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 1xbf_1_B DATA FIRST_RESID 4 DATA SEQUENCE VIEYSLKTSN DDQFIDITNL VKKAVDESGV SDGXAVVFCP HTTAGITINE DATA SEQUENCE NADPDVTRDI LVNLDKVFPK VGDYKHVEGN SHAHIKASLX GSSQQIIIEN DATA SEQUENCE GKLKLGTWQG IYFTEFDGPR DRKVFVKIIL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.045 176.094 -0.082 0.000 1.182 4 V CA 0.000 62.257 62.300 -0.071 0.000 1.235 4 V CB 0.000 31.744 31.823 -0.132 0.000 1.184 5 I N 5.410 125.953 120.570 -0.045 0.000 2.385 5 I HA 0.669 4.840 4.170 0.000 0.000 0.294 5 I C -0.079 175.997 176.117 -0.067 0.000 0.988 5 I CA 0.504 61.735 61.300 -0.115 0.000 1.265 5 I CB 1.657 39.556 38.000 -0.167 0.000 1.388 5 I HN 0.773 nan 8.210 nan 0.000 0.480 6 E N 6.602 126.726 120.200 -0.126 0.000 2.176 6 E HA 0.335 4.685 4.350 0.000 0.000 0.267 6 E C -1.718 174.824 176.600 -0.096 0.000 0.893 6 E CA -0.545 55.898 56.400 0.071 0.000 0.761 6 E CB 1.574 31.357 29.700 0.139 0.000 1.133 6 E HN 0.505 nan 8.360 nan 0.000 0.409 7 Y N 0.670 121.053 120.300 0.138 0.000 2.352 7 Y HA 0.254 4.804 4.550 0.000 0.000 0.339 7 Y C 0.269 176.189 175.900 0.033 0.000 0.992 7 Y CA -0.688 57.448 58.100 0.060 0.000 1.100 7 Y CB 1.997 40.474 38.460 0.029 0.000 1.192 7 Y HN 0.349 nan 8.280 nan 0.000 0.458 8 S N 4.454 120.247 115.700 0.155 0.000 2.499 8 S HA 0.635 5.105 4.470 0.000 0.000 0.279 8 S C -0.680 173.917 174.600 -0.006 0.000 1.219 8 S CA -0.665 57.574 58.200 0.065 0.000 1.062 8 S CB 0.285 63.514 63.200 0.048 0.000 0.978 8 S HN 0.425 nan 8.310 nan 0.000 0.489 9 L N 2.872 124.032 121.223 -0.106 0.000 2.401 9 L HA 0.577 4.917 4.340 0.000 0.000 0.266 9 L C -0.741 176.014 176.870 -0.192 0.000 0.991 9 L CA -0.992 53.724 54.840 -0.206 0.000 0.818 9 L CB 1.884 43.673 42.059 -0.449 0.000 1.321 9 L HN 0.350 nan 8.230 nan 0.000 0.413 10 K N 1.761 122.074 120.400 -0.146 0.000 2.449 10 K HA 0.354 4.674 4.320 0.000 0.000 0.257 10 K C -0.290 176.240 176.600 -0.117 0.000 0.989 10 K CA -0.400 55.821 56.287 -0.109 0.000 0.916 10 K CB 1.455 33.918 32.500 -0.062 0.000 1.136 10 K HN 0.612 nan 8.250 nan 0.000 0.439 11 T N -1.091 113.385 114.554 -0.129 0.000 2.899 11 T HA 0.281 4.631 4.350 0.000 0.000 0.295 11 T C 0.769 175.439 174.700 -0.050 0.000 1.033 11 T CA -0.497 61.546 62.100 -0.096 0.000 1.084 11 T CB 1.436 70.252 68.868 -0.085 0.000 0.979 11 T HN 0.256 nan 8.240 nan 0.000 0.532 12 S N 1.252 116.933 115.700 -0.031 0.000 2.583 12 S HA 0.166 4.637 4.470 0.000 0.000 0.203 12 S C 0.923 175.521 174.600 -0.003 0.000 0.952 12 S CA -0.341 57.850 58.200 -0.015 0.000 0.887 12 S CB -0.497 62.697 63.200 -0.010 0.000 0.857 12 S HN 0.861 nan 8.310 nan 0.000 0.611 13 N N 1.163 119.866 118.700 0.005 0.000 2.482 13 N HA -0.000 4.740 4.740 0.000 0.000 0.260 13 N C 0.029 175.554 175.510 0.024 0.000 1.236 13 N CA 0.088 53.148 53.050 0.016 0.000 0.938 13 N CB 0.813 39.313 38.487 0.021 0.000 1.128 13 N HN 0.235 nan 8.380 nan 0.000 0.448 14 D N -0.136 120.288 120.400 0.040 0.000 2.182 14 D HA -0.182 4.458 4.640 0.000 0.000 0.201 14 D C -0.342 176.006 176.300 0.080 0.000 0.986 14 D CA 1.297 55.334 54.000 0.062 0.000 0.847 14 D CB -0.068 40.783 40.800 0.085 0.000 0.942 14 D HN 0.536 nan 8.370 nan 0.000 0.467 15 D N -0.337 120.112 120.400 0.082 0.000 2.855 15 D HA 0.246 4.886 4.640 0.000 0.000 0.241 15 D C -0.774 175.563 176.300 0.061 0.000 1.277 15 D CA -0.793 53.262 54.000 0.092 0.000 0.918 15 D CB 1.497 42.432 40.800 0.226 0.000 1.462 15 D HN 0.430 nan 8.370 nan 0.000 0.559 16 Q N 0.322 120.137 119.800 0.025 0.000 2.578 16 Q HA 0.467 4.808 4.340 0.000 0.000 0.284 16 Q C -1.900 174.198 176.000 0.163 0.000 0.960 16 Q CA -0.982 54.873 55.803 0.086 0.000 0.809 16 Q CB 1.046 29.815 28.738 0.051 0.000 1.462 16 Q HN 0.212 nan 8.270 nan 0.000 0.392 17 F N 1.786 121.651 119.950 -0.142 0.000 2.404 17 F HA 0.469 4.996 4.527 0.000 0.000 0.354 17 F C -0.301 175.523 175.800 0.040 0.000 1.122 17 F CA -1.238 56.667 58.000 -0.157 0.000 1.080 17 F CB 1.254 39.975 39.000 -0.464 0.000 1.131 17 F HN 0.425 nan 8.300 nan 0.000 0.471 18 I N 3.686 124.410 120.570 0.257 0.000 2.330 18 I HA 0.124 4.294 4.170 0.000 0.000 0.289 18 I C 0.055 176.353 176.117 0.302 0.000 1.001 18 I CA -0.705 60.730 61.300 0.226 0.000 1.193 18 I CB 1.098 39.147 38.000 0.082 0.000 1.345 18 I HN 0.415 nan 8.210 nan 0.000 0.461 19 D N 7.670 128.228 120.400 0.265 0.000 2.338 19 D HA 0.137 4.777 4.640 0.000 0.000 0.255 19 D C 0.864 177.118 176.300 -0.077 0.000 1.237 19 D CA -0.055 53.944 54.000 -0.003 0.000 0.883 19 D CB 0.859 41.644 40.800 -0.025 0.000 1.087 19 D HN 0.577 nan 8.370 nan 0.000 0.485 20 I N 0.735 121.230 120.570 -0.124 0.000 3.927 20 I HA 0.105 4.275 4.170 0.000 0.000 0.332 20 I C 1.165 177.181 176.117 -0.168 0.000 1.485 20 I CA -0.539 60.673 61.300 -0.146 0.000 1.131 20 I CB 0.253 38.180 38.000 -0.121 0.000 1.092 20 I HN 0.007 nan 8.210 nan 0.000 0.410 21 T N 1.543 115.994 114.554 -0.173 0.000 2.665 21 T HA -0.158 4.192 4.350 0.000 0.000 0.268 21 T C 1.697 176.327 174.700 -0.116 0.000 1.035 21 T CA 2.184 64.198 62.100 -0.143 0.000 1.151 21 T CB -0.397 68.381 68.868 -0.151 0.000 0.862 21 T HN 0.472 nan 8.240 nan 0.000 0.438 22 N N 1.073 119.705 118.700 -0.114 0.000 2.166 22 N HA -0.012 4.728 4.740 0.000 0.000 0.186 22 N C 1.736 177.170 175.510 -0.126 0.000 1.019 22 N CA 0.663 53.657 53.050 -0.094 0.000 0.856 22 N CB -0.549 37.893 38.487 -0.075 0.000 0.993 22 N HN 0.183 nan 8.380 nan 0.000 0.426 23 L N 0.840 121.927 121.223 -0.226 0.000 2.042 23 L HA -0.106 4.234 4.340 0.000 0.000 0.210 23 L C 2.267 178.960 176.870 -0.295 0.000 1.076 23 L CA 1.014 55.584 54.840 -0.449 0.000 0.749 23 L CB -0.745 40.847 42.059 -0.779 0.000 0.893 23 L HN -0.048 nan 8.230 nan 0.000 0.432 24 V N -0.918 118.896 119.914 -0.166 0.000 2.358 24 V HA -0.275 3.846 4.120 0.000 0.000 0.246 24 V C 2.428 178.528 176.094 0.010 0.000 1.047 24 V CA 1.513 63.797 62.300 -0.028 0.000 1.035 24 V CB -0.595 31.215 31.823 -0.022 0.000 0.658 24 V HN 0.423 nan 8.190 nan 0.000 0.452 25 K N 0.176 120.563 120.400 -0.021 0.000 2.103 25 K HA -0.243 4.077 4.320 0.000 0.000 0.207 25 K C 2.259 178.872 176.600 0.022 0.000 1.048 25 K CA 1.592 57.877 56.287 -0.004 0.000 0.930 25 K CB -0.195 32.291 32.500 -0.023 0.000 0.716 25 K HN 0.362 nan 8.250 nan 0.000 0.444 26 K N 0.708 121.128 120.400 0.034 0.000 2.097 26 K HA -0.085 4.235 4.320 0.000 0.000 0.205 26 K C 2.064 178.730 176.600 0.111 0.000 1.050 26 K CA 1.009 57.340 56.287 0.073 0.000 0.938 26 K CB -0.018 32.542 32.500 0.100 0.000 0.718 26 K HN 0.117 nan 8.250 nan 0.000 0.442 27 A N 0.523 123.439 122.820 0.160 0.000 1.902 27 A HA -0.104 4.216 4.320 0.000 0.000 0.217 27 A C 2.185 179.819 177.584 0.085 0.000 1.181 27 A CA 1.555 53.686 52.037 0.157 0.000 0.623 27 A CB -0.577 18.556 19.000 0.223 0.000 0.818 27 A HN 0.151 nan 8.150 nan 0.000 0.443 28 V N 0.624 120.578 119.914 0.066 0.000 2.270 28 V HA -0.238 3.883 4.120 0.000 0.000 0.245 28 V C 2.224 178.337 176.094 0.031 0.000 1.043 28 V CA 2.222 64.547 62.300 0.042 0.000 1.014 28 V CB -0.832 31.009 31.823 0.030 0.000 0.645 28 V HN 0.506 nan 8.190 nan 0.000 0.447 29 D N 0.108 120.526 120.400 0.030 0.000 2.092 29 D HA -0.190 4.450 4.640 0.000 0.000 0.193 29 D C 2.163 178.476 176.300 0.022 0.000 0.994 29 D CA 1.523 55.536 54.000 0.022 0.000 0.828 29 D CB -0.212 40.600 40.800 0.020 0.000 0.963 29 D HN 0.564 nan 8.370 nan 0.000 0.450 30 E N 0.418 120.636 120.200 0.030 0.000 2.338 30 E HA -0.098 4.252 4.350 0.000 0.000 0.197 30 E C 2.055 178.664 176.600 0.016 0.000 1.007 30 E CA 0.762 57.176 56.400 0.023 0.000 0.849 30 E CB 0.034 29.752 29.700 0.029 0.000 0.774 30 E HN 0.228 nan 8.360 nan 0.000 0.506 31 S N -0.786 114.925 115.700 0.020 0.000 2.470 31 S HA 0.064 4.534 4.470 0.000 0.000 0.225 31 S C 1.842 176.448 174.600 0.009 0.000 1.006 31 S CA 0.609 58.817 58.200 0.013 0.000 0.934 31 S CB 0.221 63.432 63.200 0.018 0.000 0.778 31 S HN 0.355 nan 8.310 nan 0.000 0.517 32 G N 0.550 109.356 108.800 0.010 0.000 2.212 32 G HA2 -0.275 3.685 3.960 0.000 0.000 0.266 32 G HA3 -0.275 3.685 3.960 0.000 0.000 0.266 32 G C 0.181 175.085 174.900 0.006 0.000 0.978 32 G CA 0.190 45.294 45.100 0.006 0.000 0.632 32 G HN 0.770 nan 8.290 nan 0.000 0.537 33 V N 1.944 121.863 119.914 0.008 0.000 2.599 33 V HA 0.333 4.453 4.120 0.000 0.000 0.300 33 V C 1.795 177.893 176.094 0.007 0.000 1.034 33 V CA 1.260 63.565 62.300 0.007 0.000 1.115 33 V CB 1.365 33.194 31.823 0.010 0.000 0.934 33 V HN 0.876 nan 8.190 nan 0.000 0.485 34 S N 2.340 118.042 115.700 0.005 0.000 2.452 34 S HA 0.132 4.602 4.470 0.000 0.000 0.225 34 S C 0.382 174.985 174.600 0.004 0.000 1.057 34 S CA -0.025 58.177 58.200 0.004 0.000 0.949 34 S CB 0.356 63.557 63.200 0.002 0.000 0.836 34 S HN 0.758 nan 8.310 nan 0.000 0.518 35 D N 0.629 121.032 120.400 0.005 0.000 2.629 35 D HA 0.648 5.288 4.640 0.000 0.000 0.250 35 D C -0.299 176.005 176.300 0.007 0.000 1.126 35 D CA -0.065 53.938 54.000 0.005 0.000 0.852 35 D CB 1.878 42.681 40.800 0.004 0.000 1.335 35 D HN 0.542 nan 8.370 nan 0.000 0.518 39 V N 2.809 122.775 119.914 0.088 0.000 2.384 39 V HA 0.522 4.642 4.120 0.000 0.000 0.287 39 V C -0.141 176.049 176.094 0.160 0.000 1.020 39 V CA -0.571 61.798 62.300 0.114 0.000 0.850 39 V CB 1.548 33.439 31.823 0.114 0.000 0.987 39 V HN 0.751 nan 8.190 nan 0.000 0.436 40 V N 6.146 126.154 119.914 0.157 0.000 2.347 40 V HA 0.475 4.595 4.120 0.000 0.000 0.280 40 V C -0.595 175.629 176.094 0.218 0.000 1.021 40 V CA -0.455 61.953 62.300 0.179 0.000 0.847 40 V CB 1.301 33.187 31.823 0.104 0.000 0.990 40 V HN 0.700 nan 8.190 nan 0.000 0.444 41 F N 5.357 125.366 119.950 0.099 0.000 2.520 41 F HA 0.622 5.149 4.527 0.000 0.000 0.322 41 F C -0.125 175.627 175.800 -0.080 0.000 1.103 41 F CA -0.792 57.235 58.000 0.044 0.000 0.926 41 F CB 1.400 40.483 39.000 0.138 0.000 1.154 41 F HN 0.552 nan 8.300 nan 0.000 0.453 42 C N 9.485 128.417 119.300 -0.613 0.000 2.239 42 C HA 0.525 4.985 4.460 0.000 0.000 0.325 42 C C -1.729 172.918 174.990 -0.572 0.000 1.231 42 C CA -2.015 56.754 59.018 -0.415 0.000 1.652 42 C CB 0.204 27.696 27.740 -0.413 0.000 2.284 42 C HN 0.691 nan 8.230 nan 0.000 0.499 43 P HA 0.148 nan 4.420 nan 0.000 0.249 43 P C -0.609 176.431 177.300 -0.434 0.000 1.593 43 P CA 0.490 63.452 63.100 -0.230 0.000 0.896 43 P CB -0.397 31.116 31.700 -0.311 0.000 1.581 44 H N -1.366 117.632 119.070 -0.121 0.000 2.679 44 H HA 0.329 4.886 4.556 0.000 0.000 0.367 44 H C 1.361 176.620 175.328 -0.114 0.000 1.162 44 H CA -0.410 55.592 56.048 -0.076 0.000 1.181 44 H CB 1.443 31.173 29.762 -0.054 0.000 1.693 44 H HN -0.211 nan 8.280 nan 0.000 0.538 45 T N -2.836 111.748 114.554 0.050 0.000 3.086 45 T HA -0.007 4.343 4.350 0.000 0.000 0.250 45 T C 0.906 175.521 174.700 -0.141 0.000 1.074 45 T CA 0.587 62.695 62.100 0.013 0.000 0.988 45 T CB -0.214 68.746 68.868 0.152 0.000 0.988 45 T HN 0.712 nan 8.240 nan 0.000 0.530 46 T N -1.358 113.086 114.554 -0.183 0.000 3.288 46 T HA 0.764 5.114 4.350 0.000 0.000 0.293 46 T C 0.145 174.788 174.700 -0.094 0.000 1.008 46 T CA -0.108 61.832 62.100 -0.267 0.000 0.929 46 T CB 0.272 68.919 68.868 -0.368 0.000 1.152 46 T HN 0.559 nan 8.240 nan 0.000 0.517 47 A N -0.404 122.340 122.820 -0.127 0.000 2.593 47 A HA 1.026 5.346 4.320 0.000 0.000 0.290 47 A C -0.168 177.191 177.584 -0.375 0.000 1.126 47 A CA -0.467 51.373 52.037 -0.328 0.000 0.695 47 A CB 1.325 20.003 19.000 -0.537 0.000 1.290 47 A HN 0.794 nan 8.150 nan 0.000 0.414 48 G N -0.894 107.542 108.800 -0.607 0.000 2.706 48 G HA2 0.592 4.552 3.960 0.000 0.000 0.307 48 G HA3 0.592 4.552 3.960 0.000 0.000 0.307 48 G C -1.868 172.687 174.900 -0.576 0.000 1.307 48 G CA -0.448 44.372 45.100 -0.467 0.000 0.790 48 G HN 0.670 nan 8.290 nan 0.000 0.503 49 I N 0.539 120.897 120.570 -0.353 0.000 2.533 49 I HA 0.659 4.830 4.170 0.000 0.000 0.290 49 I C -0.226 175.799 176.117 -0.154 0.000 1.056 49 I CA -0.400 60.746 61.300 -0.257 0.000 1.057 49 I CB 1.369 39.270 38.000 -0.166 0.000 1.240 49 I HN 0.581 nan 8.210 nan 0.000 0.423 50 T N 6.334 120.822 114.554 -0.110 0.000 2.841 50 T HA 0.769 5.119 4.350 0.000 0.000 0.296 50 T C -1.271 173.491 174.700 0.103 0.000 1.166 50 T CA -0.380 61.719 62.100 -0.001 0.000 1.007 50 T CB 1.728 70.605 68.868 0.016 0.000 1.253 50 T HN 0.337 nan 8.240 nan 0.000 0.511 51 I N 3.230 123.888 120.570 0.146 0.000 2.498 51 I HA 0.551 4.722 4.170 0.000 0.000 0.290 51 I C -0.074 176.197 176.117 0.257 0.000 1.032 51 I CA -0.783 60.620 61.300 0.172 0.000 1.073 51 I CB 1.907 39.960 38.000 0.089 0.000 1.251 51 I HN 0.545 nan 8.210 nan 0.000 0.426 52 N N 2.815 121.739 118.700 0.373 0.000 3.449 52 N HA 0.100 4.840 4.740 0.000 0.000 0.312 52 N C -1.252 174.498 175.510 0.400 0.000 1.557 52 N CA -0.598 52.665 53.050 0.356 0.000 0.864 52 N CB 1.443 40.136 38.487 0.344 0.000 1.799 52 N HN 0.551 nan 8.380 nan 0.000 0.554 53 E N 0.831 121.210 120.200 0.298 0.000 2.765 53 E HA -0.088 4.263 4.350 0.000 0.000 0.256 53 E C 0.540 177.363 176.600 0.372 0.000 0.935 53 E CA 0.578 57.137 56.400 0.266 0.000 0.954 53 E CB 0.080 29.853 29.700 0.121 0.000 0.908 53 E HN 0.481 nan 8.360 nan 0.000 0.500 54 N N 3.761 122.657 118.700 0.327 0.000 2.205 54 N HA 0.114 4.855 4.740 0.000 0.000 0.201 54 N C 0.401 176.059 175.510 0.246 0.000 1.128 54 N CA 0.547 53.765 53.050 0.281 0.000 0.867 54 N CB 0.464 39.036 38.487 0.142 0.000 0.996 54 N HN 0.301 nan 8.380 nan 0.000 0.503 55 A N 0.404 123.373 122.820 0.249 0.000 2.050 55 A HA 0.133 4.453 4.320 0.000 0.000 0.214 55 A C 0.291 177.935 177.584 0.101 0.000 1.577 55 A CA 0.377 52.534 52.037 0.200 0.000 0.752 55 A CB -0.581 18.590 19.000 0.285 0.000 1.220 55 A HN 0.249 nan 8.150 nan 0.000 0.543 56 D N 1.183 121.604 120.400 0.035 0.000 2.359 56 D HA 0.209 4.849 4.640 0.000 0.000 0.250 56 D C -1.430 174.867 176.300 -0.006 0.000 1.264 56 D CA -2.022 51.973 54.000 -0.009 0.000 0.911 56 D CB 0.960 41.720 40.800 -0.066 0.000 1.056 56 D HN 0.110 nan 8.370 nan 0.000 0.499 57 P HA -0.162 nan 4.420 nan 0.000 0.222 57 P C 0.535 177.797 177.300 -0.064 0.000 1.142 57 P CA 0.739 63.829 63.100 -0.017 0.000 0.788 57 P CB 0.468 32.167 31.700 -0.001 0.000 0.767 58 D N -0.197 120.167 120.400 -0.060 0.000 2.178 58 D HA -0.085 4.555 4.640 0.000 0.000 0.201 58 D C 2.105 178.342 176.300 -0.106 0.000 0.980 58 D CA 0.831 54.785 54.000 -0.076 0.000 0.842 58 D CB -0.355 40.408 40.800 -0.063 0.000 0.948 58 D HN 0.073 nan 8.370 nan 0.000 0.472 59 V N 1.596 121.447 119.914 -0.106 0.000 2.261 59 V HA -0.266 3.854 4.120 0.000 0.000 0.246 59 V C 2.856 178.814 176.094 -0.226 0.000 1.047 59 V CA 2.373 64.597 62.300 -0.127 0.000 1.015 59 V CB -1.160 30.613 31.823 -0.084 0.000 0.642 59 V HN 0.359 nan 8.190 nan 0.000 0.446 60 T N -1.169 113.195 114.554 -0.316 0.000 2.833 60 T HA -0.265 4.085 4.350 0.000 0.000 0.269 60 T C 1.997 176.354 174.700 -0.571 0.000 1.054 60 T CA 1.469 63.172 62.100 -0.661 0.000 1.135 60 T CB -0.410 68.011 68.868 -0.744 0.000 0.869 60 T HN 0.343 nan 8.240 nan 0.000 0.466 61 R N 1.450 121.761 120.500 -0.314 0.000 2.073 61 R HA -0.131 4.209 4.340 0.000 0.000 0.234 61 R C 1.782 177.975 176.300 -0.178 0.000 1.134 61 R CA 1.997 57.970 56.100 -0.210 0.000 0.952 61 R CB -0.667 29.558 30.300 -0.127 0.000 0.850 61 R HN 0.460 nan 8.270 nan 0.000 0.433 62 D N 0.433 120.737 120.400 -0.161 0.000 2.178 62 D HA -0.135 4.505 4.640 0.000 0.000 0.201 62 D C 2.018 178.251 176.300 -0.112 0.000 0.980 62 D CA 1.035 54.967 54.000 -0.113 0.000 0.842 62 D CB -0.103 40.641 40.800 -0.093 0.000 0.948 62 D HN 0.352 nan 8.370 nan 0.000 0.472 63 I N 0.662 121.121 120.570 -0.185 0.000 2.163 63 I HA -0.221 3.949 4.170 0.000 0.000 0.240 63 I C 2.521 178.600 176.117 -0.063 0.000 1.081 63 I CA 0.651 61.867 61.300 -0.139 0.000 1.353 63 I CB -0.167 37.680 38.000 -0.255 0.000 1.054 63 I HN -0.056 nan 8.210 nan 0.000 0.407 64 L N -0.003 121.138 121.223 -0.137 0.000 2.042 64 L HA -0.218 4.122 4.340 0.000 0.000 0.210 64 L C 2.602 179.505 176.870 0.055 0.000 1.076 64 L CA 1.144 56.009 54.840 0.041 0.000 0.749 64 L CB -0.586 41.470 42.059 -0.005 0.000 0.893 64 L HN 0.099 nan 8.230 nan 0.000 0.432 65 V N 0.012 119.922 119.914 -0.008 0.000 2.295 65 V HA -0.262 3.858 4.120 0.000 0.000 0.246 65 V C 2.219 178.319 176.094 0.009 0.000 1.049 65 V CA 1.803 64.103 62.300 0.000 0.000 1.024 65 V CB -0.613 31.195 31.823 -0.026 0.000 0.648 65 V HN 0.495 nan 8.190 nan 0.000 0.447 66 N N 0.023 118.724 118.700 0.001 0.000 2.188 66 N HA -0.061 4.679 4.740 0.000 0.000 0.184 66 N C 1.811 177.341 175.510 0.034 0.000 1.018 66 N CA 1.177 54.229 53.050 0.004 0.000 0.858 66 N CB -0.274 38.210 38.487 -0.004 0.000 0.989 66 N HN 0.389 nan 8.380 nan 0.000 0.426 67 L N 0.698 121.968 121.223 0.080 0.000 2.046 67 L HA -0.183 4.157 4.340 0.000 0.000 0.208 67 L C 2.118 179.083 176.870 0.158 0.000 1.077 67 L CA 1.271 56.199 54.840 0.146 0.000 0.747 67 L CB -0.387 41.758 42.059 0.145 0.000 0.896 67 L HN 0.109 nan 8.230 nan 0.000 0.432 68 D N 0.178 120.647 120.400 0.115 0.000 2.117 68 D HA -0.253 4.388 4.640 0.000 0.000 0.197 68 D C 2.211 178.543 176.300 0.053 0.000 0.987 68 D CA 1.326 55.386 54.000 0.100 0.000 0.829 68 D CB 0.082 40.925 40.800 0.072 0.000 0.961 68 D HN 0.054 nan 8.370 nan 0.000 0.460 69 K N -0.233 120.174 120.400 0.012 0.000 2.057 69 K HA -0.111 4.209 4.320 0.000 0.000 0.207 69 K C 1.922 178.470 176.600 -0.086 0.000 1.049 69 K CA 1.308 57.577 56.287 -0.030 0.000 0.931 69 K CB -0.028 32.449 32.500 -0.038 0.000 0.714 69 K HN 0.079 nan 8.250 nan 0.000 0.440 70 V N 0.424 120.249 119.914 -0.149 0.000 2.548 70 V HA -0.094 4.026 4.120 0.000 0.000 0.249 70 V C 0.452 176.162 176.094 -0.638 0.000 1.055 70 V CA 1.131 63.184 62.300 -0.412 0.000 1.065 70 V CB -0.252 31.259 31.823 -0.520 0.000 0.681 70 V HN 0.157 nan 8.190 nan 0.000 0.462 71 F N 1.470 121.448 119.950 0.047 0.000 2.660 71 F HA 0.432 4.959 4.527 0.000 0.000 0.352 71 F C -2.271 173.609 175.800 0.132 0.000 1.257 71 F CA -3.087 54.979 58.000 0.109 0.000 1.200 71 F CB 0.576 39.627 39.000 0.084 0.000 1.473 71 F HN 0.016 nan 8.300 nan 0.000 0.561 72 P HA 0.066 nan 4.420 nan 0.000 0.270 72 P C 0.410 177.794 177.300 0.140 0.000 1.223 72 P CA -0.147 63.032 63.100 0.131 0.000 0.785 72 P CB 1.412 33.156 31.700 0.073 0.000 0.923 73 K N 0.137 120.464 120.400 -0.122 0.000 2.103 73 K HA -0.021 4.299 4.320 0.000 0.000 0.207 73 K C 0.550 177.167 176.600 0.029 0.000 1.048 73 K CA 1.080 57.136 56.287 -0.386 0.000 0.930 73 K CB -0.200 32.066 32.500 -0.391 0.000 0.716 73 K HN 0.298 nan 8.250 nan 0.000 0.444 74 V N -0.017 119.982 119.914 0.141 0.000 2.513 74 V HA 0.641 4.761 4.120 0.000 0.000 0.299 74 V C 0.379 176.584 176.094 0.184 0.000 1.035 74 V CA -0.396 62.026 62.300 0.204 0.000 0.889 74 V CB 1.483 33.355 31.823 0.082 0.000 0.988 74 V HN 0.515 nan 8.190 nan 0.000 0.440 75 G N 2.900 111.755 108.800 0.092 0.000 2.392 75 G HA2 0.188 4.148 3.960 0.000 0.000 0.260 75 G HA3 0.188 4.148 3.960 0.000 0.000 0.260 75 G C -1.379 173.258 174.900 -0.438 0.000 1.226 75 G CA -0.486 44.463 45.100 -0.251 0.000 0.913 75 G HN 0.507 nan 8.290 nan 0.000 0.483 76 D N 0.784 120.835 120.400 -0.582 0.000 2.541 76 D HA 0.411 5.051 4.640 0.000 0.000 0.231 76 D C -1.100 174.940 176.300 -0.432 0.000 1.163 76 D CA 0.208 53.982 54.000 -0.378 0.000 1.077 76 D CB -0.695 39.961 40.800 -0.239 0.000 1.110 76 D HN 0.227 nan 8.370 nan 0.000 0.499 77 Y N 1.552 121.891 120.300 0.065 0.000 2.373 77 Y HA 0.299 4.850 4.550 0.000 0.000 0.336 77 Y C 1.196 177.140 175.900 0.073 0.000 0.979 77 Y CA -1.074 57.074 58.100 0.081 0.000 1.080 77 Y CB 1.912 40.438 38.460 0.110 0.000 1.190 77 Y HN -0.084 nan 8.280 nan 0.000 0.446 78 K N 0.287 120.825 120.400 0.230 0.000 2.284 78 K HA -0.020 4.300 4.320 0.000 0.000 0.198 78 K C 0.328 177.036 176.600 0.180 0.000 1.048 78 K CA 0.235 56.615 56.287 0.155 0.000 0.987 78 K CB 0.066 32.629 32.500 0.104 0.000 0.800 78 K HN 0.752 nan 8.250 nan 0.000 0.486 79 H N 2.396 121.513 119.070 0.079 0.000 3.145 79 H HA -0.011 4.545 4.556 0.000 0.000 0.288 79 H C 1.366 176.724 175.328 0.051 0.000 0.969 79 H CA -0.333 55.735 56.048 0.035 0.000 1.444 79 H CB 0.889 30.645 29.762 -0.011 0.000 1.500 79 H HN -0.112 nan 8.280 nan 0.000 0.552 80 V N 1.789 121.641 119.914 -0.104 0.000 2.867 80 V HA -0.173 3.947 4.120 0.000 0.000 0.260 80 V C 1.447 177.390 176.094 -0.252 0.000 1.099 80 V CA 1.718 63.935 62.300 -0.138 0.000 1.122 80 V CB -0.350 31.442 31.823 -0.053 0.000 0.708 80 V HN 0.746 nan 8.190 nan 0.000 0.490 81 E N 1.231 121.081 120.200 -0.583 0.000 2.347 81 E HA 0.161 4.511 4.350 0.000 0.000 0.196 81 E C 1.765 178.258 176.600 -0.179 0.000 1.008 81 E CA 0.567 56.753 56.400 -0.356 0.000 0.852 81 E CB -0.331 29.139 29.700 -0.384 0.000 0.783 81 E HN 0.879 nan 8.360 nan 0.000 0.505 82 G N 2.542 111.247 108.800 -0.159 0.000 2.160 82 G HA2 -0.293 3.667 3.960 0.000 0.000 0.251 82 G HA3 -0.293 3.667 3.960 0.000 0.000 0.251 82 G C 0.275 175.206 174.900 0.051 0.000 1.008 82 G CA 0.666 45.759 45.100 -0.012 0.000 0.724 82 G HN 0.419 nan 8.290 nan 0.000 0.514 83 N N -1.098 117.609 118.700 0.012 0.000 2.291 83 N HA 0.298 5.038 4.740 0.000 0.000 0.244 83 N C 1.269 176.701 175.510 -0.130 0.000 1.216 83 N CA 0.593 53.606 53.050 -0.062 0.000 0.879 83 N CB 0.165 38.609 38.487 -0.071 0.000 1.167 83 N HN 0.061 nan 8.380 nan 0.000 0.515 84 S N 0.753 116.412 115.700 -0.069 0.000 2.399 84 S HA -0.181 4.290 4.470 0.000 0.000 0.231 84 S C 1.587 175.990 174.600 -0.330 0.000 1.022 84 S CA 1.187 59.319 58.200 -0.114 0.000 0.983 84 S CB -0.574 62.492 63.200 -0.222 0.000 0.803 84 S HN 0.726 nan 8.310 nan 0.000 0.480 85 H N 0.825 119.615 119.070 -0.468 0.000 2.421 85 H HA 0.085 4.641 4.556 0.000 0.000 0.298 85 H C 2.130 177.320 175.328 -0.231 0.000 1.087 85 H CA 1.335 57.213 56.048 -0.282 0.000 1.330 85 H CB -0.777 28.894 29.762 -0.151 0.000 1.388 85 H HN 0.405 nan 8.280 nan 0.000 0.526 86 A N 1.434 123.701 122.820 -0.922 0.000 1.897 86 A HA -0.131 4.189 4.320 0.000 0.000 0.215 86 A C 2.067 179.406 177.584 -0.409 0.000 1.181 86 A CA 1.183 52.869 52.037 -0.585 0.000 0.620 86 A CB -0.877 17.796 19.000 -0.545 0.000 0.821 86 A HN 0.540 nan 8.150 nan 0.000 0.443 87 H N -0.271 118.616 119.070 -0.305 0.000 2.387 87 H HA -0.029 4.527 4.556 0.000 0.000 0.299 87 H C 1.872 177.039 175.328 -0.270 0.000 1.090 87 H CA 1.886 57.801 56.048 -0.222 0.000 1.332 87 H CB -0.145 29.506 29.762 -0.184 0.000 1.386 87 H HN 0.469 nan 8.280 nan 0.000 0.516 88 I N 0.572 121.006 120.570 -0.227 0.000 2.163 88 I HA -0.249 3.921 4.170 0.000 0.000 0.240 88 I C 2.019 177.845 176.117 -0.484 0.000 1.081 88 I CA 1.339 62.412 61.300 -0.378 0.000 1.353 88 I CB -0.194 37.458 38.000 -0.580 0.000 1.054 88 I HN 0.203 nan 8.210 nan 0.000 0.407 89 K N 1.051 121.080 120.400 -0.618 0.000 2.152 89 K HA -0.145 4.175 4.320 0.000 0.000 0.206 89 K C 2.244 178.492 176.600 -0.587 0.000 1.048 89 K CA 1.435 57.222 56.287 -0.833 0.000 0.933 89 K CB -0.297 31.216 32.500 -1.643 0.000 0.721 89 K HN 0.327 nan 8.250 nan 0.000 0.447 90 A N 1.164 123.776 122.820 -0.347 0.000 1.877 90 A HA -0.160 4.160 4.320 0.000 0.000 0.216 90 A C 2.254 179.771 177.584 -0.112 0.000 1.186 90 A CA 1.852 53.843 52.037 -0.077 0.000 0.620 90 A CB -0.572 18.384 19.000 -0.074 0.000 0.822 90 A HN 0.169 nan 8.150 nan 0.000 0.443 91 S N -0.525 115.090 115.700 -0.142 0.000 2.402 91 S HA 0.072 4.542 4.470 0.000 0.000 0.229 91 S C 0.992 175.530 174.600 -0.104 0.000 1.021 91 S CA 0.299 58.431 58.200 -0.112 0.000 0.974 91 S CB -0.466 62.670 63.200 -0.108 0.000 0.800 91 S HN 0.437 nan 8.310 nan 0.000 0.484 95 S N -1.117 114.459 115.700 -0.206 0.000 2.527 95 S HA 0.423 4.893 4.470 0.000 0.000 0.222 95 S C 1.091 175.392 174.600 -0.497 0.000 0.985 95 S CA 1.080 59.037 58.200 -0.406 0.000 0.921 95 S CB -0.221 62.724 63.200 -0.424 0.000 0.772 95 S HN 2.110 nan 8.310 nan 0.000 0.529 96 S N -0.618 114.952 115.700 -0.217 0.000 2.615 96 S HA 0.670 5.140 4.470 0.000 0.000 0.268 96 S C -2.155 172.437 174.600 -0.013 0.000 1.146 96 S CA -0.967 57.182 58.200 -0.084 0.000 0.818 96 S CB 1.470 64.738 63.200 0.114 0.000 1.111 96 S HN 0.126 nan 8.310 nan 0.000 0.465 97 Q N 0.685 120.501 119.800 0.027 0.000 2.462 97 Q HA 0.484 4.824 4.340 0.000 0.000 0.285 97 Q C -1.580 174.453 176.000 0.055 0.000 1.035 97 Q CA -0.586 55.237 55.803 0.032 0.000 0.799 97 Q CB 2.237 30.985 28.738 0.016 0.000 1.452 97 Q HN 0.933 nan 8.270 nan 0.000 0.404 98 Q N 0.214 120.043 119.800 0.049 0.000 2.397 98 Q HA 0.818 5.159 4.340 0.000 0.000 0.275 98 Q C -1.185 174.838 176.000 0.038 0.000 1.090 98 Q CA -0.906 54.928 55.803 0.051 0.000 0.809 98 Q CB 1.888 30.659 28.738 0.055 0.000 1.362 98 Q HN 0.443 nan 8.270 nan 0.000 0.431 99 I N 1.773 122.365 120.570 0.035 0.000 2.545 99 I HA 0.381 4.551 4.170 0.000 0.000 0.292 99 I C -0.370 175.761 176.117 0.023 0.000 1.040 99 I CA -0.720 60.595 61.300 0.025 0.000 1.068 99 I CB 1.942 39.953 38.000 0.018 0.000 1.251 99 I HN 0.673 nan 8.210 nan 0.000 0.424 100 I N 5.593 126.174 120.570 0.018 0.000 2.634 100 I HA 0.169 4.339 4.170 0.000 0.000 0.284 100 I C -0.218 175.906 176.117 0.012 0.000 1.124 100 I CA 0.202 61.511 61.300 0.015 0.000 1.417 100 I CB 0.395 38.402 38.000 0.013 0.000 1.396 100 I HN 0.347 nan 8.210 nan 0.000 0.571 101 I N 6.197 126.774 120.570 0.012 0.000 2.339 101 I HA 0.321 4.491 4.170 0.000 0.000 0.290 101 I C -0.132 175.988 176.117 0.006 0.000 0.994 101 I CA -0.258 61.047 61.300 0.009 0.000 1.191 101 I CB 1.200 39.208 38.000 0.013 0.000 1.343 101 I HN 0.606 nan 8.210 nan 0.000 0.458 102 E N 6.835 127.036 120.200 0.002 0.000 2.260 102 E HA 0.319 4.670 4.350 0.000 0.000 0.266 102 E C -0.699 175.900 176.600 -0.002 0.000 0.887 102 E CA -0.512 55.888 56.400 0.001 0.000 0.777 102 E CB 1.022 30.722 29.700 -0.001 0.000 1.205 102 E HN 0.699 nan 8.360 nan 0.000 0.414 103 N N 3.197 121.897 118.700 -0.001 0.000 2.758 103 N HA -0.245 4.495 4.740 0.000 0.000 0.248 103 N C 0.577 176.085 175.510 -0.003 0.000 1.076 103 N CA 0.295 53.343 53.050 -0.003 0.000 0.696 103 N CB -0.972 37.512 38.487 -0.005 0.000 0.979 103 N HN 0.935 nan 8.380 nan 0.000 0.550 104 G N -0.717 108.083 108.800 -0.000 0.000 2.196 104 G HA2 -0.378 3.583 3.960 0.000 0.000 0.268 104 G HA3 -0.378 3.583 3.960 0.000 0.000 0.268 104 G C 0.008 174.908 174.900 0.000 0.000 0.975 104 G CA 1.260 46.360 45.100 0.001 0.000 0.648 104 G HN 0.504 nan 8.290 nan 0.000 0.538 105 K N -0.617 119.782 120.400 -0.003 0.000 2.385 105 K HA 0.625 4.946 4.320 0.000 0.000 0.248 105 K C 0.314 176.910 176.600 -0.007 0.000 0.955 105 K CA -1.090 55.193 56.287 -0.007 0.000 0.816 105 K CB 1.731 34.223 32.500 -0.013 0.000 1.250 105 K HN 0.078 nan 8.250 nan 0.000 0.434 106 L N 2.440 123.657 121.223 -0.009 0.000 2.477 106 L HA 0.107 4.447 4.340 0.000 0.000 0.272 106 L C 0.618 177.480 176.870 -0.014 0.000 1.157 106 L CA 0.122 54.957 54.840 -0.009 0.000 0.889 106 L CB 0.038 42.089 42.059 -0.014 0.000 1.158 106 L HN 0.415 nan 8.230 nan 0.000 0.473 107 K N 5.387 125.783 120.400 -0.008 0.000 2.111 107 K HA 0.354 4.674 4.320 0.000 0.000 0.249 107 K C -0.819 175.775 176.600 -0.010 0.000 1.157 107 K CA -0.153 56.128 56.287 -0.010 0.000 1.048 107 K CB -0.058 32.440 32.500 -0.003 0.000 1.498 107 K HN 0.490 nan 8.250 nan 0.000 0.344 108 L N 1.382 122.593 121.223 -0.020 0.000 2.322 108 L HA 0.503 4.843 4.340 0.000 0.000 0.269 108 L C 0.899 177.750 176.870 -0.032 0.000 1.012 108 L CA -1.188 53.641 54.840 -0.019 0.000 0.815 108 L CB 1.735 43.779 42.059 -0.026 0.000 1.295 108 L HN 0.468 nan 8.230 nan 0.000 0.438 109 G N -0.764 108.026 108.800 -0.016 0.000 2.606 109 G HA2 0.259 4.219 3.960 0.000 0.000 0.252 109 G HA3 0.259 4.219 3.960 0.000 0.000 0.252 109 G C 1.075 175.908 174.900 -0.112 0.000 1.206 109 G CA 0.300 45.381 45.100 -0.033 0.000 0.861 109 G HN 0.798 nan 8.290 nan 0.000 0.561 110 T N -2.326 112.081 114.554 -0.245 0.000 2.737 110 T HA -0.227 4.124 4.350 0.000 0.000 0.269 110 T C 1.543 175.894 174.700 -0.581 0.000 1.040 110 T CA 1.720 63.509 62.100 -0.519 0.000 1.142 110 T CB -0.292 68.076 68.868 -0.833 0.000 0.861 110 T HN 0.598 nan 8.240 nan 0.000 0.456 111 W N 1.915 123.228 121.300 0.022 0.000 3.316 111 W HA 0.419 5.079 4.660 0.000 0.000 0.327 111 W C 0.823 177.367 176.519 0.042 0.000 1.232 111 W CA -1.053 56.312 57.345 0.032 0.000 1.805 111 W CB 0.012 29.495 29.460 0.038 0.000 1.090 111 W HN 0.211 nan 8.180 nan 0.000 0.654 112 Q N 0.928 120.819 119.800 0.152 0.000 2.279 112 Q HA 0.481 4.822 4.340 0.000 0.000 0.256 112 Q C 0.327 176.345 176.000 0.029 0.000 0.937 112 Q CA -0.166 55.704 55.803 0.111 0.000 0.933 112 Q CB 1.443 30.223 28.738 0.070 0.000 1.189 112 Q HN 0.103 nan 8.270 nan 0.000 0.417 113 G N 2.380 111.174 108.800 -0.010 0.000 2.524 113 G HA2 0.593 4.553 3.960 0.000 0.000 0.310 113 G HA3 0.593 4.553 3.960 0.000 0.000 0.310 113 G C -0.787 173.901 174.900 -0.354 0.000 1.279 113 G CA -0.688 44.274 45.100 -0.231 0.000 0.974 113 G HN 0.546 nan 8.290 nan 0.000 0.484 114 I N 1.096 121.456 120.570 -0.351 0.000 2.342 114 I HA 0.305 4.475 4.170 0.000 0.000 0.291 114 I C -0.849 175.049 176.117 -0.366 0.000 1.010 114 I CA -0.475 60.682 61.300 -0.238 0.000 1.308 114 I CB 0.938 38.865 38.000 -0.121 0.000 1.400 114 I HN 0.320 nan 8.210 nan 0.000 0.488 115 Y N 5.423 125.702 120.300 -0.035 0.000 2.446 115 Y HA 0.392 4.942 4.550 0.000 0.000 0.345 115 Y C -0.432 175.361 175.900 -0.177 0.000 0.984 115 Y CA -0.876 57.167 58.100 -0.095 0.000 1.058 115 Y CB 1.774 40.133 38.460 -0.168 0.000 1.220 115 Y HN 0.367 nan 8.280 nan 0.000 0.455 116 F N 3.292 123.181 119.950 -0.101 0.000 2.405 116 F HA 0.418 4.945 4.527 0.001 0.000 0.355 116 F C 0.225 175.790 175.800 -0.392 0.000 1.121 116 F CA -0.810 57.062 58.000 -0.213 0.000 1.112 116 F CB 0.825 39.728 39.000 -0.161 0.000 1.126 116 F HN 0.467 nan 8.300 nan 0.000 0.481 117 T N 2.597 116.655 114.554 -0.828 0.000 2.910 117 T HA 0.288 4.639 4.350 0.000 0.000 0.323 117 T C -0.417 173.615 174.700 -1.114 0.000 1.091 117 T CA -0.751 60.708 62.100 -1.069 0.000 0.960 117 T CB 0.571 68.711 68.868 -1.213 0.000 1.024 117 T HN 0.635 nan 8.240 nan 0.000 0.509 118 E N 2.625 122.443 120.200 -0.636 0.000 2.259 118 E HA 0.361 4.711 4.350 0.000 0.000 0.281 118 E C -0.800 175.460 176.600 -0.567 0.000 1.037 118 E CA -0.823 55.342 56.400 -0.393 0.000 0.854 118 E CB 0.250 29.933 29.700 -0.029 0.000 1.051 118 E HN 0.639 nan 8.360 nan 0.000 0.409 119 F N 2.267 122.170 119.950 -0.078 0.000 2.706 119 F HA 0.286 4.813 4.527 0.000 0.000 0.313 119 F C 0.397 176.156 175.800 -0.068 0.000 1.096 119 F CA -0.384 57.581 58.000 -0.059 0.000 1.219 119 F CB 0.790 39.715 39.000 -0.125 0.000 1.051 119 F HN 0.451 nan 8.300 nan 0.000 0.568 120 D N -0.017 120.408 120.400 0.041 0.000 3.078 120 D HA 0.271 4.911 4.640 0.000 0.000 0.363 120 D C 0.457 176.759 176.300 0.004 0.000 1.391 120 D CA 0.099 54.107 54.000 0.013 0.000 0.754 120 D CB -0.046 40.713 40.800 -0.067 0.000 1.238 120 D HN 0.123 nan 8.370 nan 0.000 0.500 121 G N 0.708 109.516 108.800 0.013 0.000 2.557 121 G HA2 0.520 4.480 3.960 0.000 0.000 0.292 121 G HA3 0.520 4.480 3.960 0.000 0.000 0.292 121 G C -2.452 172.454 174.900 0.011 0.000 1.237 121 G CA -1.223 43.876 45.100 -0.001 0.000 0.978 121 G HN 0.096 nan 8.290 nan 0.000 0.498 122 P HA 0.365 nan 4.420 nan 0.000 0.286 122 P C -0.778 176.511 177.300 -0.019 0.000 1.269 122 P CA -0.111 62.981 63.100 -0.013 0.000 0.787 122 P CB 1.512 33.207 31.700 -0.010 0.000 0.920 123 R N 1.333 121.810 120.500 -0.038 0.000 2.781 123 R HA 0.372 4.712 4.340 0.000 0.000 0.269 123 R C -1.024 175.241 176.300 -0.058 0.000 1.025 123 R CA -0.913 55.165 56.100 -0.037 0.000 0.914 123 R CB 1.171 31.449 30.300 -0.037 0.000 1.236 123 R HN 0.354 nan 8.270 nan 0.000 0.465 124 D N 2.272 122.655 120.400 -0.029 0.000 2.393 124 D HA 0.184 4.824 4.640 0.000 0.000 0.232 124 D C -0.114 176.176 176.300 -0.018 0.000 1.192 124 D CA -0.011 53.975 54.000 -0.023 0.000 0.882 124 D CB 0.677 41.487 40.800 0.016 0.000 1.038 124 D HN 0.035 nan 8.370 nan 0.000 0.499 125 R N 1.777 122.211 120.500 -0.111 0.000 2.782 125 R HA 0.634 4.974 4.340 0.000 0.000 0.258 125 R C 0.341 176.648 176.300 0.010 0.000 1.055 125 R CA -0.694 55.315 56.100 -0.151 0.000 1.065 125 R CB 1.568 31.578 30.300 -0.484 0.000 1.172 125 R HN 0.231 nan 8.270 nan 0.000 0.510 126 K N -0.043 120.513 120.400 0.260 0.000 2.482 126 K HA 0.651 4.971 4.320 0.000 0.000 0.257 126 K C -1.220 175.482 176.600 0.170 0.000 0.969 126 K CA -0.905 55.495 56.287 0.188 0.000 0.842 126 K CB 2.681 35.296 32.500 0.191 0.000 1.359 126 K HN 0.200 nan 8.250 nan 0.000 0.441 127 V N 1.713 121.704 119.914 0.129 0.000 2.733 127 V HA 0.483 4.604 4.120 0.000 0.000 0.306 127 V C -1.381 174.888 176.094 0.291 0.000 1.084 127 V CA -0.999 61.387 62.300 0.143 0.000 0.905 127 V CB 1.269 33.228 31.823 0.227 0.000 1.010 127 V HN 0.529 nan 8.190 nan 0.000 0.424 128 F N 2.725 122.845 119.950 0.283 0.000 2.421 128 F HA 0.767 5.294 4.527 0.000 0.000 0.337 128 F C 0.108 176.034 175.800 0.211 0.000 1.105 128 F CA -1.538 56.588 58.000 0.210 0.000 1.049 128 F CB 1.828 40.929 39.000 0.168 0.000 1.139 128 F HN 0.166 nan 8.300 nan 0.000 0.479 129 V N 3.028 123.161 119.914 0.365 0.000 2.443 129 V HA 0.450 4.570 4.120 0.000 0.000 0.293 129 V C -0.577 175.615 176.094 0.163 0.000 1.021 129 V CA -0.945 61.512 62.300 0.261 0.000 0.848 129 V CB 1.742 33.742 31.823 0.296 0.000 0.998 129 V HN 0.602 nan 8.190 nan 0.000 0.424 130 K N 5.578 126.057 120.400 0.131 0.000 2.394 130 K HA 0.574 4.894 4.320 0.000 0.000 0.260 130 K C -1.060 175.576 176.600 0.060 0.000 0.967 130 K CA -0.396 55.932 56.287 0.069 0.000 0.855 130 K CB 0.954 33.483 32.500 0.048 0.000 1.101 130 K HN 0.467 nan 8.250 nan 0.000 0.433 131 I N 6.734 127.329 120.570 0.042 0.000 2.304 131 I HA 0.315 4.486 4.170 0.000 0.000 0.291 131 I C 0.040 176.170 176.117 0.021 0.000 1.018 131 I CA -0.551 60.770 61.300 0.036 0.000 1.260 131 I CB 0.581 38.601 38.000 0.033 0.000 1.390 131 I HN 0.630 nan 8.210 nan 0.000 0.475 132 I N 7.068 127.651 120.570 0.021 0.000 2.493 132 I HA 0.479 4.649 4.170 0.000 0.000 0.298 132 I C 0.145 176.269 176.117 0.012 0.000 0.998 132 I CA -0.699 60.609 61.300 0.013 0.000 1.137 132 I CB 1.892 39.901 38.000 0.015 0.000 1.310 132 I HN 0.447 nan 8.210 nan 0.000 0.445 133 L N 0.000 121.227 121.223 0.007 0.000 2.949 133 L HA 0.000 4.340 4.340 0.000 0.000 0.249 133 L CA 0.000 54.843 54.840 0.006 0.000 0.813 133 L CB 0.000 42.061 42.059 0.004 0.000 0.961 133 L HN 0.000 nan 8.230 nan 0.000 0.502