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 2r8y_1_O DATA FIRST_RESID 8 DATA SEQUENCE LATCYGPVSA DVMAKAENIR LLILDVDGVL SDGLIYMGNN GEELKAFNVR DATA SEQUENCE DGYGIRCALT SDIEVAIITG RKAKLVEDRC ATLGITHLYQ GQSNKLIAFS DATA SEQUENCE DLLEKLAIAP ENVAYVGDDL IDWPVMEKVG LSVAVADAHP LLIPRADYVT DATA SEQUENCE RIAGGRGAVR EVCDLLLLAQ GKLDEAKGQS I VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.886 176.870 0.026 0.000 1.165 8 L CA 0.000 54.850 54.840 0.017 0.000 0.813 8 L CB 0.000 42.071 42.059 0.020 0.000 0.961 9 A N 1.660 124.495 122.820 0.025 0.000 2.409 9 A HA 0.669 4.988 4.320 -0.002 0.000 0.262 9 A C 0.635 178.239 177.584 0.033 0.000 1.113 9 A CA 0.607 52.662 52.037 0.031 0.000 0.790 9 A CB -0.182 18.831 19.000 0.021 0.000 1.046 9 A HN 1.994 nan 8.150 nan 0.000 0.496 10 T N -1.566 113.020 114.554 0.053 0.000 2.907 10 T HA 0.342 4.691 4.350 -0.002 0.000 0.290 10 T C 0.984 175.701 174.700 0.029 0.000 1.066 10 T CA -0.029 62.109 62.100 0.064 0.000 1.012 10 T CB 0.704 69.653 68.868 0.135 0.000 1.184 10 T HN 1.348 nan 8.240 nan 0.000 0.522 11 C N -0.315 118.954 119.300 -0.052 0.000 2.491 11 C HA 0.258 4.717 4.460 -0.002 0.000 0.277 11 C C 1.520 176.319 174.990 -0.319 0.000 1.455 11 C CA -0.240 58.650 59.018 -0.214 0.000 1.758 11 C CB -2.435 25.109 27.740 -0.327 0.000 1.745 11 C HN 0.807 nan 8.230 nan 0.000 0.558 12 Y N 1.714 122.048 120.300 0.056 0.000 2.458 12 Y HA 0.484 5.033 4.550 -0.002 0.000 0.254 12 Y C 1.546 177.490 175.900 0.073 0.000 1.120 12 Y CA 0.737 58.879 58.100 0.071 0.000 1.282 12 Y CB 0.151 38.676 38.460 0.108 0.000 1.109 12 Y HN 0.590 nan 8.280 nan 0.000 0.526 13 G N -0.172 108.738 108.800 0.183 0.000 2.340 13 G HA2 0.033 3.992 3.960 -0.002 0.000 0.527 13 G HA3 0.033 3.992 3.960 -0.002 0.000 0.527 13 G C -3.249 171.731 174.900 0.134 0.000 1.381 13 G CA -1.569 43.612 45.100 0.135 0.000 1.001 13 G HN -0.268 nan 8.290 nan 0.000 0.626 14 P HA 0.424 nan 4.420 nan 0.000 0.269 14 P C 0.332 177.702 177.300 0.117 0.000 1.209 14 P CA -0.109 63.043 63.100 0.086 0.000 0.776 14 P CB 1.206 32.944 31.700 0.064 0.000 0.876 15 V N -0.423 119.544 119.914 0.089 0.000 3.046 15 V HA 0.749 4.868 4.120 -0.002 0.000 0.316 15 V C 0.011 176.140 176.094 0.058 0.000 1.104 15 V CA -1.025 61.330 62.300 0.091 0.000 1.006 15 V CB 1.664 33.484 31.823 -0.005 0.000 1.058 15 V HN 0.598 nan 8.190 nan 0.000 0.440 16 S N 2.035 117.774 115.700 0.066 0.000 2.593 16 S HA 0.566 5.035 4.470 -0.002 0.000 0.269 16 S C 1.340 175.955 174.600 0.025 0.000 1.334 16 S CA 0.101 58.330 58.200 0.048 0.000 1.015 16 S CB 1.206 64.441 63.200 0.058 0.000 0.912 16 S HN 1.976 nan 8.310 nan 0.000 0.541 17 A N 1.169 124.002 122.820 0.023 0.000 1.933 17 A HA -0.078 4.241 4.320 -0.002 0.000 0.218 17 A C 1.804 179.396 177.584 0.013 0.000 1.175 17 A CA 1.883 53.928 52.037 0.014 0.000 0.628 17 A CB -1.271 17.738 19.000 0.015 0.000 0.814 17 A HN 0.980 nan 8.150 nan 0.000 0.444 18 D N -0.554 119.859 120.400 0.021 0.000 2.117 18 D HA -0.113 4.526 4.640 -0.002 0.000 0.197 18 D C 1.792 178.105 176.300 0.021 0.000 0.987 18 D CA 1.462 55.476 54.000 0.024 0.000 0.829 18 D CB -0.090 40.730 40.800 0.033 0.000 0.961 18 D HN 0.131 nan 8.370 nan 0.000 0.460 19 V N 0.216 120.143 119.914 0.022 0.000 2.343 19 V HA -0.222 3.897 4.120 -0.002 0.000 0.247 19 V C 2.419 178.489 176.094 -0.040 0.000 1.051 19 V CA 1.694 63.993 62.300 -0.001 0.000 1.036 19 V CB -0.444 31.377 31.823 -0.003 0.000 0.654 19 V HN 0.272 nan 8.190 nan 0.000 0.451 20 M N 0.367 119.946 119.600 -0.035 0.000 2.132 20 M HA -0.046 4.432 4.480 -0.002 0.000 0.263 20 M C 2.031 178.319 176.300 -0.020 0.000 1.065 20 M CA 2.088 57.366 55.300 -0.038 0.000 1.122 20 M CB -0.604 31.981 32.600 -0.024 0.000 1.365 20 M HN 0.271 nan 8.290 nan 0.000 0.411 21 A N -0.540 122.276 122.820 -0.007 0.000 1.930 21 A HA -0.159 4.160 4.320 -0.002 0.000 0.217 21 A C 2.136 179.721 177.584 0.002 0.000 1.175 21 A CA 1.676 53.714 52.037 0.000 0.000 0.627 21 A CB -0.555 18.449 19.000 0.006 0.000 0.815 21 A HN 0.545 nan 8.150 nan 0.000 0.443 22 K N -0.241 120.161 120.400 0.004 0.000 2.057 22 K HA -0.026 4.293 4.320 -0.002 0.000 0.206 22 K C 2.248 178.849 176.600 0.003 0.000 1.050 22 K CA 1.100 57.393 56.287 0.010 0.000 0.935 22 K CB -0.302 32.210 32.500 0.020 0.000 0.715 22 K HN 0.417 nan 8.250 nan 0.000 0.439 23 A N 1.470 124.281 122.820 -0.015 0.000 2.019 23 A HA -0.187 4.132 4.320 -0.002 0.000 0.219 23 A C 2.033 179.610 177.584 -0.011 0.000 1.164 23 A CA 1.288 53.311 52.037 -0.023 0.000 0.644 23 A CB -0.288 18.678 19.000 -0.058 0.000 0.805 23 A HN 0.228 nan 8.150 nan 0.000 0.449 24 E N 0.447 120.642 120.200 -0.008 0.000 2.204 24 E HA -0.150 4.199 4.350 -0.002 0.000 0.194 24 E C 0.862 177.463 176.600 0.001 0.000 0.989 24 E CA 1.180 57.578 56.400 -0.003 0.000 0.824 24 E CB -0.200 29.499 29.700 -0.002 0.000 0.756 24 E HN 0.753 nan 8.360 nan 0.000 0.477 25 N N -0.227 118.476 118.700 0.004 0.000 2.280 25 N HA 0.056 4.795 4.740 -0.002 0.000 0.192 25 N C -0.220 175.296 175.510 0.009 0.000 1.109 25 N CA -0.193 52.861 53.050 0.007 0.000 0.855 25 N CB 0.536 39.029 38.487 0.009 0.000 0.974 25 N HN 0.027 nan 8.380 nan 0.000 0.482 26 I N 1.268 121.844 120.570 0.010 0.000 2.452 26 I HA 0.068 4.237 4.170 -0.002 0.000 0.287 26 I C 1.136 177.259 176.117 0.011 0.000 1.079 26 I CA 0.415 61.724 61.300 0.015 0.000 1.387 26 I CB 0.958 38.968 38.000 0.018 0.000 1.404 26 I HN 0.159 nan 8.210 nan 0.000 0.522 27 R N 4.230 124.736 120.500 0.011 0.000 2.344 27 R HA 0.280 4.618 4.340 -0.002 0.000 0.209 27 R C -0.402 175.900 176.300 0.003 0.000 0.886 27 R CA -0.104 55.999 56.100 0.004 0.000 1.040 27 R CB 0.630 30.928 30.300 -0.002 0.000 1.114 27 R HN 0.418 nan 8.270 nan 0.000 0.547 28 L N 1.078 122.307 121.223 0.011 0.000 2.438 28 L HA 0.473 4.812 4.340 -0.002 0.000 0.270 28 L C -1.702 175.186 176.870 0.029 0.000 0.972 28 L CA -1.018 53.828 54.840 0.010 0.000 0.831 28 L CB 1.896 43.953 42.059 -0.004 0.000 1.273 28 L HN -0.143 nan 8.230 nan 0.000 0.405 29 L N 6.445 127.680 121.223 0.020 0.000 2.316 29 L HA 0.638 4.976 4.340 -0.002 0.000 0.280 29 L C -1.109 175.753 176.870 -0.013 0.000 1.006 29 L CA -0.051 54.796 54.840 0.012 0.000 0.836 29 L CB 0.967 43.030 42.059 0.008 0.000 1.221 29 L HN 0.567 nan 8.230 nan 0.000 0.418 30 I N 5.981 126.520 120.570 -0.052 0.000 2.353 30 I HA 0.377 4.545 4.170 -0.002 0.000 0.293 30 I C -0.626 175.253 176.117 -0.397 0.000 0.992 30 I CA -0.555 60.648 61.300 -0.160 0.000 1.268 30 I CB 1.286 39.224 38.000 -0.102 0.000 1.387 30 I HN 0.472 nan 8.210 nan 0.000 0.478 31 L N 4.758 125.797 121.223 -0.308 0.000 2.365 31 L HA 0.449 4.788 4.340 -0.002 0.000 0.273 31 L C -0.467 176.253 176.870 -0.250 0.000 1.000 31 L CA -0.800 53.870 54.840 -0.284 0.000 0.819 31 L CB 2.038 44.044 42.059 -0.089 0.000 1.284 31 L HN 0.508 nan 8.230 nan 0.000 0.418 32 D N 0.848 121.119 120.400 -0.216 0.000 2.344 32 D HA 0.274 4.913 4.640 -0.002 0.000 0.244 32 D C 0.373 176.696 176.300 0.037 0.000 1.134 32 D CA -0.277 53.717 54.000 -0.010 0.000 0.930 32 D CB 1.780 42.639 40.800 0.097 0.000 1.175 32 D HN 0.176 nan 8.370 nan 0.000 0.437 33 V N 0.868 120.828 119.914 0.077 0.000 2.607 33 V HA 0.034 4.153 4.120 -0.002 0.000 0.228 33 V C 0.242 176.373 176.094 0.061 0.000 1.106 33 V CA 0.538 62.899 62.300 0.102 0.000 1.141 33 V CB -0.357 31.549 31.823 0.138 0.000 0.808 33 V HN 0.601 nan 8.190 nan 0.000 0.501 34 D N 0.998 121.425 120.400 0.045 0.000 2.382 34 D HA 0.344 4.983 4.640 -0.002 0.000 0.259 34 D C 1.060 177.373 176.300 0.021 0.000 1.224 34 D CA 1.400 55.407 54.000 0.012 0.000 0.894 34 D CB 0.832 41.640 40.800 0.014 0.000 1.127 34 D HN 0.663 nan 8.370 nan 0.000 0.487 35 G N 1.295 110.099 108.800 0.007 0.000 2.195 35 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.246 35 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.246 35 G C 0.848 175.765 174.900 0.028 0.000 0.984 35 G CA 0.231 45.341 45.100 0.018 0.000 0.633 35 G HN 0.477 nan 8.290 nan 0.000 0.525 36 V N -0.130 119.805 119.914 0.035 0.000 2.950 36 V HA 0.355 4.474 4.120 -0.002 0.000 0.231 36 V C 2.320 178.443 176.094 0.048 0.000 1.205 36 V CA 1.324 63.649 62.300 0.042 0.000 1.239 36 V CB 0.048 31.899 31.823 0.046 0.000 1.050 36 V HN 0.209 nan 8.190 nan 0.000 0.498 37 L N 0.935 122.198 121.223 0.067 0.000 2.509 37 L HA 0.190 4.529 4.340 -0.002 0.000 0.222 37 L C 0.964 177.859 176.870 0.040 0.000 1.123 37 L CA 0.586 55.497 54.840 0.118 0.000 0.856 37 L CB 0.139 42.348 42.059 0.250 0.000 0.985 37 L HN 0.505 nan 8.230 nan 0.000 0.456 38 S N -2.693 112.985 115.700 -0.038 0.000 2.704 38 S HA 0.243 4.711 4.470 -0.002 0.000 0.296 38 S C 0.067 174.646 174.600 -0.035 0.000 1.138 38 S CA -0.486 57.656 58.200 -0.097 0.000 0.875 38 S CB 1.448 64.529 63.200 -0.198 0.000 1.151 38 S HN 0.151 nan 8.310 nan 0.000 0.500 39 D N -0.987 119.397 120.400 -0.027 0.000 2.336 39 D HA 0.263 4.902 4.640 -0.002 0.000 0.229 39 D C 1.332 177.622 176.300 -0.016 0.000 1.061 39 D CA 0.645 54.640 54.000 -0.010 0.000 0.875 39 D CB -0.518 40.283 40.800 0.001 0.000 0.904 39 D HN 1.375 nan 8.370 nan 0.000 0.525 40 G N -0.221 108.563 108.800 -0.026 0.000 2.179 40 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.220 40 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.220 40 G C 0.028 174.900 174.900 -0.046 0.000 0.990 40 G CA 0.049 45.133 45.100 -0.026 0.000 0.646 40 G HN 0.377 nan 8.290 nan 0.000 0.517 41 L N 1.518 122.704 121.223 -0.061 0.000 2.350 41 L HA 0.590 4.929 4.340 -0.002 0.000 0.275 41 L C 0.264 177.076 176.870 -0.096 0.000 1.099 41 L CA -0.840 53.923 54.840 -0.129 0.000 0.808 41 L CB 1.030 42.960 42.059 -0.215 0.000 1.149 41 L HN -0.033 nan 8.230 nan 0.000 0.442 42 I N 2.906 123.388 120.570 -0.147 0.000 2.411 42 I HA 0.249 4.418 4.170 -0.002 0.000 0.284 42 I C -0.541 175.511 176.117 -0.109 0.000 1.012 42 I CA -0.592 60.678 61.300 -0.050 0.000 1.119 42 I CB 1.043 39.023 38.000 -0.033 0.000 1.261 42 I HN 0.359 nan 8.210 nan 0.000 0.448 43 Y N 6.431 126.717 120.300 -0.023 0.000 2.316 43 Y HA 0.516 5.065 4.550 -0.002 0.000 0.331 43 Y C 0.501 176.398 175.900 -0.005 0.000 1.083 43 Y CA -0.139 57.953 58.100 -0.013 0.000 1.206 43 Y CB 1.166 39.618 38.460 -0.013 0.000 1.195 43 Y HN 0.414 nan 8.280 nan 0.000 0.497 44 M N 2.402 122.068 119.600 0.109 0.000 2.464 44 M HA 0.654 5.133 4.480 -0.002 0.000 0.308 44 M C 0.073 176.412 176.300 0.066 0.000 1.127 44 M CA -0.592 54.749 55.300 0.069 0.000 0.913 44 M CB 2.592 35.210 32.600 0.030 0.000 1.689 44 M HN 0.808 nan 8.290 nan 0.000 0.445 45 G N 0.346 109.178 108.800 0.054 0.000 2.630 45 G HA2 0.361 4.320 3.960 -0.002 0.000 0.296 45 G HA3 0.361 4.320 3.960 -0.002 0.000 0.296 45 G C -0.010 174.908 174.900 0.030 0.000 1.285 45 G CA -0.573 44.553 45.100 0.044 0.000 0.958 45 G HN 0.704 nan 8.290 nan 0.000 0.479 46 N N -0.282 118.433 118.700 0.025 0.000 2.289 46 N HA -0.089 4.650 4.740 -0.002 0.000 0.184 46 N C 1.220 176.740 175.510 0.017 0.000 1.016 46 N CA 0.847 53.908 53.050 0.019 0.000 0.872 46 N CB 0.032 38.529 38.487 0.016 0.000 0.973 46 N HN 0.560 nan 8.380 nan 0.000 0.433 47 N N -0.493 118.219 118.700 0.019 0.000 2.276 47 N HA 0.209 4.948 4.740 -0.002 0.000 0.212 47 N C 0.685 176.206 175.510 0.019 0.000 1.127 47 N CA 0.287 53.347 53.050 0.017 0.000 0.834 47 N CB 0.687 39.184 38.487 0.015 0.000 1.014 47 N HN 0.137 nan 8.380 nan 0.000 0.491 48 G N 0.800 109.613 108.800 0.022 0.000 2.159 48 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.256 48 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.256 48 G C -0.260 174.657 174.900 0.029 0.000 0.977 48 G CA -0.137 44.977 45.100 0.024 0.000 0.652 48 G HN 0.378 nan 8.290 nan 0.000 0.531 49 E N 0.512 120.730 120.200 0.031 0.000 2.415 49 E HA 0.480 4.829 4.350 -0.002 0.000 0.262 49 E C 0.400 177.030 176.600 0.049 0.000 1.038 49 E CA 0.444 56.866 56.400 0.036 0.000 0.921 49 E CB 0.790 30.510 29.700 0.033 0.000 0.950 49 E HN 0.545 nan 8.360 nan 0.000 0.438 50 E N 2.234 122.466 120.200 0.054 0.000 2.292 50 E HA 0.421 4.770 4.350 -0.002 0.000 0.272 50 E C -1.426 175.219 176.600 0.074 0.000 0.881 50 E CA -0.567 55.877 56.400 0.073 0.000 0.754 50 E CB 0.889 30.628 29.700 0.065 0.000 1.201 50 E HN 0.400 nan 8.360 nan 0.000 0.425 51 L N 2.982 124.266 121.223 0.102 0.000 2.323 51 L HA 0.661 5.000 4.340 -0.002 0.000 0.265 51 L C -0.360 176.569 176.870 0.099 0.000 1.012 51 L CA -0.897 53.977 54.840 0.056 0.000 0.820 51 L CB 2.115 44.130 42.059 -0.073 0.000 1.334 51 L HN 0.427 nan 8.230 nan 0.000 0.427 52 K N 0.778 121.191 120.400 0.021 0.000 2.502 52 K HA 0.793 5.112 4.320 -0.002 0.000 0.257 52 K C -1.677 174.785 176.600 -0.229 0.000 0.938 52 K CA -0.640 55.596 56.287 -0.086 0.000 0.819 52 K CB 2.447 34.837 32.500 -0.183 0.000 1.333 52 K HN 0.680 nan 8.250 nan 0.000 0.434 53 A N 3.546 126.187 122.820 -0.298 0.000 2.288 53 A HA 0.689 5.008 4.320 -0.002 0.000 0.320 53 A C -1.263 176.085 177.584 -0.393 0.000 1.217 53 A CA -0.512 51.391 52.037 -0.224 0.000 0.840 53 A CB 0.050 18.997 19.000 -0.090 0.000 1.179 53 A HN 0.518 nan 8.150 nan 0.000 0.504 54 F N 0.718 120.683 119.950 0.025 0.000 2.523 54 F HA 0.451 4.977 4.527 -0.001 0.000 0.329 54 F C 0.598 176.416 175.800 0.029 0.000 1.061 54 F CA -0.570 57.447 58.000 0.029 0.000 0.967 54 F CB 1.964 40.979 39.000 0.025 0.000 1.218 54 F HN 0.660 nan 8.300 nan 0.000 0.480 55 N N -0.041 118.795 118.700 0.227 0.000 2.408 55 N HA 0.351 5.090 4.740 -0.002 0.000 0.280 55 N C 0.762 176.354 175.510 0.138 0.000 1.002 55 N CA -0.558 52.576 53.050 0.141 0.000 0.907 55 N CB 1.621 40.172 38.487 0.106 0.000 1.161 55 N HN 0.540 nan 8.380 nan 0.000 0.488 56 V N 2.561 122.541 119.914 0.109 0.000 2.392 56 V HA -0.206 3.913 4.120 -0.002 0.000 0.249 56 V C 2.221 178.386 176.094 0.120 0.000 1.059 56 V CA 1.720 64.081 62.300 0.101 0.000 1.051 56 V CB -0.700 31.170 31.823 0.077 0.000 0.658 56 V HN 0.758 nan 8.190 nan 0.000 0.455 57 R N 0.642 121.204 120.500 0.103 0.000 2.105 57 R HA -0.186 4.152 4.340 -0.002 0.000 0.239 57 R C 1.961 178.355 176.300 0.157 0.000 1.135 57 R CA 2.218 58.385 56.100 0.112 0.000 0.967 57 R CB -0.612 29.734 30.300 0.076 0.000 0.861 57 R HN 0.575 nan 8.270 nan 0.000 0.442 58 D N -0.285 120.196 120.400 0.135 0.000 2.117 58 D HA -0.084 4.555 4.640 -0.002 0.000 0.198 58 D C 1.812 178.184 176.300 0.120 0.000 0.982 58 D CA 1.620 55.696 54.000 0.127 0.000 0.828 58 D CB -0.637 40.237 40.800 0.123 0.000 0.967 58 D HN 0.504 nan 8.370 nan 0.000 0.464 59 G N -0.117 108.751 108.800 0.113 0.000 2.476 59 G HA2 -0.341 3.618 3.960 -0.002 0.000 0.218 59 G HA3 -0.341 3.618 3.960 -0.002 0.000 0.218 59 G C 1.631 176.583 174.900 0.087 0.000 1.164 59 G CA 0.888 46.033 45.100 0.075 0.000 0.768 59 G HN 0.300 nan 8.290 nan 0.000 0.560 60 Y N 1.832 122.148 120.300 0.027 0.000 2.114 60 Y HA -0.123 4.426 4.550 -0.001 0.000 0.282 60 Y C 2.842 178.760 175.900 0.030 0.000 1.165 60 Y CA 1.933 60.049 58.100 0.027 0.000 1.148 60 Y CB -0.501 37.978 38.460 0.033 0.000 0.972 60 Y HN 0.144 nan 8.280 nan 0.000 0.504 61 G N 0.007 108.927 108.800 0.201 0.000 2.418 61 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.217 61 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.217 61 G C 1.687 176.598 174.900 0.019 0.000 1.158 61 G CA 1.313 46.483 45.100 0.116 0.000 0.771 61 G HN 0.497 nan 8.290 nan 0.000 0.545 62 I N 0.078 120.658 120.570 0.016 0.000 2.252 62 I HA -0.119 4.050 4.170 -0.002 0.000 0.245 62 I C 2.956 179.045 176.117 -0.046 0.000 1.102 62 I CA 0.663 61.958 61.300 -0.008 0.000 1.385 62 I CB -0.103 37.897 38.000 -0.001 0.000 1.064 62 I HN -0.019 nan 8.210 nan 0.000 0.414 63 R N 0.236 120.685 120.500 -0.085 0.000 2.081 63 R HA -0.141 4.198 4.340 -0.002 0.000 0.235 63 R C 2.377 178.588 176.300 -0.148 0.000 1.131 63 R CA 1.432 57.456 56.100 -0.125 0.000 0.960 63 R CB -1.433 28.765 30.300 -0.170 0.000 0.856 63 R HN 0.409 nan 8.270 nan 0.000 0.436 64 C N 0.251 119.431 119.300 -0.199 0.000 2.413 64 C HA -0.074 4.385 4.460 -0.002 0.000 0.276 64 C C 2.904 177.851 174.990 -0.072 0.000 1.236 64 C CA 0.787 59.711 59.018 -0.158 0.000 1.735 64 C CB -1.134 26.517 27.740 -0.148 0.000 2.031 64 C HN 0.564 nan 8.230 nan 0.000 0.474 65 A N 0.248 123.041 122.820 -0.044 0.000 1.858 65 A HA -0.122 4.197 4.320 -0.002 0.000 0.216 65 A C 2.110 179.682 177.584 -0.020 0.000 1.190 65 A CA 1.533 53.559 52.037 -0.019 0.000 0.617 65 A CB -0.707 18.290 19.000 -0.005 0.000 0.827 65 A HN 0.600 nan 8.150 nan 0.000 0.443 66 L N -0.049 121.158 121.223 -0.027 0.000 2.079 66 L HA -0.150 4.189 4.340 -0.002 0.000 0.210 66 L C 2.589 179.445 176.870 -0.024 0.000 1.081 66 L CA 1.750 56.578 54.840 -0.020 0.000 0.752 66 L CB -0.576 41.468 42.059 -0.024 0.000 0.896 66 L HN 0.661 nan 8.230 nan 0.000 0.433 67 T N -5.729 108.801 114.554 -0.039 0.000 3.144 67 T HA 0.092 4.441 4.350 -0.002 0.000 0.249 67 T C 0.931 175.614 174.700 -0.029 0.000 1.089 67 T CA 0.101 62.178 62.100 -0.037 0.000 0.989 67 T CB 0.159 68.995 68.868 -0.054 0.000 0.992 67 T HN 0.078 nan 8.240 nan 0.000 0.540 68 S N 1.648 117.334 115.700 -0.023 0.000 2.751 68 S HA 0.303 4.772 4.470 -0.002 0.000 0.247 68 S C -0.068 174.528 174.600 -0.007 0.000 1.103 68 S CA -0.443 57.748 58.200 -0.014 0.000 1.090 68 S CB -0.086 63.106 63.200 -0.013 0.000 0.928 68 S HN 0.518 nan 8.310 nan 0.000 0.502 69 D N 1.328 121.724 120.400 -0.006 0.000 2.945 69 D HA -0.177 4.462 4.640 -0.002 0.000 0.225 69 D C -0.606 175.694 176.300 0.001 0.000 1.158 69 D CA 0.724 54.724 54.000 -0.001 0.000 0.805 69 D CB -1.386 39.413 40.800 -0.001 0.000 1.098 69 D HN 0.547 nan 8.370 nan 0.000 0.426 70 I N 0.826 121.397 120.570 0.002 0.000 2.355 70 I HA 0.207 4.376 4.170 -0.002 0.000 0.288 70 I C 0.818 176.941 176.117 0.010 0.000 0.999 70 I CA -0.907 60.396 61.300 0.005 0.000 1.163 70 I CB 1.443 39.446 38.000 0.005 0.000 1.316 70 I HN -0.124 nan 8.210 nan 0.000 0.454 71 E N 4.884 125.092 120.200 0.013 0.000 2.390 71 E HA 0.331 4.680 4.350 -0.002 0.000 0.261 71 E C -0.890 175.728 176.600 0.030 0.000 1.076 71 E CA -0.126 56.290 56.400 0.027 0.000 0.905 71 E CB 2.082 31.786 29.700 0.008 0.000 0.984 71 E HN 0.225 nan 8.360 nan 0.000 0.427 72 V N 1.784 121.732 119.914 0.056 0.000 2.483 72 V HA 0.598 4.717 4.120 -0.002 0.000 0.297 72 V C -0.254 175.893 176.094 0.089 0.000 1.027 72 V CA -0.655 61.674 62.300 0.048 0.000 0.855 72 V CB 1.572 33.412 31.823 0.028 0.000 0.995 72 V HN 0.741 nan 8.190 nan 0.000 0.424 73 A N 5.635 128.502 122.820 0.077 0.000 2.423 73 A HA 0.969 5.287 4.320 -0.002 0.000 0.304 73 A C -1.077 176.564 177.584 0.095 0.000 1.104 73 A CA -0.655 51.464 52.037 0.137 0.000 0.757 73 A CB 1.512 20.615 19.000 0.171 0.000 1.313 73 A HN 0.723 nan 8.150 nan 0.000 0.423 74 I N 1.070 121.728 120.570 0.146 0.000 2.465 74 I HA 0.447 4.616 4.170 -0.002 0.000 0.291 74 I C -1.146 175.099 176.117 0.213 0.000 1.014 74 I CA -0.356 61.013 61.300 0.115 0.000 1.093 74 I CB 1.895 39.949 38.000 0.089 0.000 1.267 74 I HN 0.474 nan 8.210 nan 0.000 0.431 75 I N 4.836 125.495 120.570 0.147 0.000 2.439 75 I HA 0.353 4.522 4.170 -0.002 0.000 0.285 75 I C -0.343 175.863 176.117 0.149 0.000 1.021 75 I CA -0.230 61.182 61.300 0.188 0.000 1.091 75 I CB 2.121 40.221 38.000 0.166 0.000 1.242 75 I HN 0.452 nan 8.210 nan 0.000 0.439 76 T N 2.845 117.488 114.554 0.148 0.000 2.900 76 T HA 0.485 4.834 4.350 -0.002 0.000 0.295 76 T C 0.969 175.732 174.700 0.105 0.000 1.044 76 T CA -0.173 61.999 62.100 0.120 0.000 0.995 76 T CB 1.803 70.738 68.868 0.112 0.000 1.072 76 T HN 0.706 nan 8.240 nan 0.000 0.473 77 G N 2.576 111.428 108.800 0.086 0.000 2.421 77 G HA2 0.071 4.030 3.960 -0.002 0.000 0.217 77 G HA3 0.071 4.030 3.960 -0.002 0.000 0.217 77 G C 0.784 175.721 174.900 0.062 0.000 1.143 77 G CA 0.279 45.420 45.100 0.068 0.000 0.784 77 G HN 0.639 nan 8.290 nan 0.000 0.541 78 R N -0.398 120.140 120.500 0.063 0.000 2.580 78 R HA 0.557 4.896 4.340 -0.002 0.000 0.267 78 R C -0.424 175.916 176.300 0.065 0.000 1.125 78 R CA -0.378 55.756 56.100 0.057 0.000 1.188 78 R CB 0.665 30.997 30.300 0.053 0.000 1.155 78 R HN 0.055 nan 8.270 nan 0.000 0.586 79 K N 0.343 120.778 120.400 0.058 0.000 2.578 79 K HA 0.544 4.863 4.320 -0.002 0.000 0.250 79 K C -2.034 174.599 176.600 0.055 0.000 0.955 79 K CA -0.402 55.920 56.287 0.058 0.000 0.825 79 K CB 1.849 34.379 32.500 0.050 0.000 1.151 79 K HN 0.689 nan 8.250 nan 0.000 0.432 80 A N 3.441 126.298 122.820 0.062 0.000 2.520 80 A HA 0.308 4.627 4.320 -0.002 0.000 0.298 80 A C -0.029 177.590 177.584 0.059 0.000 1.051 80 A CA -0.729 51.346 52.037 0.063 0.000 0.690 80 A CB 1.759 20.806 19.000 0.079 0.000 1.281 80 A HN 0.810 nan 8.150 nan 0.000 0.402 81 K N 1.358 121.787 120.400 0.047 0.000 2.097 81 K HA -0.159 4.160 4.320 -0.002 0.000 0.206 81 K C 1.666 178.292 176.600 0.042 0.000 1.049 81 K CA 2.557 58.864 56.287 0.035 0.000 0.933 81 K CB -0.683 31.833 32.500 0.026 0.000 0.717 81 K HN 0.893 nan 8.250 nan 0.000 0.442 82 L N -1.679 119.586 121.223 0.070 0.000 2.187 82 L HA -0.060 4.279 4.340 -0.002 0.000 0.213 82 L C 1.779 178.712 176.870 0.105 0.000 1.100 82 L CA 1.348 56.247 54.840 0.097 0.000 0.765 82 L CB -0.881 41.265 42.059 0.145 0.000 0.904 82 L HN -0.092 nan 8.230 nan 0.000 0.437 83 V N 0.274 120.260 119.914 0.120 0.000 2.453 83 V HA -0.171 3.947 4.120 -0.002 0.000 0.247 83 V C 2.647 178.739 176.094 -0.003 0.000 1.048 83 V CA 1.864 64.227 62.300 0.105 0.000 1.049 83 V CB -0.670 31.240 31.823 0.144 0.000 0.672 83 V HN 0.521 nan 8.190 nan 0.000 0.457 84 E N 0.205 120.406 120.200 0.000 0.000 2.058 84 E HA -0.259 4.089 4.350 -0.002 0.000 0.194 84 E C 1.978 178.545 176.600 -0.055 0.000 0.997 84 E CA 1.627 58.009 56.400 -0.030 0.000 0.801 84 E CB -0.272 29.416 29.700 -0.020 0.000 0.746 84 E HN 0.581 nan 8.360 nan 0.000 0.450 85 D N 0.294 120.667 120.400 -0.044 0.000 2.116 85 D HA -0.184 4.455 4.640 -0.002 0.000 0.193 85 D C 1.988 178.220 176.300 -0.115 0.000 0.998 85 D CA 1.120 55.084 54.000 -0.059 0.000 0.836 85 D CB -0.222 40.560 40.800 -0.031 0.000 0.951 85 D HN -0.040 nan 8.370 nan 0.000 0.449 86 R N 0.506 120.891 120.500 -0.191 0.000 2.092 86 R HA -0.032 4.307 4.340 -0.002 0.000 0.231 86 R C 2.162 178.304 176.300 -0.264 0.000 1.119 86 R CA 1.145 57.029 56.100 -0.360 0.000 0.970 86 R CB -0.972 28.807 30.300 -0.868 0.000 0.864 86 R HN 0.183 nan 8.270 nan 0.000 0.440 87 C N -0.130 119.058 119.300 -0.187 0.000 2.425 87 C HA 0.046 4.505 4.460 -0.002 0.000 0.277 87 C C 2.737 177.665 174.990 -0.104 0.000 1.280 87 C CA 0.713 59.656 59.018 -0.126 0.000 1.744 87 C CB -1.216 26.471 27.740 -0.088 0.000 1.989 87 C HN 0.674 nan 8.230 nan 0.000 0.491 88 A N 0.369 123.131 122.820 -0.096 0.000 1.858 88 A HA -0.202 4.117 4.320 -0.002 0.000 0.216 88 A C 2.197 179.734 177.584 -0.077 0.000 1.190 88 A CA 2.602 54.592 52.037 -0.079 0.000 0.617 88 A CB -1.312 17.648 19.000 -0.066 0.000 0.827 88 A HN 0.539 nan 8.150 nan 0.000 0.443 89 T N 0.361 114.861 114.554 -0.090 0.000 2.737 89 T HA -0.141 4.208 4.350 -0.002 0.000 0.269 89 T C 1.541 176.196 174.700 -0.075 0.000 1.040 89 T CA 1.723 63.775 62.100 -0.080 0.000 1.142 89 T CB -0.336 68.474 68.868 -0.097 0.000 0.861 89 T HN 0.375 nan 8.240 nan 0.000 0.456 90 L N -0.262 120.908 121.223 -0.089 0.000 2.585 90 L HA 0.326 4.665 4.340 -0.002 0.000 0.226 90 L C 1.694 178.528 176.870 -0.061 0.000 1.113 90 L CA 0.178 54.974 54.840 -0.074 0.000 0.876 90 L CB -0.147 41.862 42.059 -0.083 0.000 1.072 90 L HN 0.443 nan 8.230 nan 0.000 0.468 91 G N 1.651 110.413 108.800 -0.064 0.000 2.225 91 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.264 91 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.264 91 G C 0.018 174.886 174.900 -0.053 0.000 1.060 91 G CA -0.165 44.901 45.100 -0.057 0.000 0.833 91 G HN 0.281 nan 8.290 nan 0.000 0.498 92 I N 1.055 121.591 120.570 -0.057 0.000 2.371 92 I HA 0.385 4.554 4.170 -0.002 0.000 0.290 92 I C 1.562 177.631 176.117 -0.079 0.000 1.028 92 I CA 0.515 61.790 61.300 -0.041 0.000 1.345 92 I CB 1.428 39.410 38.000 -0.030 0.000 1.407 92 I HN 0.267 nan 8.210 nan 0.000 0.501 93 T N -0.126 114.357 114.554 -0.119 0.000 3.043 93 T HA 0.231 4.580 4.350 -0.002 0.000 0.272 93 T C 0.220 174.666 174.700 -0.423 0.000 0.990 93 T CA -0.157 61.789 62.100 -0.257 0.000 0.897 93 T CB -0.318 68.368 68.868 -0.303 0.000 1.111 93 T HN 0.497 nan 8.240 nan 0.000 0.529 94 H N 1.098 120.131 119.070 -0.061 0.000 2.697 94 H HA 0.650 5.205 4.556 -0.002 0.000 0.270 94 H C -1.196 174.082 175.328 -0.084 0.000 1.188 94 H CA -0.757 55.243 56.048 -0.080 0.000 1.322 94 H CB 1.006 30.791 29.762 0.037 0.000 1.405 94 H HN 0.136 nan 8.280 nan 0.000 0.502 95 L N 3.546 124.670 121.223 -0.165 0.000 2.381 95 L HA 0.441 4.780 4.340 -0.002 0.000 0.274 95 L C -1.836 174.880 176.870 -0.258 0.000 0.988 95 L CA -0.759 54.021 54.840 -0.099 0.000 0.824 95 L CB 0.576 42.593 42.059 -0.070 0.000 1.263 95 L HN 0.381 nan 8.230 nan 0.000 0.410 96 Y N 3.771 124.110 120.300 0.066 0.000 2.326 96 Y HA 0.600 5.148 4.550 -0.002 0.000 0.331 96 Y C 0.053 175.990 175.900 0.061 0.000 0.962 96 Y CA -0.543 57.596 58.100 0.064 0.000 1.167 96 Y CB 1.577 40.084 38.460 0.078 0.000 1.148 96 Y HN 0.544 nan 8.280 nan 0.000 0.463 97 Q N 0.604 120.503 119.800 0.165 0.000 2.306 97 Q HA 0.537 4.875 4.340 -0.002 0.000 0.269 97 Q C 0.619 176.686 176.000 0.111 0.000 1.053 97 Q CA -0.555 55.320 55.803 0.121 0.000 0.879 97 Q CB 2.037 30.823 28.738 0.081 0.000 1.344 97 Q HN 0.977 nan 8.270 nan 0.000 0.464 98 G N 1.196 110.049 108.800 0.088 0.000 2.225 98 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.267 98 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.267 98 G C -0.137 174.808 174.900 0.074 0.000 1.024 98 G CA 0.722 45.865 45.100 0.072 0.000 0.784 98 G HN 0.374 nan 8.290 nan 0.000 0.507 99 Q N -0.122 119.730 119.800 0.087 0.000 2.394 99 Q HA 0.728 5.067 4.340 -0.002 0.000 0.259 99 Q C 1.009 177.046 176.000 0.062 0.000 1.021 99 Q CA 0.027 55.878 55.803 0.080 0.000 0.805 99 Q CB 1.241 30.041 28.738 0.103 0.000 1.226 99 Q HN 0.077 nan 8.270 nan 0.000 0.476 100 S N 2.554 118.281 115.700 0.044 0.000 2.492 100 S HA 0.101 4.569 4.470 -0.002 0.000 0.218 100 S C 0.374 174.985 174.600 0.018 0.000 1.016 100 S CA -0.080 58.139 58.200 0.032 0.000 0.916 100 S CB 0.210 63.425 63.200 0.025 0.000 0.791 100 S HN 0.583 nan 8.310 nan 0.000 0.513 101 N N 2.260 120.970 118.700 0.016 0.000 2.868 101 N HA 0.186 4.925 4.740 -0.002 0.000 0.252 101 N C 0.468 175.978 175.510 -0.000 0.000 1.130 101 N CA -0.001 53.050 53.050 0.003 0.000 1.026 101 N CB 0.221 38.710 38.487 0.004 0.000 1.335 101 N HN 0.160 nan 8.380 nan 0.000 0.516 102 K N 1.639 122.033 120.400 -0.010 0.000 2.365 102 K HA 0.029 4.348 4.320 -0.002 0.000 0.199 102 K C 1.295 177.888 176.600 -0.011 0.000 1.045 102 K CA 0.583 56.867 56.287 -0.005 0.000 0.962 102 K CB 0.289 32.793 32.500 0.007 0.000 0.759 102 K HN 0.466 nan 8.250 nan 0.000 0.469 103 L N 0.721 121.930 121.223 -0.025 0.000 2.275 103 L HA -0.138 4.201 4.340 -0.002 0.000 0.215 103 L C 2.094 178.997 176.870 0.055 0.000 1.119 103 L CA 0.793 55.651 54.840 0.030 0.000 0.790 103 L CB -0.312 41.741 42.059 -0.009 0.000 0.919 103 L HN 0.167 nan 8.230 nan 0.000 0.443 104 I N -0.159 120.415 120.570 0.007 0.000 2.163 104 I HA -0.274 3.895 4.170 -0.002 0.000 0.240 104 I C 2.763 178.839 176.117 -0.068 0.000 1.081 104 I CA 1.340 62.633 61.300 -0.011 0.000 1.353 104 I CB -0.391 37.609 38.000 0.001 0.000 1.054 104 I HN 0.183 nan 8.210 nan 0.000 0.407 105 A N 0.200 122.931 122.820 -0.148 0.000 1.969 105 A HA -0.236 4.083 4.320 -0.002 0.000 0.218 105 A C 2.268 179.591 177.584 -0.434 0.000 1.169 105 A CA 1.252 52.985 52.037 -0.507 0.000 0.635 105 A CB -0.981 17.606 19.000 -0.688 0.000 0.810 105 A HN 0.485 nan 8.150 nan 0.000 0.445 106 F N 1.021 120.798 119.950 -0.289 0.000 2.102 106 F HA -0.184 4.342 4.527 -0.001 0.000 0.298 106 F C 2.589 178.306 175.800 -0.138 0.000 1.105 106 F CA 1.904 59.796 58.000 -0.179 0.000 1.239 106 F CB -0.109 38.823 39.000 -0.114 0.000 0.991 106 F HN 0.215 nan 8.300 nan 0.000 0.474 107 S N -0.053 115.538 115.700 -0.181 0.000 2.359 107 S HA -0.281 4.188 4.470 -0.002 0.000 0.224 107 S C 1.559 176.040 174.600 -0.199 0.000 1.035 107 S CA 1.687 59.749 58.200 -0.231 0.000 1.018 107 S CB -0.636 62.511 63.200 -0.088 0.000 0.876 107 S HN 0.566 nan 8.310 nan 0.000 0.448 108 D N 1.083 121.402 120.400 -0.136 0.000 2.106 108 D HA -0.107 4.532 4.640 -0.002 0.000 0.191 108 D C 1.867 178.146 176.300 -0.035 0.000 0.997 108 D CA 1.083 55.055 54.000 -0.047 0.000 0.834 108 D CB -0.236 40.585 40.800 0.035 0.000 0.956 108 D HN 0.256 nan 8.370 nan 0.000 0.448 109 L N -0.148 121.015 121.223 -0.099 0.000 2.046 109 L HA -0.120 4.219 4.340 -0.002 0.000 0.208 109 L C 2.439 179.204 176.870 -0.176 0.000 1.077 109 L CA 0.613 55.407 54.840 -0.076 0.000 0.747 109 L CB -0.195 41.815 42.059 -0.081 0.000 0.896 109 L HN 0.236 nan 8.230 nan 0.000 0.432 110 L N -0.352 120.687 121.223 -0.306 0.000 2.093 110 L HA -0.202 4.137 4.340 -0.002 0.000 0.208 110 L C 3.057 179.819 176.870 -0.179 0.000 1.085 110 L CA 1.613 56.269 54.840 -0.307 0.000 0.755 110 L CB -1.054 40.717 42.059 -0.479 0.000 0.904 110 L HN 0.361 nan 8.230 nan 0.000 0.435 111 E N 0.825 120.939 120.200 -0.143 0.000 2.107 111 E HA -0.197 4.152 4.350 -0.002 0.000 0.191 111 E C 2.138 178.709 176.600 -0.048 0.000 0.982 111 E CA 1.139 57.489 56.400 -0.083 0.000 0.809 111 E CB -0.302 29.360 29.700 -0.063 0.000 0.756 111 E HN 0.474 nan 8.360 nan 0.000 0.459 112 K N -0.616 119.765 120.400 -0.033 0.000 2.062 112 K HA 0.168 4.487 4.320 -0.002 0.000 0.205 112 K C 2.062 178.655 176.600 -0.012 0.000 1.051 112 K CA 1.088 57.378 56.287 0.004 0.000 0.941 112 K CB 0.005 32.540 32.500 0.059 0.000 0.719 112 K HN 0.285 nan 8.250 nan 0.000 0.440 113 L N 0.230 121.418 121.223 -0.058 0.000 2.592 113 L HA 0.194 4.533 4.340 -0.002 0.000 0.227 113 L C 0.352 177.188 176.870 -0.056 0.000 1.127 113 L CA -0.152 54.647 54.840 -0.068 0.000 0.884 113 L CB 0.012 41.990 42.059 -0.135 0.000 1.065 113 L HN 0.135 nan 8.230 nan 0.000 0.457 114 A N 1.344 124.129 122.820 -0.058 0.000 2.610 114 A HA -0.243 4.076 4.320 -0.002 0.000 0.299 114 A C -0.092 177.458 177.584 -0.056 0.000 1.487 114 A CA 0.743 52.749 52.037 -0.052 0.000 0.743 114 A CB -2.092 16.889 19.000 -0.032 0.000 1.070 114 A HN 0.439 nan 8.150 nan 0.000 0.439 115 I N -0.195 120.328 120.570 -0.079 0.000 2.465 115 I HA 0.666 4.835 4.170 -0.002 0.000 0.291 115 I C 0.514 176.584 176.117 -0.079 0.000 1.014 115 I CA -0.204 61.054 61.300 -0.071 0.000 1.093 115 I CB 1.652 39.608 38.000 -0.073 0.000 1.267 115 I HN 0.776 nan 8.210 nan 0.000 0.431 116 A N 9.192 131.984 122.820 -0.047 0.000 2.425 116 A HA 0.424 4.743 4.320 -0.002 0.000 0.249 116 A C -1.793 175.784 177.584 -0.011 0.000 1.084 116 A CA -1.076 50.941 52.037 -0.034 0.000 0.781 116 A CB -0.168 18.822 19.000 -0.016 0.000 1.019 116 A HN 0.659 nan 8.150 nan 0.000 0.490 117 P HA -0.199 nan 4.420 nan 0.000 0.220 117 P C 0.983 178.339 177.300 0.094 0.000 1.148 117 P CA 1.428 64.590 63.100 0.104 0.000 0.803 117 P CB 0.081 31.875 31.700 0.156 0.000 0.782 118 E N 0.047 120.277 120.200 0.049 0.000 2.338 118 E HA -0.134 4.215 4.350 -0.002 0.000 0.197 118 E C 0.699 177.320 176.600 0.036 0.000 1.007 118 E CA 0.813 57.236 56.400 0.038 0.000 0.849 118 E CB -0.948 28.766 29.700 0.023 0.000 0.774 118 E HN 0.285 nan 8.360 nan 0.000 0.506 119 N N 1.036 119.756 118.700 0.033 0.000 2.251 119 N HA 0.122 4.861 4.740 -0.002 0.000 0.217 119 N C -0.550 174.985 175.510 0.041 0.000 1.124 119 N CA 0.045 53.111 53.050 0.027 0.000 0.843 119 N CB 1.381 39.874 38.487 0.011 0.000 1.024 119 N HN -0.016 nan 8.380 nan 0.000 0.501 120 V N 0.572 120.529 119.914 0.073 0.000 2.628 120 V HA 0.752 4.871 4.120 -0.002 0.000 0.306 120 V C -0.092 176.067 176.094 0.108 0.000 1.045 120 V CA -1.135 61.230 62.300 0.109 0.000 0.905 120 V CB 1.782 33.730 31.823 0.207 0.000 0.997 120 V HN 0.115 nan 8.190 nan 0.000 0.436 121 A N 3.683 126.564 122.820 0.101 0.000 2.365 121 A HA 0.839 5.158 4.320 -0.002 0.000 0.318 121 A C -1.593 176.071 177.584 0.133 0.000 1.091 121 A CA -0.558 51.541 52.037 0.103 0.000 0.763 121 A CB 1.218 20.258 19.000 0.067 0.000 1.248 121 A HN 0.895 nan 8.150 nan 0.000 0.442 122 Y N 1.663 121.973 120.300 0.017 0.000 2.406 122 Y HA 0.551 5.100 4.550 -0.002 0.000 0.340 122 Y C -1.114 174.805 175.900 0.032 0.000 0.975 122 Y CA -0.705 57.398 58.100 0.005 0.000 1.056 122 Y CB 2.097 40.514 38.460 -0.072 0.000 1.210 122 Y HN 0.487 nan 8.280 nan 0.000 0.448 123 V N 5.972 125.902 119.914 0.027 0.000 2.350 123 V HA 0.752 4.871 4.120 -0.002 0.000 0.285 123 V C 0.157 176.353 176.094 0.169 0.000 1.014 123 V CA -0.236 62.136 62.300 0.120 0.000 0.831 123 V CB 0.875 32.715 31.823 0.029 0.000 1.000 123 V HN 0.935 nan 8.190 nan 0.000 0.433 124 G N 2.450 111.443 108.800 0.321 0.000 2.714 124 G HA2 0.669 4.627 3.960 -0.002 0.000 0.292 124 G HA3 0.669 4.627 3.960 -0.002 0.000 0.292 124 G C -0.251 174.755 174.900 0.176 0.000 1.308 124 G CA 0.005 45.297 45.100 0.319 0.000 0.964 124 G HN 0.626 nan 8.290 nan 0.000 0.484 125 D N -1.664 118.823 120.400 0.145 0.000 2.490 125 D HA 0.147 4.786 4.640 -0.002 0.000 0.246 125 D C -0.595 175.767 176.300 0.103 0.000 1.196 125 D CA 0.079 54.139 54.000 0.101 0.000 0.812 125 D CB 1.076 41.922 40.800 0.075 0.000 1.191 125 D HN 0.239 nan 8.370 nan 0.000 0.531 126 D N -0.329 120.130 120.400 0.099 0.000 2.626 126 D HA 0.323 4.962 4.640 -0.002 0.000 0.278 126 D C 1.280 177.601 176.300 0.035 0.000 1.211 126 D CA -0.653 53.383 54.000 0.059 0.000 0.903 126 D CB 1.726 42.545 40.800 0.032 0.000 1.408 126 D HN -0.163 nan 8.370 nan 0.000 0.454 127 L N 0.944 122.142 121.223 -0.042 0.000 2.191 127 L HA -0.059 4.280 4.340 -0.002 0.000 0.212 127 L C 2.294 179.182 176.870 0.029 0.000 1.103 127 L CA 0.549 55.375 54.840 -0.024 0.000 0.769 127 L CB -0.285 41.704 42.059 -0.116 0.000 0.908 127 L HN 0.456 nan 8.230 nan 0.000 0.438 128 I N 0.361 120.935 120.570 0.006 0.000 2.423 128 I HA -0.308 3.861 4.170 -0.002 0.000 0.254 128 I C 1.853 177.966 176.117 -0.007 0.000 1.151 128 I CA 1.608 62.913 61.300 0.008 0.000 1.421 128 I CB -0.308 37.700 38.000 0.013 0.000 1.079 128 I HN 0.250 nan 8.210 nan 0.000 0.431 129 D N -0.881 119.524 120.400 0.009 0.000 2.323 129 D HA -0.192 4.447 4.640 -0.002 0.000 0.209 129 D C 1.791 177.945 176.300 -0.242 0.000 0.973 129 D CA 0.497 54.428 54.000 -0.115 0.000 0.874 129 D CB -0.389 40.434 40.800 0.038 0.000 0.930 129 D HN 0.595 nan 8.370 nan 0.000 0.521 130 W N 2.173 123.336 121.300 -0.228 0.000 2.358 130 W HA -0.096 4.563 4.660 -0.001 0.000 0.303 130 W C -1.281 175.085 176.519 -0.254 0.000 1.208 130 W CA 0.824 58.037 57.345 -0.220 0.000 1.274 130 W CB -0.868 28.513 29.460 -0.133 0.000 1.138 130 W HN 0.017 nan 8.180 nan 0.000 0.515 131 P HA -0.205 nan 4.420 nan 0.000 0.216 131 P C 1.778 178.693 177.300 -0.641 0.000 1.150 131 P CA 2.048 64.861 63.100 -0.477 0.000 0.843 131 P CB -0.225 31.332 31.700 -0.237 0.000 0.787 132 V N -1.293 118.198 119.914 -0.706 0.000 2.379 132 V HA -0.197 3.922 4.120 -0.002 0.000 0.245 132 V C 2.383 177.860 176.094 -1.028 0.000 1.044 132 V CA 1.705 63.422 62.300 -0.971 0.000 1.036 132 V CB -1.161 30.073 31.823 -0.980 0.000 0.664 132 V HN 0.077 nan 8.190 nan 0.000 0.453 133 M N -0.200 118.796 119.600 -1.007 0.000 2.202 133 M HA -0.227 4.252 4.480 -0.002 0.000 0.262 133 M C 2.202 177.948 176.300 -0.924 0.000 1.063 133 M CA 1.813 56.649 55.300 -0.774 0.000 1.097 133 M CB -0.417 31.925 32.600 -0.430 0.000 1.382 133 M HN 0.389 nan 8.290 nan 0.000 0.413 134 E N 0.606 119.976 120.200 -1.384 0.000 2.204 134 E HA -0.173 4.176 4.350 -0.002 0.000 0.194 134 E C 1.464 177.733 176.600 -0.552 0.000 0.989 134 E CA 1.038 56.707 56.400 -1.218 0.000 0.824 134 E CB 0.240 29.213 29.700 -1.212 0.000 0.756 134 E HN 0.455 nan 8.360 nan 0.000 0.477 135 K N 0.039 120.144 120.400 -0.491 0.000 2.352 135 K HA 0.080 4.399 4.320 -0.002 0.000 0.194 135 K C 0.599 177.131 176.600 -0.114 0.000 1.038 135 K CA 0.248 56.388 56.287 -0.245 0.000 1.023 135 K CB 1.083 33.473 32.500 -0.182 0.000 0.840 135 K HN 0.026 nan 8.250 nan 0.000 0.519 136 V N -1.913 117.900 119.914 -0.169 0.000 3.083 136 V HA 0.344 4.463 4.120 -0.002 0.000 0.306 136 V C 1.372 177.469 176.094 0.004 0.000 1.077 136 V CA -0.224 62.065 62.300 -0.018 0.000 1.073 136 V CB 1.082 32.901 31.823 -0.007 0.000 1.081 136 V HN 0.166 nan 8.190 nan 0.000 0.474 137 G N 0.807 109.633 108.800 0.044 0.000 2.408 137 G HA2 0.027 3.986 3.960 -0.002 0.000 0.217 137 G HA3 0.027 3.986 3.960 -0.002 0.000 0.217 137 G C 0.304 175.230 174.900 0.043 0.000 1.150 137 G CA 0.947 46.070 45.100 0.038 0.000 0.776 137 G HN 0.716 nan 8.290 nan 0.000 0.542 138 L N 1.888 123.144 121.223 0.056 0.000 2.415 138 L HA 0.515 4.854 4.340 -0.002 0.000 0.268 138 L C -0.095 176.836 176.870 0.101 0.000 0.984 138 L CA -0.898 53.987 54.840 0.074 0.000 0.853 138 L CB 1.768 43.864 42.059 0.061 0.000 1.215 138 L HN 0.064 nan 8.230 nan 0.000 0.419 139 S N 3.644 119.412 115.700 0.114 0.000 2.525 139 S HA 0.857 5.325 4.470 -0.002 0.000 0.278 139 S C -0.383 174.337 174.600 0.201 0.000 1.234 139 S CA -0.684 57.607 58.200 0.152 0.000 1.058 139 S CB 1.683 64.977 63.200 0.157 0.000 0.983 139 S HN 0.363 nan 8.310 nan 0.000 0.495 140 V N 1.732 121.776 119.914 0.217 0.000 2.638 140 V HA 0.791 4.910 4.120 -0.002 0.000 0.306 140 V C 0.033 176.226 176.094 0.166 0.000 1.052 140 V CA -0.741 61.681 62.300 0.203 0.000 0.885 140 V CB 1.493 33.443 31.823 0.212 0.000 0.999 140 V HN 1.207 nan 8.190 nan 0.000 0.424 141 A N 3.904 126.779 122.820 0.092 0.000 2.337 141 A HA 0.876 5.195 4.320 -0.002 0.000 0.329 141 A C -0.147 177.435 177.584 -0.004 0.000 1.146 141 A CA -0.597 51.476 52.037 0.060 0.000 0.800 141 A CB 1.585 20.605 19.000 0.035 0.000 1.220 141 A HN 1.406 nan 8.150 nan 0.000 0.472 142 V N 0.346 120.267 119.914 0.011 0.000 3.051 142 V HA 0.485 4.604 4.120 -0.002 0.000 0.306 142 V C 1.512 177.577 176.094 -0.049 0.000 1.083 142 V CA 0.252 62.540 62.300 -0.021 0.000 1.104 142 V CB 0.091 31.916 31.823 0.005 0.000 1.027 142 V HN 1.551 nan 8.190 nan 0.000 0.483 143 A N 2.462 125.242 122.820 -0.067 0.000 1.940 143 A HA -0.220 4.098 4.320 -0.002 0.000 0.221 143 A C 1.487 179.041 177.584 -0.050 0.000 1.190 143 A CA 2.263 54.258 52.037 -0.070 0.000 0.647 143 A CB -0.891 18.075 19.000 -0.056 0.000 0.821 143 A HN 1.221 nan 8.150 nan 0.000 0.457 144 D N -0.954 119.426 120.400 -0.033 0.000 2.525 144 D HA 0.511 5.150 4.640 -0.002 0.000 0.229 144 D C 0.413 176.703 176.300 -0.017 0.000 1.202 144 D CA 0.289 54.271 54.000 -0.029 0.000 0.828 144 D CB -0.737 40.051 40.800 -0.021 0.000 1.008 144 D HN 0.440 nan 8.370 nan 0.000 0.493 145 A N 0.525 123.340 122.820 -0.008 0.000 2.409 145 A HA 0.055 4.374 4.320 -0.002 0.000 0.246 145 A C 0.481 178.080 177.584 0.025 0.000 1.099 145 A CA -0.299 51.753 52.037 0.026 0.000 0.789 145 A CB -0.109 18.911 19.000 0.033 0.000 1.053 145 A HN 0.513 nan 8.150 nan 0.000 0.503 146 H N 0.984 120.044 119.070 -0.018 0.000 3.094 146 H HA 0.005 4.560 4.556 -0.002 0.000 0.320 146 H C -1.588 173.713 175.328 -0.045 0.000 1.000 146 H CA -0.654 55.377 56.048 -0.028 0.000 1.413 146 H CB 0.684 30.431 29.762 -0.025 0.000 1.405 146 H HN 0.235 nan 8.280 nan 0.000 0.586 147 P HA -0.184 nan 4.420 nan 0.000 0.217 147 P C 1.691 178.937 177.300 -0.090 0.000 1.148 147 P CA 1.193 64.146 63.100 -0.245 0.000 0.834 147 P CB 0.170 31.674 31.700 -0.325 0.000 0.783 148 L N -2.229 119.055 121.223 0.101 0.000 2.240 148 L HA -0.094 4.245 4.340 -0.002 0.000 0.211 148 L C 2.239 179.086 176.870 -0.039 0.000 1.106 148 L CA 0.578 55.468 54.840 0.083 0.000 0.793 148 L CB -0.605 41.546 42.059 0.154 0.000 0.927 148 L HN 0.012 nan 8.230 nan 0.000 0.446 149 L N -0.022 121.210 121.223 0.015 0.000 2.109 149 L HA -0.117 4.222 4.340 -0.002 0.000 0.207 149 L C 2.283 179.086 176.870 -0.112 0.000 1.086 149 L CA 1.457 56.250 54.840 -0.079 0.000 0.760 149 L CB -0.202 41.871 42.059 0.023 0.000 0.910 149 L HN 0.059 nan 8.230 nan 0.000 0.437 150 I N 0.401 120.929 120.570 -0.071 0.000 2.113 150 I HA -0.289 3.880 4.170 -0.002 0.000 0.242 150 I C -0.391 175.669 176.117 -0.095 0.000 1.064 150 I CA 1.696 62.951 61.300 -0.074 0.000 1.320 150 I CB -1.632 36.324 38.000 -0.073 0.000 1.028 150 I HN 0.299 nan 8.210 nan 0.000 0.406 151 P HA -0.047 nan 4.420 nan 0.000 0.233 151 P C 1.185 178.397 177.300 -0.147 0.000 1.167 151 P CA 1.041 64.074 63.100 -0.112 0.000 0.770 151 P CB -0.052 31.581 31.700 -0.110 0.000 0.837 152 R N -0.439 119.906 120.500 -0.259 0.000 2.161 152 R HA 0.242 4.580 4.340 -0.002 0.000 0.213 152 R C 1.044 177.289 176.300 -0.092 0.000 1.055 152 R CA 0.159 56.002 56.100 -0.428 0.000 0.996 152 R CB -0.260 29.319 30.300 -1.202 0.000 0.901 152 R HN 0.122 nan 8.270 nan 0.000 0.456 153 A N 1.270 124.102 122.820 0.019 0.000 2.351 153 A HA 0.069 4.388 4.320 -0.002 0.000 0.257 153 A C 0.222 177.891 177.584 0.142 0.000 1.087 153 A CA -0.489 51.651 52.037 0.172 0.000 0.798 153 A CB 0.453 19.533 19.000 0.133 0.000 1.033 153 A HN 0.032 nan 8.150 nan 0.000 0.488 154 D N -0.877 119.631 120.400 0.180 0.000 2.144 154 D HA -0.048 4.590 4.640 -0.002 0.000 0.200 154 D C -0.248 176.178 176.300 0.209 0.000 0.978 154 D CA 2.047 56.146 54.000 0.164 0.000 0.833 154 D CB -0.008 40.883 40.800 0.152 0.000 0.961 154 D HN 0.527 nan 8.370 nan 0.000 0.470 155 Y N 0.033 120.367 120.300 0.057 0.000 2.457 155 Y HA 0.393 4.942 4.550 -0.002 0.000 0.343 155 Y C -1.359 174.561 175.900 0.033 0.000 0.994 155 Y CA -1.036 57.087 58.100 0.039 0.000 1.031 155 Y CB 1.637 40.117 38.460 0.033 0.000 1.246 155 Y HN -0.395 nan 8.280 nan 0.000 0.449 156 V N 5.372 124.915 119.914 -0.618 0.000 2.384 156 V HA 0.335 4.454 4.120 -0.002 0.000 0.287 156 V C 0.023 175.597 176.094 -0.867 0.000 1.020 156 V CA -0.639 61.349 62.300 -0.520 0.000 0.850 156 V CB 1.466 33.128 31.823 -0.269 0.000 0.987 156 V HN 0.896 nan 8.190 nan 0.000 0.436 157 T N 2.488 116.712 114.554 -0.549 0.000 2.900 157 T HA 0.210 4.559 4.350 -0.002 0.000 0.307 157 T C 1.060 175.610 174.700 -0.250 0.000 1.065 157 T CA -0.208 61.658 62.100 -0.391 0.000 1.105 157 T CB 0.997 69.778 68.868 -0.146 0.000 0.979 157 T HN 0.512 nan 8.240 nan 0.000 0.544 158 R N 0.843 121.252 120.500 -0.152 0.000 2.090 158 R HA 0.241 4.580 4.340 -0.002 0.000 0.228 158 R C 0.660 176.945 176.300 -0.026 0.000 1.110 158 R CA 0.747 56.819 56.100 -0.046 0.000 0.973 158 R CB -0.226 30.116 30.300 0.070 0.000 0.869 158 R HN 0.627 nan 8.270 nan 0.000 0.440 159 I N 0.820 121.361 120.570 -0.049 0.000 2.440 159 I HA 0.284 4.453 4.170 -0.002 0.000 0.294 159 I C 0.506 176.610 176.117 -0.023 0.000 0.995 159 I CA -1.361 59.932 61.300 -0.012 0.000 1.306 159 I CB 0.925 38.926 38.000 0.002 0.000 1.407 159 I HN 0.066 nan 8.210 nan 0.000 0.501 160 A N 4.262 127.080 122.820 -0.004 0.000 2.425 160 A HA 0.494 4.813 4.320 -0.002 0.000 0.242 160 A C 0.859 178.445 177.584 0.003 0.000 1.077 160 A CA -0.038 51.996 52.037 -0.004 0.000 0.781 160 A CB -0.121 18.880 19.000 0.001 0.000 1.020 160 A HN 0.931 nan 8.150 nan 0.000 0.494 161 G N -0.507 108.296 108.800 0.005 0.000 2.265 161 G HA2 0.483 4.442 3.960 -0.002 0.000 0.240 161 G HA3 0.483 4.442 3.960 -0.002 0.000 0.240 161 G C 1.261 176.170 174.900 0.015 0.000 1.270 161 G CA 0.516 45.624 45.100 0.013 0.000 0.901 161 G HN 2.349 nan 8.290 nan 0.000 0.507 162 G N 2.324 111.139 108.800 0.024 0.000 2.205 162 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.261 162 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.261 162 G C 1.284 176.206 174.900 0.036 0.000 0.980 162 G CA 0.542 45.657 45.100 0.025 0.000 0.632 162 G HN 0.723 nan 8.290 nan 0.000 0.533 163 R N 0.053 120.575 120.500 0.036 0.000 2.397 163 R HA 0.439 4.778 4.340 -0.002 0.000 0.241 163 R C 1.604 177.938 176.300 0.056 0.000 0.914 163 R CA 0.888 57.014 56.100 0.043 0.000 1.071 163 R CB 0.436 30.757 30.300 0.035 0.000 1.116 163 R HN 1.409 nan 8.270 nan 0.000 0.524 164 G N -0.046 108.788 108.800 0.057 0.000 2.148 164 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.120 164 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.120 164 G C 0.846 175.761 174.900 0.024 0.000 1.034 164 G CA 0.107 45.247 45.100 0.067 0.000 0.710 164 G HN 0.294 nan 8.290 nan 0.000 0.495 165 A N -0.187 122.637 122.820 0.007 0.000 1.902 165 A HA 0.249 4.567 4.320 -0.002 0.000 0.217 165 A C 2.533 180.109 177.584 -0.014 0.000 1.181 165 A CA 2.584 54.604 52.037 -0.027 0.000 0.623 165 A CB -0.409 18.585 19.000 -0.009 0.000 0.818 165 A HN 1.055 nan 8.150 nan 0.000 0.443 166 V N 0.133 120.061 119.914 0.024 0.000 2.358 166 V HA -0.233 3.886 4.120 -0.002 0.000 0.246 166 V C 2.653 178.772 176.094 0.042 0.000 1.047 166 V CA 2.295 64.616 62.300 0.035 0.000 1.035 166 V CB -0.846 31.008 31.823 0.052 0.000 0.658 166 V HN 0.662 nan 8.190 nan 0.000 0.452 167 R N 1.086 121.624 120.500 0.063 0.000 2.096 167 R HA -0.243 4.096 4.340 -0.002 0.000 0.240 167 R C 2.247 178.594 176.300 0.077 0.000 1.139 167 R CA 2.441 58.604 56.100 0.105 0.000 0.952 167 R CB -0.804 29.587 30.300 0.152 0.000 0.854 167 R HN 0.673 nan 8.270 nan 0.000 0.436 168 E N -0.636 119.522 120.200 -0.069 0.000 2.085 168 E HA -0.167 4.182 4.350 -0.002 0.000 0.194 168 E C 1.726 178.255 176.600 -0.119 0.000 0.994 168 E CA 1.877 58.052 56.400 -0.375 0.000 0.801 168 E CB -0.002 29.239 29.700 -0.765 0.000 0.743 168 E HN 0.253 nan 8.360 nan 0.000 0.453 169 V N 0.548 120.444 119.914 -0.030 0.000 2.358 169 V HA -0.309 3.810 4.120 -0.002 0.000 0.246 169 V C 2.595 178.700 176.094 0.018 0.000 1.047 169 V CA 1.591 63.900 62.300 0.015 0.000 1.035 169 V CB -0.538 31.314 31.823 0.048 0.000 0.658 169 V HN 0.541 nan 8.190 nan 0.000 0.452 170 C N 0.277 119.600 119.300 0.039 0.000 2.432 170 C HA -0.168 4.291 4.460 -0.002 0.000 0.277 170 C C 2.574 177.605 174.990 0.068 0.000 1.249 170 C CA 1.021 60.069 59.018 0.050 0.000 1.725 170 C CB -1.071 26.707 27.740 0.064 0.000 2.028 170 C HN 0.593 nan 8.230 nan 0.000 0.477 171 D N 0.546 121.015 120.400 0.115 0.000 2.149 171 D HA -0.125 4.514 4.640 -0.002 0.000 0.198 171 D C 1.869 178.229 176.300 0.101 0.000 0.990 171 D CA 0.952 55.044 54.000 0.155 0.000 0.839 171 D CB -0.555 40.432 40.800 0.311 0.000 0.948 171 D HN 0.339 nan 8.370 nan 0.000 0.460 172 L N 0.576 121.831 121.223 0.054 0.000 2.027 172 L HA -0.089 4.250 4.340 -0.002 0.000 0.206 172 L C 2.177 179.031 176.870 -0.027 0.000 1.074 172 L CA 1.366 56.193 54.840 -0.022 0.000 0.745 172 L CB -0.546 41.425 42.059 -0.148 0.000 0.898 172 L HN 0.015 nan 8.230 nan 0.000 0.433 173 L N -1.401 119.814 121.223 -0.013 0.000 2.046 173 L HA -0.223 4.116 4.340 -0.002 0.000 0.208 173 L C 2.513 179.385 176.870 0.004 0.000 1.077 173 L CA 1.243 56.078 54.840 -0.007 0.000 0.747 173 L CB -0.660 41.400 42.059 0.002 0.000 0.896 173 L HN 0.295 nan 8.230 nan 0.000 0.432 174 L N -0.687 120.547 121.223 0.018 0.000 2.056 174 L HA -0.220 4.119 4.340 -0.002 0.000 0.207 174 L C 2.564 179.446 176.870 0.020 0.000 1.078 174 L CA 0.731 55.584 54.840 0.021 0.000 0.749 174 L CB -0.503 41.576 42.059 0.034 0.000 0.901 174 L HN 0.204 nan 8.230 nan 0.000 0.433 175 L N 0.362 121.600 121.223 0.025 0.000 2.012 175 L HA -0.185 4.154 4.340 -0.002 0.000 0.210 175 L C 2.607 179.482 176.870 0.007 0.000 1.073 175 L CA 2.095 56.948 54.840 0.020 0.000 0.748 175 L CB -0.683 41.392 42.059 0.027 0.000 0.891 175 L HN 0.165 nan 8.230 nan 0.000 0.431 176 A N -1.465 121.353 122.820 -0.003 0.000 2.015 176 A HA -0.199 4.120 4.320 -0.002 0.000 0.219 176 A C 2.080 179.662 177.584 -0.002 0.000 1.163 176 A CA 1.632 53.664 52.037 -0.008 0.000 0.646 176 A CB -0.460 18.528 19.000 -0.021 0.000 0.806 176 A HN 0.697 nan 8.150 nan 0.000 0.448 177 Q N -1.340 118.460 119.800 0.001 0.000 2.280 177 Q HA 0.299 4.638 4.340 -0.002 0.000 0.201 177 Q C 0.690 176.693 176.000 0.005 0.000 0.890 177 Q CA 0.174 55.979 55.803 0.003 0.000 0.947 177 Q CB 0.278 29.018 28.738 0.003 0.000 1.081 177 Q HN 0.781 nan 8.270 nan 0.000 0.502 178 G N 2.126 110.930 108.800 0.007 0.000 2.314 178 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.292 178 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.292 178 G C 0.262 175.168 174.900 0.010 0.000 1.059 178 G CA 0.577 45.682 45.100 0.008 0.000 0.982 178 G HN 0.346 nan 8.290 nan 0.000 0.505 179 K N -1.230 119.178 120.400 0.013 0.000 2.554 179 K HA 0.263 4.582 4.320 -0.002 0.000 0.211 179 K C 1.928 178.542 176.600 0.023 0.000 1.226 179 K CA -0.114 56.181 56.287 0.014 0.000 1.025 179 K CB 0.386 32.892 32.500 0.009 0.000 1.021 179 K HN 0.240 nan 8.250 nan 0.000 0.600 180 L N 1.829 123.070 121.223 0.031 0.000 2.027 180 L HA -0.110 4.229 4.340 -0.002 0.000 0.206 180 L C 1.213 178.113 176.870 0.050 0.000 1.074 180 L CA 2.125 56.994 54.840 0.047 0.000 0.745 180 L CB -0.078 42.011 42.059 0.049 0.000 0.898 180 L HN 0.054 nan 8.230 nan 0.000 0.433 181 D N 0.140 120.561 120.400 0.036 0.000 2.144 181 D HA -0.130 4.509 4.640 -0.002 0.000 0.200 181 D C 2.288 178.608 176.300 0.034 0.000 0.978 181 D CA 1.383 55.403 54.000 0.034 0.000 0.833 181 D CB -0.225 40.588 40.800 0.022 0.000 0.961 181 D HN 0.619 nan 8.370 nan 0.000 0.470 182 E N 1.410 121.626 120.200 0.027 0.000 2.038 182 E HA 0.008 4.357 4.350 -0.002 0.000 0.195 182 E C 1.341 177.954 176.600 0.022 0.000 1.000 182 E CA 1.147 57.559 56.400 0.020 0.000 0.803 182 E CB -0.958 28.749 29.700 0.012 0.000 0.750 182 E HN 0.397 nan 8.360 nan 0.000 0.448 183 A N 0.216 123.051 122.820 0.025 0.000 2.567 183 A HA 0.503 4.822 4.320 -0.002 0.000 0.240 183 A C 0.580 178.162 177.584 -0.003 0.000 1.053 183 A CA 0.766 52.805 52.037 0.003 0.000 0.755 183 A CB -0.498 18.507 19.000 0.007 0.000 0.978 183 A HN 0.964 nan 8.150 nan 0.000 0.507 184 K N 1.739 122.104 120.400 -0.057 0.000 2.274 184 K HA 0.700 5.018 4.320 -0.002 0.000 0.262 184 K C 0.074 176.525 176.600 -0.248 0.000 0.961 184 K CA -0.045 56.190 56.287 -0.087 0.000 0.833 184 K CB 1.731 34.208 32.500 -0.038 0.000 1.102 184 K HN 2.025 nan 8.250 nan 0.000 0.436 185 G N 0.357 108.871 108.800 -0.477 0.000 2.766 185 G HA2 0.577 4.536 3.960 -0.002 0.000 0.288 185 G HA3 0.577 4.536 3.960 -0.002 0.000 0.288 185 G C -1.473 173.200 174.900 -0.378 0.000 1.408 185 G CA -0.525 44.168 45.100 -0.678 0.000 0.852 185 G HN 0.545 nan 8.290 nan 0.000 0.487 186 Q N -0.188 119.493 119.800 -0.198 0.000 2.331 186 Q HA 0.542 4.881 4.340 -0.002 0.000 0.267 186 Q C -0.138 175.985 176.000 0.206 0.000 1.006 186 Q CA -0.497 55.342 55.803 0.061 0.000 0.818 186 Q CB 2.079 30.826 28.738 0.015 0.000 1.276 186 Q HN 0.422 nan 8.270 nan 0.000 0.450 187 S N 3.980 119.883 115.700 0.340 0.000 4.120 187 S HA 0.341 4.810 4.470 -0.002 0.000 0.215 187 S C -0.097 174.582 174.600 0.131 0.000 1.347 187 S CA -0.306 58.054 58.200 0.268 0.000 0.889 187 S CB -1.081 62.203 63.200 0.141 0.000 1.585 187 S HN 0.544 nan 8.310 nan 0.000 0.447 188 I N 0.000 120.633 120.570 0.105 0.000 2.984 188 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 188 I CA 0.000 61.334 61.300 0.057 0.000 1.566 188 I CB 0.000 38.017 38.000 0.028 0.000 1.214 188 I HN 0.000 nan 8.210 nan 0.000 0.494