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 2qbc_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 0.728 121.950 121.223 -0.000 0.000 2.348 3 L HA 0.111 4.451 4.340 0.000 0.000 0.200 3 L C 1.337 178.207 176.870 -0.000 0.000 1.154 3 L CA 1.170 56.010 54.840 -0.000 0.000 0.856 3 L CB -0.094 41.965 42.059 -0.000 0.000 1.297 3 L HN 0.493 nan 8.230 nan 0.000 0.550 4 N N -1.300 117.400 118.700 -0.000 0.000 3.826 4 N HA -0.399 4.341 4.740 0.000 0.000 0.217 4 N C 1.311 176.821 175.510 -0.000 0.000 0.197 4 N CA 1.813 54.862 53.050 -0.000 0.000 2.951 4 N CB -1.271 37.216 38.487 -0.000 0.000 1.282 4 N HN 0.913 nan 8.380 nan 0.000 0.338 5 T N 1.565 116.119 114.554 -0.000 0.000 2.731 5 T HA -0.250 4.100 4.350 0.000 0.000 0.263 5 T C 1.050 175.750 174.700 -0.000 0.000 1.033 5 T CA 2.042 64.142 62.100 -0.000 0.000 1.160 5 T CB -1.294 67.574 68.868 -0.000 0.000 0.849 5 T HN 0.525 nan 8.240 nan 0.000 0.469 6 L N 0.476 121.699 121.223 -0.000 0.000 2.360 6 L HA 0.683 5.023 4.340 0.000 0.000 0.276 6 L C -0.432 176.438 176.870 -0.000 0.000 1.121 6 L CA -0.784 54.056 54.840 -0.000 0.000 0.845 6 L CB 0.841 42.900 42.059 -0.000 0.000 1.143 6 L HN 0.011 nan 8.230 nan 0.000 0.452 7 S N 2.376 118.076 115.700 -0.000 0.000 2.638 7 S HA 0.727 5.197 4.470 0.000 0.000 0.302 7 S C -2.089 172.511 174.600 -0.000 0.000 1.096 7 S CA -0.907 57.293 58.200 -0.000 0.000 0.953 7 S CB 1.543 64.743 63.200 0.000 0.000 1.107 7 S HN 0.659 nan 8.310 nan 0.000 0.503 8 P HA 0.396 nan 4.420 nan 0.000 0.271 8 P C -0.295 177.005 177.300 0.000 0.000 1.244 8 P CA -0.396 62.704 63.100 -0.000 0.000 0.793 8 P CB 0.099 31.799 31.700 -0.000 0.000 0.984 9 A N 0.728 123.548 122.820 0.000 0.000 2.275 9 A HA 0.103 4.423 4.320 0.000 0.000 0.276 9 A C 0.399 177.983 177.584 0.000 0.000 1.232 9 A CA 0.158 52.195 52.037 0.000 0.000 0.814 9 A CB -0.315 18.685 19.000 0.000 0.000 1.145 9 A HN 0.521 nan 8.150 nan 0.000 0.508 10 E N -0.729 119.471 120.200 0.000 0.000 1.998 10 E HA 0.458 4.808 4.350 0.000 0.000 0.257 10 E C 0.538 177.138 176.600 0.001 0.000 1.038 10 E CA 0.768 57.168 56.400 0.001 0.000 0.869 10 E CB -0.213 29.487 29.700 0.001 0.000 1.135 10 E HN 1.236 nan 8.360 nan 0.000 0.430 11 G N 2.203 111.004 108.800 0.001 0.000 2.421 11 G HA2 -0.237 3.723 3.960 0.000 0.000 0.188 11 G HA3 -0.237 3.723 3.960 0.000 0.000 0.188 11 G C 1.406 176.307 174.900 0.001 0.000 1.001 11 G CA 0.155 45.255 45.100 0.001 0.000 0.693 11 G HN 0.380 nan 8.290 nan 0.000 0.479 12 S N 0.332 116.032 115.700 0.000 0.000 2.407 12 S HA -0.026 4.444 4.470 0.000 0.000 0.235 12 S C 0.942 175.542 174.600 0.000 0.000 1.036 12 S CA 1.349 59.549 58.200 0.000 0.000 1.013 12 S CB -0.071 63.129 63.200 0.000 0.000 0.820 12 S HN 0.448 nan 8.310 nan 0.000 0.476 13 K N 1.592 121.993 120.400 0.000 0.000 2.449 13 K HA 0.307 4.627 4.320 0.000 0.000 0.257 13 K C -0.660 175.940 176.600 0.000 0.000 0.989 13 K CA -0.324 55.963 56.287 0.000 0.000 0.916 13 K CB 1.319 33.819 32.500 0.000 0.000 1.136 13 K HN -0.159 nan 8.250 nan 0.000 0.439 14 K N 2.533 122.933 120.400 0.000 0.000 2.997 14 K HA 0.213 4.533 4.320 0.000 0.000 0.249 14 K C 0.635 177.236 176.600 0.001 0.000 1.284 14 K CA -0.062 56.225 56.287 0.001 0.000 1.245 14 K CB -0.121 32.379 32.500 0.001 0.000 1.670 14 K HN 0.765 nan 8.250 nan 0.000 0.385 15 A N 0.779 123.599 122.820 0.000 0.000 5.236 15 A HA -0.241 4.079 4.320 0.000 0.000 0.362 15 A C 0.791 178.375 177.584 0.000 0.000 1.578 15 A CA 1.604 53.641 52.037 0.000 0.000 0.710 15 A CB -1.594 17.406 19.000 0.000 0.000 1.528 15 A HN 0.768 nan 8.150 nan 0.000 0.421 16 G N -2.127 106.673 108.800 0.000 0.000 2.343 16 G HA2 0.576 4.536 3.960 0.000 0.000 0.298 16 G HA3 0.576 4.536 3.960 0.000 0.000 0.298 16 G C -0.491 174.408 174.900 -0.000 0.000 1.644 16 G CA 0.527 45.627 45.100 -0.000 0.000 0.958 16 G HN 1.684 nan 8.290 nan 0.000 0.702 17 K N 0.013 120.413 120.400 -0.000 0.000 2.185 17 K HA 0.500 4.820 4.320 0.000 0.000 0.245 17 K C 0.471 177.070 176.600 -0.001 0.000 1.035 17 K CA 0.044 56.330 56.287 -0.000 0.000 0.847 17 K CB 0.871 33.370 32.500 -0.001 0.000 1.056 17 K HN 0.526 nan 8.250 nan 0.000 0.518 18 R N -0.707 119.792 120.500 -0.002 0.000 3.969 18 R HA 0.176 4.516 4.340 0.000 0.000 0.120 18 R C -0.480 175.818 176.300 -0.004 0.000 0.681 18 R CA 0.004 56.103 56.100 -0.002 0.000 1.259 18 R CB -0.482 29.817 30.300 -0.002 0.000 1.619 18 R HN 0.610 nan 8.270 nan 0.000 0.452 19 L N 0.027 121.248 121.223 -0.004 0.000 0.588 19 L HA -0.167 4.173 4.340 0.000 0.000 0.356 19 L C 0.577 177.442 176.870 -0.007 0.000 1.005 19 L CA 1.126 55.962 54.840 -0.006 0.000 1.223 19 L CB -1.044 41.010 42.059 -0.008 0.000 0.021 19 L HN 0.632 nan 8.230 nan 0.000 0.093 20 G N 0.982 109.776 108.800 -0.010 0.000 2.395 20 G HA2 -0.280 3.680 3.960 0.000 0.000 0.300 20 G HA3 -0.280 3.680 3.960 0.000 0.000 0.300 20 G C 0.629 175.525 174.900 -0.006 0.000 0.998 20 G CA 0.662 45.757 45.100 -0.010 0.000 1.046 20 G HN 0.662 nan 8.290 nan 0.000 0.513 21 R N -0.454 120.044 120.500 -0.004 0.000 2.590 21 R HA 0.466 4.806 4.340 0.000 0.000 0.410 21 R C 0.933 177.232 176.300 -0.001 0.000 1.010 21 R CA 0.362 56.461 56.100 -0.003 0.000 1.155 21 R CB 0.402 30.701 30.300 -0.002 0.000 1.455 21 R HN 1.783 nan 8.270 nan 0.000 0.567 22 G N 0.398 109.197 108.800 -0.001 0.000 2.525 22 G HA2 -0.125 3.835 3.960 0.000 0.000 0.685 22 G HA3 -0.125 3.835 3.960 0.000 0.000 0.685 22 G C 0.655 175.557 174.900 0.003 0.000 1.285 22 G CA -0.723 44.378 45.100 0.001 0.000 0.849 22 G HN 0.010 nan 8.290 nan 0.000 0.653 23 I N 1.253 121.826 120.570 0.005 0.000 2.264 23 I HA -0.124 4.046 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 2.008 63.312 61.300 0.007 0.000 1.382 23 I CB -0.423 37.582 38.000 0.008 0.000 1.060 23 I HN 0.749 nan 8.210 nan 0.000 0.418 24 G N 0.960 109.763 108.800 0.005 0.000 2.446 24 G HA2 -0.327 3.633 3.960 0.000 0.000 0.217 24 G HA3 -0.327 3.633 3.960 0.000 0.000 0.217 24 G C 1.729 176.631 174.900 0.004 0.000 1.168 24 G CA 1.160 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 0.187 115.889 115.700 0.003 0.000 2.528 25 S HA 0.188 4.658 4.470 0.000 0.000 0.244 25 S C 2.081 176.683 174.600 0.003 0.000 0.982 25 S CA 1.172 59.374 58.200 0.002 0.000 0.953 25 S CB -0.644 62.557 63.200 0.001 0.000 0.754 25 S HN 1.745 nan 8.310 nan 0.000 0.529 26 G N 0.659 109.462 108.800 0.005 0.000 2.189 26 G HA2 -0.254 3.706 3.960 0.000 0.000 0.267 26 G HA3 -0.254 3.706 3.960 0.000 0.000 0.267 26 G C 0.153 175.057 174.900 0.006 0.000 0.975 26 G CA 0.589 45.693 45.100 0.007 0.000 0.644 26 G HN 0.708 nan 8.290 nan 0.000 0.537 27 L N 0.546 121.771 121.223 0.004 0.000 2.725 27 L HA 0.494 4.834 4.340 0.000 0.000 0.270 27 L C 1.586 178.454 176.870 -0.002 0.000 1.422 27 L CA -0.355 54.486 54.840 0.001 0.000 0.770 27 L CB 0.304 42.363 42.059 -0.001 0.000 1.081 27 L HN 0.232 nan 8.230 nan 0.000 0.527 28 G N 1.086 109.886 108.800 -0.000 0.000 2.679 28 G HA2 -0.005 3.955 3.960 0.000 0.000 0.158 28 G HA3 -0.005 3.955 3.960 0.000 0.000 0.158 28 G C 0.354 175.247 174.900 -0.012 0.000 1.702 28 G CA -0.293 44.806 45.100 -0.003 0.000 1.041 28 G HN 0.513 nan 8.290 nan 0.000 0.507 29 K N -1.182 119.209 120.400 -0.015 0.000 2.339 29 K HA 0.150 4.470 4.320 0.000 0.000 0.260 29 K C 1.227 177.792 176.600 -0.058 0.000 0.989 29 K CA 1.350 57.617 56.287 -0.033 0.000 0.888 29 K CB -0.093 32.388 32.500 -0.032 0.000 0.983 29 K HN 1.180 nan 8.250 nan 0.000 0.515 30 T N -2.802 111.698 114.554 -0.090 0.000 12.278 30 T HA -0.311 4.039 4.350 0.000 0.000 0.418 30 T C 1.170 175.831 174.700 -0.066 0.000 1.446 30 T CA 2.504 64.532 62.100 -0.119 0.000 2.394 30 T CB -2.572 66.180 68.868 -0.193 0.000 2.852 30 T HN 2.408 nan 8.240 nan 0.000 0.835 31 G N 1.860 110.634 108.800 -0.044 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 1.445 176.334 174.900 -0.018 0.000 1.131 31 G CA 0.558 45.643 45.100 -0.025 0.000 1.031 31 G HN 2.571 nan 8.290 nan 0.000 0.511 32 G N 0.159 108.952 108.800 -0.012 0.000 2.395 32 G HA2 -0.102 3.858 3.960 0.000 0.000 0.300 32 G HA3 -0.102 3.858 3.960 0.000 0.000 0.300 32 G C 0.862 175.761 174.900 -0.001 0.000 0.998 32 G CA 1.244 46.343 45.100 -0.001 0.000 1.046 32 G HN 2.133 nan 8.290 nan 0.000 0.513 33 R N -0.723 119.771 120.500 -0.010 0.000 2.569 33 R HA 0.518 4.858 4.340 0.000 0.000 0.422 33 R C 1.013 177.311 176.300 -0.002 0.000 0.980 33 R CA 0.341 56.437 56.100 -0.006 0.000 1.164 33 R CB 0.017 30.308 30.300 -0.015 0.000 1.520 33 R HN 1.760 nan 8.270 nan 0.000 0.567 34 G N 1.363 110.170 108.800 0.012 0.000 2.796 34 G HA2 -0.295 3.665 3.960 0.000 0.000 0.226 34 G HA3 -0.295 3.665 3.960 0.000 0.000 0.226 34 G C -1.374 173.532 174.900 0.011 0.000 1.381 34 G CA -0.390 44.746 45.100 0.060 0.000 0.867 34 G HN 0.513 nan 8.290 nan 0.000 0.552 35 H N 1.605 120.679 119.070 0.006 0.000 2.519 35 H HA 0.575 5.131 4.556 0.000 0.000 0.316 35 H C 0.889 176.221 175.328 0.007 0.000 1.065 35 H CA 0.437 56.489 56.048 0.006 0.000 1.264 35 H CB 0.981 30.746 29.762 0.005 0.000 1.413 35 H HN 0.872 nan 8.280 nan 0.000 0.465 36 K N 1.387 121.822 120.400 0.060 0.000 1.497 36 K HA -0.117 4.203 4.320 0.000 0.000 0.694 36 K C 0.281 176.905 176.600 0.040 0.000 1.790 36 K CA 0.846 57.160 56.287 0.046 0.000 1.194 36 K CB -0.727 31.811 32.500 0.063 0.000 2.108 36 K HN 1.124 nan 8.250 nan 0.000 0.560 37 G N -0.173 108.647 108.800 0.034 0.000 2.629 37 G HA2 -0.187 3.773 3.960 0.000 0.000 0.686 37 G HA3 -0.187 3.773 3.960 0.000 0.000 0.686 37 G C 0.118 175.035 174.900 0.028 0.000 1.232 37 G CA 0.534 45.653 45.100 0.032 0.000 0.803 37 G HN 0.721 nan 8.290 nan 0.000 0.638 38 Q N -0.109 119.711 119.800 0.032 0.000 2.170 38 Q HA -0.094 4.246 4.340 0.000 0.000 0.203 38 Q C 2.421 178.439 176.000 0.030 0.000 0.976 38 Q CA 1.573 57.396 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 0.507 nan 8.270 nan 0.000 0.433 39 K N 0.751 121.170 120.400 0.032 0.000 2.218 39 K HA -0.099 4.221 4.320 0.000 0.000 0.205 39 K C 1.562 178.172 176.600 0.017 0.000 1.046 39 K CA 1.027 57.331 56.287 0.028 0.000 0.933 39 K CB -0.311 32.206 32.500 0.028 0.000 0.728 39 K HN 0.315 nan 8.250 nan 0.000 0.454 40 S N -0.131 115.576 115.700 0.012 0.000 2.623 40 S HA 0.409 4.879 4.470 0.000 0.000 0.278 40 S C -0.547 174.053 174.600 0.000 0.000 1.148 40 S CA -0.706 57.494 58.200 0.000 0.000 1.028 40 S CB 1.196 64.390 63.200 -0.009 0.000 1.145 40 S HN 0.305 nan 8.310 nan 0.000 0.523 41 R N -0.222 120.274 120.500 -0.007 0.000 1.134 41 R HA -0.095 4.245 4.340 0.000 0.000 0.422 41 R C -0.134 176.163 176.300 -0.004 0.000 1.353 41 R CA 0.504 56.600 56.100 -0.006 0.000 1.224 41 R CB -2.012 28.288 30.300 -0.001 0.000 3.509 41 R HN 1.206 nan 8.270 nan 0.000 0.499 42 S N 1.508 117.205 115.700 -0.005 0.000 2.554 42 S HA 0.273 4.743 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 0.499 58.696 58.200 -0.005 0.000 1.047 42 S CB 1.339 64.535 63.200 -0.006 0.000 0.828 42 S HN 1.845 nan 8.310 nan 0.000 0.509 43 G N 2.193 110.991 108.800 -0.003 0.000 2.196 43 G HA2 -0.164 3.796 3.960 0.000 0.000 0.268 43 G HA3 -0.164 3.796 3.960 0.000 0.000 0.268 43 G C 0.737 175.638 174.900 0.001 0.000 0.975 43 G CA 0.451 45.549 45.100 -0.003 0.000 0.648 43 G HN 1.518 nan 8.290 nan 0.000 0.538 44 G N -0.616 108.186 108.800 0.004 0.000 2.647 44 G HA2 0.653 4.613 3.960 0.000 0.000 0.271 44 G HA3 0.653 4.613 3.960 0.000 0.000 0.271 44 G C 1.005 175.915 174.900 0.016 0.000 1.300 44 G CA 1.195 46.301 45.100 0.010 0.000 0.997 44 G HN 2.096 nan 8.290 nan 0.000 0.533 45 G N -2.759 106.057 108.800 0.027 0.000 2.719 45 G HA2 0.311 4.271 3.960 0.000 0.000 0.686 45 G HA3 0.311 4.271 3.960 0.000 0.000 0.686 45 G C -0.222 174.708 174.900 0.050 0.000 1.201 45 G CA -0.071 45.053 45.100 0.039 0.000 0.768 45 G HN 1.926 nan 8.290 nan 0.000 0.629 46 V N -0.099 119.868 119.914 0.088 0.000 3.134 46 V HA 0.904 5.024 4.120 0.000 0.000 0.313 46 V C 1.319 177.464 176.094 0.085 0.000 1.069 46 V CA -0.055 62.321 62.300 0.127 0.000 1.048 46 V CB 1.245 33.261 31.823 0.321 0.000 1.119 46 V HN 1.592 nan 8.190 nan 0.000 0.461 47 R N 1.244 121.757 120.500 0.022 0.000 2.995 47 R HA 0.271 4.611 4.340 0.000 0.000 0.287 47 R C 0.235 176.587 176.300 0.087 0.000 1.168 47 R CA -0.364 55.735 56.100 -0.001 0.000 1.183 47 R CB 0.277 30.512 30.300 -0.108 0.000 1.157 47 R HN 0.763 nan 8.270 nan 0.000 0.577 48 R N -0.792 119.740 120.500 0.053 0.000 2.390 48 R HA 0.228 4.568 4.340 0.000 0.000 0.291 48 R C 0.223 176.589 176.300 0.110 0.000 1.070 48 R CA 1.062 57.195 56.100 0.056 0.000 1.014 48 R CB 0.972 31.268 30.300 -0.007 0.000 1.007 48 R HN 0.936 nan 8.270 nan 0.000 0.466 49 G N 3.644 112.521 108.800 0.129 0.000 2.283 49 G HA2 -0.318 3.642 3.960 0.000 0.000 0.280 49 G HA3 -0.318 3.642 3.960 0.000 0.000 0.280 49 G C -0.051 175.069 174.900 0.366 0.000 1.029 49 G CA 0.292 45.517 45.100 0.208 0.000 0.840 49 G HN 0.679 nan 8.290 nan 0.000 0.505 50 F N 1.136 121.155 119.950 0.115 0.000 2.605 50 F HA 0.405 4.932 4.527 0.000 0.000 0.352 50 F C 0.984 176.821 175.800 0.063 0.000 1.236 50 F CA -0.915 57.142 58.000 0.094 0.000 1.267 50 F CB 0.166 39.203 39.000 0.061 0.000 1.632 50 F HN 0.244 nan 8.300 nan 0.000 0.639 51 E N 4.779 124.950 120.200 -0.048 0.000 2.175 51 E HA 0.120 4.470 4.350 0.000 0.000 0.247 51 E C 1.319 177.666 176.600 -0.423 0.000 1.259 51 E CA 0.895 57.192 56.400 -0.173 0.000 0.969 51 E CB -0.100 29.553 29.700 -0.078 0.000 1.051 51 E HN 0.971 nan 8.360 nan 0.000 0.448 52 G N 3.810 112.311 108.800 -0.499 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 0.837 175.207 174.900 -0.883 0.000 1.200 52 G CA 0.410 45.189 45.100 -0.535 0.000 0.962 52 G HN 0.774 nan 8.290 nan 0.000 0.552 53 G N -0.393 108.135 108.800 -0.453 0.000 2.663 53 G HA2 0.474 4.434 3.960 0.000 0.000 0.200 53 G HA3 0.474 4.434 3.960 0.000 0.000 0.200 53 G C 0.852 175.691 174.900 -0.102 0.000 1.114 53 G CA 1.162 46.111 45.100 -0.253 0.000 0.861 53 G HN 1.065 nan 8.290 nan 0.000 0.702 54 Q N -0.283 119.443 119.800 -0.125 0.000 2.870 54 Q HA 0.421 4.761 4.340 0.000 0.000 0.189 54 Q C 0.220 176.184 176.000 -0.060 0.000 1.161 54 Q CA -0.336 55.424 55.803 -0.072 0.000 1.248 54 Q CB 0.325 29.018 28.738 -0.075 0.000 1.302 54 Q HN 0.115 nan 8.270 nan 0.000 0.693 55 M N 1.570 121.133 119.600 -0.061 0.000 2.184 55 M HA 0.282 4.762 4.480 0.000 0.000 0.351 55 M C -2.372 173.855 176.300 -0.120 0.000 1.395 55 M CA -1.923 53.328 55.300 -0.082 0.000 1.117 55 M CB 0.991 33.545 32.600 -0.075 0.000 1.708 55 M HN 0.328 nan 8.290 nan 0.000 0.468 56 P HA -0.087 nan 4.420 nan 0.000 0.269 56 P C 0.423 177.585 177.300 -0.230 0.000 1.211 56 P CA -0.218 62.741 63.100 -0.234 0.000 0.781 56 P CB 0.449 31.827 31.700 -0.535 0.000 0.877 57 L N 3.554 124.734 121.223 -0.072 0.000 2.083 57 L HA -0.147 4.193 4.340 0.000 0.000 0.209 57 L C 1.569 178.441 176.870 0.005 0.000 1.083 57 L CA 1.689 56.526 54.840 -0.006 0.000 0.752 57 L CB -1.686 40.412 42.059 0.065 0.000 0.899 57 L HN 0.459 nan 8.230 nan 0.000 0.433 58 Y N -2.260 118.049 120.300 0.014 0.000 2.473 58 Y HA 0.286 4.836 4.550 0.000 0.000 0.329 58 Y C 1.646 177.548 175.900 0.002 0.000 1.207 58 Y CA -0.204 57.899 58.100 0.004 0.000 1.266 58 Y CB -0.521 37.942 38.460 0.004 0.000 1.091 58 Y HN 0.029 nan 8.280 nan 0.000 0.501 59 R N 0.724 121.046 120.500 -0.296 0.000 2.493 59 R HA 0.151 4.491 4.340 0.000 0.000 0.177 59 R C 1.785 178.015 176.300 -0.116 0.000 0.861 59 R CA 0.586 56.533 56.100 -0.255 0.000 1.083 59 R CB -0.224 29.850 30.300 -0.376 0.000 1.328 59 R HN 0.412 nan 8.270 nan 0.000 0.615 60 R N 1.348 121.787 120.500 -0.101 0.000 2.343 60 R HA 0.119 4.459 4.340 0.000 0.000 0.202 60 R C -0.424 175.865 176.300 -0.018 0.000 1.023 60 R CA 0.478 56.548 56.100 -0.050 0.000 1.084 60 R CB -0.261 30.012 30.300 -0.045 0.000 0.956 60 R HN -0.099 nan 8.270 nan 0.000 0.478 61 L N 2.002 123.219 121.223 -0.010 0.000 2.349 61 L HA 0.453 4.793 4.340 0.000 0.000 0.278 61 L C -2.150 174.732 176.870 0.020 0.000 0.996 61 L CA -2.234 52.620 54.840 0.023 0.000 0.825 61 L CB 1.681 43.767 42.059 0.045 0.000 1.243 61 L HN -0.072 nan 8.230 nan 0.000 0.412 62 P HA 0.142 nan 4.420 nan 0.000 0.269 62 P C -1.112 176.191 177.300 0.006 0.000 1.211 62 P CA -0.255 62.867 63.100 0.037 0.000 0.781 62 P CB 0.303 32.045 31.700 0.070 0.000 0.877 63 K N 1.540 121.920 120.400 -0.034 0.000 2.307 63 K HA 0.402 4.722 4.320 0.000 0.000 0.263 63 K C -0.637 175.908 176.600 -0.091 0.000 0.973 63 K CA -0.561 55.622 56.287 -0.172 0.000 0.846 63 K CB 0.673 33.094 32.500 -0.131 0.000 1.100 63 K HN 0.330 nan 8.250 nan 0.000 0.438 64 F N 0.269 120.249 119.950 0.049 0.000 2.987 64 F HA 0.373 4.900 4.527 0.000 0.000 0.302 64 F C 0.585 176.436 175.800 0.086 0.000 1.221 64 F CA -1.297 56.734 58.000 0.052 0.000 1.307 64 F CB -0.278 38.749 39.000 0.045 0.000 1.108 64 F HN 0.631 nan 8.300 nan 0.000 0.521 65 G N 0.973 109.805 108.800 0.054 0.000 2.647 65 G HA2 0.259 4.219 3.960 0.000 0.000 0.234 65 G HA3 0.259 4.219 3.960 0.000 0.000 0.234 65 G C -1.343 173.742 174.900 0.307 0.000 1.252 65 G CA 0.241 45.407 45.100 0.110 0.000 0.846 65 G HN 0.608 nan 8.290 nan 0.000 0.589 66 F N -0.041 119.947 119.950 0.062 0.000 2.584 66 F HA 0.249 4.776 4.527 0.000 0.000 0.294 66 F C -0.365 175.471 175.800 0.061 0.000 0.954 66 F CA -0.451 57.588 58.000 0.064 0.000 0.963 66 F CB -0.012 39.037 39.000 0.081 0.000 1.295 66 F HN 0.885 nan 8.300 nan 0.000 0.560 67 T N 2.072 116.304 114.554 -0.537 0.000 2.812 67 T HA 0.485 4.835 4.350 0.000 0.000 0.282 67 T C 0.943 175.257 174.700 -0.644 0.000 0.990 67 T CA -0.090 61.749 62.100 -0.435 0.000 0.960 67 T CB 1.590 70.335 68.868 -0.205 0.000 0.948 67 T HN 1.032 nan 8.240 nan 0.000 0.438 68 S N 2.830 118.276 115.700 -0.423 0.000 2.378 68 S HA -0.328 4.142 4.470 0.000 0.000 0.229 68 S C 1.659 176.132 174.600 -0.211 0.000 1.052 68 S CA 1.313 59.340 58.200 -0.289 0.000 1.084 68 S CB -0.800 62.334 63.200 -0.111 0.000 0.950 68 S HN 0.864 nan 8.310 nan 0.000 0.440 69 R N 0.576 120.984 120.500 -0.153 0.000 4.000 69 R HA -0.189 4.151 4.340 0.000 0.000 0.362 69 R C 0.880 177.153 176.300 -0.045 0.000 1.183 69 R CA 1.698 57.742 56.100 -0.094 0.000 1.011 69 R CB -1.595 28.646 30.300 -0.098 0.000 1.501 69 R HN 0.826 nan 8.270 nan 0.000 0.553 70 K N -2.359 118.025 120.400 -0.028 0.000 2.868 70 K HA 0.259 4.579 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 0.501 56.806 56.287 0.030 0.000 1.212 70 K CB -0.245 32.307 32.500 0.087 0.000 1.840 70 K HN 0.032 nan 8.250 nan 0.000 0.571 71 A N 1.406 124.246 122.820 0.033 0.000 2.131 71 A HA -0.037 4.283 4.320 0.000 0.000 0.220 71 A C 2.101 179.691 177.584 0.010 0.000 1.158 71 A CA 1.775 53.836 52.037 0.040 0.000 0.665 71 A CB -0.673 18.342 19.000 0.025 0.000 0.795 71 A HN 0.463 nan 8.150 nan 0.000 0.460 72 A N 0.393 123.203 122.820 -0.017 0.000 2.019 72 A HA -0.009 4.311 4.320 0.000 0.000 0.219 72 A C 1.885 179.444 177.584 -0.042 0.000 1.164 72 A CA 1.360 53.379 52.037 -0.031 0.000 0.644 72 A CB -0.615 18.360 19.000 -0.042 0.000 0.805 72 A HN 1.083 nan 8.150 nan 0.000 0.449 73 I N -4.560 115.974 120.570 -0.060 0.000 3.928 73 I HA 0.238 4.408 4.170 0.000 0.000 0.335 73 I C -0.164 175.889 176.117 -0.107 0.000 1.325 73 I CA -0.088 61.142 61.300 -0.117 0.000 1.107 73 I CB 0.252 38.126 38.000 -0.210 0.000 1.014 73 I HN -0.105 nan 8.210 nan 0.000 0.400 74 T N 2.525 117.073 114.554 -0.010 0.000 2.799 74 T HA 0.721 5.071 4.350 0.000 0.000 0.286 74 T C 0.277 175.000 174.700 0.039 0.000 0.973 74 T CA -0.234 61.905 62.100 0.066 0.000 1.035 74 T CB 1.649 70.596 68.868 0.132 0.000 0.932 74 T HN 0.439 nan 8.240 nan 0.000 0.469 75 A N 2.524 125.372 122.820 0.046 0.000 2.326 75 A HA 0.776 5.096 4.320 0.000 0.000 0.303 75 A C -0.047 177.558 177.584 0.036 0.000 1.164 75 A CA -0.633 51.422 52.037 0.029 0.000 0.929 75 A CB 0.817 19.829 19.000 0.020 0.000 1.363 75 A HN 0.780 nan 8.150 nan 0.000 0.498 76 E N 0.294 120.509 120.200 0.025 0.000 2.908 76 E HA 0.352 4.702 4.350 0.000 0.000 0.291 76 E C -1.439 175.172 176.600 0.018 0.000 1.154 76 E CA -0.248 56.166 56.400 0.023 0.000 0.784 76 E CB 0.377 30.089 29.700 0.020 0.000 1.500 76 E HN 0.552 nan 8.360 nan 0.000 0.382 77 I N 2.435 123.017 120.570 0.019 0.000 2.892 77 I HA 0.065 4.235 4.170 0.000 0.000 0.287 77 I C 0.587 176.711 176.117 0.013 0.000 1.205 77 I CA 0.621 61.930 61.300 0.015 0.000 1.409 77 I CB 0.458 38.468 38.000 0.016 0.000 1.367 77 I HN 0.383 nan 8.210 nan 0.000 0.597 78 R N 5.037 125.543 120.500 0.010 0.000 2.854 78 R HA 0.427 4.767 4.340 0.000 0.000 0.271 78 R C 0.576 176.881 176.300 0.007 0.000 0.996 78 R CA -0.953 55.153 56.100 0.008 0.000 0.961 78 R CB 1.030 31.335 30.300 0.007 0.000 1.182 78 R HN 0.528 nan 8.270 nan 0.000 0.479 79 L N 0.851 122.078 121.223 0.007 0.000 2.046 79 L HA -0.228 4.112 4.340 0.000 0.000 0.208 79 L C 2.305 179.178 176.870 0.005 0.000 1.077 79 L CA 1.981 56.824 54.840 0.006 0.000 0.747 79 L CB -0.423 41.639 42.059 0.005 0.000 0.896 79 L HN 0.827 nan 8.230 nan 0.000 0.432 80 S N -1.053 114.650 115.700 0.005 0.000 2.407 80 S HA -0.165 4.305 4.470 0.000 0.000 0.235 80 S C 0.864 175.466 174.600 0.004 0.000 1.036 80 S CA 1.017 59.219 58.200 0.004 0.000 1.013 80 S CB -0.677 62.526 63.200 0.004 0.000 0.820 80 S HN 0.393 nan 8.310 nan 0.000 0.476 81 D N 1.458 121.860 120.400 0.005 0.000 2.206 81 D HA 0.396 5.036 4.640 0.000 0.000 0.272 81 D C 1.625 177.928 176.300 0.005 0.000 1.196 81 D CA 0.255 54.258 54.000 0.005 0.000 1.012 81 D CB -0.171 40.633 40.800 0.006 0.000 1.139 81 D HN 0.263 nan 8.370 nan 0.000 0.522 82 L N -1.289 119.937 121.223 0.005 0.000 3.417 82 L HA -0.349 3.991 4.340 0.000 0.000 0.368 82 L C 1.708 178.581 176.870 0.004 0.000 0.810 82 L CA 1.810 56.653 54.840 0.005 0.000 3.108 82 L CB -1.553 40.509 42.059 0.006 0.000 0.687 82 L HN 0.477 nan 8.230 nan 0.000 0.756 83 A N 0.125 122.947 122.820 0.004 0.000 2.248 83 A HA -0.011 4.309 4.320 0.000 0.000 0.210 83 A C 1.441 179.027 177.584 0.003 0.000 1.174 83 A CA 1.584 53.623 52.037 0.003 0.000 0.750 83 A CB -0.433 18.569 19.000 0.003 0.000 0.780 83 A HN 0.675 nan 8.150 nan 0.000 0.478 84 K N -1.552 118.850 120.400 0.003 0.000 2.562 84 K HA 0.280 4.600 4.320 0.000 0.000 0.201 84 K C 0.292 176.893 176.600 0.002 0.000 1.131 84 K CA 0.058 56.347 56.287 0.002 0.000 1.059 84 K CB -0.004 32.497 32.500 0.002 0.000 0.913 84 K HN 0.016 nan 8.250 nan 0.000 0.563 85 V N 2.402 122.318 119.914 0.003 0.000 3.623 85 V HA -0.052 4.068 4.120 0.000 0.000 0.274 85 V C -0.310 175.786 176.094 0.003 0.000 1.244 85 V CA 0.875 63.177 62.300 0.004 0.000 1.182 85 V CB -1.505 30.321 31.823 0.005 0.000 0.925 85 V HN 0.676 nan 8.190 nan 0.000 0.462 86 E N -0.034 120.168 120.200 0.002 0.000 5.642 86 E HA 0.037 4.387 4.350 0.000 0.000 0.186 86 E C 0.321 176.923 176.600 0.002 0.000 1.588 86 E CA 1.260 57.661 56.400 0.002 0.000 1.263 86 E CB -1.253 28.448 29.700 0.002 0.000 1.005 86 E HN 1.394 nan 8.360 nan 0.000 0.322 87 G N 2.009 110.810 108.800 0.002 0.000 2.531 87 G HA2 -0.009 3.951 3.960 0.000 0.000 0.274 87 G HA3 -0.009 3.951 3.960 0.000 0.000 0.274 87 G C 0.795 175.696 174.900 0.003 0.000 1.159 87 G CA 0.623 45.724 45.100 0.002 0.000 0.969 87 G HN 1.588 nan 8.290 nan 0.000 0.554 88 G N -2.091 106.711 108.800 0.003 0.000 2.990 88 G HA2 0.662 4.622 3.960 0.000 0.000 0.208 88 G HA3 0.662 4.622 3.960 0.000 0.000 0.208 88 G C 0.770 175.673 174.900 0.005 0.000 1.334 88 G CA 0.820 45.923 45.100 0.004 0.000 1.024 88 G HN 2.359 nan 8.290 nan 0.000 0.574 89 V N -1.028 118.889 119.914 0.005 0.000 4.591 89 V HA -0.185 3.935 4.120 0.000 0.000 0.449 89 V C 0.004 176.102 176.094 0.007 0.000 0.685 89 V CA 0.221 62.525 62.300 0.006 0.000 1.751 89 V CB -0.684 31.143 31.823 0.006 0.000 2.089 89 V HN 0.791 nan 8.190 nan 0.000 0.491 90 V N 7.921 127.840 119.914 0.008 0.000 2.055 90 V HA 0.201 4.321 4.120 0.000 0.000 0.248 90 V C 0.919 177.020 176.094 0.013 0.000 1.476 90 V CA 0.327 62.633 62.300 0.010 0.000 1.417 90 V CB 0.268 32.097 31.823 0.011 0.000 1.465 90 V HN 0.943 nan 8.190 nan 0.000 0.502 91 D N 1.623 122.030 120.400 0.012 0.000 2.364 91 D HA 0.046 4.686 4.640 0.000 0.000 0.236 91 D C 1.483 177.794 176.300 0.018 0.000 1.221 91 D CA -0.067 53.942 54.000 0.014 0.000 0.891 91 D CB 1.161 41.968 40.800 0.011 0.000 1.190 91 D HN 0.304 nan 8.370 nan 0.000 0.449 92 L N 1.212 122.449 121.223 0.023 0.000 1.997 92 L HA -0.225 4.115 4.340 0.000 0.000 0.216 92 L C 1.684 178.565 176.870 0.018 0.000 1.074 92 L CA 1.223 56.081 54.840 0.030 0.000 0.763 92 L CB -0.995 41.086 42.059 0.036 0.000 0.890 92 L HN 0.361 nan 8.230 nan 0.000 0.434 93 N N -0.336 118.370 118.700 0.011 0.000 2.226 93 N HA 0.052 4.792 4.740 0.000 0.000 0.250 93 N C 0.916 176.429 175.510 0.004 0.000 1.276 93 N CA 0.666 53.718 53.050 0.003 0.000 0.924 93 N CB -0.568 37.919 38.487 0.000 0.000 1.162 93 N HN 0.204 nan 8.380 nan 0.000 0.416 94 T N 0.974 115.529 114.554 0.002 0.000 12.996 94 T HA -0.259 4.091 4.350 0.000 0.000 0.419 94 T C 1.691 176.392 174.700 0.002 0.000 1.441 94 T CA 2.249 64.350 62.100 0.002 0.000 2.368 94 T CB -1.509 67.362 68.868 0.005 0.000 2.821 94 T HN 0.369 nan 8.240 nan 0.000 0.685 95 L N 1.766 122.991 121.223 0.003 0.000 2.081 95 L HA -0.141 4.199 4.340 0.000 0.000 0.212 95 L C 2.557 179.427 176.870 -0.001 0.000 1.080 95 L CA 2.281 57.123 54.840 0.003 0.000 0.754 95 L CB -0.630 41.432 42.059 0.005 0.000 0.893 95 L HN 0.389 nan 8.230 nan 0.000 0.433 96 K N 0.187 120.585 120.400 -0.003 0.000 2.057 96 K HA -0.062 4.258 4.320 0.000 0.000 0.207 96 K C 1.900 178.496 176.600 -0.007 0.000 1.049 96 K CA 1.392 57.674 56.287 -0.007 0.000 0.931 96 K CB -0.353 32.140 32.500 -0.011 0.000 0.714 96 K HN 0.328 nan 8.250 nan 0.000 0.440 97 A N 0.352 123.169 122.820 -0.005 0.000 2.276 97 A HA 0.274 4.594 4.320 0.000 0.000 0.212 97 A C 1.360 178.942 177.584 -0.003 0.000 1.230 97 A CA 0.642 52.677 52.037 -0.004 0.000 0.844 97 A CB -0.116 18.882 19.000 -0.003 0.000 0.860 97 A HN 0.274 nan 8.150 nan 0.000 0.486 98 A N -0.883 121.935 122.820 -0.002 0.000 2.603 98 A HA 0.452 4.772 4.320 0.000 0.000 0.277 98 A C 0.383 177.966 177.584 -0.002 0.000 1.158 98 A CA -0.215 51.821 52.037 -0.001 0.000 0.962 98 A CB -0.315 18.685 19.000 0.000 0.000 1.189 98 A HN 0.365 nan 8.150 nan 0.000 0.552 99 N N -0.526 118.172 118.700 -0.003 0.000 2.641 99 N HA -0.167 4.573 4.740 0.000 0.000 0.267 99 N C -0.185 175.323 175.510 -0.003 0.000 1.087 99 N CA 1.120 54.168 53.050 -0.004 0.000 0.731 99 N CB -1.000 37.485 38.487 -0.003 0.000 0.886 99 N HN 0.707 nan 8.380 nan 0.000 0.547 100 I N -0.863 119.705 120.570 -0.003 0.000 3.866 100 I HA 0.125 4.295 4.170 0.000 0.000 0.369 100 I C -0.422 175.695 176.117 -0.001 0.000 1.164 100 I CA -0.106 61.194 61.300 -0.001 0.000 1.073 100 I CB 0.050 38.050 38.000 0.001 0.000 2.519 100 I HN 0.179 nan 8.210 nan 0.000 0.797 101 I N 0.530 121.097 120.570 -0.004 0.000 3.357 101 I HA 0.524 4.694 4.170 0.000 0.000 0.267 101 I C 0.689 176.798 176.117 -0.013 0.000 1.061 101 I CA 0.915 62.212 61.300 -0.006 0.000 1.727 101 I CB 0.482 38.479 38.000 -0.005 0.000 1.756 101 I HN 0.107 nan 8.210 nan 0.000 0.402 102 G N 1.412 110.201 108.800 -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 -0.089 174.794 174.900 -0.030 0.000 1.551 102 G CA -0.573 44.513 45.100 -0.023 0.000 0.946 102 G HN 0.040 nan 8.290 nan 0.000 0.662 103 I N 0.953 121.507 120.570 -0.027 0.000 2.479 103 I HA -0.217 3.953 4.170 0.000 0.000 0.258 103 I C 2.644 178.736 176.117 -0.043 0.000 1.165 103 I CA 1.619 62.901 61.300 -0.030 0.000 1.422 103 I CB 0.025 38.010 38.000 -0.025 0.000 1.087 103 I HN 0.560 nan 8.210 nan 0.000 0.441 104 Q N -0.282 119.489 119.800 -0.049 0.000 2.302 104 Q HA 0.154 4.494 4.340 0.000 0.000 0.202 104 Q C 1.055 176.998 176.000 -0.095 0.000 0.936 104 Q CA 0.267 56.031 55.803 -0.066 0.000 0.886 104 Q CB 0.161 28.864 28.738 -0.058 0.000 0.986 104 Q HN 0.351 nan 8.270 nan 0.000 0.487 105 I N 1.506 122.025 120.570 -0.085 0.000 3.094 105 I HA -0.154 4.016 4.170 0.000 0.000 0.291 105 I C 1.270 177.289 176.117 -0.163 0.000 1.250 105 I CA 1.088 62.322 61.300 -0.110 0.000 1.401 105 I CB 0.142 38.105 38.000 -0.062 0.000 1.343 105 I HN 0.244 nan 8.210 nan 0.000 0.599 106 E N 1.841 121.881 120.200 -0.267 0.000 2.684 106 E HA 0.169 4.519 4.350 0.000 0.000 0.204 106 E C -0.801 175.670 176.600 -0.215 0.000 0.900 106 E CA 0.081 56.254 56.400 -0.378 0.000 1.481 106 E CB 0.514 29.751 29.700 -0.771 0.000 1.468 106 E HN 0.351 nan 8.360 nan 0.000 0.778 107 F N 1.008 120.957 119.950 -0.001 0.000 2.492 107 F HA 0.759 5.286 4.527 0.000 0.000 0.327 107 F C 0.125 175.925 175.800 -0.000 0.000 1.079 107 F CA -1.468 56.532 58.000 -0.000 0.000 0.967 107 F CB 1.737 40.737 39.000 0.001 0.000 1.169 107 F HN -0.098 nan 8.300 nan 0.000 0.472 108 A N 2.208 125.147 122.820 0.197 0.000 2.612 108 A HA 0.778 5.098 4.320 0.000 0.000 0.293 108 A C -1.306 176.322 177.584 0.073 0.000 1.075 108 A CA -0.957 51.142 52.037 0.104 0.000 0.680 108 A CB 2.036 21.076 19.000 0.067 0.000 1.279 108 A HN 0.552 nan 8.150 nan 0.000 0.411 109 K N 0.667 121.097 120.400 0.050 0.000 2.328 109 K HA 0.520 4.840 4.320 0.000 0.000 0.246 109 K C 0.665 177.280 176.600 0.025 0.000 0.955 109 K CA -0.678 55.629 56.287 0.033 0.000 0.817 109 K CB 2.050 34.566 32.500 0.027 0.000 1.208 109 K HN 0.367 nan 8.250 nan 0.000 0.432 110 V N 1.475 121.400 119.914 0.018 0.000 2.255 110 V HA -0.127 3.993 4.120 0.000 0.000 0.243 110 V C 0.816 176.917 176.094 0.012 0.000 1.038 110 V CA 0.809 63.118 62.300 0.015 0.000 1.008 110 V CB -0.498 31.332 31.823 0.011 0.000 0.645 110 V HN 0.701 nan 8.190 nan 0.000 0.449 111 I N -1.447 119.130 120.570 0.011 0.000 9.182 111 I HA -0.220 3.950 4.170 0.000 0.000 0.126 111 I C -0.475 175.646 176.117 0.008 0.000 1.859 111 I CA 0.232 61.537 61.300 0.009 0.000 2.053 111 I CB -0.930 37.077 38.000 0.011 0.000 3.954 111 I HN 0.335 nan 8.210 nan 0.000 0.174 112 L N 3.455 124.682 121.223 0.007 0.000 2.264 112 L HA 0.674 5.014 4.340 0.000 0.000 0.289 112 L C 0.902 177.775 176.870 0.006 0.000 1.044 112 L CA 0.232 55.075 54.840 0.005 0.000 0.807 112 L CB 1.341 43.403 42.059 0.004 0.000 1.192 112 L HN 0.789 nan 8.230 nan 0.000 0.425 113 A N 3.337 126.160 122.820 0.005 0.000 2.013 113 A HA 0.555 4.875 4.320 0.000 0.000 0.204 113 A C 1.317 178.904 177.584 0.004 0.000 1.262 113 A CA 0.550 52.590 52.037 0.005 0.000 0.800 113 A CB 0.166 19.169 19.000 0.005 0.000 0.909 113 A HN 1.374 nan 8.150 nan 0.000 0.472 114 G N -0.661 108.142 108.800 0.004 0.000 2.148 114 G HA2 0.063 4.023 3.960 0.000 0.000 0.120 114 G HA3 0.063 4.023 3.960 0.000 0.000 0.120 114 G C -0.548 174.354 174.900 0.003 0.000 1.034 114 G CA 0.088 45.190 45.100 0.003 0.000 0.710 114 G HN 0.518 nan 8.290 nan 0.000 0.495 115 E N -1.579 118.623 120.200 0.003 0.000 2.413 115 E HA 0.838 5.188 4.350 0.000 0.000 0.277 115 E C 0.241 176.843 176.600 0.003 0.000 0.958 115 E CA -0.151 56.251 56.400 0.003 0.000 0.779 115 E CB 2.793 32.495 29.700 0.003 0.000 1.278 115 E HN 0.949 nan 8.360 nan 0.000 0.456 116 V N -0.067 119.848 119.914 0.003 0.000 6.328 116 V HA -0.031 4.089 4.120 0.000 0.000 0.084 116 V C 0.283 176.378 176.094 0.003 0.000 1.002 116 V CA 1.398 63.700 62.300 0.003 0.000 0.700 116 V CB 0.036 31.861 31.823 0.003 0.000 1.005 116 V HN 0.834 nan 8.190 nan 0.000 0.719 117 T N 0.927 115.482 114.554 0.002 0.000 13.302 117 T HA -0.333 4.017 4.350 0.000 0.000 0.419 117 T C 0.878 175.580 174.700 0.002 0.000 1.442 117 T CA 2.812 64.913 62.100 0.002 0.000 2.360 117 T CB -2.075 66.794 68.868 0.002 0.000 2.805 117 T HN 1.793 nan 8.240 nan 0.000 0.605 118 T N 5.284 119.840 114.554 0.002 0.000 2.851 118 T HA 0.458 4.808 4.350 0.000 0.000 0.298 118 T C -2.871 171.830 174.700 0.003 0.000 0.977 118 T CA -1.536 60.566 62.100 0.002 0.000 1.126 118 T CB 0.795 69.664 68.868 0.002 0.000 0.916 118 T HN 0.149 nan 8.240 nan 0.000 0.529 119 P HA 0.288 nan 4.420 nan 0.000 0.267 119 P C -1.088 176.214 177.300 0.003 0.000 1.205 119 P CA -0.230 62.871 63.100 0.003 0.000 0.765 119 P CB 0.600 32.301 31.700 0.002 0.000 0.828 120 V N 2.023 121.940 119.914 0.003 0.000 3.078 120 V HA 0.615 4.735 4.120 0.000 0.000 0.311 120 V C 0.072 176.169 176.094 0.004 0.000 1.138 120 V CA -0.752 61.550 62.300 0.004 0.000 1.007 120 V CB 2.376 34.202 31.823 0.005 0.000 1.045 120 V HN 0.559 nan 8.190 nan 0.000 0.432 121 T N -0.821 113.736 114.554 0.005 0.000 3.250 121 T HA 0.461 4.811 4.350 0.000 0.000 0.391 121 T C -0.344 174.360 174.700 0.007 0.000 1.502 121 T CA -0.529 61.575 62.100 0.005 0.000 1.320 121 T CB 0.284 69.155 68.868 0.005 0.000 1.102 121 T HN 0.957 nan 8.240 nan 0.000 0.610 122 V N 1.065 120.984 119.914 0.008 0.000 2.584 122 V HA 0.390 4.510 4.120 0.000 0.000 0.303 122 V C 0.496 176.596 176.094 0.011 0.000 1.035 122 V CA -0.421 61.885 62.300 0.010 0.000 1.172 122 V CB -0.220 31.610 31.823 0.011 0.000 0.896 122 V HN 0.714 nan 8.190 nan 0.000 0.486 123 R N 3.575 124.083 120.500 0.013 0.000 2.562 123 R HA 0.559 4.899 4.340 0.000 0.000 0.298 123 R C 0.712 177.023 176.300 0.020 0.000 0.961 123 R CA 0.050 56.158 56.100 0.014 0.000 0.881 123 R CB 1.378 31.686 30.300 0.012 0.000 1.159 123 R HN 1.594 nan 8.270 nan 0.000 0.450 124 G N 3.296 112.109 108.800 0.021 0.000 2.352 124 G HA2 -0.251 3.709 3.960 0.000 0.000 0.283 124 G HA3 -0.251 3.709 3.960 0.000 0.000 0.283 124 G C -0.432 174.491 174.900 0.038 0.000 0.946 124 G CA 0.674 45.792 45.100 0.029 0.000 1.317 124 G HN 0.470 nan 8.290 nan 0.000 0.478 125 L N -1.545 119.697 121.223 0.031 0.000 3.064 125 L HA 0.674 5.014 4.340 0.000 0.000 0.282 125 L C 0.191 177.072 176.870 0.019 0.000 1.045 125 L CA -1.434 53.428 54.840 0.036 0.000 0.986 125 L CB 1.433 43.513 42.059 0.035 0.000 1.571 125 L HN 0.316 nan 8.230 nan 0.000 0.377 126 R N -0.351 120.161 120.500 0.020 0.000 2.828 126 R HA 0.869 5.209 4.340 0.000 0.000 0.264 126 R C -1.542 174.764 176.300 0.010 0.000 1.022 126 R CA -0.662 55.442 56.100 0.007 0.000 1.021 126 R CB 2.340 32.639 30.300 -0.002 0.000 1.163 126 R HN 0.300 nan 8.270 nan 0.000 0.494 127 V N 0.616 120.532 119.914 0.004 0.000 2.924 127 V HA 0.372 4.492 4.120 0.000 0.000 0.300 127 V C -0.851 175.244 176.094 0.002 0.000 1.227 127 V CA -0.549 61.754 62.300 0.005 0.000 0.954 127 V CB 2.346 34.172 31.823 0.005 0.000 1.055 127 V HN 0.959 nan 8.190 nan 0.000 0.429 128 T N 2.704 117.260 114.554 0.004 0.000 2.856 128 T HA 0.217 4.567 4.350 0.000 0.000 0.306 128 T C 1.006 175.707 174.700 0.001 0.000 1.062 128 T CA 0.200 62.302 62.100 0.002 0.000 1.083 128 T CB 0.663 69.533 68.868 0.004 0.000 0.984 128 T HN 1.065 nan 8.240 nan 0.000 0.542 129 K N 0.337 120.737 120.400 0.000 0.000 2.555 129 K HA 0.102 4.422 4.320 0.000 0.000 0.193 129 K C 1.799 178.399 176.600 0.001 0.000 1.032 129 K CA 0.768 57.055 56.287 -0.000 0.000 1.004 129 K CB -0.373 32.126 32.500 -0.001 0.000 0.804 129 K HN 0.693 nan 8.250 nan 0.000 0.496 130 G N 0.279 109.079 108.800 0.001 0.000 2.545 130 G HA2 0.040 4.000 3.960 0.000 0.000 0.212 130 G HA3 0.040 4.000 3.960 0.000 0.000 0.212 130 G C 1.463 176.364 174.900 0.002 0.000 1.144 130 G CA 0.300 45.401 45.100 0.002 0.000 0.813 130 G HN 0.377 nan 8.290 nan 0.000 0.531 131 A N 0.639 123.461 122.820 0.003 0.000 1.943 131 A HA 0.231 4.551 4.320 0.000 0.000 0.213 131 A C 2.161 179.747 177.584 0.003 0.000 1.181 131 A CA 1.120 53.159 52.037 0.004 0.000 0.653 131 A CB -0.313 18.690 19.000 0.005 0.000 0.833 131 A HN 0.246 nan 8.150 nan 0.000 0.451 132 R N -0.088 120.414 120.500 0.003 0.000 2.249 132 R HA -0.134 4.206 4.340 0.000 0.000 0.230 132 R C 1.826 178.127 176.300 0.002 0.000 1.121 132 R CA 1.381 57.483 56.100 0.002 0.000 0.997 132 R CB -0.212 30.088 30.300 0.001 0.000 0.867 132 R HN 0.467 nan 8.270 nan 0.000 0.465 133 A N 0.086 122.907 122.820 0.002 0.000 1.901 133 A HA 0.206 4.526 4.320 0.000 0.000 0.210 133 A C 2.227 179.812 177.584 0.002 0.000 1.208 133 A CA 0.674 52.712 52.037 0.001 0.000 0.644 133 A CB -0.464 18.537 19.000 0.001 0.000 0.863 133 A HN 0.401 nan 8.150 nan 0.000 0.454 134 A N 0.031 122.853 122.820 0.002 0.000 1.933 134 A HA -0.102 4.218 4.320 0.000 0.000 0.218 134 A C 2.126 179.712 177.584 0.003 0.000 1.175 134 A CA 1.528 53.566 52.037 0.002 0.000 0.628 134 A CB -0.597 18.405 19.000 0.003 0.000 0.814 134 A HN 0.611 nan 8.150 nan 0.000 0.444 135 I N -0.682 119.890 120.570 0.003 0.000 2.252 135 I HA -0.211 3.959 4.170 0.000 0.000 0.245 135 I C 2.187 178.305 176.117 0.003 0.000 1.102 135 I CA 1.721 63.023 61.300 0.003 0.000 1.385 135 I CB -0.143 37.859 38.000 0.004 0.000 1.064 135 I HN 0.415 nan 8.210 nan 0.000 0.414 136 E N 0.656 120.858 120.200 0.002 0.000 2.274 136 E HA -0.087 4.263 4.350 0.000 0.000 0.194 136 E C 2.009 178.610 176.600 0.002 0.000 0.996 136 E CA 0.752 57.153 56.400 0.002 0.000 0.840 136 E CB -0.076 29.625 29.700 0.001 0.000 0.772 136 E HN 0.593 nan 8.360 nan 0.000 0.491 137 A N 0.753 123.574 122.820 0.002 0.000 2.216 137 A HA 0.077 4.397 4.320 0.000 0.000 0.214 137 A C 1.661 179.246 177.584 0.002 0.000 1.160 137 A CA 1.190 53.228 52.037 0.002 0.000 0.725 137 A CB -0.022 18.979 19.000 0.002 0.000 0.784 137 A HN 0.188 nan 8.150 nan 0.000 0.472 138 A N -1.762 121.059 122.820 0.002 0.000 2.610 138 A HA 0.500 4.820 4.320 0.000 0.000 0.290 138 A C 1.179 178.764 177.584 0.002 0.000 1.001 138 A CA 0.580 52.619 52.037 0.002 0.000 1.004 138 A CB -0.854 18.147 19.000 0.002 0.000 1.220 138 A HN 1.741 nan 8.150 nan 0.000 0.507 139 G N -0.262 108.539 108.800 0.002 0.000 2.305 139 G HA2 0.015 3.975 3.960 0.000 0.000 0.287 139 G HA3 0.015 3.975 3.960 0.000 0.000 0.287 139 G C 0.618 175.519 174.900 0.002 0.000 1.036 139 G CA 0.456 45.557 45.100 0.002 0.000 0.887 139 G HN 1.496 nan 8.290 nan 0.000 0.505 140 G N -0.857 107.945 108.800 0.002 0.000 2.425 140 G HA2 0.590 4.550 3.960 0.000 0.000 0.302 140 G HA3 0.590 4.550 3.960 0.000 0.000 0.302 140 G C -0.159 174.743 174.900 0.003 0.000 1.159 140 G CA -0.284 44.818 45.100 0.003 0.000 0.865 140 G HN 0.376 nan 8.290 nan 0.000 0.515 141 K N 0.676 121.078 120.400 0.003 0.000 2.259 141 K HA 0.541 4.861 4.320 0.000 0.000 0.249 141 K C -1.351 175.251 176.600 0.004 0.000 0.942 141 K CA -0.732 55.557 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 0.228 nan 8.250 nan 0.000 0.428 142 I N 4.006 124.578 120.570 0.003 0.000 2.441 142 I HA 0.119 4.289 4.170 0.000 0.000 0.295 142 I C 1.431 177.551 176.117 0.004 0.000 0.994 142 I CA -0.414 60.889 61.300 0.004 0.000 1.144 142 I CB 1.811 39.813 38.000 0.003 0.000 1.314 142 I HN 0.702 nan 8.210 nan 0.000 0.445 143 E N 4.584 124.788 120.200 0.006 0.000 1.994 143 E HA -0.045 4.305 4.350 0.000 0.000 0.197 143 E C 0.305 176.908 176.600 0.004 0.000 0.982 143 E CA 0.422 56.826 56.400 0.006 0.000 0.855 143 E CB -0.346 29.360 29.700 0.010 0.000 0.806 143 E HN 0.558 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 -0.001 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