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 1ukk_1_A DATA FIRST_RESID 2 DATA SEQUENCE PVRKAKAVWE GGLRQGKGVX ELQSQAFQGP YSYPSRFEEG EGTNPEELIA DATA SEQUENCE AAHAGXFSXA LAASLEREGF PPKRVSTEAR VHLEVVDGKP TLTRIELLTE DATA SEQUENCE AEVPGISSEK FLEIAEAAKE GCPVSRALAG VKEVVLTARL V VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.300 177.300 -0.000 0.000 1.155 2 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 2 P CB 0.000 31.700 31.700 -0.001 0.000 0.726 3 V N 1.511 121.426 119.914 0.001 0.000 2.409 3 V HA 0.591 4.706 4.120 -0.009 0.000 0.291 3 V C -0.151 175.945 176.094 0.002 0.000 1.020 3 V CA -0.619 61.681 62.300 0.002 0.000 0.848 3 V CB 1.584 33.409 31.823 0.003 0.000 0.990 3 V HN 0.429 nan 8.190 nan 0.000 0.430 4 R N 3.682 124.182 120.500 0.001 0.000 2.532 4 R HA 0.727 5.062 4.340 -0.009 0.000 0.295 4 R C -0.726 175.577 176.300 0.005 0.000 0.968 4 R CA -0.718 55.383 56.100 0.002 0.000 0.916 4 R CB 2.042 32.340 30.300 -0.002 0.000 1.124 4 R HN 0.669 nan 8.270 nan 0.000 0.463 5 K N 0.576 120.981 120.400 0.009 0.000 2.435 5 K HA 0.856 5.171 4.320 -0.009 0.000 0.251 5 K C -0.989 175.624 176.600 0.022 0.000 0.954 5 K CA -0.834 55.462 56.287 0.015 0.000 0.820 5 K CB 2.703 35.213 32.500 0.018 0.000 1.292 5 K HN 0.673 nan 8.250 nan 0.000 0.436 6 A N 1.231 124.068 122.820 0.028 0.000 2.581 6 A HA 0.706 5.021 4.320 -0.009 0.000 0.290 6 A C -1.806 175.807 177.584 0.048 0.000 1.119 6 A CA -0.895 51.167 52.037 0.043 0.000 0.670 6 A CB 1.530 20.555 19.000 0.042 0.000 1.280 6 A HN 0.744 nan 8.150 nan 0.000 0.425 7 K N -0.699 119.740 120.400 0.064 0.000 2.509 7 K HA 0.902 5.216 4.320 -0.009 0.000 0.266 7 K C -0.836 175.818 176.600 0.090 0.000 0.987 7 K CA -0.404 55.924 56.287 0.069 0.000 0.868 7 K CB 2.305 34.843 32.500 0.064 0.000 1.421 7 K HN 1.803 nan 8.250 nan 0.000 0.444 8 A N 0.613 123.499 122.820 0.110 0.000 2.572 8 A HA 0.650 4.964 4.320 -0.009 0.000 0.295 8 A C -1.762 175.936 177.584 0.190 0.000 1.072 8 A CA -0.767 51.374 52.037 0.172 0.000 0.691 8 A CB 2.200 21.316 19.000 0.193 0.000 1.291 8 A HN 0.524 nan 8.150 nan 0.000 0.404 9 V N 2.415 122.463 119.914 0.224 0.000 2.735 9 V HA 0.865 4.979 4.120 -0.009 0.000 0.310 9 V C -1.717 174.525 176.094 0.247 0.000 1.061 9 V CA -0.566 61.846 62.300 0.187 0.000 0.913 9 V CB 1.861 33.738 31.823 0.090 0.000 1.005 9 V HN 0.986 nan 8.190 nan 0.000 0.428 10 W N 5.559 126.883 121.300 0.041 0.000 2.883 10 W HA 0.641 5.295 4.660 -0.011 0.000 0.335 10 W C -1.244 175.263 176.519 -0.020 0.000 1.083 10 W CA -0.527 56.805 57.345 -0.022 0.000 1.233 10 W CB 2.244 31.708 29.460 0.006 0.000 1.412 10 W HN 0.669 nan 8.180 nan 0.000 0.490 11 E N 2.808 122.667 120.200 -0.568 0.000 2.210 11 E HA 0.573 4.918 4.350 -0.009 0.000 0.266 11 E C 0.210 176.601 176.600 -0.348 0.000 0.883 11 E CA -0.317 55.905 56.400 -0.296 0.000 0.761 11 E CB 2.078 31.631 29.700 -0.246 0.000 1.156 11 E HN 0.747 nan 8.360 nan 0.000 0.412 12 G N 1.637 110.417 108.800 -0.034 0.000 2.725 12 G HA2 -0.105 3.850 3.960 -0.009 0.000 0.220 12 G HA3 -0.105 3.850 3.960 -0.009 0.000 0.220 12 G C 0.315 175.397 174.900 0.304 0.000 1.357 12 G CA -0.706 44.434 45.100 0.068 0.000 0.866 12 G HN 0.749 nan 8.290 nan 0.000 0.548 13 G N -1.597 107.342 108.800 0.232 0.000 2.553 13 G HA2 0.582 4.537 3.960 -0.009 0.000 0.278 13 G HA3 0.582 4.537 3.960 -0.009 0.000 0.278 13 G C 1.355 176.485 174.900 0.384 0.000 1.349 13 G CA 0.497 45.747 45.100 0.250 0.000 1.037 13 G HN 1.568 nan 8.290 nan 0.000 0.508 14 L N -0.452 120.891 121.223 0.200 0.000 1.961 14 L HA 0.033 4.368 4.340 -0.009 0.000 0.210 14 L C 2.918 179.941 176.870 0.255 0.000 1.072 14 L CA 1.904 56.849 54.840 0.175 0.000 0.749 14 L CB -0.536 41.544 42.059 0.035 0.000 0.889 14 L HN 0.551 nan 8.230 nan 0.000 0.432 15 R N -1.296 119.220 120.500 0.027 0.000 2.153 15 R HA 0.011 4.345 4.340 -0.009 0.000 0.218 15 R C 1.814 178.142 176.300 0.048 0.000 1.072 15 R CA 0.766 56.800 56.100 -0.109 0.000 0.990 15 R CB -0.068 30.018 30.300 -0.357 0.000 0.889 15 R HN 0.465 nan 8.270 nan 0.000 0.452 16 Q N -0.397 119.449 119.800 0.076 0.000 2.319 16 Q HA 0.175 4.510 4.340 -0.009 0.000 0.209 16 Q C 0.852 176.866 176.000 0.022 0.000 0.884 16 Q CA 0.265 56.095 55.803 0.045 0.000 0.938 16 Q CB 0.996 29.740 28.738 0.010 0.000 1.098 16 Q HN 0.234 nan 8.270 nan 0.000 0.517 17 G N 1.865 110.731 108.800 0.111 0.000 2.621 17 G HA2 0.382 4.337 3.960 -0.009 0.000 0.271 17 G HA3 0.382 4.337 3.960 -0.009 0.000 0.271 17 G C -0.166 174.344 174.900 -0.650 0.000 1.236 17 G CA -0.267 44.718 45.100 -0.193 0.000 0.958 17 G HN 0.117 nan 8.290 nan 0.000 0.512 18 K N -1.585 118.009 120.400 -1.345 0.000 2.556 18 K HA 0.710 5.025 4.320 -0.009 0.000 0.274 18 K C -0.675 174.997 176.600 -1.548 0.000 0.966 18 K CA -0.878 54.584 56.287 -1.375 0.000 0.865 18 K CB 1.698 33.839 32.500 -0.599 0.000 1.444 18 K HN 0.930 nan 8.250 nan 0.000 0.433 19 G N 0.302 108.425 108.800 -1.129 0.000 2.766 19 G HA2 0.695 4.649 3.960 -0.009 0.000 0.288 19 G HA3 0.695 4.649 3.960 -0.009 0.000 0.288 19 G C -1.466 173.354 174.900 -0.134 0.000 1.408 19 G CA -0.731 44.016 45.100 -0.587 0.000 0.852 19 G HN 0.395 nan 8.290 nan 0.000 0.487 23 L N 3.386 124.781 121.223 0.287 0.000 2.356 23 L HA 0.238 4.572 4.340 -0.009 0.000 0.264 23 L C 1.451 178.407 176.870 0.144 0.000 1.029 23 L CA -0.370 54.580 54.840 0.183 0.000 0.897 23 L CB 1.046 43.200 42.059 0.159 0.000 1.256 23 L HN 0.570 nan 8.230 nan 0.000 0.444 24 Q N 1.500 121.356 119.800 0.093 0.000 2.096 24 Q HA -0.189 4.146 4.340 -0.009 0.000 0.204 24 Q C 1.918 177.954 176.000 0.060 0.000 0.982 24 Q CA 2.308 58.152 55.803 0.068 0.000 0.850 24 Q CB 0.274 29.041 28.738 0.048 0.000 0.901 24 Q HN 0.778 nan 8.270 nan 0.000 0.422 25 S N -0.720 115.012 115.700 0.053 0.000 2.522 25 S HA -0.012 4.453 4.470 -0.009 0.000 0.227 25 S C 1.419 176.046 174.600 0.045 0.000 0.986 25 S CA 0.305 58.529 58.200 0.041 0.000 0.929 25 S CB 0.176 63.393 63.200 0.030 0.000 0.769 25 S HN 0.276 nan 8.310 nan 0.000 0.529 26 Q N 0.417 120.256 119.800 0.065 0.000 2.282 26 Q HA 0.444 4.778 4.340 -0.009 0.000 0.206 26 Q C 0.901 176.965 176.000 0.106 0.000 0.878 26 Q CA 0.523 56.370 55.803 0.073 0.000 0.944 26 Q CB 0.407 29.186 28.738 0.068 0.000 1.100 26 Q HN 0.748 nan 8.270 nan 0.000 0.509 27 A N 1.258 124.139 122.820 0.101 0.000 2.745 27 A HA -0.238 4.076 4.320 -0.009 0.000 0.296 27 A C -0.286 177.380 177.584 0.137 0.000 1.500 27 A CA 0.671 52.763 52.037 0.091 0.000 0.766 27 A CB -2.478 16.558 19.000 0.060 0.000 1.030 27 A HN 0.398 nan 8.150 nan 0.000 0.489 28 F N 0.330 120.287 119.950 0.011 0.000 2.427 28 F HA 0.596 5.124 4.527 0.001 0.000 0.346 28 F C 0.176 175.987 175.800 0.018 0.000 1.120 28 F CA -0.437 57.571 58.000 0.013 0.000 1.033 28 F CB 1.156 40.161 39.000 0.009 0.000 1.126 28 F HN 0.358 nan 8.300 nan 0.000 0.462 29 Q N 4.897 124.256 119.800 -0.736 0.000 2.325 29 Q HA 0.467 4.801 4.340 -0.009 0.000 0.270 29 Q C -0.562 174.846 176.000 -0.987 0.000 1.020 29 Q CA -0.907 54.497 55.803 -0.665 0.000 0.785 29 Q CB 2.120 30.691 28.738 -0.280 0.000 1.259 29 Q HN 0.955 nan 8.270 nan 0.000 0.452 30 G N 3.831 112.130 108.800 -0.835 0.000 2.588 30 G HA2 0.491 4.446 3.960 -0.009 0.000 0.312 30 G HA3 0.491 4.446 3.960 -0.009 0.000 0.312 30 G C -2.627 172.257 174.900 -0.027 0.000 1.257 30 G CA -1.133 43.719 45.100 -0.413 0.000 0.994 30 G HN 0.290 nan 8.290 nan 0.000 0.498 31 P HA 0.351 nan 4.420 nan 0.000 0.278 31 P C -1.322 176.119 177.300 0.234 0.000 1.238 31 P CA -0.264 62.893 63.100 0.095 0.000 0.794 31 P CB 1.021 32.718 31.700 -0.004 0.000 0.955 32 Y N -0.917 119.404 120.300 0.035 0.000 2.597 32 Y HA 0.727 5.274 4.550 -0.006 0.000 0.340 32 Y C -0.956 175.048 175.900 0.173 0.000 1.097 32 Y CA -1.154 57.005 58.100 0.099 0.000 1.037 32 Y CB 0.949 39.484 38.460 0.125 0.000 1.305 32 Y HN 0.594 nan 8.280 nan 0.000 0.463 33 S N 0.823 116.640 115.700 0.194 0.000 2.688 33 S HA 0.296 4.761 4.470 -0.009 0.000 0.275 33 S C -0.272 174.566 174.600 0.395 0.000 1.175 33 S CA -0.564 57.777 58.200 0.236 0.000 0.818 33 S CB 1.115 64.373 63.200 0.096 0.000 1.157 33 S HN 0.934 nan 8.310 nan 0.000 0.482 34 Y N 2.175 122.710 120.300 0.391 0.000 2.145 34 Y HA 0.115 4.660 4.550 -0.008 0.000 0.286 34 Y C -1.236 174.856 175.900 0.320 0.000 1.145 34 Y CA 2.249 60.598 58.100 0.415 0.000 1.148 34 Y CB -1.433 37.226 38.460 0.331 0.000 0.981 34 Y HN 0.507 nan 8.280 nan 0.000 0.507 35 P HA -0.199 nan 4.420 nan 0.000 0.215 35 P C 1.851 179.214 177.300 0.105 0.000 1.153 35 P CA 2.626 65.862 63.100 0.226 0.000 0.853 35 P CB -0.341 31.470 31.700 0.185 0.000 0.788 36 S N -1.121 114.635 115.700 0.093 0.000 2.453 36 S HA -0.083 4.381 4.470 -0.009 0.000 0.231 36 S C 2.144 176.723 174.600 -0.036 0.000 1.005 36 S CA 0.567 58.795 58.200 0.047 0.000 0.949 36 S CB -0.639 62.611 63.200 0.083 0.000 0.774 36 S HN 0.029 nan 8.310 nan 0.000 0.510 37 R N -0.643 119.776 120.500 -0.135 0.000 2.105 37 R HA 0.266 4.601 4.340 -0.009 0.000 0.214 37 R C 1.126 177.033 176.300 -0.656 0.000 1.091 37 R CA 0.928 56.763 56.100 -0.441 0.000 1.007 37 R CB -0.100 29.810 30.300 -0.651 0.000 0.912 37 R HN 0.487 nan 8.270 nan 0.000 0.450 38 F N 0.156 119.953 119.950 -0.256 0.000 2.678 38 F HA 0.337 4.860 4.527 -0.007 0.000 0.291 38 F C 0.909 176.630 175.800 -0.132 0.000 1.123 38 F CA -0.049 57.785 58.000 -0.277 0.000 1.395 38 F CB 0.443 39.062 39.000 -0.635 0.000 1.121 38 F HN -0.014 nan 8.300 nan 0.000 0.592 39 E N -0.399 119.835 120.200 0.057 0.000 3.010 39 E HA 0.241 4.586 4.350 -0.009 0.000 0.199 39 E C 0.216 176.836 176.600 0.034 0.000 0.698 39 E CA -0.488 55.958 56.400 0.076 0.000 1.360 39 E CB 0.482 30.259 29.700 0.128 0.000 1.860 39 E HN -0.125 nan 8.360 nan 0.000 0.376 40 E N 0.438 120.663 120.200 0.041 0.000 2.995 40 E HA 0.228 4.572 4.350 -0.009 0.000 0.203 40 E C -0.226 176.393 176.600 0.032 0.000 0.980 40 E CA -0.148 56.266 56.400 0.024 0.000 1.172 40 E CB 0.986 30.698 29.700 0.019 0.000 1.088 40 E HN 0.454 nan 8.360 nan 0.000 0.463 41 G N 0.987 109.814 108.800 0.045 0.000 2.569 41 G HA2 0.061 4.016 3.960 -0.009 0.000 0.249 41 G HA3 0.061 4.016 3.960 -0.009 0.000 0.249 41 G C 0.059 174.983 174.900 0.039 0.000 1.216 41 G CA -0.324 44.806 45.100 0.050 0.000 0.845 41 G HN 0.125 nan 8.290 nan 0.000 0.568 42 E N -0.167 120.054 120.200 0.035 0.000 2.414 42 E HA 0.441 4.785 4.350 -0.009 0.000 0.263 42 E C 0.801 177.424 176.600 0.038 0.000 1.000 42 E CA 1.055 57.473 56.400 0.030 0.000 0.914 42 E CB 0.153 29.866 29.700 0.021 0.000 0.948 42 E HN 1.074 nan 8.360 nan 0.000 0.444 43 G N 1.745 110.570 108.800 0.042 0.000 2.343 43 G HA2 -0.049 3.905 3.960 -0.009 0.000 0.562 43 G HA3 -0.049 3.905 3.960 -0.009 0.000 0.562 43 G C -0.374 174.569 174.900 0.071 0.000 1.269 43 G CA -0.323 44.813 45.100 0.060 0.000 1.011 43 G HN 0.687 nan 8.290 nan 0.000 0.498 44 T N -0.869 113.746 114.554 0.102 0.000 2.708 44 T HA 0.808 5.152 4.350 -0.009 0.000 0.256 44 T C -0.112 174.639 174.700 0.085 0.000 0.946 44 T CA 0.603 62.756 62.100 0.089 0.000 1.039 44 T CB 1.276 70.220 68.868 0.126 0.000 1.557 44 T HN 1.905 nan 8.240 nan 0.000 0.576 45 N N -1.257 117.451 118.700 0.012 0.000 3.127 45 N HA 0.363 5.098 4.740 -0.009 0.000 0.239 45 N C -2.776 172.646 175.510 -0.147 0.000 1.407 45 N CA -1.144 51.864 53.050 -0.071 0.000 0.891 45 N CB 0.633 39.063 38.487 -0.095 0.000 1.447 45 N HN 0.136 nan 8.380 nan 0.000 0.507 46 P HA -0.137 nan 4.420 nan 0.000 0.216 46 P C 0.470 177.705 177.300 -0.109 0.000 1.150 46 P CA 1.459 64.454 63.100 -0.174 0.000 0.843 46 P CB 0.223 31.820 31.700 -0.171 0.000 0.787 47 E N -0.596 119.540 120.200 -0.106 0.000 2.106 47 E HA -0.178 4.167 4.350 -0.009 0.000 0.192 47 E C 2.006 178.577 176.600 -0.049 0.000 0.984 47 E CA 0.949 57.305 56.400 -0.074 0.000 0.806 47 E CB -0.684 28.964 29.700 -0.086 0.000 0.750 47 E HN 0.410 nan 8.360 nan 0.000 0.458 48 E N -0.123 120.047 120.200 -0.050 0.000 2.077 48 E HA -0.182 4.163 4.350 -0.009 0.000 0.193 48 E C 1.546 178.127 176.600 -0.032 0.000 0.989 48 E CA 0.712 57.094 56.400 -0.030 0.000 0.800 48 E CB 0.068 29.759 29.700 -0.014 0.000 0.746 48 E HN 0.105 nan 8.360 nan 0.000 0.452 49 L N 0.880 122.076 121.223 -0.045 0.000 2.109 49 L HA -0.161 4.173 4.340 -0.009 0.000 0.207 49 L C 2.215 179.057 176.870 -0.046 0.000 1.086 49 L CA 0.946 55.749 54.840 -0.061 0.000 0.760 49 L CB -0.453 41.566 42.059 -0.068 0.000 0.910 49 L HN 0.279 nan 8.230 nan 0.000 0.437 50 I N -0.272 120.276 120.570 -0.037 0.000 2.179 50 I HA -0.267 3.897 4.170 -0.009 0.000 0.242 50 I C 2.655 178.788 176.117 0.027 0.000 1.088 50 I CA 1.505 62.794 61.300 -0.019 0.000 1.357 50 I CB -1.575 36.411 38.000 -0.024 0.000 1.051 50 I HN 0.214 nan 8.210 nan 0.000 0.409 51 A N 0.985 123.820 122.820 0.025 0.000 1.892 51 A HA -0.199 4.116 4.320 -0.009 0.000 0.218 51 A C 2.582 180.194 177.584 0.047 0.000 1.188 51 A CA 2.377 54.443 52.037 0.049 0.000 0.631 51 A CB -0.868 18.142 19.000 0.017 0.000 0.822 51 A HN 0.433 nan 8.150 nan 0.000 0.447 52 A N -0.297 122.529 122.820 0.010 0.000 1.902 52 A HA 0.166 4.481 4.320 -0.009 0.000 0.217 52 A C 2.534 180.129 177.584 0.018 0.000 1.181 52 A CA 2.161 54.196 52.037 -0.004 0.000 0.623 52 A CB -1.090 17.881 19.000 -0.050 0.000 0.818 52 A HN 1.126 nan 8.150 nan 0.000 0.443 53 A N -1.221 121.609 122.820 0.017 0.000 1.883 53 A HA -0.247 4.068 4.320 -0.009 0.000 0.217 53 A C 2.091 179.741 177.584 0.110 0.000 1.186 53 A CA 1.953 54.009 52.037 0.032 0.000 0.624 53 A CB -0.998 18.002 19.000 -0.000 0.000 0.822 53 A HN 0.796 nan 8.150 nan 0.000 0.444 54 H N -1.106 117.968 119.070 0.007 0.000 2.363 54 H HA 0.048 4.592 4.556 -0.020 0.000 0.301 54 H C 2.415 177.783 175.328 0.067 0.000 1.074 54 H CA 0.762 56.828 56.048 0.029 0.000 1.354 54 H CB 0.035 29.800 29.762 0.006 0.000 1.397 54 H HN 0.500 nan 8.280 nan 0.000 0.516 55 A N 1.036 123.934 122.820 0.130 0.000 1.883 55 A HA -0.047 4.267 4.320 -0.009 0.000 0.217 55 A C 1.775 179.428 177.584 0.114 0.000 1.186 55 A CA 1.188 53.273 52.037 0.080 0.000 0.624 55 A CB -1.151 17.874 19.000 0.041 0.000 0.822 55 A HN 0.500 nan 8.150 nan 0.000 0.444 62 L N 1.300 122.268 121.223 -0.425 0.000 2.017 62 L HA 0.170 4.504 4.340 -0.009 0.000 0.208 62 L C 2.526 179.300 176.870 -0.159 0.000 1.073 62 L CA 2.996 57.597 54.840 -0.398 0.000 0.745 62 L CB -0.791 40.908 42.059 -0.599 0.000 0.894 62 L HN 0.573 nan 8.230 nan 0.000 0.432 63 A N -0.346 122.403 122.820 -0.117 0.000 1.883 63 A HA -0.151 4.164 4.320 -0.009 0.000 0.217 63 A C 2.471 180.040 177.584 -0.025 0.000 1.186 63 A CA 2.070 54.085 52.037 -0.036 0.000 0.624 63 A CB -1.288 17.695 19.000 -0.029 0.000 0.822 63 A HN 0.597 nan 8.150 nan 0.000 0.444 64 A N -0.962 121.830 122.820 -0.046 0.000 1.908 64 A HA -0.128 4.186 4.320 -0.009 0.000 0.218 64 A C 2.510 180.083 177.584 -0.018 0.000 1.181 64 A CA 2.334 54.353 52.037 -0.029 0.000 0.627 64 A CB -0.887 18.092 19.000 -0.036 0.000 0.818 64 A HN 0.596 nan 8.150 nan 0.000 0.445 65 S N -0.797 114.882 115.700 -0.034 0.000 2.395 65 S HA 0.000 4.465 4.470 -0.009 0.000 0.225 65 S C 1.923 176.539 174.600 0.027 0.000 1.027 65 S CA 0.977 59.167 58.200 -0.016 0.000 0.965 65 S CB -0.484 62.688 63.200 -0.046 0.000 0.812 65 S HN 0.474 nan 8.310 nan 0.000 0.482 66 L N 1.314 122.561 121.223 0.041 0.000 2.042 66 L HA -0.125 4.210 4.340 -0.009 0.000 0.210 66 L C 2.734 179.691 176.870 0.145 0.000 1.076 66 L CA 1.989 56.905 54.840 0.127 0.000 0.749 66 L CB -0.571 41.573 42.059 0.142 0.000 0.893 66 L HN 0.478 nan 8.230 nan 0.000 0.432 67 E N 0.465 120.709 120.200 0.074 0.000 2.077 67 E HA -0.235 4.110 4.350 -0.009 0.000 0.193 67 E C 2.315 178.929 176.600 0.024 0.000 0.989 67 E CA 1.055 57.480 56.400 0.042 0.000 0.800 67 E CB 0.070 29.779 29.700 0.015 0.000 0.746 67 E HN 0.359 nan 8.360 nan 0.000 0.452 68 R N 0.087 120.603 120.500 0.026 0.000 2.193 68 R HA -0.078 4.257 4.340 -0.009 0.000 0.229 68 R C 1.577 177.896 176.300 0.031 0.000 1.110 68 R CA 0.998 57.108 56.100 0.016 0.000 0.988 68 R CB 0.044 30.352 30.300 0.013 0.000 0.871 68 R HN 0.186 nan 8.270 nan 0.000 0.458 69 E N -0.695 119.555 120.200 0.084 0.000 2.479 69 E HA 0.060 4.405 4.350 -0.009 0.000 0.193 69 E C 0.874 177.480 176.600 0.010 0.000 1.049 69 E CA 0.537 57.022 56.400 0.141 0.000 0.870 69 E CB 0.998 30.874 29.700 0.293 0.000 0.944 69 E HN 0.502 nan 8.360 nan 0.000 0.492 70 G N 1.256 109.986 108.800 -0.115 0.000 2.131 70 G HA2 -0.250 3.705 3.960 -0.009 0.000 0.223 70 G HA3 -0.250 3.705 3.960 -0.009 0.000 0.223 70 G C 0.008 174.541 174.900 -0.611 0.000 0.990 70 G CA -0.220 44.654 45.100 -0.376 0.000 0.671 70 G HN 0.187 nan 8.290 nan 0.000 0.521 71 F N 1.522 121.479 119.950 0.013 0.000 2.542 71 F HA 0.359 4.877 4.527 -0.015 0.000 0.323 71 F C -1.932 173.878 175.800 0.016 0.000 1.411 71 F CA -2.344 55.667 58.000 0.017 0.000 1.124 71 F CB 1.446 40.466 39.000 0.033 0.000 1.331 71 F HN -0.099 nan 8.300 nan 0.000 0.560 72 P HA 0.056 nan 4.420 nan 0.000 0.265 72 P C -2.486 174.865 177.300 0.084 0.000 1.193 72 P CA -0.846 62.299 63.100 0.075 0.000 0.765 72 P CB 0.298 32.016 31.700 0.029 0.000 0.823 73 P HA 0.179 nan 4.420 nan 0.000 0.282 73 P C 0.739 178.057 177.300 0.029 0.000 1.249 73 P CA -0.435 62.697 63.100 0.053 0.000 0.806 73 P CB 1.475 33.206 31.700 0.051 0.000 0.984 74 K N 2.274 122.685 120.400 0.019 0.000 2.026 74 K HA -0.085 4.229 4.320 -0.009 0.000 0.208 74 K C 0.783 177.387 176.600 0.006 0.000 1.048 74 K CA 1.113 57.405 56.287 0.009 0.000 0.929 74 K CB 0.195 32.696 32.500 0.001 0.000 0.713 74 K HN 0.400 nan 8.250 nan 0.000 0.439 75 R N -0.239 120.263 120.500 0.004 0.000 2.561 75 R HA 0.260 4.594 4.340 -0.009 0.000 0.266 75 R C -2.071 174.238 176.300 0.015 0.000 1.091 75 R CA -0.593 55.511 56.100 0.007 0.000 0.927 75 R CB 2.143 32.444 30.300 0.002 0.000 1.240 75 R HN -0.080 nan 8.270 nan 0.000 0.449 76 V N 2.939 122.868 119.914 0.025 0.000 2.407 76 V HA 0.447 4.561 4.120 -0.009 0.000 0.291 76 V C -0.695 175.430 176.094 0.050 0.000 1.018 76 V CA -0.666 61.663 62.300 0.048 0.000 0.842 76 V CB 1.855 33.705 31.823 0.043 0.000 0.996 76 V HN 0.783 nan 8.190 nan 0.000 0.426 77 S N 3.115 118.852 115.700 0.062 0.000 2.498 77 S HA 0.686 5.150 4.470 -0.009 0.000 0.317 77 S C -0.124 174.525 174.600 0.082 0.000 1.090 77 S CA -0.599 57.635 58.200 0.056 0.000 1.089 77 S CB 1.603 64.824 63.200 0.035 0.000 0.997 77 S HN 0.738 nan 8.310 nan 0.000 0.470 78 T N 2.419 117.023 114.554 0.083 0.000 2.848 78 T HA 0.381 4.725 4.350 -0.009 0.000 0.285 78 T C -0.680 174.044 174.700 0.039 0.000 0.995 78 T CA -0.659 61.495 62.100 0.090 0.000 0.970 78 T CB 1.611 70.580 68.868 0.168 0.000 0.976 78 T HN 0.669 nan 8.240 nan 0.000 0.441 79 E N 1.949 122.156 120.200 0.012 0.000 2.156 79 E HA 0.635 4.980 4.350 -0.009 0.000 0.279 79 E C -0.912 175.665 176.600 -0.038 0.000 0.965 79 E CA -0.814 55.582 56.400 -0.007 0.000 0.789 79 E CB 0.886 30.583 29.700 -0.005 0.000 1.098 79 E HN 0.727 nan 8.360 nan 0.000 0.397 80 A N 5.094 127.892 122.820 -0.036 0.000 2.317 80 A HA 0.598 4.913 4.320 -0.009 0.000 0.327 80 A C -0.668 176.908 177.584 -0.012 0.000 1.178 80 A CA -0.737 51.269 52.037 -0.053 0.000 0.817 80 A CB 0.882 19.849 19.000 -0.054 0.000 1.189 80 A HN 0.730 nan 8.150 nan 0.000 0.489 81 R N 1.597 122.102 120.500 0.007 0.000 2.409 81 R HA 0.526 4.860 4.340 -0.009 0.000 0.313 81 R C -1.568 174.804 176.300 0.121 0.000 0.953 81 R CA -0.572 55.553 56.100 0.042 0.000 0.849 81 R CB 2.141 32.480 30.300 0.066 0.000 1.171 81 R HN 0.419 nan 8.270 nan 0.000 0.458 82 V N 4.182 124.143 119.914 0.079 0.000 2.347 82 V HA 0.217 4.332 4.120 -0.009 0.000 0.280 82 V C 0.003 176.143 176.094 0.078 0.000 1.021 82 V CA -0.637 61.728 62.300 0.109 0.000 0.847 82 V CB 1.192 33.043 31.823 0.047 0.000 0.990 82 V HN 0.717 nan 8.190 nan 0.000 0.444 83 H N 5.146 124.211 119.070 -0.008 0.000 2.604 83 H HA 0.379 4.928 4.556 -0.011 0.000 0.306 83 H C -0.701 174.625 175.328 -0.004 0.000 1.075 83 H CA -0.616 55.428 56.048 -0.006 0.000 1.357 83 H CB 2.087 31.847 29.762 -0.003 0.000 1.426 83 H HN 0.369 nan 8.280 nan 0.000 0.470 84 L N 4.520 125.774 121.223 0.052 0.000 2.298 84 L HA 0.293 4.628 4.340 -0.009 0.000 0.284 84 L C -0.565 176.344 176.870 0.065 0.000 1.013 84 L CA -0.459 54.407 54.840 0.043 0.000 0.824 84 L CB 1.077 43.127 42.059 -0.015 0.000 1.221 84 L HN 0.537 nan 8.230 nan 0.000 0.418 85 E N 3.255 123.503 120.200 0.081 0.000 2.299 85 E HA 0.462 4.806 4.350 -0.009 0.000 0.260 85 E C -0.287 176.363 176.600 0.084 0.000 0.944 85 E CA -0.655 55.792 56.400 0.079 0.000 0.815 85 E CB 1.939 31.680 29.700 0.068 0.000 1.252 85 E HN 0.338 nan 8.360 nan 0.000 0.418 86 V N 0.271 120.226 119.914 0.068 0.000 3.099 86 V HA 0.193 4.307 4.120 -0.009 0.000 0.356 86 V C -0.002 176.112 176.094 0.034 0.000 1.364 86 V CA -0.245 62.089 62.300 0.055 0.000 1.229 86 V CB -0.019 31.830 31.823 0.044 0.000 1.227 86 V HN 0.230 nan 8.190 nan 0.000 0.493 87 V N -0.083 119.853 119.914 0.036 0.000 2.555 87 V HA 0.506 4.620 4.120 -0.009 0.000 0.302 87 V C -0.906 175.201 176.094 0.023 0.000 1.038 87 V CA -0.512 61.804 62.300 0.026 0.000 0.887 87 V CB 2.369 34.209 31.823 0.027 0.000 0.991 87 V HN 0.291 nan 8.190 nan 0.000 0.434 88 D N 2.929 123.338 120.400 0.015 0.000 2.472 88 D HA 0.542 5.177 4.640 -0.009 0.000 0.234 88 D C 0.970 177.274 176.300 0.007 0.000 1.088 88 D CA 0.982 54.989 54.000 0.011 0.000 0.882 88 D CB 0.787 41.592 40.800 0.008 0.000 1.037 88 D HN 0.917 nan 8.370 nan 0.000 0.520 89 G N 3.586 112.389 108.800 0.005 0.000 2.196 89 G HA2 -0.283 3.671 3.960 -0.009 0.000 0.268 89 G HA3 -0.283 3.671 3.960 -0.009 0.000 0.268 89 G C 0.064 174.962 174.900 -0.003 0.000 0.975 89 G CA 0.917 46.016 45.100 -0.001 0.000 0.648 89 G HN 0.583 nan 8.290 nan 0.000 0.538 90 K N -0.342 120.061 120.400 0.006 0.000 2.468 90 K HA 0.619 4.933 4.320 -0.009 0.000 0.252 90 K C -3.340 173.279 176.600 0.032 0.000 0.932 90 K CA -2.436 53.858 56.287 0.011 0.000 0.794 90 K CB 3.327 35.834 32.500 0.011 0.000 1.241 90 K HN 0.017 nan 8.250 nan 0.000 0.428 91 P HA 0.063 nan 4.420 nan 0.000 0.271 91 P C -0.845 176.507 177.300 0.087 0.000 1.220 91 P CA 0.083 63.250 63.100 0.111 0.000 0.768 91 P CB 0.827 32.674 31.700 0.245 0.000 0.848 92 T N 3.353 117.951 114.554 0.073 0.000 2.912 92 T HA 0.360 4.705 4.350 -0.009 0.000 0.299 92 T C -0.079 174.650 174.700 0.047 0.000 1.052 92 T CA -0.640 61.489 62.100 0.049 0.000 0.996 92 T CB 1.048 69.938 68.868 0.037 0.000 1.070 92 T HN 0.186 nan 8.240 nan 0.000 0.465 93 L N 3.506 124.750 121.223 0.033 0.000 2.363 93 L HA 0.253 4.588 4.340 -0.009 0.000 0.286 93 L C 1.767 178.658 176.870 0.034 0.000 1.106 93 L CA -0.285 54.577 54.840 0.036 0.000 0.859 93 L CB 0.290 42.361 42.059 0.019 0.000 1.223 93 L HN 0.969 nan 8.230 nan 0.000 0.446 94 T N 0.055 114.638 114.554 0.049 0.000 3.031 94 T HA 0.065 4.409 4.350 -0.009 0.000 0.254 94 T C 0.838 175.531 174.700 -0.013 0.000 1.060 94 T CA 0.013 62.126 62.100 0.023 0.000 1.135 94 T CB 0.422 69.308 68.868 0.031 0.000 0.896 94 T HN 0.503 nan 8.240 nan 0.000 0.472 95 R N -0.221 120.270 120.500 -0.016 0.000 2.604 95 R HA 0.662 4.997 4.340 -0.009 0.000 0.270 95 R C -2.158 174.118 176.300 -0.039 0.000 1.052 95 R CA -0.817 55.214 56.100 -0.115 0.000 0.902 95 R CB 1.610 31.694 30.300 -0.359 0.000 1.233 95 R HN 0.265 nan 8.270 nan 0.000 0.455 96 I N 2.747 123.300 120.570 -0.028 0.000 2.465 96 I HA 0.323 4.488 4.170 -0.009 0.000 0.291 96 I C -0.515 175.572 176.117 -0.051 0.000 1.014 96 I CA -0.721 60.597 61.300 0.030 0.000 1.093 96 I CB 2.300 40.365 38.000 0.108 0.000 1.267 96 I HN 0.539 nan 8.210 nan 0.000 0.431 97 E N 6.573 126.754 120.200 -0.031 0.000 2.166 97 E HA 0.602 4.946 4.350 -0.009 0.000 0.275 97 E C -1.260 175.257 176.600 -0.137 0.000 0.941 97 E CA -0.668 55.684 56.400 -0.079 0.000 0.784 97 E CB 2.341 32.032 29.700 -0.014 0.000 1.115 97 E HN 0.386 nan 8.360 nan 0.000 0.399 98 L N 3.991 125.081 121.223 -0.223 0.000 2.333 98 L HA 0.440 4.775 4.340 -0.009 0.000 0.280 98 L C -1.134 175.614 176.870 -0.204 0.000 1.004 98 L CA -0.845 53.816 54.840 -0.298 0.000 0.820 98 L CB 0.874 42.582 42.059 -0.585 0.000 1.247 98 L HN 0.323 nan 8.230 nan 0.000 0.416 99 L N 3.229 124.382 121.223 -0.116 0.000 2.342 99 L HA 0.535 4.870 4.340 -0.009 0.000 0.276 99 L C 0.134 177.008 176.870 0.006 0.000 0.997 99 L CA -0.155 54.657 54.840 -0.046 0.000 0.838 99 L CB 1.918 43.963 42.059 -0.023 0.000 1.224 99 L HN 0.575 nan 8.230 nan 0.000 0.416 100 T N -0.721 113.868 114.554 0.059 0.000 2.841 100 T HA 0.722 5.066 4.350 -0.009 0.000 0.283 100 T C -0.457 174.337 174.700 0.156 0.000 1.000 100 T CA -0.788 61.401 62.100 0.149 0.000 0.977 100 T CB 1.707 70.755 68.868 0.300 0.000 0.979 100 T HN 0.495 nan 8.240 nan 0.000 0.446 101 E N 1.246 121.517 120.200 0.119 0.000 2.199 101 E HA 0.618 4.962 4.350 -0.009 0.000 0.265 101 E C -1.017 175.614 176.600 0.050 0.000 0.882 101 E CA -1.182 55.259 56.400 0.069 0.000 0.759 101 E CB 2.135 31.852 29.700 0.028 0.000 1.148 101 E HN 0.919 nan 8.360 nan 0.000 0.412 102 A N 3.128 125.930 122.820 -0.030 0.000 2.371 102 A HA 0.400 4.715 4.320 -0.009 0.000 0.311 102 A C -0.742 176.739 177.584 -0.172 0.000 1.068 102 A CA -0.644 51.352 52.037 -0.069 0.000 0.744 102 A CB 1.316 20.303 19.000 -0.021 0.000 1.239 102 A HN 0.660 nan 8.150 nan 0.000 0.435 103 E N 1.881 122.023 120.200 -0.096 0.000 2.055 103 E HA 0.516 4.861 4.350 -0.009 0.000 0.274 103 E C -1.529 175.026 176.600 -0.075 0.000 0.949 103 E CA -0.268 56.075 56.400 -0.094 0.000 0.775 103 E CB 0.890 30.559 29.700 -0.051 0.000 1.097 103 E HN 0.376 nan 8.360 nan 0.000 0.404 104 V N 6.466 126.314 119.914 -0.110 0.000 2.398 104 V HA 0.278 4.393 4.120 -0.009 0.000 0.282 104 V C -2.266 173.818 176.094 -0.017 0.000 1.014 104 V CA -1.846 60.425 62.300 -0.048 0.000 0.838 104 V CB 1.152 32.931 31.823 -0.073 0.000 1.018 104 V HN 0.713 nan 8.190 nan 0.000 0.432 105 P HA 0.253 nan 4.420 nan 0.000 0.262 105 P C 1.186 178.580 177.300 0.157 0.000 1.182 105 P CA 1.596 64.736 63.100 0.068 0.000 0.761 105 P CB 0.744 32.486 31.700 0.070 0.000 0.795 106 G N 2.881 111.747 108.800 0.109 0.000 2.347 106 G HA2 -0.309 3.646 3.960 -0.009 0.000 0.247 106 G HA3 -0.309 3.646 3.960 -0.009 0.000 0.247 106 G C 0.330 175.259 174.900 0.050 0.000 1.037 106 G CA 0.006 45.220 45.100 0.190 0.000 0.622 106 G HN 0.612 nan 8.290 nan 0.000 0.521 107 I N 2.612 123.019 120.570 -0.272 0.000 2.638 107 I HA 0.487 4.652 4.170 -0.009 0.000 0.286 107 I C 1.343 177.259 176.117 -0.335 0.000 1.088 107 I CA 0.128 60.958 61.300 -0.782 0.000 1.397 107 I CB 1.048 38.481 38.000 -0.945 0.000 1.414 107 I HN 0.504 nan 8.210 nan 0.000 0.566 108 S N 4.000 119.529 115.700 -0.284 0.000 2.593 108 S HA 0.047 4.511 4.470 -0.009 0.000 0.269 108 S C 1.075 175.630 174.600 -0.074 0.000 1.334 108 S CA 0.009 58.131 58.200 -0.129 0.000 1.015 108 S CB 1.605 64.757 63.200 -0.080 0.000 0.912 108 S HN 0.766 nan 8.310 nan 0.000 0.541 109 S N 0.367 116.048 115.700 -0.031 0.000 2.370 109 S HA -0.206 4.258 4.470 -0.009 0.000 0.226 109 S C 1.770 176.419 174.600 0.083 0.000 1.033 109 S CA 1.712 59.934 58.200 0.038 0.000 1.011 109 S CB -0.823 62.387 63.200 0.016 0.000 0.852 109 S HN 0.881 nan 8.310 nan 0.000 0.457 110 E N 0.166 120.383 120.200 0.028 0.000 2.058 110 E HA -0.250 4.094 4.350 -0.009 0.000 0.194 110 E C 2.068 178.673 176.600 0.009 0.000 0.997 110 E CA 1.463 57.875 56.400 0.019 0.000 0.801 110 E CB -0.202 29.499 29.700 0.003 0.000 0.746 110 E HN 0.309 nan 8.360 nan 0.000 0.450 111 K N 0.318 120.712 120.400 -0.010 0.000 2.057 111 K HA -0.154 4.160 4.320 -0.009 0.000 0.206 111 K C 1.855 178.443 176.600 -0.019 0.000 1.050 111 K CA 1.377 57.643 56.287 -0.034 0.000 0.935 111 K CB -0.787 31.659 32.500 -0.091 0.000 0.715 111 K HN 0.219 nan 8.250 nan 0.000 0.439 112 F N 1.004 120.877 119.950 -0.129 0.000 2.069 112 F HA -0.148 4.370 4.527 -0.015 0.000 0.298 112 F C 1.556 177.332 175.800 -0.040 0.000 1.113 112 F CA 1.692 59.635 58.000 -0.095 0.000 1.214 112 F CB -0.413 38.527 39.000 -0.101 0.000 0.978 112 F HN -0.001 nan 8.300 nan 0.000 0.474 113 L N 0.122 121.271 121.223 -0.124 0.000 2.083 113 L HA -0.204 4.130 4.340 -0.009 0.000 0.209 113 L C 2.428 179.185 176.870 -0.188 0.000 1.083 113 L CA 1.687 56.404 54.840 -0.204 0.000 0.752 113 L CB -0.881 41.179 42.059 0.002 0.000 0.899 113 L HN 0.215 nan 8.230 nan 0.000 0.433 114 E N 0.402 120.533 120.200 -0.115 0.000 2.058 114 E HA -0.238 4.107 4.350 -0.009 0.000 0.194 114 E C 2.285 178.821 176.600 -0.107 0.000 0.997 114 E CA 1.410 57.760 56.400 -0.084 0.000 0.801 114 E CB -0.145 29.528 29.700 -0.045 0.000 0.746 114 E HN 0.470 nan 8.360 nan 0.000 0.450 115 I N 0.898 121.381 120.570 -0.145 0.000 2.226 115 I HA -0.263 3.902 4.170 -0.009 0.000 0.245 115 I C 2.517 178.528 176.117 -0.176 0.000 1.100 115 I CA 0.925 62.144 61.300 -0.136 0.000 1.374 115 I CB -0.268 37.667 38.000 -0.110 0.000 1.057 115 I HN 0.095 nan 8.210 nan 0.000 0.413 116 A N 0.379 123.008 122.820 -0.318 0.000 1.877 116 A HA -0.259 4.055 4.320 -0.009 0.000 0.216 116 A C 2.216 179.794 177.584 -0.011 0.000 1.186 116 A CA 1.991 53.899 52.037 -0.216 0.000 0.620 116 A CB -0.565 18.174 19.000 -0.435 0.000 0.822 116 A HN 0.391 nan 8.150 nan 0.000 0.443 117 E N 0.247 120.404 120.200 -0.072 0.000 2.153 117 E HA -0.058 4.286 4.350 -0.009 0.000 0.194 117 E C 1.852 178.457 176.600 0.008 0.000 0.988 117 E CA 1.465 57.850 56.400 -0.024 0.000 0.811 117 E CB -0.380 29.293 29.700 -0.045 0.000 0.746 117 E HN 0.487 nan 8.360 nan 0.000 0.466 118 A N 0.169 122.985 122.820 -0.007 0.000 2.016 118 A HA 0.191 4.505 4.320 -0.009 0.000 0.217 118 A C 2.291 179.895 177.584 0.033 0.000 1.162 118 A CA 1.257 53.298 52.037 0.006 0.000 0.662 118 A CB -0.504 18.488 19.000 -0.013 0.000 0.812 118 A HN 0.334 nan 8.150 nan 0.000 0.450 119 A N -0.217 122.629 122.820 0.044 0.000 2.066 119 A HA -0.037 4.277 4.320 -0.009 0.000 0.218 119 A C 2.022 179.761 177.584 0.257 0.000 1.157 119 A CA 1.497 53.566 52.037 0.054 0.000 0.670 119 A CB -0.352 18.564 19.000 -0.140 0.000 0.804 119 A HN 0.479 nan 8.150 nan 0.000 0.453 120 K N 0.260 120.865 120.400 0.341 0.000 2.147 120 K HA -0.120 4.194 4.320 -0.009 0.000 0.205 120 K C 0.096 176.786 176.600 0.151 0.000 1.049 120 K CA 1.297 57.738 56.287 0.256 0.000 0.936 120 K CB 0.016 32.548 32.500 0.054 0.000 0.722 120 K HN 0.439 nan 8.250 nan 0.000 0.446 121 E N -0.492 119.769 120.200 0.101 0.000 2.542 121 E HA 0.102 4.447 4.350 -0.009 0.000 0.224 121 E C 0.496 177.128 176.600 0.054 0.000 1.110 121 E CA -0.036 56.401 56.400 0.062 0.000 1.350 121 E CB 1.284 31.004 29.700 0.033 0.000 1.302 121 E HN 0.447 nan 8.360 nan 0.000 0.435 122 G N -0.744 108.098 108.800 0.070 0.000 2.687 122 G HA2 0.079 4.033 3.960 -0.009 0.000 0.201 122 G HA3 0.079 4.033 3.960 -0.009 0.000 0.201 122 G C 0.441 175.364 174.900 0.037 0.000 1.211 122 G CA 0.196 45.323 45.100 0.045 0.000 0.637 122 G HN 0.326 nan 8.290 nan 0.000 0.900 123 C N -0.380 118.952 119.300 0.054 0.000 2.973 123 C HA 0.596 5.051 4.460 -0.009 0.000 0.329 123 C C -1.245 173.764 174.990 0.031 0.000 1.327 123 C CA -0.859 58.181 59.018 0.037 0.000 1.632 123 C CB 1.934 29.696 27.740 0.036 0.000 2.098 123 C HN 0.174 nan 8.230 nan 0.000 0.469 124 P HA -0.138 nan 4.420 nan 0.000 0.216 124 P C 1.347 178.634 177.300 -0.022 0.000 1.157 124 P CA 1.616 64.714 63.100 -0.003 0.000 0.880 124 P CB 0.048 31.746 31.700 -0.003 0.000 0.791 125 V N -0.869 119.030 119.914 -0.025 0.000 2.346 125 V HA -0.165 3.949 4.120 -0.009 0.000 0.244 125 V C 2.421 178.399 176.094 -0.195 0.000 1.037 125 V CA 2.135 64.372 62.300 -0.105 0.000 1.029 125 V CB -1.391 30.372 31.823 -0.100 0.000 0.663 125 V HN 0.127 nan 8.190 nan 0.000 0.454 126 S N -0.219 115.419 115.700 -0.104 0.000 2.365 126 S HA -0.249 4.215 4.470 -0.009 0.000 0.225 126 S C 2.144 176.711 174.600 -0.055 0.000 1.039 126 S CA 1.864 60.027 58.200 -0.061 0.000 1.033 126 S CB -0.319 62.969 63.200 0.147 0.000 0.887 126 S HN 0.506 nan 8.310 nan 0.000 0.447 127 R N 0.856 121.341 120.500 -0.025 0.000 2.075 127 R HA 0.057 4.391 4.340 -0.009 0.000 0.232 127 R C 2.619 178.897 176.300 -0.037 0.000 1.126 127 R CA 1.104 57.192 56.100 -0.020 0.000 0.963 127 R CB -0.496 29.800 30.300 -0.006 0.000 0.858 127 R HN 0.398 nan 8.270 nan 0.000 0.435 128 A N 1.167 123.957 122.820 -0.050 0.000 1.908 128 A HA -0.124 4.190 4.320 -0.009 0.000 0.218 128 A C 1.667 179.212 177.584 -0.065 0.000 1.181 128 A CA 1.140 53.145 52.037 -0.053 0.000 0.627 128 A CB -0.470 18.495 19.000 -0.058 0.000 0.818 128 A HN 0.212 nan 8.150 nan 0.000 0.445 129 L N 0.207 121.371 121.223 -0.099 0.000 2.922 129 L HA 0.113 4.447 4.340 -0.009 0.000 0.244 129 L C 2.087 178.922 176.870 -0.060 0.000 1.324 129 L CA 0.022 54.803 54.840 -0.099 0.000 1.172 129 L CB -0.293 41.659 42.059 -0.177 0.000 1.545 129 L HN 0.421 nan 8.230 nan 0.000 0.438 130 A N 0.198 122.993 122.820 -0.041 0.000 2.019 130 A HA -0.103 4.211 4.320 -0.009 0.000 0.219 130 A C 2.289 179.862 177.584 -0.019 0.000 1.164 130 A CA 1.500 53.522 52.037 -0.025 0.000 0.644 130 A CB -0.508 18.481 19.000 -0.019 0.000 0.805 130 A HN 0.528 nan 8.150 nan 0.000 0.449 131 G N -0.777 108.010 108.800 -0.021 0.000 2.598 131 G HA2 0.199 4.153 3.960 -0.009 0.000 0.215 131 G HA3 0.199 4.153 3.960 -0.009 0.000 0.215 131 G C 0.529 175.422 174.900 -0.011 0.000 1.131 131 G CA 0.581 45.672 45.100 -0.014 0.000 0.785 131 G HN 0.278 nan 8.290 nan 0.000 0.539 132 V N 1.007 120.912 119.914 -0.014 0.000 2.479 132 V HA 0.086 4.200 4.120 -0.009 0.000 0.281 132 V C 1.334 177.422 176.094 -0.010 0.000 1.031 132 V CA 0.008 62.303 62.300 -0.008 0.000 1.038 132 V CB 1.361 33.182 31.823 -0.003 0.000 0.981 132 V HN 0.297 nan 8.190 nan 0.000 0.478 133 K N 2.760 123.152 120.400 -0.012 0.000 2.148 133 K HA -0.045 4.269 4.320 -0.009 0.000 0.204 133 K C 0.713 177.298 176.600 -0.025 0.000 1.050 133 K CA 1.072 57.349 56.287 -0.017 0.000 0.942 133 K CB 0.308 32.797 32.500 -0.017 0.000 0.724 133 K HN 0.778 nan 8.250 nan 0.000 0.446 134 E N 0.402 120.582 120.200 -0.033 0.000 2.274 134 E HA 0.203 4.548 4.350 -0.009 0.000 0.269 134 E C -1.787 174.784 176.600 -0.048 0.000 0.891 134 E CA -0.533 55.839 56.400 -0.047 0.000 0.784 134 E CB 1.825 31.483 29.700 -0.070 0.000 1.225 134 E HN -0.230 nan 8.360 nan 0.000 0.412 135 V N 4.798 124.688 119.914 -0.040 0.000 2.378 135 V HA 0.385 4.499 4.120 -0.009 0.000 0.288 135 V C -0.519 175.525 176.094 -0.084 0.000 1.016 135 V CA -0.789 61.483 62.300 -0.047 0.000 0.840 135 V CB 1.490 33.313 31.823 -0.000 0.000 0.994 135 V HN 0.533 nan 8.190 nan 0.000 0.431 136 V N 6.323 126.170 119.914 -0.111 0.000 2.384 136 V HA 0.466 4.581 4.120 -0.009 0.000 0.287 136 V C -0.332 175.671 176.094 -0.150 0.000 1.020 136 V CA -0.561 61.671 62.300 -0.114 0.000 0.850 136 V CB 1.688 33.449 31.823 -0.104 0.000 0.987 136 V HN 0.670 nan 8.190 nan 0.000 0.436 137 L N 5.348 126.479 121.223 -0.153 0.000 2.295 137 L HA 0.741 5.075 4.340 -0.009 0.000 0.285 137 L C 0.123 176.929 176.870 -0.107 0.000 1.035 137 L CA 0.680 55.408 54.840 -0.186 0.000 0.806 137 L CB 1.873 43.803 42.059 -0.216 0.000 1.214 137 L HN 0.719 nan 8.230 nan 0.000 0.426 138 T N 4.671 119.171 114.554 -0.089 0.000 2.812 138 T HA 0.862 5.207 4.350 -0.009 0.000 0.282 138 T C -0.728 173.978 174.700 0.010 0.000 0.990 138 T CA -0.411 61.671 62.100 -0.030 0.000 0.960 138 T CB 1.454 70.310 68.868 -0.020 0.000 0.948 138 T HN 0.809 nan 8.240 nan 0.000 0.438 139 A N 3.654 126.513 122.820 0.066 0.000 2.449 139 A HA 0.925 5.239 4.320 -0.009 0.000 0.302 139 A C -0.483 177.267 177.584 0.277 0.000 1.048 139 A CA -1.101 51.045 52.037 0.182 0.000 0.708 139 A CB 1.522 20.599 19.000 0.128 0.000 1.274 139 A HN 0.930 nan 8.150 nan 0.000 0.410 140 R N 1.927 122.616 120.500 0.315 0.000 2.668 140 R HA 0.690 5.025 4.340 -0.009 0.000 0.272 140 R C -1.913 174.338 176.300 -0.081 0.000 1.019 140 R CA -0.824 55.380 56.100 0.172 0.000 0.894 140 R CB 0.980 31.320 30.300 0.066 0.000 1.228 140 R HN 0.523 nan 8.270 nan 0.000 0.460 141 L N 3.292 124.330 121.223 -0.307 0.000 2.367 141 L HA 0.415 4.749 4.340 -0.009 0.000 0.275 141 L C 0.480 177.225 176.870 -0.209 0.000 1.129 141 L CA -0.640 53.932 54.840 -0.447 0.000 0.839 141 L CB 1.299 43.079 42.059 -0.465 0.000 1.133 141 L HN 0.609 nan 8.230 nan 0.000 0.453 142 V N 0.000 119.809 119.914 -0.176 0.000 2.409 142 V HA 0.000 4.114 4.120 -0.009 0.000 0.244 142 V CA 0.000 62.240 62.300 -0.100 0.000 1.235 142 V CB 0.000 31.786 31.823 -0.062 0.000 1.184 142 V HN 0.000 nan 8.190 nan 0.000 0.556