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 1q81_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 0.000 174.596 174.600 -0.007 0.000 1.055 1 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 1 S CB 0.000 63.197 63.200 -0.006 0.000 0.593 2 K N 1.290 121.688 120.400 -0.004 0.000 2.249 2 K HA 0.482 4.802 4.320 -0.000 0.000 0.280 2 K C 0.865 177.461 176.600 -0.007 0.000 1.033 2 K CA -0.185 56.098 56.287 -0.007 0.000 0.946 2 K CB 1.312 33.815 32.500 0.004 0.000 1.005 2 K HN 0.251 nan 8.250 nan 0.000 0.469 3 T N 0.920 115.466 114.554 -0.012 0.000 2.939 3 T HA -0.056 4.294 4.350 -0.000 0.000 0.254 3 T C 0.738 175.434 174.700 -0.007 0.000 1.041 3 T CA 0.349 62.443 62.100 -0.010 0.000 1.142 3 T CB -0.046 68.815 68.868 -0.013 0.000 0.874 3 T HN 0.448 nan 8.240 nan 0.000 0.452 4 N N 2.300 120.996 118.700 -0.007 0.000 2.411 4 N HA 0.021 4.761 4.740 -0.000 0.000 0.265 4 N C -2.160 173.349 175.510 -0.002 0.000 1.266 4 N CA -1.296 51.751 53.050 -0.004 0.000 0.889 4 N CB 1.549 40.034 38.487 -0.003 0.000 1.069 4 N HN 0.073 nan 8.380 nan 0.000 0.476 5 P HA 0.018 nan 4.420 nan 0.000 0.222 5 P C 1.009 178.308 177.300 -0.003 0.000 1.153 5 P CA 0.927 64.026 63.100 -0.002 0.000 0.798 5 P CB 0.440 32.138 31.700 -0.003 0.000 0.796 6 R N -0.544 119.955 120.500 -0.002 0.000 2.055 6 R HA -0.013 4.327 4.340 -0.000 0.000 0.228 6 R C 2.160 178.458 176.300 -0.004 0.000 1.143 6 R CA 0.998 57.096 56.100 -0.004 0.000 0.945 6 R CB -1.661 28.637 30.300 -0.002 0.000 0.841 6 R HN 0.157 nan 8.270 nan 0.000 0.429 7 L N 1.201 122.425 121.223 0.001 0.000 2.189 7 L HA -0.149 4.191 4.340 -0.000 0.000 0.214 7 L C 2.324 179.200 176.870 0.009 0.000 1.097 7 L CA 1.750 56.595 54.840 0.009 0.000 0.764 7 L CB -0.466 41.606 42.059 0.023 0.000 0.900 7 L HN 0.074 nan 8.230 nan 0.000 0.436 8 S N -1.734 113.969 115.700 0.005 0.000 2.387 8 S HA -0.112 4.358 4.470 -0.000 0.000 0.226 8 S C 1.993 176.591 174.600 -0.002 0.000 1.026 8 S CA 1.309 59.511 58.200 0.004 0.000 0.972 8 S CB -0.224 62.977 63.200 0.002 0.000 0.814 8 S HN 0.674 nan 8.310 nan 0.000 0.477 9 S N 1.834 117.529 115.700 -0.008 0.000 2.345 9 S HA 0.001 4.471 4.470 -0.000 0.000 0.219 9 S C 1.728 176.314 174.600 -0.023 0.000 1.031 9 S CA 1.078 59.269 58.200 -0.014 0.000 0.984 9 S CB -0.690 62.501 63.200 -0.015 0.000 0.874 9 S HN 0.491 nan 8.310 nan 0.000 0.451 10 L N 2.480 123.686 121.223 -0.027 0.000 2.021 10 L HA -0.139 4.201 4.340 -0.000 0.000 0.215 10 L C 1.924 178.766 176.870 -0.047 0.000 1.074 10 L CA 1.721 56.533 54.840 -0.046 0.000 0.760 10 L CB -0.797 41.236 42.059 -0.043 0.000 0.889 10 L HN 0.309 nan 8.230 nan 0.000 0.433 11 I N -0.554 120.002 120.570 -0.024 0.000 2.208 11 I HA -0.338 3.832 4.170 -0.000 0.000 0.245 11 I C 2.598 178.707 176.117 -0.014 0.000 1.097 11 I CA 1.285 62.576 61.300 -0.014 0.000 1.363 11 I CB -0.635 37.368 38.000 0.006 0.000 1.051 11 I HN 0.453 nan 8.210 nan 0.000 0.413 12 A N 0.651 123.463 122.820 -0.013 0.000 1.883 12 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 12 A C 1.940 179.512 177.584 -0.020 0.000 1.186 12 A CA 2.204 54.235 52.037 -0.010 0.000 0.624 12 A CB -0.645 18.349 19.000 -0.009 0.000 0.822 12 A HN 0.367 nan 8.150 nan 0.000 0.444 13 D N 0.101 120.478 120.400 -0.038 0.000 2.097 13 D HA -0.125 4.515 4.640 -0.000 0.000 0.195 13 D C 1.956 178.209 176.300 -0.078 0.000 0.989 13 D CA 1.004 54.969 54.000 -0.058 0.000 0.827 13 D CB -0.506 40.248 40.800 -0.076 0.000 0.966 13 D HN 0.434 nan 8.370 nan 0.000 0.456 14 L N 0.608 121.776 121.223 -0.092 0.000 2.043 14 L HA -0.239 4.101 4.340 -0.000 0.000 0.212 14 L C 2.400 179.276 176.870 0.010 0.000 1.075 14 L CA 1.415 56.198 54.840 -0.095 0.000 0.752 14 L CB -0.255 41.771 42.059 -0.054 0.000 0.891 14 L HN 0.035 nan 8.230 nan 0.000 0.432 15 K N -0.807 119.603 120.400 0.017 0.000 1.973 15 K HA -0.190 4.130 4.320 -0.000 0.000 0.212 15 K C 2.323 178.948 176.600 0.041 0.000 1.047 15 K CA 1.642 57.953 56.287 0.040 0.000 0.937 15 K CB -0.456 32.059 32.500 0.024 0.000 0.721 15 K HN 0.082 nan 8.250 nan 0.000 0.440 16 S N 0.490 116.200 115.700 0.018 0.000 2.389 16 S HA -0.279 4.191 4.470 -0.000 0.000 0.231 16 S C 1.969 176.591 174.600 0.036 0.000 1.052 16 S CA 1.645 59.856 58.200 0.018 0.000 1.053 16 S CB -0.283 62.917 63.200 -0.000 0.000 0.886 16 S HN 0.427 nan 8.310 nan 0.000 0.456 17 A N 1.143 123.987 122.820 0.039 0.000 1.854 17 A HA 0.303 4.623 4.320 -0.000 0.000 0.214 17 A C 2.509 180.205 177.584 0.187 0.000 1.192 17 A CA 1.748 53.840 52.037 0.091 0.000 0.611 17 A CB -1.502 17.509 19.000 0.019 0.000 0.832 17 A HN 0.783 nan 8.150 nan 0.000 0.442 18 A N -0.056 122.900 122.820 0.227 0.000 1.948 18 A HA -0.233 4.087 4.320 -0.000 0.000 0.220 18 A C 2.261 179.908 177.584 0.106 0.000 1.177 18 A CA 1.884 54.044 52.037 0.206 0.000 0.636 18 A CB -0.468 18.644 19.000 0.185 0.000 0.815 18 A HN 0.591 nan 8.150 nan 0.000 0.449 19 R N -0.610 119.939 120.500 0.081 0.000 2.056 19 R HA -0.022 4.318 4.340 -0.000 0.000 0.227 19 R C 2.644 178.972 176.300 0.047 0.000 1.149 19 R CA 1.467 57.597 56.100 0.051 0.000 0.937 19 R CB -0.598 29.726 30.300 0.039 0.000 0.835 19 R HN 0.483 nan 8.270 nan 0.000 0.430 20 S N 0.945 116.675 115.700 0.050 0.000 2.404 20 S HA -0.101 4.369 4.470 -0.000 0.000 0.216 20 S C 1.071 175.702 174.600 0.051 0.000 1.039 20 S CA 1.083 59.309 58.200 0.044 0.000 1.062 20 S CB -0.288 62.938 63.200 0.042 0.000 1.046 20 S HN 0.269 nan 8.310 nan 0.000 0.415 21 S N 0.630 116.375 115.700 0.074 0.000 2.589 21 S HA 0.237 4.707 4.470 -0.000 0.000 0.256 21 S C 1.486 176.121 174.600 0.058 0.000 1.383 21 S CA 0.118 58.367 58.200 0.081 0.000 0.983 21 S CB 0.110 63.393 63.200 0.139 0.000 0.908 21 S HN 0.618 nan 8.310 nan 0.000 0.572 22 G N -0.142 108.678 108.800 0.033 0.000 2.920 22 G HA2 0.340 4.300 3.960 -0.000 0.000 0.208 22 G HA3 0.340 4.300 3.960 -0.000 0.000 0.208 22 G C 0.688 175.567 174.900 -0.035 0.000 1.159 22 G CA 0.046 45.145 45.100 -0.001 0.000 0.784 22 G HN 0.891 nan 8.290 nan 0.000 0.535 23 G N -0.779 107.999 108.800 -0.037 0.000 2.583 23 G HA2 0.373 4.333 3.960 -0.000 0.000 0.230 23 G HA3 0.373 4.333 3.960 -0.000 0.000 0.230 23 G C 0.838 175.660 174.900 -0.130 0.000 1.249 23 G CA 0.403 45.402 45.100 -0.169 0.000 0.857 23 G HN 0.687 nan 8.290 nan 0.000 0.569 24 A N 0.406 123.097 122.820 -0.215 0.000 2.141 24 A HA 0.313 4.633 4.320 -0.000 0.000 0.196 24 A C 2.185 179.682 177.584 -0.146 0.000 1.502 24 A CA 1.175 53.134 52.037 -0.130 0.000 1.075 24 A CB -0.105 18.822 19.000 -0.121 0.000 1.217 24 A HN 1.368 nan 8.150 nan 0.000 0.477 25 V N -3.093 116.634 119.914 -0.312 0.000 2.358 25 V HA -0.200 3.920 4.120 -0.000 0.000 0.246 25 V C 2.142 178.230 176.094 -0.010 0.000 1.047 25 V CA 1.637 63.757 62.300 -0.299 0.000 1.035 25 V CB -1.656 29.767 31.823 -0.667 0.000 0.658 25 V HN 0.672 nan 8.190 nan 0.000 0.452 26 W N 1.469 122.760 121.300 -0.016 0.000 2.358 26 W HA 0.054 4.714 4.660 -0.000 0.000 0.303 26 W C 2.714 179.222 176.519 -0.018 0.000 1.208 26 W CA 0.493 57.829 57.345 -0.015 0.000 1.274 26 W CB -0.705 28.750 29.460 -0.008 0.000 1.138 26 W HN 0.368 nan 8.180 nan 0.000 0.515 27 G N -0.031 108.897 108.800 0.213 0.000 2.408 27 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.217 27 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.217 27 G C 0.868 175.813 174.900 0.074 0.000 1.150 27 G CA 1.501 46.668 45.100 0.113 0.000 0.776 27 G HN 0.209 nan 8.290 nan 0.000 0.542 28 D N -0.176 120.257 120.400 0.056 0.000 2.097 28 D HA -0.112 4.527 4.640 -0.000 0.000 0.195 28 D C 2.671 178.991 176.300 0.033 0.000 0.989 28 D CA 1.083 55.097 54.000 0.024 0.000 0.827 28 D CB -0.021 40.776 40.800 -0.005 0.000 0.966 28 D HN 0.135 nan 8.370 nan 0.000 0.456 29 V N 0.722 120.684 119.914 0.079 0.000 2.343 29 V HA -0.215 3.905 4.120 -0.000 0.000 0.247 29 V C 2.524 178.627 176.094 0.017 0.000 1.051 29 V CA 1.645 63.980 62.300 0.057 0.000 1.036 29 V CB -0.981 30.930 31.823 0.148 0.000 0.654 29 V HN 0.311 nan 8.190 nan 0.000 0.451 30 A N 0.092 122.943 122.820 0.051 0.000 1.903 30 A HA -0.319 4.000 4.320 -0.000 0.000 0.219 30 A C 2.176 179.766 177.584 0.011 0.000 1.191 30 A CA 2.362 54.416 52.037 0.027 0.000 0.638 30 A CB -0.549 18.479 19.000 0.046 0.000 0.823 30 A HN 0.664 nan 8.150 nan 0.000 0.451 31 E N -1.272 118.936 120.200 0.014 0.000 2.047 31 E HA -0.215 4.135 4.350 -0.000 0.000 0.191 31 E C 2.335 178.933 176.600 -0.004 0.000 0.987 31 E CA 1.143 57.549 56.400 0.010 0.000 0.799 31 E CB -0.202 29.505 29.700 0.011 0.000 0.752 31 E HN 0.424 nan 8.360 nan 0.000 0.449 32 R N 1.659 122.136 120.500 -0.037 0.000 2.083 32 R HA -0.119 4.221 4.340 -0.000 0.000 0.237 32 R C 2.110 178.308 176.300 -0.170 0.000 1.137 32 R CA 1.411 57.460 56.100 -0.085 0.000 0.951 32 R CB -0.921 29.303 30.300 -0.126 0.000 0.851 32 R HN 0.211 nan 8.270 nan 0.000 0.434 33 L N 0.392 121.482 121.223 -0.222 0.000 2.127 33 L HA -0.166 4.174 4.340 -0.000 0.000 0.211 33 L C 2.143 179.110 176.870 0.162 0.000 1.089 33 L CA 1.784 56.491 54.840 -0.221 0.000 0.757 33 L CB -0.468 41.532 42.059 -0.098 0.000 0.899 33 L HN 0.354 nan 8.230 nan 0.000 0.434 34 E N -0.232 120.025 120.200 0.096 0.000 2.274 34 E HA -0.066 4.283 4.350 -0.000 0.000 0.194 34 E C 0.633 177.315 176.600 0.137 0.000 0.996 34 E CA 0.310 56.773 56.400 0.104 0.000 0.840 34 E CB 0.168 29.900 29.700 0.053 0.000 0.772 34 E HN 0.431 nan 8.360 nan 0.000 0.491 35 K N 1.410 121.916 120.400 0.177 0.000 2.230 35 K HA 0.108 4.427 4.320 -0.000 0.000 0.253 35 K C -2.486 174.210 176.600 0.160 0.000 1.008 35 K CA -1.736 54.644 56.287 0.154 0.000 0.910 35 K CB -0.054 32.524 32.500 0.129 0.000 0.994 35 K HN -0.206 nan 8.250 nan 0.000 0.495 36 P HA -0.069 nan 4.420 nan 0.000 0.261 36 P C 0.012 177.192 177.300 -0.200 0.000 1.173 36 P CA 0.539 63.605 63.100 -0.057 0.000 0.760 36 P CB 0.410 32.097 31.700 -0.021 0.000 0.783 37 R N 3.572 123.849 120.500 -0.373 0.000 2.140 37 R HA -0.278 4.062 4.340 -0.000 0.000 0.250 37 R C 2.230 178.389 176.300 -0.235 0.000 1.150 37 R CA 2.133 57.916 56.100 -0.530 0.000 0.966 37 R CB -0.491 29.631 30.300 -0.295 0.000 0.869 37 R HN 0.592 nan 8.270 nan 0.000 0.445 38 R N 0.424 120.859 120.500 -0.109 0.000 2.159 38 R HA -0.089 4.251 4.340 -0.000 0.000 0.237 38 R C 1.902 178.212 176.300 0.017 0.000 1.131 38 R CA 1.892 57.971 56.100 -0.034 0.000 0.982 38 R CB -0.847 29.439 30.300 -0.023 0.000 0.868 38 R HN 0.269 nan 8.270 nan 0.000 0.453 39 T N -2.356 112.229 114.554 0.052 0.000 3.067 39 T HA 0.006 4.356 4.350 -0.000 0.000 0.261 39 T C 0.701 175.513 174.700 0.186 0.000 1.110 39 T CA -0.009 62.156 62.100 0.108 0.000 1.113 39 T CB -0.456 68.480 68.868 0.113 0.000 0.917 39 T HN 0.351 nan 8.240 nan 0.000 0.499 40 H N 1.283 120.347 119.070 -0.010 0.000 2.822 40 H HA 0.467 5.023 4.556 -0.000 0.000 0.373 40 H C 0.591 175.911 175.328 -0.014 0.000 1.223 40 H CA -0.413 55.627 56.048 -0.014 0.000 1.436 40 H CB 0.515 30.265 29.762 -0.020 0.000 1.439 40 H HN 0.431 nan 8.280 nan 0.000 0.618 41 A N 1.821 124.678 122.820 0.063 0.000 2.340 41 A HA 0.220 4.540 4.320 -0.000 0.000 0.268 41 A C -0.234 177.364 177.584 0.024 0.000 1.100 41 A CA -0.482 51.572 52.037 0.028 0.000 0.803 41 A CB 0.338 19.336 19.000 -0.003 0.000 1.043 41 A HN 0.801 nan 8.150 nan 0.000 0.488 42 E N 1.224 121.437 120.200 0.022 0.000 2.373 42 E HA 0.450 4.799 4.350 -0.000 0.000 0.251 42 E C -1.583 175.030 176.600 0.022 0.000 0.923 42 E CA -0.393 56.016 56.400 0.015 0.000 0.798 42 E CB 1.834 31.545 29.700 0.019 0.000 1.303 42 E HN 0.360 nan 8.360 nan 0.000 0.412 43 V N 2.487 122.414 119.914 0.022 0.000 2.540 43 V HA 0.355 4.475 4.120 -0.000 0.000 0.302 43 V C 0.089 176.212 176.094 0.047 0.000 1.035 43 V CA -1.140 61.184 62.300 0.040 0.000 0.873 43 V CB 1.781 33.634 31.823 0.050 0.000 0.992 43 V HN 0.564 nan 8.190 nan 0.000 0.428 44 N N 2.232 120.962 118.700 0.049 0.000 2.463 44 N HA 0.454 5.194 4.740 -0.000 0.000 0.270 44 N C 1.191 176.733 175.510 0.054 0.000 1.205 44 N CA -0.553 52.527 53.050 0.049 0.000 0.974 44 N CB 1.881 40.391 38.487 0.038 0.000 1.197 44 N HN 0.534 nan 8.380 nan 0.000 0.504 45 L N 0.600 121.854 121.223 0.052 0.000 2.043 45 L HA -0.144 4.196 4.340 -0.000 0.000 0.212 45 L C 2.410 179.296 176.870 0.027 0.000 1.075 45 L CA 1.614 56.481 54.840 0.046 0.000 0.752 45 L CB -0.968 41.114 42.059 0.038 0.000 0.891 45 L HN 0.681 nan 8.230 nan 0.000 0.432 46 G N -0.135 108.675 108.800 0.017 0.000 2.545 46 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.222 46 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.222 46 G C 1.806 176.693 174.900 -0.021 0.000 1.126 46 G CA 1.211 46.309 45.100 -0.004 0.000 0.754 46 G HN 0.326 nan 8.290 nan 0.000 0.583 47 R N -0.128 120.382 120.500 0.018 0.000 2.055 47 R HA 0.142 4.482 4.340 -0.000 0.000 0.226 47 R C 2.696 179.026 176.300 0.050 0.000 1.135 47 R CA 0.784 56.912 56.100 0.046 0.000 0.959 47 R CB -0.261 30.118 30.300 0.131 0.000 0.854 47 R HN 0.418 nan 8.270 nan 0.000 0.431 48 I N 1.104 121.718 120.570 0.073 0.000 2.194 48 I HA -0.282 3.888 4.170 -0.000 0.000 0.246 48 I C 2.388 178.524 176.117 0.033 0.000 1.093 48 I CA 1.562 62.912 61.300 0.082 0.000 1.355 48 I CB -0.454 37.595 38.000 0.083 0.000 1.046 48 I HN 0.285 nan 8.210 nan 0.000 0.413 49 E N 1.654 121.851 120.200 -0.004 0.000 2.085 49 E HA -0.269 4.081 4.350 -0.000 0.000 0.194 49 E C 2.252 178.798 176.600 -0.089 0.000 0.994 49 E CA 1.535 57.916 56.400 -0.031 0.000 0.801 49 E CB -0.247 29.433 29.700 -0.034 0.000 0.743 49 E HN 0.283 nan 8.360 nan 0.000 0.453 50 R N -1.432 118.954 120.500 -0.189 0.000 2.092 50 R HA -0.100 4.240 4.340 -0.000 0.000 0.231 50 R C 1.077 177.088 176.300 -0.483 0.000 1.119 50 R CA 1.517 57.369 56.100 -0.414 0.000 0.970 50 R CB -0.086 29.797 30.300 -0.696 0.000 0.864 50 R HN 0.355 nan 8.270 nan 0.000 0.440 51 Y N -1.240 119.070 120.300 0.017 0.000 2.500 51 Y HA 0.439 4.989 4.550 -0.000 0.000 0.246 51 Y C 0.436 176.347 175.900 0.019 0.000 1.146 51 Y CA -0.495 57.614 58.100 0.016 0.000 1.230 51 Y CB 0.848 39.317 38.460 0.014 0.000 1.214 51 Y HN 0.052 nan 8.280 nan 0.000 0.526 52 A N 1.418 124.311 122.820 0.122 0.000 2.264 52 A HA 0.711 5.031 4.320 -0.000 0.000 0.304 52 A C -0.355 177.266 177.584 0.063 0.000 1.100 52 A CA -0.459 51.634 52.037 0.093 0.000 0.839 52 A CB 0.611 19.657 19.000 0.078 0.000 1.121 52 A HN 0.359 nan 8.150 nan 0.000 0.496 53 Q N 0.573 120.407 119.800 0.057 0.000 2.284 53 Q HA 0.449 4.789 4.340 -0.000 0.000 0.269 53 Q C -1.229 174.793 176.000 0.037 0.000 1.026 53 Q CA -0.673 55.155 55.803 0.042 0.000 0.831 53 Q CB 1.236 30.001 28.738 0.045 0.000 1.322 53 Q HN 0.692 nan 8.270 nan 0.000 0.419 54 E N 1.970 122.185 120.200 0.025 0.000 2.604 54 E HA -0.176 4.174 4.350 -0.000 0.000 0.267 54 E C -0.379 176.229 176.600 0.014 0.000 0.970 54 E CA 1.271 57.682 56.400 0.017 0.000 0.956 54 E CB 0.205 29.910 29.700 0.008 0.000 0.939 54 E HN 0.723 nan 8.360 nan 0.000 0.465 55 D N 1.461 121.866 120.400 0.009 0.000 3.077 55 D HA -0.190 4.450 4.640 -0.000 0.000 0.212 55 D C -0.331 175.978 176.300 0.015 0.000 1.125 55 D CA 1.180 55.176 54.000 -0.007 0.000 0.970 55 D CB -0.649 40.128 40.800 -0.038 0.000 1.110 55 D HN 0.575 nan 8.370 nan 0.000 0.419 56 E N 0.873 121.101 120.200 0.046 0.000 2.267 56 E HA 0.235 4.585 4.350 -0.000 0.000 0.248 56 E C -0.849 175.799 176.600 0.078 0.000 0.899 56 E CA -0.291 56.157 56.400 0.079 0.000 0.764 56 E CB 0.826 30.574 29.700 0.080 0.000 1.227 56 E HN -0.152 nan 8.360 nan 0.000 0.421 57 T N 2.848 117.457 114.554 0.092 0.000 2.831 57 T HA 0.031 4.381 4.350 -0.000 0.000 0.291 57 T C 0.282 175.045 174.700 0.105 0.000 0.981 57 T CA -0.140 62.022 62.100 0.104 0.000 1.174 57 T CB 0.445 69.393 68.868 0.134 0.000 0.929 57 T HN 0.189 nan 8.240 nan 0.000 0.532 58 V N 5.231 125.209 119.914 0.107 0.000 2.508 58 V HA 0.162 4.282 4.120 -0.000 0.000 0.281 58 V C 0.378 176.550 176.094 0.131 0.000 1.041 58 V CA -0.332 62.033 62.300 0.108 0.000 1.016 58 V CB 1.089 32.977 31.823 0.110 0.000 0.984 58 V HN 0.650 nan 8.190 nan 0.000 0.478 59 V N 6.291 126.275 119.914 0.117 0.000 2.378 59 V HA 0.341 4.461 4.120 -0.000 0.000 0.288 59 V C -0.155 175.993 176.094 0.089 0.000 1.016 59 V CA -0.492 61.892 62.300 0.139 0.000 0.840 59 V CB 1.873 33.807 31.823 0.184 0.000 0.994 59 V HN 0.599 nan 8.190 nan 0.000 0.431 60 V N 8.361 128.316 119.914 0.069 0.000 2.311 60 V HA 0.318 4.438 4.120 -0.000 0.000 0.275 60 V C -1.671 174.410 176.094 -0.023 0.000 1.022 60 V CA -1.449 60.861 62.300 0.017 0.000 0.830 60 V CB 1.862 33.683 31.823 -0.004 0.000 1.012 60 V HN 0.751 nan 8.190 nan 0.000 0.452 61 P HA 0.250 nan 4.420 nan 0.000 0.228 61 P C 0.390 177.609 177.300 -0.134 0.000 1.748 61 P CA 0.624 63.676 63.100 -0.080 0.000 0.909 61 P CB 0.544 32.199 31.700 -0.076 0.000 1.882 62 G N -0.167 108.574 108.800 -0.099 0.000 2.562 62 G HA2 0.272 4.231 3.960 -0.000 0.000 0.190 62 G HA3 0.272 4.231 3.960 -0.000 0.000 0.190 62 G C -1.691 173.142 174.900 -0.112 0.000 1.196 62 G CA -0.458 44.604 45.100 -0.064 0.000 0.986 62 G HN 0.191 nan 8.290 nan 0.000 0.512 63 K N -0.366 119.977 120.400 -0.095 0.000 2.267 63 K HA 0.715 5.035 4.320 -0.000 0.000 0.246 63 K C -1.344 175.177 176.600 -0.131 0.000 0.954 63 K CA -0.579 55.608 56.287 -0.166 0.000 0.824 63 K CB 2.401 34.844 32.500 -0.094 0.000 1.167 63 K HN 0.256 nan 8.250 nan 0.000 0.431 64 V N 4.924 124.735 119.914 -0.172 0.000 2.417 64 V HA 0.397 4.517 4.120 -0.000 0.000 0.291 64 V C -0.360 175.768 176.094 0.057 0.000 1.024 64 V CA -0.853 61.440 62.300 -0.012 0.000 0.861 64 V CB 1.283 33.168 31.823 0.103 0.000 0.985 64 V HN 0.644 nan 8.190 nan 0.000 0.436 65 L N 3.258 124.515 121.223 0.056 0.000 2.331 65 L HA 0.620 4.960 4.340 -0.000 0.000 0.275 65 L C 1.282 178.192 176.870 0.066 0.000 1.022 65 L CA -0.564 54.311 54.840 0.058 0.000 0.812 65 L CB 1.348 43.430 42.059 0.037 0.000 1.257 65 L HN 0.742 nan 8.230 nan 0.000 0.435 66 G N 0.538 109.375 108.800 0.061 0.000 3.414 66 G HA2 0.073 4.033 3.960 -0.000 0.000 0.258 66 G HA3 0.073 4.033 3.960 -0.000 0.000 0.258 66 G C 0.250 175.172 174.900 0.036 0.000 1.348 66 G CA -0.015 45.116 45.100 0.051 0.000 1.319 66 G HN 0.426 nan 8.290 nan 0.000 0.555 67 S N -0.152 115.568 115.700 0.033 0.000 2.499 67 S HA 0.694 5.164 4.470 -0.000 0.000 0.279 67 S C 0.700 175.313 174.600 0.022 0.000 1.219 67 S CA 0.636 58.851 58.200 0.025 0.000 1.062 67 S CB 0.990 64.204 63.200 0.023 0.000 0.978 67 S HN 1.394 nan 8.310 nan 0.000 0.489 68 G N 1.881 110.690 108.800 0.015 0.000 2.685 68 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.387 68 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.387 68 G C -1.225 173.680 174.900 0.009 0.000 1.324 68 G CA -0.539 44.567 45.100 0.009 0.000 0.878 68 G HN 0.962 nan 8.290 nan 0.000 0.527 69 V N 0.083 119.998 119.914 0.002 0.000 2.513 69 V HA 0.743 4.863 4.120 -0.000 0.000 0.299 69 V C 0.024 176.117 176.094 -0.001 0.000 1.035 69 V CA -0.613 61.688 62.300 0.001 0.000 0.889 69 V CB 1.518 33.338 31.823 -0.004 0.000 0.988 69 V HN 1.236 nan 8.190 nan 0.000 0.440 70 L N 4.073 125.298 121.223 0.003 0.000 2.343 70 L HA 0.514 4.854 4.340 -0.000 0.000 0.278 70 L C 0.466 177.336 176.870 -0.000 0.000 0.996 70 L CA 0.662 55.504 54.840 0.004 0.000 0.831 70 L CB 1.689 43.757 42.059 0.014 0.000 1.232 70 L HN 0.736 nan 8.230 nan 0.000 0.413 71 Q N 2.587 122.385 119.800 -0.004 0.000 2.471 71 Q HA 0.224 4.564 4.340 -0.000 0.000 0.241 71 Q C -0.116 175.883 176.000 -0.003 0.000 0.886 71 Q CA -0.079 55.721 55.803 -0.005 0.000 0.953 71 Q CB 0.487 29.220 28.738 -0.007 0.000 1.108 71 Q HN 0.565 nan 8.270 nan 0.000 0.575 72 K N 2.194 122.593 120.400 -0.002 0.000 2.559 72 K HA -0.079 4.241 4.320 -0.000 0.000 0.279 72 K C -0.294 176.308 176.600 0.004 0.000 0.967 72 K CA 0.417 56.705 56.287 0.002 0.000 1.000 72 K CB 0.201 32.705 32.500 0.006 0.000 0.890 72 K HN -0.002 nan 8.250 nan 0.000 0.501 73 D N 2.826 123.228 120.400 0.004 0.000 2.564 73 D HA 0.149 4.789 4.640 -0.000 0.000 0.226 73 D C -0.695 175.610 176.300 0.008 0.000 1.149 73 D CA -0.600 53.401 54.000 0.002 0.000 0.994 73 D CB 0.092 40.892 40.800 -0.001 0.000 1.029 73 D HN 0.268 nan 8.370 nan 0.000 0.517 74 V N -0.000 119.922 119.914 0.014 0.000 2.881 74 V HA 0.696 4.815 4.120 -0.000 0.000 0.316 74 V C 0.271 176.381 176.094 0.027 0.000 1.070 74 V CA -0.797 61.518 62.300 0.026 0.000 0.976 74 V CB 1.787 33.633 31.823 0.039 0.000 1.038 74 V HN 0.208 nan 8.190 nan 0.000 0.446 75 T N 2.600 117.179 114.554 0.041 0.000 2.753 75 T HA 0.563 4.913 4.350 -0.000 0.000 0.297 75 T C -0.273 174.476 174.700 0.080 0.000 0.981 75 T CA -0.159 61.969 62.100 0.046 0.000 0.956 75 T CB 0.937 69.834 68.868 0.049 0.000 0.936 75 T HN 0.656 nan 8.240 nan 0.000 0.463 76 V N 3.059 123.026 119.914 0.090 0.000 2.439 76 V HA 0.725 4.845 4.120 -0.000 0.000 0.282 76 V C 0.230 176.470 176.094 0.243 0.000 1.039 76 V CA -0.862 61.538 62.300 0.166 0.000 0.913 76 V CB 1.345 33.287 31.823 0.198 0.000 0.983 76 V HN 0.993 nan 8.190 nan 0.000 0.460 77 A N 4.255 127.227 122.820 0.253 0.000 2.323 77 A HA 0.902 5.222 4.320 -0.000 0.000 0.305 77 A C -0.082 177.617 177.584 0.191 0.000 1.275 77 A CA -0.112 52.083 52.037 0.263 0.000 0.804 77 A CB 0.881 20.000 19.000 0.199 0.000 1.152 77 A HN 1.218 nan 8.150 nan 0.000 0.487 78 A N 1.675 124.590 122.820 0.157 0.000 2.435 78 A HA 0.702 5.022 4.320 -0.000 0.000 0.296 78 A C 0.855 178.274 177.584 -0.275 0.000 1.147 78 A CA -0.238 51.657 52.037 -0.237 0.000 0.775 78 A CB 0.442 19.019 19.000 -0.706 0.000 1.340 78 A HN 0.989 nan 8.150 nan 0.000 0.427 79 V N -0.019 119.739 119.914 -0.261 0.000 2.358 79 V HA 0.018 4.138 4.120 -0.000 0.000 0.246 79 V C 0.730 176.688 176.094 -0.227 0.000 1.047 79 V CA 2.581 64.780 62.300 -0.169 0.000 1.035 79 V CB -0.765 30.995 31.823 -0.105 0.000 0.658 79 V HN 0.951 nan 8.190 nan 0.000 0.452 80 D N -2.855 117.273 120.400 -0.453 0.000 2.671 80 D HA 0.453 5.093 4.640 -0.000 0.000 0.273 80 D C -1.751 174.090 176.300 -0.764 0.000 1.264 80 D CA -0.588 53.147 54.000 -0.442 0.000 0.788 80 D CB 1.444 42.163 40.800 -0.135 0.000 1.324 80 D HN -0.054 nan 8.370 nan 0.000 0.424 81 F N 0.594 120.553 119.950 0.015 0.000 2.556 81 F HA 0.436 4.963 4.527 -0.000 0.000 0.314 81 F C 0.560 176.368 175.800 0.013 0.000 1.106 81 F CA -1.046 56.964 58.000 0.016 0.000 0.911 81 F CB 2.025 41.033 39.000 0.014 0.000 1.190 81 F HN 0.205 nan 8.300 nan 0.000 0.448 82 S N 0.512 116.313 115.700 0.169 0.000 2.572 82 S HA 0.280 4.750 4.470 -0.000 0.000 0.279 82 S C 1.293 175.965 174.600 0.119 0.000 1.341 82 S CA -0.195 58.068 58.200 0.106 0.000 1.043 82 S CB 1.215 64.460 63.200 0.075 0.000 0.887 82 S HN 1.001 nan 8.310 nan 0.000 0.516 83 G N 2.003 110.851 108.800 0.081 0.000 2.503 83 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.221 83 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.221 83 G C 1.253 176.182 174.900 0.049 0.000 1.131 83 G CA 1.373 46.509 45.100 0.061 0.000 0.756 83 G HN 0.769 nan 8.290 nan 0.000 0.572 84 T N 1.613 116.195 114.554 0.048 0.000 2.684 84 T HA -0.017 4.333 4.350 -0.000 0.000 0.267 84 T C 2.825 177.552 174.700 0.045 0.000 1.036 84 T CA 1.735 63.858 62.100 0.038 0.000 1.148 84 T CB -0.483 68.407 68.868 0.036 0.000 0.863 84 T HN 0.422 nan 8.240 nan 0.000 0.436 85 A N 1.533 124.399 122.820 0.077 0.000 1.851 85 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 85 A C 2.197 179.816 177.584 0.057 0.000 1.195 85 A CA 2.123 54.221 52.037 0.101 0.000 0.622 85 A CB -0.912 18.200 19.000 0.186 0.000 0.831 85 A HN 0.623 nan 8.150 nan 0.000 0.444 86 E N -1.072 119.155 120.200 0.046 0.000 2.219 86 E HA -0.176 4.174 4.350 -0.000 0.000 0.198 86 E C 1.824 178.370 176.600 -0.089 0.000 0.998 86 E CA 1.633 57.957 56.400 -0.127 0.000 0.818 86 E CB -0.137 29.485 29.700 -0.129 0.000 0.741 86 E HN 0.605 nan 8.360 nan 0.000 0.477 87 T N 0.432 114.969 114.554 -0.029 0.000 2.735 87 T HA -0.058 4.292 4.350 -0.000 0.000 0.256 87 T C 1.623 176.309 174.700 -0.023 0.000 1.042 87 T CA 1.186 63.271 62.100 -0.025 0.000 1.147 87 T CB -0.059 68.805 68.868 -0.006 0.000 0.865 87 T HN 0.153 nan 8.240 nan 0.000 0.421 88 K N 0.795 121.190 120.400 -0.008 0.000 2.103 88 K HA -0.021 4.299 4.320 -0.000 0.000 0.207 88 K C 2.222 178.813 176.600 -0.014 0.000 1.048 88 K CA 1.161 57.445 56.287 -0.005 0.000 0.930 88 K CB -0.384 32.122 32.500 0.010 0.000 0.716 88 K HN 0.356 nan 8.250 nan 0.000 0.444 89 I N 1.513 122.068 120.570 -0.025 0.000 2.163 89 I HA -0.250 3.920 4.170 -0.000 0.000 0.240 89 I C 1.522 177.606 176.117 -0.056 0.000 1.081 89 I CA 1.209 62.485 61.300 -0.040 0.000 1.353 89 I CB -0.342 37.616 38.000 -0.070 0.000 1.054 89 I HN 0.104 nan 8.210 nan 0.000 0.407 90 D N 0.663 121.017 120.400 -0.078 0.000 2.384 90 D HA -0.147 4.493 4.640 -0.000 0.000 0.222 90 D C 2.079 178.353 176.300 -0.042 0.000 0.976 90 D CA 0.796 54.755 54.000 -0.069 0.000 0.915 90 D CB -0.107 40.645 40.800 -0.081 0.000 0.896 90 D HN 0.519 nan 8.370 nan 0.000 0.523 91 Q N -0.258 119.522 119.800 -0.032 0.000 2.311 91 Q HA -0.017 4.323 4.340 -0.000 0.000 0.203 91 Q C 1.796 177.786 176.000 -0.017 0.000 0.954 91 Q CA 0.754 56.544 55.803 -0.022 0.000 0.885 91 Q CB 0.657 29.386 28.738 -0.016 0.000 0.963 91 Q HN 0.308 nan 8.270 nan 0.000 0.471 92 V N -6.297 113.606 119.914 -0.018 0.000 3.392 92 V HA 0.537 4.657 4.120 -0.000 0.000 0.294 92 V C 0.488 176.575 176.094 -0.013 0.000 1.561 92 V CA 0.258 62.550 62.300 -0.013 0.000 1.056 92 V CB 0.713 32.531 31.823 -0.008 0.000 0.882 92 V HN 0.182 nan 8.190 nan 0.000 0.440 93 G N 0.109 108.897 108.800 -0.020 0.000 3.159 93 G HA2 0.606 4.566 3.960 -0.000 0.000 0.150 93 G HA3 0.606 4.566 3.960 -0.000 0.000 0.150 93 G C -1.412 173.467 174.900 -0.035 0.000 1.193 93 G CA 0.229 45.317 45.100 -0.020 0.000 1.177 93 G HN 0.325 nan 8.290 nan 0.000 0.635 94 E N -0.614 119.559 120.200 -0.044 0.000 2.343 94 E HA 0.550 4.900 4.350 -0.000 0.000 0.286 94 E C -1.030 175.501 176.600 -0.115 0.000 0.915 94 E CA -0.790 55.568 56.400 -0.071 0.000 0.784 94 E CB 1.937 31.611 29.700 -0.043 0.000 1.251 94 E HN 0.744 nan 8.360 nan 0.000 0.407 95 A N 3.196 125.882 122.820 -0.224 0.000 2.289 95 A HA 0.642 4.962 4.320 -0.000 0.000 0.298 95 A C -0.811 176.574 177.584 -0.331 0.000 1.208 95 A CA -0.387 51.374 52.037 -0.460 0.000 0.845 95 A CB 0.876 19.377 19.000 -0.832 0.000 1.125 95 A HN 0.296 nan 8.150 nan 0.000 0.517 96 V N 2.316 122.139 119.914 -0.152 0.000 2.709 96 V HA 0.476 4.596 4.120 -0.000 0.000 0.308 96 V C 0.507 176.728 176.094 0.211 0.000 1.062 96 V CA -0.433 61.880 62.300 0.021 0.000 0.901 96 V CB 2.034 33.882 31.823 0.041 0.000 1.003 96 V HN 1.128 nan 8.190 nan 0.000 0.425 97 S N 3.911 119.708 115.700 0.163 0.000 2.562 97 S HA 0.228 4.698 4.470 -0.000 0.000 0.281 97 S C 0.875 175.514 174.600 0.066 0.000 1.333 97 S CA -0.301 57.999 58.200 0.167 0.000 1.052 97 S CB 0.797 64.052 63.200 0.091 0.000 0.884 97 S HN 0.541 nan 8.310 nan 0.000 0.506 98 L N 2.599 123.833 121.223 0.018 0.000 2.191 98 L HA -0.001 4.339 4.340 -0.000 0.000 0.212 98 L C 2.393 179.154 176.870 -0.182 0.000 1.103 98 L CA 1.749 56.531 54.840 -0.096 0.000 0.769 98 L CB -1.177 40.809 42.059 -0.121 0.000 0.908 98 L HN 0.824 nan 8.230 nan 0.000 0.438 99 E N -1.137 118.995 120.200 -0.113 0.000 2.153 99 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 99 E C 2.190 178.725 176.600 -0.109 0.000 0.988 99 E CA 1.055 57.381 56.400 -0.123 0.000 0.811 99 E CB -0.101 29.558 29.700 -0.069 0.000 0.746 99 E HN 0.577 nan 8.360 nan 0.000 0.466 100 Q N -0.178 119.584 119.800 -0.064 0.000 2.137 100 Q HA 0.030 4.370 4.340 -0.000 0.000 0.198 100 Q C 2.249 178.223 176.000 -0.043 0.000 0.960 100 Q CA 1.012 56.792 55.803 -0.038 0.000 0.847 100 Q CB -0.082 28.652 28.738 -0.006 0.000 0.915 100 Q HN 0.276 nan 8.270 nan 0.000 0.448 101 A N 1.535 124.320 122.820 -0.058 0.000 1.858 101 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 101 A C 2.083 179.612 177.584 -0.091 0.000 1.190 101 A CA 1.224 53.249 52.037 -0.021 0.000 0.617 101 A CB -0.803 18.198 19.000 0.001 0.000 0.827 101 A HN 0.309 nan 8.150 nan 0.000 0.443 102 I N -0.526 119.825 120.570 -0.364 0.000 2.300 102 I HA -0.311 3.859 4.170 -0.000 0.000 0.252 102 I C 2.548 178.588 176.117 -0.128 0.000 1.119 102 I CA 2.027 63.056 61.300 -0.453 0.000 1.384 102 I CB -0.289 37.396 38.000 -0.525 0.000 1.062 102 I HN 0.586 nan 8.210 nan 0.000 0.426 103 E N 0.830 120.982 120.200 -0.080 0.000 2.122 103 E HA -0.125 4.225 4.350 -0.000 0.000 0.190 103 E C 1.602 178.216 176.600 0.022 0.000 0.977 103 E CA 0.586 56.973 56.400 -0.022 0.000 0.820 103 E CB 0.201 29.884 29.700 -0.028 0.000 0.770 103 E HN 0.457 nan 8.360 nan 0.000 0.462 104 N N 1.046 119.769 118.700 0.037 0.000 2.467 104 N HA -0.063 4.677 4.740 -0.000 0.000 0.184 104 N C -0.090 175.478 175.510 0.098 0.000 1.106 104 N CA 0.477 53.562 53.050 0.058 0.000 0.892 104 N CB 0.339 38.858 38.487 0.054 0.000 0.969 104 N HN 0.068 nan 8.380 nan 0.000 0.454 105 N N 0.030 118.817 118.700 0.146 0.000 2.946 105 N HA 0.113 4.853 4.740 -0.000 0.000 0.213 105 N C -2.569 173.144 175.510 0.339 0.000 1.440 105 N CA -1.079 52.099 53.050 0.214 0.000 0.745 105 N CB 1.023 39.655 38.487 0.242 0.000 1.471 105 N HN -0.170 nan 8.380 nan 0.000 0.569 106 P HA 0.076 nan 4.420 nan 0.000 0.241 106 P C 0.040 177.537 177.300 0.328 0.000 1.191 106 P CA 0.718 64.013 63.100 0.325 0.000 0.771 106 P CB 0.612 32.409 31.700 0.162 0.000 0.929 107 E N -0.284 120.031 120.200 0.191 0.000 2.474 107 E HA 0.252 4.602 4.350 -0.000 0.000 0.195 107 E C 1.219 177.758 176.600 -0.103 0.000 1.039 107 E CA 0.177 56.608 56.400 0.051 0.000 0.881 107 E CB -0.956 28.762 29.700 0.030 0.000 0.970 107 E HN 0.154 nan 8.360 nan 0.000 0.486 108 G N 1.820 110.555 108.800 -0.109 0.000 2.372 108 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.290 108 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.290 108 G C -0.015 174.673 174.900 -0.353 0.000 0.965 108 G CA 0.629 45.394 45.100 -0.559 0.000 1.263 108 G HN 0.248 nan 8.290 nan 0.000 0.498 109 S N 0.838 116.453 115.700 -0.142 0.000 2.578 109 S HA 0.693 5.163 4.470 -0.000 0.000 0.301 109 S C 0.353 174.930 174.600 -0.038 0.000 1.091 109 S CA -0.548 57.570 58.200 -0.137 0.000 1.032 109 S CB 1.427 64.604 63.200 -0.038 0.000 1.064 109 S HN 0.796 nan 8.310 nan 0.000 0.508 110 H N -1.320 117.716 119.070 -0.058 0.000 2.677 110 H HA -0.122 4.434 4.556 -0.000 0.000 0.321 110 H C -0.527 174.786 175.328 -0.026 0.000 1.171 110 H CA 0.803 56.832 56.048 -0.031 0.000 1.139 110 H CB -1.626 28.131 29.762 -0.009 0.000 1.515 110 H HN 0.616 nan 8.280 nan 0.000 0.423 111 V N 0.768 120.673 119.914 -0.014 0.000 2.735 111 V HA 0.674 4.794 4.120 -0.000 0.000 0.310 111 V C -0.222 175.855 176.094 -0.028 0.000 1.061 111 V CA -0.988 61.303 62.300 -0.015 0.000 0.913 111 V CB 2.619 34.377 31.823 -0.109 0.000 1.005 111 V HN 0.401 nan 8.190 nan 0.000 0.428 112 R N 4.420 124.927 120.500 0.012 0.000 2.437 112 R HA 0.689 5.029 4.340 -0.000 0.000 0.310 112 R C -1.740 174.569 176.300 0.015 0.000 0.955 112 R CA -0.372 55.734 56.100 0.009 0.000 0.851 112 R CB 1.844 32.168 30.300 0.039 0.000 1.161 112 R HN 0.604 nan 8.270 nan 0.000 0.446 113 V N 6.574 126.482 119.914 -0.010 0.000 2.406 113 V HA 0.383 4.503 4.120 -0.000 0.000 0.272 113 V C -0.166 175.927 176.094 -0.002 0.000 1.043 113 V CA -0.404 61.895 62.300 -0.003 0.000 0.915 113 V CB 1.085 32.893 31.823 -0.025 0.000 0.988 113 V HN 0.600 nan 8.190 nan 0.000 0.466 114 I N 6.540 127.124 120.570 0.022 0.000 2.465 114 I HA 0.660 4.830 4.170 -0.000 0.000 0.291 114 I C 0.047 176.177 176.117 0.022 0.000 1.014 114 I CA -0.473 60.844 61.300 0.028 0.000 1.093 114 I CB 1.830 39.875 38.000 0.075 0.000 1.267 114 I HN 0.780 nan 8.210 nan 0.000 0.431 115 R N 0.000 120.506 120.500 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 56.106 56.100 0.011 0.000 0.921 115 R CB 0.000 30.296 30.300 -0.006 0.000 0.687 115 R HN 0.000 nan 8.270 nan 0.000 0.535