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 1yij_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 0.000 174.604 174.600 0.006 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 0.002 0.000 0.593 2 K N 1.418 121.825 120.400 0.012 0.000 2.319 2 K HA 0.427 4.747 4.320 -0.000 0.000 0.265 2 K C 0.939 177.545 176.600 0.009 0.000 1.000 2 K CA -0.257 56.039 56.287 0.015 0.000 0.943 2 K CB 0.863 33.379 32.500 0.025 0.000 0.950 2 K HN 0.624 nan 8.250 nan 0.000 0.485 3 T N 0.173 114.732 114.554 0.008 0.000 3.038 3 T HA -0.029 4.321 4.350 -0.000 0.000 0.244 3 T C 0.454 175.158 174.700 0.007 0.000 1.016 3 T CA 0.061 62.165 62.100 0.005 0.000 1.098 3 T CB 0.035 68.905 68.868 0.002 0.000 0.954 3 T HN 0.444 nan 8.240 nan 0.000 0.469 4 N N 2.469 121.175 118.700 0.010 0.000 2.438 4 N HA 0.090 4.830 4.740 -0.000 0.000 0.267 4 N C -2.155 173.360 175.510 0.008 0.000 1.222 4 N CA -1.581 51.475 53.050 0.010 0.000 0.930 4 N CB 1.638 40.134 38.487 0.014 0.000 1.083 4 N HN 0.053 nan 8.380 nan 0.000 0.476 5 P HA -0.018 nan 4.420 nan 0.000 0.221 5 P C 0.908 178.208 177.300 -0.000 0.000 1.150 5 P CA 1.094 64.195 63.100 0.002 0.000 0.800 5 P CB 0.375 32.075 31.700 0.001 0.000 0.787 6 R N -0.872 119.628 120.500 0.000 0.000 2.062 6 R HA -0.031 4.309 4.340 -0.000 0.000 0.229 6 R C 2.128 178.425 176.300 -0.006 0.000 1.128 6 R CA 0.888 56.986 56.100 -0.003 0.000 0.960 6 R CB -1.425 28.875 30.300 -0.000 0.000 0.855 6 R HN 0.162 nan 8.270 nan 0.000 0.432 7 L N 1.225 122.449 121.223 0.002 0.000 2.083 7 L HA -0.124 4.216 4.340 -0.000 0.000 0.209 7 L C 1.992 178.861 176.870 -0.001 0.000 1.083 7 L CA 1.751 56.592 54.840 0.003 0.000 0.752 7 L CB -0.488 41.584 42.059 0.023 0.000 0.899 7 L HN 0.001 nan 8.230 nan 0.000 0.433 8 S N -0.829 114.872 115.700 0.002 0.000 2.353 8 S HA -0.190 4.280 4.470 -0.000 0.000 0.222 8 S C 2.014 176.609 174.600 -0.008 0.000 1.035 8 S CA 1.572 59.772 58.200 0.001 0.000 1.025 8 S CB -0.442 62.759 63.200 0.002 0.000 0.902 8 S HN 0.577 nan 8.310 nan 0.000 0.440 9 S N 1.512 117.205 115.700 -0.012 0.000 2.359 9 S HA -0.095 4.375 4.470 -0.000 0.000 0.224 9 S C 1.841 176.422 174.600 -0.032 0.000 1.035 9 S CA 1.187 59.375 58.200 -0.020 0.000 1.018 9 S CB -0.579 62.609 63.200 -0.020 0.000 0.876 9 S HN 0.371 nan 8.310 nan 0.000 0.448 10 L N 2.154 123.356 121.223 -0.036 0.000 2.013 10 L HA -0.102 4.238 4.340 -0.000 0.000 0.212 10 L C 1.894 178.729 176.870 -0.058 0.000 1.073 10 L CA 1.737 56.542 54.840 -0.057 0.000 0.753 10 L CB -0.771 41.256 42.059 -0.054 0.000 0.890 10 L HN 0.333 nan 8.230 nan 0.000 0.432 11 I N -0.422 120.126 120.570 -0.036 0.000 2.286 11 I HA -0.283 3.887 4.170 -0.000 0.000 0.248 11 I C 2.545 178.650 176.117 -0.019 0.000 1.115 11 I CA 1.171 62.457 61.300 -0.024 0.000 1.392 11 I CB -0.660 37.335 38.000 -0.008 0.000 1.065 11 I HN 0.403 nan 8.210 nan 0.000 0.418 12 A N 0.300 123.108 122.820 -0.019 0.000 1.969 12 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 12 A C 1.899 179.467 177.584 -0.025 0.000 1.169 12 A CA 1.724 53.752 52.037 -0.015 0.000 0.635 12 A CB -0.407 18.585 19.000 -0.013 0.000 0.810 12 A HN 0.337 nan 8.150 nan 0.000 0.445 13 D N -0.012 120.359 120.400 -0.048 0.000 2.149 13 D HA -0.041 4.599 4.640 -0.000 0.000 0.201 13 D C 1.891 178.133 176.300 -0.097 0.000 0.972 13 D CA 0.729 54.685 54.000 -0.073 0.000 0.835 13 D CB -0.268 40.473 40.800 -0.099 0.000 0.966 13 D HN 0.430 nan 8.370 nan 0.000 0.476 14 L N 0.623 121.789 121.223 -0.095 0.000 2.131 14 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 14 L C 2.319 179.213 176.870 0.039 0.000 1.092 14 L CA 1.142 55.937 54.840 -0.075 0.000 0.759 14 L CB -0.106 41.939 42.059 -0.023 0.000 0.903 14 L HN -0.038 nan 8.230 nan 0.000 0.435 15 K N -0.833 119.583 120.400 0.026 0.000 1.991 15 K HA -0.132 4.188 4.320 -0.000 0.000 0.207 15 K C 2.341 178.968 176.600 0.046 0.000 1.045 15 K CA 1.406 57.721 56.287 0.046 0.000 0.937 15 K CB -0.394 32.122 32.500 0.027 0.000 0.720 15 K HN 0.052 nan 8.250 nan 0.000 0.438 16 S N 0.770 116.482 115.700 0.019 0.000 2.400 16 S HA -0.268 4.202 4.470 -0.000 0.000 0.234 16 S C 1.979 176.602 174.600 0.038 0.000 1.049 16 S CA 1.585 59.795 58.200 0.018 0.000 1.039 16 S CB -0.263 62.936 63.200 -0.002 0.000 0.856 16 S HN 0.397 nan 8.310 nan 0.000 0.465 17 A N 1.230 124.078 122.820 0.046 0.000 1.854 17 A HA 0.336 4.656 4.320 -0.000 0.000 0.214 17 A C 2.539 180.239 177.584 0.194 0.000 1.192 17 A CA 1.686 53.789 52.037 0.110 0.000 0.611 17 A CB -1.530 17.506 19.000 0.060 0.000 0.832 17 A HN 0.835 nan 8.150 nan 0.000 0.442 18 A N -0.160 122.792 122.820 0.220 0.000 1.948 18 A HA -0.221 4.099 4.320 -0.000 0.000 0.220 18 A C 2.260 179.900 177.584 0.093 0.000 1.177 18 A CA 1.880 54.021 52.037 0.173 0.000 0.636 18 A CB -0.418 18.672 19.000 0.150 0.000 0.815 18 A HN 0.590 nan 8.150 nan 0.000 0.449 19 R N -0.834 119.710 120.500 0.075 0.000 2.057 19 R HA 0.033 4.373 4.340 -0.000 0.000 0.224 19 R C 2.600 178.927 176.300 0.044 0.000 1.136 19 R CA 1.303 57.431 56.100 0.047 0.000 0.968 19 R CB -0.405 29.917 30.300 0.036 0.000 0.863 19 R HN 0.477 nan 8.270 nan 0.000 0.433 20 S N 0.744 116.473 115.700 0.049 0.000 2.361 20 S HA -0.055 4.415 4.470 -0.000 0.000 0.214 20 S C 1.246 175.875 174.600 0.049 0.000 1.034 20 S CA 0.962 59.188 58.200 0.042 0.000 1.025 20 S CB -0.171 63.052 63.200 0.039 0.000 0.996 20 S HN 0.191 nan 8.310 nan 0.000 0.422 21 S N 0.379 116.122 115.700 0.072 0.000 2.618 21 S HA 0.367 4.837 4.470 -0.000 0.000 0.254 21 S C 1.569 176.207 174.600 0.063 0.000 1.284 21 S CA 0.023 58.269 58.200 0.076 0.000 0.975 21 S CB -0.137 63.135 63.200 0.120 0.000 1.022 21 S HN 0.573 nan 8.310 nan 0.000 0.571 22 G N -0.485 108.343 108.800 0.046 0.000 2.986 22 G HA2 0.347 4.306 3.960 -0.000 0.000 0.213 22 G HA3 0.347 4.306 3.960 -0.000 0.000 0.213 22 G C 0.625 175.513 174.900 -0.021 0.000 1.156 22 G CA 0.051 45.157 45.100 0.010 0.000 0.763 22 G HN 0.838 nan 8.290 nan 0.000 0.547 23 G N 0.256 109.053 108.800 -0.005 0.000 2.138 23 G HA2 0.358 4.318 3.960 -0.000 0.000 0.244 23 G HA3 0.358 4.318 3.960 -0.000 0.000 0.244 23 G C 0.911 175.734 174.900 -0.129 0.000 1.166 23 G CA 0.426 45.430 45.100 -0.159 0.000 0.902 23 G HN 0.478 nan 8.290 nan 0.000 0.460 24 A N 2.209 124.899 122.820 -0.217 0.000 2.108 24 A HA 0.247 4.567 4.320 -0.000 0.000 0.206 24 A C 2.392 179.882 177.584 -0.156 0.000 1.212 24 A CA 1.159 53.118 52.037 -0.129 0.000 0.843 24 A CB -0.065 18.866 19.000 -0.114 0.000 0.902 24 A HN 1.212 nan 8.150 nan 0.000 0.477 25 V N -3.053 116.660 119.914 -0.334 0.000 2.343 25 V HA -0.277 3.843 4.120 -0.000 0.000 0.247 25 V C 2.201 178.256 176.094 -0.066 0.000 1.051 25 V CA 1.591 63.703 62.300 -0.314 0.000 1.036 25 V CB -1.818 29.638 31.823 -0.611 0.000 0.654 25 V HN 0.702 nan 8.190 nan 0.000 0.451 26 W N 1.532 122.822 121.300 -0.017 0.000 2.318 26 W HA -0.056 4.604 4.660 -0.000 0.000 0.313 26 W C 2.713 179.219 176.519 -0.021 0.000 1.221 26 W CA 0.622 57.957 57.345 -0.017 0.000 1.266 26 W CB -0.829 28.624 29.460 -0.011 0.000 1.150 26 W HN 0.374 nan 8.180 nan 0.000 0.496 27 G N -0.477 108.450 108.800 0.212 0.000 2.443 27 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.219 27 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.219 27 G C 0.850 175.791 174.900 0.069 0.000 1.131 27 G CA 1.375 46.542 45.100 0.111 0.000 0.775 27 G HN 0.176 nan 8.290 nan 0.000 0.547 28 D N -0.278 120.154 120.400 0.053 0.000 2.123 28 D HA -0.055 4.585 4.640 -0.000 0.000 0.200 28 D C 2.681 179.001 176.300 0.033 0.000 0.976 28 D CA 0.492 54.504 54.000 0.021 0.000 0.831 28 D CB 0.078 40.869 40.800 -0.014 0.000 0.974 28 D HN 0.120 nan 8.370 nan 0.000 0.469 29 V N 0.595 120.554 119.914 0.075 0.000 2.427 29 V HA -0.160 3.960 4.120 -0.000 0.000 0.248 29 V C 2.406 178.514 176.094 0.022 0.000 1.051 29 V CA 1.584 63.921 62.300 0.062 0.000 1.048 29 V CB -0.697 31.219 31.823 0.154 0.000 0.666 29 V HN 0.241 nan 8.190 nan 0.000 0.456 30 A N -0.181 122.670 122.820 0.051 0.000 1.902 30 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 30 A C 2.163 179.754 177.584 0.012 0.000 1.181 30 A CA 1.912 53.963 52.037 0.023 0.000 0.623 30 A CB -0.494 18.531 19.000 0.041 0.000 0.818 30 A HN 0.595 nan 8.150 nan 0.000 0.443 31 E N -1.186 119.025 120.200 0.019 0.000 2.204 31 E HA -0.196 4.154 4.350 -0.000 0.000 0.195 31 E C 2.201 178.811 176.600 0.016 0.000 0.990 31 E CA 1.110 57.521 56.400 0.018 0.000 0.821 31 E CB -0.022 29.688 29.700 0.017 0.000 0.750 31 E HN 0.475 nan 8.360 nan 0.000 0.477 32 R N 0.946 121.443 120.500 -0.004 0.000 2.100 32 R HA 0.015 4.355 4.340 -0.000 0.000 0.220 32 R C 1.861 178.132 176.300 -0.049 0.000 1.091 32 R CA 0.981 57.074 56.100 -0.011 0.000 0.986 32 R CB -0.496 29.781 30.300 -0.038 0.000 0.888 32 R HN 0.141 nan 8.270 nan 0.000 0.444 33 L N 0.365 121.498 121.223 -0.150 0.000 2.141 33 L HA -0.036 4.304 4.340 -0.000 0.000 0.209 33 L C 2.188 179.125 176.870 0.112 0.000 1.094 33 L CA 1.505 56.185 54.840 -0.265 0.000 0.763 33 L CB -0.421 41.516 42.059 -0.204 0.000 0.908 33 L HN 0.308 nan 8.230 nan 0.000 0.437 34 E N 0.187 120.432 120.200 0.074 0.000 2.153 34 E HA -0.114 4.236 4.350 -0.000 0.000 0.194 34 E C 0.684 177.354 176.600 0.116 0.000 0.988 34 E CA 0.671 57.122 56.400 0.086 0.000 0.811 34 E CB 0.204 29.931 29.700 0.046 0.000 0.746 34 E HN 0.395 nan 8.360 nan 0.000 0.466 35 K N 1.018 121.502 120.400 0.140 0.000 2.230 35 K HA 0.088 4.408 4.320 -0.000 0.000 0.253 35 K C -2.466 174.196 176.600 0.104 0.000 1.008 35 K CA -1.610 54.744 56.287 0.113 0.000 0.910 35 K CB -0.044 32.518 32.500 0.103 0.000 0.994 35 K HN -0.166 nan 8.250 nan 0.000 0.495 36 P HA -0.083 nan 4.420 nan 0.000 0.264 36 P C -0.012 177.074 177.300 -0.357 0.000 1.179 36 P CA 0.531 63.562 63.100 -0.115 0.000 0.763 36 P CB 0.441 32.099 31.700 -0.070 0.000 0.806 37 R N 2.851 123.051 120.500 -0.500 0.000 2.105 37 R HA -0.216 4.123 4.340 -0.000 0.000 0.239 37 R C 2.273 178.313 176.300 -0.433 0.000 1.135 37 R CA 1.772 57.394 56.100 -0.797 0.000 0.967 37 R CB -0.378 29.695 30.300 -0.377 0.000 0.861 37 R HN 0.563 nan 8.270 nan 0.000 0.442 38 R N 0.528 120.899 120.500 -0.216 0.000 2.193 38 R HA -0.076 4.264 4.340 -0.000 0.000 0.229 38 R C 1.650 177.917 176.300 -0.056 0.000 1.110 38 R CA 1.852 57.890 56.100 -0.103 0.000 0.988 38 R CB -0.603 29.658 30.300 -0.065 0.000 0.871 38 R HN 0.194 nan 8.270 nan 0.000 0.458 39 T N -2.729 111.795 114.554 -0.050 0.000 3.081 39 T HA 0.040 4.390 4.350 -0.000 0.000 0.255 39 T C 0.557 175.339 174.700 0.136 0.000 1.113 39 T CA -0.180 61.944 62.100 0.040 0.000 1.082 39 T CB -0.441 68.462 68.868 0.058 0.000 0.939 39 T HN 0.371 nan 8.240 nan 0.000 0.506 40 H N 1.374 120.437 119.070 -0.011 0.000 2.913 40 H HA 0.446 5.002 4.556 -0.000 0.000 0.365 40 H C 0.643 175.960 175.328 -0.018 0.000 1.155 40 H CA -0.472 55.567 56.048 -0.015 0.000 1.417 40 H CB 0.457 30.208 29.762 -0.019 0.000 1.386 40 H HN 0.438 nan 8.280 nan 0.000 0.614 41 A N 2.030 124.902 122.820 0.088 0.000 2.354 41 A HA 0.179 4.499 4.320 -0.000 0.000 0.269 41 A C -0.193 177.404 177.584 0.020 0.000 1.109 41 A CA -0.484 51.572 52.037 0.031 0.000 0.800 41 A CB 0.223 19.220 19.000 -0.005 0.000 1.045 41 A HN 0.812 nan 8.150 nan 0.000 0.489 42 E N 1.662 121.871 120.200 0.016 0.000 2.518 42 E HA 0.419 4.769 4.350 -0.000 0.000 0.240 42 E C -1.420 175.187 176.600 0.011 0.000 0.996 42 E CA -0.379 56.026 56.400 0.010 0.000 0.768 42 E CB 1.674 31.384 29.700 0.016 0.000 1.329 42 E HN 0.375 nan 8.360 nan 0.000 0.408 43 V N 2.518 122.436 119.914 0.005 0.000 2.459 43 V HA 0.330 4.450 4.120 -0.000 0.000 0.295 43 V C 0.198 176.311 176.094 0.032 0.000 1.029 43 V CA -1.061 61.252 62.300 0.022 0.000 0.874 43 V CB 1.541 33.377 31.823 0.023 0.000 0.985 43 V HN 0.560 nan 8.190 nan 0.000 0.438 44 N N 2.524 121.250 118.700 0.043 0.000 2.489 44 N HA 0.457 5.197 4.740 -0.000 0.000 0.284 44 N C 1.149 176.693 175.510 0.057 0.000 1.158 44 N CA -0.608 52.470 53.050 0.047 0.000 0.965 44 N CB 2.204 40.715 38.487 0.040 0.000 1.195 44 N HN 0.507 nan 8.380 nan 0.000 0.506 45 L N 0.770 122.028 121.223 0.058 0.000 2.051 45 L HA -0.190 4.150 4.340 -0.000 0.000 0.214 45 L C 2.381 179.278 176.870 0.046 0.000 1.076 45 L CA 1.741 56.616 54.840 0.058 0.000 0.758 45 L CB -0.893 41.197 42.059 0.051 0.000 0.890 45 L HN 0.699 nan 8.230 nan 0.000 0.433 46 G N -0.318 108.503 108.800 0.035 0.000 2.507 46 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.221 46 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.221 46 G C 1.792 176.706 174.900 0.022 0.000 1.119 46 G CA 1.027 46.139 45.100 0.020 0.000 0.751 46 G HN 0.345 nan 8.290 nan 0.000 0.574 47 R N -0.201 120.335 120.500 0.061 0.000 2.127 47 R HA 0.191 4.531 4.340 -0.000 0.000 0.217 47 R C 2.459 178.849 176.300 0.149 0.000 1.074 47 R CA 0.441 56.613 56.100 0.120 0.000 0.991 47 R CB -0.187 30.203 30.300 0.150 0.000 0.895 47 R HN 0.425 nan 8.270 nan 0.000 0.450 48 I N 0.762 121.395 120.570 0.105 0.000 2.252 48 I HA -0.204 3.966 4.170 -0.000 0.000 0.245 48 I C 2.288 178.447 176.117 0.070 0.000 1.102 48 I CA 1.186 62.550 61.300 0.107 0.000 1.385 48 I CB -0.294 37.761 38.000 0.092 0.000 1.064 48 I HN 0.207 nan 8.210 nan 0.000 0.414 49 E N 1.637 121.855 120.200 0.031 0.000 2.118 49 E HA -0.278 4.072 4.350 -0.000 0.000 0.195 49 E C 2.236 178.801 176.600 -0.058 0.000 0.992 49 E CA 1.541 57.938 56.400 -0.004 0.000 0.804 49 E CB -0.227 29.466 29.700 -0.012 0.000 0.741 49 E HN 0.245 nan 8.360 nan 0.000 0.458 50 R N -1.482 118.939 120.500 -0.131 0.000 2.115 50 R HA -0.089 4.251 4.340 -0.000 0.000 0.226 50 R C 0.886 176.900 176.300 -0.476 0.000 1.100 50 R CA 1.380 57.257 56.100 -0.372 0.000 0.980 50 R CB -0.016 29.917 30.300 -0.612 0.000 0.875 50 R HN 0.335 nan 8.270 nan 0.000 0.445 51 Y N -1.393 118.916 120.300 0.015 0.000 2.588 51 Y HA 0.448 4.998 4.550 -0.000 0.000 0.247 51 Y C 0.230 176.140 175.900 0.016 0.000 1.157 51 Y CA -0.451 57.657 58.100 0.013 0.000 1.215 51 Y CB 0.922 39.388 38.460 0.010 0.000 1.245 51 Y HN 0.028 nan 8.280 nan 0.000 0.534 52 A N 1.413 124.311 122.820 0.130 0.000 2.279 52 A HA 0.702 5.022 4.320 -0.000 0.000 0.303 52 A C -0.279 177.344 177.584 0.065 0.000 1.108 52 A CA -0.465 51.630 52.037 0.096 0.000 0.830 52 A CB 0.659 19.708 19.000 0.082 0.000 1.106 52 A HN 0.379 nan 8.150 nan 0.000 0.493 53 Q N 0.789 120.624 119.800 0.059 0.000 2.359 53 Q HA 0.547 4.887 4.340 -0.000 0.000 0.274 53 Q C -1.044 174.980 176.000 0.040 0.000 1.074 53 Q CA -0.741 55.088 55.803 0.044 0.000 0.810 53 Q CB 1.433 30.198 28.738 0.046 0.000 1.342 53 Q HN 0.678 nan 8.270 nan 0.000 0.427 54 E N 1.393 121.610 120.200 0.028 0.000 2.436 54 E HA -0.098 4.252 4.350 -0.000 0.000 0.262 54 E C -0.459 176.152 176.600 0.019 0.000 1.063 54 E CA 0.712 57.124 56.400 0.021 0.000 0.944 54 E CB 0.265 29.973 29.700 0.012 0.000 0.950 54 E HN 0.718 nan 8.360 nan 0.000 0.444 55 D N 1.157 121.564 120.400 0.011 0.000 3.059 55 D HA -0.209 4.431 4.640 -0.000 0.000 0.220 55 D C -0.335 175.974 176.300 0.015 0.000 1.169 55 D CA 1.269 55.265 54.000 -0.006 0.000 0.902 55 D CB -0.691 40.088 40.800 -0.035 0.000 1.116 55 D HN 0.536 nan 8.370 nan 0.000 0.417 56 E N 0.571 120.799 120.200 0.047 0.000 2.279 56 E HA 0.227 4.577 4.350 -0.000 0.000 0.252 56 E C -0.873 175.771 176.600 0.074 0.000 0.894 56 E CA -0.319 56.128 56.400 0.078 0.000 0.785 56 E CB 0.910 30.657 29.700 0.078 0.000 1.237 56 E HN -0.166 nan 8.360 nan 0.000 0.418 57 T N 2.642 117.247 114.554 0.085 0.000 2.867 57 T HA 0.039 4.389 4.350 -0.000 0.000 0.297 57 T C 0.147 174.900 174.700 0.090 0.000 0.989 57 T CA -0.067 62.090 62.100 0.095 0.000 1.159 57 T CB 0.599 69.540 68.868 0.122 0.000 0.928 57 T HN 0.192 nan 8.240 nan 0.000 0.538 58 V N 5.436 125.408 119.914 0.097 0.000 2.408 58 V HA 0.177 4.297 4.120 -0.000 0.000 0.267 58 V C 0.296 176.451 176.094 0.103 0.000 1.047 58 V CA -0.370 61.984 62.300 0.090 0.000 0.937 58 V CB 1.222 33.102 31.823 0.096 0.000 0.999 58 V HN 0.643 nan 8.190 nan 0.000 0.472 59 V N 6.876 126.839 119.914 0.082 0.000 2.328 59 V HA 0.328 4.448 4.120 -0.000 0.000 0.278 59 V C -0.064 176.061 176.094 0.052 0.000 1.021 59 V CA -0.400 61.960 62.300 0.101 0.000 0.838 59 V CB 1.872 33.773 31.823 0.129 0.000 0.999 59 V HN 0.607 nan 8.190 nan 0.000 0.447 60 V N 8.794 128.722 119.914 0.024 0.000 2.350 60 V HA 0.327 4.447 4.120 -0.000 0.000 0.276 60 V C -1.628 174.438 176.094 -0.046 0.000 1.028 60 V CA -1.466 60.819 62.300 -0.024 0.000 0.860 60 V CB 1.849 33.632 31.823 -0.068 0.000 0.990 60 V HN 0.754 nan 8.190 nan 0.000 0.453 61 P HA 0.271 nan 4.420 nan 0.000 0.228 61 P C 0.400 177.621 177.300 -0.131 0.000 1.748 61 P CA 0.580 63.635 63.100 -0.075 0.000 0.909 61 P CB 0.539 32.206 31.700 -0.055 0.000 1.882 62 G N -0.057 108.668 108.800 -0.124 0.000 2.725 62 G HA2 0.205 4.165 3.960 -0.000 0.000 0.098 62 G HA3 0.205 4.165 3.960 -0.000 0.000 0.098 62 G C -1.608 173.214 174.900 -0.131 0.000 1.188 62 G CA -0.386 44.651 45.100 -0.105 0.000 1.237 62 G HN 0.214 nan 8.290 nan 0.000 0.596 63 K N 0.058 120.395 120.400 -0.105 0.000 2.371 63 K HA 0.671 4.991 4.320 -0.000 0.000 0.251 63 K C -1.290 175.225 176.600 -0.141 0.000 0.934 63 K CA -0.564 55.629 56.287 -0.157 0.000 0.798 63 K CB 2.515 34.969 32.500 -0.076 0.000 1.204 63 K HN 0.276 nan 8.250 nan 0.000 0.427 64 V N 5.351 125.136 119.914 -0.216 0.000 2.439 64 V HA 0.396 4.516 4.120 -0.000 0.000 0.282 64 V C -0.013 176.099 176.094 0.030 0.000 1.039 64 V CA -0.735 61.520 62.300 -0.074 0.000 0.913 64 V CB 1.041 32.842 31.823 -0.037 0.000 0.983 64 V HN 0.651 nan 8.190 nan 0.000 0.460 65 L N 2.980 124.231 121.223 0.046 0.000 2.313 65 L HA 0.628 4.968 4.340 -0.000 0.000 0.268 65 L C 1.435 178.345 176.870 0.067 0.000 1.010 65 L CA -0.609 54.265 54.840 0.056 0.000 0.814 65 L CB 1.425 43.505 42.059 0.036 0.000 1.304 65 L HN 0.717 nan 8.230 nan 0.000 0.441 66 G N -0.104 108.732 108.800 0.060 0.000 3.262 66 G HA2 0.029 3.989 3.960 -0.000 0.000 0.228 66 G HA3 0.029 3.989 3.960 -0.000 0.000 0.228 66 G C 0.401 175.325 174.900 0.039 0.000 1.197 66 G CA -0.055 45.077 45.100 0.053 0.000 0.819 66 G HN 0.425 nan 8.290 nan 0.000 0.531 67 S N 0.056 115.777 115.700 0.036 0.000 2.565 67 S HA 0.590 5.060 4.470 -0.000 0.000 0.276 67 S C 0.845 175.462 174.600 0.028 0.000 1.326 67 S CA 0.577 58.794 58.200 0.028 0.000 1.045 67 S CB 0.977 64.192 63.200 0.026 0.000 0.918 67 S HN 1.271 nan 8.310 nan 0.000 0.505 68 G N 1.159 109.972 108.800 0.021 0.000 2.760 68 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.246 68 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.246 68 G C -1.045 173.865 174.900 0.017 0.000 1.359 68 G CA -0.536 44.575 45.100 0.017 0.000 0.861 68 G HN 0.929 nan 8.290 nan 0.000 0.541 69 V N 0.023 119.944 119.914 0.012 0.000 2.628 69 V HA 0.760 4.880 4.120 -0.000 0.000 0.306 69 V C -0.024 176.076 176.094 0.011 0.000 1.045 69 V CA -0.636 61.670 62.300 0.011 0.000 0.905 69 V CB 1.622 33.448 31.823 0.004 0.000 0.997 69 V HN 1.217 nan 8.190 nan 0.000 0.436 70 L N 3.465 124.697 121.223 0.014 0.000 2.343 70 L HA 0.516 4.856 4.340 -0.000 0.000 0.278 70 L C 0.445 177.321 176.870 0.010 0.000 0.996 70 L CA 0.647 55.496 54.840 0.016 0.000 0.831 70 L CB 1.756 43.832 42.059 0.029 0.000 1.232 70 L HN 0.728 nan 8.230 nan 0.000 0.413 71 Q N 2.404 122.207 119.800 0.006 0.000 2.423 71 Q HA 0.228 4.567 4.340 -0.000 0.000 0.231 71 Q C -0.140 175.863 176.000 0.005 0.000 0.894 71 Q CA 0.041 55.846 55.803 0.003 0.000 0.938 71 Q CB 0.585 29.322 28.738 -0.002 0.000 1.079 71 Q HN 0.558 nan 8.270 nan 0.000 0.552 72 K N 1.982 122.386 120.400 0.007 0.000 2.414 72 K HA -0.032 4.288 4.320 -0.000 0.000 0.272 72 K C -0.459 176.149 176.600 0.014 0.000 0.993 72 K CA 0.204 56.497 56.287 0.010 0.000 0.964 72 K CB 0.330 32.838 32.500 0.015 0.000 0.925 72 K HN -0.050 nan 8.250 nan 0.000 0.487 73 D N 3.110 123.517 120.400 0.012 0.000 2.522 73 D HA 0.131 4.771 4.640 -0.000 0.000 0.218 73 D C -0.790 175.521 176.300 0.018 0.000 1.149 73 D CA -0.521 53.486 54.000 0.011 0.000 0.981 73 D CB 0.094 40.898 40.800 0.006 0.000 1.041 73 D HN 0.252 nan 8.370 nan 0.000 0.518 74 V N 0.166 120.096 119.914 0.027 0.000 2.919 74 V HA 0.660 4.780 4.120 -0.000 0.000 0.316 74 V C 0.300 176.421 176.094 0.046 0.000 1.077 74 V CA -0.857 61.466 62.300 0.039 0.000 0.977 74 V CB 1.823 33.677 31.823 0.052 0.000 1.039 74 V HN 0.183 nan 8.190 nan 0.000 0.441 75 T N 2.901 117.489 114.554 0.056 0.000 2.762 75 T HA 0.516 4.866 4.350 -0.000 0.000 0.303 75 T C -0.192 174.572 174.700 0.106 0.000 0.977 75 T CA -0.104 62.036 62.100 0.067 0.000 0.961 75 T CB 0.709 69.616 68.868 0.064 0.000 0.944 75 T HN 0.646 nan 8.240 nan 0.000 0.481 76 V N 3.273 123.270 119.914 0.137 0.000 2.407 76 V HA 0.702 4.822 4.120 -0.000 0.000 0.278 76 V C 0.314 176.596 176.094 0.314 0.000 1.037 76 V CA -0.869 61.561 62.300 0.216 0.000 0.900 76 V CB 1.142 33.135 31.823 0.282 0.000 0.983 76 V HN 0.972 nan 8.190 nan 0.000 0.459 77 A N 4.319 127.290 122.820 0.251 0.000 2.304 77 A HA 0.951 5.271 4.320 -0.000 0.000 0.314 77 A C -0.099 177.543 177.584 0.097 0.000 1.187 77 A CA -0.052 52.132 52.037 0.246 0.000 0.810 77 A CB 1.245 20.365 19.000 0.200 0.000 1.183 77 A HN 1.304 nan 8.150 nan 0.000 0.487 78 A N 1.616 124.404 122.820 -0.054 0.000 2.564 78 A HA 0.683 5.003 4.320 -0.000 0.000 0.288 78 A C 0.644 178.074 177.584 -0.257 0.000 1.164 78 A CA -0.091 51.752 52.037 -0.323 0.000 0.712 78 A CB 0.192 18.720 19.000 -0.787 0.000 1.303 78 A HN 1.079 nan 8.150 nan 0.000 0.418 79 V N 0.020 119.793 119.914 -0.234 0.000 2.453 79 V HA 0.077 4.197 4.120 -0.000 0.000 0.247 79 V C 0.599 176.619 176.094 -0.122 0.000 1.048 79 V CA 2.434 64.652 62.300 -0.137 0.000 1.049 79 V CB -0.688 31.067 31.823 -0.112 0.000 0.672 79 V HN 0.894 nan 8.190 nan 0.000 0.457 80 D N -2.599 117.649 120.400 -0.254 0.000 2.648 80 D HA 0.424 5.064 4.640 -0.000 0.000 0.244 80 D C -1.761 174.329 176.300 -0.350 0.000 1.244 80 D CA -0.571 53.348 54.000 -0.135 0.000 0.772 80 D CB 1.558 42.347 40.800 -0.019 0.000 1.379 80 D HN -0.070 nan 8.370 nan 0.000 0.428 81 F N 0.572 120.530 119.950 0.014 0.000 2.563 81 F HA 0.466 4.993 4.527 -0.000 0.000 0.316 81 F C 0.765 176.574 175.800 0.014 0.000 1.076 81 F CA -0.943 57.066 58.000 0.016 0.000 0.921 81 F CB 1.958 40.967 39.000 0.014 0.000 1.209 81 F HN 0.191 nan 8.300 nan 0.000 0.462 82 S N 0.435 116.250 115.700 0.191 0.000 2.576 82 S HA 0.337 4.807 4.470 -0.000 0.000 0.276 82 S C 1.277 175.948 174.600 0.118 0.000 1.339 82 S CA -0.166 58.104 58.200 0.117 0.000 1.039 82 S CB 1.223 64.472 63.200 0.081 0.000 0.902 82 S HN 0.972 nan 8.310 nan 0.000 0.516 83 G N 1.832 110.679 108.800 0.077 0.000 2.505 83 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.220 83 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.220 83 G C 1.262 176.188 174.900 0.042 0.000 1.145 83 G CA 1.465 46.596 45.100 0.052 0.000 0.761 83 G HN 0.758 nan 8.290 nan 0.000 0.571 84 T N 1.276 115.858 114.554 0.046 0.000 2.737 84 T HA 0.083 4.433 4.350 -0.000 0.000 0.265 84 T C 2.839 177.567 174.700 0.047 0.000 1.038 84 T CA 1.548 63.670 62.100 0.037 0.000 1.144 84 T CB -0.414 68.475 68.868 0.035 0.000 0.866 84 T HN 0.411 nan 8.240 nan 0.000 0.434 85 A N 1.524 124.392 122.820 0.081 0.000 1.859 85 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 85 A C 2.155 179.786 177.584 0.078 0.000 1.198 85 A CA 2.245 54.350 52.037 0.114 0.000 0.629 85 A CB -0.913 18.206 19.000 0.198 0.000 0.830 85 A HN 0.627 nan 8.150 nan 0.000 0.446 86 E N -1.194 119.038 120.200 0.054 0.000 2.171 86 E HA -0.190 4.160 4.350 -0.000 0.000 0.197 86 E C 1.915 178.456 176.600 -0.098 0.000 0.997 86 E CA 1.728 58.047 56.400 -0.134 0.000 0.810 86 E CB -0.161 29.443 29.700 -0.159 0.000 0.738 86 E HN 0.593 nan 8.360 nan 0.000 0.467 87 T N 0.316 114.849 114.554 -0.036 0.000 2.732 87 T HA -0.059 4.291 4.350 -0.000 0.000 0.261 87 T C 1.630 176.317 174.700 -0.022 0.000 1.040 87 T CA 1.181 63.263 62.100 -0.030 0.000 1.145 87 T CB -0.043 68.818 68.868 -0.011 0.000 0.866 87 T HN 0.150 nan 8.240 nan 0.000 0.427 88 K N 0.641 121.039 120.400 -0.003 0.000 2.097 88 K HA -0.001 4.319 4.320 -0.000 0.000 0.206 88 K C 2.183 178.782 176.600 -0.002 0.000 1.049 88 K CA 1.087 57.376 56.287 0.003 0.000 0.933 88 K CB -0.325 32.186 32.500 0.019 0.000 0.717 88 K HN 0.344 nan 8.250 nan 0.000 0.442 89 I N 1.546 122.112 120.570 -0.007 0.000 2.113 89 I HA -0.271 3.899 4.170 -0.000 0.000 0.238 89 I C 1.572 177.668 176.117 -0.035 0.000 1.070 89 I CA 1.251 62.543 61.300 -0.013 0.000 1.332 89 I CB -0.334 37.653 38.000 -0.023 0.000 1.044 89 I HN 0.096 nan 8.210 nan 0.000 0.402 90 D N 0.658 121.018 120.400 -0.066 0.000 2.357 90 D HA -0.190 4.450 4.640 -0.000 0.000 0.216 90 D C 2.115 178.394 176.300 -0.036 0.000 0.973 90 D CA 0.954 54.917 54.000 -0.061 0.000 0.912 90 D CB -0.185 40.568 40.800 -0.079 0.000 0.900 90 D HN 0.534 nan 8.370 nan 0.000 0.501 91 Q N -0.396 119.389 119.800 -0.025 0.000 2.245 91 Q HA -0.017 4.323 4.340 -0.000 0.000 0.201 91 Q C 1.960 177.953 176.000 -0.011 0.000 0.955 91 Q CA 0.837 56.630 55.803 -0.016 0.000 0.870 91 Q CB 0.570 29.302 28.738 -0.011 0.000 0.945 91 Q HN 0.348 nan 8.270 nan 0.000 0.461 92 V N -5.743 114.166 119.914 -0.009 0.000 3.451 92 V HA 0.542 4.662 4.120 -0.000 0.000 0.288 92 V C 0.511 176.604 176.094 -0.002 0.000 1.502 92 V CA 0.354 62.652 62.300 -0.004 0.000 1.026 92 V CB 0.769 32.593 31.823 0.001 0.000 0.840 92 V HN 0.193 nan 8.190 nan 0.000 0.437 93 G N 0.002 108.797 108.800 -0.007 0.000 2.894 93 G HA2 0.570 4.530 3.960 -0.000 0.000 0.164 93 G HA3 0.570 4.530 3.960 -0.000 0.000 0.164 93 G C -1.575 173.314 174.900 -0.019 0.000 1.180 93 G CA 0.027 45.124 45.100 -0.004 0.000 0.997 93 G HN 0.282 nan 8.290 nan 0.000 0.572 94 E N -0.562 119.628 120.200 -0.017 0.000 2.290 94 E HA 0.591 4.941 4.350 -0.000 0.000 0.274 94 E C -0.892 175.669 176.600 -0.066 0.000 0.889 94 E CA -0.871 55.503 56.400 -0.043 0.000 0.760 94 E CB 2.118 31.805 29.700 -0.022 0.000 1.206 94 E HN 0.734 nan 8.360 nan 0.000 0.419 95 A N 3.166 125.878 122.820 -0.181 0.000 2.292 95 A HA 0.668 4.988 4.320 -0.000 0.000 0.319 95 A C -0.933 176.486 177.584 -0.274 0.000 1.206 95 A CA -0.433 51.367 52.037 -0.394 0.000 0.835 95 A CB 1.018 19.493 19.000 -0.876 0.000 1.164 95 A HN 0.331 nan 8.150 nan 0.000 0.505 96 V N 1.730 121.629 119.914 -0.025 0.000 3.007 96 V HA 0.561 4.681 4.120 -0.000 0.000 0.311 96 V C 0.355 176.615 176.094 0.276 0.000 1.120 96 V CA -0.401 61.950 62.300 0.085 0.000 0.980 96 V CB 2.420 34.293 31.823 0.083 0.000 1.033 96 V HN 1.134 nan 8.190 nan 0.000 0.429 97 S N 2.878 118.684 115.700 0.175 0.000 2.562 97 S HA 0.386 4.856 4.470 -0.000 0.000 0.275 97 S C 0.810 175.441 174.600 0.053 0.000 1.281 97 S CA -0.465 57.832 58.200 0.163 0.000 1.045 97 S CB 1.139 64.395 63.200 0.094 0.000 0.962 97 S HN 0.477 nan 8.310 nan 0.000 0.503 98 L N 2.242 123.467 121.223 0.003 0.000 2.129 98 L HA -0.089 4.251 4.340 -0.000 0.000 0.212 98 L C 2.442 179.196 176.870 -0.194 0.000 1.087 98 L CA 1.806 56.581 54.840 -0.108 0.000 0.757 98 L CB -1.302 40.682 42.059 -0.125 0.000 0.896 98 L HN 0.803 nan 8.230 nan 0.000 0.434 99 E N -1.161 118.967 120.200 -0.121 0.000 2.153 99 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 99 E C 2.240 178.768 176.600 -0.120 0.000 0.988 99 E CA 1.104 57.426 56.400 -0.130 0.000 0.811 99 E CB -0.117 29.540 29.700 -0.073 0.000 0.746 99 E HN 0.576 nan 8.360 nan 0.000 0.466 100 Q N -0.262 119.494 119.800 -0.073 0.000 2.062 100 Q HA 0.021 4.361 4.340 -0.000 0.000 0.196 100 Q C 2.310 178.277 176.000 -0.055 0.000 0.967 100 Q CA 1.039 56.814 55.803 -0.046 0.000 0.832 100 Q CB -0.161 28.573 28.738 -0.007 0.000 0.899 100 Q HN 0.295 nan 8.270 nan 0.000 0.442 101 A N 1.405 124.190 122.820 -0.058 0.000 1.892 101 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 101 A C 2.067 179.575 177.584 -0.127 0.000 1.188 101 A CA 1.436 53.464 52.037 -0.015 0.000 0.631 101 A CB -0.914 18.115 19.000 0.047 0.000 0.822 101 A HN 0.347 nan 8.150 nan 0.000 0.447 102 I N -0.809 119.490 120.570 -0.451 0.000 2.315 102 I HA -0.287 3.883 4.170 -0.000 0.000 0.251 102 I C 2.582 178.582 176.117 -0.194 0.000 1.125 102 I CA 1.965 62.913 61.300 -0.586 0.000 1.392 102 I CB -0.285 37.328 38.000 -0.644 0.000 1.065 102 I HN 0.585 nan 8.210 nan 0.000 0.424 103 E N 0.825 120.956 120.200 -0.115 0.000 2.086 103 E HA -0.149 4.201 4.350 -0.000 0.000 0.190 103 E C 1.840 178.447 176.600 0.012 0.000 0.975 103 E CA 0.652 57.027 56.400 -0.041 0.000 0.813 103 E CB 0.176 29.852 29.700 -0.040 0.000 0.768 103 E HN 0.432 nan 8.360 nan 0.000 0.457 104 N N 0.997 119.714 118.700 0.028 0.000 2.331 104 N HA -0.116 4.624 4.740 -0.000 0.000 0.180 104 N C 0.500 176.071 175.510 0.102 0.000 1.019 104 N CA 0.794 53.878 53.050 0.057 0.000 0.881 104 N CB -0.006 38.516 38.487 0.058 0.000 0.972 104 N HN 0.062 nan 8.380 nan 0.000 0.435 105 N N 0.143 118.941 118.700 0.163 0.000 2.687 105 N HA 0.166 4.906 4.740 -0.000 0.000 0.275 105 N C -2.213 173.535 175.510 0.396 0.000 1.789 105 N CA -1.669 51.529 53.050 0.247 0.000 0.806 105 N CB 0.884 39.542 38.487 0.285 0.000 1.256 105 N HN -0.084 nan 8.380 nan 0.000 0.500 106 P HA -0.091 nan 4.420 nan 0.000 0.221 106 P C 0.301 177.840 177.300 0.398 0.000 1.145 106 P CA 1.080 64.386 63.100 0.344 0.000 0.795 106 P CB 0.590 32.383 31.700 0.154 0.000 0.775 107 E N -0.410 119.928 120.200 0.230 0.000 2.481 107 E HA 0.197 4.547 4.350 -0.000 0.000 0.195 107 E C 1.306 177.882 176.600 -0.039 0.000 1.047 107 E CA 0.481 56.937 56.400 0.093 0.000 0.867 107 E CB -1.138 28.596 29.700 0.056 0.000 0.858 107 E HN 0.218 nan 8.360 nan 0.000 0.513 108 G N 1.676 110.460 108.800 -0.027 0.000 2.386 108 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.295 108 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.295 108 G C 0.086 174.801 174.900 -0.308 0.000 0.979 108 G CA 0.596 45.399 45.100 -0.495 0.000 1.193 108 G HN 0.325 nan 8.290 nan 0.000 0.508 109 S N -0.043 115.594 115.700 -0.105 0.000 2.638 109 S HA 0.668 5.138 4.470 -0.000 0.000 0.298 109 S C 0.421 175.021 174.600 0.000 0.000 1.111 109 S CA -0.397 57.748 58.200 -0.093 0.000 1.027 109 S CB 1.261 64.456 63.200 -0.009 0.000 1.064 109 S HN 0.841 nan 8.310 nan 0.000 0.525 110 H N -1.330 117.707 119.070 -0.055 0.000 2.591 110 H HA -0.114 4.442 4.556 -0.000 0.000 0.325 110 H C -0.675 174.634 175.328 -0.032 0.000 1.096 110 H CA 0.839 56.867 56.048 -0.032 0.000 1.108 110 H CB -1.514 28.243 29.762 -0.009 0.000 1.590 110 H HN 0.617 nan 8.280 nan 0.000 0.399 111 V N 1.349 121.255 119.914 -0.013 0.000 2.925 111 V HA 0.630 4.750 4.120 -0.000 0.000 0.311 111 V C -0.628 175.441 176.094 -0.042 0.000 1.104 111 V CA -0.987 61.299 62.300 -0.024 0.000 0.954 111 V CB 2.726 34.485 31.823 -0.107 0.000 1.022 111 V HN 0.475 nan 8.190 nan 0.000 0.427 112 R N 4.396 124.891 120.500 -0.008 0.000 2.409 112 R HA 0.678 5.018 4.340 -0.000 0.000 0.313 112 R C -1.679 174.616 176.300 -0.009 0.000 0.953 112 R CA -0.327 55.767 56.100 -0.011 0.000 0.849 112 R CB 1.724 32.036 30.300 0.020 0.000 1.171 112 R HN 0.584 nan 8.270 nan 0.000 0.458 113 V N 6.333 126.226 119.914 -0.035 0.000 2.508 113 V HA 0.285 4.405 4.120 -0.000 0.000 0.281 113 V C 0.138 176.214 176.094 -0.030 0.000 1.041 113 V CA -0.063 62.220 62.300 -0.029 0.000 1.016 113 V CB 0.875 32.671 31.823 -0.045 0.000 0.984 113 V HN 0.611 nan 8.190 nan 0.000 0.478 114 I N 6.403 126.966 120.570 -0.012 0.000 2.499 114 I HA 0.596 4.766 4.170 -0.000 0.000 0.288 114 I C 0.036 176.145 176.117 -0.013 0.000 1.048 114 I CA -0.421 60.870 61.300 -0.015 0.000 1.062 114 I CB 1.930 39.949 38.000 0.030 0.000 1.238 114 I HN 0.797 nan 8.210 nan 0.000 0.426 115 R N 0.000 120.484 120.500 -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 56.091 56.100 -0.015 0.000 0.921 115 R CB 0.000 30.288 30.300 -0.020 0.000 0.687 115 R HN 0.000 nan 8.270 nan 0.000 0.535