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 2xg0_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 0.000 176.389 176.300 0.148 0.000 0.893 2 R CA 0.000 56.170 56.100 0.117 0.000 0.921 2 R CB 0.000 30.333 30.300 0.054 0.000 0.687 3 H N 1.175 120.247 119.070 0.002 0.000 2.801 3 H HA 0.377 4.933 4.556 0.000 0.000 0.377 3 H C 0.795 176.125 175.328 0.003 0.000 1.304 3 H CA 0.807 56.857 56.048 0.003 0.000 1.451 3 H CB 0.302 30.066 29.762 0.004 0.000 1.474 3 H HN 0.295 nan 8.280 nan 0.000 0.620 4 L N 0.055 121.353 121.223 0.125 0.000 0.585 4 L HA -0.309 4.031 4.340 0.000 0.000 0.356 4 L C 0.195 177.088 176.870 0.039 0.000 0.963 4 L CA 1.195 56.075 54.840 0.066 0.000 1.223 4 L CB -0.331 41.763 42.059 0.058 0.000 0.011 4 L HN 1.063 nan 8.230 nan 0.000 0.091 5 K N -1.199 119.216 120.400 0.025 0.000 3.428 5 K HA -0.119 4.201 4.320 0.000 0.000 0.220 5 K C 0.941 177.547 176.600 0.009 0.000 1.061 5 K CA 0.856 57.151 56.287 0.014 0.000 0.949 5 K CB -1.532 30.974 32.500 0.011 0.000 1.586 5 K HN 0.996 nan 8.250 nan 0.000 0.651 6 S N 0.275 115.982 115.700 0.013 0.000 2.321 6 S HA 0.459 4.929 4.470 0.000 0.000 0.188 6 S C 0.882 175.488 174.600 0.010 0.000 1.080 6 S CA 0.768 58.973 58.200 0.010 0.000 1.198 6 S CB 0.096 63.303 63.200 0.013 0.000 0.926 6 S HN 0.775 nan 8.310 nan 0.000 0.426 7 G N -0.052 108.757 108.800 0.016 0.000 2.634 7 G HA2 0.416 4.376 3.960 0.000 0.000 0.568 7 G HA3 0.416 4.376 3.960 0.000 0.000 0.568 7 G C -1.497 173.413 174.900 0.017 0.000 1.495 7 G CA -0.900 44.208 45.100 0.014 0.000 0.903 7 G HN 0.701 nan 8.290 nan 0.000 0.646 8 R N -0.306 120.206 120.500 0.020 0.000 1.500 8 R HA -0.034 4.306 4.340 0.000 0.000 0.406 8 R C 0.416 176.741 176.300 0.041 0.000 1.080 8 R CA 0.218 56.335 56.100 0.028 0.000 0.519 8 R CB -1.452 28.867 30.300 0.031 0.000 2.196 8 R HN 1.440 nan 8.270 nan 0.000 0.494 9 K N 2.886 123.311 120.400 0.040 0.000 2.319 9 K HA 0.556 4.876 4.320 0.000 0.000 0.265 9 K C -0.456 176.184 176.600 0.066 0.000 1.000 9 K CA -0.085 56.228 56.287 0.043 0.000 0.943 9 K CB 0.951 33.472 32.500 0.035 0.000 0.950 9 K HN 0.427 nan 8.250 nan 0.000 0.485 10 L N 1.986 123.236 121.223 0.044 0.000 2.795 10 L HA 0.208 4.548 4.340 0.000 0.000 0.260 10 L C -1.381 175.477 176.870 -0.019 0.000 0.935 10 L CA -0.840 54.019 54.840 0.032 0.000 0.985 10 L CB 1.940 44.027 42.059 0.046 0.000 1.433 10 L HN 0.760 nan 8.230 nan 0.000 0.447 11 N N 4.247 122.906 118.700 -0.069 0.000 2.682 11 N HA 0.686 5.426 4.740 0.000 0.000 0.252 11 N C -0.653 174.745 175.510 -0.187 0.000 1.081 11 N CA -0.145 52.846 53.050 -0.098 0.000 0.844 11 N CB 1.008 39.446 38.487 -0.083 0.000 1.167 11 N HN 0.785 nan 8.380 nan 0.000 0.523 12 R N -0.050 120.347 120.500 -0.171 0.000 3.975 12 R HA -0.007 4.333 4.340 0.000 0.000 0.248 12 R C -1.574 174.668 176.300 -0.096 0.000 0.848 12 R CA -0.742 55.205 56.100 -0.256 0.000 0.718 12 R CB -0.116 29.842 30.300 -0.570 0.000 1.776 12 R HN 0.665 nan 8.270 nan 0.000 0.427 13 H N -0.396 118.650 119.070 -0.040 0.000 2.679 13 H HA 0.498 5.054 4.556 0.000 0.000 0.367 13 H C 0.760 176.094 175.328 0.011 0.000 1.162 13 H CA -0.244 55.805 56.048 0.002 0.000 1.181 13 H CB 1.653 31.431 29.762 0.027 0.000 1.693 13 H HN 0.651 nan 8.280 nan 0.000 0.538 14 S N 2.237 118.087 115.700 0.251 0.000 2.402 14 S HA -0.367 4.103 4.470 0.000 0.000 0.281 14 S C 1.841 176.555 174.600 0.190 0.000 1.097 14 S CA 2.249 60.551 58.200 0.171 0.000 1.368 14 S CB -1.565 61.710 63.200 0.125 0.000 1.255 14 S HN 0.705 nan 8.310 nan 0.000 0.450 15 S N 1.534 117.420 115.700 0.310 0.000 2.401 15 S HA -0.293 4.177 4.470 0.000 0.000 0.236 15 S C 1.845 176.506 174.600 0.102 0.000 1.058 15 S CA 1.704 60.034 58.200 0.216 0.000 1.151 15 S CB -1.206 62.182 63.200 0.313 0.000 1.049 15 S HN 0.673 nan 8.310 nan 0.000 0.432 16 H N 1.716 120.692 119.070 -0.156 0.000 2.274 16 H HA -0.061 4.495 4.556 0.000 0.000 0.296 16 H C 2.418 177.561 175.328 -0.309 0.000 1.061 16 H CA 2.362 58.199 56.048 -0.351 0.000 1.226 16 H CB -0.770 28.555 29.762 -0.729 0.000 1.370 16 H HN 0.257 nan 8.280 nan 0.000 0.507 17 R N 0.447 120.827 120.500 -0.199 0.000 2.191 17 R HA -0.171 4.169 4.340 0.000 0.000 0.248 17 R C 2.684 178.661 176.300 -0.538 0.000 1.127 17 R CA 2.219 58.072 56.100 -0.412 0.000 0.943 17 R CB -0.900 29.240 30.300 -0.266 0.000 0.891 17 R HN 0.415 nan 8.270 nan 0.000 0.439 18 L N -0.012 121.076 121.223 -0.225 0.000 1.955 18 L HA -0.141 4.199 4.340 0.000 0.000 0.213 18 L C 2.210 178.996 176.870 -0.140 0.000 1.072 18 L CA 2.511 57.287 54.840 -0.107 0.000 0.755 18 L CB -1.474 40.607 42.059 0.038 0.000 0.888 18 L HN 0.463 nan 8.230 nan 0.000 0.432 19 A N -0.148 122.626 122.820 -0.077 0.000 2.084 19 A HA -0.249 4.071 4.320 0.000 0.000 0.221 19 A C 2.172 179.699 177.584 -0.095 0.000 1.161 19 A CA 1.822 53.827 52.037 -0.053 0.000 0.653 19 A CB -0.750 18.226 19.000 -0.040 0.000 0.802 19 A HN 0.586 nan 8.150 nan 0.000 0.457 20 L N -1.068 120.037 121.223 -0.196 0.000 1.988 20 L HA -0.123 4.217 4.340 0.000 0.000 0.207 20 L C 2.298 179.047 176.870 -0.201 0.000 1.071 20 L CA 1.995 56.701 54.840 -0.225 0.000 0.744 20 L CB -1.179 40.638 42.059 -0.404 0.000 0.893 20 L HN 0.525 nan 8.230 nan 0.000 0.433 21 Y N -0.040 120.081 120.300 -0.299 0.000 2.081 21 Y HA -0.343 4.207 4.550 -0.000 0.000 0.280 21 Y C 2.759 178.397 175.900 -0.436 0.000 1.163 21 Y CA 1.496 59.264 58.100 -0.553 0.000 1.135 21 Y CB -0.434 37.324 38.460 -1.169 0.000 0.970 21 Y HN 0.200 nan 8.280 nan 0.000 0.498 22 R N 0.407 120.821 120.500 -0.144 0.000 2.097 22 R HA -0.218 4.122 4.340 0.000 0.000 0.236 22 R C 1.862 178.202 176.300 0.067 0.000 1.135 22 R CA 2.021 58.162 56.100 0.068 0.000 0.934 22 R CB -0.725 29.634 30.300 0.099 0.000 0.846 22 R HN 0.538 nan 8.270 nan 0.000 0.431 23 N N 0.245 118.959 118.700 0.023 0.000 2.348 23 N HA -0.177 4.563 4.740 0.000 0.000 0.185 23 N C 1.805 177.340 175.510 0.041 0.000 1.019 23 N CA 0.734 53.802 53.050 0.029 0.000 0.880 23 N CB 0.046 38.539 38.487 0.011 0.000 0.965 23 N HN 0.406 nan 8.380 nan 0.000 0.437 24 Q N 0.579 120.405 119.800 0.042 0.000 2.089 24 Q HA 0.032 4.372 4.340 0.000 0.000 0.195 24 Q C 2.347 178.398 176.000 0.084 0.000 0.963 24 Q CA 0.808 56.648 55.803 0.061 0.000 0.834 24 Q CB -0.069 28.706 28.738 0.063 0.000 0.906 24 Q HN 0.324 nan 8.270 nan 0.000 0.452 25 A N 2.331 125.221 122.820 0.117 0.000 1.869 25 A HA -0.287 4.033 4.320 0.000 0.000 0.218 25 A C 2.002 179.645 177.584 0.099 0.000 1.203 25 A CA 2.018 54.148 52.037 0.155 0.000 0.638 25 A CB -0.572 18.596 19.000 0.280 0.000 0.831 25 A HN 0.242 nan 8.150 nan 0.000 0.450 26 K N -0.235 120.217 120.400 0.087 0.000 2.059 26 K HA -0.171 4.149 4.320 0.000 0.000 0.212 26 K C 2.394 178.993 176.600 -0.001 0.000 1.050 26 K CA 1.763 58.076 56.287 0.043 0.000 0.927 26 K CB -0.376 32.148 32.500 0.040 0.000 0.714 26 K HN 0.449 nan 8.250 nan 0.000 0.447 27 S N 1.474 117.188 115.700 0.023 0.000 2.348 27 S HA -0.096 4.374 4.470 0.000 0.000 0.221 27 S C 1.894 176.505 174.600 0.018 0.000 1.033 27 S CA 0.834 59.046 58.200 0.020 0.000 1.010 27 S CB -0.287 62.976 63.200 0.105 0.000 0.891 27 S HN 0.248 nan 8.310 nan 0.000 0.442 28 L N 0.979 122.241 121.223 0.064 0.000 1.990 28 L HA -0.117 4.223 4.340 0.000 0.000 0.213 28 L C 1.018 177.913 176.870 0.041 0.000 1.072 28 L CA 1.297 56.182 54.840 0.075 0.000 0.755 28 L CB -0.279 41.829 42.059 0.081 0.000 0.889 28 L HN 0.275 nan 8.230 nan 0.000 0.432 29 L N -0.182 121.055 121.223 0.023 0.000 2.747 29 L HA -0.021 4.319 4.340 0.000 0.000 0.248 29 L C 1.309 178.153 176.870 -0.044 0.000 1.191 29 L CA 1.078 55.924 54.840 0.010 0.000 1.003 29 L CB -0.896 41.177 42.059 0.024 0.000 1.235 29 L HN 0.205 nan 8.230 nan 0.000 0.426 30 T N -3.356 111.120 114.554 -0.129 0.000 3.028 30 T HA 0.174 4.524 4.350 0.000 0.000 0.262 30 T C 1.134 175.600 174.700 -0.389 0.000 0.916 30 T CA -0.002 61.919 62.100 -0.298 0.000 0.873 30 T CB 0.328 68.903 68.868 -0.488 0.000 1.232 30 T HN 0.254 nan 8.240 nan 0.000 0.529 31 H N -0.604 118.490 119.070 0.040 0.000 3.622 31 H HA 0.382 4.938 4.556 0.000 0.000 0.259 31 H C 1.969 177.321 175.328 0.040 0.000 1.145 31 H CA 0.655 56.725 56.048 0.036 0.000 1.178 31 H CB 0.803 30.585 29.762 0.032 0.000 1.542 31 H HN 0.414 nan 8.280 nan 0.000 0.586 32 G N 1.528 110.410 108.800 0.136 0.000 2.507 32 G HA2 -0.341 3.619 3.960 0.000 0.000 0.240 32 G HA3 -0.341 3.619 3.960 0.000 0.000 0.240 32 G C 0.390 175.355 174.900 0.108 0.000 1.119 32 G CA 0.585 45.750 45.100 0.109 0.000 0.664 32 G HN 0.336 nan 8.290 nan 0.000 0.516 33 R N -0.098 120.474 120.500 0.121 0.000 2.599 33 R HA 0.834 5.174 4.340 0.000 0.000 0.295 33 R C -0.465 175.895 176.300 0.100 0.000 0.963 33 R CA -0.549 55.605 56.100 0.090 0.000 0.883 33 R CB 1.716 32.053 30.300 0.062 0.000 1.171 33 R HN 0.196 nan 8.270 nan 0.000 0.450 34 I N 1.444 122.062 120.570 0.079 0.000 2.692 34 I HA 0.325 4.495 4.170 0.000 0.000 0.293 34 I C -0.741 175.406 176.117 0.050 0.000 1.200 34 I CA -0.408 60.937 61.300 0.076 0.000 1.036 34 I CB 2.628 40.684 38.000 0.093 0.000 1.258 34 I HN 0.558 nan 8.210 nan 0.000 0.421 35 T N 4.763 119.339 114.554 0.036 0.000 2.792 35 T HA 0.721 5.071 4.350 0.000 0.000 0.280 35 T C 0.140 174.854 174.700 0.024 0.000 0.990 35 T CA -0.461 61.654 62.100 0.026 0.000 0.960 35 T CB 1.615 70.492 68.868 0.015 0.000 0.939 35 T HN 0.815 nan 8.240 nan 0.000 0.439 36 T N -0.993 113.574 114.554 0.023 0.000 2.647 36 T HA 0.669 5.019 4.350 0.000 0.000 0.295 36 T C 0.125 174.833 174.700 0.013 0.000 1.126 36 T CA -0.798 61.312 62.100 0.018 0.000 1.040 36 T CB 1.038 69.921 68.868 0.023 0.000 1.472 36 T HN 0.566 nan 8.240 nan 0.000 0.500 37 T N 0.036 114.595 114.554 0.008 0.000 2.919 37 T HA 0.303 4.653 4.350 0.000 0.000 0.302 37 T C 1.702 176.408 174.700 0.010 0.000 1.031 37 T CA -0.055 62.048 62.100 0.005 0.000 1.127 37 T CB 0.367 69.234 68.868 -0.003 0.000 0.952 37 T HN 0.608 nan 8.240 nan 0.000 0.540 38 V N 4.309 124.228 119.914 0.008 0.000 2.250 38 V HA -0.166 3.954 4.120 0.000 0.000 0.253 38 V C -0.288 175.813 176.094 0.013 0.000 1.065 38 V CA 2.183 64.489 62.300 0.010 0.000 1.039 38 V CB -1.962 29.866 31.823 0.007 0.000 0.647 38 V HN 0.760 nan 8.190 nan 0.000 0.446 39 P HA -0.160 nan 4.420 nan 0.000 0.213 39 P C 1.784 179.100 177.300 0.027 0.000 1.170 39 P CA 1.543 64.651 63.100 0.014 0.000 0.898 39 P CB -0.110 31.593 31.700 0.006 0.000 0.787 40 K N -0.634 119.781 120.400 0.025 0.000 2.059 40 K HA -0.205 4.115 4.320 0.000 0.000 0.212 40 K C 2.100 178.736 176.600 0.058 0.000 1.050 40 K CA 1.826 58.141 56.287 0.046 0.000 0.927 40 K CB -0.794 31.719 32.500 0.022 0.000 0.714 40 K HN 0.030 nan 8.250 nan 0.000 0.447 41 A N 1.706 124.549 122.820 0.039 0.000 1.851 41 A HA -0.232 4.088 4.320 0.000 0.000 0.216 41 A C 1.903 179.505 177.584 0.030 0.000 1.195 41 A CA 1.800 53.859 52.037 0.037 0.000 0.622 41 A CB -0.463 18.554 19.000 0.029 0.000 0.831 41 A HN 0.230 nan 8.150 nan 0.000 0.444 42 K N -0.906 119.508 120.400 0.023 0.000 2.173 42 K HA -0.235 4.085 4.320 0.000 0.000 0.207 42 K C 2.056 178.659 176.600 0.005 0.000 1.046 42 K CA 1.776 58.072 56.287 0.014 0.000 0.929 42 K CB -0.091 32.416 32.500 0.011 0.000 0.720 42 K HN 0.550 nan 8.250 nan 0.000 0.453 43 E N 0.959 121.166 120.200 0.012 0.000 2.051 43 E HA -0.088 4.262 4.350 0.000 0.000 0.189 43 E C 1.791 178.335 176.600 -0.094 0.000 0.979 43 E CA 0.370 56.754 56.400 -0.028 0.000 0.803 43 E CB -0.156 29.573 29.700 0.050 0.000 0.761 43 E HN 0.055 nan 8.360 nan 0.000 0.451 44 L N 1.193 122.398 121.223 -0.030 0.000 2.064 44 L HA -0.302 4.038 4.340 0.000 0.000 0.216 44 L C 1.850 178.738 176.870 0.030 0.000 1.077 44 L CA 1.920 56.754 54.840 -0.010 0.000 0.766 44 L CB -0.704 41.388 42.059 0.054 0.000 0.890 44 L HN 0.198 nan 8.230 nan 0.000 0.435 45 R N -0.599 119.916 120.500 0.024 0.000 2.292 45 R HA -0.242 4.098 4.340 0.000 0.000 0.216 45 R C 2.131 178.455 176.300 0.039 0.000 1.071 45 R CA 1.727 57.847 56.100 0.033 0.000 0.838 45 R CB -1.486 28.822 30.300 0.014 0.000 0.800 45 R HN 0.518 nan 8.270 nan 0.000 0.434 46 G N 0.850 109.657 108.800 0.011 0.000 2.740 46 G HA2 -0.385 3.575 3.960 0.000 0.000 0.224 46 G HA3 -0.385 3.575 3.960 0.000 0.000 0.224 46 G C 1.306 176.221 174.900 0.024 0.000 1.156 46 G CA 1.513 46.615 45.100 0.004 0.000 0.766 46 G HN 0.347 nan 8.290 nan 0.000 0.623 47 F N 0.713 120.579 119.950 -0.139 0.000 2.046 47 F HA -0.091 4.436 4.527 0.000 0.000 0.297 47 F C 2.788 178.571 175.800 -0.028 0.000 1.123 47 F CA 2.087 60.010 58.000 -0.129 0.000 1.199 47 F CB -0.679 38.169 39.000 -0.253 0.000 0.972 47 F HN 0.045 nan 8.300 nan 0.000 0.474 48 V N 0.237 120.273 119.914 0.202 0.000 2.490 48 V HA -0.293 3.827 4.120 0.000 0.000 0.250 48 V C 1.746 177.834 176.094 -0.010 0.000 1.061 48 V CA 2.570 64.933 62.300 0.106 0.000 1.064 48 V CB -0.587 31.309 31.823 0.122 0.000 0.670 48 V HN 0.372 nan 8.190 nan 0.000 0.461 49 D N -0.562 119.850 120.400 0.020 0.000 2.077 49 D HA -0.215 4.425 4.640 0.000 0.000 0.193 49 D C 2.003 178.284 176.300 -0.032 0.000 0.989 49 D CA 1.938 55.963 54.000 0.040 0.000 0.831 49 D CB -0.556 40.326 40.800 0.136 0.000 0.979 49 D HN 0.736 nan 8.370 nan 0.000 0.449 50 H N -0.677 118.317 119.070 -0.128 0.000 2.523 50 H HA -0.143 4.413 4.556 0.000 0.000 0.296 50 H C 1.556 176.770 175.328 -0.189 0.000 1.106 50 H CA 1.056 56.998 56.048 -0.177 0.000 1.230 50 H CB -0.084 29.535 29.762 -0.238 0.000 1.359 50 H HN 0.039 nan 8.280 nan 0.000 0.552 51 L N -0.629 120.466 121.223 -0.212 0.000 2.202 51 L HA -0.038 4.302 4.340 0.000 0.000 0.205 51 L C 2.080 178.776 176.870 -0.290 0.000 1.083 51 L CA 0.508 55.208 54.840 -0.234 0.000 0.790 51 L CB -0.374 41.592 42.059 -0.154 0.000 0.942 51 L HN 0.321 nan 8.230 nan 0.000 0.452 52 I N -0.426 119.949 120.570 -0.325 0.000 2.072 52 I HA -0.343 3.827 4.170 0.000 0.000 0.235 52 I C 2.572 178.357 176.117 -0.552 0.000 1.058 52 I CA 1.680 62.680 61.300 -0.500 0.000 1.320 52 I CB -1.351 36.173 38.000 -0.794 0.000 1.047 52 I HN 0.435 nan 8.210 nan 0.000 0.397 53 H N 0.991 119.664 119.070 -0.660 0.000 2.431 53 H HA -0.221 4.335 4.556 0.000 0.000 0.297 53 H C 2.185 177.293 175.328 -0.366 0.000 1.115 53 H CA 1.805 57.592 56.048 -0.435 0.000 1.277 53 H CB -0.189 29.470 29.762 -0.173 0.000 1.372 53 H HN 0.174 nan 8.280 nan 0.000 0.516 54 L N 0.731 121.818 121.223 -0.226 0.000 2.056 54 L HA -0.024 4.316 4.340 0.000 0.000 0.207 54 L C 2.864 179.500 176.870 -0.391 0.000 1.078 54 L CA 1.720 56.408 54.840 -0.253 0.000 0.749 54 L CB -0.858 41.012 42.059 -0.316 0.000 0.901 54 L HN 0.325 nan 8.230 nan 0.000 0.433 55 A N -1.134 121.313 122.820 -0.621 0.000 2.015 55 A HA -0.205 4.115 4.320 0.000 0.000 0.219 55 A C 2.273 179.419 177.584 -0.729 0.000 1.163 55 A CA 1.500 52.819 52.037 -1.196 0.000 0.646 55 A CB -0.417 17.832 19.000 -1.251 0.000 0.806 55 A HN 0.415 nan 8.150 nan 0.000 0.448 56 K N -0.065 120.036 120.400 -0.499 0.000 2.020 56 K HA -0.197 4.123 4.320 0.000 0.000 0.212 56 K C 1.626 178.067 176.600 -0.265 0.000 1.050 56 K CA 1.777 57.853 56.287 -0.353 0.000 0.929 56 K CB -0.219 32.048 32.500 -0.388 0.000 0.714 56 K HN 0.676 nan 8.250 nan 0.000 0.443 57 R N 0.915 121.258 120.500 -0.263 0.000 4.054 57 R HA 0.073 4.413 4.340 0.000 0.000 0.227 57 R C 0.649 176.924 176.300 -0.042 0.000 1.902 57 R CA 0.327 56.349 56.100 -0.131 0.000 1.590 57 R CB -0.637 29.602 30.300 -0.101 0.000 1.245 57 R HN 0.072 nan 8.270 nan 0.000 0.647 58 G N 2.050 110.819 108.800 -0.051 0.000 3.614 58 G HA2 -0.339 3.621 3.960 0.000 0.000 0.195 58 G HA3 -0.339 3.621 3.960 0.000 0.000 0.195 58 G C -0.043 175.029 174.900 0.287 0.000 1.175 58 G CA 0.694 45.917 45.100 0.206 0.000 1.026 58 G HN 0.835 nan 8.290 nan 0.000 0.595 59 D N -0.723 119.789 120.400 0.187 0.000 2.080 59 D HA 0.158 4.798 4.640 0.000 0.000 0.267 59 D C 1.636 178.015 176.300 0.132 0.000 1.165 59 D CA -0.298 53.781 54.000 0.132 0.000 0.982 59 D CB -0.022 40.838 40.800 0.101 0.000 1.172 59 D HN 0.002 nan 8.370 nan 0.000 0.503 60 L N -1.945 119.336 121.223 0.096 0.000 2.262 60 L HA 0.077 4.417 4.340 0.000 0.000 0.197 60 L C 2.311 179.251 176.870 0.117 0.000 1.073 60 L CA 1.134 56.008 54.840 0.058 0.000 0.800 60 L CB -1.059 41.023 42.059 0.038 0.000 0.987 60 L HN 0.562 nan 8.230 nan 0.000 0.470 61 H N -0.450 118.638 119.070 0.030 0.000 2.400 61 H HA -0.265 4.291 4.556 0.000 0.000 0.295 61 H C 1.849 177.215 175.328 0.063 0.000 1.118 61 H CA 1.423 57.493 56.048 0.036 0.000 1.256 61 H CB 0.387 30.170 29.762 0.035 0.000 1.365 61 H HN 0.519 nan 8.280 nan 0.000 0.502 62 A N 0.970 123.888 122.820 0.163 0.000 1.855 62 A HA -0.173 4.147 4.320 0.000 0.000 0.215 62 A C 2.466 180.211 177.584 0.268 0.000 1.191 62 A CA 1.409 53.553 52.037 0.179 0.000 0.613 62 A CB -0.673 18.486 19.000 0.265 0.000 0.829 62 A HN 0.384 nan 8.150 nan 0.000 0.442 63 R N -0.634 119.963 120.500 0.162 0.000 2.117 63 R HA -0.113 4.227 4.340 0.000 0.000 0.243 63 R C 2.315 178.566 176.300 -0.082 0.000 1.143 63 R CA 1.626 57.583 56.100 -0.240 0.000 0.968 63 R CB -0.191 29.792 30.300 -0.530 0.000 0.863 63 R HN 0.490 nan 8.270 nan 0.000 0.444 64 R N -0.433 120.046 120.500 -0.035 0.000 2.235 64 R HA -0.058 4.282 4.340 0.000 0.000 0.213 64 R C 1.620 177.897 176.300 -0.038 0.000 1.059 64 R CA 0.437 56.519 56.100 -0.030 0.000 0.997 64 R CB 0.077 30.379 30.300 0.003 0.000 0.884 64 R HN 0.125 nan 8.270 nan 0.000 0.462 65 L N -0.625 120.569 121.223 -0.049 0.000 2.189 65 L HA -0.007 4.333 4.340 0.000 0.000 0.199 65 L C 1.946 178.817 176.870 0.001 0.000 1.074 65 L CA 1.179 55.980 54.840 -0.064 0.000 0.783 65 L CB -0.364 41.614 42.059 -0.136 0.000 0.955 65 L HN -0.154 nan 8.230 nan 0.000 0.460 66 V N -0.087 119.858 119.914 0.052 0.000 3.186 66 V HA -0.179 3.941 4.120 0.000 0.000 0.270 66 V C 2.059 178.198 176.094 0.075 0.000 1.149 66 V CA 0.815 63.162 62.300 0.079 0.000 1.160 66 V CB -0.464 31.475 31.823 0.193 0.000 0.758 66 V HN 0.270 nan 8.190 nan 0.000 0.516 67 L N -0.625 120.624 121.223 0.044 0.000 2.591 67 L HA 0.169 4.509 4.340 0.000 0.000 0.228 67 L C 2.266 179.154 176.870 0.031 0.000 1.133 67 L CA 1.183 56.038 54.840 0.024 0.000 0.880 67 L CB -0.442 41.610 42.059 -0.012 0.000 1.033 67 L HN 0.143 nan 8.230 nan 0.000 0.450 68 R N -0.847 119.674 120.500 0.035 0.000 2.066 68 R HA -0.009 4.331 4.340 0.000 0.000 0.224 68 R C 1.297 177.644 176.300 0.078 0.000 1.122 68 R CA 1.313 57.440 56.100 0.045 0.000 0.974 68 R CB -0.119 30.202 30.300 0.035 0.000 0.871 68 R HN 0.338 nan 8.270 nan 0.000 0.435 69 D N 0.637 121.099 120.400 0.102 0.000 2.146 69 D HA 0.043 4.683 4.640 0.000 0.000 0.209 69 D C 1.337 177.733 176.300 0.161 0.000 0.973 69 D CA 0.661 54.770 54.000 0.182 0.000 0.860 69 D CB -0.213 40.735 40.800 0.247 0.000 1.015 69 D HN -0.032 nan 8.370 nan 0.000 0.465 70 L N -0.130 121.172 121.223 0.131 0.000 2.416 70 L HA 0.105 4.445 4.340 0.000 0.000 0.212 70 L C 1.186 178.100 176.870 0.073 0.000 1.200 70 L CA 0.218 55.121 54.840 0.105 0.000 0.841 70 L CB 0.170 42.284 42.059 0.091 0.000 1.299 70 L HN -0.042 nan 8.230 nan 0.000 0.538 71 Q N -1.360 118.471 119.800 0.052 0.000 1.784 71 Q HA 0.065 4.405 4.340 0.000 0.000 0.191 71 Q C -0.709 175.303 176.000 0.020 0.000 0.694 71 Q CA -0.094 55.730 55.803 0.035 0.000 0.794 71 Q CB 0.559 29.318 28.738 0.035 0.000 1.209 71 Q HN 0.513 nan 8.270 nan 0.000 0.406 72 D N 0.682 121.094 120.400 0.021 0.000 2.352 72 D HA 0.098 4.738 4.640 0.000 0.000 0.245 72 D C 1.135 177.437 176.300 0.003 0.000 1.224 72 D CA 0.085 54.091 54.000 0.010 0.000 0.879 72 D CB 1.299 42.105 40.800 0.010 0.000 1.057 72 D HN 0.056 nan 8.370 nan 0.000 0.491 73 V N 4.660 124.568 119.914 -0.010 0.000 2.250 73 V HA -0.319 3.801 4.120 0.000 0.000 0.250 73 V C 2.443 178.524 176.094 -0.023 0.000 1.060 73 V CA 1.951 64.234 62.300 -0.029 0.000 1.030 73 V CB -0.554 31.249 31.823 -0.034 0.000 0.643 73 V HN 0.505 nan 8.190 nan 0.000 0.445 74 K N 0.141 120.533 120.400 -0.013 0.000 2.034 74 K HA -0.208 4.112 4.320 0.000 0.000 0.214 74 K C 2.064 178.666 176.600 0.004 0.000 1.051 74 K CA 1.833 58.116 56.287 -0.006 0.000 0.931 74 K CB -0.727 31.771 32.500 -0.003 0.000 0.715 74 K HN 0.366 nan 8.250 nan 0.000 0.446 75 L N 0.205 121.434 121.223 0.008 0.000 2.093 75 L HA -0.095 4.245 4.340 0.000 0.000 0.208 75 L C 2.122 179.020 176.870 0.047 0.000 1.085 75 L CA 1.407 56.259 54.840 0.019 0.000 0.755 75 L CB -0.564 41.503 42.059 0.014 0.000 0.904 75 L HN 0.174 nan 8.230 nan 0.000 0.435 76 V N 0.384 120.325 119.914 0.044 0.000 2.626 76 V HA -0.242 3.878 4.120 0.000 0.000 0.252 76 V C 2.747 178.913 176.094 0.120 0.000 1.067 76 V CA 1.420 63.774 62.300 0.090 0.000 1.081 76 V CB -0.344 31.485 31.823 0.010 0.000 0.686 76 V HN 0.474 nan 8.190 nan 0.000 0.468 77 R N -0.174 120.348 120.500 0.037 0.000 2.062 77 R HA -0.151 4.189 4.340 0.000 0.000 0.229 77 R C 2.406 178.767 176.300 0.102 0.000 1.128 77 R CA 1.583 57.709 56.100 0.042 0.000 0.960 77 R CB -0.420 29.879 30.300 -0.002 0.000 0.855 77 R HN 0.423 nan 8.270 nan 0.000 0.432 78 K N 1.063 121.505 120.400 0.071 0.000 2.228 78 K HA -0.161 4.159 4.320 0.000 0.000 0.205 78 K C 1.972 178.622 176.600 0.083 0.000 1.045 78 K CA 1.044 57.368 56.287 0.061 0.000 0.931 78 K CB -0.012 32.511 32.500 0.038 0.000 0.727 78 K HN 0.154 nan 8.250 nan 0.000 0.458 79 L N -0.257 121.046 121.223 0.135 0.000 2.022 79 L HA -0.087 4.253 4.340 0.000 0.000 0.204 79 L C 1.895 178.824 176.870 0.098 0.000 1.076 79 L CA 1.321 56.230 54.840 0.116 0.000 0.749 79 L CB -0.367 41.789 42.059 0.163 0.000 0.903 79 L HN 0.161 nan 8.230 nan 0.000 0.439 80 F N 0.672 120.605 119.950 -0.027 0.000 2.408 80 F HA -0.199 4.328 4.527 0.000 0.000 0.300 80 F C 2.062 177.848 175.800 -0.022 0.000 1.090 80 F CA 0.978 58.959 58.000 -0.030 0.000 1.427 80 F CB -0.363 38.620 39.000 -0.030 0.000 1.070 80 F HN 0.287 nan 8.300 nan 0.000 0.549 81 D N -1.309 119.181 120.400 0.150 0.000 2.463 81 D HA 0.024 4.664 4.640 0.000 0.000 0.237 81 D C 1.656 177.978 176.300 0.037 0.000 1.013 81 D CA 0.577 54.624 54.000 0.078 0.000 0.910 81 D CB -0.130 40.710 40.800 0.066 0.000 1.080 81 D HN 0.182 nan 8.370 nan 0.000 0.498 82 E N -0.212 120.010 120.200 0.035 0.000 2.434 82 E HA 0.158 4.508 4.350 0.000 0.000 0.207 82 E C 1.792 178.398 176.600 0.009 0.000 0.929 82 E CA 0.085 56.494 56.400 0.015 0.000 1.001 82 E CB 0.762 30.474 29.700 0.019 0.000 1.016 82 E HN 0.105 nan 8.360 nan 0.000 0.502 83 I N 0.270 120.856 120.570 0.028 0.000 2.681 83 I HA 0.155 4.325 4.170 0.000 0.000 0.247 83 I C 2.228 178.405 176.117 0.100 0.000 1.091 83 I CA 0.908 62.251 61.300 0.072 0.000 1.442 83 I CB -1.455 36.588 38.000 0.072 0.000 1.219 83 I HN 0.029 nan 8.210 nan 0.000 0.451 84 A N 2.310 125.123 122.820 -0.012 0.000 1.884 84 A HA -0.173 4.147 4.320 0.000 0.000 0.219 84 A C 0.120 177.711 177.584 0.011 0.000 1.197 84 A CA 2.197 54.197 52.037 -0.061 0.000 0.637 84 A CB -2.199 16.673 19.000 -0.214 0.000 0.827 84 A HN 0.255 nan 8.150 nan 0.000 0.450 85 P HA -0.242 nan 4.420 nan 0.000 0.206 85 P C 1.317 178.563 177.300 -0.090 0.000 1.142 85 P CA 1.777 64.851 63.100 -0.042 0.000 0.946 85 P CB -0.306 31.370 31.700 -0.040 0.000 0.777 86 R N -2.035 118.357 120.500 -0.180 0.000 2.292 86 R HA -0.267 4.073 4.340 0.000 0.000 0.268 86 R C 2.271 178.271 176.300 -0.501 0.000 1.150 86 R CA 2.081 57.960 56.100 -0.369 0.000 0.993 86 R CB -1.261 28.723 30.300 -0.525 0.000 0.901 86 R HN 0.381 nan 8.270 nan 0.000 0.470 87 Y N -1.534 118.779 120.300 0.022 0.000 2.254 87 Y HA 0.057 4.607 4.550 0.000 0.000 0.274 87 Y C 2.113 178.041 175.900 0.048 0.000 1.093 87 Y CA 0.095 58.245 58.100 0.083 0.000 1.105 87 Y CB -0.408 38.157 38.460 0.174 0.000 1.041 87 Y HN -0.123 nan 8.280 nan 0.000 0.489 88 R N 0.219 120.819 120.500 0.168 0.000 3.970 88 R HA -0.314 4.026 4.340 0.000 0.000 0.319 88 R C 0.698 177.039 176.300 0.069 0.000 0.815 88 R CA 2.507 58.644 56.100 0.062 0.000 1.791 88 R CB -1.756 28.550 30.300 0.010 0.000 2.091 88 R HN 0.557 nan 8.270 nan 0.000 0.505 89 D N -0.572 119.884 120.400 0.093 0.000 2.566 89 D HA 0.002 4.642 4.640 0.000 0.000 0.253 89 D C 0.664 177.025 176.300 0.101 0.000 0.992 89 D CA -0.326 53.716 54.000 0.071 0.000 0.940 89 D CB -0.009 40.817 40.800 0.043 0.000 1.095 89 D HN 0.169 nan 8.370 nan 0.000 0.480 90 R N 2.049 122.639 120.500 0.150 0.000 2.494 90 R HA -0.083 4.257 4.340 0.000 0.000 0.291 90 R C -0.325 176.030 176.300 0.093 0.000 0.953 90 R CA 0.658 56.831 56.100 0.122 0.000 1.098 90 R CB 0.159 30.595 30.300 0.226 0.000 0.911 90 R HN 0.160 nan 8.270 nan 0.000 0.407 91 Q N 3.276 123.067 119.800 -0.014 0.000 2.636 91 Q HA 0.321 4.661 4.340 0.000 0.000 0.233 91 Q C -0.018 175.885 176.000 -0.161 0.000 1.143 91 Q CA -0.024 55.777 55.803 -0.004 0.000 0.969 91 Q CB 1.637 30.390 28.738 0.025 0.000 1.185 91 Q HN 0.976 nan 8.270 nan 0.000 0.546 92 G N 0.048 108.558 108.800 -0.483 0.000 2.612 92 G HA2 0.105 4.065 3.960 0.000 0.000 0.686 92 G HA3 0.105 4.065 3.960 0.000 0.000 0.686 92 G C 0.206 174.564 174.900 -0.903 0.000 1.274 92 G CA -0.387 44.332 45.100 -0.635 0.000 0.849 92 G HN 0.957 nan 8.290 nan 0.000 0.595 93 G N -1.039 107.422 108.800 -0.566 0.000 2.372 93 G HA2 -0.047 3.913 3.960 0.000 0.000 0.290 93 G HA3 -0.047 3.913 3.960 0.000 0.000 0.290 93 G C 0.491 175.156 174.900 -0.392 0.000 0.965 93 G CA 1.433 46.322 45.100 -0.353 0.000 1.263 93 G HN 1.840 nan 8.290 nan 0.000 0.498 94 Y N -0.793 119.397 120.300 -0.183 0.000 2.466 94 Y HA 0.414 4.964 4.550 0.000 0.000 0.272 94 Y C 1.736 177.521 175.900 -0.191 0.000 1.169 94 Y CA 0.254 58.142 58.100 -0.354 0.000 1.285 94 Y CB 0.438 38.338 38.460 -0.933 0.000 1.078 94 Y HN 0.316 nan 8.280 nan 0.000 0.523 95 T N 1.850 116.422 114.554 0.031 0.000 2.792 95 T HA 0.475 4.825 4.350 0.000 0.000 0.280 95 T C -0.804 173.915 174.700 0.032 0.000 0.990 95 T CA -0.689 61.437 62.100 0.043 0.000 0.960 95 T CB 0.795 69.691 68.868 0.046 0.000 0.939 95 T HN 0.165 nan 8.240 nan 0.000 0.439 96 R N 3.193 123.721 120.500 0.046 0.000 2.637 96 R HA 0.785 5.125 4.340 0.000 0.000 0.291 96 R C -1.683 174.638 176.300 0.036 0.000 0.963 96 R CA -0.720 55.402 56.100 0.037 0.000 0.901 96 R CB 1.858 32.184 30.300 0.044 0.000 1.160 96 R HN 0.453 nan 8.270 nan 0.000 0.457 97 V N 6.303 126.233 119.914 0.026 0.000 2.612 97 V HA 0.493 4.613 4.120 0.000 0.000 0.301 97 V C -1.558 174.548 176.094 0.019 0.000 1.059 97 V CA -0.593 61.722 62.300 0.025 0.000 0.886 97 V CB 1.741 33.577 31.823 0.023 0.000 1.007 97 V HN 0.679 nan 8.190 nan 0.000 0.426 98 L N 6.135 127.370 121.223 0.020 0.000 2.362 98 L HA 0.632 4.972 4.340 0.000 0.000 0.271 98 L C -0.115 176.764 176.870 0.014 0.000 1.002 98 L CA -0.864 53.986 54.840 0.016 0.000 0.818 98 L CB 2.333 44.402 42.059 0.016 0.000 1.298 98 L HN 0.528 nan 8.230 nan 0.000 0.420 99 K N 2.075 122.481 120.400 0.011 0.000 2.237 99 K HA 0.496 4.816 4.320 0.000 0.000 0.270 99 K C -0.862 175.743 176.600 0.008 0.000 1.015 99 K CA -0.641 55.651 56.287 0.009 0.000 0.949 99 K CB 0.989 33.493 32.500 0.007 0.000 0.976 99 K HN 0.173 nan 8.250 nan 0.000 0.472 100 L N 1.102 122.329 121.223 0.008 0.000 2.397 100 L HA 0.547 4.887 4.340 0.000 0.000 0.266 100 L C -0.010 176.863 176.870 0.005 0.000 1.040 100 L CA -0.481 54.362 54.840 0.006 0.000 0.800 100 L CB 1.013 43.076 42.059 0.007 0.000 1.324 100 L HN 0.748 nan 8.230 nan 0.000 0.469 101 A N -0.487 122.335 122.820 0.004 0.000 2.325 101 A HA 0.720 5.040 4.320 0.000 0.000 0.333 101 A C -0.930 176.655 177.584 0.002 0.000 1.155 101 A CA -0.316 51.723 52.037 0.003 0.000 0.814 101 A CB 0.450 19.452 19.000 0.002 0.000 1.206 101 A HN 0.735 nan 8.150 nan 0.000 0.482 102 E N -0.157 120.043 120.200 0.001 0.000 7.553 102 E HA -0.145 4.205 4.350 0.000 0.000 0.436 102 E C -0.476 176.124 176.600 0.000 0.000 0.418 102 E CA 0.458 56.858 56.400 0.001 0.000 0.779 102 E CB -0.197 29.503 29.700 0.000 0.000 0.959 102 E HN 0.814 nan 8.360 nan 0.000 0.263 103 R N 1.919 122.419 120.500 -0.000 0.000 2.583 103 R HA 0.580 4.920 4.340 0.000 0.000 0.212 103 R C 0.047 176.346 176.300 -0.001 0.000 1.350 103 R CA -0.640 55.460 56.100 -0.001 0.000 0.985 103 R CB 0.376 30.675 30.300 -0.001 0.000 2.068 103 R HN 0.368 nan 8.270 nan 0.000 0.516 104 R N 0.533 121.032 120.500 -0.002 0.000 2.346 104 R HA 0.330 4.670 4.340 0.000 0.000 0.311 104 R C -0.448 175.850 176.300 -0.003 0.000 0.983 104 R CA -0.582 55.516 56.100 -0.002 0.000 0.880 104 R CB 1.221 31.519 30.300 -0.003 0.000 1.100 104 R HN 0.237 nan 8.270 nan 0.000 0.453 105 R N 1.892 122.391 120.500 -0.002 0.000 4.164 105 R HA 0.136 4.476 4.340 0.000 0.000 0.195 105 R C 0.582 176.881 176.300 -0.003 0.000 1.712 105 R CA 0.119 56.218 56.100 -0.002 0.000 1.457 105 R CB 0.259 30.558 30.300 -0.002 0.000 1.387 105 R HN 1.009 nan 8.270 nan 0.000 0.785 106 G N 0.513 109.311 108.800 -0.003 0.000 3.732 106 G HA2 -0.132 3.828 3.960 0.000 0.000 0.165 106 G HA3 -0.132 3.828 3.960 0.000 0.000 0.165 106 G C 0.236 175.133 174.900 -0.004 0.000 1.337 106 G CA 0.020 45.117 45.100 -0.003 0.000 0.830 106 G HN 0.512 nan 8.290 nan 0.000 0.771 107 D N -0.954 119.443 120.400 -0.005 0.000 2.530 107 D HA 0.209 4.849 4.640 0.000 0.000 0.290 107 D C 1.371 177.668 176.300 -0.006 0.000 1.398 107 D CA 0.765 54.762 54.000 -0.006 0.000 0.848 107 D CB -0.605 40.191 40.800 -0.007 0.000 1.279 107 D HN 1.179 nan 8.370 nan 0.000 0.483 108 G N 0.758 109.555 108.800 -0.004 0.000 2.321 108 G HA2 -0.080 3.880 3.960 0.000 0.000 0.287 108 G HA3 -0.080 3.880 3.960 0.000 0.000 0.287 108 G C 0.552 175.449 174.900 -0.004 0.000 1.018 108 G CA 0.290 45.388 45.100 -0.004 0.000 0.855 108 G HN 0.984 nan 8.290 nan 0.000 0.507 109 A N 1.043 123.861 122.820 -0.005 0.000 2.404 109 A HA 0.658 4.978 4.320 0.000 0.000 0.273 109 A C -0.912 176.671 177.584 -0.003 0.000 1.144 109 A CA -0.914 51.120 52.037 -0.005 0.000 0.806 109 A CB 0.593 19.589 19.000 -0.007 0.000 1.080 109 A HN 0.332 nan 8.150 nan 0.000 0.509 110 P HA 0.216 nan 4.420 nan 0.000 0.271 110 P C -0.641 176.660 177.300 0.001 0.000 1.216 110 P CA 0.277 63.377 63.100 -0.000 0.000 0.771 110 P CB 0.811 32.511 31.700 -0.000 0.000 0.864 111 L N 2.160 123.385 121.223 0.003 0.000 2.331 111 L HA 0.859 5.199 4.340 0.000 0.000 0.268 111 L C 0.393 177.267 176.870 0.008 0.000 1.015 111 L CA -0.897 53.946 54.840 0.005 0.000 0.807 111 L CB 1.785 43.847 42.059 0.005 0.000 1.293 111 L HN 0.490 nan 8.230 nan 0.000 0.451 112 A N 1.432 124.258 122.820 0.011 0.000 2.608 112 A HA 0.678 4.998 4.320 0.000 0.000 0.292 112 A C -1.511 176.084 177.584 0.019 0.000 1.066 112 A CA -0.548 51.498 52.037 0.014 0.000 0.676 112 A CB 1.673 20.681 19.000 0.014 0.000 1.277 112 A HN 0.666 nan 8.150 nan 0.000 0.413 113 L N -0.566 120.670 121.223 0.021 0.000 2.319 113 L HA 1.017 5.357 4.340 0.000 0.000 0.267 113 L C -1.390 175.500 176.870 0.034 0.000 1.011 113 L CA -1.053 53.804 54.840 0.028 0.000 0.818 113 L CB 1.937 44.011 42.059 0.026 0.000 1.316 113 L HN 0.443 nan 8.230 nan 0.000 0.432 114 V N 1.701 121.641 119.914 0.043 0.000 2.577 114 V HA 0.527 4.647 4.120 0.000 0.000 0.303 114 V C -0.491 175.640 176.094 0.061 0.000 1.042 114 V CA -0.252 62.078 62.300 0.050 0.000 0.872 114 V CB 1.906 33.760 31.823 0.053 0.000 0.998 114 V HN 0.979 nan 8.190 nan 0.000 0.423 115 E N 4.066 124.304 120.200 0.063 0.000 2.423 115 E HA 0.598 4.948 4.350 0.000 0.000 0.269 115 E C -1.409 175.245 176.600 0.091 0.000 0.948 115 E CA -1.072 55.373 56.400 0.076 0.000 0.802 115 E CB 2.761 32.503 29.700 0.070 0.000 1.339 115 E HN 0.435 nan 8.360 nan 0.000 0.445 116 L N 2.010 123.304 121.223 0.118 0.000 2.270 116 L HA 0.219 4.559 4.340 0.000 0.000 0.286 116 L C -0.470 176.539 176.870 0.233 0.000 1.059 116 L CA -0.774 54.168 54.840 0.170 0.000 0.839 116 L CB 0.792 42.975 42.059 0.207 0.000 1.221 116 L HN 0.310 nan 8.230 nan 0.000 0.431 117 V N 3.251 123.288 119.914 0.205 0.000 3.050 117 V HA -0.227 3.893 4.120 0.000 0.000 0.283 117 V C 0.321 176.560 176.094 0.241 0.000 1.384 117 V CA 1.189 63.615 62.300 0.210 0.000 1.419 117 V CB -0.444 31.502 31.823 0.205 0.000 0.820 117 V HN 0.817 nan 8.190 nan 0.000 0.463 118 E N 0.000 120.276 120.200 0.127 0.000 2.725 118 E HA 0.000 4.350 4.350 0.000 0.000 0.291 118 E CA 0.000 56.441 56.400 0.069 0.000 0.976 118 E CB 0.000 29.729 29.700 0.047 0.000 0.812 118 E HN 0.000 nan 8.360 nan 0.000 0.440