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 1vqp_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 0.000 174.602 174.600 0.004 0.000 1.055 1 S CA 0.000 58.203 58.200 0.005 0.000 1.107 1 S CB 0.000 63.201 63.200 0.001 0.000 0.593 2 K N 1.112 121.518 120.400 0.009 0.000 2.258 2 K HA 0.435 4.755 4.320 -0.000 0.000 0.264 2 K C 0.913 177.516 176.600 0.005 0.000 1.007 2 K CA -0.082 56.210 56.287 0.009 0.000 0.941 2 K CB 0.791 33.304 32.500 0.022 0.000 0.966 2 K HN 0.326 nan 8.250 nan 0.000 0.480 3 T N 0.271 114.826 114.554 0.002 0.000 3.033 3 T HA -0.051 4.299 4.350 -0.000 0.000 0.248 3 T C 0.673 175.375 174.700 0.003 0.000 1.040 3 T CA 0.136 62.236 62.100 0.001 0.000 1.133 3 T CB -0.037 68.830 68.868 -0.003 0.000 0.895 3 T HN 0.456 nan 8.240 nan 0.000 0.465 4 N N 2.701 121.404 118.700 0.005 0.000 2.438 4 N HA 0.057 4.797 4.740 -0.000 0.000 0.267 4 N C -2.152 173.363 175.510 0.008 0.000 1.222 4 N CA -1.603 51.452 53.050 0.007 0.000 0.930 4 N CB 1.502 39.995 38.487 0.011 0.000 1.083 4 N HN 0.028 nan 8.380 nan 0.000 0.476 5 P HA -0.043 nan 4.420 nan 0.000 0.218 5 P C 0.982 178.283 177.300 0.002 0.000 1.149 5 P CA 1.115 64.217 63.100 0.003 0.000 0.817 5 P CB 0.350 32.051 31.700 0.002 0.000 0.785 6 R N -0.936 119.566 120.500 0.003 0.000 2.073 6 R HA -0.028 4.312 4.340 -0.000 0.000 0.229 6 R C 2.118 178.418 176.300 0.001 0.000 1.120 6 R CA 0.894 56.995 56.100 0.001 0.000 0.967 6 R CB -1.336 28.967 30.300 0.004 0.000 0.862 6 R HN 0.191 nan 8.270 nan 0.000 0.436 7 L N 0.774 122.002 121.223 0.009 0.000 2.141 7 L HA -0.064 4.276 4.340 -0.000 0.000 0.209 7 L C 2.282 179.159 176.870 0.011 0.000 1.094 7 L CA 1.634 56.483 54.840 0.015 0.000 0.763 7 L CB -0.488 41.591 42.059 0.034 0.000 0.908 7 L HN -0.012 nan 8.230 nan 0.000 0.437 8 S N -1.547 114.159 115.700 0.009 0.000 2.383 8 S HA -0.138 4.331 4.470 -0.000 0.000 0.227 8 S C 2.057 176.656 174.600 -0.002 0.000 1.026 8 S CA 1.466 59.670 58.200 0.007 0.000 0.981 8 S CB -0.194 63.010 63.200 0.006 0.000 0.818 8 S HN 0.632 nan 8.310 nan 0.000 0.472 9 S N 1.273 116.969 115.700 -0.007 0.000 2.387 9 S HA 0.028 4.497 4.470 -0.000 0.000 0.226 9 S C 1.672 176.255 174.600 -0.027 0.000 1.026 9 S CA 0.849 59.040 58.200 -0.015 0.000 0.972 9 S CB -0.379 62.811 63.200 -0.016 0.000 0.814 9 S HN 0.472 nan 8.310 nan 0.000 0.477 10 L N 2.128 123.334 121.223 -0.029 0.000 2.083 10 L HA 0.024 4.364 4.340 -0.000 0.000 0.209 10 L C 1.797 178.638 176.870 -0.048 0.000 1.083 10 L CA 1.611 56.422 54.840 -0.048 0.000 0.752 10 L CB -0.561 41.472 42.059 -0.043 0.000 0.899 10 L HN 0.282 nan 8.230 nan 0.000 0.433 11 I N -0.475 120.081 120.570 -0.025 0.000 2.252 11 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 11 I C 2.560 178.669 176.117 -0.013 0.000 1.102 11 I CA 1.074 62.366 61.300 -0.014 0.000 1.385 11 I CB -0.627 37.374 38.000 0.002 0.000 1.064 11 I HN 0.373 nan 8.210 nan 0.000 0.414 12 A N 0.558 123.369 122.820 -0.014 0.000 1.898 12 A HA -0.215 4.105 4.320 -0.000 0.000 0.216 12 A C 1.911 179.482 177.584 -0.023 0.000 1.181 12 A CA 1.917 53.947 52.037 -0.012 0.000 0.620 12 A CB -0.518 18.476 19.000 -0.011 0.000 0.819 12 A HN 0.319 nan 8.150 nan 0.000 0.442 13 D N -0.015 120.359 120.400 -0.044 0.000 2.144 13 D HA -0.085 4.555 4.640 -0.000 0.000 0.200 13 D C 1.849 178.093 176.300 -0.092 0.000 0.978 13 D CA 0.764 54.722 54.000 -0.070 0.000 0.833 13 D CB -0.321 40.423 40.800 -0.093 0.000 0.961 13 D HN 0.425 nan 8.370 nan 0.000 0.470 14 L N 0.344 121.515 121.223 -0.088 0.000 2.131 14 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 14 L C 2.206 179.098 176.870 0.038 0.000 1.092 14 L CA 1.132 55.932 54.840 -0.067 0.000 0.759 14 L CB -0.050 41.998 42.059 -0.019 0.000 0.903 14 L HN -0.018 nan 8.230 nan 0.000 0.435 15 K N -1.308 119.107 120.400 0.026 0.000 2.116 15 K HA -0.080 4.240 4.320 -0.000 0.000 0.203 15 K C 2.346 178.972 176.600 0.043 0.000 1.052 15 K CA 1.030 57.344 56.287 0.045 0.000 0.952 15 K CB -0.060 32.456 32.500 0.028 0.000 0.729 15 K HN 0.048 nan 8.250 nan 0.000 0.446 16 S N 0.870 116.581 115.700 0.018 0.000 2.370 16 S HA -0.163 4.307 4.470 -0.000 0.000 0.226 16 S C 2.048 176.670 174.600 0.036 0.000 1.033 16 S CA 1.378 59.587 58.200 0.016 0.000 1.011 16 S CB -0.166 63.031 63.200 -0.005 0.000 0.852 16 S HN 0.394 nan 8.310 nan 0.000 0.457 17 A N 1.000 123.843 122.820 0.039 0.000 1.898 17 A HA 0.258 4.578 4.320 -0.000 0.000 0.216 17 A C 2.383 180.086 177.584 0.198 0.000 1.181 17 A CA 1.683 53.779 52.037 0.099 0.000 0.620 17 A CB -1.178 17.838 19.000 0.027 0.000 0.819 17 A HN 0.673 nan 8.150 nan 0.000 0.442 18 A N -0.140 122.806 122.820 0.210 0.000 1.969 18 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 18 A C 2.239 179.879 177.584 0.094 0.000 1.169 18 A CA 1.489 53.633 52.037 0.178 0.000 0.635 18 A CB -0.350 18.746 19.000 0.160 0.000 0.810 18 A HN 0.564 nan 8.150 nan 0.000 0.445 19 R N -0.750 119.794 120.500 0.073 0.000 2.100 19 R HA 0.064 4.404 4.340 -0.000 0.000 0.220 19 R C 2.338 178.663 176.300 0.042 0.000 1.091 19 R CA 1.287 57.415 56.100 0.046 0.000 0.986 19 R CB -0.175 30.146 30.300 0.035 0.000 0.888 19 R HN 0.461 nan 8.270 nan 0.000 0.444 20 S N 0.281 116.011 115.700 0.050 0.000 2.341 20 S HA 0.059 4.529 4.470 -0.000 0.000 0.216 20 S C 1.031 175.661 174.600 0.049 0.000 1.034 20 S CA 0.412 58.637 58.200 0.042 0.000 0.964 20 S CB 0.169 63.392 63.200 0.038 0.000 0.882 20 S HN 0.129 nan 8.310 nan 0.000 0.469 21 S N 0.369 116.113 115.700 0.073 0.000 2.652 21 S HA 0.474 4.944 4.470 -0.000 0.000 0.267 21 S C 0.957 175.592 174.600 0.059 0.000 1.201 21 S CA -0.378 57.868 58.200 0.076 0.000 0.996 21 S CB 0.527 63.800 63.200 0.121 0.000 1.054 21 S HN 0.470 nan 8.310 nan 0.000 0.561 22 G N 0.144 108.967 108.800 0.039 0.000 3.709 22 G HA2 0.462 4.422 3.960 -0.000 0.000 0.272 22 G HA3 0.462 4.422 3.960 -0.000 0.000 0.272 22 G C 0.215 175.099 174.900 -0.026 0.000 1.259 22 G CA -0.426 44.677 45.100 0.005 0.000 1.512 22 G HN 0.696 nan 8.290 nan 0.000 0.625 23 G N -1.044 107.753 108.800 -0.005 0.000 2.343 23 G HA2 0.528 4.488 3.960 -0.000 0.000 0.319 23 G HA3 0.528 4.488 3.960 -0.000 0.000 0.319 23 G C 0.487 175.330 174.900 -0.095 0.000 1.126 23 G CA 0.252 45.287 45.100 -0.108 0.000 0.889 23 G HN 0.365 nan 8.290 nan 0.000 0.457 24 A N 1.801 124.519 122.820 -0.171 0.000 2.192 24 A HA 0.281 4.601 4.320 -0.000 0.000 0.208 24 A C 2.261 179.760 177.584 -0.141 0.000 1.220 24 A CA 1.164 53.134 52.037 -0.111 0.000 0.900 24 A CB -0.158 18.782 19.000 -0.100 0.000 0.937 24 A HN 1.174 nan 8.150 nan 0.000 0.487 25 V N -3.201 116.533 119.914 -0.300 0.000 2.270 25 V HA -0.244 3.876 4.120 -0.000 0.000 0.245 25 V C 2.166 178.202 176.094 -0.096 0.000 1.043 25 V CA 1.596 63.707 62.300 -0.315 0.000 1.014 25 V CB -1.778 29.671 31.823 -0.623 0.000 0.645 25 V HN 0.684 nan 8.190 nan 0.000 0.447 26 W N 1.526 122.816 121.300 -0.018 0.000 2.321 26 W HA -0.038 4.622 4.660 -0.000 0.000 0.306 26 W C 2.713 179.219 176.519 -0.021 0.000 1.217 26 W CA 0.668 58.002 57.345 -0.017 0.000 1.257 26 W CB -0.814 28.640 29.460 -0.011 0.000 1.145 26 W HN 0.391 nan 8.180 nan 0.000 0.509 27 G N -0.356 108.566 108.800 0.203 0.000 2.421 27 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.217 27 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.217 27 G C 0.876 175.815 174.900 0.065 0.000 1.143 27 G CA 1.431 46.595 45.100 0.108 0.000 0.784 27 G HN 0.219 nan 8.290 nan 0.000 0.541 28 D N -0.097 120.329 120.400 0.043 0.000 2.084 28 D HA -0.097 4.543 4.640 -0.000 0.000 0.196 28 D C 2.644 178.958 176.300 0.024 0.000 0.985 28 D CA 0.866 54.873 54.000 0.012 0.000 0.826 28 D CB -0.095 40.691 40.800 -0.024 0.000 0.978 28 D HN 0.088 nan 8.370 nan 0.000 0.456 29 V N 0.655 120.607 119.914 0.063 0.000 2.407 29 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 29 V C 2.436 178.546 176.094 0.026 0.000 1.055 29 V CA 1.701 64.037 62.300 0.060 0.000 1.049 29 V CB -0.803 31.119 31.823 0.165 0.000 0.662 29 V HN 0.323 nan 8.190 nan 0.000 0.455 30 A N -0.351 122.503 122.820 0.056 0.000 1.877 30 A HA -0.268 4.052 4.320 -0.000 0.000 0.216 30 A C 2.173 179.761 177.584 0.007 0.000 1.186 30 A CA 1.980 54.034 52.037 0.028 0.000 0.620 30 A CB -0.503 18.525 19.000 0.046 0.000 0.822 30 A HN 0.611 nan 8.150 nan 0.000 0.443 31 E N -1.122 119.085 120.200 0.012 0.000 2.110 31 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 31 E C 2.284 178.881 176.600 -0.004 0.000 0.988 31 E CA 1.271 57.675 56.400 0.007 0.000 0.804 31 E CB -0.098 29.606 29.700 0.008 0.000 0.745 31 E HN 0.448 nan 8.360 nan 0.000 0.458 32 R N 1.203 121.684 120.500 -0.031 0.000 2.090 32 R HA -0.034 4.306 4.340 -0.000 0.000 0.228 32 R C 1.935 178.146 176.300 -0.149 0.000 1.110 32 R CA 1.089 57.151 56.100 -0.064 0.000 0.973 32 R CB -0.518 29.730 30.300 -0.086 0.000 0.869 32 R HN 0.170 nan 8.270 nan 0.000 0.440 33 L N 0.225 121.331 121.223 -0.196 0.000 2.275 33 L HA -0.013 4.327 4.340 -0.000 0.000 0.215 33 L C 1.857 178.760 176.870 0.056 0.000 1.119 33 L CA 1.188 55.858 54.840 -0.283 0.000 0.790 33 L CB -0.320 41.640 42.059 -0.164 0.000 0.919 33 L HN 0.299 nan 8.230 nan 0.000 0.443 34 E N -0.068 120.162 120.200 0.051 0.000 2.358 34 E HA -0.036 4.313 4.350 -0.000 0.000 0.195 34 E C 0.541 177.207 176.600 0.111 0.000 1.010 34 E CA 0.242 56.689 56.400 0.078 0.000 0.856 34 E CB 0.343 30.067 29.700 0.040 0.000 0.795 34 E HN 0.397 nan 8.360 nan 0.000 0.504 35 K N 1.225 121.712 120.400 0.145 0.000 2.149 35 K HA 0.147 4.467 4.320 -0.000 0.000 0.245 35 K C -2.489 174.211 176.600 0.168 0.000 1.024 35 K CA -1.735 54.634 56.287 0.137 0.000 0.899 35 K CB 0.009 32.583 32.500 0.123 0.000 1.038 35 K HN -0.183 nan 8.250 nan 0.000 0.496 36 P HA 0.002 nan 4.420 nan 0.000 0.266 36 P C 0.105 177.273 177.300 -0.221 0.000 1.195 36 P CA 0.255 63.326 63.100 -0.049 0.000 0.768 36 P CB 0.489 32.172 31.700 -0.030 0.000 0.838 37 R N 2.631 122.892 120.500 -0.399 0.000 2.119 37 R HA -0.256 4.084 4.340 -0.000 0.000 0.246 37 R C 2.236 178.326 176.300 -0.350 0.000 1.146 37 R CA 2.071 57.781 56.100 -0.651 0.000 0.962 37 R CB -0.393 29.700 30.300 -0.344 0.000 0.863 37 R HN 0.571 nan 8.270 nan 0.000 0.442 38 R N 0.182 120.585 120.500 -0.161 0.000 2.200 38 R HA -0.082 4.258 4.340 -0.000 0.000 0.234 38 R C 1.767 178.059 176.300 -0.014 0.000 1.127 38 R CA 1.826 57.885 56.100 -0.068 0.000 0.989 38 R CB -0.664 29.611 30.300 -0.041 0.000 0.869 38 R HN 0.233 nan 8.270 nan 0.000 0.459 39 T N -2.603 111.962 114.554 0.019 0.000 3.081 39 T HA 0.037 4.387 4.350 -0.000 0.000 0.250 39 T C 0.492 175.302 174.700 0.184 0.000 1.100 39 T CA -0.272 61.883 62.100 0.092 0.000 1.038 39 T CB -0.392 68.536 68.868 0.100 0.000 0.962 39 T HN 0.366 nan 8.240 nan 0.000 0.516 40 H N 1.324 120.390 119.070 -0.007 0.000 2.771 40 H HA 0.480 5.036 4.556 -0.000 0.000 0.364 40 H C 0.735 176.056 175.328 -0.012 0.000 1.133 40 H CA -0.570 55.471 56.048 -0.010 0.000 1.423 40 H CB 0.634 30.387 29.762 -0.015 0.000 1.425 40 H HN 0.432 nan 8.280 nan 0.000 0.606 41 A N 2.496 125.366 122.820 0.084 0.000 2.462 41 A HA 0.074 4.394 4.320 -0.000 0.000 0.243 41 A C 0.022 177.625 177.584 0.031 0.000 1.076 41 A CA -0.110 51.948 52.037 0.036 0.000 0.773 41 A CB 0.094 19.094 19.000 0.000 0.000 1.010 41 A HN 0.832 nan 8.150 nan 0.000 0.493 42 E N 1.626 121.841 120.200 0.024 0.000 2.731 42 E HA 0.396 4.746 4.350 -0.000 0.000 0.248 42 E C -1.446 175.165 176.600 0.017 0.000 1.084 42 E CA -0.317 56.093 56.400 0.016 0.000 0.776 42 E CB 1.576 31.288 29.700 0.020 0.000 1.404 42 E HN 0.412 nan 8.360 nan 0.000 0.395 43 V N 2.213 122.134 119.914 0.012 0.000 2.483 43 V HA 0.336 4.456 4.120 -0.000 0.000 0.295 43 V C 0.326 176.438 176.094 0.029 0.000 1.035 43 V CA -1.065 61.250 62.300 0.025 0.000 0.896 43 V CB 1.549 33.391 31.823 0.030 0.000 0.986 43 V HN 0.524 nan 8.190 nan 0.000 0.447 44 N N 2.335 121.055 118.700 0.034 0.000 2.476 44 N HA 0.432 5.171 4.740 -0.000 0.000 0.275 44 N C 1.109 176.642 175.510 0.038 0.000 1.190 44 N CA -0.576 52.495 53.050 0.035 0.000 0.977 44 N CB 2.039 40.542 38.487 0.027 0.000 1.200 44 N HN 0.516 nan 8.380 nan 0.000 0.515 45 L N 0.591 121.838 121.223 0.039 0.000 2.079 45 L HA -0.113 4.227 4.340 -0.000 0.000 0.210 45 L C 2.361 179.240 176.870 0.014 0.000 1.081 45 L CA 1.333 56.195 54.840 0.037 0.000 0.752 45 L CB -0.773 41.308 42.059 0.036 0.000 0.896 45 L HN 0.688 nan 8.230 nan 0.000 0.433 46 G N -0.201 108.601 108.800 0.003 0.000 2.485 46 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.221 46 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.221 46 G C 1.812 176.682 174.900 -0.051 0.000 1.115 46 G CA 0.751 45.837 45.100 -0.023 0.000 0.751 46 G HN 0.308 nan 8.290 nan 0.000 0.567 47 R N -0.260 120.230 120.500 -0.015 0.000 2.127 47 R HA 0.181 4.521 4.340 -0.000 0.000 0.217 47 R C 2.479 178.785 176.300 0.010 0.000 1.074 47 R CA 0.431 56.528 56.100 -0.006 0.000 0.991 47 R CB -0.178 30.172 30.300 0.084 0.000 0.895 47 R HN 0.424 nan 8.270 nan 0.000 0.450 48 I N 0.728 121.318 120.570 0.034 0.000 2.202 48 I HA -0.214 3.956 4.170 -0.000 0.000 0.242 48 I C 2.293 178.418 176.117 0.013 0.000 1.091 48 I CA 1.227 62.560 61.300 0.055 0.000 1.368 48 I CB -0.293 37.745 38.000 0.065 0.000 1.058 48 I HN 0.182 nan 8.210 nan 0.000 0.410 49 E N 1.566 121.754 120.200 -0.021 0.000 2.160 49 E HA -0.266 4.084 4.350 -0.000 0.000 0.195 49 E C 2.215 178.755 176.600 -0.100 0.000 0.991 49 E CA 1.463 57.838 56.400 -0.042 0.000 0.810 49 E CB -0.202 29.473 29.700 -0.042 0.000 0.742 49 E HN 0.277 nan 8.360 nan 0.000 0.466 50 R N -1.514 118.857 120.500 -0.216 0.000 2.161 50 R HA -0.022 4.318 4.340 -0.000 0.000 0.213 50 R C 0.956 176.977 176.300 -0.466 0.000 1.055 50 R CA 1.089 56.932 56.100 -0.429 0.000 0.996 50 R CB 0.041 29.902 30.300 -0.731 0.000 0.901 50 R HN 0.345 nan 8.270 nan 0.000 0.456 51 Y N -1.234 119.074 120.300 0.013 0.000 2.527 51 Y HA 0.440 4.990 4.550 -0.000 0.000 0.247 51 Y C 0.383 176.291 175.900 0.014 0.000 1.138 51 Y CA -0.648 57.459 58.100 0.012 0.000 1.228 51 Y CB 1.024 39.489 38.460 0.009 0.000 1.252 51 Y HN 0.031 nan 8.280 nan 0.000 0.531 52 A N 1.494 124.389 122.820 0.125 0.000 2.279 52 A HA 0.672 4.992 4.320 -0.000 0.000 0.303 52 A C -0.350 177.273 177.584 0.065 0.000 1.108 52 A CA -0.431 51.661 52.037 0.092 0.000 0.830 52 A CB 0.651 19.695 19.000 0.075 0.000 1.106 52 A HN 0.365 nan 8.150 nan 0.000 0.493 53 Q N 0.564 120.398 119.800 0.058 0.000 2.389 53 Q HA 0.538 4.878 4.340 -0.000 0.000 0.277 53 Q C -1.130 174.893 176.000 0.038 0.000 1.082 53 Q CA -0.769 55.060 55.803 0.044 0.000 0.810 53 Q CB 1.410 30.175 28.738 0.045 0.000 1.374 53 Q HN 0.681 nan 8.270 nan 0.000 0.422 54 E N 1.269 121.486 120.200 0.027 0.000 2.436 54 E HA -0.092 4.258 4.350 -0.000 0.000 0.262 54 E C -0.418 176.193 176.600 0.017 0.000 1.063 54 E CA 0.722 57.134 56.400 0.021 0.000 0.944 54 E CB 0.272 29.979 29.700 0.012 0.000 0.950 54 E HN 0.717 nan 8.360 nan 0.000 0.444 55 D N 0.731 121.138 120.400 0.012 0.000 3.046 55 D HA -0.217 4.423 4.640 -0.000 0.000 0.210 55 D C -0.213 176.096 176.300 0.014 0.000 1.124 55 D CA 1.328 55.326 54.000 -0.003 0.000 0.986 55 D CB -0.637 40.145 40.800 -0.031 0.000 1.118 55 D HN 0.565 nan 8.370 nan 0.000 0.416 56 E N 0.911 121.137 120.200 0.044 0.000 2.149 56 E HA 0.249 4.599 4.350 -0.000 0.000 0.255 56 E C -0.807 175.837 176.600 0.074 0.000 0.888 56 E CA -0.269 56.174 56.400 0.073 0.000 0.742 56 E CB 0.759 30.502 29.700 0.072 0.000 1.164 56 E HN -0.165 nan 8.360 nan 0.000 0.422 57 T N 3.085 117.691 114.554 0.087 0.000 2.831 57 T HA 0.013 4.363 4.350 -0.000 0.000 0.291 57 T C 0.146 174.902 174.700 0.094 0.000 0.981 57 T CA -0.033 62.126 62.100 0.099 0.000 1.174 57 T CB 0.364 69.310 68.868 0.129 0.000 0.929 57 T HN 0.207 nan 8.240 nan 0.000 0.532 58 V N 5.608 125.581 119.914 0.099 0.000 2.488 58 V HA 0.196 4.316 4.120 -0.000 0.000 0.277 58 V C 0.349 176.509 176.094 0.109 0.000 1.046 58 V CA -0.365 61.991 62.300 0.093 0.000 0.986 58 V CB 1.201 33.082 31.823 0.097 0.000 0.989 58 V HN 0.629 nan 8.190 nan 0.000 0.475 59 V N 6.287 126.255 119.914 0.089 0.000 2.378 59 V HA 0.375 4.495 4.120 -0.000 0.000 0.288 59 V C -0.169 175.960 176.094 0.059 0.000 1.016 59 V CA -0.516 61.848 62.300 0.108 0.000 0.840 59 V CB 1.911 33.817 31.823 0.139 0.000 0.994 59 V HN 0.594 nan 8.190 nan 0.000 0.431 60 V N 8.108 128.040 119.914 0.030 0.000 2.311 60 V HA 0.333 4.453 4.120 -0.000 0.000 0.275 60 V C -1.743 174.325 176.094 -0.043 0.000 1.022 60 V CA -1.496 60.793 62.300 -0.019 0.000 0.830 60 V CB 1.937 33.721 31.823 -0.065 0.000 1.012 60 V HN 0.762 nan 8.190 nan 0.000 0.452 61 P HA 0.259 nan 4.420 nan 0.000 0.228 61 P C 0.420 177.642 177.300 -0.130 0.000 1.748 61 P CA 0.650 63.702 63.100 -0.081 0.000 0.909 61 P CB 0.529 32.184 31.700 -0.075 0.000 1.882 62 G N -0.006 108.733 108.800 -0.102 0.000 2.637 62 G HA2 0.218 4.178 3.960 -0.000 0.000 0.112 62 G HA3 0.218 4.178 3.960 -0.000 0.000 0.112 62 G C -1.667 173.171 174.900 -0.102 0.000 1.181 62 G CA -0.443 44.621 45.100 -0.061 0.000 1.150 62 G HN 0.242 nan 8.290 nan 0.000 0.561 63 K N -0.027 120.322 120.400 -0.086 0.000 2.371 63 K HA 0.690 5.010 4.320 -0.000 0.000 0.251 63 K C -1.273 175.247 176.600 -0.134 0.000 0.934 63 K CA -0.580 55.619 56.287 -0.147 0.000 0.798 63 K CB 2.465 34.924 32.500 -0.068 0.000 1.204 63 K HN 0.283 nan 8.250 nan 0.000 0.427 64 V N 5.292 125.085 119.914 -0.202 0.000 2.427 64 V HA 0.380 4.500 4.120 -0.000 0.000 0.286 64 V C -0.026 176.088 176.094 0.033 0.000 1.034 64 V CA -0.748 61.513 62.300 -0.066 0.000 0.893 64 V CB 1.075 32.886 31.823 -0.021 0.000 0.982 64 V HN 0.665 nan 8.190 nan 0.000 0.452 65 L N 3.009 124.258 121.223 0.043 0.000 2.332 65 L HA 0.601 4.941 4.340 -0.000 0.000 0.269 65 L C 1.471 178.378 176.870 0.061 0.000 1.016 65 L CA -0.554 54.318 54.840 0.053 0.000 0.809 65 L CB 1.438 43.517 42.059 0.033 0.000 1.280 65 L HN 0.728 nan 8.230 nan 0.000 0.447 66 G N -0.021 108.811 108.800 0.054 0.000 3.181 66 G HA2 0.011 3.971 3.960 -0.000 0.000 0.219 66 G HA3 0.011 3.971 3.960 -0.000 0.000 0.219 66 G C 0.454 175.373 174.900 0.032 0.000 1.182 66 G CA -0.050 45.078 45.100 0.047 0.000 0.791 66 G HN 0.439 nan 8.290 nan 0.000 0.537 67 S N -0.050 115.666 115.700 0.028 0.000 2.580 67 S HA 0.605 5.075 4.470 -0.000 0.000 0.274 67 S C 0.811 175.420 174.600 0.016 0.000 1.329 67 S CA 0.583 58.794 58.200 0.020 0.000 1.036 67 S CB 1.045 64.255 63.200 0.017 0.000 0.919 67 S HN 1.254 nan 8.310 nan 0.000 0.515 68 G N 0.867 109.673 108.800 0.010 0.000 2.660 68 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.247 68 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.247 68 G C -1.321 173.581 174.900 0.004 0.000 1.328 68 G CA -0.577 44.525 45.100 0.004 0.000 0.884 68 G HN 0.928 nan 8.290 nan 0.000 0.531 69 V N 0.353 120.266 119.914 -0.002 0.000 2.531 69 V HA 0.653 4.773 4.120 -0.000 0.000 0.301 69 V C -0.221 175.871 176.094 -0.003 0.000 1.034 69 V CA -0.552 61.747 62.300 -0.001 0.000 0.865 69 V CB 1.465 33.285 31.823 -0.005 0.000 0.995 69 V HN 1.126 nan 8.190 nan 0.000 0.424 70 L N 4.754 125.980 121.223 0.004 0.000 2.296 70 L HA 0.531 4.871 4.340 -0.000 0.000 0.286 70 L C 0.592 177.464 176.870 0.003 0.000 1.023 70 L CA 0.794 55.637 54.840 0.006 0.000 0.812 70 L CB 1.611 43.681 42.059 0.019 0.000 1.223 70 L HN 0.740 nan 8.230 nan 0.000 0.421 71 Q N 2.567 122.366 119.800 -0.001 0.000 2.477 71 Q HA 0.222 4.562 4.340 -0.000 0.000 0.252 71 Q C -0.147 175.854 176.000 0.001 0.000 0.869 71 Q CA -0.118 55.684 55.803 -0.001 0.000 0.969 71 Q CB 0.512 29.246 28.738 -0.005 0.000 1.144 71 Q HN 0.565 nan 8.270 nan 0.000 0.577 72 K N 2.268 122.670 120.400 0.003 0.000 2.518 72 K HA -0.059 4.261 4.320 -0.000 0.000 0.276 72 K C -0.322 176.284 176.600 0.011 0.000 0.974 72 K CA 0.262 56.553 56.287 0.007 0.000 0.986 72 K CB 0.236 32.742 32.500 0.011 0.000 0.901 72 K HN -0.025 nan 8.250 nan 0.000 0.497 73 D N 3.228 123.634 120.400 0.010 0.000 2.517 73 D HA 0.138 4.778 4.640 -0.000 0.000 0.220 73 D C -0.790 175.520 176.300 0.017 0.000 1.158 73 D CA -0.536 53.471 54.000 0.010 0.000 0.992 73 D CB 0.018 40.821 40.800 0.006 0.000 1.058 73 D HN 0.252 nan 8.370 nan 0.000 0.516 74 V N 0.308 120.237 119.914 0.025 0.000 2.919 74 V HA 0.671 4.791 4.120 -0.000 0.000 0.316 74 V C 0.330 176.451 176.094 0.045 0.000 1.077 74 V CA -0.894 61.429 62.300 0.038 0.000 0.977 74 V CB 1.771 33.623 31.823 0.049 0.000 1.039 74 V HN 0.218 nan 8.190 nan 0.000 0.441 75 T N 2.696 117.283 114.554 0.056 0.000 2.738 75 T HA 0.535 4.885 4.350 -0.000 0.000 0.298 75 T C -0.227 174.537 174.700 0.106 0.000 0.962 75 T CA -0.129 62.011 62.100 0.067 0.000 0.972 75 T CB 0.862 69.769 68.868 0.065 0.000 0.928 75 T HN 0.638 nan 8.240 nan 0.000 0.474 76 V N 3.311 123.308 119.914 0.138 0.000 2.394 76 V HA 0.686 4.806 4.120 -0.000 0.000 0.282 76 V C 0.304 176.587 176.094 0.315 0.000 1.031 76 V CA -0.913 61.517 62.300 0.218 0.000 0.881 76 V CB 1.161 33.153 31.823 0.281 0.000 0.982 76 V HN 0.992 nan 8.190 nan 0.000 0.451 77 A N 4.439 127.409 122.820 0.249 0.000 2.287 77 A HA 0.940 5.260 4.320 -0.000 0.000 0.317 77 A C -0.027 177.625 177.584 0.113 0.000 1.220 77 A CA -0.074 52.111 52.037 0.246 0.000 0.835 77 A CB 1.051 20.174 19.000 0.204 0.000 1.180 77 A HN 1.306 nan 8.150 nan 0.000 0.500 78 A N 1.767 124.577 122.820 -0.017 0.000 2.569 78 A HA 0.650 4.970 4.320 -0.000 0.000 0.290 78 A C 0.668 178.092 177.584 -0.266 0.000 1.136 78 A CA -0.177 51.663 52.037 -0.328 0.000 0.710 78 A CB 0.317 18.810 19.000 -0.845 0.000 1.303 78 A HN 1.072 nan 8.150 nan 0.000 0.413 79 V N 0.005 119.785 119.914 -0.224 0.000 2.515 79 V HA 0.044 4.164 4.120 -0.000 0.000 0.250 79 V C 0.635 176.657 176.094 -0.121 0.000 1.058 79 V CA 2.518 64.746 62.300 -0.121 0.000 1.064 79 V CB -0.785 30.991 31.823 -0.078 0.000 0.675 79 V HN 0.914 nan 8.190 nan 0.000 0.461 80 D N -2.770 117.464 120.400 -0.277 0.000 2.683 80 D HA 0.445 5.085 4.640 -0.000 0.000 0.246 80 D C -1.691 174.377 176.300 -0.386 0.000 1.238 80 D CA -0.549 53.354 54.000 -0.162 0.000 0.759 80 D CB 1.418 42.203 40.800 -0.025 0.000 1.349 80 D HN -0.073 nan 8.370 nan 0.000 0.426 81 F N 0.475 120.436 119.950 0.018 0.000 2.588 81 F HA 0.525 5.052 4.527 -0.000 0.000 0.314 81 F C 0.841 176.651 175.800 0.015 0.000 1.069 81 F CA -0.908 57.103 58.000 0.018 0.000 0.931 81 F CB 1.839 40.849 39.000 0.016 0.000 1.260 81 F HN 0.213 nan 8.300 nan 0.000 0.465 82 S N 0.161 115.978 115.700 0.195 0.000 2.614 82 S HA 0.414 4.884 4.470 -0.000 0.000 0.265 82 S C 1.225 175.894 174.600 0.115 0.000 1.303 82 S CA -0.186 58.085 58.200 0.117 0.000 1.000 82 S CB 1.132 64.380 63.200 0.079 0.000 0.935 82 S HN 0.945 nan 8.310 nan 0.000 0.551 83 G N 0.714 109.557 108.800 0.071 0.000 2.476 83 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.218 83 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.218 83 G C 1.271 176.194 174.900 0.038 0.000 1.164 83 G CA 1.367 46.495 45.100 0.047 0.000 0.768 83 G HN 0.739 nan 8.290 nan 0.000 0.560 84 T N 1.472 116.050 114.554 0.040 0.000 2.746 84 T HA 0.055 4.405 4.350 -0.000 0.000 0.267 84 T C 2.819 177.544 174.700 0.041 0.000 1.039 84 T CA 1.528 63.647 62.100 0.032 0.000 1.142 84 T CB -0.400 68.486 68.868 0.030 0.000 0.866 84 T HN 0.397 nan 8.240 nan 0.000 0.444 85 A N 1.566 124.431 122.820 0.074 0.000 1.851 85 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 85 A C 2.165 179.794 177.584 0.076 0.000 1.195 85 A CA 2.162 54.262 52.037 0.106 0.000 0.622 85 A CB -0.841 18.269 19.000 0.183 0.000 0.831 85 A HN 0.625 nan 8.150 nan 0.000 0.444 86 E N -1.102 119.126 120.200 0.047 0.000 2.209 86 E HA -0.169 4.181 4.350 -0.000 0.000 0.196 86 E C 1.840 178.381 176.600 -0.098 0.000 0.993 86 E CA 1.609 57.930 56.400 -0.133 0.000 0.819 86 E CB -0.143 29.449 29.700 -0.181 0.000 0.745 86 E HN 0.589 nan 8.360 nan 0.000 0.477 87 T N 0.403 114.935 114.554 -0.037 0.000 2.770 87 T HA -0.057 4.293 4.350 -0.000 0.000 0.258 87 T C 1.638 176.325 174.700 -0.023 0.000 1.039 87 T CA 1.159 63.241 62.100 -0.031 0.000 1.143 87 T CB -0.040 68.820 68.868 -0.012 0.000 0.866 87 T HN 0.146 nan 8.240 nan 0.000 0.428 88 K N 0.697 121.094 120.400 -0.005 0.000 2.057 88 K HA 0.007 4.327 4.320 -0.000 0.000 0.207 88 K C 2.229 178.827 176.600 -0.003 0.000 1.049 88 K CA 1.146 57.434 56.287 0.001 0.000 0.931 88 K CB -0.352 32.157 32.500 0.015 0.000 0.714 88 K HN 0.328 nan 8.250 nan 0.000 0.440 89 I N 1.484 122.051 120.570 -0.004 0.000 2.179 89 I HA -0.273 3.897 4.170 -0.000 0.000 0.242 89 I C 1.613 177.710 176.117 -0.032 0.000 1.088 89 I CA 1.247 62.542 61.300 -0.008 0.000 1.357 89 I CB -0.294 37.702 38.000 -0.006 0.000 1.051 89 I HN 0.112 nan 8.210 nan 0.000 0.409 90 D N 0.469 120.834 120.400 -0.059 0.000 2.309 90 D HA -0.168 4.472 4.640 -0.000 0.000 0.212 90 D C 2.215 178.494 176.300 -0.034 0.000 0.968 90 D CA 0.904 54.869 54.000 -0.059 0.000 0.882 90 D CB -0.110 40.644 40.800 -0.076 0.000 0.918 90 D HN 0.466 nan 8.370 nan 0.000 0.503 91 Q N -0.383 119.403 119.800 -0.025 0.000 2.172 91 Q HA -0.047 4.293 4.340 -0.000 0.000 0.200 91 Q C 1.880 177.873 176.000 -0.012 0.000 0.964 91 Q CA 1.036 56.830 55.803 -0.016 0.000 0.855 91 Q CB 0.446 29.177 28.738 -0.011 0.000 0.918 91 Q HN 0.334 nan 8.270 nan 0.000 0.444 92 V N -5.440 114.469 119.914 -0.009 0.000 3.432 92 V HA 0.555 4.675 4.120 -0.000 0.000 0.298 92 V C 0.466 176.558 176.094 -0.002 0.000 1.464 92 V CA 0.342 62.639 62.300 -0.004 0.000 1.046 92 V CB 0.684 32.507 31.823 -0.001 0.000 0.887 92 V HN 0.230 nan 8.190 nan 0.000 0.441 93 G N 0.104 108.900 108.800 -0.006 0.000 2.795 93 G HA2 0.549 4.509 3.960 -0.000 0.000 0.127 93 G HA3 0.549 4.509 3.960 -0.000 0.000 0.127 93 G C -1.477 173.413 174.900 -0.015 0.000 1.203 93 G CA 0.176 45.275 45.100 -0.003 0.000 1.145 93 G HN 0.342 nan 8.290 nan 0.000 0.580 94 E N -0.783 119.408 120.200 -0.014 0.000 2.335 94 E HA 0.584 4.934 4.350 -0.000 0.000 0.280 94 E C -1.168 175.395 176.600 -0.062 0.000 0.918 94 E CA -0.865 55.511 56.400 -0.040 0.000 0.765 94 E CB 2.150 31.836 29.700 -0.023 0.000 1.218 94 E HN 0.797 nan 8.360 nan 0.000 0.425 95 A N 3.141 125.860 122.820 -0.169 0.000 2.271 95 A HA 0.658 4.978 4.320 -0.000 0.000 0.317 95 A C -1.017 176.396 177.584 -0.284 0.000 1.245 95 A CA -0.449 51.366 52.037 -0.368 0.000 0.857 95 A CB 1.013 19.540 19.000 -0.788 0.000 1.175 95 A HN 0.301 nan 8.150 nan 0.000 0.512 96 V N 1.935 121.820 119.914 -0.048 0.000 2.914 96 V HA 0.583 4.703 4.120 -0.000 0.000 0.314 96 V C 0.543 176.794 176.094 0.261 0.000 1.084 96 V CA -0.341 61.998 62.300 0.065 0.000 0.963 96 V CB 2.423 34.292 31.823 0.076 0.000 1.025 96 V HN 1.119 nan 8.190 nan 0.000 0.432 97 S N 2.828 118.631 115.700 0.172 0.000 2.584 97 S HA 0.291 4.761 4.470 -0.000 0.000 0.273 97 S C 0.753 175.399 174.600 0.078 0.000 1.311 97 S CA -0.340 57.967 58.200 0.179 0.000 1.034 97 S CB 1.085 64.343 63.200 0.097 0.000 0.939 97 S HN 0.588 nan 8.310 nan 0.000 0.513 98 L N 1.744 122.986 121.223 0.032 0.000 2.261 98 L HA 0.003 4.343 4.340 -0.000 0.000 0.216 98 L C 2.100 178.869 176.870 -0.168 0.000 1.114 98 L CA 1.786 56.586 54.840 -0.066 0.000 0.777 98 L CB -1.060 40.954 42.059 -0.075 0.000 0.910 98 L HN 0.840 nan 8.230 nan 0.000 0.440 99 E N -1.236 118.903 120.200 -0.103 0.000 2.152 99 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 99 E C 2.147 178.679 176.600 -0.115 0.000 0.983 99 E CA 0.929 57.255 56.400 -0.124 0.000 0.818 99 E CB -0.107 29.551 29.700 -0.069 0.000 0.758 99 E HN 0.594 nan 8.360 nan 0.000 0.467 100 Q N 0.093 119.856 119.800 -0.063 0.000 2.062 100 Q HA 0.033 4.373 4.340 -0.000 0.000 0.196 100 Q C 2.315 178.287 176.000 -0.047 0.000 0.967 100 Q CA 1.101 56.880 55.803 -0.039 0.000 0.832 100 Q CB -0.188 28.548 28.738 -0.003 0.000 0.899 100 Q HN 0.284 nan 8.270 nan 0.000 0.442 101 A N 1.414 124.207 122.820 -0.044 0.000 1.917 101 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 101 A C 2.070 179.597 177.584 -0.095 0.000 1.182 101 A CA 1.346 53.384 52.037 0.001 0.000 0.633 101 A CB -0.792 18.252 19.000 0.074 0.000 0.819 101 A HN 0.327 nan 8.150 nan 0.000 0.448 102 I N -0.868 119.466 120.570 -0.394 0.000 2.454 102 I HA -0.231 3.939 4.170 -0.000 0.000 0.254 102 I C 2.504 178.505 176.117 -0.192 0.000 1.156 102 I CA 1.737 62.700 61.300 -0.562 0.000 1.433 102 I CB -0.257 37.321 38.000 -0.703 0.000 1.082 102 I HN 0.550 nan 8.210 nan 0.000 0.432 103 E N 1.052 121.182 120.200 -0.116 0.000 2.122 103 E HA -0.132 4.218 4.350 -0.000 0.000 0.190 103 E C 1.484 178.088 176.600 0.007 0.000 0.977 103 E CA 0.690 57.062 56.400 -0.046 0.000 0.820 103 E CB 0.223 29.897 29.700 -0.043 0.000 0.770 103 E HN 0.440 nan 8.360 nan 0.000 0.462 104 N N 0.905 119.620 118.700 0.027 0.000 2.398 104 N HA -0.054 4.686 4.740 -0.000 0.000 0.188 104 N C 0.012 175.583 175.510 0.102 0.000 1.122 104 N CA 0.426 53.510 53.050 0.056 0.000 0.866 104 N CB 0.441 38.960 38.487 0.054 0.000 0.970 104 N HN 0.055 nan 8.380 nan 0.000 0.462 105 N N -0.009 118.781 118.700 0.150 0.000 2.725 105 N HA 0.110 4.850 4.740 -0.000 0.000 0.225 105 N C -2.264 173.466 175.510 0.367 0.000 1.465 105 N CA -1.090 52.102 53.050 0.235 0.000 0.830 105 N CB 0.771 39.429 38.487 0.284 0.000 1.460 105 N HN -0.150 nan 8.380 nan 0.000 0.538 106 P HA -0.122 nan 4.420 nan 0.000 0.219 106 P C 0.436 177.962 177.300 0.377 0.000 1.146 106 P CA 1.250 64.526 63.100 0.294 0.000 0.808 106 P CB 0.572 32.353 31.700 0.136 0.000 0.779 107 E N -0.461 119.875 120.200 0.225 0.000 2.418 107 E HA 0.163 4.513 4.350 -0.000 0.000 0.197 107 E C 1.320 177.915 176.600 -0.008 0.000 1.026 107 E CA 0.681 57.143 56.400 0.104 0.000 0.862 107 E CB -1.133 28.601 29.700 0.057 0.000 0.799 107 E HN 0.264 nan 8.360 nan 0.000 0.518 108 G N 1.560 110.390 108.800 0.050 0.000 2.372 108 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.297 108 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.297 108 G C 0.071 174.788 174.900 -0.305 0.000 1.005 108 G CA 0.505 45.373 45.100 -0.386 0.000 1.173 108 G HN 0.342 nan 8.290 nan 0.000 0.511 109 S N 0.110 115.745 115.700 -0.109 0.000 2.681 109 S HA 0.686 5.156 4.470 -0.000 0.000 0.299 109 S C 0.490 175.064 174.600 -0.043 0.000 1.113 109 S CA -0.262 57.856 58.200 -0.137 0.000 1.013 109 S CB 1.261 64.418 63.200 -0.072 0.000 1.076 109 S HN 0.969 nan 8.310 nan 0.000 0.534 110 H N -1.348 117.686 119.070 -0.059 0.000 2.592 110 H HA -0.116 4.440 4.556 0.000 0.000 0.323 110 H C -0.405 174.902 175.328 -0.035 0.000 1.117 110 H CA 0.896 56.923 56.048 -0.035 0.000 1.120 110 H CB -1.856 27.899 29.762 -0.010 0.000 1.561 110 H HN 0.787 nan 8.280 nan 0.000 0.409 111 V N 0.550 120.449 119.914 -0.025 0.000 2.789 111 V HA 0.694 4.814 4.120 -0.000 0.000 0.311 111 V C -0.310 175.755 176.094 -0.049 0.000 1.073 111 V CA -1.054 61.225 62.300 -0.034 0.000 0.921 111 V CB 2.698 34.442 31.823 -0.130 0.000 1.009 111 V HN 0.439 nan 8.190 nan 0.000 0.426 112 R N 4.730 125.224 120.500 -0.009 0.000 2.409 112 R HA 0.702 5.041 4.340 -0.000 0.000 0.313 112 R C -1.661 174.638 176.300 -0.001 0.000 0.953 112 R CA -0.368 55.727 56.100 -0.008 0.000 0.849 112 R CB 1.713 32.027 30.300 0.022 0.000 1.171 112 R HN 0.686 nan 8.270 nan 0.000 0.458 113 V N 6.333 126.232 119.914 -0.025 0.000 2.555 113 V HA 0.283 4.403 4.120 -0.000 0.000 0.286 113 V C 0.164 176.256 176.094 -0.004 0.000 1.044 113 V CA -0.067 62.224 62.300 -0.015 0.000 1.026 113 V CB 0.929 32.731 31.823 -0.035 0.000 0.981 113 V HN 0.632 nan 8.190 nan 0.000 0.480 114 I N 6.172 126.751 120.570 0.015 0.000 2.582 114 I HA 0.663 4.833 4.170 -0.000 0.000 0.292 114 I C -0.025 176.105 176.117 0.022 0.000 1.066 114 I CA -0.491 60.827 61.300 0.030 0.000 1.053 114 I CB 2.035 40.077 38.000 0.070 0.000 1.241 114 I HN 0.819 nan 8.210 nan 0.000 0.421 115 R N 0.000 120.514 120.500 0.023 0.000 2.786 115 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 115 R CA 0.000 56.112 56.100 0.020 0.000 0.921 115 R CB 0.000 30.303 30.300 0.005 0.000 0.687 115 R HN 0.000 nan 8.270 nan 0.000 0.535