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 1vwb_1_B DATA FIRST_RESID 13 DATA SEQUENCE AEAGITGTWY NQLGSTFIVT AGADGALTGT YESAVGNAES RYVLTGRYDS DATA SEQUENCE APATDGSGTA LGWTVAWKNN YRNAHSATTW SGQYVGGAEA RINTQWLLTS DATA SEQUENCE GTTEANAWKS TLVGHDTFTK VKP 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 13 A HA 0.000 nan 4.320 nan 0.000 0.244 13 A C 0.000 177.518 177.584 -0.110 0.000 1.274 13 A CA 0.000 52.042 52.037 0.008 0.000 0.836 13 A CB 0.000 19.136 19.000 0.226 0.000 0.831 14 E N -0.213 119.910 120.200 -0.128 0.000 3.805 14 E HA -0.601 nan 4.350 nan 0.000 0.265 14 E C 1.353 177.841 176.600 -0.186 0.000 1.259 14 E CA 3.299 59.597 56.400 -0.170 0.000 1.978 14 E CB -0.404 29.334 29.700 0.062 0.000 1.780 14 E HN 0.567 8.923 8.360 -0.006 0.000 0.278 15 A N -0.627 122.139 122.820 -0.090 0.000 1.908 15 A HA -0.199 nan 4.320 nan 0.000 0.218 15 A C 1.292 178.818 177.584 -0.097 0.000 1.181 15 A CA 2.132 54.122 52.037 -0.078 0.000 0.627 15 A CB -0.638 18.344 19.000 -0.031 0.000 0.818 15 A HN 0.167 8.294 8.150 -0.038 0.000 0.445 16 G N -3.735 105.004 108.800 -0.102 0.000 2.448 16 G HA2 -0.173 nan 3.960 nan 0.000 0.219 16 G HA3 -0.173 nan 3.960 nan 0.000 0.219 16 G C 0.676 175.466 174.900 -0.183 0.000 1.127 16 G CA 1.107 46.163 45.100 -0.073 0.000 0.766 16 G HN -0.329 7.912 8.290 -0.081 0.000 0.552 17 I N 0.471 120.813 120.570 -0.380 0.000 2.585 17 I HA -0.186 nan 4.170 nan 0.000 0.254 17 I C -0.103 175.976 176.117 -0.064 0.000 1.129 17 I CA 2.054 63.179 61.300 -0.290 0.000 1.455 17 I CB 0.650 38.286 38.000 -0.607 0.000 1.111 17 I HN -0.532 7.278 8.210 -0.372 0.177 0.433 18 T N 2.199 116.643 114.554 -0.183 0.000 2.871 18 T HA -0.219 nan 4.350 nan 0.000 0.296 18 T C -0.062 174.538 174.700 -0.167 0.000 0.998 18 T CA 2.841 64.829 62.100 -0.186 0.000 1.162 18 T CB -0.724 68.039 68.868 -0.175 0.000 0.947 18 T HN -0.507 7.598 8.240 -0.225 0.000 0.536 19 G N 5.895 114.561 108.800 -0.223 0.000 2.350 19 G HA2 -0.164 nan 3.960 nan 0.000 0.282 19 G HA3 -0.164 nan 3.960 nan 0.000 0.282 19 G C -3.082 171.572 174.900 -0.410 0.000 1.314 19 G CA 0.099 45.008 45.100 -0.318 0.000 0.915 19 G HN 0.005 8.142 8.290 -0.254 0.000 0.499 20 T N 1.324 115.567 114.554 -0.519 0.000 2.794 20 T HA 0.723 nan 4.350 nan 0.000 0.280 20 T C -1.065 173.190 174.700 -0.743 0.000 0.987 20 T CA -0.291 61.486 62.100 -0.537 0.000 0.993 20 T CB 1.072 69.684 68.868 -0.427 0.000 0.939 20 T HN -0.096 7.855 8.240 -0.482 0.000 0.449 21 W N 4.444 125.438 121.300 -0.510 0.000 2.864 21 W HA 0.444 nan 4.660 nan 0.000 0.343 21 W C -1.745 174.599 176.519 -0.292 0.000 1.109 21 W CA -1.716 55.494 57.345 -0.225 0.000 1.192 21 W CB 3.851 33.367 29.460 0.093 0.000 1.426 21 W HN 0.839 8.873 8.180 -0.242 0.000 0.529 22 Y N -0.926 119.695 120.300 0.535 0.000 2.442 22 Y HA 0.408 nan 4.550 nan 0.000 0.344 22 Y C -1.309 174.827 175.900 0.393 0.000 0.976 22 Y CA -1.479 56.845 58.100 0.372 0.000 1.040 22 Y CB 2.967 41.541 38.460 0.189 0.000 1.228 22 Y HN 0.745 9.403 8.280 0.631 0.000 0.451 23 N N 1.312 120.231 118.700 0.366 0.000 2.604 23 N HA 0.472 nan 4.740 nan 0.000 0.297 23 N C 1.682 177.249 175.510 0.094 0.000 1.266 23 N CA -1.968 51.090 53.050 0.013 0.000 0.961 23 N CB 0.974 39.255 38.487 -0.343 0.000 1.166 23 N HN 0.070 8.682 8.380 0.387 0.000 0.601 24 Q N -1.374 118.444 119.800 0.030 0.000 2.224 24 Q HA -0.171 nan 4.340 nan 0.000 0.203 24 Q C 1.187 177.223 176.000 0.061 0.000 0.970 24 Q CA 2.743 58.577 55.803 0.053 0.000 0.865 24 Q CB -0.497 28.266 28.738 0.041 0.000 0.922 24 Q HN 0.474 8.720 8.270 -0.040 0.000 0.445 25 L N -3.347 117.918 121.223 0.069 0.000 2.395 25 L HA -0.041 nan 4.340 nan 0.000 0.218 25 L C 0.831 177.755 176.870 0.090 0.000 1.130 25 L CA 0.349 55.234 54.840 0.076 0.000 0.826 25 L CB 0.326 42.437 42.059 0.086 0.000 0.941 25 L HN -0.553 7.845 8.230 0.064 -0.129 0.451 26 G N -3.538 105.334 108.800 0.119 0.000 2.184 26 G HA2 -0.328 nan 3.960 nan 0.000 0.206 26 G HA3 -0.328 nan 3.960 nan 0.000 0.206 26 G C -0.324 174.679 174.900 0.171 0.000 0.995 26 G CA -0.338 44.842 45.100 0.132 0.000 0.651 26 G HN -0.540 7.761 8.290 0.132 0.068 0.511 27 S N 2.073 117.883 115.700 0.184 0.000 2.580 27 S HA 0.334 nan 4.470 nan 0.000 0.274 27 S C -0.699 173.969 174.600 0.114 0.000 1.329 27 S CA 0.631 58.913 58.200 0.137 0.000 1.036 27 S CB 1.052 64.367 63.200 0.191 0.000 0.919 27 S HN -0.355 8.350 8.310 0.186 -0.284 0.515 28 T N 4.344 118.862 114.554 -0.060 0.000 2.807 28 T HA 0.767 nan 4.350 nan 0.000 0.279 28 T C -2.019 172.509 174.700 -0.287 0.000 0.993 28 T CA -0.598 61.430 62.100 -0.120 0.000 0.970 28 T CB 1.482 70.313 68.868 -0.060 0.000 0.950 28 T HN 0.279 8.463 8.240 -0.093 0.000 0.441 29 F N 4.579 124.246 119.950 -0.472 0.000 2.540 29 F HA 0.993 nan 4.527 nan 0.000 0.317 29 F C -3.052 172.544 175.800 -0.340 0.000 1.104 29 F CA -2.813 54.902 58.000 -0.474 0.000 0.913 29 F CB 3.210 41.833 39.000 -0.628 0.000 1.170 29 F HN 0.571 8.858 8.300 -0.023 0.000 0.450 30 I N 4.465 124.748 120.570 -0.478 0.000 2.362 30 I HA 0.641 nan 4.170 nan 0.000 0.289 30 I C -2.285 173.458 176.117 -0.622 0.000 0.994 30 I CA -1.047 59.954 61.300 -0.498 0.000 1.158 30 I CB 1.218 39.048 38.000 -0.283 0.000 1.315 30 I HN 0.655 8.679 8.210 -0.310 0.000 0.451 31 V N 8.417 127.911 119.914 -0.700 0.000 2.789 31 V HA 0.646 nan 4.120 nan 0.000 0.311 31 V C -2.158 173.699 176.094 -0.395 0.000 1.073 31 V CA -1.899 60.019 62.300 -0.636 0.000 0.921 31 V CB 4.614 35.810 31.823 -1.046 0.000 1.009 31 V HN 0.295 8.121 8.190 -0.606 0.000 0.426 32 T N 9.851 124.233 114.554 -0.287 0.000 2.771 32 T HA 0.596 nan 4.350 nan 0.000 0.281 32 T C -1.732 172.847 174.700 -0.203 0.000 0.982 32 T CA -1.215 60.759 62.100 -0.211 0.000 0.978 32 T CB 1.314 70.095 68.868 -0.145 0.000 0.930 32 T HN 0.578 8.659 8.240 -0.266 0.000 0.447 33 A N 7.756 130.436 122.820 -0.233 0.000 2.260 33 A HA 0.652 nan 4.320 nan 0.000 0.312 33 A C -0.857 176.706 177.584 -0.036 0.000 1.321 33 A CA -1.682 50.197 52.037 -0.264 0.000 0.928 33 A CB 0.853 19.467 19.000 -0.643 0.000 1.158 33 A HN 0.494 8.506 8.150 -0.230 0.000 0.542 34 G N 1.249 110.116 108.800 0.111 0.000 2.504 34 G HA2 0.182 nan 3.960 nan 0.000 0.288 34 G HA3 0.182 nan 3.960 nan 0.000 0.288 34 G C -0.052 174.946 174.900 0.164 0.000 1.182 34 G CA -1.106 44.054 45.100 0.100 0.000 0.894 34 G HN 0.595 8.873 8.290 0.159 0.108 0.521 35 A N 1.277 124.148 122.820 0.085 0.000 1.978 35 A HA -0.230 nan 4.320 nan 0.000 0.220 35 A C 0.776 178.379 177.584 0.031 0.000 1.170 35 A CA 2.605 54.683 52.037 0.068 0.000 0.636 35 A CB -0.305 18.714 19.000 0.032 0.000 0.810 35 A HN 0.558 8.740 8.150 0.053 0.000 0.448 36 D N -4.307 116.103 120.400 0.017 0.000 2.460 36 D HA 0.021 nan 4.640 nan 0.000 0.229 36 D C 0.002 176.256 176.300 -0.076 0.000 1.170 36 D CA -0.190 53.792 54.000 -0.030 0.000 0.827 36 D CB -0.763 40.029 40.800 -0.014 0.000 0.973 36 D HN -0.201 8.166 8.370 0.036 0.024 0.496 37 G N -1.730 106.989 108.800 -0.135 0.000 2.176 37 G HA2 -0.375 nan 3.960 nan 0.000 0.253 37 G HA3 -0.375 nan 3.960 nan 0.000 0.253 37 G C -1.815 173.089 174.900 0.006 0.000 0.979 37 G CA 0.182 45.048 45.100 -0.391 0.000 0.641 37 G HN -0.411 7.773 8.290 -0.040 0.083 0.530 38 A N -0.267 122.637 122.820 0.141 0.000 2.401 38 A HA 0.508 nan 4.320 nan 0.000 0.259 38 A C -1.472 176.230 177.584 0.195 0.000 1.103 38 A CA -0.155 51.974 52.037 0.153 0.000 0.789 38 A CB 0.784 19.831 19.000 0.078 0.000 1.035 38 A HN -0.309 7.846 8.150 0.105 0.058 0.491 39 L N 2.621 123.928 121.223 0.140 0.000 2.322 39 L HA 0.641 nan 4.340 nan 0.000 0.281 39 L C -0.945 175.921 176.870 -0.008 0.000 1.014 39 L CA -0.995 53.861 54.840 0.026 0.000 0.815 39 L CB 1.887 43.965 42.059 0.031 0.000 1.247 39 L HN 0.407 8.626 8.230 0.145 0.098 0.421 40 T N 3.549 118.058 114.554 -0.075 0.000 2.909 40 T HA 0.749 nan 4.350 nan 0.000 0.299 40 T C -1.545 173.074 174.700 -0.134 0.000 1.073 40 T CA -1.031 61.028 62.100 -0.068 0.000 0.999 40 T CB 3.403 72.242 68.868 -0.048 0.000 1.098 40 T HN 0.125 8.293 8.240 -0.120 0.000 0.477 41 G N 2.073 110.806 108.800 -0.112 0.000 2.336 41 G HA2 0.383 nan 3.960 nan 0.000 0.286 41 G HA3 0.383 nan 3.960 nan 0.000 0.286 41 G C -2.924 171.932 174.900 -0.074 0.000 1.269 41 G CA 1.208 46.216 45.100 -0.153 0.000 0.873 41 G HN -0.314 7.938 8.290 -0.063 0.000 0.494 42 T N -3.155 111.357 114.554 -0.071 0.000 2.909 42 T HA 0.822 nan 4.350 nan 0.000 0.299 42 T C -2.415 172.350 174.700 0.107 0.000 1.073 42 T CA -2.035 60.088 62.100 0.039 0.000 0.999 42 T CB 3.437 72.316 68.868 0.019 0.000 1.098 42 T HN 0.065 8.213 8.240 -0.152 0.000 0.477 43 Y N 1.740 122.107 120.300 0.112 0.000 2.387 43 Y HA 0.522 nan 4.550 nan 0.000 0.336 43 Y C -2.610 173.456 175.900 0.277 0.000 1.067 43 Y CA -1.793 56.422 58.100 0.191 0.000 1.114 43 Y CB 3.287 41.861 38.460 0.189 0.000 1.208 43 Y HN 0.619 9.103 8.280 0.340 0.000 0.458 44 E N 5.872 126.115 120.200 0.073 0.000 2.216 44 E HA 0.433 nan 4.350 nan 0.000 0.260 44 E C 0.499 177.219 176.600 0.201 0.000 0.880 44 E CA -2.294 54.218 56.400 0.186 0.000 0.765 44 E CB 2.654 32.395 29.700 0.070 0.000 1.174 44 E HN 0.833 9.016 8.360 -0.295 0.000 0.417 45 S N 7.074 123.002 115.700 0.380 0.000 2.442 45 S HA -0.247 nan 4.470 nan 0.000 0.236 45 S C -0.883 173.825 174.600 0.179 0.000 1.007 45 S CA 3.062 61.445 58.200 0.306 0.000 0.965 45 S CB 0.280 63.655 63.200 0.292 0.000 0.773 45 S HN 0.039 8.657 8.310 0.513 0.000 0.504 46 A N -1.759 121.150 122.820 0.147 0.000 2.520 46 A HA 0.204 nan 4.320 nan 0.000 0.298 46 A C 0.271 177.907 177.584 0.087 0.000 1.051 46 A CA -0.756 51.343 52.037 0.103 0.000 0.690 46 A CB 2.390 21.439 19.000 0.081 0.000 1.281 46 A HN -0.812 7.401 8.150 0.163 0.034 0.402 47 V N -2.546 117.417 119.914 0.083 0.000 3.398 47 V HA -0.264 nan 4.120 nan 0.000 0.275 47 V C 0.225 176.350 176.094 0.052 0.000 1.207 47 V CA 1.438 63.787 62.300 0.081 0.000 1.189 47 V CB -2.176 29.703 31.823 0.093 0.000 0.838 47 V HN 0.913 9.155 8.190 0.086 0.000 0.546 48 G N 0.736 109.559 108.800 0.038 0.000 4.193 48 G HA2 0.056 nan 3.960 nan 0.000 0.265 48 G HA3 0.056 nan 3.960 nan 0.000 0.265 48 G C -2.259 172.643 174.900 0.003 0.000 3.257 48 G CA 0.454 45.565 45.100 0.018 0.000 0.596 48 G HN -0.420 7.819 8.290 0.043 0.077 0.281 49 N N -0.387 118.312 118.700 -0.002 0.000 2.864 49 N HA 0.023 nan 4.740 nan 0.000 0.247 49 N C -1.015 174.468 175.510 -0.045 0.000 1.071 49 N CA -0.218 52.812 53.050 -0.033 0.000 1.056 49 N CB 1.699 40.163 38.487 -0.039 0.000 1.661 49 N HN -0.128 8.525 8.380 0.010 -0.267 0.570 50 A N 1.575 124.347 122.820 -0.080 0.000 2.015 50 A HA -0.196 nan 4.320 nan 0.000 0.219 50 A C 1.337 178.883 177.584 -0.064 0.000 1.163 50 A CA 2.446 54.454 52.037 -0.049 0.000 0.646 50 A CB -0.438 18.558 19.000 -0.008 0.000 0.806 50 A HN 0.503 8.595 8.150 -0.096 0.000 0.448 51 E N -3.018 117.039 120.200 -0.238 0.000 2.338 51 E HA -0.216 nan 4.350 nan 0.000 0.197 51 E C 0.948 177.527 176.600 -0.035 0.000 1.007 51 E CA 2.282 58.548 56.400 -0.223 0.000 0.849 51 E CB -0.612 28.841 29.700 -0.411 0.000 0.774 51 E HN 0.649 8.806 8.360 -0.279 0.036 0.506 52 S N -2.350 113.347 115.700 -0.005 0.000 2.554 52 S HA 0.117 nan 4.470 nan 0.000 0.226 52 S C -0.135 174.555 174.600 0.150 0.000 0.980 52 S CA -0.928 57.361 58.200 0.149 0.000 0.939 52 S CB 0.964 64.264 63.200 0.167 0.000 0.832 52 S HN -0.496 7.648 8.310 -0.023 0.152 0.486 53 R N 2.448 122.911 120.500 -0.061 0.000 2.368 53 R HA 0.378 nan 4.340 nan 0.000 0.302 53 R C -1.231 174.913 176.300 -0.259 0.000 1.002 53 R CA 0.019 56.121 56.100 0.004 0.000 0.929 53 R CB 1.791 32.099 30.300 0.013 0.000 1.073 53 R HN -0.739 7.303 8.270 -0.098 0.169 0.464 54 Y N -0.043 120.367 120.300 0.182 0.000 2.512 54 Y HA 0.205 nan 4.550 nan 0.000 0.348 54 Y C -0.760 175.175 175.900 0.058 0.000 0.990 54 Y CA -1.553 56.615 58.100 0.114 0.000 1.033 54 Y CB 3.524 42.042 38.460 0.095 0.000 1.259 54 Y HN 0.571 9.103 8.280 0.420 0.000 0.461 55 V N 2.304 122.307 119.914 0.147 0.000 2.637 55 V HA 0.236 nan 4.120 nan 0.000 0.296 55 V C -1.028 175.106 176.094 0.067 0.000 1.046 55 V CA 1.516 63.862 62.300 0.077 0.000 1.066 55 V CB -0.772 31.075 31.823 0.041 0.000 0.968 55 V HN 0.763 9.041 8.190 0.145 0.000 0.483 56 L N 3.232 124.493 121.223 0.063 0.000 2.354 56 L HA 0.951 nan 4.340 nan 0.000 0.264 56 L C -1.771 175.140 176.870 0.069 0.000 1.008 56 L CA -1.526 53.367 54.840 0.088 0.000 0.819 56 L CB 3.221 45.349 42.059 0.114 0.000 1.339 56 L HN 0.137 8.393 8.230 0.043 0.000 0.420 57 T N 1.467 116.090 114.554 0.116 0.000 2.900 57 T HA 0.749 nan 4.350 nan 0.000 0.303 57 T C -1.687 173.122 174.700 0.183 0.000 1.142 57 T CA -1.090 61.073 62.100 0.105 0.000 1.007 57 T CB 3.280 72.189 68.868 0.069 0.000 1.156 57 T HN 0.004 8.340 8.240 0.159 0.000 0.490 58 G N 2.554 111.458 108.800 0.172 0.000 2.490 58 G HA2 0.658 nan 3.960 nan 0.000 0.308 58 G HA3 0.658 nan 3.960 nan 0.000 0.308 58 G C -2.916 172.099 174.900 0.191 0.000 1.286 58 G CA 0.784 46.020 45.100 0.227 0.000 0.825 58 G HN 0.014 8.379 8.290 0.125 0.000 0.479 59 R N -2.587 118.044 120.500 0.218 0.000 2.740 59 R HA 1.053 nan 4.340 nan 0.000 0.273 59 R C -2.101 174.366 176.300 0.278 0.000 0.998 59 R CA -2.215 54.002 56.100 0.195 0.000 0.900 59 R CB 4.857 35.218 30.300 0.100 0.000 1.223 59 R HN 0.313 8.735 8.270 0.253 0.000 0.466 60 Y N -2.350 117.987 120.300 0.063 0.000 2.597 60 Y HA 0.548 nan 4.550 nan 0.000 0.340 60 Y C -2.054 173.875 175.900 0.047 0.000 1.097 60 Y CA -2.605 55.534 58.100 0.064 0.000 1.037 60 Y CB 2.178 40.666 38.460 0.047 0.000 1.305 60 Y HN 0.363 8.677 8.280 0.057 0.000 0.463 61 D N 1.074 121.443 120.400 -0.052 0.000 2.342 61 D HA -0.036 nan 4.640 nan 0.000 0.260 61 D C 0.145 176.313 176.300 -0.220 0.000 1.278 61 D CA -0.090 53.839 54.000 -0.118 0.000 0.910 61 D CB 0.046 40.862 40.800 0.027 0.000 1.079 61 D HN -0.162 8.295 8.370 0.145 0.000 0.496 62 S N 3.472 118.929 115.700 -0.405 0.000 2.593 62 S HA 0.059 nan 4.470 nan 0.000 0.217 62 S C 0.212 174.774 174.600 -0.064 0.000 0.966 62 S CA 0.289 58.304 58.200 -0.309 0.000 0.914 62 S CB 0.231 63.192 63.200 -0.398 0.000 0.776 62 S HN -0.004 8.063 8.310 -0.405 0.000 0.523 63 A N 2.434 125.233 122.820 -0.036 0.000 3.216 63 A HA 0.371 nan 4.320 nan 0.000 0.321 63 A C -2.582 175.020 177.584 0.030 0.000 1.042 63 A CA -1.773 50.269 52.037 0.009 0.000 0.838 63 A CB 0.180 19.177 19.000 -0.005 0.000 1.136 63 A HN -0.476 7.821 8.150 -0.062 -0.184 0.483 64 P HA 0.012 nan 4.420 nan 0.000 0.274 64 P C -1.350 175.987 177.300 0.062 0.000 1.256 64 P CA -0.432 62.714 63.100 0.076 0.000 0.795 64 P CB 1.025 32.800 31.700 0.124 0.000 1.038 65 A N 0.026 122.880 122.820 0.057 0.000 2.407 65 A HA 0.078 nan 4.320 nan 0.000 0.248 65 A C 1.117 178.730 177.584 0.049 0.000 1.082 65 A CA -0.221 51.843 52.037 0.045 0.000 0.785 65 A CB 0.766 19.789 19.000 0.039 0.000 1.020 65 A HN 0.251 8.438 8.150 0.062 0.000 0.489 66 T N -2.512 112.067 114.554 0.041 0.000 3.088 66 T HA -0.049 nan 4.350 nan 0.000 0.259 66 T C -0.166 174.556 174.700 0.037 0.000 1.122 66 T CA 0.768 62.893 62.100 0.040 0.000 1.095 66 T CB -0.490 68.398 68.868 0.034 0.000 0.930 66 T HN 0.267 8.528 8.240 0.035 0.000 0.508 67 D N 1.011 121.431 120.400 0.033 0.000 2.380 67 D HA -0.017 nan 4.640 nan 0.000 0.254 67 D C 1.201 177.521 176.300 0.032 0.000 1.288 67 D CA -1.214 52.803 54.000 0.029 0.000 1.008 67 D CB 0.434 41.249 40.800 0.024 0.000 1.099 67 D HN -0.306 8.048 8.370 0.032 0.035 0.537 68 G N -3.296 105.520 108.800 0.027 0.000 3.392 68 G HA2 -0.085 nan 3.960 nan 0.000 0.247 68 G HA3 -0.085 nan 3.960 nan 0.000 0.247 68 G C -0.591 174.324 174.900 0.026 0.000 1.161 68 G CA -0.195 44.921 45.100 0.026 0.000 1.739 68 G HN 0.127 8.431 8.290 0.023 0.000 0.619 69 S N 1.400 117.121 115.700 0.035 0.000 2.610 69 S HA 0.154 nan 4.470 nan 0.000 0.273 69 S C 0.515 175.143 174.600 0.047 0.000 1.274 69 S CA 0.220 58.443 58.200 0.039 0.000 1.023 69 S CB 1.607 64.834 63.200 0.044 0.000 0.962 69 S HN -0.412 7.858 8.310 0.041 0.065 0.523 70 G N 0.921 109.749 108.800 0.046 0.000 2.606 70 G HA2 0.076 nan 3.960 nan 0.000 0.252 70 G HA3 0.076 nan 3.960 nan 0.000 0.252 70 G C -0.978 173.995 174.900 0.120 0.000 1.206 70 G CA -0.342 44.795 45.100 0.063 0.000 0.861 70 G HN 0.068 8.382 8.290 0.039 0.000 0.561 71 T N 4.057 118.730 114.554 0.198 0.000 2.733 71 T HA 0.135 nan 4.350 nan 0.000 0.294 71 T C -0.674 174.159 174.700 0.222 0.000 0.956 71 T CA 0.121 62.366 62.100 0.241 0.000 0.987 71 T CB 0.441 69.527 68.868 0.364 0.000 0.920 71 T HN -0.085 8.289 8.240 0.223 0.000 0.470 72 A N 7.516 130.438 122.820 0.169 0.000 2.425 72 A HA 0.747 nan 4.320 nan 0.000 0.249 72 A C -1.948 175.753 177.584 0.194 0.000 1.084 72 A CA -0.096 52.032 52.037 0.152 0.000 0.781 72 A CB 0.625 19.687 19.000 0.103 0.000 1.019 72 A HN 0.635 8.873 8.150 0.145 0.000 0.490 73 L N -3.129 118.215 121.223 0.200 0.000 2.720 73 L HA 1.060 nan 4.340 nan 0.000 0.261 73 L C -1.879 175.122 176.870 0.218 0.000 1.046 73 L CA -1.349 53.642 54.840 0.252 0.000 0.886 73 L CB 3.554 45.802 42.059 0.314 0.000 1.493 73 L HN 0.616 8.949 8.230 0.173 0.000 0.407 74 G N -3.530 105.428 108.800 0.263 0.000 2.698 74 G HA2 0.783 nan 3.960 nan 0.000 0.293 74 G HA3 0.783 nan 3.960 nan 0.000 0.293 74 G C -3.353 171.754 174.900 0.344 0.000 1.437 74 G CA 0.580 45.787 45.100 0.179 0.000 0.852 74 G HN 0.164 8.638 8.290 0.307 0.000 0.499 75 W N -2.409 118.967 121.300 0.126 0.000 3.074 75 W HA 0.791 nan 4.660 nan 0.000 0.332 75 W C -2.511 174.110 176.519 0.171 0.000 1.253 75 W CA -1.907 55.500 57.345 0.104 0.000 1.180 75 W CB 1.658 31.141 29.460 0.039 0.000 1.445 75 W HN 0.233 8.291 8.180 -0.205 0.000 0.573 76 T N 0.820 115.549 114.554 0.292 0.000 2.863 76 T HA 0.694 nan 4.350 nan 0.000 0.285 76 T C -1.827 172.967 174.700 0.156 0.000 1.009 76 T CA -0.486 61.706 62.100 0.154 0.000 0.989 76 T CB 2.115 71.014 68.868 0.053 0.000 1.004 76 T HN 0.490 8.933 8.240 0.339 0.000 0.455 77 V N 3.770 123.676 119.914 -0.014 0.000 2.444 77 V HA 0.617 nan 4.120 nan 0.000 0.294 77 V C -1.805 173.909 176.094 -0.632 0.000 1.022 77 V CA -1.117 60.974 62.300 -0.347 0.000 0.850 77 V CB 2.538 33.956 31.823 -0.675 0.000 0.992 77 V HN 0.645 8.816 8.190 -0.031 0.000 0.426 78 A N 5.900 128.471 122.820 -0.416 0.000 2.320 78 A HA 0.457 nan 4.320 nan 0.000 0.287 78 A C -0.184 177.180 177.584 -0.366 0.000 1.181 78 A CA -1.679 50.147 52.037 -0.352 0.000 0.831 78 A CB 1.036 19.969 19.000 -0.111 0.000 1.102 78 A HN 0.548 8.550 8.150 -0.247 0.000 0.513 79 W N 5.265 126.509 121.300 -0.094 0.000 1.496 79 W HA -0.056 nan 4.660 nan 0.000 0.422 79 W C -1.481 175.069 176.519 0.052 0.000 0.638 79 W CA -1.412 55.797 57.345 -0.228 0.000 2.105 79 W CB -0.689 28.569 29.460 -0.336 0.000 1.639 79 W HN 0.592 8.712 8.180 -0.099 0.000 0.304 80 K N 1.254 121.864 120.400 0.350 0.000 2.482 80 K HA 0.550 nan 4.320 nan 0.000 0.251 80 K C -2.159 174.609 176.600 0.279 0.000 0.936 80 K CA -0.908 55.538 56.287 0.266 0.000 0.791 80 K CB 2.728 35.287 32.500 0.097 0.000 1.213 80 K HN -0.166 8.208 8.250 0.318 0.068 0.428 81 N N 4.422 123.211 118.700 0.147 0.000 3.387 81 N HA 0.234 nan 4.740 nan 0.000 0.322 81 N C 0.961 176.389 175.510 -0.136 0.000 1.588 81 N CA -1.315 51.703 53.050 -0.053 0.000 0.778 81 N CB 1.089 39.411 38.487 -0.275 0.000 1.883 81 N HN 0.527 9.005 8.380 0.164 0.000 0.628 82 N N -0.559 117.942 118.700 -0.331 0.000 2.453 82 N HA -0.122 nan 4.740 nan 0.000 0.183 82 N C 0.269 175.349 175.510 -0.717 0.000 1.041 82 N CA 2.531 55.228 53.050 -0.589 0.000 0.900 82 N CB -0.325 37.620 38.487 -0.905 0.000 0.961 82 N HN 0.339 8.534 8.380 -0.308 0.000 0.443 83 Y N -3.776 116.512 120.300 -0.019 0.000 2.444 83 Y HA 0.068 nan 4.550 nan 0.000 0.252 83 Y C -0.380 175.536 175.900 0.027 0.000 1.091 83 Y CA 0.742 58.843 58.100 0.001 0.000 1.276 83 Y CB 1.557 40.011 38.460 -0.010 0.000 1.170 83 Y HN -0.274 8.141 8.280 -0.213 -0.263 0.517 84 R N -2.839 117.754 120.500 0.154 0.000 2.643 84 R HA 0.267 nan 4.340 nan 0.000 0.269 84 R C -2.904 173.468 176.300 0.120 0.000 1.037 84 R CA -0.556 55.639 56.100 0.158 0.000 0.894 84 R CB 4.225 34.669 30.300 0.241 0.000 1.238 84 R HN -0.651 7.804 8.270 0.101 -0.124 0.459 85 N N 1.378 120.097 118.700 0.033 0.000 2.480 85 N HA 0.354 nan 4.740 nan 0.000 0.289 85 N C -0.971 174.422 175.510 -0.195 0.000 1.073 85 N CA 0.021 53.016 53.050 -0.093 0.000 0.885 85 N CB 1.353 39.695 38.487 -0.241 0.000 1.421 85 N HN 0.143 8.538 8.380 0.025 0.000 0.503 86 A N 2.347 125.114 122.820 -0.089 0.000 2.345 86 A HA 0.144 nan 4.320 nan 0.000 0.225 86 A C 0.396 177.963 177.584 -0.029 0.000 1.243 86 A CA -0.480 51.522 52.037 -0.057 0.000 0.875 86 A CB 0.749 19.731 19.000 -0.029 0.000 0.929 86 A HN 0.873 9.040 8.150 0.030 0.000 0.502 87 H N -0.875 118.248 119.070 0.088 0.000 2.604 87 H HA -0.435 nan 4.556 nan 0.000 0.321 87 H C -1.729 173.634 175.328 0.058 0.000 1.132 87 H CA 1.016 57.100 56.048 0.059 0.000 1.129 87 H CB -2.846 26.933 29.762 0.027 0.000 1.526 87 H HN 0.152 8.464 8.280 -0.402 -0.273 0.415 88 S N -4.818 110.983 115.700 0.169 0.000 2.587 88 S HA 0.720 nan 4.470 nan 0.000 0.269 88 S C -2.763 171.985 174.600 0.247 0.000 1.154 88 S CA -0.336 57.974 58.200 0.184 0.000 0.824 88 S CB 4.060 67.348 63.200 0.146 0.000 1.118 88 S HN -0.241 8.163 8.310 0.157 0.000 0.462 89 A N -1.613 121.306 122.820 0.165 0.000 2.520 89 A HA 0.710 nan 4.320 nan 0.000 0.298 89 A C -2.419 175.171 177.584 0.009 0.000 1.051 89 A CA -0.388 51.640 52.037 -0.015 0.000 0.690 89 A CB 3.495 22.461 19.000 -0.057 0.000 1.281 89 A HN 0.459 8.687 8.150 0.130 0.000 0.402 90 T N 3.589 118.075 114.554 -0.112 0.000 2.855 90 T HA 0.762 nan 4.350 nan 0.000 0.281 90 T C -1.077 173.412 174.700 -0.352 0.000 1.007 90 T CA -1.084 60.844 62.100 -0.286 0.000 1.009 90 T CB 2.085 70.648 68.868 -0.508 0.000 0.983 90 T HN 0.488 8.525 8.240 -0.339 0.000 0.455 91 T N 0.922 115.278 114.554 -0.329 0.000 2.797 91 T HA 0.752 nan 4.350 nan 0.000 0.279 91 T C -1.062 173.448 174.700 -0.317 0.000 0.991 91 T CA -2.576 59.396 62.100 -0.213 0.000 0.979 91 T CB 1.529 70.333 68.868 -0.108 0.000 0.943 91 T HN 0.365 8.436 8.240 -0.282 0.000 0.444 92 W N 3.414 124.344 121.300 -0.616 0.000 2.478 92 W HA 0.561 nan 4.660 nan 0.000 0.318 92 W C -1.323 174.874 176.519 -0.537 0.000 1.062 92 W CA -1.541 55.403 57.345 -0.668 0.000 1.210 92 W CB 2.179 30.812 29.460 -1.378 0.000 1.325 92 W HN 0.817 8.869 8.180 -0.213 0.000 0.496 93 S N 2.213 117.879 115.700 -0.057 0.000 2.519 93 S HA 0.783 nan 4.470 nan 0.000 0.309 93 S C -1.308 173.315 174.600 0.039 0.000 1.100 93 S CA -1.306 56.884 58.200 -0.016 0.000 1.059 93 S CB 1.396 64.591 63.200 -0.009 0.000 1.008 93 S HN 0.553 8.862 8.310 -0.001 0.000 0.478 94 G N 3.409 112.255 108.800 0.075 0.000 2.450 94 G HA2 0.535 nan 3.960 nan 0.000 0.273 94 G HA3 0.535 nan 3.960 nan 0.000 0.273 94 G C -3.626 171.355 174.900 0.135 0.000 1.221 94 G CA 0.953 46.120 45.100 0.111 0.000 0.900 94 G HN 0.382 8.721 8.290 0.083 0.000 0.483 95 Q N -2.870 117.020 119.800 0.149 0.000 2.320 95 Q HA 0.630 nan 4.340 nan 0.000 0.272 95 Q C -2.336 173.765 176.000 0.169 0.000 1.023 95 Q CA -1.801 54.097 55.803 0.159 0.000 0.855 95 Q CB 4.286 33.092 28.738 0.114 0.000 1.367 95 Q HN -0.023 8.336 8.270 0.149 0.000 0.406 96 Y N 4.054 124.396 120.300 0.070 0.000 2.359 96 Y HA 0.309 nan 4.550 nan 0.000 0.330 96 Y C -2.332 173.619 175.900 0.085 0.000 1.143 96 Y CA 0.039 58.166 58.100 0.045 0.000 1.318 96 Y CB 1.175 39.647 38.460 0.021 0.000 1.234 96 Y HN 0.332 8.804 8.280 0.319 0.000 0.522 97 V N 8.347 127.869 119.914 -0.654 0.000 2.525 97 V HA 0.358 nan 4.120 nan 0.000 0.299 97 V C -1.021 174.615 176.094 -0.763 0.000 1.034 97 V CA -0.942 61.041 62.300 -0.528 0.000 0.863 97 V CB 2.464 34.184 31.823 -0.172 0.000 0.999 97 V HN 0.731 8.595 8.190 -0.542 0.000 0.423 98 G N 3.227 111.637 108.800 -0.650 0.000 2.563 98 G HA2 0.545 nan 3.960 nan 0.000 0.283 98 G HA3 0.545 nan 3.960 nan 0.000 0.283 98 G C -0.847 174.020 174.900 -0.055 0.000 1.309 98 G CA -1.051 43.880 45.100 -0.282 0.000 1.022 98 G HN 0.360 8.384 8.290 -0.444 0.000 0.501 99 G N -1.960 106.869 108.800 0.048 0.000 2.409 99 G HA2 -0.236 nan 3.960 nan 0.000 0.421 99 G HA3 -0.236 nan 3.960 nan 0.000 0.421 99 G C 0.218 175.152 174.900 0.055 0.000 1.259 99 G CA -0.698 44.429 45.100 0.045 0.000 1.011 99 G HN -0.096 8.260 8.290 0.111 0.000 0.497 100 A N 2.002 124.847 122.820 0.042 0.000 1.972 100 A HA -0.118 nan 4.320 nan 0.000 0.219 100 A C 0.390 178.002 177.584 0.046 0.000 1.169 100 A CA 1.909 53.968 52.037 0.038 0.000 0.635 100 A CB -0.001 19.016 19.000 0.029 0.000 0.810 100 A HN 0.346 8.517 8.150 0.034 0.000 0.446 101 E N -1.544 118.688 120.200 0.053 0.000 3.167 101 E HA 0.171 nan 4.350 nan 0.000 0.212 101 E C -1.314 175.346 176.600 0.100 0.000 1.143 101 E CA -2.210 54.234 56.400 0.072 0.000 1.002 101 E CB -0.318 29.419 29.700 0.060 0.000 1.315 101 E HN -0.087 8.282 8.360 0.046 0.018 0.422 102 A N 3.567 126.468 122.820 0.136 0.000 2.540 102 A HA 0.078 nan 4.320 nan 0.000 0.239 102 A C -1.201 176.611 177.584 0.381 0.000 1.061 102 A CA 0.915 53.085 52.037 0.222 0.000 0.758 102 A CB 0.370 19.587 19.000 0.362 0.000 0.991 102 A HN 0.442 8.662 8.150 0.117 0.000 0.502 103 R N -0.581 120.108 120.500 0.316 0.000 2.734 103 R HA 0.750 nan 4.340 nan 0.000 0.271 103 R C -2.626 173.790 176.300 0.193 0.000 1.021 103 R CA -1.906 54.423 56.100 0.381 0.000 0.893 103 R CB 2.951 33.404 30.300 0.256 0.000 1.244 103 R HN 0.488 8.816 8.270 0.097 0.000 0.464 104 I N 0.260 120.944 120.570 0.190 0.000 2.439 104 I HA 0.350 nan 4.170 nan 0.000 0.285 104 I C -2.003 174.270 176.117 0.260 0.000 1.021 104 I CA -1.005 60.383 61.300 0.147 0.000 1.091 104 I CB 2.211 40.206 38.000 -0.009 0.000 1.242 104 I HN 0.122 8.519 8.210 0.311 0.000 0.439 105 N N 8.969 127.787 118.700 0.197 0.000 2.426 105 N HA 0.581 nan 4.740 nan 0.000 0.275 105 N C -1.469 174.167 175.510 0.210 0.000 1.019 105 N CA -0.065 53.098 53.050 0.188 0.000 0.941 105 N CB 1.847 40.404 38.487 0.116 0.000 1.123 105 N HN -0.004 8.470 8.380 0.156 0.000 0.486 106 T N 0.153 114.865 114.554 0.264 0.000 2.906 106 T HA 0.722 nan 4.350 nan 0.000 0.295 106 T C -1.093 173.740 174.700 0.222 0.000 1.075 106 T CA -2.275 59.988 62.100 0.272 0.000 1.005 106 T CB 3.054 72.189 68.868 0.446 0.000 1.136 106 T HN 0.690 9.096 8.240 0.277 0.000 0.498 107 Q N 0.963 120.838 119.800 0.125 0.000 2.348 107 Q HA 0.867 nan 4.340 nan 0.000 0.271 107 Q C -1.428 174.565 176.000 -0.011 0.000 1.067 107 Q CA -1.407 54.394 55.803 -0.004 0.000 0.839 107 Q CB 4.297 32.997 28.738 -0.064 0.000 1.354 107 Q HN 0.481 8.810 8.270 0.098 0.000 0.447 108 W N -2.293 118.909 121.300 -0.165 0.000 2.950 108 W HA 0.878 nan 4.660 nan 0.000 0.340 108 W C -2.624 173.706 176.519 -0.316 0.000 1.139 108 W CA -2.287 54.818 57.345 -0.400 0.000 1.188 108 W CB 3.283 32.247 29.460 -0.825 0.000 1.426 108 W HN 0.951 8.644 8.180 -0.646 0.100 0.531 109 L N 0.040 121.303 121.223 0.067 0.000 2.381 109 L HA 0.676 nan 4.340 nan 0.000 0.274 109 L C -2.044 174.877 176.870 0.085 0.000 0.988 109 L CA -1.055 53.828 54.840 0.073 0.000 0.824 109 L CB 2.559 44.601 42.059 -0.029 0.000 1.263 109 L HN 0.359 8.549 8.230 -0.066 0.000 0.410 110 L N 5.256 126.586 121.223 0.179 0.000 2.276 110 L HA 0.603 nan 4.340 nan 0.000 0.286 110 L C -1.837 175.052 176.870 0.031 0.000 1.024 110 L CA -1.277 53.589 54.840 0.042 0.000 0.826 110 L CB 2.412 44.465 42.059 -0.010 0.000 1.211 110 L HN 0.666 9.054 8.230 0.264 0.000 0.422 111 T N 9.690 124.252 114.554 0.014 0.000 2.771 111 T HA 0.468 nan 4.350 nan 0.000 0.281 111 T C -0.989 173.720 174.700 0.015 0.000 0.982 111 T CA -0.602 61.501 62.100 0.005 0.000 0.978 111 T CB 1.115 69.981 68.868 -0.003 0.000 0.930 111 T HN 0.866 9.113 8.240 0.012 0.000 0.447 112 S N 6.781 122.477 115.700 -0.006 0.000 2.554 112 S HA 0.357 nan 4.470 nan 0.000 0.278 112 S C 0.029 174.625 174.600 -0.007 0.000 1.242 112 S CA -0.095 58.106 58.200 0.002 0.000 1.051 112 S CB 1.479 64.663 63.200 -0.027 0.000 0.986 112 S HN 0.449 8.744 8.310 -0.025 0.000 0.502 113 G N 4.187 112.998 108.800 0.020 0.000 2.299 113 G HA2 -0.099 nan 3.960 nan 0.000 0.256 113 G HA3 -0.099 nan 3.960 nan 0.000 0.256 113 G C -0.515 174.355 174.900 -0.049 0.000 1.259 113 G CA 0.298 45.393 45.100 -0.008 0.000 0.943 113 G HN -0.162 8.166 8.290 0.062 0.000 0.479 114 T N -1.608 112.903 114.554 -0.070 0.000 2.907 114 T HA 0.249 nan 4.350 nan 0.000 0.290 114 T C -0.273 174.377 174.700 -0.084 0.000 1.066 114 T CA -2.126 59.913 62.100 -0.102 0.000 1.012 114 T CB 1.757 70.532 68.868 -0.156 0.000 1.184 114 T HN -0.388 7.816 8.240 -0.060 0.000 0.522 115 T N -1.998 112.503 114.554 -0.088 0.000 2.828 115 T HA 0.123 nan 4.350 nan 0.000 0.290 115 T C 1.344 176.010 174.700 -0.057 0.000 1.019 115 T CA -0.881 61.182 62.100 -0.061 0.000 1.031 115 T CB 1.107 69.945 68.868 -0.050 0.000 1.001 115 T HN -0.091 8.087 8.240 -0.103 0.000 0.531 116 E N 0.680 120.863 120.200 -0.028 0.000 2.204 116 E HA -0.207 nan 4.350 nan 0.000 0.195 116 E C 2.191 178.799 176.600 0.014 0.000 0.990 116 E CA 2.542 58.936 56.400 -0.009 0.000 0.821 116 E CB -0.510 29.192 29.700 0.004 0.000 0.750 116 E HN 0.563 8.909 8.360 -0.022 0.000 0.477 117 A N -0.070 122.761 122.820 0.019 0.000 1.929 117 A HA -0.115 nan 4.320 nan 0.000 0.216 117 A C 1.180 178.803 177.584 0.064 0.000 1.176 117 A CA 2.614 54.696 52.037 0.075 0.000 0.628 117 A CB -0.324 18.719 19.000 0.071 0.000 0.816 117 A HN 0.142 8.267 8.150 0.002 0.027 0.444 118 N N -3.071 115.564 118.700 -0.108 0.000 2.314 118 N HA 0.050 nan 4.740 nan 0.000 0.200 118 N C 0.458 175.617 175.510 -0.585 0.000 1.135 118 N CA -0.585 52.218 53.050 -0.413 0.000 0.835 118 N CB -0.473 37.811 38.487 -0.339 0.000 0.989 118 N HN -0.508 7.720 8.380 -0.088 0.098 0.478 119 A N 0.876 123.530 122.820 -0.278 0.000 2.019 119 A HA -0.112 nan 4.320 nan 0.000 0.219 119 A C 1.341 178.827 177.584 -0.164 0.000 1.164 119 A CA 2.939 54.869 52.037 -0.179 0.000 0.644 119 A CB -0.769 18.206 19.000 -0.041 0.000 0.805 119 A HN -0.540 7.363 8.150 -0.125 0.172 0.449 120 W N -4.559 116.737 121.300 -0.006 0.000 2.364 120 W HA -0.243 nan 4.660 nan 0.000 0.281 120 W C 0.629 177.144 176.519 -0.007 0.000 1.219 120 W CA 1.332 58.672 57.345 -0.007 0.000 1.220 120 W CB -0.855 28.601 29.460 -0.008 0.000 1.127 120 W HN -0.168 7.898 8.180 -0.148 0.025 0.556 121 K N -1.675 118.425 120.400 -0.500 0.000 2.437 121 K HA 0.234 nan 4.320 nan 0.000 0.205 121 K C 0.744 177.197 176.600 -0.245 0.000 1.026 121 K CA 0.043 56.111 56.287 -0.364 0.000 1.153 121 K CB -0.138 31.849 32.500 -0.855 0.000 0.863 121 K HN -0.736 6.814 8.250 -1.100 0.039 0.502 122 S N 0.338 115.929 115.700 -0.183 0.000 2.453 122 S HA -0.110 nan 4.470 nan 0.000 0.231 122 S C -0.653 173.913 174.600 -0.058 0.000 1.005 122 S CA 2.437 60.563 58.200 -0.124 0.000 0.949 122 S CB 1.323 64.463 63.200 -0.100 0.000 0.774 122 S HN -0.246 7.821 8.310 -0.153 0.151 0.510 123 T N 3.425 117.963 114.554 -0.027 0.000 2.881 123 T HA 0.456 nan 4.350 nan 0.000 0.291 123 T C -1.262 173.445 174.700 0.011 0.000 0.990 123 T CA -0.369 61.730 62.100 -0.002 0.000 0.976 123 T CB 1.931 70.796 68.868 -0.005 0.000 0.970 123 T HN -0.514 7.677 8.240 -0.022 0.036 0.438 124 L N 5.537 126.787 121.223 0.045 0.000 2.360 124 L HA 0.530 nan 4.340 nan 0.000 0.271 124 L C -1.457 175.411 176.870 -0.004 0.000 1.057 124 L CA -0.736 54.139 54.840 0.058 0.000 0.803 124 L CB 2.232 44.390 42.059 0.166 0.000 1.207 124 L HN 0.452 8.719 8.230 0.061 0.000 0.445 125 V N 0.768 120.546 119.914 -0.226 0.000 2.789 125 V HA 0.707 nan 4.120 nan 0.000 0.311 125 V C -1.774 173.708 176.094 -1.020 0.000 1.073 125 V CA -1.916 60.058 62.300 -0.544 0.000 0.921 125 V CB 3.050 34.694 31.823 -0.297 0.000 1.009 125 V HN -0.042 8.040 8.190 -0.180 0.000 0.426 126 G N 4.961 112.677 108.800 -1.806 0.000 2.650 126 G HA2 0.393 nan 3.960 nan 0.000 0.310 126 G HA3 0.393 nan 3.960 nan 0.000 0.310 126 G C -3.641 170.481 174.900 -1.296 0.000 1.270 126 G CA 0.177 44.319 45.100 -1.596 0.000 0.810 126 G HN 0.100 7.336 8.290 -1.757 0.000 0.493 127 H N -4.913 113.765 119.070 -0.653 0.000 3.016 127 H HA 0.721 nan 4.556 nan 0.000 0.362 127 H C -2.056 173.379 175.328 0.178 0.000 1.233 127 H CA -1.866 54.064 56.048 -0.196 0.000 1.124 127 H CB 3.657 33.341 29.762 -0.130 0.000 1.850 127 H HN -0.000 7.826 8.280 -0.756 0.000 0.549 128 D N -0.788 119.831 120.400 0.365 0.000 2.837 128 D HA 0.175 nan 4.640 nan 0.000 0.220 128 D C -2.029 174.331 176.300 0.099 0.000 1.236 128 D CA -0.210 53.919 54.000 0.214 0.000 0.838 128 D CB 4.217 45.176 40.800 0.265 0.000 1.647 128 D HN -0.002 8.596 8.370 0.380 0.000 0.486 129 T N 3.882 118.408 114.554 -0.048 0.000 2.779 129 T HA 0.672 nan 4.350 nan 0.000 0.280 129 T C -1.491 173.141 174.700 -0.113 0.000 0.987 129 T CA -0.727 61.387 62.100 0.023 0.000 0.966 129 T CB 0.981 69.906 68.868 0.096 0.000 0.933 129 T HN 0.024 8.216 8.240 -0.080 0.000 0.442 130 F N 5.658 125.761 119.950 0.255 0.000 2.443 130 F HA 0.591 nan 4.527 nan 0.000 0.335 130 F C -0.790 175.309 175.800 0.498 0.000 1.104 130 F CA -1.401 56.807 58.000 0.346 0.000 1.013 130 F CB 2.478 41.642 39.000 0.273 0.000 1.136 130 F HN 0.649 9.207 8.300 0.430 0.000 0.470 131 T N -1.824 113.152 114.554 0.703 0.000 2.916 131 T HA 0.604 nan 4.350 nan 0.000 0.292 131 T C 0.478 175.457 174.700 0.465 0.000 1.064 131 T CA -1.904 60.547 62.100 0.584 0.000 1.011 131 T CB 3.147 72.215 68.868 0.333 0.000 1.152 131 T HN 0.843 9.470 8.240 0.645 0.000 0.510 132 K N 0.746 121.213 120.400 0.111 0.000 2.365 132 K HA 0.010 nan 4.320 nan 0.000 0.197 132 K C -0.156 176.526 176.600 0.137 0.000 1.042 132 K CA 2.007 58.206 56.287 -0.147 0.000 0.987 132 K CB 0.179 32.456 32.500 -0.373 0.000 0.779 132 K HN 0.378 8.703 8.250 0.125 0.000 0.484 133 V N 0.060 120.068 119.914 0.157 0.000 2.406 133 V HA 0.072 nan 4.120 nan 0.000 0.272 133 V C -1.165 174.942 176.094 0.021 0.000 1.043 133 V CA -0.522 61.822 62.300 0.073 0.000 0.915 133 V CB -0.283 31.568 31.823 0.047 0.000 0.988 133 V HN -0.359 7.877 8.190 0.167 0.055 0.466 134 K N 8.049 128.262 120.400 -0.311 0.000 2.297 134 K HA 0.240 nan 4.320 nan 0.000 0.286 134 K C -1.788 174.676 176.600 -0.227 0.000 1.053 134 K CA -2.395 53.562 56.287 -0.551 0.000 0.940 134 K CB 0.714 32.594 32.500 -1.033 0.000 1.019 134 K HN 0.165 8.229 8.250 -0.310 0.000 0.475 135 P HA 0.000 nan 4.420 nan 0.000 0.216 135 P CA 0.000 63.061 63.100 -0.065 0.000 0.800 135 P CB 0.000 31.690 31.700 -0.017 0.000 0.726