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 1vq4_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 0.000 174.603 174.600 0.005 0.000 1.055 1 S CA 0.000 58.203 58.200 0.005 0.000 1.107 1 S CB 0.000 63.201 63.200 0.001 0.000 0.593 2 K N 1.024 121.430 120.400 0.010 0.000 2.414 2 K HA 0.345 4.665 4.320 -0.000 0.000 0.272 2 K C 1.002 177.606 176.600 0.007 0.000 0.993 2 K CA -0.029 56.265 56.287 0.012 0.000 0.964 2 K CB 0.612 33.127 32.500 0.025 0.000 0.925 2 K HN 0.391 nan 8.250 nan 0.000 0.487 3 T N 0.462 115.019 114.554 0.005 0.000 3.039 3 T HA -0.041 4.309 4.350 -0.000 0.000 0.250 3 T C 0.617 175.319 174.700 0.005 0.000 1.052 3 T CA 0.129 62.231 62.100 0.003 0.000 1.125 3 T CB 0.007 68.874 68.868 -0.001 0.000 0.908 3 T HN 0.417 nan 8.240 nan 0.000 0.473 4 N N 2.406 121.110 118.700 0.008 0.000 2.438 4 N HA 0.073 4.813 4.740 -0.000 0.000 0.267 4 N C -2.110 173.404 175.510 0.007 0.000 1.222 4 N CA -1.611 51.444 53.050 0.008 0.000 0.930 4 N CB 1.626 40.121 38.487 0.013 0.000 1.083 4 N HN 0.045 nan 8.380 nan 0.000 0.476 5 P HA -0.047 nan 4.420 nan 0.000 0.218 5 P C 0.933 178.233 177.300 -0.000 0.000 1.149 5 P CA 1.192 64.293 63.100 0.002 0.000 0.817 5 P CB 0.389 32.089 31.700 0.001 0.000 0.785 6 R N -0.855 119.645 120.500 0.001 0.000 2.062 6 R HA -0.032 4.308 4.340 -0.000 0.000 0.229 6 R C 2.169 178.467 176.300 -0.004 0.000 1.128 6 R CA 0.944 57.042 56.100 -0.002 0.000 0.960 6 R CB -1.523 28.777 30.300 0.001 0.000 0.855 6 R HN 0.160 nan 8.270 nan 0.000 0.432 7 L N 1.601 122.826 121.223 0.004 0.000 2.083 7 L HA -0.174 4.166 4.340 -0.000 0.000 0.209 7 L C 2.425 179.297 176.870 0.003 0.000 1.083 7 L CA 2.186 57.030 54.840 0.007 0.000 0.752 7 L CB -0.721 41.354 42.059 0.028 0.000 0.899 7 L HN 0.208 nan 8.230 nan 0.000 0.433 8 S N -1.598 114.106 115.700 0.005 0.000 2.348 8 S HA -0.194 4.276 4.470 -0.000 0.000 0.221 8 S C 2.068 176.664 174.600 -0.007 0.000 1.033 8 S CA 1.469 59.671 58.200 0.003 0.000 1.010 8 S CB -0.942 62.260 63.200 0.004 0.000 0.891 8 S HN 0.531 nan 8.310 nan 0.000 0.442 9 S N 2.154 117.848 115.700 -0.010 0.000 2.359 9 S HA -0.073 4.397 4.470 -0.000 0.000 0.224 9 S C 1.782 176.364 174.600 -0.030 0.000 1.035 9 S CA 1.397 59.587 58.200 -0.018 0.000 1.018 9 S CB -0.905 62.285 63.200 -0.017 0.000 0.876 9 S HN 0.523 nan 8.310 nan 0.000 0.448 10 L N 2.232 123.434 121.223 -0.034 0.000 1.997 10 L HA -0.136 4.204 4.340 -0.000 0.000 0.216 10 L C 1.941 178.775 176.870 -0.059 0.000 1.074 10 L CA 1.751 56.558 54.840 -0.055 0.000 0.763 10 L CB -0.870 41.158 42.059 -0.052 0.000 0.890 10 L HN 0.326 nan 8.230 nan 0.000 0.434 11 I N -0.232 120.315 120.570 -0.038 0.000 2.151 11 I HA -0.368 3.802 4.170 -0.000 0.000 0.243 11 I C 2.632 178.735 176.117 -0.024 0.000 1.080 11 I CA 1.476 62.759 61.300 -0.028 0.000 1.339 11 I CB -0.808 37.185 38.000 -0.010 0.000 1.039 11 I HN 0.450 nan 8.210 nan 0.000 0.409 12 A N 0.451 123.259 122.820 -0.020 0.000 1.940 12 A HA -0.253 4.067 4.320 -0.000 0.000 0.219 12 A C 1.946 179.514 177.584 -0.027 0.000 1.176 12 A CA 2.188 54.215 52.037 -0.016 0.000 0.631 12 A CB -0.581 18.410 19.000 -0.013 0.000 0.814 12 A HN 0.399 nan 8.150 nan 0.000 0.446 13 D N -0.079 120.293 120.400 -0.047 0.000 2.097 13 D HA -0.086 4.554 4.640 -0.000 0.000 0.197 13 D C 1.980 178.225 176.300 -0.092 0.000 0.984 13 D CA 0.915 54.873 54.000 -0.071 0.000 0.826 13 D CB -0.422 40.321 40.800 -0.095 0.000 0.973 13 D HN 0.430 nan 8.370 nan 0.000 0.460 14 L N 0.792 121.952 121.223 -0.105 0.000 2.043 14 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 14 L C 2.416 179.292 176.870 0.011 0.000 1.075 14 L CA 1.432 56.212 54.840 -0.099 0.000 0.752 14 L CB -0.200 41.827 42.059 -0.054 0.000 0.891 14 L HN 0.008 nan 8.230 nan 0.000 0.432 15 K N -0.890 119.519 120.400 0.015 0.000 1.973 15 K HA -0.194 4.126 4.320 -0.000 0.000 0.212 15 K C 2.309 178.934 176.600 0.041 0.000 1.047 15 K CA 1.646 57.956 56.287 0.039 0.000 0.937 15 K CB -0.498 32.016 32.500 0.022 0.000 0.721 15 K HN 0.102 nan 8.250 nan 0.000 0.440 16 S N 0.574 116.284 115.700 0.016 0.000 2.389 16 S HA -0.285 4.185 4.470 -0.000 0.000 0.231 16 S C 1.997 176.619 174.600 0.037 0.000 1.052 16 S CA 1.667 59.877 58.200 0.017 0.000 1.053 16 S CB -0.304 62.895 63.200 -0.002 0.000 0.886 16 S HN 0.421 nan 8.310 nan 0.000 0.456 17 A N 1.121 123.966 122.820 0.042 0.000 1.873 17 A HA 0.294 4.614 4.320 -0.000 0.000 0.215 17 A C 2.518 180.216 177.584 0.190 0.000 1.186 17 A CA 1.775 53.875 52.037 0.104 0.000 0.616 17 A CB -1.461 17.571 19.000 0.054 0.000 0.823 17 A HN 0.813 nan 8.150 nan 0.000 0.442 18 A N 0.023 122.969 122.820 0.209 0.000 1.917 18 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 18 A C 2.266 179.907 177.584 0.095 0.000 1.182 18 A CA 1.828 53.972 52.037 0.177 0.000 0.633 18 A CB -0.452 18.640 19.000 0.153 0.000 0.819 18 A HN 0.585 nan 8.150 nan 0.000 0.448 19 R N -0.630 119.914 120.500 0.073 0.000 2.075 19 R HA 0.010 4.349 4.340 -0.000 0.000 0.226 19 R C 2.542 178.868 176.300 0.044 0.000 1.114 19 R CA 1.346 57.474 56.100 0.047 0.000 0.972 19 R CB -0.355 29.966 30.300 0.035 0.000 0.869 19 R HN 0.500 nan 8.270 nan 0.000 0.437 20 S N 0.714 116.445 115.700 0.052 0.000 2.355 20 S HA -0.032 4.438 4.470 -0.000 0.000 0.210 20 S C 1.027 175.658 174.600 0.052 0.000 1.035 20 S CA 0.676 58.903 58.200 0.045 0.000 1.011 20 S CB -0.143 63.084 63.200 0.045 0.000 1.000 20 S HN 0.189 nan 8.310 nan 0.000 0.423 21 S N 0.684 116.429 115.700 0.076 0.000 2.587 21 S HA 0.342 4.812 4.470 -0.000 0.000 0.260 21 S C 1.147 175.781 174.600 0.055 0.000 1.353 21 S CA -0.044 58.202 58.200 0.077 0.000 0.995 21 S CB 0.395 63.671 63.200 0.126 0.000 0.912 21 S HN 0.593 nan 8.310 nan 0.000 0.568 22 G N 0.120 108.938 108.800 0.029 0.000 3.379 22 G HA2 0.425 4.385 3.960 -0.000 0.000 0.253 22 G HA3 0.425 4.385 3.960 -0.000 0.000 0.253 22 G C 0.449 175.329 174.900 -0.033 0.000 1.262 22 G CA -0.288 44.812 45.100 0.000 0.000 0.959 22 G HN 0.762 nan 8.290 nan 0.000 0.524 23 G N -1.573 107.210 108.800 -0.029 0.000 2.476 23 G HA2 0.493 4.453 3.960 -0.000 0.000 0.269 23 G HA3 0.493 4.453 3.960 -0.000 0.000 0.269 23 G C 0.635 175.463 174.900 -0.121 0.000 1.195 23 G CA 0.309 45.321 45.100 -0.147 0.000 0.843 23 G HN 0.384 nan 8.290 nan 0.000 0.545 24 A N 0.566 123.270 122.820 -0.194 0.000 2.141 24 A HA 0.277 4.597 4.320 -0.000 0.000 0.201 24 A C 2.261 179.765 177.584 -0.134 0.000 1.344 24 A CA 1.146 53.112 52.037 -0.118 0.000 0.971 24 A CB -0.240 18.698 19.000 -0.104 0.000 1.035 24 A HN 1.232 nan 8.150 nan 0.000 0.480 25 V N -2.940 116.801 119.914 -0.288 0.000 2.343 25 V HA -0.261 3.859 4.120 -0.000 0.000 0.247 25 V C 2.143 178.225 176.094 -0.020 0.000 1.051 25 V CA 1.686 63.827 62.300 -0.264 0.000 1.036 25 V CB -1.706 29.797 31.823 -0.533 0.000 0.654 25 V HN 0.683 nan 8.190 nan 0.000 0.451 26 W N 1.490 122.779 121.300 -0.018 0.000 2.332 26 W HA -0.023 4.637 4.660 -0.000 0.000 0.321 26 W C 2.810 179.316 176.519 -0.022 0.000 1.219 26 W CA 0.706 58.040 57.345 -0.018 0.000 1.277 26 W CB -1.007 28.446 29.460 -0.012 0.000 1.161 26 W HN 0.361 nan 8.180 nan 0.000 0.476 27 G N -0.165 108.769 108.800 0.224 0.000 2.450 27 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.220 27 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.220 27 G C 0.885 175.829 174.900 0.073 0.000 1.130 27 G CA 1.679 46.847 45.100 0.114 0.000 0.760 27 G HN 0.220 nan 8.290 nan 0.000 0.557 28 D N -0.276 120.160 120.400 0.060 0.000 2.084 28 D HA -0.086 4.554 4.640 -0.000 0.000 0.196 28 D C 2.726 179.048 176.300 0.037 0.000 0.985 28 D CA 0.878 54.895 54.000 0.027 0.000 0.826 28 D CB -0.125 40.673 40.800 -0.003 0.000 0.978 28 D HN 0.111 nan 8.370 nan 0.000 0.456 29 V N 0.895 120.857 119.914 0.079 0.000 2.287 29 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 29 V C 2.521 178.623 176.094 0.014 0.000 1.053 29 V CA 1.905 64.241 62.300 0.060 0.000 1.027 29 V CB -0.997 30.916 31.823 0.150 0.000 0.646 29 V HN 0.312 nan 8.190 nan 0.000 0.447 30 A N -0.446 122.400 122.820 0.042 0.000 1.917 30 A HA -0.311 4.009 4.320 -0.000 0.000 0.219 30 A C 2.169 179.754 177.584 0.002 0.000 1.182 30 A CA 2.254 54.299 52.037 0.014 0.000 0.633 30 A CB -0.551 18.469 19.000 0.033 0.000 0.819 30 A HN 0.658 nan 8.150 nan 0.000 0.448 31 E N -1.272 118.935 120.200 0.011 0.000 2.106 31 E HA -0.208 4.142 4.350 -0.000 0.000 0.192 31 E C 2.292 178.893 176.600 0.002 0.000 0.984 31 E CA 1.215 57.620 56.400 0.010 0.000 0.806 31 E CB -0.102 29.605 29.700 0.012 0.000 0.750 31 E HN 0.474 nan 8.360 nan 0.000 0.458 32 R N 1.267 121.754 120.500 -0.023 0.000 2.115 32 R HA -0.037 4.302 4.340 -0.000 0.000 0.226 32 R C 1.902 178.130 176.300 -0.120 0.000 1.100 32 R CA 1.116 57.191 56.100 -0.042 0.000 0.980 32 R CB -0.533 29.729 30.300 -0.063 0.000 0.875 32 R HN 0.177 nan 8.270 nan 0.000 0.445 33 L N 0.103 121.209 121.223 -0.195 0.000 2.217 33 L HA -0.000 4.340 4.340 -0.000 0.000 0.211 33 L C 2.057 178.959 176.870 0.054 0.000 1.107 33 L CA 1.297 55.946 54.840 -0.319 0.000 0.783 33 L CB -0.374 41.559 42.059 -0.210 0.000 0.919 33 L HN 0.290 nan 8.230 nan 0.000 0.442 34 E N 0.122 120.353 120.200 0.052 0.000 2.347 34 E HA -0.061 4.289 4.350 -0.000 0.000 0.196 34 E C 0.477 177.145 176.600 0.114 0.000 1.008 34 E CA 0.356 56.804 56.400 0.079 0.000 0.852 34 E CB 0.311 30.035 29.700 0.040 0.000 0.783 34 E HN 0.405 nan 8.360 nan 0.000 0.505 35 K N 1.117 121.609 120.400 0.154 0.000 2.138 35 K HA 0.174 4.494 4.320 -0.000 0.000 0.251 35 K C -2.504 174.181 176.600 0.142 0.000 1.015 35 K CA -1.896 54.471 56.287 0.133 0.000 0.917 35 K CB 0.213 32.783 32.500 0.117 0.000 1.021 35 K HN -0.196 nan 8.250 nan 0.000 0.485 36 P HA -0.069 nan 4.420 nan 0.000 0.266 36 P C 0.094 177.203 177.300 -0.318 0.000 1.186 36 P CA 0.437 63.481 63.100 -0.092 0.000 0.767 36 P CB 0.454 32.121 31.700 -0.055 0.000 0.820 37 R N 2.606 122.825 120.500 -0.469 0.000 2.117 37 R HA -0.230 4.110 4.340 -0.000 0.000 0.243 37 R C 2.320 178.382 176.300 -0.397 0.000 1.143 37 R CA 1.874 57.538 56.100 -0.727 0.000 0.968 37 R CB -0.322 29.762 30.300 -0.359 0.000 0.863 37 R HN 0.564 nan 8.270 nan 0.000 0.444 38 R N 0.192 120.575 120.500 -0.194 0.000 2.159 38 R HA -0.083 4.257 4.340 -0.000 0.000 0.237 38 R C 1.757 178.034 176.300 -0.038 0.000 1.131 38 R CA 1.860 57.907 56.100 -0.088 0.000 0.982 38 R CB -0.743 29.524 30.300 -0.056 0.000 0.868 38 R HN 0.203 nan 8.270 nan 0.000 0.453 39 T N -2.445 112.098 114.554 -0.020 0.000 3.081 39 T HA 0.026 4.376 4.350 -0.000 0.000 0.255 39 T C 0.597 175.394 174.700 0.162 0.000 1.113 39 T CA -0.129 62.010 62.100 0.065 0.000 1.082 39 T CB -0.448 68.467 68.868 0.079 0.000 0.939 39 T HN 0.376 nan 8.240 nan 0.000 0.506 40 H N 1.194 120.257 119.070 -0.011 0.000 2.822 40 H HA 0.472 5.028 4.556 -0.000 0.000 0.373 40 H C 0.536 175.853 175.328 -0.017 0.000 1.223 40 H CA -0.521 55.519 56.048 -0.015 0.000 1.436 40 H CB 0.483 30.234 29.762 -0.018 0.000 1.439 40 H HN 0.414 nan 8.280 nan 0.000 0.618 41 A N 1.600 124.473 122.820 0.087 0.000 2.328 41 A HA 0.183 4.502 4.320 -0.000 0.000 0.284 41 A C -0.192 177.403 177.584 0.019 0.000 1.160 41 A CA -0.517 51.539 52.037 0.031 0.000 0.818 41 A CB 0.197 19.194 19.000 -0.005 0.000 1.087 41 A HN 0.791 nan 8.150 nan 0.000 0.504 42 E N 2.026 122.235 120.200 0.016 0.000 2.593 42 E HA 0.401 4.751 4.350 -0.000 0.000 0.232 42 E C -1.229 175.378 176.600 0.010 0.000 1.026 42 E CA -0.353 56.052 56.400 0.009 0.000 0.772 42 E CB 1.452 31.161 29.700 0.014 0.000 1.310 42 E HN 0.441 nan 8.360 nan 0.000 0.413 43 V N 1.743 121.659 119.914 0.003 0.000 2.483 43 V HA 0.357 4.477 4.120 -0.000 0.000 0.295 43 V C 0.291 176.402 176.094 0.028 0.000 1.035 43 V CA -1.111 61.200 62.300 0.019 0.000 0.896 43 V CB 1.518 33.354 31.823 0.022 0.000 0.986 43 V HN 0.504 nan 8.190 nan 0.000 0.447 44 N N 2.144 120.868 118.700 0.039 0.000 2.489 44 N HA 0.471 5.211 4.740 -0.000 0.000 0.284 44 N C 1.105 176.647 175.510 0.052 0.000 1.158 44 N CA -0.649 52.428 53.050 0.044 0.000 0.965 44 N CB 2.305 40.814 38.487 0.037 0.000 1.195 44 N HN 0.542 nan 8.380 nan 0.000 0.506 45 L N 0.738 121.994 121.223 0.055 0.000 2.081 45 L HA -0.177 4.163 4.340 -0.000 0.000 0.212 45 L C 2.381 179.274 176.870 0.039 0.000 1.080 45 L CA 1.599 56.472 54.840 0.055 0.000 0.754 45 L CB -0.843 41.246 42.059 0.050 0.000 0.893 45 L HN 0.700 nan 8.230 nan 0.000 0.433 46 G N -0.195 108.622 108.800 0.029 0.000 2.505 46 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.220 46 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.220 46 G C 1.804 176.708 174.900 0.007 0.000 1.145 46 G CA 0.993 46.100 45.100 0.012 0.000 0.761 46 G HN 0.314 nan 8.290 nan 0.000 0.571 47 R N -0.113 120.413 120.500 0.044 0.000 2.075 47 R HA 0.142 4.482 4.340 -0.000 0.000 0.226 47 R C 2.620 178.986 176.300 0.110 0.000 1.114 47 R CA 0.701 56.855 56.100 0.091 0.000 0.972 47 R CB -0.252 30.134 30.300 0.143 0.000 0.869 47 R HN 0.423 nan 8.270 nan 0.000 0.437 48 I N 0.907 121.532 120.570 0.092 0.000 2.286 48 I HA -0.243 3.927 4.170 -0.000 0.000 0.248 48 I C 2.304 178.457 176.117 0.060 0.000 1.115 48 I CA 1.307 62.665 61.300 0.096 0.000 1.392 48 I CB -0.286 37.767 38.000 0.088 0.000 1.065 48 I HN 0.254 nan 8.210 nan 0.000 0.418 49 E N 1.575 121.787 120.200 0.021 0.000 2.106 49 E HA -0.247 4.103 4.350 -0.000 0.000 0.192 49 E C 2.260 178.818 176.600 -0.070 0.000 0.984 49 E CA 1.354 57.747 56.400 -0.012 0.000 0.806 49 E CB -0.202 29.488 29.700 -0.018 0.000 0.750 49 E HN 0.245 nan 8.360 nan 0.000 0.458 50 R N -1.348 119.060 120.500 -0.154 0.000 2.115 50 R HA -0.102 4.238 4.340 -0.000 0.000 0.230 50 R C 0.879 176.879 176.300 -0.500 0.000 1.111 50 R CA 1.445 57.309 56.100 -0.393 0.000 0.976 50 R CB -0.046 29.873 30.300 -0.636 0.000 0.870 50 R HN 0.339 nan 8.270 nan 0.000 0.445 51 Y N -1.351 118.958 120.300 0.015 0.000 2.588 51 Y HA 0.440 4.990 4.550 -0.000 0.000 0.247 51 Y C 0.410 176.321 175.900 0.017 0.000 1.157 51 Y CA -0.445 57.663 58.100 0.014 0.000 1.215 51 Y CB 0.851 39.318 38.460 0.011 0.000 1.245 51 Y HN 0.052 nan 8.280 nan 0.000 0.534 52 A N 1.314 124.207 122.820 0.123 0.000 2.257 52 A HA 0.731 5.051 4.320 -0.000 0.000 0.289 52 A C -0.237 177.386 177.584 0.065 0.000 1.095 52 A CA -0.347 51.746 52.037 0.093 0.000 0.836 52 A CB 0.670 19.716 19.000 0.078 0.000 1.111 52 A HN 0.375 nan 8.150 nan 0.000 0.497 53 Q N -0.151 119.684 119.800 0.058 0.000 2.386 53 Q HA 0.474 4.814 4.340 -0.000 0.000 0.274 53 Q C -1.229 174.796 176.000 0.040 0.000 1.011 53 Q CA -0.719 55.111 55.803 0.044 0.000 0.867 53 Q CB 0.979 29.745 28.738 0.046 0.000 1.409 53 Q HN 0.676 nan 8.270 nan 0.000 0.395 54 E N 1.437 121.654 120.200 0.029 0.000 2.459 54 E HA -0.102 4.248 4.350 -0.000 0.000 0.264 54 E C -0.448 176.164 176.600 0.021 0.000 1.055 54 E CA 0.950 57.364 56.400 0.022 0.000 0.957 54 E CB 0.229 29.937 29.700 0.012 0.000 0.952 54 E HN 0.720 nan 8.360 nan 0.000 0.448 55 D N 1.188 121.596 120.400 0.013 0.000 2.983 55 D HA -0.215 4.425 4.640 -0.000 0.000 0.225 55 D C -0.335 175.979 176.300 0.023 0.000 1.174 55 D CA 1.286 55.284 54.000 -0.003 0.000 0.831 55 D CB -0.769 40.009 40.800 -0.037 0.000 1.104 55 D HN 0.524 nan 8.370 nan 0.000 0.421 56 E N 0.479 120.710 120.200 0.053 0.000 2.373 56 E HA 0.200 4.550 4.350 -0.000 0.000 0.251 56 E C -0.872 175.775 176.600 0.079 0.000 0.923 56 E CA -0.336 56.114 56.400 0.082 0.000 0.798 56 E CB 0.821 30.568 29.700 0.079 0.000 1.303 56 E HN -0.145 nan 8.360 nan 0.000 0.412 57 T N 2.409 117.018 114.554 0.091 0.000 2.871 57 T HA 0.018 4.368 4.350 -0.000 0.000 0.296 57 T C 0.246 175.004 174.700 0.097 0.000 0.998 57 T CA -0.045 62.116 62.100 0.102 0.000 1.162 57 T CB 0.554 69.501 68.868 0.132 0.000 0.947 57 T HN 0.175 nan 8.240 nan 0.000 0.536 58 V N 5.526 125.502 119.914 0.102 0.000 2.389 58 V HA 0.153 4.273 4.120 -0.000 0.000 0.264 58 V C 0.337 176.495 176.094 0.107 0.000 1.049 58 V CA -0.394 61.963 62.300 0.095 0.000 0.932 58 V CB 0.976 32.858 31.823 0.098 0.000 1.011 58 V HN 0.669 nan 8.190 nan 0.000 0.475 59 V N 6.894 126.864 119.914 0.093 0.000 2.350 59 V HA 0.328 4.448 4.120 -0.000 0.000 0.276 59 V C -0.018 176.111 176.094 0.057 0.000 1.028 59 V CA -0.390 61.976 62.300 0.109 0.000 0.860 59 V CB 1.815 33.737 31.823 0.164 0.000 0.990 59 V HN 0.598 nan 8.190 nan 0.000 0.453 60 V N 8.557 128.484 119.914 0.022 0.000 2.347 60 V HA 0.326 4.446 4.120 -0.000 0.000 0.280 60 V C -1.597 174.468 176.094 -0.049 0.000 1.021 60 V CA -1.495 60.789 62.300 -0.026 0.000 0.847 60 V CB 1.836 33.616 31.823 -0.072 0.000 0.990 60 V HN 0.757 nan 8.190 nan 0.000 0.444 61 P HA 0.228 nan 4.420 nan 0.000 0.237 61 P C 0.452 177.672 177.300 -0.132 0.000 1.723 61 P CA 0.632 63.685 63.100 -0.078 0.000 0.882 61 P CB 0.475 32.136 31.700 -0.065 0.000 1.810 62 G N -0.215 108.517 108.800 -0.114 0.000 2.818 62 G HA2 0.234 4.194 3.960 -0.000 0.000 0.109 62 G HA3 0.234 4.194 3.960 -0.000 0.000 0.109 62 G C -1.544 173.285 174.900 -0.118 0.000 1.206 62 G CA -0.365 44.682 45.100 -0.088 0.000 1.243 62 G HN 0.184 nan 8.290 nan 0.000 0.609 63 K N 0.123 120.464 120.400 -0.098 0.000 2.371 63 K HA 0.663 4.983 4.320 -0.000 0.000 0.251 63 K C -1.304 175.208 176.600 -0.146 0.000 0.934 63 K CA -0.548 55.649 56.287 -0.151 0.000 0.798 63 K CB 2.482 34.940 32.500 -0.069 0.000 1.204 63 K HN 0.260 nan 8.250 nan 0.000 0.427 64 V N 5.359 125.133 119.914 -0.233 0.000 2.439 64 V HA 0.398 4.518 4.120 -0.000 0.000 0.282 64 V C -0.016 176.087 176.094 0.014 0.000 1.039 64 V CA -0.771 61.467 62.300 -0.104 0.000 0.913 64 V CB 1.067 32.822 31.823 -0.114 0.000 0.983 64 V HN 0.659 nan 8.190 nan 0.000 0.460 65 L N 2.968 124.214 121.223 0.038 0.000 2.313 65 L HA 0.641 4.981 4.340 -0.000 0.000 0.268 65 L C 1.336 178.246 176.870 0.067 0.000 1.010 65 L CA -0.588 54.284 54.840 0.053 0.000 0.814 65 L CB 1.407 43.486 42.059 0.034 0.000 1.304 65 L HN 0.735 nan 8.230 nan 0.000 0.441 66 G N 0.032 108.868 108.800 0.061 0.000 3.440 66 G HA2 0.092 4.052 3.960 -0.000 0.000 0.263 66 G HA3 0.092 4.052 3.960 -0.000 0.000 0.263 66 G C 0.209 175.132 174.900 0.039 0.000 1.236 66 G CA -0.052 45.081 45.100 0.055 0.000 0.927 66 G HN 0.415 nan 8.290 nan 0.000 0.530 67 S N 0.088 115.809 115.700 0.035 0.000 2.537 67 S HA 0.687 5.157 4.470 -0.000 0.000 0.275 67 S C 0.733 175.349 174.600 0.026 0.000 1.272 67 S CA 0.509 58.726 58.200 0.027 0.000 1.050 67 S CB 1.278 64.492 63.200 0.024 0.000 0.961 67 S HN 1.267 nan 8.310 nan 0.000 0.496 68 G N 1.450 110.261 108.800 0.020 0.000 2.631 68 G HA2 -0.069 3.890 3.960 -0.000 0.000 0.504 68 G HA3 -0.069 3.890 3.960 -0.000 0.000 0.504 68 G C -1.212 173.697 174.900 0.015 0.000 1.306 68 G CA -0.555 44.554 45.100 0.015 0.000 0.897 68 G HN 0.996 nan 8.290 nan 0.000 0.520 69 V N -0.388 119.531 119.914 0.010 0.000 2.680 69 V HA 0.801 4.921 4.120 -0.000 0.000 0.309 69 V C -0.164 175.935 176.094 0.008 0.000 1.052 69 V CA -0.765 61.540 62.300 0.009 0.000 0.908 69 V CB 1.665 33.490 31.823 0.003 0.000 1.001 69 V HN 1.299 nan 8.190 nan 0.000 0.431 70 L N 3.016 124.247 121.223 0.013 0.000 2.349 70 L HA 0.545 4.885 4.340 -0.000 0.000 0.278 70 L C 0.422 177.297 176.870 0.009 0.000 0.996 70 L CA 0.618 55.467 54.840 0.014 0.000 0.825 70 L CB 1.853 43.929 42.059 0.028 0.000 1.243 70 L HN 0.745 nan 8.230 nan 0.000 0.412 71 Q N 2.263 122.066 119.800 0.005 0.000 2.431 71 Q HA 0.247 4.587 4.340 -0.000 0.000 0.244 71 Q C -0.224 175.779 176.000 0.004 0.000 0.880 71 Q CA 0.004 55.808 55.803 0.002 0.000 0.954 71 Q CB 0.620 29.357 28.738 -0.002 0.000 1.105 71 Q HN 0.542 nan 8.270 nan 0.000 0.558 72 K N 2.139 122.543 120.400 0.007 0.000 2.448 72 K HA -0.037 4.283 4.320 -0.000 0.000 0.278 72 K C -0.500 176.108 176.600 0.015 0.000 1.009 72 K CA 0.147 56.440 56.287 0.011 0.000 0.995 72 K CB 0.362 32.871 32.500 0.015 0.000 0.917 72 K HN -0.031 nan 8.250 nan 0.000 0.481 73 D N 3.689 124.096 120.400 0.012 0.000 2.608 73 D HA 0.065 4.705 4.640 -0.000 0.000 0.224 73 D C -0.522 175.789 176.300 0.019 0.000 1.123 73 D CA -0.433 53.574 54.000 0.012 0.000 1.030 73 D CB -0.039 40.765 40.800 0.007 0.000 1.093 73 D HN 0.254 nan 8.370 nan 0.000 0.497 74 V N -0.018 119.913 119.914 0.028 0.000 2.850 74 V HA 0.660 4.780 4.120 -0.000 0.000 0.315 74 V C 0.389 176.512 176.094 0.048 0.000 1.064 74 V CA -0.773 61.551 62.300 0.041 0.000 0.979 74 V CB 1.792 33.646 31.823 0.053 0.000 1.039 74 V HN 0.154 nan 8.190 nan 0.000 0.452 75 T N 2.901 117.490 114.554 0.059 0.000 2.767 75 T HA 0.586 4.936 4.350 -0.000 0.000 0.288 75 T C -0.340 174.425 174.700 0.108 0.000 0.963 75 T CA -0.155 61.987 62.100 0.070 0.000 1.019 75 T CB 1.119 70.027 68.868 0.068 0.000 0.923 75 T HN 0.688 nan 8.240 nan 0.000 0.468 76 V N 3.167 123.167 119.914 0.143 0.000 2.384 76 V HA 0.708 4.828 4.120 -0.000 0.000 0.287 76 V C 0.108 176.395 176.094 0.322 0.000 1.020 76 V CA -0.970 61.465 62.300 0.225 0.000 0.850 76 V CB 1.317 33.320 31.823 0.300 0.000 0.987 76 V HN 1.025 nan 8.190 nan 0.000 0.436 77 A N 4.333 127.298 122.820 0.241 0.000 2.287 77 A HA 0.961 5.281 4.320 -0.000 0.000 0.317 77 A C 0.008 177.646 177.584 0.089 0.000 1.220 77 A CA 0.020 52.191 52.037 0.222 0.000 0.835 77 A CB 1.083 20.194 19.000 0.185 0.000 1.180 77 A HN 1.317 nan 8.150 nan 0.000 0.500 78 A N 1.768 124.572 122.820 -0.025 0.000 2.552 78 A HA 0.676 4.996 4.320 -0.000 0.000 0.288 78 A C 0.614 178.074 177.584 -0.207 0.000 1.193 78 A CA -0.109 51.759 52.037 -0.282 0.000 0.713 78 A CB 0.176 18.710 19.000 -0.777 0.000 1.305 78 A HN 1.002 nan 8.150 nan 0.000 0.424 79 V N 0.019 119.809 119.914 -0.206 0.000 2.453 79 V HA 0.096 4.216 4.120 -0.000 0.000 0.247 79 V C 0.559 176.594 176.094 -0.099 0.000 1.048 79 V CA 2.454 64.685 62.300 -0.115 0.000 1.049 79 V CB -0.591 31.177 31.823 -0.092 0.000 0.672 79 V HN 0.907 nan 8.190 nan 0.000 0.457 80 D N -2.637 117.632 120.400 -0.219 0.000 2.683 80 D HA 0.408 5.048 4.640 -0.000 0.000 0.246 80 D C -1.736 174.384 176.300 -0.300 0.000 1.238 80 D CA -0.550 53.384 54.000 -0.110 0.000 0.759 80 D CB 1.434 42.230 40.800 -0.006 0.000 1.349 80 D HN -0.071 nan 8.370 nan 0.000 0.426 81 F N 0.677 120.635 119.950 0.014 0.000 2.563 81 F HA 0.477 5.004 4.527 -0.000 0.000 0.316 81 F C 0.800 176.608 175.800 0.014 0.000 1.076 81 F CA -0.918 57.091 58.000 0.015 0.000 0.921 81 F CB 1.992 41.000 39.000 0.014 0.000 1.209 81 F HN 0.204 nan 8.300 nan 0.000 0.462 82 S N 0.485 116.300 115.700 0.192 0.000 2.576 82 S HA 0.328 4.798 4.470 -0.000 0.000 0.276 82 S C 1.296 175.966 174.600 0.117 0.000 1.339 82 S CA -0.190 58.080 58.200 0.116 0.000 1.039 82 S CB 1.215 64.463 63.200 0.080 0.000 0.902 82 S HN 0.969 nan 8.310 nan 0.000 0.516 83 G N 1.809 110.654 108.800 0.075 0.000 2.547 83 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.221 83 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.221 83 G C 1.261 176.186 174.900 0.041 0.000 1.140 83 G CA 1.499 46.630 45.100 0.050 0.000 0.760 83 G HN 0.763 nan 8.290 nan 0.000 0.583 84 T N 1.194 115.775 114.554 0.045 0.000 2.821 84 T HA 0.108 4.458 4.350 -0.000 0.000 0.267 84 T C 2.814 177.543 174.700 0.047 0.000 1.046 84 T CA 1.456 63.578 62.100 0.037 0.000 1.139 84 T CB -0.336 68.553 68.868 0.035 0.000 0.871 84 T HN 0.419 nan 8.240 nan 0.000 0.454 85 A N 1.479 124.349 122.820 0.084 0.000 1.845 85 A HA -0.164 4.156 4.320 -0.000 0.000 0.215 85 A C 2.144 179.772 177.584 0.073 0.000 1.195 85 A CA 2.116 54.227 52.037 0.123 0.000 0.616 85 A CB -0.850 18.286 19.000 0.227 0.000 0.832 85 A HN 0.573 nan 8.150 nan 0.000 0.443 86 E N -1.104 119.115 120.200 0.032 0.000 2.130 86 E HA -0.188 4.162 4.350 -0.000 0.000 0.196 86 E C 1.984 178.519 176.600 -0.108 0.000 0.998 86 E CA 1.869 58.171 56.400 -0.163 0.000 0.806 86 E CB -0.185 29.416 29.700 -0.166 0.000 0.738 86 E HN 0.586 nan 8.360 nan 0.000 0.459 87 T N 0.192 114.721 114.554 -0.042 0.000 2.732 87 T HA -0.071 4.279 4.350 -0.000 0.000 0.261 87 T C 1.626 176.312 174.700 -0.022 0.000 1.040 87 T CA 1.202 63.283 62.100 -0.032 0.000 1.145 87 T CB -0.058 68.803 68.868 -0.012 0.000 0.866 87 T HN 0.137 nan 8.240 nan 0.000 0.427 88 K N 0.569 120.967 120.400 -0.003 0.000 2.097 88 K HA 0.022 4.342 4.320 -0.000 0.000 0.206 88 K C 2.198 178.797 176.600 -0.001 0.000 1.049 88 K CA 1.031 57.320 56.287 0.004 0.000 0.933 88 K CB -0.294 32.218 32.500 0.020 0.000 0.717 88 K HN 0.362 nan 8.250 nan 0.000 0.442 89 I N 1.476 122.041 120.570 -0.007 0.000 2.163 89 I HA -0.249 3.921 4.170 -0.000 0.000 0.240 89 I C 1.469 177.563 176.117 -0.037 0.000 1.081 89 I CA 1.172 62.464 61.300 -0.013 0.000 1.353 89 I CB -0.303 37.683 38.000 -0.024 0.000 1.054 89 I HN 0.075 nan 8.210 nan 0.000 0.407 90 D N 0.718 121.077 120.400 -0.069 0.000 2.389 90 D HA -0.165 4.475 4.640 -0.000 0.000 0.221 90 D C 2.101 178.380 176.300 -0.036 0.000 0.974 90 D CA 0.827 54.789 54.000 -0.063 0.000 0.923 90 D CB -0.138 40.614 40.800 -0.080 0.000 0.892 90 D HN 0.526 nan 8.370 nan 0.000 0.518 91 Q N -0.301 119.483 119.800 -0.025 0.000 2.187 91 Q HA -0.032 4.308 4.340 -0.000 0.000 0.199 91 Q C 1.945 177.938 176.000 -0.011 0.000 0.957 91 Q CA 0.951 56.744 55.803 -0.016 0.000 0.857 91 Q CB 0.503 29.235 28.738 -0.010 0.000 0.929 91 Q HN 0.326 nan 8.270 nan 0.000 0.453 92 V N -5.164 114.745 119.914 -0.008 0.000 3.432 92 V HA 0.569 4.689 4.120 -0.000 0.000 0.298 92 V C 0.385 176.478 176.094 -0.001 0.000 1.464 92 V CA 0.298 62.596 62.300 -0.003 0.000 1.046 92 V CB 0.672 32.496 31.823 0.001 0.000 0.887 92 V HN 0.220 nan 8.190 nan 0.000 0.441 93 G N -0.134 108.662 108.800 -0.006 0.000 2.635 93 G HA2 0.533 4.493 3.960 -0.000 0.000 0.194 93 G HA3 0.533 4.493 3.960 -0.000 0.000 0.194 93 G C -1.707 173.182 174.900 -0.017 0.000 1.198 93 G CA -0.106 44.992 45.100 -0.003 0.000 0.972 93 G HN 0.228 nan 8.290 nan 0.000 0.520 94 E N -0.406 119.785 120.200 -0.014 0.000 2.278 94 E HA 0.575 4.925 4.350 -0.000 0.000 0.272 94 E C -0.908 175.657 176.600 -0.057 0.000 0.890 94 E CA -0.862 55.514 56.400 -0.039 0.000 0.770 94 E CB 2.046 31.734 29.700 -0.020 0.000 1.212 94 E HN 0.752 nan 8.360 nan 0.000 0.415 95 A N 3.578 126.296 122.820 -0.170 0.000 2.260 95 A HA 0.600 4.919 4.320 -0.000 0.000 0.308 95 A C -0.729 176.700 177.584 -0.259 0.000 1.254 95 A CA -0.422 51.402 52.037 -0.357 0.000 0.874 95 A CB 0.782 19.248 19.000 -0.890 0.000 1.153 95 A HN 0.318 nan 8.150 nan 0.000 0.527 96 V N 1.933 121.852 119.914 0.009 0.000 2.960 96 V HA 0.625 4.745 4.120 -0.000 0.000 0.315 96 V C 0.561 176.804 176.094 0.249 0.000 1.087 96 V CA -0.392 61.958 62.300 0.083 0.000 0.982 96 V CB 2.268 34.139 31.823 0.080 0.000 1.039 96 V HN 1.076 nan 8.190 nan 0.000 0.437 97 S N 2.213 118.006 115.700 0.155 0.000 2.562 97 S HA 0.371 4.841 4.470 -0.000 0.000 0.275 97 S C 0.781 175.408 174.600 0.046 0.000 1.281 97 S CA -0.455 57.833 58.200 0.146 0.000 1.045 97 S CB 1.131 64.381 63.200 0.084 0.000 0.962 97 S HN 0.462 nan 8.310 nan 0.000 0.503 98 L N 2.406 123.627 121.223 -0.003 0.000 2.081 98 L HA -0.083 4.257 4.340 -0.000 0.000 0.212 98 L C 2.456 179.206 176.870 -0.200 0.000 1.080 98 L CA 1.877 56.647 54.840 -0.117 0.000 0.754 98 L CB -1.337 40.639 42.059 -0.139 0.000 0.893 98 L HN 0.820 nan 8.230 nan 0.000 0.433 99 E N -1.189 118.932 120.200 -0.131 0.000 2.209 99 E HA -0.230 4.120 4.350 -0.000 0.000 0.196 99 E C 2.221 178.749 176.600 -0.121 0.000 0.993 99 E CA 1.089 57.407 56.400 -0.136 0.000 0.819 99 E CB -0.118 29.535 29.700 -0.078 0.000 0.745 99 E HN 0.584 nan 8.360 nan 0.000 0.477 100 Q N -0.393 119.362 119.800 -0.075 0.000 2.061 100 Q HA 0.054 4.394 4.340 -0.000 0.000 0.195 100 Q C 2.335 178.308 176.000 -0.046 0.000 0.967 100 Q CA 0.944 56.721 55.803 -0.043 0.000 0.829 100 Q CB -0.146 28.589 28.738 -0.006 0.000 0.900 100 Q HN 0.306 nan 8.270 nan 0.000 0.450 101 A N 1.346 124.140 122.820 -0.044 0.000 1.917 101 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 101 A C 2.022 179.570 177.584 -0.060 0.000 1.182 101 A CA 1.336 53.384 52.037 0.017 0.000 0.633 101 A CB -0.842 18.209 19.000 0.084 0.000 0.819 101 A HN 0.343 nan 8.150 nan 0.000 0.448 102 I N -0.948 119.401 120.570 -0.367 0.000 2.454 102 I HA -0.233 3.936 4.170 -0.000 0.000 0.254 102 I C 2.497 178.525 176.117 -0.147 0.000 1.156 102 I CA 1.763 62.764 61.300 -0.498 0.000 1.433 102 I CB -0.222 37.392 38.000 -0.643 0.000 1.082 102 I HN 0.572 nan 8.210 nan 0.000 0.432 103 E N 0.815 120.966 120.200 -0.081 0.000 2.127 103 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 103 E C 1.822 178.440 176.600 0.029 0.000 0.964 103 E CA 0.438 56.825 56.400 -0.021 0.000 0.832 103 E CB 0.232 29.916 29.700 -0.027 0.000 0.790 103 E HN 0.417 nan 8.360 nan 0.000 0.465 104 N N 1.057 119.783 118.700 0.043 0.000 2.270 104 N HA -0.116 4.624 4.740 -0.000 0.000 0.181 104 N C 0.617 176.193 175.510 0.110 0.000 1.016 104 N CA 0.790 53.880 53.050 0.066 0.000 0.870 104 N CB -0.050 38.475 38.487 0.063 0.000 0.979 104 N HN 0.055 nan 8.380 nan 0.000 0.431 105 N N 0.664 119.470 118.700 0.177 0.000 2.723 105 N HA 0.169 4.909 4.740 -0.000 0.000 0.290 105 N C -2.050 173.690 175.510 0.383 0.000 1.882 105 N CA -1.894 51.306 53.050 0.249 0.000 0.851 105 N CB 0.811 39.471 38.487 0.289 0.000 1.234 105 N HN -0.054 nan 8.380 nan 0.000 0.491 106 P HA -0.124 nan 4.420 nan 0.000 0.218 106 P C 0.479 177.994 177.300 0.358 0.000 1.146 106 P CA 1.121 64.421 63.100 0.333 0.000 0.813 106 P CB 0.600 32.397 31.700 0.162 0.000 0.778 107 E N -0.529 119.786 120.200 0.192 0.000 2.511 107 E HA 0.199 4.549 4.350 -0.000 0.000 0.196 107 E C 1.183 177.722 176.600 -0.100 0.000 1.066 107 E CA 0.411 56.844 56.400 0.056 0.000 0.871 107 E CB -1.223 28.497 29.700 0.034 0.000 0.863 107 E HN 0.241 nan 8.360 nan 0.000 0.520 108 G N 1.528 110.244 108.800 -0.139 0.000 2.372 108 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.290 108 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.290 108 G C -0.005 174.667 174.900 -0.380 0.000 0.965 108 G CA 0.640 45.355 45.100 -0.641 0.000 1.263 108 G HN 0.292 nan 8.290 nan 0.000 0.498 109 S N 0.297 115.902 115.700 -0.158 0.000 2.607 109 S HA 0.704 5.174 4.470 -0.000 0.000 0.303 109 S C 0.220 174.802 174.600 -0.030 0.000 1.086 109 S CA -0.566 57.552 58.200 -0.137 0.000 0.995 109 S CB 1.423 64.588 63.200 -0.057 0.000 1.084 109 S HN 0.854 nan 8.310 nan 0.000 0.507 110 H N -1.146 117.886 119.070 -0.063 0.000 2.604 110 H HA -0.107 4.449 4.556 -0.000 0.000 0.324 110 H C -0.721 174.587 175.328 -0.032 0.000 1.068 110 H CA 0.846 56.872 56.048 -0.035 0.000 1.091 110 H CB -1.472 28.283 29.762 -0.012 0.000 1.611 110 H HN 0.713 nan 8.280 nan 0.000 0.387 111 V N 1.711 121.618 119.914 -0.012 0.000 2.851 111 V HA 0.591 4.711 4.120 -0.000 0.000 0.307 111 V C -0.716 175.358 176.094 -0.032 0.000 1.129 111 V CA -0.983 61.308 62.300 -0.016 0.000 0.932 111 V CB 2.602 34.369 31.823 -0.093 0.000 1.024 111 V HN 0.480 nan 8.190 nan 0.000 0.426 112 R N 4.937 125.441 120.500 0.005 0.000 2.337 112 R HA 0.667 5.007 4.340 -0.000 0.000 0.319 112 R C -1.476 174.827 176.300 0.005 0.000 0.954 112 R CA -0.317 55.784 56.100 0.001 0.000 0.840 112 R CB 1.487 31.805 30.300 0.030 0.000 1.164 112 R HN 0.633 nan 8.270 nan 0.000 0.472 113 V N 6.439 126.341 119.914 -0.020 0.000 2.521 113 V HA 0.207 4.327 4.120 -0.000 0.000 0.286 113 V C 0.236 176.321 176.094 -0.015 0.000 1.034 113 V CA 0.133 62.425 62.300 -0.014 0.000 1.045 113 V CB 0.639 32.443 31.823 -0.031 0.000 0.974 113 V HN 0.609 nan 8.190 nan 0.000 0.480 114 I N 6.498 127.069 120.570 0.001 0.000 2.533 114 I HA 0.648 4.818 4.170 -0.000 0.000 0.290 114 I C 0.021 176.137 176.117 -0.001 0.000 1.056 114 I CA -0.457 60.844 61.300 0.002 0.000 1.057 114 I CB 2.015 40.041 38.000 0.044 0.000 1.240 114 I HN 0.808 nan 8.210 nan 0.000 0.423 115 R N 0.000 120.494 120.500 -0.011 0.000 2.786 115 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 115 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 115 R CB 0.000 30.292 30.300 -0.013 0.000 0.687 115 R HN 0.000 nan 8.270 nan 0.000 0.535