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 1vor_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 -0.291 108.620 108.800 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 0.080 0.000 1.337 4 G CA 0.438 45.596 45.100 0.096 0.000 1.030 4 G HN 0.987 nan 8.290 nan 0.000 0.534 5 K N -3.110 117.314 120.400 0.040 0.000 1.636 5 K HA 0.661 4.981 4.320 0.000 0.000 0.293 5 K C 1.217 177.825 176.600 0.013 0.000 0.829 5 K CA 1.039 57.339 56.287 0.021 0.000 0.384 5 K CB -0.550 31.978 32.500 0.046 0.000 3.022 5 K HN 1.852 nan 8.250 nan 0.000 1.074 6 A N 0.384 123.214 122.820 0.017 0.000 1.344 6 A HA 0.168 4.488 4.320 0.000 0.000 0.222 6 A C 1.545 179.134 177.584 0.009 0.000 0.364 6 A CA 2.880 54.925 52.037 0.013 0.000 1.096 6 A CB -2.360 16.648 19.000 0.014 0.000 1.468 6 A HN 2.349 nan 8.150 nan 0.000 0.722 7 G N -3.413 105.389 108.800 0.005 0.000 2.361 7 G HA2 0.552 4.512 3.960 0.000 0.000 0.331 7 G HA3 0.552 4.512 3.960 0.000 0.000 0.331 7 G C -0.403 174.499 174.900 0.004 0.000 1.324 7 G CA 0.301 45.402 45.100 0.002 0.000 0.984 7 G HN 2.199 nan 8.290 nan 0.000 0.586 8 R N -0.488 120.014 120.500 0.005 0.000 1.884 8 R HA -0.085 4.255 4.340 0.000 0.000 0.377 8 R C 0.374 176.677 176.300 0.003 0.000 1.211 8 R CA 1.615 57.720 56.100 0.008 0.000 1.026 8 R CB -1.067 29.241 30.300 0.014 0.000 3.052 8 R HN 0.845 nan 8.270 nan 0.000 0.489 9 K N 0.892 121.291 120.400 -0.001 0.000 1.884 9 K HA 0.815 5.135 4.320 0.000 0.000 0.250 9 K C -0.899 175.699 176.600 -0.003 0.000 1.009 9 K CA -1.090 55.194 56.287 -0.005 0.000 0.925 9 K CB 0.913 33.404 32.500 -0.014 0.000 1.839 9 K HN 0.136 nan 8.250 nan 0.000 0.735 10 L N 1.128 122.347 121.223 -0.007 0.000 2.795 10 L HA 0.264 4.604 4.340 0.000 0.000 0.260 10 L C -0.712 176.152 176.870 -0.010 0.000 0.935 10 L CA -0.150 54.686 54.840 -0.007 0.000 0.985 10 L CB 1.678 43.736 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 0.095 4.835 4.740 0.000 0.000 0.196 11 N C 0.452 175.955 175.510 -0.012 0.000 1.041 11 N CA 0.179 53.222 53.050 -0.012 0.000 0.916 11 N CB 0.473 38.951 38.487 -0.014 0.000 1.172 11 N HN 0.632 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 0.100 4.440 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 -0.027 56.065 56.100 -0.014 0.000 1.133 12 R CB -0.558 29.731 30.300 -0.018 0.000 1.020 12 R HN 0.230 nan 8.270 nan 0.000 0.475 13 N N 1.155 119.848 118.700 -0.011 0.000 2.028 13 N HA -0.183 4.557 4.740 0.000 0.000 0.277 13 N C -0.270 175.236 175.510 -0.007 0.000 1.212 13 N CA 1.027 54.072 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 0.565 nan 8.380 nan 0.000 0.475 14 S N -0.061 115.637 115.700 -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 -0.118 58.081 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 0.264 115.963 115.700 -0.002 0.000 2.960 15 S HA 0.425 4.895 4.470 0.000 0.000 0.256 15 S C 0.837 175.434 174.600 -0.004 0.000 1.017 15 S CA 0.074 58.273 58.200 -0.001 0.000 1.144 15 S CB 0.182 63.380 63.200 -0.003 0.000 1.109 15 S HN 0.379 nan 8.310 nan 0.000 0.638 16 A N 1.046 123.861 122.820 -0.007 0.000 2.415 16 A HA 0.473 4.793 4.320 0.000 0.000 0.248 16 A C 1.386 178.961 177.584 -0.015 0.000 1.299 16 A CA -0.239 51.789 52.037 -0.014 0.000 0.899 16 A CB -0.059 18.930 19.000 -0.017 0.000 0.997 16 A HN 0.236 nan 8.150 nan 0.000 0.506 17 R N -0.814 119.685 120.500 -0.001 0.000 2.546 17 R HA 0.283 4.623 4.340 0.000 0.000 0.320 17 R C 0.113 176.433 176.300 0.032 0.000 1.021 17 R CA 0.413 56.520 56.100 0.012 0.000 1.088 17 R CB 0.589 30.903 30.300 0.022 0.000 1.278 17 R HN 0.354 nan 8.270 nan 0.000 0.557 18 V N -1.164 118.762 119.914 0.020 0.000 5.046 18 V HA 0.351 4.471 4.120 0.000 0.000 0.740 18 V C -1.643 174.460 176.094 0.015 0.000 2.246 18 V CA 0.393 62.717 62.300 0.040 0.000 3.303 18 V CB 0.479 32.331 31.823 0.049 0.000 0.949 18 V HN 0.063 nan 8.190 nan 0.000 0.568 19 A N 0.642 123.458 122.820 -0.007 0.000 2.893 19 A HA 0.751 5.071 4.320 0.000 0.000 0.298 19 A C -0.623 176.945 177.584 -0.027 0.000 1.227 19 A CA 0.680 52.708 52.037 -0.015 0.000 0.845 19 A CB 0.986 19.980 19.000 -0.011 0.000 1.430 19 A HN 0.834 nan 8.150 nan 0.000 0.493 20 L N 0.771 121.968 121.223 -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 0.797 55.606 54.840 -0.052 0.000 1.091 20 L CB -0.530 41.494 42.059 -0.058 0.000 2.173 20 L HN 0.679 nan 8.230 nan 0.000 0.434 21 A N 0.434 123.183 122.820 -0.118 0.000 2.248 21 A HA -0.020 4.300 4.320 0.000 0.000 0.210 21 A C 1.471 178.988 177.584 -0.112 0.000 1.174 21 A CA 0.847 52.793 52.037 -0.151 0.000 0.750 21 A CB -0.688 18.140 19.000 -0.287 0.000 0.780 21 A HN 0.462 nan 8.150 nan 0.000 0.478 22 R N -0.865 119.595 120.500 -0.068 0.000 2.449 22 R HA 0.376 4.716 4.340 0.000 0.000 0.262 22 R C 0.452 176.756 176.300 0.006 0.000 1.006 22 R CA 0.595 56.686 56.100 -0.014 0.000 1.104 22 R CB 0.042 30.349 30.300 0.011 0.000 1.206 22 R HN 0.419 nan 8.270 nan 0.000 0.538 23 A N -0.238 122.574 122.820 -0.014 0.000 2.423 23 A HA 0.003 4.323 4.320 0.000 0.000 0.210 23 A C 0.544 178.116 177.584 -0.020 0.000 2.187 23 A CA -0.439 51.595 52.037 -0.005 0.000 1.488 23 A CB 0.093 19.093 19.000 0.001 0.000 0.837 23 A HN 0.199 nan 8.150 nan 0.000 0.547 24 Q N -0.979 118.800 119.800 -0.036 0.000 2.258 24 Q HA 0.354 4.694 4.340 0.000 0.000 0.173 24 Q C 1.415 177.386 176.000 -0.050 0.000 0.618 24 Q CA 0.965 56.742 55.803 -0.043 0.000 0.841 24 Q CB 0.124 28.829 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 0.095 4.415 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 1.111 53.102 52.037 -0.076 0.000 0.840 25 A CB -0.467 18.454 19.000 -0.131 0.000 0.866 25 A HN 0.581 nan 8.150 nan 0.000 0.489 26 T N -2.970 111.562 114.554 -0.037 0.000 3.088 26 T HA 0.257 4.607 4.350 0.000 0.000 0.259 26 T C 1.229 175.921 174.700 -0.012 0.000 1.122 26 T CA 0.740 62.830 62.100 -0.016 0.000 1.095 26 T CB -0.162 68.703 68.868 -0.004 0.000 0.930 26 T HN 0.499 nan 8.240 nan 0.000 0.508 27 A N 0.627 123.437 122.820 -0.017 0.000 2.728 27 A HA 0.656 4.976 4.320 0.000 0.000 0.258 27 A C 1.337 178.914 177.584 -0.013 0.000 1.454 27 A CA -0.232 51.797 52.037 -0.014 0.000 1.146 27 A CB -0.856 18.134 19.000 -0.016 0.000 0.985 27 A HN 0.578 nan 8.150 nan 0.000 0.603 28 L N -1.600 119.618 121.223 -0.008 0.000 3.017 28 L HA 0.200 4.540 4.340 0.000 0.000 0.265 28 L C 1.293 178.167 176.870 0.008 0.000 1.128 28 L CA 0.121 54.960 54.840 -0.001 0.000 0.984 28 L CB 0.110 42.169 42.059 -0.000 0.000 1.464 28 L HN 0.280 nan 8.230 nan 0.000 0.556 29 L N 0.292 121.520 121.223 0.008 0.000 1.961 29 L HA -0.132 4.208 4.340 0.000 0.000 0.210 29 L C 2.419 179.293 176.870 0.007 0.000 1.072 29 L CA 1.901 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 -1.188 119.313 120.500 0.001 0.000 2.280 30 R HA 0.019 4.359 4.340 0.000 0.000 0.195 30 R C 1.607 177.906 176.300 -0.001 0.000 0.935 30 R CA 0.297 56.396 56.100 -0.000 0.000 1.033 30 R CB 0.571 30.868 30.300 -0.004 0.000 0.964 30 R HN 0.444 nan 8.270 nan 0.000 0.489 31 E N -2.074 118.125 120.200 -0.002 0.000 2.949 31 E HA 0.215 4.565 4.350 0.000 0.000 0.182 31 E C 0.550 177.147 176.600 -0.005 0.000 1.154 31 E CA 0.506 56.903 56.400 -0.005 0.000 1.205 31 E CB 0.804 30.500 29.700 -0.008 0.000 1.865 31 E HN 0.239 nan 8.360 nan 0.000 0.516 32 G N 1.490 110.285 108.800 -0.008 0.000 2.179 32 G HA2 -0.251 3.709 3.960 0.000 0.000 0.220 32 G HA3 -0.251 3.709 3.960 0.000 0.000 0.220 32 G C 0.416 175.303 174.900 -0.021 0.000 0.990 32 G CA 0.157 45.250 45.100 -0.012 0.000 0.646 32 G HN 0.067 nan 8.290 nan 0.000 0.517 33 R N 0.735 121.223 120.500 -0.019 0.000 4.779 33 R HA 0.276 4.616 4.340 0.000 0.000 0.217 33 R C 0.585 176.871 176.300 -0.024 0.000 1.934 33 R CA -0.277 55.810 56.100 -0.022 0.000 1.623 33 R CB -0.084 30.205 30.300 -0.019 0.000 1.364 33 R HN 0.261 nan 8.270 nan 0.000 0.799 34 I N 1.572 122.126 120.570 -0.027 0.000 2.634 34 I HA -0.009 4.161 4.170 0.000 0.000 0.284 34 I C 0.425 176.523 176.117 -0.031 0.000 1.124 34 I CA 0.380 61.662 61.300 -0.030 0.000 1.417 34 I CB 0.897 38.877 38.000 -0.033 0.000 1.396 34 I HN 0.349 nan 8.210 nan 0.000 0.571 35 Q N 4.415 124.197 119.800 -0.030 0.000 2.650 35 Q HA 0.385 4.725 4.340 0.000 0.000 0.239 35 Q C -1.250 174.732 176.000 -0.029 0.000 0.893 35 Q CA -0.336 55.450 55.803 -0.028 0.000 0.755 35 Q CB 1.757 30.480 28.738 -0.025 0.000 1.349 35 Q HN 0.613 nan 8.270 nan 0.000 0.461 36 T N 1.492 116.028 114.554 -0.032 0.000 3.313 36 T HA 0.323 4.673 4.350 0.000 0.000 0.333 36 T C -0.819 173.863 174.700 -0.031 0.000 0.904 36 T CA -0.472 61.608 62.100 -0.032 0.000 1.079 36 T CB 1.171 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 2.470 117.009 114.554 -0.026 0.000 0.541 37 T HA -0.143 4.207 4.350 0.000 0.000 0.774 37 T C 0.185 174.872 174.700 -0.021 0.000 0.992 37 T CA -0.416 61.670 62.100 -0.023 0.000 4.077 37 T CB -0.373 68.481 68.868 -0.023 0.000 2.303 37 T HN 0.740 nan 8.240 nan 0.000 0.398 38 L N 0.117 121.329 121.223 -0.018 0.000 2.956 38 L HA 0.570 4.910 4.340 0.000 0.000 0.232 38 L C 0.894 177.756 176.870 -0.014 0.000 1.291 38 L CA 0.050 54.881 54.840 -0.016 0.000 1.122 38 L CB -1.319 40.731 42.059 -0.014 0.000 1.461 38 L HN 1.160 nan 8.230 nan 0.000 0.470 39 T N -4.048 110.498 114.554 -0.014 0.000 3.847 39 T HA -0.070 4.280 4.350 0.000 0.000 0.323 39 T C 1.388 176.081 174.700 -0.012 0.000 0.888 39 T CA -0.106 61.987 62.100 -0.012 0.000 1.157 39 T CB 0.389 69.249 68.868 -0.013 0.000 1.070 39 T HN 0.089 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 2.342 58.614 56.287 -0.025 0.000 0.946 40 K CB -0.974 31.505 32.500 -0.036 0.000 0.723 40 K HN 0.437 nan 8.250 nan 0.000 0.446 41 A N 1.327 124.133 122.820 -0.023 0.000 1.917 41 A HA -0.210 4.110 4.320 0.000 0.000 0.219 41 A C 2.089 179.672 177.584 -0.002 0.000 1.182 41 A CA 2.372 54.398 52.037 -0.017 0.000 0.633 41 A CB -0.512 18.476 19.000 -0.021 0.000 0.819 41 A HN 0.423 nan 8.150 nan 0.000 0.448 42 K N -0.255 120.144 120.400 -0.002 0.000 2.360 42 K HA -0.092 4.228 4.320 0.000 0.000 0.201 42 K C 0.508 177.118 176.600 0.016 0.000 1.046 42 K CA 1.482 57.773 56.287 0.006 0.000 0.945 42 K CB -0.057 32.444 32.500 0.002 0.000 0.750 42 K HN 0.364 nan 8.250 nan 0.000 0.464 43 E N -0.908 119.301 120.200 0.016 0.000 2.651 43 E HA 0.140 4.490 4.350 0.000 0.000 0.208 43 E C 0.143 176.769 176.600 0.043 0.000 0.997 43 E CA -0.041 56.376 56.400 0.029 0.000 1.020 43 E CB 0.528 30.241 29.700 0.020 0.000 1.052 43 E HN 0.168 nan 8.360 nan 0.000 0.465 44 L N -0.475 120.770 121.223 0.036 0.000 2.609 44 L HA 0.321 4.661 4.340 0.000 0.000 0.230 44 L C 1.921 178.852 176.870 0.101 0.000 1.087 44 L CA 0.792 55.657 54.840 0.041 0.000 0.874 44 L CB 0.165 42.214 42.059 -0.017 0.000 1.114 44 L HN -0.061 nan 8.230 nan 0.000 0.488 45 R N 1.086 121.634 120.500 0.079 0.000 2.091 45 R HA -0.050 4.290 4.340 0.000 0.000 0.238 45 R C -1.169 175.199 176.300 0.114 0.000 1.136 45 R CA 1.441 57.593 56.100 0.087 0.000 0.959 45 R CB -1.417 28.919 30.300 0.060 0.000 0.856 45 R HN 0.213 nan 8.270 nan 0.000 0.437 46 P HA 0.027 nan 4.420 nan 0.000 0.286 46 P C -0.863 176.540 177.300 0.171 0.000 1.577 46 P CA 0.791 63.954 63.100 0.105 0.000 0.805 46 P CB -0.126 31.625 31.700 0.086 0.000 1.706 47 F N -2.692 117.267 119.950 0.014 0.000 1.781 47 F HA -0.006 4.521 4.527 0.000 0.000 0.267 47 F C 1.635 177.444 175.800 0.016 0.000 1.142 47 F CA 0.329 58.337 58.000 0.012 0.000 1.284 47 F CB -0.154 38.851 39.000 0.009 0.000 1.728 47 F HN -0.363 nan 8.300 nan 0.000 0.437 48 V N 0.902 121.021 119.914 0.342 0.000 2.238 48 V HA -0.217 3.903 4.120 0.000 0.000 0.235 48 V C 2.051 178.225 176.094 0.133 0.000 1.037 48 V CA 2.381 64.816 62.300 0.225 0.000 0.991 48 V CB -0.720 31.194 31.823 0.152 0.000 0.638 48 V HN 0.335 nan 8.190 nan 0.000 0.457 49 E N -0.273 119.995 120.200 0.114 0.000 2.265 49 E HA -0.209 4.141 4.350 0.000 0.000 0.196 49 E C 2.097 178.736 176.600 0.064 0.000 0.996 49 E CA 1.078 57.535 56.400 0.095 0.000 0.832 49 E CB -0.310 29.456 29.700 0.110 0.000 0.756 49 E HN 0.543 nan 8.360 nan 0.000 0.491 50 Q N 0.354 120.187 119.800 0.055 0.000 1.891 50 Q HA -0.167 4.173 4.340 0.000 0.000 0.214 50 Q C 0.330 176.315 176.000 -0.025 0.000 0.995 50 Q CA 0.962 56.771 55.803 0.010 0.000 0.866 50 Q CB -0.733 28.000 28.738 -0.008 0.000 0.931 50 Q HN 0.376 nan 8.270 nan 0.000 0.422 51 L N 1.833 123.011 121.223 -0.075 0.000 2.500 51 L HA 0.015 4.355 4.340 0.000 0.000 0.272 51 L C 0.759 177.609 176.870 -0.034 0.000 1.149 51 L CA 0.660 55.444 54.840 -0.092 0.000 0.897 51 L CB 0.482 42.435 42.059 -0.176 0.000 1.178 51 L HN 0.578 nan 8.230 nan 0.000 0.473 52 I N 1.674 122.229 120.570 -0.025 0.000 5.390 52 I HA -0.147 4.023 4.170 0.000 0.000 0.377 52 I C 1.207 177.317 176.117 -0.011 0.000 1.000 52 I CA 0.679 61.975 61.300 -0.008 0.000 1.665 52 I CB -0.013 37.993 38.000 0.010 0.000 2.407 52 I HN 0.589 nan 8.210 nan 0.000 0.791 53 T N 1.480 116.025 114.554 -0.015 0.000 2.881 53 T HA -0.085 4.265 4.350 0.000 0.000 0.270 53 T C 1.453 176.146 174.700 -0.011 0.000 1.068 53 T CA 2.244 64.337 62.100 -0.013 0.000 1.131 53 T CB -0.472 68.388 68.868 -0.013 0.000 0.871 53 T HN 0.611 nan 8.240 nan 0.000 0.479 54 T N -1.520 113.025 114.554 -0.015 0.000 3.186 54 T HA 0.664 5.014 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 0.143 62.237 62.100 -0.010 0.000 0.916 54 T CB 0.248 69.107 68.868 -0.015 0.000 1.041 54 T HN 0.241 nan 8.240 nan 0.000 0.562 55 A N 0.853 123.667 122.820 -0.010 0.000 2.358 55 A HA 0.416 4.736 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 -0.035 51.999 52.037 -0.006 0.000 0.942 55 A CB -0.095 18.902 19.000 -0.004 0.000 1.005 55 A HN 0.361 nan 8.150 nan 0.000 0.514 56 K N 0.136 120.533 120.400 -0.006 0.000 2.113 56 K HA -0.146 4.174 4.320 0.000 0.000 0.208 56 K C 1.476 178.073 176.600 -0.006 0.000 1.047 56 K CA 1.892 58.175 56.287 -0.008 0.000 0.928 56 K CB -0.192 32.302 32.500 -0.010 0.000 0.716 56 K HN 0.441 nan 8.250 nan 0.000 0.446 57 G N -1.114 107.685 108.800 -0.003 0.000 2.446 57 G HA2 0.413 4.373 3.960 0.000 0.000 0.202 57 G HA3 0.413 4.373 3.960 0.000 0.000 0.202 57 G C -0.227 174.674 174.900 0.001 0.000 1.842 57 G CA 0.310 45.409 45.100 -0.001 0.000 0.703 57 G HN 0.462 nan 8.290 nan 0.000 0.731 58 G N -0.486 108.316 108.800 0.004 0.000 2.050 58 G HA2 0.417 4.377 3.960 0.000 0.000 0.274 58 G HA3 0.417 4.377 3.960 0.000 0.000 0.274 58 G C -1.101 173.806 174.900 0.011 0.000 1.733 58 G CA 0.338 45.443 45.100 0.007 0.000 0.905 58 G HN 0.398 nan 8.290 nan 0.000 0.728 59 D N 0.985 121.396 120.400 0.018 0.000 2.979 59 D HA 0.643 5.283 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 0.840 54.856 54.000 0.027 0.000 1.527 59 D CB 0.611 41.434 40.800 0.039 0.000 1.199 59 D HN 0.724 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 0.846 177.768 176.870 0.086 0.000 1.433 60 L CA 0.438 55.313 54.840 0.058 0.000 1.166 60 L CB -0.621 41.473 42.059 0.058 0.000 2.405 60 L HN 0.251 nan 8.230 nan 0.000 0.460 61 H N -0.155 118.914 119.070 -0.002 0.000 2.524 61 H HA 0.212 4.768 4.556 0.000 0.000 0.282 61 H C 1.473 176.796 175.328 -0.008 0.000 1.016 61 H CA 1.781 57.827 56.048 -0.004 0.000 1.270 61 H CB 0.328 30.087 29.762 -0.006 0.000 1.394 61 H HN 0.361 nan 8.280 nan 0.000 0.568 62 S N -0.158 115.576 115.700 0.056 0.000 2.603 62 S HA 0.098 4.568 4.470 0.000 0.000 0.220 62 S C 0.389 174.969 174.600 -0.033 0.000 0.967 62 S CA 0.238 58.436 58.200 -0.003 0.000 0.920 62 S CB 0.124 63.336 63.200 0.020 0.000 0.773 62 S HN 0.260 nan 8.310 nan 0.000 0.529 63 R N 0.354 120.837 120.500 -0.029 0.000 2.681 63 R HA 0.458 4.798 4.340 0.000 0.000 0.277 63 R C 0.387 176.664 176.300 -0.039 0.000 1.563 63 R CA -0.127 55.957 56.100 -0.026 0.000 1.673 63 R CB 0.564 30.863 30.300 -0.002 0.000 1.258 63 R HN -0.050 nan 8.270 nan 0.000 0.650 64 R N 0.113 120.560 120.500 -0.088 0.000 3.199 64 R HA 0.332 4.672 4.340 0.000 0.000 0.158 64 R C 0.127 176.387 176.300 -0.067 0.000 1.302 64 R CA 0.017 56.062 56.100 -0.093 0.000 1.139 64 R CB -0.082 30.092 30.300 -0.211 0.000 1.304 64 R HN 0.218 nan 8.270 nan 0.000 0.483 65 L N 1.403 122.565 121.223 -0.102 0.000 2.912 65 L HA 0.375 4.715 4.340 0.000 0.000 0.240 65 L C -0.498 176.336 176.870 -0.060 0.000 1.262 65 L CA 0.339 55.143 54.840 -0.060 0.000 1.058 65 L CB 1.073 43.084 42.059 -0.081 0.000 1.383 65 L HN 0.154 nan 8.230 nan 0.000 0.512 66 V N -1.603 118.282 119.914 -0.047 0.000 3.431 66 V HA 0.367 4.487 4.120 0.000 0.000 0.255 66 V C 1.617 177.717 176.094 0.009 0.000 1.403 66 V CA 0.821 63.102 62.300 -0.031 0.000 1.101 66 V CB 0.421 32.214 31.823 -0.049 0.000 0.891 66 V HN 0.417 nan 8.190 nan 0.000 0.446 67 A N -0.099 122.725 122.820 0.006 0.000 2.250 67 A HA 0.183 4.503 4.320 0.000 0.000 0.222 67 A C 0.879 178.494 177.584 0.052 0.000 1.768 67 A CA 0.281 52.331 52.037 0.022 0.000 0.660 67 A CB -0.358 18.651 19.000 0.014 0.000 1.318 67 A HN 0.432 nan 8.150 nan 0.000 0.527 68 Q N 1.309 121.141 119.800 0.054 0.000 2.431 68 Q HA 0.282 4.622 4.340 0.000 0.000 0.234 68 Q C -0.381 175.663 176.000 0.072 0.000 1.203 68 Q CA 0.797 56.649 55.803 0.082 0.000 0.902 68 Q CB 0.226 29.002 28.738 0.063 0.000 1.455 68 Q HN 0.740 nan 8.270 nan 0.000 0.515 69 D N 0.826 121.289 120.400 0.105 0.000 1.865 69 D HA -0.051 4.589 4.640 0.000 0.000 0.724 69 D C -0.153 176.250 176.300 0.171 0.000 0.664 69 D CA -0.040 54.044 54.000 0.140 0.000 1.254 69 D CB -0.095 40.789 40.800 0.140 0.000 1.302 69 D HN 0.395 nan 8.370 nan 0.000 0.400 70 I N 2.286 122.943 120.570 0.144 0.000 2.787 70 I HA 0.127 4.297 4.170 0.000 0.000 0.275 70 I C -0.726 175.460 176.117 0.114 0.000 1.371 70 I CA -0.781 60.591 61.300 0.119 0.000 0.949 70 I CB 0.862 38.933 38.000 0.119 0.000 1.407 70 I HN -0.046 nan 8.210 nan 0.000 0.557 71 H N 4.274 123.359 119.070 0.025 0.000 3.392 71 H HA 0.031 4.587 4.556 0.000 0.000 0.212 71 H C -0.589 174.747 175.328 0.013 0.000 0.853 71 H CA 1.593 57.651 56.048 0.017 0.000 1.357 71 H CB -0.043 29.725 29.762 0.011 0.000 1.549 71 H HN 0.575 nan 8.280 nan 0.000 0.521 72 D N 1.795 122.059 120.400 -0.227 0.000 3.435 72 D HA 0.134 4.774 4.640 0.000 0.000 0.352 72 D C 0.403 176.614 176.300 -0.149 0.000 1.460 72 D CA -0.488 53.388 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 -0.301 120.045 120.400 -0.091 0.000 2.412 73 K HA 0.092 4.412 4.320 0.000 0.000 0.201 73 K C 1.076 177.658 176.600 -0.029 0.000 1.275 73 K CA -0.021 56.231 56.287 -0.058 0.000 0.910 73 K CB 0.087 32.555 32.500 -0.053 0.000 1.346 73 K HN 0.333 nan 8.250 nan 0.000 0.490 74 D N 1.064 121.450 120.400 -0.023 0.000 2.263 74 D HA -0.103 4.537 4.640 0.000 0.000 0.208 74 D C 1.518 177.820 176.300 0.002 0.000 0.971 74 D CA 0.817 54.812 54.000 -0.008 0.000 0.867 74 D CB 0.409 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 0.566 120.481 119.914 0.002 0.000 2.688 75 V HA -0.163 3.957 4.120 0.000 0.000 0.256 75 V C 2.279 178.382 176.094 0.016 0.000 1.084 75 V CA 1.337 63.649 62.300 0.019 0.000 1.103 75 V CB 0.177 32.016 31.823 0.027 0.000 0.688 75 V HN 0.206 nan 8.190 nan 0.000 0.480 76 V N -1.171 118.746 119.914 0.005 0.000 3.250 76 V HA 0.248 4.368 4.120 0.000 0.000 0.240 76 V C 1.674 177.770 176.094 0.002 0.000 1.275 76 V CA 0.120 62.423 62.300 0.004 0.000 1.206 76 V CB 0.194 32.018 31.823 0.001 0.000 0.976 76 V HN 0.294 nan 8.190 nan 0.000 0.467 77 R N 0.831 121.331 120.500 -0.001 0.000 2.849 77 R HA 0.212 4.552 4.340 0.000 0.000 0.238 77 R C 0.660 176.961 176.300 0.002 0.000 1.403 77 R CA 0.303 56.402 56.100 -0.001 0.000 1.303 77 R CB 0.004 30.301 30.300 -0.006 0.000 1.191 77 R HN 0.403 nan 8.270 nan 0.000 0.533 78 K N -2.299 118.105 120.400 0.006 0.000 2.226 78 K HA 0.008 4.328 4.320 0.000 0.000 0.140 78 K C 1.021 177.628 176.600 0.013 0.000 2.039 78 K CA 0.134 56.427 56.287 0.009 0.000 1.172 78 K CB -0.382 32.124 32.500 0.011 0.000 2.136 78 K HN -0.069 nan 8.250 nan 0.000 0.492 79 V N 0.949 120.871 119.914 0.013 0.000 2.515 79 V HA -0.171 3.949 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 2.008 64.317 62.300 0.016 0.000 1.064 79 V CB -0.149 31.684 31.823 0.017 0.000 0.675 79 V HN 0.312 nan 8.190 nan 0.000 0.461 80 M N 0.262 119.866 119.600 0.007 0.000 2.062 80 M HA -0.006 4.474 4.480 0.000 0.000 0.259 80 M C 1.098 177.400 176.300 0.003 0.000 1.076 80 M CA 1.850 57.153 55.300 0.004 0.000 1.122 80 M CB -0.399 32.203 32.600 0.003 0.000 1.312 80 M HN 0.247 nan 8.290 nan 0.000 0.412 81 D N -0.167 120.236 120.400 0.004 0.000 2.755 81 D HA 0.161 4.801 4.640 0.000 0.000 0.257 81 D C 0.721 177.025 176.300 0.006 0.000 1.291 81 D CA 0.171 54.173 54.000 0.004 0.000 0.836 81 D CB 0.375 41.176 40.800 0.003 0.000 1.059 81 D HN 0.331 nan 8.370 nan 0.000 0.486 82 E N -0.559 119.646 120.200 0.009 0.000 2.318 82 E HA -0.001 4.349 4.350 0.000 0.000 0.180 82 E C 0.617 177.227 176.600 0.016 0.000 0.931 82 E CA 0.302 56.710 56.400 0.013 0.000 1.396 82 E CB 0.706 30.415 29.700 0.014 0.000 2.229 82 E HN 0.050 nan 8.360 nan 0.000 0.855 83 V N 0.421 120.344 119.914 0.015 0.000 2.870 83 V HA 0.231 4.351 4.120 0.000 0.000 0.232 83 V C 2.327 178.427 176.094 0.010 0.000 1.161 83 V CA 1.358 63.669 62.300 0.019 0.000 1.204 83 V CB -0.239 31.601 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 0.579 178.163 177.584 -0.001 0.000 1.191 84 A CA 2.430 54.471 52.037 0.006 0.000 0.623 84 A CB -1.975 17.026 19.000 0.002 0.000 0.826 84 A HN 0.569 nan 8.150 nan 0.000 0.444 85 P HA -0.099 nan 4.420 nan 0.000 0.229 85 P C 1.051 178.347 177.300 -0.007 0.000 1.160 85 P CA 1.419 64.513 63.100 -0.011 0.000 0.777 85 P CB -0.030 31.666 31.700 -0.007 0.000 0.814 86 K N -0.346 120.055 120.400 0.002 0.000 2.211 86 K HA -0.149 4.171 4.320 0.000 0.000 0.204 86 K C 0.454 177.087 176.600 0.056 0.000 1.047 86 K CA 1.266 57.556 56.287 0.006 0.000 0.935 86 K CB -0.740 31.747 32.500 -0.022 0.000 0.728 86 K HN 0.202 nan 8.250 nan 0.000 0.452 87 Y N -1.583 118.587 120.300 -0.218 0.000 2.885 87 Y HA 0.346 4.896 4.550 0.000 0.000 0.258 87 Y C -0.448 175.367 175.900 -0.143 0.000 0.926 87 Y CA -0.570 57.379 58.100 -0.252 0.000 1.121 87 Y CB 0.874 39.062 38.460 -0.454 0.000 1.213 87 Y HN 0.051 nan 8.280 nan 0.000 0.648 88 A N 0.879 123.643 122.820 -0.093 0.000 2.840 88 A HA 0.193 4.513 4.320 0.000 0.000 0.269 88 A C 1.017 178.523 177.584 -0.129 0.000 1.439 88 A CA 0.554 52.541 52.037 -0.083 0.000 1.083 88 A CB -0.534 18.436 19.000 -0.050 0.000 1.019 88 A HN 0.797 nan 8.150 nan 0.000 0.607 89 E N -1.833 118.231 120.200 -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 -0.251 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 1.558 121.863 120.500 -0.325 0.000 2.483 90 R HA 0.406 4.746 4.340 0.000 0.000 0.303 90 R C -2.358 173.915 176.300 -0.044 0.000 0.987 90 R CA -2.223 53.752 56.100 -0.209 0.000 0.881 90 R CB 1.070 31.177 30.300 -0.323 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 1.182 64.297 63.100 0.025 0.000 0.982 91 P CB 0.029 31.740 31.700 0.018 0.000 0.686 92 G N -2.661 106.188 108.800 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 -0.733 174.248 174.900 0.136 0.000 1.214 92 G CA -0.311 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 0.083 4.043 3.960 0.000 0.000 0.658 93 G HA3 0.083 4.043 3.960 0.000 0.000 0.658 93 G C -0.809 174.241 174.900 0.250 0.000 1.194 93 G CA 0.204 45.404 45.100 0.166 0.000 1.204 93 G HN 1.226 nan 8.290 nan 0.000 0.524 94 Y N 1.123 121.400 120.300 -0.038 0.000 2.807 94 Y HA 0.452 5.002 4.550 0.000 0.000 0.116 94 Y C 1.388 177.186 175.900 -0.170 0.000 0.916 94 Y CA 0.408 58.377 58.100 -0.217 0.000 1.871 94 Y CB 0.235 38.435 38.460 -0.433 0.000 1.213 94 Y HN 0.541 nan 8.280 nan 0.000 0.235 95 T N 3.935 118.180 114.554 -0.515 0.000 2.933 95 T HA 0.076 4.426 4.350 0.000 0.000 0.306 95 T C -0.426 174.120 174.700 -0.257 0.000 1.045 95 T CA 0.115 61.904 62.100 -0.519 0.000 1.143 95 T CB 0.192 68.871 68.868 -0.315 0.000 1.003 95 T HN 0.190 nan 8.240 nan 0.000 0.540 96 R N 2.648 123.004 120.500 -0.240 0.000 3.701 96 R HA 0.289 4.629 4.340 0.000 0.000 0.210 96 R C -0.428 175.814 176.300 -0.098 0.000 1.598 96 R CA -0.254 55.764 56.100 -0.137 0.000 1.427 96 R CB -0.901 29.325 30.300 -0.123 0.000 1.339 96 R HN 0.440 nan 8.270 nan 0.000 0.720 97 I N 1.939 122.462 120.570 -0.079 0.000 2.588 97 I HA 0.102 4.272 4.170 0.000 0.000 0.283 97 I C 0.443 176.535 176.117 -0.042 0.000 1.119 97 I CA 0.543 61.809 61.300 -0.056 0.000 1.419 97 I CB 0.231 38.206 38.000 -0.043 0.000 1.394 97 I HN 0.333 nan 8.210 nan 0.000 0.562 98 L N 4.447 125.648 121.223 -0.037 0.000 2.770 98 L HA 0.461 4.801 4.340 0.000 0.000 0.242 98 L C 0.137 176.992 176.870 -0.025 0.000 0.939 98 L CA -0.858 53.965 54.840 -0.029 0.000 1.240 98 L CB 0.193 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 -0.999 119.488 120.500 -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 0.018 30.308 30.300 -0.016 0.000 1.463 99 R HN 0.313 nan 8.270 nan 0.000 0.550 100 V N -3.309 116.593 119.914 -0.019 0.000 3.210 100 V HA 0.298 4.418 4.120 0.000 0.000 0.251 100 V C -0.054 176.031 176.094 -0.016 0.000 1.795 100 V CA 0.881 63.170 62.300 -0.019 0.000 0.999 100 V CB 0.892 32.702 31.823 -0.021 0.000 0.941 100 V HN 0.919 nan 8.190 nan 0.000 0.358 101 G N 0.227 109.018 108.800 -0.014 0.000 2.731 101 G HA2 0.143 4.103 3.960 0.000 0.000 0.219 101 G HA3 0.143 4.103 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 0.780 45.872 45.100 -0.012 0.000 0.871 101 G HN 1.438 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 -0.322 4.028 4.350 0.000 0.000 0.774 102 T C 1.418 176.111 174.700 -0.011 0.000 0.992 102 T CA 1.658 63.752 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 0.734 121.227 120.500 -0.010 0.000 2.275 103 R HA 0.171 4.511 4.340 0.000 0.000 0.199 103 R C 0.547 176.842 176.300 -0.009 0.000 0.989 103 R CA 0.795 56.889 56.100 -0.010 0.000 1.016 103 R CB -0.098 30.196 30.300 -0.010 0.000 0.918 103 R HN 0.685 nan 8.270 nan 0.000 0.473 104 R N -0.912 119.583 120.500 -0.008 0.000 2.288 104 R HA -0.207 4.133 4.340 0.000 0.000 0.345 104 R C 0.151 176.447 176.300 -0.007 0.000 1.094 104 R CA 0.239 56.335 56.100 -0.007 0.000 0.897 104 R CB -1.533 28.763 30.300 -0.007 0.000 2.636 104 R HN 0.659 nan 8.270 nan 0.000 0.491 105 G N 1.032 109.828 108.800 -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 -0.498 174.399 174.900 -0.006 0.000 2.429 105 G CA 0.065 45.162 45.100 -0.006 0.000 1.467 105 G HN 0.651 nan 8.290 nan 0.000 0.454 106 D N 0.982 121.378 120.400 -0.007 0.000 2.496 106 D HA 0.580 5.220 4.640 0.000 0.000 0.283 106 D C 0.665 176.961 176.300 -0.008 0.000 1.214 106 D CA 0.127 54.123 54.000 -0.007 0.000 1.089 106 D CB 0.331 41.127 40.800 -0.008 0.000 1.141 106 D HN 1.227 nan 8.370 nan 0.000 0.580 107 G N -1.269 107.526 108.800 -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 -1.556 173.338 174.900 -0.010 0.000 1.584 107 G CA -0.544 44.551 45.100 -0.009 0.000 1.070 107 G HN 0.459 nan 8.290 nan 0.000 0.535 108 V N 2.406 122.313 119.914 -0.011 0.000 2.624 108 V HA 0.646 4.766 4.120 0.000 0.000 0.294 108 V C -0.319 175.767 176.094 -0.013 0.000 1.077 108 V CA -0.343 61.950 62.300 -0.012 0.000 0.905 108 V CB 1.627 33.442 31.823 -0.013 0.000 1.025 108 V HN 0.582 nan 8.190 nan 0.000 0.440 109 T N 6.885 121.431 114.554 -0.014 0.000 2.902 109 T HA 0.602 4.952 4.350 0.000 0.000 0.280 109 T C 0.276 174.965 174.700 -0.018 0.000 0.992 109 T CA -0.398 61.693 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 0.720 nan 8.240 nan 0.000 0.520 110 M N 0.609 120.197 119.600 -0.020 0.000 2.783 110 M HA 0.478 4.958 4.480 0.000 0.000 0.443 110 M C 0.608 176.892 176.300 -0.026 0.000 1.265 110 M CA 0.109 55.395 55.300 -0.022 0.000 0.844 110 M CB -0.003 32.584 32.600 -0.022 0.000 1.596 110 M HN 0.963 nan 8.290 nan 0.000 0.546 111 A N 0.912 123.716 122.820 -0.026 0.000 5.813 111 A HA -0.204 4.116 4.320 0.000 0.000 0.291 111 A C 0.518 178.083 177.584 -0.033 0.000 1.970 111 A CA 1.807 53.825 52.037 -0.031 0.000 0.717 111 A CB -1.085 17.894 19.000 -0.035 0.000 1.222 111 A HN 0.972 nan 8.150 nan 0.000 0.377 112 L N -4.726 116.474 121.223 -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 -1.626 40.410 42.059 -0.038 0.000 2.572 112 L HN 1.893 nan 8.230 nan 0.000 0.535 113 I N 1.728 122.261 120.570 -0.062 0.000 8.706 113 I HA -0.102 4.068 4.170 0.000 0.000 0.126 113 I C 0.180 176.250 176.117 -0.080 0.000 1.859 113 I CA 1.553 62.805 61.300 -0.080 0.000 2.041 113 I CB -0.622 37.342 38.000 -0.061 0.000 3.877 113 I HN 0.791 nan 8.210 nan 0.000 0.170 114 E N 4.400 124.531 120.200 -0.116 0.000 2.269 114 E HA 0.900 5.250 4.350 0.000 0.000 0.243 114 E C -1.684 174.828 176.600 -0.147 0.000 1.114 114 E CA -0.759 55.583 56.400 -0.097 0.000 0.896 114 E CB 1.751 31.404 29.700 -0.078 0.000 1.811 114 E HN 0.700 nan 8.360 nan 0.000 0.472 115 L N -1.476 119.688 121.223 -0.099 0.000 2.582 115 L HA 0.759 5.099 4.340 0.000 0.000 0.257 115 L C -0.564 176.290 176.870 -0.026 0.000 0.974 115 L CA -1.111 53.675 54.840 -0.089 0.000 0.851 115 L CB 1.387 43.471 42.059 0.043 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