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 2r56_1_A DATA FIRST_RESID 4 DATA SEQUENCE TQTMKGLDIQ KVAGTWYSLA MAASDISLLD AQSAPLRVYV EELKPTPEGD DATA SEQUENCE LEILLQKWEN GEcAQKKIIA EKTKIPAVFK IDALNENKVL VLDTDYKKYL DATA SEQUENCE LFcMENSAEP EQSLAcQCLV RTPEVDDEAL EKFDKALKAL PMHIRLSFNP DATA SEQUENCE TQLEEQcHI 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.703 174.700 0.005 0.000 1.109 4 T CA 0.000 62.102 62.100 0.004 0.000 1.349 4 T CB 0.000 68.870 68.868 0.003 0.000 0.612 5 Q N 1.068 120.872 119.800 0.006 0.000 2.455 5 Q HA -0.151 4.208 4.340 0.032 0.000 0.343 5 Q C 0.110 176.120 176.000 0.016 0.000 1.458 5 Q CA 1.376 57.183 55.803 0.008 0.000 0.923 5 Q CB -1.845 26.895 28.738 0.003 0.000 1.149 5 Q HN 1.270 nan 8.270 nan 0.000 0.357 6 T N -0.927 113.638 114.554 0.020 0.000 2.936 6 T HA 0.666 5.035 4.350 0.032 0.000 0.282 6 T C 0.720 175.439 174.700 0.030 0.000 1.003 6 T CA -0.542 61.576 62.100 0.031 0.000 1.005 6 T CB 1.130 70.019 68.868 0.035 0.000 1.097 6 T HN 0.588 nan 8.240 nan 0.000 0.532 7 M N 1.499 121.123 119.600 0.040 0.000 2.247 7 M HA 0.145 4.644 4.480 0.032 0.000 0.318 7 M C 0.676 176.995 176.300 0.031 0.000 1.054 7 M CA 0.103 55.426 55.300 0.038 0.000 1.117 7 M CB 0.437 33.061 32.600 0.039 0.000 1.515 7 M HN 0.753 nan 8.290 nan 0.000 0.442 8 K N 2.399 122.819 120.400 0.034 0.000 2.822 8 K HA 0.223 4.562 4.320 0.032 0.000 0.237 8 K C 0.542 177.160 176.600 0.031 0.000 1.128 8 K CA 0.266 56.569 56.287 0.028 0.000 1.317 8 K CB -0.668 31.851 32.500 0.032 0.000 1.759 8 K HN 0.872 nan 8.250 nan 0.000 0.520 9 G N 1.025 109.849 108.800 0.039 0.000 2.406 9 G HA2 0.331 4.310 3.960 0.032 0.000 0.251 9 G HA3 0.331 4.310 3.960 0.032 0.000 0.251 9 G C -1.100 173.855 174.900 0.091 0.000 1.271 9 G CA -0.248 44.880 45.100 0.046 0.000 0.859 9 G HN 0.198 nan 8.290 nan 0.000 0.540 10 L N 1.539 122.826 121.223 0.106 0.000 2.341 10 L HA 0.493 4.853 4.340 0.032 0.000 0.278 10 L C -0.553 176.450 176.870 0.222 0.000 1.005 10 L CA -0.936 54.018 54.840 0.190 0.000 0.818 10 L CB 2.177 44.347 42.059 0.186 0.000 1.259 10 L HN 0.410 nan 8.230 nan 0.000 0.418 11 D N 4.735 125.326 120.400 0.318 0.000 2.517 11 D HA 0.146 4.805 4.640 0.032 0.000 0.220 11 D C 1.446 177.878 176.300 0.220 0.000 1.158 11 D CA 0.110 54.212 54.000 0.170 0.000 0.992 11 D CB 0.072 40.823 40.800 -0.083 0.000 1.058 11 D HN 0.619 nan 8.370 nan 0.000 0.516 12 I N 1.426 122.116 120.570 0.200 0.000 2.229 12 I HA -0.365 3.825 4.170 0.032 0.000 0.250 12 I C 2.141 178.332 176.117 0.122 0.000 1.096 12 I CA 0.980 62.388 61.300 0.180 0.000 1.358 12 I CB -0.123 37.988 38.000 0.185 0.000 1.047 12 I HN 0.322 nan 8.210 nan 0.000 0.422 13 Q N 0.946 120.793 119.800 0.080 0.000 2.291 13 Q HA -0.155 4.204 4.340 0.032 0.000 0.206 13 Q C 1.921 177.949 176.000 0.047 0.000 0.976 13 Q CA 1.362 57.191 55.803 0.044 0.000 0.875 13 Q CB -0.244 28.501 28.738 0.010 0.000 0.927 13 Q HN 0.601 nan 8.270 nan 0.000 0.450 14 K N 0.252 120.689 120.400 0.061 0.000 2.379 14 K HA 0.042 4.381 4.320 0.032 0.000 0.194 14 K C 1.783 178.565 176.600 0.303 0.000 1.031 14 K CA 0.510 56.846 56.287 0.081 0.000 1.037 14 K CB 0.508 32.880 32.500 -0.212 0.000 0.824 14 K HN 0.101 nan 8.250 nan 0.000 0.516 15 V N -1.382 118.748 119.914 0.361 0.000 3.573 15 V HA 0.205 4.344 4.120 0.032 0.000 0.270 15 V C 0.898 177.252 176.094 0.434 0.000 1.221 15 V CA -0.229 62.337 62.300 0.444 0.000 1.163 15 V CB -0.930 31.030 31.823 0.227 0.000 0.847 15 V HN 0.058 nan 8.190 nan 0.000 0.468 16 A N 0.545 123.502 122.820 0.228 0.000 2.466 16 A HA 0.609 4.948 4.320 0.032 0.000 0.238 16 A C 0.983 178.614 177.584 0.079 0.000 1.074 16 A CA 0.926 53.048 52.037 0.143 0.000 0.774 16 A CB -0.641 18.397 19.000 0.063 0.000 1.015 16 A HN 2.082 nan 8.150 nan 0.000 0.498 17 G N -0.277 108.538 108.800 0.026 0.000 2.362 17 G HA2 0.220 4.199 3.960 0.032 0.000 0.517 17 G HA3 0.220 4.199 3.960 0.032 0.000 0.517 17 G C -0.220 174.579 174.900 -0.169 0.000 1.256 17 G CA -0.284 44.751 45.100 -0.109 0.000 1.027 17 G HN 1.177 nan 8.290 nan 0.000 0.491 18 T N 0.309 114.683 114.554 -0.299 0.000 2.913 18 T HA 0.558 4.928 4.350 0.032 0.000 0.297 18 T C -0.559 173.813 174.700 -0.547 0.000 1.029 18 T CA 0.923 62.837 62.100 -0.310 0.000 1.104 18 T CB 0.492 69.202 68.868 -0.262 0.000 0.964 18 T HN 0.509 nan 8.240 nan 0.000 0.532 19 W N 0.551 121.718 121.300 -0.222 0.000 3.042 19 W HA 0.599 5.279 4.660 0.033 0.000 0.342 19 W C -1.501 174.833 176.519 -0.307 0.000 1.240 19 W CA -0.960 56.306 57.345 -0.132 0.000 1.166 19 W CB 1.444 30.878 29.460 -0.042 0.000 1.469 19 W HN 0.527 nan 8.180 nan 0.000 0.579 20 Y N 0.257 120.802 120.300 0.408 0.000 2.492 20 Y HA 0.420 4.988 4.550 0.031 0.000 0.346 20 Y C 0.007 176.104 175.900 0.327 0.000 0.997 20 Y CA -1.137 57.145 58.100 0.303 0.000 1.025 20 Y CB 2.489 41.076 38.460 0.211 0.000 1.263 20 Y HN 0.057 nan 8.280 nan 0.000 0.454 21 S N 3.615 119.627 115.700 0.520 0.000 2.473 21 S HA 0.214 4.703 4.470 0.032 0.000 0.312 21 S C 0.946 175.863 174.600 0.528 0.000 1.087 21 S CA -0.443 58.013 58.200 0.427 0.000 1.077 21 S CB 0.191 63.614 63.200 0.371 0.000 1.065 21 S HN 0.686 nan 8.310 nan 0.000 0.510 22 L N 2.250 123.686 121.223 0.355 0.000 2.044 22 L HA 0.176 4.535 4.340 0.032 0.000 0.205 22 L C 0.896 177.925 176.870 0.265 0.000 1.075 22 L CA 0.886 55.917 54.840 0.318 0.000 0.747 22 L CB -0.098 42.047 42.059 0.144 0.000 0.903 22 L HN 0.670 nan 8.230 nan 0.000 0.435 23 A N -0.561 122.286 122.820 0.045 0.000 2.587 23 A HA 0.694 5.033 4.320 0.032 0.000 0.293 23 A C -0.872 176.679 177.584 -0.056 0.000 1.087 23 A CA -0.589 51.416 52.037 -0.055 0.000 0.692 23 A CB 1.822 20.779 19.000 -0.071 0.000 1.291 23 A HN 0.191 nan 8.150 nan 0.000 0.407 24 M N -0.066 119.582 119.600 0.079 0.000 2.569 24 M HA 0.903 5.402 4.480 0.032 0.000 0.279 24 M C -0.735 175.657 176.300 0.154 0.000 1.253 24 M CA -0.689 54.693 55.300 0.136 0.000 0.867 24 M CB 2.116 34.758 32.600 0.069 0.000 1.727 24 M HN 1.675 nan 8.290 nan 0.000 0.467 25 A N 0.987 123.878 122.820 0.119 0.000 2.587 25 A HA 1.057 5.396 4.320 0.032 0.000 0.293 25 A C -1.658 175.920 177.584 -0.010 0.000 1.087 25 A CA -0.227 51.819 52.037 0.016 0.000 0.692 25 A CB 1.860 20.811 19.000 -0.081 0.000 1.291 25 A HN 1.695 nan 8.150 nan 0.000 0.407 26 A N -0.323 122.488 122.820 -0.015 0.000 2.587 26 A HA 0.709 5.049 4.320 0.032 0.000 0.293 26 A C 0.811 178.408 177.584 0.022 0.000 1.087 26 A CA 0.345 52.381 52.037 -0.001 0.000 0.692 26 A CB 0.661 19.667 19.000 0.010 0.000 1.291 26 A HN 2.121 nan 8.150 nan 0.000 0.407 27 S N -0.219 115.504 115.700 0.039 0.000 2.428 27 S HA 0.033 4.523 4.470 0.032 0.000 0.230 27 S C 0.014 174.698 174.600 0.140 0.000 1.014 27 S CA 1.551 59.816 58.200 0.107 0.000 0.957 27 S CB -0.215 63.028 63.200 0.071 0.000 0.784 27 S HN 0.599 nan 8.310 nan 0.000 0.499 28 D N -0.067 120.369 120.400 0.059 0.000 2.502 28 D HA 0.501 5.160 4.640 0.032 0.000 0.249 28 D C 0.870 177.184 176.300 0.023 0.000 1.092 28 D CA -0.563 53.449 54.000 0.020 0.000 0.839 28 D CB 1.451 42.247 40.800 -0.006 0.000 1.264 28 D HN 0.069 nan 8.370 nan 0.000 0.511 29 I N 0.880 121.462 120.570 0.019 0.000 2.194 29 I HA -0.318 3.871 4.170 0.032 0.000 0.246 29 I C 2.194 178.316 176.117 0.008 0.000 1.093 29 I CA 1.311 62.622 61.300 0.018 0.000 1.355 29 I CB -0.268 37.739 38.000 0.011 0.000 1.046 29 I HN 0.372 nan 8.210 nan 0.000 0.413 30 S N 1.175 116.875 115.700 -0.001 0.000 2.440 30 S HA -0.153 4.336 4.470 0.032 0.000 0.238 30 S C 1.903 176.505 174.600 0.003 0.000 1.010 30 S CA 0.994 59.193 58.200 -0.002 0.000 0.972 30 S CB -0.869 62.328 63.200 -0.007 0.000 0.774 30 S HN 0.449 nan 8.310 nan 0.000 0.501 31 L N -0.789 120.438 121.223 0.007 0.000 2.141 31 L HA 0.027 4.386 4.340 0.032 0.000 0.209 31 L C 1.870 178.746 176.870 0.010 0.000 1.094 31 L CA 0.893 55.738 54.840 0.009 0.000 0.763 31 L CB -0.252 41.814 42.059 0.011 0.000 0.908 31 L HN 0.323 nan 8.230 nan 0.000 0.437 32 L N -2.114 119.117 121.223 0.013 0.000 2.840 32 L HA 0.189 4.548 4.340 0.032 0.000 0.249 32 L C 0.311 177.195 176.870 0.023 0.000 1.119 32 L CA 0.158 55.010 54.840 0.020 0.000 0.930 32 L CB -0.004 42.070 42.059 0.025 0.000 1.295 32 L HN -0.052 nan 8.230 nan 0.000 0.534 33 D N 1.895 122.302 120.400 0.012 0.000 2.487 33 D HA 0.414 5.073 4.640 0.032 0.000 0.243 33 D C 0.397 176.692 176.300 -0.009 0.000 1.154 33 D CA 1.225 55.228 54.000 0.004 0.000 0.876 33 D CB 0.434 41.233 40.800 -0.001 0.000 1.161 33 D HN 0.381 nan 8.370 nan 0.000 0.478 34 A N 3.455 126.265 122.820 -0.017 0.000 2.435 34 A HA -0.169 4.170 4.320 0.032 0.000 0.686 34 A C 1.000 178.543 177.584 -0.067 0.000 0.138 34 A CA 0.670 52.672 52.037 -0.057 0.000 0.025 34 A CB -1.440 17.517 19.000 -0.071 0.000 3.974 34 A HN 0.682 nan 8.150 nan 0.000 0.548 35 Q N 1.174 120.899 119.800 -0.125 0.000 2.173 35 Q HA -0.141 4.218 4.340 0.032 0.000 0.208 35 Q C 1.630 177.554 176.000 -0.127 0.000 0.989 35 Q CA 1.801 57.532 55.803 -0.120 0.000 0.872 35 Q CB -0.029 28.532 28.738 -0.296 0.000 0.909 35 Q HN 1.188 nan 8.270 nan 0.000 0.420 36 S N -0.113 115.413 115.700 -0.289 0.000 3.456 36 S HA 0.375 4.864 4.470 0.032 0.000 0.229 36 S C -0.441 174.169 174.600 0.016 0.000 1.416 36 S CA -0.282 57.841 58.200 -0.127 0.000 1.197 36 S CB -0.350 62.715 63.200 -0.226 0.000 1.201 36 S HN 0.391 nan 8.310 nan 0.000 0.479 37 A N 2.614 125.457 122.820 0.039 0.000 2.302 37 A HA 0.613 4.952 4.320 0.032 0.000 0.285 37 A C -1.016 176.596 177.584 0.046 0.000 1.105 37 A CA -1.449 50.607 52.037 0.032 0.000 0.816 37 A CB 0.426 19.438 19.000 0.019 0.000 1.067 37 A HN 0.455 nan 8.150 nan 0.000 0.489 38 P HA 0.017 nan 4.420 nan 0.000 0.233 38 P C 0.371 177.682 177.300 0.018 0.000 1.167 38 P CA 0.965 64.084 63.100 0.031 0.000 0.770 38 P CB 0.190 31.905 31.700 0.026 0.000 0.837 39 L N -1.412 119.814 121.223 0.005 0.000 3.298 39 L HA 0.315 4.674 4.340 0.032 0.000 0.296 39 L C 1.074 177.913 176.870 -0.052 0.000 1.237 39 L CA -0.334 54.500 54.840 -0.009 0.000 1.038 39 L CB 0.487 42.547 42.059 0.003 0.000 1.423 39 L HN -0.220 nan 8.230 nan 0.000 0.605 40 R N 2.167 122.624 120.500 -0.071 0.000 3.701 40 R HA 0.257 4.616 4.340 0.032 0.000 0.210 40 R C -0.387 175.662 176.300 -0.419 0.000 1.598 40 R CA -0.134 55.858 56.100 -0.181 0.000 1.427 40 R CB 0.068 30.337 30.300 -0.053 0.000 1.339 40 R HN 0.119 nan 8.270 nan 0.000 0.720 41 V N -0.076 119.581 119.914 -0.428 0.000 2.850 41 V HA 0.607 4.746 4.120 0.032 0.000 0.315 41 V C -1.081 174.595 176.094 -0.696 0.000 1.064 41 V CA -0.928 61.108 62.300 -0.441 0.000 0.979 41 V CB 1.404 33.145 31.823 -0.138 0.000 1.039 41 V HN 0.364 nan 8.190 nan 0.000 0.452 42 Y N 1.658 121.943 120.300 -0.026 0.000 2.326 42 Y HA 0.657 5.230 4.550 0.038 0.000 0.329 42 Y C 0.121 176.027 175.900 0.010 0.000 0.973 42 Y CA -1.018 57.050 58.100 -0.054 0.000 1.162 42 Y CB 1.846 40.203 38.460 -0.173 0.000 1.147 42 Y HN 0.576 nan 8.280 nan 0.000 0.456 43 V N 3.805 123.808 119.914 0.149 0.000 2.715 43 V HA 0.098 4.237 4.120 0.032 0.000 0.299 43 V C 0.374 176.524 176.094 0.092 0.000 1.054 43 V CA 0.248 62.594 62.300 0.077 0.000 1.077 43 V CB 1.283 33.121 31.823 0.025 0.000 0.972 43 V HN 0.954 nan 8.190 nan 0.000 0.484 44 E N 2.014 122.238 120.200 0.039 0.000 2.475 44 E HA 0.223 4.593 4.350 0.032 0.000 0.205 44 E C -0.058 176.533 176.600 -0.014 0.000 0.822 44 E CA -0.030 56.355 56.400 -0.025 0.000 1.240 44 E CB 1.152 30.836 29.700 -0.027 0.000 1.222 44 E HN 0.727 nan 8.360 nan 0.000 0.581 45 E N 0.514 120.729 120.200 0.025 0.000 2.331 45 E HA 0.429 4.798 4.350 0.032 0.000 0.275 45 E C -1.792 174.843 176.600 0.058 0.000 0.895 45 E CA -0.333 56.094 56.400 0.044 0.000 0.753 45 E CB 1.910 31.605 29.700 -0.008 0.000 1.216 45 E HN -0.080 nan 8.360 nan 0.000 0.434 46 L N 3.684 124.976 121.223 0.114 0.000 2.345 46 L HA 0.492 4.851 4.340 0.032 0.000 0.274 46 L C -0.664 176.224 176.870 0.030 0.000 0.999 46 L CA -0.621 54.249 54.840 0.051 0.000 0.849 46 L CB 1.391 43.514 42.059 0.107 0.000 1.220 46 L HN 0.333 nan 8.230 nan 0.000 0.422 47 K N 6.543 126.933 120.400 -0.015 0.000 2.449 47 K HA 0.451 4.790 4.320 0.032 0.000 0.257 47 K C -2.537 174.048 176.600 -0.025 0.000 0.989 47 K CA -1.612 54.667 56.287 -0.013 0.000 0.916 47 K CB 1.612 34.102 32.500 -0.017 0.000 1.136 47 K HN 0.149 nan 8.250 nan 0.000 0.439 48 P HA 0.023 nan 4.420 nan 0.000 0.276 48 P C -0.521 176.780 177.300 0.000 0.000 1.230 48 P CA -0.163 62.933 63.100 -0.006 0.000 0.776 48 P CB 1.208 32.918 31.700 0.016 0.000 0.888 49 T N -0.048 114.508 114.554 0.005 0.000 2.927 49 T HA 0.373 4.742 4.350 0.032 0.000 0.281 49 T C -1.342 173.368 174.700 0.017 0.000 0.998 49 T CA -1.973 60.132 62.100 0.008 0.000 1.019 49 T CB 0.716 69.589 68.868 0.008 0.000 1.061 49 T HN 0.232 nan 8.240 nan 0.000 0.518 50 P HA -0.153 nan 4.420 nan 0.000 0.215 50 P C 1.141 178.453 177.300 0.020 0.000 1.153 50 P CA 1.225 64.334 63.100 0.014 0.000 0.853 50 P CB 0.035 31.740 31.700 0.009 0.000 0.788 51 E N -0.428 119.785 120.200 0.021 0.000 2.515 51 E HA -0.011 4.358 4.350 0.032 0.000 0.201 51 E C 1.320 177.943 176.600 0.039 0.000 1.071 51 E CA 1.020 57.435 56.400 0.025 0.000 0.880 51 E CB -1.043 28.671 29.700 0.023 0.000 0.828 51 E HN 0.365 nan 8.360 nan 0.000 0.540 52 G N 1.157 109.986 108.800 0.048 0.000 2.175 52 G HA2 -0.196 3.783 3.960 0.032 0.000 0.244 52 G HA3 -0.196 3.783 3.960 0.032 0.000 0.244 52 G C -0.140 174.832 174.900 0.120 0.000 0.982 52 G CA 0.196 45.341 45.100 0.075 0.000 0.641 52 G HN 0.335 nan 8.290 nan 0.000 0.527 53 D N -0.547 119.906 120.400 0.089 0.000 2.433 53 D HA 0.604 5.263 4.640 0.032 0.000 0.255 53 D C 0.028 176.341 176.300 0.022 0.000 1.226 53 D CA -0.103 53.955 54.000 0.096 0.000 1.015 53 D CB 1.527 42.362 40.800 0.058 0.000 1.091 53 D HN 0.199 nan 8.370 nan 0.000 0.527 54 L N 0.720 121.901 121.223 -0.069 0.000 2.406 54 L HA 0.214 4.573 4.340 0.032 0.000 0.270 54 L C -0.337 176.446 176.870 -0.146 0.000 0.982 54 L CA -0.375 54.365 54.840 -0.167 0.000 0.843 54 L CB 1.425 43.237 42.059 -0.412 0.000 1.225 54 L HN 0.238 nan 8.230 nan 0.000 0.412 55 E N 4.193 124.337 120.200 -0.094 0.000 2.331 55 E HA 0.458 4.827 4.350 0.032 0.000 0.272 55 E C -1.208 175.335 176.600 -0.096 0.000 1.036 55 E CA -0.399 55.955 56.400 -0.077 0.000 0.864 55 E CB 1.015 30.687 29.700 -0.046 0.000 1.035 55 E HN 0.598 nan 8.360 nan 0.000 0.408 56 I N 4.337 124.851 120.570 -0.093 0.000 2.499 56 I HA 0.182 4.371 4.170 0.032 0.000 0.288 56 I C -0.981 175.098 176.117 -0.063 0.000 1.048 56 I CA -0.804 60.436 61.300 -0.100 0.000 1.062 56 I CB 1.680 39.589 38.000 -0.152 0.000 1.238 56 I HN 0.380 nan 8.210 nan 0.000 0.426 57 L N 8.594 129.790 121.223 -0.044 0.000 2.264 57 L HA 0.737 5.096 4.340 0.032 0.000 0.289 57 L C -0.867 175.995 176.870 -0.014 0.000 1.044 57 L CA -0.157 54.668 54.840 -0.026 0.000 0.807 57 L CB 0.912 42.959 42.059 -0.020 0.000 1.192 57 L HN 0.548 nan 8.230 nan 0.000 0.425 58 L N 2.531 123.752 121.223 -0.003 0.000 2.502 58 L HA 0.766 5.125 4.340 0.032 0.000 0.253 58 L C -1.332 175.568 176.870 0.050 0.000 1.070 58 L CA -0.638 54.217 54.840 0.026 0.000 0.871 58 L CB 1.704 43.766 42.059 0.005 0.000 1.487 58 L HN 0.445 nan 8.230 nan 0.000 0.408 59 Q N 0.769 120.636 119.800 0.112 0.000 2.394 59 Q HA 0.711 5.070 4.340 0.032 0.000 0.273 59 Q C -1.543 174.575 176.000 0.196 0.000 1.089 59 Q CA -0.675 55.216 55.803 0.148 0.000 0.812 59 Q CB 2.912 31.761 28.738 0.185 0.000 1.353 59 Q HN 0.828 nan 8.270 nan 0.000 0.438 60 K N -0.535 119.955 120.400 0.149 0.000 2.578 60 K HA 0.349 4.688 4.320 0.032 0.000 0.269 60 K C -1.141 175.563 176.600 0.173 0.000 0.941 60 K CA -0.963 55.419 56.287 0.160 0.000 0.847 60 K CB 1.498 34.036 32.500 0.064 0.000 1.397 60 K HN 0.437 nan 8.250 nan 0.000 0.422 61 W N 2.651 124.007 121.300 0.093 0.000 2.181 61 W HA 0.191 4.855 4.660 0.007 0.000 0.335 61 W C -0.800 175.746 176.519 0.045 0.000 1.310 61 W CA 0.828 58.217 57.345 0.074 0.000 1.226 61 W CB 1.077 30.586 29.460 0.083 0.000 1.155 61 W HN 0.850 nan 8.180 nan 0.000 0.565 62 E N 4.013 124.243 120.200 0.049 0.000 2.404 62 E HA 0.011 4.380 4.350 0.032 0.000 0.298 62 E C -0.397 176.241 176.600 0.062 0.000 0.908 62 E CA -0.282 56.178 56.400 0.098 0.000 0.808 62 E CB 0.396 30.107 29.700 0.018 0.000 1.380 62 E HN 0.633 nan 8.360 nan 0.000 0.392 63 N N 3.437 122.251 118.700 0.190 0.000 2.641 63 N HA -0.230 4.529 4.740 0.032 0.000 0.267 63 N C 0.330 175.943 175.510 0.171 0.000 1.087 63 N CA 0.630 53.775 53.050 0.159 0.000 0.731 63 N CB -0.643 37.889 38.487 0.075 0.000 0.886 63 N HN 0.930 nan 8.380 nan 0.000 0.547 64 G N 0.835 109.901 108.800 0.442 0.000 2.366 64 G HA2 -0.283 3.696 3.960 0.032 0.000 0.299 64 G HA3 -0.283 3.696 3.960 0.032 0.000 0.299 64 G C -0.365 174.527 174.900 -0.013 0.000 1.020 64 G CA 1.130 46.523 45.100 0.488 0.000 1.026 64 G HN 0.826 nan 8.290 nan 0.000 0.512 65 E N -1.359 118.461 120.200 -0.634 0.000 2.552 65 E HA 0.249 4.618 4.350 0.032 0.000 0.297 65 E C -0.490 175.543 176.600 -0.945 0.000 1.038 65 E CA -0.711 55.246 56.400 -0.738 0.000 0.856 65 E CB 0.573 30.086 29.700 -0.311 0.000 1.222 65 E HN 0.432 nan 8.360 nan 0.000 0.422 66 c N 3.530 121.629 118.600 -0.834 0.000 2.585 66 c HA 0.762 5.351 4.570 0.032 0.000 0.406 66 c C 0.301 174.237 174.090 -0.256 0.000 1.312 66 c CA 0.298 56.327 56.329 -0.500 0.000 1.924 66 c CB -0.960 41.353 42.510 -0.329 0.000 2.578 66 c HN 0.544 nan 8.230 nan 0.000 0.580 67 A N 5.462 128.194 122.820 -0.147 0.000 2.350 67 A HA 0.618 4.957 4.320 0.032 0.000 0.324 67 A C -0.740 176.824 177.584 -0.033 0.000 1.118 67 A CA -0.405 51.582 52.037 -0.084 0.000 0.783 67 A CB 0.868 19.828 19.000 -0.067 0.000 1.236 67 A HN 0.897 nan 8.150 nan 0.000 0.457 68 Q N 1.366 121.148 119.800 -0.030 0.000 2.257 68 Q HA 0.478 4.837 4.340 0.032 0.000 0.255 68 Q C -1.071 174.922 176.000 -0.012 0.000 0.920 68 Q CA -0.189 55.606 55.803 -0.013 0.000 0.927 68 Q CB 0.763 29.490 28.738 -0.018 0.000 1.229 68 Q HN 0.650 nan 8.270 nan 0.000 0.433 69 K N 3.277 123.673 120.400 -0.006 0.000 2.469 69 K HA 0.436 4.775 4.320 0.032 0.000 0.254 69 K C -1.338 175.253 176.600 -0.015 0.000 0.939 69 K CA -0.852 55.429 56.287 -0.010 0.000 0.812 69 K CB 2.243 34.739 32.500 -0.007 0.000 1.301 69 K HN 0.424 nan 8.250 nan 0.000 0.433 70 K N 2.752 123.141 120.400 -0.018 0.000 2.367 70 K HA 0.430 4.770 4.320 0.032 0.000 0.263 70 K C -0.619 175.965 176.600 -0.028 0.000 1.000 70 K CA -0.711 55.561 56.287 -0.025 0.000 0.891 70 K CB 0.942 33.429 32.500 -0.022 0.000 1.117 70 K HN 0.286 nan 8.250 nan 0.000 0.443 71 I N 4.596 125.142 120.570 -0.040 0.000 2.562 71 I HA 0.381 4.570 4.170 0.032 0.000 0.301 71 I C -0.004 176.080 176.117 -0.054 0.000 1.003 71 I CA -1.254 60.020 61.300 -0.042 0.000 1.127 71 I CB 1.640 39.610 38.000 -0.050 0.000 1.304 71 I HN 0.497 nan 8.210 nan 0.000 0.446 72 I N 2.101 122.647 120.570 -0.040 0.000 2.382 72 I HA 0.661 4.850 4.170 0.032 0.000 0.286 72 I C -0.050 176.049 176.117 -0.031 0.000 1.002 72 I CA -1.006 60.271 61.300 -0.040 0.000 1.135 72 I CB 0.880 38.870 38.000 -0.017 0.000 1.288 72 I HN 0.534 nan 8.210 nan 0.000 0.448 73 A N 6.007 128.789 122.820 -0.063 0.000 2.294 73 A HA 0.486 4.825 4.320 0.032 0.000 0.316 73 A C 0.170 177.817 177.584 0.105 0.000 1.359 73 A CA -0.512 51.515 52.037 -0.018 0.000 0.956 73 A CB -0.022 18.874 19.000 -0.173 0.000 1.155 73 A HN 0.778 nan 8.150 nan 0.000 0.544 74 E N 2.045 122.331 120.200 0.143 0.000 2.316 74 E HA 0.255 4.624 4.350 0.032 0.000 0.275 74 E C -0.247 176.499 176.600 0.243 0.000 1.029 74 E CA -0.469 56.028 56.400 0.162 0.000 0.871 74 E CB 0.733 30.483 29.700 0.084 0.000 1.022 74 E HN 0.659 nan 8.360 nan 0.000 0.418 75 K N 1.021 121.564 120.400 0.238 0.000 2.355 75 K HA 0.183 4.522 4.320 0.032 0.000 0.270 75 K C 0.168 176.728 176.600 -0.065 0.000 1.003 75 K CA -0.521 55.778 56.287 0.021 0.000 0.957 75 K CB 0.599 33.109 32.500 0.016 0.000 0.939 75 K HN 0.488 nan 8.250 nan 0.000 0.482 76 T N -1.514 112.934 114.554 -0.177 0.000 2.804 76 T HA 0.353 4.722 4.350 0.032 0.000 0.272 76 T C 0.225 174.858 174.700 -0.112 0.000 0.986 76 T CA -1.119 60.916 62.100 -0.108 0.000 0.999 76 T CB 0.815 69.627 68.868 -0.093 0.000 1.307 76 T HN 0.513 nan 8.240 nan 0.000 0.586 77 K N 0.196 120.551 120.400 -0.075 0.000 2.589 77 K HA 0.366 4.705 4.320 0.032 0.000 0.204 77 K C -0.391 176.168 176.600 -0.069 0.000 1.029 77 K CA 0.137 56.388 56.287 -0.061 0.000 1.177 77 K CB -0.578 31.899 32.500 -0.038 0.000 0.902 77 K HN 0.460 nan 8.250 nan 0.000 0.501 78 I N 0.273 120.782 120.570 -0.102 0.000 2.466 78 I HA 0.189 4.378 4.170 0.032 0.000 0.289 78 I C -1.891 174.138 176.117 -0.145 0.000 1.026 78 I CA -2.747 58.494 61.300 -0.098 0.000 1.078 78 I CB 1.807 39.755 38.000 -0.086 0.000 1.249 78 I HN -0.188 nan 8.210 nan 0.000 0.429 79 P HA -0.302 nan 4.420 nan 0.000 0.229 79 P C 0.518 177.718 177.300 -0.168 0.000 0.791 79 P CA 1.590 64.631 63.100 -0.099 0.000 1.091 79 P CB 0.182 31.855 31.700 -0.045 0.000 0.715 80 A N -1.290 121.462 122.820 -0.112 0.000 3.181 80 A HA 0.401 4.741 4.320 0.032 0.000 0.293 80 A C -0.381 177.134 177.584 -0.115 0.000 1.346 80 A CA -0.101 51.883 52.037 -0.088 0.000 1.018 80 A CB -0.582 18.448 19.000 0.049 0.000 1.093 80 A HN 0.050 nan 8.150 nan 0.000 0.629 81 V N 0.567 120.281 119.914 -0.333 0.000 2.531 81 V HA 0.602 4.741 4.120 0.032 0.000 0.301 81 V C -0.848 175.000 176.094 -0.409 0.000 1.034 81 V CA -0.443 61.738 62.300 -0.198 0.000 0.865 81 V CB 1.126 32.890 31.823 -0.098 0.000 0.995 81 V HN 0.474 nan 8.190 nan 0.000 0.424 82 F N 2.426 122.375 119.950 -0.002 0.000 2.639 82 F HA 0.731 5.277 4.527 0.031 0.000 0.339 82 F C 0.126 175.923 175.800 -0.005 0.000 1.071 82 F CA -0.994 57.000 58.000 -0.009 0.000 0.994 82 F CB 1.733 40.717 39.000 -0.026 0.000 1.341 82 F HN 0.262 nan 8.300 nan 0.000 0.498 83 K N 0.933 121.451 120.400 0.197 0.000 2.426 83 K HA 0.684 5.023 4.320 0.032 0.000 0.251 83 K C -1.755 174.894 176.600 0.081 0.000 0.941 83 K CA -0.546 55.804 56.287 0.105 0.000 0.808 83 K CB 1.920 34.458 32.500 0.062 0.000 1.265 83 K HN 0.619 nan 8.250 nan 0.000 0.432 84 I N 3.023 123.624 120.570 0.053 0.000 2.339 84 I HA 0.089 4.278 4.170 0.032 0.000 0.290 84 I C 0.657 176.789 176.117 0.025 0.000 0.994 84 I CA -0.483 60.834 61.300 0.029 0.000 1.191 84 I CB 1.571 39.582 38.000 0.019 0.000 1.343 84 I HN 0.688 nan 8.210 nan 0.000 0.458 85 D N 4.526 124.937 120.400 0.019 0.000 2.384 85 D HA -0.025 4.635 4.640 0.032 0.000 0.222 85 D C 1.075 177.383 176.300 0.013 0.000 0.976 85 D CA 0.396 54.406 54.000 0.016 0.000 0.915 85 D CB 0.256 41.064 40.800 0.013 0.000 0.896 85 D HN 0.657 nan 8.370 nan 0.000 0.523 86 A N 0.038 122.865 122.820 0.012 0.000 2.455 86 A HA 0.168 4.507 4.320 0.032 0.000 0.244 86 A C 0.436 178.028 177.584 0.013 0.000 1.099 86 A CA -0.407 51.636 52.037 0.011 0.000 0.786 86 A CB 0.080 19.086 19.000 0.010 0.000 1.051 86 A HN 0.261 nan 8.150 nan 0.000 0.508 87 L N 0.651 121.881 121.223 0.012 0.000 2.472 87 L HA 0.050 4.409 4.340 0.032 0.000 0.273 87 L C 1.161 178.040 176.870 0.014 0.000 1.254 87 L CA 1.695 56.542 54.840 0.012 0.000 0.823 87 L CB -0.265 41.801 42.059 0.011 0.000 1.096 87 L HN 0.913 nan 8.230 nan 0.000 0.521 88 N N -0.451 118.258 118.700 0.014 0.000 2.951 88 N HA -0.232 4.527 4.740 0.032 0.000 0.218 88 N C -0.425 175.096 175.510 0.017 0.000 0.858 88 N CA 1.114 54.173 53.050 0.015 0.000 1.050 88 N CB -0.874 37.623 38.487 0.016 0.000 1.012 88 N HN 0.739 nan 8.380 nan 0.000 0.611 89 E N 0.399 120.611 120.200 0.019 0.000 2.257 89 E HA -0.159 4.210 4.350 0.032 0.000 0.217 89 E C -0.521 176.095 176.600 0.028 0.000 1.248 89 E CA 0.404 56.817 56.400 0.022 0.000 0.691 89 E CB -1.926 27.785 29.700 0.019 0.000 1.185 89 E HN 0.464 nan 8.360 nan 0.000 0.377 90 N N 1.467 120.185 118.700 0.031 0.000 2.454 90 N HA 0.009 4.768 4.740 0.032 0.000 0.260 90 N C 0.284 175.825 175.510 0.051 0.000 1.218 90 N CA 0.681 53.754 53.050 0.040 0.000 0.904 90 N CB 0.584 39.094 38.487 0.039 0.000 1.065 90 N HN 0.136 nan 8.380 nan 0.000 0.462 91 K N 1.463 121.899 120.400 0.060 0.000 2.221 91 K HA 0.464 4.803 4.320 0.032 0.000 0.258 91 K C -0.784 175.879 176.600 0.105 0.000 0.944 91 K CA -0.733 55.599 56.287 0.075 0.000 0.823 91 K CB 1.891 34.427 32.500 0.059 0.000 1.113 91 K HN 0.165 nan 8.250 nan 0.000 0.431 92 V N 4.239 124.236 119.914 0.138 0.000 2.513 92 V HA 0.440 4.579 4.120 0.032 0.000 0.299 92 V C -0.717 175.504 176.094 0.211 0.000 1.035 92 V CA -0.996 61.413 62.300 0.182 0.000 0.889 92 V CB 1.515 33.413 31.823 0.125 0.000 0.988 92 V HN 0.498 nan 8.190 nan 0.000 0.440 93 L N 4.753 126.107 121.223 0.218 0.000 2.409 93 L HA 0.533 4.892 4.340 0.032 0.000 0.272 93 L C -0.346 176.650 176.870 0.211 0.000 0.980 93 L CA -0.613 54.335 54.840 0.180 0.000 0.826 93 L CB 1.623 43.750 42.059 0.113 0.000 1.268 93 L HN 0.346 nan 8.230 nan 0.000 0.407 94 V N 4.771 124.801 119.914 0.193 0.000 2.372 94 V HA 0.189 4.328 4.120 0.032 0.000 0.261 94 V C 1.586 177.746 176.094 0.110 0.000 1.055 94 V CA -0.165 62.233 62.300 0.163 0.000 0.930 94 V CB 1.270 33.173 31.823 0.135 0.000 1.031 94 V HN 0.665 nan 8.190 nan 0.000 0.479 95 L N 2.514 123.805 121.223 0.114 0.000 2.072 95 L HA 0.143 4.502 4.340 0.032 0.000 0.205 95 L C 0.760 177.677 176.870 0.079 0.000 1.079 95 L CA 1.322 56.214 54.840 0.088 0.000 0.752 95 L CB 0.089 42.204 42.059 0.093 0.000 0.906 95 L HN 0.713 nan 8.230 nan 0.000 0.436 96 D N -2.611 117.838 120.400 0.083 0.000 2.694 96 D HA 0.381 5.040 4.640 0.032 0.000 0.260 96 D C -1.127 175.158 176.300 -0.026 0.000 1.250 96 D CA -0.206 53.836 54.000 0.070 0.000 0.763 96 D CB 1.914 42.821 40.800 0.178 0.000 1.311 96 D HN -0.165 nan 8.370 nan 0.000 0.420 97 T N 0.095 114.525 114.554 -0.207 0.000 3.168 97 T HA 0.297 4.666 4.350 0.032 0.000 0.373 97 T C -1.227 173.053 174.700 -0.700 0.000 1.681 97 T CA -0.283 61.467 62.100 -0.584 0.000 1.135 97 T CB 0.883 69.391 68.868 -0.600 0.000 1.477 97 T HN 0.424 nan 8.240 nan 0.000 0.480 98 D N 2.041 121.924 120.400 -0.862 0.000 2.369 98 D HA 0.085 4.744 4.640 0.032 0.000 0.211 98 D C 0.888 177.175 176.300 -0.022 0.000 1.077 98 D CA 0.199 53.988 54.000 -0.351 0.000 0.842 98 D CB -0.146 40.495 40.800 -0.264 0.000 0.947 98 D HN 0.721 nan 8.370 nan 0.000 0.509 99 Y N 0.191 120.453 120.300 -0.063 0.000 3.299 99 Y HA -0.318 4.252 4.550 0.033 0.000 0.448 99 Y C 1.633 177.590 175.900 0.094 0.000 1.224 99 Y CA 1.717 59.872 58.100 0.092 0.000 2.431 99 Y CB -1.370 37.120 38.460 0.050 0.000 0.866 99 Y HN 0.105 nan 8.280 nan 0.000 0.499 100 K N 0.283 120.789 120.400 0.175 0.000 2.352 100 K HA 0.241 4.580 4.320 0.032 0.000 0.194 100 K C 1.250 177.891 176.600 0.068 0.000 1.038 100 K CA 0.949 57.288 56.287 0.086 0.000 1.023 100 K CB 0.475 33.024 32.500 0.081 0.000 0.840 100 K HN 0.501 nan 8.250 nan 0.000 0.519 101 K N -0.695 119.783 120.400 0.129 0.000 2.606 101 K HA 0.116 4.455 4.320 0.032 0.000 0.199 101 K C 0.105 176.946 176.600 0.401 0.000 1.403 101 K CA 0.058 56.477 56.287 0.219 0.000 1.011 101 K CB 0.693 33.357 32.500 0.274 0.000 1.623 101 K HN 0.037 nan 8.250 nan 0.000 0.512 102 Y N -0.256 120.218 120.300 0.289 0.000 2.633 102 Y HA 0.801 5.370 4.550 0.031 0.000 0.339 102 Y C -1.149 174.832 175.900 0.136 0.000 1.045 102 Y CA -1.567 56.693 58.100 0.266 0.000 1.098 102 Y CB 1.366 39.901 38.460 0.125 0.000 1.296 102 Y HN -0.093 nan 8.280 nan 0.000 0.494 103 L N 2.234 123.498 121.223 0.069 0.000 2.565 103 L HA 0.583 4.942 4.340 0.032 0.000 0.261 103 L C -2.218 174.664 176.870 0.020 0.000 0.932 103 L CA -0.624 54.111 54.840 -0.174 0.000 0.878 103 L CB 1.953 43.614 42.059 -0.663 0.000 1.333 103 L HN 0.798 nan 8.230 nan 0.000 0.409 104 L N 5.393 126.675 121.223 0.098 0.000 2.356 104 L HA 0.671 5.030 4.340 0.032 0.000 0.277 104 L C -0.910 176.071 176.870 0.185 0.000 0.996 104 L CA -0.594 54.327 54.840 0.135 0.000 0.822 104 L CB 1.593 43.782 42.059 0.216 0.000 1.256 104 L HN 0.570 nan 8.230 nan 0.000 0.413 105 F N 0.894 120.862 119.950 0.030 0.000 2.662 105 F HA 0.870 5.412 4.527 0.026 0.000 0.312 105 F C -0.975 174.866 175.800 0.069 0.000 1.113 105 F CA -1.224 56.791 58.000 0.025 0.000 0.951 105 F CB 1.266 40.240 39.000 -0.043 0.000 1.344 105 F HN 0.338 nan 8.300 nan 0.000 0.462 106 c N 2.256 120.913 118.600 0.096 0.000 2.994 106 c HA 0.878 5.467 4.570 0.032 0.000 0.304 106 c C -0.617 173.584 174.090 0.184 0.000 1.273 106 c CA -0.899 55.438 56.329 0.012 0.000 1.537 106 c CB 1.888 44.406 42.510 0.013 0.000 2.001 106 c HN 0.992 nan 8.230 nan 0.000 0.471 107 M N 1.546 121.220 119.600 0.124 0.000 2.324 107 M HA 0.763 5.262 4.480 0.032 0.000 0.288 107 M C -1.259 175.087 176.300 0.076 0.000 1.097 107 M CA -0.246 55.138 55.300 0.140 0.000 0.928 107 M CB 2.078 34.790 32.600 0.186 0.000 1.648 107 M HN 0.873 nan 8.290 nan 0.000 0.460 108 E N 1.946 122.185 120.200 0.065 0.000 2.369 108 E HA 0.613 4.982 4.350 0.032 0.000 0.270 108 E C -1.668 174.955 176.600 0.039 0.000 0.909 108 E CA -1.051 55.375 56.400 0.043 0.000 0.775 108 E CB 1.792 31.513 29.700 0.034 0.000 1.270 108 E HN 0.731 nan 8.360 nan 0.000 0.445 109 N N 0.923 119.641 118.700 0.029 0.000 2.444 109 N HA 0.107 4.866 4.740 0.032 0.000 0.262 109 N C 0.257 175.779 175.510 0.020 0.000 0.974 109 N CA -0.263 52.802 53.050 0.025 0.000 0.933 109 N CB 1.791 40.291 38.487 0.021 0.000 1.137 109 N HN 0.588 nan 8.380 nan 0.000 0.498 110 S N 2.441 118.153 115.700 0.020 0.000 2.400 110 S HA -0.305 4.185 4.470 0.032 0.000 0.234 110 S C 1.903 176.510 174.600 0.012 0.000 1.049 110 S CA 1.906 60.116 58.200 0.016 0.000 1.039 110 S CB -0.156 63.053 63.200 0.015 0.000 0.856 110 S HN 0.680 nan 8.310 nan 0.000 0.465 111 A N 0.442 123.269 122.820 0.012 0.000 1.873 111 A HA -0.032 4.307 4.320 0.032 0.000 0.218 111 A C 1.217 178.806 177.584 0.008 0.000 1.193 111 A CA 1.705 53.748 52.037 0.010 0.000 0.629 111 A CB -0.365 18.641 19.000 0.010 0.000 0.826 111 A HN 0.571 nan 8.150 nan 0.000 0.447 112 E N -0.974 119.231 120.200 0.009 0.000 3.037 112 E HA 0.248 4.617 4.350 0.032 0.000 0.220 112 E C -2.446 174.160 176.600 0.009 0.000 1.142 112 E CA -1.931 54.473 56.400 0.007 0.000 0.888 112 E CB 1.229 30.933 29.700 0.006 0.000 1.329 112 E HN 0.311 nan 8.360 nan 0.000 0.409 113 P HA 0.021 nan 4.420 nan 0.000 0.271 113 P C -0.211 177.095 177.300 0.009 0.000 1.535 113 P CA 0.561 63.667 63.100 0.011 0.000 0.820 113 P CB 0.373 32.080 31.700 0.010 0.000 1.606 114 E N -0.285 119.919 120.200 0.008 0.000 2.489 114 E HA 0.025 4.394 4.350 0.032 0.000 0.208 114 E C 0.768 177.372 176.600 0.007 0.000 0.814 114 E CA 0.161 56.565 56.400 0.007 0.000 1.348 114 E CB 0.283 29.985 29.700 0.003 0.000 1.334 114 E HN 0.234 nan 8.360 nan 0.000 0.672 115 Q N 0.845 120.648 119.800 0.005 0.000 2.233 115 Q HA 0.231 4.590 4.340 0.032 0.000 0.340 115 Q C 0.026 176.031 176.000 0.008 0.000 0.899 115 Q CA -0.179 55.626 55.803 0.003 0.000 1.139 115 Q CB 0.786 29.521 28.738 -0.005 0.000 1.273 115 Q HN 0.108 nan 8.270 nan 0.000 0.431 116 S N -0.619 115.088 115.700 0.012 0.000 2.530 116 S HA 0.234 4.723 4.470 0.032 0.000 0.203 116 S C -0.918 173.693 174.600 0.019 0.000 0.787 116 S CA -0.668 57.541 58.200 0.016 0.000 1.015 116 S CB -0.421 62.789 63.200 0.017 0.000 1.687 116 S HN 0.233 nan 8.310 nan 0.000 0.484 117 L N 2.505 123.737 121.223 0.015 0.000 2.295 117 L HA 0.934 5.293 4.340 0.032 0.000 0.281 117 L C -0.306 176.565 176.870 0.001 0.000 1.018 117 L CA -0.198 54.649 54.840 0.011 0.000 0.841 117 L CB 0.906 42.969 42.059 0.006 0.000 1.218 117 L HN 0.552 nan 8.230 nan 0.000 0.424 118 A N 4.318 127.138 122.820 0.001 0.000 2.350 118 A HA 0.851 5.190 4.320 0.032 0.000 0.324 118 A C -0.922 176.623 177.584 -0.064 0.000 1.118 118 A CA -0.483 51.543 52.037 -0.018 0.000 0.783 118 A CB 1.176 20.174 19.000 -0.004 0.000 1.236 118 A HN 0.743 nan 8.150 nan 0.000 0.457 119 c N 0.461 119.008 118.600 -0.089 0.000 2.802 119 c HA 0.829 5.418 4.570 0.032 0.000 0.307 119 c C -0.233 173.767 174.090 -0.150 0.000 1.222 119 c CA -0.517 55.712 56.329 -0.168 0.000 1.580 119 c CB 1.615 44.096 42.510 -0.048 0.000 2.119 119 c HN 0.963 nan 8.230 nan 0.000 0.479 120 Q N -0.108 119.354 119.800 -0.563 0.000 2.456 120 Q HA 0.528 4.887 4.340 0.032 0.000 0.284 120 Q C -1.460 174.090 176.000 -0.749 0.000 1.061 120 Q CA -0.441 55.013 55.803 -0.582 0.000 0.799 120 Q CB 2.421 30.813 28.738 -0.576 0.000 1.445 120 Q HN 0.819 nan 8.270 nan 0.000 0.411 121 C N 3.208 121.976 119.300 -0.886 0.000 2.291 121 C HA 0.612 5.091 4.460 0.032 0.000 0.322 121 C C -0.594 174.287 174.990 -0.182 0.000 1.205 121 C CA -0.364 58.229 59.018 -0.709 0.000 1.495 121 C CB -0.984 26.081 27.740 -1.126 0.000 2.127 121 C HN 0.678 nan 8.230 nan 0.000 0.452 122 L N 6.118 127.337 121.223 -0.006 0.000 2.387 122 L HA 0.870 5.229 4.340 0.032 0.000 0.266 122 L C 0.014 177.101 176.870 0.362 0.000 1.059 122 L CA -0.495 54.443 54.840 0.163 0.000 0.801 122 L CB 1.599 43.624 42.059 -0.058 0.000 1.223 122 L HN 0.597 nan 8.230 nan 0.000 0.456 123 V N -1.610 118.686 119.914 0.636 0.000 3.147 123 V HA 0.493 4.632 4.120 0.032 0.000 0.306 123 V C 0.282 176.702 176.094 0.544 0.000 1.209 123 V CA -0.998 61.677 62.300 0.624 0.000 1.023 123 V CB 2.090 34.129 31.823 0.360 0.000 1.059 123 V HN 0.632 nan 8.190 nan 0.000 0.435 124 R N 0.977 121.576 120.500 0.165 0.000 2.062 124 R HA 0.102 4.461 4.340 0.032 0.000 0.229 124 R C 1.098 177.446 176.300 0.081 0.000 1.128 124 R CA 1.628 57.623 56.100 -0.175 0.000 0.960 124 R CB -0.432 29.692 30.300 -0.293 0.000 0.855 124 R HN 1.002 nan 8.270 nan 0.000 0.432 125 T N -0.077 114.545 114.554 0.114 0.000 2.929 125 T HA 0.341 4.710 4.350 0.032 0.000 0.284 125 T C -2.321 172.377 174.700 -0.004 0.000 1.014 125 T CA -2.062 60.090 62.100 0.087 0.000 1.051 125 T CB 2.462 71.345 68.868 0.025 0.000 1.028 125 T HN -0.026 nan 8.240 nan 0.000 0.485 126 P HA 0.307 nan 4.420 nan 0.000 0.249 126 P C -0.466 176.688 177.300 -0.242 0.000 1.686 126 P CA 0.126 62.888 63.100 -0.563 0.000 0.873 126 P CB -0.119 31.106 31.700 -0.792 0.000 1.828 127 E N -0.490 119.647 120.200 -0.105 0.000 2.320 127 E HA 0.393 4.762 4.350 0.032 0.000 0.264 127 E C -0.881 175.717 176.600 -0.003 0.000 0.923 127 E CA -1.058 55.314 56.400 -0.046 0.000 0.796 127 E CB 1.895 31.584 29.700 -0.019 0.000 1.262 127 E HN -0.226 nan 8.360 nan 0.000 0.428 128 V N 2.816 122.733 119.914 0.006 0.000 2.389 128 V HA 0.134 4.273 4.120 0.032 0.000 0.264 128 V C -0.383 175.728 176.094 0.029 0.000 1.049 128 V CA -0.272 62.042 62.300 0.024 0.000 0.932 128 V CB 0.961 32.795 31.823 0.018 0.000 1.011 128 V HN 0.560 nan 8.190 nan 0.000 0.475 129 D N 4.320 124.745 120.400 0.042 0.000 2.479 129 D HA 0.106 4.765 4.640 0.032 0.000 0.218 129 D C 0.879 177.187 176.300 0.013 0.000 1.131 129 D CA -0.231 53.792 54.000 0.039 0.000 0.916 129 D CB 0.946 41.790 40.800 0.073 0.000 1.022 129 D HN 0.514 nan 8.370 nan 0.000 0.515 130 D N 2.350 122.754 120.400 0.008 0.000 2.133 130 D HA -0.216 4.443 4.640 0.032 0.000 0.195 130 D C 1.395 177.683 176.300 -0.021 0.000 0.997 130 D CA 0.953 54.952 54.000 -0.002 0.000 0.840 130 D CB 0.297 41.097 40.800 0.001 0.000 0.947 130 D HN 0.643 nan 8.370 nan 0.000 0.452 131 E N 0.488 120.670 120.200 -0.030 0.000 2.153 131 E HA -0.131 4.238 4.350 0.032 0.000 0.194 131 E C 1.973 178.482 176.600 -0.152 0.000 0.988 131 E CA 0.848 57.209 56.400 -0.065 0.000 0.811 131 E CB 0.097 29.770 29.700 -0.046 0.000 0.746 131 E HN 0.174 nan 8.360 nan 0.000 0.466 132 A N 0.890 123.613 122.820 -0.162 0.000 1.872 132 A HA -0.097 4.242 4.320 0.032 0.000 0.214 132 A C 2.155 179.657 177.584 -0.138 0.000 1.187 132 A CA 0.780 52.645 52.037 -0.288 0.000 0.614 132 A CB -0.575 18.357 19.000 -0.114 0.000 0.826 132 A HN 0.287 nan 8.150 nan 0.000 0.442 133 L N -0.526 120.673 121.223 -0.040 0.000 2.083 133 L HA -0.191 4.168 4.340 0.032 0.000 0.209 133 L C 2.708 179.620 176.870 0.070 0.000 1.083 133 L CA 1.202 56.071 54.840 0.049 0.000 0.752 133 L CB -0.500 41.584 42.059 0.043 0.000 0.899 133 L HN 0.407 nan 8.230 nan 0.000 0.433 134 E N 0.687 120.885 120.200 -0.004 0.000 2.023 134 E HA -0.241 4.128 4.350 0.032 0.000 0.196 134 E C 2.120 178.709 176.600 -0.018 0.000 1.003 134 E CA 1.407 57.797 56.400 -0.017 0.000 0.809 134 E CB -0.118 29.558 29.700 -0.040 0.000 0.755 134 E HN 0.494 nan 8.360 nan 0.000 0.449 135 K N -0.247 120.117 120.400 -0.060 0.000 2.209 135 K HA -0.141 4.198 4.320 0.032 0.000 0.204 135 K C 2.083 178.713 176.600 0.050 0.000 1.048 135 K CA 0.785 57.044 56.287 -0.046 0.000 0.940 135 K CB -0.235 32.173 32.500 -0.154 0.000 0.729 135 K HN 0.057 nan 8.250 nan 0.000 0.451 136 F N 2.746 122.637 119.950 -0.099 0.000 2.128 136 F HA -0.119 4.425 4.527 0.028 0.000 0.295 136 F C 1.548 177.307 175.800 -0.069 0.000 1.100 136 F CA 1.339 59.295 58.000 -0.073 0.000 1.260 136 F CB -0.137 38.823 39.000 -0.066 0.000 1.009 136 F HN -0.050 nan 8.300 nan 0.000 0.476 137 D N 0.205 120.581 120.400 -0.040 0.000 2.144 137 D HA -0.163 4.496 4.640 0.032 0.000 0.199 137 D C 2.225 178.437 176.300 -0.146 0.000 0.984 137 D CA 1.186 55.099 54.000 -0.144 0.000 0.834 137 D CB -0.294 40.471 40.800 -0.059 0.000 0.955 137 D HN 0.249 nan 8.370 nan 0.000 0.465 138 K N 0.212 120.560 120.400 -0.087 0.000 2.057 138 K HA -0.029 4.310 4.320 0.032 0.000 0.207 138 K C 1.842 178.388 176.600 -0.091 0.000 1.049 138 K CA 1.208 57.451 56.287 -0.073 0.000 0.931 138 K CB -0.026 32.449 32.500 -0.041 0.000 0.714 138 K HN 0.034 nan 8.250 nan 0.000 0.440 139 A N -0.102 122.657 122.820 -0.101 0.000 2.206 139 A HA -0.011 4.328 4.320 0.032 0.000 0.211 139 A C 1.564 179.041 177.584 -0.179 0.000 1.158 139 A CA 0.820 52.795 52.037 -0.103 0.000 0.761 139 A CB -0.006 18.964 19.000 -0.050 0.000 0.801 139 A HN 0.167 nan 8.150 nan 0.000 0.473 140 L N -0.493 120.572 121.223 -0.263 0.000 2.515 140 L HA 0.083 4.442 4.340 0.032 0.000 0.223 140 L C 2.226 178.970 176.870 -0.210 0.000 1.079 140 L CA 1.431 56.087 54.840 -0.306 0.000 0.857 140 L CB -0.166 41.600 42.059 -0.489 0.000 1.050 140 L HN 0.561 nan 8.230 nan 0.000 0.476 141 K N -0.284 120.017 120.400 -0.165 0.000 2.520 141 K HA -0.029 4.310 4.320 0.032 0.000 0.197 141 K C 1.254 177.791 176.600 -0.106 0.000 1.043 141 K CA 1.365 57.576 56.287 -0.127 0.000 0.944 141 K CB -0.158 32.284 32.500 -0.097 0.000 0.770 141 K HN 0.170 nan 8.250 nan 0.000 0.480 142 A N 0.971 123.728 122.820 -0.104 0.000 2.430 142 A HA 0.340 4.679 4.320 0.032 0.000 0.243 142 A C 0.246 177.781 177.584 -0.083 0.000 1.254 142 A CA -0.531 51.459 52.037 -0.079 0.000 0.914 142 A CB 0.233 19.196 19.000 -0.062 0.000 0.998 142 A HN 0.182 nan 8.150 nan 0.000 0.515 143 L N 0.233 121.389 121.223 -0.111 0.000 2.330 143 L HA 0.419 4.778 4.340 0.032 0.000 0.271 143 L C -2.082 174.714 176.870 -0.123 0.000 1.013 143 L CA -2.202 52.576 54.840 -0.104 0.000 0.816 143 L CB 2.070 44.056 42.059 -0.121 0.000 1.287 143 L HN -0.025 nan 8.230 nan 0.000 0.435 144 P HA 0.120 nan 4.420 nan 0.000 0.218 144 P C -0.756 176.452 177.300 -0.152 0.000 1.793 144 P CA -0.227 62.815 63.100 -0.097 0.000 0.941 144 P CB 0.186 31.913 31.700 0.046 0.000 1.919 145 M N 1.236 120.686 119.600 -0.251 0.000 2.185 145 M HA 0.138 4.637 4.480 0.032 0.000 0.357 145 M C 0.436 176.511 176.300 -0.375 0.000 1.260 145 M CA 0.070 55.246 55.300 -0.206 0.000 1.124 145 M CB -0.204 32.280 32.600 -0.193 0.000 1.600 145 M HN 0.210 nan 8.290 nan 0.000 0.467 146 H N 2.654 121.695 119.070 -0.048 0.000 2.510 146 H HA 0.635 5.209 4.556 0.031 0.000 0.266 146 H C -0.578 174.730 175.328 -0.035 0.000 1.146 146 H CA -0.103 55.922 56.048 -0.039 0.000 0.993 146 H CB 0.764 30.507 29.762 -0.031 0.000 1.727 146 H HN 0.618 nan 8.280 nan 0.000 0.590 147 I N 0.214 120.794 120.570 0.016 0.000 2.688 147 I HA 0.337 4.526 4.170 0.032 0.000 0.287 147 I C -1.908 174.197 176.117 -0.021 0.000 1.707 147 I CA -0.615 60.687 61.300 0.004 0.000 1.043 147 I CB 1.035 39.048 38.000 0.023 0.000 1.540 147 I HN 0.002 nan 8.210 nan 0.000 0.463 148 R N 6.018 126.501 120.500 -0.029 0.000 2.651 148 R HA 0.850 5.209 4.340 0.032 0.000 0.278 148 R C -1.956 174.315 176.300 -0.049 0.000 1.010 148 R CA -0.556 55.527 56.100 -0.028 0.000 0.896 148 R CB 2.161 32.438 30.300 -0.038 0.000 1.211 148 R HN 0.434 nan 8.270 nan 0.000 0.456 149 L N 0.100 121.276 121.223 -0.077 0.000 2.401 149 L HA 0.723 5.083 4.340 0.032 0.000 0.266 149 L C -0.554 176.112 176.870 -0.340 0.000 0.991 149 L CA -0.375 54.330 54.840 -0.224 0.000 0.818 149 L CB 2.332 44.219 42.059 -0.287 0.000 1.321 149 L HN 0.590 nan 8.230 nan 0.000 0.413 150 S N 1.161 116.604 115.700 -0.429 0.000 2.557 150 S HA 0.837 5.326 4.470 0.032 0.000 0.291 150 S C -1.092 173.243 174.600 -0.442 0.000 1.116 150 S CA -0.380 57.610 58.200 -0.350 0.000 0.992 150 S CB 0.523 63.653 63.200 -0.118 0.000 1.028 150 S HN 0.255 nan 8.310 nan 0.000 0.484 151 F N 2.628 122.643 119.950 0.108 0.000 2.457 151 F HA 0.531 5.074 4.527 0.026 0.000 0.330 151 F C 0.980 176.800 175.800 0.033 0.000 1.069 151 F CA -0.829 57.229 58.000 0.096 0.000 1.009 151 F CB 1.101 40.208 39.000 0.179 0.000 1.276 151 F HN 0.569 nan 8.300 nan 0.000 0.492 152 N N 0.988 119.820 118.700 0.221 0.000 2.443 152 N HA 0.304 5.063 4.740 0.032 0.000 0.293 152 N C -2.219 173.300 175.510 0.014 0.000 1.159 152 N CA -1.596 51.504 53.050 0.083 0.000 0.904 152 N CB 1.644 40.164 38.487 0.055 0.000 1.214 152 N HN 0.175 nan 8.380 nan 0.000 0.513 153 P HA -0.180 nan 4.420 nan 0.000 0.216 153 P C 1.030 178.260 177.300 -0.117 0.000 1.157 153 P CA 1.703 64.743 63.100 -0.100 0.000 0.880 153 P CB 0.110 31.762 31.700 -0.080 0.000 0.791 154 T N -0.675 113.836 114.554 -0.072 0.000 2.788 154 T HA -0.183 4.186 4.350 0.032 0.000 0.268 154 T C 1.753 176.391 174.700 -0.103 0.000 1.044 154 T CA 1.256 63.312 62.100 -0.073 0.000 1.139 154 T CB -0.647 68.199 68.868 -0.037 0.000 0.867 154 T HN 0.348 nan 8.240 nan 0.000 0.454 155 Q N 0.351 120.095 119.800 -0.094 0.000 2.230 155 Q HA 0.125 4.484 4.340 0.032 0.000 0.202 155 Q C 2.119 177.847 176.000 -0.454 0.000 0.963 155 Q CA 0.721 56.427 55.803 -0.161 0.000 0.866 155 Q CB -0.303 28.442 28.738 0.011 0.000 0.931 155 Q HN 0.484 nan 8.270 nan 0.000 0.452 156 L N 0.731 121.694 121.223 -0.433 0.000 2.465 156 L HA -0.099 4.260 4.340 0.032 0.000 0.224 156 L C 1.438 178.101 176.870 -0.344 0.000 1.145 156 L CA 0.652 55.145 54.840 -0.578 0.000 0.834 156 L CB -0.185 41.634 42.059 -0.399 0.000 0.944 156 L HN 0.222 nan 8.230 nan 0.000 0.451 157 E N -0.274 119.780 120.200 -0.244 0.000 2.511 157 E HA -0.010 4.359 4.350 0.032 0.000 0.196 157 E C 0.170 176.699 176.600 -0.119 0.000 1.066 157 E CA 0.171 56.493 56.400 -0.130 0.000 0.871 157 E CB 0.230 29.871 29.700 -0.098 0.000 0.863 157 E HN 0.330 nan 8.360 nan 0.000 0.520 158 E N 1.151 121.232 120.200 -0.198 0.000 2.133 158 E HA 0.030 4.399 4.350 0.032 0.000 0.274 158 E C 0.684 177.212 176.600 -0.121 0.000 0.930 158 E CA -0.179 56.136 56.400 -0.141 0.000 0.770 158 E CB 1.505 31.128 29.700 -0.129 0.000 1.104 158 E HN 0.222 nan 8.360 nan 0.000 0.403 159 Q N 1.007 120.770 119.800 -0.061 0.000 2.197 159 Q HA -0.202 4.157 4.340 0.032 0.000 0.211 159 Q C 1.110 177.066 176.000 -0.075 0.000 0.993 159 Q CA 1.633 57.413 55.803 -0.037 0.000 0.883 159 Q CB -0.196 28.520 28.738 -0.036 0.000 0.916 159 Q HN 0.322 nan 8.270 nan 0.000 0.418 160 c N 0.137 118.676 118.600 -0.102 0.000 2.863 160 c HA 0.271 4.860 4.570 0.032 0.000 0.284 160 c C -0.949 172.938 174.090 -0.339 0.000 1.426 160 c CA -0.630 55.596 56.329 -0.171 0.000 1.782 160 c CB -1.491 41.132 42.510 0.187 0.000 2.554 160 c HN 0.559 nan 8.230 nan 0.000 0.566 161 H N -0.109 118.576 119.070 -0.643 0.000 3.389 161 H HA -0.142 4.436 4.556 0.037 0.000 0.278 161 H C 0.603 175.795 175.328 -0.226 0.000 0.746 161 H CA 0.738 56.431 56.048 -0.591 0.000 0.842 161 H CB -0.930 28.138 29.762 -1.157 0.000 1.442 161 H HN 0.457 nan 8.280 nan 0.000 0.303 162 I N 0.000 120.543 120.570 -0.046 0.000 2.984 162 I HA 0.000 4.189 4.170 0.032 0.000 0.288 162 I CA 0.000 61.324 61.300 0.040 0.000 1.566 162 I CB 0.000 38.019 38.000 0.031 0.000 1.214 162 I HN 0.000 nan 8.210 nan 0.000 0.494