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 2fed_1_F DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAI MSAAPGDKVT MTcSASSSVS YIHWYQQKSG TSPKRWIYDT DATA SEQUENCE SKLTSGVPVR FSGSGSGTSY SLTINTMEAE DAATYYcQQW SSHPQTFGGG DATA SEQUENCE TKLEILRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.254 176.300 -0.076 0.000 2.045 1 D CA 0.000 53.947 54.000 -0.088 0.000 0.868 1 D CB 0.000 40.732 40.800 -0.114 0.000 0.688 2 I N 0.935 121.460 120.570 -0.074 0.000 2.919 2 I HA -0.026 4.143 4.170 -0.001 0.000 0.299 2 I C 0.365 176.446 176.117 -0.060 0.000 1.221 2 I CA 0.095 61.361 61.300 -0.056 0.000 1.424 2 I CB -0.172 37.795 38.000 -0.054 0.000 1.358 2 I HN 0.281 nan 8.210 nan 0.000 0.551 3 V N 8.316 128.210 119.914 -0.035 0.000 2.334 3 V HA 0.257 4.376 4.120 -0.001 0.000 0.267 3 V C 0.445 176.532 176.094 -0.011 0.000 1.040 3 V CA -0.511 61.774 62.300 -0.025 0.000 0.866 3 V CB 1.043 32.858 31.823 -0.014 0.000 1.019 3 V HN 0.429 nan 8.190 nan 0.000 0.468 4 L N 5.351 126.565 121.223 -0.015 0.000 2.265 4 L HA 0.519 4.858 4.340 -0.001 0.000 0.288 4 L C 0.325 177.214 176.870 0.030 0.000 1.058 4 L CA 0.040 54.880 54.840 -0.001 0.000 0.809 4 L CB 1.272 43.310 42.059 -0.035 0.000 1.179 4 L HN 0.562 nan 8.230 nan 0.000 0.429 5 T N 2.339 116.920 114.554 0.045 0.000 2.807 5 T HA 0.378 4.727 4.350 -0.001 0.000 0.279 5 T C -0.401 174.350 174.700 0.085 0.000 0.993 5 T CA -0.771 61.366 62.100 0.062 0.000 0.970 5 T CB 1.631 70.530 68.868 0.051 0.000 0.950 5 T HN 0.450 nan 8.240 nan 0.000 0.441 6 Q N 1.653 121.518 119.800 0.107 0.000 2.257 6 Q HA 0.392 4.732 4.340 -0.001 0.000 0.255 6 Q C 0.972 177.047 176.000 0.125 0.000 0.920 6 Q CA -0.501 55.388 55.803 0.144 0.000 0.927 6 Q CB 1.750 30.598 28.738 0.183 0.000 1.229 6 Q HN 0.720 nan 8.270 nan 0.000 0.433 7 S N 2.828 118.608 115.700 0.134 0.000 2.524 7 S HA -0.120 4.349 4.470 -0.001 0.000 0.304 7 S C -1.672 172.974 174.600 0.077 0.000 1.157 7 S CA 0.798 59.056 58.200 0.098 0.000 1.875 7 S CB -0.633 62.627 63.200 0.100 0.000 1.236 7 S HN 0.538 nan 8.310 nan 0.000 0.403 8 P HA 0.352 nan 4.420 nan 0.000 0.280 8 P C -0.450 176.888 177.300 0.063 0.000 1.244 8 P CA 0.054 63.185 63.100 0.052 0.000 0.784 8 P CB 1.000 32.721 31.700 0.036 0.000 0.913 9 A N 3.518 126.372 122.820 0.056 0.000 1.968 9 A HA 0.078 4.397 4.320 -0.001 0.000 0.217 9 A C 0.765 178.379 177.584 0.051 0.000 1.169 9 A CA 1.231 53.304 52.037 0.060 0.000 0.638 9 A CB -0.514 18.517 19.000 0.052 0.000 0.812 9 A HN 0.548 nan 8.150 nan 0.000 0.446 10 I N -0.305 120.290 120.570 0.042 0.000 2.571 10 I HA 0.413 4.582 4.170 -0.001 0.000 0.289 10 I C -0.553 175.584 176.117 0.035 0.000 1.115 10 I CA -0.268 61.056 61.300 0.039 0.000 1.045 10 I CB 2.104 40.124 38.000 0.033 0.000 1.238 10 I HN 0.469 nan 8.210 nan 0.000 0.424 11 M N 3.651 123.272 119.600 0.035 0.000 2.550 11 M HA 0.762 5.242 4.480 -0.001 0.000 0.292 11 M C -1.691 174.628 176.300 0.031 0.000 1.221 11 M CA -0.320 54.995 55.300 0.025 0.000 0.873 11 M CB 2.579 35.185 32.600 0.010 0.000 1.727 11 M HN 0.337 nan 8.290 nan 0.000 0.459 12 S N 1.595 117.313 115.700 0.030 0.000 2.707 12 S HA 0.905 5.374 4.470 -0.001 0.000 0.303 12 S C -1.102 173.515 174.600 0.027 0.000 1.132 12 S CA -0.657 57.570 58.200 0.045 0.000 1.046 12 S CB 1.662 64.904 63.200 0.071 0.000 1.004 12 S HN 0.922 nan 8.310 nan 0.000 0.483 13 A N 2.140 124.969 122.820 0.014 0.000 2.527 13 A HA 0.967 5.286 4.320 -0.001 0.000 0.293 13 A C -0.846 176.734 177.584 -0.007 0.000 1.117 13 A CA -0.853 51.182 52.037 -0.003 0.000 0.723 13 A CB 1.304 20.288 19.000 -0.028 0.000 1.313 13 A HN 0.995 nan 8.150 nan 0.000 0.411 14 A N 1.339 124.151 122.820 -0.014 0.000 2.292 14 A HA 0.768 5.088 4.320 -0.001 0.000 0.319 14 A C -2.702 174.859 177.584 -0.038 0.000 1.206 14 A CA -1.803 50.219 52.037 -0.024 0.000 0.835 14 A CB -0.035 18.956 19.000 -0.014 0.000 1.164 14 A HN 0.495 nan 8.150 nan 0.000 0.505 15 P HA 0.126 nan 4.420 nan 0.000 0.259 15 P C 1.146 178.419 177.300 -0.045 0.000 1.163 15 P CA 2.354 65.425 63.100 -0.049 0.000 0.760 15 P CB 0.458 32.130 31.700 -0.048 0.000 0.762 16 G N 2.299 111.068 108.800 -0.051 0.000 2.259 16 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.217 16 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.217 16 G C -0.104 174.766 174.900 -0.050 0.000 1.001 16 G CA -0.376 44.696 45.100 -0.046 0.000 0.627 16 G HN 0.503 nan 8.290 nan 0.000 0.501 17 D N 1.446 121.815 120.400 -0.052 0.000 2.424 17 D HA 0.376 5.016 4.640 -0.001 0.000 0.244 17 D C 0.675 176.929 176.300 -0.076 0.000 1.134 17 D CA 0.193 54.160 54.000 -0.055 0.000 0.881 17 D CB 1.150 41.920 40.800 -0.049 0.000 1.191 17 D HN 0.514 nan 8.370 nan 0.000 0.445 18 K N 1.399 121.756 120.400 -0.072 0.000 2.368 18 K HA 0.266 4.586 4.320 -0.001 0.000 0.282 18 K C -1.107 175.436 176.600 -0.095 0.000 1.035 18 K CA -0.319 55.914 56.287 -0.089 0.000 0.973 18 K CB 0.514 32.972 32.500 -0.071 0.000 0.957 18 K HN 0.111 nan 8.250 nan 0.000 0.474 19 V N 3.482 123.318 119.914 -0.130 0.000 2.588 19 V HA 0.321 4.440 4.120 -0.001 0.000 0.304 19 V C -0.703 175.303 176.094 -0.147 0.000 1.042 19 V CA -0.771 61.449 62.300 -0.133 0.000 0.877 19 V CB 2.089 33.814 31.823 -0.163 0.000 0.996 19 V HN 0.876 nan 8.190 nan 0.000 0.425 20 T N 6.471 120.958 114.554 -0.111 0.000 2.890 20 T HA 0.553 4.902 4.350 -0.001 0.000 0.295 20 T C -0.230 174.425 174.700 -0.075 0.000 0.993 20 T CA -0.470 61.569 62.100 -0.103 0.000 0.979 20 T CB 0.999 69.829 68.868 -0.063 0.000 0.967 20 T HN 0.709 nan 8.240 nan 0.000 0.441 21 M N 1.301 120.842 119.600 -0.099 0.000 2.649 21 M HA 0.832 5.311 4.480 -0.001 0.000 0.294 21 M C -0.583 175.775 176.300 0.097 0.000 1.206 21 M CA -0.618 54.677 55.300 -0.009 0.000 0.928 21 M CB 1.538 34.127 32.600 -0.019 0.000 1.571 21 M HN 0.273 nan 8.290 nan 0.000 0.501 22 T N 0.141 114.832 114.554 0.228 0.000 2.909 22 T HA 0.487 4.836 4.350 -0.001 0.000 0.299 22 T C -1.885 173.045 174.700 0.384 0.000 1.073 22 T CA -0.521 61.762 62.100 0.306 0.000 0.999 22 T CB 1.808 70.776 68.868 0.167 0.000 1.098 22 T HN 0.825 nan 8.240 nan 0.000 0.477 23 c N 2.971 121.799 118.600 0.380 0.000 2.381 23 c HA 0.792 5.361 4.570 -0.001 0.000 0.328 23 c C -0.499 173.704 174.090 0.188 0.000 1.190 23 c CA -0.286 56.166 56.329 0.206 0.000 1.369 23 c CB -0.405 42.091 42.510 -0.025 0.000 2.029 23 c HN 0.866 nan 8.230 nan 0.000 0.448 24 S N 3.709 119.482 115.700 0.122 0.000 2.473 24 S HA 0.845 5.314 4.470 -0.001 0.000 0.307 24 S C -0.319 174.323 174.600 0.070 0.000 1.094 24 S CA -0.438 57.820 58.200 0.097 0.000 1.070 24 S CB 1.675 64.917 63.200 0.070 0.000 1.019 24 S HN 1.126 nan 8.310 nan 0.000 0.480 25 A N 1.679 124.542 122.820 0.071 0.000 2.337 25 A HA 0.654 4.973 4.320 -0.001 0.000 0.329 25 A C 1.168 178.770 177.584 0.029 0.000 1.146 25 A CA -0.562 51.501 52.037 0.044 0.000 0.800 25 A CB 0.689 19.724 19.000 0.058 0.000 1.220 25 A HN 0.885 nan 8.150 nan 0.000 0.472 26 S N 1.519 117.228 115.700 0.014 0.000 2.383 26 S HA -0.078 4.392 4.470 -0.001 0.000 0.229 26 S C 1.099 175.706 174.600 0.011 0.000 1.030 26 S CA 1.710 59.915 58.200 0.010 0.000 1.002 26 S CB -0.377 62.823 63.200 0.001 0.000 0.829 26 S HN 0.695 nan 8.310 nan 0.000 0.467 27 S N 0.333 116.041 115.700 0.013 0.000 2.702 27 S HA 0.628 5.097 4.470 -0.001 0.000 0.272 27 S C -0.217 174.401 174.600 0.029 0.000 1.068 27 S CA -0.670 57.540 58.200 0.017 0.000 0.964 27 S CB 0.966 64.173 63.200 0.013 0.000 1.307 27 S HN 0.364 nan 8.310 nan 0.000 0.567 28 S N 0.847 116.567 115.700 0.033 0.000 2.489 28 S HA 0.702 5.172 4.470 -0.001 0.000 0.291 28 S C -0.602 174.035 174.600 0.063 0.000 1.151 28 S CA -0.636 57.594 58.200 0.050 0.000 1.082 28 S CB 0.138 63.361 63.200 0.038 0.000 1.019 28 S HN 0.646 nan 8.310 nan 0.000 0.492 29 V N 1.881 121.857 119.914 0.103 0.000 3.141 29 V HA 1.020 5.140 4.120 -0.001 0.000 0.312 29 V C -0.628 175.533 176.094 0.111 0.000 1.157 29 V CA -0.885 61.461 62.300 0.077 0.000 1.041 29 V CB 1.581 33.404 31.823 0.000 0.000 1.071 29 V HN 0.990 nan 8.190 nan 0.000 0.441 30 S N -0.492 115.224 115.700 0.027 0.000 2.543 30 S HA 0.721 5.191 4.470 -0.001 0.000 0.271 30 S C -1.156 173.424 174.600 -0.033 0.000 1.148 30 S CA -0.629 57.559 58.200 -0.021 0.000 0.914 30 S CB 0.872 64.097 63.200 0.041 0.000 1.096 30 S HN 1.735 nan 8.310 nan 0.000 0.471 31 Y N 0.822 121.064 120.300 -0.097 0.000 2.973 31 Y HA -0.194 4.356 4.550 -0.001 0.000 0.153 31 Y C 0.344 176.003 175.900 -0.402 0.000 1.748 31 Y CA 0.539 58.553 58.100 -0.143 0.000 0.920 31 Y CB -1.836 36.613 38.460 -0.017 0.000 1.478 31 Y HN 0.908 nan 8.280 nan 0.000 0.366 32 I N -1.058 119.206 120.570 -0.511 0.000 2.934 32 I HA 0.716 4.886 4.170 -0.001 0.000 0.315 32 I C 0.568 176.385 176.117 -0.498 0.000 0.997 32 I CA -0.731 60.160 61.300 -0.683 0.000 1.184 32 I CB 1.125 38.640 38.000 -0.809 0.000 1.400 32 I HN 0.220 nan 8.210 nan 0.000 0.549 33 H N 0.837 119.835 119.070 -0.119 0.000 2.812 33 H HA 0.539 5.095 4.556 -0.001 0.000 0.355 33 H C -1.720 173.540 175.328 -0.114 0.000 1.207 33 H CA -0.878 55.192 56.048 0.037 0.000 1.217 33 H CB 1.260 31.119 29.762 0.162 0.000 1.874 33 H HN 0.688 nan 8.280 nan 0.000 0.581 34 W N 0.024 121.475 121.300 0.252 0.000 3.022 34 W HA 0.447 5.106 4.660 -0.001 0.000 0.335 34 W C -1.335 175.249 176.519 0.108 0.000 1.133 34 W CA -0.533 56.995 57.345 0.306 0.000 1.219 34 W CB 1.195 30.846 29.460 0.318 0.000 1.409 34 W HN 0.311 nan 8.180 nan 0.000 0.507 35 Y N 1.238 121.876 120.300 0.563 0.000 2.409 35 Y HA 0.364 4.914 4.550 -0.001 0.000 0.343 35 Y C -0.038 175.941 175.900 0.131 0.000 0.973 35 Y CA -1.330 56.995 58.100 0.376 0.000 1.064 35 Y CB 2.281 40.958 38.460 0.361 0.000 1.207 35 Y HN 0.352 nan 8.280 nan 0.000 0.452 36 Q N 3.123 122.906 119.800 -0.028 0.000 2.290 36 Q HA 0.357 4.696 4.340 -0.001 0.000 0.259 36 Q C -1.230 174.571 176.000 -0.333 0.000 0.941 36 Q CA -0.783 54.649 55.803 -0.618 0.000 0.912 36 Q CB 1.260 29.187 28.738 -1.351 0.000 1.244 36 Q HN 0.746 nan 8.270 nan 0.000 0.441 37 Q N 4.020 123.610 119.800 -0.350 0.000 2.413 37 Q HA 0.306 4.646 4.340 -0.001 0.000 0.258 37 Q C -1.212 174.650 176.000 -0.232 0.000 1.037 37 Q CA -0.502 55.206 55.803 -0.158 0.000 0.764 37 Q CB 1.035 29.814 28.738 0.068 0.000 1.217 37 Q HN 0.545 nan 8.270 nan 0.000 0.490 38 K N 1.163 121.437 120.400 -0.210 0.000 2.168 38 K HA 0.282 4.601 4.320 -0.001 0.000 0.258 38 K C -0.221 176.327 176.600 -0.087 0.000 1.010 38 K CA -0.335 55.854 56.287 -0.164 0.000 0.929 38 K CB 0.869 33.284 32.500 -0.142 0.000 0.998 38 K HN 0.568 nan 8.250 nan 0.000 0.479 39 S N 0.890 116.552 115.700 -0.064 0.000 2.626 39 S HA 0.041 4.510 4.470 -0.001 0.000 0.303 39 S C 0.872 175.458 174.600 -0.023 0.000 1.256 39 S CA 0.619 58.800 58.200 -0.031 0.000 1.069 39 S CB 0.083 63.270 63.200 -0.022 0.000 0.807 39 S HN 0.893 nan 8.310 nan 0.000 0.500 40 G N 2.614 111.407 108.800 -0.011 0.000 2.356 40 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.296 40 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.296 40 G C 0.042 174.934 174.900 -0.014 0.000 1.022 40 G CA 0.522 45.617 45.100 -0.008 0.000 0.961 40 G HN 0.867 nan 8.290 nan 0.000 0.510 41 T N -0.858 113.685 114.554 -0.018 0.000 2.894 41 T HA 0.589 4.938 4.350 -0.001 0.000 0.309 41 T C 0.293 174.985 174.700 -0.014 0.000 1.208 41 T CA 0.216 62.305 62.100 -0.018 0.000 1.016 41 T CB 1.451 70.303 68.868 -0.026 0.000 1.192 41 T HN 0.329 nan 8.240 nan 0.000 0.491 42 S N 3.608 119.305 115.700 -0.006 0.000 2.576 42 S HA 0.418 4.888 4.470 -0.001 0.000 0.276 42 S C -2.279 172.334 174.600 0.021 0.000 1.339 42 S CA -0.755 57.446 58.200 0.000 0.000 1.039 42 S CB 0.533 63.736 63.200 0.005 0.000 0.902 42 S HN 0.494 nan 8.310 nan 0.000 0.516 43 P HA 0.189 nan 4.420 nan 0.000 0.268 43 P C -0.798 176.605 177.300 0.172 0.000 1.208 43 P CA -0.075 63.090 63.100 0.109 0.000 0.777 43 P CB 0.374 32.142 31.700 0.113 0.000 0.875 44 K N 1.595 122.127 120.400 0.220 0.000 2.507 44 K HA 0.281 4.600 4.320 -0.001 0.000 0.252 44 K C -0.210 176.589 176.600 0.330 0.000 0.943 44 K CA -0.837 55.607 56.287 0.262 0.000 0.808 44 K CB 1.862 34.514 32.500 0.252 0.000 1.142 44 K HN 0.303 nan 8.250 nan 0.000 0.426 45 R N 3.211 123.848 120.500 0.227 0.000 2.561 45 R HA -0.119 4.220 4.340 -0.001 0.000 0.347 45 R C 0.195 176.531 176.300 0.061 0.000 0.916 45 R CA 0.544 56.588 56.100 -0.092 0.000 1.063 45 R CB 0.211 30.431 30.300 -0.133 0.000 0.916 45 R HN 0.756 nan 8.270 nan 0.000 0.410 46 W N 4.813 125.999 121.300 -0.189 0.000 2.783 46 W HA 0.152 4.811 4.660 -0.001 0.000 0.287 46 W C 0.098 176.618 176.519 0.002 0.000 1.085 46 W CA 0.308 57.592 57.345 -0.102 0.000 1.646 46 W CB 0.427 29.838 29.460 -0.081 0.000 1.135 46 W HN 0.388 nan 8.180 nan 0.000 0.548 47 I N 0.557 121.322 120.570 0.325 0.000 2.569 47 I HA 0.263 4.432 4.170 -0.001 0.000 0.296 47 I C -0.879 175.520 176.117 0.470 0.000 1.028 47 I CA -1.137 60.377 61.300 0.356 0.000 1.082 47 I CB 1.971 40.200 38.000 0.382 0.000 1.264 47 I HN -0.062 nan 8.210 nan 0.000 0.429 48 Y N 1.761 122.182 120.300 0.202 0.000 2.609 48 Y HA 0.485 5.035 4.550 -0.001 0.000 0.342 48 Y C -0.531 175.583 175.900 0.357 0.000 1.058 48 Y CA -1.319 56.946 58.100 0.274 0.000 1.055 48 Y CB 1.136 39.542 38.460 -0.089 0.000 1.292 48 Y HN 0.534 nan 8.280 nan 0.000 0.476 49 D N 2.293 122.969 120.400 0.460 0.000 2.740 49 D HA -0.208 4.432 4.640 -0.001 0.000 0.231 49 D C 0.734 177.199 176.300 0.275 0.000 1.194 49 D CA 1.818 56.016 54.000 0.329 0.000 0.673 49 D CB -1.296 39.553 40.800 0.082 0.000 0.995 49 D HN 0.969 nan 8.370 nan 0.000 0.411 50 T N -2.722 111.965 114.554 0.221 0.000 12.209 50 T HA -0.352 3.998 4.350 -0.001 0.000 0.417 50 T C 1.192 176.042 174.700 0.250 0.000 1.458 50 T CA 2.786 65.011 62.100 0.209 0.000 2.409 50 T CB -1.250 67.700 68.868 0.137 0.000 2.842 50 T HN 0.645 nan 8.240 nan 0.000 0.841 51 S N -0.603 115.182 115.700 0.140 0.000 2.820 51 S HA 0.336 4.805 4.470 -0.001 0.000 0.265 51 S C -0.106 174.490 174.600 -0.007 0.000 1.043 51 S CA -0.640 57.613 58.200 0.088 0.000 1.245 51 S CB 0.645 63.893 63.200 0.080 0.000 1.187 51 S HN 0.545 nan 8.310 nan 0.000 0.673 52 K N 2.258 122.561 120.400 -0.162 0.000 2.322 52 K HA 0.437 4.757 4.320 -0.001 0.000 0.283 52 K C -0.564 175.987 176.600 -0.081 0.000 1.042 52 K CA -0.165 55.950 56.287 -0.286 0.000 0.958 52 K CB 0.787 32.775 32.500 -0.854 0.000 0.984 52 K HN 0.300 nan 8.250 nan 0.000 0.473 53 L N 2.491 123.738 121.223 0.040 0.000 2.350 53 L HA 0.207 4.546 4.340 -0.001 0.000 0.275 53 L C 0.683 177.644 176.870 0.152 0.000 1.099 53 L CA -0.725 54.146 54.840 0.052 0.000 0.808 53 L CB 0.959 42.981 42.059 -0.061 0.000 1.149 53 L HN 0.657 nan 8.230 nan 0.000 0.442 54 T N 0.697 115.253 114.554 0.004 0.000 2.734 54 T HA -0.039 4.310 4.350 -0.001 0.000 0.314 54 T C 0.511 175.114 174.700 -0.161 0.000 1.057 54 T CA -0.298 61.725 62.100 -0.128 0.000 1.047 54 T CB 0.780 69.502 68.868 -0.243 0.000 0.991 54 T HN 0.639 nan 8.240 nan 0.000 0.540 55 S N 0.107 115.719 115.700 -0.146 0.000 2.505 55 S HA 0.437 4.907 4.470 -0.001 0.000 0.276 55 S C 1.321 175.828 174.600 -0.156 0.000 1.274 55 S CA 0.327 58.455 58.200 -0.119 0.000 1.053 55 S CB -0.584 62.565 63.200 -0.086 0.000 0.919 55 S HN 1.256 nan 8.310 nan 0.000 0.490 56 G N 3.008 111.719 108.800 -0.148 0.000 2.157 56 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.239 56 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.239 56 G C -0.009 174.737 174.900 -0.256 0.000 0.982 56 G CA -0.001 45.010 45.100 -0.148 0.000 0.650 56 G HN 0.949 nan 8.290 nan 0.000 0.527 57 V N 3.499 123.175 119.914 -0.398 0.000 2.432 57 V HA 0.412 4.531 4.120 -0.001 0.000 0.271 57 V C -0.924 175.031 176.094 -0.231 0.000 1.046 57 V CA -1.277 60.645 62.300 -0.630 0.000 0.945 57 V CB 1.234 32.446 31.823 -1.018 0.000 0.992 57 V HN 0.283 nan 8.190 nan 0.000 0.471 58 P HA 0.003 nan 4.420 nan 0.000 0.267 58 P C 0.963 178.360 177.300 0.161 0.000 1.200 58 P CA 0.076 63.246 63.100 0.116 0.000 0.772 58 P CB 0.828 32.679 31.700 0.250 0.000 0.855 59 V N 1.581 121.549 119.914 0.089 0.000 3.078 59 V HA -0.210 3.910 4.120 -0.001 0.000 0.265 59 V C 2.324 178.462 176.094 0.072 0.000 1.122 59 V CA 1.396 63.738 62.300 0.070 0.000 1.141 59 V CB -1.556 30.284 31.823 0.029 0.000 0.735 59 V HN 0.591 nan 8.190 nan 0.000 0.498 60 R N -0.034 120.506 120.500 0.068 0.000 2.159 60 R HA -0.058 4.281 4.340 -0.001 0.000 0.237 60 R C 0.590 176.805 176.300 -0.141 0.000 1.131 60 R CA 0.928 56.991 56.100 -0.062 0.000 0.982 60 R CB -0.677 29.542 30.300 -0.135 0.000 0.868 60 R HN 0.479 nan 8.270 nan 0.000 0.453 61 F N 1.754 121.719 119.950 0.026 0.000 2.382 61 F HA 0.277 4.803 4.527 -0.001 0.000 0.331 61 F C 0.537 176.323 175.800 -0.023 0.000 1.121 61 F CA 0.107 58.121 58.000 0.023 0.000 1.183 61 F CB 1.518 40.585 39.000 0.112 0.000 1.207 61 F HN 0.143 nan 8.300 nan 0.000 0.555 62 S N 0.244 116.029 115.700 0.141 0.000 2.556 62 S HA 0.712 5.182 4.470 -0.001 0.000 0.280 62 S C -0.855 173.749 174.600 0.007 0.000 1.141 62 S CA -0.907 57.328 58.200 0.059 0.000 0.883 62 S CB 1.057 64.270 63.200 0.021 0.000 1.103 62 S HN 0.985 nan 8.310 nan 0.000 0.453 63 G N 0.678 109.502 108.800 0.041 0.000 2.454 63 G HA2 0.863 4.823 3.960 -0.001 0.000 0.329 63 G HA3 0.863 4.823 3.960 -0.001 0.000 0.329 63 G C -0.494 174.487 174.900 0.135 0.000 1.177 63 G CA -0.380 44.770 45.100 0.083 0.000 0.951 63 G HN 1.873 nan 8.290 nan 0.000 0.485 64 S N -1.559 114.267 115.700 0.211 0.000 2.656 64 S HA 0.880 5.350 4.470 -0.001 0.000 0.265 64 S C -0.080 174.646 174.600 0.211 0.000 1.132 64 S CA 0.157 58.459 58.200 0.170 0.000 0.819 64 S CB 1.191 64.436 63.200 0.075 0.000 1.119 64 S HN 2.689 nan 8.310 nan 0.000 0.476 65 G N -0.091 108.737 108.800 0.046 0.000 2.525 65 G HA2 0.449 4.408 3.960 -0.001 0.000 0.685 65 G HA3 0.449 4.408 3.960 -0.001 0.000 0.685 65 G C -0.455 174.212 174.900 -0.389 0.000 1.290 65 G CA 0.275 45.255 45.100 -0.199 0.000 0.915 65 G HN 2.487 nan 8.290 nan 0.000 0.548 66 S N -1.261 114.009 115.700 -0.716 0.000 2.587 66 S HA 0.959 5.428 4.470 -0.001 0.000 0.269 66 S C 1.160 175.465 174.600 -0.490 0.000 1.154 66 S CA 0.734 58.613 58.200 -0.535 0.000 0.824 66 S CB 1.279 64.367 63.200 -0.187 0.000 1.118 66 S HN 3.178 nan 8.310 nan 0.000 0.462 67 G N 1.746 110.450 108.800 -0.160 0.000 2.595 67 G HA2 -0.367 3.592 3.960 -0.001 0.000 0.297 67 G HA3 -0.367 3.592 3.960 -0.001 0.000 0.297 67 G C 1.005 175.902 174.900 -0.005 0.000 1.181 67 G CA 1.692 46.758 45.100 -0.057 0.000 0.963 67 G HN 2.142 nan 8.290 nan 0.000 0.541 68 T N -0.882 113.637 114.554 -0.059 0.000 3.044 68 T HA 0.436 4.785 4.350 -0.001 0.000 0.255 68 T C 1.354 176.045 174.700 -0.015 0.000 1.073 68 T CA 1.503 63.606 62.100 0.005 0.000 1.125 68 T CB -0.090 68.778 68.868 -0.001 0.000 0.908 68 T HN 1.839 nan 8.240 nan 0.000 0.480 69 S N 0.571 116.150 115.700 -0.201 0.000 2.451 69 S HA 0.700 5.170 4.470 -0.001 0.000 0.301 69 S C -1.424 172.903 174.600 -0.454 0.000 1.116 69 S CA -0.864 57.230 58.200 -0.178 0.000 1.093 69 S CB 0.716 63.838 63.200 -0.131 0.000 1.017 69 S HN 0.371 nan 8.310 nan 0.000 0.482 70 Y N 0.737 121.102 120.300 0.108 0.000 2.534 70 Y HA 0.614 5.164 4.550 -0.001 0.000 0.345 70 Y C 0.022 176.131 175.900 0.348 0.000 1.031 70 Y CA -0.652 57.569 58.100 0.201 0.000 1.022 70 Y CB 2.639 41.207 38.460 0.181 0.000 1.292 70 Y HN 0.975 nan 8.280 nan 0.000 0.459 71 S N 2.679 118.685 115.700 0.510 0.000 2.541 71 S HA 0.774 5.243 4.470 -0.001 0.000 0.280 71 S C -1.715 172.916 174.600 0.051 0.000 1.112 71 S CA -0.853 57.528 58.200 0.301 0.000 0.925 71 S CB 1.838 65.105 63.200 0.111 0.000 1.067 71 S HN 0.771 nan 8.310 nan 0.000 0.479 72 L N 1.948 122.886 121.223 -0.475 0.000 2.317 72 L HA 0.811 5.151 4.340 -0.001 0.000 0.281 72 L C -1.167 175.480 176.870 -0.371 0.000 1.024 72 L CA -0.017 54.360 54.840 -0.771 0.000 0.810 72 L CB 1.972 43.054 42.059 -1.629 0.000 1.240 72 L HN 0.896 nan 8.230 nan 0.000 0.427 73 T N 6.127 120.541 114.554 -0.234 0.000 2.949 73 T HA 0.481 4.830 4.350 -0.001 0.000 0.300 73 T C -0.364 174.210 174.700 -0.209 0.000 0.988 73 T CA -0.200 61.790 62.100 -0.184 0.000 0.993 73 T CB 0.875 69.673 68.868 -0.116 0.000 0.984 73 T HN 0.421 nan 8.240 nan 0.000 0.442 74 I N 3.380 123.762 120.570 -0.313 0.000 2.287 74 I HA 0.312 4.481 4.170 -0.001 0.000 0.290 74 I C 0.387 176.334 176.117 -0.282 0.000 1.069 74 I CA -0.717 60.308 61.300 -0.459 0.000 1.237 74 I CB 0.294 37.919 38.000 -0.624 0.000 1.418 74 I HN 0.430 nan 8.210 nan 0.000 0.481 75 N N 4.954 123.525 118.700 -0.214 0.000 2.401 75 N HA 0.150 4.890 4.740 -0.001 0.000 0.255 75 N C -0.679 174.754 175.510 -0.129 0.000 1.110 75 N CA 0.370 53.337 53.050 -0.138 0.000 0.949 75 N CB 0.362 38.794 38.487 -0.092 0.000 1.110 75 N HN 0.602 nan 8.380 nan 0.000 0.490 76 T N 2.441 116.927 114.554 -0.113 0.000 1.726 76 T HA -0.238 4.112 4.350 -0.001 0.000 0.622 76 T C 0.101 174.718 174.700 -0.138 0.000 0.932 76 T CA 0.292 62.332 62.100 -0.101 0.000 3.307 76 T CB -0.863 67.963 68.868 -0.072 0.000 1.917 76 T HN 0.552 nan 8.240 nan 0.000 0.408 77 M N 2.782 122.296 119.600 -0.143 0.000 2.245 77 M HA 0.152 4.632 4.480 -0.001 0.000 0.330 77 M C 0.472 176.714 176.300 -0.098 0.000 1.098 77 M CA 0.572 55.778 55.300 -0.157 0.000 1.172 77 M CB 0.428 32.948 32.600 -0.133 0.000 1.467 77 M HN 0.510 nan 8.290 nan 0.000 0.454 78 E N 1.791 121.947 120.200 -0.074 0.000 2.320 78 E HA 0.406 4.756 4.350 -0.001 0.000 0.264 78 E C 0.026 176.619 176.600 -0.012 0.000 0.923 78 E CA -0.344 56.040 56.400 -0.028 0.000 0.796 78 E CB 1.635 31.338 29.700 0.005 0.000 1.262 78 E HN 0.764 nan 8.360 nan 0.000 0.428 79 A N 0.924 123.735 122.820 -0.016 0.000 2.119 79 A HA -0.142 4.177 4.320 -0.001 0.000 0.217 79 A C 1.274 178.856 177.584 -0.004 0.000 1.153 79 A CA 1.186 53.208 52.037 -0.026 0.000 0.692 79 A CB -0.515 18.453 19.000 -0.053 0.000 0.799 79 A HN 0.596 nan 8.150 nan 0.000 0.458 80 E N -0.407 119.810 120.200 0.028 0.000 2.365 80 E HA 0.010 4.359 4.350 -0.001 0.000 0.188 80 E C -0.486 176.173 176.600 0.097 0.000 1.102 80 E CA 0.246 56.676 56.400 0.050 0.000 0.927 80 E CB -0.038 29.703 29.700 0.067 0.000 1.073 80 E HN 0.363 nan 8.360 nan 0.000 0.467 81 D N 1.128 121.592 120.400 0.108 0.000 2.395 81 D HA 0.110 4.750 4.640 -0.001 0.000 0.213 81 D C 0.051 176.456 176.300 0.175 0.000 1.110 81 D CA -0.069 54.053 54.000 0.203 0.000 0.835 81 D CB 0.764 41.697 40.800 0.221 0.000 0.965 81 D HN 0.292 nan 8.370 nan 0.000 0.505 82 A N 1.161 124.023 122.820 0.070 0.000 2.639 82 A HA 0.493 4.813 4.320 -0.001 0.000 0.295 82 A C 0.457 178.039 177.584 -0.003 0.000 1.443 82 A CA 0.210 52.275 52.037 0.046 0.000 1.117 82 A CB -0.352 18.644 19.000 -0.006 0.000 1.098 82 A HN 0.186 nan 8.150 nan 0.000 0.552 83 A N 2.189 125.022 122.820 0.021 0.000 2.533 83 A HA 0.899 5.218 4.320 -0.001 0.000 0.293 83 A C -0.131 177.373 177.584 -0.134 0.000 1.228 83 A CA -0.464 51.452 52.037 -0.200 0.000 0.689 83 A CB 0.750 19.391 19.000 -0.599 0.000 1.303 83 A HN 0.728 nan 8.150 nan 0.000 0.444 84 T N 0.659 115.029 114.554 -0.307 0.000 2.779 84 T HA 0.600 4.949 4.350 -0.001 0.000 0.280 84 T C -1.478 172.886 174.700 -0.560 0.000 0.987 84 T CA 0.094 62.019 62.100 -0.293 0.000 0.966 84 T CB 0.443 69.100 68.868 -0.352 0.000 0.933 84 T HN 0.331 nan 8.240 nan 0.000 0.442 85 Y N 1.772 121.862 120.300 -0.350 0.000 2.331 85 Y HA 0.462 5.012 4.550 -0.001 0.000 0.338 85 Y C -0.365 175.485 175.900 -0.082 0.000 0.976 85 Y CA -1.405 56.610 58.100 -0.143 0.000 1.137 85 Y CB 0.734 39.230 38.460 0.061 0.000 1.172 85 Y HN 0.611 nan 8.280 nan 0.000 0.478 86 Y N 2.268 122.820 120.300 0.420 0.000 2.341 86 Y HA 0.473 5.023 4.550 -0.001 0.000 0.337 86 Y C 0.476 176.610 175.900 0.390 0.000 1.014 86 Y CA -1.229 57.082 58.100 0.352 0.000 1.111 86 Y CB 1.016 39.607 38.460 0.218 0.000 1.194 86 Y HN 0.702 nan 8.280 nan 0.000 0.462 87 c N 2.857 121.592 118.600 0.225 0.000 2.398 87 c HA 0.748 5.318 4.570 -0.001 0.000 0.364 87 c C -0.489 173.581 174.090 -0.034 0.000 1.219 87 c CA -0.533 55.623 56.329 -0.288 0.000 2.312 87 c CB 1.167 43.096 42.510 -0.968 0.000 2.428 87 c HN 0.876 nan 8.230 nan 0.000 0.564 88 Q N 2.028 121.743 119.800 -0.141 0.000 2.320 88 Q HA 0.467 4.806 4.340 -0.001 0.000 0.272 88 Q C -1.583 174.240 176.000 -0.295 0.000 1.023 88 Q CA -0.007 55.649 55.803 -0.245 0.000 0.855 88 Q CB 2.362 30.915 28.738 -0.308 0.000 1.367 88 Q HN 1.031 nan 8.270 nan 0.000 0.406 89 Q N 2.015 121.618 119.800 -0.329 0.000 2.351 89 Q HA 0.578 4.917 4.340 -0.001 0.000 0.273 89 Q C -0.928 175.007 176.000 -0.108 0.000 1.077 89 Q CA -0.486 55.162 55.803 -0.260 0.000 0.843 89 Q CB 1.596 30.196 28.738 -0.230 0.000 1.367 89 Q HN 0.701 nan 8.270 nan 0.000 0.449 90 W N 1.728 122.929 121.300 -0.166 0.000 1.327 90 W HA 0.237 4.897 4.660 -0.001 0.000 0.236 90 W C 0.174 176.686 176.519 -0.011 0.000 0.833 90 W CA 0.018 57.326 57.345 -0.062 0.000 1.639 90 W CB 0.538 30.006 29.460 0.012 0.000 0.932 90 W HN 0.935 nan 8.180 nan 0.000 0.428 91 S N -0.175 115.646 115.700 0.203 0.000 2.489 91 S HA 0.086 4.555 4.470 -0.001 0.000 0.228 91 S C 0.536 175.237 174.600 0.169 0.000 0.995 91 S CA 0.674 58.970 58.200 0.160 0.000 0.934 91 S CB 0.042 63.303 63.200 0.102 0.000 0.771 91 S HN -0.028 nan 8.310 nan 0.000 0.522 92 S N 1.117 116.918 115.700 0.168 0.000 2.779 92 S HA 0.354 4.823 4.470 -0.001 0.000 0.293 92 S C -0.940 173.746 174.600 0.144 0.000 1.150 92 S CA -0.753 57.532 58.200 0.142 0.000 1.057 92 S CB 0.903 64.138 63.200 0.059 0.000 1.021 92 S HN 0.603 nan 8.310 nan 0.000 0.485 93 H N 4.471 123.635 119.070 0.156 0.000 2.732 93 H HA 0.422 4.977 4.556 -0.001 0.000 0.351 93 H C -1.976 173.351 175.328 -0.003 0.000 1.090 93 H CA -0.610 55.504 56.048 0.110 0.000 1.431 93 H CB 0.560 30.494 29.762 0.288 0.000 1.447 93 H HN 0.318 nan 8.280 nan 0.000 0.582 94 P HA 0.080 nan 4.420 nan 0.000 0.276 94 P C -0.911 175.914 177.300 -0.792 0.000 1.244 94 P CA -0.846 61.566 63.100 -1.146 0.000 0.801 94 P CB 1.003 32.200 31.700 -0.838 0.000 1.006 95 Q N 1.083 120.161 119.800 -1.204 0.000 2.474 95 Q HA 0.250 4.589 4.340 -0.001 0.000 0.256 95 Q C -0.646 174.942 176.000 -0.686 0.000 1.048 95 Q CA 0.318 55.494 55.803 -1.045 0.000 0.922 95 Q CB -0.605 27.205 28.738 -1.546 0.000 1.288 95 Q HN 0.575 nan 8.270 nan 0.000 0.484 96 T N -0.708 113.500 114.554 -0.576 0.000 2.993 96 T HA 0.645 4.994 4.350 -0.001 0.000 0.312 96 T C -0.581 173.860 174.700 -0.433 0.000 1.115 96 T CA -0.705 61.155 62.100 -0.401 0.000 1.027 96 T CB 0.502 69.228 68.868 -0.236 0.000 1.116 96 T HN 0.385 nan 8.240 nan 0.000 0.464 97 F N 0.880 120.728 119.950 -0.169 0.000 2.411 97 F HA 0.716 5.243 4.527 -0.001 0.000 0.324 97 F C 1.501 177.260 175.800 -0.069 0.000 1.086 97 F CA -0.186 57.738 58.000 -0.127 0.000 1.028 97 F CB 0.859 39.750 39.000 -0.182 0.000 1.284 97 F HN 0.959 nan 8.300 nan 0.000 0.501 98 G N -0.342 108.591 108.800 0.223 0.000 2.535 98 G HA2 0.403 4.362 3.960 -0.001 0.000 0.282 98 G HA3 0.403 4.362 3.960 -0.001 0.000 0.282 98 G C 0.854 175.897 174.900 0.237 0.000 1.350 98 G CA -0.233 44.974 45.100 0.179 0.000 1.039 98 G HN 0.855 nan 8.290 nan 0.000 0.509 99 G N -1.993 106.938 108.800 0.219 0.000 2.662 99 G HA2 0.502 4.461 3.960 -0.001 0.000 0.212 99 G HA3 0.502 4.461 3.960 -0.001 0.000 0.212 99 G C 0.796 175.895 174.900 0.330 0.000 1.141 99 G CA 0.942 46.172 45.100 0.218 0.000 0.797 99 G HN 1.920 nan 8.290 nan 0.000 0.531 100 G N -1.938 107.039 108.800 0.295 0.000 2.406 100 G HA2 0.321 4.281 3.960 -0.001 0.000 0.680 100 G HA3 0.321 4.281 3.960 -0.001 0.000 0.680 100 G C -0.857 174.090 174.900 0.079 0.000 1.338 100 G CA -0.304 44.840 45.100 0.072 0.000 0.941 100 G HN 0.586 nan 8.290 nan 0.000 0.633 101 T N 0.784 115.362 114.554 0.040 0.000 3.089 101 T HA 0.383 4.732 4.350 -0.001 0.000 0.340 101 T C 0.011 174.759 174.700 0.081 0.000 1.008 101 T CA -0.610 61.541 62.100 0.086 0.000 1.096 101 T CB 1.183 70.126 68.868 0.124 0.000 1.024 101 T HN 0.716 nan 8.240 nan 0.000 0.477 102 K N 3.495 123.924 120.400 0.048 0.000 2.336 102 K HA 0.317 4.636 4.320 -0.001 0.000 0.290 102 K C -0.215 176.429 176.600 0.075 0.000 1.067 102 K CA -0.594 55.725 56.287 0.053 0.000 0.962 102 K CB 0.084 32.607 32.500 0.038 0.000 1.008 102 K HN 0.345 nan 8.250 nan 0.000 0.467 103 L N 4.745 126.037 121.223 0.116 0.000 2.281 103 L HA 0.215 4.554 4.340 -0.001 0.000 0.285 103 L C -0.680 176.237 176.870 0.077 0.000 1.074 103 L CA 0.545 55.433 54.840 0.079 0.000 0.817 103 L CB 0.729 42.831 42.059 0.072 0.000 1.168 103 L HN 0.646 nan 8.230 nan 0.000 0.434 104 E N 5.442 125.681 120.200 0.065 0.000 2.207 104 E HA 0.449 4.798 4.350 -0.001 0.000 0.270 104 E C -1.010 175.632 176.600 0.070 0.000 0.927 104 E CA -0.904 55.548 56.400 0.086 0.000 0.799 104 E CB 2.105 31.878 29.700 0.123 0.000 1.172 104 E HN 0.420 nan 8.360 nan 0.000 0.404 105 I N 3.116 123.723 120.570 0.061 0.000 2.336 105 I HA 0.267 4.437 4.170 -0.001 0.000 0.292 105 I C -0.066 176.066 176.117 0.025 0.000 0.991 105 I CA -0.597 60.710 61.300 0.011 0.000 1.227 105 I CB 0.515 38.485 38.000 -0.050 0.000 1.366 105 I HN 0.393 nan 8.210 nan 0.000 0.466 106 L N 7.296 128.531 121.223 0.019 0.000 2.290 106 L HA 0.500 4.839 4.340 -0.001 0.000 0.284 106 L C 0.483 177.259 176.870 -0.156 0.000 1.078 106 L CA -0.405 54.454 54.840 0.032 0.000 0.815 106 L CB 0.530 42.647 42.059 0.097 0.000 1.162 106 L HN 0.717 nan 8.230 nan 0.000 0.435 107 R N 2.761 122.993 120.500 -0.447 0.000 2.885 107 R HA 0.904 5.243 4.340 -0.001 0.000 0.260 107 R C -0.711 175.425 176.300 -0.273 0.000 1.107 107 R CA -0.908 54.951 56.100 -0.402 0.000 0.978 107 R CB 0.961 30.958 30.300 -0.506 0.000 1.227 107 R HN 0.452 nan 8.270 nan 0.000 0.473 108 A N 0.440 123.189 122.820 -0.119 0.000 2.346 108 A HA 0.192 4.512 4.320 -0.001 0.000 0.255 108 A C -0.444 177.235 177.584 0.159 0.000 1.113 108 A CA -0.275 51.785 52.037 0.037 0.000 0.798 108 A CB -0.139 18.878 19.000 0.029 0.000 1.073 108 A HN 0.720 nan 8.150 nan 0.000 0.502 109 D N -0.298 120.240 120.400 0.229 0.000 2.357 109 D HA 0.461 5.100 4.640 -0.001 0.000 0.242 109 D C -0.143 176.317 176.300 0.266 0.000 1.153 109 D CA 1.235 55.426 54.000 0.318 0.000 0.918 109 D CB 1.133 42.071 40.800 0.229 0.000 1.181 109 D HN 0.729 nan 8.370 nan 0.000 0.435 110 A N 0.744 123.765 122.820 0.336 0.000 2.547 110 A HA 0.560 4.879 4.320 -0.001 0.000 0.279 110 A C -0.428 177.294 177.584 0.230 0.000 1.088 110 A CA -0.687 51.494 52.037 0.241 0.000 0.796 110 A CB 0.963 20.087 19.000 0.207 0.000 1.308 110 A HN 0.527 nan 8.150 nan 0.000 0.415 111 A N 4.646 127.564 122.820 0.164 0.000 2.488 111 A HA 0.648 4.968 4.320 -0.001 0.000 0.249 111 A C -2.015 175.600 177.584 0.052 0.000 1.083 111 A CA -0.956 51.136 52.037 0.092 0.000 0.768 111 A CB -0.411 18.651 19.000 0.103 0.000 1.017 111 A HN 0.577 nan 8.150 nan 0.000 0.496 112 P HA 0.168 nan 4.420 nan 0.000 0.271 112 P C -0.444 176.900 177.300 0.073 0.000 1.218 112 P CA 0.103 63.252 63.100 0.081 0.000 0.780 112 P CB 0.600 32.230 31.700 -0.117 0.000 0.901 113 T N 2.051 116.676 114.554 0.120 0.000 2.753 113 T HA 0.288 4.637 4.350 -0.001 0.000 0.297 113 T C 0.123 174.891 174.700 0.114 0.000 0.981 113 T CA -0.362 61.794 62.100 0.094 0.000 0.956 113 T CB 0.249 69.169 68.868 0.087 0.000 0.936 113 T HN 0.075 nan 8.240 nan 0.000 0.463 114 V N 3.811 123.769 119.914 0.074 0.000 2.465 114 V HA 0.496 4.615 4.120 -0.001 0.000 0.279 114 V C 0.212 176.352 176.094 0.077 0.000 1.045 114 V CA -0.553 61.789 62.300 0.070 0.000 0.938 114 V CB 1.363 33.185 31.823 -0.002 0.000 0.986 114 V HN 0.915 nan 8.190 nan 0.000 0.467 115 S N 5.217 121.005 115.700 0.147 0.000 2.647 115 S HA 0.629 5.098 4.470 -0.001 0.000 0.300 115 S C -0.633 173.967 174.600 -0.000 0.000 1.129 115 S CA -0.370 57.887 58.200 0.095 0.000 1.029 115 S CB 1.658 65.096 63.200 0.397 0.000 1.007 115 S HN 0.601 nan 8.310 nan 0.000 0.484 116 I N 2.994 123.394 120.570 -0.283 0.000 2.437 116 I HA 0.663 4.833 4.170 -0.001 0.000 0.298 116 I C -1.686 174.056 176.117 -0.626 0.000 0.984 116 I CA -0.632 60.523 61.300 -0.241 0.000 1.214 116 I CB 0.475 38.418 38.000 -0.095 0.000 1.365 116 I HN 0.530 nan 8.210 nan 0.000 0.469 117 F N 7.305 127.124 119.950 -0.218 0.000 2.562 117 F HA 0.538 5.064 4.527 -0.001 0.000 0.319 117 F C -2.338 173.185 175.800 -0.462 0.000 1.154 117 F CA -1.933 55.890 58.000 -0.295 0.000 0.931 117 F CB 1.445 40.301 39.000 -0.240 0.000 1.198 117 F HN 0.303 nan 8.300 nan 0.000 0.444 118 P HA 0.283 nan 4.420 nan 0.000 0.277 118 P C -2.608 174.513 177.300 -0.298 0.000 1.240 118 P CA -1.541 61.170 63.100 -0.648 0.000 0.798 118 P CB 0.155 31.465 31.700 -0.650 0.000 0.979 119 P HA -0.001 nan 4.420 nan 0.000 0.262 119 P C 0.080 177.265 177.300 -0.191 0.000 1.182 119 P CA 0.314 63.230 63.100 -0.307 0.000 0.761 119 P CB 0.037 31.419 31.700 -0.531 0.000 0.795 120 S N 1.230 116.850 115.700 -0.134 0.000 2.585 120 S HA 0.074 4.543 4.470 -0.001 0.000 0.273 120 S C 1.300 175.859 174.600 -0.069 0.000 1.339 120 S CA 0.073 58.227 58.200 -0.076 0.000 1.028 120 S CB 0.385 63.549 63.200 -0.059 0.000 0.906 120 S HN 0.452 nan 8.310 nan 0.000 0.528 121 S N 0.837 116.517 115.700 -0.033 0.000 2.474 121 S HA -0.078 4.391 4.470 -0.001 0.000 0.235 121 S C 1.213 175.800 174.600 -0.023 0.000 0.997 121 S CA 0.773 58.963 58.200 -0.018 0.000 0.949 121 S CB -0.563 62.641 63.200 0.006 0.000 0.766 121 S HN 0.799 nan 8.310 nan 0.000 0.517 122 E N 1.744 121.926 120.200 -0.029 0.000 2.047 122 E HA -0.103 4.247 4.350 -0.001 0.000 0.191 122 E C 2.197 178.772 176.600 -0.041 0.000 0.987 122 E CA 1.160 57.542 56.400 -0.030 0.000 0.799 122 E CB -0.306 29.377 29.700 -0.029 0.000 0.752 122 E HN 0.627 nan 8.360 nan 0.000 0.449 123 Q N 0.050 119.813 119.800 -0.062 0.000 2.224 123 Q HA -0.094 4.245 4.340 -0.001 0.000 0.203 123 Q C 1.904 177.857 176.000 -0.078 0.000 0.970 123 Q CA 0.686 56.443 55.803 -0.078 0.000 0.865 123 Q CB 0.075 28.746 28.738 -0.110 0.000 0.922 123 Q HN 0.316 nan 8.270 nan 0.000 0.445 124 L N -0.312 120.868 121.223 -0.073 0.000 2.217 124 L HA -0.081 4.259 4.340 -0.001 0.000 0.211 124 L C 1.789 178.647 176.870 -0.021 0.000 1.107 124 L CA 1.114 55.924 54.840 -0.051 0.000 0.783 124 L CB -0.138 41.902 42.059 -0.032 0.000 0.919 124 L HN 0.118 nan 8.230 nan 0.000 0.442 125 T N -2.137 112.406 114.554 -0.019 0.000 3.284 125 T HA 0.031 4.381 4.350 -0.001 0.000 0.252 125 T C 1.456 176.147 174.700 -0.015 0.000 1.144 125 T CA 0.492 62.585 62.100 -0.011 0.000 1.021 125 T CB 0.030 68.893 68.868 -0.008 0.000 0.984 125 T HN 0.200 nan 8.240 nan 0.000 0.545 126 S N -0.150 115.536 115.700 -0.024 0.000 2.559 126 S HA 0.476 4.945 4.470 -0.001 0.000 0.226 126 S C 1.920 176.506 174.600 -0.023 0.000 1.030 126 S CA 0.058 58.243 58.200 -0.025 0.000 0.956 126 S CB 0.681 63.860 63.200 -0.035 0.000 0.900 126 S HN 0.644 nan 8.310 nan 0.000 0.510 127 G N 1.456 110.244 108.800 -0.021 0.000 2.299 127 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.237 127 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.237 127 G C 0.435 175.321 174.900 -0.023 0.000 1.027 127 G CA -0.197 44.896 45.100 -0.013 0.000 0.619 127 G HN 0.854 nan 8.290 nan 0.000 0.513 128 G N -0.210 108.563 108.800 -0.045 0.000 2.562 128 G HA2 0.734 4.694 3.960 -0.001 0.000 0.275 128 G HA3 0.734 4.694 3.960 -0.001 0.000 0.275 128 G C -0.075 174.758 174.900 -0.112 0.000 1.196 128 G CA 0.396 45.456 45.100 -0.066 0.000 0.908 128 G HN 1.753 nan 8.290 nan 0.000 0.524 129 A N 0.040 122.772 122.820 -0.146 0.000 2.497 129 A HA 0.643 4.962 4.320 -0.001 0.000 0.280 129 A C -0.448 176.981 177.584 -0.258 0.000 1.065 129 A CA -0.438 51.438 52.037 -0.267 0.000 0.781 129 A CB 1.174 19.985 19.000 -0.315 0.000 1.289 129 A HN 0.763 nan 8.150 nan 0.000 0.415 130 S N 1.124 116.658 115.700 -0.277 0.000 2.552 130 S HA 0.539 5.008 4.470 -0.001 0.000 0.314 130 S C -0.360 174.078 174.600 -0.269 0.000 1.099 130 S CA -0.497 57.552 58.200 -0.251 0.000 1.070 130 S CB 1.526 64.607 63.200 -0.198 0.000 0.998 130 S HN 0.666 nan 8.310 nan 0.000 0.474 131 V N 4.447 124.198 119.914 -0.271 0.000 2.364 131 V HA 0.355 4.474 4.120 -0.001 0.000 0.272 131 V C -0.121 175.935 176.094 -0.063 0.000 1.036 131 V CA -0.527 61.673 62.300 -0.167 0.000 0.880 131 V CB 1.167 32.955 31.823 -0.057 0.000 0.991 131 V HN 0.684 nan 8.190 nan 0.000 0.460 132 V N 4.243 124.133 119.914 -0.039 0.000 2.472 132 V HA 0.411 4.530 4.120 -0.001 0.000 0.290 132 V C -0.017 176.079 176.094 0.003 0.000 1.037 132 V CA -0.482 61.752 62.300 -0.110 0.000 0.908 132 V CB 1.642 33.223 31.823 -0.403 0.000 0.985 132 V HN 0.956 nan 8.190 nan 0.000 0.454 133 c N 6.652 125.251 118.600 -0.002 0.000 2.455 133 c HA 0.630 5.199 4.570 -0.001 0.000 0.321 133 c C -0.464 173.606 174.090 -0.033 0.000 1.102 133 c CA -0.807 55.533 56.329 0.019 0.000 1.413 133 c CB -0.885 41.634 42.510 0.014 0.000 1.952 133 c HN 0.666 nan 8.230 nan 0.000 0.428 134 F N 5.617 125.692 119.950 0.208 0.000 2.429 134 F HA 0.555 5.081 4.527 -0.001 0.000 0.348 134 F C 0.508 176.378 175.800 0.117 0.000 1.109 134 F CA -0.528 57.554 58.000 0.137 0.000 1.232 134 F CB 0.728 39.814 39.000 0.144 0.000 1.157 134 F HN 0.379 nan 8.300 nan 0.000 0.564 135 L N 3.190 124.614 121.223 0.335 0.000 2.427 135 L HA 0.497 4.836 4.340 -0.001 0.000 0.264 135 L C -1.014 176.089 176.870 0.388 0.000 0.989 135 L CA -0.603 54.401 54.840 0.273 0.000 0.865 135 L CB 1.067 43.214 42.059 0.147 0.000 1.209 135 L HN 0.550 nan 8.230 nan 0.000 0.430 136 N N 3.236 122.106 118.700 0.284 0.000 2.362 136 N HA 0.412 5.152 4.740 -0.001 0.000 0.298 136 N C -0.789 174.815 175.510 0.156 0.000 1.048 136 N CA -0.894 52.260 53.050 0.173 0.000 0.858 136 N CB 1.049 39.578 38.487 0.069 0.000 1.218 136 N HN 0.557 nan 8.380 nan 0.000 0.488 137 N N 1.620 120.327 118.700 0.011 0.000 2.573 137 N HA -0.173 4.567 4.740 -0.001 0.000 0.275 137 N C -1.623 173.945 175.510 0.096 0.000 1.208 137 N CA 0.841 53.880 53.050 -0.017 0.000 0.688 137 N CB -1.078 37.417 38.487 0.013 0.000 0.882 137 N HN 0.439 nan 8.380 nan 0.000 0.548 138 F N -0.595 119.411 119.950 0.093 0.000 2.576 138 F HA 0.782 5.309 4.527 -0.001 0.000 0.313 138 F C -0.846 175.130 175.800 0.292 0.000 1.078 138 F CA -1.309 56.720 58.000 0.049 0.000 0.921 138 F CB 1.357 40.206 39.000 -0.252 0.000 1.232 138 F HN 0.090 nan 8.300 nan 0.000 0.459 139 Y N 2.894 123.446 120.300 0.419 0.000 2.433 139 Y HA 0.660 5.209 4.550 -0.001 0.000 0.337 139 Y C -2.957 173.252 175.900 0.516 0.000 1.026 139 Y CA -2.368 56.007 58.100 0.458 0.000 1.037 139 Y CB 2.768 41.386 38.460 0.263 0.000 1.245 139 Y HN 0.458 nan 8.280 nan 0.000 0.443 140 P HA 0.192 nan 4.420 nan 0.000 0.289 140 P C -0.226 177.092 177.300 0.030 0.000 1.299 140 P CA -0.227 62.450 63.100 -0.704 0.000 0.766 140 P CB 0.832 32.150 31.700 -0.636 0.000 1.226 141 K N -0.624 119.628 120.400 -0.247 0.000 2.148 141 K HA -0.034 4.286 4.320 -0.001 0.000 0.204 141 K C -0.239 176.383 176.600 0.037 0.000 1.050 141 K CA 1.131 57.180 56.287 -0.398 0.000 0.942 141 K CB -0.718 31.154 32.500 -1.046 0.000 0.724 141 K HN 0.327 nan 8.250 nan 0.000 0.446 142 D N 1.912 122.295 120.400 -0.027 0.000 2.401 142 D HA 0.150 4.789 4.640 -0.001 0.000 0.254 142 D C -0.323 176.034 176.300 0.095 0.000 1.192 142 D CA 0.417 54.416 54.000 -0.001 0.000 0.885 142 D CB 1.116 41.873 40.800 -0.071 0.000 1.147 142 D HN 0.213 nan 8.370 nan 0.000 0.478 143 I N 1.612 122.258 120.570 0.127 0.000 2.827 143 I HA 0.167 4.336 4.170 -0.001 0.000 0.298 143 I C -1.240 174.931 176.117 0.089 0.000 1.235 143 I CA -0.769 60.562 61.300 0.052 0.000 1.021 143 I CB 2.191 40.057 38.000 -0.223 0.000 1.259 143 I HN 0.134 nan 8.210 nan 0.000 0.427 144 N N 5.610 124.326 118.700 0.027 0.000 2.443 144 N HA 0.361 5.101 4.740 -0.001 0.000 0.269 144 N C -1.168 174.345 175.510 0.005 0.000 0.985 144 N CA -0.348 52.728 53.050 0.043 0.000 0.921 144 N CB 2.795 41.297 38.487 0.024 0.000 1.195 144 N HN 0.207 nan 8.380 nan 0.000 0.492 145 V N 2.356 122.290 119.914 0.033 0.000 2.863 145 V HA 0.461 4.580 4.120 -0.001 0.000 0.307 145 V C -0.359 175.734 176.094 -0.002 0.000 1.061 145 V CA -0.077 62.213 62.300 -0.017 0.000 1.024 145 V CB 1.617 33.457 31.823 0.028 0.000 1.049 145 V HN 0.629 nan 8.190 nan 0.000 0.471 146 K N 3.381 123.709 120.400 -0.119 0.000 2.557 146 K HA 0.382 4.702 4.320 -0.001 0.000 0.257 146 K C -2.408 174.065 176.600 -0.212 0.000 0.933 146 K CA -0.543 55.707 56.287 -0.062 0.000 0.820 146 K CB 1.615 34.078 32.500 -0.062 0.000 1.330 146 K HN 0.676 nan 8.250 nan 0.000 0.432 147 W N 3.385 124.698 121.300 0.021 0.000 2.619 147 W HA 0.441 5.101 4.660 -0.001 0.000 0.327 147 W C -0.563 175.970 176.519 0.022 0.000 1.027 147 W CA -0.564 56.802 57.345 0.035 0.000 1.233 147 W CB 1.851 31.337 29.460 0.045 0.000 1.370 147 W HN 0.207 nan 8.180 nan 0.000 0.453 148 K N 5.046 125.580 120.400 0.224 0.000 2.579 148 K HA 0.393 4.712 4.320 -0.001 0.000 0.225 148 K C -0.594 176.040 176.600 0.057 0.000 0.992 148 K CA -0.547 55.802 56.287 0.103 0.000 1.018 148 K CB 1.016 33.532 32.500 0.027 0.000 1.249 148 K HN 0.402 nan 8.250 nan 0.000 0.489 149 I N 3.336 123.905 120.570 -0.002 0.000 2.436 149 I HA -0.034 4.135 4.170 -0.001 0.000 0.289 149 I C -0.092 175.893 176.117 -0.220 0.000 1.083 149 I CA 0.054 61.197 61.300 -0.262 0.000 1.372 149 I CB 0.332 38.093 38.000 -0.398 0.000 1.408 149 I HN 0.613 nan 8.210 nan 0.000 0.516 150 D N 5.747 125.988 120.400 -0.265 0.000 2.751 150 D HA -0.216 4.423 4.640 -0.001 0.000 0.233 150 D C 1.133 177.385 176.300 -0.080 0.000 1.149 150 D CA 1.461 55.373 54.000 -0.147 0.000 0.682 150 D CB -1.046 39.716 40.800 -0.063 0.000 1.068 150 D HN 1.111 nan 8.370 nan 0.000 0.429 151 G N -1.063 107.695 108.800 -0.071 0.000 2.498 151 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.229 151 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.229 151 G C 0.492 175.380 174.900 -0.021 0.000 1.156 151 G CA 0.563 45.640 45.100 -0.039 0.000 0.680 151 G HN 0.819 nan 8.290 nan 0.000 0.512 152 S N 1.405 117.093 115.700 -0.020 0.000 2.533 152 S HA 0.409 4.878 4.470 -0.001 0.000 0.282 152 S C 0.439 175.045 174.600 0.009 0.000 1.304 152 S CA 0.347 58.545 58.200 -0.003 0.000 1.063 152 S CB 0.843 64.046 63.200 0.005 0.000 0.881 152 S HN 0.532 nan 8.310 nan 0.000 0.493 153 E N 2.102 122.317 120.200 0.024 0.000 2.392 153 E HA 0.171 4.520 4.350 -0.001 0.000 0.264 153 E C -0.182 176.451 176.600 0.056 0.000 1.024 153 E CA -0.175 56.256 56.400 0.051 0.000 0.903 153 E CB 0.493 30.220 29.700 0.046 0.000 0.963 153 E HN 0.384 nan 8.360 nan 0.000 0.432 154 R N 2.272 122.832 120.500 0.099 0.000 2.561 154 R HA 0.217 4.556 4.340 -0.001 0.000 0.297 154 R C -0.888 175.466 176.300 0.090 0.000 0.969 154 R CA -0.144 56.002 56.100 0.076 0.000 0.879 154 R CB 1.159 31.498 30.300 0.067 0.000 1.178 154 R HN 0.603 nan 8.270 nan 0.000 0.445 155 Q N 2.075 121.900 119.800 0.042 0.000 1.983 155 Q HA 0.232 4.571 4.340 -0.001 0.000 0.204 155 Q C -0.590 175.412 176.000 0.003 0.000 0.789 155 Q CA -0.113 55.712 55.803 0.037 0.000 1.007 155 Q CB 0.813 29.583 28.738 0.054 0.000 1.229 155 Q HN 0.557 nan 8.270 nan 0.000 0.431 156 N N 1.077 119.767 118.700 -0.016 0.000 2.652 156 N HA 0.223 4.963 4.740 -0.001 0.000 0.259 156 N C 0.116 175.602 175.510 -0.040 0.000 1.240 156 N CA 0.600 53.638 53.050 -0.020 0.000 0.951 156 N CB 0.671 39.149 38.487 -0.016 0.000 1.281 156 N HN 0.366 nan 8.380 nan 0.000 0.507 157 G N -1.134 107.638 108.800 -0.046 0.000 2.468 157 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.143 157 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.143 157 G C -0.307 174.527 174.900 -0.109 0.000 1.065 157 G CA -0.669 44.395 45.100 -0.059 0.000 0.776 157 G HN 0.169 nan 8.290 nan 0.000 0.486 158 V N 0.462 120.304 119.914 -0.120 0.000 2.881 158 V HA 0.625 4.744 4.120 -0.001 0.000 0.303 158 V C 0.978 177.018 176.094 -0.089 0.000 1.070 158 V CA -0.145 62.048 62.300 -0.178 0.000 1.074 158 V CB 1.637 33.369 31.823 -0.152 0.000 1.012 158 V HN 0.408 nan 8.190 nan 0.000 0.482 159 L N 3.408 124.572 121.223 -0.100 0.000 2.381 159 L HA 0.535 4.874 4.340 -0.001 0.000 0.274 159 L C -0.514 176.306 176.870 -0.083 0.000 0.988 159 L CA -0.512 54.292 54.840 -0.059 0.000 0.824 159 L CB 1.814 43.837 42.059 -0.060 0.000 1.263 159 L HN 0.567 nan 8.230 nan 0.000 0.410 160 N N 1.316 119.950 118.700 -0.110 0.000 2.443 160 N HA 0.531 5.271 4.740 -0.001 0.000 0.295 160 N C -1.044 174.177 175.510 -0.481 0.000 1.076 160 N CA -0.295 52.529 53.050 -0.377 0.000 0.919 160 N CB 2.220 40.395 38.487 -0.519 0.000 1.176 160 N HN 0.399 nan 8.380 nan 0.000 0.487 161 S N 1.256 116.578 115.700 -0.630 0.000 2.614 161 S HA 0.517 4.986 4.470 -0.001 0.000 0.275 161 S C -1.563 172.877 174.600 -0.267 0.000 1.161 161 S CA -0.724 57.313 58.200 -0.272 0.000 0.969 161 S CB 0.542 63.718 63.200 -0.040 0.000 1.059 161 S HN 0.371 nan 8.310 nan 0.000 0.482 162 W N 2.939 124.310 121.300 0.118 0.000 2.627 162 W HA 0.368 5.027 4.660 -0.001 0.000 0.339 162 W C 0.721 177.305 176.519 0.108 0.000 1.058 162 W CA -0.907 56.519 57.345 0.135 0.000 1.223 162 W CB 1.449 30.987 29.460 0.129 0.000 1.389 162 W HN 0.688 nan 8.180 nan 0.000 0.541 163 T N -1.364 113.375 114.554 0.309 0.000 2.788 163 T HA 0.092 4.441 4.350 -0.001 0.000 0.287 163 T C 0.163 175.014 174.700 0.251 0.000 1.007 163 T CA -0.568 61.653 62.100 0.201 0.000 1.005 163 T CB 1.385 70.306 68.868 0.089 0.000 1.012 163 T HN 0.184 nan 8.240 nan 0.000 0.530 164 D N 0.293 120.786 120.400 0.155 0.000 2.363 164 D HA 0.056 4.696 4.640 -0.001 0.000 0.240 164 D C 0.375 176.701 176.300 0.044 0.000 1.236 164 D CA -0.049 54.035 54.000 0.139 0.000 0.927 164 D CB 0.552 41.391 40.800 0.065 0.000 1.150 164 D HN 0.640 nan 8.370 nan 0.000 0.458 165 Q N 0.917 120.692 119.800 -0.042 0.000 2.330 165 Q HA -0.038 4.301 4.340 -0.001 0.000 0.279 165 Q C -0.179 175.677 176.000 -0.239 0.000 1.024 165 Q CA 0.064 55.621 55.803 -0.409 0.000 0.900 165 Q CB 0.653 29.186 28.738 -0.341 0.000 1.221 165 Q HN 0.359 nan 8.270 nan 0.000 0.396 166 D N 1.718 121.950 120.400 -0.279 0.000 2.382 166 D HA 0.010 4.650 4.640 -0.001 0.000 0.245 166 D C -0.088 176.134 176.300 -0.130 0.000 1.120 166 D CA 0.069 53.969 54.000 -0.167 0.000 0.890 166 D CB 1.277 41.982 40.800 -0.158 0.000 1.201 166 D HN 0.568 nan 8.370 nan 0.000 0.433 167 S N 2.618 118.267 115.700 -0.085 0.000 2.481 167 S HA -0.069 4.400 4.470 -0.001 0.000 0.231 167 S C 1.235 175.807 174.600 -0.047 0.000 0.996 167 S CA 0.821 58.986 58.200 -0.059 0.000 0.942 167 S CB 0.295 63.470 63.200 -0.042 0.000 0.768 167 S HN 0.471 nan 8.310 nan 0.000 0.520 168 K N 0.609 120.975 120.400 -0.057 0.000 2.403 168 K HA 0.113 4.432 4.320 -0.001 0.000 0.199 168 K C 0.856 177.422 176.600 -0.057 0.000 1.199 168 K CA 0.840 57.101 56.287 -0.043 0.000 0.924 168 K CB 0.273 32.755 32.500 -0.031 0.000 1.137 168 K HN 0.297 nan 8.250 nan 0.000 0.510 169 D N -1.165 119.188 120.400 -0.077 0.000 2.398 169 D HA 0.102 4.742 4.640 -0.001 0.000 0.210 169 D C -0.240 175.984 176.300 -0.127 0.000 1.094 169 D CA -0.052 53.897 54.000 -0.085 0.000 0.839 169 D CB 0.496 41.255 40.800 -0.068 0.000 0.963 169 D HN -0.126 nan 8.370 nan 0.000 0.506 170 S N -0.649 114.956 115.700 -0.157 0.000 3.473 170 S HA -0.209 4.261 4.470 -0.001 0.000 0.339 170 S C 0.532 174.965 174.600 -0.277 0.000 1.148 170 S CA 1.134 59.200 58.200 -0.223 0.000 0.969 170 S CB -2.669 60.400 63.200 -0.219 0.000 0.936 170 S HN 0.839 nan 8.310 nan 0.000 0.530 171 T N -1.367 113.039 114.554 -0.247 0.000 2.944 171 T HA 0.736 5.085 4.350 -0.001 0.000 0.284 171 T C -0.185 174.255 174.700 -0.433 0.000 1.010 171 T CA -0.698 61.278 62.100 -0.206 0.000 1.025 171 T CB 1.040 69.851 68.868 -0.094 0.000 1.079 171 T HN 0.162 nan 8.240 nan 0.000 0.516 172 Y N -0.185 119.952 120.300 -0.270 0.000 2.519 172 Y HA 0.659 5.209 4.550 -0.001 0.000 0.324 172 Y C 0.773 176.202 175.900 -0.785 0.000 1.214 172 Y CA -0.685 57.133 58.100 -0.471 0.000 1.260 172 Y CB 2.163 40.324 38.460 -0.498 0.000 1.311 172 Y HN 0.771 nan 8.280 nan 0.000 0.505 173 S N 1.746 117.260 115.700 -0.310 0.000 2.541 173 S HA 0.610 5.079 4.470 -0.001 0.000 0.271 173 S C -1.348 173.331 174.600 0.132 0.000 1.133 173 S CA -0.888 57.222 58.200 -0.150 0.000 0.876 173 S CB 1.888 65.059 63.200 -0.048 0.000 1.105 173 S HN 0.593 nan 8.310 nan 0.000 0.470 174 M N 2.530 122.318 119.600 0.313 0.000 2.501 174 M HA 0.565 5.045 4.480 -0.001 0.000 0.293 174 M C -1.435 174.950 176.300 0.140 0.000 1.192 174 M CA -0.480 54.917 55.300 0.162 0.000 0.886 174 M CB 2.159 34.871 32.600 0.186 0.000 1.710 174 M HN 0.794 nan 8.290 nan 0.000 0.457 175 S N 1.702 117.409 115.700 0.011 0.000 2.532 175 S HA 0.687 5.156 4.470 -0.001 0.000 0.299 175 S C -1.090 173.478 174.600 -0.053 0.000 1.105 175 S CA -0.595 57.660 58.200 0.093 0.000 1.018 175 S CB 1.948 65.260 63.200 0.187 0.000 1.021 175 S HN 0.632 nan 8.310 nan 0.000 0.483 176 S N 1.753 117.471 115.700 0.031 0.000 2.500 176 S HA 0.802 5.271 4.470 -0.001 0.000 0.301 176 S C -1.076 173.624 174.600 0.166 0.000 1.092 176 S CA -0.474 57.800 58.200 0.123 0.000 1.030 176 S CB 1.182 64.575 63.200 0.322 0.000 1.031 176 S HN 0.884 nan 8.310 nan 0.000 0.483 177 T N 4.244 118.794 114.554 -0.007 0.000 2.949 177 T HA 0.393 4.743 4.350 -0.001 0.000 0.300 177 T C -1.060 173.396 174.700 -0.406 0.000 0.988 177 T CA -0.541 61.457 62.100 -0.169 0.000 0.993 177 T CB 1.102 69.882 68.868 -0.146 0.000 0.984 177 T HN 0.413 nan 8.240 nan 0.000 0.442 178 L N 3.637 124.432 121.223 -0.712 0.000 2.292 178 L HA 0.603 4.943 4.340 -0.001 0.000 0.284 178 L C -0.165 176.461 176.870 -0.407 0.000 1.065 178 L CA 0.349 54.728 54.840 -0.768 0.000 0.806 178 L CB 0.829 42.167 42.059 -1.202 0.000 1.175 178 L HN 0.733 nan 8.230 nan 0.000 0.431 179 T N 6.408 120.790 114.554 -0.286 0.000 2.792 179 T HA 0.702 5.051 4.350 -0.001 0.000 0.280 179 T C -0.106 174.523 174.700 -0.118 0.000 0.990 179 T CA -0.400 61.591 62.100 -0.181 0.000 0.960 179 T CB 0.985 69.768 68.868 -0.141 0.000 0.939 179 T HN 0.457 nan 8.240 nan 0.000 0.439 180 L N 1.327 122.501 121.223 -0.081 0.000 2.223 180 L HA 0.698 5.037 4.340 -0.001 0.000 0.243 180 L C 0.447 177.316 176.870 -0.002 0.000 1.105 180 L CA -1.368 53.466 54.840 -0.009 0.000 0.943 180 L CB 1.717 43.820 42.059 0.073 0.000 1.542 180 L HN 0.603 nan 8.230 nan 0.000 0.437 181 T N -3.343 111.238 114.554 0.044 0.000 2.910 181 T HA 0.262 4.611 4.350 -0.001 0.000 0.279 181 T C 0.611 175.361 174.700 0.083 0.000 0.989 181 T CA -0.758 61.366 62.100 0.041 0.000 0.968 181 T CB 2.022 70.916 68.868 0.043 0.000 1.135 181 T HN 0.558 nan 8.240 nan 0.000 0.562 182 K N 0.199 120.639 120.400 0.066 0.000 1.985 182 K HA -0.173 4.146 4.320 -0.001 0.000 0.210 182 K C 1.440 178.144 176.600 0.174 0.000 1.047 182 K CA 1.895 58.245 56.287 0.104 0.000 0.932 182 K CB -0.354 32.184 32.500 0.064 0.000 0.716 182 K HN 0.551 nan 8.250 nan 0.000 0.439 183 D N 0.334 120.807 120.400 0.122 0.000 2.144 183 D HA -0.158 4.481 4.640 -0.001 0.000 0.200 183 D C 1.883 178.268 176.300 0.141 0.000 0.978 183 D CA 0.968 55.035 54.000 0.112 0.000 0.833 183 D CB -0.113 40.729 40.800 0.070 0.000 0.961 183 D HN 0.331 nan 8.370 nan 0.000 0.470 184 E N 0.625 120.920 120.200 0.159 0.000 2.051 184 E HA -0.233 4.116 4.350 -0.001 0.000 0.192 184 E C 2.110 178.900 176.600 0.318 0.000 0.991 184 E CA 1.028 57.549 56.400 0.202 0.000 0.799 184 E CB -0.641 29.151 29.700 0.154 0.000 0.748 184 E HN 0.404 nan 8.360 nan 0.000 0.449 185 Y N 1.191 121.598 120.300 0.178 0.000 2.145 185 Y HA -0.105 4.445 4.550 -0.001 0.000 0.286 185 Y C 1.800 177.872 175.900 0.287 0.000 1.145 185 Y CA 2.255 60.504 58.100 0.248 0.000 1.148 185 Y CB -0.111 38.414 38.460 0.108 0.000 0.981 185 Y HN 0.120 nan 8.280 nan 0.000 0.507 186 E N 0.223 120.535 120.200 0.188 0.000 2.482 186 E HA -0.114 4.236 4.350 -0.001 0.000 0.196 186 E C 1.218 177.818 176.600 0.001 0.000 1.047 186 E CA 0.494 56.925 56.400 0.051 0.000 0.869 186 E CB -0.076 29.705 29.700 0.135 0.000 0.836 186 E HN 0.600 nan 8.360 nan 0.000 0.520 187 R N 0.356 120.873 120.500 0.028 0.000 2.568 187 R HA 0.166 4.505 4.340 -0.001 0.000 0.288 187 R C 0.038 176.131 176.300 -0.345 0.000 1.077 187 R CA 0.049 56.085 56.100 -0.107 0.000 1.102 187 R CB 0.053 30.297 30.300 -0.094 0.000 1.278 187 R HN 0.052 nan 8.270 nan 0.000 0.560 188 H N -0.875 118.121 119.070 -0.123 0.000 2.990 188 H HA 0.236 4.791 4.556 -0.001 0.000 0.343 188 H C -0.468 174.693 175.328 -0.277 0.000 1.270 188 H CA -0.877 55.040 56.048 -0.219 0.000 1.118 188 H CB 2.097 31.682 29.762 -0.295 0.000 1.861 188 H HN 0.021 nan 8.280 nan 0.000 0.544 189 N N -0.315 118.254 118.700 -0.219 0.000 2.594 189 N HA -0.033 4.706 4.740 -0.001 0.000 0.237 189 N C -0.386 174.927 175.510 -0.329 0.000 1.057 189 N CA 0.321 53.234 53.050 -0.228 0.000 0.883 189 N CB 1.106 39.494 38.487 -0.164 0.000 1.538 189 N HN 0.262 nan 8.380 nan 0.000 0.451 190 S N 0.397 115.850 115.700 -0.411 0.000 2.596 190 S HA 0.490 4.959 4.470 -0.001 0.000 0.318 190 S C -1.633 172.691 174.600 -0.461 0.000 1.097 190 S CA -0.486 57.485 58.200 -0.380 0.000 1.080 190 S CB 0.100 63.166 63.200 -0.223 0.000 0.991 190 S HN 0.179 nan 8.310 nan 0.000 0.471 191 Y N 2.101 122.234 120.300 -0.279 0.000 2.387 191 Y HA 0.598 5.148 4.550 -0.001 0.000 0.336 191 Y C 0.975 176.934 175.900 0.099 0.000 1.067 191 Y CA -0.591 57.526 58.100 0.028 0.000 1.114 191 Y CB 2.000 40.639 38.460 0.298 0.000 1.208 191 Y HN 0.617 nan 8.280 nan 0.000 0.458 192 T N -0.749 113.948 114.554 0.237 0.000 2.896 192 T HA 0.572 4.922 4.350 -0.001 0.000 0.297 192 T C -1.418 173.181 174.700 -0.168 0.000 1.108 192 T CA -0.845 61.289 62.100 0.057 0.000 1.004 192 T CB 1.477 70.337 68.868 -0.014 0.000 1.159 192 T HN 0.849 nan 8.240 nan 0.000 0.499 193 c N 2.802 121.187 118.600 -0.358 0.000 2.346 193 c HA 0.638 5.208 4.570 -0.001 0.000 0.326 193 c C -0.608 173.227 174.090 -0.424 0.000 1.224 193 c CA -0.339 55.542 56.329 -0.746 0.000 1.408 193 c CB -0.147 41.852 42.510 -0.852 0.000 2.089 193 c HN 0.959 nan 8.230 nan 0.000 0.456 194 E N 3.835 123.799 120.200 -0.394 0.000 2.133 194 E HA 0.567 4.916 4.350 -0.001 0.000 0.274 194 E C -0.460 176.028 176.600 -0.187 0.000 0.930 194 E CA -0.112 56.158 56.400 -0.216 0.000 0.770 194 E CB 1.965 31.579 29.700 -0.143 0.000 1.104 194 E HN 0.837 nan 8.360 nan 0.000 0.403 195 A N 2.858 125.594 122.820 -0.140 0.000 2.303 195 A HA 0.523 4.842 4.320 -0.001 0.000 0.320 195 A C -0.349 177.191 177.584 -0.074 0.000 1.192 195 A CA -0.615 51.350 52.037 -0.121 0.000 0.821 195 A CB 0.932 19.851 19.000 -0.135 0.000 1.188 195 A HN 0.446 nan 8.150 nan 0.000 0.492 196 T N 3.050 117.571 114.554 -0.056 0.000 2.791 196 T HA 0.514 4.863 4.350 -0.001 0.000 0.288 196 T C -0.622 174.087 174.700 0.014 0.000 0.999 196 T CA -0.181 61.906 62.100 -0.021 0.000 0.952 196 T CB 0.347 69.201 68.868 -0.023 0.000 0.938 196 T HN 0.724 nan 8.240 nan 0.000 0.444 197 H N 1.794 120.808 119.070 -0.094 0.000 2.895 197 H HA 0.331 4.887 4.556 -0.001 0.000 0.373 197 H C 0.923 176.224 175.328 -0.046 0.000 1.174 197 H CA -0.746 55.244 56.048 -0.096 0.000 1.144 197 H CB 2.098 31.780 29.762 -0.132 0.000 1.793 197 H HN 0.604 nan 8.280 nan 0.000 0.551 198 K N 1.014 121.005 120.400 -0.681 0.000 2.107 198 K HA -0.211 4.109 4.320 -0.001 0.000 0.211 198 K C 1.448 177.951 176.600 -0.162 0.000 1.049 198 K CA 2.707 58.749 56.287 -0.409 0.000 0.927 198 K CB -0.200 32.009 32.500 -0.486 0.000 0.714 198 K HN 0.703 nan 8.250 nan 0.000 0.452 199 T N -2.035 112.505 114.554 -0.023 0.000 2.833 199 T HA -0.087 4.262 4.350 -0.001 0.000 0.269 199 T C 1.154 175.900 174.700 0.077 0.000 1.054 199 T CA 1.059 63.235 62.100 0.127 0.000 1.135 199 T CB -0.075 68.965 68.868 0.286 0.000 0.869 199 T HN 0.141 nan 8.240 nan 0.000 0.466 200 S N 0.568 116.306 115.700 0.064 0.000 2.672 200 S HA 0.450 4.919 4.470 -0.001 0.000 0.291 200 S C 1.136 175.743 174.600 0.012 0.000 1.145 200 S CA -0.175 58.048 58.200 0.037 0.000 1.013 200 S CB 1.635 64.862 63.200 0.044 0.000 1.017 200 S HN 0.450 nan 8.310 nan 0.000 0.487 201 T N 1.600 116.155 114.554 0.003 0.000 2.708 201 T HA -0.053 4.297 4.350 -0.001 0.000 0.266 201 T C 1.079 175.776 174.700 -0.005 0.000 1.037 201 T CA 1.314 63.411 62.100 -0.006 0.000 1.146 201 T CB -0.807 68.058 68.868 -0.005 0.000 0.865 201 T HN 0.876 nan 8.240 nan 0.000 0.435 202 S N 3.646 119.345 115.700 -0.002 0.000 2.422 202 S HA 0.417 4.886 4.470 -0.001 0.000 0.283 202 S C -2.555 172.041 174.600 -0.006 0.000 1.163 202 S CA -1.648 56.549 58.200 -0.005 0.000 1.054 202 S CB 0.387 63.584 63.200 -0.004 0.000 0.967 202 S HN 0.285 nan 8.310 nan 0.000 0.499 203 P HA 0.122 nan 4.420 nan 0.000 0.265 203 P C -0.378 176.906 177.300 -0.027 0.000 1.187 203 P CA -0.123 62.964 63.100 -0.022 0.000 0.766 203 P CB 0.360 32.040 31.700 -0.033 0.000 0.820 204 I N 2.715 123.266 120.570 -0.031 0.000 2.441 204 I HA 0.181 4.350 4.170 -0.001 0.000 0.287 204 I C 0.648 176.728 176.117 -0.061 0.000 1.049 204 I CA -0.569 60.709 61.300 -0.036 0.000 1.381 204 I CB 1.048 39.031 38.000 -0.028 0.000 1.409 204 I HN 0.142 nan 8.210 nan 0.000 0.523 205 V N 3.485 123.365 119.914 -0.056 0.000 2.656 205 V HA 0.630 4.749 4.120 -0.001 0.000 0.307 205 V C -0.620 175.436 176.094 -0.063 0.000 1.051 205 V CA -0.836 61.419 62.300 -0.076 0.000 0.893 205 V CB 1.963 33.747 31.823 -0.065 0.000 0.999 205 V HN 0.564 nan 8.190 nan 0.000 0.426 206 K N 2.898 123.248 120.400 -0.084 0.000 2.463 206 K HA 0.700 5.020 4.320 -0.001 0.000 0.255 206 K C -0.611 175.977 176.600 -0.020 0.000 0.942 206 K CA -0.100 56.155 56.287 -0.053 0.000 0.814 206 K CB 2.213 34.674 32.500 -0.066 0.000 1.122 206 K HN 1.140 nan 8.250 nan 0.000 0.425 207 S N 2.253 117.975 115.700 0.036 0.000 2.568 207 S HA 0.817 5.287 4.470 -0.001 0.000 0.293 207 S C -0.656 174.068 174.600 0.207 0.000 1.089 207 S CA -0.856 57.408 58.200 0.107 0.000 0.945 207 S CB 1.381 64.603 63.200 0.038 0.000 1.077 207 S HN 0.500 nan 8.310 nan 0.000 0.485 208 F N 0.006 119.999 119.950 0.072 0.000 2.601 208 F HA 0.714 5.240 4.527 -0.001 0.000 0.309 208 F C -1.398 174.476 175.800 0.125 0.000 1.089 208 F CA -0.849 57.199 58.000 0.079 0.000 0.940 208 F CB 1.588 40.632 39.000 0.074 0.000 1.273 208 F HN 0.583 nan 8.300 nan 0.000 0.450 209 N N 3.246 121.847 118.700 -0.165 0.000 2.296 209 N HA 0.323 5.063 4.740 -0.001 0.000 0.294 209 N C 0.250 175.707 175.510 -0.088 0.000 1.033 209 N CA -0.624 52.276 53.050 -0.249 0.000 0.839 209 N CB 2.594 41.018 38.487 -0.104 0.000 1.395 209 N HN 0.776 nan 8.380 nan 0.000 0.479 210 R N 0.990 121.413 120.500 -0.129 0.000 2.091 210 R HA -0.057 4.282 4.340 -0.001 0.000 0.238 210 R C 1.115 177.433 176.300 0.031 0.000 1.136 210 R CA 1.484 57.605 56.100 0.034 0.000 0.959 210 R CB -0.108 30.187 30.300 -0.008 0.000 0.856 210 R HN 0.587 nan 8.270 nan 0.000 0.437 211 A N 0.000 122.809 122.820 -0.018 0.000 2.254 211 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 211 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 211 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 211 A HN 0.000 nan 8.150 nan 0.000 0.486