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 3fm2_1_A DATA FIRST_RESID 2 DATA SEQUENCE SHSLKDFLEA CETLGTLRLI VTSSAAVLEA RGKIEKLFYA ELAKGKYANX DATA SEQUENCE HTEGFEFHLN XEKITQVKFE TGEAKRGNFT TYAIRFLDEK QESALSLFLQ DATA SEQUENCE WGKPGEYEPG QVEAWHTLKE KYGEVWEPLP VQL 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 0.000 174.359 174.600 -0.402 0.000 1.055 2 S CA 0.000 58.128 58.200 -0.120 0.000 1.107 2 S CB 0.000 63.181 63.200 -0.031 0.000 0.593 3 H N 0.157 119.361 119.070 0.223 0.000 2.977 3 H HA 0.506 5.064 4.556 0.004 0.000 0.350 3 H C -0.464 174.988 175.328 0.207 0.000 1.238 3 H CA -0.732 55.367 56.048 0.084 0.000 1.124 3 H CB 1.710 31.375 29.762 -0.162 0.000 1.866 3 H HN 0.584 nan 8.280 nan 0.000 0.550 4 S N 1.171 117.053 115.700 0.304 0.000 2.465 4 S HA 0.010 4.483 4.470 0.005 0.000 0.280 4 S C 1.227 176.040 174.600 0.355 0.000 1.232 4 S CA -0.597 57.763 58.200 0.265 0.000 1.066 4 S CB 0.018 63.323 63.200 0.175 0.000 0.929 4 S HN 0.453 nan 8.310 nan 0.000 0.494 5 L N 6.347 127.812 121.223 0.404 0.000 2.083 5 L HA 0.033 4.376 4.340 0.005 0.000 0.209 5 L C 2.299 179.405 176.870 0.393 0.000 1.083 5 L CA 1.931 57.073 54.840 0.502 0.000 0.752 5 L CB -0.803 41.488 42.059 0.387 0.000 0.899 5 L HN 0.846 nan 8.230 nan 0.000 0.433 6 K N -0.614 119.925 120.400 0.231 0.000 2.009 6 K HA -0.215 4.107 4.320 0.005 0.000 0.210 6 K C 1.734 178.440 176.600 0.177 0.000 1.049 6 K CA 1.963 58.327 56.287 0.130 0.000 0.929 6 K CB -0.213 32.216 32.500 -0.118 0.000 0.714 6 K HN 0.327 nan 8.250 nan 0.000 0.440 7 D N 0.093 120.595 120.400 0.170 0.000 2.149 7 D HA -0.181 4.462 4.640 0.005 0.000 0.198 7 D C 1.653 178.071 176.300 0.196 0.000 0.990 7 D CA 0.932 55.036 54.000 0.174 0.000 0.839 7 D CB -0.317 40.593 40.800 0.183 0.000 0.948 7 D HN 0.226 nan 8.370 nan 0.000 0.460 8 F N 1.173 121.151 119.950 0.046 0.000 2.102 8 F HA -0.110 4.420 4.527 0.004 0.000 0.298 8 F C 2.125 177.923 175.800 -0.003 0.000 1.105 8 F CA 1.090 58.965 58.000 -0.209 0.000 1.239 8 F CB -0.292 38.540 39.000 -0.280 0.000 0.991 8 F HN -0.116 nan 8.300 nan 0.000 0.474 9 L N -0.046 121.300 121.223 0.205 0.000 2.083 9 L HA -0.184 4.158 4.340 0.005 0.000 0.209 9 L C 2.486 179.383 176.870 0.046 0.000 1.083 9 L CA 1.170 56.093 54.840 0.138 0.000 0.752 9 L CB -0.752 41.481 42.059 0.291 0.000 0.899 9 L HN 0.103 nan 8.230 nan 0.000 0.433 10 E N 0.311 120.571 120.200 0.100 0.000 2.110 10 E HA -0.190 4.163 4.350 0.005 0.000 0.193 10 E C 2.297 178.894 176.600 -0.005 0.000 0.988 10 E CA 1.361 57.810 56.400 0.082 0.000 0.804 10 E CB -0.166 29.604 29.700 0.118 0.000 0.745 10 E HN 0.480 nan 8.360 nan 0.000 0.458 11 A N 0.688 123.462 122.820 -0.076 0.000 2.015 11 A HA -0.142 4.181 4.320 0.005 0.000 0.219 11 A C 2.463 179.928 177.584 -0.199 0.000 1.163 11 A CA 0.914 52.877 52.037 -0.124 0.000 0.646 11 A CB -0.728 18.193 19.000 -0.133 0.000 0.806 11 A HN 0.311 nan 8.150 nan 0.000 0.448 12 C N -0.467 118.659 119.300 -0.289 0.000 2.422 12 C HA -0.065 4.398 4.460 0.005 0.000 0.286 12 C C 2.411 177.352 174.990 -0.082 0.000 1.412 12 C CA 1.062 59.946 59.018 -0.224 0.000 1.786 12 C CB -1.406 26.208 27.740 -0.210 0.000 1.835 12 C HN 0.767 nan 8.230 nan 0.000 0.533 13 E N 1.101 121.271 120.200 -0.049 0.000 2.209 13 E HA -0.210 4.143 4.350 0.005 0.000 0.196 13 E C 2.007 178.605 176.600 -0.003 0.000 0.993 13 E CA 1.696 58.090 56.400 -0.010 0.000 0.819 13 E CB 0.015 29.720 29.700 0.007 0.000 0.745 13 E HN 0.804 nan 8.360 nan 0.000 0.477 14 T N -1.501 113.045 114.554 -0.013 0.000 3.072 14 T HA -0.033 4.320 4.350 0.005 0.000 0.266 14 T C 1.614 176.328 174.700 0.022 0.000 1.127 14 T CA 0.385 62.487 62.100 0.004 0.000 1.107 14 T CB -0.139 68.729 68.868 -0.000 0.000 0.910 14 T HN 0.157 nan 8.240 nan 0.000 0.513 15 L N 0.785 122.023 121.223 0.025 0.000 2.591 15 L HA 0.350 4.693 4.340 0.005 0.000 0.228 15 L C 1.854 178.763 176.870 0.066 0.000 1.133 15 L CA 0.080 54.959 54.840 0.065 0.000 0.880 15 L CB -1.333 40.782 42.059 0.094 0.000 1.033 15 L HN 0.627 nan 8.230 nan 0.000 0.450 16 G N 0.536 109.365 108.800 0.048 0.000 2.552 16 G HA2 -0.291 3.672 3.960 0.005 0.000 0.265 16 G HA3 -0.291 3.672 3.960 0.005 0.000 0.265 16 G C 0.029 174.959 174.900 0.049 0.000 1.234 16 G CA -0.136 44.993 45.100 0.049 0.000 0.944 16 G HN 0.159 nan 8.290 nan 0.000 0.568 17 T N 1.791 116.376 114.554 0.050 0.000 2.799 17 T HA 0.494 4.847 4.350 0.005 0.000 0.296 17 T C 0.730 175.457 174.700 0.045 0.000 0.947 17 T CA 0.395 62.516 62.100 0.035 0.000 1.141 17 T CB 0.251 69.126 68.868 0.012 0.000 0.891 17 T HN 0.572 nan 8.240 nan 0.000 0.533 18 L N 2.640 123.878 121.223 0.026 0.000 2.298 18 L HA 0.659 5.002 4.340 0.005 0.000 0.268 18 L C 0.504 177.355 176.870 -0.031 0.000 1.010 18 L CA -1.278 53.585 54.840 0.038 0.000 0.812 18 L CB 1.563 43.648 42.059 0.043 0.000 1.331 18 L HN 0.418 nan 8.230 nan 0.000 0.450 19 R N 1.149 121.651 120.500 0.003 0.000 2.337 19 R HA 0.493 4.836 4.340 0.005 0.000 0.319 19 R C -1.669 174.623 176.300 -0.014 0.000 0.954 19 R CA -0.758 55.296 56.100 -0.075 0.000 0.840 19 R CB 0.917 31.144 30.300 -0.122 0.000 1.164 19 R HN 0.363 nan 8.270 nan 0.000 0.472 20 L N 6.407 127.533 121.223 -0.163 0.000 2.278 20 L HA 0.402 4.745 4.340 0.005 0.000 0.287 20 L C -0.176 176.623 176.870 -0.118 0.000 1.072 20 L CA 0.161 54.887 54.840 -0.190 0.000 0.819 20 L CB 1.163 42.962 42.059 -0.433 0.000 1.176 20 L HN 0.505 nan 8.230 nan 0.000 0.435 21 I N 4.213 124.791 120.570 0.014 0.000 2.389 21 I HA 0.465 4.638 4.170 0.005 0.000 0.288 21 I C -0.735 175.423 176.117 0.069 0.000 0.999 21 I CA -0.724 60.604 61.300 0.047 0.000 1.129 21 I CB 1.811 39.889 38.000 0.131 0.000 1.288 21 I HN 0.160 nan 8.210 nan 0.000 0.444 22 V N 4.954 124.895 119.914 0.046 0.000 2.487 22 V HA 0.477 4.600 4.120 0.005 0.000 0.298 22 V C -0.083 176.042 176.094 0.053 0.000 1.028 22 V CA -0.325 62.016 62.300 0.069 0.000 0.860 22 V CB 2.188 34.062 31.823 0.086 0.000 0.991 22 V HN 0.736 nan 8.190 nan 0.000 0.427 23 T N 3.365 117.954 114.554 0.058 0.000 2.824 23 T HA 0.543 4.896 4.350 0.005 0.000 0.282 23 T C 0.198 174.923 174.700 0.041 0.000 0.993 23 T CA -0.423 61.704 62.100 0.045 0.000 0.967 23 T CB 1.735 70.633 68.868 0.049 0.000 0.960 23 T HN 0.875 nan 8.240 nan 0.000 0.441 24 S N 1.459 117.179 115.700 0.033 0.000 2.590 24 S HA 0.372 4.845 4.470 0.005 0.000 0.282 24 S C 1.951 176.565 174.600 0.024 0.000 1.136 24 S CA 0.061 58.279 58.200 0.029 0.000 1.030 24 S CB 0.299 63.515 63.200 0.027 0.000 1.195 24 S HN 0.678 nan 8.310 nan 0.000 0.506 25 S N -0.068 115.644 115.700 0.020 0.000 2.423 25 S HA 0.142 4.614 4.470 0.005 0.000 0.231 25 S C 1.305 175.914 174.600 0.015 0.000 1.014 25 S CA 0.622 58.832 58.200 0.017 0.000 0.965 25 S CB -0.685 62.523 63.200 0.014 0.000 0.785 25 S HN 1.292 nan 8.310 nan 0.000 0.495 26 A N -0.159 122.670 122.820 0.015 0.000 2.653 26 A HA 0.831 5.154 4.320 0.005 0.000 0.248 26 A C 0.494 178.086 177.584 0.012 0.000 1.211 26 A CA 0.210 52.255 52.037 0.012 0.000 0.991 26 A CB 0.403 19.409 19.000 0.010 0.000 1.252 26 A HN 0.845 nan 8.150 nan 0.000 0.593 27 A N -0.451 122.378 122.820 0.015 0.000 2.454 27 A HA 0.740 5.063 4.320 0.005 0.000 0.302 27 A C -1.204 176.389 177.584 0.016 0.000 1.079 27 A CA -0.478 51.567 52.037 0.014 0.000 0.731 27 A CB 1.613 20.621 19.000 0.014 0.000 1.299 27 A HN 0.562 nan 8.150 nan 0.000 0.413 28 V N 1.502 121.423 119.914 0.011 0.000 2.638 28 V HA 0.584 4.706 4.120 0.005 0.000 0.306 28 V C -1.195 174.898 176.094 -0.001 0.000 1.052 28 V CA -0.463 61.843 62.300 0.010 0.000 0.885 28 V CB 1.466 33.293 31.823 0.007 0.000 0.999 28 V HN 0.811 nan 8.190 nan 0.000 0.424 29 L N 4.285 125.504 121.223 -0.006 0.000 2.362 29 L HA 0.687 5.030 4.340 0.005 0.000 0.275 29 L C -0.453 176.383 176.870 -0.057 0.000 0.998 29 L CA -0.033 54.790 54.840 -0.028 0.000 0.820 29 L CB 1.950 43.998 42.059 -0.019 0.000 1.270 29 L HN 0.751 nan 8.230 nan 0.000 0.415 30 E N 3.991 124.138 120.200 -0.089 0.000 2.218 30 E HA 0.758 5.111 4.350 0.005 0.000 0.263 30 E C -1.235 175.242 176.600 -0.204 0.000 0.879 30 E CA -0.792 55.531 56.400 -0.129 0.000 0.762 30 E CB 1.935 31.574 29.700 -0.100 0.000 1.166 30 E HN 0.684 nan 8.360 nan 0.000 0.415 31 A N 3.315 125.936 122.820 -0.332 0.000 2.365 31 A HA 0.589 4.912 4.320 0.005 0.000 0.318 31 A C -0.629 176.687 177.584 -0.446 0.000 1.091 31 A CA -0.740 51.004 52.037 -0.489 0.000 0.763 31 A CB 1.264 19.672 19.000 -0.987 0.000 1.248 31 A HN 0.598 nan 8.150 nan 0.000 0.442 32 R N 1.266 121.597 120.500 -0.281 0.000 2.297 32 R HA 0.588 4.931 4.340 0.005 0.000 0.308 32 R C -0.002 176.296 176.300 -0.004 0.000 1.029 32 R CA 0.608 56.612 56.100 -0.161 0.000 0.929 32 R CB 1.087 31.311 30.300 -0.128 0.000 1.046 32 R HN 1.293 nan 8.270 nan 0.000 0.461 33 G N 2.719 111.534 108.800 0.026 0.000 2.377 33 G HA2 0.085 4.048 3.960 0.005 0.000 0.297 33 G HA3 0.085 4.048 3.960 0.005 0.000 0.297 33 G C -1.631 173.317 174.900 0.082 0.000 1.547 33 G CA -0.925 44.265 45.100 0.150 0.000 0.833 33 G HN 0.464 nan 8.290 nan 0.000 0.583 34 K N 0.084 120.523 120.400 0.066 0.000 2.202 34 K HA 0.386 4.708 4.320 0.005 0.000 0.264 34 K C 0.119 176.737 176.600 0.029 0.000 1.010 34 K CA -0.607 55.701 56.287 0.036 0.000 0.940 34 K CB 1.219 33.735 32.500 0.026 0.000 0.983 34 K HN 0.209 nan 8.250 nan 0.000 0.475 35 I N 4.248 124.820 120.570 0.003 0.000 2.256 35 I HA 0.058 4.231 4.170 0.005 0.000 0.294 35 I C 0.289 176.409 176.117 0.006 0.000 1.127 35 I CA 0.341 61.633 61.300 -0.015 0.000 1.247 35 I CB -0.760 37.217 38.000 -0.038 0.000 1.460 35 I HN 0.732 nan 8.210 nan 0.000 0.511 36 E N 5.187 125.396 120.200 0.015 0.000 2.449 36 E HA 0.487 4.840 4.350 0.005 0.000 0.278 36 E C -0.678 175.943 176.600 0.035 0.000 0.992 36 E CA -1.057 55.358 56.400 0.026 0.000 0.807 36 E CB 1.398 31.111 29.700 0.022 0.000 1.350 36 E HN 0.208 nan 8.360 nan 0.000 0.462 37 K N 0.835 121.266 120.400 0.051 0.000 3.077 37 K HA -0.188 4.135 4.320 0.005 0.000 0.264 37 K C -0.367 176.297 176.600 0.107 0.000 1.008 37 K CA 0.403 56.737 56.287 0.079 0.000 0.740 37 K CB -1.678 30.864 32.500 0.071 0.000 1.273 37 K HN 0.458 nan 8.250 nan 0.000 0.477 38 L N 1.362 122.610 121.223 0.041 0.000 2.456 38 L HA 0.296 4.638 4.340 0.005 0.000 0.272 38 L C 0.560 177.357 176.870 -0.122 0.000 1.189 38 L CA -0.184 54.584 54.840 -0.120 0.000 0.846 38 L CB 0.082 42.026 42.059 -0.192 0.000 1.111 38 L HN 0.136 nan 8.230 nan 0.000 0.475 39 F N 0.813 120.539 119.950 -0.373 0.000 2.588 39 F HA 0.674 5.204 4.527 0.004 0.000 0.314 39 F C -1.250 174.264 175.800 -0.477 0.000 1.069 39 F CA -1.249 56.575 58.000 -0.294 0.000 0.931 39 F CB 0.972 39.924 39.000 -0.080 0.000 1.260 39 F HN 0.115 nan 8.300 nan 0.000 0.465 40 Y N 1.249 121.675 120.300 0.210 0.000 2.468 40 Y HA 0.847 5.400 4.550 0.005 0.000 0.342 40 Y C -0.095 175.919 175.900 0.190 0.000 1.021 40 Y CA -1.159 57.016 58.100 0.125 0.000 1.079 40 Y CB 2.249 40.772 38.460 0.104 0.000 1.226 40 Y HN 1.044 nan 8.280 nan 0.000 0.460 41 A N 1.515 124.515 122.820 0.301 0.000 2.547 41 A HA 0.556 4.879 4.320 0.005 0.000 0.297 41 A C -1.552 176.161 177.584 0.216 0.000 1.056 41 A CA -0.857 51.320 52.037 0.234 0.000 0.688 41 A CB 1.528 20.650 19.000 0.204 0.000 1.282 41 A HN 0.752 nan 8.150 nan 0.000 0.400 42 E N 2.173 122.471 120.200 0.162 0.000 2.081 42 E HA 0.572 4.925 4.350 0.005 0.000 0.281 42 E C -0.810 175.860 176.600 0.117 0.000 0.986 42 E CA -0.288 56.201 56.400 0.150 0.000 0.796 42 E CB 0.444 30.209 29.700 0.107 0.000 1.085 42 E HN 0.584 nan 8.360 nan 0.000 0.398 43 L N 2.954 124.266 121.223 0.149 0.000 2.376 43 L HA 0.487 4.829 4.340 0.005 0.000 0.267 43 L C 1.521 178.443 176.870 0.087 0.000 1.035 43 L CA -0.631 54.249 54.840 0.065 0.000 0.800 43 L CB 0.888 42.915 42.059 -0.053 0.000 1.290 43 L HN 0.672 nan 8.230 nan 0.000 0.462 44 A N 0.128 122.975 122.820 0.045 0.000 1.940 44 A HA -0.135 4.188 4.320 0.005 0.000 0.219 44 A C 1.854 179.480 177.584 0.070 0.000 1.176 44 A CA 1.499 53.563 52.037 0.045 0.000 0.631 44 A CB -0.338 18.675 19.000 0.021 0.000 0.814 44 A HN 0.677 nan 8.150 nan 0.000 0.446 45 K N -0.809 119.657 120.400 0.111 0.000 2.459 45 K HA 0.260 4.583 4.320 0.005 0.000 0.193 45 K C 0.848 177.529 176.600 0.135 0.000 1.030 45 K CA 0.853 57.217 56.287 0.129 0.000 1.026 45 K CB -0.084 32.515 32.500 0.165 0.000 0.809 45 K HN 0.668 nan 8.250 nan 0.000 0.504 46 G N 0.710 109.616 108.800 0.178 0.000 2.369 46 G HA2 -0.036 3.927 3.960 0.005 0.000 0.295 46 G HA3 -0.036 3.927 3.960 0.005 0.000 0.295 46 G C -1.746 173.245 174.900 0.153 0.000 1.298 46 G CA -1.094 44.058 45.100 0.087 0.000 0.940 46 G HN -0.015 nan 8.290 nan 0.000 0.536 47 K N 0.203 120.628 120.400 0.041 0.000 2.312 47 K HA 0.500 4.823 4.320 0.005 0.000 0.287 47 K C -1.238 175.365 176.600 0.005 0.000 1.062 47 K CA -0.068 56.277 56.287 0.097 0.000 0.934 47 K CB 0.959 33.498 32.500 0.065 0.000 1.027 47 K HN 0.390 nan 8.250 nan 0.000 0.478 48 Y N 0.637 120.972 120.300 0.059 0.000 2.409 48 Y HA 0.425 4.977 4.550 0.004 0.000 0.339 48 Y C 0.198 176.115 175.900 0.030 0.000 1.033 48 Y CA -0.846 57.259 58.100 0.009 0.000 1.094 48 Y CB 1.919 40.350 38.460 -0.048 0.000 1.210 48 Y HN 0.597 nan 8.280 nan 0.000 0.456 49 A N 3.895 126.754 122.820 0.065 0.000 2.306 49 A HA 0.711 5.034 4.320 0.005 0.000 0.314 49 A C -0.536 176.825 177.584 -0.370 0.000 1.164 49 A CA -0.503 51.449 52.037 -0.142 0.000 0.822 49 A CB 0.482 19.493 19.000 0.018 0.000 1.130 49 A HN 0.885 nan 8.150 nan 0.000 0.496 53 T N 0.727 114.936 114.554 -0.575 0.000 2.888 53 T HA 0.278 4.631 4.350 0.005 0.000 0.288 53 T C 0.684 175.116 174.700 -0.447 0.000 1.063 53 T CA -0.245 61.587 62.100 -0.447 0.000 1.010 53 T CB 1.866 70.342 68.868 -0.653 0.000 1.214 53 T HN 0.380 nan 8.240 nan 0.000 0.533 54 E N 0.302 120.369 120.200 -0.220 0.000 2.106 54 E HA 0.047 4.399 4.350 0.005 0.000 0.192 54 E C 2.298 178.820 176.600 -0.130 0.000 0.984 54 E CA 1.460 57.781 56.400 -0.132 0.000 0.806 54 E CB -1.098 28.572 29.700 -0.049 0.000 0.750 54 E HN 0.874 nan 8.360 nan 0.000 0.458 55 G N -0.385 108.350 108.800 -0.109 0.000 2.494 55 G HA2 0.206 4.168 3.960 0.005 0.000 0.216 55 G HA3 0.206 4.168 3.960 0.005 0.000 0.216 55 G C 0.426 175.402 174.900 0.126 0.000 1.140 55 G CA 0.863 45.980 45.100 0.028 0.000 0.801 55 G HN 0.465 nan 8.290 nan 0.000 0.536 56 F N -2.335 117.543 119.950 -0.119 0.000 2.741 56 F HA 0.760 5.290 4.527 0.004 0.000 0.311 56 F C -1.305 174.405 175.800 -0.150 0.000 1.149 56 F CA -1.782 56.154 58.000 -0.107 0.000 0.930 56 F CB 1.347 40.310 39.000 -0.063 0.000 1.312 56 F HN -0.077 nan 8.300 nan 0.000 0.450 57 E N 1.376 121.629 120.200 0.088 0.000 2.256 57 E HA 0.616 4.969 4.350 0.005 0.000 0.267 57 E C -2.192 174.485 176.600 0.129 0.000 0.892 57 E CA -0.966 55.418 56.400 -0.027 0.000 0.775 57 E CB 2.521 32.213 29.700 -0.013 0.000 1.207 57 E HN 0.620 nan 8.360 nan 0.000 0.420 58 F N 3.847 123.633 119.950 -0.273 0.000 2.569 58 F HA 0.462 4.991 4.527 0.002 0.000 0.312 58 F C -1.563 173.888 175.800 -0.581 0.000 1.109 58 F CA -0.478 57.379 58.000 -0.238 0.000 0.919 58 F CB 1.394 40.413 39.000 0.032 0.000 1.211 58 F HN 0.458 nan 8.300 nan 0.000 0.446 59 H N 6.463 125.070 119.070 -0.772 0.000 2.759 59 H HA 0.570 5.128 4.556 0.003 0.000 0.354 59 H C -1.764 173.132 175.328 -0.720 0.000 1.074 59 H CA -0.822 54.839 56.048 -0.645 0.000 1.226 59 H CB 2.384 32.013 29.762 -0.223 0.000 1.648 59 H HN 0.724 nan 8.280 nan 0.000 0.529 60 L N 3.195 124.139 121.223 -0.465 0.000 2.376 60 L HA 0.351 4.694 4.340 0.005 0.000 0.275 60 L C -0.228 176.424 176.870 -0.364 0.000 0.987 60 L CA -0.458 54.175 54.840 -0.345 0.000 0.828 60 L CB 1.369 43.229 42.059 -0.333 0.000 1.249 60 L HN 0.551 nan 8.230 nan 0.000 0.409 64 K N 0.710 121.061 120.400 -0.082 0.000 2.374 64 K HA 0.214 4.537 4.320 0.005 0.000 0.196 64 K C 0.269 176.845 176.600 -0.040 0.000 1.023 64 K CA 0.099 56.351 56.287 -0.058 0.000 1.103 64 K CB 0.901 33.360 32.500 -0.068 0.000 0.848 64 K HN -0.051 nan 8.250 nan 0.000 0.528 65 I N 2.315 122.865 120.570 -0.033 0.000 2.312 65 I HA -0.002 4.170 4.170 0.005 0.000 0.291 65 I C 1.471 177.550 176.117 -0.064 0.000 1.031 65 I CA 0.357 61.642 61.300 -0.025 0.000 1.293 65 I CB 0.850 38.870 38.000 0.033 0.000 1.403 65 I HN 0.109 nan 8.210 nan 0.000 0.484 66 T N 2.196 116.698 114.554 -0.087 0.000 3.037 66 T HA 0.142 4.495 4.350 0.005 0.000 0.252 66 T C 0.595 175.194 174.700 -0.170 0.000 1.073 66 T CA 0.123 62.164 62.100 -0.099 0.000 1.091 66 T CB 0.700 69.525 68.868 -0.072 0.000 0.935 66 T HN 0.590 nan 8.240 nan 0.000 0.488 67 Q N -0.038 119.613 119.800 -0.247 0.000 2.426 67 Q HA 0.591 4.933 4.340 0.005 0.000 0.278 67 Q C -2.436 173.217 176.000 -0.577 0.000 1.007 67 Q CA -0.791 54.782 55.803 -0.383 0.000 0.850 67 Q CB 2.755 31.343 28.738 -0.250 0.000 1.427 67 Q HN 0.160 nan 8.270 nan 0.000 0.391 68 V N 2.726 122.074 119.914 -0.942 0.000 2.588 68 V HA 0.571 4.694 4.120 0.005 0.000 0.304 68 V C -0.990 174.605 176.094 -0.831 0.000 1.042 68 V CA -0.714 60.885 62.300 -1.169 0.000 0.877 68 V CB 1.967 32.603 31.823 -1.979 0.000 0.996 68 V HN 0.650 nan 8.190 nan 0.000 0.425 69 K N 3.873 123.927 120.400 -0.577 0.000 2.397 69 K HA 0.624 4.946 4.320 0.005 0.000 0.253 69 K C -1.518 174.938 176.600 -0.240 0.000 0.932 69 K CA -0.536 55.590 56.287 -0.268 0.000 0.795 69 K CB 2.451 34.856 32.500 -0.158 0.000 1.159 69 K HN 0.422 nan 8.250 nan 0.000 0.424 70 F N 1.942 121.840 119.950 -0.088 0.000 2.404 70 F HA 0.241 4.771 4.527 0.006 0.000 0.345 70 F C 0.422 176.313 175.800 0.151 0.000 1.110 70 F CA -0.059 57.937 58.000 -0.007 0.000 1.130 70 F CB 1.114 39.953 39.000 -0.268 0.000 1.129 70 F HN 0.329 nan 8.300 nan 0.000 0.500 71 E N 0.962 121.437 120.200 0.458 0.000 2.290 71 E HA 0.278 4.631 4.350 0.005 0.000 0.274 71 E C -1.043 175.674 176.600 0.196 0.000 0.889 71 E CA -0.918 55.650 56.400 0.281 0.000 0.760 71 E CB 2.109 31.858 29.700 0.080 0.000 1.206 71 E HN 0.559 nan 8.360 nan 0.000 0.419 72 T N -0.172 114.443 114.554 0.101 0.000 2.806 72 T HA 0.703 5.056 4.350 0.005 0.000 0.290 72 T C 0.378 174.977 174.700 -0.169 0.000 0.966 72 T CA -0.565 61.402 62.100 -0.222 0.000 1.060 72 T CB 1.565 70.316 68.868 -0.195 0.000 0.927 72 T HN 0.496 nan 8.240 nan 0.000 0.485 73 G N 1.124 109.780 108.800 -0.239 0.000 3.105 73 G HA2 0.636 4.598 3.960 0.005 0.000 0.277 73 G HA3 0.636 4.598 3.960 0.005 0.000 0.277 73 G C -1.582 173.185 174.900 -0.221 0.000 1.375 73 G CA -0.930 44.081 45.100 -0.149 0.000 0.962 73 G HN 0.894 nan 8.290 nan 0.000 0.541 74 E N -0.644 119.430 120.200 -0.210 0.000 2.256 74 E HA 0.574 4.927 4.350 0.005 0.000 0.268 74 E C -0.167 176.199 176.600 -0.391 0.000 0.877 74 E CA -0.891 55.333 56.400 -0.293 0.000 0.757 74 E CB 1.872 31.454 29.700 -0.196 0.000 1.183 74 E HN 0.692 nan 8.360 nan 0.000 0.418 75 A N 2.855 125.252 122.820 -0.705 0.000 2.425 75 A HA 0.157 4.480 4.320 0.005 0.000 0.249 75 A C 1.234 178.545 177.584 -0.455 0.000 1.084 75 A CA 0.088 51.646 52.037 -0.799 0.000 0.781 75 A CB 0.681 18.684 19.000 -1.662 0.000 1.019 75 A HN 0.748 nan 8.150 nan 0.000 0.490 76 K N 1.247 121.461 120.400 -0.311 0.000 1.985 76 K HA -0.036 4.286 4.320 0.005 0.000 0.210 76 K C 1.148 177.661 176.600 -0.145 0.000 1.047 76 K CA 1.495 57.673 56.287 -0.181 0.000 0.932 76 K CB -1.435 30.989 32.500 -0.128 0.000 0.716 76 K HN 1.404 nan 8.250 nan 0.000 0.439 77 R N 1.059 121.480 120.500 -0.132 0.000 2.204 77 R HA 0.602 4.945 4.340 0.005 0.000 0.341 77 R C 1.301 177.599 176.300 -0.004 0.000 1.035 77 R CA 0.202 56.270 56.100 -0.053 0.000 0.887 77 R CB -0.561 29.730 30.300 -0.015 0.000 1.114 77 R HN 1.229 nan 8.270 nan 0.000 0.473 78 G N -0.454 108.360 108.800 0.024 0.000 2.617 78 G HA2 0.132 4.095 3.960 0.005 0.000 0.197 78 G HA3 0.132 4.095 3.960 0.005 0.000 0.197 78 G C 1.021 175.988 174.900 0.112 0.000 1.017 78 G CA 0.836 46.032 45.100 0.161 0.000 0.713 78 G HN 2.240 nan 8.290 nan 0.000 0.481 79 N N -1.116 117.550 118.700 -0.057 0.000 2.747 79 N HA 0.137 4.880 4.740 0.005 0.000 0.249 79 N C 0.659 176.143 175.510 -0.044 0.000 1.107 79 N CA 2.016 55.012 53.050 -0.090 0.000 0.707 79 N CB -2.345 nan 38.487 nan 0.000 1.054 79 N HN 2.227 nan 8.380 nan 0.000 0.555 80 F N -1.811 118.049 119.950 -0.149 0.000 2.483 80 F HA 0.839 5.368 4.527 0.004 0.000 0.329 80 F C 0.614 176.331 175.800 -0.137 0.000 1.064 80 F CA -1.020 56.903 58.000 -0.129 0.000 0.986 80 F CB 1.000 39.906 39.000 -0.157 0.000 1.218 80 F HN 0.043 nan 8.300 nan 0.000 0.484 81 T N 1.560 116.152 114.554 0.063 0.000 2.851 81 T HA 0.407 4.759 4.350 0.005 0.000 0.298 81 T C 0.163 174.780 174.700 -0.139 0.000 0.977 81 T CA -0.134 61.883 62.100 -0.137 0.000 1.126 81 T CB 0.428 69.215 68.868 -0.135 0.000 0.916 81 T HN 0.872 nan 8.240 nan 0.000 0.529 82 T N 0.550 114.879 114.554 -0.375 0.000 2.940 82 T HA 0.669 5.022 4.350 0.005 0.000 0.288 82 T C -1.268 173.052 174.700 -0.633 0.000 1.033 82 T CA -0.856 61.139 62.100 -0.176 0.000 1.033 82 T CB 0.937 69.838 68.868 0.054 0.000 1.079 82 T HN 0.464 nan 8.240 nan 0.000 0.496 83 Y N 0.070 120.242 120.300 -0.213 0.000 2.329 83 Y HA 0.662 5.215 4.550 0.004 0.000 0.328 83 Y C 0.140 175.761 175.900 -0.465 0.000 0.992 83 Y CA -0.931 56.712 58.100 -0.761 0.000 1.151 83 Y CB 1.764 39.322 38.460 -1.504 0.000 1.150 83 Y HN 1.150 nan 8.280 nan 0.000 0.450 84 A N 3.818 126.503 122.820 -0.224 0.000 2.413 84 A HA 0.921 5.244 4.320 0.005 0.000 0.307 84 A C -1.238 176.350 177.584 0.006 0.000 1.087 84 A CA -0.788 50.984 52.037 -0.442 0.000 0.750 84 A CB 1.153 19.471 19.000 -1.137 0.000 1.296 84 A HN 0.716 nan 8.150 nan 0.000 0.423 85 I N 1.447 121.940 120.570 -0.128 0.000 2.410 85 I HA 0.389 4.562 4.170 0.005 0.000 0.286 85 I C -0.183 175.784 176.117 -0.250 0.000 1.009 85 I CA -0.300 60.821 61.300 -0.299 0.000 1.111 85 I CB 1.858 39.681 38.000 -0.295 0.000 1.262 85 I HN 0.655 nan 8.210 nan 0.000 0.443 86 R N 5.525 125.817 120.500 -0.347 0.000 2.393 86 R HA 0.556 4.898 4.340 0.005 0.000 0.310 86 R C -1.446 174.636 176.300 -0.363 0.000 0.968 86 R CA -0.605 55.387 56.100 -0.181 0.000 0.867 86 R CB 1.599 31.826 30.300 -0.121 0.000 1.124 86 R HN 0.325 nan 8.270 nan 0.000 0.450 87 F N 3.865 123.739 119.950 -0.127 0.000 2.332 87 F HA 0.334 4.864 4.527 0.005 0.000 0.368 87 F C 0.156 175.883 175.800 -0.122 0.000 1.110 87 F CA -0.628 57.278 58.000 -0.156 0.000 1.087 87 F CB 0.671 39.623 39.000 -0.079 0.000 1.235 87 F HN 0.143 nan 8.300 nan 0.000 0.470 88 L N 3.461 124.648 121.223 -0.060 0.000 2.357 88 L HA 0.392 4.734 4.340 0.005 0.000 0.273 88 L C 0.058 176.906 176.870 -0.037 0.000 1.080 88 L CA -0.900 53.911 54.840 -0.048 0.000 0.803 88 L CB 0.990 42.993 42.059 -0.095 0.000 1.174 88 L HN 0.513 nan 8.230 nan 0.000 0.443 89 D N -0.183 120.206 120.400 -0.019 0.000 2.539 89 D HA 0.040 4.683 4.640 0.005 0.000 0.280 89 D C 0.705 176.987 176.300 -0.030 0.000 1.208 89 D CA -0.584 53.404 54.000 -0.021 0.000 1.088 89 D CB 0.329 41.125 40.800 -0.007 0.000 1.149 89 D HN 0.657 nan 8.370 nan 0.000 0.596 90 E N -0.698 119.487 120.200 -0.024 0.000 2.409 90 E HA -0.147 4.206 4.350 0.005 0.000 0.198 90 E C 0.948 177.536 176.600 -0.019 0.000 1.024 90 E CA 0.700 57.086 56.400 -0.024 0.000 0.861 90 E CB -0.282 29.406 29.700 -0.019 0.000 0.788 90 E HN 0.335 nan 8.360 nan 0.000 0.521 91 K N 0.264 120.655 120.400 -0.015 0.000 2.417 91 K HA 0.054 4.376 4.320 0.005 0.000 0.196 91 K C -0.034 176.558 176.600 -0.014 0.000 1.023 91 K CA -0.022 56.258 56.287 -0.011 0.000 1.122 91 K CB 0.445 32.942 32.500 -0.005 0.000 0.850 91 K HN -0.003 nan 8.250 nan 0.000 0.521 92 Q N 0.355 120.141 119.800 -0.022 0.000 2.494 92 Q HA -0.192 4.151 4.340 0.005 0.000 0.272 92 Q C -1.076 174.913 176.000 -0.019 0.000 1.145 92 Q CA 1.206 56.992 55.803 -0.028 0.000 0.943 92 Q CB -1.917 26.804 28.738 -0.028 0.000 1.338 92 Q HN 0.545 nan 8.270 nan 0.000 0.492 93 E N -0.049 120.146 120.200 -0.009 0.000 2.202 93 E HA 0.446 4.799 4.350 0.005 0.000 0.272 93 E C -0.378 176.229 176.600 0.013 0.000 0.951 93 E CA -0.435 55.968 56.400 0.004 0.000 0.813 93 E CB 1.460 31.166 29.700 0.010 0.000 1.151 93 E HN 0.063 nan 8.360 nan 0.000 0.398 94 S N 1.174 116.891 115.700 0.028 0.000 2.481 94 S HA 0.221 4.694 4.470 0.005 0.000 0.276 94 S C 0.570 175.212 174.600 0.070 0.000 1.247 94 S CA -0.155 58.077 58.200 0.053 0.000 1.053 94 S CB 0.507 63.748 63.200 0.068 0.000 0.925 94 S HN 0.618 nan 8.310 nan 0.000 0.491 95 A N 4.526 127.396 122.820 0.083 0.000 2.195 95 A HA 0.472 4.795 4.320 0.005 0.000 0.210 95 A C 0.210 177.853 177.584 0.098 0.000 1.165 95 A CA 0.103 52.185 52.037 0.075 0.000 0.806 95 A CB -0.040 18.992 19.000 0.053 0.000 0.847 95 A HN 0.824 nan 8.150 nan 0.000 0.482 96 L N -1.411 119.900 121.223 0.146 0.000 2.643 96 L HA 0.551 4.894 4.340 0.005 0.000 0.257 96 L C -1.541 175.487 176.870 0.265 0.000 0.922 96 L CA 0.065 54.997 54.840 0.154 0.000 0.909 96 L CB 1.906 43.983 42.059 0.029 0.000 1.424 96 L HN -0.102 nan 8.230 nan 0.000 0.422 97 S N 4.787 120.624 115.700 0.227 0.000 2.521 97 S HA 0.795 5.268 4.470 0.005 0.000 0.295 97 S C -1.047 173.703 174.600 0.249 0.000 1.098 97 S CA -0.529 57.821 58.200 0.250 0.000 0.999 97 S CB 1.585 64.956 63.200 0.286 0.000 1.034 97 S HN 0.571 nan 8.310 nan 0.000 0.483 98 L N 3.472 124.824 121.223 0.214 0.000 2.319 98 L HA 0.570 4.913 4.340 0.005 0.000 0.281 98 L C -1.325 175.634 176.870 0.150 0.000 1.005 98 L CA -0.410 54.546 54.840 0.194 0.000 0.828 98 L CB 0.682 42.869 42.059 0.213 0.000 1.227 98 L HN 0.524 nan 8.230 nan 0.000 0.415 99 F N 2.712 122.749 119.950 0.145 0.000 2.458 99 F HA 0.450 4.980 4.527 0.006 0.000 0.330 99 F C 0.403 176.315 175.800 0.187 0.000 1.082 99 F CA -0.624 57.497 58.000 0.202 0.000 0.995 99 F CB 1.511 40.678 39.000 0.279 0.000 1.170 99 F HN 0.192 nan 8.300 nan 0.000 0.478 100 L N 2.560 124.005 121.223 0.370 0.000 2.499 100 L HA 0.064 4.406 4.340 0.005 0.000 0.273 100 L C 0.047 177.214 176.870 0.494 0.000 1.195 100 L CA -0.223 54.799 54.840 0.303 0.000 0.882 100 L CB 0.330 42.410 42.059 0.035 0.000 1.133 100 L HN 0.553 nan 8.230 nan 0.000 0.483 101 Q N 3.994 123.953 119.800 0.265 0.000 2.295 101 Q HA 0.158 4.501 4.340 0.005 0.000 0.259 101 Q C -1.010 175.051 176.000 0.102 0.000 0.976 101 Q CA -0.322 55.469 55.803 -0.020 0.000 0.923 101 Q CB 0.647 29.274 28.738 -0.184 0.000 1.185 101 Q HN 0.348 nan 8.270 nan 0.000 0.410 102 W N 3.625 124.978 121.300 0.089 0.000 2.237 102 W HA 0.703 5.364 4.660 0.002 0.000 0.335 102 W C 0.472 176.854 176.519 -0.228 0.000 1.230 102 W CA -0.326 56.821 57.345 -0.331 0.000 1.253 102 W CB 0.478 29.644 29.460 -0.489 0.000 1.129 102 W HN 0.597 nan 8.180 nan 0.000 0.590 103 G N 1.219 109.948 108.800 -0.118 0.000 2.593 103 G HA2 0.124 4.087 3.960 0.005 0.000 0.212 103 G HA3 0.124 4.087 3.960 0.005 0.000 0.212 103 G C -0.024 174.854 174.900 -0.036 0.000 1.934 103 G CA -0.515 44.527 45.100 -0.097 0.000 0.861 103 G HN 0.385 nan 8.290 nan 0.000 0.629 104 K N 0.988 121.332 120.400 -0.093 0.000 2.149 104 K HA 0.372 4.694 4.320 0.005 0.000 0.245 104 K C -2.430 173.995 176.600 -0.292 0.000 1.024 104 K CA -1.168 55.045 56.287 -0.124 0.000 0.899 104 K CB 0.810 33.240 32.500 -0.118 0.000 1.038 104 K HN 0.204 nan 8.250 nan 0.000 0.496 105 P HA 0.062 nan 4.420 nan 0.000 0.260 105 P C 0.727 177.478 177.300 -0.915 0.000 1.185 105 P CA 1.295 63.766 63.100 -1.048 0.000 0.763 105 P CB 0.068 31.407 31.700 -0.602 0.000 0.776 106 G N 1.994 110.021 108.800 -1.288 0.000 2.184 106 G HA2 -0.288 3.675 3.960 0.005 0.000 0.264 106 G HA3 -0.288 3.675 3.960 0.005 0.000 0.264 106 G C 0.145 174.837 174.900 -0.347 0.000 0.975 106 G CA -0.062 44.802 45.100 -0.393 0.000 0.642 106 G HN 0.626 nan 8.290 nan 0.000 0.536 107 E N 0.168 120.067 120.200 -0.501 0.000 2.200 107 E HA 0.602 4.955 4.350 0.005 0.000 0.283 107 E C -0.481 175.820 176.600 -0.498 0.000 1.015 107 E CA -0.728 55.480 56.400 -0.319 0.000 0.819 107 E CB 0.468 30.053 29.700 -0.190 0.000 1.081 107 E HN 0.324 nan 8.360 nan 0.000 0.397 108 Y N 1.474 121.822 120.300 0.079 0.000 2.659 108 Y HA 0.262 4.814 4.550 0.004 0.000 0.333 108 Y C 0.283 176.209 175.900 0.043 0.000 1.064 108 Y CA -1.014 57.134 58.100 0.079 0.000 1.141 108 Y CB 1.056 39.565 38.460 0.083 0.000 1.316 108 Y HN 0.461 nan 8.280 nan 0.000 0.509 109 E N 2.039 122.368 120.200 0.215 0.000 2.373 109 E HA 0.213 4.566 4.350 0.005 0.000 0.263 109 E C -2.509 174.152 176.600 0.103 0.000 1.073 109 E CA -1.890 54.579 56.400 0.116 0.000 0.894 109 E CB 0.087 29.843 29.700 0.093 0.000 1.008 109 E HN 0.196 nan 8.360 nan 0.000 0.420 110 P HA -0.033 nan 4.420 nan 0.000 0.261 110 P C 0.550 177.883 177.300 0.054 0.000 1.183 110 P CA 0.922 64.057 63.100 0.058 0.000 0.761 110 P CB 0.395 32.120 31.700 0.042 0.000 0.785 111 G N 2.552 111.383 108.800 0.051 0.000 2.212 111 G HA2 -0.375 3.588 3.960 0.005 0.000 0.266 111 G HA3 -0.375 3.588 3.960 0.005 0.000 0.266 111 G C 1.136 176.062 174.900 0.044 0.000 0.978 111 G CA 0.583 45.710 45.100 0.044 0.000 0.632 111 G HN 0.567 nan 8.290 nan 0.000 0.537 112 Q N -0.058 119.770 119.800 0.046 0.000 2.046 112 Q HA 0.020 4.363 4.340 0.005 0.000 0.200 112 Q C 2.716 178.694 176.000 -0.037 0.000 0.975 112 Q CA 2.223 58.044 55.803 0.030 0.000 0.836 112 Q CB -0.160 28.617 28.738 0.064 0.000 0.896 112 Q HN 0.556 nan 8.270 nan 0.000 0.428 113 V N 0.967 120.805 119.914 -0.127 0.000 2.427 113 V HA -0.218 3.905 4.120 0.005 0.000 0.248 113 V C 1.835 177.946 176.094 0.029 0.000 1.051 113 V CA 2.017 64.133 62.300 -0.307 0.000 1.048 113 V CB -0.465 31.085 31.823 -0.454 0.000 0.666 113 V HN 0.352 nan 8.190 nan 0.000 0.456 114 E N 0.754 121.007 120.200 0.088 0.000 2.110 114 E HA -0.142 4.210 4.350 0.005 0.000 0.193 114 E C 2.254 178.938 176.600 0.141 0.000 0.988 114 E CA 1.419 57.907 56.400 0.146 0.000 0.804 114 E CB -0.561 29.184 29.700 0.075 0.000 0.745 114 E HN 0.584 nan 8.360 nan 0.000 0.458 115 A N -0.014 122.866 122.820 0.099 0.000 1.933 115 A HA -0.176 4.147 4.320 0.005 0.000 0.218 115 A C 2.004 179.657 177.584 0.115 0.000 1.175 115 A CA 1.294 53.382 52.037 0.085 0.000 0.628 115 A CB -1.004 18.036 19.000 0.067 0.000 0.814 115 A HN 0.516 nan 8.150 nan 0.000 0.444 116 W N 0.233 121.486 121.300 -0.078 0.000 2.355 116 W HA -0.210 4.452 4.660 0.004 0.000 0.309 116 W C 2.154 178.593 176.519 -0.133 0.000 1.206 116 W CA 2.218 59.511 57.345 -0.085 0.000 1.284 116 W CB -0.392 28.924 29.460 -0.240 0.000 1.145 116 W HN 0.570 nan 8.180 nan 0.000 0.502 117 H N -1.365 117.828 119.070 0.206 0.000 2.387 117 H HA -0.137 4.422 4.556 0.005 0.000 0.299 117 H C 2.255 177.496 175.328 -0.146 0.000 1.090 117 H CA 2.405 58.460 56.048 0.012 0.000 1.332 117 H CB -0.550 29.279 29.762 0.111 0.000 1.386 117 H HN 0.011 nan 8.280 nan 0.000 0.516 118 T N 0.620 115.194 114.554 0.033 0.000 2.746 118 T HA -0.136 4.216 4.350 0.005 0.000 0.267 118 T C 1.981 176.626 174.700 -0.092 0.000 1.039 118 T CA 1.088 63.173 62.100 -0.024 0.000 1.142 118 T CB -0.323 68.550 68.868 0.007 0.000 0.866 118 T HN 0.095 nan 8.240 nan 0.000 0.444 119 L N 1.336 122.496 121.223 -0.105 0.000 2.083 119 L HA 0.042 4.384 4.340 0.005 0.000 0.209 119 L C 2.362 179.075 176.870 -0.261 0.000 1.083 119 L CA 1.777 56.590 54.840 -0.045 0.000 0.752 119 L CB -0.483 41.595 42.059 0.032 0.000 0.899 119 L HN 0.101 nan 8.230 nan 0.000 0.433 120 K N -0.536 119.349 120.400 -0.859 0.000 2.057 120 K HA -0.206 4.117 4.320 0.005 0.000 0.207 120 K C 1.899 178.137 176.600 -0.602 0.000 1.049 120 K CA 1.778 57.179 56.287 -1.477 0.000 0.931 120 K CB -0.055 31.495 32.500 -1.584 0.000 0.714 120 K HN 0.464 nan 8.250 nan 0.000 0.440 121 E N 0.316 120.310 120.200 -0.344 0.000 2.106 121 E HA -0.184 4.168 4.350 0.005 0.000 0.192 121 E C 2.013 178.509 176.600 -0.174 0.000 0.984 121 E CA 1.065 57.351 56.400 -0.189 0.000 0.806 121 E CB 0.067 29.699 29.700 -0.114 0.000 0.750 121 E HN 0.239 nan 8.360 nan 0.000 0.458 122 K N -0.008 120.282 120.400 -0.183 0.000 2.025 122 K HA -0.138 4.185 4.320 0.005 0.000 0.207 122 K C 1.558 177.882 176.600 -0.460 0.000 1.049 122 K CA 1.253 57.382 56.287 -0.264 0.000 0.933 122 K CB 0.037 32.404 32.500 -0.221 0.000 0.714 122 K HN 0.109 nan 8.250 nan 0.000 0.438 123 Y N -0.515 119.558 120.300 -0.379 0.000 2.476 123 Y HA 0.227 4.780 4.550 0.005 0.000 0.283 123 Y C 0.835 176.613 175.900 -0.204 0.000 1.109 123 Y CA 0.653 58.401 58.100 -0.588 0.000 1.246 123 Y CB 1.005 39.016 38.460 -0.748 0.000 1.068 123 Y HN 0.282 nan 8.280 nan 0.000 0.552 124 G N 0.438 109.240 108.800 0.004 0.000 2.650 124 G HA2 -0.175 3.788 3.960 0.005 0.000 0.686 124 G HA3 -0.175 3.788 3.960 0.005 0.000 0.686 124 G C 0.116 175.115 174.900 0.165 0.000 1.205 124 G CA -0.330 44.822 45.100 0.086 0.000 0.781 124 G HN 0.223 nan 8.290 nan 0.000 0.648 125 E N -1.228 119.023 120.200 0.084 0.000 2.153 125 E HA 0.036 4.389 4.350 0.005 0.000 0.194 125 E C 0.948 177.708 176.600 0.267 0.000 0.988 125 E CA 1.546 58.035 56.400 0.149 0.000 0.811 125 E CB 0.115 29.865 29.700 0.084 0.000 0.746 125 E HN 0.429 nan 8.360 nan 0.000 0.466 126 V N 1.348 121.392 119.914 0.217 0.000 2.686 126 V HA 0.322 4.445 4.120 0.005 0.000 0.306 126 V C -0.852 175.375 176.094 0.221 0.000 1.065 126 V CA -0.914 61.454 62.300 0.114 0.000 0.894 126 V CB 1.527 33.367 31.823 0.029 0.000 1.004 126 V HN 0.231 nan 8.190 nan 0.000 0.424 127 W N 2.523 123.817 121.300 -0.010 0.000 3.075 127 W HA 0.789 5.452 4.660 0.005 0.000 0.334 127 W C -1.373 175.120 176.519 -0.043 0.000 1.243 127 W CA -0.889 56.467 57.345 0.017 0.000 1.170 127 W CB 1.718 31.282 29.460 0.173 0.000 1.452 127 W HN 0.508 nan 8.180 nan 0.000 0.572 128 E N 1.555 121.857 120.200 0.170 0.000 2.222 128 E HA 0.398 4.750 4.350 0.005 0.000 0.267 128 E C -2.470 174.245 176.600 0.192 0.000 0.884 128 E CA -2.004 54.385 56.400 -0.017 0.000 0.764 128 E CB 2.717 32.414 29.700 -0.004 0.000 1.169 128 E HN -0.152 nan 8.360 nan 0.000 0.413 129 P HA 0.017 nan 4.420 nan 0.000 0.269 129 P C -0.486 176.911 177.300 0.162 0.000 1.209 129 P CA 0.045 63.292 63.100 0.245 0.000 0.776 129 P CB 0.558 32.331 31.700 0.122 0.000 0.876 130 L N 4.128 125.460 121.223 0.181 0.000 2.466 130 L HA 0.285 4.628 4.340 0.005 0.000 0.257 130 L C -1.720 175.197 176.870 0.078 0.000 1.189 130 L CA -1.924 52.977 54.840 0.101 0.000 0.813 130 L CB -0.553 41.562 42.059 0.094 0.000 1.118 130 L HN 0.256 nan 8.230 nan 0.000 0.471 131 P HA -0.030 nan 4.420 nan 0.000 0.262 131 P C -0.750 176.575 177.300 0.043 0.000 1.182 131 P CA -0.108 63.014 63.100 0.036 0.000 0.761 131 P CB 0.229 31.944 31.700 0.024 0.000 0.795 132 V N 4.998 124.935 119.914 0.038 0.000 2.529 132 V HA 0.065 4.187 4.120 0.005 0.000 0.292 132 V C 0.716 176.823 176.094 0.023 0.000 1.028 132 V CA 0.638 62.961 62.300 0.038 0.000 1.074 132 V CB -0.325 31.515 31.823 0.029 0.000 0.958 132 V HN 0.628 nan 8.190 nan 0.000 0.481 133 Q N 4.808 124.616 119.800 0.014 0.000 2.345 133 Q HA 0.748 5.091 4.340 0.005 0.000 0.275 133 Q C -1.492 174.482 176.000 -0.042 0.000 1.063 133 Q CA -0.975 54.827 55.803 -0.003 0.000 0.819 133 Q CB 2.152 30.893 28.738 0.006 0.000 1.356 133 Q HN 0.498 nan 8.270 nan 0.000 0.418 134 L N 0.000 121.187 121.223 -0.060 0.000 2.949 134 L HA 0.000 4.343 4.340 0.005 0.000 0.249 134 L CA 0.000 54.761 54.840 -0.132 0.000 0.813 134 L CB 0.000 41.994 42.059 -0.108 0.000 0.961 134 L HN 0.000 nan 8.230 nan 0.000 0.502