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 1wlv_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 0.000 176.337 176.300 0.062 0.000 2.045 3 D CA 0.000 54.021 54.000 0.036 0.000 0.868 3 D CB 0.000 40.817 40.800 0.029 0.000 0.688 4 P HA -0.100 nan 4.420 nan 0.000 0.215 4 P C 1.430 178.832 177.300 0.169 0.000 1.157 4 P CA 0.686 63.847 63.100 0.102 0.000 0.874 4 P CB 0.071 31.828 31.700 0.094 0.000 0.790 5 F N -0.733 119.228 119.950 0.018 0.000 2.146 5 F HA -0.094 4.434 4.527 0.000 0.000 0.298 5 F C 2.251 178.072 175.800 0.035 0.000 1.096 5 F CA 1.335 59.353 58.000 0.030 0.000 1.275 5 F CB -0.828 38.190 39.000 0.029 0.000 1.008 5 F HN -0.203 nan 8.300 nan 0.000 0.480 6 M N -0.218 119.403 119.600 0.034 0.000 2.108 6 M HA -0.246 4.234 4.480 0.000 0.000 0.261 6 M C 2.070 178.332 176.300 -0.063 0.000 1.066 6 M CA 1.938 57.198 55.300 -0.068 0.000 1.107 6 M CB -0.537 32.049 32.600 -0.023 0.000 1.356 6 M HN 0.156 nan 8.290 nan 0.000 0.406 7 E N 0.203 120.395 120.200 -0.013 0.000 2.077 7 E HA -0.159 4.191 4.350 0.000 0.000 0.193 7 E C 2.093 178.688 176.600 -0.007 0.000 0.989 7 E CA 1.230 57.629 56.400 -0.001 0.000 0.800 7 E CB -0.185 29.526 29.700 0.017 0.000 0.746 7 E HN 0.519 nan 8.360 nan 0.000 0.452 8 A N 1.246 124.058 122.820 -0.014 0.000 1.933 8 A HA -0.149 4.171 4.320 0.000 0.000 0.218 8 A C 2.129 179.695 177.584 -0.030 0.000 1.175 8 A CA 1.075 53.105 52.037 -0.010 0.000 0.628 8 A CB -0.553 18.468 19.000 0.034 0.000 0.814 8 A HN 0.146 nan 8.150 nan 0.000 0.444 9 L N -1.258 119.894 121.223 -0.118 0.000 2.478 9 L HA 0.127 4.467 4.340 0.000 0.000 0.223 9 L C 1.660 178.619 176.870 0.148 0.000 1.140 9 L CA 0.532 55.379 54.840 0.012 0.000 0.842 9 L CB -0.369 41.581 42.059 -0.182 0.000 0.953 9 L HN 0.601 nan 8.230 nan 0.000 0.452 10 G N 0.585 109.422 108.800 0.062 0.000 2.147 10 G HA2 -0.259 3.701 3.960 0.000 0.000 0.244 10 G HA3 -0.259 3.701 3.960 0.000 0.000 0.244 10 G C 0.140 175.080 174.900 0.067 0.000 1.005 10 G CA -0.204 44.939 45.100 0.071 0.000 0.713 10 G HN 0.221 nan 8.290 nan 0.000 0.515 11 L N -0.298 120.943 121.223 0.029 0.000 2.395 11 L HA 0.607 4.947 4.340 0.000 0.000 0.269 11 L C 0.368 177.237 176.870 -0.002 0.000 1.133 11 L CA -0.455 54.389 54.840 0.007 0.000 0.812 11 L CB 0.907 42.937 42.059 -0.049 0.000 1.125 11 L HN -0.082 nan 8.230 nan 0.000 0.452 12 K N 1.813 122.212 120.400 -0.001 0.000 2.422 12 K HA 0.470 4.790 4.320 0.000 0.000 0.251 12 K C -1.114 175.480 176.600 -0.010 0.000 0.933 12 K CA -0.756 55.530 56.287 -0.002 0.000 0.798 12 K CB 2.589 35.095 32.500 0.009 0.000 1.238 12 K HN 0.200 nan 8.250 nan 0.000 0.428 13 V N 4.642 124.548 119.914 -0.013 0.000 2.408 13 V HA 0.175 4.295 4.120 0.000 0.000 0.267 13 V C 1.487 177.584 176.094 0.005 0.000 1.047 13 V CA -0.190 62.101 62.300 -0.016 0.000 0.937 13 V CB 0.485 32.289 31.823 -0.031 0.000 0.999 13 V HN 0.628 nan 8.190 nan 0.000 0.472 14 L N 3.250 124.487 121.223 0.024 0.000 2.408 14 L HA 0.317 4.657 4.340 0.000 0.000 0.215 14 L C 0.589 177.529 176.870 0.117 0.000 1.081 14 L CA 0.492 55.365 54.840 0.054 0.000 0.840 14 L CB 0.071 42.160 42.059 0.050 0.000 1.002 14 L HN 0.769 nan 8.230 nan 0.000 0.468 15 H N -0.419 118.642 119.070 -0.015 0.000 3.038 15 H HA 0.638 5.194 4.556 0.000 0.000 0.362 15 H C -1.804 173.515 175.328 -0.016 0.000 1.167 15 H CA -0.903 55.138 56.048 -0.011 0.000 1.197 15 H CB 1.917 31.675 29.762 -0.006 0.000 1.840 15 H HN -0.163 nan 8.280 nan 0.000 0.540 16 L N 3.875 124.681 121.223 -0.694 0.000 2.493 16 L HA 0.905 5.245 4.340 0.000 0.000 0.265 16 L C -1.619 174.926 176.870 -0.540 0.000 0.954 16 L CA 0.303 54.839 54.840 -0.507 0.000 0.844 16 L CB 1.630 43.552 42.059 -0.229 0.000 1.302 16 L HN 0.964 nan 8.230 nan 0.000 0.405 17 A N 4.168 126.770 122.820 -0.364 0.000 2.586 17 A HA 0.865 5.185 4.320 0.000 0.000 0.290 17 A C -3.013 174.529 177.584 -0.069 0.000 1.086 17 A CA -1.287 50.648 52.037 -0.170 0.000 0.665 17 A CB 1.169 20.119 19.000 -0.084 0.000 1.279 17 A HN 0.463 nan 8.150 nan 0.000 0.423 18 P HA 0.266 nan 4.420 nan 0.000 0.258 18 P C 0.977 178.306 177.300 0.048 0.000 1.187 18 P CA 2.487 65.593 63.100 0.010 0.000 0.767 18 P CB 0.280 31.990 31.700 0.017 0.000 0.770 19 G N 2.378 111.226 108.800 0.079 0.000 2.155 19 G HA2 -0.238 3.722 3.960 0.000 0.000 0.257 19 G HA3 -0.238 3.722 3.960 0.000 0.000 0.257 19 G C -0.127 174.897 174.900 0.207 0.000 0.983 19 G CA 0.449 45.667 45.100 0.197 0.000 0.676 19 G HN 0.659 nan 8.290 nan 0.000 0.528 20 E N -1.605 118.647 120.200 0.086 0.000 2.413 20 E HA 0.822 5.172 4.350 0.000 0.000 0.277 20 E C -0.583 176.003 176.600 -0.023 0.000 0.958 20 E CA -0.767 55.682 56.400 0.082 0.000 0.779 20 E CB 1.855 31.634 29.700 0.132 0.000 1.278 20 E HN 1.546 nan 8.360 nan 0.000 0.456 21 A N 0.937 123.763 122.820 0.010 0.000 2.594 21 A HA 0.567 4.887 4.320 0.000 0.000 0.296 21 A C -1.693 175.906 177.584 0.026 0.000 1.056 21 A CA -0.691 51.322 52.037 -0.040 0.000 0.693 21 A CB 1.888 20.830 19.000 -0.098 0.000 1.278 21 A HN 0.372 nan 8.150 nan 0.000 0.408 22 V N 1.461 121.400 119.914 0.042 0.000 2.483 22 V HA 0.609 4.729 4.120 0.000 0.000 0.297 22 V C -0.612 175.484 176.094 0.003 0.000 1.027 22 V CA -0.547 61.779 62.300 0.044 0.000 0.855 22 V CB 1.561 33.443 31.823 0.099 0.000 0.995 22 V HN 0.798 nan 8.190 nan 0.000 0.424 23 V N 3.779 123.673 119.914 -0.033 0.000 2.604 23 V HA 0.909 5.029 4.120 0.000 0.000 0.305 23 V C 0.249 176.319 176.094 -0.040 0.000 1.043 23 V CA -0.357 61.914 62.300 -0.049 0.000 0.888 23 V CB 1.860 33.628 31.823 -0.092 0.000 0.995 23 V HN 1.018 nan 8.190 nan 0.000 0.429 24 A N 2.995 125.804 122.820 -0.019 0.000 2.384 24 A HA 1.065 5.385 4.320 0.000 0.000 0.312 24 A C 0.032 177.629 177.584 0.022 0.000 1.113 24 A CA -0.066 51.972 52.037 0.003 0.000 0.779 24 A CB 2.055 21.066 19.000 0.018 0.000 1.307 24 A HN 1.396 nan 8.150 nan 0.000 0.436 25 G N -0.720 108.119 108.800 0.064 0.000 2.559 25 G HA2 0.532 4.492 3.960 0.000 0.000 0.291 25 G HA3 0.532 4.492 3.960 0.000 0.000 0.291 25 G C -1.707 173.295 174.900 0.170 0.000 1.424 25 G CA -0.311 44.869 45.100 0.134 0.000 0.786 25 G HN 0.863 nan 8.290 nan 0.000 0.485 26 E N -0.579 119.738 120.200 0.195 0.000 2.288 26 E HA 0.542 4.893 4.350 0.000 0.000 0.268 26 E C -0.874 175.810 176.600 0.140 0.000 0.885 26 E CA -0.757 55.730 56.400 0.144 0.000 0.767 26 E CB 2.457 32.204 29.700 0.077 0.000 1.220 26 E HN 0.258 nan 8.360 nan 0.000 0.427 27 V N 5.139 125.107 119.914 0.090 0.000 2.381 27 V HA 0.190 4.310 4.120 0.000 0.000 0.257 27 V C 0.561 176.620 176.094 -0.058 0.000 1.057 27 V CA 0.079 62.370 62.300 -0.016 0.000 1.013 27 V CB -0.305 31.538 31.823 0.033 0.000 1.069 27 V HN 0.602 nan 8.190 nan 0.000 0.484 28 R N 3.217 123.622 120.500 -0.158 0.000 2.580 28 R HA 0.512 4.852 4.340 0.000 0.000 0.267 28 R C 1.629 177.746 176.300 -0.304 0.000 1.125 28 R CA -0.042 55.871 56.100 -0.311 0.000 1.188 28 R CB 0.521 30.502 30.300 -0.531 0.000 1.155 28 R HN 0.632 nan 8.270 nan 0.000 0.586 29 A N 1.281 123.966 122.820 -0.225 0.000 1.978 29 A HA -0.185 4.135 4.320 0.000 0.000 0.220 29 A C 1.385 178.862 177.584 -0.177 0.000 1.170 29 A CA 1.955 53.900 52.037 -0.153 0.000 0.636 29 A CB -0.529 18.405 19.000 -0.110 0.000 0.810 29 A HN 0.885 nan 8.150 nan 0.000 0.448 30 D N -1.467 118.756 120.400 -0.296 0.000 2.363 30 D HA -0.105 4.535 4.640 0.000 0.000 0.226 30 D C 0.795 176.976 176.300 -0.198 0.000 1.020 30 D CA 0.773 54.625 54.000 -0.247 0.000 0.892 30 D CB -0.674 39.967 40.800 -0.265 0.000 0.900 30 D HN 0.768 nan 8.370 nan 0.000 0.531 31 H N -0.340 118.603 119.070 -0.211 0.000 2.586 31 H HA 0.306 4.862 4.556 0.000 0.000 0.273 31 H C 0.511 175.785 175.328 -0.089 0.000 0.997 31 H CA -0.561 55.314 56.048 -0.288 0.000 1.177 31 H CB 0.814 30.069 29.762 -0.845 0.000 1.471 31 H HN -0.028 nan 8.280 nan 0.000 0.538 32 L N 1.867 123.122 121.223 0.054 0.000 2.421 32 L HA 0.147 4.487 4.340 0.000 0.000 0.263 32 L C 0.398 177.351 176.870 0.139 0.000 1.122 32 L CA -0.863 54.028 54.840 0.085 0.000 0.804 32 L CB 0.631 42.709 42.059 0.031 0.000 1.150 32 L HN 0.355 nan 8.230 nan 0.000 0.457 33 N N 0.788 119.562 118.700 0.124 0.000 2.538 33 N HA 0.271 5.011 4.740 0.000 0.000 0.292 33 N C 0.394 175.899 175.510 -0.009 0.000 1.262 33 N CA -0.842 52.260 53.050 0.088 0.000 0.976 33 N CB 0.190 38.645 38.487 -0.054 0.000 1.161 33 N HN 0.425 nan 8.380 nan 0.000 0.598 34 L N -3.193 117.955 121.223 -0.125 0.000 2.633 34 L HA 0.159 4.499 4.340 0.000 0.000 0.235 34 L C 1.019 177.768 176.870 -0.201 0.000 1.163 34 L CA 1.315 56.048 54.840 -0.178 0.000 0.859 34 L CB -1.436 40.480 42.059 -0.239 0.000 0.973 34 L HN 0.518 nan 8.230 nan 0.000 0.451 35 H N 0.545 119.609 119.070 -0.010 0.000 2.592 35 H HA 0.410 4.966 4.556 0.000 0.000 0.265 35 H C 1.738 177.063 175.328 -0.005 0.000 0.955 35 H CA 0.381 56.420 56.048 -0.014 0.000 1.175 35 H CB 0.620 30.363 29.762 -0.030 0.000 1.433 35 H HN 0.451 nan 8.280 nan 0.000 0.537 36 G N 1.544 110.401 108.800 0.095 0.000 2.141 36 G HA2 -0.272 3.688 3.960 0.000 0.000 0.231 36 G HA3 -0.272 3.688 3.960 0.000 0.000 0.231 36 G C 0.591 175.529 174.900 0.064 0.000 0.984 36 G CA 0.548 45.686 45.100 0.063 0.000 0.660 36 G HN 0.602 nan 8.290 nan 0.000 0.525 37 T N -2.129 112.474 114.554 0.081 0.000 2.940 37 T HA 0.845 5.195 4.350 0.000 0.000 0.288 37 T C 0.540 175.295 174.700 0.092 0.000 1.045 37 T CA 0.289 62.433 62.100 0.074 0.000 1.018 37 T CB 1.950 70.856 68.868 0.063 0.000 1.151 37 T HN 1.796 nan 8.240 nan 0.000 0.529 38 A N 1.987 124.875 122.820 0.114 0.000 2.566 38 A HA 0.175 4.495 4.320 0.000 0.000 0.245 38 A C 0.588 178.295 177.584 0.205 0.000 1.056 38 A CA -0.103 52.043 52.037 0.182 0.000 0.757 38 A CB -0.759 18.392 19.000 0.251 0.000 0.979 38 A HN 0.926 nan 8.150 nan 0.000 0.508 39 H N 2.368 121.532 119.070 0.156 0.000 2.928 39 H HA 0.077 4.633 4.556 0.000 0.000 0.338 39 H C 1.614 177.039 175.328 0.163 0.000 1.047 39 H CA 1.116 57.244 56.048 0.133 0.000 1.435 39 H CB 1.001 30.852 29.762 0.147 0.000 1.428 39 H HN 0.697 nan 8.280 nan 0.000 0.590 40 G N 3.255 112.060 108.800 0.009 0.000 2.462 40 G HA2 -0.259 3.701 3.960 0.000 0.000 0.220 40 G HA3 -0.259 3.701 3.960 0.000 0.000 0.220 40 G C 1.615 176.790 174.900 0.457 0.000 1.121 40 G CA 0.596 45.753 45.100 0.094 0.000 0.758 40 G HN 0.707 nan 8.290 nan 0.000 0.559 41 G N 0.105 109.330 108.800 0.709 0.000 2.421 41 G HA2 -0.082 3.878 3.960 0.000 0.000 0.217 41 G HA3 -0.082 3.878 3.960 0.000 0.000 0.217 41 G C 1.510 176.633 174.900 0.371 0.000 1.143 41 G CA 0.750 46.122 45.100 0.453 0.000 0.784 41 G HN 0.371 nan 8.290 nan 0.000 0.541 42 F N 1.303 121.389 119.950 0.226 0.000 2.128 42 F HA 0.143 4.670 4.527 0.000 0.000 0.295 42 F C 2.344 178.188 175.800 0.073 0.000 1.100 42 F CA 0.906 58.936 58.000 0.051 0.000 1.260 42 F CB -0.239 38.730 39.000 -0.052 0.000 1.009 42 F HN 0.021 nan 8.300 nan 0.000 0.476 43 L N -0.894 120.330 121.223 0.002 0.000 2.083 43 L HA -0.232 4.108 4.340 0.000 0.000 0.209 43 L C 2.377 179.213 176.870 -0.055 0.000 1.083 43 L CA 1.605 56.396 54.840 -0.082 0.000 0.752 43 L CB -1.036 41.151 42.059 0.214 0.000 0.899 43 L HN 0.275 nan 8.230 nan 0.000 0.433 44 Y N 0.752 121.068 120.300 0.026 0.000 2.220 44 Y HA -0.174 4.376 4.550 0.000 0.000 0.291 44 Y C 2.511 178.388 175.900 -0.038 0.000 1.129 44 Y CA 1.104 59.238 58.100 0.057 0.000 1.161 44 Y CB -0.209 38.362 38.460 0.186 0.000 0.997 44 Y HN 0.070 nan 8.280 nan 0.000 0.522 45 A N 0.362 123.273 122.820 0.152 0.000 1.940 45 A HA -0.199 4.121 4.320 0.000 0.000 0.219 45 A C 2.168 179.616 177.584 -0.226 0.000 1.176 45 A CA 1.804 53.882 52.037 0.068 0.000 0.631 45 A CB -1.234 17.853 19.000 0.145 0.000 0.814 45 A HN 0.575 nan 8.150 nan 0.000 0.446 46 L N -0.179 120.785 121.223 -0.432 0.000 1.976 46 L HA -0.060 4.280 4.340 0.000 0.000 0.209 46 L C 2.672 179.301 176.870 -0.403 0.000 1.071 46 L CA 2.457 57.024 54.840 -0.455 0.000 0.746 46 L CB -1.009 40.700 42.059 -0.583 0.000 0.890 46 L HN 0.325 nan 8.230 nan 0.000 0.432 47 A N -0.751 121.776 122.820 -0.489 0.000 1.883 47 A HA -0.305 4.015 4.320 0.000 0.000 0.217 47 A C 2.120 179.111 177.584 -0.988 0.000 1.186 47 A CA 2.010 53.626 52.037 -0.702 0.000 0.624 47 A CB -1.213 17.322 19.000 -0.775 0.000 0.822 47 A HN 0.625 nan 8.150 nan 0.000 0.444 48 D N -0.669 119.134 120.400 -0.995 0.000 2.182 48 D HA -0.092 4.548 4.640 0.000 0.000 0.201 48 D C 2.052 178.223 176.300 -0.214 0.000 0.986 48 D CA 1.573 55.193 54.000 -0.633 0.000 0.847 48 D CB 0.005 40.585 40.800 -0.367 0.000 0.942 48 D HN 0.362 nan 8.370 nan 0.000 0.467 49 S N -0.564 115.000 115.700 -0.226 0.000 2.371 49 S HA -0.046 4.424 4.470 0.000 0.000 0.224 49 S C 2.089 176.589 174.600 -0.167 0.000 1.029 49 S CA 0.887 59.002 58.200 -0.142 0.000 0.978 49 S CB -0.371 62.752 63.200 -0.128 0.000 0.833 49 S HN 0.455 nan 8.310 nan 0.000 0.466 50 A N 1.144 123.841 122.820 -0.204 0.000 1.933 50 A HA -0.079 4.241 4.320 0.000 0.000 0.218 50 A C 1.888 179.378 177.584 -0.157 0.000 1.175 50 A CA 1.429 53.366 52.037 -0.166 0.000 0.628 50 A CB -0.827 18.075 19.000 -0.163 0.000 0.814 50 A HN 0.510 nan 8.150 nan 0.000 0.444 51 F N 1.244 120.965 119.950 -0.381 0.000 2.102 51 F HA -0.056 4.471 4.527 0.000 0.000 0.298 51 F C 2.417 178.012 175.800 -0.343 0.000 1.105 51 F CA 1.111 58.891 58.000 -0.366 0.000 1.239 51 F CB -0.715 38.045 39.000 -0.400 0.000 0.991 51 F HN 0.235 nan 8.300 nan 0.000 0.474 52 A N 0.907 123.461 122.820 -0.444 0.000 1.902 52 A HA -0.102 4.218 4.320 0.000 0.000 0.217 52 A C 2.378 179.736 177.584 -0.377 0.000 1.181 52 A CA 1.807 53.551 52.037 -0.487 0.000 0.623 52 A CB -1.183 17.673 19.000 -0.240 0.000 0.818 52 A HN 0.510 nan 8.150 nan 0.000 0.443 53 L N -0.890 120.171 121.223 -0.271 0.000 2.027 53 L HA -0.168 4.172 4.340 0.000 0.000 0.206 53 L C 3.146 179.871 176.870 -0.242 0.000 1.074 53 L CA 1.067 55.780 54.840 -0.211 0.000 0.745 53 L CB -0.646 41.320 42.059 -0.155 0.000 0.898 53 L HN 0.435 nan 8.230 nan 0.000 0.433 54 A N 0.439 123.086 122.820 -0.288 0.000 1.883 54 A HA -0.243 4.077 4.320 0.000 0.000 0.217 54 A C 2.539 179.888 177.584 -0.392 0.000 1.186 54 A CA 2.284 54.155 52.037 -0.277 0.000 0.624 54 A CB -0.814 18.040 19.000 -0.244 0.000 0.822 54 A HN 0.537 nan 8.150 nan 0.000 0.444 55 S N 0.169 115.423 115.700 -0.743 0.000 2.383 55 S HA -0.140 4.330 4.470 0.000 0.000 0.227 55 S C 1.506 175.953 174.600 -0.254 0.000 1.026 55 S CA 1.230 59.055 58.200 -0.624 0.000 0.981 55 S CB -0.708 61.999 63.200 -0.822 0.000 0.818 55 S HN 0.618 nan 8.310 nan 0.000 0.472 56 N N 1.729 120.274 118.700 -0.257 0.000 2.521 56 N HA -0.012 4.728 4.740 0.000 0.000 0.188 56 N C 1.381 176.832 175.510 -0.098 0.000 1.146 56 N CA 1.287 54.246 53.050 -0.150 0.000 0.893 56 N CB -0.190 38.208 38.487 -0.148 0.000 0.975 56 N HN 0.822 nan 8.380 nan 0.000 0.451 57 T N -1.795 112.703 114.554 -0.093 0.000 3.055 57 T HA 0.095 4.445 4.350 0.000 0.000 0.265 57 T C 1.577 176.261 174.700 -0.026 0.000 1.111 57 T CA 0.368 62.434 62.100 -0.057 0.000 1.118 57 T CB 0.170 69.008 68.868 -0.051 0.000 0.909 57 T HN -0.030 nan 8.240 nan 0.000 0.501 58 R N 1.492 121.984 120.500 -0.013 0.000 2.317 58 R HA 0.485 4.825 4.340 0.000 0.000 0.208 58 R C 1.307 177.604 176.300 -0.006 0.000 0.914 58 R CA 0.533 56.638 56.100 0.008 0.000 1.060 58 R CB -0.151 30.176 30.300 0.045 0.000 1.015 58 R HN 0.638 nan 8.270 nan 0.000 0.498 59 G N 1.577 110.365 108.800 -0.021 0.000 2.381 59 G HA2 -0.114 3.846 3.960 0.000 0.000 0.672 59 G HA3 -0.114 3.846 3.960 0.000 0.000 0.672 59 G C -2.945 171.940 174.900 -0.025 0.000 1.324 59 G CA -1.227 43.862 45.100 -0.019 0.000 0.975 59 G HN -0.124 nan 8.290 nan 0.000 0.593 60 P HA 0.424 nan 4.420 nan 0.000 0.261 60 P C -0.089 177.213 177.300 0.004 0.000 1.183 60 P CA 1.170 64.264 63.100 -0.010 0.000 0.761 60 P CB 1.081 32.785 31.700 0.006 0.000 0.785 61 A N 3.204 126.015 122.820 -0.014 0.000 2.574 61 A HA 0.639 4.959 4.320 0.000 0.000 0.297 61 A C -0.704 176.873 177.584 -0.012 0.000 1.062 61 A CA -0.587 51.456 52.037 0.010 0.000 0.686 61 A CB 1.785 20.766 19.000 -0.032 0.000 1.285 61 A HN 0.396 nan 8.150 nan 0.000 0.403 62 V N -0.829 119.123 119.914 0.062 0.000 2.823 62 V HA 0.924 5.044 4.120 0.000 0.000 0.312 62 V C 0.441 176.601 176.094 0.110 0.000 1.072 62 V CA -0.497 61.833 62.300 0.049 0.000 0.937 62 V CB 1.106 32.963 31.823 0.056 0.000 1.013 62 V HN 2.201 nan 8.190 nan 0.000 0.430 63 A N 2.671 125.571 122.820 0.133 0.000 2.540 63 A HA 0.505 4.825 4.320 0.000 0.000 0.239 63 A C 0.440 178.174 177.584 0.250 0.000 1.061 63 A CA 0.321 52.548 52.037 0.317 0.000 0.758 63 A CB 0.389 19.653 19.000 0.441 0.000 0.991 63 A HN 1.286 nan 8.150 nan 0.000 0.502 64 L N 2.203 123.590 121.223 0.275 0.000 2.541 64 L HA 0.379 4.719 4.340 0.000 0.000 0.187 64 L C 0.843 177.799 176.870 0.142 0.000 1.098 64 L CA 1.654 56.608 54.840 0.190 0.000 0.846 64 L CB 0.224 42.414 42.059 0.218 0.000 1.151 64 L HN 0.682 nan 8.230 nan 0.000 0.492 65 S N -1.004 114.777 115.700 0.134 0.000 2.619 65 S HA 0.645 5.115 4.470 0.000 0.000 0.280 65 S C -1.301 173.274 174.600 -0.042 0.000 1.150 65 S CA -0.684 57.545 58.200 0.049 0.000 0.978 65 S CB 0.758 63.974 63.200 0.028 0.000 1.041 65 S HN 0.251 nan 8.310 nan 0.000 0.485 66 C N 3.796 123.036 119.300 -0.100 0.000 2.712 66 C HA 0.753 5.213 4.460 0.000 0.000 0.308 66 C C -0.230 174.569 174.990 -0.319 0.000 1.201 66 C CA -0.935 57.867 59.018 -0.359 0.000 1.554 66 C CB 1.562 29.111 27.740 -0.318 0.000 2.117 66 C HN 0.977 nan 8.230 nan 0.000 0.480 67 R N 1.885 122.067 120.500 -0.529 0.000 2.670 67 R HA 0.806 5.146 4.340 0.000 0.000 0.289 67 R C -1.430 174.617 176.300 -0.420 0.000 0.965 67 R CA -0.547 55.350 56.100 -0.338 0.000 0.899 67 R CB 1.546 31.695 30.300 -0.250 0.000 1.173 67 R HN 0.763 nan 8.270 nan 0.000 0.456 68 M N 3.362 122.818 119.600 -0.240 0.000 2.204 68 M HA 0.363 4.843 4.480 0.000 0.000 0.293 68 M C -1.946 174.093 176.300 -0.436 0.000 0.994 68 M CA -0.274 54.841 55.300 -0.309 0.000 0.925 68 M CB 1.879 34.389 32.600 -0.150 0.000 1.577 68 M HN 0.466 nan 8.290 nan 0.000 0.439 69 D N 4.771 124.864 120.400 -0.511 0.000 2.381 69 D HA 0.249 4.889 4.640 0.000 0.000 0.235 69 D C -1.396 174.363 176.300 -0.903 0.000 1.068 69 D CA 0.116 53.815 54.000 -0.502 0.000 0.832 69 D CB 0.856 41.485 40.800 -0.285 0.000 1.101 69 D HN 0.518 nan 8.370 nan 0.000 0.515 70 Y N 1.573 121.628 120.300 -0.408 0.000 2.327 70 Y HA 0.160 4.710 4.550 0.000 0.000 0.336 70 Y C 0.815 176.556 175.900 -0.265 0.000 1.035 70 Y CA -0.571 57.315 58.100 -0.358 0.000 1.165 70 Y CB 0.594 38.986 38.460 -0.113 0.000 1.181 70 Y HN 0.306 nan 8.280 nan 0.000 0.494 71 F N 0.340 120.392 119.950 0.170 0.000 2.592 71 F HA 0.366 4.893 4.527 0.000 0.000 0.280 71 F C 0.496 176.352 175.800 0.093 0.000 1.083 71 F CA -0.464 57.598 58.000 0.104 0.000 1.365 71 F CB 0.208 39.247 39.000 0.065 0.000 1.100 71 F HN 0.192 nan 8.300 nan 0.000 0.633 72 R N 0.402 121.063 120.500 0.268 0.000 2.725 72 R HA 0.439 4.779 4.340 0.000 0.000 0.277 72 R C -2.748 173.635 176.300 0.137 0.000 0.987 72 R CA -1.770 54.435 56.100 0.175 0.000 0.901 72 R CB 2.008 32.404 30.300 0.160 0.000 1.207 72 R HN -0.183 nan 8.270 nan 0.000 0.463 73 P HA 0.361 nan 4.420 nan 0.000 0.282 73 P C -0.990 176.363 177.300 0.088 0.000 1.259 73 P CA -0.451 62.697 63.100 0.079 0.000 0.826 73 P CB 1.287 33.014 31.700 0.045 0.000 1.064 74 L N 0.452 121.733 121.223 0.096 0.000 2.370 74 L HA 0.659 4.999 4.340 0.000 0.000 0.266 74 L C 0.817 177.736 176.870 0.082 0.000 1.002 74 L CA -0.764 54.134 54.840 0.097 0.000 0.818 74 L CB 2.286 44.422 42.059 0.129 0.000 1.325 74 L HN 0.507 nan 8.230 nan 0.000 0.418 75 G N 0.459 109.299 108.800 0.065 0.000 2.521 75 G HA2 0.644 4.604 3.960 0.000 0.000 0.323 75 G HA3 0.644 4.604 3.960 0.000 0.000 0.323 75 G C -0.535 174.389 174.900 0.041 0.000 1.211 75 G CA -0.503 44.627 45.100 0.049 0.000 0.979 75 G HN 0.738 nan 8.290 nan 0.000 0.490 76 A N -1.252 121.581 122.820 0.022 0.000 2.511 76 A HA 0.520 4.840 4.320 0.000 0.000 0.242 76 A C 1.559 179.147 177.584 0.008 0.000 1.069 76 A CA 1.310 53.348 52.037 0.002 0.000 0.763 76 A CB -0.261 18.730 19.000 -0.015 0.000 1.001 76 A HN 2.557 nan 8.150 nan 0.000 0.498 77 G N 0.593 109.396 108.800 0.005 0.000 2.217 77 G HA2 0.141 4.102 3.960 0.000 0.000 0.246 77 G HA3 0.141 4.102 3.960 0.000 0.000 0.246 77 G C 0.659 175.578 174.900 0.033 0.000 0.990 77 G CA 0.384 45.491 45.100 0.012 0.000 0.627 77 G HN 2.262 nan 8.290 nan 0.000 0.522 78 A N 0.839 123.687 122.820 0.048 0.000 2.520 78 A HA 0.602 4.922 4.320 0.000 0.000 0.245 78 A C 0.801 178.434 177.584 0.081 0.000 1.072 78 A CA 0.395 52.471 52.037 0.065 0.000 0.761 78 A CB 0.098 19.146 19.000 0.080 0.000 1.004 78 A HN 0.550 nan 8.150 nan 0.000 0.499 79 R N 1.123 121.665 120.500 0.070 0.000 2.308 79 R HA 0.491 4.831 4.340 0.000 0.000 0.305 79 R C -0.571 175.778 176.300 0.081 0.000 1.053 79 R CA -0.234 55.910 56.100 0.072 0.000 0.957 79 R CB 1.373 31.704 30.300 0.051 0.000 1.022 79 R HN 0.500 nan 8.270 nan 0.000 0.461 80 V N 2.214 122.184 119.914 0.093 0.000 3.007 80 V HA 0.420 4.540 4.120 0.000 0.000 0.311 80 V C -1.181 174.938 176.094 0.041 0.000 1.120 80 V CA -0.541 61.805 62.300 0.078 0.000 0.980 80 V CB 2.387 34.278 31.823 0.114 0.000 1.033 80 V HN 0.807 nan 8.190 nan 0.000 0.429 81 E N 2.905 123.115 120.200 0.017 0.000 2.317 81 E HA 0.777 5.127 4.350 0.000 0.000 0.270 81 E C -1.168 175.413 176.600 -0.032 0.000 0.885 81 E CA -0.825 55.572 56.400 -0.006 0.000 0.760 81 E CB 2.270 31.975 29.700 0.008 0.000 1.227 81 E HN 0.957 nan 8.360 nan 0.000 0.434 82 A N 3.085 125.869 122.820 -0.061 0.000 2.291 82 A HA 0.522 4.842 4.320 0.000 0.000 0.311 82 A C -0.638 176.914 177.584 -0.053 0.000 1.224 82 A CA -0.624 51.359 52.037 -0.091 0.000 0.821 82 A CB 0.488 19.384 19.000 -0.174 0.000 1.172 82 A HN 0.548 nan 8.150 nan 0.000 0.494 83 R N 2.032 122.519 120.500 -0.021 0.000 2.239 83 R HA 0.557 4.897 4.340 0.000 0.000 0.332 83 R C -0.204 176.117 176.300 0.034 0.000 0.988 83 R CA -0.133 55.977 56.100 0.017 0.000 0.859 83 R CB 1.755 32.073 30.300 0.030 0.000 1.148 83 R HN 0.739 nan 8.270 nan 0.000 0.482 84 A N 2.960 125.808 122.820 0.046 0.000 2.301 84 A HA 0.636 4.956 4.320 0.000 0.000 0.312 84 A C -0.074 177.607 177.584 0.162 0.000 1.182 84 A CA -0.640 51.457 52.037 0.100 0.000 0.826 84 A CB 0.950 19.990 19.000 0.067 0.000 1.134 84 A HN 0.525 nan 8.150 nan 0.000 0.501 85 V N 0.121 120.165 119.914 0.217 0.000 2.925 85 V HA 0.621 4.741 4.120 0.000 0.000 0.311 85 V C -0.379 175.853 176.094 0.231 0.000 1.104 85 V CA -0.869 61.551 62.300 0.201 0.000 0.954 85 V CB 1.544 33.435 31.823 0.112 0.000 1.022 85 V HN 0.951 nan 8.190 nan 0.000 0.427 86 E N 1.658 121.938 120.200 0.134 0.000 2.290 86 E HA 0.420 4.770 4.350 0.000 0.000 0.277 86 E C 0.037 176.520 176.600 -0.195 0.000 1.035 86 E CA -0.270 55.995 56.400 -0.225 0.000 0.873 86 E CB 1.844 31.455 29.700 -0.148 0.000 1.029 86 E HN 0.663 nan 8.360 nan 0.000 0.419 87 V N 3.784 123.529 119.914 -0.280 0.000 2.795 87 V HA 0.083 4.203 4.120 0.000 0.000 0.243 87 V C 0.403 176.408 176.094 -0.148 0.000 1.069 87 V CA 0.542 62.754 62.300 -0.147 0.000 1.089 87 V CB -0.045 31.718 31.823 -0.099 0.000 0.756 87 V HN 0.684 nan 8.190 nan 0.000 0.471 88 N N -0.419 118.152 118.700 -0.215 0.000 2.308 88 N HA 0.497 5.237 4.740 0.000 0.000 0.283 88 N C -1.805 173.602 175.510 -0.171 0.000 1.105 88 N CA -0.453 52.508 53.050 -0.147 0.000 0.840 88 N CB 2.120 40.550 38.487 -0.095 0.000 1.633 88 N HN 0.040 nan 8.380 nan 0.000 0.476 89 L N 2.161 123.321 121.223 -0.105 0.000 2.406 89 L HA 0.691 5.031 4.340 0.000 0.000 0.270 89 L C -1.111 175.730 176.870 -0.048 0.000 0.982 89 L CA -0.008 54.788 54.840 -0.072 0.000 0.843 89 L CB 1.242 43.271 42.059 -0.050 0.000 1.225 89 L HN 0.607 nan 8.230 nan 0.000 0.412 90 S N 2.898 118.571 115.700 -0.045 0.000 2.759 90 S HA 0.541 5.011 4.470 0.000 0.000 0.310 90 S C 0.778 175.345 174.600 -0.056 0.000 1.123 90 S CA -0.693 57.479 58.200 -0.047 0.000 0.959 90 S CB 1.966 65.136 63.200 -0.050 0.000 1.172 90 S HN 0.670 nan 8.310 nan 0.000 0.539 91 R N 0.950 121.413 120.500 -0.062 0.000 2.082 91 R HA 0.050 4.390 4.340 0.000 0.000 0.234 91 R C 1.450 177.679 176.300 -0.118 0.000 1.136 91 R CA 1.834 57.891 56.100 -0.072 0.000 0.935 91 R CB -0.088 30.174 30.300 -0.063 0.000 0.842 91 R HN 0.344 nan 8.270 nan 0.000 0.430 92 R N -0.339 120.057 120.500 -0.173 0.000 2.334 92 R HA 0.212 4.552 4.340 0.000 0.000 0.212 92 R C 0.022 176.090 176.300 -0.387 0.000 0.897 92 R CA 0.741 56.638 56.100 -0.339 0.000 1.056 92 R CB 0.465 30.516 30.300 -0.415 0.000 1.046 92 R HN 0.483 nan 8.270 nan 0.000 0.513 93 T N -2.813 111.629 114.554 -0.187 0.000 2.841 93 T HA 0.855 5.206 4.350 0.000 0.000 0.296 93 T C -1.028 173.665 174.700 -0.011 0.000 1.166 93 T CA -0.844 61.201 62.100 -0.091 0.000 1.007 93 T CB 2.629 71.469 68.868 -0.047 0.000 1.253 93 T HN 0.055 nan 8.240 nan 0.000 0.511 94 A N 0.644 123.507 122.820 0.072 0.000 2.589 94 A HA 0.786 5.106 4.320 0.000 0.000 0.296 94 A C -0.637 177.027 177.584 0.134 0.000 1.062 94 A CA -0.864 51.215 52.037 0.070 0.000 0.686 94 A CB 1.646 20.754 19.000 0.180 0.000 1.282 94 A HN 0.943 nan 8.150 nan 0.000 0.404 95 T N 1.436 115.932 114.554 -0.097 0.000 2.861 95 T HA 0.700 5.050 4.350 0.000 0.000 0.287 95 T C -1.491 173.038 174.700 -0.285 0.000 1.003 95 T CA -0.016 62.081 62.100 -0.005 0.000 0.977 95 T CB 0.713 69.570 68.868 -0.018 0.000 0.996 95 T HN 0.420 nan 8.240 nan 0.000 0.448 96 Y N 0.836 121.255 120.300 0.199 0.000 2.536 96 Y HA 0.650 5.200 4.550 0.000 0.000 0.347 96 Y C 0.246 176.224 175.900 0.129 0.000 1.000 96 Y CA -1.352 56.866 58.100 0.196 0.000 1.051 96 Y CB 1.724 40.401 38.460 0.361 0.000 1.259 96 Y HN 0.463 nan 8.280 nan 0.000 0.468 97 R N 1.570 122.213 120.500 0.239 0.000 2.387 97 R HA 0.811 5.151 4.340 0.000 0.000 0.314 97 R C -2.212 174.199 176.300 0.186 0.000 0.958 97 R CA -0.583 55.616 56.100 0.166 0.000 0.846 97 R CB 1.092 31.448 30.300 0.093 0.000 1.147 97 R HN 0.576 nan 8.270 nan 0.000 0.447 98 V N 4.229 124.254 119.914 0.185 0.000 2.407 98 V HA 0.281 4.401 4.120 0.000 0.000 0.291 98 V C -0.508 175.620 176.094 0.057 0.000 1.018 98 V CA -0.788 61.562 62.300 0.083 0.000 0.842 98 V CB 1.585 33.359 31.823 -0.083 0.000 0.996 98 V HN 0.837 nan 8.190 nan 0.000 0.426 99 E N 3.138 123.364 120.200 0.042 0.000 2.200 99 E HA 0.462 4.812 4.350 0.000 0.000 0.283 99 E C -0.987 175.620 176.600 0.012 0.000 1.015 99 E CA -0.481 55.947 56.400 0.047 0.000 0.819 99 E CB 2.181 31.919 29.700 0.063 0.000 1.081 99 E HN 0.474 nan 8.360 nan 0.000 0.397 100 V N 4.799 124.718 119.914 0.008 0.000 2.333 100 V HA 0.218 4.338 4.120 0.000 0.000 0.274 100 V C 0.058 176.174 176.094 0.037 0.000 1.028 100 V CA -0.595 61.699 62.300 -0.011 0.000 0.851 100 V CB 0.806 32.603 31.823 -0.042 0.000 1.000 100 V HN 0.450 nan 8.190 nan 0.000 0.456 101 V N 2.179 122.114 119.914 0.035 0.000 2.769 101 V HA 0.949 5.069 4.120 0.000 0.000 0.312 101 V C -0.346 175.780 176.094 0.053 0.000 1.061 101 V CA -0.507 61.825 62.300 0.054 0.000 0.931 101 V CB 2.145 33.996 31.823 0.046 0.000 1.010 101 V HN 0.719 nan 8.190 nan 0.000 0.433 102 S N 2.022 117.759 115.700 0.062 0.000 2.668 102 S HA 0.490 4.960 4.470 0.000 0.000 0.277 102 S C -0.394 174.238 174.600 0.054 0.000 1.170 102 S CA -0.305 57.933 58.200 0.062 0.000 0.994 102 S CB 0.987 64.233 63.200 0.078 0.000 1.051 102 S HN 1.118 nan 8.310 nan 0.000 0.484 103 E N 2.644 122.871 120.200 0.045 0.000 2.228 103 E HA -0.228 4.122 4.350 0.000 0.000 0.213 103 E C 0.933 177.554 176.600 0.035 0.000 1.282 103 E CA 1.419 57.841 56.400 0.037 0.000 0.707 103 E CB -1.805 27.917 29.700 0.038 0.000 1.150 103 E HN 1.612 nan 8.360 nan 0.000 0.362 104 G N -0.293 108.527 108.800 0.034 0.000 2.184 104 G HA2 -0.383 3.577 3.960 0.000 0.000 0.264 104 G HA3 -0.383 3.577 3.960 0.000 0.000 0.264 104 G C 0.206 175.128 174.900 0.036 0.000 0.975 104 G CA 1.034 46.152 45.100 0.030 0.000 0.642 104 G HN 0.538 nan 8.290 nan 0.000 0.536 105 K N -0.546 119.883 120.400 0.049 0.000 2.259 105 K HA 0.803 5.123 4.320 0.000 0.000 0.249 105 K C -0.560 176.091 176.600 0.085 0.000 0.942 105 K CA -1.423 54.900 56.287 0.060 0.000 0.816 105 K CB 2.530 35.069 32.500 0.063 0.000 1.155 105 K HN 0.265 nan 8.250 nan 0.000 0.428 106 L N 3.768 125.054 121.223 0.105 0.000 2.325 106 L HA 0.083 4.423 4.340 0.000 0.000 0.284 106 L C 0.354 177.379 176.870 0.258 0.000 1.089 106 L CA 0.159 55.100 54.840 0.168 0.000 0.836 106 L CB 1.096 43.260 42.059 0.175 0.000 1.184 106 L HN 0.742 nan 8.230 nan 0.000 0.444 107 V N 4.717 124.749 119.914 0.197 0.000 2.725 107 V HA 0.395 4.515 4.120 0.000 0.000 0.247 107 V C 0.899 177.050 176.094 0.095 0.000 1.058 107 V CA 1.017 63.424 62.300 0.179 0.000 1.080 107 V CB -0.616 31.280 31.823 0.122 0.000 0.713 107 V HN 0.906 nan 8.190 nan 0.000 0.465 108 A N -0.444 122.365 122.820 -0.018 0.000 2.608 108 A HA 0.721 5.041 4.320 0.000 0.000 0.292 108 A C -2.075 175.364 177.584 -0.242 0.000 1.066 108 A CA -0.417 51.372 52.037 -0.414 0.000 0.676 108 A CB 1.616 20.406 19.000 -0.350 0.000 1.277 108 A HN 0.102 nan 8.150 nan 0.000 0.413 109 L N 0.977 121.964 121.223 -0.393 0.000 2.349 109 L HA 0.848 5.188 4.340 0.000 0.000 0.278 109 L C -1.455 175.354 176.870 -0.100 0.000 0.996 109 L CA -0.485 54.310 54.840 -0.075 0.000 0.825 109 L CB 1.201 43.333 42.059 0.121 0.000 1.243 109 L HN 0.725 nan 8.230 nan 0.000 0.412 110 F N 3.828 123.661 119.950 -0.194 0.000 2.458 110 F HA 0.760 5.287 4.527 0.000 0.000 0.336 110 F C -0.571 175.113 175.800 -0.193 0.000 1.114 110 F CA -0.117 57.740 58.000 -0.238 0.000 0.987 110 F CB 1.836 40.655 39.000 -0.301 0.000 1.130 110 F HN 0.514 nan 8.300 nan 0.000 0.458 111 T N 4.643 118.854 114.554 -0.571 0.000 2.840 111 T HA 0.711 5.061 4.350 0.000 0.000 0.287 111 T C -0.327 173.955 174.700 -0.697 0.000 0.991 111 T CA -0.733 61.140 62.100 -0.378 0.000 0.964 111 T CB 1.199 69.934 68.868 -0.222 0.000 0.954 111 T HN 0.940 nan 8.240 nan 0.000 0.438 112 G N 1.379 109.891 108.800 -0.481 0.000 2.659 112 G HA2 0.664 4.624 3.960 0.000 0.000 0.296 112 G HA3 0.664 4.624 3.960 0.000 0.000 0.296 112 G C -1.135 173.769 174.900 0.006 0.000 1.369 112 G CA -0.604 44.153 45.100 -0.571 0.000 0.937 112 G HN 0.582 nan 8.290 nan 0.000 0.485 113 T N 0.333 114.992 114.554 0.175 0.000 2.861 113 T HA 0.638 4.988 4.350 0.000 0.000 0.287 113 T C 0.184 175.165 174.700 0.468 0.000 1.003 113 T CA -0.435 61.867 62.100 0.337 0.000 0.977 113 T CB 1.569 70.535 68.868 0.164 0.000 0.996 113 T HN 1.048 nan 8.240 nan 0.000 0.448 114 V N 0.610 120.782 119.914 0.430 0.000 2.994 114 V HA 0.836 4.956 4.120 0.000 0.000 0.318 114 V C -0.929 175.312 176.094 0.244 0.000 1.085 114 V CA -1.204 61.281 62.300 0.307 0.000 0.998 114 V CB 1.607 33.513 31.823 0.139 0.000 1.063 114 V HN 0.745 nan 8.190 nan 0.000 0.447 115 F N 2.458 122.459 119.950 0.086 0.000 2.388 115 F HA 0.647 5.174 4.527 0.000 0.000 0.358 115 F C 0.544 176.366 175.800 0.036 0.000 1.122 115 F CA -0.843 57.192 58.000 0.059 0.000 1.056 115 F CB 1.193 40.222 39.000 0.048 0.000 1.155 115 F HN 0.545 nan 8.300 nan 0.000 0.461 116 R N 7.255 127.637 120.500 -0.197 0.000 2.248 116 R HA 0.393 4.733 4.340 0.000 0.000 0.328 116 R C -0.440 175.855 176.300 -0.008 0.000 1.067 116 R CA -0.415 55.642 56.100 -0.073 0.000 0.924 116 R CB 0.630 30.863 30.300 -0.112 0.000 1.013 116 R HN 0.676 nan 8.270 nan 0.000 0.454 117 L N 0.000 121.306 121.223 0.138 0.000 2.949 117 L HA 0.000 4.340 4.340 0.000 0.000 0.249 117 L CA 0.000 54.944 54.840 0.173 0.000 0.813 117 L CB 0.000 42.146 42.059 0.145 0.000 0.961 117 L HN 0.000 nan 8.230 nan 0.000 0.502