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 2c50_1_C DATA FIRST_RESID 1 DATA SEQUENCE ASNFTQFVLV DNGGTGDVTV APSNFANGVA EWISSNSRSQ AYKVTCSVRQ DATA SEQUENCE SSAQNRKYTI KVEVPKVATQ TVGGVELPVA AWRSYLNMEL 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 0.000 177.633 177.584 0.082 0.000 1.274 1 A CA 0.000 52.072 52.037 0.059 0.000 0.836 1 A CB 0.000 19.032 19.000 0.053 0.000 0.831 2 S N 0.083 115.842 115.700 0.098 0.000 2.579 2 S HA 0.493 4.963 4.470 0.000 0.000 0.290 2 S C -0.766 173.927 174.600 0.154 0.000 1.123 2 S CA 0.175 58.460 58.200 0.142 0.000 0.894 2 S CB 0.819 64.109 63.200 0.149 0.000 1.095 2 S HN 1.785 nan 8.310 nan 0.000 0.450 3 N N 2.497 121.320 118.700 0.204 0.000 2.177 3 N HA 0.142 4.882 4.740 0.000 0.000 0.218 3 N C -0.367 175.365 175.510 0.368 0.000 1.182 3 N CA -0.199 52.977 53.050 0.210 0.000 0.882 3 N CB 0.016 38.599 38.487 0.159 0.000 1.052 3 N HN 0.398 nan 8.380 nan 0.000 0.519 4 F N 3.282 123.338 119.950 0.177 0.000 2.560 4 F HA 0.425 4.952 4.527 0.000 0.000 0.338 4 F C 0.060 175.973 175.800 0.189 0.000 1.201 4 F CA -0.784 57.307 58.000 0.152 0.000 1.291 4 F CB -0.618 38.371 39.000 -0.018 0.000 1.627 4 F HN 0.036 nan 8.300 nan 0.000 0.588 5 T N -0.387 114.334 114.554 0.279 0.000 2.910 5 T HA 0.354 4.704 4.350 0.000 0.000 0.287 5 T C -0.445 174.492 174.700 0.394 0.000 1.050 5 T CA -0.941 61.262 62.100 0.171 0.000 1.011 5 T CB 1.644 70.603 68.868 0.152 0.000 1.195 5 T HN 0.416 nan 8.240 nan 0.000 0.540 6 Q N 0.413 120.346 119.800 0.220 0.000 2.373 6 Q HA 0.524 4.864 4.340 0.000 0.000 0.255 6 Q C -1.266 174.891 176.000 0.263 0.000 0.980 6 Q CA -0.640 55.286 55.803 0.205 0.000 0.882 6 Q CB 0.265 29.037 28.738 0.057 0.000 1.249 6 Q HN 0.680 nan 8.270 nan 0.000 0.438 7 F N -0.575 119.356 119.950 -0.032 0.000 2.713 7 F HA 0.497 5.024 4.527 -0.000 0.000 0.311 7 F C -1.801 173.932 175.800 -0.111 0.000 1.141 7 F CA -1.350 56.597 58.000 -0.087 0.000 0.939 7 F CB 0.637 39.552 39.000 -0.142 0.000 1.325 7 F HN 0.149 nan 8.300 nan 0.000 0.453 8 V N 3.527 123.465 119.914 0.040 0.000 2.427 8 V HA 0.097 4.217 4.120 0.000 0.000 0.268 8 V C 0.673 176.734 176.094 -0.056 0.000 1.046 8 V CA -0.088 62.161 62.300 -0.084 0.000 0.970 8 V CB 0.639 32.444 31.823 -0.029 0.000 1.001 8 V HN 0.897 nan 8.190 nan 0.000 0.476 9 L N 6.556 127.624 121.223 -0.257 0.000 2.145 9 L HA 0.254 4.594 4.340 0.000 0.000 0.201 9 L C 0.735 177.544 176.870 -0.102 0.000 1.075 9 L CA 1.704 56.443 54.840 -0.168 0.000 0.773 9 L CB 0.482 42.355 42.059 -0.310 0.000 0.936 9 L HN 0.435 nan 8.230 nan 0.000 0.451 10 V N 1.258 121.067 119.914 -0.174 0.000 2.378 10 V HA 0.326 4.446 4.120 0.000 0.000 0.288 10 V C -1.080 174.954 176.094 -0.100 0.000 1.016 10 V CA -0.904 61.325 62.300 -0.119 0.000 0.840 10 V CB 1.274 33.003 31.823 -0.157 0.000 0.994 10 V HN 0.115 nan 8.190 nan 0.000 0.431 11 D N 4.325 124.693 120.400 -0.054 0.000 2.359 11 D HA 0.246 4.886 4.640 0.000 0.000 0.230 11 D C -0.425 175.855 176.300 -0.034 0.000 1.118 11 D CA -0.239 53.734 54.000 -0.044 0.000 0.844 11 D CB 0.812 41.596 40.800 -0.026 0.000 1.059 11 D HN 0.436 nan 8.370 nan 0.000 0.493 12 N N 3.251 121.927 118.700 -0.039 0.000 2.904 12 N HA 0.349 5.089 4.740 0.000 0.000 0.257 12 N C 0.858 176.353 175.510 -0.025 0.000 1.363 12 N CA -0.037 52.996 53.050 -0.028 0.000 0.856 12 N CB 1.108 39.577 38.487 -0.031 0.000 1.166 12 N HN 0.745 nan 8.380 nan 0.000 0.499 13 G N 1.698 110.486 108.800 -0.020 0.000 2.565 13 G HA2 -0.357 3.603 3.960 0.000 0.000 0.295 13 G HA3 -0.357 3.603 3.960 0.000 0.000 0.295 13 G C 0.769 175.656 174.900 -0.021 0.000 1.165 13 G CA 0.428 45.518 45.100 -0.017 0.000 0.977 13 G HN 0.555 nan 8.290 nan 0.000 0.546 14 G N -0.874 107.914 108.800 -0.021 0.000 2.728 14 G HA2 0.509 4.469 3.960 0.000 0.000 0.203 14 G HA3 0.509 4.469 3.960 0.000 0.000 0.203 14 G C 0.733 175.616 174.900 -0.028 0.000 1.073 14 G CA 1.667 46.753 45.100 -0.023 0.000 0.778 14 G HN 1.817 nan 8.290 nan 0.000 0.553 15 T N -2.725 111.813 114.554 -0.026 0.000 2.797 15 T HA 0.547 4.897 4.350 0.000 0.000 0.279 15 T C 0.834 175.514 174.700 -0.032 0.000 0.991 15 T CA 0.270 62.353 62.100 -0.029 0.000 0.979 15 T CB 1.783 70.638 68.868 -0.022 0.000 0.943 15 T HN 1.232 nan 8.240 nan 0.000 0.444 16 G N 2.199 110.974 108.800 -0.041 0.000 2.184 16 G HA2 -0.165 3.795 3.960 0.000 0.000 0.206 16 G HA3 -0.165 3.795 3.960 0.000 0.000 0.206 16 G C -0.358 174.500 174.900 -0.069 0.000 0.995 16 G CA -0.403 44.670 45.100 -0.045 0.000 0.651 16 G HN 0.814 nan 8.290 nan 0.000 0.511 17 D N 0.476 120.831 120.400 -0.075 0.000 2.455 17 D HA 0.409 5.049 4.640 0.000 0.000 0.241 17 D C 0.518 176.725 176.300 -0.155 0.000 1.138 17 D CA 0.278 54.217 54.000 -0.102 0.000 0.877 17 D CB 1.661 42.412 40.800 -0.083 0.000 1.187 17 D HN 0.173 nan 8.370 nan 0.000 0.451 18 V N 3.232 123.009 119.914 -0.229 0.000 2.333 18 V HA 0.251 4.371 4.120 0.000 0.000 0.274 18 V C 0.461 176.348 176.094 -0.346 0.000 1.028 18 V CA -0.406 61.676 62.300 -0.363 0.000 0.851 18 V CB 1.388 32.811 31.823 -0.666 0.000 1.000 18 V HN 0.487 nan 8.190 nan 0.000 0.456 19 T N 4.573 118.955 114.554 -0.285 0.000 2.867 19 T HA 0.565 4.915 4.350 0.000 0.000 0.282 19 T C -0.447 174.069 174.700 -0.307 0.000 1.000 19 T CA -0.289 61.643 62.100 -0.280 0.000 1.042 19 T CB 1.975 70.737 68.868 -0.178 0.000 0.973 19 T HN 0.350 nan 8.240 nan 0.000 0.465 20 V N 2.204 121.860 119.914 -0.430 0.000 2.555 20 V HA 0.838 4.958 4.120 0.000 0.000 0.302 20 V C -0.468 175.524 176.094 -0.170 0.000 1.038 20 V CA -0.516 61.581 62.300 -0.339 0.000 0.887 20 V CB 1.529 33.028 31.823 -0.540 0.000 0.991 20 V HN 1.099 nan 8.190 nan 0.000 0.434 21 A N 7.116 129.942 122.820 0.010 0.000 2.413 21 A HA 0.960 5.280 4.320 0.000 0.000 0.307 21 A C -2.932 174.653 177.584 0.002 0.000 1.087 21 A CA -2.030 50.040 52.037 0.055 0.000 0.750 21 A CB 1.847 20.828 19.000 -0.030 0.000 1.296 21 A HN 0.643 nan 8.150 nan 0.000 0.423 22 P HA 0.029 nan 4.420 nan 0.000 0.265 22 P C 0.653 177.764 177.300 -0.315 0.000 1.187 22 P CA 0.988 63.632 63.100 -0.760 0.000 0.766 22 P CB 0.907 31.790 31.700 -1.362 0.000 0.820 23 S N 1.316 116.923 115.700 -0.155 0.000 2.784 23 S HA 0.139 4.609 4.470 0.000 0.000 0.266 23 S C 0.113 174.760 174.600 0.078 0.000 1.079 23 S CA -0.112 58.080 58.200 -0.013 0.000 0.989 23 S CB -0.081 63.126 63.200 0.011 0.000 0.926 23 S HN 0.578 nan 8.310 nan 0.000 0.497 24 N N -0.817 117.976 118.700 0.155 0.000 2.710 24 N HA 0.348 5.088 4.740 0.000 0.000 0.257 24 N C -2.436 173.154 175.510 0.133 0.000 1.140 24 N CA -0.395 52.746 53.050 0.152 0.000 0.953 24 N CB 1.392 39.931 38.487 0.086 0.000 1.664 24 N HN 0.127 nan 8.380 nan 0.000 0.497 25 F N 2.829 122.712 119.950 -0.111 0.000 2.593 25 F HA 0.558 5.085 4.527 0.000 0.000 0.336 25 F C -0.973 174.727 175.800 -0.167 0.000 1.491 25 F CA -0.756 57.070 58.000 -0.290 0.000 1.114 25 F CB 0.115 38.773 39.000 -0.569 0.000 1.468 25 F HN 0.501 nan 8.300 nan 0.000 0.579 26 A N 1.838 124.751 122.820 0.156 0.000 2.292 26 A HA 0.551 4.871 4.320 0.000 0.000 0.319 26 A C 0.424 178.037 177.584 0.050 0.000 1.206 26 A CA -0.358 51.709 52.037 0.049 0.000 0.835 26 A CB 0.028 19.049 19.000 0.034 0.000 1.164 26 A HN 0.653 nan 8.150 nan 0.000 0.505 27 N N 1.026 119.718 118.700 -0.014 0.000 2.738 27 N HA -0.167 4.573 4.740 0.000 0.000 0.249 27 N C 0.794 176.322 175.510 0.029 0.000 1.047 27 N CA 1.585 54.630 53.050 -0.009 0.000 0.707 27 N CB -1.224 37.267 38.487 0.007 0.000 0.937 27 N HN 2.053 nan 8.380 nan 0.000 0.545 28 G N -2.186 106.636 108.800 0.038 0.000 2.168 28 G HA2 -0.299 3.661 3.960 0.000 0.000 0.257 28 G HA3 -0.299 3.661 3.960 0.000 0.000 0.257 28 G C -0.006 175.048 174.900 0.257 0.000 0.997 28 G CA 0.435 45.635 45.100 0.166 0.000 0.708 28 G HN 0.561 nan 8.290 nan 0.000 0.520 29 V N 0.730 120.786 119.914 0.236 0.000 2.350 29 V HA 0.748 4.868 4.120 0.000 0.000 0.285 29 V C 0.658 176.717 176.094 -0.059 0.000 1.014 29 V CA -0.502 61.852 62.300 0.091 0.000 0.831 29 V CB 1.255 33.124 31.823 0.076 0.000 1.000 29 V HN 0.978 nan 8.190 nan 0.000 0.433 30 A N 4.292 126.868 122.820 -0.406 0.000 2.354 30 A HA 0.695 5.015 4.320 0.000 0.000 0.269 30 A C -0.009 177.405 177.584 -0.283 0.000 1.109 30 A CA -0.220 51.310 52.037 -0.846 0.000 0.800 30 A CB 0.571 18.852 19.000 -1.199 0.000 1.045 30 A HN 0.870 nan 8.150 nan 0.000 0.489 31 E N 2.261 122.314 120.200 -0.244 0.000 2.275 31 E HA 0.390 4.740 4.350 0.000 0.000 0.270 31 E C -1.648 174.963 176.600 0.019 0.000 0.882 31 E CA -0.514 55.915 56.400 0.048 0.000 0.758 31 E CB 1.138 30.884 29.700 0.076 0.000 1.195 31 E HN 0.753 nan 8.360 nan 0.000 0.419 32 W N 5.053 126.439 121.300 0.143 0.000 2.627 32 W HA 0.547 5.207 4.660 -0.000 0.000 0.339 32 W C -0.375 176.152 176.519 0.013 0.000 1.058 32 W CA -0.805 56.575 57.345 0.058 0.000 1.223 32 W CB 1.726 31.218 29.460 0.054 0.000 1.389 32 W HN 0.377 nan 8.180 nan 0.000 0.541 33 I N 1.773 122.450 120.570 0.178 0.000 2.769 33 I HA 0.127 4.297 4.170 0.000 0.000 0.298 33 I C 0.341 176.483 176.117 0.041 0.000 1.128 33 I CA -0.789 60.571 61.300 0.100 0.000 1.031 33 I CB 1.983 40.024 38.000 0.068 0.000 1.235 33 I HN 0.306 nan 8.210 nan 0.000 0.423 34 S N 2.990 118.710 115.700 0.035 0.000 2.632 34 S HA 0.445 4.915 4.470 0.000 0.000 0.271 34 S C 0.275 174.872 174.600 -0.004 0.000 1.260 34 S CA -0.390 57.798 58.200 -0.019 0.000 1.010 34 S CB 1.695 64.881 63.200 -0.024 0.000 0.965 34 S HN 0.616 nan 8.310 nan 0.000 0.534 35 S N 1.397 117.080 115.700 -0.028 0.000 2.606 35 S HA 0.301 4.771 4.470 0.000 0.000 0.257 35 S C 0.395 174.991 174.600 -0.006 0.000 1.327 35 S CA -0.068 58.121 58.200 -0.018 0.000 0.984 35 S CB -0.803 62.379 63.200 -0.029 0.000 0.941 35 S HN 0.903 nan 8.310 nan 0.000 0.576 36 N N -0.414 118.282 118.700 -0.007 0.000 6.874 36 N HA -0.180 4.560 4.740 0.000 0.000 0.421 36 N C -0.817 174.693 175.510 0.000 0.000 0.945 36 N CA 0.781 53.829 53.050 -0.004 0.000 1.414 36 N CB -1.149 37.335 38.487 -0.006 0.000 0.811 36 N HN 0.733 nan 8.380 nan 0.000 0.316 37 S N 0.813 116.512 115.700 -0.003 0.000 3.566 37 S HA -0.187 4.283 4.470 0.000 0.000 0.426 37 S C 1.531 176.130 174.600 -0.000 0.000 1.154 37 S CA 0.713 58.911 58.200 -0.004 0.000 0.946 37 S CB 0.463 63.657 63.200 -0.010 0.000 0.666 37 S HN 0.568 nan 8.310 nan 0.000 0.494 38 R N 3.803 124.304 120.500 0.003 0.000 2.120 38 R HA -0.118 4.222 4.340 0.000 0.000 0.234 38 R C 2.292 178.591 176.300 -0.001 0.000 1.123 38 R CA 2.137 58.242 56.100 0.008 0.000 0.975 38 R CB -0.990 29.318 30.300 0.013 0.000 0.866 38 R HN 0.752 nan 8.270 nan 0.000 0.446 39 S N -0.400 115.295 115.700 -0.009 0.000 2.419 39 S HA -0.154 4.316 4.470 0.000 0.000 0.233 39 S C 1.223 175.794 174.600 -0.047 0.000 1.016 39 S CA 1.088 59.276 58.200 -0.021 0.000 0.974 39 S CB -0.187 63.002 63.200 -0.018 0.000 0.786 39 S HN 0.578 nan 8.310 nan 0.000 0.492 40 Q N 0.752 120.524 119.800 -0.047 0.000 2.175 40 Q HA 0.561 4.901 4.340 0.000 0.000 0.225 40 Q C 0.003 175.972 176.000 -0.052 0.000 0.837 40 Q CA -0.163 55.594 55.803 -0.076 0.000 1.032 40 Q CB 0.888 29.588 28.738 -0.062 0.000 1.137 40 Q HN 0.617 nan 8.270 nan 0.000 0.483 41 A N 0.372 123.178 122.820 -0.023 0.000 2.302 41 A HA 0.498 4.818 4.320 0.000 0.000 0.285 41 A C -1.043 176.559 177.584 0.030 0.000 1.105 41 A CA -0.349 51.715 52.037 0.046 0.000 0.816 41 A CB 0.347 19.375 19.000 0.047 0.000 1.067 41 A HN 0.199 nan 8.150 nan 0.000 0.489 42 Y N 0.728 120.989 120.300 -0.066 0.000 2.309 42 Y HA 0.458 5.008 4.550 0.000 0.000 0.327 42 Y C 0.699 176.581 175.900 -0.030 0.000 1.172 42 Y CA 0.507 58.566 58.100 -0.069 0.000 1.280 42 Y CB 1.082 39.491 38.460 -0.086 0.000 1.234 42 Y HN 0.679 nan 8.280 nan 0.000 0.512 43 K N 1.731 122.202 120.400 0.118 0.000 2.422 43 K HA 0.800 5.120 4.320 0.000 0.000 0.251 43 K C -2.180 174.514 176.600 0.156 0.000 0.933 43 K CA -0.656 55.709 56.287 0.130 0.000 0.798 43 K CB 1.645 34.201 32.500 0.094 0.000 1.238 43 K HN 0.485 nan 8.250 nan 0.000 0.428 44 V N 2.474 122.528 119.914 0.234 0.000 2.733 44 V HA 0.458 4.578 4.120 0.000 0.000 0.306 44 V C -0.748 175.594 176.094 0.413 0.000 1.084 44 V CA -0.699 61.762 62.300 0.269 0.000 0.905 44 V CB 1.900 33.857 31.823 0.224 0.000 1.010 44 V HN 1.021 nan 8.190 nan 0.000 0.424 45 T N 0.508 115.257 114.554 0.325 0.000 2.906 45 T HA 0.791 5.141 4.350 0.000 0.000 0.295 45 T C -0.883 173.994 174.700 0.296 0.000 1.061 45 T CA -0.747 61.549 62.100 0.328 0.000 1.000 45 T CB 1.845 70.834 68.868 0.201 0.000 1.103 45 T HN 0.935 nan 8.240 nan 0.000 0.486 46 C N 2.184 121.655 119.300 0.285 0.000 2.985 46 C HA 0.942 5.402 4.460 0.000 0.000 0.314 46 C C -1.129 173.936 174.990 0.125 0.000 1.215 46 C CA 0.263 59.419 59.018 0.230 0.000 1.414 46 C CB 0.817 28.751 27.740 0.323 0.000 1.842 46 C HN 1.611 nan 8.230 nan 0.000 0.477 47 S N 3.129 118.898 115.700 0.115 0.000 2.543 47 S HA 0.796 5.266 4.470 0.000 0.000 0.274 47 S C -1.526 173.060 174.600 -0.024 0.000 1.149 47 S CA -0.576 57.654 58.200 0.051 0.000 0.866 47 S CB 0.928 64.159 63.200 0.052 0.000 1.111 47 S HN 1.395 nan 8.310 nan 0.000 0.457 48 V N 1.310 121.153 119.914 -0.118 0.000 2.914 48 V HA 0.942 5.062 4.120 0.000 0.000 0.314 48 V C -0.228 175.757 176.094 -0.182 0.000 1.084 48 V CA -0.978 61.131 62.300 -0.318 0.000 0.963 48 V CB 1.575 33.070 31.823 -0.546 0.000 1.025 48 V HN 1.287 nan 8.190 nan 0.000 0.432 49 R N 1.490 121.882 120.500 -0.181 0.000 2.692 49 R HA 0.592 4.932 4.340 0.000 0.000 0.269 49 R C -1.383 174.859 176.300 -0.097 0.000 1.030 49 R CA -0.978 55.059 56.100 -0.105 0.000 0.882 49 R CB 1.751 32.015 30.300 -0.060 0.000 1.250 49 R HN 0.500 nan 8.270 nan 0.000 0.465 50 Q N 1.514 121.271 119.800 -0.072 0.000 2.452 50 Q HA 0.114 4.454 4.340 0.000 0.000 0.230 50 Q C 0.520 176.495 176.000 -0.042 0.000 1.180 50 Q CA 0.343 56.109 55.803 -0.061 0.000 0.914 50 Q CB 0.928 29.633 28.738 -0.055 0.000 1.408 50 Q HN 0.774 nan 8.270 nan 0.000 0.520 51 S N 1.218 116.897 115.700 -0.035 0.000 2.447 51 S HA -0.015 4.455 4.470 0.000 0.000 0.233 51 S C 0.715 175.308 174.600 -0.012 0.000 1.006 51 S CA 0.602 58.791 58.200 -0.017 0.000 0.957 51 S CB -0.100 63.097 63.200 -0.005 0.000 0.773 51 S HN 0.637 nan 8.310 nan 0.000 0.507 52 S N -1.269 114.420 115.700 -0.018 0.000 2.683 52 S HA 0.738 5.208 4.470 0.000 0.000 0.269 52 S C 0.819 175.405 174.600 -0.023 0.000 1.165 52 S CA -0.335 57.858 58.200 -0.012 0.000 0.840 52 S CB 0.551 63.751 63.200 0.001 0.000 1.169 52 S HN 0.620 nan 8.310 nan 0.000 0.490 53 A N 0.678 123.489 122.820 -0.015 0.000 1.908 53 A HA -0.050 4.270 4.320 0.000 0.000 0.218 53 A C 1.957 179.509 177.584 -0.053 0.000 1.181 53 A CA 1.887 53.910 52.037 -0.024 0.000 0.627 53 A CB -0.986 18.013 19.000 -0.001 0.000 0.818 53 A HN 0.771 nan 8.150 nan 0.000 0.445 54 Q N -0.949 118.829 119.800 -0.038 0.000 2.281 54 Q HA 0.151 4.491 4.340 0.000 0.000 0.215 54 Q C -0.661 175.287 176.000 -0.088 0.000 0.867 54 Q CA -0.131 55.619 55.803 -0.088 0.000 0.940 54 Q CB 0.356 29.118 28.738 0.039 0.000 1.111 54 Q HN 0.523 nan 8.270 nan 0.000 0.513 55 N N 1.078 119.752 118.700 -0.044 0.000 2.269 55 N HA 0.378 5.118 4.740 0.000 0.000 0.304 55 N C -0.850 174.640 175.510 -0.033 0.000 1.072 55 N CA -0.406 52.629 53.050 -0.024 0.000 0.802 55 N CB 1.886 40.380 38.487 0.011 0.000 1.348 55 N HN -0.031 nan 8.380 nan 0.000 0.484 56 R N 0.778 121.264 120.500 -0.023 0.000 2.664 56 R HA 0.464 4.804 4.340 0.000 0.000 0.286 56 R C -0.425 175.868 176.300 -0.012 0.000 0.967 56 R CA -0.698 55.371 56.100 -0.051 0.000 0.933 56 R CB 2.249 32.508 30.300 -0.069 0.000 1.146 56 R HN 0.466 nan 8.270 nan 0.000 0.468 57 K N 2.423 122.784 120.400 -0.065 0.000 2.535 57 K HA 0.276 4.596 4.320 0.000 0.000 0.250 57 K C -1.619 174.960 176.600 -0.034 0.000 0.948 57 K CA -0.560 55.738 56.287 0.017 0.000 0.796 57 K CB 1.112 33.626 32.500 0.024 0.000 1.216 57 K HN 0.391 nan 8.250 nan 0.000 0.432 58 Y N 1.159 121.471 120.300 0.020 0.000 2.310 58 Y HA 0.314 4.864 4.550 0.000 0.000 0.326 58 Y C 0.184 176.103 175.900 0.031 0.000 1.151 58 Y CA -0.224 57.892 58.100 0.027 0.000 1.195 58 Y CB 2.252 40.726 38.460 0.022 0.000 1.210 58 Y HN 0.397 nan 8.280 nan 0.000 0.483 59 T N 5.034 119.698 114.554 0.183 0.000 2.930 59 T HA 0.555 4.905 4.350 0.000 0.000 0.313 59 T C -0.520 174.265 174.700 0.141 0.000 1.019 59 T CA -0.490 61.689 62.100 0.131 0.000 1.004 59 T CB 0.032 68.953 68.868 0.089 0.000 0.987 59 T HN 0.353 nan 8.240 nan 0.000 0.456 60 I N 2.886 123.533 120.570 0.129 0.000 2.562 60 I HA 0.576 4.746 4.170 0.000 0.000 0.301 60 I C -0.036 176.149 176.117 0.114 0.000 1.003 60 I CA -0.940 60.433 61.300 0.123 0.000 1.127 60 I CB 1.859 39.912 38.000 0.089 0.000 1.304 60 I HN 0.262 nan 8.210 nan 0.000 0.446 61 K N 4.428 124.907 120.400 0.130 0.000 2.498 61 K HA 0.759 5.079 4.320 0.000 0.000 0.254 61 K C -1.659 175.021 176.600 0.133 0.000 0.933 61 K CA -0.748 55.619 56.287 0.133 0.000 0.806 61 K CB 3.198 35.787 32.500 0.148 0.000 1.301 61 K HN 0.244 nan 8.250 nan 0.000 0.432 62 V N 1.553 121.536 119.914 0.116 0.000 2.876 62 V HA 0.389 4.509 4.120 0.000 0.000 0.312 62 V C -0.952 175.161 176.094 0.031 0.000 1.085 62 V CA -0.869 61.484 62.300 0.089 0.000 0.945 62 V CB 2.183 34.055 31.823 0.082 0.000 1.017 62 V HN 0.742 nan 8.190 nan 0.000 0.428 63 E N 1.934 122.113 120.200 -0.034 0.000 2.216 63 E HA 0.556 4.906 4.350 0.000 0.000 0.260 63 E C -1.600 174.829 176.600 -0.284 0.000 0.880 63 E CA -0.492 55.770 56.400 -0.229 0.000 0.765 63 E CB 2.530 32.082 29.700 -0.246 0.000 1.174 63 E HN 0.436 nan 8.360 nan 0.000 0.417 64 V N 5.534 125.243 119.914 -0.341 0.000 2.347 64 V HA 0.364 4.484 4.120 0.000 0.000 0.280 64 V C -2.071 173.699 176.094 -0.540 0.000 1.021 64 V CA -1.656 60.352 62.300 -0.486 0.000 0.847 64 V CB 1.140 32.843 31.823 -0.200 0.000 0.990 64 V HN 0.548 nan 8.190 nan 0.000 0.444 65 P HA 0.385 nan 4.420 nan 0.000 0.287 65 P C -1.243 175.661 177.300 -0.660 0.000 1.270 65 P CA -0.964 61.775 63.100 -0.603 0.000 0.844 65 P CB 1.908 33.306 31.700 -0.503 0.000 1.068 66 K N 2.878 122.776 120.400 -0.837 0.000 2.296 66 K HA 0.258 4.578 4.320 0.000 0.000 0.257 66 K C -0.832 175.433 176.600 -0.557 0.000 1.088 66 K CA -0.749 54.971 56.287 -0.944 0.000 0.980 66 K CB -0.822 30.481 32.500 -1.996 0.000 1.430 66 K HN 0.128 nan 8.250 nan 0.000 0.441 67 V N 3.239 122.947 119.914 -0.344 0.000 2.644 67 V HA 0.370 4.490 4.120 0.000 0.000 0.305 67 V C 0.453 176.444 176.094 -0.172 0.000 1.053 67 V CA 0.842 63.017 62.300 -0.209 0.000 1.186 67 V CB 0.026 31.776 31.823 -0.122 0.000 0.895 67 V HN 0.895 nan 8.190 nan 0.000 0.490 68 A N 4.137 126.878 122.820 -0.131 0.000 2.586 68 A HA 0.733 5.053 4.320 0.000 0.000 0.291 68 A C -0.542 177.007 177.584 -0.059 0.000 1.062 68 A CA -0.628 51.356 52.037 -0.088 0.000 0.666 68 A CB 1.646 20.588 19.000 -0.095 0.000 1.281 68 A HN 0.588 nan 8.150 nan 0.000 0.421 69 T N 1.716 116.248 114.554 -0.037 0.000 2.770 69 T HA 0.500 4.850 4.350 0.000 0.000 0.283 69 T C -0.260 174.431 174.700 -0.015 0.000 0.988 69 T CA -0.113 61.972 62.100 -0.025 0.000 0.957 69 T CB 1.062 69.920 68.868 -0.018 0.000 0.930 69 T HN 0.636 nan 8.240 nan 0.000 0.443 70 Q N 2.555 122.347 119.800 -0.013 0.000 2.256 70 Q HA 0.436 4.776 4.340 0.000 0.000 0.254 70 Q C -1.037 174.962 176.000 -0.002 0.000 0.916 70 Q CA -0.348 55.453 55.803 -0.004 0.000 0.932 70 Q CB 0.759 29.495 28.738 -0.003 0.000 1.207 70 Q HN 0.518 nan 8.270 nan 0.000 0.426 71 T N 3.358 117.913 114.554 0.002 0.000 2.812 71 T HA 0.543 4.893 4.350 0.000 0.000 0.282 71 T C -1.228 173.475 174.700 0.004 0.000 0.990 71 T CA -0.469 61.633 62.100 0.002 0.000 0.960 71 T CB 1.281 70.150 68.868 0.002 0.000 0.948 71 T HN 0.410 nan 8.240 nan 0.000 0.438 72 V N 1.899 121.815 119.914 0.004 0.000 2.668 72 V HA 0.659 4.779 4.120 0.000 0.000 0.304 72 V C 0.924 177.021 176.094 0.004 0.000 1.071 72 V CA -0.397 61.906 62.300 0.005 0.000 0.894 72 V CB 1.527 33.353 31.823 0.006 0.000 1.008 72 V HN 1.133 nan 8.190 nan 0.000 0.425 73 G N 2.972 111.774 108.800 0.004 0.000 2.187 73 G HA2 0.018 3.978 3.960 0.000 0.000 0.261 73 G HA3 0.018 3.978 3.960 0.000 0.000 0.261 73 G C 1.275 176.176 174.900 0.003 0.000 1.000 73 G CA 1.081 46.183 45.100 0.004 0.000 0.718 73 G HN 2.508 nan 8.290 nan 0.000 0.519 74 G N -3.020 105.781 108.800 0.003 0.000 2.176 74 G HA2 -0.029 3.931 3.960 0.000 0.000 0.253 74 G HA3 -0.029 3.931 3.960 0.000 0.000 0.253 74 G C 0.361 175.262 174.900 0.001 0.000 0.979 74 G CA 0.548 45.650 45.100 0.002 0.000 0.641 74 G HN 1.655 nan 8.290 nan 0.000 0.530 75 V N 2.036 121.951 119.914 0.001 0.000 2.407 75 V HA 0.557 4.677 4.120 0.000 0.000 0.278 75 V C 0.326 176.420 176.094 -0.000 0.000 1.037 75 V CA -0.150 62.150 62.300 0.001 0.000 0.900 75 V CB 1.413 33.236 31.823 0.001 0.000 0.983 75 V HN 0.538 nan 8.190 nan 0.000 0.459 76 E N 6.057 126.257 120.200 -0.001 0.000 2.187 76 E HA 0.766 5.116 4.350 0.000 0.000 0.268 76 E C -1.486 175.111 176.600 -0.005 0.000 0.896 76 E CA -0.848 55.550 56.400 -0.003 0.000 0.766 76 E CB 2.231 31.928 29.700 -0.004 0.000 1.142 76 E HN 0.490 nan 8.360 nan 0.000 0.408 77 L N 2.574 123.793 121.223 -0.006 0.000 2.354 77 L HA 0.509 4.849 4.340 0.000 0.000 0.269 77 L C -2.444 174.418 176.870 -0.014 0.000 1.005 77 L CA -2.756 52.079 54.840 -0.008 0.000 0.819 77 L CB 2.137 44.193 42.059 -0.006 0.000 1.311 77 L HN 0.416 nan 8.230 nan 0.000 0.423 78 P HA 0.182 nan 4.420 nan 0.000 0.281 78 P C -0.761 176.520 177.300 -0.031 0.000 1.286 78 P CA -0.188 62.897 63.100 -0.025 0.000 0.772 78 P CB 1.077 32.764 31.700 -0.022 0.000 0.862 79 V N 0.732 120.620 119.914 -0.043 0.000 3.105 79 V HA 0.976 5.096 4.120 0.000 0.000 0.311 79 V C -1.045 174.995 176.094 -0.090 0.000 1.282 79 V CA -1.684 60.586 62.300 -0.051 0.000 1.065 79 V CB 1.622 33.425 31.823 -0.033 0.000 1.136 79 V HN 0.372 nan 8.190 nan 0.000 0.469 80 A N -0.404 122.354 122.820 -0.104 0.000 2.291 80 A HA 0.867 5.187 4.320 0.000 0.000 0.311 80 A C 0.963 178.448 177.584 -0.166 0.000 1.224 80 A CA -0.070 51.857 52.037 -0.185 0.000 0.821 80 A CB 1.094 19.979 19.000 -0.193 0.000 1.172 80 A HN 2.076 nan 8.150 nan 0.000 0.494 81 A N 3.153 125.825 122.820 -0.246 0.000 1.948 81 A HA 0.153 4.473 4.320 0.000 0.000 0.220 81 A C 0.863 178.457 177.584 0.017 0.000 1.177 81 A CA 1.822 53.781 52.037 -0.130 0.000 0.636 81 A CB -0.407 18.489 19.000 -0.173 0.000 0.815 81 A HN 1.502 nan 8.150 nan 0.000 0.449 82 W N -3.904 117.383 121.300 -0.022 0.000 2.926 82 W HA 0.710 5.370 4.660 0.000 0.000 0.361 82 W C -1.110 175.374 176.519 -0.059 0.000 1.195 82 W CA -1.181 56.160 57.345 -0.008 0.000 1.177 82 W CB 0.370 29.835 29.460 0.008 0.000 1.453 82 W HN -0.082 nan 8.180 nan 0.000 0.571 83 R N 0.892 121.581 120.500 0.315 0.000 2.795 83 R HA 0.552 4.892 4.340 0.000 0.000 0.275 83 R C -0.804 175.564 176.300 0.113 0.000 0.981 83 R CA -0.795 55.296 56.100 -0.015 0.000 0.917 83 R CB 2.598 32.677 30.300 -0.367 0.000 1.202 83 R HN 0.419 nan 8.270 nan 0.000 0.469 84 S N 1.399 117.072 115.700 -0.045 0.000 2.475 84 S HA 0.509 4.979 4.470 0.000 0.000 0.298 84 S C -1.441 173.043 174.600 -0.193 0.000 1.119 84 S CA -0.464 57.772 58.200 0.061 0.000 1.085 84 S CB 0.471 63.760 63.200 0.147 0.000 1.028 84 S HN 0.407 nan 8.310 nan 0.000 0.489 85 Y N 3.855 124.200 120.300 0.075 0.000 2.328 85 Y HA 0.522 5.072 4.550 0.000 0.000 0.333 85 Y C -0.139 175.792 175.900 0.052 0.000 0.958 85 Y CA -0.937 57.198 58.100 0.058 0.000 1.167 85 Y CB 1.262 39.752 38.460 0.051 0.000 1.151 85 Y HN 0.550 nan 8.280 nan 0.000 0.470 86 L N 3.562 124.880 121.223 0.158 0.000 2.357 86 L HA 0.536 4.876 4.340 0.000 0.000 0.273 86 L C -0.754 176.194 176.870 0.130 0.000 1.080 86 L CA -0.503 54.408 54.840 0.119 0.000 0.803 86 L CB 1.290 43.399 42.059 0.084 0.000 1.174 86 L HN 0.783 nan 8.230 nan 0.000 0.443 87 N N 4.569 123.331 118.700 0.103 0.000 2.664 87 N HA 0.491 5.231 4.740 0.000 0.000 0.268 87 N C -1.341 174.212 175.510 0.072 0.000 1.222 87 N CA -0.451 52.656 53.050 0.095 0.000 0.805 87 N CB 0.682 39.225 38.487 0.093 0.000 1.399 87 N HN 0.699 nan 8.380 nan 0.000 0.547 88 M N 0.262 119.904 119.600 0.070 0.000 2.598 88 M HA 0.620 5.100 4.480 0.000 0.000 0.317 88 M C -1.115 175.226 176.300 0.069 0.000 1.179 88 M CA -0.645 54.690 55.300 0.059 0.000 0.936 88 M CB 2.359 34.985 32.600 0.043 0.000 1.713 88 M HN 0.124 nan 8.290 nan 0.000 0.460 89 E N 2.207 122.445 120.200 0.064 0.000 2.241 89 E HA 0.553 4.903 4.350 0.000 0.000 0.263 89 E C -1.937 174.709 176.600 0.077 0.000 0.882 89 E CA -0.848 55.600 56.400 0.079 0.000 0.769 89 E CB 3.188 32.928 29.700 0.065 0.000 1.185 89 E HN 0.575 nan 8.360 nan 0.000 0.415 90 L N 2.381 123.671 121.223 0.112 0.000 2.325 90 L HA 0.400 4.740 4.340 0.000 0.000 0.281 90 L C -0.834 176.127 176.870 0.151 0.000 1.004 90 L CA -0.069 54.829 54.840 0.097 0.000 0.823 90 L CB 1.833 43.912 42.059 0.034 0.000 1.236 90 L HN 0.370 nan 8.230 nan 0.000 0.415 91 T N 6.649 121.264 114.554 0.101 0.000 2.767 91 T HA 0.652 5.002 4.350 0.000 0.000 0.284 91 T C -0.254 174.503 174.700 0.095 0.000 0.973 91 T CA -0.064 62.096 62.100 0.099 0.000 0.996 91 T CB 0.581 69.489 68.868 0.066 0.000 0.927 91 T HN 0.410 nan 8.240 nan 0.000 0.456 92 I N 5.032 125.668 120.570 0.109 0.000 2.468 92 I HA 0.317 4.487 4.170 0.000 0.000 0.285 92 I C -2.518 173.638 176.117 0.064 0.000 1.039 92 I CA -2.683 58.674 61.300 0.095 0.000 1.074 92 I CB 2.410 40.485 38.000 0.125 0.000 1.228 92 I HN 0.304 nan 8.210 nan 0.000 0.436 93 P HA 0.059 nan 4.420 nan 0.000 0.267 93 P C 1.184 178.451 177.300 -0.055 0.000 1.200 93 P CA -0.065 63.067 63.100 0.053 0.000 0.772 93 P CB 0.572 32.401 31.700 0.216 0.000 0.855 94 I N -2.053 118.345 120.570 -0.285 0.000 2.916 94 I HA -0.141 4.029 4.170 0.000 0.000 0.267 94 I C 0.779 176.697 176.117 -0.330 0.000 1.263 94 I CA 1.371 62.469 61.300 -0.338 0.000 1.471 94 I CB -0.781 36.955 38.000 -0.441 0.000 1.089 94 I HN 0.108 nan 8.210 nan 0.000 0.468 95 F N 2.484 122.446 119.950 0.020 0.000 2.748 95 F HA 0.342 4.869 4.527 -0.000 0.000 0.299 95 F C 1.805 177.616 175.800 0.018 0.000 1.154 95 F CA -0.066 57.944 58.000 0.016 0.000 1.446 95 F CB -0.690 38.318 39.000 0.013 0.000 1.112 95 F HN 0.026 nan 8.300 nan 0.000 0.584 96 A N 0.948 123.852 122.820 0.140 0.000 2.450 96 A HA 0.427 4.747 4.320 0.000 0.000 0.255 96 A C 0.766 178.391 177.584 0.070 0.000 1.096 96 A CA -0.106 51.991 52.037 0.100 0.000 0.778 96 A CB -0.285 18.761 19.000 0.078 0.000 1.031 96 A HN 0.287 nan 8.150 nan 0.000 0.494 97 T N 0.562 115.154 114.554 0.063 0.000 2.810 97 T HA 0.219 4.569 4.350 0.000 0.000 0.277 97 T C 0.947 175.669 174.700 0.035 0.000 0.973 97 T CA -0.329 61.798 62.100 0.046 0.000 0.949 97 T CB 0.380 69.273 68.868 0.042 0.000 1.075 97 T HN 0.471 nan 8.240 nan 0.000 0.537 98 N N 0.321 119.038 118.700 0.028 0.000 2.223 98 N HA -0.050 4.690 4.740 0.000 0.000 0.185 98 N C 2.099 177.617 175.510 0.015 0.000 1.016 98 N CA 1.146 54.209 53.050 0.021 0.000 0.863 98 N CB -0.695 37.803 38.487 0.019 0.000 0.983 98 N HN 0.590 nan 8.380 nan 0.000 0.429 99 S N 0.639 116.349 115.700 0.016 0.000 2.383 99 S HA -0.084 4.386 4.470 0.000 0.000 0.227 99 S C 1.063 175.669 174.600 0.010 0.000 1.026 99 S CA 1.014 59.220 58.200 0.011 0.000 0.981 99 S CB -0.174 63.034 63.200 0.012 0.000 0.818 99 S HN 0.368 nan 8.310 nan 0.000 0.472 100 D N 0.919 121.330 120.400 0.018 0.000 2.144 100 D HA -0.017 4.623 4.640 0.000 0.000 0.200 100 D C 1.911 178.217 176.300 0.010 0.000 0.978 100 D CA 0.646 54.658 54.000 0.019 0.000 0.833 100 D CB -0.585 40.236 40.800 0.035 0.000 0.961 100 D HN 0.365 nan 8.370 nan 0.000 0.470 101 C N 0.827 120.132 119.300 0.009 0.000 2.435 101 C HA -0.029 4.431 4.460 0.000 0.000 0.279 101 C C 2.529 177.504 174.990 -0.025 0.000 1.321 101 C CA 0.228 59.241 59.018 -0.008 0.000 1.752 101 C CB -0.706 27.034 27.740 0.000 0.000 1.959 101 C HN 0.385 nan 8.230 nan 0.000 0.500 102 E N 0.282 120.472 120.200 -0.016 0.000 2.204 102 E HA -0.179 4.171 4.350 0.000 0.000 0.194 102 E C 1.936 178.522 176.600 -0.023 0.000 0.989 102 E CA 0.730 57.116 56.400 -0.023 0.000 0.824 102 E CB -0.112 29.579 29.700 -0.014 0.000 0.756 102 E HN 0.474 nan 8.360 nan 0.000 0.477 103 L N 0.628 121.842 121.223 -0.016 0.000 2.072 103 L HA -0.091 4.249 4.340 0.000 0.000 0.205 103 L C 1.967 178.824 176.870 -0.021 0.000 1.079 103 L CA 1.303 56.134 54.840 -0.014 0.000 0.752 103 L CB -0.104 41.951 42.059 -0.006 0.000 0.906 103 L HN 0.120 nan 8.230 nan 0.000 0.436 104 I N -1.679 118.877 120.570 -0.024 0.000 2.264 104 I HA -0.301 3.869 4.170 0.000 0.000 0.248 104 I C 2.262 178.349 176.117 -0.050 0.000 1.111 104 I CA 1.065 62.345 61.300 -0.033 0.000 1.382 104 I CB -0.355 37.623 38.000 -0.037 0.000 1.060 104 I HN 0.064 nan 8.210 nan 0.000 0.418 105 V N 0.749 120.627 119.914 -0.060 0.000 2.358 105 V HA -0.241 3.879 4.120 0.000 0.000 0.246 105 V C 2.378 178.440 176.094 -0.053 0.000 1.047 105 V CA 1.700 63.957 62.300 -0.072 0.000 1.035 105 V CB -0.607 31.168 31.823 -0.080 0.000 0.658 105 V HN 0.379 nan 8.190 nan 0.000 0.452 106 K N 0.342 120.717 120.400 -0.040 0.000 2.097 106 K HA -0.110 4.210 4.320 0.000 0.000 0.206 106 K C 2.293 178.876 176.600 -0.029 0.000 1.049 106 K CA 1.377 57.645 56.287 -0.032 0.000 0.933 106 K CB -0.379 32.107 32.500 -0.024 0.000 0.717 106 K HN 0.473 nan 8.250 nan 0.000 0.442 107 A N 1.307 124.110 122.820 -0.028 0.000 1.902 107 A HA -0.164 4.156 4.320 0.000 0.000 0.217 107 A C 2.116 179.685 177.584 -0.025 0.000 1.181 107 A CA 1.479 53.502 52.037 -0.023 0.000 0.623 107 A CB -0.405 18.583 19.000 -0.020 0.000 0.818 107 A HN 0.184 nan 8.150 nan 0.000 0.443 108 M N -1.034 118.546 119.600 -0.034 0.000 2.132 108 M HA -0.183 4.297 4.480 0.000 0.000 0.263 108 M C 2.373 178.655 176.300 -0.031 0.000 1.065 108 M CA 1.500 56.779 55.300 -0.035 0.000 1.122 108 M CB -0.338 32.233 32.600 -0.049 0.000 1.365 108 M HN 0.490 nan 8.290 nan 0.000 0.411 109 Q N -0.353 119.426 119.800 -0.035 0.000 2.167 109 Q HA -0.061 4.279 4.340 0.000 0.000 0.202 109 Q C 2.168 178.154 176.000 -0.023 0.000 0.970 109 Q CA 1.265 57.050 55.803 -0.031 0.000 0.855 109 Q CB -0.309 28.409 28.738 -0.035 0.000 0.911 109 Q HN 0.658 nan 8.270 nan 0.000 0.438 110 G N 1.270 110.057 108.800 -0.022 0.000 2.394 110 G HA2 -0.237 3.723 3.960 0.000 0.000 0.214 110 G HA3 -0.237 3.723 3.960 0.000 0.000 0.214 110 G C 1.398 176.288 174.900 -0.016 0.000 1.176 110 G CA 0.477 45.566 45.100 -0.018 0.000 0.786 110 G HN 0.259 nan 8.290 nan 0.000 0.533 111 L N 0.321 121.534 121.223 -0.016 0.000 2.051 111 L HA -0.016 4.324 4.340 0.000 0.000 0.214 111 L C 2.266 179.130 176.870 -0.011 0.000 1.076 111 L CA 1.669 56.501 54.840 -0.013 0.000 0.758 111 L CB -0.202 41.850 42.059 -0.012 0.000 0.890 111 L HN 0.215 nan 8.230 nan 0.000 0.433 112 L N -0.982 120.235 121.223 -0.011 0.000 2.607 112 L HA 0.108 4.448 4.340 0.000 0.000 0.228 112 L C 1.008 177.875 176.870 -0.006 0.000 1.123 112 L CA -0.255 54.581 54.840 -0.006 0.000 0.890 112 L CB -0.392 41.664 42.059 -0.005 0.000 1.103 112 L HN 0.131 nan 8.230 nan 0.000 0.468 113 K N 1.299 121.694 120.400 -0.009 0.000 2.469 113 K HA -0.033 4.287 4.320 0.000 0.000 0.274 113 K C -0.149 176.448 176.600 -0.005 0.000 0.983 113 K CA -0.365 55.917 56.287 -0.008 0.000 0.974 113 K CB 0.550 33.044 32.500 -0.011 0.000 0.913 113 K HN -0.068 nan 8.250 nan 0.000 0.493 114 D N 1.948 122.346 120.400 -0.003 0.000 2.506 114 D HA 0.004 4.644 4.640 0.000 0.000 0.234 114 D C 1.095 177.393 176.300 -0.002 0.000 1.143 114 D CA 1.874 55.874 54.000 -0.001 0.000 0.871 114 D CB 0.755 41.555 40.800 0.001 0.000 1.190 114 D HN 0.846 nan 8.370 nan 0.000 0.459 115 G N 2.401 111.201 108.800 -0.001 0.000 2.253 115 G HA2 -0.290 3.670 3.960 0.000 0.000 0.251 115 G HA3 -0.290 3.670 3.960 0.000 0.000 0.251 115 G C 0.612 175.506 174.900 -0.011 0.000 0.998 115 G CA -0.024 45.074 45.100 -0.003 0.000 0.621 115 G HN 0.526 nan 8.290 nan 0.000 0.524 116 N N 1.508 120.200 118.700 -0.012 0.000 2.467 116 N HA 0.431 5.171 4.740 0.000 0.000 0.262 116 N C -0.893 174.602 175.510 -0.026 0.000 1.234 116 N CA -1.373 51.665 53.050 -0.020 0.000 0.952 116 N CB 0.760 39.237 38.487 -0.017 0.000 1.158 116 N HN 0.016 nan 8.380 nan 0.000 0.463 117 P HA -0.193 nan 4.420 nan 0.000 0.216 117 P C 1.323 178.599 177.300 -0.040 0.000 1.167 117 P CA 1.496 64.561 63.100 -0.059 0.000 0.933 117 P CB 0.192 31.851 31.700 -0.068 0.000 0.793 118 I N -0.369 120.185 120.570 -0.026 0.000 2.142 118 I HA -0.153 4.017 4.170 0.000 0.000 0.240 118 I C -0.383 175.734 176.117 0.001 0.000 1.078 118 I CA 1.879 63.172 61.300 -0.011 0.000 1.343 118 I CB -2.114 35.881 38.000 -0.007 0.000 1.046 118 I HN 0.111 nan 8.210 nan 0.000 0.405 119 P HA -0.080 nan 4.420 nan 0.000 0.220 119 P C 1.527 178.836 177.300 0.015 0.000 1.148 119 P CA 1.393 64.499 63.100 0.009 0.000 0.803 119 P CB 0.076 31.780 31.700 0.006 0.000 0.782 120 S N 0.258 115.963 115.700 0.010 0.000 2.377 120 S HA 0.040 4.510 4.470 0.000 0.000 0.223 120 S C 2.255 176.876 174.600 0.035 0.000 1.030 120 S CA 1.007 59.219 58.200 0.020 0.000 0.970 120 S CB -0.819 62.387 63.200 0.010 0.000 0.830 120 S HN 0.179 nan 8.310 nan 0.000 0.473 121 A N 1.823 124.660 122.820 0.028 0.000 1.877 121 A HA -0.055 4.265 4.320 0.000 0.000 0.216 121 A C 2.056 179.669 177.584 0.048 0.000 1.186 121 A CA 1.250 53.318 52.037 0.051 0.000 0.620 121 A CB -0.787 18.232 19.000 0.032 0.000 0.822 121 A HN 0.461 nan 8.150 nan 0.000 0.443 122 I N -0.149 120.441 120.570 0.034 0.000 2.179 122 I HA -0.286 3.884 4.170 0.000 0.000 0.242 122 I C 2.870 179.009 176.117 0.036 0.000 1.088 122 I CA 1.189 62.509 61.300 0.033 0.000 1.357 122 I CB -0.347 37.671 38.000 0.031 0.000 1.051 122 I HN 0.343 nan 8.210 nan 0.000 0.409 123 A N 0.379 123.221 122.820 0.037 0.000 2.125 123 A HA 0.049 4.369 4.320 0.000 0.000 0.219 123 A C 2.062 179.669 177.584 0.039 0.000 1.156 123 A CA 1.604 53.663 52.037 0.038 0.000 0.671 123 A CB -0.509 18.511 19.000 0.035 0.000 0.794 123 A HN 0.458 nan 8.150 nan 0.000 0.459 124 A N -1.395 121.451 122.820 0.043 0.000 2.535 124 A HA 0.376 4.696 4.320 0.000 0.000 0.273 124 A C 0.706 178.310 177.584 0.034 0.000 1.267 124 A CA 0.166 52.229 52.037 0.043 0.000 0.940 124 A CB -0.270 18.767 19.000 0.061 0.000 1.101 124 A HN 0.362 nan 8.150 nan 0.000 0.521 125 N N -0.065 118.652 118.700 0.028 0.000 2.714 125 N HA -0.137 4.603 4.740 0.000 0.000 0.250 125 N C -0.271 175.252 175.510 0.022 0.000 1.117 125 N CA 1.254 54.312 53.050 0.014 0.000 0.719 125 N CB -1.159 37.327 38.487 -0.001 0.000 1.081 125 N HN 0.510 nan 8.380 nan 0.000 0.557 126 S N -1.763 113.965 115.700 0.047 0.000 2.726 126 S HA 0.876 5.346 4.470 0.000 0.000 0.308 126 S C 0.863 175.515 174.600 0.085 0.000 1.115 126 S CA -0.177 58.067 58.200 0.074 0.000 0.965 126 S CB 2.343 65.622 63.200 0.133 0.000 1.145 126 S HN 0.371 nan 8.310 nan 0.000 0.532 127 G N -0.158 108.713 108.800 0.118 0.000 2.990 127 G HA2 0.634 4.594 3.960 0.000 0.000 0.208 127 G HA3 0.634 4.594 3.960 0.000 0.000 0.208 127 G C -0.822 174.159 174.900 0.135 0.000 1.334 127 G CA -0.623 44.535 45.100 0.097 0.000 1.024 127 G HN 0.492 nan 8.290 nan 0.000 0.574 128 I N 0.398 121.015 120.570 0.079 0.000 2.612 128 I HA 0.489 4.659 4.170 0.000 0.000 0.295 128 I C -0.102 176.078 176.117 0.106 0.000 1.011 128 I CA -0.438 60.865 61.300 0.006 0.000 1.326 128 I CB 0.663 38.646 38.000 -0.028 0.000 1.427 128 I HN 0.684 nan 8.210 nan 0.000 0.537 129 Y N 0.000 120.300 120.300 -0.000 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 38.459 38.460 -0.001 0.000 1.050 129 Y HN 0.000 nan 8.280 nan 0.000 0.758