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 3e1b_1_5 DATA FIRST_RESID 1 DATA SEQUENCE AKKVQAYVKL QVAAGMANPS PPVGPALGQQ GVNIMEFCKA FNAKTDSIEK DATA SEQUENCE GLPIPVVITV YADRSFTFVT KTPPAAVLLK KAAGIKSGSG KPNKDKVGKI DATA SEQUENCE SRAQLQEIAQ TKAADMTGAD IEAMTRSIEG TARSMGLVVE D 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.601 177.584 0.028 0.000 1.274 1 A CA 0.000 52.048 52.037 0.018 0.000 0.836 1 A CB 0.000 19.006 19.000 0.009 0.000 0.831 2 K N 0.551 120.975 120.400 0.040 0.000 2.110 2 K HA 0.557 4.877 4.320 -0.000 0.000 0.263 2 K C -0.327 176.347 176.600 0.123 0.000 0.975 2 K CA -0.367 55.971 56.287 0.085 0.000 0.895 2 K CB 1.512 34.065 32.500 0.088 0.000 1.060 2 K HN 0.185 nan 8.250 nan 0.000 0.448 3 K N 2.780 123.285 120.400 0.175 0.000 2.895 3 K HA 0.070 4.390 4.320 -0.000 0.000 0.191 3 K C -0.854 175.807 176.600 0.101 0.000 1.117 3 K CA -0.385 55.972 56.287 0.117 0.000 0.988 3 K CB 1.305 33.858 32.500 0.088 0.000 1.181 3 K HN 0.443 nan 8.250 nan 0.000 0.598 4 V N 3.667 123.626 119.914 0.075 0.000 2.798 4 V HA -0.163 3.957 4.120 -0.000 0.000 0.295 4 V C -0.578 175.411 176.094 -0.176 0.000 1.066 4 V CA 1.514 63.788 62.300 -0.044 0.000 1.244 4 V CB 0.125 31.929 31.823 -0.031 0.000 0.829 4 V HN 0.864 nan 8.190 nan 0.000 0.464 5 Q N 4.120 123.647 119.800 -0.456 0.000 2.893 5 Q HA 0.667 5.007 4.340 -0.000 0.000 0.331 5 Q C 0.649 176.241 176.000 -0.680 0.000 0.893 5 Q CA -0.387 55.172 55.803 -0.406 0.000 0.783 5 Q CB 1.873 30.531 28.738 -0.133 0.000 1.440 5 Q HN 0.695 nan 8.270 nan 0.000 0.508 6 A N 0.220 122.846 122.820 -0.323 0.000 2.258 6 A HA -0.013 4.307 4.320 -0.000 0.000 0.206 6 A C -0.181 177.313 177.584 -0.151 0.000 1.222 6 A CA 0.279 52.189 52.037 -0.211 0.000 0.822 6 A CB -1.072 17.882 19.000 -0.077 0.000 0.804 6 A HN 0.457 nan 8.150 nan 0.000 0.483 7 Y N -0.697 119.597 120.300 -0.009 0.000 2.529 7 Y HA 0.443 4.993 4.550 -0.000 0.000 0.342 7 Y C 0.058 175.951 175.900 -0.012 0.000 1.249 7 Y CA -1.526 56.572 58.100 -0.004 0.000 1.810 7 Y CB -1.589 36.879 38.460 0.014 0.000 1.653 7 Y HN -0.087 nan 8.280 nan 0.000 0.451 8 V N 4.910 124.857 119.914 0.054 0.000 2.872 8 V HA 0.000 4.120 4.120 -0.000 0.000 0.307 8 V C 0.458 176.576 176.094 0.040 0.000 1.072 8 V CA -0.400 61.901 62.300 0.001 0.000 1.148 8 V CB 0.672 32.442 31.823 -0.088 0.000 0.954 8 V HN 0.847 nan 8.190 nan 0.000 0.490 9 K N 4.788 125.199 120.400 0.018 0.000 2.221 9 K HA 0.885 5.204 4.320 -0.000 0.000 0.243 9 K C -1.293 175.289 176.600 -0.030 0.000 0.968 9 K CA -0.816 55.485 56.287 0.024 0.000 0.846 9 K CB 1.976 34.502 32.500 0.044 0.000 1.141 9 K HN 0.526 nan 8.250 nan 0.000 0.434 10 L N -0.146 121.063 121.223 -0.023 0.000 2.669 10 L HA 0.299 4.638 4.340 -0.000 0.000 0.255 10 L C -0.675 176.180 176.870 -0.025 0.000 1.123 10 L CA -1.040 53.764 54.840 -0.059 0.000 0.941 10 L CB 2.405 44.383 42.059 -0.135 0.000 1.552 10 L HN 0.672 nan 8.230 nan 0.000 0.394 11 Q N 1.165 120.937 119.800 -0.048 0.000 2.275 11 Q HA 0.207 4.547 4.340 -0.000 0.000 0.314 11 Q C -0.711 175.260 176.000 -0.049 0.000 0.851 11 Q CA -0.014 55.775 55.803 -0.023 0.000 1.083 11 Q CB 1.549 30.276 28.738 -0.017 0.000 1.341 11 Q HN 0.505 nan 8.270 nan 0.000 0.402 12 V N -1.238 118.608 119.914 -0.113 0.000 3.287 12 V HA 0.572 4.692 4.120 -0.000 0.000 0.306 12 V C 0.696 176.757 176.094 -0.056 0.000 1.103 12 V CA -0.521 61.671 62.300 -0.180 0.000 1.159 12 V CB 0.288 31.812 31.823 -0.497 0.000 1.036 12 V HN 0.327 nan 8.190 nan 0.000 0.487 13 A N 2.494 125.299 122.820 -0.025 0.000 2.440 13 A HA 0.670 4.989 4.320 -0.000 0.000 0.251 13 A C 0.762 178.471 177.584 0.210 0.000 1.089 13 A CA 0.036 52.113 52.037 0.068 0.000 0.779 13 A CB -0.264 18.758 19.000 0.037 0.000 1.022 13 A HN 2.162 nan 8.150 nan 0.000 0.492 14 A N 1.969 124.906 122.820 0.196 0.000 2.511 14 A HA 0.480 4.800 4.320 -0.000 0.000 0.242 14 A C 1.785 179.447 177.584 0.130 0.000 1.069 14 A CA 0.781 52.928 52.037 0.184 0.000 0.763 14 A CB -0.763 18.296 19.000 0.099 0.000 1.001 14 A HN 2.749 nan 8.150 nan 0.000 0.498 15 G N 1.867 110.732 108.800 0.109 0.000 3.781 15 G HA2 -0.434 3.526 3.960 -0.000 0.000 0.224 15 G HA3 -0.434 3.526 3.960 -0.000 0.000 0.224 15 G C 1.213 176.185 174.900 0.120 0.000 1.335 15 G CA 1.264 46.413 45.100 0.082 0.000 1.052 15 G HN 0.954 nan 8.290 nan 0.000 0.598 16 M N 2.294 121.956 119.600 0.103 0.000 2.628 16 M HA 0.481 4.961 4.480 -0.000 0.000 0.232 16 M C 1.806 178.138 176.300 0.053 0.000 1.128 16 M CA 0.784 56.123 55.300 0.065 0.000 1.040 16 M CB 0.038 32.664 32.600 0.044 0.000 1.608 16 M HN 0.596 nan 8.290 nan 0.000 0.507 17 A N 1.421 124.285 122.820 0.074 0.000 3.179 17 A HA -0.095 4.225 4.320 -0.000 0.000 0.268 17 A C 0.722 178.307 177.584 0.001 0.000 2.022 17 A CA 0.901 52.924 52.037 -0.023 0.000 1.504 17 A CB -1.140 17.748 19.000 -0.188 0.000 0.897 17 A HN 0.738 nan 8.150 nan 0.000 0.600 18 N N -0.108 118.597 118.700 0.009 0.000 2.324 18 N HA 0.135 4.875 4.740 -0.000 0.000 0.235 18 N C -2.205 173.308 175.510 0.005 0.000 1.162 18 N CA -0.177 52.883 53.050 0.017 0.000 0.834 18 N CB 0.132 38.636 38.487 0.027 0.000 1.354 18 N HN 0.298 nan 8.380 nan 0.000 0.471 19 P HA 0.189 nan 4.420 nan 0.000 0.267 19 P C 0.119 177.403 177.300 -0.026 0.000 1.205 19 P CA 0.170 63.263 63.100 -0.012 0.000 0.765 19 P CB 1.369 33.062 31.700 -0.012 0.000 0.828 20 S N 3.603 119.285 115.700 -0.029 0.000 2.387 20 S HA -0.029 4.440 4.470 -0.000 0.000 0.226 20 S C -0.726 173.839 174.600 -0.058 0.000 1.026 20 S CA 1.003 59.175 58.200 -0.045 0.000 0.972 20 S CB -1.354 61.822 63.200 -0.039 0.000 0.814 20 S HN 0.507 nan 8.310 nan 0.000 0.477 21 P HA -0.175 nan 4.420 nan 0.000 0.221 21 P C -1.296 175.965 177.300 -0.064 0.000 1.160 21 P CA 1.833 64.903 63.100 -0.050 0.000 0.933 21 P CB -1.071 30.606 31.700 -0.038 0.000 0.793 22 P HA -0.029 nan 4.420 nan 0.000 0.230 22 P C 1.065 178.296 177.300 -0.115 0.000 1.158 22 P CA 1.066 64.117 63.100 -0.082 0.000 0.769 22 P CB -0.054 31.599 31.700 -0.078 0.000 0.807 23 V N -0.742 119.093 119.914 -0.132 0.000 2.868 23 V HA 0.307 4.426 4.120 -0.000 0.000 0.227 23 V C 1.924 177.918 176.094 -0.165 0.000 1.136 23 V CA 1.074 63.261 62.300 -0.188 0.000 1.206 23 V CB -1.198 30.490 31.823 -0.224 0.000 0.997 23 V HN 0.317 nan 8.190 nan 0.000 0.505 24 G N 1.523 110.242 108.800 -0.136 0.000 2.627 24 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.312 24 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.312 24 G C -1.266 173.563 174.900 -0.119 0.000 1.299 24 G CA 0.761 45.795 45.100 -0.109 0.000 0.989 24 G HN 0.413 nan 8.290 nan 0.000 0.547 25 P HA 0.129 nan 4.420 nan 0.000 0.228 25 P C 2.037 179.273 177.300 -0.107 0.000 1.151 25 P CA 2.177 65.224 63.100 -0.089 0.000 0.770 25 P CB -0.307 31.352 31.700 -0.067 0.000 0.786 26 A N -0.331 122.414 122.820 -0.126 0.000 1.908 26 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 26 A C 2.013 179.486 177.584 -0.185 0.000 1.181 26 A CA 1.588 53.539 52.037 -0.143 0.000 0.627 26 A CB -1.392 17.516 19.000 -0.153 0.000 0.818 26 A HN 0.183 nan 8.150 nan 0.000 0.445 27 L N -1.781 119.293 121.223 -0.248 0.000 2.354 27 L HA 0.131 4.471 4.340 -0.000 0.000 0.212 27 L C 2.667 179.415 176.870 -0.203 0.000 1.091 27 L CA 0.606 55.266 54.840 -0.300 0.000 0.828 27 L CB -0.635 41.110 42.059 -0.524 0.000 0.973 27 L HN 0.445 nan 8.230 nan 0.000 0.461 28 G N -0.296 108.409 108.800 -0.159 0.000 2.404 28 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.213 28 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.213 28 G C 1.481 176.334 174.900 -0.078 0.000 1.189 28 G CA 0.260 45.296 45.100 -0.107 0.000 0.796 28 G HN 0.203 nan 8.290 nan 0.000 0.532 29 Q N -0.183 119.572 119.800 -0.075 0.000 2.437 29 Q HA 0.018 4.358 4.340 -0.000 0.000 0.210 29 Q C 2.298 178.263 176.000 -0.058 0.000 0.972 29 Q CA 0.948 56.715 55.803 -0.059 0.000 0.903 29 Q CB -0.179 28.526 28.738 -0.055 0.000 0.967 29 Q HN 0.465 nan 8.270 nan 0.000 0.486 30 Q N -1.138 118.616 119.800 -0.076 0.000 2.436 30 Q HA 0.095 4.435 4.340 -0.000 0.000 0.209 30 Q C 1.007 176.979 176.000 -0.046 0.000 0.965 30 Q CA 1.092 56.853 55.803 -0.070 0.000 0.910 30 Q CB -0.208 28.468 28.738 -0.104 0.000 0.980 30 Q HN 0.504 nan 8.270 nan 0.000 0.491 31 G N -1.239 107.534 108.800 -0.045 0.000 2.225 31 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.254 31 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.254 31 G C 0.106 175.004 174.900 -0.004 0.000 0.988 31 G CA 0.194 45.283 45.100 -0.017 0.000 0.625 31 G HN 0.268 nan 8.290 nan 0.000 0.527 32 V N 1.096 120.994 119.914 -0.026 0.000 2.814 32 V HA 0.095 4.214 4.120 -0.000 0.000 0.307 32 V C 1.010 177.123 176.094 0.031 0.000 1.089 32 V CA 0.571 62.877 62.300 0.010 0.000 1.212 32 V CB 0.425 32.176 31.823 -0.120 0.000 0.912 32 V HN 0.467 nan 8.190 nan 0.000 0.497 33 N N 3.656 122.427 118.700 0.118 0.000 2.406 33 N HA 0.165 4.904 4.740 -0.000 0.000 0.274 33 N C 0.847 176.427 175.510 0.118 0.000 1.249 33 N CA -0.093 53.028 53.050 0.117 0.000 0.951 33 N CB 0.234 38.812 38.487 0.151 0.000 1.241 33 N HN 0.621 nan 8.380 nan 0.000 0.485 34 I N 1.386 121.983 120.570 0.044 0.000 3.001 34 I HA -0.177 3.993 4.170 -0.000 0.000 0.268 34 I C 1.977 178.158 176.117 0.107 0.000 1.267 34 I CA 0.544 61.862 61.300 0.031 0.000 1.472 34 I CB 0.032 38.004 38.000 -0.047 0.000 1.089 34 I HN 0.611 nan 8.210 nan 0.000 0.468 35 M N 0.503 120.168 119.600 0.108 0.000 2.374 35 M HA -0.137 4.342 4.480 -0.000 0.000 0.264 35 M C 1.938 178.338 176.300 0.168 0.000 1.067 35 M CA 1.710 57.080 55.300 0.116 0.000 1.103 35 M CB -0.254 32.399 32.600 0.088 0.000 1.402 35 M HN 0.031 nan 8.290 nan 0.000 0.444 36 E N -0.801 119.548 120.200 0.247 0.000 2.033 36 E HA -0.120 4.230 4.350 -0.000 0.000 0.189 36 E C 1.930 178.801 176.600 0.451 0.000 0.979 36 E CA 1.130 57.741 56.400 0.351 0.000 0.802 36 E CB -0.796 29.188 29.700 0.473 0.000 0.763 36 E HN 0.562 nan 8.360 nan 0.000 0.449 37 F N 2.099 122.192 119.950 0.238 0.000 2.043 37 F HA -0.333 4.193 4.527 -0.000 0.000 0.297 37 F C 2.831 178.665 175.800 0.056 0.000 1.121 37 F CA 2.348 60.359 58.000 0.019 0.000 1.199 37 F CB -0.411 38.371 39.000 -0.364 0.000 0.968 37 F HN 0.203 nan 8.300 nan 0.000 0.478 38 C N 1.414 120.827 119.300 0.189 0.000 2.413 38 C HA -0.180 4.280 4.460 -0.000 0.000 0.276 38 C C 2.693 177.720 174.990 0.062 0.000 1.248 38 C CA 1.236 60.316 59.018 0.103 0.000 1.742 38 C CB -1.736 26.066 27.740 0.104 0.000 2.017 38 C HN 0.667 nan 8.230 nan 0.000 0.481 39 K N 2.372 122.821 120.400 0.082 0.000 2.057 39 K HA 0.014 4.334 4.320 -0.000 0.000 0.207 39 K C 2.164 178.805 176.600 0.068 0.000 1.049 39 K CA 1.916 58.246 56.287 0.071 0.000 0.931 39 K CB -0.633 31.914 32.500 0.078 0.000 0.714 39 K HN 0.513 nan 8.250 nan 0.000 0.440 40 A N 0.906 123.782 122.820 0.093 0.000 1.898 40 A HA 0.003 4.322 4.320 -0.000 0.000 0.214 40 A C 1.976 179.618 177.584 0.098 0.000 1.183 40 A CA 0.625 52.746 52.037 0.140 0.000 0.622 40 A CB -0.751 18.434 19.000 0.309 0.000 0.824 40 A HN 0.391 nan 8.150 nan 0.000 0.444 41 F N 1.692 121.419 119.950 -0.372 0.000 2.091 41 F HA -0.275 4.252 4.527 -0.000 0.000 0.299 41 F C 2.292 178.011 175.800 -0.136 0.000 1.103 41 F CA 2.194 59.887 58.000 -0.513 0.000 1.228 41 F CB -0.163 38.237 39.000 -1.000 0.000 0.984 41 F HN 0.431 nan 8.300 nan 0.000 0.477 42 N N 0.334 119.057 118.700 0.038 0.000 2.062 42 N HA -0.201 4.538 4.740 -0.000 0.000 0.191 42 N C 2.066 177.575 175.510 -0.002 0.000 1.042 42 N CA 1.406 54.486 53.050 0.049 0.000 0.845 42 N CB -0.363 38.162 38.487 0.064 0.000 1.024 42 N HN 0.345 nan 8.380 nan 0.000 0.424 43 A N 1.823 124.646 122.820 0.004 0.000 1.873 43 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 43 A C 2.243 179.813 177.584 -0.024 0.000 1.193 43 A CA 1.796 53.833 52.037 -0.000 0.000 0.629 43 A CB -0.848 18.161 19.000 0.015 0.000 0.826 43 A HN 0.496 nan 8.150 nan 0.000 0.447 44 K N -0.944 119.431 120.400 -0.042 0.000 1.964 44 K HA -0.166 4.154 4.320 -0.000 0.000 0.218 44 K C 2.230 178.766 176.600 -0.108 0.000 1.043 44 K CA 2.275 58.517 56.287 -0.075 0.000 0.966 44 K CB -0.601 31.857 32.500 -0.069 0.000 0.739 44 K HN 0.585 nan 8.250 nan 0.000 0.443 45 T N -1.154 113.283 114.554 -0.195 0.000 2.977 45 T HA -0.164 4.185 4.350 -0.000 0.000 0.271 45 T C 1.462 176.110 174.700 -0.087 0.000 1.105 45 T CA 1.717 63.691 62.100 -0.210 0.000 1.116 45 T CB -0.485 68.104 68.868 -0.465 0.000 0.878 45 T HN 0.478 nan 8.240 nan 0.000 0.509 46 D N 1.176 121.547 120.400 -0.048 0.000 2.271 46 D HA -0.136 4.504 4.640 -0.000 0.000 0.207 46 D C 2.050 178.339 176.300 -0.018 0.000 0.983 46 D CA 1.207 55.198 54.000 -0.015 0.000 0.878 46 D CB -0.592 40.205 40.800 -0.005 0.000 0.920 46 D HN 0.438 nan 8.370 nan 0.000 0.479 47 S N -1.611 114.070 115.700 -0.033 0.000 2.527 47 S HA 0.085 4.555 4.470 -0.000 0.000 0.222 47 S C 1.469 176.053 174.600 -0.027 0.000 0.985 47 S CA 0.031 58.214 58.200 -0.028 0.000 0.921 47 S CB -0.116 63.064 63.200 -0.033 0.000 0.772 47 S HN 0.239 nan 8.310 nan 0.000 0.529 48 I N 0.655 121.206 120.570 -0.032 0.000 2.731 48 I HA 0.316 4.485 4.170 -0.000 0.000 0.260 48 I C 0.991 177.108 176.117 -0.000 0.000 1.138 48 I CA 0.509 61.797 61.300 -0.020 0.000 1.461 48 I CB 0.172 38.152 38.000 -0.033 0.000 1.128 48 I HN 0.104 nan 8.210 nan 0.000 0.438 49 E N -0.484 119.720 120.200 0.008 0.000 2.447 49 E HA 0.288 4.637 4.350 -0.000 0.000 0.279 49 E C -0.089 176.523 176.600 0.020 0.000 1.053 49 E CA -0.267 56.144 56.400 0.018 0.000 0.840 49 E CB 1.604 31.323 29.700 0.031 0.000 1.409 49 E HN -0.269 nan 8.360 nan 0.000 0.461 50 K N -0.472 119.940 120.400 0.020 0.000 2.323 50 K HA 0.263 4.583 4.320 -0.000 0.000 0.197 50 K C 0.964 177.579 176.600 0.026 0.000 1.043 50 K CA 0.960 57.259 56.287 0.020 0.000 0.997 50 K CB 0.983 33.491 32.500 0.014 0.000 0.807 50 K HN 0.591 nan 8.250 nan 0.000 0.497 51 G N 0.604 109.422 108.800 0.030 0.000 4.681 51 G HA2 0.052 4.012 3.960 -0.000 0.000 0.220 51 G HA3 0.052 4.012 3.960 -0.000 0.000 0.220 51 G C -0.177 174.741 174.900 0.030 0.000 0.713 51 G CA -0.587 44.532 45.100 0.032 0.000 1.021 51 G HN -0.005 nan 8.290 nan 0.000 0.751 52 L N 2.428 123.670 121.223 0.031 0.000 2.485 52 L HA 0.284 4.624 4.340 -0.000 0.000 0.275 52 L C -1.417 175.480 176.870 0.044 0.000 1.207 52 L CA -1.328 53.531 54.840 0.032 0.000 0.855 52 L CB 0.254 42.332 42.059 0.031 0.000 1.114 52 L HN 0.030 nan 8.230 nan 0.000 0.485 53 P HA 0.229 nan 4.420 nan 0.000 0.275 53 P C -1.101 176.234 177.300 0.058 0.000 1.228 53 P CA -0.194 62.933 63.100 0.044 0.000 0.786 53 P CB 1.342 33.055 31.700 0.022 0.000 0.927 54 I N -0.412 120.210 120.570 0.086 0.000 2.769 54 I HA 0.609 4.779 4.170 -0.000 0.000 0.298 54 I C -3.235 172.952 176.117 0.117 0.000 1.128 54 I CA -3.727 57.636 61.300 0.105 0.000 1.031 54 I CB 1.232 39.309 38.000 0.128 0.000 1.235 54 I HN 0.082 nan 8.210 nan 0.000 0.423 55 P HA 0.415 nan 4.420 nan 0.000 0.272 55 P C -0.709 176.689 177.300 0.164 0.000 1.223 55 P CA -0.156 63.002 63.100 0.098 0.000 0.784 55 P CB 1.300 33.043 31.700 0.072 0.000 0.923 56 V N 2.140 122.148 119.914 0.156 0.000 3.087 56 V HA 0.643 4.763 4.120 -0.000 0.000 0.306 56 V C -1.314 174.882 176.094 0.170 0.000 1.187 56 V CA -0.963 61.477 62.300 0.234 0.000 0.999 56 V CB 2.534 34.596 31.823 0.398 0.000 1.049 56 V HN 0.415 nan 8.190 nan 0.000 0.431 57 V N 3.325 123.358 119.914 0.199 0.000 2.604 57 V HA 0.752 4.872 4.120 -0.000 0.000 0.305 57 V C -0.857 175.383 176.094 0.244 0.000 1.043 57 V CA -0.554 61.851 62.300 0.175 0.000 0.888 57 V CB 1.609 33.502 31.823 0.116 0.000 0.995 57 V HN 0.691 nan 8.190 nan 0.000 0.429 58 I N 2.690 123.387 120.570 0.212 0.000 2.697 58 I HA 0.287 4.457 4.170 -0.000 0.000 0.279 58 I C 0.764 176.981 176.117 0.168 0.000 1.171 58 I CA -0.005 61.426 61.300 0.219 0.000 1.135 58 I CB 1.151 39.173 38.000 0.037 0.000 1.445 58 I HN 0.680 nan 8.210 nan 0.000 0.541 59 T N 3.998 118.663 114.554 0.185 0.000 2.833 59 T HA 0.113 4.463 4.350 -0.000 0.000 0.254 59 T C 0.636 175.286 174.700 -0.083 0.000 0.972 59 T CA 0.109 62.266 62.100 0.095 0.000 1.246 59 T CB -0.415 68.477 68.868 0.041 0.000 0.949 59 T HN 0.133 nan 8.240 nan 0.000 0.567 60 V N 4.398 124.296 119.914 -0.026 0.000 2.775 60 V HA 0.243 4.363 4.120 -0.000 0.000 0.299 60 V C -0.059 176.015 176.094 -0.033 0.000 1.062 60 V CA -0.583 61.719 62.300 0.003 0.000 1.063 60 V CB 0.351 32.206 31.823 0.053 0.000 0.994 60 V HN 0.607 nan 8.190 nan 0.000 0.483 61 Y N 1.666 122.056 120.300 0.150 0.000 2.403 61 Y HA 0.511 5.060 4.550 -0.000 0.000 0.323 61 Y C 1.239 177.183 175.900 0.074 0.000 1.226 61 Y CA -0.392 57.765 58.100 0.095 0.000 1.235 61 Y CB 1.080 39.587 38.460 0.078 0.000 1.248 61 Y HN 0.625 nan 8.280 nan 0.000 0.489 62 A N 0.571 123.525 122.820 0.222 0.000 2.024 62 A HA -0.213 4.107 4.320 -0.000 0.000 0.220 62 A C 1.066 178.710 177.584 0.100 0.000 1.164 62 A CA 2.013 54.123 52.037 0.122 0.000 0.643 62 A CB -0.985 18.066 19.000 0.085 0.000 0.806 62 A HN 0.866 nan 8.150 nan 0.000 0.451 63 D N -2.402 118.066 120.400 0.114 0.000 2.358 63 D HA 0.267 4.907 4.640 -0.000 0.000 0.224 63 D C 0.678 177.043 176.300 0.110 0.000 1.123 63 D CA 0.243 54.295 54.000 0.087 0.000 0.833 63 D CB 0.165 41.002 40.800 0.061 0.000 0.946 63 D HN 0.460 nan 8.370 nan 0.000 0.505 64 R N -2.302 118.284 120.500 0.142 0.000 3.728 64 R HA -0.206 4.133 4.340 -0.000 0.000 0.478 64 R C -0.078 176.376 176.300 0.257 0.000 0.932 64 R CA 1.026 57.224 56.100 0.163 0.000 1.317 64 R CB -3.245 27.123 30.300 0.113 0.000 1.987 64 R HN 0.144 nan 8.270 nan 0.000 0.509 65 S N -0.254 115.600 115.700 0.257 0.000 2.617 65 S HA 0.715 5.185 4.470 -0.000 0.000 0.259 65 S C 0.136 174.982 174.600 0.411 0.000 1.301 65 S CA 0.102 58.469 58.200 0.278 0.000 0.984 65 S CB 0.247 63.569 63.200 0.204 0.000 0.954 65 S HN 0.715 nan 8.310 nan 0.000 0.572 66 F N -1.104 119.014 119.950 0.279 0.000 2.745 66 F HA 0.734 5.261 4.527 -0.000 0.000 0.316 66 F C -0.471 175.348 175.800 0.031 0.000 1.155 66 F CA -0.914 57.109 58.000 0.038 0.000 0.937 66 F CB 1.335 40.411 39.000 0.127 0.000 1.361 66 F HN 0.501 nan 8.300 nan 0.000 0.472 67 T N 0.533 115.137 114.554 0.083 0.000 2.901 67 T HA 0.798 5.148 4.350 -0.000 0.000 0.293 67 T C -1.673 173.326 174.700 0.499 0.000 1.084 67 T CA -0.579 61.670 62.100 0.249 0.000 1.008 67 T CB 1.333 70.232 68.868 0.052 0.000 1.170 67 T HN 0.902 nan 8.240 nan 0.000 0.509 68 F N 0.368 120.511 119.950 0.321 0.000 2.603 68 F HA 0.873 5.400 4.527 -0.000 0.000 0.317 68 F C -1.612 174.283 175.800 0.158 0.000 1.066 68 F CA -1.225 56.939 58.000 0.274 0.000 0.941 68 F CB 1.256 40.504 39.000 0.414 0.000 1.291 68 F HN 0.267 nan 8.300 nan 0.000 0.472 69 V N 1.651 121.766 119.914 0.335 0.000 2.357 69 V HA 0.359 4.479 4.120 -0.000 0.000 0.281 69 V C -0.560 175.690 176.094 0.259 0.000 1.015 69 V CA -0.473 61.927 62.300 0.166 0.000 0.827 69 V CB 1.299 33.168 31.823 0.077 0.000 1.018 69 V HN 0.961 nan 8.190 nan 0.000 0.432 70 T N 5.479 120.182 114.554 0.248 0.000 2.780 70 T HA 0.389 4.739 4.350 -0.000 0.000 0.294 70 T C 0.042 174.817 174.700 0.124 0.000 0.949 70 T CA -0.361 61.884 62.100 0.241 0.000 1.074 70 T CB 0.807 69.770 68.868 0.158 0.000 0.910 70 T HN 0.505 nan 8.240 nan 0.000 0.501 71 K N 2.027 122.503 120.400 0.126 0.000 2.098 71 K HA 0.441 4.761 4.320 -0.000 0.000 0.261 71 K C 0.882 177.523 176.600 0.068 0.000 0.987 71 K CA -0.809 55.525 56.287 0.079 0.000 0.916 71 K CB 0.801 33.346 32.500 0.074 0.000 1.039 71 K HN 0.695 nan 8.250 nan 0.000 0.455 72 T N 0.070 114.651 114.554 0.044 0.000 2.795 72 T HA 0.108 4.457 4.350 -0.000 0.000 0.314 72 T C -2.346 172.379 174.700 0.042 0.000 1.069 72 T CA -1.460 60.661 62.100 0.035 0.000 1.071 72 T CB 0.047 68.928 68.868 0.022 0.000 0.988 72 T HN 0.234 nan 8.240 nan 0.000 0.543 73 P HA 0.183 nan 4.420 nan 0.000 0.266 73 P C -2.448 174.871 177.300 0.032 0.000 1.193 73 P CA -1.062 62.061 63.100 0.039 0.000 0.770 73 P CB -0.760 30.959 31.700 0.032 0.000 0.836 74 P HA -0.041 nan 4.420 nan 0.000 0.264 74 P C 0.677 177.988 177.300 0.020 0.000 1.193 74 P CA 0.456 63.572 63.100 0.026 0.000 0.763 74 P CB 0.287 32.002 31.700 0.024 0.000 0.810 75 A N 4.809 127.640 122.820 0.017 0.000 1.940 75 A HA -0.296 4.024 4.320 -0.000 0.000 0.221 75 A C 2.136 179.727 177.584 0.012 0.000 1.190 75 A CA 2.606 54.651 52.037 0.014 0.000 0.647 75 A CB -1.637 17.370 19.000 0.012 0.000 0.821 75 A HN 0.554 nan 8.150 nan 0.000 0.457 76 A N -0.395 122.432 122.820 0.012 0.000 1.930 76 A HA 0.065 4.385 4.320 -0.000 0.000 0.217 76 A C 2.381 179.971 177.584 0.010 0.000 1.175 76 A CA 2.111 54.154 52.037 0.010 0.000 0.627 76 A CB -1.226 17.779 19.000 0.009 0.000 0.815 76 A HN 1.284 nan 8.150 nan 0.000 0.443 77 V N -1.110 118.811 119.914 0.012 0.000 2.295 77 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 77 V C 2.250 178.351 176.094 0.011 0.000 1.049 77 V CA 2.138 64.445 62.300 0.012 0.000 1.024 77 V CB -1.049 30.783 31.823 0.015 0.000 0.648 77 V HN 0.451 nan 8.190 nan 0.000 0.447 78 L N -0.544 120.686 121.223 0.012 0.000 2.083 78 L HA -0.103 4.237 4.340 -0.000 0.000 0.209 78 L C 2.731 179.607 176.870 0.009 0.000 1.083 78 L CA 1.702 56.548 54.840 0.011 0.000 0.752 78 L CB -0.738 41.328 42.059 0.012 0.000 0.899 78 L HN 0.321 nan 8.230 nan 0.000 0.433 79 L N 0.471 121.699 121.223 0.008 0.000 1.924 79 L HA -0.290 4.050 4.340 -0.000 0.000 0.222 79 L C 2.861 179.735 176.870 0.006 0.000 1.081 79 L CA 2.188 57.032 54.840 0.007 0.000 0.780 79 L CB -0.722 41.340 42.059 0.006 0.000 0.891 79 L HN 0.344 nan 8.230 nan 0.000 0.434 80 K N 0.456 120.860 120.400 0.006 0.000 2.103 80 K HA -0.277 4.042 4.320 -0.000 0.000 0.207 80 K C 2.078 178.681 176.600 0.005 0.000 1.048 80 K CA 1.862 58.152 56.287 0.005 0.000 0.930 80 K CB -0.372 32.131 32.500 0.005 0.000 0.716 80 K HN 0.235 nan 8.250 nan 0.000 0.444 81 K N 1.055 121.459 120.400 0.006 0.000 2.000 81 K HA -0.193 4.127 4.320 -0.000 0.000 0.218 81 K C 2.230 178.834 176.600 0.006 0.000 1.053 81 K CA 1.879 58.170 56.287 0.007 0.000 0.946 81 K CB -0.416 32.089 32.500 0.008 0.000 0.723 81 K HN 0.295 nan 8.250 nan 0.000 0.446 82 A N 0.409 123.232 122.820 0.006 0.000 2.125 82 A HA -0.033 4.286 4.320 -0.000 0.000 0.219 82 A C 2.121 179.708 177.584 0.004 0.000 1.156 82 A CA 1.683 53.723 52.037 0.005 0.000 0.671 82 A CB -0.547 18.456 19.000 0.005 0.000 0.794 82 A HN 0.545 nan 8.150 nan 0.000 0.459 83 A N -1.702 121.121 122.820 0.004 0.000 2.016 83 A HA 0.372 4.692 4.320 -0.000 0.000 0.217 83 A C 1.880 179.466 177.584 0.003 0.000 1.162 83 A CA 1.517 53.556 52.037 0.004 0.000 0.662 83 A CB -0.641 18.361 19.000 0.003 0.000 0.812 83 A HN 1.825 nan 8.150 nan 0.000 0.450 84 G N -1.276 107.526 108.800 0.004 0.000 2.138 84 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.193 84 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.193 84 G C -0.024 174.878 174.900 0.003 0.000 0.998 84 G CA 0.017 45.119 45.100 0.003 0.000 0.668 84 G HN 0.875 nan 8.290 nan 0.000 0.516 85 I N -1.763 118.809 120.570 0.004 0.000 2.740 85 I HA 0.654 4.824 4.170 -0.000 0.000 0.303 85 I C 0.996 177.116 176.117 0.004 0.000 1.044 85 I CA -1.182 60.120 61.300 0.003 0.000 1.064 85 I CB 1.953 39.955 38.000 0.003 0.000 1.249 85 I HN -0.010 nan 8.210 nan 0.000 0.433 86 K N 1.808 122.210 120.400 0.003 0.000 2.108 86 K HA 0.147 4.467 4.320 -0.000 0.000 0.204 86 K C 1.027 177.629 176.600 0.003 0.000 1.036 86 K CA 0.444 56.733 56.287 0.003 0.000 0.965 86 K CB 0.352 32.853 32.500 0.003 0.000 0.804 86 K HN 0.685 nan 8.250 nan 0.000 0.454 87 S N -0.644 115.057 115.700 0.002 0.000 2.687 87 S HA 0.573 5.043 4.470 -0.000 0.000 0.283 87 S C -0.179 174.422 174.600 0.001 0.000 1.170 87 S CA -0.657 57.543 58.200 0.001 0.000 1.008 87 S CB 1.401 64.601 63.200 0.000 0.000 1.026 87 S HN 0.412 nan 8.310 nan 0.000 0.541 88 G N 0.491 109.292 108.800 0.001 0.000 2.509 88 G HA2 0.416 4.376 3.960 -0.000 0.000 0.328 88 G HA3 0.416 4.376 3.960 -0.000 0.000 0.328 88 G C 0.983 175.883 174.900 0.001 0.000 1.194 88 G CA -0.037 45.063 45.100 0.001 0.000 0.967 88 G HN 0.980 nan 8.290 nan 0.000 0.488 89 S N -0.823 114.878 115.700 0.001 0.000 2.407 89 S HA -0.017 4.453 4.470 -0.000 0.000 0.235 89 S C 2.233 176.833 174.600 0.000 0.000 1.036 89 S CA 1.633 59.834 58.200 0.001 0.000 1.013 89 S CB -0.596 62.604 63.200 0.001 0.000 0.820 89 S HN 2.468 nan 8.310 nan 0.000 0.476 90 G N 1.915 110.715 108.800 -0.000 0.000 2.220 90 G HA2 -0.336 3.623 3.960 -0.000 0.000 0.269 90 G HA3 -0.336 3.623 3.960 -0.000 0.000 0.269 90 G C 0.163 175.063 174.900 -0.001 0.000 0.977 90 G CA 0.667 45.767 45.100 -0.001 0.000 0.634 90 G HN 1.022 nan 8.290 nan 0.000 0.539 91 K N -0.837 119.562 120.400 -0.000 0.000 3.088 91 K HA 0.441 4.761 4.320 -0.000 0.000 0.193 91 K C -3.087 173.513 176.600 0.000 0.000 1.176 91 K CA -1.735 54.552 56.287 -0.000 0.000 0.907 91 K CB 1.887 34.387 32.500 -0.000 0.000 1.139 91 K HN 0.040 nan 8.250 nan 0.000 0.597 92 P HA -0.167 nan 4.420 nan 0.000 0.267 92 P C 0.489 177.789 177.300 0.001 0.000 1.158 92 P CA 1.117 64.218 63.100 0.001 0.000 0.756 92 P CB 0.354 32.054 31.700 0.001 0.000 0.766 93 N N 1.593 120.294 118.700 0.001 0.000 2.844 93 N HA -0.311 4.429 4.740 -0.000 0.000 0.230 93 N C 0.717 176.228 175.510 0.001 0.000 0.821 93 N CA 2.323 55.374 53.050 0.001 0.000 1.228 93 N CB -0.816 37.671 38.487 0.001 0.000 0.992 93 N HN 0.451 nan 8.380 nan 0.000 0.622 94 K N -0.702 119.698 120.400 0.001 0.000 2.404 94 K HA 0.069 4.389 4.320 -0.000 0.000 0.194 94 K C -0.470 176.131 176.600 0.001 0.000 1.023 94 K CA 0.324 56.612 56.287 0.001 0.000 1.094 94 K CB 0.340 32.841 32.500 0.000 0.000 0.841 94 K HN 0.252 nan 8.250 nan 0.000 0.523 95 D N 1.425 121.826 120.400 0.001 0.000 2.375 95 D HA 0.094 4.734 4.640 -0.000 0.000 0.259 95 D C -0.742 175.559 176.300 0.001 0.000 1.235 95 D CA -0.282 53.718 54.000 0.001 0.000 0.924 95 D CB 0.698 41.498 40.800 0.000 0.000 1.143 95 D HN -0.182 nan 8.370 nan 0.000 0.529 96 K N 2.981 123.381 120.400 0.001 0.000 2.686 96 K HA 0.023 4.343 4.320 -0.000 0.000 0.244 96 K C 1.564 178.165 176.600 0.001 0.000 1.262 96 K CA -0.173 56.115 56.287 0.001 0.000 1.199 96 K CB 0.693 33.194 32.500 0.001 0.000 1.428 96 K HN 0.244 nan 8.250 nan 0.000 0.247 97 V N 0.604 120.519 119.914 0.001 0.000 2.357 97 V HA -0.263 3.857 4.120 -0.000 0.000 0.257 97 V C 0.871 176.965 176.094 0.001 0.000 1.082 97 V CA 2.389 64.690 62.300 0.001 0.000 1.078 97 V CB -0.106 31.718 31.823 0.001 0.000 0.663 97 V HN 0.778 nan 8.190 nan 0.000 0.455 98 G N -1.265 107.536 108.800 0.002 0.000 2.682 98 G HA2 0.586 4.546 3.960 -0.000 0.000 0.303 98 G HA3 0.586 4.546 3.960 -0.000 0.000 0.303 98 G C -1.318 173.583 174.900 0.002 0.000 1.341 98 G CA -0.306 44.795 45.100 0.002 0.000 0.784 98 G HN 0.616 nan 8.290 nan 0.000 0.497 99 K N -1.206 119.195 120.400 0.002 0.000 2.395 99 K HA 0.848 5.168 4.320 -0.000 0.000 0.247 99 K C -1.505 175.096 176.600 0.002 0.000 0.973 99 K CA -0.907 55.381 56.287 0.002 0.000 0.828 99 K CB 2.927 35.428 32.500 0.002 0.000 1.272 99 K HN 0.536 nan 8.250 nan 0.000 0.439 100 I N 0.916 121.487 120.570 0.003 0.000 2.969 100 I HA 0.289 4.459 4.170 -0.000 0.000 0.307 100 I C -0.867 175.252 176.117 0.003 0.000 1.149 100 I CA -0.649 60.652 61.300 0.003 0.000 1.008 100 I CB 2.623 40.625 38.000 0.003 0.000 1.232 100 I HN 1.029 nan 8.210 nan 0.000 0.435 101 S N 5.298 120.999 115.700 0.003 0.000 2.651 101 S HA 0.437 4.907 4.470 -0.000 0.000 0.291 101 S C 0.905 175.507 174.600 0.003 0.000 1.141 101 S CA -0.631 57.570 58.200 0.002 0.000 1.027 101 S CB 1.935 65.136 63.200 0.002 0.000 1.043 101 S HN 0.768 nan 8.310 nan 0.000 0.530 102 R N 0.891 121.393 120.500 0.002 0.000 2.120 102 R HA -0.070 4.270 4.340 -0.000 0.000 0.234 102 R C 2.181 178.482 176.300 0.002 0.000 1.123 102 R CA 1.686 57.788 56.100 0.002 0.000 0.975 102 R CB -1.531 28.770 30.300 0.002 0.000 0.866 102 R HN 0.875 nan 8.270 nan 0.000 0.446 103 A N 0.893 123.714 122.820 0.002 0.000 1.877 103 A HA -0.230 4.090 4.320 -0.000 0.000 0.216 103 A C 2.165 179.750 177.584 0.003 0.000 1.186 103 A CA 1.573 53.611 52.037 0.002 0.000 0.620 103 A CB -0.470 18.532 19.000 0.002 0.000 0.822 103 A HN 0.454 nan 8.150 nan 0.000 0.443 104 Q N -0.155 119.647 119.800 0.003 0.000 2.077 104 Q HA -0.161 4.179 4.340 -0.000 0.000 0.206 104 Q C 2.069 178.072 176.000 0.004 0.000 0.989 104 Q CA 1.846 57.651 55.803 0.003 0.000 0.853 104 Q CB -0.484 28.256 28.738 0.004 0.000 0.907 104 Q HN 0.700 nan 8.270 nan 0.000 0.418 105 L N 0.097 121.323 121.223 0.004 0.000 2.042 105 L HA -0.268 4.072 4.340 -0.000 0.000 0.210 105 L C 2.634 179.506 176.870 0.004 0.000 1.076 105 L CA 1.530 56.372 54.840 0.004 0.000 0.749 105 L CB -0.441 41.620 42.059 0.004 0.000 0.893 105 L HN 0.333 nan 8.230 nan 0.000 0.432 106 Q N -0.059 119.743 119.800 0.003 0.000 2.137 106 Q HA -0.210 4.130 4.340 -0.000 0.000 0.198 106 Q C 2.156 178.158 176.000 0.003 0.000 0.960 106 Q CA 1.103 56.907 55.803 0.003 0.000 0.847 106 Q CB 0.143 28.883 28.738 0.002 0.000 0.915 106 Q HN 0.426 nan 8.270 nan 0.000 0.448 107 E N 0.371 120.573 120.200 0.003 0.000 2.070 107 E HA -0.234 4.116 4.350 -0.000 0.000 0.197 107 E C 1.875 178.478 176.600 0.004 0.000 1.004 107 E CA 1.474 57.876 56.400 0.003 0.000 0.805 107 E CB -0.146 29.555 29.700 0.003 0.000 0.744 107 E HN 0.434 nan 8.360 nan 0.000 0.451 108 I N 0.857 121.430 120.570 0.005 0.000 2.163 108 I HA -0.312 3.858 4.170 -0.000 0.000 0.243 108 I C 2.568 178.689 176.117 0.006 0.000 1.085 108 I CA 1.186 62.489 61.300 0.006 0.000 1.347 108 I CB -0.372 37.632 38.000 0.006 0.000 1.044 108 I HN 0.209 nan 8.210 nan 0.000 0.408 109 A N -0.145 122.678 122.820 0.005 0.000 2.024 109 A HA -0.260 4.060 4.320 -0.000 0.000 0.220 109 A C 2.199 179.785 177.584 0.004 0.000 1.164 109 A CA 1.574 53.613 52.037 0.005 0.000 0.643 109 A CB -0.548 18.454 19.000 0.004 0.000 0.806 109 A HN 0.539 nan 8.150 nan 0.000 0.451 110 Q N -1.315 118.487 119.800 0.003 0.000 2.311 110 Q HA -0.057 4.283 4.340 -0.000 0.000 0.203 110 Q C 1.771 177.773 176.000 0.003 0.000 0.954 110 Q CA 1.472 57.276 55.803 0.003 0.000 0.885 110 Q CB -0.067 28.672 28.738 0.002 0.000 0.963 110 Q HN 0.675 nan 8.270 nan 0.000 0.471 111 T N 0.511 115.068 114.554 0.004 0.000 2.939 111 T HA -0.054 4.296 4.350 -0.000 0.000 0.254 111 T C 1.688 176.392 174.700 0.007 0.000 1.041 111 T CA 0.833 62.937 62.100 0.006 0.000 1.142 111 T CB 0.039 68.911 68.868 0.007 0.000 0.874 111 T HN 0.012 nan 8.240 nan 0.000 0.452 112 K N 1.609 122.014 120.400 0.008 0.000 2.097 112 K HA 0.155 4.475 4.320 -0.000 0.000 0.206 112 K C 1.057 177.661 176.600 0.008 0.000 1.049 112 K CA 0.974 57.267 56.287 0.010 0.000 0.933 112 K CB -0.626 31.881 32.500 0.011 0.000 0.717 112 K HN 0.362 nan 8.250 nan 0.000 0.442 113 A N -0.860 121.963 122.820 0.005 0.000 5.813 113 A HA -0.296 4.024 4.320 -0.000 0.000 0.291 113 A C 1.359 178.944 177.584 0.002 0.000 1.970 113 A CA 1.461 53.500 52.037 0.003 0.000 0.717 113 A CB -2.102 16.898 19.000 0.001 0.000 1.222 113 A HN 0.761 nan 8.150 nan 0.000 0.377 114 A N -0.852 121.968 122.820 -0.000 0.000 2.277 114 A HA 0.166 4.486 4.320 -0.000 0.000 0.208 114 A C 1.328 178.911 177.584 -0.001 0.000 1.202 114 A CA 2.089 54.126 52.037 -0.001 0.000 0.762 114 A CB -1.107 17.891 19.000 -0.004 0.000 0.770 114 A HN 0.980 nan 8.150 nan 0.000 0.487 115 D N -0.353 120.049 120.400 0.003 0.000 2.149 115 D HA -0.105 4.535 4.640 -0.000 0.000 0.198 115 D C 0.996 177.299 176.300 0.004 0.000 0.990 115 D CA 1.144 55.148 54.000 0.005 0.000 0.839 115 D CB -0.055 40.751 40.800 0.011 0.000 0.948 115 D HN 0.473 nan 8.370 nan 0.000 0.460 116 M N 0.254 119.856 119.600 0.004 0.000 2.634 116 M HA 0.190 4.670 4.480 -0.000 0.000 0.211 116 M C -0.642 175.659 176.300 0.002 0.000 1.019 116 M CA -0.190 55.112 55.300 0.004 0.000 0.834 116 M CB 1.579 34.182 32.600 0.005 0.000 1.376 116 M HN -0.274 nan 8.290 nan 0.000 0.465 117 T N 1.222 115.776 114.554 0.000 0.000 4.475 117 T HA 0.197 4.547 4.350 -0.000 0.000 0.254 117 T C 1.062 175.762 174.700 -0.000 0.000 1.160 117 T CA -0.251 61.848 62.100 -0.001 0.000 1.091 117 T CB -0.490 68.376 68.868 -0.002 0.000 1.377 117 T HN 0.696 nan 8.240 nan 0.000 1.057 118 G N 0.572 109.373 108.800 0.001 0.000 2.684 118 G HA2 0.434 4.393 3.960 -0.000 0.000 0.255 118 G HA3 0.434 4.393 3.960 -0.000 0.000 0.255 118 G C 1.167 176.067 174.900 0.001 0.000 1.219 118 G CA -0.308 44.792 45.100 0.001 0.000 0.901 118 G HN 0.506 nan 8.290 nan 0.000 0.548 119 A N -0.078 122.742 122.820 0.001 0.000 1.902 119 A HA 0.142 4.462 4.320 -0.000 0.000 0.217 119 A C 1.116 178.700 177.584 0.000 0.000 1.181 119 A CA 2.180 54.218 52.037 0.001 0.000 0.623 119 A CB -0.554 18.447 19.000 0.001 0.000 0.818 119 A HN 0.886 nan 8.150 nan 0.000 0.443 120 D N -4.425 115.976 120.400 0.001 0.000 2.610 120 D HA 0.412 5.051 4.640 -0.000 0.000 0.271 120 D C 0.608 176.908 176.300 0.001 0.000 1.174 120 D CA -0.808 53.193 54.000 0.001 0.000 0.949 120 D CB 0.271 41.072 40.800 0.001 0.000 1.430 120 D HN -0.176 nan 8.370 nan 0.000 0.467 121 I N 0.119 120.690 120.570 0.001 0.000 2.208 121 I HA -0.189 3.981 4.170 -0.000 0.000 0.245 121 I C 1.509 177.627 176.117 0.002 0.000 1.097 121 I CA 1.707 63.008 61.300 0.001 0.000 1.363 121 I CB -0.742 37.258 38.000 0.001 0.000 1.051 121 I HN 0.577 nan 8.210 nan 0.000 0.413 122 E N -0.260 119.941 120.200 0.001 0.000 2.435 122 E HA -0.017 4.332 4.350 -0.000 0.000 0.195 122 E C 2.059 178.661 176.600 0.002 0.000 1.029 122 E CA 0.624 57.026 56.400 0.002 0.000 0.865 122 E CB 0.170 29.871 29.700 0.001 0.000 0.833 122 E HN 0.489 nan 8.360 nan 0.000 0.510 123 A N 1.419 124.240 122.820 0.002 0.000 1.844 123 A HA -0.118 4.202 4.320 -0.000 0.000 0.212 123 A C 2.118 179.704 177.584 0.002 0.000 1.221 123 A CA 0.868 52.906 52.037 0.002 0.000 0.607 123 A CB -0.503 18.498 19.000 0.002 0.000 0.878 123 A HN 0.239 nan 8.150 nan 0.000 0.451 124 M N -0.439 119.162 119.600 0.002 0.000 2.089 124 M HA -0.219 4.261 4.480 -0.000 0.000 0.257 124 M C 2.105 178.407 176.300 0.003 0.000 1.071 124 M CA 2.554 57.856 55.300 0.003 0.000 1.096 124 M CB -0.528 32.073 32.600 0.002 0.000 1.330 124 M HN 0.422 nan 8.290 nan 0.000 0.403 125 T N 0.451 115.007 114.554 0.003 0.000 2.918 125 T HA -0.122 4.228 4.350 -0.000 0.000 0.271 125 T C 1.484 176.186 174.700 0.004 0.000 1.104 125 T CA 1.224 63.327 62.100 0.004 0.000 1.114 125 T CB -0.274 68.596 68.868 0.003 0.000 0.855 125 T HN 0.453 nan 8.240 nan 0.000 0.518 126 R N 1.188 121.690 120.500 0.004 0.000 2.280 126 R HA 0.057 4.397 4.340 -0.000 0.000 0.207 126 R C 2.733 179.036 176.300 0.004 0.000 1.043 126 R CA 1.108 57.210 56.100 0.004 0.000 1.006 126 R CB -1.039 29.263 30.300 0.003 0.000 0.885 126 R HN 0.663 nan 8.270 nan 0.000 0.467 127 S N 1.001 116.704 115.700 0.005 0.000 2.368 127 S HA -0.087 4.383 4.470 -0.000 0.000 0.225 127 S C 2.028 176.632 174.600 0.006 0.000 1.030 127 S CA 0.795 58.998 58.200 0.005 0.000 0.999 127 S CB -0.210 62.993 63.200 0.006 0.000 0.844 127 S HN 0.039 nan 8.310 nan 0.000 0.459 128 I N 2.400 122.974 120.570 0.006 0.000 2.090 128 I HA -0.103 4.067 4.170 -0.000 0.000 0.236 128 I C 2.831 178.951 176.117 0.005 0.000 1.064 128 I CA 1.570 62.873 61.300 0.006 0.000 1.324 128 I CB -1.777 36.226 38.000 0.006 0.000 1.044 128 I HN 0.422 nan 8.210 nan 0.000 0.399 129 E N 0.881 121.084 120.200 0.004 0.000 2.147 129 E HA -0.226 4.124 4.350 -0.000 0.000 0.199 129 E C 2.232 178.834 176.600 0.004 0.000 1.005 129 E CA 1.567 57.969 56.400 0.004 0.000 0.810 129 E CB -0.205 29.497 29.700 0.003 0.000 0.736 129 E HN 0.574 nan 8.360 nan 0.000 0.460 130 G N -0.600 108.203 108.800 0.004 0.000 2.464 130 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.214 130 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.214 130 G C 1.598 176.501 174.900 0.004 0.000 1.218 130 G CA 1.185 46.287 45.100 0.004 0.000 0.794 130 G HN 0.327 nan 8.290 nan 0.000 0.542 131 T N 0.888 115.445 114.554 0.005 0.000 2.962 131 T HA 0.156 4.506 4.350 -0.000 0.000 0.270 131 T C 2.616 177.319 174.700 0.004 0.000 1.088 131 T CA 1.665 63.768 62.100 0.005 0.000 1.127 131 T CB -0.471 68.400 68.868 0.006 0.000 0.883 131 T HN 0.332 nan 8.240 nan 0.000 0.493 132 A N 1.916 124.739 122.820 0.004 0.000 1.884 132 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 132 A C 2.452 180.038 177.584 0.003 0.000 1.197 132 A CA 1.855 53.895 52.037 0.004 0.000 0.637 132 A CB -0.632 18.370 19.000 0.004 0.000 0.827 132 A HN 0.563 nan 8.150 nan 0.000 0.450 133 R N -0.590 119.912 120.500 0.003 0.000 2.092 133 R HA -0.053 4.287 4.340 -0.000 0.000 0.231 133 R C 2.613 178.915 176.300 0.003 0.000 1.119 133 R CA 1.336 57.437 56.100 0.003 0.000 0.970 133 R CB -0.397 29.904 30.300 0.003 0.000 0.864 133 R HN 0.550 nan 8.270 nan 0.000 0.440 134 S N 1.789 117.490 115.700 0.003 0.000 2.351 134 S HA -0.203 4.267 4.470 -0.000 0.000 0.220 134 S C 1.996 176.597 174.600 0.002 0.000 1.035 134 S CA 1.957 60.158 58.200 0.003 0.000 1.031 134 S CB -0.248 62.954 63.200 0.003 0.000 0.928 134 S HN 0.455 nan 8.310 nan 0.000 0.433 135 M N 0.255 119.857 119.600 0.003 0.000 2.549 135 M HA 0.191 4.671 4.480 -0.000 0.000 0.260 135 M C 1.192 177.493 176.300 0.002 0.000 1.076 135 M CA 1.629 56.930 55.300 0.002 0.000 1.090 135 M CB -0.170 32.432 32.600 0.003 0.000 1.418 135 M HN 0.394 nan 8.290 nan 0.000 0.486 136 G N 1.534 110.335 108.800 0.002 0.000 2.151 136 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.140 136 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.140 136 G C -0.333 174.568 174.900 0.002 0.000 1.020 136 G CA -0.360 44.742 45.100 0.002 0.000 0.688 136 G HN 0.423 nan 8.290 nan 0.000 0.500 137 L N 1.525 122.749 121.223 0.002 0.000 2.290 137 L HA 0.489 4.829 4.340 -0.000 0.000 0.284 137 L C 0.897 177.769 176.870 0.002 0.000 1.078 137 L CA -1.014 53.827 54.840 0.003 0.000 0.815 137 L CB 1.619 43.680 42.059 0.003 0.000 1.162 137 L HN -0.090 nan 8.230 nan 0.000 0.435 138 V N 4.584 124.499 119.914 0.002 0.000 2.450 138 V HA -0.004 4.116 4.120 -0.000 0.000 0.281 138 V C 0.426 176.521 176.094 0.002 0.000 1.019 138 V CA -0.339 61.962 62.300 0.002 0.000 1.062 138 V CB 1.149 32.973 31.823 0.002 0.000 0.979 138 V HN 0.536 nan 8.190 nan 0.000 0.477 139 V N 2.875 122.790 119.914 0.002 0.000 2.320 139 V HA 0.557 4.677 4.120 -0.000 0.000 0.265 139 V C -0.090 176.006 176.094 0.002 0.000 1.048 139 V CA -0.522 61.779 62.300 0.002 0.000 0.865 139 V CB 0.875 32.700 31.823 0.003 0.000 1.043 139 V HN 0.912 nan 8.190 nan 0.000 0.474 140 E N 3.092 123.293 120.200 0.002 0.000 2.166 140 E HA 0.530 4.879 4.350 -0.000 0.000 0.275 140 E C -1.157 175.444 176.600 0.002 0.000 0.941 140 E CA -0.542 55.859 56.400 0.002 0.000 0.784 140 E CB 1.926 31.627 29.700 0.002 0.000 1.115 140 E HN 0.908 nan 8.360 nan 0.000 0.399 141 D N 0.000 120.401 120.400 0.002 0.000 6.856 141 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 141 D CA 0.000 54.001 54.000 0.002 0.000 0.868 141 D CB 0.000 40.801 40.800 0.002 0.000 0.688 141 D HN 0.000 nan 8.370 nan 0.000 0.683