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 1cbw_1_B 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 0.000 176.115 176.117 -0.004 0.000 1.063 16 I CA 0.000 61.289 61.300 -0.019 0.000 1.566 16 I CB 0.000 37.965 38.000 -0.057 0.000 1.214 17 V N 4.418 124.333 119.914 0.002 0.000 2.370 17 V HA 0.435 4.555 4.120 -0.000 0.000 0.283 17 V C 0.323 176.418 176.094 0.003 0.000 1.023 17 V CA -0.215 62.092 62.300 0.013 0.000 0.857 17 V CB 1.188 33.027 31.823 0.027 0.000 0.985 17 V HN 0.957 nan 8.190 nan 0.000 0.443 18 N N 2.524 121.227 118.700 0.005 0.000 2.882 18 N HA -0.135 4.605 4.740 -0.000 0.000 0.249 18 N C 0.345 175.853 175.510 -0.004 0.000 1.079 18 N CA 1.162 54.213 53.050 0.002 0.000 0.800 18 N CB -0.922 37.567 38.487 0.004 0.000 1.124 18 N HN 0.991 nan 8.380 nan 0.000 0.557 19 G N -0.790 108.003 108.800 -0.012 0.000 2.522 19 G HA2 0.588 4.548 3.960 -0.000 0.000 0.304 19 G HA3 0.588 4.548 3.960 -0.000 0.000 0.304 19 G C -0.137 174.760 174.900 -0.006 0.000 1.210 19 G CA -0.457 44.632 45.100 -0.018 0.000 0.960 19 G HN 0.257 nan 8.290 nan 0.000 0.497 20 E N -0.807 119.395 120.200 0.004 0.000 2.243 20 E HA 0.347 4.697 4.350 -0.000 0.000 0.260 20 E C -0.330 176.286 176.600 0.027 0.000 0.985 20 E CA -0.709 55.704 56.400 0.023 0.000 0.858 20 E CB 1.828 31.552 29.700 0.040 0.000 1.210 20 E HN 0.554 nan 8.360 nan 0.000 0.411 21 E N 0.701 120.930 120.200 0.048 0.000 2.313 21 E HA 0.383 4.733 4.350 -0.000 0.000 0.276 21 E C -0.918 175.774 176.600 0.154 0.000 1.031 21 E CA -0.574 55.871 56.400 0.076 0.000 0.857 21 E CB 0.858 30.616 29.700 0.096 0.000 1.040 21 E HN 0.537 nan 8.360 nan 0.000 0.408 22 A N 3.436 126.398 122.820 0.236 0.000 2.313 22 A HA 0.271 4.591 4.320 -0.000 0.000 0.261 22 A C -0.350 177.349 177.584 0.192 0.000 1.090 22 A CA -0.588 51.616 52.037 0.278 0.000 0.807 22 A CB 0.941 20.161 19.000 0.366 0.000 1.055 22 A HN 0.491 nan 8.150 nan 0.000 0.492 23 V N 3.050 122.958 119.914 -0.009 0.000 2.408 23 V HA 0.196 4.315 4.120 -0.000 0.000 0.267 23 V C -2.048 173.848 176.094 -0.330 0.000 1.047 23 V CA -1.149 61.041 62.300 -0.184 0.000 0.937 23 V CB 0.795 32.500 31.823 -0.196 0.000 0.999 23 V HN 0.734 nan 8.190 nan 0.000 0.472 24 P HA -0.001 nan 4.420 nan 0.000 0.257 24 P C 0.997 178.046 177.300 -0.418 0.000 1.153 24 P CA 1.755 64.337 63.100 -0.863 0.000 0.762 24 P CB 0.144 31.269 31.700 -0.958 0.000 0.743 25 G N 3.003 111.642 108.800 -0.268 0.000 2.184 25 G HA2 -0.330 3.629 3.960 -0.000 0.000 0.264 25 G HA3 -0.330 3.629 3.960 -0.000 0.000 0.264 25 G C 1.175 175.865 174.900 -0.351 0.000 0.975 25 G CA 0.583 45.542 45.100 -0.235 0.000 0.642 25 G HN 0.606 nan 8.290 nan 0.000 0.536 26 S N -1.717 113.698 115.700 -0.474 0.000 2.515 26 S HA 0.147 4.617 4.470 -0.000 0.000 0.231 26 S C 0.654 174.556 174.600 -1.162 0.000 0.987 26 S CA 0.815 58.546 58.200 -0.781 0.000 0.936 26 S CB -0.249 62.427 63.200 -0.874 0.000 0.766 26 S HN 0.700 nan 8.310 nan 0.000 0.528 27 W N 2.110 123.081 121.300 -0.549 0.000 2.291 27 W HA 0.432 5.092 4.660 -0.000 0.000 0.288 27 W C -2.205 173.680 176.519 -1.058 0.000 0.976 27 W CA -1.978 54.738 57.345 -1.049 0.000 1.744 27 W CB 1.144 30.211 29.460 -0.654 0.000 1.815 27 W HN 0.044 nan 8.180 nan 0.000 0.396 28 P HA -0.163 nan 4.420 nan 0.000 0.230 28 P C 0.791 177.905 177.300 -0.311 0.000 1.158 28 P CA 1.365 64.185 63.100 -0.467 0.000 0.769 28 P CB 0.103 31.591 31.700 -0.353 0.000 0.807 29 W N 0.129 121.431 121.300 0.003 0.000 2.737 29 W HA 0.269 4.929 4.660 -0.001 0.000 0.262 29 W C 0.839 177.379 176.519 0.035 0.000 1.282 29 W CA -0.354 56.979 57.345 -0.020 0.000 1.386 29 W CB -1.664 27.793 29.460 -0.004 0.000 1.099 29 W HN -0.144 nan 8.180 nan 0.000 0.621 30 Q N 3.057 122.899 119.800 0.071 0.000 2.244 30 Q HA 0.243 4.583 4.340 -0.000 0.000 0.278 30 Q C -0.170 175.949 176.000 0.198 0.000 1.093 30 Q CA 0.085 55.979 55.803 0.151 0.000 0.916 30 Q CB 0.598 29.319 28.738 -0.028 0.000 1.159 30 Q HN 0.260 nan 8.270 nan 0.000 0.384 31 V N 1.342 121.397 119.914 0.235 0.000 2.994 31 V HA 0.841 4.960 4.120 -0.000 0.000 0.318 31 V C -0.341 175.932 176.094 0.299 0.000 1.085 31 V CA -0.631 61.811 62.300 0.237 0.000 0.998 31 V CB 1.851 33.761 31.823 0.145 0.000 1.063 31 V HN 0.742 nan 8.190 nan 0.000 0.447 32 S N 2.011 117.827 115.700 0.193 0.000 2.473 32 S HA 0.733 5.202 4.470 -0.000 0.000 0.307 32 S C -0.875 173.661 174.600 -0.107 0.000 1.094 32 S CA -0.671 57.597 58.200 0.113 0.000 1.070 32 S CB 0.859 63.970 63.200 -0.148 0.000 1.019 32 S HN 0.752 nan 8.310 nan 0.000 0.480 33 L N 4.325 125.331 121.223 -0.362 0.000 2.289 33 L HA 0.561 4.901 4.340 -0.000 0.000 0.285 33 L C 0.029 176.507 176.870 -0.654 0.000 1.049 33 L CA -0.296 54.243 54.840 -0.501 0.000 0.804 33 L CB 1.417 43.042 42.059 -0.723 0.000 1.195 33 L HN 0.735 nan 8.230 nan 0.000 0.428 34 Q N 1.280 120.932 119.800 -0.247 0.000 2.456 34 Q HA 0.353 4.693 4.340 -0.000 0.000 0.284 34 Q C -1.491 174.640 176.000 0.219 0.000 1.061 34 Q CA -1.159 54.635 55.803 -0.014 0.000 0.799 34 Q CB 2.530 31.257 28.738 -0.019 0.000 1.445 34 Q HN 0.611 nan 8.270 nan 0.000 0.411 35 D N 0.130 120.730 120.400 0.335 0.000 2.377 35 D HA 0.016 4.655 4.640 -0.000 0.000 0.245 35 D C 0.666 177.048 176.300 0.137 0.000 1.196 35 D CA -0.438 53.707 54.000 0.243 0.000 0.962 35 D CB 0.848 41.773 40.800 0.208 0.000 1.127 35 D HN 0.633 nan 8.370 nan 0.000 0.471 36 K N -0.820 119.633 120.400 0.089 0.000 2.074 36 K HA -0.226 4.094 4.320 -0.000 0.000 0.209 36 K C 1.549 178.184 176.600 0.058 0.000 1.048 36 K CA 1.870 58.191 56.287 0.057 0.000 0.926 36 K CB -1.106 31.415 32.500 0.035 0.000 0.713 36 K HN 0.559 nan 8.250 nan 0.000 0.444 37 T N -2.679 111.918 114.554 0.071 0.000 3.308 37 T HA 0.223 4.573 4.350 -0.000 0.000 0.255 37 T C 1.405 176.163 174.700 0.096 0.000 1.162 37 T CA 0.362 62.504 62.100 0.070 0.000 1.031 37 T CB -0.264 68.642 68.868 0.064 0.000 0.973 37 T HN 0.598 nan 8.240 nan 0.000 0.544 38 G N 0.715 109.576 108.800 0.100 0.000 2.253 38 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.251 38 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.251 38 G C -0.093 174.876 174.900 0.115 0.000 0.998 38 G CA -0.037 45.111 45.100 0.080 0.000 0.621 38 G HN 0.669 nan 8.290 nan 0.000 0.524 39 F N 2.781 122.764 119.950 0.054 0.000 2.578 39 F HA 0.517 5.043 4.527 -0.002 0.000 0.376 39 F C 0.889 176.779 175.800 0.150 0.000 1.085 39 F CA -0.006 58.048 58.000 0.090 0.000 1.260 39 F CB 0.364 39.420 39.000 0.093 0.000 1.095 39 F HN 0.338 nan 8.300 nan 0.000 0.573 40 H N 6.950 125.656 119.070 -0.608 0.000 2.604 40 H HA 0.259 4.815 4.556 -0.001 0.000 0.306 40 H C 0.009 175.128 175.328 -0.349 0.000 1.075 40 H CA -0.425 55.354 56.048 -0.448 0.000 1.357 40 H CB 0.446 29.908 29.762 -0.500 0.000 1.426 40 H HN 0.576 nan 8.280 nan 0.000 0.470 41 F N 1.213 120.891 119.950 -0.453 0.000 2.789 41 F HA 0.456 4.982 4.527 -0.001 0.000 0.320 41 F C -0.497 175.131 175.800 -0.288 0.000 1.079 41 F CA -0.717 57.163 58.000 -0.200 0.000 1.205 41 F CB 0.013 39.045 39.000 0.054 0.000 1.046 41 F HN 0.382 nan 8.300 nan 0.000 0.586 42 c N 0.696 118.675 118.600 -1.035 0.000 3.285 42 c HA 0.749 5.318 4.570 -0.000 0.000 0.325 42 c C 0.730 174.518 174.090 -0.504 0.000 1.304 42 c CA -0.708 55.295 56.329 -0.543 0.000 1.319 42 c CB 1.107 43.403 42.510 -0.356 0.000 1.640 42 c HN 0.679 nan 8.230 nan 0.000 0.477 43 G N 0.121 108.849 108.800 -0.120 0.000 2.537 43 G HA2 0.800 4.760 3.960 -0.000 0.000 0.297 43 G HA3 0.800 4.760 3.960 -0.000 0.000 0.297 43 G C -0.168 174.728 174.900 -0.005 0.000 1.310 43 G CA 0.226 45.361 45.100 0.059 0.000 1.027 43 G HN 1.434 nan 8.290 nan 0.000 0.505 44 G N -1.960 106.882 108.800 0.070 0.000 2.559 44 G HA2 0.604 4.564 3.960 -0.000 0.000 0.291 44 G HA3 0.604 4.564 3.960 -0.000 0.000 0.291 44 G C -1.197 173.779 174.900 0.128 0.000 1.424 44 G CA 0.469 45.606 45.100 0.062 0.000 0.786 44 G HN 1.506 nan 8.290 nan 0.000 0.485 45 S N -0.728 115.052 115.700 0.133 0.000 2.540 45 S HA 0.695 5.165 4.470 -0.000 0.000 0.275 45 S C -0.852 173.858 174.600 0.183 0.000 1.123 45 S CA -0.697 57.623 58.200 0.200 0.000 0.907 45 S CB 1.482 64.776 63.200 0.158 0.000 1.081 45 S HN 0.694 nan 8.310 nan 0.000 0.476 46 L N 4.315 125.679 121.223 0.235 0.000 2.331 46 L HA 0.466 4.806 4.340 -0.000 0.000 0.278 46 L C 1.051 178.040 176.870 0.197 0.000 1.106 46 L CA -0.444 54.531 54.840 0.226 0.000 0.824 46 L CB 1.064 43.249 42.059 0.209 0.000 1.142 46 L HN 0.859 nan 8.230 nan 0.000 0.443 47 I N -0.423 120.279 120.570 0.220 0.000 4.082 47 I HA 0.341 4.511 4.170 -0.000 0.000 0.337 47 I C 0.079 176.343 176.117 0.245 0.000 1.352 47 I CA -0.171 61.228 61.300 0.165 0.000 1.097 47 I CB 0.224 38.276 38.000 0.087 0.000 1.048 47 I HN 0.731 nan 8.210 nan 0.000 0.393 48 N N 0.146 119.085 118.700 0.400 0.000 3.413 48 N HA 0.029 4.769 4.740 -0.000 0.000 0.273 48 N C -0.238 175.553 175.510 0.467 0.000 1.458 48 N CA -0.428 52.892 53.050 0.450 0.000 0.860 48 N CB 0.542 39.188 38.487 0.266 0.000 1.556 48 N HN -0.114 nan 8.380 nan 0.000 0.475 49 E N -0.429 119.718 120.200 -0.087 0.000 2.265 49 E HA 0.068 4.417 4.350 -0.000 0.000 0.196 49 E C 0.385 176.974 176.600 -0.019 0.000 0.996 49 E CA 1.242 57.408 56.400 -0.389 0.000 0.832 49 E CB -0.195 29.167 29.700 -0.564 0.000 0.756 49 E HN 0.510 nan 8.360 nan 0.000 0.491 50 N N -1.304 117.451 118.700 0.092 0.000 2.181 50 N HA 0.061 4.801 4.740 -0.000 0.000 0.207 50 N C -0.772 174.632 175.510 -0.176 0.000 1.182 50 N CA 0.096 53.122 53.050 -0.041 0.000 0.893 50 N CB 0.613 39.028 38.487 -0.122 0.000 1.032 50 N HN 0.083 nan 8.380 nan 0.000 0.513 51 W N 0.956 122.313 121.300 0.095 0.000 2.883 51 W HA 0.523 5.183 4.660 -0.001 0.000 0.335 51 W C -0.588 175.992 176.519 0.103 0.000 1.083 51 W CA -0.553 56.843 57.345 0.086 0.000 1.233 51 W CB 1.219 30.705 29.460 0.043 0.000 1.412 51 W HN -0.419 nan 8.180 nan 0.000 0.490 52 V N 3.371 123.472 119.914 0.312 0.000 2.555 52 V HA 0.562 4.682 4.120 -0.000 0.000 0.302 52 V C -0.538 175.677 176.094 0.201 0.000 1.038 52 V CA -1.189 61.241 62.300 0.217 0.000 0.887 52 V CB 1.683 33.595 31.823 0.148 0.000 0.991 52 V HN 0.280 nan 8.190 nan 0.000 0.434 53 V N 3.482 123.480 119.914 0.140 0.000 2.347 53 V HA 0.598 4.717 4.120 -0.000 0.000 0.280 53 V C 0.177 176.308 176.094 0.062 0.000 1.021 53 V CA -0.063 62.295 62.300 0.096 0.000 0.847 53 V CB 1.326 33.179 31.823 0.049 0.000 0.990 53 V HN 0.987 nan 8.190 nan 0.000 0.444 54 T N 3.272 117.855 114.554 0.048 0.000 2.888 54 T HA 0.785 5.135 4.350 -0.000 0.000 0.288 54 T C -0.108 174.576 174.700 -0.027 0.000 1.063 54 T CA 0.041 62.144 62.100 0.005 0.000 1.010 54 T CB 1.809 70.671 68.868 -0.010 0.000 1.214 54 T HN 0.934 nan 8.240 nan 0.000 0.533 55 A N 0.939 123.711 122.820 -0.079 0.000 2.388 55 A HA 0.651 4.971 4.320 -0.000 0.000 0.257 55 A C 1.584 179.037 177.584 -0.218 0.000 1.095 55 A CA 0.266 52.227 52.037 -0.127 0.000 0.791 55 A CB -0.121 18.793 19.000 -0.143 0.000 1.029 55 A HN 1.148 nan 8.150 nan 0.000 0.489 56 A N 1.336 123.990 122.820 -0.275 0.000 1.883 56 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 56 A C 1.801 179.138 177.584 -0.411 0.000 1.186 56 A CA 1.877 53.660 52.037 -0.424 0.000 0.624 56 A CB -1.062 17.410 19.000 -0.881 0.000 0.822 56 A HN 1.140 nan 8.150 nan 0.000 0.444 57 H N -1.657 117.150 119.070 -0.437 0.000 2.563 57 H HA -0.003 4.552 4.556 -0.001 0.000 0.272 57 H C 1.773 177.095 175.328 -0.010 0.000 1.005 57 H CA 1.080 57.041 56.048 -0.144 0.000 1.171 57 H CB -0.948 28.811 29.762 -0.006 0.000 1.351 57 H HN 0.407 nan 8.280 nan 0.000 0.602 58 c N 0.893 119.184 118.600 -0.514 0.000 2.435 58 c HA 0.109 4.679 4.570 -0.000 0.000 0.279 58 c C 1.990 176.086 174.090 0.009 0.000 1.321 58 c CA 1.305 57.515 56.329 -0.199 0.000 1.752 58 c CB -1.121 41.336 42.510 -0.088 0.000 1.959 58 c HN 0.939 nan 8.230 nan 0.000 0.500 59 G N 0.629 109.413 108.800 -0.026 0.000 2.256 59 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.272 59 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.272 59 G C -0.000 174.903 174.900 0.006 0.000 1.076 59 G CA 0.256 45.347 45.100 -0.014 0.000 0.882 59 G HN 0.414 nan 8.290 nan 0.000 0.497 60 V N 0.494 120.467 119.914 0.098 0.000 2.999 60 V HA 0.619 4.739 4.120 -0.000 0.000 0.307 60 V C 1.217 177.349 176.094 0.063 0.000 1.084 60 V CA 0.893 63.287 62.300 0.155 0.000 1.155 60 V CB 1.294 33.207 31.823 0.150 0.000 0.975 60 V HN 1.154 nan 8.190 nan 0.000 0.490 61 T N -1.446 113.146 114.554 0.062 0.000 2.838 61 T HA 0.309 4.659 4.350 -0.000 0.000 0.292 61 T C 0.745 175.456 174.700 0.018 0.000 1.113 61 T CA 0.113 62.224 62.100 0.017 0.000 1.008 61 T CB 1.542 70.407 68.868 -0.006 0.000 1.259 61 T HN 0.821 nan 8.240 nan 0.000 0.520 62 T N -1.171 113.378 114.554 -0.008 0.000 3.227 62 T HA 0.084 4.434 4.350 -0.000 0.000 0.257 62 T C 1.200 175.899 174.700 -0.002 0.000 1.162 62 T CA 0.719 62.811 62.100 -0.014 0.000 1.051 62 T CB -0.761 68.086 68.868 -0.035 0.000 0.953 62 T HN 0.496 nan 8.240 nan 0.000 0.535 63 S N 0.525 116.231 115.700 0.011 0.000 2.523 63 S HA 0.201 4.670 4.470 -0.000 0.000 0.217 63 S C 0.183 174.809 174.600 0.043 0.000 0.996 63 S CA -0.531 57.679 58.200 0.016 0.000 0.921 63 S CB 0.236 63.440 63.200 0.006 0.000 0.829 63 S HN 0.532 nan 8.310 nan 0.000 0.495 64 D N 1.445 121.887 120.400 0.071 0.000 2.348 64 D HA 0.454 5.094 4.640 -0.000 0.000 0.249 64 D C -0.359 175.986 176.300 0.075 0.000 1.110 64 D CA -0.080 53.995 54.000 0.125 0.000 0.967 64 D CB 1.431 42.375 40.800 0.240 0.000 1.139 64 D HN -0.090 nan 8.370 nan 0.000 0.466 65 V N 1.062 121.015 119.914 0.064 0.000 2.604 65 V HA 0.251 4.371 4.120 -0.000 0.000 0.305 65 V C 0.004 176.099 176.094 0.001 0.000 1.043 65 V CA -0.856 61.460 62.300 0.026 0.000 0.888 65 V CB 2.217 34.053 31.823 0.022 0.000 0.995 65 V HN 0.236 nan 8.190 nan 0.000 0.429 66 V N 4.964 124.879 119.914 0.002 0.000 2.465 66 V HA 0.417 4.537 4.120 -0.000 0.000 0.279 66 V C -0.175 175.923 176.094 0.006 0.000 1.045 66 V CA -0.358 61.942 62.300 -0.001 0.000 0.938 66 V CB 1.693 33.530 31.823 0.024 0.000 0.986 66 V HN 0.593 nan 8.190 nan 0.000 0.467 67 V N 4.694 124.608 119.914 -0.001 0.000 2.349 67 V HA 0.732 4.852 4.120 -0.000 0.000 0.284 67 V C 0.299 176.420 176.094 0.045 0.000 1.014 67 V CA -0.417 61.885 62.300 0.002 0.000 0.826 67 V CB 1.336 33.128 31.823 -0.051 0.000 1.009 67 V HN 0.988 nan 8.190 nan 0.000 0.431 68 A N 3.215 126.075 122.820 0.068 0.000 2.320 68 A HA 0.869 5.189 4.320 -0.000 0.000 0.334 68 A C 1.174 178.810 177.584 0.087 0.000 1.147 68 A CA 0.239 52.334 52.037 0.097 0.000 0.820 68 A CB 1.292 20.356 19.000 0.107 0.000 1.218 68 A HN 1.911 nan 8.150 nan 0.000 0.482 69 G N -0.030 108.828 108.800 0.096 0.000 2.234 69 G HA2 -0.199 3.760 3.960 -0.000 0.000 0.235 69 G HA3 -0.199 3.760 3.960 -0.000 0.000 0.235 69 G C 0.295 175.269 174.900 0.125 0.000 0.997 69 G CA 0.493 45.643 45.100 0.083 0.000 0.623 69 G HN 0.931 nan 8.290 nan 0.000 0.514 70 E N -0.844 119.456 120.200 0.167 0.000 2.374 70 E HA 0.635 4.985 4.350 -0.000 0.000 0.260 70 E C 0.636 177.513 176.600 0.462 0.000 1.101 70 E CA -0.150 56.380 56.400 0.217 0.000 0.907 70 E CB 0.426 30.160 29.700 0.056 0.000 1.014 70 E HN 0.425 nan 8.360 nan 0.000 0.427 71 F N 0.782 120.901 119.950 0.281 0.000 2.157 71 F HA 0.209 4.736 4.527 0.001 0.000 0.277 71 F C -0.333 175.692 175.800 0.375 0.000 0.904 71 F CA -0.321 57.877 58.000 0.330 0.000 1.121 71 F CB 0.700 39.773 39.000 0.121 0.000 1.195 71 F HN 0.347 nan 8.300 nan 0.000 0.726 72 D N 1.892 122.389 120.400 0.161 0.000 2.329 72 D HA 0.184 4.824 4.640 -0.000 0.000 0.232 72 D C 0.106 176.386 176.300 -0.032 0.000 1.088 72 D CA -0.022 53.957 54.000 -0.036 0.000 0.835 72 D CB 1.799 42.677 40.800 0.130 0.000 1.078 72 D HN 0.468 nan 8.370 nan 0.000 0.495 73 Q N 1.954 121.657 119.800 -0.162 0.000 2.451 73 Q HA 0.059 4.398 4.340 -0.000 0.000 0.206 73 Q C 1.626 177.532 176.000 -0.156 0.000 0.947 73 Q CA 0.218 55.863 55.803 -0.263 0.000 0.937 73 Q CB 0.651 29.077 28.738 -0.521 0.000 1.025 73 Q HN 0.577 nan 8.270 nan 0.000 0.511 74 G N 0.597 109.338 108.800 -0.097 0.000 2.411 74 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.213 74 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.213 74 G C 0.651 175.535 174.900 -0.027 0.000 1.166 74 G CA -0.141 44.924 45.100 -0.057 0.000 0.802 74 G HN 0.127 nan 8.290 nan 0.000 0.533 75 S N 0.219 115.918 115.700 -0.002 0.000 2.537 75 S HA 0.254 4.724 4.470 -0.000 0.000 0.286 75 S C 1.434 176.037 174.600 0.006 0.000 1.299 75 S CA 0.128 58.340 58.200 0.019 0.000 1.067 75 S CB 1.581 64.816 63.200 0.058 0.000 0.864 75 S HN 0.316 nan 8.310 nan 0.000 0.494 76 S N 2.690 118.393 115.700 0.005 0.000 2.404 76 S HA 0.032 4.502 4.470 -0.000 0.000 0.223 76 S C 1.192 175.797 174.600 0.008 0.000 1.040 76 S CA 0.242 58.443 58.200 0.000 0.000 0.957 76 S CB -0.005 63.194 63.200 -0.001 0.000 0.826 76 S HN 0.580 nan 8.310 nan 0.000 0.491 77 S N 2.289 117.998 115.700 0.014 0.000 3.455 77 S HA 0.251 4.721 4.470 -0.000 0.000 0.288 77 S C -0.730 173.885 174.600 0.024 0.000 1.231 77 S CA -0.033 58.177 58.200 0.016 0.000 1.031 77 S CB -0.688 62.521 63.200 0.014 0.000 1.570 77 S HN 0.506 nan 8.310 nan 0.000 0.519 78 E N 2.147 122.361 120.200 0.024 0.000 2.363 78 E HA 0.148 4.497 4.350 -0.000 0.000 0.281 78 E C -1.036 175.579 176.600 0.026 0.000 0.953 78 E CA -0.758 55.661 56.400 0.032 0.000 0.778 78 E CB 1.448 31.180 29.700 0.053 0.000 1.220 78 E HN 0.290 nan 8.360 nan 0.000 0.431 79 K N 2.621 123.036 120.400 0.025 0.000 2.449 79 K HA 0.199 4.519 4.320 -0.000 0.000 0.237 79 K C 0.303 176.922 176.600 0.032 0.000 1.265 79 K CA 0.089 56.390 56.287 0.024 0.000 1.193 79 K CB -0.844 31.667 32.500 0.019 0.000 1.515 79 K HN 0.358 nan 8.250 nan 0.000 0.259 80 I N -1.258 119.331 120.570 0.031 0.000 2.353 80 I HA 0.181 4.351 4.170 -0.000 0.000 0.293 80 I C -0.413 175.722 176.117 0.031 0.000 0.992 80 I CA -0.862 60.459 61.300 0.034 0.000 1.268 80 I CB 1.046 39.062 38.000 0.025 0.000 1.387 80 I HN 0.197 nan 8.210 nan 0.000 0.478 81 Q N 5.916 125.742 119.800 0.043 0.000 2.261 81 Q HA 0.311 4.651 4.340 -0.000 0.000 0.252 81 Q C -0.513 175.508 176.000 0.034 0.000 0.915 81 Q CA -0.594 55.235 55.803 0.043 0.000 0.915 81 Q CB 1.762 30.540 28.738 0.066 0.000 1.204 81 Q HN 0.500 nan 8.270 nan 0.000 0.421 82 K N 4.686 125.100 120.400 0.024 0.000 2.562 82 K HA 0.265 4.585 4.320 -0.000 0.000 0.206 82 K C -1.080 175.529 176.600 0.015 0.000 1.033 82 K CA -0.217 56.079 56.287 0.014 0.000 1.029 82 K CB 0.091 32.594 32.500 0.006 0.000 1.393 82 K HN 0.619 nan 8.250 nan 0.000 0.539 83 L N 1.648 122.884 121.223 0.021 0.000 2.468 83 L HA 0.408 4.748 4.340 -0.000 0.000 0.254 83 L C 0.523 177.397 176.870 0.007 0.000 1.171 83 L CA -0.561 54.289 54.840 0.016 0.000 0.809 83 L CB 0.354 42.428 42.059 0.025 0.000 1.155 83 L HN 0.218 nan 8.230 nan 0.000 0.473 84 K N 0.743 121.141 120.400 -0.004 0.000 2.281 84 K HA 0.604 4.923 4.320 -0.000 0.000 0.242 84 K C -1.109 175.477 176.600 -0.023 0.000 0.971 84 K CA -0.768 55.514 56.287 -0.009 0.000 0.834 84 K CB 2.182 34.676 32.500 -0.011 0.000 1.181 84 K HN 0.342 nan 8.250 nan 0.000 0.435 85 I N 2.112 122.670 120.570 -0.020 0.000 2.325 85 I HA 0.092 4.262 4.170 -0.000 0.000 0.291 85 I C 0.859 176.944 176.117 -0.053 0.000 1.019 85 I CA 0.107 61.386 61.300 -0.035 0.000 1.302 85 I CB 1.646 39.639 38.000 -0.011 0.000 1.401 85 I HN 0.805 nan 8.210 nan 0.000 0.485 86 A N 6.392 129.162 122.820 -0.083 0.000 1.871 86 A HA 0.198 4.517 4.320 -0.000 0.000 0.211 86 A C 0.818 178.340 177.584 -0.103 0.000 1.207 86 A CA 0.937 52.922 52.037 -0.087 0.000 0.620 86 A CB 0.178 19.115 19.000 -0.105 0.000 0.860 86 A HN 0.641 nan 8.150 nan 0.000 0.450 87 K N -0.432 119.891 120.400 -0.129 0.000 2.482 87 K HA 0.559 4.878 4.320 -0.000 0.000 0.251 87 K C -1.869 174.602 176.600 -0.214 0.000 0.936 87 K CA -0.445 55.701 56.287 -0.234 0.000 0.791 87 K CB 2.841 35.125 32.500 -0.360 0.000 1.213 87 K HN 0.010 nan 8.250 nan 0.000 0.428 88 V N 4.406 124.173 119.914 -0.245 0.000 2.350 88 V HA 0.356 4.476 4.120 -0.000 0.000 0.276 88 V C -0.929 175.058 176.094 -0.178 0.000 1.028 88 V CA -0.560 61.685 62.300 -0.092 0.000 0.860 88 V CB 0.336 32.136 31.823 -0.038 0.000 0.990 88 V HN 0.567 nan 8.190 nan 0.000 0.453 89 F N 4.299 124.311 119.950 0.104 0.000 2.309 89 F HA 0.414 4.941 4.527 -0.001 0.000 0.366 89 F C 0.615 176.466 175.800 0.085 0.000 1.104 89 F CA -0.496 57.572 58.000 0.113 0.000 1.179 89 F CB 0.785 39.887 39.000 0.171 0.000 1.437 89 F HN 0.325 nan 8.300 nan 0.000 0.528 90 K N 2.461 122.970 120.400 0.181 0.000 2.276 90 K HA 0.101 4.420 4.320 -0.000 0.000 0.283 90 K C 0.240 176.937 176.600 0.162 0.000 1.044 90 K CA -0.591 55.779 56.287 0.139 0.000 0.944 90 K CB 0.491 33.053 32.500 0.103 0.000 1.012 90 K HN 0.415 nan 8.250 nan 0.000 0.472 91 N N 2.341 121.127 118.700 0.144 0.000 2.452 91 N HA -0.073 4.666 4.740 -0.000 0.000 0.266 91 N C 0.532 176.141 175.510 0.165 0.000 1.209 91 N CA 0.398 53.536 53.050 0.145 0.000 0.929 91 N CB 0.874 39.436 38.487 0.125 0.000 1.063 91 N HN 0.629 nan 8.380 nan 0.000 0.472 92 S N 3.817 119.597 115.700 0.134 0.000 2.402 92 S HA -0.200 4.269 4.470 -0.000 0.000 0.233 92 S C 1.181 175.845 174.600 0.106 0.000 1.030 92 S CA 1.208 59.476 58.200 0.113 0.000 1.003 92 S CB -0.168 63.084 63.200 0.087 0.000 0.813 92 S HN 0.683 nan 8.310 nan 0.000 0.477 93 K N 0.213 120.678 120.400 0.110 0.000 2.444 93 K HA 0.187 4.507 4.320 -0.000 0.000 0.193 93 K C 0.144 176.812 176.600 0.114 0.000 1.024 93 K CA -0.306 56.033 56.287 0.088 0.000 1.077 93 K CB -0.036 32.505 32.500 0.069 0.000 0.833 93 K HN 0.503 nan 8.250 nan 0.000 0.517 94 Y N 2.024 122.351 120.300 0.044 0.000 2.597 94 Y HA 0.019 4.569 4.550 -0.001 0.000 0.336 94 Y C -0.175 175.750 175.900 0.041 0.000 1.216 94 Y CA -0.638 57.491 58.100 0.049 0.000 1.463 94 Y CB 0.322 38.821 38.460 0.065 0.000 1.303 94 Y HN -0.063 nan 8.280 nan 0.000 0.576 95 N N 3.118 121.369 118.700 -0.749 0.000 2.443 95 N HA 0.164 4.904 4.740 -0.000 0.000 0.269 95 N C 0.047 175.003 175.510 -0.924 0.000 0.985 95 N CA -0.058 52.587 53.050 -0.676 0.000 0.921 95 N CB 1.680 40.003 38.487 -0.274 0.000 1.195 95 N HN 0.801 nan 8.380 nan 0.000 0.492 96 S N 3.131 118.424 115.700 -0.679 0.000 2.383 96 S HA -0.089 4.381 4.470 -0.000 0.000 0.229 96 S C 1.778 176.270 174.600 -0.179 0.000 1.030 96 S CA 1.016 59.001 58.200 -0.359 0.000 1.002 96 S CB 0.051 63.155 63.200 -0.159 0.000 0.829 96 S HN 0.593 nan 8.310 nan 0.000 0.467 97 L N 0.923 122.048 121.223 -0.163 0.000 2.168 97 L HA 0.025 4.364 4.340 -0.000 0.000 0.203 97 L C 2.618 179.442 176.870 -0.077 0.000 1.078 97 L CA 1.362 56.147 54.840 -0.092 0.000 0.780 97 L CB -0.866 41.150 42.059 -0.071 0.000 0.939 97 L HN 0.409 nan 8.230 nan 0.000 0.451 98 T N -3.095 111.402 114.554 -0.094 0.000 3.065 98 T HA 0.206 4.556 4.350 -0.000 0.000 0.252 98 T C 1.135 175.816 174.700 -0.031 0.000 1.099 98 T CA -0.089 61.978 62.100 -0.055 0.000 1.063 98 T CB 0.088 68.929 68.868 -0.044 0.000 0.948 98 T HN 0.257 nan 8.240 nan 0.000 0.506 99 I N -0.042 120.499 120.570 -0.048 0.000 5.740 99 I HA -0.239 3.930 4.170 -0.000 0.000 0.126 99 I C 0.159 176.379 176.117 0.171 0.000 1.816 99 I CA 0.050 61.411 61.300 0.103 0.000 2.039 99 I CB -2.528 35.513 38.000 0.069 0.000 3.384 99 I HN 0.292 nan 8.210 nan 0.000 0.170 100 N N 2.341 121.090 118.700 0.081 0.000 2.515 100 N HA 0.322 5.062 4.740 -0.000 0.000 0.279 100 N C 0.518 176.155 175.510 0.211 0.000 1.164 100 N CA 0.120 53.236 53.050 0.110 0.000 0.982 100 N CB 0.488 39.000 38.487 0.041 0.000 1.170 100 N HN 0.228 nan 8.380 nan 0.000 0.474 101 N N 0.782 119.585 118.700 0.173 0.000 2.725 101 N HA -0.224 4.516 4.740 -0.000 0.000 0.251 101 N C -1.322 174.352 175.510 0.273 0.000 1.031 101 N CA 0.542 53.700 53.050 0.180 0.000 0.720 101 N CB -1.102 37.475 38.487 0.150 0.000 0.930 101 N HN 0.629 nan 8.380 nan 0.000 0.543 102 D N 1.178 121.714 120.400 0.226 0.000 2.619 102 D HA 0.434 5.073 4.640 -0.000 0.000 0.224 102 D C 0.039 176.318 176.300 -0.034 0.000 1.133 102 D CA -0.036 53.991 54.000 0.046 0.000 1.017 102 D CB -0.243 40.634 40.800 0.129 0.000 1.077 102 D HN 0.517 nan 8.370 nan 0.000 0.503 103 I N 0.462 121.008 120.570 -0.040 0.000 2.894 103 I HA 0.471 4.641 4.170 -0.000 0.000 0.302 103 I C -1.318 174.797 176.117 -0.003 0.000 1.188 103 I CA -0.319 60.973 61.300 -0.014 0.000 1.014 103 I CB 2.372 40.384 38.000 0.020 0.000 1.242 103 I HN -0.053 nan 8.210 nan 0.000 0.430 104 T N 6.341 120.910 114.554 0.025 0.000 3.295 104 T HA 0.435 4.785 4.350 -0.000 0.000 0.331 104 T C -1.012 173.771 174.700 0.139 0.000 1.142 104 T CA -0.444 61.705 62.100 0.082 0.000 1.078 104 T CB 1.251 70.140 68.868 0.036 0.000 1.150 104 T HN 0.316 nan 8.240 nan 0.000 0.465 105 L N 3.452 124.818 121.223 0.238 0.000 2.343 105 L HA 0.660 5.000 4.340 -0.000 0.000 0.275 105 L C -0.626 176.516 176.870 0.454 0.000 1.056 105 L CA -1.002 54.036 54.840 0.331 0.000 0.804 105 L CB 1.175 43.426 42.059 0.321 0.000 1.203 105 L HN 0.413 nan 8.230 nan 0.000 0.440 106 L N 3.005 124.462 121.223 0.390 0.000 2.343 106 L HA 0.407 4.747 4.340 -0.000 0.000 0.278 106 L C -0.285 176.608 176.870 0.038 0.000 0.996 106 L CA -0.493 54.488 54.840 0.236 0.000 0.831 106 L CB 1.934 44.069 42.059 0.126 0.000 1.232 106 L HN 0.495 nan 8.230 nan 0.000 0.413 107 K N 4.521 124.831 120.400 -0.150 0.000 2.285 107 K HA 0.423 4.742 4.320 -0.000 0.000 0.286 107 K C -0.576 175.784 176.600 -0.400 0.000 1.072 107 K CA -0.527 55.320 56.287 -0.732 0.000 0.913 107 K CB 0.653 32.724 32.500 -0.715 0.000 1.067 107 K HN 0.540 nan 8.250 nan 0.000 0.479 108 L N 3.620 124.603 121.223 -0.400 0.000 2.462 108 L HA -0.027 4.313 4.340 -0.000 0.000 0.272 108 L C 1.630 178.396 176.870 -0.172 0.000 1.166 108 L CA -0.059 54.660 54.840 -0.201 0.000 0.880 108 L CB 1.212 43.193 42.059 -0.130 0.000 1.142 108 L HN 0.815 nan 8.230 nan 0.000 0.473 109 S N 1.529 117.165 115.700 -0.106 0.000 2.402 109 S HA -0.076 4.394 4.470 -0.000 0.000 0.229 109 S C 0.748 175.310 174.600 -0.064 0.000 1.021 109 S CA 1.290 59.443 58.200 -0.078 0.000 0.974 109 S CB -0.066 63.104 63.200 -0.051 0.000 0.800 109 S HN 0.831 nan 8.310 nan 0.000 0.484 110 T N 0.201 114.722 114.554 -0.055 0.000 3.066 110 T HA 0.771 5.121 4.350 -0.000 0.000 0.318 110 T C -0.401 174.280 174.700 -0.032 0.000 0.979 110 T CA -0.350 61.728 62.100 -0.037 0.000 1.025 110 T CB 1.225 70.081 68.868 -0.019 0.000 1.002 110 T HN 0.351 nan 8.240 nan 0.000 0.453 111 A N 2.910 125.703 122.820 -0.045 0.000 2.586 111 A HA 0.547 4.867 4.320 -0.000 0.000 0.231 111 A C 1.020 178.599 177.584 -0.009 0.000 1.055 111 A CA 0.040 52.049 52.037 -0.047 0.000 0.756 111 A CB -0.497 18.452 19.000 -0.084 0.000 0.988 111 A HN 1.614 nan 8.150 nan 0.000 0.509 112 A N 2.184 125.028 122.820 0.041 0.000 2.371 112 A HA 0.532 4.852 4.320 -0.000 0.000 0.257 112 A C 0.617 178.260 177.584 0.098 0.000 1.089 112 A CA -0.102 52.030 52.037 0.158 0.000 0.794 112 A CB 0.105 19.356 19.000 0.419 0.000 1.029 112 A HN 0.975 nan 8.150 nan 0.000 0.488 113 S N 2.071 117.865 115.700 0.157 0.000 2.411 113 S HA 0.411 4.880 4.470 -0.000 0.000 0.294 113 S C -0.560 174.235 174.600 0.326 0.000 1.115 113 S CA -0.252 58.024 58.200 0.126 0.000 1.071 113 S CB -0.293 62.959 63.200 0.087 0.000 0.967 113 S HN 0.400 nan 8.310 nan 0.000 0.488 114 F N 3.603 123.577 119.950 0.041 0.000 2.533 114 F HA 0.217 4.744 4.527 -0.000 0.000 0.378 114 F C 1.468 177.286 175.800 0.030 0.000 1.070 114 F CA -1.005 57.022 58.000 0.045 0.000 1.172 114 F CB -0.429 38.605 39.000 0.057 0.000 1.085 114 F HN 0.569 nan 8.300 nan 0.000 0.552 115 S N 3.322 119.131 115.700 0.181 0.000 2.702 115 S HA 0.351 4.821 4.470 -0.000 0.000 0.272 115 S C 0.541 175.162 174.600 0.034 0.000 1.068 115 S CA -0.445 57.807 58.200 0.087 0.000 0.964 115 S CB 1.033 64.268 63.200 0.058 0.000 1.307 115 S HN 0.577 nan 8.310 nan 0.000 0.567 116 Q N -0.320 119.479 119.800 -0.003 0.000 2.280 116 Q HA 0.251 4.591 4.340 -0.000 0.000 0.201 116 Q C 0.643 176.595 176.000 -0.081 0.000 0.890 116 Q CA 0.543 56.323 55.803 -0.039 0.000 0.947 116 Q CB -0.156 28.558 28.738 -0.040 0.000 1.081 116 Q HN 0.786 nan 8.270 nan 0.000 0.502 117 T N -4.151 110.362 114.554 -0.068 0.000 3.058 117 T HA 0.302 4.652 4.350 -0.000 0.000 0.278 117 T C 0.206 174.854 174.700 -0.086 0.000 0.974 117 T CA -0.158 61.889 62.100 -0.088 0.000 0.893 117 T CB 0.689 69.526 68.868 -0.052 0.000 1.138 117 T HN 0.033 nan 8.240 nan 0.000 0.529 118 V N 1.922 121.788 119.914 -0.081 0.000 2.384 118 V HA 0.528 4.648 4.120 -0.000 0.000 0.257 118 V C 0.163 176.037 176.094 -0.366 0.000 0.969 118 V CA -0.586 61.642 62.300 -0.121 0.000 0.910 118 V CB 0.413 32.259 31.823 0.038 0.000 1.150 118 V HN 0.431 nan 8.190 nan 0.000 0.481 119 S N 1.950 117.412 115.700 -0.397 0.000 2.521 119 S HA 0.938 5.408 4.470 -0.000 0.000 0.278 119 S C 0.109 174.328 174.600 -0.636 0.000 1.140 119 S CA 0.330 58.249 58.200 -0.468 0.000 1.028 119 S CB 1.677 64.801 63.200 -0.128 0.000 1.203 119 S HN 0.946 nan 8.310 nan 0.000 0.491 120 A N 0.206 122.916 122.820 -0.183 0.000 2.515 120 A HA 0.699 5.019 4.320 -0.000 0.000 0.298 120 A C -0.828 176.859 177.584 0.172 0.000 1.059 120 A CA -0.515 51.539 52.037 0.028 0.000 0.698 120 A CB 1.287 20.366 19.000 0.132 0.000 1.289 120 A HN 0.707 nan 8.150 nan 0.000 0.404 121 V N 0.647 120.569 119.914 0.014 0.000 2.997 121 V HA 0.434 4.554 4.120 -0.000 0.000 0.311 121 V C -0.050 175.919 176.094 -0.209 0.000 1.066 121 V CA -0.467 61.599 62.300 -0.390 0.000 1.039 121 V CB 1.297 32.540 31.823 -0.967 0.000 1.081 121 V HN 1.012 nan 8.190 nan 0.000 0.467 122 C N 5.754 124.909 119.300 -0.242 0.000 2.347 122 C HA 0.462 4.922 4.460 -0.000 0.000 0.353 122 C C 0.255 175.178 174.990 -0.112 0.000 1.273 122 C CA -0.877 58.070 59.018 -0.117 0.000 1.861 122 C CB -0.453 27.241 27.740 -0.076 0.000 2.420 122 C HN 0.717 nan 8.230 nan 0.000 0.542 123 L N 6.777 127.961 121.223 -0.065 0.000 2.380 123 L HA 0.314 4.654 4.340 -0.000 0.000 0.273 123 L C -1.133 175.734 176.870 -0.005 0.000 1.138 123 L CA -0.858 53.952 54.840 -0.051 0.000 0.832 123 L CB 0.441 42.473 42.059 -0.046 0.000 1.124 123 L HN 0.585 nan 8.230 nan 0.000 0.454 124 P HA 0.163 nan 4.420 nan 0.000 0.277 124 P C -0.905 176.433 177.300 0.065 0.000 1.276 124 P CA -0.534 62.647 63.100 0.134 0.000 0.788 124 P CB 0.888 32.764 31.700 0.293 0.000 1.114 125 S N -1.722 114.007 115.700 0.048 0.000 2.565 125 S HA 0.503 4.973 4.470 -0.000 0.000 0.290 125 S C 1.236 175.841 174.600 0.009 0.000 1.150 125 S CA -0.209 57.995 58.200 0.006 0.000 1.058 125 S CB 1.296 64.484 63.200 -0.019 0.000 1.032 125 S HN 0.595 nan 8.310 nan 0.000 0.510 126 A N 2.491 125.310 122.820 -0.002 0.000 2.032 126 A HA -0.065 4.255 4.320 -0.000 0.000 0.221 126 A C 2.115 179.693 177.584 -0.010 0.000 1.165 126 A CA 1.991 54.028 52.037 0.000 0.000 0.645 126 A CB -1.357 17.638 19.000 -0.009 0.000 0.807 126 A HN 0.913 nan 8.150 nan 0.000 0.453 127 S N 0.164 115.848 115.700 -0.027 0.000 2.461 127 S HA -0.021 4.449 4.470 -0.000 0.000 0.228 127 S C 0.463 175.016 174.600 -0.079 0.000 1.005 127 S CA 0.082 58.255 58.200 -0.045 0.000 0.942 127 S CB -0.248 62.924 63.200 -0.046 0.000 0.776 127 S HN 0.581 nan 8.310 nan 0.000 0.514 128 D N 2.367 122.705 120.400 -0.104 0.000 2.423 128 D HA 0.201 4.841 4.640 -0.000 0.000 0.238 128 D C -0.500 175.622 176.300 -0.297 0.000 1.142 128 D CA 0.661 54.511 54.000 -0.250 0.000 0.884 128 D CB 0.697 41.297 40.800 -0.334 0.000 1.199 128 D HN 0.177 nan 8.370 nan 0.000 0.438 129 D N 1.054 121.175 120.400 -0.465 0.000 2.358 129 D HA 0.179 4.819 4.640 -0.000 0.000 0.253 129 D C -1.192 174.871 176.300 -0.395 0.000 1.288 129 D CA -0.523 53.292 54.000 -0.308 0.000 0.950 129 D CB 0.024 40.731 40.800 -0.155 0.000 1.197 129 D HN 0.041 nan 8.370 nan 0.000 0.550 130 F N 2.634 122.575 119.950 -0.015 0.000 2.405 130 F HA 0.472 4.999 4.527 0.000 0.000 0.358 130 F C 1.262 177.056 175.800 -0.011 0.000 1.151 130 F CA -0.872 57.120 58.000 -0.014 0.000 1.161 130 F CB 0.568 39.557 39.000 -0.018 0.000 1.245 130 F HN 0.327 nan 8.300 nan 0.000 0.545 131 A N 2.788 125.664 122.820 0.093 0.000 2.561 131 A HA 0.420 4.740 4.320 -0.000 0.000 0.234 131 A C 0.528 178.155 177.584 0.072 0.000 1.055 131 A CA -0.132 51.940 52.037 0.058 0.000 0.756 131 A CB -0.171 18.847 19.000 0.030 0.000 0.986 131 A HN 0.902 nan 8.150 nan 0.000 0.505 132 A N 1.663 124.512 122.820 0.048 0.000 2.454 132 A HA 0.539 4.859 4.320 -0.000 0.000 0.260 132 A C 1.471 179.073 177.584 0.031 0.000 1.106 132 A CA 0.678 52.738 52.037 0.039 0.000 0.780 132 A CB -0.505 18.512 19.000 0.027 0.000 1.044 132 A HN 2.677 nan 8.150 nan 0.000 0.498 133 G N 1.824 110.641 108.800 0.029 0.000 2.428 133 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.199 133 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.199 133 G C 0.475 175.392 174.900 0.028 0.000 1.005 133 G CA 0.053 45.166 45.100 0.023 0.000 0.671 133 G HN 1.099 nan 8.290 nan 0.000 0.485 134 T N 3.016 117.596 114.554 0.043 0.000 2.905 134 T HA 0.399 4.749 4.350 -0.000 0.000 0.299 134 T C 0.521 175.240 174.700 0.032 0.000 1.024 134 T CA 1.213 63.344 62.100 0.052 0.000 1.151 134 T CB 0.849 69.773 68.868 0.093 0.000 0.987 134 T HN 0.306 nan 8.240 nan 0.000 0.535 135 T N 4.624 119.196 114.554 0.030 0.000 2.739 135 T HA 0.320 4.670 4.350 -0.000 0.000 0.298 135 T C 0.536 175.243 174.700 0.012 0.000 0.929 135 T CA -0.652 61.458 62.100 0.018 0.000 1.014 135 T CB -0.305 68.578 68.868 0.024 0.000 0.914 135 T HN 0.671 nan 8.240 nan 0.000 0.509 136 C N 2.932 122.221 119.300 -0.018 0.000 2.484 136 C HA 0.855 5.315 4.460 -0.000 0.000 0.409 136 C C 0.396 175.349 174.990 -0.061 0.000 1.434 136 C CA -0.659 58.331 59.018 -0.046 0.000 1.913 136 C CB 1.163 28.846 27.740 -0.096 0.000 2.028 136 C HN 0.608 nan 8.230 nan 0.000 0.516 137 V N 0.109 119.954 119.914 -0.114 0.000 2.876 137 V HA 0.721 4.841 4.120 -0.000 0.000 0.312 137 V C -0.242 175.689 176.094 -0.271 0.000 1.085 137 V CA -0.229 61.957 62.300 -0.191 0.000 0.945 137 V CB 1.934 33.597 31.823 -0.267 0.000 1.017 137 V HN 0.968 nan 8.190 nan 0.000 0.428 138 T N 1.890 116.277 114.554 -0.278 0.000 2.893 138 T HA 0.821 5.171 4.350 -0.000 0.000 0.291 138 T C -0.452 174.041 174.700 -0.345 0.000 1.028 138 T CA 0.155 62.097 62.100 -0.263 0.000 0.995 138 T CB 1.739 70.510 68.868 -0.161 0.000 1.051 138 T HN 1.135 nan 8.240 nan 0.000 0.470 139 T N 0.103 114.454 114.554 -0.338 0.000 2.838 139 T HA 0.952 5.302 4.350 -0.000 0.000 0.292 139 T C 0.109 174.644 174.700 -0.275 0.000 1.113 139 T CA -0.255 61.615 62.100 -0.385 0.000 1.008 139 T CB 1.488 70.012 68.868 -0.574 0.000 1.259 139 T HN 1.414 nan 8.240 nan 0.000 0.520 140 G N -1.005 107.580 108.800 -0.358 0.000 2.352 140 G HA2 0.305 4.264 3.960 -0.000 0.000 0.302 140 G HA3 0.305 4.264 3.960 -0.000 0.000 0.302 140 G C -1.434 173.275 174.900 -0.319 0.000 1.370 140 G CA -0.819 44.118 45.100 -0.271 0.000 0.918 140 G HN 0.714 nan 8.290 nan 0.000 0.610 141 W N 1.307 122.541 121.300 -0.111 0.000 2.937 141 W HA 0.445 5.104 4.660 -0.002 0.000 0.435 141 W C 0.966 177.398 176.519 -0.146 0.000 0.912 141 W CA -0.172 57.044 57.345 -0.214 0.000 2.209 141 W CB 1.013 30.188 29.460 -0.475 0.000 1.144 141 W HN 0.835 nan 8.180 nan 0.000 0.762 142 G N 0.622 109.491 108.800 0.115 0.000 2.537 142 G HA2 0.394 4.353 3.960 -0.000 0.000 0.273 142 G HA3 0.394 4.353 3.960 -0.000 0.000 0.273 142 G C 0.127 175.074 174.900 0.078 0.000 1.189 142 G CA -0.744 44.425 45.100 0.115 0.000 0.881 142 G HN -0.002 nan 8.290 nan 0.000 0.535 143 L N -0.169 121.112 121.223 0.096 0.000 2.640 143 L HA -0.105 4.235 4.340 -0.000 0.000 0.300 143 L C 1.762 178.672 176.870 0.066 0.000 1.259 143 L CA 0.626 55.519 54.840 0.088 0.000 0.879 143 L CB 0.157 42.296 42.059 0.134 0.000 1.125 143 L HN 0.746 nan 8.230 nan 0.000 0.507 144 T N -0.048 114.536 114.554 0.049 0.000 3.060 144 T HA 0.171 4.521 4.350 -0.000 0.000 0.249 144 T C 0.525 175.252 174.700 0.045 0.000 1.079 144 T CA -0.099 62.022 62.100 0.034 0.000 1.013 144 T CB 0.204 69.082 68.868 0.017 0.000 0.975 144 T HN 0.588 nan 8.240 nan 0.000 0.518 145 R N -0.223 120.318 120.500 0.067 0.000 2.604 145 R HA 0.385 4.725 4.340 -0.000 0.000 0.261 145 R C -1.737 174.643 176.300 0.132 0.000 1.080 145 R CA -0.761 55.389 56.100 0.083 0.000 0.917 145 R CB 1.351 31.679 30.300 0.046 0.000 1.252 145 R HN 0.111 nan 8.270 nan 0.000 0.456 146 Y N 0.000 120.312 120.300 0.020 0.000 2.660 146 Y HA 0.000 4.552 4.550 0.004 0.000 0.201 146 Y CA 0.000 58.115 58.100 0.025 0.000 1.940 146 Y CB 0.000 38.473 38.460 0.022 0.000 1.050 146 Y HN 0.000 nan 8.280 nan 0.000 0.758