 0.271 94 I C 0.551 176.391 176.117 -0.462 0.000 1.293 94 I CA 1.480 62.527 61.300 -0.422 0.000 1.452 94 I CB -0.784 36.913 38.000 -0.505 0.000 1.082 94 I HN 0.117 nan 8.210 nan 0.000 0.484 95 F N 2.283 122.239 119.950 0.010 0.000 2.743 95 F HA 0.404 4.931 4.527 -0.000 0.000 0.297 95 F C 1.900 177.708 175.800 0.014 0.000 1.131 95 F CA -0.177 57.829 58.000 0.010 0.000 1.426 95 F CB -0.629 38.376 39.000 0.008 0.000 1.116 95 F HN 0.017 nan 8.300 nan 0.000 0.583 96 A N 1.116 124.012 122.820 0.126 0.000 2.520 96 A HA 0.382 4.702 4.320 -0.000 0.000 0.245 96 A C 0.814 178.439 177.584 0.068 0.000 1.072 96 A CA 0.137 52.231 52.037 0.095 0.000 0.761 96 A CB -0.397 18.647 19.000 0.074 0.000 1.004 96 A HN 0.314 nan 8.150 nan 0.000 0.499 97 T N 0.562 115.155 114.554 0.065 0.000 2.849 97 T HA 0.247 4.597 4.350 -0.000 0.000 0.276 97 T C 0.999 175.723 174.700 0.040 0.000 0.971 97 T CA -0.356 61.773 62.100 0.049 0.000 0.949 97 T CB 0.425 69.320 68.868 0.045 0.000 1.093 97 T HN 0.480 nan 8.240 nan 0.000 0.545 98 N N 0.385 119.104 118.700 0.032 0.000 2.166 98 N HA -0.062 4.678 4.740 -0.000 0.000 0.186 98 N C 2.129 177.651 175.510 0.021 0.000 1.019 98 N CA 1.232 54.298 53.050 0.027 0.000 0.856 98 N CB -0.779 37.721 38.487 0.022 0.000 0.993 98 N HN 0.585 nan 8.380 nan 0.000 0.426 99 S N 0.738 116.450 115.700 0.021 0.000 2.355 99 S HA -0.091 4.379 4.470 -0.000 0.000 0.222 99 S C 1.217 175.828 174.600 0.018 0.000 1.031 99 S CA 0.974 59.184 58.200 0.016 0.000 0.993 99 S CB -0.251 62.959 63.200 0.016 0.000 0.859 99 S HN 0.328 nan 8.310 nan 0.000 0.453 100 D N 1.004 121.421 120.400 0.027 0.000 2.123 100 D HA -0.096 4.544 4.640 -0.000 0.000 0.196 100 D C 2.042 178.358 176.300 0.026 0.000 0.992 100 D CA 0.946 54.965 54.000 0.032 0.000 0.833 100 D CB -0.578 40.250 40.800 0.048 0.000 0.954 100 D HN 0.359 nan 8.370 nan 0.000 0.455 101 C N 0.785 120.102 119.300 0.028 0.000 2.435 101 C HA -0.061 4.399 4.460 -0.000 0.000 0.279 101 C C 2.559 177.547 174.990 -0.003 0.000 1.321 101 C CA 0.274 59.303 59.018 0.019 0.000 1.752 101 C CB -0.770 26.988 27.740 0.030 0.000 1.959 101 C HN 0.404 nan 8.230 nan 0.000 0.500 102 E N 0.425 120.623 120.200 -0.003 0.000 2.106 102 E HA -0.214 4.136 4.350 -0.000 0.000 0.192 102 E C 1.996 178.589 176.600 -0.013 0.000 0.984 102 E CA 0.912 57.304 56.400 -0.013 0.000 0.806 102 E CB -0.236 29.459 29.700 -0.008 0.000 0.750 102 E HN 0.532 nan 8.360 nan 0.000 0.458 103 L N 1.146 122.367 121.223 -0.004 0.000 2.012 103 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 103 L C 2.110 178.977 176.870 -0.006 0.000 1.073 103 L CA 1.554 56.393 54.840 -0.003 0.000 0.748 103 L CB -0.223 41.839 42.059 0.005 0.000 0.891 103 L HN 0.115 nan 8.230 nan 0.000 0.431 104 I N -1.552 119.016 120.570 -0.003 0.000 2.194 104 I HA -0.329 3.841 4.170 -0.000 0.000 0.246 104 I C 2.333 178.437 176.117 -0.023 0.000 1.093 104 I CA 1.354 62.651 61.300 -0.006 0.000 1.355 104 I CB -0.413 37.589 38.000 0.003 0.000 1.046 104 I HN 0.122 nan 8.210 nan 0.000 0.413 105 V N 0.764 120.656 119.914 -0.036 0.000 2.295 105 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 105 V C 2.426 178.496 176.094 -0.040 0.000 1.049 105 V CA 1.830 64.098 62.300 -0.054 0.000 1.024 105 V CB -0.637 31.146 31.823 -0.067 0.000 0.648 105 V HN 0.383 nan 8.190 nan 0.000 0.447 106 K N 0.155 120.537 120.400 -0.029 0.000 2.063 106 K HA -0.175 4.145 4.320 -0.000 0.000 0.208 106 K C 2.289 178.877 176.600 -0.019 0.000 1.048 106 K CA 1.524 57.798 56.287 -0.023 0.000 0.928 106 K CB -0.430 32.060 32.500 -0.017 0.000 0.713 106 K HN 0.487 nan 8.250 nan 0.000 0.442 107 A N 1.193 124.004 122.820 -0.015 0.000 1.902 107 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 107 A C 2.115 179.691 177.584 -0.014 0.000 1.181 107 A CA 1.488 53.518 52.037 -0.011 0.000 0.623 107 A CB -0.420 18.576 19.000 -0.006 0.000 0.818 107 A HN 0.198 nan 8.150 nan 0.000 0.443 108 M N -0.847 118.741 119.600 -0.020 0.000 2.132 108 M HA -0.219 4.261 4.480 -0.000 0.000 0.263 108 M C 2.448 178.735 176.300 -0.021 0.000 1.065 108 M CA 1.643 56.931 55.300 -0.021 0.000 1.122 108 M CB -0.385 32.195 32.600 -0.033 0.000 1.365 108 M HN 0.521 nan 8.290 nan 0.000 0.411 109 Q N -0.446 119.339 119.800 -0.026 0.000 2.079 109 Q HA -0.096 4.244 4.340 -0.000 0.000 0.200 109 Q C 2.203 178.193 176.000 -0.016 0.000 0.974 109 Q CA 1.445 57.234 55.803 -0.023 0.000 0.840 109 Q CB -0.492 28.230 28.738 -0.027 0.000 0.898 109 Q HN 0.663 nan 8.270 nan 0.000 0.430 110 G N 1.553 110.344 108.800 -0.015 0.000 2.421 110 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.216 110 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.216 110 G C 1.430 176.323 174.900 -0.010 0.000 1.171 110 G CA 0.746 45.838 45.100 -0.012 0.000 0.775 110 G HN 0.249 nan 8.290 nan 0.000 0.543 111 L N 0.389 121.607 121.223 -0.009 0.000 2.043 111 L HA -0.022 4.318 4.340 -0.000 0.000 0.212 111 L C 2.350 179.217 176.870 -0.006 0.000 1.075 111 L CA 1.666 56.502 54.840 -0.007 0.000 0.752 111 L CB -0.271 41.786 42.059 -0.005 0.000 0.891 111 L HN 0.238 nan 8.230 nan 0.000 0.432 112 L N -0.912 120.308 121.223 -0.006 0.000 2.607 112 L HA 0.089 4.429 4.340 -0.000 0.000 0.228 112 L C 0.987 177.854 176.870 -0.004 0.000 1.123 112 L CA -0.244 54.594 54.840 -0.003 0.000 0.890 112 L CB -0.507 41.551 42.059 -0.001 0.000 1.103 112 L HN 0.130 nan 8.230 nan 0.000 0.468 113 K N 1.644 122.040 120.400 -0.007 0.000 2.524 113 K HA -0.093 4.227 4.320 -0.000 0.000 0.279 113 K C -0.174 176.423 176.600 -0.005 0.000 0.993 113 K CA -0.122 56.161 56.287 -0.007 0.000 1.030 113 K CB 0.414 32.909 32.500 -0.009 0.000 0.891 113 K HN -0.092 nan 8.250 nan 0.000 0.488 114 D N 2.554 122.952 120.400 -0.003 0.000 2.531 114 D HA 0.063 4.703 4.640 -0.000 0.000 0.239 114 D C 0.985 177.283 176.300 -0.004 0.000 1.144 114 D CA 2.190 56.189 54.000 -0.002 0.000 0.869 114 D CB 0.312 41.111 40.800 -0.001 0.000 1.160 114 D HN 0.723 nan 8.370 nan 0.000 0.484 115 G N 2.778 111.576 108.800 -0.004 0.000 2.232 115 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.226 115 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.226 115 G C 0.334 175.226 174.900 -0.012 0.000 0.996 115 G CA -0.396 44.700 45.100 -0.007 0.000 0.626 115 G HN 0.555 nan 8.290 nan 0.000 0.509 116 N N 1.770 120.462 118.700 -0.013 0.000 2.513 116 N HA 0.417 5.157 4.740 -0.000 0.000 0.274 116 N C -0.698 174.798 175.510 -0.023 0.000 1.189 116 N CA -1.296 51.743 53.050 -0.018 0.000 0.975 116 N CB 1.442 39.920 38.487 -0.015 0.000 1.157 116 N HN 0.076 nan 8.380 nan 0.000 0.465 117 P HA -0.248 nan 4.420 nan 0.000 0.216 117 P C 1.399 178.680 177.300 -0.031 0.000 1.167 117 P CA 1.503 64.574 63.100 -0.049 0.000 0.933 117 P CB 0.197 31.861 31.700 -0.061 0.000 0.793 118 I N 0.703 121.262 120.570 -0.020 0.000 2.118 118 I HA -0.172 3.998 4.170 -0.000 0.000 0.241 118 I C -0.122 175.996 176.117 0.002 0.000 1.070 118 I CA 2.474 63.770 61.300 -0.006 0.000 1.327 118 I CB -3.223 34.775 38.000 -0.002 0.000 1.034 118 I HN 0.123 nan 8.210 nan 0.000 0.405 119 P HA -0.075 nan 4.420 nan 0.000 0.217 119 P C 1.778 179.085 177.300 0.010 0.000 1.150 119 P CA 1.689 64.793 63.100 0.007 0.000 0.832 119 P CB -0.148 31.555 31.700 0.005 0.000 0.787 120 S N 0.359 116.062 115.700 0.005 0.000 2.423 120 S HA -0.017 4.453 4.470 -0.000 0.000 0.231 120 S C 2.267 176.884 174.600 0.028 0.000 1.014 120 S CA 1.046 59.254 58.200 0.013 0.000 0.965 120 S CB -1.199 62.003 63.200 0.004 0.000 0.785 120 S HN 0.155 nan 8.310 nan 0.000 0.495 121 A N 2.260 125.094 122.820 0.023 0.000 1.873 121 A HA 0.112 4.432 4.320 -0.000 0.000 0.215 121 A C 2.167 179.780 177.584 0.048 0.000 1.186 121 A CA 1.175 53.241 52.037 0.049 0.000 0.616 121 A CB -0.762 18.258 19.000 0.034 0.000 0.823 121 A HN 0.488 nan 8.150 nan 0.000 0.442 122 I N -0.068 120.521 120.570 0.032 0.000 2.179 122 I HA -0.283 3.887 4.170 -0.000 0.000 0.242 122 I C 2.905 179.037 176.117 0.025 0.000 1.088 122 I CA 1.139 62.456 61.300 0.027 0.000 1.357 122 I CB -0.366 37.647 38.000 0.023 0.000 1.051 122 I HN 0.351 nan 8.210 nan 0.000 0.409 123 A N 0.492 123.327 122.820 0.025 0.000 2.070 123 A HA -0.003 4.317 4.320 -0.000 0.000 0.220 123 A C 2.125 179.724 177.584 0.025 0.000 1.159 123 A CA 1.702 53.753 52.037 0.023 0.000 0.656 123 A CB -0.490 18.523 19.000 0.021 0.000 0.800 123 A HN 0.455 nan 8.150 nan 0.000 0.453 124 A N -1.362 121.479 122.820 0.035 0.000 2.500 124 A HA 0.363 4.683 4.320 -0.000 0.000 0.267 124 A C 0.625 178.228 177.584 0.031 0.000 1.290 124 A CA 0.070 52.129 52.037 0.038 0.000 0.928 124 A CB -0.298 18.739 19.000 0.061 0.000 1.066 124 A HN 0.381 nan 8.150 nan 0.000 0.516 125 N N 0.154 118.868 118.700 0.025 0.000 2.735 125 N HA -0.132 4.608 4.740 -0.000 0.000 0.248 125 N C -0.371 175.154 175.510 0.026 0.000 1.083 125 N CA 1.272 54.332 53.050 0.016 0.000 0.703 125 N CB -1.153 37.334 38.487 -0.000 0.000 1.005 125 N HN 0.506 nan 8.380 nan 0.000 0.550 126 S N -1.759 113.974 115.700 0.055 0.000 2.745 126 S HA 0.880 5.350 4.470 -0.000 0.000 0.306 126 S C 0.879 175.541 174.600 0.102 0.000 1.137 126 S CA -0.188 58.065 58.200 0.088 0.000 0.900 126 S CB 2.388 65.694 63.200 0.177 0.000 1.176 126 S HN 0.374 nan 8.310 nan 0.000 0.520 127 G N -0.104 108.783 108.800 0.145 0.000 2.990 127 G HA2 0.645 4.604 3.960 -0.000 0.000 0.208 127 G HA3 0.645 4.604 3.960 -0.000 0.000 0.208 127 G C -0.937 174.069 174.900 0.178 0.000 1.334 127 G CA -0.541 44.634 45.100 0.124 0.000 1.024 127 G HN 0.478 nan 8.290 nan 0.000 0.574 128 I N 0.319 120.962 120.570 0.121 0.000 2.566 128 I HA 0.557 4.727 4.170 -0.000 0.000 0.303 128 I C -0.245 175.955 176.117 0.139 0.000 0.983 128 I CA -0.695 60.624 61.300 0.031 0.000 1.235 128 I CB 0.753 38.744 38.000 -0.016 0.000 1.386 128 I HN 0.701 nan 8.210 nan 0.000 0.494 129 Y N 0.000 120.301 120.300 0.001 0.000 2.660 129 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 129 Y CA 0.000 58.100 58.100 0.001 0.000 1.940 129 Y CB 0.000 38.460 38.460 0.000 0.000 1.050 129 Y HN 0.000 nan 8.280 nan 0.000 0.758