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 2z8w_1_C DATA FIRST_RESID 1 DATA SEQUENCE AWVDQTPRTA TKETGESLTI NcVLRDASFE LKDTGWYRTK LGSTNEQSIS DATA SEQUENCE IGGRYVETVN KGSKSFSLRI SDLRVEDSGT YKcQAFYSLL 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 0.000 177.765 177.584 0.302 0.000 1.274 1 A CA 0.000 52.111 52.037 0.123 0.000 0.836 1 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 2 W N 0.187 121.506 121.300 0.031 0.000 3.248 2 W HA 0.610 5.270 4.660 0.000 0.000 0.311 2 W C -2.253 174.291 176.519 0.042 0.000 1.258 2 W CA -0.967 56.398 57.345 0.034 0.000 1.191 2 W CB 0.636 30.103 29.460 0.011 0.000 1.389 2 W HN 0.703 nan 8.180 nan 0.000 0.561 3 V N 3.071 123.018 119.914 0.054 0.000 2.364 3 V HA 0.077 4.197 4.120 -0.000 0.000 0.272 3 V C -0.166 175.862 176.094 -0.109 0.000 1.036 3 V CA 0.103 62.334 62.300 -0.115 0.000 0.880 3 V CB 0.961 32.775 31.823 -0.015 0.000 0.991 3 V HN 0.447 nan 8.190 nan 0.000 0.460 4 D N 4.755 124.912 120.400 -0.404 0.000 2.339 4 D HA 0.158 4.798 4.640 -0.000 0.000 0.241 4 D C -0.144 176.092 176.300 -0.107 0.000 1.183 4 D CA 0.108 53.974 54.000 -0.224 0.000 0.859 4 D CB 0.948 41.474 40.800 -0.457 0.000 1.067 4 D HN 0.623 nan 8.370 nan 0.000 0.484 5 Q N 2.517 122.320 119.800 0.005 0.000 2.307 5 Q HA 0.493 4.832 4.340 -0.000 0.000 0.262 5 Q C -0.872 175.143 176.000 0.026 0.000 0.961 5 Q CA -0.664 55.131 55.803 -0.013 0.000 0.882 5 Q CB 1.099 29.842 28.738 0.007 0.000 1.264 5 Q HN 0.553 nan 8.270 nan 0.000 0.446 6 T N 1.204 115.764 114.554 0.010 0.000 2.906 6 T HA 0.697 5.047 4.350 -0.000 0.000 0.295 6 T C -2.757 171.951 174.700 0.014 0.000 1.061 6 T CA -1.964 60.147 62.100 0.018 0.000 1.000 6 T CB 1.834 70.707 68.868 0.009 0.000 1.103 6 T HN 0.377 nan 8.240 nan 0.000 0.486 7 P HA 0.390 nan 4.420 nan 0.000 0.278 7 P C 0.394 177.712 177.300 0.030 0.000 1.258 7 P CA -0.767 62.343 63.100 0.015 0.000 0.811 7 P CB 1.414 33.116 31.700 0.003 0.000 1.063 8 R N -0.149 120.371 120.500 0.034 0.000 2.073 8 R HA 0.042 4.382 4.340 -0.000 0.000 0.229 8 R C 0.995 177.320 176.300 0.040 0.000 1.120 8 R CA 1.354 57.479 56.100 0.042 0.000 0.967 8 R CB -0.785 29.537 30.300 0.038 0.000 0.862 8 R HN 0.629 nan 8.270 nan 0.000 0.436 9 T N -1.803 112.768 114.554 0.029 0.000 2.893 9 T HA 0.754 5.103 4.350 -0.000 0.000 0.291 9 T C -1.011 173.698 174.700 0.014 0.000 1.028 9 T CA -0.928 61.188 62.100 0.027 0.000 0.995 9 T CB 2.445 71.327 68.868 0.024 0.000 1.051 9 T HN 0.180 nan 8.240 nan 0.000 0.470 10 A N 1.983 124.810 122.820 0.011 0.000 2.427 10 A HA 0.736 5.056 4.320 -0.000 0.000 0.298 10 A C -0.295 177.291 177.584 0.003 0.000 1.036 10 A CA -0.891 51.144 52.037 -0.003 0.000 0.701 10 A CB 1.666 20.651 19.000 -0.025 0.000 1.250 10 A HN 0.867 nan 8.150 nan 0.000 0.412 11 T N 3.759 118.314 114.554 0.001 0.000 2.809 11 T HA 0.485 4.835 4.350 -0.000 0.000 0.296 11 T C -0.356 174.343 174.700 -0.002 0.000 1.015 11 T CA -0.532 61.571 62.100 0.004 0.000 0.954 11 T CB 0.622 69.494 68.868 0.007 0.000 0.950 11 T HN 0.575 nan 8.240 nan 0.000 0.450 12 K N 2.187 122.585 120.400 -0.003 0.000 2.352 12 K HA 0.561 4.880 4.320 -0.000 0.000 0.240 12 K C -0.243 176.357 176.600 -0.000 0.000 1.017 12 K CA -0.916 55.367 56.287 -0.007 0.000 0.851 12 K CB 2.332 34.821 32.500 -0.018 0.000 1.261 12 K HN 0.527 nan 8.250 nan 0.000 0.451 13 E N 1.082 121.281 120.200 -0.001 0.000 2.221 13 E HA 0.186 4.536 4.350 -0.000 0.000 0.268 13 E C -0.602 176.000 176.600 0.003 0.000 0.933 13 E CA -0.692 55.710 56.400 0.003 0.000 0.809 13 E CB 1.602 31.303 29.700 0.002 0.000 1.190 13 E HN 0.593 nan 8.360 nan 0.000 0.406 14 T N -0.893 113.665 114.554 0.007 0.000 2.891 14 T HA 0.154 4.504 4.350 -0.000 0.000 0.296 14 T C 1.144 175.847 174.700 0.005 0.000 1.025 14 T CA 0.409 62.514 62.100 0.009 0.000 1.149 14 T CB 0.376 69.251 68.868 0.011 0.000 1.007 14 T HN 0.830 nan 8.240 nan 0.000 0.528 15 G N 2.235 111.039 108.800 0.006 0.000 2.268 15 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.240 15 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.240 15 G C 0.002 174.900 174.900 -0.003 0.000 1.010 15 G CA 0.197 45.298 45.100 0.002 0.000 0.618 15 G HN 0.906 nan 8.290 nan 0.000 0.516 16 E N 0.546 120.742 120.200 -0.006 0.000 2.397 16 E HA 0.572 4.922 4.350 -0.000 0.000 0.254 16 E C 0.145 176.733 176.600 -0.020 0.000 1.231 16 E CA 0.192 56.585 56.400 -0.012 0.000 0.954 16 E CB 0.657 30.349 29.700 -0.014 0.000 1.024 16 E HN 0.216 nan 8.360 nan 0.000 0.481 17 S N 0.423 116.107 115.700 -0.028 0.000 2.681 17 S HA 0.548 5.018 4.470 -0.000 0.000 0.299 17 S C -0.954 173.609 174.600 -0.062 0.000 1.113 17 S CA -0.751 57.424 58.200 -0.042 0.000 1.013 17 S CB 0.875 64.052 63.200 -0.038 0.000 1.076 17 S HN 0.274 nan 8.310 nan 0.000 0.534 18 L N 1.982 123.149 121.223 -0.094 0.000 2.470 18 L HA 0.496 4.836 4.340 -0.000 0.000 0.268 18 L C -1.380 175.402 176.870 -0.147 0.000 0.964 18 L CA -0.258 54.508 54.840 -0.123 0.000 0.839 18 L CB 2.110 44.065 42.059 -0.172 0.000 1.276 18 L HN 0.636 nan 8.230 nan 0.000 0.403 19 T N 5.874 120.358 114.554 -0.117 0.000 2.772 19 T HA 0.554 4.904 4.350 -0.000 0.000 0.288 19 T C 0.036 174.672 174.700 -0.106 0.000 0.994 19 T CA -0.222 61.809 62.100 -0.115 0.000 0.951 19 T CB 1.029 69.855 68.868 -0.070 0.000 0.933 19 T HN 0.345 nan 8.240 nan 0.000 0.447 20 I N 3.847 124.336 120.570 -0.136 0.000 2.359 20 I HA 0.369 4.539 4.170 -0.000 0.000 0.294 20 I C 0.322 176.459 176.117 0.034 0.000 0.987 20 I CA -0.770 60.505 61.300 -0.043 0.000 1.225 20 I CB 1.055 39.048 38.000 -0.011 0.000 1.366 20 I HN 0.429 nan 8.210 nan 0.000 0.466 21 N N 5.106 123.823 118.700 0.029 0.000 2.321 21 N HA 0.495 5.234 4.740 -0.000 0.000 0.299 21 N C -1.631 173.818 175.510 -0.101 0.000 1.048 21 N CA -0.298 52.743 53.050 -0.014 0.000 0.836 21 N CB 2.236 40.705 38.487 -0.029 0.000 1.269 21 N HN 0.539 nan 8.380 nan 0.000 0.486 22 c N 2.059 120.488 118.600 -0.285 0.000 2.441 22 c HA 0.610 5.180 4.570 -0.000 0.000 0.318 22 c C -0.212 173.624 174.090 -0.424 0.000 1.222 22 c CA -0.710 55.300 56.329 -0.530 0.000 1.474 22 c CB 0.999 42.802 42.510 -1.178 0.000 2.125 22 c HN 0.369 nan 8.230 nan 0.000 0.479 23 V N 4.134 123.878 119.914 -0.283 0.000 2.483 23 V HA 0.371 4.491 4.120 -0.000 0.000 0.297 23 V C -0.221 175.742 176.094 -0.218 0.000 1.027 23 V CA -0.456 61.737 62.300 -0.179 0.000 0.855 23 V CB 1.797 33.518 31.823 -0.171 0.000 0.995 23 V HN 0.793 nan 8.190 nan 0.000 0.424 24 L N 6.717 127.903 121.223 -0.061 0.000 2.385 24 L HA 0.454 4.794 4.340 -0.000 0.000 0.281 24 L C 0.116 176.856 176.870 -0.216 0.000 1.106 24 L CA 0.058 54.849 54.840 -0.082 0.000 0.856 24 L CB 0.096 42.215 42.059 0.100 0.000 1.186 24 L HN 0.686 nan 8.230 nan 0.000 0.453 25 R N 3.231 123.456 120.500 -0.459 0.000 2.778 25 R HA 0.258 4.597 4.340 -0.000 0.000 0.277 25 R C -0.252 175.886 176.300 -0.269 0.000 0.977 25 R CA -0.905 54.928 56.100 -0.445 0.000 0.950 25 R CB 1.090 30.957 30.300 -0.721 0.000 1.165 25 R HN 0.553 nan 8.270 nan 0.000 0.474 26 D N 0.066 120.413 120.400 -0.089 0.000 2.772 26 D HA -0.179 4.461 4.640 -0.000 0.000 0.233 26 D C -1.353 174.899 176.300 -0.080 0.000 1.143 26 D CA 1.115 55.115 54.000 0.001 0.000 0.700 26 D CB -0.591 40.319 40.800 0.182 0.000 1.076 26 D HN 0.730 nan 8.370 nan 0.000 0.430 27 A N -0.515 122.219 122.820 -0.145 0.000 2.317 27 A HA 0.662 4.982 4.320 -0.000 0.000 0.327 27 A C 1.243 178.629 177.584 -0.329 0.000 1.178 27 A CA 0.113 51.993 52.037 -0.262 0.000 0.817 27 A CB 1.472 20.345 19.000 -0.211 0.000 1.189 27 A HN 0.155 nan 8.150 nan 0.000 0.489 28 S N 1.067 116.406 115.700 -0.601 0.000 2.458 28 S HA 0.184 4.654 4.470 -0.000 0.000 0.223 28 S C 0.124 174.486 174.600 -0.396 0.000 1.019 28 S CA 0.508 58.376 58.200 -0.553 0.000 0.937 28 S CB -0.258 62.502 63.200 -0.732 0.000 0.788 28 S HN 0.595 nan 8.310 nan 0.000 0.511 29 F N 1.955 121.773 119.950 -0.220 0.000 2.411 29 F HA 0.673 5.200 4.527 -0.000 0.000 0.324 29 F C 0.678 176.422 175.800 -0.093 0.000 1.086 29 F CA -2.378 55.511 58.000 -0.185 0.000 1.028 29 F CB 0.130 38.950 39.000 -0.300 0.000 1.284 29 F HN -0.155 nan 8.300 nan 0.000 0.501 30 E N 0.310 120.627 120.200 0.194 0.000 2.349 30 E HA 0.368 4.718 4.350 -0.000 0.000 0.262 30 E C -1.221 175.497 176.600 0.197 0.000 1.088 30 E CA -0.612 55.871 56.400 0.139 0.000 0.899 30 E CB 0.886 30.650 29.700 0.106 0.000 1.044 30 E HN 0.475 nan 8.360 nan 0.000 0.420 31 L N 3.894 125.208 121.223 0.153 0.000 2.283 31 L HA 0.226 4.566 4.340 -0.000 0.000 0.287 31 L C 0.658 177.594 176.870 0.110 0.000 1.073 31 L CA 0.373 55.307 54.840 0.158 0.000 0.822 31 L CB 0.501 42.616 42.059 0.093 0.000 1.186 31 L HN 0.426 nan 8.230 nan 0.000 0.436 32 K N 2.211 122.697 120.400 0.143 0.000 2.056 32 K HA 0.153 4.473 4.320 -0.000 0.000 0.205 32 K C 0.127 176.748 176.600 0.036 0.000 1.035 32 K CA 0.748 57.094 56.287 0.099 0.000 0.955 32 K CB 0.254 32.836 32.500 0.136 0.000 0.769 32 K HN 0.758 nan 8.250 nan 0.000 0.447 33 D N -0.963 119.465 120.400 0.046 0.000 2.592 33 D HA 0.268 4.907 4.640 -0.000 0.000 0.263 33 D C -1.000 175.308 176.300 0.012 0.000 1.132 33 D CA -0.167 53.806 54.000 -0.045 0.000 0.996 33 D CB 2.165 42.849 40.800 -0.193 0.000 1.442 33 D HN 0.226 nan 8.370 nan 0.000 0.486 34 T N -2.494 112.019 114.554 -0.068 0.000 2.865 34 T HA 0.854 5.204 4.350 -0.000 0.000 0.294 34 T C -0.092 174.688 174.700 0.133 0.000 1.119 34 T CA -0.812 61.255 62.100 -0.056 0.000 1.007 34 T CB 1.868 70.498 68.868 -0.397 0.000 1.225 34 T HN 0.443 nan 8.240 nan 0.000 0.515 35 G N -0.850 108.088 108.800 0.229 0.000 2.698 35 G HA2 0.588 4.548 3.960 -0.000 0.000 0.293 35 G HA3 0.588 4.548 3.960 -0.000 0.000 0.293 35 G C -2.506 172.388 174.900 -0.011 0.000 1.437 35 G CA -1.006 44.226 45.100 0.220 0.000 0.852 35 G HN 0.695 nan 8.290 nan 0.000 0.499 36 W N -0.563 120.697 121.300 -0.067 0.000 2.936 36 W HA 0.753 5.413 4.660 -0.000 0.000 0.338 36 W C -1.273 175.042 176.519 -0.341 0.000 1.121 36 W CA -0.663 56.683 57.345 0.002 0.000 1.209 36 W CB 2.236 31.745 29.460 0.082 0.000 1.420 36 W HN 0.510 nan 8.180 nan 0.000 0.516 37 Y N 0.994 121.483 120.300 0.315 0.000 2.562 37 Y HA 0.646 5.196 4.550 -0.000 0.000 0.345 37 Y C -0.220 175.701 175.900 0.035 0.000 1.045 37 Y CA -1.561 56.621 58.100 0.137 0.000 1.028 37 Y CB 2.568 41.074 38.460 0.077 0.000 1.297 37 Y HN 0.239 nan 8.280 nan 0.000 0.463 38 R N 0.768 121.306 120.500 0.064 0.000 2.548 38 R HA 0.535 4.875 4.340 -0.000 0.000 0.280 38 R C -1.878 174.353 176.300 -0.114 0.000 1.061 38 R CA -0.506 55.462 56.100 -0.219 0.000 0.915 38 R CB 1.923 31.957 30.300 -0.444 0.000 1.210 38 R HN 0.802 nan 8.270 nan 0.000 0.442 39 T N 5.084 119.564 114.554 -0.124 0.000 2.893 39 T HA 0.249 4.599 4.350 -0.000 0.000 0.324 39 T C -0.195 174.461 174.700 -0.074 0.000 1.082 39 T CA -0.803 61.261 62.100 -0.060 0.000 0.983 39 T CB 0.746 69.603 68.868 -0.019 0.000 1.005 39 T HN 0.453 nan 8.240 nan 0.000 0.475 40 K N 2.893 123.254 120.400 -0.065 0.000 2.180 40 K HA 0.369 4.688 4.320 -0.000 0.000 0.251 40 K C 1.060 177.657 176.600 -0.004 0.000 1.014 40 K CA -0.800 55.467 56.287 -0.034 0.000 0.913 40 K CB 1.056 33.546 32.500 -0.016 0.000 1.008 40 K HN 0.271 nan 8.250 nan 0.000 0.490 41 L N 0.686 121.917 121.223 0.013 0.000 2.013 41 L HA -0.181 4.159 4.340 -0.000 0.000 0.212 41 L C 2.326 179.203 176.870 0.013 0.000 1.073 41 L CA 1.932 56.782 54.840 0.018 0.000 0.753 41 L CB -0.949 41.125 42.059 0.025 0.000 0.890 41 L HN 1.059 nan 8.230 nan 0.000 0.432 42 G N -1.602 107.205 108.800 0.012 0.000 2.776 42 G HA2 -0.036 3.923 3.960 -0.000 0.000 0.209 42 G HA3 -0.036 3.923 3.960 -0.000 0.000 0.209 42 G C 0.620 175.525 174.900 0.008 0.000 1.145 42 G CA 0.303 45.409 45.100 0.011 0.000 0.791 42 G HN 0.268 nan 8.290 nan 0.000 0.530 43 S N -2.038 113.666 115.700 0.006 0.000 2.667 43 S HA 0.544 5.013 4.470 -0.000 0.000 0.292 43 S C 0.887 175.489 174.600 0.003 0.000 1.126 43 S CA -0.307 57.896 58.200 0.005 0.000 0.881 43 S CB 1.661 64.863 63.200 0.005 0.000 1.132 43 S HN 0.018 nan 8.310 nan 0.000 0.492 44 T N 1.108 115.664 114.554 0.004 0.000 3.054 44 T HA 0.256 4.606 4.350 -0.000 0.000 0.255 44 T C 0.325 175.026 174.700 0.003 0.000 1.035 44 T CA -0.204 61.897 62.100 0.002 0.000 0.941 44 T CB -0.266 68.603 68.868 0.002 0.000 1.026 44 T HN 0.454 nan 8.240 nan 0.000 0.533 45 N N 2.918 121.621 118.700 0.006 0.000 2.500 45 N HA 0.093 4.833 4.740 -0.000 0.000 0.236 45 N C -0.683 174.839 175.510 0.020 0.000 1.022 45 N CA 0.040 53.097 53.050 0.012 0.000 0.935 45 N CB 0.870 39.366 38.487 0.015 0.000 1.147 45 N HN 0.426 nan 8.380 nan 0.000 0.512 46 E N 2.615 122.829 120.200 0.024 0.000 2.366 46 E HA -0.015 4.335 4.350 -0.000 0.000 0.266 46 E C -0.390 176.276 176.600 0.110 0.000 1.015 46 E CA 0.004 56.436 56.400 0.053 0.000 0.906 46 E CB 0.583 30.303 29.700 0.033 0.000 0.979 46 E HN 0.552 nan 8.360 nan 0.000 0.443 47 Q N 2.541 122.425 119.800 0.140 0.000 2.544 47 Q HA 0.307 4.647 4.340 -0.000 0.000 0.291 47 Q C -1.104 174.990 176.000 0.157 0.000 1.068 47 Q CA -0.891 55.010 55.803 0.163 0.000 0.785 47 Q CB 1.469 30.256 28.738 0.081 0.000 1.481 47 Q HN 0.387 nan 8.270 nan 0.000 0.430 48 S N 0.475 116.224 115.700 0.081 0.000 2.549 48 S HA 0.397 4.867 4.470 -0.000 0.000 0.279 48 S C 0.015 174.588 174.600 -0.045 0.000 1.321 48 S CA -0.518 57.619 58.200 -0.105 0.000 1.054 48 S CB -0.125 63.036 63.200 -0.065 0.000 0.899 48 S HN 0.435 nan 8.310 nan 0.000 0.497 49 I N 3.648 124.184 120.570 -0.056 0.000 2.331 49 I HA 0.163 4.333 4.170 -0.000 0.000 0.292 49 I C 0.512 176.684 176.117 0.092 0.000 0.998 49 I CA -0.297 61.056 61.300 0.088 0.000 1.267 49 I CB 1.633 39.732 38.000 0.166 0.000 1.386 49 I HN 0.462 nan 8.210 nan 0.000 0.476 50 S N 7.011 122.773 115.700 0.103 0.000 2.481 50 S HA 0.313 4.783 4.470 -0.000 0.000 0.276 50 S C 0.106 174.759 174.600 0.089 0.000 1.247 50 S CA -0.678 57.557 58.200 0.057 0.000 1.053 50 S CB -0.073 63.131 63.200 0.007 0.000 0.925 50 S HN 0.228 nan 8.310 nan 0.000 0.491 51 I N 4.362 124.974 120.570 0.071 0.000 2.496 51 I HA 0.537 4.707 4.170 -0.000 0.000 0.285 51 I C 1.058 177.179 176.117 0.006 0.000 1.080 51 I CA 0.323 61.663 61.300 0.066 0.000 1.404 51 I CB -0.102 37.935 38.000 0.062 0.000 1.403 51 I HN 0.787 nan 8.210 nan 0.000 0.539 52 G N 2.905 111.693 108.800 -0.021 0.000 2.337 52 G HA2 0.488 4.448 3.960 -0.000 0.000 0.310 52 G HA3 0.488 4.448 3.960 -0.000 0.000 0.310 52 G C -0.124 174.696 174.900 -0.134 0.000 1.534 52 G CA 0.180 45.241 45.100 -0.065 0.000 0.982 52 G HN 1.128 nan 8.290 nan 0.000 0.672 53 G N 0.590 109.324 108.800 -0.109 0.000 2.602 53 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.310 53 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.310 53 G C 1.310 176.148 174.900 -0.102 0.000 1.183 53 G CA 1.419 46.443 45.100 -0.126 0.000 0.979 53 G HN 1.337 nan 8.290 nan 0.000 0.545 54 R N -0.258 120.155 120.500 -0.145 0.000 2.193 54 R HA 0.098 4.438 4.340 -0.000 0.000 0.213 54 R C 0.287 176.678 176.300 0.151 0.000 1.055 54 R CA 0.866 56.957 56.100 -0.015 0.000 0.995 54 R CB -0.018 30.291 30.300 0.015 0.000 0.893 54 R HN 0.433 nan 8.270 nan 0.000 0.459 55 Y N 0.887 121.142 120.300 -0.075 0.000 2.535 55 Y HA 0.232 4.782 4.550 -0.000 0.000 0.349 55 Y C 0.090 175.918 175.900 -0.119 0.000 0.992 55 Y CA -1.555 56.474 58.100 -0.120 0.000 1.248 55 Y CB 0.278 38.667 38.460 -0.117 0.000 1.124 55 Y HN -0.313 nan 8.280 nan 0.000 0.520 56 V N 3.794 123.719 119.914 0.019 0.000 2.370 56 V HA 0.248 4.367 4.120 -0.000 0.000 0.279 56 V C 0.128 176.187 176.094 -0.058 0.000 1.029 56 V CA -1.106 61.185 62.300 -0.015 0.000 0.870 56 V CB 1.611 33.426 31.823 -0.013 0.000 0.984 56 V HN 0.638 nan 8.190 nan 0.000 0.451 57 E N 3.039 123.225 120.200 -0.024 0.000 2.197 57 E HA 0.449 4.798 4.350 -0.000 0.000 0.281 57 E C -0.743 175.905 176.600 0.079 0.000 0.995 57 E CA -0.440 55.971 56.400 0.018 0.000 0.808 57 E CB 1.255 31.018 29.700 0.106 0.000 1.093 57 E HN 0.697 nan 8.360 nan 0.000 0.394 58 T N 2.900 117.521 114.554 0.111 0.000 2.824 58 T HA 0.418 4.768 4.350 -0.000 0.000 0.280 58 T C -0.805 174.023 174.700 0.213 0.000 0.995 58 T CA -0.606 61.570 62.100 0.127 0.000 1.009 58 T CB 1.310 70.231 68.868 0.089 0.000 0.955 58 T HN 0.231 nan 8.240 nan 0.000 0.452 59 V N 3.692 123.711 119.914 0.176 0.000 2.482 59 V HA 0.430 4.549 4.120 -0.000 0.000 0.295 59 V C -0.205 175.973 176.094 0.140 0.000 1.026 59 V CA -0.981 61.439 62.300 0.200 0.000 0.856 59 V CB 1.546 33.451 31.823 0.136 0.000 1.001 59 V HN 0.914 nan 8.190 nan 0.000 0.424 60 N N 3.732 122.525 118.700 0.155 0.000 2.511 60 N HA 0.335 5.075 4.740 -0.000 0.000 0.249 60 N C 0.796 176.368 175.510 0.102 0.000 0.971 60 N CA -0.548 52.567 53.050 0.108 0.000 0.938 60 N CB 1.100 39.643 38.487 0.094 0.000 1.131 60 N HN 0.568 nan 8.380 nan 0.000 0.505 61 K N 1.996 122.441 120.400 0.075 0.000 2.103 61 K HA -0.035 4.284 4.320 -0.000 0.000 0.204 61 K C 1.869 178.505 176.600 0.060 0.000 1.052 61 K CA 1.001 57.328 56.287 0.066 0.000 0.945 61 K CB 0.077 32.608 32.500 0.051 0.000 0.722 61 K HN 0.604 nan 8.250 nan 0.000 0.443 62 G N 0.924 109.754 108.800 0.051 0.000 2.448 62 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.219 62 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.219 62 G C 1.380 176.303 174.900 0.039 0.000 1.127 62 G CA 1.181 46.306 45.100 0.040 0.000 0.766 62 G HN 0.404 nan 8.290 nan 0.000 0.552 63 S N -0.870 114.859 115.700 0.048 0.000 2.554 63 S HA 0.237 4.707 4.470 -0.000 0.000 0.226 63 S C 0.856 175.488 174.600 0.053 0.000 0.980 63 S CA 0.240 58.465 58.200 0.042 0.000 0.939 63 S CB 0.015 63.239 63.200 0.040 0.000 0.832 63 S HN 0.373 nan 8.310 nan 0.000 0.486 64 K N 1.341 121.787 120.400 0.077 0.000 3.077 64 K HA -0.155 4.165 4.320 -0.000 0.000 0.264 64 K C -0.228 176.477 176.600 0.176 0.000 1.008 64 K CA 0.845 57.196 56.287 0.108 0.000 0.740 64 K CB -2.433 30.105 32.500 0.064 0.000 1.273 64 K HN 0.752 nan 8.250 nan 0.000 0.477 65 S N 0.244 116.072 115.700 0.215 0.000 2.548 65 S HA 0.864 5.334 4.470 -0.000 0.000 0.286 65 S C -0.589 174.264 174.600 0.422 0.000 1.098 65 S CA -0.956 57.389 58.200 0.242 0.000 0.930 65 S CB 1.920 65.178 63.200 0.097 0.000 1.070 65 S HN 0.433 nan 8.310 nan 0.000 0.480 66 F N -0.886 119.120 119.950 0.092 0.000 2.654 66 F HA 0.885 5.412 4.527 -0.000 0.000 0.308 66 F C -0.795 175.165 175.800 0.267 0.000 1.108 66 F CA -0.688 57.414 58.000 0.170 0.000 0.957 66 F CB 1.240 40.359 39.000 0.198 0.000 1.309 66 F HN 0.930 nan 8.300 nan 0.000 0.446 67 S N 1.896 117.821 115.700 0.375 0.000 2.541 67 S HA 0.787 5.257 4.470 -0.000 0.000 0.271 67 S C -2.224 172.412 174.600 0.061 0.000 1.133 67 S CA -0.704 57.630 58.200 0.223 0.000 0.876 67 S CB 1.921 65.167 63.200 0.078 0.000 1.105 67 S HN 1.261 nan 8.310 nan 0.000 0.470 68 L N 2.278 123.318 121.223 -0.305 0.000 2.305 68 L HA 0.673 5.013 4.340 -0.000 0.000 0.284 68 L C -0.188 176.455 176.870 -0.380 0.000 1.013 68 L CA -0.444 54.026 54.840 -0.616 0.000 0.819 68 L CB 1.445 42.614 42.059 -1.483 0.000 1.227 68 L HN 0.914 nan 8.230 nan 0.000 0.417 69 R N 5.617 125.971 120.500 -0.243 0.000 2.295 69 R HA 0.584 4.923 4.340 -0.000 0.000 0.324 69 R C -1.263 174.950 176.300 -0.145 0.000 0.968 69 R CA -0.532 55.465 56.100 -0.172 0.000 0.837 69 R CB 0.778 31.022 30.300 -0.093 0.000 1.133 69 R HN 0.731 nan 8.270 nan 0.000 0.450 70 I N 4.141 124.609 120.570 -0.170 0.000 2.312 70 I HA 0.174 4.344 4.170 -0.000 0.000 0.290 70 I C 0.202 176.303 176.117 -0.028 0.000 1.008 70 I CA -0.311 60.946 61.300 -0.072 0.000 1.226 70 I CB 1.752 39.632 38.000 -0.201 0.000 1.371 70 I HN 0.661 nan 8.210 nan 0.000 0.468 71 S N 3.443 119.157 115.700 0.024 0.000 2.690 71 S HA 0.365 4.835 4.470 -0.000 0.000 0.291 71 S C 0.007 174.619 174.600 0.021 0.000 1.138 71 S CA -0.706 57.498 58.200 0.006 0.000 1.013 71 S CB 1.528 64.728 63.200 -0.000 0.000 1.053 71 S HN 0.754 nan 8.310 nan 0.000 0.539 72 D N 0.071 120.476 120.400 0.008 0.000 2.803 72 D HA -0.158 4.482 4.640 -0.000 0.000 0.233 72 D C -0.624 175.691 176.300 0.024 0.000 1.182 72 D CA 0.315 54.321 54.000 0.011 0.000 0.726 72 D CB -1.326 39.478 40.800 0.006 0.000 0.987 72 D HN 0.645 nan 8.370 nan 0.000 0.412 73 L N 1.780 123.014 121.223 0.019 0.000 2.540 73 L HA 0.050 4.389 4.340 -0.000 0.000 0.276 73 L C 1.383 178.275 176.870 0.037 0.000 1.212 73 L CA 0.417 55.274 54.840 0.029 0.000 0.893 73 L CB 0.346 42.408 42.059 0.004 0.000 1.138 73 L HN 0.043 nan 8.230 nan 0.000 0.491 74 R N 2.400 122.936 120.500 0.060 0.000 2.664 74 R HA 0.197 4.537 4.340 -0.000 0.000 0.286 74 R C 0.954 177.290 176.300 0.060 0.000 0.967 74 R CA -0.543 55.590 56.100 0.055 0.000 0.933 74 R CB 1.465 31.803 30.300 0.063 0.000 1.146 74 R HN 0.560 nan 8.270 nan 0.000 0.468 75 V N -0.554 119.388 119.914 0.046 0.000 2.546 75 V HA -0.185 3.935 4.120 -0.000 0.000 0.254 75 V C 1.339 177.470 176.094 0.061 0.000 1.076 75 V CA 1.571 63.899 62.300 0.047 0.000 1.087 75 V CB -0.323 31.521 31.823 0.034 0.000 0.674 75 V HN 0.565 nan 8.190 nan 0.000 0.470 76 E N 0.521 120.761 120.200 0.067 0.000 2.347 76 E HA -0.123 4.227 4.350 -0.000 0.000 0.196 76 E C 1.608 178.276 176.600 0.114 0.000 1.008 76 E CA 1.106 57.552 56.400 0.076 0.000 0.852 76 E CB -0.313 29.428 29.700 0.068 0.000 0.783 76 E HN 0.733 nan 8.360 nan 0.000 0.505 77 D N 0.737 121.224 120.400 0.144 0.000 2.363 77 D HA -0.009 4.631 4.640 -0.000 0.000 0.226 77 D C 0.181 176.622 176.300 0.234 0.000 1.020 77 D CA 0.260 54.391 54.000 0.219 0.000 0.892 77 D CB 0.099 41.010 40.800 0.184 0.000 0.900 77 D HN -0.108 nan 8.370 nan 0.000 0.531 78 S N 0.155 115.942 115.700 0.145 0.000 2.549 78 S HA 0.483 4.953 4.470 -0.000 0.000 0.283 78 S C 0.807 175.477 174.600 0.116 0.000 1.320 78 S CA 0.122 58.401 58.200 0.132 0.000 1.058 78 S CB 1.441 64.688 63.200 0.079 0.000 0.882 78 S HN 0.450 nan 8.310 nan 0.000 0.498 79 G N 1.755 110.640 108.800 0.141 0.000 2.362 79 G HA2 0.230 4.190 3.960 -0.000 0.000 0.288 79 G HA3 0.230 4.190 3.960 -0.000 0.000 0.288 79 G C -1.228 173.737 174.900 0.107 0.000 1.305 79 G CA -0.953 44.181 45.100 0.057 0.000 0.910 79 G HN 0.591 nan 8.290 nan 0.000 0.518 80 T N 1.064 115.628 114.554 0.017 0.000 2.749 80 T HA 0.605 4.955 4.350 -0.000 0.000 0.287 80 T C -0.953 173.760 174.700 0.022 0.000 0.970 80 T CA 0.207 62.359 62.100 0.087 0.000 0.980 80 T CB 0.561 69.465 68.868 0.060 0.000 0.924 80 T HN 0.367 nan 8.240 nan 0.000 0.456 81 Y N 2.182 122.539 120.300 0.095 0.000 2.360 81 Y HA 0.530 5.080 4.550 -0.000 0.000 0.337 81 Y C 0.756 176.773 175.900 0.195 0.000 1.039 81 Y CA -0.869 57.329 58.100 0.163 0.000 1.109 81 Y CB 1.451 40.005 38.460 0.157 0.000 1.201 81 Y HN 0.316 nan 8.280 nan 0.000 0.458 82 K N 2.935 123.551 120.400 0.360 0.000 2.482 82 K HA 0.526 4.846 4.320 -0.000 0.000 0.251 82 K C -1.242 175.434 176.600 0.127 0.000 0.936 82 K CA -0.801 55.612 56.287 0.210 0.000 0.791 82 K CB 1.705 34.275 32.500 0.116 0.000 1.213 82 K HN 0.800 nan 8.250 nan 0.000 0.428 83 c N 0.556 119.013 118.600 -0.238 0.000 2.382 83 c HA 0.651 5.220 4.570 -0.000 0.000 0.363 83 c C -0.210 173.755 174.090 -0.207 0.000 1.213 83 c CA -0.682 55.215 56.329 -0.721 0.000 2.363 83 c CB 0.554 42.263 42.510 -1.335 0.000 2.397 83 c HN 0.916 nan 8.230 nan 0.000 0.573 84 Q N 0.961 120.713 119.800 -0.080 0.000 2.289 84 Q HA 0.623 4.963 4.340 -0.000 0.000 0.270 84 Q C -0.779 175.115 176.000 -0.176 0.000 1.038 84 Q CA -0.233 55.510 55.803 -0.100 0.000 0.812 84 Q CB 1.885 30.549 28.738 -0.123 0.000 1.300 84 Q HN 1.195 nan 8.270 nan 0.000 0.427 85 A N 3.151 125.810 122.820 -0.267 0.000 2.302 85 A HA 0.775 5.094 4.320 -0.000 0.000 0.285 85 A C -1.291 175.859 177.584 -0.725 0.000 1.105 85 A CA -0.189 51.653 52.037 -0.326 0.000 0.816 85 A CB 0.374 19.332 19.000 -0.071 0.000 1.067 85 A HN 0.622 nan 8.150 nan 0.000 0.489 86 F N -0.077 119.670 119.950 -0.338 0.000 2.551 86 F HA 0.583 5.109 4.527 -0.000 0.000 0.316 86 F C -0.393 175.298 175.800 -0.182 0.000 1.089 86 F CA -0.211 57.584 58.000 -0.342 0.000 0.915 86 F CB 1.733 40.629 39.000 -0.173 0.000 1.186 86 F HN 0.566 nan 8.300 nan 0.000 0.456 87 Y N -0.413 120.050 120.300 0.272 0.000 2.602 87 Y HA 0.621 5.171 4.550 -0.000 0.000 0.330 87 Y C 0.224 176.208 175.900 0.139 0.000 1.114 87 Y CA -1.379 56.839 58.100 0.197 0.000 1.182 87 Y CB 1.645 40.236 38.460 0.217 0.000 1.305 87 Y HN 0.478 nan 8.280 nan 0.000 0.502 88 S N 1.146 116.975 115.700 0.216 0.000 2.565 88 S HA 0.746 5.216 4.470 -0.000 0.000 0.290 88 S C -1.242 173.356 174.600 -0.004 0.000 1.150 88 S CA -0.606 57.655 58.200 0.101 0.000 1.058 88 S CB 0.249 63.494 63.200 0.075 0.000 1.032 88 S HN 0.539 nan 8.310 nan 0.000 0.510 89 L N 4.026 125.256 121.223 0.012 0.000 2.439 89 L HA 0.531 4.871 4.340 -0.000 0.000 0.270 89 L C -1.328 175.546 176.870 0.007 0.000 0.972 89 L CA -0.869 53.944 54.840 -0.045 0.000 0.836 89 L CB 1.602 43.638 42.059 -0.039 0.000 1.255 89 L HN 0.432 nan 8.230 nan 0.000 0.404 90 L N 4.251 125.462 121.223 -0.020 0.000 2.379 90 L HA 0.667 5.007 4.340 -0.000 0.000 0.269 90 L C -0.310 176.561 176.870 0.001 0.000 1.084 90 L CA -0.174 54.673 54.840 0.012 0.000 0.802 90 L CB 1.672 43.720 42.059 -0.017 0.000 1.175 90 L HN 0.486 nan 8.230 nan 0.000 0.448 91 L N -0.071 121.168 121.223 0.026 0.000 2.465 91 L HA 0.655 4.995 4.340 -0.000 0.000 0.257 91 L C -0.486 176.395 176.870 0.019 0.000 0.988 91 L CA -0.910 53.913 54.840 -0.027 0.000 0.827 91 L CB 1.823 43.811 42.059 -0.118 0.000 1.397 91 L HN 0.426 nan 8.230 nan 0.000 0.410 92 R N 1.177 121.680 120.500 0.005 0.000 3.641 92 R HA 0.208 4.548 4.340 -0.000 0.000 0.189 92 R C -1.060 175.322 176.300 0.136 0.000 1.706 92 R CA -0.033 56.118 56.100 0.085 0.000 1.311 92 R CB -0.976 29.352 30.300 0.045 0.000 1.330 92 R HN 0.819 nan 8.270 nan 0.000 0.727 93 D N 0.424 120.964 120.400 0.234 0.000 2.259 93 D HA -0.048 4.592 4.640 -0.000 0.000 0.301 93 D C -0.066 176.287 176.300 0.089 0.000 1.149 93 D CA 0.034 54.134 54.000 0.166 0.000 1.012 93 D CB -0.181 40.710 40.800 0.151 0.000 1.797 93 D HN 0.471 nan 8.370 nan 0.000 0.513 94 Y N 2.471 122.842 120.300 0.119 0.000 2.789 94 Y HA -0.290 4.260 4.550 -0.000 0.000 0.158 94 Y C -0.549 175.387 175.900 0.060 0.000 1.691 94 Y CA -0.175 57.976 58.100 0.085 0.000 1.145 94 Y CB -2.562 35.929 38.460 0.052 0.000 1.749 94 Y HN -0.115 nan 8.280 nan 0.000 0.306 95 N N 3.907 122.566 118.700 -0.068 0.000 2.359 95 N HA 0.196 4.936 4.740 -0.000 0.000 0.261 95 N C -1.070 174.531 175.510 0.152 0.000 1.267 95 N CA 0.977 54.051 53.050 0.040 0.000 0.864 95 N CB 0.026 38.492 38.487 -0.034 0.000 1.063 95 N HN 0.679 nan 8.380 nan 0.000 0.474 96 Y N 0.949 121.283 120.300 0.057 0.000 1.832 96 Y HA -0.086 4.464 4.550 -0.000 0.000 0.305 96 Y C -1.105 174.832 175.900 0.060 0.000 1.117 96 Y CA -0.567 57.562 58.100 0.049 0.000 1.900 96 Y CB -0.434 38.053 38.460 0.045 0.000 1.190 96 Y HN 0.436 nan 8.280 nan 0.000 0.396 97 S N 3.761 119.585 115.700 0.207 0.000 2.537 97 S HA 0.864 5.334 4.470 -0.000 0.000 0.301 97 S C -1.000 173.687 174.600 0.145 0.000 1.092 97 S CA -0.404 57.891 58.200 0.158 0.000 1.048 97 S CB 0.932 64.190 63.200 0.096 0.000 1.053 97 S HN 0.466 nan 8.310 nan 0.000 0.501 98 L N 4.088 125.396 121.223 0.141 0.000 2.346 98 L HA 0.575 4.914 4.340 -0.000 0.000 0.274 98 L C -0.564 176.387 176.870 0.136 0.000 1.007 98 L CA -0.794 54.130 54.840 0.141 0.000 0.818 98 L CB 1.639 43.798 42.059 0.167 0.000 1.284 98 L HN 0.506 nan 8.230 nan 0.000 0.424 99 L N 1.984 123.289 121.223 0.136 0.000 2.375 99 L HA 0.412 4.752 4.340 -0.000 0.000 0.271 99 L C -0.961 176.078 176.870 0.281 0.000 1.107 99 L CA -0.157 54.790 54.840 0.178 0.000 0.806 99 L CB 1.322 43.445 42.059 0.107 0.000 1.146 99 L HN 0.384 nan 8.230 nan 0.000 0.447 100 F N 2.429 122.451 119.950 0.120 0.000 2.529 100 F HA 0.406 4.932 4.527 -0.000 0.000 0.320 100 F C 0.096 175.883 175.800 -0.023 0.000 1.118 100 F CA -0.802 57.245 58.000 0.079 0.000 0.915 100 F CB 1.440 40.506 39.000 0.109 0.000 1.161 100 F HN 0.314 nan 8.300 nan 0.000 0.445 101 R N 3.972 124.211 120.500 -0.435 0.000 2.242 101 R HA 0.457 4.797 4.340 -0.000 0.000 0.334 101 R C 0.243 176.174 176.300 -0.615 0.000 1.071 101 R CA 0.031 55.797 56.100 -0.558 0.000 0.922 101 R CB 0.094 30.149 30.300 -0.409 0.000 1.023 101 R HN 0.900 nan 8.270 nan 0.000 0.458 102 G N 2.643 110.929 108.800 -0.856 0.000 2.509 102 G HA2 0.100 4.059 3.960 -0.000 0.000 0.269 102 G HA3 0.100 4.059 3.960 -0.000 0.000 0.269 102 G C -0.541 174.173 174.900 -0.310 0.000 1.416 102 G CA -0.563 44.121 45.100 -0.693 0.000 1.052 102 G HN 0.587 nan 8.290 nan 0.000 0.542 103 E N -0.218 119.961 120.200 -0.035 0.000 2.409 103 E HA 0.203 4.553 4.350 -0.000 0.000 0.257 103 E C -0.255 176.304 176.600 -0.069 0.000 1.150 103 E CA 0.260 56.670 56.400 0.017 0.000 0.942 103 E CB 1.178 30.969 29.700 0.151 0.000 0.979 103 E HN 0.382 nan 8.360 nan 0.000 0.447 104 K N -0.101 120.277 120.400 -0.037 0.000 2.464 104 K HA 0.426 4.746 4.320 -0.000 0.000 0.253 104 K C -0.182 176.416 176.600 -0.003 0.000 0.933 104 K CA -0.605 55.645 56.287 -0.062 0.000 0.801 104 K CB 1.739 34.169 32.500 -0.116 0.000 1.271 104 K HN 0.553 nan 8.250 nan 0.000 0.430 105 G N 0.789 109.577 108.800 -0.020 0.000 2.636 105 G HA2 0.298 4.258 3.960 -0.000 0.000 0.246 105 G HA3 0.298 4.258 3.960 -0.000 0.000 0.246 105 G C 0.707 175.632 174.900 0.042 0.000 1.216 105 G CA 0.109 45.218 45.100 0.015 0.000 0.854 105 G HN 0.703 nan 8.290 nan 0.000 0.572 106 A N -0.399 122.464 122.820 0.072 0.000 2.167 106 A HA 0.531 4.851 4.320 -0.000 0.000 0.214 106 A C 1.484 179.104 177.584 0.059 0.000 1.151 106 A CA 1.502 53.576 52.037 0.062 0.000 0.735 106 A CB -0.803 18.239 19.000 0.070 0.000 0.802 106 A HN 2.551 nan 8.150 nan 0.000 0.467 107 G N -2.770 106.074 108.800 0.073 0.000 2.570 107 G HA2 0.184 4.144 3.960 -0.000 0.000 0.686 107 G HA3 0.184 4.144 3.960 -0.000 0.000 0.686 107 G C -0.570 174.398 174.900 0.114 0.000 1.257 107 G CA -0.394 44.768 45.100 0.103 0.000 0.846 107 G HN 0.606 nan 8.290 nan 0.000 0.627 108 T N 0.916 115.566 114.554 0.159 0.000 2.864 108 T HA 0.679 5.028 4.350 -0.000 0.000 0.299 108 T C 0.451 175.249 174.700 0.162 0.000 1.011 108 T CA 0.529 62.710 62.100 0.135 0.000 0.975 108 T CB 1.459 70.396 68.868 0.115 0.000 0.962 108 T HN 1.831 nan 8.240 nan 0.000 0.448 109 A N 3.965 126.851 122.820 0.109 0.000 2.539 109 A HA 0.514 4.834 4.320 -0.000 0.000 0.306 109 A C 0.066 177.706 177.584 0.094 0.000 1.392 109 A CA -0.409 51.690 52.037 0.104 0.000 1.060 109 A CB -0.526 18.514 19.000 0.067 0.000 1.134 109 A HN 0.689 nan 8.150 nan 0.000 0.542 110 L N 3.018 124.324 121.223 0.139 0.000 2.276 110 L HA 0.589 4.928 4.340 -0.000 0.000 0.286 110 L C -0.021 176.901 176.870 0.087 0.000 1.061 110 L CA 0.770 55.666 54.840 0.092 0.000 0.807 110 L CB 1.345 43.456 42.059 0.087 0.000 1.177 110 L HN 0.419 nan 8.230 nan 0.000 0.429 111 T N 4.893 119.476 114.554 0.049 0.000 2.840 111 T HA 0.579 4.929 4.350 -0.000 0.000 0.287 111 T C -1.051 173.667 174.700 0.030 0.000 0.991 111 T CA -0.327 61.799 62.100 0.043 0.000 0.964 111 T CB 1.213 70.102 68.868 0.034 0.000 0.954 111 T HN 0.354 nan 8.240 nan 0.000 0.438 112 V N 5.083 125.017 119.914 0.035 0.000 2.407 112 V HA 0.510 4.630 4.120 -0.000 0.000 0.291 112 V C -0.066 176.043 176.094 0.025 0.000 1.018 112 V CA -0.782 61.533 62.300 0.026 0.000 0.842 112 V CB 1.553 33.395 31.823 0.031 0.000 0.996 112 V HN 0.689 nan 8.190 nan 0.000 0.426 113 K N 2.506 122.916 120.400 0.018 0.000 2.281 113 K HA 0.863 5.182 4.320 -0.000 0.000 0.242 113 K C 0.034 176.642 176.600 0.013 0.000 0.971 113 K CA -0.466 55.831 56.287 0.016 0.000 0.834 113 K CB 2.296 34.804 32.500 0.014 0.000 1.181 113 K HN 0.777 nan 8.250 nan 0.000 0.435 114 A N 0.999 123.826 122.820 0.012 0.000 2.296 114 A HA 0.486 4.806 4.320 -0.000 0.000 0.264 114 A C -0.158 177.431 177.584 0.008 0.000 1.097 114 A CA -0.093 51.950 52.037 0.010 0.000 0.811 114 A CB 0.086 19.092 19.000 0.010 0.000 1.072 114 A HN 0.809 nan 8.150 nan 0.000 0.495 115 A N 0.476 123.300 122.820 0.006 0.000 2.625 115 A HA 0.497 4.817 4.320 -0.000 0.000 0.289 115 A C 1.143 178.730 177.584 0.005 0.000 1.411 115 A CA 1.204 53.243 52.037 0.005 0.000 1.035 115 A CB -2.061 16.942 19.000 0.004 0.000 0.992 115 A HN 2.797 nan 8.150 nan 0.000 0.580 116 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 0.005 0.000 0.836 116 A CB 0.000 19.003 19.000 0.005 0.000 0.831 116 A HN 0.000 nan 8.150 nan 0.000 0.486