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 1cqt_1_A DATA FIRST_RESID 2 DATA SEQUENCE EPSDLEELEQ FAKTFKQRRI KLGFTQGDVG LAMGKLYGND FSQTTISRFE DATA SEQUENCE ALNLSFKNMC KLKPLLEKWL NDAEXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE RKKRTSIETN IRVALEKSFL ENQKPTSEEI TMIADQLNME KEVIRVWFCN DATA SEQUENCE RRQKEKRINP 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.584 176.600 -0.027 0.000 1.382 2 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 2 E CB 0.000 29.703 29.700 0.006 0.000 0.812 3 P HA 0.369 nan 4.420 nan 0.000 0.265 3 P C 0.013 177.264 177.300 -0.082 0.000 1.193 3 P CA -0.078 62.963 63.100 -0.099 0.000 0.765 3 P CB 0.800 32.420 31.700 -0.132 0.000 0.823 4 S N 1.275 116.905 115.700 -0.117 0.000 2.611 4 S HA 0.057 4.526 4.470 -0.002 0.000 0.252 4 S C 0.300 174.879 174.600 -0.035 0.000 1.369 4 S CA -0.287 57.870 58.200 -0.071 0.000 0.975 4 S CB 0.108 63.254 63.200 -0.089 0.000 0.937 4 S HN 0.708 nan 8.310 nan 0.000 0.584 5 D N -0.698 119.721 120.400 0.032 0.000 2.442 5 D HA 0.163 4.802 4.640 -0.002 0.000 0.254 5 D C 1.301 177.659 176.300 0.097 0.000 1.069 5 D CA -0.771 53.307 54.000 0.130 0.000 1.017 5 D CB 0.692 41.559 40.800 0.112 0.000 1.172 5 D HN 0.364 nan 8.370 nan 0.000 0.561 6 L N 0.729 122.058 121.223 0.176 0.000 2.010 6 L HA -0.250 4.089 4.340 -0.002 0.000 0.219 6 L C 2.055 178.965 176.870 0.067 0.000 1.077 6 L CA 2.253 57.168 54.840 0.124 0.000 0.773 6 L CB -1.151 40.983 42.059 0.125 0.000 0.892 6 L HN 0.564 nan 8.230 nan 0.000 0.436 7 E N -0.204 120.033 120.200 0.063 0.000 2.393 7 E HA -0.166 4.183 4.350 -0.002 0.000 0.201 7 E C 1.963 178.595 176.600 0.054 0.000 1.025 7 E CA 1.372 57.803 56.400 0.052 0.000 0.856 7 E CB -0.126 29.601 29.700 0.045 0.000 0.771 7 E HN 0.797 nan 8.360 nan 0.000 0.526 8 E N -0.735 119.495 120.200 0.050 0.000 2.413 8 E HA 0.125 4.473 4.350 -0.002 0.000 0.203 8 E C 1.711 178.355 176.600 0.074 0.000 0.957 8 E CA 0.109 56.543 56.400 0.058 0.000 0.950 8 E CB -0.344 29.376 29.700 0.034 0.000 0.957 8 E HN 0.074 nan 8.360 nan 0.000 0.497 9 L N 1.568 122.813 121.223 0.036 0.000 2.027 9 L HA -0.113 4.225 4.340 -0.002 0.000 0.206 9 L C 2.677 179.620 176.870 0.122 0.000 1.074 9 L CA 2.213 57.075 54.840 0.036 0.000 0.745 9 L CB -0.741 41.272 42.059 -0.076 0.000 0.898 9 L HN 0.649 nan 8.230 nan 0.000 0.433 10 E N 0.275 120.529 120.200 0.090 0.000 2.268 10 E HA -0.215 4.133 4.350 -0.002 0.000 0.195 10 E C 1.919 178.595 176.600 0.128 0.000 0.995 10 E CA 1.523 57.982 56.400 0.099 0.000 0.836 10 E CB -0.449 29.291 29.700 0.066 0.000 0.763 10 E HN 0.565 nan 8.360 nan 0.000 0.491 11 Q N 1.022 120.907 119.800 0.142 0.000 2.049 11 Q HA -0.028 4.310 4.340 -0.002 0.000 0.198 11 Q C 2.047 178.165 176.000 0.198 0.000 0.971 11 Q CA 1.374 57.263 55.803 0.144 0.000 0.833 11 Q CB -1.291 27.527 28.738 0.133 0.000 0.896 11 Q HN 0.417 nan 8.270 nan 0.000 0.434 12 F N 1.263 121.274 119.950 0.101 0.000 2.269 12 F HA 0.075 4.601 4.527 -0.001 0.000 0.301 12 F C 2.446 178.357 175.800 0.186 0.000 1.082 12 F CA 0.954 59.041 58.000 0.145 0.000 1.360 12 F CB -0.307 38.782 39.000 0.148 0.000 1.041 12 F HN 0.357 nan 8.300 nan 0.000 0.512 13 A N 0.082 123.079 122.820 0.296 0.000 1.865 13 A HA -0.271 4.048 4.320 -0.002 0.000 0.217 13 A C 2.311 179.973 177.584 0.131 0.000 1.191 13 A CA 2.040 54.215 52.037 0.229 0.000 0.623 13 A CB -0.801 18.313 19.000 0.191 0.000 0.826 13 A HN 0.410 nan 8.150 nan 0.000 0.444 14 K N -1.235 119.219 120.400 0.091 0.000 2.228 14 K HA -0.061 4.257 4.320 -0.002 0.000 0.202 14 K C 1.952 178.561 176.600 0.016 0.000 1.051 14 K CA 1.354 57.674 56.287 0.055 0.000 0.960 14 K CB -0.163 32.365 32.500 0.046 0.000 0.743 14 K HN 0.498 nan 8.250 nan 0.000 0.458 15 T N 0.567 115.113 114.554 -0.014 0.000 2.708 15 T HA -0.147 4.201 4.350 -0.002 0.000 0.266 15 T C 1.377 175.990 174.700 -0.145 0.000 1.037 15 T CA 1.277 63.324 62.100 -0.087 0.000 1.146 15 T CB -0.324 68.463 68.868 -0.136 0.000 0.865 15 T HN 0.189 nan 8.240 nan 0.000 0.435 16 F N 1.471 121.212 119.950 -0.348 0.000 2.186 16 F HA 0.065 4.591 4.527 -0.002 0.000 0.299 16 F C 2.369 178.084 175.800 -0.142 0.000 1.090 16 F CA 1.122 58.924 58.000 -0.330 0.000 1.307 16 F CB -0.038 38.689 39.000 -0.456 0.000 1.019 16 F HN -0.025 nan 8.300 nan 0.000 0.489 17 K N -0.173 120.278 120.400 0.085 0.000 2.001 17 K HA -0.219 4.100 4.320 -0.002 0.000 0.208 17 K C 2.478 179.080 176.600 0.003 0.000 1.048 17 K CA 1.633 57.958 56.287 0.064 0.000 0.932 17 K CB -0.339 32.204 32.500 0.072 0.000 0.715 17 K HN 0.347 nan 8.250 nan 0.000 0.437 18 Q N 1.020 120.809 119.800 -0.018 0.000 2.016 18 Q HA -0.146 4.192 4.340 -0.002 0.000 0.200 18 Q C 1.967 177.930 176.000 -0.062 0.000 0.978 18 Q CA 1.810 57.595 55.803 -0.030 0.000 0.833 18 Q CB -0.661 28.061 28.738 -0.027 0.000 0.895 18 Q HN 0.348 nan 8.270 nan 0.000 0.427 19 R N -0.363 120.070 120.500 -0.112 0.000 2.328 19 R HA -0.058 4.281 4.340 -0.002 0.000 0.207 19 R C 2.700 178.898 176.300 -0.170 0.000 1.056 19 R CA 1.117 57.124 56.100 -0.154 0.000 1.016 19 R CB -0.225 29.947 30.300 -0.212 0.000 0.872 19 R HN 0.586 nan 8.270 nan 0.000 0.471 20 R N 0.276 120.689 120.500 -0.146 0.000 2.066 20 R HA -0.008 4.330 4.340 -0.002 0.000 0.224 20 R C 1.787 178.104 176.300 0.028 0.000 1.122 20 R CA 1.135 57.194 56.100 -0.068 0.000 0.974 20 R CB -0.916 29.366 30.300 -0.030 0.000 0.871 20 R HN 0.194 nan 8.270 nan 0.000 0.435 21 I N 0.885 121.463 120.570 0.013 0.000 3.444 21 I HA 0.106 4.274 4.170 -0.002 0.000 0.287 21 I C 2.490 178.604 176.117 -0.006 0.000 1.302 21 I CA 1.251 62.565 61.300 0.023 0.000 1.368 21 I CB -0.041 37.972 38.000 0.021 0.000 1.048 21 I HN 0.426 nan 8.210 nan 0.000 0.487 22 K N 0.311 120.694 120.400 -0.028 0.000 2.031 22 K HA 0.092 4.411 4.320 -0.002 0.000 0.205 22 K C 1.599 178.164 176.600 -0.058 0.000 1.049 22 K CA 1.631 57.889 56.287 -0.047 0.000 0.939 22 K CB -1.113 31.348 32.500 -0.064 0.000 0.717 22 K HN 0.481 nan 8.250 nan 0.000 0.438 23 L N 0.620 121.809 121.223 -0.058 0.000 2.653 23 L HA 0.241 4.579 4.340 -0.002 0.000 0.232 23 L C 0.949 177.746 176.870 -0.121 0.000 1.169 23 L CA 0.060 54.846 54.840 -0.090 0.000 0.951 23 L CB -0.492 41.511 42.059 -0.093 0.000 1.181 23 L HN 0.593 nan 8.230 nan 0.000 0.460 24 G N 0.952 109.713 108.800 -0.065 0.000 2.325 24 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.274 24 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.274 24 G C -0.613 174.249 174.900 -0.063 0.000 0.921 24 G CA -0.105 44.953 45.100 -0.070 0.000 1.340 24 G HN 0.159 nan 8.290 nan 0.000 0.447 25 F N 1.347 121.333 119.950 0.059 0.000 2.730 25 F HA 0.453 4.979 4.527 -0.002 0.000 0.335 25 F C 0.874 176.716 175.800 0.071 0.000 1.212 25 F CA -0.742 57.316 58.000 0.097 0.000 1.016 25 F CB 1.314 40.443 39.000 0.215 0.000 1.290 25 F HN 0.529 nan 8.300 nan 0.000 0.495 26 T N 0.401 115.144 114.554 0.314 0.000 2.795 26 T HA 0.120 4.468 4.350 -0.002 0.000 0.314 26 T C 1.236 175.976 174.700 0.067 0.000 1.069 26 T CA -0.135 62.054 62.100 0.148 0.000 1.071 26 T CB 0.854 69.790 68.868 0.113 0.000 0.988 26 T HN 0.749 nan 8.240 nan 0.000 0.543 27 Q N 1.290 121.114 119.800 0.039 0.000 2.170 27 Q HA -0.021 4.318 4.340 -0.002 0.000 0.203 27 Q C 2.268 178.234 176.000 -0.056 0.000 0.976 27 Q CA 1.501 57.300 55.803 -0.006 0.000 0.858 27 Q CB -0.958 27.794 28.738 0.023 0.000 0.907 27 Q HN 0.887 nan 8.270 nan 0.000 0.433 28 G N 1.516 110.299 108.800 -0.027 0.000 2.408 28 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.217 28 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.217 28 G C 0.934 175.778 174.900 -0.095 0.000 1.150 28 G CA 0.966 46.042 45.100 -0.039 0.000 0.776 28 G HN 0.302 nan 8.290 nan 0.000 0.542 29 D N 0.321 120.647 120.400 -0.122 0.000 2.162 29 D HA -0.048 4.590 4.640 -0.002 0.000 0.203 29 D C 2.702 178.672 176.300 -0.551 0.000 0.967 29 D CA 0.415 54.254 54.000 -0.268 0.000 0.840 29 D CB -0.289 40.397 40.800 -0.190 0.000 0.972 29 D HN 0.209 nan 8.370 nan 0.000 0.482 30 V N 1.093 120.671 119.914 -0.559 0.000 2.720 30 V HA -0.109 4.010 4.120 -0.002 0.000 0.256 30 V C 2.411 178.143 176.094 -0.603 0.000 1.082 30 V CA 1.742 63.546 62.300 -0.827 0.000 1.101 30 V CB -0.879 30.564 31.823 -0.633 0.000 0.693 30 V HN 0.207 nan 8.190 nan 0.000 0.479 31 G N 0.123 108.728 108.800 -0.325 0.000 2.464 31 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.214 31 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.214 31 G C 1.438 176.240 174.900 -0.162 0.000 1.218 31 G CA 0.815 45.809 45.100 -0.176 0.000 0.794 31 G HN 0.454 nan 8.290 nan 0.000 0.542 32 L N 1.555 122.686 121.223 -0.153 0.000 2.549 32 L HA 0.318 4.656 4.340 -0.002 0.000 0.229 32 L C 2.746 179.548 176.870 -0.113 0.000 1.158 32 L CA 1.243 56.021 54.840 -0.103 0.000 0.842 32 L CB -0.431 41.588 42.059 -0.067 0.000 0.952 32 L HN 0.237 nan 8.230 nan 0.000 0.452 33 A N -0.741 121.942 122.820 -0.229 0.000 1.872 33 A HA -0.128 4.191 4.320 -0.002 0.000 0.214 33 A C 2.155 179.678 177.584 -0.102 0.000 1.187 33 A CA 1.631 53.564 52.037 -0.173 0.000 0.614 33 A CB -0.389 18.346 19.000 -0.442 0.000 0.826 33 A HN 0.460 nan 8.150 nan 0.000 0.442 34 M N -0.059 119.418 119.600 -0.204 0.000 2.659 34 M HA 0.020 4.498 4.480 -0.002 0.000 0.243 34 M C 1.940 178.301 176.300 0.102 0.000 1.111 34 M CA 0.568 55.880 55.300 0.022 0.000 1.070 34 M CB -0.094 32.616 32.600 0.183 0.000 1.525 34 M HN 0.531 nan 8.290 nan 0.000 0.517 35 G N 0.878 109.687 108.800 0.015 0.000 2.424 35 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.214 35 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.214 35 G C 1.558 176.470 174.900 0.019 0.000 1.202 35 G CA 1.045 46.154 45.100 0.014 0.000 0.793 35 G HN 0.475 nan 8.290 nan 0.000 0.534 36 K N -0.036 120.371 120.400 0.012 0.000 2.591 36 K HA 0.501 4.820 4.320 -0.002 0.000 0.197 36 K C 1.540 178.133 176.600 -0.012 0.000 1.026 36 K CA 0.877 57.171 56.287 0.012 0.000 1.127 36 K CB -0.340 32.178 32.500 0.030 0.000 0.871 36 K HN 0.389 nan 8.250 nan 0.000 0.507 37 L N -3.155 118.033 121.223 -0.059 0.000 2.993 37 L HA 0.428 4.766 4.340 -0.002 0.000 0.264 37 L C 1.014 177.622 176.870 -0.437 0.000 1.154 37 L CA 0.588 55.280 54.840 -0.247 0.000 0.972 37 L CB 0.753 42.638 42.059 -0.289 0.000 1.373 37 L HN 0.333 nan 8.230 nan 0.000 0.564 38 Y N -1.990 118.342 120.300 0.053 0.000 2.438 38 Y HA 0.539 5.088 4.550 -0.002 0.000 0.274 38 Y C 1.679 177.589 175.900 0.018 0.000 1.085 38 Y CA 0.115 58.241 58.100 0.044 0.000 1.199 38 Y CB 1.294 39.788 38.460 0.058 0.000 1.317 38 Y HN -0.023 nan 8.280 nan 0.000 0.545 39 G N -0.073 108.807 108.800 0.134 0.000 2.545 39 G HA2 -0.063 3.896 3.960 -0.002 0.000 0.195 39 G HA3 -0.063 3.896 3.960 -0.002 0.000 0.195 39 G C -0.143 174.772 174.900 0.024 0.000 1.009 39 G CA 0.085 45.225 45.100 0.067 0.000 0.703 39 G HN 0.611 nan 8.290 nan 0.000 0.479 40 N N 0.015 118.726 118.700 0.018 0.000 3.522 40 N HA 0.716 5.455 4.740 -0.002 0.000 0.328 40 N C -0.994 174.467 175.510 -0.082 0.000 1.623 40 N CA 0.450 53.460 53.050 -0.066 0.000 0.812 40 N CB 1.196 39.601 38.487 -0.136 0.000 2.008 40 N HN 0.909 nan 8.380 nan 0.000 0.601 41 D N -1.995 118.272 120.400 -0.221 0.000 2.921 41 D HA 0.607 5.246 4.640 -0.002 0.000 0.329 41 D C -1.707 174.285 176.300 -0.514 0.000 1.293 41 D CA -0.168 53.706 54.000 -0.210 0.000 0.964 41 D CB 1.328 42.077 40.800 -0.086 0.000 1.435 41 D HN 0.437 nan 8.370 nan 0.000 0.548 42 F N 0.875 120.799 119.950 -0.043 0.000 2.557 42 F HA 0.285 4.810 4.527 -0.003 0.000 0.316 42 F C 0.859 176.624 175.800 -0.058 0.000 1.141 42 F CA -0.565 57.407 58.000 -0.047 0.000 0.922 42 F CB 2.193 41.163 39.000 -0.049 0.000 1.194 42 F HN 0.426 nan 8.300 nan 0.000 0.443 43 S N 2.042 117.814 115.700 0.120 0.000 2.614 43 S HA -0.069 4.399 4.470 -0.002 0.000 0.251 43 S C 1.256 175.883 174.600 0.045 0.000 1.388 43 S CA -0.082 58.150 58.200 0.053 0.000 0.973 43 S CB 0.531 63.758 63.200 0.045 0.000 0.926 43 S HN 0.834 nan 8.310 nan 0.000 0.580 44 Q N 0.312 120.122 119.800 0.018 0.000 2.167 44 Q HA -0.133 4.206 4.340 -0.002 0.000 0.202 44 Q C 1.813 177.828 176.000 0.024 0.000 0.970 44 Q CA 2.092 57.901 55.803 0.010 0.000 0.855 44 Q CB -1.034 27.708 28.738 0.007 0.000 0.911 44 Q HN 0.916 nan 8.270 nan 0.000 0.438 45 T N 0.547 115.120 114.554 0.031 0.000 2.674 45 T HA -0.109 4.239 4.350 -0.002 0.000 0.265 45 T C 1.899 176.621 174.700 0.037 0.000 1.039 45 T CA 1.929 64.048 62.100 0.032 0.000 1.150 45 T CB -0.667 68.220 68.868 0.031 0.000 0.864 45 T HN 0.355 nan 8.240 nan 0.000 0.427 46 T N 2.231 116.818 114.554 0.055 0.000 2.665 46 T HA -0.105 4.243 4.350 -0.002 0.000 0.268 46 T C 1.965 176.684 174.700 0.031 0.000 1.035 46 T CA 1.300 63.426 62.100 0.044 0.000 1.151 46 T CB -0.511 68.423 68.868 0.110 0.000 0.862 46 T HN 0.257 nan 8.240 nan 0.000 0.438 47 I N 1.011 121.601 120.570 0.033 0.000 2.286 47 I HA -0.114 4.055 4.170 -0.002 0.000 0.248 47 I C 2.502 178.653 176.117 0.056 0.000 1.115 47 I CA 1.317 62.627 61.300 0.016 0.000 1.392 47 I CB -0.697 37.283 38.000 -0.033 0.000 1.065 47 I HN 0.166 nan 8.210 nan 0.000 0.418 48 S N 0.867 116.595 115.700 0.047 0.000 2.351 48 S HA -0.251 4.218 4.470 -0.002 0.000 0.220 48 S C 2.290 176.929 174.600 0.065 0.000 1.035 48 S CA 1.618 59.850 58.200 0.053 0.000 1.031 48 S CB -0.417 62.806 63.200 0.037 0.000 0.928 48 S HN 0.568 nan 8.310 nan 0.000 0.433 49 R N -0.704 119.823 120.500 0.045 0.000 2.211 49 R HA -0.073 4.265 4.340 -0.002 0.000 0.240 49 R C 2.085 178.400 176.300 0.025 0.000 1.144 49 R CA 1.626 57.737 56.100 0.018 0.000 0.992 49 R CB -0.533 29.757 30.300 -0.016 0.000 0.869 49 R HN 0.570 nan 8.270 nan 0.000 0.462 50 F N 1.731 121.627 119.950 -0.091 0.000 2.128 50 F HA -0.151 4.375 4.527 -0.002 0.000 0.295 50 F C 2.146 177.904 175.800 -0.070 0.000 1.100 50 F CA 1.326 59.254 58.000 -0.120 0.000 1.260 50 F CB 0.173 39.054 39.000 -0.198 0.000 1.009 50 F HN -0.016 nan 8.300 nan 0.000 0.476 51 E N 0.305 120.669 120.200 0.274 0.000 2.038 51 E HA -0.253 4.096 4.350 -0.002 0.000 0.195 51 E C 1.989 178.666 176.600 0.129 0.000 1.000 51 E CA 1.203 57.717 56.400 0.190 0.000 0.803 51 E CB -0.436 29.341 29.700 0.129 0.000 0.750 51 E HN 0.437 nan 8.360 nan 0.000 0.448 52 A N 0.613 123.483 122.820 0.082 0.000 2.252 52 A HA 0.089 4.408 4.320 -0.002 0.000 0.207 52 A C 0.972 178.569 177.584 0.022 0.000 1.194 52 A CA 0.079 52.145 52.037 0.047 0.000 0.809 52 A CB -0.500 18.520 19.000 0.033 0.000 0.814 52 A HN 0.340 nan 8.150 nan 0.000 0.482 53 L N -1.505 119.724 121.223 0.009 0.000 3.717 53 L HA -0.231 4.107 4.340 -0.002 0.000 0.414 53 L C -0.467 176.360 176.870 -0.071 0.000 1.228 53 L CA 0.220 55.027 54.840 -0.056 0.000 0.918 53 L CB -2.083 39.962 42.059 -0.025 0.000 1.865 53 L HN 0.455 nan 8.230 nan 0.000 0.922 54 N N 1.222 119.883 118.700 -0.065 0.000 3.324 54 N HA 0.654 5.392 4.740 -0.002 0.000 0.302 54 N C -0.632 174.824 175.510 -0.091 0.000 1.360 54 N CA 0.156 53.172 53.050 -0.058 0.000 1.190 54 N CB 0.353 38.822 38.487 -0.030 0.000 1.462 54 N HN 0.288 nan 8.380 nan 0.000 0.532 55 L N -0.608 120.539 121.223 -0.126 0.000 2.582 55 L HA 0.391 4.730 4.340 -0.002 0.000 0.257 55 L C 0.197 176.991 176.870 -0.127 0.000 0.974 55 L CA -0.940 53.809 54.840 -0.151 0.000 0.851 55 L CB 1.793 43.699 42.059 -0.255 0.000 1.424 55 L HN 0.222 nan 8.230 nan 0.000 0.412 56 S N 0.148 115.791 115.700 -0.094 0.000 2.612 56 S HA 0.117 4.585 4.470 -0.002 0.000 0.253 56 S C 0.919 175.502 174.600 -0.029 0.000 1.346 56 S CA 0.024 58.205 58.200 -0.033 0.000 0.976 56 S CB 0.393 63.585 63.200 -0.014 0.000 0.949 56 S HN 0.514 nan 8.310 nan 0.000 0.584 57 F N 2.070 121.953 119.950 -0.112 0.000 2.031 57 F HA 0.013 4.538 4.527 -0.002 0.000 0.295 57 F C 2.887 178.609 175.800 -0.130 0.000 1.133 57 F CA 2.676 60.608 58.000 -0.114 0.000 1.188 57 F CB -1.303 37.647 39.000 -0.083 0.000 0.974 57 F HN 0.781 nan 8.300 nan 0.000 0.473 58 K N 0.305 120.743 120.400 0.063 0.000 2.009 58 K HA -0.269 4.049 4.320 -0.002 0.000 0.210 58 K C 1.961 178.472 176.600 -0.149 0.000 1.049 58 K CA 1.933 58.194 56.287 -0.044 0.000 0.929 58 K CB -1.904 30.610 32.500 0.022 0.000 0.714 58 K HN 0.631 nan 8.250 nan 0.000 0.440 59 N N -1.140 117.476 118.700 -0.140 0.000 2.348 59 N HA -0.107 4.631 4.740 -0.002 0.000 0.185 59 N C 1.848 177.174 175.510 -0.307 0.000 1.019 59 N CA 1.327 54.263 53.050 -0.190 0.000 0.880 59 N CB -0.072 38.321 38.487 -0.157 0.000 0.965 59 N HN 0.564 nan 8.380 nan 0.000 0.437 60 M N -0.982 118.389 119.600 -0.382 0.000 2.567 60 M HA 0.085 4.564 4.480 -0.002 0.000 0.261 60 M C 1.600 177.611 176.300 -0.481 0.000 1.180 60 M CA 0.294 55.244 55.300 -0.584 0.000 1.143 60 M CB 0.410 32.598 32.600 -0.688 0.000 1.319 60 M HN 0.190 nan 8.290 nan 0.000 0.490 61 C N 0.624 119.667 119.300 -0.427 0.000 2.468 61 C HA -0.014 4.444 4.460 -0.002 0.000 0.277 61 C C 2.420 177.263 174.990 -0.246 0.000 1.400 61 C CA 0.777 59.566 59.018 -0.381 0.000 1.770 61 C CB -0.861 26.605 27.740 -0.457 0.000 1.905 61 C HN 0.505 nan 8.230 nan 0.000 0.519 62 K N 0.276 120.547 120.400 -0.215 0.000 2.400 62 K HA 0.109 4.427 4.320 -0.002 0.000 0.194 62 K C 1.448 177.953 176.600 -0.159 0.000 1.033 62 K CA 0.705 56.897 56.287 -0.158 0.000 1.021 62 K CB 0.120 32.539 32.500 -0.134 0.000 0.808 62 K HN 0.472 nan 8.250 nan 0.000 0.505 63 L N -0.128 120.999 121.223 -0.160 0.000 2.500 63 L HA 0.088 4.427 4.340 -0.002 0.000 0.219 63 L C 2.289 179.200 176.870 0.069 0.000 1.057 63 L CA 0.088 54.899 54.840 -0.049 0.000 0.854 63 L CB -0.224 41.847 42.059 0.020 0.000 1.078 63 L HN 0.053 nan 8.230 nan 0.000 0.480 64 K N 1.420 121.840 120.400 0.032 0.000 2.034 64 K HA -0.197 4.121 4.320 -0.002 0.000 0.214 64 K C -0.560 175.902 176.600 -0.230 0.000 1.051 64 K CA 2.105 58.281 56.287 -0.185 0.000 0.931 64 K CB -0.837 31.384 32.500 -0.465 0.000 0.715 64 K HN 0.164 nan 8.250 nan 0.000 0.446 65 P HA -0.155 nan 4.420 nan 0.000 0.217 65 P C 1.364 178.705 177.300 0.069 0.000 1.150 65 P CA 1.136 64.212 63.100 -0.040 0.000 0.832 65 P CB 0.024 31.695 31.700 -0.048 0.000 0.787 66 L N -0.932 120.313 121.223 0.038 0.000 2.156 66 L HA -0.043 4.295 4.340 -0.002 0.000 0.208 66 L C 2.735 179.767 176.870 0.271 0.000 1.095 66 L CA 1.349 56.253 54.840 0.107 0.000 0.770 66 L CB -1.461 40.491 42.059 -0.178 0.000 0.914 66 L HN -0.094 nan 8.230 nan 0.000 0.439 67 L N -0.284 121.038 121.223 0.166 0.000 2.072 67 L HA -0.160 4.179 4.340 -0.002 0.000 0.205 67 L C 2.472 179.722 176.870 0.633 0.000 1.079 67 L CA 1.582 56.570 54.840 0.247 0.000 0.752 67 L CB -0.882 40.969 42.059 -0.347 0.000 0.906 67 L HN 0.529 nan 8.230 nan 0.000 0.436 68 E N 0.622 121.168 120.200 0.578 0.000 2.204 68 E HA -0.254 4.095 4.350 -0.002 0.000 0.194 68 E C 2.086 178.911 176.600 0.374 0.000 0.989 68 E CA 0.919 57.675 56.400 0.594 0.000 0.824 68 E CB -0.109 29.911 29.700 0.535 0.000 0.756 68 E HN 0.385 nan 8.360 nan 0.000 0.477 69 K N 0.512 121.118 120.400 0.344 0.000 2.001 69 K HA -0.197 4.122 4.320 -0.002 0.000 0.208 69 K C 1.894 178.645 176.600 0.252 0.000 1.048 69 K CA 1.475 57.921 56.287 0.265 0.000 0.932 69 K CB -0.412 32.268 32.500 0.299 0.000 0.715 69 K HN 0.307 nan 8.250 nan 0.000 0.437 70 W N 1.393 122.793 121.300 0.167 0.000 2.342 70 W HA -0.222 4.436 4.660 -0.003 0.000 0.297 70 W C 1.735 178.293 176.519 0.065 0.000 1.213 70 W CA 1.250 58.659 57.345 0.105 0.000 1.251 70 W CB -0.132 29.417 29.460 0.150 0.000 1.136 70 W HN 0.222 nan 8.180 nan 0.000 0.526 71 L N 0.656 122.005 121.223 0.211 0.000 2.127 71 L HA 0.025 4.364 4.340 -0.002 0.000 0.203 71 L C 2.046 178.841 176.870 -0.125 0.000 1.080 71 L CA 2.330 57.118 54.840 -0.087 0.000 0.768 71 L CB -1.458 40.548 42.059 -0.089 0.000 0.924 71 L HN 0.081 nan 8.230 nan 0.000 0.444 72 N N -0.404 118.298 118.700 0.003 0.000 2.006 72 N HA -0.156 4.583 4.740 -0.002 0.000 0.196 72 N C 0.161 175.629 175.510 -0.069 0.000 1.070 72 N CA 1.785 54.833 53.050 -0.005 0.000 0.859 72 N CB -0.158 38.366 38.487 0.061 0.000 1.060 72 N HN 0.568 nan 8.380 nan 0.000 0.424 73 D N -0.474 119.888 120.400 -0.063 0.000 2.387 73 D HA 0.379 5.017 4.640 -0.002 0.000 0.255 73 D C 0.032 176.216 176.300 -0.193 0.000 1.081 73 D CA -0.515 53.426 54.000 -0.098 0.000 0.994 73 D CB 1.686 42.456 40.800 -0.050 0.000 1.127 73 D HN 0.377 nan 8.370 nan 0.000 0.513 74 A N 0.041 122.744 122.820 -0.195 0.000 3.037 74 A HA 0.592 4.911 4.320 -0.002 0.000 0.192 74 A C 0.619 178.084 177.584 -0.199 0.000 2.048 74 A CA 0.930 52.808 52.037 -0.266 0.000 0.928 74 A CB -0.691 18.200 19.000 -0.182 0.000 1.895 74 A HN 0.959 nan 8.150 nan 0.000 0.777 103 K N 3.544 123.923 120.400 -0.034 0.000 2.368 103 K HA 0.119 4.438 4.320 -0.002 0.000 0.282 103 K C -0.573 176.011 176.600 -0.026 0.000 1.035 103 K CA -0.276 55.997 56.287 -0.025 0.000 0.973 103 K CB 0.703 33.196 32.500 -0.012 0.000 0.957 103 K HN 0.415 nan 8.250 nan 0.000 0.474 104 K N 3.946 124.331 120.400 -0.026 0.000 2.453 104 K HA -0.064 4.255 4.320 -0.002 0.000 0.280 104 K C 0.426 177.019 176.600 -0.012 0.000 1.045 104 K CA 0.233 56.506 56.287 -0.024 0.000 1.059 104 K CB 0.124 32.612 32.500 -0.021 0.000 0.901 104 K HN 0.557 nan 8.250 nan 0.000 0.475 105 R N 2.023 122.517 120.500 -0.010 0.000 2.481 105 R HA -0.075 4.263 4.340 -0.002 0.000 0.291 105 R C -0.642 175.661 176.300 0.005 0.000 0.934 105 R CA 0.732 56.832 56.100 -0.000 0.000 1.116 105 R CB 0.176 30.477 30.300 0.001 0.000 0.895 105 R HN 0.405 nan 8.270 nan 0.000 0.410 106 T N 3.746 118.307 114.554 0.012 0.000 2.749 106 T HA 0.106 4.454 4.350 -0.002 0.000 0.295 106 T C -0.161 174.550 174.700 0.019 0.000 0.936 106 T CA -0.265 61.843 62.100 0.014 0.000 1.060 106 T CB 0.896 69.777 68.868 0.021 0.000 0.904 106 T HN 0.628 nan 8.240 nan 0.000 0.500 107 S N 4.068 119.775 115.700 0.010 0.000 2.423 107 S HA 0.485 4.954 4.470 -0.002 0.000 0.317 107 S C -0.074 174.526 174.600 0.001 0.000 1.065 107 S CA -0.920 57.286 58.200 0.011 0.000 1.111 107 S CB -0.269 62.935 63.200 0.006 0.000 0.968 107 S HN 0.483 nan 8.310 nan 0.000 0.474 108 I N 3.329 123.901 120.570 0.002 0.000 2.533 108 I HA 0.125 4.293 4.170 -0.002 0.000 0.284 108 I C 0.817 176.914 176.117 -0.035 0.000 1.109 108 I CA 0.103 61.384 61.300 -0.031 0.000 1.412 108 I CB 0.378 38.340 38.000 -0.063 0.000 1.396 108 I HN 0.641 nan 8.210 nan 0.000 0.543 109 E N 3.622 123.795 120.200 -0.045 0.000 2.414 109 E HA -0.012 4.337 4.350 -0.002 0.000 0.263 109 E C 1.160 177.731 176.600 -0.049 0.000 1.000 109 E CA 0.365 56.741 56.400 -0.039 0.000 0.914 109 E CB 0.417 30.094 29.700 -0.039 0.000 0.948 109 E HN 0.761 nan 8.360 nan 0.000 0.444 110 T N 0.050 114.585 114.554 -0.033 0.000 2.848 110 T HA -0.301 4.048 4.350 -0.002 0.000 0.269 110 T C 1.266 175.938 174.700 -0.047 0.000 1.081 110 T CA 1.818 63.898 62.100 -0.032 0.000 1.125 110 T CB -0.496 68.362 68.868 -0.016 0.000 0.848 110 T HN 0.676 nan 8.240 nan 0.000 0.503 111 N N 0.748 119.417 118.700 -0.051 0.000 2.416 111 N HA 0.116 4.854 4.740 -0.002 0.000 0.177 111 N C 1.700 177.157 175.510 -0.087 0.000 1.036 111 N CA 0.385 53.401 53.050 -0.056 0.000 0.901 111 N CB -0.382 38.079 38.487 -0.043 0.000 0.976 111 N HN 0.433 nan 8.380 nan 0.000 0.444 112 I N -0.633 119.866 120.570 -0.118 0.000 3.645 112 I HA 0.107 4.275 4.170 -0.002 0.000 0.300 112 I C 2.311 178.254 176.117 -0.290 0.000 1.260 112 I CA -0.073 61.118 61.300 -0.183 0.000 1.365 112 I CB 0.009 37.904 38.000 -0.174 0.000 1.077 112 I HN 0.139 nan 8.210 nan 0.000 0.439 113 R N 0.281 120.648 120.500 -0.221 0.000 2.119 113 R HA -0.029 4.310 4.340 -0.002 0.000 0.222 113 R C 2.228 178.424 176.300 -0.172 0.000 1.088 113 R CA 0.934 56.896 56.100 -0.230 0.000 0.984 113 R CB 0.118 30.378 30.300 -0.067 0.000 0.884 113 R HN 0.177 nan 8.270 nan 0.000 0.447 114 V N 0.491 120.340 119.914 -0.110 0.000 2.407 114 V HA -0.112 4.006 4.120 -0.002 0.000 0.245 114 V C 2.343 178.390 176.094 -0.078 0.000 1.041 114 V CA 1.650 63.916 62.300 -0.057 0.000 1.040 114 V CB -0.241 31.564 31.823 -0.030 0.000 0.671 114 V HN 0.337 nan 8.190 nan 0.000 0.455 115 A N -0.117 122.634 122.820 -0.115 0.000 1.883 115 A HA -0.195 4.124 4.320 -0.002 0.000 0.217 115 A C 2.192 179.694 177.584 -0.136 0.000 1.186 115 A CA 1.907 53.882 52.037 -0.103 0.000 0.624 115 A CB -0.560 18.375 19.000 -0.110 0.000 0.822 115 A HN 0.492 nan 8.150 nan 0.000 0.444 116 L N -0.840 120.193 121.223 -0.316 0.000 2.093 116 L HA -0.143 4.195 4.340 -0.002 0.000 0.208 116 L C 2.624 179.342 176.870 -0.253 0.000 1.085 116 L CA 1.065 55.598 54.840 -0.511 0.000 0.755 116 L CB -0.516 40.717 42.059 -1.376 0.000 0.904 116 L HN 0.342 nan 8.230 nan 0.000 0.435 117 E N 0.682 120.816 120.200 -0.109 0.000 2.130 117 E HA -0.265 4.083 4.350 -0.002 0.000 0.196 117 E C 2.420 179.162 176.600 0.236 0.000 0.998 117 E CA 1.873 58.397 56.400 0.207 0.000 0.806 117 E CB -0.103 29.694 29.700 0.160 0.000 0.738 117 E HN 0.534 nan 8.360 nan 0.000 0.459 118 K N 0.773 121.247 120.400 0.122 0.000 2.025 118 K HA -0.041 4.277 4.320 -0.002 0.000 0.207 118 K C 2.295 178.997 176.600 0.171 0.000 1.049 118 K CA 1.588 57.946 56.287 0.118 0.000 0.933 118 K CB -0.994 31.542 32.500 0.061 0.000 0.714 118 K HN 0.069 nan 8.250 nan 0.000 0.438 119 S N -0.363 115.461 115.700 0.206 0.000 2.419 119 S HA 0.011 4.480 4.470 -0.002 0.000 0.233 119 S C 1.692 176.576 174.600 0.474 0.000 1.016 119 S CA 0.953 59.328 58.200 0.292 0.000 0.974 119 S CB -0.409 62.988 63.200 0.328 0.000 0.786 119 S HN 0.536 nan 8.310 nan 0.000 0.492 120 F N 1.687 121.854 119.950 0.363 0.000 2.163 120 F HA 0.015 4.540 4.527 -0.003 0.000 0.297 120 F C 1.749 177.691 175.800 0.238 0.000 1.094 120 F CA 0.791 59.051 58.000 0.433 0.000 1.290 120 F CB 0.011 39.205 39.000 0.322 0.000 1.017 120 F HN 0.082 nan 8.300 nan 0.000 0.483 121 L N 0.664 121.990 121.223 0.172 0.000 2.450 121 L HA -0.168 4.171 4.340 -0.002 0.000 0.224 121 L C 1.981 178.853 176.870 0.003 0.000 1.149 121 L CA 1.582 56.427 54.840 0.010 0.000 0.816 121 L CB -1.042 41.059 42.059 0.069 0.000 0.932 121 L HN 0.438 nan 8.230 nan 0.000 0.449 122 E N -0.395 119.841 120.200 0.060 0.000 2.206 122 E HA -0.042 4.306 4.350 -0.002 0.000 0.195 122 E C 0.135 176.748 176.600 0.022 0.000 0.935 122 E CA 0.049 56.474 56.400 0.042 0.000 0.875 122 E CB 0.653 30.394 29.700 0.070 0.000 0.841 122 E HN 0.254 nan 8.360 nan 0.000 0.477 123 N N -0.075 118.660 118.700 0.058 0.000 2.578 123 N HA 0.050 4.789 4.740 -0.002 0.000 0.282 123 N C -0.589 174.994 175.510 0.121 0.000 1.119 123 N CA -0.122 52.949 53.050 0.034 0.000 0.948 123 N CB 1.490 39.987 38.487 0.016 0.000 1.546 123 N HN -0.100 nan 8.380 nan 0.000 0.525 124 Q N 1.350 121.170 119.800 0.033 0.000 2.436 124 Q HA 0.011 4.349 4.340 -0.002 0.000 0.209 124 Q C -0.226 175.984 176.000 0.350 0.000 0.965 124 Q CA 0.851 56.787 55.803 0.221 0.000 0.910 124 Q CB 0.299 29.009 28.738 -0.047 0.000 0.980 124 Q HN 0.376 nan 8.270 nan 0.000 0.491 125 K N 1.035 121.493 120.400 0.096 0.000 2.865 125 K HA 0.276 4.594 4.320 -0.002 0.000 0.215 125 K C -2.916 173.623 176.600 -0.103 0.000 1.120 125 K CA -1.584 54.705 56.287 0.003 0.000 1.037 125 K CB 1.331 33.854 32.500 0.038 0.000 1.233 125 K HN -0.181 nan 8.250 nan 0.000 0.577 126 P HA 0.100 nan 4.420 nan 0.000 0.278 126 P C -0.482 176.725 177.300 -0.155 0.000 1.238 126 P CA -0.359 62.605 63.100 -0.227 0.000 0.794 126 P CB 1.050 32.518 31.700 -0.387 0.000 0.955 127 T N -2.355 112.142 114.554 -0.095 0.000 2.856 127 T HA 0.267 4.615 4.350 -0.002 0.000 0.306 127 T C 1.652 176.318 174.700 -0.057 0.000 1.062 127 T CA 0.132 62.196 62.100 -0.060 0.000 1.083 127 T CB -0.152 68.693 68.868 -0.039 0.000 0.984 127 T HN 0.419 nan 8.240 nan 0.000 0.542 128 S N -0.108 115.572 115.700 -0.034 0.000 2.493 128 S HA -0.127 4.342 4.470 -0.002 0.000 0.243 128 S C 1.876 176.467 174.600 -0.016 0.000 0.991 128 S CA 1.143 59.331 58.200 -0.020 0.000 0.957 128 S CB -0.596 62.599 63.200 -0.008 0.000 0.756 128 S HN 0.808 nan 8.310 nan 0.000 0.521 129 E N 1.037 121.224 120.200 -0.021 0.000 2.024 129 E HA -0.077 4.271 4.350 -0.002 0.000 0.190 129 E C 1.866 178.454 176.600 -0.019 0.000 0.974 129 E CA 0.813 57.204 56.400 -0.015 0.000 0.810 129 E CB -0.278 29.414 29.700 -0.015 0.000 0.775 129 E HN 0.738 nan 8.360 nan 0.000 0.453 130 E N 0.845 121.025 120.200 -0.032 0.000 2.049 130 E HA -0.209 4.139 4.350 -0.002 0.000 0.198 130 E C 2.368 178.947 176.600 -0.035 0.000 1.007 130 E CA 1.330 57.708 56.400 -0.037 0.000 0.809 130 E CB -0.266 29.396 29.700 -0.063 0.000 0.749 130 E HN 0.289 nan 8.360 nan 0.000 0.450 131 I N 1.107 121.643 120.570 -0.056 0.000 2.145 131 I HA -0.330 3.838 4.170 -0.002 0.000 0.244 131 I C 2.437 178.564 176.117 0.016 0.000 1.075 131 I CA 1.484 62.768 61.300 -0.027 0.000 1.332 131 I CB -0.493 37.489 38.000 -0.030 0.000 1.033 131 I HN 0.195 nan 8.210 nan 0.000 0.410 132 T N 0.401 114.960 114.554 0.008 0.000 2.708 132 T HA -0.265 4.084 4.350 -0.002 0.000 0.266 132 T C 1.797 176.505 174.700 0.014 0.000 1.037 132 T CA 1.516 63.624 62.100 0.014 0.000 1.146 132 T CB -0.286 68.587 68.868 0.008 0.000 0.865 132 T HN 0.352 nan 8.240 nan 0.000 0.435 133 M N 0.197 119.801 119.600 0.007 0.000 2.629 133 M HA 0.051 4.530 4.480 -0.002 0.000 0.257 133 M C 1.373 177.682 176.300 0.015 0.000 1.071 133 M CA 1.227 56.532 55.300 0.008 0.000 1.077 133 M CB -0.289 32.313 32.600 0.002 0.000 1.423 133 M HN 0.268 nan 8.290 nan 0.000 0.508 134 I N -1.114 119.471 120.570 0.026 0.000 2.729 134 I HA -0.013 4.156 4.170 -0.002 0.000 0.256 134 I C 2.492 178.631 176.117 0.035 0.000 1.115 134 I CA 0.622 61.947 61.300 0.042 0.000 1.446 134 I CB -0.543 37.508 38.000 0.084 0.000 1.176 134 I HN 0.237 nan 8.210 nan 0.000 0.446 135 A N 0.991 123.836 122.820 0.041 0.000 1.865 135 A HA -0.324 3.994 4.320 -0.002 0.000 0.217 135 A C 1.969 179.561 177.584 0.012 0.000 1.191 135 A CA 2.617 54.671 52.037 0.029 0.000 0.623 135 A CB -0.834 18.189 19.000 0.038 0.000 0.826 135 A HN 0.473 nan 8.150 nan 0.000 0.444 136 D N -1.055 119.352 120.400 0.013 0.000 2.097 136 D HA -0.216 4.423 4.640 -0.002 0.000 0.195 136 D C 2.022 178.323 176.300 0.003 0.000 0.989 136 D CA 1.579 55.583 54.000 0.006 0.000 0.827 136 D CB -0.312 40.492 40.800 0.007 0.000 0.966 136 D HN 0.476 nan 8.370 nan 0.000 0.456 137 Q N -0.587 119.216 119.800 0.005 0.000 2.443 137 Q HA -0.125 4.214 4.340 -0.002 0.000 0.213 137 Q C 0.955 176.953 176.000 -0.004 0.000 0.982 137 Q CA 0.720 56.525 55.803 0.003 0.000 0.894 137 Q CB -0.004 28.738 28.738 0.008 0.000 0.947 137 Q HN 0.361 nan 8.270 nan 0.000 0.480 138 L N 0.402 121.620 121.223 -0.007 0.000 3.086 138 L HA 0.250 4.589 4.340 -0.002 0.000 0.274 138 L C -0.471 176.386 176.870 -0.022 0.000 1.184 138 L CA 0.267 55.095 54.840 -0.020 0.000 1.002 138 L CB 0.151 42.190 42.059 -0.033 0.000 1.383 138 L HN 0.148 nan 8.230 nan 0.000 0.582 139 N N 1.167 119.859 118.700 -0.013 0.000 2.648 139 N HA -0.192 4.547 4.740 -0.002 0.000 0.265 139 N C -1.072 174.429 175.510 -0.016 0.000 1.100 139 N CA 0.721 53.764 53.050 -0.012 0.000 0.715 139 N CB -0.535 37.944 38.487 -0.013 0.000 0.881 139 N HN 0.144 nan 8.380 nan 0.000 0.548 140 M N 0.547 120.141 119.600 -0.010 0.000 2.433 140 M HA 0.236 4.715 4.480 -0.002 0.000 0.290 140 M C 0.183 176.486 176.300 0.005 0.000 1.173 140 M CA -0.643 54.651 55.300 -0.011 0.000 0.905 140 M CB 1.692 34.279 32.600 -0.023 0.000 1.692 140 M HN 0.313 nan 8.290 nan 0.000 0.462 141 E N 2.574 122.779 120.200 0.008 0.000 2.493 141 E HA -0.084 4.265 4.350 -0.002 0.000 0.255 141 E C 0.929 177.546 176.600 0.029 0.000 0.999 141 E CA 0.335 56.745 56.400 0.016 0.000 0.934 141 E CB 0.861 30.571 29.700 0.016 0.000 0.940 141 E HN 0.632 nan 8.360 nan 0.000 0.473 142 K N 4.036 124.453 120.400 0.030 0.000 2.059 142 K HA -0.327 3.992 4.320 -0.002 0.000 0.212 142 K C 1.659 178.293 176.600 0.056 0.000 1.050 142 K CA 2.161 58.473 56.287 0.041 0.000 0.927 142 K CB -0.019 32.500 32.500 0.031 0.000 0.714 142 K HN 0.533 nan 8.250 nan 0.000 0.447 143 E N 0.513 120.741 120.200 0.047 0.000 2.021 143 E HA -0.182 4.167 4.350 -0.002 0.000 0.200 143 E C 1.831 178.477 176.600 0.076 0.000 1.015 143 E CA 2.101 58.533 56.400 0.054 0.000 0.824 143 E CB -0.455 29.268 29.700 0.038 0.000 0.762 143 E HN 0.178 nan 8.360 nan 0.000 0.454 144 V N 1.074 121.030 119.914 0.069 0.000 2.428 144 V HA -0.313 3.806 4.120 -0.002 0.000 0.255 144 V C 2.281 178.465 176.094 0.150 0.000 1.080 144 V CA 1.749 64.103 62.300 0.089 0.000 1.083 144 V CB -0.639 31.220 31.823 0.060 0.000 0.665 144 V HN 0.347 nan 8.190 nan 0.000 0.461 145 I N -0.374 120.287 120.570 0.152 0.000 2.277 145 I HA -0.121 4.047 4.170 -0.002 0.000 0.243 145 I C 2.536 178.855 176.117 0.337 0.000 1.094 145 I CA 1.436 62.883 61.300 0.245 0.000 1.393 145 I CB -1.359 36.759 38.000 0.196 0.000 1.078 145 I HN 0.302 nan 8.210 nan 0.000 0.417 146 R N 1.130 121.760 120.500 0.216 0.000 2.117 146 R HA -0.151 4.187 4.340 -0.002 0.000 0.243 146 R C 2.134 178.546 176.300 0.187 0.000 1.143 146 R CA 1.731 57.940 56.100 0.182 0.000 0.968 146 R CB 0.035 30.395 30.300 0.099 0.000 0.863 146 R HN 0.264 nan 8.270 nan 0.000 0.444 147 V N -1.026 118.981 119.914 0.156 0.000 2.407 147 V HA -0.179 3.940 4.120 -0.002 0.000 0.245 147 V C 1.913 178.060 176.094 0.089 0.000 1.041 147 V CA 1.468 63.828 62.300 0.100 0.000 1.040 147 V CB -0.913 30.952 31.823 0.071 0.000 0.671 147 V HN 0.477 nan 8.190 nan 0.000 0.455 148 W N 0.695 121.990 121.300 -0.008 0.000 2.321 148 W HA -0.237 4.422 4.660 -0.002 0.000 0.306 148 W C 2.131 178.516 176.519 -0.223 0.000 1.217 148 W CA 1.787 59.055 57.345 -0.129 0.000 1.257 148 W CB -0.409 28.938 29.460 -0.187 0.000 1.145 148 W HN 0.230 nan 8.180 nan 0.000 0.509 149 F N -0.669 119.294 119.950 0.021 0.000 2.206 149 F HA -0.171 4.355 4.527 -0.003 0.000 0.298 149 F C 2.620 178.268 175.800 -0.253 0.000 1.090 149 F CA 1.485 59.395 58.000 -0.150 0.000 1.323 149 F CB -1.093 37.959 39.000 0.086 0.000 1.028 149 F HN -0.149 nan 8.300 nan 0.000 0.492 150 C N 0.276 119.587 119.300 0.018 0.000 2.455 150 C HA -0.199 4.260 4.460 -0.002 0.000 0.281 150 C C 2.674 177.572 174.990 -0.154 0.000 1.237 150 C CA 1.163 60.161 59.018 -0.034 0.000 1.726 150 C CB -1.163 26.575 27.740 -0.004 0.000 2.068 150 C HN 0.460 nan 8.230 nan 0.000 0.466 151 N N 0.580 119.142 118.700 -0.230 0.000 2.137 151 N HA -0.160 4.579 4.740 -0.002 0.000 0.190 151 N C 1.815 177.083 175.510 -0.403 0.000 1.017 151 N CA 1.333 54.216 53.050 -0.278 0.000 0.859 151 N CB -0.527 37.784 38.487 -0.293 0.000 1.002 151 N HN 0.451 nan 8.380 nan 0.000 0.428 152 R N 1.633 121.722 120.500 -0.684 0.000 2.066 152 R HA 0.083 4.422 4.340 -0.002 0.000 0.232 152 R C 2.158 178.154 176.300 -0.506 0.000 1.131 152 R CA 1.276 56.840 56.100 -0.894 0.000 0.955 152 R CB -0.309 28.942 30.300 -1.749 0.000 0.851 152 R HN 0.177 nan 8.270 nan 0.000 0.432 153 R N -0.108 120.216 120.500 -0.293 0.000 2.091 153 R HA -0.142 4.196 4.340 -0.002 0.000 0.238 153 R C 2.455 178.752 176.300 -0.005 0.000 1.136 153 R CA 2.009 58.126 56.100 0.028 0.000 0.959 153 R CB -0.301 30.059 30.300 0.100 0.000 0.856 153 R HN 0.419 nan 8.270 nan 0.000 0.437 154 Q N 0.329 120.085 119.800 -0.073 0.000 2.124 154 Q HA -0.191 4.147 4.340 -0.002 0.000 0.202 154 Q C 2.094 178.055 176.000 -0.065 0.000 0.977 154 Q CA 1.342 57.110 55.803 -0.058 0.000 0.850 154 Q CB -0.049 28.644 28.738 -0.074 0.000 0.901 154 Q HN 0.252 nan 8.270 nan 0.000 0.429 155 K N 0.710 121.039 120.400 -0.118 0.000 2.009 155 K HA -0.213 4.106 4.320 -0.002 0.000 0.210 155 K C 1.899 178.479 176.600 -0.034 0.000 1.049 155 K CA 1.265 57.490 56.287 -0.103 0.000 0.929 155 K CB 0.112 32.503 32.500 -0.181 0.000 0.714 155 K HN 0.062 nan 8.250 nan 0.000 0.440 156 E N 1.153 121.361 120.200 0.014 0.000 2.048 156 E HA -0.245 4.104 4.350 -0.002 0.000 0.202 156 E C 1.912 178.537 176.600 0.041 0.000 1.021 156 E CA 1.695 58.143 56.400 0.081 0.000 0.825 156 E CB -0.216 29.593 29.700 0.182 0.000 0.756 156 E HN 0.357 nan 8.360 nan 0.000 0.454 157 K N 0.221 120.639 120.400 0.032 0.000 2.173 157 K HA -0.180 4.139 4.320 -0.002 0.000 0.207 157 K C 2.312 178.914 176.600 0.004 0.000 1.046 157 K CA 1.366 57.663 56.287 0.016 0.000 0.929 157 K CB -0.112 32.394 32.500 0.010 0.000 0.720 157 K HN 0.059 nan 8.250 nan 0.000 0.453 158 R N -0.038 120.460 120.500 -0.004 0.000 2.057 158 R HA 0.016 4.355 4.340 -0.002 0.000 0.224 158 R C 2.218 178.516 176.300 -0.003 0.000 1.136 158 R CA 0.691 56.785 56.100 -0.009 0.000 0.968 158 R CB -0.161 30.127 30.300 -0.020 0.000 0.863 158 R HN 0.055 nan 8.270 nan 0.000 0.433 159 I N 1.859 122.430 120.570 0.000 0.000 2.087 159 I HA -0.203 3.965 4.170 -0.002 0.000 0.231 159 I C 0.435 176.559 176.117 0.012 0.000 1.058 159 I CA 1.327 62.631 61.300 0.007 0.000 1.328 159 I CB -1.354 36.653 38.000 0.013 0.000 1.079 159 I HN 0.208 nan 8.210 nan 0.000 0.397 160 N N 2.435 121.147 118.700 0.020 0.000 2.511 160 N HA 0.393 5.132 4.740 -0.002 0.000 0.249 160 N C -2.533 172.986 175.510 0.015 0.000 0.971 160 N CA -1.298 51.762 53.050 0.016 0.000 0.938 160 N CB 0.800 39.298 38.487 0.018 0.000 1.131 160 N HN 0.148 nan 8.380 nan 0.000 0.505 161 P HA 0.000 nan 4.420 nan 0.000 0.216 161 P CA 0.000 63.104 63.100 0.007 0.000 0.800 161 P CB 0.000 31.702 31.700 0.003 0.000 0.726