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 2qbc_1_J DATA FIRST_RESID 1 DATA SEQUENCE MKTFTAKPET VKRDWYVVDA TGKTLGRLAT ELARRLRGKH KAEYTPHVDT DATA SEQUENCE GDYIIVLNAD KVAVTGNKRT DKVYYHHTGH IGGIKQATFE EMIARRPERV DATA SEQUENCE IEIAVKGMLP KGPLGRAMFR KLKVYAGNEH NHAAQQPQVL DI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.325 176.300 0.041 0.000 1.140 1 M CA 0.000 55.322 55.300 0.037 0.000 0.988 1 M CB 0.000 32.623 32.600 0.039 0.000 1.302 2 K N 1.754 122.188 120.400 0.056 0.000 2.335 2 K HA 0.243 4.563 4.320 0.000 0.000 0.341 2 K C -0.964 175.688 176.600 0.085 0.000 1.578 2 K CA -0.094 56.230 56.287 0.060 0.000 1.032 2 K CB -0.268 32.251 32.500 0.032 0.000 1.422 2 K HN 0.404 nan 8.250 nan 0.000 0.478 3 T N -0.060 114.584 114.554 0.149 0.000 2.854 3 T HA -0.006 4.345 4.350 0.000 0.000 0.336 3 T C 0.611 175.367 174.700 0.094 0.000 1.095 3 T CA -0.441 61.808 62.100 0.248 0.000 1.118 3 T CB 0.348 69.495 68.868 0.465 0.000 1.025 3 T HN 0.367 nan 8.240 nan 0.000 0.549 4 F N 1.071 120.896 119.950 -0.208 0.000 2.689 4 F HA 0.163 4.690 4.527 0.000 0.000 0.312 4 F C 1.172 176.396 175.800 -0.960 0.000 1.119 4 F CA 1.503 59.154 58.000 -0.581 0.000 1.329 4 F CB 0.309 38.973 39.000 -0.560 0.000 1.024 4 F HN 0.872 nan 8.300 nan 0.000 0.643 5 T N 3.937 117.470 114.554 -1.702 0.000 3.888 5 T HA 0.462 4.812 4.350 0.000 0.000 0.274 5 T C -0.747 173.223 174.700 -1.216 0.000 0.639 5 T CA -0.221 61.199 62.100 -1.133 0.000 1.047 5 T CB -0.857 67.726 68.868 -0.475 0.000 1.111 5 T HN 1.097 nan 8.240 nan 0.000 0.497 6 A N 4.762 126.831 122.820 -1.251 0.000 2.624 6 A HA 0.416 4.736 4.320 0.000 0.000 0.231 6 A C 0.387 177.762 177.584 -0.348 0.000 1.034 6 A CA 0.431 52.105 52.037 -0.606 0.000 0.754 6 A CB 0.205 19.100 19.000 -0.174 0.000 0.953 6 A HN 0.675 nan 8.150 nan 0.000 0.509 7 K N 3.130 123.419 120.400 -0.185 0.000 2.185 7 K HA 0.327 4.647 4.320 0.000 0.000 0.269 7 K C -2.481 174.090 176.600 -0.048 0.000 0.987 7 K CA -2.182 54.043 56.287 -0.102 0.000 0.865 7 K CB 0.916 33.378 32.500 -0.063 0.000 1.090 7 K HN 0.261 nan 8.250 nan 0.000 0.450 8 P HA -0.159 nan 4.420 nan 0.000 0.231 8 P C 0.200 177.506 177.300 0.011 0.000 1.154 8 P CA 1.305 64.399 63.100 -0.009 0.000 0.762 8 P CB 0.440 32.141 31.700 0.002 0.000 0.790 9 E N -2.127 118.079 120.200 0.010 0.000 2.207 9 E HA -0.012 4.338 4.350 0.000 0.000 0.197 9 E C 1.202 177.821 176.600 0.033 0.000 0.914 9 E CA 0.926 57.340 56.400 0.023 0.000 0.914 9 E CB -1.166 28.545 29.700 0.018 0.000 0.893 9 E HN 0.120 nan 8.360 nan 0.000 0.479 10 T N 0.159 114.732 114.554 0.032 0.000 3.953 10 T HA 0.215 4.565 4.350 0.000 0.000 0.236 10 T C 0.219 174.958 174.700 0.064 0.000 0.861 10 T CA -0.330 61.800 62.100 0.050 0.000 0.909 10 T CB -1.121 67.784 68.868 0.061 0.000 1.240 10 T HN -0.218 nan 8.240 nan 0.000 0.683 11 V N 2.394 122.344 119.914 0.060 0.000 2.617 11 V HA 0.363 4.483 4.120 0.000 0.000 0.298 11 V C 1.487 177.633 176.094 0.087 0.000 1.048 11 V CA -1.006 61.336 62.300 0.070 0.000 0.964 11 V CB 1.732 33.593 31.823 0.063 0.000 1.004 11 V HN 0.555 nan 8.190 nan 0.000 0.466 12 K N 3.020 123.478 120.400 0.097 0.000 2.102 12 K HA 0.162 4.482 4.320 0.000 0.000 0.206 12 K C 0.955 177.649 176.600 0.156 0.000 1.031 12 K CA 0.167 56.522 56.287 0.114 0.000 0.962 12 K CB 0.037 32.605 32.500 0.113 0.000 0.811 12 K HN 0.512 nan 8.250 nan 0.000 0.453 13 R N 0.676 121.285 120.500 0.182 0.000 2.064 13 R HA -0.173 4.167 4.340 0.000 0.000 0.083 13 R C -0.739 175.759 176.300 0.330 0.000 0.934 13 R CA 2.083 58.349 56.100 0.276 0.000 1.811 13 R CB -2.543 27.991 30.300 0.390 0.000 0.414 13 R HN 0.782 nan 8.270 nan 0.000 0.707 14 D N -1.129 119.438 120.400 0.279 0.000 10.657 14 D HA -0.188 4.452 4.640 0.000 0.000 0.325 14 D C -0.592 175.855 176.300 0.245 0.000 3.084 14 D CA 1.454 55.585 54.000 0.217 0.000 2.723 14 D CB -0.565 40.361 40.800 0.211 0.000 1.185 14 D HN 0.249 nan 8.370 nan 0.000 0.923 15 W N 1.064 122.290 121.300 -0.124 0.000 2.359 15 W HA 0.582 5.242 4.660 0.000 0.000 0.344 15 W C 0.429 176.760 176.519 -0.313 0.000 1.170 15 W CA 0.160 57.473 57.345 -0.052 0.000 1.296 15 W CB 0.626 30.013 29.460 -0.120 0.000 1.197 15 W HN 0.348 nan 8.180 nan 0.000 0.618 16 Y N -0.584 119.881 120.300 0.275 0.000 2.744 16 Y HA 0.666 5.216 4.550 0.000 0.000 0.330 16 Y C -0.685 175.296 175.900 0.135 0.000 1.263 16 Y CA -1.398 56.795 58.100 0.154 0.000 1.065 16 Y CB 1.302 39.800 38.460 0.063 0.000 1.306 16 Y HN -0.017 nan 8.280 nan 0.000 0.459 17 V N 1.196 121.250 119.914 0.233 0.000 2.932 17 V HA 0.768 4.888 4.120 0.000 0.000 0.307 17 V C -1.454 174.674 176.094 0.056 0.000 1.147 17 V CA -0.770 61.577 62.300 0.077 0.000 0.951 17 V CB 2.207 33.979 31.823 -0.084 0.000 1.031 17 V HN 0.576 nan 8.190 nan 0.000 0.426 18 V N 2.121 122.050 119.914 0.025 0.000 3.178 18 V HA 0.694 4.814 4.120 0.000 0.000 0.302 18 V C -2.106 173.998 176.094 0.017 0.000 1.262 18 V CA -0.379 61.933 62.300 0.021 0.000 1.030 18 V CB 2.558 34.394 31.823 0.021 0.000 1.074 18 V HN 1.013 nan 8.190 nan 0.000 0.438 19 D N 4.111 124.521 120.400 0.017 0.000 2.454 19 D HA 0.586 5.226 4.640 0.000 0.000 0.247 19 D C 0.030 176.348 176.300 0.028 0.000 1.129 19 D CA 0.102 54.116 54.000 0.023 0.000 0.877 19 D CB 1.563 42.373 40.800 0.017 0.000 1.082 19 D HN 0.904 nan 8.370 nan 0.000 0.537 20 A N 3.676 126.518 122.820 0.037 0.000 2.906 20 A HA 0.385 4.705 4.320 0.000 0.000 0.289 20 A C 0.940 178.552 177.584 0.046 0.000 1.675 20 A CA -0.069 51.993 52.037 0.042 0.000 1.372 20 A CB -0.292 18.739 19.000 0.051 0.000 1.091 20 A HN 0.586 nan 8.150 nan 0.000 0.579 21 T N 1.115 115.693 114.554 0.039 0.000 3.608 21 T HA 0.165 4.515 4.350 0.000 0.000 0.213 21 T C 1.992 176.718 174.700 0.042 0.000 0.897 21 T CA 0.747 62.871 62.100 0.040 0.000 1.533 21 T CB -0.614 68.272 68.868 0.031 0.000 1.504 21 T HN 0.558 nan 8.240 nan 0.000 0.446 22 G N 2.720 111.540 108.800 0.033 0.000 2.708 22 G HA2 -0.027 3.933 3.960 0.000 0.000 0.210 22 G HA3 -0.027 3.933 3.960 0.000 0.000 0.210 22 G C 0.408 175.326 174.900 0.031 0.000 1.141 22 G CA 0.151 45.269 45.100 0.030 0.000 0.788 22 G HN 0.203 nan 8.290 nan 0.000 0.531 23 K N 0.928 121.348 120.400 0.035 0.000 2.382 23 K HA 0.084 4.404 4.320 0.000 0.000 0.275 23 K C 1.527 178.151 176.600 0.040 0.000 1.009 23 K CA 0.255 56.562 56.287 0.033 0.000 0.970 23 K CB 0.775 33.297 32.500 0.036 0.000 0.934 23 K HN 0.175 nan 8.250 nan 0.000 0.479 24 T N -0.046 114.524 114.554 0.028 0.000 3.160 24 T HA 0.010 4.360 4.350 0.000 0.000 0.257 24 T C 0.884 175.600 174.700 0.027 0.000 1.147 24 T CA -0.513 61.600 62.100 0.020 0.000 1.064 24 T CB -0.326 68.544 68.868 0.003 0.000 0.949 24 T HN 0.514 nan 8.240 nan 0.000 0.526 25 L N -0.329 120.924 121.223 0.050 0.000 0.586 25 L HA -0.176 4.164 4.340 0.000 0.000 0.356 25 L C 1.016 177.914 176.870 0.046 0.000 1.004 25 L CA 1.580 56.464 54.840 0.072 0.000 1.223 25 L CB -1.410 40.718 42.059 0.115 0.000 0.012 25 L HN 0.890 nan 8.230 nan 0.000 0.092 26 G N 3.875 112.710 108.800 0.058 0.000 4.825 26 G HA2 -0.453 3.507 3.960 0.000 0.000 0.224 26 G HA3 -0.453 3.507 3.960 0.000 0.000 0.224 26 G C 1.128 176.044 174.900 0.028 0.000 1.356 26 G CA 1.039 46.164 45.100 0.043 0.000 0.966 26 G HN 0.946 nan 8.290 nan 0.000 0.690 27 R N 0.782 121.292 120.500 0.017 0.000 2.211 27 R HA 0.026 4.366 4.340 0.000 0.000 0.240 27 R C 2.729 179.036 176.300 0.011 0.000 1.144 27 R CA 1.771 57.877 56.100 0.010 0.000 0.992 27 R CB -0.278 30.025 30.300 0.005 0.000 0.869 27 R HN 0.692 nan 8.270 nan 0.000 0.462 28 L N -2.082 119.152 121.223 0.018 0.000 2.316 28 L HA 0.301 4.641 4.340 0.000 0.000 0.207 28 L C 2.220 179.100 176.870 0.017 0.000 1.070 28 L CA 1.001 55.850 54.840 0.014 0.000 0.820 28 L CB -0.209 41.862 42.059 0.021 0.000 0.992 28 L HN -0.038 nan 8.230 nan 0.000 0.466 29 A N 0.155 122.995 122.820 0.032 0.000 1.908 29 A HA -0.239 4.081 4.320 0.000 0.000 0.218 29 A C 2.390 179.991 177.584 0.029 0.000 1.181 29 A CA 2.455 54.516 52.037 0.040 0.000 0.627 29 A CB -1.428 17.609 19.000 0.062 0.000 0.818 29 A HN 0.573 nan 8.150 nan 0.000 0.445 30 T N -1.036 113.533 114.554 0.025 0.000 2.635 30 T HA -0.243 4.107 4.350 0.000 0.000 0.267 30 T C 1.904 176.611 174.700 0.011 0.000 1.040 30 T CA 2.252 64.363 62.100 0.019 0.000 1.156 30 T CB -0.299 68.577 68.868 0.014 0.000 0.863 30 T HN 0.548 nan 8.240 nan 0.000 0.430 31 E N 0.409 120.611 120.200 0.002 0.000 2.051 31 E HA -0.038 4.312 4.350 0.000 0.000 0.192 31 E C 2.260 178.850 176.600 -0.016 0.000 0.991 31 E CA 1.192 57.586 56.400 -0.011 0.000 0.799 31 E CB -0.660 29.024 29.700 -0.026 0.000 0.748 31 E HN 0.593 nan 8.360 nan 0.000 0.449 32 L N -0.102 121.111 121.223 -0.016 0.000 1.997 32 L HA -0.303 4.037 4.340 0.000 0.000 0.216 32 L C 2.500 179.358 176.870 -0.021 0.000 1.074 32 L CA 1.635 56.459 54.840 -0.027 0.000 0.763 32 L CB -0.676 41.375 42.059 -0.012 0.000 0.890 32 L HN 0.245 nan 8.230 nan 0.000 0.434 33 A N -0.574 122.248 122.820 0.002 0.000 1.883 33 A HA -0.246 4.074 4.320 0.000 0.000 0.217 33 A C 2.437 180.023 177.584 0.004 0.000 1.186 33 A CA 1.651 53.694 52.037 0.010 0.000 0.624 33 A CB -0.635 18.382 19.000 0.028 0.000 0.822 33 A HN 0.295 nan 8.150 nan 0.000 0.444 34 R N -0.659 119.849 120.500 0.013 0.000 2.127 34 R HA -0.150 4.190 4.340 0.000 0.000 0.238 34 R C 2.230 178.566 176.300 0.060 0.000 1.134 34 R CA 1.680 57.797 56.100 0.027 0.000 0.975 34 R CB -0.317 30.006 30.300 0.038 0.000 0.865 34 R HN 0.405 nan 8.270 nan 0.000 0.447 35 R N 0.097 120.631 120.500 0.057 0.000 2.057 35 R HA -0.002 4.338 4.340 0.000 0.000 0.229 35 R C 2.177 178.482 176.300 0.009 0.000 1.136 35 R CA 0.924 57.081 56.100 0.094 0.000 0.952 35 R CB -0.758 29.521 30.300 -0.036 0.000 0.848 35 R HN 0.113 nan 8.270 nan 0.000 0.430 36 L N 0.554 121.744 121.223 -0.055 0.000 2.127 36 L HA -0.102 4.238 4.340 0.000 0.000 0.211 36 L C 2.202 179.017 176.870 -0.092 0.000 1.089 36 L CA 1.670 56.444 54.840 -0.110 0.000 0.757 36 L CB -0.932 41.058 42.059 -0.114 0.000 0.899 36 L HN 0.241 nan 8.230 nan 0.000 0.434 37 R N -0.264 120.201 120.500 -0.060 0.000 2.200 37 R HA 0.034 4.374 4.340 0.000 0.000 0.208 37 R C 1.009 177.250 176.300 -0.099 0.000 1.033 37 R CA 0.704 56.768 56.100 -0.060 0.000 1.000 37 R CB 0.059 30.338 30.300 -0.034 0.000 0.906 37 R HN 0.426 nan 8.270 nan 0.000 0.462 38 G N 1.784 110.496 108.800 -0.147 0.000 2.246 38 G HA2 -0.329 3.631 3.960 0.000 0.000 0.273 38 G HA3 -0.329 3.631 3.960 0.000 0.000 0.273 38 G C 0.466 175.161 174.900 -0.343 0.000 1.055 38 G CA 0.744 45.642 45.100 -0.336 0.000 0.851 38 G HN 0.376 nan 8.290 nan 0.000 0.500 39 K N 0.039 120.313 120.400 -0.210 0.000 2.296 39 K HA 0.011 4.331 4.320 0.000 0.000 0.200 39 K C 2.128 178.670 176.600 -0.096 0.000 1.048 39 K CA 1.725 57.946 56.287 -0.109 0.000 0.966 39 K CB -0.216 32.265 32.500 -0.032 0.000 0.754 39 K HN 0.831 nan 8.250 nan 0.000 0.466 40 H N -1.328 117.731 119.070 -0.019 0.000 2.462 40 H HA 0.121 4.677 4.556 0.000 0.000 0.292 40 H C 0.473 175.798 175.328 -0.005 0.000 1.049 40 H CA 0.651 56.687 56.048 -0.020 0.000 1.334 40 H CB -0.066 29.671 29.762 -0.042 0.000 1.404 40 H HN 0.019 nan 8.280 nan 0.000 0.544 41 K N 0.526 120.773 120.400 -0.256 0.000 2.976 41 K HA 0.512 4.832 4.320 0.000 0.000 0.335 41 K C 0.428 177.012 176.600 -0.027 0.000 0.990 41 K CA -0.167 56.084 56.287 -0.062 0.000 1.231 41 K CB 0.136 32.565 32.500 -0.118 0.000 1.331 41 K HN 0.186 nan 8.250 nan 0.000 0.556 42 A N 1.872 124.690 122.820 -0.003 0.000 3.293 42 A HA 0.017 4.337 4.320 0.000 0.000 0.282 42 A C 0.964 178.609 177.584 0.102 0.000 1.394 42 A CA -0.194 51.865 52.037 0.036 0.000 1.118 42 A CB -0.493 18.501 19.000 -0.011 0.000 1.133 42 A HN 0.688 nan 8.150 nan 0.000 0.627 43 E N 0.371 120.598 120.200 0.045 0.000 2.444 43 E HA -0.244 4.106 4.350 0.000 0.000 0.205 43 E C -0.062 176.637 176.600 0.165 0.000 1.054 43 E CA 0.385 56.815 56.400 0.050 0.000 0.873 43 E CB -0.233 29.457 29.700 -0.016 0.000 0.793 43 E HN 0.769 nan 8.360 nan 0.000 0.549 44 Y N 0.920 121.270 120.300 0.084 0.000 2.736 44 Y HA -0.181 4.369 4.550 0.000 0.000 0.403 44 Y C -0.103 175.837 175.900 0.066 0.000 1.421 44 Y CA 1.114 59.292 58.100 0.131 0.000 1.925 44 Y CB -0.356 38.268 38.460 0.274 0.000 1.356 44 Y HN -0.042 nan 8.280 nan 0.000 0.442 45 T N 4.984 119.705 114.554 0.278 0.000 5.011 45 T HA 0.033 4.383 4.350 0.000 0.000 0.146 45 T C -2.066 172.524 174.700 -0.183 0.000 0.520 45 T CA -0.388 61.645 62.100 -0.113 0.000 0.607 45 T CB -0.567 68.127 68.868 -0.289 0.000 0.856 45 T HN 0.388 nan 8.240 nan 0.000 0.335 46 P HA -0.116 nan 4.420 nan 0.000 0.221 46 P C 0.634 177.954 177.300 0.034 0.000 1.141 46 P CA 1.483 64.601 63.100 0.030 0.000 0.794 46 P CB -0.283 31.469 31.700 0.087 0.000 0.764 47 H N -4.054 115.027 119.070 0.019 0.000 2.505 47 H HA 0.471 5.027 4.556 0.000 0.000 0.289 47 H C -0.338 174.987 175.328 -0.005 0.000 1.052 47 H CA -0.570 55.481 56.048 0.004 0.000 1.156 47 H CB -0.236 29.526 29.762 0.001 0.000 1.507 47 H HN -0.182 nan 8.280 nan 0.000 0.548 48 V N 1.071 120.845 119.914 -0.233 0.000 2.623 48 V HA 0.072 4.192 4.120 0.000 0.000 0.304 48 V C -0.775 175.260 176.094 -0.098 0.000 1.054 48 V CA -1.117 61.085 62.300 -0.164 0.000 0.882 48 V CB 2.023 33.695 31.823 -0.251 0.000 1.002 48 V HN 0.350 nan 8.190 nan 0.000 0.424 49 D N 3.319 123.685 120.400 -0.058 0.000 2.367 49 D HA 0.120 4.760 4.640 0.000 0.000 0.255 49 D C 1.160 177.430 176.300 -0.050 0.000 1.300 49 D CA 0.478 54.445 54.000 -0.056 0.000 0.959 49 D CB 0.994 41.762 40.800 -0.054 0.000 1.064 49 D HN 0.736 nan 8.370 nan 0.000 0.509 50 T N 0.416 114.936 114.554 -0.057 0.000 3.134 50 T HA 0.354 4.704 4.350 0.000 0.000 0.260 50 T C 1.052 175.716 174.700 -0.061 0.000 1.027 50 T CA -0.369 61.708 62.100 -0.038 0.000 0.913 50 T CB 0.198 69.047 68.868 -0.031 0.000 1.046 50 T HN 0.250 nan 8.240 nan 0.000 0.553 51 G N 0.881 109.629 108.800 -0.087 0.000 2.636 51 G HA2 0.355 4.315 3.960 0.000 0.000 0.246 51 G HA3 0.355 4.315 3.960 0.000 0.000 0.246 51 G C -0.084 174.795 174.900 -0.036 0.000 1.216 51 G CA -0.432 44.612 45.100 -0.094 0.000 0.854 51 G HN 0.144 nan 8.290 nan 0.000 0.572 52 D N -0.725 119.705 120.400 0.050 0.000 1.802 52 D HA 0.028 4.668 4.640 0.000 0.000 0.271 52 D C 0.180 176.484 176.300 0.005 0.000 1.069 52 D CA 0.838 54.935 54.000 0.162 0.000 0.950 52 D CB 0.068 40.973 40.800 0.175 0.000 1.260 52 D HN 0.375 nan 8.370 nan 0.000 0.448 53 Y N -1.341 118.897 120.300 -0.103 0.000 2.957 53 Y HA 0.192 4.742 4.550 0.000 0.000 0.274 53 Y C -0.183 175.494 175.900 -0.371 0.000 1.065 53 Y CA -0.636 57.187 58.100 -0.462 0.000 1.273 53 Y CB 0.454 38.278 38.460 -1.061 0.000 1.358 53 Y HN 0.045 nan 8.280 nan 0.000 0.585 54 I N 3.425 123.991 120.570 -0.006 0.000 3.153 54 I HA -0.112 4.058 4.170 0.000 0.000 0.330 54 I C 0.037 176.137 176.117 -0.028 0.000 1.198 54 I CA 0.712 62.026 61.300 0.024 0.000 1.475 54 I CB -0.005 37.958 38.000 -0.061 0.000 1.295 54 I HN 0.228 nan 8.210 nan 0.000 0.540 55 I N 6.881 127.493 120.570 0.070 0.000 2.468 55 I HA 0.513 4.683 4.170 0.000 0.000 0.285 55 I C -0.392 175.794 176.117 0.115 0.000 1.039 55 I CA -1.034 60.332 61.300 0.110 0.000 1.074 55 I CB 1.356 39.532 38.000 0.294 0.000 1.228 55 I HN 0.281 nan 8.210 nan 0.000 0.436 56 V N 5.437 125.403 119.914 0.086 0.000 3.432 56 V HA 0.064 4.184 4.120 0.000 0.000 0.304 56 V C 0.663 176.838 176.094 0.135 0.000 1.107 56 V CA -0.002 62.347 62.300 0.081 0.000 1.153 56 V CB 1.330 33.188 31.823 0.059 0.000 1.072 56 V HN 0.812 nan 8.190 nan 0.000 0.485 57 L N 1.368 122.649 121.223 0.097 0.000 3.468 57 L HA 0.384 4.724 4.340 0.000 0.000 0.181 57 L C 1.685 178.621 176.870 0.111 0.000 1.344 57 L CA 0.917 55.818 54.840 0.102 0.000 1.236 57 L CB -0.603 41.472 42.059 0.027 0.000 1.635 57 L HN 0.632 nan 8.230 nan 0.000 0.759 58 N N 0.541 119.282 118.700 0.069 0.000 2.022 58 N HA -0.060 4.680 4.740 0.000 0.000 0.195 58 N C 1.435 176.980 175.510 0.059 0.000 1.063 58 N CA 2.337 55.424 53.050 0.060 0.000 0.851 58 N CB -0.499 38.013 38.487 0.042 0.000 1.050 58 N HN 0.625 nan 8.380 nan 0.000 0.425 59 A N 0.357 123.209 122.820 0.053 0.000 2.066 59 A HA -0.344 3.976 4.320 0.000 0.000 0.231 59 A C 1.353 178.958 177.584 0.035 0.000 0.465 59 A CA 2.183 54.250 52.037 0.051 0.000 1.110 59 A CB -2.564 16.466 19.000 0.051 0.000 1.434 59 A HN 0.675 nan 8.150 nan 0.000 0.706 60 D N -0.012 120.399 120.400 0.018 0.000 2.403 60 D HA -0.088 4.552 4.640 0.000 0.000 0.227 60 D C 0.921 177.223 176.300 0.004 0.000 0.995 60 D CA 1.470 55.463 54.000 -0.011 0.000 0.928 60 D CB -0.251 40.541 40.800 -0.012 0.000 0.887 60 D HN 0.730 nan 8.370 nan 0.000 0.529 61 K N 0.494 120.912 120.400 0.030 0.000 2.792 61 K HA 0.198 4.518 4.320 0.000 0.000 0.207 61 K C -0.464 176.174 176.600 0.063 0.000 1.103 61 K CA -0.342 55.970 56.287 0.041 0.000 1.048 61 K CB 2.017 34.537 32.500 0.034 0.000 0.777 61 K HN -0.044 nan 8.250 nan 0.000 0.468 62 V N 1.011 120.977 119.914 0.087 0.000 2.567 62 V HA 0.578 4.698 4.120 0.000 0.000 0.289 62 V C -0.074 176.115 176.094 0.159 0.000 1.049 62 V CA -0.434 61.934 62.300 0.113 0.000 0.969 62 V CB 1.215 33.115 31.823 0.128 0.000 0.995 62 V HN 0.385 nan 8.190 nan 0.000 0.471 63 A N 4.563 127.452 122.820 0.116 0.000 2.296 63 A HA 0.591 4.911 4.320 0.000 0.000 0.264 63 A C 0.600 178.234 177.584 0.083 0.000 1.097 63 A CA 0.450 52.548 52.037 0.101 0.000 0.811 63 A CB 1.437 20.468 19.000 0.052 0.000 1.072 63 A HN 1.504 nan 8.150 nan 0.000 0.495 64 V N -1.036 118.874 119.914 -0.007 0.000 3.309 64 V HA 0.281 4.401 4.120 0.000 0.000 0.268 64 V C 0.502 176.504 176.094 -0.154 0.000 1.631 64 V CA 1.468 63.666 62.300 -0.170 0.000 1.018 64 V CB -0.728 30.741 31.823 -0.590 0.000 0.841 64 V HN 1.619 nan 8.190 nan 0.000 0.418 65 T N -0.322 114.180 114.554 -0.087 0.000 0.541 65 T HA 0.186 4.536 4.350 0.000 0.000 0.774 65 T C 0.592 175.242 174.700 -0.083 0.000 0.992 65 T CA 0.722 62.782 62.100 -0.067 0.000 4.077 65 T CB -1.176 67.656 68.868 -0.061 0.000 2.303 65 T HN 2.365 nan 8.240 nan 0.000 0.398 66 G N 2.599 111.366 108.800 -0.055 0.000 2.606 66 G HA2 -0.300 3.660 3.960 0.000 0.000 0.285 66 G HA3 -0.300 3.660 3.960 0.000 0.000 0.285 66 G C 0.453 175.324 174.900 -0.049 0.000 1.311 66 G CA 0.647 45.717 45.100 -0.051 0.000 0.922 66 G HN 1.137 nan 8.290 nan 0.000 0.559 67 N N 0.615 119.289 118.700 -0.044 0.000 2.370 67 N HA 0.012 4.752 4.740 0.000 0.000 0.198 67 N C 1.843 177.325 175.510 -0.046 0.000 1.156 67 N CA 0.684 53.717 53.050 -0.029 0.000 0.839 67 N CB 0.218 38.695 38.487 -0.016 0.000 0.989 67 N HN 0.616 nan 8.380 nan 0.000 0.468 68 K N 0.877 121.213 120.400 -0.107 0.000 2.228 68 K HA -0.167 4.153 4.320 0.000 0.000 0.205 68 K C 1.904 178.424 176.600 -0.134 0.000 1.045 68 K CA 1.003 57.175 56.287 -0.191 0.000 0.931 68 K CB 0.020 32.308 32.500 -0.354 0.000 0.727 68 K HN 0.019 nan 8.250 nan 0.000 0.458 69 R N 0.525 121.012 120.500 -0.022 0.000 2.105 69 R HA -0.106 4.234 4.340 0.000 0.000 0.239 69 R C 1.986 178.403 176.300 0.196 0.000 1.135 69 R CA 2.092 58.324 56.100 0.220 0.000 0.967 69 R CB -0.199 30.206 30.300 0.174 0.000 0.861 69 R HN 0.394 nan 8.270 nan 0.000 0.442 70 T N -4.527 110.082 114.554 0.091 0.000 3.040 70 T HA 0.224 4.574 4.350 0.000 0.000 0.266 70 T C -0.168 174.556 174.700 0.041 0.000 1.005 70 T CA -0.223 61.919 62.100 0.070 0.000 0.906 70 T CB 0.453 69.350 68.868 0.048 0.000 1.082 70 T HN -0.060 nan 8.240 nan 0.000 0.531 71 D N 0.582 120.992 120.400 0.017 0.000 2.895 71 D HA 0.337 4.977 4.640 0.000 0.000 0.350 71 D C 0.636 176.907 176.300 -0.048 0.000 1.389 71 D CA -0.360 53.633 54.000 -0.010 0.000 0.812 71 D CB 0.681 41.470 40.800 -0.018 0.000 1.164 71 D HN -0.009 nan 8.370 nan 0.000 0.455 72 K N 0.002 120.376 120.400 -0.043 0.000 3.013 72 K HA 0.429 4.749 4.320 0.000 0.000 0.321 72 K C 1.096 177.589 176.600 -0.178 0.000 1.004 72 K CA 0.207 56.409 56.287 -0.141 0.000 1.441 72 K CB 0.118 32.580 32.500 -0.065 0.000 1.653 72 K HN 0.011 nan 8.250 nan 0.000 0.661 73 V N -4.584 115.137 119.914 -0.321 0.000 6.196 73 V HA 0.218 4.338 4.120 0.000 0.000 0.082 73 V C -0.568 175.257 176.094 -0.447 0.000 0.959 73 V CA -0.488 61.573 62.300 -0.398 0.000 0.940 73 V CB -0.504 31.189 31.823 -0.217 0.000 1.497 73 V HN 0.634 nan 8.190 nan 0.000 0.665 74 Y N 0.880 121.050 120.300 -0.217 0.000 2.852 74 Y HA -0.156 4.394 4.550 0.000 0.000 0.103 74 Y C -0.665 175.104 175.900 -0.218 0.000 1.903 74 Y CA 0.127 58.151 58.100 -0.126 0.000 1.090 74 Y CB -1.661 36.759 38.460 -0.066 0.000 1.730 74 Y HN 0.541 nan 8.280 nan 0.000 0.315 75 Y N 2.600 123.041 120.300 0.234 0.000 2.446 75 Y HA 0.668 5.218 4.550 0.000 0.000 0.338 75 Y C 0.522 176.575 175.900 0.255 0.000 1.055 75 Y CA -0.740 57.481 58.100 0.203 0.000 1.101 75 Y CB 1.483 40.017 38.460 0.123 0.000 1.221 75 Y HN 0.462 nan 8.280 nan 0.000 0.460 76 H N 1.472 120.704 119.070 0.269 0.000 3.086 76 H HA 0.266 4.822 4.556 0.000 0.000 0.353 76 H C -2.117 173.337 175.328 0.209 0.000 1.134 76 H CA -0.691 55.471 56.048 0.190 0.000 1.248 76 H CB 1.222 31.053 29.762 0.115 0.000 1.878 76 H HN 0.891 nan 8.280 nan 0.000 0.527 77 H N 2.789 121.697 119.070 -0.270 0.000 2.463 77 H HA 0.141 4.697 4.556 0.000 0.000 0.332 77 H C 0.683 175.834 175.328 -0.295 0.000 1.127 77 H CA 0.416 56.292 56.048 -0.286 0.000 1.238 77 H CB 2.044 31.754 29.762 -0.088 0.000 1.478 77 H HN 0.853 nan 8.280 nan 0.000 0.499 78 T N 0.536 114.670 114.554 -0.699 0.000 3.067 78 T HA 0.092 4.442 4.350 0.000 0.000 0.261 78 T C 1.338 175.986 174.700 -0.086 0.000 1.110 78 T CA 0.811 62.711 62.100 -0.333 0.000 1.113 78 T CB -0.048 68.637 68.868 -0.306 0.000 0.917 78 T HN 0.876 nan 8.240 nan 0.000 0.499 79 G N 0.727 109.297 108.800 -0.384 0.000 2.141 79 G HA2 -0.172 3.788 3.960 0.000 0.000 0.242 79 G HA3 -0.172 3.788 3.960 0.000 0.000 0.242 79 G C -0.283 174.581 174.900 -0.060 0.000 0.982 79 G CA 0.133 45.244 45.100 0.018 0.000 0.662 79 G HN 0.791 nan 8.290 nan 0.000 0.527 80 H N -1.195 117.746 119.070 -0.216 0.000 2.622 80 H HA 0.657 5.213 4.556 0.000 0.000 0.363 80 H C 1.376 176.705 175.328 0.002 0.000 1.151 80 H CA -0.363 55.642 56.048 -0.072 0.000 1.184 80 H CB 1.477 31.184 29.762 -0.092 0.000 1.643 80 H HN 0.274 nan 8.280 nan 0.000 0.531 81 I N 0.817 121.468 120.570 0.135 0.000 4.673 81 I HA -0.472 3.698 4.170 0.000 0.000 0.072 81 I C 1.386 177.594 176.117 0.151 0.000 0.641 81 I CA 2.803 64.169 61.300 0.110 0.000 0.572 81 I CB -0.569 37.479 38.000 0.080 0.000 0.529 81 I HN 0.802 nan 8.210 nan 0.000 0.179 82 G N -2.326 106.557 108.800 0.138 0.000 2.865 82 G HA2 0.409 4.369 3.960 0.000 0.000 0.204 82 G HA3 0.409 4.369 3.960 0.000 0.000 0.204 82 G C 1.180 176.204 174.900 0.208 0.000 1.140 82 G CA 0.793 45.990 45.100 0.162 0.000 0.842 82 G HN 1.217 nan 8.290 nan 0.000 0.631 83 G N 1.205 110.032 108.800 0.044 0.000 2.879 83 G HA2 -0.334 3.626 3.960 0.000 0.000 0.353 83 G HA3 -0.334 3.626 3.960 0.000 0.000 0.353 83 G C 0.892 175.810 174.900 0.029 0.000 1.182 83 G CA 1.385 46.439 45.100 -0.076 0.000 0.957 83 G HN 1.705 nan 8.290 nan 0.000 0.587 84 I N 0.746 121.413 120.570 0.161 0.000 4.891 84 I HA -0.167 4.003 4.170 0.000 0.000 0.126 84 I C 0.511 176.706 176.117 0.129 0.000 1.208 84 I CA 0.711 62.153 61.300 0.237 0.000 2.657 84 I CB -0.813 37.322 38.000 0.225 0.000 1.997 84 I HN 0.536 nan 8.210 nan 0.000 0.324 85 K N 7.103 127.535 120.400 0.054 0.000 2.098 85 K HA 0.624 4.944 4.320 0.000 0.000 0.257 85 K C 0.102 176.866 176.600 0.273 0.000 0.999 85 K CA -0.488 55.894 56.287 0.159 0.000 0.924 85 K CB 1.160 33.792 32.500 0.219 0.000 1.028 85 K HN 0.735 nan 8.250 nan 0.000 0.466 86 Q N -1.368 118.549 119.800 0.194 0.000 2.462 86 Q HA 0.767 5.107 4.340 0.000 0.000 0.285 86 Q C -1.815 174.197 176.000 0.020 0.000 1.035 86 Q CA -1.274 54.575 55.803 0.076 0.000 0.799 86 Q CB 2.237 30.963 28.738 -0.020 0.000 1.452 86 Q HN 0.532 nan 8.270 nan 0.000 0.404 87 A N 1.055 123.858 122.820 -0.028 0.000 2.491 87 A HA 0.571 4.891 4.320 0.000 0.000 0.293 87 A C -0.738 176.888 177.584 0.070 0.000 1.047 87 A CA -0.413 51.634 52.037 0.016 0.000 0.735 87 A CB 2.054 21.061 19.000 0.012 0.000 1.281 87 A HN 0.658 nan 8.150 nan 0.000 0.398 88 T N 0.942 115.533 114.554 0.061 0.000 2.868 88 T HA 0.379 4.729 4.350 0.000 0.000 0.292 88 T C 1.261 176.103 174.700 0.237 0.000 1.028 88 T CA 0.178 62.346 62.100 0.114 0.000 1.059 88 T CB -0.032 68.879 68.868 0.072 0.000 0.991 88 T HN 0.577 nan 8.240 nan 0.000 0.531 89 F N 1.734 121.764 119.950 0.133 0.000 2.039 89 F HA -0.223 4.304 4.527 0.000 0.000 0.296 89 F C 2.555 178.413 175.800 0.098 0.000 1.119 89 F CA 2.567 60.680 58.000 0.187 0.000 1.211 89 F CB -0.135 38.933 39.000 0.113 0.000 0.956 89 F HN 0.887 nan 8.300 nan 0.000 0.496 90 E N 0.051 120.352 120.200 0.169 0.000 2.086 90 E HA -0.323 4.027 4.350 0.000 0.000 0.200 90 E C 2.053 178.633 176.600 -0.032 0.000 1.012 90 E CA 2.097 58.520 56.400 0.040 0.000 0.812 90 E CB -0.271 29.475 29.700 0.076 0.000 0.743 90 E HN 0.616 nan 8.360 nan 0.000 0.453 91 E N -0.350 119.850 120.200 0.000 0.000 2.077 91 E HA -0.216 4.134 4.350 0.000 0.000 0.193 91 E C 2.270 178.826 176.600 -0.073 0.000 0.989 91 E CA 1.211 57.597 56.400 -0.023 0.000 0.800 91 E CB -0.109 29.592 29.700 0.003 0.000 0.746 91 E HN 0.352 nan 8.360 nan 0.000 0.452 92 M N 0.254 119.794 119.600 -0.099 0.000 2.073 92 M HA -0.200 4.280 4.480 0.000 0.000 0.258 92 M C 2.474 178.642 176.300 -0.220 0.000 1.070 92 M CA 1.345 56.532 55.300 -0.189 0.000 1.103 92 M CB -0.780 31.653 32.600 -0.278 0.000 1.321 92 M HN 0.135 nan 8.290 nan 0.000 0.405 93 I N 0.766 121.163 120.570 -0.288 0.000 2.194 93 I HA -0.267 3.903 4.170 0.000 0.000 0.246 93 I C 2.617 178.650 176.117 -0.139 0.000 1.093 93 I CA 1.673 62.827 61.300 -0.245 0.000 1.355 93 I CB -0.876 36.960 38.000 -0.273 0.000 1.046 93 I HN 0.294 nan 8.210 nan 0.000 0.413 94 A N 0.387 123.143 122.820 -0.107 0.000 1.971 94 A HA -0.217 4.103 4.320 0.000 0.000 0.222 94 A C 0.989 178.534 177.584 -0.064 0.000 1.182 94 A CA 2.114 54.111 52.037 -0.067 0.000 0.649 94 A CB -0.642 18.329 19.000 -0.050 0.000 0.818 94 A HN 0.549 nan 8.150 nan 0.000 0.458 95 R N -3.484 116.968 120.500 -0.079 0.000 2.510 95 R HA 0.670 5.010 4.340 0.000 0.000 0.287 95 R C -0.342 175.904 176.300 -0.091 0.000 1.084 95 R CA -0.628 55.430 56.100 -0.071 0.000 0.934 95 R CB 0.639 30.904 30.300 -0.057 0.000 1.201 95 R HN 0.208 nan 8.270 nan 0.000 0.431 96 R N 1.579 122.031 120.500 -0.080 0.000 3.125 96 R HA -0.097 4.243 4.340 0.000 0.000 0.258 96 R C -1.955 174.275 176.300 -0.116 0.000 0.968 96 R CA 0.239 56.286 56.100 -0.087 0.000 0.656 96 R CB -0.956 29.289 30.300 -0.092 0.000 1.251 96 R HN 0.558 nan 8.270 nan 0.000 0.428 97 P HA -0.114 nan 4.420 nan 0.000 0.219 97 P C 0.756 177.997 177.300 -0.098 0.000 1.150 97 P CA 0.964 63.982 63.100 -0.136 0.000 0.814 97 P CB 0.249 31.883 31.700 -0.110 0.000 0.787 98 E N 0.185 120.349 120.200 -0.060 0.000 2.136 98 E HA -0.247 4.103 4.350 0.000 0.000 0.202 98 E C 1.928 178.515 176.600 -0.022 0.000 1.019 98 E CA 1.471 57.852 56.400 -0.031 0.000 0.819 98 E CB -0.864 28.813 29.700 -0.038 0.000 0.739 98 E HN 0.336 nan 8.360 nan 0.000 0.458 99 R N 0.330 120.795 120.500 -0.058 0.000 2.091 99 R HA -0.095 4.245 4.340 0.000 0.000 0.238 99 R C 2.380 178.633 176.300 -0.080 0.000 1.136 99 R CA 1.391 57.452 56.100 -0.065 0.000 0.959 99 R CB -0.915 29.300 30.300 -0.142 0.000 0.856 99 R HN 0.083 nan 8.270 nan 0.000 0.437 100 V N 1.816 121.650 119.914 -0.134 0.000 2.428 100 V HA -0.287 3.833 4.120 0.000 0.000 0.255 100 V C 2.221 178.367 176.094 0.087 0.000 1.080 100 V CA 1.705 63.967 62.300 -0.064 0.000 1.083 100 V CB -0.443 31.349 31.823 -0.051 0.000 0.665 100 V HN 0.292 nan 8.190 nan 0.000 0.461 101 I N -0.912 119.700 120.570 0.071 0.000 2.556 101 I HA -0.029 4.141 4.170 0.000 0.000 0.251 101 I C 2.411 178.611 176.117 0.139 0.000 1.105 101 I CA 0.856 62.218 61.300 0.104 0.000 1.436 101 I CB -1.346 36.700 38.000 0.076 0.000 1.139 101 I HN 0.381 nan 8.210 nan 0.000 0.438 102 E N 1.552 121.849 120.200 0.163 0.000 2.049 102 E HA -0.252 4.098 4.350 0.000 0.000 0.198 102 E C 2.097 178.848 176.600 0.252 0.000 1.007 102 E CA 2.041 58.665 56.400 0.374 0.000 0.809 102 E CB -0.352 29.583 29.700 0.391 0.000 0.749 102 E HN 0.578 nan 8.360 nan 0.000 0.450 103 I N -1.097 119.523 120.570 0.084 0.000 2.676 103 I HA -0.014 4.156 4.170 0.000 0.000 0.259 103 I C 2.185 178.362 176.117 0.101 0.000 1.194 103 I CA 1.203 62.523 61.300 0.034 0.000 1.473 103 I CB -0.387 37.614 38.000 0.002 0.000 1.096 103 I HN -0.085 nan 8.210 nan 0.000 0.443 104 A N 1.720 124.623 122.820 0.138 0.000 1.872 104 A HA -0.034 4.286 4.320 0.000 0.000 0.214 104 A C 2.418 180.074 177.584 0.119 0.000 1.187 104 A CA 2.242 54.365 52.037 0.144 0.000 0.614 104 A CB -1.233 17.860 19.000 0.156 0.000 0.826 104 A HN 0.467 nan 8.150 nan 0.000 0.442 105 V N -1.768 118.232 119.914 0.143 0.000 2.453 105 V HA -0.105 4.015 4.120 0.000 0.000 0.247 105 V C 2.209 178.398 176.094 0.159 0.000 1.048 105 V CA 2.526 64.912 62.300 0.143 0.000 1.049 105 V CB -0.837 31.079 31.823 0.155 0.000 0.672 105 V HN 0.382 nan 8.190 nan 0.000 0.457 106 K N 1.991 122.491 120.400 0.167 0.000 2.148 106 K HA 0.097 4.417 4.320 0.000 0.000 0.204 106 K C 2.073 178.688 176.600 0.026 0.000 1.050 106 K CA 1.615 57.933 56.287 0.051 0.000 0.942 106 K CB -1.100 31.290 32.500 -0.184 0.000 0.724 106 K HN 0.519 nan 8.250 nan 0.000 0.446 107 G N 0.520 109.349 108.800 0.047 0.000 2.422 107 G HA2 -0.208 3.752 3.960 0.000 0.000 0.218 107 G HA3 -0.208 3.752 3.960 0.000 0.000 0.218 107 G C 1.343 176.268 174.900 0.041 0.000 1.146 107 G CA 1.031 46.158 45.100 0.045 0.000 0.769 107 G HN 0.195 nan 8.290 nan 0.000 0.547 108 M N 0.228 119.858 119.600 0.050 0.000 2.123 108 M HA 0.214 4.694 4.480 0.000 0.000 0.263 108 M C 1.421 177.743 176.300 0.035 0.000 1.069 108 M CA 0.283 55.607 55.300 0.040 0.000 1.133 108 M CB -1.272 31.355 32.600 0.044 0.000 1.356 108 M HN 0.017 nan 8.290 nan 0.000 0.415 109 L N 2.658 123.909 121.223 0.047 0.000 2.554 109 L HA -0.036 4.304 4.340 0.000 0.000 0.293 109 L C -1.678 175.206 176.870 0.023 0.000 1.252 109 L CA -0.813 54.052 54.840 0.042 0.000 0.862 109 L CB -0.417 41.684 42.059 0.069 0.000 1.113 109 L HN 0.077 nan 8.230 nan 0.000 0.510 110 P HA 0.249 nan 4.420 nan 0.000 0.281 110 P C -0.582 176.724 177.300 0.009 0.000 1.281 110 P CA -0.671 62.436 63.100 0.013 0.000 0.811 110 P CB 1.084 32.791 31.700 0.013 0.000 1.154 111 K N -0.731 119.673 120.400 0.008 0.000 2.449 111 K HA -0.232 4.088 4.320 0.000 0.000 0.110 111 K C 1.415 178.015 176.600 -0.000 0.000 1.308 111 K CA 2.025 58.315 56.287 0.005 0.000 0.716 111 K CB -2.148 30.358 32.500 0.009 0.000 0.474 111 K HN 0.707 nan 8.250 nan 0.000 1.048 112 G N -2.025 106.775 108.800 0.001 0.000 2.645 112 G HA2 0.137 4.097 3.960 0.000 0.000 0.208 112 G HA3 0.137 4.097 3.960 0.000 0.000 0.208 112 G C -1.632 173.270 174.900 0.002 0.000 1.264 112 G CA 0.357 45.454 45.100 -0.005 0.000 0.586 112 G HN 0.465 nan 8.290 nan 0.000 0.952 113 P HA -0.063 nan 4.420 nan 0.000 0.212 113 P C 1.928 179.238 177.300 0.017 0.000 1.178 113 P CA 0.872 63.979 63.100 0.012 0.000 0.915 113 P CB 0.106 31.814 31.700 0.013 0.000 0.788 114 L N -0.532 120.701 121.223 0.018 0.000 2.162 114 L HA 0.195 4.535 4.340 0.000 0.000 0.205 114 L C 2.595 179.476 176.870 0.017 0.000 1.086 114 L CA 1.799 56.650 54.840 0.018 0.000 0.778 114 L CB -1.432 40.640 42.059 0.022 0.000 0.928 114 L HN -0.039 nan 8.230 nan 0.000 0.446 115 G N -0.517 108.294 108.800 0.018 0.000 2.480 115 G HA2 -0.382 3.578 3.960 0.000 0.000 0.216 115 G HA3 -0.382 3.578 3.960 0.000 0.000 0.216 115 G C 1.718 176.644 174.900 0.044 0.000 1.200 115 G CA 0.948 46.062 45.100 0.023 0.000 0.782 115 G HN 0.312 nan 8.290 nan 0.000 0.554 116 R N 1.090 121.609 120.500 0.032 0.000 2.120 116 R HA 0.113 4.453 4.340 0.000 0.000 0.234 116 R C 2.720 179.081 176.300 0.101 0.000 1.123 116 R CA 1.623 57.755 56.100 0.054 0.000 0.975 116 R CB -0.804 29.496 30.300 -0.000 0.000 0.866 116 R HN 0.273 nan 8.270 nan 0.000 0.446 117 A N -0.120 122.732 122.820 0.053 0.000 2.024 117 A HA -0.151 4.169 4.320 0.000 0.000 0.220 117 A C 2.044 179.633 177.584 0.007 0.000 1.164 117 A CA 1.734 53.792 52.037 0.035 0.000 0.643 117 A CB -0.416 18.595 19.000 0.019 0.000 0.806 117 A HN 0.414 nan 8.150 nan 0.000 0.451 118 M N -2.650 116.956 119.600 0.011 0.000 2.394 118 M HA 0.116 4.596 4.480 0.000 0.000 0.266 118 M C 1.977 178.248 176.300 -0.050 0.000 1.098 118 M CA 0.776 56.045 55.300 -0.051 0.000 1.149 118 M CB -0.218 32.359 32.600 -0.039 0.000 1.369 118 M HN 0.512 nan 8.290 nan 0.000 0.450 119 F N 2.684 122.579 119.950 -0.092 0.000 2.102 119 F HA -0.217 4.310 4.527 0.000 0.000 0.298 119 F C 2.579 178.323 175.800 -0.094 0.000 1.105 119 F CA 1.750 59.702 58.000 -0.082 0.000 1.239 119 F CB -0.246 38.725 39.000 -0.049 0.000 0.991 119 F HN 0.041 nan 8.300 nan 0.000 0.474 120 R N 0.706 121.233 120.500 0.044 0.000 2.276 120 R HA -0.204 4.136 4.340 0.000 0.000 0.243 120 R C 1.791 177.962 176.300 -0.215 0.000 1.161 120 R CA 1.692 57.761 56.100 -0.051 0.000 1.007 120 R CB -0.937 29.401 30.300 0.063 0.000 0.867 120 R HN 0.364 nan 8.270 nan 0.000 0.472 121 K N 1.233 121.434 120.400 -0.333 0.000 2.007 121 K HA 0.010 4.330 4.320 0.000 0.000 0.206 121 K C 1.218 177.537 176.600 -0.468 0.000 1.047 121 K CA 0.535 56.506 56.287 -0.527 0.000 0.937 121 K CB -0.216 31.786 32.500 -0.830 0.000 0.718 121 K HN 0.148 nan 8.250 nan 0.000 0.438 122 L N 2.257 123.196 121.223 -0.473 0.000 2.513 122 L HA 0.002 4.342 4.340 0.000 0.000 0.272 122 L C -0.022 176.624 176.870 -0.373 0.000 1.187 122 L CA -0.104 54.498 54.840 -0.397 0.000 0.895 122 L CB 0.537 42.362 42.059 -0.390 0.000 1.147 122 L HN -0.077 nan 8.230 nan 0.000 0.483 123 K N 3.243 123.547 120.400 -0.160 0.000 2.762 123 K HA 0.645 4.965 4.320 0.000 0.000 0.292 123 K C 0.365 176.927 176.600 -0.062 0.000 1.008 123 K CA 0.297 56.546 56.287 -0.063 0.000 1.142 123 K CB 0.852 33.495 32.500 0.237 0.000 1.490 123 K HN 0.570 nan 8.250 nan 0.000 0.581 124 V N -5.478 114.412 119.914 -0.041 0.000 6.196 124 V HA 0.375 4.495 4.120 0.000 0.000 0.082 124 V C -0.860 175.337 176.094 0.172 0.000 0.959 124 V CA -0.684 61.627 62.300 0.018 0.000 0.940 124 V CB -0.810 30.981 31.823 -0.053 0.000 1.497 124 V HN 0.577 nan 8.190 nan 0.000 0.665 125 Y N -0.632 119.693 120.300 0.043 0.000 2.506 125 Y HA 0.091 4.641 4.550 0.000 0.000 0.065 125 Y C 1.241 177.153 175.900 0.019 0.000 1.701 125 Y CA 0.372 58.492 58.100 0.035 0.000 1.420 125 Y CB -1.648 36.844 38.460 0.053 0.000 2.065 125 Y HN 0.779 nan 8.280 nan 0.000 0.254 126 A N 0.780 123.727 122.820 0.212 0.000 1.843 126 A HA 0.507 4.827 4.320 0.000 0.000 0.213 126 A C 1.073 178.710 177.584 0.089 0.000 1.202 126 A CA 1.645 53.745 52.037 0.105 0.000 0.607 126 A CB -0.514 18.533 19.000 0.078 0.000 0.847 126 A HN 2.059 nan 8.150 nan 0.000 0.445 127 G N -1.133 107.721 108.800 0.090 0.000 1.895 127 G HA2 0.388 4.348 3.960 0.000 0.000 0.302 127 G HA3 0.388 4.348 3.960 0.000 0.000 0.302 127 G C -0.711 174.210 174.900 0.035 0.000 1.691 127 G CA -0.219 44.916 45.100 0.057 0.000 0.929 127 G HN 0.400 nan 8.290 nan 0.000 0.629 128 N N 0.629 119.345 118.700 0.026 0.000 2.727 128 N HA -0.150 4.590 4.740 0.000 0.000 0.251 128 N C -0.325 175.185 175.510 0.000 0.000 1.040 128 N CA 1.994 55.052 53.050 0.013 0.000 0.712 128 N CB -0.435 38.060 38.487 0.013 0.000 0.912 128 N HN 1.059 nan 8.380 nan 0.000 0.545 129 E N -0.724 119.457 120.200 -0.031 0.000 2.595 129 E HA 0.070 4.420 4.350 0.000 0.000 0.377 129 E C -0.503 175.893 176.600 -0.340 0.000 1.055 129 E CA -0.596 55.744 56.400 -0.101 0.000 0.722 129 E CB -0.570 29.091 29.700 -0.064 0.000 1.481 129 E HN 0.427 nan 8.360 nan 0.000 0.392 130 H N 0.826 119.541 119.070 -0.592 0.000 2.467 130 H HA 0.456 5.012 4.556 0.000 0.000 0.326 130 H C -0.521 174.432 175.328 -0.625 0.000 1.094 130 H CA -0.976 54.403 56.048 -1.115 0.000 1.253 130 H CB 0.954 30.273 29.762 -0.739 0.000 1.439 130 H HN 0.143 nan 8.280 nan 0.000 0.479 131 N N 2.673 120.924 118.700 -0.748 0.000 2.375 131 N HA -0.028 4.712 4.740 0.000 0.000 0.220 131 N C -0.176 175.091 175.510 -0.406 0.000 1.170 131 N CA -0.070 52.696 53.050 -0.473 0.000 0.833 131 N CB -0.036 38.313 38.487 -0.229 0.000 1.069 131 N HN 0.606 nan 8.380 nan 0.000 0.479 132 H N -0.366 118.535 119.070 -0.283 0.000 2.487 132 H HA 0.343 4.899 4.556 0.000 0.000 0.290 132 H C 1.477 176.632 175.328 -0.288 0.000 1.081 132 H CA -0.570 55.368 56.048 -0.184 0.000 1.116 132 H CB 0.282 30.091 29.762 0.079 0.000 1.560 132 H HN 0.206 nan 8.280 nan 0.000 0.548 133 A N 1.144 123.773 122.820 -0.319 0.000 1.978 133 A HA -0.154 4.166 4.320 0.000 0.000 0.220 133 A C 2.529 180.014 177.584 -0.166 0.000 1.170 133 A CA 1.509 53.417 52.037 -0.214 0.000 0.636 133 A CB -0.552 18.298 19.000 -0.249 0.000 0.810 133 A HN 0.411 nan 8.150 nan 0.000 0.448 134 A N -1.366 121.342 122.820 -0.186 0.000 2.194 134 A HA -0.143 4.177 4.320 0.000 0.000 0.220 134 A C 1.833 179.264 177.584 -0.254 0.000 1.162 134 A CA 1.849 53.774 52.037 -0.185 0.000 0.674 134 A CB -0.314 18.589 19.000 -0.163 0.000 0.789 134 A HN 0.579 nan 8.150 nan 0.000 0.470 135 Q N -1.315 118.270 119.800 -0.358 0.000 2.247 135 Q HA 0.189 4.529 4.340 0.000 0.000 0.211 135 Q C -0.249 175.577 176.000 -0.291 0.000 0.861 135 Q CA 0.180 55.684 55.803 -0.499 0.000 0.949 135 Q CB 0.208 28.250 28.738 -1.161 0.000 1.115 135 Q HN 0.714 nan 8.270 nan 0.000 0.507 136 Q N 0.058 119.761 119.800 -0.162 0.000 2.443 136 Q HA -0.181 4.159 4.340 0.000 0.000 0.337 136 Q C -2.254 173.719 176.000 -0.045 0.000 1.401 136 Q CA -0.014 55.743 55.803 -0.075 0.000 0.943 136 Q CB -1.683 27.006 28.738 -0.082 0.000 1.177 136 Q HN 0.232 nan 8.270 nan 0.000 0.394 137 P HA -0.005 nan 4.420 nan 0.000 0.276 137 P C -0.358 176.944 177.300 0.003 0.000 1.235 137 P CA 0.064 63.202 63.100 0.064 0.000 0.772 137 P CB 0.740 32.589 31.700 0.249 0.000 0.871 138 Q N 1.065 120.806 119.800 -0.099 0.000 2.327 138 Q HA 0.321 4.661 4.340 0.000 0.000 0.254 138 Q C 0.236 176.282 176.000 0.076 0.000 0.952 138 Q CA -1.022 54.756 55.803 -0.042 0.000 0.884 138 Q CB 0.599 29.278 28.738 -0.098 0.000 1.224 138 Q HN 0.339 nan 8.270 nan 0.000 0.422 139 V N 0.559 120.519 119.914 0.078 0.000 2.963 139 V HA 0.341 4.462 4.120 0.000 0.000 0.306 139 V C -0.249 175.932 176.094 0.145 0.000 1.077 139 V CA -0.552 61.804 62.300 0.092 0.000 1.124 139 V CB 0.357 32.209 31.823 0.048 0.000 0.987 139 V HN 0.689 nan 8.190 nan 0.000 0.487 140 L N 1.546 122.837 121.223 0.113 0.000 2.410 140 L HA 0.560 4.900 4.340 0.000 0.000 0.270 140 L C -0.719 176.161 176.870 0.017 0.000 0.983 140 L CA -0.565 54.318 54.840 0.070 0.000 0.822 140 L CB 1.845 43.919 42.059 0.025 0.000 1.285 140 L HN 0.731 nan 8.230 nan 0.000 0.409 141 D N 6.479 126.880 120.400 0.001 0.000 2.346 141 D HA 0.363 5.003 4.640 0.000 0.000 0.267 141 D C 0.536 176.824 176.300 -0.019 0.000 1.320 141 D CA 0.656 54.652 54.000 -0.006 0.000 0.951 141 D CB -0.015 40.781 40.800 -0.007 0.000 1.079 141 D HN 0.381 nan 8.370 nan 0.000 0.509 142 I N 0.000 120.563 120.570 -0.011 0.000 2.984 142 I HA 0.000 4.170 4.170 0.000 0.000 0.288 142 I CA 0.000 61.292 61.300 -0.013 0.000 1.566 142 I CB 0.000 37.994 38.000 -0.009 0.000 1.214 142 I HN 0.000 nan 8.210 nan 0.000 0.494