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 3bu2_1_C DATA FIRST_RESID 2 DATA SEQUENCE NLFYNKEAVG DVAFLQINPT EGEYNYVTQG DVVEIQNDGE VVGYNIFNAS DATA SEQUENCE NKATLTXXXH IKLTETLVQA FQKAIEAAGF TYKLDADFTP KFVVGYVETK DATA SEQUENCE DKHPDADKLS VLSVDVATEK LQIVCGAPNV EAGQKVVVAK VGAVXPSGXV DATA SEQUENCE IKDAELRGVA SSGXICSXKE LGLPNAPQEK GIXVLSDDYT VGQSFFE 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.580 175.510 0.116 0.000 1.280 2 N CA 0.000 53.104 53.050 0.090 0.000 0.885 2 N CB 0.000 38.547 38.487 0.101 0.000 1.341 3 L N 0.180 121.494 121.223 0.151 0.000 2.472 3 L HA 0.799 5.139 4.340 -0.001 0.000 0.260 3 L C -2.022 175.023 176.870 0.291 0.000 0.963 3 L CA -0.570 54.383 54.840 0.187 0.000 0.829 3 L CB 2.042 44.164 42.059 0.106 0.000 1.348 3 L HN 0.617 nan 8.230 nan 0.000 0.408 4 F N 4.681 124.766 119.950 0.224 0.000 2.591 4 F HA 0.706 5.232 4.527 -0.001 0.000 0.309 4 F C -2.110 173.937 175.800 0.411 0.000 1.098 4 F CA -0.425 57.738 58.000 0.273 0.000 0.937 4 F CB 1.815 40.963 39.000 0.247 0.000 1.250 4 F HN 0.560 nan 8.300 nan 0.000 0.447 5 Y N 5.943 125.841 120.300 -0.669 0.000 2.333 5 Y HA 0.356 4.905 4.550 -0.001 0.000 0.319 5 Y C -1.822 173.773 175.900 -0.508 0.000 1.200 5 Y CA -0.981 56.907 58.100 -0.353 0.000 1.084 5 Y CB 1.131 39.499 38.460 -0.153 0.000 1.268 5 Y HN 0.660 nan 8.280 nan 0.000 0.422 6 N N 6.276 124.558 118.700 -0.696 0.000 2.710 6 N HA 0.143 4.882 4.740 -0.001 0.000 0.244 6 N C 0.424 175.644 175.510 -0.484 0.000 1.321 6 N CA -0.188 52.562 53.050 -0.499 0.000 0.758 6 N CB 1.188 39.542 38.487 -0.223 0.000 1.284 6 N HN 0.954 nan 8.380 nan 0.000 0.530 7 K N 1.418 121.345 120.400 -0.788 0.000 2.044 7 K HA -0.171 4.149 4.320 -0.001 0.000 0.210 7 K C 1.250 177.722 176.600 -0.214 0.000 1.049 7 K CA 1.775 57.753 56.287 -0.515 0.000 0.927 7 K CB 0.312 32.593 32.500 -0.365 0.000 0.713 7 K HN 0.472 nan 8.250 nan 0.000 0.443 8 E N -0.021 120.081 120.200 -0.163 0.000 2.152 8 E HA -0.125 4.225 4.350 -0.001 0.000 0.192 8 E C 1.826 178.392 176.600 -0.056 0.000 0.983 8 E CA 1.157 57.507 56.400 -0.084 0.000 0.818 8 E CB -0.191 29.472 29.700 -0.063 0.000 0.758 8 E HN 0.413 nan 8.360 nan 0.000 0.467 9 A N 1.311 124.099 122.820 -0.054 0.000 1.887 9 A HA 0.118 4.437 4.320 -0.001 0.000 0.212 9 A C 2.436 180.038 177.584 0.030 0.000 1.198 9 A CA 0.961 52.994 52.037 -0.006 0.000 0.628 9 A CB -0.163 18.848 19.000 0.019 0.000 0.847 9 A HN 0.120 nan 8.150 nan 0.000 0.449 10 V N -1.584 118.368 119.914 0.063 0.000 2.690 10 V HA 0.491 4.611 4.120 -0.001 0.000 0.240 10 V C 1.204 177.358 176.094 0.099 0.000 1.078 10 V CA 1.054 63.436 62.300 0.137 0.000 1.102 10 V CB -0.211 31.815 31.823 0.340 0.000 0.800 10 V HN 0.978 nan 8.190 nan 0.000 0.479 11 G N -0.290 108.519 108.800 0.015 0.000 2.356 11 G HA2 0.101 4.061 3.960 -0.001 0.000 0.300 11 G HA3 0.101 4.061 3.960 -0.001 0.000 0.300 11 G C -1.658 173.189 174.900 -0.089 0.000 1.331 11 G CA -0.141 44.948 45.100 -0.018 0.000 0.905 11 G HN -0.007 nan 8.290 nan 0.000 0.587 12 D N 0.008 120.392 120.400 -0.026 0.000 3.085 12 D HA 0.428 5.068 4.640 -0.001 0.000 0.243 12 D C 0.149 176.511 176.300 0.103 0.000 1.232 12 D CA 0.182 54.226 54.000 0.073 0.000 0.913 12 D CB 0.083 40.924 40.800 0.069 0.000 1.108 12 D HN 0.370 nan 8.370 nan 0.000 0.468 13 V N 0.945 120.883 119.914 0.041 0.000 2.483 13 V HA 0.677 4.797 4.120 -0.001 0.000 0.297 13 V C 0.175 176.118 176.094 -0.251 0.000 1.027 13 V CA -1.298 60.896 62.300 -0.177 0.000 0.855 13 V CB 1.541 33.132 31.823 -0.386 0.000 0.995 13 V HN 0.292 nan 8.190 nan 0.000 0.424 14 A N 5.050 127.749 122.820 -0.202 0.000 2.274 14 A HA 0.847 5.166 4.320 -0.001 0.000 0.309 14 A C -0.862 176.560 177.584 -0.270 0.000 1.226 14 A CA -0.212 51.767 52.037 -0.098 0.000 0.853 14 A CB 0.106 19.040 19.000 -0.110 0.000 1.146 14 A HN 0.636 nan 8.150 nan 0.000 0.518 15 F N 2.660 122.741 119.950 0.217 0.000 2.385 15 F HA 0.457 4.984 4.527 -0.001 0.000 0.360 15 F C 0.076 175.952 175.800 0.126 0.000 1.122 15 F CA -0.367 57.728 58.000 0.158 0.000 1.090 15 F CB 1.270 40.373 39.000 0.172 0.000 1.150 15 F HN 0.322 nan 8.300 nan 0.000 0.472 16 L N 3.831 125.182 121.223 0.214 0.000 2.295 16 L HA 0.492 4.832 4.340 -0.001 0.000 0.285 16 L C -0.390 176.560 176.870 0.134 0.000 1.035 16 L CA -0.668 54.258 54.840 0.143 0.000 0.806 16 L CB 1.660 43.765 42.059 0.077 0.000 1.214 16 L HN 0.588 nan 8.230 nan 0.000 0.426 17 Q N 3.277 123.145 119.800 0.113 0.000 2.322 17 Q HA 0.599 4.939 4.340 -0.001 0.000 0.265 17 Q C -1.118 174.917 176.000 0.058 0.000 0.985 17 Q CA -0.462 55.389 55.803 0.080 0.000 0.849 17 Q CB 2.625 31.405 28.738 0.070 0.000 1.274 17 Q HN 0.538 nan 8.270 nan 0.000 0.449 18 I N 3.385 123.982 120.570 0.044 0.000 2.404 18 I HA 0.224 4.393 4.170 -0.001 0.000 0.293 18 I C -0.196 175.935 176.117 0.024 0.000 0.992 18 I CA -1.069 60.250 61.300 0.032 0.000 1.149 18 I CB 1.441 39.456 38.000 0.026 0.000 1.315 18 I HN 0.590 nan 8.210 nan 0.000 0.446 19 N N 7.879 126.591 118.700 0.020 0.000 2.508 19 N HA 0.155 4.894 4.740 -0.001 0.000 0.253 19 N C -2.396 173.118 175.510 0.007 0.000 1.145 19 N CA -1.318 51.741 53.050 0.015 0.000 0.973 19 N CB -0.041 38.455 38.487 0.015 0.000 1.305 19 N HN 0.354 nan 8.380 nan 0.000 0.506 20 P HA -0.061 nan 4.420 nan 0.000 0.256 20 P C 0.163 177.458 177.300 -0.009 0.000 1.189 20 P CA 0.094 63.194 63.100 0.001 0.000 0.808 20 P CB 0.036 31.738 31.700 0.004 0.000 0.793 21 T N 3.347 117.891 114.554 -0.016 0.000 2.476 21 T HA -0.086 4.264 4.350 -0.001 0.000 0.236 21 T C 0.173 174.846 174.700 -0.044 0.000 1.100 21 T CA 0.114 62.195 62.100 -0.032 0.000 1.485 21 T CB -0.812 68.039 68.868 -0.029 0.000 1.093 21 T HN 0.382 nan 8.240 nan 0.000 0.495 22 E N 3.611 123.772 120.200 -0.065 0.000 2.313 22 E HA 0.487 4.837 4.350 -0.001 0.000 0.276 22 E C 1.327 177.846 176.600 -0.135 0.000 1.031 22 E CA -0.423 55.926 56.400 -0.084 0.000 0.857 22 E CB 0.786 30.431 29.700 -0.092 0.000 1.040 22 E HN 0.640 nan 8.360 nan 0.000 0.408 23 G N 2.712 111.451 108.800 -0.101 0.000 2.961 23 G HA2 -0.063 3.897 3.960 -0.001 0.000 0.150 23 G HA3 -0.063 3.897 3.960 -0.001 0.000 0.150 23 G C -0.095 174.710 174.900 -0.159 0.000 1.864 23 G CA -0.147 44.892 45.100 -0.102 0.000 0.992 23 G HN 0.694 nan 8.290 nan 0.000 0.458 24 E N -1.344 118.800 120.200 -0.093 0.000 2.283 24 E HA 0.453 4.803 4.350 -0.001 0.000 0.267 24 E C -1.349 175.253 176.600 0.003 0.000 1.045 24 E CA -0.772 55.581 56.400 -0.079 0.000 0.884 24 E CB 1.300 30.989 29.700 -0.017 0.000 1.106 24 E HN 0.486 nan 8.360 nan 0.000 0.408 25 Y N 0.620 120.851 120.300 -0.115 0.000 2.387 25 Y HA 0.308 4.857 4.550 -0.001 0.000 0.336 25 Y C -0.428 175.229 175.900 -0.404 0.000 1.067 25 Y CA -1.248 56.681 58.100 -0.285 0.000 1.114 25 Y CB 2.100 40.375 38.460 -0.309 0.000 1.208 25 Y HN 0.581 nan 8.280 nan 0.000 0.458 26 N N 1.573 120.040 118.700 -0.388 0.000 2.319 26 N HA 0.370 5.110 4.740 -0.001 0.000 0.305 26 N C -2.012 173.125 175.510 -0.623 0.000 1.103 26 N CA -0.777 52.069 53.050 -0.339 0.000 0.815 26 N CB 1.390 39.785 38.487 -0.154 0.000 1.288 26 N HN 0.355 nan 8.380 nan 0.000 0.493 27 Y N 0.007 120.302 120.300 -0.008 0.000 2.338 27 Y HA 0.426 4.976 4.550 -0.001 0.000 0.328 27 Y C -0.616 175.298 175.900 0.022 0.000 0.965 27 Y CA -1.042 57.047 58.100 -0.018 0.000 1.208 27 Y CB 1.167 39.632 38.460 0.008 0.000 1.132 27 Y HN 0.169 nan 8.280 nan 0.000 0.469 28 V N 3.043 123.041 119.914 0.140 0.000 2.333 28 V HA 0.361 4.481 4.120 -0.001 0.000 0.274 28 V C 0.141 176.423 176.094 0.312 0.000 1.028 28 V CA -0.565 61.861 62.300 0.210 0.000 0.851 28 V CB 1.317 33.295 31.823 0.258 0.000 1.000 28 V HN 0.808 nan 8.190 nan 0.000 0.456 29 T N 4.995 119.710 114.554 0.268 0.000 2.824 29 T HA 0.608 4.958 4.350 -0.001 0.000 0.280 29 T C -0.672 174.182 174.700 0.257 0.000 0.995 29 T CA -0.339 61.924 62.100 0.273 0.000 1.009 29 T CB 1.023 69.978 68.868 0.146 0.000 0.955 29 T HN 0.791 nan 8.240 nan 0.000 0.452 30 Q N 3.112 123.102 119.800 0.318 0.000 2.334 30 Q HA 0.493 4.833 4.340 -0.001 0.000 0.249 30 Q C 0.498 176.615 176.000 0.194 0.000 0.909 30 Q CA -0.388 55.520 55.803 0.174 0.000 0.823 30 Q CB 1.635 30.364 28.738 -0.016 0.000 1.353 30 Q HN 1.206 nan 8.270 nan 0.000 0.433 31 G N 2.778 111.642 108.800 0.107 0.000 2.561 31 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.289 31 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.289 31 G C 0.176 175.153 174.900 0.127 0.000 1.169 31 G CA 0.558 45.718 45.100 0.100 0.000 0.980 31 G HN 0.650 nan 8.290 nan 0.000 0.550 32 D N 0.371 120.877 120.400 0.177 0.000 2.339 32 D HA 0.291 4.930 4.640 -0.001 0.000 0.217 32 D C 1.070 177.612 176.300 0.403 0.000 1.050 32 D CA 1.018 55.171 54.000 0.256 0.000 0.856 32 D CB 0.637 41.572 40.800 0.226 0.000 0.922 32 D HN 0.826 nan 8.370 nan 0.000 0.518 33 V N -0.500 119.622 119.914 0.348 0.000 2.459 33 V HA 0.560 4.679 4.120 -0.001 0.000 0.295 33 V C -0.550 175.761 176.094 0.361 0.000 1.029 33 V CA -0.621 61.878 62.300 0.332 0.000 0.874 33 V CB 2.255 34.213 31.823 0.224 0.000 0.985 33 V HN -0.262 nan 8.190 nan 0.000 0.438 34 V N 5.618 125.715 119.914 0.306 0.000 2.384 34 V HA 0.461 4.581 4.120 -0.001 0.000 0.287 34 V C 0.127 176.220 176.094 -0.002 0.000 1.020 34 V CA -0.399 62.040 62.300 0.232 0.000 0.850 34 V CB 1.422 33.445 31.823 0.334 0.000 0.987 34 V HN 1.060 nan 8.190 nan 0.000 0.436 35 E N 4.863 124.907 120.200 -0.260 0.000 2.167 35 E HA 0.445 4.795 4.350 -0.001 0.000 0.284 35 E C -0.840 175.486 176.600 -0.457 0.000 1.016 35 E CA -0.413 55.589 56.400 -0.662 0.000 0.817 35 E CB 1.306 30.491 29.700 -0.858 0.000 1.080 35 E HN 0.735 nan 8.360 nan 0.000 0.397 36 I N 4.182 124.388 120.570 -0.607 0.000 2.377 36 I HA 0.268 4.437 4.170 -0.001 0.000 0.293 36 I C -1.087 174.623 176.117 -0.679 0.000 0.987 36 I CA -0.373 60.573 61.300 -0.591 0.000 1.185 36 I CB 0.855 38.552 38.000 -0.504 0.000 1.341 36 I HN 0.591 nan 8.210 nan 0.000 0.455 37 Q N 4.985 124.427 119.800 -0.597 0.000 2.421 37 Q HA 0.451 4.790 4.340 -0.001 0.000 0.280 37 Q C -1.579 174.226 176.000 -0.326 0.000 1.085 37 Q CA -1.057 54.475 55.803 -0.452 0.000 0.807 37 Q CB 2.083 30.631 28.738 -0.316 0.000 1.405 37 Q HN 0.646 nan 8.270 nan 0.000 0.419 38 N N 1.288 119.874 118.700 -0.190 0.000 2.479 38 N HA 0.277 5.016 4.740 -0.001 0.000 0.261 38 N C -1.151 174.349 175.510 -0.017 0.000 0.979 38 N CA 0.273 53.337 53.050 0.023 0.000 0.930 38 N CB 0.818 39.430 38.487 0.209 0.000 1.172 38 N HN 0.745 nan 8.380 nan 0.000 0.499 39 D N 1.865 122.257 120.400 -0.014 0.000 4.510 39 D HA -0.172 4.468 4.640 -0.001 0.000 0.134 39 D C 0.916 177.196 176.300 -0.034 0.000 0.756 39 D CA 1.889 55.879 54.000 -0.018 0.000 1.077 39 D CB -1.184 39.609 40.800 -0.011 0.000 0.597 39 D HN 0.571 nan 8.370 nan 0.000 0.579 40 G N 0.048 108.830 108.800 -0.031 0.000 2.848 40 G HA2 0.142 4.102 3.960 -0.001 0.000 0.213 40 G HA3 0.142 4.102 3.960 -0.001 0.000 0.213 40 G C 0.166 175.039 174.900 -0.045 0.000 1.101 40 G CA 0.011 45.094 45.100 -0.029 0.000 0.778 40 G HN 0.155 nan 8.290 nan 0.000 0.536 41 E N 1.055 121.220 120.200 -0.058 0.000 2.331 41 E HA 0.286 4.635 4.350 -0.001 0.000 0.272 41 E C 0.253 176.739 176.600 -0.191 0.000 1.036 41 E CA -0.418 55.933 56.400 -0.082 0.000 0.864 41 E CB 2.436 32.104 29.700 -0.053 0.000 1.035 41 E HN 0.125 nan 8.360 nan 0.000 0.408 42 V N 0.784 120.521 119.914 -0.294 0.000 2.530 42 V HA 0.196 4.315 4.120 -0.001 0.000 0.282 42 V C 0.719 176.530 176.094 -0.471 0.000 1.048 42 V CA -0.352 61.635 62.300 -0.522 0.000 0.997 42 V CB 1.008 32.287 31.823 -0.907 0.000 0.987 42 V HN 0.478 nan 8.190 nan 0.000 0.477 43 V N 1.818 121.430 119.914 -0.503 0.000 3.380 43 V HA 0.884 5.003 4.120 -0.001 0.000 0.307 43 V C 0.711 176.553 176.094 -0.420 0.000 1.434 43 V CA 0.541 62.602 62.300 -0.399 0.000 1.075 43 V CB -0.583 31.004 31.823 -0.393 0.000 0.954 43 V HN 1.760 nan 8.190 nan 0.000 0.444 44 G N -0.824 107.641 108.800 -0.558 0.000 2.320 44 G HA2 0.487 4.447 3.960 -0.001 0.000 0.297 44 G HA3 0.487 4.447 3.960 -0.001 0.000 0.297 44 G C -2.238 172.253 174.900 -0.682 0.000 1.344 44 G CA -0.593 44.236 45.100 -0.452 0.000 0.851 44 G HN 0.126 nan 8.290 nan 0.000 0.567 45 Y N -0.465 119.675 120.300 -0.266 0.000 2.544 45 Y HA 0.553 5.102 4.550 -0.001 0.000 0.342 45 Y C -0.037 175.706 175.900 -0.262 0.000 1.062 45 Y CA -0.818 57.121 58.100 -0.268 0.000 1.023 45 Y CB 2.627 40.913 38.460 -0.289 0.000 1.308 45 Y HN 0.538 nan 8.280 nan 0.000 0.457 46 N N 2.932 121.593 118.700 -0.064 0.000 2.573 46 N HA 0.444 5.184 4.740 -0.001 0.000 0.262 46 N C -1.596 173.689 175.510 -0.375 0.000 1.029 46 N CA -0.532 52.340 53.050 -0.296 0.000 0.882 46 N CB 1.499 39.823 38.487 -0.271 0.000 1.204 46 N HN 0.482 nan 8.380 nan 0.000 0.519 47 I N 0.821 121.159 120.570 -0.388 0.000 2.321 47 I HA 0.529 4.699 4.170 -0.001 0.000 0.291 47 I C -1.119 174.811 176.117 -0.312 0.000 0.998 47 I CA -0.334 60.850 61.300 -0.194 0.000 1.227 47 I CB 0.015 37.963 38.000 -0.086 0.000 1.368 47 I HN 0.133 nan 8.210 nan 0.000 0.466 48 F N 5.122 125.096 119.950 0.040 0.000 2.371 48 F HA 0.451 4.978 4.527 -0.001 0.000 0.329 48 F C 1.235 177.066 175.800 0.052 0.000 1.107 48 F CA -0.352 57.671 58.000 0.039 0.000 1.137 48 F CB 0.292 39.310 39.000 0.031 0.000 1.214 48 F HN 0.609 nan 8.300 nan 0.000 0.536 49 N N 0.171 118.995 118.700 0.206 0.000 2.735 49 N HA -0.225 4.514 4.740 -0.001 0.000 0.248 49 N C 0.944 176.521 175.510 0.112 0.000 1.083 49 N CA 0.667 53.800 53.050 0.137 0.000 0.703 49 N CB -1.098 37.468 38.487 0.132 0.000 1.005 49 N HN 0.778 nan 8.380 nan 0.000 0.550 50 A N 0.262 123.143 122.820 0.100 0.000 1.986 50 A HA -0.219 4.101 4.320 -0.001 0.000 0.220 50 A C 2.229 179.879 177.584 0.111 0.000 1.171 50 A CA 2.263 54.379 52.037 0.133 0.000 0.640 50 A CB -0.567 18.519 19.000 0.144 0.000 0.811 50 A HN 0.718 nan 8.150 nan 0.000 0.451 51 S N 1.473 117.219 115.700 0.077 0.000 2.400 51 S HA -0.204 4.266 4.470 -0.001 0.000 0.232 51 S C 1.423 176.046 174.600 0.039 0.000 1.025 51 S CA 1.276 59.506 58.200 0.051 0.000 0.993 51 S CB -0.642 62.582 63.200 0.041 0.000 0.808 51 S HN 0.817 nan 8.310 nan 0.000 0.478 52 N N 0.930 119.659 118.700 0.049 0.000 2.276 52 N HA 0.141 4.881 4.740 -0.001 0.000 0.212 52 N C 0.599 176.132 175.510 0.038 0.000 1.127 52 N CA -0.154 52.919 53.050 0.038 0.000 0.834 52 N CB 0.075 38.587 38.487 0.042 0.000 1.014 52 N HN 0.528 nan 8.380 nan 0.000 0.491 53 K N -0.928 119.498 120.400 0.044 0.000 2.502 53 K HA 0.391 4.711 4.320 -0.001 0.000 0.211 53 K C -0.214 176.374 176.600 -0.021 0.000 1.259 53 K CA 0.036 56.347 56.287 0.039 0.000 0.983 53 K CB 1.507 34.064 32.500 0.096 0.000 1.054 53 K HN 0.219 nan 8.250 nan 0.000 0.572 54 A N 0.543 123.340 122.820 -0.038 0.000 2.612 54 A HA 0.439 4.758 4.320 -0.001 0.000 0.293 54 A C -1.096 176.440 177.584 -0.081 0.000 1.075 54 A CA -0.587 51.368 52.037 -0.136 0.000 0.680 54 A CB 1.339 20.131 19.000 -0.346 0.000 1.279 54 A HN -0.056 nan 8.150 nan 0.000 0.411 55 T N 2.393 116.887 114.554 -0.100 0.000 2.863 55 T HA 0.381 4.730 4.350 -0.001 0.000 0.299 55 T C 0.586 175.258 174.700 -0.047 0.000 0.973 55 T CA 0.291 62.356 62.100 -0.058 0.000 0.994 55 T CB -0.633 68.200 68.868 -0.058 0.000 0.961 55 T HN 0.424 nan 8.240 nan 0.000 0.552 56 L N 2.573 123.788 121.223 -0.013 0.000 2.728 56 L HA 0.164 4.504 4.340 -0.001 0.000 0.238 56 L C 1.745 178.619 176.870 0.006 0.000 1.143 56 L CA -0.269 54.579 54.840 0.013 0.000 0.937 56 L CB -0.179 41.913 42.059 0.055 0.000 1.225 56 L HN 0.603 nan 8.230 nan 0.000 0.507 62 I N 0.282 120.903 120.570 0.085 0.000 3.467 62 I HA -0.209 3.960 4.170 -0.001 0.000 0.340 62 I C -0.386 175.790 176.117 0.099 0.000 1.165 62 I CA 1.313 62.660 61.300 0.080 0.000 1.746 62 I CB -0.496 37.550 38.000 0.077 0.000 1.220 62 I HN 0.159 nan 8.210 nan 0.000 0.433 63 K N 7.107 127.561 120.400 0.090 0.000 2.345 63 K HA 0.597 4.916 4.320 -0.001 0.000 0.255 63 K C -0.342 176.323 176.600 0.107 0.000 0.934 63 K CA -1.075 55.269 56.287 0.095 0.000 0.801 63 K CB 2.379 34.922 32.500 0.071 0.000 1.137 63 K HN 0.541 nan 8.250 nan 0.000 0.424 64 L N 2.694 124.014 121.223 0.161 0.000 2.525 64 L HA 0.013 4.353 4.340 -0.001 0.000 0.278 64 L C 0.651 177.628 176.870 0.177 0.000 1.218 64 L CA 0.725 55.701 54.840 0.226 0.000 0.878 64 L CB 0.046 42.291 42.059 0.309 0.000 1.127 64 L HN 0.801 nan 8.230 nan 0.000 0.492 65 T N -1.929 112.690 114.554 0.108 0.000 2.906 65 T HA 0.202 4.552 4.350 -0.001 0.000 0.295 65 T C 0.565 175.242 174.700 -0.039 0.000 1.075 65 T CA -0.885 61.124 62.100 -0.150 0.000 1.005 65 T CB 1.810 70.594 68.868 -0.141 0.000 1.136 65 T HN 0.663 nan 8.240 nan 0.000 0.498 66 E N 0.291 120.315 120.200 -0.294 0.000 2.171 66 E HA -0.238 4.111 4.350 -0.001 0.000 0.197 66 E C 1.912 178.554 176.600 0.070 0.000 0.997 66 E CA 1.983 58.456 56.400 0.121 0.000 0.810 66 E CB -0.173 29.526 29.700 -0.002 0.000 0.738 66 E HN 0.810 nan 8.360 nan 0.000 0.467 67 T N -0.706 113.828 114.554 -0.032 0.000 2.896 67 T HA -0.058 4.292 4.350 -0.001 0.000 0.263 67 T C 1.925 176.566 174.700 -0.099 0.000 1.050 67 T CA 0.664 62.732 62.100 -0.054 0.000 1.140 67 T CB -0.125 68.699 68.868 -0.074 0.000 0.877 67 T HN 0.171 nan 8.240 nan 0.000 0.457 68 L N 0.719 121.877 121.223 -0.109 0.000 2.027 68 L HA -0.005 4.335 4.340 -0.001 0.000 0.206 68 L C 2.866 179.565 176.870 -0.285 0.000 1.074 68 L CA 1.017 55.691 54.840 -0.277 0.000 0.745 68 L CB -0.398 41.566 42.059 -0.160 0.000 0.898 68 L HN 0.195 nan 8.230 nan 0.000 0.433 69 V N -0.369 119.572 119.914 0.045 0.000 2.392 69 V HA -0.344 3.776 4.120 -0.001 0.000 0.249 69 V C 2.410 178.550 176.094 0.076 0.000 1.059 69 V CA 1.728 64.133 62.300 0.175 0.000 1.051 69 V CB -0.591 31.369 31.823 0.229 0.000 0.658 69 V HN 0.523 nan 8.190 nan 0.000 0.455 70 Q N -0.345 119.465 119.800 0.017 0.000 2.050 70 Q HA -0.182 4.157 4.340 -0.001 0.000 0.202 70 Q C 2.479 178.453 176.000 -0.044 0.000 0.980 70 Q CA 1.793 57.595 55.803 -0.002 0.000 0.840 70 Q CB -0.421 28.311 28.738 -0.010 0.000 0.898 70 Q HN 0.685 nan 8.270 nan 0.000 0.424 71 A N 0.580 123.312 122.820 -0.148 0.000 1.883 71 A HA -0.193 4.127 4.320 -0.001 0.000 0.217 71 A C 1.765 179.281 177.584 -0.113 0.000 1.186 71 A CA 1.408 53.327 52.037 -0.197 0.000 0.624 71 A CB -0.773 18.004 19.000 -0.372 0.000 0.822 71 A HN 0.295 nan 8.150 nan 0.000 0.444 72 F N -0.271 119.670 119.950 -0.015 0.000 2.134 72 F HA -0.132 4.395 4.527 -0.001 0.000 0.299 72 F C 2.548 178.303 175.800 -0.075 0.000 1.097 72 F CA 1.507 59.477 58.000 -0.050 0.000 1.264 72 F CB -1.063 37.904 39.000 -0.056 0.000 1.001 72 F HN 0.306 nan 8.300 nan 0.000 0.479 73 Q N 1.143 121.020 119.800 0.128 0.000 2.096 73 Q HA -0.221 4.119 4.340 -0.001 0.000 0.204 73 Q C 2.190 178.214 176.000 0.041 0.000 0.982 73 Q CA 1.966 57.800 55.803 0.051 0.000 0.850 73 Q CB -0.398 28.366 28.738 0.043 0.000 0.901 73 Q HN 0.399 nan 8.270 nan 0.000 0.422 74 K N -1.019 119.404 120.400 0.039 0.000 2.097 74 K HA -0.095 4.224 4.320 -0.001 0.000 0.206 74 K C 1.799 178.430 176.600 0.052 0.000 1.049 74 K CA 1.171 57.478 56.287 0.034 0.000 0.933 74 K CB -0.242 32.267 32.500 0.015 0.000 0.717 74 K HN 0.258 nan 8.250 nan 0.000 0.442 75 A N 1.853 124.715 122.820 0.070 0.000 1.872 75 A HA -0.077 4.242 4.320 -0.001 0.000 0.214 75 A C 2.116 179.759 177.584 0.099 0.000 1.187 75 A CA 1.285 53.376 52.037 0.091 0.000 0.614 75 A CB -0.658 18.420 19.000 0.129 0.000 0.826 75 A HN 0.579 nan 8.150 nan 0.000 0.442 76 I N -1.995 118.607 120.570 0.052 0.000 2.493 76 I HA -0.159 4.010 4.170 -0.001 0.000 0.254 76 I C 1.881 178.125 176.117 0.212 0.000 1.160 76 I CA 2.239 63.588 61.300 0.080 0.000 1.445 76 I CB -0.262 37.593 38.000 -0.242 0.000 1.086 76 I HN 0.367 nan 8.210 nan 0.000 0.433 77 E N 1.353 121.627 120.200 0.122 0.000 2.072 77 E HA -0.074 4.275 4.350 -0.001 0.000 0.190 77 E C 2.342 178.993 176.600 0.085 0.000 0.982 77 E CA 1.125 57.590 56.400 0.108 0.000 0.803 77 E CB -0.122 29.618 29.700 0.067 0.000 0.755 77 E HN 0.665 nan 8.360 nan 0.000 0.453 78 A N 0.658 123.525 122.820 0.078 0.000 2.070 78 A HA -0.040 4.280 4.320 -0.001 0.000 0.220 78 A C 2.133 179.755 177.584 0.063 0.000 1.159 78 A CA 1.411 53.484 52.037 0.060 0.000 0.656 78 A CB -0.313 18.722 19.000 0.058 0.000 0.800 78 A HN 0.296 nan 8.150 nan 0.000 0.453 79 A N -2.225 120.661 122.820 0.110 0.000 2.178 79 A HA 0.425 4.745 4.320 -0.001 0.000 0.211 79 A C 1.789 179.328 177.584 -0.074 0.000 1.157 79 A CA 1.263 53.363 52.037 0.105 0.000 0.780 79 A CB -0.504 18.683 19.000 0.312 0.000 0.828 79 A HN 1.723 nan 8.150 nan 0.000 0.476 80 G N -2.082 106.681 108.800 -0.062 0.000 2.218 80 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.216 80 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.216 80 G C 0.028 174.805 174.900 -0.205 0.000 0.994 80 G CA -0.095 44.902 45.100 -0.173 0.000 0.637 80 G HN 0.284 nan 8.290 nan 0.000 0.505 81 F N 1.605 121.607 119.950 0.086 0.000 2.459 81 F HA 0.467 4.993 4.527 -0.001 0.000 0.346 81 F C 1.973 177.838 175.800 0.109 0.000 1.128 81 F CA 0.965 59.038 58.000 0.122 0.000 1.268 81 F CB 1.330 40.441 39.000 0.186 0.000 1.161 81 F HN 0.077 nan 8.300 nan 0.000 0.583 82 T N -1.474 113.264 114.554 0.306 0.000 3.023 82 T HA 0.083 4.432 4.350 -0.001 0.000 0.253 82 T C 0.267 175.091 174.700 0.206 0.000 1.038 82 T CA -0.135 62.081 62.100 0.194 0.000 0.962 82 T CB -0.734 68.210 68.868 0.128 0.000 1.018 82 T HN 0.379 nan 8.240 nan 0.000 0.521 83 Y N 3.141 123.552 120.300 0.185 0.000 2.683 83 Y HA 0.283 4.833 4.550 -0.000 0.000 0.340 83 Y C 0.062 176.022 175.900 0.100 0.000 1.245 83 Y CA -0.152 58.037 58.100 0.148 0.000 1.485 83 Y CB 0.489 39.080 38.460 0.219 0.000 1.328 83 Y HN 0.018 nan 8.280 nan 0.000 0.603 84 K N 6.628 126.643 120.400 -0.642 0.000 2.483 84 K HA 0.248 4.568 4.320 -0.001 0.000 0.256 84 K C -1.451 174.873 176.600 -0.461 0.000 0.961 84 K CA -1.057 55.004 56.287 -0.376 0.000 0.873 84 K CB 1.399 33.758 32.500 -0.235 0.000 1.107 84 K HN 0.434 nan 8.250 nan 0.000 0.432 85 L N 4.177 125.331 121.223 -0.115 0.000 2.578 85 L HA -0.138 4.202 4.340 -0.001 0.000 0.279 85 L C 1.425 178.266 176.870 -0.049 0.000 1.227 85 L CA 0.921 55.780 54.840 0.032 0.000 0.900 85 L CB -0.148 41.967 42.059 0.092 0.000 1.144 85 L HN 0.687 nan 8.230 nan 0.000 0.496 86 D N 3.804 124.190 120.400 -0.024 0.000 2.087 86 D HA -0.060 4.580 4.640 -0.001 0.000 0.210 86 D C 0.663 176.880 176.300 -0.138 0.000 0.973 86 D CA 0.922 54.879 54.000 -0.072 0.000 0.882 86 D CB -0.245 40.534 40.800 -0.035 0.000 1.019 86 D HN 0.688 nan 8.370 nan 0.000 0.450 87 A N 1.455 124.161 122.820 -0.190 0.000 1.701 87 A HA -0.153 4.166 4.320 -0.001 0.000 0.223 87 A C -0.488 176.718 177.584 -0.629 0.000 1.303 87 A CA 0.626 52.388 52.037 -0.458 0.000 0.689 87 A CB -1.616 17.115 19.000 -0.449 0.000 1.177 87 A HN 0.376 nan 8.150 nan 0.000 0.227 88 D N 1.012 121.118 120.400 -0.490 0.000 2.274 88 D HA 0.621 5.261 4.640 -0.001 0.000 0.239 88 D C 0.281 176.378 176.300 -0.339 0.000 1.104 88 D CA -0.211 53.598 54.000 -0.319 0.000 0.840 88 D CB 0.099 40.815 40.800 -0.140 0.000 1.100 88 D HN 0.345 nan 8.370 nan 0.000 0.477 89 F N 1.318 121.288 119.950 0.034 0.000 2.654 89 F HA 0.102 4.628 4.527 -0.001 0.000 0.303 89 F C 1.067 176.895 175.800 0.047 0.000 1.099 89 F CA -0.614 57.411 58.000 0.042 0.000 1.270 89 F CB 0.598 39.620 39.000 0.037 0.000 1.024 89 F HN 0.232 nan 8.300 nan 0.000 0.548 90 T N 0.231 114.893 114.554 0.179 0.000 2.884 90 T HA 0.227 4.577 4.350 -0.001 0.000 0.298 90 T C -2.292 172.492 174.700 0.140 0.000 0.998 90 T CA -1.976 60.205 62.100 0.135 0.000 1.124 90 T CB 0.958 69.874 68.868 0.079 0.000 0.931 90 T HN -0.106 nan 8.240 nan 0.000 0.531 91 P HA 0.122 nan 4.420 nan 0.000 0.264 91 P C 0.146 177.533 177.300 0.145 0.000 1.183 91 P CA -0.312 62.900 63.100 0.188 0.000 0.763 91 P CB 0.752 32.568 31.700 0.193 0.000 0.807 92 K N 1.638 122.134 120.400 0.160 0.000 2.354 92 K HA 0.180 4.500 4.320 -0.001 0.000 0.194 92 K C 0.273 176.774 176.600 -0.166 0.000 1.045 92 K CA 0.359 56.630 56.287 -0.027 0.000 1.026 92 K CB 0.156 32.594 32.500 -0.104 0.000 0.866 92 K HN 0.426 nan 8.250 nan 0.000 0.530 93 F N 1.716 121.769 119.950 0.172 0.000 2.332 93 F HA 0.202 4.729 4.527 -0.001 0.000 0.368 93 F C 0.342 176.221 175.800 0.131 0.000 1.110 93 F CA -1.045 57.050 58.000 0.158 0.000 1.087 93 F CB 1.084 40.276 39.000 0.320 0.000 1.235 93 F HN -0.313 nan 8.300 nan 0.000 0.470 94 V N 0.755 120.770 119.914 0.170 0.000 3.141 94 V HA 0.706 4.826 4.120 -0.001 0.000 0.312 94 V C -0.709 175.444 176.094 0.099 0.000 1.157 94 V CA -1.150 61.239 62.300 0.149 0.000 1.041 94 V CB 1.695 33.578 31.823 0.100 0.000 1.071 94 V HN 0.195 nan 8.190 nan 0.000 0.441 95 V N 1.686 121.673 119.914 0.121 0.000 2.461 95 V HA 0.747 4.866 4.120 -0.001 0.000 0.275 95 V C 0.941 177.082 176.094 0.077 0.000 1.047 95 V CA 0.949 63.306 62.300 0.096 0.000 0.955 95 V CB 0.533 32.458 31.823 0.170 0.000 0.988 95 V HN 1.323 nan 8.190 nan 0.000 0.471 96 G N 3.058 111.888 108.800 0.051 0.000 2.605 96 G HA2 0.581 4.540 3.960 -0.001 0.000 0.296 96 G HA3 0.581 4.540 3.960 -0.001 0.000 0.296 96 G C -2.072 172.893 174.900 0.108 0.000 1.304 96 G CA -0.579 44.560 45.100 0.066 0.000 0.941 96 G HN 0.524 nan 8.290 nan 0.000 0.475 97 Y N 1.241 121.539 120.300 -0.002 0.000 2.341 97 Y HA 0.512 5.062 4.550 -0.000 0.000 0.338 97 Y C -0.304 175.591 175.900 -0.007 0.000 0.965 97 Y CA -0.980 57.120 58.100 -0.001 0.000 1.108 97 Y CB 1.998 40.462 38.460 0.008 0.000 1.180 97 Y HN 0.338 nan 8.280 nan 0.000 0.458 98 V N 7.970 127.458 119.914 -0.710 0.000 2.370 98 V HA 0.062 4.182 4.120 -0.001 0.000 0.257 98 V C 0.845 176.489 176.094 -0.750 0.000 1.064 98 V CA 0.306 62.283 62.300 -0.538 0.000 0.975 98 V CB 0.405 32.016 31.823 -0.353 0.000 1.067 98 V HN 0.959 nan 8.190 nan 0.000 0.485 99 E N 2.623 122.598 120.200 -0.375 0.000 2.016 99 E HA -0.053 4.297 4.350 -0.001 0.000 0.190 99 E C 0.949 177.495 176.600 -0.091 0.000 0.985 99 E CA 1.468 57.793 56.400 -0.126 0.000 0.802 99 E CB 0.229 29.965 29.700 0.060 0.000 0.762 99 E HN 0.822 nan 8.360 nan 0.000 0.448 100 T N -1.341 113.165 114.554 -0.080 0.000 2.906 100 T HA 0.525 4.875 4.350 -0.001 0.000 0.295 100 T C -0.827 173.835 174.700 -0.063 0.000 1.061 100 T CA -1.010 61.057 62.100 -0.053 0.000 1.000 100 T CB 2.554 71.407 68.868 -0.025 0.000 1.103 100 T HN -0.078 nan 8.240 nan 0.000 0.486 101 K N 1.706 122.077 120.400 -0.048 0.000 2.541 101 K HA 0.478 4.798 4.320 -0.001 0.000 0.250 101 K C -1.758 174.828 176.600 -0.023 0.000 0.950 101 K CA -0.569 55.694 56.287 -0.040 0.000 0.805 101 K CB 1.352 33.826 32.500 -0.044 0.000 1.166 101 K HN 0.757 nan 8.250 nan 0.000 0.430 102 D N 2.456 122.846 120.400 -0.017 0.000 2.547 102 D HA 0.269 4.908 4.640 -0.001 0.000 0.231 102 D C -0.748 175.557 176.300 0.007 0.000 1.099 102 D CA -0.704 53.291 54.000 -0.009 0.000 0.901 102 D CB 1.691 42.480 40.800 -0.017 0.000 1.478 102 D HN 0.248 nan 8.370 nan 0.000 0.471 103 K N 0.911 121.321 120.400 0.017 0.000 2.382 103 K HA 0.050 4.370 4.320 -0.001 0.000 0.275 103 K C 0.221 176.863 176.600 0.070 0.000 1.009 103 K CA -0.177 56.137 56.287 0.045 0.000 0.970 103 K CB 0.345 32.868 32.500 0.038 0.000 0.934 103 K HN 0.443 nan 8.250 nan 0.000 0.479 104 H N 5.684 124.753 119.070 -0.001 0.000 2.848 104 H HA 0.023 4.579 4.556 -0.001 0.000 0.317 104 H C -1.434 173.896 175.328 0.002 0.000 1.046 104 H CA -1.573 54.476 56.048 0.002 0.000 1.470 104 H CB 1.014 30.780 29.762 0.007 0.000 1.483 104 H HN 0.331 nan 8.280 nan 0.000 0.548 105 P HA -0.200 nan 4.420 nan 0.000 0.218 105 P C -0.361 177.056 177.300 0.194 0.000 1.154 105 P CA 1.654 64.826 63.100 0.121 0.000 0.872 105 P CB 0.335 32.050 31.700 0.025 0.000 0.790 106 D N -2.859 117.761 120.400 0.367 0.000 2.846 106 D HA 0.527 5.166 4.640 -0.001 0.000 0.279 106 D C 0.329 176.585 176.300 -0.073 0.000 1.222 106 D CA -0.674 53.405 54.000 0.131 0.000 0.769 106 D CB 0.320 41.177 40.800 0.095 0.000 1.299 106 D HN 0.093 nan 8.370 nan 0.000 0.537 107 A N 0.837 123.549 122.820 -0.180 0.000 1.999 107 A HA 0.449 4.768 4.320 -0.001 0.000 0.190 107 A C 1.223 178.724 177.584 -0.139 0.000 1.737 107 A CA 0.745 52.576 52.037 -0.343 0.000 1.257 107 A CB 0.084 18.600 19.000 -0.807 0.000 1.401 107 A HN 0.258 nan 8.150 nan 0.000 0.430 108 D N -1.173 119.193 120.400 -0.056 0.000 3.429 108 D HA -0.226 4.414 4.640 -0.001 0.000 0.200 108 D C 0.882 177.175 176.300 -0.012 0.000 1.351 108 D CA 2.376 56.365 54.000 -0.018 0.000 2.227 108 D CB -1.285 39.501 40.800 -0.023 0.000 1.277 108 D HN 0.434 nan 8.370 nan 0.000 0.455 109 K N -0.100 120.283 120.400 -0.028 0.000 2.397 109 K HA 0.355 4.674 4.320 -0.001 0.000 0.202 109 K C -0.150 176.447 176.600 -0.005 0.000 1.022 109 K CA -0.090 56.188 56.287 -0.014 0.000 1.141 109 K CB 0.730 33.219 32.500 -0.018 0.000 0.857 109 K HN 0.249 nan 8.250 nan 0.000 0.514 110 L N 0.113 121.338 121.223 0.002 0.000 2.341 110 L HA 0.424 4.764 4.340 -0.001 0.000 0.267 110 L C -0.308 176.621 176.870 0.097 0.000 1.009 110 L CA -0.815 54.051 54.840 0.043 0.000 0.819 110 L CB 2.177 44.256 42.059 0.033 0.000 1.323 110 L HN -0.126 nan 8.230 nan 0.000 0.425 111 S N 0.608 116.360 115.700 0.086 0.000 2.566 111 S HA 0.602 5.072 4.470 -0.001 0.000 0.298 111 S C -0.802 173.833 174.600 0.058 0.000 1.083 111 S CA -0.647 57.593 58.200 0.066 0.000 0.978 111 S CB 2.524 65.738 63.200 0.024 0.000 1.073 111 S HN 0.442 nan 8.310 nan 0.000 0.491 112 V N 2.313 122.238 119.914 0.018 0.000 2.398 112 V HA 0.714 4.833 4.120 -0.001 0.000 0.286 112 V C -1.049 175.028 176.094 -0.028 0.000 1.026 112 V CA -0.534 61.755 62.300 -0.018 0.000 0.868 112 V CB 0.445 32.222 31.823 -0.076 0.000 0.982 112 V HN 0.755 nan 8.190 nan 0.000 0.443 113 L N 4.494 125.697 121.223 -0.033 0.000 2.330 113 L HA 0.690 5.030 4.340 -0.001 0.000 0.271 113 L C 0.234 177.075 176.870 -0.048 0.000 1.013 113 L CA -0.597 54.215 54.840 -0.047 0.000 0.816 113 L CB 2.064 44.089 42.059 -0.057 0.000 1.287 113 L HN 0.746 nan 8.230 nan 0.000 0.435 114 S N 1.272 116.941 115.700 -0.052 0.000 2.594 114 S HA 0.576 5.045 4.470 -0.001 0.000 0.322 114 S C -0.786 173.786 174.600 -0.047 0.000 1.085 114 S CA -0.520 57.657 58.200 -0.039 0.000 1.116 114 S CB 0.720 63.905 63.200 -0.024 0.000 0.979 114 S HN 0.308 nan 8.310 nan 0.000 0.465 115 V N 4.871 124.762 119.914 -0.038 0.000 2.370 115 V HA 0.368 4.488 4.120 -0.001 0.000 0.283 115 V C 0.039 176.142 176.094 0.015 0.000 1.023 115 V CA -0.977 61.304 62.300 -0.033 0.000 0.857 115 V CB 1.504 33.300 31.823 -0.046 0.000 0.985 115 V HN 0.827 nan 8.190 nan 0.000 0.443 116 D N 3.592 124.035 120.400 0.072 0.000 2.312 116 D HA 0.199 4.838 4.640 -0.001 0.000 0.252 116 D C 0.028 176.379 176.300 0.084 0.000 1.150 116 D CA 0.208 54.266 54.000 0.098 0.000 0.870 116 D CB 1.944 42.848 40.800 0.172 0.000 1.153 116 D HN 0.278 nan 8.370 nan 0.000 0.457 117 V N 3.455 123.400 119.914 0.052 0.000 3.070 117 V HA 0.393 4.512 4.120 -0.001 0.000 0.345 117 V C 1.052 177.172 176.094 0.042 0.000 1.403 117 V CA 0.811 63.137 62.300 0.044 0.000 1.155 117 V CB -0.618 31.216 31.823 0.019 0.000 1.140 117 V HN 0.885 nan 8.190 nan 0.000 0.505 118 A N 0.666 123.512 122.820 0.043 0.000 1.345 118 A HA -0.385 3.935 4.320 -0.001 0.000 0.221 118 A C 2.025 179.623 177.584 0.024 0.000 0.422 118 A CA 2.506 54.562 52.037 0.033 0.000 1.098 118 A CB -2.280 16.742 19.000 0.036 0.000 1.468 118 A HN 1.299 nan 8.150 nan 0.000 0.722 119 T N -0.619 113.949 114.554 0.023 0.000 2.995 119 T HA 0.331 4.680 4.350 -0.001 0.000 0.269 119 T C 0.561 175.268 174.700 0.012 0.000 1.091 119 T CA 1.917 64.027 62.100 0.017 0.000 1.128 119 T CB -0.443 68.435 68.868 0.017 0.000 0.891 119 T HN 1.763 nan 8.240 nan 0.000 0.492 120 E N -1.032 119.176 120.200 0.013 0.000 2.435 120 E HA 0.442 4.792 4.350 -0.001 0.000 0.277 120 E C -1.915 174.692 176.600 0.012 0.000 1.106 120 E CA -1.359 55.046 56.400 0.009 0.000 0.868 120 E CB 0.768 30.469 29.700 0.001 0.000 1.454 120 E HN 0.044 nan 8.360 nan 0.000 0.452 121 K N 1.098 121.502 120.400 0.007 0.000 2.323 121 K HA 0.505 4.824 4.320 -0.001 0.000 0.259 121 K C -0.855 175.742 176.600 -0.006 0.000 0.947 121 K CA -0.580 55.712 56.287 0.008 0.000 0.819 121 K CB 1.532 34.039 32.500 0.013 0.000 1.109 121 K HN 0.320 nan 8.250 nan 0.000 0.429 122 L N 2.413 123.628 121.223 -0.013 0.000 2.317 122 L HA 0.372 4.711 4.340 -0.001 0.000 0.281 122 L C -0.082 176.769 176.870 -0.031 0.000 1.024 122 L CA -0.816 54.008 54.840 -0.027 0.000 0.810 122 L CB 1.636 43.672 42.059 -0.037 0.000 1.240 122 L HN 0.555 nan 8.230 nan 0.000 0.427 123 Q N 4.227 124.007 119.800 -0.034 0.000 2.398 123 Q HA 0.509 4.849 4.340 -0.001 0.000 0.251 123 Q C -1.140 174.835 176.000 -0.041 0.000 0.999 123 Q CA -0.676 55.105 55.803 -0.037 0.000 0.874 123 Q CB 1.309 30.026 28.738 -0.036 0.000 1.215 123 Q HN 0.604 nan 8.270 nan 0.000 0.470 124 I N 1.782 122.327 120.570 -0.043 0.000 2.569 124 I HA 0.538 4.708 4.170 -0.001 0.000 0.296 124 I C -1.441 174.662 176.117 -0.022 0.000 1.028 124 I CA -0.792 60.483 61.300 -0.042 0.000 1.082 124 I CB 2.034 39.998 38.000 -0.061 0.000 1.264 124 I HN 0.277 nan 8.210 nan 0.000 0.429 125 V N 5.994 125.909 119.914 0.002 0.000 2.407 125 V HA 0.451 4.571 4.120 -0.001 0.000 0.278 125 V C -0.193 175.931 176.094 0.050 0.000 1.037 125 V CA -0.260 62.069 62.300 0.048 0.000 0.900 125 V CB 0.974 32.865 31.823 0.114 0.000 0.983 125 V HN 0.991 nan 8.190 nan 0.000 0.459 126 C N 3.498 122.827 119.300 0.047 0.000 2.626 126 C HA 0.774 5.233 4.460 -0.001 0.000 0.310 126 C C 1.200 176.216 174.990 0.043 0.000 1.191 126 C CA 0.124 59.165 59.018 0.038 0.000 1.517 126 C CB 1.206 28.948 27.740 0.003 0.000 2.102 126 C HN 1.024 nan 8.230 nan 0.000 0.479 127 G N 2.663 111.489 108.800 0.043 0.000 3.192 127 G HA2 0.459 4.419 3.960 -0.001 0.000 0.239 127 G HA3 0.459 4.419 3.960 -0.001 0.000 0.239 127 G C 0.621 175.526 174.900 0.008 0.000 1.084 127 G CA 0.732 45.848 45.100 0.026 0.000 0.784 127 G HN 1.351 nan 8.290 nan 0.000 0.540 128 A N 1.984 124.807 122.820 0.005 0.000 2.566 128 A HA 0.401 4.721 4.320 -0.001 0.000 0.245 128 A C -0.180 177.397 177.584 -0.011 0.000 1.056 128 A CA -0.491 51.541 52.037 -0.008 0.000 0.757 128 A CB 0.627 19.620 19.000 -0.012 0.000 0.979 128 A HN 0.184 nan 8.150 nan 0.000 0.508 129 P HA -0.147 nan 4.420 nan 0.000 0.221 129 P C 0.661 177.953 177.300 -0.014 0.000 1.150 129 P CA 1.233 64.326 63.100 -0.012 0.000 0.800 129 P CB 0.033 31.726 31.700 -0.012 0.000 0.787 130 N N -0.061 118.628 118.700 -0.017 0.000 2.336 130 N HA -0.009 4.730 4.740 -0.001 0.000 0.189 130 N C 0.449 175.943 175.510 -0.025 0.000 1.113 130 N CA -0.089 52.950 53.050 -0.019 0.000 0.858 130 N CB -0.804 37.672 38.487 -0.019 0.000 0.970 130 N HN 0.002 nan 8.380 nan 0.000 0.471 131 V N 1.109 121.005 119.914 -0.029 0.000 2.715 131 V HA 0.169 4.289 4.120 -0.001 0.000 0.299 131 V C -0.351 175.718 176.094 -0.042 0.000 1.054 131 V CA 0.224 62.499 62.300 -0.040 0.000 1.077 131 V CB 0.936 32.734 31.823 -0.043 0.000 0.972 131 V HN 0.216 nan 8.190 nan 0.000 0.484 132 E N 3.396 123.562 120.200 -0.057 0.000 2.413 132 E HA 0.583 4.933 4.350 -0.001 0.000 0.277 132 E C -0.587 175.956 176.600 -0.096 0.000 0.958 132 E CA -0.385 55.980 56.400 -0.058 0.000 0.779 132 E CB 2.075 31.753 29.700 -0.037 0.000 1.278 132 E HN 0.887 nan 8.360 nan 0.000 0.456 133 A N -0.025 122.737 122.820 -0.095 0.000 2.445 133 A HA 0.497 4.817 4.320 -0.001 0.000 0.242 133 A C 1.158 178.660 177.584 -0.137 0.000 1.075 133 A CA 1.160 53.108 52.037 -0.149 0.000 0.777 133 A CB -0.235 18.711 19.000 -0.090 0.000 1.013 133 A HN 0.951 nan 8.150 nan 0.000 0.493 134 G N 0.442 109.079 108.800 -0.273 0.000 2.213 134 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.236 134 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.236 134 G C 0.238 175.156 174.900 0.030 0.000 0.991 134 G CA 0.473 45.564 45.100 -0.016 0.000 0.629 134 G HN 0.927 nan 8.290 nan 0.000 0.517 135 Q N 0.365 120.081 119.800 -0.139 0.000 2.259 135 Q HA 0.575 4.915 4.340 -0.001 0.000 0.246 135 Q C -0.056 175.926 176.000 -0.030 0.000 0.920 135 Q CA -0.043 55.731 55.803 -0.048 0.000 0.895 135 Q CB 1.063 29.757 28.738 -0.073 0.000 1.220 135 Q HN 0.266 nan 8.270 nan 0.000 0.439 136 K N 1.251 121.688 120.400 0.062 0.000 2.185 136 K HA 0.563 4.883 4.320 -0.001 0.000 0.269 136 K C -1.192 175.393 176.600 -0.026 0.000 0.987 136 K CA -0.388 55.951 56.287 0.086 0.000 0.865 136 K CB 1.742 34.328 32.500 0.142 0.000 1.090 136 K HN 0.308 nan 8.250 nan 0.000 0.450 137 V N 2.717 122.601 119.914 -0.051 0.000 3.181 137 V HA 0.465 4.585 4.120 -0.001 0.000 0.308 137 V C -1.620 174.400 176.094 -0.123 0.000 1.214 137 V CA -0.882 61.351 62.300 -0.112 0.000 1.053 137 V CB 2.353 34.115 31.823 -0.103 0.000 1.069 137 V HN 0.463 nan 8.190 nan 0.000 0.441 138 V N 5.400 125.198 119.914 -0.192 0.000 2.370 138 V HA 0.748 4.867 4.120 -0.001 0.000 0.279 138 V C -0.475 175.549 176.094 -0.117 0.000 1.029 138 V CA 0.240 62.427 62.300 -0.190 0.000 0.870 138 V CB 1.447 32.992 31.823 -0.463 0.000 0.984 138 V HN 1.411 nan 8.190 nan 0.000 0.451 139 V N 5.829 125.702 119.914 -0.068 0.000 2.483 139 V HA 0.929 5.048 4.120 -0.001 0.000 0.295 139 V C 0.371 176.382 176.094 -0.139 0.000 1.035 139 V CA -0.004 62.244 62.300 -0.087 0.000 0.896 139 V CB 1.459 33.233 31.823 -0.081 0.000 0.986 139 V HN 1.474 nan 8.190 nan 0.000 0.447 140 A N 5.490 128.176 122.820 -0.224 0.000 2.506 140 A HA 0.500 4.820 4.320 -0.001 0.000 0.320 140 A C 0.431 177.796 177.584 -0.364 0.000 1.424 140 A CA -0.553 51.181 52.037 -0.504 0.000 1.044 140 A CB -0.391 18.329 19.000 -0.466 0.000 1.140 140 A HN 0.963 nan 8.150 nan 0.000 0.538 141 K N 0.952 121.161 120.400 -0.317 0.000 2.187 141 K HA 0.285 4.605 4.320 -0.001 0.000 0.247 141 K C 0.055 176.532 176.600 -0.205 0.000 1.019 141 K CA -0.478 55.687 56.287 -0.204 0.000 0.893 141 K CB 0.568 32.986 32.500 -0.136 0.000 1.025 141 K HN 0.392 nan 8.250 nan 0.000 0.500 142 V N 1.793 121.619 119.914 -0.146 0.000 2.557 142 V HA 0.015 4.135 4.120 -0.001 0.000 0.301 142 V C 1.387 177.412 176.094 -0.115 0.000 1.026 142 V CA 2.004 64.228 62.300 -0.128 0.000 1.137 142 V CB 0.078 31.846 31.823 -0.092 0.000 0.917 142 V HN 1.136 nan 8.190 nan 0.000 0.484 143 G N 3.745 112.477 108.800 -0.113 0.000 2.313 143 G HA2 -0.098 3.862 3.960 -0.001 0.000 0.215 143 G HA3 -0.098 3.862 3.960 -0.001 0.000 0.215 143 G C 0.555 175.401 174.900 -0.090 0.000 1.023 143 G CA 0.057 45.107 45.100 -0.083 0.000 0.626 143 G HN 1.562 nan 8.290 nan 0.000 0.503 144 A N 0.566 123.285 122.820 -0.168 0.000 2.555 144 A HA 0.587 4.907 4.320 -0.001 0.000 0.233 144 A C 1.056 178.592 177.584 -0.080 0.000 1.060 144 A CA 0.989 52.898 52.037 -0.215 0.000 0.759 144 A CB 0.199 18.819 19.000 -0.634 0.000 0.995 144 A HN 1.966 nan 8.150 nan 0.000 0.506 148 S N 0.365 116.156 115.700 0.151 0.000 2.603 148 S HA 0.445 4.914 4.470 -0.001 0.000 0.229 148 S C 1.109 175.796 174.600 0.144 0.000 0.972 148 S CA 0.858 59.146 58.200 0.147 0.000 0.935 148 S CB -0.452 62.864 63.200 0.192 0.000 0.769 148 S HN 0.735 nan 8.310 nan 0.000 0.536 152 I N 4.773 125.244 120.570 -0.165 0.000 2.741 152 I HA 0.250 4.420 4.170 -0.001 0.000 0.288 152 I C 0.472 176.494 176.117 -0.159 0.000 1.192 152 I CA 0.667 61.836 61.300 -0.218 0.000 1.426 152 I CB 0.034 37.882 38.000 -0.252 0.000 1.367 152 I HN 0.556 nan 8.210 nan 0.000 0.563 153 K N 3.664 123.970 120.400 -0.156 0.000 2.395 153 K HA 0.293 4.613 4.320 -0.001 0.000 0.245 153 K C -0.768 175.773 176.600 -0.099 0.000 1.017 153 K CA -0.855 55.370 56.287 -0.104 0.000 0.852 153 K CB 1.195 33.651 32.500 -0.073 0.000 1.311 153 K HN 0.303 nan 8.250 nan 0.000 0.452 154 D N 1.658 122.018 120.400 -0.067 0.000 2.541 154 D HA 0.173 4.813 4.640 -0.001 0.000 0.231 154 D C 0.091 176.367 176.300 -0.041 0.000 1.163 154 D CA 0.257 54.224 54.000 -0.055 0.000 1.077 154 D CB -0.201 40.575 40.800 -0.038 0.000 1.110 154 D HN 0.478 nan 8.370 nan 0.000 0.499 155 A N 2.445 125.233 122.820 -0.053 0.000 2.296 155 A HA 0.492 4.812 4.320 -0.001 0.000 0.276 155 A C 0.363 177.952 177.584 0.009 0.000 1.356 155 A CA -0.259 51.765 52.037 -0.021 0.000 0.825 155 A CB 0.594 19.564 19.000 -0.049 0.000 1.308 155 A HN 0.446 nan 8.150 nan 0.000 0.515 156 E N -1.492 118.738 120.200 0.051 0.000 2.506 156 E HA 0.418 4.768 4.350 -0.001 0.000 0.308 156 E C -2.418 174.254 176.600 0.121 0.000 0.931 156 E CA -0.474 55.966 56.400 0.067 0.000 0.800 156 E CB 0.938 30.668 29.700 0.051 0.000 1.292 156 E HN 0.367 nan 8.360 nan 0.000 0.401 157 L N 4.988 126.300 121.223 0.148 0.000 2.295 157 L HA 0.481 4.821 4.340 -0.001 0.000 0.281 157 L C 0.312 177.324 176.870 0.238 0.000 1.018 157 L CA -0.016 54.940 54.840 0.193 0.000 0.841 157 L CB 0.835 43.027 42.059 0.222 0.000 1.218 157 L HN 0.634 nan 8.230 nan 0.000 0.424 158 R N 3.552 124.139 120.500 0.145 0.000 3.251 158 R HA -0.269 4.071 4.340 -0.001 0.000 0.249 158 R C 0.991 177.424 176.300 0.222 0.000 0.949 158 R CA 0.651 56.827 56.100 0.128 0.000 0.645 158 R CB -1.707 28.587 30.300 -0.010 0.000 1.065 158 R HN 1.134 nan 8.270 nan 0.000 0.452 159 G N -1.415 107.470 108.800 0.141 0.000 2.850 159 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.207 159 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.207 159 G C 0.068 174.993 174.900 0.041 0.000 1.302 159 G CA -0.041 45.115 45.100 0.093 0.000 0.832 159 G HN 0.817 nan 8.290 nan 0.000 0.543 160 V N 2.110 122.029 119.914 0.010 0.000 2.546 160 V HA 0.820 4.940 4.120 -0.001 0.000 0.284 160 V C 0.783 176.872 176.094 -0.007 0.000 1.050 160 V CA 0.369 62.633 62.300 -0.060 0.000 0.981 160 V CB 1.008 32.702 31.823 -0.215 0.000 0.990 160 V HN 2.032 nan 8.190 nan 0.000 0.474 161 A N 4.846 127.656 122.820 -0.017 0.000 2.445 161 A HA 0.572 4.892 4.320 -0.001 0.000 0.242 161 A C 0.430 178.006 177.584 -0.014 0.000 1.075 161 A CA 0.508 52.539 52.037 -0.009 0.000 0.777 161 A CB 0.529 19.519 19.000 -0.017 0.000 1.013 161 A HN 1.609 nan 8.150 nan 0.000 0.493 162 S N 0.661 116.352 115.700 -0.014 0.000 2.776 162 S HA 0.498 4.967 4.470 -0.001 0.000 0.284 162 S C -0.737 173.829 174.600 -0.058 0.000 1.160 162 S CA -0.462 57.720 58.200 -0.030 0.000 1.051 162 S CB 0.710 63.903 63.200 -0.013 0.000 1.037 162 S HN 0.692 nan 8.310 nan 0.000 0.485 163 S N 3.637 119.299 115.700 -0.063 0.000 2.457 163 S HA 0.748 5.218 4.470 -0.001 0.000 0.216 163 S C 0.316 174.858 174.600 -0.098 0.000 1.392 163 S CA -0.012 58.141 58.200 -0.077 0.000 1.102 163 S CB 0.371 63.535 63.200 -0.059 0.000 1.114 163 S HN 1.388 nan 8.310 nan 0.000 0.484 167 C N 3.984 123.254 119.300 -0.050 0.000 2.520 167 C HA 0.754 5.213 4.460 -0.001 0.000 0.376 167 C C 1.204 176.162 174.990 -0.054 0.000 1.268 167 C CA -0.051 58.954 59.018 -0.022 0.000 2.414 167 C CB 1.200 28.933 27.740 -0.012 0.000 2.521 167 C HN 0.925 nan 8.230 nan 0.000 0.618 171 E N 1.554 121.805 120.200 0.085 0.000 2.097 171 E HA -0.092 4.258 4.350 -0.001 0.000 0.196 171 E C 1.394 178.064 176.600 0.116 0.000 1.000 171 E CA 1.061 57.552 56.400 0.151 0.000 0.804 171 E CB 0.019 29.827 29.700 0.180 0.000 0.740 171 E HN 0.105 nan 8.360 nan 0.000 0.454 172 L N -1.068 120.186 121.223 0.052 0.000 2.622 172 L HA 0.138 4.477 4.340 -0.001 0.000 0.233 172 L C 1.352 178.287 176.870 0.108 0.000 1.156 172 L CA 1.488 56.360 54.840 0.053 0.000 0.866 172 L CB -0.900 41.141 42.059 -0.030 0.000 0.980 172 L HN 0.367 nan 8.230 nan 0.000 0.448 173 G N -0.700 108.141 108.800 0.067 0.000 2.154 173 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.186 173 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.186 173 G C 0.054 174.984 174.900 0.050 0.000 1.000 173 G CA -0.213 44.916 45.100 0.049 0.000 0.664 173 G HN 0.201 nan 8.290 nan 0.000 0.513 174 L N 1.561 122.816 121.223 0.054 0.000 2.477 174 L HA 0.463 4.802 4.340 -0.001 0.000 0.272 174 L C 0.108 176.996 176.870 0.030 0.000 1.157 174 L CA -1.006 53.861 54.840 0.045 0.000 0.889 174 L CB 0.844 42.928 42.059 0.041 0.000 1.158 174 L HN -0.012 nan 8.230 nan 0.000 0.473 175 P HA -0.090 nan 4.420 nan 0.000 0.213 175 P C -0.432 176.877 177.300 0.015 0.000 1.170 175 P CA 1.187 64.297 63.100 0.017 0.000 0.898 175 P CB 0.162 31.871 31.700 0.016 0.000 0.787 176 N N -0.713 117.996 118.700 0.015 0.000 2.518 176 N HA 0.413 5.152 4.740 -0.001 0.000 0.283 176 N C -0.527 174.989 175.510 0.011 0.000 1.119 176 N CA -0.337 52.720 53.050 0.012 0.000 0.983 176 N CB 0.307 38.801 38.487 0.012 0.000 1.139 176 N HN 0.009 nan 8.380 nan 0.000 0.465 177 A N 2.365 125.190 122.820 0.007 0.000 2.492 177 A HA 0.337 4.657 4.320 -0.001 0.000 0.254 177 A C -1.944 175.642 177.584 0.005 0.000 1.091 177 A CA -0.683 51.357 52.037 0.004 0.000 0.768 177 A CB -0.557 18.444 19.000 0.001 0.000 1.028 177 A HN 0.508 nan 8.150 nan 0.000 0.498 178 P HA 0.323 nan 4.420 nan 0.000 0.279 178 P C 0.661 177.961 177.300 0.001 0.000 1.252 178 P CA -0.503 62.600 63.100 0.004 0.000 0.811 178 P CB 0.825 32.527 31.700 0.004 0.000 1.035 179 Q N 1.324 121.125 119.800 0.002 0.000 2.061 179 Q HA -0.194 4.146 4.340 -0.001 0.000 0.204 179 Q C 0.460 176.458 176.000 -0.002 0.000 0.984 179 Q CA 1.646 57.449 55.803 0.001 0.000 0.846 179 Q CB -0.459 28.281 28.738 0.003 0.000 0.902 179 Q HN 0.446 nan 8.270 nan 0.000 0.421 180 E N 0.049 120.248 120.200 -0.003 0.000 2.130 180 E HA 0.119 4.468 4.350 -0.001 0.000 0.284 180 E C -0.570 176.024 176.600 -0.010 0.000 1.018 180 E CA 0.129 56.525 56.400 -0.006 0.000 0.817 180 E CB 0.806 30.503 29.700 -0.005 0.000 1.078 180 E HN 0.211 nan 8.360 nan 0.000 0.396 181 K N 3.042 123.433 120.400 -0.014 0.000 2.358 181 K HA 0.233 4.553 4.320 -0.001 0.000 0.197 181 K C 0.818 177.404 176.600 -0.024 0.000 1.025 181 K CA 0.062 56.337 56.287 -0.020 0.000 1.104 181 K CB 0.944 33.429 32.500 -0.025 0.000 0.855 181 K HN 0.626 nan 8.250 nan 0.000 0.531 182 G N 1.665 110.452 108.800 -0.022 0.000 2.486 182 G HA2 0.226 4.186 3.960 -0.001 0.000 0.272 182 G HA3 0.226 4.186 3.960 -0.001 0.000 0.272 182 G C 0.367 175.252 174.900 -0.025 0.000 1.426 182 G CA -0.496 44.590 45.100 -0.023 0.000 1.058 182 G HN 0.145 nan 8.290 nan 0.000 0.531 186 L N 2.919 124.075 121.223 -0.112 0.000 2.421 186 L HA 0.666 5.006 4.340 -0.001 0.000 0.263 186 L C 1.019 177.920 176.870 0.053 0.000 1.122 186 L CA -0.193 54.567 54.840 -0.134 0.000 0.804 186 L CB 1.597 43.380 42.059 -0.460 0.000 1.150 186 L HN 0.861 nan 8.230 nan 0.000 0.457 187 S N -1.143 114.676 115.700 0.199 0.000 2.632 187 S HA 0.106 4.576 4.470 -0.001 0.000 0.267 187 S C 0.394 175.130 174.600 0.226 0.000 1.276 187 S CA -0.679 57.635 58.200 0.191 0.000 0.998 187 S CB 1.209 64.517 63.200 0.179 0.000 0.953 187 S HN 0.611 nan 8.310 nan 0.000 0.547 188 D N 0.488 120.974 120.400 0.142 0.000 2.311 188 D HA -0.108 4.532 4.640 -0.001 0.000 0.212 188 D C 1.424 177.789 176.300 0.110 0.000 0.972 188 D CA 1.040 55.111 54.000 0.119 0.000 0.887 188 D CB -0.195 40.647 40.800 0.070 0.000 0.915 188 D HN 0.700 nan 8.370 nan 0.000 0.497 189 D N -0.576 119.883 120.400 0.099 0.000 2.133 189 D HA -0.196 4.443 4.640 -0.001 0.000 0.195 189 D C 0.106 176.387 176.300 -0.032 0.000 0.997 189 D CA 0.675 54.674 54.000 -0.001 0.000 0.840 189 D CB 0.018 40.778 40.800 -0.067 0.000 0.947 189 D HN 0.216 nan 8.370 nan 0.000 0.452 190 Y N 0.607 120.926 120.300 0.031 0.000 2.578 190 Y HA 0.049 4.599 4.550 -0.000 0.000 0.339 190 Y C 0.778 176.699 175.900 0.035 0.000 1.231 190 Y CA 0.354 58.477 58.100 0.039 0.000 1.461 190 Y CB 0.701 39.203 38.460 0.069 0.000 1.323 190 Y HN -0.283 nan 8.280 nan 0.000 0.590 191 T N 2.992 117.650 114.554 0.174 0.000 2.771 191 T HA 0.359 4.709 4.350 -0.001 0.000 0.281 191 T C -0.445 174.330 174.700 0.125 0.000 0.982 191 T CA -0.794 61.370 62.100 0.106 0.000 0.978 191 T CB 0.809 69.709 68.868 0.052 0.000 0.930 191 T HN 0.310 nan 8.240 nan 0.000 0.447 192 V N 3.384 123.356 119.914 0.096 0.000 2.673 192 V HA 0.385 4.504 4.120 -0.001 0.000 0.303 192 V C 1.620 177.760 176.094 0.077 0.000 1.046 192 V CA 1.570 63.927 62.300 0.096 0.000 1.126 192 V CB 0.347 32.218 31.823 0.080 0.000 0.934 192 V HN 1.269 nan 8.190 nan 0.000 0.487 193 G N 3.370 112.219 108.800 0.082 0.000 2.258 193 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.233 193 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.233 193 G C 0.302 175.251 174.900 0.081 0.000 1.006 193 G CA 0.232 45.374 45.100 0.069 0.000 0.620 193 G HN 0.632 nan 8.290 nan 0.000 0.511 194 Q N 0.980 120.838 119.800 0.096 0.000 2.340 194 Q HA 0.517 4.856 4.340 -0.001 0.000 0.249 194 Q C 0.658 176.739 176.000 0.136 0.000 0.957 194 Q CA 0.342 56.206 55.803 0.102 0.000 0.882 194 Q CB 1.103 29.896 28.738 0.093 0.000 1.235 194 Q HN 0.344 nan 8.270 nan 0.000 0.439 195 S N 1.246 117.025 115.700 0.132 0.000 2.562 195 S HA -0.004 4.465 4.470 -0.001 0.000 0.281 195 S C 0.470 175.172 174.600 0.170 0.000 1.333 195 S CA -0.285 58.021 58.200 0.176 0.000 1.052 195 S CB 0.296 63.600 63.200 0.174 0.000 0.884 195 S HN 0.607 nan 8.310 nan 0.000 0.506 196 F N 4.861 124.825 119.950 0.023 0.000 2.234 196 F HA 0.320 4.847 4.527 -0.001 0.000 0.296 196 F C 0.091 175.740 175.800 -0.251 0.000 1.089 196 F CA 0.404 58.311 58.000 -0.156 0.000 1.343 196 F CB 0.018 38.790 39.000 -0.379 0.000 1.040 196 F HN 0.545 nan 8.300 nan 0.000 0.498 197 F N 1.207 121.199 119.950 0.070 0.000 2.377 197 F HA 0.296 4.822 4.527 -0.001 0.000 0.328 197 F C 0.782 176.563 175.800 -0.032 0.000 1.094 197 F CA -1.115 56.857 58.000 -0.047 0.000 1.093 197 F CB 0.327 39.352 39.000 0.042 0.000 1.214 197 F HN -0.144 nan 8.300 nan 0.000 0.518 198 E N 0.000 120.292 120.200 0.154 0.000 2.725 198 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 198 E CA 0.000 56.443 56.400 0.072 0.000 0.976 198 E CB 0.000 29.718 29.700 0.030 0.000 0.812 198 E HN 0.000 nan 8.360 nan 0.000 0.440