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 1vou_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 -0.381 174.567 174.900 0.079 0.000 1.337 4 G CA 0.439 45.597 45.100 0.096 0.000 1.030 4 G HN 0.987 nan 8.290 nan 0.000 0.534 5 K N -3.121 117.303 120.400 0.039 0.000 1.636 5 K HA 0.661 4.981 4.320 0.000 0.000 0.293 5 K C 1.212 177.819 176.600 0.012 0.000 0.829 5 K CA 1.037 57.336 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 1.853 nan 8.250 nan 0.000 1.074 6 A N 0.375 123.205 122.820 0.017 0.000 1.344 6 A HA 0.169 4.489 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 2.873 54.918 52.037 0.013 0.000 1.096 6 A CB -2.361 16.647 19.000 0.014 0.000 1.468 6 A HN 2.351 nan 8.150 nan 0.000 0.722 7 G N -3.411 105.392 108.800 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 -0.403 174.500 174.900 0.004 0.000 1.324 7 G CA 0.301 45.403 45.100 0.002 0.000 0.984 7 G HN 2.199 nan 8.290 nan 0.000 0.586 8 R N -0.487 120.015 120.500 0.005 0.000 1.884 8 R HA -0.085 4.255 4.340 0.000 0.000 0.377 8 R C 0.374 176.676 176.300 0.003 0.000 1.211 8 R CA 1.619 57.724 56.100 0.008 0.000 1.026 8 R CB -1.060 29.249 30.300 0.014 0.000 3.052 8 R HN 0.845 nan 8.270 nan 0.000 0.489 9 K N 0.899 121.299 120.400 -0.001 0.000 1.884 9 K HA 0.815 5.135 4.320 0.000 0.000 0.250 9 K C -0.902 175.696 176.600 -0.003 0.000 1.009 9 K CA -1.090 55.194 56.287 -0.005 0.000 0.925 9 K CB 0.915 33.407 32.500 -0.013 0.000 1.839 9 K HN 0.137 nan 8.250 nan 0.000 0.735 10 L N 1.129 122.348 121.223 -0.007 0.000 2.795 10 L HA 0.265 4.605 4.340 0.000 0.000 0.260 10 L C -0.712 176.152 176.870 -0.010 0.000 0.935 10 L CA -0.150 54.686 54.840 -0.007 0.000 0.985 10 L CB 1.679 43.737 42.059 -0.002 0.000 1.433 10 L HN 0.633 nan 8.230 nan 0.000 0.447 11 N N 1.995 120.688 118.700 -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 38.952 38.487 -0.014 0.000 1.172 11 N HN 0.632 nan 8.380 nan 0.000 0.444 12 R N 2.135 122.628 120.500 -0.013 0.000 2.694 12 R HA 0.101 4.441 4.340 0.000 0.000 0.268 12 R C -0.350 175.943 176.300 -0.012 0.000 1.061 12 R CA -0.029 56.062 56.100 -0.014 0.000 1.133 12 R CB -0.553 29.736 30.300 -0.018 0.000 1.020 12 R HN 0.229 nan 8.270 nan 0.000 0.475 13 N N 1.146 119.839 118.700 -0.011 0.000 2.028 13 N HA -0.182 4.558 4.740 0.000 0.000 0.277 13 N C -0.269 175.237 175.510 -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 -0.062 115.636 115.700 -0.004 0.000 2.671 14 S HA 0.022 4.492 4.470 0.000 0.000 0.220 14 S C 0.970 175.570 174.600 0.001 0.000 0.951 14 S CA -0.119 58.081 58.200 -0.001 0.000 0.932 14 S CB 0.124 63.324 63.200 0.000 0.000 0.777 14 S HN 0.603 nan 8.310 nan 0.000 0.508 15 S N 0.263 115.962 115.700 -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 0.075 58.274 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 0.380 nan 8.310 nan 0.000 0.638 16 A N 1.044 123.860 122.820 -0.007 0.000 2.415 16 A HA 0.472 4.792 4.320 0.000 0.000 0.248 16 A C 1.390 178.965 177.584 -0.015 0.000 1.299 16 A CA -0.237 51.791 52.037 -0.014 0.000 0.899 16 A CB -0.060 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 -0.817 119.682 120.500 -0.001 0.000 2.546 17 R HA 0.283 4.623 4.340 0.000 0.000 0.320 17 R C 0.115 176.434 176.300 0.032 0.000 1.021 17 R CA 0.414 56.521 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 0.354 nan 8.270 nan 0.000 0.557 18 V N -1.161 118.765 119.914 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 0.392 62.716 62.300 0.040 0.000 3.303 18 V CB 0.481 32.333 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 -0.625 176.942 177.584 -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 19.979 19.000 -0.011 0.000 1.430 19 A HN 0.831 nan 8.150 nan 0.000 0.493 20 L N 0.776 121.973 121.223 -0.043 0.000 1.350 20 L HA 0.362 4.702 4.340 0.000 0.000 0.067 20 L C 1.781 178.608 176.870 -0.071 0.000 1.551 20 L CA 0.794 55.603 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 -0.021 4.299 4.320 0.000 0.000 0.210 21 A C 1.467 178.984 177.584 -0.112 0.000 1.174 21 A CA 0.847 52.793 52.037 -0.151 0.000 0.750 21 A CB -0.690 18.138 19.000 -0.288 0.000 0.780 21 A HN 0.462 nan 8.150 nan 0.000 0.478 22 R N -0.864 119.596 120.500 -0.068 0.000 2.449 22 R HA 0.377 4.717 4.340 0.000 0.000 0.262 22 R C 0.451 176.755 176.300 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 0.012 0.000 1.206 22 R HN 0.419 nan 8.270 nan 0.000 0.538 23 A N -0.244 122.568 122.820 -0.014 0.000 2.423 23 A HA 0.002 4.322 4.320 0.000 0.000 0.210 23 A C 0.549 178.121 177.584 -0.020 0.000 2.187 23 A CA -0.438 51.596 52.037 -0.005 0.000 1.488 23 A CB 0.089 19.090 19.000 0.001 0.000 0.837 23 A HN 0.200 nan 8.150 nan 0.000 0.547 24 Q N -0.971 118.808 119.800 -0.036 0.000 2.258 24 Q HA 0.355 4.695 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 0.965 56.742 55.803 -0.043 0.000 0.841 24 Q CB 0.127 28.831 28.738 -0.055 0.000 1.177 24 Q HN 0.800 nan 8.270 nan 0.000 0.441 25 A N 1.219 123.994 122.820 -0.074 0.000 2.278 25 A HA 0.094 4.414 4.320 0.000 0.000 0.212 25 A C 1.522 179.075 177.584 -0.052 0.000 1.213 25 A CA 1.111 53.102 52.037 -0.076 0.000 0.840 25 A CB -0.468 18.453 19.000 -0.131 0.000 0.866 25 A HN 0.582 nan 8.150 nan 0.000 0.489 26 T N -2.973 111.558 114.554 -0.038 0.000 3.088 26 T HA 0.258 4.608 4.350 0.000 0.000 0.259 26 T C 1.226 175.919 174.700 -0.012 0.000 1.122 26 T CA 0.739 62.829 62.100 -0.016 0.000 1.095 26 T CB -0.160 68.705 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 0.657 4.977 4.320 0.000 0.000 0.258 27 A C 1.333 178.910 177.584 -0.013 0.000 1.454 27 A CA -0.237 51.792 52.037 -0.014 0.000 1.146 27 A CB -0.854 18.136 19.000 -0.016 0.000 0.985 27 A HN 0.578 nan 8.150 nan 0.000 0.603 28 L N -1.590 119.628 121.223 -0.008 0.000 3.017 28 L HA 0.200 4.540 4.340 0.000 0.000 0.265 28 L C 1.295 178.169 176.870 0.008 0.000 1.128 28 L CA 0.122 54.961 54.840 -0.002 0.000 0.984 28 L CB 0.108 42.167 42.059 -0.000 0.000 1.464 28 L HN 0.281 nan 8.230 nan 0.000 0.556 29 L N 0.297 121.524 121.223 0.008 0.000 1.961 29 L HA -0.135 4.205 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 1.905 56.752 54.840 0.011 0.000 0.749 29 L CB -1.212 40.850 42.059 0.005 0.000 0.889 29 L HN 0.338 nan 8.230 nan 0.000 0.432 30 R N -1.189 119.312 120.500 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 0.299 56.398 56.100 -0.001 0.000 1.033 30 R CB 0.569 30.867 30.300 -0.005 0.000 0.964 30 R HN 0.445 nan 8.270 nan 0.000 0.489 31 E N -2.073 118.126 120.200 -0.002 0.000 2.949 31 E HA 0.216 4.566 4.350 0.000 0.000 0.182 31 E C 0.552 177.148 176.600 -0.005 0.000 1.154 31 E CA 0.506 56.904 56.400 -0.005 0.000 1.205 31 E CB 0.803 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 1.478 110.274 108.800 -0.008 0.000 2.179 32 G HA2 -0.249 3.711 3.960 0.000 0.000 0.220 32 G HA3 -0.249 3.711 3.960 0.000 0.000 0.220 32 G C 0.418 175.306 174.900 -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 0.738 121.227 120.500 -0.019 0.000 4.779 33 R HA 0.276 4.616 4.340 0.000 0.000 0.217 33 R C 0.581 176.867 176.300 -0.024 0.000 1.934 33 R CA -0.275 55.811 56.100 -0.022 0.000 1.623 33 R CB -0.086 30.203 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 0.424 176.523 176.117 -0.031 0.000 1.124 34 I CA 0.378 61.660 61.300 -0.030 0.000 1.417 34 I CB 0.901 38.881 38.000 -0.033 0.000 1.396 34 I HN 0.348 nan 8.210 nan 0.000 0.571 35 Q N 4.421 124.203 119.800 -0.030 0.000 2.650 35 Q HA 0.385 4.725 4.340 0.000 0.000 0.239 35 Q C -1.249 174.734 176.000 -0.029 0.000 0.893 35 Q CA -0.335 55.450 55.803 -0.028 0.000 0.755 35 Q CB 1.753 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 1.490 116.025 114.554 -0.032 0.000 3.313 36 T HA 0.323 4.673 4.350 0.000 0.000 0.333 36 T C -0.816 173.865 174.700 -0.031 0.000 0.904 36 T CA -0.471 61.610 62.100 -0.033 0.000 1.079 36 T CB 1.166 70.010 68.868 -0.041 0.000 1.017 36 T HN 0.643 nan 8.240 nan 0.000 0.471 37 T N 2.462 117.001 114.554 -0.026 0.000 0.541 37 T HA -0.143 4.207 4.350 0.000 0.000 0.774 37 T C 0.183 174.870 174.700 -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 0.738 nan 8.240 nan 0.000 0.398 38 L N 0.103 121.315 121.223 -0.018 0.000 2.956 38 L HA 0.570 4.910 4.340 0.000 0.000 0.232 38 L C 0.895 177.757 176.870 -0.014 0.000 1.291 38 L CA 0.048 54.878 54.840 -0.016 0.000 1.122 38 L CB -1.317 40.733 42.059 -0.014 0.000 1.461 38 L HN 1.160 nan 8.230 nan 0.000 0.470 39 T N -4.064 110.481 114.554 -0.014 0.000 3.847 39 T HA -0.069 4.281 4.350 0.000 0.000 0.323 39 T C 1.389 176.082 174.700 -0.012 0.000 0.888 39 T CA -0.106 61.987 62.100 -0.012 0.000 1.157 39 T CB 0.394 69.254 68.868 -0.013 0.000 1.070 39 T HN 0.088 nan 8.240 nan 0.000 0.538 40 K N 2.396 122.785 120.400 -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 -0.023 0.000 1.053 40 K CA 2.339 58.611 56.287 -0.025 0.000 0.946 40 K CB -0.972 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 1.327 124.133 122.820 -0.023 0.000 1.917 41 A HA -0.210 4.110 4.320 0.000 0.000 0.219 41 A C 2.089 179.671 177.584 -0.002 0.000 1.182 41 A CA 2.368 54.394 52.037 -0.017 0.000 0.633 41 A CB -0.510 18.477 19.000 -0.021 0.000 0.819 41 A HN 0.423 nan 8.150 nan 0.000 0.448 42 K N -0.249 120.150 120.400 -0.002 0.000 2.360 42 K HA -0.091 4.229 4.320 0.000 0.000 0.201 42 K C 0.510 177.120 176.600 0.016 0.000 1.046 42 K CA 1.480 57.771 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 -0.907 119.302 120.200 0.016 0.000 2.651 43 E HA 0.140 4.490 4.350 0.000 0.000 0.208 43 E C 0.147 176.773 176.600 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 30.240 29.700 0.020 0.000 1.052 43 E HN 0.168 nan 8.360 nan 0.000 0.465 44 L N -0.475 120.769 121.223 0.036 0.000 2.575 44 L HA 0.321 4.661 4.340 0.000 0.000 0.228 44 L C 1.920 178.851 176.870 0.101 0.000 1.075 44 L CA 0.794 55.659 54.840 0.041 0.000 0.867 44 L CB 0.166 42.215 42.059 -0.017 0.000 1.097 44 L HN -0.061 nan 8.230 nan 0.000 0.485 45 R N 1.081 121.628 120.500 0.079 0.000 2.091 45 R HA -0.048 4.292 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 1.430 57.582 56.100 0.087 0.000 0.959 45 R CB -1.414 28.922 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 -2.697 117.261 119.950 0.014 0.000 1.919 47 F HA -0.006 4.521 4.527 0.000 0.000 0.298 47 F C 1.630 177.440 175.800 0.016 0.000 1.024 47 F CA 0.330 58.337 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 0.902 121.022 119.914 0.342 0.000 2.238 48 V HA -0.216 3.904 4.120 0.000 0.000 0.235 48 V C 2.050 178.224 176.094 0.133 0.000 1.037 48 V CA 2.377 64.812 62.300 0.225 0.000 0.991 48 V CB -0.719 31.195 31.823 0.152 0.000 0.638 48 V HN 0.333 nan 8.190 nan 0.000 0.457 49 E N -0.272 119.997 120.200 0.114 0.000 2.265 49 E HA -0.210 4.140 4.350 0.000 0.000 0.196 49 E C 2.097 178.735 176.600 0.064 0.000 0.996 49 E CA 1.080 57.538 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 0.352 120.185 119.800 0.055 0.000 1.891 50 Q HA -0.166 4.174 4.340 0.000 0.000 0.214 50 Q C 0.330 176.315 176.000 -0.025 0.000 0.995 50 Q CA 0.957 56.766 55.803 0.011 0.000 0.866 50 Q CB -0.730 28.003 28.738 -0.008 0.000 0.931 50 Q HN 0.377 nan 8.270 nan 0.000 0.422 51 L N 1.839 123.018 121.223 -0.075 0.000 2.500 51 L HA 0.016 4.356 4.340 0.000 0.000 0.272 51 L C 0.757 177.607 176.870 -0.034 0.000 1.149 51 L CA 0.657 55.442 54.840 -0.092 0.000 0.897 51 L CB 0.483 42.437 42.059 -0.176 0.000 1.178 51 L HN 0.578 nan 8.230 nan 0.000 0.473 52 I N 1.676 122.231 120.570 -0.025 0.000 5.390 52 I HA -0.146 4.024 4.170 0.000 0.000 0.377 52 I C 1.207 177.318 176.117 -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 -0.084 4.266 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 64.334 62.100 -0.013 0.000 1.131 53 T CB -0.474 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 -1.521 113.023 114.554 -0.015 0.000 3.186 54 T HA 0.664 5.014 4.350 0.000 0.000 0.257 54 T C 1.278 175.972 174.700 -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 0.861 123.675 122.820 -0.010 0.000 2.358 55 A HA 0.415 4.735 4.320 0.000 0.000 0.223 55 A C 2.033 179.615 177.584 -0.004 0.000 1.218 55 A CA -0.029 52.004 52.037 -0.006 0.000 0.942 55 A CB -0.096 18.901 19.000 -0.004 0.000 1.005 55 A HN 0.361 nan 8.150 nan 0.000 0.514 56 K N 0.134 120.531 120.400 -0.006 0.000 2.113 56 K HA -0.146 4.174 4.320 0.000 0.000 0.208 56 K C 1.477 178.073 176.600 -0.006 0.000 1.047 56 K CA 1.893 58.176 56.287 -0.008 0.000 0.928 56 K CB -0.193 32.301 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 -0.228 174.673 174.900 0.001 0.000 1.842 57 G CA 0.309 45.408 45.100 -0.001 0.000 0.703 57 G HN 0.463 nan 8.290 nan 0.000 0.731 58 G N -0.491 108.312 108.800 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 -1.102 173.805 174.900 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 0.983 121.394 120.400 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 0.840 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 0.850 177.772 176.870 0.086 0.000 1.433 60 L CA 0.439 55.314 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 -0.155 118.913 119.070 -0.002 0.000 2.524 61 H HA 0.211 4.767 4.556 0.000 0.000 0.282 61 H C 1.475 176.798 175.328 -0.008 0.000 1.016 61 H CA 1.787 57.833 56.048 -0.004 0.000 1.270 61 H CB 0.329 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 -0.160 115.574 115.700 0.057 0.000 2.603 62 S HA 0.098 4.568 4.470 0.000 0.000 0.220 62 S C 0.391 174.971 174.600 -0.033 0.000 0.967 62 S CA 0.238 58.437 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 0.352 120.834 120.500 -0.029 0.000 2.681 63 R HA 0.457 4.797 4.340 0.000 0.000 0.277 63 R C 0.390 176.667 176.300 -0.039 0.000 1.563 63 R CA -0.126 55.958 56.100 -0.026 0.000 1.673 63 R CB 0.561 30.860 30.300 -0.002 0.000 1.258 63 R HN -0.050 nan 8.270 nan 0.000 0.650 64 R N 0.106 120.553 120.500 -0.089 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 0.023 56.067 56.100 -0.093 0.000 1.139 64 R CB -0.078 30.096 30.300 -0.211 0.000 1.304 64 R HN 0.217 nan 8.270 nan 0.000 0.483 65 L N 1.396 122.558 121.223 -0.102 0.000 2.912 65 L HA 0.376 4.716 4.340 0.000 0.000 0.240 65 L C -0.498 176.335 176.870 -0.060 0.000 1.262 65 L CA 0.338 55.142 54.840 -0.061 0.000 1.058 65 L CB 1.079 43.090 42.059 -0.081 0.000 1.383 65 L HN 0.152 nan 8.230 nan 0.000 0.512 66 V N -1.597 118.289 119.914 -0.047 0.000 3.431 66 V HA 0.368 4.488 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 0.822 63.103 62.300 -0.032 0.000 1.101 66 V CB 0.426 32.219 31.823 -0.050 0.000 0.891 66 V HN 0.418 nan 8.190 nan 0.000 0.446 67 A N -0.103 122.720 122.820 0.006 0.000 2.250 67 A HA 0.184 4.504 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 0.279 52.329 52.037 0.022 0.000 0.660 67 A CB -0.356 18.653 19.000 0.014 0.000 1.318 67 A HN 0.431 nan 8.150 nan 0.000 0.527 68 Q N 1.312 121.144 119.800 0.054 0.000 2.431 68 Q HA 0.282 4.622 4.340 0.000 0.000 0.234 68 Q C -0.384 175.660 176.000 0.072 0.000 1.203 68 Q CA 0.796 56.648 55.803 0.082 0.000 0.902 68 Q CB 0.227 29.003 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 -0.152 176.251 176.300 0.172 0.000 0.664 69 D CA -0.039 54.045 54.000 0.140 0.000 1.254 69 D CB -0.093 40.792 40.800 0.140 0.000 1.302 69 D HN 0.395 nan 8.370 nan 0.000 0.400 70 I N 2.282 122.938 120.570 0.145 0.000 2.787 70 I HA 0.126 4.296 4.170 0.000 0.000 0.275 70 I C -0.728 175.457 176.117 0.114 0.000 1.371 70 I CA -0.779 60.592 61.300 0.119 0.000 0.949 70 I CB 0.861 38.932 38.000 0.119 0.000 1.407 70 I HN -0.047 nan 8.210 nan 0.000 0.557 71 H N 4.264 123.349 119.070 0.025 0.000 3.392 71 H HA 0.031 4.587 4.556 0.000 0.000 0.212 71 H C -0.588 174.748 175.328 0.013 0.000 0.853 71 H CA 1.593 57.652 56.048 0.017 0.000 1.357 71 H CB -0.045 29.724 29.762 0.011 0.000 1.549 71 H HN 0.574 nan 8.280 nan 0.000 0.521 72 D N 1.790 122.054 120.400 -0.227 0.000 3.435 72 D HA 0.135 4.775 4.640 0.000 0.000 0.352 72 D C 0.405 176.616 176.300 -0.149 0.000 1.460 72 D CA -0.488 53.387 54.000 -0.208 0.000 0.935 72 D CB 0.485 41.235 40.800 -0.083 0.000 1.468 72 D HN 0.389 nan 8.370 nan 0.000 0.573 73 K N -0.302 120.043 120.400 -0.091 0.000 2.412 73 K HA 0.092 4.412 4.320 0.000 0.000 0.201 73 K C 1.077 177.659 176.600 -0.029 0.000 1.275 73 K CA -0.021 56.231 56.287 -0.058 0.000 0.910 73 K CB 0.085 32.553 32.500 -0.053 0.000 1.346 73 K HN 0.333 nan 8.250 nan 0.000 0.490 74 D N 1.064 121.451 120.400 -0.023 0.000 2.263 74 D HA -0.103 4.537 4.640 0.000 0.000 0.208 74 D C 1.516 177.818 176.300 0.002 0.000 0.971 74 D CA 0.818 54.814 54.000 -0.008 0.000 0.867 74 D CB 0.409 41.207 40.800 -0.004 0.000 0.929 74 D HN 0.065 nan 8.370 nan 0.000 0.492 75 V N 0.562 120.477 119.914 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 1.328 63.639 62.300 0.019 0.000 1.101 75 V CB 0.192 32.032 31.823 0.027 0.000 0.693 75 V HN 0.205 nan 8.190 nan 0.000 0.479 76 V N -1.164 118.753 119.914 0.005 0.000 3.250 76 V HA 0.248 4.368 4.120 0.000 0.000 0.240 76 V C 1.676 177.772 176.094 0.002 0.000 1.275 76 V CA 0.122 62.424 62.300 0.004 0.000 1.206 76 V CB 0.193 32.017 31.823 0.001 0.000 0.976 76 V HN 0.295 nan 8.190 nan 0.000 0.467 77 R N 0.829 121.329 120.500 -0.001 0.000 2.849 77 R HA 0.211 4.551 4.340 0.000 0.000 0.238 77 R C 0.662 176.963 176.300 0.002 0.000 1.403 77 R CA 0.303 56.402 56.100 -0.001 0.000 1.303 77 R CB 0.005 30.302 30.300 -0.006 0.000 1.191 77 R HN 0.401 nan 8.270 nan 0.000 0.533 78 K N -2.297 118.107 120.400 0.006 0.000 2.226 78 K HA 0.008 4.328 4.320 0.000 0.000 0.140 78 K C 1.021 177.629 176.600 0.013 0.000 2.039 78 K CA 0.133 56.425 56.287 0.009 0.000 1.172 78 K CB -0.379 32.127 32.500 0.011 0.000 2.136 78 K HN -0.069 nan 8.250 nan 0.000 0.492 79 V N 0.943 120.865 119.914 0.013 0.000 2.515 79 V HA -0.170 3.950 4.120 0.000 0.000 0.250 79 V C 1.716 177.816 176.094 0.010 0.000 1.058 79 V CA 2.006 64.315 62.300 0.016 0.000 1.064 79 V CB -0.148 31.686 31.823 0.017 0.000 0.675 79 V HN 0.311 nan 8.190 nan 0.000 0.461 80 M N 0.265 119.869 119.600 0.007 0.000 2.062 80 M HA -0.007 4.473 4.480 0.000 0.000 0.259 80 M C 1.100 177.402 176.300 0.003 0.000 1.076 80 M CA 1.853 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 -0.169 120.234 120.400 0.004 0.000 2.755 81 D HA 0.159 4.799 4.640 0.000 0.000 0.257 81 D C 0.724 177.028 176.300 0.006 0.000 1.291 81 D CA 0.171 54.174 54.000 0.004 0.000 0.836 81 D CB 0.371 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 -0.556 119.649 120.200 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 0.708 30.417 29.700 0.014 0.000 2.229 82 E HN 0.050 nan 8.360 nan 0.000 0.855 83 V N 0.419 120.342 119.914 0.015 0.000 2.870 83 V HA 0.231 4.351 4.120 0.000 0.000 0.232 83 V C 2.326 178.427 176.094 0.010 0.000 1.161 83 V CA 1.358 63.669 62.300 0.019 0.000 1.204 83 V CB -0.240 31.600 31.823 0.028 0.000 1.003 83 V HN 0.224 nan 8.190 nan 0.000 0.499 84 A N 1.867 124.693 122.820 0.010 0.000 1.865 84 A HA -0.109 4.211 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 2.422 54.463 52.037 0.006 0.000 0.623 84 A CB -1.970 17.031 19.000 0.002 0.000 0.826 84 A HN 0.569 nan 8.150 nan 0.000 0.444 85 P HA -0.097 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 1.410 64.503 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 -0.340 120.061 120.400 0.002 0.000 2.211 86 K HA -0.149 4.171 4.320 0.000 0.000 0.204 86 K C 0.454 177.088 176.600 0.056 0.000 1.047 86 K CA 1.266 57.556 56.287 0.006 0.000 0.935 86 K CB -0.738 31.749 32.500 -0.022 0.000 0.728 86 K HN 0.201 nan 8.250 nan 0.000 0.452 87 Y N -1.581 118.589 120.300 -0.217 0.000 2.885 87 Y HA 0.346 4.896 4.550 0.000 0.000 0.258 87 Y C -0.446 175.369 175.900 -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 -0.453 0.000 1.213 87 Y HN 0.051 nan 8.280 nan 0.000 0.648 88 A N 0.878 123.643 122.820 -0.093 0.000 2.840 88 A HA 0.191 4.511 4.320 0.000 0.000 0.269 88 A C 1.019 178.525 177.584 -0.129 0.000 1.439 88 A CA 0.558 52.546 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 0.798 nan 8.150 nan 0.000 0.607 89 E N -1.834 118.230 120.200 -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 -0.445 55.820 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 1.556 121.861 120.500 -0.326 0.000 2.483 90 R HA 0.406 4.746 4.340 0.000 0.000 0.303 90 R C -2.358 173.915 176.300 -0.044 0.000 0.987 90 R CA -2.225 53.750 56.100 -0.209 0.000 0.881 90 R CB 1.071 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 -0.078 nan 4.420 nan 0.000 0.207 91 P C -0.277 177.066 177.300 0.072 0.000 0.926 91 P CA 1.190 64.305 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 -2.673 106.176 108.800 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 -0.312 44.851 45.100 0.105 0.000 0.947 92 G HN 0.543 nan 8.290 nan 0.000 0.478 93 G N 0.222 109.119 108.800 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 -0.808 174.242 174.900 0.250 0.000 1.194 93 G CA 0.206 45.406 45.100 0.166 0.000 1.204 93 G HN 1.231 nan 8.290 nan 0.000 0.524 94 Y N 1.121 121.398 120.300 -0.038 0.000 2.709 94 Y HA 0.451 5.001 4.550 0.000 0.000 0.108 94 Y C 1.386 177.184 175.900 -0.170 0.000 0.934 94 Y CA 0.408 58.378 58.100 -0.218 0.000 1.857 94 Y CB 0.235 38.434 38.460 -0.434 0.000 1.187 94 Y HN 0.541 nan 8.280 nan 0.000 0.218 95 T N 3.935 118.182 114.554 -0.512 0.000 2.933 95 T HA 0.077 4.427 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 0.110 61.899 62.100 -0.518 0.000 1.143 95 T CB 0.197 68.877 68.868 -0.314 0.000 1.003 95 T HN 0.190 nan 8.240 nan 0.000 0.540 96 R N 2.647 123.003 120.500 -0.240 0.000 3.701 96 R HA 0.289 4.629 4.340 0.000 0.000 0.210 96 R C -0.430 175.812 176.300 -0.098 0.000 1.598 96 R CA -0.252 55.766 56.100 -0.137 0.000 1.427 96 R CB -0.906 29.320 30.300 -0.123 0.000 1.339 96 R HN 0.439 nan 8.270 nan 0.000 0.720 97 I N 1.943 122.466 120.570 -0.079 0.000 2.588 97 I HA 0.104 4.274 4.170 0.000 0.000 0.283 97 I C 0.441 176.533 176.117 -0.042 0.000 1.119 97 I CA 0.539 61.805 61.300 -0.056 0.000 1.419 97 I CB 0.234 38.208 38.000 -0.043 0.000 1.394 97 I HN 0.333 nan 8.210 nan 0.000 0.562 98 L N 4.452 125.653 121.223 -0.037 0.000 2.770 98 L HA 0.462 4.802 4.340 0.000 0.000 0.242 98 L C 0.136 176.991 176.870 -0.025 0.000 0.939 98 L CA -0.860 53.963 54.840 -0.029 0.000 1.240 98 L CB 0.196 42.237 42.059 -0.029 0.000 1.604 98 L HN 0.359 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 0.054 176.341 176.300 -0.022 0.000 1.257 99 R CA 0.239 56.327 56.100 -0.020 0.000 1.053 99 R CB 0.021 30.311 30.300 -0.016 0.000 1.463 99 R HN 0.313 nan 8.270 nan 0.000 0.550 100 V N -3.303 116.600 119.914 -0.019 0.000 3.210 100 V HA 0.298 4.418 4.120 0.000 0.000 0.251 100 V C -0.051 176.033 176.094 -0.016 0.000 1.795 100 V CA 0.882 63.170 62.300 -0.019 0.000 0.999 100 V CB 0.894 32.705 31.823 -0.021 0.000 0.941 100 V HN 0.919 nan 8.190 nan 0.000 0.358 101 G N 0.223 109.014 108.800 -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 0.361 175.255 174.900 -0.011 0.000 0.989 101 G CA 0.781 45.873 45.100 -0.012 0.000 0.871 101 G HN 1.439 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 1.659 63.752 62.100 -0.011 0.000 4.077 102 T CB -0.118 68.744 68.868 -0.010 0.000 2.303 102 T HN 0.735 nan 8.240 nan 0.000 0.398 103 R N 0.734 121.228 120.500 -0.010 0.000 2.275 103 R HA 0.171 4.511 4.340 0.000 0.000 0.199 103 R C 0.549 176.844 176.300 -0.009 0.000 0.989 103 R CA 0.802 56.896 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 0.686 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 0.150 176.446 176.300 -0.007 0.000 1.094 104 R CA 0.237 56.333 56.100 -0.007 0.000 0.897 104 R CB -1.535 28.761 30.300 -0.007 0.000 2.636 104 R HN 0.659 nan 8.270 nan 0.000 0.491 105 G N 1.025 109.822 108.800 -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 -0.496 174.400 174.900 -0.006 0.000 2.429 105 G CA 0.066 45.162 45.100 -0.006 0.000 1.467 105 G HN 0.650 nan 8.290 nan 0.000 0.454 106 D N 0.977 121.373 120.400 -0.007 0.000 2.496 106 D HA 0.580 5.220 4.640 0.000 0.000 0.283 106 D C 0.665 176.960 176.300 -0.008 0.000 1.214 106 D CA 0.126 54.122 54.000 -0.007 0.000 1.089 106 D CB 0.327 41.122 40.800 -0.008 0.000 1.141 106 D HN 1.227 nan 8.370 nan 0.000 0.580 107 G N -1.270 107.526 108.800 -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 -1.559 173.335 174.900 -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 2.409 122.317 119.914 -0.011 0.000 2.624 108 V HA 0.644 4.764 4.120 0.000 0.000 0.294 108 V C -0.321 175.765 176.094 -0.013 0.000 1.077 108 V CA -0.343 61.950 62.300 -0.012 0.000 0.905 108 V CB 1.623 33.438 31.823 -0.013 0.000 1.025 108 V HN 0.584 nan 8.190 nan 0.000 0.440 109 T N 6.887 121.432 114.554 -0.014 0.000 2.902 109 T HA 0.601 4.952 4.350 0.000 0.000 0.280 109 T C 0.278 174.968 174.700 -0.018 0.000 0.992 109 T CA -0.397 61.694 62.100 -0.015 0.000 1.015 109 T CB 1.678 70.537 68.868 -0.015 0.000 1.044 109 T HN 0.720 nan 8.240 nan 0.000 0.520 110 M N 0.616 120.204 119.600 -0.020 0.000 2.783 110 M HA 0.478 4.958 4.480 0.000 0.000 0.443 110 M C 0.609 176.893 176.300 -0.026 0.000 1.265 110 M CA 0.111 55.398 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 0.909 123.713 122.820 -0.026 0.000 5.813 111 A HA -0.203 4.117 4.320 0.000 0.000 0.291 111 A C 0.514 178.078 177.584 -0.033 0.000 1.970 111 A CA 1.795 53.813 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 0.970 nan 8.150 nan 0.000 0.377 112 L N -4.722 116.478 121.223 -0.039 0.000 2.126 112 L HA 0.602 4.942 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 1.386 56.203 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 1.896 nan 8.230 nan 0.000 0.535 113 I N 1.725 122.258 120.570 -0.062 0.000 8.706 113 I HA -0.102 4.068 4.170 0.000 0.000 0.126 113 I C 0.180 176.249 176.117 -0.079 0.000 1.859 113 I CA 1.559 62.811 61.300 -0.080 0.000 2.041 113 I CB -0.614 37.349 38.000 -0.061 0.000 3.877 113 I HN 0.791 nan 8.210 nan 0.000 0.170 114 E N 4.392 124.523 120.200 -0.116 0.000 2.269 114 E HA 0.899 5.249 4.350 0.000 0.000 0.243 114 E C -1.687 174.825 176.600 -0.147 0.000 1.114 114 E CA -0.758 55.584 56.400 -0.097 0.000 0.896 114 E CB 1.744 31.398 29.700 -0.078 0.000 1.811 114 E HN 0.699 nan 8.360 nan 0.000 0.472 115 L N -1.473 119.691 121.223 -0.099 0.000 2.582 115 L HA 0.761 5.101 4.340 0.000 0.000 0.257 115 L C -0.559 176.296 176.870 -0.027 0.000 0.974 115 L CA -1.113 53.674 54.840 -0.089 0.000 0.851 115 L CB 1.390 43.474 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