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 1q86_1_P 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 0.000 174.601 174.600 0.001 0.000 1.055 1 S CA 0.000 58.201 58.200 0.002 0.000 1.107 1 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 2 K N 1.286 121.690 120.400 0.006 0.000 2.326 2 K HA 0.433 4.753 4.320 -0.000 0.000 0.275 2 K C 0.859 177.461 176.600 0.004 0.000 1.018 2 K CA -0.047 56.245 56.287 0.008 0.000 0.962 2 K CB 1.057 33.569 32.500 0.019 0.000 0.953 2 K HN 0.254 nan 8.250 nan 0.000 0.475 3 T N 0.738 115.293 114.554 0.001 0.000 2.983 3 T HA -0.053 4.297 4.350 -0.000 0.000 0.250 3 T C 0.696 175.398 174.700 0.002 0.000 1.037 3 T CA 0.244 62.344 62.100 0.000 0.000 1.142 3 T CB -0.037 68.829 68.868 -0.003 0.000 0.876 3 T HN 0.458 nan 8.240 nan 0.000 0.455 4 N N 2.240 120.942 118.700 0.004 0.000 2.447 4 N HA 0.039 4.779 4.740 -0.000 0.000 0.263 4 N C -2.125 173.388 175.510 0.005 0.000 1.226 4 N CA -1.418 51.636 53.050 0.006 0.000 0.906 4 N CB 1.568 40.061 38.487 0.009 0.000 1.060 4 N HN 0.043 nan 8.380 nan 0.000 0.468 5 P HA 0.006 nan 4.420 nan 0.000 0.218 5 P C 1.079 178.379 177.300 -0.000 0.000 1.152 5 P CA 1.014 64.115 63.100 0.001 0.000 0.826 5 P CB 0.393 32.094 31.700 0.000 0.000 0.790 6 R N -0.516 119.984 120.500 0.000 0.000 2.070 6 R HA -0.091 4.249 4.340 -0.000 0.000 0.232 6 R C 2.239 178.537 176.300 -0.005 0.000 1.138 6 R CA 1.186 57.284 56.100 -0.003 0.000 0.936 6 R CB -1.699 28.601 30.300 -0.000 0.000 0.839 6 R HN 0.178 nan 8.270 nan 0.000 0.429 7 L N 1.156 122.381 121.223 0.003 0.000 2.079 7 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 7 L C 2.528 179.401 176.870 0.005 0.000 1.081 7 L CA 1.861 56.705 54.840 0.007 0.000 0.752 7 L CB -0.533 41.542 42.059 0.027 0.000 0.896 7 L HN 0.105 nan 8.230 nan 0.000 0.433 8 S N -1.509 114.195 115.700 0.006 0.000 2.368 8 S HA -0.184 4.286 4.470 -0.000 0.000 0.225 8 S C 2.051 176.649 174.600 -0.003 0.000 1.030 8 S CA 1.725 59.928 58.200 0.005 0.000 0.999 8 S CB -0.355 62.848 63.200 0.005 0.000 0.844 8 S HN 0.668 nan 8.310 nan 0.000 0.459 9 S N 1.547 117.242 115.700 -0.008 0.000 2.377 9 S HA 0.027 4.497 4.470 -0.000 0.000 0.223 9 S C 1.713 176.297 174.600 -0.027 0.000 1.030 9 S CA 0.993 59.184 58.200 -0.015 0.000 0.970 9 S CB -0.588 62.603 63.200 -0.015 0.000 0.830 9 S HN 0.511 nan 8.310 nan 0.000 0.473 10 L N 2.420 123.624 121.223 -0.031 0.000 2.013 10 L HA -0.078 4.262 4.340 -0.000 0.000 0.212 10 L C 1.886 178.723 176.870 -0.055 0.000 1.073 10 L CA 1.685 56.493 54.840 -0.052 0.000 0.753 10 L CB -0.693 41.335 42.059 -0.052 0.000 0.890 10 L HN 0.281 nan 8.230 nan 0.000 0.432 11 I N -0.345 120.205 120.570 -0.033 0.000 2.208 11 I HA -0.314 3.856 4.170 -0.000 0.000 0.245 11 I C 2.584 178.691 176.117 -0.017 0.000 1.097 11 I CA 1.259 62.545 61.300 -0.022 0.000 1.363 11 I CB -0.626 37.372 38.000 -0.004 0.000 1.051 11 I HN 0.429 nan 8.210 nan 0.000 0.413 12 A N 0.393 123.204 122.820 -0.015 0.000 1.933 12 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 12 A C 1.908 179.481 177.584 -0.019 0.000 1.175 12 A CA 1.952 53.982 52.037 -0.011 0.000 0.628 12 A CB -0.488 18.506 19.000 -0.009 0.000 0.814 12 A HN 0.364 nan 8.150 nan 0.000 0.444 13 D N 0.080 120.456 120.400 -0.040 0.000 2.103 13 D HA -0.083 4.557 4.640 -0.000 0.000 0.199 13 D C 1.913 178.167 176.300 -0.078 0.000 0.978 13 D CA 0.842 54.806 54.000 -0.060 0.000 0.829 13 D CB -0.449 40.300 40.800 -0.085 0.000 0.981 13 D HN 0.417 nan 8.370 nan 0.000 0.464 14 L N 0.623 121.791 121.223 -0.092 0.000 2.129 14 L HA -0.216 4.124 4.340 -0.000 0.000 0.212 14 L C 2.306 179.201 176.870 0.041 0.000 1.087 14 L CA 1.267 56.059 54.840 -0.080 0.000 0.757 14 L CB -0.126 41.907 42.059 -0.043 0.000 0.896 14 L HN 0.020 nan 8.230 nan 0.000 0.434 15 K N -1.087 119.330 120.400 0.030 0.000 2.005 15 K HA -0.120 4.200 4.320 -0.000 0.000 0.206 15 K C 2.283 178.916 176.600 0.054 0.000 1.044 15 K CA 1.347 57.665 56.287 0.052 0.000 0.942 15 K CB -0.398 32.120 32.500 0.030 0.000 0.727 15 K HN 0.028 nan 8.250 nan 0.000 0.439 16 S N 0.631 116.347 115.700 0.028 0.000 2.428 16 S HA -0.235 4.235 4.470 -0.000 0.000 0.240 16 S C 1.893 176.522 174.600 0.048 0.000 1.036 16 S CA 1.462 59.678 58.200 0.027 0.000 1.009 16 S CB -0.216 62.988 63.200 0.007 0.000 0.803 16 S HN 0.406 nan 8.310 nan 0.000 0.486 17 A N 0.554 123.413 122.820 0.064 0.000 1.903 17 A HA 0.453 4.773 4.320 -0.000 0.000 0.213 17 A C 2.390 180.110 177.584 0.226 0.000 1.185 17 A CA 1.309 53.425 52.037 0.133 0.000 0.628 17 A CB -1.122 17.926 19.000 0.079 0.000 0.830 17 A HN 0.696 nan 8.150 nan 0.000 0.446 18 A N -0.195 122.762 122.820 0.229 0.000 2.014 18 A HA -0.061 4.259 4.320 -0.000 0.000 0.218 18 A C 2.224 179.862 177.584 0.091 0.000 1.163 18 A CA 1.326 53.470 52.037 0.178 0.000 0.652 18 A CB -0.313 18.786 19.000 0.165 0.000 0.808 18 A HN 0.536 nan 8.150 nan 0.000 0.449 19 R N -0.497 120.049 120.500 0.076 0.000 2.052 19 R HA 0.010 4.350 4.340 -0.000 0.000 0.226 19 R C 2.534 178.860 176.300 0.043 0.000 1.145 19 R CA 1.411 57.539 56.100 0.047 0.000 0.952 19 R CB -0.423 29.899 30.300 0.037 0.000 0.847 19 R HN 0.464 nan 8.270 nan 0.000 0.431 20 S N 0.866 116.596 115.700 0.050 0.000 2.380 20 S HA -0.065 4.405 4.470 -0.000 0.000 0.213 20 S C 1.074 175.703 174.600 0.048 0.000 1.037 20 S CA 0.881 59.107 58.200 0.043 0.000 1.034 20 S CB -0.226 63.000 63.200 0.043 0.000 1.022 20 S HN 0.211 nan 8.310 nan 0.000 0.418 21 S N 0.661 116.403 115.700 0.070 0.000 2.587 21 S HA 0.308 4.778 4.470 -0.000 0.000 0.260 21 S C 1.361 175.990 174.600 0.048 0.000 1.353 21 S CA 0.034 58.276 58.200 0.070 0.000 0.995 21 S CB 0.284 63.554 63.200 0.117 0.000 0.912 21 S HN 0.598 nan 8.310 nan 0.000 0.568 22 G N 0.016 108.830 108.800 0.023 0.000 3.210 22 G HA2 0.352 4.312 3.960 -0.000 0.000 0.220 22 G HA3 0.352 4.312 3.960 -0.000 0.000 0.220 22 G C 0.566 175.441 174.900 -0.042 0.000 1.200 22 G CA -0.123 44.972 45.100 -0.008 0.000 0.834 22 G HN 0.811 nan 8.290 nan 0.000 0.524 23 G N -0.853 107.924 108.800 -0.038 0.000 2.380 23 G HA2 0.435 4.395 3.960 -0.000 0.000 0.242 23 G HA3 0.435 4.395 3.960 -0.000 0.000 0.242 23 G C 0.779 175.597 174.900 -0.136 0.000 1.298 23 G CA 0.362 45.364 45.100 -0.164 0.000 0.878 23 G HN 0.391 nan 8.290 nan 0.000 0.542 24 A N 1.503 124.193 122.820 -0.216 0.000 2.138 24 A HA 0.260 4.580 4.320 -0.000 0.000 0.203 24 A C 2.296 179.784 177.584 -0.159 0.000 1.286 24 A CA 1.113 53.068 52.037 -0.136 0.000 0.929 24 A CB -0.105 18.823 19.000 -0.120 0.000 0.975 24 A HN 1.216 nan 8.150 nan 0.000 0.480 25 V N -3.261 116.453 119.914 -0.333 0.000 2.358 25 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 25 V C 2.153 178.222 176.094 -0.042 0.000 1.047 25 V CA 1.556 63.669 62.300 -0.312 0.000 1.035 25 V CB -1.647 29.798 31.823 -0.630 0.000 0.658 25 V HN 0.692 nan 8.190 nan 0.000 0.452 26 W N 1.482 122.772 121.300 -0.016 0.000 2.358 26 W HA 0.072 4.732 4.660 -0.000 0.000 0.303 26 W C 2.683 179.190 176.519 -0.020 0.000 1.208 26 W CA 0.440 57.776 57.345 -0.017 0.000 1.274 26 W CB -0.652 28.802 29.460 -0.010 0.000 1.138 26 W HN 0.363 nan 8.180 nan 0.000 0.515 27 G N -0.284 108.635 108.800 0.198 0.000 2.448 27 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.218 27 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.218 27 G C 0.850 175.790 174.900 0.067 0.000 1.135 27 G CA 1.393 46.556 45.100 0.105 0.000 0.784 27 G HN 0.208 nan 8.290 nan 0.000 0.543 28 D N -0.438 119.994 120.400 0.053 0.000 2.162 28 D HA -0.047 4.593 4.640 -0.000 0.000 0.203 28 D C 2.585 178.906 176.300 0.035 0.000 0.967 28 D CA 0.481 54.495 54.000 0.023 0.000 0.840 28 D CB 0.152 40.946 40.800 -0.009 0.000 0.972 28 D HN 0.115 nan 8.370 nan 0.000 0.482 29 V N 0.506 120.470 119.914 0.083 0.000 2.548 29 V HA -0.084 4.036 4.120 -0.000 0.000 0.249 29 V C 2.401 178.507 176.094 0.020 0.000 1.055 29 V CA 1.413 63.752 62.300 0.065 0.000 1.065 29 V CB -0.546 31.372 31.823 0.159 0.000 0.681 29 V HN 0.266 nan 8.190 nan 0.000 0.462 30 A N 0.023 122.873 122.820 0.051 0.000 1.902 30 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 30 A C 2.174 179.762 177.584 0.006 0.000 1.181 30 A CA 1.921 53.971 52.037 0.022 0.000 0.623 30 A CB -0.399 18.627 19.000 0.044 0.000 0.818 30 A HN 0.606 nan 8.150 nan 0.000 0.443 31 E N -0.968 119.240 120.200 0.014 0.000 2.031 31 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 31 E C 2.312 178.913 176.600 0.002 0.000 0.994 31 E CA 1.208 57.615 56.400 0.012 0.000 0.800 31 E CB -0.184 29.524 29.700 0.013 0.000 0.752 31 E HN 0.401 nan 8.360 nan 0.000 0.447 32 R N 1.491 121.977 120.500 -0.022 0.000 2.105 32 R HA -0.121 4.219 4.340 -0.000 0.000 0.239 32 R C 1.962 178.179 176.300 -0.137 0.000 1.135 32 R CA 1.347 57.417 56.100 -0.049 0.000 0.967 32 R CB -0.725 29.532 30.300 -0.071 0.000 0.861 32 R HN 0.223 nan 8.270 nan 0.000 0.442 33 L N -0.085 121.016 121.223 -0.203 0.000 2.217 33 L HA -0.026 4.314 4.340 -0.000 0.000 0.211 33 L C 2.030 178.953 176.870 0.088 0.000 1.107 33 L CA 1.280 55.930 54.840 -0.317 0.000 0.783 33 L CB -0.388 41.556 42.059 -0.192 0.000 0.919 33 L HN 0.283 nan 8.230 nan 0.000 0.442 34 E N 0.034 120.277 120.200 0.072 0.000 2.418 34 E HA -0.046 4.304 4.350 -0.000 0.000 0.197 34 E C 0.434 177.110 176.600 0.127 0.000 1.026 34 E CA 0.313 56.770 56.400 0.094 0.000 0.862 34 E CB 0.315 30.044 29.700 0.048 0.000 0.799 34 E HN 0.395 nan 8.360 nan 0.000 0.518 35 K N 1.087 121.597 120.400 0.183 0.000 2.107 35 K HA 0.212 4.532 4.320 -0.000 0.000 0.251 35 K C -2.544 174.137 176.600 0.135 0.000 1.012 35 K CA -2.077 54.299 56.287 0.148 0.000 0.920 35 K CB 0.369 32.947 32.500 0.130 0.000 1.033 35 K HN -0.230 nan 8.250 nan 0.000 0.478 36 P HA -0.104 nan 4.420 nan 0.000 0.263 36 P C 0.031 177.136 177.300 -0.325 0.000 1.168 36 P CA 0.618 63.656 63.100 -0.102 0.000 0.759 36 P CB 0.406 32.075 31.700 -0.052 0.000 0.782 37 R N 3.305 123.525 120.500 -0.467 0.000 2.117 37 R HA -0.241 4.099 4.340 -0.000 0.000 0.243 37 R C 2.308 178.400 176.300 -0.347 0.000 1.143 37 R CA 1.966 57.653 56.100 -0.688 0.000 0.968 37 R CB -0.429 29.664 30.300 -0.345 0.000 0.863 37 R HN 0.582 nan 8.270 nan 0.000 0.444 38 R N 0.534 120.932 120.500 -0.170 0.000 2.127 38 R HA -0.093 4.247 4.340 -0.000 0.000 0.238 38 R C 1.895 178.182 176.300 -0.021 0.000 1.134 38 R CA 1.900 57.957 56.100 -0.071 0.000 0.975 38 R CB -0.945 29.328 30.300 -0.045 0.000 0.865 38 R HN 0.231 nan 8.270 nan 0.000 0.447 39 T N -2.243 112.309 114.554 -0.004 0.000 3.085 39 T HA -0.008 4.342 4.350 -0.000 0.000 0.263 39 T C 0.642 175.448 174.700 0.175 0.000 1.127 39 T CA 0.066 62.213 62.100 0.077 0.000 1.103 39 T CB -0.496 68.426 68.868 0.090 0.000 0.921 39 T HN 0.394 nan 8.240 nan 0.000 0.510 40 H N 1.060 120.127 119.070 -0.006 0.000 2.730 40 H HA 0.499 5.055 4.556 -0.000 0.000 0.376 40 H C 0.571 175.893 175.328 -0.010 0.000 1.299 40 H CA -0.616 55.427 56.048 -0.009 0.000 1.447 40 H CB 0.494 30.248 29.762 -0.015 0.000 1.493 40 H HN 0.401 nan 8.280 nan 0.000 0.619 41 A N 1.290 124.164 122.820 0.090 0.000 2.363 41 A HA 0.177 4.497 4.320 -0.000 0.000 0.270 41 A C -0.198 177.403 177.584 0.028 0.000 1.121 41 A CA -0.428 51.631 52.037 0.037 0.000 0.800 41 A CB 0.177 19.177 19.000 -0.000 0.000 1.052 41 A HN 0.786 nan 8.150 nan 0.000 0.493 42 E N 2.068 122.282 120.200 0.024 0.000 2.675 42 E HA 0.387 4.737 4.350 -0.000 0.000 0.236 42 E C -1.325 175.286 176.600 0.019 0.000 1.059 42 E CA -0.311 56.098 56.400 0.016 0.000 0.775 42 E CB 1.519 31.231 29.700 0.020 0.000 1.356 42 E HN 0.423 nan 8.360 nan 0.000 0.403 43 V N 1.948 121.870 119.914 0.014 0.000 2.547 43 V HA 0.358 4.478 4.120 -0.000 0.000 0.299 43 V C 0.312 176.425 176.094 0.032 0.000 1.040 43 V CA -1.036 61.281 62.300 0.028 0.000 0.913 43 V CB 1.645 33.489 31.823 0.034 0.000 0.992 43 V HN 0.506 nan 8.190 nan 0.000 0.449 44 N N 1.814 120.535 118.700 0.036 0.000 2.477 44 N HA 0.493 5.233 4.740 -0.000 0.000 0.284 44 N C 1.042 176.576 175.510 0.039 0.000 1.182 44 N CA -0.675 52.397 53.050 0.036 0.000 0.949 44 N CB 2.079 40.582 38.487 0.027 0.000 1.204 44 N HN 0.501 nan 8.380 nan 0.000 0.526 45 L N 0.603 121.850 121.223 0.040 0.000 2.042 45 L HA -0.128 4.212 4.340 -0.000 0.000 0.210 45 L C 2.347 179.225 176.870 0.012 0.000 1.076 45 L CA 1.564 56.425 54.840 0.036 0.000 0.749 45 L CB -0.830 41.249 42.059 0.034 0.000 0.893 45 L HN 0.697 nan 8.230 nan 0.000 0.432 46 G N -0.351 108.449 108.800 0.001 0.000 2.517 46 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.222 46 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.222 46 G C 1.794 176.662 174.900 -0.054 0.000 1.109 46 G CA 0.986 46.071 45.100 -0.025 0.000 0.746 46 G HN 0.315 nan 8.290 nan 0.000 0.576 47 R N -0.194 120.291 120.500 -0.024 0.000 2.057 47 R HA 0.152 4.492 4.340 -0.000 0.000 0.224 47 R C 2.654 178.943 176.300 -0.019 0.000 1.136 47 R CA 0.662 56.744 56.100 -0.030 0.000 0.968 47 R CB -0.260 30.078 30.300 0.063 0.000 0.863 47 R HN 0.392 nan 8.270 nan 0.000 0.433 48 I N 1.256 121.847 120.570 0.035 0.000 2.185 48 I HA -0.306 3.864 4.170 -0.000 0.000 0.246 48 I C 2.387 178.515 176.117 0.019 0.000 1.088 48 I CA 1.671 63.005 61.300 0.057 0.000 1.347 48 I CB -0.413 37.628 38.000 0.068 0.000 1.041 48 I HN 0.295 nan 8.210 nan 0.000 0.415 49 E N 1.480 121.670 120.200 -0.017 0.000 2.110 49 E HA -0.261 4.089 4.350 -0.000 0.000 0.193 49 E C 2.247 178.793 176.600 -0.089 0.000 0.988 49 E CA 1.452 57.830 56.400 -0.036 0.000 0.804 49 E CB -0.227 29.450 29.700 -0.039 0.000 0.745 49 E HN 0.295 nan 8.360 nan 0.000 0.458 50 R N -1.424 118.955 120.500 -0.202 0.000 2.148 50 R HA -0.065 4.275 4.340 -0.000 0.000 0.223 50 R C 0.915 176.973 176.300 -0.404 0.000 1.088 50 R CA 1.294 57.155 56.100 -0.398 0.000 0.985 50 R CB 0.011 29.887 30.300 -0.705 0.000 0.880 50 R HN 0.367 nan 8.270 nan 0.000 0.451 51 Y N -1.421 118.889 120.300 0.017 0.000 2.527 51 Y HA 0.430 4.980 4.550 -0.000 0.000 0.247 51 Y C 0.475 176.386 175.900 0.018 0.000 1.138 51 Y CA -0.625 57.484 58.100 0.015 0.000 1.228 51 Y CB 0.901 39.369 38.460 0.013 0.000 1.252 51 Y HN 0.038 nan 8.280 nan 0.000 0.531 52 A N 1.503 124.405 122.820 0.136 0.000 2.257 52 A HA 0.688 5.008 4.320 -0.000 0.000 0.289 52 A C -0.278 177.350 177.584 0.074 0.000 1.095 52 A CA -0.327 51.769 52.037 0.100 0.000 0.836 52 A CB 0.565 19.613 19.000 0.079 0.000 1.111 52 A HN 0.369 nan 8.150 nan 0.000 0.497 53 Q N 0.054 119.892 119.800 0.063 0.000 2.320 53 Q HA 0.462 4.802 4.340 -0.000 0.000 0.272 53 Q C -1.281 174.745 176.000 0.043 0.000 1.023 53 Q CA -0.710 55.123 55.803 0.049 0.000 0.855 53 Q CB 1.100 29.868 28.738 0.051 0.000 1.367 53 Q HN 0.683 nan 8.270 nan 0.000 0.406 54 E N 1.621 121.840 120.200 0.032 0.000 2.508 54 E HA -0.127 4.223 4.350 -0.000 0.000 0.266 54 E C -0.393 176.219 176.600 0.021 0.000 1.010 54 E CA 1.049 57.464 56.400 0.024 0.000 0.955 54 E CB 0.234 29.943 29.700 0.014 0.000 0.946 54 E HN 0.705 nan 8.360 nan 0.000 0.454 55 D N 1.103 121.512 120.400 0.015 0.000 3.079 55 D HA -0.208 4.432 4.640 -0.000 0.000 0.214 55 D C -0.312 175.999 176.300 0.019 0.000 1.145 55 D CA 1.304 55.303 54.000 -0.002 0.000 0.958 55 D CB -0.699 40.083 40.800 -0.030 0.000 1.117 55 D HN 0.565 nan 8.370 nan 0.000 0.416 56 E N 0.726 120.957 120.200 0.052 0.000 2.325 56 E HA 0.238 4.588 4.350 -0.000 0.000 0.248 56 E C -0.859 175.790 176.600 0.082 0.000 0.912 56 E CA -0.339 56.112 56.400 0.084 0.000 0.782 56 E CB 0.824 30.574 29.700 0.084 0.000 1.264 56 E HN -0.160 nan 8.360 nan 0.000 0.417 57 T N 2.920 117.531 114.554 0.095 0.000 2.831 57 T HA 0.027 4.377 4.350 -0.000 0.000 0.291 57 T C 0.236 174.999 174.700 0.106 0.000 0.981 57 T CA -0.104 62.060 62.100 0.106 0.000 1.174 57 T CB 0.398 69.348 68.868 0.137 0.000 0.929 57 T HN 0.201 nan 8.240 nan 0.000 0.532 58 V N 5.384 125.362 119.914 0.107 0.000 2.455 58 V HA 0.158 4.278 4.120 -0.000 0.000 0.273 58 V C 0.415 176.580 176.094 0.119 0.000 1.045 58 V CA -0.422 61.940 62.300 0.103 0.000 0.976 58 V CB 1.038 32.923 31.823 0.104 0.000 0.993 58 V HN 0.643 nan 8.190 nan 0.000 0.475 59 V N 6.491 126.468 119.914 0.105 0.000 2.347 59 V HA 0.333 4.453 4.120 -0.000 0.000 0.280 59 V C -0.076 176.061 176.094 0.071 0.000 1.021 59 V CA -0.428 61.945 62.300 0.121 0.000 0.847 59 V CB 1.881 33.806 31.823 0.170 0.000 0.990 59 V HN 0.616 nan 8.190 nan 0.000 0.444 60 V N 8.610 128.546 119.914 0.037 0.000 2.311 60 V HA 0.320 4.440 4.120 -0.000 0.000 0.275 60 V C -1.657 174.412 176.094 -0.041 0.000 1.022 60 V CA -1.466 60.828 62.300 -0.010 0.000 0.830 60 V CB 1.863 33.657 31.823 -0.049 0.000 1.012 60 V HN 0.759 nan 8.190 nan 0.000 0.452 61 P HA 0.234 nan 4.420 nan 0.000 0.228 61 P C 0.456 177.677 177.300 -0.131 0.000 1.748 61 P CA 0.652 63.706 63.100 -0.076 0.000 0.909 61 P CB 0.512 32.175 31.700 -0.062 0.000 1.882 62 G N -0.070 108.664 108.800 -0.111 0.000 2.947 62 G HA2 0.208 4.168 3.960 -0.000 0.000 0.115 62 G HA3 0.208 4.168 3.960 -0.000 0.000 0.115 62 G C -1.489 173.344 174.900 -0.113 0.000 1.214 62 G CA -0.307 44.744 45.100 -0.081 0.000 1.324 62 G HN 0.223 nan 8.290 nan 0.000 0.645 63 K N 0.060 120.403 120.400 -0.096 0.000 2.464 63 K HA 0.652 4.971 4.320 -0.000 0.000 0.253 63 K C -1.451 175.076 176.600 -0.122 0.000 0.933 63 K CA -0.545 55.654 56.287 -0.148 0.000 0.801 63 K CB 2.661 35.117 32.500 -0.074 0.000 1.271 63 K HN 0.271 nan 8.250 nan 0.000 0.430 64 V N 5.072 124.881 119.914 -0.176 0.000 2.427 64 V HA 0.436 4.556 4.120 -0.000 0.000 0.286 64 V C -0.191 175.930 176.094 0.045 0.000 1.034 64 V CA -0.775 61.503 62.300 -0.038 0.000 0.893 64 V CB 1.164 33.009 31.823 0.035 0.000 0.982 64 V HN 0.619 nan 8.190 nan 0.000 0.452 65 L N 3.057 124.312 121.223 0.052 0.000 2.342 65 L HA 0.610 4.950 4.340 -0.000 0.000 0.271 65 L C 1.212 178.119 176.870 0.061 0.000 1.008 65 L CA -0.664 54.209 54.840 0.056 0.000 0.818 65 L CB 1.652 43.732 42.059 0.035 0.000 1.296 65 L HN 0.744 nan 8.230 nan 0.000 0.427 66 G N 0.773 109.608 108.800 0.058 0.000 3.397 66 G HA2 0.089 4.049 3.960 -0.000 0.000 0.248 66 G HA3 0.089 4.049 3.960 -0.000 0.000 0.248 66 G C 0.202 175.121 174.900 0.032 0.000 1.284 66 G CA -0.011 45.117 45.100 0.047 0.000 1.570 66 G HN 0.431 nan 8.290 nan 0.000 0.587 67 S N -0.283 115.434 115.700 0.029 0.000 2.508 67 S HA 0.735 5.205 4.470 -0.000 0.000 0.284 67 S C 0.736 175.345 174.600 0.015 0.000 1.192 67 S CA 0.478 58.689 58.200 0.019 0.000 1.070 67 S CB 1.389 64.599 63.200 0.017 0.000 1.004 67 S HN 1.343 nan 8.310 nan 0.000 0.493 68 G N 1.420 110.225 108.800 0.009 0.000 2.728 68 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.294 68 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.294 68 G C -1.074 173.828 174.900 0.003 0.000 1.342 68 G CA -0.570 44.532 45.100 0.002 0.000 0.866 68 G HN 0.895 nan 8.290 nan 0.000 0.534 69 V N 0.145 120.057 119.914 -0.004 0.000 2.581 69 V HA 0.741 4.861 4.120 -0.000 0.000 0.303 69 V C 0.077 176.169 176.094 -0.005 0.000 1.041 69 V CA -0.571 61.727 62.300 -0.003 0.000 0.907 69 V CB 1.567 33.386 31.823 -0.006 0.000 0.994 69 V HN 1.149 nan 8.190 nan 0.000 0.442 70 L N 3.685 124.908 121.223 0.001 0.000 2.349 70 L HA 0.503 4.843 4.340 -0.000 0.000 0.278 70 L C 0.491 177.361 176.870 0.000 0.000 0.996 70 L CA 0.653 55.495 54.840 0.003 0.000 0.825 70 L CB 1.729 43.796 42.059 0.015 0.000 1.243 70 L HN 0.734 nan 8.230 nan 0.000 0.412 71 Q N 2.588 122.386 119.800 -0.002 0.000 2.481 71 Q HA 0.215 4.555 4.340 -0.000 0.000 0.219 71 Q C -0.174 175.827 176.000 0.001 0.000 0.920 71 Q CA -0.055 55.746 55.803 -0.002 0.000 0.915 71 Q CB 0.433 29.168 28.738 -0.005 0.000 1.057 71 Q HN 0.562 nan 8.270 nan 0.000 0.581 72 K N 2.461 122.862 120.400 0.003 0.000 2.561 72 K HA -0.087 4.233 4.320 -0.000 0.000 0.280 72 K C -0.254 176.353 176.600 0.011 0.000 0.975 72 K CA 0.299 56.591 56.287 0.008 0.000 1.024 72 K CB 0.174 32.682 32.500 0.013 0.000 0.883 72 K HN 0.020 nan 8.250 nan 0.000 0.496 73 D N 3.447 123.853 120.400 0.010 0.000 2.558 73 D HA 0.105 4.745 4.640 -0.000 0.000 0.221 73 D C -0.588 175.722 176.300 0.016 0.000 1.143 73 D CA -0.554 53.451 54.000 0.009 0.000 1.010 73 D CB -0.062 40.740 40.800 0.004 0.000 1.068 73 D HN 0.263 nan 8.370 nan 0.000 0.511 74 V N 0.052 119.980 119.914 0.023 0.000 2.850 74 V HA 0.668 4.787 4.120 -0.000 0.000 0.315 74 V C 0.371 176.490 176.094 0.041 0.000 1.064 74 V CA -0.814 61.508 62.300 0.036 0.000 0.979 74 V CB 1.744 33.596 31.823 0.049 0.000 1.039 74 V HN 0.197 nan 8.190 nan 0.000 0.452 75 T N 2.950 117.536 114.554 0.054 0.000 2.753 75 T HA 0.543 4.893 4.350 -0.000 0.000 0.297 75 T C -0.225 174.536 174.700 0.101 0.000 0.981 75 T CA -0.138 62.000 62.100 0.063 0.000 0.956 75 T CB 0.855 69.760 68.868 0.061 0.000 0.936 75 T HN 0.651 nan 8.240 nan 0.000 0.463 76 V N 3.113 123.104 119.914 0.128 0.000 2.439 76 V HA 0.742 4.862 4.120 -0.000 0.000 0.282 76 V C 0.237 176.506 176.094 0.292 0.000 1.039 76 V CA -0.876 61.547 62.300 0.206 0.000 0.913 76 V CB 1.301 33.285 31.823 0.267 0.000 0.983 76 V HN 0.988 nan 8.190 nan 0.000 0.460 77 A N 4.118 127.082 122.820 0.240 0.000 2.311 77 A HA 0.943 5.263 4.320 -0.000 0.000 0.306 77 A C -0.153 177.480 177.584 0.080 0.000 1.189 77 A CA -0.073 52.099 52.037 0.224 0.000 0.791 77 A CB 1.223 20.327 19.000 0.175 0.000 1.172 77 A HN 1.302 nan 8.150 nan 0.000 0.481 78 A N 1.567 124.340 122.820 -0.078 0.000 2.530 78 A HA 0.686 5.006 4.320 -0.000 0.000 0.288 78 A C 0.623 178.029 177.584 -0.296 0.000 1.172 78 A CA -0.171 51.662 52.037 -0.341 0.000 0.733 78 A CB 0.320 18.856 19.000 -0.773 0.000 1.320 78 A HN 1.087 nan 8.150 nan 0.000 0.419 79 V N 0.131 119.893 119.914 -0.253 0.000 2.667 79 V HA 0.096 4.216 4.120 -0.000 0.000 0.252 79 V C 0.495 176.494 176.094 -0.158 0.000 1.065 79 V CA 2.400 64.607 62.300 -0.155 0.000 1.083 79 V CB -0.888 30.871 31.823 -0.107 0.000 0.692 79 V HN 0.938 nan 8.190 nan 0.000 0.468 80 D N -2.401 117.803 120.400 -0.326 0.000 2.783 80 D HA 0.349 4.989 4.640 -0.000 0.000 0.253 80 D C -1.678 174.357 176.300 -0.441 0.000 1.206 80 D CA -0.569 53.296 54.000 -0.225 0.000 0.740 80 D CB 0.939 41.711 40.800 -0.046 0.000 1.313 80 D HN -0.088 nan 8.370 nan 0.000 0.427 81 F N 0.773 120.730 119.950 0.012 0.000 2.563 81 F HA 0.550 5.077 4.527 0.000 0.000 0.316 81 F C 0.983 176.790 175.800 0.011 0.000 1.076 81 F CA -0.898 57.110 58.000 0.013 0.000 0.921 81 F CB 1.845 40.852 39.000 0.011 0.000 1.209 81 F HN 0.250 nan 8.300 nan 0.000 0.462 82 S N 0.269 116.081 115.700 0.186 0.000 2.596 82 S HA 0.317 4.787 4.470 -0.000 0.000 0.260 82 S C 1.294 175.964 174.600 0.116 0.000 1.336 82 S CA -0.172 58.095 58.200 0.113 0.000 0.993 82 S CB 0.939 64.186 63.200 0.078 0.000 0.923 82 S HN 0.956 nan 8.310 nan 0.000 0.567 83 G N 0.244 109.087 108.800 0.072 0.000 2.432 83 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.219 83 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.219 83 G C 1.217 176.139 174.900 0.037 0.000 1.135 83 G CA 1.065 46.194 45.100 0.049 0.000 0.767 83 G HN 0.733 nan 8.290 nan 0.000 0.550 84 T N 1.284 115.863 114.554 0.041 0.000 2.857 84 T HA 0.139 4.489 4.350 -0.000 0.000 0.266 84 T C 2.824 177.548 174.700 0.039 0.000 1.048 84 T CA 1.230 63.349 62.100 0.032 0.000 1.139 84 T CB -0.232 68.654 68.868 0.030 0.000 0.874 84 T HN 0.355 nan 8.240 nan 0.000 0.455 85 A N 1.610 124.474 122.820 0.072 0.000 1.858 85 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 85 A C 2.145 179.762 177.584 0.055 0.000 1.190 85 A CA 1.943 54.041 52.037 0.100 0.000 0.617 85 A CB -0.746 18.368 19.000 0.190 0.000 0.827 85 A HN 0.580 nan 8.150 nan 0.000 0.443 86 E N -1.021 119.195 120.200 0.025 0.000 2.267 86 E HA -0.158 4.192 4.350 -0.000 0.000 0.197 86 E C 1.788 178.319 176.600 -0.116 0.000 0.998 86 E CA 1.590 57.892 56.400 -0.165 0.000 0.830 86 E CB -0.102 29.486 29.700 -0.187 0.000 0.751 86 E HN 0.578 nan 8.360 nan 0.000 0.491 87 T N 0.216 114.742 114.554 -0.047 0.000 2.814 87 T HA -0.028 4.322 4.350 -0.000 0.000 0.254 87 T C 1.583 176.264 174.700 -0.031 0.000 1.037 87 T CA 0.997 63.074 62.100 -0.038 0.000 1.143 87 T CB -0.017 68.841 68.868 -0.017 0.000 0.866 87 T HN 0.127 nan 8.240 nan 0.000 0.431 88 K N 0.749 121.141 120.400 -0.013 0.000 2.103 88 K HA -0.028 4.292 4.320 -0.000 0.000 0.207 88 K C 2.171 178.763 176.600 -0.013 0.000 1.048 88 K CA 1.181 57.464 56.287 -0.006 0.000 0.930 88 K CB -0.351 32.154 32.500 0.008 0.000 0.716 88 K HN 0.348 nan 8.250 nan 0.000 0.444 89 I N 1.423 121.980 120.570 -0.022 0.000 2.133 89 I HA -0.247 3.923 4.170 -0.000 0.000 0.238 89 I C 1.396 177.483 176.117 -0.049 0.000 1.074 89 I CA 1.194 62.476 61.300 -0.029 0.000 1.342 89 I CB -0.328 37.647 38.000 -0.042 0.000 1.053 89 I HN 0.063 nan 8.210 nan 0.000 0.404 90 D N 0.731 121.083 120.400 -0.080 0.000 2.411 90 D HA -0.169 4.471 4.640 -0.000 0.000 0.226 90 D C 2.050 178.324 176.300 -0.044 0.000 0.988 90 D CA 0.802 54.759 54.000 -0.072 0.000 0.938 90 D CB -0.145 40.601 40.800 -0.090 0.000 0.883 90 D HN 0.513 nan 8.370 nan 0.000 0.525 91 Q N -0.620 119.160 119.800 -0.033 0.000 2.250 91 Q HA 0.005 4.345 4.340 -0.000 0.000 0.200 91 Q C 1.878 177.868 176.000 -0.017 0.000 0.941 91 Q CA 0.837 56.627 55.803 -0.022 0.000 0.872 91 Q CB 0.653 29.382 28.738 -0.016 0.000 0.965 91 Q HN 0.353 nan 8.270 nan 0.000 0.480 92 V N -5.440 114.465 119.914 -0.015 0.000 3.451 92 V HA 0.529 4.649 4.120 -0.000 0.000 0.288 92 V C 0.544 176.633 176.094 -0.008 0.000 1.502 92 V CA 0.350 62.645 62.300 -0.009 0.000 1.026 92 V CB 0.750 32.570 31.823 -0.004 0.000 0.840 92 V HN 0.200 nan 8.190 nan 0.000 0.437 93 G N -0.094 108.698 108.800 -0.014 0.000 3.000 93 G HA2 0.595 4.555 3.960 -0.000 0.000 0.170 93 G HA3 0.595 4.555 3.960 -0.000 0.000 0.170 93 G C -1.544 173.341 174.900 -0.025 0.000 1.160 93 G CA -0.059 45.035 45.100 -0.010 0.000 0.945 93 G HN 0.227 nan 8.290 nan 0.000 0.593 94 E N -0.344 119.840 120.200 -0.026 0.000 2.294 94 E HA 0.551 4.901 4.350 -0.000 0.000 0.272 94 E C -0.704 175.848 176.600 -0.080 0.000 0.896 94 E CA -0.775 55.593 56.400 -0.053 0.000 0.802 94 E CB 1.847 31.529 29.700 -0.029 0.000 1.267 94 E HN 0.722 nan 8.360 nan 0.000 0.406 95 A N 3.197 125.895 122.820 -0.204 0.000 2.366 95 A HA 0.594 4.914 4.320 -0.000 0.000 0.272 95 A C -0.640 176.769 177.584 -0.291 0.000 1.135 95 A CA -0.275 51.501 52.037 -0.434 0.000 0.804 95 A CB 0.757 19.178 19.000 -0.964 0.000 1.064 95 A HN 0.327 nan 8.150 nan 0.000 0.499 96 V N 2.063 121.965 119.914 -0.020 0.000 2.888 96 V HA 0.481 4.601 4.120 -0.000 0.000 0.309 96 V C 0.442 176.702 176.094 0.277 0.000 1.114 96 V CA -0.342 62.014 62.300 0.092 0.000 0.940 96 V CB 2.212 34.080 31.823 0.075 0.000 1.021 96 V HN 1.169 nan 8.190 nan 0.000 0.426 97 S N 3.340 119.149 115.700 0.181 0.000 2.576 97 S HA 0.279 4.749 4.470 -0.000 0.000 0.276 97 S C 0.845 175.472 174.600 0.045 0.000 1.339 97 S CA -0.260 58.031 58.200 0.151 0.000 1.039 97 S CB 0.887 64.135 63.200 0.081 0.000 0.902 97 S HN 0.542 nan 8.310 nan 0.000 0.516 98 L N 2.299 123.512 121.223 -0.017 0.000 2.131 98 L HA 0.010 4.349 4.340 -0.000 0.000 0.210 98 L C 2.433 179.179 176.870 -0.207 0.000 1.092 98 L CA 1.796 56.559 54.840 -0.129 0.000 0.759 98 L CB -1.203 40.764 42.059 -0.154 0.000 0.903 98 L HN 0.827 nan 8.230 nan 0.000 0.435 99 E N -1.047 119.073 120.200 -0.134 0.000 2.160 99 E HA -0.239 4.111 4.350 -0.000 0.000 0.195 99 E C 2.204 178.730 176.600 -0.123 0.000 0.991 99 E CA 1.191 57.508 56.400 -0.138 0.000 0.810 99 E CB -0.144 29.508 29.700 -0.079 0.000 0.742 99 E HN 0.571 nan 8.360 nan 0.000 0.466 100 Q N -0.222 119.534 119.800 -0.074 0.000 2.096 100 Q HA 0.015 4.355 4.340 -0.000 0.000 0.197 100 Q C 2.289 178.258 176.000 -0.052 0.000 0.964 100 Q CA 1.025 56.801 55.803 -0.044 0.000 0.838 100 Q CB -0.144 28.590 28.738 -0.007 0.000 0.906 100 Q HN 0.303 nan 8.270 nan 0.000 0.444 101 A N 1.503 124.283 122.820 -0.066 0.000 1.873 101 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 101 A C 2.058 179.577 177.584 -0.108 0.000 1.193 101 A CA 1.430 53.450 52.037 -0.029 0.000 0.629 101 A CB -0.923 18.068 19.000 -0.015 0.000 0.826 101 A HN 0.341 nan 8.150 nan 0.000 0.447 102 I N -0.680 119.637 120.570 -0.422 0.000 2.399 102 I HA -0.298 3.872 4.170 -0.000 0.000 0.254 102 I C 2.549 178.577 176.117 -0.149 0.000 1.146 102 I CA 1.965 62.952 61.300 -0.522 0.000 1.412 102 I CB -0.278 37.348 38.000 -0.622 0.000 1.076 102 I HN 0.600 nan 8.210 nan 0.000 0.432 103 E N 0.834 120.981 120.200 -0.089 0.000 2.075 103 E HA -0.127 4.223 4.350 -0.000 0.000 0.190 103 E C 1.762 178.377 176.600 0.025 0.000 0.969 103 E CA 0.492 56.878 56.400 -0.024 0.000 0.815 103 E CB 0.175 29.857 29.700 -0.030 0.000 0.776 103 E HN 0.421 nan 8.360 nan 0.000 0.457 104 N N 1.246 119.968 118.700 0.035 0.000 2.453 104 N HA -0.120 4.620 4.740 -0.000 0.000 0.183 104 N C 0.303 175.872 175.510 0.098 0.000 1.041 104 N CA 0.792 53.877 53.050 0.058 0.000 0.900 104 N CB 0.001 38.521 38.487 0.055 0.000 0.961 104 N HN 0.092 nan 8.380 nan 0.000 0.443 105 N N -0.150 118.642 118.700 0.154 0.000 2.700 105 N HA 0.143 4.883 4.740 -0.000 0.000 0.242 105 N C -2.333 173.384 175.510 0.346 0.000 1.541 105 N CA -1.421 51.761 53.050 0.219 0.000 0.764 105 N CB 0.908 39.543 38.487 0.247 0.000 1.319 105 N HN -0.147 nan 8.380 nan 0.000 0.518 106 P HA -0.074 nan 4.420 nan 0.000 0.222 106 P C 0.134 177.633 177.300 0.332 0.000 1.147 106 P CA 1.059 64.361 63.100 0.336 0.000 0.790 106 P CB 0.527 32.328 31.700 0.169 0.000 0.780 107 E N -0.285 120.022 120.200 0.178 0.000 2.476 107 E HA 0.241 4.591 4.350 -0.000 0.000 0.191 107 E C 1.170 177.714 176.600 -0.094 0.000 1.064 107 E CA 0.178 56.606 56.400 0.046 0.000 0.866 107 E CB -1.183 28.535 29.700 0.030 0.000 0.952 107 E HN 0.178 nan 8.360 nan 0.000 0.492 108 G N 1.815 110.550 108.800 -0.109 0.000 2.306 108 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.274 108 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.274 108 G C 0.040 174.732 174.900 -0.348 0.000 0.890 108 G CA 0.725 45.495 45.100 -0.550 0.000 1.298 108 G HN 0.289 nan 8.290 nan 0.000 0.445 109 S N 0.704 116.324 115.700 -0.132 0.000 2.648 109 S HA 0.695 5.165 4.470 -0.000 0.000 0.305 109 S C 0.282 174.876 174.600 -0.010 0.000 1.094 109 S CA -0.613 57.518 58.200 -0.115 0.000 0.983 109 S CB 1.373 64.553 63.200 -0.034 0.000 1.101 109 S HN 0.797 nan 8.310 nan 0.000 0.514 110 H N -1.230 117.807 119.070 -0.055 0.000 2.592 110 H HA -0.116 4.440 4.556 0.000 0.000 0.323 110 H C -0.615 174.699 175.328 -0.023 0.000 1.117 110 H CA 0.867 56.897 56.048 -0.029 0.000 1.120 110 H CB -1.510 28.247 29.762 -0.007 0.000 1.561 110 H HN 0.649 nan 8.280 nan 0.000 0.409 111 V N 1.155 121.067 119.914 -0.004 0.000 2.709 111 V HA 0.626 4.746 4.120 -0.000 0.000 0.308 111 V C -0.414 175.665 176.094 -0.024 0.000 1.062 111 V CA -0.993 61.302 62.300 -0.008 0.000 0.901 111 V CB 2.561 34.331 31.823 -0.089 0.000 1.003 111 V HN 0.428 nan 8.190 nan 0.000 0.425 112 R N 4.806 125.315 120.500 0.014 0.000 2.393 112 R HA 0.705 5.045 4.340 -0.000 0.000 0.315 112 R C -1.624 174.687 176.300 0.018 0.000 0.952 112 R CA -0.327 55.779 56.100 0.010 0.000 0.842 112 R CB 1.758 32.079 30.300 0.035 0.000 1.163 112 R HN 0.620 nan 8.270 nan 0.000 0.450 113 V N 6.324 126.236 119.914 -0.004 0.000 2.498 113 V HA 0.396 4.516 4.120 -0.000 0.000 0.279 113 V C 0.019 176.120 176.094 0.011 0.000 1.048 113 V CA -0.328 61.975 62.300 0.006 0.000 0.967 113 V CB 1.165 32.979 31.823 -0.014 0.000 0.988 113 V HN 0.612 nan 8.190 nan 0.000 0.473 114 I N 5.897 126.485 120.570 0.030 0.000 2.582 114 I HA 0.655 4.825 4.170 -0.000 0.000 0.292 114 I C -0.061 176.077 176.117 0.035 0.000 1.066 114 I CA -0.523 60.804 61.300 0.044 0.000 1.053 114 I CB 2.060 40.110 38.000 0.083 0.000 1.241 114 I HN 0.821 nan 8.210 nan 0.000 0.421 115 R N 0.000 120.521 120.500 0.035 0.000 2.786 115 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 115 R CA 0.000 56.117 56.100 0.029 0.000 0.921 115 R CB 0.000 30.309 30.300 0.015 0.000 0.687 115 R HN 0.000 nan 8.270 nan 0.000 0.535