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 3f1h_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 0.000 176.115 176.300 -0.308 0.000 0.893 2 R CA 0.000 55.925 56.100 -0.292 0.000 0.921 2 R CB 0.000 30.225 30.300 -0.125 0.000 0.687 3 H N 1.197 120.269 119.070 0.003 0.000 3.591 3 H HA 0.480 5.036 4.556 0.000 0.000 0.197 3 H C 0.808 176.137 175.328 0.003 0.000 1.601 3 H CA -0.029 56.021 56.048 0.003 0.000 1.631 3 H CB 0.169 29.934 29.762 0.005 0.000 0.864 3 H HN 0.387 nan 8.280 nan 0.000 0.846 4 L N -0.438 120.880 121.223 0.159 0.000 5.259 4 L HA -0.339 4.001 4.340 0.000 0.000 0.412 4 L C 1.439 178.338 176.870 0.048 0.000 0.876 4 L CA 1.662 56.548 54.840 0.078 0.000 1.762 4 L CB -1.022 41.071 42.059 0.057 0.000 1.441 4 L HN 0.470 nan 8.230 nan 0.000 0.615 5 K N 1.287 121.716 120.400 0.047 0.000 2.293 5 K HA -0.114 4.206 4.320 0.000 0.000 0.204 5 K C 1.857 178.472 176.600 0.025 0.000 1.045 5 K CA 1.425 57.730 56.287 0.030 0.000 0.933 5 K CB -0.364 32.154 32.500 0.029 0.000 0.736 5 K HN 0.897 nan 8.250 nan 0.000 0.463 6 S N -1.173 114.545 115.700 0.030 0.000 2.118 6 S HA 0.211 4.681 4.470 0.000 0.000 0.160 6 S C 0.933 175.542 174.600 0.015 0.000 1.407 6 S CA 0.094 58.307 58.200 0.021 0.000 2.425 6 S CB -0.523 62.689 63.200 0.020 0.000 0.270 6 S HN 0.308 nan 8.310 nan 0.000 0.349 7 G N -0.965 107.843 108.800 0.014 0.000 2.498 7 G HA2 0.525 4.485 3.960 0.000 0.000 0.301 7 G HA3 0.525 4.485 3.960 0.000 0.000 0.301 7 G C -0.872 174.034 174.900 0.011 0.000 1.577 7 G CA -0.377 44.728 45.100 0.010 0.000 0.868 7 G HN 0.746 nan 8.290 nan 0.000 0.599 8 R N -0.500 120.006 120.500 0.009 0.000 4.168 8 R HA -0.080 4.260 4.340 0.000 0.000 0.349 8 R C -1.075 175.237 176.300 0.020 0.000 0.241 8 R CA 0.840 56.949 56.100 0.014 0.000 1.139 8 R CB -0.545 29.767 30.300 0.021 0.000 1.201 8 R HN 1.394 nan 8.270 nan 0.000 0.453 9 K N 0.715 121.131 120.400 0.028 0.000 2.578 9 K HA 0.754 5.074 4.320 0.000 0.000 0.287 9 K C -1.737 174.891 176.600 0.047 0.000 1.010 9 K CA -0.609 55.696 56.287 0.031 0.000 0.889 9 K CB 1.593 34.107 32.500 0.023 0.000 1.514 9 K HN 0.676 nan 8.250 nan 0.000 0.424 10 L N -2.371 118.875 121.223 0.038 0.000 3.580 10 L HA 0.401 4.741 4.340 0.000 0.000 0.225 10 L C -1.495 175.380 176.870 0.008 0.000 1.011 10 L CA -0.958 53.903 54.840 0.035 0.000 1.046 10 L CB 0.240 42.322 42.059 0.038 0.000 1.522 10 L HN 0.872 nan 8.230 nan 0.000 0.413 11 N N 0.698 119.391 118.700 -0.011 0.000 2.669 11 N HA 0.619 5.359 4.740 0.000 0.000 0.306 11 N C -0.014 175.470 175.510 -0.043 0.000 1.352 11 N CA 0.303 53.345 53.050 -0.014 0.000 0.886 11 N CB 0.852 39.336 38.487 -0.004 0.000 1.107 11 N HN 0.815 nan 8.380 nan 0.000 0.534 12 R N -1.820 118.672 120.500 -0.014 0.000 3.699 12 R HA -0.282 4.058 4.340 0.000 0.000 0.539 12 R C -0.435 175.877 176.300 0.020 0.000 0.241 12 R CA 1.711 57.810 56.100 -0.001 0.000 1.674 12 R CB -1.436 28.759 30.300 -0.175 0.000 0.975 12 R HN 0.938 nan 8.270 nan 0.000 0.578 13 H N -2.132 116.959 119.070 0.034 0.000 2.949 13 H HA 0.493 5.049 4.556 0.000 0.000 0.310 13 H C 0.985 176.295 175.328 -0.030 0.000 1.405 13 H CA -0.277 55.771 56.048 -0.001 0.000 1.253 13 H CB 0.781 30.551 29.762 0.013 0.000 1.932 13 H HN 0.572 nan 8.280 nan 0.000 0.602 14 S N 0.419 116.288 115.700 0.282 0.000 2.380 14 S HA -0.310 4.160 4.470 0.000 0.000 0.229 14 S C 1.799 176.432 174.600 0.056 0.000 1.050 14 S CA 2.707 60.980 58.200 0.121 0.000 1.100 14 S CB -1.410 61.855 63.200 0.108 0.000 0.984 14 S HN 0.801 nan 8.310 nan 0.000 0.434 15 S N 1.578 117.378 115.700 0.166 0.000 2.335 15 S HA -0.110 4.360 4.470 0.000 0.000 0.217 15 S C 1.919 176.471 174.600 -0.080 0.000 1.032 15 S CA 1.128 59.361 58.200 0.055 0.000 0.985 15 S CB -1.402 61.883 63.200 0.142 0.000 0.896 15 S HN 0.739 nan 8.310 nan 0.000 0.445 16 H N 2.310 121.169 119.070 -0.352 0.000 2.466 16 H HA -0.060 4.496 4.556 0.000 0.000 0.297 16 H C 2.213 177.309 175.328 -0.387 0.000 1.113 16 H CA 2.120 57.909 56.048 -0.431 0.000 1.273 16 H CB -0.283 29.044 29.762 -0.724 0.000 1.371 16 H HN 0.538 nan 8.280 nan 0.000 0.528 17 R N -0.207 120.000 120.500 -0.488 0.000 2.090 17 R HA -0.014 4.326 4.340 0.000 0.000 0.219 17 R C 2.397 178.203 176.300 -0.823 0.000 1.100 17 R CA 0.829 56.533 56.100 -0.660 0.000 0.991 17 R CB -0.277 29.740 30.300 -0.472 0.000 0.893 17 R HN 0.389 nan 8.270 nan 0.000 0.443 18 L N 1.085 122.010 121.223 -0.496 0.000 1.989 18 L HA -0.096 4.244 4.340 0.000 0.000 0.211 18 L C 2.122 178.771 176.870 -0.368 0.000 1.071 18 L CA 2.537 57.141 54.840 -0.392 0.000 0.749 18 L CB -1.360 40.617 42.059 -0.137 0.000 0.890 18 L HN 0.344 nan 8.230 nan 0.000 0.431 19 A N 0.119 122.783 122.820 -0.259 0.000 1.978 19 A HA -0.242 4.078 4.320 0.000 0.000 0.220 19 A C 2.269 179.725 177.584 -0.214 0.000 1.170 19 A CA 1.801 53.742 52.037 -0.161 0.000 0.636 19 A CB -0.801 18.152 19.000 -0.078 0.000 0.810 19 A HN 0.571 nan 8.150 nan 0.000 0.448 20 L N -1.187 119.797 121.223 -0.398 0.000 2.017 20 L HA -0.158 4.182 4.340 0.000 0.000 0.208 20 L C 2.357 179.108 176.870 -0.198 0.000 1.073 20 L CA 1.927 56.554 54.840 -0.354 0.000 0.745 20 L CB -0.659 41.082 42.059 -0.530 0.000 0.894 20 L HN 0.555 nan 8.230 nan 0.000 0.432 21 Y N -0.650 119.425 120.300 -0.375 0.000 2.163 21 Y HA -0.232 4.318 4.550 0.000 0.000 0.288 21 Y C 2.725 178.415 175.900 -0.349 0.000 1.136 21 Y CA 0.810 58.561 58.100 -0.583 0.000 1.147 21 Y CB -0.277 37.389 38.460 -1.323 0.000 0.987 21 Y HN 0.145 nan 8.280 nan 0.000 0.509 22 R N 0.460 120.927 120.500 -0.055 0.000 2.097 22 R HA -0.195 4.145 4.340 0.000 0.000 0.236 22 R C 1.890 178.258 176.300 0.113 0.000 1.135 22 R CA 1.872 58.069 56.100 0.161 0.000 0.934 22 R CB -0.562 29.811 30.300 0.121 0.000 0.846 22 R HN 0.343 nan 8.270 nan 0.000 0.431 23 N N 0.740 119.464 118.700 0.041 0.000 2.137 23 N HA -0.184 4.556 4.740 0.000 0.000 0.190 23 N C 1.777 177.319 175.510 0.053 0.000 1.017 23 N CA 1.294 54.366 53.050 0.037 0.000 0.859 23 N CB -0.218 38.276 38.487 0.011 0.000 1.002 23 N HN 0.362 nan 8.380 nan 0.000 0.428 24 Q N -0.059 119.777 119.800 0.060 0.000 2.049 24 Q HA 0.068 4.408 4.340 0.000 0.000 0.198 24 Q C 2.106 178.166 176.000 0.099 0.000 0.971 24 Q CA 1.237 57.085 55.803 0.075 0.000 0.833 24 Q CB -0.148 28.635 28.738 0.075 0.000 0.896 24 Q HN 0.408 nan 8.270 nan 0.000 0.434 25 A N 1.788 124.702 122.820 0.157 0.000 1.865 25 A HA -0.262 4.058 4.320 0.000 0.000 0.217 25 A C 1.966 179.605 177.584 0.093 0.000 1.191 25 A CA 1.772 53.914 52.037 0.175 0.000 0.623 25 A CB -0.456 18.736 19.000 0.320 0.000 0.826 25 A HN 0.219 nan 8.150 nan 0.000 0.444 26 K N -0.284 120.167 120.400 0.084 0.000 2.015 26 K HA -0.176 4.144 4.320 0.000 0.000 0.216 26 K C 2.376 178.968 176.600 -0.014 0.000 1.052 26 K CA 1.915 58.220 56.287 0.031 0.000 0.937 26 K CB -0.406 32.113 32.500 0.032 0.000 0.719 26 K HN 0.430 nan 8.250 nan 0.000 0.446 27 S N 1.160 116.859 115.700 -0.000 0.000 2.399 27 S HA -0.084 4.386 4.470 0.000 0.000 0.231 27 S C 1.702 176.292 174.600 -0.016 0.000 1.022 27 S CA 0.689 58.870 58.200 -0.031 0.000 0.983 27 S CB -0.166 63.077 63.200 0.071 0.000 0.803 27 S HN 0.242 nan 8.310 nan 0.000 0.480 28 L N 1.480 122.725 121.223 0.036 0.000 2.056 28 L HA 0.019 4.359 4.340 0.000 0.000 0.207 28 L C 1.767 178.649 176.870 0.021 0.000 1.078 28 L CA 1.690 56.561 54.840 0.053 0.000 0.749 28 L CB -0.762 41.335 42.059 0.064 0.000 0.901 28 L HN 0.358 nan 8.230 nan 0.000 0.433 29 L N -0.935 120.286 121.223 -0.004 0.000 2.551 29 L HA -0.133 4.207 4.340 0.000 0.000 0.228 29 L C 2.176 179.004 176.870 -0.069 0.000 1.153 29 L CA 0.543 55.369 54.840 -0.024 0.000 0.851 29 L CB -0.480 41.561 42.059 -0.030 0.000 0.959 29 L HN 0.271 nan 8.230 nan 0.000 0.451 30 T N -2.379 112.085 114.554 -0.151 0.000 2.925 30 T HA -0.009 4.342 4.350 0.000 0.000 0.245 30 T C 1.613 176.150 174.700 -0.273 0.000 1.025 30 T CA 0.749 62.671 62.100 -0.298 0.000 1.149 30 T CB 0.052 68.590 68.868 -0.550 0.000 0.866 30 T HN 0.306 nan 8.240 nan 0.000 0.437 31 H N -0.376 118.709 119.070 0.025 0.000 2.648 31 H HA 0.345 4.901 4.556 0.000 0.000 0.265 31 H C 2.099 177.443 175.328 0.027 0.000 0.961 31 H CA 0.632 56.694 56.048 0.023 0.000 1.185 31 H CB 0.153 29.928 29.762 0.022 0.000 1.449 31 H HN 0.536 nan 8.280 nan 0.000 0.523 32 G N 1.262 110.132 108.800 0.118 0.000 2.779 32 G HA2 -0.365 3.595 3.960 0.000 0.000 0.230 32 G HA3 -0.365 3.595 3.960 0.000 0.000 0.230 32 G C 0.533 175.491 174.900 0.097 0.000 1.243 32 G CA 0.595 45.753 45.100 0.096 0.000 0.769 32 G HN 0.356 nan 8.290 nan 0.000 0.516 33 R N 0.206 120.768 120.500 0.103 0.000 2.540 33 R HA 0.838 5.178 4.340 0.000 0.000 0.287 33 R C -0.080 176.271 176.300 0.086 0.000 0.980 33 R CA -0.416 55.730 56.100 0.077 0.000 0.966 33 R CB 1.375 31.707 30.300 0.053 0.000 1.106 33 R HN 0.273 nan 8.270 nan 0.000 0.480 34 I N 0.964 121.573 120.570 0.064 0.000 2.775 34 I HA 0.261 4.431 4.170 0.000 0.000 0.295 34 I C -0.772 175.368 176.117 0.039 0.000 1.287 34 I CA -0.538 60.799 61.300 0.062 0.000 1.029 34 I CB 2.384 40.430 38.000 0.077 0.000 1.282 34 I HN 0.746 nan 8.210 nan 0.000 0.426 35 T N 1.167 115.739 114.554 0.030 0.000 2.809 35 T HA 0.831 5.181 4.350 0.000 0.000 0.284 35 T C -0.177 174.535 174.700 0.021 0.000 0.992 35 T CA -0.607 61.506 62.100 0.021 0.000 0.957 35 T CB 1.916 70.791 68.868 0.012 0.000 0.942 35 T HN 0.818 nan 8.240 nan 0.000 0.439 36 T N -1.048 113.518 114.554 0.019 0.000 2.647 36 T HA 0.687 5.037 4.350 0.000 0.000 0.295 36 T C -0.000 174.707 174.700 0.013 0.000 1.126 36 T CA -0.498 61.612 62.100 0.017 0.000 1.040 36 T CB 0.938 69.818 68.868 0.021 0.000 1.472 36 T HN 0.866 nan 8.240 nan 0.000 0.500 37 T N 0.291 114.851 114.554 0.012 0.000 2.916 37 T HA 0.324 4.674 4.350 0.000 0.000 0.303 37 T C 1.681 176.386 174.700 0.008 0.000 1.025 37 T CA -0.265 61.841 62.100 0.009 0.000 1.142 37 T CB 0.605 69.478 68.868 0.009 0.000 0.947 37 T HN 0.558 nan 8.240 nan 0.000 0.544 38 V N 4.351 124.268 119.914 0.005 0.000 2.250 38 V HA -0.182 3.938 4.120 0.000 0.000 0.253 38 V C -0.294 175.800 176.094 0.000 0.000 1.065 38 V CA 2.263 64.564 62.300 0.002 0.000 1.039 38 V CB -1.656 30.167 31.823 0.001 0.000 0.647 38 V HN 0.776 nan 8.190 nan 0.000 0.446 39 P HA -0.173 nan 4.420 nan 0.000 0.210 39 P C 1.687 178.990 177.300 0.005 0.000 1.185 39 P CA 1.610 64.713 63.100 0.004 0.000 0.924 39 P CB -0.171 31.535 31.700 0.010 0.000 0.786 40 K N -0.406 120.004 120.400 0.016 0.000 2.059 40 K HA -0.207 4.113 4.320 0.000 0.000 0.212 40 K C 2.156 178.756 176.600 0.001 0.000 1.050 40 K CA 1.855 58.160 56.287 0.030 0.000 0.927 40 K CB -0.976 31.545 32.500 0.034 0.000 0.714 40 K HN 0.069 nan 8.250 nan 0.000 0.447 41 A N 2.147 124.966 122.820 -0.001 0.000 1.851 41 A HA -0.239 4.081 4.320 0.000 0.000 0.216 41 A C 2.008 179.575 177.584 -0.028 0.000 1.195 41 A CA 1.850 53.883 52.037 -0.007 0.000 0.622 41 A CB -0.482 18.518 19.000 0.000 0.000 0.831 41 A HN 0.229 nan 8.150 nan 0.000 0.444 42 K N -0.925 119.459 120.400 -0.026 0.000 2.152 42 K HA -0.209 4.111 4.320 0.000 0.000 0.206 42 K C 2.087 178.648 176.600 -0.064 0.000 1.048 42 K CA 1.694 57.960 56.287 -0.036 0.000 0.933 42 K CB -0.087 32.398 32.500 -0.026 0.000 0.721 42 K HN 0.586 nan 8.250 nan 0.000 0.447 43 E N 1.123 121.269 120.200 -0.090 0.000 2.016 43 E HA -0.111 4.239 4.350 0.000 0.000 0.190 43 E C 1.797 178.232 176.600 -0.276 0.000 0.985 43 E CA 0.487 56.775 56.400 -0.186 0.000 0.802 43 E CB -0.185 29.390 29.700 -0.208 0.000 0.762 43 E HN 0.070 nan 8.360 nan 0.000 0.448 44 L N 1.464 122.530 121.223 -0.263 0.000 2.197 44 L HA -0.244 4.096 4.340 0.000 0.000 0.215 44 L C 2.181 179.024 176.870 -0.045 0.000 1.095 44 L CA 1.960 56.688 54.840 -0.187 0.000 0.764 44 L CB -0.746 41.277 42.059 -0.060 0.000 0.897 44 L HN 0.216 nan 8.230 nan 0.000 0.436 45 R N -0.298 120.171 120.500 -0.052 0.000 2.143 45 R HA -0.213 4.127 4.340 0.000 0.000 0.239 45 R C 2.239 178.531 176.300 -0.012 0.000 1.126 45 R CA 2.390 58.474 56.100 -0.027 0.000 0.927 45 R CB -0.752 29.523 30.300 -0.042 0.000 0.860 45 R HN 0.503 nan 8.270 nan 0.000 0.433 46 G N -0.286 108.499 108.800 -0.025 0.000 2.414 46 G HA2 -0.298 3.662 3.960 0.000 0.000 0.215 46 G HA3 -0.298 3.662 3.960 0.000 0.000 0.215 46 G C 1.302 176.227 174.900 0.042 0.000 1.188 46 G CA 0.577 45.672 45.100 -0.009 0.000 0.783 46 G HN 0.426 nan 8.290 nan 0.000 0.537 47 F N 1.315 121.192 119.950 -0.121 0.000 2.082 47 F HA -0.243 4.284 4.527 0.000 0.000 0.298 47 F C 2.688 178.496 175.800 0.013 0.000 1.091 47 F CA 1.939 59.890 58.000 -0.082 0.000 1.230 47 F CB -0.453 38.428 39.000 -0.198 0.000 0.983 47 F HN 0.025 nan 8.300 nan 0.000 0.485 48 V N 0.322 120.281 119.914 0.075 0.000 2.237 48 V HA -0.316 3.804 4.120 0.000 0.000 0.245 48 V C 2.198 178.280 176.094 -0.019 0.000 1.046 48 V CA 2.250 64.551 62.300 0.003 0.000 1.007 48 V CB -0.721 31.136 31.823 0.056 0.000 0.638 48 V HN 0.281 nan 8.190 nan 0.000 0.445 49 D N -0.628 119.801 120.400 0.049 0.000 2.160 49 D HA -0.284 4.356 4.640 0.000 0.000 0.189 49 D C 2.006 178.391 176.300 0.142 0.000 1.003 49 D CA 2.285 56.384 54.000 0.164 0.000 0.846 49 D CB -0.589 40.261 40.800 0.083 0.000 0.949 49 D HN 0.721 nan 8.370 nan 0.000 0.446 50 H N -0.185 118.869 119.070 -0.026 0.000 2.437 50 H HA -0.152 4.404 4.556 0.000 0.000 0.296 50 H C 2.048 177.325 175.328 -0.086 0.000 1.121 50 H CA 1.473 57.482 56.048 -0.064 0.000 1.255 50 H CB -0.407 29.274 29.762 -0.136 0.000 1.366 50 H HN 0.086 nan 8.280 nan 0.000 0.512 51 L N -0.192 120.872 121.223 -0.265 0.000 1.988 51 L HA -0.149 4.191 4.340 0.000 0.000 0.207 51 L C 2.418 179.101 176.870 -0.312 0.000 1.071 51 L CA 1.091 55.731 54.840 -0.334 0.000 0.744 51 L CB -0.555 41.344 42.059 -0.267 0.000 0.893 51 L HN 0.339 nan 8.230 nan 0.000 0.433 52 I N -0.393 120.027 120.570 -0.250 0.000 2.074 52 I HA -0.434 3.736 4.170 0.000 0.000 0.238 52 I C 2.594 178.467 176.117 -0.407 0.000 1.037 52 I CA 2.036 63.122 61.300 -0.357 0.000 1.301 52 I CB -1.553 36.168 38.000 -0.465 0.000 1.016 52 I HN 0.492 nan 8.210 nan 0.000 0.400 53 H N 0.633 119.462 119.070 -0.401 0.000 2.489 53 H HA -0.153 4.403 4.556 0.000 0.000 0.295 53 H C 2.100 177.305 175.328 -0.205 0.000 1.082 53 H CA 1.254 57.155 56.048 -0.246 0.000 1.295 53 H CB 0.066 29.877 29.762 0.081 0.000 1.380 53 H HN 0.191 nan 8.280 nan 0.000 0.548 54 L N 0.499 121.638 121.223 -0.141 0.000 2.095 54 L HA 0.069 4.409 4.340 0.000 0.000 0.204 54 L C 2.688 179.496 176.870 -0.103 0.000 1.080 54 L CA 1.547 56.304 54.840 -0.139 0.000 0.759 54 L CB -0.782 41.091 42.059 -0.310 0.000 0.914 54 L HN 0.244 nan 8.230 nan 0.000 0.439 55 A N -1.197 121.447 122.820 -0.294 0.000 2.067 55 A HA -0.199 4.121 4.320 0.000 0.000 0.219 55 A C 2.266 179.758 177.584 -0.153 0.000 1.158 55 A CA 1.439 53.189 52.037 -0.479 0.000 0.661 55 A CB -0.440 17.896 19.000 -1.107 0.000 0.801 55 A HN 0.346 nan 8.150 nan 0.000 0.452 56 K N 0.033 120.299 120.400 -0.224 0.000 2.147 56 K HA -0.074 4.247 4.320 0.000 0.000 0.205 56 K C 1.518 178.056 176.600 -0.103 0.000 1.049 56 K CA 0.741 56.902 56.287 -0.210 0.000 0.936 56 K CB -0.116 32.141 32.500 -0.406 0.000 0.722 56 K HN 0.488 nan 8.250 nan 0.000 0.446 57 R N -1.781 118.686 120.500 -0.055 0.000 2.697 57 R HA 0.119 4.459 4.340 0.000 0.000 0.262 57 R C 0.926 177.289 176.300 0.105 0.000 1.255 57 R CA 0.689 56.803 56.100 0.022 0.000 1.136 57 R CB 0.524 30.855 30.300 0.051 0.000 1.169 57 R HN 0.291 nan 8.270 nan 0.000 0.594 58 G N -0.351 108.493 108.800 0.073 0.000 2.868 58 G HA2 -0.050 3.910 3.960 0.000 0.000 0.201 58 G HA3 -0.050 3.910 3.960 0.000 0.000 0.201 58 G C -0.645 174.235 174.900 -0.034 0.000 1.130 58 G CA 0.117 45.232 45.100 0.026 0.000 0.777 58 G HN 0.757 nan 8.290 nan 0.000 0.680 59 D N 2.040 122.443 120.400 0.006 0.000 2.703 59 D HA -0.119 4.521 4.640 0.000 0.000 0.225 59 D C 1.950 178.239 176.300 -0.018 0.000 1.119 59 D CA 0.239 54.243 54.000 0.007 0.000 0.845 59 D CB 0.544 41.379 40.800 0.058 0.000 1.182 59 D HN 0.478 nan 8.370 nan 0.000 0.493 60 L N 0.597 121.786 121.223 -0.055 0.000 2.261 60 L HA -0.230 4.110 4.340 0.000 0.000 0.216 60 L C 2.277 179.141 176.870 -0.009 0.000 1.114 60 L CA 1.184 55.969 54.840 -0.092 0.000 0.777 60 L CB -0.675 41.337 42.059 -0.078 0.000 0.910 60 L HN 0.579 nan 8.230 nan 0.000 0.440 61 H N 1.404 120.453 119.070 -0.035 0.000 2.287 61 H HA -0.267 4.289 4.556 0.000 0.000 0.292 61 H C 2.143 177.485 175.328 0.023 0.000 1.068 61 H CA 2.411 58.458 56.048 -0.002 0.000 1.192 61 H CB -0.012 29.753 29.762 0.006 0.000 1.360 61 H HN 0.512 nan 8.280 nan 0.000 0.516 62 A N 1.285 124.150 122.820 0.075 0.000 2.032 62 A HA -0.202 4.118 4.320 0.000 0.000 0.221 62 A C 2.622 180.274 177.584 0.113 0.000 1.165 62 A CA 1.609 53.676 52.037 0.051 0.000 0.645 62 A CB -0.775 18.320 19.000 0.159 0.000 0.807 62 A HN 0.557 nan 8.150 nan 0.000 0.453 63 R N -0.403 120.137 120.500 0.067 0.000 2.070 63 R HA -0.134 4.206 4.340 0.000 0.000 0.232 63 R C 2.429 178.779 176.300 0.082 0.000 1.138 63 R CA 1.715 57.861 56.100 0.076 0.000 0.936 63 R CB -0.282 29.834 30.300 -0.307 0.000 0.839 63 R HN 0.540 nan 8.270 nan 0.000 0.429 64 R N 0.389 120.877 120.500 -0.020 0.000 2.105 64 R HA -0.137 4.203 4.340 0.000 0.000 0.239 64 R C 2.412 178.691 176.300 -0.036 0.000 1.135 64 R CA 1.593 57.676 56.100 -0.029 0.000 0.967 64 R CB -0.468 29.799 30.300 -0.054 0.000 0.861 64 R HN 0.306 nan 8.270 nan 0.000 0.442 65 L N 0.070 121.238 121.223 -0.092 0.000 2.042 65 L HA -0.183 4.157 4.340 0.000 0.000 0.210 65 L C 2.395 179.259 176.870 -0.010 0.000 1.076 65 L CA 1.159 55.951 54.840 -0.079 0.000 0.749 65 L CB -0.585 41.396 42.059 -0.130 0.000 0.893 65 L HN 0.065 nan 8.230 nan 0.000 0.432 66 V N -0.078 119.843 119.914 0.012 0.000 2.667 66 V HA -0.211 3.909 4.120 0.000 0.000 0.252 66 V C 2.321 178.435 176.094 0.034 0.000 1.065 66 V CA 0.909 63.209 62.300 0.001 0.000 1.083 66 V CB -0.118 31.687 31.823 -0.030 0.000 0.692 66 V HN 0.363 nan 8.190 nan 0.000 0.468 67 L N -0.106 121.151 121.223 0.056 0.000 2.353 67 L HA -0.115 4.225 4.340 0.000 0.000 0.220 67 L C 2.491 179.385 176.870 0.040 0.000 1.133 67 L CA 1.647 56.518 54.840 0.052 0.000 0.798 67 L CB -0.642 41.443 42.059 0.043 0.000 0.922 67 L HN 0.366 nan 8.230 nan 0.000 0.445 68 R N -0.531 119.990 120.500 0.036 0.000 2.057 68 R HA -0.113 4.227 4.340 0.000 0.000 0.229 68 R C 1.870 178.212 176.300 0.071 0.000 1.136 68 R CA 1.541 57.668 56.100 0.045 0.000 0.952 68 R CB -0.054 30.271 30.300 0.041 0.000 0.848 68 R HN 0.405 nan 8.270 nan 0.000 0.430 69 D N 0.689 121.141 120.400 0.087 0.000 2.085 69 D HA -0.030 4.610 4.640 0.000 0.000 0.199 69 D C 0.881 177.258 176.300 0.130 0.000 0.981 69 D CA 0.817 54.908 54.000 0.153 0.000 0.834 69 D CB -0.099 40.820 40.800 0.199 0.000 0.992 69 D HN 0.035 nan 8.370 nan 0.000 0.457 70 L N 0.525 121.801 121.223 0.088 0.000 2.472 70 L HA 0.113 4.453 4.340 0.000 0.000 0.260 70 L C 1.208 178.110 176.870 0.054 0.000 1.209 70 L CA 0.041 54.921 54.840 0.066 0.000 0.817 70 L CB 0.515 42.595 42.059 0.036 0.000 1.106 70 L HN -0.116 nan 8.230 nan 0.000 0.479 71 Q N -0.665 119.162 119.800 0.045 0.000 2.215 71 Q HA 0.083 4.423 4.340 0.000 0.000 0.257 71 Q C -0.428 175.591 176.000 0.032 0.000 0.792 71 Q CA -0.057 55.769 55.803 0.039 0.000 0.958 71 Q CB 0.676 29.436 28.738 0.037 0.000 1.158 71 Q HN 0.585 nan 8.270 nan 0.000 0.490 72 D N 0.208 120.625 120.400 0.028 0.000 2.339 72 D HA 0.030 4.670 4.640 0.000 0.000 0.256 72 D C 1.062 177.380 176.300 0.030 0.000 1.214 72 D CA 0.076 54.090 54.000 0.023 0.000 0.877 72 D CB 1.457 42.266 40.800 0.014 0.000 1.111 72 D HN -0.016 nan 8.370 nan 0.000 0.478 73 V N 5.410 125.341 119.914 0.029 0.000 2.255 73 V HA -0.270 3.850 4.120 0.000 0.000 0.247 73 V C 2.395 178.512 176.094 0.038 0.000 1.051 73 V CA 1.615 63.936 62.300 0.035 0.000 1.018 73 V CB -0.524 31.313 31.823 0.023 0.000 0.641 73 V HN 0.596 nan 8.190 nan 0.000 0.445 74 K N -0.219 120.197 120.400 0.026 0.000 2.127 74 K HA -0.192 4.128 4.320 0.000 0.000 0.208 74 K C 2.128 178.743 176.600 0.025 0.000 1.047 74 K CA 1.417 57.717 56.287 0.022 0.000 0.927 74 K CB -0.339 32.169 32.500 0.013 0.000 0.716 74 K HN 0.284 nan 8.250 nan 0.000 0.450 75 L N 1.196 122.431 121.223 0.021 0.000 2.156 75 L HA -0.087 4.253 4.340 0.000 0.000 0.208 75 L C 2.285 179.167 176.870 0.020 0.000 1.095 75 L CA 1.390 56.235 54.840 0.009 0.000 0.770 75 L CB -0.483 41.574 42.059 -0.002 0.000 0.914 75 L HN 0.102 nan 8.230 nan 0.000 0.439 76 V N -2.235 117.715 119.914 0.060 0.000 2.548 76 V HA -0.175 3.946 4.120 0.000 0.000 0.249 76 V C 2.536 178.764 176.094 0.225 0.000 1.055 76 V CA 0.908 63.282 62.300 0.124 0.000 1.065 76 V CB -0.588 31.367 31.823 0.221 0.000 0.681 76 V HN 0.373 nan 8.190 nan 0.000 0.462 77 R N 0.793 121.390 120.500 0.161 0.000 2.070 77 R HA -0.166 4.174 4.340 0.000 0.000 0.232 77 R C 2.537 178.899 176.300 0.104 0.000 1.138 77 R CA 2.079 58.271 56.100 0.153 0.000 0.936 77 R CB -0.614 29.730 30.300 0.074 0.000 0.839 77 R HN 0.566 nan 8.270 nan 0.000 0.429 78 K N 1.106 121.532 120.400 0.044 0.000 2.144 78 K HA -0.188 4.132 4.320 0.000 0.000 0.209 78 K C 2.071 178.657 176.600 -0.023 0.000 1.047 78 K CA 1.326 57.617 56.287 0.006 0.000 0.927 78 K CB -0.172 32.322 32.500 -0.010 0.000 0.716 78 K HN 0.173 nan 8.250 nan 0.000 0.454 79 L N -0.331 120.856 121.223 -0.060 0.000 2.044 79 L HA -0.125 4.215 4.340 0.000 0.000 0.205 79 L C 1.895 178.609 176.870 -0.259 0.000 1.075 79 L CA 1.339 56.056 54.840 -0.205 0.000 0.747 79 L CB -0.136 41.710 42.059 -0.355 0.000 0.903 79 L HN 0.206 nan 8.230 nan 0.000 0.435 80 F N 0.072 119.993 119.950 -0.048 0.000 2.270 80 F HA -0.089 4.438 4.527 0.000 0.000 0.295 80 F C 1.101 176.871 175.800 -0.050 0.000 1.087 80 F CA 0.579 58.547 58.000 -0.053 0.000 1.365 80 F CB -0.119 38.853 39.000 -0.046 0.000 1.056 80 F HN 0.117 nan 8.300 nan 0.000 0.506 81 D N -0.362 120.121 120.400 0.139 0.000 2.894 81 D HA 0.133 4.773 4.640 0.000 0.000 0.248 81 D C 0.946 177.254 176.300 0.013 0.000 1.291 81 D CA 0.227 54.265 54.000 0.064 0.000 0.840 81 D CB 0.200 41.033 40.800 0.055 0.000 1.044 81 D HN 0.456 nan 8.370 nan 0.000 0.484 82 E N -0.759 119.433 120.200 -0.015 0.000 1.292 82 E HA -0.108 4.242 4.350 0.000 0.000 0.214 82 E C 0.792 177.338 176.600 -0.090 0.000 1.047 82 E CA 0.037 56.408 56.400 -0.048 0.000 1.073 82 E CB -0.200 29.479 29.700 -0.035 0.000 4.695 82 E HN -0.039 nan 8.360 nan 0.000 0.688 83 I N 1.999 122.518 120.570 -0.085 0.000 2.260 83 I HA 0.073 4.243 4.170 0.000 0.000 0.237 83 I C 2.766 178.821 176.117 -0.103 0.000 1.075 83 I CA 1.637 62.880 61.300 -0.095 0.000 1.376 83 I CB -1.603 36.365 38.000 -0.054 0.000 1.107 83 I HN 0.246 nan 8.210 nan 0.000 0.420 84 A N 1.993 124.746 122.820 -0.113 0.000 1.892 84 A HA -0.161 4.159 4.320 0.000 0.000 0.218 84 A C 0.185 177.716 177.584 -0.088 0.000 1.188 84 A CA 2.113 54.079 52.037 -0.118 0.000 0.631 84 A CB -2.190 16.729 19.000 -0.136 0.000 0.822 84 A HN 0.281 nan 8.150 nan 0.000 0.447 85 P HA -0.201 nan 4.420 nan 0.000 0.214 85 P C 1.448 178.680 177.300 -0.114 0.000 1.169 85 P CA 1.689 64.746 63.100 -0.072 0.000 0.908 85 P CB -0.225 31.439 31.700 -0.061 0.000 0.791 86 R N -1.802 118.574 120.500 -0.206 0.000 2.133 86 R HA -0.183 4.157 4.340 0.000 0.000 0.247 86 R C 1.934 178.046 176.300 -0.314 0.000 1.151 86 R CA 1.519 57.424 56.100 -0.324 0.000 0.971 86 R CB -0.819 29.162 30.300 -0.533 0.000 0.866 86 R HN 0.323 nan 8.270 nan 0.000 0.447 87 Y N -0.135 120.129 120.300 -0.060 0.000 2.466 87 Y HA 0.160 4.710 4.550 0.000 0.000 0.272 87 Y C 0.702 176.591 175.900 -0.018 0.000 1.169 87 Y CA -0.543 57.542 58.100 -0.025 0.000 1.285 87 Y CB -0.168 38.222 38.460 -0.117 0.000 1.078 87 Y HN -0.150 nan 8.280 nan 0.000 0.523 88 R N 1.436 121.969 120.500 0.054 0.000 2.698 88 R HA -0.029 4.311 4.340 0.000 0.000 0.266 88 R C -0.103 176.237 176.300 0.066 0.000 1.026 88 R CA 0.910 57.029 56.100 0.030 0.000 1.102 88 R CB -0.146 30.151 30.300 -0.005 0.000 0.978 88 R HN 0.276 nan 8.270 nan 0.000 0.436 89 D N 0.480 120.916 120.400 0.061 0.000 2.835 89 D HA -0.211 4.430 4.640 0.000 0.000 0.230 89 D C -0.760 175.599 176.300 0.099 0.000 1.130 89 D CA 1.084 55.123 54.000 0.065 0.000 0.738 89 D CB -0.950 39.876 40.800 0.043 0.000 1.090 89 D HN 0.564 nan 8.370 nan 0.000 0.433 90 R N 0.515 121.105 120.500 0.149 0.000 2.585 90 R HA 0.187 4.527 4.340 0.000 0.000 0.288 90 R C -1.089 175.334 176.300 0.206 0.000 1.194 90 R CA -0.455 55.751 56.100 0.177 0.000 1.006 90 R CB 0.992 31.453 30.300 0.269 0.000 1.229 90 R HN -0.058 nan 8.270 nan 0.000 0.412 91 Q N 3.016 122.877 119.800 0.101 0.000 2.423 91 Q HA 0.299 4.639 4.340 0.000 0.000 0.235 91 Q C 0.475 176.430 176.000 -0.075 0.000 1.100 91 Q CA 0.516 56.375 55.803 0.094 0.000 0.908 91 Q CB 1.520 30.297 28.738 0.065 0.000 1.312 91 Q HN 0.963 nan 8.270 nan 0.000 0.497 92 G N 1.561 110.232 108.800 -0.216 0.000 2.698 92 G HA2 -0.207 3.753 3.960 0.000 0.000 0.233 92 G HA3 -0.207 3.753 3.960 0.000 0.000 0.233 92 G C 0.528 174.700 174.900 -1.214 0.000 1.352 92 G CA -0.125 44.464 45.100 -0.852 0.000 0.879 92 G HN 1.248 nan 8.290 nan 0.000 0.567 93 G N -2.194 106.097 108.800 -0.849 0.000 2.225 93 G HA2 -0.207 3.753 3.960 0.000 0.000 0.267 93 G HA3 -0.207 3.753 3.960 0.000 0.000 0.267 93 G C 0.723 175.316 174.900 -0.511 0.000 1.024 93 G CA 1.338 46.131 45.100 -0.512 0.000 0.784 93 G HN 1.788 nan 8.290 nan 0.000 0.507 94 Y N -0.101 120.017 120.300 -0.304 0.000 2.632 94 Y HA 0.304 4.854 4.550 0.000 0.000 0.301 94 Y C 1.594 177.282 175.900 -0.352 0.000 1.172 94 Y CA 0.833 58.555 58.100 -0.630 0.000 1.328 94 Y CB 0.264 38.163 38.460 -0.934 0.000 1.016 94 Y HN 0.227 nan 8.280 nan 0.000 0.529 95 T N 1.051 115.528 114.554 -0.130 0.000 2.921 95 T HA 0.401 4.751 4.350 0.000 0.000 0.297 95 T C -0.846 173.828 174.700 -0.044 0.000 1.013 95 T CA -0.830 61.240 62.100 -0.051 0.000 0.990 95 T CB 1.943 70.791 68.868 -0.032 0.000 1.023 95 T HN 0.098 nan 8.240 nan 0.000 0.447 96 R N 1.934 122.428 120.500 -0.010 0.000 2.778 96 R HA 0.805 5.145 4.340 0.000 0.000 0.277 96 R C -1.390 174.910 176.300 -0.001 0.000 0.977 96 R CA -0.752 55.344 56.100 -0.006 0.000 0.950 96 R CB 1.428 31.734 30.300 0.011 0.000 1.165 96 R HN 0.488 nan 8.270 nan 0.000 0.474 97 V N 2.611 122.522 119.914 -0.005 0.000 2.439 97 V HA 0.386 4.507 4.120 0.000 0.000 0.277 97 V C -0.365 175.728 176.094 -0.001 0.000 1.008 97 V CA -0.877 61.422 62.300 -0.002 0.000 0.846 97 V CB 1.086 32.904 31.823 -0.008 0.000 1.031 97 V HN 0.563 nan 8.190 nan 0.000 0.441 98 L N 4.491 125.717 121.223 0.004 0.000 2.312 98 L HA 0.531 4.871 4.340 0.000 0.000 0.281 98 L C 0.496 177.368 176.870 0.004 0.000 1.070 98 L CA -0.621 54.221 54.840 0.004 0.000 0.805 98 L CB 1.445 43.508 42.059 0.007 0.000 1.174 98 L HN 0.553 nan 8.230 nan 0.000 0.434 99 K N 4.430 124.831 120.400 0.002 0.000 2.349 99 K HA 0.247 4.567 4.320 0.000 0.000 0.288 99 K C -0.399 176.203 176.600 0.003 0.000 1.058 99 K CA -0.580 55.709 56.287 0.002 0.000 0.953 99 K CB 1.064 33.564 32.500 0.001 0.000 0.997 99 K HN 0.375 nan 8.250 nan 0.000 0.477 100 L N 2.032 123.258 121.223 0.004 0.000 2.439 100 L HA 0.042 4.382 4.340 0.000 0.000 0.269 100 L C 1.180 178.051 176.870 0.003 0.000 1.179 100 L CA 0.427 55.270 54.840 0.004 0.000 0.828 100 L CB 0.954 43.016 42.059 0.005 0.000 1.106 100 L HN 0.789 nan 8.230 nan 0.000 0.467 101 A N 3.378 126.200 122.820 0.003 0.000 2.370 101 A HA 0.125 4.445 4.320 0.000 0.000 0.238 101 A C 0.571 178.156 177.584 0.002 0.000 1.289 101 A CA -0.045 51.993 52.037 0.002 0.000 0.885 101 A CB -0.197 18.805 19.000 0.002 0.000 0.961 101 A HN 0.754 nan 8.150 nan 0.000 0.499 102 E N 0.144 120.346 120.200 0.002 0.000 2.256 102 E HA 0.463 4.813 4.350 0.000 0.000 0.268 102 E C -0.757 175.845 176.600 0.003 0.000 0.877 102 E CA -0.741 55.660 56.400 0.002 0.000 0.757 102 E CB 1.054 30.755 29.700 0.002 0.000 1.183 102 E HN 0.312 nan 8.360 nan 0.000 0.418 103 R N 3.047 123.548 120.500 0.002 0.000 2.297 103 R HA 0.325 4.665 4.340 0.000 0.000 0.308 103 R C -0.072 176.230 176.300 0.003 0.000 1.029 103 R CA -0.813 55.288 56.100 0.003 0.000 0.929 103 R CB 0.987 31.288 30.300 0.003 0.000 1.046 103 R HN 0.459 nan 8.270 nan 0.000 0.461 104 R N 1.800 122.302 120.500 0.004 0.000 2.638 104 R HA -0.069 4.271 4.340 0.000 0.000 0.268 104 R C 0.160 176.462 176.300 0.003 0.000 1.006 104 R CA 0.645 56.747 56.100 0.004 0.000 1.088 104 R CB 0.397 30.700 30.300 0.005 0.000 0.950 104 R HN 0.420 nan 8.270 nan 0.000 0.419 105 R N 2.223 122.724 120.500 0.003 0.000 2.457 105 R HA 0.274 4.614 4.340 0.000 0.000 0.284 105 R C 0.047 176.349 176.300 0.003 0.000 1.024 105 R CA 0.608 56.710 56.100 0.003 0.000 1.025 105 R CB 1.036 31.338 30.300 0.002 0.000 1.063 105 R HN 0.869 nan 8.270 nan 0.000 0.493 106 G N 2.695 111.497 108.800 0.003 0.000 2.160 106 G HA2 -0.269 3.691 3.960 0.000 0.000 0.251 106 G HA3 -0.269 3.691 3.960 0.000 0.000 0.251 106 G C 0.037 174.939 174.900 0.004 0.000 1.008 106 G CA 0.815 45.917 45.100 0.003 0.000 0.724 106 G HN 0.848 nan 8.290 nan 0.000 0.514 107 D N -3.100 117.303 120.400 0.004 0.000 2.456 107 D HA 0.188 4.828 4.640 0.000 0.000 0.530 107 D C 1.459 177.762 176.300 0.005 0.000 1.034 107 D CA 1.270 55.273 54.000 0.005 0.000 1.092 107 D CB -0.973 39.831 40.800 0.006 0.000 1.552 107 D HN 1.594 nan 8.370 nan 0.000 0.388 108 G N 1.213 110.015 108.800 0.004 0.000 2.233 108 G HA2 -0.074 3.886 3.960 0.000 0.000 0.270 108 G HA3 -0.074 3.886 3.960 0.000 0.000 0.270 108 G C 0.626 175.528 174.900 0.004 0.000 1.011 108 G CA 0.677 45.779 45.100 0.004 0.000 0.762 108 G HN 1.114 nan 8.290 nan 0.000 0.511 109 A N 0.865 123.688 122.820 0.005 0.000 2.409 109 A HA 0.645 4.965 4.320 0.000 0.000 0.262 109 A C -1.296 176.291 177.584 0.005 0.000 1.113 109 A CA -0.965 51.075 52.037 0.005 0.000 0.790 109 A CB 0.605 19.608 19.000 0.006 0.000 1.046 109 A HN 0.254 nan 8.150 nan 0.000 0.496 110 P HA 0.279 nan 4.420 nan 0.000 0.282 110 P C -0.539 176.764 177.300 0.005 0.000 1.274 110 P CA 0.176 63.278 63.100 0.004 0.000 0.770 110 P CB 0.704 32.406 31.700 0.004 0.000 0.867 111 L N 2.875 124.101 121.223 0.005 0.000 2.472 111 L HA 0.822 5.162 4.340 0.000 0.000 0.256 111 L C 0.839 177.713 176.870 0.006 0.000 1.111 111 L CA -0.553 54.291 54.840 0.006 0.000 0.800 111 L CB 0.809 42.872 42.059 0.006 0.000 1.286 111 L HN 0.453 nan 8.230 nan 0.000 0.479 112 A N 0.471 123.296 122.820 0.007 0.000 2.536 112 A HA 0.710 5.030 4.320 0.000 0.000 0.293 112 A C -2.150 175.440 177.584 0.010 0.000 1.119 112 A CA -0.440 51.601 52.037 0.007 0.000 0.654 112 A CB 1.349 20.352 19.000 0.005 0.000 1.291 112 A HN 0.401 nan 8.150 nan 0.000 0.439 113 L N 0.796 122.026 121.223 0.010 0.000 2.372 113 L HA 0.702 5.042 4.340 0.000 0.000 0.274 113 L C -1.225 175.655 176.870 0.017 0.000 0.988 113 L CA -0.446 54.403 54.840 0.015 0.000 0.833 113 L CB 1.386 43.454 42.059 0.014 0.000 1.236 113 L HN 0.515 nan 8.230 nan 0.000 0.410 114 V N 4.833 124.761 119.914 0.024 0.000 2.481 114 V HA 0.619 4.739 4.120 0.000 0.000 0.286 114 V C -0.239 175.879 176.094 0.039 0.000 1.042 114 V CA -0.445 61.872 62.300 0.028 0.000 0.928 114 V CB 1.617 33.458 31.823 0.030 0.000 0.986 114 V HN 0.864 nan 8.190 nan 0.000 0.462 115 E N 3.895 124.119 120.200 0.041 0.000 2.321 115 E HA 0.380 4.730 4.350 0.000 0.000 0.281 115 E C -1.454 175.188 176.600 0.071 0.000 0.910 115 E CA -0.807 55.627 56.400 0.056 0.000 0.770 115 E CB 1.679 31.409 29.700 0.049 0.000 1.225 115 E HN 0.610 nan 8.360 nan 0.000 0.417 116 L N 4.325 125.608 121.223 0.099 0.000 2.530 116 L HA 0.116 4.456 4.340 0.000 0.000 0.273 116 L C 0.704 177.699 176.870 0.208 0.000 1.141 116 L CA -0.162 54.773 54.840 0.159 0.000 0.905 116 L CB 0.651 42.827 42.059 0.194 0.000 1.202 116 L HN 0.491 nan 8.230 nan 0.000 0.473 117 V N 4.613 124.651 119.914 0.207 0.000 3.178 117 V HA 0.043 4.163 4.120 0.000 0.000 0.306 117 V C 0.206 176.472 176.094 0.286 0.000 1.107 117 V CA 0.543 62.960 62.300 0.196 0.000 1.195 117 V CB 1.572 33.467 31.823 0.119 0.000 0.993 117 V HN 0.972 nan 8.190 nan 0.000 0.493 118 E N 0.000 120.303 120.200 0.171 0.000 2.725 118 E HA 0.000 4.350 4.350 0.000 0.000 0.291 118 E CA 0.000 56.472 56.400 0.121 0.000 0.976 118 E CB 0.000 29.743 29.700 0.072 0.000 0.812 118 E HN 0.000 nan 8.360 nan 0.000 0.440