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 3obl_1_B DATA FIRST_RESID 2 DATA SEQUENCE ALYNVENQWG GSSAPWNEGG QWEIGSRSDQ NVVAINVESG DDGQTLNGTM DATA SEQUENCE TYAGEGPIGF RATLLGNNSY EVENQWGGDS APWHSGGNWI LGSRENQNVV DATA SEQUENCE AINVESGDDG QTLNGTMTYA GEGPIGFKGT LT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.601 177.584 0.028 0.000 1.274 2 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 2 A CB 0.000 18.960 19.000 -0.067 0.000 0.831 3 L N 1.643 122.833 121.223 -0.055 0.000 2.326 3 L HA 0.635 4.974 4.340 -0.002 0.000 0.278 3 L C -0.717 176.086 176.870 -0.111 0.000 1.092 3 L CA 0.237 55.092 54.840 0.024 0.000 0.810 3 L CB 0.125 42.195 42.059 0.017 0.000 1.153 3 L HN 0.599 nan 8.230 nan 0.000 0.439 4 Y N 1.044 121.380 120.300 0.060 0.000 2.425 4 Y HA 0.370 4.918 4.550 -0.003 0.000 0.344 4 Y C 0.211 176.109 175.900 -0.003 0.000 0.969 4 Y CA -0.872 57.235 58.100 0.011 0.000 1.052 4 Y CB 1.741 40.199 38.460 -0.003 0.000 1.215 4 Y HN 0.566 nan 8.280 nan 0.000 0.451 5 N N 1.532 120.276 118.700 0.073 0.000 2.419 5 N HA 0.467 5.206 4.740 -0.002 0.000 0.264 5 N C -1.622 173.816 175.510 -0.120 0.000 1.031 5 N CA -0.162 52.893 53.050 0.008 0.000 0.951 5 N CB 0.830 39.308 38.487 -0.015 0.000 1.101 5 N HN 0.364 nan 8.380 nan 0.000 0.488 6 V N 3.002 122.790 119.914 -0.210 0.000 2.483 6 V HA 0.393 4.512 4.120 -0.002 0.000 0.295 6 V C -0.122 175.799 176.094 -0.287 0.000 1.035 6 V CA -0.593 61.393 62.300 -0.523 0.000 0.896 6 V CB 1.423 32.657 31.823 -0.981 0.000 0.986 6 V HN 0.699 nan 8.190 nan 0.000 0.447 7 E N 3.232 123.245 120.200 -0.311 0.000 2.256 7 E HA 0.552 4.901 4.350 -0.002 0.000 0.267 7 E C -1.176 175.532 176.600 0.181 0.000 0.892 7 E CA -0.728 55.663 56.400 -0.014 0.000 0.775 7 E CB 2.222 31.929 29.700 0.012 0.000 1.207 7 E HN 0.751 nan 8.360 nan 0.000 0.420 8 N N 0.898 119.784 118.700 0.311 0.000 2.312 8 N HA 0.295 5.033 4.740 -0.002 0.000 0.296 8 N C -1.496 173.908 175.510 -0.176 0.000 1.193 8 N CA -0.806 52.393 53.050 0.247 0.000 0.773 8 N CB 1.996 40.722 38.487 0.398 0.000 1.435 8 N HN 0.281 nan 8.380 nan 0.000 0.484 9 Q N 1.547 121.055 119.800 -0.486 0.000 2.274 9 Q HA 0.392 4.731 4.340 -0.002 0.000 0.268 9 Q C -2.020 173.775 176.000 -0.341 0.000 1.015 9 Q CA -0.787 54.465 55.803 -0.917 0.000 0.775 9 Q CB 1.354 29.008 28.738 -1.806 0.000 1.256 9 Q HN 0.696 nan 8.270 nan 0.000 0.442 10 W N 2.301 123.454 121.300 -0.244 0.000 2.781 10 W HA 0.809 5.468 4.660 -0.001 0.000 0.345 10 W C 0.507 176.948 176.519 -0.130 0.000 1.085 10 W CA -0.457 56.805 57.345 -0.139 0.000 1.198 10 W CB 0.767 30.191 29.460 -0.060 0.000 1.423 10 W HN 0.789 nan 8.180 nan 0.000 0.532 11 G N 0.308 109.192 108.800 0.142 0.000 2.176 11 G HA2 0.368 4.327 3.960 -0.002 0.000 0.232 11 G HA3 0.368 4.327 3.960 -0.002 0.000 0.232 11 G C 0.581 175.469 174.900 -0.020 0.000 0.986 11 G CA 0.156 45.288 45.100 0.053 0.000 0.643 11 G HN 2.494 nan 8.290 nan 0.000 0.522 12 G N -1.480 107.290 108.800 -0.051 0.000 2.479 12 G HA2 0.389 4.348 3.960 -0.002 0.000 0.686 12 G HA3 0.389 4.348 3.960 -0.002 0.000 0.686 12 G C 0.857 175.693 174.900 -0.106 0.000 1.295 12 G CA 0.813 45.879 45.100 -0.057 0.000 0.922 12 G HN 1.802 nan 8.290 nan 0.000 0.582 13 S N -1.257 114.405 115.700 -0.062 0.000 2.555 13 S HA 0.114 4.583 4.470 -0.002 0.000 0.230 13 S C 1.860 176.436 174.600 -0.041 0.000 0.978 13 S CA 1.795 59.967 58.200 -0.047 0.000 0.934 13 S CB 0.140 63.346 63.200 0.010 0.000 0.766 13 S HN 1.146 nan 8.310 nan 0.000 0.533 14 S N 1.132 116.799 115.700 -0.055 0.000 2.535 14 S HA 0.557 5.025 4.470 -0.002 0.000 0.214 14 S C 0.893 175.444 174.600 -0.081 0.000 0.980 14 S CA 0.059 58.235 58.200 -0.040 0.000 0.907 14 S CB 0.087 63.273 63.200 -0.024 0.000 0.790 14 S HN 0.761 nan 8.310 nan 0.000 0.510 15 A N 2.958 125.683 122.820 -0.158 0.000 2.366 15 A HA 0.549 4.868 4.320 -0.002 0.000 0.249 15 A C -2.467 174.940 177.584 -0.295 0.000 1.084 15 A CA -1.338 50.564 52.037 -0.226 0.000 0.794 15 A CB -0.382 18.442 19.000 -0.294 0.000 1.034 15 A HN 0.099 nan 8.150 nan 0.000 0.491 16 P HA 0.083 nan 4.420 nan 0.000 0.268 16 P C -1.000 176.053 177.300 -0.411 0.000 1.208 16 P CA 0.155 63.125 63.100 -0.217 0.000 0.777 16 P CB 0.284 31.878 31.700 -0.178 0.000 0.875 17 W N 1.373 122.543 121.300 -0.216 0.000 2.381 17 W HA 0.369 5.028 4.660 -0.002 0.000 0.329 17 W C 0.189 176.563 176.519 -0.241 0.000 1.157 17 W CA 0.189 57.392 57.345 -0.236 0.000 1.240 17 W CB 0.465 29.831 29.460 -0.156 0.000 1.199 17 W HN 0.293 nan 8.180 nan 0.000 0.579 18 N N 1.174 119.841 118.700 -0.055 0.000 2.240 18 N HA 0.295 5.033 4.740 -0.002 0.000 0.302 18 N C -1.340 174.227 175.510 0.096 0.000 1.106 18 N CA -1.029 52.000 53.050 -0.034 0.000 0.778 18 N CB 1.432 39.833 38.487 -0.144 0.000 1.431 18 N HN 0.240 nan 8.380 nan 0.000 0.479 19 E N -0.085 120.176 120.200 0.101 0.000 2.376 19 E HA 0.276 4.625 4.350 -0.002 0.000 0.266 19 E C 0.671 177.377 176.600 0.178 0.000 1.009 19 E CA 0.217 56.683 56.400 0.109 0.000 0.902 19 E CB 0.497 30.250 29.700 0.089 0.000 0.972 19 E HN 0.750 nan 8.360 nan 0.000 0.439 20 G N 2.107 111.016 108.800 0.182 0.000 3.651 20 G HA2 0.497 4.456 3.960 -0.002 0.000 0.279 20 G HA3 0.497 4.456 3.960 -0.002 0.000 0.279 20 G C 0.518 175.667 174.900 0.415 0.000 1.024 20 G CA 0.119 45.404 45.100 0.308 0.000 0.813 20 G HN 0.823 nan 8.290 nan 0.000 0.518 21 G N -0.230 108.751 108.800 0.301 0.000 2.685 21 G HA2 -0.096 3.863 3.960 -0.002 0.000 0.387 21 G HA3 -0.096 3.863 3.960 -0.002 0.000 0.387 21 G C -0.547 174.579 174.900 0.377 0.000 1.324 21 G CA -0.288 45.016 45.100 0.341 0.000 0.878 21 G HN 0.668 nan 8.290 nan 0.000 0.527 22 Q N -0.658 119.368 119.800 0.377 0.000 2.325 22 Q HA 0.599 4.937 4.340 -0.002 0.000 0.262 22 Q C -0.951 175.371 176.000 0.536 0.000 0.968 22 Q CA -0.801 55.221 55.803 0.365 0.000 0.877 22 Q CB 0.760 29.627 28.738 0.214 0.000 1.253 22 Q HN 0.550 nan 8.270 nan 0.000 0.448 23 W N 2.002 123.405 121.300 0.171 0.000 2.647 23 W HA 0.453 5.113 4.660 -0.000 0.000 0.353 23 W C -0.487 176.152 176.519 0.199 0.000 1.080 23 W CA -0.760 56.704 57.345 0.199 0.000 1.208 23 W CB 1.312 30.904 29.460 0.219 0.000 1.396 23 W HN 0.533 nan 8.180 nan 0.000 0.573 24 E N 2.228 122.663 120.200 0.391 0.000 2.155 24 E HA 0.438 4.787 4.350 -0.002 0.000 0.264 24 E C -0.881 175.761 176.600 0.071 0.000 0.886 24 E CA -0.538 55.999 56.400 0.229 0.000 0.752 24 E CB 1.593 31.391 29.700 0.163 0.000 1.133 24 E HN 0.081 nan 8.360 nan 0.000 0.414 25 I N 2.382 122.891 120.570 -0.102 0.000 2.478 25 I HA 0.500 4.668 4.170 -0.002 0.000 0.287 25 I C 0.430 176.048 176.117 -0.831 0.000 1.042 25 I CA -0.228 60.667 61.300 -0.675 0.000 1.067 25 I CB 0.948 38.733 38.000 -0.359 0.000 1.233 25 I HN 0.743 nan 8.210 nan 0.000 0.431 26 G N 4.692 112.473 108.800 -1.699 0.000 2.690 26 G HA2 -0.053 3.906 3.960 -0.002 0.000 0.686 26 G HA3 -0.053 3.906 3.960 -0.002 0.000 0.686 26 G C -0.195 174.604 174.900 -0.167 0.000 1.277 26 G CA -0.111 44.674 45.100 -0.525 0.000 0.799 26 G HN 1.025 nan 8.290 nan 0.000 0.613 27 S N -0.737 115.103 115.700 0.234 0.000 3.082 27 S HA 0.524 4.993 4.470 -0.002 0.000 0.253 27 S C 0.351 175.025 174.600 0.124 0.000 0.961 27 S CA -0.082 58.239 58.200 0.202 0.000 1.129 27 S CB 0.485 63.891 63.200 0.344 0.000 1.083 27 S HN 0.841 nan 8.310 nan 0.000 0.605 28 R N 0.151 120.694 120.500 0.071 0.000 2.621 28 R HA 0.572 4.911 4.340 -0.002 0.000 0.292 28 R C 0.105 176.395 176.300 -0.017 0.000 0.969 28 R CA -0.518 55.555 56.100 -0.046 0.000 0.887 28 R CB 1.695 31.835 30.300 -0.267 0.000 1.180 28 R HN 0.116 nan 8.270 nan 0.000 0.450 29 S N 0.683 116.366 115.700 -0.027 0.000 2.406 29 S HA -0.069 4.400 4.470 -0.002 0.000 0.228 29 S C 0.596 175.182 174.600 -0.023 0.000 1.020 29 S CA 0.955 59.145 58.200 -0.017 0.000 0.965 29 S CB 0.116 63.307 63.200 -0.016 0.000 0.798 29 S HN 0.580 nan 8.310 nan 0.000 0.488 30 D N 0.628 121.002 120.400 -0.043 0.000 2.369 30 D HA 0.164 4.803 4.640 -0.002 0.000 0.211 30 D C 0.043 176.323 176.300 -0.033 0.000 1.077 30 D CA 0.284 54.261 54.000 -0.039 0.000 0.842 30 D CB 0.486 41.256 40.800 -0.051 0.000 0.947 30 D HN 0.397 nan 8.370 nan 0.000 0.509 31 Q N 0.569 120.351 119.800 -0.029 0.000 2.305 31 Q HA 0.303 4.642 4.340 -0.002 0.000 0.271 31 Q C -0.753 175.340 176.000 0.154 0.000 1.046 31 Q CA -0.664 55.158 55.803 0.032 0.000 0.798 31 Q CB 2.358 31.072 28.738 -0.040 0.000 1.286 31 Q HN -0.121 nan 8.270 nan 0.000 0.435 32 N N 0.363 119.171 118.700 0.180 0.000 2.476 32 N HA 0.352 5.090 4.740 -0.002 0.000 0.275 32 N C -0.598 175.064 175.510 0.254 0.000 1.190 32 N CA -0.369 52.816 53.050 0.225 0.000 0.977 32 N CB 1.435 40.019 38.487 0.162 0.000 1.200 32 N HN 0.228 nan 8.380 nan 0.000 0.515 33 V N 1.542 121.539 119.914 0.138 0.000 2.572 33 V HA 0.023 4.142 4.120 -0.002 0.000 0.291 33 V C 1.475 177.569 176.094 0.000 0.000 1.039 33 V CA -0.037 62.234 62.300 -0.048 0.000 1.055 33 V CB 1.003 32.728 31.823 -0.162 0.000 0.969 33 V HN 0.614 nan 8.190 nan 0.000 0.482 34 V N 1.353 121.258 119.914 -0.015 0.000 3.556 34 V HA 0.809 4.927 4.120 -0.002 0.000 0.287 34 V C 0.428 176.499 176.094 -0.037 0.000 1.422 34 V CA 0.565 62.862 62.300 -0.005 0.000 1.038 34 V CB 0.138 31.974 31.823 0.022 0.000 0.850 34 V HN 1.000 nan 8.190 nan 0.000 0.437 35 A N 0.330 123.111 122.820 -0.064 0.000 2.594 35 A HA 0.866 5.185 4.320 -0.002 0.000 0.296 35 A C -1.371 176.146 177.584 -0.112 0.000 1.061 35 A CA -0.487 51.500 52.037 -0.083 0.000 0.689 35 A CB 1.580 20.546 19.000 -0.056 0.000 1.280 35 A HN 0.349 nan 8.150 nan 0.000 0.406 36 I N 1.637 122.110 120.570 -0.161 0.000 2.607 36 I HA 0.424 4.593 4.170 -0.002 0.000 0.290 36 I C -0.885 175.091 176.117 -0.235 0.000 1.129 36 I CA -0.624 60.539 61.300 -0.228 0.000 1.042 36 I CB 2.555 40.390 38.000 -0.275 0.000 1.242 36 I HN 0.563 nan 8.210 nan 0.000 0.421 37 N N 6.212 124.773 118.700 -0.232 0.000 2.640 37 N HA 0.534 5.273 4.740 -0.002 0.000 0.262 37 N C -1.515 173.879 175.510 -0.193 0.000 1.174 37 N CA -0.319 52.623 53.050 -0.181 0.000 0.791 37 N CB 1.592 40.014 38.487 -0.109 0.000 1.279 37 N HN 0.482 nan 8.380 nan 0.000 0.535 38 V N -0.724 119.051 119.914 -0.232 0.000 3.078 38 V HA 0.804 4.923 4.120 -0.002 0.000 0.311 38 V C -0.466 175.544 176.094 -0.140 0.000 1.138 38 V CA -0.729 61.445 62.300 -0.210 0.000 1.007 38 V CB 2.284 33.869 31.823 -0.395 0.000 1.045 38 V HN 0.416 nan 8.190 nan 0.000 0.432 39 E N 0.691 120.842 120.200 -0.081 0.000 2.433 39 E HA 0.677 5.026 4.350 -0.002 0.000 0.278 39 E C -1.457 175.127 176.600 -0.026 0.000 0.976 39 E CA -0.806 55.562 56.400 -0.053 0.000 0.793 39 E CB 2.338 32.017 29.700 -0.035 0.000 1.311 39 E HN 0.872 nan 8.360 nan 0.000 0.460 40 S N -0.708 114.984 115.700 -0.014 0.000 2.521 40 S HA 0.575 5.044 4.470 -0.002 0.000 0.295 40 S C 0.052 174.656 174.600 0.007 0.000 1.098 40 S CA -0.291 57.912 58.200 0.006 0.000 0.999 40 S CB 1.305 64.519 63.200 0.022 0.000 1.034 40 S HN 0.648 nan 8.310 nan 0.000 0.483 41 G N 1.726 110.530 108.800 0.008 0.000 3.337 41 G HA2 0.198 4.156 3.960 -0.002 0.000 0.246 41 G HA3 0.198 4.156 3.960 -0.002 0.000 0.246 41 G C -0.074 174.831 174.900 0.008 0.000 1.131 41 G CA -0.152 44.952 45.100 0.006 0.000 0.773 41 G HN 0.777 nan 8.290 nan 0.000 0.544 42 D N -1.170 119.239 120.400 0.015 0.000 2.819 42 D HA 0.173 4.812 4.640 -0.002 0.000 0.326 42 D C 0.129 176.444 176.300 0.024 0.000 1.408 42 D CA -0.810 53.199 54.000 0.014 0.000 0.811 42 D CB -0.040 40.765 40.800 0.008 0.000 1.148 42 D HN -0.094 nan 8.370 nan 0.000 0.457 43 D N -0.027 120.391 120.400 0.030 0.000 2.945 43 D HA -0.138 4.500 4.640 -0.002 0.000 0.225 43 D C 1.306 177.645 176.300 0.065 0.000 1.158 43 D CA 1.834 55.858 54.000 0.041 0.000 0.805 43 D CB -1.293 39.525 40.800 0.030 0.000 1.098 43 D HN 0.755 nan 8.370 nan 0.000 0.426 44 G N -0.914 107.933 108.800 0.077 0.000 2.175 44 G HA2 -0.359 3.600 3.960 -0.002 0.000 0.244 44 G HA3 -0.359 3.600 3.960 -0.002 0.000 0.244 44 G C 0.990 176.000 174.900 0.183 0.000 0.982 44 G CA 0.603 45.784 45.100 0.136 0.000 0.641 44 G HN 0.377 nan 8.290 nan 0.000 0.527 45 Q N 0.054 119.912 119.800 0.096 0.000 2.167 45 Q HA 0.017 4.356 4.340 -0.002 0.000 0.202 45 Q C 0.781 176.848 176.000 0.112 0.000 0.970 45 Q CA 1.822 57.660 55.803 0.059 0.000 0.855 45 Q CB -0.020 28.724 28.738 0.009 0.000 0.911 45 Q HN 0.626 nan 8.270 nan 0.000 0.438 46 T N 0.573 115.198 114.554 0.118 0.000 2.886 46 T HA 0.643 4.992 4.350 -0.002 0.000 0.292 46 T C -0.533 174.223 174.700 0.092 0.000 1.012 46 T CA -0.550 61.612 62.100 0.103 0.000 0.982 46 T CB 1.709 70.588 68.868 0.018 0.000 1.018 46 T HN -0.060 nan 8.240 nan 0.000 0.451 47 L N 4.129 125.402 121.223 0.084 0.000 2.362 47 L HA 0.671 5.010 4.340 -0.002 0.000 0.275 47 L C -0.503 176.446 176.870 0.132 0.000 0.998 47 L CA -0.862 54.008 54.840 0.051 0.000 0.820 47 L CB 1.556 43.591 42.059 -0.039 0.000 1.270 47 L HN 0.730 nan 8.230 nan 0.000 0.415 48 N N 1.888 120.645 118.700 0.095 0.000 2.525 48 N HA 0.877 5.616 4.740 -0.002 0.000 0.270 48 N C -0.402 175.165 175.510 0.095 0.000 1.321 48 N CA -0.140 53.008 53.050 0.164 0.000 0.797 48 N CB 2.422 40.960 38.487 0.085 0.000 1.529 48 N HN 0.644 nan 8.380 nan 0.000 0.491 49 G N -0.498 108.391 108.800 0.150 0.000 2.419 49 G HA2 0.348 4.307 3.960 -0.002 0.000 0.061 49 G HA3 0.348 4.307 3.960 -0.002 0.000 0.061 49 G C -1.339 173.634 174.900 0.121 0.000 0.907 49 G CA 0.249 45.393 45.100 0.073 0.000 1.174 49 G HN 1.350 nan 8.290 nan 0.000 0.468 50 T N -1.658 112.917 114.554 0.035 0.000 2.864 50 T HA 0.746 5.094 4.350 -0.002 0.000 0.299 50 T C -0.345 174.346 174.700 -0.015 0.000 1.166 50 T CA 0.165 62.308 62.100 0.072 0.000 1.007 50 T CB 1.971 70.867 68.868 0.047 0.000 1.219 50 T HN 1.728 nan 8.240 nan 0.000 0.506 51 M N -0.342 119.298 119.600 0.066 0.000 2.664 51 M HA 0.830 5.309 4.480 -0.002 0.000 0.279 51 M C -1.240 175.080 176.300 0.033 0.000 1.275 51 M CA -0.683 54.626 55.300 0.016 0.000 0.829 51 M CB 2.218 34.878 32.600 0.100 0.000 1.727 51 M HN 0.688 nan 8.290 nan 0.000 0.459 52 T N 0.510 115.051 114.554 -0.022 0.000 2.921 52 T HA 0.613 4.962 4.350 -0.002 0.000 0.297 52 T C -2.007 172.666 174.700 -0.046 0.000 1.013 52 T CA -0.253 61.850 62.100 0.004 0.000 0.990 52 T CB 0.917 69.796 68.868 0.019 0.000 1.023 52 T HN 0.548 nan 8.240 nan 0.000 0.447 53 Y N 2.179 122.523 120.300 0.074 0.000 2.320 53 Y HA 0.610 5.158 4.550 -0.003 0.000 0.324 53 Y C 1.010 176.921 175.900 0.018 0.000 1.190 53 Y CA -0.630 57.501 58.100 0.052 0.000 1.215 53 Y CB 0.994 39.474 38.460 0.033 0.000 1.221 53 Y HN 0.839 nan 8.280 nan 0.000 0.486 54 A N 1.745 124.692 122.820 0.211 0.000 2.584 54 A HA 0.359 4.678 4.320 -0.002 0.000 0.239 54 A C 1.368 178.995 177.584 0.071 0.000 1.043 54 A CA 0.957 53.059 52.037 0.108 0.000 0.756 54 A CB -1.137 17.917 19.000 0.089 0.000 0.963 54 A HN 1.572 nan 8.150 nan 0.000 0.511 55 G N 1.699 110.524 108.800 0.041 0.000 2.179 55 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.260 55 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.260 55 G C 0.001 174.905 174.900 0.006 0.000 0.977 55 G CA 0.694 45.803 45.100 0.014 0.000 0.641 55 G HN 0.904 nan 8.290 nan 0.000 0.533 56 E N -0.586 119.629 120.200 0.026 0.000 2.316 56 E HA 0.603 4.952 4.350 -0.002 0.000 0.258 56 E C 0.803 177.418 176.600 0.025 0.000 0.952 56 E CA -0.572 55.835 56.400 0.013 0.000 0.818 56 E CB 1.445 31.158 29.700 0.022 0.000 1.260 56 E HN 0.311 nan 8.360 nan 0.000 0.416 57 G N 0.865 109.677 108.800 0.021 0.000 2.557 57 G HA2 0.351 4.310 3.960 -0.002 0.000 0.292 57 G HA3 0.351 4.310 3.960 -0.002 0.000 0.292 57 G C -2.354 172.577 174.900 0.051 0.000 1.237 57 G CA -1.053 44.066 45.100 0.031 0.000 0.978 57 G HN 0.265 nan 8.290 nan 0.000 0.498 58 P HA 0.203 nan 4.420 nan 0.000 0.268 58 P C -0.270 177.087 177.300 0.095 0.000 1.205 58 P CA 0.325 63.462 63.100 0.062 0.000 0.771 58 P CB 0.955 32.680 31.700 0.042 0.000 0.858 59 I N -1.552 119.098 120.570 0.132 0.000 2.892 59 I HA 0.715 4.884 4.170 -0.002 0.000 0.306 59 I C 0.229 176.441 176.117 0.157 0.000 1.078 59 I CA -1.462 59.945 61.300 0.178 0.000 1.032 59 I CB 2.156 40.347 38.000 0.318 0.000 1.229 59 I HN 0.273 nan 8.210 nan 0.000 0.435 60 G N 2.531 111.374 108.800 0.072 0.000 2.491 60 G HA2 0.357 4.316 3.960 -0.002 0.000 0.242 60 G HA3 0.357 4.316 3.960 -0.002 0.000 0.242 60 G C -1.422 173.684 174.900 0.343 0.000 1.266 60 G CA -0.128 45.042 45.100 0.116 0.000 0.844 60 G HN 0.650 nan 8.290 nan 0.000 0.571 61 F N 2.643 122.755 119.950 0.270 0.000 2.561 61 F HA 0.678 5.204 4.527 -0.001 0.000 0.313 61 F C 0.041 175.920 175.800 0.132 0.000 1.126 61 F CA -1.261 56.847 58.000 0.179 0.000 0.918 61 F CB 1.686 40.677 39.000 -0.015 0.000 1.199 61 F HN 0.637 nan 8.300 nan 0.000 0.444 62 R N 4.846 125.179 120.500 -0.279 0.000 2.604 62 R HA 0.931 5.270 4.340 -0.002 0.000 0.281 62 R C -2.246 173.679 176.300 -0.624 0.000 1.020 62 R CA -1.117 54.772 56.100 -0.352 0.000 0.899 62 R CB 1.853 31.856 30.300 -0.496 0.000 1.205 62 R HN 0.755 nan 8.270 nan 0.000 0.450 63 A N 1.725 124.330 122.820 -0.357 0.000 2.455 63 A HA 0.637 4.956 4.320 -0.002 0.000 0.300 63 A C -1.087 176.527 177.584 0.049 0.000 1.040 63 A CA -0.743 51.140 52.037 -0.256 0.000 0.697 63 A CB 2.372 21.207 19.000 -0.275 0.000 1.265 63 A HN 0.672 nan 8.150 nan 0.000 0.407 64 T N 2.458 117.054 114.554 0.069 0.000 2.792 64 T HA 0.450 4.799 4.350 -0.002 0.000 0.280 64 T C -0.358 174.320 174.700 -0.036 0.000 0.990 64 T CA -0.338 61.791 62.100 0.047 0.000 0.960 64 T CB 1.042 69.876 68.868 -0.057 0.000 0.939 64 T HN 0.663 nan 8.240 nan 0.000 0.439 65 L N 4.475 125.566 121.223 -0.220 0.000 2.462 65 L HA 0.259 4.598 4.340 -0.002 0.000 0.272 65 L C 0.576 177.254 176.870 -0.319 0.000 1.166 65 L CA 0.361 54.822 54.840 -0.632 0.000 0.880 65 L CB -0.025 41.696 42.059 -0.565 0.000 1.142 65 L HN 0.728 nan 8.230 nan 0.000 0.473 66 L N 4.632 125.680 121.223 -0.292 0.000 2.463 66 L HA 0.502 4.841 4.340 -0.002 0.000 0.219 66 L C 0.952 177.737 176.870 -0.142 0.000 1.088 66 L CA 0.364 55.108 54.840 -0.158 0.000 0.849 66 L CB -0.441 41.559 42.059 -0.098 0.000 1.012 66 L HN 0.887 nan 8.230 nan 0.000 0.468 67 G N -0.514 108.176 108.800 -0.183 0.000 2.316 67 G HA2 0.002 3.961 3.960 -0.002 0.000 0.468 67 G HA3 0.002 3.961 3.960 -0.002 0.000 0.468 67 G C -0.483 174.355 174.900 -0.103 0.000 1.523 67 G CA -0.460 44.565 45.100 -0.124 0.000 0.972 67 G HN 0.046 nan 8.290 nan 0.000 0.667 68 N N 0.709 119.367 118.700 -0.071 0.000 2.727 68 N HA -0.221 4.518 4.740 -0.002 0.000 0.249 68 N C 1.074 176.562 175.510 -0.036 0.000 1.048 68 N CA 1.879 54.907 53.050 -0.038 0.000 0.714 68 N CB -0.978 37.498 38.487 -0.018 0.000 0.959 68 N HN 1.304 nan 8.380 nan 0.000 0.544 69 N N -2.845 115.815 118.700 -0.066 0.000 2.863 69 N HA -0.213 4.526 4.740 -0.002 0.000 0.245 69 N C -0.587 174.941 175.510 0.030 0.000 1.001 69 N CA 1.347 54.387 53.050 -0.016 0.000 0.901 69 N CB -1.817 36.670 38.487 -0.001 0.000 1.124 69 N HN 0.846 nan 8.380 nan 0.000 0.582 70 S N -0.061 115.603 115.700 -0.060 0.000 2.513 70 S HA 0.579 5.048 4.470 -0.002 0.000 0.276 70 S C -0.501 174.025 174.600 -0.123 0.000 1.254 70 S CA -0.485 57.727 58.200 0.020 0.000 1.053 70 S CB 0.925 64.133 63.200 0.014 0.000 0.958 70 S HN 0.184 nan 8.310 nan 0.000 0.491 71 Y N 0.822 121.161 120.300 0.064 0.000 2.409 71 Y HA 0.424 4.974 4.550 -0.001 0.000 0.343 71 Y C 0.323 176.223 175.900 -0.001 0.000 0.973 71 Y CA -0.975 57.134 58.100 0.015 0.000 1.064 71 Y CB 1.612 40.072 38.460 0.002 0.000 1.207 71 Y HN 0.803 nan 8.280 nan 0.000 0.452 72 E N 2.691 122.934 120.200 0.071 0.000 2.152 72 E HA 0.461 4.810 4.350 -0.002 0.000 0.285 72 E C -1.441 175.089 176.600 -0.117 0.000 1.043 72 E CA -0.322 56.081 56.400 0.005 0.000 0.839 72 E CB 0.693 30.381 29.700 -0.021 0.000 1.069 72 E HN 0.441 nan 8.360 nan 0.000 0.399 73 V N 4.726 124.518 119.914 -0.205 0.000 2.547 73 V HA 0.334 4.453 4.120 -0.002 0.000 0.299 73 V C -0.272 175.655 176.094 -0.279 0.000 1.040 73 V CA -0.553 61.441 62.300 -0.511 0.000 0.913 73 V CB 1.735 32.985 31.823 -0.955 0.000 0.992 73 V HN 0.755 nan 8.190 nan 0.000 0.449 74 E N 2.940 122.952 120.200 -0.314 0.000 2.312 74 E HA 0.552 4.901 4.350 -0.002 0.000 0.267 74 E C -1.249 175.463 176.600 0.186 0.000 0.894 74 E CA -0.763 55.631 56.400 -0.010 0.000 0.773 74 E CB 2.377 32.083 29.700 0.009 0.000 1.241 74 E HN 0.763 nan 8.360 nan 0.000 0.432 75 N N 0.818 119.729 118.700 0.351 0.000 2.321 75 N HA 0.313 5.052 4.740 -0.002 0.000 0.290 75 N C -1.544 173.912 175.510 -0.090 0.000 1.212 75 N CA -0.811 52.425 53.050 0.311 0.000 0.767 75 N CB 2.068 40.835 38.487 0.467 0.000 1.494 75 N HN 0.272 nan 8.380 nan 0.000 0.479 76 Q N 1.348 120.901 119.800 -0.411 0.000 2.271 76 Q HA 0.441 4.780 4.340 -0.002 0.000 0.268 76 Q C -2.045 173.782 176.000 -0.289 0.000 1.021 76 Q CA -0.783 54.493 55.803 -0.878 0.000 0.802 76 Q CB 1.493 29.109 28.738 -1.871 0.000 1.282 76 Q HN 0.714 nan 8.270 nan 0.000 0.431 77 W N 2.227 123.422 121.300 -0.174 0.000 2.962 77 W HA 0.807 5.466 4.660 -0.001 0.000 0.341 77 W C 0.424 176.895 176.519 -0.080 0.000 1.155 77 W CA -0.455 56.837 57.345 -0.089 0.000 1.165 77 W CB 0.708 30.162 29.460 -0.010 0.000 1.435 77 W HN 0.802 nan 8.180 nan 0.000 0.546 78 G N 0.137 109.046 108.800 0.183 0.000 2.179 78 G HA2 0.383 4.342 3.960 -0.002 0.000 0.220 78 G HA3 0.383 4.342 3.960 -0.002 0.000 0.220 78 G C 0.498 175.403 174.900 0.007 0.000 0.990 78 G CA 0.155 45.312 45.100 0.095 0.000 0.646 78 G HN 2.472 nan 8.290 nan 0.000 0.517 79 G N -0.268 108.513 108.800 -0.032 0.000 2.355 79 G HA2 0.446 4.405 3.960 -0.002 0.000 0.619 79 G HA3 0.446 4.405 3.960 -0.002 0.000 0.619 79 G C 0.187 175.029 174.900 -0.097 0.000 1.337 79 G CA 0.587 45.660 45.100 -0.045 0.000 0.993 79 G HN 1.244 nan 8.290 nan 0.000 0.599 80 D N -0.826 119.540 120.400 -0.056 0.000 2.311 80 D HA -0.017 4.621 4.640 -0.002 0.000 0.212 80 D C 1.680 177.950 176.300 -0.050 0.000 0.972 80 D CA 1.897 55.871 54.000 -0.043 0.000 0.887 80 D CB -0.084 40.718 40.800 0.002 0.000 0.915 80 D HN 0.363 nan 8.370 nan 0.000 0.497 81 S N -0.764 114.898 115.700 -0.064 0.000 2.593 81 S HA 0.515 4.984 4.470 -0.002 0.000 0.236 81 S C 0.651 175.191 174.600 -0.100 0.000 0.991 81 S CA -0.227 57.941 58.200 -0.053 0.000 0.963 81 S CB 0.539 63.722 63.200 -0.028 0.000 0.865 81 S HN 0.579 nan 8.310 nan 0.000 0.488 82 A N 2.903 125.614 122.820 -0.182 0.000 2.287 82 A HA 0.635 4.954 4.320 -0.002 0.000 0.273 82 A C -2.566 174.810 177.584 -0.347 0.000 1.091 82 A CA -1.508 50.383 52.037 -0.243 0.000 0.817 82 A CB -0.354 18.474 19.000 -0.286 0.000 1.069 82 A HN 0.105 nan 8.150 nan 0.000 0.492 83 P HA 0.084 nan 4.420 nan 0.000 0.268 83 P C -0.992 175.887 177.300 -0.702 0.000 1.208 83 P CA 0.146 62.994 63.100 -0.420 0.000 0.777 83 P CB 0.272 31.701 31.700 -0.453 0.000 0.875 84 W N 1.467 122.460 121.300 -0.512 0.000 2.303 84 W HA 0.302 4.961 4.660 -0.002 0.000 0.334 84 W C 0.766 176.865 176.519 -0.699 0.000 1.197 84 W CA 0.412 57.462 57.345 -0.491 0.000 1.262 84 W CB 0.523 29.821 29.460 -0.270 0.000 1.153 84 W HN 0.333 nan 8.180 nan 0.000 0.596 85 H N 0.325 119.368 119.070 -0.045 0.000 2.768 85 H HA 0.273 4.828 4.556 -0.002 0.000 0.371 85 H C -0.547 174.836 175.328 0.091 0.000 1.151 85 H CA -0.988 55.043 56.048 -0.030 0.000 1.165 85 H CB 1.826 31.501 29.762 -0.145 0.000 1.722 85 H HN 0.159 nan 8.280 nan 0.000 0.543 86 S N 0.715 116.547 115.700 0.219 0.000 2.537 86 S HA 0.137 4.606 4.470 -0.002 0.000 0.286 86 S C 1.204 175.946 174.600 0.237 0.000 1.299 86 S CA 0.162 58.465 58.200 0.172 0.000 1.067 86 S CB 0.503 63.785 63.200 0.137 0.000 0.864 86 S HN 0.814 nan 8.310 nan 0.000 0.494 87 G N 1.389 110.320 108.800 0.217 0.000 3.735 87 G HA2 0.550 4.508 3.960 -0.002 0.000 0.283 87 G HA3 0.550 4.508 3.960 -0.002 0.000 0.283 87 G C 0.523 175.676 174.900 0.423 0.000 1.007 87 G CA 0.105 45.404 45.100 0.332 0.000 0.821 87 G HN 1.202 nan 8.290 nan 0.000 0.505 88 G N 0.437 109.422 108.800 0.308 0.000 2.710 88 G HA2 -0.167 3.791 3.960 -0.002 0.000 0.668 88 G HA3 -0.167 3.791 3.960 -0.002 0.000 0.668 88 G C -0.975 174.153 174.900 0.380 0.000 1.320 88 G CA -0.902 44.408 45.100 0.351 0.000 0.860 88 G HN 0.332 nan 8.290 nan 0.000 0.538 89 N N -0.002 118.927 118.700 0.382 0.000 2.408 89 N HA 0.568 5.307 4.740 -0.002 0.000 0.280 89 N C -0.777 175.070 175.510 0.561 0.000 1.002 89 N CA -0.177 53.097 53.050 0.375 0.000 0.907 89 N CB 1.014 39.632 38.487 0.217 0.000 1.161 89 N HN 0.472 nan 8.380 nan 0.000 0.488 90 W N 1.607 123.015 121.300 0.181 0.000 2.578 90 W HA 0.594 5.252 4.660 -0.002 0.000 0.353 90 W C 0.216 176.859 176.519 0.206 0.000 1.088 90 W CA -0.651 56.819 57.345 0.208 0.000 1.235 90 W CB 0.677 30.277 29.460 0.234 0.000 1.362 90 W HN 0.203 nan 8.180 nan 0.000 0.592 91 I N 3.175 123.984 120.570 0.399 0.000 2.410 91 I HA 0.337 4.506 4.170 -0.002 0.000 0.286 91 I C -0.853 175.312 176.117 0.080 0.000 1.009 91 I CA -0.701 60.738 61.300 0.231 0.000 1.111 91 I CB 0.741 38.835 38.000 0.157 0.000 1.262 91 I HN 0.003 nan 8.210 nan 0.000 0.443 92 L N 6.446 127.624 121.223 -0.076 0.000 2.404 92 L HA 0.817 5.156 4.340 -0.002 0.000 0.272 92 L C 0.219 176.619 176.870 -0.783 0.000 0.980 92 L CA -0.523 53.954 54.840 -0.605 0.000 0.836 92 L CB 1.681 43.553 42.059 -0.311 0.000 1.238 92 L HN 0.851 nan 8.230 nan 0.000 0.408 93 G N 1.989 109.798 108.800 -1.653 0.000 2.662 93 G HA2 -0.095 3.864 3.960 -0.002 0.000 0.686 93 G HA3 -0.095 3.864 3.960 -0.002 0.000 0.686 93 G C -0.225 174.556 174.900 -0.199 0.000 1.271 93 G CA -0.306 44.470 45.100 -0.540 0.000 0.816 93 G HN 0.498 nan 8.290 nan 0.000 0.608 94 S N 0.305 116.133 115.700 0.212 0.000 3.093 94 S HA 0.349 4.818 4.470 -0.002 0.000 0.251 94 S C 0.395 175.065 174.600 0.118 0.000 0.905 94 S CA -0.348 57.958 58.200 0.176 0.000 1.124 94 S CB 0.426 63.807 63.200 0.302 0.000 1.124 94 S HN 0.728 nan 8.310 nan 0.000 0.574 95 R N 0.829 121.370 120.500 0.067 0.000 2.750 95 R HA 0.416 4.755 4.340 -0.002 0.000 0.281 95 R C 0.602 176.893 176.300 -0.016 0.000 0.972 95 R CA -0.724 55.350 56.100 -0.044 0.000 0.912 95 R CB 1.258 31.404 30.300 -0.256 0.000 1.187 95 R HN 0.003 nan 8.270 nan 0.000 0.464 96 E N 1.558 121.741 120.200 -0.028 0.000 2.112 96 E HA -0.076 4.273 4.350 -0.002 0.000 0.190 96 E C 0.166 176.752 176.600 -0.023 0.000 0.979 96 E CA 1.214 57.604 56.400 -0.018 0.000 0.814 96 E CB 0.385 30.075 29.700 -0.016 0.000 0.762 96 E HN 0.480 nan 8.360 nan 0.000 0.460 97 N N 0.422 119.096 118.700 -0.043 0.000 2.236 97 N HA 0.053 4.792 4.740 -0.002 0.000 0.196 97 N C -0.339 175.152 175.510 -0.032 0.000 1.114 97 N CA 0.152 53.180 53.050 -0.038 0.000 0.859 97 N CB 1.041 39.499 38.487 -0.048 0.000 0.982 97 N HN 0.163 nan 8.380 nan 0.000 0.493 98 Q N 0.324 120.106 119.800 -0.030 0.000 2.271 98 Q HA 0.357 4.696 4.340 -0.002 0.000 0.268 98 Q C -1.081 175.008 176.000 0.148 0.000 1.021 98 Q CA -0.633 55.187 55.803 0.028 0.000 0.802 98 Q CB 2.128 30.835 28.738 -0.051 0.000 1.282 98 Q HN 0.008 nan 8.270 nan 0.000 0.431 99 N N 0.383 119.192 118.700 0.182 0.000 2.482 99 N HA 0.360 5.099 4.740 -0.002 0.000 0.279 99 N C -0.597 175.070 175.510 0.262 0.000 1.182 99 N CA -0.367 52.820 53.050 0.230 0.000 0.969 99 N CB 1.528 40.115 38.487 0.168 0.000 1.201 99 N HN 0.224 nan 8.380 nan 0.000 0.523 100 V N 1.571 121.574 119.914 0.149 0.000 2.572 100 V HA 0.017 4.136 4.120 -0.002 0.000 0.291 100 V C 1.470 177.568 176.094 0.006 0.000 1.039 100 V CA -0.001 62.279 62.300 -0.034 0.000 1.055 100 V CB 1.030 32.762 31.823 -0.152 0.000 0.969 100 V HN 0.618 nan 8.190 nan 0.000 0.482 101 V N 1.442 121.349 119.914 -0.011 0.000 3.556 101 V HA 0.809 4.928 4.120 -0.002 0.000 0.287 101 V C 0.421 176.493 176.094 -0.037 0.000 1.422 101 V CA 0.572 62.869 62.300 -0.004 0.000 1.038 101 V CB 0.183 32.020 31.823 0.025 0.000 0.850 101 V HN 1.007 nan 8.190 nan 0.000 0.437 102 A N 0.377 123.158 122.820 -0.064 0.000 2.577 102 A HA 0.859 5.178 4.320 -0.002 0.000 0.297 102 A C -1.363 176.152 177.584 -0.114 0.000 1.060 102 A CA -0.459 51.527 52.037 -0.084 0.000 0.697 102 A CB 1.514 20.480 19.000 -0.057 0.000 1.281 102 A HN 0.361 nan 8.150 nan 0.000 0.402 103 I N 1.704 122.176 120.570 -0.164 0.000 2.607 103 I HA 0.434 4.603 4.170 -0.002 0.000 0.290 103 I C -0.832 175.140 176.117 -0.241 0.000 1.129 103 I CA -0.618 60.542 61.300 -0.234 0.000 1.042 103 I CB 2.570 40.404 38.000 -0.278 0.000 1.242 103 I HN 0.555 nan 8.210 nan 0.000 0.421 104 N N 6.087 124.643 118.700 -0.240 0.000 2.640 104 N HA 0.530 5.268 4.740 -0.002 0.000 0.262 104 N C -1.494 173.896 175.510 -0.201 0.000 1.174 104 N CA -0.308 52.630 53.050 -0.186 0.000 0.791 104 N CB 1.599 40.018 38.487 -0.113 0.000 1.279 104 N HN 0.479 nan 8.380 nan 0.000 0.535 105 V N -0.802 118.969 119.914 -0.239 0.000 3.078 105 V HA 0.795 4.914 4.120 -0.002 0.000 0.311 105 V C -0.409 175.600 176.094 -0.141 0.000 1.138 105 V CA -0.723 61.447 62.300 -0.216 0.000 1.007 105 V CB 2.326 33.907 31.823 -0.403 0.000 1.045 105 V HN 0.394 nan 8.190 nan 0.000 0.432 106 E N 0.642 120.792 120.200 -0.083 0.000 2.429 106 E HA 0.676 5.025 4.350 -0.002 0.000 0.276 106 E C -1.435 175.149 176.600 -0.027 0.000 0.953 106 E CA -0.794 55.574 56.400 -0.053 0.000 0.787 106 E CB 2.355 32.034 29.700 -0.035 0.000 1.307 106 E HN 0.872 nan 8.360 nan 0.000 0.458 107 S N -0.699 114.993 115.700 -0.014 0.000 2.500 107 S HA 0.559 5.028 4.470 -0.002 0.000 0.301 107 S C 0.156 174.760 174.600 0.007 0.000 1.092 107 S CA -0.296 57.907 58.200 0.005 0.000 1.030 107 S CB 1.297 64.510 63.200 0.021 0.000 1.031 107 S HN 0.646 nan 8.310 nan 0.000 0.483 108 G N 1.695 110.499 108.800 0.007 0.000 3.233 108 G HA2 0.170 4.129 3.960 -0.002 0.000 0.234 108 G HA3 0.170 4.129 3.960 -0.002 0.000 0.234 108 G C 0.002 174.906 174.900 0.007 0.000 1.137 108 G CA -0.076 45.028 45.100 0.005 0.000 0.763 108 G HN 0.781 nan 8.290 nan 0.000 0.549 109 D N -1.179 119.229 120.400 0.013 0.000 2.804 109 D HA 0.201 4.840 4.640 -0.002 0.000 0.308 109 D C 0.189 176.502 176.300 0.022 0.000 1.371 109 D CA -0.793 53.214 54.000 0.012 0.000 0.823 109 D CB 0.106 40.910 40.800 0.006 0.000 1.126 109 D HN -0.080 nan 8.370 nan 0.000 0.467 110 D N -0.521 119.896 120.400 0.028 0.000 3.090 110 D HA -0.129 4.510 4.640 -0.002 0.000 0.215 110 D C 1.295 177.631 176.300 0.060 0.000 1.140 110 D CA 1.933 55.956 54.000 0.037 0.000 0.937 110 D CB -1.254 39.562 40.800 0.027 0.000 1.108 110 D HN 0.718 nan 8.370 nan 0.000 0.420 111 G N -1.077 107.767 108.800 0.073 0.000 2.179 111 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.220 111 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.220 111 G C 0.934 175.938 174.900 0.173 0.000 0.990 111 G CA 0.541 45.719 45.100 0.131 0.000 0.646 111 G HN 0.338 nan 8.290 nan 0.000 0.517 112 Q N 0.349 120.202 119.800 0.089 0.000 2.167 112 Q HA 0.032 4.370 4.340 -0.002 0.000 0.202 112 Q C 1.446 177.509 176.000 0.105 0.000 0.970 112 Q CA 1.923 57.757 55.803 0.051 0.000 0.855 112 Q CB -0.070 28.671 28.738 0.005 0.000 0.911 112 Q HN 1.016 nan 8.270 nan 0.000 0.438 113 T N -2.442 112.180 114.554 0.113 0.000 2.909 113 T HA 0.700 5.049 4.350 -0.002 0.000 0.299 113 T C -0.597 174.158 174.700 0.091 0.000 1.073 113 T CA -0.796 61.370 62.100 0.110 0.000 0.999 113 T CB 1.559 70.439 68.868 0.019 0.000 1.098 113 T HN -0.026 nan 8.240 nan 0.000 0.477 114 L N 2.655 123.928 121.223 0.083 0.000 2.365 114 L HA 0.635 4.974 4.340 -0.002 0.000 0.273 114 L C -0.377 176.572 176.870 0.132 0.000 1.000 114 L CA -0.912 53.961 54.840 0.055 0.000 0.819 114 L CB 1.820 43.864 42.059 -0.024 0.000 1.284 114 L HN 0.698 nan 8.230 nan 0.000 0.418 115 N N 1.687 120.441 118.700 0.090 0.000 2.225 115 N HA 0.786 5.525 4.740 -0.002 0.000 0.298 115 N C -0.238 175.325 175.510 0.089 0.000 1.076 115 N CA -0.170 52.957 53.050 0.128 0.000 0.792 115 N CB 2.889 41.409 38.487 0.055 0.000 1.498 115 N HN 0.825 nan 8.380 nan 0.000 0.474 116 G N 0.273 109.162 108.800 0.147 0.000 2.579 116 G HA2 0.109 4.068 3.960 -0.002 0.000 0.080 116 G HA3 0.109 4.068 3.960 -0.002 0.000 0.080 116 G C -1.428 173.542 174.900 0.116 0.000 1.040 116 G CA -0.215 44.925 45.100 0.066 0.000 1.118 116 G HN 0.485 nan 8.290 nan 0.000 0.485 117 T N 0.890 115.456 114.554 0.020 0.000 2.906 117 T HA 0.709 5.057 4.350 -0.002 0.000 0.295 117 T C -0.082 174.599 174.700 -0.031 0.000 1.075 117 T CA 0.075 62.205 62.100 0.049 0.000 1.005 117 T CB 1.709 70.590 68.868 0.022 0.000 1.136 117 T HN 1.082 nan 8.240 nan 0.000 0.498 118 M N -0.410 119.217 119.600 0.045 0.000 2.716 118 M HA 0.855 5.334 4.480 -0.002 0.000 0.278 118 M C -1.197 175.113 176.300 0.016 0.000 1.281 118 M CA -0.768 54.530 55.300 -0.003 0.000 0.814 118 M CB 2.428 35.070 32.600 0.071 0.000 1.719 118 M HN 0.497 nan 8.290 nan 0.000 0.457 119 T N 0.453 114.987 114.554 -0.034 0.000 2.971 119 T HA 0.605 4.954 4.350 -0.002 0.000 0.304 119 T C -2.011 172.659 174.700 -0.051 0.000 1.038 119 T CA -0.260 61.838 62.100 -0.003 0.000 1.007 119 T CB 0.871 69.746 68.868 0.012 0.000 1.055 119 T HN 0.539 nan 8.240 nan 0.000 0.451 120 Y N 2.209 122.553 120.300 0.073 0.000 2.320 120 Y HA 0.609 5.158 4.550 -0.002 0.000 0.324 120 Y C 1.022 176.934 175.900 0.020 0.000 1.190 120 Y CA -0.655 57.477 58.100 0.053 0.000 1.215 120 Y CB 0.962 39.442 38.460 0.034 0.000 1.221 120 Y HN 0.836 nan 8.280 nan 0.000 0.486 121 A N 1.713 124.663 122.820 0.216 0.000 2.566 121 A HA 0.361 4.679 4.320 -0.002 0.000 0.245 121 A C 1.376 179.005 177.584 0.075 0.000 1.056 121 A CA 1.006 53.110 52.037 0.112 0.000 0.757 121 A CB -1.169 17.887 19.000 0.094 0.000 0.979 121 A HN 1.552 nan 8.150 nan 0.000 0.508 122 G N 1.772 110.598 108.800 0.044 0.000 2.176 122 G HA2 -0.195 3.763 3.960 -0.002 0.000 0.253 122 G HA3 -0.195 3.763 3.960 -0.002 0.000 0.253 122 G C 0.026 174.932 174.900 0.009 0.000 0.979 122 G CA 0.632 45.742 45.100 0.017 0.000 0.641 122 G HN 0.884 nan 8.290 nan 0.000 0.530 123 E N -0.367 119.850 120.200 0.029 0.000 2.316 123 E HA 0.591 4.940 4.350 -0.002 0.000 0.258 123 E C 0.813 177.429 176.600 0.026 0.000 0.952 123 E CA -0.573 55.836 56.400 0.015 0.000 0.818 123 E CB 1.395 31.110 29.700 0.025 0.000 1.260 123 E HN 0.316 nan 8.360 nan 0.000 0.416 124 G N 0.875 109.688 108.800 0.021 0.000 2.557 124 G HA2 0.340 4.299 3.960 -0.002 0.000 0.292 124 G HA3 0.340 4.299 3.960 -0.002 0.000 0.292 124 G C -2.354 172.575 174.900 0.049 0.000 1.237 124 G CA -1.001 44.117 45.100 0.030 0.000 0.978 124 G HN 0.253 nan 8.290 nan 0.000 0.498 125 P HA 0.237 nan 4.420 nan 0.000 0.269 125 P C -0.244 177.108 177.300 0.087 0.000 1.209 125 P CA 0.240 63.373 63.100 0.056 0.000 0.776 125 P CB 0.971 32.693 31.700 0.036 0.000 0.876 126 I N -1.958 118.684 120.570 0.119 0.000 2.934 126 I HA 0.721 4.890 4.170 -0.002 0.000 0.306 126 I C 0.186 176.385 176.117 0.136 0.000 1.110 126 I CA -1.450 59.944 61.300 0.158 0.000 1.019 126 I CB 2.171 40.349 38.000 0.297 0.000 1.227 126 I HN 0.285 nan 8.210 nan 0.000 0.434 127 G N 2.447 111.276 108.800 0.049 0.000 2.544 127 G HA2 0.365 4.324 3.960 -0.002 0.000 0.242 127 G HA3 0.365 4.324 3.960 -0.002 0.000 0.242 127 G C -1.451 173.636 174.900 0.313 0.000 1.247 127 G CA -0.141 45.020 45.100 0.101 0.000 0.840 127 G HN 0.658 nan 8.290 nan 0.000 0.578 128 F N 1.527 121.627 119.950 0.251 0.000 2.557 128 F HA 0.597 5.122 4.527 -0.003 0.000 0.316 128 F C -0.245 175.628 175.800 0.121 0.000 1.141 128 F CA -1.139 56.958 58.000 0.161 0.000 0.922 128 F CB 1.850 40.830 39.000 -0.033 0.000 1.194 128 F HN 0.527 nan 8.300 nan 0.000 0.443 129 K N 4.765 125.005 120.400 -0.267 0.000 2.507 129 K HA 0.809 5.127 4.320 -0.002 0.000 0.251 129 K C -1.308 174.914 176.600 -0.629 0.000 0.943 129 K CA -1.034 55.051 56.287 -0.336 0.000 0.794 129 K CB 2.121 34.328 32.500 -0.487 0.000 1.188 129 K HN 0.769 nan 8.250 nan 0.000 0.428 130 G N 1.619 110.181 108.800 -0.396 0.000 2.590 130 G HA2 0.534 4.492 3.960 -0.002 0.000 0.310 130 G HA3 0.534 4.492 3.960 -0.002 0.000 0.310 130 G C -1.211 173.715 174.900 0.045 0.000 1.347 130 G CA -0.580 44.346 45.100 -0.290 0.000 0.963 130 G HN 0.466 nan 8.290 nan 0.000 0.494 131 T N 2.034 116.630 114.554 0.070 0.000 2.829 131 T HA 0.366 4.715 4.350 -0.002 0.000 0.280 131 T C -0.321 174.366 174.700 -0.022 0.000 0.999 131 T CA -0.446 61.686 62.100 0.054 0.000 0.983 131 T CB 1.787 70.621 68.868 -0.058 0.000 0.968 131 T HN 0.457 nan 8.240 nan 0.000 0.446 132 L N 4.807 125.904 121.223 -0.210 0.000 2.410 132 L HA 0.394 4.733 4.340 -0.002 0.000 0.273 132 L C 0.897 177.583 176.870 -0.305 0.000 1.144 132 L CA 0.291 54.768 54.840 -0.605 0.000 0.863 132 L CB 0.070 41.793 42.059 -0.559 0.000 1.140 132 L HN 0.864 nan 8.230 nan 0.000 0.463 133 T N 0.000 114.386 114.554 -0.281 0.000 3.816 133 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 133 T CA 0.000 62.008 62.100 -0.154 0.000 1.349 133 T CB 0.000 68.811 68.868 -0.094 0.000 0.612 133 T HN 0.000 nan 8.240 nan 0.000 0.658