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 1nco_1_B DATA FIRST_RESID 1 DATA SEQUENCE AAPTATVTPS SGLSDGTVVK VAGAGLQAGT AYDVGQcAWV DTGVLAcNPA DATA SEQUENCE DFSSVTADAN GSASTSLTVR RSFEGFLFDG TRWGTVDcTT AAcQVGLSDA DATA SEQUENCE AGNGPEGVAI SFN 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.580 177.584 -0.007 0.000 1.274 1 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 1 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 2 A N 3.998 126.813 122.820 -0.009 0.000 2.340 2 A HA 0.839 5.159 4.320 -0.001 0.000 0.268 2 A C -1.860 175.715 177.584 -0.015 0.000 1.100 2 A CA -1.300 50.732 52.037 -0.008 0.000 0.803 2 A CB -0.283 18.713 19.000 -0.008 0.000 1.043 2 A HN 0.701 nan 8.150 nan 0.000 0.488 3 P HA 0.247 nan 4.420 nan 0.000 0.269 3 P C -0.232 177.044 177.300 -0.040 0.000 1.209 3 P CA 0.260 63.338 63.100 -0.036 0.000 0.776 3 P CB 0.721 32.398 31.700 -0.040 0.000 0.876 4 T N -1.554 112.968 114.554 -0.053 0.000 2.916 4 T HA 0.786 5.136 4.350 -0.001 0.000 0.292 4 T C -0.820 173.843 174.700 -0.062 0.000 1.064 4 T CA -0.943 61.130 62.100 -0.046 0.000 1.011 4 T CB 1.866 70.712 68.868 -0.038 0.000 1.152 4 T HN 0.551 nan 8.240 nan 0.000 0.510 5 A N 1.406 124.196 122.820 -0.050 0.000 2.414 5 A HA 0.883 5.203 4.320 -0.001 0.000 0.306 5 A C -0.012 177.546 177.584 -0.043 0.000 1.054 5 A CA -0.912 51.091 52.037 -0.056 0.000 0.724 5 A CB 1.461 20.430 19.000 -0.051 0.000 1.267 5 A HN 1.334 nan 8.150 nan 0.000 0.418 6 T N -1.177 113.351 114.554 -0.044 0.000 2.876 6 T HA 0.689 5.039 4.350 -0.001 0.000 0.289 6 T C -0.943 173.735 174.700 -0.037 0.000 1.014 6 T CA -0.698 61.380 62.100 -0.036 0.000 0.986 6 T CB 1.468 70.316 68.868 -0.034 0.000 1.021 6 T HN 0.760 nan 8.240 nan 0.000 0.458 7 V N 2.842 122.735 119.914 -0.035 0.000 2.409 7 V HA 0.544 4.664 4.120 -0.001 0.000 0.290 7 V C -0.373 175.698 176.094 -0.038 0.000 1.017 7 V CA -0.599 61.679 62.300 -0.037 0.000 0.841 7 V CB 1.756 33.557 31.823 -0.038 0.000 1.003 7 V HN 1.165 nan 8.190 nan 0.000 0.426 8 T N 7.413 121.946 114.554 -0.035 0.000 2.815 8 T HA 0.465 4.814 4.350 -0.001 0.000 0.289 8 T C -2.508 172.172 174.700 -0.033 0.000 1.000 8 T CA -1.073 61.007 62.100 -0.033 0.000 0.958 8 T CB 2.023 70.875 68.868 -0.027 0.000 0.944 8 T HN 0.469 nan 8.240 nan 0.000 0.442 9 P HA 0.243 nan 4.420 nan 0.000 0.274 9 P C 0.336 177.594 177.300 -0.071 0.000 1.256 9 P CA -0.491 62.578 63.100 -0.051 0.000 0.795 9 P CB 0.952 32.621 31.700 -0.052 0.000 1.038 10 S N -2.134 113.519 115.700 -0.078 0.000 2.628 10 S HA 0.151 4.621 4.470 -0.001 0.000 0.246 10 S C 0.688 175.209 174.600 -0.132 0.000 1.062 10 S CA -0.090 58.052 58.200 -0.098 0.000 1.028 10 S CB -0.383 62.779 63.200 -0.063 0.000 0.985 10 S HN 0.645 nan 8.310 nan 0.000 0.551 11 S N -0.142 115.491 115.700 -0.112 0.000 2.600 11 S HA 0.724 5.194 4.470 -0.001 0.000 0.300 11 S C 0.853 175.386 174.600 -0.112 0.000 1.087 11 S CA -0.103 58.029 58.200 -0.114 0.000 0.965 11 S CB 1.020 64.183 63.200 -0.061 0.000 1.089 11 S HN 1.503 nan 8.310 nan 0.000 0.496 12 G N 0.621 109.360 108.800 -0.101 0.000 2.179 12 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.257 12 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.257 12 G C -0.066 174.790 174.900 -0.073 0.000 1.010 12 G CA 0.318 45.385 45.100 -0.056 0.000 0.736 12 G HN 0.870 nan 8.290 nan 0.000 0.513 13 L N 0.862 121.960 121.223 -0.209 0.000 2.485 13 L HA 0.349 4.689 4.340 -0.001 0.000 0.275 13 L C 1.032 177.936 176.870 0.057 0.000 1.207 13 L CA -0.007 54.701 54.840 -0.219 0.000 0.855 13 L CB 0.687 42.358 42.059 -0.647 0.000 1.114 13 L HN 0.218 nan 8.230 nan 0.000 0.485 14 S N 0.484 116.266 115.700 0.136 0.000 2.713 14 S HA 0.152 4.622 4.470 -0.001 0.000 0.283 14 S C -0.502 174.300 174.600 0.338 0.000 1.161 14 S CA -0.820 57.519 58.200 0.233 0.000 0.999 14 S CB 1.410 64.686 63.200 0.127 0.000 1.039 14 S HN 0.653 nan 8.310 nan 0.000 0.548 15 D N -0.263 120.286 120.400 0.249 0.000 2.425 15 D HA 0.415 5.055 4.640 -0.001 0.000 0.247 15 D C 1.160 177.548 176.300 0.146 0.000 1.147 15 D CA 1.430 55.535 54.000 0.175 0.000 0.879 15 D CB -0.031 40.800 40.800 0.051 0.000 1.179 15 D HN 0.740 nan 8.370 nan 0.000 0.456 16 G N 2.345 111.234 108.800 0.149 0.000 2.175 16 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.244 16 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.244 16 G C 0.551 175.509 174.900 0.097 0.000 0.982 16 G CA 0.195 45.356 45.100 0.102 0.000 0.641 16 G HN 0.664 nan 8.290 nan 0.000 0.527 17 T N 0.973 115.596 114.554 0.116 0.000 2.930 17 T HA 0.426 4.776 4.350 -0.001 0.000 0.306 17 T C 0.574 175.307 174.700 0.055 0.000 1.045 17 T CA 0.218 62.359 62.100 0.069 0.000 1.134 17 T CB 2.102 70.998 68.868 0.046 0.000 0.961 17 T HN 0.478 nan 8.240 nan 0.000 0.545 18 V N 5.060 124.994 119.914 0.034 0.000 2.350 18 V HA 0.372 4.491 4.120 -0.001 0.000 0.276 18 V C 0.441 176.541 176.094 0.009 0.000 1.028 18 V CA -0.686 61.629 62.300 0.024 0.000 0.860 18 V CB 0.888 32.724 31.823 0.021 0.000 0.990 18 V HN 0.783 nan 8.190 nan 0.000 0.453 19 V N 2.516 122.431 119.914 0.003 0.000 2.834 19 V HA 0.764 4.884 4.120 -0.001 0.000 0.313 19 V C -0.259 175.828 176.094 -0.012 0.000 1.060 19 V CA -1.134 61.158 62.300 -0.013 0.000 0.989 19 V CB 1.734 33.541 31.823 -0.026 0.000 1.041 19 V HN 0.714 nan 8.190 nan 0.000 0.459 20 K N 2.383 122.772 120.400 -0.018 0.000 2.183 20 K HA 0.672 4.992 4.320 -0.001 0.000 0.274 20 K C -1.126 175.458 176.600 -0.026 0.000 1.009 20 K CA -0.371 55.904 56.287 -0.019 0.000 0.888 20 K CB 1.244 33.733 32.500 -0.018 0.000 1.078 20 K HN 0.732 nan 8.250 nan 0.000 0.459 21 V N 3.211 123.107 119.914 -0.030 0.000 2.487 21 V HA 0.805 4.925 4.120 -0.001 0.000 0.298 21 V C -0.621 175.445 176.094 -0.046 0.000 1.028 21 V CA -0.872 61.404 62.300 -0.040 0.000 0.860 21 V CB 1.330 33.125 31.823 -0.046 0.000 0.991 21 V HN 0.918 nan 8.190 nan 0.000 0.427 22 A N 3.174 125.963 122.820 -0.052 0.000 2.401 22 A HA 0.995 5.314 4.320 -0.001 0.000 0.310 22 A C -0.027 177.508 177.584 -0.080 0.000 1.075 22 A CA -0.208 51.793 52.037 -0.059 0.000 0.746 22 A CB 1.976 20.947 19.000 -0.047 0.000 1.277 22 A HN 1.150 nan 8.150 nan 0.000 0.425 23 G N -0.585 108.152 108.800 -0.105 0.000 2.519 23 G HA2 0.835 4.794 3.960 -0.001 0.000 0.307 23 G HA3 0.835 4.794 3.960 -0.001 0.000 0.307 23 G C -0.715 174.109 174.900 -0.127 0.000 1.266 23 G CA -0.012 45.002 45.100 -0.143 0.000 0.970 23 G HN 1.791 nan 8.290 nan 0.000 0.481 24 A N -0.690 122.058 122.820 -0.119 0.000 2.572 24 A HA 0.836 5.155 4.320 -0.001 0.000 0.295 24 A C 0.626 178.158 177.584 -0.087 0.000 1.072 24 A CA 0.244 52.228 52.037 -0.089 0.000 0.691 24 A CB 1.238 20.202 19.000 -0.060 0.000 1.291 24 A HN 2.598 nan 8.150 nan 0.000 0.404 25 G N -0.248 108.513 108.800 -0.065 0.000 2.143 25 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.248 25 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.248 25 G C 0.098 174.969 174.900 -0.049 0.000 0.991 25 G CA 0.623 45.696 45.100 -0.046 0.000 0.689 25 G HN 0.939 nan 8.290 nan 0.000 0.522 26 L N -0.576 120.592 121.223 -0.091 0.000 2.454 26 L HA 0.493 4.832 4.340 -0.001 0.000 0.256 26 L C 1.094 177.985 176.870 0.036 0.000 1.136 26 L CA -0.798 53.979 54.840 -0.104 0.000 0.804 26 L CB 0.694 42.515 42.059 -0.396 0.000 1.181 26 L HN 0.233 nan 8.230 nan 0.000 0.469 27 Q N 1.325 121.234 119.800 0.183 0.000 2.323 27 Q HA 0.336 4.676 4.340 -0.001 0.000 0.257 27 Q C -0.350 175.733 176.000 0.137 0.000 1.022 27 Q CA -0.610 55.286 55.803 0.156 0.000 0.919 27 Q CB 1.120 29.965 28.738 0.178 0.000 1.220 27 Q HN 0.660 nan 8.270 nan 0.000 0.427 28 A N 3.466 126.331 122.820 0.074 0.000 2.567 28 A HA 0.366 4.685 4.320 -0.001 0.000 0.240 28 A C 1.275 178.896 177.584 0.061 0.000 1.053 28 A CA 0.773 52.845 52.037 0.058 0.000 0.755 28 A CB -0.456 18.564 19.000 0.033 0.000 0.978 28 A HN 1.347 nan 8.150 nan 0.000 0.507 29 G N 2.072 110.910 108.800 0.063 0.000 2.199 29 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.254 29 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.254 29 G C 0.461 175.395 174.900 0.056 0.000 0.982 29 G CA 0.593 45.723 45.100 0.050 0.000 0.632 29 G HN 1.222 nan 8.290 nan 0.000 0.529 30 T N 1.512 116.119 114.554 0.090 0.000 2.845 30 T HA 0.660 5.010 4.350 -0.001 0.000 0.288 30 T C 0.636 175.364 174.700 0.046 0.000 0.980 30 T CA 0.442 62.558 62.100 0.026 0.000 1.071 30 T CB 1.664 70.519 68.868 -0.023 0.000 0.941 30 T HN 1.282 nan 8.240 nan 0.000 0.487 31 A N 3.018 125.803 122.820 -0.058 0.000 2.401 31 A HA 0.582 4.902 4.320 -0.001 0.000 0.259 31 A C -1.082 176.397 177.584 -0.174 0.000 1.103 31 A CA -0.160 51.862 52.037 -0.024 0.000 0.789 31 A CB -0.090 18.892 19.000 -0.031 0.000 1.035 31 A HN 0.804 nan 8.150 nan 0.000 0.491 32 Y N 0.634 120.929 120.300 -0.009 0.000 2.442 32 Y HA 0.322 4.872 4.550 -0.001 0.000 0.344 32 Y C -0.056 175.824 175.900 -0.034 0.000 0.976 32 Y CA -0.750 57.337 58.100 -0.022 0.000 1.040 32 Y CB 1.995 40.434 38.460 -0.035 0.000 1.228 32 Y HN 0.653 nan 8.280 nan 0.000 0.451 33 D N 1.501 121.935 120.400 0.057 0.000 2.283 33 D HA 0.477 5.117 4.640 -0.001 0.000 0.248 33 D C -0.979 175.245 176.300 -0.126 0.000 1.072 33 D CA -0.007 53.978 54.000 -0.025 0.000 0.929 33 D CB 2.158 42.940 40.800 -0.031 0.000 1.182 33 D HN 0.183 nan 8.370 nan 0.000 0.433 34 V N 0.920 120.702 119.914 -0.220 0.000 2.531 34 V HA 0.785 4.905 4.120 -0.001 0.000 0.301 34 V C 0.595 176.422 176.094 -0.445 0.000 1.034 34 V CA -0.389 61.768 62.300 -0.238 0.000 0.865 34 V CB 1.603 33.365 31.823 -0.101 0.000 0.995 34 V HN 0.719 nan 8.190 nan 0.000 0.424 35 G N 3.399 111.896 108.800 -0.504 0.000 2.606 35 G HA2 0.524 4.484 3.960 -0.001 0.000 0.300 35 G HA3 0.524 4.484 3.960 -0.001 0.000 0.300 35 G C -1.881 172.889 174.900 -0.216 0.000 1.360 35 G CA -0.513 44.293 45.100 -0.491 0.000 0.783 35 G HN 0.558 nan 8.290 nan 0.000 0.484 36 Q N -0.704 119.053 119.800 -0.072 0.000 2.322 36 Q HA 0.612 4.952 4.340 -0.001 0.000 0.265 36 Q C -0.948 175.003 176.000 -0.083 0.000 0.985 36 Q CA -0.527 55.236 55.803 -0.067 0.000 0.849 36 Q CB 1.284 29.975 28.738 -0.079 0.000 1.274 36 Q HN 0.652 nan 8.270 nan 0.000 0.449 37 c N 1.865 120.472 118.600 0.012 0.000 3.259 37 c HA 1.023 5.593 4.570 -0.001 0.000 0.328 37 c C -0.902 173.272 174.090 0.140 0.000 1.425 37 c CA -0.631 55.743 56.329 0.075 0.000 1.465 37 c CB 1.713 44.174 42.510 -0.082 0.000 1.890 37 c HN 0.936 nan 8.230 nan 0.000 0.450 38 A N -0.124 122.736 122.820 0.066 0.000 2.547 38 A HA 0.688 5.007 4.320 -0.001 0.000 0.297 38 A C -1.676 175.830 177.584 -0.129 0.000 1.056 38 A CA -0.224 51.835 52.037 0.038 0.000 0.688 38 A CB 0.846 19.886 19.000 0.068 0.000 1.282 38 A HN 0.821 nan 8.150 nan 0.000 0.400 39 W N 3.180 124.446 121.300 -0.057 0.000 2.388 39 W HA 0.378 5.037 4.660 -0.000 0.000 0.308 39 W C 0.801 177.202 176.519 -0.198 0.000 1.263 39 W CA 0.318 57.596 57.345 -0.112 0.000 1.286 39 W CB 1.765 31.184 29.460 -0.069 0.000 1.294 39 W HN 0.705 nan 8.180 nan 0.000 0.493 40 V N 0.106 119.902 119.914 -0.196 0.000 3.621 40 V HA 0.263 4.383 4.120 -0.001 0.000 0.285 40 V C -0.238 175.714 176.094 -0.236 0.000 1.346 40 V CA 0.588 62.615 62.300 -0.456 0.000 1.104 40 V CB 0.215 31.192 31.823 -1.410 0.000 0.913 40 V HN 0.437 nan 8.190 nan 0.000 0.432 41 D N -1.099 119.274 120.400 -0.045 0.000 2.755 41 D HA 0.348 4.988 4.640 -0.001 0.000 0.277 41 D C -0.772 175.595 176.300 0.111 0.000 1.261 41 D CA -0.151 53.880 54.000 0.052 0.000 0.759 41 D CB 1.458 42.307 40.800 0.082 0.000 1.279 41 D HN 0.127 nan 8.370 nan 0.000 0.420 42 T N 0.725 115.326 114.554 0.077 0.000 2.853 42 T HA 0.450 4.800 4.350 -0.001 0.000 0.298 42 T C 1.373 176.136 174.700 0.105 0.000 0.978 42 T CA 0.503 62.633 62.100 0.050 0.000 1.152 42 T CB 0.631 69.511 68.868 0.019 0.000 0.914 42 T HN 0.870 nan 8.240 nan 0.000 0.539 43 G N 2.161 111.041 108.800 0.133 0.000 2.180 43 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.263 43 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.263 43 G C 0.130 175.216 174.900 0.311 0.000 0.989 43 G CA 0.103 45.346 45.100 0.238 0.000 0.692 43 G HN 0.811 nan 8.290 nan 0.000 0.526 44 V N 0.748 120.842 119.914 0.300 0.000 2.378 44 V HA 0.663 4.782 4.120 -0.001 0.000 0.288 44 V C -0.070 175.933 176.094 -0.151 0.000 1.016 44 V CA -0.809 61.532 62.300 0.068 0.000 0.840 44 V CB 1.630 33.455 31.823 0.003 0.000 0.994 44 V HN 0.382 nan 8.190 nan 0.000 0.431 45 L N 5.484 126.513 121.223 -0.323 0.000 2.305 45 L HA 0.895 5.235 4.340 -0.001 0.000 0.284 45 L C 0.177 176.887 176.870 -0.267 0.000 1.013 45 L CA -0.003 54.477 54.840 -0.600 0.000 0.819 45 L CB 1.353 42.910 42.059 -0.837 0.000 1.227 45 L HN 0.698 nan 8.230 nan 0.000 0.417 46 A N 4.616 127.303 122.820 -0.221 0.000 2.330 46 A HA 0.782 5.102 4.320 -0.001 0.000 0.327 46 A C -0.692 177.004 177.584 0.187 0.000 1.155 46 A CA -0.470 51.572 52.037 0.008 0.000 0.803 46 A CB 0.839 19.812 19.000 -0.045 0.000 1.208 46 A HN 0.816 nan 8.150 nan 0.000 0.477 47 c N 0.449 119.227 118.600 0.297 0.000 2.973 47 c HA 0.551 5.121 4.570 -0.001 0.000 0.329 47 c C 0.646 174.826 174.090 0.150 0.000 1.327 47 c CA -0.814 55.670 56.329 0.260 0.000 1.632 47 c CB 1.758 44.486 42.510 0.363 0.000 2.098 47 c HN 0.923 nan 8.230 nan 0.000 0.469 48 N N 1.524 120.090 118.700 -0.223 0.000 3.112 48 N HA 0.161 4.901 4.740 -0.001 0.000 0.270 48 N C -1.655 173.640 175.510 -0.358 0.000 1.385 48 N CA -1.212 51.626 53.050 -0.352 0.000 0.986 48 N CB 0.888 38.848 38.487 -0.879 0.000 1.261 48 N HN 0.454 nan 8.380 nan 0.000 0.495 49 P HA -0.151 nan 4.420 nan 0.000 0.219 49 P C 1.168 178.054 177.300 -0.691 0.000 1.146 49 P CA 0.874 63.143 63.100 -1.386 0.000 0.808 49 P CB 0.226 31.322 31.700 -1.007 0.000 0.779 50 A N 0.395 123.002 122.820 -0.354 0.000 2.024 50 A HA -0.169 4.151 4.320 -0.001 0.000 0.220 50 A C 1.806 179.331 177.584 -0.098 0.000 1.164 50 A CA 1.772 53.698 52.037 -0.186 0.000 0.643 50 A CB -0.899 18.044 19.000 -0.094 0.000 0.806 50 A HN 0.152 nan 8.150 nan 0.000 0.451 51 D N -1.515 118.851 120.400 -0.056 0.000 2.431 51 D HA 0.180 4.819 4.640 -0.001 0.000 0.213 51 D C -0.511 175.888 176.300 0.164 0.000 1.130 51 D CA -0.325 53.700 54.000 0.043 0.000 0.834 51 D CB 0.054 40.877 40.800 0.039 0.000 0.985 51 D HN 0.214 nan 8.370 nan 0.000 0.504 52 F N 1.598 121.516 119.950 -0.052 0.000 2.589 52 F HA 0.090 4.617 4.527 -0.000 0.000 0.352 52 F C 1.379 177.166 175.800 -0.022 0.000 1.168 52 F CA -0.336 57.641 58.000 -0.039 0.000 1.353 52 F CB 0.666 39.645 39.000 -0.035 0.000 1.116 52 F HN -0.269 nan 8.300 nan 0.000 0.608 53 S N 0.034 115.812 115.700 0.130 0.000 2.823 53 S HA 0.861 5.330 4.470 -0.001 0.000 0.316 53 S C -0.747 173.884 174.600 0.051 0.000 1.116 53 S CA -0.108 58.135 58.200 0.071 0.000 0.911 53 S CB 1.376 64.596 63.200 0.033 0.000 1.276 53 S HN 0.761 nan 8.310 nan 0.000 0.565 54 S N -0.441 115.284 115.700 0.041 0.000 2.625 54 S HA 0.814 5.284 4.470 -0.001 0.000 0.271 54 S C -1.145 173.482 174.600 0.046 0.000 1.161 54 S CA -0.461 57.767 58.200 0.046 0.000 0.820 54 S CB 0.947 64.181 63.200 0.056 0.000 1.137 54 S HN 1.512 nan 8.310 nan 0.000 0.470 55 V N -2.200 117.757 119.914 0.072 0.000 3.147 55 V HA 0.877 4.996 4.120 -0.001 0.000 0.306 55 V C -0.901 175.260 176.094 0.111 0.000 1.209 55 V CA -0.727 61.615 62.300 0.069 0.000 1.023 55 V CB 1.389 33.238 31.823 0.043 0.000 1.059 55 V HN 1.004 nan 8.190 nan 0.000 0.435 56 T N 2.387 116.992 114.554 0.084 0.000 2.786 56 T HA 0.759 5.108 4.350 -0.001 0.000 0.283 56 T C 0.235 174.989 174.700 0.090 0.000 0.992 56 T CA 0.211 62.374 62.100 0.106 0.000 0.954 56 T CB 1.323 70.229 68.868 0.064 0.000 0.934 56 T HN 1.456 nan 8.240 nan 0.000 0.440 57 A N 3.757 126.658 122.820 0.135 0.000 2.520 57 A HA 0.382 4.702 4.320 -0.001 0.000 0.245 57 A C 0.748 178.359 177.584 0.044 0.000 1.072 57 A CA -0.512 51.563 52.037 0.064 0.000 0.761 57 A CB -0.195 18.863 19.000 0.097 0.000 1.004 57 A HN 0.901 nan 8.150 nan 0.000 0.499 58 D N 2.221 122.631 120.400 0.016 0.000 2.325 58 D HA 0.328 4.967 4.640 -0.001 0.000 0.262 58 D C 1.210 177.519 176.300 0.015 0.000 1.263 58 D CA 0.219 54.228 54.000 0.014 0.000 1.020 58 D CB 0.117 40.919 40.800 0.003 0.000 1.117 58 D HN 0.423 nan 8.370 nan 0.000 0.545 59 A N -0.668 122.159 122.820 0.011 0.000 2.067 59 A HA -0.155 4.165 4.320 -0.001 0.000 0.219 59 A C 1.565 179.153 177.584 0.006 0.000 1.158 59 A CA 0.913 52.956 52.037 0.010 0.000 0.661 59 A CB -0.699 18.306 19.000 0.007 0.000 0.801 59 A HN 0.520 nan 8.150 nan 0.000 0.452 60 N N -0.604 118.096 118.700 0.000 0.000 2.398 60 N HA 0.131 4.871 4.740 -0.001 0.000 0.188 60 N C 1.116 176.620 175.510 -0.010 0.000 1.122 60 N CA 0.962 54.009 53.050 -0.005 0.000 0.866 60 N CB 0.332 38.813 38.487 -0.010 0.000 0.970 60 N HN 0.616 nan 8.380 nan 0.000 0.462 61 G N -0.067 108.728 108.800 -0.007 0.000 2.143 61 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.249 61 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.249 61 G C -0.051 174.816 174.900 -0.055 0.000 0.981 61 G CA 0.298 45.386 45.100 -0.020 0.000 0.665 61 G HN 0.339 nan 8.290 nan 0.000 0.528 62 S N -0.312 115.361 115.700 -0.045 0.000 2.593 62 S HA 0.952 5.421 4.470 -0.001 0.000 0.297 62 S C 0.281 174.845 174.600 -0.059 0.000 1.112 62 S CA 0.281 58.444 58.200 -0.061 0.000 1.043 62 S CB 2.043 65.218 63.200 -0.042 0.000 1.054 62 S HN 1.801 nan 8.310 nan 0.000 0.516 63 A N 1.372 124.148 122.820 -0.073 0.000 2.601 63 A HA 0.853 5.172 4.320 -0.001 0.000 0.291 63 A C -0.926 176.626 177.584 -0.055 0.000 1.075 63 A CA -0.747 51.256 52.037 -0.056 0.000 0.671 63 A CB 1.208 20.169 19.000 -0.065 0.000 1.277 63 A HN 1.156 nan 8.150 nan 0.000 0.417 64 S N -0.452 115.227 115.700 -0.035 0.000 2.570 64 S HA 0.932 5.402 4.470 -0.001 0.000 0.270 64 S C -0.536 174.052 174.600 -0.020 0.000 1.149 64 S CA 0.125 58.306 58.200 -0.032 0.000 0.837 64 S CB 1.727 64.910 63.200 -0.027 0.000 1.124 64 S HN 2.129 nan 8.310 nan 0.000 0.465 65 T N 0.066 114.608 114.554 -0.020 0.000 2.653 65 T HA 0.767 5.116 4.350 -0.001 0.000 0.306 65 T C -1.331 173.362 174.700 -0.011 0.000 1.426 65 T CA 0.116 62.210 62.100 -0.010 0.000 1.008 65 T CB 0.929 69.793 68.868 -0.006 0.000 1.692 65 T HN 1.662 nan 8.240 nan 0.000 0.483 66 S N 0.420 116.118 115.700 -0.004 0.000 2.709 66 S HA 0.932 5.401 4.470 -0.001 0.000 0.302 66 S C -1.550 173.053 174.600 0.004 0.000 1.127 66 S CA -0.811 57.388 58.200 -0.002 0.000 0.905 66 S CB 1.815 65.017 63.200 0.003 0.000 1.151 66 S HN 0.861 nan 8.310 nan 0.000 0.510 67 L N 0.679 121.907 121.223 0.008 0.000 2.543 67 L HA 0.538 4.878 4.340 -0.001 0.000 0.265 67 L C -0.889 176.000 176.870 0.032 0.000 0.945 67 L CA 0.020 54.871 54.840 0.019 0.000 0.869 67 L CB 2.184 44.246 42.059 0.006 0.000 1.294 67 L HN 0.897 nan 8.230 nan 0.000 0.405 68 T N 4.233 118.813 114.554 0.044 0.000 2.761 68 T HA 0.492 4.842 4.350 -0.001 0.000 0.296 68 T C 0.051 174.800 174.700 0.081 0.000 0.934 68 T CA -0.151 61.984 62.100 0.058 0.000 1.091 68 T CB 0.599 69.499 68.868 0.053 0.000 0.896 68 T HN 0.551 nan 8.240 nan 0.000 0.515 69 V N 2.442 122.429 119.914 0.122 0.000 2.743 69 V HA 0.753 4.873 4.120 -0.001 0.000 0.301 69 V C -0.183 176.068 176.094 0.261 0.000 1.057 69 V CA -1.076 61.350 62.300 0.210 0.000 1.006 69 V CB 1.276 33.263 31.823 0.275 0.000 1.024 69 V HN 0.630 nan 8.190 nan 0.000 0.473 70 R N 2.218 122.868 120.500 0.251 0.000 2.621 70 R HA 0.482 4.821 4.340 -0.001 0.000 0.292 70 R C 0.721 176.919 176.300 -0.171 0.000 0.969 70 R CA -0.737 55.428 56.100 0.108 0.000 0.887 70 R CB 1.977 32.353 30.300 0.126 0.000 1.180 70 R HN 0.865 nan 8.270 nan 0.000 0.450 71 R N 0.664 120.837 120.500 -0.544 0.000 2.096 71 R HA -0.065 4.274 4.340 -0.001 0.000 0.235 71 R C 0.208 176.215 176.300 -0.489 0.000 1.127 71 R CA 1.623 57.076 56.100 -1.078 0.000 0.968 71 R CB 0.273 30.222 30.300 -0.584 0.000 0.861 71 R HN 0.706 nan 8.270 nan 0.000 0.440 72 S N -1.375 114.216 115.700 -0.182 0.000 2.588 72 S HA 0.614 5.084 4.470 -0.001 0.000 0.275 72 S C -0.747 173.902 174.600 0.082 0.000 1.130 72 S CA -1.085 57.049 58.200 -0.110 0.000 0.855 72 S CB 1.930 65.058 63.200 -0.119 0.000 1.116 72 S HN 0.232 nan 8.310 nan 0.000 0.472 73 F N -1.634 118.304 119.950 -0.020 0.000 2.686 73 F HA 0.812 5.339 4.527 -0.001 0.000 0.311 73 F C -0.828 174.990 175.800 0.030 0.000 1.128 73 F CA -1.165 56.847 58.000 0.020 0.000 0.946 73 F CB 0.815 39.847 39.000 0.052 0.000 1.336 73 F HN 0.528 nan 8.300 nan 0.000 0.457 74 E N 1.187 121.543 120.200 0.260 0.000 2.129 74 E HA 0.466 4.816 4.350 -0.001 0.000 0.283 74 E C 0.086 176.795 176.600 0.183 0.000 1.080 74 E CA 0.024 56.474 56.400 0.084 0.000 0.867 74 E CB 0.867 30.613 29.700 0.076 0.000 1.056 74 E HN 0.957 nan 8.360 nan 0.000 0.404 75 G N 3.808 112.646 108.800 0.063 0.000 2.364 75 G HA2 0.359 4.319 3.960 -0.001 0.000 0.267 75 G HA3 0.359 4.319 3.960 -0.001 0.000 0.267 75 G C -0.849 174.039 174.900 -0.020 0.000 1.233 75 G CA -0.304 44.942 45.100 0.243 0.000 0.885 75 G HN 0.381 nan 8.290 nan 0.000 0.490 76 F N 0.937 121.023 119.950 0.228 0.000 2.522 76 F HA 0.494 5.020 4.527 -0.001 0.000 0.324 76 F C 0.127 176.010 175.800 0.138 0.000 1.077 76 F CA -0.950 57.135 58.000 0.143 0.000 0.944 76 F CB 2.032 41.061 39.000 0.047 0.000 1.175 76 F HN 0.155 nan 8.300 nan 0.000 0.468 77 L N 1.784 123.192 121.223 0.308 0.000 2.431 77 L HA 0.259 4.599 4.340 -0.001 0.000 0.260 77 L C 1.105 178.128 176.870 0.255 0.000 1.098 77 L CA -0.182 54.803 54.840 0.243 0.000 0.800 77 L CB 0.133 42.325 42.059 0.221 0.000 1.210 77 L HN 0.619 nan 8.230 nan 0.000 0.465 78 F N 1.123 121.128 119.950 0.091 0.000 2.250 78 F HA -0.214 4.313 4.527 -0.000 0.000 0.301 78 F C 1.771 177.613 175.800 0.070 0.000 1.077 78 F CA 1.549 59.594 58.000 0.075 0.000 1.348 78 F CB -0.141 38.892 39.000 0.055 0.000 1.040 78 F HN 0.754 nan 8.300 nan 0.000 0.509 79 D N -1.142 119.276 120.400 0.031 0.000 2.324 79 D HA 0.147 4.787 4.640 -0.001 0.000 0.235 79 D C 1.848 178.120 176.300 -0.045 0.000 1.095 79 D CA 0.756 54.722 54.000 -0.056 0.000 0.871 79 D CB -0.639 40.191 40.800 0.050 0.000 0.906 79 D HN 0.386 nan 8.370 nan 0.000 0.522 80 G N 0.053 108.844 108.800 -0.015 0.000 2.199 80 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.254 80 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.254 80 G C 0.533 175.546 174.900 0.190 0.000 0.982 80 G CA 0.568 45.677 45.100 0.016 0.000 0.632 80 G HN 0.800 nan 8.290 nan 0.000 0.529 81 T N -1.768 112.906 114.554 0.201 0.000 2.899 81 T HA 0.617 4.966 4.350 -0.001 0.000 0.284 81 T C 0.311 175.152 174.700 0.235 0.000 1.004 81 T CA -0.033 62.193 62.100 0.211 0.000 1.043 81 T CB 2.135 71.074 68.868 0.118 0.000 1.013 81 T HN 0.621 nan 8.240 nan 0.000 0.518 82 R N 1.058 121.576 120.500 0.029 0.000 2.308 82 R HA 0.258 4.598 4.340 -0.001 0.000 0.305 82 R C 0.278 176.505 176.300 -0.121 0.000 1.053 82 R CA -0.766 55.123 56.100 -0.351 0.000 0.957 82 R CB 0.408 30.395 30.300 -0.521 0.000 1.022 82 R HN 0.924 nan 8.270 nan 0.000 0.461 83 W N 4.512 125.677 121.300 -0.224 0.000 2.501 83 W HA 0.287 4.946 4.660 -0.000 0.000 0.309 83 W C 0.254 176.687 176.519 -0.142 0.000 1.165 83 W CA 1.760 59.031 57.345 -0.122 0.000 1.381 83 W CB 0.302 29.718 29.460 -0.073 0.000 1.142 83 W HN 0.740 nan 8.180 nan 0.000 0.509 84 G N -0.960 107.760 108.800 -0.133 0.000 2.313 84 G HA2 0.275 4.234 3.960 -0.001 0.000 0.296 84 G HA3 0.275 4.234 3.960 -0.001 0.000 0.296 84 G C -1.062 173.802 174.900 -0.061 0.000 1.356 84 G CA -0.372 44.552 45.100 -0.295 0.000 0.833 84 G HN 0.112 nan 8.290 nan 0.000 0.552 85 T N -1.392 113.102 114.554 -0.099 0.000 2.913 85 T HA 0.534 4.883 4.350 -0.001 0.000 0.297 85 T C -0.144 174.495 174.700 -0.102 0.000 1.029 85 T CA -0.205 61.833 62.100 -0.104 0.000 1.104 85 T CB 1.001 69.807 68.868 -0.102 0.000 0.964 85 T HN 1.032 nan 8.240 nan 0.000 0.532 86 V N 4.817 124.521 119.914 -0.350 0.000 2.384 86 V HA 0.392 4.512 4.120 -0.001 0.000 0.287 86 V C -0.231 175.624 176.094 -0.397 0.000 1.020 86 V CA -0.851 61.184 62.300 -0.441 0.000 0.850 86 V CB 1.570 32.810 31.823 -0.971 0.000 0.987 86 V HN 0.981 nan 8.190 nan 0.000 0.436 87 D N 3.316 123.598 120.400 -0.197 0.000 2.392 87 D HA 0.240 4.879 4.640 -0.001 0.000 0.228 87 D C 0.665 176.908 176.300 -0.095 0.000 1.074 87 D CA -0.355 53.559 54.000 -0.143 0.000 0.838 87 D CB 1.598 42.349 40.800 -0.081 0.000 1.067 87 D HN 0.550 nan 8.370 nan 0.000 0.511 88 c N 2.421 120.965 118.600 -0.092 0.000 2.511 88 c HA -0.021 4.548 4.570 -0.001 0.000 0.277 88 c C 2.308 176.466 174.090 0.114 0.000 1.451 88 c CA 0.952 57.311 56.329 0.050 0.000 1.735 88 c CB -1.631 40.971 42.510 0.153 0.000 1.704 88 c HN 0.776 nan 8.230 nan 0.000 0.571 89 T N -2.214 112.365 114.554 0.042 0.000 3.054 89 T HA -0.064 4.286 4.350 -0.001 0.000 0.259 89 T C 1.406 176.139 174.700 0.056 0.000 1.092 89 T CA 1.683 63.830 62.100 0.079 0.000 1.121 89 T CB -0.406 68.493 68.868 0.051 0.000 0.912 89 T HN 0.570 nan 8.240 nan 0.000 0.489 90 T N -1.376 113.197 114.554 0.032 0.000 3.044 90 T HA 0.716 5.065 4.350 -0.001 0.000 0.260 90 T C 0.415 175.135 174.700 0.034 0.000 1.019 90 T CA -0.054 62.064 62.100 0.030 0.000 0.921 90 T CB 0.259 69.138 68.868 0.017 0.000 1.053 90 T HN 0.562 nan 8.240 nan 0.000 0.533 91 A N 0.738 123.582 122.820 0.039 0.000 2.423 91 A HA 0.894 5.214 4.320 -0.001 0.000 0.304 91 A C -0.255 177.375 177.584 0.077 0.000 1.104 91 A CA -0.790 51.272 52.037 0.041 0.000 0.757 91 A CB 1.253 20.256 19.000 0.005 0.000 1.313 91 A HN 0.609 nan 8.150 nan 0.000 0.423 92 A N 0.923 123.795 122.820 0.087 0.000 2.666 92 A HA 0.504 4.824 4.320 -0.001 0.000 0.312 92 A C 0.118 177.788 177.584 0.144 0.000 1.471 92 A CA -0.227 51.876 52.037 0.111 0.000 1.134 92 A CB -1.271 17.788 19.000 0.098 0.000 1.129 92 A HN 0.829 nan 8.150 nan 0.000 0.539 93 c N 1.363 120.071 118.600 0.179 0.000 2.520 93 c HA 0.617 5.186 4.570 -0.001 0.000 0.376 93 c C 0.618 174.812 174.090 0.173 0.000 1.268 93 c CA -0.311 56.151 56.329 0.222 0.000 2.414 93 c CB 0.498 43.214 42.510 0.343 0.000 2.521 93 c HN 0.879 nan 8.230 nan 0.000 0.618 94 Q N -0.004 119.885 119.800 0.148 0.000 2.456 94 Q HA 0.701 5.041 4.340 -0.001 0.000 0.284 94 Q C -1.709 174.323 176.000 0.055 0.000 1.061 94 Q CA -0.588 55.272 55.803 0.095 0.000 0.799 94 Q CB 2.387 31.188 28.738 0.105 0.000 1.445 94 Q HN 0.502 nan 8.270 nan 0.000 0.411 95 V N 0.625 120.551 119.914 0.020 0.000 2.588 95 V HA 0.913 5.032 4.120 -0.001 0.000 0.304 95 V C -0.162 175.910 176.094 -0.036 0.000 1.042 95 V CA -0.210 62.078 62.300 -0.019 0.000 0.877 95 V CB 1.676 33.489 31.823 -0.017 0.000 0.996 95 V HN 0.908 nan 8.190 nan 0.000 0.425 96 G N 3.724 112.479 108.800 -0.075 0.000 2.706 96 G HA2 0.754 4.713 3.960 -0.001 0.000 0.307 96 G HA3 0.754 4.713 3.960 -0.001 0.000 0.307 96 G C -2.208 172.628 174.900 -0.106 0.000 1.307 96 G CA -0.672 44.386 45.100 -0.070 0.000 0.790 96 G HN 0.502 nan 8.290 nan 0.000 0.503 97 L N 0.032 121.213 121.223 -0.070 0.000 2.370 97 L HA 0.844 5.184 4.340 -0.001 0.000 0.266 97 L C 0.041 176.944 176.870 0.056 0.000 1.002 97 L CA -0.766 54.053 54.840 -0.034 0.000 0.818 97 L CB 2.337 44.354 42.059 -0.069 0.000 1.325 97 L HN 0.562 nan 8.230 nan 0.000 0.418 98 S N 0.229 116.006 115.700 0.129 0.000 2.566 98 S HA 0.571 5.041 4.470 -0.001 0.000 0.273 98 S C -1.408 173.224 174.600 0.054 0.000 1.157 98 S CA -0.834 57.433 58.200 0.112 0.000 0.938 98 S CB 0.931 64.124 63.200 -0.011 0.000 1.087 98 S HN 0.742 nan 8.310 nan 0.000 0.474 99 D N 3.000 123.339 120.400 -0.102 0.000 2.478 99 D HA 0.529 5.169 4.640 -0.001 0.000 0.269 99 D C 1.428 177.639 176.300 -0.148 0.000 1.232 99 D CA -0.102 53.677 54.000 -0.368 0.000 1.059 99 D CB 0.055 40.524 40.800 -0.551 0.000 1.104 99 D HN 0.465 nan 8.370 nan 0.000 0.566 100 A N -0.651 122.094 122.820 -0.125 0.000 2.019 100 A HA 0.119 4.438 4.320 -0.001 0.000 0.219 100 A C 2.017 179.592 177.584 -0.015 0.000 1.164 100 A CA 1.800 53.828 52.037 -0.015 0.000 0.644 100 A CB -1.123 17.873 19.000 -0.006 0.000 0.805 100 A HN 0.654 nan 8.150 nan 0.000 0.449 101 A N -2.030 120.755 122.820 -0.059 0.000 2.251 101 A HA 0.430 4.750 4.320 -0.001 0.000 0.209 101 A C 1.687 179.207 177.584 -0.107 0.000 1.187 101 A CA 1.140 53.136 52.037 -0.067 0.000 0.823 101 A CB -0.697 18.276 19.000 -0.046 0.000 0.846 101 A HN 1.795 nan 8.150 nan 0.000 0.486 102 G N -0.852 107.881 108.800 -0.111 0.000 2.159 102 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.227 102 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.227 102 G C -0.241 174.643 174.900 -0.026 0.000 0.986 102 G CA 0.039 45.074 45.100 -0.109 0.000 0.651 102 G HN 0.455 nan 8.290 nan 0.000 0.523 103 N N 0.784 119.483 118.700 -0.002 0.000 2.487 103 N HA 0.748 5.487 4.740 -0.001 0.000 0.292 103 N C 0.592 176.189 175.510 0.144 0.000 1.108 103 N CA 0.838 53.919 53.050 0.052 0.000 0.956 103 N CB 1.706 40.219 38.487 0.045 0.000 1.176 103 N HN 1.185 nan 8.380 nan 0.000 0.484 104 G N 0.197 109.077 108.800 0.134 0.000 2.324 104 G HA2 0.239 4.198 3.960 -0.001 0.000 0.293 104 G HA3 0.239 4.198 3.960 -0.001 0.000 0.293 104 G C -3.118 171.812 174.900 0.050 0.000 1.297 104 G CA -0.803 44.384 45.100 0.145 0.000 0.853 104 G HN 0.381 nan 8.290 nan 0.000 0.535 105 P HA 0.358 nan 4.420 nan 0.000 0.271 105 P C -0.191 177.118 177.300 0.015 0.000 1.233 105 P CA -0.223 62.870 63.100 -0.012 0.000 0.789 105 P CB 0.538 32.210 31.700 -0.046 0.000 0.951 106 E N 0.127 120.338 120.200 0.017 0.000 2.392 106 E HA 0.313 4.662 4.350 -0.001 0.000 0.264 106 E C 0.482 177.107 176.600 0.042 0.000 1.024 106 E CA -0.121 56.303 56.400 0.039 0.000 0.903 106 E CB -0.025 29.690 29.700 0.024 0.000 0.963 106 E HN 0.548 nan 8.360 nan 0.000 0.432 107 G N 2.035 110.883 108.800 0.080 0.000 2.559 107 G HA2 0.251 4.211 3.960 -0.001 0.000 0.235 107 G HA3 0.251 4.211 3.960 -0.001 0.000 0.235 107 G C -0.720 174.209 174.900 0.050 0.000 1.266 107 G CA -0.543 44.598 45.100 0.068 0.000 0.847 107 G HN 0.419 nan 8.290 nan 0.000 0.583 108 V N 1.713 121.644 119.914 0.028 0.000 2.398 108 V HA 0.554 4.674 4.120 -0.001 0.000 0.286 108 V C 0.875 176.986 176.094 0.028 0.000 1.026 108 V CA -0.673 61.637 62.300 0.017 0.000 0.868 108 V CB 1.060 32.879 31.823 -0.006 0.000 0.982 108 V HN 1.094 nan 8.190 nan 0.000 0.443 109 A N 6.711 129.550 122.820 0.032 0.000 2.498 109 A HA 0.639 4.958 4.320 -0.001 0.000 0.239 109 A C -0.153 177.438 177.584 0.012 0.000 1.068 109 A CA 0.079 52.139 52.037 0.040 0.000 0.766 109 A CB -0.092 18.931 19.000 0.037 0.000 1.003 109 A HN 0.980 nan 8.150 nan 0.000 0.497 110 I N -0.568 120.012 120.570 0.017 0.000 2.934 110 I HA 0.859 5.029 4.170 -0.001 0.000 0.306 110 I C -0.200 175.887 176.117 -0.051 0.000 1.110 110 I CA -0.667 60.601 61.300 -0.054 0.000 1.019 110 I CB 2.604 40.548 38.000 -0.094 0.000 1.227 110 I HN 0.621 nan 8.210 nan 0.000 0.434 111 S N 2.284 117.882 115.700 -0.170 0.000 2.564 111 S HA 0.723 5.193 4.470 -0.001 0.000 0.274 111 S C -1.148 173.268 174.600 -0.307 0.000 1.124 111 S CA -0.677 57.469 58.200 -0.090 0.000 0.869 111 S CB 1.453 64.653 63.200 -0.001 0.000 1.105 111 S HN 0.520 nan 8.310 nan 0.000 0.472 112 F N 1.959 121.933 119.950 0.040 0.000 2.440 112 F HA 0.484 5.011 4.527 -0.001 0.000 0.328 112 F C 1.283 177.101 175.800 0.030 0.000 1.070 112 F CA -0.713 57.310 58.000 0.038 0.000 1.011 112 F CB 1.172 40.200 39.000 0.046 0.000 1.226 112 F HN 0.824 nan 8.300 nan 0.000 0.491 113 N N 0.000 118.809 118.700 0.182 0.000 1.763 113 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 113 N CA 0.000 53.119 53.050 0.116 0.000 0.885 113 N CB 0.000 38.540 38.487 0.088 0.000 1.341 113 N HN 0.000 nan 8.380 nan 0.000 0.667