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 1hqq_1_C DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYES AVGNAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAWKSTLV GHDTFTKVK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 16 G C 0.000 174.800 174.900 -0.167 0.000 0.946 16 G CA 0.000 45.070 45.100 -0.050 0.000 0.502 17 I N 1.689 122.025 120.570 -0.390 0.000 2.585 17 I HA 0.083 4.253 4.170 -0.000 0.000 0.254 17 I C 1.143 177.246 176.117 -0.023 0.000 1.129 17 I CA 0.744 61.863 61.300 -0.301 0.000 1.455 17 I CB -0.025 37.603 38.000 -0.620 0.000 1.111 17 I HN -0.057 nan 8.210 nan 0.000 0.433 18 T N 2.046 116.509 114.554 -0.153 0.000 2.908 18 T HA 0.389 4.738 4.350 -0.000 0.000 0.301 18 T C 0.320 174.943 174.700 -0.128 0.000 1.019 18 T CA 0.896 62.906 62.100 -0.151 0.000 1.152 18 T CB 0.511 69.287 68.868 -0.153 0.000 0.966 18 T HN 0.671 nan 8.240 nan 0.000 0.540 19 G N 2.546 111.233 108.800 -0.188 0.000 2.340 19 G HA2 0.222 4.182 3.960 -0.000 0.000 0.282 19 G HA3 0.222 4.182 3.960 -0.000 0.000 0.282 19 G C -0.880 173.800 174.900 -0.367 0.000 1.312 19 G CA -0.953 43.981 45.100 -0.277 0.000 0.942 19 G HN 0.684 nan 8.290 nan 0.000 0.495 20 T N 0.703 114.973 114.554 -0.474 0.000 2.795 20 T HA 0.607 4.957 4.350 -0.000 0.000 0.282 20 T C -1.029 173.228 174.700 -0.738 0.000 0.980 20 T CA 0.254 62.040 62.100 -0.523 0.000 1.012 20 T CB 0.838 69.442 68.868 -0.441 0.000 0.936 20 T HN 0.456 nan 8.240 nan 0.000 0.457 21 W N 1.836 122.832 121.300 -0.506 0.000 2.781 21 W HA 0.644 5.305 4.660 0.000 0.000 0.345 21 W C -1.164 175.147 176.519 -0.346 0.000 1.085 21 W CA -0.901 56.295 57.345 -0.249 0.000 1.198 21 W CB 1.224 30.758 29.460 0.123 0.000 1.423 21 W HN 0.552 nan 8.180 nan 0.000 0.532 22 Y N 2.287 122.896 120.300 0.515 0.000 2.462 22 Y HA 0.336 4.886 4.550 0.000 0.000 0.346 22 Y C 0.437 176.531 175.900 0.323 0.000 0.976 22 Y CA -1.315 56.993 58.100 0.346 0.000 1.044 22 Y CB 1.342 39.902 38.460 0.167 0.000 1.230 22 Y HN 0.410 nan 8.280 nan 0.000 0.455 23 N N 0.531 119.401 118.700 0.283 0.000 2.671 23 N HA 0.211 4.951 4.740 -0.000 0.000 0.303 23 N C 0.096 175.628 175.510 0.037 0.000 1.277 23 N CA -0.652 52.343 53.050 -0.091 0.000 0.933 23 N CB 0.796 39.028 38.487 -0.426 0.000 1.190 23 N HN 0.744 nan 8.380 nan 0.000 0.600 24 Q N -0.686 119.110 119.800 -0.007 0.000 2.378 24 Q HA 0.213 4.553 4.340 -0.000 0.000 0.205 24 Q C 1.400 177.428 176.000 0.046 0.000 0.954 24 Q CA 0.594 56.418 55.803 0.036 0.000 0.901 24 Q CB 0.004 28.763 28.738 0.036 0.000 0.981 24 Q HN 0.512 nan 8.270 nan 0.000 0.483 25 L N -0.782 120.473 121.223 0.054 0.000 2.492 25 L HA 0.068 4.408 4.340 -0.000 0.000 0.223 25 L C 0.947 177.860 176.870 0.071 0.000 1.132 25 L CA 0.613 55.491 54.840 0.063 0.000 0.850 25 L CB 0.101 42.206 42.059 0.076 0.000 0.966 25 L HN 0.411 nan 8.230 nan 0.000 0.454 26 G N -0.373 108.481 108.800 0.091 0.000 2.145 26 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.176 26 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.176 26 G C -0.012 174.962 174.900 0.122 0.000 1.013 26 G CA -0.030 45.126 45.100 0.094 0.000 0.689 26 G HN 0.228 nan 8.290 nan 0.000 0.506 27 S N -0.301 115.490 115.700 0.151 0.000 2.578 27 S HA 0.833 5.303 4.470 -0.000 0.000 0.301 27 S C 0.075 174.721 174.600 0.076 0.000 1.091 27 S CA -0.274 57.990 58.200 0.107 0.000 1.032 27 S CB 1.956 65.260 63.200 0.172 0.000 1.064 27 S HN 0.406 nan 8.310 nan 0.000 0.508 28 T N 2.658 117.164 114.554 -0.080 0.000 2.792 28 T HA 0.476 4.826 4.350 -0.000 0.000 0.280 28 T C -1.272 173.248 174.700 -0.300 0.000 0.990 28 T CA -0.311 61.723 62.100 -0.111 0.000 0.960 28 T CB 0.460 69.305 68.868 -0.039 0.000 0.939 28 T HN 0.436 nan 8.240 nan 0.000 0.439 29 F N 4.982 124.676 119.950 -0.427 0.000 2.375 29 F HA 0.635 5.161 4.527 -0.002 0.000 0.361 29 F C -1.108 174.494 175.800 -0.329 0.000 1.117 29 F CA -1.663 56.046 58.000 -0.485 0.000 1.037 29 F CB 0.266 38.898 39.000 -0.614 0.000 1.192 29 F HN 0.436 nan 8.300 nan 0.000 0.452 30 I N 7.680 127.891 120.570 -0.598 0.000 2.330 30 I HA 0.478 4.648 4.170 -0.000 0.000 0.289 30 I C -0.835 174.830 176.117 -0.753 0.000 1.001 30 I CA -0.907 60.051 61.300 -0.569 0.000 1.193 30 I CB 1.476 39.282 38.000 -0.322 0.000 1.345 30 I HN 0.426 nan 8.210 nan 0.000 0.461 31 V N 5.257 124.685 119.914 -0.811 0.000 3.007 31 V HA 0.601 4.721 4.120 -0.000 0.000 0.311 31 V C -0.614 175.233 176.094 -0.411 0.000 1.120 31 V CA -0.055 61.811 62.300 -0.724 0.000 0.980 31 V CB 2.845 33.978 31.823 -1.150 0.000 1.033 31 V HN 0.726 nan 8.190 nan 0.000 0.429 32 T N 4.668 119.040 114.554 -0.303 0.000 2.809 32 T HA 0.697 5.047 4.350 -0.000 0.000 0.284 32 T C -0.411 174.179 174.700 -0.183 0.000 0.992 32 T CA 0.065 62.040 62.100 -0.208 0.000 0.957 32 T CB 1.351 70.132 68.868 -0.144 0.000 0.942 32 T HN 1.098 nan 8.240 nan 0.000 0.439 33 A N 2.926 125.622 122.820 -0.207 0.000 2.260 33 A HA 0.720 5.040 4.320 -0.000 0.000 0.312 33 A C 0.840 178.422 177.584 -0.004 0.000 1.321 33 A CA -0.594 51.310 52.037 -0.223 0.000 0.928 33 A CB 0.059 18.699 19.000 -0.600 0.000 1.158 33 A HN 0.927 nan 8.150 nan 0.000 0.542 34 G N 0.588 109.469 108.800 0.135 0.000 2.539 34 G HA2 0.456 4.416 3.960 -0.000 0.000 0.258 34 G HA3 0.456 4.416 3.960 -0.000 0.000 0.258 34 G C 1.061 176.070 174.900 0.182 0.000 1.202 34 G CA 0.105 45.277 45.100 0.121 0.000 0.851 34 G HN 1.266 nan 8.290 nan 0.000 0.556 35 A N 0.339 123.215 122.820 0.093 0.000 2.067 35 A HA -0.051 4.269 4.320 -0.000 0.000 0.219 35 A C 1.937 179.534 177.584 0.022 0.000 1.158 35 A CA 1.937 54.017 52.037 0.072 0.000 0.661 35 A CB -0.205 18.817 19.000 0.036 0.000 0.801 35 A HN 0.724 nan 8.150 nan 0.000 0.452 36 D N -2.087 118.318 120.400 0.007 0.000 2.347 36 D HA 0.185 4.825 4.640 -0.000 0.000 0.213 36 D C 1.161 177.388 176.300 -0.122 0.000 0.985 36 D CA 1.171 55.147 54.000 -0.041 0.000 0.879 36 D CB -0.248 40.541 40.800 -0.018 0.000 0.919 36 D HN 0.779 nan 8.370 nan 0.000 0.526 37 G N 0.004 108.704 108.800 -0.168 0.000 2.175 37 G HA2 0.013 3.973 3.960 -0.000 0.000 0.182 37 G HA3 0.013 3.973 3.960 -0.000 0.000 0.182 37 G C 0.290 175.150 174.900 -0.067 0.000 1.003 37 G CA 0.045 44.851 45.100 -0.491 0.000 0.666 37 G HN 0.721 nan 8.290 nan 0.000 0.506 38 A N 0.138 123.032 122.820 0.123 0.000 2.304 38 A HA 0.862 5.182 4.320 -0.000 0.000 0.301 38 A C 0.031 177.744 177.584 0.215 0.000 1.132 38 A CA -0.201 51.926 52.037 0.150 0.000 0.819 38 A CB 0.748 19.794 19.000 0.076 0.000 1.094 38 A HN 0.792 nan 8.150 nan 0.000 0.492 39 L N 1.850 123.164 121.223 0.151 0.000 2.356 39 L HA 0.640 4.980 4.340 -0.000 0.000 0.277 39 L C -0.036 176.840 176.870 0.011 0.000 0.996 39 L CA -0.434 54.441 54.840 0.058 0.000 0.822 39 L CB 2.353 44.462 42.059 0.084 0.000 1.256 39 L HN 0.932 nan 8.230 nan 0.000 0.413 40 T N -0.565 113.952 114.554 -0.062 0.000 2.916 40 T HA 0.931 5.281 4.350 -0.000 0.000 0.305 40 T C -0.268 174.346 174.700 -0.142 0.000 1.119 40 T CA -0.292 61.770 62.100 -0.064 0.000 1.008 40 T CB 2.628 71.472 68.868 -0.040 0.000 1.129 40 T HN 0.912 nan 8.240 nan 0.000 0.480 41 G N 0.931 109.657 108.800 -0.123 0.000 2.399 41 G HA2 0.588 4.548 3.960 -0.000 0.000 0.256 41 G HA3 0.588 4.548 3.960 -0.000 0.000 0.256 41 G C -0.876 173.965 174.900 -0.099 0.000 1.236 41 G CA -0.078 44.915 45.100 -0.178 0.000 0.914 41 G HN 1.654 nan 8.290 nan 0.000 0.482 42 T N -2.714 111.772 114.554 -0.114 0.000 2.909 42 T HA 0.670 5.019 4.350 -0.000 0.000 0.299 42 T C -1.740 173.008 174.700 0.080 0.000 1.073 42 T CA -0.566 61.539 62.100 0.009 0.000 0.999 42 T CB 2.348 71.212 68.868 -0.007 0.000 1.098 42 T HN 0.982 nan 8.240 nan 0.000 0.477 43 Y N 1.704 122.066 120.300 0.103 0.000 2.341 43 Y HA 0.562 5.112 4.550 -0.001 0.000 0.338 43 Y C 0.107 176.180 175.900 0.289 0.000 0.965 43 Y CA -0.448 57.770 58.100 0.195 0.000 1.108 43 Y CB 1.185 39.779 38.460 0.222 0.000 1.180 43 Y HN 1.007 nan 8.280 nan 0.000 0.458 44 E N 1.959 122.221 120.200 0.102 0.000 2.456 44 E HA 0.593 4.943 4.350 -0.000 0.000 0.276 44 E C -1.209 175.465 176.600 0.123 0.000 0.981 44 E CA -1.162 55.347 56.400 0.183 0.000 0.814 44 E CB 1.432 31.180 29.700 0.080 0.000 1.382 44 E HN 0.491 nan 8.360 nan 0.000 0.459 45 S N -0.307 115.478 115.700 0.142 0.000 2.624 45 S HA 0.443 4.912 4.470 -0.000 0.000 0.263 45 S C 1.275 175.922 174.600 0.078 0.000 1.287 45 S CA -0.155 58.111 58.200 0.111 0.000 0.990 45 S CB 1.207 64.465 63.200 0.096 0.000 0.950 45 S HN 0.788 nan 8.310 nan 0.000 0.561 46 A N 0.684 123.551 122.820 0.078 0.000 1.917 46 A HA -0.044 4.276 4.320 -0.000 0.000 0.219 46 A C 2.101 179.719 177.584 0.057 0.000 1.182 46 A CA 1.905 53.990 52.037 0.080 0.000 0.633 46 A CB -1.411 17.625 19.000 0.060 0.000 0.819 46 A HN 0.832 nan 8.150 nan 0.000 0.448 47 V N -1.003 118.933 119.914 0.038 0.000 2.667 47 V HA 0.120 4.240 4.120 -0.000 0.000 0.252 47 V C 2.060 178.162 176.094 0.014 0.000 1.065 47 V CA 1.335 63.647 62.300 0.020 0.000 1.083 47 V CB -1.373 30.455 31.823 0.008 0.000 0.692 47 V HN 1.223 nan 8.190 nan 0.000 0.468 48 G N 1.658 110.470 108.800 0.019 0.000 2.143 48 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.248 48 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.248 48 G C 0.036 174.923 174.900 -0.022 0.000 0.991 48 G CA 0.354 45.458 45.100 0.005 0.000 0.689 48 G HN 0.859 nan 8.290 nan 0.000 0.522 49 N N -0.553 118.126 118.700 -0.034 0.000 2.395 49 N HA 0.482 5.222 4.740 -0.000 0.000 0.246 49 N C 1.634 177.063 175.510 -0.134 0.000 1.246 49 N CA 0.462 53.465 53.050 -0.079 0.000 0.879 49 N CB 0.856 39.291 38.487 -0.086 0.000 1.098 49 N HN 0.541 nan 8.380 nan 0.000 0.444 50 A N 1.565 124.269 122.820 -0.192 0.000 1.940 50 A HA -0.247 4.073 4.320 -0.000 0.000 0.219 50 A C 1.785 179.061 177.584 -0.513 0.000 1.176 50 A CA 1.613 53.486 52.037 -0.272 0.000 0.631 50 A CB -0.746 18.114 19.000 -0.233 0.000 0.814 50 A HN 0.877 nan 8.150 nan 0.000 0.446 51 E N 0.292 120.090 120.200 -0.671 0.000 2.338 51 E HA -0.066 4.284 4.350 -0.000 0.000 0.197 51 E C 1.683 178.109 176.600 -0.289 0.000 1.007 51 E CA 1.108 57.109 56.400 -0.664 0.000 0.849 51 E CB -0.105 29.309 29.700 -0.477 0.000 0.774 51 E HN 0.734 nan 8.360 nan 0.000 0.506 52 S N -0.381 115.215 115.700 -0.172 0.000 2.602 52 S HA 0.240 4.710 4.470 -0.000 0.000 0.240 52 S C 0.474 175.109 174.600 0.058 0.000 0.992 52 S CA -0.682 57.546 58.200 0.047 0.000 0.971 52 S CB 0.216 63.489 63.200 0.121 0.000 0.855 52 S HN -0.042 nan 8.310 nan 0.000 0.481 53 R N 0.780 121.157 120.500 -0.205 0.000 2.294 53 R HA 0.583 4.923 4.340 -0.000 0.000 0.319 53 R C -1.740 174.382 176.300 -0.296 0.000 0.984 53 R CA -0.426 55.623 56.100 -0.086 0.000 0.861 53 R CB 0.549 30.809 30.300 -0.065 0.000 1.104 53 R HN 0.361 nan 8.270 nan 0.000 0.451 54 Y N 1.953 122.367 120.300 0.190 0.000 2.499 54 Y HA 0.348 4.898 4.550 -0.001 0.000 0.347 54 Y C -0.157 175.793 175.900 0.083 0.000 0.987 54 Y CA -1.025 57.162 58.100 0.145 0.000 1.044 54 Y CB 1.776 40.330 38.460 0.156 0.000 1.245 54 Y HN 0.168 nan 8.280 nan 0.000 0.461 55 V N 4.339 124.358 119.914 0.175 0.000 2.686 55 V HA 0.292 4.412 4.120 -0.000 0.000 0.295 55 V C -0.309 175.834 176.094 0.081 0.000 1.055 55 V CA -0.274 62.083 62.300 0.095 0.000 1.050 55 V CB 0.695 32.554 31.823 0.060 0.000 0.984 55 V HN 0.580 nan 8.190 nan 0.000 0.482 56 L N 2.834 124.097 121.223 0.068 0.000 2.388 56 L HA 0.990 5.330 4.340 -0.000 0.000 0.264 56 L C -0.551 176.363 176.870 0.074 0.000 0.998 56 L CA -0.204 54.690 54.840 0.091 0.000 0.817 56 L CB 2.296 44.420 42.059 0.108 0.000 1.338 56 L HN 0.549 nan 8.230 nan 0.000 0.414 57 T N 0.797 115.426 114.554 0.126 0.000 2.916 57 T HA 0.922 5.272 4.350 -0.000 0.000 0.305 57 T C -0.478 174.336 174.700 0.191 0.000 1.119 57 T CA 0.195 62.362 62.100 0.112 0.000 1.008 57 T CB 1.448 70.361 68.868 0.076 0.000 1.129 57 T HN 1.375 nan 8.240 nan 0.000 0.480 58 G N 2.690 111.599 108.800 0.183 0.000 2.561 58 G HA2 0.708 4.668 3.960 -0.000 0.000 0.310 58 G HA3 0.708 4.668 3.960 -0.000 0.000 0.310 58 G C -1.967 173.050 174.900 0.194 0.000 1.292 58 G CA -0.762 44.480 45.100 0.236 0.000 0.811 58 G HN 0.719 nan 8.290 nan 0.000 0.482 59 R N -1.177 119.453 120.500 0.216 0.000 2.774 59 R HA 0.621 4.961 4.340 -0.000 0.000 0.272 59 R C -1.652 174.808 176.300 0.266 0.000 1.000 59 R CA -0.663 55.549 56.100 0.187 0.000 0.906 59 R CB 1.713 32.068 30.300 0.093 0.000 1.227 59 R HN 0.909 nan 8.270 nan 0.000 0.468 60 Y N -2.226 118.109 120.300 0.058 0.000 2.625 60 Y HA 0.435 4.989 4.550 0.007 0.000 0.338 60 Y C -0.929 174.996 175.900 0.041 0.000 1.123 60 Y CA -1.533 56.601 58.100 0.056 0.000 1.046 60 Y CB 1.106 39.590 38.460 0.040 0.000 1.299 60 Y HN 0.419 nan 8.280 nan 0.000 0.464 61 D N 1.460 121.855 120.400 -0.009 0.000 2.344 61 D HA 0.133 4.773 4.640 -0.000 0.000 0.253 61 D C 0.714 176.906 176.300 -0.181 0.000 1.255 61 D CA 0.493 54.435 54.000 -0.096 0.000 0.894 61 D CB 0.989 41.814 40.800 0.042 0.000 1.067 61 D HN 0.690 nan 8.370 nan 0.000 0.492 62 S N 2.337 117.797 115.700 -0.401 0.000 2.603 62 S HA 0.187 4.657 4.470 -0.000 0.000 0.220 62 S C 0.857 175.435 174.600 -0.037 0.000 0.967 62 S CA -0.052 57.980 58.200 -0.279 0.000 0.920 62 S CB 0.279 63.263 63.200 -0.359 0.000 0.773 62 S HN 0.458 nan 8.310 nan 0.000 0.529 63 A N 2.489 125.297 122.820 -0.020 0.000 3.410 63 A HA 0.539 4.859 4.320 -0.000 0.000 0.276 63 A C -2.473 175.134 177.584 0.037 0.000 0.995 63 A CA -1.256 50.791 52.037 0.017 0.000 0.934 63 A CB 0.324 19.323 19.000 -0.002 0.000 1.191 63 A HN 0.385 nan 8.150 nan 0.000 0.511 64 P HA 0.361 nan 4.420 nan 0.000 0.271 64 P C 0.401 177.739 177.300 0.064 0.000 1.233 64 P CA 0.104 63.253 63.100 0.081 0.000 0.789 64 P CB 0.802 32.577 31.700 0.126 0.000 0.951 65 A N 1.224 124.078 122.820 0.058 0.000 2.406 65 A HA 0.310 4.630 4.320 -0.000 0.000 0.243 65 A C 1.168 178.783 177.584 0.051 0.000 1.082 65 A CA 0.359 52.424 52.037 0.046 0.000 0.786 65 A CB -0.567 18.457 19.000 0.040 0.000 1.029 65 A HN 0.650 nan 8.150 nan 0.000 0.495 66 T N -2.030 112.549 114.554 0.042 0.000 3.214 66 T HA 0.229 4.579 4.350 -0.000 0.000 0.264 66 T C -0.087 174.634 174.700 0.035 0.000 1.012 66 T CA 0.409 62.534 62.100 0.042 0.000 0.901 66 T CB -0.367 68.523 68.868 0.037 0.000 1.070 66 T HN 0.667 nan 8.240 nan 0.000 0.561 67 D N 0.404 120.824 120.400 0.033 0.000 2.342 67 D HA 0.336 4.976 4.640 -0.000 0.000 0.221 67 D C 1.600 177.917 176.300 0.027 0.000 1.101 67 D CA 0.097 54.113 54.000 0.027 0.000 0.837 67 D CB -0.440 40.374 40.800 0.024 0.000 0.938 67 D HN 0.460 nan 8.370 nan 0.000 0.508 68 G N -0.645 108.175 108.800 0.033 0.000 2.176 68 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.232 68 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.232 68 G C 0.373 175.291 174.900 0.030 0.000 0.986 68 G CA 0.080 45.198 45.100 0.030 0.000 0.643 68 G HN 0.386 nan 8.290 nan 0.000 0.522 69 S N 0.259 115.982 115.700 0.037 0.000 2.593 69 S HA 0.590 5.060 4.470 -0.000 0.000 0.269 69 S C 1.201 175.833 174.600 0.052 0.000 1.334 69 S CA 0.152 58.376 58.200 0.040 0.000 1.015 69 S CB 1.276 64.501 63.200 0.043 0.000 0.912 69 S HN 1.219 nan 8.310 nan 0.000 0.541 70 G N 0.478 109.309 108.800 0.052 0.000 2.621 70 G HA2 0.422 4.382 3.960 -0.000 0.000 0.271 70 G HA3 0.422 4.382 3.960 -0.000 0.000 0.271 70 G C -0.728 174.246 174.900 0.124 0.000 1.236 70 G CA -0.455 44.687 45.100 0.069 0.000 0.958 70 G HN 0.573 nan 8.290 nan 0.000 0.512 71 T N 0.785 115.457 114.554 0.196 0.000 2.770 71 T HA 0.552 4.902 4.350 -0.000 0.000 0.297 71 T C 0.547 175.375 174.700 0.213 0.000 0.997 71 T CA -0.021 62.221 62.100 0.236 0.000 0.949 71 T CB 1.068 70.146 68.868 0.350 0.000 0.941 71 T HN 0.812 nan 8.240 nan 0.000 0.457 72 A N 4.063 126.981 122.820 0.162 0.000 2.477 72 A HA 0.639 4.959 4.320 -0.000 0.000 0.246 72 A C -0.152 177.541 177.584 0.182 0.000 1.078 72 A CA -0.171 51.951 52.037 0.142 0.000 0.770 72 A CB -0.373 18.685 19.000 0.097 0.000 1.011 72 A HN 0.826 nan 8.150 nan 0.000 0.494 73 L N -0.815 120.515 121.223 0.179 0.000 2.765 73 L HA 1.028 5.368 4.340 -0.000 0.000 0.263 73 L C -0.187 176.797 176.870 0.189 0.000 1.068 73 L CA -0.011 54.965 54.840 0.226 0.000 0.903 73 L CB 1.167 43.393 42.059 0.280 0.000 1.512 73 L HN 1.306 nan 8.230 nan 0.000 0.404 74 G N -1.306 107.639 108.800 0.242 0.000 2.667 74 G HA2 0.630 4.590 3.960 -0.000 0.000 0.294 74 G HA3 0.630 4.590 3.960 -0.000 0.000 0.294 74 G C -2.472 172.617 174.900 0.315 0.000 1.467 74 G CA -0.049 45.142 45.100 0.151 0.000 0.852 74 G HN 1.538 nan 8.290 nan 0.000 0.521 75 W N -0.407 120.952 121.300 0.099 0.000 3.025 75 W HA 0.825 5.483 4.660 -0.002 0.000 0.343 75 W C -1.044 175.559 176.519 0.140 0.000 1.246 75 W CA -1.254 56.141 57.345 0.083 0.000 1.178 75 W CB 1.045 30.520 29.460 0.026 0.000 1.463 75 W HN 0.614 nan 8.180 nan 0.000 0.578 76 T N 1.608 116.355 114.554 0.322 0.000 2.900 76 T HA 0.652 5.002 4.350 -0.000 0.000 0.295 76 T C -1.545 173.243 174.700 0.147 0.000 1.044 76 T CA -0.676 61.517 62.100 0.155 0.000 0.995 76 T CB 1.905 70.803 68.868 0.049 0.000 1.072 76 T HN 0.464 nan 8.240 nan 0.000 0.473 77 V N 1.911 121.792 119.914 -0.054 0.000 2.569 77 V HA 0.713 4.833 4.120 -0.000 0.000 0.301 77 V C -0.176 175.526 176.094 -0.653 0.000 1.044 77 V CA -1.019 61.070 62.300 -0.352 0.000 0.874 77 V CB 1.563 32.980 31.823 -0.676 0.000 1.002 77 V HN 1.119 nan 8.190 nan 0.000 0.424 78 A N 3.965 126.541 122.820 -0.407 0.000 2.289 78 A HA 0.560 4.880 4.320 -0.000 0.000 0.298 78 A C -0.414 176.966 177.584 -0.340 0.000 1.208 78 A CA -0.411 51.439 52.037 -0.311 0.000 0.845 78 A CB 0.173 19.122 19.000 -0.084 0.000 1.125 78 A HN 0.940 nan 8.150 nan 0.000 0.517 79 W N 2.741 123.991 121.300 -0.083 0.000 1.435 79 W HA 0.306 4.967 4.660 0.001 0.000 0.471 79 W C 0.796 177.337 176.519 0.038 0.000 0.590 79 W CA 0.101 57.302 57.345 -0.241 0.000 2.419 79 W CB -0.007 29.254 29.460 -0.331 0.000 1.251 79 W HN 0.611 nan 8.180 nan 0.000 0.338 80 K N 2.458 123.097 120.400 0.399 0.000 2.513 80 K HA 0.242 4.562 4.320 -0.000 0.000 0.251 80 K C -0.557 176.259 176.600 0.360 0.000 0.939 80 K CA -0.573 55.932 56.287 0.364 0.000 0.793 80 K CB 1.063 33.667 32.500 0.173 0.000 1.241 80 K HN 0.167 nan 8.250 nan 0.000 0.431 81 N N 1.271 120.114 118.700 0.239 0.000 3.439 81 N HA 0.249 4.989 4.740 -0.000 0.000 0.343 81 N C -0.127 175.423 175.510 0.067 0.000 1.597 81 N CA -0.752 52.345 53.050 0.079 0.000 0.733 81 N CB 0.066 38.472 38.487 -0.136 0.000 1.973 81 N HN 0.394 nan 8.380 nan 0.000 0.646 82 N N -1.215 117.497 118.700 0.019 0.000 2.521 82 N HA 0.043 4.783 4.740 -0.000 0.000 0.188 82 N C -0.089 175.268 175.510 -0.254 0.000 1.146 82 N CA 0.676 53.638 53.050 -0.148 0.000 0.893 82 N CB -0.064 38.249 38.487 -0.289 0.000 0.975 82 N HN 0.490 nan 8.380 nan 0.000 0.451 83 Y N -0.203 120.083 120.300 -0.023 0.000 2.589 83 Y HA 0.344 4.894 4.550 -0.001 0.000 0.271 83 Y C 0.715 176.626 175.900 0.018 0.000 1.107 83 Y CA -0.154 57.941 58.100 -0.008 0.000 1.273 83 Y CB 0.676 39.122 38.460 -0.024 0.000 1.266 83 Y HN -0.214 nan 8.280 nan 0.000 0.504 84 R N 0.021 120.650 120.500 0.215 0.000 2.799 84 R HA 0.459 4.799 4.340 -0.000 0.000 0.270 84 R C -1.591 174.810 176.300 0.169 0.000 1.010 84 R CA -0.978 55.227 56.100 0.175 0.000 0.916 84 R CB 1.565 31.992 30.300 0.212 0.000 1.228 84 R HN -0.165 nan 8.270 nan 0.000 0.469 85 N N 0.029 118.767 118.700 0.064 0.000 2.519 85 N HA 0.300 5.039 4.740 -0.000 0.000 0.291 85 N C -1.233 174.154 175.510 -0.204 0.000 1.107 85 N CA -0.291 52.727 53.050 -0.053 0.000 0.904 85 N CB 2.190 40.564 38.487 -0.187 0.000 1.500 85 N HN 0.733 nan 8.380 nan 0.000 0.510 86 A N 2.335 125.108 122.820 -0.078 0.000 2.423 86 A HA 0.191 4.511 4.320 -0.000 0.000 0.246 86 A C -0.048 177.533 177.584 -0.004 0.000 1.278 86 A CA -0.070 51.926 52.037 -0.068 0.000 0.903 86 A CB -0.511 18.465 19.000 -0.039 0.000 0.997 86 A HN 0.774 nan 8.150 nan 0.000 0.510 87 H N 0.726 119.856 119.070 0.100 0.000 2.506 87 H HA -0.161 4.395 4.556 -0.000 0.000 0.323 87 H C 0.145 175.517 175.328 0.073 0.000 1.076 87 H CA 1.000 57.093 56.048 0.074 0.000 1.108 87 H CB -1.976 27.814 29.762 0.045 0.000 1.569 87 H HN 0.829 nan 8.280 nan 0.000 0.399 88 S N -1.908 113.914 115.700 0.202 0.000 2.611 88 S HA 0.895 5.365 4.470 -0.000 0.000 0.268 88 S C -0.865 173.867 174.600 0.220 0.000 1.156 88 S CA -0.538 57.778 58.200 0.193 0.000 0.817 88 S CB 2.733 66.039 63.200 0.176 0.000 1.122 88 S HN 0.962 nan 8.310 nan 0.000 0.466 89 A N 0.539 123.440 122.820 0.134 0.000 2.520 89 A HA 0.857 5.177 4.320 -0.000 0.000 0.298 89 A C -0.708 176.839 177.584 -0.062 0.000 1.051 89 A CA -0.718 51.279 52.037 -0.066 0.000 0.690 89 A CB 1.703 20.649 19.000 -0.089 0.000 1.281 89 A HN 0.902 nan 8.150 nan 0.000 0.402 90 T N 1.863 116.282 114.554 -0.225 0.000 2.863 90 T HA 0.742 5.092 4.350 -0.000 0.000 0.285 90 T C -0.169 174.280 174.700 -0.417 0.000 1.009 90 T CA -0.136 61.754 62.100 -0.351 0.000 0.989 90 T CB 1.537 70.050 68.868 -0.592 0.000 1.004 90 T HN 1.081 nan 8.240 nan 0.000 0.455 91 T N -0.011 114.300 114.554 -0.405 0.000 2.841 91 T HA 0.630 4.980 4.350 -0.000 0.000 0.283 91 T C -1.115 173.354 174.700 -0.386 0.000 1.000 91 T CA -0.859 61.080 62.100 -0.269 0.000 0.977 91 T CB 1.224 70.006 68.868 -0.144 0.000 0.979 91 T HN 0.550 nan 8.240 nan 0.000 0.446 92 W N 1.720 122.645 121.300 -0.625 0.000 2.529 92 W HA 0.596 5.255 4.660 -0.002 0.000 0.321 92 W C -0.015 176.160 176.519 -0.575 0.000 1.047 92 W CA -0.831 56.102 57.345 -0.688 0.000 1.216 92 W CB 2.300 30.864 29.460 -1.493 0.000 1.357 92 W HN 0.724 nan 8.180 nan 0.000 0.489 93 S N 1.926 117.573 115.700 -0.088 0.000 2.532 93 S HA 0.876 5.346 4.470 -0.000 0.000 0.299 93 S C -0.148 174.462 174.600 0.017 0.000 1.105 93 S CA 0.008 58.182 58.200 -0.043 0.000 1.018 93 S CB 1.381 64.564 63.200 -0.029 0.000 1.021 93 S HN 0.765 nan 8.310 nan 0.000 0.483 94 G N 2.746 111.576 108.800 0.050 0.000 2.450 94 G HA2 0.523 4.482 3.960 -0.000 0.000 0.273 94 G HA3 0.523 4.482 3.960 -0.000 0.000 0.273 94 G C -2.087 172.881 174.900 0.113 0.000 1.221 94 G CA -0.583 44.570 45.100 0.089 0.000 0.900 94 G HN 0.904 nan 8.290 nan 0.000 0.483 95 Q N -1.290 118.585 119.800 0.125 0.000 2.377 95 Q HA 0.616 4.956 4.340 -0.000 0.000 0.279 95 Q C -1.935 174.157 176.000 0.153 0.000 1.049 95 Q CA -1.061 54.826 55.803 0.141 0.000 0.825 95 Q CB 2.616 31.418 28.738 0.106 0.000 1.401 95 Q HN 0.794 nan 8.270 nan 0.000 0.404 96 Y N 1.623 121.951 120.300 0.047 0.000 2.313 96 Y HA 0.559 5.108 4.550 -0.002 0.000 0.332 96 Y C -1.441 174.500 175.900 0.069 0.000 1.071 96 Y CA -0.518 57.593 58.100 0.018 0.000 1.169 96 Y CB 1.388 39.841 38.460 -0.011 0.000 1.192 96 Y HN 0.491 nan 8.280 nan 0.000 0.487 97 V N 7.154 126.693 119.914 -0.625 0.000 2.407 97 V HA 0.545 4.664 4.120 -0.000 0.000 0.291 97 V C 0.599 176.242 176.094 -0.752 0.000 1.018 97 V CA -0.472 61.526 62.300 -0.503 0.000 0.842 97 V CB 0.956 32.673 31.823 -0.176 0.000 0.996 97 V HN 1.080 nan 8.190 nan 0.000 0.426 98 G N 2.437 110.860 108.800 -0.628 0.000 2.588 98 G HA2 0.733 4.693 3.960 -0.000 0.000 0.281 98 G HA3 0.733 4.693 3.960 -0.000 0.000 0.281 98 G C 0.227 175.087 174.900 -0.068 0.000 1.236 98 G CA 0.222 45.156 45.100 -0.276 0.000 0.969 98 G HN 1.565 nan 8.290 nan 0.000 0.504 99 G N -2.429 106.389 108.800 0.030 0.000 2.343 99 G HA2 0.443 4.403 3.960 -0.000 0.000 0.465 99 G HA3 0.443 4.403 3.960 -0.000 0.000 0.465 99 G C 0.836 175.764 174.900 0.046 0.000 1.282 99 G CA 0.401 45.521 45.100 0.033 0.000 0.996 99 G HN 1.620 nan 8.290 nan 0.000 0.521 100 A N -0.417 122.425 122.820 0.036 0.000 1.940 100 A HA 0.152 4.472 4.320 -0.000 0.000 0.219 100 A C 1.435 179.043 177.584 0.040 0.000 1.176 100 A CA 2.355 54.412 52.037 0.033 0.000 0.631 100 A CB -0.476 18.539 19.000 0.025 0.000 0.814 100 A HN 1.371 nan 8.150 nan 0.000 0.446 101 E N -0.047 120.181 120.200 0.047 0.000 3.312 101 E HA 0.606 4.955 4.350 -0.000 0.000 0.215 101 E C -0.081 176.574 176.600 0.093 0.000 1.160 101 E CA -0.319 56.120 56.400 0.065 0.000 1.267 101 E CB 0.140 29.874 29.700 0.057 0.000 1.361 101 E HN 0.370 nan 8.360 nan 0.000 0.433 102 A N 2.411 125.303 122.820 0.119 0.000 2.520 102 A HA 0.300 4.619 4.320 -0.000 0.000 0.235 102 A C 0.016 177.806 177.584 0.344 0.000 1.065 102 A CA 0.214 52.360 52.037 0.182 0.000 0.764 102 A CB 0.308 19.493 19.000 0.308 0.000 1.002 102 A HN 0.622 nan 8.150 nan 0.000 0.502 103 R N 0.045 120.717 120.500 0.286 0.000 2.710 103 R HA 0.548 4.888 4.340 -0.000 0.000 0.270 103 R C -1.644 174.743 176.300 0.144 0.000 1.021 103 R CA -0.692 55.617 56.100 0.348 0.000 0.889 103 R CB 1.854 32.284 30.300 0.218 0.000 1.243 103 R HN 0.648 nan 8.270 nan 0.000 0.464 104 I N 1.899 122.546 120.570 0.129 0.000 2.411 104 I HA 0.291 4.461 4.170 -0.000 0.000 0.284 104 I C -0.859 175.403 176.117 0.242 0.000 1.012 104 I CA -0.582 60.762 61.300 0.073 0.000 1.119 104 I CB 1.830 39.733 38.000 -0.162 0.000 1.261 104 I HN 0.477 nan 8.210 nan 0.000 0.448 105 N N 4.642 123.453 118.700 0.184 0.000 2.422 105 N HA 0.497 5.237 4.740 -0.000 0.000 0.266 105 N C -0.392 175.240 175.510 0.204 0.000 1.007 105 N CA -0.384 52.778 53.050 0.186 0.000 0.941 105 N CB 1.545 40.099 38.487 0.113 0.000 1.115 105 N HN 0.610 nan 8.380 nan 0.000 0.492 106 T N -0.798 113.917 114.554 0.268 0.000 2.865 106 T HA 0.439 4.789 4.350 -0.000 0.000 0.294 106 T C -1.063 173.779 174.700 0.237 0.000 1.119 106 T CA -0.930 61.328 62.100 0.265 0.000 1.007 106 T CB 1.867 70.979 68.868 0.407 0.000 1.225 106 T HN 0.284 nan 8.240 nan 0.000 0.515 107 Q N 0.671 120.556 119.800 0.141 0.000 2.372 107 Q HA 0.512 4.852 4.340 -0.000 0.000 0.273 107 Q C -1.280 174.701 176.000 -0.033 0.000 1.078 107 Q CA -0.944 54.852 55.803 -0.011 0.000 0.806 107 Q CB 2.697 31.395 28.738 -0.067 0.000 1.332 107 Q HN 0.856 nan 8.270 nan 0.000 0.435 108 W N 2.028 123.210 121.300 -0.197 0.000 2.975 108 W HA 0.760 5.420 4.660 -0.001 0.000 0.342 108 W C -1.937 174.373 176.519 -0.348 0.000 1.168 108 W CA -1.091 55.988 57.345 -0.444 0.000 1.141 108 W CB 0.803 29.694 29.460 -0.948 0.000 1.445 108 W HN 0.429 nan 8.180 nan 0.000 0.560 109 L N 3.375 124.621 121.223 0.038 0.000 2.376 109 L HA 0.369 4.709 4.340 -0.000 0.000 0.275 109 L C -0.924 175.981 176.870 0.059 0.000 0.987 109 L CA -0.956 53.904 54.840 0.033 0.000 0.828 109 L CB 1.824 43.847 42.059 -0.059 0.000 1.249 109 L HN 0.273 nan 8.230 nan 0.000 0.409 110 L N 3.379 124.701 121.223 0.166 0.000 2.294 110 L HA 0.566 4.905 4.340 -0.000 0.000 0.283 110 L C -0.365 176.523 176.870 0.030 0.000 1.015 110 L CA 0.352 55.228 54.840 0.060 0.000 0.831 110 L CB 1.497 43.589 42.059 0.054 0.000 1.217 110 L HN 0.450 nan 8.230 nan 0.000 0.420 111 T N 3.333 117.893 114.554 0.010 0.000 2.794 111 T HA 0.555 4.905 4.350 -0.000 0.000 0.280 111 T C -0.112 174.598 174.700 0.017 0.000 0.987 111 T CA -0.376 61.723 62.100 -0.001 0.000 0.993 111 T CB 1.143 70.004 68.868 -0.011 0.000 0.939 111 T HN 0.649 nan 8.240 nan 0.000 0.449 112 S N 1.448 117.147 115.700 -0.001 0.000 2.565 112 S HA 0.644 5.113 4.470 -0.000 0.000 0.290 112 S C 0.709 175.316 174.600 0.011 0.000 1.150 112 S CA -0.884 57.326 58.200 0.017 0.000 1.058 112 S CB 1.389 64.584 63.200 -0.008 0.000 1.032 112 S HN 0.896 nan 8.310 nan 0.000 0.510 113 G N 1.970 110.792 108.800 0.036 0.000 2.361 113 G HA2 0.457 4.417 3.960 -0.000 0.000 0.260 113 G HA3 0.457 4.417 3.960 -0.000 0.000 0.260 113 G C 0.090 174.980 174.900 -0.016 0.000 1.261 113 G CA -0.209 44.896 45.100 0.008 0.000 0.897 113 G HN 0.699 nan 8.290 nan 0.000 0.499 114 T N -0.899 113.640 114.554 -0.025 0.000 2.864 114 T HA 0.752 5.102 4.350 -0.000 0.000 0.289 114 T C 0.504 175.193 174.700 -0.019 0.000 1.082 114 T CA -0.226 61.856 62.100 -0.030 0.000 1.009 114 T CB 1.532 70.371 68.868 -0.047 0.000 1.234 114 T HN 0.729 nan 8.240 nan 0.000 0.526 115 T N -0.646 113.903 114.554 -0.009 0.000 2.816 115 T HA 0.360 4.710 4.350 -0.000 0.000 0.282 115 T C 1.144 175.857 174.700 0.022 0.000 0.993 115 T CA -0.657 61.446 62.100 0.005 0.000 0.994 115 T CB 0.507 69.382 68.868 0.012 0.000 1.025 115 T HN 0.632 nan 8.240 nan 0.000 0.529 116 E N 0.707 120.924 120.200 0.029 0.000 2.070 116 E HA -0.177 4.173 4.350 -0.000 0.000 0.197 116 E C 2.449 179.095 176.600 0.078 0.000 1.004 116 E CA 1.634 58.060 56.400 0.043 0.000 0.805 116 E CB -0.819 28.902 29.700 0.035 0.000 0.744 116 E HN 0.835 nan 8.360 nan 0.000 0.451 117 A N 1.410 124.279 122.820 0.082 0.000 2.019 117 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 117 A C 1.666 179.387 177.584 0.228 0.000 1.164 117 A CA 1.127 53.241 52.037 0.129 0.000 0.644 117 A CB -0.151 18.906 19.000 0.095 0.000 0.805 117 A HN 0.112 nan 8.150 nan 0.000 0.449 118 N N -0.536 118.247 118.700 0.138 0.000 2.230 118 N HA 0.219 4.959 4.740 -0.000 0.000 0.202 118 N C 1.439 176.905 175.510 -0.073 0.000 1.119 118 N CA 0.755 53.838 53.050 0.056 0.000 0.851 118 N CB 0.196 38.668 38.487 -0.024 0.000 0.990 118 N HN 0.419 nan 8.380 nan 0.000 0.497 119 A N 1.432 124.280 122.820 0.047 0.000 1.978 119 A HA -0.141 4.178 4.320 -0.000 0.000 0.220 119 A C 1.939 179.526 177.584 0.005 0.000 1.170 119 A CA 0.947 52.993 52.037 0.015 0.000 0.636 119 A CB -0.936 18.100 19.000 0.060 0.000 0.810 119 A HN 0.633 nan 8.150 nan 0.000 0.448 120 W N 1.255 122.552 121.300 -0.005 0.000 2.392 120 W HA -0.101 4.559 4.660 -0.000 0.000 0.279 120 W C 0.811 177.326 176.519 -0.007 0.000 1.225 120 W CA 1.272 58.613 57.345 -0.007 0.000 1.233 120 W CB -0.496 28.959 29.460 -0.007 0.000 1.122 120 W HN 0.499 nan 8.180 nan 0.000 0.561 121 K N 1.404 121.165 120.400 -1.065 0.000 2.699 121 K HA 0.277 4.597 4.320 -0.000 0.000 0.210 121 K C 1.119 177.427 176.600 -0.487 0.000 1.076 121 K CA 0.538 56.222 56.287 -1.005 0.000 1.109 121 K CB -0.018 31.512 32.500 -1.617 0.000 0.862 121 K HN -0.025 nan 8.250 nan 0.000 0.470 122 S N -0.495 115.029 115.700 -0.293 0.000 2.501 122 S HA 0.015 4.485 4.470 -0.000 0.000 0.220 122 S C 0.421 174.955 174.600 -0.110 0.000 0.997 122 S CA -0.031 58.070 58.200 -0.166 0.000 0.919 122 S CB -0.051 63.088 63.200 -0.101 0.000 0.778 122 S HN 0.221 nan 8.310 nan 0.000 0.523 123 T N 2.508 116.998 114.554 -0.108 0.000 2.809 123 T HA 0.604 4.954 4.350 -0.000 0.000 0.284 123 T C -0.714 173.950 174.700 -0.061 0.000 0.992 123 T CA -0.576 61.486 62.100 -0.063 0.000 0.957 123 T CB 1.530 70.368 68.868 -0.050 0.000 0.942 123 T HN 0.184 nan 8.240 nan 0.000 0.439 124 L N 2.834 124.051 121.223 -0.011 0.000 2.334 124 L HA 0.810 5.150 4.340 -0.000 0.000 0.275 124 L C -0.219 176.611 176.870 -0.067 0.000 1.036 124 L CA -1.032 53.808 54.840 0.000 0.000 0.807 124 L CB 1.697 43.831 42.059 0.124 0.000 1.231 124 L HN 0.339 nan 8.230 nan 0.000 0.438 125 V N 1.588 121.334 119.914 -0.280 0.000 2.735 125 V HA 0.984 5.104 4.120 -0.000 0.000 0.310 125 V C -0.188 175.289 176.094 -1.028 0.000 1.061 125 V CA 0.150 62.109 62.300 -0.568 0.000 0.913 125 V CB 1.768 33.391 31.823 -0.333 0.000 1.005 125 V HN 0.864 nan 8.190 nan 0.000 0.428 126 G N 3.959 111.710 108.800 -1.748 0.000 2.634 126 G HA2 0.700 4.660 3.960 -0.000 0.000 0.309 126 G HA3 0.700 4.660 3.960 -0.000 0.000 0.309 126 G C -1.620 172.501 174.900 -1.299 0.000 1.299 126 G CA -0.171 43.932 45.100 -1.661 0.000 0.798 126 G HN 1.541 nan 8.290 nan 0.000 0.490 127 H N -1.529 117.187 119.070 -0.591 0.000 2.974 127 H HA 0.784 5.340 4.556 -0.000 0.000 0.366 127 H C -1.986 173.486 175.328 0.240 0.000 1.155 127 H CA -0.961 55.006 56.048 -0.135 0.000 1.186 127 H CB 2.518 32.217 29.762 -0.104 0.000 1.799 127 H HN 0.316 nan 8.280 nan 0.000 0.541 128 D N 1.636 122.292 120.400 0.428 0.000 2.738 128 D HA 0.391 5.031 4.640 -0.000 0.000 0.237 128 D C -0.679 175.692 176.300 0.119 0.000 1.123 128 D CA -0.497 53.647 54.000 0.240 0.000 0.856 128 D CB 2.573 43.511 40.800 0.230 0.000 1.552 128 D HN 0.634 nan 8.370 nan 0.000 0.480 129 T N 1.688 116.217 114.554 -0.042 0.000 2.786 129 T HA 0.477 4.827 4.350 -0.000 0.000 0.283 129 T C -0.476 174.178 174.700 -0.076 0.000 0.992 129 T CA -0.442 61.688 62.100 0.050 0.000 0.954 129 T CB 0.277 69.211 68.868 0.109 0.000 0.934 129 T HN 0.057 nan 8.240 nan 0.000 0.440 130 F N 2.436 122.531 119.950 0.242 0.000 2.443 130 F HA 0.622 5.149 4.527 0.000 0.000 0.335 130 F C 1.183 177.292 175.800 0.515 0.000 1.104 130 F CA -0.708 57.495 58.000 0.339 0.000 1.013 130 F CB 1.753 40.904 39.000 0.252 0.000 1.136 130 F HN 0.509 nan 8.300 nan 0.000 0.470 131 T N -1.610 113.380 114.554 0.726 0.000 2.916 131 T HA 0.415 4.764 4.350 -0.000 0.000 0.292 131 T C 0.345 175.298 174.700 0.422 0.000 1.064 131 T CA -1.041 61.410 62.100 0.586 0.000 1.011 131 T CB 2.051 71.118 68.868 0.331 0.000 1.152 131 T HN 0.579 nan 8.240 nan 0.000 0.510 132 K N -0.055 120.381 120.400 0.061 0.000 2.418 132 K HA 0.280 4.599 4.320 -0.000 0.000 0.195 132 K C 0.067 176.734 176.600 0.113 0.000 1.035 132 K CA 0.242 56.408 56.287 -0.200 0.000 1.003 132 K CB 0.201 32.470 32.500 -0.385 0.000 0.793 132 K HN 0.393 nan 8.250 nan 0.000 0.494 133 V N 1.735 121.746 119.914 0.162 0.000 2.715 133 V HA 0.180 4.300 4.120 -0.000 0.000 0.310 133 V C 0.166 176.264 176.094 0.006 0.000 1.054 133 V CA -1.206 61.136 62.300 0.069 0.000 0.928 133 V CB 1.906 33.740 31.823 0.018 0.000 1.007 133 V HN 0.065 nan 8.190 nan 0.000 0.437 134 K N 0.000 120.224 120.400 -0.293 0.000 2.780 134 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 134 K CA 0.000 56.062 56.287 -0.374 0.000 0.838 134 K CB 0.000 32.208 32.500 -0.486 0.000 1.064 134 K HN 0.000 nan 8.250 nan 0.000 0.543