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 3g6e_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 63.202 63.200 0.003 0.000 0.593 2 K N 1.379 121.786 120.400 0.011 0.000 2.258 2 K HA 0.426 4.746 4.320 -0.000 0.000 0.264 2 K C 0.785 177.390 176.600 0.009 0.000 1.007 2 K CA -0.286 56.009 56.287 0.013 0.000 0.941 2 K CB 1.013 33.528 32.500 0.024 0.000 0.966 2 K HN 0.793 nan 8.250 nan 0.000 0.480 3 T N -0.012 114.547 114.554 0.007 0.000 2.955 3 T HA -0.012 4.338 4.350 -0.000 0.000 0.251 3 T C 0.256 174.960 174.700 0.007 0.000 1.002 3 T CA -0.034 62.069 62.100 0.005 0.000 0.970 3 T CB 0.078 68.948 68.868 0.002 0.000 1.091 3 T HN 0.423 nan 8.240 nan 0.000 0.495 4 N N 2.289 120.995 118.700 0.010 0.000 2.442 4 N HA 0.186 4.926 4.740 -0.000 0.000 0.265 4 N C -2.120 173.396 175.510 0.009 0.000 1.138 4 N CA -1.663 51.394 53.050 0.010 0.000 0.956 4 N CB 1.825 40.321 38.487 0.015 0.000 1.067 4 N HN 0.073 nan 8.380 nan 0.000 0.474 5 P HA 0.076 nan 4.420 nan 0.000 0.222 5 P C 0.899 178.200 177.300 0.001 0.000 1.153 5 P CA 0.900 64.001 63.100 0.003 0.000 0.798 5 P CB 0.439 32.140 31.700 0.002 0.000 0.796 6 R N -0.912 119.589 120.500 0.002 0.000 2.090 6 R HA -0.000 4.340 4.340 -0.000 0.000 0.228 6 R C 2.039 178.337 176.300 -0.002 0.000 1.110 6 R CA 0.791 56.890 56.100 -0.001 0.000 0.973 6 R CB -1.086 29.215 30.300 0.002 0.000 0.869 6 R HN 0.175 nan 8.270 nan 0.000 0.440 7 L N 0.649 121.874 121.223 0.005 0.000 2.156 7 L HA -0.019 4.321 4.340 -0.000 0.000 0.208 7 L C 1.925 178.798 176.870 0.005 0.000 1.095 7 L CA 1.650 56.495 54.840 0.008 0.000 0.770 7 L CB -0.187 41.888 42.059 0.026 0.000 0.914 7 L HN -0.047 nan 8.230 nan 0.000 0.439 8 S N -1.184 114.519 115.700 0.006 0.000 2.402 8 S HA -0.121 4.349 4.470 -0.000 0.000 0.229 8 S C 2.026 176.623 174.600 -0.004 0.000 1.021 8 S CA 1.314 59.517 58.200 0.004 0.000 0.974 8 S CB -0.166 63.037 63.200 0.005 0.000 0.800 8 S HN 0.523 nan 8.310 nan 0.000 0.484 9 S N 1.383 117.078 115.700 -0.009 0.000 2.371 9 S HA 0.046 4.516 4.470 -0.000 0.000 0.224 9 S C 1.787 176.370 174.600 -0.027 0.000 1.029 9 S CA 0.591 58.781 58.200 -0.016 0.000 0.978 9 S CB -0.352 62.838 63.200 -0.017 0.000 0.833 9 S HN 0.375 nan 8.310 nan 0.000 0.466 10 L N 2.213 123.418 121.223 -0.030 0.000 2.042 10 L HA -0.007 4.333 4.340 -0.000 0.000 0.210 10 L C 1.824 178.667 176.870 -0.045 0.000 1.076 10 L CA 1.671 56.482 54.840 -0.048 0.000 0.749 10 L CB -0.654 41.379 42.059 -0.044 0.000 0.893 10 L HN 0.299 nan 8.230 nan 0.000 0.432 11 I N -0.417 120.138 120.570 -0.024 0.000 2.286 11 I HA -0.261 3.909 4.170 -0.000 0.000 0.248 11 I C 2.537 178.649 176.117 -0.009 0.000 1.115 11 I CA 1.126 62.419 61.300 -0.012 0.000 1.392 11 I CB -0.610 37.391 38.000 0.001 0.000 1.065 11 I HN 0.373 nan 8.210 nan 0.000 0.418 12 A N 0.283 123.096 122.820 -0.013 0.000 1.969 12 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 12 A C 1.886 179.457 177.584 -0.022 0.000 1.169 12 A CA 1.712 53.742 52.037 -0.011 0.000 0.635 12 A CB -0.402 18.591 19.000 -0.010 0.000 0.810 12 A HN 0.320 nan 8.150 nan 0.000 0.445 13 D N -0.103 120.272 120.400 -0.042 0.000 2.194 13 D HA -0.025 4.615 4.640 -0.000 0.000 0.204 13 D C 1.859 178.104 176.300 -0.092 0.000 0.964 13 D CA 0.676 54.635 54.000 -0.070 0.000 0.846 13 D CB -0.210 40.534 40.800 -0.093 0.000 0.962 13 D HN 0.427 nan 8.370 nan 0.000 0.490 14 L N 0.432 121.609 121.223 -0.077 0.000 2.156 14 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 14 L C 2.303 179.203 176.870 0.049 0.000 1.095 14 L CA 0.994 55.807 54.840 -0.044 0.000 0.770 14 L CB -0.036 42.030 42.059 0.012 0.000 0.914 14 L HN -0.073 nan 8.230 nan 0.000 0.439 15 K N -0.882 119.536 120.400 0.030 0.000 2.031 15 K HA -0.127 4.193 4.320 -0.000 0.000 0.205 15 K C 2.372 178.996 176.600 0.039 0.000 1.049 15 K CA 1.387 57.700 56.287 0.043 0.000 0.939 15 K CB -0.188 32.327 32.500 0.025 0.000 0.717 15 K HN 0.059 nan 8.250 nan 0.000 0.438 16 S N 0.528 116.238 115.700 0.015 0.000 2.400 16 S HA -0.148 4.322 4.470 -0.000 0.000 0.232 16 S C 1.921 176.536 174.600 0.026 0.000 1.025 16 S CA 1.290 59.497 58.200 0.012 0.000 0.993 16 S CB -0.120 63.075 63.200 -0.008 0.000 0.808 16 S HN 0.377 nan 8.310 nan 0.000 0.478 17 A N 0.545 123.383 122.820 0.030 0.000 1.970 17 A HA 0.471 4.790 4.320 -0.000 0.000 0.216 17 A C 2.314 180.001 177.584 0.172 0.000 1.170 17 A CA 1.268 53.350 52.037 0.075 0.000 0.645 17 A CB -0.942 18.052 19.000 -0.009 0.000 0.816 17 A HN 0.676 nan 8.150 nan 0.000 0.447 18 A N -0.312 122.614 122.820 0.177 0.000 2.016 18 A HA 0.013 4.333 4.320 -0.000 0.000 0.217 18 A C 2.179 179.814 177.584 0.085 0.000 1.162 18 A CA 1.116 53.247 52.037 0.157 0.000 0.662 18 A CB -0.248 18.841 19.000 0.148 0.000 0.812 18 A HN 0.511 nan 8.150 nan 0.000 0.450 19 R N -0.780 119.760 120.500 0.066 0.000 2.112 19 R HA 0.076 4.416 4.340 -0.000 0.000 0.216 19 R C 2.294 178.617 176.300 0.038 0.000 1.080 19 R CA 1.268 57.393 56.100 0.042 0.000 0.996 19 R CB -0.126 30.194 30.300 0.032 0.000 0.902 19 R HN 0.443 nan 8.270 nan 0.000 0.449 20 S N 0.271 115.998 115.700 0.044 0.000 2.341 20 S HA 0.056 4.526 4.470 -0.000 0.000 0.216 20 S C 0.939 175.565 174.600 0.044 0.000 1.034 20 S CA 0.487 58.709 58.200 0.037 0.000 0.964 20 S CB 0.154 63.373 63.200 0.032 0.000 0.882 20 S HN 0.127 nan 8.310 nan 0.000 0.469 21 S N 0.491 116.230 115.700 0.065 0.000 2.669 21 S HA 0.479 4.949 4.470 -0.000 0.000 0.270 21 S C 0.819 175.456 174.600 0.061 0.000 1.225 21 S CA -0.512 57.730 58.200 0.070 0.000 0.991 21 S CB 0.873 64.135 63.200 0.103 0.000 0.987 21 S HN 0.470 nan 8.310 nan 0.000 0.552 22 G N 0.389 109.216 108.800 0.044 0.000 3.284 22 G HA2 0.459 4.419 3.960 -0.000 0.000 0.251 22 G HA3 0.459 4.419 3.960 -0.000 0.000 0.251 22 G C 0.220 175.117 174.900 -0.005 0.000 0.913 22 G CA -0.324 44.787 45.100 0.017 0.000 1.947 22 G HN 0.726 nan 8.290 nan 0.000 0.635 23 G N -1.666 107.138 108.800 0.007 0.000 2.519 23 G HA2 0.603 4.563 3.960 -0.000 0.000 0.307 23 G HA3 0.603 4.563 3.960 -0.000 0.000 0.307 23 G C 0.175 175.041 174.900 -0.056 0.000 1.266 23 G CA 0.106 45.171 45.100 -0.059 0.000 0.970 23 G HN 0.514 nan 8.290 nan 0.000 0.481 24 A N 0.169 122.916 122.820 -0.122 0.000 2.340 24 A HA 0.385 4.705 4.320 -0.000 0.000 0.213 24 A C 1.935 179.446 177.584 -0.122 0.000 1.299 24 A CA 0.977 52.962 52.037 -0.087 0.000 0.994 24 A CB 0.103 19.054 19.000 -0.081 0.000 1.132 24 A HN 0.727 nan 8.150 nan 0.000 0.519 25 V N -1.775 117.983 119.914 -0.260 0.000 2.307 25 V HA -0.249 3.871 4.120 -0.000 0.000 0.245 25 V C 2.175 178.172 176.094 -0.162 0.000 1.045 25 V CA 1.637 63.738 62.300 -0.333 0.000 1.024 25 V CB -1.548 29.868 31.823 -0.679 0.000 0.651 25 V HN 0.763 nan 8.190 nan 0.000 0.449 26 W N 1.094 122.384 121.300 -0.017 0.000 2.465 26 W HA 0.126 4.786 4.660 -0.000 0.000 0.268 26 W C 2.421 178.928 176.519 -0.020 0.000 1.242 26 W CA 0.365 57.699 57.345 -0.018 0.000 1.248 26 W CB -0.433 29.020 29.460 -0.011 0.000 1.118 26 W HN 0.313 nan 8.180 nan 0.000 0.587 27 G N -0.462 108.438 108.800 0.166 0.000 2.539 27 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.215 27 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.215 27 G C 0.835 175.767 174.900 0.053 0.000 1.141 27 G CA 1.001 46.157 45.100 0.093 0.000 0.806 27 G HN 0.191 nan 8.290 nan 0.000 0.533 28 D N -0.315 120.105 120.400 0.032 0.000 2.194 28 D HA -0.035 4.605 4.640 -0.000 0.000 0.204 28 D C 2.532 178.840 176.300 0.015 0.000 0.964 28 D CA 0.408 54.410 54.000 0.004 0.000 0.846 28 D CB 0.230 41.011 40.800 -0.032 0.000 0.962 28 D HN 0.100 nan 8.370 nan 0.000 0.490 29 V N 0.416 120.360 119.914 0.050 0.000 2.488 29 V HA -0.070 4.050 4.120 -0.000 0.000 0.246 29 V C 2.390 178.499 176.094 0.025 0.000 1.046 29 V CA 1.459 63.790 62.300 0.051 0.000 1.053 29 V CB -0.461 31.451 31.823 0.149 0.000 0.679 29 V HN 0.272 nan 8.190 nan 0.000 0.458 30 A N -0.303 122.548 122.820 0.052 0.000 1.930 30 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 30 A C 2.151 179.745 177.584 0.016 0.000 1.175 30 A CA 1.736 53.790 52.037 0.030 0.000 0.627 30 A CB -0.391 18.637 19.000 0.047 0.000 0.815 30 A HN 0.595 nan 8.150 nan 0.000 0.443 31 E N -1.168 119.043 120.200 0.018 0.000 2.208 31 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 31 E C 2.191 178.801 176.600 0.017 0.000 0.988 31 E CA 0.938 57.349 56.400 0.017 0.000 0.828 31 E CB -0.007 29.702 29.700 0.014 0.000 0.763 31 E HN 0.435 nan 8.360 nan 0.000 0.478 32 R N 0.715 121.213 120.500 -0.004 0.000 2.161 32 R HA 0.039 4.379 4.340 -0.000 0.000 0.213 32 R C 1.767 178.035 176.300 -0.054 0.000 1.055 32 R CA 0.789 56.882 56.100 -0.011 0.000 0.996 32 R CB -0.172 30.104 30.300 -0.041 0.000 0.901 32 R HN 0.145 nan 8.270 nan 0.000 0.456 33 L N -0.056 121.100 121.223 -0.111 0.000 2.313 33 L HA 0.065 4.405 4.340 -0.000 0.000 0.214 33 L C 1.692 178.627 176.870 0.108 0.000 1.119 33 L CA 1.009 55.749 54.840 -0.168 0.000 0.809 33 L CB -0.208 41.756 42.059 -0.158 0.000 0.933 33 L HN 0.258 nan 8.230 nan 0.000 0.449 34 E N -0.043 120.205 120.200 0.081 0.000 2.358 34 E HA -0.037 4.313 4.350 -0.000 0.000 0.195 34 E C 0.543 177.204 176.600 0.102 0.000 1.010 34 E CA 0.263 56.713 56.400 0.082 0.000 0.856 34 E CB 0.356 30.083 29.700 0.045 0.000 0.795 34 E HN 0.356 nan 8.360 nan 0.000 0.504 35 K N 1.208 121.693 120.400 0.141 0.000 2.138 35 K HA 0.161 4.481 4.320 -0.000 0.000 0.251 35 K C -2.474 174.185 176.600 0.099 0.000 1.015 35 K CA -1.826 54.529 56.287 0.114 0.000 0.917 35 K CB 0.273 32.842 32.500 0.115 0.000 1.021 35 K HN -0.196 nan 8.250 nan 0.000 0.485 36 P HA -0.009 nan 4.420 nan 0.000 0.268 36 P C 0.016 177.086 177.300 -0.383 0.000 1.208 36 P CA 0.260 63.283 63.100 -0.128 0.000 0.777 36 P CB 0.495 32.149 31.700 -0.077 0.000 0.875 37 R N 1.993 122.206 120.500 -0.480 0.000 2.127 37 R HA -0.206 4.134 4.340 -0.000 0.000 0.238 37 R C 2.232 178.317 176.300 -0.358 0.000 1.134 37 R CA 1.656 57.360 56.100 -0.660 0.000 0.975 37 R CB -0.359 29.751 30.300 -0.318 0.000 0.865 37 R HN 0.558 nan 8.270 nan 0.000 0.447 38 R N 0.346 120.733 120.500 -0.189 0.000 2.148 38 R HA -0.059 4.281 4.340 -0.000 0.000 0.227 38 R C 1.888 178.163 176.300 -0.041 0.000 1.103 38 R CA 1.790 57.838 56.100 -0.086 0.000 0.983 38 R CB -0.717 29.549 30.300 -0.056 0.000 0.874 38 R HN 0.180 nan 8.270 nan 0.000 0.451 39 T N -2.150 112.382 114.554 -0.037 0.000 3.043 39 T HA -0.030 4.320 4.350 -0.000 0.000 0.263 39 T C 0.680 175.462 174.700 0.137 0.000 1.094 39 T CA 0.111 62.239 62.100 0.046 0.000 1.127 39 T CB -0.542 68.364 68.868 0.064 0.000 0.905 39 T HN 0.382 nan 8.240 nan 0.000 0.490 40 H N 1.442 120.507 119.070 -0.009 0.000 2.913 40 H HA 0.442 4.998 4.556 -0.000 0.000 0.365 40 H C 0.605 175.925 175.328 -0.014 0.000 1.155 40 H CA -0.498 55.542 56.048 -0.013 0.000 1.417 40 H CB 0.427 30.180 29.762 -0.016 0.000 1.386 40 H HN 0.452 nan 8.280 nan 0.000 0.614 41 A N 2.225 125.103 122.820 0.096 0.000 2.401 41 A HA 0.147 4.467 4.320 -0.000 0.000 0.259 41 A C -0.056 177.544 177.584 0.027 0.000 1.103 41 A CA -0.408 51.652 52.037 0.038 0.000 0.789 41 A CB 0.153 19.154 19.000 0.002 0.000 1.035 41 A HN 0.819 nan 8.150 nan 0.000 0.491 42 E N 1.880 122.094 120.200 0.023 0.000 2.593 42 E HA 0.385 4.735 4.350 -0.000 0.000 0.232 42 E C -1.325 175.286 176.600 0.018 0.000 1.026 42 E CA -0.312 56.098 56.400 0.016 0.000 0.772 42 E CB 1.501 31.213 29.700 0.020 0.000 1.310 42 E HN 0.429 nan 8.360 nan 0.000 0.413 43 V N 2.466 122.388 119.914 0.012 0.000 2.394 43 V HA 0.292 4.412 4.120 -0.000 0.000 0.282 43 V C 0.406 176.521 176.094 0.034 0.000 1.031 43 V CA -1.038 61.278 62.300 0.027 0.000 0.881 43 V CB 1.201 33.041 31.823 0.028 0.000 0.982 43 V HN 0.519 nan 8.190 nan 0.000 0.451 44 N N 2.557 121.282 118.700 0.042 0.000 2.458 44 N HA 0.450 5.190 4.740 -0.000 0.000 0.271 44 N C 1.063 176.603 175.510 0.051 0.000 1.210 44 N CA -0.604 52.472 53.050 0.044 0.000 0.978 44 N CB 1.825 40.334 38.487 0.036 0.000 1.206 44 N HN 0.500 nan 8.380 nan 0.000 0.536 45 L N 0.330 121.583 121.223 0.049 0.000 2.141 45 L HA -0.030 4.310 4.340 -0.000 0.000 0.209 45 L C 2.238 179.126 176.870 0.031 0.000 1.094 45 L CA 1.078 55.947 54.840 0.048 0.000 0.763 45 L CB -0.636 41.450 42.059 0.046 0.000 0.908 45 L HN 0.661 nan 8.230 nan 0.000 0.437 46 G N -0.400 108.412 108.800 0.019 0.000 2.498 46 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.219 46 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.219 46 G C 1.787 176.677 174.900 -0.016 0.000 1.119 46 G CA 0.382 45.480 45.100 -0.003 0.000 0.766 46 G HN 0.285 nan 8.290 nan 0.000 0.552 47 R N -0.424 120.090 120.500 0.023 0.000 2.156 47 R HA 0.247 4.587 4.340 -0.000 0.000 0.207 47 R C 2.301 178.649 176.300 0.080 0.000 1.040 47 R CA 0.167 56.303 56.100 0.059 0.000 1.013 47 R CB -0.100 30.273 30.300 0.122 0.000 0.931 47 R HN 0.392 nan 8.270 nan 0.000 0.465 48 I N 0.750 121.362 120.570 0.069 0.000 2.439 48 I HA -0.159 4.011 4.170 -0.000 0.000 0.251 48 I C 2.119 178.259 176.117 0.040 0.000 1.139 48 I CA 0.913 62.260 61.300 0.078 0.000 1.438 48 I CB -0.101 37.947 38.000 0.081 0.000 1.085 48 I HN 0.180 nan 8.210 nan 0.000 0.427 49 E N 1.486 121.688 120.200 0.002 0.000 2.106 49 E HA -0.208 4.141 4.350 -0.000 0.000 0.192 49 E C 2.241 178.792 176.600 -0.081 0.000 0.984 49 E CA 1.317 57.702 56.400 -0.026 0.000 0.806 49 E CB -0.082 29.601 29.700 -0.028 0.000 0.750 49 E HN 0.237 nan 8.360 nan 0.000 0.458 50 R N -1.437 118.959 120.500 -0.173 0.000 2.075 50 R HA -0.041 4.299 4.340 -0.000 0.000 0.226 50 R C 1.350 177.398 176.300 -0.420 0.000 1.114 50 R CA 1.362 57.230 56.100 -0.387 0.000 0.972 50 R CB -0.075 29.819 30.300 -0.678 0.000 0.869 50 R HN 0.320 nan 8.270 nan 0.000 0.437 51 Y N -0.964 119.344 120.300 0.013 0.000 2.444 51 Y HA 0.403 4.953 4.550 -0.000 0.000 0.249 51 Y C 0.577 176.485 175.900 0.013 0.000 1.134 51 Y CA -0.471 57.636 58.100 0.011 0.000 1.261 51 Y CB 0.778 39.243 38.460 0.009 0.000 1.143 51 Y HN 0.058 nan 8.280 nan 0.000 0.523 52 A N 1.193 124.091 122.820 0.129 0.000 2.279 52 A HA 0.642 4.962 4.320 -0.000 0.000 0.303 52 A C -0.330 177.291 177.584 0.062 0.000 1.108 52 A CA -0.471 51.622 52.037 0.092 0.000 0.830 52 A CB 0.601 19.649 19.000 0.080 0.000 1.106 52 A HN 0.372 nan 8.150 nan 0.000 0.493 53 Q N 0.337 120.170 119.800 0.055 0.000 2.456 53 Q HA 0.574 4.914 4.340 -0.000 0.000 0.283 53 Q C -1.118 174.903 176.000 0.036 0.000 1.084 53 Q CA -0.872 54.955 55.803 0.041 0.000 0.801 53 Q CB 1.328 30.091 28.738 0.041 0.000 1.434 53 Q HN 0.663 nan 8.270 nan 0.000 0.419 54 E N 1.017 121.232 120.200 0.025 0.000 2.415 54 E HA -0.054 4.296 4.350 -0.000 0.000 0.262 54 E C -0.501 176.107 176.600 0.015 0.000 1.038 54 E CA 0.317 56.728 56.400 0.019 0.000 0.921 54 E CB 0.230 29.936 29.700 0.010 0.000 0.950 54 E HN 0.705 nan 8.360 nan 0.000 0.438 55 D N 1.012 121.418 120.400 0.010 0.000 3.059 55 D HA -0.199 4.441 4.640 -0.000 0.000 0.220 55 D C -0.295 176.010 176.300 0.009 0.000 1.169 55 D CA 1.282 55.279 54.000 -0.005 0.000 0.902 55 D CB -0.541 40.238 40.800 -0.036 0.000 1.116 55 D HN 0.542 nan 8.370 nan 0.000 0.417 56 E N 0.587 120.812 120.200 0.042 0.000 2.216 56 E HA 0.264 4.614 4.350 -0.000 0.000 0.260 56 E C -0.802 175.841 176.600 0.072 0.000 0.880 56 E CA -0.351 56.093 56.400 0.073 0.000 0.765 56 E CB 1.046 30.790 29.700 0.073 0.000 1.174 56 E HN -0.160 nan 8.360 nan 0.000 0.417 57 T N 2.762 117.367 114.554 0.085 0.000 2.888 57 T HA 0.102 4.452 4.350 -0.000 0.000 0.301 57 T C 0.052 174.805 174.700 0.087 0.000 1.001 57 T CA -0.299 61.858 62.100 0.096 0.000 1.147 57 T CB 0.698 69.642 68.868 0.127 0.000 0.931 57 T HN 0.199 nan 8.240 nan 0.000 0.541 58 V N 4.851 124.824 119.914 0.098 0.000 2.406 58 V HA 0.247 4.367 4.120 -0.000 0.000 0.272 58 V C 0.267 176.426 176.094 0.108 0.000 1.043 58 V CA -0.597 61.758 62.300 0.091 0.000 0.915 58 V CB 1.161 33.043 31.823 0.099 0.000 0.988 58 V HN 0.644 nan 8.190 nan 0.000 0.466 59 V N 6.254 126.216 119.914 0.080 0.000 2.347 59 V HA 0.368 4.488 4.120 -0.000 0.000 0.280 59 V C -0.101 176.023 176.094 0.049 0.000 1.021 59 V CA -0.424 61.934 62.300 0.096 0.000 0.847 59 V CB 1.969 33.861 31.823 0.115 0.000 0.990 59 V HN 0.629 nan 8.190 nan 0.000 0.444 60 V N 8.659 128.590 119.914 0.027 0.000 2.328 60 V HA 0.343 4.463 4.120 -0.000 0.000 0.278 60 V C -1.562 174.505 176.094 -0.045 0.000 1.021 60 V CA -1.348 60.939 62.300 -0.021 0.000 0.838 60 V CB 2.018 33.804 31.823 -0.061 0.000 0.999 60 V HN 0.777 nan 8.190 nan 0.000 0.447 61 P HA 0.221 nan 4.420 nan 0.000 0.258 61 P C 0.469 177.677 177.300 -0.153 0.000 1.559 61 P CA 0.544 63.594 63.100 -0.083 0.000 0.855 61 P CB 0.560 32.219 31.700 -0.067 0.000 1.594 62 G N -0.326 108.400 108.800 -0.123 0.000 3.159 62 G HA2 0.281 4.240 3.960 -0.000 0.000 0.150 62 G HA3 0.281 4.240 3.960 -0.000 0.000 0.150 62 G C -1.438 173.389 174.900 -0.120 0.000 1.193 62 G CA -0.320 44.721 45.100 -0.098 0.000 1.177 62 G HN 0.129 nan 8.290 nan 0.000 0.635 63 K N 0.154 120.497 120.400 -0.094 0.000 2.378 63 K HA 0.651 4.971 4.320 -0.000 0.000 0.252 63 K C -1.334 175.190 176.600 -0.127 0.000 0.931 63 K CA -0.532 55.669 56.287 -0.143 0.000 0.794 63 K CB 2.456 34.916 32.500 -0.068 0.000 1.181 63 K HN 0.218 nan 8.250 nan 0.000 0.425 64 V N 5.548 125.344 119.914 -0.197 0.000 2.407 64 V HA 0.376 4.496 4.120 -0.000 0.000 0.278 64 V C -0.046 176.069 176.094 0.036 0.000 1.037 64 V CA -0.714 61.551 62.300 -0.059 0.000 0.900 64 V CB 0.973 32.792 31.823 -0.006 0.000 0.983 64 V HN 0.657 nan 8.190 nan 0.000 0.459 65 L N 3.095 124.347 121.223 0.048 0.000 2.313 65 L HA 0.630 4.969 4.340 -0.000 0.000 0.268 65 L C 1.401 178.311 176.870 0.066 0.000 1.010 65 L CA -0.590 54.284 54.840 0.057 0.000 0.814 65 L CB 1.425 43.506 42.059 0.037 0.000 1.304 65 L HN 0.712 nan 8.230 nan 0.000 0.441 66 G N 0.054 108.890 108.800 0.059 0.000 3.327 66 G HA2 0.048 4.008 3.960 -0.000 0.000 0.240 66 G HA3 0.048 4.008 3.960 -0.000 0.000 0.240 66 G C 0.308 175.230 174.900 0.037 0.000 1.222 66 G CA -0.060 45.071 45.100 0.051 0.000 0.871 66 G HN 0.427 nan 8.290 nan 0.000 0.525 67 S N 0.063 115.783 115.700 0.033 0.000 2.537 67 S HA 0.642 5.112 4.470 -0.000 0.000 0.275 67 S C 0.750 175.363 174.600 0.023 0.000 1.272 67 S CA 0.512 58.727 58.200 0.025 0.000 1.050 67 S CB 1.172 64.385 63.200 0.022 0.000 0.961 67 S HN 1.268 nan 8.310 nan 0.000 0.496 68 G N 1.234 110.044 108.800 0.016 0.000 2.757 68 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.638 68 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.638 68 G C -1.029 173.878 174.900 0.011 0.000 1.344 68 G CA -0.641 44.465 45.100 0.011 0.000 0.855 68 G HN 0.892 nan 8.290 nan 0.000 0.537 69 V N 0.071 119.988 119.914 0.004 0.000 2.483 69 V HA 0.738 4.858 4.120 -0.000 0.000 0.295 69 V C 0.186 176.282 176.094 0.003 0.000 1.035 69 V CA -0.656 61.646 62.300 0.004 0.000 0.896 69 V CB 1.537 33.359 31.823 -0.001 0.000 0.986 69 V HN 1.156 nan 8.190 nan 0.000 0.447 70 L N 3.805 125.033 121.223 0.008 0.000 2.343 70 L HA 0.490 4.830 4.340 -0.000 0.000 0.278 70 L C 0.525 177.398 176.870 0.005 0.000 0.996 70 L CA 0.642 55.488 54.840 0.009 0.000 0.831 70 L CB 1.681 43.753 42.059 0.022 0.000 1.232 70 L HN 0.723 nan 8.230 nan 0.000 0.413 71 Q N 2.381 122.182 119.800 0.001 0.000 2.402 71 Q HA 0.211 4.551 4.340 -0.000 0.000 0.231 71 Q C -0.138 175.863 176.000 0.001 0.000 0.888 71 Q CA 0.149 55.952 55.803 -0.001 0.000 0.938 71 Q CB 0.578 29.313 28.738 -0.005 0.000 1.086 71 Q HN 0.552 nan 8.270 nan 0.000 0.543 72 K N 1.937 122.339 120.400 0.004 0.000 2.382 72 K HA -0.001 4.319 4.320 -0.000 0.000 0.275 72 K C -0.506 176.101 176.600 0.011 0.000 1.009 72 K CA 0.004 56.295 56.287 0.007 0.000 0.970 72 K CB 0.430 32.936 32.500 0.011 0.000 0.934 72 K HN -0.094 nan 8.250 nan 0.000 0.479 73 D N 3.298 123.703 120.400 0.009 0.000 2.517 73 D HA 0.104 4.744 4.640 -0.000 0.000 0.220 73 D C -0.914 175.396 176.300 0.016 0.000 1.158 73 D CA -0.441 53.565 54.000 0.009 0.000 0.992 73 D CB -0.009 40.794 40.800 0.004 0.000 1.058 73 D HN 0.229 nan 8.370 nan 0.000 0.516 74 V N 0.351 120.279 119.914 0.024 0.000 2.715 74 V HA 0.617 4.737 4.120 -0.000 0.000 0.310 74 V C 0.418 176.538 176.094 0.043 0.000 1.054 74 V CA -0.890 61.432 62.300 0.037 0.000 0.928 74 V CB 1.785 33.638 31.823 0.049 0.000 1.007 74 V HN 0.165 nan 8.190 nan 0.000 0.437 75 T N 3.601 118.187 114.554 0.054 0.000 2.747 75 T HA 0.495 4.845 4.350 -0.000 0.000 0.301 75 T C -0.134 174.629 174.700 0.105 0.000 0.952 75 T CA -0.071 62.068 62.100 0.065 0.000 0.983 75 T CB 0.715 69.621 68.868 0.063 0.000 0.930 75 T HN 0.636 nan 8.240 nan 0.000 0.494 76 V N 3.353 123.347 119.914 0.133 0.000 2.407 76 V HA 0.708 4.828 4.120 -0.000 0.000 0.278 76 V C 0.319 176.613 176.094 0.334 0.000 1.037 76 V CA -0.913 61.520 62.300 0.222 0.000 0.900 76 V CB 1.170 33.161 31.823 0.280 0.000 0.983 76 V HN 0.965 nan 8.190 nan 0.000 0.459 77 A N 4.238 127.226 122.820 0.280 0.000 2.304 77 A HA 0.967 5.287 4.320 -0.000 0.000 0.314 77 A C -0.106 177.549 177.584 0.120 0.000 1.187 77 A CA -0.034 52.169 52.037 0.276 0.000 0.810 77 A CB 1.292 20.432 19.000 0.232 0.000 1.183 77 A HN 1.381 nan 8.150 nan 0.000 0.487 78 A N 1.592 124.396 122.820 -0.028 0.000 2.583 78 A HA 0.660 4.980 4.320 -0.000 0.000 0.289 78 A C 0.556 177.989 177.584 -0.252 0.000 1.151 78 A CA -0.052 51.792 52.037 -0.321 0.000 0.695 78 A CB 0.122 18.638 19.000 -0.807 0.000 1.290 78 A HN 1.099 nan 8.150 nan 0.000 0.419 79 V N 0.116 119.893 119.914 -0.228 0.000 2.453 79 V HA 0.060 4.180 4.120 -0.000 0.000 0.247 79 V C 0.626 176.645 176.094 -0.125 0.000 1.048 79 V CA 2.081 64.303 62.300 -0.130 0.000 1.049 79 V CB -0.490 31.271 31.823 -0.103 0.000 0.672 79 V HN 0.777 nan 8.190 nan 0.000 0.457 80 D N -2.549 117.698 120.400 -0.255 0.000 2.623 80 D HA 0.409 5.049 4.640 -0.000 0.000 0.241 80 D C -1.949 174.120 176.300 -0.385 0.000 1.241 80 D CA -0.395 53.506 54.000 -0.165 0.000 0.788 80 D CB 2.547 43.326 40.800 -0.036 0.000 1.413 80 D HN 0.043 nan 8.370 nan 0.000 0.429 81 F N 0.618 120.579 119.950 0.017 0.000 2.563 81 F HA 0.303 4.830 4.527 -0.000 0.000 0.316 81 F C 0.914 176.724 175.800 0.016 0.000 1.076 81 F CA -0.697 57.314 58.000 0.018 0.000 0.921 81 F CB 1.895 40.905 39.000 0.016 0.000 1.209 81 F HN 0.099 nan 8.300 nan 0.000 0.462 82 S N 0.337 116.155 115.700 0.198 0.000 2.614 82 S HA 0.391 4.861 4.470 -0.000 0.000 0.265 82 S C 1.248 175.918 174.600 0.116 0.000 1.303 82 S CA -0.190 58.082 58.200 0.119 0.000 1.000 82 S CB 1.221 64.470 63.200 0.082 0.000 0.935 82 S HN 0.936 nan 8.310 nan 0.000 0.551 83 G N 0.771 109.615 108.800 0.074 0.000 2.469 83 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.219 83 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.219 83 G C 1.197 176.122 174.900 0.041 0.000 1.150 83 G CA 1.382 46.513 45.100 0.051 0.000 0.763 83 G HN 0.754 nan 8.290 nan 0.000 0.561 84 T N 1.279 115.860 114.554 0.044 0.000 2.896 84 T HA 0.191 4.541 4.350 -0.000 0.000 0.263 84 T C 2.819 177.546 174.700 0.046 0.000 1.050 84 T CA 1.175 63.296 62.100 0.036 0.000 1.140 84 T CB -0.258 68.630 68.868 0.033 0.000 0.877 84 T HN 0.380 nan 8.240 nan 0.000 0.457 85 A N 1.713 124.581 122.820 0.079 0.000 1.865 85 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 85 A C 2.188 179.817 177.584 0.075 0.000 1.191 85 A CA 2.009 54.115 52.037 0.115 0.000 0.623 85 A CB -0.721 18.401 19.000 0.205 0.000 0.826 85 A HN 0.574 nan 8.150 nan 0.000 0.444 86 E N -1.100 119.123 120.200 0.038 0.000 2.110 86 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 86 E C 1.947 178.490 176.600 -0.095 0.000 0.988 86 E CA 1.609 57.930 56.400 -0.132 0.000 0.804 86 E CB -0.111 29.502 29.700 -0.145 0.000 0.745 86 E HN 0.580 nan 8.360 nan 0.000 0.458 87 T N 0.403 114.935 114.554 -0.037 0.000 2.770 87 T HA -0.069 4.281 4.350 -0.000 0.000 0.263 87 T C 1.659 176.345 174.700 -0.023 0.000 1.039 87 T CA 1.101 63.184 62.100 -0.029 0.000 1.142 87 T CB -0.040 68.822 68.868 -0.011 0.000 0.868 87 T HN 0.118 nan 8.240 nan 0.000 0.435 88 K N 0.400 120.796 120.400 -0.006 0.000 2.148 88 K HA 0.101 4.421 4.320 -0.000 0.000 0.204 88 K C 2.109 178.706 176.600 -0.004 0.000 1.050 88 K CA 0.842 57.130 56.287 0.001 0.000 0.942 88 K CB -0.163 32.347 32.500 0.016 0.000 0.724 88 K HN 0.349 nan 8.250 nan 0.000 0.446 89 I N 1.117 121.678 120.570 -0.015 0.000 2.193 89 I HA -0.222 3.948 4.170 -0.000 0.000 0.240 89 I C 1.443 177.535 176.117 -0.042 0.000 1.084 89 I CA 1.036 62.324 61.300 -0.021 0.000 1.365 89 I CB -0.195 37.784 38.000 -0.035 0.000 1.064 89 I HN 0.040 nan 8.210 nan 0.000 0.410 90 D N 0.686 121.045 120.400 -0.068 0.000 2.311 90 D HA -0.190 4.450 4.640 -0.000 0.000 0.212 90 D C 2.150 178.427 176.300 -0.038 0.000 0.972 90 D CA 0.993 54.955 54.000 -0.063 0.000 0.887 90 D CB -0.141 40.612 40.800 -0.078 0.000 0.915 90 D HN 0.465 nan 8.370 nan 0.000 0.497 91 Q N -0.400 119.384 119.800 -0.027 0.000 2.083 91 Q HA -0.064 4.276 4.340 -0.000 0.000 0.198 91 Q C 2.217 178.209 176.000 -0.014 0.000 0.969 91 Q CA 1.195 56.987 55.803 -0.018 0.000 0.838 91 Q CB 0.382 29.113 28.738 -0.012 0.000 0.900 91 Q HN 0.358 nan 8.270 nan 0.000 0.436 92 V N -5.262 114.645 119.914 -0.011 0.000 3.570 92 V HA 0.452 4.572 4.120 -0.000 0.000 0.257 92 V C 0.752 176.842 176.094 -0.006 0.000 1.272 92 V CA 0.640 62.936 62.300 -0.006 0.000 1.079 92 V CB 0.625 32.447 31.823 -0.002 0.000 0.829 92 V HN 0.230 nan 8.190 nan 0.000 0.454 93 G N -0.257 108.537 108.800 -0.010 0.000 3.198 93 G HA2 0.599 4.559 3.960 -0.000 0.000 0.166 93 G HA3 0.599 4.559 3.960 -0.000 0.000 0.166 93 G C -1.388 173.498 174.900 -0.023 0.000 1.134 93 G CA -0.109 44.986 45.100 -0.008 0.000 0.941 93 G HN 0.262 nan 8.290 nan 0.000 0.639 94 E N -0.431 119.755 120.200 -0.024 0.000 2.287 94 E HA 0.550 4.900 4.350 -0.000 0.000 0.274 94 E C -1.018 175.532 176.600 -0.084 0.000 0.896 94 E CA -0.836 55.532 56.400 -0.052 0.000 0.788 94 E CB 1.938 31.621 29.700 -0.028 0.000 1.244 94 E HN 0.659 nan 8.360 nan 0.000 0.408 95 A N 3.824 126.520 122.820 -0.208 0.000 2.279 95 A HA 0.533 4.853 4.320 -0.000 0.000 0.306 95 A C -0.684 176.684 177.584 -0.360 0.000 1.300 95 A CA -0.390 51.365 52.037 -0.469 0.000 0.925 95 A CB 0.641 19.103 19.000 -0.897 0.000 1.152 95 A HN 0.323 nan 8.150 nan 0.000 0.544 96 V N 2.716 122.570 119.914 -0.101 0.000 2.628 96 V HA 0.524 4.644 4.120 -0.000 0.000 0.306 96 V C 0.720 176.960 176.094 0.243 0.000 1.045 96 V CA -0.284 62.041 62.300 0.043 0.000 0.905 96 V CB 2.144 34.011 31.823 0.073 0.000 0.997 96 V HN 1.075 nan 8.190 nan 0.000 0.436 97 S N 3.806 119.613 115.700 0.178 0.000 2.580 97 S HA 0.256 4.726 4.470 -0.000 0.000 0.274 97 S C 0.797 175.454 174.600 0.096 0.000 1.329 97 S CA -0.317 58.006 58.200 0.206 0.000 1.036 97 S CB 0.998 64.267 63.200 0.115 0.000 0.919 97 S HN 0.580 nan 8.310 nan 0.000 0.515 98 L N 1.911 123.163 121.223 0.049 0.000 2.265 98 L HA 0.049 4.389 4.340 -0.000 0.000 0.215 98 L C 2.209 178.983 176.870 -0.161 0.000 1.117 98 L CA 1.729 56.539 54.840 -0.050 0.000 0.782 98 L CB -0.782 41.245 42.059 -0.052 0.000 0.914 98 L HN 0.850 nan 8.230 nan 0.000 0.441 99 E N -1.225 118.915 120.200 -0.100 0.000 2.152 99 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 99 E C 2.154 178.681 176.600 -0.122 0.000 0.983 99 E CA 0.883 57.210 56.400 -0.121 0.000 0.818 99 E CB -0.020 29.640 29.700 -0.066 0.000 0.758 99 E HN 0.576 nan 8.360 nan 0.000 0.467 100 Q N -0.240 119.515 119.800 -0.074 0.000 2.096 100 Q HA 0.063 4.403 4.340 -0.000 0.000 0.197 100 Q C 2.182 178.140 176.000 -0.070 0.000 0.964 100 Q CA 1.048 56.819 55.803 -0.052 0.000 0.838 100 Q CB -0.050 28.681 28.738 -0.010 0.000 0.906 100 Q HN 0.271 nan 8.270 nan 0.000 0.444 101 A N 0.813 123.582 122.820 -0.085 0.000 2.024 101 A HA -0.170 4.150 4.320 -0.000 0.000 0.220 101 A C 1.963 179.409 177.584 -0.231 0.000 1.164 101 A CA 1.120 53.117 52.037 -0.066 0.000 0.643 101 A CB -0.569 18.439 19.000 0.013 0.000 0.806 101 A HN 0.321 nan 8.150 nan 0.000 0.451 102 I N -1.252 119.035 120.570 -0.470 0.000 2.500 102 I HA -0.159 4.011 4.170 -0.000 0.000 0.252 102 I C 2.466 178.452 176.117 -0.218 0.000 1.142 102 I CA 1.432 62.384 61.300 -0.579 0.000 1.451 102 I CB -0.146 37.491 38.000 -0.606 0.000 1.093 102 I HN 0.455 nan 8.210 nan 0.000 0.430 103 E N 0.872 120.991 120.200 -0.135 0.000 2.122 103 E HA -0.141 4.209 4.350 -0.000 0.000 0.190 103 E C 1.758 178.352 176.600 -0.010 0.000 0.977 103 E CA 0.685 57.049 56.400 -0.059 0.000 0.820 103 E CB 0.229 29.899 29.700 -0.051 0.000 0.770 103 E HN 0.406 nan 8.360 nan 0.000 0.462 104 N N 0.869 119.572 118.700 0.005 0.000 2.300 104 N HA -0.098 4.642 4.740 -0.000 0.000 0.179 104 N C 0.307 175.871 175.510 0.090 0.000 1.016 104 N CA 0.770 53.847 53.050 0.044 0.000 0.876 104 N CB 0.057 38.574 38.487 0.050 0.000 0.979 104 N HN 0.021 nan 8.380 nan 0.000 0.432 105 N N 0.050 118.834 118.700 0.140 0.000 2.725 105 N HA 0.187 4.927 4.740 -0.000 0.000 0.248 105 N C -2.339 173.387 175.510 0.359 0.000 1.402 105 N CA -1.579 51.614 53.050 0.239 0.000 0.766 105 N CB 1.171 39.844 38.487 0.309 0.000 1.223 105 N HN -0.104 nan 8.380 nan 0.000 0.515 106 P HA -0.023 nan 4.420 nan 0.000 0.223 106 P C 0.356 177.881 177.300 0.374 0.000 1.151 106 P CA 0.934 64.192 63.100 0.262 0.000 0.787 106 P CB 0.686 32.453 31.700 0.113 0.000 0.788 107 E N -0.361 119.989 120.200 0.251 0.000 2.435 107 E HA 0.196 4.546 4.350 -0.000 0.000 0.195 107 E C 1.266 177.886 176.600 0.033 0.000 1.029 107 E CA 0.603 57.083 56.400 0.133 0.000 0.865 107 E CB -0.954 28.790 29.700 0.073 0.000 0.833 107 E HN 0.213 nan 8.360 nan 0.000 0.510 108 G N 1.523 110.368 108.800 0.076 0.000 2.333 108 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.296 108 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.296 108 G C 0.059 174.799 174.900 -0.267 0.000 1.059 108 G CA 0.457 45.336 45.100 -0.369 0.000 1.050 108 G HN 0.322 nan 8.290 nan 0.000 0.508 109 S N -0.044 115.604 115.700 -0.087 0.000 2.617 109 S HA 0.649 5.118 4.470 -0.000 0.000 0.283 109 S C 0.552 175.136 174.600 -0.025 0.000 1.189 109 S CA -0.209 57.927 58.200 -0.108 0.000 1.036 109 S CB 1.156 64.340 63.200 -0.027 0.000 1.014 109 S HN 0.911 nan 8.310 nan 0.000 0.522 110 H N -1.534 117.507 119.070 -0.049 0.000 2.592 110 H HA -0.119 4.437 4.556 -0.000 0.000 0.323 110 H C -0.754 174.554 175.328 -0.034 0.000 1.117 110 H CA 0.740 56.770 56.048 -0.030 0.000 1.120 110 H CB -1.658 28.101 29.762 -0.006 0.000 1.561 110 H HN 0.551 nan 8.280 nan 0.000 0.409 111 V N 1.205 121.100 119.914 -0.032 0.000 2.709 111 V HA 0.548 4.668 4.120 -0.000 0.000 0.308 111 V C -0.246 175.808 176.094 -0.067 0.000 1.062 111 V CA -0.927 61.342 62.300 -0.053 0.000 0.901 111 V CB 2.567 34.297 31.823 -0.156 0.000 1.003 111 V HN 0.423 nan 8.190 nan 0.000 0.425 112 R N 4.563 125.048 120.500 -0.024 0.000 2.387 112 R HA 0.676 5.016 4.340 -0.000 0.000 0.314 112 R C -1.563 174.725 176.300 -0.020 0.000 0.958 112 R CA -0.321 55.767 56.100 -0.020 0.000 0.846 112 R CB 1.800 32.110 30.300 0.017 0.000 1.147 112 R HN 0.527 nan 8.270 nan 0.000 0.447 113 V N 6.532 126.421 119.914 -0.042 0.000 2.432 113 V HA 0.356 4.476 4.120 -0.000 0.000 0.271 113 V C 0.028 176.107 176.094 -0.025 0.000 1.046 113 V CA -0.404 61.875 62.300 -0.035 0.000 0.945 113 V CB 1.013 32.803 31.823 -0.055 0.000 0.992 113 V HN 0.610 nan 8.190 nan 0.000 0.471 114 I N 6.062 126.631 120.570 -0.002 0.000 2.465 114 I HA 0.626 4.796 4.170 -0.000 0.000 0.291 114 I C 0.059 176.179 176.117 0.005 0.000 1.014 114 I CA -0.384 60.921 61.300 0.009 0.000 1.093 114 I CB 1.900 39.934 38.000 0.056 0.000 1.267 114 I HN 0.764 nan 8.210 nan 0.000 0.431 115 R N 0.000 120.499 120.500 -0.001 0.000 2.786 115 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 115 R CA 0.000 56.101 56.100 0.002 0.000 0.921 115 R CB 0.000 30.294 30.300 -0.011 0.000 0.687 115 R HN 0.000 nan 8.270 nan 0.000 0.535