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 3d5d_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 0.000 176.157 176.300 -0.239 0.000 0.893 2 R CA 0.000 56.076 56.100 -0.041 0.000 0.921 2 R CB 0.000 30.316 30.300 0.026 0.000 0.687 3 H N 1.834 120.906 119.070 0.003 0.000 2.218 3 H HA -0.195 4.361 4.556 0.000 0.000 0.330 3 H C -0.277 175.053 175.328 0.004 0.000 0.962 3 H CA 0.775 56.825 56.048 0.004 0.000 1.101 3 H CB -0.809 28.956 29.762 0.004 0.000 1.548 3 H HN 0.337 nan 8.280 nan 0.000 0.372 4 L N 0.228 121.393 121.223 -0.096 0.000 2.857 4 L HA 0.215 4.555 4.340 0.000 0.000 0.249 4 L C 1.516 178.381 176.870 -0.009 0.000 1.172 4 L CA 0.138 54.944 54.840 -0.055 0.000 0.980 4 L CB 0.313 42.322 42.059 -0.082 0.000 1.299 4 L HN -0.005 nan 8.230 nan 0.000 0.535 5 K N -0.371 120.036 120.400 0.012 0.000 2.442 5 K HA -0.032 4.288 4.320 0.000 0.000 0.199 5 K C 1.274 177.887 176.600 0.020 0.000 1.044 5 K CA 0.859 57.157 56.287 0.017 0.000 0.941 5 K CB -0.561 31.956 32.500 0.029 0.000 0.759 5 K HN 0.606 nan 8.250 nan 0.000 0.472 6 S N -0.945 114.772 115.700 0.028 0.000 2.598 6 S HA 0.414 4.884 4.470 0.000 0.000 0.267 6 S C 0.787 175.397 174.600 0.016 0.000 1.189 6 S CA -0.628 57.588 58.200 0.026 0.000 1.010 6 S CB 0.544 63.769 63.200 0.040 0.000 1.084 6 S HN 0.153 nan 8.310 nan 0.000 0.541 7 G N 0.094 108.903 108.800 0.015 0.000 2.338 7 G HA2 0.516 4.476 3.960 0.000 0.000 0.298 7 G HA3 0.516 4.476 3.960 0.000 0.000 0.298 7 G C 0.028 174.935 174.900 0.012 0.000 1.140 7 G CA -0.444 44.661 45.100 0.008 0.000 0.860 7 G HN 1.179 nan 8.290 nan 0.000 0.470 8 R N 0.653 121.160 120.500 0.011 0.000 3.493 8 R HA -0.227 4.113 4.340 0.000 0.000 0.605 8 R C -0.501 175.814 176.300 0.025 0.000 0.241 8 R CA 1.187 57.298 56.100 0.019 0.000 1.865 8 R CB -0.778 29.537 30.300 0.024 0.000 0.883 8 R HN 0.790 nan 8.270 nan 0.000 0.616 9 K N 0.602 121.024 120.400 0.037 0.000 2.575 9 K HA 0.646 4.966 4.320 0.000 0.000 0.279 9 K C -1.878 174.756 176.600 0.056 0.000 0.969 9 K CA -0.892 55.416 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 0.510 121.760 121.223 0.044 0.000 2.582 10 L HA 0.503 4.843 4.340 0.000 0.000 0.257 10 L C -0.454 176.410 176.870 -0.011 0.000 0.974 10 L CA -0.725 54.139 54.840 0.039 0.000 0.851 10 L CB 1.593 43.712 42.059 0.101 0.000 1.424 10 L HN 0.827 nan 8.230 nan 0.000 0.412 11 N N 0.800 119.460 118.700 -0.066 0.000 2.563 11 N HA 0.691 5.431 4.740 0.000 0.000 0.288 11 N C -0.153 175.257 175.510 -0.166 0.000 1.246 11 N CA -0.240 52.751 53.050 -0.099 0.000 0.946 11 N CB 1.699 40.117 38.487 -0.114 0.000 1.213 11 N HN 0.668 nan 8.380 nan 0.000 0.578 12 R N -1.595 118.792 120.500 -0.188 0.000 4.055 12 R HA -0.256 4.084 4.340 0.000 0.000 0.358 12 R C -0.949 175.294 176.300 -0.095 0.000 0.241 12 R CA 1.032 56.965 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 -0.881 118.180 119.070 -0.015 0.000 2.690 13 H HA 0.528 5.084 4.556 0.000 0.000 0.368 13 H C 0.871 176.240 175.328 0.069 0.000 1.150 13 H CA -0.324 55.744 56.048 0.035 0.000 1.174 13 H CB 1.881 31.670 29.762 0.044 0.000 1.684 13 H HN 0.702 nan 8.280 nan 0.000 0.538 14 S N 2.371 118.192 115.700 0.202 0.000 2.369 14 S HA -0.412 4.058 4.470 0.000 0.000 0.299 14 S C 2.141 176.829 174.600 0.146 0.000 1.123 14 S CA 2.999 61.290 58.200 0.151 0.000 1.430 14 S CB -1.749 61.532 63.200 0.135 0.000 1.297 14 S HN 1.045 nan 8.310 nan 0.000 0.463 15 S N 2.097 117.924 115.700 0.211 0.000 2.378 15 S HA -0.373 4.097 4.470 0.000 0.000 0.229 15 S C 1.917 176.557 174.600 0.067 0.000 1.052 15 S CA 1.797 60.088 58.200 0.152 0.000 1.084 15 S CB -1.566 61.757 63.200 0.205 0.000 0.950 15 S HN 0.739 nan 8.310 nan 0.000 0.440 16 H N 3.663 122.629 119.070 -0.174 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 -0.213 0.000 1.061 16 H CA 2.576 58.437 56.048 -0.312 0.000 1.226 16 H CB -0.687 28.658 29.762 -0.694 0.000 1.370 16 H HN 0.691 nan 8.280 nan 0.000 0.507 17 R N 0.667 121.169 120.500 0.003 0.000 2.133 17 R HA -0.132 4.208 4.340 0.000 0.000 0.247 17 R C 2.521 178.809 176.300 -0.020 0.000 1.151 17 R CA 1.866 57.911 56.100 -0.091 0.000 0.971 17 R CB -0.750 29.523 30.300 -0.046 0.000 0.866 17 R HN 0.286 nan 8.270 nan 0.000 0.447 18 L N 1.034 122.307 121.223 0.083 0.000 1.961 18 L HA -0.081 4.259 4.340 0.000 0.000 0.210 18 L C 2.552 179.439 176.870 0.029 0.000 1.072 18 L CA 2.343 57.253 54.840 0.116 0.000 0.749 18 L CB -1.391 40.725 42.059 0.095 0.000 0.889 18 L HN 0.444 nan 8.230 nan 0.000 0.432 19 A N -0.124 122.695 122.820 -0.002 0.000 1.986 19 A HA -0.263 4.057 4.320 0.000 0.000 0.220 19 A C 2.182 179.721 177.584 -0.074 0.000 1.171 19 A CA 1.905 53.920 52.037 -0.038 0.000 0.640 19 A CB -0.806 18.151 19.000 -0.072 0.000 0.811 19 A HN 0.543 nan 8.150 nan 0.000 0.451 20 L N -1.117 120.045 121.223 -0.101 0.000 1.955 20 L HA -0.174 4.167 4.340 0.000 0.000 0.213 20 L C 2.287 178.998 176.870 -0.266 0.000 1.072 20 L CA 2.224 56.950 54.840 -0.190 0.000 0.755 20 L CB -1.252 40.631 42.059 -0.294 0.000 0.888 20 L HN 0.482 nan 8.230 nan 0.000 0.432 21 Y N 0.107 120.240 120.300 -0.279 0.000 2.069 21 Y HA -0.323 4.227 4.550 0.000 0.000 0.278 21 Y C 2.801 178.421 175.900 -0.467 0.000 1.175 21 Y CA 2.101 59.882 58.100 -0.531 0.000 1.134 21 Y CB -0.465 37.374 38.460 -1.035 0.000 0.965 21 Y HN 0.188 nan 8.280 nan 0.000 0.498 22 R N -0.019 120.367 120.500 -0.190 0.000 2.096 22 R HA -0.211 4.129 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 1.640 57.730 56.100 -0.017 0.000 0.952 22 R CB -0.487 29.836 30.300 0.037 0.000 0.854 22 R HN 0.413 nan 8.270 nan 0.000 0.436 23 N N 0.884 119.566 118.700 -0.029 0.000 2.084 23 N HA -0.176 4.564 4.740 0.000 0.000 0.190 23 N C 1.775 177.284 175.510 -0.002 0.000 1.030 23 N CA 1.387 54.428 53.050 -0.015 0.000 0.849 23 N CB -0.161 38.304 38.487 -0.037 0.000 1.012 23 N HN 0.383 nan 8.380 nan 0.000 0.423 24 Q N 0.100 119.884 119.800 -0.026 0.000 2.291 24 Q HA 0.025 4.365 4.340 0.000 0.000 0.205 24 Q C 1.911 177.941 176.000 0.050 0.000 0.970 24 Q CA 0.979 56.782 55.803 -0.000 0.000 0.876 24 Q CB 0.016 28.735 28.738 -0.032 0.000 0.935 24 Q HN 0.370 nan 8.270 nan 0.000 0.455 25 A N 1.573 124.436 122.820 0.072 0.000 1.840 25 A HA -0.169 4.151 4.320 0.000 0.000 0.214 25 A C 1.918 179.559 177.584 0.096 0.000 1.198 25 A CA 1.164 53.283 52.037 0.137 0.000 0.608 25 A CB -0.251 18.899 19.000 0.251 0.000 0.839 25 A HN 0.125 nan 8.150 nan 0.000 0.443 26 K N 0.132 120.579 120.400 0.077 0.000 2.015 26 K HA -0.159 4.161 4.320 0.000 0.000 0.216 26 K C 2.402 179.034 176.600 0.054 0.000 1.052 26 K CA 1.888 58.208 56.287 0.054 0.000 0.937 26 K CB -0.349 32.177 32.500 0.043 0.000 0.719 26 K HN 0.456 nan 8.250 nan 0.000 0.446 27 S N 1.555 117.296 115.700 0.069 0.000 2.370 27 S HA -0.147 4.323 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 0.975 59.242 58.200 0.112 0.000 1.011 27 S CB -0.311 62.946 63.200 0.094 0.000 0.852 27 S HN 0.253 nan 8.310 nan 0.000 0.457 28 L N 1.899 123.180 121.223 0.097 0.000 1.989 28 L HA -0.038 4.302 4.340 0.000 0.000 0.211 28 L C 1.882 178.801 176.870 0.081 0.000 1.071 28 L CA 1.888 56.785 54.840 0.095 0.000 0.749 28 L CB -1.044 41.066 42.059 0.085 0.000 0.890 28 L HN 0.355 nan 8.230 nan 0.000 0.431 29 L N -0.674 120.582 121.223 0.055 0.000 2.549 29 L HA -0.137 4.203 4.340 0.000 0.000 0.229 29 L C 2.137 179.004 176.870 -0.006 0.000 1.158 29 L CA 0.651 55.507 54.840 0.026 0.000 0.842 29 L CB -0.682 41.381 42.059 0.007 0.000 0.952 29 L HN 0.299 nan 8.230 nan 0.000 0.452 30 T N -2.595 111.945 114.554 -0.024 0.000 3.010 30 T HA 0.005 4.355 4.350 0.000 0.000 0.252 30 T C 1.592 176.112 174.700 -0.301 0.000 1.047 30 T CA 0.754 62.754 62.100 -0.166 0.000 1.140 30 T CB 0.075 68.823 68.868 -0.200 0.000 0.885 30 T HN 0.371 nan 8.240 nan 0.000 0.464 31 H N -0.959 118.126 119.070 0.026 0.000 3.017 31 H HA 0.321 4.877 4.556 0.000 0.000 0.255 31 H C 2.069 177.417 175.328 0.033 0.000 0.990 31 H CA 0.742 56.805 56.048 0.025 0.000 1.205 31 H CB 0.889 30.663 29.762 0.020 0.000 1.460 31 H HN 0.493 nan 8.280 nan 0.000 0.478 32 G N 1.617 110.503 108.800 0.143 0.000 3.329 32 G HA2 -0.329 3.631 3.960 0.000 0.000 0.220 32 G HA3 -0.329 3.631 3.960 0.000 0.000 0.220 32 G C 0.399 175.361 174.900 0.103 0.000 1.358 32 G CA 0.175 45.342 45.100 0.112 0.000 0.856 32 G HN 0.289 nan 8.290 nan 0.000 0.551 33 R N 1.130 121.690 120.500 0.101 0.000 2.204 33 R HA 0.677 5.018 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 0.724 31.057 30.300 0.054 0.000 1.114 33 R HN 0.334 nan 8.270 nan 0.000 0.473 34 I N 1.856 122.452 120.570 0.042 0.000 2.569 34 I HA 0.361 4.531 4.170 0.000 0.000 0.296 34 I C 0.239 176.362 176.117 0.009 0.000 1.028 34 I CA -0.739 60.574 61.300 0.021 0.000 1.082 34 I CB 2.078 40.100 38.000 0.037 0.000 1.264 34 I HN 0.564 nan 8.210 nan 0.000 0.429 35 T N 1.083 115.632 114.554 -0.008 0.000 2.797 35 T HA 0.754 5.104 4.350 0.000 0.000 0.279 35 T C -0.194 174.498 174.700 -0.014 0.000 0.991 35 T CA -0.560 61.534 62.100 -0.009 0.000 0.979 35 T CB 2.364 71.223 68.868 -0.015 0.000 0.943 35 T HN 0.754 nan 8.240 nan 0.000 0.444 36 T N 0.930 115.477 114.554 -0.011 0.000 2.630 36 T HA 0.643 4.993 4.350 0.000 0.000 0.300 36 T C -0.318 174.372 174.700 -0.017 0.000 1.261 36 T CA -0.017 62.072 62.100 -0.019 0.000 1.060 36 T CB 0.968 69.823 68.868 -0.022 0.000 1.670 36 T HN 1.092 nan 8.240 nan 0.000 0.473 37 T N 0.130 114.670 114.554 -0.024 0.000 2.849 37 T HA 0.446 4.796 4.350 0.000 0.000 0.284 37 T C 1.611 176.303 174.700 -0.013 0.000 1.004 37 T CA -0.090 61.997 62.100 -0.021 0.000 1.021 37 T CB 0.649 69.499 68.868 -0.031 0.000 1.013 37 T HN 0.343 nan 8.240 nan 0.000 0.527 38 V N 2.792 122.700 119.914 -0.009 0.000 2.231 38 V HA -0.101 4.019 4.120 0.000 0.000 0.248 38 V C -0.423 175.672 176.094 0.002 0.000 1.054 38 V CA 2.015 64.314 62.300 -0.002 0.000 1.015 38 V CB -1.720 30.102 31.823 -0.003 0.000 0.638 38 V HN 0.781 nan 8.190 nan 0.000 0.444 39 P HA -0.143 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 1.441 64.543 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 -0.355 120.034 120.400 -0.020 0.000 2.144 40 K HA -0.228 4.092 4.320 0.000 0.000 0.209 40 K C 2.101 178.708 176.600 0.012 0.000 1.047 40 K CA 1.895 58.159 56.287 -0.038 0.000 0.927 40 K CB -0.846 31.609 32.500 -0.074 0.000 0.716 40 K HN 0.093 nan 8.250 nan 0.000 0.454 41 A N 1.776 124.607 122.820 0.018 0.000 1.841 41 A HA -0.199 4.121 4.320 0.000 0.000 0.214 41 A C 1.944 179.565 177.584 0.061 0.000 1.195 41 A CA 1.630 53.689 52.037 0.038 0.000 0.611 41 A CB -0.397 18.618 19.000 0.025 0.000 0.835 41 A HN 0.194 nan 8.150 nan 0.000 0.443 42 K N -0.576 119.855 120.400 0.051 0.000 2.059 42 K HA -0.241 4.079 4.320 0.000 0.000 0.212 42 K C 2.059 178.709 176.600 0.084 0.000 1.050 42 K CA 2.007 58.328 56.287 0.056 0.000 0.927 42 K CB -0.218 32.307 32.500 0.041 0.000 0.714 42 K HN 0.436 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 -0.117 4.234 4.350 0.000 0.000 0.191 43 E C 1.787 178.527 176.600 0.233 0.000 0.987 43 E CA 0.525 57.035 56.400 0.184 0.000 0.799 43 E CB -0.258 29.627 29.700 0.308 0.000 0.752 43 E HN 0.114 nan 8.360 nan 0.000 0.449 44 L N 1.376 122.760 121.223 0.268 0.000 2.081 44 L HA -0.234 4.106 4.340 0.000 0.000 0.212 44 L C 2.302 179.298 176.870 0.208 0.000 1.080 44 L CA 1.863 56.863 54.840 0.266 0.000 0.754 44 L CB -0.560 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 -0.185 120.400 120.500 0.140 0.000 2.097 45 R HA -0.192 4.148 4.340 0.000 0.000 0.236 45 R C 2.189 178.553 176.300 0.108 0.000 1.135 45 R CA 2.142 58.305 56.100 0.105 0.000 0.934 45 R CB -0.856 29.487 30.300 0.073 0.000 0.846 45 R HN 0.430 nan 8.270 nan 0.000 0.431 46 G N 0.117 108.976 108.800 0.098 0.000 2.446 46 G HA2 -0.320 3.640 3.960 0.000 0.000 0.217 46 G HA3 -0.320 3.640 3.960 0.000 0.000 0.217 46 G C 1.358 176.304 174.900 0.077 0.000 1.168 46 G CA 0.745 45.886 45.100 0.068 0.000 0.771 46 G HN 0.437 nan 8.290 nan 0.000 0.551 47 F N 1.046 120.966 119.950 -0.050 0.000 2.069 47 F HA -0.131 4.396 4.527 0.000 0.000 0.298 47 F C 2.791 178.601 175.800 0.016 0.000 1.113 47 F CA 1.707 59.663 58.000 -0.074 0.000 1.214 47 F CB -0.289 38.638 39.000 -0.121 0.000 0.978 47 F HN 0.014 nan 8.300 nan 0.000 0.474 48 V N 0.522 120.575 119.914 0.232 0.000 2.261 48 V HA -0.330 3.790 4.120 0.000 0.000 0.246 48 V C 2.011 178.093 176.094 -0.021 0.000 1.047 48 V CA 2.282 64.653 62.300 0.118 0.000 1.015 48 V CB -0.810 31.087 31.823 0.124 0.000 0.642 48 V HN 0.269 nan 8.190 nan 0.000 0.446 49 D N -0.772 119.632 120.400 0.006 0.000 2.157 49 D HA -0.267 4.373 4.640 0.000 0.000 0.191 49 D C 1.963 178.181 176.300 -0.137 0.000 1.004 49 D CA 2.104 56.090 54.000 -0.022 0.000 0.854 49 D CB -0.453 40.422 40.800 0.125 0.000 0.936 49 D HN 0.749 nan 8.370 nan 0.000 0.446 50 H N 0.220 119.181 119.070 -0.182 0.000 2.289 50 H HA -0.086 4.470 4.556 0.000 0.000 0.296 50 H C 2.088 177.278 175.328 -0.229 0.000 1.091 50 H CA 1.554 57.472 56.048 -0.216 0.000 1.274 50 H CB -0.473 29.116 29.762 -0.288 0.000 1.364 50 H HN 0.114 nan 8.280 nan 0.000 0.490 51 L N -0.098 120.977 121.223 -0.248 0.000 2.079 51 L HA -0.189 4.151 4.340 0.000 0.000 0.210 51 L C 2.340 179.011 176.870 -0.332 0.000 1.081 51 L CA 0.760 55.436 54.840 -0.273 0.000 0.752 51 L CB -0.375 41.594 42.059 -0.151 0.000 0.896 51 L HN 0.420 nan 8.230 nan 0.000 0.433 52 I N -0.725 119.632 120.570 -0.355 0.000 2.163 52 I HA -0.317 3.854 4.170 0.000 0.000 0.240 52 I C 2.602 178.391 176.117 -0.547 0.000 1.081 52 I CA 1.655 62.685 61.300 -0.450 0.000 1.353 52 I CB -1.585 36.087 38.000 -0.547 0.000 1.054 52 I HN 0.409 nan 8.210 nan 0.000 0.407 53 H N 1.327 119.916 119.070 -0.801 0.000 2.387 53 H HA -0.147 4.409 4.556 0.000 0.000 0.299 53 H C 2.316 177.442 175.328 -0.336 0.000 1.090 53 H CA 1.446 57.133 56.048 -0.603 0.000 1.332 53 H CB -0.142 29.354 29.762 -0.442 0.000 1.386 53 H HN 0.258 nan 8.280 nan 0.000 0.516 54 L N 0.361 121.428 121.223 -0.260 0.000 2.131 54 L HA -0.109 4.231 4.340 0.000 0.000 0.210 54 L C 2.621 179.425 176.870 -0.110 0.000 1.092 54 L CA 1.233 55.945 54.840 -0.214 0.000 0.759 54 L CB -0.422 41.408 42.059 -0.382 0.000 0.903 54 L HN 0.325 nan 8.230 nan 0.000 0.435 55 A N -0.601 122.101 122.820 -0.196 0.000 2.016 55 A HA -0.186 4.134 4.320 0.000 0.000 0.217 55 A C 2.152 179.733 177.584 -0.005 0.000 1.162 55 A CA 1.229 53.175 52.037 -0.151 0.000 0.662 55 A CB -0.291 18.354 19.000 -0.592 0.000 0.812 55 A HN 0.347 nan 8.150 nan 0.000 0.450 56 K N 0.426 120.731 120.400 -0.160 0.000 2.286 56 K HA -0.130 4.190 4.320 0.000 0.000 0.203 56 K C 1.572 178.132 176.600 -0.067 0.000 1.045 56 K CA 1.061 57.269 56.287 -0.131 0.000 0.935 56 K CB -0.245 32.083 32.500 -0.287 0.000 0.737 56 K HN 0.528 nan 8.250 nan 0.000 0.460 57 R N -2.071 118.398 120.500 -0.052 0.000 2.244 57 R HA 0.116 4.456 4.340 0.000 0.000 0.111 57 R C 1.113 177.438 176.300 0.042 0.000 0.601 57 R CA 1.119 57.212 56.100 -0.012 0.000 1.800 57 R CB -0.170 30.128 30.300 -0.004 0.000 0.620 57 R HN 0.313 nan 8.270 nan 0.000 0.671 58 G N -0.495 108.299 108.800 -0.010 0.000 3.680 58 G HA2 -0.060 3.900 3.960 0.000 0.000 0.211 58 G HA3 -0.060 3.900 3.960 0.000 0.000 0.211 58 G C -0.940 173.849 174.900 -0.185 0.000 1.509 58 G CA 0.203 45.244 45.100 -0.099 0.000 0.868 58 G HN 0.736 nan 8.290 nan 0.000 0.759 59 D N 2.640 122.984 120.400 -0.093 0.000 2.703 59 D HA -0.081 4.559 4.640 0.000 0.000 0.225 59 D C 2.015 178.250 176.300 -0.109 0.000 1.119 59 D CA 0.426 54.382 54.000 -0.074 0.000 0.845 59 D CB 0.561 41.355 40.800 -0.010 0.000 1.182 59 D HN 0.632 nan 8.370 nan 0.000 0.493 60 L N 0.231 121.392 121.223 -0.104 0.000 2.261 60 L HA -0.191 4.149 4.340 0.000 0.000 0.216 60 L C 2.304 179.146 176.870 -0.046 0.000 1.114 60 L CA 1.082 55.849 54.840 -0.123 0.000 0.777 60 L CB -0.753 41.255 42.059 -0.085 0.000 0.910 60 L HN 0.544 nan 8.230 nan 0.000 0.440 61 H N 1.332 120.361 119.070 -0.068 0.000 2.293 61 H HA -0.159 4.397 4.556 0.000 0.000 0.300 61 H C 2.173 177.494 175.328 -0.012 0.000 1.082 61 H CA 1.933 57.963 56.048 -0.030 0.000 1.308 61 H CB 0.208 29.958 29.762 -0.021 0.000 1.375 61 H HN 0.510 nan 8.280 nan 0.000 0.495 62 A N 1.579 124.429 122.820 0.050 0.000 1.940 62 A HA -0.204 4.116 4.320 0.000 0.000 0.219 62 A C 2.628 180.243 177.584 0.052 0.000 1.176 62 A CA 1.595 53.654 52.037 0.038 0.000 0.631 62 A CB -0.747 18.306 19.000 0.088 0.000 0.814 62 A HN 0.480 nan 8.150 nan 0.000 0.446 63 R N -0.449 120.036 120.500 -0.025 0.000 2.096 63 R HA -0.149 4.191 4.340 0.000 0.000 0.229 63 R C 2.401 178.730 176.300 0.049 0.000 1.134 63 R CA 1.821 57.940 56.100 0.032 0.000 0.917 63 R CB -0.331 29.824 30.300 -0.241 0.000 0.832 63 R HN 0.516 nan 8.270 nan 0.000 0.430 64 R N 0.258 120.729 120.500 -0.047 0.000 2.170 64 R HA -0.180 4.160 4.340 0.000 0.000 0.242 64 R C 2.235 178.489 176.300 -0.076 0.000 1.145 64 R CA 1.152 57.217 56.100 -0.058 0.000 0.984 64 R CB -0.410 29.837 30.300 -0.088 0.000 0.869 64 R HN 0.232 nan 8.270 nan 0.000 0.455 65 L N 0.318 121.466 121.223 -0.125 0.000 2.072 65 L HA -0.083 4.257 4.340 0.000 0.000 0.205 65 L C 1.889 178.755 176.870 -0.006 0.000 1.079 65 L CA 1.500 56.277 54.840 -0.104 0.000 0.752 65 L CB -0.054 41.919 42.059 -0.144 0.000 0.906 65 L HN -0.113 nan 8.230 nan 0.000 0.436 66 V N -0.458 119.478 119.914 0.036 0.000 3.217 66 V HA -0.124 3.996 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 0.473 62.800 62.300 0.046 0.000 1.142 66 V CB -0.469 31.380 31.823 0.042 0.000 0.754 66 V HN 0.299 nan 8.190 nan 0.000 0.484 67 L N -0.037 121.217 121.223 0.052 0.000 2.599 67 L HA 0.104 4.444 4.340 0.000 0.000 0.230 67 L C 2.327 179.220 176.870 0.038 0.000 1.141 67 L CA 1.248 56.115 54.840 0.046 0.000 0.877 67 L CB -0.835 41.246 42.059 0.037 0.000 1.009 67 L HN 0.368 nan 8.230 nan 0.000 0.447 68 R N -0.690 119.833 120.500 0.037 0.000 2.100 68 R HA -0.057 4.283 4.340 0.000 0.000 0.220 68 R C 1.409 177.752 176.300 0.072 0.000 1.091 68 R CA 0.771 56.897 56.100 0.044 0.000 0.986 68 R CB 0.265 30.585 30.300 0.034 0.000 0.888 68 R HN 0.320 nan 8.270 nan 0.000 0.444 69 D N 0.709 121.166 120.400 0.095 0.000 2.278 69 D HA 0.029 4.669 4.640 0.000 0.000 0.228 69 D C 0.632 176.999 176.300 0.113 0.000 1.020 69 D CA 0.680 54.769 54.000 0.148 0.000 0.922 69 D CB -0.219 40.719 40.800 0.231 0.000 1.051 69 D HN -0.010 nan 8.370 nan 0.000 0.452 70 L N 1.671 122.951 121.223 0.096 0.000 2.360 70 L HA 0.164 4.504 4.340 0.000 0.000 0.276 70 L C 1.282 178.183 176.870 0.052 0.000 1.121 70 L CA -0.132 54.748 54.840 0.068 0.000 0.845 70 L CB 0.967 43.056 42.059 0.050 0.000 1.143 70 L HN -0.069 nan 8.230 nan 0.000 0.452 71 Q N 0.873 120.698 119.800 0.043 0.000 2.324 71 Q HA -0.023 4.317 4.340 0.000 0.000 0.207 71 Q C 0.266 176.285 176.000 0.030 0.000 0.928 71 Q CA 0.345 56.169 55.803 0.035 0.000 0.890 71 Q CB 0.333 29.089 28.738 0.029 0.000 1.001 71 Q HN 0.632 nan 8.270 nan 0.000 0.517 72 D N 0.062 120.478 120.400 0.027 0.000 2.402 72 D HA -0.059 4.581 4.640 0.000 0.000 0.268 72 D C 0.812 177.129 176.300 0.028 0.000 1.294 72 D CA 0.110 54.123 54.000 0.022 0.000 0.945 72 D CB 0.959 41.768 40.800 0.016 0.000 1.112 72 D HN -0.013 nan 8.370 nan 0.000 0.517 73 V N 5.122 125.054 119.914 0.030 0.000 2.392 73 V HA -0.250 3.870 4.120 0.000 0.000 0.249 73 V C 2.410 178.528 176.094 0.041 0.000 1.059 73 V CA 1.606 63.930 62.300 0.040 0.000 1.051 73 V CB -0.419 31.423 31.823 0.032 0.000 0.658 73 V HN 0.572 nan 8.190 nan 0.000 0.455 74 K N -0.451 119.965 120.400 0.027 0.000 2.097 74 K HA -0.110 4.210 4.320 0.000 0.000 0.206 74 K C 2.141 178.752 176.600 0.019 0.000 1.049 74 K CA 1.090 57.391 56.287 0.022 0.000 0.933 74 K CB -0.247 32.260 32.500 0.012 0.000 0.717 74 K HN 0.284 nan 8.250 nan 0.000 0.442 75 L N 1.066 122.297 121.223 0.013 0.000 1.988 75 L HA -0.120 4.220 4.340 0.000 0.000 0.207 75 L C 2.315 179.182 176.870 -0.005 0.000 1.071 75 L CA 1.452 56.291 54.840 -0.001 0.000 0.744 75 L CB -0.846 41.211 42.059 -0.003 0.000 0.893 75 L HN 0.047 nan 8.230 nan 0.000 0.433 76 V N 0.525 120.446 119.914 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 2.306 64.611 62.300 0.008 0.000 1.051 76 V CB -0.553 31.325 31.823 0.091 0.000 0.658 76 V HN 0.591 nan 8.190 nan 0.000 0.455 77 R N 0.163 120.735 120.500 0.119 0.000 2.096 77 R HA -0.272 4.068 4.340 0.000 0.000 0.240 77 R C 2.532 178.893 176.300 0.103 0.000 1.139 77 R CA 2.476 58.663 56.100 0.145 0.000 0.952 77 R CB -0.489 29.861 30.300 0.083 0.000 0.854 77 R HN 0.674 nan 8.270 nan 0.000 0.436 78 K N 0.513 120.935 120.400 0.036 0.000 2.097 78 K HA -0.152 4.168 4.320 0.000 0.000 0.206 78 K C 2.154 178.741 176.600 -0.021 0.000 1.049 78 K CA 1.327 57.620 56.287 0.009 0.000 0.933 78 K CB -0.182 32.312 32.500 -0.010 0.000 0.717 78 K HN 0.292 nan 8.250 nan 0.000 0.442 79 L N 0.305 121.469 121.223 -0.099 0.000 2.046 79 L HA -0.135 4.206 4.340 0.000 0.000 0.208 79 L C 1.341 178.057 176.870 -0.257 0.000 1.077 79 L CA 1.268 55.968 54.840 -0.234 0.000 0.747 79 L CB -0.100 41.699 42.059 -0.434 0.000 0.896 79 L HN 0.176 nan 8.230 nan 0.000 0.432 80 F N -0.452 119.492 119.950 -0.009 0.000 2.769 80 F HA -0.008 4.519 4.527 0.000 0.000 0.304 80 F C 1.339 177.134 175.800 -0.009 0.000 1.158 80 F CA 0.177 58.168 58.000 -0.014 0.000 1.398 80 F CB -0.170 38.818 39.000 -0.019 0.000 1.094 80 F HN 0.156 nan 8.300 nan 0.000 0.553 81 D N -1.568 118.899 120.400 0.112 0.000 2.760 81 D HA -0.021 4.619 4.640 0.000 0.000 0.285 81 D C 1.894 178.214 176.300 0.033 0.000 1.178 81 D CA 0.416 54.459 54.000 0.072 0.000 1.031 81 D CB 0.039 40.874 40.800 0.060 0.000 1.544 81 D HN 0.290 nan 8.370 nan 0.000 0.468 82 E N 0.424 120.633 120.200 0.015 0.000 2.207 82 E HA 0.001 4.351 4.350 0.000 0.000 0.197 82 E C 1.929 178.525 176.600 -0.007 0.000 0.914 82 E CA 0.022 56.420 56.400 -0.004 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 2.308 122.886 120.570 0.012 0.000 2.113 83 I HA -0.207 3.963 4.170 0.000 0.000 0.238 83 I C 2.744 178.948 176.117 0.145 0.000 1.070 83 I CA 1.605 62.953 61.300 0.080 0.000 1.332 83 I CB -1.773 36.258 38.000 0.050 0.000 1.044 83 I HN 0.185 nan 8.210 nan 0.000 0.402 84 A N 1.771 124.627 122.820 0.059 0.000 1.851 84 A HA -0.134 4.187 4.320 0.000 0.000 0.216 84 A C 0.332 177.978 177.584 0.104 0.000 1.195 84 A CA 1.951 54.034 52.037 0.077 0.000 0.622 84 A CB -2.155 16.846 19.000 0.002 0.000 0.831 84 A HN 0.301 nan 8.150 nan 0.000 0.444 85 P HA -0.173 nan 4.420 nan 0.000 0.216 85 P C 1.405 178.695 177.300 -0.017 0.000 1.153 85 P CA 1.494 64.610 63.100 0.026 0.000 0.858 85 P CB -0.197 31.509 31.700 0.011 0.000 0.789 86 R N -1.712 118.726 120.500 -0.103 0.000 2.154 86 R HA -0.169 4.171 4.340 0.000 0.000 0.248 86 R C 1.276 177.369 176.300 -0.346 0.000 1.155 86 R CA 1.387 57.315 56.100 -0.287 0.000 0.979 86 R CB -0.685 29.318 30.300 -0.494 0.000 0.869 86 R HN 0.335 nan 8.270 nan 0.000 0.452 87 Y N -0.251 120.095 120.300 0.076 0.000 2.571 87 Y HA 0.198 4.748 4.550 0.000 0.000 0.275 87 Y C 0.414 176.389 175.900 0.125 0.000 1.179 87 Y CA -0.805 57.370 58.100 0.124 0.000 1.242 87 Y CB -0.074 38.550 38.460 0.274 0.000 1.126 87 Y HN -0.177 nan 8.280 nan 0.000 0.524 88 R N 1.705 122.297 120.500 0.154 0.000 2.638 88 R HA -0.071 4.269 4.340 0.000 0.000 0.268 88 R C 0.288 176.647 176.300 0.098 0.000 1.006 88 R CA 0.843 57.010 56.100 0.112 0.000 1.088 88 R CB -0.239 30.093 30.300 0.053 0.000 0.950 88 R HN 0.378 nan 8.270 nan 0.000 0.419 89 D N 1.335 121.789 120.400 0.090 0.000 3.039 89 D HA -0.244 4.396 4.640 0.000 0.000 0.222 89 D C -0.285 176.042 176.300 0.045 0.000 1.179 89 D CA 1.308 55.344 54.000 0.060 0.000 0.880 89 D CB -0.698 40.124 40.800 0.037 0.000 1.115 89 D HN 0.645 nan 8.370 nan 0.000 0.416 90 R N 0.919 121.455 120.500 0.059 0.000 3.472 90 R HA 0.147 4.487 4.340 0.000 0.000 0.322 90 R C -0.149 175.994 176.300 -0.262 0.000 1.330 90 R CA -0.306 55.761 56.100 -0.054 0.000 1.387 90 R CB 0.173 30.482 30.300 0.014 0.000 1.446 90 R HN 0.128 nan 8.270 nan 0.000 0.628 91 Q N 0.685 120.431 119.800 -0.090 0.000 2.269 91 Q HA 0.189 4.530 4.340 0.000 0.000 0.300 91 Q C 0.538 176.407 176.000 -0.219 0.000 1.070 91 Q CA 1.069 56.858 55.803 -0.023 0.000 0.957 91 Q CB 0.739 29.522 28.738 0.074 0.000 1.131 91 Q HN 0.631 nan 8.270 nan 0.000 0.377 92 G N 1.553 110.209 108.800 -0.239 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 0.396 175.026 174.900 -0.450 0.000 1.480 92 G CA -0.350 44.638 45.100 -0.187 0.000 0.915 92 G HN 1.434 nan 8.290 nan 0.000 0.576 93 G N -0.518 108.178 108.800 -0.173 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 0.511 175.257 174.900 -0.257 0.000 0.946 93 G CA 1.295 46.309 45.100 -0.143 0.000 1.317 93 G HN 1.626 nan 8.290 nan 0.000 0.478 94 Y N -0.277 119.941 120.300 -0.137 0.000 2.511 94 Y HA 0.370 4.921 4.550 0.000 0.000 0.279 94 Y C 1.906 177.596 175.900 -0.350 0.000 1.157 94 Y CA 0.923 58.824 58.100 -0.332 0.000 1.300 94 Y CB 0.733 38.952 38.460 -0.401 0.000 1.052 94 Y HN 0.457 nan 8.280 nan 0.000 0.529 95 T N -0.115 114.418 114.554 -0.035 0.000 2.865 95 T HA 0.552 4.903 4.350 0.000 0.000 0.294 95 T C -1.517 173.189 174.700 0.009 0.000 1.119 95 T CA -0.888 61.202 62.100 -0.015 0.000 1.007 95 T CB 1.732 70.607 68.868 0.011 0.000 1.225 95 T HN 0.085 nan 8.240 nan 0.000 0.515 96 R N 1.515 122.030 120.500 0.025 0.000 2.686 96 R HA 0.736 5.076 4.340 0.000 0.000 0.286 96 R C -1.474 174.843 176.300 0.030 0.000 0.969 96 R CA -0.708 55.408 56.100 0.026 0.000 0.898 96 R CB 1.468 31.787 30.300 0.031 0.000 1.183 96 R HN 0.516 nan 8.270 nan 0.000 0.456 97 V N 2.473 122.403 119.914 0.025 0.000 2.448 97 V HA 0.619 4.740 4.120 0.000 0.000 0.295 97 V C -0.657 175.449 176.094 0.019 0.000 1.025 97 V CA -0.852 61.463 62.300 0.025 0.000 0.859 97 V CB 1.444 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 4.096 125.329 121.223 0.018 0.000 2.408 98 L HA 0.599 4.939 4.340 0.000 0.000 0.268 98 L C -0.017 176.859 176.870 0.011 0.000 0.986 98 L CA -0.886 53.963 54.840 0.014 0.000 0.820 98 L CB 2.485 44.553 42.059 0.015 0.000 1.303 98 L HN 0.578 nan 8.230 nan 0.000 0.411 99 K N 3.478 123.883 120.400 0.008 0.000 2.350 99 K HA 0.369 4.689 4.320 0.000 0.000 0.279 99 K C -0.672 175.930 176.600 0.004 0.000 1.027 99 K CA -0.448 55.842 56.287 0.005 0.000 0.969 99 K CB 1.294 33.796 32.500 0.004 0.000 0.954 99 K HN 0.336 nan 8.250 nan 0.000 0.474 100 L N 1.546 122.770 121.223 0.002 0.000 2.344 100 L HA 0.239 4.579 4.340 0.000 0.000 0.272 100 L C 1.279 178.149 176.870 -0.001 0.000 1.035 100 L CA -0.006 54.834 54.840 0.000 0.000 0.807 100 L CB 1.494 43.552 42.059 -0.001 0.000 1.237 100 L HN 0.738 nan 8.230 nan 0.000 0.442 101 A N 2.187 125.006 122.820 -0.001 0.000 2.123 101 A HA 0.025 4.346 4.320 0.000 0.000 0.214 101 A C 0.930 178.512 177.584 -0.003 0.000 1.152 101 A CA 0.256 52.292 52.037 -0.002 0.000 0.728 101 A CB -0.082 18.917 19.000 -0.001 0.000 0.814 101 A HN 0.787 nan 8.150 nan 0.000 0.464 102 E N -0.268 119.930 120.200 -0.004 0.000 2.410 102 E HA 0.296 4.646 4.350 0.000 0.000 0.255 102 E C -0.421 176.175 176.600 -0.006 0.000 1.194 102 E CA 0.002 56.399 56.400 -0.005 0.000 0.955 102 E CB 0.339 30.035 29.700 -0.007 0.000 0.988 102 E HN 0.260 nan 8.360 nan 0.000 0.461 103 R N 1.840 122.335 120.500 -0.007 0.000 2.631 103 R HA 0.167 4.507 4.340 0.000 0.000 0.289 103 R C -0.986 175.309 176.300 -0.009 0.000 1.303 103 R CA -0.774 55.321 56.100 -0.008 0.000 0.989 103 R CB 1.308 31.603 30.300 -0.007 0.000 1.208 103 R HN 0.341 nan 8.270 nan 0.000 0.461 104 R N 2.638 123.131 120.500 -0.011 0.000 2.584 104 R HA -0.119 4.221 4.340 0.000 0.000 0.315 104 R C 0.170 176.464 176.300 -0.011 0.000 0.863 104 R CA 0.574 56.666 56.100 -0.012 0.000 1.139 104 R CB 0.074 30.366 30.300 -0.015 0.000 0.880 104 R HN 0.415 nan 8.270 nan 0.000 0.413 105 R N 3.098 123.592 120.500 -0.010 0.000 2.734 105 R HA 0.089 4.430 4.340 0.000 0.000 0.266 105 R C 0.937 177.231 176.300 -0.009 0.000 1.044 105 R CA 1.333 57.427 56.100 -0.009 0.000 1.128 105 R CB 0.271 30.567 30.300 -0.008 0.000 1.010 105 R HN 0.889 nan 8.270 nan 0.000 0.461 106 G N 2.911 111.705 108.800 -0.009 0.000 2.812 106 G HA2 -0.374 3.586 3.960 0.000 0.000 0.219 106 G HA3 -0.374 3.586 3.960 0.000 0.000 0.219 106 G C 0.408 175.302 174.900 -0.010 0.000 1.275 106 G CA 0.617 45.712 45.100 -0.009 0.000 0.769 106 G HN 0.783 nan 8.290 nan 0.000 0.527 107 D N 0.434 120.827 120.400 -0.011 0.000 2.441 107 D HA 0.410 5.050 4.640 0.000 0.000 0.210 107 D C 1.715 178.008 176.300 -0.013 0.000 1.102 107 D CA 1.071 55.064 54.000 -0.013 0.000 0.840 107 D CB -0.469 40.322 40.800 -0.015 0.000 0.990 107 D HN 1.817 nan 8.370 nan 0.000 0.505 108 G N 0.441 109.234 108.800 -0.011 0.000 2.249 108 G HA2 -0.115 3.845 3.960 0.000 0.000 0.273 108 G HA3 -0.115 3.845 3.960 0.000 0.000 0.273 108 G C 0.469 175.361 174.900 -0.012 0.000 1.036 108 G CA 0.176 45.269 45.100 -0.011 0.000 0.824 108 G HN 0.833 nan 8.290 nan 0.000 0.504 109 A N 0.765 123.577 122.820 -0.014 0.000 2.450 109 A HA 0.649 4.969 4.320 0.000 0.000 0.255 109 A C -1.168 176.408 177.584 -0.013 0.000 1.096 109 A CA -0.890 51.138 52.037 -0.016 0.000 0.778 109 A CB 0.561 19.549 19.000 -0.019 0.000 1.031 109 A HN 0.309 nan 8.150 nan 0.000 0.494 110 P HA 0.249 nan 4.420 nan 0.000 0.277 110 P C -0.381 176.913 177.300 -0.010 0.000 1.354 110 P CA 0.100 63.194 63.100 -0.010 0.000 0.891 110 P CB 0.349 32.043 31.700 -0.009 0.000 1.058 111 L N 2.863 124.081 121.223 -0.009 0.000 2.475 111 L HA 0.614 4.954 4.340 0.000 0.000 0.250 111 L C 1.089 177.956 176.870 -0.005 0.000 1.224 111 L CA -0.130 54.705 54.840 -0.009 0.000 0.821 111 L CB 0.120 42.173 42.059 -0.010 0.000 1.141 111 L HN 0.432 nan 8.230 nan 0.000 0.494 112 A N 0.506 123.324 122.820 -0.003 0.000 2.594 112 A HA 0.807 5.127 4.320 0.000 0.000 0.307 112 A C -1.990 175.597 177.584 0.005 0.000 1.203 112 A CA -0.415 51.623 52.037 0.002 0.000 0.644 112 A CB 1.344 20.347 19.000 0.005 0.000 1.349 112 A HN 0.420 nan 8.150 nan 0.000 0.510 113 L N -0.264 120.966 121.223 0.011 0.000 2.505 113 L HA 0.675 5.015 4.340 0.000 0.000 0.266 113 L C -1.594 175.291 176.870 0.025 0.000 0.954 113 L CA -0.295 54.555 54.840 0.016 0.000 0.852 113 L CB 2.016 44.085 42.059 0.017 0.000 1.282 113 L HN 0.483 nan 8.230 nan 0.000 0.403 114 V N 4.660 124.593 119.914 0.031 0.000 2.270 114 V HA 0.399 4.519 4.120 0.000 0.000 0.263 114 V C 0.149 176.272 176.094 0.048 0.000 1.066 114 V CA -0.439 61.885 62.300 0.041 0.000 0.857 114 V CB 0.744 32.596 31.823 0.048 0.000 1.099 114 V HN 0.798 nan 8.190 nan 0.000 0.476 115 E N 4.082 124.311 120.200 0.047 0.000 2.216 115 E HA 0.427 4.777 4.350 0.000 0.000 0.279 115 E C -0.654 175.987 176.600 0.070 0.000 0.997 115 E CA -0.753 55.681 56.400 0.058 0.000 0.817 115 E CB 1.270 31.001 29.700 0.051 0.000 1.096 115 E HN 0.573 nan 8.360 nan 0.000 0.393 116 L N 5.482 126.764 121.223 0.097 0.000 2.433 116 L HA 0.117 4.458 4.340 0.000 0.000 0.284 116 L C 0.488 177.482 176.870 0.208 0.000 1.120 116 L CA -0.366 54.558 54.840 0.141 0.000 0.879 116 L CB 0.589 42.772 42.059 0.207 0.000 1.232 116 L HN 0.462 nan 8.230 nan 0.000 0.454 117 V N 4.417 124.435 119.914 0.172 0.000 2.975 117 V HA -0.100 4.020 4.120 0.000 0.000 0.300 117 V C 0.190 176.449 176.094 0.276 0.000 1.186 117 V CA 0.934 63.347 62.300 0.188 0.000 1.311 117 V CB 1.219 33.124 31.823 0.137 0.000 0.917 117 V HN 0.974 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 0.047 0.000 0.812 118 E HN 0.000 nan 8.360 nan 0.000 0.440