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 1vq7_1_O DATA FIRST_RESID 1 DATA SEQUENCE SKTNPRLSSL IADLKSAARS SGGAVWGDVA ERLEKPRRTH AEVNLGRIER DATA SEQUENCE YAQEDETVVV PGKVLGSGVL QKDVTVAAVD FSGTAETKID QVGEAVSLEQ DATA SEQUENCE AIENNPEGSH VRVIR 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.604 174.600 0.007 0.000 1.055 1 S CA 0.000 58.204 58.200 0.007 0.000 1.107 1 S CB 0.000 63.202 63.200 0.003 0.000 0.593 2 K N 0.924 121.332 120.400 0.014 0.000 2.276 2 K HA 0.400 4.720 4.320 -0.000 0.000 0.259 2 K C 0.948 177.554 176.600 0.010 0.000 1.001 2 K CA -0.083 56.213 56.287 0.016 0.000 0.927 2 K CB 0.721 33.239 32.500 0.030 0.000 0.969 2 K HN 0.301 nan 8.250 nan 0.000 0.490 3 T N 0.266 114.825 114.554 0.008 0.000 3.042 3 T HA -0.041 4.309 4.350 -0.000 0.000 0.245 3 T C 0.571 175.276 174.700 0.008 0.000 1.029 3 T CA 0.141 62.245 62.100 0.006 0.000 1.120 3 T CB 0.002 68.871 68.868 0.002 0.000 0.917 3 T HN 0.418 nan 8.240 nan 0.000 0.467 4 N N 2.436 121.144 118.700 0.012 0.000 2.438 4 N HA 0.073 4.813 4.740 -0.000 0.000 0.267 4 N C -2.115 173.402 175.510 0.012 0.000 1.222 4 N CA -1.577 51.480 53.050 0.013 0.000 0.930 4 N CB 1.598 40.096 38.487 0.018 0.000 1.083 4 N HN 0.053 nan 8.380 nan 0.000 0.476 5 P HA -0.087 nan 4.420 nan 0.000 0.218 5 P C 0.955 178.257 177.300 0.004 0.000 1.148 5 P CA 1.291 64.395 63.100 0.005 0.000 0.822 5 P CB 0.378 32.080 31.700 0.004 0.000 0.784 6 R N -0.819 119.685 120.500 0.006 0.000 2.055 6 R HA -0.042 4.298 4.340 -0.000 0.000 0.228 6 R C 2.256 178.558 176.300 0.003 0.000 1.143 6 R CA 1.019 57.121 56.100 0.003 0.000 0.945 6 R CB -1.627 28.676 30.300 0.006 0.000 0.841 6 R HN 0.139 nan 8.270 nan 0.000 0.429 7 L N 1.197 122.427 121.223 0.011 0.000 2.089 7 L HA -0.229 4.111 4.340 -0.000 0.000 0.213 7 L C 2.406 179.283 176.870 0.012 0.000 1.079 7 L CA 1.898 56.747 54.840 0.016 0.000 0.758 7 L CB -0.585 41.496 42.059 0.037 0.000 0.891 7 L HN 0.109 nan 8.230 nan 0.000 0.433 8 S N -1.414 114.293 115.700 0.012 0.000 2.348 8 S HA -0.189 4.281 4.470 -0.000 0.000 0.221 8 S C 2.073 176.673 174.600 -0.000 0.000 1.033 8 S CA 1.621 59.826 58.200 0.009 0.000 1.010 8 S CB -0.425 62.781 63.200 0.009 0.000 0.891 8 S HN 0.691 nan 8.310 nan 0.000 0.442 9 S N 1.819 117.516 115.700 -0.005 0.000 2.368 9 S HA -0.077 4.393 4.470 -0.000 0.000 0.225 9 S C 1.729 176.314 174.600 -0.024 0.000 1.030 9 S CA 1.248 59.440 58.200 -0.013 0.000 0.999 9 S CB -0.693 62.499 63.200 -0.014 0.000 0.844 9 S HN 0.493 nan 8.310 nan 0.000 0.459 10 L N 2.443 123.651 121.223 -0.026 0.000 1.971 10 L HA -0.111 4.229 4.340 -0.000 0.000 0.215 10 L C 1.952 178.794 176.870 -0.046 0.000 1.072 10 L CA 1.716 56.529 54.840 -0.044 0.000 0.758 10 L CB -0.925 41.112 42.059 -0.038 0.000 0.889 10 L HN 0.290 nan 8.230 nan 0.000 0.433 11 I N -0.204 120.350 120.570 -0.026 0.000 2.145 11 I HA -0.384 3.786 4.170 -0.000 0.000 0.244 11 I C 2.589 178.697 176.117 -0.014 0.000 1.075 11 I CA 1.517 62.808 61.300 -0.016 0.000 1.332 11 I CB -0.708 37.292 38.000 -0.000 0.000 1.033 11 I HN 0.473 nan 8.210 nan 0.000 0.410 12 A N 0.270 123.081 122.820 -0.015 0.000 1.933 12 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 12 A C 1.939 179.509 177.584 -0.024 0.000 1.175 12 A CA 1.981 54.010 52.037 -0.012 0.000 0.628 12 A CB -0.527 18.467 19.000 -0.010 0.000 0.814 12 A HN 0.359 nan 8.150 nan 0.000 0.444 13 D N 0.130 120.503 120.400 -0.044 0.000 2.097 13 D HA -0.115 4.525 4.640 -0.000 0.000 0.195 13 D C 1.907 178.153 176.300 -0.090 0.000 0.989 13 D CA 1.020 54.978 54.000 -0.069 0.000 0.827 13 D CB -0.420 40.324 40.800 -0.092 0.000 0.966 13 D HN 0.428 nan 8.370 nan 0.000 0.456 14 L N 0.574 121.740 121.223 -0.095 0.000 2.127 14 L HA -0.186 4.154 4.340 -0.000 0.000 0.211 14 L C 2.350 179.232 176.870 0.021 0.000 1.089 14 L CA 1.228 56.019 54.840 -0.082 0.000 0.757 14 L CB -0.167 41.874 42.059 -0.030 0.000 0.899 14 L HN -0.009 nan 8.230 nan 0.000 0.434 15 K N -1.117 119.293 120.400 0.018 0.000 2.062 15 K HA -0.131 4.189 4.320 -0.000 0.000 0.205 15 K C 2.412 179.034 176.600 0.037 0.000 1.051 15 K CA 1.366 57.676 56.287 0.038 0.000 0.941 15 K CB -0.184 32.330 32.500 0.023 0.000 0.719 15 K HN 0.090 nan 8.250 nan 0.000 0.440 16 S N 0.670 116.377 115.700 0.012 0.000 2.356 16 S HA -0.151 4.319 4.470 -0.000 0.000 0.223 16 S C 2.052 176.668 174.600 0.027 0.000 1.032 16 S CA 1.311 59.517 58.200 0.011 0.000 1.005 16 S CB -0.187 63.008 63.200 -0.009 0.000 0.867 16 S HN 0.392 nan 8.310 nan 0.000 0.449 17 A N 0.952 123.781 122.820 0.016 0.000 1.933 17 A HA 0.194 4.514 4.320 -0.000 0.000 0.218 17 A C 2.324 180.024 177.584 0.193 0.000 1.175 17 A CA 1.766 53.838 52.037 0.057 0.000 0.628 17 A CB -1.071 17.869 19.000 -0.099 0.000 0.814 17 A HN 0.688 nan 8.150 nan 0.000 0.444 18 A N -0.633 122.308 122.820 0.201 0.000 2.066 18 A HA -0.013 4.307 4.320 -0.000 0.000 0.218 18 A C 2.187 179.835 177.584 0.105 0.000 1.157 18 A CA 1.196 53.351 52.037 0.197 0.000 0.670 18 A CB -0.260 18.848 19.000 0.179 0.000 0.804 18 A HN 0.553 nan 8.150 nan 0.000 0.453 19 R N -0.972 119.575 120.500 0.079 0.000 2.128 19 R HA 0.101 4.441 4.340 -0.000 0.000 0.211 19 R C 2.256 178.583 176.300 0.046 0.000 1.067 19 R CA 1.160 57.290 56.100 0.050 0.000 1.010 19 R CB -0.119 30.203 30.300 0.037 0.000 0.922 19 R HN 0.427 nan 8.270 nan 0.000 0.457 20 S N 0.457 116.188 115.700 0.052 0.000 2.327 20 S HA 0.043 4.513 4.470 -0.000 0.000 0.213 20 S C 0.987 175.620 174.600 0.054 0.000 1.032 20 S CA 0.422 58.648 58.200 0.044 0.000 0.960 20 S CB 0.069 63.292 63.200 0.039 0.000 0.900 20 S HN 0.146 nan 8.310 nan 0.000 0.469 21 S N 0.536 116.284 115.700 0.081 0.000 2.617 21 S HA 0.351 4.821 4.470 -0.000 0.000 0.255 21 S C 1.149 175.789 174.600 0.066 0.000 1.318 21 S CA -0.048 58.206 58.200 0.089 0.000 0.978 21 S CB 0.277 63.568 63.200 0.152 0.000 0.961 21 S HN 0.537 nan 8.310 nan 0.000 0.582 22 G N -0.172 108.655 108.800 0.045 0.000 3.591 22 G HA2 0.454 4.414 3.960 -0.000 0.000 0.282 22 G HA3 0.454 4.414 3.960 -0.000 0.000 0.282 22 G C 0.456 175.347 174.900 -0.015 0.000 1.238 22 G CA -0.240 44.868 45.100 0.013 0.000 0.993 22 G HN 0.735 nan 8.290 nan 0.000 0.542 23 G N -1.654 107.146 108.800 -0.001 0.000 2.616 23 G HA2 0.501 4.461 3.960 -0.000 0.000 0.268 23 G HA3 0.501 4.461 3.960 -0.000 0.000 0.268 23 G C 0.630 175.480 174.900 -0.084 0.000 1.213 23 G CA 0.323 45.366 45.100 -0.096 0.000 0.926 23 G HN 0.584 nan 8.290 nan 0.000 0.523 24 A N -1.420 121.304 122.820 -0.160 0.000 2.167 24 A HA 0.292 4.612 4.320 -0.000 0.000 0.184 24 A C 2.050 179.556 177.584 -0.130 0.000 1.675 24 A CA 1.198 53.172 52.037 -0.106 0.000 1.215 24 A CB -0.292 18.647 19.000 -0.102 0.000 1.427 24 A HN 1.335 nan 8.150 nan 0.000 0.457 25 V N -3.125 116.622 119.914 -0.277 0.000 2.379 25 V HA -0.156 3.964 4.120 -0.000 0.000 0.245 25 V C 2.086 178.126 176.094 -0.090 0.000 1.044 25 V CA 1.652 63.778 62.300 -0.290 0.000 1.036 25 V CB -1.549 29.936 31.823 -0.563 0.000 0.664 25 V HN 0.649 nan 8.190 nan 0.000 0.453 26 W N 1.571 122.862 121.300 -0.015 0.000 2.335 26 W HA 0.033 4.692 4.660 -0.000 0.000 0.311 26 W C 2.707 179.215 176.519 -0.018 0.000 1.213 26 W CA 0.653 57.989 57.345 -0.015 0.000 1.274 26 W CB -0.733 28.721 29.460 -0.009 0.000 1.148 26 W HN 0.364 nan 8.180 nan 0.000 0.498 27 G N -0.480 108.446 108.800 0.210 0.000 2.471 27 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.219 27 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.219 27 G C 0.834 175.774 174.900 0.068 0.000 1.125 27 G CA 1.361 46.528 45.100 0.112 0.000 0.775 27 G HN 0.285 nan 8.290 nan 0.000 0.548 28 D N -0.318 120.112 120.400 0.050 0.000 2.091 28 D HA -0.086 4.554 4.640 -0.000 0.000 0.199 28 D C 2.583 178.901 176.300 0.029 0.000 0.980 28 D CA 0.847 54.857 54.000 0.017 0.000 0.831 28 D CB 0.047 40.835 40.800 -0.021 0.000 0.987 28 D HN 0.079 nan 8.370 nan 0.000 0.460 29 V N 0.806 120.761 119.914 0.069 0.000 2.343 29 V HA -0.204 3.916 4.120 -0.000 0.000 0.247 29 V C 2.509 178.618 176.094 0.025 0.000 1.051 29 V CA 1.692 64.028 62.300 0.060 0.000 1.036 29 V CB -0.835 31.080 31.823 0.155 0.000 0.654 29 V HN 0.353 nan 8.190 nan 0.000 0.451 30 A N -0.460 122.394 122.820 0.057 0.000 1.940 30 A HA -0.281 4.039 4.320 -0.000 0.000 0.219 30 A C 2.184 179.775 177.584 0.012 0.000 1.176 30 A CA 2.095 54.149 52.037 0.029 0.000 0.631 30 A CB -0.465 18.564 19.000 0.048 0.000 0.814 30 A HN 0.631 nan 8.150 nan 0.000 0.446 31 E N -1.211 119.000 120.200 0.018 0.000 2.072 31 E HA -0.190 4.160 4.350 -0.000 0.000 0.191 31 E C 2.301 178.907 176.600 0.010 0.000 0.985 31 E CA 1.133 57.542 56.400 0.015 0.000 0.801 31 E CB -0.084 29.626 29.700 0.015 0.000 0.750 31 E HN 0.446 nan 8.360 nan 0.000 0.452 32 R N 1.200 121.692 120.500 -0.014 0.000 2.115 32 R HA -0.033 4.307 4.340 -0.000 0.000 0.226 32 R C 1.896 178.133 176.300 -0.106 0.000 1.100 32 R CA 1.071 57.153 56.100 -0.030 0.000 0.980 32 R CB -0.525 29.745 30.300 -0.050 0.000 0.875 32 R HN 0.179 nan 8.270 nan 0.000 0.445 33 L N 0.022 121.138 121.223 -0.179 0.000 2.217 33 L HA -0.017 4.323 4.340 -0.000 0.000 0.211 33 L C 2.004 178.915 176.870 0.069 0.000 1.107 33 L CA 1.306 55.961 54.840 -0.308 0.000 0.783 33 L CB -0.335 41.609 42.059 -0.193 0.000 0.919 33 L HN 0.294 nan 8.230 nan 0.000 0.442 34 E N -0.032 120.209 120.200 0.067 0.000 2.274 34 E HA -0.068 4.282 4.350 -0.000 0.000 0.194 34 E C 0.541 177.218 176.600 0.129 0.000 0.996 34 E CA 0.449 56.904 56.400 0.091 0.000 0.840 34 E CB 0.313 30.043 29.700 0.049 0.000 0.772 34 E HN 0.351 nan 8.360 nan 0.000 0.491 35 K N 1.155 121.656 120.400 0.167 0.000 2.219 35 K HA 0.144 4.464 4.320 -0.000 0.000 0.258 35 K C -2.522 174.167 176.600 0.148 0.000 1.008 35 K CA -1.884 54.489 56.287 0.143 0.000 0.928 35 K CB 0.272 32.847 32.500 0.126 0.000 0.983 35 K HN -0.188 nan 8.250 nan 0.000 0.484 36 P HA -0.079 nan 4.420 nan 0.000 0.263 36 P C 0.033 177.124 177.300 -0.347 0.000 1.168 36 P CA 0.519 63.552 63.100 -0.112 0.000 0.759 36 P CB 0.421 32.085 31.700 -0.059 0.000 0.782 37 R N 3.234 123.431 120.500 -0.505 0.000 2.133 37 R HA -0.261 4.079 4.340 -0.000 0.000 0.247 37 R C 2.273 178.362 176.300 -0.350 0.000 1.151 37 R CA 2.031 57.715 56.100 -0.694 0.000 0.971 37 R CB -0.433 29.665 30.300 -0.336 0.000 0.866 37 R HN 0.583 nan 8.270 nan 0.000 0.447 38 R N 0.333 120.725 120.500 -0.180 0.000 2.159 38 R HA -0.092 4.248 4.340 -0.000 0.000 0.237 38 R C 1.919 178.198 176.300 -0.035 0.000 1.131 38 R CA 1.873 57.925 56.100 -0.080 0.000 0.982 38 R CB -0.797 29.472 30.300 -0.051 0.000 0.868 38 R HN 0.263 nan 8.270 nan 0.000 0.453 39 T N -2.228 112.313 114.554 -0.023 0.000 3.014 39 T HA -0.022 4.328 4.350 -0.000 0.000 0.263 39 T C 0.722 175.512 174.700 0.151 0.000 1.078 39 T CA 0.021 62.157 62.100 0.061 0.000 1.135 39 T CB -0.547 68.368 68.868 0.079 0.000 0.895 39 T HN 0.380 nan 8.240 nan 0.000 0.480 40 H N 1.629 120.696 119.070 -0.005 0.000 2.983 40 H HA 0.388 4.944 4.556 0.000 0.000 0.361 40 H C 0.774 176.095 175.328 -0.011 0.000 1.145 40 H CA -0.409 55.633 56.048 -0.009 0.000 1.404 40 H CB 0.340 30.095 29.762 -0.012 0.000 1.356 40 H HN 0.497 nan 8.280 nan 0.000 0.612 41 A N 2.164 125.041 122.820 0.094 0.000 2.407 41 A HA 0.172 4.492 4.320 -0.000 0.000 0.248 41 A C -0.086 177.514 177.584 0.026 0.000 1.082 41 A CA -0.343 51.717 52.037 0.038 0.000 0.785 41 A CB 0.255 19.257 19.000 0.002 0.000 1.020 41 A HN 0.835 nan 8.150 nan 0.000 0.489 42 E N 1.234 121.444 120.200 0.017 0.000 2.621 42 E HA 0.414 4.764 4.350 -0.000 0.000 0.263 42 E C -1.442 175.163 176.600 0.007 0.000 1.033 42 E CA -0.346 56.058 56.400 0.007 0.000 0.778 42 E CB 1.628 31.336 29.700 0.014 0.000 1.426 42 E HN 0.427 nan 8.360 nan 0.000 0.394 43 V N 1.384 121.297 119.914 -0.002 0.000 2.667 43 V HA 0.444 4.564 4.120 -0.000 0.000 0.308 43 V C 0.203 176.305 176.094 0.013 0.000 1.048 43 V CA -1.141 61.166 62.300 0.011 0.000 0.928 43 V CB 1.800 33.634 31.823 0.018 0.000 1.004 43 V HN 0.506 nan 8.190 nan 0.000 0.444 44 N N 1.551 120.263 118.700 0.020 0.000 2.482 44 N HA 0.492 5.232 4.740 -0.000 0.000 0.279 44 N C 1.115 176.638 175.510 0.022 0.000 1.182 44 N CA -0.653 52.410 53.050 0.021 0.000 0.969 44 N CB 2.172 40.669 38.487 0.016 0.000 1.201 44 N HN 0.560 nan 8.380 nan 0.000 0.523 45 L N 0.681 121.921 121.223 0.027 0.000 2.043 45 L HA -0.174 4.166 4.340 -0.000 0.000 0.212 45 L C 2.384 179.254 176.870 -0.000 0.000 1.075 45 L CA 1.686 56.541 54.840 0.025 0.000 0.752 45 L CB -0.941 41.135 42.059 0.028 0.000 0.891 45 L HN 0.702 nan 8.230 nan 0.000 0.432 46 G N -0.222 108.571 108.800 -0.011 0.000 2.550 46 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.222 46 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.222 46 G C 1.806 176.661 174.900 -0.076 0.000 1.113 46 G CA 1.103 46.180 45.100 -0.038 0.000 0.748 46 G HN 0.334 nan 8.290 nan 0.000 0.585 47 R N -0.229 120.242 120.500 -0.049 0.000 2.127 47 R HA 0.181 4.521 4.340 -0.000 0.000 0.217 47 R C 2.544 178.807 176.300 -0.062 0.000 1.074 47 R CA 0.486 56.546 56.100 -0.067 0.000 0.991 47 R CB -0.184 30.140 30.300 0.040 0.000 0.895 47 R HN 0.440 nan 8.270 nan 0.000 0.450 48 I N 0.772 121.338 120.570 -0.006 0.000 2.202 48 I HA -0.224 3.946 4.170 -0.000 0.000 0.242 48 I C 2.331 178.438 176.117 -0.016 0.000 1.091 48 I CA 1.237 62.552 61.300 0.024 0.000 1.368 48 I CB -0.329 37.698 38.000 0.046 0.000 1.058 48 I HN 0.189 nan 8.210 nan 0.000 0.410 49 E N 1.606 121.782 120.200 -0.041 0.000 2.130 49 E HA -0.288 4.062 4.350 -0.000 0.000 0.196 49 E C 2.224 178.758 176.600 -0.109 0.000 0.998 49 E CA 1.650 58.017 56.400 -0.054 0.000 0.806 49 E CB -0.232 29.437 29.700 -0.053 0.000 0.738 49 E HN 0.252 nan 8.360 nan 0.000 0.459 50 R N -1.500 118.861 120.500 -0.232 0.000 2.090 50 R HA -0.066 4.274 4.340 -0.000 0.000 0.228 50 R C 1.145 177.190 176.300 -0.425 0.000 1.110 50 R CA 1.444 57.285 56.100 -0.432 0.000 0.973 50 R CB -0.066 29.769 30.300 -0.774 0.000 0.869 50 R HN 0.362 nan 8.270 nan 0.000 0.440 51 Y N -1.072 119.235 120.300 0.012 0.000 2.557 51 Y HA 0.438 4.988 4.550 -0.000 0.000 0.247 51 Y C 0.252 176.160 175.900 0.013 0.000 1.164 51 Y CA -0.753 57.353 58.100 0.010 0.000 1.218 51 Y CB 1.012 39.477 38.460 0.007 0.000 1.210 51 Y HN 0.045 nan 8.280 nan 0.000 0.529 52 A N 1.540 124.427 122.820 0.110 0.000 2.295 52 A HA 0.672 4.992 4.320 -0.000 0.000 0.318 52 A C -0.408 177.213 177.584 0.062 0.000 1.134 52 A CA -0.509 51.578 52.037 0.084 0.000 0.827 52 A CB 0.677 19.715 19.000 0.064 0.000 1.136 52 A HN 0.391 nan 8.150 nan 0.000 0.493 53 Q N 1.131 120.965 119.800 0.057 0.000 2.331 53 Q HA 0.514 4.854 4.340 -0.000 0.000 0.272 53 Q C -1.090 174.934 176.000 0.040 0.000 1.062 53 Q CA -0.725 55.105 55.803 0.045 0.000 0.806 53 Q CB 1.457 30.224 28.738 0.047 0.000 1.312 53 Q HN 0.687 nan 8.270 nan 0.000 0.431 54 E N 1.677 121.894 120.200 0.029 0.000 2.467 54 E HA -0.138 4.212 4.350 -0.000 0.000 0.264 54 E C -0.392 176.220 176.600 0.020 0.000 1.020 54 E CA 0.907 57.321 56.400 0.022 0.000 0.945 54 E CB 0.234 29.942 29.700 0.014 0.000 0.942 54 E HN 0.740 nan 8.360 nan 0.000 0.449 55 D N 0.784 121.193 120.400 0.015 0.000 3.046 55 D HA -0.205 4.435 4.640 -0.000 0.000 0.210 55 D C -0.243 176.069 176.300 0.019 0.000 1.124 55 D CA 1.331 55.330 54.000 -0.001 0.000 0.986 55 D CB -0.645 40.138 40.800 -0.028 0.000 1.118 55 D HN 0.568 nan 8.370 nan 0.000 0.416 56 E N 0.718 120.947 120.200 0.049 0.000 2.182 56 E HA 0.276 4.626 4.350 -0.000 0.000 0.258 56 E C -0.843 175.802 176.600 0.074 0.000 0.879 56 E CA -0.297 56.150 56.400 0.079 0.000 0.754 56 E CB 0.913 30.659 29.700 0.076 0.000 1.162 56 E HN -0.174 nan 8.360 nan 0.000 0.419 57 T N 3.221 117.826 114.554 0.086 0.000 2.817 57 T HA 0.072 4.422 4.350 -0.000 0.000 0.295 57 T C 0.057 174.809 174.700 0.086 0.000 0.958 57 T CA -0.230 61.926 62.100 0.093 0.000 1.157 57 T CB 0.524 69.463 68.868 0.119 0.000 0.898 57 T HN 0.215 nan 8.240 nan 0.000 0.536 58 V N 5.376 125.346 119.914 0.093 0.000 2.488 58 V HA 0.195 4.315 4.120 -0.000 0.000 0.277 58 V C 0.342 176.496 176.094 0.100 0.000 1.046 58 V CA -0.384 61.968 62.300 0.086 0.000 0.986 58 V CB 1.178 33.055 31.823 0.090 0.000 0.989 58 V HN 0.614 nan 8.190 nan 0.000 0.475 59 V N 6.344 126.305 119.914 0.078 0.000 2.378 59 V HA 0.368 4.488 4.120 -0.000 0.000 0.288 59 V C -0.179 175.947 176.094 0.052 0.000 1.016 59 V CA -0.451 61.907 62.300 0.096 0.000 0.840 59 V CB 2.006 33.899 31.823 0.117 0.000 0.994 59 V HN 0.618 nan 8.190 nan 0.000 0.431 60 V N 8.368 128.297 119.914 0.025 0.000 2.328 60 V HA 0.345 4.465 4.120 -0.000 0.000 0.278 60 V C -1.787 174.283 176.094 -0.040 0.000 1.021 60 V CA -1.540 60.746 62.300 -0.022 0.000 0.838 60 V CB 1.908 33.685 31.823 -0.076 0.000 0.999 60 V HN 0.760 nan 8.190 nan 0.000 0.447 61 P HA 0.276 nan 4.420 nan 0.000 0.225 61 P C 0.410 177.637 177.300 -0.122 0.000 1.768 61 P CA 0.633 63.691 63.100 -0.071 0.000 0.943 61 P CB 0.566 32.230 31.700 -0.059 0.000 1.936 62 G N 0.208 108.944 108.800 -0.106 0.000 2.725 62 G HA2 0.205 4.165 3.960 -0.000 0.000 0.098 62 G HA3 0.205 4.165 3.960 -0.000 0.000 0.098 62 G C -1.619 173.214 174.900 -0.111 0.000 1.188 62 G CA -0.407 44.647 45.100 -0.077 0.000 1.237 62 G HN 0.273 nan 8.290 nan 0.000 0.596 63 K N -0.018 120.322 120.400 -0.101 0.000 2.422 63 K HA 0.677 4.997 4.320 -0.000 0.000 0.251 63 K C -1.397 175.105 176.600 -0.164 0.000 0.933 63 K CA -0.579 55.609 56.287 -0.165 0.000 0.798 63 K CB 2.574 35.028 32.500 -0.076 0.000 1.238 63 K HN 0.300 nan 8.250 nan 0.000 0.428 64 V N 5.257 125.014 119.914 -0.261 0.000 2.427 64 V HA 0.402 4.522 4.120 -0.000 0.000 0.286 64 V C -0.167 175.922 176.094 -0.009 0.000 1.034 64 V CA -0.764 61.458 62.300 -0.130 0.000 0.893 64 V CB 1.122 32.856 31.823 -0.148 0.000 0.982 64 V HN 0.640 nan 8.190 nan 0.000 0.452 65 L N 3.203 124.437 121.223 0.019 0.000 2.330 65 L HA 0.590 4.930 4.340 -0.000 0.000 0.271 65 L C 1.342 178.243 176.870 0.052 0.000 1.013 65 L CA -0.618 54.246 54.840 0.039 0.000 0.816 65 L CB 1.520 43.593 42.059 0.023 0.000 1.287 65 L HN 0.740 nan 8.230 nan 0.000 0.435 66 G N 0.330 109.162 108.800 0.054 0.000 3.295 66 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.231 66 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.231 66 G C 0.409 175.328 174.900 0.031 0.000 1.277 66 G CA 0.060 45.189 45.100 0.048 0.000 1.013 66 G HN 0.416 nan 8.290 nan 0.000 0.509 67 S N -0.283 115.433 115.700 0.026 0.000 2.525 67 S HA 0.667 5.137 4.470 -0.000 0.000 0.278 67 S C 0.701 175.309 174.600 0.013 0.000 1.234 67 S CA 0.679 58.889 58.200 0.017 0.000 1.058 67 S CB 0.691 63.900 63.200 0.014 0.000 0.983 67 S HN 1.488 nan 8.310 nan 0.000 0.495 68 G N 2.157 110.961 108.800 0.008 0.000 2.582 68 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.222 68 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.222 68 G C -1.341 173.561 174.900 0.002 0.000 1.311 68 G CA -0.396 44.705 45.100 0.001 0.000 0.915 68 G HN 1.216 nan 8.290 nan 0.000 0.528 69 V N 0.178 120.090 119.914 -0.004 0.000 2.588 69 V HA 0.713 4.833 4.120 -0.000 0.000 0.304 69 V C -0.354 175.737 176.094 -0.005 0.000 1.042 69 V CA -0.583 61.715 62.300 -0.003 0.000 0.877 69 V CB 1.558 33.377 31.823 -0.007 0.000 0.996 69 V HN 1.173 nan 8.190 nan 0.000 0.425 70 L N 4.241 125.465 121.223 0.002 0.000 2.319 70 L HA 0.526 4.866 4.340 -0.000 0.000 0.281 70 L C 0.554 177.426 176.870 0.002 0.000 1.005 70 L CA 0.695 55.537 54.840 0.004 0.000 0.828 70 L CB 1.693 43.763 42.059 0.018 0.000 1.227 70 L HN 0.736 nan 8.230 nan 0.000 0.415 71 Q N 2.558 122.357 119.800 -0.002 0.000 2.481 71 Q HA 0.213 4.553 4.340 -0.000 0.000 0.219 71 Q C -0.123 175.878 176.000 0.002 0.000 0.920 71 Q CA -0.006 55.796 55.803 -0.001 0.000 0.915 71 Q CB 0.398 29.133 28.738 -0.005 0.000 1.057 71 Q HN 0.548 nan 8.270 nan 0.000 0.581 72 K N 2.320 122.721 120.400 0.002 0.000 2.561 72 K HA -0.087 4.233 4.320 -0.000 0.000 0.280 72 K C -0.402 176.205 176.600 0.012 0.000 0.975 72 K CA 0.352 56.644 56.287 0.007 0.000 1.024 72 K CB 0.193 32.700 32.500 0.010 0.000 0.883 72 K HN 0.027 nan 8.250 nan 0.000 0.496 73 D N 3.399 123.806 120.400 0.011 0.000 2.558 73 D HA 0.131 4.771 4.640 -0.000 0.000 0.221 73 D C -0.743 175.568 176.300 0.019 0.000 1.143 73 D CA -0.541 53.467 54.000 0.012 0.000 1.010 73 D CB 0.091 40.895 40.800 0.007 0.000 1.068 73 D HN 0.240 nan 8.370 nan 0.000 0.511 74 V N 0.181 120.111 119.914 0.027 0.000 2.815 74 V HA 0.639 4.759 4.120 -0.000 0.000 0.314 74 V C 0.434 176.557 176.094 0.048 0.000 1.064 74 V CA -0.886 61.437 62.300 0.039 0.000 0.952 74 V CB 1.732 33.584 31.823 0.048 0.000 1.020 74 V HN 0.185 nan 8.190 nan 0.000 0.439 75 T N 3.017 117.606 114.554 0.057 0.000 2.743 75 T HA 0.560 4.910 4.350 -0.000 0.000 0.293 75 T C -0.228 174.536 174.700 0.106 0.000 0.945 75 T CA -0.086 62.055 62.100 0.069 0.000 1.030 75 T CB 0.946 69.853 68.868 0.066 0.000 0.912 75 T HN 0.654 nan 8.240 nan 0.000 0.483 76 V N 3.064 123.063 119.914 0.142 0.000 2.435 76 V HA 0.766 4.886 4.120 -0.000 0.000 0.290 76 V C 0.111 176.392 176.094 0.312 0.000 1.030 76 V CA -0.979 61.450 62.300 0.215 0.000 0.881 76 V CB 1.471 33.460 31.823 0.276 0.000 0.983 76 V HN 0.999 nan 8.190 nan 0.000 0.445 77 A N 3.938 126.909 122.820 0.252 0.000 2.319 77 A HA 0.961 5.281 4.320 -0.000 0.000 0.310 77 A C -0.158 177.494 177.584 0.114 0.000 1.152 77 A CA -0.101 52.091 52.037 0.258 0.000 0.783 77 A CB 1.250 20.377 19.000 0.212 0.000 1.184 77 A HN 1.348 nan 8.150 nan 0.000 0.474 78 A N 1.635 124.450 122.820 -0.008 0.000 2.532 78 A HA 0.671 4.991 4.320 -0.000 0.000 0.290 78 A C 0.679 178.152 177.584 -0.185 0.000 1.143 78 A CA -0.181 51.680 52.037 -0.292 0.000 0.728 78 A CB 0.354 18.849 19.000 -0.841 0.000 1.317 78 A HN 1.105 nan 8.150 nan 0.000 0.414 79 V N 0.024 119.835 119.914 -0.171 0.000 2.515 79 V HA 0.047 4.167 4.120 -0.000 0.000 0.250 79 V C 0.654 176.712 176.094 -0.060 0.000 1.058 79 V CA 2.537 64.789 62.300 -0.081 0.000 1.064 79 V CB -0.855 30.928 31.823 -0.066 0.000 0.675 79 V HN 0.942 nan 8.190 nan 0.000 0.461 80 D N -2.865 117.422 120.400 -0.189 0.000 2.694 80 D HA 0.439 5.079 4.640 -0.000 0.000 0.260 80 D C -1.694 174.420 176.300 -0.309 0.000 1.250 80 D CA -0.566 53.394 54.000 -0.067 0.000 0.763 80 D CB 1.302 42.114 40.800 0.020 0.000 1.311 80 D HN -0.095 nan 8.370 nan 0.000 0.420 81 F N 0.408 120.369 119.950 0.017 0.000 2.588 81 F HA 0.528 5.055 4.527 -0.000 0.000 0.314 81 F C 0.720 176.529 175.800 0.015 0.000 1.069 81 F CA -0.913 57.097 58.000 0.017 0.000 0.931 81 F CB 1.863 40.872 39.000 0.015 0.000 1.260 81 F HN 0.240 nan 8.300 nan 0.000 0.465 82 S N 0.059 115.874 115.700 0.191 0.000 2.614 82 S HA 0.402 4.872 4.470 -0.000 0.000 0.265 82 S C 1.229 175.900 174.600 0.119 0.000 1.303 82 S CA -0.155 58.115 58.200 0.116 0.000 1.000 82 S CB 1.162 64.409 63.200 0.078 0.000 0.935 82 S HN 0.958 nan 8.310 nan 0.000 0.551 83 G N 0.721 109.566 108.800 0.074 0.000 2.440 83 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.218 83 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.218 83 G C 1.214 176.139 174.900 0.041 0.000 1.154 83 G CA 1.303 46.433 45.100 0.050 0.000 0.767 83 G HN 0.744 nan 8.290 nan 0.000 0.552 84 T N 1.433 116.014 114.554 0.045 0.000 2.812 84 T HA 0.121 4.471 4.350 -0.000 0.000 0.264 84 T C 2.850 177.579 174.700 0.049 0.000 1.042 84 T CA 1.322 63.444 62.100 0.037 0.000 1.140 84 T CB -0.365 68.522 68.868 0.033 0.000 0.870 84 T HN 0.374 nan 8.240 nan 0.000 0.445 85 A N 1.606 124.476 122.820 0.084 0.000 1.873 85 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 85 A C 2.172 179.818 177.584 0.104 0.000 1.193 85 A CA 2.167 54.276 52.037 0.121 0.000 0.629 85 A CB -0.762 18.355 19.000 0.194 0.000 0.826 85 A HN 0.608 nan 8.150 nan 0.000 0.447 86 E N -1.148 119.096 120.200 0.074 0.000 2.153 86 E HA -0.144 4.206 4.350 -0.000 0.000 0.194 86 E C 1.925 178.481 176.600 -0.073 0.000 0.988 86 E CA 1.516 57.859 56.400 -0.094 0.000 0.811 86 E CB -0.116 29.485 29.700 -0.165 0.000 0.746 86 E HN 0.599 nan 8.360 nan 0.000 0.466 87 T N 0.684 115.223 114.554 -0.024 0.000 2.668 87 T HA -0.114 4.236 4.350 -0.000 0.000 0.262 87 T C 1.636 176.327 174.700 -0.016 0.000 1.045 87 T CA 1.431 63.518 62.100 -0.022 0.000 1.152 87 T CB -0.100 68.764 68.868 -0.007 0.000 0.864 87 T HN 0.163 nan 8.240 nan 0.000 0.419 88 K N 0.752 121.153 120.400 0.002 0.000 2.044 88 K HA -0.054 4.266 4.320 -0.000 0.000 0.210 88 K C 2.246 178.848 176.600 0.003 0.000 1.049 88 K CA 1.368 57.660 56.287 0.007 0.000 0.927 88 K CB -0.483 32.028 32.500 0.019 0.000 0.713 88 K HN 0.314 nan 8.250 nan 0.000 0.443 89 I N 1.606 122.181 120.570 0.008 0.000 2.264 89 I HA -0.270 3.900 4.170 -0.000 0.000 0.248 89 I C 1.261 177.364 176.117 -0.023 0.000 1.111 89 I CA 1.237 62.540 61.300 0.005 0.000 1.382 89 I CB -0.254 37.758 38.000 0.020 0.000 1.060 89 I HN 0.143 nan 8.210 nan 0.000 0.418 90 D N 0.112 120.484 120.400 -0.046 0.000 2.355 90 D HA -0.087 4.553 4.640 -0.000 0.000 0.218 90 D C 2.025 178.307 176.300 -0.029 0.000 1.004 90 D CA 0.571 54.541 54.000 -0.050 0.000 0.880 90 D CB 0.028 40.786 40.800 -0.071 0.000 0.911 90 D HN 0.455 nan 8.370 nan 0.000 0.528 91 Q N -0.282 119.506 119.800 -0.019 0.000 2.331 91 Q HA 0.000 4.340 4.340 -0.000 0.000 0.203 91 Q C 1.802 177.797 176.000 -0.009 0.000 0.944 91 Q CA 0.760 56.556 55.803 -0.013 0.000 0.892 91 Q CB 0.693 29.426 28.738 -0.008 0.000 0.983 91 Q HN 0.310 nan 8.270 nan 0.000 0.482 92 V N -5.982 113.928 119.914 -0.006 0.000 3.485 92 V HA 0.516 4.636 4.120 -0.000 0.000 0.280 92 V C 0.590 176.683 176.094 -0.000 0.000 1.495 92 V CA 0.380 62.678 62.300 -0.002 0.000 1.018 92 V CB 0.740 32.564 31.823 0.001 0.000 0.818 92 V HN 0.173 nan 8.190 nan 0.000 0.436 93 G N -0.014 108.784 108.800 -0.003 0.000 3.100 93 G HA2 0.626 4.586 3.960 -0.000 0.000 0.174 93 G HA3 0.626 4.586 3.960 -0.000 0.000 0.174 93 G C -1.450 173.443 174.900 -0.012 0.000 1.136 93 G CA 0.035 45.135 45.100 0.001 0.000 0.881 93 G HN 0.288 nan 8.290 nan 0.000 0.616 94 E N -0.531 119.663 120.200 -0.010 0.000 2.307 94 E HA 0.550 4.900 4.350 -0.000 0.000 0.280 94 E C -0.898 175.671 176.600 -0.052 0.000 0.900 94 E CA -0.797 55.581 56.400 -0.037 0.000 0.790 94 E CB 1.848 31.536 29.700 -0.021 0.000 1.261 94 E HN 0.710 nan 8.360 nan 0.000 0.405 95 A N 3.417 126.138 122.820 -0.164 0.000 2.289 95 A HA 0.628 4.948 4.320 -0.000 0.000 0.298 95 A C -0.668 176.729 177.584 -0.312 0.000 1.208 95 A CA -0.333 51.487 52.037 -0.362 0.000 0.845 95 A CB 0.740 19.235 19.000 -0.842 0.000 1.125 95 A HN 0.326 nan 8.150 nan 0.000 0.517 96 V N 1.802 121.678 119.914 -0.063 0.000 3.040 96 V HA 0.614 4.734 4.120 -0.000 0.000 0.312 96 V C 0.481 176.714 176.094 0.233 0.000 1.115 96 V CA -0.369 61.955 62.300 0.041 0.000 0.998 96 V CB 2.261 34.123 31.823 0.066 0.000 1.042 96 V HN 1.111 nan 8.190 nan 0.000 0.433 97 S N 1.852 117.642 115.700 0.150 0.000 2.610 97 S HA 0.419 4.889 4.470 -0.000 0.000 0.273 97 S C 0.685 175.328 174.600 0.072 0.000 1.274 97 S CA -0.455 57.843 58.200 0.164 0.000 1.023 97 S CB 1.112 64.367 63.200 0.092 0.000 0.962 97 S HN 0.433 nan 8.310 nan 0.000 0.523 98 L N 1.782 123.022 121.223 0.028 0.000 2.131 98 L HA 0.021 4.361 4.340 -0.000 0.000 0.210 98 L C 2.457 179.219 176.870 -0.179 0.000 1.092 98 L CA 1.699 56.493 54.840 -0.077 0.000 0.759 98 L CB -1.613 40.391 42.059 -0.091 0.000 0.903 98 L HN 0.783 nan 8.230 nan 0.000 0.435 99 E N -0.916 119.215 120.200 -0.116 0.000 2.160 99 E HA -0.223 4.127 4.350 -0.000 0.000 0.195 99 E C 2.221 178.749 176.600 -0.121 0.000 0.991 99 E CA 1.060 57.383 56.400 -0.130 0.000 0.810 99 E CB -0.145 29.512 29.700 -0.072 0.000 0.742 99 E HN 0.563 nan 8.360 nan 0.000 0.466 100 Q N -0.255 119.501 119.800 -0.074 0.000 2.033 100 Q HA 0.032 4.372 4.340 -0.000 0.000 0.196 100 Q C 2.360 178.328 176.000 -0.053 0.000 0.970 100 Q CA 0.989 56.764 55.803 -0.047 0.000 0.828 100 Q CB -0.214 28.519 28.738 -0.009 0.000 0.895 100 Q HN 0.312 nan 8.270 nan 0.000 0.440 101 A N 1.422 124.218 122.820 -0.040 0.000 1.927 101 A HA -0.239 4.081 4.320 -0.000 0.000 0.220 101 A C 2.045 179.584 177.584 -0.075 0.000 1.185 101 A CA 1.494 53.542 52.037 0.018 0.000 0.639 101 A CB -0.965 18.101 19.000 0.110 0.000 0.820 101 A HN 0.368 nan 8.150 nan 0.000 0.451 102 I N -0.980 119.359 120.570 -0.385 0.000 2.423 102 I HA -0.272 3.898 4.170 -0.000 0.000 0.254 102 I C 2.551 178.559 176.117 -0.183 0.000 1.151 102 I CA 1.883 62.857 61.300 -0.543 0.000 1.421 102 I CB -0.264 37.344 38.000 -0.653 0.000 1.079 102 I HN 0.582 nan 8.210 nan 0.000 0.431 103 E N 0.899 121.036 120.200 -0.106 0.000 2.042 103 E HA -0.137 4.213 4.350 -0.000 0.000 0.189 103 E C 1.739 178.347 176.600 0.013 0.000 0.974 103 E CA 0.619 56.996 56.400 -0.040 0.000 0.806 103 E CB 0.171 29.848 29.700 -0.039 0.000 0.769 103 E HN 0.413 nan 8.360 nan 0.000 0.451 104 N N 1.124 119.841 118.700 0.028 0.000 2.453 104 N HA -0.119 4.621 4.740 -0.000 0.000 0.183 104 N C 0.298 175.866 175.510 0.097 0.000 1.041 104 N CA 0.735 53.818 53.050 0.055 0.000 0.900 104 N CB 0.030 38.549 38.487 0.054 0.000 0.961 104 N HN 0.075 nan 8.380 nan 0.000 0.443 105 N N -0.273 118.516 118.700 0.148 0.000 2.700 105 N HA 0.130 4.870 4.740 -0.000 0.000 0.242 105 N C -2.238 173.487 175.510 0.359 0.000 1.541 105 N CA -1.354 51.832 53.050 0.227 0.000 0.764 105 N CB 0.875 39.521 38.487 0.265 0.000 1.319 105 N HN -0.133 nan 8.380 nan 0.000 0.518 106 P HA -0.097 nan 4.420 nan 0.000 0.218 106 P C 0.435 177.973 177.300 0.397 0.000 1.148 106 P CA 1.185 64.471 63.100 0.310 0.000 0.822 106 P CB 0.584 32.368 31.700 0.141 0.000 0.784 107 E N -0.341 119.994 120.200 0.225 0.000 2.511 107 E HA 0.195 4.545 4.350 -0.000 0.000 0.196 107 E C 1.049 177.653 176.600 0.007 0.000 1.066 107 E CA 0.403 56.869 56.400 0.110 0.000 0.871 107 E CB -1.206 28.530 29.700 0.060 0.000 0.863 107 E HN 0.250 nan 8.360 nan 0.000 0.520 108 G N 1.622 110.474 108.800 0.087 0.000 2.220 108 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.248 108 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.248 108 G C -0.016 174.725 174.900 -0.265 0.000 0.791 108 G CA 0.623 45.553 45.100 -0.283 0.000 1.197 108 G HN 0.298 nan 8.290 nan 0.000 0.336 109 S N 1.491 117.135 115.700 -0.094 0.000 2.632 109 S HA 0.740 5.210 4.470 -0.000 0.000 0.289 109 S C 0.327 174.916 174.600 -0.018 0.000 1.115 109 S CA -0.354 57.777 58.200 -0.115 0.000 0.889 109 S CB 1.570 64.734 63.200 -0.061 0.000 1.116 109 S HN 1.095 nan 8.310 nan 0.000 0.486 110 H N -1.742 117.296 119.070 -0.054 0.000 2.741 110 H HA -0.125 4.431 4.556 0.000 0.000 0.305 110 H C -0.327 174.983 175.328 -0.031 0.000 1.169 110 H CA 0.909 56.938 56.048 -0.031 0.000 1.144 110 H CB -1.746 28.011 29.762 -0.009 0.000 1.397 110 H HN 0.624 nan 8.280 nan 0.000 0.409 111 V N 0.668 120.567 119.914 -0.025 0.000 2.581 111 V HA 0.601 4.721 4.120 -0.000 0.000 0.303 111 V C 0.080 176.144 176.094 -0.049 0.000 1.041 111 V CA -0.898 61.381 62.300 -0.035 0.000 0.907 111 V CB 2.268 34.013 31.823 -0.129 0.000 0.994 111 V HN 0.375 nan 8.190 nan 0.000 0.442 112 R N 4.885 125.379 120.500 -0.010 0.000 2.409 112 R HA 0.617 4.957 4.340 -0.000 0.000 0.313 112 R C -1.620 174.679 176.300 -0.003 0.000 0.953 112 R CA -0.357 55.738 56.100 -0.009 0.000 0.849 112 R CB 1.587 31.902 30.300 0.024 0.000 1.171 112 R HN 0.586 nan 8.270 nan 0.000 0.458 113 V N 6.322 126.221 119.914 -0.026 0.000 2.508 113 V HA 0.291 4.410 4.120 -0.000 0.000 0.281 113 V C 0.134 176.228 176.094 0.001 0.000 1.041 113 V CA -0.059 62.232 62.300 -0.016 0.000 1.016 113 V CB 0.897 32.699 31.823 -0.036 0.000 0.984 113 V HN 0.615 nan 8.190 nan 0.000 0.478 114 I N 6.119 126.700 120.570 0.020 0.000 2.533 114 I HA 0.608 4.778 4.170 -0.000 0.000 0.290 114 I C -0.015 176.119 176.117 0.029 0.000 1.056 114 I CA -0.469 60.855 61.300 0.040 0.000 1.057 114 I CB 1.975 40.022 38.000 0.079 0.000 1.240 114 I HN 0.795 nan 8.210 nan 0.000 0.423 115 R N 0.000 120.519 120.500 0.032 0.000 2.786 115 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 115 R CA 0.000 56.115 56.100 0.025 0.000 0.921 115 R CB 0.000 30.307 30.300 0.012 0.000 0.687 115 R HN 0.000 nan 8.270 nan 0.000 0.535