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 1jj2_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 0.000 174.603 174.600 0.005 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 1.107 121.514 120.400 0.010 0.000 2.168 2 K HA 0.510 4.830 4.320 -0.000 0.000 0.258 2 K C 0.787 177.392 176.600 0.008 0.000 1.010 2 K CA -0.112 56.182 56.287 0.013 0.000 0.929 2 K CB 1.027 33.541 32.500 0.023 0.000 0.998 2 K HN 0.230 nan 8.250 nan 0.000 0.479 3 T N 0.099 114.657 114.554 0.006 0.000 2.999 3 T HA -0.022 4.328 4.350 -0.000 0.000 0.247 3 T C 0.434 175.137 174.700 0.005 0.000 1.012 3 T CA 0.049 62.151 62.100 0.003 0.000 1.048 3 T CB 0.057 68.925 68.868 -0.000 0.000 1.020 3 T HN 0.421 nan 8.240 nan 0.000 0.478 4 N N 2.558 121.263 118.700 0.008 0.000 2.431 4 N HA 0.100 4.840 4.740 -0.000 0.000 0.265 4 N C -2.154 173.361 175.510 0.009 0.000 1.184 4 N CA -1.603 51.453 53.050 0.009 0.000 0.943 4 N CB 1.649 40.144 38.487 0.014 0.000 1.080 4 N HN 0.055 nan 8.380 nan 0.000 0.477 5 P HA -0.040 nan 4.420 nan 0.000 0.218 5 P C 1.012 178.313 177.300 0.002 0.000 1.149 5 P CA 1.092 64.194 63.100 0.003 0.000 0.817 5 P CB 0.384 32.085 31.700 0.002 0.000 0.785 6 R N -0.769 119.733 120.500 0.003 0.000 2.062 6 R HA -0.045 4.295 4.340 -0.000 0.000 0.229 6 R C 2.181 178.481 176.300 -0.000 0.000 1.128 6 R CA 1.005 57.105 56.100 0.000 0.000 0.960 6 R CB -1.561 28.741 30.300 0.003 0.000 0.855 6 R HN 0.186 nan 8.270 nan 0.000 0.432 7 L N 1.069 122.296 121.223 0.008 0.000 2.127 7 L HA -0.139 4.201 4.340 -0.000 0.000 0.211 7 L C 2.380 179.255 176.870 0.008 0.000 1.089 7 L CA 1.740 56.588 54.840 0.012 0.000 0.757 7 L CB -0.568 41.511 42.059 0.032 0.000 0.899 7 L HN 0.040 nan 8.230 nan 0.000 0.434 8 S N -1.414 114.291 115.700 0.008 0.000 2.355 8 S HA -0.173 4.297 4.470 -0.000 0.000 0.222 8 S C 2.084 176.681 174.600 -0.004 0.000 1.031 8 S CA 1.578 59.781 58.200 0.006 0.000 0.993 8 S CB -0.358 62.846 63.200 0.006 0.000 0.859 8 S HN 0.662 nan 8.310 nan 0.000 0.453 9 S N 1.564 117.259 115.700 -0.008 0.000 2.382 9 S HA -0.051 4.419 4.470 -0.000 0.000 0.228 9 S C 1.719 176.302 174.600 -0.028 0.000 1.027 9 S CA 1.184 59.374 58.200 -0.016 0.000 0.991 9 S CB -0.566 62.624 63.200 -0.016 0.000 0.823 9 S HN 0.490 nan 8.310 nan 0.000 0.469 10 L N 2.218 123.423 121.223 -0.031 0.000 2.012 10 L HA -0.041 4.299 4.340 -0.000 0.000 0.210 10 L C 1.880 178.719 176.870 -0.052 0.000 1.073 10 L CA 1.632 56.441 54.840 -0.051 0.000 0.748 10 L CB -0.736 41.295 42.059 -0.047 0.000 0.891 10 L HN 0.287 nan 8.230 nan 0.000 0.431 11 I N -0.263 120.289 120.570 -0.029 0.000 2.163 11 I HA -0.327 3.843 4.170 -0.000 0.000 0.243 11 I C 2.563 178.670 176.117 -0.016 0.000 1.085 11 I CA 1.350 62.639 61.300 -0.018 0.000 1.347 11 I CB -0.634 37.364 38.000 -0.003 0.000 1.044 11 I HN 0.410 nan 8.210 nan 0.000 0.408 12 A N 0.171 122.982 122.820 -0.016 0.000 1.969 12 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 12 A C 1.918 179.487 177.584 -0.024 0.000 1.169 12 A CA 1.807 53.836 52.037 -0.013 0.000 0.635 12 A CB -0.456 18.537 19.000 -0.011 0.000 0.810 12 A HN 0.354 nan 8.150 nan 0.000 0.445 13 D N 0.036 120.409 120.400 -0.045 0.000 2.149 13 D HA -0.066 4.574 4.640 -0.000 0.000 0.201 13 D C 1.917 178.161 176.300 -0.094 0.000 0.972 13 D CA 0.790 54.747 54.000 -0.070 0.000 0.835 13 D CB -0.296 40.448 40.800 -0.094 0.000 0.966 13 D HN 0.432 nan 8.370 nan 0.000 0.476 14 L N 0.631 121.797 121.223 -0.096 0.000 2.083 14 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 14 L C 2.354 179.241 176.870 0.029 0.000 1.083 14 L CA 1.188 55.979 54.840 -0.082 0.000 0.752 14 L CB -0.131 41.911 42.059 -0.028 0.000 0.899 14 L HN -0.030 nan 8.230 nan 0.000 0.433 15 K N -1.013 119.400 120.400 0.022 0.000 2.031 15 K HA -0.124 4.196 4.320 -0.000 0.000 0.205 15 K C 2.369 178.994 176.600 0.041 0.000 1.049 15 K CA 1.347 57.659 56.287 0.043 0.000 0.939 15 K CB -0.230 32.285 32.500 0.025 0.000 0.717 15 K HN 0.040 nan 8.250 nan 0.000 0.438 16 S N 0.486 116.195 115.700 0.016 0.000 2.400 16 S HA -0.172 4.298 4.470 -0.000 0.000 0.232 16 S C 1.917 176.537 174.600 0.032 0.000 1.025 16 S CA 1.340 59.549 58.200 0.014 0.000 0.993 16 S CB -0.146 63.051 63.200 -0.005 0.000 0.808 16 S HN 0.410 nan 8.310 nan 0.000 0.478 17 A N 0.587 123.429 122.820 0.037 0.000 1.930 17 A HA 0.401 4.721 4.320 -0.000 0.000 0.215 17 A C 2.302 180.004 177.584 0.197 0.000 1.176 17 A CA 1.341 53.434 52.037 0.093 0.000 0.632 17 A CB -0.966 18.039 19.000 0.008 0.000 0.819 17 A HN 0.617 nan 8.150 nan 0.000 0.445 18 A N -0.292 122.652 122.820 0.207 0.000 2.066 18 A HA -0.031 4.289 4.320 -0.000 0.000 0.218 18 A C 2.205 179.845 177.584 0.094 0.000 1.157 18 A CA 1.242 53.386 52.037 0.178 0.000 0.670 18 A CB -0.278 18.821 19.000 0.164 0.000 0.804 18 A HN 0.543 nan 8.150 nan 0.000 0.453 19 R N -0.631 119.914 120.500 0.075 0.000 2.052 19 R HA 0.031 4.371 4.340 -0.000 0.000 0.224 19 R C 2.531 178.857 176.300 0.043 0.000 1.149 19 R CA 1.350 57.478 56.100 0.047 0.000 0.962 19 R CB -0.459 29.863 30.300 0.036 0.000 0.856 19 R HN 0.436 nan 8.270 nan 0.000 0.433 20 S N 0.891 116.619 115.700 0.046 0.000 2.380 20 S HA -0.069 4.401 4.470 -0.000 0.000 0.217 20 S C 1.100 175.728 174.600 0.048 0.000 1.036 20 S CA 0.977 59.200 58.200 0.040 0.000 1.050 20 S CB -0.192 63.030 63.200 0.036 0.000 1.016 20 S HN 0.200 nan 8.310 nan 0.000 0.419 21 S N 0.458 116.199 115.700 0.069 0.000 2.606 21 S HA 0.347 4.817 4.470 -0.000 0.000 0.257 21 S C 1.501 176.138 174.600 0.061 0.000 1.327 21 S CA -0.025 58.220 58.200 0.075 0.000 0.984 21 S CB 0.456 63.728 63.200 0.119 0.000 0.941 21 S HN 0.561 nan 8.310 nan 0.000 0.576 22 G N 0.062 108.886 108.800 0.040 0.000 2.848 22 G HA2 0.282 4.242 3.960 -0.000 0.000 0.208 22 G HA3 0.282 4.242 3.960 -0.000 0.000 0.208 22 G C 0.675 175.567 174.900 -0.012 0.000 1.152 22 G CA 0.035 45.142 45.100 0.011 0.000 0.789 22 G HN 0.845 nan 8.290 nan 0.000 0.531 23 G N -0.833 107.971 108.800 0.008 0.000 2.464 23 G HA2 0.390 4.350 3.960 -0.000 0.000 0.231 23 G HA3 0.390 4.350 3.960 -0.000 0.000 0.231 23 G C 0.826 175.677 174.900 -0.081 0.000 1.267 23 G CA 0.381 45.432 45.100 -0.081 0.000 0.863 23 G HN 0.561 nan 8.290 nan 0.000 0.559 24 A N 1.045 123.760 122.820 -0.174 0.000 2.048 24 A HA 0.293 4.613 4.320 -0.000 0.000 0.197 24 A C 2.277 179.772 177.584 -0.147 0.000 1.486 24 A CA 1.179 53.147 52.037 -0.116 0.000 1.029 24 A CB -0.172 18.762 19.000 -0.110 0.000 1.101 24 A HN 1.265 nan 8.150 nan 0.000 0.470 25 V N -2.823 116.903 119.914 -0.313 0.000 2.295 25 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 25 V C 2.193 178.223 176.094 -0.107 0.000 1.049 25 V CA 1.713 63.818 62.300 -0.325 0.000 1.024 25 V CB -1.848 29.593 31.823 -0.637 0.000 0.648 25 V HN 0.680 nan 8.190 nan 0.000 0.447 26 W N 1.519 122.809 121.300 -0.017 0.000 2.318 26 W HA -0.068 4.592 4.660 -0.000 0.000 0.313 26 W C 2.731 179.238 176.519 -0.021 0.000 1.221 26 W CA 0.707 58.041 57.345 -0.017 0.000 1.266 26 W CB -0.862 28.592 29.460 -0.010 0.000 1.150 26 W HN 0.384 nan 8.180 nan 0.000 0.496 27 G N -0.312 108.606 108.800 0.197 0.000 2.422 27 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.218 27 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.218 27 G C 0.868 175.806 174.900 0.063 0.000 1.140 27 G CA 1.501 46.664 45.100 0.104 0.000 0.775 27 G HN 0.193 nan 8.290 nan 0.000 0.545 28 D N -0.292 120.133 120.400 0.041 0.000 2.117 28 D HA -0.074 4.566 4.640 -0.000 0.000 0.198 28 D C 2.682 178.996 176.300 0.023 0.000 0.982 28 D CA 0.644 54.651 54.000 0.011 0.000 0.828 28 D CB 0.016 40.801 40.800 -0.024 0.000 0.967 28 D HN 0.128 nan 8.370 nan 0.000 0.464 29 V N 0.528 120.482 119.914 0.067 0.000 2.427 29 V HA -0.176 3.944 4.120 -0.000 0.000 0.248 29 V C 2.386 178.493 176.094 0.022 0.000 1.051 29 V CA 1.605 63.942 62.300 0.061 0.000 1.048 29 V CB -0.684 31.243 31.823 0.173 0.000 0.666 29 V HN 0.259 nan 8.190 nan 0.000 0.456 30 A N -0.248 122.603 122.820 0.052 0.000 1.902 30 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 30 A C 2.177 179.764 177.584 0.004 0.000 1.181 30 A CA 1.826 53.877 52.037 0.024 0.000 0.623 30 A CB -0.420 18.606 19.000 0.044 0.000 0.818 30 A HN 0.607 nan 8.150 nan 0.000 0.443 31 E N -1.080 119.126 120.200 0.010 0.000 2.150 31 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 31 E C 2.246 178.845 176.600 -0.003 0.000 0.985 31 E CA 1.047 57.452 56.400 0.007 0.000 0.814 31 E CB -0.068 29.638 29.700 0.009 0.000 0.752 31 E HN 0.425 nan 8.360 nan 0.000 0.466 32 R N 1.186 121.668 120.500 -0.030 0.000 2.115 32 R HA -0.021 4.319 4.340 -0.000 0.000 0.226 32 R C 1.855 178.058 176.300 -0.160 0.000 1.100 32 R CA 1.034 57.098 56.100 -0.060 0.000 0.980 32 R CB -0.432 29.822 30.300 -0.077 0.000 0.875 32 R HN 0.174 nan 8.270 nan 0.000 0.445 33 L N 0.046 121.141 121.223 -0.212 0.000 2.217 33 L HA 0.012 4.352 4.340 -0.000 0.000 0.211 33 L C 1.959 178.858 176.870 0.049 0.000 1.107 33 L CA 1.174 55.819 54.840 -0.325 0.000 0.783 33 L CB -0.346 41.600 42.059 -0.189 0.000 0.919 33 L HN 0.280 nan 8.230 nan 0.000 0.442 34 E N 0.179 120.408 120.200 0.048 0.000 2.208 34 E HA -0.071 4.278 4.350 -0.000 0.000 0.193 34 E C 0.588 177.257 176.600 0.116 0.000 0.988 34 E CA 0.463 56.910 56.400 0.078 0.000 0.828 34 E CB 0.264 29.988 29.700 0.040 0.000 0.763 34 E HN 0.399 nan 8.360 nan 0.000 0.478 35 K N 1.221 121.707 120.400 0.143 0.000 2.180 35 K HA 0.128 4.448 4.320 -0.000 0.000 0.251 35 K C -2.505 174.194 176.600 0.164 0.000 1.014 35 K CA -1.804 54.563 56.287 0.132 0.000 0.913 35 K CB 0.089 32.655 32.500 0.110 0.000 1.008 35 K HN -0.194 nan 8.250 nan 0.000 0.490 36 P HA -0.080 nan 4.420 nan 0.000 0.263 36 P C 0.037 177.186 177.300 -0.252 0.000 1.175 36 P CA 0.525 63.588 63.100 -0.062 0.000 0.761 36 P CB 0.428 32.106 31.700 -0.036 0.000 0.794 37 R N 3.062 123.309 120.500 -0.422 0.000 2.133 37 R HA -0.251 4.089 4.340 -0.000 0.000 0.247 37 R C 2.245 178.324 176.300 -0.367 0.000 1.151 37 R CA 1.965 57.657 56.100 -0.681 0.000 0.971 37 R CB -0.350 29.737 30.300 -0.354 0.000 0.866 37 R HN 0.574 nan 8.270 nan 0.000 0.447 38 R N 0.132 120.527 120.500 -0.175 0.000 2.193 38 R HA -0.078 4.262 4.340 -0.000 0.000 0.229 38 R C 1.747 178.031 176.300 -0.027 0.000 1.110 38 R CA 1.803 57.856 56.100 -0.078 0.000 0.988 38 R CB -0.600 29.671 30.300 -0.047 0.000 0.871 38 R HN 0.224 nan 8.270 nan 0.000 0.458 39 T N -2.649 111.905 114.554 -0.001 0.000 3.065 39 T HA 0.037 4.387 4.350 -0.000 0.000 0.252 39 T C 0.543 175.345 174.700 0.170 0.000 1.099 39 T CA -0.282 61.865 62.100 0.078 0.000 1.063 39 T CB -0.383 68.539 68.868 0.089 0.000 0.948 39 T HN 0.357 nan 8.240 nan 0.000 0.506 40 H N 1.453 120.519 119.070 -0.007 0.000 2.852 40 H HA 0.456 5.012 4.556 -0.000 0.000 0.362 40 H C 0.771 176.091 175.328 -0.013 0.000 1.122 40 H CA -0.491 55.551 56.048 -0.011 0.000 1.419 40 H CB 0.564 30.318 29.762 -0.015 0.000 1.401 40 H HN 0.458 nan 8.280 nan 0.000 0.609 41 A N 2.557 125.429 122.820 0.086 0.000 2.445 41 A HA 0.121 4.441 4.320 -0.000 0.000 0.242 41 A C -0.051 177.551 177.584 0.030 0.000 1.075 41 A CA -0.254 51.806 52.037 0.037 0.000 0.777 41 A CB 0.198 19.200 19.000 0.002 0.000 1.013 41 A HN 0.839 nan 8.150 nan 0.000 0.493 42 E N 1.265 121.478 120.200 0.022 0.000 2.621 42 E HA 0.411 4.761 4.350 -0.000 0.000 0.263 42 E C -1.522 175.088 176.600 0.016 0.000 1.033 42 E CA -0.368 56.040 56.400 0.014 0.000 0.778 42 E CB 1.698 31.409 29.700 0.019 0.000 1.426 42 E HN 0.377 nan 8.360 nan 0.000 0.394 43 V N 2.426 122.346 119.914 0.010 0.000 2.513 43 V HA 0.349 4.469 4.120 -0.000 0.000 0.299 43 V C 0.288 176.401 176.094 0.031 0.000 1.035 43 V CA -1.030 61.285 62.300 0.025 0.000 0.889 43 V CB 1.602 33.443 31.823 0.030 0.000 0.988 43 V HN 0.555 nan 8.190 nan 0.000 0.440 44 N N 2.153 120.875 118.700 0.038 0.000 2.458 44 N HA 0.453 5.193 4.740 -0.000 0.000 0.271 44 N C 1.074 176.611 175.510 0.044 0.000 1.210 44 N CA -0.619 52.455 53.050 0.039 0.000 0.978 44 N CB 1.893 40.399 38.487 0.031 0.000 1.206 44 N HN 0.509 nan 8.380 nan 0.000 0.536 45 L N 0.434 121.683 121.223 0.043 0.000 2.131 45 L HA -0.076 4.264 4.340 -0.000 0.000 0.210 45 L C 2.290 179.172 176.870 0.020 0.000 1.092 45 L CA 1.146 56.011 54.840 0.041 0.000 0.759 45 L CB -0.743 41.339 42.059 0.039 0.000 0.903 45 L HN 0.674 nan 8.230 nan 0.000 0.435 46 G N -0.170 108.636 108.800 0.010 0.000 2.450 46 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.220 46 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.220 46 G C 1.822 176.700 174.900 -0.036 0.000 1.130 46 G CA 0.566 45.657 45.100 -0.015 0.000 0.760 46 G HN 0.282 nan 8.290 nan 0.000 0.557 47 R N -0.245 120.259 120.500 0.005 0.000 2.100 47 R HA 0.182 4.521 4.340 -0.000 0.000 0.220 47 R C 2.524 178.854 176.300 0.050 0.000 1.091 47 R CA 0.442 56.562 56.100 0.034 0.000 0.986 47 R CB -0.198 30.176 30.300 0.124 0.000 0.888 47 R HN 0.401 nan 8.270 nan 0.000 0.444 48 I N 0.819 121.422 120.570 0.056 0.000 2.226 48 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 48 I C 2.299 178.431 176.117 0.026 0.000 1.100 48 I CA 1.334 62.675 61.300 0.068 0.000 1.374 48 I CB -0.291 37.752 38.000 0.071 0.000 1.057 48 I HN 0.215 nan 8.210 nan 0.000 0.413 49 E N 1.496 121.688 120.200 -0.012 0.000 2.153 49 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 49 E C 2.220 178.760 176.600 -0.101 0.000 0.988 49 E CA 1.384 57.761 56.400 -0.039 0.000 0.811 49 E CB -0.189 29.489 29.700 -0.038 0.000 0.746 49 E HN 0.260 nan 8.360 nan 0.000 0.466 50 R N -1.429 118.942 120.500 -0.215 0.000 2.119 50 R HA -0.040 4.300 4.340 -0.000 0.000 0.222 50 R C 0.956 176.957 176.300 -0.498 0.000 1.088 50 R CA 1.197 57.028 56.100 -0.448 0.000 0.984 50 R CB 0.009 29.851 30.300 -0.763 0.000 0.884 50 R HN 0.334 nan 8.270 nan 0.000 0.447 51 Y N -1.165 119.143 120.300 0.013 0.000 2.500 51 Y HA 0.443 4.993 4.550 -0.000 0.000 0.246 51 Y C 0.381 176.289 175.900 0.014 0.000 1.146 51 Y CA -0.594 57.512 58.100 0.011 0.000 1.230 51 Y CB 0.956 39.421 38.460 0.009 0.000 1.214 51 Y HN 0.036 nan 8.280 nan 0.000 0.526 52 A N 1.437 124.326 122.820 0.115 0.000 2.264 52 A HA 0.706 5.026 4.320 -0.000 0.000 0.304 52 A C -0.349 177.271 177.584 0.060 0.000 1.100 52 A CA -0.437 51.653 52.037 0.087 0.000 0.839 52 A CB 0.641 19.683 19.000 0.071 0.000 1.121 52 A HN 0.366 nan 8.150 nan 0.000 0.496 53 Q N 0.431 120.264 119.800 0.055 0.000 2.379 53 Q HA 0.518 4.858 4.340 -0.000 0.000 0.278 53 Q C -1.239 174.783 176.000 0.037 0.000 1.068 53 Q CA -0.781 55.047 55.803 0.042 0.000 0.816 53 Q CB 1.449 30.214 28.738 0.044 0.000 1.387 53 Q HN 0.682 nan 8.270 nan 0.000 0.413 54 E N 1.288 121.504 120.200 0.026 0.000 2.437 54 E HA -0.073 4.277 4.350 -0.000 0.000 0.263 54 E C -0.444 176.166 176.600 0.017 0.000 1.030 54 E CA 0.589 57.002 56.400 0.020 0.000 0.934 54 E CB 0.281 29.988 29.700 0.011 0.000 0.943 54 E HN 0.686 nan 8.360 nan 0.000 0.444 55 D N 1.108 121.514 120.400 0.011 0.000 3.028 55 D HA -0.194 4.446 4.640 -0.000 0.000 0.207 55 D C -0.337 175.970 176.300 0.012 0.000 1.100 55 D CA 1.215 55.211 54.000 -0.006 0.000 0.995 55 D CB -0.589 40.190 40.800 -0.035 0.000 1.108 55 D HN 0.562 nan 8.370 nan 0.000 0.421 56 E N 0.692 120.919 120.200 0.045 0.000 2.220 56 E HA 0.280 4.630 4.350 -0.000 0.000 0.256 56 E C -0.888 175.755 176.600 0.072 0.000 0.881 56 E CA -0.318 56.129 56.400 0.077 0.000 0.766 56 E CB 1.018 30.764 29.700 0.077 0.000 1.187 56 E HN -0.179 nan 8.360 nan 0.000 0.419 57 T N 3.190 117.794 114.554 0.084 0.000 2.817 57 T HA 0.088 4.437 4.350 -0.000 0.000 0.295 57 T C 0.081 174.833 174.700 0.086 0.000 0.958 57 T CA -0.255 61.901 62.100 0.093 0.000 1.157 57 T CB 0.558 69.497 68.868 0.120 0.000 0.898 57 T HN 0.222 nan 8.240 nan 0.000 0.536 58 V N 5.210 125.180 119.914 0.093 0.000 2.555 58 V HA 0.199 4.319 4.120 -0.000 0.000 0.286 58 V C 0.304 176.459 176.094 0.102 0.000 1.044 58 V CA -0.338 62.015 62.300 0.087 0.000 1.026 58 V CB 1.187 33.066 31.823 0.094 0.000 0.981 58 V HN 0.624 nan 8.190 nan 0.000 0.480 59 V N 6.118 126.079 119.914 0.079 0.000 2.376 59 V HA 0.335 4.455 4.120 -0.000 0.000 0.287 59 V C -0.179 175.946 176.094 0.052 0.000 1.015 59 V CA -0.520 61.838 62.300 0.097 0.000 0.834 59 V CB 1.908 33.800 31.823 0.115 0.000 1.001 59 V HN 0.605 nan 8.190 nan 0.000 0.428 60 V N 8.326 128.256 119.914 0.026 0.000 2.333 60 V HA 0.317 4.437 4.120 -0.000 0.000 0.274 60 V C -1.624 174.447 176.094 -0.039 0.000 1.028 60 V CA -1.471 60.817 62.300 -0.020 0.000 0.851 60 V CB 1.866 33.648 31.823 -0.068 0.000 1.000 60 V HN 0.750 nan 8.190 nan 0.000 0.456 61 P HA 0.259 nan 4.420 nan 0.000 0.228 61 P C 0.417 177.647 177.300 -0.117 0.000 1.748 61 P CA 0.630 63.689 63.100 -0.069 0.000 0.909 61 P CB 0.503 32.166 31.700 -0.060 0.000 1.882 62 G N 0.022 108.763 108.800 -0.100 0.000 2.623 62 G HA2 0.185 4.145 3.960 -0.000 0.000 0.085 62 G HA3 0.185 4.145 3.960 -0.000 0.000 0.085 62 G C -1.640 173.199 174.900 -0.101 0.000 1.116 62 G CA -0.421 44.639 45.100 -0.067 0.000 1.200 62 G HN 0.235 nan 8.290 nan 0.000 0.556 63 K N 0.004 120.354 120.400 -0.084 0.000 2.371 63 K HA 0.682 5.002 4.320 -0.000 0.000 0.251 63 K C -1.295 175.226 176.600 -0.132 0.000 0.934 63 K CA -0.575 55.627 56.287 -0.141 0.000 0.798 63 K CB 2.485 34.946 32.500 -0.064 0.000 1.204 63 K HN 0.272 nan 8.250 nan 0.000 0.427 64 V N 5.468 125.259 119.914 -0.205 0.000 2.394 64 V HA 0.365 4.484 4.120 -0.000 0.000 0.282 64 V C -0.056 176.056 176.094 0.030 0.000 1.031 64 V CA -0.729 61.528 62.300 -0.073 0.000 0.881 64 V CB 1.016 32.813 31.823 -0.043 0.000 0.982 64 V HN 0.659 nan 8.190 nan 0.000 0.451 65 L N 3.181 124.429 121.223 0.042 0.000 2.334 65 L HA 0.589 4.929 4.340 -0.000 0.000 0.270 65 L C 1.474 178.382 176.870 0.063 0.000 1.018 65 L CA -0.546 54.325 54.840 0.053 0.000 0.811 65 L CB 1.400 43.479 42.059 0.034 0.000 1.271 65 L HN 0.724 nan 8.230 nan 0.000 0.443 66 G N 0.218 109.053 108.800 0.057 0.000 3.210 66 G HA2 0.021 3.981 3.960 -0.000 0.000 0.220 66 G HA3 0.021 3.981 3.960 -0.000 0.000 0.220 66 G C 0.389 175.310 174.900 0.035 0.000 1.200 66 G CA -0.068 45.062 45.100 0.050 0.000 0.834 66 G HN 0.450 nan 8.290 nan 0.000 0.524 67 S N -0.140 115.578 115.700 0.031 0.000 2.584 67 S HA 0.652 5.122 4.470 -0.000 0.000 0.273 67 S C 0.779 175.391 174.600 0.020 0.000 1.311 67 S CA 0.475 58.689 58.200 0.023 0.000 1.034 67 S CB 1.237 64.449 63.200 0.020 0.000 0.939 67 S HN 1.255 nan 8.310 nan 0.000 0.513 68 G N 0.768 109.576 108.800 0.014 0.000 2.728 68 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.294 68 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.294 68 G C -1.221 173.683 174.900 0.008 0.000 1.342 68 G CA -0.591 44.514 45.100 0.008 0.000 0.866 68 G HN 0.918 nan 8.290 nan 0.000 0.534 69 V N 0.234 120.149 119.914 0.001 0.000 2.540 69 V HA 0.722 4.842 4.120 -0.000 0.000 0.302 69 V C -0.116 175.978 176.094 -0.001 0.000 1.035 69 V CA -0.624 61.677 62.300 0.001 0.000 0.873 69 V CB 1.542 33.363 31.823 -0.003 0.000 0.992 69 V HN 1.160 nan 8.190 nan 0.000 0.428 70 L N 4.082 125.308 121.223 0.005 0.000 2.333 70 L HA 0.542 4.882 4.340 -0.000 0.000 0.280 70 L C 0.447 177.319 176.870 0.003 0.000 1.004 70 L CA 0.700 55.544 54.840 0.007 0.000 0.820 70 L CB 1.783 43.854 42.059 0.020 0.000 1.247 70 L HN 0.740 nan 8.230 nan 0.000 0.416 71 Q N 2.378 122.178 119.800 -0.001 0.000 2.477 71 Q HA 0.237 4.577 4.340 -0.000 0.000 0.252 71 Q C -0.184 175.816 176.000 0.001 0.000 0.869 71 Q CA -0.146 55.656 55.803 -0.001 0.000 0.969 71 Q CB 0.608 29.343 28.738 -0.005 0.000 1.144 71 Q HN 0.557 nan 8.270 nan 0.000 0.577 72 K N 2.217 122.618 120.400 0.002 0.000 2.527 72 K HA -0.063 4.257 4.320 -0.000 0.000 0.278 72 K C -0.318 176.288 176.600 0.011 0.000 0.981 72 K CA 0.305 56.596 56.287 0.007 0.000 1.009 72 K CB 0.250 32.756 32.500 0.010 0.000 0.895 72 K HN -0.023 nan 8.250 nan 0.000 0.493 73 D N 3.292 123.698 120.400 0.010 0.000 2.563 73 D HA 0.117 4.757 4.640 -0.000 0.000 0.222 73 D C -0.622 175.688 176.300 0.017 0.000 1.145 73 D CA -0.539 53.467 54.000 0.010 0.000 1.001 73 D CB -0.028 40.775 40.800 0.005 0.000 1.049 73 D HN 0.258 nan 8.370 nan 0.000 0.515 74 V N -0.074 119.856 119.914 0.025 0.000 2.994 74 V HA 0.701 4.821 4.120 -0.000 0.000 0.318 74 V C 0.336 176.456 176.094 0.044 0.000 1.085 74 V CA -0.816 61.507 62.300 0.037 0.000 0.998 74 V CB 1.758 33.611 31.823 0.049 0.000 1.063 74 V HN 0.193 nan 8.190 nan 0.000 0.447 75 T N 2.250 116.838 114.554 0.057 0.000 2.749 75 T HA 0.612 4.962 4.350 -0.000 0.000 0.287 75 T C -0.368 174.396 174.700 0.106 0.000 0.970 75 T CA -0.203 61.938 62.100 0.068 0.000 0.980 75 T CB 1.103 70.011 68.868 0.066 0.000 0.924 75 T HN 0.670 nan 8.240 nan 0.000 0.456 76 V N 2.923 122.922 119.914 0.141 0.000 2.435 76 V HA 0.770 4.890 4.120 -0.000 0.000 0.290 76 V C 0.094 176.374 176.094 0.310 0.000 1.030 76 V CA -0.952 61.478 62.300 0.216 0.000 0.881 76 V CB 1.421 33.411 31.823 0.278 0.000 0.983 76 V HN 1.023 nan 8.190 nan 0.000 0.445 77 A N 4.035 127.003 122.820 0.247 0.000 2.304 77 A HA 0.971 5.291 4.320 -0.000 0.000 0.314 77 A C -0.118 177.527 177.584 0.101 0.000 1.187 77 A CA -0.050 52.133 52.037 0.243 0.000 0.810 77 A CB 1.251 20.379 19.000 0.213 0.000 1.183 77 A HN 1.374 nan 8.150 nan 0.000 0.487 78 A N 1.670 124.468 122.820 -0.038 0.000 2.564 78 A HA 0.668 4.988 4.320 -0.000 0.000 0.288 78 A C 0.651 178.092 177.584 -0.238 0.000 1.164 78 A CA -0.117 51.741 52.037 -0.299 0.000 0.712 78 A CB 0.185 18.728 19.000 -0.762 0.000 1.303 78 A HN 1.069 nan 8.150 nan 0.000 0.418 79 V N 0.091 119.878 119.914 -0.210 0.000 2.427 79 V HA 0.044 4.163 4.120 -0.000 0.000 0.248 79 V C 0.661 176.690 176.094 -0.108 0.000 1.051 79 V CA 2.637 64.868 62.300 -0.116 0.000 1.048 79 V CB -0.683 31.092 31.823 -0.081 0.000 0.666 79 V HN 0.932 nan 8.190 nan 0.000 0.456 80 D N -2.957 117.296 120.400 -0.246 0.000 2.694 80 D HA 0.414 5.054 4.640 -0.000 0.000 0.260 80 D C -1.714 174.380 176.300 -0.343 0.000 1.250 80 D CA -0.572 53.354 54.000 -0.124 0.000 0.763 80 D CB 1.330 42.128 40.800 -0.003 0.000 1.311 80 D HN -0.080 nan 8.370 nan 0.000 0.420 81 F N 0.477 120.438 119.950 0.018 0.000 2.588 81 F HA 0.524 5.051 4.527 -0.000 0.000 0.314 81 F C 0.899 176.709 175.800 0.016 0.000 1.069 81 F CA -0.888 57.123 58.000 0.019 0.000 0.931 81 F CB 1.809 40.819 39.000 0.017 0.000 1.260 81 F HN 0.230 nan 8.300 nan 0.000 0.465 82 S N 0.163 115.979 115.700 0.194 0.000 2.608 82 S HA 0.388 4.858 4.470 -0.000 0.000 0.261 82 S C 1.258 175.929 174.600 0.118 0.000 1.314 82 S CA -0.156 58.115 58.200 0.118 0.000 0.992 82 S CB 1.017 64.265 63.200 0.080 0.000 0.935 82 S HN 0.940 nan 8.310 nan 0.000 0.564 83 G N 0.305 109.149 108.800 0.073 0.000 2.422 83 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.218 83 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.218 83 G C 1.227 176.150 174.900 0.038 0.000 1.146 83 G CA 1.184 46.313 45.100 0.048 0.000 0.769 83 G HN 0.733 nan 8.290 nan 0.000 0.547 84 T N 1.429 116.008 114.554 0.042 0.000 2.812 84 T HA 0.126 4.476 4.350 -0.000 0.000 0.264 84 T C 2.834 177.560 174.700 0.044 0.000 1.042 84 T CA 1.273 63.394 62.100 0.034 0.000 1.140 84 T CB -0.305 68.582 68.868 0.032 0.000 0.870 84 T HN 0.364 nan 8.240 nan 0.000 0.445 85 A N 1.681 124.547 122.820 0.077 0.000 1.865 85 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 85 A C 2.171 179.802 177.584 0.077 0.000 1.191 85 A CA 2.085 54.188 52.037 0.109 0.000 0.623 85 A CB -0.785 18.329 19.000 0.190 0.000 0.826 85 A HN 0.603 nan 8.150 nan 0.000 0.444 86 E N -1.072 119.156 120.200 0.047 0.000 2.209 86 E HA -0.162 4.188 4.350 -0.000 0.000 0.196 86 E C 1.827 178.371 176.600 -0.094 0.000 0.993 86 E CA 1.595 57.919 56.400 -0.126 0.000 0.819 86 E CB -0.119 29.476 29.700 -0.175 0.000 0.745 86 E HN 0.585 nan 8.360 nan 0.000 0.477 87 T N 0.336 114.869 114.554 -0.036 0.000 2.809 87 T HA -0.040 4.310 4.350 -0.000 0.000 0.260 87 T C 1.618 176.305 174.700 -0.022 0.000 1.039 87 T CA 1.053 63.135 62.100 -0.030 0.000 1.141 87 T CB -0.011 68.849 68.868 -0.012 0.000 0.869 87 T HN 0.140 nan 8.240 nan 0.000 0.437 88 K N 0.707 121.104 120.400 -0.005 0.000 2.057 88 K HA 0.074 4.394 4.320 -0.000 0.000 0.206 88 K C 2.174 178.773 176.600 -0.003 0.000 1.050 88 K CA 1.037 57.325 56.287 0.002 0.000 0.935 88 K CB -0.256 32.253 32.500 0.016 0.000 0.715 88 K HN 0.316 nan 8.250 nan 0.000 0.439 89 I N 1.450 122.017 120.570 -0.005 0.000 2.252 89 I HA -0.239 3.930 4.170 -0.000 0.000 0.245 89 I C 1.341 177.438 176.117 -0.033 0.000 1.102 89 I CA 1.123 62.418 61.300 -0.009 0.000 1.385 89 I CB -0.184 37.814 38.000 -0.003 0.000 1.064 89 I HN 0.099 nan 8.210 nan 0.000 0.414 90 D N 0.464 120.828 120.400 -0.059 0.000 2.371 90 D HA -0.123 4.517 4.640 -0.000 0.000 0.221 90 D C 2.084 178.363 176.300 -0.035 0.000 0.986 90 D CA 0.724 54.689 54.000 -0.058 0.000 0.899 90 D CB -0.023 40.730 40.800 -0.078 0.000 0.902 90 D HN 0.488 nan 8.370 nan 0.000 0.530 91 Q N -0.250 119.536 119.800 -0.025 0.000 2.245 91 Q HA -0.024 4.316 4.340 -0.000 0.000 0.201 91 Q C 2.015 178.008 176.000 -0.012 0.000 0.955 91 Q CA 0.854 56.647 55.803 -0.016 0.000 0.870 91 Q CB 0.547 29.278 28.738 -0.011 0.000 0.945 91 Q HN 0.309 nan 8.270 nan 0.000 0.461 92 V N -5.524 114.384 119.914 -0.009 0.000 3.548 92 V HA 0.510 4.630 4.120 -0.000 0.000 0.279 92 V C 0.652 176.744 176.094 -0.003 0.000 1.446 92 V CA 0.462 62.760 62.300 -0.005 0.000 1.023 92 V CB 0.732 32.554 31.823 -0.000 0.000 0.820 92 V HN 0.208 nan 8.190 nan 0.000 0.438 93 G N -0.117 108.679 108.800 -0.007 0.000 3.111 93 G HA2 0.591 4.551 3.960 -0.000 0.000 0.158 93 G HA3 0.591 4.551 3.960 -0.000 0.000 0.158 93 G C -1.441 173.449 174.900 -0.016 0.000 1.161 93 G CA 0.011 45.109 45.100 -0.004 0.000 1.025 93 G HN 0.270 nan 8.290 nan 0.000 0.619 94 E N -0.566 119.625 120.200 -0.015 0.000 2.291 94 E HA 0.561 4.911 4.350 -0.000 0.000 0.276 94 E C -0.972 175.592 176.600 -0.061 0.000 0.896 94 E CA -0.804 55.572 56.400 -0.040 0.000 0.774 94 E CB 2.063 31.751 29.700 -0.020 0.000 1.227 94 E HN 0.709 nan 8.360 nan 0.000 0.413 95 A N 3.236 125.951 122.820 -0.175 0.000 2.289 95 A HA 0.631 4.951 4.320 -0.000 0.000 0.298 95 A C -0.817 176.600 177.584 -0.279 0.000 1.208 95 A CA -0.384 51.419 52.037 -0.390 0.000 0.845 95 A CB 0.905 19.392 19.000 -0.856 0.000 1.125 95 A HN 0.318 nan 8.150 nan 0.000 0.517 96 V N 2.154 122.054 119.914 -0.025 0.000 2.876 96 V HA 0.539 4.659 4.120 -0.000 0.000 0.312 96 V C 0.516 176.772 176.094 0.271 0.000 1.085 96 V CA -0.307 62.044 62.300 0.085 0.000 0.945 96 V CB 2.352 34.229 31.823 0.089 0.000 1.017 96 V HN 1.140 nan 8.190 nan 0.000 0.428 97 S N 3.599 119.402 115.700 0.173 0.000 2.580 97 S HA 0.284 4.754 4.470 -0.000 0.000 0.274 97 S C 0.802 175.444 174.600 0.071 0.000 1.329 97 S CA -0.327 57.975 58.200 0.171 0.000 1.036 97 S CB 1.025 64.282 63.200 0.096 0.000 0.919 97 S HN 0.533 nan 8.310 nan 0.000 0.515 98 L N 2.103 123.340 121.223 0.023 0.000 2.261 98 L HA 0.016 4.356 4.340 -0.000 0.000 0.216 98 L C 2.240 179.000 176.870 -0.183 0.000 1.114 98 L CA 1.729 56.520 54.840 -0.081 0.000 0.777 98 L CB -1.104 40.901 42.059 -0.091 0.000 0.910 98 L HN 0.819 nan 8.230 nan 0.000 0.440 99 E N -1.373 118.761 120.200 -0.110 0.000 2.208 99 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 99 E C 2.162 178.693 176.600 -0.116 0.000 0.988 99 E CA 0.746 57.069 56.400 -0.128 0.000 0.828 99 E CB -0.048 29.609 29.700 -0.072 0.000 0.763 99 E HN 0.565 nan 8.360 nan 0.000 0.478 100 Q N -0.106 119.655 119.800 -0.065 0.000 2.096 100 Q HA 0.062 4.402 4.340 -0.000 0.000 0.197 100 Q C 2.251 178.226 176.000 -0.043 0.000 0.964 100 Q CA 0.956 56.736 55.803 -0.038 0.000 0.838 100 Q CB -0.095 28.641 28.738 -0.002 0.000 0.906 100 Q HN 0.267 nan 8.270 nan 0.000 0.444 101 A N 1.643 124.433 122.820 -0.049 0.000 1.873 101 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 101 A C 2.078 179.603 177.584 -0.097 0.000 1.193 101 A CA 1.413 53.450 52.037 0.000 0.000 0.629 101 A CB -0.895 18.137 19.000 0.054 0.000 0.826 101 A HN 0.325 nan 8.150 nan 0.000 0.447 102 I N -0.647 119.658 120.570 -0.442 0.000 2.399 102 I HA -0.292 3.878 4.170 -0.000 0.000 0.254 102 I C 2.557 178.569 176.117 -0.175 0.000 1.146 102 I CA 1.936 62.900 61.300 -0.560 0.000 1.412 102 I CB -0.303 37.301 38.000 -0.659 0.000 1.076 102 I HN 0.595 nan 8.210 nan 0.000 0.432 103 E N 1.019 121.156 120.200 -0.105 0.000 2.060 103 E HA -0.137 4.213 4.350 -0.000 0.000 0.189 103 E C 1.591 178.201 176.600 0.016 0.000 0.974 103 E CA 0.671 57.050 56.400 -0.037 0.000 0.808 103 E CB 0.173 29.850 29.700 -0.038 0.000 0.768 103 E HN 0.442 nan 8.360 nan 0.000 0.453 104 N N 1.127 119.847 118.700 0.034 0.000 2.521 104 N HA -0.084 4.656 4.740 -0.000 0.000 0.188 104 N C 0.003 175.574 175.510 0.102 0.000 1.146 104 N CA 0.576 53.662 53.050 0.059 0.000 0.893 104 N CB 0.208 38.729 38.487 0.056 0.000 0.975 104 N HN 0.082 nan 8.380 nan 0.000 0.451 105 N N -0.292 118.498 118.700 0.151 0.000 2.805 105 N HA 0.101 4.841 4.740 -0.000 0.000 0.216 105 N C -2.447 173.284 175.510 0.368 0.000 1.447 105 N CA -0.992 52.194 53.050 0.227 0.000 0.785 105 N CB 0.786 39.427 38.487 0.256 0.000 1.458 105 N HN -0.166 nan 8.380 nan 0.000 0.547 106 P HA -0.030 nan 4.420 nan 0.000 0.226 106 P C 0.278 177.808 177.300 0.383 0.000 1.153 106 P CA 0.969 64.268 63.100 0.332 0.000 0.777 106 P CB 0.591 32.379 31.700 0.146 0.000 0.794 107 E N -0.294 120.042 120.200 0.228 0.000 2.435 107 E HA 0.204 4.554 4.350 -0.000 0.000 0.195 107 E C 1.304 177.886 176.600 -0.030 0.000 1.029 107 E CA 0.517 56.974 56.400 0.096 0.000 0.865 107 E CB -1.016 28.717 29.700 0.055 0.000 0.833 107 E HN 0.198 nan 8.360 nan 0.000 0.510 108 G N 1.662 110.459 108.800 -0.006 0.000 2.372 108 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.297 108 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.297 108 G C 0.038 174.772 174.900 -0.278 0.000 1.005 108 G CA 0.523 45.375 45.100 -0.412 0.000 1.173 108 G HN 0.306 nan 8.290 nan 0.000 0.511 109 S N 0.150 115.793 115.700 -0.095 0.000 2.593 109 S HA 0.684 5.154 4.470 -0.000 0.000 0.297 109 S C 0.478 175.070 174.600 -0.012 0.000 1.112 109 S CA -0.316 57.821 58.200 -0.104 0.000 1.043 109 S CB 1.326 64.510 63.200 -0.026 0.000 1.054 109 S HN 0.900 nan 8.310 nan 0.000 0.516 110 H N -1.534 117.502 119.070 -0.056 0.000 2.677 110 H HA -0.121 4.435 4.556 -0.000 0.000 0.321 110 H C -0.457 174.849 175.328 -0.036 0.000 1.171 110 H CA 0.828 56.855 56.048 -0.034 0.000 1.139 110 H CB -1.775 27.981 29.762 -0.010 0.000 1.515 110 H HN 0.672 nan 8.280 nan 0.000 0.423 111 V N 0.660 120.557 119.914 -0.028 0.000 2.769 111 V HA 0.713 4.833 4.120 -0.000 0.000 0.312 111 V C -0.231 175.832 176.094 -0.051 0.000 1.061 111 V CA -0.990 61.283 62.300 -0.045 0.000 0.931 111 V CB 2.624 34.350 31.823 -0.161 0.000 1.010 111 V HN 0.417 nan 8.190 nan 0.000 0.433 112 R N 4.479 124.969 120.500 -0.017 0.000 2.435 112 R HA 0.644 4.984 4.340 -0.000 0.000 0.308 112 R C -1.787 174.508 176.300 -0.008 0.000 0.975 112 R CA -0.346 55.747 56.100 -0.012 0.000 0.867 112 R CB 1.618 31.931 30.300 0.022 0.000 1.171 112 R HN 0.637 nan 8.270 nan 0.000 0.470 113 V N 6.227 126.122 119.914 -0.032 0.000 2.508 113 V HA 0.333 4.453 4.120 -0.000 0.000 0.281 113 V C 0.147 176.233 176.094 -0.013 0.000 1.041 113 V CA -0.158 62.128 62.300 -0.023 0.000 1.016 113 V CB 0.950 32.747 31.823 -0.043 0.000 0.984 113 V HN 0.602 nan 8.190 nan 0.000 0.478 114 I N 6.154 126.728 120.570 0.007 0.000 2.498 114 I HA 0.624 4.794 4.170 -0.000 0.000 0.290 114 I C 0.013 176.137 176.117 0.013 0.000 1.032 114 I CA -0.474 60.838 61.300 0.019 0.000 1.073 114 I CB 1.945 39.983 38.000 0.063 0.000 1.251 114 I HN 0.809 nan 8.210 nan 0.000 0.426 115 R N 0.000 120.505 120.500 0.008 0.000 2.786 115 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 115 R CA 0.000 56.105 56.100 0.009 0.000 0.921 115 R CB 0.000 30.298 30.300 -0.004 0.000 0.687 115 R HN 0.000 nan 8.270 nan 0.000 0.535