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 1vp0_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 -0.290 108.621 108.800 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 -0.379 174.569 174.900 0.079 0.000 1.337 4 G CA 0.435 45.593 45.100 0.096 0.000 1.030 4 G HN 0.986 nan 8.290 nan 0.000 0.534 5 K N -3.112 117.311 120.400 0.040 0.000 1.636 5 K HA 0.662 4.982 4.320 0.000 0.000 0.293 5 K C 1.222 177.829 176.600 0.012 0.000 0.829 5 K CA 1.037 57.337 56.287 0.021 0.000 0.384 5 K CB -0.549 31.979 32.500 0.046 0.000 3.022 5 K HN 1.849 nan 8.250 nan 0.000 1.074 6 A N 0.387 123.217 122.820 0.017 0.000 1.344 6 A HA 0.166 4.486 4.320 0.000 0.000 0.222 6 A C 1.545 179.135 177.584 0.009 0.000 0.364 6 A CA 2.888 54.933 52.037 0.013 0.000 1.096 6 A CB -2.359 16.649 19.000 0.014 0.000 1.468 6 A HN 2.347 nan 8.150 nan 0.000 0.722 7 G N -3.418 105.384 108.800 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 -0.401 174.502 174.900 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 -0.489 120.014 120.500 0.005 0.000 1.884 8 R HA -0.084 4.256 4.340 0.000 0.000 0.377 8 R C 0.374 176.676 176.300 0.003 0.000 1.211 8 R CA 1.616 57.721 56.100 0.008 0.000 1.026 8 R CB -1.064 29.244 30.300 0.014 0.000 3.052 8 R HN 0.845 nan 8.270 nan 0.000 0.489 9 K N 0.898 121.298 120.400 -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 33.405 32.500 -0.013 0.000 1.839 9 K HN 0.137 nan 8.250 nan 0.000 0.735 10 L N 1.124 122.343 121.223 -0.007 0.000 2.795 10 L HA 0.265 4.605 4.340 0.000 0.000 0.260 10 L C -0.710 176.154 176.870 -0.010 0.000 0.935 10 L CA -0.150 54.686 54.840 -0.007 0.000 0.985 10 L CB 1.681 43.739 42.059 -0.002 0.000 1.433 10 L HN 0.633 nan 8.230 nan 0.000 0.447 11 N N 1.992 120.685 118.700 -0.012 0.000 2.513 11 N HA 0.094 4.834 4.740 0.000 0.000 0.196 11 N C 0.452 175.955 175.510 -0.012 0.000 1.041 11 N CA 0.177 53.219 53.050 -0.012 0.000 0.916 11 N CB 0.473 38.952 38.487 -0.014 0.000 1.172 11 N HN 0.632 nan 8.380 nan 0.000 0.444 12 R N 2.141 122.633 120.500 -0.013 0.000 2.694 12 R HA 0.099 4.439 4.340 0.000 0.000 0.268 12 R C -0.349 175.943 176.300 -0.012 0.000 1.061 12 R CA -0.025 56.067 56.100 -0.014 0.000 1.133 12 R CB -0.556 29.733 30.300 -0.018 0.000 1.020 12 R HN 0.229 nan 8.270 nan 0.000 0.475 13 N N 1.144 119.837 118.700 -0.011 0.000 2.028 13 N HA -0.182 4.558 4.740 0.000 0.000 0.277 13 N C -0.268 175.238 175.510 -0.007 0.000 1.212 13 N CA 1.026 54.071 53.050 -0.009 0.000 0.833 13 N CB 0.206 38.687 38.487 -0.009 0.000 1.058 13 N HN 0.565 nan 8.380 nan 0.000 0.475 14 S N -0.062 115.635 115.700 -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 0.603 nan 8.310 nan 0.000 0.508 15 S N 0.266 115.964 115.700 -0.002 0.000 2.960 15 S HA 0.425 4.895 4.470 0.000 0.000 0.256 15 S C 0.840 175.438 174.600 -0.004 0.000 1.017 15 S CA 0.074 58.273 58.200 -0.001 0.000 1.144 15 S CB 0.184 63.382 63.200 -0.003 0.000 1.109 15 S HN 0.380 nan 8.310 nan 0.000 0.638 16 A N 1.046 123.861 122.820 -0.007 0.000 2.462 16 A HA 0.473 4.793 4.320 0.000 0.000 0.261 16 A C 1.384 178.959 177.584 -0.015 0.000 1.323 16 A CA -0.239 51.790 52.037 -0.014 0.000 0.913 16 A CB -0.061 18.929 19.000 -0.017 0.000 1.028 16 A HN 0.235 nan 8.150 nan 0.000 0.511 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 0.111 176.430 176.300 0.032 0.000 1.021 17 R CA 0.413 56.520 56.100 0.012 0.000 1.088 17 R CB 0.591 30.905 30.300 0.022 0.000 1.278 17 R HN 0.355 nan 8.270 nan 0.000 0.557 18 V N -1.159 118.767 119.914 0.020 0.000 5.046 18 V HA 0.352 4.472 4.120 0.000 0.000 0.740 18 V C -1.643 174.460 176.094 0.015 0.000 2.246 18 V CA 0.394 62.718 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 0.643 123.459 122.820 -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 52.709 52.037 -0.015 0.000 0.845 19 A CB 0.981 19.974 19.000 -0.011 0.000 1.430 19 A HN 0.832 nan 8.150 nan 0.000 0.493 20 L N 0.756 121.953 121.223 -0.043 0.000 1.350 20 L HA 0.362 4.702 4.340 0.000 0.000 0.067 20 L C 1.781 178.609 176.870 -0.071 0.000 1.551 20 L CA 0.796 55.604 54.840 -0.052 0.000 1.091 20 L CB -0.527 41.497 42.059 -0.058 0.000 2.173 20 L HN 0.678 nan 8.230 nan 0.000 0.434 21 A N 0.433 123.182 122.820 -0.118 0.000 2.248 21 A HA -0.021 4.299 4.320 0.000 0.000 0.210 21 A C 1.469 178.986 177.584 -0.112 0.000 1.174 21 A CA 0.845 52.791 52.037 -0.151 0.000 0.750 21 A CB -0.689 18.139 19.000 -0.287 0.000 0.780 21 A HN 0.462 nan 8.150 nan 0.000 0.478 22 R N -0.865 119.594 120.500 -0.068 0.000 2.449 22 R HA 0.376 4.716 4.340 0.000 0.000 0.262 22 R C 0.453 176.757 176.300 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 -0.243 122.569 122.820 -0.014 0.000 2.423 23 A HA 0.003 4.323 4.320 0.000 0.000 0.210 23 A C 0.548 178.120 177.584 -0.020 0.000 2.187 23 A CA -0.439 51.595 52.037 -0.005 0.000 1.488 23 A CB 0.092 19.092 19.000 0.001 0.000 0.837 23 A HN 0.199 nan 8.150 nan 0.000 0.547 24 Q N -0.973 118.806 119.800 -0.036 0.000 2.258 24 Q HA 0.354 4.694 4.340 0.000 0.000 0.173 24 Q C 1.420 177.390 176.000 -0.050 0.000 0.618 24 Q CA 0.965 56.743 55.803 -0.043 0.000 0.841 24 Q CB 0.122 28.827 28.738 -0.055 0.000 1.177 24 Q HN 0.799 nan 8.270 nan 0.000 0.441 25 A N 1.223 123.998 122.820 -0.074 0.000 2.278 25 A HA 0.093 4.413 4.320 0.000 0.000 0.212 25 A C 1.522 179.076 177.584 -0.052 0.000 1.213 25 A CA 1.118 53.109 52.037 -0.076 0.000 0.840 25 A CB -0.472 18.449 19.000 -0.131 0.000 0.866 25 A HN 0.582 nan 8.150 nan 0.000 0.489 26 T N -2.981 111.550 114.554 -0.038 0.000 3.088 26 T HA 0.259 4.609 4.350 0.000 0.000 0.259 26 T C 1.220 175.913 174.700 -0.012 0.000 1.122 26 T CA 0.738 62.829 62.100 -0.016 0.000 1.095 26 T CB -0.159 68.707 68.868 -0.004 0.000 0.930 26 T HN 0.499 nan 8.240 nan 0.000 0.508 27 A N 0.628 123.438 122.820 -0.017 0.000 2.728 27 A HA 0.659 4.979 4.320 0.000 0.000 0.258 27 A C 1.327 178.904 177.584 -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 18.140 19.000 -0.016 0.000 0.985 27 A HN 0.577 nan 8.150 nan 0.000 0.603 28 L N -1.580 119.638 121.223 -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 -0.002 0.000 0.984 28 L CB 0.110 42.169 42.059 -0.000 0.000 1.464 28 L HN 0.282 nan 8.230 nan 0.000 0.556 29 L N 0.294 121.521 121.223 0.008 0.000 1.961 29 L HA -0.134 4.206 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 1.904 56.751 54.840 0.011 0.000 0.749 29 L CB -1.209 40.853 42.059 0.005 0.000 0.889 29 L HN 0.337 nan 8.230 nan 0.000 0.432 30 R N -1.191 119.309 120.500 0.001 0.000 2.280 30 R HA 0.019 4.359 4.340 0.000 0.000 0.195 30 R C 1.609 177.909 176.300 -0.001 0.000 0.935 30 R CA 0.298 56.397 56.100 -0.001 0.000 1.033 30 R CB 0.572 30.869 30.300 -0.005 0.000 0.964 30 R HN 0.444 nan 8.270 nan 0.000 0.489 31 E N -2.070 118.129 120.200 -0.002 0.000 2.949 31 E HA 0.216 4.566 4.350 0.000 0.000 0.182 31 E C 0.550 177.146 176.600 -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 30.499 29.700 -0.008 0.000 1.865 31 E HN 0.240 nan 8.360 nan 0.000 0.516 32 G N 1.484 110.279 108.800 -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 0.152 45.245 45.100 -0.012 0.000 0.646 32 G HN 0.067 nan 8.290 nan 0.000 0.517 33 R N 0.734 121.222 120.500 -0.019 0.000 4.779 33 R HA 0.277 4.617 4.340 0.000 0.000 0.217 33 R C 0.580 176.866 176.300 -0.024 0.000 1.934 33 R CA -0.280 55.806 56.100 -0.022 0.000 1.623 33 R CB -0.081 30.208 30.300 -0.019 0.000 1.364 33 R HN 0.260 nan 8.270 nan 0.000 0.799 34 I N 1.568 122.122 120.570 -0.027 0.000 2.634 34 I HA -0.008 4.162 4.170 0.000 0.000 0.284 34 I C 0.424 176.522 176.117 -0.031 0.000 1.124 34 I CA 0.373 61.655 61.300 -0.030 0.000 1.417 34 I CB 0.906 38.886 38.000 -0.033 0.000 1.396 34 I HN 0.349 nan 8.210 nan 0.000 0.571 35 Q N 4.410 124.192 119.800 -0.030 0.000 2.650 35 Q HA 0.384 4.724 4.340 0.000 0.000 0.239 35 Q C -1.252 174.731 176.000 -0.029 0.000 0.893 35 Q CA -0.336 55.450 55.803 -0.028 0.000 0.755 35 Q CB 1.754 30.477 28.738 -0.025 0.000 1.349 35 Q HN 0.613 nan 8.270 nan 0.000 0.461 36 T N 1.489 116.024 114.554 -0.032 0.000 3.313 36 T HA 0.324 4.674 4.350 0.000 0.000 0.333 36 T C -0.816 173.866 174.700 -0.031 0.000 0.904 36 T CA -0.473 61.608 62.100 -0.033 0.000 1.079 36 T CB 1.171 70.015 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 0.187 174.874 174.700 -0.021 0.000 0.992 37 T CA -0.416 61.671 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 0.739 nan 8.240 nan 0.000 0.398 38 L N 0.116 121.328 121.223 -0.018 0.000 2.956 38 L HA 0.570 4.910 4.340 0.000 0.000 0.232 38 L C 0.896 177.757 176.870 -0.014 0.000 1.291 38 L CA 0.050 54.881 54.840 -0.016 0.000 1.122 38 L CB -1.321 40.729 42.059 -0.014 0.000 1.461 38 L HN 1.160 nan 8.230 nan 0.000 0.470 39 T N -4.061 110.484 114.554 -0.014 0.000 3.847 39 T HA -0.070 4.280 4.350 0.000 0.000 0.323 39 T C 1.389 176.082 174.700 -0.012 0.000 0.888 39 T CA -0.107 61.986 62.100 -0.012 0.000 1.157 39 T CB 0.389 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 -0.039 4.281 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 58.611 56.287 -0.025 0.000 0.946 40 K CB -0.972 31.507 32.500 -0.036 0.000 0.723 40 K HN 0.436 nan 8.250 nan 0.000 0.446 41 A N 1.322 124.128 122.820 -0.023 0.000 1.917 41 A HA -0.209 4.111 4.320 0.000 0.000 0.219 41 A C 2.088 179.670 177.584 -0.002 0.000 1.182 41 A CA 2.362 54.389 52.037 -0.017 0.000 0.633 41 A CB -0.508 18.480 19.000 -0.021 0.000 0.819 41 A HN 0.422 nan 8.150 nan 0.000 0.448 42 K N -0.251 120.148 120.400 -0.002 0.000 2.360 42 K HA -0.091 4.229 4.320 0.000 0.000 0.201 42 K C 0.513 177.123 176.600 0.016 0.000 1.046 42 K CA 1.478 57.769 56.287 0.006 0.000 0.945 42 K CB -0.056 32.445 32.500 0.002 0.000 0.750 42 K HN 0.363 nan 8.250 nan 0.000 0.464 43 E N -0.909 119.300 120.200 0.016 0.000 2.651 43 E HA 0.140 4.490 4.350 0.000 0.000 0.208 43 E C 0.152 176.778 176.600 0.043 0.000 0.997 43 E CA -0.041 56.376 56.400 0.029 0.000 1.020 43 E CB 0.527 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 -0.468 120.776 121.223 0.036 0.000 2.575 44 L HA 0.320 4.660 4.340 0.000 0.000 0.228 44 L C 1.924 178.855 176.870 0.102 0.000 1.075 44 L CA 0.800 55.665 54.840 0.041 0.000 0.867 44 L CB 0.163 42.212 42.059 -0.017 0.000 1.097 44 L HN -0.062 nan 8.230 nan 0.000 0.485 45 R N 1.078 121.626 120.500 0.079 0.000 2.091 45 R HA -0.050 4.290 4.340 0.000 0.000 0.238 45 R C -1.170 175.198 176.300 0.114 0.000 1.136 45 R CA 1.434 57.586 56.100 0.087 0.000 0.959 45 R CB -1.416 28.920 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 -0.865 176.538 177.300 0.171 0.000 1.577 46 P CA 0.790 63.953 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 -2.697 117.261 119.950 0.014 0.000 1.781 47 F HA -0.006 4.521 4.527 0.000 0.000 0.267 47 F C 1.630 177.440 175.800 0.016 0.000 1.142 47 F CA 0.329 58.336 58.000 0.012 0.000 1.284 47 F CB -0.153 38.852 39.000 0.009 0.000 1.728 47 F HN -0.362 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 -0.215 3.905 4.120 0.000 0.000 0.235 48 V C 2.049 178.223 176.094 0.133 0.000 1.037 48 V CA 2.377 64.812 62.300 0.225 0.000 0.991 48 V CB -0.718 31.196 31.823 0.152 0.000 0.638 48 V HN 0.334 nan 8.190 nan 0.000 0.457 49 E N -0.271 119.998 120.200 0.114 0.000 2.265 49 E HA -0.210 4.140 4.350 0.000 0.000 0.196 49 E C 2.096 178.735 176.600 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 29.457 29.700 0.110 0.000 0.756 49 E HN 0.542 nan 8.360 nan 0.000 0.491 50 Q N 0.353 120.186 119.800 0.055 0.000 1.891 50 Q HA -0.166 4.174 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 0.958 56.767 55.803 0.010 0.000 0.866 50 Q CB -0.732 28.001 28.738 -0.008 0.000 0.931 50 Q HN 0.376 nan 8.270 nan 0.000 0.422 51 L N 1.840 123.018 121.223 -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 0.481 42.434 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 -0.146 4.024 4.170 0.000 0.000 0.377 52 I C 1.208 177.318 176.117 -0.011 0.000 1.000 52 I CA 0.680 61.976 61.300 -0.008 0.000 1.665 52 I CB -0.015 37.991 38.000 0.010 0.000 2.407 52 I HN 0.588 nan 8.210 nan 0.000 0.791 53 T N 1.485 116.030 114.554 -0.015 0.000 2.881 53 T HA -0.085 4.265 4.350 0.000 0.000 0.270 53 T C 1.452 176.145 174.700 -0.011 0.000 1.068 53 T CA 2.242 64.335 62.100 -0.013 0.000 1.131 53 T CB -0.475 68.386 68.868 -0.013 0.000 0.871 53 T HN 0.611 nan 8.240 nan 0.000 0.479 54 T N -1.525 113.020 114.554 -0.015 0.000 3.186 54 T HA 0.665 5.015 4.350 0.000 0.000 0.257 54 T C 1.276 175.970 174.700 -0.010 0.000 1.029 54 T CA 0.142 62.236 62.100 -0.010 0.000 0.916 54 T CB 0.250 69.109 68.868 -0.015 0.000 1.041 54 T HN 0.241 nan 8.240 nan 0.000 0.562 55 A N 0.858 123.672 122.820 -0.010 0.000 2.358 55 A HA 0.415 4.735 4.320 0.000 0.000 0.223 55 A C 2.032 179.614 177.584 -0.004 0.000 1.218 55 A CA -0.030 52.003 52.037 -0.006 0.000 0.942 55 A CB -0.096 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 0.138 120.534 120.400 -0.006 0.000 2.113 56 K HA -0.147 4.173 4.320 0.000 0.000 0.208 56 K C 1.478 178.075 176.600 -0.006 0.000 1.047 56 K CA 1.898 58.180 56.287 -0.008 0.000 0.928 56 K CB -0.194 32.300 32.500 -0.010 0.000 0.716 56 K HN 0.441 nan 8.250 nan 0.000 0.446 57 G N -1.118 107.681 108.800 -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 -0.226 174.675 174.900 0.001 0.000 1.842 57 G CA 0.310 45.410 45.100 -0.001 0.000 0.703 57 G HN 0.464 nan 8.290 nan 0.000 0.731 58 G N -0.489 108.313 108.800 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 -1.100 173.807 174.900 0.011 0.000 1.733 58 G CA 0.337 45.441 45.100 0.007 0.000 0.905 58 G HN 0.398 nan 8.290 nan 0.000 0.728 59 D N 0.984 121.395 120.400 0.018 0.000 3.041 59 D HA 0.643 5.283 4.640 0.000 0.000 0.201 59 D C 1.304 177.624 176.300 0.033 0.000 1.432 59 D CA 0.840 54.856 54.000 0.027 0.000 1.469 59 D CB 0.611 41.435 40.800 0.039 0.000 1.051 59 D HN 0.724 nan 8.370 nan 0.000 0.203 60 L N -1.884 119.370 121.223 0.051 0.000 1.276 60 L HA 0.167 4.507 4.340 0.000 0.000 0.093 60 L C 0.847 177.769 176.870 0.086 0.000 1.433 60 L CA 0.438 55.313 54.840 0.058 0.000 1.166 60 L CB -0.620 41.474 42.059 0.058 0.000 2.405 60 L HN 0.250 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 1.469 176.793 175.328 -0.008 0.000 1.016 61 H CA 1.784 57.829 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 -0.157 115.576 115.700 0.056 0.000 2.603 62 S HA 0.100 4.570 4.470 0.000 0.000 0.220 62 S C 0.383 174.963 174.600 -0.033 0.000 0.967 62 S CA 0.231 58.429 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 0.259 nan 8.310 nan 0.000 0.529 63 R N 0.352 120.835 120.500 -0.029 0.000 2.681 63 R HA 0.457 4.797 4.340 0.000 0.000 0.277 63 R C 0.385 176.662 176.300 -0.039 0.000 1.563 63 R CA -0.127 55.958 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 0.111 120.558 120.500 -0.088 0.000 3.199 64 R HA 0.332 4.672 4.340 0.000 0.000 0.158 64 R C 0.130 176.390 176.300 -0.067 0.000 1.302 64 R CA 0.015 56.059 56.100 -0.093 0.000 1.139 64 R CB -0.085 30.089 30.300 -0.210 0.000 1.304 64 R HN 0.217 nan 8.270 nan 0.000 0.483 65 L N 1.401 122.563 121.223 -0.102 0.000 2.912 65 L HA 0.374 4.714 4.340 0.000 0.000 0.240 65 L C -0.493 176.341 176.870 -0.060 0.000 1.262 65 L CA 0.342 55.145 54.840 -0.061 0.000 1.058 65 L CB 1.069 43.080 42.059 -0.081 0.000 1.383 65 L HN 0.154 nan 8.230 nan 0.000 0.512 66 V N -1.606 118.280 119.914 -0.047 0.000 3.431 66 V HA 0.367 4.487 4.120 0.000 0.000 0.255 66 V C 1.618 177.718 176.094 0.009 0.000 1.403 66 V CA 0.821 63.102 62.300 -0.032 0.000 1.101 66 V CB 0.425 32.218 31.823 -0.049 0.000 0.891 66 V HN 0.417 nan 8.190 nan 0.000 0.446 67 A N -0.102 122.722 122.820 0.006 0.000 2.250 67 A HA 0.182 4.502 4.320 0.000 0.000 0.222 67 A C 0.881 178.496 177.584 0.051 0.000 1.768 67 A CA 0.281 52.331 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 1.314 121.146 119.800 0.054 0.000 2.409 68 Q HA 0.280 4.620 4.340 0.000 0.000 0.240 68 Q C -0.379 175.664 176.000 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 0.816 121.279 120.400 0.105 0.000 1.865 69 D HA -0.051 4.589 4.640 0.000 0.000 0.724 69 D C -0.151 176.252 176.300 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 40.789 40.800 0.140 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 0.126 4.296 4.170 0.000 0.000 0.275 70 I C -0.727 175.458 176.117 0.114 0.000 1.371 70 I CA -0.779 60.592 61.300 0.119 0.000 0.949 70 I CB 0.859 38.931 38.000 0.119 0.000 1.407 70 I HN -0.047 nan 8.210 nan 0.000 0.557 71 H N 4.265 123.350 119.070 0.025 0.000 3.392 71 H HA 0.033 4.589 4.556 0.000 0.000 0.212 71 H C -0.588 174.748 175.328 0.013 0.000 0.853 71 H CA 1.594 57.652 56.048 0.017 0.000 1.357 71 H CB -0.042 29.726 29.762 0.011 0.000 1.549 71 H HN 0.574 nan 8.280 nan 0.000 0.521 72 D N 1.801 122.064 120.400 -0.228 0.000 3.435 72 D HA 0.134 4.774 4.640 0.000 0.000 0.352 72 D C 0.401 176.612 176.300 -0.149 0.000 1.460 72 D CA -0.489 53.386 54.000 -0.208 0.000 0.935 72 D CB 0.484 41.234 40.800 -0.083 0.000 1.468 72 D HN 0.390 nan 8.370 nan 0.000 0.573 73 K N -0.302 120.044 120.400 -0.091 0.000 2.412 73 K HA 0.092 4.412 4.320 0.000 0.000 0.201 73 K C 1.075 177.658 176.600 -0.029 0.000 1.275 73 K CA -0.022 56.231 56.287 -0.057 0.000 0.910 73 K CB 0.088 32.556 32.500 -0.053 0.000 1.346 73 K HN 0.334 nan 8.250 nan 0.000 0.490 74 D N 1.062 121.448 120.400 -0.023 0.000 2.263 74 D HA -0.103 4.537 4.640 0.000 0.000 0.208 74 D C 1.515 177.816 176.300 0.002 0.000 0.971 74 D CA 0.816 54.811 54.000 -0.008 0.000 0.867 74 D CB 0.411 41.208 40.800 -0.004 0.000 0.929 74 D HN 0.065 nan 8.370 nan 0.000 0.492 75 V N 0.565 120.480 119.914 0.002 0.000 2.720 75 V HA -0.161 3.959 4.120 0.000 0.000 0.256 75 V C 2.276 178.380 176.094 0.016 0.000 1.082 75 V CA 1.330 63.642 62.300 0.019 0.000 1.101 75 V CB 0.186 32.026 31.823 0.027 0.000 0.693 75 V HN 0.205 nan 8.190 nan 0.000 0.479 76 V N -1.168 118.749 119.914 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 0.120 62.422 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 0.211 4.551 4.340 0.000 0.000 0.238 77 R C 0.665 176.966 176.300 0.002 0.000 1.403 77 R CA 0.305 56.404 56.100 -0.001 0.000 1.303 77 R CB 0.001 30.298 30.300 -0.006 0.000 1.191 77 R HN 0.402 nan 8.270 nan 0.000 0.533 78 K N -2.301 118.103 120.400 0.006 0.000 2.183 78 K HA 0.008 4.328 4.320 0.000 0.000 0.145 78 K C 1.019 177.627 176.600 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 32.127 32.500 0.011 0.000 2.056 78 K HN -0.069 nan 8.250 nan 0.000 0.480 79 V N 0.943 120.865 119.914 0.013 0.000 2.515 79 V HA -0.170 3.950 4.120 0.000 0.000 0.250 79 V C 1.714 177.814 176.094 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 0.311 nan 8.190 nan 0.000 0.461 80 M N 0.266 119.870 119.600 0.007 0.000 2.062 80 M HA -0.007 4.473 4.480 0.000 0.000 0.259 80 M C 1.102 177.404 176.300 0.003 0.000 1.076 80 M CA 1.854 57.156 55.300 0.004 0.000 1.122 80 M CB -0.400 32.202 32.600 0.003 0.000 1.312 80 M HN 0.247 nan 8.290 nan 0.000 0.412 81 D N -0.170 120.233 120.400 0.004 0.000 2.755 81 D HA 0.159 4.799 4.640 0.000 0.000 0.257 81 D C 0.725 177.029 176.300 0.006 0.000 1.291 81 D CA 0.171 54.174 54.000 0.004 0.000 0.836 81 D CB 0.372 41.173 40.800 0.003 0.000 1.059 81 D HN 0.332 nan 8.370 nan 0.000 0.486 82 E N -0.555 119.651 120.200 0.009 0.000 2.318 82 E HA -0.001 4.349 4.350 0.000 0.000 0.180 82 E C 0.619 177.229 176.600 0.016 0.000 0.931 82 E CA 0.302 56.709 56.400 0.013 0.000 1.396 82 E CB 0.711 30.419 29.700 0.014 0.000 2.229 82 E HN 0.049 nan 8.360 nan 0.000 0.855 83 V N 0.416 120.339 119.914 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 63.666 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 1.875 124.701 122.820 0.010 0.000 1.865 84 A HA -0.111 4.209 4.320 0.000 0.000 0.217 84 A C 0.578 178.162 177.584 -0.001 0.000 1.191 84 A CA 2.430 54.470 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 0.568 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 -0.029 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 0.460 177.094 176.600 0.055 0.000 1.047 86 K CA 1.267 57.557 56.287 0.006 0.000 0.935 86 K CB -0.739 31.748 32.500 -0.022 0.000 0.728 86 K HN 0.202 nan 8.250 nan 0.000 0.452 87 Y N -1.581 118.588 120.300 -0.218 0.000 2.885 87 Y HA 0.346 4.896 4.550 0.000 0.000 0.258 87 Y C -0.445 175.370 175.900 -0.142 0.000 0.926 87 Y CA -0.570 57.379 58.100 -0.252 0.000 1.121 87 Y CB 0.876 39.064 38.460 -0.454 0.000 1.213 87 Y HN 0.051 nan 8.280 nan 0.000 0.648 88 A N 0.877 123.641 122.820 -0.093 0.000 2.840 88 A HA 0.192 4.512 4.320 0.000 0.000 0.269 88 A C 1.018 178.524 177.584 -0.129 0.000 1.439 88 A CA 0.554 52.541 52.037 -0.083 0.000 1.083 88 A CB -0.536 18.434 19.000 -0.050 0.000 1.019 88 A HN 0.797 nan 8.150 nan 0.000 0.607 89 E N -1.831 118.234 120.200 -0.226 0.000 2.653 89 E HA 0.254 4.604 4.350 0.000 0.000 0.218 89 E C 0.298 176.747 176.600 -0.251 0.000 0.911 89 E CA -0.444 55.821 56.400 -0.225 0.000 1.355 89 E CB 0.177 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 -0.325 0.000 2.483 90 R HA 0.406 4.746 4.340 0.000 0.000 0.303 90 R C -2.358 173.916 176.300 -0.044 0.000 0.987 90 R CA -2.226 53.749 56.100 -0.208 0.000 0.881 90 R CB 1.073 31.179 30.300 -0.322 0.000 1.177 90 R HN -0.116 nan 8.270 nan 0.000 0.451 91 P HA -0.076 nan 4.420 nan 0.000 0.207 91 P C -0.276 177.067 177.300 0.072 0.000 0.926 91 P CA 1.187 64.302 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 -2.665 106.185 108.800 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 -0.735 174.246 174.900 0.136 0.000 1.214 92 G CA -0.311 44.851 45.100 0.104 0.000 0.947 92 G HN 0.541 nan 8.290 nan 0.000 0.478 93 G N 0.228 109.125 108.800 0.162 0.000 2.949 93 G HA2 0.084 4.044 3.960 0.000 0.000 0.658 93 G HA3 0.084 4.044 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 0.165 0.000 1.204 93 G HN 1.227 nan 8.290 nan 0.000 0.524 94 Y N 1.126 121.403 120.300 -0.038 0.000 2.807 94 Y HA 0.453 5.003 4.550 0.000 0.000 0.116 94 Y C 1.389 177.187 175.900 -0.170 0.000 0.916 94 Y CA 0.406 58.376 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 3.933 118.179 114.554 -0.514 0.000 2.933 95 T HA 0.075 4.425 4.350 0.000 0.000 0.306 95 T C -0.427 174.119 174.700 -0.257 0.000 1.045 95 T CA 0.119 61.908 62.100 -0.518 0.000 1.143 95 T CB 0.189 68.868 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 0.290 4.630 4.340 0.000 0.000 0.210 96 R C -0.429 175.813 176.300 -0.098 0.000 1.598 96 R CA -0.253 55.765 56.100 -0.137 0.000 1.427 96 R CB -0.896 29.330 30.300 -0.123 0.000 1.339 96 R HN 0.440 nan 8.270 nan 0.000 0.720 97 I N 1.945 122.467 120.570 -0.079 0.000 2.588 97 I HA 0.105 4.275 4.170 0.000 0.000 0.283 97 I C 0.442 176.533 176.117 -0.042 0.000 1.119 97 I CA 0.538 61.804 61.300 -0.056 0.000 1.419 97 I CB 0.237 38.211 38.000 -0.043 0.000 1.394 97 I HN 0.333 nan 8.210 nan 0.000 0.562 98 L N 4.440 125.640 121.223 -0.037 0.000 2.770 98 L HA 0.460 4.800 4.340 0.000 0.000 0.242 98 L C 0.134 176.988 176.870 -0.025 0.000 0.939 98 L CA -0.858 53.965 54.840 -0.029 0.000 1.240 98 L CB 0.194 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 -0.998 119.488 120.500 -0.022 0.000 2.542 99 R HA 0.665 5.005 4.340 0.000 0.000 0.227 99 R C 0.056 176.343 176.300 -0.022 0.000 1.257 99 R CA 0.240 56.328 56.100 -0.020 0.000 1.053 99 R CB 0.017 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 -3.314 116.589 119.914 -0.019 0.000 3.210 100 V HA 0.299 4.419 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 0.895 32.706 31.823 -0.021 0.000 0.941 100 V HN 0.918 nan 8.190 nan 0.000 0.358 101 G N 0.224 109.016 108.800 -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 0.360 175.253 174.900 -0.011 0.000 0.989 101 G CA 0.780 45.873 45.100 -0.012 0.000 0.871 101 G HN 1.436 nan 8.290 nan 0.000 0.591 102 T N -1.216 113.331 114.554 -0.012 0.000 0.542 102 T HA -0.322 4.028 4.350 0.000 0.000 0.774 102 T C 1.417 176.111 174.700 -0.011 0.000 0.992 102 T CA 1.658 63.751 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 0.735 nan 8.240 nan 0.000 0.398 103 R N 0.735 121.229 120.500 -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 0.796 56.890 56.100 -0.010 0.000 1.016 103 R CB -0.097 30.197 30.300 -0.010 0.000 0.918 103 R HN 0.686 nan 8.270 nan 0.000 0.473 104 R N -0.915 119.580 120.500 -0.008 0.000 2.288 104 R HA -0.206 4.134 4.340 0.000 0.000 0.345 104 R C 0.149 176.445 176.300 -0.007 0.000 1.094 104 R CA 0.238 56.334 56.100 -0.007 0.000 0.897 104 R CB -1.532 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 1.031 109.828 108.800 -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 -0.495 174.401 174.900 -0.006 0.000 2.429 105 G CA 0.067 45.164 45.100 -0.006 0.000 1.467 105 G HN 0.651 nan 8.290 nan 0.000 0.454 106 D N 0.976 121.372 120.400 -0.007 0.000 2.496 106 D HA 0.580 5.220 4.640 0.000 0.000 0.283 106 D C 0.667 176.962 176.300 -0.008 0.000 1.214 106 D CA 0.126 54.122 54.000 -0.007 0.000 1.089 106 D CB 0.326 41.121 40.800 -0.008 0.000 1.141 106 D HN 1.228 nan 8.370 nan 0.000 0.580 107 G N -1.265 107.530 108.800 -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 -0.543 44.552 45.100 -0.009 0.000 1.070 107 G HN 0.459 nan 8.290 nan 0.000 0.535 108 V N 2.400 122.307 119.914 -0.011 0.000 2.624 108 V HA 0.644 4.764 4.120 0.000 0.000 0.294 108 V C -0.320 175.766 176.094 -0.013 0.000 1.077 108 V CA -0.343 61.950 62.300 -0.012 0.000 0.905 108 V CB 1.624 33.439 31.823 -0.013 0.000 1.025 108 V HN 0.582 nan 8.190 nan 0.000 0.440 109 T N 6.884 121.429 114.554 -0.014 0.000 2.881 109 T HA 0.603 4.953 4.350 0.000 0.000 0.278 109 T C 0.278 174.967 174.700 -0.018 0.000 0.982 109 T CA -0.398 61.693 62.100 -0.015 0.000 0.989 109 T CB 1.676 70.535 68.868 -0.015 0.000 1.058 109 T HN 0.721 nan 8.240 nan 0.000 0.529 110 M N 0.602 120.190 119.600 -0.020 0.000 2.783 110 M HA 0.478 4.958 4.480 0.000 0.000 0.443 110 M C 0.607 176.892 176.300 -0.026 0.000 1.265 110 M CA 0.111 55.397 55.300 -0.022 0.000 0.844 110 M CB -0.001 32.585 32.600 -0.022 0.000 1.596 110 M HN 0.963 nan 8.290 nan 0.000 0.546 111 A N 0.916 123.720 122.820 -0.026 0.000 5.813 111 A HA -0.203 4.117 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 1.800 53.819 52.037 -0.031 0.000 0.717 111 A CB -1.087 17.892 19.000 -0.035 0.000 1.222 111 A HN 0.972 nan 8.150 nan 0.000 0.377 112 L N -4.724 116.476 121.223 -0.039 0.000 2.126 112 L HA 0.601 4.941 4.340 0.000 0.000 0.236 112 L C 0.456 177.298 176.870 -0.047 0.000 1.151 112 L CA 1.385 56.201 54.840 -0.039 0.000 1.286 112 L CB -1.628 40.408 42.059 -0.038 0.000 2.572 112 L HN 1.893 nan 8.230 nan 0.000 0.535 113 I N 1.730 122.263 120.570 -0.062 0.000 8.706 113 I HA -0.105 4.065 4.170 0.000 0.000 0.126 113 I C 0.185 176.254 176.117 -0.080 0.000 1.859 113 I CA 1.559 62.811 61.300 -0.080 0.000 2.041 113 I CB -0.611 37.352 38.000 -0.061 0.000 3.877 113 I HN 0.790 nan 8.210 nan 0.000 0.170 114 E N 4.395 124.525 120.200 -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 -0.758 55.584 56.400 -0.097 0.000 0.896 114 E CB 1.746 31.400 29.700 -0.078 0.000 1.811 114 E HN 0.698 nan 8.360 nan 0.000 0.472 115 L N -1.477 119.687 121.223 -0.099 0.000 2.582 115 L HA 0.759 5.099 4.340 0.000 0.000 0.257 115 L C -0.563 176.291 176.870 -0.026 0.000 0.974 115 L CA -1.113 53.674 54.840 -0.088 0.000 0.851 115 L CB 1.387 43.472 42.059 0.043 0.000 1.424 115 L HN 0.531 nan 8.230 nan 0.000 0.412 116 V N 0.000 119.916 119.914 0.003 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 31.845 31.823 0.036 0.000 1.184 116 V HN 0.000 nan 8.190 nan 0.000 0.556