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 1uvq_1_A DATA FIRST_RESID 2 DATA SEQUENCE DIVADHVASC GVNLYQFYGP SGQYTHEFDG DEQFYVDLER KETAWRWPEF DATA SEQUENCE SKFGGFDPQG ALRNMAVAKH NLNIMIKRYN STAATNEVPE VTVFSKSPVT DATA SEQUENCE LGQPNTLIcL VDNIFPPVVN ITWLSNGQSV TEGVSETSFL SKSDHSFFKI DATA SEQUENCE SYLTFLPSAD EIYDcKVEHW GLDQPLLKHW EP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.279 176.300 -0.035 0.000 2.045 2 D CA 0.000 53.974 54.000 -0.043 0.000 0.868 2 D CB 0.000 40.769 40.800 -0.052 0.000 0.688 3 I N 1.192 121.743 120.570 -0.032 0.000 2.496 3 I HA 0.124 4.294 4.170 -0.000 0.000 0.285 3 I C 0.728 176.824 176.117 -0.035 0.000 1.080 3 I CA -0.518 60.766 61.300 -0.027 0.000 1.404 3 I CB 1.374 39.363 38.000 -0.019 0.000 1.403 3 I HN 0.059 nan 8.210 nan 0.000 0.539 4 V N 7.262 127.156 119.914 -0.034 0.000 2.432 4 V HA 0.821 4.941 4.120 -0.000 0.000 0.275 4 V C 0.063 176.131 176.094 -0.044 0.000 1.043 4 V CA 0.053 62.327 62.300 -0.042 0.000 0.925 4 V CB 0.941 32.741 31.823 -0.038 0.000 0.985 4 V HN 0.898 nan 8.190 nan 0.000 0.466 5 A N 4.574 127.356 122.820 -0.064 0.000 2.612 5 A HA 0.582 4.901 4.320 -0.000 0.000 0.293 5 A C 0.105 177.607 177.584 -0.138 0.000 1.075 5 A CA -0.338 51.656 52.037 -0.071 0.000 0.680 5 A CB 1.313 20.285 19.000 -0.045 0.000 1.279 5 A HN 0.671 nan 8.150 nan 0.000 0.411 6 D N 0.441 120.734 120.400 -0.179 0.000 2.149 6 D HA 0.060 4.699 4.640 -0.000 0.000 0.201 6 D C 0.081 175.918 176.300 -0.770 0.000 0.972 6 D CA 1.757 55.508 54.000 -0.416 0.000 0.835 6 D CB 0.019 40.606 40.800 -0.355 0.000 0.966 6 D HN 0.560 nan 8.370 nan 0.000 0.476 7 H N -1.649 117.398 119.070 -0.040 0.000 2.961 7 H HA 0.514 5.070 4.556 -0.000 0.000 0.371 7 H C -1.050 174.202 175.328 -0.126 0.000 1.190 7 H CA -0.735 55.238 56.048 -0.124 0.000 1.138 7 H CB 2.195 31.931 29.762 -0.043 0.000 1.816 7 H HN -0.215 nan 8.280 nan 0.000 0.551 8 V N 0.818 120.657 119.914 -0.125 0.000 2.760 8 V HA 0.812 4.931 4.120 -0.000 0.000 0.309 8 V C -1.211 174.803 176.094 -0.134 0.000 1.077 8 V CA -0.324 61.923 62.300 -0.088 0.000 0.910 8 V CB 1.444 33.217 31.823 -0.084 0.000 1.008 8 V HN 1.035 nan 8.190 nan 0.000 0.424 9 A N 4.136 126.957 122.820 0.000 0.000 2.469 9 A HA 0.938 5.257 4.320 -0.000 0.000 0.299 9 A C -0.606 176.975 177.584 -0.005 0.000 1.098 9 A CA -0.599 51.471 52.037 0.055 0.000 0.737 9 A CB 2.293 21.449 19.000 0.261 0.000 1.312 9 A HN 0.946 nan 8.150 nan 0.000 0.414 10 S N 0.076 115.742 115.700 -0.057 0.000 2.640 10 S HA 0.443 4.913 4.470 -0.000 0.000 0.320 10 S C -0.907 173.499 174.600 -0.322 0.000 1.097 10 S CA -0.349 57.770 58.200 -0.135 0.000 1.092 10 S CB 0.643 63.772 63.200 -0.117 0.000 0.988 10 S HN 0.709 nan 8.310 nan 0.000 0.470 11 C N 3.632 122.707 119.300 -0.375 0.000 3.169 11 C HA 0.758 5.218 4.460 -0.000 0.000 0.232 11 C C 1.137 175.863 174.990 -0.439 0.000 1.316 11 C CA -0.800 57.737 59.018 -0.801 0.000 1.545 11 C CB -1.051 26.463 27.740 -0.375 0.000 1.785 11 C HN 0.978 nan 8.230 nan 0.000 0.454 12 G N 0.293 108.869 108.800 -0.372 0.000 3.243 12 G HA2 0.670 4.629 3.960 -0.000 0.000 0.248 12 G HA3 0.670 4.629 3.960 -0.000 0.000 0.248 12 G C -1.191 173.500 174.900 -0.347 0.000 1.267 12 G CA -0.301 44.439 45.100 -0.600 0.000 0.906 12 G HN 0.178 nan 8.290 nan 0.000 0.592 13 V N 1.835 121.528 119.914 -0.368 0.000 2.364 13 V HA 0.324 4.443 4.120 -0.000 0.000 0.272 13 V C -0.495 175.493 176.094 -0.177 0.000 1.036 13 V CA -0.707 61.490 62.300 -0.171 0.000 0.880 13 V CB 0.858 32.638 31.823 -0.072 0.000 0.991 13 V HN 0.523 nan 8.190 nan 0.000 0.460 14 N N 5.004 123.697 118.700 -0.013 0.000 2.476 14 N HA 0.491 5.231 4.740 -0.000 0.000 0.257 14 N C -1.137 174.469 175.510 0.160 0.000 0.970 14 N CA -0.529 52.590 53.050 0.115 0.000 0.938 14 N CB 2.644 41.250 38.487 0.197 0.000 1.144 14 N HN 0.451 nan 8.380 nan 0.000 0.500 15 L N 3.331 124.657 121.223 0.173 0.000 2.346 15 L HA 0.562 4.902 4.340 -0.000 0.000 0.276 15 L C -1.673 175.323 176.870 0.209 0.000 1.006 15 L CA -0.683 54.256 54.840 0.164 0.000 0.817 15 L CB 1.302 43.393 42.059 0.055 0.000 1.272 15 L HN 0.457 nan 8.230 nan 0.000 0.421 16 Y N 3.838 124.178 120.300 0.067 0.000 2.441 16 Y HA 0.546 5.096 4.550 -0.000 0.000 0.334 16 Y C -1.351 174.586 175.900 0.062 0.000 1.061 16 Y CA -0.459 57.679 58.100 0.063 0.000 1.032 16 Y CB 1.521 40.033 38.460 0.087 0.000 1.266 16 Y HN 0.767 nan 8.280 nan 0.000 0.441 17 Q N 4.825 124.310 119.800 -0.524 0.000 2.421 17 Q HA 0.325 4.665 4.340 -0.000 0.000 0.280 17 Q C -0.713 175.145 176.000 -0.236 0.000 1.085 17 Q CA -0.856 54.814 55.803 -0.221 0.000 0.807 17 Q CB 1.964 30.619 28.738 -0.138 0.000 1.405 17 Q HN 0.702 nan 8.270 nan 0.000 0.419 18 F N 1.415 121.306 119.950 -0.097 0.000 2.134 18 F HA -0.088 4.439 4.527 -0.000 0.000 0.299 18 F C 0.619 176.407 175.800 -0.019 0.000 1.097 18 F CA 0.868 58.852 58.000 -0.026 0.000 1.264 18 F CB 0.080 39.103 39.000 0.038 0.000 1.001 18 F HN 0.735 nan 8.300 nan 0.000 0.479 19 Y N 1.479 121.746 120.300 -0.055 0.000 2.677 19 Y HA 0.362 4.912 4.550 -0.000 0.000 0.335 19 Y C 0.790 176.578 175.900 -0.187 0.000 1.162 19 Y CA 0.574 58.612 58.100 -0.103 0.000 1.483 19 Y CB 0.089 38.608 38.460 0.098 0.000 1.209 19 Y HN 0.409 nan 8.280 nan 0.000 0.528 20 G N 4.947 113.329 108.800 -0.697 0.000 2.163 20 G HA2 -0.183 3.776 3.960 -0.000 0.000 0.207 20 G HA3 -0.183 3.776 3.960 -0.000 0.000 0.207 20 G C -2.008 172.650 174.900 -0.404 0.000 2.263 20 G CA -0.293 44.485 45.100 -0.536 0.000 1.616 20 G HN 0.726 nan 8.290 nan 0.000 0.521 21 P HA 0.641 nan 4.420 nan 0.000 0.278 21 P C -0.518 176.597 177.300 -0.310 0.000 1.266 21 P CA 0.762 63.645 63.100 -0.363 0.000 0.807 21 P CB 1.609 33.133 31.700 -0.294 0.000 1.094 22 S N -1.920 113.525 115.700 -0.424 0.000 2.565 22 S HA 0.770 5.240 4.470 -0.000 0.000 0.269 22 S C -0.505 173.908 174.600 -0.312 0.000 1.153 22 S CA -0.504 57.541 58.200 -0.259 0.000 0.835 22 S CB 1.405 64.517 63.200 -0.146 0.000 1.122 22 S HN 0.804 nan 8.310 nan 0.000 0.462 23 G N -0.373 108.396 108.800 -0.052 0.000 2.818 23 G HA2 0.728 4.687 3.960 -0.000 0.000 0.286 23 G HA3 0.728 4.687 3.960 -0.000 0.000 0.286 23 G C -1.848 173.112 174.900 0.100 0.000 1.364 23 G CA -0.776 44.371 45.100 0.079 0.000 0.938 23 G HN 0.863 nan 8.290 nan 0.000 0.490 24 Q N -1.121 118.766 119.800 0.144 0.000 2.353 24 Q HA 0.508 4.847 4.340 -0.000 0.000 0.275 24 Q C -2.455 173.672 176.000 0.211 0.000 1.029 24 Q CA -0.832 55.061 55.803 0.150 0.000 0.848 24 Q CB 2.862 31.646 28.738 0.075 0.000 1.390 24 Q HN 0.617 nan 8.270 nan 0.000 0.401 25 Y N 2.193 122.561 120.300 0.114 0.000 2.346 25 Y HA 0.604 5.154 4.550 -0.000 0.000 0.332 25 Y C -1.248 174.680 175.900 0.047 0.000 0.985 25 Y CA -0.032 58.126 58.100 0.096 0.000 1.112 25 Y CB 1.918 40.450 38.460 0.120 0.000 1.170 25 Y HN 0.707 nan 8.280 nan 0.000 0.447 26 T N 1.397 115.666 114.554 -0.475 0.000 2.843 26 T HA 0.497 4.847 4.350 -0.000 0.000 0.302 26 T C -1.655 172.737 174.700 -0.513 0.000 1.232 26 T CA -0.923 60.946 62.100 -0.386 0.000 1.009 26 T CB 1.823 70.585 68.868 -0.176 0.000 1.254 26 T HN 0.745 nan 8.240 nan 0.000 0.504 27 H N 0.189 118.753 119.070 -0.844 0.000 2.538 27 H HA 0.530 5.085 4.556 -0.000 0.000 0.353 27 H C -0.663 174.458 175.328 -0.345 0.000 1.109 27 H CA -0.800 54.863 56.048 -0.643 0.000 1.192 27 H CB 1.901 31.164 29.762 -0.831 0.000 1.555 27 H HN 0.630 nan 8.280 nan 0.000 0.518 28 E N 2.279 122.427 120.200 -0.086 0.000 2.256 28 E HA 0.279 4.629 4.350 -0.000 0.000 0.267 28 E C -1.499 175.160 176.600 0.098 0.000 0.892 28 E CA -0.844 55.552 56.400 -0.007 0.000 0.775 28 E CB 2.814 32.494 29.700 -0.033 0.000 1.207 28 E HN 0.261 nan 8.360 nan 0.000 0.420 29 F N 2.215 122.147 119.950 -0.029 0.000 2.579 29 F HA 0.237 4.763 4.527 -0.000 0.000 0.325 29 F C -0.690 175.112 175.800 0.003 0.000 1.162 29 F CA -0.810 57.184 58.000 -0.010 0.000 0.946 29 F CB 0.999 39.993 39.000 -0.010 0.000 1.211 29 F HN 0.412 nan 8.300 nan 0.000 0.447 30 D N 4.624 124.598 120.400 -0.709 0.000 2.708 30 D HA -0.170 4.470 4.640 -0.000 0.000 0.236 30 D C 1.224 177.425 176.300 -0.165 0.000 1.146 30 D CA 2.005 55.725 54.000 -0.467 0.000 0.662 30 D CB -1.042 39.436 40.800 -0.536 0.000 1.059 30 D HN 1.313 nan 8.370 nan 0.000 0.428 31 G N -0.959 107.791 108.800 -0.084 0.000 2.199 31 G HA2 -0.274 3.685 3.960 -0.000 0.000 0.254 31 G HA3 -0.274 3.685 3.960 -0.000 0.000 0.254 31 G C -0.098 174.849 174.900 0.079 0.000 0.982 31 G CA 0.373 45.494 45.100 0.036 0.000 0.632 31 G HN 0.471 nan 8.290 nan 0.000 0.529 32 D N 0.260 120.673 120.400 0.021 0.000 2.269 32 D HA 0.431 5.070 4.640 -0.000 0.000 0.244 32 D C -0.099 176.197 176.300 -0.006 0.000 0.992 32 D CA -0.498 53.498 54.000 -0.006 0.000 0.894 32 D CB 1.462 42.205 40.800 -0.095 0.000 1.248 32 D HN 0.332 nan 8.370 nan 0.000 0.468 33 E N 1.267 121.481 120.200 0.024 0.000 2.129 33 E HA -0.029 4.320 4.350 -0.000 0.000 0.283 33 E C 0.655 177.304 176.600 0.081 0.000 1.080 33 E CA -0.021 56.421 56.400 0.071 0.000 0.867 33 E CB 0.818 30.622 29.700 0.174 0.000 1.056 33 E HN 0.369 nan 8.360 nan 0.000 0.404 34 Q N 4.299 124.128 119.800 0.048 0.000 2.049 34 Q HA -0.048 4.291 4.340 -0.000 0.000 0.198 34 Q C -0.152 176.113 176.000 0.440 0.000 0.971 34 Q CA 1.204 57.122 55.803 0.191 0.000 0.833 34 Q CB 0.136 29.043 28.738 0.281 0.000 0.896 34 Q HN 0.551 nan 8.270 nan 0.000 0.434 35 F N -2.227 117.816 119.950 0.155 0.000 2.817 35 F HA 0.510 5.037 4.527 -0.000 0.000 0.317 35 F C -1.615 174.188 175.800 0.005 0.000 1.168 35 F CA -1.586 56.385 58.000 -0.049 0.000 0.911 35 F CB 0.599 39.336 39.000 -0.439 0.000 1.337 35 F HN 0.025 nan 8.300 nan 0.000 0.464 36 Y N -0.867 119.454 120.300 0.035 0.000 2.644 36 Y HA 0.858 5.408 4.550 -0.000 0.000 0.338 36 Y C -2.234 173.743 175.900 0.128 0.000 1.119 36 Y CA -1.832 56.278 58.100 0.017 0.000 1.060 36 Y CB 1.631 40.070 38.460 -0.035 0.000 1.294 36 Y HN 0.576 nan 8.280 nan 0.000 0.472 37 V N 2.256 122.263 119.914 0.156 0.000 2.409 37 V HA 0.197 4.317 4.120 -0.000 0.000 0.291 37 V C -0.828 175.306 176.094 0.067 0.000 1.020 37 V CA -0.679 61.627 62.300 0.010 0.000 0.848 37 V CB 1.339 33.250 31.823 0.145 0.000 0.990 37 V HN 0.830 nan 8.190 nan 0.000 0.430 38 D N 4.535 124.883 120.400 -0.088 0.000 2.352 38 D HA 0.182 4.822 4.640 -0.000 0.000 0.245 38 D C 0.988 177.325 176.300 0.062 0.000 1.224 38 D CA -0.085 53.964 54.000 0.082 0.000 0.879 38 D CB 1.393 42.215 40.800 0.036 0.000 1.057 38 D HN 0.481 nan 8.370 nan 0.000 0.491 39 L N 3.031 124.316 121.223 0.103 0.000 2.376 39 L HA -0.071 4.268 4.340 -0.000 0.000 0.219 39 L C 2.037 178.940 176.870 0.054 0.000 1.133 39 L CA 0.614 55.502 54.840 0.080 0.000 0.816 39 L CB -0.073 42.051 42.059 0.110 0.000 0.933 39 L HN 0.414 nan 8.230 nan 0.000 0.449 40 E N 0.801 121.032 120.200 0.051 0.000 2.060 40 E HA -0.132 4.218 4.350 -0.000 0.000 0.189 40 E C 1.986 178.598 176.600 0.021 0.000 0.974 40 E CA 0.829 57.249 56.400 0.034 0.000 0.808 40 E CB 0.058 29.778 29.700 0.034 0.000 0.768 40 E HN 0.563 nan 8.360 nan 0.000 0.453 41 R N 0.953 121.463 120.500 0.018 0.000 2.317 41 R HA 0.166 4.506 4.340 -0.000 0.000 0.208 41 R C 0.112 176.407 176.300 -0.009 0.000 0.914 41 R CA 0.038 56.140 56.100 0.004 0.000 1.060 41 R CB -0.251 30.051 30.300 0.003 0.000 1.015 41 R HN -0.131 nan 8.270 nan 0.000 0.498 42 K N 1.543 121.938 120.400 -0.008 0.000 3.150 42 K HA -0.143 4.176 4.320 -0.000 0.000 0.267 42 K C -1.036 175.538 176.600 -0.044 0.000 1.028 42 K CA 0.972 57.246 56.287 -0.020 0.000 0.753 42 K CB -1.002 31.488 32.500 -0.018 0.000 1.288 42 K HN 0.418 nan 8.250 nan 0.000 0.473 43 E N -0.023 120.136 120.200 -0.070 0.000 2.340 43 E HA 0.243 4.593 4.350 -0.000 0.000 0.273 43 E C -0.404 176.075 176.600 -0.202 0.000 0.891 43 E CA -0.748 55.588 56.400 -0.107 0.000 0.757 43 E CB 1.953 31.600 29.700 -0.088 0.000 1.231 43 E HN 0.024 nan 8.360 nan 0.000 0.439 44 T N 1.314 115.723 114.554 -0.241 0.000 2.851 44 T HA 0.549 4.899 4.350 -0.000 0.000 0.298 44 T C -0.258 174.021 174.700 -0.701 0.000 0.977 44 T CA -0.145 61.690 62.100 -0.442 0.000 1.126 44 T CB 0.698 69.298 68.868 -0.447 0.000 0.916 44 T HN 0.521 nan 8.240 nan 0.000 0.529 45 A N 3.090 125.325 122.820 -0.976 0.000 2.532 45 A HA 0.807 5.127 4.320 -0.000 0.000 0.290 45 A C -1.710 175.438 177.584 -0.725 0.000 1.143 45 A CA -0.911 50.654 52.037 -0.787 0.000 0.728 45 A CB 1.598 20.195 19.000 -0.672 0.000 1.317 45 A HN 0.819 nan 8.150 nan 0.000 0.414 46 W N 0.904 122.252 121.300 0.081 0.000 2.619 46 W HA 0.343 5.003 4.660 -0.000 0.000 0.327 46 W C 0.506 177.124 176.519 0.165 0.000 1.027 46 W CA -0.581 56.909 57.345 0.242 0.000 1.233 46 W CB 1.876 31.484 29.460 0.247 0.000 1.370 46 W HN 0.915 nan 8.180 nan 0.000 0.453 47 R N 1.278 121.906 120.500 0.214 0.000 2.189 47 R HA -0.060 4.280 4.340 -0.000 0.000 0.223 47 R C 0.103 175.973 176.300 -0.716 0.000 1.092 47 R CA 1.139 56.980 56.100 -0.432 0.000 0.989 47 R CB 0.366 30.036 30.300 -1.051 0.000 0.876 47 R HN 0.270 nan 8.270 nan 0.000 0.457 48 W N 0.327 121.832 121.300 0.342 0.000 2.516 48 W HA 0.278 4.938 4.660 -0.000 0.000 0.293 48 W C -2.365 174.400 176.519 0.410 0.000 1.006 48 W CA -2.574 54.970 57.345 0.331 0.000 1.483 48 W CB 1.137 30.806 29.460 0.349 0.000 1.316 48 W HN -0.112 nan 8.180 nan 0.000 0.411 49 P HA -0.286 nan 4.420 nan 0.000 0.218 49 P C 1.560 178.867 177.300 0.013 0.000 1.147 49 P CA 1.935 65.118 63.100 0.140 0.000 0.827 49 P CB 0.244 31.984 31.700 0.068 0.000 0.778 50 E N -0.858 119.427 120.200 0.140 0.000 2.160 50 E HA -0.209 4.140 4.350 -0.000 0.000 0.195 50 E C 1.043 177.496 176.600 -0.245 0.000 0.991 50 E CA 1.067 57.424 56.400 -0.071 0.000 0.810 50 E CB -0.528 29.141 29.700 -0.052 0.000 0.742 50 E HN 0.220 nan 8.360 nan 0.000 0.466 51 F N 0.899 120.913 119.950 0.107 0.000 2.811 51 F HA 0.018 4.544 4.527 -0.000 0.000 0.301 51 F C 2.493 178.254 175.800 -0.064 0.000 1.151 51 F CA 0.797 58.953 58.000 0.260 0.000 1.412 51 F CB 0.023 39.379 39.000 0.594 0.000 1.113 51 F HN 0.085 nan 8.300 nan 0.000 0.579 52 S N 0.840 116.195 115.700 -0.574 0.000 2.447 52 S HA -0.230 4.240 4.470 -0.000 0.000 0.233 52 S C 1.881 176.178 174.600 -0.504 0.000 1.006 52 S CA 1.025 58.555 58.200 -1.117 0.000 0.957 52 S CB -0.657 61.540 63.200 -1.672 0.000 0.773 52 S HN 0.632 nan 8.310 nan 0.000 0.507 53 K N 0.339 120.431 120.400 -0.513 0.000 2.439 53 K HA 0.063 4.383 4.320 -0.000 0.000 0.197 53 K C 0.975 177.332 176.600 -0.404 0.000 1.041 53 K CA 0.805 56.799 56.287 -0.489 0.000 0.970 53 K CB -0.596 31.540 32.500 -0.607 0.000 0.773 53 K HN 0.487 nan 8.250 nan 0.000 0.479 54 F N 1.579 121.527 119.950 -0.004 0.000 2.797 54 F HA 0.244 4.770 4.527 -0.000 0.000 0.302 54 F C 0.857 176.732 175.800 0.124 0.000 1.130 54 F CA 0.221 58.263 58.000 0.071 0.000 1.387 54 F CB 0.845 39.931 39.000 0.143 0.000 1.107 54 F HN 0.265 nan 8.300 nan 0.000 0.577 55 G N -0.162 108.779 108.800 0.235 0.000 2.435 55 G HA2 0.323 4.283 3.960 -0.000 0.000 0.603 55 G HA3 0.323 4.283 3.960 -0.000 0.000 0.603 55 G C -0.479 174.579 174.900 0.262 0.000 1.496 55 G CA -0.799 44.431 45.100 0.218 0.000 0.896 55 G HN 0.347 nan 8.290 nan 0.000 0.657 56 G N -0.944 107.968 108.800 0.185 0.000 2.531 56 G HA2 0.914 4.874 3.960 -0.000 0.000 0.281 56 G HA3 0.914 4.874 3.960 -0.000 0.000 0.281 56 G C -1.105 173.801 174.900 0.010 0.000 1.382 56 G CA -0.703 44.517 45.100 0.201 0.000 1.045 56 G HN 1.613 nan 8.290 nan 0.000 0.533 57 F N -0.550 119.220 119.950 -0.301 0.000 2.622 57 F HA 0.328 4.855 4.527 -0.000 0.000 0.318 57 F C -1.479 174.184 175.800 -0.228 0.000 1.135 57 F CA -1.137 56.651 58.000 -0.355 0.000 1.015 57 F CB 2.197 40.736 39.000 -0.770 0.000 1.275 57 F HN 0.411 nan 8.300 nan 0.000 0.457 58 D N 7.882 127.785 120.400 -0.829 0.000 2.344 58 D HA 0.250 4.889 4.640 -0.000 0.000 0.253 58 D C -1.573 174.329 176.300 -0.664 0.000 1.255 58 D CA -2.236 51.417 54.000 -0.577 0.000 0.894 58 D CB 1.557 42.079 40.800 -0.463 0.000 1.067 58 D HN 0.307 nan 8.370 nan 0.000 0.492 59 P HA -0.192 nan 4.420 nan 0.000 0.221 59 P C 1.066 178.281 177.300 -0.142 0.000 1.145 59 P CA 0.827 63.859 63.100 -0.113 0.000 0.795 59 P CB 0.467 32.126 31.700 -0.069 0.000 0.775 60 Q N -0.253 119.439 119.800 -0.181 0.000 2.234 60 Q HA -0.080 4.260 4.340 -0.000 0.000 0.206 60 Q C 2.445 178.362 176.000 -0.138 0.000 0.980 60 Q CA 1.775 57.498 55.803 -0.134 0.000 0.869 60 Q CB -1.305 27.359 28.738 -0.124 0.000 0.912 60 Q HN 0.350 nan 8.270 nan 0.000 0.436 61 G N 0.592 109.258 108.800 -0.223 0.000 2.408 61 G HA2 -0.146 3.813 3.960 -0.000 0.000 0.217 61 G HA3 -0.146 3.813 3.960 -0.000 0.000 0.217 61 G C 1.536 176.383 174.900 -0.087 0.000 1.150 61 G CA 1.001 46.016 45.100 -0.141 0.000 0.776 61 G HN 0.455 nan 8.290 nan 0.000 0.542 62 A N 0.507 123.221 122.820 -0.176 0.000 1.897 62 A HA 0.198 4.518 4.320 -0.000 0.000 0.215 62 A C 2.407 179.929 177.584 -0.104 0.000 1.181 62 A CA 0.980 52.771 52.037 -0.409 0.000 0.620 62 A CB -0.337 18.316 19.000 -0.579 0.000 0.821 62 A HN 0.333 nan 8.150 nan 0.000 0.443 63 L N -1.012 120.174 121.223 -0.061 0.000 2.083 63 L HA -0.184 4.156 4.340 -0.000 0.000 0.209 63 L C 2.867 179.732 176.870 -0.008 0.000 1.083 63 L CA 1.367 56.198 54.840 -0.015 0.000 0.752 63 L CB -0.495 41.550 42.059 -0.023 0.000 0.899 63 L HN 0.351 nan 8.230 nan 0.000 0.433 64 R N -0.179 120.309 120.500 -0.020 0.000 2.066 64 R HA -0.118 4.222 4.340 -0.000 0.000 0.232 64 R C 2.132 178.442 176.300 0.016 0.000 1.131 64 R CA 1.375 57.470 56.100 -0.008 0.000 0.955 64 R CB -0.360 29.933 30.300 -0.012 0.000 0.851 64 R HN 0.338 nan 8.270 nan 0.000 0.432 65 N N 0.208 118.935 118.700 0.046 0.000 2.166 65 N HA -0.115 4.625 4.740 -0.000 0.000 0.186 65 N C 1.636 177.201 175.510 0.091 0.000 1.019 65 N CA 1.201 54.311 53.050 0.101 0.000 0.856 65 N CB -0.046 38.561 38.487 0.199 0.000 0.993 65 N HN 0.124 nan 8.380 nan 0.000 0.426 66 M N 0.034 119.683 119.600 0.081 0.000 2.229 66 M HA 0.060 4.540 4.480 -0.000 0.000 0.264 66 M C 2.012 178.257 176.300 -0.092 0.000 1.063 66 M CA 0.663 55.997 55.300 0.057 0.000 1.114 66 M CB -1.029 31.645 32.600 0.124 0.000 1.387 66 M HN 0.105 nan 8.290 nan 0.000 0.420 67 A N -0.244 122.544 122.820 -0.054 0.000 1.930 67 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 67 A C 2.378 179.919 177.584 -0.072 0.000 1.175 67 A CA 1.413 53.402 52.037 -0.080 0.000 0.627 67 A CB -0.791 18.186 19.000 -0.039 0.000 0.815 67 A HN 0.289 nan 8.150 nan 0.000 0.443 68 V N -0.152 119.746 119.914 -0.026 0.000 2.358 68 V HA -0.195 3.924 4.120 -0.000 0.000 0.246 68 V C 3.030 179.143 176.094 0.033 0.000 1.047 68 V CA 1.722 64.034 62.300 0.021 0.000 1.035 68 V CB -1.212 30.634 31.823 0.038 0.000 0.658 68 V HN 0.590 nan 8.190 nan 0.000 0.452 69 A N 0.013 122.818 122.820 -0.025 0.000 1.940 69 A HA -0.286 4.034 4.320 -0.000 0.000 0.219 69 A C 2.347 179.809 177.584 -0.204 0.000 1.176 69 A CA 2.282 54.297 52.037 -0.038 0.000 0.631 69 A CB -0.494 18.524 19.000 0.031 0.000 0.814 69 A HN 0.540 nan 8.150 nan 0.000 0.446 70 K N -1.007 119.077 120.400 -0.527 0.000 2.026 70 K HA -0.245 4.075 4.320 -0.000 0.000 0.208 70 K C 2.144 178.663 176.600 -0.134 0.000 1.048 70 K CA 1.599 57.492 56.287 -0.656 0.000 0.929 70 K CB -0.429 31.673 32.500 -0.664 0.000 0.713 70 K HN 0.749 nan 8.250 nan 0.000 0.439 71 H N 0.491 119.484 119.070 -0.127 0.000 2.321 71 H HA -0.100 4.456 4.556 -0.000 0.000 0.300 71 H C 1.470 176.798 175.328 0.000 0.000 1.087 71 H CA 1.904 57.928 56.048 -0.038 0.000 1.319 71 H CB 0.109 29.852 29.762 -0.031 0.000 1.379 71 H HN 0.266 nan 8.280 nan 0.000 0.501 72 N N 0.999 119.666 118.700 -0.055 0.000 2.120 72 N HA -0.131 4.609 4.740 -0.000 0.000 0.188 72 N C 2.210 177.696 175.510 -0.041 0.000 1.024 72 N CA 0.942 53.952 53.050 -0.068 0.000 0.852 72 N CB -0.639 37.883 38.487 0.059 0.000 1.003 72 N HN 0.297 nan 8.380 nan 0.000 0.424 73 L N 1.503 122.744 121.223 0.030 0.000 2.012 73 L HA -0.137 4.203 4.340 -0.000 0.000 0.210 73 L C 1.400 178.303 176.870 0.055 0.000 1.073 73 L CA 1.756 56.655 54.840 0.099 0.000 0.748 73 L CB -1.005 41.203 42.059 0.247 0.000 0.891 73 L HN 0.201 nan 8.230 nan 0.000 0.431 74 N N -0.662 118.053 118.700 0.026 0.000 2.104 74 N HA -0.216 4.524 4.740 -0.000 0.000 0.190 74 N C 1.933 177.417 175.510 -0.044 0.000 1.024 74 N CA 1.664 54.717 53.050 0.005 0.000 0.853 74 N CB -0.214 38.275 38.487 0.004 0.000 1.008 74 N HN 0.400 nan 8.380 nan 0.000 0.424 75 I N 0.482 120.982 120.570 -0.118 0.000 2.252 75 I HA -0.198 3.972 4.170 -0.000 0.000 0.245 75 I C 1.860 177.968 176.117 -0.016 0.000 1.102 75 I CA 0.742 61.981 61.300 -0.103 0.000 1.385 75 I CB -0.054 37.829 38.000 -0.196 0.000 1.064 75 I HN 0.207 nan 8.210 nan 0.000 0.414 76 M N -0.003 119.613 119.600 0.026 0.000 2.254 76 M HA -0.100 4.380 4.480 -0.000 0.000 0.265 76 M C 2.349 178.748 176.300 0.166 0.000 1.066 76 M CA 1.585 56.964 55.300 0.131 0.000 1.123 76 M CB -0.940 31.750 32.600 0.150 0.000 1.388 76 M HN 0.199 nan 8.290 nan 0.000 0.425 77 I N -0.002 120.612 120.570 0.073 0.000 2.208 77 I HA -0.334 3.836 4.170 -0.000 0.000 0.245 77 I C 2.598 178.745 176.117 0.049 0.000 1.097 77 I CA 1.321 62.645 61.300 0.040 0.000 1.363 77 I CB -0.416 37.557 38.000 -0.044 0.000 1.051 77 I HN 0.332 nan 8.210 nan 0.000 0.413 78 K N 1.088 121.502 120.400 0.024 0.000 2.025 78 K HA -0.143 4.177 4.320 -0.000 0.000 0.207 78 K C 2.319 178.927 176.600 0.013 0.000 1.049 78 K CA 1.187 57.479 56.287 0.008 0.000 0.933 78 K CB -0.005 32.491 32.500 -0.008 0.000 0.714 78 K HN 0.168 nan 8.250 nan 0.000 0.438 79 R N -0.799 119.710 120.500 0.016 0.000 2.127 79 R HA -0.146 4.194 4.340 -0.000 0.000 0.238 79 R C 1.218 177.448 176.300 -0.117 0.000 1.134 79 R CA 1.374 57.440 56.100 -0.057 0.000 0.975 79 R CB -0.153 30.099 30.300 -0.081 0.000 0.865 79 R HN 0.297 nan 8.270 nan 0.000 0.447 80 Y N 1.034 121.323 120.300 -0.018 0.000 2.532 80 Y HA 0.123 4.673 4.550 -0.000 0.000 0.283 80 Y C 0.017 175.905 175.900 -0.020 0.000 1.181 80 Y CA -0.477 57.615 58.100 -0.015 0.000 1.256 80 Y CB -0.008 38.447 38.460 -0.009 0.000 1.112 80 Y HN 0.049 nan 8.280 nan 0.000 0.521 81 N N -0.031 118.714 118.700 0.074 0.000 2.714 81 N HA -0.243 4.497 4.740 -0.000 0.000 0.252 81 N C 0.126 175.656 175.510 0.033 0.000 1.014 81 N CA 1.307 54.379 53.050 0.036 0.000 0.735 81 N CB -1.653 36.847 38.487 0.022 0.000 0.924 81 N HN 0.301 nan 8.380 nan 0.000 0.540 82 S N -2.666 113.050 115.700 0.027 0.000 3.641 82 S HA -0.194 4.275 4.470 -0.000 0.000 0.346 82 S C 0.248 174.843 174.600 -0.008 0.000 1.074 82 S CA 1.265 59.454 58.200 -0.018 0.000 1.026 82 S CB -1.271 61.900 63.200 -0.049 0.000 0.908 82 S HN 0.538 nan 8.310 nan 0.000 0.479 83 T N 2.492 117.067 114.554 0.035 0.000 2.769 83 T HA 0.498 4.848 4.350 -0.000 0.000 0.293 83 T C 0.740 175.435 174.700 -0.009 0.000 0.931 83 T CA 0.469 62.584 62.100 0.025 0.000 1.139 83 T CB 0.861 69.767 68.868 0.064 0.000 0.881 83 T HN 0.650 nan 8.240 nan 0.000 0.532 84 A N 3.372 126.186 122.820 -0.010 0.000 2.313 84 A HA 0.719 5.039 4.320 -0.000 0.000 0.261 84 A C 0.805 178.414 177.584 0.042 0.000 1.090 84 A CA -0.688 51.347 52.037 -0.004 0.000 0.807 84 A CB 0.062 19.050 19.000 -0.020 0.000 1.055 84 A HN 1.005 nan 8.150 nan 0.000 0.492 85 A N 0.683 123.556 122.820 0.088 0.000 2.445 85 A HA 0.507 4.827 4.320 -0.000 0.000 0.242 85 A C 0.589 178.289 177.584 0.192 0.000 1.075 85 A CA 0.235 52.400 52.037 0.213 0.000 0.777 85 A CB -0.305 18.851 19.000 0.259 0.000 1.013 85 A HN 0.809 nan 8.150 nan 0.000 0.493 86 T N 3.130 117.836 114.554 0.253 0.000 2.806 86 T HA 0.223 4.572 4.350 -0.000 0.000 0.290 86 T C 0.053 174.927 174.700 0.290 0.000 0.966 86 T CA -0.409 61.810 62.100 0.198 0.000 1.060 86 T CB 0.143 69.091 68.868 0.133 0.000 0.927 86 T HN 0.605 nan 8.240 nan 0.000 0.485 87 N N 4.472 123.311 118.700 0.232 0.000 2.401 87 N HA 0.123 4.862 4.740 -0.000 0.000 0.255 87 N C 0.157 175.830 175.510 0.271 0.000 1.110 87 N CA -0.200 53.032 53.050 0.305 0.000 0.949 87 N CB 0.780 39.434 38.487 0.278 0.000 1.110 87 N HN 0.545 nan 8.380 nan 0.000 0.490 88 E N 0.675 121.051 120.200 0.292 0.000 2.314 88 E HA 0.265 4.615 4.350 -0.000 0.000 0.262 88 E C -0.011 176.631 176.600 0.069 0.000 1.093 88 E CA -0.704 55.791 56.400 0.158 0.000 0.908 88 E CB 1.482 31.270 29.700 0.146 0.000 1.091 88 E HN 0.114 nan 8.360 nan 0.000 0.425 89 V N 4.403 124.333 119.914 0.025 0.000 2.408 89 V HA 0.174 4.294 4.120 -0.000 0.000 0.267 89 V C -1.835 174.213 176.094 -0.076 0.000 1.047 89 V CA -1.339 60.951 62.300 -0.016 0.000 0.937 89 V CB 0.805 32.633 31.823 0.009 0.000 0.999 89 V HN 0.484 nan 8.190 nan 0.000 0.472 90 P HA 0.317 nan 4.420 nan 0.000 0.276 90 P C -0.720 176.541 177.300 -0.064 0.000 1.244 90 P CA -0.518 62.495 63.100 -0.146 0.000 0.801 90 P CB 1.249 32.797 31.700 -0.252 0.000 1.006 91 E N 0.343 120.522 120.200 -0.035 0.000 2.176 91 E HA 0.447 4.797 4.350 -0.000 0.000 0.267 91 E C -0.870 175.726 176.600 -0.006 0.000 0.893 91 E CA -1.007 55.384 56.400 -0.015 0.000 0.761 91 E CB 1.867 31.562 29.700 -0.008 0.000 1.133 91 E HN 0.140 nan 8.360 nan 0.000 0.409 92 V N 2.254 122.165 119.914 -0.005 0.000 2.555 92 V HA 0.553 4.673 4.120 -0.000 0.000 0.302 92 V C -0.072 176.043 176.094 0.035 0.000 1.038 92 V CA -0.689 61.609 62.300 -0.004 0.000 0.887 92 V CB 1.726 33.526 31.823 -0.039 0.000 0.991 92 V HN 0.873 nan 8.190 nan 0.000 0.434 93 T N 1.102 115.700 114.554 0.072 0.000 2.916 93 T HA 0.805 5.154 4.350 -0.000 0.000 0.298 93 T C -1.090 173.725 174.700 0.192 0.000 1.031 93 T CA -0.693 61.506 62.100 0.165 0.000 0.993 93 T CB 1.764 70.770 68.868 0.230 0.000 1.045 93 T HN 0.343 nan 8.240 nan 0.000 0.454 94 V N 4.034 124.091 119.914 0.239 0.000 2.540 94 V HA 0.895 5.014 4.120 -0.000 0.000 0.302 94 V C -0.823 175.501 176.094 0.384 0.000 1.035 94 V CA -0.871 61.523 62.300 0.157 0.000 0.873 94 V CB 0.958 32.874 31.823 0.154 0.000 0.992 94 V HN 1.042 nan 8.190 nan 0.000 0.428 95 F N 1.218 121.273 119.950 0.176 0.000 2.713 95 F HA 0.797 5.324 4.527 -0.000 0.000 0.311 95 F C -0.158 175.685 175.800 0.071 0.000 1.141 95 F CA -0.993 57.141 58.000 0.223 0.000 0.939 95 F CB 1.229 40.338 39.000 0.182 0.000 1.325 95 F HN 0.440 nan 8.300 nan 0.000 0.453 96 S N 0.337 116.231 115.700 0.322 0.000 2.632 96 S HA 0.311 4.781 4.470 -0.000 0.000 0.271 96 S C 0.692 175.446 174.600 0.257 0.000 1.260 96 S CA -0.351 57.926 58.200 0.128 0.000 1.010 96 S CB 1.850 65.195 63.200 0.242 0.000 0.965 96 S HN 1.030 nan 8.310 nan 0.000 0.534 97 K N 0.909 121.396 120.400 0.146 0.000 2.057 97 K HA -0.039 4.281 4.320 -0.000 0.000 0.206 97 K C 0.587 177.280 176.600 0.155 0.000 1.050 97 K CA 1.308 57.697 56.287 0.170 0.000 0.935 97 K CB -0.161 32.394 32.500 0.092 0.000 0.715 97 K HN 0.843 nan 8.250 nan 0.000 0.439 98 S N -0.585 115.191 115.700 0.127 0.000 2.651 98 S HA 0.479 4.948 4.470 -0.000 0.000 0.279 98 S C -2.983 171.696 174.600 0.133 0.000 1.148 98 S CA -1.725 56.541 58.200 0.109 0.000 0.837 98 S CB 1.748 64.985 63.200 0.060 0.000 1.138 98 S HN -0.126 nan 8.310 nan 0.000 0.478 99 P HA 0.167 nan 4.420 nan 0.000 0.264 99 P C -0.884 176.494 177.300 0.130 0.000 1.183 99 P CA -0.144 63.033 63.100 0.128 0.000 0.763 99 P CB 0.241 31.994 31.700 0.088 0.000 0.807 100 V N 4.474 124.503 119.914 0.191 0.000 2.461 100 V HA 0.256 4.376 4.120 -0.000 0.000 0.275 100 V C 0.546 176.717 176.094 0.129 0.000 1.047 100 V CA 0.390 62.809 62.300 0.198 0.000 0.955 100 V CB 0.939 33.002 31.823 0.400 0.000 0.988 100 V HN 0.521 nan 8.190 nan 0.000 0.471 101 T N 5.846 120.442 114.554 0.069 0.000 2.841 101 T HA 0.486 4.835 4.350 -0.000 0.000 0.285 101 T C -0.210 174.510 174.700 0.033 0.000 0.991 101 T CA -0.536 61.592 62.100 0.048 0.000 0.966 101 T CB 1.175 70.056 68.868 0.021 0.000 0.962 101 T HN 0.409 nan 8.240 nan 0.000 0.438 102 L N 2.889 124.143 121.223 0.051 0.000 2.601 102 L HA 0.217 4.557 4.340 -0.000 0.000 0.277 102 L C 1.632 178.511 176.870 0.015 0.000 1.219 102 L CA 0.920 55.789 54.840 0.048 0.000 0.915 102 L CB -0.230 41.861 42.059 0.053 0.000 1.160 102 L HN 1.134 nan 8.230 nan 0.000 0.494 103 G N 2.345 111.145 108.800 0.001 0.000 2.225 103 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.254 103 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.254 103 G C 0.271 175.140 174.900 -0.053 0.000 0.988 103 G CA 0.276 45.365 45.100 -0.019 0.000 0.625 103 G HN 0.632 nan 8.290 nan 0.000 0.527 104 Q N 1.299 121.055 119.800 -0.073 0.000 2.368 104 Q HA 0.511 4.850 4.340 -0.000 0.000 0.256 104 Q C -2.464 173.426 176.000 -0.183 0.000 0.980 104 Q CA -2.201 53.545 55.803 -0.096 0.000 0.887 104 Q CB 1.376 30.075 28.738 -0.065 0.000 1.221 104 Q HN 0.180 nan 8.270 nan 0.000 0.458 105 P HA -0.092 nan 4.420 nan 0.000 0.264 105 P C -0.890 176.211 177.300 -0.331 0.000 1.173 105 P CA 0.508 63.443 63.100 -0.276 0.000 0.761 105 P CB 0.536 32.134 31.700 -0.171 0.000 0.794 106 N N 0.623 119.001 118.700 -0.537 0.000 3.316 106 N HA 0.483 5.222 4.740 -0.000 0.000 0.300 106 N C -1.491 173.835 175.510 -0.307 0.000 1.567 106 N CA -0.355 52.438 53.050 -0.430 0.000 0.821 106 N CB 1.886 40.064 38.487 -0.515 0.000 1.748 106 N HN 0.138 nan 8.380 nan 0.000 0.603 107 T N 0.906 115.421 114.554 -0.065 0.000 2.971 107 T HA 0.485 4.835 4.350 -0.000 0.000 0.304 107 T C -0.552 174.112 174.700 -0.059 0.000 1.038 107 T CA -0.497 61.600 62.100 -0.005 0.000 1.007 107 T CB 1.219 70.069 68.868 -0.030 0.000 1.055 107 T HN 0.215 nan 8.240 nan 0.000 0.451 108 L N 3.449 124.464 121.223 -0.347 0.000 2.325 108 L HA 0.629 4.969 4.340 -0.000 0.000 0.279 108 L C -0.491 176.163 176.870 -0.359 0.000 1.054 108 L CA -0.930 53.538 54.840 -0.620 0.000 0.804 108 L CB 1.144 42.492 42.059 -1.185 0.000 1.200 108 L HN 0.519 nan 8.230 nan 0.000 0.436 109 I N 2.289 122.655 120.570 -0.341 0.000 2.406 109 I HA 0.249 4.418 4.170 -0.000 0.000 0.290 109 I C -0.614 175.256 176.117 -0.411 0.000 0.999 109 I CA -0.401 60.669 61.300 -0.384 0.000 1.124 109 I CB 2.129 39.711 38.000 -0.698 0.000 1.289 109 I HN 0.524 nan 8.210 nan 0.000 0.441 110 c N 8.157 126.647 118.600 -0.184 0.000 2.291 110 c HA 0.588 5.158 4.570 -0.000 0.000 0.322 110 c C -0.428 173.536 174.090 -0.211 0.000 1.205 110 c CA -0.585 55.591 56.329 -0.254 0.000 1.495 110 c CB 0.102 42.311 42.510 -0.501 0.000 2.127 110 c HN 0.662 nan 8.230 nan 0.000 0.452 111 L N 7.733 128.902 121.223 -0.091 0.000 2.264 111 L HA 0.683 5.023 4.340 -0.000 0.000 0.289 111 L C -0.602 176.283 176.870 0.024 0.000 1.044 111 L CA 0.286 55.145 54.840 0.033 0.000 0.807 111 L CB 1.362 43.538 42.059 0.195 0.000 1.192 111 L HN 0.501 nan 8.230 nan 0.000 0.425 112 V N 5.258 125.191 119.914 0.031 0.000 2.313 112 V HA 0.416 4.536 4.120 -0.000 0.000 0.278 112 V C -0.240 175.922 176.094 0.113 0.000 1.017 112 V CA -0.598 61.717 62.300 0.025 0.000 0.823 112 V CB 0.896 32.705 31.823 -0.023 0.000 1.010 112 V HN 0.731 nan 8.190 nan 0.000 0.443 113 D N 3.354 123.805 120.400 0.086 0.000 2.385 113 D HA 0.292 4.931 4.640 -0.000 0.000 0.254 113 D C 0.602 176.952 176.300 0.082 0.000 1.053 113 D CA -0.396 53.672 54.000 0.114 0.000 0.992 113 D CB 1.145 41.961 40.800 0.027 0.000 1.145 113 D HN 0.546 nan 8.370 nan 0.000 0.523 114 N N 0.368 119.131 118.700 0.106 0.000 2.738 114 N HA -0.191 4.548 4.740 -0.000 0.000 0.249 114 N C -1.112 174.446 175.510 0.081 0.000 1.047 114 N CA 0.356 53.452 53.050 0.077 0.000 0.707 114 N CB -1.377 37.121 38.487 0.019 0.000 0.937 114 N HN 0.358 nan 8.380 nan 0.000 0.545 115 I N 0.573 121.250 120.570 0.179 0.000 2.342 115 I HA 0.456 4.626 4.170 -0.000 0.000 0.291 115 I C -0.122 176.219 176.117 0.373 0.000 1.010 115 I CA -0.434 60.965 61.300 0.165 0.000 1.308 115 I CB 0.557 38.715 38.000 0.263 0.000 1.400 115 I HN 0.155 nan 8.210 nan 0.000 0.488 116 F N 8.882 128.926 119.950 0.156 0.000 2.656 116 F HA 0.315 4.842 4.527 -0.000 0.000 0.326 116 F C -2.610 173.363 175.800 0.289 0.000 1.109 116 F CA -1.195 56.937 58.000 0.219 0.000 1.086 116 F CB 1.838 40.937 39.000 0.164 0.000 1.324 116 F HN 0.220 nan 8.300 nan 0.000 0.511 117 P HA 0.203 nan 4.420 nan 0.000 0.273 117 P C -2.710 174.217 177.300 -0.622 0.000 1.250 117 P CA -1.292 61.187 63.100 -1.035 0.000 0.793 117 P CB 0.317 31.635 31.700 -0.637 0.000 1.011 118 P HA 0.106 nan 4.420 nan 0.000 0.230 118 P C -0.763 175.845 177.300 -1.154 0.000 1.791 118 P CA 0.199 62.533 63.100 -1.278 0.000 1.020 118 P CB -0.289 30.296 31.700 -1.858 0.000 1.977 119 V N 2.585 122.103 119.914 -0.660 0.000 2.567 119 V HA 0.473 4.593 4.120 -0.000 0.000 0.298 119 V C -0.236 175.604 176.094 -0.424 0.000 1.047 119 V CA -0.762 61.210 62.300 -0.546 0.000 0.880 119 V CB 2.662 33.889 31.823 -0.993 0.000 1.009 119 V HN 0.163 nan 8.190 nan 0.000 0.429 120 V N 4.652 124.493 119.914 -0.121 0.000 3.167 120 V HA 0.621 4.741 4.120 -0.000 0.000 0.293 120 V C -1.759 174.276 176.094 -0.098 0.000 1.379 120 V CA -0.518 61.723 62.300 -0.098 0.000 1.019 120 V CB 2.967 34.852 31.823 0.104 0.000 1.115 120 V HN 0.873 nan 8.190 nan 0.000 0.442 121 N N 4.887 123.514 118.700 -0.121 0.000 2.443 121 N HA 0.625 5.364 4.740 -0.000 0.000 0.269 121 N C -1.134 174.302 175.510 -0.122 0.000 0.985 121 N CA -0.132 52.854 53.050 -0.107 0.000 0.921 121 N CB 1.973 40.406 38.487 -0.090 0.000 1.195 121 N HN 0.606 nan 8.380 nan 0.000 0.492 122 I N 1.587 122.069 120.570 -0.147 0.000 2.389 122 I HA 0.332 4.501 4.170 -0.000 0.000 0.288 122 I C 0.306 176.294 176.117 -0.215 0.000 0.999 122 I CA -0.532 60.638 61.300 -0.216 0.000 1.129 122 I CB 1.670 39.518 38.000 -0.254 0.000 1.288 122 I HN 0.405 nan 8.210 nan 0.000 0.444 123 T N 0.336 114.734 114.554 -0.259 0.000 2.887 123 T HA 0.620 4.970 4.350 -0.000 0.000 0.292 123 T C -1.278 173.242 174.700 -0.300 0.000 1.087 123 T CA -0.834 61.167 62.100 -0.165 0.000 1.009 123 T CB 1.636 70.472 68.868 -0.052 0.000 1.203 123 T HN 0.379 nan 8.240 nan 0.000 0.518 124 W N 0.245 121.527 121.300 -0.031 0.000 2.666 124 W HA 0.737 5.396 4.660 -0.000 0.000 0.334 124 W C -0.955 175.577 176.519 0.022 0.000 1.051 124 W CA -1.014 56.320 57.345 -0.017 0.000 1.224 124 W CB 1.707 31.142 29.460 -0.041 0.000 1.405 124 W HN 0.518 nan 8.180 nan 0.000 0.513 125 L N 2.916 124.319 121.223 0.301 0.000 2.356 125 L HA 0.452 4.791 4.340 -0.000 0.000 0.277 125 L C -0.030 176.968 176.870 0.214 0.000 0.996 125 L CA -0.827 54.131 54.840 0.197 0.000 0.822 125 L CB 1.934 44.060 42.059 0.112 0.000 1.256 125 L HN 0.308 nan 8.230 nan 0.000 0.413 126 S N 2.864 118.642 115.700 0.131 0.000 2.448 126 S HA 0.246 4.716 4.470 -0.000 0.000 0.320 126 S C 0.382 174.943 174.600 -0.065 0.000 1.071 126 S CA -0.356 57.821 58.200 -0.039 0.000 1.113 126 S CB 0.098 63.306 63.200 0.013 0.000 0.972 126 S HN 0.727 nan 8.310 nan 0.000 0.465 127 N N 3.662 122.296 118.700 -0.111 0.000 2.714 127 N HA -0.205 4.535 4.740 -0.000 0.000 0.252 127 N C 0.878 176.391 175.510 0.005 0.000 1.014 127 N CA 1.860 54.884 53.050 -0.043 0.000 0.735 127 N CB -1.324 37.130 38.487 -0.055 0.000 0.924 127 N HN 1.373 nan 8.380 nan 0.000 0.540 128 G N -1.854 106.965 108.800 0.031 0.000 2.234 128 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.260 128 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.260 128 G C -0.285 174.639 174.900 0.039 0.000 0.987 128 G CA 0.701 45.825 45.100 0.040 0.000 0.625 128 G HN 0.586 nan 8.290 nan 0.000 0.532 129 Q N 0.670 120.494 119.800 0.040 0.000 2.256 129 Q HA 0.584 4.923 4.340 -0.000 0.000 0.257 129 Q C 0.339 176.378 176.000 0.066 0.000 0.936 129 Q CA -0.070 55.760 55.803 0.044 0.000 0.903 129 Q CB 1.678 30.437 28.738 0.034 0.000 1.263 129 Q HN 0.356 nan 8.270 nan 0.000 0.440 130 S N 1.300 117.037 115.700 0.062 0.000 2.552 130 S HA 0.201 4.671 4.470 -0.000 0.000 0.289 130 S C -0.288 174.366 174.600 0.090 0.000 1.304 130 S CA -0.315 57.932 58.200 0.077 0.000 1.063 130 S CB 0.168 63.402 63.200 0.056 0.000 0.848 130 S HN 0.359 nan 8.310 nan 0.000 0.499 131 V N 5.014 125.003 119.914 0.125 0.000 2.531 131 V HA 0.420 4.540 4.120 -0.000 0.000 0.301 131 V C 0.963 177.122 176.094 0.109 0.000 1.034 131 V CA -0.136 62.233 62.300 0.115 0.000 0.865 131 V CB 1.738 33.645 31.823 0.141 0.000 0.995 131 V HN 1.102 nan 8.190 nan 0.000 0.424 132 T N -0.333 114.263 114.554 0.069 0.000 2.978 132 T HA 0.228 4.578 4.350 -0.000 0.000 0.248 132 T C 0.487 175.204 174.700 0.029 0.000 1.018 132 T CA -0.204 61.930 62.100 0.057 0.000 1.026 132 T CB 0.252 69.146 68.868 0.044 0.000 1.032 132 T HN 0.467 nan 8.240 nan 0.000 0.485 133 E N 1.801 122.012 120.200 0.020 0.000 2.376 133 E HA 0.389 4.739 4.350 -0.000 0.000 0.266 133 E C 1.256 177.841 176.600 -0.025 0.000 1.009 133 E CA 0.931 57.332 56.400 0.003 0.000 0.902 133 E CB 0.586 30.292 29.700 0.009 0.000 0.972 133 E HN 0.652 nan 8.360 nan 0.000 0.439 134 G N 1.904 110.684 108.800 -0.034 0.000 2.148 134 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.254 134 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.254 134 G C 0.186 175.031 174.900 -0.092 0.000 0.981 134 G CA 0.310 45.371 45.100 -0.065 0.000 0.670 134 G HN 0.356 nan 8.290 nan 0.000 0.528 135 V N 1.121 121.005 119.914 -0.050 0.000 2.472 135 V HA 0.831 4.951 4.120 -0.000 0.000 0.290 135 V C 0.552 176.669 176.094 0.038 0.000 1.037 135 V CA 0.260 62.552 62.300 -0.014 0.000 0.908 135 V CB 1.628 33.496 31.823 0.075 0.000 0.985 135 V HN 1.198 nan 8.190 nan 0.000 0.454 136 S N 3.119 118.876 115.700 0.096 0.000 2.625 136 S HA 0.885 5.355 4.470 -0.000 0.000 0.271 136 S C -1.142 173.550 174.600 0.153 0.000 1.161 136 S CA -0.861 57.394 58.200 0.091 0.000 0.820 136 S CB 2.651 65.888 63.200 0.062 0.000 1.137 136 S HN 0.935 nan 8.310 nan 0.000 0.470 137 E N -0.499 119.738 120.200 0.061 0.000 2.430 137 E HA 0.606 4.956 4.350 -0.000 0.000 0.279 137 E C -0.663 175.904 176.600 -0.055 0.000 1.003 137 E CA -1.087 55.310 56.400 -0.005 0.000 0.801 137 E CB 1.174 30.799 29.700 -0.125 0.000 1.313 137 E HN 0.779 nan 8.360 nan 0.000 0.459 138 T N -1.013 113.507 114.554 -0.057 0.000 2.814 138 T HA 0.457 4.807 4.350 -0.000 0.000 0.284 138 T C 0.771 175.302 174.700 -0.282 0.000 0.998 138 T CA -0.123 61.936 62.100 -0.069 0.000 0.935 138 T CB 0.910 69.814 68.868 0.060 0.000 1.167 138 T HN 0.660 nan 8.240 nan 0.000 0.545 139 S N -0.694 114.835 115.700 -0.284 0.000 2.671 139 S HA 0.524 4.994 4.470 -0.000 0.000 0.272 139 S C -0.472 173.903 174.600 -0.375 0.000 1.174 139 S CA -0.973 57.022 58.200 -0.342 0.000 1.004 139 S CB -0.259 62.800 63.200 -0.236 0.000 1.077 139 S HN 0.514 nan 8.310 nan 0.000 0.553 140 F N 0.961 120.770 119.950 -0.234 0.000 2.438 140 F HA 0.383 4.909 4.527 -0.000 0.000 0.360 140 F C 0.096 175.811 175.800 -0.142 0.000 1.118 140 F CA -0.455 57.397 58.000 -0.247 0.000 1.164 140 F CB -0.041 38.660 39.000 -0.499 0.000 1.131 140 F HN 0.296 nan 8.300 nan 0.000 0.527 141 L N 3.670 124.780 121.223 -0.188 0.000 2.326 141 L HA 0.336 4.676 4.340 -0.000 0.000 0.278 141 L C 0.580 177.399 176.870 -0.085 0.000 1.092 141 L CA -0.630 53.988 54.840 -0.371 0.000 0.810 141 L CB 1.116 42.471 42.059 -1.174 0.000 1.153 141 L HN 0.638 nan 8.230 nan 0.000 0.439 142 S N 2.711 118.441 115.700 0.050 0.000 2.593 142 S HA 0.455 4.925 4.470 -0.000 0.000 0.269 142 S C -0.402 174.225 174.600 0.046 0.000 1.334 142 S CA -0.663 57.535 58.200 -0.002 0.000 1.015 142 S CB 1.104 64.301 63.200 -0.005 0.000 0.912 142 S HN 0.588 nan 8.310 nan 0.000 0.541 143 K N 0.429 120.784 120.400 -0.075 0.000 2.435 143 K HA 0.397 4.717 4.320 -0.000 0.000 0.251 143 K C 0.903 177.405 176.600 -0.164 0.000 0.954 143 K CA -0.414 55.852 56.287 -0.034 0.000 0.820 143 K CB 1.846 34.344 32.500 -0.003 0.000 1.292 143 K HN 0.715 nan 8.250 nan 0.000 0.436 144 S N -0.202 115.395 115.700 -0.171 0.000 2.442 144 S HA -0.165 4.304 4.470 -0.000 0.000 0.236 144 S C 1.028 175.293 174.600 -0.558 0.000 1.007 144 S CA 1.616 59.648 58.200 -0.279 0.000 0.965 144 S CB -0.410 62.681 63.200 -0.182 0.000 0.773 144 S HN 0.771 nan 8.310 nan 0.000 0.504 145 D N 0.026 120.163 120.400 -0.438 0.000 2.325 145 D HA -0.016 4.624 4.640 -0.000 0.000 0.225 145 D C 0.213 176.216 176.300 -0.494 0.000 1.096 145 D CA -0.050 53.670 54.000 -0.466 0.000 0.844 145 D CB -0.908 39.745 40.800 -0.245 0.000 0.925 145 D HN 0.468 nan 8.370 nan 0.000 0.513 146 H N -1.249 117.676 119.070 -0.242 0.000 3.080 146 H HA -0.168 4.388 4.556 -0.000 0.000 0.254 146 H C 0.346 175.389 175.328 -0.475 0.000 1.179 146 H CA 0.714 56.550 56.048 -0.353 0.000 1.144 146 H CB -2.439 27.155 29.762 -0.280 0.000 1.261 146 H HN 0.511 nan 8.280 nan 0.000 0.333 147 S N -0.679 114.846 115.700 -0.291 0.000 2.690 147 S HA 0.801 5.271 4.470 -0.000 0.000 0.285 147 S C 0.063 174.484 174.600 -0.298 0.000 1.135 147 S CA -0.648 57.505 58.200 -0.079 0.000 1.020 147 S CB 2.080 65.308 63.200 0.046 0.000 1.159 147 S HN 0.100 nan 8.310 nan 0.000 0.534 148 F N -0.535 119.560 119.950 0.242 0.000 2.675 148 F HA 0.736 5.262 4.527 -0.000 0.000 0.324 148 F C -0.615 175.364 175.800 0.299 0.000 1.106 148 F CA -1.234 56.903 58.000 0.227 0.000 0.970 148 F CB 1.710 40.837 39.000 0.211 0.000 1.385 148 F HN 0.758 nan 8.300 nan 0.000 0.489 149 F N 0.057 120.214 119.950 0.344 0.000 2.599 149 F HA 0.827 5.354 4.527 -0.000 0.000 0.311 149 F C -1.346 174.538 175.800 0.141 0.000 1.076 149 F CA -1.084 57.028 58.000 0.186 0.000 0.937 149 F CB 2.038 41.098 39.000 0.101 0.000 1.282 149 F HN 0.420 nan 8.300 nan 0.000 0.460 150 K N 3.378 123.871 120.400 0.155 0.000 2.498 150 K HA 0.717 5.037 4.320 -0.000 0.000 0.254 150 K C -2.058 174.518 176.600 -0.040 0.000 0.933 150 K CA -0.669 55.554 56.287 -0.105 0.000 0.806 150 K CB 2.361 34.663 32.500 -0.331 0.000 1.301 150 K HN 0.884 nan 8.250 nan 0.000 0.432 151 I N 1.787 122.293 120.570 -0.108 0.000 2.509 151 I HA 0.267 4.437 4.170 -0.000 0.000 0.293 151 I C -0.417 175.452 176.117 -0.413 0.000 1.020 151 I CA -0.773 60.399 61.300 -0.215 0.000 1.088 151 I CB 2.115 40.017 38.000 -0.163 0.000 1.267 151 I HN 0.476 nan 8.210 nan 0.000 0.430 152 S N 4.761 120.218 115.700 -0.404 0.000 2.537 152 S HA 0.690 5.159 4.470 -0.000 0.000 0.301 152 S C -1.286 173.174 174.600 -0.234 0.000 1.092 152 S CA -0.311 57.750 58.200 -0.231 0.000 1.048 152 S CB 0.754 63.934 63.200 -0.032 0.000 1.053 152 S HN 0.336 nan 8.310 nan 0.000 0.501 153 Y N 2.303 122.728 120.300 0.209 0.000 2.485 153 Y HA 0.712 5.262 4.550 -0.000 0.000 0.345 153 Y C -0.454 175.255 175.900 -0.319 0.000 0.998 153 Y CA -1.067 57.029 58.100 -0.006 0.000 1.059 153 Y CB 1.673 40.122 38.460 -0.019 0.000 1.234 153 Y HN 0.525 nan 8.280 nan 0.000 0.461 154 L N 3.327 124.205 121.223 -0.575 0.000 2.406 154 L HA 0.545 4.885 4.340 -0.000 0.000 0.270 154 L C -0.326 176.265 176.870 -0.465 0.000 0.982 154 L CA -0.487 53.815 54.840 -0.895 0.000 0.843 154 L CB 1.202 42.076 42.059 -1.975 0.000 1.225 154 L HN 0.729 nan 8.230 nan 0.000 0.412 155 T N 1.944 116.355 114.554 -0.238 0.000 2.897 155 T HA 0.713 5.063 4.350 -0.000 0.000 0.294 155 T C -0.280 174.407 174.700 -0.022 0.000 1.004 155 T CA -0.299 61.737 62.100 -0.105 0.000 1.106 155 T CB 0.774 69.583 68.868 -0.098 0.000 0.949 155 T HN 0.562 nan 8.240 nan 0.000 0.520 156 F N 0.785 120.563 119.950 -0.286 0.000 2.713 156 F HA 0.697 5.224 4.527 -0.000 0.000 0.311 156 F C -2.174 173.553 175.800 -0.120 0.000 1.141 156 F CA -2.259 55.608 58.000 -0.223 0.000 0.939 156 F CB 1.031 39.806 39.000 -0.375 0.000 1.325 156 F HN 0.582 nan 8.300 nan 0.000 0.453 157 L N 3.892 125.043 121.223 -0.119 0.000 2.264 157 L HA 0.659 4.999 4.340 -0.000 0.000 0.287 157 L C -2.625 174.226 176.870 -0.032 0.000 1.039 157 L CA -2.227 52.509 54.840 -0.172 0.000 0.829 157 L CB 0.744 42.782 42.059 -0.035 0.000 1.211 157 L HN 0.379 nan 8.230 nan 0.000 0.427 158 P HA 0.127 nan 4.420 nan 0.000 0.261 158 P C -1.096 176.311 177.300 0.178 0.000 1.183 158 P CA 0.474 63.666 63.100 0.154 0.000 0.761 158 P CB 0.578 32.310 31.700 0.053 0.000 0.785 159 S N 1.367 117.224 115.700 0.261 0.000 2.588 159 S HA 0.709 5.179 4.470 -0.000 0.000 0.275 159 S C -0.569 174.124 174.600 0.156 0.000 1.130 159 S CA -0.738 57.563 58.200 0.168 0.000 0.855 159 S CB 1.835 65.124 63.200 0.148 0.000 1.116 159 S HN 0.487 nan 8.310 nan 0.000 0.472 160 A N 1.052 123.934 122.820 0.103 0.000 2.445 160 A HA 0.470 4.790 4.320 -0.000 0.000 0.242 160 A C 0.386 178.012 177.584 0.071 0.000 1.075 160 A CA 0.129 52.215 52.037 0.081 0.000 0.777 160 A CB -0.423 18.611 19.000 0.056 0.000 1.013 160 A HN 0.934 nan 8.150 nan 0.000 0.493 161 D N -1.004 119.430 120.400 0.057 0.000 3.079 161 D HA -0.162 4.478 4.640 -0.000 0.000 0.214 161 D C 0.313 176.625 176.300 0.020 0.000 1.145 161 D CA 1.635 55.657 54.000 0.035 0.000 0.958 161 D CB -1.555 39.260 40.800 0.024 0.000 1.117 161 D HN 0.978 nan 8.370 nan 0.000 0.416 162 E N 0.721 120.953 120.200 0.053 0.000 2.398 162 E HA 0.315 4.665 4.350 -0.000 0.000 0.263 162 E C 0.182 176.722 176.600 -0.100 0.000 1.046 162 E CA 0.026 56.414 56.400 -0.020 0.000 0.908 162 E CB 1.119 30.945 29.700 0.209 0.000 0.963 162 E HN 0.128 nan 8.360 nan 0.000 0.431 163 I N 2.997 123.346 120.570 -0.369 0.000 2.534 163 I HA 0.262 4.432 4.170 -0.000 0.000 0.286 163 I C -1.330 174.485 176.117 -0.503 0.000 1.094 163 I CA -0.705 60.448 61.300 -0.245 0.000 1.055 163 I CB 0.938 38.893 38.000 -0.075 0.000 1.225 163 I HN 0.638 nan 8.210 nan 0.000 0.435 164 Y N 3.629 123.924 120.300 -0.007 0.000 2.477 164 Y HA 0.541 5.091 4.550 -0.000 0.000 0.347 164 Y C -0.118 175.773 175.900 -0.015 0.000 0.981 164 Y CA -0.736 57.377 58.100 0.020 0.000 1.033 164 Y CB 2.508 40.965 38.460 -0.004 0.000 1.245 164 Y HN 0.398 nan 8.280 nan 0.000 0.455 165 D N 1.006 121.562 120.400 0.261 0.000 2.732 165 D HA 0.271 4.911 4.640 -0.000 0.000 0.229 165 D C -1.541 174.779 176.300 0.034 0.000 1.152 165 D CA -0.332 53.752 54.000 0.139 0.000 0.854 165 D CB 2.876 43.748 40.800 0.120 0.000 1.590 165 D HN 0.549 nan 8.370 nan 0.000 0.468 166 c N 2.316 120.793 118.600 -0.204 0.000 2.303 166 c HA 0.468 5.037 4.570 -0.000 0.000 0.326 166 c C -0.131 173.756 174.090 -0.339 0.000 1.285 166 c CA -0.511 55.445 56.329 -0.622 0.000 1.675 166 c CB -0.108 41.903 42.510 -0.831 0.000 2.289 166 c HN 0.504 nan 8.230 nan 0.000 0.512 167 K N 5.159 125.366 120.400 -0.321 0.000 2.235 167 K HA 0.696 5.015 4.320 -0.000 0.000 0.266 167 K C -1.429 175.057 176.600 -0.192 0.000 0.980 167 K CA -0.416 55.764 56.287 -0.180 0.000 0.849 167 K CB 1.267 33.703 32.500 -0.107 0.000 1.098 167 K HN 0.626 nan 8.250 nan 0.000 0.445 168 V N 4.284 124.117 119.914 -0.136 0.000 2.409 168 V HA 0.288 4.408 4.120 -0.000 0.000 0.291 168 V C -0.748 175.310 176.094 -0.061 0.000 1.020 168 V CA -0.803 61.429 62.300 -0.114 0.000 0.848 168 V CB 1.564 33.322 31.823 -0.107 0.000 0.990 168 V HN 0.821 nan 8.190 nan 0.000 0.430 169 E N 4.205 124.368 120.200 -0.062 0.000 2.158 169 E HA 0.557 4.907 4.350 -0.000 0.000 0.271 169 E C -1.045 175.517 176.600 -0.063 0.000 0.911 169 E CA -0.533 55.837 56.400 -0.050 0.000 0.767 169 E CB 1.804 31.463 29.700 -0.068 0.000 1.120 169 E HN 0.690 nan 8.360 nan 0.000 0.405 170 H N 2.840 121.815 119.070 -0.157 0.000 3.085 170 H HA 0.047 4.603 4.556 -0.000 0.000 0.356 170 H C -0.299 174.972 175.328 -0.095 0.000 1.178 170 H CA -0.642 55.259 56.048 -0.245 0.000 1.214 170 H CB 0.839 30.510 29.762 -0.152 0.000 1.881 170 H HN 0.678 nan 8.280 nan 0.000 0.538 171 W N 2.492 123.554 121.300 -0.396 0.000 2.468 171 W HA -0.019 4.641 4.660 -0.001 0.000 0.262 171 W C 1.777 178.316 176.519 0.034 0.000 1.241 171 W CA 1.184 58.417 57.345 -0.187 0.000 1.232 171 W CB -1.020 28.263 29.460 -0.295 0.000 1.124 171 W HN 0.742 nan 8.180 nan 0.000 0.597 172 G N -0.040 109.081 108.800 0.536 0.000 2.813 172 G HA2 0.137 4.097 3.960 -0.000 0.000 0.209 172 G HA3 0.137 4.097 3.960 -0.000 0.000 0.209 172 G C 0.504 175.532 174.900 0.213 0.000 1.150 172 G CA -0.124 45.202 45.100 0.376 0.000 0.785 172 G HN -0.003 nan 8.290 nan 0.000 0.535 173 L N 0.147 121.491 121.223 0.202 0.000 2.334 173 L HA 0.371 4.711 4.340 -0.000 0.000 0.275 173 L C 0.567 177.493 176.870 0.094 0.000 1.036 173 L CA -0.844 54.062 54.840 0.111 0.000 0.807 173 L CB 1.764 43.875 42.059 0.085 0.000 1.231 173 L HN -0.061 nan 8.230 nan 0.000 0.438 174 D N 0.090 120.529 120.400 0.064 0.000 2.144 174 D HA -0.101 4.539 4.640 -0.000 0.000 0.200 174 D C 0.208 176.537 176.300 0.048 0.000 0.978 174 D CA 1.188 55.219 54.000 0.052 0.000 0.833 174 D CB 0.250 41.072 40.800 0.036 0.000 0.961 174 D HN 0.569 nan 8.370 nan 0.000 0.470 175 Q N -1.246 118.580 119.800 0.043 0.000 2.534 175 Q HA 0.511 4.851 4.340 -0.000 0.000 0.290 175 Q C -3.050 172.968 176.000 0.029 0.000 0.991 175 Q CA -2.022 53.802 55.803 0.035 0.000 0.783 175 Q CB 1.334 30.087 28.738 0.025 0.000 1.470 175 Q HN -0.283 nan 8.270 nan 0.000 0.406 176 P HA -0.026 nan 4.420 nan 0.000 0.264 176 P C -1.188 176.112 177.300 -0.000 0.000 1.179 176 P CA -0.142 62.961 63.100 0.006 0.000 0.763 176 P CB 0.267 31.966 31.700 -0.002 0.000 0.806 177 L N 4.580 125.796 121.223 -0.013 0.000 2.275 177 L HA 0.442 4.781 4.340 -0.000 0.000 0.288 177 L C -0.952 175.900 176.870 -0.030 0.000 1.046 177 L CA -0.508 54.323 54.840 -0.016 0.000 0.805 177 L CB 0.780 42.828 42.059 -0.020 0.000 1.193 177 L HN 0.178 nan 8.230 nan 0.000 0.426 178 L N 5.312 126.528 121.223 -0.011 0.000 2.294 178 L HA 0.515 4.855 4.340 -0.000 0.000 0.283 178 L C -0.800 176.084 176.870 0.022 0.000 1.015 178 L CA -0.364 54.474 54.840 -0.004 0.000 0.831 178 L CB 0.886 42.956 42.059 0.020 0.000 1.217 178 L HN 0.549 nan 8.230 nan 0.000 0.420 179 K N 2.952 123.356 120.400 0.005 0.000 2.293 179 K HA 0.329 4.649 4.320 -0.000 0.000 0.267 179 K C -1.069 175.604 176.600 0.122 0.000 1.010 179 K CA -0.392 55.926 56.287 0.052 0.000 0.875 179 K CB 0.409 32.914 32.500 0.008 0.000 1.106 179 K HN 0.610 nan 8.250 nan 0.000 0.450 180 H N 2.566 121.685 119.070 0.082 0.000 2.646 180 H HA 0.200 4.756 4.556 -0.000 0.000 0.325 180 H C -1.043 174.415 175.328 0.216 0.000 1.075 180 H CA -0.120 56.008 56.048 0.134 0.000 1.421 180 H CB 0.436 30.244 29.762 0.077 0.000 1.461 180 H HN 0.621 nan 8.280 nan 0.000 0.525 181 W N 6.242 127.406 121.300 -0.226 0.000 2.356 181 W HA 0.191 4.851 4.660 -0.000 0.000 0.311 181 W C -0.865 175.656 176.519 0.003 0.000 1.328 181 W CA -0.756 56.555 57.345 -0.058 0.000 1.251 181 W CB 0.575 30.014 29.460 -0.035 0.000 1.280 181 W HN 0.547 nan 8.180 nan 0.000 0.524 182 E N 7.059 127.094 120.200 -0.275 0.000 1.986 182 E HA 0.262 4.612 4.350 -0.000 0.000 0.264 182 E C -1.416 174.768 176.600 -0.694 0.000 1.023 182 E CA -0.929 55.266 56.400 -0.342 0.000 0.834 182 E CB -0.278 29.383 29.700 -0.065 0.000 1.111 182 E HN 0.577 nan 8.360 nan 0.000 0.417 183 P HA 0.000 nan 4.420 nan 0.000 0.216 183 P CA 0.000 62.534 63.100 -0.943 0.000 0.800 183 P CB 0.000 31.066 31.700 -1.057 0.000 0.726