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 3c3i_1_A DATA FIRST_RESID 2 DATA SEQUENCE SSLLVKKLVE SATTPMRGSE GAAGYDISSV EDVVVPAMGR IAVSTGISIR DATA SEQUENCE VPDGTYGRIA PRSGLAYKYG IDVLAGVIDS DYRGEVKVIL YNTTERDYII DATA SEQUENCE KKGDRIAQLI LEQIVTPGVA VVLDLSD 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.602 174.600 0.003 0.000 1.055 2 S CA 0.000 58.203 58.200 0.005 0.000 1.107 2 S CB 0.000 63.204 63.200 0.007 0.000 0.593 3 S N 1.835 117.533 115.700 -0.002 0.000 2.655 3 S HA 0.607 5.077 4.470 -0.000 0.000 0.265 3 S C -0.694 173.886 174.600 -0.034 0.000 1.240 3 S CA -0.233 57.963 58.200 -0.007 0.000 0.986 3 S CB 1.133 64.330 63.200 -0.006 0.000 0.985 3 S HN 0.520 nan 8.310 nan 0.000 0.562 4 L N 2.844 124.028 121.223 -0.066 0.000 2.255 4 L HA 0.460 4.800 4.340 -0.000 0.000 0.289 4 L C -1.185 175.624 176.870 -0.103 0.000 1.046 4 L CA -0.368 54.395 54.840 -0.129 0.000 0.816 4 L CB -0.119 41.763 42.059 -0.296 0.000 1.197 4 L HN 0.334 nan 8.230 nan 0.000 0.427 5 L N 5.961 127.138 121.223 -0.075 0.000 2.417 5 L HA 0.525 4.865 4.340 -0.000 0.000 0.268 5 L C -0.243 176.589 176.870 -0.063 0.000 1.158 5 L CA 0.028 54.835 54.840 -0.056 0.000 0.819 5 L CB 1.512 43.548 42.059 -0.040 0.000 1.112 5 L HN 0.406 nan 8.230 nan 0.000 0.458 6 V N 3.085 122.970 119.914 -0.049 0.000 2.610 6 V HA 0.346 4.465 4.120 -0.000 0.000 0.298 6 V C -0.326 175.749 176.094 -0.031 0.000 1.067 6 V CA -1.081 61.193 62.300 -0.044 0.000 0.894 6 V CB 1.843 33.638 31.823 -0.046 0.000 1.015 6 V HN 0.672 nan 8.190 nan 0.000 0.432 7 K N 4.357 124.738 120.400 -0.030 0.000 2.240 7 K HA 0.508 4.828 4.320 -0.000 0.000 0.271 7 K C -0.374 176.214 176.600 -0.020 0.000 1.018 7 K CA -0.675 55.596 56.287 -0.027 0.000 0.874 7 K CB 1.015 33.493 32.500 -0.036 0.000 1.098 7 K HN 0.585 nan 8.250 nan 0.000 0.458 8 K N 4.940 125.331 120.400 -0.014 0.000 2.258 8 K HA 0.175 4.495 4.320 -0.000 0.000 0.284 8 K C 0.644 177.238 176.600 -0.009 0.000 1.051 8 K CA -0.173 56.109 56.287 -0.008 0.000 0.923 8 K CB 0.954 33.451 32.500 -0.005 0.000 1.046 8 K HN 0.588 nan 8.250 nan 0.000 0.474 9 L N 2.124 123.344 121.223 -0.006 0.000 2.556 9 L HA 0.130 4.470 4.340 -0.000 0.000 0.226 9 L C 0.196 177.065 176.870 -0.002 0.000 1.089 9 L CA -0.046 54.791 54.840 -0.006 0.000 0.864 9 L CB 0.351 42.407 42.059 -0.005 0.000 1.067 9 L HN 0.302 nan 8.230 nan 0.000 0.477 10 V N -2.702 117.212 119.914 0.000 0.000 3.182 10 V HA 0.269 4.388 4.120 -0.000 0.000 0.308 10 V C 0.753 176.848 176.094 0.002 0.000 1.240 10 V CA -0.764 61.537 62.300 0.002 0.000 1.063 10 V CB 2.192 34.017 31.823 0.004 0.000 1.076 10 V HN -0.161 nan 8.190 nan 0.000 0.446 11 E N 1.348 121.549 120.200 0.002 0.000 2.002 11 E HA -0.220 4.130 4.350 -0.000 0.000 0.205 11 E C 2.206 178.808 176.600 0.003 0.000 1.020 11 E CA 2.344 58.745 56.400 0.002 0.000 0.856 11 E CB -0.616 29.084 29.700 0.001 0.000 0.788 11 E HN 0.810 nan 8.360 nan 0.000 0.477 12 S N -0.037 115.665 115.700 0.004 0.000 2.413 12 S HA -0.207 4.263 4.470 -0.000 0.000 0.237 12 S C 0.757 175.361 174.600 0.008 0.000 1.044 12 S CA 0.827 59.030 58.200 0.005 0.000 1.024 12 S CB -1.005 62.198 63.200 0.005 0.000 0.829 12 S HN 0.570 nan 8.310 nan 0.000 0.475 13 A N 1.249 124.074 122.820 0.008 0.000 2.622 13 A HA 0.229 4.549 4.320 -0.000 0.000 0.235 13 A C 0.450 178.041 177.584 0.011 0.000 1.013 13 A CA 1.016 53.059 52.037 0.010 0.000 0.765 13 A CB -0.221 18.783 19.000 0.007 0.000 0.921 13 A HN 0.568 nan 8.150 nan 0.000 0.506 14 T N 2.112 116.675 114.554 0.015 0.000 2.786 14 T HA 0.458 4.808 4.350 -0.000 0.000 0.283 14 T C 0.034 174.747 174.700 0.021 0.000 0.992 14 T CA -0.415 61.696 62.100 0.019 0.000 0.954 14 T CB 1.047 69.929 68.868 0.023 0.000 0.934 14 T HN 0.626 nan 8.240 nan 0.000 0.440 15 T N 6.034 120.600 114.554 0.020 0.000 2.758 15 T HA 0.133 4.483 4.350 -0.000 0.000 0.281 15 T C -2.069 172.655 174.700 0.040 0.000 0.963 15 T CA -0.595 61.517 62.100 0.021 0.000 1.201 15 T CB -0.521 68.359 68.868 0.019 0.000 0.906 15 T HN 0.383 nan 8.240 nan 0.000 0.528 16 P HA 0.133 nan 4.420 nan 0.000 0.260 16 P C -0.302 177.099 177.300 0.169 0.000 1.172 16 P CA 0.306 63.458 63.100 0.087 0.000 0.760 16 P CB 0.376 32.094 31.700 0.031 0.000 0.773 17 M N 2.850 122.563 119.600 0.188 0.000 2.719 17 M HA 0.437 4.917 4.480 -0.000 0.000 0.291 17 M C -0.607 175.751 176.300 0.097 0.000 1.264 17 M CA -0.873 54.533 55.300 0.176 0.000 0.811 17 M CB 2.295 34.945 32.600 0.085 0.000 1.756 17 M HN 0.095 nan 8.290 nan 0.000 0.464 18 R N 0.044 120.527 120.500 -0.028 0.000 2.338 18 R HA 0.339 4.678 4.340 -0.000 0.000 0.317 18 R C 0.873 177.125 176.300 -0.080 0.000 0.968 18 R CA -0.185 55.822 56.100 -0.156 0.000 0.849 18 R CB 1.279 31.381 30.300 -0.331 0.000 1.128 18 R HN 1.024 nan 8.270 nan 0.000 0.448 19 G N 1.184 109.946 108.800 -0.064 0.000 2.501 19 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.220 19 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.220 19 G C 0.255 175.131 174.900 -0.040 0.000 1.114 19 G CA 1.040 46.117 45.100 -0.037 0.000 0.757 19 G HN 0.639 nan 8.290 nan 0.000 0.559 20 S N -2.945 112.719 115.700 -0.060 0.000 2.627 20 S HA 0.337 4.807 4.470 -0.000 0.000 0.268 20 S C 0.285 174.846 174.600 -0.064 0.000 1.130 20 S CA -0.502 57.668 58.200 -0.050 0.000 0.819 20 S CB 1.187 64.364 63.200 -0.039 0.000 1.100 20 S HN -0.099 nan 8.310 nan 0.000 0.465 21 E N 1.240 121.412 120.200 -0.048 0.000 2.049 21 E HA -0.111 4.239 4.350 -0.000 0.000 0.198 21 E C 1.735 178.300 176.600 -0.058 0.000 1.007 21 E CA 2.044 58.415 56.400 -0.048 0.000 0.809 21 E CB -0.807 28.874 29.700 -0.032 0.000 0.749 21 E HN 0.884 nan 8.360 nan 0.000 0.450 22 G N 0.254 109.024 108.800 -0.051 0.000 3.262 22 G HA2 0.260 4.220 3.960 -0.000 0.000 0.228 22 G HA3 0.260 4.220 3.960 -0.000 0.000 0.228 22 G C 0.330 175.191 174.900 -0.065 0.000 1.197 22 G CA 0.340 45.410 45.100 -0.051 0.000 0.819 22 G HN 0.259 nan 8.290 nan 0.000 0.531 23 A N 0.141 122.908 122.820 -0.088 0.000 2.488 23 A HA 0.587 4.907 4.320 -0.000 0.000 0.249 23 A C 1.682 179.187 177.584 -0.132 0.000 1.083 23 A CA 0.460 52.433 52.037 -0.106 0.000 0.768 23 A CB 0.659 19.581 19.000 -0.129 0.000 1.017 23 A HN 0.676 nan 8.150 nan 0.000 0.496 24 A N 2.630 125.391 122.820 -0.099 0.000 2.014 24 A HA 0.419 4.739 4.320 -0.000 0.000 0.218 24 A C 1.233 178.749 177.584 -0.113 0.000 1.163 24 A CA 1.576 53.560 52.037 -0.088 0.000 0.652 24 A CB -0.350 18.620 19.000 -0.051 0.000 0.808 24 A HN 1.635 nan 8.150 nan 0.000 0.449 25 G N -2.824 105.893 108.800 -0.138 0.000 2.725 25 G HA2 0.533 4.493 3.960 -0.000 0.000 0.288 25 G HA3 0.533 4.493 3.960 -0.000 0.000 0.288 25 G C -1.352 173.418 174.900 -0.216 0.000 1.399 25 G CA -0.701 44.327 45.100 -0.120 0.000 0.859 25 G HN 0.055 nan 8.290 nan 0.000 0.479 26 Y N 0.240 120.535 120.300 -0.009 0.000 2.334 26 Y HA 0.318 4.868 4.550 -0.000 0.000 0.328 26 Y C 0.189 176.091 175.900 0.003 0.000 1.130 26 Y CA -0.930 57.169 58.100 -0.002 0.000 1.163 26 Y CB 1.225 39.684 38.460 -0.002 0.000 1.207 26 Y HN 0.225 nan 8.280 nan 0.000 0.471 27 D N 3.496 123.977 120.400 0.134 0.000 2.342 27 D HA 0.115 4.755 4.640 -0.000 0.000 0.260 27 D C -0.210 176.140 176.300 0.084 0.000 1.278 27 D CA 0.254 54.304 54.000 0.084 0.000 0.910 27 D CB 0.615 41.448 40.800 0.055 0.000 1.079 27 D HN 0.238 nan 8.370 nan 0.000 0.496 28 I N 2.241 122.855 120.570 0.073 0.000 2.365 28 I HA 0.106 4.276 4.170 -0.000 0.000 0.291 28 I C 0.858 177.003 176.117 0.047 0.000 1.004 28 I CA -0.470 60.865 61.300 0.059 0.000 1.311 28 I CB 0.735 38.770 38.000 0.057 0.000 1.401 28 I HN 0.161 nan 8.210 nan 0.000 0.491 29 S N 3.548 119.272 115.700 0.041 0.000 2.599 29 S HA 0.544 5.014 4.470 -0.000 0.000 0.294 29 S C -0.271 174.348 174.600 0.031 0.000 1.094 29 S CA -0.792 57.428 58.200 0.035 0.000 0.931 29 S CB 2.002 65.221 63.200 0.031 0.000 1.093 29 S HN 0.553 nan 8.310 nan 0.000 0.488 30 S N -0.184 115.533 115.700 0.028 0.000 2.580 30 S HA 0.365 4.835 4.470 -0.000 0.000 0.274 30 S C 0.137 174.748 174.600 0.018 0.000 1.329 30 S CA -0.519 57.696 58.200 0.024 0.000 1.036 30 S CB 0.982 64.196 63.200 0.023 0.000 0.919 30 S HN 0.915 nan 8.310 nan 0.000 0.515 31 V N 3.969 123.893 119.914 0.016 0.000 3.176 31 V HA 0.373 4.492 4.120 -0.000 0.000 0.332 31 V C -0.257 175.842 176.094 0.008 0.000 1.414 31 V CA 0.185 62.492 62.300 0.012 0.000 1.133 31 V CB -0.723 31.108 31.823 0.013 0.000 1.088 31 V HN 0.913 nan 8.190 nan 0.000 0.473 32 E N -1.194 119.010 120.200 0.007 0.000 2.383 32 E HA 0.466 4.816 4.350 -0.000 0.000 0.275 32 E C -1.751 174.847 176.600 -0.004 0.000 0.918 32 E CA -0.933 55.469 56.400 0.003 0.000 0.764 32 E CB 1.806 31.511 29.700 0.007 0.000 1.252 32 E HN 0.077 nan 8.360 nan 0.000 0.449 33 D N 1.194 121.587 120.400 -0.011 0.000 2.280 33 D HA 0.419 5.059 4.640 -0.000 0.000 0.243 33 D C -0.502 175.786 176.300 -0.021 0.000 1.129 33 D CA -0.067 53.919 54.000 -0.023 0.000 0.848 33 D CB 1.649 42.433 40.800 -0.026 0.000 1.107 33 D HN 0.501 nan 8.370 nan 0.000 0.471 34 V N -0.389 119.510 119.914 -0.026 0.000 3.181 34 V HA 0.739 4.859 4.120 -0.000 0.000 0.307 34 V C -1.140 174.935 176.094 -0.033 0.000 1.310 34 V CA -0.848 61.441 62.300 -0.018 0.000 1.067 34 V CB 2.064 33.889 31.823 0.003 0.000 1.081 34 V HN 0.148 nan 8.190 nan 0.000 0.453 35 V N 0.714 120.619 119.914 -0.015 0.000 2.524 35 V HA 0.430 4.550 4.120 -0.000 0.000 0.297 35 V C -0.419 175.689 176.094 0.023 0.000 1.035 35 V CA -0.454 61.836 62.300 -0.017 0.000 0.867 35 V CB 1.879 33.684 31.823 -0.030 0.000 1.004 35 V HN 0.799 nan 8.190 nan 0.000 0.426 36 V N 8.349 128.304 119.914 0.068 0.000 2.370 36 V HA 0.221 4.341 4.120 -0.000 0.000 0.257 36 V C -1.694 174.428 176.094 0.046 0.000 1.064 36 V CA -1.424 60.918 62.300 0.069 0.000 0.975 36 V CB 0.713 32.600 31.823 0.105 0.000 1.067 36 V HN 0.691 nan 8.190 nan 0.000 0.485 37 P HA 0.093 nan 4.420 nan 0.000 0.268 37 P C 0.002 177.286 177.300 -0.027 0.000 1.208 37 P CA -0.009 63.093 63.100 0.003 0.000 0.777 37 P CB 0.819 32.522 31.700 0.004 0.000 0.875 38 A N 4.528 127.335 122.820 -0.021 0.000 2.561 38 A HA 0.125 4.445 4.320 -0.000 0.000 0.234 38 A C 1.336 178.870 177.584 -0.083 0.000 1.055 38 A CA 0.134 52.142 52.037 -0.048 0.000 0.756 38 A CB -0.773 18.214 19.000 -0.022 0.000 0.986 38 A HN 0.684 nan 8.150 nan 0.000 0.505 39 M N -0.470 119.035 119.600 -0.158 0.000 2.480 39 M HA -0.206 4.274 4.480 -0.000 0.000 0.192 39 M C 0.596 176.833 176.300 -0.106 0.000 0.489 39 M CA 1.394 56.591 55.300 -0.171 0.000 0.472 39 M CB -2.706 29.881 32.600 -0.023 0.000 1.682 39 M HN 1.096 nan 8.290 nan 0.000 0.796 40 G N 0.241 108.946 108.800 -0.159 0.000 3.108 40 G HA2 0.906 4.865 3.960 -0.000 0.000 0.268 40 G HA3 0.906 4.865 3.960 -0.000 0.000 0.268 40 G C -0.282 174.627 174.900 0.015 0.000 1.361 40 G CA -0.535 44.557 45.100 -0.014 0.000 1.047 40 G HN 0.534 nan 8.290 nan 0.000 0.540 41 R N -1.701 118.857 120.500 0.097 0.000 2.734 41 R HA 0.776 5.116 4.340 -0.000 0.000 0.271 41 R C -1.341 175.007 176.300 0.081 0.000 1.021 41 R CA -0.846 55.331 56.100 0.129 0.000 0.893 41 R CB 1.445 31.880 30.300 0.225 0.000 1.244 41 R HN 0.713 nan 8.270 nan 0.000 0.464 42 I N -1.770 118.844 120.570 0.073 0.000 3.149 42 I HA 0.690 4.860 4.170 -0.000 0.000 0.310 42 I C -1.251 174.896 176.117 0.050 0.000 1.343 42 I CA -1.629 59.703 61.300 0.054 0.000 0.955 42 I CB 2.330 40.356 38.000 0.044 0.000 1.309 42 I HN 0.782 nan 8.210 nan 0.000 0.478 43 A N 2.311 125.155 122.820 0.040 0.000 2.267 43 A HA 0.762 5.082 4.320 -0.000 0.000 0.315 43 A C -0.539 177.067 177.584 0.036 0.000 1.297 43 A CA -0.590 51.469 52.037 0.037 0.000 0.865 43 A CB 0.700 19.719 19.000 0.032 0.000 1.165 43 A HN 0.459 nan 8.150 nan 0.000 0.513 44 V N 2.110 122.047 119.914 0.038 0.000 2.686 44 V HA 0.321 4.441 4.120 -0.000 0.000 0.295 44 V C 0.807 176.922 176.094 0.036 0.000 1.057 44 V CA -0.326 61.996 62.300 0.036 0.000 1.012 44 V CB 1.716 33.563 31.823 0.040 0.000 1.006 44 V HN 0.854 nan 8.190 nan 0.000 0.477 45 S N 1.909 117.628 115.700 0.031 0.000 2.513 45 S HA 0.275 4.745 4.470 -0.000 0.000 0.276 45 S C 1.053 175.672 174.600 0.031 0.000 1.254 45 S CA -0.023 58.196 58.200 0.032 0.000 1.053 45 S CB 1.255 64.470 63.200 0.025 0.000 0.958 45 S HN 1.021 nan 8.310 nan 0.000 0.491 46 T N -0.739 113.836 114.554 0.035 0.000 3.001 46 T HA 0.324 4.674 4.350 -0.000 0.000 0.251 46 T C 1.432 176.148 174.700 0.027 0.000 1.040 46 T CA 0.408 62.528 62.100 0.033 0.000 0.985 46 T CB -0.056 68.836 68.868 0.040 0.000 1.011 46 T HN 1.038 nan 8.240 nan 0.000 0.509 47 G N 2.224 111.038 108.800 0.025 0.000 2.166 47 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.260 47 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.260 47 G C 0.076 174.984 174.900 0.013 0.000 0.986 47 G CA 0.724 45.834 45.100 0.017 0.000 0.683 47 G HN 1.197 nan 8.290 nan 0.000 0.527 48 I N -2.709 117.872 120.570 0.019 0.000 2.969 48 I HA 0.881 5.051 4.170 -0.000 0.000 0.307 48 I C -0.240 175.887 176.117 0.015 0.000 1.149 48 I CA -0.667 60.639 61.300 0.011 0.000 1.008 48 I CB 2.450 40.456 38.000 0.009 0.000 1.232 48 I HN 0.411 nan 8.210 nan 0.000 0.435 49 S N 5.011 120.708 115.700 -0.006 0.000 2.542 49 S HA 0.871 5.341 4.470 -0.000 0.000 0.293 49 S C -0.531 174.056 174.600 -0.022 0.000 1.089 49 S CA -0.649 57.538 58.200 -0.021 0.000 0.961 49 S CB 1.852 65.005 63.200 -0.078 0.000 1.062 49 S HN 0.959 nan 8.310 nan 0.000 0.483 50 I N -1.067 119.500 120.570 -0.004 0.000 3.174 50 I HA 0.740 4.910 4.170 -0.000 0.000 0.313 50 I C -0.887 175.228 176.117 -0.003 0.000 1.155 50 I CA -1.434 59.858 61.300 -0.012 0.000 0.977 50 I CB 2.381 40.374 38.000 -0.012 0.000 1.248 50 I HN 0.826 nan 8.210 nan 0.000 0.453 51 R N 3.524 124.013 120.500 -0.019 0.000 2.576 51 R HA 0.496 4.836 4.340 -0.000 0.000 0.283 51 R C -1.115 175.176 176.300 -0.015 0.000 1.493 51 R CA -0.571 55.526 56.100 -0.005 0.000 1.170 51 R CB 1.401 31.691 30.300 -0.016 0.000 1.189 51 R HN 0.768 nan 8.270 nan 0.000 0.542 52 V N 1.943 121.858 119.914 0.002 0.000 2.872 52 V HA 0.385 4.505 4.120 -0.000 0.000 0.307 52 V C -2.206 173.887 176.094 -0.001 0.000 1.072 52 V CA -1.510 60.781 62.300 -0.014 0.000 1.148 52 V CB 0.209 32.037 31.823 0.008 0.000 0.954 52 V HN 0.561 nan 8.190 nan 0.000 0.490 53 P HA 0.138 nan 4.420 nan 0.000 0.266 53 P C -0.557 176.753 177.300 0.017 0.000 1.195 53 P CA 0.195 63.296 63.100 0.001 0.000 0.768 53 P CB 0.185 31.885 31.700 -0.000 0.000 0.838 54 D N 1.221 121.632 120.400 0.018 0.000 2.390 54 D HA 0.278 4.917 4.640 -0.000 0.000 0.236 54 D C 1.551 177.869 176.300 0.030 0.000 1.189 54 D CA 1.800 55.816 54.000 0.026 0.000 0.887 54 D CB -0.158 40.654 40.800 0.021 0.000 1.198 54 D HN 0.643 nan 8.370 nan 0.000 0.444 55 G N -0.163 108.660 108.800 0.038 0.000 2.148 55 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.254 55 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.254 55 G C 0.415 175.345 174.900 0.050 0.000 0.981 55 G CA 0.784 45.908 45.100 0.040 0.000 0.670 55 G HN 0.985 nan 8.290 nan 0.000 0.528 56 T N -2.619 111.973 114.554 0.063 0.000 2.739 56 T HA 0.720 5.070 4.350 -0.000 0.000 0.303 56 T C -0.756 174.022 174.700 0.131 0.000 1.389 56 T CA -0.130 62.010 62.100 0.066 0.000 1.001 56 T CB 2.379 71.248 68.868 0.000 0.000 1.436 56 T HN 1.714 nan 8.240 nan 0.000 0.500 57 Y N -0.888 119.423 120.300 0.018 0.000 2.581 57 Y HA 0.835 5.385 4.550 -0.000 0.000 0.345 57 Y C -0.258 175.654 175.900 0.021 0.000 1.036 57 Y CA -1.261 56.850 58.100 0.017 0.000 1.042 57 Y CB 1.221 39.688 38.460 0.011 0.000 1.289 57 Y HN 1.021 nan 8.280 nan 0.000 0.471 58 G N 3.195 112.025 108.800 0.050 0.000 2.322 58 G HA2 0.465 4.425 3.960 -0.000 0.000 0.309 58 G HA3 0.465 4.425 3.960 -0.000 0.000 0.309 58 G C -1.155 173.752 174.900 0.013 0.000 1.121 58 G CA -1.000 44.061 45.100 -0.066 0.000 0.886 58 G HN 0.644 nan 8.290 nan 0.000 0.447 59 R N 2.748 123.167 120.500 -0.135 0.000 2.294 59 R HA 0.236 4.576 4.340 -0.000 0.000 0.319 59 R C -0.447 175.888 176.300 0.058 0.000 0.984 59 R CA -0.779 55.351 56.100 0.051 0.000 0.861 59 R CB 1.184 31.462 30.300 -0.037 0.000 1.104 59 R HN 0.290 nan 8.270 nan 0.000 0.451 60 I N 3.658 124.281 120.570 0.087 0.000 2.379 60 I HA 0.194 4.364 4.170 -0.000 0.000 0.290 60 I C 0.593 176.744 176.117 0.057 0.000 1.063 60 I CA -0.199 61.139 61.300 0.063 0.000 1.351 60 I CB 0.522 38.555 38.000 0.055 0.000 1.410 60 I HN 0.518 nan 8.210 nan 0.000 0.505 61 A N 9.280 132.128 122.820 0.047 0.000 2.337 61 A HA 0.856 5.176 4.320 -0.000 0.000 0.331 61 A C -2.581 175.025 177.584 0.036 0.000 1.137 61 A CA -1.639 50.422 52.037 0.040 0.000 0.807 61 A CB 1.020 20.038 19.000 0.031 0.000 1.250 61 A HN 0.428 nan 8.150 nan 0.000 0.468 62 P HA 0.239 nan 4.420 nan 0.000 0.271 62 P C -0.662 176.655 177.300 0.028 0.000 1.216 62 P CA 0.054 63.172 63.100 0.030 0.000 0.776 62 P CB 0.452 32.172 31.700 0.033 0.000 0.881 63 R N 1.593 122.108 120.500 0.025 0.000 2.297 63 R HA 0.210 4.550 4.340 -0.000 0.000 0.308 63 R C 1.554 177.877 176.300 0.038 0.000 1.029 63 R CA -0.240 55.877 56.100 0.028 0.000 0.929 63 R CB 0.784 31.100 30.300 0.027 0.000 1.046 63 R HN 0.469 nan 8.270 nan 0.000 0.461 64 S N 2.639 118.364 115.700 0.041 0.000 2.359 64 S HA -0.186 4.284 4.470 -0.000 0.000 0.223 64 S C 1.995 176.653 174.600 0.096 0.000 1.039 64 S CA 2.090 60.324 58.200 0.056 0.000 1.042 64 S CB -0.358 62.862 63.200 0.034 0.000 0.915 64 S HN 0.866 nan 8.310 nan 0.000 0.439 65 G N 1.647 110.505 108.800 0.097 0.000 2.514 65 G HA2 -0.182 3.777 3.960 -0.000 0.000 0.217 65 G HA3 -0.182 3.777 3.960 -0.000 0.000 0.217 65 G C 1.285 176.290 174.900 0.174 0.000 1.198 65 G CA 1.258 46.444 45.100 0.144 0.000 0.780 65 G HN 0.490 nan 8.290 nan 0.000 0.565 66 L N 1.409 122.696 121.223 0.106 0.000 2.187 66 L HA 0.068 4.408 4.340 -0.000 0.000 0.213 66 L C 3.163 180.067 176.870 0.056 0.000 1.100 66 L CA 1.400 56.269 54.840 0.049 0.000 0.765 66 L CB -1.009 40.978 42.059 -0.121 0.000 0.904 66 L HN 0.326 nan 8.230 nan 0.000 0.437 67 A N -1.540 121.321 122.820 0.068 0.000 1.840 67 A HA -0.237 4.083 4.320 -0.000 0.000 0.214 67 A C 2.304 179.945 177.584 0.095 0.000 1.198 67 A CA 1.263 53.340 52.037 0.067 0.000 0.608 67 A CB -0.979 18.067 19.000 0.077 0.000 0.839 67 A HN 0.388 nan 8.150 nan 0.000 0.443 68 Y N 0.953 121.257 120.300 0.006 0.000 2.181 68 Y HA -0.142 4.407 4.550 -0.000 0.000 0.288 68 Y C 2.151 178.017 175.900 -0.056 0.000 1.146 68 Y CA 2.201 60.291 58.100 -0.016 0.000 1.164 68 Y CB -0.212 38.241 38.460 -0.011 0.000 0.982 68 Y HN 0.293 nan 8.280 nan 0.000 0.515 69 K N -1.853 118.432 120.400 -0.193 0.000 2.186 69 K HA -0.058 4.262 4.320 -0.000 0.000 0.202 69 K C 0.639 176.839 176.600 -0.666 0.000 1.052 69 K CA 1.357 57.350 56.287 -0.490 0.000 0.965 69 K CB -0.033 32.213 32.500 -0.423 0.000 0.746 69 K HN 0.325 nan 8.250 nan 0.000 0.457 70 Y N -0.589 119.612 120.300 -0.165 0.000 2.527 70 Y HA 0.284 4.834 4.550 -0.000 0.000 0.247 70 Y C 0.754 176.540 175.900 -0.190 0.000 1.138 70 Y CA -0.385 57.607 58.100 -0.180 0.000 1.228 70 Y CB 1.036 39.306 38.460 -0.318 0.000 1.252 70 Y HN 0.086 nan 8.280 nan 0.000 0.531 71 G N 1.830 110.604 108.800 -0.043 0.000 2.338 71 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.296 71 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.296 71 G C -0.360 174.507 174.900 -0.056 0.000 1.040 71 G CA -0.027 45.048 45.100 -0.042 0.000 1.004 71 G HN 0.175 nan 8.290 nan 0.000 0.509 72 I N 0.684 121.211 120.570 -0.072 0.000 2.304 72 I HA 0.357 4.527 4.170 -0.000 0.000 0.291 72 I C 0.172 176.286 176.117 -0.005 0.000 1.018 72 I CA -0.989 60.254 61.300 -0.095 0.000 1.260 72 I CB 1.278 39.147 38.000 -0.218 0.000 1.390 72 I HN 0.134 nan 8.210 nan 0.000 0.475 73 D N 5.324 125.762 120.400 0.064 0.000 2.268 73 D HA 0.412 5.052 4.640 -0.000 0.000 0.249 73 D C -0.803 175.555 176.300 0.097 0.000 1.008 73 D CA -0.334 53.731 54.000 0.109 0.000 0.939 73 D CB 2.276 43.197 40.800 0.202 0.000 1.170 73 D HN 0.133 nan 8.370 nan 0.000 0.468 74 V N 4.138 124.094 119.914 0.070 0.000 2.293 74 V HA 0.260 4.380 4.120 -0.000 0.000 0.275 74 V C 0.380 176.501 176.094 0.045 0.000 1.021 74 V CA -0.606 61.728 62.300 0.056 0.000 0.815 74 V CB 0.622 32.471 31.823 0.044 0.000 1.025 74 V HN 0.451 nan 8.190 nan 0.000 0.448 75 L N 3.844 125.094 121.223 0.044 0.000 2.476 75 L HA 0.556 4.896 4.340 -0.000 0.000 0.255 75 L C 1.507 178.381 176.870 0.007 0.000 1.218 75 L CA 0.699 55.546 54.840 0.013 0.000 0.819 75 L CB 0.250 42.312 42.059 0.006 0.000 1.119 75 L HN 0.801 nan 8.230 nan 0.000 0.485 76 A N 1.309 124.122 122.820 -0.012 0.000 5.395 76 A HA -0.202 4.118 4.320 -0.000 0.000 0.324 76 A C 1.339 178.922 177.584 -0.001 0.000 1.813 76 A CA 2.104 54.130 52.037 -0.019 0.000 0.714 76 A CB -2.010 16.974 19.000 -0.027 0.000 1.374 76 A HN 1.888 nan 8.150 nan 0.000 0.390 77 G N -4.332 104.469 108.800 0.003 0.000 2.213 77 G HA2 0.106 4.066 3.960 -0.000 0.000 0.226 77 G HA3 0.106 4.066 3.960 -0.000 0.000 0.226 77 G C 0.431 175.376 174.900 0.075 0.000 0.992 77 G CA 0.685 45.809 45.100 0.040 0.000 0.632 77 G HN 1.963 nan 8.290 nan 0.000 0.511 78 V N 2.692 122.616 119.914 0.018 0.000 2.368 78 V HA 0.491 4.611 4.120 -0.000 0.000 0.266 78 V C 0.564 176.645 176.094 -0.022 0.000 1.045 78 V CA -0.152 62.150 62.300 0.003 0.000 0.899 78 V CB 1.098 32.804 31.823 -0.195 0.000 1.006 78 V HN 0.313 nan 8.190 nan 0.000 0.470 79 I N 4.858 125.492 120.570 0.107 0.000 2.330 79 I HA 0.341 4.511 4.170 -0.000 0.000 0.289 79 I C -0.100 176.095 176.117 0.130 0.000 1.001 79 I CA -0.544 60.786 61.300 0.050 0.000 1.193 79 I CB 1.426 39.484 38.000 0.097 0.000 1.345 79 I HN 0.569 nan 8.210 nan 0.000 0.461 80 D N 2.949 123.385 120.400 0.060 0.000 2.344 80 D HA 0.050 4.690 4.640 -0.000 0.000 0.244 80 D C 1.267 177.655 176.300 0.147 0.000 1.134 80 D CA -0.165 53.891 54.000 0.094 0.000 0.930 80 D CB 0.965 41.791 40.800 0.044 0.000 1.175 80 D HN 0.566 nan 8.370 nan 0.000 0.437 81 S N 0.326 116.099 115.700 0.122 0.000 2.474 81 S HA -0.173 4.297 4.470 -0.000 0.000 0.235 81 S C 0.990 175.641 174.600 0.085 0.000 0.997 81 S CA 0.830 59.090 58.200 0.100 0.000 0.949 81 S CB -0.220 63.026 63.200 0.078 0.000 0.766 81 S HN 0.578 nan 8.310 nan 0.000 0.517 82 D N -0.972 119.484 120.400 0.094 0.000 2.360 82 D HA 0.066 4.706 4.640 -0.000 0.000 0.210 82 D C 0.310 176.668 176.300 0.096 0.000 1.047 82 D CA -0.535 53.509 54.000 0.073 0.000 0.854 82 D CB -0.757 40.077 40.800 0.055 0.000 0.936 82 D HN 0.509 nan 8.370 nan 0.000 0.514 83 Y N 1.955 122.260 120.300 0.010 0.000 2.610 83 Y HA 0.185 4.735 4.550 -0.000 0.000 0.332 83 Y C 0.838 176.741 175.900 0.005 0.000 1.201 83 Y CA 0.027 58.132 58.100 0.008 0.000 1.465 83 Y CB 0.697 39.165 38.460 0.012 0.000 1.283 83 Y HN -0.248 nan 8.280 nan 0.000 0.563 84 R N 3.912 124.008 120.500 -0.674 0.000 2.509 84 R HA 0.248 4.588 4.340 -0.000 0.000 0.297 84 R C 0.638 176.512 176.300 -0.710 0.000 0.951 84 R CA 0.400 56.179 56.100 -0.536 0.000 1.103 84 R CB 0.238 30.384 30.300 -0.257 0.000 1.283 84 R HN 0.843 nan 8.270 nan 0.000 0.534 85 G N 0.755 108.719 108.800 -1.394 0.000 2.563 85 G HA2 0.095 4.055 3.960 -0.000 0.000 0.283 85 G HA3 0.095 4.055 3.960 -0.000 0.000 0.283 85 G C -0.517 174.209 174.900 -0.289 0.000 1.309 85 G CA -0.411 44.291 45.100 -0.662 0.000 1.022 85 G HN 0.130 nan 8.290 nan 0.000 0.501 86 E N -1.199 119.013 120.200 0.021 0.000 2.383 86 E HA 0.222 4.572 4.350 -0.000 0.000 0.264 86 E C -0.364 176.377 176.600 0.235 0.000 1.050 86 E CA -0.539 55.919 56.400 0.096 0.000 0.896 86 E CB 0.830 30.570 29.700 0.068 0.000 0.982 86 E HN 0.061 nan 8.360 nan 0.000 0.424 87 V N 5.643 125.663 119.914 0.178 0.000 2.455 87 V HA 0.128 4.248 4.120 -0.000 0.000 0.273 87 V C 0.124 176.277 176.094 0.098 0.000 1.045 87 V CA -0.092 62.306 62.300 0.163 0.000 0.976 87 V CB 0.765 32.658 31.823 0.117 0.000 0.993 87 V HN 0.573 nan 8.190 nan 0.000 0.475 88 K N 4.017 124.462 120.400 0.075 0.000 2.164 88 K HA 0.586 4.906 4.320 -0.000 0.000 0.258 88 K C -0.866 175.756 176.600 0.037 0.000 0.951 88 K CA -0.710 55.608 56.287 0.051 0.000 0.844 88 K CB 2.415 34.941 32.500 0.043 0.000 1.099 88 K HN 0.343 nan 8.250 nan 0.000 0.435 89 V N 4.408 124.345 119.914 0.038 0.000 2.257 89 V HA 0.179 4.299 4.120 -0.000 0.000 0.269 89 V C -0.119 175.999 176.094 0.039 0.000 1.040 89 V CA -0.866 61.457 62.300 0.037 0.000 0.813 89 V CB 0.332 32.180 31.823 0.041 0.000 1.065 89 V HN 0.541 nan 8.190 nan 0.000 0.457 90 I N 5.834 126.424 120.570 0.035 0.000 2.587 90 I HA 0.102 4.272 4.170 -0.000 0.000 0.284 90 I C 0.142 176.295 176.117 0.061 0.000 1.134 90 I CA 0.831 62.157 61.300 0.044 0.000 1.410 90 I CB 0.122 38.142 38.000 0.034 0.000 1.392 90 I HN 0.349 nan 8.210 nan 0.000 0.545 91 L N 7.256 128.523 121.223 0.073 0.000 2.341 91 L HA 0.402 4.741 4.340 -0.000 0.000 0.278 91 L C -0.956 175.992 176.870 0.130 0.000 1.005 91 L CA -0.957 53.932 54.840 0.082 0.000 0.818 91 L CB 1.411 43.501 42.059 0.050 0.000 1.259 91 L HN 0.429 nan 8.230 nan 0.000 0.418 92 Y N 3.821 124.123 120.300 0.002 0.000 2.331 92 Y HA 0.319 4.869 4.550 -0.000 0.000 0.338 92 Y C -0.063 175.838 175.900 0.001 0.000 0.976 92 Y CA -0.787 57.316 58.100 0.005 0.000 1.137 92 Y CB 1.179 39.641 38.460 0.003 0.000 1.172 92 Y HN 0.484 nan 8.280 nan 0.000 0.478 93 N N 3.868 122.232 118.700 -0.559 0.000 2.437 93 N HA 0.036 4.776 4.740 -0.000 0.000 0.243 93 N C 0.561 175.648 175.510 -0.704 0.000 1.041 93 N CA 0.363 53.151 53.050 -0.438 0.000 0.940 93 N CB 1.113 39.462 38.487 -0.231 0.000 1.133 93 N HN 0.865 nan 8.380 nan 0.000 0.506 94 T N -0.971 113.324 114.554 -0.431 0.000 3.118 94 T HA -0.026 4.324 4.350 -0.000 0.000 0.260 94 T C 1.125 175.744 174.700 -0.136 0.000 1.139 94 T CA 0.283 62.233 62.100 -0.250 0.000 1.085 94 T CB -0.374 68.501 68.868 0.012 0.000 0.934 94 T HN 0.502 nan 8.240 nan 0.000 0.518 95 T N -0.541 113.934 114.554 -0.132 0.000 2.902 95 T HA 0.362 4.712 4.350 -0.000 0.000 0.280 95 T C 0.832 175.498 174.700 -0.056 0.000 0.992 95 T CA -0.823 61.236 62.100 -0.068 0.000 1.015 95 T CB 1.389 70.234 68.868 -0.039 0.000 1.044 95 T HN -0.086 nan 8.240 nan 0.000 0.520 96 E N 0.003 120.185 120.200 -0.030 0.000 2.427 96 E HA 0.041 4.391 4.350 -0.000 0.000 0.196 96 E C 0.930 177.525 176.600 -0.008 0.000 1.028 96 E CA 0.303 56.692 56.400 -0.018 0.000 0.864 96 E CB 0.041 29.734 29.700 -0.012 0.000 0.813 96 E HN 0.595 nan 8.360 nan 0.000 0.514 97 R N 1.403 121.905 120.500 0.003 0.000 2.536 97 R HA 0.151 4.491 4.340 -0.000 0.000 0.279 97 R C -0.524 175.805 176.300 0.048 0.000 1.001 97 R CA -0.557 55.560 56.100 0.028 0.000 1.027 97 R CB 0.880 31.208 30.300 0.047 0.000 1.096 97 R HN -0.268 nan 8.270 nan 0.000 0.502 98 D N 0.755 121.185 120.400 0.050 0.000 2.384 98 D HA 0.127 4.767 4.640 -0.000 0.000 0.244 98 D C -1.289 175.092 176.300 0.135 0.000 1.251 98 D CA 0.594 54.629 54.000 0.058 0.000 0.961 98 D CB 0.386 41.198 40.800 0.020 0.000 1.116 98 D HN 0.406 nan 8.370 nan 0.000 0.484 99 Y N -0.294 119.994 120.300 -0.021 0.000 2.401 99 Y HA 0.418 4.968 4.550 -0.000 0.000 0.330 99 Y C -1.397 174.462 175.900 -0.069 0.000 1.071 99 Y CA -0.728 57.347 58.100 -0.042 0.000 1.049 99 Y CB 0.784 39.210 38.460 -0.057 0.000 1.239 99 Y HN 0.235 nan 8.280 nan 0.000 0.437 100 I N 7.333 127.375 120.570 -0.880 0.000 2.359 100 I HA 0.420 4.590 4.170 -0.000 0.000 0.294 100 I C -0.612 175.131 176.117 -0.623 0.000 0.987 100 I CA -0.524 60.430 61.300 -0.578 0.000 1.225 100 I CB 1.360 39.147 38.000 -0.357 0.000 1.366 100 I HN 0.499 nan 8.210 nan 0.000 0.466 101 I N 6.509 126.919 120.570 -0.267 0.000 2.406 101 I HA 0.345 4.515 4.170 -0.000 0.000 0.290 101 I C -0.369 175.694 176.117 -0.089 0.000 0.999 101 I CA -0.708 60.514 61.300 -0.130 0.000 1.124 101 I CB 1.423 39.421 38.000 -0.003 0.000 1.289 101 I HN 0.517 nan 8.210 nan 0.000 0.441 102 K N 5.692 126.047 120.400 -0.075 0.000 2.156 102 K HA 0.488 4.808 4.320 -0.000 0.000 0.254 102 K C -0.648 175.938 176.600 -0.024 0.000 0.950 102 K CA -1.084 55.172 56.287 -0.050 0.000 0.849 102 K CB 1.599 34.067 32.500 -0.054 0.000 1.100 102 K HN 0.379 nan 8.250 nan 0.000 0.434 103 K N 0.490 120.880 120.400 -0.016 0.000 2.524 103 K HA -0.073 4.247 4.320 -0.000 0.000 0.279 103 K C 0.962 177.560 176.600 -0.002 0.000 0.993 103 K CA 1.312 57.596 56.287 -0.005 0.000 1.030 103 K CB 0.132 32.629 32.500 -0.004 0.000 0.891 103 K HN 0.967 nan 8.250 nan 0.000 0.488 104 G N 2.237 111.040 108.800 0.005 0.000 2.217 104 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.246 104 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.246 104 G C -0.312 174.596 174.900 0.012 0.000 0.990 104 G CA -0.064 45.041 45.100 0.009 0.000 0.627 104 G HN 0.657 nan 8.290 nan 0.000 0.522 105 D N 1.026 121.432 120.400 0.011 0.000 2.382 105 D HA 0.481 5.121 4.640 -0.000 0.000 0.245 105 D C 0.894 177.211 176.300 0.028 0.000 1.120 105 D CA -0.063 53.948 54.000 0.018 0.000 0.890 105 D CB 0.506 41.316 40.800 0.016 0.000 1.201 105 D HN 0.166 nan 8.370 nan 0.000 0.433 106 R N 1.819 122.337 120.500 0.032 0.000 2.291 106 R HA 0.166 4.505 4.340 -0.000 0.000 0.333 106 R C 1.081 177.404 176.300 0.037 0.000 1.082 106 R CA -0.088 56.033 56.100 0.035 0.000 0.948 106 R CB -0.439 29.881 30.300 0.034 0.000 1.009 106 R HN 0.528 nan 8.270 nan 0.000 0.460 107 I N -1.539 119.054 120.570 0.039 0.000 3.603 107 I HA 0.440 4.610 4.170 -0.000 0.000 0.297 107 I C 0.564 176.699 176.117 0.031 0.000 1.269 107 I CA 0.094 61.417 61.300 0.038 0.000 1.361 107 I CB 0.281 38.308 38.000 0.044 0.000 1.063 107 I HN 0.408 nan 8.210 nan 0.000 0.448 108 A N 1.476 124.318 122.820 0.036 0.000 2.573 108 A HA 0.652 4.972 4.320 -0.000 0.000 0.310 108 A C -1.686 175.925 177.584 0.045 0.000 1.142 108 A CA -0.604 51.456 52.037 0.037 0.000 0.620 108 A CB 0.748 19.772 19.000 0.040 0.000 1.382 108 A HN 0.388 nan 8.150 nan 0.000 0.545 109 Q N -0.151 119.678 119.800 0.048 0.000 2.289 109 Q HA 0.661 5.001 4.340 -0.000 0.000 0.270 109 Q C -1.872 174.173 176.000 0.075 0.000 1.038 109 Q CA -0.778 55.061 55.803 0.061 0.000 0.812 109 Q CB 1.899 30.661 28.738 0.039 0.000 1.300 109 Q HN 0.951 nan 8.270 nan 0.000 0.427 110 L N 3.986 125.281 121.223 0.121 0.000 2.268 110 L HA 0.477 4.816 4.340 -0.000 0.000 0.289 110 L C -1.278 175.696 176.870 0.173 0.000 1.064 110 L CA -0.214 54.700 54.840 0.123 0.000 0.824 110 L CB 0.543 42.663 42.059 0.103 0.000 1.202 110 L HN 0.708 nan 8.230 nan 0.000 0.433 111 I N 6.003 126.613 120.570 0.067 0.000 2.353 111 I HA 0.222 4.392 4.170 -0.000 0.000 0.293 111 I C -0.376 175.720 176.117 -0.036 0.000 0.992 111 I CA -0.590 60.731 61.300 0.035 0.000 1.268 111 I CB 1.360 39.345 38.000 -0.026 0.000 1.387 111 I HN 0.459 nan 8.210 nan 0.000 0.478 112 L N 7.177 128.412 121.223 0.019 0.000 2.288 112 L HA 0.319 4.659 4.340 -0.000 0.000 0.283 112 L C -0.031 176.768 176.870 -0.118 0.000 1.072 112 L CA -0.304 54.502 54.840 -0.057 0.000 0.862 112 L CB -0.106 41.978 42.059 0.041 0.000 1.245 112 L HN 0.573 nan 8.230 nan 0.000 0.432 113 E N 3.300 123.331 120.200 -0.282 0.000 2.227 113 E HA 0.251 4.600 4.350 -0.000 0.000 0.282 113 E C -0.713 175.810 176.600 -0.129 0.000 1.015 113 E CA -0.613 55.649 56.400 -0.231 0.000 0.823 113 E CB 1.378 30.875 29.700 -0.338 0.000 1.081 113 E HN 0.481 nan 8.360 nan 0.000 0.396 114 Q N 2.806 122.584 119.800 -0.036 0.000 2.304 114 Q HA 0.382 4.722 4.340 -0.000 0.000 0.260 114 Q C 0.189 176.222 176.000 0.055 0.000 0.965 114 Q CA 0.082 55.893 55.803 0.013 0.000 0.898 114 Q CB 0.801 29.547 28.738 0.013 0.000 1.196 114 Q HN 0.525 nan 8.270 nan 0.000 0.402 115 I N -1.811 118.808 120.570 0.082 0.000 3.457 115 I HA 0.814 4.984 4.170 -0.000 0.000 0.307 115 I C -0.695 175.460 176.117 0.064 0.000 1.138 115 I CA -1.468 59.890 61.300 0.097 0.000 0.974 115 I CB 1.882 39.978 38.000 0.160 0.000 1.324 115 I HN 0.357 nan 8.210 nan 0.000 0.485 116 V N -1.239 118.706 119.914 0.053 0.000 2.925 116 V HA 0.751 4.871 4.120 -0.000 0.000 0.311 116 V C -0.226 175.886 176.094 0.029 0.000 1.104 116 V CA 0.049 62.371 62.300 0.035 0.000 0.954 116 V CB 1.349 33.188 31.823 0.026 0.000 1.022 116 V HN 0.967 nan 8.190 nan 0.000 0.427 117 T N 0.483 115.051 114.554 0.023 0.000 3.624 117 T HA 0.487 4.837 4.350 -0.000 0.000 0.244 117 T C -1.444 173.262 174.700 0.011 0.000 1.063 117 T CA -0.579 61.530 62.100 0.015 0.000 1.252 117 T CB -0.179 68.699 68.868 0.017 0.000 1.021 117 T HN 0.915 nan 8.240 nan 0.000 0.590 118 P HA 0.447 nan 4.420 nan 0.000 0.273 118 P C 0.720 178.023 177.300 0.005 0.000 1.250 118 P CA -0.215 62.890 63.100 0.008 0.000 0.793 118 P CB 0.410 32.115 31.700 0.008 0.000 1.011 119 G N -0.582 108.220 108.800 0.004 0.000 2.667 119 G HA2 0.395 4.355 3.960 -0.000 0.000 0.250 119 G HA3 0.395 4.355 3.960 -0.000 0.000 0.250 119 G C -0.697 174.203 174.900 0.001 0.000 1.212 119 G CA -0.561 44.541 45.100 0.002 0.000 0.874 119 G HN 0.385 nan 8.290 nan 0.000 0.561 120 V N 0.685 120.599 119.914 -0.000 0.000 2.384 120 V HA 0.627 4.747 4.120 -0.000 0.000 0.287 120 V C 0.522 176.616 176.094 -0.001 0.000 1.020 120 V CA -0.594 61.706 62.300 -0.001 0.000 0.850 120 V CB 0.849 32.670 31.823 -0.003 0.000 0.987 120 V HN 1.053 nan 8.190 nan 0.000 0.436 121 A N 4.861 127.680 122.820 -0.001 0.000 2.325 121 A HA 0.879 5.199 4.320 -0.000 0.000 0.333 121 A C -0.601 176.982 177.584 -0.001 0.000 1.155 121 A CA -0.568 51.469 52.037 -0.001 0.000 0.814 121 A CB 1.519 20.519 19.000 0.000 0.000 1.206 121 A HN 0.644 nan 8.150 nan 0.000 0.482 122 V N 2.467 122.381 119.914 -0.001 0.000 2.427 122 V HA 0.590 4.710 4.120 -0.000 0.000 0.286 122 V C 0.328 176.421 176.094 -0.001 0.000 1.034 122 V CA -0.240 62.059 62.300 -0.002 0.000 0.893 122 V CB 0.872 32.693 31.823 -0.002 0.000 0.982 122 V HN 1.056 nan 8.190 nan 0.000 0.452 123 V N 3.263 123.176 119.914 -0.001 0.000 3.156 123 V HA 0.633 4.753 4.120 -0.000 0.000 0.311 123 V C -0.082 176.011 176.094 -0.001 0.000 1.208 123 V CA -0.611 61.688 62.300 -0.001 0.000 1.063 123 V CB 2.108 33.931 31.823 -0.001 0.000 1.098 123 V HN 0.444 nan 8.190 nan 0.000 0.452 124 L N 0.397 121.620 121.223 -0.001 0.000 2.575 124 L HA 0.547 4.887 4.340 -0.000 0.000 0.228 124 L C 0.334 177.203 176.870 -0.001 0.000 1.075 124 L CA 1.057 55.897 54.840 -0.001 0.000 0.867 124 L CB -0.272 41.786 42.059 -0.001 0.000 1.097 124 L HN 0.966 nan 8.230 nan 0.000 0.485 125 D N -0.844 119.556 120.400 -0.001 0.000 2.736 125 D HA 0.247 4.887 4.640 -0.000 0.000 0.243 125 D C 0.552 176.851 176.300 -0.000 0.000 1.304 125 D CA -0.173 53.827 54.000 -0.001 0.000 0.934 125 D CB 1.435 42.234 40.800 -0.000 0.000 1.382 125 D HN -0.051 nan 8.370 nan 0.000 0.571 126 L N 1.355 122.578 121.223 -0.001 0.000 2.341 126 L HA 0.133 4.472 4.340 -0.000 0.000 0.214 126 L C 1.197 178.067 176.870 0.000 0.000 1.115 126 L CA 0.293 55.133 54.840 -0.000 0.000 0.820 126 L CB -0.080 41.979 42.059 -0.000 0.000 0.944 126 L HN 0.156 nan 8.230 nan 0.000 0.452 127 S N -0.663 115.037 115.700 0.000 0.000 2.645 127 S HA 0.282 4.752 4.470 -0.000 0.000 0.266 127 S C -0.216 174.384 174.600 0.000 0.000 1.258 127 S CA -0.565 57.635 58.200 0.000 0.000 0.990 127 S CB 1.375 64.575 63.200 0.000 0.000 0.967 127 S HN 0.348 nan 8.310 nan 0.000 0.556 128 D N 0.000 120.400 120.400 0.001 0.000 6.856 128 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 128 D CA 0.000 54.000 54.000 0.001 0.000 0.868 128 D CB 0.000 40.800 40.800 0.000 0.000 0.688 128 D HN 0.000 nan 8.370 nan 0.000 0.683