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 5gch_1_F DATA FIRST_RESID 16 DATA SEQUENCE IVNGEEAVPG SWPWQVSLQD KTGFHFcGGS LINENWVVTA AHcGVTTSDV DATA SEQUENCE VVAGEFDQGS SSEKIQKLKI AKVFKNSKYN SLTINNDITL LKLSTAASFS DATA SEQUENCE QTVSAVCLPS ASDDFAAGTT CVTTGWGLTR Y 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.112 176.117 -0.008 0.000 1.063 16 I CA 0.000 61.285 61.300 -0.025 0.000 1.566 16 I CB 0.000 37.965 38.000 -0.058 0.000 1.214 17 V N 6.618 126.534 119.914 0.003 0.000 2.406 17 V HA 0.375 4.495 4.120 -0.000 0.000 0.272 17 V C 0.869 176.966 176.094 0.005 0.000 1.043 17 V CA 0.090 62.400 62.300 0.016 0.000 0.915 17 V CB 1.153 32.995 31.823 0.032 0.000 0.988 17 V HN 0.927 nan 8.190 nan 0.000 0.466 18 N N 3.206 121.909 118.700 0.005 0.000 2.989 18 N HA -0.124 4.616 4.740 -0.000 0.000 0.247 18 N C 0.054 175.561 175.510 -0.005 0.000 1.119 18 N CA 0.992 54.043 53.050 0.002 0.000 0.755 18 N CB -0.912 37.578 38.487 0.005 0.000 1.100 18 N HN 0.910 nan 8.380 nan 0.000 0.550 19 G N -0.507 108.286 108.800 -0.013 0.000 2.753 19 G HA2 0.720 4.680 3.960 -0.000 0.000 0.285 19 G HA3 0.720 4.680 3.960 -0.000 0.000 0.285 19 G C -0.538 174.356 174.900 -0.009 0.000 1.344 19 G CA -0.449 44.640 45.100 -0.019 0.000 1.050 19 G HN 0.297 nan 8.290 nan 0.000 0.532 20 E N -0.905 119.294 120.200 -0.003 0.000 2.359 20 E HA 0.416 4.766 4.350 -0.000 0.000 0.266 20 E C -0.979 175.632 176.600 0.018 0.000 0.920 20 E CA -0.874 55.533 56.400 0.012 0.000 0.788 20 E CB 2.077 31.793 29.700 0.027 0.000 1.279 20 E HN 0.491 nan 8.360 nan 0.000 0.438 21 E N 0.660 120.882 120.200 0.037 0.000 2.465 21 E HA 0.223 4.573 4.350 -0.000 0.000 0.260 21 E C -0.744 175.935 176.600 0.132 0.000 0.980 21 E CA -0.103 56.348 56.400 0.085 0.000 0.927 21 E CB 0.501 30.276 29.700 0.125 0.000 0.934 21 E HN 0.529 nan 8.360 nan 0.000 0.459 22 A N 3.512 126.450 122.820 0.197 0.000 2.313 22 A HA 0.275 4.595 4.320 -0.000 0.000 0.261 22 A C -0.429 177.196 177.584 0.067 0.000 1.090 22 A CA -0.654 51.506 52.037 0.205 0.000 0.807 22 A CB 0.825 20.007 19.000 0.303 0.000 1.055 22 A HN 0.503 nan 8.150 nan 0.000 0.492 23 V N 2.414 122.265 119.914 -0.105 0.000 2.530 23 V HA 0.193 4.313 4.120 -0.000 0.000 0.282 23 V C -2.048 173.779 176.094 -0.444 0.000 1.048 23 V CA -1.047 61.090 62.300 -0.272 0.000 0.997 23 V CB 1.019 32.691 31.823 -0.252 0.000 0.987 23 V HN 0.716 nan 8.190 nan 0.000 0.477 24 P HA 0.122 nan 4.420 nan 0.000 0.254 24 P C 0.802 177.841 177.300 -0.435 0.000 1.186 24 P CA 1.411 63.995 63.100 -0.861 0.000 0.868 24 P CB -0.016 31.183 31.700 -0.836 0.000 0.856 25 G N 2.989 111.599 108.800 -0.316 0.000 2.141 25 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.242 25 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.242 25 G C 0.993 175.687 174.900 -0.343 0.000 0.982 25 G CA 0.360 45.313 45.100 -0.245 0.000 0.662 25 G HN 0.540 nan 8.290 nan 0.000 0.527 26 S N -1.728 113.693 115.700 -0.465 0.000 2.562 26 S HA 0.244 4.714 4.470 -0.000 0.000 0.221 26 S C 0.492 174.438 174.600 -1.089 0.000 0.975 26 S CA 0.506 58.270 58.200 -0.726 0.000 0.918 26 S CB -0.187 62.557 63.200 -0.761 0.000 0.772 26 S HN 0.675 nan 8.310 nan 0.000 0.531 27 W N 1.471 122.458 121.300 -0.521 0.000 2.237 27 W HA 0.452 5.112 4.660 -0.000 0.000 0.289 27 W C -2.733 173.235 176.519 -0.918 0.000 0.988 27 W CA -1.937 54.848 57.345 -0.933 0.000 1.671 27 W CB 1.147 30.212 29.460 -0.658 0.000 1.746 27 W HN 0.050 nan 8.180 nan 0.000 0.380 28 P HA -0.108 nan 4.420 nan 0.000 0.242 28 P C 0.743 177.914 177.300 -0.214 0.000 1.197 28 P CA 1.136 63.999 63.100 -0.396 0.000 0.765 28 P CB -0.080 31.435 31.700 -0.308 0.000 0.936 29 W N -1.744 119.579 121.300 0.038 0.000 3.103 29 W HA 0.416 5.076 4.660 -0.000 0.000 0.325 29 W C 0.308 176.864 176.519 0.061 0.000 1.170 29 W CA -0.526 56.823 57.345 0.007 0.000 1.712 29 W CB -1.326 28.135 29.460 0.000 0.000 1.068 29 W HN -0.211 nan 8.180 nan 0.000 0.592 30 Q N 3.129 123.006 119.800 0.129 0.000 2.289 30 Q HA 0.336 4.676 4.340 -0.000 0.000 0.273 30 Q C -0.043 176.090 176.000 0.221 0.000 1.029 30 Q CA -0.038 55.879 55.803 0.190 0.000 0.896 30 Q CB 0.935 29.711 28.738 0.062 0.000 1.182 30 Q HN 0.253 nan 8.270 nan 0.000 0.385 31 V N 0.696 120.746 119.914 0.227 0.000 3.204 31 V HA 0.885 5.005 4.120 -0.000 0.000 0.316 31 V C -0.505 175.718 176.094 0.215 0.000 1.160 31 V CA -0.809 61.608 62.300 0.195 0.000 1.044 31 V CB 1.885 33.789 31.823 0.135 0.000 1.136 31 V HN 0.689 nan 8.190 nan 0.000 0.455 32 S N 0.331 116.092 115.700 0.101 0.000 2.538 32 S HA 0.721 5.191 4.470 -0.000 0.000 0.288 32 S C -1.015 173.494 174.600 -0.150 0.000 1.108 32 S CA -0.723 57.487 58.200 0.017 0.000 0.971 32 S CB 1.040 64.178 63.200 -0.103 0.000 1.041 32 S HN 0.770 nan 8.310 nan 0.000 0.483 33 L N 4.448 125.436 121.223 -0.392 0.000 2.264 33 L HA 0.538 4.878 4.340 -0.000 0.000 0.289 33 L C -0.139 176.421 176.870 -0.516 0.000 1.044 33 L CA -0.433 54.132 54.840 -0.459 0.000 0.807 33 L CB 1.254 42.869 42.059 -0.740 0.000 1.192 33 L HN 0.667 nan 8.230 nan 0.000 0.425 34 Q N 1.480 121.239 119.800 -0.069 0.000 2.397 34 Q HA 0.340 4.680 4.340 -0.000 0.000 0.275 34 Q C -1.217 174.951 176.000 0.279 0.000 1.090 34 Q CA -1.109 54.774 55.803 0.133 0.000 0.809 34 Q CB 2.699 31.455 28.738 0.029 0.000 1.362 34 Q HN 0.614 nan 8.270 nan 0.000 0.431 35 D N 0.608 121.212 120.400 0.341 0.000 2.398 35 D HA -0.009 4.631 4.640 -0.000 0.000 0.247 35 D C 0.744 177.117 176.300 0.123 0.000 1.227 35 D CA -0.618 53.496 54.000 0.190 0.000 0.980 35 D CB 0.681 41.550 40.800 0.114 0.000 1.106 35 D HN 0.542 nan 8.370 nan 0.000 0.493 36 K N -0.860 119.581 120.400 0.067 0.000 2.442 36 K HA -0.157 4.163 4.320 -0.000 0.000 0.200 36 K C 1.007 177.635 176.600 0.046 0.000 1.045 36 K CA 1.073 57.386 56.287 0.043 0.000 0.937 36 K CB -0.673 31.839 32.500 0.020 0.000 0.757 36 K HN 0.363 nan 8.250 nan 0.000 0.474 37 T N 0.066 114.660 114.554 0.068 0.000 3.035 37 T HA 0.129 4.479 4.350 -0.000 0.000 0.259 37 T C 1.109 175.872 174.700 0.105 0.000 1.078 37 T CA 1.011 63.155 62.100 0.073 0.000 1.132 37 T CB 0.016 68.924 68.868 0.067 0.000 0.900 37 T HN 0.643 nan 8.240 nan 0.000 0.480 38 G N 1.285 110.163 108.800 0.130 0.000 2.141 38 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.231 38 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.231 38 G C 0.016 175.000 174.900 0.140 0.000 0.984 38 G CA -0.218 44.941 45.100 0.099 0.000 0.660 38 G HN 0.527 nan 8.290 nan 0.000 0.525 39 F N 2.756 122.743 119.950 0.062 0.000 2.445 39 F HA 0.608 5.135 4.527 0.000 0.000 0.359 39 F C 0.780 176.674 175.800 0.157 0.000 1.101 39 F CA -0.953 57.106 58.000 0.099 0.000 1.177 39 F CB 0.366 39.425 39.000 0.098 0.000 1.110 39 F HN 0.319 nan 8.300 nan 0.000 0.522 40 H N 7.034 125.788 119.070 -0.526 0.000 2.742 40 H HA 0.243 4.799 4.556 0.000 0.000 0.302 40 H C -0.046 174.870 175.328 -0.687 0.000 1.069 40 H CA 0.008 55.741 56.048 -0.524 0.000 1.446 40 H CB 0.448 29.897 29.762 -0.521 0.000 1.462 40 H HN 0.636 nan 8.280 nan 0.000 0.499 41 F N 1.469 120.927 119.950 -0.820 0.000 2.876 41 F HA 0.432 4.959 4.527 0.000 0.000 0.344 41 F C -0.679 174.904 175.800 -0.363 0.000 1.029 41 F CA -0.746 57.019 58.000 -0.392 0.000 1.154 41 F CB -0.037 39.002 39.000 0.065 0.000 1.040 41 F HN 0.469 nan 8.300 nan 0.000 0.576 42 c N 0.466 118.193 118.600 -1.455 0.000 3.318 42 c HA 0.849 5.419 4.570 -0.000 0.000 0.322 42 c C 0.332 174.035 174.090 -0.645 0.000 1.398 42 c CA -0.411 55.427 56.329 -0.817 0.000 1.339 42 c CB 1.312 43.424 42.510 -0.664 0.000 1.668 42 c HN 0.707 nan 8.230 nan 0.000 0.462 43 G N -0.177 108.496 108.800 -0.211 0.000 2.537 43 G HA2 0.823 4.783 3.960 -0.000 0.000 0.308 43 G HA3 0.823 4.783 3.960 -0.000 0.000 0.308 43 G C -0.618 174.271 174.900 -0.019 0.000 1.237 43 G CA 0.112 45.221 45.100 0.016 0.000 0.968 43 G HN 1.270 nan 8.290 nan 0.000 0.481 44 G N -1.307 107.520 108.800 0.046 0.000 2.788 44 G HA2 0.622 4.582 3.960 -0.000 0.000 0.293 44 G HA3 0.622 4.582 3.960 -0.000 0.000 0.293 44 G C -1.361 173.608 174.900 0.115 0.000 1.392 44 G CA -0.381 44.750 45.100 0.052 0.000 0.810 44 G HN 0.875 nan 8.290 nan 0.000 0.508 45 S N -0.903 114.869 115.700 0.120 0.000 2.575 45 S HA 0.457 4.927 4.470 -0.000 0.000 0.278 45 S C -0.706 173.995 174.600 0.167 0.000 1.139 45 S CA -0.449 57.854 58.200 0.171 0.000 0.954 45 S CB 1.491 64.757 63.200 0.110 0.000 1.054 45 S HN 0.524 nan 8.310 nan 0.000 0.483 46 L N 4.083 125.443 121.223 0.228 0.000 2.361 46 L HA 0.339 4.679 4.340 -0.000 0.000 0.278 46 L C 1.326 178.315 176.870 0.198 0.000 1.113 46 L CA 0.072 55.054 54.840 0.237 0.000 0.849 46 L CB 0.278 42.487 42.059 0.250 0.000 1.155 46 L HN 0.761 nan 8.230 nan 0.000 0.452 47 I N 0.604 121.302 120.570 0.213 0.000 3.783 47 I HA 0.283 4.453 4.170 -0.000 0.000 0.310 47 I C 0.491 176.735 176.117 0.211 0.000 1.274 47 I CA -0.120 61.266 61.300 0.143 0.000 1.294 47 I CB -0.199 37.849 38.000 0.080 0.000 1.051 47 I HN 0.829 nan 8.210 nan 0.000 0.435 48 N N 0.969 119.881 118.700 0.354 0.000 3.856 48 N HA -0.054 4.686 4.740 -0.000 0.000 0.237 48 N C -0.690 175.088 175.510 0.447 0.000 1.351 48 N CA -0.304 53.005 53.050 0.432 0.000 0.805 48 N CB 0.349 38.985 38.487 0.249 0.000 1.487 48 N HN 0.016 nan 8.380 nan 0.000 0.431 49 E N 0.094 120.306 120.200 0.020 0.000 2.416 49 E HA 0.092 4.442 4.350 -0.000 0.000 0.189 49 E C -0.262 176.301 176.600 -0.062 0.000 1.091 49 E CA 0.349 56.585 56.400 -0.273 0.000 0.889 49 E CB -0.682 28.412 29.700 -1.010 0.000 1.015 49 E HN 0.521 nan 8.360 nan 0.000 0.479 50 N N -0.691 118.049 118.700 0.067 0.000 2.129 50 N HA 0.072 4.812 4.740 -0.000 0.000 0.222 50 N C -1.102 174.322 175.510 -0.143 0.000 1.303 50 N CA 0.058 53.094 53.050 -0.022 0.000 0.897 50 N CB 0.599 39.097 38.487 0.018 0.000 1.093 50 N HN 0.087 nan 8.380 nan 0.000 0.501 51 W N 1.036 122.383 121.300 0.079 0.000 2.839 51 W HA 0.549 5.209 4.660 -0.000 0.000 0.334 51 W C -0.411 176.164 176.519 0.093 0.000 1.064 51 W CA -0.480 56.912 57.345 0.078 0.000 1.236 51 W CB 1.412 30.899 29.460 0.045 0.000 1.405 51 W HN -0.418 nan 8.180 nan 0.000 0.478 52 V N 3.585 123.683 119.914 0.307 0.000 2.881 52 V HA 0.664 4.784 4.120 -0.000 0.000 0.316 52 V C -0.337 175.896 176.094 0.232 0.000 1.070 52 V CA -1.189 61.249 62.300 0.231 0.000 0.976 52 V CB 1.730 33.643 31.823 0.150 0.000 1.038 52 V HN 0.279 nan 8.190 nan 0.000 0.446 53 V N 0.070 120.075 119.914 0.153 0.000 2.444 53 V HA 0.879 4.999 4.120 -0.000 0.000 0.294 53 V C -0.391 175.735 176.094 0.053 0.000 1.022 53 V CA -0.119 62.239 62.300 0.097 0.000 0.850 53 V CB 0.978 32.829 31.823 0.047 0.000 0.992 53 V HN 0.979 nan 8.190 nan 0.000 0.426 54 T N 2.747 117.319 114.554 0.031 0.000 2.654 54 T HA 0.843 5.193 4.350 -0.000 0.000 0.289 54 T C -0.375 174.290 174.700 -0.058 0.000 1.062 54 T CA 0.090 62.180 62.100 -0.017 0.000 1.041 54 T CB 1.900 70.757 68.868 -0.020 0.000 1.417 54 T HN 1.540 nan 8.240 nan 0.000 0.510 55 A N 0.457 123.203 122.820 -0.123 0.000 2.304 55 A HA 0.750 5.070 4.320 -0.000 0.000 0.301 55 A C 1.555 178.981 177.584 -0.264 0.000 1.132 55 A CA 0.160 52.083 52.037 -0.190 0.000 0.819 55 A CB 0.351 19.213 19.000 -0.231 0.000 1.094 55 A HN 1.285 nan 8.150 nan 0.000 0.492 56 A N 0.979 123.602 122.820 -0.328 0.000 1.948 56 A HA -0.219 4.101 4.320 -0.000 0.000 0.220 56 A C 1.845 179.213 177.584 -0.360 0.000 1.177 56 A CA 2.048 53.791 52.037 -0.490 0.000 0.636 56 A CB -1.104 17.184 19.000 -1.187 0.000 0.815 56 A HN 1.123 nan 8.150 nan 0.000 0.449 57 H N -1.581 117.365 119.070 -0.207 0.000 2.495 57 H HA -0.085 4.471 4.556 -0.000 0.000 0.287 57 H C 1.946 177.307 175.328 0.055 0.000 1.033 57 H CA 1.321 57.382 56.048 0.020 0.000 1.307 57 H CB -0.812 29.023 29.762 0.122 0.000 1.401 57 H HN 0.432 nan 8.280 nan 0.000 0.555 58 c N 1.099 119.420 118.600 -0.464 0.000 2.401 58 c HA -0.011 4.559 4.570 -0.000 0.000 0.276 58 c C 2.079 176.205 174.090 0.060 0.000 1.233 58 c CA 1.533 57.789 56.329 -0.121 0.000 1.753 58 c CB -1.296 41.205 42.510 -0.016 0.000 2.029 58 c HN 0.953 nan 8.230 nan 0.000 0.478 59 G N -0.155 108.654 108.800 0.014 0.000 2.212 59 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.255 59 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.255 59 G C -0.057 174.841 174.900 -0.003 0.000 1.062 59 G CA 0.194 45.299 45.100 0.008 0.000 0.815 59 G HN 0.445 nan 8.290 nan 0.000 0.497 60 V N 1.355 121.304 119.914 0.059 0.000 2.585 60 V HA 0.496 4.616 4.120 -0.000 0.000 0.296 60 V C 1.314 177.425 176.094 0.028 0.000 1.035 60 V CA 0.878 63.236 62.300 0.098 0.000 1.084 60 V CB 0.870 32.781 31.823 0.147 0.000 0.953 60 V HN 0.812 nan 8.190 nan 0.000 0.483 61 T N 0.544 115.106 114.554 0.013 0.000 2.919 61 T HA 0.371 4.721 4.350 -0.000 0.000 0.282 61 T C 0.928 175.628 174.700 -0.000 0.000 1.020 61 T CA 0.095 62.188 62.100 -0.012 0.000 0.994 61 T CB 1.530 70.379 68.868 -0.032 0.000 1.180 61 T HN 0.718 nan 8.240 nan 0.000 0.566 62 T N -2.493 112.050 114.554 -0.018 0.000 3.107 62 T HA 0.138 4.488 4.350 -0.000 0.000 0.249 62 T C 1.393 176.087 174.700 -0.011 0.000 1.096 62 T CA -0.025 62.063 62.100 -0.020 0.000 1.012 62 T CB -0.477 68.366 68.868 -0.042 0.000 0.977 62 T HN 0.409 nan 8.240 nan 0.000 0.527 63 S N 1.575 117.271 115.700 -0.007 0.000 2.575 63 S HA 0.144 4.614 4.470 -0.000 0.000 0.215 63 S C 0.152 174.763 174.600 0.018 0.000 0.966 63 S CA -0.308 57.891 58.200 -0.002 0.000 0.911 63 S CB -0.050 63.144 63.200 -0.011 0.000 0.780 63 S HN 0.575 nan 8.310 nan 0.000 0.514 64 D N 1.521 121.943 120.400 0.036 0.000 2.283 64 D HA 0.373 5.013 4.640 -0.000 0.000 0.248 64 D C -0.275 176.064 176.300 0.065 0.000 1.072 64 D CA -0.181 53.872 54.000 0.088 0.000 0.929 64 D CB 1.785 42.679 40.800 0.158 0.000 1.182 64 D HN 0.067 nan 8.370 nan 0.000 0.433 65 V N 0.558 120.514 119.914 0.070 0.000 2.604 65 V HA 0.422 4.542 4.120 -0.000 0.000 0.305 65 V C -0.680 175.429 176.094 0.026 0.000 1.043 65 V CA -0.560 61.763 62.300 0.038 0.000 0.888 65 V CB 1.863 33.702 31.823 0.026 0.000 0.995 65 V HN 0.265 nan 8.190 nan 0.000 0.429 66 V N 6.278 126.202 119.914 0.017 0.000 2.607 66 V HA 0.526 4.646 4.120 -0.000 0.000 0.289 66 V C -0.075 176.027 176.094 0.013 0.000 1.053 66 V CA -0.146 62.161 62.300 0.012 0.000 0.996 66 V CB 1.636 33.479 31.823 0.032 0.000 0.995 66 V HN 0.768 nan 8.190 nan 0.000 0.476 67 V N 3.543 123.462 119.914 0.007 0.000 2.577 67 V HA 0.849 4.969 4.120 -0.000 0.000 0.303 67 V C -0.008 176.117 176.094 0.052 0.000 1.042 67 V CA -0.375 61.931 62.300 0.009 0.000 0.872 67 V CB 1.717 33.518 31.823 -0.038 0.000 0.998 67 V HN 1.042 nan 8.190 nan 0.000 0.423 68 A N 2.871 125.736 122.820 0.074 0.000 2.413 68 A HA 0.866 5.186 4.320 -0.000 0.000 0.307 68 A C 0.869 178.512 177.584 0.099 0.000 1.087 68 A CA 0.064 52.166 52.037 0.108 0.000 0.750 68 A CB 1.691 20.766 19.000 0.124 0.000 1.296 68 A HN 2.087 nan 8.150 nan 0.000 0.423 69 G N 0.078 108.943 108.800 0.109 0.000 2.199 69 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.254 69 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.254 69 G C 0.270 175.249 174.900 0.132 0.000 0.982 69 G CA 0.613 45.768 45.100 0.092 0.000 0.632 69 G HN 1.041 nan 8.290 nan 0.000 0.529 70 E N -0.858 119.441 120.200 0.164 0.000 2.392 70 E HA 0.592 4.942 4.350 -0.000 0.000 0.259 70 E C 0.749 177.610 176.600 0.434 0.000 1.108 70 E CA -0.131 56.391 56.400 0.203 0.000 0.916 70 E CB 0.267 29.991 29.700 0.041 0.000 0.989 70 E HN 0.410 nan 8.360 nan 0.000 0.432 71 F N 1.441 121.553 119.950 0.269 0.000 1.901 71 F HA 0.210 4.737 4.527 -0.000 0.000 0.239 71 F C -0.321 175.725 175.800 0.410 0.000 1.133 71 F CA -0.270 57.927 58.000 0.329 0.000 1.271 71 F CB 0.298 39.377 39.000 0.132 0.000 1.652 71 F HN 0.404 nan 8.300 nan 0.000 0.543 72 D N 1.890 122.289 120.400 -0.002 0.000 2.411 72 D HA 0.150 4.790 4.640 -0.000 0.000 0.225 72 D C 0.632 176.882 176.300 -0.084 0.000 1.156 72 D CA 0.201 54.087 54.000 -0.190 0.000 0.874 72 D CB 1.372 42.136 40.800 -0.059 0.000 1.034 72 D HN 0.473 nan 8.370 nan 0.000 0.502 73 Q N 1.931 121.627 119.800 -0.174 0.000 2.368 73 Q HA -0.078 4.262 4.340 -0.000 0.000 0.210 73 Q C 1.466 177.362 176.000 -0.174 0.000 0.982 73 Q CA 1.067 56.681 55.803 -0.314 0.000 0.884 73 Q CB 0.265 28.643 28.738 -0.599 0.000 0.933 73 Q HN 0.577 nan 8.270 nan 0.000 0.460 74 G N -0.482 108.253 108.800 -0.109 0.000 3.126 74 G HA2 0.042 4.002 3.960 -0.000 0.000 0.224 74 G HA3 0.042 4.002 3.960 -0.000 0.000 0.224 74 G C 0.046 174.927 174.900 -0.032 0.000 1.142 74 G CA -0.196 44.865 45.100 -0.065 0.000 0.759 74 G HN 0.109 nan 8.290 nan 0.000 0.550 75 S N 0.070 115.759 115.700 -0.018 0.000 2.541 75 S HA 0.430 4.900 4.470 -0.000 0.000 0.283 75 S C 1.469 176.073 174.600 0.007 0.000 1.196 75 S CA 0.251 58.457 58.200 0.010 0.000 1.062 75 S CB 1.563 64.788 63.200 0.042 0.000 1.009 75 S HN 0.291 nan 8.310 nan 0.000 0.502 76 S N 2.301 118.007 115.700 0.010 0.000 2.511 76 S HA 0.034 4.504 4.470 -0.000 0.000 0.214 76 S C 1.304 175.912 174.600 0.014 0.000 0.997 76 S CA 0.520 58.724 58.200 0.007 0.000 0.908 76 S CB -0.233 62.970 63.200 0.004 0.000 0.803 76 S HN 0.824 nan 8.310 nan 0.000 0.504 77 S N 0.265 115.978 115.700 0.021 0.000 2.660 77 S HA 0.287 4.757 4.470 -0.000 0.000 0.227 77 S C 0.047 174.665 174.600 0.030 0.000 0.948 77 S CA -0.550 57.663 58.200 0.023 0.000 0.948 77 S CB -0.398 62.815 63.200 0.022 0.000 0.779 77 S HN 0.567 nan 8.310 nan 0.000 0.487 78 E N 1.729 121.951 120.200 0.036 0.000 2.146 78 E HA 0.230 4.580 4.350 -0.000 0.000 0.282 78 E C -0.531 176.092 176.600 0.038 0.000 0.989 78 E CA -0.474 55.954 56.400 0.048 0.000 0.799 78 E CB 0.796 30.541 29.700 0.075 0.000 1.088 78 E HN 0.250 nan 8.360 nan 0.000 0.397 79 K N 5.484 125.905 120.400 0.035 0.000 2.360 79 K HA 0.043 4.363 4.320 -0.000 0.000 0.225 79 K C -0.005 176.618 176.600 0.038 0.000 1.246 79 K CA -0.062 56.243 56.287 0.031 0.000 1.198 79 K CB -0.796 31.720 32.500 0.026 0.000 1.348 79 K HN 0.403 nan 8.250 nan 0.000 0.232 80 I N -1.681 118.911 120.570 0.036 0.000 2.834 80 I HA 0.182 4.352 4.170 -0.000 0.000 0.305 80 I C -0.390 175.749 176.117 0.037 0.000 1.008 80 I CA -0.721 60.603 61.300 0.040 0.000 1.273 80 I CB 1.093 39.110 38.000 0.028 0.000 1.432 80 I HN 0.145 nan 8.210 nan 0.000 0.557 81 Q N 3.183 123.010 119.800 0.045 0.000 2.381 81 Q HA 0.364 4.704 4.340 -0.000 0.000 0.263 81 Q C -1.179 174.843 176.000 0.036 0.000 1.030 81 Q CA -0.632 55.198 55.803 0.044 0.000 0.772 81 Q CB 1.845 30.622 28.738 0.065 0.000 1.232 81 Q HN 0.496 nan 8.270 nan 0.000 0.476 82 K N 3.561 123.975 120.400 0.023 0.000 2.171 82 K HA 0.248 4.568 4.320 -0.000 0.000 0.274 82 K C -0.556 176.054 176.600 0.017 0.000 1.110 82 K CA -0.042 56.255 56.287 0.016 0.000 0.952 82 K CB 0.267 32.772 32.500 0.009 0.000 1.309 82 K HN 0.390 nan 8.250 nan 0.000 0.414 83 L N 3.367 124.602 121.223 0.020 0.000 2.326 83 L HA 0.286 4.626 4.340 -0.000 0.000 0.278 83 L C 0.233 177.105 176.870 0.004 0.000 1.092 83 L CA -0.615 54.233 54.840 0.014 0.000 0.810 83 L CB 0.788 42.863 42.059 0.026 0.000 1.153 83 L HN 0.321 nan 8.230 nan 0.000 0.439 84 K N 2.925 123.320 120.400 -0.008 0.000 2.144 84 K HA 0.473 4.793 4.320 -0.000 0.000 0.270 84 K C -0.685 175.898 176.600 -0.030 0.000 1.005 84 K CA -0.489 55.789 56.287 -0.014 0.000 0.932 84 K CB 1.473 33.963 32.500 -0.018 0.000 1.021 84 K HN 0.371 nan 8.250 nan 0.000 0.462 85 I N 3.129 123.683 120.570 -0.026 0.000 2.322 85 I HA 0.009 4.179 4.170 -0.000 0.000 0.292 85 I C 1.085 177.162 176.117 -0.068 0.000 1.060 85 I CA 0.118 61.390 61.300 -0.045 0.000 1.309 85 I CB 1.207 39.193 38.000 -0.024 0.000 1.415 85 I HN 0.818 nan 8.210 nan 0.000 0.492 86 A N 7.289 130.049 122.820 -0.100 0.000 1.821 86 A HA 0.060 4.380 4.320 -0.000 0.000 0.215 86 A C 0.876 178.384 177.584 -0.127 0.000 1.214 86 A CA 1.200 53.172 52.037 -0.109 0.000 0.608 86 A CB 0.061 18.986 19.000 -0.125 0.000 0.862 86 A HN 0.630 nan 8.150 nan 0.000 0.448 87 K N -0.838 119.457 120.400 -0.175 0.000 2.469 87 K HA 0.557 4.877 4.320 -0.000 0.000 0.254 87 K C -1.739 174.700 176.600 -0.269 0.000 0.939 87 K CA -0.697 55.430 56.287 -0.267 0.000 0.812 87 K CB 2.661 34.888 32.500 -0.454 0.000 1.301 87 K HN 0.122 nan 8.250 nan 0.000 0.433 88 V N 2.452 122.213 119.914 -0.255 0.000 2.407 88 V HA 0.376 4.496 4.120 -0.000 0.000 0.278 88 V C -0.670 175.338 176.094 -0.144 0.000 1.037 88 V CA -0.628 61.614 62.300 -0.097 0.000 0.900 88 V CB 0.144 31.941 31.823 -0.044 0.000 0.983 88 V HN 0.549 nan 8.190 nan 0.000 0.459 89 F N 3.334 123.369 119.950 0.142 0.000 2.293 89 F HA 0.415 4.942 4.527 0.000 0.000 0.370 89 F C 0.771 176.621 175.800 0.083 0.000 1.090 89 F CA -0.537 57.550 58.000 0.144 0.000 1.133 89 F CB 1.026 40.169 39.000 0.239 0.000 1.360 89 F HN 0.349 nan 8.300 nan 0.000 0.489 90 K N 3.041 123.555 120.400 0.190 0.000 2.338 90 K HA 0.029 4.349 4.320 -0.000 0.000 0.290 90 K C 0.370 177.049 176.600 0.131 0.000 1.069 90 K CA -0.395 55.957 56.287 0.108 0.000 0.941 90 K CB 0.265 32.817 32.500 0.086 0.000 1.023 90 K HN 0.480 nan 8.250 nan 0.000 0.477 91 N N 1.827 120.584 118.700 0.094 0.000 2.225 91 N HA -0.140 4.600 4.740 -0.000 0.000 0.257 91 N C 0.728 176.328 175.510 0.150 0.000 1.252 91 N CA 0.668 53.781 53.050 0.105 0.000 0.833 91 N CB 0.752 39.287 38.487 0.080 0.000 1.068 91 N HN 0.597 nan 8.380 nan 0.000 0.468 92 S N 2.756 118.532 115.700 0.126 0.000 2.562 92 S HA 0.088 4.558 4.470 -0.000 0.000 0.221 92 S C 1.040 175.709 174.600 0.116 0.000 0.975 92 S CA 0.188 58.463 58.200 0.125 0.000 0.918 92 S CB 0.146 63.403 63.200 0.095 0.000 0.772 92 S HN 0.502 nan 8.310 nan 0.000 0.531 93 K N 0.713 121.183 120.400 0.116 0.000 2.459 93 K HA 0.149 4.469 4.320 -0.000 0.000 0.193 93 K C 0.016 176.695 176.600 0.131 0.000 1.030 93 K CA -0.143 56.199 56.287 0.093 0.000 1.026 93 K CB -0.523 32.021 32.500 0.073 0.000 0.809 93 K HN 0.585 nan 8.250 nan 0.000 0.504 94 Y N 2.937 123.259 120.300 0.036 0.000 2.721 94 Y HA -0.058 4.492 4.550 -0.000 0.000 0.329 94 Y C 0.041 175.963 175.900 0.037 0.000 1.211 94 Y CA -0.510 57.615 58.100 0.041 0.000 1.512 94 Y CB 0.068 38.559 38.460 0.052 0.000 1.249 94 Y HN -0.062 nan 8.280 nan 0.000 0.549 95 N N 4.187 122.511 118.700 -0.625 0.000 2.569 95 N HA 0.071 4.811 4.740 -0.000 0.000 0.254 95 N C 0.478 175.504 175.510 -0.805 0.000 1.004 95 N CA 0.205 52.910 53.050 -0.576 0.000 0.904 95 N CB 1.521 39.877 38.487 -0.218 0.000 1.165 95 N HN 0.791 nan 8.380 nan 0.000 0.513 96 S N 3.236 118.452 115.700 -0.807 0.000 2.370 96 S HA -0.117 4.353 4.470 -0.000 0.000 0.226 96 S C 1.600 176.081 174.600 -0.197 0.000 1.033 96 S CA 1.059 58.989 58.200 -0.451 0.000 1.011 96 S CB 0.021 63.100 63.200 -0.203 0.000 0.852 96 S HN 0.515 nan 8.310 nan 0.000 0.457 97 L N 1.466 122.588 121.223 -0.168 0.000 2.275 97 L HA 0.051 4.391 4.340 -0.000 0.000 0.215 97 L C 2.698 179.522 176.870 -0.077 0.000 1.119 97 L CA 2.006 56.792 54.840 -0.091 0.000 0.790 97 L CB -1.382 40.633 42.059 -0.073 0.000 0.919 97 L HN 0.676 nan 8.230 nan 0.000 0.443 98 T N -4.927 109.566 114.554 -0.102 0.000 3.000 98 T HA 0.181 4.531 4.350 -0.000 0.000 0.248 98 T C 1.070 175.757 174.700 -0.023 0.000 1.034 98 T CA 0.138 62.205 62.100 -0.056 0.000 1.060 98 T CB 0.165 69.003 68.868 -0.050 0.000 0.983 98 T HN 0.111 nan 8.240 nan 0.000 0.482 99 I N 1.478 122.029 120.570 -0.032 0.000 5.965 99 I HA -0.204 3.966 4.170 -0.000 0.000 0.126 99 I C -0.075 176.146 176.117 0.173 0.000 1.819 99 I CA 0.069 61.458 61.300 0.148 0.000 2.039 99 I CB -2.343 35.733 38.000 0.126 0.000 3.417 99 I HN 0.525 nan 8.210 nan 0.000 0.170 100 N N 2.498 121.257 118.700 0.098 0.000 2.456 100 N HA 0.263 5.003 4.740 -0.000 0.000 0.288 100 N C 0.361 175.997 175.510 0.209 0.000 1.059 100 N CA -0.396 52.718 53.050 0.106 0.000 0.946 100 N CB 0.620 39.129 38.487 0.035 0.000 1.150 100 N HN 0.304 nan 8.380 nan 0.000 0.479 101 N N 1.903 120.714 118.700 0.186 0.000 2.783 101 N HA -0.184 4.556 4.740 -0.000 0.000 0.247 101 N C -1.323 174.342 175.510 0.258 0.000 1.089 101 N CA 0.621 53.786 53.050 0.192 0.000 0.690 101 N CB -1.118 37.480 38.487 0.185 0.000 0.991 101 N HN 0.696 nan 8.380 nan 0.000 0.552 102 D N 1.217 121.735 120.400 0.197 0.000 2.558 102 D HA 0.401 5.041 4.640 -0.000 0.000 0.221 102 D C -0.164 176.089 176.300 -0.079 0.000 1.143 102 D CA -0.023 53.985 54.000 0.014 0.000 1.010 102 D CB -0.182 40.742 40.800 0.206 0.000 1.068 102 D HN 0.466 nan 8.370 nan 0.000 0.511 103 I N 2.249 122.746 120.570 -0.122 0.000 2.534 103 I HA 0.283 4.453 4.170 -0.000 0.000 0.286 103 I C -0.999 175.073 176.117 -0.074 0.000 1.094 103 I CA -0.299 60.956 61.300 -0.074 0.000 1.055 103 I CB 1.610 39.596 38.000 -0.024 0.000 1.225 103 I HN 0.113 nan 8.210 nan 0.000 0.435 104 T N 5.503 120.026 114.554 -0.053 0.000 2.912 104 T HA 0.688 5.038 4.350 -0.000 0.000 0.288 104 T C -0.528 174.240 174.700 0.113 0.000 1.030 104 T CA -0.824 61.293 62.100 0.028 0.000 1.020 104 T CB 2.236 71.121 68.868 0.029 0.000 1.056 104 T HN 0.373 nan 8.240 nan 0.000 0.480 105 L N 1.373 122.743 121.223 0.246 0.000 2.334 105 L HA 0.615 4.955 4.340 -0.000 0.000 0.273 105 L C -0.740 176.435 176.870 0.508 0.000 1.013 105 L CA -1.115 53.957 54.840 0.387 0.000 0.816 105 L CB 1.619 43.895 42.059 0.362 0.000 1.278 105 L HN 0.449 nan 8.230 nan 0.000 0.431 106 L N 2.899 124.394 121.223 0.453 0.000 2.325 106 L HA 0.461 4.801 4.340 -0.000 0.000 0.281 106 L C -0.508 176.349 176.870 -0.021 0.000 1.004 106 L CA -0.831 54.143 54.840 0.223 0.000 0.823 106 L CB 1.674 43.806 42.059 0.122 0.000 1.236 106 L HN 0.353 nan 8.230 nan 0.000 0.415 107 K N 4.586 124.771 120.400 -0.358 0.000 2.253 107 K HA 0.463 4.783 4.320 -0.000 0.000 0.277 107 K C -0.853 175.482 176.600 -0.442 0.000 1.053 107 K CA -0.185 55.548 56.287 -0.923 0.000 0.892 107 K CB 0.455 32.557 32.500 -0.664 0.000 1.102 107 K HN 0.464 nan 8.250 nan 0.000 0.469 108 L N 3.619 124.590 121.223 -0.419 0.000 2.290 108 L HA 0.174 4.514 4.340 -0.000 0.000 0.284 108 L C 1.593 178.361 176.870 -0.170 0.000 1.078 108 L CA -0.318 54.396 54.840 -0.209 0.000 0.815 108 L CB 1.319 43.300 42.059 -0.130 0.000 1.162 108 L HN 0.836 nan 8.230 nan 0.000 0.435 109 S N 1.415 117.047 115.700 -0.114 0.000 2.382 109 S HA -0.140 4.330 4.470 -0.000 0.000 0.228 109 S C 0.963 175.524 174.600 -0.064 0.000 1.027 109 S CA 1.311 59.463 58.200 -0.081 0.000 0.991 109 S CB -0.020 63.145 63.200 -0.058 0.000 0.823 109 S HN 0.707 nan 8.310 nan 0.000 0.469 110 T N 1.197 115.717 114.554 -0.056 0.000 2.892 110 T HA 0.663 5.013 4.350 -0.000 0.000 0.311 110 T C -0.298 174.379 174.700 -0.039 0.000 1.033 110 T CA -0.251 61.825 62.100 -0.040 0.000 0.991 110 T CB 0.692 69.546 68.868 -0.024 0.000 0.981 110 T HN 0.635 nan 8.240 nan 0.000 0.457 111 A N 4.108 126.898 122.820 -0.050 0.000 2.598 111 A HA 0.500 4.820 4.320 -0.000 0.000 0.239 111 A C 1.113 178.672 177.584 -0.042 0.000 1.032 111 A CA 0.407 52.407 52.037 -0.061 0.000 0.760 111 A CB -0.527 18.426 19.000 -0.077 0.000 0.946 111 A HN 1.366 nan 8.150 nan 0.000 0.512 112 A N 2.774 125.575 122.820 -0.032 0.000 2.406 112 A HA 0.502 4.822 4.320 -0.000 0.000 0.243 112 A C 0.786 178.341 177.584 -0.047 0.000 1.082 112 A CA 0.510 52.572 52.037 0.042 0.000 0.786 112 A CB 0.215 19.343 19.000 0.213 0.000 1.029 112 A HN 1.399 nan 8.150 nan 0.000 0.495 113 S N 1.055 116.799 115.700 0.074 0.000 2.520 113 S HA 0.574 5.044 4.470 -0.000 0.000 0.324 113 S C -0.611 174.149 174.600 0.267 0.000 1.069 113 S CA -0.592 57.645 58.200 0.062 0.000 1.121 113 S CB -0.523 62.713 63.200 0.059 0.000 0.971 113 S HN 0.374 nan 8.310 nan 0.000 0.463 114 F N 3.214 123.189 119.950 0.043 0.000 2.450 114 F HA 0.515 5.042 4.527 0.000 0.000 0.339 114 F C 1.406 177.226 175.800 0.034 0.000 1.146 114 F CA -0.682 57.347 58.000 0.048 0.000 1.267 114 F CB 0.805 39.841 39.000 0.059 0.000 1.178 114 F HN 0.699 nan 8.300 nan 0.000 0.585 115 S N 0.740 116.571 115.700 0.218 0.000 2.761 115 S HA 0.211 4.681 4.470 -0.000 0.000 0.290 115 S C 0.258 174.880 174.600 0.037 0.000 1.222 115 S CA -0.759 57.504 58.200 0.105 0.000 0.954 115 S CB 1.479 64.730 63.200 0.085 0.000 1.281 115 S HN 0.430 nan 8.310 nan 0.000 0.527 116 Q N 0.621 120.425 119.800 0.006 0.000 2.369 116 Q HA 0.060 4.400 4.340 -0.000 0.000 0.206 116 Q C 1.412 177.370 176.000 -0.071 0.000 0.963 116 Q CA 1.760 57.543 55.803 -0.034 0.000 0.894 116 Q CB -0.151 28.562 28.738 -0.041 0.000 0.965 116 Q HN 0.875 nan 8.270 nan 0.000 0.475 117 T N -4.462 110.060 114.554 -0.053 0.000 3.043 117 T HA 0.331 4.681 4.350 -0.000 0.000 0.272 117 T C -0.148 174.509 174.700 -0.072 0.000 0.990 117 T CA -0.402 61.649 62.100 -0.081 0.000 0.897 117 T CB 0.707 69.542 68.868 -0.055 0.000 1.111 117 T HN -0.085 nan 8.240 nan 0.000 0.529 118 V N 2.850 122.730 119.914 -0.057 0.000 2.443 118 V HA 0.775 4.895 4.120 -0.000 0.000 0.293 118 V C -0.350 175.516 176.094 -0.381 0.000 1.021 118 V CA -0.345 61.904 62.300 -0.085 0.000 0.848 118 V CB 1.388 33.269 31.823 0.097 0.000 0.998 118 V HN 0.731 nan 8.190 nan 0.000 0.424 119 S N 3.700 119.077 115.700 -0.538 0.000 2.752 119 S HA 0.943 5.413 4.470 -0.000 0.000 0.284 119 S C -0.486 173.767 174.600 -0.578 0.000 1.189 119 S CA -0.377 57.286 58.200 -0.894 0.000 0.835 119 S CB 1.904 64.912 63.200 -0.320 0.000 1.192 119 S HN 1.227 nan 8.310 nan 0.000 0.506 120 A N 0.192 122.816 122.820 -0.327 0.000 2.303 120 A HA 0.804 5.124 4.320 -0.000 0.000 0.317 120 A C -0.178 177.435 177.584 0.049 0.000 1.149 120 A CA -0.755 51.287 52.037 0.009 0.000 0.822 120 A CB 0.963 20.047 19.000 0.140 0.000 1.131 120 A HN 1.284 nan 8.150 nan 0.000 0.493 121 V N 1.344 121.193 119.914 -0.108 0.000 2.834 121 V HA 0.432 4.552 4.120 -0.000 0.000 0.313 121 V C -0.119 175.800 176.094 -0.291 0.000 1.060 121 V CA -0.660 61.317 62.300 -0.538 0.000 0.989 121 V CB 1.484 32.713 31.823 -0.989 0.000 1.041 121 V HN 1.009 nan 8.190 nan 0.000 0.459 122 C N 5.843 124.953 119.300 -0.318 0.000 2.435 122 C HA 0.518 4.978 4.460 -0.000 0.000 0.375 122 C C 0.163 175.065 174.990 -0.147 0.000 1.281 122 C CA -0.777 58.144 59.018 -0.162 0.000 1.963 122 C CB -0.587 27.086 27.740 -0.112 0.000 2.490 122 C HN 0.693 nan 8.230 nan 0.000 0.557 123 L N 6.436 127.603 121.223 -0.093 0.000 2.343 123 L HA 0.542 4.882 4.340 -0.000 0.000 0.275 123 L C -1.391 175.462 176.870 -0.028 0.000 1.056 123 L CA -1.084 53.709 54.840 -0.078 0.000 0.804 123 L CB 0.374 42.391 42.059 -0.070 0.000 1.203 123 L HN 0.548 nan 8.230 nan 0.000 0.440 124 P HA 0.277 nan 4.420 nan 0.000 0.279 124 P C -0.832 176.494 177.300 0.043 0.000 1.276 124 P CA -0.539 62.607 63.100 0.078 0.000 0.801 124 P CB 1.243 33.056 31.700 0.188 0.000 1.127 125 S N -0.331 115.398 115.700 0.048 0.000 2.580 125 S HA 0.284 4.754 4.470 -0.000 0.000 0.274 125 S C 1.572 176.189 174.600 0.027 0.000 1.329 125 S CA -0.023 58.189 58.200 0.020 0.000 1.036 125 S CB 0.900 64.103 63.200 0.006 0.000 0.919 125 S HN 0.614 nan 8.310 nan 0.000 0.515 126 A N 2.309 125.135 122.820 0.010 0.000 2.032 126 A HA -0.144 4.176 4.320 -0.000 0.000 0.221 126 A C 2.328 179.925 177.584 0.022 0.000 1.165 126 A CA 2.022 54.067 52.037 0.014 0.000 0.645 126 A CB -1.061 17.939 19.000 0.001 0.000 0.807 126 A HN 0.889 nan 8.150 nan 0.000 0.453 127 S N -0.003 115.703 115.700 0.010 0.000 2.383 127 S HA -0.090 4.380 4.470 -0.000 0.000 0.227 127 S C 0.450 175.047 174.600 -0.005 0.000 1.026 127 S CA 0.552 58.751 58.200 -0.002 0.000 0.981 127 S CB -0.633 62.559 63.200 -0.014 0.000 0.818 127 S HN 0.450 nan 8.310 nan 0.000 0.472 128 D N 2.504 122.912 120.400 0.014 0.000 2.601 128 D HA 0.274 4.914 4.640 -0.000 0.000 0.229 128 D C -0.493 175.791 176.300 -0.028 0.000 1.140 128 D CA 0.889 54.880 54.000 -0.015 0.000 0.862 128 D CB 0.263 41.158 40.800 0.158 0.000 1.192 128 D HN 0.446 nan 8.370 nan 0.000 0.480 129 D N 0.417 120.667 120.400 -0.249 0.000 2.362 129 D HA 0.466 5.106 4.640 -0.000 0.000 0.247 129 D C -1.329 174.631 176.300 -0.567 0.000 1.050 129 D CA -0.559 53.308 54.000 -0.223 0.000 0.839 129 D CB 0.516 41.213 40.800 -0.171 0.000 1.283 129 D HN 0.111 nan 8.370 nan 0.000 0.477 130 F N 1.979 121.922 119.950 -0.012 0.000 3.228 130 F HA 0.472 4.999 4.527 -0.000 0.000 0.385 130 F C 0.154 175.949 175.800 -0.009 0.000 1.247 130 F CA -1.051 56.942 58.000 -0.012 0.000 1.211 130 F CB 1.169 40.160 39.000 -0.015 0.000 1.719 130 F HN 0.357 nan 8.300 nan 0.000 0.630 131 A N 1.834 124.711 122.820 0.094 0.000 2.425 131 A HA 0.725 5.045 4.320 -0.000 0.000 0.249 131 A C 0.582 178.204 177.584 0.063 0.000 1.084 131 A CA -0.037 52.033 52.037 0.056 0.000 0.781 131 A CB 0.227 19.235 19.000 0.013 0.000 1.019 131 A HN 0.970 nan 8.150 nan 0.000 0.490 132 A N 1.093 123.940 122.820 0.045 0.000 2.586 132 A HA 0.440 4.760 4.320 -0.000 0.000 0.231 132 A C 1.697 179.300 177.584 0.032 0.000 1.055 132 A CA 0.983 53.041 52.037 0.036 0.000 0.756 132 A CB -0.702 18.313 19.000 0.024 0.000 0.988 132 A HN 2.788 nan 8.150 nan 0.000 0.509 133 G N 1.326 110.143 108.800 0.029 0.000 2.179 133 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.260 133 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.260 133 G C 0.463 175.382 174.900 0.032 0.000 0.977 133 G CA 0.660 45.776 45.100 0.025 0.000 0.641 133 G HN 1.286 nan 8.290 nan 0.000 0.533 134 T N 2.253 116.835 114.554 0.046 0.000 2.851 134 T HA 0.478 4.828 4.350 -0.000 0.000 0.298 134 T C 0.602 175.335 174.700 0.054 0.000 0.977 134 T CA 0.730 62.868 62.100 0.062 0.000 1.126 134 T CB 1.163 70.094 68.868 0.104 0.000 0.916 134 T HN 0.224 nan 8.240 nan 0.000 0.529 135 T N 3.888 118.472 114.554 0.051 0.000 2.780 135 T HA 0.393 4.743 4.350 -0.000 0.000 0.294 135 T C 0.213 174.940 174.700 0.046 0.000 0.949 135 T CA -0.502 61.622 62.100 0.040 0.000 1.074 135 T CB 0.037 68.928 68.868 0.039 0.000 0.910 135 T HN 0.682 nan 8.240 nan 0.000 0.501 136 C N 2.555 121.867 119.300 0.020 0.000 3.157 136 C HA 0.883 5.343 4.460 -0.000 0.000 0.368 136 C C -0.212 174.765 174.990 -0.021 0.000 1.623 136 C CA -0.590 58.428 59.018 -0.001 0.000 1.530 136 C CB 1.799 29.514 27.740 -0.042 0.000 2.152 136 C HN 0.625 nan 8.230 nan 0.000 0.456 137 V N 0.360 120.233 119.914 -0.068 0.000 2.925 137 V HA 0.743 4.863 4.120 -0.000 0.000 0.311 137 V C -0.500 175.450 176.094 -0.239 0.000 1.104 137 V CA -0.168 62.048 62.300 -0.141 0.000 0.954 137 V CB 2.101 33.839 31.823 -0.142 0.000 1.022 137 V HN 0.946 nan 8.190 nan 0.000 0.427 138 T N 2.506 116.910 114.554 -0.250 0.000 2.881 138 T HA 0.736 5.086 4.350 -0.000 0.000 0.290 138 T C -0.473 174.040 174.700 -0.312 0.000 1.000 138 T CA -0.072 61.878 62.100 -0.249 0.000 0.978 138 T CB 1.327 70.105 68.868 -0.150 0.000 0.997 138 T HN 0.993 nan 8.240 nan 0.000 0.443 139 T N 1.328 115.661 114.554 -0.368 0.000 2.926 139 T HA 0.989 5.339 4.350 -0.000 0.000 0.289 139 T C 0.323 174.851 174.700 -0.287 0.000 1.054 139 T CA -0.385 61.468 62.100 -0.412 0.000 1.015 139 T CB 1.682 70.136 68.868 -0.690 0.000 1.167 139 T HN 1.289 nan 8.240 nan 0.000 0.526 140 G N -0.847 107.735 108.800 -0.364 0.000 2.359 140 G HA2 0.296 4.256 3.960 -0.000 0.000 0.293 140 G HA3 0.296 4.256 3.960 -0.000 0.000 0.293 140 G C -1.740 172.934 174.900 -0.377 0.000 1.300 140 G CA -0.930 44.004 45.100 -0.276 0.000 0.888 140 G HN 0.711 nan 8.290 nan 0.000 0.541 141 W N 1.564 122.764 121.300 -0.167 0.000 2.159 141 W HA 0.479 5.139 4.660 0.000 0.000 0.375 141 W C 0.862 177.268 176.519 -0.189 0.000 0.794 141 W CA -0.302 56.864 57.345 -0.299 0.000 2.716 141 W CB 1.060 30.133 29.460 -0.645 0.000 1.583 141 W HN 0.850 nan 8.180 nan 0.000 0.702 142 G N 0.574 109.433 108.800 0.097 0.000 2.616 142 G HA2 0.409 4.369 3.960 -0.000 0.000 0.268 142 G HA3 0.409 4.369 3.960 -0.000 0.000 0.268 142 G C 0.003 174.950 174.900 0.078 0.000 1.213 142 G CA -0.720 44.449 45.100 0.114 0.000 0.926 142 G HN 0.057 nan 8.290 nan 0.000 0.523 143 L N -0.373 120.908 121.223 0.098 0.000 2.529 143 L HA 0.044 4.384 4.340 -0.000 0.000 0.287 143 L C 1.926 178.839 176.870 0.071 0.000 1.241 143 L CA 0.585 55.483 54.840 0.097 0.000 0.857 143 L CB 0.657 42.805 42.059 0.148 0.000 1.113 143 L HN 0.795 nan 8.230 nan 0.000 0.504 144 T N -1.332 113.257 114.554 0.059 0.000 3.023 144 T HA 0.247 4.597 4.350 -0.000 0.000 0.253 144 T C 0.686 175.417 174.700 0.053 0.000 1.038 144 T CA -0.231 61.892 62.100 0.039 0.000 0.962 144 T CB 0.333 69.210 68.868 0.015 0.000 1.018 144 T HN 0.486 nan 8.240 nan 0.000 0.521 145 R N -0.271 120.276 120.500 0.078 0.000 2.698 145 R HA 0.548 4.888 4.340 -0.000 0.000 0.275 145 R C -1.919 174.481 176.300 0.167 0.000 1.001 145 R CA -0.745 55.410 56.100 0.092 0.000 0.896 145 R CB 2.010 32.339 30.300 0.049 0.000 1.218 145 R HN 0.183 nan 8.270 nan 0.000 0.462 146 Y N 0.000 120.312 120.300 0.020 0.000 2.660 146 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 146 Y CA 0.000 58.114 58.100 0.024 0.000 1.940 146 Y CB 0.000 38.472 38.460 0.021 0.000 1.050 146 Y HN 0.000 nan 8.280 nan 0.000 0.758