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 1gke_1_A DATA FIRST_RESID 8 DATA SEQUENCE SKCPLMVKVL DAVRGSPAVD VAVKVFKKTA DGSWEPFASG KTAESGELHG DATA SEQUENCE LTTDEKFTEG VYRVELDTKS YWKALGISPF HEYAEVVFTA NDSGHRHYTI DATA SEQUENCE AALLSPYSYS TTAVVSNPQN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.659 174.600 0.099 0.000 1.055 8 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 8 S CB 0.000 63.163 63.200 -0.061 0.000 0.593 9 K N -0.092 120.362 120.400 0.089 0.000 2.393 9 K HA 0.266 4.586 4.320 -0.000 0.000 0.193 9 K C 0.534 177.261 176.600 0.212 0.000 1.026 9 K CA 0.606 57.040 56.287 0.246 0.000 1.064 9 K CB -0.429 32.144 32.500 0.122 0.000 0.833 9 K HN 0.821 nan 8.250 nan 0.000 0.521 10 C N -1.087 118.171 119.300 -0.069 0.000 2.399 10 C HA 0.546 5.006 4.460 -0.000 0.000 0.348 10 C C -1.374 173.330 174.990 -0.477 0.000 1.183 10 C CA -2.343 56.584 59.018 -0.151 0.000 2.023 10 C CB 1.483 29.183 27.740 -0.067 0.000 2.361 10 C HN 0.073 nan 8.230 nan 0.000 0.521 11 P HA -0.117 nan 4.420 nan 0.000 0.205 11 P C 0.250 177.264 177.300 -0.478 0.000 1.164 11 P CA 0.999 63.858 63.100 -0.403 0.000 0.938 11 P CB -0.104 31.457 31.700 -0.231 0.000 0.777 12 L N -0.139 120.788 121.223 -0.492 0.000 2.270 12 L HA 0.343 4.683 4.340 -0.000 0.000 0.286 12 L C -0.003 176.759 176.870 -0.179 0.000 1.059 12 L CA -0.160 54.459 54.840 -0.368 0.000 0.839 12 L CB -0.641 41.194 42.059 -0.373 0.000 1.221 12 L HN 0.001 nan 8.230 nan 0.000 0.431 13 M N 5.003 124.526 119.600 -0.129 0.000 2.336 13 M HA 0.611 5.091 4.480 -0.000 0.000 0.342 13 M C -1.517 174.757 176.300 -0.044 0.000 1.128 13 M CA -0.613 54.652 55.300 -0.059 0.000 1.016 13 M CB 1.570 34.149 32.600 -0.034 0.000 1.665 13 M HN 0.264 nan 8.290 nan 0.000 0.445 14 V N 4.772 124.669 119.914 -0.028 0.000 2.604 14 V HA 0.570 4.690 4.120 -0.000 0.000 0.305 14 V C -0.505 175.573 176.094 -0.026 0.000 1.043 14 V CA -0.880 61.401 62.300 -0.031 0.000 0.888 14 V CB 1.999 33.802 31.823 -0.033 0.000 0.995 14 V HN 0.757 nan 8.190 nan 0.000 0.429 15 K N 2.890 123.272 120.400 -0.029 0.000 2.463 15 K HA 0.666 4.986 4.320 -0.000 0.000 0.255 15 K C -1.693 174.878 176.600 -0.048 0.000 0.942 15 K CA -0.450 55.821 56.287 -0.027 0.000 0.814 15 K CB 2.211 34.704 32.500 -0.013 0.000 1.122 15 K HN 0.506 nan 8.250 nan 0.000 0.425 16 V N 5.730 125.601 119.914 -0.073 0.000 2.349 16 V HA 0.377 4.497 4.120 -0.000 0.000 0.284 16 V C 0.308 176.336 176.094 -0.110 0.000 1.014 16 V CA -0.849 61.386 62.300 -0.109 0.000 0.826 16 V CB 1.055 32.765 31.823 -0.188 0.000 1.009 16 V HN 0.620 nan 8.190 nan 0.000 0.431 17 L N 2.356 123.540 121.223 -0.065 0.000 2.657 17 L HA 0.698 5.038 4.340 -0.000 0.000 0.240 17 L C -0.142 176.712 176.870 -0.027 0.000 1.151 17 L CA -0.572 54.248 54.840 -0.032 0.000 0.831 17 L CB 0.836 42.900 42.059 0.009 0.000 1.539 17 L HN 0.500 nan 8.230 nan 0.000 0.511 18 D N -0.911 119.517 120.400 0.046 0.000 2.575 18 D HA 0.352 4.992 4.640 -0.000 0.000 0.250 18 D C 0.184 176.592 176.300 0.180 0.000 1.279 18 D CA -0.397 53.687 54.000 0.141 0.000 0.925 18 D CB 2.143 43.041 40.800 0.163 0.000 1.261 18 D HN 0.545 nan 8.370 nan 0.000 0.567 19 A N 2.876 125.824 122.820 0.215 0.000 2.119 19 A HA -0.012 4.308 4.320 -0.000 0.000 0.217 19 A C 1.768 179.444 177.584 0.154 0.000 1.153 19 A CA 0.971 53.104 52.037 0.159 0.000 0.692 19 A CB 0.155 19.238 19.000 0.138 0.000 0.799 19 A HN 0.449 nan 8.150 nan 0.000 0.458 20 V N -1.407 118.642 119.914 0.224 0.000 2.825 20 V HA 0.053 4.173 4.120 -0.000 0.000 0.246 20 V C 2.289 178.482 176.094 0.164 0.000 1.068 20 V CA 1.621 64.029 62.300 0.179 0.000 1.088 20 V CB -0.432 31.510 31.823 0.199 0.000 0.733 20 V HN 0.515 nan 8.190 nan 0.000 0.468 21 R N -0.286 120.329 120.500 0.191 0.000 2.335 21 R HA 0.307 4.647 4.340 -0.000 0.000 0.210 21 R C 1.291 177.654 176.300 0.105 0.000 0.892 21 R CA 0.608 56.793 56.100 0.143 0.000 1.048 21 R CB 0.737 31.134 30.300 0.161 0.000 1.067 21 R HN 0.500 nan 8.270 nan 0.000 0.524 22 G N 1.722 110.585 108.800 0.106 0.000 2.372 22 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.297 22 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.297 22 G C -0.373 174.566 174.900 0.064 0.000 1.005 22 G CA 0.768 45.914 45.100 0.076 0.000 1.173 22 G HN 0.429 nan 8.290 nan 0.000 0.511 23 S N -1.200 114.542 115.700 0.070 0.000 2.596 23 S HA 0.875 5.345 4.470 -0.000 0.000 0.270 23 S C -2.923 171.704 174.600 0.044 0.000 1.155 23 S CA -1.353 56.880 58.200 0.055 0.000 0.827 23 S CB 3.009 66.248 63.200 0.065 0.000 1.130 23 S HN 0.173 nan 8.310 nan 0.000 0.467 24 P HA 0.398 nan 4.420 nan 0.000 0.270 24 P C -1.004 176.296 177.300 0.001 0.000 1.223 24 P CA -0.262 62.840 63.100 0.004 0.000 0.785 24 P CB 0.205 31.908 31.700 0.004 0.000 0.923 25 A N 1.816 124.595 122.820 -0.067 0.000 2.322 25 A HA 0.498 4.818 4.320 -0.000 0.000 0.327 25 A C -0.073 177.474 177.584 -0.061 0.000 1.394 25 A CA -0.634 51.329 52.037 -0.122 0.000 0.921 25 A CB -0.130 18.557 19.000 -0.522 0.000 1.153 25 A HN 0.433 nan 8.150 nan 0.000 0.523 26 V N 0.643 120.596 119.914 0.065 0.000 2.481 26 V HA 0.685 4.805 4.120 -0.000 0.000 0.286 26 V C -0.256 175.880 176.094 0.070 0.000 1.042 26 V CA -0.265 62.056 62.300 0.035 0.000 0.928 26 V CB 0.817 32.649 31.823 0.015 0.000 0.986 26 V HN 0.867 nan 8.190 nan 0.000 0.462 27 D N 1.747 122.156 120.400 0.015 0.000 3.027 27 D HA -0.128 4.512 4.640 -0.000 0.000 0.219 27 D C -0.176 176.143 176.300 0.031 0.000 1.110 27 D CA 0.979 54.987 54.000 0.013 0.000 0.841 27 D CB -1.650 39.158 40.800 0.013 0.000 1.096 27 D HN 0.666 nan 8.370 nan 0.000 0.435 28 V N 0.572 120.479 119.914 -0.011 0.000 2.339 28 V HA 0.544 4.664 4.120 -0.000 0.000 0.261 28 V C 1.223 177.289 176.094 -0.046 0.000 1.058 28 V CA -0.364 61.907 62.300 -0.048 0.000 0.897 28 V CB 0.930 32.637 31.823 -0.194 0.000 1.052 28 V HN 0.419 nan 8.190 nan 0.000 0.480 29 A N 5.569 128.381 122.820 -0.014 0.000 2.567 29 A HA 0.431 4.751 4.320 -0.000 0.000 0.240 29 A C -0.093 177.480 177.584 -0.018 0.000 1.053 29 A CA 0.257 52.286 52.037 -0.013 0.000 0.755 29 A CB 0.125 19.133 19.000 0.013 0.000 0.978 29 A HN 0.682 nan 8.150 nan 0.000 0.507 30 V N 3.666 123.561 119.914 -0.033 0.000 2.656 30 V HA 0.479 4.599 4.120 -0.000 0.000 0.307 30 V C -0.155 175.911 176.094 -0.046 0.000 1.051 30 V CA -0.663 61.619 62.300 -0.031 0.000 0.893 30 V CB 1.975 33.773 31.823 -0.042 0.000 0.999 30 V HN 0.943 nan 8.190 nan 0.000 0.426 31 K N 3.041 123.418 120.400 -0.037 0.000 2.397 31 K HA 0.789 5.109 4.320 -0.000 0.000 0.253 31 K C -1.547 174.980 176.600 -0.121 0.000 0.932 31 K CA -0.664 55.540 56.287 -0.138 0.000 0.795 31 K CB 2.684 35.125 32.500 -0.099 0.000 1.159 31 K HN 0.419 nan 8.250 nan 0.000 0.424 32 V N 4.294 124.090 119.914 -0.197 0.000 2.409 32 V HA 0.468 4.588 4.120 -0.000 0.000 0.291 32 V C -0.780 175.287 176.094 -0.044 0.000 1.020 32 V CA -0.790 61.545 62.300 0.059 0.000 0.848 32 V CB 0.480 32.500 31.823 0.328 0.000 0.990 32 V HN 0.562 nan 8.190 nan 0.000 0.430 33 F N 2.717 122.840 119.950 0.289 0.000 2.461 33 F HA 0.721 5.248 4.527 0.000 0.000 0.332 33 F C 0.304 176.377 175.800 0.455 0.000 1.073 33 F CA -0.893 57.333 58.000 0.376 0.000 1.017 33 F CB 1.318 40.499 39.000 0.301 0.000 1.301 33 F HN 0.276 nan 8.300 nan 0.000 0.492 34 K N 1.125 121.825 120.400 0.499 0.000 2.513 34 K HA 0.269 4.589 4.320 -0.000 0.000 0.251 34 K C -0.924 175.257 176.600 -0.698 0.000 0.939 34 K CA -0.821 55.322 56.287 -0.240 0.000 0.793 34 K CB 1.713 33.995 32.500 -0.363 0.000 1.241 34 K HN 0.559 nan 8.250 nan 0.000 0.431 35 K N 1.493 120.976 120.400 -1.529 0.000 2.397 35 K HA 0.101 4.421 4.320 -0.000 0.000 0.265 35 K C -0.620 175.491 176.600 -0.815 0.000 0.982 35 K CA 0.526 55.801 56.287 -1.686 0.000 0.931 35 K CB 0.592 32.272 32.500 -1.366 0.000 0.943 35 K HN 0.637 nan 8.250 nan 0.000 0.501 36 T N 0.997 115.174 114.554 -0.629 0.000 2.949 36 T HA 0.320 4.670 4.350 -0.000 0.000 0.287 36 T C 0.932 175.469 174.700 -0.271 0.000 1.034 36 T CA -0.402 61.487 62.100 -0.351 0.000 1.018 36 T CB 1.679 70.410 68.868 -0.228 0.000 1.135 36 T HN 0.626 nan 8.240 nan 0.000 0.532 37 A N 0.178 122.885 122.820 -0.188 0.000 2.125 37 A HA -0.041 4.279 4.320 -0.000 0.000 0.219 37 A C 1.131 178.642 177.584 -0.120 0.000 1.156 37 A CA 1.490 53.441 52.037 -0.142 0.000 0.671 37 A CB -0.743 18.194 19.000 -0.105 0.000 0.794 37 A HN 0.873 nan 8.150 nan 0.000 0.459 38 D N -1.853 118.474 120.400 -0.122 0.000 2.368 38 D HA 0.376 5.016 4.640 -0.000 0.000 0.218 38 D C 1.157 177.395 176.300 -0.105 0.000 1.112 38 D CA 0.709 54.655 54.000 -0.091 0.000 0.834 38 D CB 0.268 41.028 40.800 -0.066 0.000 0.953 38 D HN 0.433 nan 8.370 nan 0.000 0.505 39 G N 0.720 109.421 108.800 -0.165 0.000 2.189 39 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.267 39 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.267 39 G C 0.739 175.513 174.900 -0.210 0.000 0.975 39 G CA 0.645 45.632 45.100 -0.188 0.000 0.644 39 G HN 0.463 nan 8.290 nan 0.000 0.537 40 S N -1.400 114.187 115.700 -0.188 0.000 2.625 40 S HA 0.550 5.020 4.470 -0.000 0.000 0.258 40 S C -0.338 174.093 174.600 -0.282 0.000 1.256 40 S CA 0.279 58.419 58.200 -0.100 0.000 0.983 40 S CB 0.456 63.625 63.200 -0.052 0.000 1.032 40 S HN 0.546 nan 8.310 nan 0.000 0.572 41 W N 1.120 122.394 121.300 -0.044 0.000 2.521 41 W HA 0.400 5.060 4.660 -0.000 0.000 0.310 41 W C -0.377 176.179 176.519 0.062 0.000 1.000 41 W CA -0.503 56.829 57.345 -0.021 0.000 1.353 41 W CB 0.824 30.238 29.460 -0.077 0.000 1.276 41 W HN 0.677 nan 8.180 nan 0.000 0.417 42 E N 5.188 125.476 120.200 0.148 0.000 2.313 42 E HA 0.221 4.571 4.350 -0.000 0.000 0.276 42 E C -1.912 174.871 176.600 0.306 0.000 1.031 42 E CA -2.070 54.431 56.400 0.168 0.000 0.857 42 E CB 1.242 30.968 29.700 0.042 0.000 1.040 42 E HN -0.033 nan 8.360 nan 0.000 0.408 43 P HA -0.024 nan 4.420 nan 0.000 0.269 43 P C -0.581 176.785 177.300 0.111 0.000 1.252 43 P CA 0.335 63.528 63.100 0.155 0.000 0.780 43 P CB 0.266 32.026 31.700 0.100 0.000 0.829 44 F N 4.126 124.026 119.950 -0.083 0.000 2.437 44 F HA 0.444 4.971 4.527 0.000 0.000 0.288 44 F C 0.554 176.327 175.800 -0.044 0.000 1.085 44 F CA 0.498 58.494 58.000 -0.007 0.000 1.430 44 F CB 0.485 39.562 39.000 0.127 0.000 1.120 44 F HN 0.386 nan 8.300 nan 0.000 0.556 45 A N -0.919 121.767 122.820 -0.224 0.000 2.599 45 A HA 0.730 5.050 4.320 -0.000 0.000 0.290 45 A C -1.027 176.416 177.584 -0.236 0.000 1.101 45 A CA -0.377 51.483 52.037 -0.295 0.000 0.674 45 A CB 1.005 19.843 19.000 -0.271 0.000 1.277 45 A HN -0.010 nan 8.150 nan 0.000 0.419 46 S N -1.465 114.123 115.700 -0.186 0.000 2.537 46 S HA 0.897 5.367 4.470 -0.000 0.000 0.271 46 S C -0.291 174.242 174.600 -0.111 0.000 1.148 46 S CA 0.080 58.196 58.200 -0.140 0.000 0.868 46 S CB 2.011 65.136 63.200 -0.125 0.000 1.115 46 S HN 2.401 nan 8.310 nan 0.000 0.461 47 G N 1.630 110.377 108.800 -0.088 0.000 2.313 47 G HA2 0.480 4.440 3.960 -0.000 0.000 0.296 47 G HA3 0.480 4.440 3.960 -0.000 0.000 0.296 47 G C -2.333 172.524 174.900 -0.071 0.000 1.356 47 G CA -0.722 44.329 45.100 -0.082 0.000 0.833 47 G HN 0.592 nan 8.290 nan 0.000 0.552 48 K N -0.730 119.625 120.400 -0.075 0.000 2.395 48 K HA 0.747 5.067 4.320 -0.000 0.000 0.245 48 K C -0.127 176.418 176.600 -0.092 0.000 1.017 48 K CA -0.654 55.592 56.287 -0.069 0.000 0.852 48 K CB 2.011 34.480 32.500 -0.052 0.000 1.311 48 K HN 0.764 nan 8.250 nan 0.000 0.452 49 T N -0.636 113.866 114.554 -0.087 0.000 2.817 49 T HA 0.546 4.896 4.350 -0.000 0.000 0.293 49 T C 0.376 175.020 174.700 -0.093 0.000 0.964 49 T CA -0.885 61.152 62.100 -0.104 0.000 1.085 49 T CB 1.397 70.205 68.868 -0.101 0.000 0.921 49 T HN 0.583 nan 8.240 nan 0.000 0.502 50 A N 2.687 125.433 122.820 -0.123 0.000 2.296 50 A HA 0.375 4.695 4.320 -0.000 0.000 0.276 50 A C 1.298 178.853 177.584 -0.049 0.000 1.356 50 A CA -0.463 51.518 52.037 -0.094 0.000 0.825 50 A CB -0.292 18.629 19.000 -0.132 0.000 1.308 50 A HN 0.888 nan 8.150 nan 0.000 0.515 51 E N -0.069 120.115 120.200 -0.026 0.000 2.418 51 E HA -0.043 4.307 4.350 -0.000 0.000 0.197 51 E C 1.504 178.105 176.600 0.002 0.000 1.026 51 E CA 1.130 57.527 56.400 -0.006 0.000 0.862 51 E CB -0.121 29.580 29.700 0.002 0.000 0.799 51 E HN 0.547 nan 8.360 nan 0.000 0.518 52 S N -0.480 115.221 115.700 0.002 0.000 2.575 52 S HA 0.229 4.699 4.470 -0.000 0.000 0.215 52 S C 1.569 176.171 174.600 0.003 0.000 0.966 52 S CA -0.059 58.154 58.200 0.022 0.000 0.911 52 S CB 0.122 63.365 63.200 0.071 0.000 0.780 52 S HN 0.316 nan 8.310 nan 0.000 0.514 53 G N 1.346 110.131 108.800 -0.025 0.000 2.390 53 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.299 53 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.299 53 G C -0.263 174.608 174.900 -0.048 0.000 1.002 53 G CA 0.697 45.768 45.100 -0.049 0.000 0.979 53 G HN 0.699 nan 8.290 nan 0.000 0.513 54 E N -1.063 119.105 120.200 -0.052 0.000 2.308 54 E HA 0.542 4.892 4.350 -0.000 0.000 0.275 54 E C -1.159 175.347 176.600 -0.157 0.000 0.890 54 E CA -1.158 55.222 56.400 -0.033 0.000 0.754 54 E CB 1.258 31.009 29.700 0.086 0.000 1.207 54 E HN 0.429 nan 8.360 nan 0.000 0.426 55 L N 5.947 127.091 121.223 -0.132 0.000 2.337 55 L HA 0.355 4.695 4.340 -0.000 0.000 0.269 55 L C -1.433 175.352 176.870 -0.140 0.000 1.018 55 L CA -0.420 54.297 54.840 -0.205 0.000 0.876 55 L CB 0.612 42.595 42.059 -0.127 0.000 1.236 55 L HN 0.491 nan 8.230 nan 0.000 0.436 56 H N 3.252 122.291 119.070 -0.052 0.000 2.691 56 H HA 0.764 5.320 4.556 -0.000 0.000 0.281 56 H C -0.023 175.272 175.328 -0.055 0.000 1.121 56 H CA -0.711 55.303 56.048 -0.057 0.000 1.254 56 H CB 1.130 30.864 29.762 -0.047 0.000 1.390 56 H HN 0.782 nan 8.280 nan 0.000 0.491 57 G N 3.277 112.074 108.800 -0.004 0.000 3.678 57 G HA2 0.137 4.097 3.960 -0.000 0.000 0.235 57 G HA3 0.137 4.097 3.960 -0.000 0.000 0.235 57 G C -0.552 174.306 174.900 -0.070 0.000 3.905 57 G CA -0.396 44.685 45.100 -0.032 0.000 0.513 57 G HN 0.561 nan 8.290 nan 0.000 0.266 58 L N -0.691 120.486 121.223 -0.076 0.000 3.701 58 L HA 0.591 4.931 4.340 -0.000 0.000 0.182 58 L C 1.295 178.083 176.870 -0.136 0.000 1.227 58 L CA 0.130 54.897 54.840 -0.121 0.000 0.926 58 L CB 0.168 42.165 42.059 -0.103 0.000 1.561 58 L HN 0.290 nan 8.230 nan 0.000 0.672 59 T N -0.418 114.088 114.554 -0.080 0.000 2.922 59 T HA 0.525 4.875 4.350 -0.000 0.000 0.281 59 T C -0.638 174.091 174.700 0.048 0.000 1.005 59 T CA -0.270 61.839 62.100 0.015 0.000 0.982 59 T CB 1.373 70.424 68.868 0.306 0.000 1.158 59 T HN 0.433 nan 8.240 nan 0.000 0.566 60 T N -0.099 114.535 114.554 0.132 0.000 2.907 60 T HA 0.421 4.771 4.350 -0.000 0.000 0.292 60 T C 0.296 175.101 174.700 0.175 0.000 1.043 60 T CA -0.786 61.380 62.100 0.110 0.000 1.003 60 T CB 1.436 70.347 68.868 0.073 0.000 1.084 60 T HN 0.460 nan 8.240 nan 0.000 0.483 61 D N 0.638 121.098 120.400 0.101 0.000 2.133 61 D HA -0.151 4.489 4.640 -0.000 0.000 0.192 61 D C 1.835 178.079 176.300 -0.094 0.000 1.001 61 D CA 1.604 55.533 54.000 -0.118 0.000 0.844 61 D CB -0.075 40.603 40.800 -0.203 0.000 0.944 61 D HN 0.809 nan 8.370 nan 0.000 0.447 62 E N 0.750 120.947 120.200 -0.005 0.000 2.130 62 E HA -0.230 4.120 4.350 -0.000 0.000 0.196 62 E C 1.704 178.353 176.600 0.082 0.000 0.998 62 E CA 1.423 57.836 56.400 0.021 0.000 0.806 62 E CB -0.019 29.699 29.700 0.030 0.000 0.738 62 E HN 0.240 nan 8.360 nan 0.000 0.459 63 K N -1.358 119.138 120.400 0.161 0.000 2.352 63 K HA 0.007 4.327 4.320 -0.000 0.000 0.194 63 K C -0.046 176.792 176.600 0.397 0.000 1.038 63 K CA -0.175 56.261 56.287 0.248 0.000 1.023 63 K CB 0.032 32.682 32.500 0.249 0.000 0.840 63 K HN 0.112 nan 8.250 nan 0.000 0.519 64 F N 3.627 123.730 119.950 0.256 0.000 2.652 64 F HA 0.090 4.617 4.527 0.000 0.000 0.352 64 F C 0.412 176.349 175.800 0.229 0.000 1.259 64 F CA -0.381 57.779 58.000 0.267 0.000 1.249 64 F CB -0.535 38.663 39.000 0.330 0.000 1.628 64 F HN -0.029 nan 8.300 nan 0.000 0.654 65 T N 0.591 115.083 114.554 -0.104 0.000 2.698 65 T HA 0.107 4.457 4.350 -0.000 0.000 0.295 65 T C 0.232 174.762 174.700 -0.284 0.000 1.007 65 T CA -0.764 61.252 62.100 -0.138 0.000 0.980 65 T CB 0.569 69.382 68.868 -0.093 0.000 1.036 65 T HN 0.598 nan 8.240 nan 0.000 0.526 66 E N -0.309 119.792 120.200 -0.166 0.000 2.344 66 E HA 0.492 4.842 4.350 -0.000 0.000 0.270 66 E C 0.200 176.681 176.600 -0.198 0.000 1.021 66 E CA 0.012 56.323 56.400 -0.147 0.000 0.887 66 E CB -0.292 29.366 29.700 -0.071 0.000 0.997 66 E HN 1.008 nan 8.360 nan 0.000 0.429 67 G N 1.574 110.269 108.800 -0.175 0.000 2.320 67 G HA2 0.221 4.181 3.960 -0.000 0.000 0.296 67 G HA3 0.221 4.181 3.960 -0.000 0.000 0.296 67 G C -1.477 173.222 174.900 -0.335 0.000 1.306 67 G CA -0.639 44.258 45.100 -0.339 0.000 0.836 67 G HN 0.437 nan 8.290 nan 0.000 0.517 68 V N 0.736 120.343 119.914 -0.511 0.000 2.394 68 V HA 0.649 4.769 4.120 -0.000 0.000 0.282 68 V C -0.672 175.117 176.094 -0.510 0.000 1.031 68 V CA -0.430 61.672 62.300 -0.329 0.000 0.881 68 V CB 0.524 32.221 31.823 -0.210 0.000 0.982 68 V HN 0.592 nan 8.190 nan 0.000 0.451 69 Y N 2.773 122.906 120.300 -0.279 0.000 2.650 69 Y HA 0.759 5.309 4.550 -0.000 0.000 0.331 69 Y C 0.480 176.360 175.900 -0.033 0.000 1.082 69 Y CA -1.292 56.712 58.100 -0.161 0.000 1.171 69 Y CB 1.496 39.558 38.460 -0.662 0.000 1.326 69 Y HN 0.490 nan 8.280 nan 0.000 0.513 70 R N 1.250 121.867 120.500 0.195 0.000 3.039 70 R HA 0.421 4.761 4.340 -0.000 0.000 0.264 70 R C -2.532 173.863 176.300 0.157 0.000 1.708 70 R CA -0.184 55.911 56.100 -0.009 0.000 1.134 70 R CB 0.648 30.622 30.300 -0.542 0.000 1.386 70 R HN 0.578 nan 8.270 nan 0.000 0.477 71 V N 3.458 123.491 119.914 0.198 0.000 2.488 71 V HA 0.179 4.299 4.120 -0.000 0.000 0.277 71 V C 0.357 176.518 176.094 0.110 0.000 1.046 71 V CA 0.014 62.430 62.300 0.192 0.000 0.986 71 V CB 1.313 33.271 31.823 0.225 0.000 0.989 71 V HN 0.624 nan 8.190 nan 0.000 0.475 72 E N 5.323 125.582 120.200 0.098 0.000 2.129 72 E HA 0.511 4.861 4.350 -0.000 0.000 0.268 72 E C -1.329 175.285 176.600 0.023 0.000 0.900 72 E CA -0.649 55.773 56.400 0.037 0.000 0.755 72 E CB 1.129 30.847 29.700 0.029 0.000 1.117 72 E HN 0.642 nan 8.360 nan 0.000 0.410 73 L N 4.175 125.397 121.223 -0.001 0.000 2.265 73 L HA 0.297 4.637 4.340 -0.000 0.000 0.289 73 L C -0.079 176.826 176.870 0.058 0.000 1.033 73 L CA -0.870 53.957 54.840 -0.021 0.000 0.814 73 L CB 1.186 43.176 42.059 -0.116 0.000 1.203 73 L HN 0.555 nan 8.230 nan 0.000 0.423 74 D N 1.799 122.256 120.400 0.095 0.000 2.541 74 D HA -0.013 4.627 4.640 -0.000 0.000 0.231 74 D C 1.507 177.847 176.300 0.067 0.000 1.163 74 D CA 0.057 54.161 54.000 0.174 0.000 1.077 74 D CB 0.634 41.530 40.800 0.159 0.000 1.110 74 D HN 0.657 nan 8.370 nan 0.000 0.499 75 T N -0.082 114.499 114.554 0.046 0.000 2.904 75 T HA -0.183 4.167 4.350 -0.000 0.000 0.267 75 T C 1.837 176.608 174.700 0.119 0.000 1.059 75 T CA 0.896 63.016 62.100 0.034 0.000 1.137 75 T CB -0.052 68.881 68.868 0.109 0.000 0.879 75 T HN 0.294 nan 8.240 nan 0.000 0.467 76 K N 1.113 121.559 120.400 0.077 0.000 2.009 76 K HA -0.063 4.257 4.320 -0.000 0.000 0.210 76 K C 2.593 179.238 176.600 0.075 0.000 1.049 76 K CA 1.576 57.906 56.287 0.071 0.000 0.929 76 K CB -0.510 31.940 32.500 -0.084 0.000 0.714 76 K HN 0.271 nan 8.250 nan 0.000 0.440 77 S N -0.345 115.381 115.700 0.043 0.000 2.419 77 S HA -0.145 4.325 4.470 -0.000 0.000 0.233 77 S C 1.464 176.067 174.600 0.006 0.000 1.016 77 S CA 1.047 59.265 58.200 0.031 0.000 0.974 77 S CB -0.412 62.808 63.200 0.034 0.000 0.786 77 S HN 0.415 nan 8.310 nan 0.000 0.492 78 Y N 0.712 120.921 120.300 -0.150 0.000 2.070 78 Y HA -0.177 4.373 4.550 -0.000 0.000 0.279 78 Y C 1.867 177.606 175.900 -0.269 0.000 1.134 78 Y CA 1.552 59.467 58.100 -0.309 0.000 1.113 78 Y CB -0.705 37.413 38.460 -0.572 0.000 0.981 78 Y HN 0.303 nan 8.280 nan 0.000 0.487 79 W N 0.578 121.942 121.300 0.105 0.000 2.350 79 W HA -0.177 4.483 4.660 0.000 0.000 0.289 79 W C 2.443 178.935 176.519 -0.046 0.000 1.215 79 W CA 1.184 58.544 57.345 0.024 0.000 1.236 79 W CB -0.177 29.337 29.460 0.090 0.000 1.130 79 W HN -0.004 nan 8.180 nan 0.000 0.541 80 K N 0.183 120.677 120.400 0.156 0.000 2.057 80 K HA -0.114 4.206 4.320 -0.000 0.000 0.206 80 K C 2.278 178.886 176.600 0.013 0.000 1.050 80 K CA 1.501 57.834 56.287 0.076 0.000 0.935 80 K CB -0.530 32.000 32.500 0.049 0.000 0.715 80 K HN 0.070 nan 8.250 nan 0.000 0.439 81 A N 0.774 123.561 122.820 -0.053 0.000 2.019 81 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 81 A C 1.880 179.417 177.584 -0.078 0.000 1.164 81 A CA 1.211 53.200 52.037 -0.080 0.000 0.644 81 A CB -0.514 18.405 19.000 -0.134 0.000 0.805 81 A HN 0.205 nan 8.150 nan 0.000 0.449 82 L N -2.128 119.044 121.223 -0.085 0.000 2.418 82 L HA 0.154 4.494 4.340 -0.000 0.000 0.218 82 L C 1.929 178.818 176.870 0.032 0.000 1.125 82 L CA 0.753 55.572 54.840 -0.035 0.000 0.835 82 L CB -0.327 41.720 42.059 -0.019 0.000 0.953 82 L HN 0.600 nan 8.230 nan 0.000 0.454 83 G N -0.141 108.688 108.800 0.048 0.000 2.259 83 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.217 83 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.217 83 G C 0.424 175.370 174.900 0.077 0.000 1.001 83 G CA -0.376 44.755 45.100 0.052 0.000 0.627 83 G HN 0.073 nan 8.290 nan 0.000 0.501 84 I N 1.866 122.510 120.570 0.125 0.000 2.892 84 I HA 0.356 4.526 4.170 -0.000 0.000 0.287 84 I C 0.465 176.650 176.117 0.113 0.000 1.205 84 I CA 0.612 61.983 61.300 0.119 0.000 1.409 84 I CB 1.027 39.138 38.000 0.186 0.000 1.367 84 I HN 0.113 nan 8.210 nan 0.000 0.597 85 S N 6.141 121.882 115.700 0.069 0.000 2.667 85 S HA 0.374 4.844 4.470 -0.000 0.000 0.304 85 S C -1.995 172.592 174.600 -0.023 0.000 1.135 85 S CA -0.992 57.242 58.200 0.057 0.000 1.125 85 S CB 1.315 64.555 63.200 0.067 0.000 0.996 85 S HN 0.493 nan 8.310 nan 0.000 0.474 86 P HA 0.254 nan 4.420 nan 0.000 0.275 86 P C 0.206 177.283 177.300 -0.373 0.000 1.270 86 P CA -0.451 62.485 63.100 -0.273 0.000 0.791 86 P CB 0.720 32.454 31.700 0.056 0.000 1.089 87 F N -1.049 118.474 119.950 -0.711 0.000 2.532 87 F HA 0.171 4.698 4.527 -0.000 0.000 0.278 87 F C 1.393 176.992 175.800 -0.334 0.000 0.975 87 F CA 0.233 57.867 58.000 -0.610 0.000 1.292 87 F CB -0.164 38.315 39.000 -0.869 0.000 1.112 87 F HN 0.179 nan 8.300 nan 0.000 0.703 88 H N 1.804 120.971 119.070 0.163 0.000 2.771 88 H HA 0.096 4.652 4.556 -0.000 0.000 0.364 88 H C 0.700 175.998 175.328 -0.050 0.000 1.133 88 H CA 0.565 56.691 56.048 0.129 0.000 1.423 88 H CB 0.920 30.882 29.762 0.333 0.000 1.425 88 H HN 0.371 nan 8.280 nan 0.000 0.606 89 E N 1.291 121.472 120.200 -0.032 0.000 2.251 89 E HA 0.024 4.374 4.350 -0.000 0.000 0.194 89 E C -0.306 175.920 176.600 -0.623 0.000 0.964 89 E CA 0.648 56.815 56.400 -0.387 0.000 0.868 89 E CB 0.630 30.012 29.700 -0.530 0.000 0.828 89 E HN 0.442 nan 8.360 nan 0.000 0.481 90 Y N -0.987 119.364 120.300 0.085 0.000 2.705 90 Y HA 0.542 5.092 4.550 -0.000 0.000 0.332 90 Y C -0.912 174.951 175.900 -0.061 0.000 1.221 90 Y CA -1.395 56.709 58.100 0.007 0.000 1.059 90 Y CB 1.458 39.914 38.460 -0.008 0.000 1.298 90 Y HN -0.186 nan 8.280 nan 0.000 0.459 91 A N 0.916 123.709 122.820 -0.045 0.000 2.357 91 A HA 0.719 5.039 4.320 -0.000 0.000 0.295 91 A C -1.291 176.186 177.584 -0.179 0.000 1.121 91 A CA -0.671 51.085 52.037 -0.469 0.000 0.742 91 A CB 0.820 19.197 19.000 -1.039 0.000 1.181 91 A HN 0.659 nan 8.150 nan 0.000 0.454 92 E N 1.335 121.517 120.200 -0.029 0.000 2.199 92 E HA 0.514 4.864 4.350 -0.000 0.000 0.269 92 E C -1.179 175.475 176.600 0.091 0.000 0.899 92 E CA -0.877 55.537 56.400 0.023 0.000 0.772 92 E CB 2.560 32.263 29.700 0.005 0.000 1.155 92 E HN 0.352 nan 8.360 nan 0.000 0.408 93 V N 3.322 123.312 119.914 0.127 0.000 2.293 93 V HA 0.201 4.321 4.120 -0.000 0.000 0.275 93 V C -0.289 175.977 176.094 0.286 0.000 1.021 93 V CA -0.764 61.675 62.300 0.232 0.000 0.815 93 V CB 1.152 33.139 31.823 0.273 0.000 1.025 93 V HN 0.402 nan 8.190 nan 0.000 0.448 94 V N 6.977 127.026 119.914 0.224 0.000 2.347 94 V HA 0.651 4.771 4.120 -0.000 0.000 0.280 94 V C -0.353 175.895 176.094 0.257 0.000 1.021 94 V CA -0.397 61.991 62.300 0.147 0.000 0.847 94 V CB 0.774 32.635 31.823 0.064 0.000 0.990 94 V HN 0.783 nan 8.190 nan 0.000 0.444 95 F N 1.586 121.665 119.950 0.214 0.000 2.613 95 F HA 0.763 5.290 4.527 -0.000 0.000 0.310 95 F C -0.412 175.529 175.800 0.235 0.000 1.085 95 F CA -0.892 57.226 58.000 0.198 0.000 0.945 95 F CB 1.692 40.803 39.000 0.184 0.000 1.298 95 F HN 0.248 nan 8.300 nan 0.000 0.455 96 T N 1.389 116.111 114.554 0.281 0.000 2.922 96 T HA 0.785 5.135 4.350 -0.000 0.000 0.285 96 T C -0.600 174.307 174.700 0.344 0.000 1.005 96 T CA -0.009 62.198 62.100 0.179 0.000 1.061 96 T CB 0.834 69.773 68.868 0.119 0.000 1.007 96 T HN 1.066 nan 8.240 nan 0.000 0.502 97 A N 3.204 126.159 122.820 0.225 0.000 2.475 97 A HA 0.684 5.004 4.320 -0.000 0.000 0.301 97 A C 0.339 177.931 177.584 0.013 0.000 1.059 97 A CA -0.727 51.379 52.037 0.116 0.000 0.710 97 A CB 0.858 19.745 19.000 -0.189 0.000 1.288 97 A HN 0.858 nan 8.150 nan 0.000 0.408 98 N N 0.530 119.303 118.700 0.123 0.000 2.800 98 N HA -0.147 4.593 4.740 -0.000 0.000 0.250 98 N C -0.081 175.488 175.510 0.098 0.000 1.078 98 N CA 1.494 54.612 53.050 0.113 0.000 0.804 98 N CB -0.839 37.644 38.487 -0.006 0.000 1.135 98 N HN 0.947 nan 8.380 nan 0.000 0.565 99 D N -0.600 119.862 120.400 0.103 0.000 2.982 99 D HA 0.215 4.855 4.640 -0.000 0.000 0.238 99 D C 0.108 176.454 176.300 0.077 0.000 1.168 99 D CA 0.069 54.112 54.000 0.071 0.000 0.947 99 D CB -0.165 40.672 40.800 0.062 0.000 1.147 99 D HN 0.160 nan 8.370 nan 0.000 0.450 100 S N -1.348 114.404 115.700 0.086 0.000 2.423 100 S HA 0.367 4.837 4.470 -0.000 0.000 0.243 100 S C 0.979 175.629 174.600 0.083 0.000 0.939 100 S CA -0.249 57.996 58.200 0.075 0.000 1.552 100 S CB 1.085 64.329 63.200 0.075 0.000 1.245 100 S HN 0.653 nan 8.310 nan 0.000 0.635 101 G N 1.949 110.815 108.800 0.110 0.000 2.247 101 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.111 101 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.111 101 G C -0.183 174.852 174.900 0.226 0.000 1.045 101 G CA -0.009 45.170 45.100 0.132 0.000 0.715 101 G HN 0.905 nan 8.290 nan 0.000 0.485 102 H N -0.641 118.518 119.070 0.148 0.000 3.299 102 H HA -0.160 4.396 4.556 -0.000 0.000 0.284 102 H C 0.717 176.208 175.328 0.271 0.000 0.780 102 H CA 1.796 57.986 56.048 0.237 0.000 0.870 102 H CB -0.012 29.875 29.762 0.208 0.000 1.479 102 H HN 0.823 nan 8.280 nan 0.000 0.308 103 R N 2.786 123.334 120.500 0.080 0.000 3.139 103 R HA 0.485 4.825 4.340 -0.000 0.000 0.218 103 R C -0.282 176.153 176.300 0.225 0.000 1.637 103 R CA -0.908 55.258 56.100 0.110 0.000 0.971 103 R CB 0.923 31.201 30.300 -0.036 0.000 2.211 103 R HN 0.605 nan 8.270 nan 0.000 0.535 104 H N 0.226 119.231 119.070 -0.108 0.000 2.589 104 H HA 0.272 4.828 4.556 -0.000 0.000 0.335 104 H C -1.112 174.073 175.328 -0.238 0.000 1.019 104 H CA -0.520 55.491 56.048 -0.062 0.000 1.213 104 H CB 1.145 30.888 29.762 -0.032 0.000 1.472 104 H HN 0.305 nan 8.280 nan 0.000 0.508 105 Y N 1.297 121.507 120.300 -0.149 0.000 2.419 105 Y HA 0.309 4.859 4.550 -0.000 0.000 0.328 105 Y C 0.457 176.235 175.900 -0.205 0.000 1.162 105 Y CA -0.475 57.498 58.100 -0.212 0.000 1.174 105 Y CB 1.995 40.260 38.460 -0.325 0.000 1.228 105 Y HN 0.467 nan 8.280 nan 0.000 0.473 106 T N 4.324 118.832 114.554 -0.078 0.000 3.143 106 T HA 0.466 4.816 4.350 -0.000 0.000 0.312 106 T C -1.145 173.504 174.700 -0.084 0.000 0.986 106 T CA -0.553 61.502 62.100 -0.075 0.000 1.024 106 T CB 0.592 69.423 68.868 -0.063 0.000 1.030 106 T HN 0.251 nan 8.240 nan 0.000 0.448 107 I N 2.692 123.219 120.570 -0.071 0.000 2.404 107 I HA 0.754 4.924 4.170 -0.000 0.000 0.293 107 I C 0.328 176.426 176.117 -0.032 0.000 0.992 107 I CA -0.880 60.386 61.300 -0.057 0.000 1.149 107 I CB 1.285 39.259 38.000 -0.045 0.000 1.315 107 I HN 0.737 nan 8.210 nan 0.000 0.446 108 A N 5.014 127.823 122.820 -0.019 0.000 2.330 108 A HA 0.982 5.302 4.320 -0.000 0.000 0.329 108 A C -0.646 176.939 177.584 0.001 0.000 1.135 108 A CA -0.577 51.453 52.037 -0.011 0.000 0.817 108 A CB 1.801 20.799 19.000 -0.005 0.000 1.269 108 A HN 0.881 nan 8.150 nan 0.000 0.469 109 A N 0.643 123.458 122.820 -0.008 0.000 2.429 109 A HA 0.579 4.899 4.320 -0.000 0.000 0.289 109 A C -1.451 176.140 177.584 0.012 0.000 1.043 109 A CA -0.335 51.704 52.037 0.003 0.000 0.722 109 A CB 0.976 19.939 19.000 -0.062 0.000 1.243 109 A HN 1.664 nan 8.150 nan 0.000 0.415 110 L N 3.730 124.995 121.223 0.070 0.000 2.272 110 L HA 0.672 5.012 4.340 -0.000 0.000 0.289 110 L C -1.037 175.924 176.870 0.151 0.000 1.032 110 L CA -0.237 54.654 54.840 0.087 0.000 0.810 110 L CB 0.697 42.810 42.059 0.090 0.000 1.205 110 L HN 0.617 nan 8.230 nan 0.000 0.422 111 L N 4.517 125.839 121.223 0.165 0.000 2.307 111 L HA 0.675 5.015 4.340 -0.000 0.000 0.282 111 L C 0.165 177.388 176.870 0.587 0.000 1.051 111 L CA -0.361 54.692 54.840 0.354 0.000 0.804 111 L CB 1.560 43.729 42.059 0.184 0.000 1.197 111 L HN 0.692 nan 8.230 nan 0.000 0.431 112 S N 1.548 117.589 115.700 0.567 0.000 2.565 112 S HA 0.420 4.890 4.470 -0.000 0.000 0.269 112 S C -2.174 172.283 174.600 -0.238 0.000 1.153 112 S CA -0.755 57.517 58.200 0.120 0.000 0.835 112 S CB 2.219 65.469 63.200 0.084 0.000 1.122 112 S HN 0.309 nan 8.310 nan 0.000 0.462 113 P HA -0.021 nan 4.420 nan 0.000 0.215 113 P C -0.037 177.049 177.300 -0.357 0.000 1.153 113 P CA 1.415 64.032 63.100 -0.805 0.000 0.853 113 P CB 0.068 31.421 31.700 -0.578 0.000 0.788 114 Y N -0.983 119.241 120.300 -0.127 0.000 2.720 114 Y HA 0.376 4.926 4.550 -0.000 0.000 0.277 114 Y C 0.254 176.146 175.900 -0.012 0.000 1.144 114 Y CA -0.197 57.836 58.100 -0.111 0.000 1.221 114 Y CB 0.102 38.423 38.460 -0.232 0.000 1.163 114 Y HN -0.095 nan 8.280 nan 0.000 0.537 115 S N -0.692 115.166 115.700 0.264 0.000 2.596 115 S HA 0.429 4.899 4.470 -0.000 0.000 0.305 115 S C -1.279 173.442 174.600 0.203 0.000 1.086 115 S CA -0.995 57.338 58.200 0.222 0.000 0.909 115 S CB -0.282 62.968 63.200 0.083 0.000 1.106 115 S HN 0.251 nan 8.310 nan 0.000 0.450 116 Y N 0.447 120.773 120.300 0.044 0.000 2.650 116 Y HA 0.948 5.498 4.550 0.000 0.000 0.331 116 Y C -0.592 175.310 175.900 0.003 0.000 1.082 116 Y CA -1.286 56.822 58.100 0.014 0.000 1.171 116 Y CB 1.346 39.773 38.460 -0.055 0.000 1.326 116 Y HN 0.740 nan 8.280 nan 0.000 0.513 117 S N 0.282 116.165 115.700 0.306 0.000 2.603 117 S HA 0.603 5.073 4.470 -0.000 0.000 0.274 117 S C -1.347 173.379 174.600 0.209 0.000 1.168 117 S CA -0.868 57.429 58.200 0.162 0.000 0.963 117 S CB 1.647 64.898 63.200 0.084 0.000 1.078 117 S HN 0.767 nan 8.310 nan 0.000 0.477 118 T N 1.816 116.482 114.554 0.187 0.000 2.908 118 T HA 0.861 5.211 4.350 -0.000 0.000 0.290 118 T C -0.490 174.259 174.700 0.083 0.000 1.034 118 T CA -0.723 61.461 62.100 0.139 0.000 1.010 118 T CB 1.952 70.923 68.868 0.171 0.000 1.068 118 T HN 0.636 nan 8.240 nan 0.000 0.481 119 T N 0.020 114.603 114.554 0.049 0.000 2.942 119 T HA 0.690 5.040 4.350 -0.000 0.000 0.327 119 T C -1.621 173.074 174.700 -0.009 0.000 1.360 119 T CA -0.462 61.652 62.100 0.022 0.000 1.055 119 T CB 1.170 70.048 68.868 0.016 0.000 1.261 119 T HN 0.913 nan 8.240 nan 0.000 0.485 120 A N 2.256 125.057 122.820 -0.031 0.000 2.322 120 A HA 0.889 5.209 4.320 -0.000 0.000 0.327 120 A C -0.834 176.702 177.584 -0.080 0.000 1.134 120 A CA -0.694 51.297 52.037 -0.077 0.000 0.831 120 A CB 1.760 20.693 19.000 -0.113 0.000 1.288 120 A HN 1.062 nan 8.150 nan 0.000 0.472 121 V N 1.748 121.594 119.914 -0.113 0.000 2.443 121 V HA 0.188 4.308 4.120 -0.000 0.000 0.272 121 V C -0.546 175.443 176.094 -0.175 0.000 1.002 121 V CA -0.447 61.788 62.300 -0.109 0.000 0.840 121 V CB 1.072 32.849 31.823 -0.076 0.000 1.042 121 V HN 0.613 nan 8.190 nan 0.000 0.446 122 V N 4.746 124.529 119.914 -0.218 0.000 2.397 122 V HA 0.244 4.364 4.120 -0.000 0.000 0.262 122 V C 0.907 176.870 176.094 -0.219 0.000 1.047 122 V CA 0.303 62.403 62.300 -0.334 0.000 1.003 122 V CB 0.798 32.414 31.823 -0.345 0.000 1.037 122 V HN 0.962 nan 8.190 nan 0.000 0.480 123 S N 4.458 120.039 115.700 -0.198 0.000 2.745 123 S HA 0.630 5.100 4.470 -0.000 0.000 0.292 123 S C -0.426 174.114 174.600 -0.101 0.000 1.133 123 S CA -1.004 57.132 58.200 -0.106 0.000 0.998 123 S CB 1.518 64.692 63.200 -0.043 0.000 1.087 123 S HN 0.631 nan 8.310 nan 0.000 0.551 124 N N 1.340 119.982 118.700 -0.096 0.000 2.461 124 N HA 0.447 5.187 4.740 -0.000 0.000 0.284 124 N C -1.823 173.597 175.510 -0.151 0.000 1.049 124 N CA -1.521 51.466 53.050 -0.105 0.000 0.889 124 N CB 1.956 40.402 38.487 -0.067 0.000 1.365 124 N HN 0.425 nan 8.380 nan 0.000 0.499 125 P HA -0.129 nan 4.420 nan 0.000 0.215 125 P C -0.196 177.030 177.300 -0.124 0.000 1.157 125 P CA 1.128 64.067 63.100 -0.270 0.000 0.859 125 P CB 0.445 31.915 31.700 -0.383 0.000 0.786 126 Q N 0.561 120.311 119.800 -0.083 0.000 2.357 126 Q HA 0.556 4.896 4.340 -0.000 0.000 0.266 126 Q C -0.808 175.171 176.000 -0.034 0.000 1.021 126 Q CA -0.513 55.264 55.803 -0.044 0.000 0.784 126 Q CB 0.364 29.088 28.738 -0.023 0.000 1.243 126 Q HN 0.119 nan 8.270 nan 0.000 0.465 127 N N 0.000 118.680 118.700 -0.033 0.000 1.763 127 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 127 N CA 0.000 53.035 53.050 -0.026 0.000 0.885 127 N CB 0.000 38.472 38.487 -0.025 0.000 1.341 127 N HN 0.000 nan 8.380 nan 0.000 0.667