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 2vit_1_A DATA FIRST_RESID 1 DATA SEQUENCE QAVVTQESAL TTSPGETVTL TcRSSTGAVT TSNYANWVQE KPDHLFTGLI DATA SEQUENCE GGTNNRAPGV PARFSGSLIG DKAALTITGA QTEDEAIYFc ALWYSNHWVF DATA SEQUENCE GGGTKLTVLG QPKSSPSVTL FPPSSEELET NKATLVcTIT DFYPGVVTVD DATA SEQUENCE WKVDGTPVTQ GMETTQPSKQ SNNKYMASSY LTLTARAWER HSSYScQVTH DATA SEQUENCE EGHTVEKSLS 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.708 176.000 -0.486 0.000 1.003 1 Q CA 0.000 55.594 55.803 -0.348 0.000 1.022 1 Q CB 0.000 28.507 28.738 -0.385 0.000 1.108 2 A N 0.247 122.806 122.820 -0.435 0.000 6.647 2 A HA 0.073 4.393 4.320 -0.000 0.000 0.236 2 A C -0.701 176.761 177.584 -0.204 0.000 2.220 2 A CA 0.233 52.021 52.037 -0.415 0.000 0.695 2 A CB -0.767 17.713 19.000 -0.868 0.000 0.942 2 A HN 1.194 nan 8.150 nan 0.000 0.371 3 V N -0.202 119.662 119.914 -0.082 0.000 2.577 3 V HA 0.449 4.569 4.120 -0.000 0.000 0.294 3 V C -0.031 176.115 176.094 0.087 0.000 1.052 3 V CA -0.268 62.043 62.300 0.018 0.000 0.891 3 V CB 1.488 33.320 31.823 0.014 0.000 1.017 3 V HN 1.267 nan 8.190 nan 0.000 0.436 4 V N 4.720 124.720 119.914 0.143 0.000 2.470 4 V HA 0.391 4.511 4.120 -0.000 0.000 0.276 4 V C 0.735 176.902 176.094 0.122 0.000 1.040 4 V CA 0.165 62.558 62.300 0.153 0.000 1.008 4 V CB 1.253 33.182 31.823 0.177 0.000 0.990 4 V HN 1.017 nan 8.190 nan 0.000 0.477 5 T N 3.471 118.087 114.554 0.102 0.000 2.829 5 T HA 0.788 5.138 4.350 -0.000 0.000 0.280 5 T C -0.723 174.033 174.700 0.094 0.000 0.999 5 T CA -0.883 61.272 62.100 0.093 0.000 0.983 5 T CB 1.840 70.754 68.868 0.076 0.000 0.968 5 T HN 0.779 nan 8.240 nan 0.000 0.446 6 Q N 0.502 120.358 119.800 0.095 0.000 2.462 6 Q HA 0.577 4.917 4.340 -0.000 0.000 0.285 6 Q C -1.424 174.630 176.000 0.089 0.000 1.035 6 Q CA -1.211 54.656 55.803 0.107 0.000 0.799 6 Q CB 1.246 30.061 28.738 0.129 0.000 1.452 6 Q HN 0.480 nan 8.270 nan 0.000 0.404 7 E N 0.917 121.171 120.200 0.090 0.000 2.760 7 E HA -0.082 4.268 4.350 -0.000 0.000 0.268 7 E C 0.167 176.798 176.600 0.051 0.000 0.935 7 E CA 0.904 57.342 56.400 0.064 0.000 0.960 7 E CB 0.483 30.218 29.700 0.058 0.000 0.931 7 E HN 0.640 nan 8.360 nan 0.000 0.483 8 S N 1.355 117.078 115.700 0.038 0.000 2.348 8 S HA 0.001 4.471 4.470 -0.000 0.000 0.221 8 S C 0.502 175.115 174.600 0.021 0.000 1.033 8 S CA 1.112 59.330 58.200 0.030 0.000 1.010 8 S CB 0.121 63.338 63.200 0.028 0.000 0.891 8 S HN 0.684 nan 8.310 nan 0.000 0.442 9 A N -0.407 122.425 122.820 0.019 0.000 2.612 9 A HA 0.752 5.072 4.320 -0.000 0.000 0.293 9 A C -1.948 175.640 177.584 0.007 0.000 1.075 9 A CA -0.551 51.494 52.037 0.014 0.000 0.680 9 A CB 1.095 20.097 19.000 0.003 0.000 1.279 9 A HN 0.190 nan 8.150 nan 0.000 0.411 10 L N 0.139 121.363 121.223 0.001 0.000 2.445 10 L HA 0.794 5.134 4.340 -0.000 0.000 0.262 10 L C -0.244 176.613 176.870 -0.022 0.000 0.974 10 L CA 0.060 54.892 54.840 -0.013 0.000 0.822 10 L CB 2.573 44.620 42.059 -0.020 0.000 1.339 10 L HN 0.847 nan 8.230 nan 0.000 0.409 11 T N 1.936 116.471 114.554 -0.031 0.000 2.815 11 T HA 0.632 4.982 4.350 -0.000 0.000 0.289 11 T C -0.630 174.050 174.700 -0.033 0.000 1.000 11 T CA -0.130 61.950 62.100 -0.034 0.000 0.958 11 T CB 0.862 69.700 68.868 -0.051 0.000 0.944 11 T HN 0.710 nan 8.240 nan 0.000 0.442 12 T N 2.721 117.258 114.554 -0.028 0.000 2.807 12 T HA 0.830 5.180 4.350 -0.000 0.000 0.277 12 T C -0.832 173.860 174.700 -0.012 0.000 1.006 12 T CA -0.500 61.581 62.100 -0.031 0.000 1.006 12 T CB 1.277 70.113 68.868 -0.053 0.000 1.274 12 T HN 0.725 nan 8.240 nan 0.000 0.569 13 S N 1.460 117.152 115.700 -0.014 0.000 2.599 13 S HA 0.658 5.128 4.470 -0.000 0.000 0.287 13 S C -2.971 171.623 174.600 -0.010 0.000 1.105 13 S CA -1.410 56.791 58.200 0.001 0.000 0.899 13 S CB 1.380 64.581 63.200 0.002 0.000 1.100 13 S HN 0.551 nan 8.310 nan 0.000 0.482 14 P HA 0.282 nan 4.420 nan 0.000 0.264 14 P C 1.093 178.381 177.300 -0.020 0.000 1.183 14 P CA 1.377 64.471 63.100 -0.010 0.000 0.763 14 P CB 0.167 31.868 31.700 0.001 0.000 0.807 15 G N 1.847 110.627 108.800 -0.033 0.000 2.659 15 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.212 15 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.212 15 G C 0.139 175.009 174.900 -0.050 0.000 1.226 15 G CA -0.332 44.746 45.100 -0.037 0.000 0.739 15 G HN 0.559 nan 8.290 nan 0.000 0.528 16 E N 0.981 121.151 120.200 -0.049 0.000 2.461 16 E HA 0.346 4.695 4.350 -0.000 0.000 0.263 16 E C -0.390 176.162 176.600 -0.081 0.000 1.143 16 E CA 1.037 57.403 56.400 -0.057 0.000 0.994 16 E CB 0.190 29.859 29.700 -0.051 0.000 0.973 16 E HN 0.225 nan 8.360 nan 0.000 0.457 17 T N 1.610 116.113 114.554 -0.084 0.000 2.893 17 T HA 0.319 4.669 4.350 -0.000 0.000 0.324 17 T C -0.193 174.438 174.700 -0.116 0.000 1.082 17 T CA -0.652 61.382 62.100 -0.109 0.000 0.983 17 T CB 0.355 69.166 68.868 -0.094 0.000 1.005 17 T HN 0.322 nan 8.240 nan 0.000 0.475 18 V N 1.745 121.570 119.914 -0.150 0.000 2.837 18 V HA 0.847 4.967 4.120 -0.000 0.000 0.310 18 V C 0.110 176.097 176.094 -0.179 0.000 1.059 18 V CA -0.622 61.588 62.300 -0.149 0.000 1.004 18 V CB 1.615 33.344 31.823 -0.157 0.000 1.045 18 V HN 0.695 nan 8.190 nan 0.000 0.465 19 T N 4.899 119.364 114.554 -0.148 0.000 3.078 19 T HA 0.476 4.826 4.350 -0.000 0.000 0.328 19 T C -0.653 173.975 174.700 -0.120 0.000 0.987 19 T CA -0.395 61.611 62.100 -0.156 0.000 1.049 19 T CB 0.742 69.547 68.868 -0.106 0.000 1.011 19 T HN 0.500 nan 8.240 nan 0.000 0.463 20 L N 3.698 124.816 121.223 -0.176 0.000 2.436 20 L HA 0.593 4.933 4.340 -0.000 0.000 0.265 20 L C 1.296 178.219 176.870 0.088 0.000 1.168 20 L CA 0.018 54.839 54.840 -0.032 0.000 0.815 20 L CB 0.202 42.254 42.059 -0.012 0.000 1.109 20 L HN 0.784 nan 8.230 nan 0.000 0.462 21 T N -2.018 112.694 114.554 0.265 0.000 2.907 21 T HA 0.578 4.928 4.350 -0.000 0.000 0.290 21 T C -0.619 174.330 174.700 0.415 0.000 1.066 21 T CA -0.731 61.556 62.100 0.311 0.000 1.012 21 T CB 1.861 70.826 68.868 0.162 0.000 1.184 21 T HN 0.616 nan 8.240 nan 0.000 0.522 22 c N 1.726 120.521 118.600 0.325 0.000 2.571 22 c HA 0.626 5.196 4.570 -0.000 0.000 0.343 22 c C -0.103 174.061 174.090 0.125 0.000 1.082 22 c CA -0.554 55.877 56.329 0.170 0.000 1.339 22 c CB -0.393 42.135 42.510 0.031 0.000 1.893 22 c HN 0.977 nan 8.230 nan 0.000 0.445 23 R N 2.314 122.878 120.500 0.105 0.000 2.573 23 R HA 0.653 4.993 4.340 -0.000 0.000 0.272 23 R C -0.386 175.975 176.300 0.102 0.000 1.009 23 R CA -0.163 55.994 56.100 0.095 0.000 1.059 23 R CB 1.800 32.151 30.300 0.084 0.000 1.112 23 R HN 0.640 nan 8.270 nan 0.000 0.517 24 S N -0.105 115.658 115.700 0.105 0.000 2.605 24 S HA 0.085 4.555 4.470 -0.000 0.000 0.308 24 S C 1.050 175.706 174.600 0.093 0.000 1.113 24 S CA -0.609 57.676 58.200 0.142 0.000 1.049 24 S CB 1.397 64.713 63.200 0.193 0.000 1.001 24 S HN 0.725 nan 8.310 nan 0.000 0.480 25 S N 3.354 119.092 115.700 0.064 0.000 2.359 25 S HA -0.167 4.303 4.470 -0.000 0.000 0.224 25 S C 1.727 176.336 174.600 0.015 0.000 1.035 25 S CA 2.076 60.291 58.200 0.025 0.000 1.018 25 S CB -1.499 61.697 63.200 -0.007 0.000 0.876 25 S HN 0.933 nan 8.310 nan 0.000 0.448 26 T N -1.251 113.307 114.554 0.007 0.000 3.155 26 T HA 0.487 4.837 4.350 -0.000 0.000 0.264 26 T C 1.179 175.903 174.700 0.041 0.000 1.160 26 T CA 0.507 62.609 62.100 0.002 0.000 1.075 26 T CB -0.770 68.075 68.868 -0.039 0.000 0.921 26 T HN 1.218 nan 8.240 nan 0.000 0.533 27 G N 0.525 109.359 108.800 0.056 0.000 2.260 27 G HA2 0.406 4.366 3.960 -0.000 0.000 0.250 27 G HA3 0.406 4.366 3.960 -0.000 0.000 0.250 27 G C -0.872 174.064 174.900 0.060 0.000 1.340 27 G CA -0.463 44.667 45.100 0.051 0.000 1.056 27 G HN 0.740 nan 8.290 nan 0.000 0.471 28 A N -0.830 122.019 122.820 0.048 0.000 2.322 28 A HA 0.656 4.976 4.320 -0.000 0.000 0.269 28 A C 0.364 177.972 177.584 0.041 0.000 1.094 28 A CA 0.116 52.179 52.037 0.044 0.000 0.807 28 A CB 0.954 19.973 19.000 0.032 0.000 1.047 28 A HN 1.665 nan 8.150 nan 0.000 0.487 29 V N 2.786 122.723 119.914 0.038 0.000 2.339 29 V HA 0.291 4.411 4.120 -0.000 0.000 0.261 29 V C 1.009 177.105 176.094 0.002 0.000 1.058 29 V CA 0.148 62.456 62.300 0.014 0.000 0.897 29 V CB 0.127 31.970 31.823 0.033 0.000 1.052 29 V HN 1.065 nan 8.190 nan 0.000 0.480 30 T N 2.790 117.326 114.554 -0.030 0.000 2.814 30 T HA 0.104 4.454 4.350 -0.000 0.000 0.284 30 T C 1.439 176.102 174.700 -0.061 0.000 0.998 30 T CA 0.359 62.438 62.100 -0.034 0.000 0.935 30 T CB 1.376 70.221 68.868 -0.040 0.000 1.167 30 T HN 0.632 nan 8.240 nan 0.000 0.545 31 T N 1.231 115.756 114.554 -0.049 0.000 2.995 31 T HA -0.010 4.340 4.350 -0.000 0.000 0.269 31 T C 2.236 176.815 174.700 -0.202 0.000 1.091 31 T CA 1.165 63.237 62.100 -0.046 0.000 1.128 31 T CB -0.479 68.394 68.868 0.009 0.000 0.891 31 T HN 0.543 nan 8.240 nan 0.000 0.492 32 S N 1.586 117.142 115.700 -0.239 0.000 2.419 32 S HA -0.108 4.362 4.470 -0.000 0.000 0.235 32 S C 1.741 175.875 174.600 -0.777 0.000 1.019 32 S CA 1.046 59.001 58.200 -0.409 0.000 0.982 32 S CB -0.391 62.697 63.200 -0.186 0.000 0.789 32 S HN 0.637 nan 8.310 nan 0.000 0.490 33 N N -0.211 118.168 118.700 -0.535 0.000 2.463 33 N HA 0.043 4.783 4.740 -0.000 0.000 0.181 33 N C -0.613 174.672 175.510 -0.375 0.000 1.078 33 N CA 0.228 52.990 53.050 -0.479 0.000 0.902 33 N CB -0.042 38.233 38.487 -0.353 0.000 0.970 33 N HN 0.279 nan 8.380 nan 0.000 0.451 34 Y N -0.883 119.387 120.300 -0.050 0.000 3.491 34 Y HA -0.274 4.276 4.550 -0.000 0.000 0.215 34 Y C 0.578 176.557 175.900 0.131 0.000 1.219 34 Y CA -0.523 57.575 58.100 -0.002 0.000 1.485 34 Y CB -2.810 35.580 38.460 -0.117 0.000 1.450 34 Y HN 0.082 nan 8.280 nan 0.000 0.603 35 A N 1.005 123.929 122.820 0.175 0.000 2.600 35 A HA 0.023 4.343 4.320 -0.000 0.000 0.253 35 A C 0.765 178.461 177.584 0.187 0.000 0.997 35 A CA 0.725 52.842 52.037 0.134 0.000 0.820 35 A CB -0.011 19.080 19.000 0.151 0.000 0.888 35 A HN 0.565 nan 8.150 nan 0.000 0.508 36 N N 1.725 120.459 118.700 0.056 0.000 2.362 36 N HA 0.421 5.161 4.740 -0.000 0.000 0.298 36 N C -1.734 173.729 175.510 -0.077 0.000 1.048 36 N CA -0.261 52.814 53.050 0.040 0.000 0.858 36 N CB 1.120 39.514 38.487 -0.155 0.000 1.218 36 N HN 0.676 nan 8.380 nan 0.000 0.488 37 W N 3.008 124.391 121.300 0.137 0.000 2.338 37 W HA 0.391 5.051 4.660 -0.000 0.000 0.315 37 W C -0.304 176.345 176.519 0.216 0.000 1.005 37 W CA -0.516 56.953 57.345 0.207 0.000 1.380 37 W CB 0.988 30.579 29.460 0.219 0.000 1.235 37 W HN 0.024 nan 8.180 nan 0.000 0.409 38 V N 3.157 123.326 119.914 0.426 0.000 2.644 38 V HA 0.301 4.421 4.120 -0.000 0.000 0.295 38 V C 0.063 176.399 176.094 0.403 0.000 1.053 38 V CA -0.834 61.694 62.300 0.380 0.000 0.987 38 V CB 1.637 33.699 31.823 0.398 0.000 1.006 38 V HN 0.424 nan 8.190 nan 0.000 0.472 39 Q N 2.996 122.932 119.800 0.226 0.000 2.348 39 Q HA 0.356 4.696 4.340 -0.000 0.000 0.265 39 Q C -0.577 175.386 176.000 -0.063 0.000 0.998 39 Q CA -0.444 55.329 55.803 -0.050 0.000 0.831 39 Q CB 1.374 30.011 28.738 -0.169 0.000 1.251 39 Q HN 0.859 nan 8.270 nan 0.000 0.456 40 E N 4.607 124.730 120.200 -0.128 0.000 2.115 40 E HA 0.192 4.542 4.350 -0.000 0.000 0.282 40 E C -0.740 175.675 176.600 -0.309 0.000 0.987 40 E CA -0.577 55.600 56.400 -0.371 0.000 0.797 40 E CB 0.737 30.168 29.700 -0.448 0.000 1.086 40 E HN 0.345 nan 8.360 nan 0.000 0.397 41 K N 3.756 123.991 120.400 -0.275 0.000 2.209 41 K HA 0.401 4.721 4.320 -0.000 0.000 0.238 41 K C -2.363 174.120 176.600 -0.194 0.000 1.028 41 K CA -2.116 54.061 56.287 -0.184 0.000 0.935 41 K CB 0.105 32.530 32.500 -0.124 0.000 1.162 41 K HN 0.441 nan 8.250 nan 0.000 0.485 42 P HA -0.071 nan 4.420 nan 0.000 0.264 42 P C -0.850 176.313 177.300 -0.229 0.000 1.179 42 P CA 0.824 63.828 63.100 -0.159 0.000 0.763 42 P CB 0.237 31.875 31.700 -0.103 0.000 0.806 43 D N 1.569 121.752 120.400 -0.361 0.000 2.723 43 D HA -0.177 4.463 4.640 -0.000 0.000 0.236 43 D C -0.363 175.576 176.300 -0.601 0.000 1.138 43 D CA 0.896 54.546 54.000 -0.583 0.000 0.676 43 D CB -1.919 38.721 40.800 -0.266 0.000 1.069 43 D HN 0.783 nan 8.370 nan 0.000 0.430 44 H N -2.272 116.710 119.070 -0.148 0.000 2.262 44 H HA -0.133 4.423 4.556 -0.000 0.000 0.303 44 H C -0.003 175.246 175.328 -0.131 0.000 0.860 44 H CA 0.717 56.611 56.048 -0.256 0.000 1.000 44 H CB -1.524 28.200 29.762 -0.064 0.000 1.584 44 H HN 0.492 nan 8.280 nan 0.000 0.304 45 L N 3.353 124.499 121.223 -0.129 0.000 2.462 45 L HA 0.429 4.769 4.340 -0.000 0.000 0.255 45 L C -0.764 176.080 176.870 -0.043 0.000 1.076 45 L CA -0.931 53.912 54.840 0.005 0.000 0.920 45 L CB 0.151 42.192 42.059 -0.030 0.000 1.214 45 L HN 0.303 nan 8.230 nan 0.000 0.472 46 F N 1.738 121.692 119.950 0.007 0.000 2.410 46 F HA 0.448 4.975 4.527 0.000 0.000 0.334 46 F C 0.920 176.716 175.800 -0.007 0.000 1.134 46 F CA 0.194 58.193 58.000 -0.002 0.000 1.227 46 F CB 1.429 40.411 39.000 -0.031 0.000 1.194 46 F HN 0.239 nan 8.300 nan 0.000 0.571 47 T N 0.955 115.618 114.554 0.182 0.000 2.971 47 T HA 0.476 4.826 4.350 -0.000 0.000 0.304 47 T C -0.046 174.711 174.700 0.095 0.000 1.038 47 T CA -0.868 61.286 62.100 0.090 0.000 1.007 47 T CB 1.461 70.341 68.868 0.021 0.000 1.055 47 T HN 0.893 nan 8.240 nan 0.000 0.451 48 G N 1.473 110.313 108.800 0.067 0.000 2.441 48 G HA2 0.439 4.399 3.960 -0.000 0.000 0.243 48 G HA3 0.439 4.399 3.960 -0.000 0.000 0.243 48 G C 0.287 175.222 174.900 0.058 0.000 1.281 48 G CA -0.102 45.040 45.100 0.070 0.000 0.854 48 G HN 0.540 nan 8.290 nan 0.000 0.560 49 L N 1.598 122.886 121.223 0.108 0.000 2.638 49 L HA 0.542 4.882 4.340 -0.000 0.000 0.195 49 L C 0.668 177.595 176.870 0.096 0.000 1.065 49 L CA 0.647 55.528 54.840 0.069 0.000 0.859 49 L CB -0.015 42.133 42.059 0.148 0.000 1.269 49 L HN 0.494 nan 8.230 nan 0.000 0.484 50 I N -1.311 119.378 120.570 0.197 0.000 2.769 50 I HA 0.607 4.777 4.170 -0.000 0.000 0.298 50 I C -0.522 175.729 176.117 0.223 0.000 1.128 50 I CA -0.604 60.818 61.300 0.202 0.000 1.031 50 I CB 2.188 40.335 38.000 0.245 0.000 1.235 50 I HN 0.090 nan 8.210 nan 0.000 0.423 51 G N 1.541 110.441 108.800 0.168 0.000 2.660 51 G HA2 0.521 4.481 3.960 -0.000 0.000 0.294 51 G HA3 0.521 4.481 3.960 -0.000 0.000 0.294 51 G C 0.249 175.239 174.900 0.150 0.000 1.369 51 G CA -0.248 44.941 45.100 0.149 0.000 0.912 51 G HN 1.069 nan 8.290 nan 0.000 0.479 52 G N -0.248 108.658 108.800 0.177 0.000 2.258 52 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.274 52 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.274 52 G C 1.062 176.080 174.900 0.196 0.000 1.021 52 G CA 1.438 46.649 45.100 0.185 0.000 0.798 52 G HN 2.090 nan 8.290 nan 0.000 0.507 53 T N -2.630 112.063 114.554 0.231 0.000 11.026 53 T HA -0.350 4.000 4.350 -0.000 0.000 0.370 53 T C 1.273 176.097 174.700 0.207 0.000 1.769 53 T CA 2.408 64.649 62.100 0.234 0.000 2.867 53 T CB -1.525 67.445 68.868 0.169 0.000 2.395 53 T HN 1.990 nan 8.240 nan 0.000 0.767 54 N N -0.198 118.593 118.700 0.150 0.000 1.986 54 N HA 0.212 4.952 4.740 -0.000 0.000 0.227 54 N C -0.664 174.899 175.510 0.088 0.000 1.387 54 N CA -0.383 52.733 53.050 0.109 0.000 0.810 54 N CB 0.149 38.684 38.487 0.080 0.000 1.140 54 N HN 0.224 nan 8.380 nan 0.000 0.504 55 N N 1.668 120.422 118.700 0.091 0.000 2.402 55 N HA 0.086 4.826 4.740 -0.000 0.000 0.259 55 N C -0.752 174.798 175.510 0.067 0.000 1.167 55 N CA -0.344 52.745 53.050 0.066 0.000 0.949 55 N CB 0.641 39.158 38.487 0.051 0.000 1.212 55 N HN 0.236 nan 8.380 nan 0.000 0.493 56 R N 2.352 122.886 120.500 0.057 0.000 2.404 56 R HA 0.217 4.557 4.340 -0.000 0.000 0.315 56 R C -0.269 176.050 176.300 0.031 0.000 1.032 56 R CA -0.340 55.791 56.100 0.052 0.000 0.992 56 R CB 0.179 30.511 30.300 0.053 0.000 0.959 56 R HN 0.550 nan 8.270 nan 0.000 0.428 57 A N 7.078 129.913 122.820 0.024 0.000 2.477 57 A HA 0.205 4.525 4.320 -0.000 0.000 0.246 57 A C -1.509 176.071 177.584 -0.007 0.000 1.078 57 A CA -1.316 50.726 52.037 0.009 0.000 0.770 57 A CB 0.149 19.153 19.000 0.008 0.000 1.011 57 A HN 0.758 nan 8.150 nan 0.000 0.494 58 P HA -0.323 nan 4.420 nan 0.000 0.214 58 P C 1.707 178.999 177.300 -0.013 0.000 0.989 58 P CA 2.779 65.876 63.100 -0.005 0.000 1.008 58 P CB -0.072 31.625 31.700 -0.005 0.000 0.747 59 G N -1.095 107.692 108.800 -0.022 0.000 2.450 59 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.220 59 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.220 59 G C 0.273 175.142 174.900 -0.052 0.000 1.130 59 G CA 0.341 45.424 45.100 -0.030 0.000 0.760 59 G HN 0.281 nan 8.290 nan 0.000 0.557 60 V N 2.752 122.612 119.914 -0.090 0.000 2.584 60 V HA 0.055 4.175 4.120 -0.000 0.000 0.303 60 V C -1.564 174.488 176.094 -0.070 0.000 1.035 60 V CA -0.926 61.265 62.300 -0.181 0.000 1.172 60 V CB 0.690 32.389 31.823 -0.207 0.000 0.896 60 V HN 0.131 nan 8.190 nan 0.000 0.486 61 P HA 0.100 nan 4.420 nan 0.000 0.268 61 P C 0.634 178.075 177.300 0.234 0.000 1.208 61 P CA 0.204 63.398 63.100 0.158 0.000 0.777 61 P CB 0.646 32.532 31.700 0.311 0.000 0.875 62 A N 3.874 126.786 122.820 0.152 0.000 1.978 62 A HA -0.235 4.085 4.320 -0.000 0.000 0.220 62 A C 1.885 179.553 177.584 0.140 0.000 1.170 62 A CA 1.640 53.749 52.037 0.120 0.000 0.636 62 A CB -1.003 18.037 19.000 0.067 0.000 0.810 62 A HN 0.693 nan 8.150 nan 0.000 0.448 63 R N -1.687 118.903 120.500 0.150 0.000 2.355 63 R HA -0.026 4.314 4.340 -0.000 0.000 0.219 63 R C -0.711 175.515 176.300 -0.124 0.000 1.107 63 R CA 0.539 56.635 56.100 -0.006 0.000 1.021 63 R CB -0.563 29.671 30.300 -0.111 0.000 0.852 63 R HN 0.333 nan 8.270 nan 0.000 0.475 64 F N 0.759 120.689 119.950 -0.034 0.000 2.408 64 F HA 0.416 4.943 4.527 -0.000 0.000 0.344 64 F C 0.269 176.028 175.800 -0.068 0.000 1.112 64 F CA -0.921 57.042 58.000 -0.061 0.000 1.096 64 F CB 1.883 40.869 39.000 -0.024 0.000 1.129 64 F HN -0.116 nan 8.300 nan 0.000 0.486 65 S N 1.593 117.305 115.700 0.021 0.000 2.538 65 S HA 0.810 5.280 4.470 -0.000 0.000 0.288 65 S C -0.371 174.188 174.600 -0.069 0.000 1.108 65 S CA -0.583 57.612 58.200 -0.008 0.000 0.971 65 S CB 1.300 64.480 63.200 -0.033 0.000 1.041 65 S HN 0.913 nan 8.310 nan 0.000 0.483 66 G N 1.581 110.371 108.800 -0.018 0.000 2.389 66 G HA2 0.664 4.624 3.960 -0.000 0.000 0.328 66 G HA3 0.664 4.624 3.960 -0.000 0.000 0.328 66 G C -0.527 174.387 174.900 0.023 0.000 1.133 66 G CA -0.181 44.912 45.100 -0.011 0.000 0.891 66 G HN 1.342 nan 8.290 nan 0.000 0.485 67 S N 0.595 116.322 115.700 0.046 0.000 2.611 67 S HA 0.519 4.989 4.470 -0.000 0.000 0.270 67 S C -1.735 172.918 174.600 0.088 0.000 1.131 67 S CA -0.909 57.324 58.200 0.056 0.000 0.826 67 S CB 1.250 64.461 63.200 0.019 0.000 1.095 67 S HN 0.468 nan 8.310 nan 0.000 0.461 68 L N 1.921 123.188 121.223 0.072 0.000 2.272 68 L HA 0.579 4.919 4.340 -0.000 0.000 0.289 68 L C -0.515 176.387 176.870 0.053 0.000 1.032 68 L CA -0.421 54.464 54.840 0.075 0.000 0.810 68 L CB 0.718 42.814 42.059 0.062 0.000 1.205 68 L HN 0.763 nan 8.230 nan 0.000 0.422 69 I N 3.405 124.009 120.570 0.057 0.000 2.502 69 I HA 0.444 4.614 4.170 -0.000 0.000 0.276 69 I C 0.898 177.041 176.117 0.043 0.000 1.057 69 I CA -0.098 61.226 61.300 0.040 0.000 1.163 69 I CB 1.028 39.048 38.000 0.035 0.000 1.288 69 I HN 0.837 nan 8.210 nan 0.000 0.479 70 G N 5.643 114.464 108.800 0.035 0.000 2.523 70 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.271 70 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.271 70 G C 0.368 175.292 174.900 0.040 0.000 1.146 70 G CA 0.387 45.507 45.100 0.034 0.000 0.961 70 G HN 0.700 nan 8.290 nan 0.000 0.549 71 D N 1.337 121.763 120.400 0.043 0.000 2.368 71 D HA 0.195 4.835 4.640 -0.000 0.000 0.218 71 D C 0.776 177.111 176.300 0.059 0.000 1.112 71 D CA 0.874 54.901 54.000 0.045 0.000 0.834 71 D CB -0.006 40.818 40.800 0.039 0.000 0.953 71 D HN 0.955 nan 8.370 nan 0.000 0.505 72 K N -0.696 119.747 120.400 0.072 0.000 2.443 72 K HA 0.743 5.063 4.320 -0.000 0.000 0.251 72 K C -0.910 175.767 176.600 0.128 0.000 0.972 72 K CA -1.129 55.217 56.287 0.098 0.000 0.833 72 K CB 2.255 34.817 32.500 0.103 0.000 1.317 72 K HN -0.108 nan 8.250 nan 0.000 0.441 73 A N 0.830 123.758 122.820 0.180 0.000 2.271 73 A HA 0.798 5.118 4.320 -0.000 0.000 0.288 73 A C -0.632 177.175 177.584 0.372 0.000 1.094 73 A CA -0.232 51.963 52.037 0.264 0.000 0.828 73 A CB 0.818 20.002 19.000 0.308 0.000 1.091 73 A HN 0.955 nan 8.150 nan 0.000 0.493 74 A N -0.392 122.621 122.820 0.321 0.000 2.564 74 A HA 0.783 5.103 4.320 -0.000 0.000 0.288 74 A C -1.558 175.857 177.584 -0.281 0.000 1.164 74 A CA -0.426 51.688 52.037 0.129 0.000 0.712 74 A CB 1.370 20.386 19.000 0.026 0.000 1.303 74 A HN 2.009 nan 8.150 nan 0.000 0.418 75 L N -0.332 120.519 121.223 -0.619 0.000 2.482 75 L HA 0.802 5.142 4.340 -0.000 0.000 0.263 75 L C -1.117 175.477 176.870 -0.459 0.000 0.957 75 L CA 0.245 54.615 54.840 -0.783 0.000 0.836 75 L CB 2.338 43.506 42.059 -1.484 0.000 1.324 75 L HN 0.622 nan 8.230 nan 0.000 0.406 76 T N 6.266 120.623 114.554 -0.329 0.000 2.906 76 T HA 0.559 4.909 4.350 -0.000 0.000 0.302 76 T C -0.212 174.294 174.700 -0.322 0.000 1.002 76 T CA -0.177 61.758 62.100 -0.274 0.000 0.988 76 T CB 0.624 69.380 68.868 -0.185 0.000 0.972 76 T HN 0.455 nan 8.240 nan 0.000 0.447 77 I N 3.275 123.604 120.570 -0.403 0.000 2.337 77 I HA 0.184 4.354 4.170 -0.000 0.000 0.291 77 I C 0.448 176.356 176.117 -0.348 0.000 1.046 77 I CA -0.174 60.799 61.300 -0.545 0.000 1.324 77 I CB 0.846 38.495 38.000 -0.585 0.000 1.409 77 I HN 0.484 nan 8.210 nan 0.000 0.494 78 T N 5.246 119.620 114.554 -0.299 0.000 3.016 78 T HA 0.427 4.777 4.350 -0.000 0.000 0.335 78 T C 0.600 175.207 174.700 -0.156 0.000 1.176 78 T CA -0.242 61.747 62.100 -0.184 0.000 0.987 78 T CB 0.565 69.354 68.868 -0.132 0.000 1.073 78 T HN 1.023 nan 8.240 nan 0.000 0.547 79 G N 2.622 111.338 108.800 -0.140 0.000 2.526 79 G HA2 0.077 4.037 3.960 -0.000 0.000 0.225 79 G HA3 0.077 4.037 3.960 -0.000 0.000 0.225 79 G C 0.189 175.022 174.900 -0.112 0.000 1.120 79 G CA -0.553 44.487 45.100 -0.101 0.000 0.904 79 G HN 1.054 nan 8.290 nan 0.000 0.498 80 A N -0.163 122.577 122.820 -0.134 0.000 2.561 80 A HA 0.523 4.843 4.320 -0.000 0.000 0.234 80 A C 0.691 178.244 177.584 -0.052 0.000 1.055 80 A CA 0.826 52.790 52.037 -0.122 0.000 0.756 80 A CB 0.317 19.246 19.000 -0.119 0.000 0.986 80 A HN 0.722 nan 8.150 nan 0.000 0.505 81 Q N -0.160 119.630 119.800 -0.016 0.000 2.399 81 Q HA 0.371 4.711 4.340 -0.000 0.000 0.276 81 Q C 1.264 177.289 176.000 0.042 0.000 1.098 81 Q CA -0.070 55.743 55.803 0.017 0.000 0.827 81 Q CB 1.584 30.342 28.738 0.033 0.000 1.386 81 Q HN 0.918 nan 8.270 nan 0.000 0.443 82 T N -2.278 112.302 114.554 0.044 0.000 2.760 82 T HA -0.244 4.106 4.350 -0.000 0.000 0.269 82 T C 1.021 175.767 174.700 0.076 0.000 1.047 82 T CA 1.877 64.013 62.100 0.058 0.000 1.139 82 T CB -0.321 68.575 68.868 0.046 0.000 0.855 82 T HN 0.784 nan 8.240 nan 0.000 0.471 83 E N 1.160 121.406 120.200 0.077 0.000 2.335 83 E HA 0.037 4.387 4.350 -0.000 0.000 0.191 83 E C 0.387 177.078 176.600 0.150 0.000 1.150 83 E CA 0.147 56.603 56.400 0.094 0.000 1.001 83 E CB -0.115 29.633 29.700 0.081 0.000 1.127 83 E HN 0.504 nan 8.360 nan 0.000 0.462 84 D N 0.990 121.490 120.400 0.166 0.000 2.500 84 D HA -0.008 4.632 4.640 -0.000 0.000 0.217 84 D C -0.242 176.241 176.300 0.304 0.000 1.159 84 D CA -0.080 54.082 54.000 0.269 0.000 0.828 84 D CB 0.530 41.429 40.800 0.167 0.000 1.039 84 D HN 0.305 nan 8.370 nan 0.000 0.512 85 E N 1.327 121.644 120.200 0.195 0.000 2.417 85 E HA 0.316 4.666 4.350 -0.000 0.000 0.261 85 E C -0.553 176.152 176.600 0.175 0.000 1.000 85 E CA -0.102 56.407 56.400 0.182 0.000 0.919 85 E CB 0.474 30.252 29.700 0.130 0.000 0.955 85 E HN 0.156 nan 8.360 nan 0.000 0.455 86 A N 3.701 126.644 122.820 0.206 0.000 2.441 86 A HA 0.352 4.672 4.320 -0.000 0.000 0.295 86 A C -1.876 175.713 177.584 0.008 0.000 0.992 86 A CA -0.889 51.155 52.037 0.011 0.000 0.603 86 A CB 0.302 19.168 19.000 -0.225 0.000 1.385 86 A HN 0.418 nan 8.150 nan 0.000 0.470 87 I N 1.015 121.502 120.570 -0.138 0.000 2.315 87 I HA 0.445 4.615 4.170 -0.000 0.000 0.291 87 I C -1.062 174.918 176.117 -0.230 0.000 1.006 87 I CA -0.002 61.222 61.300 -0.126 0.000 1.265 87 I CB 0.477 38.387 38.000 -0.150 0.000 1.387 87 I HN 0.423 nan 8.210 nan 0.000 0.475 88 Y N 6.457 126.728 120.300 -0.048 0.000 2.434 88 Y HA 0.456 5.006 4.550 -0.000 0.000 0.341 88 Y C -0.324 175.642 175.900 0.110 0.000 0.965 88 Y CA -0.477 57.719 58.100 0.160 0.000 1.205 88 Y CB 0.435 39.058 38.460 0.272 0.000 1.121 88 Y HN 0.325 nan 8.280 nan 0.000 0.507 89 F N 2.429 122.601 119.950 0.369 0.000 2.404 89 F HA 0.367 4.894 4.527 0.000 0.000 0.345 89 F C 0.434 176.322 175.800 0.146 0.000 1.110 89 F CA -0.709 57.465 58.000 0.290 0.000 1.130 89 F CB 0.789 39.979 39.000 0.316 0.000 1.129 89 F HN 0.418 nan 8.300 nan 0.000 0.500 90 c N 4.181 122.812 118.600 0.052 0.000 2.319 90 c HA 0.909 5.479 4.570 -0.000 0.000 0.335 90 c C -0.221 173.759 174.090 -0.183 0.000 1.274 90 c CA -0.387 55.609 56.329 -0.554 0.000 1.806 90 c CB -0.807 41.166 42.510 -0.896 0.000 2.329 90 c HN 0.911 nan 8.230 nan 0.000 0.524 91 A N 6.693 129.334 122.820 -0.299 0.000 2.356 91 A HA 0.791 5.111 4.320 -0.000 0.000 0.310 91 A C -1.142 176.455 177.584 0.022 0.000 1.075 91 A CA -0.503 51.344 52.037 -0.316 0.000 0.746 91 A CB 0.758 19.174 19.000 -0.973 0.000 1.221 91 A HN 0.951 nan 8.150 nan 0.000 0.443 92 L N 2.823 124.111 121.223 0.109 0.000 2.333 92 L HA 0.398 4.738 4.340 -0.000 0.000 0.280 92 L C -0.455 176.308 176.870 -0.178 0.000 1.004 92 L CA -0.582 54.239 54.840 -0.032 0.000 0.820 92 L CB 1.679 43.580 42.059 -0.263 0.000 1.247 92 L HN 0.865 nan 8.230 nan 0.000 0.416 93 W N 4.684 125.592 121.300 -0.654 0.000 2.287 93 W HA 0.297 4.957 4.660 -0.000 0.000 0.313 93 W C -1.835 174.230 176.519 -0.756 0.000 1.267 93 W CA -0.335 56.447 57.345 -0.939 0.000 1.201 93 W CB 0.811 29.628 29.460 -1.071 0.000 1.196 93 W HN 0.415 nan 8.180 nan 0.000 0.536 94 Y N 4.073 123.907 120.300 -0.777 0.000 2.535 94 Y HA 0.115 4.665 4.550 -0.000 0.000 0.341 94 Y C 0.525 175.968 175.900 -0.760 0.000 1.041 94 Y CA -0.860 56.900 58.100 -0.567 0.000 1.307 94 Y CB 0.599 38.889 38.460 -0.284 0.000 1.095 94 Y HN 0.424 nan 8.280 nan 0.000 0.534 95 S N 3.544 118.770 115.700 -0.790 0.000 3.386 95 S HA -0.262 4.208 4.470 -0.000 0.000 0.403 95 S C 0.295 174.385 174.600 -0.850 0.000 0.893 95 S CA 0.811 58.668 58.200 -0.573 0.000 1.336 95 S CB -1.162 61.942 63.200 -0.160 0.000 0.925 95 S HN 0.976 nan 8.310 nan 0.000 0.589 96 N N 0.204 117.897 118.700 -1.677 0.000 2.735 96 N HA -0.211 4.529 4.740 -0.000 0.000 0.248 96 N C -0.526 174.266 175.510 -1.197 0.000 1.083 96 N CA 1.452 53.762 53.050 -1.234 0.000 0.703 96 N CB -1.065 37.161 38.487 -0.435 0.000 1.005 96 N HN 0.903 nan 8.380 nan 0.000 0.550 97 H N -1.766 116.754 119.070 -0.918 0.000 3.017 97 H HA 0.316 4.872 4.556 -0.000 0.000 0.340 97 H C -0.836 174.265 175.328 -0.378 0.000 1.014 97 H CA -0.553 55.250 56.048 -0.409 0.000 1.341 97 H CB 0.689 30.287 29.762 -0.274 0.000 1.739 97 H HN 0.122 nan 8.280 nan 0.000 0.506 98 W N 2.662 123.992 121.300 0.049 0.000 2.359 98 W HA 0.596 5.256 4.660 -0.000 0.000 0.344 98 W C -0.579 175.989 176.519 0.081 0.000 1.170 98 W CA -0.588 56.784 57.345 0.046 0.000 1.296 98 W CB 1.440 30.893 29.460 -0.011 0.000 1.197 98 W HN 0.234 nan 8.180 nan 0.000 0.618 99 V N 3.607 123.747 119.914 0.377 0.000 2.559 99 V HA 0.234 4.354 4.120 -0.000 0.000 0.289 99 V C -0.545 175.696 176.094 0.244 0.000 1.036 99 V CA -1.093 61.400 62.300 0.323 0.000 0.887 99 V CB 0.154 32.221 31.823 0.406 0.000 1.022 99 V HN 0.322 nan 8.190 nan 0.000 0.442 100 F N 2.047 122.108 119.950 0.185 0.000 2.375 100 F HA 0.709 5.236 4.527 -0.000 0.000 0.313 100 F C 1.348 177.242 175.800 0.156 0.000 1.176 100 F CA 0.601 58.686 58.000 0.141 0.000 1.142 100 F CB 0.833 39.877 39.000 0.074 0.000 1.275 100 F HN 0.536 nan 8.300 nan 0.000 0.544 101 G N -0.469 108.576 108.800 0.409 0.000 2.511 101 G HA2 0.419 4.379 3.960 -0.000 0.000 0.316 101 G HA3 0.419 4.379 3.960 -0.000 0.000 0.316 101 G C 0.859 175.964 174.900 0.342 0.000 1.210 101 G CA -0.383 44.881 45.100 0.274 0.000 0.969 101 G HN 0.876 nan 8.290 nan 0.000 0.492 102 G N -1.313 107.619 108.800 0.220 0.000 2.509 102 G HA2 0.423 4.383 3.960 -0.000 0.000 0.218 102 G HA3 0.423 4.383 3.960 -0.000 0.000 0.218 102 G C 1.055 176.032 174.900 0.127 0.000 1.124 102 G CA 1.088 46.309 45.100 0.202 0.000 0.776 102 G HN 2.038 nan 8.290 nan 0.000 0.547 103 G N -1.992 106.786 108.800 -0.037 0.000 2.719 103 G HA2 0.135 4.095 3.960 -0.000 0.000 0.686 103 G HA3 0.135 4.095 3.960 -0.000 0.000 0.686 103 G C -0.518 174.245 174.900 -0.229 0.000 1.201 103 G CA -0.345 44.418 45.100 -0.561 0.000 0.768 103 G HN 0.616 nan 8.290 nan 0.000 0.629 104 T N 1.483 115.948 114.554 -0.149 0.000 2.829 104 T HA 0.592 4.942 4.350 -0.000 0.000 0.280 104 T C 0.114 174.832 174.700 0.029 0.000 0.999 104 T CA -0.551 61.554 62.100 0.009 0.000 0.983 104 T CB 1.764 70.701 68.868 0.115 0.000 0.968 104 T HN 0.759 nan 8.240 nan 0.000 0.446 105 K N 3.035 123.452 120.400 0.028 0.000 2.253 105 K HA 0.526 4.846 4.320 -0.000 0.000 0.277 105 K C -1.220 175.425 176.600 0.075 0.000 1.053 105 K CA -0.791 55.524 56.287 0.047 0.000 0.892 105 K CB 0.240 32.753 32.500 0.021 0.000 1.102 105 K HN 0.374 nan 8.250 nan 0.000 0.469 106 L N 4.312 125.619 121.223 0.141 0.000 2.282 106 L HA 0.516 4.856 4.340 -0.000 0.000 0.288 106 L C -0.915 176.006 176.870 0.085 0.000 1.033 106 L CA 0.265 55.167 54.840 0.103 0.000 0.807 106 L CB 1.588 43.719 42.059 0.120 0.000 1.209 106 L HN 0.763 nan 8.230 nan 0.000 0.423 107 T N 4.012 118.586 114.554 0.034 0.000 2.859 107 T HA 0.575 4.925 4.350 -0.000 0.000 0.281 107 T C -0.405 174.317 174.700 0.037 0.000 1.005 107 T CA -0.492 61.624 62.100 0.028 0.000 1.025 107 T CB 1.641 70.488 68.868 -0.035 0.000 0.977 107 T HN 0.309 nan 8.240 nan 0.000 0.458 108 V N 4.306 124.262 119.914 0.071 0.000 2.313 108 V HA 0.163 4.283 4.120 -0.000 0.000 0.262 108 V C -0.272 175.884 176.094 0.102 0.000 1.011 108 V CA -0.959 61.380 62.300 0.064 0.000 0.858 108 V CB 0.460 32.319 31.823 0.059 0.000 1.104 108 V HN 0.725 nan 8.190 nan 0.000 0.456 109 L N 3.353 124.640 121.223 0.107 0.000 2.908 109 L HA -0.053 4.287 4.340 -0.000 0.000 0.288 109 L C 1.430 178.387 176.870 0.146 0.000 1.067 109 L CA 1.322 56.269 54.840 0.179 0.000 1.021 109 L CB -0.946 41.186 42.059 0.123 0.000 1.453 109 L HN 0.665 nan 8.230 nan 0.000 0.448 110 G N 3.444 112.338 108.800 0.155 0.000 3.228 110 G HA2 0.238 4.198 3.960 -0.000 0.000 0.245 110 G HA3 0.238 4.198 3.960 -0.000 0.000 0.245 110 G C 0.373 175.253 174.900 -0.035 0.000 1.051 110 G CA 0.193 45.320 45.100 0.044 0.000 0.809 110 G HN 0.638 nan 8.290 nan 0.000 0.531 111 Q N -0.509 119.245 119.800 -0.076 0.000 2.565 111 Q HA 0.617 4.957 4.340 -0.000 0.000 0.294 111 Q C -3.224 172.756 176.000 -0.033 0.000 1.005 111 Q CA -1.952 53.747 55.803 -0.174 0.000 0.771 111 Q CB 1.204 29.690 28.738 -0.419 0.000 1.486 111 Q HN -0.140 nan 8.270 nan 0.000 0.422 112 P HA -0.004 nan 4.420 nan 0.000 0.268 112 P C -1.111 176.325 177.300 0.226 0.000 1.205 112 P CA -0.254 62.899 63.100 0.089 0.000 0.771 112 P CB 0.546 32.272 31.700 0.044 0.000 0.858 113 K N 2.276 122.825 120.400 0.248 0.000 2.484 113 K HA 0.114 4.434 4.320 -0.000 0.000 0.280 113 K C -0.396 176.365 176.600 0.268 0.000 1.013 113 K CA 0.503 56.962 56.287 0.286 0.000 1.029 113 K CB 0.113 32.698 32.500 0.141 0.000 0.902 113 K HN 0.318 nan 8.250 nan 0.000 0.481 114 S N 2.288 118.202 115.700 0.355 0.000 2.500 114 S HA 0.308 4.778 4.470 -0.000 0.000 0.301 114 S C -1.163 173.627 174.600 0.317 0.000 1.092 114 S CA -0.683 57.683 58.200 0.277 0.000 1.030 114 S CB 1.379 64.730 63.200 0.251 0.000 1.031 114 S HN 0.628 nan 8.310 nan 0.000 0.483 115 S N 5.338 121.176 115.700 0.229 0.000 2.565 115 S HA 0.457 4.927 4.470 -0.000 0.000 0.274 115 S C -2.301 172.369 174.600 0.117 0.000 1.309 115 S CA -0.877 57.451 58.200 0.214 0.000 1.043 115 S CB 0.778 64.074 63.200 0.160 0.000 0.939 115 S HN 0.655 nan 8.310 nan 0.000 0.504 116 P HA 0.187 nan 4.420 nan 0.000 0.272 116 P C -0.999 176.289 177.300 -0.019 0.000 1.230 116 P CA -0.464 62.610 63.100 -0.043 0.000 0.788 116 P CB 0.548 32.060 31.700 -0.313 0.000 0.949 117 S N 0.664 116.362 115.700 -0.005 0.000 2.448 117 S HA 0.330 4.800 4.470 -0.000 0.000 0.320 117 S C 0.178 174.746 174.600 -0.053 0.000 1.071 117 S CA -0.609 57.584 58.200 -0.011 0.000 1.113 117 S CB 0.413 63.623 63.200 0.017 0.000 0.972 117 S HN 0.180 nan 8.310 nan 0.000 0.465 118 V N 3.471 123.336 119.914 -0.082 0.000 2.743 118 V HA 0.627 4.747 4.120 -0.000 0.000 0.301 118 V C 0.294 176.315 176.094 -0.123 0.000 1.057 118 V CA -0.364 61.866 62.300 -0.116 0.000 1.006 118 V CB 1.850 33.584 31.823 -0.149 0.000 1.024 118 V HN 0.844 nan 8.190 nan 0.000 0.473 119 T N 4.697 119.166 114.554 -0.142 0.000 3.071 119 T HA 0.448 4.798 4.350 -0.000 0.000 0.311 119 T C -1.323 173.241 174.700 -0.228 0.000 1.042 119 T CA -0.317 61.640 62.100 -0.238 0.000 1.028 119 T CB 1.411 70.098 68.868 -0.302 0.000 1.068 119 T HN 0.397 nan 8.240 nan 0.000 0.451 120 L N 4.000 125.077 121.223 -0.243 0.000 2.313 120 L HA 0.771 5.111 4.340 -0.000 0.000 0.283 120 L C -1.720 175.078 176.870 -0.120 0.000 1.013 120 L CA -0.889 53.912 54.840 -0.066 0.000 0.816 120 L CB 0.389 42.449 42.059 0.002 0.000 1.236 120 L HN 0.553 nan 8.230 nan 0.000 0.419 121 F N 6.538 126.543 119.950 0.093 0.000 2.458 121 F HA 0.634 5.161 4.527 0.000 0.000 0.336 121 F C -1.893 173.933 175.800 0.043 0.000 1.114 121 F CA -1.632 56.405 58.000 0.061 0.000 0.987 121 F CB 1.515 40.539 39.000 0.040 0.000 1.130 121 F HN 0.438 nan 8.300 nan 0.000 0.458 122 P HA 0.223 nan 4.420 nan 0.000 0.278 122 P C -2.714 174.526 177.300 -0.100 0.000 1.258 122 P CA -1.663 61.481 63.100 0.072 0.000 0.811 122 P CB 0.492 32.295 31.700 0.172 0.000 1.063 123 P HA 0.023 nan 4.420 nan 0.000 0.269 123 P C -0.088 177.064 177.300 -0.247 0.000 1.209 123 P CA 0.145 62.985 63.100 -0.434 0.000 0.776 123 P CB 0.272 31.456 31.700 -0.860 0.000 0.876 124 S N 0.873 116.472 115.700 -0.168 0.000 2.545 124 S HA 0.112 4.582 4.470 -0.000 0.000 0.275 124 S C 1.538 176.091 174.600 -0.078 0.000 1.299 124 S CA -0.220 57.925 58.200 -0.091 0.000 1.048 124 S CB 0.302 63.454 63.200 -0.080 0.000 0.938 124 S HN 0.502 nan 8.310 nan 0.000 0.496 125 S N 2.723 118.406 115.700 -0.028 0.000 2.389 125 S HA -0.300 4.170 4.470 -0.000 0.000 0.231 125 S C 1.385 175.973 174.600 -0.021 0.000 1.052 125 S CA 1.794 59.991 58.200 -0.004 0.000 1.053 125 S CB -0.813 62.398 63.200 0.018 0.000 0.886 125 S HN 0.836 nan 8.310 nan 0.000 0.456 126 E N 1.517 121.699 120.200 -0.031 0.000 2.012 126 E HA -0.161 4.189 4.350 -0.000 0.000 0.197 126 E C 2.196 178.766 176.600 -0.050 0.000 1.007 126 E CA 1.441 57.820 56.400 -0.034 0.000 0.816 126 E CB -0.396 29.281 29.700 -0.038 0.000 0.762 126 E HN 0.747 nan 8.360 nan 0.000 0.451 127 E N 0.457 120.613 120.200 -0.075 0.000 2.130 127 E HA -0.233 4.117 4.350 -0.000 0.000 0.196 127 E C 2.011 178.557 176.600 -0.090 0.000 0.998 127 E CA 0.933 57.278 56.400 -0.093 0.000 0.806 127 E CB -0.116 29.508 29.700 -0.128 0.000 0.738 127 E HN 0.214 nan 8.360 nan 0.000 0.459 128 L N 0.646 121.812 121.223 -0.094 0.000 2.093 128 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 128 L C 2.369 179.231 176.870 -0.014 0.000 1.085 128 L CA 1.224 56.025 54.840 -0.065 0.000 0.755 128 L CB -0.266 41.763 42.059 -0.050 0.000 0.904 128 L HN 0.162 nan 8.230 nan 0.000 0.435 129 E N -0.550 119.643 120.200 -0.012 0.000 2.160 129 E HA -0.215 4.135 4.350 -0.000 0.000 0.195 129 E C 1.593 178.190 176.600 -0.005 0.000 0.991 129 E CA 1.744 58.144 56.400 -0.000 0.000 0.810 129 E CB -0.159 29.539 29.700 -0.003 0.000 0.742 129 E HN 0.540 nan 8.360 nan 0.000 0.466 130 T N -1.656 112.886 114.554 -0.019 0.000 3.324 130 T HA 0.114 4.464 4.350 -0.000 0.000 0.250 130 T C -0.098 174.591 174.700 -0.018 0.000 1.059 130 T CA 0.017 62.105 62.100 -0.020 0.000 0.951 130 T CB -0.550 68.300 68.868 -0.030 0.000 1.030 130 T HN 0.139 nan 8.240 nan 0.000 0.576 131 N N 0.801 119.495 118.700 -0.009 0.000 2.738 131 N HA -0.150 4.590 4.740 -0.000 0.000 0.249 131 N C -0.893 174.611 175.510 -0.010 0.000 1.047 131 N CA 0.677 53.728 53.050 0.003 0.000 0.707 131 N CB -0.860 37.635 38.487 0.013 0.000 0.937 131 N HN 0.580 nan 8.380 nan 0.000 0.545 132 K N -0.326 120.050 120.400 -0.041 0.000 2.527 132 K HA 0.803 5.123 4.320 -0.000 0.000 0.260 132 K C -1.346 175.176 176.600 -0.130 0.000 0.937 132 K CA -0.668 55.579 56.287 -0.067 0.000 0.826 132 K CB 2.256 34.713 32.500 -0.073 0.000 1.359 132 K HN 0.097 nan 8.250 nan 0.000 0.434 133 A N 1.376 124.095 122.820 -0.169 0.000 2.381 133 A HA 0.651 4.971 4.320 -0.000 0.000 0.299 133 A C -1.065 176.349 177.584 -0.284 0.000 1.049 133 A CA -0.543 51.301 52.037 -0.322 0.000 0.715 133 A CB 1.665 20.368 19.000 -0.494 0.000 1.222 133 A HN 0.461 nan 8.150 nan 0.000 0.428 134 T N 4.101 118.480 114.554 -0.292 0.000 2.906 134 T HA 0.401 4.751 4.350 -0.000 0.000 0.302 134 T C -0.473 174.107 174.700 -0.201 0.000 1.002 134 T CA -0.404 61.563 62.100 -0.222 0.000 0.988 134 T CB 0.469 69.246 68.868 -0.152 0.000 0.972 134 T HN 0.480 nan 8.240 nan 0.000 0.447 135 L N 3.856 124.935 121.223 -0.240 0.000 2.360 135 L HA 0.428 4.768 4.340 -0.000 0.000 0.276 135 L C 0.050 176.937 176.870 0.029 0.000 1.121 135 L CA -0.280 54.483 54.840 -0.129 0.000 0.845 135 L CB 0.865 42.800 42.059 -0.207 0.000 1.143 135 L HN 0.368 nan 8.230 nan 0.000 0.452 136 V N 3.590 123.616 119.914 0.187 0.000 2.334 136 V HA 0.201 4.321 4.120 -0.000 0.000 0.281 136 V C -0.038 176.254 176.094 0.331 0.000 1.016 136 V CA -0.533 61.907 62.300 0.233 0.000 0.832 136 V CB 1.933 33.885 31.823 0.215 0.000 0.999 136 V HN 0.922 nan 8.190 nan 0.000 0.439 137 c N 6.032 124.788 118.600 0.261 0.000 2.251 137 c HA 0.670 5.240 4.570 -0.000 0.000 0.323 137 c C 0.829 174.956 174.090 0.061 0.000 1.241 137 c CA -0.382 56.057 56.329 0.183 0.000 1.601 137 c CB -0.050 42.549 42.510 0.148 0.000 2.251 137 c HN 0.949 nan 8.230 nan 0.000 0.488 138 T N 4.921 119.532 114.554 0.095 0.000 2.781 138 T HA 0.542 4.892 4.350 -0.000 0.000 0.305 138 T C -0.391 174.314 174.700 0.008 0.000 1.001 138 T CA -0.362 61.782 62.100 0.072 0.000 0.950 138 T CB 0.098 69.076 68.868 0.185 0.000 0.955 138 T HN 0.581 nan 8.240 nan 0.000 0.471 139 I N 4.445 124.990 120.570 -0.041 0.000 2.325 139 I HA 0.481 4.651 4.170 -0.000 0.000 0.291 139 I C 0.894 177.020 176.117 0.016 0.000 1.019 139 I CA -0.424 60.803 61.300 -0.122 0.000 1.302 139 I CB 1.071 38.886 38.000 -0.308 0.000 1.401 139 I HN 0.861 nan 8.210 nan 0.000 0.485 140 T N 0.305 114.902 114.554 0.072 0.000 2.841 140 T HA 0.318 4.668 4.350 -0.000 0.000 0.296 140 T C -0.310 174.559 174.700 0.282 0.000 1.166 140 T CA -0.712 61.527 62.100 0.232 0.000 1.007 140 T CB 1.912 70.867 68.868 0.145 0.000 1.253 140 T HN 0.667 nan 8.240 nan 0.000 0.511 141 D N 0.449 121.019 120.400 0.284 0.000 2.772 141 D HA -0.131 4.509 4.640 -0.000 0.000 0.233 141 D C -0.198 176.268 176.300 0.277 0.000 1.143 141 D CA 1.067 55.193 54.000 0.210 0.000 0.700 141 D CB -1.638 39.240 40.800 0.130 0.000 1.076 141 D HN 0.603 nan 8.370 nan 0.000 0.430 142 F N -0.634 119.338 119.950 0.037 0.000 2.403 142 F HA 0.719 5.245 4.527 -0.000 0.000 0.326 142 F C -0.375 175.505 175.800 0.134 0.000 1.081 142 F CA -1.505 56.454 58.000 -0.067 0.000 1.041 142 F CB 0.860 39.584 39.000 -0.459 0.000 1.234 142 F HN -0.078 nan 8.300 nan 0.000 0.503 143 Y N 2.413 122.807 120.300 0.156 0.000 2.480 143 Y HA 0.443 4.993 4.550 -0.000 0.000 0.329 143 Y C -2.939 173.133 175.900 0.287 0.000 1.127 143 Y CA -2.549 55.623 58.100 0.119 0.000 1.037 143 Y CB 2.278 40.801 38.460 0.104 0.000 1.320 143 Y HN 0.558 nan 8.280 nan 0.000 0.446 144 P HA 0.148 nan 4.420 nan 0.000 0.272 144 P C 0.115 176.991 177.300 -0.707 0.000 1.240 144 P CA -0.030 62.300 63.100 -1.284 0.000 0.791 144 P CB 0.865 32.073 31.700 -0.821 0.000 0.978 145 G N -0.026 108.064 108.800 -1.182 0.000 2.819 145 G HA2 0.310 4.269 3.960 -0.000 0.000 0.272 145 G HA3 0.310 4.269 3.960 -0.000 0.000 0.272 145 G C -0.374 174.209 174.900 -0.528 0.000 0.701 145 G CA 0.140 44.306 45.100 -1.556 0.000 2.095 145 G HN 0.454 nan 8.290 nan 0.000 0.577 146 V N 1.829 121.742 119.914 -0.000 0.000 2.775 146 V HA 0.588 4.708 4.120 -0.000 0.000 0.295 146 V C -0.759 175.519 176.094 0.307 0.000 1.226 146 V CA -0.457 61.938 62.300 0.159 0.000 0.934 146 V CB 2.060 33.891 31.823 0.012 0.000 1.056 146 V HN 0.741 nan 8.190 nan 0.000 0.436 147 V N 2.891 122.909 119.914 0.174 0.000 3.181 147 V HA 0.875 4.995 4.120 -0.000 0.000 0.308 147 V C -0.458 175.626 176.094 -0.016 0.000 1.214 147 V CA -0.638 61.664 62.300 0.005 0.000 1.053 147 V CB 2.091 33.707 31.823 -0.344 0.000 1.069 147 V HN 0.778 nan 8.190 nan 0.000 0.441 148 T N 1.232 115.755 114.554 -0.052 0.000 2.879 148 T HA 0.661 5.011 4.350 -0.000 0.000 0.290 148 T C -0.805 173.844 174.700 -0.085 0.000 0.993 148 T CA -0.334 61.741 62.100 -0.041 0.000 0.975 148 T CB 1.582 70.433 68.868 -0.028 0.000 0.981 148 T HN 0.725 nan 8.240 nan 0.000 0.439 149 V N 3.883 123.756 119.914 -0.067 0.000 2.435 149 V HA 0.534 4.654 4.120 -0.000 0.000 0.290 149 V C -0.572 175.471 176.094 -0.084 0.000 1.030 149 V CA -0.691 61.539 62.300 -0.116 0.000 0.881 149 V CB 1.801 33.580 31.823 -0.073 0.000 0.983 149 V HN 0.805 nan 8.190 nan 0.000 0.445 150 D N 2.826 123.112 120.400 -0.190 0.000 2.787 150 D HA 0.408 5.048 4.640 -0.000 0.000 0.246 150 D C -1.080 175.054 176.300 -0.277 0.000 1.150 150 D CA -0.205 53.725 54.000 -0.117 0.000 0.864 150 D CB 2.004 42.755 40.800 -0.082 0.000 1.481 150 D HN 0.414 nan 8.370 nan 0.000 0.509 151 W N 1.850 123.150 121.300 -0.000 0.000 2.512 151 W HA 0.425 5.085 4.660 0.000 0.000 0.335 151 W C 0.534 177.069 176.519 0.028 0.000 1.088 151 W CA -0.528 56.830 57.345 0.020 0.000 1.236 151 W CB 1.379 30.859 29.460 0.032 0.000 1.307 151 W HN -0.145 nan 8.180 nan 0.000 0.567 152 K N 2.047 122.600 120.400 0.255 0.000 2.464 152 K HA 0.629 4.949 4.320 -0.000 0.000 0.253 152 K C -1.627 175.097 176.600 0.207 0.000 0.933 152 K CA -1.116 55.265 56.287 0.156 0.000 0.801 152 K CB 2.536 35.060 32.500 0.041 0.000 1.271 152 K HN 0.173 nan 8.250 nan 0.000 0.430 153 V N 2.374 122.333 119.914 0.075 0.000 2.444 153 V HA 0.107 4.227 4.120 -0.000 0.000 0.294 153 V C -0.404 175.557 176.094 -0.222 0.000 1.022 153 V CA -0.580 61.655 62.300 -0.108 0.000 0.850 153 V CB 1.297 33.009 31.823 -0.185 0.000 0.992 153 V HN 0.829 nan 8.190 nan 0.000 0.426 154 D N 4.447 124.686 120.400 -0.268 0.000 2.701 154 D HA -0.208 4.432 4.640 -0.000 0.000 0.235 154 D C 1.400 177.651 176.300 -0.081 0.000 1.155 154 D CA 1.966 55.874 54.000 -0.154 0.000 0.649 154 D CB -1.036 39.711 40.800 -0.088 0.000 1.050 154 D HN 1.343 nan 8.370 nan 0.000 0.425 155 G N -1.662 107.100 108.800 -0.063 0.000 2.396 155 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.242 155 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.242 155 G C 0.618 175.504 174.900 -0.023 0.000 1.069 155 G CA 1.226 46.305 45.100 -0.035 0.000 0.633 155 G HN 1.071 nan 8.290 nan 0.000 0.517 156 T N 1.395 115.932 114.554 -0.029 0.000 2.860 156 T HA 0.547 4.897 4.350 -0.000 0.000 0.299 156 T C -2.101 172.602 174.700 0.006 0.000 1.045 156 T CA -0.635 61.458 62.100 -0.012 0.000 1.071 156 T CB 2.118 70.979 68.868 -0.012 0.000 0.985 156 T HN 0.408 nan 8.240 nan 0.000 0.537 157 P HA 0.336 nan 4.420 nan 0.000 0.286 157 P C -0.604 176.735 177.300 0.065 0.000 1.269 157 P CA -0.554 62.574 63.100 0.047 0.000 0.787 157 P CB 0.989 32.710 31.700 0.035 0.000 0.920 158 V N 3.516 123.498 119.914 0.113 0.000 2.686 158 V HA 0.333 4.453 4.120 -0.000 0.000 0.295 158 V C 1.346 177.503 176.094 0.106 0.000 1.057 158 V CA 0.235 62.608 62.300 0.121 0.000 1.012 158 V CB 0.924 32.864 31.823 0.196 0.000 1.006 158 V HN 0.760 nan 8.190 nan 0.000 0.477 159 T N -0.079 114.519 114.554 0.074 0.000 3.403 159 T HA 0.328 4.678 4.350 -0.000 0.000 0.308 159 T C -0.180 174.546 174.700 0.043 0.000 0.952 159 T CA -0.410 61.727 62.100 0.062 0.000 0.970 159 T CB -0.191 68.707 68.868 0.050 0.000 1.189 159 T HN 0.802 nan 8.240 nan 0.000 0.528 160 Q N -0.558 119.260 119.800 0.030 0.000 2.501 160 Q HA 0.627 4.967 4.340 -0.000 0.000 0.288 160 Q C 0.687 176.668 176.000 -0.031 0.000 1.051 160 Q CA -0.696 55.112 55.803 0.008 0.000 0.788 160 Q CB 1.007 29.753 28.738 0.013 0.000 1.469 160 Q HN 0.325 nan 8.270 nan 0.000 0.416 161 G N 0.939 109.714 108.800 -0.042 0.000 2.200 161 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.268 161 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.268 161 G C 0.182 174.999 174.900 -0.139 0.000 0.986 161 G CA 1.100 46.149 45.100 -0.084 0.000 0.677 161 G HN 0.811 nan 8.290 nan 0.000 0.532 162 M N -0.697 118.836 119.600 -0.111 0.000 2.363 162 M HA 0.910 5.390 4.480 -0.000 0.000 0.343 162 M C -0.741 175.563 176.300 0.008 0.000 1.165 162 M CA -0.737 54.480 55.300 -0.138 0.000 1.046 162 M CB 1.927 34.434 32.600 -0.156 0.000 1.648 162 M HN 0.018 nan 8.290 nan 0.000 0.452 163 E N 1.940 122.178 120.200 0.064 0.000 2.278 163 E HA 0.571 4.921 4.350 -0.000 0.000 0.272 163 E C -1.729 174.971 176.600 0.166 0.000 0.890 163 E CA -0.207 56.271 56.400 0.131 0.000 0.770 163 E CB 2.036 31.835 29.700 0.164 0.000 1.212 163 E HN 0.816 nan 8.360 nan 0.000 0.415 164 T N 2.596 117.233 114.554 0.138 0.000 2.792 164 T HA 0.432 4.782 4.350 -0.000 0.000 0.280 164 T C -0.143 174.626 174.700 0.115 0.000 0.990 164 T CA -0.855 61.310 62.100 0.109 0.000 0.960 164 T CB 1.155 70.084 68.868 0.102 0.000 0.939 164 T HN 0.553 nan 8.240 nan 0.000 0.439 165 T N 1.445 116.066 114.554 0.112 0.000 2.898 165 T HA 0.324 4.674 4.350 -0.000 0.000 0.301 165 T C 0.250 175.025 174.700 0.124 0.000 1.049 165 T CA -0.682 61.497 62.100 0.132 0.000 1.095 165 T CB 0.669 69.623 68.868 0.143 0.000 0.976 165 T HN 0.466 nan 8.240 nan 0.000 0.539 166 Q N 2.048 121.924 119.800 0.126 0.000 2.394 166 Q HA 0.372 4.712 4.340 -0.000 0.000 0.248 166 Q C -2.353 173.748 176.000 0.170 0.000 0.992 166 Q CA -1.355 54.528 55.803 0.133 0.000 0.888 166 Q CB 0.294 29.104 28.738 0.119 0.000 1.257 166 Q HN 0.526 nan 8.270 nan 0.000 0.462 167 P HA 0.100 nan 4.420 nan 0.000 0.269 167 P C -1.313 176.139 177.300 0.253 0.000 1.215 167 P CA 0.098 63.381 63.100 0.304 0.000 0.780 167 P CB 0.982 32.884 31.700 0.336 0.000 0.898 168 S N 1.325 117.146 115.700 0.202 0.000 2.521 168 S HA 0.387 4.857 4.470 -0.000 0.000 0.295 168 S C -0.339 174.134 174.600 -0.212 0.000 1.098 168 S CA -0.736 57.488 58.200 0.039 0.000 0.999 168 S CB 1.318 64.535 63.200 0.028 0.000 1.034 168 S HN 0.220 nan 8.310 nan 0.000 0.483 169 K N 1.813 121.955 120.400 -0.429 0.000 2.336 169 K HA 0.169 4.489 4.320 -0.000 0.000 0.262 169 K C 0.274 176.622 176.600 -0.420 0.000 0.992 169 K CA 0.633 56.452 56.287 -0.780 0.000 0.927 169 K CB 0.275 32.486 32.500 -0.482 0.000 0.956 169 K HN 0.602 nan 8.250 nan 0.000 0.495 170 Q N -0.345 119.224 119.800 -0.385 0.000 2.852 170 Q HA 0.229 4.569 4.340 -0.000 0.000 0.262 170 Q C 1.063 176.972 176.000 -0.152 0.000 1.051 170 Q CA -0.213 55.474 55.803 -0.194 0.000 0.894 170 Q CB 1.344 30.000 28.738 -0.137 0.000 1.381 170 Q HN 0.802 nan 8.270 nan 0.000 0.501 171 S N 0.221 115.864 115.700 -0.095 0.000 2.357 171 S HA -0.135 4.335 4.470 -0.000 0.000 0.221 171 S C 1.209 175.762 174.600 -0.078 0.000 1.031 171 S CA 1.517 59.671 58.200 -0.076 0.000 0.982 171 S CB -0.452 62.719 63.200 -0.049 0.000 0.853 171 S HN 0.730 nan 8.310 nan 0.000 0.458 172 N N 2.185 120.842 118.700 -0.072 0.000 2.575 172 N HA -0.010 4.730 4.740 -0.000 0.000 0.192 172 N C 0.102 175.554 175.510 -0.097 0.000 1.200 172 N CA 0.598 53.607 53.050 -0.069 0.000 0.897 172 N CB -1.114 37.345 38.487 -0.046 0.000 0.990 172 N HN 0.441 nan 8.380 nan 0.000 0.449 173 N N -1.205 117.418 118.700 -0.128 0.000 2.900 173 N HA -0.184 4.556 4.740 -0.000 0.000 0.240 173 N C -0.282 175.164 175.510 -0.107 0.000 0.953 173 N CA 1.069 54.028 53.050 -0.152 0.000 0.950 173 N CB -0.867 37.547 38.487 -0.121 0.000 1.102 173 N HN 0.573 nan 8.380 nan 0.000 0.593 174 K N -0.844 119.516 120.400 -0.067 0.000 2.863 174 K HA 0.374 4.694 4.320 -0.000 0.000 0.304 174 K C -0.215 176.381 176.600 -0.007 0.000 1.015 174 K CA 0.099 56.454 56.287 0.114 0.000 1.093 174 K CB 0.244 32.794 32.500 0.084 0.000 1.345 174 K HN -0.017 nan 8.250 nan 0.000 0.500 175 Y N -0.558 119.567 120.300 -0.292 0.000 2.581 175 Y HA 0.360 4.910 4.550 -0.000 0.000 0.345 175 Y C -0.274 175.455 175.900 -0.286 0.000 1.036 175 Y CA -1.068 56.718 58.100 -0.523 0.000 1.042 175 Y CB 1.736 39.485 38.460 -1.185 0.000 1.289 175 Y HN 0.443 nan 8.280 nan 0.000 0.471 176 M N 1.270 120.949 119.600 0.131 0.000 2.619 176 M HA 1.058 5.538 4.480 -0.000 0.000 0.297 176 M C -1.456 175.121 176.300 0.461 0.000 1.229 176 M CA -0.691 54.830 55.300 0.368 0.000 0.860 176 M CB 2.979 35.676 32.600 0.162 0.000 1.741 176 M HN 0.671 nan 8.290 nan 0.000 0.462 177 A N 0.749 123.789 122.820 0.367 0.000 2.515 177 A HA 0.934 5.254 4.320 -0.000 0.000 0.299 177 A C -1.341 176.294 177.584 0.085 0.000 1.179 177 A CA -0.244 51.931 52.037 0.232 0.000 0.656 177 A CB 1.431 20.580 19.000 0.248 0.000 1.306 177 A HN 1.197 nan 8.150 nan 0.000 0.459 178 S N -0.914 114.797 115.700 0.018 0.000 2.543 178 S HA 0.726 5.196 4.470 -0.000 0.000 0.274 178 S C -1.279 173.201 174.600 -0.200 0.000 1.149 178 S CA 0.325 58.461 58.200 -0.107 0.000 0.866 178 S CB 1.554 64.679 63.200 -0.125 0.000 1.111 178 S HN 1.965 nan 8.310 nan 0.000 0.457 179 S N 1.561 117.086 115.700 -0.293 0.000 2.549 179 S HA 0.839 5.309 4.470 -0.000 0.000 0.280 179 S C -2.229 172.162 174.600 -0.348 0.000 1.109 179 S CA -0.417 57.695 58.200 -0.147 0.000 0.905 179 S CB 0.867 64.222 63.200 0.258 0.000 1.081 179 S HN 0.601 nan 8.310 nan 0.000 0.477 180 Y N 2.157 122.498 120.300 0.069 0.000 2.442 180 Y HA 0.666 5.216 4.550 0.000 0.000 0.344 180 Y C -0.597 175.024 175.900 -0.464 0.000 0.976 180 Y CA -0.942 57.075 58.100 -0.139 0.000 1.040 180 Y CB 1.623 40.021 38.460 -0.104 0.000 1.228 180 Y HN 0.521 nan 8.280 nan 0.000 0.451 181 L N 3.252 124.112 121.223 -0.604 0.000 2.319 181 L HA 0.674 5.014 4.340 -0.000 0.000 0.281 181 L C -0.668 175.961 176.870 -0.401 0.000 1.005 181 L CA -0.202 54.178 54.840 -0.767 0.000 0.828 181 L CB 1.346 42.615 42.059 -1.318 0.000 1.227 181 L HN 0.673 nan 8.230 nan 0.000 0.415 182 T N 6.572 120.971 114.554 -0.260 0.000 2.801 182 T HA 0.699 5.049 4.350 -0.000 0.000 0.306 182 T C -0.509 174.116 174.700 -0.126 0.000 1.020 182 T CA -0.369 61.627 62.100 -0.173 0.000 0.948 182 T CB 0.389 69.182 68.868 -0.125 0.000 0.962 182 T HN 0.406 nan 8.240 nan 0.000 0.465 183 L N 0.672 121.829 121.223 -0.110 0.000 2.303 183 L HA 0.825 5.165 4.340 -0.000 0.000 0.256 183 L C 0.460 177.326 176.870 -0.007 0.000 1.034 183 L CA -1.273 53.549 54.840 -0.030 0.000 0.832 183 L CB 0.377 42.450 42.059 0.024 0.000 1.403 183 L HN 0.484 nan 8.230 nan 0.000 0.419 184 T N -2.234 112.344 114.554 0.039 0.000 2.897 184 T HA 0.537 4.887 4.350 -0.000 0.000 0.294 184 T C 1.320 176.089 174.700 0.116 0.000 1.004 184 T CA -0.150 61.979 62.100 0.048 0.000 1.106 184 T CB 1.390 70.286 68.868 0.046 0.000 0.949 184 T HN 0.874 nan 8.240 nan 0.000 0.520 185 A N 3.226 126.110 122.820 0.107 0.000 1.929 185 A HA -0.305 4.015 4.320 -0.000 0.000 0.221 185 A C 2.430 180.169 177.584 0.259 0.000 1.211 185 A CA 2.609 54.773 52.037 0.212 0.000 0.657 185 A CB -1.033 18.054 19.000 0.144 0.000 0.827 185 A HN 1.076 nan 8.150 nan 0.000 0.462 186 R N -0.334 120.256 120.500 0.149 0.000 2.094 186 R HA -0.067 4.273 4.340 -0.000 0.000 0.239 186 R C 2.166 178.542 176.300 0.126 0.000 1.137 186 R CA 2.072 58.238 56.100 0.109 0.000 0.943 186 R CB -0.888 29.452 30.300 0.067 0.000 0.850 186 R HN 0.375 nan 8.270 nan 0.000 0.433 187 A N 1.107 124.020 122.820 0.156 0.000 2.015 187 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 187 A C 2.019 179.801 177.584 0.330 0.000 1.163 187 A CA 1.024 53.181 52.037 0.200 0.000 0.646 187 A CB -1.183 17.931 19.000 0.189 0.000 0.806 187 A HN 0.797 nan 8.150 nan 0.000 0.448 188 W N 0.938 122.316 121.300 0.130 0.000 2.467 188 W HA -0.082 4.578 4.660 -0.000 0.000 0.275 188 W C 1.150 177.804 176.519 0.225 0.000 1.239 188 W CA 1.377 58.825 57.345 0.172 0.000 1.266 188 W CB -0.091 29.396 29.460 0.045 0.000 1.112 188 W HN 0.508 nan 8.180 nan 0.000 0.576 189 E N 0.582 120.748 120.200 -0.057 0.000 2.158 189 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 189 E C 2.106 178.598 176.600 -0.180 0.000 0.982 189 E CA 0.616 56.878 56.400 -0.231 0.000 0.823 189 E CB -0.305 29.354 29.700 -0.068 0.000 0.766 189 E HN 0.100 nan 8.360 nan 0.000 0.468 190 R N 0.127 120.560 120.500 -0.112 0.000 2.355 190 R HA -0.058 4.282 4.340 -0.000 0.000 0.219 190 R C 0.249 176.219 176.300 -0.550 0.000 1.107 190 R CA 0.799 56.731 56.100 -0.281 0.000 1.021 190 R CB 0.062 30.193 30.300 -0.280 0.000 0.852 190 R HN 0.206 nan 8.270 nan 0.000 0.475 191 H N -3.448 115.553 119.070 -0.114 0.000 2.949 191 H HA 0.133 4.689 4.556 -0.000 0.000 0.356 191 H C -0.035 175.095 175.328 -0.330 0.000 1.212 191 H CA -0.567 55.346 56.048 -0.224 0.000 1.136 191 H CB 1.921 31.499 29.762 -0.306 0.000 1.869 191 H HN -0.168 nan 8.280 nan 0.000 0.556 192 S N 0.280 115.863 115.700 -0.196 0.000 2.566 192 S HA 0.060 4.530 4.470 -0.000 0.000 0.234 192 S C 0.242 174.701 174.600 -0.236 0.000 1.075 192 S CA 0.408 58.483 58.200 -0.208 0.000 0.926 192 S CB 0.231 63.354 63.200 -0.128 0.000 0.811 192 S HN 0.635 nan 8.310 nan 0.000 0.518 193 S N 0.639 116.157 115.700 -0.302 0.000 2.482 193 S HA 0.752 5.222 4.470 -0.000 0.000 0.303 193 S C -1.513 172.869 174.600 -0.364 0.000 1.091 193 S CA -0.603 57.469 58.200 -0.213 0.000 1.057 193 S CB 1.171 64.309 63.200 -0.105 0.000 1.031 193 S HN 0.313 nan 8.310 nan 0.000 0.485 194 Y N 1.048 121.422 120.300 0.123 0.000 2.391 194 Y HA 0.647 5.197 4.550 -0.000 0.000 0.341 194 Y C 0.249 176.246 175.900 0.162 0.000 0.965 194 Y CA -0.512 57.705 58.100 0.196 0.000 1.067 194 Y CB 2.476 41.131 38.460 0.325 0.000 1.199 194 Y HN 0.978 nan 8.280 nan 0.000 0.450 195 S N 0.828 116.701 115.700 0.289 0.000 2.548 195 S HA 0.653 5.123 4.470 -0.000 0.000 0.286 195 S C -1.354 173.073 174.600 -0.288 0.000 1.098 195 S CA -0.854 57.361 58.200 0.026 0.000 0.930 195 S CB 1.624 64.805 63.200 -0.032 0.000 1.070 195 S HN 0.778 nan 8.310 nan 0.000 0.480 196 c N 2.728 120.999 118.600 -0.549 0.000 2.319 196 c HA 0.579 5.149 4.570 -0.000 0.000 0.323 196 c C -0.714 173.038 174.090 -0.563 0.000 1.277 196 c CA -0.142 55.569 56.329 -1.031 0.000 1.517 196 c CB 0.086 41.957 42.510 -1.065 0.000 2.206 196 c HN 0.931 nan 8.230 nan 0.000 0.486 197 Q N 4.908 124.403 119.800 -0.508 0.000 2.394 197 Q HA 0.416 4.756 4.340 -0.000 0.000 0.259 197 Q C -0.865 174.958 176.000 -0.295 0.000 1.021 197 Q CA -0.401 55.209 55.803 -0.322 0.000 0.805 197 Q CB 1.964 30.560 28.738 -0.237 0.000 1.226 197 Q HN 0.643 nan 8.270 nan 0.000 0.476 198 V N 3.121 122.873 119.914 -0.271 0.000 2.348 198 V HA 0.213 4.333 4.120 -0.000 0.000 0.270 198 V C 0.091 176.071 176.094 -0.190 0.000 1.037 198 V CA -0.298 61.855 62.300 -0.244 0.000 0.872 198 V CB 1.081 32.740 31.823 -0.274 0.000 1.002 198 V HN 0.689 nan 8.190 nan 0.000 0.464 199 T N 4.268 118.735 114.554 -0.146 0.000 2.749 199 T HA 0.503 4.853 4.350 -0.000 0.000 0.287 199 T C -0.566 174.131 174.700 -0.006 0.000 0.970 199 T CA -0.313 61.732 62.100 -0.092 0.000 0.980 199 T CB 0.483 69.301 68.868 -0.084 0.000 0.924 199 T HN 0.817 nan 8.240 nan 0.000 0.456 200 H N 2.216 121.228 119.070 -0.097 0.000 3.181 200 H HA 0.304 4.860 4.556 -0.000 0.000 0.331 200 H C -0.610 174.713 175.328 -0.008 0.000 0.988 200 H CA -0.354 55.661 56.048 -0.056 0.000 1.449 200 H CB 0.492 30.211 29.762 -0.072 0.000 1.749 200 H HN 0.555 nan 8.280 nan 0.000 0.501 201 E N 4.101 124.122 120.200 -0.299 0.000 2.257 201 E HA -0.207 4.143 4.350 -0.000 0.000 0.217 201 E C 1.091 177.631 176.600 -0.099 0.000 1.248 201 E CA 1.320 57.558 56.400 -0.270 0.000 0.691 201 E CB -1.751 27.701 29.700 -0.413 0.000 1.185 201 E HN 1.249 nan 8.360 nan 0.000 0.377 202 G N -0.137 108.633 108.800 -0.051 0.000 2.990 202 G HA2 -0.428 3.532 3.960 -0.000 0.000 0.225 202 G HA3 -0.428 3.532 3.960 -0.000 0.000 0.225 202 G C 0.292 175.225 174.900 0.056 0.000 1.304 202 G CA 0.824 45.924 45.100 -0.001 0.000 0.816 202 G HN 0.628 nan 8.290 nan 0.000 0.528 203 H N 1.757 120.800 119.070 -0.045 0.000 2.603 203 H HA 0.672 5.228 4.556 -0.000 0.000 0.370 203 H C 0.001 175.315 175.328 -0.024 0.000 1.225 203 H CA 1.113 57.144 56.048 -0.029 0.000 1.410 203 H CB 0.978 30.729 29.762 -0.019 0.000 1.495 203 H HN 0.255 nan 8.280 nan 0.000 0.602 204 T N 2.952 117.077 114.554 -0.714 0.000 2.841 204 T HA 0.418 4.768 4.350 -0.000 0.000 0.285 204 T C -0.988 173.345 174.700 -0.612 0.000 0.991 204 T CA -0.713 61.095 62.100 -0.487 0.000 0.966 204 T CB 1.005 69.655 68.868 -0.363 0.000 0.962 204 T HN 0.314 nan 8.240 nan 0.000 0.438 205 V N 4.336 124.066 119.914 -0.307 0.000 2.376 205 V HA 0.435 4.555 4.120 -0.000 0.000 0.287 205 V C 0.094 176.075 176.094 -0.189 0.000 1.015 205 V CA -0.792 61.391 62.300 -0.195 0.000 0.834 205 V CB 1.186 32.955 31.823 -0.091 0.000 1.001 205 V HN 0.958 nan 8.190 nan 0.000 0.428 206 E N 5.212 125.310 120.200 -0.170 0.000 2.249 206 E HA 0.775 5.125 4.350 -0.000 0.000 0.263 206 E C -1.253 175.264 176.600 -0.138 0.000 0.950 206 E CA -1.189 55.105 56.400 -0.178 0.000 0.827 206 E CB 2.424 32.019 29.700 -0.176 0.000 1.220 206 E HN 0.235 nan 8.360 nan 0.000 0.411 207 K N 0.563 120.872 120.400 -0.152 0.000 2.435 207 K HA 0.515 4.835 4.320 -0.000 0.000 0.251 207 K C -1.126 175.423 176.600 -0.086 0.000 0.954 207 K CA -0.744 55.477 56.287 -0.109 0.000 0.820 207 K CB 2.045 34.470 32.500 -0.124 0.000 1.292 207 K HN 0.837 nan 8.250 nan 0.000 0.436 208 S N 0.430 116.112 115.700 -0.030 0.000 2.625 208 S HA 0.819 5.289 4.470 -0.000 0.000 0.271 208 S C -0.925 173.719 174.600 0.073 0.000 1.161 208 S CA -0.842 57.376 58.200 0.029 0.000 0.820 208 S CB 1.417 64.625 63.200 0.013 0.000 1.137 208 S HN 0.412 nan 8.310 nan 0.000 0.470 209 L N -1.769 119.542 121.223 0.146 0.000 2.485 209 L HA 1.045 5.385 4.340 -0.000 0.000 0.245 209 L C -0.409 176.563 176.870 0.169 0.000 1.137 209 L CA -0.589 54.348 54.840 0.163 0.000 0.954 209 L CB 0.875 43.062 42.059 0.213 0.000 1.560 209 L HN 1.215 nan 8.230 nan 0.000 0.403 210 S N 0.000 115.796 115.700 0.160 0.000 2.498 210 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 210 S CA 0.000 58.250 58.200 0.084 0.000 1.107 210 S CB 0.000 63.210 63.200 0.016 0.000 0.593 210 S HN 0.000 nan 8.310 nan 0.000 0.517