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 2xg2_1_R DATA FIRST_RESID 2 DATA SEQUENCE RHLKSGRKLN RHSSHRLALY RNQAKSLLTH GRITTTVPKA KELRGFVDHL DATA SEQUENCE IHLAKRGDLH ARRLVLRDLQ DVKLVRKLFD EIAPRYRDRQ GGYTRVLKLA DATA SEQUENCE ERRRGDGAPL ALVELVE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.389 176.300 0.148 0.000 0.893 2 R CA 0.000 56.171 56.100 0.118 0.000 0.921 2 R CB 0.000 30.333 30.300 0.054 0.000 0.687 3 H N 1.113 120.184 119.070 0.002 0.000 2.767 3 H HA 0.363 4.919 4.556 -0.000 0.000 0.380 3 H C 0.951 176.281 175.328 0.003 0.000 1.409 3 H CA 0.874 56.924 56.048 0.003 0.000 1.463 3 H CB 0.277 30.041 29.762 0.004 0.000 1.514 3 H HN 0.292 nan 8.280 nan 0.000 0.619 4 L N -0.142 121.157 121.223 0.127 0.000 0.640 4 L HA -0.307 4.033 4.340 -0.000 0.000 0.356 4 L C 0.172 177.065 176.870 0.040 0.000 0.995 4 L CA 1.155 56.035 54.840 0.067 0.000 1.223 4 L CB -0.342 41.752 42.059 0.058 0.000 0.095 4 L HN 1.046 nan 8.230 nan 0.000 0.099 5 K N -1.833 118.583 120.400 0.026 0.000 3.309 5 K HA -0.114 4.206 4.320 -0.000 0.000 0.264 5 K C 0.391 176.997 176.600 0.010 0.000 1.365 5 K CA 0.899 57.196 56.287 0.016 0.000 0.856 5 K CB -1.755 30.755 32.500 0.016 0.000 1.716 5 K HN 1.167 nan 8.250 nan 0.000 0.513 6 S N -0.976 114.732 115.700 0.013 0.000 3.375 6 S HA 0.748 5.218 4.470 -0.000 0.000 0.178 6 S C 0.444 175.050 174.600 0.010 0.000 0.868 6 S CA 0.390 58.596 58.200 0.010 0.000 1.129 6 S CB 1.922 65.130 63.200 0.013 0.000 1.035 6 S HN 0.742 nan 8.310 nan 0.000 0.840 7 G N 0.358 109.167 108.800 0.015 0.000 2.277 7 G HA2 0.457 4.417 3.960 -0.000 0.000 0.272 7 G HA3 0.457 4.417 3.960 -0.000 0.000 0.272 7 G C -1.413 173.497 174.900 0.017 0.000 1.692 7 G CA -0.670 44.438 45.100 0.014 0.000 0.926 7 G HN 0.811 nan 8.290 nan 0.000 0.720 8 R N -0.418 120.093 120.500 0.020 0.000 3.194 8 R HA -0.043 4.297 4.340 -0.000 0.000 0.412 8 R C -0.366 175.961 176.300 0.044 0.000 1.180 8 R CA 0.355 56.472 56.100 0.029 0.000 1.047 8 R CB -0.688 29.629 30.300 0.028 0.000 2.598 8 R HN 1.109 nan 8.270 nan 0.000 0.633 9 K N 1.918 122.352 120.400 0.056 0.000 2.267 9 K HA 0.828 5.148 4.320 -0.000 0.000 0.246 9 K C -1.107 175.538 176.600 0.075 0.000 0.954 9 K CA -1.108 55.212 56.287 0.055 0.000 0.824 9 K CB 2.094 34.620 32.500 0.043 0.000 1.167 9 K HN 0.237 nan 8.250 nan 0.000 0.431 10 L N 1.240 122.487 121.223 0.040 0.000 2.341 10 L HA 0.449 4.789 4.340 -0.000 0.000 0.254 10 L C -1.232 175.611 176.870 -0.045 0.000 1.040 10 L CA -0.375 54.469 54.840 0.006 0.000 0.837 10 L CB 2.303 44.367 42.059 0.009 0.000 1.425 10 L HN 0.942 nan 8.230 nan 0.000 0.414 11 N N 0.031 118.663 118.700 -0.113 0.000 2.143 11 N HA 0.352 5.092 4.740 -0.000 0.000 0.222 11 N C -0.424 174.972 175.510 -0.190 0.000 1.264 11 N CA -0.435 52.535 53.050 -0.134 0.000 0.897 11 N CB 0.689 39.100 38.487 -0.126 0.000 1.092 11 N HN 0.404 nan 8.380 nan 0.000 0.516 12 R N -0.528 119.835 120.500 -0.227 0.000 3.217 12 R HA 0.310 4.650 4.340 -0.000 0.000 0.261 12 R C -1.320 174.880 176.300 -0.166 0.000 1.028 12 R CA -0.690 55.193 56.100 -0.362 0.000 0.895 12 R CB 0.346 30.224 30.300 -0.703 0.000 1.487 12 R HN 0.278 nan 8.270 nan 0.000 0.419 13 H N -0.982 118.064 119.070 -0.040 0.000 2.737 13 H HA 0.434 4.990 4.556 -0.000 0.000 0.358 13 H C 0.822 176.154 175.328 0.006 0.000 1.187 13 H CA -0.422 55.626 56.048 -0.001 0.000 1.221 13 H CB 0.616 30.393 29.762 0.025 0.000 1.799 13 H HN 0.647 nan 8.280 nan 0.000 0.568 14 S N 1.067 116.913 115.700 0.243 0.000 2.452 14 S HA -0.334 4.136 4.470 -0.000 0.000 0.253 14 S C 1.877 176.599 174.600 0.205 0.000 1.061 14 S CA 2.180 60.469 58.200 0.148 0.000 1.273 14 S CB -1.511 61.720 63.200 0.052 0.000 1.191 14 S HN 0.681 nan 8.310 nan 0.000 0.430 15 S N 1.566 117.394 115.700 0.213 0.000 2.393 15 S HA -0.297 4.173 4.470 -0.000 0.000 0.235 15 S C 1.860 176.586 174.600 0.211 0.000 1.061 15 S CA 1.759 60.074 58.200 0.191 0.000 1.129 15 S CB -1.205 62.105 63.200 0.183 0.000 1.011 15 S HN 0.668 nan 8.310 nan 0.000 0.436 16 H N 1.697 120.867 119.070 0.166 0.000 2.274 16 H HA -0.044 4.512 4.556 0.000 0.000 0.296 16 H C 2.417 177.639 175.328 -0.176 0.000 1.061 16 H CA 2.340 58.318 56.048 -0.116 0.000 1.226 16 H CB -0.761 28.742 29.762 -0.432 0.000 1.370 16 H HN 0.258 nan 8.280 nan 0.000 0.507 17 R N 0.472 120.933 120.500 -0.065 0.000 2.191 17 R HA -0.171 4.169 4.340 -0.000 0.000 0.248 17 R C 2.684 178.693 176.300 -0.485 0.000 1.127 17 R CA 2.218 58.115 56.100 -0.339 0.000 0.943 17 R CB -0.924 29.253 30.300 -0.204 0.000 0.891 17 R HN 0.412 nan 8.270 nan 0.000 0.439 18 L N 0.050 121.169 121.223 -0.173 0.000 1.956 18 L HA -0.161 4.179 4.340 -0.000 0.000 0.216 18 L C 2.201 179.006 176.870 -0.109 0.000 1.073 18 L CA 2.548 57.347 54.840 -0.068 0.000 0.762 18 L CB -1.471 40.626 42.059 0.064 0.000 0.889 18 L HN 0.472 nan 8.230 nan 0.000 0.433 19 A N -0.252 122.541 122.820 -0.044 0.000 2.084 19 A HA -0.239 4.081 4.320 -0.000 0.000 0.221 19 A C 2.159 179.700 177.584 -0.072 0.000 1.161 19 A CA 1.755 53.776 52.037 -0.027 0.000 0.653 19 A CB -0.709 18.284 19.000 -0.010 0.000 0.802 19 A HN 0.581 nan 8.150 nan 0.000 0.457 20 L N -1.135 119.984 121.223 -0.173 0.000 1.988 20 L HA -0.102 4.238 4.340 -0.000 0.000 0.207 20 L C 2.283 179.038 176.870 -0.192 0.000 1.071 20 L CA 1.923 56.636 54.840 -0.211 0.000 0.744 20 L CB -1.153 40.669 42.059 -0.394 0.000 0.893 20 L HN 0.521 nan 8.230 nan 0.000 0.433 21 Y N -0.019 120.110 120.300 -0.285 0.000 2.081 21 Y HA -0.332 4.218 4.550 -0.000 0.000 0.280 21 Y C 2.761 178.408 175.900 -0.423 0.000 1.163 21 Y CA 1.489 59.263 58.100 -0.544 0.000 1.135 21 Y CB -0.418 37.341 38.460 -1.168 0.000 0.970 21 Y HN 0.186 nan 8.280 nan 0.000 0.498 22 R N 0.414 120.833 120.500 -0.135 0.000 2.097 22 R HA -0.223 4.117 4.340 -0.000 0.000 0.236 22 R C 1.857 178.203 176.300 0.076 0.000 1.135 22 R CA 2.037 58.183 56.100 0.076 0.000 0.934 22 R CB -0.724 29.641 30.300 0.109 0.000 0.846 22 R HN 0.539 nan 8.270 nan 0.000 0.431 23 N N 0.217 118.936 118.700 0.032 0.000 2.364 23 N HA -0.173 4.567 4.740 -0.000 0.000 0.183 23 N C 1.804 177.343 175.510 0.048 0.000 1.022 23 N CA 0.715 53.787 53.050 0.037 0.000 0.883 23 N CB 0.051 38.549 38.487 0.018 0.000 0.965 23 N HN 0.406 nan 8.380 nan 0.000 0.438 24 Q N 0.623 120.453 119.800 0.049 0.000 2.089 24 Q HA 0.031 4.371 4.340 -0.000 0.000 0.195 24 Q C 2.355 178.410 176.000 0.091 0.000 0.963 24 Q CA 0.802 56.646 55.803 0.067 0.000 0.834 24 Q CB -0.086 28.693 28.738 0.068 0.000 0.906 24 Q HN 0.317 nan 8.270 nan 0.000 0.452 25 A N 2.370 125.264 122.820 0.124 0.000 1.869 25 A HA -0.298 4.022 4.320 -0.000 0.000 0.218 25 A C 2.003 179.651 177.584 0.106 0.000 1.203 25 A CA 2.099 54.234 52.037 0.163 0.000 0.638 25 A CB -0.616 18.556 19.000 0.287 0.000 0.831 25 A HN 0.253 nan 8.150 nan 0.000 0.450 26 K N -0.307 120.150 120.400 0.095 0.000 2.059 26 K HA -0.179 4.141 4.320 -0.000 0.000 0.212 26 K C 2.388 178.994 176.600 0.009 0.000 1.050 26 K CA 1.785 58.102 56.287 0.050 0.000 0.927 26 K CB -0.393 32.135 32.500 0.047 0.000 0.714 26 K HN 0.451 nan 8.250 nan 0.000 0.447 27 S N 1.430 117.151 115.700 0.035 0.000 2.355 27 S HA -0.088 4.382 4.470 -0.000 0.000 0.222 27 S C 1.892 176.516 174.600 0.039 0.000 1.031 27 S CA 0.799 59.022 58.200 0.039 0.000 0.993 27 S CB -0.257 63.013 63.200 0.118 0.000 0.859 27 S HN 0.245 nan 8.310 nan 0.000 0.453 28 L N 0.978 122.245 121.223 0.074 0.000 1.989 28 L HA -0.110 4.230 4.340 -0.000 0.000 0.211 28 L C 1.017 177.916 176.870 0.049 0.000 1.071 28 L CA 1.275 56.164 54.840 0.082 0.000 0.749 28 L CB -0.275 41.836 42.059 0.087 0.000 0.890 28 L HN 0.276 nan 8.230 nan 0.000 0.431 29 L N -0.182 121.059 121.223 0.029 0.000 2.798 29 L HA -0.025 4.315 4.340 -0.000 0.000 0.254 29 L C 1.313 178.160 176.870 -0.039 0.000 1.176 29 L CA 1.091 55.940 54.840 0.015 0.000 0.991 29 L CB -0.933 41.143 42.059 0.028 0.000 1.225 29 L HN 0.211 nan 8.230 nan 0.000 0.420 30 T N -3.402 111.079 114.554 -0.122 0.000 3.028 30 T HA 0.174 4.524 4.350 -0.000 0.000 0.262 30 T C 1.153 175.620 174.700 -0.389 0.000 0.916 30 T CA -0.010 61.916 62.100 -0.290 0.000 0.873 30 T CB 0.338 68.927 68.868 -0.465 0.000 1.232 30 T HN 0.256 nan 8.240 nan 0.000 0.529 31 H N -0.602 118.493 119.070 0.042 0.000 3.643 31 H HA 0.379 4.935 4.556 -0.000 0.000 0.256 31 H C 1.972 177.325 175.328 0.041 0.000 1.107 31 H CA 0.699 56.769 56.048 0.037 0.000 1.175 31 H CB 0.853 30.635 29.762 0.034 0.000 1.519 31 H HN 0.417 nan 8.280 nan 0.000 0.565 32 G N 1.518 110.401 108.800 0.138 0.000 2.458 32 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.237 32 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.237 32 G C 0.378 175.344 174.900 0.110 0.000 1.113 32 G CA 0.512 45.679 45.100 0.111 0.000 0.655 32 G HN 0.330 nan 8.290 nan 0.000 0.513 33 R N -0.018 120.556 120.500 0.123 0.000 2.494 33 R HA 0.830 5.170 4.340 -0.000 0.000 0.305 33 R C -0.439 175.920 176.300 0.099 0.000 0.959 33 R CA -0.523 55.632 56.100 0.091 0.000 0.864 33 R CB 1.686 32.024 30.300 0.063 0.000 1.159 33 R HN 0.202 nan 8.270 nan 0.000 0.446 34 I N 1.492 122.110 120.570 0.079 0.000 2.656 34 I HA 0.326 4.496 4.170 -0.000 0.000 0.292 34 I C -0.716 175.431 176.117 0.050 0.000 1.144 34 I CA -0.418 60.927 61.300 0.075 0.000 1.038 34 I CB 2.630 40.687 38.000 0.094 0.000 1.244 34 I HN 0.558 nan 8.210 nan 0.000 0.420 35 T N 4.700 119.276 114.554 0.036 0.000 2.779 35 T HA 0.711 5.061 4.350 -0.000 0.000 0.280 35 T C 0.153 174.868 174.700 0.024 0.000 0.987 35 T CA -0.463 61.652 62.100 0.026 0.000 0.966 35 T CB 1.617 70.493 68.868 0.014 0.000 0.933 35 T HN 0.817 nan 8.240 nan 0.000 0.442 36 T N -0.949 113.620 114.554 0.024 0.000 2.654 36 T HA 0.671 5.021 4.350 -0.000 0.000 0.289 36 T C 0.128 174.837 174.700 0.015 0.000 1.062 36 T CA -0.774 61.337 62.100 0.019 0.000 1.041 36 T CB 1.044 69.927 68.868 0.025 0.000 1.417 36 T HN 0.568 nan 8.240 nan 0.000 0.510 37 T N 0.058 114.618 114.554 0.009 0.000 2.919 37 T HA 0.315 4.665 4.350 -0.000 0.000 0.302 37 T C 1.703 176.410 174.700 0.011 0.000 1.031 37 T CA -0.054 62.049 62.100 0.006 0.000 1.127 37 T CB 0.382 69.248 68.868 -0.002 0.000 0.952 37 T HN 0.610 nan 8.240 nan 0.000 0.540 38 V N 4.287 124.206 119.914 0.010 0.000 2.233 38 V HA -0.173 3.947 4.120 -0.000 0.000 0.252 38 V C -0.262 175.841 176.094 0.015 0.000 1.063 38 V CA 2.217 64.524 62.300 0.012 0.000 1.032 38 V CB -2.006 29.822 31.823 0.008 0.000 0.645 38 V HN 0.761 nan 8.190 nan 0.000 0.446 39 P HA -0.174 nan 4.420 nan 0.000 0.213 39 P C 1.777 179.096 177.300 0.030 0.000 1.170 39 P CA 1.610 64.720 63.100 0.017 0.000 0.902 39 P CB -0.115 31.590 31.700 0.008 0.000 0.789 40 K N -0.688 119.730 120.400 0.029 0.000 2.044 40 K HA -0.198 4.122 4.320 -0.000 0.000 0.210 40 K C 2.109 178.747 176.600 0.064 0.000 1.049 40 K CA 1.789 58.107 56.287 0.051 0.000 0.927 40 K CB -0.789 31.727 32.500 0.026 0.000 0.713 40 K HN 0.031 nan 8.250 nan 0.000 0.443 41 A N 1.744 124.590 122.820 0.043 0.000 1.851 41 A HA -0.236 4.084 4.320 -0.000 0.000 0.216 41 A C 1.901 179.506 177.584 0.035 0.000 1.195 41 A CA 1.820 53.882 52.037 0.041 0.000 0.622 41 A CB -0.476 18.544 19.000 0.033 0.000 0.831 41 A HN 0.232 nan 8.150 nan 0.000 0.444 42 K N -0.928 119.489 120.400 0.027 0.000 2.173 42 K HA -0.238 4.082 4.320 -0.000 0.000 0.207 42 K C 2.049 178.656 176.600 0.010 0.000 1.046 42 K CA 1.798 58.096 56.287 0.018 0.000 0.929 42 K CB -0.091 32.418 32.500 0.015 0.000 0.720 42 K HN 0.557 nan 8.250 nan 0.000 0.453 43 E N 0.901 121.112 120.200 0.018 0.000 2.076 43 E HA -0.076 4.274 4.350 -0.000 0.000 0.190 43 E C 1.788 178.337 176.600 -0.084 0.000 0.979 43 E CA 0.315 56.702 56.400 -0.020 0.000 0.807 43 E CB -0.120 29.616 29.700 0.060 0.000 0.761 43 E HN 0.058 nan 8.360 nan 0.000 0.454 44 L N 1.181 122.394 121.223 -0.017 0.000 2.021 44 L HA -0.296 4.044 4.340 -0.000 0.000 0.215 44 L C 1.835 178.728 176.870 0.038 0.000 1.074 44 L CA 1.927 56.769 54.840 0.003 0.000 0.760 44 L CB -0.716 41.381 42.059 0.064 0.000 0.889 44 L HN 0.197 nan 8.230 nan 0.000 0.433 45 R N -0.581 119.938 120.500 0.031 0.000 2.326 45 R HA -0.254 4.086 4.340 -0.000 0.000 0.216 45 R C 2.116 178.443 176.300 0.045 0.000 1.064 45 R CA 1.790 57.913 56.100 0.038 0.000 0.827 45 R CB -1.523 28.789 30.300 0.019 0.000 0.809 45 R HN 0.530 nan 8.270 nan 0.000 0.430 46 G N 0.792 109.602 108.800 0.015 0.000 2.740 46 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.224 46 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.224 46 G C 1.306 176.223 174.900 0.029 0.000 1.156 46 G CA 1.524 46.629 45.100 0.008 0.000 0.766 46 G HN 0.358 nan 8.290 nan 0.000 0.623 47 F N 0.724 120.592 119.950 -0.137 0.000 2.046 47 F HA -0.092 4.435 4.527 -0.000 0.000 0.297 47 F C 2.783 178.568 175.800 -0.026 0.000 1.123 47 F CA 2.099 60.023 58.000 -0.127 0.000 1.199 47 F CB -0.657 38.193 39.000 -0.250 0.000 0.972 47 F HN 0.046 nan 8.300 nan 0.000 0.474 48 V N 0.190 120.229 119.914 0.208 0.000 2.490 48 V HA -0.286 3.834 4.120 -0.000 0.000 0.250 48 V C 1.707 177.796 176.094 -0.010 0.000 1.061 48 V CA 2.564 64.930 62.300 0.110 0.000 1.064 48 V CB -0.584 31.315 31.823 0.127 0.000 0.670 48 V HN 0.370 nan 8.190 nan 0.000 0.461 49 D N -0.583 119.828 120.400 0.018 0.000 2.075 49 D HA -0.196 4.444 4.640 -0.000 0.000 0.196 49 D C 1.998 178.276 176.300 -0.037 0.000 0.985 49 D CA 1.875 55.896 54.000 0.034 0.000 0.834 49 D CB -0.519 40.365 40.800 0.139 0.000 0.987 49 D HN 0.732 nan 8.370 nan 0.000 0.452 50 H N -0.690 118.302 119.070 -0.130 0.000 2.523 50 H HA -0.134 4.422 4.556 -0.000 0.000 0.296 50 H C 1.510 176.723 175.328 -0.192 0.000 1.106 50 H CA 1.022 56.962 56.048 -0.180 0.000 1.230 50 H CB -0.049 29.570 29.762 -0.238 0.000 1.359 50 H HN 0.037 nan 8.280 nan 0.000 0.552 51 L N -0.634 120.465 121.223 -0.207 0.000 2.253 51 L HA -0.029 4.311 4.340 -0.000 0.000 0.205 51 L C 2.060 178.759 176.870 -0.286 0.000 1.078 51 L CA 0.486 55.189 54.840 -0.227 0.000 0.805 51 L CB -0.352 41.617 42.059 -0.150 0.000 0.963 51 L HN 0.321 nan 8.230 nan 0.000 0.459 52 I N -0.406 119.969 120.570 -0.325 0.000 2.072 52 I HA -0.342 3.828 4.170 -0.000 0.000 0.235 52 I C 2.573 178.359 176.117 -0.551 0.000 1.058 52 I CA 1.679 62.680 61.300 -0.499 0.000 1.320 52 I CB -1.333 36.187 38.000 -0.799 0.000 1.047 52 I HN 0.438 nan 8.210 nan 0.000 0.397 53 H N 1.043 119.716 119.070 -0.661 0.000 2.431 53 H HA -0.221 4.335 4.556 -0.000 0.000 0.297 53 H C 2.192 177.301 175.328 -0.366 0.000 1.115 53 H CA 1.804 57.592 56.048 -0.433 0.000 1.277 53 H CB -0.198 29.460 29.762 -0.173 0.000 1.372 53 H HN 0.173 nan 8.280 nan 0.000 0.516 54 L N 0.759 121.848 121.223 -0.223 0.000 2.056 54 L HA -0.030 4.310 4.340 -0.000 0.000 0.207 54 L C 2.858 179.488 176.870 -0.400 0.000 1.078 54 L CA 1.708 56.396 54.840 -0.254 0.000 0.749 54 L CB -0.836 41.037 42.059 -0.310 0.000 0.901 54 L HN 0.334 nan 8.230 nan 0.000 0.433 55 A N -1.178 121.263 122.820 -0.631 0.000 2.015 55 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 55 A C 2.272 179.414 177.584 -0.736 0.000 1.163 55 A CA 1.435 52.744 52.037 -1.214 0.000 0.646 55 A CB -0.400 17.852 19.000 -1.247 0.000 0.806 55 A HN 0.408 nan 8.150 nan 0.000 0.448 56 K N -0.043 120.058 120.400 -0.498 0.000 2.001 56 K HA -0.198 4.122 4.320 -0.000 0.000 0.214 56 K C 1.627 178.068 176.600 -0.265 0.000 1.050 56 K CA 1.784 57.862 56.287 -0.349 0.000 0.934 56 K CB -0.224 32.046 32.500 -0.383 0.000 0.718 56 K HN 0.668 nan 8.250 nan 0.000 0.443 57 R N 0.964 121.304 120.500 -0.267 0.000 4.054 57 R HA 0.065 4.405 4.340 -0.000 0.000 0.227 57 R C 0.653 176.924 176.300 -0.049 0.000 1.902 57 R CA 0.338 56.356 56.100 -0.136 0.000 1.590 57 R CB -0.662 29.573 30.300 -0.108 0.000 1.245 57 R HN 0.085 nan 8.270 nan 0.000 0.647 58 G N 2.018 110.783 108.800 -0.059 0.000 3.614 58 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.195 58 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.195 58 G C -0.029 175.041 174.900 0.283 0.000 1.175 58 G CA 0.706 45.921 45.100 0.191 0.000 1.026 58 G HN 0.841 nan 8.290 nan 0.000 0.595 59 D N -0.732 119.780 120.400 0.186 0.000 2.080 59 D HA 0.162 4.802 4.640 -0.000 0.000 0.267 59 D C 1.640 178.023 176.300 0.139 0.000 1.165 59 D CA -0.290 53.791 54.000 0.134 0.000 0.982 59 D CB -0.026 40.835 40.800 0.101 0.000 1.172 59 D HN -0.000 nan 8.370 nan 0.000 0.503 60 L N -1.961 119.324 121.223 0.102 0.000 2.262 60 L HA 0.080 4.420 4.340 -0.000 0.000 0.197 60 L C 2.308 179.252 176.870 0.124 0.000 1.073 60 L CA 1.130 56.009 54.840 0.065 0.000 0.800 60 L CB -1.057 41.027 42.059 0.042 0.000 0.987 60 L HN 0.558 nan 8.230 nan 0.000 0.470 61 H N -0.481 118.609 119.070 0.034 0.000 2.400 61 H HA -0.256 4.300 4.556 -0.000 0.000 0.295 61 H C 1.844 177.212 175.328 0.067 0.000 1.118 61 H CA 1.371 57.442 56.048 0.039 0.000 1.256 61 H CB 0.405 30.189 29.762 0.036 0.000 1.365 61 H HN 0.519 nan 8.280 nan 0.000 0.502 62 A N 0.966 123.891 122.820 0.175 0.000 1.841 62 A HA -0.167 4.153 4.320 -0.000 0.000 0.214 62 A C 2.464 180.220 177.584 0.287 0.000 1.195 62 A CA 1.369 53.519 52.037 0.188 0.000 0.611 62 A CB -0.662 18.497 19.000 0.266 0.000 0.835 62 A HN 0.375 nan 8.150 nan 0.000 0.443 63 R N -0.608 120.009 120.500 0.195 0.000 2.117 63 R HA -0.117 4.223 4.340 -0.000 0.000 0.243 63 R C 2.314 178.571 176.300 -0.073 0.000 1.143 63 R CA 1.655 57.624 56.100 -0.218 0.000 0.968 63 R CB -0.198 29.794 30.300 -0.513 0.000 0.863 63 R HN 0.488 nan 8.270 nan 0.000 0.444 64 R N -0.393 120.090 120.500 -0.028 0.000 2.235 64 R HA -0.064 4.276 4.340 -0.000 0.000 0.213 64 R C 1.613 177.892 176.300 -0.035 0.000 1.059 64 R CA 0.444 56.529 56.100 -0.025 0.000 0.997 64 R CB 0.071 30.374 30.300 0.005 0.000 0.884 64 R HN 0.128 nan 8.270 nan 0.000 0.462 65 L N -0.679 120.518 121.223 -0.043 0.000 2.189 65 L HA -0.003 4.337 4.340 -0.000 0.000 0.199 65 L C 1.927 178.800 176.870 0.004 0.000 1.074 65 L CA 1.159 55.963 54.840 -0.060 0.000 0.783 65 L CB -0.322 41.659 42.059 -0.131 0.000 0.955 65 L HN -0.158 nan 8.230 nan 0.000 0.460 66 V N -0.080 119.869 119.914 0.058 0.000 3.186 66 V HA -0.173 3.947 4.120 -0.000 0.000 0.270 66 V C 2.036 178.178 176.094 0.079 0.000 1.149 66 V CA 0.806 63.156 62.300 0.084 0.000 1.160 66 V CB -0.450 31.494 31.823 0.202 0.000 0.758 66 V HN 0.267 nan 8.190 nan 0.000 0.516 67 L N -0.631 120.620 121.223 0.047 0.000 2.592 67 L HA 0.179 4.519 4.340 -0.000 0.000 0.227 67 L C 2.260 179.150 176.870 0.032 0.000 1.127 67 L CA 1.173 56.029 54.840 0.026 0.000 0.884 67 L CB -0.431 41.622 42.059 -0.011 0.000 1.065 67 L HN 0.140 nan 8.230 nan 0.000 0.457 68 R N -0.860 119.662 120.500 0.036 0.000 2.080 68 R HA -0.006 4.334 4.340 -0.000 0.000 0.222 68 R C 1.258 177.606 176.300 0.079 0.000 1.107 68 R CA 1.295 57.422 56.100 0.045 0.000 0.980 68 R CB -0.091 30.230 30.300 0.034 0.000 0.879 68 R HN 0.337 nan 8.270 nan 0.000 0.439 69 D N 0.598 121.059 120.400 0.103 0.000 2.214 69 D HA 0.050 4.690 4.640 -0.000 0.000 0.217 69 D C 1.322 177.721 176.300 0.165 0.000 0.973 69 D CA 0.626 54.736 54.000 0.184 0.000 0.880 69 D CB -0.198 40.751 40.800 0.249 0.000 1.031 69 D HN -0.035 nan 8.370 nan 0.000 0.468 70 L N -0.072 121.232 121.223 0.135 0.000 2.416 70 L HA 0.097 4.437 4.340 -0.000 0.000 0.212 70 L C 1.190 178.106 176.870 0.076 0.000 1.200 70 L CA 0.238 55.143 54.840 0.109 0.000 0.841 70 L CB 0.176 42.292 42.059 0.095 0.000 1.299 70 L HN -0.040 nan 8.230 nan 0.000 0.538 71 Q N -1.343 118.489 119.800 0.054 0.000 1.891 71 Q HA 0.066 4.406 4.340 -0.000 0.000 0.206 71 Q C -0.688 175.324 176.000 0.021 0.000 0.710 71 Q CA -0.093 55.732 55.803 0.037 0.000 0.840 71 Q CB 0.569 29.329 28.738 0.037 0.000 1.211 71 Q HN 0.511 nan 8.270 nan 0.000 0.424 72 D N 0.697 121.110 120.400 0.022 0.000 2.374 72 D HA 0.094 4.734 4.640 -0.000 0.000 0.240 72 D C 1.126 177.428 176.300 0.003 0.000 1.229 72 D CA 0.085 54.092 54.000 0.011 0.000 0.895 72 D CB 1.260 42.067 40.800 0.011 0.000 1.046 72 D HN 0.053 nan 8.370 nan 0.000 0.498 73 V N 4.636 124.543 119.914 -0.010 0.000 2.250 73 V HA -0.321 3.799 4.120 -0.000 0.000 0.250 73 V C 2.446 178.525 176.094 -0.025 0.000 1.060 73 V CA 1.966 64.248 62.300 -0.030 0.000 1.030 73 V CB -0.549 31.252 31.823 -0.036 0.000 0.643 73 V HN 0.504 nan 8.190 nan 0.000 0.445 74 K N 0.110 120.501 120.400 -0.014 0.000 2.059 74 K HA -0.207 4.113 4.320 -0.000 0.000 0.212 74 K C 2.057 178.658 176.600 0.002 0.000 1.050 74 K CA 1.827 58.109 56.287 -0.008 0.000 0.927 74 K CB -0.699 31.799 32.500 -0.004 0.000 0.714 74 K HN 0.371 nan 8.250 nan 0.000 0.447 75 L N 0.175 121.402 121.223 0.007 0.000 2.093 75 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 75 L C 2.116 179.013 176.870 0.045 0.000 1.085 75 L CA 1.365 56.217 54.840 0.019 0.000 0.755 75 L CB -0.585 41.483 42.059 0.014 0.000 0.904 75 L HN 0.170 nan 8.230 nan 0.000 0.435 76 V N 0.475 120.414 119.914 0.042 0.000 2.594 76 V HA -0.255 3.865 4.120 -0.000 0.000 0.253 76 V C 2.763 178.922 176.094 0.108 0.000 1.069 76 V CA 1.480 63.830 62.300 0.083 0.000 1.082 76 V CB -0.351 31.473 31.823 0.001 0.000 0.680 76 V HN 0.477 nan 8.190 nan 0.000 0.469 77 R N -0.203 120.314 120.500 0.028 0.000 2.062 77 R HA -0.154 4.186 4.340 -0.000 0.000 0.229 77 R C 2.411 178.769 176.300 0.098 0.000 1.128 77 R CA 1.594 57.714 56.100 0.033 0.000 0.960 77 R CB -0.424 29.871 30.300 -0.008 0.000 0.855 77 R HN 0.428 nan 8.270 nan 0.000 0.432 78 K N 1.067 121.508 120.400 0.069 0.000 2.228 78 K HA -0.157 4.163 4.320 -0.000 0.000 0.205 78 K C 1.976 178.627 176.600 0.086 0.000 1.045 78 K CA 1.024 57.348 56.287 0.061 0.000 0.931 78 K CB -0.008 32.515 32.500 0.038 0.000 0.727 78 K HN 0.151 nan 8.250 nan 0.000 0.458 79 L N -0.245 121.062 121.223 0.140 0.000 2.013 79 L HA -0.091 4.249 4.340 -0.000 0.000 0.204 79 L C 1.896 178.837 176.870 0.118 0.000 1.081 79 L CA 1.325 56.242 54.840 0.129 0.000 0.751 79 L CB -0.383 41.786 42.059 0.183 0.000 0.901 79 L HN 0.159 nan 8.230 nan 0.000 0.440 80 F N 0.678 120.613 119.950 -0.026 0.000 2.373 80 F HA -0.208 4.319 4.527 0.000 0.000 0.300 80 F C 2.049 177.837 175.800 -0.021 0.000 1.080 80 F CA 0.987 58.970 58.000 -0.029 0.000 1.417 80 F CB -0.398 38.586 39.000 -0.028 0.000 1.070 80 F HN 0.295 nan 8.300 nan 0.000 0.546 81 D N -1.349 119.144 120.400 0.155 0.000 2.470 81 D HA 0.026 4.666 4.640 -0.000 0.000 0.238 81 D C 1.636 177.959 176.300 0.039 0.000 1.054 81 D CA 0.557 54.605 54.000 0.081 0.000 0.896 81 D CB -0.120 40.720 40.800 0.067 0.000 1.118 81 D HN 0.185 nan 8.370 nan 0.000 0.497 82 E N -0.230 119.992 120.200 0.038 0.000 2.434 82 E HA 0.161 4.511 4.350 -0.000 0.000 0.207 82 E C 1.761 178.367 176.600 0.010 0.000 0.929 82 E CA 0.077 56.487 56.400 0.016 0.000 1.001 82 E CB 0.803 30.514 29.700 0.019 0.000 1.016 82 E HN 0.102 nan 8.360 nan 0.000 0.502 83 I N 0.250 120.838 120.570 0.030 0.000 2.681 83 I HA 0.162 4.332 4.170 -0.000 0.000 0.247 83 I C 2.226 178.402 176.117 0.099 0.000 1.091 83 I CA 0.910 62.254 61.300 0.073 0.000 1.442 83 I CB -1.458 36.587 38.000 0.075 0.000 1.219 83 I HN 0.031 nan 8.210 nan 0.000 0.451 84 A N 2.277 125.092 122.820 -0.008 0.000 1.884 84 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 84 A C 0.108 177.700 177.584 0.013 0.000 1.197 84 A CA 2.184 54.187 52.037 -0.056 0.000 0.637 84 A CB -2.190 16.684 19.000 -0.209 0.000 0.827 84 A HN 0.256 nan 8.150 nan 0.000 0.450 85 P HA -0.238 nan 4.420 nan 0.000 0.206 85 P C 1.319 178.565 177.300 -0.090 0.000 1.142 85 P CA 1.750 64.826 63.100 -0.041 0.000 0.946 85 P CB -0.301 31.376 31.700 -0.039 0.000 0.777 86 R N -2.030 118.361 120.500 -0.182 0.000 2.292 86 R HA -0.266 4.074 4.340 -0.000 0.000 0.268 86 R C 2.261 178.259 176.300 -0.504 0.000 1.150 86 R CA 2.067 57.944 56.100 -0.371 0.000 0.993 86 R CB -1.260 28.723 30.300 -0.527 0.000 0.901 86 R HN 0.381 nan 8.270 nan 0.000 0.470 87 Y N -1.559 118.758 120.300 0.028 0.000 2.254 87 Y HA 0.059 4.609 4.550 -0.000 0.000 0.274 87 Y C 2.108 178.039 175.900 0.053 0.000 1.093 87 Y CA 0.084 58.239 58.100 0.091 0.000 1.105 87 Y CB -0.411 38.164 38.460 0.193 0.000 1.041 87 Y HN -0.124 nan 8.280 nan 0.000 0.489 88 R N 0.182 120.787 120.500 0.175 0.000 3.928 88 R HA -0.310 4.030 4.340 -0.000 0.000 0.319 88 R C 0.697 177.040 176.300 0.072 0.000 0.783 88 R CA 2.497 58.637 56.100 0.067 0.000 1.798 88 R CB -1.783 28.524 30.300 0.013 0.000 2.049 88 R HN 0.562 nan 8.270 nan 0.000 0.509 89 D N -0.545 119.912 120.400 0.095 0.000 2.566 89 D HA 0.002 4.642 4.640 -0.000 0.000 0.253 89 D C 0.665 177.024 176.300 0.099 0.000 0.992 89 D CA -0.324 53.719 54.000 0.071 0.000 0.940 89 D CB -0.017 40.809 40.800 0.044 0.000 1.095 89 D HN 0.170 nan 8.370 nan 0.000 0.480 90 R N 2.051 122.638 120.500 0.146 0.000 2.481 90 R HA -0.089 4.251 4.340 -0.000 0.000 0.291 90 R C -0.337 176.006 176.300 0.072 0.000 0.934 90 R CA 0.668 56.834 56.100 0.110 0.000 1.116 90 R CB 0.151 30.580 30.300 0.215 0.000 0.895 90 R HN 0.160 nan 8.270 nan 0.000 0.410 91 Q N 3.310 123.091 119.800 -0.032 0.000 2.636 91 Q HA 0.322 4.662 4.340 -0.000 0.000 0.233 91 Q C -0.027 175.866 176.000 -0.178 0.000 1.143 91 Q CA -0.016 55.774 55.803 -0.021 0.000 0.969 91 Q CB 1.636 30.384 28.738 0.017 0.000 1.185 91 Q HN 0.978 nan 8.270 nan 0.000 0.546 92 G N 0.020 108.513 108.800 -0.512 0.000 2.612 92 G HA2 0.111 4.071 3.960 -0.000 0.000 0.686 92 G HA3 0.111 4.071 3.960 -0.000 0.000 0.686 92 G C 0.199 174.553 174.900 -0.911 0.000 1.274 92 G CA -0.385 44.329 45.100 -0.644 0.000 0.849 92 G HN 0.953 nan 8.290 nan 0.000 0.595 93 G N -1.034 107.432 108.800 -0.558 0.000 2.372 93 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.290 93 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.290 93 G C 0.485 175.159 174.900 -0.378 0.000 0.965 93 G CA 1.423 46.319 45.100 -0.339 0.000 1.263 93 G HN 1.843 nan 8.290 nan 0.000 0.498 94 Y N -0.797 119.391 120.300 -0.188 0.000 2.457 94 Y HA 0.409 4.959 4.550 0.000 0.000 0.263 94 Y C 1.754 177.536 175.900 -0.196 0.000 1.164 94 Y CA 0.232 58.115 58.100 -0.361 0.000 1.274 94 Y CB 0.423 38.319 38.460 -0.940 0.000 1.097 94 Y HN 0.319 nan 8.280 nan 0.000 0.523 95 T N 1.926 116.504 114.554 0.040 0.000 2.792 95 T HA 0.466 4.816 4.350 -0.000 0.000 0.280 95 T C -0.756 173.965 174.700 0.036 0.000 0.990 95 T CA -0.683 61.446 62.100 0.048 0.000 0.960 95 T CB 0.742 69.641 68.868 0.051 0.000 0.939 95 T HN 0.168 nan 8.240 nan 0.000 0.439 96 R N 3.240 123.769 120.500 0.049 0.000 2.589 96 R HA 0.781 5.121 4.340 -0.000 0.000 0.293 96 R C -1.665 174.658 176.300 0.038 0.000 0.963 96 R CA -0.716 55.408 56.100 0.039 0.000 0.905 96 R CB 1.825 32.153 30.300 0.047 0.000 1.144 96 R HN 0.454 nan 8.270 nan 0.000 0.459 97 V N 6.338 126.269 119.914 0.028 0.000 2.569 97 V HA 0.492 4.612 4.120 -0.000 0.000 0.301 97 V C -1.542 174.565 176.094 0.021 0.000 1.044 97 V CA -0.591 61.725 62.300 0.027 0.000 0.874 97 V CB 1.723 33.561 31.823 0.025 0.000 1.002 97 V HN 0.680 nan 8.190 nan 0.000 0.424 98 L N 6.108 127.344 121.223 0.022 0.000 2.362 98 L HA 0.635 4.975 4.340 -0.000 0.000 0.271 98 L C -0.128 176.751 176.870 0.015 0.000 1.002 98 L CA -0.877 53.974 54.840 0.017 0.000 0.818 98 L CB 2.350 44.420 42.059 0.018 0.000 1.298 98 L HN 0.524 nan 8.230 nan 0.000 0.420 99 K N 2.015 122.422 120.400 0.012 0.000 2.185 99 K HA 0.518 4.838 4.320 -0.000 0.000 0.271 99 K C -0.905 175.701 176.600 0.009 0.000 1.013 99 K CA -0.644 55.649 56.287 0.010 0.000 0.943 99 K CB 1.002 33.506 32.500 0.008 0.000 0.998 99 K HN 0.168 nan 8.250 nan 0.000 0.468 100 L N 1.038 122.266 121.223 0.008 0.000 2.347 100 L HA 0.554 4.894 4.340 -0.000 0.000 0.268 100 L C -0.066 176.807 176.870 0.005 0.000 1.019 100 L CA -0.548 54.296 54.840 0.007 0.000 0.806 100 L CB 1.093 43.156 42.059 0.007 0.000 1.339 100 L HN 0.747 nan 8.230 nan 0.000 0.463 101 A N -0.388 122.435 122.820 0.004 0.000 2.325 101 A HA 0.719 5.039 4.320 -0.000 0.000 0.333 101 A C -0.903 176.682 177.584 0.002 0.000 1.155 101 A CA -0.293 51.745 52.037 0.003 0.000 0.814 101 A CB 0.388 19.390 19.000 0.003 0.000 1.206 101 A HN 0.739 nan 8.150 nan 0.000 0.482 102 E N -0.090 120.110 120.200 0.001 0.000 7.553 102 E HA -0.143 4.207 4.350 -0.000 0.000 0.436 102 E C -0.474 176.126 176.600 0.000 0.000 0.418 102 E CA 0.433 56.834 56.400 0.000 0.000 0.779 102 E CB -0.202 29.498 29.700 0.000 0.000 0.959 102 E HN 0.824 nan 8.360 nan 0.000 0.263 103 R N 1.949 122.448 120.500 -0.001 0.000 2.583 103 R HA 0.578 4.918 4.340 -0.000 0.000 0.212 103 R C 0.051 176.350 176.300 -0.002 0.000 1.350 103 R CA -0.638 55.462 56.100 -0.001 0.000 0.985 103 R CB 0.362 30.661 30.300 -0.002 0.000 2.068 103 R HN 0.364 nan 8.270 nan 0.000 0.516 104 R N 0.587 121.086 120.500 -0.003 0.000 2.312 104 R HA 0.319 4.659 4.340 -0.000 0.000 0.311 104 R C -0.427 175.871 176.300 -0.003 0.000 1.004 104 R CA -0.552 55.546 56.100 -0.003 0.000 0.902 104 R CB 1.193 31.491 30.300 -0.004 0.000 1.073 104 R HN 0.238 nan 8.270 nan 0.000 0.457 105 R N 1.950 122.448 120.500 -0.003 0.000 4.154 105 R HA 0.117 4.457 4.340 -0.000 0.000 0.186 105 R C 0.609 176.907 176.300 -0.004 0.000 1.750 105 R CA 0.136 56.234 56.100 -0.003 0.000 1.431 105 R CB 0.203 30.502 30.300 -0.003 0.000 1.383 105 R HN 1.001 nan 8.270 nan 0.000 0.788 106 G N 0.454 109.252 108.800 -0.004 0.000 3.755 106 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.180 106 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.180 106 G C 0.235 175.131 174.900 -0.006 0.000 1.374 106 G CA -0.009 45.088 45.100 -0.005 0.000 0.860 106 G HN 0.504 nan 8.290 nan 0.000 0.743 107 D N -0.881 119.516 120.400 -0.006 0.000 2.530 107 D HA 0.210 4.850 4.640 -0.000 0.000 0.290 107 D C 1.369 177.664 176.300 -0.007 0.000 1.398 107 D CA 0.714 54.710 54.000 -0.007 0.000 0.848 107 D CB -0.589 40.206 40.800 -0.009 0.000 1.279 107 D HN 1.130 nan 8.370 nan 0.000 0.483 108 G N 0.757 109.554 108.800 -0.006 0.000 2.321 108 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.287 108 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.287 108 G C 0.559 175.456 174.900 -0.005 0.000 1.018 108 G CA 0.306 45.403 45.100 -0.005 0.000 0.855 108 G HN 0.966 nan 8.290 nan 0.000 0.507 109 A N 0.972 123.789 122.820 -0.006 0.000 2.409 109 A HA 0.665 4.985 4.320 -0.000 0.000 0.267 109 A C -0.950 176.632 177.584 -0.003 0.000 1.127 109 A CA -0.949 51.084 52.037 -0.006 0.000 0.795 109 A CB 0.644 19.639 19.000 -0.008 0.000 1.061 109 A HN 0.324 nan 8.150 nan 0.000 0.502 110 P HA 0.246 nan 4.420 nan 0.000 0.271 110 P C -0.677 176.624 177.300 0.002 0.000 1.216 110 P CA 0.220 63.319 63.100 -0.000 0.000 0.771 110 P CB 0.847 32.547 31.700 0.000 0.000 0.864 111 L N 2.188 123.413 121.223 0.003 0.000 2.332 111 L HA 0.855 5.195 4.340 -0.000 0.000 0.269 111 L C 0.383 177.258 176.870 0.008 0.000 1.016 111 L CA -0.888 53.955 54.840 0.005 0.000 0.809 111 L CB 1.797 43.858 42.059 0.005 0.000 1.280 111 L HN 0.485 nan 8.230 nan 0.000 0.447 112 A N 1.509 124.336 122.820 0.012 0.000 2.605 112 A HA 0.688 5.008 4.320 -0.000 0.000 0.294 112 A C -1.468 176.128 177.584 0.020 0.000 1.062 112 A CA -0.547 51.498 52.037 0.015 0.000 0.682 112 A CB 1.710 20.720 19.000 0.016 0.000 1.278 112 A HN 0.667 nan 8.150 nan 0.000 0.410 113 L N -0.540 120.696 121.223 0.023 0.000 2.322 113 L HA 1.017 5.357 4.340 -0.000 0.000 0.269 113 L C -1.376 175.515 176.870 0.036 0.000 1.012 113 L CA -1.048 53.809 54.840 0.029 0.000 0.815 113 L CB 1.920 43.995 42.059 0.027 0.000 1.295 113 L HN 0.437 nan 8.230 nan 0.000 0.438 114 V N 1.602 121.543 119.914 0.045 0.000 2.577 114 V HA 0.528 4.648 4.120 -0.000 0.000 0.303 114 V C -0.496 175.635 176.094 0.063 0.000 1.042 114 V CA -0.265 62.066 62.300 0.052 0.000 0.872 114 V CB 1.930 33.786 31.823 0.056 0.000 0.998 114 V HN 0.979 nan 8.190 nan 0.000 0.423 115 E N 4.020 124.259 120.200 0.065 0.000 2.423 115 E HA 0.600 4.950 4.350 -0.000 0.000 0.269 115 E C -1.419 175.237 176.600 0.093 0.000 0.948 115 E CA -1.068 55.379 56.400 0.078 0.000 0.802 115 E CB 2.770 32.514 29.700 0.072 0.000 1.339 115 E HN 0.433 nan 8.360 nan 0.000 0.445 116 L N 2.011 123.306 121.223 0.120 0.000 2.270 116 L HA 0.222 4.562 4.340 -0.000 0.000 0.286 116 L C -0.476 176.535 176.870 0.235 0.000 1.059 116 L CA -0.785 54.158 54.840 0.171 0.000 0.839 116 L CB 0.836 43.019 42.059 0.208 0.000 1.221 116 L HN 0.312 nan 8.230 nan 0.000 0.431 117 V N 3.269 123.307 119.914 0.207 0.000 3.050 117 V HA -0.227 3.893 4.120 -0.000 0.000 0.283 117 V C 0.317 176.560 176.094 0.249 0.000 1.384 117 V CA 1.189 63.617 62.300 0.213 0.000 1.419 117 V CB -0.456 31.492 31.823 0.207 0.000 0.820 117 V HN 0.814 nan 8.190 nan 0.000 0.463 118 E N 0.000 120.279 120.200 0.132 0.000 2.725 118 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 118 E CA 0.000 56.444 56.400 0.074 0.000 0.976 118 E CB 0.000 29.731 29.700 0.052 0.000 0.812 118 E HN 0.000 nan 8.360 nan 0.000 0.440