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 2xux_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 0.000 176.022 176.300 -0.463 0.000 0.893 2 R CA 0.000 55.911 56.100 -0.315 0.000 0.921 2 R CB 0.000 30.214 30.300 -0.143 0.000 0.687 3 H N 3.195 122.265 119.070 0.000 0.000 2.731 3 H HA 0.505 5.060 4.556 -0.000 0.000 0.368 3 H C 0.543 175.871 175.328 0.001 0.000 1.168 3 H CA -0.696 55.352 56.048 0.000 0.000 1.181 3 H CB 2.101 31.864 29.762 0.001 0.000 1.743 3 H HN 0.529 nan 8.280 nan 0.000 0.547 4 L N 0.747 122.060 121.223 0.149 0.000 3.573 4 L HA -0.212 4.128 4.340 -0.000 0.000 0.429 4 L C 0.826 177.726 176.870 0.049 0.000 0.772 4 L CA 0.583 55.467 54.840 0.073 0.000 2.328 4 L CB -0.889 41.204 42.059 0.056 0.000 1.306 4 L HN 0.497 nan 8.230 nan 0.000 0.574 5 K N 1.153 121.583 120.400 0.050 0.000 2.442 5 K HA 0.070 4.390 4.320 -0.000 0.000 0.198 5 K C 1.328 177.943 176.600 0.025 0.000 1.044 5 K CA 1.048 57.351 56.287 0.026 0.000 0.948 5 K CB -0.170 32.340 32.500 0.017 0.000 0.762 5 K HN 0.821 nan 8.250 nan 0.000 0.472 6 S N -1.949 113.771 115.700 0.034 0.000 2.776 6 S HA 0.816 5.286 4.470 -0.000 0.000 0.306 6 S C 0.438 175.049 174.600 0.018 0.000 1.114 6 S CA -0.508 57.706 58.200 0.023 0.000 0.973 6 S CB 1.937 65.151 63.200 0.023 0.000 1.250 6 S HN 0.121 nan 8.310 nan 0.000 0.549 7 G N -1.280 107.526 108.800 0.010 0.000 2.798 7 G HA2 0.668 4.628 3.960 -0.000 0.000 0.286 7 G HA3 0.668 4.628 3.960 -0.000 0.000 0.286 7 G C -1.603 173.297 174.900 -0.000 0.000 1.389 7 G CA -1.045 44.058 45.100 0.005 0.000 0.894 7 G HN 0.755 nan 8.290 nan 0.000 0.488 8 R N -0.560 119.940 120.500 -0.000 0.000 2.024 8 R HA -0.064 4.276 4.340 -0.000 0.000 0.365 8 R C 0.073 176.378 176.300 0.008 0.000 1.021 8 R CA -0.014 56.086 56.100 -0.001 0.000 0.550 8 R CB -2.019 28.276 30.300 -0.009 0.000 1.941 8 R HN 1.114 nan 8.270 nan 0.000 0.450 9 K N 2.158 122.567 120.400 0.015 0.000 2.436 9 K HA 0.494 4.813 4.320 -0.000 0.000 0.275 9 K C -0.242 176.378 176.600 0.033 0.000 0.999 9 K CA -0.014 56.285 56.287 0.020 0.000 0.980 9 K CB 0.923 33.436 32.500 0.021 0.000 0.919 9 K HN 0.359 nan 8.250 nan 0.000 0.484 10 L N 1.316 122.550 121.223 0.017 0.000 2.643 10 L HA 0.350 4.690 4.340 -0.000 0.000 0.257 10 L C -0.939 175.928 176.870 -0.005 0.000 0.922 10 L CA -0.983 53.861 54.840 0.006 0.000 0.909 10 L CB 1.827 43.874 42.059 -0.020 0.000 1.424 10 L HN 0.809 nan 8.230 nan 0.000 0.422 11 N N 1.488 120.181 118.700 -0.011 0.000 2.890 11 N HA 0.664 5.404 4.740 -0.000 0.000 0.317 11 N C -0.108 175.393 175.510 -0.016 0.000 1.355 11 N CA -0.259 52.790 53.050 -0.002 0.000 0.803 11 N CB 2.258 40.751 38.487 0.010 0.000 1.465 11 N HN 0.747 nan 8.380 nan 0.000 0.591 12 R N -1.568 118.951 120.500 0.032 0.000 4.014 12 R HA -0.288 4.052 4.340 -0.000 0.000 0.367 12 R C -0.972 175.395 176.300 0.111 0.000 0.241 12 R CA 1.547 57.697 56.100 0.083 0.000 1.193 12 R CB -1.417 28.863 30.300 -0.033 0.000 1.065 12 R HN 0.975 nan 8.270 nan 0.000 0.531 13 H N -1.555 117.548 119.070 0.054 0.000 3.046 13 H HA 0.452 5.008 4.556 -0.000 0.000 0.363 13 H C 0.417 175.735 175.328 -0.017 0.000 1.203 13 H CA 0.228 56.281 56.048 0.008 0.000 1.169 13 H CB 1.678 31.451 29.762 0.019 0.000 1.851 13 H HN 0.711 nan 8.280 nan 0.000 0.546 14 S N 1.749 117.552 115.700 0.172 0.000 2.052 14 S HA -0.406 4.064 4.470 -0.000 0.000 0.516 14 S C 2.122 176.707 174.600 -0.026 0.000 0.943 14 S CA 4.245 62.490 58.200 0.075 0.000 3.205 14 S CB -1.521 61.762 63.200 0.139 0.000 2.252 14 S HN 1.347 nan 8.310 nan 0.000 0.554 15 S N -0.063 115.667 115.700 0.049 0.000 2.387 15 S HA -0.109 4.361 4.470 -0.000 0.000 0.226 15 S C 1.823 176.343 174.600 -0.133 0.000 1.026 15 S CA 1.648 59.832 58.200 -0.027 0.000 0.972 15 S CB -0.954 62.283 63.200 0.063 0.000 0.814 15 S HN 0.879 nan 8.310 nan 0.000 0.477 16 H N 1.770 120.570 119.070 -0.450 0.000 2.491 16 H HA 0.171 4.727 4.556 -0.000 0.000 0.290 16 H C 2.241 177.355 175.328 -0.358 0.000 1.050 16 H CA 1.683 57.461 56.048 -0.451 0.000 1.309 16 H CB -0.238 29.079 29.762 -0.742 0.000 1.392 16 H HN 0.435 nan 8.280 nan 0.000 0.554 17 R N -0.336 119.884 120.500 -0.468 0.000 2.075 17 R HA -0.035 4.305 4.340 -0.000 0.000 0.226 17 R C 2.349 178.218 176.300 -0.719 0.000 1.114 17 R CA 1.131 56.899 56.100 -0.555 0.000 0.972 17 R CB -0.202 29.850 30.300 -0.414 0.000 0.869 17 R HN 0.477 nan 8.270 nan 0.000 0.437 18 L N 0.218 121.129 121.223 -0.519 0.000 2.044 18 L HA 0.050 4.389 4.340 -0.000 0.000 0.205 18 L C 2.233 178.987 176.870 -0.194 0.000 1.075 18 L CA 1.604 56.188 54.840 -0.426 0.000 0.747 18 L CB -0.404 41.525 42.059 -0.217 0.000 0.903 18 L HN 0.200 nan 8.230 nan 0.000 0.435 19 A N -0.259 122.477 122.820 -0.139 0.000 2.186 19 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 19 A C 2.061 179.630 177.584 -0.025 0.000 1.159 19 A CA 1.770 53.784 52.037 -0.038 0.000 0.680 19 A CB -0.690 18.296 19.000 -0.023 0.000 0.787 19 A HN 0.542 nan 8.150 nan 0.000 0.467 20 L N -1.724 119.429 121.223 -0.116 0.000 2.071 20 L HA 0.015 4.355 4.340 -0.000 0.000 0.201 20 L C 2.173 179.166 176.870 0.205 0.000 1.076 20 L CA 1.602 56.418 54.840 -0.039 0.000 0.755 20 L CB -0.784 41.172 42.059 -0.172 0.000 0.915 20 L HN 0.424 nan 8.230 nan 0.000 0.445 21 Y N 0.618 120.951 120.300 0.056 0.000 2.283 21 Y HA -0.228 4.322 4.550 -0.000 0.000 0.285 21 Y C 2.624 178.744 175.900 0.367 0.000 1.176 21 Y CA 1.174 59.423 58.100 0.248 0.000 1.229 21 Y CB -1.037 37.534 38.460 0.184 0.000 0.975 21 Y HN 0.305 nan 8.280 nan 0.000 0.537 22 R N -0.476 120.268 120.500 0.407 0.000 2.246 22 R HA 0.035 4.374 4.340 -0.000 0.000 0.199 22 R C 1.391 177.761 176.300 0.116 0.000 0.984 22 R CA 0.589 56.831 56.100 0.237 0.000 1.015 22 R CB -0.195 30.217 30.300 0.186 0.000 0.930 22 R HN 0.490 nan 8.270 nan 0.000 0.475 23 N N 0.418 119.189 118.700 0.118 0.000 2.373 23 N HA -0.023 4.717 4.740 -0.000 0.000 0.181 23 N C 1.050 176.608 175.510 0.079 0.000 1.082 23 N CA 0.212 53.309 53.050 0.077 0.000 0.885 23 N CB 0.396 38.920 38.487 0.061 0.000 0.977 23 N HN 0.240 nan 8.380 nan 0.000 0.462 24 Q N -0.189 119.674 119.800 0.105 0.000 2.319 24 Q HA 0.233 4.572 4.340 -0.000 0.000 0.209 24 Q C 1.514 177.543 176.000 0.049 0.000 0.884 24 Q CA 0.002 55.856 55.803 0.085 0.000 0.938 24 Q CB 0.662 29.462 28.738 0.103 0.000 1.098 24 Q HN 0.282 nan 8.270 nan 0.000 0.517 25 A N 1.390 124.224 122.820 0.023 0.000 1.911 25 A HA -0.045 4.274 4.320 -0.000 0.000 0.212 25 A C 1.902 179.454 177.584 -0.053 0.000 1.189 25 A CA 0.745 52.733 52.037 -0.082 0.000 0.639 25 A CB 0.050 18.908 19.000 -0.237 0.000 0.839 25 A HN 0.050 nan 8.150 nan 0.000 0.449 26 K N -0.186 120.200 120.400 -0.023 0.000 2.025 26 K HA -0.066 4.254 4.320 -0.000 0.000 0.207 26 K C 2.413 179.019 176.600 0.010 0.000 1.049 26 K CA 1.380 57.656 56.287 -0.018 0.000 0.933 26 K CB -0.272 32.224 32.500 -0.006 0.000 0.714 26 K HN 0.359 nan 8.250 nan 0.000 0.438 27 S N 1.530 117.262 115.700 0.054 0.000 2.359 27 S HA -0.162 4.308 4.470 -0.000 0.000 0.222 27 S C 1.886 176.577 174.600 0.151 0.000 1.038 27 S CA 1.322 59.604 58.200 0.138 0.000 1.051 27 S CB -0.304 62.973 63.200 0.128 0.000 0.944 27 S HN 0.277 nan 8.310 nan 0.000 0.433 28 L N 0.666 121.941 121.223 0.087 0.000 1.994 28 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 28 L C 1.791 178.694 176.870 0.056 0.000 1.071 28 L CA 1.391 56.277 54.840 0.077 0.000 0.745 28 L CB -0.247 41.835 42.059 0.039 0.000 0.892 28 L HN 0.265 nan 8.230 nan 0.000 0.431 29 L N -0.222 121.007 121.223 0.010 0.000 2.642 29 L HA -0.081 4.259 4.340 -0.000 0.000 0.236 29 L C 0.716 177.574 176.870 -0.021 0.000 1.169 29 L CA 1.322 56.157 54.840 -0.008 0.000 0.851 29 L CB -0.562 41.473 42.059 -0.040 0.000 0.968 29 L HN 0.309 nan 8.230 nan 0.000 0.453 30 T N -3.320 111.212 114.554 -0.036 0.000 3.748 30 T HA 0.302 4.652 4.350 -0.000 0.000 0.281 30 T C 0.329 174.866 174.700 -0.271 0.000 0.977 30 T CA -0.295 61.723 62.100 -0.137 0.000 1.056 30 T CB -0.094 68.671 68.868 -0.171 0.000 1.138 30 T HN 0.127 nan 8.240 nan 0.000 0.498 31 H N -0.550 118.523 119.070 0.005 0.000 3.723 31 H HA 0.233 4.789 4.556 -0.000 0.000 0.254 31 H C 1.857 177.193 175.328 0.012 0.000 1.097 31 H CA 0.594 56.646 56.048 0.008 0.000 1.170 31 H CB 0.653 30.420 29.762 0.008 0.000 1.378 31 H HN 0.477 nan 8.280 nan 0.000 0.834 32 G N 1.838 110.713 108.800 0.124 0.000 3.163 32 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.227 32 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.227 32 G C 0.543 175.491 174.900 0.081 0.000 1.300 32 G CA 0.904 46.057 45.100 0.089 0.000 0.867 32 G HN 0.372 nan 8.290 nan 0.000 0.533 33 R N -0.152 120.396 120.500 0.079 0.000 2.628 33 R HA 0.733 5.073 4.340 -0.000 0.000 0.288 33 R C -0.655 175.660 176.300 0.026 0.000 0.980 33 R CA -0.802 55.327 56.100 0.048 0.000 0.891 33 R CB 1.852 32.173 30.300 0.034 0.000 1.188 33 R HN 0.209 nan 8.270 nan 0.000 0.450 34 I N 1.216 121.795 120.570 0.015 0.000 2.689 34 I HA 0.420 4.589 4.170 -0.000 0.000 0.299 34 I C -0.237 175.874 176.117 -0.010 0.000 1.059 34 I CA -0.640 60.655 61.300 -0.007 0.000 1.055 34 I CB 2.413 40.421 38.000 0.013 0.000 1.243 34 I HN 0.557 nan 8.210 nan 0.000 0.425 35 T N 3.690 118.230 114.554 -0.024 0.000 2.792 35 T HA 0.687 5.037 4.350 -0.000 0.000 0.280 35 T C 0.232 174.927 174.700 -0.007 0.000 0.990 35 T CA -0.416 61.675 62.100 -0.014 0.000 0.960 35 T CB 1.872 70.728 68.868 -0.020 0.000 0.939 35 T HN 0.905 nan 8.240 nan 0.000 0.439 36 T N -0.790 113.765 114.554 0.001 0.000 2.584 36 T HA 0.653 5.002 4.350 -0.000 0.000 0.273 36 T C 0.116 174.821 174.700 0.009 0.000 0.978 36 T CA -0.435 61.670 62.100 0.007 0.000 1.159 36 T CB 0.711 69.588 68.868 0.015 0.000 1.556 36 T HN 0.594 nan 8.240 nan 0.000 0.472 37 T N -0.435 114.127 114.554 0.013 0.000 2.918 37 T HA 0.516 4.866 4.350 -0.000 0.000 0.283 37 T C 1.547 176.254 174.700 0.012 0.000 1.001 37 T CA -0.164 61.944 62.100 0.013 0.000 1.041 37 T CB 0.918 69.796 68.868 0.016 0.000 1.028 37 T HN 0.504 nan 8.240 nan 0.000 0.511 38 V N 3.096 123.016 119.914 0.010 0.000 2.219 38 V HA -0.110 4.010 4.120 -0.000 0.000 0.248 38 V C -0.371 175.729 176.094 0.009 0.000 1.053 38 V CA 1.935 64.241 62.300 0.009 0.000 1.009 38 V CB -1.913 29.915 31.823 0.008 0.000 0.636 38 V HN 0.757 nan 8.190 nan 0.000 0.445 39 P HA -0.192 nan 4.420 nan 0.000 0.214 39 P C 1.685 178.993 177.300 0.013 0.000 1.169 39 P CA 1.673 64.781 63.100 0.014 0.000 0.908 39 P CB -0.119 31.592 31.700 0.019 0.000 0.791 40 K N -0.630 119.783 120.400 0.023 0.000 2.074 40 K HA -0.176 4.144 4.320 -0.000 0.000 0.209 40 K C 2.137 178.734 176.600 -0.005 0.000 1.048 40 K CA 1.699 58.003 56.287 0.028 0.000 0.926 40 K CB -0.818 31.709 32.500 0.044 0.000 0.713 40 K HN 0.068 nan 8.250 nan 0.000 0.444 41 A N 2.036 124.856 122.820 0.000 0.000 1.841 41 A HA -0.219 4.101 4.320 -0.000 0.000 0.216 41 A C 1.803 179.376 177.584 -0.017 0.000 1.199 41 A CA 1.716 53.750 52.037 -0.005 0.000 0.621 41 A CB -0.511 18.490 19.000 0.003 0.000 0.835 41 A HN 0.212 nan 8.150 nan 0.000 0.445 42 K N -0.785 119.608 120.400 -0.012 0.000 2.520 42 K HA -0.206 4.113 4.320 -0.000 0.000 0.198 42 K C 1.689 178.268 176.600 -0.035 0.000 1.045 42 K CA 1.498 57.776 56.287 -0.015 0.000 0.934 42 K CB -0.017 32.479 32.500 -0.006 0.000 0.766 42 K HN 0.597 nan 8.250 nan 0.000 0.483 43 E N 0.273 120.434 120.200 -0.065 0.000 2.207 43 E HA 0.014 4.363 4.350 -0.000 0.000 0.197 43 E C 1.575 178.046 176.600 -0.214 0.000 0.914 43 E CA -0.003 56.316 56.400 -0.135 0.000 0.914 43 E CB -0.138 29.480 29.700 -0.136 0.000 0.893 43 E HN -0.003 nan 8.360 nan 0.000 0.479 44 L N 2.273 123.374 121.223 -0.203 0.000 2.129 44 L HA -0.214 4.125 4.340 -0.000 0.000 0.212 44 L C 1.919 178.781 176.870 -0.012 0.000 1.087 44 L CA 2.183 56.942 54.840 -0.135 0.000 0.757 44 L CB -0.908 41.119 42.059 -0.054 0.000 0.896 44 L HN 0.203 nan 8.230 nan 0.000 0.434 45 R N -0.106 120.388 120.500 -0.011 0.000 2.235 45 R HA -0.204 4.136 4.340 -0.000 0.000 0.222 45 R C 2.208 178.544 176.300 0.059 0.000 1.095 45 R CA 1.803 57.918 56.100 0.025 0.000 0.863 45 R CB -1.986 28.323 30.300 0.015 0.000 0.824 45 R HN 0.220 nan 8.270 nan 0.000 0.432 46 G N 0.303 109.129 108.800 0.045 0.000 2.656 46 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.223 46 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.223 46 G C 1.262 176.258 174.900 0.159 0.000 1.130 46 G CA 1.232 46.374 45.100 0.070 0.000 0.758 46 G HN 0.389 nan 8.290 nan 0.000 0.608 47 F N 1.204 121.106 119.950 -0.079 0.000 2.051 47 F HA -0.060 4.467 4.527 -0.000 0.000 0.296 47 F C 2.855 178.666 175.800 0.017 0.000 1.122 47 F CA 1.112 59.077 58.000 -0.057 0.000 1.201 47 F CB -0.863 38.047 39.000 -0.151 0.000 0.978 47 F HN 0.054 nan 8.300 nan 0.000 0.472 48 V N 0.674 120.600 119.914 0.019 0.000 2.237 48 V HA -0.329 3.791 4.120 -0.000 0.000 0.245 48 V C 2.100 178.182 176.094 -0.020 0.000 1.046 48 V CA 2.255 64.490 62.300 -0.108 0.000 1.007 48 V CB -0.890 30.889 31.823 -0.073 0.000 0.638 48 V HN 0.176 nan 8.190 nan 0.000 0.445 49 D N -0.933 119.513 120.400 0.077 0.000 2.339 49 D HA -0.307 4.333 4.640 -0.000 0.000 0.189 49 D C 1.960 178.329 176.300 0.115 0.000 1.022 49 D CA 2.290 56.388 54.000 0.163 0.000 0.884 49 D CB -0.356 40.593 40.800 0.248 0.000 0.916 49 D HN 0.713 nan 8.370 nan 0.000 0.453 50 H N -0.471 118.629 119.070 0.049 0.000 2.267 50 H HA -0.102 4.454 4.556 -0.000 0.000 0.297 50 H C 1.939 177.254 175.328 -0.021 0.000 1.080 50 H CA 1.461 57.528 56.048 0.032 0.000 1.278 50 H CB -0.535 29.281 29.762 0.090 0.000 1.365 50 H HN 0.044 nan 8.280 nan 0.000 0.489 51 L N 0.107 121.281 121.223 -0.080 0.000 1.997 51 L HA -0.238 4.102 4.340 -0.000 0.000 0.216 51 L C 2.542 179.305 176.870 -0.178 0.000 1.074 51 L CA 1.381 56.119 54.840 -0.170 0.000 0.763 51 L CB -0.846 41.104 42.059 -0.182 0.000 0.890 51 L HN 0.411 nan 8.230 nan 0.000 0.434 52 I N -0.861 119.557 120.570 -0.253 0.000 2.151 52 I HA -0.356 3.813 4.170 -0.000 0.000 0.243 52 I C 2.603 178.457 176.117 -0.439 0.000 1.080 52 I CA 1.807 62.849 61.300 -0.429 0.000 1.339 52 I CB -1.391 36.113 38.000 -0.826 0.000 1.039 52 I HN 0.468 nan 8.210 nan 0.000 0.409 53 H N 0.566 119.326 119.070 -0.517 0.000 2.457 53 H HA -0.077 4.479 4.556 -0.000 0.000 0.294 53 H C 2.044 177.244 175.328 -0.214 0.000 1.064 53 H CA 1.054 56.907 56.048 -0.325 0.000 1.330 53 H CB 0.018 29.716 29.762 -0.108 0.000 1.395 53 H HN 0.144 nan 8.280 nan 0.000 0.541 54 L N 0.411 121.621 121.223 -0.022 0.000 2.156 54 L HA 0.030 4.370 4.340 -0.000 0.000 0.208 54 L C 2.737 179.604 176.870 -0.005 0.000 1.095 54 L CA 1.358 56.185 54.840 -0.023 0.000 0.770 54 L CB -0.763 41.225 42.059 -0.117 0.000 0.914 54 L HN 0.296 nan 8.230 nan 0.000 0.439 55 A N -1.085 121.728 122.820 -0.011 0.000 1.930 55 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 55 A C 2.344 179.645 177.584 -0.472 0.000 1.175 55 A CA 1.429 53.381 52.037 -0.143 0.000 0.627 55 A CB -0.353 18.729 19.000 0.136 0.000 0.815 55 A HN 0.314 nan 8.150 nan 0.000 0.443 56 K N -0.161 120.079 120.400 -0.266 0.000 2.001 56 K HA -0.213 4.107 4.320 -0.000 0.000 0.214 56 K C 1.820 178.277 176.600 -0.239 0.000 1.050 56 K CA 1.943 58.089 56.287 -0.234 0.000 0.934 56 K CB -0.231 32.122 32.500 -0.245 0.000 0.718 56 K HN 0.678 nan 8.250 nan 0.000 0.443 57 R N 0.652 121.042 120.500 -0.183 0.000 2.340 57 R HA 0.089 4.429 4.340 -0.000 0.000 0.215 57 R C 0.572 176.749 176.300 -0.205 0.000 1.017 57 R CA 0.326 56.344 56.100 -0.135 0.000 1.111 57 R CB -0.563 29.720 30.300 -0.027 0.000 1.049 57 R HN -0.014 nan 8.270 nan 0.000 0.490 58 G N 2.902 111.424 108.800 -0.464 0.000 2.388 58 G HA2 -0.154 3.805 3.960 -0.000 0.000 0.289 58 G HA3 -0.154 3.805 3.960 -0.000 0.000 0.289 58 G C -0.562 174.199 174.900 -0.231 0.000 0.791 58 G CA 0.062 44.730 45.100 -0.720 0.000 1.619 58 G HN 0.655 nan 8.290 nan 0.000 0.375 59 D N 1.896 122.286 120.400 -0.016 0.000 2.340 59 D HA 0.223 4.863 4.640 -0.000 0.000 0.243 59 D C 1.427 177.831 176.300 0.173 0.000 0.988 59 D CA -1.195 52.849 54.000 0.074 0.000 0.959 59 D CB 0.986 41.822 40.800 0.059 0.000 1.226 59 D HN 0.081 nan 8.370 nan 0.000 0.509 60 L N 0.876 122.183 121.223 0.140 0.000 2.026 60 L HA -0.326 4.014 4.340 -0.000 0.000 0.231 60 L C 2.173 179.137 176.870 0.157 0.000 1.095 60 L CA 2.357 57.279 54.840 0.135 0.000 0.810 60 L CB -1.196 40.922 42.059 0.098 0.000 0.909 60 L HN 0.752 nan 8.230 nan 0.000 0.444 61 H N -0.346 118.764 119.070 0.066 0.000 2.280 61 H HA -0.198 4.357 4.556 -0.000 0.000 0.294 61 H C 1.956 177.335 175.328 0.085 0.000 1.064 61 H CA 2.193 58.276 56.048 0.058 0.000 1.208 61 H CB -0.353 29.435 29.762 0.044 0.000 1.365 61 H HN 0.516 nan 8.280 nan 0.000 0.511 62 A N 1.603 124.562 122.820 0.232 0.000 2.009 62 A HA -0.271 4.049 4.320 -0.000 0.000 0.222 62 A C 2.642 180.335 177.584 0.182 0.000 1.175 62 A CA 2.030 54.166 52.037 0.165 0.000 0.651 62 A CB -0.920 18.209 19.000 0.215 0.000 0.815 62 A HN 0.609 nan 8.150 nan 0.000 0.459 63 R N -0.539 120.118 120.500 0.261 0.000 2.088 63 R HA -0.163 4.176 4.340 -0.000 0.000 0.232 63 R C 2.450 178.661 176.300 -0.150 0.000 1.136 63 R CA 1.803 57.903 56.100 -0.001 0.000 0.926 63 R CB -0.326 30.007 30.300 0.055 0.000 0.837 63 R HN 0.561 nan 8.270 nan 0.000 0.429 64 R N 0.377 120.815 120.500 -0.103 0.000 2.103 64 R HA -0.175 4.165 4.340 -0.000 0.000 0.242 64 R C 2.300 178.512 176.300 -0.147 0.000 1.142 64 R CA 1.470 57.495 56.100 -0.126 0.000 0.960 64 R CB -0.665 29.570 30.300 -0.108 0.000 0.858 64 R HN 0.235 nan 8.270 nan 0.000 0.439 65 L N 0.820 121.922 121.223 -0.202 0.000 2.263 65 L HA -0.136 4.204 4.340 -0.000 0.000 0.216 65 L C 1.688 178.504 176.870 -0.089 0.000 1.111 65 L CA 1.632 56.367 54.840 -0.175 0.000 0.773 65 L CB -0.061 41.859 42.059 -0.232 0.000 0.906 65 L HN -0.041 nan 8.230 nan 0.000 0.439 66 V N -1.696 118.153 119.914 -0.109 0.000 2.949 66 V HA -0.071 4.049 4.120 -0.000 0.000 0.245 66 V C 2.475 178.488 176.094 -0.134 0.000 1.086 66 V CA 0.326 62.555 62.300 -0.117 0.000 1.097 66 V CB -0.349 31.377 31.823 -0.163 0.000 0.762 66 V HN 0.259 nan 8.190 nan 0.000 0.470 67 L N 0.462 121.591 121.223 -0.157 0.000 2.103 67 L HA -0.259 4.080 4.340 -0.000 0.000 0.215 67 L C 2.730 179.555 176.870 -0.076 0.000 1.080 67 L CA 2.091 56.855 54.840 -0.126 0.000 0.764 67 L CB -1.114 40.878 42.059 -0.112 0.000 0.890 67 L HN 0.400 nan 8.230 nan 0.000 0.435 68 R N -0.302 120.165 120.500 -0.053 0.000 2.112 68 R HA -0.214 4.126 4.340 -0.000 0.000 0.242 68 R C 1.869 178.171 176.300 0.004 0.000 1.137 68 R CA 1.975 58.065 56.100 -0.017 0.000 0.944 68 R CB -0.219 30.084 30.300 0.004 0.000 0.857 68 R HN 0.446 nan 8.270 nan 0.000 0.435 69 D N 0.131 120.535 120.400 0.008 0.000 2.165 69 D HA 0.032 4.672 4.640 -0.000 0.000 0.213 69 D C 0.476 176.770 176.300 -0.009 0.000 0.983 69 D CA 0.851 54.872 54.000 0.036 0.000 0.881 69 D CB -0.088 40.732 40.800 0.033 0.000 1.028 69 D HN 0.007 nan 8.370 nan 0.000 0.457 70 L N 1.651 122.839 121.223 -0.059 0.000 2.278 70 L HA 0.228 4.568 4.340 -0.000 0.000 0.287 70 L C 1.094 177.923 176.870 -0.068 0.000 1.072 70 L CA -0.171 54.627 54.840 -0.070 0.000 0.819 70 L CB 1.491 43.486 42.059 -0.106 0.000 1.176 70 L HN -0.110 nan 8.230 nan 0.000 0.435 71 Q N 0.846 120.617 119.800 -0.048 0.000 2.402 71 Q HA -0.030 4.310 4.340 -0.000 0.000 0.206 71 Q C 0.170 176.137 176.000 -0.056 0.000 0.919 71 Q CA 0.219 55.995 55.803 -0.045 0.000 0.923 71 Q CB 0.256 28.979 28.738 -0.026 0.000 1.048 71 Q HN 0.601 nan 8.270 nan 0.000 0.515 72 D N -0.512 119.852 120.400 -0.060 0.000 2.363 72 D HA -0.039 4.601 4.640 -0.000 0.000 0.263 72 D C 0.850 177.103 176.300 -0.079 0.000 1.258 72 D CA 0.063 54.026 54.000 -0.061 0.000 0.907 72 D CB 1.111 41.876 40.800 -0.058 0.000 1.107 72 D HN -0.043 nan 8.370 nan 0.000 0.495 73 V N 4.741 124.614 119.914 -0.070 0.000 2.295 73 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 73 V C 2.431 178.477 176.094 -0.080 0.000 1.049 73 V CA 1.872 64.124 62.300 -0.080 0.000 1.024 73 V CB -0.604 31.184 31.823 -0.059 0.000 0.648 73 V HN 0.561 nan 8.190 nan 0.000 0.447 74 K N -0.103 120.260 120.400 -0.060 0.000 2.032 74 K HA -0.165 4.155 4.320 -0.000 0.000 0.209 74 K C 2.151 178.717 176.600 -0.057 0.000 1.048 74 K CA 1.370 57.627 56.287 -0.050 0.000 0.927 74 K CB -0.418 32.058 32.500 -0.041 0.000 0.712 74 K HN 0.269 nan 8.250 nan 0.000 0.441 75 L N 0.749 121.931 121.223 -0.068 0.000 2.042 75 L HA -0.143 4.196 4.340 -0.000 0.000 0.210 75 L C 2.187 179.005 176.870 -0.087 0.000 1.076 75 L CA 1.566 56.364 54.840 -0.071 0.000 0.749 75 L CB -0.961 41.052 42.059 -0.076 0.000 0.893 75 L HN 0.200 nan 8.230 nan 0.000 0.432 76 V N 0.391 120.225 119.914 -0.133 0.000 2.343 76 V HA -0.282 3.838 4.120 -0.000 0.000 0.247 76 V C 2.872 178.871 176.094 -0.158 0.000 1.051 76 V CA 1.667 63.836 62.300 -0.219 0.000 1.036 76 V CB -0.302 31.310 31.823 -0.352 0.000 0.654 76 V HN 0.493 nan 8.190 nan 0.000 0.451 77 R N 0.023 120.467 120.500 -0.093 0.000 2.091 77 R HA -0.202 4.138 4.340 -0.000 0.000 0.238 77 R C 2.342 178.658 176.300 0.027 0.000 1.136 77 R CA 1.862 57.955 56.100 -0.012 0.000 0.959 77 R CB -0.446 29.845 30.300 -0.015 0.000 0.856 77 R HN 0.542 nan 8.270 nan 0.000 0.437 78 K N 1.031 121.431 120.400 -0.001 0.000 2.574 78 K HA -0.051 4.269 4.320 -0.000 0.000 0.193 78 K C 1.665 178.285 176.600 0.033 0.000 1.035 78 K CA 0.630 56.923 56.287 0.010 0.000 0.982 78 K CB 0.169 32.662 32.500 -0.011 0.000 0.795 78 K HN 0.143 nan 8.250 nan 0.000 0.491 79 L N -0.326 120.928 121.223 0.052 0.000 2.445 79 L HA 0.121 4.461 4.340 -0.000 0.000 0.207 79 L C 1.333 178.335 176.870 0.219 0.000 1.053 79 L CA 0.771 55.666 54.840 0.093 0.000 0.841 79 L CB -0.458 41.623 42.059 0.036 0.000 1.074 79 L HN 0.066 nan 8.230 nan 0.000 0.479 80 F N 1.474 121.408 119.950 -0.026 0.000 2.149 80 F HA -0.046 4.480 4.527 -0.000 0.000 0.294 80 F C 2.332 178.125 175.800 -0.012 0.000 1.095 80 F CA 1.170 59.156 58.000 -0.024 0.000 1.276 80 F CB -0.230 38.754 39.000 -0.026 0.000 1.023 80 F HN 0.202 nan 8.300 nan 0.000 0.480 81 D N -0.910 119.598 120.400 0.180 0.000 2.354 81 D HA -0.005 4.634 4.640 -0.000 0.000 0.209 81 D C 1.316 177.645 176.300 0.048 0.000 1.015 81 D CA 0.581 54.631 54.000 0.082 0.000 0.867 81 D CB 0.473 41.317 40.800 0.073 0.000 0.933 81 D HN 0.444 nan 8.370 nan 0.000 0.520 82 E N 0.213 120.447 120.200 0.057 0.000 2.907 82 E HA 0.091 4.441 4.350 -0.000 0.000 0.197 82 E C 1.604 178.228 176.600 0.041 0.000 1.150 82 E CA -0.548 55.871 56.400 0.032 0.000 1.134 82 E CB 0.357 30.072 29.700 0.025 0.000 2.214 82 E HN -0.102 nan 8.360 nan 0.000 0.541 83 I N 2.071 122.682 120.570 0.067 0.000 2.874 83 I HA -0.216 3.954 4.170 -0.000 0.000 0.271 83 I C 1.923 178.170 176.117 0.217 0.000 1.263 83 I CA 1.140 62.510 61.300 0.117 0.000 1.443 83 I CB -1.765 36.307 38.000 0.120 0.000 1.100 83 I HN 0.196 nan 8.210 nan 0.000 0.480 84 A N 1.483 124.392 122.820 0.149 0.000 1.884 84 A HA 0.127 4.447 4.320 -0.000 0.000 0.212 84 A C -0.121 177.566 177.584 0.173 0.000 1.265 84 A CA 0.403 52.538 52.037 0.163 0.000 0.626 84 A CB -1.634 17.374 19.000 0.013 0.000 0.943 84 A HN 0.251 nan 8.150 nan 0.000 0.466 85 P HA -0.131 nan 4.420 nan 0.000 0.227 85 P C 0.825 178.106 177.300 -0.032 0.000 1.145 85 P CA 0.846 63.950 63.100 0.006 0.000 0.769 85 P CB -0.182 31.507 31.700 -0.017 0.000 0.769 86 R N -2.613 117.828 120.500 -0.098 0.000 2.357 86 R HA -0.048 4.292 4.340 -0.000 0.000 0.202 86 R C 0.805 176.711 176.300 -0.657 0.000 1.047 86 R CA 0.935 56.817 56.100 -0.362 0.000 1.034 86 R CB -0.217 29.796 30.300 -0.479 0.000 0.875 86 R HN 0.375 nan 8.270 nan 0.000 0.473 87 Y N -1.839 118.477 120.300 0.026 0.000 3.224 87 Y HA 0.181 4.731 4.550 -0.000 0.000 0.184 87 Y C 1.565 177.479 175.900 0.022 0.000 0.891 87 Y CA -0.727 57.407 58.100 0.056 0.000 1.736 87 Y CB -0.163 38.382 38.460 0.141 0.000 1.411 87 Y HN -0.263 nan 8.280 nan 0.000 0.402 88 R N 0.558 121.176 120.500 0.197 0.000 4.059 88 R HA -0.299 4.040 4.340 -0.000 0.000 0.421 88 R C -0.335 175.996 176.300 0.052 0.000 1.034 88 R CA 2.301 58.443 56.100 0.071 0.000 1.621 88 R CB -1.351 28.963 30.300 0.024 0.000 2.247 88 R HN 0.620 nan 8.270 nan 0.000 0.540 89 D N -1.281 119.163 120.400 0.073 0.000 2.348 89 D HA 0.032 4.672 4.640 -0.000 0.000 0.283 89 D C 0.300 176.628 176.300 0.047 0.000 1.096 89 D CA -0.333 53.691 54.000 0.040 0.000 0.863 89 D CB 0.265 41.077 40.800 0.020 0.000 1.465 89 D HN 0.174 nan 8.370 nan 0.000 0.515 90 R N 2.470 123.027 120.500 0.094 0.000 2.288 90 R HA 0.110 4.450 4.340 -0.000 0.000 0.330 90 R C -0.555 175.745 176.300 -0.000 0.000 1.069 90 R CA 0.078 56.213 56.100 0.059 0.000 0.941 90 R CB 0.173 30.552 30.300 0.130 0.000 0.998 90 R HN -0.028 nan 8.270 nan 0.000 0.452 91 Q N 3.725 123.490 119.800 -0.058 0.000 2.681 91 Q HA 0.331 4.671 4.340 -0.000 0.000 0.222 91 Q C 0.094 175.982 176.000 -0.187 0.000 1.258 91 Q CA -0.010 55.750 55.803 -0.072 0.000 1.014 91 Q CB 1.367 30.090 28.738 -0.025 0.000 1.384 91 Q HN 0.996 nan 8.270 nan 0.000 0.570 92 G N 0.236 108.739 108.800 -0.494 0.000 2.498 92 G HA2 0.117 4.076 3.960 -0.000 0.000 0.651 92 G HA3 0.117 4.076 3.960 -0.000 0.000 0.651 92 G C 0.158 174.392 174.900 -1.110 0.000 1.284 92 G CA -0.363 44.293 45.100 -0.740 0.000 0.950 92 G HN 0.987 nan 8.290 nan 0.000 0.511 93 G N -1.359 107.064 108.800 -0.628 0.000 2.395 93 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.292 93 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.292 93 G C 0.396 175.128 174.900 -0.280 0.000 0.953 93 G CA 1.327 46.248 45.100 -0.298 0.000 1.207 93 G HN 1.801 nan 8.290 nan 0.000 0.503 94 Y N -0.079 120.182 120.300 -0.066 0.000 2.627 94 Y HA 0.499 5.049 4.550 -0.000 0.000 0.339 94 Y C 1.465 177.348 175.900 -0.029 0.000 1.137 94 Y CA 0.197 58.235 58.100 -0.102 0.000 1.361 94 Y CB 0.102 38.357 38.460 -0.341 0.000 1.180 94 Y HN 0.370 nan 8.280 nan 0.000 0.512 95 T N 0.459 115.072 114.554 0.098 0.000 2.868 95 T HA 0.679 5.029 4.350 -0.000 0.000 0.306 95 T C -1.502 173.227 174.700 0.048 0.000 1.224 95 T CA -0.852 61.295 62.100 0.079 0.000 1.012 95 T CB 1.839 70.749 68.868 0.069 0.000 1.221 95 T HN 0.348 nan 8.240 nan 0.000 0.499 96 R N 2.066 122.592 120.500 0.045 0.000 2.626 96 R HA 0.729 5.069 4.340 -0.000 0.000 0.274 96 R C -2.109 174.206 176.300 0.025 0.000 1.031 96 R CA -0.687 55.431 56.100 0.031 0.000 0.898 96 R CB 1.949 32.269 30.300 0.035 0.000 1.222 96 R HN 0.510 nan 8.270 nan 0.000 0.455 97 V N 4.789 124.713 119.914 0.017 0.000 2.532 97 V HA 0.461 4.581 4.120 -0.000 0.000 0.294 97 V C -0.816 175.284 176.094 0.011 0.000 1.036 97 V CA -0.747 61.561 62.300 0.014 0.000 0.876 97 V CB 1.503 33.332 31.823 0.010 0.000 1.012 97 V HN 0.566 nan 8.190 nan 0.000 0.432 98 L N 5.427 126.656 121.223 0.010 0.000 2.409 98 L HA 0.618 4.958 4.340 -0.000 0.000 0.272 98 L C -0.229 176.646 176.870 0.007 0.000 0.980 98 L CA -0.907 53.938 54.840 0.008 0.000 0.826 98 L CB 2.523 44.588 42.059 0.009 0.000 1.268 98 L HN 0.598 nan 8.230 nan 0.000 0.407 99 K N 4.182 124.585 120.400 0.006 0.000 2.276 99 K HA 0.486 4.806 4.320 -0.000 0.000 0.283 99 K C -0.720 175.882 176.600 0.004 0.000 1.044 99 K CA -0.573 55.717 56.287 0.005 0.000 0.944 99 K CB 1.512 34.015 32.500 0.005 0.000 1.012 99 K HN 0.271 nan 8.250 nan 0.000 0.472 100 L N 0.928 122.153 121.223 0.004 0.000 2.387 100 L HA 0.579 4.919 4.340 -0.000 0.000 0.266 100 L C 0.731 177.602 176.870 0.003 0.000 1.059 100 L CA -1.121 53.721 54.840 0.003 0.000 0.801 100 L CB -0.032 42.028 42.059 0.002 0.000 1.223 100 L HN 0.813 nan 8.230 nan 0.000 0.456 101 A N 0.268 123.089 122.820 0.003 0.000 2.296 101 A HA 0.475 4.794 4.320 -0.000 0.000 0.264 101 A C -0.041 177.544 177.584 0.002 0.000 1.097 101 A CA -0.142 51.897 52.037 0.003 0.000 0.811 101 A CB -0.130 18.871 19.000 0.002 0.000 1.072 101 A HN 0.851 nan 8.150 nan 0.000 0.495 102 E N -0.899 119.303 120.200 0.002 0.000 7.594 102 E HA -0.136 4.214 4.350 -0.000 0.000 0.456 102 E C -0.640 175.962 176.600 0.003 0.000 0.371 102 E CA 0.580 56.981 56.400 0.002 0.000 0.673 102 E CB -0.149 29.552 29.700 0.002 0.000 0.967 102 E HN 0.739 nan 8.360 nan 0.000 0.264 103 R N 1.886 122.388 120.500 0.003 0.000 2.893 103 R HA 0.564 4.903 4.340 -0.000 0.000 0.245 103 R C -0.104 176.198 176.300 0.003 0.000 1.192 103 R CA -1.121 54.981 56.100 0.004 0.000 1.077 103 R CB 0.875 31.178 30.300 0.005 0.000 1.253 103 R HN 0.320 nan 8.270 nan 0.000 0.505 104 R N 1.150 121.652 120.500 0.004 0.000 2.389 104 R HA 0.117 4.457 4.340 -0.000 0.000 0.295 104 R C 0.002 176.305 176.300 0.004 0.000 1.075 104 R CA -0.034 56.068 56.100 0.004 0.000 1.005 104 R CB 0.579 30.882 30.300 0.005 0.000 0.987 104 R HN 0.326 nan 8.270 nan 0.000 0.452 105 R N 1.987 122.489 120.500 0.003 0.000 4.792 105 R HA 0.115 4.455 4.340 -0.000 0.000 0.205 105 R C 0.655 176.958 176.300 0.004 0.000 1.875 105 R CA 0.059 56.161 56.100 0.004 0.000 1.588 105 R CB 0.241 30.543 30.300 0.003 0.000 1.401 105 R HN 0.840 nan 8.270 nan 0.000 0.834 106 G N 0.815 109.618 108.800 0.005 0.000 4.541 106 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.246 106 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.246 106 G C -0.006 174.898 174.900 0.006 0.000 1.034 106 G CA -0.000 45.103 45.100 0.005 0.000 0.818 106 G HN 0.463 nan 8.290 nan 0.000 0.359 107 D N -2.563 117.841 120.400 0.006 0.000 2.284 107 D HA 0.051 4.691 4.640 -0.000 0.000 0.708 107 D C 1.183 177.488 176.300 0.007 0.000 0.639 107 D CA 0.809 54.813 54.000 0.007 0.000 1.234 107 D CB -1.057 39.748 40.800 0.009 0.000 1.368 107 D HN 1.331 nan 8.370 nan 0.000 0.350 108 G N 0.831 109.635 108.800 0.007 0.000 2.291 108 G HA2 0.289 4.249 3.960 -0.000 0.000 0.271 108 G HA3 0.289 4.249 3.960 -0.000 0.000 0.271 108 G C 0.200 175.104 174.900 0.007 0.000 1.099 108 G CA 0.326 45.430 45.100 0.006 0.000 0.919 108 G HN 1.162 nan 8.290 nan 0.000 0.496 109 A N 1.003 123.827 122.820 0.007 0.000 2.287 109 A HA 0.865 5.185 4.320 -0.000 0.000 0.317 109 A C -1.783 175.806 177.584 0.007 0.000 1.220 109 A CA -1.630 50.412 52.037 0.008 0.000 0.835 109 A CB 1.665 20.671 19.000 0.010 0.000 1.180 109 A HN 0.253 nan 8.150 nan 0.000 0.500 110 P HA 0.271 nan 4.420 nan 0.000 0.276 110 P C -0.445 176.860 177.300 0.007 0.000 1.243 110 P CA 0.220 63.324 63.100 0.007 0.000 0.768 110 P CB 0.770 32.474 31.700 0.007 0.000 0.856 111 L N 2.578 123.804 121.223 0.005 0.000 2.448 111 L HA 0.834 5.174 4.340 -0.000 0.000 0.258 111 L C 0.831 177.703 176.870 0.005 0.000 1.104 111 L CA -0.758 54.085 54.840 0.005 0.000 0.800 111 L CB 0.762 42.823 42.059 0.002 0.000 1.241 111 L HN 0.440 nan 8.230 nan 0.000 0.472 112 A N 0.288 123.110 122.820 0.004 0.000 2.515 112 A HA 0.777 5.097 4.320 -0.000 0.000 0.299 112 A C -2.007 175.579 177.584 0.004 0.000 1.179 112 A CA -0.401 51.638 52.037 0.005 0.000 0.656 112 A CB 1.558 20.562 19.000 0.006 0.000 1.306 112 A HN 0.389 nan 8.150 nan 0.000 0.459 113 L N -0.202 121.025 121.223 0.006 0.000 2.370 113 L HA 0.856 5.196 4.340 -0.000 0.000 0.266 113 L C -1.357 175.520 176.870 0.012 0.000 1.002 113 L CA -0.653 54.192 54.840 0.008 0.000 0.818 113 L CB 2.014 44.078 42.059 0.008 0.000 1.325 113 L HN 0.612 nan 8.230 nan 0.000 0.418 114 V N 3.867 123.791 119.914 0.016 0.000 2.711 114 V HA 0.552 4.672 4.120 -0.000 0.000 0.304 114 V C -0.862 175.251 176.094 0.032 0.000 1.097 114 V CA -0.621 61.692 62.300 0.023 0.000 0.906 114 V CB 1.902 33.737 31.823 0.020 0.000 1.015 114 V HN 0.834 nan 8.190 nan 0.000 0.427 115 E N 3.124 123.348 120.200 0.040 0.000 2.317 115 E HA 0.479 4.829 4.350 -0.000 0.000 0.270 115 E C -0.023 176.621 176.600 0.074 0.000 0.885 115 E CA -0.809 55.623 56.400 0.053 0.000 0.760 115 E CB 2.414 32.143 29.700 0.047 0.000 1.227 115 E HN 0.639 nan 8.360 nan 0.000 0.434 116 L N 2.952 124.229 121.223 0.090 0.000 2.642 116 L HA -0.005 4.335 4.340 -0.000 0.000 0.236 116 L C -0.174 176.812 176.870 0.193 0.000 1.169 116 L CA 0.416 55.333 54.840 0.129 0.000 0.851 116 L CB -0.247 41.895 42.059 0.137 0.000 0.968 116 L HN 0.466 nan 8.230 nan 0.000 0.453 117 V N -0.979 119.023 119.914 0.147 0.000 3.692 117 V HA -0.289 3.831 4.120 -0.000 0.000 0.526 117 V C -0.182 176.014 176.094 0.170 0.000 0.682 117 V CA 1.036 63.431 62.300 0.159 0.000 2.085 117 V CB -0.241 31.697 31.823 0.192 0.000 2.493 117 V HN 0.655 nan 8.190 nan 0.000 0.516 118 E N 0.000 120.264 120.200 0.107 0.000 2.725 118 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 118 E CA 0.000 56.423 56.400 0.039 0.000 0.976 118 E CB 0.000 29.687 29.700 -0.021 0.000 0.812 118 E HN 0.000 nan 8.360 nan 0.000 0.440