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 2wrl_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 0.000 176.061 176.300 -0.399 0.000 0.893 2 R CA 0.000 55.920 56.100 -0.299 0.000 0.921 2 R CB 0.000 30.221 30.300 -0.132 0.000 0.687 3 H N 3.067 122.137 119.070 0.001 0.000 2.834 3 H HA 0.509 5.065 4.556 0.000 0.000 0.369 3 H C 0.552 175.881 175.328 0.001 0.000 1.174 3 H CA -0.686 55.363 56.048 0.001 0.000 1.165 3 H CB 2.063 31.826 29.762 0.002 0.000 1.820 3 H HN 0.547 nan 8.280 nan 0.000 0.558 4 L N 0.722 122.035 121.223 0.150 0.000 4.126 4 L HA -0.216 4.124 4.340 0.000 0.000 0.410 4 L C 0.677 177.577 176.870 0.050 0.000 0.804 4 L CA 0.618 55.502 54.840 0.074 0.000 2.157 4 L CB -0.945 41.150 42.059 0.059 0.000 1.460 4 L HN 0.513 nan 8.230 nan 0.000 0.573 5 K N 1.281 121.712 120.400 0.053 0.000 2.520 5 K HA 0.050 4.370 4.320 0.000 0.000 0.197 5 K C 1.315 177.931 176.600 0.026 0.000 1.043 5 K CA 0.993 57.299 56.287 0.031 0.000 0.944 5 K CB -0.193 32.323 32.500 0.026 0.000 0.770 5 K HN 0.839 nan 8.250 nan 0.000 0.480 6 S N -2.192 113.527 115.700 0.031 0.000 2.801 6 S HA 0.827 5.297 4.470 0.000 0.000 0.312 6 S C 0.463 175.073 174.600 0.017 0.000 1.112 6 S CA -0.525 57.687 58.200 0.021 0.000 0.943 6 S CB 1.928 65.140 63.200 0.020 0.000 1.269 6 S HN 0.115 nan 8.310 nan 0.000 0.558 7 G N -1.290 107.515 108.800 0.010 0.000 2.921 7 G HA2 0.676 4.636 3.960 0.000 0.000 0.291 7 G HA3 0.676 4.636 3.960 0.000 0.000 0.291 7 G C -1.631 173.272 174.900 0.004 0.000 1.370 7 G CA -1.042 44.062 45.100 0.008 0.000 0.847 7 G HN 0.765 nan 8.290 nan 0.000 0.532 8 R N -0.549 119.954 120.500 0.006 0.000 1.880 8 R HA -0.061 4.279 4.340 0.000 0.000 0.382 8 R C 0.031 176.341 176.300 0.016 0.000 1.050 8 R CA 0.035 56.141 56.100 0.009 0.000 0.576 8 R CB -1.954 28.348 30.300 0.003 0.000 2.124 8 R HN 1.122 nan 8.270 nan 0.000 0.472 9 K N 2.571 122.985 120.400 0.022 0.000 2.414 9 K HA 0.523 4.843 4.320 0.000 0.000 0.272 9 K C -0.284 176.341 176.600 0.041 0.000 0.993 9 K CA -0.059 56.244 56.287 0.026 0.000 0.964 9 K CB 0.960 33.475 32.500 0.024 0.000 0.925 9 K HN 0.390 nan 8.250 nan 0.000 0.487 10 L N 1.583 122.821 121.223 0.025 0.000 2.705 10 L HA 0.329 4.669 4.340 0.000 0.000 0.260 10 L C -1.044 175.827 176.870 0.002 0.000 0.921 10 L CA -0.954 53.895 54.840 0.014 0.000 0.948 10 L CB 1.779 43.831 42.059 -0.013 0.000 1.427 10 L HN 0.820 nan 8.230 nan 0.000 0.432 11 N N 2.163 120.861 118.700 -0.004 0.000 2.545 11 N HA 0.690 5.430 4.740 0.000 0.000 0.289 11 N C -0.176 175.323 175.510 -0.017 0.000 1.279 11 N CA -0.182 52.869 53.050 0.001 0.000 0.824 11 N CB 2.443 40.938 38.487 0.013 0.000 1.395 11 N HN 0.771 nan 8.380 nan 0.000 0.526 12 R N -1.491 119.027 120.500 0.029 0.000 4.105 12 R HA -0.263 4.077 4.340 0.000 0.000 0.295 12 R C -1.059 175.296 176.300 0.092 0.000 0.241 12 R CA 1.104 57.249 56.100 0.075 0.000 1.000 12 R CB -1.494 28.785 30.300 -0.036 0.000 1.090 12 R HN 0.971 nan 8.270 nan 0.000 0.516 13 H N -1.176 117.932 119.070 0.063 0.000 3.046 13 H HA 0.480 5.036 4.556 0.000 0.000 0.363 13 H C 0.434 175.752 175.328 -0.017 0.000 1.203 13 H CA 0.188 56.243 56.048 0.012 0.000 1.169 13 H CB 1.728 31.501 29.762 0.018 0.000 1.851 13 H HN 0.720 nan 8.280 nan 0.000 0.546 14 S N 1.818 117.626 115.700 0.180 0.000 2.206 14 S HA -0.403 4.067 4.470 0.000 0.000 0.454 14 S C 2.121 176.726 174.600 0.008 0.000 1.033 14 S CA 4.252 62.502 58.200 0.082 0.000 2.646 14 S CB -1.466 61.798 63.200 0.106 0.000 1.946 14 S HN 1.277 nan 8.310 nan 0.000 0.522 15 S N 0.150 115.915 115.700 0.109 0.000 2.355 15 S HA -0.158 4.312 4.470 0.000 0.000 0.222 15 S C 1.850 176.390 174.600 -0.100 0.000 1.031 15 S CA 1.783 59.991 58.200 0.014 0.000 0.993 15 S CB -1.162 62.100 63.200 0.103 0.000 0.859 15 S HN 0.867 nan 8.310 nan 0.000 0.453 16 H N 1.848 120.679 119.070 -0.399 0.000 2.456 16 H HA 0.111 4.667 4.556 0.000 0.000 0.296 16 H C 2.272 177.399 175.328 -0.336 0.000 1.079 16 H CA 1.843 57.630 56.048 -0.435 0.000 1.322 16 H CB -0.262 29.045 29.762 -0.758 0.000 1.388 16 H HN 0.473 nan 8.280 nan 0.000 0.538 17 R N -0.370 119.880 120.500 -0.417 0.000 2.075 17 R HA -0.034 4.306 4.340 0.000 0.000 0.226 17 R C 2.405 178.289 176.300 -0.693 0.000 1.114 17 R CA 1.112 56.908 56.100 -0.507 0.000 0.972 17 R CB -0.237 29.832 30.300 -0.386 0.000 0.869 17 R HN 0.471 nan 8.270 nan 0.000 0.437 18 L N 0.383 121.290 121.223 -0.526 0.000 2.005 18 L HA 0.004 4.344 4.340 0.000 0.000 0.207 18 L C 2.255 178.968 176.870 -0.261 0.000 1.072 18 L CA 1.760 56.300 54.840 -0.500 0.000 0.744 18 L CB -0.492 41.403 42.059 -0.273 0.000 0.895 18 L HN 0.237 nan 8.230 nan 0.000 0.433 19 A N -0.322 122.404 122.820 -0.157 0.000 2.194 19 A HA -0.212 4.108 4.320 0.000 0.000 0.220 19 A C 2.051 179.613 177.584 -0.036 0.000 1.162 19 A CA 1.762 53.771 52.037 -0.047 0.000 0.674 19 A CB -0.756 18.234 19.000 -0.017 0.000 0.789 19 A HN 0.558 nan 8.150 nan 0.000 0.470 20 L N -1.370 119.775 121.223 -0.131 0.000 2.034 20 L HA -0.023 4.317 4.340 0.000 0.000 0.203 20 L C 2.287 179.276 176.870 0.199 0.000 1.074 20 L CA 1.719 56.534 54.840 -0.042 0.000 0.748 20 L CB -0.878 41.097 42.059 -0.139 0.000 0.905 20 L HN 0.526 nan 8.230 nan 0.000 0.439 21 Y N -0.294 120.013 120.300 0.012 0.000 2.228 21 Y HA -0.304 4.246 4.550 0.000 0.000 0.285 21 Y C 2.501 178.642 175.900 0.401 0.000 1.178 21 Y CA 0.851 59.061 58.100 0.182 0.000 1.202 21 Y CB -0.248 38.161 38.460 -0.086 0.000 0.974 21 Y HN 0.268 nan 8.280 nan 0.000 0.527 22 R N -0.098 120.667 120.500 0.441 0.000 2.200 22 R HA -0.032 4.308 4.340 0.000 0.000 0.208 22 R C 1.237 177.630 176.300 0.156 0.000 1.033 22 R CA 0.722 57.003 56.100 0.303 0.000 1.000 22 R CB -0.200 30.234 30.300 0.222 0.000 0.906 22 R HN 0.495 nan 8.270 nan 0.000 0.462 23 N N 0.260 119.043 118.700 0.139 0.000 2.353 23 N HA -0.013 4.727 4.740 0.000 0.000 0.185 23 N C 0.992 176.558 175.510 0.093 0.000 1.098 23 N CA 0.151 53.256 53.050 0.092 0.000 0.872 23 N CB 0.441 38.970 38.487 0.071 0.000 0.970 23 N HN 0.229 nan 8.380 nan 0.000 0.467 24 Q N -0.402 119.471 119.800 0.122 0.000 2.281 24 Q HA 0.243 4.583 4.340 0.000 0.000 0.215 24 Q C 1.427 177.472 176.000 0.075 0.000 0.867 24 Q CA -0.037 55.825 55.803 0.100 0.000 0.940 24 Q CB 0.773 29.577 28.738 0.109 0.000 1.111 24 Q HN 0.277 nan 8.270 nan 0.000 0.513 25 A N 1.318 124.176 122.820 0.063 0.000 1.901 25 A HA -0.032 4.288 4.320 0.000 0.000 0.210 25 A C 1.882 179.452 177.584 -0.024 0.000 1.208 25 A CA 0.699 52.716 52.037 -0.034 0.000 0.644 25 A CB 0.049 18.948 19.000 -0.167 0.000 0.863 25 A HN 0.045 nan 8.150 nan 0.000 0.454 26 K N -0.089 120.312 120.400 0.001 0.000 2.057 26 K HA -0.074 4.246 4.320 0.000 0.000 0.207 26 K C 2.395 179.008 176.600 0.022 0.000 1.049 26 K CA 1.436 57.722 56.287 -0.002 0.000 0.931 26 K CB -0.240 32.265 32.500 0.009 0.000 0.714 26 K HN 0.362 nan 8.250 nan 0.000 0.440 27 S N 1.463 117.203 115.700 0.066 0.000 2.351 27 S HA -0.129 4.342 4.470 0.000 0.000 0.220 27 S C 1.883 176.579 174.600 0.161 0.000 1.035 27 S CA 1.175 59.462 58.200 0.145 0.000 1.031 27 S CB -0.264 63.020 63.200 0.139 0.000 0.928 27 S HN 0.286 nan 8.310 nan 0.000 0.433 28 L N 0.761 122.043 121.223 0.098 0.000 2.012 28 L HA -0.066 4.274 4.340 0.000 0.000 0.210 28 L C 1.531 178.438 176.870 0.061 0.000 1.073 28 L CA 1.363 56.254 54.840 0.085 0.000 0.748 28 L CB -0.212 41.875 42.059 0.048 0.000 0.891 28 L HN 0.252 nan 8.230 nan 0.000 0.431 29 L N -0.079 121.155 121.223 0.017 0.000 2.711 29 L HA -0.026 4.314 4.340 0.000 0.000 0.242 29 L C 0.713 177.571 176.870 -0.020 0.000 1.153 29 L CA 1.207 56.046 54.840 -0.002 0.000 0.898 29 L CB -0.649 41.392 42.059 -0.030 0.000 1.044 29 L HN 0.307 nan 8.230 nan 0.000 0.437 30 T N -3.640 110.889 114.554 -0.041 0.000 3.604 30 T HA 0.290 4.640 4.350 0.000 0.000 0.305 30 T C 0.441 174.961 174.700 -0.299 0.000 0.978 30 T CA -0.247 61.763 62.100 -0.150 0.000 0.999 30 T CB -0.085 68.663 68.868 -0.199 0.000 1.204 30 T HN 0.143 nan 8.240 nan 0.000 0.476 31 H N -0.601 118.475 119.070 0.011 0.000 3.774 31 H HA 0.242 4.798 4.556 0.000 0.000 0.262 31 H C 1.855 177.194 175.328 0.017 0.000 1.114 31 H CA 0.511 56.566 56.048 0.012 0.000 1.194 31 H CB 0.585 30.354 29.762 0.012 0.000 1.536 31 H HN 0.433 nan 8.280 nan 0.000 0.860 32 G N 1.796 110.671 108.800 0.125 0.000 2.934 32 G HA2 -0.370 3.590 3.960 0.000 0.000 0.231 32 G HA3 -0.370 3.590 3.960 0.000 0.000 0.231 32 G C 0.538 175.489 174.900 0.085 0.000 1.235 32 G CA 0.992 46.147 45.100 0.091 0.000 0.812 32 G HN 0.374 nan 8.290 nan 0.000 0.521 33 R N -0.276 120.276 120.500 0.087 0.000 2.686 33 R HA 0.758 5.098 4.340 0.000 0.000 0.283 33 R C -0.648 175.672 176.300 0.033 0.000 0.978 33 R CA -0.776 55.356 56.100 0.052 0.000 0.897 33 R CB 1.874 32.195 30.300 0.035 0.000 1.192 33 R HN 0.203 nan 8.270 nan 0.000 0.457 34 I N 1.076 121.657 120.570 0.019 0.000 2.828 34 I HA 0.417 4.587 4.170 0.000 0.000 0.302 34 I C -0.416 175.696 176.117 -0.007 0.000 1.101 34 I CA -0.650 60.648 61.300 -0.004 0.000 1.031 34 I CB 2.473 40.485 38.000 0.019 0.000 1.231 34 I HN 0.564 nan 8.210 nan 0.000 0.427 35 T N 3.531 118.072 114.554 -0.021 0.000 2.833 35 T HA 0.609 4.959 4.350 0.000 0.000 0.297 35 T C 0.226 174.921 174.700 -0.008 0.000 1.015 35 T CA -0.472 61.620 62.100 -0.013 0.000 0.963 35 T CB 1.535 70.391 68.868 -0.020 0.000 0.955 35 T HN 0.879 nan 8.240 nan 0.000 0.449 36 T N -0.586 113.968 114.554 0.000 0.000 2.550 36 T HA 0.706 5.056 4.350 0.000 0.000 0.256 36 T C 0.322 175.025 174.700 0.006 0.000 0.866 36 T CA -0.528 61.575 62.100 0.005 0.000 1.163 36 T CB 0.925 69.800 68.868 0.012 0.000 1.460 36 T HN 0.525 nan 8.240 nan 0.000 0.498 37 T N -0.492 114.067 114.554 0.009 0.000 2.913 37 T HA 0.443 4.793 4.350 0.000 0.000 0.287 37 T C 1.578 176.283 174.700 0.007 0.000 1.008 37 T CA -0.189 61.916 62.100 0.009 0.000 1.067 37 T CB 0.768 69.643 68.868 0.012 0.000 0.996 37 T HN 0.485 nan 8.240 nan 0.000 0.513 38 V N 3.446 123.364 119.914 0.006 0.000 2.231 38 V HA -0.132 3.988 4.120 0.000 0.000 0.250 38 V C -0.353 175.743 176.094 0.003 0.000 1.058 38 V CA 2.114 64.417 62.300 0.005 0.000 1.022 38 V CB -1.913 29.913 31.823 0.005 0.000 0.640 38 V HN 0.769 nan 8.190 nan 0.000 0.445 39 P HA -0.187 nan 4.420 nan 0.000 0.213 39 P C 1.694 178.996 177.300 0.004 0.000 1.170 39 P CA 1.661 64.765 63.100 0.007 0.000 0.902 39 P CB -0.132 31.577 31.700 0.014 0.000 0.789 40 K N -0.550 119.857 120.400 0.011 0.000 2.059 40 K HA -0.204 4.116 4.320 0.000 0.000 0.212 40 K C 2.157 178.743 176.600 -0.022 0.000 1.050 40 K CA 1.855 58.149 56.287 0.012 0.000 0.927 40 K CB -0.922 31.594 32.500 0.026 0.000 0.714 40 K HN 0.072 nan 8.250 nan 0.000 0.447 41 A N 1.977 124.790 122.820 -0.012 0.000 1.851 41 A HA -0.217 4.103 4.320 0.000 0.000 0.216 41 A C 1.893 179.459 177.584 -0.030 0.000 1.195 41 A CA 1.733 53.760 52.037 -0.016 0.000 0.622 41 A CB -0.497 18.500 19.000 -0.004 0.000 0.831 41 A HN 0.221 nan 8.150 nan 0.000 0.444 42 K N -0.919 119.468 120.400 -0.021 0.000 2.366 42 K HA -0.224 4.096 4.320 0.000 0.000 0.202 42 K C 1.835 178.409 176.600 -0.045 0.000 1.045 42 K CA 1.638 57.911 56.287 -0.022 0.000 0.934 42 K CB -0.022 32.471 32.500 -0.012 0.000 0.746 42 K HN 0.589 nan 8.250 nan 0.000 0.470 43 E N 0.349 120.501 120.200 -0.080 0.000 2.175 43 E HA -0.002 4.348 4.350 0.000 0.000 0.195 43 E C 1.649 178.091 176.600 -0.263 0.000 0.934 43 E CA 0.051 56.353 56.400 -0.163 0.000 0.870 43 E CB -0.071 29.524 29.700 -0.176 0.000 0.838 43 E HN 0.008 nan 8.360 nan 0.000 0.474 44 L N 2.121 123.204 121.223 -0.233 0.000 2.081 44 L HA -0.218 4.122 4.340 0.000 0.000 0.212 44 L C 1.996 178.846 176.870 -0.032 0.000 1.080 44 L CA 2.260 57.004 54.840 -0.160 0.000 0.754 44 L CB -0.918 41.106 42.059 -0.059 0.000 0.893 44 L HN 0.203 nan 8.230 nan 0.000 0.433 45 R N -0.119 120.366 120.500 -0.025 0.000 2.235 45 R HA -0.202 4.138 4.340 0.000 0.000 0.222 45 R C 2.223 178.553 176.300 0.050 0.000 1.095 45 R CA 1.821 57.930 56.100 0.015 0.000 0.863 45 R CB -1.984 28.321 30.300 0.009 0.000 0.824 45 R HN 0.250 nan 8.270 nan 0.000 0.432 46 G N 0.390 109.215 108.800 0.040 0.000 2.597 46 G HA2 -0.371 3.589 3.960 0.000 0.000 0.222 46 G HA3 -0.371 3.589 3.960 0.000 0.000 0.222 46 G C 1.248 176.247 174.900 0.165 0.000 1.135 46 G CA 1.152 46.298 45.100 0.077 0.000 0.759 46 G HN 0.395 nan 8.290 nan 0.000 0.595 47 F N 1.365 121.276 119.950 -0.066 0.000 2.046 47 F HA -0.094 4.433 4.527 0.000 0.000 0.297 47 F C 2.811 178.637 175.800 0.043 0.000 1.123 47 F CA 1.313 59.296 58.000 -0.028 0.000 1.199 47 F CB -0.872 38.059 39.000 -0.115 0.000 0.972 47 F HN 0.048 nan 8.300 nan 0.000 0.474 48 V N 0.787 120.696 119.914 -0.008 0.000 2.237 48 V HA -0.328 3.792 4.120 0.000 0.000 0.245 48 V C 2.143 178.204 176.094 -0.055 0.000 1.046 48 V CA 2.233 64.446 62.300 -0.145 0.000 1.007 48 V CB -0.926 30.839 31.823 -0.097 0.000 0.638 48 V HN 0.198 nan 8.190 nan 0.000 0.445 49 D N -0.844 119.586 120.400 0.051 0.000 2.242 49 D HA -0.301 4.339 4.640 0.000 0.000 0.190 49 D C 1.979 178.321 176.300 0.070 0.000 1.012 49 D CA 2.292 56.374 54.000 0.137 0.000 0.875 49 D CB -0.403 40.548 40.800 0.252 0.000 0.922 49 D HN 0.691 nan 8.370 nan 0.000 0.448 50 H N -0.290 118.797 119.070 0.028 0.000 2.253 50 H HA -0.104 4.452 4.556 0.000 0.000 0.296 50 H C 1.982 177.289 175.328 -0.036 0.000 1.074 50 H CA 1.495 57.556 56.048 0.021 0.000 1.263 50 H CB -0.654 29.153 29.762 0.075 0.000 1.363 50 H HN 0.055 nan 8.280 nan 0.000 0.489 51 L N 0.096 121.229 121.223 -0.151 0.000 2.021 51 L HA -0.231 4.109 4.340 0.000 0.000 0.215 51 L C 2.567 179.311 176.870 -0.210 0.000 1.074 51 L CA 1.294 56.005 54.840 -0.215 0.000 0.760 51 L CB -0.792 41.143 42.059 -0.207 0.000 0.889 51 L HN 0.399 nan 8.230 nan 0.000 0.433 52 I N -0.891 119.505 120.570 -0.289 0.000 2.118 52 I HA -0.364 3.806 4.170 0.000 0.000 0.241 52 I C 2.607 178.418 176.117 -0.510 0.000 1.070 52 I CA 1.827 62.843 61.300 -0.474 0.000 1.327 52 I CB -1.483 35.991 38.000 -0.876 0.000 1.034 52 I HN 0.448 nan 8.210 nan 0.000 0.405 53 H N 0.806 119.508 119.070 -0.613 0.000 2.456 53 H HA -0.135 4.421 4.556 0.000 0.000 0.296 53 H C 2.139 177.315 175.328 -0.253 0.000 1.079 53 H CA 1.349 57.173 56.048 -0.372 0.000 1.322 53 H CB -0.100 29.582 29.762 -0.134 0.000 1.388 53 H HN 0.174 nan 8.280 nan 0.000 0.538 54 L N 0.378 121.566 121.223 -0.058 0.000 2.109 54 L HA -0.005 4.335 4.340 0.000 0.000 0.207 54 L C 2.794 179.609 176.870 -0.092 0.000 1.086 54 L CA 1.369 56.176 54.840 -0.055 0.000 0.760 54 L CB -0.687 41.286 42.059 -0.145 0.000 0.910 54 L HN 0.292 nan 8.230 nan 0.000 0.437 55 A N -1.004 121.735 122.820 -0.135 0.000 1.972 55 A HA -0.227 4.093 4.320 0.000 0.000 0.219 55 A C 2.322 179.562 177.584 -0.573 0.000 1.169 55 A CA 1.592 53.380 52.037 -0.416 0.000 0.635 55 A CB -0.389 18.567 19.000 -0.074 0.000 0.810 55 A HN 0.357 nan 8.150 nan 0.000 0.446 56 K N -0.179 120.022 120.400 -0.331 0.000 2.001 56 K HA -0.200 4.120 4.320 0.000 0.000 0.214 56 K C 1.670 178.116 176.600 -0.256 0.000 1.050 56 K CA 1.880 58.005 56.287 -0.270 0.000 0.934 56 K CB -0.228 32.102 32.500 -0.285 0.000 0.718 56 K HN 0.666 nan 8.250 nan 0.000 0.443 57 R N 0.790 121.176 120.500 -0.190 0.000 2.535 57 R HA 0.109 4.449 4.340 0.000 0.000 0.233 57 R C 0.565 176.750 176.300 -0.192 0.000 1.202 57 R CA 0.291 56.313 56.100 -0.130 0.000 1.205 57 R CB -0.642 29.642 30.300 -0.027 0.000 1.153 57 R HN 0.012 nan 8.270 nan 0.000 0.512 58 G N 2.865 111.404 108.800 -0.434 0.000 2.554 58 G HA2 -0.192 3.768 3.960 0.000 0.000 0.302 58 G HA3 -0.192 3.768 3.960 0.000 0.000 0.302 58 G C -0.573 174.234 174.900 -0.155 0.000 0.537 58 G CA 0.180 44.885 45.100 -0.657 0.000 1.710 58 G HN 0.666 nan 8.290 nan 0.000 0.372 59 D N 1.665 122.085 120.400 0.033 0.000 2.299 59 D HA 0.240 4.880 4.640 0.000 0.000 0.243 59 D C 1.350 177.768 176.300 0.198 0.000 0.982 59 D CA -1.251 52.811 54.000 0.104 0.000 0.924 59 D CB 0.982 41.825 40.800 0.071 0.000 1.238 59 D HN 0.029 nan 8.370 nan 0.000 0.484 60 L N 1.190 122.506 121.223 0.155 0.000 2.026 60 L HA -0.317 4.023 4.340 0.000 0.000 0.231 60 L C 2.076 179.038 176.870 0.153 0.000 1.095 60 L CA 2.303 57.225 54.840 0.138 0.000 0.810 60 L CB -1.263 40.855 42.059 0.099 0.000 0.909 60 L HN 0.766 nan 8.230 nan 0.000 0.444 61 H N -0.275 118.836 119.070 0.069 0.000 2.340 61 H HA -0.217 4.339 4.556 0.000 0.000 0.294 61 H C 1.985 177.363 175.328 0.084 0.000 1.056 61 H CA 2.352 58.436 56.048 0.060 0.000 1.185 61 H CB -0.426 29.365 29.762 0.048 0.000 1.379 61 H HN 0.506 nan 8.280 nan 0.000 0.540 62 A N 1.657 124.677 122.820 0.333 0.000 1.985 62 A HA -0.305 4.015 4.320 0.000 0.000 0.223 62 A C 2.656 180.378 177.584 0.231 0.000 1.189 62 A CA 2.296 54.489 52.037 0.259 0.000 0.658 62 A CB -0.986 18.155 19.000 0.234 0.000 0.820 62 A HN 0.619 nan 8.150 nan 0.000 0.464 63 R N -0.628 120.047 120.500 0.292 0.000 2.088 63 R HA -0.187 4.153 4.340 0.000 0.000 0.232 63 R C 2.491 178.712 176.300 -0.132 0.000 1.136 63 R CA 1.918 58.025 56.100 0.011 0.000 0.926 63 R CB -0.341 29.952 30.300 -0.013 0.000 0.837 63 R HN 0.590 nan 8.270 nan 0.000 0.429 64 R N 0.217 120.656 120.500 -0.101 0.000 2.096 64 R HA -0.178 4.162 4.340 0.000 0.000 0.240 64 R C 2.276 178.492 176.300 -0.140 0.000 1.139 64 R CA 1.467 57.487 56.100 -0.132 0.000 0.952 64 R CB -0.646 29.570 30.300 -0.141 0.000 0.854 64 R HN 0.223 nan 8.270 nan 0.000 0.436 65 L N 0.805 121.923 121.223 -0.175 0.000 2.349 65 L HA -0.116 4.224 4.340 0.000 0.000 0.220 65 L C 1.684 178.531 176.870 -0.037 0.000 1.130 65 L CA 1.499 56.266 54.840 -0.123 0.000 0.791 65 L CB 0.007 41.997 42.059 -0.114 0.000 0.918 65 L HN -0.034 nan 8.230 nan 0.000 0.444 66 V N -1.887 117.993 119.914 -0.056 0.000 2.795 66 V HA -0.064 4.056 4.120 0.000 0.000 0.243 66 V C 2.343 178.382 176.094 -0.090 0.000 1.069 66 V CA 0.219 62.481 62.300 -0.063 0.000 1.089 66 V CB -0.166 31.605 31.823 -0.085 0.000 0.756 66 V HN 0.213 nan 8.190 nan 0.000 0.471 67 L N 0.462 121.612 121.223 -0.122 0.000 2.137 67 L HA -0.223 4.117 4.340 0.000 0.000 0.213 67 L C 2.653 179.488 176.870 -0.058 0.000 1.085 67 L CA 1.964 56.739 54.840 -0.109 0.000 0.760 67 L CB -1.197 40.795 42.059 -0.110 0.000 0.893 67 L HN 0.401 nan 8.230 nan 0.000 0.434 68 R N -0.164 120.314 120.500 -0.036 0.000 2.115 68 R HA -0.213 4.127 4.340 0.000 0.000 0.239 68 R C 1.882 178.198 176.300 0.027 0.000 1.133 68 R CA 1.992 58.092 56.100 0.000 0.000 0.935 68 R CB -0.267 30.046 30.300 0.021 0.000 0.853 68 R HN 0.442 nan 8.270 nan 0.000 0.433 69 D N 0.407 120.834 120.400 0.045 0.000 2.113 69 D HA -0.011 4.629 4.640 0.000 0.000 0.206 69 D C 0.614 176.929 176.300 0.025 0.000 0.979 69 D CA 0.852 54.903 54.000 0.084 0.000 0.862 69 D CB -0.247 40.626 40.800 0.122 0.000 1.013 69 D HN 0.057 nan 8.370 nan 0.000 0.455 70 L N 1.989 123.191 121.223 -0.034 0.000 2.385 70 L HA 0.132 4.472 4.340 0.000 0.000 0.281 70 L C 1.307 178.147 176.870 -0.050 0.000 1.106 70 L CA -0.228 54.582 54.840 -0.051 0.000 0.856 70 L CB 0.973 42.978 42.059 -0.090 0.000 1.186 70 L HN -0.112 nan 8.230 nan 0.000 0.453 71 Q N 1.119 120.901 119.800 -0.030 0.000 2.311 71 Q HA -0.092 4.248 4.340 0.000 0.000 0.203 71 Q C 0.320 176.291 176.000 -0.047 0.000 0.954 71 Q CA 0.616 56.399 55.803 -0.032 0.000 0.885 71 Q CB 0.060 28.789 28.738 -0.014 0.000 0.963 71 Q HN 0.591 nan 8.270 nan 0.000 0.471 72 D N -0.752 119.616 120.400 -0.052 0.000 2.363 72 D HA -0.028 4.612 4.640 0.000 0.000 0.263 72 D C 0.853 177.105 176.300 -0.080 0.000 1.258 72 D CA 0.019 53.984 54.000 -0.058 0.000 0.907 72 D CB 1.090 41.858 40.800 -0.053 0.000 1.107 72 D HN -0.062 nan 8.370 nan 0.000 0.495 73 V N 4.681 124.551 119.914 -0.074 0.000 2.295 73 V HA -0.247 3.873 4.120 0.000 0.000 0.246 73 V C 2.409 178.448 176.094 -0.091 0.000 1.049 73 V CA 1.828 64.074 62.300 -0.090 0.000 1.024 73 V CB -0.647 31.135 31.823 -0.069 0.000 0.648 73 V HN 0.525 nan 8.190 nan 0.000 0.447 74 K N 0.129 120.489 120.400 -0.067 0.000 2.032 74 K HA -0.164 4.156 4.320 0.000 0.000 0.209 74 K C 2.090 178.652 176.600 -0.064 0.000 1.048 74 K CA 1.441 57.694 56.287 -0.057 0.000 0.927 74 K CB -0.575 31.898 32.500 -0.045 0.000 0.712 74 K HN 0.267 nan 8.250 nan 0.000 0.441 75 L N 0.532 121.713 121.223 -0.071 0.000 2.083 75 L HA -0.132 4.208 4.340 0.000 0.000 0.209 75 L C 2.194 179.010 176.870 -0.090 0.000 1.083 75 L CA 1.475 56.272 54.840 -0.072 0.000 0.752 75 L CB -0.873 41.142 42.059 -0.072 0.000 0.899 75 L HN 0.194 nan 8.230 nan 0.000 0.433 76 V N 0.317 120.146 119.914 -0.142 0.000 2.343 76 V HA -0.287 3.833 4.120 0.000 0.000 0.247 76 V C 2.829 178.813 176.094 -0.184 0.000 1.051 76 V CA 1.631 63.785 62.300 -0.243 0.000 1.036 76 V CB -0.253 31.335 31.823 -0.392 0.000 0.654 76 V HN 0.489 nan 8.190 nan 0.000 0.451 77 R N -0.005 120.424 120.500 -0.118 0.000 2.083 77 R HA -0.211 4.129 4.340 0.000 0.000 0.237 77 R C 2.393 178.707 176.300 0.023 0.000 1.137 77 R CA 1.869 57.952 56.100 -0.028 0.000 0.951 77 R CB -0.520 29.764 30.300 -0.027 0.000 0.851 77 R HN 0.475 nan 8.270 nan 0.000 0.434 78 K N 1.059 121.457 120.400 -0.003 0.000 2.519 78 K HA -0.080 4.240 4.320 0.000 0.000 0.196 78 K C 1.738 178.360 176.600 0.038 0.000 1.041 78 K CA 0.662 56.955 56.287 0.011 0.000 0.954 78 K CB 0.144 32.636 32.500 -0.012 0.000 0.774 78 K HN 0.146 nan 8.250 nan 0.000 0.480 79 L N -0.341 120.917 121.223 0.059 0.000 2.349 79 L HA 0.106 4.446 4.340 0.000 0.000 0.200 79 L C 1.574 178.595 176.870 0.252 0.000 1.064 79 L CA 0.959 55.868 54.840 0.115 0.000 0.821 79 L CB -0.571 41.532 42.059 0.073 0.000 1.027 79 L HN 0.177 nan 8.230 nan 0.000 0.476 80 F N 0.816 120.749 119.950 -0.028 0.000 2.206 80 F HA -0.157 4.370 4.527 0.000 0.000 0.298 80 F C 2.095 177.886 175.800 -0.014 0.000 1.090 80 F CA 0.812 58.797 58.000 -0.024 0.000 1.323 80 F CB 0.328 39.312 39.000 -0.026 0.000 1.028 80 F HN 0.206 nan 8.300 nan 0.000 0.492 81 D N -0.572 119.934 120.400 0.177 0.000 2.305 81 D HA -0.027 4.613 4.640 0.000 0.000 0.206 81 D C 1.318 177.645 176.300 0.045 0.000 0.974 81 D CA 0.819 54.869 54.000 0.084 0.000 0.871 81 D CB 0.199 41.039 40.800 0.066 0.000 0.947 81 D HN 0.462 nan 8.370 nan 0.000 0.516 82 E N 0.025 120.257 120.200 0.053 0.000 2.949 82 E HA 0.098 4.448 4.350 0.000 0.000 0.182 82 E C 1.735 178.356 176.600 0.036 0.000 1.154 82 E CA -0.494 55.922 56.400 0.027 0.000 1.205 82 E CB 0.408 30.121 29.700 0.021 0.000 1.865 82 E HN -0.096 nan 8.360 nan 0.000 0.516 83 I N 2.137 122.749 120.570 0.069 0.000 2.874 83 I HA -0.235 3.935 4.170 0.000 0.000 0.271 83 I C 1.953 178.211 176.117 0.234 0.000 1.263 83 I CA 1.143 62.524 61.300 0.134 0.000 1.443 83 I CB -1.713 36.362 38.000 0.126 0.000 1.100 83 I HN 0.158 nan 8.210 nan 0.000 0.480 84 A N 1.607 124.509 122.820 0.136 0.000 1.896 84 A HA 0.117 4.437 4.320 0.000 0.000 0.213 84 A C -0.007 177.650 177.584 0.123 0.000 1.306 84 A CA 0.428 52.540 52.037 0.126 0.000 0.626 84 A CB -1.666 17.314 19.000 -0.033 0.000 0.994 84 A HN 0.252 nan 8.150 nan 0.000 0.475 85 P HA -0.150 nan 4.420 nan 0.000 0.220 85 P C 0.819 178.067 177.300 -0.087 0.000 1.144 85 P CA 0.959 64.042 63.100 -0.028 0.000 0.800 85 P CB -0.184 31.492 31.700 -0.040 0.000 0.772 86 R N -2.463 117.924 120.500 -0.188 0.000 2.395 86 R HA -0.086 4.254 4.340 0.000 0.000 0.203 86 R C 0.598 176.366 176.300 -0.887 0.000 1.076 86 R CA 0.932 56.739 56.100 -0.488 0.000 1.059 86 R CB -0.325 29.637 30.300 -0.564 0.000 0.860 86 R HN 0.389 nan 8.270 nan 0.000 0.476 87 Y N -2.535 117.776 120.300 0.018 0.000 3.062 87 Y HA 0.180 4.730 4.550 0.000 0.000 0.137 87 Y C 1.479 177.385 175.900 0.010 0.000 0.889 87 Y CA -0.897 57.233 58.100 0.049 0.000 1.890 87 Y CB -0.223 38.325 38.460 0.148 0.000 1.291 87 Y HN -0.287 nan 8.280 nan 0.000 0.281 88 R N 0.673 121.280 120.500 0.179 0.000 4.059 88 R HA -0.285 4.055 4.340 0.000 0.000 0.421 88 R C -0.279 176.043 176.300 0.036 0.000 1.034 88 R CA 2.321 58.451 56.100 0.049 0.000 1.621 88 R CB -1.433 28.869 30.300 0.004 0.000 2.247 88 R HN 0.658 nan 8.270 nan 0.000 0.540 89 D N -1.051 119.385 120.400 0.061 0.000 2.448 89 D HA 0.064 4.704 4.640 0.000 0.000 0.256 89 D C 0.412 176.738 176.300 0.044 0.000 1.108 89 D CA -0.223 53.797 54.000 0.034 0.000 0.848 89 D CB 0.271 41.080 40.800 0.014 0.000 1.281 89 D HN 0.169 nan 8.370 nan 0.000 0.509 90 R N 2.052 122.608 120.500 0.093 0.000 2.216 90 R HA 0.170 4.510 4.340 0.000 0.000 0.332 90 R C -0.534 175.770 176.300 0.006 0.000 1.056 90 R CA -0.039 56.095 56.100 0.058 0.000 0.901 90 R CB 0.340 30.718 30.300 0.130 0.000 1.039 90 R HN -0.079 nan 8.270 nan 0.000 0.456 91 Q N 3.289 123.061 119.800 -0.047 0.000 2.490 91 Q HA 0.295 4.635 4.340 0.000 0.000 0.226 91 Q C 0.079 175.985 176.000 -0.157 0.000 1.132 91 Q CA 0.214 55.988 55.803 -0.049 0.000 0.928 91 Q CB 1.465 30.203 28.738 -0.000 0.000 1.299 91 Q HN 1.011 nan 8.270 nan 0.000 0.528 92 G N 0.673 109.228 108.800 -0.408 0.000 2.702 92 G HA2 0.022 3.982 3.960 0.000 0.000 0.586 92 G HA3 0.022 3.982 3.960 0.000 0.000 0.586 92 G C 0.269 174.563 174.900 -1.008 0.000 1.321 92 G CA -0.356 44.360 45.100 -0.639 0.000 0.870 92 G HN 1.076 nan 8.290 nan 0.000 0.529 93 G N -1.573 106.882 108.800 -0.574 0.000 2.371 93 G HA2 -0.066 3.894 3.960 0.000 0.000 0.299 93 G HA3 -0.066 3.894 3.960 0.000 0.000 0.299 93 G C 0.448 175.121 174.900 -0.379 0.000 1.014 93 G CA 1.340 46.238 45.100 -0.338 0.000 1.097 93 G HN 1.872 nan 8.290 nan 0.000 0.512 94 Y N -0.221 120.013 120.300 -0.111 0.000 2.506 94 Y HA 0.476 5.026 4.550 0.000 0.000 0.333 94 Y C 1.543 177.394 175.900 -0.081 0.000 1.177 94 Y CA 0.315 58.302 58.100 -0.189 0.000 1.292 94 Y CB 0.071 38.256 38.460 -0.458 0.000 1.124 94 Y HN 0.352 nan 8.280 nan 0.000 0.507 95 T N 0.562 115.152 114.554 0.061 0.000 2.896 95 T HA 0.668 5.018 4.350 0.000 0.000 0.297 95 T C -1.463 173.256 174.700 0.031 0.000 1.108 95 T CA -0.894 61.239 62.100 0.055 0.000 1.004 95 T CB 1.819 70.718 68.868 0.053 0.000 1.159 95 T HN 0.319 nan 8.240 nan 0.000 0.499 96 R N 2.267 122.787 120.500 0.033 0.000 2.604 96 R HA 0.705 5.045 4.340 0.000 0.000 0.281 96 R C -2.098 174.213 176.300 0.019 0.000 1.020 96 R CA -0.657 55.456 56.100 0.022 0.000 0.899 96 R CB 1.824 32.141 30.300 0.027 0.000 1.205 96 R HN 0.503 nan 8.270 nan 0.000 0.450 97 V N 5.436 125.357 119.914 0.012 0.000 2.447 97 V HA 0.460 4.580 4.120 0.000 0.000 0.292 97 V C -0.642 175.456 176.094 0.007 0.000 1.021 97 V CA -0.757 61.548 62.300 0.009 0.000 0.850 97 V CB 1.474 33.300 31.823 0.005 0.000 1.005 97 V HN 0.574 nan 8.190 nan 0.000 0.426 98 L N 5.541 126.769 121.223 0.007 0.000 2.381 98 L HA 0.621 4.961 4.340 0.000 0.000 0.274 98 L C -0.179 176.694 176.870 0.005 0.000 0.988 98 L CA -0.951 53.893 54.840 0.006 0.000 0.824 98 L CB 2.347 44.410 42.059 0.007 0.000 1.263 98 L HN 0.576 nan 8.230 nan 0.000 0.410 99 K N 4.246 124.648 120.400 0.004 0.000 2.249 99 K HA 0.504 4.824 4.320 0.000 0.000 0.280 99 K C -0.665 175.937 176.600 0.003 0.000 1.033 99 K CA -0.572 55.717 56.287 0.003 0.000 0.946 99 K CB 1.488 33.990 32.500 0.003 0.000 1.005 99 K HN 0.269 nan 8.250 nan 0.000 0.469 100 L N 0.797 122.022 121.223 0.003 0.000 2.365 100 L HA 0.613 4.953 4.340 0.000 0.000 0.267 100 L C 0.732 177.603 176.870 0.002 0.000 1.033 100 L CA -1.201 53.641 54.840 0.002 0.000 0.802 100 L CB 0.091 42.151 42.059 0.001 0.000 1.267 100 L HN 0.806 nan 8.230 nan 0.000 0.457 101 A N -0.151 122.670 122.820 0.002 0.000 2.272 101 A HA 0.507 4.827 4.320 0.000 0.000 0.275 101 A C -0.167 177.418 177.584 0.002 0.000 1.096 101 A CA -0.126 51.912 52.037 0.002 0.000 0.822 101 A CB -0.064 18.937 19.000 0.002 0.000 1.088 101 A HN 0.838 nan 8.150 nan 0.000 0.495 102 E N -0.985 119.216 120.200 0.002 0.000 7.681 102 E HA -0.124 4.226 4.350 0.000 0.000 0.461 102 E C -0.737 175.864 176.600 0.002 0.000 0.454 102 E CA 0.469 56.870 56.400 0.002 0.000 0.808 102 E CB -0.156 29.544 29.700 0.001 0.000 0.972 102 E HN 0.742 nan 8.360 nan 0.000 0.263 103 R N 2.006 122.508 120.500 0.003 0.000 2.797 103 R HA 0.541 4.881 4.340 0.000 0.000 0.251 103 R C -0.054 176.248 176.300 0.003 0.000 1.107 103 R CA -1.121 54.981 56.100 0.003 0.000 1.084 103 R CB 0.786 31.088 30.300 0.004 0.000 1.205 103 R HN 0.323 nan 8.270 nan 0.000 0.515 104 R N 1.342 121.845 120.500 0.004 0.000 2.449 104 R HA 0.043 4.383 4.340 0.000 0.000 0.296 104 R C 0.075 176.378 176.300 0.004 0.000 1.047 104 R CA 0.224 56.326 56.100 0.004 0.000 1.018 104 R CB 0.388 30.691 30.300 0.005 0.000 0.962 104 R HN 0.294 nan 8.270 nan 0.000 0.428 105 R N 2.249 122.751 120.500 0.003 0.000 4.860 105 R HA 0.079 4.419 4.340 0.000 0.000 0.191 105 R C 0.705 177.007 176.300 0.004 0.000 1.936 105 R CA 0.121 56.223 56.100 0.003 0.000 1.609 105 R CB 0.247 30.549 30.300 0.003 0.000 1.392 105 R HN 0.845 nan 8.270 nan 0.000 0.844 106 G N 0.825 109.627 108.800 0.005 0.000 4.490 106 G HA2 -0.049 3.911 3.960 0.000 0.000 0.233 106 G HA3 -0.049 3.911 3.960 0.000 0.000 0.233 106 G C -0.023 174.881 174.900 0.007 0.000 1.027 106 G CA -0.005 45.099 45.100 0.006 0.000 0.829 106 G HN 0.477 nan 8.290 nan 0.000 0.343 107 D N -2.687 117.717 120.400 0.007 0.000 2.284 107 D HA 0.071 4.711 4.640 0.000 0.000 0.708 107 D C 1.253 177.558 176.300 0.007 0.000 0.639 107 D CA 0.860 54.864 54.000 0.008 0.000 1.234 107 D CB -1.048 39.758 40.800 0.009 0.000 1.368 107 D HN 1.329 nan 8.370 nan 0.000 0.350 108 G N 0.753 109.557 108.800 0.007 0.000 2.248 108 G HA2 0.235 4.195 3.960 0.000 0.000 0.263 108 G HA3 0.235 4.195 3.960 0.000 0.000 0.263 108 G C 0.292 175.196 174.900 0.007 0.000 1.082 108 G CA 0.341 45.445 45.100 0.006 0.000 0.863 108 G HN 1.163 nan 8.290 nan 0.000 0.495 109 A N 1.008 123.833 122.820 0.007 0.000 2.260 109 A HA 0.821 5.141 4.320 0.000 0.000 0.314 109 A C -1.512 176.076 177.584 0.007 0.000 1.257 109 A CA -1.525 50.516 52.037 0.008 0.000 0.871 109 A CB 1.242 20.248 19.000 0.009 0.000 1.166 109 A HN 0.256 nan 8.150 nan 0.000 0.522 110 P HA 0.254 nan 4.420 nan 0.000 0.271 110 P C -0.561 176.743 177.300 0.005 0.000 1.226 110 P CA 0.270 63.373 63.100 0.005 0.000 0.765 110 P CB 0.760 32.463 31.700 0.006 0.000 0.835 111 L N 2.490 123.715 121.223 0.004 0.000 2.400 111 L HA 0.846 5.186 4.340 0.000 0.000 0.264 111 L C 0.758 177.629 176.870 0.003 0.000 1.061 111 L CA -0.817 54.025 54.840 0.003 0.000 0.799 111 L CB 1.149 43.209 42.059 0.001 0.000 1.240 111 L HN 0.432 nan 8.230 nan 0.000 0.461 112 A N 0.603 123.424 122.820 0.003 0.000 2.529 112 A HA 0.824 5.144 4.320 0.000 0.000 0.296 112 A C -1.948 175.637 177.584 0.003 0.000 1.205 112 A CA -0.426 51.613 52.037 0.003 0.000 0.671 112 A CB 1.747 20.749 19.000 0.003 0.000 1.301 112 A HN 0.430 nan 8.150 nan 0.000 0.450 113 L N -0.201 121.025 121.223 0.004 0.000 2.381 113 L HA 0.828 5.168 4.340 0.000 0.000 0.268 113 L C -1.462 175.414 176.870 0.010 0.000 0.997 113 L CA -0.560 54.284 54.840 0.006 0.000 0.818 113 L CB 2.131 44.194 42.059 0.006 0.000 1.310 113 L HN 0.546 nan 8.230 nan 0.000 0.416 114 V N 3.961 123.883 119.914 0.014 0.000 2.577 114 V HA 0.578 4.698 4.120 0.000 0.000 0.303 114 V C -0.660 175.451 176.094 0.029 0.000 1.042 114 V CA -0.576 61.736 62.300 0.020 0.000 0.872 114 V CB 1.720 33.554 31.823 0.018 0.000 0.998 114 V HN 0.850 nan 8.190 nan 0.000 0.423 115 E N 3.046 123.268 120.200 0.036 0.000 2.312 115 E HA 0.494 4.844 4.350 0.000 0.000 0.267 115 E C -0.023 176.617 176.600 0.067 0.000 0.894 115 E CA -0.822 55.608 56.400 0.049 0.000 0.773 115 E CB 2.309 32.036 29.700 0.045 0.000 1.241 115 E HN 0.627 nan 8.360 nan 0.000 0.432 116 L N 2.910 124.184 121.223 0.085 0.000 2.675 116 L HA 0.047 4.387 4.340 0.000 0.000 0.238 116 L C -0.276 176.703 176.870 0.182 0.000 1.155 116 L CA 0.245 55.160 54.840 0.124 0.000 0.881 116 L CB -0.240 41.900 42.059 0.135 0.000 1.008 116 L HN 0.470 nan 8.230 nan 0.000 0.443 117 V N -0.844 119.153 119.914 0.137 0.000 3.713 117 V HA -0.299 3.821 4.120 0.000 0.000 0.529 117 V C -0.122 176.077 176.094 0.176 0.000 0.682 117 V CA 1.116 63.506 62.300 0.151 0.000 2.089 117 V CB -0.322 31.605 31.823 0.174 0.000 2.494 117 V HN 0.687 nan 8.190 nan 0.000 0.516 118 E N 0.000 120.275 120.200 0.124 0.000 2.725 118 E HA 0.000 4.350 4.350 0.000 0.000 0.291 118 E CA 0.000 56.439 56.400 0.065 0.000 0.976 118 E CB 0.000 29.713 29.700 0.021 0.000 0.812 118 E HN 0.000 nan 8.360 nan 0.000 0.440