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 1kqs_1_N 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 0.000 174.601 174.600 0.002 0.000 1.055 1 S CA 0.000 58.201 58.200 0.002 0.000 1.107 1 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 2 K N 0.990 121.394 120.400 0.007 0.000 2.202 2 K HA 0.489 4.809 4.320 -0.000 0.000 0.264 2 K C 0.740 177.343 176.600 0.005 0.000 1.010 2 K CA -0.142 56.150 56.287 0.009 0.000 0.940 2 K CB 1.117 33.629 32.500 0.020 0.000 0.983 2 K HN 0.224 nan 8.250 nan 0.000 0.475 3 T N 0.190 114.746 114.554 0.003 0.000 3.000 3 T HA -0.024 4.326 4.350 -0.000 0.000 0.248 3 T C 0.457 175.160 174.700 0.004 0.000 1.034 3 T CA 0.065 62.166 62.100 0.002 0.000 1.060 3 T CB 0.049 68.916 68.868 -0.001 0.000 0.983 3 T HN 0.409 nan 8.240 nan 0.000 0.482 4 N N 2.486 121.190 118.700 0.007 0.000 2.431 4 N HA 0.099 4.839 4.740 -0.000 0.000 0.265 4 N C -2.120 173.394 175.510 0.007 0.000 1.184 4 N CA -1.634 51.421 53.050 0.008 0.000 0.943 4 N CB 1.660 40.154 38.487 0.012 0.000 1.080 4 N HN 0.054 nan 8.380 nan 0.000 0.477 5 P HA -0.070 nan 4.420 nan 0.000 0.217 5 P C 1.092 178.392 177.300 0.000 0.000 1.150 5 P CA 1.181 64.282 63.100 0.002 0.000 0.832 5 P CB 0.377 32.077 31.700 0.001 0.000 0.787 6 R N -0.676 119.825 120.500 0.001 0.000 2.061 6 R HA -0.089 4.251 4.340 -0.000 0.000 0.230 6 R C 2.243 178.540 176.300 -0.004 0.000 1.140 6 R CA 1.183 57.282 56.100 -0.003 0.000 0.940 6 R CB -1.714 28.586 30.300 0.000 0.000 0.839 6 R HN 0.177 nan 8.270 nan 0.000 0.429 7 L N 1.164 122.389 121.223 0.003 0.000 2.129 7 L HA -0.185 4.155 4.340 -0.000 0.000 0.212 7 L C 2.431 179.303 176.870 0.005 0.000 1.087 7 L CA 1.835 56.680 54.840 0.007 0.000 0.757 7 L CB -0.556 41.520 42.059 0.028 0.000 0.896 7 L HN 0.081 nan 8.230 nan 0.000 0.434 8 S N -1.533 114.170 115.700 0.006 0.000 2.355 8 S HA -0.167 4.303 4.470 -0.000 0.000 0.222 8 S C 2.068 176.665 174.600 -0.005 0.000 1.031 8 S CA 1.542 59.744 58.200 0.004 0.000 0.993 8 S CB -0.352 62.851 63.200 0.004 0.000 0.859 8 S HN 0.673 nan 8.310 nan 0.000 0.453 9 S N 1.762 117.457 115.700 -0.010 0.000 2.355 9 S HA -0.054 4.416 4.470 -0.000 0.000 0.222 9 S C 1.755 176.338 174.600 -0.029 0.000 1.031 9 S CA 1.232 59.422 58.200 -0.017 0.000 0.993 9 S CB -0.695 62.495 63.200 -0.017 0.000 0.859 9 S HN 0.500 nan 8.310 nan 0.000 0.453 10 L N 2.329 123.531 121.223 -0.034 0.000 2.021 10 L HA -0.120 4.220 4.340 -0.000 0.000 0.215 10 L C 1.883 178.719 176.870 -0.056 0.000 1.074 10 L CA 1.699 56.506 54.840 -0.055 0.000 0.760 10 L CB -0.745 41.281 42.059 -0.054 0.000 0.889 10 L HN 0.314 nan 8.230 nan 0.000 0.433 11 I N -0.481 120.069 120.570 -0.032 0.000 2.226 11 I HA -0.300 3.870 4.170 -0.000 0.000 0.245 11 I C 2.583 178.691 176.117 -0.016 0.000 1.100 11 I CA 1.185 62.473 61.300 -0.021 0.000 1.374 11 I CB -0.667 37.331 38.000 -0.003 0.000 1.057 11 I HN 0.416 nan 8.210 nan 0.000 0.413 12 A N 0.526 123.336 122.820 -0.017 0.000 1.902 12 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 12 A C 1.937 179.508 177.584 -0.022 0.000 1.181 12 A CA 1.956 53.986 52.037 -0.013 0.000 0.623 12 A CB -0.503 18.490 19.000 -0.011 0.000 0.818 12 A HN 0.352 nan 8.150 nan 0.000 0.443 13 D N 0.075 120.449 120.400 -0.043 0.000 2.117 13 D HA -0.084 4.556 4.640 -0.000 0.000 0.198 13 D C 1.928 178.175 176.300 -0.087 0.000 0.982 13 D CA 0.864 54.824 54.000 -0.067 0.000 0.828 13 D CB -0.385 40.360 40.800 -0.092 0.000 0.967 13 D HN 0.433 nan 8.370 nan 0.000 0.464 14 L N 0.647 121.815 121.223 -0.092 0.000 2.127 14 L HA -0.194 4.146 4.340 -0.000 0.000 0.211 14 L C 2.366 179.258 176.870 0.036 0.000 1.089 14 L CA 1.236 56.030 54.840 -0.076 0.000 0.757 14 L CB -0.161 41.882 42.059 -0.027 0.000 0.899 14 L HN -0.007 nan 8.230 nan 0.000 0.434 15 K N -0.886 119.530 120.400 0.026 0.000 1.991 15 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 15 K C 2.322 178.949 176.600 0.047 0.000 1.045 15 K CA 1.475 57.789 56.287 0.046 0.000 0.937 15 K CB -0.412 32.104 32.500 0.027 0.000 0.720 15 K HN 0.036 nan 8.250 nan 0.000 0.438 16 S N 0.472 116.185 115.700 0.021 0.000 2.407 16 S HA -0.234 4.236 4.470 -0.000 0.000 0.235 16 S C 1.870 176.493 174.600 0.039 0.000 1.036 16 S CA 1.457 59.669 58.200 0.020 0.000 1.013 16 S CB -0.201 63.000 63.200 0.001 0.000 0.820 16 S HN 0.413 nan 8.310 nan 0.000 0.476 17 A N 0.806 123.657 122.820 0.052 0.000 1.878 17 A HA 0.435 4.755 4.320 -0.000 0.000 0.213 17 A C 2.438 180.140 177.584 0.197 0.000 1.192 17 A CA 1.336 53.440 52.037 0.113 0.000 0.619 17 A CB -1.323 17.719 19.000 0.069 0.000 0.837 17 A HN 0.691 nan 8.150 nan 0.000 0.446 18 A N -0.053 122.900 122.820 0.223 0.000 1.978 18 A HA -0.172 4.148 4.320 -0.000 0.000 0.220 18 A C 2.241 179.882 177.584 0.095 0.000 1.170 18 A CA 1.687 53.832 52.037 0.180 0.000 0.636 18 A CB -0.389 18.709 19.000 0.164 0.000 0.810 18 A HN 0.566 nan 8.150 nan 0.000 0.448 19 R N -0.686 119.860 120.500 0.077 0.000 2.052 19 R HA 0.007 4.347 4.340 -0.000 0.000 0.226 19 R C 2.619 178.946 176.300 0.045 0.000 1.145 19 R CA 1.413 57.542 56.100 0.048 0.000 0.952 19 R CB -0.476 29.846 30.300 0.038 0.000 0.847 19 R HN 0.470 nan 8.270 nan 0.000 0.431 20 S N 0.793 116.522 115.700 0.049 0.000 2.361 20 S HA -0.064 4.406 4.470 -0.000 0.000 0.214 20 S C 1.083 175.712 174.600 0.049 0.000 1.034 20 S CA 0.929 59.154 58.200 0.042 0.000 1.025 20 S CB -0.178 63.046 63.200 0.040 0.000 0.996 20 S HN 0.200 nan 8.310 nan 0.000 0.422 21 S N 0.452 116.195 115.700 0.071 0.000 2.596 21 S HA 0.347 4.817 4.470 -0.000 0.000 0.260 21 S C 1.436 176.070 174.600 0.056 0.000 1.336 21 S CA -0.031 58.214 58.200 0.074 0.000 0.993 21 S CB 0.546 63.817 63.200 0.118 0.000 0.923 21 S HN 0.561 nan 8.310 nan 0.000 0.567 22 G N 0.149 108.969 108.800 0.034 0.000 2.956 22 G HA2 0.301 4.261 3.960 -0.000 0.000 0.207 22 G HA3 0.301 4.261 3.960 -0.000 0.000 0.207 22 G C 0.645 175.531 174.900 -0.024 0.000 1.162 22 G CA -0.025 45.078 45.100 0.004 0.000 0.796 22 G HN 0.826 nan 8.290 nan 0.000 0.527 23 G N -0.918 107.875 108.800 -0.012 0.000 2.474 23 G HA2 0.407 4.367 3.960 -0.000 0.000 0.233 23 G HA3 0.407 4.367 3.960 -0.000 0.000 0.233 23 G C 0.801 175.637 174.900 -0.107 0.000 1.278 23 G CA 0.366 45.394 45.100 -0.120 0.000 0.861 23 G HN 0.519 nan 8.290 nan 0.000 0.567 24 A N 1.038 123.741 122.820 -0.195 0.000 2.242 24 A HA 0.295 4.615 4.320 -0.000 0.000 0.205 24 A C 2.207 179.701 177.584 -0.150 0.000 1.353 24 A CA 1.109 53.072 52.037 -0.124 0.000 1.005 24 A CB -0.035 18.897 19.000 -0.113 0.000 1.127 24 A HN 1.224 nan 8.150 nan 0.000 0.498 25 V N -3.216 116.507 119.914 -0.318 0.000 2.379 25 V HA -0.204 3.916 4.120 -0.000 0.000 0.245 25 V C 2.161 178.209 176.094 -0.078 0.000 1.044 25 V CA 1.533 63.642 62.300 -0.317 0.000 1.036 25 V CB -1.704 29.741 31.823 -0.631 0.000 0.664 25 V HN 0.676 nan 8.190 nan 0.000 0.453 26 W N 1.564 122.855 121.300 -0.015 0.000 2.338 26 W HA 0.024 4.684 4.660 -0.000 0.000 0.304 26 W C 2.688 179.196 176.519 -0.019 0.000 1.212 26 W CA 0.543 57.879 57.345 -0.016 0.000 1.264 26 W CB -0.702 28.753 29.460 -0.009 0.000 1.142 26 W HN 0.366 nan 8.180 nan 0.000 0.512 27 G N -0.312 108.610 108.800 0.202 0.000 2.443 27 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.219 27 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.219 27 G C 0.858 175.799 174.900 0.068 0.000 1.131 27 G CA 1.410 46.575 45.100 0.108 0.000 0.775 27 G HN 0.185 nan 8.290 nan 0.000 0.547 28 D N -0.230 120.200 120.400 0.050 0.000 2.103 28 D HA -0.069 4.571 4.640 -0.000 0.000 0.199 28 D C 2.662 178.982 176.300 0.034 0.000 0.978 28 D CA 0.620 54.632 54.000 0.020 0.000 0.829 28 D CB 0.047 40.839 40.800 -0.014 0.000 0.981 28 D HN 0.111 nan 8.370 nan 0.000 0.464 29 V N 0.600 120.561 119.914 0.078 0.000 2.515 29 V HA -0.156 3.964 4.120 -0.000 0.000 0.250 29 V C 2.391 178.500 176.094 0.025 0.000 1.058 29 V CA 1.540 63.879 62.300 0.065 0.000 1.064 29 V CB -0.690 31.229 31.823 0.160 0.000 0.675 29 V HN 0.262 nan 8.190 nan 0.000 0.461 30 A N -0.132 122.720 122.820 0.053 0.000 1.902 30 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 30 A C 2.183 179.775 177.584 0.012 0.000 1.181 30 A CA 1.817 53.869 52.037 0.025 0.000 0.623 30 A CB -0.427 18.599 19.000 0.044 0.000 0.818 30 A HN 0.595 nan 8.150 nan 0.000 0.443 31 E N -1.067 119.144 120.200 0.019 0.000 2.150 31 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 31 E C 2.251 178.860 176.600 0.014 0.000 0.985 31 E CA 1.088 57.498 56.400 0.018 0.000 0.814 31 E CB -0.065 29.645 29.700 0.017 0.000 0.752 31 E HN 0.422 nan 8.360 nan 0.000 0.466 32 R N 1.161 121.654 120.500 -0.011 0.000 2.119 32 R HA -0.018 4.322 4.340 -0.000 0.000 0.222 32 R C 1.872 178.119 176.300 -0.088 0.000 1.088 32 R CA 1.057 57.140 56.100 -0.027 0.000 0.984 32 R CB -0.485 29.781 30.300 -0.057 0.000 0.884 32 R HN 0.179 nan 8.270 nan 0.000 0.447 33 L N 0.116 121.240 121.223 -0.165 0.000 2.217 33 L HA -0.005 4.335 4.340 -0.000 0.000 0.211 33 L C 2.025 178.974 176.870 0.131 0.000 1.107 33 L CA 1.276 55.960 54.840 -0.259 0.000 0.783 33 L CB -0.367 41.586 42.059 -0.178 0.000 0.919 33 L HN 0.279 nan 8.230 nan 0.000 0.442 34 E N 0.160 120.413 120.200 0.088 0.000 2.208 34 E HA -0.077 4.273 4.350 -0.000 0.000 0.193 34 E C 0.538 177.212 176.600 0.124 0.000 0.988 34 E CA 0.475 56.933 56.400 0.096 0.000 0.828 34 E CB 0.254 29.984 29.700 0.051 0.000 0.763 34 E HN 0.407 nan 8.360 nan 0.000 0.478 35 K N 1.224 121.723 120.400 0.164 0.000 2.180 35 K HA 0.138 4.458 4.320 -0.000 0.000 0.251 35 K C -2.509 174.153 176.600 0.104 0.000 1.014 35 K CA -1.845 54.519 56.287 0.127 0.000 0.913 35 K CB 0.104 32.675 32.500 0.117 0.000 1.008 35 K HN -0.197 nan 8.250 nan 0.000 0.490 36 P HA -0.094 nan 4.420 nan 0.000 0.263 36 P C 0.015 177.104 177.300 -0.352 0.000 1.168 36 P CA 0.558 63.585 63.100 -0.122 0.000 0.759 36 P CB 0.413 32.074 31.700 -0.066 0.000 0.782 37 R N 3.171 123.379 120.500 -0.487 0.000 2.133 37 R HA -0.252 4.088 4.340 -0.000 0.000 0.247 37 R C 2.281 178.363 176.300 -0.362 0.000 1.151 37 R CA 1.999 57.680 56.100 -0.697 0.000 0.971 37 R CB -0.416 29.682 30.300 -0.337 0.000 0.866 37 R HN 0.579 nan 8.270 nan 0.000 0.447 38 R N 0.346 120.737 120.500 -0.183 0.000 2.152 38 R HA -0.084 4.256 4.340 -0.000 0.000 0.232 38 R C 1.828 178.110 176.300 -0.030 0.000 1.117 38 R CA 1.853 57.905 56.100 -0.079 0.000 0.981 38 R CB -0.783 29.486 30.300 -0.051 0.000 0.870 38 R HN 0.233 nan 8.270 nan 0.000 0.451 39 T N -2.461 112.082 114.554 -0.018 0.000 3.088 39 T HA 0.010 4.360 4.350 -0.000 0.000 0.259 39 T C 0.651 175.447 174.700 0.161 0.000 1.122 39 T CA -0.061 62.077 62.100 0.064 0.000 1.095 39 T CB -0.463 68.452 68.868 0.079 0.000 0.930 39 T HN 0.372 nan 8.240 nan 0.000 0.508 40 H N 1.236 120.302 119.070 -0.008 0.000 2.822 40 H HA 0.460 5.016 4.556 -0.000 0.000 0.373 40 H C 0.571 175.891 175.328 -0.013 0.000 1.223 40 H CA -0.472 55.569 56.048 -0.011 0.000 1.436 40 H CB 0.453 30.205 29.762 -0.016 0.000 1.439 40 H HN 0.434 nan 8.280 nan 0.000 0.618 41 A N 1.541 124.411 122.820 0.084 0.000 2.327 41 A HA 0.216 4.536 4.320 -0.000 0.000 0.283 41 A C -0.267 177.332 177.584 0.024 0.000 1.127 41 A CA -0.546 51.511 52.037 0.034 0.000 0.810 41 A CB 0.299 19.298 19.000 -0.001 0.000 1.066 41 A HN 0.800 nan 8.150 nan 0.000 0.492 42 E N 1.792 122.005 120.200 0.021 0.000 2.518 42 E HA 0.404 4.754 4.350 -0.000 0.000 0.240 42 E C -1.380 175.230 176.600 0.017 0.000 0.996 42 E CA -0.357 56.051 56.400 0.014 0.000 0.768 42 E CB 1.630 31.342 29.700 0.019 0.000 1.329 42 E HN 0.383 nan 8.360 nan 0.000 0.408 43 V N 2.463 122.384 119.914 0.011 0.000 2.483 43 V HA 0.324 4.444 4.120 -0.000 0.000 0.295 43 V C 0.317 176.431 176.094 0.034 0.000 1.035 43 V CA -0.980 61.337 62.300 0.027 0.000 0.896 43 V CB 1.536 33.378 31.823 0.032 0.000 0.986 43 V HN 0.553 nan 8.190 nan 0.000 0.447 44 N N 2.164 120.889 118.700 0.041 0.000 2.476 44 N HA 0.473 5.213 4.740 -0.000 0.000 0.276 44 N C 1.063 176.603 175.510 0.049 0.000 1.204 44 N CA -0.664 52.411 53.050 0.043 0.000 0.974 44 N CB 1.978 40.485 38.487 0.034 0.000 1.204 44 N HN 0.478 nan 8.380 nan 0.000 0.543 45 L N 0.520 121.771 121.223 0.048 0.000 2.083 45 L HA -0.103 4.237 4.340 -0.000 0.000 0.209 45 L C 2.362 179.247 176.870 0.025 0.000 1.083 45 L CA 1.402 56.269 54.840 0.045 0.000 0.752 45 L CB -0.843 41.240 42.059 0.040 0.000 0.899 45 L HN 0.690 nan 8.230 nan 0.000 0.433 46 G N -0.151 108.657 108.800 0.014 0.000 2.503 46 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.221 46 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.221 46 G C 1.814 176.698 174.900 -0.026 0.000 1.131 46 G CA 0.898 45.993 45.100 -0.008 0.000 0.756 46 G HN 0.297 nan 8.290 nan 0.000 0.572 47 R N -0.222 120.285 120.500 0.010 0.000 2.075 47 R HA 0.164 4.503 4.340 -0.000 0.000 0.226 47 R C 2.610 178.940 176.300 0.049 0.000 1.114 47 R CA 0.585 56.706 56.100 0.034 0.000 0.972 47 R CB -0.221 30.147 30.300 0.114 0.000 0.869 47 R HN 0.418 nan 8.270 nan 0.000 0.437 48 I N 0.871 121.477 120.570 0.061 0.000 2.179 48 I HA -0.257 3.913 4.170 -0.000 0.000 0.242 48 I C 2.346 178.483 176.117 0.033 0.000 1.088 48 I CA 1.417 62.761 61.300 0.074 0.000 1.357 48 I CB -0.344 37.703 38.000 0.078 0.000 1.051 48 I HN 0.233 nan 8.210 nan 0.000 0.409 49 E N 1.519 121.719 120.200 -0.001 0.000 2.118 49 E HA -0.269 4.081 4.350 -0.000 0.000 0.195 49 E C 2.224 178.775 176.600 -0.082 0.000 0.992 49 E CA 1.501 57.884 56.400 -0.027 0.000 0.804 49 E CB -0.208 29.474 29.700 -0.030 0.000 0.741 49 E HN 0.258 nan 8.360 nan 0.000 0.458 50 R N -1.410 118.982 120.500 -0.179 0.000 2.073 50 R HA -0.093 4.247 4.340 -0.000 0.000 0.229 50 R C 1.220 177.265 176.300 -0.426 0.000 1.120 50 R CA 1.577 57.442 56.100 -0.391 0.000 0.967 50 R CB -0.120 29.765 30.300 -0.692 0.000 0.862 50 R HN 0.349 nan 8.270 nan 0.000 0.436 51 Y N -1.001 119.308 120.300 0.015 0.000 2.481 51 Y HA 0.432 4.982 4.550 -0.000 0.000 0.247 51 Y C 0.543 176.452 175.900 0.015 0.000 1.151 51 Y CA -0.500 57.607 58.100 0.013 0.000 1.238 51 Y CB 0.790 39.256 38.460 0.010 0.000 1.179 51 Y HN 0.079 nan 8.280 nan 0.000 0.524 52 A N 1.380 124.276 122.820 0.127 0.000 2.257 52 A HA 0.687 5.007 4.320 -0.000 0.000 0.289 52 A C -0.297 177.327 177.584 0.066 0.000 1.095 52 A CA -0.416 51.677 52.037 0.095 0.000 0.836 52 A CB 0.575 19.622 19.000 0.079 0.000 1.111 52 A HN 0.362 nan 8.150 nan 0.000 0.497 53 Q N 0.163 119.998 119.800 0.059 0.000 2.320 53 Q HA 0.467 4.807 4.340 -0.000 0.000 0.272 53 Q C -1.283 174.742 176.000 0.042 0.000 1.023 53 Q CA -0.716 55.115 55.803 0.046 0.000 0.855 53 Q CB 1.195 29.962 28.738 0.047 0.000 1.367 53 Q HN 0.683 nan 8.270 nan 0.000 0.406 54 E N 1.642 121.861 120.200 0.031 0.000 2.508 54 E HA -0.131 4.219 4.350 -0.000 0.000 0.266 54 E C -0.412 176.203 176.600 0.025 0.000 1.010 54 E CA 1.069 57.484 56.400 0.025 0.000 0.955 54 E CB 0.231 29.940 29.700 0.016 0.000 0.946 54 E HN 0.693 nan 8.360 nan 0.000 0.454 55 D N 1.314 121.726 120.400 0.020 0.000 3.077 55 D HA -0.201 4.439 4.640 -0.000 0.000 0.212 55 D C -0.340 175.978 176.300 0.030 0.000 1.125 55 D CA 1.257 55.261 54.000 0.007 0.000 0.970 55 D CB -0.691 40.099 40.800 -0.017 0.000 1.110 55 D HN 0.575 nan 8.370 nan 0.000 0.419 56 E N 0.786 121.019 120.200 0.056 0.000 2.325 56 E HA 0.228 4.578 4.350 -0.000 0.000 0.248 56 E C -0.846 175.800 176.600 0.077 0.000 0.912 56 E CA -0.301 56.149 56.400 0.083 0.000 0.782 56 E CB 0.789 30.537 29.700 0.080 0.000 1.264 56 E HN -0.161 nan 8.360 nan 0.000 0.417 57 T N 2.743 117.350 114.554 0.088 0.000 2.831 57 T HA 0.012 4.362 4.350 -0.000 0.000 0.291 57 T C 0.208 174.965 174.700 0.094 0.000 0.981 57 T CA -0.000 62.159 62.100 0.098 0.000 1.174 57 T CB 0.416 69.360 68.868 0.127 0.000 0.929 57 T HN 0.194 nan 8.240 nan 0.000 0.532 58 V N 5.494 125.469 119.914 0.101 0.000 2.455 58 V HA 0.185 4.305 4.120 -0.000 0.000 0.273 58 V C 0.364 176.524 176.094 0.112 0.000 1.045 58 V CA -0.398 61.960 62.300 0.096 0.000 0.976 58 V CB 1.138 33.022 31.823 0.101 0.000 0.993 58 V HN 0.639 nan 8.190 nan 0.000 0.475 59 V N 6.445 126.414 119.914 0.092 0.000 2.357 59 V HA 0.356 4.476 4.120 -0.000 0.000 0.284 59 V C -0.116 176.015 176.094 0.063 0.000 1.018 59 V CA -0.483 61.884 62.300 0.111 0.000 0.841 59 V CB 1.913 33.824 31.823 0.148 0.000 0.991 59 V HN 0.609 nan 8.190 nan 0.000 0.437 60 V N 8.317 128.251 119.914 0.033 0.000 2.328 60 V HA 0.338 4.458 4.120 -0.000 0.000 0.278 60 V C -1.771 174.297 176.094 -0.044 0.000 1.021 60 V CA -1.525 60.765 62.300 -0.017 0.000 0.838 60 V CB 1.898 33.684 31.823 -0.062 0.000 0.999 60 V HN 0.755 nan 8.190 nan 0.000 0.447 61 P HA 0.300 nan 4.420 nan 0.000 0.218 61 P C 0.368 177.585 177.300 -0.139 0.000 1.793 61 P CA 0.593 63.644 63.100 -0.082 0.000 0.941 61 P CB 0.627 32.288 31.700 -0.064 0.000 1.919 62 G N 0.279 109.004 108.800 -0.126 0.000 2.586 62 G HA2 0.177 4.137 3.960 -0.000 0.000 0.105 62 G HA3 0.177 4.137 3.960 -0.000 0.000 0.105 62 G C -1.680 173.147 174.900 -0.122 0.000 1.129 62 G CA -0.431 44.611 45.100 -0.097 0.000 1.127 62 G HN 0.266 nan 8.290 nan 0.000 0.532 63 K N -0.164 120.179 120.400 -0.097 0.000 2.375 63 K HA 0.706 5.026 4.320 -0.000 0.000 0.249 63 K C -1.319 175.200 176.600 -0.136 0.000 0.942 63 K CA -0.591 55.606 56.287 -0.151 0.000 0.806 63 K CB 2.495 34.952 32.500 -0.072 0.000 1.227 63 K HN 0.298 nan 8.250 nan 0.000 0.430 64 V N 5.055 124.850 119.914 -0.199 0.000 2.435 64 V HA 0.428 4.548 4.120 -0.000 0.000 0.290 64 V C -0.258 175.859 176.094 0.039 0.000 1.030 64 V CA -0.809 61.454 62.300 -0.061 0.000 0.881 64 V CB 1.218 33.029 31.823 -0.020 0.000 0.983 64 V HN 0.642 nan 8.190 nan 0.000 0.445 65 L N 2.997 124.251 121.223 0.051 0.000 2.322 65 L HA 0.636 4.976 4.340 -0.000 0.000 0.269 65 L C 1.315 178.225 176.870 0.067 0.000 1.012 65 L CA -0.645 54.230 54.840 0.059 0.000 0.815 65 L CB 1.554 43.636 42.059 0.038 0.000 1.295 65 L HN 0.725 nan 8.230 nan 0.000 0.438 66 G N 0.233 109.069 108.800 0.061 0.000 3.379 66 G HA2 0.046 4.006 3.960 -0.000 0.000 0.253 66 G HA3 0.046 4.006 3.960 -0.000 0.000 0.253 66 G C 0.354 175.276 174.900 0.036 0.000 1.262 66 G CA -0.046 45.085 45.100 0.052 0.000 0.959 66 G HN 0.428 nan 8.290 nan 0.000 0.524 67 S N -0.028 115.691 115.700 0.033 0.000 2.565 67 S HA 0.622 5.092 4.470 -0.000 0.000 0.274 67 S C 0.811 175.424 174.600 0.021 0.000 1.309 67 S CA 0.643 58.857 58.200 0.024 0.000 1.043 67 S CB 0.990 64.203 63.200 0.021 0.000 0.939 67 S HN 1.313 nan 8.310 nan 0.000 0.504 68 G N 1.425 110.234 108.800 0.014 0.000 2.728 68 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.294 68 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.294 68 G C -1.117 173.788 174.900 0.009 0.000 1.342 68 G CA -0.566 44.539 45.100 0.009 0.000 0.866 68 G HN 0.906 nan 8.290 nan 0.000 0.534 69 V N 0.130 120.045 119.914 0.002 0.000 2.555 69 V HA 0.751 4.871 4.120 -0.000 0.000 0.302 69 V C 0.021 176.116 176.094 0.001 0.000 1.038 69 V CA -0.606 61.696 62.300 0.002 0.000 0.887 69 V CB 1.577 33.398 31.823 -0.003 0.000 0.991 69 V HN 1.192 nan 8.190 nan 0.000 0.434 70 L N 3.726 124.952 121.223 0.006 0.000 2.349 70 L HA 0.514 4.854 4.340 -0.000 0.000 0.278 70 L C 0.463 177.335 176.870 0.003 0.000 0.996 70 L CA 0.658 55.503 54.840 0.007 0.000 0.825 70 L CB 1.750 43.821 42.059 0.019 0.000 1.243 70 L HN 0.736 nan 8.230 nan 0.000 0.412 71 Q N 2.574 122.374 119.800 0.000 0.000 2.511 71 Q HA 0.225 4.565 4.340 -0.000 0.000 0.236 71 Q C -0.174 175.827 176.000 0.002 0.000 0.893 71 Q CA -0.085 55.718 55.803 -0.001 0.000 0.947 71 Q CB 0.489 29.224 28.738 -0.005 0.000 1.110 71 Q HN 0.560 nan 8.270 nan 0.000 0.591 72 K N 2.368 122.770 120.400 0.003 0.000 2.527 72 K HA -0.076 4.244 4.320 -0.000 0.000 0.278 72 K C -0.313 176.294 176.600 0.011 0.000 0.981 72 K CA 0.310 56.602 56.287 0.008 0.000 1.009 72 K CB 0.197 32.705 32.500 0.012 0.000 0.895 72 K HN 0.004 nan 8.250 nan 0.000 0.493 73 D N 3.391 123.797 120.400 0.010 0.000 2.558 73 D HA 0.121 4.761 4.640 -0.000 0.000 0.221 73 D C -0.561 175.749 176.300 0.016 0.000 1.143 73 D CA -0.547 53.458 54.000 0.009 0.000 1.010 73 D CB 0.013 40.816 40.800 0.005 0.000 1.068 73 D HN 0.269 nan 8.370 nan 0.000 0.511 74 V N 0.127 120.055 119.914 0.024 0.000 2.994 74 V HA 0.699 4.819 4.120 -0.000 0.000 0.318 74 V C 0.302 176.421 176.094 0.042 0.000 1.085 74 V CA -0.811 61.511 62.300 0.037 0.000 0.998 74 V CB 1.789 33.641 31.823 0.049 0.000 1.063 74 V HN 0.209 nan 8.190 nan 0.000 0.447 75 T N 2.290 116.877 114.554 0.055 0.000 2.756 75 T HA 0.592 4.942 4.350 -0.000 0.000 0.290 75 T C -0.335 174.427 174.700 0.104 0.000 0.985 75 T CA -0.182 61.957 62.100 0.066 0.000 0.955 75 T CB 0.982 69.888 68.868 0.064 0.000 0.930 75 T HN 0.664 nan 8.240 nan 0.000 0.451 76 V N 2.937 122.932 119.914 0.135 0.000 2.427 76 V HA 0.777 4.897 4.120 -0.000 0.000 0.286 76 V C 0.148 176.426 176.094 0.306 0.000 1.034 76 V CA -0.913 61.516 62.300 0.215 0.000 0.893 76 V CB 1.402 33.395 31.823 0.283 0.000 0.982 76 V HN 1.000 nan 8.190 nan 0.000 0.452 77 A N 3.981 126.952 122.820 0.251 0.000 2.310 77 A HA 0.940 5.260 4.320 -0.000 0.000 0.304 77 A C -0.141 177.503 177.584 0.101 0.000 1.231 77 A CA -0.049 52.132 52.037 0.240 0.000 0.799 77 A CB 1.155 20.277 19.000 0.202 0.000 1.162 77 A HN 1.296 nan 8.150 nan 0.000 0.486 78 A N 1.614 124.404 122.820 -0.049 0.000 2.483 78 A HA 0.714 5.034 4.320 -0.000 0.000 0.286 78 A C 0.723 178.151 177.584 -0.260 0.000 1.207 78 A CA -0.110 51.743 52.037 -0.307 0.000 0.764 78 A CB 0.227 18.788 19.000 -0.733 0.000 1.341 78 A HN 1.048 nan 8.150 nan 0.000 0.428 79 V N -0.003 119.768 119.914 -0.239 0.000 2.453 79 V HA 0.080 4.200 4.120 -0.000 0.000 0.247 79 V C 0.574 176.581 176.094 -0.146 0.000 1.048 79 V CA 2.441 64.654 62.300 -0.144 0.000 1.049 79 V CB -0.704 31.053 31.823 -0.109 0.000 0.672 79 V HN 0.912 nan 8.190 nan 0.000 0.457 80 D N -2.551 117.674 120.400 -0.292 0.000 2.683 80 D HA 0.404 5.044 4.640 -0.000 0.000 0.246 80 D C -1.723 174.341 176.300 -0.394 0.000 1.238 80 D CA -0.570 53.313 54.000 -0.195 0.000 0.759 80 D CB 1.348 42.129 40.800 -0.033 0.000 1.349 80 D HN -0.067 nan 8.370 nan 0.000 0.426 81 F N 0.724 120.682 119.950 0.014 0.000 2.546 81 F HA 0.512 5.039 4.527 -0.000 0.000 0.320 81 F C 1.011 176.820 175.800 0.014 0.000 1.076 81 F CA -0.886 57.124 58.000 0.015 0.000 0.928 81 F CB 1.853 40.861 39.000 0.014 0.000 1.189 81 F HN 0.228 nan 8.300 nan 0.000 0.465 82 S N 0.383 116.198 115.700 0.192 0.000 2.596 82 S HA 0.340 4.810 4.470 -0.000 0.000 0.260 82 S C 1.274 175.945 174.600 0.119 0.000 1.336 82 S CA -0.174 58.096 58.200 0.116 0.000 0.993 82 S CB 0.992 64.240 63.200 0.081 0.000 0.923 82 S HN 0.929 nan 8.310 nan 0.000 0.567 83 G N 0.361 109.205 108.800 0.073 0.000 2.418 83 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.217 83 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.217 83 G C 1.275 176.199 174.900 0.039 0.000 1.158 83 G CA 1.125 46.255 45.100 0.050 0.000 0.771 83 G HN 0.733 nan 8.290 nan 0.000 0.545 84 T N 1.534 116.113 114.554 0.043 0.000 2.746 84 T HA 0.020 4.370 4.350 -0.000 0.000 0.267 84 T C 2.828 177.553 174.700 0.042 0.000 1.039 84 T CA 1.540 63.660 62.100 0.034 0.000 1.142 84 T CB -0.381 68.507 68.868 0.033 0.000 0.866 84 T HN 0.374 nan 8.240 nan 0.000 0.444 85 A N 1.451 124.317 122.820 0.076 0.000 1.851 85 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 85 A C 2.168 179.789 177.584 0.062 0.000 1.195 85 A CA 2.141 54.242 52.037 0.107 0.000 0.622 85 A CB -0.852 18.267 19.000 0.200 0.000 0.831 85 A HN 0.610 nan 8.150 nan 0.000 0.444 86 E N -1.140 119.079 120.200 0.031 0.000 2.160 86 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 86 E C 1.892 178.428 176.600 -0.107 0.000 0.991 86 E CA 1.644 57.952 56.400 -0.154 0.000 0.810 86 E CB -0.131 29.464 29.700 -0.176 0.000 0.742 86 E HN 0.592 nan 8.360 nan 0.000 0.466 87 T N 0.344 114.872 114.554 -0.043 0.000 2.809 87 T HA -0.057 4.293 4.350 -0.000 0.000 0.260 87 T C 1.613 176.296 174.700 -0.028 0.000 1.039 87 T CA 1.135 63.214 62.100 -0.034 0.000 1.141 87 T CB -0.027 68.832 68.868 -0.014 0.000 0.869 87 T HN 0.148 nan 8.240 nan 0.000 0.437 88 K N 0.647 121.041 120.400 -0.010 0.000 2.097 88 K HA 0.035 4.355 4.320 -0.000 0.000 0.206 88 K C 2.177 178.771 176.600 -0.011 0.000 1.049 88 K CA 1.043 57.328 56.287 -0.004 0.000 0.933 88 K CB -0.283 32.224 32.500 0.012 0.000 0.717 88 K HN 0.342 nan 8.250 nan 0.000 0.442 89 I N 1.515 122.073 120.570 -0.020 0.000 2.163 89 I HA -0.244 3.926 4.170 -0.000 0.000 0.240 89 I C 1.414 177.502 176.117 -0.047 0.000 1.081 89 I CA 1.170 62.454 61.300 -0.028 0.000 1.353 89 I CB -0.258 37.716 38.000 -0.042 0.000 1.054 89 I HN 0.079 nan 8.210 nan 0.000 0.407 90 D N 0.656 121.011 120.400 -0.075 0.000 2.384 90 D HA -0.157 4.483 4.640 -0.000 0.000 0.222 90 D C 2.077 178.353 176.300 -0.041 0.000 0.976 90 D CA 0.791 54.751 54.000 -0.068 0.000 0.915 90 D CB -0.128 40.622 40.800 -0.084 0.000 0.896 90 D HN 0.517 nan 8.370 nan 0.000 0.523 91 Q N -0.320 119.462 119.800 -0.030 0.000 2.187 91 Q HA -0.026 4.314 4.340 -0.000 0.000 0.199 91 Q C 2.047 178.038 176.000 -0.015 0.000 0.957 91 Q CA 0.926 56.717 55.803 -0.020 0.000 0.857 91 Q CB 0.533 29.262 28.738 -0.014 0.000 0.929 91 Q HN 0.341 nan 8.270 nan 0.000 0.453 92 V N -5.538 114.368 119.914 -0.013 0.000 3.548 92 V HA 0.503 4.623 4.120 -0.000 0.000 0.279 92 V C 0.637 176.727 176.094 -0.006 0.000 1.446 92 V CA 0.454 62.750 62.300 -0.007 0.000 1.023 92 V CB 0.765 32.586 31.823 -0.003 0.000 0.820 92 V HN 0.210 nan 8.190 nan 0.000 0.438 93 G N -0.066 108.727 108.800 -0.012 0.000 3.111 93 G HA2 0.593 4.553 3.960 -0.000 0.000 0.158 93 G HA3 0.593 4.553 3.960 -0.000 0.000 0.158 93 G C -1.413 173.473 174.900 -0.023 0.000 1.161 93 G CA 0.047 45.142 45.100 -0.008 0.000 1.025 93 G HN 0.281 nan 8.290 nan 0.000 0.619 94 E N -0.550 119.635 120.200 -0.024 0.000 2.291 94 E HA 0.560 4.910 4.350 -0.000 0.000 0.276 94 E C -0.979 175.574 176.600 -0.077 0.000 0.896 94 E CA -0.808 55.562 56.400 -0.050 0.000 0.774 94 E CB 2.028 31.712 29.700 -0.026 0.000 1.227 94 E HN 0.707 nan 8.360 nan 0.000 0.413 95 A N 3.227 125.929 122.820 -0.197 0.000 2.289 95 A HA 0.646 4.966 4.320 -0.000 0.000 0.298 95 A C -0.815 176.593 177.584 -0.293 0.000 1.208 95 A CA -0.385 51.397 52.037 -0.425 0.000 0.845 95 A CB 0.915 19.373 19.000 -0.903 0.000 1.125 95 A HN 0.316 nan 8.150 nan 0.000 0.517 96 V N 2.037 121.927 119.914 -0.041 0.000 2.876 96 V HA 0.535 4.655 4.120 -0.000 0.000 0.312 96 V C 0.535 176.791 176.094 0.270 0.000 1.085 96 V CA -0.325 62.023 62.300 0.081 0.000 0.945 96 V CB 2.283 34.154 31.823 0.082 0.000 1.017 96 V HN 1.154 nan 8.190 nan 0.000 0.428 97 S N 3.162 118.967 115.700 0.176 0.000 2.592 97 S HA 0.297 4.767 4.470 -0.000 0.000 0.271 97 S C 0.774 175.410 174.600 0.060 0.000 1.326 97 S CA -0.267 58.031 58.200 0.163 0.000 1.024 97 S CB 0.950 64.202 63.200 0.086 0.000 0.921 97 S HN 0.529 nan 8.310 nan 0.000 0.527 98 L N 1.717 122.940 121.223 0.000 0.000 2.201 98 L HA 0.069 4.409 4.340 -0.000 0.000 0.212 98 L C 2.333 179.081 176.870 -0.204 0.000 1.105 98 L CA 1.721 56.495 54.840 -0.109 0.000 0.775 98 L CB -1.180 40.804 42.059 -0.126 0.000 0.913 98 L HN 0.825 nan 8.230 nan 0.000 0.440 99 E N -1.179 118.944 120.200 -0.128 0.000 2.150 99 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 99 E C 2.180 178.705 176.600 -0.125 0.000 0.985 99 E CA 0.941 57.257 56.400 -0.140 0.000 0.814 99 E CB -0.082 29.569 29.700 -0.081 0.000 0.752 99 E HN 0.561 nan 8.360 nan 0.000 0.466 100 Q N -0.048 119.708 119.800 -0.073 0.000 2.062 100 Q HA 0.005 4.345 4.340 -0.000 0.000 0.196 100 Q C 2.306 178.276 176.000 -0.050 0.000 0.967 100 Q CA 1.042 56.819 55.803 -0.043 0.000 0.832 100 Q CB -0.186 28.549 28.738 -0.005 0.000 0.899 100 Q HN 0.286 nan 8.270 nan 0.000 0.442 101 A N 1.649 124.436 122.820 -0.054 0.000 1.869 101 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 101 A C 2.079 179.606 177.584 -0.094 0.000 1.203 101 A CA 1.602 53.635 52.037 -0.006 0.000 0.638 101 A CB -1.019 18.001 19.000 0.033 0.000 0.831 101 A HN 0.355 nan 8.150 nan 0.000 0.450 102 I N -0.691 119.617 120.570 -0.436 0.000 2.381 102 I HA -0.306 3.864 4.170 -0.000 0.000 0.255 102 I C 2.564 178.585 176.117 -0.160 0.000 1.140 102 I CA 2.013 62.989 61.300 -0.539 0.000 1.404 102 I CB -0.303 37.314 38.000 -0.639 0.000 1.075 102 I HN 0.613 nan 8.210 nan 0.000 0.433 103 E N 0.872 121.015 120.200 -0.095 0.000 2.102 103 E HA -0.126 4.224 4.350 -0.000 0.000 0.190 103 E C 1.611 178.224 176.600 0.021 0.000 0.971 103 E CA 0.562 56.945 56.400 -0.029 0.000 0.821 103 E CB 0.189 29.869 29.700 -0.033 0.000 0.777 103 E HN 0.453 nan 8.360 nan 0.000 0.460 104 N N 1.152 119.874 118.700 0.036 0.000 2.515 104 N HA -0.088 4.652 4.740 -0.000 0.000 0.185 104 N C 0.140 175.711 175.510 0.102 0.000 1.109 104 N CA 0.602 53.688 53.050 0.060 0.000 0.903 104 N CB 0.193 38.714 38.487 0.055 0.000 0.969 104 N HN 0.083 nan 8.380 nan 0.000 0.450 105 N N -0.149 118.645 118.700 0.157 0.000 2.679 105 N HA 0.113 4.853 4.740 -0.000 0.000 0.240 105 N C -2.377 173.350 175.510 0.362 0.000 1.537 105 N CA -1.132 52.054 53.050 0.227 0.000 0.793 105 N CB 0.761 39.400 38.487 0.254 0.000 1.391 105 N HN -0.161 nan 8.380 nan 0.000 0.524 106 P HA -0.072 nan 4.420 nan 0.000 0.225 106 P C 0.269 177.786 177.300 0.361 0.000 1.148 106 P CA 1.050 64.357 63.100 0.346 0.000 0.779 106 P CB 0.554 32.353 31.700 0.166 0.000 0.780 107 E N -0.348 119.974 120.200 0.204 0.000 2.481 107 E HA 0.213 4.563 4.350 -0.000 0.000 0.195 107 E C 1.238 177.799 176.600 -0.065 0.000 1.047 107 E CA 0.403 56.846 56.400 0.072 0.000 0.867 107 E CB -1.070 28.658 29.700 0.048 0.000 0.858 107 E HN 0.200 nan 8.360 nan 0.000 0.513 108 G N 1.774 110.537 108.800 -0.062 0.000 2.334 108 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.279 108 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.279 108 G C -0.024 174.691 174.900 -0.309 0.000 0.918 108 G CA 0.618 45.423 45.100 -0.492 0.000 1.314 108 G HN 0.290 nan 8.290 nan 0.000 0.463 109 S N 0.701 116.338 115.700 -0.105 0.000 2.532 109 S HA 0.702 5.171 4.470 -0.000 0.000 0.301 109 S C 0.321 174.937 174.600 0.027 0.000 1.083 109 S CA -0.438 57.715 58.200 -0.078 0.000 1.025 109 S CB 1.533 64.753 63.200 0.033 0.000 1.056 109 S HN 0.924 nan 8.310 nan 0.000 0.494 110 H N -1.374 117.660 119.070 -0.060 0.000 2.748 110 H HA -0.119 4.437 4.556 -0.000 0.000 0.322 110 H C -0.609 174.699 175.328 -0.034 0.000 1.208 110 H CA 0.841 56.868 56.048 -0.035 0.000 1.151 110 H CB -1.647 28.108 29.762 -0.011 0.000 1.505 110 H HN 0.703 nan 8.280 nan 0.000 0.429 111 V N 0.895 120.793 119.914 -0.025 0.000 2.656 111 V HA 0.628 4.748 4.120 -0.000 0.000 0.307 111 V C -0.283 175.782 176.094 -0.049 0.000 1.051 111 V CA -0.969 61.311 62.300 -0.034 0.000 0.893 111 V CB 2.447 34.193 31.823 -0.128 0.000 0.999 111 V HN 0.390 nan 8.190 nan 0.000 0.426 112 R N 5.001 125.497 120.500 -0.007 0.000 2.343 112 R HA 0.677 5.017 4.340 -0.000 0.000 0.320 112 R C -1.549 174.751 176.300 -0.001 0.000 0.956 112 R CA -0.329 55.767 56.100 -0.007 0.000 0.836 112 R CB 1.644 31.958 30.300 0.023 0.000 1.151 112 R HN 0.626 nan 8.270 nan 0.000 0.450 113 V N 6.482 126.381 119.914 -0.025 0.000 2.488 113 V HA 0.336 4.456 4.120 -0.000 0.000 0.277 113 V C 0.101 176.190 176.094 -0.009 0.000 1.046 113 V CA -0.266 62.025 62.300 -0.015 0.000 0.986 113 V CB 1.001 32.804 31.823 -0.034 0.000 0.989 113 V HN 0.617 nan 8.190 nan 0.000 0.475 114 I N 6.136 126.714 120.570 0.012 0.000 2.545 114 I HA 0.670 4.840 4.170 -0.000 0.000 0.292 114 I C -0.001 176.126 176.117 0.016 0.000 1.040 114 I CA -0.498 60.816 61.300 0.023 0.000 1.068 114 I CB 2.007 40.047 38.000 0.066 0.000 1.251 114 I HN 0.819 nan 8.210 nan 0.000 0.424 115 R N 0.000 120.508 120.500 0.013 0.000 2.786 115 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 115 R CA 0.000 56.107 56.100 0.012 0.000 0.921 115 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 115 R HN 0.000 nan 8.270 nan 0.000 0.535