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 1wn3_1_E DATA FIRST_RESID 3 DATA SEQUENCE DPFMEALGLK VLHLAPGEAV VAGEVRADHL NLHGTAHGGF LYALADSAFA DATA SEQUENCE LASNTRGPAV ALSCRMDYFR PLGAGARVEA RAVEVNLSRR TATYRVEVVS DATA SEQUENCE EGKLVALFTG TVFRL 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.338 176.300 0.063 0.000 2.045 3 D CA 0.000 54.022 54.000 0.037 0.000 0.868 3 D CB 0.000 40.819 40.800 0.031 0.000 0.688 4 P HA -0.116 nan 4.420 nan 0.000 0.214 4 P C 1.474 178.872 177.300 0.164 0.000 1.163 4 P CA 0.715 63.876 63.100 0.102 0.000 0.889 4 P CB 0.056 31.814 31.700 0.096 0.000 0.790 5 F N -0.705 119.255 119.950 0.017 0.000 2.134 5 F HA -0.140 4.387 4.527 0.000 0.000 0.299 5 F C 2.295 178.114 175.800 0.032 0.000 1.097 5 F CA 1.418 59.435 58.000 0.028 0.000 1.264 5 F CB -0.869 38.146 39.000 0.026 0.000 1.001 5 F HN -0.196 nan 8.300 nan 0.000 0.479 6 M N -0.290 119.330 119.600 0.034 0.000 2.108 6 M HA -0.253 4.227 4.480 0.000 0.000 0.261 6 M C 2.104 178.366 176.300 -0.064 0.000 1.066 6 M CA 1.945 57.204 55.300 -0.068 0.000 1.107 6 M CB -0.533 32.055 32.600 -0.020 0.000 1.356 6 M HN 0.156 nan 8.290 nan 0.000 0.406 7 E N 0.065 120.257 120.200 -0.014 0.000 2.077 7 E HA -0.163 4.187 4.350 0.000 0.000 0.193 7 E C 2.046 178.641 176.600 -0.007 0.000 0.989 7 E CA 1.224 57.623 56.400 -0.001 0.000 0.800 7 E CB -0.138 29.573 29.700 0.018 0.000 0.746 7 E HN 0.518 nan 8.360 nan 0.000 0.452 8 A N 1.031 123.840 122.820 -0.019 0.000 1.933 8 A HA -0.124 4.196 4.320 0.000 0.000 0.218 8 A C 2.090 179.656 177.584 -0.031 0.000 1.175 8 A CA 0.954 52.983 52.037 -0.013 0.000 0.628 8 A CB -0.464 18.552 19.000 0.026 0.000 0.814 8 A HN 0.143 nan 8.150 nan 0.000 0.444 9 L N -1.208 119.943 121.223 -0.121 0.000 2.552 9 L HA 0.132 4.472 4.340 0.000 0.000 0.227 9 L C 1.673 178.637 176.870 0.157 0.000 1.146 9 L CA 0.542 55.387 54.840 0.009 0.000 0.858 9 L CB -0.355 41.590 42.059 -0.190 0.000 0.969 9 L HN 0.588 nan 8.230 nan 0.000 0.451 10 G N 0.542 109.382 108.800 0.066 0.000 2.147 10 G HA2 -0.261 3.700 3.960 0.000 0.000 0.244 10 G HA3 -0.261 3.700 3.960 0.000 0.000 0.244 10 G C 0.178 175.121 174.900 0.072 0.000 1.005 10 G CA -0.221 44.924 45.100 0.075 0.000 0.713 10 G HN 0.221 nan 8.290 nan 0.000 0.515 11 L N -0.110 121.135 121.223 0.035 0.000 2.417 11 L HA 0.534 4.874 4.340 0.000 0.000 0.268 11 L C 0.408 177.279 176.870 0.002 0.000 1.158 11 L CA -0.329 54.518 54.840 0.012 0.000 0.819 11 L CB 0.801 42.831 42.059 -0.048 0.000 1.112 11 L HN -0.066 nan 8.230 nan 0.000 0.458 12 K N 2.075 122.477 120.400 0.003 0.000 2.316 12 K HA 0.479 4.799 4.320 0.000 0.000 0.251 12 K C -1.021 175.575 176.600 -0.007 0.000 0.934 12 K CA -0.783 55.505 56.287 0.001 0.000 0.802 12 K CB 2.611 35.119 32.500 0.012 0.000 1.171 12 K HN 0.204 nan 8.250 nan 0.000 0.426 13 V N 4.598 124.506 119.914 -0.010 0.000 2.385 13 V HA 0.164 4.284 4.120 0.000 0.000 0.269 13 V C 1.475 177.573 176.094 0.007 0.000 1.043 13 V CA -0.201 62.091 62.300 -0.013 0.000 0.906 13 V CB 0.477 32.283 31.823 -0.028 0.000 0.995 13 V HN 0.624 nan 8.190 nan 0.000 0.467 14 L N 3.379 124.618 121.223 0.027 0.000 2.408 14 L HA 0.312 4.652 4.340 0.000 0.000 0.215 14 L C 0.593 177.535 176.870 0.118 0.000 1.081 14 L CA 0.491 55.364 54.840 0.056 0.000 0.840 14 L CB 0.039 42.130 42.059 0.052 0.000 1.002 14 L HN 0.783 nan 8.230 nan 0.000 0.468 15 H N -0.477 118.585 119.070 -0.012 0.000 3.085 15 H HA 0.620 5.176 4.556 0.000 0.000 0.356 15 H C -1.843 173.477 175.328 -0.013 0.000 1.178 15 H CA -0.839 55.203 56.048 -0.009 0.000 1.214 15 H CB 1.830 31.590 29.762 -0.004 0.000 1.881 15 H HN -0.166 nan 8.280 nan 0.000 0.538 16 L N 3.915 124.700 121.223 -0.729 0.000 2.505 16 L HA 0.891 5.231 4.340 0.000 0.000 0.266 16 L C -1.553 174.991 176.870 -0.544 0.000 0.954 16 L CA 0.324 54.854 54.840 -0.516 0.000 0.852 16 L CB 1.551 43.471 42.059 -0.232 0.000 1.282 16 L HN 0.955 nan 8.230 nan 0.000 0.403 17 A N 4.384 126.980 122.820 -0.372 0.000 2.581 17 A HA 0.909 5.229 4.320 0.000 0.000 0.290 17 A C -2.991 174.560 177.584 -0.055 0.000 1.119 17 A CA -1.390 50.551 52.037 -0.161 0.000 0.670 17 A CB 1.266 20.235 19.000 -0.051 0.000 1.280 17 A HN 0.456 nan 8.150 nan 0.000 0.425 18 P HA 0.273 nan 4.420 nan 0.000 0.258 18 P C 0.915 178.250 177.300 0.058 0.000 1.187 18 P CA 2.392 65.503 63.100 0.018 0.000 0.767 18 P CB 0.297 32.010 31.700 0.021 0.000 0.770 19 G N 2.377 111.231 108.800 0.090 0.000 2.168 19 G HA2 -0.236 3.724 3.960 0.000 0.000 0.257 19 G HA3 -0.236 3.724 3.960 0.000 0.000 0.257 19 G C -0.163 174.875 174.900 0.231 0.000 0.997 19 G CA 0.463 45.686 45.100 0.206 0.000 0.708 19 G HN 0.676 nan 8.290 nan 0.000 0.520 20 E N -1.921 118.351 120.200 0.119 0.000 2.407 20 E HA 0.804 5.154 4.350 0.000 0.000 0.279 20 E C -0.603 176.011 176.600 0.023 0.000 1.012 20 E CA -0.744 55.728 56.400 0.120 0.000 0.800 20 E CB 1.531 31.330 29.700 0.165 0.000 1.276 20 E HN 1.574 nan 8.360 nan 0.000 0.452 21 A N 0.932 123.784 122.820 0.054 0.000 2.605 21 A HA 0.607 4.927 4.320 0.000 0.000 0.294 21 A C -1.691 175.929 177.584 0.059 0.000 1.062 21 A CA -0.689 51.348 52.037 0.000 0.000 0.682 21 A CB 1.944 20.899 19.000 -0.074 0.000 1.278 21 A HN 0.401 nan 8.150 nan 0.000 0.410 22 V N 1.183 121.138 119.914 0.068 0.000 2.531 22 V HA 0.614 4.734 4.120 0.000 0.000 0.301 22 V C -0.650 175.450 176.094 0.010 0.000 1.034 22 V CA -0.531 61.803 62.300 0.055 0.000 0.865 22 V CB 1.568 33.452 31.823 0.103 0.000 0.995 22 V HN 0.802 nan 8.190 nan 0.000 0.424 23 V N 3.600 123.498 119.914 -0.027 0.000 2.604 23 V HA 0.919 5.039 4.120 0.000 0.000 0.305 23 V C 0.185 176.257 176.094 -0.036 0.000 1.043 23 V CA -0.409 61.864 62.300 -0.044 0.000 0.888 23 V CB 1.914 33.684 31.823 -0.087 0.000 0.995 23 V HN 1.019 nan 8.190 nan 0.000 0.429 24 A N 2.831 125.642 122.820 -0.015 0.000 2.380 24 A HA 1.049 5.369 4.320 0.000 0.000 0.315 24 A C -0.019 177.582 177.584 0.029 0.000 1.101 24 A CA -0.045 51.996 52.037 0.007 0.000 0.771 24 A CB 2.049 21.062 19.000 0.022 0.000 1.287 24 A HN 1.331 nan 8.150 nan 0.000 0.436 25 G N -0.511 108.333 108.800 0.073 0.000 2.645 25 G HA2 0.562 4.522 3.960 0.000 0.000 0.292 25 G HA3 0.562 4.522 3.960 0.000 0.000 0.292 25 G C -1.648 173.369 174.900 0.194 0.000 1.415 25 G CA -0.357 44.835 45.100 0.154 0.000 0.785 25 G HN 0.844 nan 8.290 nan 0.000 0.483 26 E N -0.519 119.818 120.200 0.227 0.000 2.266 26 E HA 0.519 4.869 4.350 0.000 0.000 0.268 26 E C -0.928 175.764 176.600 0.153 0.000 0.879 26 E CA -0.727 55.767 56.400 0.158 0.000 0.762 26 E CB 2.463 32.210 29.700 0.077 0.000 1.199 26 E HN 0.220 nan 8.360 nan 0.000 0.422 27 V N 5.403 125.371 119.914 0.090 0.000 2.364 27 V HA 0.174 4.294 4.120 0.000 0.000 0.252 27 V C 0.543 176.573 176.094 -0.108 0.000 1.075 27 V CA 0.119 62.397 62.300 -0.036 0.000 1.033 27 V CB -0.336 31.502 31.823 0.024 0.000 1.116 27 V HN 0.601 nan 8.190 nan 0.000 0.488 28 R N 3.217 123.550 120.500 -0.278 0.000 2.583 28 R HA 0.503 4.843 4.340 0.000 0.000 0.268 28 R C 1.629 177.726 176.300 -0.338 0.000 1.101 28 R CA -0.034 55.832 56.100 -0.390 0.000 1.180 28 R CB 0.510 30.436 30.300 -0.625 0.000 1.128 28 R HN 0.620 nan 8.270 nan 0.000 0.568 29 A N 1.304 123.981 122.820 -0.238 0.000 1.978 29 A HA -0.186 4.134 4.320 0.000 0.000 0.220 29 A C 1.397 178.883 177.584 -0.164 0.000 1.170 29 A CA 1.963 53.908 52.037 -0.154 0.000 0.636 29 A CB -0.540 18.395 19.000 -0.110 0.000 0.810 29 A HN 0.894 nan 8.150 nan 0.000 0.448 30 D N -1.563 118.679 120.400 -0.263 0.000 2.363 30 D HA -0.098 4.542 4.640 0.000 0.000 0.226 30 D C 0.805 177.036 176.300 -0.115 0.000 1.020 30 D CA 0.686 54.572 54.000 -0.190 0.000 0.892 30 D CB -0.662 40.020 40.800 -0.197 0.000 0.900 30 D HN 0.772 nan 8.370 nan 0.000 0.531 31 H N -0.368 118.582 119.070 -0.200 0.000 2.652 31 H HA 0.299 4.855 4.556 0.000 0.000 0.274 31 H C 0.530 175.804 175.328 -0.090 0.000 1.021 31 H CA -0.567 55.314 56.048 -0.278 0.000 1.187 31 H CB 0.895 30.175 29.762 -0.803 0.000 1.505 31 H HN -0.023 nan 8.280 nan 0.000 0.530 32 L N 1.868 123.127 121.223 0.060 0.000 2.439 32 L HA 0.131 4.471 4.340 0.000 0.000 0.261 32 L C 0.454 177.408 176.870 0.140 0.000 1.153 32 L CA -0.812 54.080 54.840 0.086 0.000 0.808 32 L CB 0.626 42.704 42.059 0.031 0.000 1.126 32 L HN 0.353 nan 8.230 nan 0.000 0.460 33 N N 0.748 119.520 118.700 0.119 0.000 2.566 33 N HA 0.287 5.027 4.740 0.000 0.000 0.299 33 N C 0.418 175.921 175.510 -0.011 0.000 1.277 33 N CA -0.746 52.355 53.050 0.085 0.000 0.965 33 N CB 0.183 38.636 38.487 -0.057 0.000 1.142 33 N HN 0.315 nan 8.380 nan 0.000 0.596 34 L N -1.199 119.948 121.223 -0.128 0.000 2.353 34 L HA -0.017 4.323 4.340 0.000 0.000 0.220 34 L C 1.490 178.221 176.870 -0.232 0.000 1.133 34 L CA 1.300 56.016 54.840 -0.207 0.000 0.798 34 L CB -1.230 40.642 42.059 -0.312 0.000 0.922 34 L HN 0.571 nan 8.230 nan 0.000 0.445 35 H N -0.147 118.915 119.070 -0.013 0.000 2.539 35 H HA 0.331 4.887 4.556 0.000 0.000 0.269 35 H C 1.728 177.052 175.328 -0.006 0.000 0.980 35 H CA 0.573 56.612 56.048 -0.015 0.000 1.152 35 H CB 0.404 30.148 29.762 -0.030 0.000 1.407 35 H HN 0.356 nan 8.280 nan 0.000 0.564 36 G N 1.701 110.552 108.800 0.085 0.000 2.143 36 G HA2 -0.285 3.675 3.960 0.000 0.000 0.249 36 G HA3 -0.285 3.675 3.960 0.000 0.000 0.249 36 G C 0.590 175.526 174.900 0.059 0.000 0.981 36 G CA 0.641 45.775 45.100 0.057 0.000 0.665 36 G HN 0.595 nan 8.290 nan 0.000 0.528 37 T N -2.249 112.350 114.554 0.076 0.000 2.942 37 T HA 0.848 5.198 4.350 0.000 0.000 0.289 37 T C 0.550 175.299 174.700 0.083 0.000 1.044 37 T CA 0.274 62.415 62.100 0.069 0.000 1.023 37 T CB 1.983 70.886 68.868 0.060 0.000 1.123 37 T HN 1.813 nan 8.240 nan 0.000 0.512 38 A N 2.075 124.957 122.820 0.103 0.000 2.567 38 A HA 0.146 4.466 4.320 0.000 0.000 0.240 38 A C 0.597 178.292 177.584 0.187 0.000 1.053 38 A CA -0.041 52.095 52.037 0.165 0.000 0.755 38 A CB -0.721 18.420 19.000 0.235 0.000 0.978 38 A HN 0.939 nan 8.150 nan 0.000 0.507 39 H N 2.259 121.415 119.070 0.144 0.000 2.848 39 H HA 0.107 4.663 4.556 0.000 0.000 0.341 39 H C 1.611 177.033 175.328 0.156 0.000 1.060 39 H CA 1.059 57.182 56.048 0.125 0.000 1.444 39 H CB 1.035 30.880 29.762 0.137 0.000 1.446 39 H HN 0.691 nan 8.280 nan 0.000 0.583 40 G N 3.228 111.990 108.800 -0.063 0.000 2.450 40 G HA2 -0.268 3.692 3.960 0.000 0.000 0.220 40 G HA3 -0.268 3.692 3.960 0.000 0.000 0.220 40 G C 1.628 176.790 174.900 0.437 0.000 1.130 40 G CA 0.605 45.733 45.100 0.047 0.000 0.760 40 G HN 0.710 nan 8.290 nan 0.000 0.557 41 G N 0.117 109.343 108.800 0.710 0.000 2.421 41 G HA2 -0.100 3.860 3.960 0.000 0.000 0.217 41 G HA3 -0.100 3.860 3.960 0.000 0.000 0.217 41 G C 1.530 176.662 174.900 0.387 0.000 1.143 41 G CA 0.804 46.191 45.100 0.477 0.000 0.784 41 G HN 0.386 nan 8.290 nan 0.000 0.541 42 F N 1.274 121.363 119.950 0.232 0.000 2.128 42 F HA 0.131 4.658 4.527 0.000 0.000 0.295 42 F C 2.375 178.223 175.800 0.080 0.000 1.100 42 F CA 0.908 58.934 58.000 0.043 0.000 1.260 42 F CB -0.269 38.684 39.000 -0.078 0.000 1.009 42 F HN 0.022 nan 8.300 nan 0.000 0.476 43 L N -0.783 120.481 121.223 0.068 0.000 2.042 43 L HA -0.261 4.079 4.340 0.000 0.000 0.210 43 L C 2.424 179.277 176.870 -0.029 0.000 1.076 43 L CA 1.852 56.679 54.840 -0.022 0.000 0.749 43 L CB -1.092 41.125 42.059 0.263 0.000 0.893 43 L HN 0.285 nan 8.230 nan 0.000 0.432 44 Y N 0.640 120.970 120.300 0.050 0.000 2.200 44 Y HA -0.215 4.335 4.550 0.000 0.000 0.290 44 Y C 2.513 178.400 175.900 -0.022 0.000 1.137 44 Y CA 1.190 59.333 58.100 0.072 0.000 1.163 44 Y CB -0.241 38.335 38.460 0.194 0.000 0.988 44 Y HN 0.086 nan 8.280 nan 0.000 0.518 45 A N 0.331 123.253 122.820 0.171 0.000 1.908 45 A HA -0.216 4.104 4.320 0.000 0.000 0.218 45 A C 2.179 179.638 177.584 -0.208 0.000 1.181 45 A CA 1.845 53.933 52.037 0.085 0.000 0.627 45 A CB -1.284 17.801 19.000 0.141 0.000 0.818 45 A HN 0.577 nan 8.150 nan 0.000 0.445 46 L N -0.167 120.805 121.223 -0.419 0.000 1.989 46 L HA -0.087 4.253 4.340 0.000 0.000 0.211 46 L C 2.662 179.298 176.870 -0.392 0.000 1.071 46 L CA 2.502 57.077 54.840 -0.442 0.000 0.749 46 L CB -0.997 40.721 42.059 -0.567 0.000 0.890 46 L HN 0.334 nan 8.230 nan 0.000 0.431 47 A N -0.772 121.758 122.820 -0.483 0.000 1.877 47 A HA -0.297 4.023 4.320 0.000 0.000 0.216 47 A C 2.120 179.125 177.584 -0.964 0.000 1.186 47 A CA 1.958 53.569 52.037 -0.711 0.000 0.620 47 A CB -1.210 17.296 19.000 -0.824 0.000 0.822 47 A HN 0.616 nan 8.150 nan 0.000 0.443 48 D N -0.548 119.291 120.400 -0.936 0.000 2.149 48 D HA -0.109 4.531 4.640 0.000 0.000 0.198 48 D C 2.103 178.289 176.300 -0.190 0.000 0.990 48 D CA 1.666 55.333 54.000 -0.555 0.000 0.839 48 D CB -0.013 40.625 40.800 -0.270 0.000 0.948 48 D HN 0.368 nan 8.370 nan 0.000 0.460 49 S N -0.447 115.132 115.700 -0.201 0.000 2.355 49 S HA -0.111 4.359 4.470 0.000 0.000 0.222 49 S C 2.121 176.627 174.600 -0.156 0.000 1.031 49 S CA 1.050 59.173 58.200 -0.128 0.000 0.993 49 S CB -0.517 62.612 63.200 -0.118 0.000 0.859 49 S HN 0.466 nan 8.310 nan 0.000 0.453 50 A N 1.255 123.958 122.820 -0.194 0.000 1.908 50 A HA -0.103 4.217 4.320 0.000 0.000 0.218 50 A C 1.906 179.402 177.584 -0.147 0.000 1.181 50 A CA 1.581 53.524 52.037 -0.158 0.000 0.627 50 A CB -0.886 18.018 19.000 -0.159 0.000 0.818 50 A HN 0.498 nan 8.150 nan 0.000 0.445 51 F N 1.260 120.985 119.950 -0.375 0.000 2.095 51 F HA -0.096 4.431 4.527 0.000 0.000 0.298 51 F C 2.469 178.064 175.800 -0.341 0.000 1.104 51 F CA 1.179 58.964 58.000 -0.358 0.000 1.232 51 F CB -0.832 37.939 39.000 -0.380 0.000 0.987 51 F HN 0.248 nan 8.300 nan 0.000 0.475 52 A N 0.996 123.564 122.820 -0.420 0.000 1.883 52 A HA -0.147 4.173 4.320 0.000 0.000 0.217 52 A C 2.401 179.766 177.584 -0.365 0.000 1.186 52 A CA 1.988 53.749 52.037 -0.460 0.000 0.624 52 A CB -1.290 17.578 19.000 -0.221 0.000 0.822 52 A HN 0.519 nan 8.150 nan 0.000 0.444 53 L N -0.916 120.154 121.223 -0.255 0.000 2.017 53 L HA -0.191 4.149 4.340 0.000 0.000 0.208 53 L C 3.130 179.864 176.870 -0.225 0.000 1.073 53 L CA 1.120 55.841 54.840 -0.198 0.000 0.745 53 L CB -0.625 41.348 42.059 -0.143 0.000 0.894 53 L HN 0.449 nan 8.230 nan 0.000 0.432 54 A N 0.289 122.947 122.820 -0.270 0.000 1.902 54 A HA -0.215 4.105 4.320 0.000 0.000 0.217 54 A C 2.533 179.897 177.584 -0.366 0.000 1.181 54 A CA 2.074 53.964 52.037 -0.246 0.000 0.623 54 A CB -0.717 18.177 19.000 -0.176 0.000 0.818 54 A HN 0.527 nan 8.150 nan 0.000 0.443 55 S N 0.122 115.376 115.700 -0.744 0.000 2.402 55 S HA -0.112 4.358 4.470 0.000 0.000 0.229 55 S C 1.473 175.922 174.600 -0.252 0.000 1.021 55 S CA 1.144 58.961 58.200 -0.639 0.000 0.974 55 S CB -0.646 62.030 63.200 -0.874 0.000 0.800 55 S HN 0.615 nan 8.310 nan 0.000 0.484 56 N N 1.717 120.265 118.700 -0.253 0.000 2.521 56 N HA -0.007 4.733 4.740 0.000 0.000 0.188 56 N C 1.352 176.806 175.510 -0.093 0.000 1.146 56 N CA 1.282 54.244 53.050 -0.146 0.000 0.893 56 N CB -0.159 38.241 38.487 -0.146 0.000 0.975 56 N HN 0.808 nan 8.380 nan 0.000 0.451 57 T N -1.693 112.809 114.554 -0.086 0.000 3.085 57 T HA 0.097 4.447 4.350 0.000 0.000 0.263 57 T C 1.573 176.260 174.700 -0.021 0.000 1.127 57 T CA 0.373 62.442 62.100 -0.051 0.000 1.103 57 T CB 0.161 69.003 68.868 -0.044 0.000 0.921 57 T HN -0.030 nan 8.240 nan 0.000 0.510 58 R N 1.465 121.960 120.500 -0.008 0.000 2.317 58 R HA 0.480 4.820 4.340 0.000 0.000 0.208 58 R C 1.305 177.603 176.300 -0.003 0.000 0.914 58 R CA 0.532 56.639 56.100 0.012 0.000 1.060 58 R CB -0.145 30.184 30.300 0.048 0.000 1.015 58 R HN 0.635 nan 8.270 nan 0.000 0.498 59 G N 1.622 110.411 108.800 -0.018 0.000 2.381 59 G HA2 -0.117 3.843 3.960 0.000 0.000 0.672 59 G HA3 -0.117 3.843 3.960 0.000 0.000 0.672 59 G C -2.923 171.964 174.900 -0.022 0.000 1.324 59 G CA -1.234 43.856 45.100 -0.016 0.000 0.975 59 G HN -0.122 nan 8.290 nan 0.000 0.593 60 P HA 0.407 nan 4.420 nan 0.000 0.260 60 P C -0.100 177.203 177.300 0.006 0.000 1.185 60 P CA 1.223 64.319 63.100 -0.008 0.000 0.763 60 P CB 0.922 32.626 31.700 0.008 0.000 0.776 61 A N 3.529 126.340 122.820 -0.016 0.000 2.520 61 A HA 0.629 4.949 4.320 0.000 0.000 0.298 61 A C -0.586 176.989 177.584 -0.016 0.000 1.051 61 A CA -0.617 51.423 52.037 0.006 0.000 0.690 61 A CB 1.862 20.839 19.000 -0.040 0.000 1.281 61 A HN 0.388 nan 8.150 nan 0.000 0.402 62 V N -0.469 119.483 119.914 0.063 0.000 2.680 62 V HA 0.919 5.039 4.120 0.000 0.000 0.309 62 V C 0.465 176.622 176.094 0.106 0.000 1.052 62 V CA -0.487 61.841 62.300 0.048 0.000 0.908 62 V CB 1.094 32.947 31.823 0.051 0.000 1.001 62 V HN 2.046 nan 8.190 nan 0.000 0.431 63 A N 2.994 125.886 122.820 0.121 0.000 2.511 63 A HA 0.567 4.887 4.320 0.000 0.000 0.242 63 A C 0.445 178.167 177.584 0.230 0.000 1.069 63 A CA 0.078 52.286 52.037 0.284 0.000 0.763 63 A CB 0.364 19.617 19.000 0.421 0.000 1.001 63 A HN 0.990 nan 8.150 nan 0.000 0.498 64 L N 1.638 123.014 121.223 0.254 0.000 2.541 64 L HA 0.315 4.655 4.340 0.000 0.000 0.187 64 L C 1.075 178.023 176.870 0.131 0.000 1.098 64 L CA 1.692 56.637 54.840 0.175 0.000 0.846 64 L CB -0.112 42.065 42.059 0.197 0.000 1.151 64 L HN 0.700 nan 8.230 nan 0.000 0.492 65 S N -1.192 114.581 115.700 0.122 0.000 2.614 65 S HA 0.611 5.081 4.470 0.000 0.000 0.288 65 S C -1.272 173.294 174.600 -0.056 0.000 1.137 65 S CA -0.654 57.569 58.200 0.038 0.000 0.992 65 S CB 0.803 64.015 63.200 0.019 0.000 1.026 65 S HN 0.171 nan 8.310 nan 0.000 0.486 66 C N 3.986 123.213 119.300 -0.121 0.000 2.563 66 C HA 0.754 5.214 4.460 0.000 0.000 0.314 66 C C -0.162 174.619 174.990 -0.348 0.000 1.199 66 C CA -0.920 57.857 59.018 -0.401 0.000 1.564 66 C CB 1.450 28.964 27.740 -0.376 0.000 2.173 66 C HN 0.976 nan 8.230 nan 0.000 0.485 67 R N 2.034 122.204 120.500 -0.550 0.000 2.670 67 R HA 0.813 5.153 4.340 0.000 0.000 0.289 67 R C -1.433 174.618 176.300 -0.416 0.000 0.965 67 R CA -0.559 55.335 56.100 -0.342 0.000 0.899 67 R CB 1.557 31.710 30.300 -0.246 0.000 1.173 67 R HN 0.749 nan 8.270 nan 0.000 0.456 68 M N 3.283 122.744 119.600 -0.232 0.000 2.204 68 M HA 0.363 4.843 4.480 0.000 0.000 0.293 68 M C -1.981 174.069 176.300 -0.417 0.000 0.994 68 M CA -0.288 54.837 55.300 -0.292 0.000 0.925 68 M CB 1.894 34.413 32.600 -0.135 0.000 1.577 68 M HN 0.470 nan 8.290 nan 0.000 0.439 69 D N 4.771 124.871 120.400 -0.499 0.000 2.381 69 D HA 0.257 4.897 4.640 0.000 0.000 0.235 69 D C -1.406 174.342 176.300 -0.919 0.000 1.068 69 D CA 0.119 53.817 54.000 -0.504 0.000 0.832 69 D CB 0.879 41.511 40.800 -0.280 0.000 1.101 69 D HN 0.519 nan 8.370 nan 0.000 0.515 70 Y N 1.565 121.605 120.300 -0.432 0.000 2.327 70 Y HA 0.167 4.717 4.550 0.000 0.000 0.336 70 Y C 0.820 176.533 175.900 -0.313 0.000 1.035 70 Y CA -0.625 57.243 58.100 -0.388 0.000 1.165 70 Y CB 0.592 38.975 38.460 -0.128 0.000 1.181 70 Y HN 0.302 nan 8.280 nan 0.000 0.494 71 F N 0.425 120.475 119.950 0.166 0.000 2.553 71 F HA 0.359 4.886 4.527 0.000 0.000 0.282 71 F C 0.541 176.397 175.800 0.094 0.000 1.089 71 F CA -0.442 57.619 58.000 0.103 0.000 1.411 71 F CB 0.197 39.235 39.000 0.064 0.000 1.125 71 F HN 0.196 nan 8.300 nan 0.000 0.610 72 R N 0.288 120.942 120.500 0.256 0.000 2.771 72 R HA 0.459 4.800 4.340 0.000 0.000 0.274 72 R C -2.744 173.635 176.300 0.132 0.000 0.987 72 R CA -1.764 54.438 56.100 0.170 0.000 0.908 72 R CB 1.877 32.272 30.300 0.158 0.000 1.213 72 R HN -0.188 nan 8.270 nan 0.000 0.468 73 P HA 0.392 nan 4.420 nan 0.000 0.287 73 P C -1.063 176.286 177.300 0.083 0.000 1.270 73 P CA -0.507 62.636 63.100 0.073 0.000 0.844 73 P CB 1.361 33.083 31.700 0.037 0.000 1.068 74 L N 0.821 122.099 121.223 0.092 0.000 2.381 74 L HA 0.623 4.963 4.340 0.000 0.000 0.268 74 L C 0.868 177.784 176.870 0.077 0.000 0.997 74 L CA -0.761 54.134 54.840 0.093 0.000 0.818 74 L CB 2.258 44.392 42.059 0.125 0.000 1.310 74 L HN 0.507 nan 8.230 nan 0.000 0.416 75 G N 0.792 109.628 108.800 0.060 0.000 2.502 75 G HA2 0.607 4.567 3.960 0.000 0.000 0.305 75 G HA3 0.607 4.567 3.960 0.000 0.000 0.305 75 G C -0.346 174.576 174.900 0.036 0.000 1.190 75 G CA -0.446 44.680 45.100 0.044 0.000 0.933 75 G HN 0.744 nan 8.290 nan 0.000 0.503 76 A N -1.153 121.677 122.820 0.016 0.000 2.511 76 A HA 0.518 4.838 4.320 0.000 0.000 0.242 76 A C 1.564 179.148 177.584 -0.001 0.000 1.069 76 A CA 1.295 53.328 52.037 -0.006 0.000 0.763 76 A CB -0.267 18.719 19.000 -0.024 0.000 1.001 76 A HN 2.547 nan 8.150 nan 0.000 0.498 77 G N 0.577 109.373 108.800 -0.006 0.000 2.213 77 G HA2 0.152 4.112 3.960 0.000 0.000 0.236 77 G HA3 0.152 4.112 3.960 0.000 0.000 0.236 77 G C 0.648 175.564 174.900 0.028 0.000 0.991 77 G CA 0.373 45.475 45.100 0.004 0.000 0.629 77 G HN 2.246 nan 8.290 nan 0.000 0.517 78 A N 0.752 123.598 122.820 0.044 0.000 2.511 78 A HA 0.626 4.946 4.320 0.000 0.000 0.242 78 A C 0.771 178.405 177.584 0.082 0.000 1.069 78 A CA 0.378 52.453 52.037 0.063 0.000 0.763 78 A CB 0.145 19.192 19.000 0.079 0.000 1.001 78 A HN 0.540 nan 8.150 nan 0.000 0.498 79 R N 0.850 121.394 120.500 0.072 0.000 2.349 79 R HA 0.538 4.879 4.340 0.000 0.000 0.299 79 R C -0.684 175.667 176.300 0.086 0.000 1.027 79 R CA -0.301 55.845 56.100 0.077 0.000 0.958 79 R CB 1.529 31.861 30.300 0.054 0.000 1.047 79 R HN 0.515 nan 8.270 nan 0.000 0.468 80 V N 2.242 122.215 119.914 0.099 0.000 3.049 80 V HA 0.415 4.535 4.120 0.000 0.000 0.309 80 V C -1.347 174.775 176.094 0.046 0.000 1.148 80 V CA -0.540 61.809 62.300 0.082 0.000 0.990 80 V CB 2.455 34.349 31.823 0.118 0.000 1.039 80 V HN 0.825 nan 8.190 nan 0.000 0.430 81 E N 3.302 123.514 120.200 0.020 0.000 2.343 81 E HA 0.791 5.141 4.350 0.000 0.000 0.270 81 E C -1.108 175.473 176.600 -0.032 0.000 0.895 81 E CA -0.937 55.460 56.400 -0.005 0.000 0.767 81 E CB 2.392 32.096 29.700 0.007 0.000 1.248 81 E HN 0.953 nan 8.360 nan 0.000 0.440 82 A N 2.394 125.177 122.820 -0.061 0.000 2.291 82 A HA 0.522 4.842 4.320 0.000 0.000 0.311 82 A C -0.603 176.949 177.584 -0.053 0.000 1.224 82 A CA -0.676 51.305 52.037 -0.093 0.000 0.821 82 A CB 0.488 19.382 19.000 -0.177 0.000 1.172 82 A HN 0.528 nan 8.150 nan 0.000 0.494 83 R N 1.973 122.459 120.500 -0.024 0.000 2.239 83 R HA 0.563 4.903 4.340 0.000 0.000 0.332 83 R C -0.240 176.079 176.300 0.032 0.000 0.988 83 R CA -0.158 55.951 56.100 0.015 0.000 0.859 83 R CB 1.794 32.109 30.300 0.025 0.000 1.148 83 R HN 0.742 nan 8.270 nan 0.000 0.482 84 A N 3.025 125.876 122.820 0.051 0.000 2.292 84 A HA 0.628 4.949 4.320 0.000 0.000 0.319 84 A C -0.108 177.579 177.584 0.172 0.000 1.206 84 A CA -0.645 51.458 52.037 0.109 0.000 0.835 84 A CB 0.950 19.999 19.000 0.082 0.000 1.164 84 A HN 0.527 nan 8.150 nan 0.000 0.505 85 V N 0.223 120.267 119.914 0.216 0.000 2.841 85 V HA 0.609 4.729 4.120 0.000 0.000 0.310 85 V C -0.383 175.818 176.094 0.180 0.000 1.090 85 V CA -0.860 61.552 62.300 0.186 0.000 0.930 85 V CB 1.480 33.363 31.823 0.100 0.000 1.014 85 V HN 0.958 nan 8.190 nan 0.000 0.425 86 E N 1.536 121.777 120.200 0.069 0.000 2.316 86 E HA 0.407 4.757 4.350 0.000 0.000 0.275 86 E C 0.626 177.098 176.600 -0.213 0.000 1.029 86 E CA 0.151 56.362 56.400 -0.315 0.000 0.871 86 E CB 1.854 31.410 29.700 -0.240 0.000 1.022 86 E HN 0.950 nan 8.360 nan 0.000 0.418 87 V N 1.178 120.927 119.914 -0.274 0.000 3.455 87 V HA 0.332 4.452 4.120 0.000 0.000 0.250 87 V C 0.151 176.163 176.094 -0.137 0.000 1.230 87 V CA 0.294 62.511 62.300 -0.139 0.000 1.105 87 V CB 0.143 31.916 31.823 -0.084 0.000 0.850 87 V HN 0.594 nan 8.190 nan 0.000 0.461 88 N N -0.199 118.382 118.700 -0.198 0.000 2.371 88 N HA 0.555 5.296 4.740 0.000 0.000 0.280 88 N C -1.855 173.563 175.510 -0.153 0.000 1.084 88 N CA -0.449 52.520 53.050 -0.135 0.000 0.892 88 N CB 2.235 40.670 38.487 -0.086 0.000 1.653 88 N HN 0.284 nan 8.380 nan 0.000 0.480 89 L N 2.297 123.462 121.223 -0.097 0.000 2.372 89 L HA 0.726 5.067 4.340 0.000 0.000 0.274 89 L C -1.074 175.769 176.870 -0.045 0.000 0.988 89 L CA -0.013 54.787 54.840 -0.066 0.000 0.833 89 L CB 1.361 43.391 42.059 -0.048 0.000 1.236 89 L HN 0.607 nan 8.230 nan 0.000 0.410 90 S N 3.578 119.253 115.700 -0.042 0.000 2.751 90 S HA 0.571 5.041 4.470 0.000 0.000 0.310 90 S C 1.043 175.610 174.600 -0.056 0.000 1.128 90 S CA -0.791 57.381 58.200 -0.046 0.000 0.931 90 S CB 1.981 65.151 63.200 -0.050 0.000 1.177 90 S HN 0.661 nan 8.310 nan 0.000 0.530 91 R N 0.573 121.036 120.500 -0.063 0.000 2.082 91 R HA 0.001 4.341 4.340 0.000 0.000 0.234 91 R C 1.317 177.545 176.300 -0.121 0.000 1.136 91 R CA 1.296 57.352 56.100 -0.073 0.000 0.935 91 R CB -0.106 30.156 30.300 -0.064 0.000 0.842 91 R HN 0.311 nan 8.270 nan 0.000 0.430 92 R N 0.024 120.417 120.500 -0.178 0.000 2.397 92 R HA 0.144 4.484 4.340 0.000 0.000 0.241 92 R C 0.372 176.424 176.300 -0.413 0.000 0.914 92 R CA 0.440 56.327 56.100 -0.354 0.000 1.071 92 R CB 0.830 30.872 30.300 -0.431 0.000 1.116 92 R HN 0.372 nan 8.270 nan 0.000 0.524 93 T N -3.164 111.272 114.554 -0.197 0.000 2.816 93 T HA 0.849 5.199 4.350 0.000 0.000 0.299 93 T C -1.166 173.530 174.700 -0.006 0.000 1.230 93 T CA -0.726 61.317 62.100 -0.096 0.000 1.007 93 T CB 2.540 71.376 68.868 -0.052 0.000 1.289 93 T HN 0.050 nan 8.240 nan 0.000 0.508 94 A N 0.528 123.398 122.820 0.083 0.000 2.604 94 A HA 0.801 5.121 4.320 0.000 0.000 0.295 94 A C -0.669 177.016 177.584 0.169 0.000 1.067 94 A CA -0.875 51.217 52.037 0.092 0.000 0.683 94 A CB 1.584 20.701 19.000 0.195 0.000 1.281 94 A HN 1.001 nan 8.150 nan 0.000 0.407 95 T N 1.164 115.692 114.554 -0.043 0.000 2.876 95 T HA 0.706 5.056 4.350 0.000 0.000 0.289 95 T C -1.534 173.041 174.700 -0.208 0.000 1.014 95 T CA -0.038 62.092 62.100 0.049 0.000 0.986 95 T CB 0.780 69.650 68.868 0.004 0.000 1.021 95 T HN 0.421 nan 8.240 nan 0.000 0.458 96 Y N 0.825 121.250 120.300 0.209 0.000 2.512 96 Y HA 0.649 5.200 4.550 0.000 0.000 0.348 96 Y C 0.211 176.193 175.900 0.138 0.000 0.990 96 Y CA -1.339 56.886 58.100 0.207 0.000 1.033 96 Y CB 1.790 40.480 38.460 0.384 0.000 1.259 96 Y HN 0.485 nan 8.280 nan 0.000 0.461 97 R N 1.652 122.293 120.500 0.235 0.000 2.387 97 R HA 0.817 5.157 4.340 0.000 0.000 0.314 97 R C -2.224 174.183 176.300 0.178 0.000 0.958 97 R CA -0.576 55.623 56.100 0.166 0.000 0.846 97 R CB 1.048 31.403 30.300 0.091 0.000 1.147 97 R HN 0.559 nan 8.270 nan 0.000 0.447 98 V N 4.168 124.185 119.914 0.172 0.000 2.407 98 V HA 0.291 4.411 4.120 0.000 0.000 0.291 98 V C -0.491 175.629 176.094 0.043 0.000 1.018 98 V CA -0.802 61.536 62.300 0.064 0.000 0.842 98 V CB 1.583 33.332 31.823 -0.122 0.000 0.996 98 V HN 0.837 nan 8.190 nan 0.000 0.426 99 E N 3.140 123.360 120.200 0.034 0.000 2.200 99 E HA 0.456 4.806 4.350 0.000 0.000 0.283 99 E C -1.002 175.602 176.600 0.007 0.000 1.015 99 E CA -0.497 55.928 56.400 0.042 0.000 0.819 99 E CB 2.223 31.958 29.700 0.058 0.000 1.081 99 E HN 0.471 nan 8.360 nan 0.000 0.397 100 V N 4.881 124.797 119.914 0.004 0.000 2.333 100 V HA 0.195 4.315 4.120 0.000 0.000 0.274 100 V C 0.114 176.229 176.094 0.036 0.000 1.028 100 V CA -0.567 61.726 62.300 -0.013 0.000 0.851 100 V CB 0.767 32.565 31.823 -0.043 0.000 1.000 100 V HN 0.448 nan 8.190 nan 0.000 0.456 101 V N 2.265 122.199 119.914 0.035 0.000 2.815 101 V HA 0.971 5.092 4.120 0.000 0.000 0.314 101 V C -0.315 175.811 176.094 0.054 0.000 1.064 101 V CA -0.532 61.800 62.300 0.053 0.000 0.952 101 V CB 2.152 34.003 31.823 0.045 0.000 1.020 101 V HN 0.731 nan 8.190 nan 0.000 0.439 102 S N 1.654 117.391 115.700 0.063 0.000 2.649 102 S HA 0.472 4.942 4.470 0.000 0.000 0.274 102 S C -0.434 174.199 174.600 0.055 0.000 1.176 102 S CA -0.290 57.947 58.200 0.063 0.000 0.988 102 S CB 1.081 64.329 63.200 0.079 0.000 1.071 102 S HN 1.146 nan 8.310 nan 0.000 0.478 103 E N 2.573 122.800 120.200 0.045 0.000 2.269 103 E HA -0.225 4.125 4.350 0.000 0.000 0.223 103 E C 0.904 177.525 176.600 0.035 0.000 1.244 103 E CA 1.510 57.933 56.400 0.038 0.000 0.713 103 E CB -1.816 27.907 29.700 0.038 0.000 1.178 103 E HN 1.704 nan 8.360 nan 0.000 0.370 104 G N -0.327 108.493 108.800 0.034 0.000 2.159 104 G HA2 -0.371 3.589 3.960 0.000 0.000 0.256 104 G HA3 -0.371 3.589 3.960 0.000 0.000 0.256 104 G C 0.164 175.085 174.900 0.036 0.000 0.977 104 G CA 0.942 46.060 45.100 0.030 0.000 0.652 104 G HN 0.517 nan 8.290 nan 0.000 0.531 105 K N -0.663 119.767 120.400 0.049 0.000 2.318 105 K HA 0.788 5.108 4.320 0.000 0.000 0.249 105 K C -0.649 176.003 176.600 0.086 0.000 0.942 105 K CA -1.453 54.870 56.287 0.061 0.000 0.808 105 K CB 2.539 35.077 32.500 0.064 0.000 1.189 105 K HN 0.252 nan 8.250 nan 0.000 0.428 106 L N 3.691 124.978 121.223 0.107 0.000 2.407 106 L HA 0.060 4.400 4.340 0.000 0.000 0.282 106 L C 0.522 177.547 176.870 0.258 0.000 1.110 106 L CA 0.195 55.138 54.840 0.171 0.000 0.863 106 L CB 0.930 43.100 42.059 0.185 0.000 1.207 106 L HN 0.731 nan 8.230 nan 0.000 0.454 107 V N 4.739 124.764 119.914 0.186 0.000 2.407 107 V HA 0.281 4.401 4.120 0.000 0.000 0.245 107 V C 0.984 177.132 176.094 0.089 0.000 1.041 107 V CA 1.199 63.598 62.300 0.166 0.000 1.040 107 V CB -0.741 31.152 31.823 0.117 0.000 0.671 107 V HN 0.907 nan 8.190 nan 0.000 0.455 108 A N -0.715 122.094 122.820 -0.018 0.000 2.601 108 A HA 0.733 5.053 4.320 0.000 0.000 0.291 108 A C -2.018 175.434 177.584 -0.219 0.000 1.075 108 A CA -0.429 51.377 52.037 -0.385 0.000 0.671 108 A CB 1.635 20.421 19.000 -0.358 0.000 1.277 108 A HN 0.127 nan 8.150 nan 0.000 0.417 109 L N 0.733 121.744 121.223 -0.354 0.000 2.356 109 L HA 0.869 5.209 4.340 0.000 0.000 0.277 109 L C -1.493 175.329 176.870 -0.080 0.000 0.996 109 L CA -0.471 54.334 54.840 -0.058 0.000 0.822 109 L CB 1.350 43.486 42.059 0.128 0.000 1.256 109 L HN 0.750 nan 8.230 nan 0.000 0.413 110 F N 3.647 123.484 119.950 -0.189 0.000 2.495 110 F HA 0.786 5.314 4.527 0.000 0.000 0.327 110 F C -0.711 174.974 175.800 -0.193 0.000 1.103 110 F CA -0.147 57.711 58.000 -0.236 0.000 0.949 110 F CB 1.996 40.812 39.000 -0.306 0.000 1.142 110 F HN 0.520 nan 8.300 nan 0.000 0.457 111 T N 4.424 118.694 114.554 -0.474 0.000 2.881 111 T HA 0.734 5.084 4.350 0.000 0.000 0.291 111 T C -0.371 173.942 174.700 -0.645 0.000 0.990 111 T CA -0.754 61.155 62.100 -0.318 0.000 0.976 111 T CB 1.284 70.036 68.868 -0.194 0.000 0.970 111 T HN 0.953 nan 8.240 nan 0.000 0.438 112 G N 1.200 109.737 108.800 -0.439 0.000 2.659 112 G HA2 0.656 4.616 3.960 0.000 0.000 0.296 112 G HA3 0.656 4.616 3.960 0.000 0.000 0.296 112 G C -1.199 173.732 174.900 0.051 0.000 1.369 112 G CA -0.619 44.152 45.100 -0.548 0.000 0.937 112 G HN 0.591 nan 8.290 nan 0.000 0.485 113 T N 0.463 115.140 114.554 0.206 0.000 2.848 113 T HA 0.615 4.965 4.350 0.000 0.000 0.285 113 T C 0.237 175.209 174.700 0.454 0.000 0.995 113 T CA -0.416 61.891 62.100 0.345 0.000 0.970 113 T CB 1.465 70.434 68.868 0.169 0.000 0.976 113 T HN 1.063 nan 8.240 nan 0.000 0.441 114 V N 0.885 121.051 119.914 0.421 0.000 2.975 114 V HA 0.835 4.956 4.120 0.000 0.000 0.318 114 V C -0.884 175.354 176.094 0.240 0.000 1.077 114 V CA -1.159 61.315 62.300 0.289 0.000 1.000 114 V CB 1.560 33.450 31.823 0.112 0.000 1.066 114 V HN 0.733 nan 8.190 nan 0.000 0.452 115 F N 2.543 122.540 119.950 0.078 0.000 2.402 115 F HA 0.635 5.163 4.527 0.000 0.000 0.355 115 F C 0.549 176.368 175.800 0.032 0.000 1.123 115 F CA -0.888 57.145 58.000 0.055 0.000 1.021 115 F CB 1.093 40.120 39.000 0.045 0.000 1.160 115 F HN 0.553 nan 8.300 nan 0.000 0.451 116 R N 7.212 127.609 120.500 -0.172 0.000 2.296 116 R HA 0.379 4.719 4.340 0.000 0.000 0.323 116 R C -0.421 175.874 176.300 -0.009 0.000 1.067 116 R CA -0.347 55.715 56.100 -0.064 0.000 0.946 116 R CB 0.595 30.834 30.300 -0.102 0.000 0.991 116 R HN 0.674 nan 8.270 nan 0.000 0.448 117 L N 0.000 121.303 121.223 0.134 0.000 2.949 117 L HA 0.000 4.340 4.340 0.000 0.000 0.249 117 L CA 0.000 54.939 54.840 0.166 0.000 0.813 117 L CB 0.000 42.149 42.059 0.150 0.000 0.961 117 L HN 0.000 nan 8.230 nan 0.000 0.502