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 1vow_1_O DATA FIRST_RESID 3 DATA SEQUENCE HGKAGRKLNR NSSARVALAR AQATALLREG RIQTTLTKAK ELRPFVEQLI DATA SEQUENCE TTAKGGDLHS RRLVAQDIHD KDVVRKVMDE VAPKYAERPG GYTRILRVGT DATA SEQUENCE RRGDGVTMAL IELV 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.330 175.328 0.003 0.000 0.993 3 H CA 0.000 56.049 56.048 0.002 0.000 1.023 3 H CB 0.000 29.763 29.762 0.002 0.000 1.292 4 G N -0.289 108.621 108.800 0.184 0.000 2.590 4 G HA2 0.442 4.402 3.960 0.000 0.000 0.276 4 G HA3 0.442 4.402 3.960 0.000 0.000 0.276 4 G C -0.380 174.568 174.900 0.079 0.000 1.337 4 G CA 0.437 45.594 45.100 0.096 0.000 1.030 4 G HN 0.986 nan 8.290 nan 0.000 0.534 5 K N -3.116 117.308 120.400 0.039 0.000 1.636 5 K HA 0.662 4.982 4.320 0.000 0.000 0.293 5 K C 1.215 177.822 176.600 0.012 0.000 0.829 5 K CA 1.039 57.339 56.287 0.021 0.000 0.384 5 K CB -0.547 31.980 32.500 0.046 0.000 3.022 5 K HN 1.852 nan 8.250 nan 0.000 1.074 6 A N 0.378 123.208 122.820 0.017 0.000 1.344 6 A HA 0.168 4.488 4.320 0.000 0.000 0.222 6 A C 1.547 179.136 177.584 0.009 0.000 0.364 6 A CA 2.877 54.922 52.037 0.013 0.000 1.096 6 A CB -2.362 16.647 19.000 0.014 0.000 1.468 6 A HN 2.350 nan 8.150 nan 0.000 0.722 7 G N -3.410 105.393 108.800 0.005 0.000 2.361 7 G HA2 0.551 4.511 3.960 0.000 0.000 0.331 7 G HA3 0.551 4.511 3.960 0.000 0.000 0.331 7 G C -0.401 174.501 174.900 0.004 0.000 1.324 7 G CA 0.302 45.403 45.100 0.002 0.000 0.984 7 G HN 2.200 nan 8.290 nan 0.000 0.586 8 R N -0.488 120.015 120.500 0.005 0.000 1.884 8 R HA -0.085 4.255 4.340 0.000 0.000 0.377 8 R C 0.375 176.677 176.300 0.003 0.000 1.211 8 R CA 1.619 57.723 56.100 0.008 0.000 1.026 8 R CB -1.061 29.247 30.300 0.014 0.000 3.052 8 R HN 0.845 nan 8.270 nan 0.000 0.489 9 K N 0.900 121.300 120.400 -0.001 0.000 1.884 9 K HA 0.815 5.135 4.320 0.000 0.000 0.250 9 K C -0.900 175.698 176.600 -0.003 0.000 1.009 9 K CA -1.090 55.194 56.287 -0.005 0.000 0.925 9 K CB 0.914 33.406 32.500 -0.014 0.000 1.839 9 K HN 0.137 nan 8.250 nan 0.000 0.735 10 L N 1.126 122.345 121.223 -0.007 0.000 2.795 10 L HA 0.265 4.605 4.340 0.000 0.000 0.260 10 L C -0.708 176.157 176.870 -0.010 0.000 0.935 10 L CA -0.151 54.685 54.840 -0.007 0.000 0.985 10 L CB 1.681 43.738 42.059 -0.002 0.000 1.433 10 L HN 0.633 nan 8.230 nan 0.000 0.447 11 N N 1.994 120.687 118.700 -0.012 0.000 2.513 11 N HA 0.094 4.834 4.740 0.000 0.000 0.196 11 N C 0.451 175.954 175.510 -0.012 0.000 1.041 11 N CA 0.179 53.222 53.050 -0.012 0.000 0.916 11 N CB 0.471 38.950 38.487 -0.014 0.000 1.172 11 N HN 0.633 nan 8.380 nan 0.000 0.444 12 R N 2.140 122.632 120.500 -0.013 0.000 2.694 12 R HA 0.099 4.439 4.340 0.000 0.000 0.268 12 R C -0.351 175.942 176.300 -0.012 0.000 1.061 12 R CA -0.026 56.066 56.100 -0.014 0.000 1.133 12 R CB -0.557 29.732 30.300 -0.018 0.000 1.020 12 R HN 0.230 nan 8.270 nan 0.000 0.475 13 N N 1.154 119.847 118.700 -0.011 0.000 2.028 13 N HA -0.183 4.557 4.740 0.000 0.000 0.277 13 N C -0.271 175.235 175.510 -0.007 0.000 1.212 13 N CA 1.029 54.074 53.050 -0.009 0.000 0.833 13 N CB 0.205 38.686 38.487 -0.009 0.000 1.058 13 N HN 0.566 nan 8.380 nan 0.000 0.475 14 S N -0.060 115.638 115.700 -0.004 0.000 2.671 14 S HA 0.022 4.492 4.470 0.000 0.000 0.220 14 S C 0.971 175.571 174.600 0.001 0.000 0.951 14 S CA -0.120 58.080 58.200 -0.001 0.000 0.932 14 S CB 0.126 63.326 63.200 0.000 0.000 0.777 14 S HN 0.604 nan 8.310 nan 0.000 0.508 15 S N 0.261 115.959 115.700 -0.002 0.000 2.960 15 S HA 0.425 4.895 4.470 0.000 0.000 0.256 15 S C 0.834 175.431 174.600 -0.004 0.000 1.017 15 S CA 0.076 58.275 58.200 -0.001 0.000 1.144 15 S CB 0.184 63.382 63.200 -0.003 0.000 1.109 15 S HN 0.379 nan 8.310 nan 0.000 0.638 16 A N 1.045 123.861 122.820 -0.007 0.000 2.507 16 A HA 0.475 4.795 4.320 0.000 0.000 0.270 16 A C 1.380 178.955 177.584 -0.015 0.000 1.318 16 A CA -0.242 51.787 52.037 -0.014 0.000 0.924 16 A CB -0.059 18.931 19.000 -0.017 0.000 1.061 16 A HN 0.235 nan 8.150 nan 0.000 0.516 17 R N -0.808 119.692 120.500 -0.001 0.000 2.546 17 R HA 0.284 4.624 4.340 0.000 0.000 0.320 17 R C 0.110 176.429 176.300 0.032 0.000 1.021 17 R CA 0.411 56.519 56.100 0.012 0.000 1.088 17 R CB 0.589 30.902 30.300 0.022 0.000 1.278 17 R HN 0.355 nan 8.270 nan 0.000 0.557 18 V N -1.157 118.769 119.914 0.020 0.000 5.046 18 V HA 0.352 4.472 4.120 0.000 0.000 0.740 18 V C -1.645 174.458 176.094 0.015 0.000 2.246 18 V CA 0.392 62.716 62.300 0.040 0.000 3.303 18 V CB 0.477 32.330 31.823 0.049 0.000 0.949 18 V HN 0.063 nan 8.190 nan 0.000 0.568 19 A N 0.645 123.461 122.820 -0.007 0.000 2.893 19 A HA 0.751 5.071 4.320 0.000 0.000 0.298 19 A C -0.625 176.943 177.584 -0.027 0.000 1.227 19 A CA 0.681 52.709 52.037 -0.015 0.000 0.845 19 A CB 0.985 19.978 19.000 -0.011 0.000 1.430 19 A HN 0.834 nan 8.150 nan 0.000 0.493 20 L N 0.769 121.966 121.223 -0.043 0.000 1.350 20 L HA 0.362 4.702 4.340 0.000 0.000 0.067 20 L C 1.780 178.607 176.870 -0.071 0.000 1.551 20 L CA 0.794 55.602 54.840 -0.052 0.000 1.091 20 L CB -0.529 41.495 42.059 -0.058 0.000 2.173 20 L HN 0.680 nan 8.230 nan 0.000 0.434 21 A N 0.435 123.184 122.820 -0.118 0.000 2.248 21 A HA -0.020 4.300 4.320 0.000 0.000 0.210 21 A C 1.465 178.982 177.584 -0.112 0.000 1.174 21 A CA 0.845 52.791 52.037 -0.152 0.000 0.750 21 A CB -0.689 18.138 19.000 -0.287 0.000 0.780 21 A HN 0.462 nan 8.150 nan 0.000 0.478 22 R N -0.861 119.598 120.500 -0.068 0.000 2.449 22 R HA 0.377 4.717 4.340 0.000 0.000 0.262 22 R C 0.449 176.753 176.300 0.006 0.000 1.006 22 R CA 0.594 56.686 56.100 -0.014 0.000 1.104 22 R CB 0.041 30.348 30.300 0.011 0.000 1.206 22 R HN 0.418 nan 8.270 nan 0.000 0.538 23 A N -0.240 122.572 122.820 -0.014 0.000 0.000 23 A HA 0.002 4.322 4.320 0.000 0.000 0.000 23 A C 0.546 178.118 177.584 -0.020 0.000 0.000 23 A CA -0.438 51.596 52.037 -0.005 0.000 0.000 23 A CB 0.089 19.090 19.000 0.001 0.000 0.000 23 A HN 0.200 nan 8.150 nan 0.000 0.000 24 Q N -0.975 118.804 119.800 -0.036 0.000 2.258 24 Q HA 0.354 4.694 4.340 0.000 0.000 0.173 24 Q C 1.419 177.389 176.000 -0.050 0.000 0.618 24 Q CA 0.966 56.743 55.803 -0.043 0.000 0.841 24 Q CB 0.124 28.828 28.738 -0.055 0.000 1.177 24 Q HN 0.800 nan 8.270 nan 0.000 0.441 25 A N 1.219 123.995 122.820 -0.074 0.000 2.278 25 A HA 0.094 4.414 4.320 0.000 0.000 0.212 25 A C 1.521 179.074 177.584 -0.052 0.000 1.213 25 A CA 1.116 53.108 52.037 -0.076 0.000 0.840 25 A CB -0.469 18.452 19.000 -0.131 0.000 0.866 25 A HN 0.581 nan 8.150 nan 0.000 0.489 26 T N -2.984 111.547 114.554 -0.038 0.000 3.088 26 T HA 0.261 4.611 4.350 0.000 0.000 0.259 26 T C 1.221 175.914 174.700 -0.012 0.000 1.122 26 T CA 0.737 62.828 62.100 -0.016 0.000 1.095 26 T CB -0.156 68.709 68.868 -0.004 0.000 0.930 26 T HN 0.498 nan 8.240 nan 0.000 0.508 27 A N 0.630 123.440 122.820 -0.017 0.000 2.728 27 A HA 0.659 4.979 4.320 0.000 0.000 0.258 27 A C 1.327 178.903 177.584 -0.013 0.000 1.454 27 A CA -0.244 51.785 52.037 -0.014 0.000 1.146 27 A CB -0.850 18.141 19.000 -0.016 0.000 0.985 27 A HN 0.577 nan 8.150 nan 0.000 0.603 28 L N -1.581 119.638 121.223 -0.008 0.000 3.017 28 L HA 0.200 4.540 4.340 0.000 0.000 0.265 28 L C 1.291 178.166 176.870 0.008 0.000 1.128 28 L CA 0.122 54.961 54.840 -0.001 0.000 0.984 28 L CB 0.111 42.170 42.059 -0.000 0.000 1.464 28 L HN 0.282 nan 8.230 nan 0.000 0.556 29 L N 0.290 121.518 121.223 0.008 0.000 1.961 29 L HA -0.133 4.207 4.340 0.000 0.000 0.210 29 L C 2.421 179.295 176.870 0.007 0.000 1.072 29 L CA 1.902 56.748 54.840 0.011 0.000 0.749 29 L CB -1.208 40.854 42.059 0.005 0.000 0.889 29 L HN 0.337 nan 8.230 nan 0.000 0.432 30 R N -1.187 119.313 120.500 0.001 0.000 2.280 30 R HA 0.018 4.358 4.340 0.000 0.000 0.195 30 R C 1.610 177.910 176.300 -0.001 0.000 0.935 30 R CA 0.302 56.402 56.100 -0.001 0.000 1.033 30 R CB 0.570 30.867 30.300 -0.004 0.000 0.964 30 R HN 0.444 nan 8.270 nan 0.000 0.489 31 E N -2.080 118.119 120.200 -0.002 0.000 2.949 31 E HA 0.215 4.565 4.350 0.000 0.000 0.182 31 E C 0.551 177.147 176.600 -0.005 0.000 1.154 31 E CA 0.506 56.904 56.400 -0.005 0.000 1.205 31 E CB 0.807 30.502 29.700 -0.008 0.000 1.865 31 E HN 0.240 nan 8.360 nan 0.000 0.516 32 G N 1.483 110.278 108.800 -0.008 0.000 2.179 32 G HA2 -0.250 3.710 3.960 0.000 0.000 0.220 32 G HA3 -0.250 3.710 3.960 0.000 0.000 0.220 32 G C 0.416 175.304 174.900 -0.021 0.000 0.990 32 G CA 0.153 45.246 45.100 -0.012 0.000 0.646 32 G HN 0.067 nan 8.290 nan 0.000 0.517 33 R N 0.739 121.228 120.500 -0.019 0.000 4.779 33 R HA 0.277 4.617 4.340 0.000 0.000 0.217 33 R C 0.582 176.868 176.300 -0.024 0.000 1.934 33 R CA -0.280 55.807 56.100 -0.022 0.000 1.623 33 R CB -0.082 30.207 30.300 -0.019 0.000 1.364 33 R HN 0.260 nan 8.270 nan 0.000 0.799 34 I N 1.571 122.125 120.570 -0.027 0.000 2.634 34 I HA -0.009 4.161 4.170 0.000 0.000 0.284 34 I C 0.425 176.524 176.117 -0.031 0.000 1.124 34 I CA 0.379 61.662 61.300 -0.030 0.000 1.417 34 I CB 0.899 38.879 38.000 -0.033 0.000 1.396 34 I HN 0.350 nan 8.210 nan 0.000 0.571 35 Q N 4.413 124.195 119.800 -0.030 0.000 2.650 35 Q HA 0.384 4.724 4.340 0.000 0.000 0.239 35 Q C -1.250 174.733 176.000 -0.029 0.000 0.893 35 Q CA -0.334 55.452 55.803 -0.028 0.000 0.755 35 Q CB 1.752 30.476 28.738 -0.025 0.000 1.349 35 Q HN 0.613 nan 8.270 nan 0.000 0.461 36 T N 1.491 116.026 114.554 -0.032 0.000 3.313 36 T HA 0.323 4.673 4.350 0.000 0.000 0.333 36 T C -0.814 173.868 174.700 -0.031 0.000 0.904 36 T CA -0.471 61.610 62.100 -0.033 0.000 1.079 36 T CB 1.170 70.014 68.868 -0.041 0.000 1.017 36 T HN 0.643 nan 8.240 nan 0.000 0.471 37 T N 2.471 117.010 114.554 -0.026 0.000 0.541 37 T HA -0.143 4.207 4.350 0.000 0.000 0.774 37 T C 0.191 174.878 174.700 -0.021 0.000 0.992 37 T CA -0.411 61.675 62.100 -0.023 0.000 4.077 37 T CB -0.371 68.483 68.868 -0.023 0.000 2.303 37 T HN 0.738 nan 8.240 nan 0.000 0.398 38 L N 0.109 121.321 121.223 -0.018 0.000 2.956 38 L HA 0.568 4.908 4.340 0.000 0.000 0.232 38 L C 0.896 177.758 176.870 -0.014 0.000 1.291 38 L CA 0.050 54.881 54.840 -0.016 0.000 1.122 38 L CB -1.324 40.726 42.059 -0.014 0.000 1.461 38 L HN 1.159 nan 8.230 nan 0.000 0.470 39 T N -4.068 110.478 114.554 -0.014 0.000 3.847 39 T HA -0.069 4.281 4.350 0.000 0.000 0.323 39 T C 1.390 176.082 174.700 -0.012 0.000 0.888 39 T CA -0.107 61.986 62.100 -0.012 0.000 1.157 39 T CB 0.392 69.252 68.868 -0.013 0.000 1.070 39 T HN 0.088 nan 8.240 nan 0.000 0.538 40 K N 2.395 122.784 120.400 -0.019 0.000 2.000 40 K HA -0.040 4.280 4.320 0.000 0.000 0.218 40 K C 2.427 179.014 176.600 -0.022 0.000 1.053 40 K CA 2.340 58.612 56.287 -0.025 0.000 0.946 40 K CB -0.973 31.506 32.500 -0.036 0.000 0.723 40 K HN 0.436 nan 8.250 nan 0.000 0.446 41 A N 1.331 124.137 122.820 -0.023 0.000 1.917 41 A HA -0.211 4.109 4.320 0.000 0.000 0.219 41 A C 2.090 179.673 177.584 -0.002 0.000 1.182 41 A CA 2.375 54.401 52.037 -0.017 0.000 0.633 41 A CB -0.514 18.474 19.000 -0.021 0.000 0.819 41 A HN 0.423 nan 8.150 nan 0.000 0.448 42 K N -0.251 120.147 120.400 -0.002 0.000 2.360 42 K HA -0.093 4.227 4.320 0.000 0.000 0.201 42 K C 0.519 177.128 176.600 0.016 0.000 1.046 42 K CA 1.491 57.782 56.287 0.006 0.000 0.945 42 K CB -0.059 32.442 32.500 0.002 0.000 0.750 42 K HN 0.366 nan 8.250 nan 0.000 0.464 43 E N -0.914 119.295 120.200 0.016 0.000 2.651 43 E HA 0.140 4.490 4.350 0.000 0.000 0.208 43 E C 0.153 176.779 176.600 0.043 0.000 0.997 43 E CA -0.041 56.377 56.400 0.029 0.000 1.020 43 E CB 0.527 30.239 29.700 0.020 0.000 1.052 43 E HN 0.168 nan 8.360 nan 0.000 0.465 44 L N -0.471 120.773 121.223 0.036 0.000 2.575 44 L HA 0.320 4.660 4.340 0.000 0.000 0.228 44 L C 1.921 178.852 176.870 0.102 0.000 1.075 44 L CA 0.794 55.659 54.840 0.041 0.000 0.867 44 L CB 0.165 42.214 42.059 -0.017 0.000 1.097 44 L HN -0.062 nan 8.230 nan 0.000 0.485 45 R N 1.079 121.626 120.500 0.079 0.000 2.091 45 R HA -0.049 4.291 4.340 0.000 0.000 0.238 45 R C -1.170 175.199 176.300 0.114 0.000 1.136 45 R CA 1.429 57.581 56.100 0.087 0.000 0.959 45 R CB -1.413 28.923 30.300 0.060 0.000 0.856 45 R HN 0.213 nan 8.270 nan 0.000 0.437 46 P HA 0.028 nan 4.420 nan 0.000 0.286 46 P C -0.864 176.539 177.300 0.171 0.000 1.577 46 P CA 0.789 63.952 63.100 0.105 0.000 0.805 46 P CB -0.125 31.627 31.700 0.086 0.000 1.706 47 F N -2.697 117.262 119.950 0.014 0.000 1.919 47 F HA -0.006 4.521 4.527 0.000 0.000 0.298 47 F C 1.631 177.441 175.800 0.016 0.000 1.024 47 F CA 0.331 58.338 58.000 0.012 0.000 1.207 47 F CB -0.153 38.852 39.000 0.009 0.000 1.517 47 F HN -0.363 nan 8.300 nan 0.000 0.549 48 V N 0.899 121.018 119.914 0.342 0.000 2.238 48 V HA -0.215 3.905 4.120 0.000 0.000 0.235 48 V C 2.050 178.223 176.094 0.133 0.000 1.037 48 V CA 2.378 64.813 62.300 0.225 0.000 0.991 48 V CB -0.716 31.198 31.823 0.152 0.000 0.638 48 V HN 0.333 nan 8.190 nan 0.000 0.457 49 E N -0.273 119.996 120.200 0.114 0.000 2.265 49 E HA -0.209 4.141 4.350 0.000 0.000 0.196 49 E C 2.095 178.734 176.600 0.064 0.000 0.996 49 E CA 1.067 57.525 56.400 0.095 0.000 0.832 49 E CB -0.309 29.457 29.700 0.110 0.000 0.756 49 E HN 0.542 nan 8.360 nan 0.000 0.491 50 Q N 0.357 120.190 119.800 0.055 0.000 1.891 50 Q HA -0.167 4.173 4.340 0.000 0.000 0.214 50 Q C 0.329 176.314 176.000 -0.025 0.000 0.995 50 Q CA 0.960 56.770 55.803 0.010 0.000 0.866 50 Q CB -0.734 27.999 28.738 -0.009 0.000 0.931 50 Q HN 0.377 nan 8.270 nan 0.000 0.422 51 L N 1.841 123.020 121.223 -0.075 0.000 2.562 51 L HA 0.014 4.354 4.340 0.000 0.000 0.271 51 L C 0.760 177.610 176.870 -0.034 0.000 1.167 51 L CA 0.661 55.446 54.840 -0.092 0.000 0.917 51 L CB 0.475 42.428 42.059 -0.176 0.000 1.187 51 L HN 0.578 nan 8.230 nan 0.000 0.482 52 I N 1.672 122.227 120.570 -0.025 0.000 5.390 52 I HA -0.146 4.024 4.170 0.000 0.000 0.377 52 I C 1.209 177.320 176.117 -0.011 0.000 1.000 52 I CA 0.680 61.976 61.300 -0.008 0.000 1.665 52 I CB -0.014 37.992 38.000 0.010 0.000 2.407 52 I HN 0.588 nan 8.210 nan 0.000 0.791 53 T N 1.484 116.029 114.554 -0.015 0.000 2.881 53 T HA -0.085 4.265 4.350 0.000 0.000 0.270 53 T C 1.451 176.145 174.700 -0.011 0.000 1.068 53 T CA 2.243 64.335 62.100 -0.013 0.000 1.131 53 T CB -0.475 68.385 68.868 -0.013 0.000 0.871 53 T HN 0.611 nan 8.240 nan 0.000 0.479 54 T N -1.529 113.016 114.554 -0.015 0.000 3.186 54 T HA 0.666 5.016 4.350 0.000 0.000 0.257 54 T C 1.274 175.968 174.700 -0.010 0.000 1.029 54 T CA 0.141 62.235 62.100 -0.010 0.000 0.916 54 T CB 0.251 69.110 68.868 -0.015 0.000 1.041 54 T HN 0.241 nan 8.240 nan 0.000 0.562 55 A N 0.859 123.673 122.820 -0.010 0.000 2.358 55 A HA 0.415 4.735 4.320 0.000 0.000 0.223 55 A C 2.031 179.613 177.584 -0.004 0.000 1.218 55 A CA -0.034 52.000 52.037 -0.006 0.000 0.942 55 A CB -0.095 18.903 19.000 -0.004 0.000 1.005 55 A HN 0.361 nan 8.150 nan 0.000 0.514 56 K N 0.135 120.531 120.400 -0.006 0.000 2.113 56 K HA -0.145 4.175 4.320 0.000 0.000 0.208 56 K C 1.474 178.070 176.600 -0.006 0.000 1.047 56 K CA 1.887 58.170 56.287 -0.008 0.000 0.928 56 K CB -0.191 32.303 32.500 -0.010 0.000 0.716 56 K HN 0.442 nan 8.250 nan 0.000 0.446 57 G N -1.109 107.689 108.800 -0.003 0.000 2.446 57 G HA2 0.414 4.374 3.960 0.000 0.000 0.202 57 G HA3 0.414 4.374 3.960 0.000 0.000 0.202 57 G C -0.230 174.671 174.900 0.001 0.000 1.842 57 G CA 0.308 45.408 45.100 -0.001 0.000 0.703 57 G HN 0.461 nan 8.290 nan 0.000 0.731 58 G N -0.488 108.314 108.800 0.004 0.000 2.050 58 G HA2 0.418 4.378 3.960 0.000 0.000 0.274 58 G HA3 0.418 4.378 3.960 0.000 0.000 0.274 58 G C -1.102 173.805 174.900 0.011 0.000 1.733 58 G CA 0.339 45.443 45.100 0.007 0.000 0.905 58 G HN 0.399 nan 8.290 nan 0.000 0.728 59 D N 0.982 121.393 120.400 0.018 0.000 2.979 59 D HA 0.642 5.282 4.640 0.000 0.000 0.184 59 D C 1.302 177.622 176.300 0.033 0.000 1.417 59 D CA 0.839 54.855 54.000 0.027 0.000 1.527 59 D CB 0.612 41.435 40.800 0.039 0.000 1.199 59 D HN 0.723 nan 8.370 nan 0.000 0.198 60 L N -1.881 119.373 121.223 0.051 0.000 1.276 60 L HA 0.168 4.508 4.340 0.000 0.000 0.093 60 L C 0.849 177.770 176.870 0.086 0.000 1.433 60 L CA 0.440 55.314 54.840 0.058 0.000 1.166 60 L CB -0.620 41.474 42.059 0.058 0.000 2.405 60 L HN 0.251 nan 8.230 nan 0.000 0.460 61 H N -0.159 118.910 119.070 -0.002 0.000 2.524 61 H HA 0.213 4.769 4.556 0.000 0.000 0.282 61 H C 1.468 176.792 175.328 -0.008 0.000 1.016 61 H CA 1.782 57.828 56.048 -0.004 0.000 1.270 61 H CB 0.330 30.088 29.762 -0.006 0.000 1.394 61 H HN 0.360 nan 8.280 nan 0.000 0.568 62 S N -0.153 115.581 115.700 0.057 0.000 2.603 62 S HA 0.100 4.570 4.470 0.000 0.000 0.220 62 S C 0.380 174.960 174.600 -0.033 0.000 0.967 62 S CA 0.234 58.432 58.200 -0.003 0.000 0.920 62 S CB 0.122 63.334 63.200 0.020 0.000 0.773 62 S HN 0.260 nan 8.310 nan 0.000 0.529 63 R N 0.349 120.832 120.500 -0.029 0.000 2.681 63 R HA 0.457 4.797 4.340 0.000 0.000 0.277 63 R C 0.382 176.659 176.300 -0.038 0.000 1.563 63 R CA -0.127 55.957 56.100 -0.026 0.000 1.673 63 R CB 0.563 30.862 30.300 -0.002 0.000 1.258 63 R HN -0.050 nan 8.270 nan 0.000 0.650 64 R N 0.112 120.559 120.500 -0.088 0.000 3.199 64 R HA 0.333 4.673 4.340 0.000 0.000 0.158 64 R C 0.131 176.391 176.300 -0.067 0.000 1.302 64 R CA 0.012 56.057 56.100 -0.093 0.000 1.139 64 R CB -0.087 30.087 30.300 -0.210 0.000 1.304 64 R HN 0.217 nan 8.270 nan 0.000 0.483 65 L N 1.404 122.566 121.223 -0.102 0.000 2.912 65 L HA 0.374 4.714 4.340 0.000 0.000 0.240 65 L C -0.492 176.343 176.870 -0.060 0.000 1.262 65 L CA 0.343 55.147 54.840 -0.060 0.000 1.058 65 L CB 1.067 43.078 42.059 -0.081 0.000 1.383 65 L HN 0.155 nan 8.230 nan 0.000 0.512 66 V N -1.610 118.276 119.914 -0.047 0.000 3.431 66 V HA 0.367 4.487 4.120 0.000 0.000 0.255 66 V C 1.620 177.720 176.094 0.009 0.000 1.403 66 V CA 0.821 63.102 62.300 -0.031 0.000 1.101 66 V CB 0.418 32.212 31.823 -0.049 0.000 0.891 66 V HN 0.416 nan 8.190 nan 0.000 0.446 67 A N -0.101 122.723 122.820 0.006 0.000 2.250 67 A HA 0.183 4.503 4.320 0.000 0.000 0.222 67 A C 0.882 178.497 177.584 0.052 0.000 1.768 67 A CA 0.279 52.329 52.037 0.022 0.000 0.660 67 A CB -0.359 18.649 19.000 0.014 0.000 1.318 67 A HN 0.432 nan 8.150 nan 0.000 0.527 68 Q N 1.315 121.147 119.800 0.054 0.000 2.409 68 Q HA 0.280 4.620 4.340 0.000 0.000 0.240 68 Q C -0.380 175.663 176.000 0.072 0.000 1.226 68 Q CA 0.800 56.652 55.803 0.082 0.000 0.895 68 Q CB 0.219 28.995 28.738 0.063 0.000 1.491 68 Q HN 0.741 nan 8.270 nan 0.000 0.509 69 D N 0.810 121.273 120.400 0.106 0.000 1.865 69 D HA -0.051 4.589 4.640 0.000 0.000 0.724 69 D C -0.151 176.252 176.300 0.172 0.000 0.664 69 D CA -0.040 54.044 54.000 0.140 0.000 1.254 69 D CB -0.096 40.788 40.800 0.141 0.000 1.302 69 D HN 0.394 nan 8.370 nan 0.000 0.400 70 I N 2.283 122.940 120.570 0.144 0.000 2.787 70 I HA 0.127 4.297 4.170 0.000 0.000 0.275 70 I C -0.724 175.461 176.117 0.114 0.000 1.371 70 I CA -0.780 60.591 61.300 0.119 0.000 0.949 70 I CB 0.856 38.927 38.000 0.119 0.000 1.407 70 I HN -0.047 nan 8.210 nan 0.000 0.557 71 H N 4.262 123.347 119.070 0.025 0.000 3.392 71 H HA 0.031 4.587 4.556 0.000 0.000 0.212 71 H C -0.587 174.749 175.328 0.013 0.000 0.853 71 H CA 1.595 57.653 56.048 0.017 0.000 1.357 71 H CB -0.043 29.726 29.762 0.011 0.000 1.549 71 H HN 0.575 nan 8.280 nan 0.000 0.521 72 D N 1.801 122.064 120.400 -0.227 0.000 3.435 72 D HA 0.134 4.774 4.640 0.000 0.000 0.352 72 D C 0.403 176.613 176.300 -0.149 0.000 1.460 72 D CA -0.489 53.386 54.000 -0.208 0.000 0.935 72 D CB 0.482 41.232 40.800 -0.083 0.000 1.468 72 D HN 0.390 nan 8.370 nan 0.000 0.573 73 K N -0.299 120.047 120.400 -0.091 0.000 2.412 73 K HA 0.092 4.412 4.320 0.000 0.000 0.201 73 K C 1.080 177.662 176.600 -0.029 0.000 1.275 73 K CA -0.020 56.233 56.287 -0.058 0.000 0.910 73 K CB 0.085 32.553 32.500 -0.053 0.000 1.346 73 K HN 0.334 nan 8.250 nan 0.000 0.490 74 D N 1.061 121.447 120.400 -0.023 0.000 2.263 74 D HA -0.104 4.536 4.640 0.000 0.000 0.208 74 D C 1.518 177.819 176.300 0.002 0.000 0.971 74 D CA 0.821 54.816 54.000 -0.008 0.000 0.867 74 D CB 0.408 41.206 40.800 -0.004 0.000 0.929 74 D HN 0.065 nan 8.370 nan 0.000 0.492 75 V N 0.567 120.482 119.914 0.002 0.000 2.720 75 V HA -0.162 3.958 4.120 0.000 0.000 0.256 75 V C 2.277 178.381 176.094 0.016 0.000 1.082 75 V CA 1.337 63.648 62.300 0.019 0.000 1.101 75 V CB 0.181 32.021 31.823 0.027 0.000 0.693 75 V HN 0.206 nan 8.190 nan 0.000 0.479 76 V N -1.172 118.745 119.914 0.005 0.000 3.250 76 V HA 0.248 4.368 4.120 0.000 0.000 0.240 76 V C 1.677 177.773 176.094 0.002 0.000 1.275 76 V CA 0.118 62.421 62.300 0.004 0.000 1.206 76 V CB 0.195 32.019 31.823 0.001 0.000 0.976 76 V HN 0.294 nan 8.190 nan 0.000 0.467 77 R N 0.832 121.332 120.500 -0.001 0.000 2.849 77 R HA 0.210 4.550 4.340 0.000 0.000 0.238 77 R C 0.664 176.966 176.300 0.002 0.000 1.403 77 R CA 0.307 56.406 56.100 -0.001 0.000 1.303 77 R CB -0.000 30.296 30.300 -0.006 0.000 1.191 77 R HN 0.402 nan 8.270 nan 0.000 0.533 78 K N -2.302 118.101 120.400 0.006 0.000 2.183 78 K HA 0.008 4.328 4.320 0.000 0.000 0.145 78 K C 1.020 177.627 176.600 0.013 0.000 2.020 78 K CA 0.133 56.425 56.287 0.009 0.000 1.116 78 K CB -0.380 32.126 32.500 0.011 0.000 2.056 78 K HN -0.069 nan 8.250 nan 0.000 0.480 79 V N 0.944 120.866 119.914 0.014 0.000 2.515 79 V HA -0.170 3.950 4.120 0.000 0.000 0.250 79 V C 1.715 177.815 176.094 0.010 0.000 1.058 79 V CA 2.003 64.312 62.300 0.016 0.000 1.064 79 V CB -0.148 31.685 31.823 0.017 0.000 0.675 79 V HN 0.310 nan 8.190 nan 0.000 0.461 80 M N 0.268 119.872 119.600 0.007 0.000 2.062 80 M HA -0.008 4.472 4.480 0.000 0.000 0.259 80 M C 1.100 177.402 176.300 0.003 0.000 1.076 80 M CA 1.854 57.156 55.300 0.004 0.000 1.122 80 M CB -0.402 32.200 32.600 0.003 0.000 1.312 80 M HN 0.247 nan 8.290 nan 0.000 0.412 81 D N -0.166 120.236 120.400 0.004 0.000 2.755 81 D HA 0.160 4.800 4.640 0.000 0.000 0.257 81 D C 0.723 177.027 176.300 0.006 0.000 1.291 81 D CA 0.171 54.173 54.000 0.004 0.000 0.836 81 D CB 0.372 41.174 40.800 0.003 0.000 1.059 81 D HN 0.332 nan 8.370 nan 0.000 0.486 82 E N -0.558 119.647 120.200 0.009 0.000 2.318 82 E HA -0.001 4.349 4.350 0.000 0.000 0.180 82 E C 0.618 177.227 176.600 0.016 0.000 0.931 82 E CA 0.302 56.710 56.400 0.013 0.000 1.396 82 E CB 0.707 30.416 29.700 0.014 0.000 2.229 82 E HN 0.050 nan 8.360 nan 0.000 0.855 83 V N 0.417 120.340 119.914 0.015 0.000 2.870 83 V HA 0.231 4.351 4.120 0.000 0.000 0.232 83 V C 2.326 178.426 176.094 0.010 0.000 1.161 83 V CA 1.355 63.667 62.300 0.019 0.000 1.204 83 V CB -0.236 31.604 31.823 0.028 0.000 1.003 83 V HN 0.224 nan 8.190 nan 0.000 0.499 84 A N 1.874 124.700 122.820 0.010 0.000 1.865 84 A HA -0.111 4.209 4.320 0.000 0.000 0.217 84 A C 0.576 178.160 177.584 -0.001 0.000 1.191 84 A CA 2.433 54.473 52.037 0.006 0.000 0.623 84 A CB -1.973 17.028 19.000 0.002 0.000 0.826 84 A HN 0.569 nan 8.150 nan 0.000 0.444 85 P HA -0.096 nan 4.420 nan 0.000 0.229 85 P C 1.048 178.344 177.300 -0.006 0.000 1.160 85 P CA 1.411 64.504 63.100 -0.011 0.000 0.777 85 P CB -0.027 31.669 31.700 -0.007 0.000 0.814 86 K N -0.342 120.060 120.400 0.002 0.000 2.211 86 K HA -0.148 4.172 4.320 0.000 0.000 0.204 86 K C 0.450 177.084 176.600 0.056 0.000 1.047 86 K CA 1.262 57.552 56.287 0.006 0.000 0.935 86 K CB -0.737 31.750 32.500 -0.022 0.000 0.728 86 K HN 0.201 nan 8.250 nan 0.000 0.452 87 Y N -1.579 118.591 120.300 -0.217 0.000 2.885 87 Y HA 0.345 4.895 4.550 0.000 0.000 0.258 87 Y C -0.450 175.364 175.900 -0.142 0.000 0.926 87 Y CA -0.572 57.377 58.100 -0.252 0.000 1.121 87 Y CB 0.876 39.064 38.460 -0.453 0.000 1.213 87 Y HN 0.051 nan 8.280 nan 0.000 0.648 88 A N 0.881 123.645 122.820 -0.093 0.000 2.840 88 A HA 0.194 4.514 4.320 0.000 0.000 0.269 88 A C 1.016 178.523 177.584 -0.129 0.000 1.439 88 A CA 0.549 52.536 52.037 -0.083 0.000 1.083 88 A CB -0.532 18.438 19.000 -0.050 0.000 1.019 88 A HN 0.797 nan 8.150 nan 0.000 0.607 89 E N -1.827 118.237 120.200 -0.226 0.000 2.653 89 E HA 0.254 4.604 4.350 0.000 0.000 0.218 89 E C 0.297 176.746 176.600 -0.252 0.000 0.911 89 E CA -0.444 55.821 56.400 -0.225 0.000 1.355 89 E CB 0.176 29.728 29.700 -0.247 0.000 1.314 89 E HN 0.158 nan 8.360 nan 0.000 0.686 90 R N 1.554 121.859 120.500 -0.326 0.000 2.483 90 R HA 0.406 4.746 4.340 0.000 0.000 0.303 90 R C -2.359 173.914 176.300 -0.045 0.000 0.987 90 R CA -2.218 53.756 56.100 -0.209 0.000 0.881 90 R CB 1.073 31.179 30.300 -0.324 0.000 1.177 90 R HN -0.116 nan 8.270 nan 0.000 0.451 91 P HA -0.077 nan 4.420 nan 0.000 0.207 91 P C -0.275 177.068 177.300 0.072 0.000 0.926 91 P CA 1.184 64.298 63.100 0.025 0.000 0.982 91 P CB 0.028 31.739 31.700 0.018 0.000 0.686 92 G N -2.660 106.189 108.800 0.082 0.000 2.452 92 G HA2 0.540 4.500 3.960 0.000 0.000 0.324 92 G HA3 0.540 4.500 3.960 0.000 0.000 0.324 92 G C -0.731 174.251 174.900 0.136 0.000 1.214 92 G CA -0.310 44.852 45.100 0.105 0.000 0.947 92 G HN 0.543 nan 8.290 nan 0.000 0.478 93 G N 0.231 109.128 108.800 0.162 0.000 2.949 93 G HA2 0.082 4.042 3.960 0.000 0.000 0.658 93 G HA3 0.082 4.042 3.960 0.000 0.000 0.658 93 G C -0.806 174.244 174.900 0.250 0.000 1.194 93 G CA 0.206 45.405 45.100 0.166 0.000 1.204 93 G HN 1.229 nan 8.290 nan 0.000 0.524 94 Y N 1.120 121.397 120.300 -0.038 0.000 2.709 94 Y HA 0.451 5.001 4.550 0.000 0.000 0.108 94 Y C 1.387 177.185 175.900 -0.170 0.000 0.934 94 Y CA 0.409 58.378 58.100 -0.217 0.000 1.857 94 Y CB 0.235 38.435 38.460 -0.433 0.000 1.187 94 Y HN 0.540 nan 8.280 nan 0.000 0.218 95 T N 3.930 118.176 114.554 -0.513 0.000 2.933 95 T HA 0.077 4.427 4.350 0.000 0.000 0.306 95 T C -0.429 174.118 174.700 -0.256 0.000 1.045 95 T CA 0.114 61.903 62.100 -0.519 0.000 1.143 95 T CB 0.196 68.876 68.868 -0.314 0.000 1.003 95 T HN 0.190 nan 8.240 nan 0.000 0.540 96 R N 2.645 123.001 120.500 -0.240 0.000 3.701 96 R HA 0.290 4.630 4.340 0.000 0.000 0.210 96 R C -0.433 175.808 176.300 -0.098 0.000 1.598 96 R CA -0.255 55.763 56.100 -0.137 0.000 1.427 96 R CB -0.895 29.331 30.300 -0.123 0.000 1.339 96 R HN 0.439 nan 8.270 nan 0.000 0.720 97 I N 1.959 122.482 120.570 -0.079 0.000 2.588 97 I HA 0.104 4.274 4.170 0.000 0.000 0.283 97 I C 0.440 176.532 176.117 -0.042 0.000 1.119 97 I CA 0.538 61.804 61.300 -0.056 0.000 1.419 97 I CB 0.233 38.207 38.000 -0.043 0.000 1.394 97 I HN 0.334 nan 8.210 nan 0.000 0.562 98 L N 4.463 125.664 121.223 -0.037 0.000 2.770 98 L HA 0.462 4.802 4.340 0.000 0.000 0.242 98 L C 0.140 176.995 176.870 -0.025 0.000 0.939 98 L CA -0.857 53.966 54.840 -0.029 0.000 1.240 98 L CB 0.194 42.235 42.059 -0.029 0.000 1.604 98 L HN 0.360 nan 8.230 nan 0.000 0.400 99 R N -1.000 119.486 120.500 -0.022 0.000 2.542 99 R HA 0.665 5.005 4.340 0.000 0.000 0.227 99 R C 0.055 176.342 176.300 -0.022 0.000 1.257 99 R CA 0.240 56.328 56.100 -0.020 0.000 1.053 99 R CB 0.016 30.306 30.300 -0.016 0.000 1.463 99 R HN 0.313 nan 8.270 nan 0.000 0.550 100 V N -3.316 116.587 119.914 -0.019 0.000 3.210 100 V HA 0.298 4.418 4.120 0.000 0.000 0.251 100 V C -0.052 176.033 176.094 -0.016 0.000 1.795 100 V CA 0.882 63.171 62.300 -0.019 0.000 0.999 100 V CB 0.890 32.701 31.823 -0.021 0.000 0.941 100 V HN 0.919 nan 8.190 nan 0.000 0.358 101 G N 0.226 109.018 108.800 -0.014 0.000 2.731 101 G HA2 0.144 4.104 3.960 0.000 0.000 0.219 101 G HA3 0.144 4.104 3.960 0.000 0.000 0.219 101 G C 0.361 175.254 174.900 -0.011 0.000 0.989 101 G CA 0.781 45.873 45.100 -0.012 0.000 0.871 101 G HN 1.441 nan 8.290 nan 0.000 0.591 102 T N -1.219 113.328 114.554 -0.012 0.000 0.542 102 T HA -0.321 4.029 4.350 0.000 0.000 0.774 102 T C 1.416 176.109 174.700 -0.011 0.000 0.992 102 T CA 1.654 63.748 62.100 -0.011 0.000 4.077 102 T CB -0.115 68.747 68.868 -0.010 0.000 2.303 102 T HN 0.736 nan 8.240 nan 0.000 0.398 103 R N 0.742 121.236 120.500 -0.010 0.000 2.275 103 R HA 0.170 4.510 4.340 0.000 0.000 0.199 103 R C 0.551 176.846 176.300 -0.009 0.000 0.989 103 R CA 0.798 56.892 56.100 -0.010 0.000 1.016 103 R CB -0.099 30.195 30.300 -0.010 0.000 0.918 103 R HN 0.686 nan 8.270 nan 0.000 0.473 104 R N -0.910 119.585 120.500 -0.008 0.000 2.288 104 R HA -0.207 4.133 4.340 0.000 0.000 0.345 104 R C 0.153 176.449 176.300 -0.007 0.000 1.094 104 R CA 0.241 56.337 56.100 -0.007 0.000 0.897 104 R CB -1.530 28.766 30.300 -0.007 0.000 2.636 104 R HN 0.659 nan 8.270 nan 0.000 0.491 105 G N 1.037 109.833 108.800 -0.006 0.000 2.169 105 G HA2 -0.227 3.733 3.960 0.000 0.000 0.173 105 G HA3 -0.227 3.733 3.960 0.000 0.000 0.173 105 G C -0.494 174.402 174.900 -0.006 0.000 2.429 105 G CA 0.066 45.163 45.100 -0.006 0.000 1.467 105 G HN 0.651 nan 8.290 nan 0.000 0.454 106 D N 0.981 121.377 120.400 -0.007 0.000 2.496 106 D HA 0.580 5.220 4.640 0.000 0.000 0.283 106 D C 0.667 176.963 176.300 -0.008 0.000 1.214 106 D CA 0.129 54.125 54.000 -0.007 0.000 1.089 106 D CB 0.325 41.120 40.800 -0.008 0.000 1.141 106 D HN 1.229 nan 8.370 nan 0.000 0.580 107 G N -1.268 107.527 108.800 -0.008 0.000 3.171 107 G HA2 0.480 4.440 3.960 0.000 0.000 0.305 107 G HA3 0.480 4.440 3.960 0.000 0.000 0.305 107 G C -1.557 173.337 174.900 -0.010 0.000 1.584 107 G CA -0.542 44.553 45.100 -0.009 0.000 1.070 107 G HN 0.460 nan 8.290 nan 0.000 0.535 108 V N 2.395 122.303 119.914 -0.011 0.000 2.624 108 V HA 0.645 4.765 4.120 0.000 0.000 0.294 108 V C -0.323 175.763 176.094 -0.013 0.000 1.077 108 V CA -0.344 61.949 62.300 -0.012 0.000 0.905 108 V CB 1.625 33.440 31.823 -0.013 0.000 1.025 108 V HN 0.582 nan 8.190 nan 0.000 0.440 109 T N 6.887 121.433 114.554 -0.014 0.000 2.902 109 T HA 0.602 4.952 4.350 0.000 0.000 0.280 109 T C 0.278 174.967 174.700 -0.018 0.000 0.992 109 T CA -0.397 61.694 62.100 -0.015 0.000 1.015 109 T CB 1.676 70.535 68.868 -0.015 0.000 1.044 109 T HN 0.721 nan 8.240 nan 0.000 0.520 110 M N 0.611 120.199 119.600 -0.020 0.000 2.783 110 M HA 0.478 4.958 4.480 0.000 0.000 0.443 110 M C 0.609 176.894 176.300 -0.026 0.000 1.265 110 M CA 0.110 55.397 55.300 -0.022 0.000 0.844 110 M CB -0.002 32.585 32.600 -0.022 0.000 1.596 110 M HN 0.964 nan 8.290 nan 0.000 0.546 111 A N 0.913 123.717 122.820 -0.026 0.000 5.813 111 A HA -0.204 4.116 4.320 0.000 0.000 0.291 111 A C 0.516 178.080 177.584 -0.033 0.000 1.970 111 A CA 1.804 53.823 52.037 -0.031 0.000 0.717 111 A CB -1.086 17.893 19.000 -0.035 0.000 1.222 111 A HN 0.972 nan 8.150 nan 0.000 0.377 112 L N -4.731 116.468 121.223 -0.039 0.000 2.126 112 L HA 0.601 4.941 4.340 0.000 0.000 0.236 112 L C 0.454 177.296 176.870 -0.047 0.000 1.151 112 L CA 1.384 56.200 54.840 -0.039 0.000 1.286 112 L CB -1.627 40.409 42.059 -0.038 0.000 2.572 112 L HN 1.896 nan 8.230 nan 0.000 0.535 113 I N 1.724 122.256 120.570 -0.062 0.000 8.706 113 I HA -0.102 4.068 4.170 0.000 0.000 0.126 113 I C 0.181 176.250 176.117 -0.080 0.000 1.859 113 I CA 1.557 62.809 61.300 -0.080 0.000 2.041 113 I CB -0.616 37.348 38.000 -0.061 0.000 3.877 113 I HN 0.791 nan 8.210 nan 0.000 0.170 114 E N 4.396 124.527 120.200 -0.116 0.000 2.269 114 E HA 0.900 5.250 4.350 0.000 0.000 0.243 114 E C -1.685 174.827 176.600 -0.147 0.000 1.114 114 E CA -0.757 55.585 56.400 -0.097 0.000 0.896 114 E CB 1.749 31.403 29.700 -0.078 0.000 1.811 114 E HN 0.700 nan 8.360 nan 0.000 0.472 115 L N -1.475 119.689 121.223 -0.099 0.000 2.582 115 L HA 0.758 5.098 4.340 0.000 0.000 0.257 115 L C -0.564 176.290 176.870 -0.027 0.000 0.974 115 L CA -1.112 53.675 54.840 -0.089 0.000 0.851 115 L CB 1.386 43.470 42.059 0.042 0.000 1.424 115 L HN 0.531 nan 8.230 nan 0.000 0.412 116 V N 0.000 119.915 119.914 0.002 0.000 2.409 116 V HA 0.000 4.120 4.120 0.000 0.000 0.244 116 V CA 0.000 62.313 62.300 0.022 0.000 1.235 116 V CB 0.000 31.844 31.823 0.036 0.000 1.184 116 V HN 0.000 nan 8.190 nan 0.000 0.556