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 2izm_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 0.000 177.634 177.584 0.084 0.000 1.274 1 A CA 0.000 52.073 52.037 0.061 0.000 0.836 1 A CB 0.000 19.032 19.000 0.054 0.000 0.831 2 S N -0.160 115.600 115.700 0.100 0.000 2.535 2 S HA 0.556 5.026 4.470 0.000 0.000 0.272 2 S C -0.504 174.193 174.600 0.163 0.000 1.149 2 S CA 0.098 58.385 58.200 0.145 0.000 0.888 2 S CB 1.013 64.308 63.200 0.159 0.000 1.110 2 S HN 1.536 nan 8.310 nan 0.000 0.463 3 N N 2.272 121.100 118.700 0.213 0.000 2.177 3 N HA 0.128 4.868 4.740 0.000 0.000 0.218 3 N C -0.421 175.325 175.510 0.393 0.000 1.182 3 N CA -0.194 52.993 53.050 0.229 0.000 0.882 3 N CB -0.034 38.559 38.487 0.176 0.000 1.052 3 N HN 0.397 nan 8.380 nan 0.000 0.519 4 F N 3.146 123.209 119.950 0.188 0.000 2.560 4 F HA 0.422 4.949 4.527 0.000 0.000 0.338 4 F C 0.064 175.987 175.800 0.205 0.000 1.201 4 F CA -0.866 57.230 58.000 0.161 0.000 1.291 4 F CB -0.626 38.358 39.000 -0.027 0.000 1.627 4 F HN 0.027 nan 8.300 nan 0.000 0.588 5 T N -0.567 114.157 114.554 0.282 0.000 2.883 5 T HA 0.352 4.702 4.350 0.000 0.000 0.284 5 T C -0.403 174.492 174.700 0.324 0.000 1.041 5 T CA -0.936 61.261 62.100 0.161 0.000 1.007 5 T CB 1.570 70.528 68.868 0.151 0.000 1.220 5 T HN 0.395 nan 8.240 nan 0.000 0.552 6 Q N 0.476 120.374 119.800 0.164 0.000 2.352 6 Q HA 0.509 4.849 4.340 0.000 0.000 0.260 6 Q C -1.265 174.842 176.000 0.179 0.000 0.976 6 Q CA -0.612 55.264 55.803 0.121 0.000 0.881 6 Q CB 0.196 28.945 28.738 0.018 0.000 1.235 6 Q HN 0.660 nan 8.270 nan 0.000 0.419 7 F N -0.032 119.888 119.950 -0.050 0.000 2.668 7 F HA 0.535 5.062 4.527 -0.000 0.000 0.309 7 F C -1.768 173.957 175.800 -0.123 0.000 1.117 7 F CA -1.337 56.602 58.000 -0.101 0.000 0.951 7 F CB 0.720 39.625 39.000 -0.159 0.000 1.323 7 F HN 0.139 nan 8.300 nan 0.000 0.451 8 V N 3.732 123.698 119.914 0.086 0.000 2.427 8 V HA 0.098 4.218 4.120 0.000 0.000 0.268 8 V C 0.668 176.781 176.094 0.032 0.000 1.046 8 V CA -0.078 62.198 62.300 -0.039 0.000 0.970 8 V CB 0.735 32.548 31.823 -0.015 0.000 1.001 8 V HN 0.911 nan 8.190 nan 0.000 0.476 9 L N 6.640 127.762 121.223 -0.169 0.000 2.168 9 L HA 0.257 4.597 4.340 0.000 0.000 0.203 9 L C 0.649 177.472 176.870 -0.078 0.000 1.078 9 L CA 1.639 56.428 54.840 -0.086 0.000 0.780 9 L CB 0.536 42.448 42.059 -0.246 0.000 0.939 9 L HN 0.439 nan 8.230 nan 0.000 0.451 10 V N 1.054 120.873 119.914 -0.158 0.000 2.444 10 V HA 0.343 4.463 4.120 0.000 0.000 0.294 10 V C -1.177 174.859 176.094 -0.096 0.000 1.022 10 V CA -0.901 61.329 62.300 -0.117 0.000 0.850 10 V CB 1.366 33.089 31.823 -0.167 0.000 0.992 10 V HN 0.080 nan 8.190 nan 0.000 0.426 11 D N 4.210 124.579 120.400 -0.053 0.000 2.373 11 D HA 0.261 4.901 4.640 0.000 0.000 0.227 11 D C -0.468 175.812 176.300 -0.034 0.000 1.091 11 D CA -0.283 53.691 54.000 -0.042 0.000 0.840 11 D CB 0.862 41.647 40.800 -0.026 0.000 1.060 11 D HN 0.448 nan 8.370 nan 0.000 0.502 12 N N 3.311 121.988 118.700 -0.038 0.000 3.012 12 N HA 0.363 5.103 4.740 0.000 0.000 0.270 12 N C 0.852 176.348 175.510 -0.023 0.000 1.469 12 N CA -0.069 52.965 53.050 -0.027 0.000 0.928 12 N CB 1.067 39.536 38.487 -0.029 0.000 1.219 12 N HN 0.750 nan 8.380 nan 0.000 0.492 13 G N 1.497 110.286 108.800 -0.019 0.000 2.556 13 G HA2 -0.351 3.609 3.960 0.000 0.000 0.283 13 G HA3 -0.351 3.609 3.960 0.000 0.000 0.283 13 G C 0.846 175.734 174.900 -0.020 0.000 1.177 13 G CA 0.283 45.373 45.100 -0.016 0.000 0.978 13 G HN 0.518 nan 8.290 nan 0.000 0.554 14 G N -0.834 107.955 108.800 -0.019 0.000 2.673 14 G HA2 0.490 4.450 3.960 0.000 0.000 0.208 14 G HA3 0.490 4.450 3.960 0.000 0.000 0.208 14 G C 0.810 175.694 174.900 -0.026 0.000 1.128 14 G CA 1.916 47.003 45.100 -0.021 0.000 0.805 14 G HN 1.891 nan 8.290 nan 0.000 0.526 15 T N -3.457 111.082 114.554 -0.025 0.000 2.861 15 T HA 0.563 4.913 4.350 0.000 0.000 0.287 15 T C 0.598 175.279 174.700 -0.030 0.000 1.003 15 T CA 0.218 62.301 62.100 -0.028 0.000 0.977 15 T CB 1.999 70.854 68.868 -0.022 0.000 0.996 15 T HN 1.213 nan 8.240 nan 0.000 0.448 16 G N 1.794 110.571 108.800 -0.039 0.000 2.205 16 G HA2 -0.135 3.825 3.960 0.000 0.000 0.180 16 G HA3 -0.135 3.825 3.960 0.000 0.000 0.180 16 G C -0.451 174.411 174.900 -0.063 0.000 1.004 16 G CA -0.486 44.590 45.100 -0.040 0.000 0.670 16 G HN 0.824 nan 8.290 nan 0.000 0.496 17 D N 0.768 121.125 120.400 -0.071 0.000 2.458 17 D HA 0.407 5.047 4.640 0.000 0.000 0.243 17 D C 0.590 176.800 176.300 -0.150 0.000 1.146 17 D CA 0.234 54.174 54.000 -0.099 0.000 0.877 17 D CB 1.687 42.439 40.800 -0.080 0.000 1.176 17 D HN 0.164 nan 8.370 nan 0.000 0.461 18 V N 3.363 123.140 119.914 -0.228 0.000 2.364 18 V HA 0.246 4.366 4.120 0.000 0.000 0.272 18 V C 0.553 176.449 176.094 -0.330 0.000 1.036 18 V CA -0.250 61.834 62.300 -0.360 0.000 0.880 18 V CB 1.296 32.696 31.823 -0.704 0.000 0.991 18 V HN 0.491 nan 8.190 nan 0.000 0.460 19 T N 4.757 119.148 114.554 -0.271 0.000 2.823 19 T HA 0.541 4.891 4.350 0.000 0.000 0.279 19 T C -0.418 174.107 174.700 -0.292 0.000 0.998 19 T CA -0.292 61.648 62.100 -0.267 0.000 0.994 19 T CB 1.855 70.621 68.868 -0.171 0.000 0.960 19 T HN 0.339 nan 8.240 nan 0.000 0.448 20 V N 2.635 122.292 119.914 -0.428 0.000 2.513 20 V HA 0.825 4.945 4.120 0.000 0.000 0.299 20 V C -0.190 175.769 176.094 -0.226 0.000 1.035 20 V CA -0.496 61.586 62.300 -0.364 0.000 0.889 20 V CB 1.493 32.965 31.823 -0.585 0.000 0.988 20 V HN 1.085 nan 8.190 nan 0.000 0.440 21 A N 7.124 129.926 122.820 -0.030 0.000 2.380 21 A HA 0.941 5.261 4.320 0.000 0.000 0.315 21 A C -2.904 174.679 177.584 -0.002 0.000 1.101 21 A CA -2.060 49.989 52.037 0.020 0.000 0.771 21 A CB 1.742 20.713 19.000 -0.047 0.000 1.287 21 A HN 0.638 nan 8.150 nan 0.000 0.436 22 P HA 0.031 nan 4.420 nan 0.000 0.264 22 P C 0.640 177.769 177.300 -0.285 0.000 1.183 22 P CA 0.918 63.563 63.100 -0.759 0.000 0.763 22 P CB 0.916 31.736 31.700 -1.465 0.000 0.807 23 S N 1.477 117.120 115.700 -0.096 0.000 2.691 23 S HA 0.162 4.632 4.470 0.000 0.000 0.258 23 S C 0.205 174.863 174.600 0.097 0.000 1.078 23 S CA -0.113 58.096 58.200 0.016 0.000 1.000 23 S CB -0.040 63.179 63.200 0.032 0.000 0.942 23 S HN 0.552 nan 8.310 nan 0.000 0.521 24 N N -0.800 118.004 118.700 0.175 0.000 2.710 24 N HA 0.319 5.059 4.740 0.000 0.000 0.257 24 N C -2.298 173.283 175.510 0.117 0.000 1.140 24 N CA -0.508 52.633 53.050 0.150 0.000 0.953 24 N CB 1.463 40.002 38.487 0.086 0.000 1.664 24 N HN 0.270 nan 8.380 nan 0.000 0.497 25 F N 2.571 122.441 119.950 -0.133 0.000 2.627 25 F HA 0.503 5.030 4.527 -0.000 0.000 0.344 25 F C -0.843 174.848 175.800 -0.181 0.000 1.505 25 F CA -0.496 57.314 58.000 -0.316 0.000 1.111 25 F CB 0.476 39.115 39.000 -0.602 0.000 1.585 25 F HN 0.508 nan 8.300 nan 0.000 0.582 26 A N 1.610 124.508 122.820 0.130 0.000 2.305 26 A HA 0.449 4.769 4.320 0.000 0.000 0.322 26 A C 0.276 177.882 177.584 0.037 0.000 1.187 26 A CA -0.441 51.612 52.037 0.027 0.000 0.825 26 A CB 0.335 19.349 19.000 0.023 0.000 1.164 26 A HN 0.778 nan 8.150 nan 0.000 0.498 27 N N 0.648 119.334 118.700 -0.023 0.000 2.725 27 N HA -0.166 4.574 4.740 0.000 0.000 0.251 27 N C 0.801 176.327 175.510 0.026 0.000 1.031 27 N CA 1.921 54.963 53.050 -0.012 0.000 0.720 27 N CB -1.206 37.283 38.487 0.004 0.000 0.930 27 N HN 2.053 nan 8.380 nan 0.000 0.543 28 G N -2.264 106.556 108.800 0.033 0.000 2.187 28 G HA2 -0.290 3.670 3.960 0.000 0.000 0.261 28 G HA3 -0.290 3.670 3.960 0.000 0.000 0.261 28 G C -0.033 175.012 174.900 0.243 0.000 1.000 28 G CA 0.470 45.667 45.100 0.162 0.000 0.718 28 G HN 0.590 nan 8.290 nan 0.000 0.519 29 V N 0.472 120.523 119.914 0.228 0.000 2.376 29 V HA 0.750 4.870 4.120 0.000 0.000 0.287 29 V C 0.584 176.627 176.094 -0.085 0.000 1.015 29 V CA -0.558 61.788 62.300 0.076 0.000 0.834 29 V CB 1.351 33.213 31.823 0.065 0.000 1.001 29 V HN 1.002 nan 8.190 nan 0.000 0.428 30 A N 4.186 126.739 122.820 -0.445 0.000 2.366 30 A HA 0.664 4.984 4.320 0.000 0.000 0.272 30 A C -0.027 177.340 177.584 -0.362 0.000 1.135 30 A CA -0.228 51.253 52.037 -0.927 0.000 0.804 30 A CB 0.490 18.651 19.000 -1.398 0.000 1.064 30 A HN 0.867 nan 8.150 nan 0.000 0.499 31 E N 2.653 122.692 120.200 -0.269 0.000 2.248 31 E HA 0.456 4.806 4.350 0.000 0.000 0.267 31 E C -1.606 175.022 176.600 0.047 0.000 0.877 31 E CA -0.564 55.860 56.400 0.041 0.000 0.759 31 E CB 1.166 30.911 29.700 0.076 0.000 1.182 31 E HN 0.745 nan 8.360 nan 0.000 0.418 32 W N 5.325 126.713 121.300 0.147 0.000 2.656 32 W HA 0.487 5.147 4.660 -0.000 0.000 0.327 32 W C -0.711 175.812 176.519 0.008 0.000 1.041 32 W CA -0.741 56.637 57.345 0.055 0.000 1.229 32 W CB 1.694 31.180 29.460 0.042 0.000 1.397 32 W HN 0.383 nan 8.180 nan 0.000 0.479 33 I N 2.174 122.849 120.570 0.174 0.000 2.730 33 I HA 0.185 4.355 4.170 0.000 0.000 0.298 33 I C 0.560 176.702 176.117 0.042 0.000 1.089 33 I CA -0.807 60.554 61.300 0.101 0.000 1.041 33 I CB 1.829 39.873 38.000 0.073 0.000 1.235 33 I HN 0.290 nan 8.210 nan 0.000 0.423 34 S N 3.062 118.787 115.700 0.043 0.000 2.645 34 S HA 0.429 4.899 4.470 0.000 0.000 0.266 34 S C 0.299 174.902 174.600 0.006 0.000 1.258 34 S CA -0.421 57.775 58.200 -0.006 0.000 0.990 34 S CB 1.607 64.814 63.200 0.013 0.000 0.967 34 S HN 0.614 nan 8.310 nan 0.000 0.556 35 S N 1.032 116.722 115.700 -0.017 0.000 2.608 35 S HA 0.387 4.857 4.470 0.000 0.000 0.261 35 S C 0.325 174.925 174.600 0.000 0.000 1.314 35 S CA -0.127 58.066 58.200 -0.011 0.000 0.992 35 S CB -0.716 62.469 63.200 -0.024 0.000 0.935 35 S HN 0.870 nan 8.310 nan 0.000 0.564 36 N N -0.370 118.329 118.700 -0.003 0.000 6.932 36 N HA -0.179 4.561 4.740 0.000 0.000 0.423 36 N C -0.852 174.659 175.510 0.001 0.000 0.940 36 N CA 0.776 53.825 53.050 -0.002 0.000 1.283 36 N CB -1.224 37.261 38.487 -0.003 0.000 0.827 36 N HN 0.683 nan 8.380 nan 0.000 0.267 37 S N 0.931 116.629 115.700 -0.003 0.000 3.298 37 S HA -0.158 4.312 4.470 0.000 0.000 0.389 37 S C 1.533 176.131 174.600 -0.003 0.000 1.186 37 S CA 0.600 58.797 58.200 -0.005 0.000 1.034 37 S CB 0.505 63.698 63.200 -0.013 0.000 0.735 37 S HN 0.547 nan 8.310 nan 0.000 0.510 38 R N 3.944 124.445 120.500 0.002 0.000 2.127 38 R HA -0.138 4.202 4.340 0.000 0.000 0.238 38 R C 2.272 178.570 176.300 -0.003 0.000 1.134 38 R CA 2.203 58.307 56.100 0.007 0.000 0.975 38 R CB -1.002 29.306 30.300 0.013 0.000 0.865 38 R HN 0.745 nan 8.270 nan 0.000 0.447 39 S N -0.531 115.163 115.700 -0.011 0.000 2.419 39 S HA -0.153 4.317 4.470 0.000 0.000 0.233 39 S C 1.247 175.816 174.600 -0.052 0.000 1.016 39 S CA 1.103 59.289 58.200 -0.023 0.000 0.974 39 S CB -0.172 63.016 63.200 -0.021 0.000 0.786 39 S HN 0.583 nan 8.310 nan 0.000 0.492 40 Q N 0.695 120.462 119.800 -0.055 0.000 2.172 40 Q HA 0.552 4.892 4.340 0.000 0.000 0.217 40 Q C 0.049 176.003 176.000 -0.077 0.000 0.832 40 Q CA -0.149 55.599 55.803 -0.091 0.000 1.010 40 Q CB 0.901 29.594 28.738 -0.075 0.000 1.133 40 Q HN 0.623 nan 8.270 nan 0.000 0.489 41 A N 0.356 123.152 122.820 -0.041 0.000 2.302 41 A HA 0.476 4.796 4.320 0.000 0.000 0.285 41 A C -1.025 176.559 177.584 0.000 0.000 1.105 41 A CA -0.345 51.708 52.037 0.027 0.000 0.816 41 A CB 0.315 19.341 19.000 0.043 0.000 1.067 41 A HN 0.204 nan 8.150 nan 0.000 0.489 42 Y N 0.763 121.029 120.300 -0.056 0.000 2.309 42 Y HA 0.416 4.966 4.550 0.000 0.000 0.327 42 Y C 0.741 176.630 175.900 -0.019 0.000 1.172 42 Y CA 0.632 58.698 58.100 -0.055 0.000 1.280 42 Y CB 1.017 39.433 38.460 -0.073 0.000 1.234 42 Y HN 0.653 nan 8.280 nan 0.000 0.512 43 K N 2.088 122.566 120.400 0.130 0.000 2.378 43 K HA 0.763 5.083 4.320 0.000 0.000 0.252 43 K C -2.095 174.608 176.600 0.171 0.000 0.931 43 K CA -0.651 55.719 56.287 0.140 0.000 0.794 43 K CB 1.455 34.018 32.500 0.104 0.000 1.181 43 K HN 0.493 nan 8.250 nan 0.000 0.425 44 V N 3.027 123.088 119.914 0.246 0.000 2.569 44 V HA 0.391 4.511 4.120 0.000 0.000 0.301 44 V C -0.569 175.801 176.094 0.460 0.000 1.044 44 V CA -0.704 61.772 62.300 0.294 0.000 0.874 44 V CB 1.770 33.736 31.823 0.239 0.000 1.002 44 V HN 1.011 nan 8.190 nan 0.000 0.424 45 T N 0.760 115.528 114.554 0.356 0.000 2.907 45 T HA 0.783 5.133 4.350 0.000 0.000 0.292 45 T C -0.846 174.051 174.700 0.328 0.000 1.043 45 T CA -0.778 61.533 62.100 0.351 0.000 1.003 45 T CB 1.893 70.884 68.868 0.205 0.000 1.084 45 T HN 0.864 nan 8.240 nan 0.000 0.483 46 C N 2.515 121.999 119.300 0.306 0.000 2.891 46 C HA 0.894 5.354 4.460 0.000 0.000 0.342 46 C C -0.890 174.177 174.990 0.128 0.000 1.126 46 C CA 0.161 59.331 59.018 0.252 0.000 1.322 46 C CB 0.627 28.593 27.740 0.378 0.000 1.763 46 C HN 1.480 nan 8.230 nan 0.000 0.491 47 S N 3.977 119.748 115.700 0.118 0.000 2.550 47 S HA 0.898 5.368 4.470 0.000 0.000 0.270 47 S C -1.408 173.188 174.600 -0.007 0.000 1.145 47 S CA -0.567 57.666 58.200 0.056 0.000 0.852 47 S CB 1.362 64.592 63.200 0.050 0.000 1.119 47 S HN 1.236 nan 8.310 nan 0.000 0.465 48 V N 1.351 121.208 119.914 -0.094 0.000 2.962 48 V HA 0.921 5.041 4.120 0.000 0.000 0.313 48 V C -0.275 175.715 176.094 -0.174 0.000 1.099 48 V CA -0.983 61.143 62.300 -0.289 0.000 0.971 48 V CB 1.663 33.194 31.823 -0.487 0.000 1.028 48 V HN 1.290 nan 8.190 nan 0.000 0.430 49 R N 1.420 121.807 120.500 -0.187 0.000 2.712 49 R HA 0.619 4.959 4.340 0.000 0.000 0.272 49 R C -1.540 174.695 176.300 -0.107 0.000 1.032 49 R CA -1.002 55.031 56.100 -0.111 0.000 0.874 49 R CB 1.731 31.992 30.300 -0.064 0.000 1.256 49 R HN 0.502 nan 8.270 nan 0.000 0.468 50 Q N 1.215 120.969 119.800 -0.077 0.000 2.389 50 Q HA 0.193 4.533 4.340 0.000 0.000 0.244 50 Q C 0.228 176.201 176.000 -0.046 0.000 1.056 50 Q CA 0.203 55.967 55.803 -0.065 0.000 0.908 50 Q CB 1.325 30.029 28.738 -0.057 0.000 1.273 50 Q HN 0.769 nan 8.270 nan 0.000 0.471 51 S N 1.375 117.051 115.700 -0.039 0.000 2.414 51 S HA 0.041 4.511 4.470 0.000 0.000 0.227 51 S C 0.808 175.400 174.600 -0.014 0.000 1.022 51 S CA 0.567 58.755 58.200 -0.021 0.000 0.958 51 S CB -0.036 63.158 63.200 -0.010 0.000 0.797 51 S HN 0.613 nan 8.310 nan 0.000 0.493 52 S N -0.608 115.082 115.700 -0.017 0.000 2.819 52 S HA 0.805 5.275 4.470 0.000 0.000 0.299 52 S C 0.930 175.518 174.600 -0.020 0.000 1.192 52 S CA -0.346 57.848 58.200 -0.010 0.000 0.847 52 S CB 0.737 63.938 63.200 0.003 0.000 1.224 52 S HN 0.444 nan 8.310 nan 0.000 0.537 53 A N 0.470 123.284 122.820 -0.011 0.000 1.933 53 A HA -0.025 4.295 4.320 0.000 0.000 0.218 53 A C 1.956 179.513 177.584 -0.045 0.000 1.175 53 A CA 1.645 53.671 52.037 -0.019 0.000 0.628 53 A CB -0.938 18.064 19.000 0.003 0.000 0.814 53 A HN 0.783 nan 8.150 nan 0.000 0.444 54 Q N -0.828 118.954 119.800 -0.030 0.000 2.247 54 Q HA 0.158 4.498 4.340 0.000 0.000 0.211 54 Q C -0.675 175.270 176.000 -0.092 0.000 0.861 54 Q CA -0.174 55.579 55.803 -0.083 0.000 0.949 54 Q CB 0.364 29.137 28.738 0.058 0.000 1.115 54 Q HN 0.498 nan 8.270 nan 0.000 0.507 55 N N 1.147 119.819 118.700 -0.046 0.000 2.272 55 N HA 0.386 5.126 4.740 0.000 0.000 0.305 55 N C -0.893 174.591 175.510 -0.042 0.000 1.103 55 N CA -0.410 52.623 53.050 -0.029 0.000 0.791 55 N CB 1.792 40.283 38.487 0.007 0.000 1.356 55 N HN -0.027 nan 8.380 nan 0.000 0.486 56 R N 0.837 121.315 120.500 -0.037 0.000 2.562 56 R HA 0.401 4.741 4.340 0.000 0.000 0.298 56 R C -0.483 175.792 176.300 -0.042 0.000 0.961 56 R CA -0.688 55.370 56.100 -0.071 0.000 0.881 56 R CB 2.404 32.648 30.300 -0.094 0.000 1.159 56 R HN 0.446 nan 8.270 nan 0.000 0.450 57 K N 2.885 123.231 120.400 -0.089 0.000 2.463 57 K HA 0.287 4.607 4.320 0.000 0.000 0.255 57 K C -1.448 175.108 176.600 -0.074 0.000 0.942 57 K CA -0.555 55.722 56.287 -0.017 0.000 0.814 57 K CB 1.011 33.515 32.500 0.008 0.000 1.122 57 K HN 0.398 nan 8.250 nan 0.000 0.425 58 Y N 1.349 121.661 120.300 0.019 0.000 2.310 58 Y HA 0.263 4.813 4.550 0.000 0.000 0.326 58 Y C 0.230 176.149 175.900 0.031 0.000 1.151 58 Y CA -0.137 57.978 58.100 0.026 0.000 1.195 58 Y CB 2.160 40.633 38.460 0.022 0.000 1.210 58 Y HN 0.413 nan 8.280 nan 0.000 0.483 59 T N 5.253 119.912 114.554 0.176 0.000 2.892 59 T HA 0.528 4.878 4.350 0.000 0.000 0.311 59 T C -0.543 174.243 174.700 0.142 0.000 1.033 59 T CA -0.470 61.707 62.100 0.128 0.000 0.991 59 T CB -0.055 68.864 68.868 0.085 0.000 0.981 59 T HN 0.351 nan 8.240 nan 0.000 0.457 60 I N 3.200 123.850 120.570 0.132 0.000 2.441 60 I HA 0.501 4.671 4.170 0.000 0.000 0.295 60 I C 0.058 176.245 176.117 0.118 0.000 0.994 60 I CA -0.787 60.589 61.300 0.127 0.000 1.144 60 I CB 1.642 39.696 38.000 0.091 0.000 1.314 60 I HN 0.227 nan 8.210 nan 0.000 0.445 61 K N 5.201 125.684 120.400 0.138 0.000 2.427 61 K HA 0.773 5.093 4.320 0.000 0.000 0.252 61 K C -1.529 175.158 176.600 0.145 0.000 0.931 61 K CA -0.759 55.612 56.287 0.141 0.000 0.793 61 K CB 3.106 35.697 32.500 0.151 0.000 1.211 61 K HN 0.250 nan 8.250 nan 0.000 0.426 62 V N 1.891 121.882 119.914 0.128 0.000 2.789 62 V HA 0.367 4.487 4.120 0.000 0.000 0.311 62 V C -0.904 175.230 176.094 0.066 0.000 1.073 62 V CA -0.863 61.503 62.300 0.110 0.000 0.921 62 V CB 2.159 34.041 31.823 0.098 0.000 1.009 62 V HN 0.749 nan 8.190 nan 0.000 0.426 63 E N 2.083 122.293 120.200 0.017 0.000 2.241 63 E HA 0.571 4.921 4.350 0.000 0.000 0.263 63 E C -1.591 174.889 176.600 -0.201 0.000 0.882 63 E CA -0.487 55.824 56.400 -0.149 0.000 0.769 63 E CB 2.542 32.144 29.700 -0.163 0.000 1.185 63 E HN 0.446 nan 8.360 nan 0.000 0.415 64 V N 5.577 125.334 119.914 -0.261 0.000 2.370 64 V HA 0.387 4.507 4.120 0.000 0.000 0.283 64 V C -2.079 173.728 176.094 -0.479 0.000 1.023 64 V CA -1.622 60.451 62.300 -0.379 0.000 0.857 64 V CB 1.210 32.969 31.823 -0.106 0.000 0.985 64 V HN 0.557 nan 8.190 nan 0.000 0.443 65 P HA 0.410 nan 4.420 nan 0.000 0.287 65 P C -1.297 175.624 177.300 -0.632 0.000 1.270 65 P CA -1.005 61.742 63.100 -0.589 0.000 0.844 65 P CB 1.960 33.343 31.700 -0.529 0.000 1.068 66 K N 2.484 122.402 120.400 -0.803 0.000 2.357 66 K HA 0.267 4.587 4.320 0.000 0.000 0.251 66 K C -0.851 175.406 176.600 -0.571 0.000 1.069 66 K CA -0.754 54.971 56.287 -0.938 0.000 0.994 66 K CB -0.791 30.499 32.500 -2.017 0.000 1.411 66 K HN 0.121 nan 8.250 nan 0.000 0.450 67 V N 3.425 123.125 119.914 -0.357 0.000 2.584 67 V HA 0.307 4.427 4.120 0.000 0.000 0.303 67 V C 0.508 176.489 176.094 -0.189 0.000 1.035 67 V CA 0.880 63.046 62.300 -0.223 0.000 1.172 67 V CB -0.008 31.734 31.823 -0.135 0.000 0.896 67 V HN 0.879 nan 8.190 nan 0.000 0.486 68 A N 4.459 127.189 122.820 -0.149 0.000 2.588 68 A HA 0.849 5.169 4.320 0.000 0.000 0.290 68 A C -0.476 177.067 177.584 -0.069 0.000 1.136 68 A CA -0.635 51.340 52.037 -0.104 0.000 0.681 68 A CB 1.976 20.908 19.000 -0.114 0.000 1.282 68 A HN 0.592 nan 8.150 nan 0.000 0.421 69 T N 1.484 116.011 114.554 -0.045 0.000 2.815 69 T HA 0.493 4.843 4.350 0.000 0.000 0.289 69 T C -0.381 174.307 174.700 -0.021 0.000 1.000 69 T CA -0.192 61.889 62.100 -0.031 0.000 0.958 69 T CB 1.153 70.008 68.868 -0.023 0.000 0.944 69 T HN 0.660 nan 8.240 nan 0.000 0.442 70 Q N 2.045 121.834 119.800 -0.018 0.000 2.230 70 Q HA 0.551 4.891 4.340 0.000 0.000 0.248 70 Q C -1.041 174.956 176.000 -0.005 0.000 0.915 70 Q CA -0.320 55.477 55.803 -0.009 0.000 0.900 70 Q CB 0.860 29.594 28.738 -0.007 0.000 1.229 70 Q HN 0.556 nan 8.270 nan 0.000 0.439 71 T N 2.563 117.117 114.554 -0.001 0.000 2.949 71 T HA 0.458 4.808 4.350 0.000 0.000 0.300 71 T C -1.462 173.240 174.700 0.003 0.000 0.988 71 T CA -0.471 61.630 62.100 0.000 0.000 0.993 71 T CB 1.252 70.120 68.868 0.000 0.000 0.984 71 T HN 0.370 nan 8.240 nan 0.000 0.442 72 V N 2.275 122.190 119.914 0.003 0.000 2.569 72 V HA 0.656 4.776 4.120 0.000 0.000 0.301 72 V C 1.022 177.118 176.094 0.003 0.000 1.044 72 V CA -0.102 62.200 62.300 0.004 0.000 0.874 72 V CB 1.401 33.227 31.823 0.005 0.000 1.002 72 V HN 1.175 nan 8.190 nan 0.000 0.424 73 G N 3.409 112.211 108.800 0.004 0.000 2.175 73 G HA2 -0.024 3.936 3.960 0.000 0.000 0.265 73 G HA3 -0.024 3.936 3.960 0.000 0.000 0.265 73 G C 1.236 176.137 174.900 0.002 0.000 0.979 73 G CA 1.130 46.231 45.100 0.003 0.000 0.663 73 G HN 2.358 nan 8.290 nan 0.000 0.533 74 G N -2.978 105.823 108.800 0.002 0.000 2.238 74 G HA2 0.001 3.961 3.960 0.000 0.000 0.217 74 G HA3 0.001 3.961 3.960 0.000 0.000 0.217 74 G C 0.360 175.260 174.900 0.000 0.000 0.996 74 G CA 0.328 45.429 45.100 0.001 0.000 0.632 74 G HN 1.600 nan 8.290 nan 0.000 0.503 75 V N 2.692 122.606 119.914 0.000 0.000 2.461 75 V HA 0.527 4.647 4.120 0.000 0.000 0.275 75 V C 0.366 176.459 176.094 -0.001 0.000 1.047 75 V CA 0.023 62.322 62.300 -0.000 0.000 0.955 75 V CB 1.284 33.108 31.823 0.000 0.000 0.988 75 V HN 0.553 nan 8.190 nan 0.000 0.471 76 E N 6.002 126.200 120.200 -0.003 0.000 2.171 76 E HA 0.743 5.093 4.350 0.000 0.000 0.271 76 E C -1.449 175.147 176.600 -0.007 0.000 0.916 76 E CA -0.820 55.577 56.400 -0.005 0.000 0.774 76 E CB 2.057 31.754 29.700 -0.006 0.000 1.128 76 E HN 0.505 nan 8.360 nan 0.000 0.403 77 L N 2.891 124.109 121.223 -0.008 0.000 2.354 77 L HA 0.522 4.862 4.340 0.000 0.000 0.269 77 L C -2.435 174.424 176.870 -0.017 0.000 1.005 77 L CA -2.709 52.125 54.840 -0.010 0.000 0.819 77 L CB 2.133 44.187 42.059 -0.008 0.000 1.311 77 L HN 0.415 nan 8.230 nan 0.000 0.423 78 P HA 0.231 nan 4.420 nan 0.000 0.287 78 P C -0.890 176.389 177.300 -0.035 0.000 1.281 78 P CA -0.234 62.848 63.100 -0.029 0.000 0.781 78 P CB 1.293 32.978 31.700 -0.026 0.000 0.903 79 V N 0.366 120.250 119.914 -0.050 0.000 3.105 79 V HA 0.965 5.085 4.120 0.000 0.000 0.311 79 V C -1.139 174.896 176.094 -0.098 0.000 1.287 79 V CA -1.663 60.603 62.300 -0.057 0.000 1.066 79 V CB 1.583 33.383 31.823 -0.039 0.000 1.105 79 V HN 0.409 nan 8.190 nan 0.000 0.462 80 A N -0.321 122.433 122.820 -0.109 0.000 2.273 80 A HA 0.874 5.194 4.320 0.000 0.000 0.315 80 A C 1.007 178.488 177.584 -0.172 0.000 1.256 80 A CA -0.056 51.868 52.037 -0.188 0.000 0.851 80 A CB 1.077 19.968 19.000 -0.181 0.000 1.172 80 A HN 2.079 nan 8.150 nan 0.000 0.508 81 A N 3.245 125.901 122.820 -0.274 0.000 1.908 81 A HA 0.167 4.487 4.320 0.000 0.000 0.218 81 A C 0.852 178.421 177.584 -0.024 0.000 1.181 81 A CA 1.724 53.654 52.037 -0.178 0.000 0.627 81 A CB -0.366 18.466 19.000 -0.279 0.000 0.818 81 A HN 1.449 nan 8.150 nan 0.000 0.445 82 W N -3.696 117.588 121.300 -0.028 0.000 2.982 82 W HA 0.708 5.368 4.660 -0.000 0.000 0.344 82 W C -1.196 175.280 176.519 -0.073 0.000 1.215 82 W CA -1.185 56.151 57.345 -0.015 0.000 1.182 82 W CB 0.427 29.890 29.460 0.004 0.000 1.437 82 W HN -0.081 nan 8.180 nan 0.000 0.570 83 R N 1.023 121.715 120.500 0.320 0.000 2.750 83 R HA 0.524 4.864 4.340 0.000 0.000 0.281 83 R C -0.679 175.626 176.300 0.008 0.000 0.972 83 R CA -0.849 55.232 56.100 -0.033 0.000 0.912 83 R CB 2.579 32.619 30.300 -0.432 0.000 1.187 83 R HN 0.403 nan 8.270 nan 0.000 0.464 84 S N 1.691 117.346 115.700 -0.074 0.000 2.480 84 S HA 0.418 4.888 4.470 0.000 0.000 0.286 84 S C -1.285 173.182 174.600 -0.221 0.000 1.180 84 S CA -0.463 57.743 58.200 0.009 0.000 1.075 84 S CB 0.350 63.617 63.200 0.112 0.000 0.996 84 S HN 0.395 nan 8.310 nan 0.000 0.487 85 Y N 4.234 124.579 120.300 0.077 0.000 2.334 85 Y HA 0.503 5.053 4.550 0.000 0.000 0.336 85 Y C -0.108 175.825 175.900 0.055 0.000 0.960 85 Y CA -0.914 57.223 58.100 0.062 0.000 1.164 85 Y CB 1.146 39.638 38.460 0.053 0.000 1.155 85 Y HN 0.507 nan 8.280 nan 0.000 0.478 86 L N 4.127 125.450 121.223 0.166 0.000 2.289 86 L HA 0.516 4.856 4.340 0.000 0.000 0.285 86 L C -1.068 175.881 176.870 0.131 0.000 1.049 86 L CA -0.558 54.357 54.840 0.124 0.000 0.804 86 L CB 0.966 43.078 42.059 0.089 0.000 1.195 86 L HN 0.644 nan 8.230 nan 0.000 0.428 87 N N 5.192 123.956 118.700 0.106 0.000 2.549 87 N HA 0.627 5.367 4.740 0.000 0.000 0.281 87 N C -1.220 174.333 175.510 0.073 0.000 1.084 87 N CA -0.420 52.687 53.050 0.094 0.000 0.862 87 N CB 1.118 39.657 38.487 0.087 0.000 1.333 87 N HN 0.684 nan 8.380 nan 0.000 0.523 88 M N -0.128 119.515 119.600 0.072 0.000 2.464 88 M HA 0.636 5.116 4.480 0.000 0.000 0.308 88 M C -1.279 175.063 176.300 0.070 0.000 1.127 88 M CA -0.631 54.705 55.300 0.060 0.000 0.913 88 M CB 2.546 35.173 32.600 0.046 0.000 1.689 88 M HN 0.101 nan 8.290 nan 0.000 0.445 89 E N 2.639 122.878 120.200 0.064 0.000 2.224 89 E HA 0.583 4.933 4.350 0.000 0.000 0.265 89 E C -1.884 174.762 176.600 0.077 0.000 0.878 89 E CA -0.908 55.539 56.400 0.078 0.000 0.759 89 E CB 3.202 32.940 29.700 0.063 0.000 1.164 89 E HN 0.643 nan 8.360 nan 0.000 0.414 90 L N 2.416 123.708 121.223 0.115 0.000 2.342 90 L HA 0.375 4.715 4.340 0.000 0.000 0.276 90 L C -0.898 176.067 176.870 0.157 0.000 0.997 90 L CA -0.073 54.831 54.840 0.107 0.000 0.838 90 L CB 1.838 43.933 42.059 0.061 0.000 1.224 90 L HN 0.345 nan 8.230 nan 0.000 0.416 91 T N 6.650 121.266 114.554 0.104 0.000 2.795 91 T HA 0.665 5.015 4.350 0.000 0.000 0.282 91 T C -0.271 174.486 174.700 0.096 0.000 0.980 91 T CA -0.013 62.145 62.100 0.097 0.000 1.012 91 T CB 0.542 69.448 68.868 0.064 0.000 0.936 91 T HN 0.432 nan 8.240 nan 0.000 0.457 92 I N 5.280 125.913 120.570 0.106 0.000 2.512 92 I HA 0.324 4.494 4.170 0.000 0.000 0.287 92 I C -2.482 173.670 176.117 0.058 0.000 1.069 92 I CA -2.640 58.715 61.300 0.093 0.000 1.056 92 I CB 2.468 40.544 38.000 0.127 0.000 1.229 92 I HN 0.330 nan 8.210 nan 0.000 0.429 93 P HA 0.088 nan 4.420 nan 0.000 0.268 93 P C 1.071 178.322 177.300 -0.081 0.000 1.208 93 P CA -0.154 62.967 63.100 0.035 0.000 0.777 93 P CB 0.588 32.406 31.700 0.197 0.000 0.875 94 I N -2.560 117.811 120.570 -0.332 0.000 3.176 94 I HA -0.042 4.128 4.170 0.000 0.000 0.275 94 I C 0.638 176.502 176.117 -0.423 0.000 1.298 94 I CA 1.139 62.199 61.300 -0.399 0.000 1.445 94 I CB -0.758 36.954 38.000 -0.481 0.000 1.075 94 I HN 0.123 nan 8.210 nan 0.000 0.482 95 F N 2.275 122.236 119.950 0.019 0.000 2.797 95 F HA 0.424 4.951 4.527 -0.000 0.000 0.302 95 F C 1.723 177.533 175.800 0.017 0.000 1.130 95 F CA -0.211 57.799 58.000 0.016 0.000 1.387 95 F CB -0.284 38.724 39.000 0.013 0.000 1.107 95 F HN 0.019 nan 8.300 nan 0.000 0.577 96 A N 1.215 124.114 122.820 0.132 0.000 2.454 96 A HA 0.422 4.742 4.320 0.000 0.000 0.260 96 A C 0.727 178.350 177.584 0.065 0.000 1.106 96 A CA -0.115 51.979 52.037 0.096 0.000 0.780 96 A CB -0.249 18.796 19.000 0.075 0.000 1.044 96 A HN 0.291 nan 8.150 nan 0.000 0.498 97 T N 0.514 115.104 114.554 0.060 0.000 2.814 97 T HA 0.214 4.564 4.350 0.000 0.000 0.284 97 T C 0.924 175.644 174.700 0.034 0.000 0.998 97 T CA -0.177 61.950 62.100 0.044 0.000 0.935 97 T CB 0.320 69.213 68.868 0.042 0.000 1.167 97 T HN 0.452 nan 8.240 nan 0.000 0.545 98 N N 0.038 118.754 118.700 0.027 0.000 2.309 98 N HA -0.008 4.732 4.740 0.000 0.000 0.182 98 N C 2.045 177.563 175.510 0.014 0.000 1.018 98 N CA 0.989 54.051 53.050 0.020 0.000 0.876 98 N CB -0.467 38.031 38.487 0.018 0.000 0.972 98 N HN 0.550 nan 8.380 nan 0.000 0.434 99 S N 0.306 116.016 115.700 0.016 0.000 2.371 99 S HA -0.049 4.421 4.470 0.000 0.000 0.224 99 S C 1.110 175.716 174.600 0.011 0.000 1.029 99 S CA 0.791 58.997 58.200 0.011 0.000 0.978 99 S CB -0.105 63.103 63.200 0.013 0.000 0.833 99 S HN 0.351 nan 8.310 nan 0.000 0.466 100 D N 0.997 121.409 120.400 0.020 0.000 2.144 100 D HA -0.040 4.600 4.640 0.000 0.000 0.200 100 D C 1.950 178.258 176.300 0.013 0.000 0.978 100 D CA 0.759 54.772 54.000 0.022 0.000 0.833 100 D CB -0.411 40.412 40.800 0.038 0.000 0.961 100 D HN 0.351 nan 8.370 nan 0.000 0.470 101 C N 0.844 120.151 119.300 0.012 0.000 2.435 101 C HA -0.041 4.419 4.460 0.000 0.000 0.279 101 C C 2.582 177.559 174.990 -0.022 0.000 1.321 101 C CA 0.253 59.269 59.018 -0.003 0.000 1.752 101 C CB -0.697 27.046 27.740 0.005 0.000 1.959 101 C HN 0.384 nan 8.230 nan 0.000 0.500 102 E N 0.223 120.414 120.200 -0.015 0.000 2.150 102 E HA -0.183 4.167 4.350 0.000 0.000 0.193 102 E C 1.939 178.525 176.600 -0.024 0.000 0.985 102 E CA 0.737 57.123 56.400 -0.023 0.000 0.814 102 E CB -0.122 29.569 29.700 -0.015 0.000 0.752 102 E HN 0.458 nan 8.360 nan 0.000 0.466 103 L N 0.688 121.902 121.223 -0.015 0.000 2.072 103 L HA -0.095 4.245 4.340 0.000 0.000 0.205 103 L C 1.943 178.800 176.870 -0.020 0.000 1.079 103 L CA 1.344 56.175 54.840 -0.014 0.000 0.752 103 L CB -0.123 41.933 42.059 -0.005 0.000 0.906 103 L HN 0.127 nan 8.230 nan 0.000 0.436 104 I N -1.743 118.813 120.570 -0.022 0.000 2.264 104 I HA -0.289 3.881 4.170 0.000 0.000 0.248 104 I C 2.246 178.334 176.117 -0.049 0.000 1.111 104 I CA 0.943 62.225 61.300 -0.030 0.000 1.382 104 I CB -0.305 37.676 38.000 -0.031 0.000 1.060 104 I HN 0.066 nan 8.210 nan 0.000 0.418 105 V N 0.691 120.570 119.914 -0.059 0.000 2.379 105 V HA -0.230 3.890 4.120 0.000 0.000 0.245 105 V C 2.385 178.446 176.094 -0.055 0.000 1.044 105 V CA 1.661 63.918 62.300 -0.072 0.000 1.036 105 V CB -0.556 31.218 31.823 -0.081 0.000 0.664 105 V HN 0.366 nan 8.190 nan 0.000 0.453 106 K N 0.304 120.679 120.400 -0.042 0.000 2.097 106 K HA -0.130 4.190 4.320 0.000 0.000 0.206 106 K C 2.268 178.850 176.600 -0.030 0.000 1.049 106 K CA 1.439 57.706 56.287 -0.033 0.000 0.933 106 K CB -0.366 32.119 32.500 -0.025 0.000 0.717 106 K HN 0.475 nan 8.250 nan 0.000 0.442 107 A N 1.254 124.057 122.820 -0.028 0.000 1.930 107 A HA -0.136 4.184 4.320 0.000 0.000 0.217 107 A C 2.101 179.669 177.584 -0.026 0.000 1.175 107 A CA 1.352 53.375 52.037 -0.023 0.000 0.627 107 A CB -0.374 18.614 19.000 -0.019 0.000 0.815 107 A HN 0.174 nan 8.150 nan 0.000 0.443 108 M N -1.006 118.573 119.600 -0.035 0.000 2.200 108 M HA -0.176 4.304 4.480 0.000 0.000 0.265 108 M C 2.365 178.643 176.300 -0.036 0.000 1.066 108 M CA 1.429 56.707 55.300 -0.038 0.000 1.127 108 M CB -0.439 32.129 32.600 -0.054 0.000 1.379 108 M HN 0.497 nan 8.290 nan 0.000 0.420 109 Q N -0.174 119.602 119.800 -0.040 0.000 2.119 109 Q HA -0.061 4.279 4.340 0.000 0.000 0.201 109 Q C 2.209 178.193 176.000 -0.027 0.000 0.972 109 Q CA 1.336 57.117 55.803 -0.036 0.000 0.847 109 Q CB -0.320 28.393 28.738 -0.040 0.000 0.903 109 Q HN 0.653 nan 8.270 nan 0.000 0.433 110 G N 1.141 109.926 108.800 -0.024 0.000 2.403 110 G HA2 -0.212 3.748 3.960 0.000 0.000 0.216 110 G HA3 -0.212 3.748 3.960 0.000 0.000 0.216 110 G C 1.403 176.292 174.900 -0.017 0.000 1.154 110 G CA 0.310 45.399 45.100 -0.020 0.000 0.784 110 G HN 0.256 nan 8.290 nan 0.000 0.538 111 L N 0.047 121.259 121.223 -0.017 0.000 2.191 111 L HA 0.154 4.494 4.340 0.000 0.000 0.212 111 L C 1.908 178.771 176.870 -0.012 0.000 1.103 111 L CA 1.423 56.255 54.840 -0.014 0.000 0.769 111 L CB -0.014 42.037 42.059 -0.013 0.000 0.908 111 L HN 0.179 nan 8.230 nan 0.000 0.438 112 L N -0.875 120.341 121.223 -0.013 0.000 2.857 112 L HA 0.192 4.532 4.340 0.000 0.000 0.249 112 L C 0.715 177.580 176.870 -0.008 0.000 1.172 112 L CA -0.302 54.533 54.840 -0.009 0.000 0.980 112 L CB -0.251 41.804 42.059 -0.008 0.000 1.299 112 L HN 0.068 nan 8.230 nan 0.000 0.535 113 K N 1.276 121.669 120.400 -0.011 0.000 2.355 113 K HA 0.011 4.331 4.320 0.000 0.000 0.270 113 K C -0.252 176.344 176.600 -0.007 0.000 1.003 113 K CA -0.413 55.868 56.287 -0.010 0.000 0.957 113 K CB 0.659 33.151 32.500 -0.012 0.000 0.939 113 K HN -0.063 nan 8.250 nan 0.000 0.482 114 D N 2.069 122.466 120.400 -0.005 0.000 2.493 114 D HA 0.054 4.694 4.640 0.000 0.000 0.240 114 D C 1.025 177.324 176.300 -0.003 0.000 1.142 114 D CA 1.717 55.716 54.000 -0.001 0.000 0.872 114 D CB 0.957 41.758 40.800 0.000 0.000 1.173 114 D HN 0.842 nan 8.370 nan 0.000 0.467 115 G N 2.904 111.704 108.800 -0.001 0.000 2.284 115 G HA2 -0.258 3.702 3.960 0.000 0.000 0.216 115 G HA3 -0.258 3.702 3.960 0.000 0.000 0.216 115 G C 0.593 175.487 174.900 -0.010 0.000 1.009 115 G CA -0.402 44.696 45.100 -0.003 0.000 0.625 115 G HN 0.505 nan 8.290 nan 0.000 0.501 116 N N 2.024 120.717 118.700 -0.012 0.000 2.444 116 N HA 0.410 5.150 4.740 0.000 0.000 0.255 116 N C -0.975 174.521 175.510 -0.024 0.000 1.255 116 N CA -1.088 51.951 53.050 -0.019 0.000 0.933 116 N CB 0.755 39.231 38.487 -0.017 0.000 1.143 116 N HN 0.052 nan 8.380 nan 0.000 0.453 117 P HA -0.190 nan 4.420 nan 0.000 0.216 117 P C 1.304 178.583 177.300 -0.036 0.000 1.167 117 P CA 1.475 64.543 63.100 -0.054 0.000 0.914 117 P CB 0.194 31.856 31.700 -0.062 0.000 0.793 118 I N -0.489 120.067 120.570 -0.023 0.000 2.179 118 I HA -0.132 4.038 4.170 0.000 0.000 0.242 118 I C -0.393 175.726 176.117 0.002 0.000 1.088 118 I CA 1.734 63.029 61.300 -0.009 0.000 1.357 118 I CB -2.066 35.930 38.000 -0.006 0.000 1.051 118 I HN 0.104 nan 8.210 nan 0.000 0.409 119 P HA -0.059 nan 4.420 nan 0.000 0.221 119 P C 1.607 178.916 177.300 0.016 0.000 1.150 119 P CA 1.313 64.420 63.100 0.011 0.000 0.800 119 P CB 0.082 31.786 31.700 0.007 0.000 0.787 120 S N 0.486 116.193 115.700 0.012 0.000 2.368 120 S HA -0.044 4.426 4.470 0.000 0.000 0.224 120 S C 2.261 176.885 174.600 0.040 0.000 1.029 120 S CA 1.290 59.504 58.200 0.023 0.000 0.988 120 S CB -0.920 62.287 63.200 0.013 0.000 0.838 120 S HN 0.194 nan 8.310 nan 0.000 0.462 121 A N 1.625 124.466 122.820 0.035 0.000 1.877 121 A HA -0.041 4.279 4.320 0.000 0.000 0.216 121 A C 2.072 179.686 177.584 0.050 0.000 1.186 121 A CA 1.237 53.309 52.037 0.059 0.000 0.620 121 A CB -0.769 18.256 19.000 0.042 0.000 0.822 121 A HN 0.473 nan 8.150 nan 0.000 0.443 122 I N -0.113 120.478 120.570 0.036 0.000 2.226 122 I HA -0.279 3.891 4.170 0.000 0.000 0.245 122 I C 2.830 178.967 176.117 0.035 0.000 1.100 122 I CA 1.148 62.467 61.300 0.033 0.000 1.374 122 I CB -0.321 37.697 38.000 0.030 0.000 1.057 122 I HN 0.342 nan 8.210 nan 0.000 0.413 123 A N 0.374 123.215 122.820 0.036 0.000 2.172 123 A HA 0.125 4.445 4.320 0.000 0.000 0.216 123 A C 1.980 179.586 177.584 0.037 0.000 1.154 123 A CA 1.513 53.572 52.037 0.037 0.000 0.701 123 A CB -0.440 18.581 19.000 0.034 0.000 0.789 123 A HN 0.442 nan 8.150 nan 0.000 0.465 124 A N -1.279 121.566 122.820 0.041 0.000 2.594 124 A HA 0.402 4.722 4.320 0.000 0.000 0.287 124 A C 0.609 178.211 177.584 0.030 0.000 1.227 124 A CA 0.062 52.122 52.037 0.039 0.000 0.952 124 A CB -0.237 18.795 19.000 0.054 0.000 1.161 124 A HN 0.328 nan 8.150 nan 0.000 0.524 125 N N 0.000 118.715 118.700 0.024 0.000 2.714 125 N HA -0.141 4.599 4.740 0.000 0.000 0.250 125 N C -0.058 175.463 175.510 0.018 0.000 1.117 125 N CA 1.310 54.366 53.050 0.010 0.000 0.719 125 N CB -1.132 37.352 38.487 -0.005 0.000 1.081 125 N HN 0.532 nan 8.380 nan 0.000 0.557 126 S N -1.612 114.115 115.700 0.044 0.000 2.766 126 S HA 0.871 5.341 4.470 0.000 0.000 0.307 126 S C 0.951 175.602 174.600 0.085 0.000 1.121 126 S CA -0.153 58.090 58.200 0.073 0.000 0.980 126 S CB 2.289 65.570 63.200 0.134 0.000 1.159 126 S HN 0.389 nan 8.310 nan 0.000 0.546 127 G N -0.274 108.601 108.800 0.124 0.000 3.217 127 G HA2 0.633 4.593 3.960 0.000 0.000 0.213 127 G HA3 0.633 4.593 3.960 0.000 0.000 0.213 127 G C -0.998 173.986 174.900 0.140 0.000 1.294 127 G CA -0.603 44.558 45.100 0.101 0.000 0.987 127 G HN 0.487 nan 8.290 nan 0.000 0.584 128 I N 0.539 121.159 120.570 0.084 0.000 2.499 128 I HA 0.525 4.695 4.170 0.000 0.000 0.296 128 I C -0.229 175.946 176.117 0.097 0.000 0.992 128 I CA -0.626 60.675 61.300 0.001 0.000 1.297 128 I CB 0.670 38.650 38.000 -0.034 0.000 1.410 128 I HN 0.694 nan 8.210 nan 0.000 0.507 129 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