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 3d5b_1_R DATA FIRST_RESID 2 DATA SEQUENCE RHLKSGRKLN RHSSHRLALY RNQAKSLLTH GRITTTVPKA KELRGFVDHL DATA SEQUENCE IHLAKRGDLH ARRLVLRDLQ DVKLVRKLFD EIAPRYRDRQ GGYTRVLKLA DATA SEQUENCE ERRRGDGAPL ALVELVE 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.168 176.300 -0.221 0.000 0.893 2 R CA 0.000 56.093 56.100 -0.012 0.000 0.921 2 R CB 0.000 30.351 30.300 0.084 0.000 0.687 3 H N 1.548 120.620 119.070 0.003 0.000 2.151 3 H HA -0.182 4.374 4.556 0.000 0.000 0.329 3 H C -0.373 174.958 175.328 0.004 0.000 0.945 3 H CA 0.767 56.818 56.048 0.004 0.000 1.093 3 H CB -0.830 28.934 29.762 0.004 0.000 1.568 3 H HN 0.386 nan 8.280 nan 0.000 0.360 4 L N 0.301 121.463 121.223 -0.101 0.000 2.857 4 L HA 0.218 4.558 4.340 0.000 0.000 0.249 4 L C 1.499 178.362 176.870 -0.010 0.000 1.172 4 L CA 0.126 54.930 54.840 -0.060 0.000 0.980 4 L CB 0.315 42.322 42.059 -0.085 0.000 1.299 4 L HN 0.004 nan 8.230 nan 0.000 0.535 5 K N -0.370 120.037 120.400 0.011 0.000 2.442 5 K HA -0.028 4.292 4.320 0.000 0.000 0.199 5 K C 1.270 177.882 176.600 0.020 0.000 1.044 5 K CA 0.854 57.151 56.287 0.017 0.000 0.941 5 K CB -0.577 31.940 32.500 0.028 0.000 0.759 5 K HN 0.607 nan 8.250 nan 0.000 0.472 6 S N -0.957 114.759 115.700 0.028 0.000 2.598 6 S HA 0.423 4.893 4.470 0.000 0.000 0.267 6 S C 0.785 175.394 174.600 0.016 0.000 1.189 6 S CA -0.629 57.587 58.200 0.026 0.000 1.010 6 S CB 0.557 63.781 63.200 0.040 0.000 1.084 6 S HN 0.152 nan 8.310 nan 0.000 0.541 7 G N 0.096 108.905 108.800 0.014 0.000 2.338 7 G HA2 0.517 4.477 3.960 0.000 0.000 0.298 7 G HA3 0.517 4.477 3.960 0.000 0.000 0.298 7 G C 0.025 174.933 174.900 0.012 0.000 1.140 7 G CA -0.446 44.659 45.100 0.008 0.000 0.860 7 G HN 1.179 nan 8.290 nan 0.000 0.470 8 R N 0.657 121.163 120.500 0.011 0.000 3.493 8 R HA -0.227 4.113 4.340 0.000 0.000 0.605 8 R C -0.502 175.813 176.300 0.024 0.000 0.241 8 R CA 1.188 57.299 56.100 0.019 0.000 1.865 8 R CB -0.776 29.538 30.300 0.024 0.000 0.883 8 R HN 0.789 nan 8.270 nan 0.000 0.616 9 K N 0.601 121.024 120.400 0.037 0.000 2.575 9 K HA 0.646 4.966 4.320 0.000 0.000 0.279 9 K C -1.879 174.755 176.600 0.057 0.000 0.969 9 K CA -0.894 55.415 56.287 0.036 0.000 0.868 9 K CB 1.831 34.341 32.500 0.017 0.000 1.457 9 K HN 0.483 nan 8.250 nan 0.000 0.426 10 L N 0.520 121.770 121.223 0.044 0.000 2.582 10 L HA 0.500 4.840 4.340 0.000 0.000 0.257 10 L C -0.452 176.411 176.870 -0.011 0.000 0.974 10 L CA -0.724 54.139 54.840 0.039 0.000 0.851 10 L CB 1.597 43.716 42.059 0.101 0.000 1.424 10 L HN 0.826 nan 8.230 nan 0.000 0.412 11 N N 0.825 119.485 118.700 -0.066 0.000 2.563 11 N HA 0.689 5.429 4.740 0.000 0.000 0.288 11 N C -0.142 175.268 175.510 -0.167 0.000 1.246 11 N CA -0.239 52.751 53.050 -0.099 0.000 0.946 11 N CB 1.677 40.095 38.487 -0.115 0.000 1.213 11 N HN 0.668 nan 8.380 nan 0.000 0.578 12 R N -1.599 118.788 120.500 -0.188 0.000 4.055 12 R HA -0.256 4.084 4.340 0.000 0.000 0.358 12 R C -0.947 175.295 176.300 -0.096 0.000 0.241 12 R CA 1.040 56.972 56.100 -0.279 0.000 1.167 12 R CB -1.323 28.579 30.300 -0.662 0.000 1.098 12 R HN 0.940 nan 8.270 nan 0.000 0.514 13 H N -0.891 118.171 119.070 -0.014 0.000 2.690 13 H HA 0.526 5.082 4.556 0.000 0.000 0.368 13 H C 0.867 176.236 175.328 0.069 0.000 1.150 13 H CA -0.324 55.746 56.048 0.036 0.000 1.174 13 H CB 1.883 31.672 29.762 0.045 0.000 1.684 13 H HN 0.702 nan 8.280 nan 0.000 0.538 14 S N 2.386 118.208 115.700 0.204 0.000 2.369 14 S HA -0.412 4.058 4.470 0.000 0.000 0.299 14 S C 2.137 176.826 174.600 0.148 0.000 1.123 14 S CA 3.001 61.293 58.200 0.153 0.000 1.430 14 S CB -1.749 61.532 63.200 0.136 0.000 1.297 14 S HN 1.043 nan 8.310 nan 0.000 0.463 15 S N 2.084 117.913 115.700 0.215 0.000 2.378 15 S HA -0.371 4.099 4.470 0.000 0.000 0.229 15 S C 1.916 176.557 174.600 0.069 0.000 1.052 15 S CA 1.786 60.079 58.200 0.154 0.000 1.084 15 S CB -1.561 61.764 63.200 0.208 0.000 0.950 15 S HN 0.737 nan 8.310 nan 0.000 0.440 16 H N 3.660 122.627 119.070 -0.172 0.000 2.274 16 H HA -0.126 4.430 4.556 -0.000 0.000 0.296 16 H C 2.584 177.784 175.328 -0.212 0.000 1.061 16 H CA 2.575 58.435 56.048 -0.313 0.000 1.226 16 H CB -0.680 28.662 29.762 -0.699 0.000 1.370 16 H HN 0.691 nan 8.280 nan 0.000 0.507 17 R N 0.666 121.166 120.500 0.001 0.000 2.133 17 R HA -0.131 4.209 4.340 0.000 0.000 0.247 17 R C 2.523 178.810 176.300 -0.022 0.000 1.151 17 R CA 1.846 57.889 56.100 -0.093 0.000 0.971 17 R CB -0.745 29.527 30.300 -0.047 0.000 0.866 17 R HN 0.284 nan 8.270 nan 0.000 0.447 18 L N 1.057 122.330 121.223 0.084 0.000 1.961 18 L HA -0.084 4.256 4.340 0.000 0.000 0.210 18 L C 2.549 179.437 176.870 0.030 0.000 1.072 18 L CA 2.348 57.258 54.840 0.118 0.000 0.749 18 L CB -1.389 40.728 42.059 0.096 0.000 0.889 18 L HN 0.442 nan 8.230 nan 0.000 0.432 19 A N -0.135 122.684 122.820 -0.001 0.000 1.986 19 A HA -0.263 4.057 4.320 0.000 0.000 0.220 19 A C 2.180 179.720 177.584 -0.073 0.000 1.171 19 A CA 1.905 53.920 52.037 -0.037 0.000 0.640 19 A CB -0.802 18.156 19.000 -0.071 0.000 0.811 19 A HN 0.545 nan 8.150 nan 0.000 0.451 20 L N -1.138 120.024 121.223 -0.100 0.000 1.955 20 L HA -0.168 4.172 4.340 0.000 0.000 0.213 20 L C 2.286 178.997 176.870 -0.265 0.000 1.072 20 L CA 2.204 56.930 54.840 -0.189 0.000 0.755 20 L CB -1.238 40.644 42.059 -0.295 0.000 0.888 20 L HN 0.481 nan 8.230 nan 0.000 0.432 21 Y N 0.112 120.247 120.300 -0.277 0.000 2.081 21 Y HA -0.320 4.230 4.550 -0.000 0.000 0.280 21 Y C 2.798 178.417 175.900 -0.468 0.000 1.163 21 Y CA 2.085 59.869 58.100 -0.527 0.000 1.135 21 Y CB -0.458 37.387 38.460 -1.024 0.000 0.970 21 Y HN 0.186 nan 8.280 nan 0.000 0.498 22 R N -0.009 120.377 120.500 -0.191 0.000 2.096 22 R HA -0.212 4.128 4.340 0.000 0.000 0.240 22 R C 2.009 178.313 176.300 0.007 0.000 1.139 22 R CA 1.649 57.738 56.100 -0.019 0.000 0.952 22 R CB -0.493 29.829 30.300 0.037 0.000 0.854 22 R HN 0.412 nan 8.270 nan 0.000 0.436 23 N N 0.888 119.571 118.700 -0.029 0.000 2.084 23 N HA -0.177 4.563 4.740 0.000 0.000 0.190 23 N C 1.782 177.291 175.510 -0.002 0.000 1.030 23 N CA 1.397 54.438 53.050 -0.015 0.000 0.849 23 N CB -0.170 38.295 38.487 -0.036 0.000 1.012 23 N HN 0.384 nan 8.380 nan 0.000 0.423 24 Q N 0.115 119.899 119.800 -0.026 0.000 2.291 24 Q HA 0.019 4.359 4.340 0.000 0.000 0.205 24 Q C 1.920 177.950 176.000 0.050 0.000 0.970 24 Q CA 0.999 56.802 55.803 0.000 0.000 0.876 24 Q CB 0.008 28.727 28.738 -0.032 0.000 0.935 24 Q HN 0.372 nan 8.270 nan 0.000 0.455 25 A N 1.583 124.445 122.820 0.071 0.000 1.840 25 A HA -0.172 4.148 4.320 0.000 0.000 0.214 25 A C 1.922 179.563 177.584 0.095 0.000 1.198 25 A CA 1.184 53.302 52.037 0.136 0.000 0.608 25 A CB -0.259 18.891 19.000 0.249 0.000 0.839 25 A HN 0.127 nan 8.150 nan 0.000 0.443 26 K N 0.123 120.569 120.400 0.077 0.000 2.015 26 K HA -0.158 4.162 4.320 0.000 0.000 0.216 26 K C 2.405 179.037 176.600 0.054 0.000 1.052 26 K CA 1.882 58.202 56.287 0.054 0.000 0.937 26 K CB -0.344 32.182 32.500 0.043 0.000 0.719 26 K HN 0.457 nan 8.250 nan 0.000 0.446 27 S N 1.558 117.299 115.700 0.068 0.000 2.370 27 S HA -0.146 4.324 4.470 0.000 0.000 0.226 27 S C 1.758 176.437 174.600 0.132 0.000 1.033 27 S CA 0.968 59.236 58.200 0.112 0.000 1.011 27 S CB -0.312 62.945 63.200 0.094 0.000 0.852 27 S HN 0.253 nan 8.310 nan 0.000 0.457 28 L N 1.918 123.199 121.223 0.097 0.000 1.989 28 L HA -0.043 4.297 4.340 0.000 0.000 0.211 28 L C 1.885 178.804 176.870 0.081 0.000 1.071 28 L CA 1.893 56.790 54.840 0.095 0.000 0.749 28 L CB -1.053 41.057 42.059 0.085 0.000 0.890 28 L HN 0.355 nan 8.230 nan 0.000 0.431 29 L N -0.680 120.576 121.223 0.055 0.000 2.549 29 L HA -0.138 4.202 4.340 0.000 0.000 0.229 29 L C 2.144 179.011 176.870 -0.006 0.000 1.158 29 L CA 0.661 55.517 54.840 0.027 0.000 0.842 29 L CB -0.691 41.372 42.059 0.007 0.000 0.952 29 L HN 0.300 nan 8.230 nan 0.000 0.452 30 T N -2.583 111.957 114.554 -0.023 0.000 2.976 30 T HA 0.002 4.352 4.350 0.000 0.000 0.257 30 T C 1.600 176.121 174.700 -0.297 0.000 1.051 30 T CA 0.762 62.764 62.100 -0.164 0.000 1.141 30 T CB 0.070 68.821 68.868 -0.196 0.000 0.881 30 T HN 0.372 nan 8.240 nan 0.000 0.461 31 H N -0.949 118.136 119.070 0.026 0.000 3.017 31 H HA 0.320 4.876 4.556 0.000 0.000 0.255 31 H C 2.071 177.419 175.328 0.033 0.000 0.990 31 H CA 0.745 56.808 56.048 0.025 0.000 1.205 31 H CB 0.879 30.653 29.762 0.020 0.000 1.460 31 H HN 0.495 nan 8.280 nan 0.000 0.478 32 G N 1.610 110.495 108.800 0.142 0.000 3.909 32 G HA2 -0.329 3.631 3.960 0.000 0.000 0.218 32 G HA3 -0.329 3.631 3.960 0.000 0.000 0.218 32 G C 0.397 175.359 174.900 0.103 0.000 1.404 32 G CA 0.172 45.340 45.100 0.112 0.000 0.905 32 G HN 0.289 nan 8.290 nan 0.000 0.589 33 R N 1.134 121.695 120.500 0.101 0.000 2.204 33 R HA 0.676 5.016 4.340 0.000 0.000 0.341 33 R C -0.086 176.245 176.300 0.052 0.000 1.035 33 R CA -0.079 56.062 56.100 0.068 0.000 0.887 33 R CB 0.722 31.054 30.300 0.054 0.000 1.114 33 R HN 0.335 nan 8.270 nan 0.000 0.473 34 I N 1.858 122.453 120.570 0.042 0.000 2.569 34 I HA 0.363 4.533 4.170 0.000 0.000 0.296 34 I C 0.247 176.370 176.117 0.009 0.000 1.028 34 I CA -0.737 60.576 61.300 0.021 0.000 1.082 34 I CB 2.071 40.093 38.000 0.037 0.000 1.264 34 I HN 0.564 nan 8.210 nan 0.000 0.429 35 T N 1.082 115.631 114.554 -0.008 0.000 2.797 35 T HA 0.758 5.108 4.350 0.000 0.000 0.279 35 T C -0.198 174.494 174.700 -0.014 0.000 0.991 35 T CA -0.564 61.531 62.100 -0.009 0.000 0.979 35 T CB 2.380 71.239 68.868 -0.015 0.000 0.943 35 T HN 0.755 nan 8.240 nan 0.000 0.444 36 T N 0.903 115.450 114.554 -0.011 0.000 2.630 36 T HA 0.640 4.990 4.350 0.000 0.000 0.300 36 T C -0.330 174.360 174.700 -0.017 0.000 1.261 36 T CA -0.015 62.074 62.100 -0.019 0.000 1.060 36 T CB 0.964 69.818 68.868 -0.022 0.000 1.670 36 T HN 1.098 nan 8.240 nan 0.000 0.473 37 T N 0.135 114.675 114.554 -0.024 0.000 2.849 37 T HA 0.447 4.797 4.350 0.000 0.000 0.284 37 T C 1.612 176.304 174.700 -0.013 0.000 1.004 37 T CA -0.082 62.005 62.100 -0.021 0.000 1.021 37 T CB 0.650 69.499 68.868 -0.031 0.000 1.013 37 T HN 0.346 nan 8.240 nan 0.000 0.527 38 V N 2.809 122.717 119.914 -0.010 0.000 2.231 38 V HA -0.101 4.019 4.120 0.000 0.000 0.248 38 V C -0.421 175.674 176.094 0.002 0.000 1.054 38 V CA 2.018 64.317 62.300 -0.002 0.000 1.015 38 V CB -1.718 30.103 31.823 -0.003 0.000 0.638 38 V HN 0.781 nan 8.190 nan 0.000 0.444 39 P HA -0.144 nan 4.420 nan 0.000 0.211 39 P C 1.631 178.937 177.300 0.009 0.000 1.179 39 P CA 1.444 64.546 63.100 0.004 0.000 0.910 39 P CB -0.150 31.544 31.700 -0.009 0.000 0.785 40 K N -0.355 120.033 120.400 -0.020 0.000 2.144 40 K HA -0.228 4.092 4.320 0.000 0.000 0.209 40 K C 2.100 178.708 176.600 0.013 0.000 1.047 40 K CA 1.893 58.157 56.287 -0.038 0.000 0.927 40 K CB -0.849 31.607 32.500 -0.074 0.000 0.716 40 K HN 0.093 nan 8.250 nan 0.000 0.454 41 A N 1.787 124.618 122.820 0.018 0.000 1.841 41 A HA -0.202 4.118 4.320 0.000 0.000 0.214 41 A C 1.946 179.566 177.584 0.061 0.000 1.195 41 A CA 1.643 53.703 52.037 0.038 0.000 0.611 41 A CB -0.405 18.610 19.000 0.025 0.000 0.835 41 A HN 0.195 nan 8.150 nan 0.000 0.443 42 K N -0.579 119.851 120.400 0.051 0.000 2.059 42 K HA -0.244 4.076 4.320 0.000 0.000 0.212 42 K C 2.060 178.710 176.600 0.084 0.000 1.050 42 K CA 2.017 58.337 56.287 0.056 0.000 0.927 42 K CB -0.222 32.302 32.500 0.041 0.000 0.714 42 K HN 0.437 nan 8.250 nan 0.000 0.447 43 E N 0.828 121.100 120.200 0.119 0.000 2.047 43 E HA -0.118 4.232 4.350 0.000 0.000 0.191 43 E C 1.788 178.528 176.600 0.232 0.000 0.987 43 E CA 0.533 57.044 56.400 0.185 0.000 0.799 43 E CB -0.263 29.623 29.700 0.310 0.000 0.752 43 E HN 0.116 nan 8.360 nan 0.000 0.449 44 L N 1.374 122.757 121.223 0.268 0.000 2.081 44 L HA -0.235 4.105 4.340 0.000 0.000 0.212 44 L C 2.305 179.300 176.870 0.207 0.000 1.080 44 L CA 1.868 56.868 54.840 0.266 0.000 0.754 44 L CB -0.561 41.596 42.059 0.163 0.000 0.893 44 L HN 0.187 nan 8.230 nan 0.000 0.433 45 R N -0.188 120.396 120.500 0.140 0.000 2.097 45 R HA -0.192 4.148 4.340 0.000 0.000 0.236 45 R C 2.190 178.554 176.300 0.107 0.000 1.135 45 R CA 2.142 58.305 56.100 0.104 0.000 0.934 45 R CB -0.860 29.484 30.300 0.073 0.000 0.846 45 R HN 0.430 nan 8.270 nan 0.000 0.431 46 G N 0.137 108.995 108.800 0.097 0.000 2.446 46 G HA2 -0.323 3.637 3.960 0.000 0.000 0.217 46 G HA3 -0.323 3.637 3.960 0.000 0.000 0.217 46 G C 1.360 176.306 174.900 0.076 0.000 1.168 46 G CA 0.758 45.898 45.100 0.068 0.000 0.771 46 G HN 0.438 nan 8.290 nan 0.000 0.551 47 F N 1.045 120.965 119.950 -0.051 0.000 2.069 47 F HA -0.135 4.392 4.527 -0.000 0.000 0.298 47 F C 2.793 178.602 175.800 0.015 0.000 1.113 47 F CA 1.721 59.676 58.000 -0.075 0.000 1.214 47 F CB -0.290 38.636 39.000 -0.123 0.000 0.978 47 F HN 0.015 nan 8.300 nan 0.000 0.474 48 V N 0.516 120.569 119.914 0.232 0.000 2.261 48 V HA -0.330 3.790 4.120 0.000 0.000 0.246 48 V C 2.012 178.094 176.094 -0.020 0.000 1.047 48 V CA 2.282 64.653 62.300 0.119 0.000 1.015 48 V CB -0.811 31.086 31.823 0.124 0.000 0.642 48 V HN 0.267 nan 8.190 nan 0.000 0.446 49 D N -0.769 119.635 120.400 0.007 0.000 2.157 49 D HA -0.267 4.373 4.640 0.000 0.000 0.191 49 D C 1.963 178.182 176.300 -0.136 0.000 1.004 49 D CA 2.107 56.094 54.000 -0.021 0.000 0.854 49 D CB -0.452 40.422 40.800 0.124 0.000 0.936 49 D HN 0.751 nan 8.370 nan 0.000 0.446 50 H N 0.211 119.172 119.070 -0.182 0.000 2.289 50 H HA -0.083 4.473 4.556 -0.000 0.000 0.296 50 H C 2.088 177.279 175.328 -0.229 0.000 1.091 50 H CA 1.539 57.457 56.048 -0.217 0.000 1.274 50 H CB -0.469 29.121 29.762 -0.287 0.000 1.364 50 H HN 0.114 nan 8.280 nan 0.000 0.490 51 L N -0.094 120.983 121.223 -0.244 0.000 2.079 51 L HA -0.189 4.151 4.340 0.000 0.000 0.210 51 L C 2.332 179.003 176.870 -0.330 0.000 1.081 51 L CA 0.759 55.437 54.840 -0.269 0.000 0.752 51 L CB -0.372 41.598 42.059 -0.149 0.000 0.896 51 L HN 0.421 nan 8.230 nan 0.000 0.433 52 I N -0.741 119.617 120.570 -0.354 0.000 2.163 52 I HA -0.314 3.856 4.170 0.000 0.000 0.240 52 I C 2.600 178.388 176.117 -0.549 0.000 1.081 52 I CA 1.645 62.675 61.300 -0.450 0.000 1.353 52 I CB -1.580 36.092 38.000 -0.546 0.000 1.054 52 I HN 0.407 nan 8.210 nan 0.000 0.407 53 H N 1.323 119.910 119.070 -0.804 0.000 2.387 53 H HA -0.146 4.410 4.556 -0.000 0.000 0.299 53 H C 2.314 177.440 175.328 -0.338 0.000 1.090 53 H CA 1.442 57.127 56.048 -0.605 0.000 1.332 53 H CB -0.139 29.356 29.762 -0.444 0.000 1.386 53 H HN 0.257 nan 8.280 nan 0.000 0.516 54 L N 0.358 121.425 121.223 -0.260 0.000 2.131 54 L HA -0.108 4.232 4.340 0.000 0.000 0.210 54 L C 2.615 179.419 176.870 -0.109 0.000 1.092 54 L CA 1.224 55.936 54.840 -0.214 0.000 0.759 54 L CB -0.419 41.412 42.059 -0.381 0.000 0.903 54 L HN 0.324 nan 8.230 nan 0.000 0.435 55 A N -0.598 122.105 122.820 -0.195 0.000 2.016 55 A HA -0.184 4.136 4.320 0.000 0.000 0.217 55 A C 2.151 179.733 177.584 -0.004 0.000 1.162 55 A CA 1.219 53.167 52.037 -0.149 0.000 0.662 55 A CB -0.288 18.358 19.000 -0.590 0.000 0.812 55 A HN 0.346 nan 8.150 nan 0.000 0.450 56 K N 0.429 120.734 120.400 -0.159 0.000 2.286 56 K HA -0.132 4.188 4.320 0.000 0.000 0.203 56 K C 1.574 178.133 176.600 -0.067 0.000 1.045 56 K CA 1.073 57.281 56.287 -0.132 0.000 0.935 56 K CB -0.246 32.082 32.500 -0.288 0.000 0.737 56 K HN 0.528 nan 8.250 nan 0.000 0.460 57 R N -2.081 118.388 120.500 -0.052 0.000 2.244 57 R HA 0.118 4.458 4.340 0.000 0.000 0.111 57 R C 1.117 177.442 176.300 0.042 0.000 0.601 57 R CA 1.116 57.209 56.100 -0.012 0.000 1.800 57 R CB -0.170 30.128 30.300 -0.003 0.000 0.620 57 R HN 0.313 nan 8.270 nan 0.000 0.671 58 G N -0.494 108.300 108.800 -0.010 0.000 3.680 58 G HA2 -0.059 3.901 3.960 0.000 0.000 0.211 58 G HA3 -0.059 3.901 3.960 0.000 0.000 0.211 58 G C -0.939 173.850 174.900 -0.185 0.000 1.509 58 G CA 0.203 45.244 45.100 -0.098 0.000 0.868 58 G HN 0.735 nan 8.290 nan 0.000 0.759 59 D N 2.624 122.968 120.400 -0.093 0.000 2.703 59 D HA -0.080 4.560 4.640 0.000 0.000 0.225 59 D C 2.017 178.252 176.300 -0.110 0.000 1.119 59 D CA 0.429 54.385 54.000 -0.074 0.000 0.845 59 D CB 0.560 41.354 40.800 -0.010 0.000 1.182 59 D HN 0.631 nan 8.370 nan 0.000 0.493 60 L N 0.204 121.365 121.223 -0.104 0.000 2.261 60 L HA -0.190 4.150 4.340 0.000 0.000 0.216 60 L C 2.312 179.154 176.870 -0.047 0.000 1.114 60 L CA 1.085 55.851 54.840 -0.123 0.000 0.777 60 L CB -0.755 41.253 42.059 -0.085 0.000 0.910 60 L HN 0.544 nan 8.230 nan 0.000 0.440 61 H N 1.336 120.365 119.070 -0.067 0.000 2.293 61 H HA -0.162 4.394 4.556 -0.000 0.000 0.300 61 H C 2.168 177.489 175.328 -0.011 0.000 1.082 61 H CA 1.945 57.975 56.048 -0.030 0.000 1.308 61 H CB 0.211 29.960 29.762 -0.020 0.000 1.375 61 H HN 0.513 nan 8.280 nan 0.000 0.495 62 A N 1.563 124.413 122.820 0.051 0.000 1.940 62 A HA -0.200 4.120 4.320 0.000 0.000 0.219 62 A C 2.630 180.245 177.584 0.053 0.000 1.176 62 A CA 1.568 53.629 52.037 0.040 0.000 0.631 62 A CB -0.739 18.315 19.000 0.089 0.000 0.814 62 A HN 0.476 nan 8.150 nan 0.000 0.446 63 R N -0.436 120.049 120.500 -0.025 0.000 2.088 63 R HA -0.149 4.191 4.340 0.000 0.000 0.232 63 R C 2.396 178.726 176.300 0.049 0.000 1.136 63 R CA 1.823 57.941 56.100 0.031 0.000 0.926 63 R CB -0.329 29.826 30.300 -0.242 0.000 0.837 63 R HN 0.515 nan 8.270 nan 0.000 0.429 64 R N 0.262 120.733 120.500 -0.048 0.000 2.170 64 R HA -0.178 4.162 4.340 0.000 0.000 0.242 64 R C 2.229 178.483 176.300 -0.078 0.000 1.145 64 R CA 1.125 57.190 56.100 -0.059 0.000 0.984 64 R CB -0.403 29.843 30.300 -0.089 0.000 0.869 64 R HN 0.231 nan 8.270 nan 0.000 0.455 65 L N 0.311 121.458 121.223 -0.126 0.000 2.072 65 L HA -0.083 4.257 4.340 0.000 0.000 0.205 65 L C 1.891 178.757 176.870 -0.006 0.000 1.079 65 L CA 1.502 56.279 54.840 -0.105 0.000 0.752 65 L CB -0.061 41.913 42.059 -0.143 0.000 0.906 65 L HN -0.114 nan 8.230 nan 0.000 0.436 66 V N -0.442 119.493 119.914 0.036 0.000 3.217 66 V HA -0.125 3.995 4.120 0.000 0.000 0.264 66 V C 2.129 178.256 176.094 0.055 0.000 1.135 66 V CA 0.477 62.804 62.300 0.046 0.000 1.142 66 V CB -0.470 31.379 31.823 0.043 0.000 0.754 66 V HN 0.300 nan 8.190 nan 0.000 0.484 67 L N -0.041 121.213 121.223 0.052 0.000 2.599 67 L HA 0.105 4.444 4.340 0.000 0.000 0.230 67 L C 2.323 179.216 176.870 0.038 0.000 1.141 67 L CA 1.246 56.113 54.840 0.046 0.000 0.877 67 L CB -0.833 41.248 42.059 0.036 0.000 1.009 67 L HN 0.369 nan 8.230 nan 0.000 0.447 68 R N -0.702 119.820 120.500 0.037 0.000 2.127 68 R HA -0.055 4.285 4.340 0.000 0.000 0.217 68 R C 1.396 177.739 176.300 0.072 0.000 1.074 68 R CA 0.750 56.876 56.100 0.043 0.000 0.991 68 R CB 0.272 30.592 30.300 0.034 0.000 0.895 68 R HN 0.319 nan 8.270 nan 0.000 0.450 69 D N 0.711 121.168 120.400 0.095 0.000 2.278 69 D HA 0.031 4.671 4.640 0.000 0.000 0.228 69 D C 0.631 176.998 176.300 0.113 0.000 1.020 69 D CA 0.673 54.762 54.000 0.148 0.000 0.922 69 D CB -0.217 40.722 40.800 0.231 0.000 1.051 69 D HN -0.011 nan 8.370 nan 0.000 0.452 70 L N 1.674 122.955 121.223 0.096 0.000 2.360 70 L HA 0.164 4.504 4.340 0.000 0.000 0.276 70 L C 1.286 178.187 176.870 0.052 0.000 1.121 70 L CA -0.129 54.752 54.840 0.068 0.000 0.845 70 L CB 0.956 43.044 42.059 0.050 0.000 1.143 70 L HN -0.068 nan 8.230 nan 0.000 0.452 71 Q N 0.878 120.703 119.800 0.043 0.000 2.324 71 Q HA -0.025 4.315 4.340 0.000 0.000 0.207 71 Q C 0.269 176.288 176.000 0.030 0.000 0.928 71 Q CA 0.341 56.165 55.803 0.035 0.000 0.890 71 Q CB 0.334 29.090 28.738 0.029 0.000 1.001 71 Q HN 0.634 nan 8.270 nan 0.000 0.517 72 D N 0.053 120.469 120.400 0.027 0.000 2.402 72 D HA -0.060 4.580 4.640 0.000 0.000 0.268 72 D C 0.808 177.125 176.300 0.028 0.000 1.294 72 D CA 0.111 54.124 54.000 0.023 0.000 0.945 72 D CB 0.964 41.774 40.800 0.016 0.000 1.112 72 D HN -0.012 nan 8.370 nan 0.000 0.517 73 V N 5.118 125.050 119.914 0.030 0.000 2.392 73 V HA -0.248 3.872 4.120 0.000 0.000 0.249 73 V C 2.408 178.527 176.094 0.041 0.000 1.059 73 V CA 1.601 63.924 62.300 0.039 0.000 1.051 73 V CB -0.418 31.424 31.823 0.032 0.000 0.658 73 V HN 0.573 nan 8.190 nan 0.000 0.455 74 K N -0.451 119.966 120.400 0.027 0.000 2.097 74 K HA -0.109 4.211 4.320 0.000 0.000 0.206 74 K C 2.138 178.750 176.600 0.020 0.000 1.049 74 K CA 1.083 57.383 56.287 0.023 0.000 0.933 74 K CB -0.244 32.263 32.500 0.012 0.000 0.717 74 K HN 0.283 nan 8.250 nan 0.000 0.442 75 L N 1.064 122.295 121.223 0.013 0.000 1.988 75 L HA -0.119 4.221 4.340 0.000 0.000 0.207 75 L C 2.314 179.181 176.870 -0.005 0.000 1.071 75 L CA 1.451 56.291 54.840 -0.001 0.000 0.744 75 L CB -0.850 41.208 42.059 -0.003 0.000 0.893 75 L HN 0.047 nan 8.230 nan 0.000 0.433 76 V N 0.530 120.451 119.914 0.013 0.000 2.392 76 V HA -0.321 3.799 4.120 0.000 0.000 0.249 76 V C 2.816 178.957 176.094 0.078 0.000 1.059 76 V CA 2.307 64.612 62.300 0.008 0.000 1.051 76 V CB -0.554 31.324 31.823 0.091 0.000 0.658 76 V HN 0.592 nan 8.190 nan 0.000 0.455 77 R N 0.170 120.741 120.500 0.119 0.000 2.096 77 R HA -0.273 4.067 4.340 0.000 0.000 0.240 77 R C 2.533 178.895 176.300 0.104 0.000 1.139 77 R CA 2.479 58.667 56.100 0.146 0.000 0.952 77 R CB -0.491 29.858 30.300 0.083 0.000 0.854 77 R HN 0.675 nan 8.270 nan 0.000 0.436 78 K N 0.512 120.934 120.400 0.037 0.000 2.097 78 K HA -0.152 4.168 4.320 0.000 0.000 0.206 78 K C 2.154 178.742 176.600 -0.021 0.000 1.049 78 K CA 1.324 57.617 56.287 0.010 0.000 0.933 78 K CB -0.180 32.315 32.500 -0.009 0.000 0.717 78 K HN 0.293 nan 8.250 nan 0.000 0.442 79 L N 0.299 121.464 121.223 -0.098 0.000 2.046 79 L HA -0.133 4.207 4.340 0.000 0.000 0.208 79 L C 1.344 178.061 176.870 -0.254 0.000 1.077 79 L CA 1.267 55.967 54.840 -0.234 0.000 0.747 79 L CB -0.099 41.700 42.059 -0.434 0.000 0.896 79 L HN 0.175 nan 8.230 nan 0.000 0.432 80 F N -0.445 119.500 119.950 -0.009 0.000 2.769 80 F HA -0.009 4.518 4.527 0.000 0.000 0.304 80 F C 1.335 177.129 175.800 -0.009 0.000 1.158 80 F CA 0.179 58.170 58.000 -0.014 0.000 1.398 80 F CB -0.170 38.819 39.000 -0.019 0.000 1.094 80 F HN 0.157 nan 8.300 nan 0.000 0.553 81 D N -1.575 118.892 120.400 0.112 0.000 2.760 81 D HA -0.021 4.619 4.640 0.000 0.000 0.285 81 D C 1.893 178.213 176.300 0.033 0.000 1.178 81 D CA 0.415 54.458 54.000 0.072 0.000 1.031 81 D CB 0.036 40.873 40.800 0.060 0.000 1.544 81 D HN 0.289 nan 8.370 nan 0.000 0.468 82 E N 0.426 120.635 120.200 0.016 0.000 2.207 82 E HA 0.001 4.351 4.350 0.000 0.000 0.197 82 E C 1.930 178.526 176.600 -0.006 0.000 0.914 82 E CA 0.022 56.421 56.400 -0.003 0.000 0.914 82 E CB 0.455 30.151 29.700 -0.007 0.000 0.893 82 E HN -0.120 nan 8.360 nan 0.000 0.479 83 I N 2.307 122.885 120.570 0.013 0.000 2.113 83 I HA -0.208 3.962 4.170 0.000 0.000 0.238 83 I C 2.744 178.950 176.117 0.147 0.000 1.070 83 I CA 1.606 62.955 61.300 0.082 0.000 1.332 83 I CB -1.771 36.260 38.000 0.051 0.000 1.044 83 I HN 0.184 nan 8.210 nan 0.000 0.402 84 A N 1.774 124.631 122.820 0.060 0.000 1.851 84 A HA -0.134 4.186 4.320 0.000 0.000 0.216 84 A C 0.329 177.977 177.584 0.106 0.000 1.195 84 A CA 1.958 54.042 52.037 0.078 0.000 0.622 84 A CB -2.156 16.846 19.000 0.004 0.000 0.831 84 A HN 0.301 nan 8.150 nan 0.000 0.444 85 P HA -0.172 nan 4.420 nan 0.000 0.216 85 P C 1.404 178.694 177.300 -0.016 0.000 1.153 85 P CA 1.490 64.606 63.100 0.026 0.000 0.858 85 P CB -0.196 31.510 31.700 0.011 0.000 0.789 86 R N -1.720 118.719 120.500 -0.102 0.000 2.139 86 R HA -0.167 4.173 4.340 0.000 0.000 0.243 86 R C 1.263 177.355 176.300 -0.347 0.000 1.145 86 R CA 1.375 57.303 56.100 -0.288 0.000 0.976 86 R CB -0.676 29.327 30.300 -0.496 0.000 0.866 86 R HN 0.335 nan 8.270 nan 0.000 0.449 87 Y N -0.263 120.083 120.300 0.076 0.000 2.571 87 Y HA 0.200 4.750 4.550 -0.000 0.000 0.275 87 Y C 0.407 176.382 175.900 0.125 0.000 1.179 87 Y CA -0.811 57.364 58.100 0.124 0.000 1.242 87 Y CB -0.070 38.554 38.460 0.273 0.000 1.126 87 Y HN -0.180 nan 8.280 nan 0.000 0.524 88 R N 1.715 122.308 120.500 0.154 0.000 2.638 88 R HA -0.072 4.268 4.340 0.000 0.000 0.268 88 R C 0.285 176.644 176.300 0.098 0.000 1.006 88 R CA 0.849 57.016 56.100 0.112 0.000 1.088 88 R CB -0.245 30.087 30.300 0.053 0.000 0.950 88 R HN 0.379 nan 8.270 nan 0.000 0.419 89 D N 1.342 121.796 120.400 0.090 0.000 3.039 89 D HA -0.244 4.396 4.640 0.000 0.000 0.222 89 D C -0.286 176.040 176.300 0.045 0.000 1.179 89 D CA 1.307 55.343 54.000 0.060 0.000 0.880 89 D CB -0.699 40.123 40.800 0.037 0.000 1.115 89 D HN 0.645 nan 8.370 nan 0.000 0.416 90 R N 0.925 121.461 120.500 0.060 0.000 3.472 90 R HA 0.148 4.488 4.340 0.000 0.000 0.322 90 R C -0.150 175.993 176.300 -0.262 0.000 1.330 90 R CA -0.303 55.764 56.100 -0.054 0.000 1.387 90 R CB 0.172 30.480 30.300 0.014 0.000 1.446 90 R HN 0.128 nan 8.270 nan 0.000 0.628 91 Q N 0.696 120.441 119.800 -0.091 0.000 2.263 91 Q HA 0.194 4.534 4.340 0.000 0.000 0.289 91 Q C 0.533 176.404 176.000 -0.216 0.000 1.061 91 Q CA 1.051 56.840 55.803 -0.023 0.000 0.927 91 Q CB 0.764 29.546 28.738 0.074 0.000 1.154 91 Q HN 0.633 nan 8.270 nan 0.000 0.378 92 G N 1.555 110.212 108.800 -0.237 0.000 2.785 92 G HA2 0.030 3.990 3.960 0.000 0.000 0.685 92 G HA3 0.030 3.990 3.960 0.000 0.000 0.685 92 G C 0.393 175.025 174.900 -0.447 0.000 1.480 92 G CA -0.354 44.635 45.100 -0.185 0.000 0.915 92 G HN 1.428 nan 8.290 nan 0.000 0.576 93 G N -0.521 108.176 108.800 -0.172 0.000 2.352 93 G HA2 -0.072 3.888 3.960 0.000 0.000 0.283 93 G HA3 -0.072 3.888 3.960 0.000 0.000 0.283 93 G C 0.513 175.260 174.900 -0.255 0.000 0.946 93 G CA 1.297 46.312 45.100 -0.142 0.000 1.317 93 G HN 1.626 nan 8.290 nan 0.000 0.478 94 Y N -0.278 119.940 120.300 -0.136 0.000 2.511 94 Y HA 0.370 4.920 4.550 0.000 0.000 0.279 94 Y C 1.908 177.599 175.900 -0.349 0.000 1.157 94 Y CA 0.927 58.829 58.100 -0.330 0.000 1.300 94 Y CB 0.731 38.952 38.460 -0.399 0.000 1.052 94 Y HN 0.458 nan 8.280 nan 0.000 0.529 95 T N -0.134 114.399 114.554 -0.035 0.000 2.865 95 T HA 0.553 4.903 4.350 0.000 0.000 0.294 95 T C -1.522 173.184 174.700 0.009 0.000 1.119 95 T CA -0.889 61.202 62.100 -0.015 0.000 1.007 95 T CB 1.736 70.611 68.868 0.011 0.000 1.225 95 T HN 0.083 nan 8.240 nan 0.000 0.515 96 R N 1.496 122.011 120.500 0.025 0.000 2.686 96 R HA 0.735 5.075 4.340 0.000 0.000 0.286 96 R C -1.478 174.840 176.300 0.030 0.000 0.969 96 R CA -0.707 55.408 56.100 0.026 0.000 0.898 96 R CB 1.472 31.791 30.300 0.031 0.000 1.183 96 R HN 0.516 nan 8.270 nan 0.000 0.456 97 V N 2.473 122.402 119.914 0.025 0.000 2.448 97 V HA 0.619 4.739 4.120 0.000 0.000 0.295 97 V C -0.655 175.451 176.094 0.019 0.000 1.025 97 V CA -0.852 61.462 62.300 0.025 0.000 0.859 97 V CB 1.445 33.283 31.823 0.026 0.000 0.988 97 V HN 0.622 nan 8.190 nan 0.000 0.431 98 L N 4.102 125.336 121.223 0.018 0.000 2.408 98 L HA 0.599 4.939 4.340 0.000 0.000 0.268 98 L C -0.015 176.861 176.870 0.011 0.000 0.986 98 L CA -0.885 53.964 54.840 0.014 0.000 0.820 98 L CB 2.484 44.552 42.059 0.015 0.000 1.303 98 L HN 0.579 nan 8.230 nan 0.000 0.411 99 K N 3.495 123.900 120.400 0.008 0.000 2.350 99 K HA 0.369 4.689 4.320 0.000 0.000 0.279 99 K C -0.676 175.926 176.600 0.004 0.000 1.027 99 K CA -0.448 55.842 56.287 0.005 0.000 0.969 99 K CB 1.295 33.797 32.500 0.004 0.000 0.954 99 K HN 0.336 nan 8.250 nan 0.000 0.474 100 L N 1.560 122.784 121.223 0.002 0.000 2.344 100 L HA 0.237 4.577 4.340 0.000 0.000 0.272 100 L C 1.283 178.152 176.870 -0.001 0.000 1.035 100 L CA -0.006 54.834 54.840 0.000 0.000 0.807 100 L CB 1.495 43.554 42.059 -0.001 0.000 1.237 100 L HN 0.739 nan 8.230 nan 0.000 0.442 101 A N 2.221 125.040 122.820 -0.001 0.000 2.123 101 A HA 0.022 4.342 4.320 0.000 0.000 0.214 101 A C 0.932 178.514 177.584 -0.003 0.000 1.152 101 A CA 0.271 52.307 52.037 -0.002 0.000 0.728 101 A CB -0.086 18.913 19.000 -0.001 0.000 0.814 101 A HN 0.788 nan 8.150 nan 0.000 0.464 102 E N -0.280 119.918 120.200 -0.004 0.000 2.410 102 E HA 0.298 4.648 4.350 0.000 0.000 0.255 102 E C -0.419 176.177 176.600 -0.007 0.000 1.194 102 E CA -0.004 56.393 56.400 -0.006 0.000 0.955 102 E CB 0.340 30.036 29.700 -0.007 0.000 0.988 102 E HN 0.261 nan 8.360 nan 0.000 0.461 103 R N 1.832 122.328 120.500 -0.007 0.000 2.631 103 R HA 0.168 4.508 4.340 0.000 0.000 0.289 103 R C -0.986 175.309 176.300 -0.010 0.000 1.303 103 R CA -0.777 55.318 56.100 -0.008 0.000 0.989 103 R CB 1.318 31.613 30.300 -0.007 0.000 1.208 103 R HN 0.341 nan 8.270 nan 0.000 0.461 104 R N 2.640 123.133 120.500 -0.011 0.000 2.584 104 R HA -0.116 4.224 4.340 0.000 0.000 0.315 104 R C 0.169 176.462 176.300 -0.011 0.000 0.863 104 R CA 0.564 56.656 56.100 -0.012 0.000 1.139 104 R CB 0.079 30.370 30.300 -0.015 0.000 0.880 104 R HN 0.415 nan 8.270 nan 0.000 0.413 105 R N 3.097 123.591 120.500 -0.010 0.000 2.756 105 R HA 0.086 4.426 4.340 0.000 0.000 0.264 105 R C 0.932 177.226 176.300 -0.009 0.000 1.026 105 R CA 1.346 57.440 56.100 -0.009 0.000 1.121 105 R CB 0.265 30.561 30.300 -0.008 0.000 0.999 105 R HN 0.891 nan 8.270 nan 0.000 0.449 106 G N 2.915 111.710 108.800 -0.009 0.000 2.579 106 G HA2 -0.373 3.587 3.960 0.000 0.000 0.222 106 G HA3 -0.373 3.587 3.960 0.000 0.000 0.222 106 G C 0.403 175.297 174.900 -0.010 0.000 1.201 106 G CA 0.615 45.710 45.100 -0.009 0.000 0.710 106 G HN 0.783 nan 8.290 nan 0.000 0.516 107 D N 0.411 120.805 120.400 -0.011 0.000 2.441 107 D HA 0.411 5.051 4.640 0.000 0.000 0.210 107 D C 1.708 178.000 176.300 -0.013 0.000 1.102 107 D CA 1.063 55.056 54.000 -0.013 0.000 0.840 107 D CB -0.466 40.324 40.800 -0.015 0.000 0.990 107 D HN 1.814 nan 8.370 nan 0.000 0.505 108 G N 0.450 109.243 108.800 -0.011 0.000 2.273 108 G HA2 -0.113 3.847 3.960 0.000 0.000 0.280 108 G HA3 -0.113 3.847 3.960 0.000 0.000 0.280 108 G C 0.467 175.360 174.900 -0.012 0.000 1.047 108 G CA 0.174 45.268 45.100 -0.011 0.000 0.869 108 G HN 0.832 nan 8.290 nan 0.000 0.502 109 A N 0.763 123.575 122.820 -0.014 0.000 2.450 109 A HA 0.652 4.972 4.320 0.000 0.000 0.255 109 A C -1.179 176.397 177.584 -0.013 0.000 1.096 109 A CA -0.908 51.120 52.037 -0.016 0.000 0.778 109 A CB 0.571 19.560 19.000 -0.019 0.000 1.031 109 A HN 0.307 nan 8.150 nan 0.000 0.494 110 P HA 0.252 nan 4.420 nan 0.000 0.277 110 P C -0.384 176.910 177.300 -0.010 0.000 1.354 110 P CA 0.095 63.189 63.100 -0.010 0.000 0.891 110 P CB 0.361 32.055 31.700 -0.009 0.000 1.058 111 L N 2.867 124.084 121.223 -0.009 0.000 2.475 111 L HA 0.617 4.957 4.340 0.000 0.000 0.250 111 L C 1.084 177.951 176.870 -0.005 0.000 1.224 111 L CA -0.131 54.703 54.840 -0.009 0.000 0.821 111 L CB 0.127 42.180 42.059 -0.010 0.000 1.141 111 L HN 0.433 nan 8.230 nan 0.000 0.494 112 A N 0.516 123.334 122.820 -0.003 0.000 2.594 112 A HA 0.806 5.126 4.320 0.000 0.000 0.307 112 A C -1.994 175.593 177.584 0.005 0.000 1.203 112 A CA -0.417 51.621 52.037 0.002 0.000 0.644 112 A CB 1.349 20.352 19.000 0.005 0.000 1.349 112 A HN 0.418 nan 8.150 nan 0.000 0.510 113 L N -0.244 120.986 121.223 0.011 0.000 2.505 113 L HA 0.677 5.017 4.340 0.000 0.000 0.266 113 L C -1.585 175.300 176.870 0.025 0.000 0.954 113 L CA -0.301 54.549 54.840 0.016 0.000 0.852 113 L CB 2.015 44.084 42.059 0.017 0.000 1.282 113 L HN 0.483 nan 8.230 nan 0.000 0.403 114 V N 4.674 124.607 119.914 0.031 0.000 2.270 114 V HA 0.400 4.520 4.120 0.000 0.000 0.263 114 V C 0.144 176.267 176.094 0.048 0.000 1.066 114 V CA -0.444 61.881 62.300 0.041 0.000 0.857 114 V CB 0.751 32.603 31.823 0.048 0.000 1.099 114 V HN 0.798 nan 8.190 nan 0.000 0.476 115 E N 4.085 124.313 120.200 0.047 0.000 2.216 115 E HA 0.431 4.781 4.350 0.000 0.000 0.279 115 E C -0.668 175.974 176.600 0.070 0.000 0.997 115 E CA -0.757 55.678 56.400 0.058 0.000 0.817 115 E CB 1.283 31.014 29.700 0.052 0.000 1.096 115 E HN 0.572 nan 8.360 nan 0.000 0.393 116 L N 5.460 126.741 121.223 0.097 0.000 2.433 116 L HA 0.121 4.461 4.340 0.000 0.000 0.284 116 L C 0.484 177.478 176.870 0.208 0.000 1.120 116 L CA -0.374 54.550 54.840 0.141 0.000 0.879 116 L CB 0.612 42.796 42.059 0.207 0.000 1.232 116 L HN 0.461 nan 8.230 nan 0.000 0.454 117 V N 4.429 124.447 119.914 0.172 0.000 2.975 117 V HA -0.096 4.024 4.120 0.000 0.000 0.300 117 V C 0.185 176.445 176.094 0.277 0.000 1.186 117 V CA 0.925 63.338 62.300 0.188 0.000 1.311 117 V CB 1.225 33.130 31.823 0.137 0.000 0.917 117 V HN 0.973 nan 8.190 nan 0.000 0.512 118 E N 0.000 120.286 120.200 0.143 0.000 2.725 118 E HA 0.000 4.350 4.350 0.000 0.000 0.291 118 E CA 0.000 56.447 56.400 0.079 0.000 0.976 118 E CB 0.000 29.728 29.700 0.046 0.000 0.812 118 E HN 0.000 nan 8.360 nan 0.000 0.440