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 1vql_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 0.006 0.000 1.055 1 S CA 0.000 58.204 58.200 0.006 0.000 1.107 1 S CB 0.000 63.202 63.200 0.003 0.000 0.593 2 K N 0.863 121.269 120.400 0.011 0.000 2.258 2 K HA 0.428 4.748 4.320 -0.000 0.000 0.264 2 K C 0.944 177.548 176.600 0.006 0.000 1.007 2 K CA -0.202 56.092 56.287 0.011 0.000 0.941 2 K CB 0.775 33.289 32.500 0.024 0.000 0.966 2 K HN 0.338 nan 8.250 nan 0.000 0.480 3 T N 0.214 114.769 114.554 0.003 0.000 3.034 3 T HA -0.037 4.313 4.350 -0.000 0.000 0.248 3 T C 0.487 175.188 174.700 0.003 0.000 1.040 3 T CA 0.133 62.234 62.100 0.001 0.000 1.107 3 T CB 0.014 68.880 68.868 -0.003 0.000 0.932 3 T HN 0.423 nan 8.240 nan 0.000 0.474 4 N N 2.465 121.168 118.700 0.006 0.000 2.416 4 N HA 0.114 4.854 4.740 -0.000 0.000 0.265 4 N C -2.136 173.379 175.510 0.007 0.000 1.195 4 N CA -1.779 51.275 53.050 0.007 0.000 0.943 4 N CB 1.608 40.101 38.487 0.011 0.000 1.115 4 N HN 0.040 nan 8.380 nan 0.000 0.481 5 P HA -0.078 nan 4.420 nan 0.000 0.219 5 P C 0.981 178.282 177.300 0.002 0.000 1.146 5 P CA 1.163 64.265 63.100 0.003 0.000 0.808 5 P CB 0.370 32.071 31.700 0.001 0.000 0.779 6 R N -0.979 119.523 120.500 0.003 0.000 2.062 6 R HA -0.020 4.320 4.340 -0.000 0.000 0.229 6 R C 2.164 178.464 176.300 -0.000 0.000 1.128 6 R CA 0.895 56.996 56.100 0.000 0.000 0.960 6 R CB -1.425 28.877 30.300 0.003 0.000 0.855 6 R HN 0.179 nan 8.270 nan 0.000 0.432 7 L N 0.969 122.197 121.223 0.008 0.000 2.127 7 L HA -0.127 4.213 4.340 -0.000 0.000 0.211 7 L C 2.310 179.185 176.870 0.009 0.000 1.089 7 L CA 1.689 56.536 54.840 0.013 0.000 0.757 7 L CB -0.519 41.560 42.059 0.033 0.000 0.899 7 L HN 0.019 nan 8.230 nan 0.000 0.434 8 S N -1.641 114.063 115.700 0.008 0.000 2.368 8 S HA -0.144 4.326 4.470 -0.000 0.000 0.224 8 S C 2.077 176.674 174.600 -0.004 0.000 1.029 8 S CA 1.463 59.666 58.200 0.005 0.000 0.988 8 S CB -0.239 62.965 63.200 0.005 0.000 0.838 8 S HN 0.635 nan 8.310 nan 0.000 0.462 9 S N 1.330 117.025 115.700 -0.008 0.000 2.387 9 S HA 0.007 4.477 4.470 -0.000 0.000 0.226 9 S C 1.678 176.261 174.600 -0.028 0.000 1.026 9 S CA 0.941 59.131 58.200 -0.016 0.000 0.972 9 S CB -0.416 62.774 63.200 -0.016 0.000 0.814 9 S HN 0.480 nan 8.310 nan 0.000 0.477 10 L N 2.142 123.347 121.223 -0.030 0.000 2.042 10 L HA -0.004 4.336 4.340 -0.000 0.000 0.210 10 L C 1.820 178.659 176.870 -0.052 0.000 1.076 10 L CA 1.653 56.462 54.840 -0.050 0.000 0.749 10 L CB -0.631 41.402 42.059 -0.045 0.000 0.893 10 L HN 0.286 nan 8.230 nan 0.000 0.432 11 I N -0.423 120.130 120.570 -0.028 0.000 2.226 11 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 11 I C 2.581 178.688 176.117 -0.016 0.000 1.100 11 I CA 1.133 62.422 61.300 -0.018 0.000 1.374 11 I CB -0.631 37.367 38.000 -0.003 0.000 1.057 11 I HN 0.397 nan 8.210 nan 0.000 0.413 12 A N 0.673 123.483 122.820 -0.017 0.000 1.858 12 A HA -0.241 4.079 4.320 -0.000 0.000 0.216 12 A C 1.928 179.497 177.584 -0.025 0.000 1.190 12 A CA 2.137 54.165 52.037 -0.014 0.000 0.617 12 A CB -0.672 18.321 19.000 -0.012 0.000 0.827 12 A HN 0.323 nan 8.150 nan 0.000 0.443 13 D N -0.057 120.316 120.400 -0.044 0.000 2.149 13 D HA -0.121 4.519 4.640 -0.000 0.000 0.198 13 D C 1.791 178.035 176.300 -0.094 0.000 0.990 13 D CA 0.853 54.811 54.000 -0.069 0.000 0.839 13 D CB -0.358 40.388 40.800 -0.090 0.000 0.948 13 D HN 0.414 nan 8.370 nan 0.000 0.460 14 L N 0.130 121.297 121.223 -0.093 0.000 2.191 14 L HA -0.138 4.202 4.340 -0.000 0.000 0.212 14 L C 2.119 179.003 176.870 0.024 0.000 1.103 14 L CA 1.097 55.888 54.840 -0.083 0.000 0.769 14 L CB -0.008 42.026 42.059 -0.042 0.000 0.908 14 L HN 0.006 nan 8.230 nan 0.000 0.438 15 K N -1.514 118.896 120.400 0.018 0.000 2.137 15 K HA -0.055 4.265 4.320 -0.000 0.000 0.202 15 K C 2.326 178.949 176.600 0.040 0.000 1.052 15 K CA 0.868 57.180 56.287 0.041 0.000 0.961 15 K CB 0.044 32.559 32.500 0.025 0.000 0.741 15 K HN 0.036 nan 8.250 nan 0.000 0.452 16 S N 0.972 116.681 115.700 0.015 0.000 2.359 16 S HA -0.171 4.298 4.470 -0.000 0.000 0.224 16 S C 2.069 176.690 174.600 0.035 0.000 1.035 16 S CA 1.417 59.626 58.200 0.015 0.000 1.018 16 S CB -0.193 63.004 63.200 -0.006 0.000 0.876 16 S HN 0.388 nan 8.310 nan 0.000 0.448 17 A N 1.173 124.013 122.820 0.033 0.000 1.902 17 A HA 0.151 4.471 4.320 -0.000 0.000 0.217 17 A C 2.409 180.108 177.584 0.193 0.000 1.181 17 A CA 1.901 53.993 52.037 0.092 0.000 0.623 17 A CB -1.281 17.725 19.000 0.010 0.000 0.818 17 A HN 0.694 nan 8.150 nan 0.000 0.443 18 A N -0.231 122.715 122.820 0.211 0.000 1.930 18 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 18 A C 2.226 179.867 177.584 0.096 0.000 1.175 18 A CA 1.507 53.653 52.037 0.182 0.000 0.627 18 A CB -0.386 18.715 19.000 0.167 0.000 0.815 18 A HN 0.560 nan 8.150 nan 0.000 0.443 19 R N -0.589 119.955 120.500 0.073 0.000 2.193 19 R HA 0.065 4.405 4.340 -0.000 0.000 0.213 19 R C 1.904 178.229 176.300 0.042 0.000 1.055 19 R CA 1.282 57.410 56.100 0.046 0.000 0.995 19 R CB -0.056 30.265 30.300 0.035 0.000 0.893 19 R HN 0.464 nan 8.270 nan 0.000 0.459 20 S N -0.499 115.231 115.700 0.051 0.000 2.497 20 S HA 0.158 4.628 4.470 -0.000 0.000 0.221 20 S C 0.628 175.258 174.600 0.051 0.000 1.037 20 S CA -0.116 58.110 58.200 0.043 0.000 0.920 20 S CB 0.655 63.877 63.200 0.037 0.000 0.800 20 S HN 0.076 nan 8.310 nan 0.000 0.505 21 S N 0.238 115.983 115.700 0.075 0.000 2.768 21 S HA 0.566 5.036 4.470 -0.000 0.000 0.300 21 S C 0.741 175.375 174.600 0.056 0.000 1.122 21 S CA -0.651 57.595 58.200 0.077 0.000 0.995 21 S CB 1.029 64.304 63.200 0.125 0.000 1.195 21 S HN 0.344 nan 8.310 nan 0.000 0.547 22 G N 0.324 109.147 108.800 0.037 0.000 3.574 22 G HA2 0.472 4.432 3.960 -0.000 0.000 0.262 22 G HA3 0.472 4.432 3.960 -0.000 0.000 0.262 22 G C 0.165 175.043 174.900 -0.037 0.000 1.231 22 G CA -0.369 44.731 45.100 0.000 0.000 1.608 22 G HN 0.701 nan 8.290 nan 0.000 0.628 23 G N -1.360 107.425 108.800 -0.025 0.000 2.461 23 G HA2 0.559 4.519 3.960 -0.000 0.000 0.323 23 G HA3 0.559 4.519 3.960 -0.000 0.000 0.323 23 G C 0.326 175.166 174.900 -0.100 0.000 1.229 23 G CA 0.192 45.215 45.100 -0.129 0.000 0.941 23 G HN 0.381 nan 8.290 nan 0.000 0.477 24 A N 1.419 124.141 122.820 -0.164 0.000 2.192 24 A HA 0.316 4.636 4.320 -0.000 0.000 0.208 24 A C 2.249 179.759 177.584 -0.124 0.000 1.220 24 A CA 1.243 53.218 52.037 -0.103 0.000 0.900 24 A CB -0.222 18.721 19.000 -0.095 0.000 0.937 24 A HN 1.238 nan 8.150 nan 0.000 0.487 25 V N -3.054 116.699 119.914 -0.268 0.000 2.270 25 V HA -0.258 3.862 4.120 -0.000 0.000 0.245 25 V C 2.169 178.228 176.094 -0.058 0.000 1.043 25 V CA 1.642 63.776 62.300 -0.278 0.000 1.014 25 V CB -1.834 29.645 31.823 -0.574 0.000 0.645 25 V HN 0.683 nan 8.190 nan 0.000 0.447 26 W N 1.503 122.792 121.300 -0.018 0.000 2.304 26 W HA -0.091 4.568 4.660 -0.000 0.000 0.315 26 W C 2.735 179.241 176.519 -0.021 0.000 1.233 26 W CA 0.747 58.081 57.345 -0.017 0.000 1.261 26 W CB -0.892 28.561 29.460 -0.010 0.000 1.150 26 W HN 0.401 nan 8.180 nan 0.000 0.494 27 G N -0.482 108.446 108.800 0.213 0.000 2.422 27 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.218 27 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.218 27 G C 0.860 175.800 174.900 0.067 0.000 1.140 27 G CA 1.437 46.603 45.100 0.111 0.000 0.775 27 G HN 0.252 nan 8.290 nan 0.000 0.545 28 D N -0.191 120.238 120.400 0.049 0.000 2.084 28 D HA -0.092 4.547 4.640 -0.000 0.000 0.196 28 D C 2.610 178.926 176.300 0.027 0.000 0.985 28 D CA 0.842 54.852 54.000 0.016 0.000 0.826 28 D CB -0.056 40.734 40.800 -0.018 0.000 0.978 28 D HN 0.084 nan 8.370 nan 0.000 0.456 29 V N 0.595 120.550 119.914 0.068 0.000 2.407 29 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 29 V C 2.412 178.520 176.094 0.023 0.000 1.055 29 V CA 1.686 64.023 62.300 0.061 0.000 1.049 29 V CB -0.725 31.197 31.823 0.166 0.000 0.662 29 V HN 0.334 nan 8.190 nan 0.000 0.455 30 A N -0.553 122.298 122.820 0.052 0.000 1.933 30 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 30 A C 2.178 179.764 177.584 0.003 0.000 1.175 30 A CA 1.853 53.904 52.037 0.023 0.000 0.628 30 A CB -0.418 18.608 19.000 0.043 0.000 0.814 30 A HN 0.613 nan 8.150 nan 0.000 0.444 31 E N -1.070 119.135 120.200 0.008 0.000 2.106 31 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 31 E C 2.281 178.875 176.600 -0.009 0.000 0.984 31 E CA 1.105 57.507 56.400 0.004 0.000 0.806 31 E CB -0.073 29.631 29.700 0.006 0.000 0.750 31 E HN 0.436 nan 8.360 nan 0.000 0.458 32 R N 1.191 121.669 120.500 -0.036 0.000 2.115 32 R HA -0.041 4.299 4.340 -0.000 0.000 0.226 32 R C 1.914 178.109 176.300 -0.176 0.000 1.100 32 R CA 1.094 57.151 56.100 -0.072 0.000 0.980 32 R CB -0.505 29.742 30.300 -0.088 0.000 0.875 32 R HN 0.171 nan 8.270 nan 0.000 0.445 33 L N 0.093 121.186 121.223 -0.217 0.000 2.217 33 L HA -0.022 4.318 4.340 -0.000 0.000 0.211 33 L C 1.983 178.867 176.870 0.023 0.000 1.107 33 L CA 1.281 55.926 54.840 -0.324 0.000 0.783 33 L CB -0.360 41.592 42.059 -0.179 0.000 0.919 33 L HN 0.289 nan 8.230 nan 0.000 0.442 34 E N 0.055 120.277 120.200 0.035 0.000 2.274 34 E HA -0.075 4.275 4.350 -0.000 0.000 0.194 34 E C 0.612 177.281 176.600 0.114 0.000 0.996 34 E CA 0.425 56.869 56.400 0.072 0.000 0.840 34 E CB 0.253 29.975 29.700 0.037 0.000 0.772 34 E HN 0.390 nan 8.360 nan 0.000 0.491 35 K N 1.167 121.651 120.400 0.141 0.000 2.187 35 K HA 0.105 4.425 4.320 -0.000 0.000 0.247 35 K C -2.471 174.243 176.600 0.190 0.000 1.019 35 K CA -1.613 54.760 56.287 0.144 0.000 0.893 35 K CB -0.030 32.546 32.500 0.127 0.000 1.025 35 K HN -0.175 nan 8.250 nan 0.000 0.500 36 P HA 0.009 nan 4.420 nan 0.000 0.266 36 P C 0.053 177.217 177.300 -0.226 0.000 1.195 36 P CA 0.247 63.320 63.100 -0.046 0.000 0.768 36 P CB 0.506 32.190 31.700 -0.028 0.000 0.838 37 R N 2.740 122.985 120.500 -0.424 0.000 2.119 37 R HA -0.258 4.082 4.340 -0.000 0.000 0.246 37 R C 2.224 178.315 176.300 -0.347 0.000 1.146 37 R CA 2.062 57.757 56.100 -0.674 0.000 0.962 37 R CB -0.430 29.657 30.300 -0.355 0.000 0.863 37 R HN 0.575 nan 8.270 nan 0.000 0.442 38 R N 0.277 120.680 120.500 -0.162 0.000 2.200 38 R HA -0.086 4.254 4.340 -0.000 0.000 0.234 38 R C 1.781 178.071 176.300 -0.016 0.000 1.127 38 R CA 1.847 57.906 56.100 -0.069 0.000 0.989 38 R CB -0.657 29.618 30.300 -0.042 0.000 0.869 38 R HN 0.251 nan 8.270 nan 0.000 0.459 39 T N -2.705 111.858 114.554 0.016 0.000 3.065 39 T HA 0.037 4.387 4.350 -0.000 0.000 0.252 39 T C 0.577 175.382 174.700 0.175 0.000 1.099 39 T CA -0.245 61.908 62.100 0.088 0.000 1.063 39 T CB -0.398 68.529 68.868 0.099 0.000 0.948 39 T HN 0.359 nan 8.240 nan 0.000 0.506 40 H N 1.426 120.492 119.070 -0.007 0.000 2.852 40 H HA 0.450 5.006 4.556 -0.000 0.000 0.362 40 H C 0.736 176.057 175.328 -0.013 0.000 1.122 40 H CA -0.486 55.556 56.048 -0.011 0.000 1.419 40 H CB 0.518 30.271 29.762 -0.015 0.000 1.401 40 H HN 0.446 nan 8.280 nan 0.000 0.609 41 A N 2.338 125.211 122.820 0.088 0.000 2.462 41 A HA 0.095 4.415 4.320 -0.000 0.000 0.243 41 A C 0.008 177.610 177.584 0.031 0.000 1.076 41 A CA -0.188 51.871 52.037 0.038 0.000 0.773 41 A CB 0.131 19.133 19.000 0.003 0.000 1.010 41 A HN 0.820 nan 8.150 nan 0.000 0.493 42 E N 1.607 121.821 120.200 0.023 0.000 2.580 42 E HA 0.407 4.757 4.350 -0.000 0.000 0.248 42 E C -1.412 175.198 176.600 0.016 0.000 1.018 42 E CA -0.353 56.056 56.400 0.015 0.000 0.775 42 E CB 1.547 31.258 29.700 0.018 0.000 1.378 42 E HN 0.442 nan 8.360 nan 0.000 0.401 43 V N 1.454 121.374 119.914 0.011 0.000 2.513 43 V HA 0.389 4.509 4.120 -0.000 0.000 0.299 43 V C 0.296 176.408 176.094 0.029 0.000 1.035 43 V CA -1.154 61.160 62.300 0.024 0.000 0.889 43 V CB 1.598 33.439 31.823 0.030 0.000 0.988 43 V HN 0.492 nan 8.190 nan 0.000 0.440 44 N N 2.108 120.828 118.700 0.034 0.000 2.463 44 N HA 0.449 5.189 4.740 -0.000 0.000 0.270 44 N C 1.096 176.629 175.510 0.039 0.000 1.205 44 N CA -0.581 52.490 53.050 0.035 0.000 0.974 44 N CB 2.117 40.620 38.487 0.027 0.000 1.197 44 N HN 0.568 nan 8.380 nan 0.000 0.504 45 L N 0.561 121.808 121.223 0.040 0.000 2.131 45 L HA -0.094 4.246 4.340 -0.000 0.000 0.210 45 L C 2.354 179.233 176.870 0.015 0.000 1.092 45 L CA 1.218 56.080 54.840 0.038 0.000 0.759 45 L CB -0.759 41.322 42.059 0.037 0.000 0.903 45 L HN 0.687 nan 8.230 nan 0.000 0.435 46 G N -0.176 108.626 108.800 0.004 0.000 2.485 46 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.221 46 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.221 46 G C 1.817 176.689 174.900 -0.046 0.000 1.115 46 G CA 0.704 45.792 45.100 -0.021 0.000 0.751 46 G HN 0.307 nan 8.290 nan 0.000 0.567 47 R N -0.291 120.202 120.500 -0.012 0.000 2.127 47 R HA 0.197 4.537 4.340 -0.000 0.000 0.217 47 R C 2.478 178.783 176.300 0.008 0.000 1.074 47 R CA 0.346 56.444 56.100 -0.004 0.000 0.991 47 R CB -0.165 30.185 30.300 0.084 0.000 0.895 47 R HN 0.415 nan 8.270 nan 0.000 0.450 48 I N 0.804 121.393 120.570 0.032 0.000 2.252 48 I HA -0.224 3.945 4.170 -0.000 0.000 0.245 48 I C 2.292 178.415 176.117 0.010 0.000 1.102 48 I CA 1.247 62.578 61.300 0.052 0.000 1.385 48 I CB -0.311 37.726 38.000 0.063 0.000 1.064 48 I HN 0.190 nan 8.210 nan 0.000 0.414 49 E N 1.571 121.758 120.200 -0.023 0.000 2.118 49 E HA -0.270 4.080 4.350 -0.000 0.000 0.195 49 E C 2.228 178.765 176.600 -0.104 0.000 0.992 49 E CA 1.523 57.896 56.400 -0.045 0.000 0.804 49 E CB -0.204 29.469 29.700 -0.045 0.000 0.741 49 E HN 0.272 nan 8.360 nan 0.000 0.458 50 R N -1.561 118.806 120.500 -0.221 0.000 2.119 50 R HA -0.033 4.307 4.340 -0.000 0.000 0.222 50 R C 1.068 177.084 176.300 -0.474 0.000 1.088 50 R CA 1.173 57.010 56.100 -0.437 0.000 0.984 50 R CB 0.013 29.865 30.300 -0.746 0.000 0.884 50 R HN 0.345 nan 8.270 nan 0.000 0.447 51 Y N -1.188 119.120 120.300 0.013 0.000 2.500 51 Y HA 0.434 4.984 4.550 -0.000 0.000 0.246 51 Y C 0.448 176.356 175.900 0.014 0.000 1.146 51 Y CA -0.626 57.481 58.100 0.012 0.000 1.230 51 Y CB 0.964 39.430 38.460 0.009 0.000 1.214 51 Y HN 0.036 nan 8.280 nan 0.000 0.526 52 A N 1.511 124.403 122.820 0.120 0.000 2.279 52 A HA 0.640 4.960 4.320 -0.000 0.000 0.303 52 A C -0.298 177.324 177.584 0.063 0.000 1.108 52 A CA -0.405 51.685 52.037 0.089 0.000 0.830 52 A CB 0.604 19.647 19.000 0.072 0.000 1.106 52 A HN 0.369 nan 8.150 nan 0.000 0.493 53 Q N 0.556 120.389 119.800 0.056 0.000 2.379 53 Q HA 0.527 4.867 4.340 -0.000 0.000 0.278 53 Q C -1.131 174.891 176.000 0.038 0.000 1.068 53 Q CA -0.746 55.083 55.803 0.043 0.000 0.816 53 Q CB 1.360 30.125 28.738 0.044 0.000 1.387 53 Q HN 0.687 nan 8.270 nan 0.000 0.413 54 E N 1.262 121.478 120.200 0.027 0.000 2.436 54 E HA -0.087 4.263 4.350 -0.000 0.000 0.262 54 E C -0.408 176.203 176.600 0.020 0.000 1.063 54 E CA 0.740 57.153 56.400 0.022 0.000 0.944 54 E CB 0.286 29.994 29.700 0.013 0.000 0.950 54 E HN 0.727 nan 8.360 nan 0.000 0.444 55 D N 0.607 121.016 120.400 0.016 0.000 2.978 55 D HA -0.219 4.421 4.640 -0.000 0.000 0.205 55 D C -0.210 176.103 176.300 0.021 0.000 1.093 55 D CA 1.326 55.329 54.000 0.004 0.000 1.006 55 D CB -0.617 40.170 40.800 -0.021 0.000 1.116 55 D HN 0.555 nan 8.370 nan 0.000 0.419 56 E N 0.945 121.172 120.200 0.045 0.000 2.141 56 E HA 0.251 4.601 4.350 -0.000 0.000 0.259 56 E C -0.782 175.861 176.600 0.072 0.000 0.883 56 E CA -0.264 56.178 56.400 0.071 0.000 0.744 56 E CB 0.757 30.498 29.700 0.068 0.000 1.150 56 E HN -0.157 nan 8.360 nan 0.000 0.420 57 T N 3.079 117.683 114.554 0.085 0.000 2.831 57 T HA 0.013 4.363 4.350 -0.000 0.000 0.291 57 T C 0.158 174.913 174.700 0.092 0.000 0.981 57 T CA -0.062 62.096 62.100 0.097 0.000 1.174 57 T CB 0.415 69.359 68.868 0.127 0.000 0.929 57 T HN 0.205 nan 8.240 nan 0.000 0.532 58 V N 5.449 125.422 119.914 0.099 0.000 2.488 58 V HA 0.205 4.325 4.120 -0.000 0.000 0.277 58 V C 0.315 176.475 176.094 0.110 0.000 1.046 58 V CA -0.354 62.002 62.300 0.093 0.000 0.986 58 V CB 1.312 33.194 31.823 0.097 0.000 0.989 58 V HN 0.640 nan 8.190 nan 0.000 0.475 59 V N 6.318 126.286 119.914 0.090 0.000 2.378 59 V HA 0.362 4.482 4.120 -0.000 0.000 0.288 59 V C -0.186 175.947 176.094 0.064 0.000 1.016 59 V CA -0.514 61.852 62.300 0.111 0.000 0.840 59 V CB 1.889 33.794 31.823 0.137 0.000 0.994 59 V HN 0.588 nan 8.190 nan 0.000 0.431 60 V N 8.268 128.204 119.914 0.037 0.000 2.311 60 V HA 0.324 4.444 4.120 -0.000 0.000 0.275 60 V C -1.647 174.426 176.094 -0.036 0.000 1.022 60 V CA -1.467 60.825 62.300 -0.012 0.000 0.830 60 V CB 1.915 33.703 31.823 -0.059 0.000 1.012 60 V HN 0.756 nan 8.190 nan 0.000 0.452 61 P HA 0.232 nan 4.420 nan 0.000 0.237 61 P C 0.425 177.655 177.300 -0.117 0.000 1.723 61 P CA 0.642 63.699 63.100 -0.072 0.000 0.882 61 P CB 0.489 32.149 31.700 -0.067 0.000 1.810 62 G N -0.223 108.522 108.800 -0.091 0.000 2.619 62 G HA2 0.257 4.217 3.960 -0.000 0.000 0.146 62 G HA3 0.257 4.217 3.960 -0.000 0.000 0.146 62 G C -1.655 173.183 174.900 -0.102 0.000 1.192 62 G CA -0.436 44.631 45.100 -0.055 0.000 1.063 62 G HN 0.195 nan 8.290 nan 0.000 0.538 63 K N -0.124 120.224 120.400 -0.087 0.000 2.318 63 K HA 0.695 5.015 4.320 -0.000 0.000 0.249 63 K C -1.308 175.209 176.600 -0.137 0.000 0.942 63 K CA -0.568 55.630 56.287 -0.150 0.000 0.808 63 K CB 2.441 34.899 32.500 -0.072 0.000 1.189 63 K HN 0.254 nan 8.250 nan 0.000 0.428 64 V N 5.263 125.055 119.914 -0.203 0.000 2.427 64 V HA 0.381 4.501 4.120 -0.000 0.000 0.286 64 V C -0.087 176.025 176.094 0.030 0.000 1.034 64 V CA -0.764 61.495 62.300 -0.067 0.000 0.893 64 V CB 1.142 32.949 31.823 -0.027 0.000 0.982 64 V HN 0.664 nan 8.190 nan 0.000 0.452 65 L N 3.061 124.309 121.223 0.041 0.000 2.332 65 L HA 0.595 4.935 4.340 -0.000 0.000 0.269 65 L C 1.489 178.395 176.870 0.060 0.000 1.016 65 L CA -0.546 54.325 54.840 0.051 0.000 0.809 65 L CB 1.398 43.476 42.059 0.032 0.000 1.280 65 L HN 0.726 nan 8.230 nan 0.000 0.447 66 G N 0.036 108.868 108.800 0.053 0.000 3.124 66 G HA2 0.005 3.965 3.960 -0.000 0.000 0.212 66 G HA3 0.005 3.965 3.960 -0.000 0.000 0.212 66 G C 0.476 175.396 174.900 0.032 0.000 1.181 66 G CA -0.058 45.070 45.100 0.046 0.000 0.803 66 G HN 0.449 nan 8.290 nan 0.000 0.529 67 S N -0.093 115.624 115.700 0.028 0.000 2.580 67 S HA 0.594 5.064 4.470 -0.000 0.000 0.274 67 S C 0.846 175.456 174.600 0.016 0.000 1.329 67 S CA 0.553 58.765 58.200 0.020 0.000 1.036 67 S CB 1.007 64.217 63.200 0.017 0.000 0.919 67 S HN 1.258 nan 8.310 nan 0.000 0.515 68 G N 0.771 109.577 108.800 0.010 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 -1.215 173.688 174.900 0.004 0.000 1.345 68 G CA -0.537 44.565 45.100 0.004 0.000 0.871 68 G HN 0.944 nan 8.290 nan 0.000 0.540 69 V N 0.311 120.224 119.914 -0.002 0.000 2.531 69 V HA 0.667 4.787 4.120 -0.000 0.000 0.301 69 V C -0.128 175.964 176.094 -0.003 0.000 1.034 69 V CA -0.549 61.750 62.300 -0.001 0.000 0.865 69 V CB 1.479 33.299 31.823 -0.005 0.000 0.995 69 V HN 1.107 nan 8.190 nan 0.000 0.424 70 L N 4.547 125.772 121.223 0.004 0.000 2.313 70 L HA 0.530 4.870 4.340 -0.000 0.000 0.283 70 L C 0.560 177.432 176.870 0.002 0.000 1.013 70 L CA 0.773 55.616 54.840 0.005 0.000 0.816 70 L CB 1.651 43.720 42.059 0.018 0.000 1.236 70 L HN 0.739 nan 8.230 nan 0.000 0.419 71 Q N 2.507 122.306 119.800 -0.001 0.000 2.477 71 Q HA 0.227 4.567 4.340 -0.000 0.000 0.252 71 Q C -0.172 175.829 176.000 0.001 0.000 0.869 71 Q CA -0.124 55.678 55.803 -0.002 0.000 0.969 71 Q CB 0.562 29.297 28.738 -0.005 0.000 1.144 71 Q HN 0.561 nan 8.270 nan 0.000 0.577 72 K N 2.255 122.656 120.400 0.003 0.000 2.485 72 K HA -0.048 4.272 4.320 -0.000 0.000 0.277 72 K C -0.354 176.252 176.600 0.011 0.000 0.990 72 K CA 0.230 56.521 56.287 0.007 0.000 0.994 72 K CB 0.250 32.756 32.500 0.010 0.000 0.906 72 K HN -0.029 nan 8.250 nan 0.000 0.488 73 D N 3.246 123.652 120.400 0.010 0.000 2.483 73 D HA 0.141 4.781 4.640 -0.000 0.000 0.220 73 D C -0.788 175.522 176.300 0.017 0.000 1.173 73 D CA -0.523 53.483 54.000 0.010 0.000 0.964 73 D CB 0.058 40.862 40.800 0.006 0.000 1.046 73 D HN 0.252 nan 8.370 nan 0.000 0.517 74 V N 0.442 120.371 119.914 0.025 0.000 2.960 74 V HA 0.661 4.781 4.120 -0.000 0.000 0.315 74 V C 0.297 176.418 176.094 0.043 0.000 1.087 74 V CA -0.917 61.405 62.300 0.037 0.000 0.982 74 V CB 1.810 33.661 31.823 0.048 0.000 1.039 74 V HN 0.230 nan 8.190 nan 0.000 0.437 75 T N 2.661 117.248 114.554 0.055 0.000 2.762 75 T HA 0.504 4.854 4.350 -0.000 0.000 0.303 75 T C -0.193 174.570 174.700 0.105 0.000 0.977 75 T CA -0.115 62.025 62.100 0.066 0.000 0.961 75 T CB 0.712 69.619 68.868 0.065 0.000 0.944 75 T HN 0.627 nan 8.240 nan 0.000 0.481 76 V N 3.326 123.320 119.914 0.133 0.000 2.432 76 V HA 0.651 4.771 4.120 -0.000 0.000 0.275 76 V C 0.386 176.667 176.094 0.312 0.000 1.043 76 V CA -0.856 61.572 62.300 0.213 0.000 0.925 76 V CB 1.034 33.020 31.823 0.272 0.000 0.985 76 V HN 0.964 nan 8.190 nan 0.000 0.466 77 A N 4.573 127.545 122.820 0.253 0.000 2.267 77 A HA 0.914 5.234 4.320 -0.000 0.000 0.315 77 A C -0.010 177.648 177.584 0.123 0.000 1.297 77 A CA -0.097 52.093 52.037 0.255 0.000 0.865 77 A CB 0.943 20.069 19.000 0.210 0.000 1.165 77 A HN 1.253 nan 8.150 nan 0.000 0.513 78 A N 1.819 124.632 122.820 -0.011 0.000 2.532 78 A HA 0.663 4.983 4.320 -0.000 0.000 0.290 78 A C 0.763 178.181 177.584 -0.276 0.000 1.143 78 A CA -0.226 51.614 52.037 -0.328 0.000 0.728 78 A CB 0.392 18.905 19.000 -0.812 0.000 1.317 78 A HN 1.038 nan 8.150 nan 0.000 0.414 79 V N 0.064 119.842 119.914 -0.226 0.000 2.407 79 V HA 0.014 4.134 4.120 -0.000 0.000 0.248 79 V C 0.669 176.685 176.094 -0.129 0.000 1.055 79 V CA 2.576 64.801 62.300 -0.126 0.000 1.049 79 V CB -0.792 30.983 31.823 -0.081 0.000 0.662 79 V HN 0.926 nan 8.190 nan 0.000 0.455 80 D N -2.829 117.397 120.400 -0.291 0.000 2.683 80 D HA 0.435 5.075 4.640 -0.000 0.000 0.246 80 D C -1.699 174.350 176.300 -0.418 0.000 1.238 80 D CA -0.575 53.316 54.000 -0.181 0.000 0.759 80 D CB 1.401 42.183 40.800 -0.029 0.000 1.349 80 D HN -0.072 nan 8.370 nan 0.000 0.426 81 F N 0.516 120.476 119.950 0.018 0.000 2.576 81 F HA 0.514 5.041 4.527 -0.000 0.000 0.313 81 F C 0.872 176.682 175.800 0.015 0.000 1.078 81 F CA -0.884 57.127 58.000 0.018 0.000 0.921 81 F CB 1.872 40.882 39.000 0.016 0.000 1.232 81 F HN 0.216 nan 8.300 nan 0.000 0.459 82 S N 0.223 116.037 115.700 0.190 0.000 2.608 82 S HA 0.396 4.866 4.470 -0.000 0.000 0.261 82 S C 1.241 175.910 174.600 0.116 0.000 1.314 82 S CA -0.205 58.064 58.200 0.116 0.000 0.992 82 S CB 1.056 64.303 63.200 0.078 0.000 0.935 82 S HN 0.939 nan 8.310 nan 0.000 0.564 83 G N 0.555 109.398 108.800 0.072 0.000 2.446 83 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.217 83 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.217 83 G C 1.279 176.202 174.900 0.040 0.000 1.168 83 G CA 1.302 46.431 45.100 0.048 0.000 0.771 83 G HN 0.730 nan 8.290 nan 0.000 0.551 84 T N 1.500 116.078 114.554 0.041 0.000 2.746 84 T HA 0.040 4.390 4.350 -0.000 0.000 0.267 84 T C 2.809 177.535 174.700 0.043 0.000 1.039 84 T CA 1.526 63.646 62.100 0.033 0.000 1.142 84 T CB -0.376 68.510 68.868 0.031 0.000 0.866 84 T HN 0.391 nan 8.240 nan 0.000 0.444 85 A N 1.541 124.407 122.820 0.075 0.000 1.851 85 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 85 A C 2.159 179.792 177.584 0.081 0.000 1.195 85 A CA 2.091 54.193 52.037 0.109 0.000 0.622 85 A CB -0.792 18.319 19.000 0.184 0.000 0.831 85 A HN 0.622 nan 8.150 nan 0.000 0.444 86 E N -1.056 119.177 120.200 0.055 0.000 2.267 86 E HA -0.155 4.195 4.350 -0.000 0.000 0.197 86 E C 1.786 178.331 176.600 -0.092 0.000 0.998 86 E CA 1.560 57.886 56.400 -0.122 0.000 0.830 86 E CB -0.131 29.469 29.700 -0.167 0.000 0.751 86 E HN 0.578 nan 8.360 nan 0.000 0.491 87 T N 0.378 114.913 114.554 -0.032 0.000 2.770 87 T HA -0.048 4.302 4.350 -0.000 0.000 0.258 87 T C 1.612 176.300 174.700 -0.021 0.000 1.039 87 T CA 1.133 63.217 62.100 -0.028 0.000 1.143 87 T CB -0.035 68.827 68.868 -0.010 0.000 0.866 87 T HN 0.141 nan 8.240 nan 0.000 0.428 88 K N 0.769 121.167 120.400 -0.003 0.000 2.032 88 K HA -0.030 4.290 4.320 -0.000 0.000 0.209 88 K C 2.238 178.836 176.600 -0.003 0.000 1.048 88 K CA 1.290 57.578 56.287 0.002 0.000 0.927 88 K CB -0.423 32.087 32.500 0.015 0.000 0.712 88 K HN 0.315 nan 8.250 nan 0.000 0.441 89 I N 1.560 122.129 120.570 -0.003 0.000 2.127 89 I HA -0.293 3.877 4.170 -0.000 0.000 0.241 89 I C 1.779 177.877 176.117 -0.033 0.000 1.075 89 I CA 1.280 62.576 61.300 -0.007 0.000 1.334 89 I CB -0.363 37.635 38.000 -0.002 0.000 1.040 89 I HN 0.139 nan 8.210 nan 0.000 0.405 90 D N 0.466 120.830 120.400 -0.061 0.000 2.265 90 D HA -0.177 4.463 4.640 -0.000 0.000 0.208 90 D C 2.255 178.533 176.300 -0.036 0.000 0.977 90 D CA 0.985 54.948 54.000 -0.062 0.000 0.871 90 D CB -0.092 40.661 40.800 -0.079 0.000 0.925 90 D HN 0.495 nan 8.370 nan 0.000 0.485 91 Q N -0.281 119.503 119.800 -0.026 0.000 2.020 91 Q HA -0.071 4.269 4.340 -0.000 0.000 0.198 91 Q C 2.240 178.233 176.000 -0.012 0.000 0.974 91 Q CA 1.366 57.159 55.803 -0.017 0.000 0.829 91 Q CB 0.106 28.837 28.738 -0.012 0.000 0.894 91 Q HN 0.337 nan 8.270 nan 0.000 0.433 92 V N -3.931 115.978 119.914 -0.009 0.000 3.650 92 V HA 0.421 4.541 4.120 -0.000 0.000 0.271 92 V C 0.667 176.759 176.094 -0.003 0.000 1.281 92 V CA 0.721 63.019 62.300 -0.004 0.000 1.120 92 V CB 0.366 32.189 31.823 -0.001 0.000 0.856 92 V HN 0.314 nan 8.190 nan 0.000 0.443 93 G N -0.021 108.775 108.800 -0.007 0.000 3.159 93 G HA2 0.542 4.502 3.960 -0.000 0.000 0.150 93 G HA3 0.542 4.502 3.960 -0.000 0.000 0.150 93 G C -1.283 173.608 174.900 -0.016 0.000 1.193 93 G CA 0.184 45.282 45.100 -0.004 0.000 1.177 93 G HN 0.382 nan 8.290 nan 0.000 0.635 94 E N -0.845 119.345 120.200 -0.016 0.000 2.335 94 E HA 0.580 4.930 4.350 -0.000 0.000 0.280 94 E C -1.224 175.337 176.600 -0.066 0.000 0.918 94 E CA -0.844 55.530 56.400 -0.043 0.000 0.765 94 E CB 2.084 31.769 29.700 -0.026 0.000 1.218 94 E HN 0.786 nan 8.360 nan 0.000 0.425 95 A N 3.066 125.781 122.820 -0.176 0.000 2.288 95 A HA 0.691 5.011 4.320 -0.000 0.000 0.320 95 A C -1.046 176.357 177.584 -0.301 0.000 1.217 95 A CA -0.452 51.356 52.037 -0.381 0.000 0.840 95 A CB 1.122 19.627 19.000 -0.826 0.000 1.179 95 A HN 0.311 nan 8.150 nan 0.000 0.504 96 V N 1.729 121.607 119.914 -0.061 0.000 3.040 96 V HA 0.604 4.724 4.120 -0.000 0.000 0.312 96 V C 0.430 176.689 176.094 0.274 0.000 1.115 96 V CA -0.321 62.018 62.300 0.064 0.000 0.998 96 V CB 2.543 34.410 31.823 0.074 0.000 1.042 96 V HN 1.139 nan 8.190 nan 0.000 0.433 97 S N 2.443 118.251 115.700 0.179 0.000 2.586 97 S HA 0.405 4.875 4.470 -0.000 0.000 0.274 97 S C 0.726 175.366 174.600 0.067 0.000 1.281 97 S CA -0.466 57.841 58.200 0.177 0.000 1.035 97 S CB 1.189 64.452 63.200 0.105 0.000 0.962 97 S HN 0.446 nan 8.310 nan 0.000 0.512 98 L N 1.786 123.018 121.223 0.015 0.000 2.127 98 L HA -0.050 4.290 4.340 -0.000 0.000 0.211 98 L C 2.406 179.163 176.870 -0.188 0.000 1.089 98 L CA 1.752 56.534 54.840 -0.096 0.000 0.757 98 L CB -1.269 40.723 42.059 -0.112 0.000 0.899 98 L HN 0.784 nan 8.230 nan 0.000 0.434 99 E N -1.042 119.090 120.200 -0.113 0.000 2.110 99 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 99 E C 2.220 178.752 176.600 -0.112 0.000 0.988 99 E CA 1.110 57.436 56.400 -0.123 0.000 0.804 99 E CB -0.176 29.484 29.700 -0.067 0.000 0.745 99 E HN 0.563 nan 8.360 nan 0.000 0.458 100 Q N 0.129 119.893 119.800 -0.061 0.000 2.020 100 Q HA -0.036 4.304 4.340 -0.000 0.000 0.198 100 Q C 2.380 178.353 176.000 -0.044 0.000 0.974 100 Q CA 1.183 56.965 55.803 -0.036 0.000 0.829 100 Q CB -0.294 28.444 28.738 -0.001 0.000 0.894 100 Q HN 0.299 nan 8.270 nan 0.000 0.433 101 A N 1.473 124.272 122.820 -0.036 0.000 1.903 101 A HA -0.238 4.082 4.320 -0.000 0.000 0.219 101 A C 2.100 179.635 177.584 -0.083 0.000 1.191 101 A CA 1.616 53.659 52.037 0.009 0.000 0.638 101 A CB -0.954 18.090 19.000 0.073 0.000 0.823 101 A HN 0.355 nan 8.150 nan 0.000 0.451 102 I N -0.893 119.446 120.570 -0.385 0.000 2.335 102 I HA -0.257 3.913 4.170 -0.000 0.000 0.251 102 I C 2.552 178.558 176.117 -0.184 0.000 1.129 102 I CA 1.840 62.810 61.300 -0.550 0.000 1.402 102 I CB -0.300 37.291 38.000 -0.682 0.000 1.069 102 I HN 0.564 nan 8.210 nan 0.000 0.424 103 E N 1.011 121.144 120.200 -0.112 0.000 2.112 103 E HA -0.138 4.212 4.350 -0.000 0.000 0.190 103 E C 1.233 177.840 176.600 0.010 0.000 0.979 103 E CA 0.708 57.082 56.400 -0.043 0.000 0.814 103 E CB 0.210 29.886 29.700 -0.040 0.000 0.762 103 E HN 0.448 nan 8.360 nan 0.000 0.460 104 N N 1.090 119.808 118.700 0.031 0.000 2.314 104 N HA -0.027 4.713 4.740 -0.000 0.000 0.200 104 N C -0.230 175.344 175.510 0.107 0.000 1.135 104 N CA 0.315 53.400 53.050 0.060 0.000 0.835 104 N CB 0.589 39.109 38.487 0.055 0.000 0.989 104 N HN 0.061 nan 8.380 nan 0.000 0.478 105 N N -0.110 118.682 118.700 0.153 0.000 2.861 105 N HA 0.054 4.794 4.740 -0.000 0.000 0.203 105 N C -2.308 173.425 175.510 0.372 0.000 1.339 105 N CA -0.739 52.453 53.050 0.236 0.000 1.208 105 N CB 0.569 39.226 38.487 0.282 0.000 1.579 105 N HN -0.141 nan 8.380 nan 0.000 0.583 106 P HA -0.124 nan 4.420 nan 0.000 0.218 106 P C 0.551 178.081 177.300 0.384 0.000 1.148 106 P CA 1.273 64.558 63.100 0.309 0.000 0.822 106 P CB 0.532 32.318 31.700 0.143 0.000 0.784 107 E N -0.305 120.025 120.200 0.217 0.000 2.338 107 E HA 0.118 4.468 4.350 -0.000 0.000 0.197 107 E C 1.311 177.900 176.600 -0.017 0.000 1.007 107 E CA 0.785 57.244 56.400 0.097 0.000 0.849 107 E CB -1.237 28.496 29.700 0.055 0.000 0.774 107 E HN 0.294 nan 8.360 nan 0.000 0.506 108 G N 1.447 110.265 108.800 0.031 0.000 2.370 108 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.293 108 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.293 108 G C 0.045 174.753 174.900 -0.320 0.000 0.992 108 G CA 0.498 45.348 45.100 -0.416 0.000 1.247 108 G HN 0.352 nan 8.290 nan 0.000 0.505 109 S N 0.408 116.034 115.700 -0.123 0.000 2.664 109 S HA 0.706 5.176 4.470 -0.000 0.000 0.304 109 S C 0.367 174.934 174.600 -0.055 0.000 1.099 109 S CA -0.345 57.767 58.200 -0.147 0.000 1.003 109 S CB 1.287 64.440 63.200 -0.078 0.000 1.092 109 S HN 1.015 nan 8.310 nan 0.000 0.525 110 H N -1.364 117.669 119.070 -0.062 0.000 2.499 110 H HA -0.102 4.454 4.556 0.000 0.000 0.321 110 H C -0.927 174.378 175.328 -0.039 0.000 1.026 110 H CA 0.736 56.762 56.048 -0.038 0.000 1.077 110 H CB -1.586 28.168 29.762 -0.013 0.000 1.612 110 H HN 0.545 nan 8.280 nan 0.000 0.374 111 V N 1.699 121.597 119.914 -0.025 0.000 2.851 111 V HA 0.449 4.569 4.120 -0.000 0.000 0.307 111 V C -0.370 175.693 176.094 -0.052 0.000 1.129 111 V CA -0.858 61.422 62.300 -0.034 0.000 0.932 111 V CB 2.851 34.603 31.823 -0.118 0.000 1.024 111 V HN 0.531 nan 8.190 nan 0.000 0.426 112 R N 4.216 124.710 120.500 -0.011 0.000 2.480 112 R HA 0.734 5.074 4.340 -0.000 0.000 0.306 112 R C -1.524 174.776 176.300 -0.002 0.000 0.958 112 R CA -0.440 55.654 56.100 -0.011 0.000 0.861 112 R CB 1.959 32.269 30.300 0.017 0.000 1.171 112 R HN 0.543 nan 8.270 nan 0.000 0.445 113 V N 6.325 126.225 119.914 -0.023 0.000 2.530 113 V HA 0.273 4.393 4.120 -0.000 0.000 0.282 113 V C 0.221 176.314 176.094 -0.001 0.000 1.048 113 V CA -0.108 62.185 62.300 -0.012 0.000 0.997 113 V CB 1.157 32.961 31.823 -0.031 0.000 0.987 113 V HN 0.597 nan 8.190 nan 0.000 0.477 114 I N 5.964 126.545 120.570 0.018 0.000 2.582 114 I HA 0.681 4.851 4.170 -0.000 0.000 0.292 114 I C -0.057 176.075 176.117 0.025 0.000 1.066 114 I CA -0.525 60.795 61.300 0.033 0.000 1.053 114 I CB 2.105 40.148 38.000 0.073 0.000 1.241 114 I HN 0.828 nan 8.210 nan 0.000 0.421 115 R N 0.000 120.516 120.500 0.027 0.000 2.786 115 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 115 R CA 0.000 56.114 56.100 0.023 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