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 3kir_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 0.000 176.367 176.300 0.112 0.000 0.893 2 R CA 0.000 56.151 56.100 0.085 0.000 0.921 2 R CB 0.000 30.326 30.300 0.043 0.000 0.687 3 H N 2.733 121.803 119.070 0.001 0.000 3.094 3 H HA 0.131 4.687 4.556 0.000 0.000 0.320 3 H C 0.504 175.833 175.328 0.002 0.000 1.000 3 H CA 0.957 57.005 56.048 0.001 0.000 1.413 3 H CB 0.449 30.211 29.762 0.001 0.000 1.405 3 H HN 0.441 nan 8.280 nan 0.000 0.586 4 L N 3.112 124.394 121.223 0.099 0.000 1.997 4 L HA -0.190 4.150 4.340 0.000 0.000 0.543 4 L C -0.979 175.912 176.870 0.034 0.000 1.001 4 L CA -0.006 54.869 54.840 0.059 0.000 1.210 4 L CB -0.497 41.599 42.059 0.062 0.000 1.886 4 L HN 0.946 nan 8.230 nan 0.000 0.996 5 K N 1.637 122.049 120.400 0.020 0.000 2.434 5 K HA 0.204 4.524 4.320 0.000 0.000 0.170 5 K C 0.007 176.612 176.600 0.008 0.000 1.738 5 K CA 0.616 56.910 56.287 0.012 0.000 1.027 5 K CB 0.299 32.803 32.500 0.006 0.000 1.595 5 K HN 0.830 nan 8.250 nan 0.000 0.546 6 S N -0.294 115.412 115.700 0.011 0.000 2.607 6 S HA 0.856 5.326 4.470 0.000 0.000 0.303 6 S C 0.364 174.972 174.600 0.014 0.000 1.086 6 S CA -0.470 57.735 58.200 0.009 0.000 0.995 6 S CB 2.638 65.842 63.200 0.006 0.000 1.084 6 S HN 0.141 nan 8.310 nan 0.000 0.507 7 G N 0.084 108.892 108.800 0.012 0.000 2.597 7 G HA2 0.726 4.686 3.960 0.000 0.000 0.317 7 G HA3 0.726 4.686 3.960 0.000 0.000 0.317 7 G C -1.191 173.720 174.900 0.019 0.000 1.230 7 G CA -1.057 44.052 45.100 0.015 0.000 0.996 7 G HN 0.728 nan 8.290 nan 0.000 0.490 8 R N -0.502 120.011 120.500 0.022 0.000 1.562 8 R HA -0.071 4.269 4.340 0.000 0.000 0.403 8 R C -0.065 176.261 176.300 0.043 0.000 1.090 8 R CA -0.256 55.863 56.100 0.031 0.000 0.550 8 R CB -1.857 28.464 30.300 0.035 0.000 2.230 8 R HN 1.123 nan 8.270 nan 0.000 0.491 9 K N 2.622 123.049 120.400 0.044 0.000 2.355 9 K HA 0.567 4.887 4.320 0.000 0.000 0.270 9 K C -0.280 176.363 176.600 0.071 0.000 1.003 9 K CA -0.175 56.141 56.287 0.048 0.000 0.957 9 K CB 0.986 33.510 32.500 0.041 0.000 0.939 9 K HN 0.421 nan 8.250 nan 0.000 0.482 10 L N 2.363 123.616 121.223 0.049 0.000 2.811 10 L HA 0.213 4.553 4.340 0.000 0.000 0.251 10 L C -0.807 176.059 176.870 -0.007 0.000 0.971 10 L CA -0.773 54.089 54.840 0.035 0.000 0.990 10 L CB 1.215 43.289 42.059 0.026 0.000 1.320 10 L HN 0.799 nan 8.230 nan 0.000 0.473 11 N N 2.827 121.514 118.700 -0.022 0.000 2.413 11 N HA 0.599 5.339 4.740 0.000 0.000 0.266 11 N C -0.266 175.174 175.510 -0.116 0.000 1.238 11 N CA -0.087 52.929 53.050 -0.056 0.000 0.972 11 N CB 1.146 39.601 38.487 -0.054 0.000 1.210 11 N HN 0.571 nan 8.380 nan 0.000 0.547 12 R N -1.540 118.858 120.500 -0.169 0.000 3.787 12 R HA -0.221 4.119 4.340 0.000 0.000 0.522 12 R C -0.579 175.595 176.300 -0.210 0.000 0.298 12 R CA 0.535 56.444 56.100 -0.318 0.000 1.623 12 R CB -1.469 28.543 30.300 -0.480 0.000 1.117 12 R HN 0.902 nan 8.270 nan 0.000 0.540 13 H N -0.458 118.544 119.070 -0.113 0.000 2.544 13 H HA 0.446 5.002 4.556 0.000 0.000 0.365 13 H C 1.199 176.505 175.328 -0.036 0.000 1.268 13 H CA -0.390 55.625 56.048 -0.055 0.000 1.400 13 H CB 0.687 30.426 29.762 -0.039 0.000 1.538 13 H HN 0.658 nan 8.280 nan 0.000 0.597 14 S N 0.509 116.324 115.700 0.192 0.000 2.377 14 S HA -0.352 4.118 4.470 0.000 0.000 0.224 14 S C 2.340 177.003 174.600 0.106 0.000 1.042 14 S CA 1.931 60.187 58.200 0.092 0.000 1.086 14 S CB -1.328 61.912 63.200 0.067 0.000 0.995 14 S HN 0.828 nan 8.310 nan 0.000 0.428 15 S N 1.730 117.585 115.700 0.259 0.000 2.378 15 S HA -0.386 4.084 4.470 0.000 0.000 0.229 15 S C 1.930 176.580 174.600 0.085 0.000 1.052 15 S CA 2.218 60.530 58.200 0.186 0.000 1.084 15 S CB -1.127 62.220 63.200 0.244 0.000 0.950 15 S HN 0.841 nan 8.310 nan 0.000 0.440 16 H N 0.729 119.721 119.070 -0.131 0.000 2.299 16 H HA 0.087 4.643 4.556 0.000 0.000 0.302 16 H C 2.533 177.670 175.328 -0.319 0.000 1.078 16 H CA 1.782 57.634 56.048 -0.327 0.000 1.323 16 H CB -0.283 29.043 29.762 -0.727 0.000 1.381 16 H HN 0.388 nan 8.280 nan 0.000 0.498 17 R N 0.296 120.714 120.500 -0.136 0.000 2.117 17 R HA -0.149 4.191 4.340 0.000 0.000 0.243 17 R C 2.393 178.320 176.300 -0.622 0.000 1.143 17 R CA 1.573 57.466 56.100 -0.344 0.000 0.968 17 R CB -0.376 29.719 30.300 -0.341 0.000 0.863 17 R HN 0.475 nan 8.270 nan 0.000 0.444 18 L N 0.036 121.025 121.223 -0.390 0.000 2.005 18 L HA -0.122 4.218 4.340 0.000 0.000 0.207 18 L C 2.426 179.138 176.870 -0.264 0.000 1.072 18 L CA 1.596 56.235 54.840 -0.336 0.000 0.744 18 L CB -0.557 41.421 42.059 -0.135 0.000 0.895 18 L HN 0.332 nan 8.230 nan 0.000 0.433 19 A N -0.100 122.596 122.820 -0.208 0.000 1.948 19 A HA -0.287 4.033 4.320 0.000 0.000 0.220 19 A C 2.122 179.596 177.584 -0.183 0.000 1.177 19 A CA 2.002 53.937 52.037 -0.170 0.000 0.636 19 A CB -0.843 18.029 19.000 -0.214 0.000 0.815 19 A HN 0.484 nan 8.150 nan 0.000 0.449 20 L N -0.795 120.259 121.223 -0.282 0.000 1.955 20 L HA -0.205 4.135 4.340 0.000 0.000 0.213 20 L C 2.373 179.239 176.870 -0.006 0.000 1.072 20 L CA 2.207 56.941 54.840 -0.178 0.000 0.755 20 L CB -1.215 40.724 42.059 -0.200 0.000 0.888 20 L HN 0.563 nan 8.230 nan 0.000 0.432 21 Y N -0.421 119.779 120.300 -0.166 0.000 2.102 21 Y HA -0.359 4.191 4.550 0.000 0.000 0.280 21 Y C 2.775 178.714 175.900 0.065 0.000 1.178 21 Y CA 1.277 59.239 58.100 -0.230 0.000 1.146 21 Y CB -0.350 37.591 38.460 -0.865 0.000 0.968 21 Y HN 0.254 nan 8.280 nan 0.000 0.504 22 R N 0.438 121.081 120.500 0.239 0.000 2.070 22 R HA -0.176 4.164 4.340 0.000 0.000 0.232 22 R C 1.902 178.310 176.300 0.179 0.000 1.138 22 R CA 1.942 58.225 56.100 0.304 0.000 0.936 22 R CB -0.607 29.802 30.300 0.182 0.000 0.839 22 R HN 0.497 nan 8.270 nan 0.000 0.429 23 N N 0.164 118.917 118.700 0.088 0.000 2.192 23 N HA -0.211 4.529 4.740 0.000 0.000 0.188 23 N C 1.877 177.435 175.510 0.081 0.000 1.013 23 N CA 1.001 54.084 53.050 0.055 0.000 0.863 23 N CB 0.012 38.504 38.487 0.007 0.000 0.990 23 N HN 0.344 nan 8.380 nan 0.000 0.430 24 Q N 0.546 120.418 119.800 0.120 0.000 2.033 24 Q HA -0.014 4.326 4.340 0.000 0.000 0.196 24 Q C 2.418 178.497 176.000 0.132 0.000 0.970 24 Q CA 1.094 56.973 55.803 0.127 0.000 0.828 24 Q CB -0.183 28.646 28.738 0.152 0.000 0.895 24 Q HN 0.386 nan 8.270 nan 0.000 0.440 25 A N 2.069 125.005 122.820 0.194 0.000 1.892 25 A HA -0.262 4.058 4.320 0.000 0.000 0.218 25 A C 2.043 179.662 177.584 0.058 0.000 1.188 25 A CA 1.857 53.978 52.037 0.139 0.000 0.631 25 A CB -0.488 18.616 19.000 0.174 0.000 0.822 25 A HN 0.230 nan 8.150 nan 0.000 0.447 26 K N -0.237 120.197 120.400 0.057 0.000 2.044 26 K HA -0.147 4.173 4.320 0.000 0.000 0.210 26 K C 2.448 179.028 176.600 -0.033 0.000 1.049 26 K CA 1.715 58.004 56.287 0.003 0.000 0.927 26 K CB -0.314 32.190 32.500 0.007 0.000 0.713 26 K HN 0.465 nan 8.250 nan 0.000 0.443 27 S N 1.536 117.236 115.700 0.000 0.000 2.343 27 S HA -0.120 4.350 4.470 0.000 0.000 0.219 27 S C 1.782 176.376 174.600 -0.010 0.000 1.033 27 S CA 0.918 59.114 58.200 -0.007 0.000 1.014 27 S CB -0.315 62.943 63.200 0.097 0.000 0.915 27 S HN 0.281 nan 8.310 nan 0.000 0.435 28 L N 0.653 121.903 121.223 0.044 0.000 2.261 28 L HA -0.058 4.282 4.340 0.000 0.000 0.216 28 L C 0.842 177.723 176.870 0.019 0.000 1.114 28 L CA 1.303 56.175 54.840 0.054 0.000 0.777 28 L CB -0.219 41.877 42.059 0.061 0.000 0.910 28 L HN 0.278 nan 8.230 nan 0.000 0.440 29 L N -1.077 120.134 121.223 -0.019 0.000 2.791 29 L HA 0.107 4.447 4.340 0.000 0.000 0.239 29 L C 1.376 178.201 176.870 -0.075 0.000 1.203 29 L CA 0.597 55.419 54.840 -0.029 0.000 1.002 29 L CB 0.230 42.271 42.059 -0.030 0.000 1.295 29 L HN 0.012 nan 8.230 nan 0.000 0.504 30 T N -3.091 111.367 114.554 -0.161 0.000 3.048 30 T HA 0.158 4.508 4.350 0.000 0.000 0.254 30 T C 1.245 175.767 174.700 -0.296 0.000 0.942 30 T CA 0.122 62.046 62.100 -0.294 0.000 0.931 30 T CB 0.254 68.813 68.868 -0.515 0.000 1.220 30 T HN 0.187 nan 8.240 nan 0.000 0.503 31 H N -0.084 119.003 119.070 0.027 0.000 2.874 31 H HA 0.400 4.956 4.556 0.000 0.000 0.264 31 H C 2.064 177.412 175.328 0.032 0.000 1.007 31 H CA 0.633 56.697 56.048 0.027 0.000 1.207 31 H CB 0.536 30.313 29.762 0.025 0.000 1.487 31 H HN 0.478 nan 8.280 nan 0.000 0.505 32 G N 1.497 110.367 108.800 0.117 0.000 2.480 32 G HA2 -0.357 3.603 3.960 0.000 0.000 0.246 32 G HA3 -0.357 3.603 3.960 0.000 0.000 0.246 32 G C 0.375 175.334 174.900 0.099 0.000 1.073 32 G CA 0.647 45.805 45.100 0.097 0.000 0.643 32 G HN 0.363 nan 8.290 nan 0.000 0.525 33 R N -0.139 120.429 120.500 0.113 0.000 2.502 33 R HA 0.758 5.098 4.340 0.000 0.000 0.300 33 R C -0.483 175.873 176.300 0.094 0.000 0.984 33 R CA -0.525 55.627 56.100 0.087 0.000 0.882 33 R CB 1.555 31.894 30.300 0.064 0.000 1.180 33 R HN 0.193 nan 8.270 nan 0.000 0.444 34 I N 1.523 122.143 120.570 0.083 0.000 2.740 34 I HA 0.504 4.674 4.170 0.000 0.000 0.303 34 I C -0.302 175.848 176.117 0.056 0.000 1.044 34 I CA -0.581 60.768 61.300 0.081 0.000 1.064 34 I CB 2.587 40.642 38.000 0.093 0.000 1.249 34 I HN 0.552 nan 8.210 nan 0.000 0.433 35 T N 3.419 118.001 114.554 0.045 0.000 2.864 35 T HA 0.588 4.938 4.350 0.000 0.000 0.299 35 T C 0.148 174.870 174.700 0.036 0.000 1.011 35 T CA -0.576 61.544 62.100 0.035 0.000 0.975 35 T CB 1.497 70.379 68.868 0.023 0.000 0.962 35 T HN 0.819 nan 8.240 nan 0.000 0.448 36 T N -0.929 113.648 114.554 0.038 0.000 2.565 36 T HA 0.712 5.062 4.350 0.000 0.000 0.266 36 T C 0.304 175.024 174.700 0.033 0.000 0.905 36 T CA -0.582 61.541 62.100 0.039 0.000 1.122 36 T CB 0.895 69.793 68.868 0.050 0.000 1.437 36 T HN 0.547 nan 8.240 nan 0.000 0.506 37 T N -0.363 114.212 114.554 0.034 0.000 2.910 37 T HA 0.408 4.758 4.350 0.000 0.000 0.293 37 T C 1.546 176.264 174.700 0.030 0.000 1.015 37 T CA -0.242 61.875 62.100 0.029 0.000 1.094 37 T CB 0.685 69.570 68.868 0.028 0.000 0.968 37 T HN 0.477 nan 8.240 nan 0.000 0.521 38 V N 4.163 124.091 119.914 0.024 0.000 2.220 38 V HA -0.139 3.981 4.120 0.000 0.000 0.250 38 V C -0.349 175.760 176.094 0.025 0.000 1.056 38 V CA 2.247 64.560 62.300 0.022 0.000 1.016 38 V CB -1.736 30.098 31.823 0.018 0.000 0.639 38 V HN 0.791 nan 8.190 nan 0.000 0.446 39 P HA -0.179 nan 4.420 nan 0.000 0.214 39 P C 1.651 178.976 177.300 0.041 0.000 1.163 39 P CA 1.586 64.703 63.100 0.030 0.000 0.889 39 P CB -0.140 31.578 31.700 0.030 0.000 0.790 40 K N -0.668 119.764 120.400 0.053 0.000 2.113 40 K HA -0.162 4.158 4.320 0.000 0.000 0.208 40 K C 2.052 178.688 176.600 0.061 0.000 1.047 40 K CA 1.673 58.008 56.287 0.079 0.000 0.928 40 K CB -0.657 31.891 32.500 0.080 0.000 0.716 40 K HN 0.105 nan 8.250 nan 0.000 0.446 41 A N 2.052 124.898 122.820 0.043 0.000 1.832 41 A HA -0.162 4.158 4.320 0.000 0.000 0.214 41 A C 1.849 179.442 177.584 0.014 0.000 1.204 41 A CA 1.352 53.409 52.037 0.034 0.000 0.606 41 A CB -0.372 18.648 19.000 0.034 0.000 0.849 41 A HN 0.186 nan 8.150 nan 0.000 0.445 42 K N -0.428 119.979 120.400 0.012 0.000 2.242 42 K HA -0.257 4.063 4.320 0.000 0.000 0.206 42 K C 1.904 178.491 176.600 -0.021 0.000 1.045 42 K CA 1.800 58.089 56.287 0.002 0.000 0.930 42 K CB -0.104 32.400 32.500 0.006 0.000 0.726 42 K HN 0.543 nan 8.250 nan 0.000 0.462 43 E N 1.124 121.300 120.200 -0.040 0.000 2.060 43 E HA -0.061 4.289 4.350 0.000 0.000 0.189 43 E C 1.774 178.242 176.600 -0.221 0.000 0.974 43 E CA 0.329 56.652 56.400 -0.129 0.000 0.808 43 E CB -0.153 29.482 29.700 -0.109 0.000 0.768 43 E HN 0.102 nan 8.360 nan 0.000 0.453 44 L N 1.255 122.386 121.223 -0.152 0.000 2.129 44 L HA -0.215 4.125 4.340 0.000 0.000 0.212 44 L C 2.111 178.991 176.870 0.016 0.000 1.087 44 L CA 1.766 56.564 54.840 -0.070 0.000 0.757 44 L CB -0.667 41.414 42.059 0.037 0.000 0.896 44 L HN 0.183 nan 8.230 nan 0.000 0.434 45 R N -0.080 120.419 120.500 -0.001 0.000 2.292 45 R HA -0.216 4.124 4.340 0.000 0.000 0.216 45 R C 2.172 178.491 176.300 0.033 0.000 1.071 45 R CA 2.323 58.435 56.100 0.019 0.000 0.838 45 R CB -1.087 29.219 30.300 0.009 0.000 0.800 45 R HN 0.425 nan 8.270 nan 0.000 0.434 46 G N -0.378 108.436 108.800 0.022 0.000 2.532 46 G HA2 -0.315 3.645 3.960 0.000 0.000 0.222 46 G HA3 -0.315 3.645 3.960 0.000 0.000 0.222 46 G C 1.232 176.184 174.900 0.087 0.000 1.102 46 G CA 0.915 46.040 45.100 0.041 0.000 0.742 46 G HN 0.474 nan 8.290 nan 0.000 0.577 47 F N 0.744 120.632 119.950 -0.104 0.000 2.234 47 F HA 0.078 4.605 4.527 0.000 0.000 0.296 47 F C 2.545 178.340 175.800 -0.010 0.000 1.089 47 F CA 0.809 58.760 58.000 -0.082 0.000 1.343 47 F CB -0.199 38.681 39.000 -0.199 0.000 1.040 47 F HN 0.009 nan 8.300 nan 0.000 0.498 48 V N 0.444 120.314 119.914 -0.074 0.000 2.323 48 V HA -0.262 3.858 4.120 0.000 0.000 0.244 48 V C 1.995 177.976 176.094 -0.188 0.000 1.041 48 V CA 2.129 64.322 62.300 -0.177 0.000 1.025 48 V CB -0.726 31.063 31.823 -0.056 0.000 0.656 48 V HN 0.191 nan 8.190 nan 0.000 0.451 49 D N -0.494 119.851 120.400 -0.092 0.000 2.177 49 D HA -0.283 4.357 4.640 0.000 0.000 0.189 49 D C 2.066 178.273 176.300 -0.154 0.000 1.002 49 D CA 2.171 56.115 54.000 -0.093 0.000 0.845 49 D CB -0.447 40.403 40.800 0.084 0.000 0.960 49 D HN 0.633 nan 8.370 nan 0.000 0.447 50 H N -0.453 118.523 119.070 -0.157 0.000 2.362 50 H HA -0.154 4.402 4.556 0.000 0.000 0.294 50 H C 1.808 177.025 175.328 -0.185 0.000 1.113 50 H CA 1.456 57.409 56.048 -0.158 0.000 1.253 50 H CB -0.383 29.297 29.762 -0.136 0.000 1.363 50 H HN 0.071 nan 8.280 nan 0.000 0.494 51 L N -0.273 120.733 121.223 -0.362 0.000 2.072 51 L HA -0.124 4.216 4.340 0.000 0.000 0.205 51 L C 2.408 179.099 176.870 -0.299 0.000 1.079 51 L CA 0.841 55.468 54.840 -0.355 0.000 0.752 51 L CB -0.598 41.272 42.059 -0.315 0.000 0.906 51 L HN 0.350 nan 8.230 nan 0.000 0.436 52 I N -0.666 119.689 120.570 -0.358 0.000 2.076 52 I HA -0.356 3.814 4.170 0.000 0.000 0.237 52 I C 2.607 178.421 176.117 -0.506 0.000 1.059 52 I CA 1.732 62.755 61.300 -0.463 0.000 1.317 52 I CB -1.373 36.154 38.000 -0.788 0.000 1.037 52 I HN 0.434 nan 8.210 nan 0.000 0.398 53 H N 0.879 119.533 119.070 -0.694 0.000 2.390 53 H HA -0.199 4.357 4.556 0.000 0.000 0.298 53 H C 2.188 177.319 175.328 -0.327 0.000 1.106 53 H CA 1.645 57.421 56.048 -0.453 0.000 1.297 53 H CB -0.178 29.430 29.762 -0.257 0.000 1.375 53 H HN 0.162 nan 8.280 nan 0.000 0.509 54 L N 0.600 121.712 121.223 -0.185 0.000 2.201 54 L HA -0.045 4.295 4.340 0.000 0.000 0.212 54 L C 2.703 179.423 176.870 -0.249 0.000 1.105 54 L CA 1.418 56.144 54.840 -0.189 0.000 0.775 54 L CB -0.611 41.260 42.059 -0.314 0.000 0.913 54 L HN 0.316 nan 8.230 nan 0.000 0.440 55 A N -1.086 121.535 122.820 -0.333 0.000 1.968 55 A HA -0.160 4.160 4.320 0.000 0.000 0.217 55 A C 2.256 179.390 177.584 -0.750 0.000 1.169 55 A CA 1.273 52.879 52.037 -0.718 0.000 0.638 55 A CB -0.280 18.512 19.000 -0.347 0.000 0.812 55 A HN 0.380 nan 8.150 nan 0.000 0.446 56 K N 0.230 120.356 120.400 -0.455 0.000 1.987 56 K HA -0.186 4.134 4.320 0.000 0.000 0.216 56 K C 1.168 177.573 176.600 -0.325 0.000 1.051 56 K CA 1.736 57.811 56.287 -0.354 0.000 0.942 56 K CB -0.280 32.010 32.500 -0.350 0.000 0.722 56 K HN 0.633 nan 8.250 nan 0.000 0.444 57 R N 1.254 121.586 120.500 -0.281 0.000 4.886 57 R HA 0.098 4.438 4.340 0.000 0.000 0.181 57 R C 0.630 176.806 176.300 -0.207 0.000 1.989 57 R CA 0.252 56.246 56.100 -0.177 0.000 1.623 57 R CB -0.755 29.494 30.300 -0.085 0.000 1.383 57 R HN 0.102 nan 8.270 nan 0.000 0.847 58 G N 1.905 110.503 108.800 -0.335 0.000 3.311 58 G HA2 -0.218 3.742 3.960 0.000 0.000 0.207 58 G HA3 -0.218 3.742 3.960 0.000 0.000 0.207 58 G C -0.055 174.814 174.900 -0.053 0.000 1.195 58 G CA -0.158 44.697 45.100 -0.407 0.000 1.429 58 G HN 0.751 nan 8.290 nan 0.000 0.523 59 D N -0.573 119.832 120.400 0.009 0.000 2.372 59 D HA -0.008 4.632 4.640 0.000 0.000 0.243 59 D C 1.600 177.994 176.300 0.156 0.000 1.297 59 D CA -0.906 53.141 54.000 0.079 0.000 0.958 59 D CB 0.481 41.323 40.800 0.070 0.000 1.114 59 D HN -0.043 nan 8.370 nan 0.000 0.496 60 L N -0.132 121.173 121.223 0.137 0.000 1.994 60 L HA -0.198 4.142 4.340 0.000 0.000 0.208 60 L C 2.452 179.420 176.870 0.162 0.000 1.071 60 L CA 1.848 56.770 54.840 0.137 0.000 0.745 60 L CB -1.049 41.068 42.059 0.098 0.000 0.892 60 L HN 0.619 nan 8.230 nan 0.000 0.431 61 H N -0.647 118.459 119.070 0.060 0.000 2.321 61 H HA -0.247 4.309 4.556 0.000 0.000 0.295 61 H C 1.944 177.316 175.328 0.073 0.000 1.102 61 H CA 1.622 57.702 56.048 0.053 0.000 1.266 61 H CB 0.217 30.004 29.762 0.042 0.000 1.363 61 H HN 0.525 nan 8.280 nan 0.000 0.492 62 A N 1.161 124.045 122.820 0.107 0.000 1.940 62 A HA -0.202 4.118 4.320 0.000 0.000 0.219 62 A C 2.519 180.206 177.584 0.173 0.000 1.176 62 A CA 1.527 53.611 52.037 0.077 0.000 0.631 62 A CB -0.685 18.369 19.000 0.089 0.000 0.814 62 A HN 0.445 nan 8.150 nan 0.000 0.446 63 R N -0.428 120.220 120.500 0.248 0.000 2.088 63 R HA -0.143 4.197 4.340 0.000 0.000 0.232 63 R C 2.414 178.668 176.300 -0.077 0.000 1.136 63 R CA 1.766 57.881 56.100 0.025 0.000 0.926 63 R CB -0.313 29.950 30.300 -0.061 0.000 0.837 63 R HN 0.517 nan 8.270 nan 0.000 0.429 64 R N 0.099 120.567 120.500 -0.054 0.000 2.170 64 R HA -0.178 4.162 4.340 0.000 0.000 0.242 64 R C 2.197 178.437 176.300 -0.100 0.000 1.145 64 R CA 1.099 57.155 56.100 -0.072 0.000 0.984 64 R CB -0.323 29.956 30.300 -0.036 0.000 0.869 64 R HN 0.194 nan 8.270 nan 0.000 0.455 65 L N -0.255 120.885 121.223 -0.137 0.000 2.023 65 L HA -0.096 4.244 4.340 0.000 0.000 0.205 65 L C 2.250 179.083 176.870 -0.061 0.000 1.073 65 L CA 1.340 56.105 54.840 -0.126 0.000 0.745 65 L CB -0.569 41.388 42.059 -0.171 0.000 0.900 65 L HN -0.102 nan 8.230 nan 0.000 0.435 66 V N -0.509 119.374 119.914 -0.051 0.000 2.490 66 V HA -0.254 3.866 4.120 0.000 0.000 0.250 66 V C 2.436 178.488 176.094 -0.070 0.000 1.061 66 V CA 0.845 63.111 62.300 -0.056 0.000 1.064 66 V CB -0.500 31.317 31.823 -0.010 0.000 0.670 66 V HN 0.321 nan 8.190 nan 0.000 0.461 67 L N 0.017 121.186 121.223 -0.089 0.000 2.187 67 L HA -0.168 4.172 4.340 0.000 0.000 0.213 67 L C 2.572 179.416 176.870 -0.043 0.000 1.100 67 L CA 1.878 56.667 54.840 -0.086 0.000 0.765 67 L CB -1.106 40.898 42.059 -0.093 0.000 0.904 67 L HN 0.355 nan 8.230 nan 0.000 0.437 68 R N -0.450 120.036 120.500 -0.024 0.000 2.081 68 R HA -0.179 4.161 4.340 0.000 0.000 0.235 68 R C 1.751 178.073 176.300 0.036 0.000 1.131 68 R CA 1.916 58.021 56.100 0.008 0.000 0.960 68 R CB -0.063 30.250 30.300 0.022 0.000 0.856 68 R HN 0.432 nan 8.270 nan 0.000 0.436 69 D N -0.215 120.212 120.400 0.046 0.000 2.202 69 D HA 0.040 4.680 4.640 0.000 0.000 0.214 69 D C 0.321 176.660 176.300 0.065 0.000 0.967 69 D CA 0.672 54.733 54.000 0.101 0.000 0.871 69 D CB 0.153 41.038 40.800 0.141 0.000 1.020 69 D HN 0.001 nan 8.370 nan 0.000 0.474 70 L N 0.738 121.965 121.223 0.006 0.000 2.418 70 L HA 0.320 4.660 4.340 0.000 0.000 0.265 70 L C 0.952 177.809 176.870 -0.021 0.000 1.143 70 L CA -0.222 54.612 54.840 -0.009 0.000 0.809 70 L CB 1.066 43.098 42.059 -0.044 0.000 1.124 70 L HN -0.118 nan 8.230 nan 0.000 0.456 71 Q N -0.156 119.631 119.800 -0.021 0.000 2.353 71 Q HA 0.059 4.399 4.340 0.000 0.000 0.240 71 Q C -0.202 175.773 176.000 -0.042 0.000 0.868 71 Q CA 0.038 55.825 55.803 -0.027 0.000 0.944 71 Q CB 0.532 29.262 28.738 -0.013 0.000 1.104 71 Q HN 0.572 nan 8.270 nan 0.000 0.531 72 D N -0.055 120.317 120.400 -0.045 0.000 2.346 72 D HA -0.007 4.633 4.640 0.000 0.000 0.260 72 D C 0.975 177.231 176.300 -0.073 0.000 1.252 72 D CA 0.082 54.051 54.000 -0.051 0.000 0.895 72 D CB 1.323 42.095 40.800 -0.047 0.000 1.097 72 D HN -0.020 nan 8.370 nan 0.000 0.489 73 V N 4.686 124.557 119.914 -0.073 0.000 2.332 73 V HA -0.275 3.845 4.120 0.000 0.000 0.248 73 V C 2.334 178.370 176.094 -0.096 0.000 1.055 73 V CA 1.526 63.769 62.300 -0.095 0.000 1.038 73 V CB -0.465 31.312 31.823 -0.076 0.000 0.651 73 V HN 0.467 nan 8.190 nan 0.000 0.450 74 K N 0.006 120.365 120.400 -0.068 0.000 2.020 74 K HA -0.147 4.173 4.320 0.000 0.000 0.212 74 K C 2.081 178.644 176.600 -0.063 0.000 1.050 74 K CA 1.398 57.651 56.287 -0.057 0.000 0.929 74 K CB -0.838 31.638 32.500 -0.041 0.000 0.714 74 K HN 0.232 nan 8.250 nan 0.000 0.443 75 L N 0.510 121.694 121.223 -0.065 0.000 2.042 75 L HA -0.153 4.187 4.340 0.000 0.000 0.210 75 L C 2.132 178.955 176.870 -0.079 0.000 1.076 75 L CA 1.522 56.323 54.840 -0.064 0.000 0.749 75 L CB -0.758 41.263 42.059 -0.063 0.000 0.893 75 L HN 0.076 nan 8.230 nan 0.000 0.432 76 V N 0.193 120.031 119.914 -0.126 0.000 2.287 76 V HA -0.309 3.811 4.120 0.000 0.000 0.248 76 V C 2.848 178.803 176.094 -0.232 0.000 1.053 76 V CA 1.749 63.918 62.300 -0.219 0.000 1.027 76 V CB -0.287 31.345 31.823 -0.319 0.000 0.646 76 V HN 0.479 nan 8.190 nan 0.000 0.447 77 R N -0.238 120.158 120.500 -0.173 0.000 2.088 77 R HA -0.245 4.095 4.340 0.000 0.000 0.232 77 R C 2.452 178.754 176.300 0.004 0.000 1.136 77 R CA 2.196 58.241 56.100 -0.092 0.000 0.926 77 R CB -0.577 29.686 30.300 -0.063 0.000 0.837 77 R HN 0.479 nan 8.270 nan 0.000 0.429 78 K N 0.994 121.391 120.400 -0.006 0.000 2.189 78 K HA -0.204 4.116 4.320 0.000 0.000 0.207 78 K C 2.062 178.696 176.600 0.055 0.000 1.046 78 K CA 1.359 57.657 56.287 0.018 0.000 0.928 78 K CB -0.172 32.327 32.500 -0.002 0.000 0.720 78 K HN 0.198 nan 8.250 nan 0.000 0.458 79 L N -0.050 121.217 121.223 0.073 0.000 1.993 79 L HA -0.134 4.206 4.340 0.000 0.000 0.206 79 L C 2.224 179.247 176.870 0.256 0.000 1.074 79 L CA 1.497 56.423 54.840 0.144 0.000 0.746 79 L CB -0.406 41.746 42.059 0.155 0.000 0.896 79 L HN 0.268 nan 8.230 nan 0.000 0.435 80 F N 0.432 120.360 119.950 -0.037 0.000 2.069 80 F HA -0.309 4.218 4.527 0.000 0.000 0.298 80 F C 2.438 178.225 175.800 -0.022 0.000 1.113 80 F CA 1.185 59.164 58.000 -0.034 0.000 1.214 80 F CB -0.186 38.792 39.000 -0.036 0.000 0.978 80 F HN 0.278 nan 8.300 nan 0.000 0.474 81 D N -0.324 120.188 120.400 0.187 0.000 2.137 81 D HA -0.089 4.551 4.640 0.000 0.000 0.202 81 D C 1.875 178.204 176.300 0.048 0.000 0.970 81 D CA 1.201 55.254 54.000 0.089 0.000 0.837 81 D CB -0.290 40.549 40.800 0.066 0.000 0.981 81 D HN 0.430 nan 8.370 nan 0.000 0.475 82 E N 0.170 120.400 120.200 0.049 0.000 2.083 82 E HA 0.031 4.381 4.350 0.000 0.000 0.193 82 E C 2.256 178.871 176.600 0.024 0.000 0.950 82 E CA -0.276 56.139 56.400 0.024 0.000 0.849 82 E CB 0.319 30.031 29.700 0.020 0.000 0.827 82 E HN -0.002 nan 8.360 nan 0.000 0.465 83 I N 2.283 122.888 120.570 0.057 0.000 2.044 83 I HA -0.326 3.844 4.170 0.000 0.000 0.234 83 I C 2.711 178.910 176.117 0.136 0.000 1.031 83 I CA 1.709 63.070 61.300 0.101 0.000 1.305 83 I CB -1.689 36.385 38.000 0.123 0.000 1.026 83 I HN 0.093 nan 8.210 nan 0.000 0.392 84 A N 1.742 124.637 122.820 0.125 0.000 1.894 84 A HA -0.228 4.092 4.320 0.000 0.000 0.220 84 A C 0.377 178.013 177.584 0.087 0.000 1.237 84 A CA 2.886 54.989 52.037 0.110 0.000 0.660 84 A CB -2.364 16.588 19.000 -0.080 0.000 0.835 84 A HN 0.339 nan 8.150 nan 0.000 0.461 85 P HA -0.223 nan 4.420 nan 0.000 0.217 85 P C 1.194 178.431 177.300 -0.104 0.000 1.162 85 P CA 1.892 64.965 63.100 -0.045 0.000 0.901 85 P CB -0.245 31.428 31.700 -0.044 0.000 0.793 86 R N -2.818 117.551 120.500 -0.218 0.000 2.388 86 R HA -0.176 4.164 4.340 0.000 0.000 0.233 86 R C 1.207 177.101 176.300 -0.676 0.000 1.156 86 R CA 1.242 57.074 56.100 -0.446 0.000 1.036 86 R CB -0.514 29.452 30.300 -0.556 0.000 0.847 86 R HN 0.393 nan 8.270 nan 0.000 0.483 87 Y N -2.172 118.151 120.300 0.039 0.000 2.845 87 Y HA 0.222 4.772 4.550 0.000 0.000 0.144 87 Y C 1.773 177.688 175.900 0.025 0.000 0.890 87 Y CA -0.695 57.449 58.100 0.073 0.000 1.725 87 Y CB -0.372 38.225 38.460 0.228 0.000 1.172 87 Y HN -0.283 nan 8.280 nan 0.000 0.385 88 R N 0.167 120.790 120.500 0.205 0.000 4.136 88 R HA -0.275 4.065 4.340 0.000 0.000 0.379 88 R C 0.103 176.428 176.300 0.042 0.000 0.755 88 R CA 2.349 58.485 56.100 0.060 0.000 1.761 88 R CB -1.854 28.449 30.300 0.005 0.000 2.255 88 R HN 0.650 nan 8.270 nan 0.000 0.465 89 D N -0.179 120.251 120.400 0.050 0.000 2.407 89 D HA 0.079 4.719 4.640 0.000 0.000 0.208 89 D C 0.583 176.900 176.300 0.028 0.000 1.083 89 D CA -0.071 53.944 54.000 0.024 0.000 0.844 89 D CB 0.193 40.996 40.800 0.005 0.000 0.967 89 D HN 0.256 nan 8.370 nan 0.000 0.506 90 R N 1.537 122.076 120.500 0.065 0.000 2.312 90 R HA 0.157 4.497 4.340 0.000 0.000 0.311 90 R C -0.340 175.915 176.300 -0.076 0.000 1.004 90 R CA -0.315 55.785 56.100 -0.001 0.000 0.902 90 R CB 0.741 31.074 30.300 0.055 0.000 1.073 90 R HN -0.193 nan 8.270 nan 0.000 0.457 91 Q N 3.069 122.802 119.800 -0.111 0.000 2.569 91 Q HA 0.222 4.562 4.340 0.000 0.000 0.226 91 Q C 0.139 176.032 176.000 -0.179 0.000 1.136 91 Q CA 0.095 55.854 55.803 -0.073 0.000 0.947 91 Q CB 1.449 30.175 28.738 -0.020 0.000 1.218 91 Q HN 1.011 nan 8.270 nan 0.000 0.547 92 G N 0.558 109.143 108.800 -0.358 0.000 2.860 92 G HA2 -0.057 3.903 3.960 0.000 0.000 0.553 92 G HA3 -0.057 3.903 3.960 0.000 0.000 0.553 92 G C 0.368 174.870 174.900 -0.663 0.000 1.439 92 G CA 0.011 44.875 45.100 -0.393 0.000 0.879 92 G HN 1.102 nan 8.290 nan 0.000 0.545 93 G N -1.704 106.905 108.800 -0.317 0.000 2.324 93 G HA2 -0.037 3.923 3.960 0.000 0.000 0.292 93 G HA3 -0.037 3.923 3.960 0.000 0.000 0.292 93 G C 0.433 175.174 174.900 -0.265 0.000 1.079 93 G CA 1.147 46.126 45.100 -0.202 0.000 1.026 93 G HN 1.858 nan 8.290 nan 0.000 0.506 94 Y N -0.473 119.731 120.300 -0.160 0.000 2.466 94 Y HA 0.380 4.930 4.550 0.000 0.000 0.272 94 Y C 1.702 177.517 175.900 -0.143 0.000 1.169 94 Y CA 0.343 58.264 58.100 -0.299 0.000 1.285 94 Y CB 0.370 38.403 38.460 -0.713 0.000 1.078 94 Y HN 0.242 nan 8.280 nan 0.000 0.523 95 T N 1.692 116.293 114.554 0.078 0.000 2.841 95 T HA 0.486 4.836 4.350 0.000 0.000 0.283 95 T C -0.771 173.955 174.700 0.044 0.000 1.000 95 T CA -0.793 61.344 62.100 0.061 0.000 0.977 95 T CB 1.773 70.673 68.868 0.053 0.000 0.979 95 T HN 0.080 nan 8.240 nan 0.000 0.446 96 R N 2.350 122.878 120.500 0.047 0.000 2.670 96 R HA 0.753 5.093 4.340 0.000 0.000 0.289 96 R C -1.693 174.628 176.300 0.035 0.000 0.965 96 R CA -0.618 55.504 56.100 0.037 0.000 0.899 96 R CB 1.283 31.607 30.300 0.039 0.000 1.173 96 R HN 0.442 nan 8.270 nan 0.000 0.456 97 V N 5.500 125.430 119.914 0.027 0.000 2.483 97 V HA 0.480 4.600 4.120 0.000 0.000 0.297 97 V C -0.615 175.492 176.094 0.022 0.000 1.027 97 V CA -0.801 61.514 62.300 0.026 0.000 0.855 97 V CB 1.542 33.378 31.823 0.022 0.000 0.995 97 V HN 0.613 nan 8.190 nan 0.000 0.424 98 L N 5.588 126.825 121.223 0.023 0.000 2.381 98 L HA 0.593 4.933 4.340 0.000 0.000 0.274 98 L C -0.164 176.717 176.870 0.018 0.000 0.988 98 L CA -0.863 53.989 54.840 0.019 0.000 0.824 98 L CB 2.333 44.404 42.059 0.019 0.000 1.263 98 L HN 0.570 nan 8.230 nan 0.000 0.410 99 K N 4.126 124.535 120.400 0.015 0.000 2.297 99 K HA 0.412 4.732 4.320 0.000 0.000 0.286 99 K C -0.641 175.967 176.600 0.013 0.000 1.053 99 K CA -0.577 55.719 56.287 0.015 0.000 0.940 99 K CB 1.424 33.932 32.500 0.013 0.000 1.019 99 K HN 0.306 nan 8.250 nan 0.000 0.475 100 L N 1.706 122.937 121.223 0.013 0.000 2.418 100 L HA 0.311 4.651 4.340 0.000 0.000 0.265 100 L C 0.688 177.564 176.870 0.010 0.000 1.143 100 L CA -0.396 54.451 54.840 0.012 0.000 0.809 100 L CB 0.749 42.815 42.059 0.012 0.000 1.124 100 L HN 0.829 nan 8.230 nan 0.000 0.456 101 A N 2.360 125.185 122.820 0.008 0.000 2.304 101 A HA 0.558 4.878 4.320 0.000 0.000 0.301 101 A C -0.245 177.343 177.584 0.007 0.000 1.132 101 A CA -0.193 51.848 52.037 0.007 0.000 0.819 101 A CB 0.344 19.347 19.000 0.006 0.000 1.094 101 A HN 0.838 nan 8.150 nan 0.000 0.492 102 E N -0.133 120.071 120.200 0.006 0.000 7.514 102 E HA -0.096 4.254 4.350 0.000 0.000 0.281 102 E C -0.865 175.739 176.600 0.006 0.000 0.789 102 E CA 0.076 56.480 56.400 0.006 0.000 1.498 102 E CB -0.219 29.484 29.700 0.005 0.000 0.911 102 E HN 0.841 nan 8.360 nan 0.000 0.262 103 R N 2.192 122.695 120.500 0.006 0.000 2.549 103 R HA 0.503 4.843 4.340 0.000 0.000 0.267 103 R C 0.178 176.482 176.300 0.006 0.000 1.045 103 R CA -0.816 55.288 56.100 0.006 0.000 1.115 103 R CB 0.663 30.966 30.300 0.006 0.000 1.121 103 R HN 0.277 nan 8.270 nan 0.000 0.543 104 R N 1.047 121.550 120.500 0.006 0.000 2.623 104 R HA 0.019 4.359 4.340 0.000 0.000 0.271 104 R C -0.055 176.248 176.300 0.004 0.000 1.043 104 R CA 0.282 56.385 56.100 0.006 0.000 1.083 104 R CB 0.360 30.664 30.300 0.007 0.000 0.974 104 R HN 0.317 nan 8.270 nan 0.000 0.436 105 R N 1.935 122.437 120.500 0.004 0.000 3.657 105 R HA 0.159 4.499 4.340 0.000 0.000 0.220 105 R C 0.625 176.927 176.300 0.003 0.000 1.548 105 R CA 0.065 56.167 56.100 0.003 0.000 1.465 105 R CB 0.686 30.988 30.300 0.003 0.000 1.330 105 R HN 0.963 nan 8.270 nan 0.000 0.707 106 G N 0.747 109.549 108.800 0.003 0.000 3.812 106 G HA2 -0.127 3.833 3.960 0.000 0.000 0.149 106 G HA3 -0.127 3.833 3.960 0.000 0.000 0.149 106 G C 0.258 175.160 174.900 0.002 0.000 1.225 106 G CA 0.065 45.166 45.100 0.003 0.000 0.812 106 G HN 0.537 nan 8.290 nan 0.000 0.753 107 D N -1.570 118.831 120.400 0.003 0.000 2.411 107 D HA 0.183 4.823 4.640 0.000 0.000 0.374 107 D C 1.401 177.702 176.300 0.002 0.000 1.187 107 D CA 0.884 54.885 54.000 0.002 0.000 0.928 107 D CB -0.724 40.078 40.800 0.002 0.000 1.402 107 D HN 1.266 nan 8.370 nan 0.000 0.478 108 G N 0.745 109.547 108.800 0.003 0.000 2.198 108 G HA2 -0.018 3.942 3.960 0.000 0.000 0.260 108 G HA3 -0.018 3.942 3.960 0.000 0.000 0.260 108 G C 0.532 175.435 174.900 0.005 0.000 1.025 108 G CA 0.309 45.411 45.100 0.004 0.000 0.769 108 G HN 1.024 nan 8.290 nan 0.000 0.507 109 A N 0.901 123.724 122.820 0.006 0.000 2.409 109 A HA 0.663 4.983 4.320 0.000 0.000 0.262 109 A C -1.187 176.402 177.584 0.009 0.000 1.113 109 A CA -0.896 51.146 52.037 0.008 0.000 0.790 109 A CB 0.594 19.600 19.000 0.009 0.000 1.046 109 A HN 0.297 nan 8.150 nan 0.000 0.496 110 P HA 0.285 nan 4.420 nan 0.000 0.282 110 P C -0.590 176.718 177.300 0.013 0.000 1.262 110 P CA 0.132 63.238 63.100 0.010 0.000 0.773 110 P CB 0.797 32.503 31.700 0.010 0.000 0.879 111 L N 2.671 123.902 121.223 0.013 0.000 2.400 111 L HA 0.857 5.197 4.340 0.000 0.000 0.264 111 L C 0.661 177.541 176.870 0.017 0.000 1.061 111 L CA -0.849 54.001 54.840 0.016 0.000 0.799 111 L CB 1.325 43.393 42.059 0.016 0.000 1.240 111 L HN 0.457 nan 8.230 nan 0.000 0.461 112 A N 1.182 124.014 122.820 0.021 0.000 2.599 112 A HA 0.735 5.055 4.320 0.000 0.000 0.290 112 A C -1.486 176.113 177.584 0.026 0.000 1.101 112 A CA -0.557 51.493 52.037 0.022 0.000 0.674 112 A CB 1.964 20.977 19.000 0.022 0.000 1.277 112 A HN 0.681 nan 8.150 nan 0.000 0.419 113 L N -0.798 120.441 121.223 0.027 0.000 2.370 113 L HA 0.971 5.311 4.340 0.000 0.000 0.266 113 L C -1.614 175.277 176.870 0.037 0.000 1.002 113 L CA -0.997 53.862 54.840 0.032 0.000 0.818 113 L CB 1.929 44.006 42.059 0.030 0.000 1.325 113 L HN 0.420 nan 8.230 nan 0.000 0.418 114 V N 2.468 122.408 119.914 0.044 0.000 2.409 114 V HA 0.461 4.581 4.120 0.000 0.000 0.291 114 V C -0.222 175.905 176.094 0.056 0.000 1.020 114 V CA -0.248 62.081 62.300 0.048 0.000 0.848 114 V CB 1.628 33.481 31.823 0.051 0.000 0.990 114 V HN 0.918 nan 8.190 nan 0.000 0.430 115 E N 2.689 122.923 120.200 0.057 0.000 2.249 115 E HA 0.518 4.868 4.350 0.000 0.000 0.263 115 E C 0.096 176.744 176.600 0.080 0.000 0.950 115 E CA -0.720 55.721 56.400 0.067 0.000 0.827 115 E CB 1.987 31.723 29.700 0.061 0.000 1.220 115 E HN 0.590 nan 8.360 nan 0.000 0.411 116 L N 2.422 123.706 121.223 0.101 0.000 2.629 116 L HA 0.208 4.548 4.340 0.000 0.000 0.230 116 L C -0.692 176.306 176.870 0.213 0.000 1.151 116 L CA -0.081 54.844 54.840 0.140 0.000 0.924 116 L CB 0.395 42.546 42.059 0.153 0.000 1.137 116 L HN 0.397 nan 8.230 nan 0.000 0.457 117 V N 0.395 120.405 119.914 0.161 0.000 3.656 117 V HA -0.284 3.836 4.120 0.000 0.000 0.521 117 V C -0.224 175.987 176.094 0.195 0.000 0.682 117 V CA 1.213 63.617 62.300 0.174 0.000 2.078 117 V CB -0.262 31.679 31.823 0.197 0.000 2.490 117 V HN 0.734 nan 8.190 nan 0.000 0.514 118 E N 0.000 120.266 120.200 0.109 0.000 2.725 118 E HA 0.000 4.350 4.350 0.000 0.000 0.291 118 E CA 0.000 56.429 56.400 0.049 0.000 0.976 118 E CB 0.000 29.712 29.700 0.021 0.000 0.812 118 E HN 0.000 nan 8.360 nan 0.000 0.440