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 2hgq_1_T DATA FIRST_RESID 2 DATA SEQUENCE PRAKTGVVRR RKHKKILKLA KGYWGLRSKS FRKARETLFA AGNYAYAHRK DATA SEQUENCE RRKRDFRRLW IVRINAACRQ HGLNYSTFIH GLKKAGIEVD RKNLADLAVR DATA SEQUENCE EPQVFAELVE RAKAAQG 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.300 177.300 0.000 0.000 1.155 2 P CA 0.000 63.100 63.100 0.000 0.000 0.800 2 P CB 0.000 31.700 31.700 0.000 0.000 0.726 3 R N 0.458 120.958 120.500 -0.000 0.000 2.770 3 R HA 0.338 4.678 4.340 0.000 0.000 0.275 3 R C -0.011 176.289 176.300 -0.001 0.000 0.972 3 R CA 1.223 57.322 56.100 -0.001 0.000 1.118 3 R CB -0.565 29.735 30.300 -0.001 0.000 0.993 3 R HN 0.586 nan 8.270 nan 0.000 0.447 4 A N 0.474 123.293 122.820 -0.002 0.000 2.056 4 A HA 0.036 4.356 4.320 0.000 0.000 0.230 4 A C -0.359 177.222 177.584 -0.005 0.000 2.771 4 A CA -0.543 51.492 52.037 -0.003 0.000 1.995 4 A CB -0.106 18.892 19.000 -0.002 0.000 0.355 4 A HN 0.589 nan 8.150 nan 0.000 0.878 5 K N 1.705 122.102 120.400 -0.005 0.000 2.146 5 K HA 0.104 4.424 4.320 0.000 0.000 0.220 5 K C 1.041 177.634 176.600 -0.012 0.000 1.227 5 K CA 0.585 56.867 56.287 -0.008 0.000 1.185 5 K CB -0.408 32.088 32.500 -0.007 0.000 1.333 5 K HN 0.578 nan 8.250 nan 0.000 0.242 6 T N -0.358 114.188 114.554 -0.014 0.000 3.003 6 T HA -0.178 4.172 4.350 0.000 0.000 0.270 6 T C 1.820 176.502 174.700 -0.031 0.000 1.153 6 T CA 0.864 62.953 62.100 -0.019 0.000 1.089 6 T CB -0.273 68.584 68.868 -0.018 0.000 0.838 6 T HN 0.655 nan 8.240 nan 0.000 0.562 7 G N 2.876 111.658 108.800 -0.029 0.000 2.812 7 G HA2 -0.327 3.633 3.960 0.000 0.000 0.218 7 G HA3 -0.327 3.633 3.960 0.000 0.000 0.218 7 G C 1.718 176.596 174.900 -0.037 0.000 1.287 7 G CA 2.518 47.596 45.100 -0.036 0.000 0.796 7 G HN 0.628 nan 8.290 nan 0.000 0.649 8 V N -0.019 119.882 119.914 -0.022 0.000 2.277 8 V HA -0.380 3.740 4.120 0.000 0.000 0.256 8 V C 2.660 178.740 176.094 -0.024 0.000 1.069 8 V CA 3.381 65.671 62.300 -0.017 0.000 1.096 8 V CB -1.741 30.075 31.823 -0.011 0.000 0.741 8 V HN 0.351 nan 8.190 nan 0.000 0.470 9 V N 0.753 120.652 119.914 -0.026 0.000 2.220 9 V HA -0.384 3.736 4.120 0.000 0.000 0.250 9 V C 2.823 178.888 176.094 -0.049 0.000 1.053 9 V CA 3.251 65.534 62.300 -0.027 0.000 1.019 9 V CB -1.115 30.694 31.823 -0.023 0.000 0.646 9 V HN 0.631 nan 8.190 nan 0.000 0.455 10 R N 0.374 120.818 120.500 -0.095 0.000 2.105 10 R HA -0.222 4.118 4.340 0.000 0.000 0.239 10 R C 2.660 178.810 176.300 -0.250 0.000 1.135 10 R CA 2.005 57.977 56.100 -0.214 0.000 0.967 10 R CB -0.325 29.785 30.300 -0.318 0.000 0.861 10 R HN 0.732 nan 8.270 nan 0.000 0.442 11 R N 0.316 120.731 120.500 -0.142 0.000 2.096 11 R HA -0.183 4.157 4.340 0.000 0.000 0.240 11 R C 2.046 178.341 176.300 -0.008 0.000 1.139 11 R CA 1.521 57.584 56.100 -0.062 0.000 0.952 11 R CB -0.625 29.663 30.300 -0.020 0.000 0.854 11 R HN 0.212 nan 8.270 nan 0.000 0.436 12 R N 0.991 121.483 120.500 -0.013 0.000 2.109 12 R HA -0.090 4.250 4.340 0.000 0.000 0.227 12 R C 2.302 178.630 176.300 0.047 0.000 1.132 12 R CA 1.880 57.989 56.100 0.014 0.000 0.907 12 R CB -0.401 29.903 30.300 0.005 0.000 0.825 12 R HN 0.086 nan 8.270 nan 0.000 0.432 13 K N 0.251 120.680 120.400 0.048 0.000 2.117 13 K HA -0.229 4.091 4.320 0.000 0.000 0.215 13 K C 1.888 178.604 176.600 0.193 0.000 1.053 13 K CA 1.851 58.202 56.287 0.106 0.000 0.935 13 K CB -0.852 31.722 32.500 0.124 0.000 0.719 13 K HN 0.515 nan 8.250 nan 0.000 0.460 14 H N -0.566 118.508 119.070 0.008 0.000 2.256 14 H HA -0.082 4.474 4.556 0.000 0.000 0.299 14 H C 2.187 177.490 175.328 -0.042 0.000 1.071 14 H CA 1.431 57.478 56.048 -0.003 0.000 1.280 14 H CB -0.033 29.751 29.762 0.036 0.000 1.370 14 H HN 0.165 nan 8.280 nan 0.000 0.490 15 K N 1.757 122.218 120.400 0.102 0.000 2.127 15 K HA -0.229 4.091 4.320 0.000 0.000 0.208 15 K C 2.246 178.844 176.600 -0.004 0.000 1.047 15 K CA 1.753 58.050 56.287 0.017 0.000 0.927 15 K CB -0.021 32.489 32.500 0.018 0.000 0.716 15 K HN 0.153 nan 8.250 nan 0.000 0.450 16 K N 0.973 121.384 120.400 0.018 0.000 2.000 16 K HA -0.223 4.097 4.320 0.000 0.000 0.218 16 K C 1.890 178.477 176.600 -0.022 0.000 1.053 16 K CA 2.237 58.525 56.287 0.002 0.000 0.946 16 K CB -0.385 32.124 32.500 0.014 0.000 0.723 16 K HN 0.149 nan 8.250 nan 0.000 0.446 17 I N 2.023 122.574 120.570 -0.031 0.000 2.185 17 I HA -0.323 3.847 4.170 0.000 0.000 0.246 17 I C 2.582 178.638 176.117 -0.102 0.000 1.088 17 I CA 1.183 62.435 61.300 -0.080 0.000 1.347 17 I CB -1.478 36.450 38.000 -0.121 0.000 1.041 17 I HN 0.297 nan 8.210 nan 0.000 0.415 18 L N 0.676 121.829 121.223 -0.117 0.000 2.034 18 L HA -0.273 4.067 4.340 0.000 0.000 0.217 18 L C 2.592 179.423 176.870 -0.065 0.000 1.077 18 L CA 2.081 56.843 54.840 -0.131 0.000 0.769 18 L CB -1.217 40.777 42.059 -0.108 0.000 0.890 18 L HN 0.360 nan 8.230 nan 0.000 0.435 19 K N -0.511 119.867 120.400 -0.037 0.000 2.031 19 K HA -0.105 4.215 4.320 0.000 0.000 0.205 19 K C 2.178 178.782 176.600 0.006 0.000 1.049 19 K CA 0.625 56.906 56.287 -0.010 0.000 0.939 19 K CB -0.052 32.444 32.500 -0.007 0.000 0.717 19 K HN 0.165 nan 8.250 nan 0.000 0.438 20 L N 0.973 122.187 121.223 -0.015 0.000 2.058 20 L HA -0.252 4.088 4.340 0.000 0.000 0.226 20 L C 1.154 178.045 176.870 0.036 0.000 1.089 20 L CA 1.212 56.043 54.840 -0.015 0.000 0.799 20 L CB -1.124 40.893 42.059 -0.069 0.000 0.900 20 L HN 0.187 nan 8.230 nan 0.000 0.442 21 A N 0.313 123.142 122.820 0.014 0.000 2.438 21 A HA 0.142 4.462 4.320 0.000 0.000 0.280 21 A C 1.030 178.742 177.584 0.212 0.000 1.160 21 A CA -0.140 51.948 52.037 0.085 0.000 0.821 21 A CB 0.210 19.202 19.000 -0.014 0.000 1.101 21 A HN 0.258 nan 8.150 nan 0.000 0.515 22 K N 2.496 123.169 120.400 0.454 0.000 1.987 22 K HA 0.107 4.427 4.320 0.000 0.000 0.222 22 K C 0.947 177.626 176.600 0.131 0.000 1.029 22 K CA 1.254 57.646 56.287 0.175 0.000 1.011 22 K CB 0.060 32.525 32.500 -0.059 0.000 0.769 22 K HN 0.809 nan 8.250 nan 0.000 0.444 23 G N 0.235 109.085 108.800 0.082 0.000 4.775 23 G HA2 0.221 4.181 3.960 0.000 0.000 0.222 23 G HA3 0.221 4.181 3.960 0.000 0.000 0.222 23 G C -0.950 173.979 174.900 0.049 0.000 0.974 23 G CA -0.566 44.578 45.100 0.072 0.000 0.614 23 G HN 0.057 nan 8.290 nan 0.000 0.427 24 Y N -0.756 119.563 120.300 0.032 0.000 2.158 24 Y HA 0.293 4.843 4.550 0.000 0.000 0.365 24 Y C 1.263 177.236 175.900 0.122 0.000 1.301 24 Y CA -0.716 57.427 58.100 0.072 0.000 1.735 24 Y CB 0.449 38.976 38.460 0.111 0.000 1.509 24 Y HN 0.397 nan 8.280 nan 0.000 0.657 25 W N 1.721 123.141 121.300 0.202 0.000 2.534 25 W HA 0.132 4.792 4.660 -0.000 0.000 0.340 25 W C 0.885 177.462 176.519 0.097 0.000 1.352 25 W CA -0.214 57.197 57.345 0.111 0.000 1.305 25 W CB 0.037 29.555 29.460 0.098 0.000 1.299 25 W HN 0.690 nan 8.180 nan 0.000 0.572 26 G N 6.321 115.565 108.800 0.739 0.000 2.772 26 G HA2 -0.067 3.893 3.960 0.000 0.000 0.286 26 G HA3 -0.067 3.893 3.960 0.000 0.000 0.286 26 G C 0.422 175.590 174.900 0.447 0.000 0.423 26 G CA 0.802 46.254 45.100 0.586 0.000 1.142 26 G HN 1.014 nan 8.290 nan 0.000 0.211 27 L N -0.629 120.754 121.223 0.266 0.000 2.156 27 L HA -0.222 4.118 4.340 0.000 0.000 0.480 27 L C 2.268 179.232 176.870 0.156 0.000 0.709 27 L CA 2.077 57.022 54.840 0.176 0.000 3.262 27 L CB -1.071 41.058 42.059 0.116 0.000 0.626 27 L HN 0.753 nan 8.230 nan 0.000 0.780 28 R N 0.804 121.409 120.500 0.174 0.000 2.325 28 R HA 0.208 4.548 4.340 0.000 0.000 0.214 28 R C 1.397 177.773 176.300 0.127 0.000 0.961 28 R CA 0.808 56.978 56.100 0.118 0.000 1.086 28 R CB -0.032 30.336 30.300 0.113 0.000 1.037 28 R HN 0.609 nan 8.270 nan 0.000 0.493 29 S N 1.715 117.523 115.700 0.181 0.000 2.338 29 S HA 0.036 4.506 4.470 0.000 0.000 0.197 29 S C 1.313 175.968 174.600 0.091 0.000 0.990 29 S CA 0.063 58.371 58.200 0.180 0.000 0.920 29 S CB -0.056 63.256 63.200 0.187 0.000 0.903 29 S HN 0.149 nan 8.310 nan 0.000 0.542 30 K N 2.836 123.294 120.400 0.096 0.000 2.459 30 K HA 0.233 4.553 4.320 0.000 0.000 0.193 30 K C 1.484 178.139 176.600 0.092 0.000 1.030 30 K CA 0.620 56.926 56.287 0.032 0.000 1.026 30 K CB -0.553 32.014 32.500 0.112 0.000 0.809 30 K HN 0.588 nan 8.250 nan 0.000 0.504 31 S N 1.488 117.303 115.700 0.192 0.000 2.944 31 S HA -0.216 4.254 4.470 0.000 0.000 0.261 31 S C 0.583 175.384 174.600 0.335 0.000 1.023 31 S CA 0.068 58.432 58.200 0.274 0.000 1.069 31 S CB -1.638 61.644 63.200 0.135 0.000 0.829 31 S HN 0.150 nan 8.310 nan 0.000 0.547 32 F N 0.782 120.718 119.950 -0.022 0.000 3.026 32 F HA -0.417 4.110 4.527 -0.000 0.000 0.277 32 F C 2.440 178.202 175.800 -0.063 0.000 1.377 32 F CA 1.796 59.758 58.000 -0.064 0.000 1.601 32 F CB -1.827 37.135 39.000 -0.063 0.000 0.677 32 F HN 0.344 nan 8.300 nan 0.000 0.524 33 R N 0.502 121.147 120.500 0.241 0.000 2.410 33 R HA -0.245 4.095 4.340 0.000 0.000 0.207 33 R C 2.061 178.401 176.300 0.066 0.000 1.020 33 R CA 2.234 58.393 56.100 0.098 0.000 0.796 33 R CB -0.448 29.887 30.300 0.058 0.000 0.771 33 R HN 0.223 nan 8.270 nan 0.000 0.435 34 K N 0.238 120.667 120.400 0.049 0.000 2.366 34 K HA -0.182 4.138 4.320 0.000 0.000 0.202 34 K C 1.755 178.371 176.600 0.026 0.000 1.045 34 K CA 1.296 57.596 56.287 0.021 0.000 0.934 34 K CB -0.520 31.989 32.500 0.015 0.000 0.746 34 K HN 0.441 nan 8.250 nan 0.000 0.470 35 A N 2.002 124.847 122.820 0.041 0.000 1.824 35 A HA -0.221 4.099 4.320 0.000 0.000 0.215 35 A C 2.116 179.692 177.584 -0.014 0.000 1.209 35 A CA 1.693 53.719 52.037 -0.018 0.000 0.614 35 A CB -0.547 18.431 19.000 -0.037 0.000 0.852 35 A HN 0.330 nan 8.150 nan 0.000 0.447 36 R N -0.208 120.314 120.500 0.037 0.000 2.191 36 R HA -0.295 4.045 4.340 0.000 0.000 0.248 36 R C 2.066 178.608 176.300 0.403 0.000 1.127 36 R CA 1.944 58.144 56.100 0.166 0.000 0.943 36 R CB -1.031 29.426 30.300 0.262 0.000 0.891 36 R HN 0.752 nan 8.270 nan 0.000 0.439 37 E N 0.319 120.664 120.200 0.243 0.000 2.019 37 E HA -0.232 4.118 4.350 0.000 0.000 0.208 37 E C 2.143 178.848 176.600 0.175 0.000 1.030 37 E CA 2.656 59.108 56.400 0.087 0.000 0.856 37 E CB -0.237 29.404 29.700 -0.099 0.000 0.781 37 E HN 0.580 nan 8.360 nan 0.000 0.471 38 T N 0.787 115.364 114.554 0.039 0.000 2.684 38 T HA -0.277 4.073 4.350 0.000 0.000 0.267 38 T C 1.958 176.642 174.700 -0.026 0.000 1.032 38 T CA 1.539 63.633 62.100 -0.010 0.000 1.155 38 T CB -0.636 68.178 68.868 -0.089 0.000 0.857 38 T HN 0.109 nan 8.240 nan 0.000 0.457 39 L N -0.422 120.769 121.223 -0.052 0.000 1.961 39 L HA -0.031 4.309 4.340 0.000 0.000 0.210 39 L C 2.638 179.521 176.870 0.022 0.000 1.072 39 L CA 1.979 56.762 54.840 -0.094 0.000 0.749 39 L CB -0.636 41.321 42.059 -0.169 0.000 0.889 39 L HN 0.181 nan 8.230 nan 0.000 0.432 40 F N 0.087 119.966 119.950 -0.119 0.000 2.101 40 F HA -0.372 4.155 4.527 -0.000 0.000 0.298 40 F C 2.520 178.208 175.800 -0.186 0.000 1.076 40 F CA 1.405 59.319 58.000 -0.143 0.000 1.248 40 F CB -1.445 37.475 39.000 -0.133 0.000 0.999 40 F HN 0.170 nan 8.300 nan 0.000 0.488 41 A N 0.343 123.212 122.820 0.082 0.000 1.827 41 A HA -0.092 4.228 4.320 0.000 0.000 0.215 41 A C 2.516 180.094 177.584 -0.011 0.000 1.212 41 A CA 2.433 54.422 52.037 -0.081 0.000 0.624 41 A CB -1.588 17.458 19.000 0.076 0.000 0.853 41 A HN 0.364 nan 8.150 nan 0.000 0.450 42 A N -0.919 122.046 122.820 0.242 0.000 1.969 42 A HA -0.146 4.174 4.320 0.000 0.000 0.223 42 A C 2.445 180.169 177.584 0.233 0.000 1.218 42 A CA 2.827 55.083 52.037 0.365 0.000 0.667 42 A CB -1.740 17.435 19.000 0.291 0.000 0.826 42 A HN 1.083 nan 8.150 nan 0.000 0.472 43 G N -0.445 108.370 108.800 0.025 0.000 2.604 43 G HA2 -0.315 3.645 3.960 0.000 0.000 0.216 43 G HA3 -0.315 3.645 3.960 0.000 0.000 0.216 43 G C 1.395 176.131 174.900 -0.273 0.000 1.265 43 G CA 0.858 45.892 45.100 -0.109 0.000 0.804 43 G HN 0.608 nan 8.290 nan 0.000 0.579 44 N N -0.240 118.142 118.700 -0.531 0.000 2.247 44 N HA -0.167 4.573 4.740 0.000 0.000 0.189 44 N C 1.884 177.341 175.510 -0.089 0.000 1.009 44 N CA 1.324 53.983 53.050 -0.651 0.000 0.872 44 N CB -0.250 37.955 38.487 -0.471 0.000 0.980 44 N HN 0.348 nan 8.380 nan 0.000 0.436 45 Y N 1.331 121.664 120.300 0.055 0.000 2.060 45 Y HA -0.128 4.422 4.550 0.000 0.000 0.276 45 Y C 2.631 178.787 175.900 0.428 0.000 1.127 45 Y CA 0.784 58.997 58.100 0.188 0.000 1.104 45 Y CB -1.184 37.485 38.460 0.349 0.000 0.983 45 Y HN 0.011 nan 8.280 nan 0.000 0.483 46 A N -0.583 122.730 122.820 0.821 0.000 2.009 46 A HA -0.290 4.030 4.320 0.000 0.000 0.222 46 A C 2.094 180.003 177.584 0.541 0.000 1.175 46 A CA 1.796 54.265 52.037 0.720 0.000 0.651 46 A CB -1.527 17.687 19.000 0.356 0.000 0.815 46 A HN 0.641 nan 8.150 nan 0.000 0.459 47 Y N -0.618 119.809 120.300 0.211 0.000 1.978 47 Y HA -0.292 4.258 4.550 -0.000 0.000 0.247 47 Y C 3.018 178.950 175.900 0.053 0.000 1.102 47 Y CA 1.039 59.197 58.100 0.096 0.000 1.069 47 Y CB -0.602 37.886 38.460 0.046 0.000 0.954 47 Y HN 0.392 nan 8.280 nan 0.000 0.488 48 A N 0.067 122.999 122.820 0.185 0.000 1.929 48 A HA -0.376 3.944 4.320 0.000 0.000 0.221 48 A C 1.619 179.179 177.584 -0.040 0.000 1.211 48 A CA 2.568 54.606 52.037 0.002 0.000 0.657 48 A CB -1.642 17.304 19.000 -0.090 0.000 0.827 48 A HN 0.737 nan 8.150 nan 0.000 0.462 49 H N -0.922 118.257 119.070 0.181 0.000 2.287 49 H HA -0.168 4.388 4.556 -0.000 0.000 0.292 49 H C 2.357 177.754 175.328 0.115 0.000 1.068 49 H CA 2.220 58.350 56.048 0.136 0.000 1.192 49 H CB -0.179 29.667 29.762 0.140 0.000 1.360 49 H HN 0.453 nan 8.280 nan 0.000 0.516 50 R N 1.124 121.767 120.500 0.238 0.000 2.152 50 R HA -0.051 4.289 4.340 0.000 0.000 0.232 50 R C 2.106 178.466 176.300 0.099 0.000 1.117 50 R CA 0.982 57.172 56.100 0.150 0.000 0.981 50 R CB -0.167 30.200 30.300 0.111 0.000 0.870 50 R HN 0.348 nan 8.270 nan 0.000 0.451 51 K N 0.553 120.997 120.400 0.074 0.000 1.977 51 K HA -0.204 4.116 4.320 0.000 0.000 0.218 51 K C 1.859 178.490 176.600 0.053 0.000 1.051 51 K CA 2.160 58.467 56.287 0.033 0.000 0.953 51 K CB -0.151 32.356 32.500 0.011 0.000 0.727 51 K HN 0.136 nan 8.250 nan 0.000 0.445 52 R N 0.977 121.516 120.500 0.066 0.000 2.276 52 R HA 0.106 4.446 4.340 0.000 0.000 0.196 52 R C 1.597 177.969 176.300 0.119 0.000 0.961 52 R CA 0.664 56.809 56.100 0.075 0.000 1.024 52 R CB -0.602 29.731 30.300 0.055 0.000 0.940 52 R HN 0.086 nan 8.270 nan 0.000 0.480 53 R N 1.020 121.618 120.500 0.163 0.000 2.244 53 R HA -0.179 4.161 4.340 0.000 0.000 0.252 53 R C 1.119 177.638 176.300 0.365 0.000 1.177 53 R CA 1.530 57.783 56.100 0.255 0.000 1.004 53 R CB -0.243 30.252 30.300 0.325 0.000 0.873 53 R HN 0.110 nan 8.270 nan 0.000 0.469 54 K N 0.483 121.018 120.400 0.225 0.000 1.965 54 K HA -0.157 4.163 4.320 0.000 0.000 0.218 54 K C 1.876 178.593 176.600 0.194 0.000 1.048 54 K CA 1.789 58.185 56.287 0.181 0.000 0.960 54 K CB -0.320 32.223 32.500 0.071 0.000 0.732 54 K HN 0.026 nan 8.250 nan 0.000 0.444 55 R N 1.407 121.976 120.500 0.115 0.000 2.154 55 R HA -0.151 4.189 4.340 0.000 0.000 0.248 55 R C 1.794 178.150 176.300 0.093 0.000 1.155 55 R CA 1.805 57.957 56.100 0.087 0.000 0.979 55 R CB -1.011 29.324 30.300 0.058 0.000 0.869 55 R HN 0.360 nan 8.270 nan 0.000 0.452 56 D N 0.269 120.726 120.400 0.094 0.000 2.108 56 D HA -0.191 4.449 4.640 0.000 0.000 0.190 56 D C 1.771 178.042 176.300 -0.049 0.000 0.995 56 D CA 1.427 55.421 54.000 -0.010 0.000 0.834 56 D CB -0.577 40.187 40.800 -0.061 0.000 0.967 56 D HN 0.148 nan 8.370 nan 0.000 0.446 57 F N 1.046 121.066 119.950 0.118 0.000 2.095 57 F HA -0.144 4.383 4.527 0.000 0.000 0.298 57 F C 2.473 178.365 175.800 0.153 0.000 1.104 57 F CA 1.241 59.363 58.000 0.203 0.000 1.232 57 F CB -0.585 38.486 39.000 0.120 0.000 0.987 57 F HN -0.105 nan 8.300 nan 0.000 0.475 58 R N 0.911 121.529 120.500 0.196 0.000 2.234 58 R HA -0.308 4.032 4.340 0.000 0.000 0.241 58 R C 2.407 178.800 176.300 0.154 0.000 1.115 58 R CA 2.547 58.709 56.100 0.103 0.000 0.913 58 R CB -0.521 29.827 30.300 0.079 0.000 0.911 58 R HN 0.157 nan 8.270 nan 0.000 0.430 59 R N 0.612 121.185 120.500 0.122 0.000 2.088 59 R HA -0.143 4.197 4.340 0.000 0.000 0.232 59 R C 2.580 178.973 176.300 0.154 0.000 1.136 59 R CA 1.863 58.022 56.100 0.099 0.000 0.926 59 R CB -1.287 29.039 30.300 0.044 0.000 0.837 59 R HN 0.418 nan 8.270 nan 0.000 0.429 60 L N -0.450 120.867 121.223 0.155 0.000 2.107 60 L HA -0.321 4.019 4.340 0.000 0.000 0.240 60 L C 2.605 179.620 176.870 0.241 0.000 1.115 60 L CA 2.225 57.165 54.840 0.165 0.000 0.840 60 L CB -1.114 41.079 42.059 0.222 0.000 0.935 60 L HN 0.242 nan 8.230 nan 0.000 0.449 61 W N -0.197 121.149 121.300 0.076 0.000 2.353 61 W HA -0.098 4.562 4.660 0.000 0.000 0.319 61 W C 2.441 179.020 176.519 0.099 0.000 1.207 61 W CA 0.658 58.064 57.345 0.102 0.000 1.291 61 W CB -1.058 28.493 29.460 0.152 0.000 1.159 61 W HN 0.051 nan 8.180 nan 0.000 0.478 62 I N -0.068 120.722 120.570 0.367 0.000 2.889 62 I HA -0.527 3.643 4.170 0.000 0.000 0.209 62 I C 2.079 178.244 176.117 0.080 0.000 0.878 62 I CA 2.747 64.174 61.300 0.213 0.000 1.175 62 I CB -1.355 36.701 38.000 0.094 0.000 0.900 62 I HN -0.152 nan 8.210 nan 0.000 0.357 63 V N -0.005 119.929 119.914 0.032 0.000 2.229 63 V HA -0.273 3.847 4.120 0.000 0.000 0.243 63 V C 2.429 178.525 176.094 0.003 0.000 1.042 63 V CA 2.029 64.312 62.300 -0.028 0.000 1.000 63 V CB -0.808 30.996 31.823 -0.032 0.000 0.637 63 V HN 0.354 nan 8.190 nan 0.000 0.446 64 R N -0.119 120.383 120.500 0.004 0.000 2.224 64 R HA -0.264 4.076 4.340 0.000 0.000 0.255 64 R C 2.131 178.407 176.300 -0.040 0.000 1.130 64 R CA 2.500 58.571 56.100 -0.049 0.000 0.957 64 R CB -0.680 29.554 30.300 -0.109 0.000 0.907 64 R HN 0.540 nan 8.270 nan 0.000 0.446 65 I N 0.174 120.780 120.570 0.059 0.000 2.133 65 I HA -0.226 3.944 4.170 0.000 0.000 0.238 65 I C 1.915 178.139 176.117 0.177 0.000 1.074 65 I CA 1.261 62.632 61.300 0.118 0.000 1.342 65 I CB -1.866 36.346 38.000 0.353 0.000 1.053 65 I HN 0.158 nan 8.210 nan 0.000 0.404 66 N N 1.740 120.563 118.700 0.205 0.000 2.112 66 N HA -0.280 4.460 4.740 0.000 0.000 0.200 66 N C 1.914 177.482 175.510 0.096 0.000 1.011 66 N CA 2.484 55.596 53.050 0.103 0.000 0.891 66 N CB -0.329 38.011 38.487 -0.245 0.000 1.060 66 N HN 0.524 nan 8.380 nan 0.000 0.478 67 A N 1.190 124.028 122.820 0.030 0.000 1.873 67 A HA -0.240 4.080 4.320 0.000 0.000 0.219 67 A C 2.467 180.090 177.584 0.065 0.000 1.269 67 A CA 3.266 55.315 52.037 0.019 0.000 0.671 67 A CB -1.379 17.607 19.000 -0.023 0.000 0.842 67 A HN 0.455 nan 8.150 nan 0.000 0.460 68 A N -0.629 122.209 122.820 0.029 0.000 1.865 68 A HA -0.232 4.088 4.320 0.000 0.000 0.217 68 A C 2.581 180.357 177.584 0.321 0.000 1.191 68 A CA 2.644 54.767 52.037 0.143 0.000 0.623 68 A CB -1.798 17.037 19.000 -0.275 0.000 0.826 68 A HN 1.493 nan 8.150 nan 0.000 0.444 69 C N -0.068 119.330 119.300 0.164 0.000 2.398 69 C HA -0.162 4.298 4.460 0.000 0.000 0.276 69 C C 2.660 177.695 174.990 0.075 0.000 1.222 69 C CA 1.324 60.257 59.018 -0.142 0.000 1.746 69 C CB -1.641 25.855 27.740 -0.407 0.000 2.039 69 C HN 0.616 nan 8.230 nan 0.000 0.470 70 R N 0.549 121.142 120.500 0.156 0.000 2.057 70 R HA -0.052 4.288 4.340 0.000 0.000 0.229 70 R C 2.542 178.942 176.300 0.167 0.000 1.136 70 R CA 1.590 57.783 56.100 0.156 0.000 0.952 70 R CB -0.697 29.680 30.300 0.129 0.000 0.848 70 R HN 0.581 nan 8.270 nan 0.000 0.430 71 Q N -0.091 119.818 119.800 0.181 0.000 2.207 71 Q HA -0.277 4.063 4.340 0.000 0.000 0.215 71 Q C 1.704 177.781 176.000 0.128 0.000 1.006 71 Q CA 2.215 58.102 55.803 0.140 0.000 0.903 71 Q CB -0.236 28.595 28.738 0.156 0.000 0.947 71 Q HN 0.491 nan 8.270 nan 0.000 0.414 72 H N -2.555 116.550 119.070 0.059 0.000 2.368 72 H HA 0.031 4.587 4.556 0.000 0.000 0.303 72 H C 1.752 177.102 175.328 0.037 0.000 1.043 72 H CA 1.577 57.653 56.048 0.045 0.000 1.238 72 H CB -0.479 29.304 29.762 0.034 0.000 1.417 72 H HN 0.351 nan 8.280 nan 0.000 0.548 73 G N -1.786 107.130 108.800 0.193 0.000 2.571 73 G HA2 0.320 4.280 3.960 0.000 0.000 0.204 73 G HA3 0.320 4.280 3.960 0.000 0.000 0.204 73 G C -0.287 174.681 174.900 0.113 0.000 1.315 73 G CA -0.066 45.107 45.100 0.122 0.000 0.593 73 G HN 0.182 nan 8.290 nan 0.000 1.002 74 L N 1.208 122.511 121.223 0.134 0.000 2.588 74 L HA 0.336 4.676 4.340 0.000 0.000 0.263 74 L C -0.223 176.776 176.870 0.216 0.000 0.935 74 L CA -0.944 53.985 54.840 0.149 0.000 0.891 74 L CB 2.231 44.368 42.059 0.131 0.000 1.318 74 L HN 0.040 nan 8.230 nan 0.000 0.409 75 N N 0.968 119.798 118.700 0.216 0.000 2.397 75 N HA -0.215 4.525 4.740 0.000 0.000 0.211 75 N C 0.649 176.466 175.510 0.511 0.000 1.285 75 N CA 1.132 54.365 53.050 0.305 0.000 0.731 75 N CB 0.096 38.705 38.487 0.202 0.000 0.823 75 N HN 0.460 nan 8.380 nan 0.000 0.343 76 Y N 0.533 120.939 120.300 0.177 0.000 2.176 76 Y HA -0.128 4.422 4.550 0.000 0.000 0.291 76 Y C 2.817 178.779 175.900 0.103 0.000 1.122 76 Y CA 1.444 59.658 58.100 0.189 0.000 1.128 76 Y CB -1.318 37.228 38.460 0.144 0.000 1.005 76 Y HN 0.544 nan 8.280 nan 0.000 0.509 77 S N -0.207 115.613 115.700 0.201 0.000 2.380 77 S HA -0.293 4.178 4.470 0.000 0.000 0.229 77 S C 2.184 176.820 174.600 0.060 0.000 1.050 77 S CA 3.040 61.270 58.200 0.051 0.000 1.100 77 S CB -1.309 61.911 63.200 0.035 0.000 0.984 77 S HN 0.650 nan 8.310 nan 0.000 0.434 78 T N 0.390 115.016 114.554 0.120 0.000 2.474 78 T HA -0.210 4.140 4.350 0.000 0.000 0.254 78 T C 1.525 176.292 174.700 0.112 0.000 1.191 78 T CA 1.708 63.888 62.100 0.133 0.000 1.231 78 T CB -1.520 67.437 68.868 0.147 0.000 0.865 78 T HN 0.524 nan 8.240 nan 0.000 0.398 79 F N 2.473 122.435 119.950 0.019 0.000 2.063 79 F HA -0.118 4.409 4.527 0.000 0.000 0.298 79 F C 2.186 177.923 175.800 -0.106 0.000 1.105 79 F CA 1.103 59.070 58.000 -0.055 0.000 1.215 79 F CB -0.798 38.162 39.000 -0.066 0.000 0.972 79 F HN 0.256 nan 8.300 nan 0.000 0.483 80 I N -0.425 119.674 120.570 -0.785 0.000 2.076 80 I HA -0.393 3.777 4.170 0.000 0.000 0.237 80 I C 2.527 178.390 176.117 -0.424 0.000 1.059 80 I CA 2.021 62.816 61.300 -0.842 0.000 1.317 80 I CB -0.998 36.724 38.000 -0.464 0.000 1.037 80 I HN 0.212 nan 8.210 nan 0.000 0.398 81 H N 1.107 119.996 119.070 -0.302 0.000 2.431 81 H HA -0.165 4.391 4.556 0.000 0.000 0.297 81 H C 2.070 177.270 175.328 -0.212 0.000 1.115 81 H CA 1.361 57.294 56.048 -0.192 0.000 1.277 81 H CB -0.814 28.886 29.762 -0.104 0.000 1.372 81 H HN 0.386 nan 8.280 nan 0.000 0.516 82 G N 0.156 108.847 108.800 -0.181 0.000 2.545 82 G HA2 -0.246 3.714 3.960 0.000 0.000 0.217 82 G HA3 -0.246 3.714 3.960 0.000 0.000 0.217 82 G C 1.547 176.299 174.900 -0.245 0.000 1.218 82 G CA 1.272 46.248 45.100 -0.206 0.000 0.787 82 G HN 0.382 nan 8.290 nan 0.000 0.571 83 L N 0.928 121.923 121.223 -0.380 0.000 2.189 83 L HA -0.065 4.276 4.340 0.000 0.000 0.214 83 L C 2.675 179.430 176.870 -0.192 0.000 1.097 83 L CA 1.285 55.962 54.840 -0.271 0.000 0.764 83 L CB -0.648 41.212 42.059 -0.331 0.000 0.900 83 L HN 0.032 nan 8.230 nan 0.000 0.436 84 K N 0.640 120.920 120.400 -0.200 0.000 1.963 84 K HA -0.185 4.135 4.320 0.000 0.000 0.216 84 K C 2.113 178.624 176.600 -0.148 0.000 1.045 84 K CA 1.373 57.579 56.287 -0.134 0.000 0.954 84 K CB -0.673 31.797 32.500 -0.051 0.000 0.732 84 K HN 0.229 nan 8.250 nan 0.000 0.442 85 K N 0.947 121.218 120.400 -0.214 0.000 2.107 85 K HA -0.124 4.196 4.320 0.000 0.000 0.211 85 K C 0.388 176.914 176.600 -0.123 0.000 1.049 85 K CA 1.047 57.222 56.287 -0.186 0.000 0.927 85 K CB -0.332 32.044 32.500 -0.207 0.000 0.714 85 K HN 0.280 nan 8.250 nan 0.000 0.452 86 A N 0.959 123.707 122.820 -0.120 0.000 2.600 86 A HA 0.048 4.368 4.320 0.000 0.000 0.244 86 A C 0.921 178.464 177.584 -0.068 0.000 1.016 86 A CA 0.847 52.832 52.037 -0.088 0.000 0.778 86 A CB -0.213 18.732 19.000 -0.092 0.000 0.920 86 A HN 0.539 nan 8.150 nan 0.000 0.513 87 G N 1.332 110.100 108.800 -0.052 0.000 2.679 87 G HA2 0.249 4.209 3.960 0.000 0.000 0.158 87 G HA3 0.249 4.209 3.960 0.000 0.000 0.158 87 G C 0.941 175.822 174.900 -0.032 0.000 1.702 87 G CA 0.201 45.277 45.100 -0.040 0.000 1.041 87 G HN 0.822 nan 8.290 nan 0.000 0.507 88 I N 1.475 122.031 120.570 -0.024 0.000 3.330 88 I HA 0.033 4.203 4.170 0.000 0.000 0.298 88 I C 0.481 176.590 176.117 -0.014 0.000 1.317 88 I CA 0.572 61.861 61.300 -0.018 0.000 1.334 88 I CB -2.287 35.705 38.000 -0.013 0.000 1.031 88 I HN 0.452 nan 8.210 nan 0.000 0.547 89 E N 1.123 121.312 120.200 -0.019 0.000 2.316 89 E HA 0.625 4.975 4.350 0.000 0.000 0.254 89 E C -1.190 175.396 176.600 -0.024 0.000 0.902 89 E CA -0.561 55.831 56.400 -0.014 0.000 0.801 89 E CB 1.880 31.574 29.700 -0.009 0.000 1.270 89 E HN -0.047 nan 8.360 nan 0.000 0.414 90 V N 2.347 122.249 119.914 -0.020 0.000 2.848 90 V HA 0.183 4.303 4.120 0.000 0.000 0.262 90 V C -1.294 174.792 176.094 -0.014 0.000 1.061 90 V CA -0.595 61.686 62.300 -0.032 0.000 0.930 90 V CB 1.352 33.142 31.823 -0.055 0.000 1.058 90 V HN 0.807 nan 8.190 nan 0.000 0.491 91 D N 1.913 122.322 120.400 0.015 0.000 2.450 91 D HA 0.707 5.347 4.640 0.000 0.000 0.238 91 D C 0.672 177.014 176.300 0.071 0.000 1.020 91 D CA -0.581 53.440 54.000 0.035 0.000 1.010 91 D CB 2.564 43.396 40.800 0.053 0.000 1.342 91 D HN 0.278 nan 8.370 nan 0.000 0.530 92 R N 0.043 120.590 120.500 0.078 0.000 2.756 92 R HA 0.148 4.488 4.340 0.000 0.000 0.170 92 R C -0.068 176.343 176.300 0.184 0.000 0.800 92 R CA -0.227 55.947 56.100 0.124 0.000 1.052 92 R CB 0.259 30.586 30.300 0.045 0.000 1.437 92 R HN 0.144 nan 8.270 nan 0.000 0.607 93 K N 2.546 122.967 120.400 0.036 0.000 2.620 93 K HA 0.014 4.334 4.320 0.000 0.000 0.234 93 K C -0.114 176.801 176.600 0.526 0.000 1.194 93 K CA 0.574 56.845 56.287 -0.027 0.000 1.186 93 K CB -0.447 31.892 32.500 -0.269 0.000 1.270 93 K HN 0.331 nan 8.250 nan 0.000 0.235 94 N N -1.038 118.076 118.700 0.691 0.000 2.450 94 N HA -0.073 4.667 4.740 0.000 0.000 0.332 94 N C 1.263 176.966 175.510 0.323 0.000 0.928 94 N CA 0.034 53.344 53.050 0.435 0.000 1.332 94 N CB -0.206 38.438 38.487 0.262 0.000 2.342 94 N HN 0.065 nan 8.380 nan 0.000 1.119 95 L N 1.760 123.212 121.223 0.381 0.000 2.082 95 L HA -0.289 4.051 4.340 0.000 0.000 0.223 95 L C 2.525 179.561 176.870 0.277 0.000 1.086 95 L CA 2.446 57.550 54.840 0.439 0.000 0.793 95 L CB -1.023 41.338 42.059 0.504 0.000 0.896 95 L HN 0.189 nan 8.230 nan 0.000 0.441 96 A N 0.531 123.461 122.820 0.183 0.000 1.836 96 A HA -0.292 4.028 4.320 0.000 0.000 0.215 96 A C 1.753 179.218 177.584 -0.199 0.000 1.214 96 A CA 2.260 54.233 52.037 -0.106 0.000 0.636 96 A CB -1.053 17.846 19.000 -0.168 0.000 0.847 96 A HN 0.460 nan 8.150 nan 0.000 0.451 97 D N -0.395 119.908 120.400 -0.162 0.000 2.973 97 D HA -0.254 4.386 4.640 0.000 0.000 0.203 97 D C 1.700 177.950 176.300 -0.082 0.000 1.096 97 D CA 2.002 55.927 54.000 -0.125 0.000 0.876 97 D CB -0.487 40.303 40.800 -0.016 0.000 0.979 97 D HN 0.233 nan 8.370 nan 0.000 0.495 98 L N 0.064 121.290 121.223 0.005 0.000 2.027 98 L HA -0.070 4.270 4.340 0.000 0.000 0.206 98 L C 2.599 179.463 176.870 -0.010 0.000 1.074 98 L CA 1.665 56.544 54.840 0.065 0.000 0.745 98 L CB -1.616 40.562 42.059 0.198 0.000 0.898 98 L HN 0.098 nan 8.230 nan 0.000 0.433 99 A N -0.075 122.558 122.820 -0.312 0.000 1.940 99 A HA -0.236 4.084 4.320 0.000 0.000 0.221 99 A C 2.344 179.697 177.584 -0.384 0.000 1.190 99 A CA 2.563 53.971 52.037 -1.049 0.000 0.647 99 A CB -0.884 16.823 19.000 -2.155 0.000 0.821 99 A HN 0.288 nan 8.150 nan 0.000 0.457 100 V N 1.226 120.969 119.914 -0.285 0.000 2.232 100 V HA -0.265 3.855 4.120 0.000 0.000 0.239 100 V C 2.659 178.705 176.094 -0.081 0.000 1.040 100 V CA 2.015 64.216 62.300 -0.166 0.000 0.996 100 V CB -1.242 30.484 31.823 -0.161 0.000 0.638 100 V HN 0.796 nan 8.190 nan 0.000 0.453 101 R N 1.362 121.825 120.500 -0.061 0.000 2.091 101 R HA -0.131 4.209 4.340 0.000 0.000 0.238 101 R C 0.399 176.702 176.300 0.004 0.000 1.136 101 R CA 1.804 57.889 56.100 -0.025 0.000 0.959 101 R CB -0.256 30.033 30.300 -0.018 0.000 0.856 101 R HN 0.452 nan 8.270 nan 0.000 0.437 102 E N 0.817 121.034 120.200 0.029 0.000 2.795 102 E HA 0.226 4.576 4.350 0.000 0.000 0.226 102 E C -1.996 174.658 176.600 0.091 0.000 1.088 102 E CA -2.597 53.835 56.400 0.054 0.000 0.812 102 E CB 1.802 31.538 29.700 0.060 0.000 1.328 102 E HN 0.075 nan 8.360 nan 0.000 0.410 103 P HA -0.340 nan 4.420 nan 0.000 0.220 103 P C 0.844 178.232 177.300 0.147 0.000 1.155 103 P CA 1.578 64.743 63.100 0.108 0.000 0.880 103 P CB 0.534 32.267 31.700 0.055 0.000 0.790 104 Q N -0.391 119.470 119.800 0.101 0.000 1.967 104 Q HA -0.109 4.231 4.340 0.000 0.000 0.202 104 Q C 2.448 178.519 176.000 0.119 0.000 0.985 104 Q CA 1.216 57.073 55.803 0.091 0.000 0.839 104 Q CB -1.299 27.474 28.738 0.060 0.000 0.906 104 Q HN -0.012 nan 8.270 nan 0.000 0.423 105 V N 0.460 120.444 119.914 0.116 0.000 2.257 105 V HA -0.341 3.779 4.120 0.000 0.000 0.257 105 V C 1.996 178.194 176.094 0.174 0.000 1.077 105 V CA 2.254 64.632 62.300 0.130 0.000 1.063 105 V CB -0.451 31.456 31.823 0.140 0.000 0.664 105 V HN 0.347 nan 8.190 nan 0.000 0.450 106 F N 0.300 120.271 119.950 0.035 0.000 2.098 106 F HA 0.019 4.546 4.527 -0.000 0.000 0.294 106 F C 2.288 178.110 175.800 0.036 0.000 1.107 106 F CA 1.405 59.402 58.000 -0.005 0.000 1.234 106 F CB -1.157 37.834 39.000 -0.016 0.000 1.002 106 F HN 0.196 nan 8.300 nan 0.000 0.472 107 A N 0.379 123.378 122.820 0.297 0.000 1.909 107 A HA -0.325 3.995 4.320 0.000 0.000 0.221 107 A C 2.196 179.820 177.584 0.066 0.000 1.223 107 A CA 2.608 54.787 52.037 0.237 0.000 0.658 107 A CB -1.011 18.085 19.000 0.160 0.000 0.831 107 A HN 0.532 nan 8.150 nan 0.000 0.462 108 E N 0.462 120.679 120.200 0.027 0.000 2.102 108 E HA -0.043 4.307 4.350 0.000 0.000 0.190 108 E C 1.934 178.498 176.600 -0.060 0.000 0.971 108 E CA 1.102 57.497 56.400 -0.008 0.000 0.821 108 E CB -1.149 28.559 29.700 0.012 0.000 0.777 108 E HN 0.581 nan 8.360 nan 0.000 0.460 109 L N 0.968 122.135 121.223 -0.094 0.000 2.103 109 L HA -0.237 4.103 4.340 0.000 0.000 0.215 109 L C 2.675 179.458 176.870 -0.146 0.000 1.080 109 L CA 1.540 56.312 54.840 -0.114 0.000 0.764 109 L CB -0.872 41.077 42.059 -0.183 0.000 0.890 109 L HN -0.006 nan 8.230 nan 0.000 0.435 110 V N 0.428 120.188 119.914 -0.256 0.000 2.231 110 V HA -0.349 3.771 4.120 0.000 0.000 0.239 110 V C 2.486 178.540 176.094 -0.067 0.000 1.035 110 V CA 2.251 64.422 62.300 -0.214 0.000 0.989 110 V CB -0.851 30.829 31.823 -0.238 0.000 0.636 110 V HN 0.740 nan 8.190 nan 0.000 0.457 111 E N 0.598 120.780 120.200 -0.031 0.000 2.240 111 E HA -0.439 3.911 4.350 0.000 0.000 0.236 111 E C 2.230 178.825 176.600 -0.009 0.000 1.085 111 E CA 2.603 59.001 56.400 -0.004 0.000 0.979 111 E CB -0.695 29.008 29.700 0.004 0.000 0.845 111 E HN 0.505 nan 8.360 nan 0.000 0.483 112 R N 0.949 121.439 120.500 -0.017 0.000 2.096 112 R HA -0.164 4.176 4.340 0.000 0.000 0.229 112 R C 2.714 179.002 176.300 -0.021 0.000 1.134 112 R CA 1.956 58.045 56.100 -0.018 0.000 0.917 112 R CB -0.705 29.583 30.300 -0.019 0.000 0.832 112 R HN 0.381 nan 8.270 nan 0.000 0.430 113 A N 2.327 125.133 122.820 -0.023 0.000 1.944 113 A HA -0.360 3.960 4.320 0.000 0.000 0.222 113 A C 2.015 179.594 177.584 -0.008 0.000 1.237 113 A CA 2.628 54.655 52.037 -0.017 0.000 0.668 113 A CB -0.987 18.032 19.000 0.032 0.000 0.830 113 A HN 0.621 nan 8.150 nan 0.000 0.471 114 K N -0.431 119.975 120.400 0.010 0.000 2.044 114 K HA -0.107 4.213 4.320 0.000 0.000 0.210 114 K C 2.120 178.719 176.600 -0.002 0.000 1.049 114 K CA 1.842 58.139 56.287 0.018 0.000 0.927 114 K CB -0.776 31.738 32.500 0.024 0.000 0.713 114 K HN 0.386 nan 8.250 nan 0.000 0.443 115 A N 2.010 124.825 122.820 -0.008 0.000 1.883 115 A HA -0.059 4.261 4.320 0.000 0.000 0.217 115 A C 2.617 180.182 177.584 -0.033 0.000 1.186 115 A CA 2.305 54.332 52.037 -0.016 0.000 0.624 115 A CB -1.038 17.953 19.000 -0.014 0.000 0.822 115 A HN 0.575 nan 8.150 nan 0.000 0.444 116 A N -0.914 121.880 122.820 -0.043 0.000 1.944 116 A HA -0.343 3.977 4.320 0.000 0.000 0.222 116 A C 2.154 179.685 177.584 -0.088 0.000 1.237 116 A CA 2.186 54.183 52.037 -0.067 0.000 0.668 116 A CB -0.642 18.310 19.000 -0.080 0.000 0.830 116 A HN 0.634 nan 8.150 nan 0.000 0.471 117 Q N -1.515 118.236 119.800 -0.082 0.000 2.020 117 Q HA 0.296 4.636 4.340 0.000 0.000 0.198 117 Q C 1.169 177.128 176.000 -0.067 0.000 0.974 117 Q CA 1.248 56.992 55.803 -0.098 0.000 0.829 117 Q CB -0.274 28.428 28.738 -0.060 0.000 0.894 117 Q HN 0.940 nan 8.270 nan 0.000 0.433 118 G N 0.000 108.777 108.800 -0.038 0.000 5.446 118 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 118 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 118 G CA 0.000 45.084 45.100 -0.027 0.000 0.502 118 G HN 0.000 nan 8.290 nan 0.000 0.925