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 2b2e_1_B DATA FIRST_RESID 1 DATA SEQUENCE ASNFTQFVLV DNGGTGDVTV APSNFANGVA EWISSNSRSQ AYKVTCSVRQ DATA SEQUENCE SSAQNRKYTI KVEVPKVATQ TVGGVELPVA AWRSYLSMKL 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 0.000 177.601 177.584 0.028 0.000 1.274 1 A CA 0.000 52.052 52.037 0.024 0.000 0.836 1 A CB 0.000 19.016 19.000 0.027 0.000 0.831 2 S N -0.782 114.942 115.700 0.039 0.000 2.928 2 S HA 0.200 4.669 4.470 -0.000 0.000 0.282 2 S C -0.498 174.146 174.600 0.074 0.000 0.673 2 S CA 0.313 58.543 58.200 0.049 0.000 0.701 2 S CB -0.752 62.468 63.200 0.034 0.000 0.900 2 S HN 1.606 nan 8.310 nan 0.000 0.587 3 N N 2.716 121.481 118.700 0.108 0.000 2.184 3 N HA 0.130 4.870 4.740 -0.000 0.000 0.206 3 N C 0.097 175.777 175.510 0.284 0.000 1.151 3 N CA -0.383 52.754 53.050 0.144 0.000 0.878 3 N CB 0.214 38.768 38.487 0.113 0.000 1.014 3 N HN 0.363 nan 8.380 nan 0.000 0.512 4 F N 4.210 124.184 119.950 0.039 0.000 2.659 4 F HA 0.241 4.768 4.527 -0.000 0.000 0.360 4 F C 0.256 176.101 175.800 0.075 0.000 1.218 4 F CA -0.764 57.249 58.000 0.022 0.000 1.317 4 F CB -1.159 37.677 39.000 -0.274 0.000 1.697 4 F HN 0.019 nan 8.300 nan 0.000 0.637 5 T N 0.401 115.166 114.554 0.352 0.000 2.910 5 T HA 0.477 4.827 4.350 -0.000 0.000 0.287 5 T C -0.333 174.641 174.700 0.457 0.000 1.050 5 T CA -1.062 61.163 62.100 0.210 0.000 1.011 5 T CB 1.701 70.660 68.868 0.151 0.000 1.195 5 T HN 0.464 nan 8.240 nan 0.000 0.540 6 Q N 0.542 120.516 119.800 0.289 0.000 2.354 6 Q HA 0.563 4.903 4.340 -0.000 0.000 0.244 6 Q C -0.969 175.248 176.000 0.362 0.000 0.969 6 Q CA -0.792 55.213 55.803 0.336 0.000 0.885 6 Q CB 0.345 29.157 28.738 0.124 0.000 1.241 6 Q HN 0.749 nan 8.270 nan 0.000 0.461 7 F N -2.225 117.732 119.950 0.011 0.000 2.711 7 F HA 0.605 5.132 4.527 -0.000 0.000 0.313 7 F C -1.613 174.135 175.800 -0.087 0.000 1.141 7 F CA -1.680 56.285 58.000 -0.057 0.000 0.941 7 F CB 0.642 39.574 39.000 -0.114 0.000 1.349 7 F HN 0.258 nan 8.300 nan 0.000 0.464 8 V N 3.098 122.999 119.914 -0.021 0.000 2.408 8 V HA 0.162 4.282 4.120 -0.000 0.000 0.267 8 V C 0.606 176.601 176.094 -0.165 0.000 1.047 8 V CA -0.178 62.035 62.300 -0.145 0.000 0.937 8 V CB 0.649 32.441 31.823 -0.051 0.000 0.999 8 V HN 0.904 nan 8.190 nan 0.000 0.472 9 L N 6.295 127.304 121.223 -0.358 0.000 2.168 9 L HA 0.274 4.614 4.340 -0.000 0.000 0.203 9 L C 0.731 177.501 176.870 -0.166 0.000 1.078 9 L CA 1.663 56.341 54.840 -0.270 0.000 0.780 9 L CB 0.528 42.348 42.059 -0.399 0.000 0.939 9 L HN 0.445 nan 8.230 nan 0.000 0.451 10 V N 0.985 120.761 119.914 -0.230 0.000 2.378 10 V HA 0.285 4.405 4.120 -0.000 0.000 0.288 10 V C -1.183 174.842 176.094 -0.115 0.000 1.016 10 V CA -0.743 61.464 62.300 -0.155 0.000 0.840 10 V CB 1.199 32.898 31.823 -0.206 0.000 0.994 10 V HN 0.195 nan 8.190 nan 0.000 0.431 11 D N 3.831 124.192 120.400 -0.064 0.000 2.412 11 D HA 0.280 4.920 4.640 -0.000 0.000 0.224 11 D C 0.548 176.828 176.300 -0.033 0.000 1.093 11 D CA -0.141 53.831 54.000 -0.047 0.000 0.850 11 D CB 0.724 41.507 40.800 -0.029 0.000 1.046 11 D HN 0.378 nan 8.370 nan 0.000 0.507 12 N N 3.036 121.715 118.700 -0.035 0.000 2.251 12 N HA 0.213 4.953 4.740 -0.000 0.000 0.217 12 N C 0.096 175.595 175.510 -0.017 0.000 1.124 12 N CA 0.153 53.190 53.050 -0.022 0.000 0.843 12 N CB 0.961 39.436 38.487 -0.020 0.000 1.024 12 N HN 0.674 nan 8.380 nan 0.000 0.501 13 G N 0.460 109.248 108.800 -0.019 0.000 2.694 13 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.247 13 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.247 13 G C 1.012 175.903 174.900 -0.016 0.000 0.989 13 G CA 0.351 45.442 45.100 -0.015 0.000 1.252 13 G HN 0.566 nan 8.290 nan 0.000 0.483 14 G N 1.044 109.833 108.800 -0.018 0.000 4.861 14 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.226 14 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.226 14 G C 1.402 176.290 174.900 -0.021 0.000 1.350 14 G CA 1.936 47.025 45.100 -0.018 0.000 1.018 14 G HN 2.713 nan 8.290 nan 0.000 0.712 15 T N -1.044 113.500 114.554 -0.017 0.000 2.799 15 T HA 0.613 4.963 4.350 -0.000 0.000 0.286 15 T C 1.411 176.100 174.700 -0.019 0.000 0.973 15 T CA 1.172 63.262 62.100 -0.016 0.000 1.035 15 T CB 1.165 70.026 68.868 -0.011 0.000 0.932 15 T HN 2.502 nan 8.240 nan 0.000 0.469 16 G N 3.222 112.009 108.800 -0.021 0.000 2.175 16 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.244 16 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.244 16 G C -0.174 174.700 174.900 -0.043 0.000 0.982 16 G CA -0.026 45.061 45.100 -0.022 0.000 0.641 16 G HN 0.852 nan 8.290 nan 0.000 0.527 17 D N -0.008 120.359 120.400 -0.054 0.000 2.472 17 D HA 0.394 5.034 4.640 -0.000 0.000 0.237 17 D C 0.488 176.711 176.300 -0.127 0.000 1.141 17 D CA 0.348 54.297 54.000 -0.085 0.000 0.875 17 D CB 1.496 42.252 40.800 -0.072 0.000 1.192 17 D HN 0.182 nan 8.370 nan 0.000 0.450 18 V N 2.890 122.682 119.914 -0.204 0.000 2.313 18 V HA 0.225 4.345 4.120 -0.000 0.000 0.278 18 V C 0.357 176.254 176.094 -0.328 0.000 1.017 18 V CA -0.487 61.624 62.300 -0.316 0.000 0.823 18 V CB 1.544 33.004 31.823 -0.606 0.000 1.010 18 V HN 0.469 nan 8.190 nan 0.000 0.443 19 T N 4.590 118.996 114.554 -0.247 0.000 2.837 19 T HA 0.510 4.860 4.350 -0.000 0.000 0.285 19 T C -0.483 174.064 174.700 -0.255 0.000 0.984 19 T CA -0.138 61.814 62.100 -0.246 0.000 1.049 19 T CB 1.718 70.499 68.868 -0.144 0.000 0.947 19 T HN 0.409 nan 8.240 nan 0.000 0.472 20 V N 2.842 122.536 119.914 -0.366 0.000 2.495 20 V HA 0.865 4.985 4.120 -0.000 0.000 0.298 20 V C -0.532 175.521 176.094 -0.069 0.000 1.031 20 V CA -0.503 61.653 62.300 -0.241 0.000 0.871 20 V CB 1.173 32.782 31.823 -0.356 0.000 0.988 20 V HN 1.080 nan 8.190 nan 0.000 0.432 21 A N 8.234 131.124 122.820 0.117 0.000 2.384 21 A HA 0.998 5.318 4.320 -0.000 0.000 0.312 21 A C -2.899 174.781 177.584 0.159 0.000 1.113 21 A CA -2.031 50.127 52.037 0.201 0.000 0.779 21 A CB 1.916 20.942 19.000 0.044 0.000 1.307 21 A HN 0.661 nan 8.150 nan 0.000 0.436 22 P HA 0.035 nan 4.420 nan 0.000 0.264 22 P C 0.343 177.499 177.300 -0.239 0.000 1.183 22 P CA 0.717 63.470 63.100 -0.579 0.000 0.763 22 P CB 1.058 31.866 31.700 -1.486 0.000 0.807 23 S N 0.332 115.983 115.700 -0.082 0.000 2.661 23 S HA 0.197 4.667 4.470 -0.000 0.000 0.275 23 S C 0.289 174.927 174.600 0.063 0.000 1.075 23 S CA -0.247 57.956 58.200 0.005 0.000 1.251 23 S CB 0.023 63.258 63.200 0.057 0.000 1.167 23 S HN 0.493 nan 8.310 nan 0.000 0.648 24 N N -0.372 118.411 118.700 0.139 0.000 2.745 24 N HA 0.508 5.248 4.740 -0.000 0.000 0.256 24 N C -2.106 173.590 175.510 0.309 0.000 1.268 24 N CA -0.608 52.546 53.050 0.174 0.000 0.887 24 N CB 1.497 40.057 38.487 0.122 0.000 1.575 24 N HN 0.074 nan 8.380 nan 0.000 0.496 25 F N 1.058 121.036 119.950 0.047 0.000 2.790 25 F HA 0.566 5.093 4.527 0.000 0.000 0.347 25 F C -0.350 175.436 175.800 -0.023 0.000 1.252 25 F CA -0.376 57.620 58.000 -0.005 0.000 1.109 25 F CB 0.088 39.125 39.000 0.063 0.000 1.205 25 F HN 0.548 nan 8.300 nan 0.000 0.510 26 A N 1.235 124.031 122.820 -0.040 0.000 2.454 26 A HA 0.378 4.698 4.320 -0.000 0.000 0.260 26 A C 0.911 178.378 177.584 -0.195 0.000 1.106 26 A CA 0.481 52.453 52.037 -0.108 0.000 0.780 26 A CB -0.142 18.838 19.000 -0.033 0.000 1.044 26 A HN 0.534 nan 8.150 nan 0.000 0.498 27 N N 1.050 119.606 118.700 -0.239 0.000 2.882 27 N HA -0.200 4.540 4.740 -0.000 0.000 0.249 27 N C 0.886 176.200 175.510 -0.327 0.000 1.079 27 N CA 1.800 54.714 53.050 -0.226 0.000 0.800 27 N CB -1.381 37.024 38.487 -0.137 0.000 1.124 27 N HN 2.083 nan 8.380 nan 0.000 0.557 28 G N -1.262 107.169 108.800 -0.614 0.000 2.168 28 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.263 28 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.263 28 G C 0.061 174.659 174.900 -0.502 0.000 0.977 28 G CA 0.505 45.149 45.100 -0.760 0.000 0.659 28 G HN 0.477 nan 8.290 nan 0.000 0.533 29 V N 1.512 121.208 119.914 -0.363 0.000 2.320 29 V HA 0.661 4.781 4.120 -0.000 0.000 0.265 29 V C 0.982 177.045 176.094 -0.053 0.000 1.048 29 V CA -0.365 61.855 62.300 -0.134 0.000 0.865 29 V CB 0.705 32.488 31.823 -0.066 0.000 1.043 29 V HN 0.956 nan 8.190 nan 0.000 0.474 30 A N 4.587 127.385 122.820 -0.037 0.000 2.477 30 A HA 0.481 4.801 4.320 -0.000 0.000 0.246 30 A C 0.223 177.728 177.584 -0.132 0.000 1.078 30 A CA -0.054 51.812 52.037 -0.285 0.000 0.770 30 A CB 0.283 18.714 19.000 -0.948 0.000 1.011 30 A HN 0.845 nan 8.150 nan 0.000 0.494 31 E N 2.680 122.853 120.200 -0.045 0.000 2.246 31 E HA 0.382 4.732 4.350 -0.000 0.000 0.266 31 E C -1.488 175.236 176.600 0.208 0.000 0.880 31 E CA -0.514 55.996 56.400 0.183 0.000 0.762 31 E CB 1.030 30.838 29.700 0.181 0.000 1.180 31 E HN 0.764 nan 8.360 nan 0.000 0.416 32 W N 5.108 126.595 121.300 0.312 0.000 2.627 32 W HA 0.632 5.292 4.660 -0.000 0.000 0.339 32 W C -0.169 176.431 176.519 0.135 0.000 1.058 32 W CA -0.861 56.627 57.345 0.237 0.000 1.223 32 W CB 1.814 31.440 29.460 0.277 0.000 1.389 32 W HN 0.439 nan 8.180 nan 0.000 0.541 33 I N 1.650 122.397 120.570 0.296 0.000 2.827 33 I HA 0.190 4.360 4.170 -0.000 0.000 0.298 33 I C 0.210 176.397 176.117 0.117 0.000 1.235 33 I CA -0.321 61.091 61.300 0.187 0.000 1.021 33 I CB 2.274 40.360 38.000 0.143 0.000 1.259 33 I HN 0.390 nan 8.210 nan 0.000 0.427 34 S N 3.176 118.945 115.700 0.114 0.000 2.655 34 S HA 0.196 4.666 4.470 -0.000 0.000 0.265 34 S C 0.307 174.944 174.600 0.061 0.000 1.240 34 S CA -0.507 57.735 58.200 0.071 0.000 0.986 34 S CB 1.460 64.748 63.200 0.147 0.000 0.985 34 S HN 0.594 nan 8.310 nan 0.000 0.562 35 S N 1.664 117.385 115.700 0.035 0.000 3.983 35 S HA 0.270 4.740 4.470 -0.000 0.000 0.194 35 S C -0.357 174.262 174.600 0.032 0.000 1.464 35 S CA -0.697 57.518 58.200 0.025 0.000 1.021 35 S CB -1.926 61.277 63.200 0.006 0.000 1.424 35 S HN 0.630 nan 8.310 nan 0.000 0.473 36 N N 0.300 119.027 118.700 0.044 0.000 3.102 36 N HA 0.308 5.048 4.740 -0.000 0.000 0.299 36 N C -0.955 174.568 175.510 0.021 0.000 1.482 36 N CA -0.703 52.367 53.050 0.033 0.000 0.785 36 N CB 1.330 39.846 38.487 0.048 0.000 1.680 36 N HN 0.427 nan 8.380 nan 0.000 0.594 37 S N 0.178 115.880 115.700 0.005 0.000 2.580 37 S HA 0.226 4.696 4.470 -0.000 0.000 0.274 37 S C 1.254 175.858 174.600 0.006 0.000 1.329 37 S CA -0.524 57.676 58.200 -0.001 0.000 1.036 37 S CB 1.434 64.622 63.200 -0.020 0.000 0.919 37 S HN 0.385 nan 8.310 nan 0.000 0.515 38 R N 1.658 122.167 120.500 0.015 0.000 2.133 38 R HA -0.132 4.208 4.340 -0.000 0.000 0.247 38 R C 2.676 178.986 176.300 0.016 0.000 1.151 38 R CA 1.730 57.846 56.100 0.027 0.000 0.971 38 R CB -1.505 28.814 30.300 0.033 0.000 0.866 38 R HN 0.925 nan 8.270 nan 0.000 0.447 39 S N 1.165 116.865 115.700 -0.000 0.000 2.387 39 S HA -0.201 4.269 4.470 -0.000 0.000 0.230 39 S C 1.304 175.885 174.600 -0.032 0.000 1.035 39 S CA 1.692 59.883 58.200 -0.014 0.000 1.014 39 S CB 0.007 63.183 63.200 -0.039 0.000 0.836 39 S HN 0.612 nan 8.310 nan 0.000 0.466 40 Q N -0.065 119.708 119.800 -0.045 0.000 2.215 40 Q HA 0.728 5.068 4.340 -0.000 0.000 0.337 40 Q C -0.314 175.646 176.000 -0.067 0.000 0.887 40 Q CA -0.433 55.328 55.803 -0.069 0.000 1.134 40 Q CB 0.744 29.428 28.738 -0.091 0.000 1.303 40 Q HN 0.437 nan 8.270 nan 0.000 0.421 41 A N 0.685 123.481 122.820 -0.040 0.000 2.322 41 A HA 0.706 5.026 4.320 -0.000 0.000 0.327 41 A C -1.377 176.198 177.584 -0.016 0.000 1.134 41 A CA -0.624 51.427 52.037 0.022 0.000 0.831 41 A CB 0.699 19.743 19.000 0.073 0.000 1.288 41 A HN 0.366 nan 8.150 nan 0.000 0.472 42 Y N 0.649 120.948 120.300 -0.001 0.000 2.316 42 Y HA 0.474 5.024 4.550 -0.000 0.000 0.331 42 Y C 0.598 176.518 175.900 0.033 0.000 1.083 42 Y CA 0.495 58.593 58.100 -0.004 0.000 1.206 42 Y CB 1.062 39.504 38.460 -0.030 0.000 1.195 42 Y HN 0.666 nan 8.280 nan 0.000 0.497 43 K N 2.045 122.553 120.400 0.179 0.000 2.316 43 K HA 0.825 5.145 4.320 -0.000 0.000 0.251 43 K C -1.989 174.745 176.600 0.224 0.000 0.934 43 K CA -0.687 55.718 56.287 0.196 0.000 0.802 43 K CB 1.470 34.064 32.500 0.157 0.000 1.171 43 K HN 0.480 nan 8.250 nan 0.000 0.426 44 V N 2.824 122.926 119.914 0.314 0.000 2.668 44 V HA 0.453 4.573 4.120 -0.000 0.000 0.304 44 V C -0.908 175.494 176.094 0.513 0.000 1.071 44 V CA -0.699 61.812 62.300 0.351 0.000 0.894 44 V CB 1.883 33.890 31.823 0.306 0.000 1.008 44 V HN 1.025 nan 8.190 nan 0.000 0.425 45 T N 0.583 115.372 114.554 0.391 0.000 2.900 45 T HA 0.784 5.134 4.350 -0.000 0.000 0.295 45 T C -0.841 174.058 174.700 0.331 0.000 1.044 45 T CA -0.778 61.550 62.100 0.379 0.000 0.995 45 T CB 1.802 70.813 68.868 0.237 0.000 1.072 45 T HN 0.982 nan 8.240 nan 0.000 0.473 46 C N 2.353 121.847 119.300 0.324 0.000 3.082 46 C HA 0.933 5.393 4.460 -0.000 0.000 0.324 46 C C -0.982 174.112 174.990 0.173 0.000 1.210 46 C CA 0.248 59.424 59.018 0.264 0.000 1.366 46 C CB 0.706 28.651 27.740 0.341 0.000 1.756 46 C HN 1.608 nan 8.230 nan 0.000 0.485 47 S N 3.172 118.955 115.700 0.138 0.000 2.565 47 S HA 0.863 5.333 4.470 -0.000 0.000 0.269 47 S C -1.499 173.083 174.600 -0.029 0.000 1.153 47 S CA -0.561 57.664 58.200 0.042 0.000 0.835 47 S CB 1.161 64.359 63.200 -0.004 0.000 1.122 47 S HN 1.556 nan 8.310 nan 0.000 0.462 48 V N 1.032 120.859 119.914 -0.145 0.000 2.876 48 V HA 0.924 5.044 4.120 -0.000 0.000 0.312 48 V C -0.316 175.644 176.094 -0.223 0.000 1.085 48 V CA -0.930 61.169 62.300 -0.336 0.000 0.945 48 V CB 1.590 33.059 31.823 -0.589 0.000 1.017 48 V HN 1.298 nan 8.190 nan 0.000 0.428 49 R N 1.824 122.194 120.500 -0.215 0.000 2.733 49 R HA 0.542 4.882 4.340 -0.000 0.000 0.272 49 R C -1.453 174.767 176.300 -0.134 0.000 1.029 49 R CA -0.944 55.070 56.100 -0.144 0.000 0.888 49 R CB 2.129 32.368 30.300 -0.101 0.000 1.251 49 R HN 0.626 nan 8.270 nan 0.000 0.464 50 Q N 1.569 121.308 119.800 -0.102 0.000 2.421 50 Q HA 0.160 4.500 4.340 -0.000 0.000 0.242 50 Q C 0.357 176.317 176.000 -0.067 0.000 1.024 50 Q CA -0.126 55.623 55.803 -0.089 0.000 0.891 50 Q CB 1.195 29.884 28.738 -0.081 0.000 1.222 50 Q HN 0.824 nan 8.270 nan 0.000 0.483 51 S N 2.111 117.775 115.700 -0.060 0.000 2.354 51 S HA -0.160 4.310 4.470 -0.000 0.000 0.219 51 S C 1.128 175.708 174.600 -0.033 0.000 1.035 51 S CA 1.256 59.432 58.200 -0.040 0.000 1.037 51 S CB -0.358 62.825 63.200 -0.029 0.000 0.956 51 S HN 0.664 nan 8.310 nan 0.000 0.428 52 S N 0.532 116.213 115.700 -0.032 0.000 2.721 52 S HA 0.840 5.310 4.470 -0.000 0.000 0.296 52 S C 1.127 175.705 174.600 -0.036 0.000 1.093 52 S CA -0.340 57.845 58.200 -0.026 0.000 0.959 52 S CB 0.893 64.084 63.200 -0.014 0.000 1.301 52 S HN 0.617 nan 8.310 nan 0.000 0.550 53 A N -0.367 122.435 122.820 -0.029 0.000 2.072 53 A HA 0.141 4.461 4.320 -0.000 0.000 0.216 53 A C 2.020 179.568 177.584 -0.061 0.000 1.156 53 A CA 0.487 52.501 52.037 -0.038 0.000 0.701 53 A CB -0.541 18.447 19.000 -0.019 0.000 0.816 53 A HN 0.677 nan 8.150 nan 0.000 0.458 54 Q N -0.149 119.623 119.800 -0.047 0.000 2.384 54 Q HA 0.159 4.499 4.340 -0.000 0.000 0.207 54 Q C -0.492 175.451 176.000 -0.095 0.000 0.904 54 Q CA 0.280 56.041 55.803 -0.070 0.000 0.933 54 Q CB 0.348 29.101 28.738 0.025 0.000 1.077 54 Q HN 0.557 nan 8.270 nan 0.000 0.522 55 N N 0.506 119.167 118.700 -0.065 0.000 2.312 55 N HA 0.393 5.133 4.740 -0.000 0.000 0.296 55 N C -0.720 174.751 175.510 -0.064 0.000 1.193 55 N CA -0.467 52.551 53.050 -0.053 0.000 0.773 55 N CB 2.074 40.551 38.487 -0.016 0.000 1.435 55 N HN -0.103 nan 8.380 nan 0.000 0.484 56 R N 0.576 121.041 120.500 -0.060 0.000 2.778 56 R HA 0.464 4.804 4.340 -0.000 0.000 0.277 56 R C -0.576 175.685 176.300 -0.064 0.000 0.977 56 R CA -0.690 55.356 56.100 -0.090 0.000 0.950 56 R CB 2.228 32.462 30.300 -0.110 0.000 1.165 56 R HN 0.444 nan 8.270 nan 0.000 0.474 57 K N 2.550 122.884 120.400 -0.110 0.000 2.601 57 K HA 0.225 4.545 4.320 -0.000 0.000 0.249 57 K C -1.629 174.923 176.600 -0.080 0.000 0.966 57 K CA -0.511 55.754 56.287 -0.038 0.000 0.827 57 K CB 1.090 33.582 32.500 -0.012 0.000 1.178 57 K HN 0.460 nan 8.250 nan 0.000 0.437 58 Y N 1.501 121.804 120.300 0.006 0.000 2.335 58 Y HA 0.182 4.731 4.550 -0.000 0.000 0.331 58 Y C 0.343 176.256 175.900 0.021 0.000 1.094 58 Y CA 0.331 58.439 58.100 0.014 0.000 1.253 58 Y CB 1.750 40.219 38.460 0.015 0.000 1.203 58 Y HN 0.360 nan 8.280 nan 0.000 0.508 59 T N 5.676 120.329 114.554 0.164 0.000 2.815 59 T HA 0.577 4.927 4.350 -0.000 0.000 0.289 59 T C -0.457 174.327 174.700 0.140 0.000 1.000 59 T CA -0.548 61.623 62.100 0.118 0.000 0.958 59 T CB 0.220 69.130 68.868 0.070 0.000 0.944 59 T HN 0.358 nan 8.240 nan 0.000 0.442 60 I N 3.123 123.771 120.570 0.130 0.000 2.465 60 I HA 0.484 4.654 4.170 -0.000 0.000 0.291 60 I C -0.069 176.121 176.117 0.122 0.000 1.014 60 I CA -0.894 60.486 61.300 0.133 0.000 1.093 60 I CB 1.912 39.974 38.000 0.104 0.000 1.267 60 I HN 0.284 nan 8.210 nan 0.000 0.431 61 K N 5.123 125.610 120.400 0.145 0.000 2.378 61 K HA 0.782 5.102 4.320 -0.000 0.000 0.252 61 K C -1.439 175.256 176.600 0.159 0.000 0.931 61 K CA -0.790 55.584 56.287 0.146 0.000 0.794 61 K CB 3.205 35.795 32.500 0.150 0.000 1.181 61 K HN 0.252 nan 8.250 nan 0.000 0.425 62 V N 2.282 122.282 119.914 0.142 0.000 2.638 62 V HA 0.282 4.402 4.120 -0.000 0.000 0.306 62 V C -0.870 175.278 176.094 0.090 0.000 1.052 62 V CA -0.835 61.541 62.300 0.127 0.000 0.885 62 V CB 1.994 33.881 31.823 0.106 0.000 0.999 62 V HN 0.740 nan 8.190 nan 0.000 0.424 63 E N 2.823 123.054 120.200 0.052 0.000 2.176 63 E HA 0.668 5.018 4.350 -0.000 0.000 0.267 63 E C -1.503 175.012 176.600 -0.143 0.000 0.893 63 E CA -0.518 55.821 56.400 -0.103 0.000 0.761 63 E CB 2.523 32.175 29.700 -0.080 0.000 1.133 63 E HN 0.433 nan 8.360 nan 0.000 0.409 64 V N 5.292 125.061 119.914 -0.240 0.000 2.483 64 V HA 0.350 4.470 4.120 -0.000 0.000 0.297 64 V C -2.169 173.720 176.094 -0.342 0.000 1.027 64 V CA -1.886 60.237 62.300 -0.295 0.000 0.855 64 V CB 1.670 33.416 31.823 -0.128 0.000 0.995 64 V HN 0.603 nan 8.190 nan 0.000 0.424 65 P HA 0.196 nan 4.420 nan 0.000 0.274 65 P C -0.911 176.312 177.300 -0.129 0.000 1.231 65 P CA -0.554 62.388 63.100 -0.263 0.000 0.790 65 P CB 1.262 32.778 31.700 -0.307 0.000 0.951 66 K N 1.773 122.186 120.400 0.022 0.000 2.276 66 K HA 0.236 4.556 4.320 -0.000 0.000 0.283 66 K C 0.301 176.995 176.600 0.157 0.000 1.044 66 K CA -0.474 55.851 56.287 0.064 0.000 0.944 66 K CB 0.573 33.097 32.500 0.039 0.000 1.012 66 K HN 0.148 nan 8.250 nan 0.000 0.472 67 V N 3.051 123.027 119.914 0.102 0.000 3.212 67 V HA 0.121 4.241 4.120 -0.000 0.000 0.244 67 V C 0.548 176.727 176.094 0.142 0.000 1.151 67 V CA 0.375 62.745 62.300 0.117 0.000 1.119 67 V CB 0.205 32.075 31.823 0.078 0.000 0.838 67 V HN 0.899 nan 8.190 nan 0.000 0.470 68 A N 1.407 124.293 122.820 0.109 0.000 2.545 68 A HA 0.339 4.659 4.320 -0.000 0.000 0.253 68 A C 1.390 179.074 177.584 0.166 0.000 1.074 68 A CA 1.014 53.108 52.037 0.094 0.000 0.760 68 A CB -0.736 18.288 19.000 0.039 0.000 1.005 68 A HN 1.495 nan 8.150 nan 0.000 0.506 69 T N -0.707 113.936 114.554 0.148 0.000 6.386 69 T HA -0.298 4.052 4.350 -0.000 0.000 0.278 69 T C 0.324 175.166 174.700 0.236 0.000 2.163 69 T CA 1.561 63.770 62.100 0.182 0.000 3.541 69 T CB -2.408 66.581 68.868 0.200 0.000 1.383 69 T HN 1.547 nan 8.240 nan 0.000 1.186 70 Q N 0.980 120.913 119.800 0.220 0.000 2.386 70 Q HA 0.335 4.674 4.340 -0.000 0.000 0.282 70 Q C -0.787 175.183 176.000 -0.050 0.000 1.050 70 Q CA 0.833 56.672 55.803 0.060 0.000 0.918 70 Q CB 0.453 29.232 28.738 0.068 0.000 1.266 70 Q HN 0.558 nan 8.270 nan 0.000 0.423 71 T N 3.784 118.233 114.554 -0.174 0.000 2.893 71 T HA 0.257 4.607 4.350 -0.000 0.000 0.324 71 T C -0.607 174.020 174.700 -0.122 0.000 1.082 71 T CA -0.620 61.407 62.100 -0.122 0.000 0.983 71 T CB 0.844 69.629 68.868 -0.137 0.000 1.005 71 T HN 0.478 nan 8.240 nan 0.000 0.475 72 V N 3.210 123.081 119.914 -0.072 0.000 2.486 72 V HA 0.253 4.373 4.120 -0.000 0.000 0.290 72 V C 1.664 177.721 176.094 -0.062 0.000 0.991 72 V CA 1.240 63.505 62.300 -0.058 0.000 1.142 72 V CB -0.694 31.112 31.823 -0.029 0.000 0.926 72 V HN 1.236 nan 8.190 nan 0.000 0.472 73 G N 3.400 112.157 108.800 -0.071 0.000 2.199 73 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.254 73 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.254 73 G C 0.582 175.434 174.900 -0.081 0.000 0.982 73 G CA 0.048 45.110 45.100 -0.063 0.000 0.632 73 G HN 1.365 nan 8.290 nan 0.000 0.529 74 G N -1.015 107.718 108.800 -0.112 0.000 2.616 74 G HA2 0.551 4.511 3.960 -0.000 0.000 0.268 74 G HA3 0.551 4.511 3.960 -0.000 0.000 0.268 74 G C -0.036 174.773 174.900 -0.152 0.000 1.213 74 G CA 0.204 45.229 45.100 -0.125 0.000 0.926 74 G HN 0.946 nan 8.290 nan 0.000 0.523 75 V N 1.558 121.391 119.914 -0.136 0.000 2.318 75 V HA 0.270 4.390 4.120 -0.000 0.000 0.271 75 V C -0.154 175.833 176.094 -0.179 0.000 1.030 75 V CA -0.403 61.819 62.300 -0.130 0.000 0.844 75 V CB 0.517 32.294 31.823 -0.075 0.000 1.015 75 V HN 0.810 nan 8.190 nan 0.000 0.460 76 E N 6.217 126.247 120.200 -0.283 0.000 2.155 76 E HA 0.645 4.995 4.350 -0.000 0.000 0.264 76 E C -1.566 174.926 176.600 -0.179 0.000 0.886 76 E CA -0.914 55.258 56.400 -0.379 0.000 0.752 76 E CB 2.269 31.359 29.700 -1.016 0.000 1.133 76 E HN 0.244 nan 8.360 nan 0.000 0.414 77 L N 3.128 124.371 121.223 0.032 0.000 2.319 77 L HA 0.565 4.905 4.340 -0.000 0.000 0.267 77 L C -1.952 175.076 176.870 0.262 0.000 1.011 77 L CA -2.371 52.556 54.840 0.144 0.000 0.818 77 L CB 0.607 42.714 42.059 0.080 0.000 1.316 77 L HN 0.622 nan 8.230 nan 0.000 0.432 78 P HA 0.240 nan 4.420 nan 0.000 0.282 78 P C 0.841 178.295 177.300 0.256 0.000 1.249 78 P CA -0.486 62.719 63.100 0.176 0.000 0.806 78 P CB 1.568 33.337 31.700 0.114 0.000 0.984 79 V N 1.978 122.007 119.914 0.193 0.000 2.332 79 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 79 V C 2.557 178.796 176.094 0.242 0.000 1.055 79 V CA 2.518 64.949 62.300 0.219 0.000 1.038 79 V CB -1.792 30.125 31.823 0.157 0.000 0.651 79 V HN 0.746 nan 8.190 nan 0.000 0.450 80 A N -0.283 122.648 122.820 0.185 0.000 2.225 80 A HA 0.078 4.398 4.320 -0.000 0.000 0.215 80 A C 2.198 179.842 177.584 0.101 0.000 1.164 80 A CA 1.672 53.811 52.037 0.169 0.000 0.710 80 A CB -0.466 18.598 19.000 0.107 0.000 0.780 80 A HN 0.620 nan 8.150 nan 0.000 0.473 81 A N -2.397 120.463 122.820 0.066 0.000 2.169 81 A HA 0.233 4.553 4.320 -0.000 0.000 0.210 81 A C 1.233 178.612 177.584 -0.343 0.000 1.168 81 A CA 0.258 52.198 52.037 -0.161 0.000 0.813 81 A CB -0.350 18.498 19.000 -0.254 0.000 0.861 81 A HN 0.665 nan 8.150 nan 0.000 0.481 82 W N 0.381 121.677 121.300 -0.007 0.000 3.123 82 W HA 0.419 5.079 4.660 -0.000 0.000 0.383 82 W C 0.306 176.770 176.519 -0.092 0.000 1.102 82 W CA -0.287 57.033 57.345 -0.042 0.000 1.865 82 W CB 0.496 29.933 29.460 -0.038 0.000 1.111 82 W HN -0.013 nan 8.180 nan 0.000 0.621 83 R N -0.231 120.293 120.500 0.040 0.000 2.651 83 R HA 0.551 4.891 4.340 -0.000 0.000 0.278 83 R C -0.646 175.488 176.300 -0.277 0.000 1.010 83 R CA -0.689 55.308 56.100 -0.172 0.000 0.896 83 R CB 2.187 32.311 30.300 -0.294 0.000 1.211 83 R HN -0.296 nan 8.270 nan 0.000 0.456 84 S N 1.352 116.834 115.700 -0.363 0.000 2.501 84 S HA 0.526 4.996 4.470 -0.000 0.000 0.301 84 S C -1.344 173.003 174.600 -0.420 0.000 1.096 84 S CA -0.533 57.524 58.200 -0.238 0.000 1.063 84 S CB 0.785 63.918 63.200 -0.111 0.000 1.042 84 S HN 0.350 nan 8.310 nan 0.000 0.494 85 Y N 1.750 122.061 120.300 0.018 0.000 2.328 85 Y HA 0.581 5.131 4.550 0.000 0.000 0.336 85 Y C -0.349 175.570 175.900 0.032 0.000 0.960 85 Y CA -0.918 57.199 58.100 0.029 0.000 1.134 85 Y CB 1.159 39.636 38.460 0.029 0.000 1.166 85 Y HN 0.449 nan 8.280 nan 0.000 0.464 86 L N 2.742 124.061 121.223 0.161 0.000 2.325 86 L HA 0.773 5.113 4.340 -0.000 0.000 0.278 86 L C -0.437 176.508 176.870 0.125 0.000 1.023 86 L CA -0.202 54.708 54.840 0.117 0.000 0.811 86 L CB 1.924 44.032 42.059 0.083 0.000 1.249 86 L HN 0.515 nan 8.230 nan 0.000 0.431 87 S N 5.696 121.455 115.700 0.098 0.000 2.775 87 S HA 0.631 5.101 4.470 -0.000 0.000 0.277 87 S C -0.880 173.762 174.600 0.070 0.000 1.156 87 S CA -0.636 57.618 58.200 0.089 0.000 1.081 87 S CB 0.313 63.561 63.200 0.080 0.000 1.054 87 S HN 0.673 nan 8.310 nan 0.000 0.482 88 M N 3.973 123.616 119.600 0.071 0.000 2.363 88 M HA 0.517 4.997 4.480 -0.000 0.000 0.343 88 M C -0.486 175.855 176.300 0.069 0.000 1.165 88 M CA -0.352 54.984 55.300 0.061 0.000 1.046 88 M CB 1.866 34.498 32.600 0.053 0.000 1.648 88 M HN 0.381 nan 8.290 nan 0.000 0.452 89 K N 3.076 123.513 120.400 0.062 0.000 2.579 89 K HA 0.465 4.785 4.320 -0.000 0.000 0.250 89 K C -1.782 174.861 176.600 0.072 0.000 0.952 89 K CA -0.734 55.594 56.287 0.069 0.000 0.857 89 K CB 2.008 34.539 32.500 0.052 0.000 1.123 89 K HN 0.413 nan 8.250 nan 0.000 0.433 90 L N 2.818 124.104 121.223 0.105 0.000 2.276 90 L HA 0.348 4.688 4.340 -0.000 0.000 0.286 90 L C -0.779 176.170 176.870 0.131 0.000 1.024 90 L CA 0.207 55.111 54.840 0.107 0.000 0.826 90 L CB 1.523 43.645 42.059 0.106 0.000 1.211 90 L HN 0.445 nan 8.230 nan 0.000 0.422 91 T N 6.780 121.385 114.554 0.086 0.000 2.749 91 T HA 0.621 4.971 4.350 -0.000 0.000 0.287 91 T C -0.159 174.585 174.700 0.073 0.000 0.970 91 T CA -0.019 62.123 62.100 0.070 0.000 0.980 91 T CB 0.454 69.349 68.868 0.045 0.000 0.924 91 T HN 0.398 nan 8.240 nan 0.000 0.456 92 I N 5.317 125.933 120.570 0.076 0.000 2.478 92 I HA 0.328 4.498 4.170 -0.000 0.000 0.287 92 I C -2.488 173.651 176.117 0.036 0.000 1.042 92 I CA -2.759 58.584 61.300 0.072 0.000 1.067 92 I CB 2.482 40.548 38.000 0.110 0.000 1.233 92 I HN 0.307 nan 8.210 nan 0.000 0.431 93 P HA 0.076 nan 4.420 nan 0.000 0.267 93 P C 1.213 178.466 177.300 -0.078 0.000 1.200 93 P CA -0.127 62.984 63.100 0.018 0.000 0.772 93 P CB 0.554 32.340 31.700 0.142 0.000 0.855 94 I N -1.807 118.594 120.570 -0.280 0.000 2.567 94 I HA -0.199 3.971 4.170 -0.000 0.000 0.257 94 I C 0.837 176.737 176.117 -0.361 0.000 1.184 94 I CA 1.660 62.740 61.300 -0.365 0.000 1.451 94 I CB -0.791 36.903 38.000 -0.509 0.000 1.089 94 I HN 0.105 nan 8.210 nan 0.000 0.441 95 F N 2.485 122.443 119.950 0.013 0.000 2.802 95 F HA 0.345 4.872 4.527 -0.000 0.000 0.300 95 F C 1.806 177.615 175.800 0.015 0.000 1.168 95 F CA -0.071 57.936 58.000 0.012 0.000 1.433 95 F CB -0.783 38.223 39.000 0.010 0.000 1.115 95 F HN 0.025 nan 8.300 nan 0.000 0.582 96 A N 0.829 123.724 122.820 0.124 0.000 2.450 96 A HA 0.415 4.735 4.320 -0.000 0.000 0.255 96 A C 0.787 178.412 177.584 0.069 0.000 1.096 96 A CA 0.041 52.135 52.037 0.095 0.000 0.778 96 A CB -0.237 18.807 19.000 0.073 0.000 1.031 96 A HN 0.284 nan 8.150 nan 0.000 0.494 97 T N 0.582 115.175 114.554 0.064 0.000 2.849 97 T HA 0.225 4.575 4.350 -0.000 0.000 0.276 97 T C 1.069 175.792 174.700 0.038 0.000 0.971 97 T CA -0.133 61.996 62.100 0.049 0.000 0.949 97 T CB 0.492 69.387 68.868 0.045 0.000 1.093 97 T HN 0.486 nan 8.240 nan 0.000 0.545 98 N N 0.502 119.220 118.700 0.030 0.000 2.069 98 N HA -0.087 4.653 4.740 -0.000 0.000 0.191 98 N C 2.227 177.747 175.510 0.017 0.000 1.031 98 N CA 1.848 54.912 53.050 0.023 0.000 0.852 98 N CB -0.762 37.737 38.487 0.020 0.000 1.018 98 N HN 0.629 nan 8.380 nan 0.000 0.423 99 S N 0.668 116.379 115.700 0.017 0.000 2.353 99 S HA -0.148 4.322 4.470 -0.000 0.000 0.222 99 S C 1.300 175.908 174.600 0.013 0.000 1.035 99 S CA 1.290 59.498 58.200 0.012 0.000 1.025 99 S CB -0.530 62.678 63.200 0.013 0.000 0.902 99 S HN 0.364 nan 8.310 nan 0.000 0.440 100 D N 0.978 121.391 120.400 0.022 0.000 2.133 100 D HA -0.136 4.504 4.640 -0.000 0.000 0.192 100 D C 2.120 178.431 176.300 0.018 0.000 1.001 100 D CA 1.230 55.245 54.000 0.025 0.000 0.844 100 D CB -0.688 40.137 40.800 0.041 0.000 0.944 100 D HN 0.380 nan 8.370 nan 0.000 0.447 101 C N 0.801 120.112 119.300 0.018 0.000 2.425 101 C HA -0.084 4.376 4.460 -0.000 0.000 0.277 101 C C 2.586 177.566 174.990 -0.016 0.000 1.280 101 C CA 0.296 59.317 59.018 0.005 0.000 1.744 101 C CB -0.856 26.892 27.740 0.012 0.000 1.989 101 C HN 0.409 nan 8.230 nan 0.000 0.491 102 E N 0.430 120.623 120.200 -0.012 0.000 2.077 102 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 102 E C 2.023 178.611 176.600 -0.020 0.000 0.989 102 E CA 1.021 57.408 56.400 -0.020 0.000 0.800 102 E CB -0.261 29.431 29.700 -0.013 0.000 0.746 102 E HN 0.589 nan 8.360 nan 0.000 0.452 103 L N 1.046 122.263 121.223 -0.010 0.000 2.012 103 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 103 L C 2.194 179.056 176.870 -0.013 0.000 1.073 103 L CA 1.407 56.242 54.840 -0.008 0.000 0.748 103 L CB -0.145 41.913 42.059 -0.000 0.000 0.891 103 L HN 0.131 nan 8.230 nan 0.000 0.431 104 I N -1.545 119.018 120.570 -0.012 0.000 2.264 104 I HA -0.312 3.858 4.170 -0.000 0.000 0.248 104 I C 2.295 178.392 176.117 -0.033 0.000 1.111 104 I CA 1.158 62.448 61.300 -0.016 0.000 1.382 104 I CB -0.383 37.610 38.000 -0.011 0.000 1.060 104 I HN 0.126 nan 8.210 nan 0.000 0.418 105 V N 0.838 120.725 119.914 -0.046 0.000 2.307 105 V HA -0.261 3.859 4.120 -0.000 0.000 0.245 105 V C 2.435 178.503 176.094 -0.044 0.000 1.045 105 V CA 1.754 64.017 62.300 -0.061 0.000 1.024 105 V CB -0.635 31.145 31.823 -0.073 0.000 0.651 105 V HN 0.375 nan 8.190 nan 0.000 0.449 106 K N 0.328 120.708 120.400 -0.033 0.000 2.074 106 K HA -0.209 4.111 4.320 -0.000 0.000 0.209 106 K C 2.313 178.900 176.600 -0.021 0.000 1.048 106 K CA 1.606 57.878 56.287 -0.026 0.000 0.926 106 K CB -0.495 31.994 32.500 -0.019 0.000 0.713 106 K HN 0.478 nan 8.250 nan 0.000 0.444 107 A N 1.492 124.301 122.820 -0.019 0.000 1.908 107 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 107 A C 2.167 179.741 177.584 -0.016 0.000 1.181 107 A CA 1.725 53.754 52.037 -0.014 0.000 0.627 107 A CB -0.490 18.505 19.000 -0.010 0.000 0.818 107 A HN 0.208 nan 8.150 nan 0.000 0.445 108 M N -1.008 118.579 119.600 -0.022 0.000 2.132 108 M HA -0.210 4.270 4.480 -0.000 0.000 0.263 108 M C 2.456 178.743 176.300 -0.022 0.000 1.065 108 M CA 1.581 56.867 55.300 -0.023 0.000 1.122 108 M CB -0.517 32.062 32.600 -0.034 0.000 1.365 108 M HN 0.514 nan 8.290 nan 0.000 0.411 109 Q N -0.060 119.724 119.800 -0.027 0.000 2.061 109 Q HA -0.135 4.205 4.340 -0.000 0.000 0.204 109 Q C 2.250 178.239 176.000 -0.017 0.000 0.984 109 Q CA 1.602 57.391 55.803 -0.024 0.000 0.846 109 Q CB -0.544 28.177 28.738 -0.027 0.000 0.902 109 Q HN 0.678 nan 8.270 nan 0.000 0.421 110 G N 1.295 110.086 108.800 -0.016 0.000 2.418 110 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.217 110 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.217 110 G C 1.425 176.319 174.900 -0.011 0.000 1.158 110 G CA 0.690 45.783 45.100 -0.013 0.000 0.771 110 G HN 0.255 nan 8.290 nan 0.000 0.545 111 L N 0.212 121.429 121.223 -0.010 0.000 2.089 111 L HA -0.020 4.320 4.340 -0.000 0.000 0.213 111 L C 2.223 179.090 176.870 -0.006 0.000 1.079 111 L CA 1.632 56.468 54.840 -0.007 0.000 0.758 111 L CB -0.139 41.917 42.059 -0.005 0.000 0.891 111 L HN 0.231 nan 8.230 nan 0.000 0.433 112 L N -1.047 120.173 121.223 -0.006 0.000 2.667 112 L HA 0.126 4.466 4.340 -0.000 0.000 0.232 112 L C 0.912 177.780 176.870 -0.005 0.000 1.138 112 L CA -0.295 54.543 54.840 -0.003 0.000 0.921 112 L CB -0.388 41.670 42.059 -0.001 0.000 1.180 112 L HN 0.099 nan 8.230 nan 0.000 0.487 113 K N 1.626 122.021 120.400 -0.007 0.000 2.485 113 K HA -0.088 4.232 4.320 -0.000 0.000 0.277 113 K C -0.156 176.440 176.600 -0.006 0.000 0.990 113 K CA -0.105 56.178 56.287 -0.008 0.000 0.994 113 K CB 0.479 32.973 32.500 -0.009 0.000 0.906 113 K HN -0.086 nan 8.250 nan 0.000 0.488 114 D N 2.269 122.666 120.400 -0.005 0.000 2.531 114 D HA 0.082 4.722 4.640 -0.000 0.000 0.239 114 D C 0.947 177.244 176.300 -0.005 0.000 1.144 114 D CA 2.141 56.139 54.000 -0.003 0.000 0.869 114 D CB 0.297 41.096 40.800 -0.002 0.000 1.160 114 D HN 0.706 nan 8.370 nan 0.000 0.484 115 G N 2.980 111.776 108.800 -0.006 0.000 2.259 115 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.217 115 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.217 115 G C 0.402 175.293 174.900 -0.015 0.000 1.001 115 G CA -0.356 44.738 45.100 -0.009 0.000 0.627 115 G HN 0.565 nan 8.290 nan 0.000 0.501 116 N N 1.869 120.560 118.700 -0.015 0.000 2.445 116 N HA 0.396 5.136 4.740 -0.000 0.000 0.264 116 N C -0.668 174.827 175.510 -0.025 0.000 1.227 116 N CA -1.068 51.970 53.050 -0.021 0.000 0.963 116 N CB 1.224 39.701 38.487 -0.017 0.000 1.188 116 N HN 0.139 nan 8.380 nan 0.000 0.491 117 P HA -0.202 nan 4.420 nan 0.000 0.208 117 P C 1.447 178.731 177.300 -0.027 0.000 1.180 117 P CA 1.282 64.354 63.100 -0.048 0.000 0.935 117 P CB 0.175 31.839 31.700 -0.060 0.000 0.785 118 I N 1.146 121.705 120.570 -0.018 0.000 2.091 118 I HA -0.205 3.965 4.170 -0.000 0.000 0.240 118 I C 0.011 176.130 176.117 0.003 0.000 1.046 118 I CA 2.722 64.020 61.300 -0.004 0.000 1.306 118 I CB -3.188 34.812 38.000 -0.001 0.000 1.018 118 I HN 0.156 nan 8.210 nan 0.000 0.404 119 P HA -0.090 nan 4.420 nan 0.000 0.217 119 P C 1.777 179.083 177.300 0.009 0.000 1.151 119 P CA 2.028 65.132 63.100 0.007 0.000 0.828 119 P CB -0.155 31.547 31.700 0.004 0.000 0.788 120 S N -0.207 115.496 115.700 0.004 0.000 2.447 120 S HA 0.029 4.499 4.470 -0.000 0.000 0.233 120 S C 2.209 176.823 174.600 0.023 0.000 1.006 120 S CA 0.882 59.087 58.200 0.009 0.000 0.957 120 S CB -1.144 62.055 63.200 -0.002 0.000 0.773 120 S HN 0.145 nan 8.310 nan 0.000 0.507 121 A N 2.294 125.127 122.820 0.022 0.000 1.854 121 A HA 0.217 4.537 4.320 -0.000 0.000 0.214 121 A C 2.169 179.781 177.584 0.047 0.000 1.192 121 A CA 1.086 53.152 52.037 0.048 0.000 0.611 121 A CB -0.802 18.222 19.000 0.040 0.000 0.832 121 A HN 0.503 nan 8.150 nan 0.000 0.442 122 I N 0.195 120.785 120.570 0.032 0.000 2.151 122 I HA -0.322 3.848 4.170 -0.000 0.000 0.243 122 I C 2.767 178.899 176.117 0.026 0.000 1.080 122 I CA 1.236 62.553 61.300 0.028 0.000 1.339 122 I CB -0.293 37.721 38.000 0.023 0.000 1.039 122 I HN 0.349 nan 8.210 nan 0.000 0.409 123 A N 0.214 123.049 122.820 0.025 0.000 2.225 123 A HA 0.125 4.445 4.320 -0.000 0.000 0.215 123 A C 1.822 179.421 177.584 0.025 0.000 1.164 123 A CA 1.542 53.592 52.037 0.023 0.000 0.710 123 A CB -0.491 18.521 19.000 0.021 0.000 0.780 123 A HN 0.477 nan 8.150 nan 0.000 0.473 124 A N -1.311 121.529 122.820 0.034 0.000 2.624 124 A HA 0.406 4.726 4.320 -0.000 0.000 0.287 124 A C 0.530 178.133 177.584 0.030 0.000 1.087 124 A CA 0.075 52.134 52.037 0.036 0.000 0.964 124 A CB -0.066 18.969 19.000 0.058 0.000 1.231 124 A HN 0.288 nan 8.150 nan 0.000 0.551 125 N N 0.165 118.879 118.700 0.024 0.000 2.725 125 N HA -0.136 4.604 4.740 -0.000 0.000 0.249 125 N C -0.164 175.360 175.510 0.023 0.000 1.103 125 N CA 1.357 54.415 53.050 0.014 0.000 0.707 125 N CB -1.206 37.280 38.487 -0.001 0.000 1.043 125 N HN 0.500 nan 8.380 nan 0.000 0.553 126 S N -1.602 114.130 115.700 0.053 0.000 2.704 126 S HA 0.845 5.315 4.470 -0.000 0.000 0.305 126 S C 1.012 175.673 174.600 0.102 0.000 1.107 126 S CA -0.151 58.100 58.200 0.085 0.000 0.993 126 S CB 2.355 65.662 63.200 0.178 0.000 1.110 126 S HN 0.397 nan 8.310 nan 0.000 0.534 127 G N 0.126 109.008 108.800 0.138 0.000 3.039 127 G HA2 0.616 4.576 3.960 -0.000 0.000 0.159 127 G HA3 0.616 4.576 3.960 -0.000 0.000 0.159 127 G C -0.946 174.072 174.900 0.197 0.000 1.284 127 G CA -0.487 44.688 45.100 0.124 0.000 0.996 127 G HN 0.511 nan 8.290 nan 0.000 0.592 128 I N 0.637 121.302 120.570 0.159 0.000 2.460 128 I HA 0.547 4.717 4.170 -0.000 0.000 0.298 128 I C -0.511 175.745 176.117 0.232 0.000 0.989 128 I CA -0.700 60.669 61.300 0.115 0.000 1.173 128 I CB 0.758 38.776 38.000 0.029 0.000 1.338 128 I HN 0.681 nan 8.210 nan 0.000 0.456 129 Y N 0.000 120.300 120.300 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 0.000 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