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 2z8v_1_D DATA FIRST_RESID 1 DATA SEQUENCE AWVDQTPRTA TKETGESLTI NcVLRDASLE LKDTGWYRTK LGSTNEQSIS DATA SEQUENCE IGGRYVETVN KGSKSFSLRI SDLRVEDSGT YKcQAFYSLP LRDYNYSLLF DATA SEQUENCE RGEKGAGTAL TVKAAA 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.762 177.584 0.297 0.000 1.274 1 A CA 0.000 52.134 52.037 0.161 0.000 0.836 1 A CB 0.000 19.043 19.000 0.072 0.000 0.831 2 W N 0.993 122.331 121.300 0.063 0.000 2.962 2 W HA 0.745 5.405 4.660 0.000 0.000 0.341 2 W C -1.844 174.709 176.519 0.057 0.000 1.155 2 W CA -1.277 56.100 57.345 0.052 0.000 1.165 2 W CB 1.136 30.614 29.460 0.029 0.000 1.435 2 W HN 0.599 nan 8.180 nan 0.000 0.546 3 V N 2.612 122.640 119.914 0.190 0.000 2.334 3 V HA 0.048 4.168 4.120 -0.000 0.000 0.281 3 V C -0.494 175.634 176.094 0.057 0.000 1.016 3 V CA -0.105 62.206 62.300 0.018 0.000 0.832 3 V CB 0.927 32.764 31.823 0.023 0.000 0.999 3 V HN 0.473 nan 8.190 nan 0.000 0.439 4 D N 4.777 125.094 120.400 -0.138 0.000 2.365 4 D HA 0.164 4.804 4.640 -0.000 0.000 0.237 4 D C -0.135 176.138 176.300 -0.046 0.000 1.190 4 D CA 0.151 54.126 54.000 -0.042 0.000 0.867 4 D CB 0.835 41.480 40.800 -0.259 0.000 1.050 4 D HN 0.600 nan 8.370 nan 0.000 0.491 5 Q N 2.785 122.597 119.800 0.020 0.000 2.322 5 Q HA 0.499 4.839 4.340 -0.000 0.000 0.265 5 Q C -0.988 175.029 176.000 0.029 0.000 0.985 5 Q CA -0.655 55.143 55.803 -0.008 0.000 0.849 5 Q CB 1.098 29.837 28.738 0.001 0.000 1.274 5 Q HN 0.561 nan 8.270 nan 0.000 0.449 6 T N 1.101 115.664 114.554 0.014 0.000 2.906 6 T HA 0.669 5.019 4.350 -0.000 0.000 0.295 6 T C -2.725 171.982 174.700 0.012 0.000 1.075 6 T CA -1.963 60.149 62.100 0.020 0.000 1.005 6 T CB 1.690 70.565 68.868 0.011 0.000 1.136 6 T HN 0.371 nan 8.240 nan 0.000 0.498 7 P HA 0.344 nan 4.420 nan 0.000 0.274 7 P C 0.203 177.522 177.300 0.031 0.000 1.256 7 P CA -0.596 62.511 63.100 0.013 0.000 0.795 7 P CB 1.185 32.884 31.700 -0.002 0.000 1.038 8 R N -0.556 119.965 120.500 0.034 0.000 2.173 8 R HA 0.106 4.446 4.340 -0.000 0.000 0.208 8 R C 0.345 176.671 176.300 0.045 0.000 1.035 8 R CA 0.996 57.123 56.100 0.045 0.000 1.004 8 R CB -0.221 30.103 30.300 0.040 0.000 0.917 8 R HN 0.610 nan 8.270 nan 0.000 0.462 9 T N -1.515 113.058 114.554 0.032 0.000 3.032 9 T HA 0.701 5.051 4.350 -0.000 0.000 0.312 9 T C -1.036 173.672 174.700 0.014 0.000 1.078 9 T CA -0.999 61.118 62.100 0.029 0.000 1.028 9 T CB 2.226 71.109 68.868 0.026 0.000 1.091 9 T HN 0.073 nan 8.240 nan 0.000 0.457 10 A N 2.294 125.120 122.820 0.011 0.000 2.335 10 A HA 0.755 5.075 4.320 -0.000 0.000 0.304 10 A C -0.083 177.501 177.584 -0.000 0.000 1.118 10 A CA -0.847 51.186 52.037 -0.007 0.000 0.757 10 A CB 1.173 20.152 19.000 -0.034 0.000 1.188 10 A HN 0.787 nan 8.150 nan 0.000 0.460 11 T N 4.116 118.668 114.554 -0.003 0.000 2.788 11 T HA 0.473 4.823 4.350 -0.000 0.000 0.296 11 T C -0.200 174.496 174.700 -0.008 0.000 1.009 11 T CA -0.445 61.656 62.100 0.000 0.000 0.949 11 T CB 0.474 69.345 68.868 0.004 0.000 0.946 11 T HN 0.580 nan 8.240 nan 0.000 0.453 12 K N 2.165 122.559 120.400 -0.010 0.000 2.378 12 K HA 0.533 4.853 4.320 -0.000 0.000 0.244 12 K C -0.278 176.315 176.600 -0.012 0.000 1.039 12 K CA -0.908 55.368 56.287 -0.019 0.000 0.863 12 K CB 2.263 34.742 32.500 -0.036 0.000 1.326 12 K HN 0.531 nan 8.250 nan 0.000 0.460 13 E N 1.060 121.251 120.200 -0.015 0.000 2.221 13 E HA 0.220 4.570 4.350 -0.000 0.000 0.268 13 E C -0.667 175.927 176.600 -0.010 0.000 0.933 13 E CA -0.714 55.680 56.400 -0.010 0.000 0.809 13 E CB 1.439 31.133 29.700 -0.010 0.000 1.190 13 E HN 0.519 nan 8.360 nan 0.000 0.406 14 T N -0.511 114.041 114.554 -0.003 0.000 2.831 14 T HA 0.281 4.631 4.350 -0.000 0.000 0.291 14 T C 1.109 175.806 174.700 -0.005 0.000 0.981 14 T CA 0.267 62.367 62.100 -0.001 0.000 1.174 14 T CB 0.372 69.243 68.868 0.005 0.000 0.929 14 T HN 0.834 nan 8.240 nan 0.000 0.532 15 G N 2.413 111.208 108.800 -0.008 0.000 2.232 15 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.226 15 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.226 15 G C 0.082 174.969 174.900 -0.021 0.000 0.996 15 G CA 0.026 45.120 45.100 -0.011 0.000 0.626 15 G HN 0.759 nan 8.290 nan 0.000 0.509 16 E N 0.118 120.302 120.200 -0.027 0.000 3.638 16 E HA 0.580 4.930 4.350 -0.000 0.000 0.289 16 E C -0.009 176.558 176.600 -0.054 0.000 1.464 16 E CA 0.312 56.690 56.400 -0.037 0.000 1.396 16 E CB 0.769 30.447 29.700 -0.036 0.000 1.303 16 E HN 0.176 nan 8.360 nan 0.000 0.785 17 S N -0.219 115.441 115.700 -0.066 0.000 2.569 17 S HA 0.588 5.058 4.470 -0.000 0.000 0.280 17 S C -1.577 172.956 174.600 -0.112 0.000 1.111 17 S CA -0.750 57.395 58.200 -0.092 0.000 0.887 17 S CB 0.844 63.998 63.200 -0.077 0.000 1.095 17 S HN 0.337 nan 8.310 nan 0.000 0.476 18 L N 2.628 123.756 121.223 -0.159 0.000 2.464 18 L HA 0.575 4.915 4.340 -0.000 0.000 0.266 18 L C -1.326 175.417 176.870 -0.211 0.000 0.965 18 L CA -0.300 54.430 54.840 -0.183 0.000 0.833 18 L CB 2.362 44.278 42.059 -0.238 0.000 1.296 18 L HN 0.709 nan 8.230 nan 0.000 0.405 19 T N 5.468 119.921 114.554 -0.168 0.000 2.864 19 T HA 0.516 4.866 4.350 -0.000 0.000 0.310 19 T C -0.070 174.548 174.700 -0.138 0.000 1.040 19 T CA -0.220 61.783 62.100 -0.161 0.000 0.977 19 T CB 0.643 69.446 68.868 -0.108 0.000 0.976 19 T HN 0.304 nan 8.240 nan 0.000 0.459 20 I N 3.660 124.125 120.570 -0.176 0.000 2.396 20 I HA 0.338 4.508 4.170 -0.000 0.000 0.292 20 I C 0.462 176.585 176.117 0.009 0.000 0.999 20 I CA -0.692 60.569 61.300 -0.064 0.000 1.310 20 I CB 0.809 38.797 38.000 -0.021 0.000 1.404 20 I HN 0.406 nan 8.210 nan 0.000 0.496 21 N N 4.967 123.677 118.700 0.016 0.000 2.321 21 N HA 0.469 5.209 4.740 -0.000 0.000 0.299 21 N C -1.601 173.845 175.510 -0.107 0.000 1.048 21 N CA -0.316 52.719 53.050 -0.025 0.000 0.836 21 N CB 2.198 40.662 38.487 -0.038 0.000 1.269 21 N HN 0.532 nan 8.380 nan 0.000 0.486 22 c N 2.075 120.494 118.600 -0.301 0.000 2.441 22 c HA 0.573 5.143 4.570 -0.000 0.000 0.318 22 c C -0.119 173.759 174.090 -0.353 0.000 1.222 22 c CA -0.726 55.307 56.329 -0.494 0.000 1.474 22 c CB 0.936 42.774 42.510 -1.120 0.000 2.125 22 c HN 0.359 nan 8.230 nan 0.000 0.479 23 V N 4.407 124.197 119.914 -0.206 0.000 2.444 23 V HA 0.358 4.478 4.120 -0.000 0.000 0.294 23 V C -0.112 175.890 176.094 -0.153 0.000 1.022 23 V CA -0.422 61.803 62.300 -0.124 0.000 0.850 23 V CB 1.681 33.417 31.823 -0.145 0.000 0.992 23 V HN 0.729 nan 8.190 nan 0.000 0.426 24 L N 6.393 127.600 121.223 -0.027 0.000 2.454 24 L HA 0.335 4.675 4.340 -0.000 0.000 0.284 24 L C 0.595 177.350 176.870 -0.193 0.000 1.139 24 L CA 0.104 54.917 54.840 -0.046 0.000 0.911 24 L CB -0.176 41.951 42.059 0.113 0.000 1.262 24 L HN 0.604 nan 8.230 nan 0.000 0.453 25 R N 2.801 123.016 120.500 -0.475 0.000 2.368 25 R HA 0.275 4.615 4.340 -0.000 0.000 0.302 25 R C -0.383 175.706 176.300 -0.350 0.000 1.002 25 R CA -0.872 54.891 56.100 -0.560 0.000 0.929 25 R CB 0.975 30.613 30.300 -1.104 0.000 1.073 25 R HN 0.432 nan 8.270 nan 0.000 0.464 26 D N 0.034 120.362 120.400 -0.120 0.000 2.835 26 D HA -0.147 4.493 4.640 -0.000 0.000 0.230 26 D C -0.907 175.376 176.300 -0.030 0.000 1.130 26 D CA 1.297 55.299 54.000 0.003 0.000 0.738 26 D CB -0.788 40.112 40.800 0.165 0.000 1.090 26 D HN 0.748 nan 8.370 nan 0.000 0.433 27 A N 0.216 122.993 122.820 -0.072 0.000 2.276 27 A HA 0.574 4.894 4.320 -0.000 0.000 0.300 27 A C 1.322 178.828 177.584 -0.131 0.000 1.235 27 A CA 0.284 52.243 52.037 -0.130 0.000 0.867 27 A CB 0.793 19.733 19.000 -0.101 0.000 1.137 27 A HN 0.300 nan 8.150 nan 0.000 0.527 28 S N 2.465 118.059 115.700 -0.177 0.000 2.524 28 S HA 0.226 4.696 4.470 -0.000 0.000 0.216 28 S C 0.320 174.813 174.600 -0.178 0.000 0.987 28 S CA 0.099 58.211 58.200 -0.146 0.000 0.909 28 S CB -0.401 62.720 63.200 -0.131 0.000 0.781 28 S HN 0.535 nan 8.310 nan 0.000 0.521 29 L N 1.996 123.043 121.223 -0.293 0.000 2.317 29 L HA 0.551 4.891 4.340 -0.000 0.000 0.281 29 L C -0.075 176.733 176.870 -0.103 0.000 1.024 29 L CA -0.788 53.883 54.840 -0.282 0.000 0.810 29 L CB 1.650 43.372 42.059 -0.562 0.000 1.240 29 L HN 0.057 nan 8.230 nan 0.000 0.427 30 E N 2.632 122.846 120.200 0.023 0.000 2.344 30 E HA 0.113 4.463 4.350 -0.000 0.000 0.270 30 E C -0.709 176.030 176.600 0.232 0.000 1.021 30 E CA -0.488 55.971 56.400 0.098 0.000 0.887 30 E CB 0.865 30.600 29.700 0.058 0.000 0.997 30 E HN 0.294 nan 8.360 nan 0.000 0.429 31 L N 4.793 126.133 121.223 0.196 0.000 2.615 31 L HA 0.064 4.404 4.340 -0.000 0.000 0.271 31 L C 0.723 177.621 176.870 0.048 0.000 1.183 31 L CA 0.767 55.668 54.840 0.101 0.000 0.933 31 L CB 0.423 42.485 42.059 0.004 0.000 1.199 31 L HN 0.604 nan 8.230 nan 0.000 0.487 32 K N 2.281 122.702 120.400 0.034 0.000 2.329 32 K HA 0.244 4.564 4.320 -0.000 0.000 0.198 32 K C -0.063 176.533 176.600 -0.007 0.000 1.085 32 K CA 0.645 56.950 56.287 0.030 0.000 0.961 32 K CB 0.301 32.842 32.500 0.068 0.000 0.971 32 K HN 0.749 nan 8.250 nan 0.000 0.502 33 D N -1.449 118.941 120.400 -0.017 0.000 2.615 33 D HA 0.339 4.979 4.640 -0.000 0.000 0.267 33 D C -1.361 174.939 176.300 0.001 0.000 1.236 33 D CA -0.152 53.842 54.000 -0.010 0.000 0.839 33 D CB 2.003 42.782 40.800 -0.034 0.000 1.380 33 D HN 0.149 nan 8.370 nan 0.000 0.433 34 T N -2.064 112.502 114.554 0.021 0.000 2.883 34 T HA 0.842 5.192 4.350 -0.000 0.000 0.301 34 T C -0.147 174.660 174.700 0.177 0.000 1.158 34 T CA -0.872 61.178 62.100 -0.085 0.000 1.007 34 T CB 1.842 70.451 68.868 -0.432 0.000 1.186 34 T HN 0.418 nan 8.240 nan 0.000 0.499 35 G N -0.336 108.537 108.800 0.122 0.000 2.659 35 G HA2 0.633 4.593 3.960 -0.000 0.000 0.296 35 G HA3 0.633 4.593 3.960 -0.000 0.000 0.296 35 G C -2.321 172.376 174.900 -0.338 0.000 1.369 35 G CA -1.006 44.123 45.100 0.047 0.000 0.937 35 G HN 0.681 nan 8.290 nan 0.000 0.485 36 W N -0.294 120.730 121.300 -0.460 0.000 2.936 36 W HA 0.726 5.386 4.660 0.000 0.000 0.338 36 W C -1.401 174.744 176.519 -0.623 0.000 1.121 36 W CA -0.682 56.479 57.345 -0.306 0.000 1.209 36 W CB 2.231 31.694 29.460 0.006 0.000 1.420 36 W HN 0.485 nan 8.180 nan 0.000 0.516 37 Y N 1.062 121.572 120.300 0.350 0.000 2.513 37 Y HA 0.531 5.081 4.550 0.000 0.000 0.340 37 Y C -0.137 175.800 175.900 0.061 0.000 1.055 37 Y CA -1.666 56.537 58.100 0.171 0.000 1.020 37 Y CB 2.128 40.649 38.460 0.102 0.000 1.301 37 Y HN 0.415 nan 8.280 nan 0.000 0.453 38 R N -0.018 120.522 120.500 0.066 0.000 2.740 38 R HA 0.855 5.195 4.340 -0.000 0.000 0.282 38 R C -1.502 174.744 176.300 -0.091 0.000 0.969 38 R CA -0.715 55.257 56.100 -0.214 0.000 0.918 38 R CB 1.888 31.814 30.300 -0.623 0.000 1.175 38 R HN 0.591 nan 8.270 nan 0.000 0.464 39 T N 3.504 117.994 114.554 -0.107 0.000 2.821 39 T HA 0.270 4.620 4.350 -0.000 0.000 0.307 39 T C -0.697 173.964 174.700 -0.066 0.000 1.034 39 T CA -0.779 61.289 62.100 -0.053 0.000 0.953 39 T CB 0.693 69.551 68.868 -0.017 0.000 0.968 39 T HN 0.447 nan 8.240 nan 0.000 0.462 40 K N 2.853 123.224 120.400 -0.050 0.000 2.326 40 K HA 0.319 4.639 4.320 -0.000 0.000 0.275 40 K C 0.072 176.672 176.600 -0.001 0.000 1.018 40 K CA -0.520 55.755 56.287 -0.019 0.000 0.962 40 K CB 1.044 33.542 32.500 -0.005 0.000 0.953 40 K HN 0.471 nan 8.250 nan 0.000 0.475 41 L N 1.825 123.055 121.223 0.013 0.000 2.453 41 L HA 0.008 4.348 4.340 -0.000 0.000 0.272 41 L C 1.368 178.245 176.870 0.013 0.000 1.182 41 L CA 0.933 55.782 54.840 0.015 0.000 0.858 41 L CB 0.427 42.498 42.059 0.021 0.000 1.120 41 L HN 1.138 nan 8.230 nan 0.000 0.474 42 G N 1.988 110.794 108.800 0.010 0.000 2.953 42 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.201 42 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.201 42 G C 0.235 175.139 174.900 0.006 0.000 1.501 42 G CA 0.092 45.197 45.100 0.008 0.000 1.094 42 G HN 0.597 nan 8.290 nan 0.000 0.555 43 S N 0.542 116.245 115.700 0.004 0.000 2.672 43 S HA 0.629 5.099 4.470 -0.000 0.000 0.276 43 S C 1.324 175.924 174.600 0.000 0.000 1.207 43 S CA 1.022 59.223 58.200 0.002 0.000 1.002 43 S CB 1.431 64.632 63.200 0.002 0.000 0.998 43 S HN 1.225 nan 8.310 nan 0.000 0.542 44 T N -0.355 114.198 114.554 -0.001 0.000 3.016 44 T HA 0.175 4.525 4.350 -0.000 0.000 0.271 44 T C 0.187 174.883 174.700 -0.006 0.000 0.968 44 T CA -0.377 61.722 62.100 -0.003 0.000 0.891 44 T CB -0.675 68.191 68.868 -0.002 0.000 1.149 44 T HN 0.678 nan 8.240 nan 0.000 0.524 45 N N 1.738 120.436 118.700 -0.004 0.000 2.513 45 N HA 0.112 4.852 4.740 -0.000 0.000 0.268 45 N C -0.609 174.902 175.510 0.002 0.000 1.180 45 N CA -0.321 52.726 53.050 -0.005 0.000 0.948 45 N CB 0.576 39.061 38.487 -0.003 0.000 1.083 45 N HN 0.298 nan 8.380 nan 0.000 0.455 46 E N 1.265 121.465 120.200 0.001 0.000 2.115 46 E HA 0.073 4.423 4.350 -0.000 0.000 0.282 46 E C -0.709 175.935 176.600 0.074 0.000 0.987 46 E CA -0.755 55.659 56.400 0.024 0.000 0.797 46 E CB 0.535 30.229 29.700 -0.011 0.000 1.086 46 E HN 0.546 nan 8.360 nan 0.000 0.397 47 Q N 1.719 121.576 119.800 0.095 0.000 2.267 47 Q HA 0.156 4.496 4.340 -0.000 0.000 0.255 47 Q C -0.476 175.657 176.000 0.221 0.000 0.923 47 Q CA -0.211 55.664 55.803 0.119 0.000 0.925 47 Q CB 1.839 30.614 28.738 0.062 0.000 1.195 47 Q HN 0.368 nan 8.270 nan 0.000 0.417 48 S N 2.843 118.690 115.700 0.244 0.000 2.481 48 S HA 0.273 4.743 4.470 -0.000 0.000 0.276 48 S C 0.319 174.973 174.600 0.090 0.000 1.247 48 S CA -0.496 57.839 58.200 0.225 0.000 1.053 48 S CB 0.012 63.344 63.200 0.219 0.000 0.925 48 S HN 0.402 nan 8.310 nan 0.000 0.491 49 I N 4.034 124.643 120.570 0.065 0.000 2.696 49 I HA 0.077 4.247 4.170 -0.000 0.000 0.284 49 I C 0.470 176.613 176.117 0.043 0.000 1.129 49 I CA 0.023 61.380 61.300 0.095 0.000 1.410 49 I CB 1.101 39.244 38.000 0.239 0.000 1.399 49 I HN 0.480 nan 8.210 nan 0.000 0.579 50 S N 6.739 122.425 115.700 -0.023 0.000 2.423 50 S HA 0.389 4.859 4.470 -0.000 0.000 0.317 50 S C -0.017 174.550 174.600 -0.055 0.000 1.065 50 S CA -0.609 57.563 58.200 -0.046 0.000 1.111 50 S CB 0.161 63.310 63.200 -0.085 0.000 0.968 50 S HN 0.233 nan 8.310 nan 0.000 0.474 51 I N 3.565 124.146 120.570 0.019 0.000 2.587 51 I HA 0.449 4.619 4.170 -0.000 0.000 0.284 51 I C 1.025 177.151 176.117 0.014 0.000 1.134 51 I CA 0.677 62.006 61.300 0.048 0.000 1.410 51 I CB -0.687 37.348 38.000 0.059 0.000 1.392 51 I HN 0.811 nan 8.210 nan 0.000 0.545 52 G N 3.054 111.866 108.800 0.021 0.000 2.368 52 G HA2 0.503 4.463 3.960 -0.000 0.000 0.301 52 G HA3 0.503 4.463 3.960 -0.000 0.000 0.301 52 G C -0.162 174.736 174.900 -0.003 0.000 1.640 52 G CA 0.201 45.299 45.100 -0.003 0.000 0.941 52 G HN 1.079 nan 8.290 nan 0.000 0.695 53 G N 1.143 109.948 108.800 0.008 0.000 2.543 53 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.286 53 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.286 53 G C 1.261 176.201 174.900 0.068 0.000 1.153 53 G CA 1.042 46.154 45.100 0.019 0.000 0.968 53 G HN 1.285 nan 8.290 nan 0.000 0.544 54 R N -0.067 120.513 120.500 0.133 0.000 2.316 54 R HA 0.123 4.463 4.340 -0.000 0.000 0.202 54 R C 0.331 176.774 176.300 0.238 0.000 1.029 54 R CA 0.665 56.874 56.100 0.182 0.000 1.018 54 R CB -0.013 30.421 30.300 0.223 0.000 0.888 54 R HN 0.494 nan 8.270 nan 0.000 0.471 55 Y N 0.582 120.835 120.300 -0.078 0.000 2.491 55 Y HA 0.293 4.843 4.550 -0.000 0.000 0.334 55 Y C -0.364 175.464 175.900 -0.120 0.000 0.969 55 Y CA -0.988 57.041 58.100 -0.119 0.000 1.241 55 Y CB 1.436 39.835 38.460 -0.102 0.000 1.105 55 Y HN -0.284 nan 8.280 nan 0.000 0.503 56 V N 4.073 123.955 119.914 -0.053 0.000 2.407 56 V HA 0.233 4.353 4.120 -0.000 0.000 0.291 56 V C -0.346 175.691 176.094 -0.096 0.000 1.018 56 V CA -0.892 61.378 62.300 -0.051 0.000 0.842 56 V CB 1.644 33.440 31.823 -0.045 0.000 0.996 56 V HN 0.690 nan 8.190 nan 0.000 0.426 57 E N 2.649 122.823 120.200 -0.043 0.000 2.166 57 E HA 0.544 4.894 4.350 -0.000 0.000 0.275 57 E C -1.009 175.631 176.600 0.066 0.000 0.941 57 E CA -0.443 55.954 56.400 -0.004 0.000 0.784 57 E CB 1.686 31.428 29.700 0.070 0.000 1.115 57 E HN 0.665 nan 8.360 nan 0.000 0.399 58 T N 2.902 117.516 114.554 0.101 0.000 2.770 58 T HA 0.362 4.712 4.350 -0.000 0.000 0.283 58 T C -0.588 174.233 174.700 0.203 0.000 0.988 58 T CA -0.576 61.593 62.100 0.115 0.000 0.957 58 T CB 1.197 70.109 68.868 0.072 0.000 0.930 58 T HN 0.173 nan 8.240 nan 0.000 0.443 59 V N 3.821 123.837 119.914 0.170 0.000 2.417 59 V HA 0.510 4.630 4.120 -0.000 0.000 0.291 59 V C -0.108 176.058 176.094 0.119 0.000 1.024 59 V CA -0.979 61.429 62.300 0.179 0.000 0.861 59 V CB 1.593 33.478 31.823 0.104 0.000 0.985 59 V HN 0.813 nan 8.190 nan 0.000 0.436 60 N N 3.776 122.552 118.700 0.127 0.000 2.626 60 N HA 0.326 5.066 4.740 -0.000 0.000 0.242 60 N C 0.873 176.427 175.510 0.074 0.000 1.005 60 N CA -0.470 52.631 53.050 0.084 0.000 0.905 60 N CB 1.078 39.610 38.487 0.076 0.000 1.128 60 N HN 0.560 nan 8.380 nan 0.000 0.512 61 K N 1.583 122.013 120.400 0.050 0.000 2.063 61 K HA -0.096 4.224 4.320 -0.000 0.000 0.208 61 K C 1.734 178.359 176.600 0.041 0.000 1.048 61 K CA 1.381 57.692 56.287 0.039 0.000 0.928 61 K CB -0.206 32.311 32.500 0.029 0.000 0.713 61 K HN 0.591 nan 8.250 nan 0.000 0.442 62 G N 1.827 110.649 108.800 0.037 0.000 2.574 62 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.220 62 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.220 62 G C 1.535 176.453 174.900 0.031 0.000 1.173 62 G CA 1.648 46.766 45.100 0.030 0.000 0.772 62 G HN 0.470 nan 8.290 nan 0.000 0.585 63 S N -0.464 115.259 115.700 0.038 0.000 2.577 63 S HA 0.224 4.694 4.470 -0.000 0.000 0.219 63 S C 0.795 175.424 174.600 0.048 0.000 0.962 63 S CA 0.537 58.758 58.200 0.035 0.000 0.921 63 S CB -0.095 63.124 63.200 0.033 0.000 0.789 63 S HN 0.495 nan 8.310 nan 0.000 0.497 64 K N 1.458 121.898 120.400 0.066 0.000 3.156 64 K HA -0.163 4.157 4.320 -0.000 0.000 0.266 64 K C -0.138 176.556 176.600 0.156 0.000 0.966 64 K CA 0.828 57.171 56.287 0.094 0.000 0.719 64 K CB -2.579 29.966 32.500 0.075 0.000 1.333 64 K HN 0.773 nan 8.250 nan 0.000 0.468 65 S N 0.106 115.927 115.700 0.202 0.000 2.627 65 S HA 0.887 5.357 4.470 -0.000 0.000 0.283 65 S C -0.658 174.200 174.600 0.430 0.000 1.127 65 S CA -0.964 57.390 58.200 0.256 0.000 0.863 65 S CB 2.166 65.425 63.200 0.097 0.000 1.121 65 S HN 0.546 nan 8.310 nan 0.000 0.479 66 F N -1.522 118.469 119.950 0.068 0.000 2.703 66 F HA 0.834 5.361 4.527 -0.000 0.000 0.308 66 F C -1.069 174.889 175.800 0.264 0.000 1.126 66 F CA -0.615 57.472 58.000 0.145 0.000 0.959 66 F CB 1.030 40.120 39.000 0.150 0.000 1.297 66 F HN 0.993 nan 8.300 nan 0.000 0.441 67 S N 2.198 118.092 115.700 0.322 0.000 2.536 67 S HA 0.741 5.211 4.470 -0.000 0.000 0.271 67 S C -1.776 172.813 174.600 -0.019 0.000 1.134 67 S CA -0.823 57.485 58.200 0.180 0.000 0.897 67 S CB 1.718 64.940 63.200 0.037 0.000 1.094 67 S HN 1.037 nan 8.310 nan 0.000 0.473 68 L N 2.407 123.342 121.223 -0.481 0.000 2.312 68 L HA 0.592 4.932 4.340 -0.000 0.000 0.281 68 L C 0.344 176.939 176.870 -0.458 0.000 1.070 68 L CA -0.560 53.830 54.840 -0.751 0.000 0.805 68 L CB 1.275 42.495 42.059 -1.398 0.000 1.174 68 L HN 0.786 nan 8.230 nan 0.000 0.434 69 R N 4.325 124.605 120.500 -0.367 0.000 2.409 69 R HA 0.529 4.869 4.340 -0.000 0.000 0.313 69 R C -1.246 174.847 176.300 -0.346 0.000 0.953 69 R CA -0.590 55.331 56.100 -0.297 0.000 0.849 69 R CB 1.114 31.307 30.300 -0.180 0.000 1.171 69 R HN 0.532 nan 8.270 nan 0.000 0.458 70 I N 3.932 124.257 120.570 -0.409 0.000 2.312 70 I HA 0.210 4.380 4.170 -0.000 0.000 0.290 70 I C 0.199 176.176 176.117 -0.232 0.000 1.008 70 I CA -0.234 60.809 61.300 -0.430 0.000 1.226 70 I CB 1.750 39.371 38.000 -0.631 0.000 1.371 70 I HN 0.621 nan 8.210 nan 0.000 0.468 71 S N 2.951 118.569 115.700 -0.138 0.000 2.722 71 S HA 0.392 4.862 4.470 -0.000 0.000 0.292 71 S C -0.157 174.417 174.600 -0.043 0.000 1.135 71 S CA -0.823 57.330 58.200 -0.079 0.000 1.003 71 S CB 1.317 64.486 63.200 -0.052 0.000 1.067 71 S HN 0.779 nan 8.310 nan 0.000 0.546 72 D N -0.020 120.362 120.400 -0.030 0.000 2.980 72 D HA -0.188 4.452 4.640 -0.000 0.000 0.218 72 D C -0.786 175.512 176.300 -0.004 0.000 1.225 72 D CA 0.380 54.373 54.000 -0.012 0.000 0.804 72 D CB -1.438 39.362 40.800 0.000 0.000 0.906 72 D HN 0.581 nan 8.370 nan 0.000 0.396 73 L N 2.473 123.685 121.223 -0.019 0.000 2.426 73 L HA 0.296 4.635 4.340 -0.000 0.000 0.271 73 L C 1.404 178.281 176.870 0.012 0.000 1.169 73 L CA -0.058 54.773 54.840 -0.014 0.000 0.836 73 L CB 0.521 42.557 42.059 -0.037 0.000 1.112 73 L HN 0.208 nan 8.230 nan 0.000 0.465 74 R N 1.704 122.225 120.500 0.034 0.000 2.892 74 R HA 0.270 4.610 4.340 -0.000 0.000 0.265 74 R C 0.794 177.123 176.300 0.049 0.000 1.025 74 R CA -0.612 55.514 56.100 0.042 0.000 0.982 74 R CB 1.370 31.704 30.300 0.056 0.000 1.185 74 R HN 0.510 nan 8.270 nan 0.000 0.484 75 V N -1.284 118.655 119.914 0.042 0.000 2.759 75 V HA -0.086 4.034 4.120 -0.000 0.000 0.256 75 V C 1.210 177.340 176.094 0.060 0.000 1.080 75 V CA 1.394 63.721 62.300 0.044 0.000 1.101 75 V CB -0.353 31.490 31.823 0.032 0.000 0.698 75 V HN 0.521 nan 8.190 nan 0.000 0.477 76 E N 0.739 120.979 120.200 0.066 0.000 2.478 76 E HA -0.084 4.266 4.350 -0.000 0.000 0.198 76 E C 1.460 178.135 176.600 0.125 0.000 1.046 76 E CA 0.874 57.321 56.400 0.078 0.000 0.870 76 E CB -0.259 29.479 29.700 0.063 0.000 0.818 76 E HN 0.705 nan 8.360 nan 0.000 0.527 77 D N 0.173 120.662 120.400 0.149 0.000 2.347 77 D HA 0.008 4.648 4.640 -0.000 0.000 0.213 77 D C 0.201 176.659 176.300 0.264 0.000 0.985 77 D CA 0.226 54.368 54.000 0.236 0.000 0.879 77 D CB 0.143 41.042 40.800 0.164 0.000 0.919 77 D HN -0.106 nan 8.370 nan 0.000 0.526 78 S N 0.015 115.812 115.700 0.162 0.000 2.560 78 S HA 0.481 4.951 4.470 -0.000 0.000 0.284 78 S C 0.737 175.422 174.600 0.142 0.000 1.327 78 S CA 0.248 58.536 58.200 0.147 0.000 1.055 78 S CB 1.277 64.529 63.200 0.086 0.000 0.868 78 S HN 0.422 nan 8.310 nan 0.000 0.506 79 G N 1.310 110.199 108.800 0.148 0.000 2.347 79 G HA2 0.221 4.181 3.960 -0.000 0.000 0.321 79 G HA3 0.221 4.181 3.960 -0.000 0.000 0.321 79 G C -1.166 173.794 174.900 0.100 0.000 1.412 79 G CA -1.070 44.064 45.100 0.056 0.000 0.990 79 G HN 0.622 nan 8.290 nan 0.000 0.637 80 T N 1.371 115.926 114.554 0.001 0.000 2.743 80 T HA 0.564 4.914 4.350 -0.000 0.000 0.292 80 T C -0.621 174.086 174.700 0.012 0.000 0.972 80 T CA 0.102 62.254 62.100 0.087 0.000 0.967 80 T CB 0.486 69.394 68.868 0.066 0.000 0.926 80 T HN 0.382 nan 8.240 nan 0.000 0.459 81 Y N 2.341 122.720 120.300 0.131 0.000 2.323 81 Y HA 0.465 5.015 4.550 0.000 0.000 0.331 81 Y C 0.940 176.974 175.900 0.224 0.000 1.092 81 Y CA -0.754 57.471 58.100 0.207 0.000 1.150 81 Y CB 1.188 39.776 38.460 0.213 0.000 1.200 81 Y HN 0.306 nan 8.280 nan 0.000 0.472 82 K N 3.385 124.008 120.400 0.371 0.000 2.471 82 K HA 0.489 4.809 4.320 -0.000 0.000 0.252 82 K C -1.072 175.625 176.600 0.161 0.000 0.938 82 K CA -0.775 55.658 56.287 0.242 0.000 0.796 82 K CB 1.613 34.214 32.500 0.168 0.000 1.161 82 K HN 0.800 nan 8.250 nan 0.000 0.425 83 c N 0.693 119.136 118.600 -0.262 0.000 2.362 83 c HA 0.633 5.203 4.570 -0.000 0.000 0.363 83 c C -0.143 173.785 174.090 -0.270 0.000 1.220 83 c CA -0.561 55.274 56.329 -0.823 0.000 2.379 83 c CB 0.528 42.019 42.510 -1.698 0.000 2.351 83 c HN 0.951 nan 8.230 nan 0.000 0.582 84 Q N 0.853 120.541 119.800 -0.187 0.000 2.309 84 Q HA 0.603 4.943 4.340 -0.000 0.000 0.273 84 Q C -0.964 174.785 176.000 -0.418 0.000 1.040 84 Q CA -0.362 55.313 55.803 -0.213 0.000 0.834 84 Q CB 1.994 30.604 28.738 -0.214 0.000 1.345 84 Q HN 1.218 nan 8.270 nan 0.000 0.414 85 A N 3.056 125.575 122.820 -0.501 0.000 2.327 85 A HA 0.710 5.030 4.320 -0.000 0.000 0.283 85 A C -1.288 175.651 177.584 -1.075 0.000 1.127 85 A CA -0.177 51.417 52.037 -0.739 0.000 0.810 85 A CB 0.199 18.847 19.000 -0.587 0.000 1.066 85 A HN 0.578 nan 8.150 nan 0.000 0.492 86 F N 0.806 120.420 119.950 -0.559 0.000 2.493 86 F HA 0.468 4.995 4.527 -0.000 0.000 0.329 86 F C -0.490 175.053 175.800 -0.427 0.000 1.126 86 F CA -0.237 57.502 58.000 -0.436 0.000 0.937 86 F CB 1.418 40.297 39.000 -0.202 0.000 1.146 86 F HN 0.515 nan 8.300 nan 0.000 0.442 87 Y N 0.635 121.070 120.300 0.224 0.000 2.352 87 Y HA 0.395 4.945 4.550 -0.000 0.000 0.326 87 Y C 0.672 176.660 175.900 0.146 0.000 1.166 87 Y CA -1.002 57.191 58.100 0.155 0.000 1.182 87 Y CB 1.531 40.084 38.460 0.156 0.000 1.216 87 Y HN 0.580 nan 8.280 nan 0.000 0.474 88 S N 3.027 118.877 115.700 0.250 0.000 2.548 88 S HA 0.378 4.848 4.470 -0.000 0.000 0.277 88 S C -0.973 173.697 174.600 0.116 0.000 1.315 88 S CA -0.639 57.651 58.200 0.150 0.000 1.050 88 S CB 0.788 64.045 63.200 0.095 0.000 0.918 88 S HN 0.587 nan 8.310 nan 0.000 0.497 89 L N 5.282 126.553 121.223 0.081 0.000 2.417 89 L HA 0.501 4.841 4.340 -0.000 0.000 0.259 89 L C -2.434 174.416 176.870 -0.033 0.000 1.023 89 L CA -2.054 52.793 54.840 0.012 0.000 0.901 89 L CB 1.412 43.493 42.059 0.037 0.000 1.227 89 L HN 0.549 nan 8.230 nan 0.000 0.454 90 P HA 0.092 nan 4.420 nan 0.000 0.266 90 P C -0.797 176.449 177.300 -0.091 0.000 1.195 90 P CA -0.213 62.848 63.100 -0.065 0.000 0.768 90 P CB 0.766 32.442 31.700 -0.039 0.000 0.838 91 L N 1.490 122.632 121.223 -0.134 0.000 2.307 91 L HA 0.494 4.834 4.340 -0.000 0.000 0.282 91 L C 0.843 177.686 176.870 -0.045 0.000 1.051 91 L CA -0.427 54.344 54.840 -0.115 0.000 0.804 91 L CB 0.983 42.916 42.059 -0.210 0.000 1.197 91 L HN 0.223 nan 8.230 nan 0.000 0.431 92 R N 1.799 122.285 120.500 -0.023 0.000 3.457 92 R HA -0.011 4.329 4.340 -0.000 0.000 0.218 92 R C -0.771 175.540 176.300 0.018 0.000 1.833 92 R CA 0.442 56.539 56.100 -0.005 0.000 1.554 92 R CB -0.410 29.884 30.300 -0.009 0.000 1.143 92 R HN 0.943 nan 8.270 nan 0.000 0.557 93 D N -2.166 118.262 120.400 0.047 0.000 2.574 93 D HA 0.038 4.678 4.640 -0.000 0.000 0.166 93 D C 0.252 176.590 176.300 0.063 0.000 1.445 93 D CA 0.146 54.182 54.000 0.060 0.000 1.453 93 D CB -0.181 40.679 40.800 0.100 0.000 1.814 93 D HN 0.012 nan 8.370 nan 0.000 0.327 94 Y N 1.460 121.738 120.300 -0.037 0.000 2.926 94 Y HA 0.080 4.630 4.550 -0.000 0.000 0.506 94 Y C 1.739 177.641 175.900 0.004 0.000 1.476 94 Y CA 1.207 59.313 58.100 0.011 0.000 2.159 94 Y CB 0.191 38.675 38.460 0.040 0.000 1.794 94 Y HN 0.062 nan 8.280 nan 0.000 0.668 95 N N -2.473 116.395 118.700 0.279 0.000 2.104 95 N HA 0.010 4.750 4.740 -0.000 0.000 0.227 95 N C -1.002 174.607 175.510 0.164 0.000 1.321 95 N CA -0.318 52.829 53.050 0.162 0.000 0.877 95 N CB -0.462 38.116 38.487 0.152 0.000 1.117 95 N HN 0.456 nan 8.380 nan 0.000 0.486 96 Y N 0.474 120.842 120.300 0.113 0.000 2.299 96 Y HA 0.754 5.304 4.550 -0.000 0.000 0.326 96 Y C -0.107 175.801 175.900 0.013 0.000 1.164 96 Y CA -1.226 56.899 58.100 0.041 0.000 1.234 96 Y CB 0.964 39.429 38.460 0.008 0.000 1.219 96 Y HN -0.167 nan 8.280 nan 0.000 0.497 97 S N 4.234 119.980 115.700 0.077 0.000 2.554 97 S HA 0.448 4.918 4.470 -0.000 0.000 0.278 97 S C -0.616 174.014 174.600 0.051 0.000 1.242 97 S CA -0.669 57.533 58.200 0.003 0.000 1.051 97 S CB 0.581 63.812 63.200 0.051 0.000 0.986 97 S HN 0.540 nan 8.310 nan 0.000 0.502 98 L N 2.913 124.134 121.223 -0.003 0.000 2.379 98 L HA 0.501 4.841 4.340 -0.000 0.000 0.269 98 L C -0.042 176.900 176.870 0.120 0.000 1.084 98 L CA -0.159 54.721 54.840 0.066 0.000 0.802 98 L CB 0.665 42.746 42.059 0.037 0.000 1.175 98 L HN 0.576 nan 8.230 nan 0.000 0.448 99 L N 2.513 123.816 121.223 0.133 0.000 2.334 99 L HA 0.356 4.696 4.340 -0.000 0.000 0.277 99 L C -1.077 175.951 176.870 0.264 0.000 1.075 99 L CA -0.293 54.647 54.840 0.168 0.000 0.804 99 L CB 1.119 43.224 42.059 0.076 0.000 1.174 99 L HN 0.444 nan 8.230 nan 0.000 0.438 100 F N 3.760 123.809 119.950 0.164 0.000 2.659 100 F HA 0.384 4.911 4.527 -0.000 0.000 0.342 100 F C 0.216 176.135 175.800 0.198 0.000 1.168 100 F CA -0.778 57.331 58.000 0.182 0.000 1.003 100 F CB 0.866 39.979 39.000 0.189 0.000 1.267 100 F HN 0.346 nan 8.300 nan 0.000 0.463 101 R N 3.589 123.933 120.500 -0.261 0.000 2.485 101 R HA 0.187 4.527 4.340 -0.000 0.000 0.304 101 R C 0.591 176.691 176.300 -0.333 0.000 0.934 101 R CA 0.755 56.708 56.100 -0.245 0.000 1.102 101 R CB 0.085 30.236 30.300 -0.248 0.000 0.906 101 R HN 0.891 nan 8.270 nan 0.000 0.407 102 G N 2.376 110.943 108.800 -0.388 0.000 2.532 102 G HA2 0.112 4.072 3.960 -0.000 0.000 0.291 102 G HA3 0.112 4.072 3.960 -0.000 0.000 0.291 102 G C -0.735 174.102 174.900 -0.105 0.000 1.349 102 G CA -0.556 44.467 45.100 -0.127 0.000 1.038 102 G HN 0.692 nan 8.290 nan 0.000 0.518 103 E N -0.809 119.421 120.200 0.050 0.000 2.374 103 E HA 0.379 4.729 4.350 -0.000 0.000 0.260 103 E C 0.011 176.591 176.600 -0.032 0.000 1.101 103 E CA -0.445 55.975 56.400 0.034 0.000 0.907 103 E CB 0.784 30.566 29.700 0.136 0.000 1.014 103 E HN 0.300 nan 8.360 nan 0.000 0.427 104 K N 1.029 121.416 120.400 -0.022 0.000 2.106 104 K HA 0.452 4.772 4.320 -0.000 0.000 0.246 104 K C -0.205 176.402 176.600 0.012 0.000 0.987 104 K CA -0.471 55.795 56.287 -0.035 0.000 0.904 104 K CB 1.367 33.841 32.500 -0.045 0.000 1.071 104 K HN 0.644 nan 8.250 nan 0.000 0.453 105 G N -0.094 108.701 108.800 -0.009 0.000 2.572 105 G HA2 0.301 4.261 3.960 -0.000 0.000 0.261 105 G HA3 0.301 4.261 3.960 -0.000 0.000 0.261 105 G C 0.583 175.512 174.900 0.048 0.000 1.197 105 G CA -0.005 45.103 45.100 0.013 0.000 0.870 105 G HN 0.707 nan 8.290 nan 0.000 0.548 106 A N -0.184 122.679 122.820 0.071 0.000 2.014 106 A HA 0.528 4.848 4.320 -0.000 0.000 0.218 106 A C 1.463 179.087 177.584 0.065 0.000 1.163 106 A CA 1.701 53.778 52.037 0.066 0.000 0.652 106 A CB -0.635 18.408 19.000 0.073 0.000 0.808 106 A HN 2.460 nan 8.150 nan 0.000 0.449 107 G N -3.293 105.554 108.800 0.079 0.000 2.362 107 G HA2 0.320 4.280 3.960 -0.000 0.000 0.656 107 G HA3 0.320 4.280 3.960 -0.000 0.000 0.656 107 G C -0.726 174.245 174.900 0.120 0.000 1.376 107 G CA -0.331 44.834 45.100 0.108 0.000 0.971 107 G HN 0.500 nan 8.290 nan 0.000 0.636 108 T N 0.840 115.497 114.554 0.171 0.000 2.847 108 T HA 0.685 5.035 4.350 -0.000 0.000 0.291 108 T C 0.367 175.177 174.700 0.183 0.000 0.998 108 T CA 0.489 62.680 62.100 0.151 0.000 0.967 108 T CB 1.471 70.422 68.868 0.138 0.000 0.954 108 T HN 1.741 nan 8.240 nan 0.000 0.441 109 A N 4.034 126.927 122.820 0.122 0.000 2.415 109 A HA 0.606 4.926 4.320 -0.000 0.000 0.309 109 A C -0.093 177.553 177.584 0.103 0.000 1.356 109 A CA -0.478 51.629 52.037 0.117 0.000 0.998 109 A CB -0.348 18.697 19.000 0.076 0.000 1.145 109 A HN 0.737 nan 8.150 nan 0.000 0.545 110 L N 2.741 124.054 121.223 0.149 0.000 2.325 110 L HA 0.705 5.044 4.340 -0.000 0.000 0.279 110 L C -0.005 176.919 176.870 0.090 0.000 1.054 110 L CA 0.541 55.439 54.840 0.096 0.000 0.804 110 L CB 1.858 43.960 42.059 0.072 0.000 1.200 110 L HN 0.449 nan 8.230 nan 0.000 0.436 111 T N 4.177 118.760 114.554 0.048 0.000 2.848 111 T HA 0.534 4.884 4.350 -0.000 0.000 0.285 111 T C -0.840 173.875 174.700 0.026 0.000 0.995 111 T CA -0.327 61.798 62.100 0.042 0.000 0.970 111 T CB 1.380 70.267 68.868 0.031 0.000 0.976 111 T HN 0.357 nan 8.240 nan 0.000 0.441 112 V N 4.942 124.875 119.914 0.031 0.000 2.271 112 V HA 0.303 4.423 4.120 -0.000 0.000 0.259 112 V C 0.452 176.558 176.094 0.019 0.000 1.030 112 V CA -0.858 61.453 62.300 0.019 0.000 0.957 112 V CB 0.087 31.922 31.823 0.021 0.000 1.186 112 V HN 0.700 nan 8.190 nan 0.000 0.471 113 K N 1.184 121.593 120.400 0.015 0.000 2.219 113 K HA 0.613 4.933 4.320 -0.000 0.000 0.258 113 K C 0.988 177.594 176.600 0.009 0.000 1.008 113 K CA 0.332 56.627 56.287 0.013 0.000 0.928 113 K CB 1.527 34.034 32.500 0.011 0.000 0.983 113 K HN 0.537 nan 8.250 nan 0.000 0.484 114 A N 1.453 124.278 122.820 0.009 0.000 3.819 114 A HA 0.284 4.604 4.320 -0.000 0.000 0.178 114 A C 0.771 178.358 177.584 0.005 0.000 1.817 114 A CA 0.640 52.681 52.037 0.007 0.000 1.119 114 A CB -0.730 18.274 19.000 0.008 0.000 1.166 114 A HN 0.692 nan 8.150 nan 0.000 0.392 115 A N -0.693 122.130 122.820 0.005 0.000 3.105 115 A HA 0.632 4.952 4.320 -0.000 0.000 0.272 115 A C 0.336 177.922 177.584 0.004 0.000 1.466 115 A CA 0.723 52.762 52.037 0.004 0.000 1.101 115 A CB -1.537 17.465 19.000 0.003 0.000 1.065 115 A HN 1.609 nan 8.150 nan 0.000 0.643 116 A N 0.000 122.823 122.820 0.005 0.000 2.254 116 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 116 A CA 0.000 52.040 52.037 0.006 0.000 0.836 116 A CB 0.000 19.004 19.000 0.007 0.000 0.831 116 A HN 0.000 nan 8.150 nan 0.000 0.486