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 1vqm_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 0.006 0.000 1.107 1 S CB 0.000 63.201 63.200 0.002 0.000 0.593 2 K N 0.986 121.393 120.400 0.011 0.000 2.276 2 K HA 0.405 4.725 4.320 -0.000 0.000 0.259 2 K C 0.992 177.596 176.600 0.007 0.000 1.001 2 K CA -0.179 56.115 56.287 0.012 0.000 0.927 2 K CB 0.651 33.166 32.500 0.024 0.000 0.969 2 K HN 0.457 nan 8.250 nan 0.000 0.490 3 T N 0.197 114.754 114.554 0.004 0.000 3.042 3 T HA -0.041 4.309 4.350 -0.000 0.000 0.245 3 T C 0.556 175.259 174.700 0.005 0.000 1.029 3 T CA 0.104 62.206 62.100 0.003 0.000 1.120 3 T CB 0.001 68.869 68.868 -0.001 0.000 0.917 3 T HN 0.436 nan 8.240 nan 0.000 0.467 4 N N 2.607 121.311 118.700 0.008 0.000 2.427 4 N HA 0.070 4.810 4.740 -0.000 0.000 0.269 4 N C -2.133 173.382 175.510 0.008 0.000 1.235 4 N CA -1.573 51.483 53.050 0.009 0.000 0.934 4 N CB 1.559 40.054 38.487 0.014 0.000 1.121 4 N HN 0.057 nan 8.380 nan 0.000 0.480 5 P HA -0.068 nan 4.420 nan 0.000 0.218 5 P C 0.992 178.293 177.300 0.002 0.000 1.149 5 P CA 1.171 64.273 63.100 0.003 0.000 0.817 5 P CB 0.369 32.071 31.700 0.002 0.000 0.785 6 R N -0.904 119.598 120.500 0.003 0.000 2.062 6 R HA -0.021 4.319 4.340 -0.000 0.000 0.229 6 R C 2.181 178.480 176.300 -0.001 0.000 1.128 6 R CA 0.917 57.017 56.100 -0.000 0.000 0.960 6 R CB -1.448 28.854 30.300 0.003 0.000 0.855 6 R HN 0.174 nan 8.270 nan 0.000 0.432 7 L N 0.957 122.184 121.223 0.007 0.000 2.127 7 L HA -0.125 4.215 4.340 -0.000 0.000 0.211 7 L C 2.308 179.182 176.870 0.007 0.000 1.089 7 L CA 1.682 56.529 54.840 0.011 0.000 0.757 7 L CB -0.472 41.606 42.059 0.032 0.000 0.899 7 L HN 0.025 nan 8.230 nan 0.000 0.434 8 S N -1.690 114.014 115.700 0.007 0.000 2.383 8 S HA -0.130 4.340 4.470 -0.000 0.000 0.227 8 S C 2.047 176.644 174.600 -0.005 0.000 1.026 8 S CA 1.414 59.617 58.200 0.005 0.000 0.981 8 S CB -0.208 62.995 63.200 0.005 0.000 0.818 8 S HN 0.648 nan 8.310 nan 0.000 0.472 9 S N 1.431 117.126 115.700 -0.010 0.000 2.387 9 S HA 0.023 4.493 4.470 -0.000 0.000 0.226 9 S C 1.683 176.265 174.600 -0.030 0.000 1.026 9 S CA 0.921 59.111 58.200 -0.018 0.000 0.972 9 S CB -0.454 62.736 63.200 -0.018 0.000 0.814 9 S HN 0.487 nan 8.310 nan 0.000 0.477 10 L N 2.254 123.457 121.223 -0.034 0.000 2.042 10 L HA -0.029 4.311 4.340 -0.000 0.000 0.210 10 L C 1.800 178.636 176.870 -0.056 0.000 1.076 10 L CA 1.670 56.477 54.840 -0.055 0.000 0.749 10 L CB -0.616 41.413 42.059 -0.050 0.000 0.893 10 L HN 0.295 nan 8.230 nan 0.000 0.432 11 I N -0.581 119.970 120.570 -0.032 0.000 2.315 11 I HA -0.239 3.931 4.170 -0.000 0.000 0.248 11 I C 2.550 178.656 176.117 -0.018 0.000 1.117 11 I CA 1.004 62.291 61.300 -0.021 0.000 1.404 11 I CB -0.604 37.394 38.000 -0.003 0.000 1.071 11 I HN 0.379 nan 8.210 nan 0.000 0.419 12 A N 0.640 123.449 122.820 -0.019 0.000 1.898 12 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 12 A C 1.938 179.507 177.584 -0.026 0.000 1.181 12 A CA 1.864 53.892 52.037 -0.015 0.000 0.620 12 A CB -0.504 18.488 19.000 -0.013 0.000 0.819 12 A HN 0.321 nan 8.150 nan 0.000 0.442 13 D N 0.057 120.429 120.400 -0.047 0.000 2.144 13 D HA -0.093 4.547 4.640 -0.000 0.000 0.200 13 D C 1.871 178.113 176.300 -0.096 0.000 0.978 13 D CA 0.829 54.786 54.000 -0.071 0.000 0.833 13 D CB -0.356 40.388 40.800 -0.094 0.000 0.961 13 D HN 0.421 nan 8.370 nan 0.000 0.470 14 L N 0.428 121.591 121.223 -0.100 0.000 2.191 14 L HA -0.147 4.193 4.340 -0.000 0.000 0.212 14 L C 2.255 179.140 176.870 0.026 0.000 1.103 14 L CA 1.104 55.890 54.840 -0.090 0.000 0.769 14 L CB -0.039 41.992 42.059 -0.048 0.000 0.908 14 L HN -0.018 nan 8.230 nan 0.000 0.438 15 K N -1.362 119.050 120.400 0.019 0.000 2.137 15 K HA -0.070 4.250 4.320 -0.000 0.000 0.202 15 K C 2.343 178.968 176.600 0.042 0.000 1.052 15 K CA 1.029 57.342 56.287 0.043 0.000 0.961 15 K CB -0.067 32.448 32.500 0.026 0.000 0.741 15 K HN 0.039 nan 8.250 nan 0.000 0.452 16 S N 0.934 116.644 115.700 0.017 0.000 2.370 16 S HA -0.168 4.301 4.470 -0.000 0.000 0.226 16 S C 2.054 176.676 174.600 0.037 0.000 1.033 16 S CA 1.375 59.585 58.200 0.017 0.000 1.011 16 S CB -0.177 63.021 63.200 -0.002 0.000 0.852 16 S HN 0.388 nan 8.310 nan 0.000 0.457 17 A N 1.021 123.865 122.820 0.040 0.000 1.898 17 A HA 0.225 4.545 4.320 -0.000 0.000 0.216 17 A C 2.388 180.090 177.584 0.197 0.000 1.181 17 A CA 1.746 53.842 52.037 0.099 0.000 0.620 17 A CB -1.197 17.820 19.000 0.028 0.000 0.819 17 A HN 0.687 nan 8.150 nan 0.000 0.442 18 A N -0.266 122.681 122.820 0.212 0.000 1.969 18 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 18 A C 2.199 179.839 177.584 0.094 0.000 1.169 18 A CA 1.369 53.515 52.037 0.181 0.000 0.635 18 A CB -0.340 18.762 19.000 0.171 0.000 0.810 18 A HN 0.557 nan 8.150 nan 0.000 0.445 19 R N -0.704 119.840 120.500 0.074 0.000 2.200 19 R HA 0.094 4.434 4.340 -0.000 0.000 0.208 19 R C 1.885 178.210 176.300 0.041 0.000 1.033 19 R CA 1.205 57.333 56.100 0.046 0.000 1.000 19 R CB -0.018 30.303 30.300 0.035 0.000 0.906 19 R HN 0.449 nan 8.270 nan 0.000 0.462 20 S N -0.350 115.380 115.700 0.051 0.000 2.499 20 S HA 0.148 4.618 4.470 -0.000 0.000 0.225 20 S C 0.714 175.344 174.600 0.050 0.000 1.050 20 S CA -0.047 58.179 58.200 0.043 0.000 0.928 20 S CB 0.588 63.811 63.200 0.039 0.000 0.803 20 S HN 0.070 nan 8.310 nan 0.000 0.506 21 S N 0.341 116.085 115.700 0.073 0.000 2.758 21 S HA 0.548 5.018 4.470 -0.000 0.000 0.292 21 S C 0.734 175.364 174.600 0.050 0.000 1.131 21 S CA -0.640 57.604 58.200 0.073 0.000 0.997 21 S CB 1.050 64.322 63.200 0.119 0.000 1.111 21 S HN 0.375 nan 8.310 nan 0.000 0.552 22 G N 0.354 109.171 108.800 0.029 0.000 3.455 22 G HA2 0.470 4.430 3.960 -0.000 0.000 0.250 22 G HA3 0.470 4.430 3.960 -0.000 0.000 0.250 22 G C 0.201 175.073 174.900 -0.047 0.000 1.071 22 G CA -0.313 44.782 45.100 -0.008 0.000 1.812 22 G HN 0.700 nan 8.290 nan 0.000 0.643 23 G N -1.820 106.955 108.800 -0.041 0.000 2.498 23 G HA2 0.617 4.577 3.960 -0.000 0.000 0.312 23 G HA3 0.617 4.577 3.960 -0.000 0.000 0.312 23 G C 0.178 175.015 174.900 -0.105 0.000 1.230 23 G CA 0.106 45.123 45.100 -0.138 0.000 0.968 23 G HN 0.541 nan 8.290 nan 0.000 0.481 24 A N -0.361 122.356 122.820 -0.171 0.000 2.263 24 A HA 0.341 4.661 4.320 -0.000 0.000 0.200 24 A C 2.122 179.630 177.584 -0.125 0.000 1.428 24 A CA 1.277 53.251 52.037 -0.105 0.000 1.050 24 A CB -0.315 18.627 19.000 -0.097 0.000 1.226 24 A HN 1.406 nan 8.150 nan 0.000 0.501 25 V N -2.886 116.865 119.914 -0.273 0.000 2.295 25 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 25 V C 2.125 178.186 176.094 -0.055 0.000 1.049 25 V CA 1.785 63.916 62.300 -0.281 0.000 1.024 25 V CB -1.685 29.788 31.823 -0.584 0.000 0.648 25 V HN 0.667 nan 8.190 nan 0.000 0.447 26 W N 1.475 122.764 121.300 -0.018 0.000 2.335 26 W HA 0.004 4.663 4.660 -0.000 0.000 0.311 26 W C 2.736 179.242 176.519 -0.021 0.000 1.213 26 W CA 0.622 57.957 57.345 -0.018 0.000 1.274 26 W CB -0.805 28.648 29.460 -0.011 0.000 1.148 26 W HN 0.380 nan 8.180 nan 0.000 0.498 27 G N -0.475 108.454 108.800 0.215 0.000 2.471 27 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.219 27 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.219 27 G C 0.850 175.793 174.900 0.071 0.000 1.125 27 G CA 1.396 46.564 45.100 0.113 0.000 0.775 27 G HN 0.245 nan 8.290 nan 0.000 0.548 28 D N -0.297 120.137 120.400 0.056 0.000 2.103 28 D HA -0.067 4.572 4.640 -0.000 0.000 0.199 28 D C 2.557 178.878 176.300 0.034 0.000 0.978 28 D CA 0.591 54.605 54.000 0.023 0.000 0.829 28 D CB 0.029 40.822 40.800 -0.012 0.000 0.981 28 D HN 0.077 nan 8.370 nan 0.000 0.464 29 V N 0.555 120.516 119.914 0.078 0.000 2.515 29 V HA -0.154 3.966 4.120 -0.000 0.000 0.250 29 V C 2.374 178.485 176.094 0.028 0.000 1.058 29 V CA 1.557 63.897 62.300 0.067 0.000 1.064 29 V CB -0.587 31.337 31.823 0.169 0.000 0.675 29 V HN 0.320 nan 8.190 nan 0.000 0.461 30 A N -0.365 122.488 122.820 0.055 0.000 1.898 30 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 30 A C 2.166 179.756 177.584 0.010 0.000 1.181 30 A CA 1.726 53.778 52.037 0.026 0.000 0.620 30 A CB -0.431 18.596 19.000 0.044 0.000 0.819 30 A HN 0.584 nan 8.150 nan 0.000 0.442 31 E N -1.050 119.160 120.200 0.017 0.000 2.153 31 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 31 E C 2.241 178.846 176.600 0.008 0.000 0.988 31 E CA 1.095 57.504 56.400 0.014 0.000 0.811 31 E CB -0.052 29.657 29.700 0.014 0.000 0.746 31 E HN 0.422 nan 8.360 nan 0.000 0.466 32 R N 1.081 121.572 120.500 -0.015 0.000 2.093 32 R HA -0.011 4.329 4.340 -0.000 0.000 0.224 32 R C 1.886 178.123 176.300 -0.105 0.000 1.101 32 R CA 1.022 57.100 56.100 -0.038 0.000 0.979 32 R CB -0.467 29.797 30.300 -0.061 0.000 0.877 32 R HN 0.165 nan 8.270 nan 0.000 0.441 33 L N 0.212 121.335 121.223 -0.167 0.000 2.291 33 L HA 0.004 4.344 4.340 -0.000 0.000 0.214 33 L C 1.890 178.812 176.870 0.086 0.000 1.120 33 L CA 1.177 55.859 54.840 -0.263 0.000 0.799 33 L CB -0.318 41.633 42.059 -0.180 0.000 0.925 33 L HN 0.281 nan 8.230 nan 0.000 0.446 34 E N 0.034 120.274 120.200 0.067 0.000 2.274 34 E HA -0.060 4.290 4.350 -0.000 0.000 0.194 34 E C 0.552 177.223 176.600 0.118 0.000 0.996 34 E CA 0.357 56.808 56.400 0.085 0.000 0.840 34 E CB 0.283 30.010 29.700 0.045 0.000 0.772 34 E HN 0.389 nan 8.360 nan 0.000 0.491 35 K N 1.278 121.772 120.400 0.155 0.000 2.180 35 K HA 0.122 4.442 4.320 -0.000 0.000 0.251 35 K C -2.486 174.200 176.600 0.143 0.000 1.014 35 K CA -1.694 54.677 56.287 0.139 0.000 0.913 35 K CB 0.043 32.623 32.500 0.133 0.000 1.008 35 K HN -0.178 nan 8.250 nan 0.000 0.490 36 P HA -0.007 nan 4.420 nan 0.000 0.266 36 P C 0.100 177.226 177.300 -0.291 0.000 1.195 36 P CA 0.281 63.329 63.100 -0.088 0.000 0.768 36 P CB 0.485 32.156 31.700 -0.050 0.000 0.838 37 R N 2.796 123.027 120.500 -0.448 0.000 2.140 37 R HA -0.266 4.074 4.340 -0.000 0.000 0.250 37 R C 2.223 178.314 176.300 -0.348 0.000 1.150 37 R CA 2.128 57.838 56.100 -0.650 0.000 0.966 37 R CB -0.428 29.676 30.300 -0.327 0.000 0.869 37 R HN 0.577 nan 8.270 nan 0.000 0.445 38 R N 0.212 120.610 120.500 -0.171 0.000 2.193 38 R HA -0.082 4.258 4.340 -0.000 0.000 0.229 38 R C 1.850 178.134 176.300 -0.027 0.000 1.110 38 R CA 1.830 57.884 56.100 -0.075 0.000 0.988 38 R CB -0.674 29.597 30.300 -0.047 0.000 0.871 38 R HN 0.257 nan 8.270 nan 0.000 0.458 39 T N -2.574 111.975 114.554 -0.008 0.000 3.067 39 T HA 0.013 4.363 4.350 -0.000 0.000 0.257 39 T C 0.610 175.406 174.700 0.161 0.000 1.105 39 T CA -0.169 61.974 62.100 0.071 0.000 1.104 39 T CB -0.440 68.479 68.868 0.085 0.000 0.925 39 T HN 0.367 nan 8.240 nan 0.000 0.498 40 H N 1.486 120.552 119.070 -0.007 0.000 2.929 40 H HA 0.430 4.986 4.556 -0.000 0.000 0.358 40 H C 0.741 176.061 175.328 -0.012 0.000 1.111 40 H CA -0.454 55.588 56.048 -0.010 0.000 1.409 40 H CB 0.477 30.231 29.762 -0.015 0.000 1.373 40 H HN 0.465 nan 8.280 nan 0.000 0.610 41 A N 2.455 125.328 122.820 0.087 0.000 2.425 41 A HA 0.115 4.435 4.320 -0.000 0.000 0.249 41 A C -0.003 177.598 177.584 0.029 0.000 1.084 41 A CA -0.303 51.757 52.037 0.037 0.000 0.781 41 A CB 0.194 19.197 19.000 0.003 0.000 1.019 41 A HN 0.829 nan 8.150 nan 0.000 0.490 42 E N 1.675 121.888 120.200 0.022 0.000 2.731 42 E HA 0.383 4.733 4.350 -0.000 0.000 0.248 42 E C -1.456 175.152 176.600 0.014 0.000 1.084 42 E CA -0.340 56.068 56.400 0.013 0.000 0.776 42 E CB 1.548 31.259 29.700 0.018 0.000 1.404 42 E HN 0.388 nan 8.360 nan 0.000 0.395 43 V N 2.356 122.274 119.914 0.007 0.000 2.435 43 V HA 0.289 4.409 4.120 -0.000 0.000 0.290 43 V C 0.358 176.466 176.094 0.024 0.000 1.030 43 V CA -1.009 61.303 62.300 0.020 0.000 0.881 43 V CB 1.394 33.232 31.823 0.024 0.000 0.983 43 V HN 0.530 nan 8.190 nan 0.000 0.445 44 N N 2.614 121.331 118.700 0.029 0.000 2.495 44 N HA 0.412 5.152 4.740 -0.000 0.000 0.280 44 N C 1.134 176.664 175.510 0.033 0.000 1.168 44 N CA -0.552 52.516 53.050 0.030 0.000 0.978 44 N CB 2.093 40.594 38.487 0.024 0.000 1.191 44 N HN 0.516 nan 8.380 nan 0.000 0.497 45 L N 0.714 121.958 121.223 0.036 0.000 2.079 45 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 45 L C 2.347 179.224 176.870 0.011 0.000 1.081 45 L CA 1.382 56.242 54.840 0.034 0.000 0.752 45 L CB -0.763 41.318 42.059 0.035 0.000 0.896 45 L HN 0.694 nan 8.230 nan 0.000 0.433 46 G N -0.324 108.476 108.800 -0.000 0.000 2.485 46 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.221 46 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.221 46 G C 1.813 176.679 174.900 -0.056 0.000 1.115 46 G CA 0.712 45.797 45.100 -0.026 0.000 0.751 46 G HN 0.309 nan 8.290 nan 0.000 0.567 47 R N -0.316 120.171 120.500 -0.023 0.000 2.127 47 R HA 0.201 4.541 4.340 -0.000 0.000 0.217 47 R C 2.459 178.756 176.300 -0.005 0.000 1.074 47 R CA 0.335 56.423 56.100 -0.020 0.000 0.991 47 R CB -0.155 30.189 30.300 0.074 0.000 0.895 47 R HN 0.422 nan 8.270 nan 0.000 0.450 48 I N 0.678 121.262 120.570 0.024 0.000 2.252 48 I HA -0.205 3.965 4.170 -0.000 0.000 0.245 48 I C 2.237 178.359 176.117 0.007 0.000 1.102 48 I CA 1.150 62.479 61.300 0.048 0.000 1.385 48 I CB -0.243 37.792 38.000 0.060 0.000 1.064 48 I HN 0.169 nan 8.210 nan 0.000 0.414 49 E N 1.535 121.718 120.200 -0.027 0.000 2.204 49 E HA -0.252 4.098 4.350 -0.000 0.000 0.195 49 E C 2.207 178.743 176.600 -0.107 0.000 0.990 49 E CA 1.379 57.751 56.400 -0.047 0.000 0.821 49 E CB -0.168 29.505 29.700 -0.045 0.000 0.750 49 E HN 0.277 nan 8.360 nan 0.000 0.477 50 R N -1.467 118.896 120.500 -0.228 0.000 2.173 50 R HA 0.007 4.347 4.340 -0.000 0.000 0.208 50 R C 0.873 176.893 176.300 -0.466 0.000 1.035 50 R CA 0.918 56.754 56.100 -0.441 0.000 1.004 50 R CB 0.087 29.933 30.300 -0.757 0.000 0.917 50 R HN 0.333 nan 8.270 nan 0.000 0.462 51 Y N -1.102 119.206 120.300 0.013 0.000 2.527 51 Y HA 0.445 4.995 4.550 -0.000 0.000 0.247 51 Y C 0.359 176.268 175.900 0.014 0.000 1.138 51 Y CA -0.703 57.404 58.100 0.012 0.000 1.228 51 Y CB 1.068 39.534 38.460 0.009 0.000 1.252 51 Y HN 0.029 nan 8.280 nan 0.000 0.531 52 A N 1.506 124.397 122.820 0.119 0.000 2.264 52 A HA 0.690 5.010 4.320 -0.000 0.000 0.304 52 A C -0.374 177.248 177.584 0.063 0.000 1.100 52 A CA -0.433 51.657 52.037 0.088 0.000 0.839 52 A CB 0.680 19.721 19.000 0.069 0.000 1.121 52 A HN 0.364 nan 8.150 nan 0.000 0.496 53 Q N 0.586 120.419 119.800 0.056 0.000 2.345 53 Q HA 0.497 4.837 4.340 -0.000 0.000 0.275 53 Q C -1.144 174.877 176.000 0.036 0.000 1.063 53 Q CA -0.739 55.089 55.803 0.042 0.000 0.819 53 Q CB 1.376 30.140 28.738 0.043 0.000 1.356 53 Q HN 0.692 nan 8.270 nan 0.000 0.418 54 E N 1.443 121.659 120.200 0.026 0.000 2.459 54 E HA -0.117 4.233 4.350 -0.000 0.000 0.264 54 E C -0.379 176.231 176.600 0.016 0.000 1.055 54 E CA 0.860 57.272 56.400 0.020 0.000 0.957 54 E CB 0.262 29.969 29.700 0.011 0.000 0.952 54 E HN 0.736 nan 8.360 nan 0.000 0.448 55 D N 0.728 121.136 120.400 0.012 0.000 3.046 55 D HA -0.214 4.426 4.640 -0.000 0.000 0.210 55 D C -0.197 176.111 176.300 0.014 0.000 1.124 55 D CA 1.317 55.316 54.000 -0.001 0.000 0.986 55 D CB -0.628 40.155 40.800 -0.028 0.000 1.118 55 D HN 0.557 nan 8.370 nan 0.000 0.416 56 E N 0.885 121.109 120.200 0.041 0.000 2.141 56 E HA 0.257 4.607 4.350 -0.000 0.000 0.259 56 E C -0.784 175.858 176.600 0.071 0.000 0.883 56 E CA -0.281 56.159 56.400 0.067 0.000 0.744 56 E CB 0.825 30.564 29.700 0.066 0.000 1.150 56 E HN -0.168 nan 8.360 nan 0.000 0.420 57 T N 3.056 117.660 114.554 0.085 0.000 2.831 57 T HA 0.029 4.379 4.350 -0.000 0.000 0.291 57 T C 0.093 174.848 174.700 0.092 0.000 0.981 57 T CA -0.056 62.103 62.100 0.097 0.000 1.174 57 T CB 0.447 69.391 68.868 0.127 0.000 0.929 57 T HN 0.207 nan 8.240 nan 0.000 0.532 58 V N 5.277 125.250 119.914 0.099 0.000 2.498 58 V HA 0.278 4.398 4.120 -0.000 0.000 0.279 58 V C 0.274 176.434 176.094 0.109 0.000 1.048 58 V CA -0.448 61.908 62.300 0.093 0.000 0.967 58 V CB 1.489 33.369 31.823 0.095 0.000 0.988 58 V HN 0.631 nan 8.190 nan 0.000 0.473 59 V N 5.848 125.816 119.914 0.090 0.000 2.444 59 V HA 0.395 4.515 4.120 -0.000 0.000 0.294 59 V C -0.272 175.858 176.094 0.059 0.000 1.022 59 V CA -0.530 61.835 62.300 0.109 0.000 0.850 59 V CB 1.982 33.894 31.823 0.149 0.000 0.992 59 V HN 0.592 nan 8.190 nan 0.000 0.426 60 V N 8.044 127.974 119.914 0.027 0.000 2.313 60 V HA 0.334 4.454 4.120 -0.000 0.000 0.278 60 V C -1.642 174.424 176.094 -0.046 0.000 1.017 60 V CA -1.437 60.850 62.300 -0.023 0.000 0.823 60 V CB 1.993 33.772 31.823 -0.074 0.000 1.010 60 V HN 0.768 nan 8.190 nan 0.000 0.443 61 P HA 0.207 nan 4.420 nan 0.000 0.246 61 P C 0.461 177.677 177.300 -0.139 0.000 1.686 61 P CA 0.622 63.673 63.100 -0.082 0.000 0.867 61 P CB 0.492 32.151 31.700 -0.069 0.000 1.733 62 G N -0.356 108.378 108.800 -0.110 0.000 2.899 62 G HA2 0.298 4.258 3.960 -0.000 0.000 0.137 62 G HA3 0.298 4.258 3.960 -0.000 0.000 0.137 62 G C -1.566 173.264 174.900 -0.115 0.000 1.198 62 G CA -0.391 44.662 45.100 -0.079 0.000 1.126 62 G HN 0.162 nan 8.290 nan 0.000 0.589 63 K N -0.041 120.301 120.400 -0.096 0.000 2.371 63 K HA 0.672 4.992 4.320 -0.000 0.000 0.251 63 K C -1.331 175.183 176.600 -0.143 0.000 0.934 63 K CA -0.556 55.637 56.287 -0.155 0.000 0.798 63 K CB 2.496 34.953 32.500 -0.073 0.000 1.204 63 K HN 0.243 nan 8.250 nan 0.000 0.427 64 V N 5.235 125.020 119.914 -0.215 0.000 2.439 64 V HA 0.381 4.501 4.120 -0.000 0.000 0.282 64 V C -0.044 176.063 176.094 0.021 0.000 1.039 64 V CA -0.739 61.514 62.300 -0.079 0.000 0.913 64 V CB 1.087 32.885 31.823 -0.042 0.000 0.983 64 V HN 0.657 nan 8.190 nan 0.000 0.460 65 L N 2.984 124.228 121.223 0.035 0.000 2.322 65 L HA 0.580 4.920 4.340 -0.000 0.000 0.269 65 L C 1.514 178.417 176.870 0.056 0.000 1.012 65 L CA -0.558 54.310 54.840 0.047 0.000 0.815 65 L CB 1.491 43.567 42.059 0.029 0.000 1.295 65 L HN 0.731 nan 8.230 nan 0.000 0.438 66 G N 0.174 109.005 108.800 0.051 0.000 2.956 66 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.207 66 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.207 66 G C 0.530 175.448 174.900 0.031 0.000 1.162 66 G CA -0.045 45.082 45.100 0.045 0.000 0.796 66 G HN 0.461 nan 8.290 nan 0.000 0.527 67 S N -0.161 115.554 115.700 0.026 0.000 2.592 67 S HA 0.580 5.050 4.470 -0.000 0.000 0.271 67 S C 0.850 175.459 174.600 0.015 0.000 1.326 67 S CA 0.509 58.720 58.200 0.018 0.000 1.024 67 S CB 0.968 64.177 63.200 0.015 0.000 0.921 67 S HN 1.262 nan 8.310 nan 0.000 0.527 68 G N 0.602 109.407 108.800 0.009 0.000 2.698 68 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.225 68 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.225 68 G C -1.190 173.711 174.900 0.003 0.000 1.345 68 G CA -0.538 44.564 45.100 0.002 0.000 0.871 68 G HN 0.931 nan 8.290 nan 0.000 0.540 69 V N 0.319 120.231 119.914 -0.003 0.000 2.588 69 V HA 0.679 4.799 4.120 -0.000 0.000 0.304 69 V C -0.146 175.946 176.094 -0.004 0.000 1.042 69 V CA -0.568 61.731 62.300 -0.002 0.000 0.877 69 V CB 1.506 33.325 31.823 -0.006 0.000 0.996 69 V HN 1.124 nan 8.190 nan 0.000 0.425 70 L N 4.512 125.737 121.223 0.003 0.000 2.313 70 L HA 0.537 4.877 4.340 -0.000 0.000 0.283 70 L C 0.487 177.358 176.870 0.003 0.000 1.013 70 L CA 0.757 55.600 54.840 0.005 0.000 0.816 70 L CB 1.686 43.756 42.059 0.018 0.000 1.236 70 L HN 0.741 nan 8.230 nan 0.000 0.419 71 Q N 2.447 122.246 119.800 -0.001 0.000 2.477 71 Q HA 0.238 4.578 4.340 -0.000 0.000 0.252 71 Q C -0.202 175.799 176.000 0.002 0.000 0.869 71 Q CA -0.124 55.679 55.803 -0.001 0.000 0.969 71 Q CB 0.553 29.288 28.738 -0.005 0.000 1.144 71 Q HN 0.554 nan 8.270 nan 0.000 0.577 72 K N 2.375 122.777 120.400 0.003 0.000 2.489 72 K HA -0.054 4.266 4.320 -0.000 0.000 0.278 72 K C -0.376 176.231 176.600 0.012 0.000 1.000 72 K CA 0.210 56.502 56.287 0.007 0.000 1.012 72 K CB 0.245 32.752 32.500 0.011 0.000 0.903 72 K HN -0.006 nan 8.250 nan 0.000 0.485 73 D N 3.542 123.948 120.400 0.010 0.000 2.508 73 D HA 0.112 4.752 4.640 -0.000 0.000 0.224 73 D C -0.710 175.601 176.300 0.018 0.000 1.171 73 D CA -0.494 53.513 54.000 0.011 0.000 1.006 73 D CB 0.005 40.809 40.800 0.006 0.000 1.073 73 D HN 0.243 nan 8.370 nan 0.000 0.513 74 V N 0.379 120.309 119.914 0.026 0.000 2.864 74 V HA 0.654 4.774 4.120 -0.000 0.000 0.314 74 V C 0.331 176.452 176.094 0.045 0.000 1.073 74 V CA -0.908 61.415 62.300 0.038 0.000 0.956 74 V CB 1.802 33.654 31.823 0.048 0.000 1.023 74 V HN 0.212 nan 8.190 nan 0.000 0.435 75 T N 2.825 117.413 114.554 0.056 0.000 2.738 75 T HA 0.546 4.896 4.350 -0.000 0.000 0.298 75 T C -0.256 174.508 174.700 0.105 0.000 0.962 75 T CA -0.112 62.028 62.100 0.067 0.000 0.972 75 T CB 0.879 69.785 68.868 0.064 0.000 0.928 75 T HN 0.650 nan 8.240 nan 0.000 0.474 76 V N 3.364 123.361 119.914 0.139 0.000 2.394 76 V HA 0.698 4.818 4.120 -0.000 0.000 0.282 76 V C 0.279 176.561 176.094 0.314 0.000 1.031 76 V CA -0.960 61.469 62.300 0.215 0.000 0.881 76 V CB 1.217 33.202 31.823 0.271 0.000 0.982 76 V HN 0.984 nan 8.190 nan 0.000 0.451 77 A N 4.379 127.346 122.820 0.244 0.000 2.273 77 A HA 0.935 5.255 4.320 -0.000 0.000 0.315 77 A C -0.011 177.634 177.584 0.102 0.000 1.256 77 A CA -0.098 52.084 52.037 0.242 0.000 0.851 77 A CB 0.993 20.113 19.000 0.199 0.000 1.172 77 A HN 1.304 nan 8.150 nan 0.000 0.508 78 A N 1.856 124.654 122.820 -0.037 0.000 2.527 78 A HA 0.649 4.969 4.320 -0.000 0.000 0.293 78 A C 0.751 178.167 177.584 -0.280 0.000 1.117 78 A CA -0.208 51.621 52.037 -0.347 0.000 0.723 78 A CB 0.372 18.856 19.000 -0.860 0.000 1.313 78 A HN 1.067 nan 8.150 nan 0.000 0.411 79 V N 0.066 119.843 119.914 -0.229 0.000 2.407 79 V HA -0.001 4.119 4.120 -0.000 0.000 0.248 79 V C 0.712 176.733 176.094 -0.121 0.000 1.055 79 V CA 2.610 64.833 62.300 -0.129 0.000 1.049 79 V CB -0.765 31.002 31.823 -0.094 0.000 0.662 79 V HN 0.928 nan 8.190 nan 0.000 0.455 80 D N -2.866 117.375 120.400 -0.265 0.000 2.648 80 D HA 0.444 5.084 4.640 -0.000 0.000 0.244 80 D C -1.698 174.389 176.300 -0.356 0.000 1.244 80 D CA -0.589 53.325 54.000 -0.144 0.000 0.772 80 D CB 1.459 42.251 40.800 -0.013 0.000 1.379 80 D HN -0.068 nan 8.370 nan 0.000 0.428 81 F N 0.530 120.490 119.950 0.016 0.000 2.563 81 F HA 0.508 5.035 4.527 -0.000 0.000 0.316 81 F C 0.865 176.673 175.800 0.014 0.000 1.076 81 F CA -0.915 57.095 58.000 0.016 0.000 0.921 81 F CB 1.853 40.862 39.000 0.014 0.000 1.209 81 F HN 0.209 nan 8.300 nan 0.000 0.462 82 S N 0.225 116.040 115.700 0.191 0.000 2.600 82 S HA 0.391 4.861 4.470 -0.000 0.000 0.265 82 S C 1.244 175.913 174.600 0.115 0.000 1.325 82 S CA -0.199 58.070 58.200 0.116 0.000 1.002 82 S CB 1.127 64.374 63.200 0.078 0.000 0.921 82 S HN 0.945 nan 8.310 nan 0.000 0.554 83 G N 0.787 109.630 108.800 0.072 0.000 2.446 83 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.217 83 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.217 83 G C 1.273 176.197 174.900 0.039 0.000 1.168 83 G CA 1.364 46.493 45.100 0.047 0.000 0.771 83 G HN 0.737 nan 8.290 nan 0.000 0.551 84 T N 1.576 116.154 114.554 0.041 0.000 2.708 84 T HA 0.025 4.375 4.350 -0.000 0.000 0.266 84 T C 2.836 177.562 174.700 0.044 0.000 1.037 84 T CA 1.675 63.795 62.100 0.033 0.000 1.146 84 T CB -0.522 68.365 68.868 0.031 0.000 0.865 84 T HN 0.405 nan 8.240 nan 0.000 0.435 85 A N 1.546 124.411 122.820 0.075 0.000 1.869 85 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 85 A C 2.159 179.794 177.584 0.086 0.000 1.203 85 A CA 2.397 54.501 52.037 0.111 0.000 0.638 85 A CB -0.953 18.160 19.000 0.187 0.000 0.831 85 A HN 0.646 nan 8.150 nan 0.000 0.450 86 E N -1.315 118.919 120.200 0.057 0.000 2.209 86 E HA -0.160 4.190 4.350 -0.000 0.000 0.196 86 E C 1.886 178.434 176.600 -0.087 0.000 0.993 86 E CA 1.585 57.915 56.400 -0.117 0.000 0.819 86 E CB -0.139 29.458 29.700 -0.173 0.000 0.745 86 E HN 0.620 nan 8.360 nan 0.000 0.477 87 T N 0.395 114.930 114.554 -0.031 0.000 2.770 87 T HA -0.064 4.286 4.350 -0.000 0.000 0.258 87 T C 1.633 176.322 174.700 -0.019 0.000 1.039 87 T CA 1.187 63.271 62.100 -0.027 0.000 1.143 87 T CB -0.056 68.806 68.868 -0.010 0.000 0.866 87 T HN 0.143 nan 8.240 nan 0.000 0.428 88 K N 0.701 121.101 120.400 -0.001 0.000 2.063 88 K HA -0.015 4.305 4.320 -0.000 0.000 0.208 88 K C 2.239 178.839 176.600 0.000 0.000 1.048 88 K CA 1.202 57.491 56.287 0.004 0.000 0.928 88 K CB -0.384 32.126 32.500 0.017 0.000 0.713 88 K HN 0.323 nan 8.250 nan 0.000 0.442 89 I N 1.531 122.102 120.570 0.002 0.000 2.142 89 I HA -0.288 3.882 4.170 -0.000 0.000 0.240 89 I C 1.751 177.853 176.117 -0.026 0.000 1.078 89 I CA 1.280 62.579 61.300 -0.001 0.000 1.343 89 I CB -0.342 37.663 38.000 0.008 0.000 1.046 89 I HN 0.130 nan 8.210 nan 0.000 0.405 90 D N 0.513 120.880 120.400 -0.056 0.000 2.265 90 D HA -0.186 4.454 4.640 -0.000 0.000 0.208 90 D C 2.250 178.530 176.300 -0.033 0.000 0.977 90 D CA 1.013 54.979 54.000 -0.057 0.000 0.871 90 D CB -0.145 40.610 40.800 -0.075 0.000 0.925 90 D HN 0.487 nan 8.370 nan 0.000 0.485 91 Q N -0.162 119.624 119.800 -0.023 0.000 1.990 91 Q HA -0.093 4.247 4.340 -0.000 0.000 0.200 91 Q C 2.217 178.211 176.000 -0.011 0.000 0.980 91 Q CA 1.517 57.311 55.803 -0.015 0.000 0.832 91 Q CB 0.016 28.748 28.738 -0.010 0.000 0.897 91 Q HN 0.351 nan 8.270 nan 0.000 0.427 92 V N -3.923 115.987 119.914 -0.007 0.000 3.647 92 V HA 0.434 4.554 4.120 -0.000 0.000 0.279 92 V C 0.617 176.710 176.094 -0.001 0.000 1.314 92 V CA 0.671 62.969 62.300 -0.003 0.000 1.125 92 V CB 0.320 32.143 31.823 0.001 0.000 0.907 92 V HN 0.340 nan 8.190 nan 0.000 0.434 93 G N -0.046 108.751 108.800 -0.005 0.000 3.206 93 G HA2 0.525 4.485 3.960 -0.000 0.000 0.146 93 G HA3 0.525 4.485 3.960 -0.000 0.000 0.146 93 G C -1.256 173.636 174.900 -0.014 0.000 1.214 93 G CA 0.216 45.315 45.100 -0.002 0.000 1.297 93 G HN 0.388 nan 8.290 nan 0.000 0.659 94 E N -0.948 119.244 120.200 -0.013 0.000 2.363 94 E HA 0.578 4.928 4.350 -0.000 0.000 0.281 94 E C -1.358 175.207 176.600 -0.059 0.000 0.953 94 E CA -0.804 55.572 56.400 -0.040 0.000 0.778 94 E CB 2.106 31.792 29.700 -0.024 0.000 1.220 94 E HN 0.832 nan 8.360 nan 0.000 0.431 95 A N 2.865 125.583 122.820 -0.169 0.000 2.303 95 A HA 0.708 5.028 4.320 -0.000 0.000 0.320 95 A C -1.148 176.255 177.584 -0.302 0.000 1.192 95 A CA -0.467 51.349 52.037 -0.367 0.000 0.821 95 A CB 1.219 19.717 19.000 -0.836 0.000 1.188 95 A HN 0.291 nan 8.150 nan 0.000 0.492 96 V N 1.708 121.595 119.914 -0.046 0.000 2.962 96 V HA 0.617 4.737 4.120 -0.000 0.000 0.313 96 V C 0.391 176.650 176.094 0.275 0.000 1.099 96 V CA -0.325 62.014 62.300 0.065 0.000 0.971 96 V CB 2.586 34.453 31.823 0.073 0.000 1.028 96 V HN 1.140 nan 8.190 nan 0.000 0.430 97 S N 2.658 118.465 115.700 0.178 0.000 2.585 97 S HA 0.407 4.877 4.470 -0.000 0.000 0.277 97 S C 0.704 175.341 174.600 0.061 0.000 1.241 97 S CA -0.517 57.790 58.200 0.178 0.000 1.041 97 S CB 1.211 64.476 63.200 0.109 0.000 0.987 97 S HN 0.433 nan 8.310 nan 0.000 0.512 98 L N 1.785 123.013 121.223 0.008 0.000 2.263 98 L HA -0.068 4.272 4.340 -0.000 0.000 0.216 98 L C 2.327 179.081 176.870 -0.193 0.000 1.111 98 L CA 1.673 56.447 54.840 -0.110 0.000 0.773 98 L CB -1.393 40.587 42.059 -0.131 0.000 0.906 98 L HN 0.766 nan 8.230 nan 0.000 0.439 99 E N -1.045 119.088 120.200 -0.112 0.000 2.106 99 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 99 E C 2.222 178.757 176.600 -0.109 0.000 0.984 99 E CA 1.018 57.347 56.400 -0.119 0.000 0.806 99 E CB -0.170 29.492 29.700 -0.064 0.000 0.750 99 E HN 0.568 nan 8.360 nan 0.000 0.458 100 Q N 0.166 119.930 119.800 -0.060 0.000 2.020 100 Q HA -0.011 4.329 4.340 -0.000 0.000 0.198 100 Q C 2.381 178.356 176.000 -0.041 0.000 0.974 100 Q CA 1.143 56.925 55.803 -0.035 0.000 0.829 100 Q CB -0.287 28.450 28.738 -0.002 0.000 0.894 100 Q HN 0.291 nan 8.270 nan 0.000 0.433 101 A N 1.503 124.304 122.820 -0.033 0.000 1.903 101 A HA -0.239 4.080 4.320 -0.000 0.000 0.219 101 A C 2.111 179.656 177.584 -0.065 0.000 1.191 101 A CA 1.597 53.642 52.037 0.015 0.000 0.638 101 A CB -0.953 18.092 19.000 0.075 0.000 0.823 101 A HN 0.348 nan 8.150 nan 0.000 0.451 102 I N -0.804 119.553 120.570 -0.356 0.000 2.264 102 I HA -0.280 3.890 4.170 -0.000 0.000 0.248 102 I C 2.593 178.615 176.117 -0.159 0.000 1.111 102 I CA 1.930 62.928 61.300 -0.503 0.000 1.382 102 I CB -0.324 37.294 38.000 -0.636 0.000 1.060 102 I HN 0.598 nan 8.210 nan 0.000 0.418 103 E N 1.131 121.270 120.200 -0.101 0.000 2.107 103 E HA -0.174 4.176 4.350 -0.000 0.000 0.191 103 E C 1.374 177.983 176.600 0.015 0.000 0.982 103 E CA 0.942 57.320 56.400 -0.036 0.000 0.809 103 E CB 0.136 29.815 29.700 -0.036 0.000 0.756 103 E HN 0.453 nan 8.360 nan 0.000 0.459 104 N N 0.976 119.696 118.700 0.034 0.000 2.383 104 N HA -0.044 4.696 4.740 -0.000 0.000 0.192 104 N C -0.131 175.444 175.510 0.108 0.000 1.141 104 N CA 0.381 53.468 53.050 0.061 0.000 0.851 104 N CB 0.475 38.996 38.487 0.056 0.000 0.976 104 N HN 0.089 nan 8.380 nan 0.000 0.465 105 N N -0.198 118.596 118.700 0.156 0.000 2.861 105 N HA 0.069 4.809 4.740 -0.000 0.000 0.203 105 N C -2.312 173.421 175.510 0.372 0.000 1.339 105 N CA -0.809 52.382 53.050 0.236 0.000 1.208 105 N CB 0.590 39.243 38.487 0.277 0.000 1.579 105 N HN -0.145 nan 8.380 nan 0.000 0.583 106 P HA -0.113 nan 4.420 nan 0.000 0.219 106 P C 0.492 178.013 177.300 0.369 0.000 1.146 106 P CA 1.220 64.514 63.100 0.323 0.000 0.808 106 P CB 0.538 32.328 31.700 0.150 0.000 0.779 107 E N -0.337 119.986 120.200 0.205 0.000 2.418 107 E HA 0.147 4.497 4.350 -0.000 0.000 0.197 107 E C 1.287 177.862 176.600 -0.042 0.000 1.026 107 E CA 0.654 57.102 56.400 0.080 0.000 0.862 107 E CB -1.225 28.500 29.700 0.043 0.000 0.799 107 E HN 0.263 nan 8.360 nan 0.000 0.518 108 G N 1.553 110.353 108.800 0.000 0.000 2.372 108 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.290 108 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.290 108 G C 0.035 174.734 174.900 -0.334 0.000 0.965 108 G CA 0.539 45.373 45.100 -0.444 0.000 1.263 108 G HN 0.326 nan 8.290 nan 0.000 0.498 109 S N 0.506 116.124 115.700 -0.137 0.000 2.664 109 S HA 0.706 5.176 4.470 -0.000 0.000 0.304 109 S C 0.337 174.893 174.600 -0.073 0.000 1.099 109 S CA -0.418 57.680 58.200 -0.170 0.000 1.003 109 S CB 1.318 64.445 63.200 -0.122 0.000 1.092 109 S HN 0.977 nan 8.310 nan 0.000 0.525 110 H N -1.412 117.621 119.070 -0.063 0.000 2.604 110 H HA -0.104 4.452 4.556 0.000 0.000 0.324 110 H C -0.888 174.417 175.328 -0.038 0.000 1.068 110 H CA 0.726 56.752 56.048 -0.038 0.000 1.091 110 H CB -1.589 28.166 29.762 -0.013 0.000 1.611 110 H HN 0.558 nan 8.280 nan 0.000 0.387 111 V N 1.665 121.567 119.914 -0.020 0.000 2.808 111 V HA 0.494 4.614 4.120 -0.000 0.000 0.308 111 V C -0.468 175.600 176.094 -0.042 0.000 1.099 111 V CA -0.936 61.347 62.300 -0.027 0.000 0.920 111 V CB 2.746 34.505 31.823 -0.108 0.000 1.014 111 V HN 0.517 nan 8.190 nan 0.000 0.425 112 R N 4.485 124.983 120.500 -0.002 0.000 2.360 112 R HA 0.698 5.038 4.340 -0.000 0.000 0.318 112 R C -1.557 174.746 176.300 0.005 0.000 0.950 112 R CA -0.277 55.822 56.100 -0.002 0.000 0.837 112 R CB 1.713 32.030 30.300 0.027 0.000 1.165 112 R HN 0.508 nan 8.270 nan 0.000 0.458 113 V N 6.454 126.357 119.914 -0.018 0.000 2.488 113 V HA 0.324 4.444 4.120 -0.000 0.000 0.277 113 V C 0.152 176.247 176.094 0.001 0.000 1.046 113 V CA -0.182 62.113 62.300 -0.008 0.000 0.986 113 V CB 0.996 32.802 31.823 -0.028 0.000 0.989 113 V HN 0.629 nan 8.190 nan 0.000 0.475 114 I N 5.966 126.548 120.570 0.019 0.000 2.647 114 I HA 0.674 4.844 4.170 -0.000 0.000 0.295 114 I C -0.038 176.094 176.117 0.024 0.000 1.078 114 I CA -0.537 60.783 61.300 0.033 0.000 1.048 114 I CB 2.118 40.162 38.000 0.074 0.000 1.239 114 I HN 0.813 nan 8.210 nan 0.000 0.421 115 R N 0.000 120.516 120.500 0.026 0.000 2.786 115 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 115 R CA 0.000 56.113 56.100 0.022 0.000 0.921 115 R CB 0.000 30.305 30.300 0.008 0.000 0.687 115 R HN 0.000 nan 8.270 nan 0.000 0.535