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 2xqe_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 0.000 176.237 176.300 -0.105 0.000 0.893 2 R CA 0.000 56.070 56.100 -0.049 0.000 0.921 2 R CB 0.000 30.291 30.300 -0.016 0.000 0.687 3 H N 0.543 119.614 119.070 0.001 0.000 3.309 3 H HA 0.317 4.873 4.556 0.000 0.000 0.195 3 H C -0.014 175.314 175.328 0.001 0.000 1.202 3 H CA 0.187 56.236 56.048 0.001 0.000 1.470 3 H CB 0.241 30.004 29.762 0.001 0.000 1.411 3 H HN 0.420 nan 8.280 nan 0.000 0.477 4 L N 3.193 124.521 121.223 0.175 0.000 2.980 4 L HA -0.155 4.185 4.340 0.000 0.000 0.297 4 L C 0.147 177.052 176.870 0.058 0.000 1.024 4 L CA 0.637 55.528 54.840 0.084 0.000 1.118 4 L CB 0.159 42.251 42.059 0.055 0.000 1.559 4 L HN 0.151 nan 8.230 nan 0.000 0.427 5 K N 1.521 121.951 120.400 0.050 0.000 2.520 5 K HA 0.381 4.701 4.320 0.000 0.000 0.206 5 K C -0.784 175.832 176.600 0.026 0.000 1.122 5 K CA 0.085 56.390 56.287 0.030 0.000 1.045 5 K CB 0.775 33.288 32.500 0.022 0.000 0.932 5 K HN 0.488 nan 8.250 nan 0.000 0.571 6 S N -1.398 114.321 115.700 0.032 0.000 2.740 6 S HA 0.472 4.942 4.470 0.000 0.000 0.320 6 S C -0.479 174.138 174.600 0.028 0.000 0.781 6 S CA -0.257 57.958 58.200 0.024 0.000 0.746 6 S CB -0.307 62.905 63.200 0.020 0.000 0.982 6 S HN 0.252 nan 8.310 nan 0.000 0.525 7 G N 2.088 110.900 108.800 0.020 0.000 3.382 7 G HA2 0.793 4.753 3.960 0.000 0.000 0.183 7 G HA3 0.793 4.753 3.960 0.000 0.000 0.183 7 G C -0.736 174.168 174.900 0.008 0.000 1.246 7 G CA -0.408 44.700 45.100 0.014 0.000 0.828 7 G HN 1.068 nan 8.290 nan 0.000 0.728 8 R N 0.051 120.556 120.500 0.008 0.000 4.471 8 R HA 0.029 4.369 4.340 0.000 0.000 0.277 8 R C -0.069 176.239 176.300 0.014 0.000 0.770 8 R CA 0.078 56.188 56.100 0.017 0.000 1.190 8 R CB -1.419 28.894 30.300 0.021 0.000 1.487 8 R HN 1.015 nan 8.270 nan 0.000 0.557 9 K N 2.746 123.158 120.400 0.019 0.000 2.604 9 K HA -0.062 4.258 4.320 0.000 0.000 0.277 9 K C -0.233 176.381 176.600 0.023 0.000 0.966 9 K CA 0.593 56.890 56.287 0.017 0.000 0.991 9 K CB 0.737 33.250 32.500 0.022 0.000 0.865 9 K HN 0.416 nan 8.250 nan 0.000 0.511 10 L N -0.372 120.856 121.223 0.009 0.000 2.959 10 L HA 0.299 4.639 4.340 0.000 0.000 0.222 10 L C 0.124 177.002 176.870 0.014 0.000 1.653 10 L CA -1.115 53.727 54.840 0.005 0.000 2.504 10 L CB -0.377 41.666 42.059 -0.026 0.000 2.343 10 L HN 1.004 nan 8.230 nan 0.000 0.729 11 N N 1.124 119.822 118.700 -0.003 0.000 4.654 11 N HA -0.185 4.555 4.740 0.000 0.000 0.343 11 N C -1.050 174.461 175.510 0.002 0.000 1.678 11 N CA 0.984 54.031 53.050 -0.004 0.000 2.945 11 N CB 0.112 38.599 38.487 -0.001 0.000 0.396 11 N HN 0.540 nan 8.380 nan 0.000 0.828 12 R N -1.015 119.464 120.500 -0.034 0.000 0.970 12 R HA -0.215 4.126 4.340 0.000 0.000 0.431 12 R C -0.220 176.052 176.300 -0.047 0.000 1.364 12 R CA 0.761 56.800 56.100 -0.101 0.000 1.167 12 R CB -1.088 29.270 30.300 0.097 0.000 3.395 12 R HN 0.940 nan 8.270 nan 0.000 0.514 13 H N 0.211 119.249 119.070 -0.053 0.000 2.581 13 H HA 0.407 4.963 4.556 0.000 0.000 0.369 13 H C 1.226 176.549 175.328 -0.008 0.000 1.351 13 H CA 0.091 56.120 56.048 -0.032 0.000 1.434 13 H CB 0.631 30.367 29.762 -0.043 0.000 1.558 13 H HN 0.529 nan 8.280 nan 0.000 0.608 14 S N 0.151 116.032 115.700 0.302 0.000 2.470 14 S HA -0.333 4.137 4.470 0.000 0.000 0.255 14 S C 2.318 177.004 174.600 0.144 0.000 1.058 14 S CA 3.130 61.420 58.200 0.151 0.000 1.310 14 S CB -1.267 61.967 63.200 0.056 0.000 1.222 14 S HN 0.930 nan 8.310 nan 0.000 0.431 15 S N -0.429 115.415 115.700 0.240 0.000 2.462 15 S HA -0.219 4.251 4.470 0.000 0.000 0.243 15 S C 1.695 176.327 174.600 0.055 0.000 1.003 15 S CA 1.939 60.218 58.200 0.132 0.000 0.970 15 S CB -0.852 62.453 63.200 0.175 0.000 0.762 15 S HN 0.822 nan 8.310 nan 0.000 0.510 16 H N 1.201 120.196 119.070 -0.126 0.000 2.343 16 H HA 0.262 4.818 4.556 0.000 0.000 0.303 16 H C 2.424 177.623 175.328 -0.215 0.000 1.068 16 H CA 1.416 57.303 56.048 -0.268 0.000 1.359 16 H CB -0.091 29.344 29.762 -0.545 0.000 1.402 16 H HN 0.305 nan 8.280 nan 0.000 0.515 17 R N 0.111 120.508 120.500 -0.171 0.000 2.083 17 R HA -0.126 4.214 4.340 0.000 0.000 0.237 17 R C 2.288 178.190 176.300 -0.664 0.000 1.137 17 R CA 1.344 57.222 56.100 -0.371 0.000 0.951 17 R CB -0.474 29.594 30.300 -0.386 0.000 0.851 17 R HN 0.315 nan 8.270 nan 0.000 0.434 18 L N 0.923 121.841 121.223 -0.508 0.000 1.971 18 L HA -0.201 4.139 4.340 0.000 0.000 0.215 18 L C 2.190 178.878 176.870 -0.302 0.000 1.072 18 L CA 2.416 56.983 54.840 -0.454 0.000 0.758 18 L CB -1.317 40.611 42.059 -0.218 0.000 0.889 18 L HN 0.234 nan 8.230 nan 0.000 0.433 19 A N -0.334 122.351 122.820 -0.224 0.000 1.978 19 A HA -0.251 4.069 4.320 0.000 0.000 0.220 19 A C 2.249 179.728 177.584 -0.175 0.000 1.170 19 A CA 1.863 53.795 52.037 -0.175 0.000 0.636 19 A CB -0.776 18.107 19.000 -0.195 0.000 0.810 19 A HN 0.530 nan 8.150 nan 0.000 0.448 20 L N -1.336 119.752 121.223 -0.224 0.000 1.994 20 L HA -0.147 4.193 4.340 0.000 0.000 0.208 20 L C 2.369 179.299 176.870 0.100 0.000 1.071 20 L CA 1.962 56.757 54.840 -0.074 0.000 0.745 20 L CB -0.827 41.248 42.059 0.026 0.000 0.892 20 L HN 0.469 nan 8.230 nan 0.000 0.431 21 Y N 0.382 120.495 120.300 -0.312 0.000 2.070 21 Y HA -0.231 4.320 4.550 0.000 0.000 0.280 21 Y C 2.773 178.612 175.900 -0.102 0.000 1.148 21 Y CA 1.585 59.439 58.100 -0.411 0.000 1.125 21 Y CB -1.165 36.599 38.460 -1.159 0.000 0.975 21 Y HN 0.195 nan 8.280 nan 0.000 0.492 22 R N 0.144 120.735 120.500 0.152 0.000 2.117 22 R HA -0.201 4.139 4.340 0.000 0.000 0.243 22 R C 1.956 178.320 176.300 0.108 0.000 1.143 22 R CA 1.724 57.953 56.100 0.215 0.000 0.968 22 R CB -0.638 29.742 30.300 0.133 0.000 0.863 22 R HN 0.560 nan 8.270 nan 0.000 0.444 23 N N 0.286 119.013 118.700 0.045 0.000 2.109 23 N HA -0.144 4.596 4.740 0.000 0.000 0.188 23 N C 1.883 177.403 175.510 0.017 0.000 1.034 23 N CA 0.768 53.826 53.050 0.014 0.000 0.846 23 N CB 0.019 38.494 38.487 -0.021 0.000 1.010 23 N HN 0.285 nan 8.380 nan 0.000 0.425 24 Q N 0.595 120.403 119.800 0.014 0.000 2.124 24 Q HA -0.085 4.255 4.340 0.000 0.000 0.202 24 Q C 2.199 178.212 176.000 0.022 0.000 0.977 24 Q CA 1.120 56.925 55.803 0.002 0.000 0.850 24 Q CB -0.104 28.610 28.738 -0.040 0.000 0.901 24 Q HN 0.388 nan 8.270 nan 0.000 0.429 25 A N 1.886 124.748 122.820 0.071 0.000 1.858 25 A HA -0.218 4.102 4.320 0.000 0.000 0.216 25 A C 2.020 179.613 177.584 0.015 0.000 1.190 25 A CA 1.530 53.614 52.037 0.078 0.000 0.617 25 A CB -0.380 18.727 19.000 0.179 0.000 0.827 25 A HN 0.181 nan 8.150 nan 0.000 0.443 26 K N -0.091 120.316 120.400 0.012 0.000 2.074 26 K HA -0.109 4.211 4.320 0.000 0.000 0.209 26 K C 2.091 178.642 176.600 -0.081 0.000 1.048 26 K CA 1.650 57.917 56.287 -0.033 0.000 0.926 26 K CB -0.247 32.239 32.500 -0.022 0.000 0.713 26 K HN 0.410 nan 8.250 nan 0.000 0.444 27 S N 0.909 116.575 115.700 -0.057 0.000 2.555 27 S HA -0.022 4.448 4.470 0.000 0.000 0.230 27 S C 1.578 176.138 174.600 -0.065 0.000 0.978 27 S CA 0.472 58.624 58.200 -0.080 0.000 0.934 27 S CB 0.052 63.261 63.200 0.015 0.000 0.766 27 S HN 0.266 nan 8.310 nan 0.000 0.533 28 L N -0.394 120.805 121.223 -0.041 0.000 2.500 28 L HA 0.373 4.713 4.340 0.000 0.000 0.219 28 L C 1.213 178.067 176.870 -0.026 0.000 1.057 28 L CA 0.462 55.300 54.840 -0.004 0.000 0.854 28 L CB 0.080 42.146 42.059 0.012 0.000 1.078 28 L HN 0.120 nan 8.230 nan 0.000 0.480 29 L N -0.160 121.030 121.223 -0.054 0.000 2.650 29 L HA 0.088 4.428 4.340 0.000 0.000 0.235 29 L C 1.636 178.454 176.870 -0.088 0.000 1.149 29 L CA 1.240 56.048 54.840 -0.053 0.000 0.887 29 L CB -0.450 41.570 42.059 -0.064 0.000 1.021 29 L HN 0.248 nan 8.230 nan 0.000 0.441 30 T N -2.790 111.659 114.554 -0.175 0.000 3.043 30 T HA 0.139 4.489 4.350 0.000 0.000 0.272 30 T C 1.008 175.513 174.700 -0.325 0.000 0.990 30 T CA 0.091 62.024 62.100 -0.279 0.000 0.897 30 T CB -0.072 68.556 68.868 -0.400 0.000 1.111 30 T HN 0.307 nan 8.240 nan 0.000 0.529 31 H N -1.476 117.600 119.070 0.011 0.000 3.412 31 H HA 0.360 4.916 4.556 0.000 0.000 0.233 31 H C 1.777 177.114 175.328 0.015 0.000 0.953 31 H CA 0.733 56.787 56.048 0.010 0.000 1.049 31 H CB 0.654 30.421 29.762 0.008 0.000 1.406 31 H HN 0.381 nan 8.280 nan 0.000 0.557 32 G N 1.300 110.179 108.800 0.132 0.000 2.527 32 G HA2 -0.270 3.690 3.960 0.000 0.000 0.218 32 G HA3 -0.270 3.690 3.960 0.000 0.000 0.218 32 G C 0.547 175.498 174.900 0.085 0.000 1.177 32 G CA 0.164 45.319 45.100 0.092 0.000 0.695 32 G HN 0.336 nan 8.290 nan 0.000 0.517 33 R N 0.094 120.649 120.500 0.091 0.000 2.668 33 R HA 0.805 5.145 4.340 0.000 0.000 0.279 33 R C -0.611 175.734 176.300 0.076 0.000 0.976 33 R CA -0.617 55.521 56.100 0.062 0.000 0.978 33 R CB 1.395 31.716 30.300 0.035 0.000 1.133 33 R HN 0.219 nan 8.270 nan 0.000 0.484 34 I N 1.262 121.862 120.570 0.050 0.000 2.710 34 I HA 0.147 4.317 4.170 0.000 0.000 0.290 34 I C -0.903 175.229 176.117 0.024 0.000 1.318 34 I CA -0.495 60.835 61.300 0.050 0.000 1.045 34 I CB 2.271 40.303 38.000 0.054 0.000 1.307 34 I HN 0.631 nan 8.210 nan 0.000 0.424 35 T N 3.565 118.129 114.554 0.017 0.000 2.756 35 T HA 0.713 5.063 4.350 0.000 0.000 0.290 35 T C 0.296 174.999 174.700 0.005 0.000 0.985 35 T CA -0.583 61.521 62.100 0.007 0.000 0.955 35 T CB 1.557 70.426 68.868 0.001 0.000 0.930 35 T HN 0.797 nan 8.240 nan 0.000 0.451 36 T N -0.875 113.678 114.554 -0.001 0.000 2.618 36 T HA 0.723 5.073 4.350 0.000 0.000 0.286 36 T C 0.202 174.898 174.700 -0.007 0.000 1.027 36 T CA -0.625 61.472 62.100 -0.005 0.000 1.063 36 T CB 1.138 69.997 68.868 -0.014 0.000 1.440 36 T HN 0.602 nan 8.240 nan 0.000 0.505 37 T N -0.711 113.837 114.554 -0.009 0.000 2.899 37 T HA 0.440 4.790 4.350 0.000 0.000 0.284 37 T C 1.554 176.246 174.700 -0.013 0.000 1.004 37 T CA -0.178 61.917 62.100 -0.008 0.000 1.043 37 T CB 0.728 69.593 68.868 -0.005 0.000 1.013 37 T HN 0.496 nan 8.240 nan 0.000 0.518 38 V N 3.363 123.271 119.914 -0.010 0.000 2.220 38 V HA -0.125 3.995 4.120 0.000 0.000 0.250 38 V C -0.404 175.679 176.094 -0.018 0.000 1.056 38 V CA 2.218 64.511 62.300 -0.011 0.000 1.016 38 V CB -1.688 30.131 31.823 -0.007 0.000 0.639 38 V HN 0.795 nan 8.190 nan 0.000 0.446 39 P HA -0.145 nan 4.420 nan 0.000 0.215 39 P C 1.616 178.893 177.300 -0.038 0.000 1.157 39 P CA 1.416 64.504 63.100 -0.019 0.000 0.868 39 P CB -0.097 31.598 31.700 -0.007 0.000 0.788 40 K N -0.871 119.506 120.400 -0.038 0.000 2.360 40 K HA -0.071 4.249 4.320 0.000 0.000 0.201 40 K C 1.877 178.410 176.600 -0.112 0.000 1.046 40 K CA 1.156 57.400 56.287 -0.071 0.000 0.940 40 K CB -0.350 32.123 32.500 -0.045 0.000 0.748 40 K HN 0.094 nan 8.250 nan 0.000 0.465 41 A N 1.387 124.163 122.820 -0.073 0.000 1.850 41 A HA -0.073 4.247 4.320 0.000 0.000 0.212 41 A C 1.682 179.223 177.584 -0.071 0.000 1.208 41 A CA 0.875 52.872 52.037 -0.067 0.000 0.609 41 A CB -0.138 18.840 19.000 -0.036 0.000 0.860 41 A HN 0.101 nan 8.150 nan 0.000 0.448 42 K N -0.492 119.877 120.400 -0.052 0.000 2.442 42 K HA -0.174 4.146 4.320 0.000 0.000 0.199 42 K C 1.639 178.203 176.600 -0.060 0.000 1.044 42 K CA 1.526 57.788 56.287 -0.042 0.000 0.941 42 K CB 0.030 32.514 32.500 -0.025 0.000 0.759 42 K HN 0.600 nan 8.250 nan 0.000 0.472 43 E N 0.176 120.311 120.200 -0.109 0.000 2.340 43 E HA 0.017 4.367 4.350 0.000 0.000 0.198 43 E C 1.592 178.027 176.600 -0.274 0.000 0.961 43 E CA -0.067 56.235 56.400 -0.164 0.000 0.905 43 E CB 0.205 29.792 29.700 -0.189 0.000 0.884 43 E HN 0.036 nan 8.360 nan 0.000 0.491 44 L N 1.795 122.857 121.223 -0.268 0.000 2.093 44 L HA -0.110 4.230 4.340 0.000 0.000 0.208 44 L C 2.099 178.926 176.870 -0.073 0.000 1.085 44 L CA 2.000 56.698 54.840 -0.237 0.000 0.755 44 L CB -0.773 41.185 42.059 -0.168 0.000 0.904 44 L HN 0.199 nan 8.230 nan 0.000 0.435 45 R N -0.032 120.431 120.500 -0.060 0.000 2.171 45 R HA -0.174 4.166 4.340 0.000 0.000 0.226 45 R C 2.230 178.520 176.300 -0.018 0.000 1.113 45 R CA 1.795 57.875 56.100 -0.032 0.000 0.887 45 R CB -1.917 28.366 30.300 -0.029 0.000 0.830 45 R HN 0.230 nan 8.270 nan 0.000 0.432 46 G N 0.238 109.032 108.800 -0.009 0.000 2.597 46 G HA2 -0.372 3.588 3.960 0.000 0.000 0.222 46 G HA3 -0.372 3.588 3.960 0.000 0.000 0.222 46 G C 1.231 176.174 174.900 0.072 0.000 1.135 46 G CA 1.233 46.341 45.100 0.013 0.000 0.759 46 G HN 0.383 nan 8.290 nan 0.000 0.595 47 F N 0.733 120.646 119.950 -0.063 0.000 2.014 47 F HA -0.037 4.490 4.527 0.000 0.000 0.295 47 F C 2.770 178.555 175.800 -0.024 0.000 1.145 47 F CA 1.612 59.604 58.000 -0.013 0.000 1.178 47 F CB -0.939 38.046 39.000 -0.026 0.000 0.972 47 F HN 0.032 nan 8.300 nan 0.000 0.476 48 V N 0.497 120.421 119.914 0.017 0.000 2.282 48 V HA -0.358 3.762 4.120 0.000 0.000 0.249 48 V C 1.993 177.977 176.094 -0.183 0.000 1.057 48 V CA 2.751 64.987 62.300 -0.107 0.000 1.032 48 V CB -0.676 31.123 31.823 -0.041 0.000 0.645 48 V HN 0.435 nan 8.190 nan 0.000 0.447 49 D N -0.693 119.604 120.400 -0.172 0.000 2.242 49 D HA -0.297 4.343 4.640 0.000 0.000 0.193 49 D C 2.063 178.170 176.300 -0.323 0.000 1.005 49 D CA 2.333 56.146 54.000 -0.312 0.000 0.856 49 D CB -0.526 40.112 40.800 -0.270 0.000 1.001 49 D HN 0.795 nan 8.370 nan 0.000 0.452 50 H N -0.659 118.234 119.070 -0.294 0.000 2.426 50 H HA -0.107 4.449 4.556 0.000 0.000 0.298 50 H C 1.879 177.077 175.328 -0.216 0.000 1.107 50 H CA 1.168 57.070 56.048 -0.244 0.000 1.298 50 H CB -0.344 29.293 29.762 -0.209 0.000 1.377 50 H HN 0.053 nan 8.280 nan 0.000 0.519 51 L N -0.210 120.812 121.223 -0.335 0.000 2.046 51 L HA -0.161 4.179 4.340 0.000 0.000 0.208 51 L C 2.266 178.960 176.870 -0.293 0.000 1.077 51 L CA 1.014 55.639 54.840 -0.359 0.000 0.747 51 L CB -0.507 41.335 42.059 -0.362 0.000 0.896 51 L HN 0.395 nan 8.230 nan 0.000 0.432 52 I N -1.187 119.237 120.570 -0.244 0.000 2.193 52 I HA -0.277 3.893 4.170 0.000 0.000 0.240 52 I C 2.484 178.551 176.117 -0.084 0.000 1.084 52 I CA 1.310 62.517 61.300 -0.156 0.000 1.365 52 I CB -1.357 36.576 38.000 -0.111 0.000 1.064 52 I HN 0.412 nan 8.210 nan 0.000 0.410 53 H N 0.997 119.935 119.070 -0.220 0.000 2.539 53 H HA -0.157 4.399 4.556 0.000 0.000 0.292 53 H C 1.904 177.178 175.328 -0.091 0.000 1.069 53 H CA 1.128 57.124 56.048 -0.088 0.000 1.244 53 H CB 0.199 29.832 29.762 -0.216 0.000 1.365 53 H HN 0.153 nan 8.280 nan 0.000 0.575 54 L N -0.133 121.051 121.223 -0.065 0.000 2.446 54 L HA 0.103 4.443 4.340 0.000 0.000 0.219 54 L C 2.675 179.617 176.870 0.120 0.000 1.116 54 L CA 1.059 55.889 54.840 -0.015 0.000 0.844 54 L CB -0.432 41.542 42.059 -0.143 0.000 0.970 54 L HN 0.236 nan 8.230 nan 0.000 0.457 55 A N -0.730 122.120 122.820 0.051 0.000 1.929 55 A HA -0.167 4.153 4.320 0.000 0.000 0.216 55 A C 2.254 180.036 177.584 0.329 0.000 1.176 55 A CA 1.148 53.322 52.037 0.227 0.000 0.628 55 A CB -0.274 18.646 19.000 -0.133 0.000 0.816 55 A HN 0.306 nan 8.150 nan 0.000 0.444 56 K N -0.060 120.404 120.400 0.106 0.000 2.107 56 K HA -0.239 4.081 4.320 0.000 0.000 0.211 56 K C 1.770 178.402 176.600 0.054 0.000 1.049 56 K CA 1.976 58.288 56.287 0.041 0.000 0.927 56 K CB -0.255 32.175 32.500 -0.117 0.000 0.714 56 K HN 0.689 nan 8.250 nan 0.000 0.452 57 R N 0.166 120.705 120.500 0.066 0.000 2.334 57 R HA 0.127 4.467 4.340 0.000 0.000 0.220 57 R C 1.085 177.381 176.300 -0.006 0.000 0.917 57 R CA 0.422 56.546 56.100 0.040 0.000 1.073 57 R CB -0.256 30.076 30.300 0.055 0.000 1.056 57 R HN 0.028 nan 8.270 nan 0.000 0.506 58 G N 3.282 112.071 108.800 -0.018 0.000 2.228 58 G HA2 -0.293 3.667 3.960 0.000 0.000 0.291 58 G HA3 -0.293 3.667 3.960 0.000 0.000 0.291 58 G C -0.618 173.989 174.900 -0.489 0.000 0.727 58 G CA 0.883 45.647 45.100 -0.560 0.000 0.835 58 G HN 0.675 nan 8.290 nan 0.000 0.470 59 D N -0.904 119.359 120.400 -0.229 0.000 2.229 59 D HA 0.332 4.972 4.640 0.000 0.000 0.249 59 D C 1.322 177.559 176.300 -0.106 0.000 1.027 59 D CA -1.252 52.665 54.000 -0.137 0.000 0.923 59 D CB 1.023 41.799 40.800 -0.040 0.000 1.174 59 D HN -0.052 nan 8.370 nan 0.000 0.443 60 L N 1.434 122.613 121.223 -0.073 0.000 2.054 60 L HA -0.343 3.997 4.340 0.000 0.000 0.240 60 L C 2.208 179.103 176.870 0.041 0.000 1.107 60 L CA 2.336 57.161 54.840 -0.025 0.000 0.833 60 L CB -1.200 40.861 42.059 0.004 0.000 0.929 60 L HN 0.795 nan 8.230 nan 0.000 0.447 61 H N -0.558 118.505 119.070 -0.011 0.000 2.272 61 H HA -0.278 4.278 4.556 0.000 0.000 0.289 61 H C 1.850 177.203 175.328 0.042 0.000 1.100 61 H CA 2.612 58.669 56.048 0.015 0.000 1.209 61 H CB -0.186 29.584 29.762 0.014 0.000 1.348 61 H HN 0.581 nan 8.280 nan 0.000 0.481 62 A N 1.335 124.252 122.820 0.162 0.000 1.933 62 A HA -0.179 4.141 4.320 0.000 0.000 0.218 62 A C 2.668 180.369 177.584 0.196 0.000 1.175 62 A CA 1.522 53.648 52.037 0.148 0.000 0.628 62 A CB -0.716 18.408 19.000 0.205 0.000 0.814 62 A HN 0.530 nan 8.150 nan 0.000 0.444 63 R N -0.409 120.220 120.500 0.215 0.000 2.096 63 R HA -0.154 4.186 4.340 0.000 0.000 0.229 63 R C 2.414 178.810 176.300 0.161 0.000 1.134 63 R CA 1.773 58.104 56.100 0.385 0.000 0.917 63 R CB -0.367 30.033 30.300 0.166 0.000 0.832 63 R HN 0.498 nan 8.270 nan 0.000 0.430 64 R N 0.247 120.775 120.500 0.047 0.000 2.119 64 R HA -0.208 4.132 4.340 0.000 0.000 0.246 64 R C 2.356 178.620 176.300 -0.060 0.000 1.146 64 R CA 1.732 57.823 56.100 -0.015 0.000 0.962 64 R CB -0.625 29.645 30.300 -0.049 0.000 0.863 64 R HN 0.247 nan 8.270 nan 0.000 0.442 65 L N 0.384 121.530 121.223 -0.128 0.000 2.083 65 L HA -0.126 4.214 4.340 0.000 0.000 0.209 65 L C 1.960 178.790 176.870 -0.066 0.000 1.083 65 L CA 1.573 56.326 54.840 -0.144 0.000 0.752 65 L CB -0.101 41.824 42.059 -0.224 0.000 0.899 65 L HN -0.055 nan 8.230 nan 0.000 0.433 66 V N -1.220 118.670 119.914 -0.041 0.000 2.725 66 V HA -0.110 4.010 4.120 0.000 0.000 0.247 66 V C 2.329 178.386 176.094 -0.062 0.000 1.058 66 V CA 0.607 62.860 62.300 -0.079 0.000 1.080 66 V CB -0.119 31.622 31.823 -0.137 0.000 0.713 66 V HN 0.339 nan 8.190 nan 0.000 0.465 67 L N 0.418 121.628 121.223 -0.022 0.000 2.129 67 L HA -0.190 4.150 4.340 0.000 0.000 0.212 67 L C 2.519 179.383 176.870 -0.010 0.000 1.087 67 L CA 1.834 56.668 54.840 -0.010 0.000 0.757 67 L CB -1.142 40.926 42.059 0.015 0.000 0.896 67 L HN 0.346 nan 8.230 nan 0.000 0.434 68 R N -0.249 120.243 120.500 -0.013 0.000 2.191 68 R HA -0.263 4.077 4.340 0.000 0.000 0.248 68 R C 1.688 177.999 176.300 0.017 0.000 1.127 68 R CA 2.559 58.658 56.100 -0.001 0.000 0.943 68 R CB -0.129 30.168 30.300 -0.005 0.000 0.891 68 R HN 0.466 nan 8.270 nan 0.000 0.439 69 D N -0.048 120.362 120.400 0.018 0.000 2.119 69 D HA 0.004 4.644 4.640 0.000 0.000 0.231 69 D C 0.425 176.748 176.300 0.037 0.000 0.999 69 D CA 0.460 54.496 54.000 0.060 0.000 0.915 69 D CB -0.449 40.397 40.800 0.076 0.000 1.017 69 D HN 0.086 nan 8.370 nan 0.000 0.437 70 L N 2.359 123.586 121.223 0.006 0.000 2.865 70 L HA -0.095 4.245 4.340 0.000 0.000 0.283 70 L C 1.500 178.366 176.870 -0.007 0.000 1.101 70 L CA -0.175 54.661 54.840 -0.007 0.000 1.061 70 L CB 0.061 42.091 42.059 -0.049 0.000 1.437 70 L HN 0.092 nan 8.230 nan 0.000 0.460 71 Q N 1.705 121.508 119.800 0.006 0.000 2.084 71 Q HA -0.156 4.184 4.340 0.000 0.000 0.202 71 Q C 0.549 176.549 176.000 0.001 0.000 0.978 71 Q CA 1.165 56.971 55.803 0.005 0.000 0.844 71 Q CB -0.026 28.718 28.738 0.009 0.000 0.898 71 Q HN 0.628 nan 8.270 nan 0.000 0.426 72 D N -1.278 119.120 120.400 -0.004 0.000 2.583 72 D HA -0.081 4.559 4.640 0.000 0.000 0.232 72 D C 0.643 176.941 176.300 -0.003 0.000 1.128 72 D CA 0.201 54.198 54.000 -0.005 0.000 0.859 72 D CB 1.074 41.866 40.800 -0.013 0.000 1.169 72 D HN -0.017 nan 8.370 nan 0.000 0.481 73 V N 4.066 123.983 119.914 0.006 0.000 2.725 73 V HA -0.075 4.045 4.120 0.000 0.000 0.247 73 V C 2.179 178.284 176.094 0.020 0.000 1.058 73 V CA 0.967 63.278 62.300 0.017 0.000 1.080 73 V CB -0.336 31.500 31.823 0.021 0.000 0.713 73 V HN 0.457 nan 8.190 nan 0.000 0.465 74 K N 0.355 120.762 120.400 0.011 0.000 2.217 74 K HA 0.010 4.330 4.320 0.000 0.000 0.202 74 K C 1.824 178.425 176.600 0.002 0.000 1.051 74 K CA 0.879 57.173 56.287 0.011 0.000 0.952 74 K CB -0.294 32.210 32.500 0.007 0.000 0.736 74 K HN 0.207 nan 8.250 nan 0.000 0.453 75 L N 0.318 121.534 121.223 -0.012 0.000 2.395 75 L HA 0.009 4.349 4.340 0.000 0.000 0.218 75 L C 1.787 178.626 176.870 -0.051 0.000 1.130 75 L CA 1.067 55.887 54.840 -0.033 0.000 0.826 75 L CB -0.418 41.616 42.059 -0.042 0.000 0.941 75 L HN 0.085 nan 8.230 nan 0.000 0.451 76 V N -0.480 119.412 119.914 -0.037 0.000 2.725 76 V HA -0.105 4.015 4.120 0.000 0.000 0.247 76 V C 2.563 178.648 176.094 -0.015 0.000 1.058 76 V CA 0.832 63.086 62.300 -0.077 0.000 1.080 76 V CB -0.069 31.742 31.823 -0.020 0.000 0.713 76 V HN 0.413 nan 8.190 nan 0.000 0.465 77 R N 0.161 120.700 120.500 0.066 0.000 2.115 77 R HA -0.127 4.213 4.340 0.000 0.000 0.230 77 R C 2.313 178.656 176.300 0.072 0.000 1.111 77 R CA 1.478 57.649 56.100 0.118 0.000 0.976 77 R CB -0.326 30.025 30.300 0.086 0.000 0.870 77 R HN 0.425 nan 8.270 nan 0.000 0.445 78 K N 0.940 121.353 120.400 0.022 0.000 2.362 78 K HA -0.067 4.253 4.320 0.000 0.000 0.200 78 K C 1.808 178.404 176.600 -0.007 0.000 1.046 78 K CA 0.669 56.961 56.287 0.009 0.000 0.952 78 K CB 0.161 32.657 32.500 -0.007 0.000 0.753 78 K HN 0.132 nan 8.250 nan 0.000 0.466 79 L N 0.118 121.307 121.223 -0.057 0.000 2.168 79 L HA 0.018 4.358 4.340 0.000 0.000 0.203 79 L C 1.506 178.306 176.870 -0.117 0.000 1.078 79 L CA 1.240 55.997 54.840 -0.139 0.000 0.780 79 L CB -0.411 41.470 42.059 -0.296 0.000 0.939 79 L HN 0.112 nan 8.230 nan 0.000 0.451 80 F N 1.077 121.032 119.950 0.007 0.000 2.104 80 F HA -0.061 4.466 4.527 0.000 0.000 0.288 80 F C 1.301 177.105 175.800 0.006 0.000 1.107 80 F CA 0.783 58.787 58.000 0.006 0.000 1.208 80 F CB -0.620 38.379 39.000 -0.002 0.000 1.033 80 F HN 0.126 nan 8.300 nan 0.000 0.478 81 D N 0.003 120.538 120.400 0.225 0.000 3.008 81 D HA 0.081 4.721 4.640 0.000 0.000 0.242 81 D C 0.913 177.254 176.300 0.068 0.000 1.222 81 D CA 0.381 54.450 54.000 0.114 0.000 0.883 81 D CB 0.014 40.866 40.800 0.086 0.000 1.110 81 D HN 0.386 nan 8.370 nan 0.000 0.455 82 E N -0.947 119.291 120.200 0.063 0.000 1.790 82 E HA -0.039 4.311 4.350 0.000 0.000 0.239 82 E C 0.954 177.567 176.600 0.022 0.000 1.072 82 E CA 0.026 56.444 56.400 0.030 0.000 1.530 82 E CB 0.295 30.009 29.700 0.023 0.000 4.031 82 E HN 0.046 nan 8.360 nan 0.000 0.911 83 I N 1.127 121.727 120.570 0.050 0.000 3.462 83 I HA 0.185 4.355 4.170 0.000 0.000 0.290 83 I C 2.347 178.573 176.117 0.181 0.000 1.236 83 I CA 0.901 62.258 61.300 0.096 0.000 1.418 83 I CB -1.045 37.029 38.000 0.124 0.000 1.102 83 I HN 0.042 nan 8.210 nan 0.000 0.441 84 A N 2.568 125.475 122.820 0.144 0.000 1.832 84 A HA -0.046 4.274 4.320 0.000 0.000 0.214 84 A C 0.213 177.870 177.584 0.122 0.000 1.200 84 A CA 1.541 53.684 52.037 0.178 0.000 0.610 84 A CB -1.976 17.135 19.000 0.185 0.000 0.842 84 A HN 0.228 nan 8.150 nan 0.000 0.444 85 P HA -0.207 nan 4.420 nan 0.000 0.216 85 P C 1.224 178.476 177.300 -0.081 0.000 1.154 85 P CA 1.576 64.675 63.100 -0.002 0.000 0.865 85 P CB -0.216 31.480 31.700 -0.007 0.000 0.789 86 R N -2.524 117.880 120.500 -0.161 0.000 2.226 86 R HA -0.192 4.148 4.340 0.000 0.000 0.246 86 R C 1.421 177.321 176.300 -0.666 0.000 1.161 86 R CA 1.420 57.270 56.100 -0.417 0.000 0.997 86 R CB -0.531 29.435 30.300 -0.557 0.000 0.870 86 R HN 0.376 nan 8.270 nan 0.000 0.465 87 Y N -2.086 118.152 120.300 -0.103 0.000 2.901 87 Y HA 0.200 4.750 4.550 0.000 0.000 0.160 87 Y C 1.793 177.600 175.900 -0.154 0.000 0.910 87 Y CA -0.577 57.411 58.100 -0.187 0.000 1.697 87 Y CB -0.332 37.932 38.460 -0.328 0.000 1.198 87 Y HN -0.266 nan 8.280 nan 0.000 0.416 88 R N 0.126 120.646 120.500 0.034 0.000 3.793 88 R HA -0.304 4.036 4.340 0.000 0.000 0.318 88 R C 0.671 176.954 176.300 -0.028 0.000 0.729 88 R CA 2.313 58.405 56.100 -0.013 0.000 1.731 88 R CB -1.741 28.553 30.300 -0.010 0.000 1.879 88 R HN 0.599 nan 8.270 nan 0.000 0.498 89 D N -0.133 120.246 120.400 -0.035 0.000 2.338 89 D HA 0.022 4.662 4.640 0.000 0.000 0.208 89 D C 0.612 176.892 176.300 -0.034 0.000 0.997 89 D CA 0.059 54.041 54.000 -0.029 0.000 0.880 89 D CB 0.123 40.904 40.800 -0.031 0.000 0.980 89 D HN 0.217 nan 8.370 nan 0.000 0.509 90 R N 1.795 122.253 120.500 -0.070 0.000 2.210 90 R HA 0.137 4.477 4.340 0.000 0.000 0.338 90 R C -0.599 175.600 176.300 -0.169 0.000 1.062 90 R CA -0.029 56.003 56.100 -0.113 0.000 0.902 90 R CB 0.270 30.490 30.300 -0.133 0.000 1.050 90 R HN -0.041 nan 8.270 nan 0.000 0.461 91 Q N 3.056 122.862 119.800 0.009 0.000 2.509 91 Q HA 0.397 4.737 4.340 0.000 0.000 0.236 91 Q C -0.504 175.649 176.000 0.254 0.000 1.073 91 Q CA -0.371 55.532 55.803 0.166 0.000 0.867 91 Q CB 1.919 30.741 28.738 0.140 0.000 1.181 91 Q HN 0.949 nan 8.270 nan 0.000 0.526 92 G N 0.397 109.531 108.800 0.556 0.000 2.528 92 G HA2 0.232 4.192 3.960 0.000 0.000 0.681 92 G HA3 0.232 4.192 3.960 0.000 0.000 0.681 92 G C -0.044 175.152 174.900 0.492 0.000 1.340 92 G CA -0.637 44.719 45.100 0.426 0.000 0.855 92 G HN 0.775 nan 8.290 nan 0.000 0.649 93 G N 0.065 109.024 108.800 0.263 0.000 2.276 93 G HA2 -0.116 3.844 3.960 0.000 0.000 0.217 93 G HA3 -0.116 3.844 3.960 0.000 0.000 0.217 93 G C 0.530 175.673 174.900 0.404 0.000 0.402 93 G CA 0.885 46.111 45.100 0.210 0.000 1.011 93 G HN 1.407 nan 8.290 nan 0.000 0.398 94 Y N 1.126 121.353 120.300 -0.122 0.000 2.571 94 Y HA 0.378 4.928 4.550 0.000 0.000 0.275 94 Y C 1.568 177.386 175.900 -0.136 0.000 1.179 94 Y CA -0.079 57.870 58.100 -0.251 0.000 1.242 94 Y CB 0.847 38.938 38.460 -0.616 0.000 1.126 94 Y HN 0.593 nan 8.280 nan 0.000 0.524 95 T N 0.531 115.140 114.554 0.092 0.000 2.894 95 T HA 0.419 4.769 4.350 0.000 0.000 0.309 95 T C -1.463 173.270 174.700 0.054 0.000 1.208 95 T CA -0.733 61.405 62.100 0.063 0.000 1.016 95 T CB 2.218 71.099 68.868 0.023 0.000 1.192 95 T HN 0.252 nan 8.240 nan 0.000 0.491 96 R N 2.130 122.661 120.500 0.051 0.000 2.732 96 R HA 0.800 5.140 4.340 0.000 0.000 0.278 96 R C -1.433 174.882 176.300 0.025 0.000 0.976 96 R CA -0.707 55.416 56.100 0.039 0.000 0.963 96 R CB 1.460 31.786 30.300 0.044 0.000 1.150 96 R HN 0.535 nan 8.270 nan 0.000 0.478 97 V N 3.445 123.369 119.914 0.018 0.000 2.482 97 V HA 0.471 4.591 4.120 0.000 0.000 0.295 97 V C -0.652 175.447 176.094 0.009 0.000 1.026 97 V CA -0.860 61.446 62.300 0.009 0.000 0.856 97 V CB 1.421 33.244 31.823 0.001 0.000 1.001 97 V HN 0.581 nan 8.190 nan 0.000 0.424 98 L N 5.386 126.614 121.223 0.009 0.000 2.376 98 L HA 0.596 4.936 4.340 0.000 0.000 0.275 98 L C -0.137 176.735 176.870 0.005 0.000 0.987 98 L CA -0.884 53.961 54.840 0.008 0.000 0.828 98 L CB 2.433 44.498 42.059 0.010 0.000 1.249 98 L HN 0.694 nan 8.230 nan 0.000 0.409 99 K N 4.668 125.070 120.400 0.003 0.000 2.316 99 K HA 0.373 4.693 4.320 0.000 0.000 0.289 99 K C -0.580 176.021 176.600 0.002 0.000 1.070 99 K CA -0.494 55.794 56.287 0.002 0.000 0.928 99 K CB 1.128 33.628 32.500 0.001 0.000 1.039 99 K HN 0.274 nan 8.250 nan 0.000 0.480 100 L N 1.611 122.835 121.223 0.001 0.000 2.479 100 L HA 0.515 4.855 4.340 0.000 0.000 0.249 100 L C 1.002 177.873 176.870 0.001 0.000 1.178 100 L CA -0.636 54.205 54.840 0.001 0.000 0.811 100 L CB -0.559 41.500 42.059 0.001 0.000 1.187 100 L HN 0.843 nan 8.230 nan 0.000 0.480 101 A N -0.610 122.211 122.820 0.001 0.000 2.580 101 A HA 0.578 4.898 4.320 0.000 0.000 0.275 101 A C 0.170 177.754 177.584 -0.000 0.000 1.321 101 A CA -0.250 51.787 52.037 0.000 0.000 0.924 101 A CB 0.307 19.307 19.000 0.001 0.000 1.512 101 A HN 0.833 nan 8.150 nan 0.000 0.492 102 E N -0.814 119.386 120.200 -0.000 0.000 2.645 102 E HA -0.181 4.169 4.350 0.000 0.000 0.282 102 E C 0.375 176.975 176.600 -0.000 0.000 1.013 102 E CA 0.291 56.691 56.400 -0.000 0.000 0.842 102 E CB -1.038 28.662 29.700 -0.001 0.000 1.396 102 E HN 0.638 nan 8.360 nan 0.000 0.404 103 R N 0.004 120.504 120.500 -0.000 0.000 3.264 103 R HA -0.218 4.122 4.340 0.000 0.000 0.653 103 R C 0.915 177.214 176.300 -0.000 0.000 0.242 103 R CA 2.137 58.237 56.100 -0.000 0.000 1.929 103 R CB -0.652 29.648 30.300 -0.000 0.000 0.727 103 R HN 0.613 nan 8.270 nan 0.000 0.640 104 R N 0.808 121.308 120.500 -0.000 0.000 2.937 104 R HA 0.119 4.459 4.340 0.000 0.000 0.273 104 R C -1.072 175.227 176.300 -0.000 0.000 1.176 104 R CA -0.298 55.802 56.100 -0.000 0.000 1.132 104 R CB 0.881 31.181 30.300 -0.000 0.000 1.270 104 R HN 0.401 nan 8.270 nan 0.000 0.425 105 R N 2.607 123.106 120.500 -0.000 0.000 2.824 105 R HA 0.188 4.528 4.340 0.000 0.000 0.240 105 R C 0.620 176.920 176.300 -0.000 0.000 1.548 105 R CA 0.787 56.887 56.100 -0.000 0.000 1.119 105 R CB 0.425 30.724 30.300 -0.001 0.000 1.189 105 R HN 0.907 nan 8.270 nan 0.000 0.596 106 G N 1.915 110.715 108.800 -0.000 0.000 3.288 106 G HA2 -0.173 3.787 3.960 0.000 0.000 0.219 106 G HA3 -0.173 3.787 3.960 0.000 0.000 0.219 106 G C 0.028 174.928 174.900 0.000 0.000 0.944 106 G CA 0.138 45.238 45.100 0.000 0.000 0.854 106 G HN 0.633 nan 8.290 nan 0.000 0.632 107 D N -1.618 118.782 120.400 0.000 0.000 2.599 107 D HA 0.206 4.846 4.640 0.000 0.000 0.472 107 D C 1.506 177.806 176.300 0.000 0.000 1.161 107 D CA 1.181 55.181 54.000 0.000 0.000 1.048 107 D CB -0.985 39.816 40.800 0.000 0.000 1.602 107 D HN 1.443 nan 8.370 nan 0.000 0.380 108 G N 0.768 109.568 108.800 0.000 0.000 2.280 108 G HA2 -0.111 3.849 3.960 0.000 0.000 0.282 108 G HA3 -0.111 3.849 3.960 0.000 0.000 0.282 108 G C 0.679 175.579 174.900 0.000 0.000 1.000 108 G CA 0.670 45.770 45.100 0.000 0.000 0.751 108 G HN 1.157 nan 8.290 nan 0.000 0.515 109 A N 0.955 123.776 122.820 0.000 0.000 2.409 109 A HA 0.639 4.959 4.320 0.000 0.000 0.267 109 A C -1.047 176.537 177.584 -0.000 0.000 1.127 109 A CA -0.852 51.185 52.037 0.000 0.000 0.795 109 A CB 0.649 19.649 19.000 0.001 0.000 1.061 109 A HN 0.285 nan 8.150 nan 0.000 0.502 110 P HA 0.361 nan 4.420 nan 0.000 0.275 110 P C -1.017 176.282 177.300 -0.002 0.000 1.227 110 P CA -0.111 62.989 63.100 -0.001 0.000 0.781 110 P CB 0.975 32.675 31.700 -0.001 0.000 0.906 111 L N 2.132 123.354 121.223 -0.001 0.000 2.330 111 L HA 0.782 5.122 4.340 0.000 0.000 0.271 111 L C 0.631 177.500 176.870 -0.002 0.000 1.013 111 L CA -0.533 54.306 54.840 -0.002 0.000 0.816 111 L CB 1.454 43.513 42.059 -0.002 0.000 1.287 111 L HN 0.511 nan 8.230 nan 0.000 0.435 112 A N 1.542 124.360 122.820 -0.003 0.000 2.539 112 A HA 0.930 5.250 4.320 0.000 0.000 0.272 112 A C -1.641 175.942 177.584 -0.001 0.000 1.286 112 A CA -0.565 51.471 52.037 -0.002 0.000 0.792 112 A CB 1.445 20.442 19.000 -0.005 0.000 1.355 112 A HN 0.604 nan 8.150 nan 0.000 0.472 113 L N 0.515 121.739 121.223 0.002 0.000 2.470 113 L HA 0.643 4.983 4.340 0.000 0.000 0.268 113 L C -1.440 175.435 176.870 0.008 0.000 0.964 113 L CA -0.952 53.892 54.840 0.006 0.000 0.839 113 L CB 2.068 44.132 42.059 0.009 0.000 1.276 113 L HN 0.771 nan 8.230 nan 0.000 0.403 114 V N 1.172 121.092 119.914 0.011 0.000 2.334 114 V HA 0.618 4.738 4.120 0.000 0.000 0.281 114 V C -0.538 175.572 176.094 0.028 0.000 1.016 114 V CA -0.440 61.868 62.300 0.013 0.000 0.832 114 V CB 1.375 33.198 31.823 0.001 0.000 0.999 114 V HN 0.872 nan 8.190 nan 0.000 0.439 115 E N 3.174 123.396 120.200 0.036 0.000 2.227 115 E HA 0.534 4.884 4.350 0.000 0.000 0.268 115 E C 0.150 176.791 176.600 0.069 0.000 0.907 115 E CA -0.963 55.467 56.400 0.051 0.000 0.786 115 E CB 2.403 32.131 29.700 0.047 0.000 1.191 115 E HN 0.826 nan 8.360 nan 0.000 0.411 116 L N 3.458 124.733 121.223 0.088 0.000 2.675 116 L HA 0.055 4.395 4.340 0.000 0.000 0.238 116 L C 0.673 177.664 176.870 0.201 0.000 1.155 116 L CA 0.258 55.181 54.840 0.137 0.000 0.881 116 L CB -0.206 41.937 42.059 0.141 0.000 1.008 116 L HN 0.504 nan 8.230 nan 0.000 0.443 117 V N 0.007 120.006 119.914 0.141 0.000 3.900 117 V HA -0.384 3.736 4.120 0.000 0.000 0.533 117 V C 0.008 176.184 176.094 0.137 0.000 1.134 117 V CA 1.622 64.007 62.300 0.143 0.000 2.154 117 V CB 0.186 32.113 31.823 0.173 0.000 2.402 117 V HN 0.806 nan 8.190 nan 0.000 0.525 118 E N 0.000 120.253 120.200 0.088 0.000 2.725 118 E HA 0.000 4.350 4.350 0.000 0.000 0.291 118 E CA 0.000 56.401 56.400 0.001 0.000 0.976 118 E CB 0.000 29.668 29.700 -0.054 0.000 0.812 118 E HN 0.000 nan 8.360 nan 0.000 0.440