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 3hae_1_G DATA FIRST_RESID 1 DATA SEQUENCE QSELTQPRSV SGSPGQSVTI ScTGTSRDVG GYNYVSWYQQ HPGKAPKLII DATA SEQUENCE HDVIIRPSGV PDRFSGSKSG NTASLTISGL QAEDEAHYYc WSFAGSYYVF DATA SEQUENCE GTGTDVTVLG QPKANPTVTL FPPSSEELQA NKATLVcLIS DFYPGAVTVA DATA SEQUENCE WKADGSPVKA GVETTKPSKQ SNNKYAASSY LSLTPEQWKS HRSYScQVTH DATA SEQUENCE EGNTVEKTVA P 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 0.000 175.894 176.000 -0.177 0.000 1.003 1 Q CA 0.000 55.575 55.803 -0.381 0.000 1.022 1 Q CB 0.000 28.077 28.738 -1.102 0.000 1.108 2 S N -1.484 114.186 115.700 -0.050 0.000 2.721 2 S HA 0.648 5.118 4.470 0.000 0.000 0.296 2 S C -0.020 174.611 174.600 0.052 0.000 1.093 2 S CA -0.878 57.314 58.200 -0.014 0.000 0.959 2 S CB 1.757 64.958 63.200 0.002 0.000 1.301 2 S HN 0.139 nan 8.310 nan 0.000 0.550 3 E N -0.785 119.451 120.200 0.061 0.000 2.280 3 E HA 0.490 4.840 4.350 0.000 0.000 0.264 3 E C -1.365 175.294 176.600 0.099 0.000 1.064 3 E CA -0.739 55.717 56.400 0.094 0.000 0.900 3 E CB 0.601 30.358 29.700 0.095 0.000 1.123 3 E HN 0.365 nan 8.360 nan 0.000 0.418 4 L N 1.952 123.246 121.223 0.118 0.000 2.292 4 L HA 0.247 4.588 4.340 0.000 0.000 0.284 4 L C -0.140 176.799 176.870 0.115 0.000 1.065 4 L CA 0.122 55.025 54.840 0.104 0.000 0.806 4 L CB 1.408 43.523 42.059 0.093 0.000 1.175 4 L HN 0.492 nan 8.230 nan 0.000 0.431 5 T N 4.117 118.732 114.554 0.101 0.000 2.832 5 T HA 0.467 4.817 4.350 0.000 0.000 0.296 5 T C -0.057 174.718 174.700 0.125 0.000 0.968 5 T CA -0.387 61.777 62.100 0.105 0.000 1.107 5 T CB 0.462 69.381 68.868 0.086 0.000 0.916 5 T HN 0.479 nan 8.240 nan 0.000 0.517 6 Q N 2.549 122.431 119.800 0.137 0.000 2.451 6 Q HA 0.471 4.811 4.340 0.000 0.000 0.281 6 Q C -2.460 173.611 176.000 0.119 0.000 1.099 6 Q CA -2.307 53.589 55.803 0.155 0.000 0.806 6 Q CB 1.794 30.648 28.738 0.194 0.000 1.419 6 Q HN 0.402 nan 8.270 nan 0.000 0.427 7 P HA 0.079 nan 4.420 nan 0.000 0.274 7 P C -0.287 177.053 177.300 0.067 0.000 1.246 7 P CA -0.120 63.025 63.100 0.075 0.000 0.795 7 P CB 1.369 33.106 31.700 0.061 0.000 1.006 8 R N 0.238 120.770 120.500 0.052 0.000 2.066 8 R HA 0.071 4.411 4.340 0.000 0.000 0.224 8 R C 0.185 176.496 176.300 0.018 0.000 1.122 8 R CA 0.978 57.106 56.100 0.046 0.000 0.974 8 R CB 0.069 30.399 30.300 0.049 0.000 0.871 8 R HN 0.507 nan 8.270 nan 0.000 0.435 9 S N 0.079 115.787 115.700 0.013 0.000 2.542 9 S HA 0.476 4.946 4.470 0.000 0.000 0.293 9 S C -0.761 173.842 174.600 0.003 0.000 1.089 9 S CA -0.850 57.348 58.200 -0.004 0.000 0.961 9 S CB 2.326 65.527 63.200 0.002 0.000 1.062 9 S HN 0.176 nan 8.310 nan 0.000 0.483 10 V N -0.404 119.506 119.914 -0.006 0.000 3.166 10 V HA 1.034 5.154 4.120 0.000 0.000 0.317 10 V C -0.241 175.848 176.094 -0.008 0.000 1.136 10 V CA -0.878 61.417 62.300 -0.009 0.000 1.035 10 V CB 1.444 33.253 31.823 -0.024 0.000 1.110 10 V HN 1.055 nan 8.190 nan 0.000 0.450 11 S N -0.804 114.891 115.700 -0.008 0.000 2.638 11 S HA 1.014 5.484 4.470 0.000 0.000 0.274 11 S C -0.316 174.278 174.600 -0.010 0.000 1.157 11 S CA -0.230 57.970 58.200 -0.000 0.000 0.826 11 S CB 1.522 64.729 63.200 0.013 0.000 1.139 11 S HN 2.426 nan 8.310 nan 0.000 0.474 12 G N 0.191 108.989 108.800 -0.003 0.000 2.596 12 G HA2 0.504 4.464 3.960 0.000 0.000 0.296 12 G HA3 0.504 4.464 3.960 0.000 0.000 0.296 12 G C -0.963 173.935 174.900 -0.004 0.000 1.513 12 G CA -0.703 44.390 45.100 -0.013 0.000 0.851 12 G HN 0.800 nan 8.290 nan 0.000 0.548 13 S N 1.865 117.561 115.700 -0.006 0.000 2.576 13 S HA 0.484 4.954 4.470 0.000 0.000 0.272 13 S C -1.989 172.602 174.600 -0.016 0.000 1.352 13 S CA -0.461 57.736 58.200 -0.004 0.000 1.021 13 S CB 0.996 64.192 63.200 -0.006 0.000 0.887 13 S HN 0.612 nan 8.310 nan 0.000 0.542 14 P HA 0.277 nan 4.420 nan 0.000 0.279 14 P C 0.774 178.055 177.300 -0.032 0.000 1.239 14 P CA 0.231 63.317 63.100 -0.024 0.000 0.789 14 P CB 0.645 32.333 31.700 -0.019 0.000 0.933 15 G N 1.473 110.247 108.800 -0.044 0.000 2.253 15 G HA2 -0.240 3.721 3.960 0.000 0.000 0.251 15 G HA3 -0.240 3.721 3.960 0.000 0.000 0.251 15 G C 0.330 175.196 174.900 -0.057 0.000 0.998 15 G CA -0.024 45.046 45.100 -0.050 0.000 0.621 15 G HN 0.591 nan 8.290 nan 0.000 0.524 16 Q N -0.135 119.633 119.800 -0.054 0.000 2.177 16 Q HA 0.658 4.998 4.340 0.000 0.000 0.183 16 Q C 0.083 176.035 176.000 -0.080 0.000 1.040 16 Q CA 0.259 56.027 55.803 -0.058 0.000 1.089 16 Q CB 1.255 29.967 28.738 -0.044 0.000 1.130 16 Q HN 0.335 nan 8.270 nan 0.000 0.575 17 S N -0.330 115.322 115.700 -0.080 0.000 2.548 17 S HA 0.673 5.143 4.470 0.000 0.000 0.286 17 S C -1.475 173.068 174.600 -0.095 0.000 1.098 17 S CA -0.689 57.449 58.200 -0.103 0.000 0.930 17 S CB 1.436 64.577 63.200 -0.099 0.000 1.070 17 S HN 0.459 nan 8.310 nan 0.000 0.480 18 V N 1.117 120.959 119.914 -0.120 0.000 2.888 18 V HA 0.853 4.973 4.120 0.000 0.000 0.309 18 V C -0.646 175.366 176.094 -0.135 0.000 1.114 18 V CA -0.388 61.847 62.300 -0.109 0.000 0.940 18 V CB 1.492 33.250 31.823 -0.108 0.000 1.021 18 V HN 0.755 nan 8.190 nan 0.000 0.426 19 T N 4.963 119.452 114.554 -0.107 0.000 2.863 19 T HA 0.728 5.078 4.350 0.000 0.000 0.285 19 T C -0.596 174.047 174.700 -0.095 0.000 1.009 19 T CA -0.293 61.736 62.100 -0.118 0.000 0.989 19 T CB 1.240 70.057 68.868 -0.084 0.000 1.004 19 T HN 0.701 nan 8.240 nan 0.000 0.455 20 I N 3.413 123.906 120.570 -0.129 0.000 2.382 20 I HA 0.293 4.463 4.170 0.000 0.000 0.285 20 I C 0.716 176.898 176.117 0.108 0.000 1.007 20 I CA -0.688 60.590 61.300 -0.036 0.000 1.142 20 I CB 1.570 39.518 38.000 -0.088 0.000 1.289 20 I HN 0.634 nan 8.210 nan 0.000 0.453 21 S N 4.904 120.695 115.700 0.151 0.000 2.603 21 S HA 0.367 4.837 4.470 0.000 0.000 0.268 21 S C -0.303 174.492 174.600 0.325 0.000 1.317 21 S CA -0.528 57.797 58.200 0.208 0.000 1.012 21 S CB 1.667 64.944 63.200 0.129 0.000 0.926 21 S HN 0.776 nan 8.310 nan 0.000 0.539 22 c N 3.478 122.262 118.600 0.307 0.000 2.919 22 c HA 0.658 5.228 4.570 0.000 0.000 0.337 22 c C -0.164 174.011 174.090 0.142 0.000 1.039 22 c CA 0.124 56.585 56.329 0.219 0.000 1.373 22 c CB -0.354 42.229 42.510 0.122 0.000 1.843 22 c HN 1.147 nan 8.230 nan 0.000 0.493 23 T N 2.660 117.282 114.554 0.114 0.000 2.859 23 T HA 0.836 5.186 4.350 0.000 0.000 0.281 23 T C 0.470 175.213 174.700 0.072 0.000 1.005 23 T CA 0.537 62.690 62.100 0.088 0.000 1.025 23 T CB 1.703 70.617 68.868 0.077 0.000 0.977 23 T HN 1.158 nan 8.240 nan 0.000 0.458 24 G N 1.756 110.592 108.800 0.060 0.000 3.377 24 G HA2 0.725 4.685 3.960 0.000 0.000 0.182 24 G HA3 0.725 4.685 3.960 0.000 0.000 0.182 24 G C -0.014 174.911 174.900 0.041 0.000 1.166 24 G CA 0.093 45.224 45.100 0.052 0.000 0.771 24 G HN 1.174 nan 8.290 nan 0.000 0.701 25 T N -2.796 111.777 114.554 0.032 0.000 2.742 25 T HA 0.472 4.822 4.350 0.000 0.000 0.282 25 T C 1.400 176.101 174.700 0.000 0.000 1.025 25 T CA 0.938 63.048 62.100 0.018 0.000 1.020 25 T CB 1.162 70.041 68.868 0.018 0.000 1.317 25 T HN 1.019 nan 8.240 nan 0.000 0.538 26 S N -0.485 115.204 115.700 -0.018 0.000 2.607 26 S HA 0.075 4.545 4.470 0.000 0.000 0.224 26 S C 1.471 176.016 174.600 -0.091 0.000 0.969 26 S CA -0.133 58.038 58.200 -0.049 0.000 0.927 26 S CB -0.537 62.635 63.200 -0.047 0.000 0.772 26 S HN 0.737 nan 8.310 nan 0.000 0.533 27 R N 1.322 121.783 120.500 -0.066 0.000 2.265 27 R HA 0.201 4.541 4.340 0.000 0.000 0.194 27 R C 0.965 177.239 176.300 -0.043 0.000 0.931 27 R CA 0.903 56.950 56.100 -0.089 0.000 1.032 27 R CB -0.041 30.233 30.300 -0.043 0.000 0.980 27 R HN 0.661 nan 8.270 nan 0.000 0.497 28 D N 0.348 120.745 120.400 -0.005 0.000 2.970 28 D HA 0.005 4.645 4.640 0.000 0.000 0.236 28 D C 1.705 178.067 176.300 0.103 0.000 1.415 28 D CA -0.201 53.821 54.000 0.037 0.000 1.279 28 D CB -0.407 40.382 40.800 -0.019 0.000 0.932 28 D HN -0.192 nan 8.370 nan 0.000 0.216 29 V N 1.306 121.260 119.914 0.067 0.000 2.313 29 V HA -0.205 3.915 4.120 0.000 0.000 0.253 29 V C 2.524 178.656 176.094 0.063 0.000 1.070 29 V CA 2.613 64.960 62.300 0.078 0.000 1.057 29 V CB -1.004 30.855 31.823 0.059 0.000 0.653 29 V HN 0.637 nan 8.190 nan 0.000 0.450 30 G N -1.406 107.405 108.800 0.019 0.000 2.838 30 G HA2 0.134 4.094 3.960 0.000 0.000 0.210 30 G HA3 0.134 4.094 3.960 0.000 0.000 0.210 30 G C 1.421 176.273 174.900 -0.080 0.000 1.153 30 G CA 0.644 45.735 45.100 -0.014 0.000 0.778 30 G HN 0.592 nan 8.290 nan 0.000 0.539 31 G N -0.525 108.190 108.800 -0.141 0.000 2.430 31 G HA2 0.276 4.236 3.960 0.000 0.000 0.216 31 G HA3 0.276 4.236 3.960 0.000 0.000 0.216 31 G C 0.348 174.905 174.900 -0.572 0.000 1.146 31 G CA 0.319 45.169 45.100 -0.418 0.000 0.793 31 G HN 0.391 nan 8.290 nan 0.000 0.537 32 Y N -2.163 118.157 120.300 0.033 0.000 2.705 32 Y HA 0.539 5.089 4.550 0.000 0.000 0.332 32 Y C -0.189 175.692 175.900 -0.032 0.000 1.157 32 Y CA -1.371 56.757 58.100 0.047 0.000 1.091 32 Y CB 1.196 39.824 38.460 0.279 0.000 1.301 32 Y HN -0.225 nan 8.280 nan 0.000 0.488 33 N N 0.262 118.936 118.700 -0.043 0.000 2.541 33 N HA 0.171 4.911 4.740 0.000 0.000 0.297 33 N C -1.515 173.859 175.510 -0.226 0.000 1.503 33 N CA -0.125 52.844 53.050 -0.135 0.000 0.919 33 N CB -0.095 38.271 38.487 -0.201 0.000 1.305 33 N HN 0.507 nan 8.380 nan 0.000 0.501 34 Y N -0.373 120.059 120.300 0.219 0.000 2.631 34 Y HA 0.354 4.904 4.550 0.000 0.000 0.361 34 Y C 0.291 176.324 175.900 0.221 0.000 0.941 34 Y CA -0.557 57.666 58.100 0.205 0.000 1.327 34 Y CB 0.432 39.006 38.460 0.189 0.000 1.299 34 Y HN -0.207 nan 8.280 nan 0.000 0.578 35 V N 0.520 120.600 119.914 0.277 0.000 2.567 35 V HA 0.503 4.623 4.120 0.000 0.000 0.289 35 V C 0.261 176.445 176.094 0.151 0.000 1.049 35 V CA -0.161 62.249 62.300 0.183 0.000 0.969 35 V CB 1.675 33.559 31.823 0.102 0.000 0.995 35 V HN 0.353 nan 8.190 nan 0.000 0.471 36 S N 2.483 118.213 115.700 0.050 0.000 2.599 36 S HA 0.712 5.182 4.470 0.000 0.000 0.287 36 S C -1.708 172.707 174.600 -0.309 0.000 1.105 36 S CA -0.552 57.586 58.200 -0.104 0.000 0.899 36 S CB 1.622 64.628 63.200 -0.323 0.000 1.100 36 S HN 0.621 nan 8.310 nan 0.000 0.482 37 W N 1.327 122.484 121.300 -0.238 0.000 2.883 37 W HA 0.613 5.273 4.660 0.000 0.000 0.335 37 W C -1.369 174.982 176.519 -0.279 0.000 1.083 37 W CA -0.507 56.788 57.345 -0.084 0.000 1.233 37 W CB 0.876 30.355 29.460 0.031 0.000 1.412 37 W HN 0.556 nan 8.180 nan 0.000 0.490 38 Y N 1.186 121.713 120.300 0.377 0.000 2.487 38 Y HA 0.446 4.996 4.550 0.000 0.000 0.337 38 Y C 0.072 176.122 175.900 0.250 0.000 1.076 38 Y CA -1.278 56.972 58.100 0.249 0.000 1.115 38 Y CB 1.926 40.519 38.460 0.221 0.000 1.235 38 Y HN 0.277 nan 8.280 nan 0.000 0.468 39 Q N 2.893 122.821 119.800 0.213 0.000 2.333 39 Q HA 0.334 4.674 4.340 0.000 0.000 0.268 39 Q C -1.583 174.366 176.000 -0.085 0.000 1.007 39 Q CA -0.808 54.896 55.803 -0.165 0.000 0.810 39 Q CB 1.768 30.377 28.738 -0.216 0.000 1.264 39 Q HN 0.822 nan 8.270 nan 0.000 0.452 40 Q N 3.037 122.746 119.800 -0.152 0.000 2.330 40 Q HA 0.311 4.651 4.340 0.000 0.000 0.269 40 Q C -1.555 174.374 176.000 -0.118 0.000 1.022 40 Q CA -0.649 55.139 55.803 -0.025 0.000 0.796 40 Q CB 1.228 30.015 28.738 0.082 0.000 1.271 40 Q HN 0.726 nan 8.270 nan 0.000 0.450 41 H N 3.234 122.284 119.070 -0.033 0.000 2.481 41 H HA 0.344 4.900 4.556 0.000 0.000 0.339 41 H C -2.110 173.216 175.328 -0.004 0.000 1.131 41 H CA -1.604 54.436 56.048 -0.012 0.000 1.301 41 H CB 0.863 30.614 29.762 -0.018 0.000 1.476 41 H HN 0.462 nan 8.280 nan 0.000 0.529 42 P HA 0.018 nan 4.420 nan 0.000 0.267 42 P C 0.775 178.101 177.300 0.044 0.000 1.209 42 P CA 0.836 63.972 63.100 0.060 0.000 0.763 42 P CB 0.787 32.523 31.700 0.060 0.000 0.816 43 G N 2.802 111.611 108.800 0.017 0.000 2.217 43 G HA2 -0.219 3.741 3.960 0.000 0.000 0.246 43 G HA3 -0.219 3.741 3.960 0.000 0.000 0.246 43 G C 0.106 175.008 174.900 0.003 0.000 0.990 43 G CA -0.056 45.047 45.100 0.006 0.000 0.627 43 G HN 0.571 nan 8.290 nan 0.000 0.522 44 K N 0.793 121.205 120.400 0.019 0.000 2.123 44 K HA 0.746 5.066 4.320 0.000 0.000 0.248 44 K C 0.812 177.412 176.600 -0.000 0.000 0.969 44 K CA -0.253 56.041 56.287 0.012 0.000 0.882 44 K CB 1.680 34.195 32.500 0.025 0.000 1.080 44 K HN 0.556 nan 8.250 nan 0.000 0.441 45 A N 2.734 125.547 122.820 -0.013 0.000 2.536 45 A HA 0.136 4.456 4.320 0.000 0.000 0.234 45 A C -2.066 175.514 177.584 -0.007 0.000 1.076 45 A CA -0.556 51.464 52.037 -0.028 0.000 0.769 45 A CB -0.738 18.246 19.000 -0.026 0.000 1.020 45 A HN 0.420 nan 8.150 nan 0.000 0.508 46 P HA 0.363 nan 4.420 nan 0.000 0.277 46 P C -0.645 176.697 177.300 0.071 0.000 1.276 46 P CA -0.373 62.741 63.100 0.025 0.000 0.788 46 P CB 0.488 32.171 31.700 -0.028 0.000 1.114 47 K N 0.366 120.848 120.400 0.137 0.000 2.507 47 K HA 0.362 4.682 4.320 0.000 0.000 0.251 47 K C -1.157 175.542 176.600 0.165 0.000 0.943 47 K CA -1.003 55.355 56.287 0.119 0.000 0.794 47 K CB 1.241 33.782 32.500 0.068 0.000 1.188 47 K HN 0.253 nan 8.250 nan 0.000 0.428 48 L N 6.776 128.059 121.223 0.101 0.000 2.500 48 L HA 0.101 4.441 4.340 0.000 0.000 0.272 48 L C 0.846 177.660 176.870 -0.093 0.000 1.149 48 L CA 0.672 55.452 54.840 -0.101 0.000 0.897 48 L CB 0.214 42.175 42.059 -0.163 0.000 1.178 48 L HN 0.731 nan 8.230 nan 0.000 0.473 49 I N 2.934 123.440 120.570 -0.107 0.000 3.854 49 I HA 0.340 4.510 4.170 0.000 0.000 0.312 49 I C 0.088 176.174 176.117 -0.051 0.000 1.273 49 I CA 0.132 61.359 61.300 -0.122 0.000 1.298 49 I CB 0.339 38.166 38.000 -0.288 0.000 1.071 49 I HN 0.281 nan 8.210 nan 0.000 0.428 50 I N 1.710 122.281 120.570 0.002 0.000 2.841 50 I HA 0.409 4.579 4.170 0.000 0.000 0.298 50 I C -1.301 174.859 176.117 0.072 0.000 1.304 50 I CA -0.338 61.002 61.300 0.067 0.000 1.019 50 I CB 2.189 40.320 38.000 0.218 0.000 1.282 50 I HN 0.340 nan 8.210 nan 0.000 0.432 51 H N 0.529 119.615 119.070 0.026 0.000 3.017 51 H HA 0.459 5.015 4.556 0.000 0.000 0.346 51 H C -1.165 174.211 175.328 0.079 0.000 1.286 51 H CA -0.768 55.285 56.048 0.010 0.000 1.120 51 H CB 0.891 30.624 29.762 -0.047 0.000 1.860 51 H HN 0.511 nan 8.280 nan 0.000 0.542 52 D N 1.264 121.806 120.400 0.237 0.000 2.704 52 D HA -0.207 4.433 4.640 0.000 0.000 0.232 52 D C 0.753 177.075 176.300 0.037 0.000 1.183 52 D CA 1.524 55.616 54.000 0.152 0.000 0.647 52 D CB -1.047 39.853 40.800 0.166 0.000 1.013 52 D HN 0.822 nan 8.370 nan 0.000 0.415 53 V N -2.154 117.819 119.914 0.099 0.000 0.558 53 V HA -0.474 3.647 4.120 0.000 0.000 0.092 53 V C 1.944 178.095 176.094 0.094 0.000 2.022 53 V CA 2.387 64.763 62.300 0.128 0.000 3.478 53 V CB -1.725 30.150 31.823 0.086 0.000 0.770 53 V HN 0.608 nan 8.190 nan 0.000 0.801 54 I N -2.064 118.508 120.570 0.004 0.000 3.645 54 I HA 0.342 4.512 4.170 0.000 0.000 0.300 54 I C 0.747 176.818 176.117 -0.078 0.000 1.260 54 I CA 0.318 61.606 61.300 -0.020 0.000 1.365 54 I CB 0.395 38.385 38.000 -0.017 0.000 1.077 54 I HN 0.332 nan 8.210 nan 0.000 0.439 55 I N 3.602 124.049 120.570 -0.204 0.000 2.304 55 I HA 0.345 4.515 4.170 0.000 0.000 0.291 55 I C 0.253 176.215 176.117 -0.257 0.000 1.018 55 I CA -0.234 60.885 61.300 -0.303 0.000 1.260 55 I CB 0.922 38.596 38.000 -0.543 0.000 1.390 55 I HN 0.228 nan 8.210 nan 0.000 0.475 56 R N 7.245 127.703 120.500 -0.071 0.000 2.438 56 R HA 0.307 4.647 4.340 0.000 0.000 0.287 56 R C -2.043 174.304 176.300 0.079 0.000 1.077 56 R CA -1.215 54.894 56.100 0.015 0.000 1.034 56 R CB 0.244 30.573 30.300 0.048 0.000 0.993 56 R HN 0.412 nan 8.270 nan 0.000 0.459 57 P HA -0.027 nan 4.420 nan 0.000 0.277 57 P C -0.354 176.987 177.300 0.068 0.000 1.276 57 P CA -0.513 62.664 63.100 0.128 0.000 0.788 57 P CB 0.469 32.218 31.700 0.080 0.000 1.114 58 S N -0.808 114.920 115.700 0.048 0.000 2.626 58 S HA 0.221 4.691 4.470 0.000 0.000 0.303 58 S C 1.455 176.073 174.600 0.029 0.000 1.256 58 S CA 1.159 59.379 58.200 0.032 0.000 1.069 58 S CB -1.669 61.541 63.200 0.017 0.000 0.807 58 S HN 0.914 nan 8.310 nan 0.000 0.500 59 G N 2.881 111.701 108.800 0.034 0.000 2.179 59 G HA2 -0.236 3.724 3.960 0.000 0.000 0.260 59 G HA3 -0.236 3.724 3.960 0.000 0.000 0.260 59 G C 0.098 175.030 174.900 0.052 0.000 0.977 59 G CA 0.112 45.234 45.100 0.037 0.000 0.641 59 G HN 1.109 nan 8.290 nan 0.000 0.533 60 V N 3.030 122.978 119.914 0.057 0.000 2.432 60 V HA 0.414 4.534 4.120 0.000 0.000 0.271 60 V C -1.247 174.940 176.094 0.155 0.000 1.046 60 V CA -1.521 60.828 62.300 0.082 0.000 0.945 60 V CB 1.083 32.924 31.823 0.030 0.000 0.992 60 V HN 0.179 nan 8.190 nan 0.000 0.471 61 P HA -0.036 nan 4.420 nan 0.000 0.263 61 P C 0.060 177.500 177.300 0.233 0.000 1.168 61 P CA 0.216 63.459 63.100 0.237 0.000 0.759 61 P CB 0.410 32.306 31.700 0.327 0.000 0.782 62 D N 2.376 122.830 120.400 0.090 0.000 2.325 62 D HA -0.054 4.586 4.640 0.000 0.000 0.234 62 D C 1.008 177.286 176.300 -0.037 0.000 1.122 62 D CA 0.109 54.136 54.000 0.046 0.000 0.850 62 D CB -0.274 40.540 40.800 0.024 0.000 0.921 62 D HN 0.377 nan 8.370 nan 0.000 0.513 63 R N -0.290 120.128 120.500 -0.137 0.000 2.240 63 R HA 0.092 4.432 4.340 0.000 0.000 0.203 63 R C -0.065 176.015 176.300 -0.367 0.000 1.011 63 R CA 0.035 55.963 56.100 -0.287 0.000 1.007 63 R CB -0.523 29.538 30.300 -0.398 0.000 0.911 63 R HN 0.074 nan 8.270 nan 0.000 0.468 64 F N 2.665 122.567 119.950 -0.079 0.000 2.445 64 F HA 0.194 4.721 4.527 0.000 0.000 0.359 64 F C 0.647 176.374 175.800 -0.121 0.000 1.101 64 F CA -0.356 57.573 58.000 -0.119 0.000 1.177 64 F CB 1.093 40.041 39.000 -0.087 0.000 1.110 64 F HN -0.022 nan 8.300 nan 0.000 0.522 65 S N 1.148 116.845 115.700 -0.006 0.000 2.595 65 S HA 0.947 5.417 4.470 0.000 0.000 0.281 65 S C -0.490 174.035 174.600 -0.125 0.000 1.117 65 S CA -0.986 57.185 58.200 -0.048 0.000 0.873 65 S CB 1.906 65.072 63.200 -0.056 0.000 1.108 65 S HN 0.863 nan 8.310 nan 0.000 0.477 66 G N 0.318 109.071 108.800 -0.078 0.000 2.591 66 G HA2 0.681 4.641 3.960 0.000 0.000 0.306 66 G HA3 0.681 4.641 3.960 0.000 0.000 0.306 66 G C -0.596 174.322 174.900 0.029 0.000 1.334 66 G CA -0.558 44.510 45.100 -0.055 0.000 0.981 66 G HN 1.163 nan 8.290 nan 0.000 0.491 67 S N 0.346 116.083 115.700 0.062 0.000 2.900 67 S HA 0.879 5.349 4.470 0.000 0.000 0.320 67 S C -0.768 173.913 174.600 0.135 0.000 1.130 67 S CA -0.921 57.325 58.200 0.076 0.000 0.863 67 S CB 2.422 65.643 63.200 0.035 0.000 1.295 67 S HN 0.847 nan 8.310 nan 0.000 0.596 68 K N 0.042 120.501 120.400 0.098 0.000 2.592 68 K HA 0.425 4.745 4.320 0.000 0.000 0.259 68 K C -2.123 174.515 176.600 0.063 0.000 0.937 68 K CA -0.133 56.216 56.287 0.102 0.000 0.874 68 K CB 1.705 34.269 32.500 0.107 0.000 1.339 68 K HN 0.907 nan 8.250 nan 0.000 0.425 69 S N 3.041 118.776 115.700 0.058 0.000 2.677 69 S HA 0.700 5.170 4.470 0.000 0.000 0.283 69 S C 0.291 174.913 174.600 0.037 0.000 1.159 69 S CA 0.743 58.965 58.200 0.038 0.000 1.001 69 S CB 1.135 64.354 63.200 0.031 0.000 1.032 69 S HN 1.302 nan 8.310 nan 0.000 0.487 70 G N 5.124 113.940 108.800 0.026 0.000 2.550 70 G HA2 -0.334 3.626 3.960 0.000 0.000 0.277 70 G HA3 -0.334 3.626 3.960 0.000 0.000 0.277 70 G C 0.515 175.431 174.900 0.027 0.000 1.190 70 G CA 0.555 45.667 45.100 0.021 0.000 0.971 70 G HN 0.821 nan 8.290 nan 0.000 0.559 71 N N 0.502 119.219 118.700 0.028 0.000 2.412 71 N HA 0.185 4.925 4.740 0.000 0.000 0.184 71 N C 0.136 175.679 175.510 0.054 0.000 1.101 71 N CA 0.773 53.844 53.050 0.034 0.000 0.881 71 N CB 0.206 38.709 38.487 0.026 0.000 0.969 71 N HN 0.473 nan 8.380 nan 0.000 0.459 72 T N 0.881 115.474 114.554 0.064 0.000 2.744 72 T HA 0.520 4.870 4.350 0.000 0.000 0.291 72 T C 0.035 174.808 174.700 0.121 0.000 0.957 72 T CA -0.660 61.496 62.100 0.092 0.000 1.002 72 T CB 1.603 70.525 68.868 0.090 0.000 0.919 72 T HN 0.056 nan 8.240 nan 0.000 0.468 73 A N 3.265 126.185 122.820 0.166 0.000 2.264 73 A HA 0.817 5.137 4.320 0.000 0.000 0.304 73 A C 0.057 177.874 177.584 0.388 0.000 1.100 73 A CA -0.678 51.516 52.037 0.260 0.000 0.839 73 A CB 0.655 19.832 19.000 0.295 0.000 1.121 73 A HN 0.763 nan 8.150 nan 0.000 0.496 74 S N -0.241 115.684 115.700 0.376 0.000 2.540 74 S HA 0.532 5.002 4.470 0.000 0.000 0.275 74 S C -1.233 173.315 174.600 -0.086 0.000 1.123 74 S CA -0.517 57.813 58.200 0.216 0.000 0.907 74 S CB 1.433 64.676 63.200 0.072 0.000 1.081 74 S HN 0.843 nan 8.310 nan 0.000 0.476 75 L N 2.506 123.340 121.223 -0.647 0.000 2.282 75 L HA 0.641 4.981 4.340 0.000 0.000 0.288 75 L C -0.365 176.234 176.870 -0.452 0.000 1.033 75 L CA 0.419 54.729 54.840 -0.883 0.000 0.807 75 L CB 1.047 42.152 42.059 -1.590 0.000 1.209 75 L HN 0.731 nan 8.230 nan 0.000 0.423 76 T N 6.526 120.901 114.554 -0.299 0.000 2.829 76 T HA 0.617 4.967 4.350 0.000 0.000 0.282 76 T C -0.167 174.395 174.700 -0.231 0.000 0.990 76 T CA -0.087 61.879 62.100 -0.224 0.000 1.028 76 T CB 0.707 69.481 68.868 -0.157 0.000 0.951 76 T HN 0.429 nan 8.240 nan 0.000 0.460 77 I N 3.149 123.564 120.570 -0.259 0.000 2.418 77 I HA 0.435 4.605 4.170 0.000 0.000 0.287 77 I C 0.073 176.011 176.117 -0.299 0.000 1.008 77 I CA -0.577 60.512 61.300 -0.351 0.000 1.104 77 I CB 1.638 39.425 38.000 -0.356 0.000 1.264 77 I HN 0.637 nan 8.210 nan 0.000 0.438 78 S N 2.767 118.277 115.700 -0.317 0.000 2.667 78 S HA 0.786 5.256 4.470 0.000 0.000 0.292 78 S C 0.464 174.933 174.600 -0.217 0.000 1.126 78 S CA -0.392 57.676 58.200 -0.219 0.000 0.881 78 S CB 1.788 64.890 63.200 -0.164 0.000 1.132 78 S HN 1.127 nan 8.310 nan 0.000 0.492 79 G N -0.001 108.709 108.800 -0.150 0.000 2.273 79 G HA2 -0.207 3.753 3.960 0.000 0.000 0.280 79 G HA3 -0.207 3.753 3.960 0.000 0.000 0.280 79 G C -0.179 174.645 174.900 -0.127 0.000 1.047 79 G CA -0.139 44.886 45.100 -0.124 0.000 0.869 79 G HN 0.815 nan 8.290 nan 0.000 0.502 80 L N -0.015 121.133 121.223 -0.125 0.000 2.737 80 L HA 0.163 4.503 4.340 0.000 0.000 0.279 80 L C 0.909 177.744 176.870 -0.059 0.000 1.200 80 L CA 1.242 56.021 54.840 -0.102 0.000 0.952 80 L CB 0.313 42.325 42.059 -0.078 0.000 1.240 80 L HN 0.546 nan 8.230 nan 0.000 0.486 81 Q N 2.252 122.028 119.800 -0.039 0.000 2.214 81 Q HA 0.492 4.832 4.340 0.000 0.000 0.251 81 Q C 1.086 177.095 176.000 0.015 0.000 0.936 81 Q CA 0.124 55.921 55.803 -0.009 0.000 0.894 81 Q CB 1.604 30.346 28.738 0.006 0.000 1.252 81 Q HN 0.762 nan 8.270 nan 0.000 0.448 82 A N 1.900 124.723 122.820 0.006 0.000 2.139 82 A HA -0.223 4.097 4.320 0.000 0.000 0.221 82 A C 1.483 179.096 177.584 0.048 0.000 1.159 82 A CA 1.976 54.018 52.037 0.010 0.000 0.662 82 A CB -0.478 18.502 19.000 -0.034 0.000 0.796 82 A HN 0.843 nan 8.150 nan 0.000 0.463 83 E N -0.647 119.599 120.200 0.077 0.000 2.489 83 E HA -0.078 4.272 4.350 0.000 0.000 0.193 83 E C -0.010 176.746 176.600 0.260 0.000 1.057 83 E CA 0.486 56.973 56.400 0.145 0.000 0.866 83 E CB -0.184 29.586 29.700 0.116 0.000 0.916 83 E HN 0.461 nan 8.360 nan 0.000 0.500 84 D N 1.771 122.294 120.400 0.204 0.000 2.363 84 D HA -0.020 4.620 4.640 0.000 0.000 0.220 84 D C -0.201 176.245 176.300 0.243 0.000 0.994 84 D CA 0.347 54.517 54.000 0.282 0.000 0.890 84 D CB 0.039 40.961 40.800 0.203 0.000 0.906 84 D HN 0.357 nan 8.370 nan 0.000 0.530 85 E N 0.786 121.076 120.200 0.150 0.000 2.491 85 E HA 0.281 4.631 4.350 0.000 0.000 0.250 85 E C -0.148 176.438 176.600 -0.023 0.000 1.061 85 E CA 0.047 56.506 56.400 0.098 0.000 0.942 85 E CB 0.610 30.360 29.700 0.084 0.000 0.957 85 E HN 0.107 nan 8.360 nan 0.000 0.480 86 A N 4.081 126.858 122.820 -0.072 0.000 2.511 86 A HA 0.365 4.685 4.320 0.000 0.000 0.293 86 A C -1.382 176.045 177.584 -0.262 0.000 1.098 86 A CA -0.770 51.067 52.037 -0.333 0.000 0.643 86 A CB 1.041 19.507 19.000 -0.890 0.000 1.302 86 A HN 0.635 nan 8.150 nan 0.000 0.446 87 H N -0.439 118.422 119.070 -0.348 0.000 2.487 87 H HA 0.470 5.026 4.556 0.000 0.000 0.333 87 H C -1.504 173.542 175.328 -0.471 0.000 1.114 87 H CA 0.620 56.495 56.048 -0.289 0.000 1.310 87 H CB 1.051 30.678 29.762 -0.225 0.000 1.462 87 H HN 0.527 nan 8.280 nan 0.000 0.516 88 Y N 2.294 122.507 120.300 -0.145 0.000 2.328 88 Y HA 0.202 4.752 4.550 0.000 0.000 0.333 88 Y C -0.770 175.143 175.900 0.021 0.000 0.958 88 Y CA -0.712 57.409 58.100 0.035 0.000 1.167 88 Y CB 0.855 39.385 38.460 0.116 0.000 1.151 88 Y HN 0.488 nan 8.280 nan 0.000 0.470 89 Y N 2.283 122.893 120.300 0.517 0.000 2.352 89 Y HA 0.518 5.068 4.550 0.000 0.000 0.339 89 Y C 0.583 176.769 175.900 0.477 0.000 0.992 89 Y CA -1.325 57.066 58.100 0.484 0.000 1.100 89 Y CB 1.037 39.770 38.460 0.454 0.000 1.192 89 Y HN 0.727 nan 8.280 nan 0.000 0.458 90 c N 0.569 119.284 118.600 0.193 0.000 2.365 90 c HA 0.777 5.347 4.570 0.000 0.000 0.374 90 c C -0.785 173.360 174.090 0.092 0.000 1.318 90 c CA -0.895 55.155 56.329 -0.466 0.000 2.239 90 c CB 0.918 42.503 42.510 -1.542 0.000 2.144 90 c HN 0.994 nan 8.230 nan 0.000 0.581 91 W N -0.121 120.999 121.300 -0.299 0.000 3.419 91 W HA 0.540 5.200 4.660 0.000 0.000 0.298 91 W C -0.841 175.581 176.519 -0.161 0.000 1.260 91 W CA 0.198 57.406 57.345 -0.229 0.000 1.199 91 W CB 1.497 30.823 29.460 -0.225 0.000 1.349 91 W HN 1.045 nan 8.180 nan 0.000 0.557 92 S N 3.986 119.616 115.700 -0.116 0.000 2.588 92 S HA 0.633 5.103 4.470 0.000 0.000 0.275 92 S C -1.298 173.228 174.600 -0.124 0.000 1.130 92 S CA -0.608 57.583 58.200 -0.014 0.000 0.855 92 S CB 0.678 63.896 63.200 0.029 0.000 1.116 92 S HN 0.446 nan 8.310 nan 0.000 0.472 93 F N 2.753 122.644 119.950 -0.098 0.000 2.490 93 F HA 0.583 5.110 4.527 0.000 0.000 0.336 93 F C 0.770 176.343 175.800 -0.377 0.000 1.178 93 F CA 0.142 57.967 58.000 -0.292 0.000 1.301 93 F CB 1.051 39.843 39.000 -0.346 0.000 1.175 93 F HN 0.660 nan 8.300 nan 0.000 0.593 94 A N 2.456 124.548 122.820 -1.214 0.000 2.538 94 A HA 0.527 4.847 4.320 0.000 0.000 0.276 94 A C 0.837 177.692 177.584 -1.215 0.000 0.908 94 A CA 0.417 51.819 52.037 -1.057 0.000 1.042 94 A CB -0.469 17.711 19.000 -1.366 0.000 1.218 94 A HN 1.793 nan 8.150 nan 0.000 0.517 95 G N 0.493 108.020 108.800 -2.121 0.000 3.079 95 G HA2 -0.247 3.713 3.960 0.000 0.000 0.214 95 G HA3 -0.247 3.713 3.960 0.000 0.000 0.214 95 G C 1.036 175.479 174.900 -0.761 0.000 1.335 95 G CA 0.797 45.162 45.100 -1.226 0.000 0.822 95 G HN 1.859 nan 8.290 nan 0.000 0.545 96 S N -0.569 114.787 115.700 -0.573 0.000 2.937 96 S HA 0.666 5.136 4.470 0.000 0.000 0.252 96 S C -0.092 174.472 174.600 -0.060 0.000 1.022 96 S CA 0.575 58.661 58.200 -0.191 0.000 1.079 96 S CB 0.126 63.309 63.200 -0.029 0.000 1.035 96 S HN 2.253 nan 8.310 nan 0.000 0.594 97 Y N -2.775 117.311 120.300 -0.356 0.000 2.932 97 Y HA 0.709 5.259 4.550 0.000 0.000 0.384 97 Y C -2.424 173.245 175.900 -0.386 0.000 1.193 97 Y CA -1.867 56.053 58.100 -0.300 0.000 1.161 97 Y CB 0.211 38.563 38.460 -0.180 0.000 1.500 97 Y HN -0.051 nan 8.280 nan 0.000 0.463 98 Y N 1.013 121.217 120.300 -0.160 0.000 2.477 98 Y HA 0.727 5.277 4.550 0.000 0.000 0.347 98 Y C -0.737 174.930 175.900 -0.389 0.000 0.981 98 Y CA -1.221 56.526 58.100 -0.588 0.000 1.033 98 Y CB 2.334 40.258 38.460 -0.893 0.000 1.245 98 Y HN 0.793 nan 8.280 nan 0.000 0.455 99 V N 3.553 123.257 119.914 -0.350 0.000 3.007 99 V HA 0.639 4.760 4.120 0.000 0.000 0.311 99 V C -1.648 174.290 176.094 -0.260 0.000 1.120 99 V CA -0.977 61.248 62.300 -0.126 0.000 0.980 99 V CB 1.844 33.757 31.823 0.149 0.000 1.033 99 V HN 0.545 nan 8.190 nan 0.000 0.429 100 F N 2.756 122.726 119.950 0.033 0.000 2.378 100 F HA 0.755 5.282 4.527 0.000 0.000 0.325 100 F C 1.307 177.198 175.800 0.151 0.000 1.097 100 F CA 0.650 58.752 58.000 0.170 0.000 1.079 100 F CB 1.432 40.524 39.000 0.154 0.000 1.240 100 F HN 0.758 nan 8.300 nan 0.000 0.519 101 G N -0.096 108.950 108.800 0.409 0.000 2.594 101 G HA2 0.272 4.232 3.960 0.000 0.000 0.243 101 G HA3 0.272 4.232 3.960 0.000 0.000 0.243 101 G C 0.796 175.933 174.900 0.395 0.000 1.229 101 G CA -0.089 45.201 45.100 0.317 0.000 0.843 101 G HN 0.781 nan 8.290 nan 0.000 0.578 102 T N -1.274 113.450 114.554 0.282 0.000 2.977 102 T HA 0.296 4.646 4.350 0.000 0.000 0.271 102 T C 1.397 176.290 174.700 0.323 0.000 1.105 102 T CA 0.887 63.147 62.100 0.266 0.000 1.116 102 T CB -0.627 68.347 68.868 0.177 0.000 0.878 102 T HN 2.250 nan 8.240 nan 0.000 0.509 103 G N -0.171 108.793 108.800 0.274 0.000 2.705 103 G HA2 0.097 4.057 3.960 0.000 0.000 0.686 103 G HA3 0.097 4.057 3.960 0.000 0.000 0.686 103 G C -0.586 174.288 174.900 -0.044 0.000 1.285 103 G CA -0.570 44.434 45.100 -0.159 0.000 0.800 103 G HN 0.546 nan 8.290 nan 0.000 0.611 104 T N 1.260 115.761 114.554 -0.089 0.000 2.893 104 T HA 0.572 4.922 4.350 0.000 0.000 0.293 104 T C -0.907 173.721 174.700 -0.121 0.000 1.027 104 T CA -0.349 61.743 62.100 -0.013 0.000 0.988 104 T CB 1.981 70.900 68.868 0.084 0.000 1.043 104 T HN 0.787 nan 8.240 nan 0.000 0.461 105 D N 1.897 122.183 120.400 -0.190 0.000 2.233 105 D HA 0.465 5.105 4.640 0.000 0.000 0.240 105 D C -0.767 175.465 176.300 -0.114 0.000 1.074 105 D CA -0.360 53.420 54.000 -0.366 0.000 0.838 105 D CB 1.190 41.758 40.800 -0.387 0.000 1.124 105 D HN 0.147 nan 8.370 nan 0.000 0.475 106 V N 3.616 123.508 119.914 -0.037 0.000 2.435 106 V HA 0.497 4.617 4.120 0.000 0.000 0.290 106 V C 0.239 176.357 176.094 0.039 0.000 1.030 106 V CA -0.417 61.906 62.300 0.039 0.000 0.881 106 V CB 1.864 33.760 31.823 0.121 0.000 0.983 106 V HN 0.652 nan 8.190 nan 0.000 0.445 107 T N 4.061 118.638 114.554 0.039 0.000 2.848 107 T HA 0.566 4.917 4.350 0.000 0.000 0.285 107 T C -0.601 174.135 174.700 0.062 0.000 0.995 107 T CA -0.388 61.752 62.100 0.067 0.000 0.970 107 T CB 1.801 70.708 68.868 0.064 0.000 0.976 107 T HN 0.312 nan 8.240 nan 0.000 0.441 108 V N 4.644 124.608 119.914 0.082 0.000 2.435 108 V HA 0.497 4.618 4.120 0.000 0.000 0.290 108 V C 0.060 176.203 176.094 0.083 0.000 1.030 108 V CA -0.794 61.541 62.300 0.060 0.000 0.881 108 V CB 1.367 33.216 31.823 0.043 0.000 0.983 108 V HN 0.707 nan 8.190 nan 0.000 0.445 109 L N 2.895 124.153 121.223 0.059 0.000 2.448 109 L HA 0.584 4.924 4.340 0.000 0.000 0.258 109 L C 1.449 178.360 176.870 0.068 0.000 1.104 109 L CA -0.262 54.622 54.840 0.073 0.000 0.800 109 L CB 0.323 42.412 42.059 0.050 0.000 1.241 109 L HN 0.849 nan 8.230 nan 0.000 0.472 110 G N 0.918 109.767 108.800 0.082 0.000 2.424 110 G HA2 -0.270 3.690 3.960 0.000 0.000 0.290 110 G HA3 -0.270 3.690 3.960 0.000 0.000 0.290 110 G C 0.207 175.138 174.900 0.052 0.000 0.912 110 G CA 0.254 45.398 45.100 0.073 0.000 1.142 110 G HN 0.629 nan 8.290 nan 0.000 0.501 111 Q N -0.240 119.597 119.800 0.062 0.000 2.340 111 Q HA 0.269 4.609 4.340 0.000 0.000 0.249 111 Q C -1.901 174.082 176.000 -0.028 0.000 0.957 111 Q CA -1.578 54.185 55.803 -0.067 0.000 0.882 111 Q CB 0.524 29.081 28.738 -0.301 0.000 1.235 111 Q HN 0.181 nan 8.270 nan 0.000 0.439 112 P HA -0.145 nan 4.420 nan 0.000 0.258 112 P C -0.549 176.808 177.300 0.096 0.000 1.172 112 P CA 0.470 63.573 63.100 0.005 0.000 0.762 112 P CB 0.256 31.940 31.700 -0.027 0.000 0.764 113 K N 2.931 123.443 120.400 0.186 0.000 2.511 113 K HA 0.230 4.550 4.320 0.000 0.000 0.280 113 K C -0.564 176.173 176.600 0.228 0.000 1.008 113 K CA 0.265 56.711 56.287 0.266 0.000 1.050 113 K CB 0.073 32.672 32.500 0.167 0.000 0.889 113 K HN 0.512 nan 8.250 nan 0.000 0.484 114 A N 4.859 127.871 122.820 0.320 0.000 2.375 114 A HA 0.296 4.616 4.320 0.000 0.000 0.295 114 A C -0.979 176.765 177.584 0.267 0.000 1.066 114 A CA -0.910 51.266 52.037 0.232 0.000 0.722 114 A CB 0.651 19.752 19.000 0.168 0.000 1.206 114 A HN 0.915 nan 8.150 nan 0.000 0.435 115 N N 3.912 122.728 118.700 0.194 0.000 2.497 115 N HA 0.353 5.093 4.740 0.000 0.000 0.271 115 N C -2.464 173.123 175.510 0.129 0.000 1.142 115 N CA -1.159 52.000 53.050 0.181 0.000 0.965 115 N CB 0.906 39.468 38.487 0.124 0.000 1.077 115 N HN 0.438 nan 8.380 nan 0.000 0.462 116 P HA -0.027 nan 4.420 nan 0.000 0.267 116 P C -0.373 176.953 177.300 0.044 0.000 1.205 116 P CA -0.004 63.133 63.100 0.061 0.000 0.765 116 P CB 0.646 32.263 31.700 -0.138 0.000 0.828 117 T N 1.327 115.920 114.554 0.065 0.000 2.771 117 T HA 0.476 4.826 4.350 0.000 0.000 0.281 117 T C -0.500 174.208 174.700 0.012 0.000 0.982 117 T CA -0.559 61.559 62.100 0.029 0.000 0.978 117 T CB 0.383 69.271 68.868 0.034 0.000 0.930 117 T HN 0.081 nan 8.240 nan 0.000 0.447 118 V N 4.174 124.071 119.914 -0.028 0.000 2.628 118 V HA 0.686 4.806 4.120 0.000 0.000 0.306 118 V C 0.291 176.343 176.094 -0.070 0.000 1.045 118 V CA -0.715 61.549 62.300 -0.061 0.000 0.905 118 V CB 2.146 33.907 31.823 -0.103 0.000 0.997 118 V HN 1.098 nan 8.190 nan 0.000 0.436 119 T N 5.011 119.520 114.554 -0.074 0.000 2.881 119 T HA 0.610 4.960 4.350 0.000 0.000 0.290 119 T C -1.302 173.313 174.700 -0.142 0.000 1.000 119 T CA -0.301 61.726 62.100 -0.123 0.000 0.978 119 T CB 1.494 70.312 68.868 -0.084 0.000 0.997 119 T HN 0.377 nan 8.240 nan 0.000 0.443 120 L N 3.763 124.849 121.223 -0.228 0.000 2.346 120 L HA 0.796 5.136 4.340 0.000 0.000 0.276 120 L C -1.788 174.908 176.870 -0.289 0.000 1.006 120 L CA -0.757 53.999 54.840 -0.139 0.000 0.817 120 L CB 0.956 42.994 42.059 -0.035 0.000 1.272 120 L HN 0.574 nan 8.230 nan 0.000 0.421 121 F N 5.437 125.406 119.950 0.032 0.000 2.529 121 F HA 0.669 5.196 4.527 0.000 0.000 0.320 121 F C -2.071 173.718 175.800 -0.018 0.000 1.118 121 F CA -1.578 56.430 58.000 0.014 0.000 0.915 121 F CB 1.783 40.776 39.000 -0.011 0.000 1.161 121 F HN 0.395 nan 8.300 nan 0.000 0.445 122 P HA 0.352 nan 4.420 nan 0.000 0.280 122 P C -2.780 174.393 177.300 -0.213 0.000 1.272 122 P CA -2.120 60.937 63.100 -0.072 0.000 0.819 122 P CB 0.186 31.965 31.700 0.132 0.000 1.122 123 P HA 0.033 nan 4.420 nan 0.000 0.262 123 P C 0.310 177.490 177.300 -0.199 0.000 1.182 123 P CA 0.652 63.497 63.100 -0.425 0.000 0.761 123 P CB 0.010 31.292 31.700 -0.697 0.000 0.795 124 S N 1.745 117.375 115.700 -0.117 0.000 2.549 124 S HA -0.041 4.429 4.470 0.000 0.000 0.278 124 S C 1.664 176.246 174.600 -0.030 0.000 1.344 124 S CA 0.152 58.320 58.200 -0.053 0.000 1.025 124 S CB 0.116 63.283 63.200 -0.055 0.000 0.851 124 S HN 0.420 nan 8.310 nan 0.000 0.530 125 S N 1.555 117.260 115.700 0.009 0.000 2.343 125 S HA -0.104 4.366 4.470 0.000 0.000 0.219 125 S C 1.865 176.469 174.600 0.007 0.000 1.033 125 S CA 0.980 59.196 58.200 0.026 0.000 1.014 125 S CB -0.404 62.818 63.200 0.037 0.000 0.915 125 S HN 0.725 nan 8.310 nan 0.000 0.435 126 E N 0.722 120.920 120.200 -0.003 0.000 2.065 126 E HA -0.268 4.082 4.350 0.000 0.000 0.201 126 E C 2.218 178.806 176.600 -0.019 0.000 1.016 126 E CA 1.436 57.831 56.400 -0.009 0.000 0.818 126 E CB -0.223 29.468 29.700 -0.015 0.000 0.749 126 E HN 0.551 nan 8.360 nan 0.000 0.453 127 E N 0.403 120.582 120.200 -0.036 0.000 2.130 127 E HA -0.222 4.129 4.350 0.000 0.000 0.196 127 E C 2.220 178.794 176.600 -0.044 0.000 0.998 127 E CA 0.897 57.267 56.400 -0.051 0.000 0.806 127 E CB -0.046 29.606 29.700 -0.080 0.000 0.738 127 E HN 0.233 nan 8.360 nan 0.000 0.459 128 L N 0.363 121.566 121.223 -0.032 0.000 2.109 128 L HA -0.169 4.171 4.340 0.000 0.000 0.207 128 L C 2.738 179.618 176.870 0.015 0.000 1.086 128 L CA 0.918 55.758 54.840 -0.001 0.000 0.760 128 L CB -0.293 41.790 42.059 0.040 0.000 0.910 128 L HN 0.214 nan 8.230 nan 0.000 0.437 129 Q N -0.211 119.597 119.800 0.012 0.000 2.112 129 Q HA -0.232 4.108 4.340 0.000 0.000 0.206 129 Q C 2.037 178.040 176.000 0.005 0.000 0.987 129 Q CA 1.819 57.630 55.803 0.012 0.000 0.858 129 Q CB -0.218 28.525 28.738 0.008 0.000 0.905 129 Q HN 0.559 nan 8.270 nan 0.000 0.420 130 A N 0.759 123.576 122.820 -0.005 0.000 2.259 130 A HA -0.057 4.263 4.320 0.000 0.000 0.208 130 A C 0.622 178.200 177.584 -0.010 0.000 1.201 130 A CA 0.361 52.392 52.037 -0.010 0.000 0.824 130 A CB -0.429 18.561 19.000 -0.018 0.000 0.838 130 A HN 0.639 nan 8.150 nan 0.000 0.485 131 N N -1.437 117.261 118.700 -0.003 0.000 2.776 131 N HA -0.138 4.602 4.740 0.000 0.000 0.249 131 N C -0.686 174.818 175.510 -0.009 0.000 1.111 131 N CA 0.735 53.787 53.050 0.003 0.000 0.711 131 N CB -0.502 37.988 38.487 0.005 0.000 1.065 131 N HN 0.348 nan 8.380 nan 0.000 0.556 132 K N 0.149 120.533 120.400 -0.027 0.000 2.331 132 K HA 0.851 5.171 4.320 0.000 0.000 0.238 132 K C -0.764 175.785 176.600 -0.084 0.000 1.058 132 K CA -0.168 56.090 56.287 -0.049 0.000 0.871 132 K CB 1.922 34.389 32.500 -0.055 0.000 1.292 132 K HN 0.246 nan 8.250 nan 0.000 0.470 133 A N 0.849 123.597 122.820 -0.120 0.000 2.522 133 A HA 0.402 4.722 4.320 0.000 0.000 0.290 133 A C -1.223 176.227 177.584 -0.223 0.000 1.047 133 A CA -0.557 51.353 52.037 -0.211 0.000 0.935 133 A CB 0.630 19.492 19.000 -0.230 0.000 1.451 133 A HN 0.390 nan 8.150 nan 0.000 0.398 134 T N 4.944 119.371 114.554 -0.211 0.000 2.770 134 T HA 0.603 4.953 4.350 0.000 0.000 0.283 134 T C 0.101 174.673 174.700 -0.213 0.000 0.988 134 T CA -0.519 61.484 62.100 -0.161 0.000 0.957 134 T CB 0.796 69.644 68.868 -0.034 0.000 0.930 134 T HN 0.724 nan 8.240 nan 0.000 0.443 135 L N 1.425 122.490 121.223 -0.264 0.000 2.334 135 L HA 0.910 5.250 4.340 0.000 0.000 0.275 135 L C -0.866 176.004 176.870 0.000 0.000 1.036 135 L CA -1.079 53.664 54.840 -0.161 0.000 0.807 135 L CB 0.899 42.844 42.059 -0.190 0.000 1.231 135 L HN 0.265 nan 8.230 nan 0.000 0.438 136 V N 1.859 121.839 119.914 0.110 0.000 2.483 136 V HA 0.342 4.462 4.120 0.000 0.000 0.297 136 V C -0.178 175.974 176.094 0.098 0.000 1.027 136 V CA -0.436 61.876 62.300 0.020 0.000 0.855 136 V CB 1.743 33.550 31.823 -0.027 0.000 0.995 136 V HN 1.006 nan 8.190 nan 0.000 0.424 137 c N 7.014 125.626 118.600 0.021 0.000 2.351 137 c HA 0.861 5.431 4.570 0.000 0.000 0.326 137 c C -0.511 173.513 174.090 -0.110 0.000 1.272 137 c CA -0.436 55.861 56.329 -0.054 0.000 1.650 137 c CB 0.049 42.435 42.510 -0.208 0.000 2.257 137 c HN 0.860 nan 8.230 nan 0.000 0.505 138 L N 7.141 128.329 121.223 -0.059 0.000 2.476 138 L HA 0.581 4.921 4.340 0.000 0.000 0.269 138 L C -0.737 176.136 176.870 0.005 0.000 0.965 138 L CA -0.264 54.570 54.840 -0.010 0.000 0.845 138 L CB 1.355 43.446 42.059 0.053 0.000 1.259 138 L HN 0.498 nan 8.230 nan 0.000 0.403 139 I N 2.250 122.843 120.570 0.038 0.000 2.437 139 I HA 0.384 4.554 4.170 0.000 0.000 0.279 139 I C -0.195 176.056 176.117 0.224 0.000 1.028 139 I CA -0.277 61.049 61.300 0.044 0.000 1.142 139 I CB 1.527 39.472 38.000 -0.091 0.000 1.266 139 I HN 0.576 nan 8.210 nan 0.000 0.461 140 S N 3.281 119.088 115.700 0.179 0.000 2.549 140 S HA 0.449 4.919 4.470 0.000 0.000 0.297 140 S C -0.003 174.708 174.600 0.186 0.000 1.115 140 S CA -0.645 57.664 58.200 0.182 0.000 1.059 140 S CB 1.807 65.066 63.200 0.098 0.000 1.046 140 S HN 0.681 nan 8.310 nan 0.000 0.506 141 D N -0.057 120.400 120.400 0.096 0.000 2.981 141 D HA -0.144 4.497 4.640 0.000 0.000 0.223 141 D C -0.107 176.238 176.300 0.074 0.000 1.151 141 D CA 1.030 55.050 54.000 0.033 0.000 0.827 141 D CB -2.031 38.794 40.800 0.042 0.000 1.101 141 D HN 0.581 nan 8.370 nan 0.000 0.426 142 F N -0.458 119.501 119.950 0.015 0.000 2.399 142 F HA 0.625 5.152 4.527 0.000 0.000 0.313 142 F C -0.052 175.847 175.800 0.165 0.000 1.202 142 F CA -0.962 56.995 58.000 -0.072 0.000 1.192 142 F CB 0.524 39.267 39.000 -0.428 0.000 1.256 142 F HN -0.037 nan 8.300 nan 0.000 0.558 143 Y N 0.715 121.127 120.300 0.186 0.000 2.393 143 Y HA 0.380 4.930 4.550 0.000 0.000 0.320 143 Y C -2.970 173.226 175.900 0.493 0.000 1.241 143 Y CA -2.192 56.092 58.100 0.307 0.000 1.122 143 Y CB 1.688 40.259 38.460 0.185 0.000 1.322 143 Y HN 0.465 nan 8.280 nan 0.000 0.441 144 P HA 0.282 nan 4.420 nan 0.000 0.279 144 P C -0.244 176.969 177.300 -0.145 0.000 1.282 144 P CA -0.239 62.462 63.100 -0.665 0.000 0.788 144 P CB 0.775 32.160 31.700 -0.524 0.000 1.139 145 G N -0.516 107.926 108.800 -0.596 0.000 2.985 145 G HA2 0.460 4.420 3.960 0.000 0.000 0.282 145 G HA3 0.460 4.420 3.960 0.000 0.000 0.282 145 G C -0.400 174.369 174.900 -0.218 0.000 0.791 145 G CA -0.043 44.583 45.100 -0.789 0.000 1.934 145 G HN 0.607 nan 8.290 nan 0.000 0.563 146 A N 1.368 124.250 122.820 0.102 0.000 2.547 146 A HA 0.635 4.955 4.320 0.000 0.000 0.279 146 A C -0.598 177.031 177.584 0.075 0.000 1.088 146 A CA -0.467 51.600 52.037 0.051 0.000 0.796 146 A CB 1.061 20.066 19.000 0.008 0.000 1.308 146 A HN 1.401 nan 8.150 nan 0.000 0.415 147 V N -0.492 119.376 119.914 -0.077 0.000 2.876 147 V HA 0.942 5.062 4.120 0.000 0.000 0.312 147 V C -0.285 175.738 176.094 -0.119 0.000 1.085 147 V CA -0.638 61.550 62.300 -0.186 0.000 0.945 147 V CB 1.583 33.118 31.823 -0.479 0.000 1.017 147 V HN 0.694 nan 8.190 nan 0.000 0.428 148 T N 2.470 116.958 114.554 -0.109 0.000 2.855 148 T HA 0.740 5.090 4.350 0.000 0.000 0.281 148 T C -0.530 174.095 174.700 -0.124 0.000 1.007 148 T CA -0.527 61.522 62.100 -0.085 0.000 1.009 148 T CB 1.693 70.530 68.868 -0.052 0.000 0.983 148 T HN 0.830 nan 8.240 nan 0.000 0.455 149 V N 1.819 121.666 119.914 -0.112 0.000 2.409 149 V HA 0.784 4.904 4.120 0.000 0.000 0.290 149 V C 0.044 176.052 176.094 -0.143 0.000 1.017 149 V CA -0.939 61.246 62.300 -0.192 0.000 0.841 149 V CB 0.922 32.628 31.823 -0.196 0.000 1.003 149 V HN 1.130 nan 8.190 nan 0.000 0.426 150 A N 4.508 127.219 122.820 -0.183 0.000 2.322 150 A HA 1.071 5.391 4.320 0.000 0.000 0.327 150 A C -1.548 175.980 177.584 -0.094 0.000 1.134 150 A CA -0.498 51.519 52.037 -0.033 0.000 0.831 150 A CB 1.429 20.438 19.000 0.014 0.000 1.288 150 A HN 0.861 nan 8.150 nan 0.000 0.472 151 W N -1.281 120.034 121.300 0.025 0.000 3.074 151 W HA 0.771 5.431 4.660 0.000 0.000 0.332 151 W C -0.752 175.796 176.519 0.049 0.000 1.253 151 W CA -1.398 55.977 57.345 0.050 0.000 1.180 151 W CB 0.946 30.457 29.460 0.084 0.000 1.445 151 W HN 0.735 nan 8.180 nan 0.000 0.573 152 K N 1.099 121.653 120.400 0.257 0.000 1.039 152 K HA 0.470 4.790 4.320 0.000 0.000 1.060 152 K C -1.423 175.234 176.600 0.095 0.000 0.529 152 K CA 0.674 57.068 56.287 0.178 0.000 0.768 152 K CB -1.027 31.585 32.500 0.186 0.000 3.535 152 K HN 1.544 nan 8.250 nan 0.000 0.101 153 A N 3.590 126.358 122.820 -0.085 0.000 1.943 153 A HA 0.342 4.662 4.320 0.000 0.000 0.293 153 A C -0.127 177.277 177.584 -0.300 0.000 1.143 153 A CA -0.399 51.398 52.037 -0.401 0.000 0.916 153 A CB 0.271 18.883 19.000 -0.647 0.000 1.297 153 A HN 0.373 nan 8.150 nan 0.000 0.372 154 D N 1.808 122.115 120.400 -0.154 0.000 2.214 154 D HA 0.081 4.721 4.640 0.000 0.000 0.217 154 D C 1.549 177.802 176.300 -0.079 0.000 0.973 154 D CA 1.889 55.799 54.000 -0.150 0.000 0.880 154 D CB 0.196 40.949 40.800 -0.079 0.000 1.031 154 D HN 0.699 nan 8.370 nan 0.000 0.468 155 G N 0.228 109.004 108.800 -0.040 0.000 4.464 155 G HA2 0.350 4.310 3.960 0.000 0.000 0.297 155 G HA3 0.350 4.310 3.960 0.000 0.000 0.297 155 G C -0.412 174.485 174.900 -0.004 0.000 1.342 155 G CA -0.082 45.008 45.100 -0.016 0.000 1.335 155 G HN 0.027 nan 8.290 nan 0.000 0.609 156 S N 0.812 116.508 115.700 -0.006 0.000 2.548 156 S HA 0.689 5.159 4.470 0.000 0.000 0.276 156 S C -2.734 171.885 174.600 0.032 0.000 1.129 156 S CA -1.088 57.118 58.200 0.010 0.000 0.931 156 S CB 2.608 65.811 63.200 0.006 0.000 1.068 156 S HN 0.150 nan 8.310 nan 0.000 0.480 157 P HA 0.270 nan 4.420 nan 0.000 0.272 157 P C -1.088 176.257 177.300 0.074 0.000 1.223 157 P CA -0.318 62.826 63.100 0.074 0.000 0.784 157 P CB 0.866 32.603 31.700 0.061 0.000 0.923 158 V N 2.470 122.443 119.914 0.099 0.000 2.686 158 V HA 0.242 4.362 4.120 0.000 0.000 0.306 158 V C 0.858 176.989 176.094 0.061 0.000 1.065 158 V CA -0.483 61.859 62.300 0.070 0.000 0.894 158 V CB 2.132 33.994 31.823 0.065 0.000 1.004 158 V HN 0.420 nan 8.190 nan 0.000 0.424 159 K N 4.604 125.028 120.400 0.040 0.000 2.102 159 K HA 0.523 4.843 4.320 0.000 0.000 0.206 159 K C 0.893 177.495 176.600 0.004 0.000 1.031 159 K CA 1.178 57.486 56.287 0.035 0.000 0.962 159 K CB -0.246 32.274 32.500 0.033 0.000 0.811 159 K HN 0.849 nan 8.250 nan 0.000 0.453 160 A N -0.095 122.722 122.820 -0.006 0.000 2.511 160 A HA 0.437 4.757 4.320 0.000 0.000 0.242 160 A C 0.867 178.412 177.584 -0.065 0.000 1.069 160 A CA 0.701 52.725 52.037 -0.022 0.000 0.763 160 A CB -0.741 18.252 19.000 -0.011 0.000 1.001 160 A HN 0.754 nan 8.150 nan 0.000 0.498 161 G N 0.771 109.531 108.800 -0.066 0.000 2.144 161 G HA2 -0.087 3.873 3.960 0.000 0.000 0.218 161 G HA3 -0.087 3.873 3.960 0.000 0.000 0.218 161 G C -0.022 174.801 174.900 -0.128 0.000 0.988 161 G CA -0.023 45.014 45.100 -0.104 0.000 0.659 161 G HN 1.413 nan 8.290 nan 0.000 0.522 162 V N 1.358 121.226 119.914 -0.075 0.000 2.427 162 V HA 0.704 4.824 4.120 0.000 0.000 0.286 162 V C -0.197 175.933 176.094 0.060 0.000 1.034 162 V CA -0.638 61.651 62.300 -0.019 0.000 0.893 162 V CB 1.695 33.549 31.823 0.051 0.000 0.982 162 V HN 0.317 nan 8.190 nan 0.000 0.452 163 E N 2.667 122.943 120.200 0.126 0.000 2.275 163 E HA 0.621 4.971 4.350 0.000 0.000 0.270 163 E C -1.130 175.603 176.600 0.222 0.000 0.882 163 E CA -0.557 55.924 56.400 0.135 0.000 0.758 163 E CB 2.553 32.303 29.700 0.084 0.000 1.195 163 E HN 0.620 nan 8.360 nan 0.000 0.419 164 T N 1.019 115.676 114.554 0.171 0.000 2.933 164 T HA 0.394 4.744 4.350 0.000 0.000 0.305 164 T C -0.385 174.396 174.700 0.135 0.000 1.092 164 T CA -0.803 61.403 62.100 0.176 0.000 1.008 164 T CB 1.762 70.719 68.868 0.148 0.000 1.102 164 T HN 0.521 nan 8.240 nan 0.000 0.469 165 T N 0.486 115.126 114.554 0.144 0.000 2.875 165 T HA 0.569 4.920 4.350 0.000 0.000 0.284 165 T C 0.027 174.792 174.700 0.109 0.000 0.995 165 T CA -1.031 61.145 62.100 0.126 0.000 1.060 165 T CB 0.393 69.351 68.868 0.149 0.000 0.967 165 T HN 0.426 nan 8.240 nan 0.000 0.476 166 K N 3.150 123.605 120.400 0.092 0.000 2.569 166 K HA 0.103 4.423 4.320 0.000 0.000 0.280 166 K C -2.375 174.302 176.600 0.128 0.000 0.984 166 K CA -0.577 55.764 56.287 0.089 0.000 1.064 166 K CB -0.261 32.287 32.500 0.081 0.000 0.866 166 K HN 0.470 nan 8.250 nan 0.000 0.492 167 P HA -0.009 nan 4.420 nan 0.000 0.271 167 P C -0.886 176.564 177.300 0.250 0.000 1.226 167 P CA -0.259 62.979 63.100 0.231 0.000 0.765 167 P CB 1.006 32.829 31.700 0.204 0.000 0.835 168 S N 2.843 118.700 115.700 0.261 0.000 2.462 168 S HA 0.389 4.859 4.470 0.000 0.000 0.294 168 S C -0.058 174.661 174.600 0.199 0.000 1.144 168 S CA -0.903 57.433 58.200 0.227 0.000 1.088 168 S CB 0.778 64.056 63.200 0.129 0.000 1.009 168 S HN 0.214 nan 8.310 nan 0.000 0.484 169 K N 1.887 122.349 120.400 0.102 0.000 2.382 169 K HA 0.167 4.487 4.320 0.000 0.000 0.275 169 K C 0.345 176.846 176.600 -0.165 0.000 1.009 169 K CA 0.062 56.143 56.287 -0.343 0.000 0.970 169 K CB 0.371 32.670 32.500 -0.335 0.000 0.934 169 K HN 0.857 nan 8.250 nan 0.000 0.479 170 Q N 0.823 120.497 119.800 -0.210 0.000 2.962 170 Q HA 0.318 4.658 4.340 0.000 0.000 0.282 170 Q C 0.889 176.834 176.000 -0.090 0.000 1.058 170 Q CA -0.755 54.986 55.803 -0.104 0.000 0.854 170 Q CB 0.480 29.177 28.738 -0.069 0.000 1.441 170 Q HN 0.447 nan 8.270 nan 0.000 0.497 171 S N 0.979 116.642 115.700 -0.060 0.000 2.434 171 S HA -0.272 4.198 4.470 0.000 0.000 0.240 171 S C 1.214 175.773 174.600 -0.069 0.000 1.052 171 S CA 2.385 60.550 58.200 -0.059 0.000 1.198 171 S CB -1.041 62.129 63.200 -0.049 0.000 1.124 171 S HN 0.887 nan 8.310 nan 0.000 0.426 172 N N 1.463 120.120 118.700 -0.071 0.000 2.535 172 N HA 0.036 4.776 4.740 0.000 0.000 0.203 172 N C 0.481 175.933 175.510 -0.098 0.000 1.301 172 N CA 0.965 53.972 53.050 -0.073 0.000 0.859 172 N CB -1.558 36.893 38.487 -0.059 0.000 1.055 172 N HN 0.785 nan 8.380 nan 0.000 0.457 173 N N -1.881 116.750 118.700 -0.115 0.000 2.951 173 N HA -0.251 4.489 4.740 0.000 0.000 0.218 173 N C -0.708 174.674 175.510 -0.213 0.000 0.858 173 N CA 1.277 54.239 53.050 -0.147 0.000 1.050 173 N CB -0.597 37.819 38.487 -0.118 0.000 1.012 173 N HN 0.336 nan 8.380 nan 0.000 0.611 174 K N -0.273 120.017 120.400 -0.183 0.000 2.140 174 K HA 0.386 4.706 4.320 0.000 0.000 0.237 174 K C -0.009 176.362 176.600 -0.382 0.000 1.045 174 K CA 0.130 56.324 56.287 -0.155 0.000 0.896 174 K CB 0.284 32.734 32.500 -0.083 0.000 1.122 174 K HN 0.117 nan 8.250 nan 0.000 0.503 175 Y N -0.604 119.442 120.300 -0.423 0.000 2.780 175 Y HA 0.676 5.226 4.550 0.000 0.000 0.340 175 Y C -0.553 174.981 175.900 -0.610 0.000 1.216 175 Y CA -0.647 57.084 58.100 -0.616 0.000 1.245 175 Y CB 1.565 39.431 38.460 -0.990 0.000 1.492 175 Y HN 0.520 nan 8.280 nan 0.000 0.660 176 A N -0.032 122.692 122.820 -0.159 0.000 2.540 176 A HA 0.659 4.979 4.320 0.000 0.000 0.315 176 A C -1.780 176.011 177.584 0.344 0.000 1.037 176 A CA -0.019 52.139 52.037 0.203 0.000 0.940 176 A CB -0.212 18.845 19.000 0.095 0.000 1.262 176 A HN 1.042 nan 8.150 nan 0.000 0.377 177 A N 1.182 124.257 122.820 0.426 0.000 2.479 177 A HA 1.042 5.362 4.320 0.000 0.000 0.296 177 A C -0.038 177.635 177.584 0.148 0.000 1.121 177 A CA -0.016 52.170 52.037 0.249 0.000 0.743 177 A CB 1.510 20.634 19.000 0.206 0.000 1.323 177 A HN 2.481 nan 8.150 nan 0.000 0.415 178 S N -0.366 115.407 115.700 0.122 0.000 2.546 178 S HA 0.778 5.248 4.470 0.000 0.000 0.274 178 S C -0.765 173.880 174.600 0.076 0.000 1.121 178 S CA -0.189 58.038 58.200 0.045 0.000 0.887 178 S CB 1.636 64.843 63.200 0.012 0.000 1.094 178 S HN 1.635 nan 8.310 nan 0.000 0.474 179 S N 1.208 116.906 115.700 -0.003 0.000 2.500 179 S HA 0.740 5.210 4.470 0.000 0.000 0.301 179 S C -2.037 172.691 174.600 0.213 0.000 1.092 179 S CA -0.511 57.815 58.200 0.211 0.000 1.030 179 S CB 0.467 63.838 63.200 0.285 0.000 1.031 179 S HN 0.619 nan 8.310 nan 0.000 0.483 180 Y N 3.500 123.941 120.300 0.235 0.000 2.331 180 Y HA 0.534 5.084 4.550 0.000 0.000 0.334 180 Y C -0.314 175.514 175.900 -0.120 0.000 0.960 180 Y CA -0.994 57.158 58.100 0.087 0.000 1.130 180 Y CB 1.408 39.880 38.460 0.020 0.000 1.164 180 Y HN 0.540 nan 8.280 nan 0.000 0.458 181 L N 3.099 124.133 121.223 -0.314 0.000 2.276 181 L HA 0.586 4.926 4.340 0.000 0.000 0.286 181 L C -0.269 176.382 176.870 -0.366 0.000 1.061 181 L CA 0.010 54.487 54.840 -0.606 0.000 0.807 181 L CB 0.937 42.191 42.059 -1.341 0.000 1.177 181 L HN 0.517 nan 8.230 nan 0.000 0.429 182 S N 6.145 121.690 115.700 -0.259 0.000 2.480 182 S HA 0.741 5.211 4.470 0.000 0.000 0.286 182 S C -0.453 174.032 174.600 -0.191 0.000 1.180 182 S CA -0.500 57.587 58.200 -0.189 0.000 1.075 182 S CB 0.712 63.840 63.200 -0.120 0.000 0.996 182 S HN 0.559 nan 8.310 nan 0.000 0.487 183 L N 2.237 123.354 121.223 -0.176 0.000 2.371 183 L HA 0.543 4.883 4.340 0.000 0.000 0.262 183 L C 0.566 177.404 176.870 -0.054 0.000 1.006 183 L CA -1.060 53.710 54.840 -0.118 0.000 0.818 183 L CB 2.268 44.235 42.059 -0.153 0.000 1.354 183 L HN 0.628 nan 8.230 nan 0.000 0.415 184 T N -2.263 112.293 114.554 0.003 0.000 2.860 184 T HA 0.164 4.514 4.350 0.000 0.000 0.299 184 T C -2.022 172.726 174.700 0.079 0.000 1.045 184 T CA -1.291 60.827 62.100 0.030 0.000 1.071 184 T CB 0.924 69.818 68.868 0.045 0.000 0.985 184 T HN 0.354 nan 8.240 nan 0.000 0.537 185 P HA -0.115 nan 4.420 nan 0.000 0.216 185 P C 1.586 179.006 177.300 0.201 0.000 1.150 185 P CA 0.918 64.114 63.100 0.159 0.000 0.837 185 P CB 0.045 31.813 31.700 0.113 0.000 0.786 186 E N 0.656 120.932 120.200 0.127 0.000 2.118 186 E HA -0.231 4.119 4.350 0.000 0.000 0.195 186 E C 1.898 178.565 176.600 0.112 0.000 0.992 186 E CA 1.275 57.732 56.400 0.095 0.000 0.804 186 E CB -0.960 28.773 29.700 0.056 0.000 0.741 186 E HN 0.594 nan 8.360 nan 0.000 0.458 187 Q N -0.250 119.656 119.800 0.176 0.000 2.398 187 Q HA -0.019 4.321 4.340 0.000 0.000 0.204 187 Q C 1.974 178.260 176.000 0.477 0.000 0.932 187 Q CA 0.174 56.131 55.803 0.256 0.000 0.916 187 Q CB -0.569 28.338 28.738 0.281 0.000 1.024 187 Q HN 0.435 nan 8.270 nan 0.000 0.504 188 W N 2.054 123.477 121.300 0.206 0.000 2.595 188 W HA -0.010 4.650 4.660 0.000 0.000 0.257 188 W C 0.445 177.093 176.519 0.216 0.000 1.267 188 W CA 0.834 58.328 57.345 0.249 0.000 1.300 188 W CB 0.436 29.954 29.460 0.096 0.000 1.120 188 W HN 0.066 nan 8.180 nan 0.000 0.618 189 K N 0.274 120.689 120.400 0.024 0.000 2.244 189 K HA -0.045 4.275 4.320 0.000 0.000 0.200 189 K C 2.235 178.763 176.600 -0.120 0.000 1.052 189 K CA 1.588 57.793 56.287 -0.138 0.000 0.980 189 K CB -0.552 31.919 32.500 -0.049 0.000 0.838 189 K HN -0.008 nan 8.250 nan 0.000 0.481 190 S N -0.127 115.519 115.700 -0.090 0.000 2.595 190 S HA -0.027 4.443 4.470 0.000 0.000 0.235 190 S C 0.085 174.461 174.600 -0.373 0.000 0.974 190 S CA 0.297 58.369 58.200 -0.213 0.000 0.942 190 S CB -0.640 62.416 63.200 -0.240 0.000 0.766 190 S HN 0.244 nan 8.310 nan 0.000 0.536 191 H N -0.465 118.549 119.070 -0.094 0.000 2.622 191 H HA 0.496 5.052 4.556 0.000 0.000 0.363 191 H C 0.919 176.107 175.328 -0.233 0.000 1.151 191 H CA -1.058 54.882 56.048 -0.180 0.000 1.184 191 H CB 1.210 30.785 29.762 -0.311 0.000 1.643 191 H HN -0.145 nan 8.280 nan 0.000 0.531 192 R N 0.765 121.221 120.500 -0.073 0.000 2.092 192 R HA -0.020 4.320 4.340 0.000 0.000 0.231 192 R C -0.173 176.036 176.300 -0.151 0.000 1.119 192 R CA 1.275 57.306 56.100 -0.115 0.000 0.970 192 R CB 0.149 30.402 30.300 -0.078 0.000 0.864 192 R HN 0.663 nan 8.270 nan 0.000 0.440 193 S N -1.994 113.586 115.700 -0.200 0.000 2.580 193 S HA 0.310 4.780 4.470 0.000 0.000 0.281 193 S C -1.450 172.990 174.600 -0.267 0.000 1.129 193 S CA -1.058 57.058 58.200 -0.140 0.000 0.862 193 S CB 0.705 63.873 63.200 -0.053 0.000 1.090 193 S HN 0.099 nan 8.310 nan 0.000 0.451 194 Y N 1.014 121.410 120.300 0.161 0.000 2.420 194 Y HA 0.735 5.285 4.550 0.000 0.000 0.334 194 Y C 0.402 176.431 175.900 0.215 0.000 1.094 194 Y CA -0.427 57.798 58.100 0.208 0.000 1.126 194 Y CB 2.572 41.219 38.460 0.312 0.000 1.217 194 Y HN 0.838 nan 8.280 nan 0.000 0.462 195 S N 1.188 117.120 115.700 0.386 0.000 2.672 195 S HA 0.285 4.755 4.470 0.000 0.000 0.291 195 S C -1.270 173.424 174.600 0.157 0.000 1.145 195 S CA -0.721 57.611 58.200 0.220 0.000 1.013 195 S CB 1.150 64.409 63.200 0.098 0.000 1.017 195 S HN 0.765 nan 8.310 nan 0.000 0.487 196 c N 4.372 122.908 118.600 -0.106 0.000 2.415 196 c HA 0.485 5.055 4.570 0.000 0.000 0.369 196 c C -0.357 173.491 174.090 -0.403 0.000 1.279 196 c CA -0.100 55.840 56.329 -0.648 0.000 1.886 196 c CB -0.624 41.412 42.510 -0.789 0.000 2.468 196 c HN 0.818 nan 8.230 nan 0.000 0.553 197 Q N 4.762 124.307 119.800 -0.425 0.000 2.310 197 Q HA 0.511 4.851 4.340 0.000 0.000 0.270 197 Q C -1.275 174.575 176.000 -0.251 0.000 1.025 197 Q CA -0.523 55.134 55.803 -0.243 0.000 0.772 197 Q CB 2.269 30.919 28.738 -0.147 0.000 1.253 197 Q HN 0.575 nan 8.270 nan 0.000 0.450 198 V N 2.532 122.324 119.914 -0.204 0.000 2.350 198 V HA 0.319 4.439 4.120 0.000 0.000 0.285 198 V C -0.250 175.762 176.094 -0.137 0.000 1.014 198 V CA -0.450 61.727 62.300 -0.205 0.000 0.831 198 V CB 1.710 33.390 31.823 -0.239 0.000 1.000 198 V HN 0.728 nan 8.190 nan 0.000 0.433 199 T N 5.110 119.594 114.554 -0.117 0.000 2.749 199 T HA 0.469 4.819 4.350 0.000 0.000 0.287 199 T C -0.550 174.138 174.700 -0.021 0.000 0.970 199 T CA -0.191 61.871 62.100 -0.064 0.000 0.980 199 T CB 0.243 69.075 68.868 -0.061 0.000 0.924 199 T HN 0.759 nan 8.240 nan 0.000 0.456 200 H N 2.295 121.298 119.070 -0.113 0.000 2.894 200 H HA 0.140 4.696 4.556 0.000 0.000 0.367 200 H C -0.618 174.685 175.328 -0.042 0.000 1.144 200 H CA -0.632 55.359 56.048 -0.096 0.000 1.180 200 H CB 1.333 31.024 29.762 -0.117 0.000 1.758 200 H HN 0.456 nan 8.280 nan 0.000 0.541 201 E N 3.063 122.904 120.200 -0.598 0.000 1.666 201 E HA -0.246 4.104 4.350 0.000 0.000 0.166 201 E C 1.249 177.742 176.600 -0.178 0.000 1.213 201 E CA 1.432 57.605 56.400 -0.378 0.000 0.524 201 E CB -1.564 27.876 29.700 -0.433 0.000 1.037 201 E HN 1.021 nan 8.360 nan 0.000 0.270 202 G N 1.439 110.171 108.800 -0.114 0.000 2.562 202 G HA2 -0.432 3.528 3.960 0.000 0.000 0.241 202 G HA3 -0.432 3.528 3.960 0.000 0.000 0.241 202 G C 0.438 175.312 174.900 -0.044 0.000 1.120 202 G CA 0.597 45.658 45.100 -0.066 0.000 0.673 202 G HN 0.508 nan 8.290 nan 0.000 0.519 203 N N 0.965 119.643 118.700 -0.037 0.000 2.444 203 N HA 0.553 5.293 4.740 0.000 0.000 0.271 203 N C -0.059 175.444 175.510 -0.012 0.000 1.069 203 N CA 0.306 53.346 53.050 -0.016 0.000 0.965 203 N CB 0.868 39.354 38.487 -0.002 0.000 1.092 203 N HN 0.190 nan 8.380 nan 0.000 0.476 204 T N 1.702 116.243 114.554 -0.022 0.000 2.922 204 T HA 0.510 4.860 4.350 0.000 0.000 0.285 204 T C -0.620 174.059 174.700 -0.035 0.000 1.005 204 T CA -0.504 61.575 62.100 -0.035 0.000 1.061 204 T CB 0.724 69.565 68.868 -0.045 0.000 1.007 204 T HN 0.261 nan 8.240 nan 0.000 0.502 205 V N 1.280 121.162 119.914 -0.054 0.000 2.789 205 V HA 0.733 4.853 4.120 0.000 0.000 0.311 205 V C -0.588 175.457 176.094 -0.081 0.000 1.073 205 V CA -1.247 61.020 62.300 -0.055 0.000 0.921 205 V CB 1.815 33.613 31.823 -0.042 0.000 1.009 205 V HN 0.922 nan 8.190 nan 0.000 0.426 206 E N 2.843 123.002 120.200 -0.067 0.000 2.179 206 E HA 0.661 5.012 4.350 0.000 0.000 0.275 206 E C -1.119 175.440 176.600 -0.069 0.000 0.945 206 E CA -0.841 55.516 56.400 -0.071 0.000 0.792 206 E CB 1.819 31.491 29.700 -0.046 0.000 1.125 206 E HN 0.622 nan 8.360 nan 0.000 0.397 207 K N 2.606 122.957 120.400 -0.081 0.000 2.422 207 K HA 0.449 4.769 4.320 0.000 0.000 0.251 207 K C -1.104 175.490 176.600 -0.011 0.000 0.933 207 K CA -0.713 55.539 56.287 -0.058 0.000 0.798 207 K CB 2.107 34.554 32.500 -0.088 0.000 1.238 207 K HN 0.858 nan 8.250 nan 0.000 0.428 208 T N -2.057 112.510 114.554 0.021 0.000 2.883 208 T HA 0.799 5.149 4.350 0.000 0.000 0.296 208 T C -0.202 174.562 174.700 0.108 0.000 1.117 208 T CA -0.900 61.248 62.100 0.081 0.000 1.006 208 T CB 1.603 70.507 68.868 0.060 0.000 1.191 208 T HN 0.354 nan 8.240 nan 0.000 0.508 209 V N -2.670 117.357 119.914 0.188 0.000 3.120 209 V HA 1.002 5.123 4.120 0.000 0.000 0.303 209 V C -0.841 175.406 176.094 0.255 0.000 1.238 209 V CA -1.291 61.150 62.300 0.236 0.000 1.008 209 V CB 1.176 33.204 31.823 0.343 0.000 1.064 209 V HN 1.580 nan 8.190 nan 0.000 0.434 210 A N 3.342 126.272 122.820 0.183 0.000 2.413 210 A HA 1.077 5.397 4.320 0.000 0.000 0.307 210 A C -2.538 174.976 177.584 -0.117 0.000 1.087 210 A CA -1.554 50.484 52.037 0.003 0.000 0.750 210 A CB 1.505 20.488 19.000 -0.029 0.000 1.296 210 A HN 0.913 nan 8.150 nan 0.000 0.423 211 P HA 0.000 nan 4.420 nan 0.000 0.216 211 P CA 0.000 62.719 63.100 -0.634 0.000 0.800 211 P CB 0.000 30.880 31.700 -1.367 0.000 0.726