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 1wbi_1_B DATA FIRST_RESID 2 DATA SEQUENCE RKcSLTGEWD NDLGSIMTIG AVNDNGEFDG TYITAVADNP GNITLSPLLG DATA SEQUENCE IQHKRASQPT FGFTVHWNFS ESTSVFVGQc FVDRSGKEVL KTKWLQRLAV DATA SEQUENCE DDISDDWIAT RVGNNDFTRQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.308 176.300 0.014 0.000 0.893 2 R CA 0.000 56.104 56.100 0.007 0.000 0.921 2 R CB 0.000 30.307 30.300 0.012 0.000 0.687 3 K N 0.826 121.241 120.400 0.024 0.000 2.436 3 K HA 0.073 4.394 4.320 0.001 0.000 0.275 3 K C 0.398 177.032 176.600 0.056 0.000 0.999 3 K CA 0.327 56.640 56.287 0.044 0.000 0.980 3 K CB 0.479 33.010 32.500 0.052 0.000 0.919 3 K HN 0.869 nan 8.250 nan 0.000 0.484 4 c N 1.118 119.772 118.600 0.090 0.000 4.358 4 c HA -0.157 4.413 4.570 0.001 0.000 0.287 4 c C 0.913 175.017 174.090 0.023 0.000 1.414 4 c CA 0.884 57.257 56.329 0.075 0.000 1.949 4 c CB -2.568 39.973 42.510 0.050 0.000 1.274 4 c HN 0.801 nan 8.230 nan 0.000 0.793 5 S N -0.493 115.222 115.700 0.026 0.000 2.499 5 S HA 0.528 4.998 4.470 0.001 0.000 0.275 5 S C 0.933 175.524 174.600 -0.014 0.000 1.257 5 S CA -0.629 57.561 58.200 -0.016 0.000 1.050 5 S CB 0.432 63.625 63.200 -0.013 0.000 0.937 5 S HN 0.456 nan 8.310 nan 0.000 0.490 6 L N 3.864 124.986 121.223 -0.168 0.000 2.376 6 L HA 0.008 4.349 4.340 0.001 0.000 0.219 6 L C 1.263 178.104 176.870 -0.049 0.000 1.133 6 L CA 0.296 54.990 54.840 -0.244 0.000 0.816 6 L CB -0.788 40.770 42.059 -0.835 0.000 0.933 6 L HN 0.590 nan 8.230 nan 0.000 0.449 7 T N 0.932 115.421 114.554 -0.109 0.000 2.891 7 T HA 0.335 4.685 4.350 0.001 0.000 0.296 7 T C 0.595 175.269 174.700 -0.043 0.000 1.025 7 T CA 0.924 62.977 62.100 -0.077 0.000 1.149 7 T CB 0.485 69.313 68.868 -0.066 0.000 1.007 7 T HN 0.642 nan 8.240 nan 0.000 0.528 8 G N 3.178 111.940 108.800 -0.064 0.000 2.293 8 G HA2 0.190 4.151 3.960 0.001 0.000 0.282 8 G HA3 0.190 4.151 3.960 0.001 0.000 0.282 8 G C -1.925 172.870 174.900 -0.175 0.000 1.299 8 G CA -1.006 43.994 45.100 -0.166 0.000 1.018 8 G HN 0.579 nan 8.290 nan 0.000 0.478 9 E N -0.539 119.452 120.200 -0.348 0.000 2.176 9 E HA 0.690 5.041 4.350 0.001 0.000 0.267 9 E C -1.167 175.182 176.600 -0.419 0.000 0.893 9 E CA -0.218 56.040 56.400 -0.237 0.000 0.761 9 E CB 1.351 30.951 29.700 -0.166 0.000 1.133 9 E HN 0.544 nan 8.360 nan 0.000 0.409 10 W N 1.490 122.749 121.300 -0.069 0.000 2.882 10 W HA 0.467 5.128 4.660 0.001 0.000 0.345 10 W C -0.743 175.824 176.519 0.080 0.000 1.125 10 W CA -0.667 56.692 57.345 0.024 0.000 1.167 10 W CB 1.410 30.893 29.460 0.039 0.000 1.431 10 W HN 0.420 nan 8.180 nan 0.000 0.543 11 D N 0.049 120.668 120.400 0.365 0.000 2.523 11 D HA 0.518 5.159 4.640 0.001 0.000 0.236 11 D C -0.648 175.730 176.300 0.129 0.000 1.094 11 D CA -0.823 53.303 54.000 0.210 0.000 0.942 11 D CB 1.075 41.921 40.800 0.077 0.000 1.447 11 D HN 0.284 nan 8.370 nan 0.000 0.479 12 N N -1.361 117.266 118.700 -0.122 0.000 2.619 12 N HA 0.200 4.940 4.740 0.001 0.000 0.294 12 N C 0.394 175.828 175.510 -0.126 0.000 1.279 12 N CA -0.672 52.173 53.050 -0.342 0.000 0.867 12 N CB 0.592 38.494 38.487 -0.976 0.000 1.329 12 N HN 0.471 nan 8.380 nan 0.000 0.557 13 D N -0.404 119.937 120.400 -0.097 0.000 2.263 13 D HA -0.145 4.495 4.640 0.001 0.000 0.208 13 D C 1.164 177.469 176.300 0.007 0.000 0.971 13 D CA 0.910 54.902 54.000 -0.013 0.000 0.867 13 D CB -0.039 40.773 40.800 0.020 0.000 0.929 13 D HN 0.481 nan 8.370 nan 0.000 0.492 14 L N -0.566 120.661 121.223 0.006 0.000 2.558 14 L HA 0.234 4.575 4.340 0.001 0.000 0.225 14 L C 1.852 178.733 176.870 0.019 0.000 1.128 14 L CA 0.568 55.426 54.840 0.031 0.000 0.868 14 L CB 0.061 42.157 42.059 0.063 0.000 1.006 14 L HN 0.293 nan 8.230 nan 0.000 0.454 15 G N -0.770 108.030 108.800 0.000 0.000 2.176 15 G HA2 -0.249 3.712 3.960 0.001 0.000 0.232 15 G HA3 -0.249 3.712 3.960 0.001 0.000 0.232 15 G C 0.333 175.232 174.900 -0.002 0.000 0.986 15 G CA 0.137 45.238 45.100 0.002 0.000 0.643 15 G HN 0.272 nan 8.290 nan 0.000 0.522 16 S N 0.090 115.789 115.700 -0.002 0.000 2.572 16 S HA 0.591 5.061 4.470 0.001 0.000 0.279 16 S C 0.416 174.959 174.600 -0.095 0.000 1.341 16 S CA 0.269 58.454 58.200 -0.026 0.000 1.043 16 S CB 1.070 64.302 63.200 0.053 0.000 0.887 16 S HN 0.424 nan 8.310 nan 0.000 0.516 17 I N 2.453 122.926 120.570 -0.161 0.000 2.465 17 I HA 0.450 4.621 4.170 0.001 0.000 0.291 17 I C -0.357 175.608 176.117 -0.254 0.000 1.014 17 I CA -0.264 60.965 61.300 -0.118 0.000 1.093 17 I CB 1.678 39.647 38.000 -0.052 0.000 1.267 17 I HN 0.489 nan 8.210 nan 0.000 0.431 18 M N 5.441 124.956 119.600 -0.141 0.000 2.395 18 M HA 0.539 5.020 4.480 0.001 0.000 0.307 18 M C -1.418 174.868 176.300 -0.023 0.000 1.091 18 M CA -0.034 55.159 55.300 -0.177 0.000 0.919 18 M CB 2.074 34.538 32.600 -0.226 0.000 1.662 18 M HN 0.508 nan 8.290 nan 0.000 0.440 19 T N 5.710 120.236 114.554 -0.046 0.000 2.807 19 T HA 0.633 4.984 4.350 0.001 0.000 0.279 19 T C -0.630 174.032 174.700 -0.063 0.000 0.993 19 T CA -0.465 61.620 62.100 -0.026 0.000 0.970 19 T CB 1.051 69.902 68.868 -0.028 0.000 0.950 19 T HN 0.573 nan 8.240 nan 0.000 0.441 20 I N 1.996 122.525 120.570 -0.069 0.000 2.474 20 I HA 0.547 4.717 4.170 0.001 0.000 0.294 20 I C 1.077 177.148 176.117 -0.077 0.000 1.005 20 I CA -0.806 60.413 61.300 -0.134 0.000 1.113 20 I CB 1.928 39.717 38.000 -0.351 0.000 1.289 20 I HN 0.743 nan 8.210 nan 0.000 0.436 21 G N 3.353 112.137 108.800 -0.026 0.000 2.494 21 G HA2 0.570 4.530 3.960 0.001 0.000 0.270 21 G HA3 0.570 4.530 3.960 0.001 0.000 0.270 21 G C -0.164 174.733 174.900 -0.005 0.000 1.423 21 G CA -0.422 44.675 45.100 -0.006 0.000 1.055 21 G HN 0.750 nan 8.290 nan 0.000 0.536 22 A N -1.458 121.368 122.820 0.010 0.000 2.462 22 A HA 0.481 4.802 4.320 0.001 0.000 0.243 22 A C -0.041 177.573 177.584 0.050 0.000 1.076 22 A CA -0.155 51.890 52.037 0.012 0.000 0.773 22 A CB 0.436 19.441 19.000 0.009 0.000 1.010 22 A HN 0.713 nan 8.150 nan 0.000 0.493 23 V N 4.329 124.268 119.914 0.043 0.000 2.383 23 V HA 0.207 4.327 4.120 0.001 0.000 0.275 23 V C 0.441 176.572 176.094 0.061 0.000 1.036 23 V CA -0.733 61.621 62.300 0.091 0.000 0.889 23 V CB 0.774 32.636 31.823 0.065 0.000 0.985 23 V HN 1.094 nan 8.190 nan 0.000 0.459 24 N N 3.272 122.009 118.700 0.062 0.000 2.366 24 N HA 0.108 4.849 4.740 0.001 0.000 0.277 24 N C 0.561 176.087 175.510 0.027 0.000 1.275 24 N CA -0.457 52.612 53.050 0.032 0.000 0.964 24 N CB 0.347 38.845 38.487 0.018 0.000 1.167 24 N HN 0.424 nan 8.380 nan 0.000 0.568 25 D N -1.148 119.261 120.400 0.015 0.000 2.264 25 D HA -0.090 4.551 4.640 0.001 0.000 0.208 25 D C 0.459 176.766 176.300 0.011 0.000 0.966 25 D CA 1.128 55.136 54.000 0.013 0.000 0.864 25 D CB -0.410 40.395 40.800 0.008 0.000 0.933 25 D HN 0.631 nan 8.370 nan 0.000 0.499 26 N N -0.810 117.892 118.700 0.004 0.000 2.336 26 N HA 0.165 4.906 4.740 0.001 0.000 0.189 26 N C 1.032 176.536 175.510 -0.011 0.000 1.113 26 N CA 0.353 53.397 53.050 -0.009 0.000 0.858 26 N CB 0.975 39.450 38.487 -0.020 0.000 0.970 26 N HN 0.114 nan 8.380 nan 0.000 0.471 27 G N 1.134 109.947 108.800 0.022 0.000 2.175 27 G HA2 -0.257 3.703 3.960 0.001 0.000 0.244 27 G HA3 -0.257 3.703 3.960 0.001 0.000 0.244 27 G C -0.282 174.682 174.900 0.106 0.000 0.982 27 G CA -0.312 44.828 45.100 0.066 0.000 0.641 27 G HN 0.359 nan 8.290 nan 0.000 0.527 28 E N -0.223 119.994 120.200 0.029 0.000 2.354 28 E HA 0.589 4.940 4.350 0.001 0.000 0.269 28 E C 0.051 176.674 176.600 0.038 0.000 1.036 28 E CA -0.009 56.351 56.400 -0.067 0.000 0.876 28 E CB 0.586 30.233 29.700 -0.089 0.000 1.009 28 E HN 0.657 nan 8.360 nan 0.000 0.416 29 F N -0.644 119.284 119.950 -0.036 0.000 2.645 29 F HA 0.483 5.010 4.527 0.001 0.000 0.310 29 F C -1.138 174.625 175.800 -0.063 0.000 1.102 29 F CA -1.433 56.534 58.000 -0.056 0.000 0.952 29 F CB 1.112 40.063 39.000 -0.082 0.000 1.326 29 F HN 0.320 nan 8.300 nan 0.000 0.456 30 D N -0.129 120.363 120.400 0.153 0.000 2.525 30 D HA 0.881 5.522 4.640 0.001 0.000 0.249 30 D C -0.177 176.193 176.300 0.116 0.000 1.072 30 D CA -0.765 53.281 54.000 0.076 0.000 1.067 30 D CB 1.592 42.395 40.800 0.006 0.000 1.282 30 D HN 1.123 nan 8.370 nan 0.000 0.587 31 G N -1.772 107.050 108.800 0.037 0.000 2.340 31 G HA2 0.555 4.515 3.960 0.001 0.000 0.299 31 G HA3 0.555 4.515 3.960 0.001 0.000 0.299 31 G C -1.351 173.548 174.900 -0.002 0.000 1.291 31 G CA -0.294 44.805 45.100 -0.001 0.000 0.841 31 G HN 1.053 nan 8.290 nan 0.000 0.500 32 T N -2.729 111.827 114.554 0.002 0.000 2.906 32 T HA 0.739 5.090 4.350 0.001 0.000 0.295 32 T C -1.625 173.135 174.700 0.101 0.000 1.061 32 T CA -0.747 61.385 62.100 0.054 0.000 1.000 32 T CB 2.369 71.266 68.868 0.049 0.000 1.103 32 T HN 1.020 nan 8.240 nan 0.000 0.486 33 Y N 0.945 121.264 120.300 0.031 0.000 2.386 33 Y HA 0.644 5.195 4.550 0.001 0.000 0.334 33 Y C -1.274 174.756 175.900 0.217 0.000 1.002 33 Y CA -1.252 56.908 58.100 0.100 0.000 1.068 33 Y CB 1.546 40.040 38.460 0.057 0.000 1.203 33 Y HN 0.743 nan 8.280 nan 0.000 0.443 34 I N 5.403 126.076 120.570 0.172 0.000 2.371 34 I HA 0.187 4.358 4.170 0.001 0.000 0.282 34 I C 0.112 176.375 176.117 0.242 0.000 1.031 34 I CA -0.520 60.916 61.300 0.226 0.000 1.180 34 I CB 1.553 39.603 38.000 0.083 0.000 1.336 34 I HN 0.548 nan 8.210 nan 0.000 0.467 35 T N 4.033 118.881 114.554 0.490 0.000 2.907 35 T HA 0.317 4.667 4.350 0.001 0.000 0.298 35 T C 1.149 175.933 174.700 0.141 0.000 1.017 35 T CA -0.021 62.313 62.100 0.389 0.000 1.118 35 T CB 1.264 70.337 68.868 0.341 0.000 0.948 35 T HN 0.706 nan 8.240 nan 0.000 0.531 36 A N 4.101 126.980 122.820 0.099 0.000 2.123 36 A HA 0.391 4.712 4.320 0.001 0.000 0.214 36 A C 0.810 178.396 177.584 0.003 0.000 1.152 36 A CA 0.893 52.950 52.037 0.034 0.000 0.728 36 A CB -0.220 18.798 19.000 0.031 0.000 0.814 36 A HN 1.037 nan 8.150 nan 0.000 0.464 37 V N -5.387 114.526 119.914 -0.001 0.000 3.007 37 V HA 0.957 5.077 4.120 0.001 0.000 0.311 37 V C -0.538 175.504 176.094 -0.088 0.000 1.120 37 V CA -0.517 61.761 62.300 -0.037 0.000 0.980 37 V CB 1.117 32.928 31.823 -0.019 0.000 1.033 37 V HN 1.109 nan 8.190 nan 0.000 0.429 38 A N 1.180 123.947 122.820 -0.088 0.000 2.564 38 A HA 0.631 4.952 4.320 0.001 0.000 0.291 38 A C 0.152 177.696 177.584 -0.067 0.000 1.102 38 A CA 0.033 52.009 52.037 -0.102 0.000 0.660 38 A CB 1.113 20.103 19.000 -0.017 0.000 1.283 38 A HN 0.768 nan 8.150 nan 0.000 0.430 39 D N 0.515 120.874 120.400 -0.068 0.000 2.123 39 D HA -0.087 4.553 4.640 0.001 0.000 0.196 39 D C -0.208 176.082 176.300 -0.017 0.000 0.992 39 D CA 1.428 55.402 54.000 -0.042 0.000 0.833 39 D CB 0.130 40.899 40.800 -0.051 0.000 0.954 39 D HN 0.460 nan 8.370 nan 0.000 0.455 40 N N 0.500 119.205 118.700 0.008 0.000 2.746 40 N HA 0.127 4.868 4.740 0.001 0.000 0.250 40 N C -2.050 173.437 175.510 -0.038 0.000 1.146 40 N CA -0.972 52.080 53.050 0.002 0.000 0.828 40 N CB 2.329 40.834 38.487 0.030 0.000 1.158 40 N HN 0.023 nan 8.380 nan 0.000 0.519 41 P HA -0.060 nan 4.420 nan 0.000 0.222 41 P C 1.411 178.630 177.300 -0.136 0.000 1.147 41 P CA 0.785 63.819 63.100 -0.111 0.000 0.790 41 P CB 0.309 31.964 31.700 -0.074 0.000 0.780 42 G N 0.182 108.927 108.800 -0.092 0.000 2.498 42 G HA2 -0.205 3.755 3.960 0.001 0.000 0.219 42 G HA3 -0.205 3.755 3.960 0.001 0.000 0.219 42 G C 1.360 176.191 174.900 -0.115 0.000 1.119 42 G CA 0.379 45.428 45.100 -0.085 0.000 0.766 42 G HN 0.248 nan 8.290 nan 0.000 0.552 43 N N -0.014 118.594 118.700 -0.153 0.000 2.280 43 N HA 0.150 4.891 4.740 0.001 0.000 0.192 43 N C 0.622 175.811 175.510 -0.535 0.000 1.109 43 N CA -0.251 52.695 53.050 -0.172 0.000 0.855 43 N CB 0.405 38.896 38.487 0.007 0.000 0.974 43 N HN 0.272 nan 8.380 nan 0.000 0.482 44 I N 1.634 121.738 120.570 -0.778 0.000 2.752 44 I HA -0.091 4.080 4.170 0.001 0.000 0.289 44 I C 0.757 176.514 176.117 -0.599 0.000 1.197 44 I CA 0.558 61.117 61.300 -1.234 0.000 1.432 44 I CB 0.247 37.864 38.000 -0.639 0.000 1.359 44 I HN 0.076 nan 8.210 nan 0.000 0.571 45 T N 4.256 118.561 114.554 -0.415 0.000 2.906 45 T HA 0.449 4.800 4.350 0.001 0.000 0.295 45 T C -0.429 174.412 174.700 0.235 0.000 1.075 45 T CA -1.014 61.104 62.100 0.031 0.000 1.005 45 T CB 1.468 70.431 68.868 0.158 0.000 1.136 45 T HN 0.475 nan 8.240 nan 0.000 0.498 46 L N 2.236 123.571 121.223 0.187 0.000 2.601 46 L HA 0.372 4.712 4.340 0.001 0.000 0.277 46 L C -0.334 176.700 176.870 0.273 0.000 1.219 46 L CA 0.667 55.638 54.840 0.219 0.000 0.915 46 L CB 0.187 42.325 42.059 0.132 0.000 1.160 46 L HN 0.864 nan 8.230 nan 0.000 0.494 47 S N 5.952 121.836 115.700 0.306 0.000 2.542 47 S HA 0.616 5.086 4.470 0.001 0.000 0.293 47 S C -2.615 172.054 174.600 0.115 0.000 1.089 47 S CA -0.985 57.360 58.200 0.242 0.000 0.961 47 S CB 2.052 65.430 63.200 0.297 0.000 1.062 47 S HN 0.549 nan 8.310 nan 0.000 0.483 48 P HA 0.506 nan 4.420 nan 0.000 0.281 48 P C -1.342 175.935 177.300 -0.038 0.000 1.249 48 P CA -0.631 62.477 63.100 0.013 0.000 0.810 48 P CB 0.614 32.309 31.700 -0.008 0.000 1.008 49 L N 0.884 122.089 121.223 -0.030 0.000 2.350 49 L HA 0.893 5.234 4.340 0.001 0.000 0.260 49 L C -1.432 175.421 176.870 -0.029 0.000 1.015 49 L CA -1.128 53.698 54.840 -0.024 0.000 0.821 49 L CB 1.654 43.695 42.059 -0.030 0.000 1.370 49 L HN 0.150 nan 8.230 nan 0.000 0.416 50 L N 0.725 121.930 121.223 -0.030 0.000 2.493 50 L HA 1.014 5.354 4.340 0.001 0.000 0.265 50 L C -0.221 176.513 176.870 -0.226 0.000 0.954 50 L CA 0.514 55.268 54.840 -0.145 0.000 0.844 50 L CB 1.737 43.725 42.059 -0.118 0.000 1.302 50 L HN 1.101 nan 8.230 nan 0.000 0.405 51 G N 3.812 112.184 108.800 -0.713 0.000 2.619 51 G HA2 0.689 4.650 3.960 0.001 0.000 0.305 51 G HA3 0.689 4.650 3.960 0.001 0.000 0.305 51 G C -1.848 172.417 174.900 -1.058 0.000 1.330 51 G CA -0.532 44.129 45.100 -0.731 0.000 0.789 51 G HN 0.534 nan 8.290 nan 0.000 0.487 52 I N 0.436 120.736 120.570 -0.449 0.000 2.607 52 I HA 0.384 4.555 4.170 0.001 0.000 0.290 52 I C -0.513 175.754 176.117 0.249 0.000 1.129 52 I CA -0.812 60.409 61.300 -0.131 0.000 1.042 52 I CB 2.419 40.354 38.000 -0.110 0.000 1.242 52 I HN 0.756 nan 8.210 nan 0.000 0.421 53 Q N 4.466 124.473 119.800 0.345 0.000 2.351 53 Q HA 0.526 4.866 4.340 0.001 0.000 0.273 53 Q C -0.993 175.065 176.000 0.097 0.000 1.077 53 Q CA -0.915 55.075 55.803 0.312 0.000 0.843 53 Q CB 1.921 30.834 28.738 0.292 0.000 1.367 53 Q HN 0.517 nan 8.270 nan 0.000 0.449 54 H N 1.254 120.410 119.070 0.142 0.000 2.707 54 H HA 0.101 4.658 4.556 0.001 0.000 0.359 54 H C 0.188 175.558 175.328 0.070 0.000 1.113 54 H CA 0.054 56.152 56.048 0.083 0.000 1.422 54 H CB 1.268 31.065 29.762 0.058 0.000 1.443 54 H HN 0.627 nan 8.280 nan 0.000 0.591 55 K N 2.300 122.788 120.400 0.147 0.000 2.262 55 K HA -0.011 4.310 4.320 0.001 0.000 0.200 55 K C 2.081 178.729 176.600 0.080 0.000 1.058 55 K CA 0.121 56.463 56.287 0.091 0.000 0.974 55 K CB 0.188 32.725 32.500 0.061 0.000 0.910 55 K HN 0.506 nan 8.250 nan 0.000 0.484 56 R N 1.486 122.038 120.500 0.086 0.000 2.070 56 R HA 0.005 4.346 4.340 0.001 0.000 0.233 56 R C 0.612 176.942 176.300 0.050 0.000 1.137 56 R CA 1.055 57.191 56.100 0.060 0.000 0.945 56 R CB -0.267 30.068 30.300 0.057 0.000 0.845 56 R HN 0.066 nan 8.270 nan 0.000 0.430 57 A N 0.419 123.271 122.820 0.053 0.000 2.561 57 A HA 0.021 4.342 4.320 0.001 0.000 0.234 57 A C 0.986 178.588 177.584 0.031 0.000 1.055 57 A CA 0.445 52.499 52.037 0.029 0.000 0.756 57 A CB 0.515 19.518 19.000 0.006 0.000 0.986 57 A HN 0.528 nan 8.150 nan 0.000 0.505 58 S N 0.668 116.383 115.700 0.026 0.000 2.428 58 S HA -0.050 4.420 4.470 0.001 0.000 0.230 58 S C 0.743 175.357 174.600 0.023 0.000 1.014 58 S CA 1.248 59.467 58.200 0.031 0.000 0.957 58 S CB -0.061 63.163 63.200 0.039 0.000 0.784 58 S HN 0.745 nan 8.310 nan 0.000 0.499 59 Q N 1.306 121.103 119.800 -0.006 0.000 2.965 59 Q HA 0.274 4.615 4.340 0.001 0.000 0.288 59 Q C -2.800 173.130 176.000 -0.117 0.000 0.974 59 Q CA -1.749 54.004 55.803 -0.084 0.000 0.849 59 Q CB 1.505 30.179 28.738 -0.107 0.000 1.280 59 Q HN 0.275 nan 8.270 nan 0.000 0.441 60 P HA 0.022 nan 4.420 nan 0.000 0.278 60 P C 0.100 177.447 177.300 0.078 0.000 1.238 60 P CA -0.018 63.108 63.100 0.044 0.000 0.794 60 P CB 1.184 32.966 31.700 0.136 0.000 0.955 61 T N 0.031 114.625 114.554 0.066 0.000 2.849 61 T HA 0.658 5.008 4.350 0.001 0.000 0.284 61 T C -0.107 174.774 174.700 0.302 0.000 1.004 61 T CA -0.244 61.895 62.100 0.065 0.000 1.021 61 T CB 0.100 68.948 68.868 -0.034 0.000 1.013 61 T HN 0.479 nan 8.240 nan 0.000 0.527 62 F N -2.377 117.649 119.950 0.127 0.000 2.773 62 F HA 0.799 5.327 4.527 0.001 0.000 0.314 62 F C -0.598 175.295 175.800 0.155 0.000 1.160 62 F CA -1.074 57.028 58.000 0.169 0.000 0.920 62 F CB 1.035 40.147 39.000 0.187 0.000 1.323 62 F HN 0.976 nan 8.300 nan 0.000 0.457 63 G N 0.403 109.453 108.800 0.417 0.000 2.704 63 G HA2 0.755 4.715 3.960 0.001 0.000 0.293 63 G HA3 0.755 4.715 3.960 0.001 0.000 0.293 63 G C -2.218 172.939 174.900 0.428 0.000 1.421 63 G CA -0.793 44.451 45.100 0.240 0.000 0.870 63 G HN 1.379 nan 8.290 nan 0.000 0.492 64 F N -1.531 118.561 119.950 0.238 0.000 2.693 64 F HA 0.816 5.344 4.527 0.001 0.000 0.309 64 F C -0.686 175.181 175.800 0.112 0.000 1.129 64 F CA -1.228 56.843 58.000 0.118 0.000 0.948 64 F CB 1.462 40.570 39.000 0.180 0.000 1.315 64 F HN 0.453 nan 8.300 nan 0.000 0.447 65 T N 2.169 116.861 114.554 0.230 0.000 2.797 65 T HA 0.633 4.984 4.350 0.001 0.000 0.279 65 T C -0.910 173.841 174.700 0.085 0.000 0.991 65 T CA -0.632 61.526 62.100 0.097 0.000 0.979 65 T CB 1.677 70.556 68.868 0.018 0.000 0.943 65 T HN 0.578 nan 8.240 nan 0.000 0.444 66 V N 4.228 124.088 119.914 -0.090 0.000 2.370 66 V HA 0.271 4.391 4.120 0.001 0.000 0.283 66 V C 0.168 175.906 176.094 -0.595 0.000 1.023 66 V CA -0.920 61.116 62.300 -0.440 0.000 0.857 66 V CB 1.045 32.280 31.823 -0.979 0.000 0.985 66 V HN 0.848 nan 8.190 nan 0.000 0.443 67 H N 4.989 123.771 119.070 -0.482 0.000 2.820 67 H HA 0.190 4.746 4.556 0.001 0.000 0.278 67 H C -0.926 174.173 175.328 -0.382 0.000 1.142 67 H CA -0.780 55.054 56.048 -0.356 0.000 1.346 67 H CB 0.325 29.985 29.762 -0.170 0.000 1.438 67 H HN 0.680 nan 8.280 nan 0.000 0.473 68 W N 5.291 126.350 121.300 -0.401 0.000 2.308 68 W HA 0.044 4.705 4.660 0.001 0.000 0.324 68 W C 1.092 177.299 176.519 -0.519 0.000 1.387 68 W CA -0.668 56.386 57.345 -0.485 0.000 1.250 68 W CB 0.379 29.378 29.460 -0.769 0.000 1.257 68 W HN 0.580 nan 8.180 nan 0.000 0.554 69 N N 1.946 120.684 118.700 0.063 0.000 2.398 69 N HA 0.002 4.743 4.740 0.001 0.000 0.188 69 N C 0.617 176.238 175.510 0.185 0.000 1.122 69 N CA 0.466 53.628 53.050 0.187 0.000 0.866 69 N CB -0.112 38.558 38.487 0.306 0.000 0.970 69 N HN 0.483 nan 8.380 nan 0.000 0.462 70 F N -1.939 118.088 119.950 0.129 0.000 2.781 70 F HA 0.515 5.043 4.527 0.001 0.000 0.322 70 F C 0.363 176.185 175.800 0.037 0.000 1.108 70 F CA -0.801 57.245 58.000 0.077 0.000 1.179 70 F CB -0.188 38.855 39.000 0.071 0.000 1.072 70 F HN -0.143 nan 8.300 nan 0.000 0.545 71 S N -0.997 114.516 115.700 -0.311 0.000 2.656 71 S HA 0.386 4.857 4.470 0.001 0.000 0.273 71 S C 0.074 174.566 174.600 -0.181 0.000 1.168 71 S CA -0.679 57.394 58.200 -0.211 0.000 0.817 71 S CB 1.496 64.517 63.200 -0.300 0.000 1.146 71 S HN 0.021 nan 8.310 nan 0.000 0.475 72 E N 0.923 121.053 120.200 -0.118 0.000 2.489 72 E HA 0.256 4.607 4.350 0.001 0.000 0.193 72 E C 0.112 176.660 176.600 -0.087 0.000 1.057 72 E CA 0.176 56.521 56.400 -0.091 0.000 0.866 72 E CB 0.105 29.773 29.700 -0.054 0.000 0.916 72 E HN 0.516 nan 8.360 nan 0.000 0.500 73 S N 0.334 115.984 115.700 -0.084 0.000 2.617 73 S HA 0.402 4.873 4.470 0.001 0.000 0.269 73 S C 0.231 174.908 174.600 0.129 0.000 1.292 73 S CA -0.155 58.046 58.200 0.002 0.000 1.010 73 S CB 1.413 64.578 63.200 -0.059 0.000 0.944 73 S HN -0.046 nan 8.310 nan 0.000 0.536 74 T N 1.812 116.445 114.554 0.133 0.000 2.912 74 T HA 0.536 4.887 4.350 0.001 0.000 0.299 74 T C -0.831 173.951 174.700 0.137 0.000 1.052 74 T CA -0.565 61.572 62.100 0.061 0.000 0.996 74 T CB 1.655 70.513 68.868 -0.016 0.000 1.070 74 T HN 0.443 nan 8.240 nan 0.000 0.465 75 S N 1.352 117.113 115.700 0.103 0.000 2.566 75 S HA 0.843 5.314 4.470 0.001 0.000 0.298 75 S C -0.426 174.177 174.600 0.004 0.000 1.083 75 S CA -0.826 57.434 58.200 0.100 0.000 0.978 75 S CB 1.664 65.010 63.200 0.244 0.000 1.073 75 S HN 0.766 nan 8.310 nan 0.000 0.491 76 V N -0.068 119.814 119.914 -0.054 0.000 2.789 76 V HA 0.801 4.921 4.120 0.001 0.000 0.311 76 V C -1.496 174.479 176.094 -0.198 0.000 1.073 76 V CA -0.852 61.412 62.300 -0.060 0.000 0.921 76 V CB 1.153 32.947 31.823 -0.047 0.000 1.009 76 V HN 0.757 nan 8.190 nan 0.000 0.426 77 F N 2.467 122.183 119.950 -0.389 0.000 2.520 77 F HA 0.843 5.370 4.527 0.001 0.000 0.322 77 F C -0.110 175.473 175.800 -0.362 0.000 1.103 77 F CA -0.938 56.836 58.000 -0.378 0.000 0.926 77 F CB 2.384 40.920 39.000 -0.774 0.000 1.154 77 F HN 0.586 nan 8.300 nan 0.000 0.453 78 V N 1.999 121.864 119.914 -0.082 0.000 2.841 78 V HA 0.981 5.102 4.120 0.001 0.000 0.310 78 V C -0.542 175.342 176.094 -0.350 0.000 1.090 78 V CA 0.014 62.168 62.300 -0.243 0.000 0.930 78 V CB 1.769 33.497 31.823 -0.158 0.000 1.014 78 V HN 0.966 nan 8.190 nan 0.000 0.425 79 G N 4.010 112.350 108.800 -0.767 0.000 2.428 79 G HA2 0.494 4.454 3.960 0.001 0.000 0.305 79 G HA3 0.494 4.454 3.960 0.001 0.000 0.305 79 G C -1.776 172.687 174.900 -0.728 0.000 1.260 79 G CA -0.307 44.424 45.100 -0.615 0.000 0.853 79 G HN 0.812 nan 8.290 nan 0.000 0.480 80 Q N -1.263 118.371 119.800 -0.277 0.000 2.359 80 Q HA 0.529 4.870 4.340 0.001 0.000 0.274 80 Q C -1.358 174.626 176.000 -0.027 0.000 1.074 80 Q CA -0.726 54.958 55.803 -0.199 0.000 0.810 80 Q CB 2.572 31.056 28.738 -0.423 0.000 1.342 80 Q HN 0.816 nan 8.270 nan 0.000 0.427 81 c N 4.725 123.322 118.600 -0.004 0.000 2.285 81 c HA 0.678 5.249 4.570 0.001 0.000 0.335 81 c C -1.054 172.901 174.090 -0.225 0.000 1.267 81 c CA -0.317 56.003 56.329 -0.014 0.000 1.762 81 c CB -0.994 41.519 42.510 0.005 0.000 2.365 81 c HN 0.711 nan 8.230 nan 0.000 0.527 82 F N 4.024 124.062 119.950 0.146 0.000 2.492 82 F HA 0.664 5.192 4.527 0.001 0.000 0.327 82 F C 0.232 176.102 175.800 0.117 0.000 1.079 82 F CA -0.523 57.547 58.000 0.116 0.000 0.967 82 F CB 1.775 40.838 39.000 0.105 0.000 1.169 82 F HN 0.378 nan 8.300 nan 0.000 0.472 83 V N 3.263 123.348 119.914 0.286 0.000 2.577 83 V HA 0.424 4.545 4.120 0.001 0.000 0.303 83 V C -1.167 175.024 176.094 0.160 0.000 1.042 83 V CA -0.591 61.824 62.300 0.191 0.000 0.872 83 V CB 1.382 33.285 31.823 0.135 0.000 0.998 83 V HN 0.823 nan 8.190 nan 0.000 0.423 84 D N 5.528 126.005 120.400 0.128 0.000 2.411 84 D HA 0.209 4.850 4.640 0.001 0.000 0.251 84 D C 1.158 177.500 176.300 0.070 0.000 1.201 84 D CA -0.358 53.696 54.000 0.091 0.000 0.996 84 D CB 0.612 41.455 40.800 0.071 0.000 1.101 84 D HN 0.642 nan 8.370 nan 0.000 0.504 85 R N -0.502 120.030 120.500 0.054 0.000 2.237 85 R HA -0.020 4.320 4.340 0.001 0.000 0.219 85 R C 1.170 177.492 176.300 0.037 0.000 1.080 85 R CA 0.677 56.803 56.100 0.043 0.000 0.995 85 R CB -0.513 29.808 30.300 0.035 0.000 0.875 85 R HN 0.229 nan 8.270 nan 0.000 0.462 86 S N -0.043 115.679 115.700 0.037 0.000 2.562 86 S HA 0.143 4.613 4.470 0.001 0.000 0.221 86 S C 1.264 175.884 174.600 0.033 0.000 0.975 86 S CA 0.704 58.923 58.200 0.031 0.000 0.918 86 S CB 0.519 63.736 63.200 0.029 0.000 0.772 86 S HN 0.786 nan 8.310 nan 0.000 0.531 87 G N 1.597 110.423 108.800 0.044 0.000 2.176 87 G HA2 -0.243 3.718 3.960 0.001 0.000 0.232 87 G HA3 -0.243 3.718 3.960 0.001 0.000 0.232 87 G C 0.056 174.988 174.900 0.054 0.000 0.986 87 G CA 0.000 45.127 45.100 0.044 0.000 0.643 87 G HN 0.478 nan 8.290 nan 0.000 0.522 88 K N 1.261 121.700 120.400 0.065 0.000 2.322 88 K HA 0.420 4.740 4.320 0.001 0.000 0.283 88 K C -0.049 176.630 176.600 0.131 0.000 1.042 88 K CA -0.147 56.188 56.287 0.080 0.000 0.958 88 K CB 0.281 32.825 32.500 0.073 0.000 0.984 88 K HN 0.404 nan 8.250 nan 0.000 0.473 89 E N 2.363 122.660 120.200 0.162 0.000 2.216 89 E HA 0.313 4.664 4.350 0.001 0.000 0.279 89 E C -1.163 175.643 176.600 0.344 0.000 0.997 89 E CA -0.881 55.676 56.400 0.263 0.000 0.817 89 E CB 2.073 31.965 29.700 0.319 0.000 1.096 89 E HN 0.214 nan 8.360 nan 0.000 0.393 90 V N 3.913 124.042 119.914 0.358 0.000 2.686 90 V HA 0.278 4.398 4.120 0.001 0.000 0.306 90 V C -0.683 175.629 176.094 0.363 0.000 1.065 90 V CA -0.827 61.698 62.300 0.374 0.000 0.894 90 V CB 1.564 33.571 31.823 0.307 0.000 1.004 90 V HN 0.547 nan 8.190 nan 0.000 0.424 91 L N 5.011 126.421 121.223 0.313 0.000 2.255 91 L HA 0.522 4.863 4.340 0.001 0.000 0.289 91 L C 0.045 177.187 176.870 0.453 0.000 1.046 91 L CA -0.605 54.417 54.840 0.304 0.000 0.816 91 L CB 0.784 42.868 42.059 0.043 0.000 1.197 91 L HN 0.442 nan 8.230 nan 0.000 0.427 92 K N 3.340 124.004 120.400 0.441 0.000 2.262 92 K HA 0.394 4.714 4.320 0.001 0.000 0.282 92 K C 0.119 176.907 176.600 0.312 0.000 1.066 92 K CA -0.195 56.318 56.287 0.378 0.000 0.901 92 K CB 1.577 34.316 32.500 0.399 0.000 1.089 92 K HN 0.684 nan 8.250 nan 0.000 0.476 93 T N 0.015 114.784 114.554 0.359 0.000 2.916 93 T HA 0.615 4.966 4.350 0.001 0.000 0.292 93 T C -0.386 174.456 174.700 0.236 0.000 1.055 93 T CA -0.946 61.348 62.100 0.323 0.000 1.009 93 T CB 2.098 71.339 68.868 0.622 0.000 1.118 93 T HN 0.304 nan 8.240 nan 0.000 0.497 94 K N 1.193 121.661 120.400 0.113 0.000 2.328 94 K HA 0.682 5.002 4.320 0.001 0.000 0.246 94 K C -0.977 175.600 176.600 -0.040 0.000 0.955 94 K CA -0.919 55.340 56.287 -0.047 0.000 0.817 94 K CB 1.996 34.427 32.500 -0.116 0.000 1.208 94 K HN 0.804 nan 8.250 nan 0.000 0.432 95 W N 2.542 123.707 121.300 -0.225 0.000 3.031 95 W HA 0.612 5.272 4.660 0.001 0.000 0.337 95 W C -1.841 174.497 176.519 -0.302 0.000 1.187 95 W CA -1.051 56.014 57.345 -0.468 0.000 1.166 95 W CB 0.494 29.332 29.460 -1.038 0.000 1.437 95 W HN 0.290 nan 8.180 nan 0.000 0.551 96 L N 2.025 123.327 121.223 0.132 0.000 2.365 96 L HA 0.395 4.735 4.340 0.001 0.000 0.273 96 L C -0.185 176.831 176.870 0.242 0.000 1.000 96 L CA -0.739 54.203 54.840 0.170 0.000 0.819 96 L CB 2.308 44.381 42.059 0.024 0.000 1.284 96 L HN 0.518 nan 8.230 nan 0.000 0.418 97 Q N 3.060 123.043 119.800 0.305 0.000 2.333 97 Q HA 0.425 4.766 4.340 0.001 0.000 0.268 97 Q C -0.921 175.129 176.000 0.084 0.000 1.007 97 Q CA -0.927 54.963 55.803 0.144 0.000 0.810 97 Q CB 2.033 30.808 28.738 0.061 0.000 1.264 97 Q HN 0.465 nan 8.270 nan 0.000 0.452 98 R N 4.144 124.675 120.500 0.051 0.000 2.265 98 R HA 0.354 4.694 4.340 0.001 0.000 0.319 98 R C -1.177 175.118 176.300 -0.008 0.000 1.006 98 R CA -0.288 55.820 56.100 0.013 0.000 0.880 98 R CB 0.552 30.856 30.300 0.007 0.000 1.077 98 R HN 0.500 nan 8.270 nan 0.000 0.454 99 L N 3.068 124.269 121.223 -0.037 0.000 2.360 99 L HA 0.593 4.934 4.340 0.001 0.000 0.271 99 L C 0.280 177.115 176.870 -0.058 0.000 1.057 99 L CA -0.880 53.925 54.840 -0.057 0.000 0.803 99 L CB 1.048 43.061 42.059 -0.077 0.000 1.207 99 L HN 0.841 nan 8.230 nan 0.000 0.445 100 A N 2.611 125.398 122.820 -0.055 0.000 2.366 100 A HA 0.587 4.908 4.320 0.001 0.000 0.272 100 A C -0.050 177.501 177.584 -0.056 0.000 1.135 100 A CA -0.362 51.647 52.037 -0.047 0.000 0.804 100 A CB 0.475 19.452 19.000 -0.039 0.000 1.064 100 A HN 0.598 nan 8.150 nan 0.000 0.499 101 V N -0.095 119.786 119.914 -0.055 0.000 3.046 101 V HA 0.533 4.653 4.120 0.001 0.000 0.316 101 V C 0.157 176.231 176.094 -0.033 0.000 1.104 101 V CA -0.686 61.580 62.300 -0.057 0.000 1.006 101 V CB 1.816 33.588 31.823 -0.085 0.000 1.058 101 V HN 0.731 nan 8.190 nan 0.000 0.440 102 D N 0.543 120.928 120.400 -0.025 0.000 2.194 102 D HA 0.101 4.741 4.640 0.001 0.000 0.204 102 D C 0.041 176.339 176.300 -0.003 0.000 0.964 102 D CA 1.640 55.634 54.000 -0.011 0.000 0.846 102 D CB 0.382 41.178 40.800 -0.006 0.000 0.962 102 D HN 0.854 nan 8.370 nan 0.000 0.490 103 D N -1.162 119.237 120.400 -0.000 0.000 2.732 103 D HA 0.199 4.840 4.640 0.001 0.000 0.229 103 D C 0.669 176.978 176.300 0.016 0.000 1.152 103 D CA -0.672 53.334 54.000 0.011 0.000 0.854 103 D CB 2.028 42.841 40.800 0.022 0.000 1.590 103 D HN -0.222 nan 8.370 nan 0.000 0.468 104 I N 1.859 122.441 120.570 0.021 0.000 2.423 104 I HA -0.238 3.933 4.170 0.001 0.000 0.254 104 I C 1.613 177.762 176.117 0.054 0.000 1.151 104 I CA 1.543 62.860 61.300 0.028 0.000 1.421 104 I CB 0.074 38.089 38.000 0.025 0.000 1.079 104 I HN 0.482 nan 8.210 nan 0.000 0.431 105 S N -0.633 115.105 115.700 0.064 0.000 2.474 105 S HA -0.140 4.331 4.470 0.001 0.000 0.235 105 S C 1.279 175.987 174.600 0.180 0.000 0.997 105 S CA 1.059 59.321 58.200 0.103 0.000 0.949 105 S CB -0.299 62.951 63.200 0.083 0.000 0.766 105 S HN 0.464 nan 8.310 nan 0.000 0.517 106 D N 1.009 121.477 120.400 0.113 0.000 2.340 106 D HA 0.161 4.802 4.640 0.001 0.000 0.217 106 D C 0.937 177.175 176.300 -0.102 0.000 1.081 106 D CA 0.137 54.172 54.000 0.058 0.000 0.842 106 D CB -0.095 40.690 40.800 -0.025 0.000 0.934 106 D HN 0.442 nan 8.370 nan 0.000 0.511 107 D N 0.734 121.144 120.400 0.017 0.000 2.190 107 D HA -0.186 4.455 4.640 0.001 0.000 0.200 107 D C 2.053 178.326 176.300 -0.045 0.000 0.992 107 D CA 1.056 55.045 54.000 -0.018 0.000 0.854 107 D CB -0.038 40.786 40.800 0.041 0.000 0.936 107 D HN 0.372 nan 8.370 nan 0.000 0.462 108 W N 0.485 121.783 121.300 -0.002 0.000 2.364 108 W HA -0.126 4.535 4.660 0.001 0.000 0.281 108 W C 1.570 178.088 176.519 -0.002 0.000 1.219 108 W CA 0.138 57.481 57.345 -0.004 0.000 1.220 108 W CB -1.092 28.366 29.460 -0.004 0.000 1.127 108 W HN 0.084 nan 8.180 nan 0.000 0.556 109 I N 1.447 121.352 120.570 -1.109 0.000 3.419 109 I HA 0.055 4.225 4.170 0.001 0.000 0.286 109 I C 2.320 178.139 176.117 -0.496 0.000 1.268 109 I CA 0.857 61.431 61.300 -1.210 0.000 1.414 109 I CB -0.199 36.883 38.000 -1.530 0.000 1.074 109 I HN -0.036 nan 8.210 nan 0.000 0.457 110 A N -0.455 122.174 122.820 -0.318 0.000 2.275 110 A HA 0.184 4.505 4.320 0.001 0.000 0.212 110 A C 0.704 178.230 177.584 -0.097 0.000 1.201 110 A CA 0.369 52.295 52.037 -0.185 0.000 0.843 110 A CB -0.196 18.720 19.000 -0.141 0.000 0.873 110 A HN 0.300 nan 8.150 nan 0.000 0.492 111 T N 1.089 115.600 114.554 -0.072 0.000 2.815 111 T HA 0.455 4.806 4.350 0.001 0.000 0.289 111 T C -0.251 174.449 174.700 0.000 0.000 1.000 111 T CA -0.476 61.613 62.100 -0.018 0.000 0.958 111 T CB 1.197 70.059 68.868 -0.011 0.000 0.944 111 T HN 0.368 nan 8.240 nan 0.000 0.442 112 R N 1.373 121.907 120.500 0.057 0.000 2.500 112 R HA 0.775 5.116 4.340 0.001 0.000 0.277 112 R C -0.648 175.671 176.300 0.032 0.000 1.026 112 R CA -0.795 55.358 56.100 0.087 0.000 1.058 112 R CB 1.603 32.043 30.300 0.234 0.000 1.078 112 R HN 0.378 nan 8.270 nan 0.000 0.509 113 V N 0.884 120.675 119.914 -0.205 0.000 2.823 113 V HA 0.909 5.029 4.120 0.001 0.000 0.312 113 V C -0.373 175.070 176.094 -1.085 0.000 1.072 113 V CA -0.088 61.883 62.300 -0.548 0.000 0.937 113 V CB 1.898 33.526 31.823 -0.326 0.000 1.013 113 V HN 0.951 nan 8.190 nan 0.000 0.430 114 G N 4.196 111.916 108.800 -1.799 0.000 2.561 114 G HA2 0.475 4.435 3.960 0.001 0.000 0.310 114 G HA3 0.475 4.435 3.960 0.001 0.000 0.310 114 G C -1.629 172.479 174.900 -1.321 0.000 1.292 114 G CA -0.307 43.806 45.100 -1.646 0.000 0.811 114 G HN 1.146 nan 8.290 nan 0.000 0.482 115 N N -0.664 117.687 118.700 -0.582 0.000 2.416 115 N HA 0.539 5.280 4.740 0.001 0.000 0.276 115 N C -1.554 174.151 175.510 0.325 0.000 1.261 115 N CA -0.754 52.248 53.050 -0.080 0.000 0.790 115 N CB 2.344 40.805 38.487 -0.043 0.000 1.554 115 N HN 0.584 nan 8.380 nan 0.000 0.481 116 N N -0.536 118.406 118.700 0.404 0.000 2.367 116 N HA 0.295 5.035 4.740 0.001 0.000 0.278 116 N C -2.271 173.408 175.510 0.281 0.000 1.117 116 N CA -0.598 52.648 53.050 0.327 0.000 0.867 116 N CB 1.946 40.656 38.487 0.371 0.000 1.649 116 N HN 0.449 nan 8.380 nan 0.000 0.479 117 D N 1.105 121.584 120.400 0.133 0.000 2.217 117 D HA 0.400 5.040 4.640 0.001 0.000 0.243 117 D C -1.010 175.349 176.300 0.098 0.000 1.054 117 D CA 0.059 54.185 54.000 0.209 0.000 0.838 117 D CB 1.123 42.025 40.800 0.170 0.000 1.162 117 D HN 0.234 nan 8.370 nan 0.000 0.472 118 F N 0.518 120.606 119.950 0.230 0.000 2.480 118 F HA 0.485 5.013 4.527 0.001 0.000 0.329 118 F C 1.030 177.042 175.800 0.353 0.000 1.091 118 F CA -0.647 57.501 58.000 0.248 0.000 0.972 118 F CB 2.024 41.109 39.000 0.143 0.000 1.150 118 F HN 0.099 nan 8.300 nan 0.000 0.467 119 T N -0.670 114.230 114.554 0.578 0.000 2.901 119 T HA 0.529 4.880 4.350 0.001 0.000 0.293 119 T C -0.416 174.499 174.700 0.358 0.000 1.084 119 T CA -1.330 61.065 62.100 0.492 0.000 1.008 119 T CB 1.547 70.564 68.868 0.248 0.000 1.170 119 T HN 0.463 nan 8.240 nan 0.000 0.509 120 R N 1.440 121.907 120.500 -0.055 0.000 2.623 120 R HA 0.150 4.491 4.340 0.001 0.000 0.271 120 R C 0.637 176.818 176.300 -0.197 0.000 1.043 120 R CA -0.226 55.600 56.100 -0.457 0.000 1.083 120 R CB 0.511 30.475 30.300 -0.560 0.000 0.974 120 R HN 0.707 nan 8.270 nan 0.000 0.436 121 Q N 0.000 119.669 119.800 -0.218 0.000 2.315 121 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 121 Q CA 0.000 55.739 55.803 -0.106 0.000 1.022 121 Q CB 0.000 28.684 28.738 -0.090 0.000 1.108 121 Q HN 0.000 nan 8.270 nan 0.000 0.481