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 1wsf_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLKQVEIFTD GSCLGNPGPG GYGAILRYRG REKTFSAGYT RTTNNRMELM DATA SEQUENCE AAIVALEALK EHCEVILSTD SQYVRQGITQ WIHNWKARGW KTADKKPVKN DATA SEQUENCE VDLWQRLDAA LGQHQIKWEW VKGHAGHPEN ERCAELARAA AMNPTLEDTG DATA SEQUENCE YQVEV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.323 176.300 0.038 0.000 1.140 1 M CA 0.000 55.317 55.300 0.028 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 L N 3.198 124.442 121.223 0.035 0.000 2.467 2 L HA 0.242 4.582 4.340 -0.000 0.000 0.270 2 L C 0.509 177.408 176.870 0.049 0.000 1.205 2 L CA 0.626 55.492 54.840 0.043 0.000 0.828 2 L CB -0.317 41.769 42.059 0.044 0.000 1.101 2 L HN 0.185 nan 8.230 nan 0.000 0.479 3 K N 2.091 122.511 120.400 0.034 0.000 2.447 3 K HA 0.033 4.353 4.320 -0.000 0.000 0.281 3 K C -0.243 176.398 176.600 0.069 0.000 1.031 3 K CA -0.014 56.301 56.287 0.047 0.000 1.019 3 K CB 0.231 32.632 32.500 -0.165 0.000 0.918 3 K HN 0.436 nan 8.250 nan 0.000 0.476 4 Q N 2.628 122.527 119.800 0.165 0.000 2.296 4 Q HA 0.238 4.577 4.340 -0.000 0.000 0.257 4 Q C -0.754 175.337 176.000 0.152 0.000 0.942 4 Q CA -0.289 55.574 55.803 0.100 0.000 0.939 4 Q CB 1.568 30.351 28.738 0.074 0.000 1.198 4 Q HN 0.284 nan 8.270 nan 0.000 0.429 5 V N 2.897 122.833 119.914 0.035 0.000 2.735 5 V HA 0.323 4.443 4.120 -0.000 0.000 0.310 5 V C -0.410 175.639 176.094 -0.075 0.000 1.061 5 V CA -0.826 61.492 62.300 0.031 0.000 0.913 5 V CB 2.364 34.158 31.823 -0.048 0.000 1.005 5 V HN 0.679 nan 8.190 nan 0.000 0.428 6 E N 4.230 124.396 120.200 -0.056 0.000 2.151 6 E HA 0.608 4.958 4.350 -0.000 0.000 0.275 6 E C -1.220 175.200 176.600 -0.299 0.000 0.936 6 E CA -0.457 55.810 56.400 -0.221 0.000 0.777 6 E CB 2.562 32.211 29.700 -0.085 0.000 1.108 6 E HN 0.474 nan 8.360 nan 0.000 0.401 7 I N 3.804 124.053 120.570 -0.534 0.000 2.447 7 I HA 0.332 4.502 4.170 -0.000 0.000 0.287 7 I C -1.036 174.733 176.117 -0.580 0.000 1.023 7 I CA -0.676 60.397 61.300 -0.379 0.000 1.083 7 I CB 0.894 38.736 38.000 -0.264 0.000 1.245 7 I HN 0.395 nan 8.210 nan 0.000 0.434 8 F N 3.719 123.679 119.950 0.016 0.000 2.469 8 F HA 0.658 5.185 4.527 -0.000 0.000 0.332 8 F C 0.493 176.335 175.800 0.069 0.000 1.103 8 F CA -0.597 57.426 58.000 0.037 0.000 0.979 8 F CB 2.241 41.271 39.000 0.050 0.000 1.137 8 F HN 0.336 nan 8.300 nan 0.000 0.463 9 T N -0.843 113.851 114.554 0.234 0.000 2.894 9 T HA 0.673 5.023 4.350 -0.000 0.000 0.309 9 T C -1.828 172.999 174.700 0.212 0.000 1.208 9 T CA -0.698 61.522 62.100 0.200 0.000 1.016 9 T CB 2.406 71.357 68.868 0.138 0.000 1.192 9 T HN 0.625 nan 8.240 nan 0.000 0.491 10 D N -0.690 119.832 120.400 0.203 0.000 2.717 10 D HA 0.627 5.267 4.640 -0.000 0.000 0.223 10 D C -0.352 176.066 176.300 0.196 0.000 1.240 10 D CA -0.265 53.856 54.000 0.202 0.000 0.801 10 D CB 1.861 42.757 40.800 0.159 0.000 1.556 10 D HN 0.982 nan 8.370 nan 0.000 0.462 11 G N 0.304 109.217 108.800 0.188 0.000 2.473 11 G HA2 0.604 4.564 3.960 -0.000 0.000 0.321 11 G HA3 0.604 4.564 3.960 -0.000 0.000 0.321 11 G C -1.302 173.682 174.900 0.141 0.000 1.200 11 G CA -0.616 44.585 45.100 0.169 0.000 0.963 11 G HN 0.381 nan 8.290 nan 0.000 0.483 12 S N -1.422 114.346 115.700 0.112 0.000 2.533 12 S HA 0.575 5.045 4.470 -0.000 0.000 0.271 12 S C -1.555 173.079 174.600 0.057 0.000 1.143 12 S CA -0.565 57.687 58.200 0.085 0.000 0.891 12 S CB 1.329 64.572 63.200 0.073 0.000 1.105 12 S HN 1.185 nan 8.310 nan 0.000 0.468 13 C N 5.744 125.068 119.300 0.040 0.000 2.701 13 C HA 0.507 4.967 4.460 -0.000 0.000 0.336 13 C C 0.954 175.952 174.990 0.013 0.000 1.123 13 C CA -0.603 58.423 59.018 0.014 0.000 1.326 13 C CB 0.347 28.078 27.740 -0.014 0.000 1.833 13 C HN 1.024 nan 8.230 nan 0.000 0.473 14 L N 3.977 125.205 121.223 0.007 0.000 2.478 14 L HA 0.287 4.627 4.340 -0.000 0.000 0.223 14 L C 1.482 178.354 176.870 0.003 0.000 1.140 14 L CA 1.300 56.145 54.840 0.008 0.000 0.842 14 L CB -0.435 41.628 42.059 0.007 0.000 0.953 14 L HN 0.907 nan 8.230 nan 0.000 0.452 15 G N -0.868 107.928 108.800 -0.008 0.000 3.187 15 G HA2 0.307 4.267 3.960 -0.000 0.000 0.175 15 G HA3 0.307 4.267 3.960 -0.000 0.000 0.175 15 G C -1.255 173.634 174.900 -0.019 0.000 1.112 15 G CA -0.226 44.869 45.100 -0.009 0.000 0.821 15 G HN 0.077 nan 8.290 nan 0.000 0.636 16 N N 0.683 119.370 118.700 -0.022 0.000 4.007 16 N HA 0.195 4.935 4.740 -0.000 0.000 0.141 16 N C -2.762 172.752 175.510 0.006 0.000 1.418 16 N CA -0.560 52.475 53.050 -0.024 0.000 1.130 16 N CB 0.650 39.133 38.487 -0.007 0.000 1.740 16 N HN 0.492 nan 8.380 nan 0.000 0.731 17 P HA 0.772 nan 4.420 nan 0.000 0.277 17 P C 0.156 177.412 177.300 -0.072 0.000 1.271 17 P CA -0.139 62.896 63.100 -0.108 0.000 0.795 17 P CB 1.338 32.943 31.700 -0.159 0.000 1.101 18 G N -0.963 107.775 108.800 -0.103 0.000 2.342 18 G HA2 0.423 4.383 3.960 -0.000 0.000 0.297 18 G HA3 0.423 4.383 3.960 -0.000 0.000 0.297 18 G C -3.447 171.426 174.900 -0.046 0.000 1.313 18 G CA -0.886 44.184 45.100 -0.050 0.000 0.830 18 G HN 0.267 nan 8.290 nan 0.000 0.506 19 P HA 0.485 nan 4.420 nan 0.000 0.271 19 P C 0.328 177.636 177.300 0.013 0.000 1.218 19 P CA 0.528 63.632 63.100 0.006 0.000 0.780 19 P CB 1.452 33.155 31.700 0.005 0.000 0.901 20 G N 0.268 109.098 108.800 0.049 0.000 2.649 20 G HA2 0.709 4.669 3.960 -0.000 0.000 0.290 20 G HA3 0.709 4.669 3.960 -0.000 0.000 0.290 20 G C -1.369 173.600 174.900 0.116 0.000 1.426 20 G CA -0.604 44.532 45.100 0.061 0.000 0.794 20 G HN 0.670 nan 8.290 nan 0.000 0.483 21 G N -1.678 107.185 108.800 0.106 0.000 2.660 21 G HA2 0.743 4.703 3.960 -0.000 0.000 0.290 21 G HA3 0.743 4.703 3.960 -0.000 0.000 0.290 21 G C -1.700 173.285 174.900 0.142 0.000 1.432 21 G CA -0.424 44.731 45.100 0.092 0.000 0.807 21 G HN 1.511 nan 8.290 nan 0.000 0.485 22 Y N -1.318 119.066 120.300 0.139 0.000 2.536 22 Y HA 0.856 5.406 4.550 -0.000 0.000 0.347 22 Y C 0.003 175.971 175.900 0.114 0.000 1.000 22 Y CA -1.893 56.275 58.100 0.114 0.000 1.051 22 Y CB 2.010 40.537 38.460 0.112 0.000 1.259 22 Y HN 0.891 nan 8.280 nan 0.000 0.468 23 G N 0.795 109.807 108.800 0.353 0.000 2.707 23 G HA2 0.766 4.726 3.960 -0.000 0.000 0.299 23 G HA3 0.766 4.726 3.960 -0.000 0.000 0.299 23 G C -1.871 173.213 174.900 0.307 0.000 1.442 23 G CA -0.552 44.709 45.100 0.268 0.000 1.009 23 G HN 1.156 nan 8.290 nan 0.000 0.515 24 A N 1.788 124.820 122.820 0.354 0.000 2.539 24 A HA 0.912 5.232 4.320 -0.000 0.000 0.296 24 A C -1.160 176.645 177.584 0.369 0.000 1.073 24 A CA -0.659 51.578 52.037 0.332 0.000 0.700 24 A CB 1.425 20.593 19.000 0.281 0.000 1.296 24 A HN 0.773 nan 8.150 nan 0.000 0.405 25 I N 0.877 121.653 120.570 0.342 0.000 2.656 25 I HA 0.374 4.544 4.170 -0.000 0.000 0.292 25 I C -1.573 174.742 176.117 0.329 0.000 1.144 25 I CA -0.639 60.847 61.300 0.310 0.000 1.038 25 I CB 2.089 40.238 38.000 0.249 0.000 1.244 25 I HN 0.404 nan 8.210 nan 0.000 0.420 26 L N 5.853 127.244 121.223 0.281 0.000 2.322 26 L HA 0.552 4.892 4.340 -0.000 0.000 0.281 26 L C -0.200 176.789 176.870 0.198 0.000 1.014 26 L CA -0.288 54.681 54.840 0.216 0.000 0.815 26 L CB 1.458 43.657 42.059 0.233 0.000 1.247 26 L HN 0.461 nan 8.230 nan 0.000 0.421 27 R N 3.135 123.753 120.500 0.198 0.000 2.409 27 R HA 0.334 4.674 4.340 -0.000 0.000 0.313 27 R C -1.902 174.517 176.300 0.197 0.000 0.953 27 R CA -0.639 55.577 56.100 0.194 0.000 0.849 27 R CB 1.400 31.850 30.300 0.250 0.000 1.171 27 R HN 0.649 nan 8.270 nan 0.000 0.458 28 Y N 3.431 123.755 120.300 0.039 0.000 2.338 28 Y HA 0.235 4.785 4.550 -0.000 0.000 0.333 28 Y C 0.138 176.049 175.900 0.018 0.000 0.968 28 Y CA -0.541 57.571 58.100 0.020 0.000 1.123 28 Y CB 1.077 39.544 38.460 0.012 0.000 1.165 28 Y HN 0.696 nan 8.280 nan 0.000 0.452 29 R N 4.466 124.583 120.500 -0.638 0.000 3.387 29 R HA -0.272 4.067 4.340 -0.000 0.000 0.254 29 R C 1.064 177.230 176.300 -0.224 0.000 1.006 29 R CA 1.141 56.938 56.100 -0.505 0.000 0.677 29 R CB -1.777 28.079 30.300 -0.740 0.000 1.063 29 R HN 1.291 nan 8.270 nan 0.000 0.453 30 G N -1.162 107.569 108.800 -0.115 0.000 2.234 30 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.260 30 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.260 30 G C 1.003 175.889 174.900 -0.023 0.000 0.987 30 G CA 0.581 45.649 45.100 -0.052 0.000 0.625 30 G HN 0.351 nan 8.290 nan 0.000 0.532 31 R N 0.780 121.272 120.500 -0.014 0.000 1.369 31 R HA 0.386 4.726 4.340 -0.000 0.000 0.097 31 R C 0.920 177.242 176.300 0.037 0.000 0.565 31 R CA 1.118 57.232 56.100 0.024 0.000 1.907 31 R CB -0.728 29.614 30.300 0.070 0.000 0.513 31 R HN 1.055 nan 8.270 nan 0.000 0.743 32 E N 0.036 120.275 120.200 0.065 0.000 6.673 32 E HA -0.066 4.284 4.350 -0.000 0.000 0.483 32 E C -1.802 174.801 176.600 0.004 0.000 0.697 32 E CA -0.059 56.375 56.400 0.057 0.000 2.512 32 E CB -0.211 29.512 29.700 0.039 0.000 0.843 32 E HN 0.373 nan 8.360 nan 0.000 0.263 33 K N 2.667 123.058 120.400 -0.015 0.000 2.316 33 K HA 0.599 4.919 4.320 -0.000 0.000 0.251 33 K C -0.884 175.536 176.600 -0.299 0.000 0.934 33 K CA -0.800 55.374 56.287 -0.188 0.000 0.802 33 K CB 2.271 34.647 32.500 -0.208 0.000 1.171 33 K HN 0.435 nan 8.250 nan 0.000 0.426 34 T N 1.699 115.984 114.554 -0.449 0.000 2.945 34 T HA 0.658 5.008 4.350 -0.000 0.000 0.286 34 T C -1.084 173.234 174.700 -0.637 0.000 1.025 34 T CA -0.464 61.437 62.100 -0.331 0.000 1.039 34 T CB 0.442 69.224 68.868 -0.144 0.000 1.068 34 T HN 0.275 nan 8.240 nan 0.000 0.497 35 F N 0.937 120.950 119.950 0.105 0.000 2.608 35 F HA 0.623 5.150 4.527 -0.000 0.000 0.309 35 F C 0.011 175.906 175.800 0.158 0.000 1.103 35 F CA -0.736 57.358 58.000 0.157 0.000 0.954 35 F CB 2.249 41.388 39.000 0.231 0.000 1.267 35 F HN 0.632 nan 8.300 nan 0.000 0.444 36 S N 1.447 117.277 115.700 0.216 0.000 2.558 36 S HA 0.958 5.428 4.470 -0.000 0.000 0.277 36 S C -1.569 172.793 174.600 -0.396 0.000 1.143 36 S CA -0.491 57.612 58.200 -0.162 0.000 0.865 36 S CB 1.691 64.839 63.200 -0.087 0.000 1.102 36 S HN 1.630 nan 8.310 nan 0.000 0.454 37 A N 0.763 123.096 122.820 -0.811 0.000 2.594 37 A HA 0.915 5.235 4.320 -0.000 0.000 0.296 37 A C -0.230 177.091 177.584 -0.437 0.000 1.061 37 A CA -0.340 51.362 52.037 -0.559 0.000 0.689 37 A CB 1.045 19.788 19.000 -0.429 0.000 1.280 37 A HN 1.966 nan 8.150 nan 0.000 0.406 38 G N 0.068 108.643 108.800 -0.375 0.000 2.495 38 G HA2 0.631 4.591 3.960 -0.000 0.000 0.318 38 G HA3 0.631 4.591 3.960 -0.000 0.000 0.318 38 G C -1.553 173.128 174.900 -0.365 0.000 1.257 38 G CA -0.375 44.599 45.100 -0.209 0.000 0.962 38 G HN 0.507 nan 8.290 nan 0.000 0.483 39 Y N 0.533 120.812 120.300 -0.034 0.000 2.393 39 Y HA 0.330 4.880 4.550 -0.000 0.000 0.341 39 Y C 1.868 177.752 175.900 -0.028 0.000 0.988 39 Y CA -0.486 57.604 58.100 -0.018 0.000 1.078 39 Y CB 2.229 40.688 38.460 -0.001 0.000 1.203 39 Y HN 0.697 nan 8.280 nan 0.000 0.453 40 T N -0.841 113.770 114.554 0.095 0.000 2.737 40 T HA -0.187 4.162 4.350 -0.000 0.000 0.269 40 T C 0.739 175.462 174.700 0.038 0.000 1.040 40 T CA 1.328 63.457 62.100 0.048 0.000 1.142 40 T CB -0.032 68.858 68.868 0.036 0.000 0.861 40 T HN 0.467 nan 8.240 nan 0.000 0.456 41 R N 0.073 120.597 120.500 0.040 0.000 2.510 41 R HA 0.606 4.946 4.340 -0.000 0.000 0.294 41 R C -0.876 175.327 176.300 -0.162 0.000 1.056 41 R CA -0.019 56.061 56.100 -0.034 0.000 0.918 41 R CB 1.916 32.227 30.300 0.018 0.000 1.187 41 R HN 0.263 nan 8.270 nan 0.000 0.437 42 T N 0.710 115.085 114.554 -0.298 0.000 2.661 42 T HA 0.512 4.862 4.350 -0.000 0.000 0.305 42 T C -1.453 172.964 174.700 -0.471 0.000 1.535 42 T CA 0.062 61.856 62.100 -0.509 0.000 1.000 42 T CB 0.900 69.613 68.868 -0.258 0.000 1.811 42 T HN 0.657 nan 8.240 nan 0.000 0.471 43 T N -0.311 114.020 114.554 -0.373 0.000 2.916 43 T HA 0.463 4.813 4.350 -0.000 0.000 0.292 43 T C 0.859 175.489 174.700 -0.116 0.000 1.064 43 T CA -0.370 61.603 62.100 -0.212 0.000 1.011 43 T CB 1.668 70.439 68.868 -0.160 0.000 1.152 43 T HN 0.592 nan 8.240 nan 0.000 0.510 44 N N 1.338 119.996 118.700 -0.070 0.000 2.084 44 N HA -0.145 4.595 4.740 -0.000 0.000 0.190 44 N C 1.610 177.108 175.510 -0.021 0.000 1.030 44 N CA 2.157 55.195 53.050 -0.020 0.000 0.849 44 N CB -0.529 37.961 38.487 0.005 0.000 1.012 44 N HN 0.714 nan 8.380 nan 0.000 0.423 45 N N -0.502 118.143 118.700 -0.091 0.000 2.061 45 N HA -0.164 4.576 4.740 -0.000 0.000 0.193 45 N C 1.655 177.152 175.510 -0.022 0.000 1.030 45 N CA 1.117 54.083 53.050 -0.140 0.000 0.856 45 N CB -0.078 38.084 38.487 -0.542 0.000 1.023 45 N HN 0.302 nan 8.380 nan 0.000 0.424 46 R N -0.084 120.381 120.500 -0.058 0.000 2.115 46 R HA 0.050 4.389 4.340 -0.000 0.000 0.226 46 R C 1.998 178.254 176.300 -0.073 0.000 1.100 46 R CA 0.834 56.894 56.100 -0.067 0.000 0.980 46 R CB -0.026 30.224 30.300 -0.083 0.000 0.875 46 R HN 0.253 nan 8.270 nan 0.000 0.445 47 M N 0.583 120.164 119.600 -0.032 0.000 2.175 47 M HA -0.101 4.379 4.480 -0.000 0.000 0.264 47 M C 1.652 177.998 176.300 0.076 0.000 1.063 47 M CA 1.604 56.932 55.300 0.046 0.000 1.119 47 M CB -0.546 32.108 32.600 0.090 0.000 1.377 47 M HN 0.147 nan 8.290 nan 0.000 0.415 48 E N 0.013 120.258 120.200 0.075 0.000 2.208 48 E HA -0.095 4.255 4.350 -0.000 0.000 0.193 48 E C 2.118 178.752 176.600 0.058 0.000 0.988 48 E CA 0.768 57.234 56.400 0.111 0.000 0.828 48 E CB -0.035 29.765 29.700 0.166 0.000 0.763 48 E HN 0.439 nan 8.360 nan 0.000 0.478 49 L N -0.105 121.103 121.223 -0.025 0.000 2.102 49 L HA -0.067 4.273 4.340 -0.000 0.000 0.202 49 L C 2.484 179.266 176.870 -0.148 0.000 1.076 49 L CA 0.456 55.214 54.840 -0.138 0.000 0.761 49 L CB -0.173 41.697 42.059 -0.314 0.000 0.921 49 L HN 0.166 nan 8.230 nan 0.000 0.444 50 M N 0.309 119.805 119.600 -0.172 0.000 2.149 50 M HA -0.190 4.290 4.480 -0.000 0.000 0.261 50 M C 2.275 178.304 176.300 -0.452 0.000 1.064 50 M CA 2.026 57.154 55.300 -0.286 0.000 1.102 50 M CB -0.421 32.022 32.600 -0.263 0.000 1.369 50 M HN 0.220 nan 8.290 nan 0.000 0.408 51 A N -0.269 122.367 122.820 -0.306 0.000 1.865 51 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 51 A C 2.389 179.856 177.584 -0.196 0.000 1.191 51 A CA 2.456 54.343 52.037 -0.251 0.000 0.623 51 A CB -1.566 17.475 19.000 0.067 0.000 0.826 51 A HN 0.648 nan 8.150 nan 0.000 0.444 52 A N -0.339 122.425 122.820 -0.093 0.000 1.902 52 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 52 A C 2.163 179.669 177.584 -0.129 0.000 1.181 52 A CA 1.569 53.570 52.037 -0.061 0.000 0.623 52 A CB -0.637 18.404 19.000 0.070 0.000 0.818 52 A HN 0.509 nan 8.150 nan 0.000 0.443 53 I N -0.447 120.031 120.570 -0.153 0.000 2.099 53 I HA -0.259 3.911 4.170 -0.000 0.000 0.239 53 I C 2.406 178.389 176.117 -0.224 0.000 1.066 53 I CA 1.540 62.747 61.300 -0.155 0.000 1.324 53 I CB -0.390 37.515 38.000 -0.159 0.000 1.037 53 I HN 0.174 nan 8.210 nan 0.000 0.401 54 V N 1.023 120.733 119.914 -0.341 0.000 2.324 54 V HA -0.359 3.761 4.120 -0.000 0.000 0.250 54 V C 2.622 178.384 176.094 -0.554 0.000 1.060 54 V CA 2.114 64.156 62.300 -0.430 0.000 1.042 54 V CB -1.206 30.285 31.823 -0.552 0.000 0.650 54 V HN 0.539 nan 8.190 nan 0.000 0.450 55 A N -0.141 122.399 122.820 -0.468 0.000 1.845 55 A HA -0.147 4.173 4.320 -0.000 0.000 0.215 55 A C 2.211 179.613 177.584 -0.303 0.000 1.195 55 A CA 1.882 53.661 52.037 -0.430 0.000 0.616 55 A CB -0.636 18.241 19.000 -0.206 0.000 0.832 55 A HN 0.478 nan 8.150 nan 0.000 0.443 56 L N -0.412 120.680 121.223 -0.219 0.000 2.043 56 L HA -0.249 4.091 4.340 -0.000 0.000 0.212 56 L C 2.550 179.387 176.870 -0.055 0.000 1.075 56 L CA 1.830 56.585 54.840 -0.142 0.000 0.752 56 L CB -0.689 41.335 42.059 -0.059 0.000 0.891 56 L HN 0.508 nan 8.230 nan 0.000 0.432 57 E N 0.048 120.189 120.200 -0.099 0.000 2.208 57 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 57 E C 2.200 178.759 176.600 -0.069 0.000 0.988 57 E CA 0.849 57.213 56.400 -0.060 0.000 0.828 57 E CB -0.121 29.529 29.700 -0.083 0.000 0.763 57 E HN 0.501 nan 8.360 nan 0.000 0.478 58 A N 1.236 123.966 122.820 -0.149 0.000 2.121 58 A HA -0.038 4.281 4.320 -0.000 0.000 0.218 58 A C 1.162 178.740 177.584 -0.011 0.000 1.154 58 A CA 0.389 52.375 52.037 -0.086 0.000 0.679 58 A CB -0.338 18.554 19.000 -0.180 0.000 0.795 58 A HN 0.090 nan 8.150 nan 0.000 0.458 59 L N 0.748 121.953 121.223 -0.030 0.000 2.367 59 L HA 0.148 4.488 4.340 -0.000 0.000 0.275 59 L C 0.903 177.795 176.870 0.036 0.000 1.129 59 L CA -0.317 54.516 54.840 -0.012 0.000 0.839 59 L CB 0.854 42.860 42.059 -0.088 0.000 1.133 59 L HN 0.338 nan 8.230 nan 0.000 0.453 60 K N 3.404 123.804 120.400 0.000 0.000 2.699 60 K HA 0.308 4.628 4.320 -0.000 0.000 0.210 60 K C -0.393 176.171 176.600 -0.059 0.000 1.076 60 K CA -0.217 56.056 56.287 -0.024 0.000 1.109 60 K CB 0.998 33.483 32.500 -0.026 0.000 0.862 60 K HN 0.707 nan 8.250 nan 0.000 0.470 61 E N 0.522 120.700 120.200 -0.036 0.000 2.401 61 E HA 0.087 4.437 4.350 -0.000 0.000 0.283 61 E C -1.535 175.079 176.600 0.024 0.000 1.053 61 E CA -0.616 55.725 56.400 -0.097 0.000 0.842 61 E CB 0.818 30.470 29.700 -0.080 0.000 1.222 61 E HN 0.380 nan 8.360 nan 0.000 0.429 62 H N 0.954 120.052 119.070 0.047 0.000 3.034 62 H HA 0.202 4.758 4.556 -0.000 0.000 0.324 62 H C -0.418 174.994 175.328 0.139 0.000 1.015 62 H CA 0.408 56.507 56.048 0.086 0.000 1.429 62 H CB 0.398 30.160 29.762 0.000 0.000 1.429 62 H HN 0.359 nan 8.280 nan 0.000 0.585 63 C N 2.352 121.887 119.300 0.390 0.000 3.171 63 C HA 0.230 4.690 4.460 -0.000 0.000 0.308 63 C C -0.063 174.961 174.990 0.057 0.000 1.334 63 C CA -0.916 58.166 59.018 0.107 0.000 1.473 63 C CB 1.916 29.609 27.740 -0.078 0.000 1.866 63 C HN 0.830 nan 8.230 nan 0.000 0.465 64 E N 1.188 121.383 120.200 -0.008 0.000 2.115 64 E HA 0.555 4.905 4.350 -0.000 0.000 0.282 64 E C -1.372 175.166 176.600 -0.103 0.000 0.987 64 E CA -0.081 56.296 56.400 -0.038 0.000 0.797 64 E CB 0.777 30.462 29.700 -0.024 0.000 1.086 64 E HN 0.499 nan 8.360 nan 0.000 0.397 65 V N 6.013 125.828 119.914 -0.165 0.000 2.459 65 V HA 0.316 4.435 4.120 -0.000 0.000 0.295 65 V C -0.228 175.685 176.094 -0.303 0.000 1.029 65 V CA -0.938 61.208 62.300 -0.257 0.000 0.874 65 V CB 1.388 33.002 31.823 -0.349 0.000 0.985 65 V HN 0.651 nan 8.190 nan 0.000 0.438 66 I N 5.979 126.366 120.570 -0.305 0.000 2.337 66 I HA 0.442 4.612 4.170 -0.000 0.000 0.285 66 I C -0.644 175.203 176.117 -0.449 0.000 1.041 66 I CA -0.176 60.924 61.300 -0.334 0.000 1.199 66 I CB 0.751 38.608 38.000 -0.238 0.000 1.370 66 I HN 0.620 nan 8.210 nan 0.000 0.470 67 L N 6.729 127.617 121.223 -0.559 0.000 2.255 67 L HA 0.457 4.797 4.340 -0.000 0.000 0.289 67 L C 0.013 176.643 176.870 -0.401 0.000 1.046 67 L CA -0.148 54.347 54.840 -0.574 0.000 0.816 67 L CB 0.863 42.406 42.059 -0.861 0.000 1.197 67 L HN 0.676 nan 8.230 nan 0.000 0.427 68 S N 3.390 118.881 115.700 -0.348 0.000 2.475 68 S HA 0.536 5.005 4.470 -0.000 0.000 0.281 68 S C -0.331 174.286 174.600 0.028 0.000 1.198 68 S CA -0.229 57.873 58.200 -0.164 0.000 1.063 68 S CB 0.826 63.925 63.200 -0.168 0.000 0.972 68 S HN 0.731 nan 8.310 nan 0.000 0.486 69 T N 2.055 116.692 114.554 0.138 0.000 2.894 69 T HA 0.381 4.731 4.350 -0.000 0.000 0.309 69 T C -0.703 174.165 174.700 0.279 0.000 1.208 69 T CA -0.657 61.592 62.100 0.249 0.000 1.016 69 T CB 1.361 70.447 68.868 0.363 0.000 1.192 69 T HN 0.697 nan 8.240 nan 0.000 0.491 70 D N 1.393 121.943 120.400 0.249 0.000 2.395 70 D HA 0.147 4.786 4.640 -0.000 0.000 0.213 70 D C 0.514 176.933 176.300 0.199 0.000 1.110 70 D CA -0.214 53.910 54.000 0.207 0.000 0.835 70 D CB 0.204 41.103 40.800 0.166 0.000 0.965 70 D HN 0.286 nan 8.370 nan 0.000 0.505 71 S N 0.684 116.530 115.700 0.243 0.000 2.455 71 S HA -0.000 4.469 4.470 -0.000 0.000 0.278 71 S C 1.068 175.765 174.600 0.162 0.000 1.216 71 S CA -0.367 57.967 58.200 0.222 0.000 1.055 71 S CB 0.982 64.341 63.200 0.264 0.000 0.939 71 S HN 0.080 nan 8.310 nan 0.000 0.494 72 Q N 4.032 123.907 119.800 0.125 0.000 2.230 72 Q HA -0.113 4.227 4.340 -0.000 0.000 0.202 72 Q C 1.177 177.219 176.000 0.070 0.000 0.963 72 Q CA 1.399 57.222 55.803 0.034 0.000 0.866 72 Q CB -0.251 28.520 28.738 0.054 0.000 0.931 72 Q HN 0.995 nan 8.270 nan 0.000 0.452 73 Y N 0.256 120.607 120.300 0.085 0.000 2.163 73 Y HA -0.165 4.385 4.550 -0.000 0.000 0.288 73 Y C 2.094 178.159 175.900 0.274 0.000 1.136 73 Y CA 1.235 59.464 58.100 0.215 0.000 1.147 73 Y CB -0.246 38.379 38.460 0.275 0.000 0.987 73 Y HN -0.141 nan 8.280 nan 0.000 0.509 74 V N 0.999 121.034 119.914 0.202 0.000 2.427 74 V HA -0.259 3.860 4.120 -0.000 0.000 0.248 74 V C 2.529 178.525 176.094 -0.163 0.000 1.051 74 V CA 2.113 64.518 62.300 0.175 0.000 1.048 74 V CB -0.717 31.236 31.823 0.216 0.000 0.666 74 V HN 0.340 nan 8.190 nan 0.000 0.456 75 R N -0.127 120.088 120.500 -0.475 0.000 2.073 75 R HA -0.209 4.130 4.340 -0.000 0.000 0.234 75 R C 2.378 178.083 176.300 -0.993 0.000 1.134 75 R CA 1.912 57.209 56.100 -1.337 0.000 0.952 75 R CB -0.206 29.285 30.300 -1.349 0.000 0.850 75 R HN 0.571 nan 8.270 nan 0.000 0.433 76 Q N -0.933 118.419 119.800 -0.747 0.000 2.119 76 Q HA -0.088 4.252 4.340 -0.000 0.000 0.201 76 Q C 2.052 177.154 176.000 -1.496 0.000 0.972 76 Q CA 1.386 56.581 55.803 -1.013 0.000 0.847 76 Q CB -0.121 28.130 28.738 -0.810 0.000 0.903 76 Q HN 0.565 nan 8.270 nan 0.000 0.433 77 G N 1.291 109.449 108.800 -1.070 0.000 2.453 77 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.215 77 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.215 77 G C 1.360 175.750 174.900 -0.851 0.000 1.201 77 G CA 0.488 44.916 45.100 -1.119 0.000 0.784 77 G HN 0.174 nan 8.290 nan 0.000 0.545 78 I N 2.108 122.402 120.570 -0.461 0.000 2.335 78 I HA -0.096 4.074 4.170 -0.000 0.000 0.251 78 I C 2.636 178.514 176.117 -0.398 0.000 1.129 78 I CA 1.926 63.043 61.300 -0.305 0.000 1.402 78 I CB -1.232 36.571 38.000 -0.329 0.000 1.069 78 I HN 0.394 nan 8.210 nan 0.000 0.424 79 T N -3.934 110.268 114.554 -0.586 0.000 3.129 79 T HA 0.275 4.625 4.350 -0.000 0.000 0.267 79 T C 1.153 175.492 174.700 -0.601 0.000 1.018 79 T CA -0.125 61.670 62.100 -0.507 0.000 0.903 79 T CB 0.613 69.187 68.868 -0.491 0.000 1.067 79 T HN 0.343 nan 8.240 nan 0.000 0.549 80 Q N -1.206 118.075 119.800 -0.865 0.000 2.485 80 Q HA 0.238 4.578 4.340 -0.000 0.000 0.228 80 Q C 0.677 176.147 176.000 -0.882 0.000 0.763 80 Q CA -0.201 55.037 55.803 -0.941 0.000 0.959 80 Q CB 0.687 28.607 28.738 -1.364 0.000 1.314 80 Q HN 0.551 nan 8.270 nan 0.000 0.508 81 W N -0.286 120.508 121.300 -0.843 0.000 2.865 81 W HA 0.278 4.938 4.660 -0.000 0.000 0.300 81 W C 1.541 177.109 176.519 -1.585 0.000 1.096 81 W CA -0.462 56.074 57.345 -1.349 0.000 1.524 81 W CB -0.244 28.045 29.460 -1.951 0.000 0.991 81 W HN 0.099 nan 8.180 nan 0.000 0.571 82 I N 1.543 121.543 120.570 -0.951 0.000 2.091 82 I HA -0.346 3.824 4.170 -0.000 0.000 0.239 82 I C 2.690 178.612 176.117 -0.326 0.000 1.061 82 I CA 2.506 63.503 61.300 -0.505 0.000 1.317 82 I CB -1.002 36.883 38.000 -0.191 0.000 1.031 82 I HN -0.049 nan 8.210 nan 0.000 0.401 83 H N 1.121 119.990 119.070 -0.334 0.000 2.251 83 H HA -0.201 4.355 4.556 -0.000 0.000 0.294 83 H C 2.148 177.325 175.328 -0.253 0.000 1.078 83 H CA 2.499 58.406 56.048 -0.235 0.000 1.246 83 H CB -0.584 29.063 29.762 -0.192 0.000 1.358 83 H HN 0.384 nan 8.280 nan 0.000 0.488 84 N N -0.075 118.390 118.700 -0.393 0.000 2.021 84 N HA -0.210 4.530 4.740 -0.000 0.000 0.198 84 N C 1.934 177.267 175.510 -0.296 0.000 1.041 84 N CA 1.528 54.358 53.050 -0.368 0.000 0.862 84 N CB -0.790 37.556 38.487 -0.236 0.000 1.048 84 N HN 0.471 nan 8.380 nan 0.000 0.427 85 W N 1.958 122.998 121.300 -0.433 0.000 2.274 85 W HA -0.205 4.455 4.660 -0.000 0.000 0.314 85 W C 2.210 178.169 176.519 -0.934 0.000 1.254 85 W CA 0.949 57.907 57.345 -0.646 0.000 1.265 85 W CB -0.924 28.032 29.460 -0.840 0.000 1.141 85 W HN 0.258 nan 8.180 nan 0.000 0.505 86 K N -0.378 119.595 120.400 -0.711 0.000 1.984 86 K HA -0.000 4.319 4.320 -0.000 0.000 0.209 86 K C 2.088 178.490 176.600 -0.330 0.000 1.046 86 K CA 1.473 57.404 56.287 -0.594 0.000 0.934 86 K CB -0.856 31.452 32.500 -0.319 0.000 0.717 86 K HN -0.010 nan 8.250 nan 0.000 0.438 87 A N 1.674 124.290 122.820 -0.341 0.000 2.277 87 A HA -0.103 4.217 4.320 -0.000 0.000 0.208 87 A C 1.209 178.691 177.584 -0.170 0.000 1.202 87 A CA 0.966 52.850 52.037 -0.256 0.000 0.762 87 A CB -0.167 18.611 19.000 -0.370 0.000 0.770 87 A HN 0.191 nan 8.150 nan 0.000 0.487 88 R N -1.754 118.649 120.500 -0.162 0.000 2.566 88 R HA 0.222 4.562 4.340 -0.000 0.000 0.388 88 R C 0.921 177.195 176.300 -0.043 0.000 0.989 88 R CA 0.497 56.548 56.100 -0.082 0.000 1.164 88 R CB -0.291 29.980 30.300 -0.049 0.000 1.459 88 R HN 0.748 nan 8.270 nan 0.000 0.553 89 G N 1.364 110.134 108.800 -0.051 0.000 2.198 89 G HA2 -0.285 3.674 3.960 -0.000 0.000 0.260 89 G HA3 -0.285 3.674 3.960 -0.000 0.000 0.260 89 G C -0.273 174.739 174.900 0.187 0.000 1.025 89 G CA 0.299 45.439 45.100 0.066 0.000 0.769 89 G HN 0.492 nan 8.290 nan 0.000 0.507 90 W N -1.692 119.621 121.300 0.022 0.000 5.324 90 W HA -0.161 4.499 4.660 -0.000 0.000 0.404 90 W C 0.666 177.108 176.519 -0.127 0.000 1.566 90 W CA 1.168 58.488 57.345 -0.042 0.000 0.927 90 W CB -1.490 27.936 29.460 -0.057 0.000 2.757 90 W HN 0.546 nan 8.180 nan 0.000 1.382 91 K N -0.745 119.673 120.400 0.029 0.000 2.477 91 K HA 0.572 4.892 4.320 -0.000 0.000 0.255 91 K C 0.809 177.416 176.600 0.012 0.000 0.952 91 K CA -0.450 55.833 56.287 -0.006 0.000 0.826 91 K CB 1.916 34.422 32.500 0.012 0.000 1.331 91 K HN -0.081 nan 8.250 nan 0.000 0.437 92 T N -1.586 112.960 114.554 -0.013 0.000 2.887 92 T HA 0.134 4.484 4.350 -0.000 0.000 0.371 92 T C 1.411 176.124 174.700 0.021 0.000 1.126 92 T CA 0.226 62.338 62.100 0.021 0.000 1.043 92 T CB 0.216 69.070 68.868 -0.024 0.000 1.362 92 T HN 0.595 nan 8.240 nan 0.000 0.525 93 A N 1.103 123.927 122.820 0.006 0.000 1.872 93 A HA 0.061 4.381 4.320 -0.000 0.000 0.214 93 A C 1.584 179.163 177.584 -0.008 0.000 1.187 93 A CA 1.400 53.436 52.037 -0.002 0.000 0.614 93 A CB -1.167 17.828 19.000 -0.008 0.000 0.826 93 A HN 0.946 nan 8.150 nan 0.000 0.442 94 D N -0.502 119.890 120.400 -0.013 0.000 2.676 94 D HA 0.195 4.835 4.640 -0.000 0.000 0.239 94 D C -0.338 175.954 176.300 -0.014 0.000 1.213 94 D CA -0.302 53.690 54.000 -0.013 0.000 0.835 94 D CB -0.128 40.663 40.800 -0.016 0.000 1.009 94 D HN 0.124 nan 8.370 nan 0.000 0.479 95 K N 0.295 120.688 120.400 -0.011 0.000 3.393 95 K HA -0.196 4.124 4.320 -0.000 0.000 0.272 95 K C -0.645 175.945 176.600 -0.016 0.000 1.004 95 K CA 0.650 56.931 56.287 -0.010 0.000 0.764 95 K CB -1.875 30.620 32.500 -0.009 0.000 1.373 95 K HN 0.527 nan 8.250 nan 0.000 0.458 96 K N -0.402 119.984 120.400 -0.024 0.000 2.482 96 K HA 0.475 4.794 4.320 -0.000 0.000 0.257 96 K C -2.767 173.801 176.600 -0.055 0.000 0.969 96 K CA -2.337 53.929 56.287 -0.036 0.000 0.842 96 K CB 2.161 34.637 32.500 -0.040 0.000 1.359 96 K HN -0.248 nan 8.250 nan 0.000 0.441 97 P HA -0.055 nan 4.420 nan 0.000 0.268 97 P C -0.480 176.734 177.300 -0.142 0.000 1.205 97 P CA -0.448 62.603 63.100 -0.082 0.000 0.771 97 P CB 0.467 32.127 31.700 -0.067 0.000 0.858 98 V N 0.896 120.665 119.914 -0.242 0.000 2.732 98 V HA 0.284 4.404 4.120 -0.000 0.000 0.297 98 V C 0.360 176.314 176.094 -0.234 0.000 1.060 98 V CA -0.684 61.369 62.300 -0.411 0.000 1.038 98 V CB 0.656 31.835 31.823 -1.073 0.000 1.003 98 V HN 0.350 nan 8.190 nan 0.000 0.481 99 K N 3.961 124.280 120.400 -0.135 0.000 2.412 99 K HA 0.093 4.412 4.320 -0.000 0.000 0.284 99 K C 0.141 176.869 176.600 0.212 0.000 1.046 99 K CA 0.432 56.743 56.287 0.040 0.000 0.999 99 K CB -0.155 32.407 32.500 0.104 0.000 0.941 99 K HN 1.004 nan 8.250 nan 0.000 0.474 100 N N 1.851 120.656 118.700 0.176 0.000 2.815 100 N HA -0.193 4.546 4.740 -0.000 0.000 0.249 100 N C 0.725 176.383 175.510 0.245 0.000 1.114 100 N CA 0.810 53.997 53.050 0.229 0.000 0.717 100 N CB -1.660 37.037 38.487 0.351 0.000 1.074 100 N HN 0.442 nan 8.380 nan 0.000 0.555 101 V N 1.300 121.261 119.914 0.079 0.000 2.324 101 V HA -0.305 3.815 4.120 -0.000 0.000 0.250 101 V C 2.308 178.328 176.094 -0.122 0.000 1.060 101 V CA 2.923 65.191 62.300 -0.053 0.000 1.042 101 V CB -0.133 31.588 31.823 -0.170 0.000 0.650 101 V HN 0.531 nan 8.190 nan 0.000 0.450 102 D N -0.258 120.087 120.400 -0.092 0.000 2.104 102 D HA -0.254 4.386 4.640 -0.000 0.000 0.194 102 D C 2.032 178.277 176.300 -0.091 0.000 0.994 102 D CA 2.299 56.235 54.000 -0.107 0.000 0.830 102 D CB -0.690 40.067 40.800 -0.072 0.000 0.959 102 D HN 0.521 nan 8.370 nan 0.000 0.452 103 L N -1.529 119.651 121.223 -0.071 0.000 2.095 103 L HA 0.009 4.349 4.340 -0.000 0.000 0.204 103 L C 2.793 179.606 176.870 -0.094 0.000 1.080 103 L CA 0.705 55.472 54.840 -0.121 0.000 0.759 103 L CB -0.572 41.373 42.059 -0.190 0.000 0.914 103 L HN 0.060 nan 8.230 nan 0.000 0.439 104 W N 0.709 122.049 121.300 0.066 0.000 2.355 104 W HA -0.210 4.450 4.660 -0.000 0.000 0.309 104 W C 2.795 179.371 176.519 0.095 0.000 1.206 104 W CA 0.921 58.384 57.345 0.197 0.000 1.284 104 W CB -0.227 29.464 29.460 0.384 0.000 1.145 104 W HN 0.148 nan 8.180 nan 0.000 0.502 105 Q N -0.132 119.644 119.800 -0.040 0.000 2.124 105 Q HA -0.197 4.143 4.340 -0.000 0.000 0.202 105 Q C 2.251 178.240 176.000 -0.018 0.000 0.977 105 Q CA 1.470 57.112 55.803 -0.268 0.000 0.850 105 Q CB -0.250 28.115 28.738 -0.622 0.000 0.901 105 Q HN 0.291 nan 8.270 nan 0.000 0.429 106 R N -0.117 120.369 120.500 -0.023 0.000 2.081 106 R HA -0.149 4.191 4.340 -0.000 0.000 0.235 106 R C 2.267 178.598 176.300 0.053 0.000 1.131 106 R CA 0.995 57.092 56.100 -0.005 0.000 0.960 106 R CB -0.328 29.946 30.300 -0.043 0.000 0.856 106 R HN 0.197 nan 8.270 nan 0.000 0.436 107 L N 1.424 122.704 121.223 0.095 0.000 2.017 107 L HA -0.185 4.154 4.340 -0.000 0.000 0.208 107 L C 1.752 178.767 176.870 0.241 0.000 1.073 107 L CA 2.097 57.029 54.840 0.153 0.000 0.745 107 L CB -0.710 41.458 42.059 0.183 0.000 0.894 107 L HN 0.070 nan 8.230 nan 0.000 0.432 108 D N -0.677 119.926 120.400 0.338 0.000 2.133 108 D HA -0.222 4.418 4.640 -0.000 0.000 0.195 108 D C 2.081 178.524 176.300 0.239 0.000 0.997 108 D CA 1.542 55.761 54.000 0.364 0.000 0.840 108 D CB -0.048 41.066 40.800 0.523 0.000 0.947 108 D HN 0.465 nan 8.370 nan 0.000 0.452 109 A N 0.262 123.186 122.820 0.173 0.000 1.902 109 A HA 0.074 4.394 4.320 -0.000 0.000 0.217 109 A C 2.327 179.960 177.584 0.082 0.000 1.181 109 A CA 2.004 54.106 52.037 0.109 0.000 0.623 109 A CB -0.952 18.086 19.000 0.063 0.000 0.818 109 A HN 0.330 nan 8.150 nan 0.000 0.443 110 A N -0.937 121.934 122.820 0.085 0.000 2.168 110 A HA 0.236 4.556 4.320 -0.000 0.000 0.215 110 A C 1.997 179.651 177.584 0.116 0.000 1.152 110 A CA 0.936 53.019 52.037 0.076 0.000 0.716 110 A CB -0.382 18.652 19.000 0.055 0.000 0.794 110 A HN 0.463 nan 8.150 nan 0.000 0.465 111 L N -1.384 119.920 121.223 0.136 0.000 2.202 111 L HA 0.048 4.388 4.340 -0.000 0.000 0.205 111 L C 2.628 179.557 176.870 0.097 0.000 1.083 111 L CA 0.798 55.724 54.840 0.143 0.000 0.790 111 L CB -0.466 41.724 42.059 0.219 0.000 0.942 111 L HN 0.446 nan 8.230 nan 0.000 0.452 112 G N -1.053 107.797 108.800 0.083 0.000 2.559 112 G HA2 -0.189 3.770 3.960 -0.000 0.000 0.216 112 G HA3 -0.189 3.770 3.960 -0.000 0.000 0.216 112 G C 1.443 176.321 174.900 -0.036 0.000 1.126 112 G CA 0.070 45.195 45.100 0.041 0.000 0.778 112 G HN 0.253 nan 8.290 nan 0.000 0.543 113 Q N -0.193 119.539 119.800 -0.114 0.000 2.378 113 Q HA 0.038 4.378 4.340 -0.000 0.000 0.205 113 Q C 0.325 175.987 176.000 -0.564 0.000 0.954 113 Q CA 0.759 56.358 55.803 -0.340 0.000 0.901 113 Q CB 0.176 28.587 28.738 -0.545 0.000 0.981 113 Q HN 0.617 nan 8.270 nan 0.000 0.483 114 H N -1.644 117.445 119.070 0.032 0.000 2.959 114 H HA 0.315 4.870 4.556 -0.000 0.000 0.296 114 H C -0.910 174.389 175.328 -0.050 0.000 1.421 114 H CA -0.795 55.250 56.048 -0.004 0.000 1.206 114 H CB 0.778 30.515 29.762 -0.041 0.000 1.891 114 H HN -0.196 nan 8.280 nan 0.000 0.573 115 Q N 1.765 121.614 119.800 0.082 0.000 2.509 115 Q HA 0.276 4.616 4.340 -0.000 0.000 0.230 115 Q C -0.790 175.175 176.000 -0.058 0.000 1.089 115 Q CA -0.357 55.444 55.803 -0.003 0.000 0.901 115 Q CB -0.224 28.505 28.738 -0.015 0.000 1.208 115 Q HN 0.312 nan 8.270 nan 0.000 0.529 116 I N 2.745 123.257 120.570 -0.096 0.000 2.519 116 I HA 0.261 4.431 4.170 -0.000 0.000 0.287 116 I C -0.001 175.964 176.117 -0.254 0.000 1.047 116 I CA -0.170 60.974 61.300 -0.261 0.000 1.381 116 I CB 1.116 38.894 38.000 -0.369 0.000 1.417 116 I HN 0.525 nan 8.210 nan 0.000 0.540 117 K N 5.405 125.585 120.400 -0.368 0.000 2.640 117 K HA 0.280 4.600 4.320 -0.000 0.000 0.245 117 K C -1.598 174.779 176.600 -0.372 0.000 0.962 117 K CA -0.472 55.668 56.287 -0.245 0.000 0.896 117 K CB 1.451 33.853 32.500 -0.163 0.000 1.147 117 K HN 0.357 nan 8.250 nan 0.000 0.445 118 W N 2.343 123.418 121.300 -0.376 0.000 2.287 118 W HA 0.175 4.835 4.660 -0.000 0.000 0.313 118 W C 0.570 176.631 176.519 -0.763 0.000 1.267 118 W CA -0.212 56.687 57.345 -0.743 0.000 1.201 118 W CB 0.731 29.420 29.460 -1.285 0.000 1.196 118 W HN 0.409 nan 8.180 nan 0.000 0.536 119 E N 3.909 123.841 120.200 -0.446 0.000 2.183 119 E HA 0.165 4.515 4.350 -0.000 0.000 0.250 119 E C -1.527 174.945 176.600 -0.213 0.000 0.901 119 E CA -0.743 55.492 56.400 -0.275 0.000 0.741 119 E CB 0.298 29.897 29.700 -0.169 0.000 1.182 119 E HN 0.478 nan 8.360 nan 0.000 0.425 120 W N 5.259 126.613 121.300 0.089 0.000 2.387 120 W HA 0.264 4.923 4.660 -0.000 0.000 0.310 120 W C 0.637 177.165 176.519 0.016 0.000 1.181 120 W CA -0.833 56.544 57.345 0.053 0.000 1.333 120 W CB 0.503 29.971 29.460 0.013 0.000 1.286 120 W HN 0.162 nan 8.180 nan 0.000 0.455 121 V N 0.630 120.648 119.914 0.173 0.000 3.463 121 V HA 0.624 4.744 4.120 -0.000 0.000 0.302 121 V C -0.249 175.912 176.094 0.113 0.000 1.097 121 V CA -1.552 60.773 62.300 0.042 0.000 1.003 121 V CB 1.605 33.255 31.823 -0.288 0.000 1.229 121 V HN 0.463 nan 8.190 nan 0.000 0.444 122 K N 0.981 121.457 120.400 0.127 0.000 2.640 122 K HA 0.610 4.930 4.320 -0.000 0.000 0.245 122 K C -0.119 176.551 176.600 0.115 0.000 0.962 122 K CA 0.105 56.459 56.287 0.112 0.000 0.896 122 K CB 1.182 33.743 32.500 0.102 0.000 1.147 122 K HN 1.678 nan 8.250 nan 0.000 0.445 123 G N 1.933 110.755 108.800 0.037 0.000 2.787 123 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.685 123 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.685 123 G C 0.272 175.210 174.900 0.064 0.000 1.437 123 G CA -0.653 44.407 45.100 -0.068 0.000 0.872 123 G HN 0.734 nan 8.290 nan 0.000 0.566 124 H N 0.449 119.618 119.070 0.166 0.000 2.372 124 H HA 0.295 4.851 4.556 -0.000 0.000 0.301 124 H C 2.357 177.792 175.328 0.178 0.000 1.065 124 H CA 1.370 57.524 56.048 0.177 0.000 1.364 124 H CB -0.878 28.951 29.762 0.112 0.000 1.406 124 H HN 1.277 nan 8.280 nan 0.000 0.521 125 A N 0.906 123.845 122.820 0.199 0.000 2.598 125 A HA 0.271 4.591 4.320 -0.000 0.000 0.239 125 A C 1.637 179.199 177.584 -0.036 0.000 1.032 125 A CA 1.182 53.268 52.037 0.081 0.000 0.760 125 A CB -0.651 18.375 19.000 0.044 0.000 0.946 125 A HN 0.735 nan 8.150 nan 0.000 0.512 126 G N 1.763 110.487 108.800 -0.126 0.000 2.148 126 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.254 126 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.254 126 G C 0.003 174.527 174.900 -0.627 0.000 0.981 126 G CA 0.550 45.443 45.100 -0.346 0.000 0.670 126 G HN 1.449 nan 8.290 nan 0.000 0.528 127 H N -1.200 117.905 119.070 0.058 0.000 2.852 127 H HA 0.237 4.793 4.556 -0.000 0.000 0.274 127 H C -1.882 173.442 175.328 -0.006 0.000 1.321 127 H CA -1.066 55.011 56.048 0.048 0.000 1.582 127 H CB 1.562 31.391 29.762 0.113 0.000 1.699 127 H HN 0.079 nan 8.280 nan 0.000 0.546 128 P HA -0.239 nan 4.420 nan 0.000 0.216 128 P C 1.299 178.531 177.300 -0.112 0.000 1.167 128 P CA 1.615 64.684 63.100 -0.052 0.000 0.914 128 P CB 0.665 32.316 31.700 -0.082 0.000 0.793 129 E N -0.708 119.325 120.200 -0.278 0.000 2.038 129 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 129 E C 1.808 178.301 176.600 -0.179 0.000 1.000 129 E CA 1.694 57.818 56.400 -0.459 0.000 0.803 129 E CB -1.152 27.666 29.700 -1.469 0.000 0.750 129 E HN 0.330 nan 8.360 nan 0.000 0.448 130 N N 0.217 118.904 118.700 -0.021 0.000 2.166 130 N HA -0.173 4.566 4.740 -0.000 0.000 0.186 130 N C 1.649 177.196 175.510 0.060 0.000 1.019 130 N CA 1.297 54.432 53.050 0.142 0.000 0.856 130 N CB -0.139 38.503 38.487 0.259 0.000 0.993 130 N HN 0.115 nan 8.380 nan 0.000 0.426 131 E N 1.215 121.448 120.200 0.054 0.000 2.058 131 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 131 E C 1.948 178.500 176.600 -0.080 0.000 0.997 131 E CA 1.256 57.651 56.400 -0.009 0.000 0.801 131 E CB -0.071 29.649 29.700 0.032 0.000 0.746 131 E HN 0.224 nan 8.360 nan 0.000 0.450 132 R N -0.798 119.669 120.500 -0.055 0.000 2.096 132 R HA -0.099 4.240 4.340 -0.000 0.000 0.235 132 R C 2.356 178.633 176.300 -0.038 0.000 1.127 132 R CA 1.674 57.743 56.100 -0.052 0.000 0.968 132 R CB -0.636 29.629 30.300 -0.058 0.000 0.861 132 R HN 0.333 nan 8.270 nan 0.000 0.440 133 C N -0.290 119.002 119.300 -0.012 0.000 2.425 133 C HA 0.002 4.461 4.460 -0.000 0.000 0.277 133 C C 2.793 177.774 174.990 -0.015 0.000 1.280 133 C CA 0.726 59.765 59.018 0.035 0.000 1.744 133 C CB -0.933 26.875 27.740 0.113 0.000 1.989 133 C HN 0.693 nan 8.230 nan 0.000 0.491 134 A N 0.660 123.397 122.820 -0.140 0.000 1.930 134 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 134 A C 2.030 179.539 177.584 -0.125 0.000 1.175 134 A CA 1.467 53.365 52.037 -0.233 0.000 0.627 134 A CB -0.445 18.089 19.000 -0.776 0.000 0.815 134 A HN 0.723 nan 8.150 nan 0.000 0.443 135 E N 0.119 120.256 120.200 -0.105 0.000 2.031 135 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 135 E C 1.956 178.533 176.600 -0.037 0.000 0.994 135 E CA 1.204 57.569 56.400 -0.059 0.000 0.800 135 E CB -0.418 29.253 29.700 -0.049 0.000 0.752 135 E HN 0.598 nan 8.360 nan 0.000 0.447 136 L N 0.904 122.111 121.223 -0.028 0.000 2.081 136 L HA -0.240 4.100 4.340 -0.000 0.000 0.212 136 L C 2.628 179.482 176.870 -0.026 0.000 1.080 136 L CA 1.149 55.977 54.840 -0.021 0.000 0.754 136 L CB -0.541 41.520 42.059 0.004 0.000 0.893 136 L HN 0.165 nan 8.230 nan 0.000 0.433 137 A N -0.258 122.558 122.820 -0.006 0.000 1.930 137 A HA -0.196 4.123 4.320 -0.000 0.000 0.217 137 A C 2.399 179.982 177.584 -0.002 0.000 1.175 137 A CA 1.465 53.507 52.037 0.008 0.000 0.627 137 A CB -0.408 18.625 19.000 0.054 0.000 0.815 137 A HN 0.291 nan 8.150 nan 0.000 0.443 138 R N -0.770 119.726 120.500 -0.007 0.000 2.090 138 R HA 0.025 4.365 4.340 -0.000 0.000 0.228 138 R C 2.434 178.725 176.300 -0.015 0.000 1.110 138 R CA 1.067 57.165 56.100 -0.003 0.000 0.973 138 R CB -0.339 29.961 30.300 -0.001 0.000 0.869 138 R HN 0.492 nan 8.270 nan 0.000 0.440 139 A N 0.726 123.531 122.820 -0.025 0.000 1.933 139 A HA -0.134 4.185 4.320 -0.000 0.000 0.218 139 A C 2.262 179.818 177.584 -0.045 0.000 1.175 139 A CA 1.739 53.757 52.037 -0.032 0.000 0.628 139 A CB -0.611 18.367 19.000 -0.036 0.000 0.814 139 A HN 0.433 nan 8.150 nan 0.000 0.444 140 A N -0.131 122.654 122.820 -0.059 0.000 1.873 140 A HA 0.200 4.520 4.320 -0.000 0.000 0.215 140 A C 2.510 180.056 177.584 -0.063 0.000 1.186 140 A CA 1.959 53.943 52.037 -0.089 0.000 0.616 140 A CB -1.047 17.869 19.000 -0.139 0.000 0.823 140 A HN 1.069 nan 8.150 nan 0.000 0.442 141 A N -0.998 121.804 122.820 -0.030 0.000 1.972 141 A HA -0.100 4.219 4.320 -0.000 0.000 0.219 141 A C 2.019 179.595 177.584 -0.014 0.000 1.169 141 A CA 1.842 53.875 52.037 -0.008 0.000 0.635 141 A CB -0.441 18.565 19.000 0.010 0.000 0.810 141 A HN 0.423 nan 8.150 nan 0.000 0.446 142 M N -0.742 118.847 119.600 -0.019 0.000 2.619 142 M HA 0.053 4.533 4.480 -0.000 0.000 0.251 142 M C 0.775 177.060 176.300 -0.026 0.000 1.106 142 M CA 0.708 55.997 55.300 -0.018 0.000 1.086 142 M CB -1.167 31.424 32.600 -0.015 0.000 1.465 142 M HN 0.602 nan 8.290 nan 0.000 0.506 143 N N 1.247 119.924 118.700 -0.038 0.000 2.687 143 N HA 0.170 4.910 4.740 -0.000 0.000 0.275 143 N C -2.688 172.782 175.510 -0.067 0.000 1.789 143 N CA -1.070 51.952 53.050 -0.047 0.000 0.806 143 N CB 1.473 39.930 38.487 -0.050 0.000 1.256 143 N HN -0.065 nan 8.380 nan 0.000 0.500 144 P HA 0.065 nan 4.420 nan 0.000 0.268 144 P C 0.373 177.612 177.300 -0.100 0.000 1.204 144 P CA 0.279 63.328 63.100 -0.085 0.000 0.768 144 P CB 1.536 33.212 31.700 -0.040 0.000 0.842 145 T N -0.019 114.439 114.554 -0.160 0.000 2.975 145 T HA 0.300 4.649 4.350 -0.000 0.000 0.261 145 T C 0.641 175.250 174.700 -0.150 0.000 0.984 145 T CA -0.042 61.977 62.100 -0.135 0.000 0.911 145 T CB 0.055 68.845 68.868 -0.131 0.000 1.127 145 T HN 0.204 nan 8.240 nan 0.000 0.514 146 L N 1.308 122.382 121.223 -0.249 0.000 2.283 146 L HA 0.694 5.034 4.340 -0.000 0.000 0.259 146 L C -0.563 176.280 176.870 -0.044 0.000 1.027 146 L CA -1.282 53.432 54.840 -0.211 0.000 0.828 146 L CB 2.241 44.037 42.059 -0.439 0.000 1.380 146 L HN 0.296 nan 8.230 nan 0.000 0.425 147 E N -0.598 119.679 120.200 0.129 0.000 2.221 147 E HA 0.229 4.578 4.350 -0.000 0.000 0.268 147 E C -1.428 175.402 176.600 0.383 0.000 0.933 147 E CA -0.782 55.753 56.400 0.225 0.000 0.809 147 E CB 2.220 31.996 29.700 0.126 0.000 1.190 147 E HN 0.383 nan 8.360 nan 0.000 0.406 148 D N 2.650 123.214 120.400 0.274 0.000 2.453 148 D HA 0.091 4.731 4.640 -0.000 0.000 0.223 148 D C 0.344 176.717 176.300 0.121 0.000 1.183 148 D CA -0.114 53.947 54.000 0.102 0.000 0.933 148 D CB 0.796 41.563 40.800 -0.056 0.000 1.038 148 D HN 0.464 nan 8.370 nan 0.000 0.513 149 T N 1.853 116.474 114.554 0.112 0.000 2.737 149 T HA -0.106 4.244 4.350 -0.000 0.000 0.269 149 T C 1.634 176.370 174.700 0.059 0.000 1.040 149 T CA 1.433 63.582 62.100 0.082 0.000 1.142 149 T CB 0.032 68.941 68.868 0.068 0.000 0.861 149 T HN 0.523 nan 8.240 nan 0.000 0.456 150 G N -0.655 108.173 108.800 0.047 0.000 3.088 150 G HA2 0.131 4.091 3.960 -0.000 0.000 0.212 150 G HA3 0.131 4.091 3.960 -0.000 0.000 0.212 150 G C 0.075 175.008 174.900 0.055 0.000 1.173 150 G CA -0.471 44.644 45.100 0.026 0.000 0.779 150 G HN 0.558 nan 8.290 nan 0.000 0.540 151 Y N 1.722 122.003 120.300 -0.031 0.000 2.335 151 Y HA 0.373 4.923 4.550 -0.000 0.000 0.331 151 Y C -0.022 175.868 175.900 -0.016 0.000 1.094 151 Y CA -0.795 57.289 58.100 -0.028 0.000 1.253 151 Y CB 0.798 39.242 38.460 -0.027 0.000 1.203 151 Y HN 0.001 nan 8.280 nan 0.000 0.508 152 Q N 5.478 124.789 119.800 -0.815 0.000 2.290 152 Q HA 0.304 4.644 4.340 -0.000 0.000 0.259 152 Q C -0.937 174.485 176.000 -0.964 0.000 0.941 152 Q CA -0.735 54.684 55.803 -0.639 0.000 0.912 152 Q CB 2.001 30.530 28.738 -0.349 0.000 1.244 152 Q HN 0.574 nan 8.270 nan 0.000 0.441 153 V N 3.194 122.806 119.914 -0.503 0.000 2.408 153 V HA 0.137 4.256 4.120 -0.000 0.000 0.267 153 V C 0.699 176.713 176.094 -0.132 0.000 1.047 153 V CA 0.316 62.460 62.300 -0.260 0.000 0.937 153 V CB 0.812 32.603 31.823 -0.053 0.000 0.999 153 V HN 0.887 nan 8.190 nan 0.000 0.472 154 E N 3.579 123.738 120.200 -0.069 0.000 1.603 154 E HA 0.082 4.432 4.350 -0.000 0.000 0.238 154 E C -0.355 176.253 176.600 0.013 0.000 1.062 154 E CA 0.685 57.070 56.400 -0.026 0.000 1.490 154 E CB 0.112 29.780 29.700 -0.053 0.000 4.197 154 E HN 0.454 nan 8.360 nan 0.000 0.849 155 V N 0.000 119.925 119.914 0.019 0.000 2.409 155 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 155 V CA 0.000 62.329 62.300 0.048 0.000 1.235 155 V CB 0.000 31.835 31.823 0.020 0.000 1.184 155 V HN 0.000 nan 8.190 nan 0.000 0.556