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 1d5z_1_B DATA FIRST_RESID 1 DATA SEQUENCE GDTRPRFLEQ VKHEcHFFNG TERVRFLDRY FYHQEEYVRF DSDVGEYRAV DATA SEQUENCE TELGRPDAEY WNSQKDLLEQ KRAAVDTYcR HNYGVGESFT VQRRVYPEVT DATA SEQUENCE VYPAXXXXXX XXXLLVcSVN GFYPGSIEVR WFRNGQEEKT GVVSTGLIQN DATA SEQUENCE GDWTFQTLVM LETVPRSGEV YTcQVEHPSL TSPLTVEWRA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.894 174.900 -0.010 0.000 0.946 1 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 2 D N 0.571 120.964 120.400 -0.011 0.000 2.346 2 D HA 0.317 4.956 4.640 -0.003 0.000 0.260 2 D C 1.481 177.769 176.300 -0.021 0.000 1.252 2 D CA 0.634 54.626 54.000 -0.012 0.000 0.895 2 D CB 0.933 41.727 40.800 -0.011 0.000 1.097 2 D HN 0.485 nan 8.370 nan 0.000 0.489 3 T N 0.717 115.259 114.554 -0.020 0.000 3.129 3 T HA 0.218 4.566 4.350 -0.003 0.000 0.267 3 T C 0.961 175.639 174.700 -0.037 0.000 1.018 3 T CA -0.546 61.536 62.100 -0.031 0.000 0.903 3 T CB 0.151 69.005 68.868 -0.024 0.000 1.067 3 T HN 0.198 nan 8.240 nan 0.000 0.549 4 R N 2.501 122.985 120.500 -0.028 0.000 2.640 4 R HA 0.244 4.582 4.340 -0.003 0.000 0.270 4 R C -2.469 173.784 176.300 -0.079 0.000 1.024 4 R CA -1.160 54.926 56.100 -0.024 0.000 1.085 4 R CB -0.292 30.009 30.300 0.002 0.000 0.963 4 R HN 0.241 nan 8.270 nan 0.000 0.426 5 P HA 0.043 nan 4.420 nan 0.000 0.266 5 P C -0.704 176.284 177.300 -0.520 0.000 1.195 5 P CA 0.139 63.055 63.100 -0.308 0.000 0.768 5 P CB 0.654 32.211 31.700 -0.239 0.000 0.838 6 R N 2.204 122.332 120.500 -0.620 0.000 2.589 6 R HA 0.649 4.988 4.340 -0.003 0.000 0.293 6 R C -1.011 174.879 176.300 -0.683 0.000 0.963 6 R CA -0.382 55.427 56.100 -0.484 0.000 0.905 6 R CB 0.576 30.751 30.300 -0.208 0.000 1.144 6 R HN 0.365 nan 8.270 nan 0.000 0.459 7 F N 3.344 123.381 119.950 0.144 0.000 2.507 7 F HA 0.464 4.989 4.527 -0.003 0.000 0.328 7 F C -0.725 175.088 175.800 0.021 0.000 1.136 7 F CA -1.002 57.093 58.000 0.159 0.000 0.930 7 F CB 1.525 40.623 39.000 0.164 0.000 1.166 7 F HN 0.147 nan 8.300 nan 0.000 0.436 8 L N 3.065 124.273 121.223 -0.026 0.000 2.346 8 L HA 0.674 5.012 4.340 -0.003 0.000 0.276 8 L C -0.890 175.961 176.870 -0.031 0.000 1.006 8 L CA -0.477 54.364 54.840 0.003 0.000 0.817 8 L CB 1.806 43.902 42.059 0.061 0.000 1.272 8 L HN 0.623 nan 8.230 nan 0.000 0.421 9 E N 3.133 123.405 120.200 0.120 0.000 2.176 9 E HA 0.503 4.851 4.350 -0.003 0.000 0.267 9 E C -1.583 175.137 176.600 0.199 0.000 0.893 9 E CA -0.320 56.217 56.400 0.228 0.000 0.761 9 E CB 1.293 31.152 29.700 0.266 0.000 1.133 9 E HN 0.636 nan 8.360 nan 0.000 0.409 10 Q N 2.038 121.994 119.800 0.260 0.000 2.377 10 Q HA 0.687 5.025 4.340 -0.003 0.000 0.271 10 Q C -1.234 174.922 176.000 0.261 0.000 1.077 10 Q CA -1.311 54.605 55.803 0.189 0.000 0.820 10 Q CB 2.697 31.463 28.738 0.047 0.000 1.347 10 Q HN 0.365 nan 8.270 nan 0.000 0.444 11 V N 1.810 121.771 119.914 0.077 0.000 2.686 11 V HA 0.452 4.570 4.120 -0.003 0.000 0.306 11 V C -0.960 175.020 176.094 -0.190 0.000 1.065 11 V CA -0.845 61.342 62.300 -0.189 0.000 0.894 11 V CB 2.101 33.714 31.823 -0.351 0.000 1.004 11 V HN 0.640 nan 8.190 nan 0.000 0.424 12 K N 3.668 123.931 120.400 -0.228 0.000 2.507 12 K HA 0.558 4.877 4.320 -0.003 0.000 0.252 12 K C -1.274 175.145 176.600 -0.301 0.000 0.943 12 K CA -0.766 55.442 56.287 -0.133 0.000 0.808 12 K CB 1.708 34.261 32.500 0.088 0.000 1.142 12 K HN 0.731 nan 8.250 nan 0.000 0.426 13 H N 2.892 121.998 119.070 0.061 0.000 2.623 13 H HA 0.190 4.745 4.556 -0.003 0.000 0.299 13 H C -0.569 174.894 175.328 0.225 0.000 1.052 13 H CA -0.323 55.805 56.048 0.133 0.000 1.231 13 H CB 0.999 30.910 29.762 0.249 0.000 1.389 13 H HN 0.544 nan 8.280 nan 0.000 0.469 14 E N 1.981 122.260 120.200 0.132 0.000 2.204 14 E HA 0.399 4.747 4.350 -0.003 0.000 0.276 14 E C -0.609 176.003 176.600 0.019 0.000 0.974 14 E CA -0.731 55.675 56.400 0.010 0.000 0.815 14 E CB 1.807 31.416 29.700 -0.153 0.000 1.119 14 E HN 0.402 nan 8.360 nan 0.000 0.393 15 c N 2.981 121.489 118.600 -0.153 0.000 2.356 15 c HA 0.285 4.854 4.570 -0.003 0.000 0.324 15 c C -0.563 173.173 174.090 -0.589 0.000 1.167 15 c CA -0.780 55.381 56.329 -0.280 0.000 1.420 15 c CB -0.362 42.032 42.510 -0.193 0.000 2.036 15 c HN 0.670 nan 8.230 nan 0.000 0.435 16 H N 2.659 121.533 119.070 -0.326 0.000 2.519 16 H HA 0.409 4.964 4.556 -0.003 0.000 0.316 16 H C -0.747 174.329 175.328 -0.421 0.000 1.065 16 H CA 0.052 55.950 56.048 -0.251 0.000 1.264 16 H CB 0.866 30.614 29.762 -0.024 0.000 1.413 16 H HN 0.502 nan 8.280 nan 0.000 0.465 17 F N 3.071 122.992 119.950 -0.048 0.000 2.443 17 F HA 0.357 4.882 4.527 -0.002 0.000 0.335 17 F C -0.199 175.414 175.800 -0.312 0.000 1.104 17 F CA -0.707 57.257 58.000 -0.061 0.000 1.013 17 F CB 1.032 40.029 39.000 -0.004 0.000 1.136 17 F HN 0.302 nan 8.300 nan 0.000 0.470 18 F N 1.090 121.155 119.950 0.191 0.000 2.520 18 F HA 0.321 4.846 4.527 -0.003 0.000 0.322 18 F C 0.203 176.052 175.800 0.082 0.000 1.103 18 F CA -1.588 56.481 58.000 0.115 0.000 0.926 18 F CB 1.552 40.591 39.000 0.065 0.000 1.154 18 F HN 0.561 nan 8.300 nan 0.000 0.453 19 N N 2.520 121.348 118.700 0.214 0.000 2.629 19 N HA -0.132 4.606 4.740 -0.003 0.000 0.278 19 N C 0.462 176.021 175.510 0.083 0.000 1.102 19 N CA 1.339 54.467 53.050 0.129 0.000 0.759 19 N CB -0.634 37.925 38.487 0.120 0.000 0.911 19 N HN 1.259 nan 8.380 nan 0.000 0.553 20 G N 1.384 110.220 108.800 0.061 0.000 2.574 20 G HA2 -0.361 3.598 3.960 -0.003 0.000 0.301 20 G HA3 -0.361 3.598 3.960 -0.003 0.000 0.301 20 G C 0.624 175.402 174.900 -0.204 0.000 1.166 20 G CA 1.396 46.477 45.100 -0.032 0.000 0.971 20 G HN 1.686 nan 8.290 nan 0.000 0.542 21 T N -2.024 112.402 114.554 -0.212 0.000 3.252 21 T HA 0.560 4.908 4.350 -0.003 0.000 0.286 21 T C 1.191 175.898 174.700 0.012 0.000 1.013 21 T CA 1.126 63.139 62.100 -0.145 0.000 0.914 21 T CB 1.366 70.055 68.868 -0.299 0.000 1.131 21 T HN 0.601 nan 8.240 nan 0.000 0.529 22 E N 2.286 122.508 120.200 0.037 0.000 2.038 22 E HA -0.073 4.276 4.350 -0.003 0.000 0.195 22 E C 0.973 177.618 176.600 0.076 0.000 1.000 22 E CA 1.213 57.644 56.400 0.051 0.000 0.803 22 E CB 0.131 29.865 29.700 0.057 0.000 0.750 22 E HN 0.271 nan 8.360 nan 0.000 0.448 23 R N 0.171 120.753 120.500 0.137 0.000 2.437 23 R HA 0.455 4.793 4.340 -0.003 0.000 0.310 23 R C -1.682 174.764 176.300 0.244 0.000 0.955 23 R CA -0.915 55.268 56.100 0.139 0.000 0.851 23 R CB 1.241 31.583 30.300 0.070 0.000 1.161 23 R HN 0.009 nan 8.270 nan 0.000 0.446 24 V N 4.942 124.944 119.914 0.146 0.000 2.709 24 V HA 0.565 4.683 4.120 -0.003 0.000 0.308 24 V C -0.233 175.920 176.094 0.097 0.000 1.062 24 V CA -0.907 61.436 62.300 0.073 0.000 0.901 24 V CB 2.263 34.076 31.823 -0.016 0.000 1.003 24 V HN 0.626 nan 8.190 nan 0.000 0.425 25 R N 3.501 124.079 120.500 0.130 0.000 2.439 25 R HA 0.549 4.887 4.340 -0.003 0.000 0.310 25 R C -1.904 174.534 176.300 0.230 0.000 0.955 25 R CA -0.512 55.698 56.100 0.184 0.000 0.853 25 R CB 1.453 31.887 30.300 0.225 0.000 1.171 25 R HN 0.608 nan 8.270 nan 0.000 0.449 26 F N 6.061 126.075 119.950 0.105 0.000 2.436 26 F HA 0.482 5.007 4.527 -0.003 0.000 0.340 26 F C -1.512 174.409 175.800 0.202 0.000 1.113 26 F CA -0.785 57.311 58.000 0.160 0.000 1.022 26 F CB 0.907 40.039 39.000 0.219 0.000 1.128 26 F HN 0.346 nan 8.300 nan 0.000 0.466 27 L N 5.552 126.459 121.223 -0.526 0.000 2.356 27 L HA 0.330 4.669 4.340 -0.003 0.000 0.277 27 L C -1.366 175.070 176.870 -0.723 0.000 0.996 27 L CA -0.809 53.748 54.840 -0.472 0.000 0.822 27 L CB 1.900 43.898 42.059 -0.103 0.000 1.256 27 L HN 0.529 nan 8.230 nan 0.000 0.413 28 D N 3.350 123.426 120.400 -0.540 0.000 2.454 28 D HA 0.353 4.991 4.640 -0.003 0.000 0.225 28 D C -0.649 175.599 176.300 -0.087 0.000 1.081 28 D CA -0.299 53.540 54.000 -0.268 0.000 0.864 28 D CB 0.734 41.577 40.800 0.071 0.000 1.040 28 D HN 0.307 nan 8.370 nan 0.000 0.517 29 R N 2.915 123.227 120.500 -0.314 0.000 2.562 29 R HA 0.511 4.849 4.340 -0.003 0.000 0.298 29 R C -0.988 174.863 176.300 -0.748 0.000 0.961 29 R CA -0.861 55.009 56.100 -0.382 0.000 0.881 29 R CB 1.540 31.658 30.300 -0.304 0.000 1.159 29 R HN 0.335 nan 8.270 nan 0.000 0.450 30 Y N 2.119 122.004 120.300 -0.692 0.000 2.350 30 Y HA 0.455 5.003 4.550 -0.003 0.000 0.338 30 Y C -0.627 174.680 175.900 -0.988 0.000 0.961 30 Y CA -0.887 56.820 58.100 -0.654 0.000 1.100 30 Y CB 1.238 39.328 38.460 -0.617 0.000 1.179 30 Y HN 0.394 nan 8.280 nan 0.000 0.454 31 F N 2.182 122.128 119.950 -0.007 0.000 2.546 31 F HA 0.410 4.936 4.527 -0.003 0.000 0.320 31 F C -0.955 175.126 175.800 0.468 0.000 1.076 31 F CA -1.521 56.597 58.000 0.197 0.000 0.928 31 F CB 1.350 40.414 39.000 0.107 0.000 1.189 31 F HN 0.336 nan 8.300 nan 0.000 0.465 32 Y N 4.237 124.867 120.300 0.550 0.000 2.402 32 Y HA 0.439 4.987 4.550 -0.002 0.000 0.332 32 Y C 0.511 176.522 175.900 0.184 0.000 0.960 32 Y CA -0.619 57.625 58.100 0.239 0.000 1.228 32 Y CB -0.413 38.111 38.460 0.105 0.000 1.120 32 Y HN 0.724 nan 8.280 nan 0.000 0.491 33 H N 2.244 121.250 119.070 -0.107 0.000 1.457 33 H HA -0.309 4.245 4.556 -0.004 0.000 0.090 33 H C 0.445 175.791 175.328 0.029 0.000 0.623 33 H CA 1.866 57.835 56.048 -0.133 0.000 1.900 33 H CB -0.940 28.681 29.762 -0.235 0.000 2.256 33 H HN 0.745 nan 8.280 nan 0.000 0.961 34 Q N 1.495 121.431 119.800 0.227 0.000 2.246 34 Q HA 0.202 4.540 4.340 -0.003 0.000 0.222 34 Q C 0.345 176.528 176.000 0.306 0.000 0.851 34 Q CA 0.113 56.014 55.803 0.162 0.000 0.945 34 Q CB 1.197 29.986 28.738 0.085 0.000 1.122 34 Q HN 0.355 nan 8.270 nan 0.000 0.508 35 E N 2.564 122.984 120.200 0.367 0.000 2.105 35 E HA 0.038 4.386 4.350 -0.003 0.000 0.285 35 E C -0.854 176.010 176.600 0.440 0.000 1.055 35 E CA -0.172 56.458 56.400 0.382 0.000 0.843 35 E CB 0.642 30.547 29.700 0.342 0.000 1.067 35 E HN 0.079 nan 8.360 nan 0.000 0.398 36 E N 4.405 124.790 120.200 0.309 0.000 2.257 36 E HA -0.046 4.302 4.350 -0.003 0.000 0.278 36 E C -0.265 176.339 176.600 0.006 0.000 1.049 36 E CA -0.108 56.197 56.400 -0.159 0.000 0.876 36 E CB 0.411 29.904 29.700 -0.346 0.000 1.035 36 E HN 0.681 nan 8.360 nan 0.000 0.419 37 Y N 2.775 123.062 120.300 -0.022 0.000 2.498 37 Y HA 0.283 4.832 4.550 -0.002 0.000 0.259 37 Y C 0.022 175.926 175.900 0.008 0.000 1.086 37 Y CA -0.167 57.942 58.100 0.017 0.000 1.287 37 Y CB 0.364 38.844 38.460 0.033 0.000 1.146 37 Y HN 0.159 nan 8.280 nan 0.000 0.523 38 V N 0.339 120.111 119.914 -0.237 0.000 3.012 38 V HA 0.852 4.970 4.120 -0.003 0.000 0.307 38 V C -0.995 175.152 176.094 0.090 0.000 1.166 38 V CA -1.382 60.916 62.300 -0.004 0.000 0.974 38 V CB 2.151 33.999 31.823 0.042 0.000 1.040 38 V HN 0.534 nan 8.190 nan 0.000 0.428 39 R N 2.642 123.279 120.500 0.229 0.000 2.663 39 R HA 0.746 5.084 4.340 -0.003 0.000 0.267 39 R C -2.277 174.110 176.300 0.145 0.000 1.038 39 R CA -0.720 55.503 56.100 0.205 0.000 0.886 39 R CB 1.942 32.233 30.300 -0.016 0.000 1.249 39 R HN 0.926 nan 8.270 nan 0.000 0.463 40 F N 2.204 122.007 119.950 -0.244 0.000 2.426 40 F HA 0.435 4.960 4.527 -0.003 0.000 0.348 40 F C -1.097 174.509 175.800 -0.323 0.000 1.124 40 F CA -0.637 57.024 58.000 -0.566 0.000 1.008 40 F CB 1.731 40.054 39.000 -1.128 0.000 1.139 40 F HN 0.642 nan 8.300 nan 0.000 0.452 41 D N 3.434 123.367 120.400 -0.779 0.000 2.344 41 D HA 0.156 4.794 4.640 -0.003 0.000 0.239 41 D C 0.799 176.679 176.300 -0.699 0.000 1.064 41 D CA -0.124 53.575 54.000 -0.501 0.000 0.829 41 D CB 2.053 42.675 40.800 -0.297 0.000 1.129 41 D HN 0.607 nan 8.370 nan 0.000 0.506 42 S N 2.609 118.137 115.700 -0.286 0.000 2.442 42 S HA -0.173 4.295 4.470 -0.003 0.000 0.236 42 S C 1.013 175.542 174.600 -0.117 0.000 1.007 42 S CA 0.748 58.904 58.200 -0.074 0.000 0.965 42 S CB 0.059 63.423 63.200 0.274 0.000 0.773 42 S HN 0.427 nan 8.310 nan 0.000 0.504 43 D N 0.811 121.133 120.400 -0.130 0.000 2.347 43 D HA 0.112 4.750 4.640 -0.003 0.000 0.215 43 D C 1.677 177.895 176.300 -0.138 0.000 0.976 43 D CA 0.389 54.326 54.000 -0.105 0.000 0.884 43 D CB 0.166 40.911 40.800 -0.091 0.000 0.915 43 D HN 0.410 nan 8.370 nan 0.000 0.526 44 V N -0.979 118.798 119.914 -0.229 0.000 2.908 44 V HA 0.250 4.368 4.120 -0.003 0.000 0.240 44 V C 1.838 177.795 176.094 -0.227 0.000 1.117 44 V CA 0.946 63.116 62.300 -0.217 0.000 1.133 44 V CB 0.338 32.013 31.823 -0.246 0.000 0.857 44 V HN 0.282 nan 8.190 nan 0.000 0.478 45 G N 1.376 109.935 108.800 -0.402 0.000 2.175 45 G HA2 -0.224 3.735 3.960 -0.003 0.000 0.244 45 G HA3 -0.224 3.735 3.960 -0.003 0.000 0.244 45 G C 0.087 174.960 174.900 -0.045 0.000 0.982 45 G CA 0.475 45.454 45.100 -0.201 0.000 0.641 45 G HN 0.747 nan 8.290 nan 0.000 0.527 46 E N -1.338 118.715 120.200 -0.246 0.000 2.430 46 E HA 0.624 4.972 4.350 -0.003 0.000 0.279 46 E C -1.034 175.594 176.600 0.047 0.000 1.003 46 E CA -1.405 55.068 56.400 0.122 0.000 0.801 46 E CB 0.789 30.572 29.700 0.138 0.000 1.313 46 E HN 0.132 nan 8.360 nan 0.000 0.459 47 Y N 0.748 121.252 120.300 0.340 0.000 2.359 47 Y HA 0.307 4.855 4.550 -0.003 0.000 0.330 47 Y C 0.378 176.356 175.900 0.130 0.000 1.143 47 Y CA 0.009 58.286 58.100 0.295 0.000 1.318 47 Y CB 0.890 39.598 38.460 0.413 0.000 1.234 47 Y HN 0.162 nan 8.280 nan 0.000 0.522 48 R N 2.124 122.750 120.500 0.210 0.000 2.575 48 R HA 0.616 4.955 4.340 -0.003 0.000 0.293 48 R C -0.782 175.579 176.300 0.102 0.000 0.983 48 R CA -1.112 55.051 56.100 0.105 0.000 0.887 48 R CB 1.793 32.109 30.300 0.027 0.000 1.184 48 R HN 0.741 nan 8.270 nan 0.000 0.445 49 A N 1.882 124.743 122.820 0.069 0.000 2.425 49 A HA 0.273 4.591 4.320 -0.003 0.000 0.249 49 A C 0.981 178.594 177.584 0.049 0.000 1.084 49 A CA -0.319 51.752 52.037 0.057 0.000 0.781 49 A CB 0.531 19.549 19.000 0.030 0.000 1.019 49 A HN 0.513 nan 8.150 nan 0.000 0.490 50 V N 1.357 121.306 119.914 0.058 0.000 3.431 50 V HA 0.107 4.225 4.120 -0.003 0.000 0.253 50 V C 1.110 177.243 176.094 0.064 0.000 1.184 50 V CA 1.707 64.034 62.300 0.046 0.000 1.104 50 V CB -0.335 31.502 31.823 0.024 0.000 0.799 50 V HN 1.101 nan 8.190 nan 0.000 0.462 51 T N -4.397 110.209 114.554 0.087 0.000 2.864 51 T HA 0.365 4.713 4.350 -0.003 0.000 0.299 51 T C 0.519 175.251 174.700 0.053 0.000 1.166 51 T CA -0.551 61.597 62.100 0.079 0.000 1.007 51 T CB 2.251 71.188 68.868 0.115 0.000 1.219 51 T HN -0.082 nan 8.240 nan 0.000 0.506 52 E N 0.487 120.702 120.200 0.025 0.000 2.171 52 E HA -0.080 4.268 4.350 -0.003 0.000 0.197 52 E C 1.888 178.469 176.600 -0.033 0.000 0.997 52 E CA 1.034 57.431 56.400 -0.005 0.000 0.810 52 E CB -0.295 29.398 29.700 -0.011 0.000 0.738 52 E HN 0.618 nan 8.360 nan 0.000 0.467 53 L N -0.089 121.110 121.223 -0.041 0.000 2.450 53 L HA -0.090 4.248 4.340 -0.003 0.000 0.224 53 L C 2.155 178.940 176.870 -0.142 0.000 1.149 53 L CA 0.874 55.635 54.840 -0.131 0.000 0.816 53 L CB -0.357 41.585 42.059 -0.195 0.000 0.932 53 L HN 0.145 nan 8.230 nan 0.000 0.449 54 G N -0.857 107.949 108.800 0.009 0.000 2.595 54 G HA2 -0.121 3.837 3.960 -0.003 0.000 0.213 54 G HA3 -0.121 3.837 3.960 -0.003 0.000 0.213 54 G C 1.952 176.817 174.900 -0.058 0.000 1.141 54 G CA 0.597 45.755 45.100 0.096 0.000 0.806 54 G HN 0.316 nan 8.290 nan 0.000 0.530 55 R N 1.449 121.915 120.500 -0.056 0.000 2.134 55 R HA -0.129 4.210 4.340 -0.003 0.000 0.248 55 R C 0.855 177.073 176.300 -0.136 0.000 1.143 55 R CA 2.343 58.399 56.100 -0.074 0.000 0.957 55 R CB -2.476 27.791 30.300 -0.053 0.000 0.867 55 R HN 0.444 nan 8.270 nan 0.000 0.441 56 P HA -0.156 nan 4.420 nan 0.000 0.216 56 P C 0.454 177.557 177.300 -0.329 0.000 1.153 56 P CA 1.492 64.465 63.100 -0.211 0.000 0.858 56 P CB -0.025 31.545 31.700 -0.217 0.000 0.789 57 D N -0.792 119.303 120.400 -0.507 0.000 2.103 57 D HA -0.084 4.555 4.640 -0.003 0.000 0.199 57 D C 2.026 177.717 176.300 -1.016 0.000 0.978 57 D CA 1.463 54.803 54.000 -1.100 0.000 0.829 57 D CB -0.772 39.130 40.800 -1.496 0.000 0.981 57 D HN 0.042 nan 8.370 nan 0.000 0.464 58 A N 1.249 123.779 122.820 -0.484 0.000 1.986 58 A HA -0.236 4.082 4.320 -0.003 0.000 0.220 58 A C 2.062 179.618 177.584 -0.048 0.000 1.171 58 A CA 1.526 53.493 52.037 -0.117 0.000 0.640 58 A CB -0.449 18.563 19.000 0.021 0.000 0.811 58 A HN 0.227 nan 8.150 nan 0.000 0.451 59 E N -1.845 118.292 120.200 -0.104 0.000 2.028 59 E HA -0.153 4.195 4.350 -0.003 0.000 0.190 59 E C 1.958 178.568 176.600 0.017 0.000 0.984 59 E CA 1.255 57.642 56.400 -0.023 0.000 0.800 59 E CB -0.334 29.349 29.700 -0.029 0.000 0.758 59 E HN 0.740 nan 8.360 nan 0.000 0.448 60 Y N 0.344 120.535 120.300 -0.182 0.000 2.224 60 Y HA -0.230 4.318 4.550 -0.003 0.000 0.289 60 Y C 1.688 177.626 175.900 0.062 0.000 1.146 60 Y CA 1.286 59.324 58.100 -0.103 0.000 1.182 60 Y CB -0.188 38.164 38.460 -0.180 0.000 0.983 60 Y HN 0.147 nan 8.280 nan 0.000 0.524 61 W N 0.386 121.546 121.300 -0.234 0.000 2.418 61 W HA -0.092 4.568 4.660 0.000 0.000 0.292 61 W C 1.952 178.380 176.519 -0.152 0.000 1.213 61 W CA 0.907 58.039 57.345 -0.354 0.000 1.283 61 W CB -1.322 27.790 29.460 -0.581 0.000 1.119 61 W HN 0.129 nan 8.180 nan 0.000 0.542 62 N N 0.011 118.833 118.700 0.202 0.000 2.459 62 N HA -0.096 4.642 4.740 -0.003 0.000 0.181 62 N C 1.587 177.149 175.510 0.086 0.000 1.046 62 N CA 1.059 54.226 53.050 0.194 0.000 0.904 62 N CB -0.487 38.116 38.487 0.194 0.000 0.964 62 N HN -0.040 nan 8.380 nan 0.000 0.444 63 S N 0.667 116.381 115.700 0.023 0.000 2.453 63 S HA -0.009 4.459 4.470 -0.003 0.000 0.231 63 S C 0.565 175.140 174.600 -0.041 0.000 1.005 63 S CA 0.551 58.747 58.200 -0.006 0.000 0.949 63 S CB 0.060 63.258 63.200 -0.004 0.000 0.774 63 S HN 0.418 nan 8.310 nan 0.000 0.510 64 Q N 1.182 120.931 119.800 -0.086 0.000 2.377 64 Q HA 0.242 4.580 4.340 -0.003 0.000 0.249 64 Q C 0.410 176.392 176.000 -0.030 0.000 1.005 64 Q CA -0.452 55.297 55.803 -0.089 0.000 0.912 64 Q CB 0.837 29.471 28.738 -0.173 0.000 1.223 64 Q HN -0.015 nan 8.270 nan 0.000 0.459 65 K N 1.932 122.324 120.400 -0.013 0.000 2.148 65 K HA -0.124 4.195 4.320 -0.003 0.000 0.204 65 K C 0.526 177.121 176.600 -0.009 0.000 1.050 65 K CA 1.216 57.505 56.287 0.004 0.000 0.942 65 K CB 0.185 32.690 32.500 0.007 0.000 0.724 65 K HN 0.559 nan 8.250 nan 0.000 0.446 66 D N 0.944 121.329 120.400 -0.026 0.000 2.224 66 D HA -0.105 4.533 4.640 -0.003 0.000 0.205 66 D C 1.704 177.971 176.300 -0.055 0.000 0.965 66 D CA 0.285 54.263 54.000 -0.036 0.000 0.852 66 D CB 0.046 40.823 40.800 -0.039 0.000 0.947 66 D HN -0.026 nan 8.370 nan 0.000 0.494 67 L N 0.437 121.623 121.223 -0.063 0.000 2.023 67 L HA -0.018 4.320 4.340 -0.003 0.000 0.205 67 L C 1.834 178.666 176.870 -0.064 0.000 1.073 67 L CA 1.374 56.163 54.840 -0.086 0.000 0.745 67 L CB -0.690 41.300 42.059 -0.114 0.000 0.900 67 L HN 0.130 nan 8.230 nan 0.000 0.435 68 L N 0.058 121.281 121.223 0.000 0.000 2.131 68 L HA -0.221 4.118 4.340 -0.003 0.000 0.210 68 L C 2.573 179.437 176.870 -0.010 0.000 1.092 68 L CA 1.294 56.155 54.840 0.036 0.000 0.759 68 L CB -0.363 41.773 42.059 0.130 0.000 0.903 68 L HN 0.427 nan 8.230 nan 0.000 0.435 69 E N 0.088 120.279 120.200 -0.015 0.000 2.051 69 E HA -0.270 4.079 4.350 -0.003 0.000 0.192 69 E C 2.145 178.709 176.600 -0.061 0.000 0.991 69 E CA 1.313 57.701 56.400 -0.019 0.000 0.799 69 E CB 0.052 29.741 29.700 -0.018 0.000 0.748 69 E HN 0.517 nan 8.360 nan 0.000 0.449 70 Q N 0.010 119.751 119.800 -0.098 0.000 2.020 70 Q HA -0.158 4.180 4.340 -0.003 0.000 0.202 70 Q C 2.291 178.162 176.000 -0.216 0.000 0.982 70 Q CA 1.361 57.078 55.803 -0.143 0.000 0.838 70 Q CB -0.001 28.646 28.738 -0.152 0.000 0.899 70 Q HN 0.064 nan 8.270 nan 0.000 0.423 71 K N 0.780 121.001 120.400 -0.299 0.000 2.103 71 K HA -0.136 4.182 4.320 -0.003 0.000 0.207 71 K C 1.932 178.344 176.600 -0.314 0.000 1.048 71 K CA 1.270 57.236 56.287 -0.535 0.000 0.930 71 K CB -0.243 31.541 32.500 -1.193 0.000 0.716 71 K HN 0.198 nan 8.250 nan 0.000 0.444 72 R N 0.118 120.572 120.500 -0.077 0.000 2.235 72 R HA 0.017 4.356 4.340 -0.003 0.000 0.213 72 R C 1.834 178.171 176.300 0.062 0.000 1.059 72 R CA 0.888 57.082 56.100 0.157 0.000 0.997 72 R CB -0.042 30.355 30.300 0.162 0.000 0.884 72 R HN 0.121 nan 8.270 nan 0.000 0.462 73 A N 0.309 123.108 122.820 -0.036 0.000 2.308 73 A HA 0.298 4.616 4.320 -0.003 0.000 0.217 73 A C 2.039 179.567 177.584 -0.093 0.000 1.216 73 A CA 0.522 52.534 52.037 -0.042 0.000 0.864 73 A CB 0.052 19.023 19.000 -0.048 0.000 0.902 73 A HN 0.276 nan 8.150 nan 0.000 0.499 74 A N 0.578 123.269 122.820 -0.215 0.000 1.917 74 A HA -0.139 4.180 4.320 -0.003 0.000 0.219 74 A C 2.264 179.719 177.584 -0.216 0.000 1.182 74 A CA 2.306 54.088 52.037 -0.426 0.000 0.633 74 A CB -1.375 16.873 19.000 -1.253 0.000 0.819 74 A HN 1.199 nan 8.150 nan 0.000 0.448 75 V N -2.026 117.843 119.914 -0.076 0.000 2.546 75 V HA -0.266 3.852 4.120 -0.003 0.000 0.254 75 V C 1.592 177.719 176.094 0.056 0.000 1.076 75 V CA 2.537 64.862 62.300 0.041 0.000 1.087 75 V CB -0.759 31.119 31.823 0.092 0.000 0.674 75 V HN 0.495 nan 8.190 nan 0.000 0.470 76 D N 0.963 121.386 120.400 0.038 0.000 2.468 76 D HA -0.030 4.609 4.640 -0.003 0.000 0.243 76 D C 2.505 178.855 176.300 0.083 0.000 0.994 76 D CA 2.058 56.096 54.000 0.062 0.000 0.932 76 D CB -0.361 40.465 40.800 0.043 0.000 1.078 76 D HN 0.693 nan 8.370 nan 0.000 0.473 77 T N -1.625 112.952 114.554 0.039 0.000 2.995 77 T HA -0.137 4.211 4.350 -0.003 0.000 0.269 77 T C 1.785 176.540 174.700 0.092 0.000 1.091 77 T CA 0.731 62.849 62.100 0.029 0.000 1.128 77 T CB -0.119 68.724 68.868 -0.042 0.000 0.891 77 T HN 0.080 nan 8.240 nan 0.000 0.492 78 Y N 0.113 120.374 120.300 -0.065 0.000 2.624 78 Y HA 0.298 4.847 4.550 -0.003 0.000 0.260 78 Y C 2.537 178.507 175.900 0.118 0.000 1.090 78 Y CA -0.548 57.529 58.100 -0.038 0.000 1.347 78 Y CB -0.329 37.993 38.460 -0.230 0.000 1.349 78 Y HN 0.231 nan 8.280 nan 0.000 0.502 79 c N 1.636 120.227 118.600 -0.015 0.000 2.496 79 c HA -0.084 4.484 4.570 -0.003 0.000 0.281 79 c C 2.674 176.987 174.090 0.371 0.000 1.250 79 c CA 1.397 57.773 56.329 0.078 0.000 1.717 79 c CB -1.180 41.340 42.510 0.015 0.000 2.082 79 c HN 0.510 nan 8.230 nan 0.000 0.472 80 R N -0.327 120.352 120.500 0.298 0.000 2.096 80 R HA -0.154 4.184 4.340 -0.003 0.000 0.235 80 R C 2.367 178.770 176.300 0.171 0.000 1.127 80 R CA 1.377 57.623 56.100 0.244 0.000 0.968 80 R CB -0.693 29.693 30.300 0.144 0.000 0.861 80 R HN 0.715 nan 8.270 nan 0.000 0.440 81 H N 1.185 120.307 119.070 0.087 0.000 2.293 81 H HA -0.078 4.476 4.556 -0.003 0.000 0.300 81 H C 1.424 176.779 175.328 0.046 0.000 1.082 81 H CA 1.677 57.760 56.048 0.058 0.000 1.308 81 H CB 0.129 29.920 29.762 0.048 0.000 1.375 81 H HN 0.123 nan 8.280 nan 0.000 0.495 82 N N 0.329 119.080 118.700 0.085 0.000 2.166 82 N HA -0.173 4.565 4.740 -0.003 0.000 0.186 82 N C 1.942 177.401 175.510 -0.085 0.000 1.019 82 N CA 1.027 54.072 53.050 -0.008 0.000 0.856 82 N CB -0.932 37.536 38.487 -0.031 0.000 0.993 82 N HN 0.475 nan 8.380 nan 0.000 0.426 83 Y N 1.335 121.518 120.300 -0.195 0.000 2.128 83 Y HA -0.173 4.375 4.550 -0.003 0.000 0.284 83 Y C 2.395 178.104 175.900 -0.320 0.000 1.154 83 Y CA 1.980 59.840 58.100 -0.399 0.000 1.149 83 Y CB -0.603 37.449 38.460 -0.680 0.000 0.976 83 Y HN 0.055 nan 8.280 nan 0.000 0.505 84 G N -0.683 108.118 108.800 0.002 0.000 2.418 84 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.217 84 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.217 84 G C 1.671 176.467 174.900 -0.174 0.000 1.158 84 G CA 1.357 46.416 45.100 -0.069 0.000 0.771 84 G HN 0.366 nan 8.290 nan 0.000 0.545 85 V N 1.126 120.900 119.914 -0.234 0.000 2.295 85 V HA -0.042 4.076 4.120 -0.003 0.000 0.246 85 V C 2.823 178.838 176.094 -0.131 0.000 1.049 85 V CA 2.069 64.270 62.300 -0.164 0.000 1.024 85 V CB -0.703 31.034 31.823 -0.143 0.000 0.648 85 V HN 0.463 nan 8.190 nan 0.000 0.447 86 G N -1.278 107.328 108.800 -0.324 0.000 3.088 86 G HA2 -0.014 3.944 3.960 -0.003 0.000 0.217 86 G HA3 -0.014 3.944 3.960 -0.003 0.000 0.217 86 G C 1.244 175.556 174.900 -0.980 0.000 1.159 86 G CA 0.477 45.094 45.100 -0.805 0.000 0.760 86 G HN 0.563 nan 8.290 nan 0.000 0.550 87 E N 1.719 121.544 120.200 -0.625 0.000 2.049 87 E HA -0.264 4.084 4.350 -0.003 0.000 0.198 87 E C 2.623 178.984 176.600 -0.398 0.000 1.007 87 E CA 1.971 58.031 56.400 -0.568 0.000 0.809 87 E CB -0.195 29.271 29.700 -0.389 0.000 0.749 87 E HN 0.440 nan 8.360 nan 0.000 0.450 88 S N 0.025 115.576 115.700 -0.248 0.000 2.400 88 S HA -0.194 4.275 4.470 -0.003 0.000 0.232 88 S C 1.607 176.187 174.600 -0.034 0.000 1.025 88 S CA 1.310 59.461 58.200 -0.083 0.000 0.993 88 S CB -0.687 62.531 63.200 0.029 0.000 0.808 88 S HN 0.540 nan 8.310 nan 0.000 0.478 89 F N 1.038 120.895 119.950 -0.157 0.000 2.661 89 F HA 0.513 5.038 4.527 -0.003 0.000 0.306 89 F C 1.337 176.987 175.800 -0.250 0.000 1.094 89 F CA -0.009 57.866 58.000 -0.208 0.000 1.254 89 F CB -0.175 38.668 39.000 -0.263 0.000 1.040 89 F HN 0.303 nan 8.300 nan 0.000 0.562 90 T N -3.439 110.845 114.554 -0.449 0.000 3.400 90 T HA 0.125 4.474 4.350 -0.003 0.000 0.228 90 T C 1.518 176.216 174.700 -0.004 0.000 0.992 90 T CA 0.863 62.857 62.100 -0.176 0.000 1.222 90 T CB -0.763 67.931 68.868 -0.289 0.000 1.236 90 T HN -0.053 nan 8.240 nan 0.000 0.357 91 V N 2.755 122.544 119.914 -0.207 0.000 2.332 91 V HA -0.160 3.958 4.120 -0.003 0.000 0.248 91 V C 2.501 178.579 176.094 -0.026 0.000 1.055 91 V CA 2.191 64.400 62.300 -0.151 0.000 1.038 91 V CB -0.977 30.618 31.823 -0.379 0.000 0.651 91 V HN 0.590 nan 8.190 nan 0.000 0.450 92 Q N -0.618 119.153 119.800 -0.049 0.000 2.360 92 Q HA 0.101 4.440 4.340 -0.003 0.000 0.202 92 Q C 1.119 177.171 176.000 0.087 0.000 0.915 92 Q CA -0.258 55.554 55.803 0.016 0.000 0.943 92 Q CB 0.132 28.862 28.738 -0.013 0.000 1.064 92 Q HN 0.518 nan 8.270 nan 0.000 0.511 93 R N 2.132 122.714 120.500 0.137 0.000 2.484 93 R HA 0.030 4.368 4.340 -0.003 0.000 0.293 93 R C -0.736 175.776 176.300 0.355 0.000 1.023 93 R CA 0.425 56.644 56.100 0.198 0.000 1.037 93 R CB 0.442 30.816 30.300 0.123 0.000 0.951 93 R HN -0.043 nan 8.270 nan 0.000 0.418 94 R N 4.268 124.940 120.500 0.286 0.000 2.539 94 R HA 0.279 4.617 4.340 -0.003 0.000 0.295 94 R C -1.500 174.990 176.300 0.317 0.000 1.138 94 R CA -0.734 55.569 56.100 0.337 0.000 0.936 94 R CB 1.869 32.310 30.300 0.235 0.000 1.182 94 R HN 0.315 nan 8.270 nan 0.000 0.459 95 V N 4.578 124.724 119.914 0.387 0.000 2.448 95 V HA 0.333 4.451 4.120 -0.003 0.000 0.295 95 V C -0.301 175.934 176.094 0.236 0.000 1.025 95 V CA -1.135 61.302 62.300 0.229 0.000 0.859 95 V CB 1.217 33.143 31.823 0.172 0.000 0.988 95 V HN 0.611 nan 8.190 nan 0.000 0.431 96 Y N 5.854 126.238 120.300 0.139 0.000 2.336 96 Y HA 0.691 5.239 4.550 -0.003 0.000 0.331 96 Y C -2.323 173.598 175.900 0.035 0.000 1.211 96 Y CA -3.082 55.056 58.100 0.064 0.000 1.346 96 Y CB -0.022 38.479 38.460 0.068 0.000 1.271 96 Y HN 0.431 nan 8.280 nan 0.000 0.538 97 P HA 0.180 nan 4.420 nan 0.000 0.281 97 P C -1.320 176.122 177.300 0.237 0.000 1.249 97 P CA -0.518 62.688 63.100 0.177 0.000 0.810 97 P CB 1.833 33.536 31.700 0.004 0.000 1.008 98 E N 0.998 121.305 120.200 0.178 0.000 2.179 98 E HA 0.423 4.771 4.350 -0.003 0.000 0.275 98 E C -1.317 175.354 176.600 0.118 0.000 0.945 98 E CA -0.930 55.568 56.400 0.163 0.000 0.792 98 E CB 1.288 31.063 29.700 0.124 0.000 1.125 98 E HN 0.102 nan 8.360 nan 0.000 0.397 99 V N 3.843 123.810 119.914 0.088 0.000 2.448 99 V HA 0.386 4.504 4.120 -0.003 0.000 0.295 99 V C -0.480 175.655 176.094 0.068 0.000 1.025 99 V CA -0.559 61.770 62.300 0.048 0.000 0.859 99 V CB 1.891 33.709 31.823 -0.008 0.000 0.988 99 V HN 0.779 nan 8.190 nan 0.000 0.431 100 T N 4.283 118.889 114.554 0.086 0.000 2.812 100 T HA 0.600 4.948 4.350 -0.003 0.000 0.282 100 T C -0.576 174.210 174.700 0.143 0.000 0.990 100 T CA -0.420 61.766 62.100 0.143 0.000 0.960 100 T CB 1.758 70.744 68.868 0.197 0.000 0.948 100 T HN 0.311 nan 8.240 nan 0.000 0.438 101 V N 5.015 125.022 119.914 0.155 0.000 2.417 101 V HA 0.709 4.828 4.120 -0.003 0.000 0.291 101 V C -1.084 175.092 176.094 0.137 0.000 1.024 101 V CA -0.820 61.536 62.300 0.094 0.000 0.861 101 V CB 0.801 32.713 31.823 0.148 0.000 0.985 101 V HN 0.925 nan 8.190 nan 0.000 0.436 102 Y N 3.635 123.898 120.300 -0.062 0.000 2.544 102 Y HA 0.777 5.325 4.550 -0.003 0.000 0.342 102 Y C -3.242 172.516 175.900 -0.236 0.000 1.062 102 Y CA -3.473 54.564 58.100 -0.105 0.000 1.023 102 Y CB 1.552 40.007 38.460 -0.009 0.000 1.308 102 Y HN 0.385 nan 8.280 nan 0.000 0.457 103 P HA 0.396 nan 4.420 nan 0.000 0.276 103 P C -0.672 176.618 177.300 -0.016 0.000 1.253 103 P CA 0.310 63.294 63.100 -0.195 0.000 0.766 103 P CB 1.012 32.690 31.700 -0.037 0.000 0.845 115 L N 5.134 126.000 121.223 -0.593 0.000 2.307 115 L HA 0.738 5.076 4.340 -0.003 0.000 0.282 115 L C -0.415 176.199 176.870 -0.426 0.000 1.051 115 L CA -1.041 53.381 54.840 -0.696 0.000 0.804 115 L CB 1.795 43.188 42.059 -1.110 0.000 1.197 115 L HN 0.314 nan 8.230 nan 0.000 0.431 116 V N 2.036 121.692 119.914 -0.429 0.000 2.459 116 V HA 0.254 4.372 4.120 -0.003 0.000 0.295 116 V C -0.350 175.657 176.094 -0.145 0.000 1.029 116 V CA -0.572 61.513 62.300 -0.358 0.000 0.874 116 V CB 1.901 33.175 31.823 -0.915 0.000 0.985 116 V HN 0.887 nan 8.190 nan 0.000 0.438 117 c N 4.828 123.477 118.600 0.082 0.000 2.291 117 c HA 0.649 5.218 4.570 -0.003 0.000 0.322 117 c C 0.503 174.561 174.090 -0.053 0.000 1.205 117 c CA -0.314 55.955 56.329 -0.101 0.000 1.495 117 c CB 0.067 42.264 42.510 -0.523 0.000 2.127 117 c HN 0.905 nan 8.230 nan 0.000 0.452 118 S N 4.800 120.509 115.700 0.015 0.000 2.422 118 S HA 0.660 5.128 4.470 -0.003 0.000 0.308 118 S C -0.613 174.043 174.600 0.092 0.000 1.097 118 S CA -0.391 57.867 58.200 0.096 0.000 1.099 118 S CB 0.611 63.936 63.200 0.208 0.000 0.976 118 S HN 0.697 nan 8.310 nan 0.000 0.471 119 V N 6.466 126.450 119.914 0.115 0.000 2.370 119 V HA 0.494 4.612 4.120 -0.003 0.000 0.283 119 V C -0.271 176.013 176.094 0.316 0.000 1.023 119 V CA -0.743 61.655 62.300 0.163 0.000 0.857 119 V CB 0.999 32.864 31.823 0.071 0.000 0.985 119 V HN 0.902 nan 8.190 nan 0.000 0.443 120 N N 2.135 120.995 118.700 0.266 0.000 2.321 120 N HA 0.688 5.426 4.740 -0.003 0.000 0.290 120 N C 0.757 176.354 175.510 0.145 0.000 1.212 120 N CA -0.049 53.111 53.050 0.183 0.000 0.767 120 N CB 1.851 40.395 38.487 0.096 0.000 1.494 120 N HN 0.910 nan 8.380 nan 0.000 0.479 121 G N -0.017 108.777 108.800 -0.011 0.000 2.168 121 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.257 121 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.257 121 G C -0.143 174.762 174.900 0.009 0.000 0.997 121 G CA 0.933 46.010 45.100 -0.038 0.000 0.708 121 G HN 0.515 nan 8.290 nan 0.000 0.520 122 F N -1.436 118.544 119.950 0.050 0.000 2.380 122 F HA 0.858 5.383 4.527 -0.003 0.000 0.321 122 F C -0.100 175.891 175.800 0.319 0.000 1.103 122 F CA -2.406 55.600 58.000 0.010 0.000 1.067 122 F CB 1.004 39.796 39.000 -0.347 0.000 1.265 122 F HN 0.161 nan 8.300 nan 0.000 0.517 123 Y N 2.007 122.602 120.300 0.492 0.000 2.474 123 Y HA 0.386 4.935 4.550 -0.003 0.000 0.326 123 Y C -2.844 173.423 175.900 0.611 0.000 1.160 123 Y CA -2.161 56.280 58.100 0.569 0.000 1.056 123 Y CB 2.175 40.865 38.460 0.384 0.000 1.330 123 Y HN 0.534 nan 8.280 nan 0.000 0.447 124 P HA 0.145 nan 4.420 nan 0.000 0.293 124 P C 0.382 177.582 177.300 -0.168 0.000 1.298 124 P CA 0.599 63.327 63.100 -0.620 0.000 0.757 124 P CB 0.909 32.352 31.700 -0.428 0.000 1.262 125 G N -0.516 107.904 108.800 -0.633 0.000 2.422 125 G HA2 -0.114 3.845 3.960 -0.003 0.000 0.218 125 G HA3 -0.114 3.845 3.960 -0.003 0.000 0.218 125 G C 0.511 175.221 174.900 -0.317 0.000 1.140 125 G CA 0.227 44.727 45.100 -1.000 0.000 0.775 125 G HN 0.513 nan 8.290 nan 0.000 0.545 126 S N 0.265 115.811 115.700 -0.258 0.000 2.629 126 S HA 0.339 4.807 4.470 -0.003 0.000 0.302 126 S C -0.266 174.237 174.600 -0.160 0.000 1.244 126 S CA 0.344 58.428 58.200 -0.193 0.000 1.098 126 S CB 0.449 63.531 63.200 -0.198 0.000 0.858 126 S HN 0.347 nan 8.310 nan 0.000 0.502 127 I N 2.280 122.765 120.570 -0.142 0.000 2.908 127 I HA 0.346 4.515 4.170 -0.003 0.000 0.300 127 I C -1.550 174.482 176.117 -0.142 0.000 1.385 127 I CA -0.521 60.680 61.300 -0.166 0.000 1.004 127 I CB 2.030 39.788 38.000 -0.403 0.000 1.309 127 I HN 0.473 nan 8.210 nan 0.000 0.449 128 E N 5.182 125.305 120.200 -0.128 0.000 2.218 128 E HA 0.538 4.886 4.350 -0.003 0.000 0.263 128 E C -1.596 174.944 176.600 -0.101 0.000 0.879 128 E CA -0.711 55.636 56.400 -0.090 0.000 0.762 128 E CB 2.806 32.474 29.700 -0.054 0.000 1.166 128 E HN 0.251 nan 8.360 nan 0.000 0.415 129 V N 3.770 123.625 119.914 -0.098 0.000 2.444 129 V HA 0.460 4.579 4.120 -0.003 0.000 0.294 129 V C -0.209 175.825 176.094 -0.101 0.000 1.022 129 V CA -0.710 61.514 62.300 -0.127 0.000 0.850 129 V CB 1.482 33.210 31.823 -0.158 0.000 0.992 129 V HN 0.575 nan 8.190 nan 0.000 0.426 130 R N 2.765 123.219 120.500 -0.076 0.000 2.670 130 R HA 0.486 4.824 4.340 -0.003 0.000 0.289 130 R C -1.603 174.679 176.300 -0.029 0.000 0.965 130 R CA -0.554 55.526 56.100 -0.034 0.000 0.899 130 R CB 2.532 32.869 30.300 0.061 0.000 1.173 130 R HN 0.652 nan 8.270 nan 0.000 0.456 131 W N 2.536 123.797 121.300 -0.066 0.000 2.433 131 W HA 0.405 5.063 4.660 -0.003 0.000 0.315 131 W C -0.706 175.739 176.519 -0.124 0.000 1.087 131 W CA -0.326 57.027 57.345 0.013 0.000 1.205 131 W CB 1.002 30.456 29.460 -0.010 0.000 1.288 131 W HN 0.356 nan 8.180 nan 0.000 0.504 132 F N 2.767 122.989 119.950 0.452 0.000 2.546 132 F HA 0.539 5.065 4.527 -0.003 0.000 0.320 132 F C 0.035 175.979 175.800 0.240 0.000 1.076 132 F CA -1.303 56.849 58.000 0.253 0.000 0.928 132 F CB 2.026 41.113 39.000 0.146 0.000 1.189 132 F HN 0.115 nan 8.300 nan 0.000 0.465 133 R N 2.568 123.204 120.500 0.227 0.000 2.483 133 R HA 0.301 4.639 4.340 -0.003 0.000 0.303 133 R C -0.372 175.900 176.300 -0.048 0.000 0.987 133 R CA -0.452 55.605 56.100 -0.072 0.000 0.881 133 R CB 0.925 31.161 30.300 -0.108 0.000 1.177 133 R HN 0.791 nan 8.270 nan 0.000 0.451 134 N N 2.973 121.609 118.700 -0.108 0.000 2.721 134 N HA -0.213 4.525 4.740 -0.003 0.000 0.249 134 N C 0.516 176.047 175.510 0.035 0.000 1.072 134 N CA 2.027 55.049 53.050 -0.047 0.000 0.710 134 N CB -1.116 37.332 38.487 -0.065 0.000 0.993 134 N HN 1.123 nan 8.380 nan 0.000 0.547 135 G N -2.261 106.600 108.800 0.102 0.000 2.179 135 G HA2 -0.319 3.639 3.960 -0.003 0.000 0.260 135 G HA3 -0.319 3.639 3.960 -0.003 0.000 0.260 135 G C -0.360 174.718 174.900 0.297 0.000 0.977 135 G CA 0.702 45.882 45.100 0.134 0.000 0.641 135 G HN 0.601 nan 8.290 nan 0.000 0.533 136 Q N 0.415 120.387 119.800 0.286 0.000 2.282 136 Q HA 0.446 4.784 4.340 -0.003 0.000 0.260 136 Q C 0.015 176.085 176.000 0.116 0.000 0.964 136 Q CA -0.571 55.366 55.803 0.224 0.000 0.880 136 Q CB 1.725 30.513 28.738 0.084 0.000 1.286 136 Q HN 0.604 nan 8.270 nan 0.000 0.445 137 E N 2.049 122.144 120.200 -0.176 0.000 2.360 137 E HA 0.009 4.357 4.350 -0.003 0.000 0.269 137 E C -0.638 175.793 176.600 -0.280 0.000 1.022 137 E CA -0.038 55.936 56.400 -0.710 0.000 0.887 137 E CB 0.713 29.959 29.700 -0.756 0.000 0.990 137 E HN 0.273 nan 8.360 nan 0.000 0.426 138 E N 3.855 123.929 120.200 -0.210 0.000 2.200 138 E HA 0.057 4.405 4.350 -0.003 0.000 0.283 138 E C 0.349 176.911 176.600 -0.063 0.000 1.015 138 E CA -0.257 56.103 56.400 -0.067 0.000 0.819 138 E CB 1.492 31.198 29.700 0.011 0.000 1.081 138 E HN 0.505 nan 8.360 nan 0.000 0.397 139 K N 0.629 120.999 120.400 -0.050 0.000 2.312 139 K HA 0.042 4.360 4.320 -0.003 0.000 0.206 139 K C 0.945 177.530 176.600 -0.024 0.000 1.121 139 K CA 0.340 56.605 56.287 -0.037 0.000 0.923 139 K CB -0.668 31.808 32.500 -0.039 0.000 1.162 139 K HN 0.424 nan 8.250 nan 0.000 0.478 140 T N -0.874 113.664 114.554 -0.027 0.000 2.907 140 T HA 0.446 4.795 4.350 -0.003 0.000 0.298 140 T C 1.051 175.728 174.700 -0.038 0.000 1.017 140 T CA 0.346 62.430 62.100 -0.027 0.000 1.118 140 T CB 1.029 69.883 68.868 -0.024 0.000 0.948 140 T HN 0.613 nan 8.240 nan 0.000 0.531 141 G N 1.267 110.042 108.800 -0.041 0.000 2.136 141 G HA2 -0.179 3.779 3.960 -0.003 0.000 0.242 141 G HA3 -0.179 3.779 3.960 -0.003 0.000 0.242 141 G C -0.043 174.809 174.900 -0.080 0.000 0.989 141 G CA -0.060 45.002 45.100 -0.064 0.000 0.682 141 G HN 1.093 nan 8.290 nan 0.000 0.522 142 V N 0.600 120.490 119.914 -0.040 0.000 2.417 142 V HA 0.692 4.810 4.120 -0.003 0.000 0.291 142 V C 0.260 176.364 176.094 0.016 0.000 1.024 142 V CA -0.683 61.616 62.300 -0.001 0.000 0.861 142 V CB 1.887 33.749 31.823 0.065 0.000 0.985 142 V HN 0.410 nan 8.190 nan 0.000 0.436 143 V N 3.310 123.240 119.914 0.027 0.000 2.656 143 V HA 0.642 4.761 4.120 -0.003 0.000 0.307 143 V C -0.168 175.955 176.094 0.049 0.000 1.051 143 V CA -0.474 61.841 62.300 0.024 0.000 0.893 143 V CB 2.009 33.834 31.823 0.003 0.000 0.999 143 V HN 0.800 nan 8.190 nan 0.000 0.426 144 S N 1.460 117.186 115.700 0.042 0.000 2.503 144 S HA 0.427 4.895 4.470 -0.003 0.000 0.301 144 S C 1.126 175.751 174.600 0.041 0.000 1.087 144 S CA 0.202 58.431 58.200 0.048 0.000 1.042 144 S CB 1.854 65.079 63.200 0.042 0.000 1.043 144 S HN 1.078 nan 8.310 nan 0.000 0.489 145 T N 1.430 116.014 114.554 0.049 0.000 3.072 145 T HA 0.403 4.751 4.350 -0.003 0.000 0.266 145 T C 1.180 175.910 174.700 0.050 0.000 1.127 145 T CA 0.669 62.797 62.100 0.048 0.000 1.107 145 T CB -1.004 67.898 68.868 0.057 0.000 0.910 145 T HN 1.709 nan 8.240 nan 0.000 0.513 146 G N 0.846 109.678 108.800 0.053 0.000 2.756 146 G HA2 0.005 3.964 3.960 -0.003 0.000 0.678 146 G HA3 0.005 3.964 3.960 -0.003 0.000 0.678 146 G C -0.851 174.097 174.900 0.080 0.000 1.349 146 G CA -0.552 44.579 45.100 0.052 0.000 0.847 146 G HN 0.643 nan 8.290 nan 0.000 0.548 147 L N 0.531 121.802 121.223 0.079 0.000 2.410 147 L HA 0.583 4.921 4.340 -0.003 0.000 0.273 147 L C 0.457 177.425 176.870 0.163 0.000 1.144 147 L CA -0.308 54.606 54.840 0.122 0.000 0.863 147 L CB 0.435 42.515 42.059 0.036 0.000 1.140 147 L HN 0.497 nan 8.230 nan 0.000 0.463 148 I N 5.021 125.717 120.570 0.210 0.000 2.389 148 I HA 0.276 4.444 4.170 -0.003 0.000 0.288 148 I C -0.071 176.133 176.117 0.145 0.000 0.999 148 I CA -0.424 60.964 61.300 0.147 0.000 1.129 148 I CB 1.424 39.470 38.000 0.077 0.000 1.288 148 I HN 0.644 nan 8.210 nan 0.000 0.444 149 Q N 5.258 125.078 119.800 0.034 0.000 2.349 149 Q HA 0.240 4.578 4.340 -0.003 0.000 0.254 149 Q C 0.654 176.506 176.000 -0.246 0.000 0.980 149 Q CA -0.291 55.344 55.803 -0.280 0.000 0.924 149 Q CB 0.873 29.461 28.738 -0.249 0.000 1.209 149 Q HN 0.413 nan 8.270 nan 0.000 0.445 150 N N 2.852 121.373 118.700 -0.298 0.000 2.512 150 N HA -0.031 4.707 4.740 -0.003 0.000 0.183 150 N C 0.882 176.291 175.510 -0.168 0.000 1.073 150 N CA 1.000 53.939 53.050 -0.185 0.000 0.911 150 N CB 0.332 38.723 38.487 -0.161 0.000 0.964 150 N HN 0.911 nan 8.380 nan 0.000 0.447 151 G N 1.526 110.184 108.800 -0.236 0.000 2.176 151 G HA2 -0.249 3.710 3.960 -0.003 0.000 0.253 151 G HA3 -0.249 3.710 3.960 -0.003 0.000 0.253 151 G C -0.019 174.806 174.900 -0.124 0.000 0.979 151 G CA 0.536 45.525 45.100 -0.186 0.000 0.641 151 G HN 0.543 nan 8.290 nan 0.000 0.530 152 D N -1.816 118.522 120.400 -0.103 0.000 2.696 152 D HA 0.289 4.927 4.640 -0.003 0.000 0.269 152 D C 0.638 177.038 176.300 0.167 0.000 1.319 152 D CA -0.950 53.078 54.000 0.047 0.000 0.826 152 D CB -0.837 39.968 40.800 0.008 0.000 1.086 152 D HN 0.634 nan 8.370 nan 0.000 0.481 153 W N 0.521 121.697 121.300 -0.206 0.000 4.034 153 W HA -0.224 4.435 4.660 -0.003 0.000 0.345 153 W C -0.073 176.363 176.519 -0.139 0.000 1.308 153 W CA 0.925 58.125 57.345 -0.241 0.000 0.740 153 W CB -2.619 26.636 29.460 -0.341 0.000 2.404 153 W HN 0.333 nan 8.180 nan 0.000 1.353 154 T N -3.274 111.227 114.554 -0.089 0.000 2.883 154 T HA 0.832 5.180 4.350 -0.003 0.000 0.301 154 T C -0.625 173.809 174.700 -0.444 0.000 1.158 154 T CA -0.941 61.100 62.100 -0.099 0.000 1.007 154 T CB 2.403 71.222 68.868 -0.081 0.000 1.186 154 T HN -0.059 nan 8.240 nan 0.000 0.499 155 F N 0.598 120.248 119.950 -0.499 0.000 2.618 155 F HA 0.760 5.285 4.527 -0.003 0.000 0.332 155 F C 0.145 175.422 175.800 -0.872 0.000 1.061 155 F CA -0.743 56.835 58.000 -0.703 0.000 0.974 155 F CB 2.334 40.764 39.000 -0.950 0.000 1.310 155 F HN 0.936 nan 8.300 nan 0.000 0.491 156 Q N -0.352 119.314 119.800 -0.222 0.000 2.482 156 Q HA 0.713 5.052 4.340 -0.003 0.000 0.286 156 Q C -1.683 174.439 176.000 0.202 0.000 1.007 156 Q CA -0.963 54.846 55.803 0.010 0.000 0.801 156 Q CB 2.605 31.356 28.738 0.022 0.000 1.455 156 Q HN 0.637 nan 8.270 nan 0.000 0.398 157 T N 0.769 115.490 114.554 0.279 0.000 2.942 157 T HA 0.582 4.930 4.350 -0.003 0.000 0.327 157 T C -2.136 172.650 174.700 0.142 0.000 1.360 157 T CA -0.470 61.754 62.100 0.206 0.000 1.055 157 T CB 1.397 70.406 68.868 0.235 0.000 1.261 157 T HN 0.480 nan 8.240 nan 0.000 0.485 158 L N 3.591 124.874 121.223 0.100 0.000 2.362 158 L HA 0.768 5.106 4.340 -0.003 0.000 0.275 158 L C -0.623 176.288 176.870 0.068 0.000 0.998 158 L CA -0.661 54.226 54.840 0.077 0.000 0.820 158 L CB 2.106 44.212 42.059 0.079 0.000 1.270 158 L HN 0.489 nan 8.230 nan 0.000 0.415 159 V N 3.929 123.887 119.914 0.074 0.000 2.407 159 V HA 0.534 4.653 4.120 -0.003 0.000 0.291 159 V C -0.171 176.118 176.094 0.326 0.000 1.018 159 V CA -0.504 61.881 62.300 0.142 0.000 0.842 159 V CB 1.540 33.399 31.823 0.061 0.000 0.996 159 V HN 0.634 nan 8.190 nan 0.000 0.426 160 M N 5.384 125.106 119.600 0.203 0.000 2.363 160 M HA 0.622 5.100 4.480 -0.003 0.000 0.343 160 M C -0.856 175.394 176.300 -0.084 0.000 1.165 160 M CA -0.547 54.796 55.300 0.072 0.000 1.046 160 M CB 1.519 34.098 32.600 -0.035 0.000 1.648 160 M HN 0.530 nan 8.290 nan 0.000 0.452 161 L N 2.521 123.480 121.223 -0.440 0.000 2.372 161 L HA 0.500 4.838 4.340 -0.003 0.000 0.274 161 L C -1.041 175.532 176.870 -0.495 0.000 0.988 161 L CA -0.125 54.323 54.840 -0.654 0.000 0.833 161 L CB 1.381 42.574 42.059 -1.444 0.000 1.236 161 L HN 0.694 nan 8.230 nan 0.000 0.410 162 E N 3.057 123.076 120.200 -0.302 0.000 2.194 162 E HA 0.540 4.888 4.350 -0.003 0.000 0.284 162 E C -0.483 175.990 176.600 -0.211 0.000 1.035 162 E CA -0.008 56.255 56.400 -0.228 0.000 0.836 162 E CB 1.166 30.782 29.700 -0.140 0.000 1.070 162 E HN 0.648 nan 8.360 nan 0.000 0.401 163 T N 1.165 115.587 114.554 -0.219 0.000 2.762 163 T HA 0.418 4.766 4.350 -0.003 0.000 0.301 163 T C -1.885 172.771 174.700 -0.074 0.000 1.299 163 T CA -0.682 61.342 62.100 -0.128 0.000 1.005 163 T CB 1.690 70.481 68.868 -0.129 0.000 1.377 163 T HN 0.192 nan 8.240 nan 0.000 0.504 164 V N 3.997 123.924 119.914 0.022 0.000 2.380 164 V HA 0.588 4.706 4.120 -0.003 0.000 0.272 164 V C -2.661 173.514 176.094 0.135 0.000 1.011 164 V CA -1.713 60.616 62.300 0.048 0.000 0.826 164 V CB 0.851 32.692 31.823 0.029 0.000 1.040 164 V HN 0.786 nan 8.190 nan 0.000 0.441 165 P HA 0.263 nan 4.420 nan 0.000 0.267 165 P C -0.215 177.188 177.300 0.172 0.000 1.200 165 P CA 0.171 63.472 63.100 0.334 0.000 0.772 165 P CB 0.467 32.440 31.700 0.455 0.000 0.855 166 R N 0.596 121.171 120.500 0.124 0.000 2.549 166 R HA 0.393 4.732 4.340 -0.003 0.000 0.259 166 R C 0.421 176.754 176.300 0.055 0.000 1.095 166 R CA -0.759 55.379 56.100 0.063 0.000 1.148 166 R CB 0.380 30.697 30.300 0.028 0.000 1.181 166 R HN 0.416 nan 8.270 nan 0.000 0.571 167 S N 0.309 116.026 115.700 0.029 0.000 2.596 167 S HA 0.077 4.545 4.470 -0.003 0.000 0.298 167 S C 0.954 175.556 174.600 0.003 0.000 1.255 167 S CA 0.866 59.075 58.200 0.015 0.000 1.083 167 S CB -0.301 62.903 63.200 0.006 0.000 0.837 167 S HN 0.818 nan 8.310 nan 0.000 0.499 168 G N 3.399 112.194 108.800 -0.009 0.000 2.283 168 G HA2 -0.289 3.669 3.960 -0.003 0.000 0.280 168 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.280 168 G C -0.135 174.750 174.900 -0.026 0.000 1.029 168 G CA 0.639 45.718 45.100 -0.034 0.000 0.840 168 G HN 0.910 nan 8.290 nan 0.000 0.505 169 E N -0.589 119.617 120.200 0.011 0.000 2.384 169 E HA 0.403 4.751 4.350 -0.003 0.000 0.266 169 E C 0.454 177.036 176.600 -0.030 0.000 1.012 169 E CA -0.230 56.152 56.400 -0.029 0.000 0.901 169 E CB 0.798 30.503 29.700 0.008 0.000 0.967 169 E HN 0.241 nan 8.360 nan 0.000 0.435 170 V N 6.151 126.000 119.914 -0.109 0.000 2.350 170 V HA 0.231 4.349 4.120 -0.003 0.000 0.276 170 V C -0.796 175.278 176.094 -0.033 0.000 1.028 170 V CA -0.505 61.795 62.300 -0.000 0.000 0.860 170 V CB 0.097 31.925 31.823 0.009 0.000 0.990 170 V HN 0.593 nan 8.190 nan 0.000 0.453 171 Y N 2.216 122.720 120.300 0.339 0.000 2.361 171 Y HA 0.633 5.182 4.550 -0.003 0.000 0.332 171 Y C 0.742 176.927 175.900 0.475 0.000 1.101 171 Y CA -0.455 57.902 58.100 0.429 0.000 1.137 171 Y CB 2.162 40.899 38.460 0.462 0.000 1.207 171 Y HN 0.520 nan 8.280 nan 0.000 0.463 172 T N 2.202 117.135 114.554 0.631 0.000 2.881 172 T HA 0.267 4.615 4.350 -0.003 0.000 0.290 172 T C -1.375 173.516 174.700 0.318 0.000 1.000 172 T CA -0.565 61.779 62.100 0.406 0.000 0.978 172 T CB 0.922 69.917 68.868 0.213 0.000 0.997 172 T HN 0.746 nan 8.240 nan 0.000 0.443 173 c N 4.512 123.080 118.600 -0.052 0.000 2.273 173 c HA 0.657 5.225 4.570 -0.003 0.000 0.328 173 c C -0.057 173.930 174.090 -0.171 0.000 1.275 173 c CA -0.330 55.724 56.329 -0.459 0.000 1.704 173 c CB -0.236 41.772 42.510 -0.838 0.000 2.326 173 c HN 0.955 nan 8.230 nan 0.000 0.517 174 Q N 4.819 124.574 119.800 -0.075 0.000 2.333 174 Q HA 0.713 5.051 4.340 -0.003 0.000 0.267 174 Q C -1.723 174.241 176.000 -0.060 0.000 1.012 174 Q CA -0.451 55.332 55.803 -0.034 0.000 0.824 174 Q CB 1.822 30.581 28.738 0.035 0.000 1.290 174 Q HN 0.669 nan 8.270 nan 0.000 0.449 175 V N 3.647 123.514 119.914 -0.078 0.000 2.540 175 V HA 0.437 4.555 4.120 -0.003 0.000 0.302 175 V C -0.748 175.311 176.094 -0.058 0.000 1.035 175 V CA -0.669 61.574 62.300 -0.095 0.000 0.873 175 V CB 1.901 33.646 31.823 -0.131 0.000 0.992 175 V HN 0.830 nan 8.190 nan 0.000 0.428 176 E N 3.719 123.887 120.200 -0.053 0.000 2.187 176 E HA 0.566 4.914 4.350 -0.003 0.000 0.268 176 E C -1.227 175.373 176.600 -0.000 0.000 0.896 176 E CA -0.628 55.758 56.400 -0.023 0.000 0.766 176 E CB 2.482 32.166 29.700 -0.026 0.000 1.142 176 E HN 0.724 nan 8.360 nan 0.000 0.408 177 H N 2.636 121.648 119.070 -0.096 0.000 3.046 177 H HA 0.165 4.719 4.556 -0.003 0.000 0.363 177 H C -2.339 172.969 175.328 -0.033 0.000 1.203 177 H CA -1.853 54.136 56.048 -0.099 0.000 1.169 177 H CB 2.426 32.113 29.762 -0.125 0.000 1.851 177 H HN 0.188 nan 8.280 nan 0.000 0.546 178 P HA -0.169 nan 4.420 nan 0.000 0.218 178 P C 1.340 178.623 177.300 -0.028 0.000 1.146 178 P CA 1.998 64.957 63.100 -0.235 0.000 0.813 178 P CB 0.198 31.715 31.700 -0.305 0.000 0.778 179 S N -1.860 113.938 115.700 0.162 0.000 2.481 179 S HA -0.008 4.460 4.470 -0.003 0.000 0.231 179 S C 0.709 175.422 174.600 0.188 0.000 0.996 179 S CA 0.405 58.771 58.200 0.277 0.000 0.942 179 S CB -0.902 62.587 63.200 0.481 0.000 0.768 179 S HN 0.030 nan 8.310 nan 0.000 0.520 180 L N 1.179 122.491 121.223 0.149 0.000 2.325 180 L HA 0.393 4.731 4.340 -0.003 0.000 0.278 180 L C 1.271 178.156 176.870 0.024 0.000 1.023 180 L CA -0.612 54.266 54.840 0.063 0.000 0.811 180 L CB 1.633 43.721 42.059 0.048 0.000 1.249 180 L HN 0.008 nan 8.230 nan 0.000 0.431 181 T N -0.147 114.409 114.554 0.003 0.000 2.821 181 T HA -0.049 4.300 4.350 -0.003 0.000 0.267 181 T C 0.733 175.425 174.700 -0.013 0.000 1.046 181 T CA 1.298 63.394 62.100 -0.006 0.000 1.139 181 T CB 0.028 68.889 68.868 -0.011 0.000 0.871 181 T HN 0.775 nan 8.240 nan 0.000 0.454 182 S N 0.135 115.823 115.700 -0.020 0.000 2.704 182 S HA 0.655 5.123 4.470 -0.003 0.000 0.296 182 S C -3.226 171.356 174.600 -0.029 0.000 1.138 182 S CA -1.849 56.335 58.200 -0.026 0.000 0.875 182 S CB 1.419 64.599 63.200 -0.033 0.000 1.151 182 S HN -0.131 nan 8.310 nan 0.000 0.500 183 P HA 0.269 nan 4.420 nan 0.000 0.268 183 P C -1.101 176.169 177.300 -0.049 0.000 1.208 183 P CA -0.430 62.646 63.100 -0.041 0.000 0.777 183 P CB 0.200 31.868 31.700 -0.052 0.000 0.875 184 L N 3.022 124.216 121.223 -0.048 0.000 2.272 184 L HA 0.483 4.821 4.340 -0.003 0.000 0.289 184 L C -0.610 176.228 176.870 -0.055 0.000 1.032 184 L CA 0.340 55.150 54.840 -0.050 0.000 0.810 184 L CB 0.539 42.574 42.059 -0.040 0.000 1.205 184 L HN 0.255 nan 8.230 nan 0.000 0.422 185 T N 4.572 119.096 114.554 -0.049 0.000 2.829 185 T HA 0.710 5.058 4.350 -0.003 0.000 0.280 185 T C -0.920 173.772 174.700 -0.013 0.000 0.999 185 T CA -0.435 61.638 62.100 -0.045 0.000 0.983 185 T CB 1.725 70.559 68.868 -0.058 0.000 0.968 185 T HN 0.376 nan 8.240 nan 0.000 0.446 186 V N 3.637 123.552 119.914 0.002 0.000 2.482 186 V HA 0.425 4.543 4.120 -0.003 0.000 0.295 186 V C -0.221 175.943 176.094 0.117 0.000 1.026 186 V CA -0.921 61.411 62.300 0.054 0.000 0.856 186 V CB 1.605 33.457 31.823 0.047 0.000 1.001 186 V HN 0.963 nan 8.190 nan 0.000 0.424 187 E N 4.268 124.560 120.200 0.152 0.000 2.171 187 E HA 0.488 4.836 4.350 -0.003 0.000 0.271 187 E C -1.531 175.260 176.600 0.318 0.000 0.916 187 E CA -0.797 55.739 56.400 0.227 0.000 0.774 187 E CB 2.122 31.905 29.700 0.139 0.000 1.128 187 E HN 0.615 nan 8.360 nan 0.000 0.403 188 W N 4.416 125.842 121.300 0.210 0.000 2.600 188 W HA 0.406 5.065 4.660 -0.003 0.000 0.325 188 W C -0.985 175.669 176.519 0.224 0.000 1.034 188 W CA -1.027 56.440 57.345 0.204 0.000 1.226 188 W CB 1.531 31.133 29.460 0.238 0.000 1.379 188 W HN 0.522 nan 8.180 nan 0.000 0.466 189 R N 4.705 124.987 120.500 -0.364 0.000 2.338 189 R HA 0.682 5.020 4.340 -0.003 0.000 0.317 189 R C 0.246 176.045 176.300 -0.834 0.000 0.968 189 R CA -0.398 55.486 56.100 -0.360 0.000 0.849 189 R CB 1.283 31.461 30.300 -0.204 0.000 1.128 189 R HN 0.657 nan 8.270 nan 0.000 0.448 190 A N 0.000 122.502 122.820 -0.530 0.000 2.254 190 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 190 A CA 0.000 51.764 52.037 -0.455 0.000 0.836 190 A CB 0.000 19.049 19.000 0.081 0.000 0.831 190 A HN 0.000 nan 8.150 nan 0.000 0.486