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 3bbn_1_K DATA FIRST_RESID 21 DATA SEQUENCE SARKIPKGVI HVQASFNNTI VTVTDVRGRV VSWASAGTCG FRGTKRGTPF DATA SEQUENCE AAQTAAGNAI RTVVEQGMQR AEVMIKGPGL GRDAALRAIR RSGILLSFVR DATA SEQUENCE DVTPMPHNGC RPPKKRRV 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 21 S HA 0.000 nan 4.470 nan 0.000 0.327 21 S C 0.000 174.599 174.600 -0.002 0.000 1.055 21 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 21 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 22 A N 1.394 124.213 122.820 -0.003 0.000 2.490 22 A HA -0.074 4.246 4.320 0.000 0.000 0.684 22 A C 0.584 178.168 177.584 0.001 0.000 0.174 22 A CA 1.060 53.096 52.037 -0.001 0.000 0.057 22 A CB -1.064 17.935 19.000 -0.001 0.000 3.963 22 A HN 1.024 nan 8.150 nan 0.000 0.547 23 R N 0.675 121.176 120.500 0.002 0.000 2.140 23 R HA 0.182 4.522 4.340 0.000 0.000 0.213 23 R C 0.189 176.492 176.300 0.005 0.000 1.059 23 R CA 0.760 56.862 56.100 0.004 0.000 1.000 23 R CB -0.102 30.201 30.300 0.005 0.000 0.910 23 R HN 0.789 nan 8.270 nan 0.000 0.455 24 K N 0.914 121.317 120.400 0.005 0.000 3.898 24 K HA -0.141 4.179 4.320 0.000 0.000 0.282 24 K C -1.260 175.345 176.600 0.008 0.000 1.014 24 K CA 0.160 56.450 56.287 0.006 0.000 0.848 24 K CB -1.451 31.052 32.500 0.005 0.000 1.469 24 K HN 0.126 nan 8.250 nan 0.000 0.446 25 I N 1.576 122.152 120.570 0.009 0.000 2.395 25 I HA 0.173 4.343 4.170 0.000 0.000 0.289 25 I C -0.348 175.777 176.117 0.013 0.000 1.023 25 I CA -1.893 59.414 61.300 0.012 0.000 1.350 25 I CB 0.313 38.321 38.000 0.014 0.000 1.409 25 I HN 0.168 nan 8.210 nan 0.000 0.507 26 P HA -0.114 nan 4.420 nan 0.000 0.199 26 P C -0.227 177.084 177.300 0.017 0.000 1.118 26 P CA 1.136 64.245 63.100 0.014 0.000 0.913 26 P CB 0.039 31.747 31.700 0.015 0.000 0.738 27 K N -0.887 119.525 120.400 0.020 0.000 2.168 27 K HA 0.712 5.032 4.320 0.000 0.000 0.239 27 K C -0.147 176.467 176.600 0.023 0.000 0.999 27 K CA -0.901 55.400 56.287 0.024 0.000 0.900 27 K CB 1.666 34.184 32.500 0.030 0.000 1.111 27 K HN 0.304 nan 8.250 nan 0.000 0.452 28 G N -0.042 108.771 108.800 0.023 0.000 2.667 28 G HA2 0.393 4.353 3.960 0.000 0.000 0.294 28 G HA3 0.393 4.353 3.960 0.000 0.000 0.294 28 G C -1.075 173.834 174.900 0.014 0.000 1.467 28 G CA -0.800 44.313 45.100 0.023 0.000 0.852 28 G HN 0.630 nan 8.290 nan 0.000 0.521 29 V N -0.765 119.156 119.914 0.012 0.000 2.583 29 V HA 0.677 4.797 4.120 0.000 0.000 0.287 29 V C 0.186 176.291 176.094 0.018 0.000 1.051 29 V CA -0.650 61.633 62.300 -0.029 0.000 1.010 29 V CB 0.950 32.728 31.823 -0.074 0.000 0.988 29 V HN 0.556 nan 8.190 nan 0.000 0.478 30 I N 4.266 124.809 120.570 -0.044 0.000 2.337 30 I HA 0.351 4.521 4.170 0.000 0.000 0.285 30 I C -0.435 175.652 176.117 -0.051 0.000 1.041 30 I CA -0.389 60.913 61.300 0.003 0.000 1.199 30 I CB 0.307 38.306 38.000 -0.001 0.000 1.370 30 I HN 0.669 nan 8.210 nan 0.000 0.470 31 H N 4.881 123.932 119.070 -0.031 0.000 2.864 31 H HA 0.273 4.829 4.556 0.000 0.000 0.281 31 H C -0.422 174.885 175.328 -0.035 0.000 1.093 31 H CA -0.031 55.992 56.048 -0.042 0.000 1.453 31 H CB 0.723 30.456 29.762 -0.049 0.000 1.462 31 H HN 0.241 nan 8.280 nan 0.000 0.480 32 V N 4.248 124.177 119.914 0.025 0.000 2.311 32 V HA 0.084 4.204 4.120 0.000 0.000 0.275 32 V C 0.254 176.343 176.094 -0.008 0.000 1.022 32 V CA -0.853 61.450 62.300 0.005 0.000 0.830 32 V CB 1.170 32.980 31.823 -0.022 0.000 1.012 32 V HN 0.678 nan 8.190 nan 0.000 0.452 33 Q N 4.243 124.038 119.800 -0.008 0.000 2.678 33 Q HA 0.465 4.805 4.340 0.000 0.000 0.222 33 Q C 0.270 176.240 176.000 -0.049 0.000 1.281 33 Q CA -0.069 55.716 55.803 -0.030 0.000 0.994 33 Q CB 0.461 29.175 28.738 -0.041 0.000 1.452 33 Q HN 0.872 nan 8.270 nan 0.000 0.570 34 A N 2.538 125.316 122.820 -0.070 0.000 2.350 34 A HA 0.522 4.842 4.320 0.000 0.000 0.293 34 A C -0.089 177.397 177.584 -0.162 0.000 1.231 34 A CA -0.150 51.823 52.037 -0.106 0.000 0.883 34 A CB 0.514 19.442 19.000 -0.120 0.000 1.133 34 A HN 0.577 nan 8.150 nan 0.000 0.533 35 S N 1.213 116.822 115.700 -0.152 0.000 2.745 35 S HA 0.696 5.166 4.470 0.000 0.000 0.306 35 S C 0.443 174.922 174.600 -0.201 0.000 1.137 35 S CA -0.494 57.600 58.200 -0.176 0.000 0.900 35 S CB 0.571 63.744 63.200 -0.044 0.000 1.176 35 S HN 0.487 nan 8.310 nan 0.000 0.520 36 F N 1.831 121.786 119.950 0.008 0.000 2.234 36 F HA 0.017 4.544 4.527 0.000 0.000 0.296 36 F C 2.460 178.269 175.800 0.015 0.000 1.089 36 F CA 0.923 58.929 58.000 0.010 0.000 1.343 36 F CB -0.077 38.928 39.000 0.008 0.000 1.040 36 F HN 0.633 nan 8.300 nan 0.000 0.498 37 N N 0.551 119.366 118.700 0.192 0.000 2.216 37 N HA -0.095 4.645 4.740 0.000 0.000 0.183 37 N C 0.139 175.705 175.510 0.093 0.000 1.017 37 N CA 1.296 54.420 53.050 0.122 0.000 0.861 37 N CB -0.646 37.897 38.487 0.093 0.000 0.986 37 N HN 0.375 nan 8.380 nan 0.000 0.428 38 N N -1.526 117.216 118.700 0.069 0.000 3.364 38 N HA 0.149 4.889 4.740 0.000 0.000 0.294 38 N C -1.811 173.716 175.510 0.028 0.000 1.562 38 N CA -0.446 52.642 53.050 0.062 0.000 0.862 38 N CB 1.618 40.147 38.487 0.069 0.000 1.691 38 N HN -0.026 nan 8.380 nan 0.000 0.572 39 T N 0.138 114.714 114.554 0.036 0.000 3.031 39 T HA 0.531 4.881 4.350 0.000 0.000 0.305 39 T C -1.341 173.378 174.700 0.032 0.000 0.985 39 T CA -0.620 61.488 62.100 0.014 0.000 1.008 39 T CB -0.237 68.633 68.868 0.003 0.000 1.005 39 T HN 0.436 nan 8.240 nan 0.000 0.444 40 I N 5.340 125.916 120.570 0.010 0.000 2.291 40 I HA 0.378 4.548 4.170 0.000 0.000 0.290 40 I C -0.127 176.010 176.117 0.033 0.000 1.050 40 I CA -0.896 60.415 61.300 0.018 0.000 1.245 40 I CB 1.452 39.412 38.000 -0.066 0.000 1.405 40 I HN 0.309 nan 8.210 nan 0.000 0.478 41 V N 5.060 125.020 119.914 0.077 0.000 2.348 41 V HA 0.273 4.393 4.120 0.000 0.000 0.270 41 V C 0.342 176.508 176.094 0.120 0.000 1.037 41 V CA -0.286 62.060 62.300 0.077 0.000 0.872 41 V CB 1.112 32.973 31.823 0.063 0.000 1.002 41 V HN 0.751 nan 8.190 nan 0.000 0.464 42 T N 4.494 119.113 114.554 0.108 0.000 2.809 42 T HA 0.460 4.810 4.350 0.000 0.000 0.284 42 T C -0.824 173.948 174.700 0.119 0.000 0.992 42 T CA -0.403 61.779 62.100 0.136 0.000 0.957 42 T CB 1.470 70.394 68.868 0.094 0.000 0.942 42 T HN 0.504 nan 8.240 nan 0.000 0.439 43 V N 6.439 126.419 119.914 0.110 0.000 2.334 43 V HA 0.627 4.747 4.120 0.000 0.000 0.267 43 V C 0.332 176.475 176.094 0.082 0.000 1.040 43 V CA 0.055 62.406 62.300 0.086 0.000 0.866 43 V CB 0.678 32.536 31.823 0.060 0.000 1.019 43 V HN 1.059 nan 8.190 nan 0.000 0.468 44 T N 4.074 118.683 114.554 0.092 0.000 2.948 44 T HA 0.462 4.812 4.350 0.000 0.000 0.285 44 T C -0.011 174.723 174.700 0.057 0.000 1.019 44 T CA -0.280 61.861 62.100 0.068 0.000 1.013 44 T CB 1.452 70.350 68.868 0.050 0.000 1.117 44 T HN 0.899 nan 8.240 nan 0.000 0.533 45 D N 1.007 121.431 120.400 0.039 0.000 2.376 45 D HA 0.096 4.736 4.640 0.000 0.000 0.281 45 D C 1.765 178.083 176.300 0.030 0.000 1.215 45 D CA -0.229 53.789 54.000 0.030 0.000 1.062 45 D CB -0.587 40.226 40.800 0.021 0.000 1.124 45 D HN 0.279 nan 8.370 nan 0.000 0.550 46 V N -0.752 119.175 119.914 0.022 0.000 2.453 46 V HA -0.115 4.005 4.120 0.000 0.000 0.247 46 V C 2.710 178.814 176.094 0.016 0.000 1.048 46 V CA 1.849 64.160 62.300 0.018 0.000 1.049 46 V CB -0.911 30.922 31.823 0.017 0.000 0.672 46 V HN 0.480 nan 8.190 nan 0.000 0.457 47 R N 0.436 120.943 120.500 0.012 0.000 2.052 47 R HA 0.116 4.456 4.340 0.000 0.000 0.224 47 R C 1.587 177.888 176.300 0.002 0.000 1.165 47 R CA 1.631 57.735 56.100 0.006 0.000 0.939 47 R CB -0.043 30.259 30.300 0.002 0.000 0.834 47 R HN 0.539 nan 8.270 nan 0.000 0.435 48 G N -0.229 108.569 108.800 -0.004 0.000 4.254 48 G HA2 -0.019 3.941 3.960 0.000 0.000 0.221 48 G HA3 -0.019 3.941 3.960 0.000 0.000 0.221 48 G C -0.770 174.107 174.900 -0.038 0.000 0.838 48 G CA -0.697 44.387 45.100 -0.028 0.000 1.093 48 G HN 0.143 nan 8.290 nan 0.000 0.761 49 R N 0.751 121.243 120.500 -0.014 0.000 2.221 49 R HA 0.517 4.857 4.340 0.000 0.000 0.327 49 R C -0.056 176.248 176.300 0.008 0.000 1.033 49 R CA -0.454 55.642 56.100 -0.006 0.000 0.887 49 R CB 2.480 32.782 30.300 0.002 0.000 1.057 49 R HN 0.089 nan 8.270 nan 0.000 0.455 50 V N 5.665 125.588 119.914 0.014 0.000 2.555 50 V HA -0.001 4.119 4.120 0.000 0.000 0.286 50 V C 1.257 177.389 176.094 0.063 0.000 1.044 50 V CA 0.108 62.437 62.300 0.048 0.000 1.026 50 V CB 1.276 33.142 31.823 0.070 0.000 0.981 50 V HN 0.737 nan 8.190 nan 0.000 0.480 51 V N 3.757 123.709 119.914 0.063 0.000 2.500 51 V HA 0.397 4.517 4.120 0.000 0.000 0.243 51 V C 0.744 176.865 176.094 0.046 0.000 1.039 51 V CA 1.137 63.464 62.300 0.045 0.000 1.053 51 V CB -0.068 31.773 31.823 0.030 0.000 0.695 51 V HN 0.820 nan 8.190 nan 0.000 0.463 52 S N -0.274 115.469 115.700 0.070 0.000 2.586 52 S HA 0.527 4.997 4.470 0.000 0.000 0.277 52 S C -1.547 173.129 174.600 0.128 0.000 1.131 52 S CA -0.628 57.590 58.200 0.031 0.000 0.848 52 S CB 1.518 64.687 63.200 -0.051 0.000 1.091 52 S HN 0.806 nan 8.310 nan 0.000 0.453 53 W N 0.651 121.945 121.300 -0.011 0.000 2.894 53 W HA 0.921 5.581 4.660 0.000 0.000 0.345 53 W C -1.032 175.481 176.519 -0.011 0.000 1.152 53 W CA -1.229 56.111 57.345 -0.009 0.000 1.089 53 W CB 1.034 30.487 29.460 -0.011 0.000 1.454 53 W HN 0.924 nan 8.180 nan 0.000 0.589 54 A N 1.133 124.190 122.820 0.395 0.000 2.517 54 A HA 0.587 4.907 4.320 0.000 0.000 0.297 54 A C -1.521 176.258 177.584 0.325 0.000 1.050 54 A CA -0.387 51.788 52.037 0.229 0.000 0.694 54 A CB 1.740 20.793 19.000 0.088 0.000 1.277 54 A HN 0.651 nan 8.150 nan 0.000 0.400 55 S N -0.146 115.724 115.700 0.284 0.000 2.667 55 S HA 0.717 5.187 4.470 0.000 0.000 0.292 55 S C 1.090 175.769 174.600 0.132 0.000 1.126 55 S CA 0.312 58.645 58.200 0.222 0.000 0.881 55 S CB 1.708 65.083 63.200 0.291 0.000 1.132 55 S HN 1.883 nan 8.310 nan 0.000 0.492 56 A N 1.023 123.917 122.820 0.123 0.000 1.970 56 A HA 0.255 4.575 4.320 0.000 0.000 0.216 56 A C 1.673 179.339 177.584 0.135 0.000 1.170 56 A CA 1.363 53.486 52.037 0.144 0.000 0.645 56 A CB -1.012 18.082 19.000 0.157 0.000 0.816 56 A HN 0.985 nan 8.150 nan 0.000 0.447 57 G N -1.786 107.080 108.800 0.111 0.000 3.141 57 G HA2 0.233 4.193 3.960 0.000 0.000 0.218 57 G HA3 0.233 4.193 3.960 0.000 0.000 0.218 57 G C 1.004 175.925 174.900 0.036 0.000 1.170 57 G CA 1.076 46.230 45.100 0.090 0.000 0.769 57 G HN 0.388 nan 8.290 nan 0.000 0.546 58 T N 0.155 114.718 114.554 0.014 0.000 3.033 58 T HA -0.057 4.293 4.350 0.000 0.000 0.248 58 T C 1.733 176.353 174.700 -0.135 0.000 1.040 58 T CA 0.597 62.682 62.100 -0.024 0.000 1.133 58 T CB -0.164 68.716 68.868 0.021 0.000 0.895 58 T HN 0.474 nan 8.240 nan 0.000 0.465 59 C N 2.866 122.034 119.300 -0.219 0.000 2.645 59 C HA 0.744 5.204 4.460 0.000 0.000 0.451 59 C C 2.013 176.560 174.990 -0.738 0.000 1.018 59 C CA -1.000 57.785 59.018 -0.388 0.000 1.180 59 C CB -1.887 25.651 27.740 -0.336 0.000 1.563 59 C HN 0.733 nan 8.230 nan 0.000 0.551 60 G N 2.904 111.442 108.800 -0.436 0.000 5.206 60 G HA2 -0.299 3.661 3.960 0.000 0.000 0.328 60 G HA3 -0.299 3.661 3.960 0.000 0.000 0.328 60 G C -0.050 174.698 174.900 -0.253 0.000 1.382 60 G CA 0.757 45.642 45.100 -0.358 0.000 0.994 60 G HN 1.228 nan 8.290 nan 0.000 0.800 61 F N 2.158 122.126 119.950 0.029 0.000 2.518 61 F HA 0.816 5.343 4.527 -0.000 0.000 0.359 61 F C 0.772 176.592 175.800 0.035 0.000 1.118 61 F CA -0.172 57.847 58.000 0.031 0.000 1.287 61 F CB 0.489 39.510 39.000 0.034 0.000 1.132 61 F HN 0.589 nan 8.300 nan 0.000 0.587 62 R N 0.607 121.247 120.500 0.234 0.000 2.831 62 R HA 0.653 4.993 4.340 0.000 0.000 0.266 62 R C 0.483 176.861 176.300 0.131 0.000 1.051 62 R CA -0.179 56.015 56.100 0.156 0.000 0.943 62 R CB 1.815 32.169 30.300 0.090 0.000 1.228 62 R HN 0.996 nan 8.270 nan 0.000 0.467 63 G N -0.070 108.789 108.800 0.099 0.000 3.692 63 G HA2 -0.316 3.644 3.960 0.000 0.000 0.265 63 G HA3 -0.316 3.644 3.960 0.000 0.000 0.265 63 G C 0.484 175.427 174.900 0.071 0.000 1.733 63 G CA 0.554 45.699 45.100 0.074 0.000 1.144 63 G HN 0.592 nan 8.290 nan 0.000 0.602 64 T N 0.287 114.880 114.554 0.065 0.000 3.087 64 T HA 0.322 4.672 4.350 0.000 0.000 0.283 64 T C 1.560 176.283 174.700 0.038 0.000 0.956 64 T CA 1.117 63.248 62.100 0.052 0.000 0.894 64 T CB -0.099 68.791 68.868 0.036 0.000 1.160 64 T HN 0.376 nan 8.240 nan 0.000 0.532 65 K N 1.342 121.766 120.400 0.038 0.000 2.439 65 K HA 0.079 4.399 4.320 0.000 0.000 0.197 65 K C 1.325 177.874 176.600 -0.084 0.000 1.041 65 K CA 0.371 56.636 56.287 -0.036 0.000 0.970 65 K CB 0.168 32.641 32.500 -0.045 0.000 0.773 65 K HN 0.363 nan 8.250 nan 0.000 0.479 66 R N -0.574 119.957 120.500 0.051 0.000 2.705 66 R HA 0.329 4.669 4.340 0.000 0.000 0.246 66 R C 0.785 177.129 176.300 0.074 0.000 1.142 66 R CA 0.439 56.598 56.100 0.098 0.000 1.114 66 R CB 0.043 30.484 30.300 0.235 0.000 1.256 66 R HN 0.103 nan 8.270 nan 0.000 0.536 67 G N -0.438 108.412 108.800 0.084 0.000 2.217 67 G HA2 -0.305 3.655 3.960 0.000 0.000 0.246 67 G HA3 -0.305 3.655 3.960 0.000 0.000 0.246 67 G C 0.117 175.052 174.900 0.058 0.000 0.990 67 G CA 0.525 45.669 45.100 0.073 0.000 0.627 67 G HN 1.055 nan 8.290 nan 0.000 0.522 68 T N -0.579 114.001 114.554 0.044 0.000 2.904 68 T HA 0.623 4.974 4.350 0.000 0.000 0.290 68 T C -0.497 174.225 174.700 0.037 0.000 1.018 68 T CA -0.834 61.292 62.100 0.043 0.000 1.075 68 T CB 2.399 71.281 68.868 0.023 0.000 0.986 68 T HN 0.044 nan 8.240 nan 0.000 0.523 69 P HA -0.093 nan 4.420 nan 0.000 0.216 69 P C 0.892 178.080 177.300 -0.186 0.000 1.150 69 P CA 1.219 64.275 63.100 -0.073 0.000 0.837 69 P CB -0.081 31.570 31.700 -0.081 0.000 0.786 70 F N -0.570 119.378 119.950 -0.003 0.000 2.773 70 F HA 0.298 4.825 4.527 0.000 0.000 0.304 70 F C 2.220 178.031 175.800 0.017 0.000 1.129 70 F CA 0.256 58.259 58.000 0.005 0.000 1.378 70 F CB -0.393 38.602 39.000 -0.009 0.000 1.095 70 F HN -0.029 nan 8.300 nan 0.000 0.565 71 A N -0.730 122.159 122.820 0.114 0.000 2.229 71 A HA 0.504 4.824 4.320 0.000 0.000 0.211 71 A C 2.080 179.792 177.584 0.215 0.000 1.193 71 A CA 0.774 52.900 52.037 0.148 0.000 0.879 71 A CB -0.376 18.613 19.000 -0.018 0.000 0.911 71 A HN 0.184 nan 8.150 nan 0.000 0.492 72 A N -0.490 122.384 122.820 0.089 0.000 2.081 72 A HA 0.027 4.347 4.320 0.000 0.000 0.214 72 A C 1.904 179.505 177.584 0.028 0.000 1.158 72 A CA 1.013 53.080 52.037 0.049 0.000 0.724 72 A CB -0.238 18.753 19.000 -0.015 0.000 0.826 72 A HN 0.529 nan 8.150 nan 0.000 0.463 73 Q N -0.749 119.056 119.800 0.007 0.000 2.331 73 Q HA -0.043 4.297 4.340 0.000 0.000 0.203 73 Q C 1.455 177.496 176.000 0.068 0.000 0.944 73 Q CA 1.513 57.316 55.803 0.000 0.000 0.892 73 Q CB 0.015 28.716 28.738 -0.061 0.000 0.983 73 Q HN 0.628 nan 8.270 nan 0.000 0.482 74 T N 0.040 114.674 114.554 0.133 0.000 3.054 74 T HA 0.102 4.452 4.350 0.000 0.000 0.259 74 T C 1.748 176.499 174.700 0.085 0.000 1.092 74 T CA 0.732 62.918 62.100 0.143 0.000 1.121 74 T CB 0.162 69.192 68.868 0.270 0.000 0.912 74 T HN 0.266 nan 8.240 nan 0.000 0.489 75 A N 1.455 124.332 122.820 0.095 0.000 1.903 75 A HA 0.512 4.832 4.320 0.000 0.000 0.213 75 A C 2.505 180.119 177.584 0.050 0.000 1.185 75 A CA 1.079 53.155 52.037 0.066 0.000 0.628 75 A CB -0.831 18.226 19.000 0.095 0.000 0.830 75 A HN 0.451 nan 8.150 nan 0.000 0.446 76 A N -0.690 122.157 122.820 0.045 0.000 2.119 76 A HA 0.301 4.621 4.320 0.000 0.000 0.216 76 A C 1.985 179.584 177.584 0.025 0.000 1.152 76 A CA 1.333 53.389 52.037 0.032 0.000 0.708 76 A CB -0.704 18.306 19.000 0.017 0.000 0.805 76 A HN 0.695 nan 8.150 nan 0.000 0.460 77 G N -0.876 107.940 108.800 0.027 0.000 3.042 77 G HA2 0.022 3.982 3.960 0.000 0.000 0.212 77 G HA3 0.022 3.982 3.960 0.000 0.000 0.212 77 G C 0.942 175.848 174.900 0.011 0.000 1.166 77 G CA 0.625 45.738 45.100 0.022 0.000 0.767 77 G HN 0.562 nan 8.290 nan 0.000 0.546 78 N N 0.036 118.739 118.700 0.005 0.000 2.325 78 N HA 0.193 4.933 4.740 0.000 0.000 0.182 78 N C 2.213 177.708 175.510 -0.025 0.000 1.088 78 N CA 0.800 53.839 53.050 -0.018 0.000 0.879 78 N CB 0.123 38.590 38.487 -0.033 0.000 0.983 78 N HN 0.112 nan 8.380 nan 0.000 0.471 79 A N 0.711 123.528 122.820 -0.006 0.000 1.968 79 A HA 0.022 4.342 4.320 0.000 0.000 0.217 79 A C 1.756 179.335 177.584 -0.009 0.000 1.169 79 A CA 0.722 52.757 52.037 -0.005 0.000 0.638 79 A CB -0.823 18.191 19.000 0.023 0.000 0.812 79 A HN 0.511 nan 8.150 nan 0.000 0.446 80 I N -3.457 117.110 120.570 -0.004 0.000 3.528 80 I HA 0.122 4.292 4.170 0.000 0.000 0.298 80 I C 1.709 177.819 176.117 -0.011 0.000 1.281 80 I CA 0.902 62.200 61.300 -0.004 0.000 1.269 80 I CB -0.158 37.843 38.000 0.003 0.000 1.013 80 I HN 0.238 nan 8.210 nan 0.000 0.512 81 R N 1.183 121.670 120.500 -0.022 0.000 2.221 81 R HA 0.038 4.378 4.340 0.000 0.000 0.195 81 R C 1.972 178.250 176.300 -0.036 0.000 0.956 81 R CA 1.200 57.283 56.100 -0.028 0.000 1.064 81 R CB 0.141 30.420 30.300 -0.036 0.000 1.049 81 R HN 0.538 nan 8.270 nan 0.000 0.534 82 T N -2.201 112.327 114.554 -0.044 0.000 3.037 82 T HA 0.020 4.370 4.350 0.000 0.000 0.252 82 T C 1.508 176.187 174.700 -0.035 0.000 1.073 82 T CA 0.579 62.647 62.100 -0.053 0.000 1.091 82 T CB 0.478 69.293 68.868 -0.088 0.000 0.935 82 T HN 0.092 nan 8.240 nan 0.000 0.488 83 V N -0.876 119.026 119.914 -0.021 0.000 3.621 83 V HA 0.457 4.577 4.120 0.000 0.000 0.285 83 V C 2.013 178.105 176.094 -0.005 0.000 1.346 83 V CA -0.109 62.186 62.300 -0.008 0.000 1.104 83 V CB -0.285 31.541 31.823 0.005 0.000 0.913 83 V HN 0.237 nan 8.190 nan 0.000 0.432 84 V N 2.512 122.420 119.914 -0.009 0.000 3.141 84 V HA -0.127 3.993 4.120 0.000 0.000 0.265 84 V C 2.541 178.631 176.094 -0.006 0.000 1.126 84 V CA 2.239 64.536 62.300 -0.006 0.000 1.141 84 V CB -0.173 31.645 31.823 -0.007 0.000 0.743 84 V HN 0.912 nan 8.190 nan 0.000 0.492 85 E N -1.422 118.773 120.200 -0.009 0.000 2.208 85 E HA -0.215 4.135 4.350 0.000 0.000 0.193 85 E C 1.897 178.494 176.600 -0.004 0.000 0.988 85 E CA 0.847 57.243 56.400 -0.008 0.000 0.828 85 E CB -0.254 29.439 29.700 -0.012 0.000 0.763 85 E HN 0.543 nan 8.360 nan 0.000 0.478 86 Q N 0.759 120.558 119.800 -0.002 0.000 2.062 86 Q HA 0.056 4.396 4.340 0.000 0.000 0.196 86 Q C 1.241 177.243 176.000 0.003 0.000 0.967 86 Q CA 1.294 57.099 55.803 0.002 0.000 0.832 86 Q CB -0.018 28.723 28.738 0.005 0.000 0.899 86 Q HN 0.480 nan 8.270 nan 0.000 0.442 87 G N 1.742 110.544 108.800 0.004 0.000 2.643 87 G HA2 -0.221 3.739 3.960 0.000 0.000 0.280 87 G HA3 -0.221 3.739 3.960 0.000 0.000 0.280 87 G C -0.328 174.576 174.900 0.007 0.000 1.120 87 G CA 0.056 45.159 45.100 0.005 0.000 1.165 87 G HN 0.101 nan 8.290 nan 0.000 0.540 88 M N 0.476 120.082 119.600 0.009 0.000 2.180 88 M HA 0.300 4.780 4.480 0.000 0.000 0.358 88 M C 1.557 177.863 176.300 0.011 0.000 1.233 88 M CA -0.078 55.229 55.300 0.012 0.000 1.114 88 M CB 1.175 33.783 32.600 0.014 0.000 1.594 88 M HN 0.508 nan 8.290 nan 0.000 0.467 89 Q N 1.962 121.770 119.800 0.012 0.000 2.063 89 Q HA 0.128 4.468 4.340 0.000 0.000 0.194 89 Q C 0.184 176.193 176.000 0.014 0.000 0.974 89 Q CA 0.912 56.722 55.803 0.012 0.000 0.827 89 Q CB 0.357 29.102 28.738 0.011 0.000 0.902 89 Q HN 0.592 nan 8.270 nan 0.000 0.462 90 R N -0.220 120.291 120.500 0.017 0.000 2.674 90 R HA 0.709 5.049 4.340 0.000 0.000 0.266 90 R C -1.179 175.135 176.300 0.023 0.000 1.016 90 R CA -0.378 55.735 56.100 0.021 0.000 1.062 90 R CB 1.662 31.976 30.300 0.024 0.000 1.142 90 R HN 0.158 nan 8.270 nan 0.000 0.517 91 A N 1.451 124.287 122.820 0.027 0.000 2.488 91 A HA 0.313 4.633 4.320 0.000 0.000 0.295 91 A C -1.304 176.299 177.584 0.031 0.000 1.045 91 A CA -0.826 51.226 52.037 0.025 0.000 0.703 91 A CB 1.364 20.376 19.000 0.019 0.000 1.271 91 A HN 0.715 nan 8.150 nan 0.000 0.400 92 E N 1.154 121.369 120.200 0.025 0.000 2.216 92 E HA 0.530 4.880 4.350 0.000 0.000 0.279 92 E C -0.499 176.086 176.600 -0.026 0.000 0.997 92 E CA -0.781 55.635 56.400 0.027 0.000 0.817 92 E CB 2.051 31.756 29.700 0.009 0.000 1.096 92 E HN 0.446 nan 8.360 nan 0.000 0.393 93 V N 2.429 122.328 119.914 -0.024 0.000 2.834 93 V HA 0.512 4.632 4.120 0.000 0.000 0.313 93 V C -0.041 175.972 176.094 -0.135 0.000 1.060 93 V CA -0.858 61.406 62.300 -0.062 0.000 0.989 93 V CB 1.470 33.277 31.823 -0.026 0.000 1.041 93 V HN 0.715 nan 8.190 nan 0.000 0.459 94 M N 4.527 124.021 119.600 -0.176 0.000 2.221 94 M HA 0.537 5.017 4.480 0.000 0.000 0.259 94 M C -1.504 174.692 176.300 -0.174 0.000 1.001 94 M CA -0.374 54.777 55.300 -0.248 0.000 1.009 94 M CB 1.498 33.797 32.600 -0.502 0.000 1.939 94 M HN 0.781 nan 8.290 nan 0.000 0.477 95 I N 1.258 121.759 120.570 -0.115 0.000 2.392 95 I HA 0.621 4.791 4.170 0.000 0.000 0.295 95 I C -0.810 175.265 176.117 -0.070 0.000 0.985 95 I CA -0.625 60.628 61.300 -0.079 0.000 1.221 95 I CB 1.571 39.534 38.000 -0.062 0.000 1.366 95 I HN 0.659 nan 8.210 nan 0.000 0.467 96 K N 4.644 125.010 120.400 -0.057 0.000 2.471 96 K HA 0.645 4.965 4.320 0.000 0.000 0.252 96 K C -0.311 176.253 176.600 -0.061 0.000 0.938 96 K CA -0.150 56.109 56.287 -0.046 0.000 0.796 96 K CB 1.760 34.249 32.500 -0.018 0.000 1.161 96 K HN 1.176 nan 8.250 nan 0.000 0.425 97 G N 4.031 112.792 108.800 -0.064 0.000 2.733 97 G HA2 -0.159 3.801 3.960 0.000 0.000 0.686 97 G HA3 -0.159 3.801 3.960 0.000 0.000 0.686 97 G C -2.924 171.888 174.900 -0.147 0.000 1.373 97 G CA -0.826 44.220 45.100 -0.090 0.000 0.838 97 G HN 0.475 nan 8.290 nan 0.000 0.588 98 P HA 0.656 nan 4.420 nan 0.000 0.276 98 P C 0.657 177.578 177.300 -0.632 0.000 1.261 98 P CA 0.912 63.826 63.100 -0.309 0.000 0.800 98 P CB 1.592 33.168 31.700 -0.208 0.000 1.066 99 G N -0.512 107.927 108.800 -0.601 0.000 2.351 99 G HA2 0.110 4.070 3.960 0.000 0.000 0.353 99 G HA3 0.110 4.070 3.960 0.000 0.000 0.353 99 G C -1.627 173.143 174.900 -0.217 0.000 1.358 99 G CA -0.878 43.842 45.100 -0.634 0.000 0.995 99 G HN 0.361 nan 8.290 nan 0.000 0.611 100 L N 1.935 123.099 121.223 -0.099 0.000 2.466 100 L HA 0.608 4.948 4.340 0.000 0.000 0.248 100 L C 1.342 178.183 176.870 -0.048 0.000 1.240 100 L CA 1.199 56.023 54.840 -0.027 0.000 1.180 100 L CB 0.633 42.717 42.059 0.041 0.000 1.413 100 L HN 1.418 nan 8.230 nan 0.000 0.406 101 G N -0.156 108.598 108.800 -0.077 0.000 4.882 101 G HA2 0.051 4.011 3.960 0.000 0.000 0.210 101 G HA3 0.051 4.011 3.960 0.000 0.000 0.210 101 G C 1.017 175.870 174.900 -0.078 0.000 0.811 101 G CA -0.440 44.616 45.100 -0.074 0.000 0.832 101 G HN 0.315 nan 8.290 nan 0.000 0.467 102 R N 0.866 121.318 120.500 -0.081 0.000 2.052 102 R HA 0.058 4.398 4.340 0.000 0.000 0.224 102 R C 2.111 178.374 176.300 -0.061 0.000 1.149 102 R CA 1.583 57.640 56.100 -0.071 0.000 0.962 102 R CB -0.115 30.145 30.300 -0.068 0.000 0.856 102 R HN 0.402 nan 8.270 nan 0.000 0.433 103 D N 0.181 120.544 120.400 -0.062 0.000 2.323 103 D HA -0.021 4.619 4.640 0.000 0.000 0.209 103 D C 1.472 177.719 176.300 -0.088 0.000 0.973 103 D CA 0.723 54.687 54.000 -0.059 0.000 0.874 103 D CB 0.152 40.925 40.800 -0.045 0.000 0.930 103 D HN 0.179 nan 8.370 nan 0.000 0.521 104 A N 1.456 124.204 122.820 -0.120 0.000 1.929 104 A HA 0.217 4.537 4.320 0.000 0.000 0.216 104 A C 2.457 179.959 177.584 -0.137 0.000 1.176 104 A CA 1.484 53.409 52.037 -0.186 0.000 0.628 104 A CB -0.567 18.291 19.000 -0.237 0.000 0.816 104 A HN 0.313 nan 8.150 nan 0.000 0.444 105 A N -0.762 122.005 122.820 -0.088 0.000 2.015 105 A HA 0.087 4.407 4.320 0.000 0.000 0.219 105 A C 1.915 179.473 177.584 -0.043 0.000 1.163 105 A CA 1.394 53.398 52.037 -0.054 0.000 0.646 105 A CB -0.399 18.578 19.000 -0.038 0.000 0.806 105 A HN 0.378 nan 8.150 nan 0.000 0.448 106 L N -0.707 120.488 121.223 -0.047 0.000 2.217 106 L HA 0.013 4.353 4.340 0.000 0.000 0.211 106 L C 2.510 179.362 176.870 -0.030 0.000 1.107 106 L CA 1.397 56.217 54.840 -0.032 0.000 0.783 106 L CB -0.440 41.602 42.059 -0.028 0.000 0.919 106 L HN 0.290 nan 8.230 nan 0.000 0.442 107 R N -1.106 119.364 120.500 -0.049 0.000 2.119 107 R HA 0.045 4.385 4.340 0.000 0.000 0.222 107 R C 2.238 178.519 176.300 -0.031 0.000 1.088 107 R CA 0.961 57.034 56.100 -0.044 0.000 0.984 107 R CB -0.319 29.936 30.300 -0.075 0.000 0.884 107 R HN 0.322 nan 8.270 nan 0.000 0.447 108 A N 0.819 123.616 122.820 -0.038 0.000 1.930 108 A HA -0.025 4.295 4.320 0.000 0.000 0.215 108 A C 2.009 179.591 177.584 -0.002 0.000 1.176 108 A CA 0.825 52.853 52.037 -0.016 0.000 0.632 108 A CB -0.204 18.785 19.000 -0.017 0.000 0.819 108 A HN 0.143 nan 8.150 nan 0.000 0.445 109 I N -1.277 119.290 120.570 -0.005 0.000 2.546 109 I HA -0.139 4.031 4.170 0.000 0.000 0.255 109 I C 2.634 178.754 176.117 0.004 0.000 1.163 109 I CA 0.930 62.231 61.300 0.002 0.000 1.457 109 I CB -0.132 37.869 38.000 0.001 0.000 1.092 109 I HN 0.276 nan 8.210 nan 0.000 0.434 110 R N 0.445 120.946 120.500 0.002 0.000 2.093 110 R HA 0.029 4.369 4.340 0.000 0.000 0.224 110 R C 2.022 178.327 176.300 0.009 0.000 1.101 110 R CA 0.694 56.797 56.100 0.005 0.000 0.979 110 R CB 0.170 30.471 30.300 0.002 0.000 0.877 110 R HN 0.122 nan 8.270 nan 0.000 0.441 111 R N -0.375 120.131 120.500 0.010 0.000 2.310 111 R HA 0.151 4.491 4.340 0.000 0.000 0.202 111 R C 1.606 177.915 176.300 0.016 0.000 0.933 111 R CA 0.311 56.420 56.100 0.016 0.000 1.054 111 R CB 0.390 30.703 30.300 0.022 0.000 0.985 111 R HN 0.130 nan 8.270 nan 0.000 0.489 112 S N -0.651 115.057 115.700 0.013 0.000 2.348 112 S HA 0.073 4.543 4.470 0.000 0.000 0.219 112 S C 1.517 176.124 174.600 0.011 0.000 1.033 112 S CA 1.433 59.640 58.200 0.013 0.000 0.974 112 S CB 0.337 63.544 63.200 0.011 0.000 0.868 112 S HN 0.594 nan 8.310 nan 0.000 0.459 113 G N 0.508 109.314 108.800 0.010 0.000 3.609 113 G HA2 0.007 3.967 3.960 0.000 0.000 0.219 113 G HA3 0.007 3.967 3.960 0.000 0.000 0.219 113 G C 0.153 175.059 174.900 0.010 0.000 0.951 113 G CA -0.242 44.864 45.100 0.010 0.000 0.867 113 G HN 0.475 nan 8.290 nan 0.000 0.478 114 I N 0.595 121.171 120.570 0.010 0.000 2.519 114 I HA 0.750 4.920 4.170 0.000 0.000 0.287 114 I C 0.547 176.672 176.117 0.012 0.000 1.047 114 I CA -0.893 60.414 61.300 0.012 0.000 1.381 114 I CB 1.058 39.066 38.000 0.013 0.000 1.417 114 I HN -0.021 nan 8.210 nan 0.000 0.540 115 L N 5.210 126.441 121.223 0.014 0.000 2.475 115 L HA 0.430 4.770 4.340 0.000 0.000 0.253 115 L C -0.236 176.645 176.870 0.019 0.000 1.198 115 L CA -0.141 54.708 54.840 0.014 0.000 0.814 115 L CB 1.235 43.303 42.059 0.014 0.000 1.134 115 L HN 0.643 nan 8.230 nan 0.000 0.478 116 L N 0.345 121.580 121.223 0.019 0.000 2.343 116 L HA 0.433 4.773 4.340 0.000 0.000 0.275 116 L C 0.280 177.171 176.870 0.034 0.000 1.056 116 L CA 0.346 55.201 54.840 0.026 0.000 0.804 116 L CB 1.532 43.603 42.059 0.020 0.000 1.203 116 L HN 0.783 nan 8.230 nan 0.000 0.440 117 S N 2.728 118.464 115.700 0.059 0.000 3.364 117 S HA 0.290 4.760 4.470 0.000 0.000 0.257 117 S C -0.601 174.078 174.600 0.132 0.000 1.098 117 S CA -0.146 58.098 58.200 0.075 0.000 0.888 117 S CB 0.600 63.852 63.200 0.088 0.000 0.925 117 S HN 0.546 nan 8.310 nan 0.000 0.442 118 F N 2.726 122.664 119.950 -0.020 0.000 2.915 118 F HA 0.502 5.029 4.527 0.000 0.000 0.350 118 F C -1.237 174.542 175.800 -0.036 0.000 1.248 118 F CA -0.895 57.090 58.000 -0.025 0.000 1.084 118 F CB 1.353 40.339 39.000 -0.025 0.000 1.391 118 F HN 0.030 nan 8.300 nan 0.000 0.548 119 V N 7.058 127.181 119.914 0.348 0.000 2.347 119 V HA 0.728 4.848 4.120 0.000 0.000 0.280 119 V C -1.005 175.207 176.094 0.196 0.000 1.021 119 V CA -0.162 62.235 62.300 0.162 0.000 0.847 119 V CB 1.385 33.252 31.823 0.073 0.000 0.990 119 V HN 0.828 nan 8.190 nan 0.000 0.444 120 R N 2.840 123.369 120.500 0.047 0.000 2.795 120 R HA 0.694 5.034 4.340 0.000 0.000 0.275 120 R C -1.501 174.772 176.300 -0.044 0.000 0.981 120 R CA -0.810 55.300 56.100 0.017 0.000 0.917 120 R CB 2.066 32.302 30.300 -0.107 0.000 1.202 120 R HN 0.548 nan 8.270 nan 0.000 0.469 121 D N 1.998 122.388 120.400 -0.017 0.000 2.473 121 D HA 0.106 4.746 4.640 0.000 0.000 0.226 121 D C -0.706 175.574 176.300 -0.033 0.000 1.089 121 D CA -0.435 53.547 54.000 -0.030 0.000 0.883 121 D CB 1.867 42.660 40.800 -0.011 0.000 1.029 121 D HN 0.367 nan 8.370 nan 0.000 0.517 122 V N 4.215 124.096 119.914 -0.055 0.000 3.140 122 V HA 0.133 4.254 4.120 0.000 0.000 0.379 122 V C 0.550 176.628 176.094 -0.026 0.000 1.296 122 V CA 0.017 62.291 62.300 -0.043 0.000 1.351 122 V CB -0.219 31.565 31.823 -0.064 0.000 1.311 122 V HN 0.554 nan 8.190 nan 0.000 0.508 123 T N 3.826 118.367 114.554 -0.022 0.000 2.853 123 T HA 0.211 4.561 4.350 0.000 0.000 0.298 123 T C -1.965 172.730 174.700 -0.008 0.000 0.978 123 T CA -0.999 61.090 62.100 -0.018 0.000 1.152 123 T CB 0.793 69.649 68.868 -0.020 0.000 0.914 123 T HN 0.499 nan 8.240 nan 0.000 0.539 124 P HA 0.107 nan 4.420 nan 0.000 0.268 124 P C -0.433 176.870 177.300 0.006 0.000 1.282 124 P CA -0.137 62.957 63.100 -0.009 0.000 0.880 124 P CB 0.012 31.701 31.700 -0.018 0.000 0.971 125 M N 7.005 126.618 119.600 0.022 0.000 2.108 125 M HA 0.251 4.731 4.480 0.000 0.000 0.347 125 M C -1.966 174.383 176.300 0.082 0.000 1.326 125 M CA -1.961 53.373 55.300 0.057 0.000 1.126 125 M CB 0.847 33.493 32.600 0.077 0.000 1.606 125 M HN 0.167 nan 8.290 nan 0.000 0.462 126 P HA 0.169 nan 4.420 nan 0.000 0.274 126 P C -0.920 176.528 177.300 0.247 0.000 1.231 126 P CA -0.171 62.983 63.100 0.088 0.000 0.790 126 P CB 0.569 32.301 31.700 0.053 0.000 0.951 127 H N 0.519 119.592 119.070 0.005 0.000 2.605 127 H HA 0.153 4.709 4.556 0.000 0.000 0.308 127 H C -0.200 175.131 175.328 0.005 0.000 1.080 127 H CA -0.564 55.487 56.048 0.005 0.000 1.119 127 H CB -1.301 28.463 29.762 0.004 0.000 1.479 127 H HN 0.358 nan 8.280 nan 0.000 0.537 128 N N 0.119 118.888 118.700 0.114 0.000 2.568 128 N HA -0.140 4.601 4.740 0.000 0.000 0.277 128 N C 0.982 176.523 175.510 0.052 0.000 1.200 128 N CA 1.023 54.110 53.050 0.062 0.000 0.702 128 N CB -0.979 37.531 38.487 0.039 0.000 0.889 128 N HN 0.699 nan 8.380 nan 0.000 0.546 129 G N -1.237 107.589 108.800 0.044 0.000 2.652 129 G HA2 0.089 4.049 3.960 0.000 0.000 0.187 129 G HA3 0.089 4.049 3.960 0.000 0.000 0.187 129 G C -0.031 174.881 174.900 0.021 0.000 1.219 129 G CA 0.424 45.543 45.100 0.031 0.000 0.667 129 G HN 0.643 nan 8.290 nan 0.000 0.781 130 C N 3.378 122.688 119.300 0.017 0.000 2.394 130 C HA 0.800 5.260 4.460 0.000 0.000 0.362 130 C C -0.283 174.715 174.990 0.014 0.000 1.268 130 C CA -0.657 58.368 59.018 0.011 0.000 1.828 130 C CB -0.716 27.027 27.740 0.005 0.000 2.442 130 C HN 0.316 nan 8.230 nan 0.000 0.549 131 R N 5.569 126.077 120.500 0.013 0.000 2.473 131 R HA 0.433 4.773 4.340 0.000 0.000 0.303 131 R C -2.171 174.136 176.300 0.011 0.000 1.002 131 R CA -0.893 55.215 56.100 0.014 0.000 0.884 131 R CB 1.313 31.621 30.300 0.014 0.000 1.173 131 R HN 0.720 nan 8.270 nan 0.000 0.464 132 P HA 0.330 nan 4.420 nan 0.000 0.282 132 P C -2.201 175.104 177.300 0.008 0.000 1.286 132 P CA -0.881 62.226 63.100 0.012 0.000 0.777 132 P CB -0.114 31.597 31.700 0.018 0.000 1.184 133 P HA 0.145 nan 4.420 nan 0.000 0.274 133 P C 0.788 178.086 177.300 -0.005 0.000 1.246 133 P CA -0.367 62.733 63.100 -0.000 0.000 0.795 133 P CB 0.610 32.308 31.700 -0.002 0.000 1.006 134 K N 0.743 121.138 120.400 -0.010 0.000 1.965 134 K HA -0.072 4.248 4.320 0.000 0.000 0.218 134 K C 0.040 176.622 176.600 -0.031 0.000 1.048 134 K CA 1.269 57.546 56.287 -0.017 0.000 0.960 134 K CB -0.531 31.959 32.500 -0.016 0.000 0.732 134 K HN 0.429 nan 8.250 nan 0.000 0.444 135 K N 1.530 121.911 120.400 -0.032 0.000 4.276 135 K HA -0.233 4.087 4.320 0.000 0.000 0.538 135 K C -0.085 176.471 176.600 -0.072 0.000 2.296 135 K CA 0.900 57.161 56.287 -0.043 0.000 1.691 135 K CB -0.534 31.946 32.500 -0.033 0.000 1.365 135 K HN 0.323 nan 8.250 nan 0.000 0.346 136 R N 2.634 123.089 120.500 -0.074 0.000 2.491 136 R HA 0.124 4.464 4.340 0.000 0.000 0.283 136 R C 1.045 177.263 176.300 -0.136 0.000 1.072 136 R CA -0.563 55.474 56.100 -0.104 0.000 1.048 136 R CB 0.571 30.825 30.300 -0.076 0.000 0.983 136 R HN 0.585 nan 8.270 nan 0.000 0.450 137 R N 1.634 121.997 120.500 -0.229 0.000 2.700 137 R HA 0.399 4.739 4.340 0.000 0.000 0.253 137 R C 0.120 176.300 176.300 -0.200 0.000 1.091 137 R CA -0.648 55.276 56.100 -0.293 0.000 1.104 137 R CB 0.127 29.998 30.300 -0.714 0.000 1.202 137 R HN 0.391 nan 8.270 nan 0.000 0.532 138 V N 0.000 119.844 119.914 -0.116 0.000 2.409 138 V HA 0.000 4.120 4.120 0.000 0.000 0.244 138 V CA 0.000 62.288 62.300 -0.021 0.000 1.235 138 V CB 0.000 31.844 31.823 0.035 0.000 1.184 138 V HN 0.000 nan 8.190 nan 0.000 0.556