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 2r8y_1_I DATA FIRST_RESID 8 DATA SEQUENCE LATCYGPVSA DVMAKAENIR LLILDVDGVL SDGLIYMGNN GEELKAFNVR DATA SEQUENCE DGYGIRCALT SDIEVAIITG RKAKLVEDRC ATLGITHLYQ GQSNKLIAFS DATA SEQUENCE DLLEKLAIAP ENVAYVGDDL IDWPVMEKVG LSVAVADAHP LLIPRADYVT DATA SEQUENCE RIAGGRGAVR EVCDLLLLAQ GKLDEAKGQS I 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.884 176.870 0.023 0.000 1.165 8 L CA 0.000 54.849 54.840 0.015 0.000 0.813 8 L CB 0.000 42.070 42.059 0.019 0.000 0.961 9 A N 1.641 124.475 122.820 0.022 0.000 2.409 9 A HA 0.668 4.988 4.320 -0.000 0.000 0.262 9 A C 0.660 178.263 177.584 0.031 0.000 1.113 9 A CA 0.657 52.711 52.037 0.027 0.000 0.790 9 A CB -0.205 18.805 19.000 0.018 0.000 1.046 9 A HN 2.009 nan 8.150 nan 0.000 0.496 10 T N -1.648 112.936 114.554 0.050 0.000 2.864 10 T HA 0.342 4.692 4.350 -0.000 0.000 0.289 10 T C 0.906 175.624 174.700 0.030 0.000 1.082 10 T CA -0.003 62.135 62.100 0.063 0.000 1.009 10 T CB 0.713 69.660 68.868 0.132 0.000 1.234 10 T HN 1.381 nan 8.240 nan 0.000 0.526 11 C N -0.306 118.967 119.300 -0.045 0.000 2.539 11 C HA 0.328 4.788 4.460 -0.000 0.000 0.271 11 C C 1.247 176.036 174.990 -0.334 0.000 1.412 11 C CA -0.400 58.489 59.018 -0.216 0.000 1.729 11 C CB -2.481 25.066 27.740 -0.321 0.000 1.739 11 C HN 0.778 nan 8.230 nan 0.000 0.570 12 Y N 1.716 122.050 120.300 0.056 0.000 2.467 12 Y HA 0.493 5.043 4.550 -0.000 0.000 0.250 12 Y C 1.484 177.427 175.900 0.073 0.000 1.155 12 Y CA 0.585 58.727 58.100 0.070 0.000 1.249 12 Y CB 0.014 38.538 38.460 0.105 0.000 1.146 12 Y HN 0.595 nan 8.280 nan 0.000 0.524 13 G N 0.228 109.128 108.800 0.167 0.000 2.497 13 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.686 13 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.686 13 G C -3.141 171.836 174.900 0.128 0.000 1.288 13 G CA -1.645 43.530 45.100 0.126 0.000 0.899 13 G HN -0.171 nan 8.290 nan 0.000 0.608 14 P HA 0.405 nan 4.420 nan 0.000 0.267 14 P C 0.299 177.664 177.300 0.108 0.000 1.200 14 P CA 0.153 63.302 63.100 0.082 0.000 0.772 14 P CB 1.069 32.807 31.700 0.062 0.000 0.855 15 V N -0.692 119.268 119.914 0.077 0.000 2.962 15 V HA 0.708 4.827 4.120 -0.000 0.000 0.313 15 V C -0.058 176.062 176.094 0.044 0.000 1.099 15 V CA -1.065 61.279 62.300 0.072 0.000 0.971 15 V CB 1.672 33.480 31.823 -0.024 0.000 1.028 15 V HN 0.599 nan 8.190 nan 0.000 0.430 16 S N 2.569 118.301 115.700 0.054 0.000 2.579 16 S HA 0.503 4.973 4.470 -0.000 0.000 0.275 16 S C 1.435 176.046 174.600 0.018 0.000 1.345 16 S CA 0.166 58.390 58.200 0.040 0.000 1.031 16 S CB 1.180 64.411 63.200 0.052 0.000 0.892 16 S HN 2.077 nan 8.310 nan 0.000 0.529 17 A N 1.297 124.128 122.820 0.017 0.000 1.978 17 A HA -0.112 4.208 4.320 -0.000 0.000 0.220 17 A C 1.813 179.402 177.584 0.008 0.000 1.170 17 A CA 1.982 54.025 52.037 0.010 0.000 0.636 17 A CB -1.267 17.741 19.000 0.012 0.000 0.810 17 A HN 0.992 nan 8.150 nan 0.000 0.448 18 D N -0.702 119.708 120.400 0.017 0.000 2.117 18 D HA -0.102 4.538 4.640 -0.000 0.000 0.198 18 D C 1.794 178.102 176.300 0.014 0.000 0.982 18 D CA 1.404 55.415 54.000 0.019 0.000 0.828 18 D CB -0.059 40.759 40.800 0.030 0.000 0.967 18 D HN 0.138 nan 8.370 nan 0.000 0.464 19 V N 0.268 120.188 119.914 0.010 0.000 2.295 19 V HA -0.232 3.887 4.120 -0.000 0.000 0.246 19 V C 2.457 178.519 176.094 -0.054 0.000 1.049 19 V CA 1.771 64.060 62.300 -0.019 0.000 1.024 19 V CB -0.509 31.290 31.823 -0.041 0.000 0.648 19 V HN 0.275 nan 8.190 nan 0.000 0.447 20 M N 0.547 120.116 119.600 -0.051 0.000 2.108 20 M HA -0.121 4.359 4.480 -0.000 0.000 0.261 20 M C 2.044 178.329 176.300 -0.025 0.000 1.066 20 M CA 2.210 57.482 55.300 -0.047 0.000 1.107 20 M CB -0.694 31.887 32.600 -0.031 0.000 1.356 20 M HN 0.286 nan 8.290 nan 0.000 0.406 21 A N -0.543 122.270 122.820 -0.011 0.000 1.902 21 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 21 A C 2.163 179.747 177.584 -0.001 0.000 1.181 21 A CA 1.937 53.972 52.037 -0.003 0.000 0.623 21 A CB -0.599 18.403 19.000 0.004 0.000 0.818 21 A HN 0.562 nan 8.150 nan 0.000 0.443 22 K N -0.301 120.100 120.400 0.001 0.000 2.026 22 K HA -0.025 4.295 4.320 -0.000 0.000 0.208 22 K C 2.309 178.910 176.600 0.002 0.000 1.048 22 K CA 1.108 57.399 56.287 0.008 0.000 0.929 22 K CB -0.338 32.172 32.500 0.017 0.000 0.713 22 K HN 0.422 nan 8.250 nan 0.000 0.439 23 A N 1.601 124.411 122.820 -0.016 0.000 1.940 23 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 23 A C 2.092 179.669 177.584 -0.011 0.000 1.176 23 A CA 1.530 53.553 52.037 -0.023 0.000 0.631 23 A CB -0.417 18.548 19.000 -0.057 0.000 0.814 23 A HN 0.262 nan 8.150 nan 0.000 0.446 24 E N 0.342 120.536 120.200 -0.009 0.000 2.160 24 E HA -0.206 4.143 4.350 -0.000 0.000 0.195 24 E C 0.929 177.530 176.600 0.001 0.000 0.991 24 E CA 1.479 57.877 56.400 -0.004 0.000 0.810 24 E CB -0.236 29.463 29.700 -0.003 0.000 0.742 24 E HN 0.676 nan 8.360 nan 0.000 0.466 25 N N -0.247 118.456 118.700 0.004 0.000 2.336 25 N HA 0.047 4.787 4.740 -0.000 0.000 0.189 25 N C -0.287 175.230 175.510 0.011 0.000 1.113 25 N CA -0.052 53.002 53.050 0.007 0.000 0.858 25 N CB 0.399 38.891 38.487 0.009 0.000 0.970 25 N HN 0.052 nan 8.380 nan 0.000 0.471 26 I N 1.125 121.702 120.570 0.012 0.000 2.396 26 I HA 0.098 4.268 4.170 -0.000 0.000 0.289 26 I C 1.108 177.233 176.117 0.014 0.000 1.056 26 I CA 0.276 61.587 61.300 0.018 0.000 1.365 26 I CB 0.992 39.004 38.000 0.021 0.000 1.407 26 I HN 0.121 nan 8.210 nan 0.000 0.509 27 R N 4.290 124.799 120.500 0.015 0.000 2.344 27 R HA 0.281 4.621 4.340 -0.000 0.000 0.209 27 R C -0.386 175.922 176.300 0.013 0.000 0.886 27 R CA -0.153 55.953 56.100 0.010 0.000 1.040 27 R CB 0.626 30.928 30.300 0.003 0.000 1.114 27 R HN 0.394 nan 8.270 nan 0.000 0.547 28 L N 1.386 122.623 121.223 0.023 0.000 2.406 28 L HA 0.446 4.785 4.340 -0.000 0.000 0.272 28 L C -1.556 175.342 176.870 0.046 0.000 0.980 28 L CA -1.021 53.838 54.840 0.030 0.000 0.831 28 L CB 1.795 43.869 42.059 0.025 0.000 1.253 28 L HN -0.144 nan 8.230 nan 0.000 0.406 29 L N 6.546 127.791 121.223 0.036 0.000 2.280 29 L HA 0.634 4.974 4.340 -0.000 0.000 0.287 29 L C -0.985 175.890 176.870 0.009 0.000 1.023 29 L CA 0.029 54.884 54.840 0.025 0.000 0.819 29 L CB 0.859 42.926 42.059 0.012 0.000 1.212 29 L HN 0.549 nan 8.230 nan 0.000 0.420 30 I N 6.041 126.600 120.570 -0.017 0.000 2.392 30 I HA 0.405 4.575 4.170 -0.000 0.000 0.295 30 I C -0.665 175.231 176.117 -0.367 0.000 0.985 30 I CA -0.599 60.640 61.300 -0.102 0.000 1.221 30 I CB 1.438 39.453 38.000 0.025 0.000 1.366 30 I HN 0.475 nan 8.210 nan 0.000 0.467 31 L N 4.531 125.576 121.223 -0.297 0.000 2.386 31 L HA 0.441 4.781 4.340 -0.000 0.000 0.271 31 L C -0.570 176.150 176.870 -0.250 0.000 0.993 31 L CA -0.770 53.889 54.840 -0.301 0.000 0.819 31 L CB 2.154 44.150 42.059 -0.105 0.000 1.294 31 L HN 0.523 nan 8.230 nan 0.000 0.414 32 D N 0.842 121.100 120.400 -0.237 0.000 2.344 32 D HA 0.276 4.915 4.640 -0.000 0.000 0.244 32 D C 0.423 176.744 176.300 0.035 0.000 1.134 32 D CA -0.324 53.662 54.000 -0.023 0.000 0.930 32 D CB 1.780 42.619 40.800 0.065 0.000 1.175 32 D HN 0.180 nan 8.370 nan 0.000 0.437 33 V N 0.971 120.937 119.914 0.085 0.000 2.423 33 V HA 0.014 4.134 4.120 -0.000 0.000 0.233 33 V C 0.340 176.486 176.094 0.088 0.000 1.067 33 V CA 0.739 63.116 62.300 0.128 0.000 1.073 33 V CB -0.389 31.539 31.823 0.174 0.000 0.715 33 V HN 0.616 nan 8.190 nan 0.000 0.485 34 D N 0.955 121.393 120.400 0.064 0.000 2.363 34 D HA 0.354 4.994 4.640 -0.000 0.000 0.263 34 D C 1.075 177.393 176.300 0.030 0.000 1.258 34 D CA 1.354 55.370 54.000 0.028 0.000 0.907 34 D CB 0.850 41.663 40.800 0.022 0.000 1.107 34 D HN 0.621 nan 8.370 nan 0.000 0.495 35 G N 1.302 110.112 108.800 0.016 0.000 2.175 35 G HA2 -0.289 3.670 3.960 -0.000 0.000 0.244 35 G HA3 -0.289 3.670 3.960 -0.000 0.000 0.244 35 G C 0.811 175.730 174.900 0.031 0.000 0.982 35 G CA 0.251 45.364 45.100 0.022 0.000 0.641 35 G HN 0.474 nan 8.290 nan 0.000 0.527 36 V N -0.059 119.879 119.914 0.040 0.000 3.001 36 V HA 0.343 4.462 4.120 -0.000 0.000 0.228 36 V C 2.381 178.508 176.094 0.056 0.000 1.204 36 V CA 1.188 63.513 62.300 0.041 0.000 1.247 36 V CB -0.246 31.597 31.823 0.033 0.000 1.093 36 V HN 0.188 nan 8.190 nan 0.000 0.504 37 L N 1.173 122.449 121.223 0.088 0.000 2.478 37 L HA 0.116 4.456 4.340 -0.000 0.000 0.223 37 L C 1.059 177.997 176.870 0.114 0.000 1.140 37 L CA 0.866 55.801 54.840 0.159 0.000 0.842 37 L CB -0.019 42.214 42.059 0.289 0.000 0.953 37 L HN 0.545 nan 8.230 nan 0.000 0.452 38 S N -2.525 113.188 115.700 0.022 0.000 2.732 38 S HA 0.235 4.705 4.470 -0.000 0.000 0.293 38 S C -0.009 174.582 174.600 -0.014 0.000 1.159 38 S CA -0.470 57.700 58.200 -0.050 0.000 0.847 38 S CB 1.466 64.576 63.200 -0.150 0.000 1.169 38 S HN 0.162 nan 8.310 nan 0.000 0.501 39 D N -1.020 119.369 120.400 -0.017 0.000 2.336 39 D HA 0.268 4.907 4.640 -0.000 0.000 0.228 39 D C 1.315 177.605 176.300 -0.017 0.000 1.120 39 D CA 0.548 54.544 54.000 -0.006 0.000 0.839 39 D CB -0.461 40.341 40.800 0.003 0.000 0.932 39 D HN 1.385 nan 8.370 nan 0.000 0.509 40 G N 0.086 108.870 108.800 -0.026 0.000 2.194 40 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.236 40 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.236 40 G C 0.083 174.947 174.900 -0.060 0.000 0.987 40 G CA 0.114 45.197 45.100 -0.030 0.000 0.635 40 G HN 0.391 nan 8.290 nan 0.000 0.520 41 L N 1.647 122.820 121.223 -0.085 0.000 2.349 41 L HA 0.543 4.883 4.340 -0.000 0.000 0.275 41 L C 0.315 177.085 176.870 -0.167 0.000 1.115 41 L CA -0.803 53.928 54.840 -0.182 0.000 0.820 41 L CB 0.963 42.845 42.059 -0.295 0.000 1.135 41 L HN -0.029 nan 8.230 nan 0.000 0.445 42 I N 3.288 123.730 120.570 -0.213 0.000 2.382 42 I HA 0.243 4.412 4.170 -0.000 0.000 0.285 42 I C -0.517 175.493 176.117 -0.178 0.000 1.007 42 I CA -0.550 60.683 61.300 -0.112 0.000 1.142 42 I CB 0.934 38.899 38.000 -0.059 0.000 1.289 42 I HN 0.375 nan 8.210 nan 0.000 0.453 43 Y N 6.510 126.792 120.300 -0.030 0.000 2.350 43 Y HA 0.500 5.050 4.550 -0.000 0.000 0.340 43 Y C 0.446 176.340 175.900 -0.011 0.000 1.006 43 Y CA -0.214 57.874 58.100 -0.020 0.000 1.166 43 Y CB 1.156 39.602 38.460 -0.023 0.000 1.168 43 Y HN 0.405 nan 8.280 nan 0.000 0.502 44 M N 2.983 122.646 119.600 0.106 0.000 2.326 44 M HA 0.551 5.030 4.480 -0.000 0.000 0.306 44 M C 0.217 176.554 176.300 0.061 0.000 1.054 44 M CA -0.578 54.761 55.300 0.064 0.000 0.922 44 M CB 2.189 34.805 32.600 0.026 0.000 1.632 44 M HN 0.808 nan 8.290 nan 0.000 0.436 45 G N 0.775 109.605 108.800 0.051 0.000 2.509 45 G HA2 0.317 4.277 3.960 -0.000 0.000 0.328 45 G HA3 0.317 4.277 3.960 -0.000 0.000 0.328 45 G C 0.243 175.160 174.900 0.028 0.000 1.194 45 G CA -0.559 44.566 45.100 0.041 0.000 0.967 45 G HN 0.723 nan 8.290 nan 0.000 0.488 46 N N -0.171 118.543 118.700 0.023 0.000 2.244 46 N HA -0.092 4.648 4.740 -0.000 0.000 0.183 46 N C 1.370 176.889 175.510 0.016 0.000 1.016 46 N CA 0.798 53.858 53.050 0.017 0.000 0.866 46 N CB 0.011 38.507 38.487 0.015 0.000 0.980 46 N HN 0.583 nan 8.380 nan 0.000 0.430 47 N N -0.305 118.405 118.700 0.017 0.000 2.313 47 N HA 0.171 4.911 4.740 -0.000 0.000 0.207 47 N C 0.552 176.073 175.510 0.017 0.000 1.141 47 N CA 0.197 53.256 53.050 0.015 0.000 0.830 47 N CB 0.515 39.010 38.487 0.013 0.000 1.008 47 N HN 0.162 nan 8.380 nan 0.000 0.481 48 G N 0.937 109.749 108.800 0.019 0.000 2.143 48 G HA2 -0.288 3.671 3.960 -0.000 0.000 0.249 48 G HA3 -0.288 3.671 3.960 -0.000 0.000 0.249 48 G C -0.231 174.685 174.900 0.026 0.000 0.981 48 G CA -0.133 44.979 45.100 0.021 0.000 0.665 48 G HN 0.371 nan 8.290 nan 0.000 0.528 49 E N 0.373 120.590 120.200 0.028 0.000 2.404 49 E HA 0.544 4.894 4.350 -0.000 0.000 0.261 49 E C 0.399 177.026 176.600 0.045 0.000 1.074 49 E CA 0.239 56.658 56.400 0.033 0.000 0.917 49 E CB 0.889 30.607 29.700 0.029 0.000 0.965 49 E HN 0.482 nan 8.360 nan 0.000 0.433 50 E N 1.966 122.195 120.200 0.049 0.000 2.290 50 E HA 0.373 4.723 4.350 -0.000 0.000 0.274 50 E C -1.550 175.091 176.600 0.068 0.000 0.889 50 E CA -0.513 55.927 56.400 0.067 0.000 0.760 50 E CB 0.910 30.645 29.700 0.059 0.000 1.206 50 E HN 0.386 nan 8.360 nan 0.000 0.419 51 L N 3.007 124.288 121.223 0.096 0.000 2.341 51 L HA 0.652 4.992 4.340 -0.000 0.000 0.267 51 L C -0.337 176.589 176.870 0.093 0.000 1.009 51 L CA -0.887 53.985 54.840 0.054 0.000 0.819 51 L CB 2.120 44.140 42.059 -0.065 0.000 1.323 51 L HN 0.397 nan 8.230 nan 0.000 0.425 52 K N 0.938 121.335 120.400 -0.005 0.000 2.469 52 K HA 0.813 5.133 4.320 -0.000 0.000 0.254 52 K C -1.517 174.900 176.600 -0.306 0.000 0.939 52 K CA -0.640 55.567 56.287 -0.133 0.000 0.812 52 K CB 2.425 34.769 32.500 -0.260 0.000 1.301 52 K HN 0.693 nan 8.250 nan 0.000 0.433 53 A N 3.515 126.135 122.820 -0.334 0.000 2.276 53 A HA 0.674 4.994 4.320 -0.000 0.000 0.316 53 A C -1.226 176.082 177.584 -0.461 0.000 1.229 53 A CA -0.515 51.356 52.037 -0.277 0.000 0.851 53 A CB 0.041 18.981 19.000 -0.100 0.000 1.165 53 A HN 0.544 nan 8.150 nan 0.000 0.513 54 F N 0.661 120.630 119.950 0.032 0.000 2.541 54 F HA 0.459 4.986 4.527 0.000 0.000 0.331 54 F C 0.547 176.365 175.800 0.031 0.000 1.057 54 F CA -0.623 57.396 58.000 0.033 0.000 0.975 54 F CB 2.023 41.040 39.000 0.028 0.000 1.246 54 F HN 0.660 nan 8.300 nan 0.000 0.484 55 N N -0.107 118.735 118.700 0.237 0.000 2.392 55 N HA 0.350 5.090 4.740 -0.000 0.000 0.283 55 N C 0.668 176.259 175.510 0.135 0.000 1.003 55 N CA -0.569 52.567 53.050 0.143 0.000 0.892 55 N CB 1.692 40.245 38.487 0.111 0.000 1.193 55 N HN 0.543 nan 8.380 nan 0.000 0.487 56 V N 2.172 122.150 119.914 0.106 0.000 2.594 56 V HA -0.127 3.993 4.120 -0.000 0.000 0.253 56 V C 2.143 178.302 176.094 0.109 0.000 1.069 56 V CA 1.356 63.714 62.300 0.096 0.000 1.082 56 V CB -0.613 31.253 31.823 0.072 0.000 0.680 56 V HN 0.716 nan 8.190 nan 0.000 0.469 57 R N 0.329 120.887 120.500 0.096 0.000 2.096 57 R HA -0.154 4.186 4.340 -0.000 0.000 0.235 57 R C 2.051 178.440 176.300 0.147 0.000 1.127 57 R CA 2.040 58.203 56.100 0.106 0.000 0.968 57 R CB -0.353 29.998 30.300 0.084 0.000 0.861 57 R HN 0.602 nan 8.270 nan 0.000 0.440 58 D N -0.714 119.762 120.400 0.127 0.000 2.117 58 D HA -0.082 4.558 4.640 -0.000 0.000 0.198 58 D C 1.741 178.106 176.300 0.108 0.000 0.982 58 D CA 1.467 55.537 54.000 0.117 0.000 0.828 58 D CB -0.555 40.312 40.800 0.112 0.000 0.967 58 D HN 0.455 nan 8.370 nan 0.000 0.464 59 G N 0.066 108.928 108.800 0.103 0.000 2.476 59 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.218 59 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.218 59 G C 1.631 176.587 174.900 0.093 0.000 1.164 59 G CA 0.932 46.075 45.100 0.072 0.000 0.768 59 G HN 0.312 nan 8.290 nan 0.000 0.560 60 Y N 1.864 122.178 120.300 0.023 0.000 2.165 60 Y HA -0.071 4.479 4.550 -0.000 0.000 0.286 60 Y C 2.831 178.747 175.900 0.027 0.000 1.155 60 Y CA 1.788 59.902 58.100 0.023 0.000 1.164 60 Y CB -0.450 38.027 38.460 0.030 0.000 0.978 60 Y HN 0.147 nan 8.280 nan 0.000 0.513 61 G N 0.239 109.146 108.800 0.178 0.000 2.421 61 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.216 61 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.216 61 G C 1.695 176.595 174.900 0.001 0.000 1.171 61 G CA 1.342 46.501 45.100 0.098 0.000 0.775 61 G HN 0.491 nan 8.290 nan 0.000 0.543 62 I N 0.058 120.631 120.570 0.004 0.000 2.226 62 I HA -0.140 4.030 4.170 -0.000 0.000 0.245 62 I C 3.001 179.084 176.117 -0.057 0.000 1.100 62 I CA 0.752 62.041 61.300 -0.019 0.000 1.374 62 I CB -0.127 37.866 38.000 -0.012 0.000 1.057 62 I HN -0.004 nan 8.210 nan 0.000 0.413 63 R N 0.243 120.686 120.500 -0.094 0.000 2.081 63 R HA -0.141 4.199 4.340 -0.000 0.000 0.235 63 R C 2.376 178.574 176.300 -0.169 0.000 1.131 63 R CA 1.385 57.406 56.100 -0.133 0.000 0.960 63 R CB -1.431 28.771 30.300 -0.162 0.000 0.856 63 R HN 0.416 nan 8.270 nan 0.000 0.436 64 C N 0.239 119.394 119.300 -0.242 0.000 2.413 64 C HA -0.108 4.352 4.460 -0.000 0.000 0.276 64 C C 2.894 177.828 174.990 -0.094 0.000 1.236 64 C CA 0.872 59.770 59.018 -0.200 0.000 1.735 64 C CB -1.151 26.466 27.740 -0.205 0.000 2.031 64 C HN 0.569 nan 8.230 nan 0.000 0.474 65 A N 0.224 123.008 122.820 -0.061 0.000 1.858 65 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 65 A C 2.088 179.656 177.584 -0.028 0.000 1.190 65 A CA 1.577 53.596 52.037 -0.029 0.000 0.617 65 A CB -0.733 18.260 19.000 -0.012 0.000 0.827 65 A HN 0.604 nan 8.150 nan 0.000 0.443 66 L N 0.043 121.246 121.223 -0.033 0.000 2.187 66 L HA -0.146 4.193 4.340 -0.000 0.000 0.213 66 L C 2.519 179.372 176.870 -0.029 0.000 1.100 66 L CA 1.683 56.509 54.840 -0.024 0.000 0.765 66 L CB -0.571 41.471 42.059 -0.028 0.000 0.904 66 L HN 0.664 nan 8.230 nan 0.000 0.437 67 T N -6.084 108.443 114.554 -0.044 0.000 3.144 67 T HA 0.097 4.447 4.350 -0.000 0.000 0.249 67 T C 1.043 175.724 174.700 -0.032 0.000 1.089 67 T CA 0.126 62.201 62.100 -0.041 0.000 0.989 67 T CB 0.218 69.052 68.868 -0.058 0.000 0.992 67 T HN 0.074 nan 8.240 nan 0.000 0.540 68 S N 1.591 117.275 115.700 -0.027 0.000 2.741 68 S HA 0.299 4.769 4.470 -0.000 0.000 0.247 68 S C -0.032 174.563 174.600 -0.009 0.000 1.050 68 S CA -0.367 57.822 58.200 -0.018 0.000 1.025 68 S CB -0.120 63.068 63.200 -0.019 0.000 0.897 68 S HN 0.552 nan 8.310 nan 0.000 0.508 69 D N 1.320 121.716 120.400 -0.007 0.000 2.870 69 D HA -0.172 4.468 4.640 -0.000 0.000 0.228 69 D C -0.673 175.628 176.300 0.002 0.000 1.147 69 D CA 0.660 54.659 54.000 -0.001 0.000 0.757 69 D CB -1.400 39.400 40.800 -0.001 0.000 1.091 69 D HN 0.526 nan 8.370 nan 0.000 0.429 70 I N 0.995 121.567 120.570 0.002 0.000 2.420 70 I HA 0.177 4.346 4.170 -0.000 0.000 0.282 70 I C 0.586 176.711 176.117 0.014 0.000 1.019 70 I CA -0.890 60.415 61.300 0.008 0.000 1.130 70 I CB 1.383 39.386 38.000 0.006 0.000 1.262 70 I HN -0.085 nan 8.210 nan 0.000 0.454 71 E N 5.041 125.254 120.200 0.023 0.000 2.384 71 E HA 0.173 4.523 4.350 -0.000 0.000 0.266 71 E C -0.781 175.844 176.600 0.043 0.000 1.012 71 E CA 0.059 56.484 56.400 0.042 0.000 0.901 71 E CB 1.934 31.663 29.700 0.048 0.000 0.967 71 E HN 0.231 nan 8.360 nan 0.000 0.435 72 V N 2.669 122.615 119.914 0.053 0.000 2.378 72 V HA 0.545 4.665 4.120 -0.000 0.000 0.288 72 V C 0.113 176.254 176.094 0.078 0.000 1.016 72 V CA -0.578 61.749 62.300 0.044 0.000 0.840 72 V CB 1.348 33.182 31.823 0.018 0.000 0.994 72 V HN 0.732 nan 8.190 nan 0.000 0.431 73 A N 5.804 128.674 122.820 0.083 0.000 2.386 73 A HA 0.976 5.296 4.320 -0.000 0.000 0.308 73 A C -0.959 176.687 177.584 0.104 0.000 1.128 73 A CA -0.709 51.412 52.037 0.140 0.000 0.789 73 A CB 1.486 20.598 19.000 0.186 0.000 1.325 73 A HN 0.713 nan 8.150 nan 0.000 0.437 74 I N 0.582 121.248 120.570 0.161 0.000 2.545 74 I HA 0.451 4.621 4.170 -0.000 0.000 0.292 74 I C -1.211 175.044 176.117 0.229 0.000 1.040 74 I CA -0.308 61.070 61.300 0.130 0.000 1.068 74 I CB 2.011 40.068 38.000 0.096 0.000 1.251 74 I HN 0.462 nan 8.210 nan 0.000 0.424 75 I N 4.543 125.212 120.570 0.166 0.000 2.468 75 I HA 0.327 4.497 4.170 -0.000 0.000 0.284 75 I C -0.435 175.782 176.117 0.166 0.000 1.038 75 I CA -0.242 61.179 61.300 0.203 0.000 1.083 75 I CB 2.095 40.205 38.000 0.184 0.000 1.223 75 I HN 0.465 nan 8.210 nan 0.000 0.443 76 T N 2.695 117.345 114.554 0.160 0.000 2.907 76 T HA 0.512 4.862 4.350 -0.000 0.000 0.292 76 T C 0.974 175.741 174.700 0.112 0.000 1.043 76 T CA -0.127 62.050 62.100 0.129 0.000 1.003 76 T CB 1.873 70.813 68.868 0.120 0.000 1.084 76 T HN 0.692 nan 8.240 nan 0.000 0.483 77 G N 2.439 111.294 108.800 0.091 0.000 2.430 77 G HA2 0.094 4.054 3.960 -0.000 0.000 0.216 77 G HA3 0.094 4.054 3.960 -0.000 0.000 0.216 77 G C 0.750 175.688 174.900 0.064 0.000 1.146 77 G CA 0.197 45.340 45.100 0.071 0.000 0.793 77 G HN 0.649 nan 8.290 nan 0.000 0.537 78 R N -0.385 120.154 120.500 0.065 0.000 2.583 78 R HA 0.572 4.912 4.340 -0.000 0.000 0.268 78 R C -0.429 175.912 176.300 0.068 0.000 1.101 78 R CA -0.379 55.756 56.100 0.059 0.000 1.180 78 R CB 0.726 31.058 30.300 0.053 0.000 1.128 78 R HN 0.046 nan 8.270 nan 0.000 0.568 79 K N 0.324 120.759 120.400 0.059 0.000 2.541 79 K HA 0.578 4.897 4.320 -0.000 0.000 0.250 79 K C -2.007 174.626 176.600 0.056 0.000 0.950 79 K CA -0.435 55.887 56.287 0.059 0.000 0.805 79 K CB 1.900 34.430 32.500 0.051 0.000 1.166 79 K HN 0.697 nan 8.250 nan 0.000 0.430 80 A N 3.423 126.281 122.820 0.063 0.000 2.517 80 A HA 0.293 4.613 4.320 -0.000 0.000 0.297 80 A C -0.134 177.486 177.584 0.061 0.000 1.050 80 A CA -0.718 51.357 52.037 0.063 0.000 0.694 80 A CB 1.717 20.764 19.000 0.078 0.000 1.277 80 A HN 0.790 nan 8.150 nan 0.000 0.400 81 K N 1.318 121.747 120.400 0.048 0.000 2.211 81 K HA -0.152 4.168 4.320 -0.000 0.000 0.204 81 K C 1.637 178.266 176.600 0.048 0.000 1.047 81 K CA 2.455 58.764 56.287 0.037 0.000 0.935 81 K CB -0.661 31.856 32.500 0.028 0.000 0.728 81 K HN 0.888 nan 8.250 nan 0.000 0.452 82 L N -2.063 119.206 121.223 0.077 0.000 2.131 82 L HA -0.050 4.289 4.340 -0.000 0.000 0.210 82 L C 1.769 178.716 176.870 0.127 0.000 1.092 82 L CA 1.351 56.257 54.840 0.111 0.000 0.759 82 L CB -0.926 41.223 42.059 0.151 0.000 0.903 82 L HN -0.114 nan 8.230 nan 0.000 0.435 83 V N 0.318 120.312 119.914 0.133 0.000 2.453 83 V HA -0.176 3.944 4.120 -0.000 0.000 0.247 83 V C 2.665 178.759 176.094 0.000 0.000 1.048 83 V CA 1.858 64.223 62.300 0.108 0.000 1.049 83 V CB -0.726 31.184 31.823 0.145 0.000 0.672 83 V HN 0.520 nan 8.190 nan 0.000 0.457 84 E N 0.206 120.410 120.200 0.007 0.000 2.085 84 E HA -0.269 4.081 4.350 -0.000 0.000 0.194 84 E C 1.938 178.511 176.600 -0.045 0.000 0.994 84 E CA 1.659 58.045 56.400 -0.024 0.000 0.801 84 E CB -0.237 29.455 29.700 -0.014 0.000 0.743 84 E HN 0.603 nan 8.360 nan 0.000 0.453 85 D N 0.168 120.549 120.400 -0.031 0.000 2.117 85 D HA -0.147 4.493 4.640 -0.000 0.000 0.197 85 D C 1.966 178.208 176.300 -0.096 0.000 0.987 85 D CA 0.907 54.881 54.000 -0.043 0.000 0.829 85 D CB -0.194 40.600 40.800 -0.009 0.000 0.961 85 D HN -0.055 nan 8.370 nan 0.000 0.460 86 R N 0.572 120.971 120.500 -0.167 0.000 2.081 86 R HA -0.056 4.284 4.340 -0.000 0.000 0.235 86 R C 2.117 178.258 176.300 -0.265 0.000 1.131 86 R CA 1.203 57.091 56.100 -0.353 0.000 0.960 86 R CB -1.003 28.765 30.300 -0.886 0.000 0.856 86 R HN 0.190 nan 8.270 nan 0.000 0.436 87 C N -0.320 118.866 119.300 -0.189 0.000 2.440 87 C HA 0.081 4.541 4.460 -0.000 0.000 0.278 87 C C 2.741 177.668 174.990 -0.104 0.000 1.295 87 C CA 0.669 59.609 59.018 -0.130 0.000 1.738 87 C CB -1.206 26.479 27.740 -0.092 0.000 1.987 87 C HN 0.661 nan 8.230 nan 0.000 0.492 88 A N 0.371 123.136 122.820 -0.092 0.000 1.902 88 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 88 A C 2.186 179.728 177.584 -0.070 0.000 1.181 88 A CA 2.509 54.502 52.037 -0.073 0.000 0.623 88 A CB -1.117 17.848 19.000 -0.059 0.000 0.818 88 A HN 0.558 nan 8.150 nan 0.000 0.443 89 T N 0.336 114.841 114.554 -0.081 0.000 2.759 89 T HA -0.070 4.280 4.350 -0.000 0.000 0.269 89 T C 1.552 176.211 174.700 -0.068 0.000 1.042 89 T CA 1.549 63.607 62.100 -0.071 0.000 1.140 89 T CB -0.284 68.535 68.868 -0.081 0.000 0.864 89 T HN 0.388 nan 8.240 nan 0.000 0.455 90 L N -0.183 120.989 121.223 -0.085 0.000 2.585 90 L HA 0.328 4.668 4.340 -0.000 0.000 0.226 90 L C 1.777 178.610 176.870 -0.062 0.000 1.113 90 L CA 0.254 55.050 54.840 -0.073 0.000 0.876 90 L CB -0.181 41.825 42.059 -0.088 0.000 1.072 90 L HN 0.455 nan 8.230 nan 0.000 0.468 91 G N 1.419 110.181 108.800 -0.063 0.000 2.149 91 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.235 91 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.235 91 G C 0.097 174.963 174.900 -0.056 0.000 1.018 91 G CA -0.295 44.771 45.100 -0.057 0.000 0.728 91 G HN 0.275 nan 8.290 nan 0.000 0.508 92 I N 1.725 122.258 120.570 -0.061 0.000 2.379 92 I HA 0.266 4.436 4.170 -0.000 0.000 0.290 92 I C 1.796 177.863 176.117 -0.084 0.000 1.063 92 I CA 0.519 61.790 61.300 -0.048 0.000 1.351 92 I CB 1.205 39.182 38.000 -0.039 0.000 1.410 92 I HN 0.287 nan 8.210 nan 0.000 0.505 93 T N 0.495 114.975 114.554 -0.123 0.000 3.014 93 T HA 0.115 4.465 4.350 -0.000 0.000 0.250 93 T C 0.482 174.917 174.700 -0.441 0.000 1.060 93 T CA 0.223 62.154 62.100 -0.283 0.000 1.040 93 T CB -0.175 68.479 68.868 -0.357 0.000 0.971 93 T HN 0.507 nan 8.240 nan 0.000 0.497 94 H N 0.930 119.978 119.070 -0.037 0.000 2.691 94 H HA 0.648 5.204 4.556 -0.000 0.000 0.281 94 H C -1.151 174.152 175.328 -0.041 0.000 1.121 94 H CA -0.817 55.201 56.048 -0.049 0.000 1.254 94 H CB 0.966 30.768 29.762 0.067 0.000 1.390 94 H HN 0.121 nan 8.280 nan 0.000 0.491 95 L N 3.602 124.759 121.223 -0.110 0.000 2.341 95 L HA 0.458 4.798 4.340 -0.000 0.000 0.278 95 L C -1.716 175.013 176.870 -0.235 0.000 1.005 95 L CA -0.774 54.030 54.840 -0.060 0.000 0.818 95 L CB 0.598 42.623 42.059 -0.057 0.000 1.259 95 L HN 0.427 nan 8.230 nan 0.000 0.418 96 Y N 3.620 123.963 120.300 0.072 0.000 2.326 96 Y HA 0.598 5.148 4.550 -0.000 0.000 0.329 96 Y C -0.155 175.785 175.900 0.066 0.000 0.973 96 Y CA -0.564 57.578 58.100 0.070 0.000 1.162 96 Y CB 1.655 40.165 38.460 0.084 0.000 1.147 96 Y HN 0.538 nan 8.280 nan 0.000 0.456 97 Q N 0.649 120.549 119.800 0.166 0.000 2.359 97 Q HA 0.567 4.907 4.340 -0.000 0.000 0.275 97 Q C 0.471 176.538 176.000 0.111 0.000 1.082 97 Q CA -0.629 55.248 55.803 0.124 0.000 0.849 97 Q CB 2.358 31.146 28.738 0.083 0.000 1.377 97 Q HN 0.967 nan 8.270 nan 0.000 0.452 98 G N 1.299 110.153 108.800 0.090 0.000 2.198 98 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.260 98 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.260 98 G C -0.158 174.788 174.900 0.077 0.000 1.025 98 G CA 0.618 45.762 45.100 0.073 0.000 0.769 98 G HN 0.382 nan 8.290 nan 0.000 0.507 99 Q N 0.131 119.985 119.800 0.091 0.000 2.456 99 Q HA 0.731 5.071 4.340 -0.000 0.000 0.252 99 Q C 1.063 177.101 176.000 0.063 0.000 1.042 99 Q CA 0.116 55.969 55.803 0.084 0.000 0.766 99 Q CB 1.058 29.863 28.738 0.112 0.000 1.196 99 Q HN 0.077 nan 8.270 nan 0.000 0.504 100 S N 2.517 118.244 115.700 0.045 0.000 2.458 100 S HA 0.064 4.534 4.470 -0.000 0.000 0.223 100 S C 0.550 175.160 174.600 0.017 0.000 1.019 100 S CA 0.063 58.282 58.200 0.031 0.000 0.937 100 S CB 0.142 63.356 63.200 0.024 0.000 0.788 100 S HN 0.603 nan 8.310 nan 0.000 0.511 101 N N 2.237 120.946 118.700 0.015 0.000 2.663 101 N HA 0.147 4.887 4.740 -0.000 0.000 0.250 101 N C 0.458 175.965 175.510 -0.005 0.000 1.129 101 N CA 0.048 53.098 53.050 0.000 0.000 0.995 101 N CB 0.231 38.721 38.487 0.004 0.000 1.324 101 N HN 0.210 nan 8.380 nan 0.000 0.512 102 K N 1.969 122.356 120.400 -0.022 0.000 2.365 102 K HA 0.040 4.360 4.320 -0.000 0.000 0.199 102 K C 1.453 178.035 176.600 -0.029 0.000 1.045 102 K CA 0.474 56.746 56.287 -0.025 0.000 0.962 102 K CB 0.355 32.835 32.500 -0.033 0.000 0.759 102 K HN 0.451 nan 8.250 nan 0.000 0.469 103 L N 0.882 122.083 121.223 -0.036 0.000 2.083 103 L HA -0.190 4.150 4.340 -0.000 0.000 0.209 103 L C 2.241 179.141 176.870 0.050 0.000 1.083 103 L CA 1.132 55.986 54.840 0.023 0.000 0.752 103 L CB -0.457 41.594 42.059 -0.012 0.000 0.899 103 L HN 0.157 nan 8.230 nan 0.000 0.433 104 I N 0.003 120.576 120.570 0.005 0.000 2.127 104 I HA -0.340 3.830 4.170 -0.000 0.000 0.241 104 I C 2.816 178.898 176.117 -0.059 0.000 1.075 104 I CA 1.488 62.783 61.300 -0.008 0.000 1.334 104 I CB -0.536 37.468 38.000 0.007 0.000 1.040 104 I HN 0.217 nan 8.210 nan 0.000 0.405 105 A N 0.328 123.070 122.820 -0.130 0.000 1.933 105 A HA -0.245 4.074 4.320 -0.000 0.000 0.218 105 A C 2.293 179.623 177.584 -0.422 0.000 1.175 105 A CA 1.391 53.149 52.037 -0.464 0.000 0.628 105 A CB -1.032 17.603 19.000 -0.608 0.000 0.814 105 A HN 0.489 nan 8.150 nan 0.000 0.444 106 F N 1.021 120.792 119.950 -0.298 0.000 2.075 106 F HA -0.201 4.325 4.527 -0.000 0.000 0.297 106 F C 2.611 178.319 175.800 -0.153 0.000 1.113 106 F CA 1.971 59.852 58.000 -0.198 0.000 1.218 106 F CB -0.119 38.794 39.000 -0.144 0.000 0.984 106 F HN 0.216 nan 8.300 nan 0.000 0.472 107 S N -0.124 115.450 115.700 -0.211 0.000 2.356 107 S HA -0.275 4.194 4.470 -0.000 0.000 0.223 107 S C 1.577 176.046 174.600 -0.218 0.000 1.032 107 S CA 1.657 59.699 58.200 -0.264 0.000 1.005 107 S CB -0.639 62.498 63.200 -0.104 0.000 0.867 107 S HN 0.577 nan 8.310 nan 0.000 0.449 108 D N 1.006 121.322 120.400 -0.140 0.000 2.133 108 D HA -0.123 4.517 4.640 -0.000 0.000 0.195 108 D C 1.876 178.144 176.300 -0.053 0.000 0.997 108 D CA 1.029 54.998 54.000 -0.052 0.000 0.840 108 D CB -0.178 40.648 40.800 0.044 0.000 0.947 108 D HN 0.252 nan 8.370 nan 0.000 0.452 109 L N -0.141 121.002 121.223 -0.134 0.000 1.994 109 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 109 L C 2.472 179.224 176.870 -0.197 0.000 1.071 109 L CA 0.831 55.596 54.840 -0.125 0.000 0.745 109 L CB -0.317 41.654 42.059 -0.147 0.000 0.892 109 L HN 0.249 nan 8.230 nan 0.000 0.431 110 L N -0.342 120.698 121.223 -0.305 0.000 2.083 110 L HA -0.207 4.133 4.340 -0.000 0.000 0.209 110 L C 3.057 179.820 176.870 -0.178 0.000 1.083 110 L CA 1.578 56.247 54.840 -0.285 0.000 0.752 110 L CB -1.187 40.618 42.059 -0.423 0.000 0.899 110 L HN 0.371 nan 8.230 nan 0.000 0.433 111 E N 1.174 121.284 120.200 -0.151 0.000 2.047 111 E HA -0.222 4.128 4.350 -0.000 0.000 0.191 111 E C 2.139 178.702 176.600 -0.062 0.000 0.987 111 E CA 1.403 57.749 56.400 -0.091 0.000 0.799 111 E CB -0.430 29.228 29.700 -0.070 0.000 0.752 111 E HN 0.510 nan 8.360 nan 0.000 0.449 112 K N -0.622 119.746 120.400 -0.053 0.000 2.148 112 K HA 0.139 4.459 4.320 -0.000 0.000 0.204 112 K C 2.000 178.573 176.600 -0.045 0.000 1.050 112 K CA 1.138 57.410 56.287 -0.024 0.000 0.942 112 K CB 0.038 32.547 32.500 0.015 0.000 0.724 112 K HN 0.303 nan 8.250 nan 0.000 0.446 113 L N -0.115 121.053 121.223 -0.092 0.000 2.640 113 L HA 0.254 4.594 4.340 -0.000 0.000 0.230 113 L C 0.312 177.143 176.870 -0.066 0.000 1.123 113 L CA -0.276 54.511 54.840 -0.088 0.000 0.900 113 L CB 0.182 42.155 42.059 -0.144 0.000 1.146 113 L HN 0.055 nan 8.230 nan 0.000 0.484 114 A N 1.640 124.419 122.820 -0.068 0.000 2.466 114 A HA -0.245 4.075 4.320 -0.000 0.000 0.295 114 A C -0.080 177.469 177.584 -0.058 0.000 1.465 114 A CA 0.829 52.831 52.037 -0.058 0.000 0.744 114 A CB -1.988 16.990 19.000 -0.038 0.000 1.098 114 A HN 0.473 nan 8.150 nan 0.000 0.402 115 I N -0.323 120.200 120.570 -0.079 0.000 2.509 115 I HA 0.696 4.866 4.170 -0.000 0.000 0.293 115 I C 0.466 176.536 176.117 -0.077 0.000 1.020 115 I CA -0.387 60.873 61.300 -0.067 0.000 1.088 115 I CB 1.749 39.712 38.000 -0.062 0.000 1.267 115 I HN 0.779 nan 8.210 nan 0.000 0.430 116 A N 8.941 131.732 122.820 -0.047 0.000 2.407 116 A HA 0.447 4.766 4.320 -0.000 0.000 0.248 116 A C -1.778 175.797 177.584 -0.014 0.000 1.082 116 A CA -1.153 50.862 52.037 -0.037 0.000 0.785 116 A CB -0.190 18.799 19.000 -0.018 0.000 1.020 116 A HN 0.677 nan 8.150 nan 0.000 0.489 117 P HA -0.228 nan 4.420 nan 0.000 0.218 117 P C 1.021 178.374 177.300 0.089 0.000 1.148 117 P CA 1.622 64.782 63.100 0.101 0.000 0.822 117 P CB 0.044 31.829 31.700 0.141 0.000 0.784 118 E N -0.135 120.093 120.200 0.046 0.000 2.338 118 E HA -0.137 4.213 4.350 -0.000 0.000 0.197 118 E C 0.798 177.419 176.600 0.035 0.000 1.007 118 E CA 0.810 57.232 56.400 0.036 0.000 0.849 118 E CB -0.988 28.725 29.700 0.022 0.000 0.774 118 E HN 0.268 nan 8.360 nan 0.000 0.506 119 N N 0.981 119.701 118.700 0.033 0.000 2.276 119 N HA 0.106 4.846 4.740 -0.000 0.000 0.212 119 N C -0.550 174.986 175.510 0.043 0.000 1.127 119 N CA 0.075 53.141 53.050 0.027 0.000 0.834 119 N CB 1.258 39.752 38.487 0.011 0.000 1.014 119 N HN -0.007 nan 8.380 nan 0.000 0.491 120 V N 0.619 120.577 119.914 0.075 0.000 2.555 120 V HA 0.690 4.810 4.120 -0.000 0.000 0.302 120 V C -0.035 176.126 176.094 0.111 0.000 1.038 120 V CA -1.163 61.204 62.300 0.112 0.000 0.887 120 V CB 1.739 33.688 31.823 0.209 0.000 0.991 120 V HN 0.096 nan 8.190 nan 0.000 0.434 121 A N 3.860 126.743 122.820 0.105 0.000 2.325 121 A HA 0.848 5.168 4.320 -0.000 0.000 0.333 121 A C -1.472 176.203 177.584 0.152 0.000 1.155 121 A CA -0.533 51.569 52.037 0.108 0.000 0.814 121 A CB 1.075 20.118 19.000 0.071 0.000 1.206 121 A HN 0.911 nan 8.150 nan 0.000 0.482 122 Y N 1.280 121.592 120.300 0.020 0.000 2.421 122 Y HA 0.523 5.073 4.550 -0.000 0.000 0.339 122 Y C -1.123 174.796 175.900 0.032 0.000 0.996 122 Y CA -0.676 57.429 58.100 0.008 0.000 1.046 122 Y CB 2.070 40.489 38.460 -0.067 0.000 1.226 122 Y HN 0.470 nan 8.280 nan 0.000 0.445 123 V N 6.220 126.054 119.914 -0.133 0.000 2.334 123 V HA 0.746 4.866 4.120 -0.000 0.000 0.281 123 V C 0.246 176.357 176.094 0.028 0.000 1.016 123 V CA -0.093 62.211 62.300 0.006 0.000 0.832 123 V CB 0.748 32.552 31.823 -0.032 0.000 0.999 123 V HN 0.933 nan 8.190 nan 0.000 0.439 124 G N 2.586 111.535 108.800 0.249 0.000 2.816 124 G HA2 0.675 4.635 3.960 -0.000 0.000 0.288 124 G HA3 0.675 4.635 3.960 -0.000 0.000 0.288 124 G C -0.269 174.729 174.900 0.163 0.000 1.334 124 G CA 0.034 45.308 45.100 0.290 0.000 0.978 124 G HN 0.624 nan 8.290 nan 0.000 0.493 125 D N -1.641 118.844 120.400 0.142 0.000 2.497 125 D HA 0.139 4.779 4.640 -0.000 0.000 0.256 125 D C -0.693 175.668 176.300 0.102 0.000 1.273 125 D CA 0.045 54.104 54.000 0.099 0.000 0.812 125 D CB 0.981 41.824 40.800 0.072 0.000 1.190 125 D HN 0.243 nan 8.370 nan 0.000 0.524 126 D N -0.300 120.160 120.400 0.099 0.000 2.579 126 D HA 0.331 4.971 4.640 -0.000 0.000 0.257 126 D C 1.409 177.730 176.300 0.035 0.000 1.176 126 D CA -0.653 53.379 54.000 0.055 0.000 0.914 126 D CB 1.769 42.584 40.800 0.025 0.000 1.431 126 D HN -0.165 nan 8.370 nan 0.000 0.454 127 L N 0.954 122.149 121.223 -0.048 0.000 2.127 127 L HA -0.087 4.253 4.340 -0.000 0.000 0.211 127 L C 2.293 179.187 176.870 0.040 0.000 1.089 127 L CA 0.709 55.536 54.840 -0.023 0.000 0.757 127 L CB -0.338 41.653 42.059 -0.114 0.000 0.899 127 L HN 0.470 nan 8.230 nan 0.000 0.434 128 I N 0.188 120.765 120.570 0.012 0.000 2.567 128 I HA -0.285 3.885 4.170 -0.000 0.000 0.257 128 I C 1.848 177.964 176.117 -0.001 0.000 1.184 128 I CA 1.524 62.830 61.300 0.011 0.000 1.451 128 I CB -0.294 37.712 38.000 0.010 0.000 1.089 128 I HN 0.223 nan 8.210 nan 0.000 0.441 129 D N -0.716 119.700 120.400 0.028 0.000 2.323 129 D HA -0.186 4.454 4.640 -0.000 0.000 0.209 129 D C 1.729 177.926 176.300 -0.171 0.000 0.973 129 D CA 0.509 54.477 54.000 -0.054 0.000 0.874 129 D CB -0.293 40.587 40.800 0.133 0.000 0.930 129 D HN 0.595 nan 8.370 nan 0.000 0.521 130 W N 2.113 123.294 121.300 -0.197 0.000 2.381 130 W HA -0.092 4.568 4.660 -0.000 0.000 0.301 130 W C -1.258 175.118 176.519 -0.238 0.000 1.205 130 W CA 0.735 57.964 57.345 -0.193 0.000 1.285 130 W CB -0.938 28.452 29.460 -0.116 0.000 1.133 130 W HN -0.006 nan 8.180 nan 0.000 0.521 131 P HA -0.239 nan 4.420 nan 0.000 0.216 131 P C 1.771 178.689 177.300 -0.636 0.000 1.154 131 P CA 2.376 65.200 63.100 -0.461 0.000 0.865 131 P CB -0.274 31.279 31.700 -0.245 0.000 0.789 132 V N -1.591 117.895 119.914 -0.715 0.000 2.346 132 V HA -0.197 3.923 4.120 -0.000 0.000 0.244 132 V C 2.417 177.910 176.094 -1.003 0.000 1.037 132 V CA 1.694 63.393 62.300 -1.001 0.000 1.029 132 V CB -1.158 30.001 31.823 -1.108 0.000 0.663 132 V HN 0.060 nan 8.190 nan 0.000 0.454 133 M N -0.113 118.934 119.600 -0.921 0.000 2.144 133 M HA -0.273 4.207 4.480 -0.000 0.000 0.260 133 M C 2.243 178.077 176.300 -0.776 0.000 1.067 133 M CA 2.088 56.999 55.300 -0.649 0.000 1.095 133 M CB -0.528 31.901 32.600 -0.285 0.000 1.365 133 M HN 0.386 nan 8.290 nan 0.000 0.406 134 E N 0.504 119.930 120.200 -1.289 0.000 2.209 134 E HA -0.211 4.139 4.350 -0.000 0.000 0.196 134 E C 1.610 177.890 176.600 -0.533 0.000 0.993 134 E CA 1.170 56.881 56.400 -1.148 0.000 0.819 134 E CB 0.181 29.136 29.700 -1.243 0.000 0.745 134 E HN 0.505 nan 8.360 nan 0.000 0.477 135 K N 0.179 120.288 120.400 -0.485 0.000 2.242 135 K HA 0.048 4.368 4.320 -0.000 0.000 0.200 135 K C 0.992 177.519 176.600 -0.123 0.000 1.050 135 K CA 0.489 56.626 56.287 -0.251 0.000 0.981 135 K CB 0.519 32.896 32.500 -0.204 0.000 0.795 135 K HN 0.044 nan 8.250 nan 0.000 0.477 136 V N -0.942 118.865 119.914 -0.178 0.000 3.185 136 V HA 0.208 4.328 4.120 -0.000 0.000 0.305 136 V C 1.376 177.472 176.094 0.002 0.000 1.090 136 V CA 0.099 62.388 62.300 -0.018 0.000 1.107 136 V CB 0.967 32.786 31.823 -0.007 0.000 1.061 136 V HN 0.250 nan 8.190 nan 0.000 0.480 137 G N 1.564 110.390 108.800 0.044 0.000 2.408 137 G HA2 0.015 3.975 3.960 -0.000 0.000 0.217 137 G HA3 0.015 3.975 3.960 -0.000 0.000 0.217 137 G C 0.352 175.278 174.900 0.042 0.000 1.150 137 G CA 1.016 46.138 45.100 0.037 0.000 0.776 137 G HN 0.818 nan 8.290 nan 0.000 0.542 138 L N 1.771 123.028 121.223 0.056 0.000 2.427 138 L HA 0.524 4.864 4.340 -0.000 0.000 0.264 138 L C -0.058 176.874 176.870 0.103 0.000 0.989 138 L CA -0.834 54.050 54.840 0.073 0.000 0.865 138 L CB 1.771 43.865 42.059 0.059 0.000 1.209 138 L HN 0.059 nan 8.230 nan 0.000 0.430 139 S N 3.651 119.421 115.700 0.117 0.000 2.525 139 S HA 0.859 5.329 4.470 -0.000 0.000 0.278 139 S C -0.417 174.302 174.600 0.199 0.000 1.234 139 S CA -0.641 57.651 58.200 0.153 0.000 1.058 139 S CB 1.688 64.978 63.200 0.151 0.000 0.983 139 S HN 0.379 nan 8.310 nan 0.000 0.495 140 V N 1.888 121.930 119.914 0.213 0.000 2.577 140 V HA 0.775 4.895 4.120 -0.000 0.000 0.303 140 V C 0.046 176.232 176.094 0.153 0.000 1.042 140 V CA -0.733 61.682 62.300 0.192 0.000 0.872 140 V CB 1.487 33.429 31.823 0.198 0.000 0.998 140 V HN 1.212 nan 8.190 nan 0.000 0.423 141 A N 4.089 126.958 122.820 0.081 0.000 2.317 141 A HA 0.843 5.163 4.320 -0.000 0.000 0.327 141 A C -0.093 177.479 177.584 -0.021 0.000 1.178 141 A CA -0.567 51.499 52.037 0.047 0.000 0.817 141 A CB 1.459 20.474 19.000 0.025 0.000 1.189 141 A HN 1.432 nan 8.150 nan 0.000 0.489 142 V N 0.686 120.599 119.914 -0.003 0.000 2.963 142 V HA 0.460 4.580 4.120 -0.000 0.000 0.306 142 V C 1.493 177.552 176.094 -0.058 0.000 1.077 142 V CA 0.282 62.562 62.300 -0.034 0.000 1.124 142 V CB 0.041 31.860 31.823 -0.006 0.000 0.987 142 V HN 1.546 nan 8.190 nan 0.000 0.487 143 A N 2.716 125.489 122.820 -0.078 0.000 1.915 143 A HA -0.228 4.092 4.320 -0.000 0.000 0.220 143 A C 1.490 179.042 177.584 -0.053 0.000 1.198 143 A CA 2.299 54.290 52.037 -0.076 0.000 0.647 143 A CB -0.907 18.055 19.000 -0.062 0.000 0.825 143 A HN 1.250 nan 8.150 nan 0.000 0.456 144 D N -0.939 119.440 120.400 -0.035 0.000 2.615 144 D HA 0.519 5.159 4.640 -0.000 0.000 0.236 144 D C 0.373 176.663 176.300 -0.016 0.000 1.233 144 D CA 0.280 54.263 54.000 -0.029 0.000 0.829 144 D CB -0.722 40.065 40.800 -0.022 0.000 1.024 144 D HN 0.447 nan 8.370 nan 0.000 0.490 145 A N 0.466 123.281 122.820 -0.008 0.000 2.409 145 A HA 0.069 4.389 4.320 -0.000 0.000 0.246 145 A C 0.473 178.074 177.584 0.028 0.000 1.099 145 A CA -0.330 51.723 52.037 0.027 0.000 0.789 145 A CB -0.095 18.926 19.000 0.035 0.000 1.053 145 A HN 0.519 nan 8.150 nan 0.000 0.503 146 H N 1.044 120.103 119.070 -0.019 0.000 3.094 146 H HA -0.005 4.550 4.556 -0.000 0.000 0.320 146 H C -1.498 173.802 175.328 -0.046 0.000 1.000 146 H CA -0.585 55.445 56.048 -0.029 0.000 1.413 146 H CB 0.677 30.424 29.762 -0.025 0.000 1.405 146 H HN 0.248 nan 8.280 nan 0.000 0.586 147 P HA -0.204 nan 4.420 nan 0.000 0.218 147 P C 1.745 178.989 177.300 -0.093 0.000 1.152 147 P CA 1.242 64.201 63.100 -0.235 0.000 0.857 147 P CB 0.161 31.676 31.700 -0.308 0.000 0.787 148 L N -2.283 118.977 121.223 0.061 0.000 2.313 148 L HA -0.075 4.265 4.340 -0.000 0.000 0.214 148 L C 2.270 179.109 176.870 -0.053 0.000 1.119 148 L CA 0.493 55.365 54.840 0.053 0.000 0.809 148 L CB -0.515 41.618 42.059 0.122 0.000 0.933 148 L HN 0.012 nan 8.230 nan 0.000 0.449 149 L N -0.108 121.115 121.223 0.001 0.000 2.095 149 L HA -0.096 4.244 4.340 -0.000 0.000 0.204 149 L C 2.281 179.085 176.870 -0.110 0.000 1.080 149 L CA 1.375 56.161 54.840 -0.090 0.000 0.759 149 L CB -0.143 41.927 42.059 0.018 0.000 0.914 149 L HN 0.040 nan 8.230 nan 0.000 0.439 150 I N 0.838 121.370 120.570 -0.064 0.000 2.113 150 I HA -0.284 3.886 4.170 -0.000 0.000 0.242 150 I C -0.418 175.648 176.117 -0.085 0.000 1.057 150 I CA 1.838 63.097 61.300 -0.067 0.000 1.314 150 I CB -1.627 36.332 38.000 -0.068 0.000 1.022 150 I HN 0.340 nan 8.210 nan 0.000 0.408 151 P HA -0.042 nan 4.420 nan 0.000 0.245 151 P C 1.156 178.378 177.300 -0.130 0.000 1.212 151 P CA 1.037 64.077 63.100 -0.100 0.000 0.774 151 P CB -0.083 31.559 31.700 -0.097 0.000 0.999 152 R N -0.221 120.143 120.500 -0.227 0.000 2.173 152 R HA 0.241 4.581 4.340 -0.000 0.000 0.208 152 R C 1.146 177.424 176.300 -0.037 0.000 1.035 152 R CA 0.183 56.067 56.100 -0.361 0.000 1.004 152 R CB -0.153 29.488 30.300 -1.098 0.000 0.917 152 R HN 0.117 nan 8.270 nan 0.000 0.462 153 A N 1.331 124.179 122.820 0.047 0.000 2.371 153 A HA 0.069 4.388 4.320 -0.000 0.000 0.257 153 A C 0.210 177.883 177.584 0.148 0.000 1.089 153 A CA -0.506 51.641 52.037 0.182 0.000 0.794 153 A CB 0.434 19.521 19.000 0.146 0.000 1.029 153 A HN 0.057 nan 8.150 nan 0.000 0.488 154 D N -0.724 119.784 120.400 0.180 0.000 2.123 154 D HA -0.090 4.550 4.640 -0.000 0.000 0.196 154 D C -0.192 176.237 176.300 0.215 0.000 0.992 154 D CA 2.147 56.246 54.000 0.165 0.000 0.833 154 D CB -0.045 40.845 40.800 0.150 0.000 0.954 154 D HN 0.533 nan 8.370 nan 0.000 0.455 155 Y N 0.068 120.402 120.300 0.058 0.000 2.421 155 Y HA 0.379 4.929 4.550 -0.000 0.000 0.339 155 Y C -1.331 174.589 175.900 0.033 0.000 0.996 155 Y CA -1.028 57.095 58.100 0.038 0.000 1.046 155 Y CB 1.607 40.086 38.460 0.032 0.000 1.226 155 Y HN -0.393 nan 8.280 nan 0.000 0.445 156 V N 5.784 125.350 119.914 -0.579 0.000 2.370 156 V HA 0.315 4.434 4.120 -0.000 0.000 0.283 156 V C 0.139 175.698 176.094 -0.893 0.000 1.023 156 V CA -0.578 61.408 62.300 -0.523 0.000 0.857 156 V CB 1.351 33.013 31.823 -0.267 0.000 0.985 156 V HN 0.897 nan 8.190 nan 0.000 0.443 157 T N 2.697 116.891 114.554 -0.599 0.000 2.900 157 T HA 0.196 4.546 4.350 -0.000 0.000 0.307 157 T C 1.014 175.553 174.700 -0.269 0.000 1.065 157 T CA -0.207 61.633 62.100 -0.433 0.000 1.105 157 T CB 0.999 69.760 68.868 -0.179 0.000 0.979 157 T HN 0.507 nan 8.240 nan 0.000 0.544 158 R N 0.574 120.973 120.500 -0.168 0.000 2.127 158 R HA 0.295 4.635 4.340 -0.000 0.000 0.217 158 R C 0.578 176.855 176.300 -0.038 0.000 1.074 158 R CA 0.593 56.656 56.100 -0.060 0.000 0.991 158 R CB -0.116 30.215 30.300 0.052 0.000 0.895 158 R HN 0.624 nan 8.270 nan 0.000 0.450 159 I N 0.745 121.276 120.570 -0.064 0.000 2.428 159 I HA 0.315 4.485 4.170 -0.000 0.000 0.296 159 I C 0.557 176.656 176.117 -0.030 0.000 0.985 159 I CA -1.324 59.963 61.300 -0.022 0.000 1.260 159 I CB 1.011 39.008 38.000 -0.006 0.000 1.389 159 I HN 0.056 nan 8.210 nan 0.000 0.484 160 A N 4.151 126.967 122.820 -0.008 0.000 2.346 160 A HA 0.519 4.839 4.320 -0.000 0.000 0.252 160 A C 0.822 178.407 177.584 0.001 0.000 1.089 160 A CA -0.056 51.976 52.037 -0.008 0.000 0.797 160 A CB -0.126 18.874 19.000 -0.001 0.000 1.047 160 A HN 0.918 nan 8.150 nan 0.000 0.494 161 G N -0.924 107.878 108.800 0.003 0.000 2.225 161 G HA2 0.490 4.450 3.960 -0.000 0.000 0.245 161 G HA3 0.490 4.450 3.960 -0.000 0.000 0.245 161 G C 1.222 176.134 174.900 0.019 0.000 1.249 161 G CA 0.552 45.661 45.100 0.014 0.000 0.919 161 G HN 2.328 nan 8.290 nan 0.000 0.486 162 G N 2.264 111.084 108.800 0.032 0.000 2.179 162 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.260 162 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.260 162 G C 1.270 176.196 174.900 0.044 0.000 0.977 162 G CA 0.532 45.654 45.100 0.038 0.000 0.641 162 G HN 0.705 nan 8.290 nan 0.000 0.533 163 R N -0.220 120.304 120.500 0.040 0.000 2.437 163 R HA 0.401 4.741 4.340 -0.000 0.000 0.257 163 R C 1.615 177.950 176.300 0.057 0.000 0.927 163 R CA 1.033 57.160 56.100 0.045 0.000 1.078 163 R CB 0.797 31.118 30.300 0.035 0.000 1.161 163 R HN 1.308 nan 8.270 nan 0.000 0.529 164 G N -0.064 108.770 108.800 0.056 0.000 2.174 164 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.140 164 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.140 164 G C 0.795 175.708 174.900 0.022 0.000 1.031 164 G CA 0.092 45.232 45.100 0.066 0.000 0.728 164 G HN 0.262 nan 8.290 nan 0.000 0.496 165 A N -0.151 122.671 122.820 0.003 0.000 1.933 165 A HA 0.285 4.605 4.320 -0.000 0.000 0.218 165 A C 2.502 180.075 177.584 -0.019 0.000 1.175 165 A CA 2.487 54.503 52.037 -0.035 0.000 0.628 165 A CB -0.308 18.681 19.000 -0.019 0.000 0.814 165 A HN 1.012 nan 8.150 nan 0.000 0.444 166 V N 0.012 119.937 119.914 0.018 0.000 2.358 166 V HA -0.207 3.913 4.120 -0.000 0.000 0.246 166 V C 2.642 178.760 176.094 0.040 0.000 1.047 166 V CA 2.218 64.536 62.300 0.029 0.000 1.035 166 V CB -0.786 31.064 31.823 0.044 0.000 0.658 166 V HN 0.650 nan 8.190 nan 0.000 0.452 167 R N 1.058 121.596 120.500 0.064 0.000 2.096 167 R HA -0.232 4.108 4.340 -0.000 0.000 0.240 167 R C 2.227 178.584 176.300 0.094 0.000 1.139 167 R CA 2.375 58.541 56.100 0.110 0.000 0.952 167 R CB -0.792 29.603 30.300 0.158 0.000 0.854 167 R HN 0.660 nan 8.270 nan 0.000 0.436 168 E N -0.631 119.544 120.200 -0.041 0.000 2.070 168 E HA -0.184 4.166 4.350 -0.000 0.000 0.197 168 E C 1.728 178.274 176.600 -0.090 0.000 1.004 168 E CA 1.987 58.192 56.400 -0.324 0.000 0.805 168 E CB -0.020 29.250 29.700 -0.717 0.000 0.744 168 E HN 0.250 nan 8.360 nan 0.000 0.451 169 V N 0.434 120.337 119.914 -0.019 0.000 2.358 169 V HA -0.307 3.813 4.120 -0.000 0.000 0.246 169 V C 2.596 178.705 176.094 0.026 0.000 1.047 169 V CA 1.601 63.916 62.300 0.025 0.000 1.035 169 V CB -0.501 31.350 31.823 0.048 0.000 0.658 169 V HN 0.546 nan 8.190 nan 0.000 0.452 170 C N 0.224 119.549 119.300 0.042 0.000 2.413 170 C HA -0.175 4.285 4.460 -0.000 0.000 0.276 170 C C 2.570 177.601 174.990 0.068 0.000 1.236 170 C CA 1.075 60.122 59.018 0.050 0.000 1.735 170 C CB -1.066 26.709 27.740 0.058 0.000 2.031 170 C HN 0.597 nan 8.230 nan 0.000 0.474 171 D N 0.467 120.937 120.400 0.116 0.000 2.123 171 D HA -0.117 4.523 4.640 -0.000 0.000 0.196 171 D C 1.889 178.251 176.300 0.103 0.000 0.992 171 D CA 0.930 55.022 54.000 0.153 0.000 0.833 171 D CB -0.574 40.404 40.800 0.297 0.000 0.954 171 D HN 0.346 nan 8.370 nan 0.000 0.455 172 L N 0.618 121.882 121.223 0.068 0.000 2.017 172 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 172 L C 2.188 179.048 176.870 -0.016 0.000 1.073 172 L CA 1.394 56.232 54.840 -0.004 0.000 0.745 172 L CB -0.590 41.402 42.059 -0.111 0.000 0.894 172 L HN 0.015 nan 8.230 nan 0.000 0.432 173 L N -1.256 119.963 121.223 -0.007 0.000 2.017 173 L HA -0.253 4.087 4.340 -0.000 0.000 0.208 173 L C 2.548 179.421 176.870 0.005 0.000 1.073 173 L CA 1.454 56.292 54.840 -0.004 0.000 0.745 173 L CB -0.690 41.371 42.059 0.004 0.000 0.894 173 L HN 0.313 nan 8.230 nan 0.000 0.432 174 L N -0.759 120.474 121.223 0.017 0.000 2.046 174 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 174 L C 2.589 179.470 176.870 0.018 0.000 1.077 174 L CA 0.736 55.588 54.840 0.019 0.000 0.747 174 L CB -0.542 41.534 42.059 0.029 0.000 0.896 174 L HN 0.238 nan 8.230 nan 0.000 0.432 175 L N 0.503 121.741 121.223 0.024 0.000 2.012 175 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 175 L C 2.660 179.534 176.870 0.007 0.000 1.073 175 L CA 2.120 56.972 54.840 0.020 0.000 0.748 175 L CB -0.821 41.254 42.059 0.027 0.000 0.891 175 L HN 0.154 nan 8.230 nan 0.000 0.431 176 A N -1.227 121.592 122.820 -0.003 0.000 1.940 176 A HA -0.249 4.071 4.320 -0.000 0.000 0.219 176 A C 2.095 179.677 177.584 -0.003 0.000 1.176 176 A CA 1.930 53.962 52.037 -0.009 0.000 0.631 176 A CB -0.556 18.432 19.000 -0.020 0.000 0.814 176 A HN 0.724 nan 8.150 nan 0.000 0.446 177 Q N -1.610 118.191 119.800 0.000 0.000 2.280 177 Q HA 0.309 4.649 4.340 -0.000 0.000 0.201 177 Q C 0.884 176.886 176.000 0.004 0.000 0.890 177 Q CA 0.226 56.030 55.803 0.002 0.000 0.947 177 Q CB 0.242 28.982 28.738 0.002 0.000 1.081 177 Q HN 0.835 nan 8.270 nan 0.000 0.502 178 G N 1.938 110.741 108.800 0.005 0.000 2.198 178 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.260 178 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.260 178 G C 0.437 175.341 174.900 0.008 0.000 1.025 178 G CA 0.638 45.742 45.100 0.007 0.000 0.769 178 G HN 0.346 nan 8.290 nan 0.000 0.507 179 K N -1.153 119.253 120.400 0.010 0.000 2.413 179 K HA 0.402 4.722 4.320 -0.000 0.000 0.204 179 K C 1.901 178.510 176.600 0.016 0.000 1.041 179 K CA -0.228 56.064 56.287 0.009 0.000 1.082 179 K CB 0.446 32.949 32.500 0.005 0.000 0.871 179 K HN 0.238 nan 8.250 nan 0.000 0.535 180 L N 1.408 122.645 121.223 0.023 0.000 2.095 180 L HA -0.023 4.317 4.340 -0.000 0.000 0.204 180 L C 1.116 178.010 176.870 0.039 0.000 1.080 180 L CA 1.967 56.829 54.840 0.036 0.000 0.759 180 L CB -0.018 42.066 42.059 0.041 0.000 0.914 180 L HN 0.040 nan 8.230 nan 0.000 0.439 181 D N -0.308 120.109 120.400 0.029 0.000 2.144 181 D HA -0.137 4.503 4.640 -0.000 0.000 0.199 181 D C 1.821 178.138 176.300 0.030 0.000 0.984 181 D CA 1.087 55.104 54.000 0.028 0.000 0.834 181 D CB 0.056 40.867 40.800 0.019 0.000 0.955 181 D HN 0.399 nan 8.370 nan 0.000 0.465 182 E N 0.084 120.298 120.200 0.023 0.000 2.472 182 E HA 0.203 4.553 4.350 -0.000 0.000 0.196 182 E C 0.528 177.136 176.600 0.014 0.000 1.033 182 E CA -0.061 56.349 56.400 0.018 0.000 0.886 182 E CB 0.111 29.817 29.700 0.010 0.000 0.944 182 E HN 0.109 nan 8.360 nan 0.000 0.492 183 A N 2.269 125.099 122.820 0.016 0.000 2.540 183 A HA 0.132 4.452 4.320 -0.000 0.000 0.239 183 A C 0.252 177.827 177.584 -0.016 0.000 1.061 183 A CA 0.343 52.375 52.037 -0.007 0.000 0.758 183 A CB 0.257 19.254 19.000 -0.004 0.000 0.991 183 A HN -0.165 nan 8.150 nan 0.000 0.502 184 K N 1.517 121.872 120.400 -0.074 0.000 2.397 184 K HA 0.678 4.998 4.320 -0.000 0.000 0.253 184 K C 0.024 176.472 176.600 -0.254 0.000 0.932 184 K CA -0.072 56.158 56.287 -0.095 0.000 0.795 184 K CB 2.236 34.716 32.500 -0.034 0.000 1.159 184 K HN 0.950 nan 8.250 nan 0.000 0.424 185 G N 1.219 109.744 108.800 -0.458 0.000 2.827 185 G HA2 0.542 4.502 3.960 -0.000 0.000 0.296 185 G HA3 0.542 4.502 3.960 -0.000 0.000 0.296 185 G C -1.563 173.201 174.900 -0.227 0.000 1.362 185 G CA -0.534 44.227 45.100 -0.566 0.000 0.809 185 G HN 0.336 nan 8.290 nan 0.000 0.522 186 Q N -0.320 119.430 119.800 -0.084 0.000 2.353 186 Q HA 0.565 4.905 4.340 -0.000 0.000 0.268 186 Q C -0.321 175.850 176.000 0.286 0.000 1.045 186 Q CA -0.608 55.283 55.803 0.147 0.000 0.811 186 Q CB 2.216 30.988 28.738 0.057 0.000 1.305 186 Q HN 0.453 nan 8.270 nan 0.000 0.447 187 S N 3.817 119.716 115.700 0.331 0.000 3.065 187 S HA 0.425 4.894 4.470 -0.000 0.000 0.311 187 S C -0.197 174.473 174.600 0.117 0.000 1.204 187 S CA -0.370 57.961 58.200 0.218 0.000 1.040 187 S CB -0.995 62.252 63.200 0.079 0.000 1.436 187 S HN 0.536 nan 8.310 nan 0.000 0.532 188 I N 0.000 120.631 120.570 0.102 0.000 2.984 188 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 188 I CA 0.000 61.334 61.300 0.057 0.000 1.566 188 I CB 0.000 38.020 38.000 0.034 0.000 1.214 188 I HN 0.000 nan 8.210 nan 0.000 0.494