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 3bo7_1_A DATA FIRST_RESID 5 DATA SEQUENCE KKGYLRIVTT QGSLNIELHA DMAPRACDSF LRLCAVKYFD DTIFHRCIRN DATA SEQUENCE FMIQGGRAEL RQPXXXXXXX QSPRSISGFP GGAPFEDEFD NRLVHQGIGV DATA SEQUENCE LSMANDGKHS NLSEFFITFK SCEHLNNKHT IFGRVVGGLD VLRQWEKLET DATA SEQUENCE DKKDKPLKPP KVEEIIVFKN PF 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.537 176.600 -0.104 0.000 0.988 5 K CA 0.000 56.243 56.287 -0.073 0.000 0.838 5 K CB 0.000 32.419 32.500 -0.136 0.000 1.064 6 K N 1.814 122.146 120.400 -0.113 0.000 2.281 6 K HA 0.613 4.933 4.320 0.000 0.000 0.242 6 K C -0.173 176.211 176.600 -0.360 0.000 0.971 6 K CA -1.181 54.955 56.287 -0.253 0.000 0.834 6 K CB 2.393 34.703 32.500 -0.317 0.000 1.181 6 K HN 0.745 nan 8.250 nan 0.000 0.435 7 G N 0.807 109.328 108.800 -0.465 0.000 2.417 7 G HA2 0.586 4.546 3.960 0.000 0.000 0.334 7 G HA3 0.586 4.546 3.960 0.000 0.000 0.334 7 G C -1.478 173.029 174.900 -0.655 0.000 1.150 7 G CA -0.356 44.536 45.100 -0.346 0.000 0.923 7 G HN 0.374 nan 8.290 nan 0.000 0.485 8 Y N -0.075 120.251 120.300 0.043 0.000 2.442 8 Y HA 0.617 5.168 4.550 0.000 0.000 0.344 8 Y C -0.083 175.932 175.900 0.192 0.000 0.976 8 Y CA -0.885 57.258 58.100 0.071 0.000 1.040 8 Y CB 2.449 40.940 38.460 0.053 0.000 1.228 8 Y HN 0.683 nan 8.280 nan 0.000 0.451 9 L N 0.223 121.637 121.223 0.319 0.000 2.582 9 L HA 0.750 5.090 4.340 0.000 0.000 0.257 9 L C -1.335 175.716 176.870 0.303 0.000 0.974 9 L CA -1.244 53.789 54.840 0.321 0.000 0.851 9 L CB 2.380 44.549 42.059 0.184 0.000 1.424 9 L HN 0.605 nan 8.230 nan 0.000 0.412 10 R N 1.883 122.581 120.500 0.330 0.000 2.437 10 R HA 0.729 5.069 4.340 0.000 0.000 0.310 10 R C -1.388 175.022 176.300 0.184 0.000 0.955 10 R CA -0.636 55.619 56.100 0.259 0.000 0.851 10 R CB 1.259 31.777 30.300 0.364 0.000 1.161 10 R HN 0.868 nan 8.270 nan 0.000 0.446 11 I N 5.318 125.992 120.570 0.172 0.000 2.312 11 I HA 0.169 4.339 4.170 0.000 0.000 0.291 11 I C -0.318 175.929 176.117 0.218 0.000 1.031 11 I CA -0.744 60.682 61.300 0.211 0.000 1.293 11 I CB 1.664 39.834 38.000 0.283 0.000 1.403 11 I HN 0.289 nan 8.210 nan 0.000 0.484 12 V N 5.783 125.819 119.914 0.202 0.000 2.350 12 V HA 0.330 4.450 4.120 0.000 0.000 0.276 12 V C 0.521 176.749 176.094 0.222 0.000 1.028 12 V CA -0.426 61.986 62.300 0.186 0.000 0.860 12 V CB 1.078 32.984 31.823 0.139 0.000 0.990 12 V HN 0.861 nan 8.190 nan 0.000 0.453 13 T N 0.250 114.960 114.554 0.259 0.000 2.938 13 T HA 0.298 4.648 4.350 0.000 0.000 0.285 13 T C 1.222 176.045 174.700 0.205 0.000 1.028 13 T CA 0.182 62.446 62.100 0.273 0.000 1.005 13 T CB 1.662 70.759 68.868 0.381 0.000 1.157 13 T HN 0.697 nan 8.240 nan 0.000 0.550 14 T N -1.480 113.175 114.554 0.168 0.000 3.098 14 T HA 0.040 4.390 4.350 0.000 0.000 0.266 14 T C 0.852 175.636 174.700 0.141 0.000 1.145 14 T CA 0.676 62.852 62.100 0.126 0.000 1.092 14 T CB -0.419 68.503 68.868 0.091 0.000 0.908 14 T HN 0.730 nan 8.240 nan 0.000 0.526 15 Q N 0.527 120.455 119.800 0.213 0.000 2.139 15 Q HA 0.514 4.854 4.340 0.000 0.000 0.301 15 Q C 0.228 176.445 176.000 0.361 0.000 0.874 15 Q CA -0.425 55.541 55.803 0.271 0.000 1.116 15 Q CB 1.243 30.152 28.738 0.284 0.000 1.278 15 Q HN 0.634 nan 8.270 nan 0.000 0.426 16 G N 0.171 109.115 108.800 0.239 0.000 2.440 16 G HA2 -0.064 3.896 3.960 0.000 0.000 0.684 16 G HA3 -0.064 3.896 3.960 0.000 0.000 0.684 16 G C -0.967 174.019 174.900 0.143 0.000 1.309 16 G CA -0.925 44.255 45.100 0.133 0.000 0.931 16 G HN 0.036 nan 8.290 nan 0.000 0.612 17 S N -0.754 114.972 115.700 0.045 0.000 2.536 17 S HA 0.832 5.302 4.470 0.000 0.000 0.298 17 S C -0.209 174.378 174.600 -0.021 0.000 1.083 17 S CA -0.686 57.551 58.200 0.063 0.000 0.995 17 S CB 1.508 64.754 63.200 0.076 0.000 1.058 17 S HN 0.687 nan 8.310 nan 0.000 0.488 18 L N 2.796 124.030 121.223 0.019 0.000 2.362 18 L HA 0.525 4.865 4.340 0.000 0.000 0.275 18 L C -0.695 176.184 176.870 0.015 0.000 0.998 18 L CA -0.940 53.879 54.840 -0.035 0.000 0.820 18 L CB 1.510 43.537 42.059 -0.053 0.000 1.270 18 L HN 0.467 nan 8.230 nan 0.000 0.415 19 N N 3.977 122.668 118.700 -0.015 0.000 2.434 19 N HA 0.597 5.338 4.740 0.000 0.000 0.272 19 N C -0.871 174.627 175.510 -0.019 0.000 1.040 19 N CA -0.083 52.970 53.050 0.006 0.000 0.956 19 N CB 1.959 40.430 38.487 -0.027 0.000 1.108 19 N HN 0.442 nan 8.380 nan 0.000 0.481 20 I N 0.576 121.147 120.570 0.001 0.000 2.533 20 I HA 0.206 4.376 4.170 0.000 0.000 0.290 20 I C 0.082 176.141 176.117 -0.095 0.000 1.056 20 I CA -0.695 60.548 61.300 -0.095 0.000 1.057 20 I CB 2.415 40.308 38.000 -0.178 0.000 1.240 20 I HN 0.352 nan 8.210 nan 0.000 0.423 21 E N 6.962 127.038 120.200 -0.206 0.000 2.175 21 E HA 0.500 4.850 4.350 0.000 0.000 0.278 21 E C -1.511 174.728 176.600 -0.601 0.000 0.969 21 E CA -0.603 55.556 56.400 -0.403 0.000 0.796 21 E CB 1.230 30.779 29.700 -0.253 0.000 1.104 21 E HN 0.501 nan 8.360 nan 0.000 0.395 22 L N 4.786 125.651 121.223 -0.596 0.000 2.282 22 L HA 0.265 4.605 4.340 0.000 0.000 0.288 22 L C 0.062 176.689 176.870 -0.405 0.000 1.033 22 L CA -0.922 53.627 54.840 -0.485 0.000 0.807 22 L CB 1.075 42.993 42.059 -0.235 0.000 1.209 22 L HN 0.593 nan 8.230 nan 0.000 0.423 23 H N 3.929 122.934 119.070 -0.109 0.000 2.966 23 H HA 0.121 4.677 4.556 0.000 0.000 0.217 23 H C 1.135 176.483 175.328 0.033 0.000 1.906 23 H CA -0.021 55.997 56.048 -0.050 0.000 1.351 23 H CB 0.180 29.922 29.762 -0.034 0.000 1.722 23 H HN 0.775 nan 8.280 nan 0.000 0.562 24 A N 1.567 124.452 122.820 0.108 0.000 2.131 24 A HA -0.198 4.122 4.320 0.000 0.000 0.220 24 A C 2.007 179.687 177.584 0.159 0.000 1.158 24 A CA 1.453 53.608 52.037 0.197 0.000 0.665 24 A CB -0.034 18.983 19.000 0.027 0.000 0.795 24 A HN 0.540 nan 8.150 nan 0.000 0.460 25 D N -0.997 119.459 120.400 0.093 0.000 2.194 25 D HA -0.082 4.558 4.640 0.000 0.000 0.204 25 D C 1.607 177.955 176.300 0.080 0.000 0.964 25 D CA 1.153 55.194 54.000 0.069 0.000 0.846 25 D CB -0.322 40.501 40.800 0.038 0.000 0.962 25 D HN 0.523 nan 8.370 nan 0.000 0.490 26 M N -0.593 119.066 119.600 0.098 0.000 2.449 26 M HA 0.331 4.811 4.480 0.000 0.000 0.262 26 M C 0.499 176.862 176.300 0.105 0.000 1.152 26 M CA 0.231 55.578 55.300 0.077 0.000 1.104 26 M CB 1.405 34.022 32.600 0.028 0.000 1.416 26 M HN 0.057 nan 8.290 nan 0.000 0.519 27 A N 0.823 123.733 122.820 0.151 0.000 3.308 27 A HA 0.410 4.731 4.320 0.000 0.000 0.275 27 A C -2.091 175.580 177.584 0.144 0.000 0.950 27 A CA -1.026 51.102 52.037 0.150 0.000 0.987 27 A CB -0.195 18.933 19.000 0.213 0.000 1.146 27 A HN 0.031 nan 8.150 nan 0.000 0.488 28 P HA -0.225 nan 4.420 nan 0.000 0.216 28 P C 1.383 178.623 177.300 -0.099 0.000 1.153 28 P CA 1.216 64.418 63.100 0.171 0.000 0.858 28 P CB 0.157 31.964 31.700 0.179 0.000 0.789 29 R N -0.235 120.196 120.500 -0.116 0.000 2.075 29 R HA 0.012 4.352 4.340 0.000 0.000 0.232 29 R C 2.438 178.459 176.300 -0.466 0.000 1.126 29 R CA 1.508 57.478 56.100 -0.216 0.000 0.963 29 R CB -1.275 28.902 30.300 -0.204 0.000 0.858 29 R HN 0.173 nan 8.270 nan 0.000 0.435 30 A N 0.620 123.244 122.820 -0.326 0.000 1.930 30 A HA -0.133 4.188 4.320 0.000 0.000 0.217 30 A C 2.530 179.907 177.584 -0.346 0.000 1.175 30 A CA 1.253 53.070 52.037 -0.366 0.000 0.627 30 A CB -0.646 18.252 19.000 -0.170 0.000 0.815 30 A HN 0.377 nan 8.150 nan 0.000 0.443 31 C N -0.892 118.353 119.300 -0.093 0.000 2.453 31 C HA -0.060 4.400 4.460 0.000 0.000 0.277 31 C C 2.491 177.475 174.990 -0.010 0.000 1.262 31 C CA 1.066 60.150 59.018 0.111 0.000 1.718 31 C CB -1.013 26.906 27.740 0.299 0.000 2.031 31 C HN 0.698 nan 8.230 nan 0.000 0.480 32 D N 0.688 120.863 120.400 -0.375 0.000 2.092 32 D HA -0.139 4.501 4.640 0.000 0.000 0.193 32 D C 2.352 178.322 176.300 -0.550 0.000 0.994 32 D CA 1.905 55.526 54.000 -0.631 0.000 0.828 32 D CB -0.377 39.884 40.800 -0.899 0.000 0.963 32 D HN 0.389 nan 8.370 nan 0.000 0.450 33 S N -1.298 113.894 115.700 -0.847 0.000 2.365 33 S HA -0.227 4.244 4.470 0.000 0.000 0.225 33 S C 2.054 176.406 174.600 -0.412 0.000 1.039 33 S CA 1.359 58.949 58.200 -1.018 0.000 1.033 33 S CB -0.818 61.728 63.200 -1.089 0.000 0.887 33 S HN 0.373 nan 8.310 nan 0.000 0.447 34 F N 1.533 121.301 119.950 -0.303 0.000 2.134 34 F HA 0.025 4.552 4.527 0.000 0.000 0.299 34 F C 1.918 177.731 175.800 0.022 0.000 1.097 34 F CA 1.556 59.531 58.000 -0.041 0.000 1.264 34 F CB -0.251 38.752 39.000 0.005 0.000 1.001 34 F HN 0.203 nan 8.300 nan 0.000 0.479 35 L N -0.322 120.985 121.223 0.141 0.000 2.109 35 L HA -0.148 4.193 4.340 0.000 0.000 0.207 35 L C 2.534 179.388 176.870 -0.027 0.000 1.086 35 L CA 1.074 55.973 54.840 0.099 0.000 0.760 35 L CB -0.594 41.567 42.059 0.170 0.000 0.910 35 L HN 0.001 nan 8.230 nan 0.000 0.437 36 R N -0.048 120.372 120.500 -0.134 0.000 2.120 36 R HA -0.128 4.212 4.340 0.000 0.000 0.234 36 R C 2.223 178.409 176.300 -0.189 0.000 1.123 36 R CA 1.144 57.138 56.100 -0.176 0.000 0.975 36 R CB -0.303 29.826 30.300 -0.285 0.000 0.866 36 R HN 0.356 nan 8.270 nan 0.000 0.446 37 L N -0.573 120.501 121.223 -0.248 0.000 2.095 37 L HA -0.149 4.191 4.340 0.000 0.000 0.204 37 L C 2.542 179.346 176.870 -0.110 0.000 1.080 37 L CA 0.689 55.339 54.840 -0.316 0.000 0.759 37 L CB -0.385 41.303 42.059 -0.619 0.000 0.914 37 L HN 0.274 nan 8.230 nan 0.000 0.439 38 C N 0.100 119.383 119.300 -0.028 0.000 2.403 38 C HA -0.228 4.232 4.460 0.000 0.000 0.277 38 C C 3.149 178.152 174.990 0.021 0.000 1.248 38 C CA 0.848 59.894 59.018 0.047 0.000 1.762 38 C CB -1.103 26.655 27.740 0.029 0.000 2.014 38 C HN 0.624 nan 8.230 nan 0.000 0.486 39 A N 0.653 123.466 122.820 -0.011 0.000 1.908 39 A HA -0.117 4.203 4.320 0.000 0.000 0.218 39 A C 1.992 179.569 177.584 -0.011 0.000 1.181 39 A CA 2.306 54.336 52.037 -0.011 0.000 0.627 39 A CB -0.693 18.293 19.000 -0.022 0.000 0.818 39 A HN 0.830 nan 8.150 nan 0.000 0.445 40 V N -5.046 114.855 119.914 -0.021 0.000 3.421 40 V HA 0.254 4.374 4.120 0.000 0.000 0.316 40 V C 0.379 176.477 176.094 0.007 0.000 1.347 40 V CA 0.344 62.637 62.300 -0.012 0.000 1.183 40 V CB -0.541 31.267 31.823 -0.025 0.000 1.092 40 V HN 0.415 nan 8.190 nan 0.000 0.433 41 K N -1.209 119.205 120.400 0.022 0.000 3.274 41 K HA -0.345 3.975 4.320 0.000 0.000 0.300 41 K C 0.616 177.231 176.600 0.025 0.000 1.230 41 K CA 1.498 57.807 56.287 0.037 0.000 0.884 41 K CB -2.883 29.628 32.500 0.018 0.000 1.242 41 K HN 0.741 nan 8.250 nan 0.000 0.467 42 Y N 0.345 120.540 120.300 -0.175 0.000 2.132 42 Y HA -0.284 4.266 4.550 0.000 0.000 0.280 42 Y C 1.885 177.573 175.900 -0.353 0.000 1.193 42 Y CA 2.466 60.367 58.100 -0.332 0.000 1.157 42 Y CB -0.312 37.814 38.460 -0.556 0.000 0.966 42 Y HN 0.154 nan 8.280 nan 0.000 0.511 43 F N 0.099 120.077 119.950 0.046 0.000 2.710 43 F HA 0.057 4.584 4.527 0.000 0.000 0.298 43 F C 0.644 176.430 175.800 -0.025 0.000 1.137 43 F CA 0.146 58.146 58.000 0.000 0.000 1.444 43 F CB -0.475 38.563 39.000 0.065 0.000 1.111 43 F HN -0.132 nan 8.300 nan 0.000 0.580 44 D N 1.309 121.775 120.400 0.111 0.000 2.487 44 D HA 0.006 4.646 4.640 0.000 0.000 0.243 44 D C 0.581 176.890 176.300 0.015 0.000 1.154 44 D CA 0.904 54.946 54.000 0.070 0.000 0.876 44 D CB 0.182 41.005 40.800 0.039 0.000 1.161 44 D HN 0.139 nan 8.370 nan 0.000 0.478 45 D N -0.733 119.690 120.400 0.039 0.000 2.748 45 D HA -0.162 4.478 4.640 0.000 0.000 0.189 45 D C 0.275 176.569 176.300 -0.009 0.000 0.982 45 D CA 1.351 55.358 54.000 0.011 0.000 1.017 45 D CB -1.641 39.148 40.800 -0.018 0.000 1.076 45 D HN 0.582 nan 8.370 nan 0.000 0.446 46 T N -0.369 114.181 114.554 -0.007 0.000 2.856 46 T HA 0.463 4.813 4.350 0.000 0.000 0.306 46 T C 1.101 175.791 174.700 -0.016 0.000 1.062 46 T CA -0.474 61.609 62.100 -0.029 0.000 1.083 46 T CB 1.397 70.267 68.868 0.003 0.000 0.984 46 T HN 0.405 nan 8.240 nan 0.000 0.542 47 I N -2.317 118.220 120.570 -0.055 0.000 3.100 47 I HA 0.693 4.863 4.170 0.000 0.000 0.312 47 I C -0.929 175.089 176.117 -0.165 0.000 1.063 47 I CA -1.814 59.469 61.300 -0.028 0.000 1.031 47 I CB 1.397 39.408 38.000 0.019 0.000 1.243 47 I HN 0.469 nan 8.210 nan 0.000 0.483 48 F N 2.495 122.385 119.950 -0.100 0.000 2.303 48 F HA 0.297 4.824 4.527 0.000 0.000 0.368 48 F C 1.378 177.094 175.800 -0.139 0.000 1.105 48 F CA -0.360 57.536 58.000 -0.174 0.000 1.153 48 F CB 0.258 39.046 39.000 -0.355 0.000 1.362 48 F HN 0.528 nan 8.300 nan 0.000 0.511 49 H N 1.912 120.961 119.070 -0.034 0.000 2.575 49 H HA 0.272 4.828 4.556 0.000 0.000 0.267 49 H C 0.189 175.514 175.328 -0.006 0.000 0.966 49 H CA -0.123 55.908 56.048 -0.028 0.000 1.165 49 H CB 0.478 30.207 29.762 -0.055 0.000 1.433 49 H HN 0.492 nan 8.280 nan 0.000 0.544 50 R N 0.452 120.670 120.500 -0.471 0.000 2.515 50 R HA 0.456 4.796 4.340 0.000 0.000 0.291 50 R C -2.159 174.063 176.300 -0.130 0.000 1.046 50 R CA -0.468 55.468 56.100 -0.274 0.000 0.914 50 R CB 1.885 31.965 30.300 -0.366 0.000 1.191 50 R HN 0.250 nan 8.270 nan 0.000 0.435 51 C N 7.309 126.608 119.300 -0.002 0.000 2.522 51 C HA 0.573 5.033 4.460 0.000 0.000 0.344 51 C C -1.126 173.969 174.990 0.174 0.000 1.104 51 C CA -0.530 58.558 59.018 0.117 0.000 1.317 51 C CB 0.201 28.023 27.740 0.137 0.000 1.896 51 C HN 0.874 nan 8.230 nan 0.000 0.443 52 I N 5.995 126.719 120.570 0.257 0.000 2.411 52 I HA 0.416 4.586 4.170 0.000 0.000 0.284 52 I C 0.506 176.857 176.117 0.390 0.000 1.012 52 I CA -0.431 61.041 61.300 0.286 0.000 1.119 52 I CB 1.057 39.259 38.000 0.337 0.000 1.261 52 I HN 0.617 nan 8.210 nan 0.000 0.448 53 R N 5.109 125.746 120.500 0.228 0.000 2.566 53 R HA -0.090 4.250 4.340 0.000 0.000 0.273 53 R C 0.474 176.908 176.300 0.224 0.000 0.981 53 R CA 1.143 57.319 56.100 0.126 0.000 1.091 53 R CB -0.051 30.270 30.300 0.036 0.000 0.924 53 R HN 0.779 nan 8.270 nan 0.000 0.411 54 N N 0.904 119.737 118.700 0.222 0.000 2.800 54 N HA -0.281 4.459 4.740 0.000 0.000 0.250 54 N C -0.631 175.130 175.510 0.418 0.000 1.078 54 N CA 0.900 54.108 53.050 0.263 0.000 0.804 54 N CB -0.526 38.053 38.487 0.152 0.000 1.135 54 N HN 0.508 nan 8.380 nan 0.000 0.565 55 F N 0.130 120.277 119.950 0.328 0.000 1.901 55 F HA 0.553 5.081 4.527 0.000 0.000 0.224 55 F C -0.424 175.454 175.800 0.131 0.000 1.236 55 F CA 1.003 59.125 58.000 0.203 0.000 1.304 55 F CB 0.225 39.297 39.000 0.120 0.000 1.866 55 F HN -0.040 nan 8.300 nan 0.000 0.262 56 M N 0.730 120.121 119.600 -0.348 0.000 2.895 56 M HA 0.444 4.924 4.480 0.000 0.000 0.271 56 M C -2.081 173.823 176.300 -0.661 0.000 1.174 56 M CA -0.590 54.219 55.300 -0.818 0.000 0.816 56 M CB 2.129 34.235 32.600 -0.823 0.000 1.647 56 M HN 0.199 nan 8.290 nan 0.000 0.506 57 I N 0.772 120.956 120.570 -0.643 0.000 2.569 57 I HA 0.607 4.777 4.170 0.000 0.000 0.296 57 I C -1.409 174.695 176.117 -0.022 0.000 1.028 57 I CA -0.427 60.770 61.300 -0.173 0.000 1.082 57 I CB 1.906 39.932 38.000 0.044 0.000 1.264 57 I HN 0.921 nan 8.210 nan 0.000 0.429 58 Q N 5.216 124.975 119.800 -0.069 0.000 2.353 58 Q HA 0.702 5.042 4.340 0.000 0.000 0.268 58 Q C -1.074 174.713 176.000 -0.354 0.000 1.045 58 Q CA -0.664 55.026 55.803 -0.189 0.000 0.811 58 Q CB 2.205 30.757 28.738 -0.310 0.000 1.305 58 Q HN 0.897 nan 8.270 nan 0.000 0.447 59 G N -0.071 108.324 108.800 -0.675 0.000 2.975 59 G HA2 0.588 4.548 3.960 0.000 0.000 0.291 59 G HA3 0.588 4.548 3.960 0.000 0.000 0.291 59 G C 0.135 174.578 174.900 -0.762 0.000 1.334 59 G CA -0.244 44.305 45.100 -0.919 0.000 0.843 59 G HN 1.096 nan 8.290 nan 0.000 0.548 60 G N -1.253 107.331 108.800 -0.359 0.000 2.157 60 G HA2 -0.236 3.724 3.960 0.000 0.000 0.248 60 G HA3 -0.236 3.724 3.960 0.000 0.000 0.248 60 G C 0.509 175.557 174.900 0.246 0.000 0.979 60 G CA 0.717 46.013 45.100 0.328 0.000 0.650 60 G HN 0.706 nan 8.290 nan 0.000 0.529 61 R N 0.560 121.079 120.500 0.031 0.000 2.210 61 R HA 0.628 4.968 4.340 0.000 0.000 0.338 61 R C 1.813 178.040 176.300 -0.122 0.000 1.062 61 R CA 0.629 56.699 56.100 -0.051 0.000 0.902 61 R CB 0.240 30.401 30.300 -0.231 0.000 1.050 61 R HN 0.428 nan 8.270 nan 0.000 0.461 62 A N 4.217 126.961 122.820 -0.128 0.000 1.908 62 A HA -0.207 4.113 4.320 0.000 0.000 0.218 62 A C 1.562 179.036 177.584 -0.183 0.000 1.181 62 A CA 1.631 53.509 52.037 -0.265 0.000 0.627 62 A CB -0.255 18.609 19.000 -0.227 0.000 0.818 62 A HN 0.869 nan 8.150 nan 0.000 0.445 63 E N -0.346 119.776 120.200 -0.129 0.000 2.265 63 E HA -0.069 4.281 4.350 0.000 0.000 0.196 63 E C 1.303 177.828 176.600 -0.126 0.000 0.996 63 E CA 0.801 57.133 56.400 -0.113 0.000 0.832 63 E CB -0.186 29.457 29.700 -0.095 0.000 0.756 63 E HN 0.654 nan 8.360 nan 0.000 0.491 64 L N -0.045 121.084 121.223 -0.156 0.000 2.728 64 L HA 0.205 4.545 4.340 0.000 0.000 0.238 64 L C 0.754 177.556 176.870 -0.114 0.000 1.143 64 L CA -0.430 54.324 54.840 -0.143 0.000 0.937 64 L CB 0.239 42.175 42.059 -0.204 0.000 1.225 64 L HN -0.075 nan 8.230 nan 0.000 0.507 65 R N 1.891 122.313 120.500 -0.129 0.000 2.502 65 R HA -0.016 4.324 4.340 0.000 0.000 0.292 65 R C -0.114 176.137 176.300 -0.081 0.000 0.998 65 R CA 0.370 56.400 56.100 -0.118 0.000 1.056 65 R CB 0.329 30.527 30.300 -0.170 0.000 0.939 65 R HN 0.280 nan 8.270 nan 0.000 0.411 66 Q N 3.937 123.704 119.800 -0.055 0.000 2.810 66 Q HA 0.229 4.569 4.340 0.000 0.000 0.236 66 Q C -1.984 173.997 176.000 -0.031 0.000 1.278 66 Q CA -1.080 54.702 55.803 -0.036 0.000 1.065 66 Q CB 1.446 30.173 28.738 -0.019 0.000 1.364 66 Q HN 0.601 nan 8.270 nan 0.000 0.570 76 S N 2.301 117.972 115.700 -0.048 0.000 2.505 76 S HA 0.248 4.718 4.470 0.000 0.000 0.276 76 S C -1.642 172.917 174.600 -0.068 0.000 1.274 76 S CA -0.991 57.200 58.200 -0.016 0.000 1.053 76 S CB 0.937 64.186 63.200 0.082 0.000 0.919 76 S HN 0.288 nan 8.310 nan 0.000 0.490 77 P HA -0.034 nan 4.420 nan 0.000 0.220 77 P C 0.102 177.369 177.300 -0.055 0.000 1.152 77 P CA 0.719 63.781 63.100 -0.065 0.000 0.812 77 P CB 0.034 31.706 31.700 -0.045 0.000 0.792 78 R N -0.665 119.823 120.500 -0.019 0.000 2.643 78 R HA 0.578 4.919 4.340 0.000 0.000 0.272 78 R C -0.360 175.969 176.300 0.049 0.000 0.995 78 R CA -0.655 55.445 56.100 -0.001 0.000 1.032 78 R CB 0.516 30.818 30.300 0.004 0.000 1.126 78 R HN -0.312 nan 8.270 nan 0.000 0.505 79 S N 1.808 117.544 115.700 0.061 0.000 2.533 79 S HA 0.275 4.745 4.470 0.000 0.000 0.282 79 S C 0.279 174.934 174.600 0.092 0.000 1.304 79 S CA -0.436 57.843 58.200 0.132 0.000 1.063 79 S CB -0.142 63.121 63.200 0.106 0.000 0.881 79 S HN 0.502 nan 8.310 nan 0.000 0.493 80 I N -0.320 120.292 120.570 0.070 0.000 3.074 80 I HA 0.683 4.854 4.170 0.000 0.000 0.310 80 I C 0.078 176.127 176.117 -0.114 0.000 1.153 80 I CA -1.139 60.149 61.300 -0.019 0.000 0.993 80 I CB 2.032 40.013 38.000 -0.033 0.000 1.237 80 I HN 0.536 nan 8.210 nan 0.000 0.443 81 S N 1.544 117.227 115.700 -0.029 0.000 2.655 81 S HA 0.441 4.912 4.470 0.000 0.000 0.265 81 S C 1.086 175.533 174.600 -0.255 0.000 1.240 81 S CA -0.044 58.142 58.200 -0.023 0.000 0.986 81 S CB 1.129 64.517 63.200 0.313 0.000 0.985 81 S HN 1.042 nan 8.310 nan 0.000 0.562 82 G N -0.630 107.892 108.800 -0.463 0.000 2.650 82 G HA2 0.163 4.123 3.960 0.000 0.000 0.214 82 G HA3 0.163 4.123 3.960 0.000 0.000 0.214 82 G C -0.001 174.623 174.900 -0.460 0.000 1.136 82 G CA -0.170 44.607 45.100 -0.538 0.000 0.789 82 G HN 0.503 nan 8.290 nan 0.000 0.536 83 F N 1.471 121.343 119.950 -0.130 0.000 2.410 83 F HA 0.335 4.862 4.527 0.000 0.000 0.334 83 F C -1.506 174.248 175.800 -0.077 0.000 1.134 83 F CA -3.035 54.898 58.000 -0.111 0.000 1.227 83 F CB 0.233 39.170 39.000 -0.106 0.000 1.194 83 F HN -0.147 nan 8.300 nan 0.000 0.571 84 P HA 0.129 nan 4.420 nan 0.000 0.261 84 P C 0.703 178.037 177.300 0.056 0.000 1.183 84 P CA 0.992 64.128 63.100 0.059 0.000 0.761 84 P CB 0.513 32.236 31.700 0.039 0.000 0.785 85 G N 3.060 111.880 108.800 0.034 0.000 2.279 85 G HA2 -0.166 3.794 3.960 0.000 0.000 0.223 85 G HA3 -0.166 3.794 3.960 0.000 0.000 0.223 85 G C 0.840 175.762 174.900 0.037 0.000 1.015 85 G CA 0.244 45.362 45.100 0.030 0.000 0.621 85 G HN 1.041 nan 8.290 nan 0.000 0.506 86 G N 0.029 108.862 108.800 0.055 0.000 2.153 86 G HA2 0.183 4.143 3.960 0.000 0.000 0.252 86 G HA3 0.183 4.143 3.960 0.000 0.000 0.252 86 G C 0.906 175.854 174.900 0.081 0.000 0.994 86 G CA 1.216 46.344 45.100 0.048 0.000 0.698 86 G HN 2.360 nan 8.290 nan 0.000 0.521 87 A N 0.685 123.567 122.820 0.104 0.000 2.425 87 A HA 0.672 4.992 4.320 0.000 0.000 0.242 87 A C -0.884 176.788 177.584 0.147 0.000 1.077 87 A CA -0.444 51.649 52.037 0.093 0.000 0.781 87 A CB 0.325 19.364 19.000 0.066 0.000 1.020 87 A HN 0.297 nan 8.150 nan 0.000 0.494 88 P HA 0.298 nan 4.420 nan 0.000 0.269 88 P C -0.831 176.535 177.300 0.109 0.000 1.215 88 P CA 0.330 63.450 63.100 0.034 0.000 0.780 88 P CB 0.258 31.942 31.700 -0.026 0.000 0.898 89 F N -1.709 118.290 119.950 0.082 0.000 2.575 89 F HA 0.603 5.131 4.527 0.000 0.000 0.330 89 F C 0.266 176.094 175.800 0.047 0.000 1.056 89 F CA -1.587 56.440 58.000 0.046 0.000 0.964 89 F CB 0.681 39.749 39.000 0.114 0.000 1.258 89 F HN 0.187 nan 8.300 nan 0.000 0.484 90 E N 0.972 121.282 120.200 0.184 0.000 2.392 90 E HA 0.059 4.409 4.350 0.000 0.000 0.259 90 E C -0.802 175.916 176.600 0.197 0.000 1.108 90 E CA -0.467 56.005 56.400 0.120 0.000 0.916 90 E CB 0.430 30.005 29.700 -0.208 0.000 0.989 90 E HN 0.509 nan 8.360 nan 0.000 0.432 91 D N 1.836 122.389 120.400 0.254 0.000 2.382 91 D HA 0.075 4.715 4.640 0.000 0.000 0.240 91 D C -0.454 175.606 176.300 -0.399 0.000 1.146 91 D CA 0.595 54.465 54.000 -0.218 0.000 0.897 91 D CB 0.692 41.156 40.800 -0.561 0.000 1.197 91 D HN 0.309 nan 8.370 nan 0.000 0.432 92 E N 0.736 120.629 120.200 -0.512 0.000 2.283 92 E HA 0.307 4.657 4.350 0.000 0.000 0.258 92 E C -0.960 175.480 176.600 -0.268 0.000 0.893 92 E CA -0.553 55.656 56.400 -0.318 0.000 0.798 92 E CB 1.087 30.762 29.700 -0.041 0.000 1.242 92 E HN 0.157 nan 8.360 nan 0.000 0.414 93 F N 1.157 121.174 119.950 0.111 0.000 2.556 93 F HA 0.584 5.112 4.527 0.000 0.000 0.327 93 F C 0.173 176.011 175.800 0.063 0.000 1.059 93 F CA -1.047 57.008 58.000 0.091 0.000 0.953 93 F CB 1.520 40.573 39.000 0.089 0.000 1.227 93 F HN 0.233 nan 8.300 nan 0.000 0.478 94 D N 0.145 120.694 120.400 0.249 0.000 2.836 94 D HA 0.170 4.811 4.640 0.000 0.000 0.215 94 D C -0.338 176.010 176.300 0.082 0.000 1.255 94 D CA -0.306 53.769 54.000 0.124 0.000 0.822 94 D CB 1.398 42.240 40.800 0.070 0.000 1.656 94 D HN 0.621 nan 8.370 nan 0.000 0.511 95 N N 0.958 119.692 118.700 0.057 0.000 2.381 95 N HA -0.073 4.667 4.740 0.000 0.000 0.182 95 N C 1.289 176.803 175.510 0.007 0.000 1.025 95 N CA 0.738 53.807 53.050 0.033 0.000 0.888 95 N CB 0.335 38.839 38.487 0.029 0.000 0.965 95 N HN 0.185 nan 8.380 nan 0.000 0.438 96 R N 0.221 120.714 120.500 -0.010 0.000 2.299 96 R HA 0.162 4.502 4.340 0.000 0.000 0.197 96 R C -0.161 176.094 176.300 -0.076 0.000 0.971 96 R CA 0.410 56.486 56.100 -0.041 0.000 1.030 96 R CB 0.201 30.468 30.300 -0.054 0.000 0.932 96 R HN 0.156 nan 8.270 nan 0.000 0.477 97 L N 1.994 123.178 121.223 -0.065 0.000 2.295 97 L HA 0.363 4.703 4.340 0.000 0.000 0.281 97 L C -0.561 176.259 176.870 -0.083 0.000 1.018 97 L CA -0.883 53.898 54.840 -0.098 0.000 0.841 97 L CB 1.552 43.556 42.059 -0.093 0.000 1.218 97 L HN -0.146 nan 8.230 nan 0.000 0.424 98 V N -0.881 118.972 119.914 -0.102 0.000 2.914 98 V HA 0.435 4.555 4.120 0.000 0.000 0.314 98 V C -0.226 175.793 176.094 -0.125 0.000 1.084 98 V CA -0.939 61.316 62.300 -0.074 0.000 0.963 98 V CB 1.690 33.519 31.823 0.010 0.000 1.025 98 V HN 0.609 nan 8.190 nan 0.000 0.432 99 H N 1.785 120.883 119.070 0.046 0.000 3.268 99 H HA 0.385 4.941 4.556 0.000 0.000 0.213 99 H C 0.168 175.531 175.328 0.057 0.000 1.858 99 H CA 0.465 56.547 56.048 0.056 0.000 1.386 99 H CB -0.268 29.546 29.762 0.086 0.000 1.734 99 H HN 0.771 nan 8.280 nan 0.000 0.612 100 Q N 1.284 121.139 119.800 0.092 0.000 2.322 100 Q HA 0.453 4.794 4.340 0.000 0.000 0.265 100 Q C 0.322 176.362 176.000 0.066 0.000 0.985 100 Q CA -0.215 55.636 55.803 0.081 0.000 0.849 100 Q CB 1.161 29.930 28.738 0.050 0.000 1.274 100 Q HN 0.755 nan 8.270 nan 0.000 0.449 101 G N 2.876 111.726 108.800 0.083 0.000 2.782 101 G HA2 -0.271 3.689 3.960 0.000 0.000 0.228 101 G HA3 -0.271 3.689 3.960 0.000 0.000 0.228 101 G C -0.636 174.311 174.900 0.079 0.000 1.372 101 G CA -0.344 44.799 45.100 0.072 0.000 0.862 101 G HN 0.846 nan 8.290 nan 0.000 0.547 102 I N 0.987 121.599 120.570 0.070 0.000 2.634 102 I HA 0.451 4.621 4.170 0.000 0.000 0.284 102 I C 1.541 177.674 176.117 0.026 0.000 1.124 102 I CA 1.556 62.901 61.300 0.076 0.000 1.417 102 I CB 0.654 38.703 38.000 0.082 0.000 1.396 102 I HN 2.548 nan 8.210 nan 0.000 0.571 103 G N 4.877 113.679 108.800 0.004 0.000 2.132 103 G HA2 -0.195 3.765 3.960 0.000 0.000 0.234 103 G HA3 -0.195 3.765 3.960 0.000 0.000 0.234 103 G C -0.052 174.793 174.900 -0.092 0.000 0.989 103 G CA 0.012 45.083 45.100 -0.049 0.000 0.676 103 G HN 0.601 nan 8.290 nan 0.000 0.522 104 V N 1.099 120.963 119.914 -0.085 0.000 2.521 104 V HA 0.476 4.597 4.120 0.000 0.000 0.286 104 V C 0.722 176.662 176.094 -0.258 0.000 1.034 104 V CA -0.150 62.066 62.300 -0.141 0.000 1.045 104 V CB 1.484 33.249 31.823 -0.096 0.000 0.974 104 V HN 0.483 nan 8.190 nan 0.000 0.480 105 L N 5.710 126.712 121.223 -0.368 0.000 2.272 105 L HA 0.704 5.044 4.340 0.000 0.000 0.289 105 L C -0.026 176.477 176.870 -0.611 0.000 1.032 105 L CA 0.992 55.499 54.840 -0.556 0.000 0.810 105 L CB 1.378 42.963 42.059 -0.789 0.000 1.205 105 L HN 0.715 nan 8.230 nan 0.000 0.422 106 S N 4.800 120.153 115.700 -0.578 0.000 2.618 106 S HA 0.710 5.180 4.470 0.000 0.000 0.277 106 S C -0.866 173.765 174.600 0.051 0.000 1.138 106 S CA -0.848 57.155 58.200 -0.327 0.000 0.844 106 S CB 1.202 64.012 63.200 -0.650 0.000 1.127 106 S HN 0.565 nan 8.310 nan 0.000 0.474 107 M N 2.996 122.866 119.600 0.449 0.000 2.146 107 M HA 0.437 4.917 4.480 0.000 0.000 0.357 107 M C 0.415 177.160 176.300 0.741 0.000 1.261 107 M CA -0.454 55.169 55.300 0.538 0.000 1.106 107 M CB 0.427 33.230 32.600 0.338 0.000 1.612 107 M HN 0.788 nan 8.290 nan 0.000 0.470 108 A N 4.738 127.941 122.820 0.639 0.000 2.351 108 A HA 0.584 4.904 4.320 0.000 0.000 0.257 108 A C 0.198 177.995 177.584 0.356 0.000 1.087 108 A CA -0.227 52.106 52.037 0.493 0.000 0.798 108 A CB 0.132 19.319 19.000 0.311 0.000 1.033 108 A HN 0.987 nan 8.150 nan 0.000 0.488 109 N N -0.692 118.189 118.700 0.302 0.000 3.449 109 N HA 0.450 5.190 4.740 0.000 0.000 0.312 109 N C -1.688 173.882 175.510 0.101 0.000 1.582 109 N CA -0.673 52.460 53.050 0.138 0.000 0.850 109 N CB 0.824 39.342 38.487 0.052 0.000 1.822 109 N HN 0.184 nan 8.380 nan 0.000 0.577 110 D N -1.330 119.094 120.400 0.040 0.000 2.895 110 D HA 0.486 5.126 4.640 0.000 0.000 0.350 110 D C 0.036 176.336 176.300 -0.000 0.000 1.389 110 D CA 0.568 54.586 54.000 0.030 0.000 0.812 110 D CB 0.347 41.163 40.800 0.027 0.000 1.164 110 D HN 0.945 nan 8.370 nan 0.000 0.455 111 G N 0.644 109.427 108.800 -0.028 0.000 2.434 111 G HA2 -0.160 3.800 3.960 0.000 0.000 0.671 111 G HA3 -0.160 3.800 3.960 0.000 0.000 0.671 111 G C -0.666 174.174 174.900 -0.099 0.000 1.280 111 G CA -1.182 43.884 45.100 -0.056 0.000 0.975 111 G HN 0.091 nan 8.290 nan 0.000 0.510 112 K N 1.000 121.318 120.400 -0.138 0.000 2.550 112 K HA 0.127 4.447 4.320 0.000 0.000 0.280 112 K C 0.435 176.886 176.600 -0.248 0.000 0.987 112 K CA 0.756 56.854 56.287 -0.316 0.000 1.048 112 K CB -0.115 32.184 32.500 -0.335 0.000 0.879 112 K HN 0.746 nan 8.250 nan 0.000 0.491 113 H N -0.103 118.945 119.070 -0.036 0.000 2.604 113 H HA -0.128 4.428 4.556 0.000 0.000 0.321 113 H C -0.221 175.046 175.328 -0.101 0.000 1.132 113 H CA 1.103 57.104 56.048 -0.078 0.000 1.129 113 H CB -1.962 27.773 29.762 -0.045 0.000 1.526 113 H HN 0.672 nan 8.280 nan 0.000 0.415 114 S N -1.000 114.663 115.700 -0.062 0.000 2.751 114 S HA 0.164 4.635 4.470 0.000 0.000 0.247 114 S C 0.194 174.700 174.600 -0.157 0.000 1.103 114 S CA -0.903 57.251 58.200 -0.077 0.000 1.090 114 S CB 0.657 63.837 63.200 -0.034 0.000 0.928 114 S HN 0.257 nan 8.310 nan 0.000 0.502 115 N N 1.718 120.196 118.700 -0.370 0.000 2.458 115 N HA 0.423 5.163 4.740 0.000 0.000 0.270 115 N C 0.146 175.313 175.510 -0.571 0.000 1.102 115 N CA -0.081 52.602 53.050 -0.612 0.000 0.967 115 N CB 1.625 39.334 38.487 -1.296 0.000 1.078 115 N HN 0.367 nan 8.380 nan 0.000 0.471 116 L N 0.766 121.878 121.223 -0.185 0.000 3.569 116 L HA 0.143 4.483 4.340 0.000 0.000 0.178 116 L C 1.565 178.516 176.870 0.135 0.000 1.286 116 L CA 0.128 54.970 54.840 0.005 0.000 0.952 116 L CB -0.370 41.707 42.059 0.031 0.000 1.540 116 L HN 0.568 nan 8.230 nan 0.000 0.661 117 S N -2.510 113.311 115.700 0.201 0.000 2.648 117 S HA 0.220 4.690 4.470 0.000 0.000 0.270 117 S C 0.295 175.272 174.600 0.627 0.000 1.080 117 S CA -0.496 57.936 58.200 0.386 0.000 1.159 117 S CB 0.304 63.654 63.200 0.249 0.000 1.091 117 S HN 0.185 nan 8.310 nan 0.000 0.605 118 E N 1.410 121.861 120.200 0.418 0.000 2.338 118 E HA 0.514 4.864 4.350 0.000 0.000 0.272 118 E C -0.810 176.069 176.600 0.466 0.000 1.029 118 E CA -0.300 56.310 56.400 0.351 0.000 0.872 118 E CB 0.663 30.490 29.700 0.212 0.000 1.015 118 E HN 0.591 nan 8.360 nan 0.000 0.417 119 F N 0.781 120.947 119.950 0.360 0.000 2.664 119 F HA 0.702 5.229 4.527 0.000 0.000 0.317 119 F C -1.194 174.823 175.800 0.362 0.000 1.108 119 F CA -1.481 56.744 58.000 0.375 0.000 0.957 119 F CB 0.931 40.164 39.000 0.388 0.000 1.365 119 F HN 0.322 nan 8.300 nan 0.000 0.475 120 F N -0.332 119.780 119.950 0.270 0.000 2.613 120 F HA 0.878 5.406 4.527 0.000 0.000 0.314 120 F C -1.714 174.158 175.800 0.120 0.000 1.075 120 F CA -1.623 56.418 58.000 0.067 0.000 0.945 120 F CB 1.773 40.679 39.000 -0.157 0.000 1.310 120 F HN 0.448 nan 8.300 nan 0.000 0.467 121 I N 1.879 122.518 120.570 0.115 0.000 2.436 121 I HA 0.332 4.502 4.170 0.000 0.000 0.289 121 I C -0.085 175.916 176.117 -0.193 0.000 1.010 121 I CA -0.944 60.320 61.300 -0.060 0.000 1.098 121 I CB 2.424 40.437 38.000 0.021 0.000 1.266 121 I HN 0.858 nan 8.210 nan 0.000 0.434 122 T N 1.523 116.002 114.554 -0.124 0.000 2.919 122 T HA 0.235 4.585 4.350 0.000 0.000 0.302 122 T C 0.558 175.185 174.700 -0.122 0.000 1.031 122 T CA 0.003 62.044 62.100 -0.098 0.000 1.127 122 T CB 0.735 69.648 68.868 0.075 0.000 0.952 122 T HN 0.336 nan 8.240 nan 0.000 0.540 123 F N 1.045 121.045 119.950 0.083 0.000 2.446 123 F HA 0.467 4.994 4.527 0.000 0.000 0.292 123 F C 1.571 177.423 175.800 0.086 0.000 1.096 123 F CA 0.203 58.249 58.000 0.076 0.000 1.438 123 F CB -0.041 39.011 39.000 0.087 0.000 1.107 123 F HN 0.449 nan 8.300 nan 0.000 0.546 124 K N -0.887 119.685 120.400 0.286 0.000 2.533 124 K HA 0.320 4.640 4.320 0.000 0.000 0.284 124 K C -0.422 176.306 176.600 0.213 0.000 1.025 124 K CA -0.669 55.749 56.287 0.218 0.000 0.900 124 K CB 2.161 34.788 32.500 0.211 0.000 1.519 124 K HN -0.311 nan 8.250 nan 0.000 0.432 125 S N 0.637 116.442 115.700 0.175 0.000 2.558 125 S HA -0.020 4.451 4.470 0.000 0.000 0.291 125 S C 0.348 175.078 174.600 0.217 0.000 1.306 125 S CA -0.001 58.304 58.200 0.175 0.000 1.056 125 S CB -0.477 62.803 63.200 0.134 0.000 0.836 125 S HN 0.646 nan 8.310 nan 0.000 0.504 126 C N 1.178 120.599 119.300 0.202 0.000 3.173 126 C HA 0.428 4.888 4.460 0.000 0.000 0.209 126 C C 0.635 175.557 174.990 -0.112 0.000 1.229 126 C CA -0.908 58.176 59.018 0.110 0.000 1.109 126 C CB -1.187 26.688 27.740 0.223 0.000 1.833 126 C HN 0.934 nan 8.230 nan 0.000 0.626 127 E N 0.887 121.123 120.200 0.060 0.000 2.516 127 E HA -0.129 4.221 4.350 0.000 0.000 0.199 127 E C 1.802 178.415 176.600 0.023 0.000 1.069 127 E CA 0.717 57.163 56.400 0.078 0.000 0.876 127 E CB -0.037 29.733 29.700 0.118 0.000 0.843 127 E HN 0.943 nan 8.360 nan 0.000 0.530 128 H N -0.069 119.019 119.070 0.029 0.000 2.543 128 H HA -0.054 4.502 4.556 0.000 0.000 0.286 128 H C 1.637 176.963 175.328 -0.003 0.000 1.037 128 H CA 0.611 56.660 56.048 0.001 0.000 1.250 128 H CB -0.209 29.538 29.762 -0.025 0.000 1.373 128 H HN 0.228 nan 8.280 nan 0.000 0.580 129 L N 0.602 121.572 121.223 -0.421 0.000 2.509 129 L HA 0.046 4.386 4.340 0.000 0.000 0.222 129 L C 0.208 177.036 176.870 -0.070 0.000 1.123 129 L CA -0.250 54.414 54.840 -0.294 0.000 0.856 129 L CB -0.320 41.347 42.059 -0.654 0.000 0.985 129 L HN 0.020 nan 8.230 nan 0.000 0.456 130 N N 1.984 120.726 118.700 0.070 0.000 2.356 130 N HA -0.084 4.657 4.740 0.000 0.000 0.252 130 N C 0.505 175.939 175.510 -0.127 0.000 1.241 130 N CA 0.487 53.632 53.050 0.158 0.000 0.861 130 N CB -0.027 38.527 38.487 0.113 0.000 1.075 130 N HN 0.144 nan 8.380 nan 0.000 0.461 131 N N 0.252 118.693 118.700 -0.432 0.000 2.753 131 N HA -0.199 4.541 4.740 0.000 0.000 0.251 131 N C 0.100 174.953 175.510 -1.095 0.000 1.097 131 N CA 0.798 53.063 53.050 -1.308 0.000 0.786 131 N CB -0.336 37.739 38.487 -0.688 0.000 1.137 131 N HN 0.631 nan 8.380 nan 0.000 0.566 132 K N -0.366 119.771 120.400 -0.439 0.000 2.474 132 K HA 0.166 4.486 4.320 0.000 0.000 0.202 132 K C -0.016 176.509 176.600 -0.125 0.000 1.248 132 K CA 0.424 56.597 56.287 -0.189 0.000 0.946 132 K CB 0.843 33.270 32.500 -0.122 0.000 1.102 132 K HN 0.337 nan 8.250 nan 0.000 0.541 133 H N 0.815 120.129 119.070 0.406 0.000 2.667 133 H HA 0.201 4.758 4.556 0.000 0.000 0.353 133 H C -0.675 175.051 175.328 0.663 0.000 1.072 133 H CA -0.434 55.940 56.048 0.544 0.000 1.214 133 H CB 1.810 31.909 29.762 0.561 0.000 1.600 133 H HN -0.196 nan 8.280 nan 0.000 0.527 134 T N 4.797 119.701 114.554 0.584 0.000 2.761 134 T HA 0.123 4.473 4.350 0.000 0.000 0.287 134 T C 1.153 176.118 174.700 0.441 0.000 0.931 134 T CA -0.042 62.313 62.100 0.425 0.000 1.164 134 T CB -0.521 68.496 68.868 0.247 0.000 0.876 134 T HN 0.293 nan 8.240 nan 0.000 0.534 135 I N 4.985 125.748 120.570 0.323 0.000 2.396 135 I HA 0.188 4.358 4.170 0.000 0.000 0.289 135 I C 0.795 177.073 176.117 0.268 0.000 1.056 135 I CA -0.092 61.298 61.300 0.150 0.000 1.365 135 I CB 0.436 38.389 38.000 -0.079 0.000 1.407 135 I HN 0.757 nan 8.210 nan 0.000 0.509 136 F N 3.608 123.557 119.950 -0.002 0.000 2.856 136 F HA 0.714 5.241 4.527 0.000 0.000 0.338 136 F C 0.447 176.161 175.800 -0.143 0.000 1.100 136 F CA -0.352 57.644 58.000 -0.007 0.000 1.150 136 F CB 0.108 39.089 39.000 -0.032 0.000 1.101 136 F HN 0.363 nan 8.300 nan 0.000 0.548 137 G N 1.294 109.759 108.800 -0.559 0.000 2.489 137 G HA2 0.630 4.590 3.960 0.000 0.000 0.305 137 G HA3 0.630 4.590 3.960 0.000 0.000 0.305 137 G C -1.956 172.653 174.900 -0.486 0.000 1.311 137 G CA -1.107 43.540 45.100 -0.754 0.000 0.813 137 G HN 0.451 nan 8.290 nan 0.000 0.480 138 R N -1.412 118.816 120.500 -0.453 0.000 2.643 138 R HA 0.655 4.995 4.340 0.000 0.000 0.269 138 R C -1.501 174.668 176.300 -0.218 0.000 1.037 138 R CA -0.893 55.062 56.100 -0.243 0.000 0.894 138 R CB 1.729 31.980 30.300 -0.081 0.000 1.238 138 R HN 0.413 nan 8.270 nan 0.000 0.459 139 V N 3.193 123.011 119.914 -0.160 0.000 2.439 139 V HA 0.042 4.162 4.120 0.000 0.000 0.271 139 V C 1.284 177.328 176.094 -0.084 0.000 1.040 139 V CA -0.057 62.170 62.300 -0.122 0.000 1.002 139 V CB 1.077 32.833 31.823 -0.113 0.000 1.000 139 V HN 0.740 nan 8.190 nan 0.000 0.477 140 V N 1.915 121.789 119.914 -0.066 0.000 3.621 140 V HA 0.630 4.750 4.120 0.000 0.000 0.285 140 V C 0.780 176.843 176.094 -0.051 0.000 1.346 140 V CA 0.653 62.928 62.300 -0.041 0.000 1.104 140 V CB 0.041 31.860 31.823 -0.006 0.000 0.913 140 V HN 0.856 nan 8.190 nan 0.000 0.432 141 G N -1.455 107.307 108.800 -0.062 0.000 2.761 141 G HA2 0.590 4.550 3.960 0.000 0.000 0.296 141 G HA3 0.590 4.550 3.960 0.000 0.000 0.296 141 G C 0.156 175.004 174.900 -0.086 0.000 1.416 141 G CA 0.102 45.160 45.100 -0.070 0.000 1.105 141 G HN 1.216 nan 8.290 nan 0.000 0.565 142 G N 0.391 109.131 108.800 -0.101 0.000 2.145 142 G HA2 -0.161 3.799 3.960 0.000 0.000 0.145 142 G HA3 -0.161 3.799 3.960 0.000 0.000 0.145 142 G C 1.106 175.895 174.900 -0.184 0.000 1.017 142 G CA 0.211 45.223 45.100 -0.146 0.000 0.682 142 G HN 0.881 nan 8.290 nan 0.000 0.504 143 L N -0.323 120.822 121.223 -0.130 0.000 2.191 143 L HA -0.000 4.340 4.340 0.000 0.000 0.212 143 L C 2.336 179.129 176.870 -0.128 0.000 1.103 143 L CA 1.949 56.721 54.840 -0.113 0.000 0.769 143 L CB -0.195 41.824 42.059 -0.065 0.000 0.908 143 L HN 0.224 nan 8.230 nan 0.000 0.438 144 D N -1.063 119.257 120.400 -0.133 0.000 2.289 144 D HA -0.107 4.533 4.640 0.000 0.000 0.207 144 D C 2.226 178.412 176.300 -0.191 0.000 0.966 144 D CA 0.431 54.354 54.000 -0.129 0.000 0.868 144 D CB 0.259 41.004 40.800 -0.091 0.000 0.943 144 D HN -0.016 nan 8.370 nan 0.000 0.514 145 V N 0.644 120.388 119.914 -0.283 0.000 2.358 145 V HA -0.190 3.930 4.120 0.000 0.000 0.246 145 V C 2.174 177.812 176.094 -0.762 0.000 1.047 145 V CA 1.035 63.047 62.300 -0.480 0.000 1.035 145 V CB -0.253 31.244 31.823 -0.544 0.000 0.658 145 V HN 0.223 nan 8.190 nan 0.000 0.452 146 L N -0.023 120.837 121.223 -0.604 0.000 2.046 146 L HA -0.135 4.205 4.340 0.000 0.000 0.208 146 L C 2.582 179.398 176.870 -0.090 0.000 1.077 146 L CA 1.900 56.539 54.840 -0.335 0.000 0.747 146 L CB -0.781 41.216 42.059 -0.103 0.000 0.896 146 L HN 0.221 nan 8.230 nan 0.000 0.432 147 R N -1.411 119.008 120.500 -0.136 0.000 2.152 147 R HA -0.158 4.182 4.340 0.000 0.000 0.232 147 R C 2.097 178.312 176.300 -0.141 0.000 1.117 147 R CA 0.910 56.925 56.100 -0.142 0.000 0.981 147 R CB -0.170 30.071 30.300 -0.099 0.000 0.870 147 R HN 0.440 nan 8.270 nan 0.000 0.451 148 Q N -0.780 118.955 119.800 -0.108 0.000 2.137 148 Q HA -0.118 4.222 4.340 0.000 0.000 0.198 148 Q C 1.764 177.837 176.000 0.123 0.000 0.960 148 Q CA 0.990 56.785 55.803 -0.013 0.000 0.847 148 Q CB -0.079 28.663 28.738 0.005 0.000 0.915 148 Q HN 0.392 nan 8.270 nan 0.000 0.448 149 W N 1.544 122.797 121.300 -0.078 0.000 2.374 149 W HA -0.104 4.556 4.660 0.000 0.000 0.288 149 W C 1.976 178.405 176.519 -0.150 0.000 1.218 149 W CA 0.721 58.041 57.345 -0.041 0.000 1.245 149 W CB -0.770 28.729 29.460 0.065 0.000 1.126 149 W HN 0.356 nan 8.180 nan 0.000 0.545 150 E N 0.411 120.437 120.200 -0.290 0.000 2.265 150 E HA -0.191 4.159 4.350 0.000 0.000 0.196 150 E C 1.544 177.969 176.600 -0.291 0.000 0.996 150 E CA 1.167 57.083 56.400 -0.805 0.000 0.832 150 E CB -0.016 28.960 29.700 -1.207 0.000 0.756 150 E HN 0.171 nan 8.360 nan 0.000 0.491 151 K N -0.187 120.132 120.400 -0.135 0.000 2.393 151 K HA 0.163 4.483 4.320 0.000 0.000 0.193 151 K C 0.115 176.707 176.600 -0.013 0.000 1.026 151 K CA -0.279 55.970 56.287 -0.063 0.000 1.064 151 K CB 0.338 32.812 32.500 -0.044 0.000 0.833 151 K HN 0.094 nan 8.250 nan 0.000 0.521 152 L N 2.360 123.591 121.223 0.013 0.000 2.540 152 L HA -0.030 4.310 4.340 0.000 0.000 0.276 152 L C 0.609 177.490 176.870 0.019 0.000 1.212 152 L CA 0.149 55.004 54.840 0.026 0.000 0.893 152 L CB 0.248 42.324 42.059 0.029 0.000 1.138 152 L HN 0.213 nan 8.230 nan 0.000 0.491 153 E N 2.230 122.440 120.200 0.016 0.000 2.360 153 E HA 0.168 4.518 4.350 0.000 0.000 0.269 153 E C -0.537 176.075 176.600 0.019 0.000 1.022 153 E CA -0.317 56.093 56.400 0.016 0.000 0.887 153 E CB 0.821 30.529 29.700 0.013 0.000 0.990 153 E HN 0.627 nan 8.360 nan 0.000 0.426 154 T N 1.016 115.584 114.554 0.023 0.000 2.906 154 T HA 0.313 4.663 4.350 0.000 0.000 0.295 154 T C -0.207 174.507 174.700 0.025 0.000 1.075 154 T CA -1.028 61.088 62.100 0.027 0.000 1.005 154 T CB 1.445 70.335 68.868 0.037 0.000 1.136 154 T HN 0.491 nan 8.240 nan 0.000 0.498 155 D N 0.985 121.400 120.400 0.025 0.000 2.289 155 D HA 0.311 4.951 4.640 0.000 0.000 0.266 155 D C 1.705 178.019 176.300 0.024 0.000 1.243 155 D CA 0.134 54.148 54.000 0.022 0.000 1.019 155 D CB -0.263 40.550 40.800 0.022 0.000 1.126 155 D HN 0.762 nan 8.370 nan 0.000 0.541 156 K N -0.720 119.693 120.400 0.022 0.000 2.288 156 K HA -0.030 4.290 4.320 0.000 0.000 0.201 156 K C 1.921 178.537 176.600 0.026 0.000 1.048 156 K CA 1.117 57.417 56.287 0.021 0.000 0.956 156 K CB -0.753 31.757 32.500 0.017 0.000 0.746 156 K HN 0.448 nan 8.250 nan 0.000 0.461 157 K N 0.066 120.484 120.400 0.030 0.000 2.387 157 K HA 0.056 4.376 4.320 0.000 0.000 0.198 157 K C -0.626 176.000 176.600 0.044 0.000 1.022 157 K CA 0.301 56.610 56.287 0.037 0.000 1.128 157 K CB 0.581 33.104 32.500 0.039 0.000 0.853 157 K HN 0.342 nan 8.250 nan 0.000 0.523 158 D N 0.902 121.327 120.400 0.041 0.000 3.077 158 D HA -0.176 4.464 4.640 0.000 0.000 0.212 158 D C -0.104 176.217 176.300 0.035 0.000 1.125 158 D CA 1.024 55.050 54.000 0.043 0.000 0.970 158 D CB -0.701 40.130 40.800 0.052 0.000 1.110 158 D HN 0.263 nan 8.370 nan 0.000 0.419 159 K N 1.309 121.733 120.400 0.040 0.000 2.339 159 K HA 0.269 4.589 4.320 0.000 0.000 0.286 159 K C -2.566 174.052 176.600 0.029 0.000 1.050 159 K CA -1.279 55.033 56.287 0.041 0.000 0.956 159 K CB 0.920 33.455 32.500 0.059 0.000 0.990 159 K HN -0.207 nan 8.250 nan 0.000 0.475 160 P HA -0.090 nan 4.420 nan 0.000 0.265 160 P C 0.516 177.823 177.300 0.011 0.000 1.187 160 P CA 0.237 63.343 63.100 0.010 0.000 0.766 160 P CB 0.504 32.195 31.700 -0.015 0.000 0.820 161 L N 1.008 122.237 121.223 0.011 0.000 2.093 161 L HA -0.115 4.225 4.340 0.000 0.000 0.208 161 L C 1.214 178.088 176.870 0.008 0.000 1.085 161 L CA 1.591 56.437 54.840 0.011 0.000 0.755 161 L CB -0.326 41.740 42.059 0.011 0.000 0.904 161 L HN 0.174 nan 8.230 nan 0.000 0.435 162 K N -0.090 120.312 120.400 0.002 0.000 2.499 162 K HA 0.329 4.649 4.320 0.000 0.000 0.215 162 K C -2.454 174.132 176.600 -0.023 0.000 1.041 162 K CA -1.689 54.597 56.287 -0.002 0.000 1.031 162 K CB 1.052 33.555 32.500 0.005 0.000 1.479 162 K HN -0.090 nan 8.250 nan 0.000 0.518 163 P HA 0.217 nan 4.420 nan 0.000 0.271 163 P C -2.625 174.640 177.300 -0.060 0.000 1.220 163 P CA -1.559 61.518 63.100 -0.039 0.000 0.768 163 P CB 0.029 31.734 31.700 0.009 0.000 0.848 164 P HA 0.093 nan 4.420 nan 0.000 0.264 164 P C -0.352 176.985 177.300 0.062 0.000 1.193 164 P CA 0.281 63.283 63.100 -0.164 0.000 0.763 164 P CB 0.398 31.674 31.700 -0.706 0.000 0.810 165 K N 2.798 123.258 120.400 0.100 0.000 2.292 165 K HA 0.360 4.680 4.320 0.000 0.000 0.257 165 K C -0.936 175.774 176.600 0.182 0.000 0.940 165 K CA -0.883 55.480 56.287 0.127 0.000 0.811 165 K CB 1.114 33.658 32.500 0.073 0.000 1.120 165 K HN 0.085 nan 8.250 nan 0.000 0.428 166 V N 4.814 124.851 119.914 0.206 0.000 2.450 166 V HA -0.020 4.100 4.120 0.000 0.000 0.281 166 V C 1.034 177.224 176.094 0.160 0.000 1.019 166 V CA 0.458 62.898 62.300 0.234 0.000 1.062 166 V CB 0.817 32.792 31.823 0.253 0.000 0.979 166 V HN 0.954 nan 8.190 nan 0.000 0.477 167 E N 3.276 123.568 120.200 0.154 0.000 2.086 167 E HA 0.013 4.363 4.350 0.000 0.000 0.190 167 E C 0.547 177.209 176.600 0.103 0.000 0.975 167 E CA 0.919 57.386 56.400 0.111 0.000 0.813 167 E CB 0.391 30.153 29.700 0.104 0.000 0.768 167 E HN 0.954 nan 8.360 nan 0.000 0.457 168 E N -0.617 119.657 120.200 0.123 0.000 2.409 168 E HA 0.357 4.707 4.350 0.000 0.000 0.280 168 E C -1.291 175.383 176.600 0.123 0.000 1.079 168 E CA -0.592 55.872 56.400 0.106 0.000 0.840 168 E CB 0.855 30.598 29.700 0.071 0.000 1.309 168 E HN -0.098 nan 8.360 nan 0.000 0.447 169 I N 1.895 122.527 120.570 0.103 0.000 2.418 169 I HA 0.385 4.555 4.170 0.000 0.000 0.287 169 I C -0.558 175.577 176.117 0.030 0.000 1.008 169 I CA -0.970 60.387 61.300 0.096 0.000 1.104 169 I CB 1.420 39.486 38.000 0.110 0.000 1.264 169 I HN 0.433 nan 8.210 nan 0.000 0.438 170 I N 6.753 127.317 120.570 -0.010 0.000 2.304 170 I HA 0.267 4.437 4.170 0.000 0.000 0.291 170 I C -0.206 175.762 176.117 -0.248 0.000 1.018 170 I CA -0.761 60.422 61.300 -0.196 0.000 1.260 170 I CB 1.447 39.246 38.000 -0.335 0.000 1.390 170 I HN 0.198 nan 8.210 nan 0.000 0.475 171 V N 7.045 126.824 119.914 -0.224 0.000 2.383 171 V HA 0.168 4.289 4.120 0.000 0.000 0.275 171 V C 0.315 176.280 176.094 -0.215 0.000 1.036 171 V CA 0.020 62.260 62.300 -0.100 0.000 0.889 171 V CB 0.962 32.789 31.823 0.007 0.000 0.985 171 V HN 0.600 nan 8.190 nan 0.000 0.459 172 F N 2.431 122.435 119.950 0.090 0.000 2.714 172 F HA 0.349 4.876 4.527 0.000 0.000 0.294 172 F C 1.097 176.951 175.800 0.091 0.000 1.120 172 F CA 0.200 58.248 58.000 0.079 0.000 1.398 172 F CB 0.485 39.529 39.000 0.074 0.000 1.120 172 F HN 0.324 nan 8.300 nan 0.000 0.589 173 K N 0.836 121.398 120.400 0.271 0.000 2.606 173 K HA 0.177 4.497 4.320 0.000 0.000 0.259 173 K C -1.879 174.789 176.600 0.113 0.000 1.001 173 K CA -0.485 55.917 56.287 0.191 0.000 0.881 173 K CB 0.959 33.622 32.500 0.271 0.000 1.288 173 K HN -0.098 nan 8.250 nan 0.000 0.452 174 N N 5.297 124.039 118.700 0.069 0.000 2.479 174 N HA 0.321 5.061 4.740 0.000 0.000 0.261 174 N C -1.862 173.627 175.510 -0.036 0.000 0.979 174 N CA -1.963 51.118 53.050 0.052 0.000 0.930 174 N CB 1.504 40.053 38.487 0.104 0.000 1.172 174 N HN 0.374 nan 8.380 nan 0.000 0.499 175 P HA 0.125 nan 4.420 nan 0.000 0.245 175 P C -0.458 176.560 177.300 -0.471 0.000 1.212 175 P CA 0.373 63.251 63.100 -0.370 0.000 0.774 175 P CB -0.037 31.358 31.700 -0.508 0.000 0.999 176 F N 0.000 119.960 119.950 0.017 0.000 2.286 176 F HA 0.000 4.527 4.527 0.000 0.000 0.279 176 F CA 0.000 58.009 58.000 0.015 0.000 1.383 176 F CB 0.000 39.009 39.000 0.015 0.000 1.145 176 F HN 0.000 nan 8.300 nan 0.000 0.574