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 2wrj_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 0.000 176.057 176.300 -0.405 0.000 0.893 2 R CA 0.000 55.918 56.100 -0.303 0.000 0.921 2 R CB 0.000 30.220 30.300 -0.133 0.000 0.687 3 H N 3.070 122.141 119.070 0.001 0.000 2.834 3 H HA 0.510 5.066 4.556 0.000 0.000 0.369 3 H C 0.536 175.865 175.328 0.001 0.000 1.174 3 H CA -0.683 55.365 56.048 0.001 0.000 1.165 3 H CB 2.067 31.829 29.762 0.002 0.000 1.820 3 H HN 0.546 nan 8.280 nan 0.000 0.558 4 L N 0.729 122.042 121.223 0.150 0.000 4.126 4 L HA -0.216 4.124 4.340 0.000 0.000 0.410 4 L C 0.683 177.583 176.870 0.050 0.000 0.804 4 L CA 0.617 55.502 54.840 0.074 0.000 2.157 4 L CB -0.950 41.144 42.059 0.059 0.000 1.460 4 L HN 0.513 nan 8.230 nan 0.000 0.573 5 K N 1.284 121.715 120.400 0.053 0.000 2.520 5 K HA 0.047 4.367 4.320 0.000 0.000 0.197 5 K C 1.321 177.936 176.600 0.026 0.000 1.043 5 K CA 1.003 57.308 56.287 0.031 0.000 0.944 5 K CB -0.197 32.319 32.500 0.026 0.000 0.770 5 K HN 0.842 nan 8.250 nan 0.000 0.480 6 S N -2.198 113.521 115.700 0.031 0.000 2.776 6 S HA 0.826 5.296 4.470 0.000 0.000 0.306 6 S C 0.471 175.081 174.600 0.017 0.000 1.114 6 S CA -0.524 57.688 58.200 0.021 0.000 0.973 6 S CB 1.920 65.132 63.200 0.020 0.000 1.250 6 S HN 0.118 nan 8.310 nan 0.000 0.549 7 G N -1.298 107.508 108.800 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 -1.633 173.270 174.900 0.004 0.000 1.370 7 G CA -1.041 44.064 45.100 0.008 0.000 0.847 7 G HN 0.762 nan 8.290 nan 0.000 0.532 8 R N -0.546 119.958 120.500 0.006 0.000 1.880 8 R HA -0.060 4.280 4.340 0.000 0.000 0.382 8 R C 0.013 176.323 176.300 0.016 0.000 1.050 8 R CA 0.028 56.133 56.100 0.009 0.000 0.576 8 R CB -1.942 28.360 30.300 0.003 0.000 2.124 8 R HN 1.121 nan 8.270 nan 0.000 0.472 9 K N 2.607 123.019 120.400 0.021 0.000 2.414 9 K HA 0.532 4.852 4.320 0.000 0.000 0.272 9 K C -0.290 176.335 176.600 0.040 0.000 0.993 9 K CA -0.070 56.232 56.287 0.025 0.000 0.964 9 K CB 0.971 33.484 32.500 0.023 0.000 0.925 9 K HN 0.390 nan 8.250 nan 0.000 0.487 10 L N 1.625 122.863 121.223 0.025 0.000 2.705 10 L HA 0.330 4.670 4.340 0.000 0.000 0.260 10 L C -1.042 175.830 176.870 0.003 0.000 0.921 10 L CA -0.952 53.897 54.840 0.015 0.000 0.948 10 L CB 1.794 43.846 42.059 -0.011 0.000 1.427 10 L HN 0.822 nan 8.230 nan 0.000 0.432 11 N N 2.196 120.894 118.700 -0.003 0.000 2.545 11 N HA 0.690 5.430 4.740 0.000 0.000 0.289 11 N C -0.202 175.299 175.510 -0.015 0.000 1.279 11 N CA -0.183 52.868 53.050 0.003 0.000 0.824 11 N CB 2.445 40.941 38.487 0.014 0.000 1.395 11 N HN 0.769 nan 8.380 nan 0.000 0.526 12 R N -1.487 119.031 120.500 0.030 0.000 4.105 12 R HA -0.262 4.078 4.340 0.000 0.000 0.295 12 R C -1.056 175.300 176.300 0.094 0.000 0.241 12 R CA 1.073 57.218 56.100 0.075 0.000 1.000 12 R CB -1.494 28.785 30.300 -0.034 0.000 1.090 12 R HN 0.970 nan 8.270 nan 0.000 0.516 13 H N -1.171 117.937 119.070 0.064 0.000 3.046 13 H HA 0.488 5.044 4.556 -0.000 0.000 0.363 13 H C 0.453 175.771 175.328 -0.017 0.000 1.203 13 H CA 0.167 56.223 56.048 0.012 0.000 1.169 13 H CB 1.763 31.536 29.762 0.019 0.000 1.851 13 H HN 0.726 nan 8.280 nan 0.000 0.546 14 S N 1.825 117.634 115.700 0.182 0.000 2.209 14 S HA -0.403 4.067 4.470 0.000 0.000 0.488 14 S C 2.118 176.724 174.600 0.009 0.000 0.996 14 S CA 4.226 62.476 58.200 0.084 0.000 2.940 14 S CB -1.474 61.789 63.200 0.106 0.000 2.109 14 S HN 1.270 nan 8.310 nan 0.000 0.533 15 S N 0.134 115.901 115.700 0.111 0.000 2.355 15 S HA -0.157 4.313 4.470 0.000 0.000 0.222 15 S C 1.848 176.387 174.600 -0.100 0.000 1.031 15 S CA 1.779 59.989 58.200 0.015 0.000 0.993 15 S CB -1.148 62.114 63.200 0.103 0.000 0.859 15 S HN 0.866 nan 8.310 nan 0.000 0.453 16 H N 1.837 120.667 119.070 -0.400 0.000 2.456 16 H HA 0.119 4.675 4.556 -0.000 0.000 0.296 16 H C 2.268 177.395 175.328 -0.336 0.000 1.079 16 H CA 1.827 57.611 56.048 -0.440 0.000 1.322 16 H CB -0.255 29.042 29.762 -0.775 0.000 1.388 16 H HN 0.468 nan 8.280 nan 0.000 0.538 17 R N -0.388 119.860 120.500 -0.420 0.000 2.075 17 R HA -0.028 4.312 4.340 0.000 0.000 0.226 17 R C 2.388 178.270 176.300 -0.697 0.000 1.114 17 R CA 1.084 56.880 56.100 -0.507 0.000 0.972 17 R CB -0.210 29.859 30.300 -0.384 0.000 0.869 17 R HN 0.471 nan 8.270 nan 0.000 0.437 18 L N 0.321 121.227 121.223 -0.529 0.000 2.023 18 L HA 0.024 4.364 4.340 0.000 0.000 0.205 18 L C 2.246 178.957 176.870 -0.265 0.000 1.073 18 L CA 1.705 56.242 54.840 -0.506 0.000 0.745 18 L CB -0.469 41.423 42.059 -0.278 0.000 0.900 18 L HN 0.227 nan 8.230 nan 0.000 0.435 19 A N -0.278 122.445 122.820 -0.161 0.000 2.194 19 A HA -0.210 4.110 4.320 0.000 0.000 0.220 19 A C 2.057 179.618 177.584 -0.039 0.000 1.162 19 A CA 1.745 53.751 52.037 -0.051 0.000 0.674 19 A CB -0.743 18.245 19.000 -0.020 0.000 0.789 19 A HN 0.553 nan 8.150 nan 0.000 0.470 20 L N -1.341 119.802 121.223 -0.133 0.000 2.034 20 L HA -0.031 4.309 4.340 0.000 0.000 0.203 20 L C 2.294 179.284 176.870 0.200 0.000 1.074 20 L CA 1.736 56.552 54.840 -0.040 0.000 0.748 20 L CB -0.867 41.111 42.059 -0.135 0.000 0.905 20 L HN 0.528 nan 8.230 nan 0.000 0.439 21 Y N -0.317 119.988 120.300 0.008 0.000 2.241 21 Y HA -0.297 4.253 4.550 -0.000 0.000 0.286 21 Y C 2.483 178.619 175.900 0.393 0.000 1.166 21 Y CA 0.828 59.032 58.100 0.174 0.000 1.203 21 Y CB -0.247 38.153 38.460 -0.100 0.000 0.977 21 Y HN 0.263 nan 8.280 nan 0.000 0.529 22 R N -0.096 120.666 120.500 0.436 0.000 2.240 22 R HA -0.028 4.312 4.340 0.000 0.000 0.203 22 R C 1.217 177.612 176.300 0.157 0.000 1.011 22 R CA 0.673 56.955 56.100 0.304 0.000 1.007 22 R CB -0.193 30.240 30.300 0.222 0.000 0.911 22 R HN 0.499 nan 8.270 nan 0.000 0.468 23 N N 0.243 119.026 118.700 0.139 0.000 2.353 23 N HA -0.011 4.729 4.740 0.000 0.000 0.185 23 N C 0.997 176.563 175.510 0.094 0.000 1.098 23 N CA 0.146 53.251 53.050 0.092 0.000 0.872 23 N CB 0.446 38.975 38.487 0.071 0.000 0.970 23 N HN 0.224 nan 8.380 nan 0.000 0.467 24 Q N -0.373 119.500 119.800 0.123 0.000 2.281 24 Q HA 0.242 4.582 4.340 0.000 0.000 0.215 24 Q C 1.401 177.447 176.000 0.077 0.000 0.867 24 Q CA -0.029 55.834 55.803 0.100 0.000 0.940 24 Q CB 0.782 29.585 28.738 0.109 0.000 1.111 24 Q HN 0.277 nan 8.270 nan 0.000 0.513 25 A N 1.285 124.145 122.820 0.067 0.000 1.901 25 A HA -0.023 4.297 4.320 0.000 0.000 0.210 25 A C 1.878 179.451 177.584 -0.019 0.000 1.208 25 A CA 0.649 52.669 52.037 -0.027 0.000 0.644 25 A CB 0.057 18.966 19.000 -0.150 0.000 0.863 25 A HN 0.042 nan 8.150 nan 0.000 0.454 26 K N -0.060 120.343 120.400 0.005 0.000 2.057 26 K HA -0.078 4.242 4.320 0.000 0.000 0.207 26 K C 2.385 179.000 176.600 0.025 0.000 1.049 26 K CA 1.446 57.734 56.287 0.001 0.000 0.931 26 K CB -0.232 32.275 32.500 0.011 0.000 0.714 26 K HN 0.364 nan 8.250 nan 0.000 0.440 27 S N 1.437 117.179 115.700 0.069 0.000 2.343 27 S HA -0.118 4.352 4.470 0.000 0.000 0.219 27 S C 1.876 176.576 174.600 0.166 0.000 1.033 27 S CA 1.123 59.412 58.200 0.148 0.000 1.014 27 S CB -0.245 63.039 63.200 0.139 0.000 0.915 27 S HN 0.286 nan 8.310 nan 0.000 0.435 28 L N 0.778 122.061 121.223 0.100 0.000 2.017 28 L HA -0.062 4.278 4.340 0.000 0.000 0.208 28 L C 1.553 178.461 176.870 0.063 0.000 1.073 28 L CA 1.368 56.260 54.840 0.087 0.000 0.745 28 L CB -0.228 41.860 42.059 0.049 0.000 0.894 28 L HN 0.252 nan 8.230 nan 0.000 0.432 29 L N -0.034 121.201 121.223 0.020 0.000 2.700 29 L HA -0.038 4.302 4.340 0.000 0.000 0.240 29 L C 0.723 177.582 176.870 -0.018 0.000 1.162 29 L CA 1.244 56.084 54.840 0.000 0.000 0.874 29 L CB -0.686 41.356 42.059 -0.028 0.000 1.001 29 L HN 0.318 nan 8.230 nan 0.000 0.447 30 T N -3.609 110.922 114.554 -0.038 0.000 3.672 30 T HA 0.291 4.641 4.350 0.000 0.000 0.296 30 T C 0.437 174.957 174.700 -0.299 0.000 0.979 30 T CA -0.253 61.758 62.100 -0.149 0.000 1.013 30 T CB -0.084 68.665 68.868 -0.199 0.000 1.184 30 T HN 0.146 nan 8.240 nan 0.000 0.477 31 H N -0.604 118.472 119.070 0.011 0.000 3.723 31 H HA 0.237 4.793 4.556 0.000 0.000 0.254 31 H C 1.857 177.195 175.328 0.017 0.000 1.097 31 H CA 0.522 56.578 56.048 0.013 0.000 1.170 31 H CB 0.583 30.352 29.762 0.012 0.000 1.378 31 H HN 0.437 nan 8.280 nan 0.000 0.834 32 G N 1.797 110.673 108.800 0.126 0.000 2.934 32 G HA2 -0.369 3.591 3.960 0.000 0.000 0.231 32 G HA3 -0.369 3.591 3.960 0.000 0.000 0.231 32 G C 0.535 175.486 174.900 0.085 0.000 1.235 32 G CA 0.981 46.136 45.100 0.092 0.000 0.812 32 G HN 0.374 nan 8.290 nan 0.000 0.521 33 R N -0.277 120.274 120.500 0.086 0.000 2.628 33 R HA 0.754 5.094 4.340 0.000 0.000 0.288 33 R C -0.660 175.659 176.300 0.031 0.000 0.980 33 R CA -0.778 55.353 56.100 0.052 0.000 0.891 33 R CB 1.873 32.194 30.300 0.035 0.000 1.188 33 R HN 0.199 nan 8.270 nan 0.000 0.450 34 I N 1.094 121.675 120.570 0.018 0.000 2.828 34 I HA 0.419 4.589 4.170 0.000 0.000 0.302 34 I C -0.405 175.707 176.117 -0.008 0.000 1.101 34 I CA -0.654 60.643 61.300 -0.005 0.000 1.031 34 I CB 2.479 40.489 38.000 0.018 0.000 1.231 34 I HN 0.563 nan 8.210 nan 0.000 0.427 35 T N 3.520 118.061 114.554 -0.022 0.000 2.815 35 T HA 0.610 4.960 4.350 0.000 0.000 0.289 35 T C 0.227 174.922 174.700 -0.008 0.000 1.000 35 T CA -0.471 61.621 62.100 -0.014 0.000 0.958 35 T CB 1.536 70.392 68.868 -0.020 0.000 0.944 35 T HN 0.880 nan 8.240 nan 0.000 0.442 36 T N -0.583 113.971 114.554 -0.000 0.000 2.550 36 T HA 0.706 5.056 4.350 0.000 0.000 0.256 36 T C 0.333 175.036 174.700 0.005 0.000 0.866 36 T CA -0.523 61.580 62.100 0.004 0.000 1.163 36 T CB 0.914 69.788 68.868 0.011 0.000 1.460 36 T HN 0.527 nan 8.240 nan 0.000 0.498 37 T N -0.539 114.020 114.554 0.008 0.000 2.899 37 T HA 0.445 4.795 4.350 0.000 0.000 0.284 37 T C 1.571 176.275 174.700 0.007 0.000 1.004 37 T CA -0.189 61.915 62.100 0.008 0.000 1.043 37 T CB 0.774 69.649 68.868 0.011 0.000 1.013 37 T HN 0.479 nan 8.240 nan 0.000 0.518 38 V N 3.352 123.270 119.914 0.006 0.000 2.231 38 V HA -0.124 3.996 4.120 0.000 0.000 0.250 38 V C -0.362 175.733 176.094 0.003 0.000 1.058 38 V CA 2.079 64.382 62.300 0.004 0.000 1.022 38 V CB -1.895 29.931 31.823 0.004 0.000 0.640 38 V HN 0.768 nan 8.190 nan 0.000 0.445 39 P HA -0.182 nan 4.420 nan 0.000 0.213 39 P C 1.696 178.997 177.300 0.002 0.000 1.170 39 P CA 1.631 64.735 63.100 0.006 0.000 0.902 39 P CB -0.127 31.581 31.700 0.013 0.000 0.789 40 K N -0.528 119.877 120.400 0.009 0.000 2.059 40 K HA -0.207 4.113 4.320 0.000 0.000 0.212 40 K C 2.153 178.738 176.600 -0.025 0.000 1.050 40 K CA 1.868 58.160 56.287 0.008 0.000 0.927 40 K CB -0.931 31.583 32.500 0.023 0.000 0.714 40 K HN 0.071 nan 8.250 nan 0.000 0.447 41 A N 1.974 124.786 122.820 -0.013 0.000 1.851 41 A HA -0.215 4.105 4.320 0.000 0.000 0.216 41 A C 1.891 179.457 177.584 -0.030 0.000 1.195 41 A CA 1.728 53.755 52.037 -0.017 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 -0.911 119.476 120.400 -0.022 0.000 2.444 42 K HA -0.222 4.098 4.320 0.000 0.000 0.200 42 K C 1.825 178.398 176.600 -0.045 0.000 1.045 42 K CA 1.625 57.898 56.287 -0.023 0.000 0.934 42 K CB -0.021 32.472 32.500 -0.012 0.000 0.756 42 K HN 0.584 nan 8.250 nan 0.000 0.477 43 E N 0.348 120.500 120.200 -0.080 0.000 2.175 43 E HA -0.001 4.349 4.350 0.000 0.000 0.195 43 E C 1.642 178.089 176.600 -0.255 0.000 0.934 43 E CA 0.054 56.357 56.400 -0.162 0.000 0.870 43 E CB -0.073 29.519 29.700 -0.180 0.000 0.838 43 E HN 0.005 nan 8.360 nan 0.000 0.474 44 L N 2.118 123.205 121.223 -0.226 0.000 2.081 44 L HA -0.217 4.123 4.340 0.000 0.000 0.212 44 L C 1.990 178.844 176.870 -0.027 0.000 1.080 44 L CA 2.237 56.986 54.840 -0.152 0.000 0.754 44 L CB -0.912 41.113 42.059 -0.057 0.000 0.893 44 L HN 0.202 nan 8.230 nan 0.000 0.433 45 R N -0.150 120.337 120.500 -0.022 0.000 2.235 45 R HA -0.199 4.141 4.340 0.000 0.000 0.222 45 R C 2.227 178.558 176.300 0.052 0.000 1.095 45 R CA 1.800 57.910 56.100 0.017 0.000 0.863 45 R CB -1.973 28.333 30.300 0.010 0.000 0.824 45 R HN 0.250 nan 8.270 nan 0.000 0.432 46 G N 0.405 109.230 108.800 0.043 0.000 2.597 46 G HA2 -0.369 3.591 3.960 0.000 0.000 0.222 46 G HA3 -0.369 3.591 3.960 0.000 0.000 0.222 46 G C 1.246 176.246 174.900 0.167 0.000 1.135 46 G CA 1.148 46.295 45.100 0.079 0.000 0.759 46 G HN 0.391 nan 8.290 nan 0.000 0.595 47 F N 1.356 121.269 119.950 -0.061 0.000 2.046 47 F HA -0.088 4.439 4.527 -0.000 0.000 0.297 47 F C 2.809 178.635 175.800 0.043 0.000 1.123 47 F CA 1.306 59.291 58.000 -0.025 0.000 1.199 47 F CB -0.860 38.074 39.000 -0.111 0.000 0.972 47 F HN 0.046 nan 8.300 nan 0.000 0.474 48 V N 0.782 120.689 119.914 -0.012 0.000 2.237 48 V HA -0.325 3.795 4.120 0.000 0.000 0.245 48 V C 2.136 178.194 176.094 -0.060 0.000 1.046 48 V CA 2.219 64.430 62.300 -0.149 0.000 1.007 48 V CB -0.924 30.840 31.823 -0.098 0.000 0.638 48 V HN 0.199 nan 8.190 nan 0.000 0.445 49 D N -0.817 119.611 120.400 0.048 0.000 2.242 49 D HA -0.301 4.339 4.640 0.000 0.000 0.190 49 D C 1.982 178.321 176.300 0.065 0.000 1.012 49 D CA 2.285 56.365 54.000 0.133 0.000 0.875 49 D CB -0.407 40.542 40.800 0.250 0.000 0.922 49 D HN 0.686 nan 8.370 nan 0.000 0.448 50 H N -0.259 118.825 119.070 0.023 0.000 2.251 50 H HA -0.111 4.445 4.556 -0.000 0.000 0.294 50 H C 1.979 177.283 175.328 -0.041 0.000 1.078 50 H CA 1.513 57.571 56.048 0.016 0.000 1.246 50 H CB -0.664 29.139 29.762 0.070 0.000 1.358 50 H HN 0.056 nan 8.280 nan 0.000 0.488 51 L N 0.088 121.212 121.223 -0.165 0.000 2.021 51 L HA -0.230 4.110 4.340 0.000 0.000 0.215 51 L C 2.580 179.321 176.870 -0.215 0.000 1.074 51 L CA 1.302 56.007 54.840 -0.225 0.000 0.760 51 L CB -0.796 41.135 42.059 -0.214 0.000 0.889 51 L HN 0.400 nan 8.230 nan 0.000 0.433 52 I N -0.907 119.486 120.570 -0.295 0.000 2.118 52 I HA -0.360 3.810 4.170 0.000 0.000 0.241 52 I C 2.608 178.418 176.117 -0.511 0.000 1.070 52 I CA 1.813 62.827 61.300 -0.478 0.000 1.327 52 I CB -1.468 36.004 38.000 -0.881 0.000 1.034 52 I HN 0.447 nan 8.210 nan 0.000 0.405 53 H N 0.804 119.508 119.070 -0.610 0.000 2.456 53 H HA -0.132 4.424 4.556 -0.000 0.000 0.296 53 H C 2.140 177.316 175.328 -0.252 0.000 1.079 53 H CA 1.338 57.165 56.048 -0.369 0.000 1.322 53 H CB -0.094 29.591 29.762 -0.128 0.000 1.388 53 H HN 0.172 nan 8.280 nan 0.000 0.538 54 L N 0.381 121.566 121.223 -0.063 0.000 2.156 54 L HA -0.005 4.335 4.340 0.000 0.000 0.208 54 L C 2.787 179.601 176.870 -0.094 0.000 1.095 54 L CA 1.352 56.157 54.840 -0.058 0.000 0.770 54 L CB -0.669 41.299 42.059 -0.151 0.000 0.914 54 L HN 0.292 nan 8.230 nan 0.000 0.439 55 A N -1.011 121.726 122.820 -0.139 0.000 1.972 55 A HA -0.223 4.097 4.320 0.000 0.000 0.219 55 A C 2.322 179.561 177.584 -0.575 0.000 1.169 55 A CA 1.569 53.352 52.037 -0.424 0.000 0.635 55 A CB -0.380 18.571 19.000 -0.082 0.000 0.810 55 A HN 0.354 nan 8.150 nan 0.000 0.446 56 K N -0.171 120.030 120.400 -0.331 0.000 2.001 56 K HA -0.198 4.122 4.320 0.000 0.000 0.214 56 K C 1.670 178.118 176.600 -0.254 0.000 1.050 56 K CA 1.875 58.000 56.287 -0.269 0.000 0.934 56 K CB -0.225 32.106 32.500 -0.282 0.000 0.718 56 K HN 0.663 nan 8.250 nan 0.000 0.443 57 R N 0.781 121.168 120.500 -0.188 0.000 2.391 57 R HA 0.110 4.450 4.340 0.000 0.000 0.225 57 R C 0.567 176.755 176.300 -0.187 0.000 1.079 57 R CA 0.290 56.313 56.100 -0.128 0.000 1.147 57 R CB -0.632 29.653 30.300 -0.025 0.000 1.103 57 R HN 0.011 nan 8.270 nan 0.000 0.499 58 G N 2.886 111.428 108.800 -0.429 0.000 2.554 58 G HA2 -0.194 3.766 3.960 0.000 0.000 0.302 58 G HA3 -0.194 3.766 3.960 0.000 0.000 0.302 58 G C -0.576 174.238 174.900 -0.144 0.000 0.537 58 G CA 0.196 44.907 45.100 -0.648 0.000 1.710 58 G HN 0.666 nan 8.290 nan 0.000 0.372 59 D N 1.681 122.105 120.400 0.040 0.000 2.299 59 D HA 0.238 4.878 4.640 0.000 0.000 0.243 59 D C 1.343 177.762 176.300 0.197 0.000 0.982 59 D CA -1.251 52.813 54.000 0.106 0.000 0.924 59 D CB 1.012 41.855 40.800 0.072 0.000 1.238 59 D HN 0.030 nan 8.370 nan 0.000 0.484 60 L N 1.258 122.574 121.223 0.154 0.000 2.026 60 L HA -0.318 4.022 4.340 0.000 0.000 0.231 60 L C 2.073 179.035 176.870 0.153 0.000 1.095 60 L CA 2.306 57.228 54.840 0.136 0.000 0.810 60 L CB -1.264 40.853 42.059 0.098 0.000 0.909 60 L HN 0.769 nan 8.230 nan 0.000 0.444 61 H N -0.285 118.825 119.070 0.067 0.000 2.340 61 H HA -0.215 4.341 4.556 -0.000 0.000 0.294 61 H C 1.983 177.360 175.328 0.081 0.000 1.056 61 H CA 2.343 58.426 56.048 0.058 0.000 1.185 61 H CB -0.414 29.377 29.762 0.047 0.000 1.379 61 H HN 0.507 nan 8.280 nan 0.000 0.540 62 A N 1.642 124.663 122.820 0.334 0.000 1.985 62 A HA -0.302 4.018 4.320 0.000 0.000 0.223 62 A C 2.654 180.373 177.584 0.225 0.000 1.189 62 A CA 2.269 54.461 52.037 0.257 0.000 0.658 62 A CB -0.974 18.166 19.000 0.234 0.000 0.820 62 A HN 0.615 nan 8.150 nan 0.000 0.464 63 R N -0.635 120.033 120.500 0.281 0.000 2.088 63 R HA -0.181 4.159 4.340 0.000 0.000 0.232 63 R C 2.489 178.711 176.300 -0.130 0.000 1.136 63 R CA 1.881 57.984 56.100 0.006 0.000 0.926 63 R CB -0.340 29.946 30.300 -0.023 0.000 0.837 63 R HN 0.585 nan 8.270 nan 0.000 0.429 64 R N 0.231 120.671 120.500 -0.100 0.000 2.096 64 R HA -0.180 4.160 4.340 0.000 0.000 0.240 64 R C 2.272 178.489 176.300 -0.140 0.000 1.139 64 R CA 1.479 57.500 56.100 -0.131 0.000 0.952 64 R CB -0.645 29.571 30.300 -0.140 0.000 0.854 64 R HN 0.223 nan 8.270 nan 0.000 0.436 65 L N 0.782 121.900 121.223 -0.175 0.000 2.349 65 L HA -0.117 4.223 4.340 0.000 0.000 0.220 65 L C 1.685 178.531 176.870 -0.039 0.000 1.130 65 L CA 1.501 56.266 54.840 -0.124 0.000 0.791 65 L CB 0.013 42.004 42.059 -0.114 0.000 0.918 65 L HN -0.034 nan 8.230 nan 0.000 0.444 66 V N -1.911 117.968 119.914 -0.058 0.000 2.795 66 V HA -0.064 4.056 4.120 0.000 0.000 0.243 66 V C 2.345 178.384 176.094 -0.091 0.000 1.069 66 V CA 0.220 62.481 62.300 -0.065 0.000 1.089 66 V CB -0.171 31.600 31.823 -0.087 0.000 0.756 66 V HN 0.209 nan 8.190 nan 0.000 0.471 67 L N 0.468 121.618 121.223 -0.122 0.000 2.137 67 L HA -0.228 4.112 4.340 0.000 0.000 0.213 67 L C 2.659 179.494 176.870 -0.058 0.000 1.085 67 L CA 1.986 56.761 54.840 -0.108 0.000 0.760 67 L CB -1.206 40.788 42.059 -0.109 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 -0.217 4.123 4.340 0.000 0.000 0.239 68 R C 1.883 178.199 176.300 0.026 0.000 1.133 68 R CA 2.017 58.116 56.100 -0.000 0.000 0.935 68 R CB -0.284 30.028 30.300 0.019 0.000 0.853 68 R HN 0.446 nan 8.270 nan 0.000 0.433 69 D N 0.409 120.835 120.400 0.044 0.000 2.113 69 D HA -0.012 4.628 4.640 0.000 0.000 0.206 69 D C 0.623 176.938 176.300 0.025 0.000 0.979 69 D CA 0.850 54.899 54.000 0.082 0.000 0.862 69 D CB -0.263 40.607 40.800 0.117 0.000 1.013 69 D HN 0.057 nan 8.370 nan 0.000 0.455 70 L N 1.977 123.180 121.223 -0.033 0.000 2.385 70 L HA 0.126 4.466 4.340 0.000 0.000 0.281 70 L C 1.305 178.146 176.870 -0.048 0.000 1.106 70 L CA -0.220 54.591 54.840 -0.049 0.000 0.856 70 L CB 0.949 42.955 42.059 -0.088 0.000 1.186 70 L HN -0.107 nan 8.230 nan 0.000 0.453 71 Q N 1.114 120.896 119.800 -0.029 0.000 2.311 71 Q HA -0.088 4.252 4.340 0.000 0.000 0.203 71 Q C 0.304 176.276 176.000 -0.046 0.000 0.954 71 Q CA 0.590 56.374 55.803 -0.031 0.000 0.885 71 Q CB 0.063 28.793 28.738 -0.014 0.000 0.963 71 Q HN 0.589 nan 8.270 nan 0.000 0.471 72 D N -0.753 119.616 120.400 -0.051 0.000 2.346 72 D HA -0.026 4.614 4.640 0.000 0.000 0.260 72 D C 0.855 177.108 176.300 -0.079 0.000 1.252 72 D CA 0.014 53.980 54.000 -0.057 0.000 0.895 72 D CB 1.099 41.868 40.800 -0.052 0.000 1.097 72 D HN -0.063 nan 8.370 nan 0.000 0.489 73 V N 4.672 124.542 119.914 -0.074 0.000 2.295 73 V HA -0.247 3.873 4.120 0.000 0.000 0.246 73 V C 2.406 178.446 176.094 -0.090 0.000 1.049 73 V CA 1.830 64.076 62.300 -0.089 0.000 1.024 73 V CB -0.644 31.138 31.823 -0.068 0.000 0.648 73 V HN 0.524 nan 8.190 nan 0.000 0.447 74 K N 0.132 120.492 120.400 -0.067 0.000 2.032 74 K HA -0.160 4.160 4.320 0.000 0.000 0.209 74 K C 2.092 178.655 176.600 -0.063 0.000 1.048 74 K CA 1.422 57.675 56.287 -0.056 0.000 0.927 74 K CB -0.569 31.905 32.500 -0.044 0.000 0.712 74 K HN 0.266 nan 8.250 nan 0.000 0.441 75 L N 0.556 121.737 121.223 -0.070 0.000 2.083 75 L HA -0.135 4.205 4.340 0.000 0.000 0.209 75 L C 2.194 179.011 176.870 -0.088 0.000 1.083 75 L CA 1.483 56.281 54.840 -0.070 0.000 0.752 75 L CB -0.891 41.126 42.059 -0.070 0.000 0.899 75 L HN 0.196 nan 8.230 nan 0.000 0.433 76 V N 0.348 120.178 119.914 -0.139 0.000 2.295 76 V HA -0.291 3.829 4.120 0.000 0.000 0.246 76 V C 2.836 178.823 176.094 -0.179 0.000 1.049 76 V CA 1.665 63.822 62.300 -0.238 0.000 1.024 76 V CB -0.259 31.335 31.823 -0.381 0.000 0.648 76 V HN 0.492 nan 8.190 nan 0.000 0.447 77 R N -0.026 120.404 120.500 -0.116 0.000 2.083 77 R HA -0.213 4.127 4.340 0.000 0.000 0.237 77 R C 2.390 178.703 176.300 0.021 0.000 1.137 77 R CA 1.868 57.950 56.100 -0.030 0.000 0.951 77 R CB -0.512 29.771 30.300 -0.028 0.000 0.851 77 R HN 0.478 nan 8.270 nan 0.000 0.434 78 K N 1.052 121.450 120.400 -0.004 0.000 2.519 78 K HA -0.074 4.246 4.320 0.000 0.000 0.196 78 K C 1.734 178.356 176.600 0.037 0.000 1.041 78 K CA 0.637 56.930 56.287 0.010 0.000 0.954 78 K CB 0.152 32.644 32.500 -0.012 0.000 0.774 78 K HN 0.145 nan 8.250 nan 0.000 0.480 79 L N -0.340 120.918 121.223 0.058 0.000 2.349 79 L HA 0.109 4.449 4.340 0.000 0.000 0.200 79 L C 1.552 178.572 176.870 0.250 0.000 1.064 79 L CA 0.946 55.854 54.840 0.114 0.000 0.821 79 L CB -0.554 41.548 42.059 0.072 0.000 1.027 79 L HN 0.175 nan 8.230 nan 0.000 0.476 80 F N 0.832 120.765 119.950 -0.029 0.000 2.206 80 F HA -0.154 4.374 4.527 0.000 0.000 0.298 80 F C 2.101 177.892 175.800 -0.014 0.000 1.090 80 F CA 0.815 58.800 58.000 -0.024 0.000 1.323 80 F CB 0.321 39.306 39.000 -0.026 0.000 1.028 80 F HN 0.199 nan 8.300 nan 0.000 0.492 81 D N -0.539 119.967 120.400 0.176 0.000 2.333 81 D HA -0.030 4.610 4.640 0.000 0.000 0.208 81 D C 1.302 177.629 176.300 0.045 0.000 0.984 81 D CA 0.828 54.878 54.000 0.083 0.000 0.873 81 D CB 0.193 41.033 40.800 0.066 0.000 0.935 81 D HN 0.467 nan 8.370 nan 0.000 0.521 82 E N 0.027 120.258 120.200 0.053 0.000 2.907 82 E HA 0.098 4.448 4.350 0.000 0.000 0.197 82 E C 1.741 178.363 176.600 0.037 0.000 1.150 82 E CA -0.512 55.904 56.400 0.028 0.000 1.134 82 E CB 0.392 30.105 29.700 0.022 0.000 2.214 82 E HN -0.100 nan 8.360 nan 0.000 0.541 83 I N 2.139 122.750 120.570 0.070 0.000 2.874 83 I HA -0.244 3.926 4.170 0.000 0.000 0.271 83 I C 1.969 178.227 176.117 0.234 0.000 1.263 83 I CA 1.176 62.556 61.300 0.134 0.000 1.443 83 I CB -1.718 36.357 38.000 0.125 0.000 1.100 83 I HN 0.166 nan 8.210 nan 0.000 0.480 84 A N 1.563 124.465 122.820 0.136 0.000 1.896 84 A HA 0.112 4.432 4.320 0.000 0.000 0.213 84 A C 0.011 177.669 177.584 0.124 0.000 1.306 84 A CA 0.439 52.551 52.037 0.125 0.000 0.626 84 A CB -1.669 17.310 19.000 -0.035 0.000 0.994 84 A HN 0.256 nan 8.150 nan 0.000 0.475 85 P HA -0.146 nan 4.420 nan 0.000 0.220 85 P C 0.821 178.069 177.300 -0.087 0.000 1.144 85 P CA 0.942 64.026 63.100 -0.027 0.000 0.800 85 P CB -0.182 31.495 31.700 -0.039 0.000 0.772 86 R N -2.433 117.954 120.500 -0.188 0.000 2.395 86 R HA -0.086 4.254 4.340 0.000 0.000 0.203 86 R C 0.594 176.358 176.300 -0.893 0.000 1.076 86 R CA 0.936 56.743 56.100 -0.488 0.000 1.059 86 R CB -0.331 29.629 30.300 -0.566 0.000 0.860 86 R HN 0.389 nan 8.270 nan 0.000 0.476 87 Y N -2.558 117.754 120.300 0.019 0.000 3.062 87 Y HA 0.181 4.731 4.550 -0.000 0.000 0.137 87 Y C 1.478 177.384 175.900 0.010 0.000 0.889 87 Y CA -0.907 57.223 58.100 0.050 0.000 1.890 87 Y CB -0.225 38.326 38.460 0.151 0.000 1.291 87 Y HN -0.288 nan 8.280 nan 0.000 0.281 88 R N 0.673 121.279 120.500 0.178 0.000 4.059 88 R HA -0.285 4.055 4.340 0.000 0.000 0.421 88 R C -0.272 176.050 176.300 0.036 0.000 1.034 88 R CA 2.321 58.451 56.100 0.049 0.000 1.621 88 R CB -1.426 28.876 30.300 0.004 0.000 2.247 88 R HN 0.659 nan 8.270 nan 0.000 0.540 89 D N -1.061 119.375 120.400 0.059 0.000 2.473 89 D HA 0.063 4.703 4.640 0.000 0.000 0.242 89 D C 0.422 176.747 176.300 0.042 0.000 1.106 89 D CA -0.220 53.800 54.000 0.032 0.000 0.854 89 D CB 0.272 41.080 40.800 0.013 0.000 1.192 89 D HN 0.170 nan 8.370 nan 0.000 0.503 90 R N 2.045 122.599 120.500 0.089 0.000 2.216 90 R HA 0.171 4.511 4.340 0.000 0.000 0.332 90 R C -0.533 175.769 176.300 0.002 0.000 1.056 90 R CA -0.038 56.093 56.100 0.053 0.000 0.901 90 R CB 0.350 30.723 30.300 0.123 0.000 1.039 90 R HN -0.082 nan 8.270 nan 0.000 0.456 91 Q N 3.299 123.069 119.800 -0.049 0.000 2.490 91 Q HA 0.297 4.637 4.340 0.000 0.000 0.226 91 Q C 0.065 175.971 176.000 -0.158 0.000 1.132 91 Q CA 0.201 55.973 55.803 -0.052 0.000 0.928 91 Q CB 1.476 30.213 28.738 -0.002 0.000 1.299 91 Q HN 1.012 nan 8.270 nan 0.000 0.528 92 G N 0.648 109.202 108.800 -0.409 0.000 2.710 92 G HA2 0.024 3.984 3.960 0.000 0.000 0.668 92 G HA3 0.024 3.984 3.960 0.000 0.000 0.668 92 G C 0.268 174.569 174.900 -0.997 0.000 1.320 92 G CA -0.356 44.367 45.100 -0.629 0.000 0.860 92 G HN 1.071 nan 8.290 nan 0.000 0.538 93 G N -1.564 106.900 108.800 -0.559 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 0.447 175.127 174.900 -0.366 0.000 1.014 93 G CA 1.345 46.248 45.100 -0.327 0.000 1.097 93 G HN 1.871 nan 8.290 nan 0.000 0.512 94 Y N -0.221 120.014 120.300 -0.108 0.000 2.547 94 Y HA 0.478 5.028 4.550 0.000 0.000 0.325 94 Y C 1.539 177.390 175.900 -0.080 0.000 1.165 94 Y CA 0.300 58.289 58.100 -0.185 0.000 1.300 94 Y CB 0.072 38.258 38.460 -0.457 0.000 1.126 94 Y HN 0.347 nan 8.280 nan 0.000 0.513 95 T N 0.578 115.171 114.554 0.065 0.000 2.896 95 T HA 0.667 5.017 4.350 0.000 0.000 0.297 95 T C -1.448 173.271 174.700 0.033 0.000 1.108 95 T CA -0.890 61.244 62.100 0.057 0.000 1.004 95 T CB 1.802 70.702 68.868 0.054 0.000 1.159 95 T HN 0.319 nan 8.240 nan 0.000 0.499 96 R N 2.292 122.812 120.500 0.033 0.000 2.604 96 R HA 0.704 5.044 4.340 0.000 0.000 0.281 96 R C -2.083 174.229 176.300 0.019 0.000 1.020 96 R CA -0.657 55.457 56.100 0.023 0.000 0.899 96 R CB 1.819 32.136 30.300 0.027 0.000 1.205 96 R HN 0.502 nan 8.270 nan 0.000 0.450 97 V N 5.484 125.405 119.914 0.012 0.000 2.447 97 V HA 0.453 4.573 4.120 0.000 0.000 0.292 97 V C -0.632 175.466 176.094 0.007 0.000 1.021 97 V CA -0.754 61.551 62.300 0.009 0.000 0.850 97 V CB 1.455 33.281 31.823 0.005 0.000 1.005 97 V HN 0.573 nan 8.190 nan 0.000 0.426 98 L N 5.596 126.823 121.223 0.007 0.000 2.349 98 L HA 0.618 4.958 4.340 0.000 0.000 0.278 98 L C -0.157 176.716 176.870 0.005 0.000 0.996 98 L CA -0.942 53.902 54.840 0.006 0.000 0.825 98 L CB 2.312 44.375 42.059 0.007 0.000 1.243 98 L HN 0.575 nan 8.230 nan 0.000 0.412 99 K N 4.296 124.698 120.400 0.004 0.000 2.249 99 K HA 0.502 4.822 4.320 0.000 0.000 0.280 99 K C -0.660 175.941 176.600 0.003 0.000 1.033 99 K CA -0.574 55.715 56.287 0.003 0.000 0.946 99 K CB 1.496 33.997 32.500 0.003 0.000 1.005 99 K HN 0.268 nan 8.250 nan 0.000 0.469 100 L N 0.807 122.032 121.223 0.003 0.000 2.365 100 L HA 0.613 4.953 4.340 0.000 0.000 0.267 100 L C 0.728 177.600 176.870 0.002 0.000 1.033 100 L CA -1.201 53.641 54.840 0.002 0.000 0.802 100 L CB 0.095 42.155 42.059 0.001 0.000 1.267 100 L HN 0.806 nan 8.230 nan 0.000 0.457 101 A N -0.152 122.669 122.820 0.002 0.000 2.272 101 A HA 0.509 4.829 4.320 0.000 0.000 0.275 101 A C -0.171 177.414 177.584 0.002 0.000 1.096 101 A CA -0.128 51.910 52.037 0.002 0.000 0.822 101 A CB -0.054 18.947 19.000 0.002 0.000 1.088 101 A HN 0.836 nan 8.150 nan 0.000 0.495 102 E N -0.955 119.246 120.200 0.002 0.000 7.597 102 E HA -0.122 4.228 4.350 0.000 0.000 0.453 102 E C -0.746 175.855 176.600 0.002 0.000 0.390 102 E CA 0.456 56.857 56.400 0.002 0.000 0.710 102 E CB -0.152 29.549 29.700 0.001 0.000 0.966 102 E HN 0.742 nan 8.360 nan 0.000 0.263 103 R N 2.064 122.565 120.500 0.003 0.000 2.797 103 R HA 0.539 4.879 4.340 0.000 0.000 0.251 103 R C -0.039 176.263 176.300 0.003 0.000 1.107 103 R CA -1.117 54.984 56.100 0.003 0.000 1.084 103 R CB 0.796 31.099 30.300 0.004 0.000 1.205 103 R HN 0.323 nan 8.270 nan 0.000 0.515 104 R N 1.339 121.841 120.500 0.004 0.000 2.449 104 R HA 0.039 4.379 4.340 0.000 0.000 0.296 104 R C 0.088 176.390 176.300 0.004 0.000 1.047 104 R CA 0.239 56.341 56.100 0.004 0.000 1.018 104 R CB 0.390 30.693 30.300 0.005 0.000 0.962 104 R HN 0.298 nan 8.270 nan 0.000 0.428 105 R N 2.236 122.738 120.500 0.003 0.000 4.860 105 R HA 0.081 4.421 4.340 0.000 0.000 0.191 105 R C 0.704 177.006 176.300 0.004 0.000 1.936 105 R CA 0.118 56.220 56.100 0.003 0.000 1.609 105 R CB 0.260 30.562 30.300 0.003 0.000 1.392 105 R HN 0.843 nan 8.270 nan 0.000 0.844 106 G N 0.826 109.629 108.800 0.005 0.000 4.490 106 G HA2 -0.048 3.912 3.960 0.000 0.000 0.233 106 G HA3 -0.048 3.912 3.960 0.000 0.000 0.233 106 G C -0.023 174.880 174.900 0.006 0.000 1.027 106 G CA 0.001 45.104 45.100 0.005 0.000 0.829 106 G HN 0.475 nan 8.290 nan 0.000 0.343 107 D N -2.706 117.698 120.400 0.007 0.000 2.284 107 D HA 0.070 4.710 4.640 0.000 0.000 0.708 107 D C 1.255 177.559 176.300 0.007 0.000 0.639 107 D CA 0.874 54.878 54.000 0.007 0.000 1.234 107 D CB -1.048 39.757 40.800 0.009 0.000 1.368 107 D HN 1.336 nan 8.370 nan 0.000 0.350 108 G N 0.762 109.566 108.800 0.006 0.000 2.248 108 G HA2 0.237 4.197 3.960 0.000 0.000 0.263 108 G HA3 0.237 4.197 3.960 0.000 0.000 0.263 108 G C 0.293 175.197 174.900 0.007 0.000 1.082 108 G CA 0.341 45.444 45.100 0.006 0.000 0.863 108 G HN 1.167 nan 8.290 nan 0.000 0.495 109 A N 1.049 123.874 122.820 0.007 0.000 2.249 109 A HA 0.811 5.131 4.320 0.000 0.000 0.314 109 A C -1.476 176.112 177.584 0.006 0.000 1.290 109 A CA -1.503 50.539 52.037 0.008 0.000 0.893 109 A CB 1.168 20.174 19.000 0.009 0.000 1.165 109 A HN 0.261 nan 8.150 nan 0.000 0.530 110 P HA 0.244 nan 4.420 nan 0.000 0.271 110 P C -0.542 176.761 177.300 0.005 0.000 1.226 110 P CA 0.283 63.386 63.100 0.005 0.000 0.765 110 P CB 0.746 32.449 31.700 0.005 0.000 0.835 111 L N 2.522 123.747 121.223 0.004 0.000 2.400 111 L HA 0.845 5.185 4.340 0.000 0.000 0.264 111 L C 0.770 177.642 176.870 0.003 0.000 1.061 111 L CA -0.813 54.029 54.840 0.003 0.000 0.799 111 L CB 1.087 43.147 42.059 0.001 0.000 1.240 111 L HN 0.432 nan 8.230 nan 0.000 0.461 112 A N 0.565 123.387 122.820 0.002 0.000 2.529 112 A HA 0.822 5.142 4.320 0.000 0.000 0.296 112 A C -1.960 175.626 177.584 0.002 0.000 1.205 112 A CA -0.424 51.614 52.037 0.003 0.000 0.671 112 A CB 1.725 20.726 19.000 0.003 0.000 1.301 112 A HN 0.428 nan 8.150 nan 0.000 0.450 113 L N -0.177 121.048 121.223 0.004 0.000 2.381 113 L HA 0.823 5.163 4.340 0.000 0.000 0.268 113 L C -1.461 175.415 176.870 0.010 0.000 0.997 113 L CA -0.556 54.288 54.840 0.006 0.000 0.818 113 L CB 2.113 44.176 42.059 0.006 0.000 1.310 113 L HN 0.546 nan 8.230 nan 0.000 0.416 114 V N 4.013 123.935 119.914 0.013 0.000 2.577 114 V HA 0.582 4.702 4.120 0.000 0.000 0.303 114 V C -0.646 175.466 176.094 0.029 0.000 1.042 114 V CA -0.578 61.734 62.300 0.020 0.000 0.872 114 V CB 1.729 33.563 31.823 0.018 0.000 0.998 114 V HN 0.848 nan 8.190 nan 0.000 0.423 115 E N 3.033 123.255 120.200 0.036 0.000 2.312 115 E HA 0.491 4.841 4.350 0.000 0.000 0.267 115 E C -0.026 176.614 176.600 0.067 0.000 0.894 115 E CA -0.821 55.608 56.400 0.049 0.000 0.773 115 E CB 2.307 32.034 29.700 0.045 0.000 1.241 115 E HN 0.627 nan 8.360 nan 0.000 0.432 116 L N 2.930 124.204 121.223 0.085 0.000 2.675 116 L HA 0.046 4.386 4.340 0.000 0.000 0.238 116 L C -0.278 176.701 176.870 0.181 0.000 1.155 116 L CA 0.246 55.160 54.840 0.123 0.000 0.881 116 L CB -0.249 41.891 42.059 0.134 0.000 1.008 116 L HN 0.471 nan 8.230 nan 0.000 0.443 117 V N -0.843 119.153 119.914 0.137 0.000 3.713 117 V HA -0.300 3.820 4.120 0.000 0.000 0.529 117 V C -0.120 176.079 176.094 0.175 0.000 0.682 117 V CA 1.123 63.514 62.300 0.151 0.000 2.089 117 V CB -0.319 31.609 31.823 0.176 0.000 2.494 117 V HN 0.688 nan 8.190 nan 0.000 0.516 118 E N 0.000 120.274 120.200 0.123 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 0.064 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