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 2qba_1_L DATA FIRST_RESID 2 DATA SEQUENCE RLNTLSPAEG SKKAGKRLGR GIGSGLGKTG GRGHKGQKSR SGGGVRRGFE DATA SEQUENCE GGQMPLYRRL PKFGFTSRKA AITAEIRLSD LAKVEGGVVD LNTLKAANII DATA SEQUENCE GIQIEFAKVI LAGEVTTPVT VRGLRVTKGA RAAIEAAGGK IEE 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.300 176.300 -0.000 0.000 0.893 2 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 2 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 3 L N 0.713 121.936 121.223 -0.000 0.000 2.367 3 L HA 0.130 4.470 4.340 0.000 0.000 0.215 3 L C 1.322 178.191 176.870 -0.000 0.000 1.197 3 L CA 1.114 55.954 54.840 -0.000 0.000 0.836 3 L CB -0.072 41.987 42.059 -0.000 0.000 1.242 3 L HN 0.497 nan 8.230 nan 0.000 0.553 4 N N -1.320 117.380 118.700 -0.000 0.000 3.826 4 N HA -0.394 4.346 4.740 0.000 0.000 0.217 4 N C 1.313 176.823 175.510 -0.000 0.000 0.197 4 N CA 1.774 54.824 53.050 -0.000 0.000 2.951 4 N CB -1.259 37.228 38.487 -0.000 0.000 1.282 4 N HN 0.913 nan 8.380 nan 0.000 0.338 5 T N 1.588 116.142 114.554 -0.000 0.000 2.701 5 T HA -0.247 4.104 4.350 0.000 0.000 0.265 5 T C 1.052 175.752 174.700 -0.000 0.000 1.032 5 T CA 2.025 64.125 62.100 -0.000 0.000 1.158 5 T CB -1.276 67.592 68.868 -0.000 0.000 0.854 5 T HN 0.524 nan 8.240 nan 0.000 0.463 6 L N 0.488 121.711 121.223 -0.000 0.000 2.360 6 L HA 0.680 5.020 4.340 0.000 0.000 0.276 6 L C -0.440 176.430 176.870 -0.000 0.000 1.121 6 L CA -0.779 54.061 54.840 -0.000 0.000 0.845 6 L CB 0.832 42.891 42.059 -0.000 0.000 1.143 6 L HN 0.010 nan 8.230 nan 0.000 0.452 7 S N 2.375 118.075 115.700 -0.000 0.000 2.638 7 S HA 0.726 5.196 4.470 0.000 0.000 0.302 7 S C -2.092 172.508 174.600 -0.000 0.000 1.096 7 S CA -0.908 57.292 58.200 -0.000 0.000 0.953 7 S CB 1.544 64.745 63.200 0.000 0.000 1.107 7 S HN 0.660 nan 8.310 nan 0.000 0.503 8 P HA 0.396 nan 4.420 nan 0.000 0.271 8 P C -0.304 176.996 177.300 0.000 0.000 1.244 8 P CA -0.396 62.704 63.100 -0.000 0.000 0.793 8 P CB 0.102 31.802 31.700 -0.000 0.000 0.984 9 A N 0.737 123.557 122.820 0.000 0.000 2.307 9 A HA 0.106 4.426 4.320 0.000 0.000 0.271 9 A C 0.393 177.977 177.584 0.000 0.000 1.188 9 A CA 0.148 52.186 52.037 0.000 0.000 0.810 9 A CB -0.308 18.692 19.000 0.000 0.000 1.123 9 A HN 0.520 nan 8.150 nan 0.000 0.509 10 E N -0.703 119.498 120.200 0.000 0.000 1.986 10 E HA 0.458 4.808 4.350 0.000 0.000 0.264 10 E C 0.553 177.153 176.600 0.001 0.000 1.023 10 E CA 0.779 57.179 56.400 0.001 0.000 0.834 10 E CB -0.199 29.501 29.700 0.001 0.000 1.111 10 E HN 1.243 nan 8.360 nan 0.000 0.417 11 G N 2.289 111.089 108.800 0.001 0.000 2.296 11 G HA2 -0.240 3.720 3.960 0.000 0.000 0.188 11 G HA3 -0.240 3.720 3.960 0.000 0.000 0.188 11 G C 1.416 176.316 174.900 0.001 0.000 1.000 11 G CA 0.166 45.267 45.100 0.001 0.000 0.672 11 G HN 0.388 nan 8.290 nan 0.000 0.483 12 S N 0.312 116.012 115.700 0.000 0.000 2.407 12 S HA -0.029 4.441 4.470 0.000 0.000 0.235 12 S C 0.962 175.562 174.600 0.000 0.000 1.036 12 S CA 1.364 59.564 58.200 0.000 0.000 1.013 12 S CB -0.077 63.123 63.200 0.000 0.000 0.820 12 S HN 0.450 nan 8.310 nan 0.000 0.476 13 K N 1.619 122.019 120.400 0.000 0.000 2.449 13 K HA 0.305 4.625 4.320 0.000 0.000 0.257 13 K C -0.647 175.953 176.600 0.000 0.000 0.989 13 K CA -0.327 55.960 56.287 0.000 0.000 0.916 13 K CB 1.320 33.820 32.500 -0.000 0.000 1.136 13 K HN -0.156 nan 8.250 nan 0.000 0.439 14 K N 2.539 122.939 120.400 0.000 0.000 2.997 14 K HA 0.207 4.527 4.320 0.000 0.000 0.249 14 K C 0.634 177.234 176.600 0.000 0.000 1.284 14 K CA -0.063 56.224 56.287 0.001 0.000 1.245 14 K CB -0.176 32.325 32.500 0.001 0.000 1.670 14 K HN 0.766 nan 8.250 nan 0.000 0.385 15 A N 0.726 123.546 122.820 0.000 0.000 5.236 15 A HA -0.240 4.080 4.320 0.000 0.000 0.362 15 A C 0.789 178.372 177.584 -0.000 0.000 1.578 15 A CA 1.592 53.629 52.037 0.000 0.000 0.710 15 A CB -1.602 17.398 19.000 0.000 0.000 1.528 15 A HN 0.767 nan 8.150 nan 0.000 0.421 16 G N -2.114 106.687 108.800 0.000 0.000 2.343 16 G HA2 0.577 4.537 3.960 0.000 0.000 0.298 16 G HA3 0.577 4.537 3.960 0.000 0.000 0.298 16 G C -0.487 174.413 174.900 -0.000 0.000 1.644 16 G CA 0.536 45.636 45.100 -0.000 0.000 0.958 16 G HN 1.688 nan 8.290 nan 0.000 0.702 17 K N -0.012 120.388 120.400 -0.000 0.000 2.185 17 K HA 0.502 4.822 4.320 0.000 0.000 0.245 17 K C 0.476 177.075 176.600 -0.001 0.000 1.035 17 K CA 0.054 56.340 56.287 -0.001 0.000 0.847 17 K CB 0.849 33.349 32.500 -0.001 0.000 1.056 17 K HN 0.527 nan 8.250 nan 0.000 0.518 18 R N -0.798 119.701 120.500 -0.002 0.000 4.109 18 R HA 0.169 4.509 4.340 0.000 0.000 0.101 18 R C -0.507 175.791 176.300 -0.004 0.000 0.690 18 R CA 0.020 56.119 56.100 -0.003 0.000 1.473 18 R CB -0.487 29.811 30.300 -0.002 0.000 1.608 18 R HN 0.604 nan 8.270 nan 0.000 0.431 19 L N 0.128 121.349 121.223 -0.004 0.000 0.596 19 L HA -0.166 4.174 4.340 0.000 0.000 0.356 19 L C 0.572 177.438 176.870 -0.008 0.000 1.005 19 L CA 1.155 55.991 54.840 -0.007 0.000 1.223 19 L CB -1.069 40.985 42.059 -0.009 0.000 0.021 19 L HN 0.636 nan 8.230 nan 0.000 0.096 20 G N 1.041 109.835 108.800 -0.010 0.000 2.366 20 G HA2 -0.276 3.684 3.960 0.000 0.000 0.299 20 G HA3 -0.276 3.684 3.960 0.000 0.000 0.299 20 G C 0.619 175.515 174.900 -0.007 0.000 1.020 20 G CA 0.614 45.708 45.100 -0.010 0.000 1.026 20 G HN 0.674 nan 8.290 nan 0.000 0.512 21 R N -0.464 120.033 120.500 -0.004 0.000 2.590 21 R HA 0.469 4.809 4.340 0.000 0.000 0.410 21 R C 0.927 177.226 176.300 -0.001 0.000 1.010 21 R CA 0.374 56.472 56.100 -0.003 0.000 1.155 21 R CB 0.418 30.716 30.300 -0.002 0.000 1.455 21 R HN 1.802 nan 8.270 nan 0.000 0.567 22 G N 0.380 109.180 108.800 -0.001 0.000 2.484 22 G HA2 -0.123 3.837 3.960 0.000 0.000 0.685 22 G HA3 -0.123 3.837 3.960 0.000 0.000 0.685 22 G C 0.650 175.552 174.900 0.002 0.000 1.294 22 G CA -0.723 44.377 45.100 0.001 0.000 0.879 22 G HN 0.007 nan 8.290 nan 0.000 0.646 23 I N 1.232 121.805 120.570 0.004 0.000 2.264 23 I HA -0.115 4.055 4.170 0.000 0.000 0.248 23 I C 2.950 179.070 176.117 0.006 0.000 1.111 23 I CA 1.986 63.290 61.300 0.007 0.000 1.382 23 I CB -0.431 37.574 38.000 0.008 0.000 1.060 23 I HN 0.745 nan 8.210 nan 0.000 0.418 24 G N 0.972 109.775 108.800 0.004 0.000 2.446 24 G HA2 -0.325 3.635 3.960 0.000 0.000 0.217 24 G HA3 -0.325 3.635 3.960 0.000 0.000 0.217 24 G C 1.739 176.641 174.900 0.004 0.000 1.168 24 G CA 1.159 46.262 45.100 0.004 0.000 0.771 24 G HN 0.528 nan 8.290 nan 0.000 0.551 25 S N 0.145 115.847 115.700 0.003 0.000 2.528 25 S HA 0.188 4.659 4.470 0.000 0.000 0.244 25 S C 2.085 176.687 174.600 0.003 0.000 0.982 25 S CA 1.179 59.380 58.200 0.002 0.000 0.953 25 S CB -0.621 62.580 63.200 0.001 0.000 0.754 25 S HN 1.739 nan 8.310 nan 0.000 0.529 26 G N 0.668 109.470 108.800 0.005 0.000 2.168 26 G HA2 -0.250 3.710 3.960 0.000 0.000 0.263 26 G HA3 -0.250 3.710 3.960 0.000 0.000 0.263 26 G C 0.161 175.065 174.900 0.006 0.000 0.977 26 G CA 0.569 45.673 45.100 0.006 0.000 0.659 26 G HN 0.704 nan 8.290 nan 0.000 0.533 27 L N 0.550 121.775 121.223 0.003 0.000 2.861 27 L HA 0.486 4.826 4.340 0.000 0.000 0.290 27 L C 1.608 178.476 176.870 -0.003 0.000 1.346 27 L CA -0.358 54.482 54.840 0.000 0.000 0.779 27 L CB 0.271 42.330 42.059 -0.001 0.000 1.143 27 L HN 0.235 nan 8.230 nan 0.000 0.548 28 G N 1.121 109.921 108.800 -0.001 0.000 2.679 28 G HA2 -0.018 3.942 3.960 0.000 0.000 0.158 28 G HA3 -0.018 3.942 3.960 0.000 0.000 0.158 28 G C 0.365 175.257 174.900 -0.013 0.000 1.702 28 G CA -0.282 44.816 45.100 -0.003 0.000 1.041 28 G HN 0.514 nan 8.290 nan 0.000 0.507 29 K N -1.209 119.181 120.400 -0.016 0.000 2.393 29 K HA 0.150 4.470 4.320 0.000 0.000 0.264 29 K C 1.231 177.795 176.600 -0.060 0.000 0.979 29 K CA 1.348 57.615 56.287 -0.034 0.000 0.893 29 K CB -0.099 32.382 32.500 -0.032 0.000 0.967 29 K HN 1.191 nan 8.250 nan 0.000 0.521 30 T N -2.853 111.646 114.554 -0.092 0.000 12.278 30 T HA -0.310 4.040 4.350 0.000 0.000 0.418 30 T C 1.171 175.830 174.700 -0.068 0.000 1.446 30 T CA 2.481 64.508 62.100 -0.122 0.000 2.394 30 T CB -2.575 66.174 68.868 -0.199 0.000 2.852 30 T HN 2.407 nan 8.240 nan 0.000 0.835 31 G N 1.862 110.634 108.800 -0.046 0.000 2.452 31 G HA2 0.395 4.355 3.960 0.000 0.000 0.275 31 G HA3 0.395 4.355 3.960 0.000 0.000 0.275 31 G C 1.454 176.342 174.900 -0.019 0.000 1.131 31 G CA 0.559 45.643 45.100 -0.026 0.000 1.031 31 G HN 2.562 nan 8.290 nan 0.000 0.511 32 G N 0.146 108.938 108.800 -0.013 0.000 2.390 32 G HA2 -0.118 3.842 3.960 0.000 0.000 0.299 32 G HA3 -0.118 3.842 3.960 0.000 0.000 0.299 32 G C 0.904 175.802 174.900 -0.003 0.000 1.002 32 G CA 1.274 46.373 45.100 -0.002 0.000 0.979 32 G HN 2.108 nan 8.290 nan 0.000 0.513 33 R N -0.754 119.738 120.500 -0.012 0.000 2.549 33 R HA 0.519 4.859 4.340 0.000 0.000 0.399 33 R C 1.028 177.325 176.300 -0.004 0.000 0.964 33 R CA 0.373 56.468 56.100 -0.008 0.000 1.173 33 R CB 0.077 30.368 30.300 -0.016 0.000 1.535 33 R HN 1.752 nan 8.270 nan 0.000 0.551 34 G N 1.337 110.140 108.800 0.006 0.000 2.782 34 G HA2 -0.286 3.674 3.960 0.000 0.000 0.228 34 G HA3 -0.286 3.674 3.960 0.000 0.000 0.228 34 G C -1.412 173.487 174.900 -0.002 0.000 1.372 34 G CA -0.438 44.693 45.100 0.052 0.000 0.862 34 G HN 0.498 nan 8.290 nan 0.000 0.547 35 H N 1.634 120.707 119.070 0.006 0.000 2.519 35 H HA 0.576 5.132 4.556 0.000 0.000 0.316 35 H C 0.883 176.216 175.328 0.007 0.000 1.065 35 H CA 0.442 56.494 56.048 0.006 0.000 1.264 35 H CB 0.982 30.747 29.762 0.005 0.000 1.413 35 H HN 0.869 nan 8.280 nan 0.000 0.465 36 K N 1.404 121.842 120.400 0.063 0.000 1.497 36 K HA -0.118 4.202 4.320 0.000 0.000 0.694 36 K C 0.277 176.901 176.600 0.041 0.000 1.790 36 K CA 0.847 57.162 56.287 0.047 0.000 1.194 36 K CB -0.716 31.823 32.500 0.064 0.000 2.108 36 K HN 1.124 nan 8.250 nan 0.000 0.560 37 G N -0.176 108.645 108.800 0.034 0.000 2.629 37 G HA2 -0.182 3.778 3.960 0.000 0.000 0.686 37 G HA3 -0.182 3.778 3.960 0.000 0.000 0.686 37 G C 0.121 175.037 174.900 0.028 0.000 1.232 37 G CA 0.516 45.635 45.100 0.032 0.000 0.803 37 G HN 0.715 nan 8.290 nan 0.000 0.638 38 Q N -0.102 119.717 119.800 0.032 0.000 2.170 38 Q HA -0.101 4.239 4.340 0.000 0.000 0.203 38 Q C 2.434 178.452 176.000 0.030 0.000 0.976 38 Q CA 1.594 57.417 55.803 0.033 0.000 0.858 38 Q CB -0.158 28.608 28.738 0.047 0.000 0.907 38 Q HN 0.508 nan 8.270 nan 0.000 0.433 39 K N 0.746 121.165 120.400 0.032 0.000 2.218 39 K HA -0.100 4.220 4.320 0.000 0.000 0.205 39 K C 1.536 178.146 176.600 0.017 0.000 1.046 39 K CA 1.011 57.314 56.287 0.027 0.000 0.933 39 K CB -0.303 32.214 32.500 0.028 0.000 0.728 39 K HN 0.311 nan 8.250 nan 0.000 0.454 40 S N -0.153 115.555 115.700 0.012 0.000 2.623 40 S HA 0.425 4.895 4.470 0.000 0.000 0.278 40 S C -0.555 174.046 174.600 0.001 0.000 1.148 40 S CA -0.721 57.480 58.200 0.001 0.000 1.028 40 S CB 1.260 64.455 63.200 -0.009 0.000 1.145 40 S HN 0.304 nan 8.310 nan 0.000 0.523 41 R N -0.230 120.266 120.500 -0.007 0.000 1.082 41 R HA -0.096 4.244 4.340 0.000 0.000 0.424 41 R C -0.143 176.155 176.300 -0.003 0.000 1.359 41 R CA 0.503 56.600 56.100 -0.005 0.000 1.252 41 R CB -2.015 28.285 30.300 -0.000 0.000 3.555 41 R HN 1.211 nan 8.270 nan 0.000 0.502 42 S N 1.439 117.136 115.700 -0.005 0.000 2.554 42 S HA 0.279 4.749 4.470 0.000 0.000 0.290 42 S C 1.574 176.172 174.600 -0.003 0.000 1.309 42 S CA 0.480 58.677 58.200 -0.004 0.000 1.047 42 S CB 1.352 64.549 63.200 -0.005 0.000 0.828 42 S HN 1.842 nan 8.310 nan 0.000 0.509 43 G N 2.171 110.970 108.800 -0.002 0.000 2.196 43 G HA2 -0.167 3.793 3.960 0.000 0.000 0.268 43 G HA3 -0.167 3.793 3.960 0.000 0.000 0.268 43 G C 0.745 175.646 174.900 0.001 0.000 0.975 43 G CA 0.456 45.555 45.100 -0.003 0.000 0.648 43 G HN 1.523 nan 8.290 nan 0.000 0.538 44 G N -0.576 108.227 108.800 0.004 0.000 2.647 44 G HA2 0.642 4.602 3.960 0.000 0.000 0.271 44 G HA3 0.642 4.602 3.960 0.000 0.000 0.271 44 G C 1.028 175.938 174.900 0.016 0.000 1.300 44 G CA 1.245 46.351 45.100 0.011 0.000 0.997 44 G HN 2.104 nan 8.290 nan 0.000 0.533 45 G N -2.780 106.037 108.800 0.028 0.000 2.719 45 G HA2 0.309 4.269 3.960 0.000 0.000 0.686 45 G HA3 0.309 4.269 3.960 0.000 0.000 0.686 45 G C -0.206 174.725 174.900 0.051 0.000 1.201 45 G CA -0.039 45.085 45.100 0.039 0.000 0.768 45 G HN 1.940 nan 8.290 nan 0.000 0.629 46 V N -0.107 119.860 119.914 0.089 0.000 3.134 46 V HA 0.908 5.028 4.120 0.000 0.000 0.313 46 V C 1.314 177.458 176.094 0.084 0.000 1.069 46 V CA -0.046 62.330 62.300 0.127 0.000 1.048 46 V CB 1.241 33.257 31.823 0.322 0.000 1.119 46 V HN 1.602 nan 8.190 nan 0.000 0.461 47 R N 1.169 121.681 120.500 0.020 0.000 2.995 47 R HA 0.274 4.614 4.340 0.000 0.000 0.287 47 R C 0.233 176.585 176.300 0.085 0.000 1.168 47 R CA -0.368 55.729 56.100 -0.004 0.000 1.183 47 R CB 0.281 30.514 30.300 -0.113 0.000 1.157 47 R HN 0.766 nan 8.270 nan 0.000 0.577 48 R N -0.733 119.798 120.500 0.051 0.000 2.390 48 R HA 0.223 4.563 4.340 0.000 0.000 0.291 48 R C 0.218 176.584 176.300 0.111 0.000 1.070 48 R CA 1.084 57.218 56.100 0.056 0.000 1.014 48 R CB 0.945 31.242 30.300 -0.006 0.000 1.007 48 R HN 0.939 nan 8.270 nan 0.000 0.466 49 G N 3.669 112.548 108.800 0.131 0.000 2.283 49 G HA2 -0.317 3.643 3.960 0.000 0.000 0.280 49 G HA3 -0.317 3.643 3.960 0.000 0.000 0.280 49 G C -0.061 175.060 174.900 0.369 0.000 1.029 49 G CA 0.259 45.486 45.100 0.212 0.000 0.840 49 G HN 0.678 nan 8.290 nan 0.000 0.505 50 F N 1.128 121.147 119.950 0.115 0.000 2.605 50 F HA 0.406 4.933 4.527 0.000 0.000 0.352 50 F C 0.981 176.817 175.800 0.061 0.000 1.236 50 F CA -0.922 57.134 58.000 0.093 0.000 1.267 50 F CB 0.187 39.223 39.000 0.061 0.000 1.632 50 F HN 0.240 nan 8.300 nan 0.000 0.639 51 E N 4.859 125.032 120.200 -0.046 0.000 2.175 51 E HA 0.128 4.478 4.350 0.000 0.000 0.247 51 E C 1.301 177.650 176.600 -0.418 0.000 1.259 51 E CA 0.898 57.196 56.400 -0.170 0.000 0.969 51 E CB -0.109 29.544 29.700 -0.078 0.000 1.051 51 E HN 0.975 nan 8.360 nan 0.000 0.448 52 G N 3.756 112.259 108.800 -0.495 0.000 2.704 52 G HA2 -0.421 3.539 3.960 0.000 0.000 0.344 52 G HA3 -0.421 3.539 3.960 0.000 0.000 0.344 52 G C 0.837 175.206 174.900 -0.884 0.000 1.200 52 G CA 0.394 45.175 45.100 -0.532 0.000 0.962 52 G HN 0.771 nan 8.290 nan 0.000 0.552 53 G N -0.377 108.147 108.800 -0.459 0.000 2.626 53 G HA2 0.475 4.435 3.960 0.000 0.000 0.193 53 G HA3 0.475 4.435 3.960 0.000 0.000 0.193 53 G C 0.848 175.684 174.900 -0.107 0.000 1.195 53 G CA 1.167 46.109 45.100 -0.263 0.000 0.864 53 G HN 1.066 nan 8.290 nan 0.000 0.790 54 Q N -0.283 119.440 119.800 -0.127 0.000 2.870 54 Q HA 0.424 4.764 4.340 0.000 0.000 0.189 54 Q C 0.199 176.163 176.000 -0.061 0.000 1.161 54 Q CA -0.333 55.426 55.803 -0.073 0.000 1.248 54 Q CB 0.330 29.023 28.738 -0.075 0.000 1.302 54 Q HN 0.111 nan 8.270 nan 0.000 0.693 55 M N 1.601 121.164 119.600 -0.062 0.000 2.143 55 M HA 0.281 4.761 4.480 0.000 0.000 0.348 55 M C -2.369 173.858 176.300 -0.120 0.000 1.375 55 M CA -1.938 53.313 55.300 -0.082 0.000 1.124 55 M CB 0.990 33.545 32.600 -0.075 0.000 1.669 55 M HN 0.331 nan 8.290 nan 0.000 0.469 56 P HA -0.087 nan 4.420 nan 0.000 0.269 56 P C 0.437 177.600 177.300 -0.228 0.000 1.211 56 P CA -0.219 62.742 63.100 -0.232 0.000 0.781 56 P CB 0.452 31.837 31.700 -0.525 0.000 0.877 57 L N 3.567 124.747 121.223 -0.073 0.000 2.083 57 L HA -0.148 4.192 4.340 0.000 0.000 0.209 57 L C 1.553 178.426 176.870 0.004 0.000 1.083 57 L CA 1.696 56.532 54.840 -0.007 0.000 0.752 57 L CB -1.687 40.411 42.059 0.065 0.000 0.899 57 L HN 0.459 nan 8.230 nan 0.000 0.433 58 Y N -2.202 118.107 120.300 0.015 0.000 2.487 58 Y HA 0.291 4.841 4.550 0.000 0.000 0.339 58 Y C 1.608 177.510 175.900 0.003 0.000 1.191 58 Y CA -0.215 57.888 58.100 0.005 0.000 1.279 58 Y CB -0.520 37.943 38.460 0.005 0.000 1.122 58 Y HN 0.030 nan 8.280 nan 0.000 0.500 59 R N 0.692 121.020 120.500 -0.287 0.000 2.756 59 R HA 0.148 4.488 4.340 0.000 0.000 0.170 59 R C 1.751 177.983 176.300 -0.113 0.000 0.800 59 R CA 0.576 56.526 56.100 -0.249 0.000 1.052 59 R CB -0.219 29.858 30.300 -0.373 0.000 1.437 59 R HN 0.413 nan 8.270 nan 0.000 0.607 60 R N 1.382 121.823 120.500 -0.099 0.000 2.343 60 R HA 0.131 4.471 4.340 0.000 0.000 0.202 60 R C -0.448 175.842 176.300 -0.017 0.000 1.023 60 R CA 0.454 56.525 56.100 -0.049 0.000 1.084 60 R CB -0.258 30.015 30.300 -0.044 0.000 0.956 60 R HN -0.101 nan 8.270 nan 0.000 0.478 61 L N 1.961 123.179 121.223 -0.009 0.000 2.349 61 L HA 0.455 4.795 4.340 0.000 0.000 0.278 61 L C -2.159 174.724 176.870 0.022 0.000 0.996 61 L CA -2.201 52.653 54.840 0.023 0.000 0.825 61 L CB 1.700 43.786 42.059 0.045 0.000 1.243 61 L HN -0.067 nan 8.230 nan 0.000 0.412 62 P HA 0.145 nan 4.420 nan 0.000 0.269 62 P C -1.111 176.195 177.300 0.010 0.000 1.211 62 P CA -0.260 62.863 63.100 0.038 0.000 0.781 62 P CB 0.305 32.047 31.700 0.071 0.000 0.877 63 K N 1.563 121.945 120.400 -0.030 0.000 2.307 63 K HA 0.405 4.725 4.320 0.000 0.000 0.263 63 K C -0.641 175.907 176.600 -0.086 0.000 0.973 63 K CA -0.567 55.620 56.287 -0.167 0.000 0.846 63 K CB 0.679 33.102 32.500 -0.129 0.000 1.100 63 K HN 0.331 nan 8.250 nan 0.000 0.438 64 F N 0.253 120.232 119.950 0.049 0.000 2.987 64 F HA 0.376 4.903 4.527 0.000 0.000 0.302 64 F C 0.569 176.421 175.800 0.086 0.000 1.221 64 F CA -1.298 56.733 58.000 0.052 0.000 1.307 64 F CB -0.252 38.775 39.000 0.045 0.000 1.108 64 F HN 0.628 nan 8.300 nan 0.000 0.521 65 G N 0.990 109.823 108.800 0.054 0.000 2.562 65 G HA2 0.267 4.227 3.960 0.000 0.000 0.233 65 G HA3 0.267 4.227 3.960 0.000 0.000 0.233 65 G C -1.366 173.717 174.900 0.306 0.000 1.266 65 G CA 0.224 45.390 45.100 0.110 0.000 0.852 65 G HN 0.603 nan 8.290 nan 0.000 0.581 66 F N 0.068 120.055 119.950 0.062 0.000 2.584 66 F HA 0.253 4.780 4.527 0.000 0.000 0.294 66 F C -0.358 175.479 175.800 0.061 0.000 0.954 66 F CA -0.482 57.557 58.000 0.064 0.000 0.963 66 F CB 0.022 39.071 39.000 0.081 0.000 1.295 66 F HN 0.877 nan 8.300 nan 0.000 0.560 67 T N 2.045 116.283 114.554 -0.526 0.000 2.824 67 T HA 0.486 4.836 4.350 0.000 0.000 0.282 67 T C 0.953 175.269 174.700 -0.640 0.000 0.993 67 T CA -0.078 61.764 62.100 -0.430 0.000 0.967 67 T CB 1.597 70.343 68.868 -0.203 0.000 0.960 67 T HN 1.016 nan 8.240 nan 0.000 0.441 68 S N 2.833 118.280 115.700 -0.422 0.000 2.380 68 S HA -0.324 4.146 4.470 0.000 0.000 0.229 68 S C 1.656 176.130 174.600 -0.211 0.000 1.050 68 S CA 1.303 59.328 58.200 -0.291 0.000 1.100 68 S CB -0.799 62.333 63.200 -0.113 0.000 0.984 68 S HN 0.867 nan 8.310 nan 0.000 0.434 69 R N 0.570 120.979 120.500 -0.151 0.000 4.000 69 R HA -0.185 4.155 4.340 0.000 0.000 0.362 69 R C 0.879 177.152 176.300 -0.044 0.000 1.183 69 R CA 1.691 57.736 56.100 -0.092 0.000 1.011 69 R CB -1.606 28.637 30.300 -0.096 0.000 1.501 69 R HN 0.823 nan 8.270 nan 0.000 0.553 70 K N -2.355 118.029 120.400 -0.027 0.000 2.868 70 K HA 0.261 4.581 4.320 0.000 0.000 0.197 70 K C 1.471 178.096 176.600 0.041 0.000 1.543 70 K CA 0.510 56.816 56.287 0.031 0.000 1.212 70 K CB -0.222 32.330 32.500 0.087 0.000 1.840 70 K HN 0.035 nan 8.250 nan 0.000 0.571 71 A N 1.387 124.226 122.820 0.031 0.000 2.131 71 A HA -0.026 4.294 4.320 0.000 0.000 0.220 71 A C 2.102 179.692 177.584 0.009 0.000 1.158 71 A CA 1.753 53.813 52.037 0.039 0.000 0.665 71 A CB -0.656 18.358 19.000 0.023 0.000 0.795 71 A HN 0.457 nan 8.150 nan 0.000 0.460 72 A N 0.385 123.195 122.820 -0.017 0.000 2.019 72 A HA -0.005 4.315 4.320 0.000 0.000 0.219 72 A C 1.879 179.437 177.584 -0.042 0.000 1.164 72 A CA 1.355 53.373 52.037 -0.031 0.000 0.644 72 A CB -0.620 18.355 19.000 -0.042 0.000 0.805 72 A HN 1.080 nan 8.150 nan 0.000 0.449 73 I N -4.603 115.931 120.570 -0.060 0.000 3.976 73 I HA 0.240 4.410 4.170 0.000 0.000 0.337 73 I C -0.171 175.882 176.117 -0.107 0.000 1.359 73 I CA -0.091 61.139 61.300 -0.117 0.000 1.098 73 I CB 0.274 38.148 38.000 -0.210 0.000 1.027 73 I HN -0.107 nan 8.210 nan 0.000 0.394 74 T N 2.545 117.094 114.554 -0.010 0.000 2.799 74 T HA 0.722 5.072 4.350 0.000 0.000 0.286 74 T C 0.271 174.994 174.700 0.038 0.000 0.973 74 T CA -0.240 61.900 62.100 0.066 0.000 1.035 74 T CB 1.634 70.581 68.868 0.132 0.000 0.932 74 T HN 0.437 nan 8.240 nan 0.000 0.469 75 A N 2.551 125.399 122.820 0.045 0.000 2.326 75 A HA 0.770 5.090 4.320 0.000 0.000 0.303 75 A C -0.046 177.559 177.584 0.036 0.000 1.164 75 A CA -0.640 51.414 52.037 0.029 0.000 0.929 75 A CB 0.816 19.828 19.000 0.019 0.000 1.363 75 A HN 0.781 nan 8.150 nan 0.000 0.498 76 E N 0.356 120.571 120.200 0.025 0.000 2.908 76 E HA 0.359 4.709 4.350 0.000 0.000 0.291 76 E C -1.434 175.177 176.600 0.018 0.000 1.154 76 E CA -0.258 56.156 56.400 0.023 0.000 0.784 76 E CB 0.386 30.097 29.700 0.019 0.000 1.500 76 E HN 0.552 nan 8.360 nan 0.000 0.382 77 I N 2.490 123.072 120.570 0.019 0.000 2.892 77 I HA 0.064 4.234 4.170 0.000 0.000 0.287 77 I C 0.576 176.701 176.117 0.013 0.000 1.205 77 I CA 0.619 61.928 61.300 0.015 0.000 1.409 77 I CB 0.461 38.471 38.000 0.016 0.000 1.367 77 I HN 0.385 nan 8.210 nan 0.000 0.597 78 R N 5.092 125.598 120.500 0.010 0.000 2.854 78 R HA 0.428 4.768 4.340 0.000 0.000 0.271 78 R C 0.583 176.887 176.300 0.007 0.000 0.996 78 R CA -0.952 55.153 56.100 0.008 0.000 0.961 78 R CB 1.047 31.351 30.300 0.007 0.000 1.182 78 R HN 0.530 nan 8.270 nan 0.000 0.479 79 L N 0.862 122.089 121.223 0.007 0.000 2.046 79 L HA -0.233 4.107 4.340 0.000 0.000 0.208 79 L C 2.306 179.179 176.870 0.005 0.000 1.077 79 L CA 2.010 56.853 54.840 0.006 0.000 0.747 79 L CB -0.427 41.635 42.059 0.005 0.000 0.896 79 L HN 0.829 nan 8.230 nan 0.000 0.432 80 S N -1.093 114.610 115.700 0.005 0.000 2.423 80 S HA -0.165 4.305 4.470 0.000 0.000 0.238 80 S C 0.860 175.463 174.600 0.004 0.000 1.028 80 S CA 1.011 59.213 58.200 0.004 0.000 1.000 80 S CB -0.670 62.532 63.200 0.004 0.000 0.797 80 S HN 0.392 nan 8.310 nan 0.000 0.487 81 D N 1.396 121.798 120.400 0.005 0.000 2.249 81 D HA 0.411 5.051 4.640 0.000 0.000 0.269 81 D C 1.622 177.925 176.300 0.005 0.000 1.220 81 D CA 0.235 54.238 54.000 0.005 0.000 1.016 81 D CB -0.150 40.653 40.800 0.006 0.000 1.133 81 D HN 0.258 nan 8.370 nan 0.000 0.533 82 L N -1.236 119.990 121.223 0.005 0.000 3.417 82 L HA -0.352 3.988 4.340 0.000 0.000 0.368 82 L C 1.726 178.599 176.870 0.004 0.000 0.810 82 L CA 1.815 56.658 54.840 0.005 0.000 3.108 82 L CB -1.567 40.496 42.059 0.006 0.000 0.687 82 L HN 0.475 nan 8.230 nan 0.000 0.756 83 A N 0.106 122.929 122.820 0.004 0.000 2.248 83 A HA -0.031 4.289 4.320 0.000 0.000 0.210 83 A C 1.469 179.054 177.584 0.003 0.000 1.174 83 A CA 1.639 53.678 52.037 0.003 0.000 0.750 83 A CB -0.439 18.562 19.000 0.003 0.000 0.780 83 A HN 0.678 nan 8.150 nan 0.000 0.478 84 K N -1.508 118.893 120.400 0.003 0.000 2.533 84 K HA 0.286 4.606 4.320 0.000 0.000 0.202 84 K C 0.294 176.895 176.600 0.002 0.000 1.096 84 K CA 0.051 56.340 56.287 0.002 0.000 1.056 84 K CB 0.031 32.532 32.500 0.002 0.000 0.890 84 K HN 0.018 nan 8.250 nan 0.000 0.552 85 V N 2.467 122.383 119.914 0.003 0.000 3.611 85 V HA -0.052 4.068 4.120 0.000 0.000 0.281 85 V C -0.319 175.777 176.094 0.003 0.000 1.247 85 V CA 0.787 63.089 62.300 0.003 0.000 1.198 85 V CB -1.578 30.248 31.823 0.005 0.000 0.977 85 V HN 0.670 nan 8.190 nan 0.000 0.445 86 E N 0.049 120.250 120.200 0.002 0.000 5.642 86 E HA 0.024 4.374 4.350 0.000 0.000 0.186 86 E C 0.348 176.949 176.600 0.002 0.000 1.588 86 E CA 1.283 57.684 56.400 0.002 0.000 1.263 86 E CB -1.230 28.471 29.700 0.001 0.000 1.005 86 E HN 1.387 nan 8.360 nan 0.000 0.322 87 G N 2.093 110.894 108.800 0.002 0.000 2.531 87 G HA2 -0.014 3.946 3.960 0.000 0.000 0.274 87 G HA3 -0.014 3.946 3.960 0.000 0.000 0.274 87 G C 0.789 175.690 174.900 0.003 0.000 1.159 87 G CA 0.606 45.707 45.100 0.002 0.000 0.969 87 G HN 1.582 nan 8.290 nan 0.000 0.554 88 G N -2.117 106.685 108.800 0.003 0.000 2.990 88 G HA2 0.661 4.621 3.960 0.000 0.000 0.208 88 G HA3 0.661 4.621 3.960 0.000 0.000 0.208 88 G C 0.781 175.683 174.900 0.004 0.000 1.334 88 G CA 0.831 45.934 45.100 0.004 0.000 1.024 88 G HN 2.368 nan 8.290 nan 0.000 0.574 89 V N -1.034 118.883 119.914 0.005 0.000 4.591 89 V HA -0.185 3.935 4.120 0.000 0.000 0.449 89 V C -0.005 176.093 176.094 0.007 0.000 0.685 89 V CA 0.217 62.520 62.300 0.006 0.000 1.751 89 V CB -0.706 31.121 31.823 0.006 0.000 2.089 89 V HN 0.795 nan 8.190 nan 0.000 0.491 90 V N 7.890 127.809 119.914 0.008 0.000 2.055 90 V HA 0.202 4.322 4.120 0.000 0.000 0.248 90 V C 0.922 177.024 176.094 0.012 0.000 1.476 90 V CA 0.329 62.635 62.300 0.010 0.000 1.417 90 V CB 0.257 32.087 31.823 0.011 0.000 1.465 90 V HN 0.940 nan 8.190 nan 0.000 0.502 91 D N 1.656 122.063 120.400 0.012 0.000 2.362 91 D HA 0.052 4.692 4.640 0.000 0.000 0.238 91 D C 1.482 177.793 176.300 0.018 0.000 1.212 91 D CA -0.079 53.930 54.000 0.014 0.000 0.902 91 D CB 1.186 41.992 40.800 0.011 0.000 1.180 91 D HN 0.305 nan 8.370 nan 0.000 0.445 92 L N 1.286 122.522 121.223 0.023 0.000 1.997 92 L HA -0.230 4.110 4.340 0.000 0.000 0.216 92 L C 1.680 178.561 176.870 0.018 0.000 1.074 92 L CA 1.235 56.093 54.840 0.030 0.000 0.763 92 L CB -1.000 41.080 42.059 0.036 0.000 0.890 92 L HN 0.363 nan 8.230 nan 0.000 0.434 93 N N -0.347 118.359 118.700 0.011 0.000 2.226 93 N HA 0.051 4.791 4.740 0.000 0.000 0.250 93 N C 0.922 176.434 175.510 0.004 0.000 1.276 93 N CA 0.668 53.720 53.050 0.003 0.000 0.924 93 N CB -0.567 37.920 38.487 0.000 0.000 1.162 93 N HN 0.207 nan 8.380 nan 0.000 0.416 94 T N 0.945 115.500 114.554 0.002 0.000 12.996 94 T HA -0.257 4.093 4.350 0.000 0.000 0.419 94 T C 1.689 176.390 174.700 0.001 0.000 1.441 94 T CA 2.243 64.344 62.100 0.002 0.000 2.368 94 T CB -1.503 67.368 68.868 0.005 0.000 2.821 94 T HN 0.367 nan 8.240 nan 0.000 0.685 95 L N 1.751 122.976 121.223 0.003 0.000 2.081 95 L HA -0.135 4.205 4.340 0.000 0.000 0.212 95 L C 2.557 179.426 176.870 -0.001 0.000 1.080 95 L CA 2.267 57.109 54.840 0.002 0.000 0.754 95 L CB -0.622 41.440 42.059 0.005 0.000 0.893 95 L HN 0.386 nan 8.230 nan 0.000 0.433 96 K N 0.186 120.584 120.400 -0.003 0.000 2.057 96 K HA -0.065 4.255 4.320 0.000 0.000 0.207 96 K C 1.902 178.498 176.600 -0.007 0.000 1.049 96 K CA 1.399 57.681 56.287 -0.007 0.000 0.931 96 K CB -0.356 32.137 32.500 -0.011 0.000 0.714 96 K HN 0.328 nan 8.250 nan 0.000 0.440 97 A N 0.355 123.172 122.820 -0.005 0.000 2.276 97 A HA 0.270 4.590 4.320 0.000 0.000 0.212 97 A C 1.364 178.946 177.584 -0.003 0.000 1.230 97 A CA 0.650 52.684 52.037 -0.004 0.000 0.844 97 A CB -0.115 18.883 19.000 -0.003 0.000 0.860 97 A HN 0.274 nan 8.150 nan 0.000 0.486 98 A N -0.872 121.947 122.820 -0.002 0.000 2.603 98 A HA 0.452 4.772 4.320 0.000 0.000 0.277 98 A C 0.384 177.967 177.584 -0.002 0.000 1.158 98 A CA -0.230 51.806 52.037 -0.001 0.000 0.962 98 A CB -0.326 18.674 19.000 0.000 0.000 1.189 98 A HN 0.362 nan 8.150 nan 0.000 0.552 99 N N -0.497 118.201 118.700 -0.003 0.000 2.641 99 N HA -0.168 4.572 4.740 0.000 0.000 0.267 99 N C -0.181 175.328 175.510 -0.003 0.000 1.087 99 N CA 1.126 54.174 53.050 -0.004 0.000 0.731 99 N CB -0.992 37.493 38.487 -0.004 0.000 0.886 99 N HN 0.703 nan 8.380 nan 0.000 0.547 100 I N -0.831 119.737 120.570 -0.003 0.000 3.866 100 I HA 0.122 4.292 4.170 0.000 0.000 0.369 100 I C -0.415 175.701 176.117 -0.001 0.000 1.164 100 I CA -0.100 61.199 61.300 -0.001 0.000 1.073 100 I CB 0.046 38.046 38.000 0.001 0.000 2.519 100 I HN 0.179 nan 8.210 nan 0.000 0.797 101 I N 0.507 121.075 120.570 -0.004 0.000 3.357 101 I HA 0.519 4.689 4.170 0.000 0.000 0.267 101 I C 0.691 176.800 176.117 -0.013 0.000 1.061 101 I CA 0.913 62.210 61.300 -0.006 0.000 1.727 101 I CB 0.493 38.490 38.000 -0.005 0.000 1.756 101 I HN 0.108 nan 8.210 nan 0.000 0.402 102 G N 1.404 110.193 108.800 -0.017 0.000 2.542 102 G HA2 0.076 4.036 3.960 0.000 0.000 0.391 102 G HA3 0.076 4.036 3.960 0.000 0.000 0.391 102 G C -0.105 174.777 174.900 -0.030 0.000 1.551 102 G CA -0.577 44.510 45.100 -0.023 0.000 0.946 102 G HN 0.041 nan 8.290 nan 0.000 0.662 103 I N 0.943 121.497 120.570 -0.028 0.000 2.502 103 I HA -0.205 3.965 4.170 0.000 0.000 0.258 103 I C 2.637 178.728 176.117 -0.043 0.000 1.172 103 I CA 1.587 62.869 61.300 -0.030 0.000 1.430 103 I CB 0.027 38.012 38.000 -0.025 0.000 1.086 103 I HN 0.557 nan 8.210 nan 0.000 0.440 104 Q N -0.265 119.505 119.800 -0.049 0.000 2.302 104 Q HA 0.158 4.498 4.340 0.000 0.000 0.202 104 Q C 1.070 177.012 176.000 -0.096 0.000 0.936 104 Q CA 0.265 56.028 55.803 -0.066 0.000 0.886 104 Q CB 0.165 28.868 28.738 -0.058 0.000 0.986 104 Q HN 0.347 nan 8.270 nan 0.000 0.487 105 I N 1.541 122.059 120.570 -0.086 0.000 3.094 105 I HA -0.161 4.009 4.170 0.000 0.000 0.291 105 I C 1.271 177.289 176.117 -0.164 0.000 1.250 105 I CA 1.108 62.341 61.300 -0.111 0.000 1.401 105 I CB 0.122 38.085 38.000 -0.062 0.000 1.343 105 I HN 0.250 nan 8.210 nan 0.000 0.599 106 E N 1.774 121.814 120.200 -0.268 0.000 2.684 106 E HA 0.168 4.518 4.350 0.000 0.000 0.204 106 E C -0.798 175.675 176.600 -0.212 0.000 0.900 106 E CA 0.073 56.248 56.400 -0.376 0.000 1.481 106 E CB 0.495 29.734 29.700 -0.768 0.000 1.468 106 E HN 0.349 nan 8.360 nan 0.000 0.778 107 F N 1.039 120.988 119.950 -0.002 0.000 2.492 107 F HA 0.761 5.288 4.527 0.000 0.000 0.327 107 F C 0.136 175.936 175.800 -0.000 0.000 1.079 107 F CA -1.459 56.541 58.000 -0.000 0.000 0.967 107 F CB 1.732 40.732 39.000 0.001 0.000 1.169 107 F HN -0.091 nan 8.300 nan 0.000 0.472 108 A N 2.205 125.143 122.820 0.197 0.000 2.612 108 A HA 0.775 5.095 4.320 0.000 0.000 0.293 108 A C -1.294 176.334 177.584 0.073 0.000 1.075 108 A CA -0.963 51.136 52.037 0.104 0.000 0.680 108 A CB 2.027 21.067 19.000 0.067 0.000 1.279 108 A HN 0.555 nan 8.150 nan 0.000 0.411 109 K N 0.579 121.009 120.400 0.050 0.000 2.328 109 K HA 0.532 4.852 4.320 0.000 0.000 0.246 109 K C 0.637 177.251 176.600 0.025 0.000 0.955 109 K CA -0.688 55.619 56.287 0.032 0.000 0.817 109 K CB 2.041 34.557 32.500 0.027 0.000 1.208 109 K HN 0.361 nan 8.250 nan 0.000 0.432 110 V N 1.324 121.249 119.914 0.018 0.000 2.302 110 V HA -0.113 4.007 4.120 0.000 0.000 0.243 110 V C 0.822 176.923 176.094 0.012 0.000 1.036 110 V CA 0.751 63.060 62.300 0.014 0.000 1.020 110 V CB -0.478 31.352 31.823 0.011 0.000 0.657 110 V HN 0.695 nan 8.190 nan 0.000 0.453 111 I N -1.365 119.211 120.570 0.011 0.000 9.073 111 I HA -0.223 3.947 4.170 0.000 0.000 0.126 111 I C -0.471 175.650 176.117 0.008 0.000 1.833 111 I CA 0.269 61.574 61.300 0.009 0.000 2.086 111 I CB -0.905 37.102 38.000 0.011 0.000 3.890 111 I HN 0.332 nan 8.210 nan 0.000 0.184 112 L N 3.361 124.588 121.223 0.007 0.000 2.264 112 L HA 0.674 5.014 4.340 0.000 0.000 0.289 112 L C 0.882 177.755 176.870 0.006 0.000 1.044 112 L CA 0.229 55.072 54.840 0.005 0.000 0.807 112 L CB 1.357 43.418 42.059 0.004 0.000 1.192 112 L HN 0.786 nan 8.230 nan 0.000 0.425 113 A N 3.324 126.147 122.820 0.005 0.000 2.013 113 A HA 0.561 4.881 4.320 0.000 0.000 0.204 113 A C 1.314 178.901 177.584 0.004 0.000 1.262 113 A CA 0.555 52.595 52.037 0.005 0.000 0.800 113 A CB 0.170 19.173 19.000 0.005 0.000 0.909 113 A HN 1.370 nan 8.150 nan 0.000 0.472 114 G N -0.673 108.129 108.800 0.004 0.000 2.155 114 G HA2 0.064 4.024 3.960 0.000 0.000 0.130 114 G HA3 0.064 4.024 3.960 0.000 0.000 0.130 114 G C -0.545 174.357 174.900 0.003 0.000 1.027 114 G CA 0.091 45.193 45.100 0.003 0.000 0.705 114 G HN 0.516 nan 8.290 nan 0.000 0.496 115 E N -1.549 118.653 120.200 0.003 0.000 2.413 115 E HA 0.841 5.191 4.350 0.000 0.000 0.277 115 E C 0.239 176.841 176.600 0.003 0.000 0.958 115 E CA -0.156 56.245 56.400 0.003 0.000 0.779 115 E CB 2.821 32.523 29.700 0.003 0.000 1.278 115 E HN 0.931 nan 8.360 nan 0.000 0.456 116 V N -0.046 119.869 119.914 0.003 0.000 6.328 116 V HA -0.036 4.084 4.120 0.000 0.000 0.084 116 V C 0.287 176.382 176.094 0.003 0.000 1.002 116 V CA 1.387 63.688 62.300 0.003 0.000 0.700 116 V CB 0.029 31.854 31.823 0.003 0.000 1.005 116 V HN 0.833 nan 8.190 nan 0.000 0.719 117 T N 0.922 115.478 114.554 0.002 0.000 13.302 117 T HA -0.334 4.016 4.350 0.000 0.000 0.419 117 T C 0.877 175.579 174.700 0.002 0.000 1.442 117 T CA 2.812 64.914 62.100 0.002 0.000 2.360 117 T CB -2.063 66.807 68.868 0.002 0.000 2.805 117 T HN 1.777 nan 8.240 nan 0.000 0.605 118 T N 5.278 119.833 114.554 0.002 0.000 2.851 118 T HA 0.457 4.807 4.350 0.000 0.000 0.298 118 T C -2.869 171.833 174.700 0.003 0.000 0.977 118 T CA -1.541 60.561 62.100 0.002 0.000 1.126 118 T CB 0.798 69.668 68.868 0.002 0.000 0.916 118 T HN 0.147 nan 8.240 nan 0.000 0.529 119 P HA 0.290 nan 4.420 nan 0.000 0.267 119 P C -1.094 176.208 177.300 0.003 0.000 1.205 119 P CA -0.234 62.868 63.100 0.003 0.000 0.765 119 P CB 0.605 32.306 31.700 0.002 0.000 0.828 120 V N 1.990 121.906 119.914 0.003 0.000 3.078 120 V HA 0.606 4.726 4.120 0.000 0.000 0.311 120 V C 0.069 176.166 176.094 0.004 0.000 1.138 120 V CA -0.755 61.548 62.300 0.004 0.000 1.007 120 V CB 2.372 34.197 31.823 0.005 0.000 1.045 120 V HN 0.559 nan 8.190 nan 0.000 0.432 121 T N -0.812 113.745 114.554 0.005 0.000 3.250 121 T HA 0.460 4.810 4.350 0.000 0.000 0.391 121 T C -0.328 174.376 174.700 0.007 0.000 1.502 121 T CA -0.527 61.576 62.100 0.005 0.000 1.320 121 T CB 0.270 69.141 68.868 0.005 0.000 1.102 121 T HN 0.962 nan 8.240 nan 0.000 0.610 122 V N 1.021 120.939 119.914 0.008 0.000 2.584 122 V HA 0.384 4.504 4.120 0.000 0.000 0.303 122 V C 0.492 176.593 176.094 0.011 0.000 1.035 122 V CA -0.414 61.892 62.300 0.010 0.000 1.172 122 V CB -0.222 31.607 31.823 0.011 0.000 0.896 122 V HN 0.709 nan 8.190 nan 0.000 0.486 123 R N 3.563 124.071 120.500 0.013 0.000 2.562 123 R HA 0.561 4.901 4.340 0.000 0.000 0.298 123 R C 0.703 177.014 176.300 0.019 0.000 0.961 123 R CA 0.039 56.147 56.100 0.014 0.000 0.881 123 R CB 1.384 31.692 30.300 0.012 0.000 1.159 123 R HN 1.604 nan 8.270 nan 0.000 0.450 124 G N 3.289 112.102 108.800 0.021 0.000 2.352 124 G HA2 -0.250 3.710 3.960 0.000 0.000 0.283 124 G HA3 -0.250 3.710 3.960 0.000 0.000 0.283 124 G C -0.435 174.488 174.900 0.038 0.000 0.946 124 G CA 0.682 45.800 45.100 0.029 0.000 1.317 124 G HN 0.470 nan 8.290 nan 0.000 0.478 125 L N -1.492 119.749 121.223 0.031 0.000 3.064 125 L HA 0.670 5.010 4.340 0.000 0.000 0.282 125 L C 0.177 177.059 176.870 0.020 0.000 1.045 125 L CA -1.434 53.428 54.840 0.036 0.000 0.986 125 L CB 1.416 43.496 42.059 0.035 0.000 1.571 125 L HN 0.321 nan 8.230 nan 0.000 0.377 126 R N -0.338 120.175 120.500 0.020 0.000 2.828 126 R HA 0.869 5.209 4.340 0.000 0.000 0.264 126 R C -1.536 174.770 176.300 0.010 0.000 1.022 126 R CA -0.666 55.438 56.100 0.007 0.000 1.021 126 R CB 2.354 32.653 30.300 -0.001 0.000 1.163 126 R HN 0.302 nan 8.270 nan 0.000 0.494 127 V N 0.589 120.506 119.914 0.004 0.000 2.924 127 V HA 0.384 4.504 4.120 0.000 0.000 0.300 127 V C -0.870 175.225 176.094 0.002 0.000 1.227 127 V CA -0.551 61.752 62.300 0.005 0.000 0.954 127 V CB 2.365 34.191 31.823 0.005 0.000 1.055 127 V HN 0.955 nan 8.190 nan 0.000 0.429 128 T N 2.702 117.259 114.554 0.004 0.000 2.900 128 T HA 0.222 4.572 4.350 0.000 0.000 0.307 128 T C 1.014 175.715 174.700 0.001 0.000 1.065 128 T CA 0.183 62.284 62.100 0.002 0.000 1.105 128 T CB 0.704 69.574 68.868 0.004 0.000 0.979 128 T HN 1.065 nan 8.240 nan 0.000 0.544 129 K N 0.475 120.875 120.400 0.000 0.000 2.574 129 K HA 0.083 4.403 4.320 0.000 0.000 0.193 129 K C 1.809 178.410 176.600 0.001 0.000 1.035 129 K CA 0.834 57.121 56.287 -0.000 0.000 0.982 129 K CB -0.387 32.113 32.500 -0.001 0.000 0.795 129 K HN 0.694 nan 8.250 nan 0.000 0.491 130 G N 0.306 109.107 108.800 0.001 0.000 2.545 130 G HA2 0.038 3.998 3.960 0.000 0.000 0.212 130 G HA3 0.038 3.998 3.960 0.000 0.000 0.212 130 G C 1.472 176.373 174.900 0.002 0.000 1.144 130 G CA 0.300 45.401 45.100 0.002 0.000 0.813 130 G HN 0.380 nan 8.290 nan 0.000 0.531 131 A N 0.636 123.457 122.820 0.003 0.000 1.943 131 A HA 0.228 4.548 4.320 0.000 0.000 0.213 131 A C 2.164 179.750 177.584 0.003 0.000 1.181 131 A CA 1.123 53.162 52.037 0.004 0.000 0.653 131 A CB -0.314 18.689 19.000 0.005 0.000 0.833 131 A HN 0.247 nan 8.150 nan 0.000 0.451 132 R N -0.092 120.409 120.500 0.003 0.000 2.249 132 R HA -0.128 4.212 4.340 0.000 0.000 0.230 132 R C 1.816 178.117 176.300 0.002 0.000 1.121 132 R CA 1.363 57.465 56.100 0.002 0.000 0.997 132 R CB -0.210 30.091 30.300 0.001 0.000 0.867 132 R HN 0.467 nan 8.270 nan 0.000 0.465 133 A N 0.070 122.891 122.820 0.002 0.000 1.901 133 A HA 0.209 4.529 4.320 0.000 0.000 0.210 133 A C 2.216 179.801 177.584 0.002 0.000 1.208 133 A CA 0.665 52.703 52.037 0.001 0.000 0.644 133 A CB -0.435 18.565 19.000 0.001 0.000 0.863 133 A HN 0.398 nan 8.150 nan 0.000 0.454 134 A N 0.013 122.834 122.820 0.002 0.000 1.972 134 A HA -0.089 4.231 4.320 0.000 0.000 0.219 134 A C 2.118 179.703 177.584 0.003 0.000 1.169 134 A CA 1.505 53.544 52.037 0.002 0.000 0.635 134 A CB -0.583 18.419 19.000 0.003 0.000 0.810 134 A HN 0.612 nan 8.150 nan 0.000 0.446 135 I N -0.704 119.868 120.570 0.003 0.000 2.252 135 I HA -0.204 3.966 4.170 0.000 0.000 0.245 135 I C 2.185 178.304 176.117 0.003 0.000 1.102 135 I CA 1.685 62.987 61.300 0.003 0.000 1.385 135 I CB -0.141 37.862 38.000 0.004 0.000 1.064 135 I HN 0.410 nan 8.210 nan 0.000 0.414 136 E N 0.695 120.897 120.200 0.002 0.000 2.274 136 E HA -0.097 4.253 4.350 0.000 0.000 0.194 136 E C 2.035 178.636 176.600 0.002 0.000 0.996 136 E CA 0.778 57.180 56.400 0.002 0.000 0.840 136 E CB -0.089 29.612 29.700 0.001 0.000 0.772 136 E HN 0.597 nan 8.360 nan 0.000 0.491 137 A N 0.787 123.608 122.820 0.002 0.000 2.225 137 A HA 0.054 4.374 4.320 0.000 0.000 0.215 137 A C 1.693 179.278 177.584 0.002 0.000 1.164 137 A CA 1.238 53.276 52.037 0.002 0.000 0.710 137 A CB -0.039 18.962 19.000 0.002 0.000 0.780 137 A HN 0.192 nan 8.150 nan 0.000 0.473 138 A N -1.729 121.093 122.820 0.002 0.000 2.610 138 A HA 0.501 4.821 4.320 0.000 0.000 0.290 138 A C 1.193 178.778 177.584 0.002 0.000 1.001 138 A CA 0.577 52.615 52.037 0.002 0.000 1.004 138 A CB -0.877 18.124 19.000 0.002 0.000 1.220 138 A HN 1.738 nan 8.150 nan 0.000 0.507 139 G N -0.258 108.543 108.800 0.002 0.000 2.305 139 G HA2 0.003 3.963 3.960 0.000 0.000 0.287 139 G HA3 0.003 3.963 3.960 0.000 0.000 0.287 139 G C 0.623 175.524 174.900 0.002 0.000 1.036 139 G CA 0.463 45.564 45.100 0.002 0.000 0.887 139 G HN 1.481 nan 8.290 nan 0.000 0.505 140 G N -0.884 107.917 108.800 0.002 0.000 2.425 140 G HA2 0.587 4.547 3.960 0.000 0.000 0.302 140 G HA3 0.587 4.547 3.960 0.000 0.000 0.302 140 G C -0.155 174.746 174.900 0.003 0.000 1.159 140 G CA -0.286 44.816 45.100 0.003 0.000 0.865 140 G HN 0.374 nan 8.290 nan 0.000 0.515 141 K N 0.603 121.005 120.400 0.003 0.000 2.259 141 K HA 0.542 4.862 4.320 0.000 0.000 0.249 141 K C -1.356 175.246 176.600 0.004 0.000 0.942 141 K CA -0.731 55.558 56.287 0.003 0.000 0.816 141 K CB 1.882 34.384 32.500 0.003 0.000 1.155 141 K HN 0.230 nan 8.250 nan 0.000 0.428 142 I N 3.997 124.569 120.570 0.004 0.000 2.441 142 I HA 0.121 4.291 4.170 0.000 0.000 0.295 142 I C 1.430 177.550 176.117 0.004 0.000 0.994 142 I CA -0.420 60.882 61.300 0.004 0.000 1.144 142 I CB 1.812 39.814 38.000 0.003 0.000 1.314 142 I HN 0.700 nan 8.210 nan 0.000 0.445 143 E N 4.582 124.786 120.200 0.006 0.000 1.994 143 E HA -0.047 4.303 4.350 0.000 0.000 0.197 143 E C 0.308 176.911 176.600 0.004 0.000 0.982 143 E CA 0.429 56.833 56.400 0.006 0.000 0.855 143 E CB -0.348 29.358 29.700 0.010 0.000 0.806 143 E HN 0.560 nan 8.360 nan 0.000 0.495 144 E N 0.000 120.202 120.200 0.004 0.000 2.725 144 E HA 0.000 4.350 4.350 0.000 0.000 0.291 144 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 144 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 144 E HN 0.000 nan 8.360 nan 0.000 0.440