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 3f1g_1_L DATA FIRST_RESID 4 DATA SEQUENCE PTINQLVRKG REKVRKKSKV PALKGAPFRR GVCTVVRTVT PKKPNSALRK DATA SEQUENCE VAKVRLTSGY EVTAYIPGEG HNLQEHSVVL IRGGRVKDLP GVRYHIVRGV DATA SEQUENCE YDAAGVKDRK KSRSKYGTKK PK 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.299 177.300 -0.001 0.000 1.155 4 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 4 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 5 T N -1.217 113.337 114.554 -0.001 0.000 2.766 5 T HA 0.257 4.607 4.350 -0.000 0.000 0.295 5 T C 1.620 176.320 174.700 -0.001 0.000 1.024 5 T CA 0.061 62.161 62.100 -0.001 0.000 1.018 5 T CB 0.076 68.944 68.868 -0.001 0.000 1.002 5 T HN 0.313 nan 8.240 nan 0.000 0.532 6 I N 0.772 121.342 120.570 -0.001 0.000 2.226 6 I HA -0.070 4.100 4.170 -0.000 0.000 0.245 6 I C 2.545 178.662 176.117 -0.001 0.000 1.100 6 I CA 1.115 62.414 61.300 -0.001 0.000 1.374 6 I CB -1.648 36.352 38.000 -0.001 0.000 1.057 6 I HN 0.685 nan 8.210 nan 0.000 0.413 7 N N 1.161 119.861 118.700 -0.001 0.000 2.104 7 N HA -0.234 4.506 4.740 -0.000 0.000 0.190 7 N C 1.879 177.388 175.510 -0.001 0.000 1.024 7 N CA 1.773 54.823 53.050 -0.001 0.000 0.853 7 N CB -0.134 38.353 38.487 -0.001 0.000 1.008 7 N HN 0.596 nan 8.380 nan 0.000 0.424 8 Q N 0.192 119.991 119.800 -0.001 0.000 2.181 8 Q HA -0.123 4.217 4.340 -0.000 0.000 0.205 8 Q C 2.290 178.289 176.000 -0.001 0.000 0.980 8 Q CA 0.984 56.787 55.803 -0.001 0.000 0.862 8 Q CB -0.083 28.655 28.738 -0.001 0.000 0.905 8 Q HN 0.467 nan 8.270 nan 0.000 0.429 9 L N -0.118 121.105 121.223 -0.001 0.000 2.072 9 L HA -0.138 4.202 4.340 -0.000 0.000 0.205 9 L C 2.377 179.247 176.870 -0.001 0.000 1.079 9 L CA 0.652 55.491 54.840 -0.001 0.000 0.752 9 L CB -0.504 41.555 42.059 -0.001 0.000 0.906 9 L HN 0.069 nan 8.230 nan 0.000 0.436 10 V N -0.158 119.755 119.914 -0.001 0.000 2.469 10 V HA -0.254 3.866 4.120 -0.000 0.000 0.251 10 V C 2.346 178.440 176.094 -0.001 0.000 1.064 10 V CA 1.569 63.868 62.300 -0.001 0.000 1.066 10 V CB -0.721 31.101 31.823 -0.001 0.000 0.667 10 V HN 0.403 nan 8.190 nan 0.000 0.461 11 R N 0.094 120.594 120.500 -0.001 0.000 0.815 11 R HA 0.060 4.400 4.340 -0.000 0.000 0.063 11 R C 2.200 178.499 176.300 -0.001 0.000 0.638 11 R CA 0.536 56.635 56.100 -0.001 0.000 2.117 11 R CB -0.516 29.783 30.300 -0.000 0.000 0.568 11 R HN 0.148 nan 8.270 nan 0.000 0.775 12 K N -0.070 120.329 120.400 -0.001 0.000 2.056 12 K HA -0.252 4.068 4.320 -0.000 0.000 0.225 12 K C 0.614 177.214 176.600 -0.001 0.000 1.053 12 K CA 2.097 58.384 56.287 -0.001 0.000 0.966 12 K CB -0.639 31.861 32.500 -0.001 0.000 0.735 12 K HN 0.676 nan 8.250 nan 0.000 0.455 13 G N -0.895 107.904 108.800 -0.001 0.000 2.795 13 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.664 13 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.664 13 G C -1.339 173.560 174.900 -0.001 0.000 1.381 13 G CA -0.229 44.871 45.100 -0.001 0.000 0.853 13 G HN 0.266 nan 8.290 nan 0.000 0.545 14 R N 0.739 121.239 120.500 -0.001 0.000 2.234 14 R HA 0.301 4.641 4.340 -0.000 0.000 0.324 14 R C 0.716 177.015 176.300 -0.001 0.000 1.054 14 R CA -0.450 55.649 56.100 -0.001 0.000 0.912 14 R CB 1.053 31.352 30.300 -0.001 0.000 1.030 14 R HN 0.787 nan 8.270 nan 0.000 0.455 15 E N 2.862 123.061 120.200 -0.001 0.000 2.344 15 E HA -0.015 4.335 4.350 -0.000 0.000 0.270 15 E C -0.348 176.251 176.600 -0.002 0.000 1.021 15 E CA -0.321 56.079 56.400 -0.001 0.000 0.887 15 E CB 0.755 30.455 29.700 -0.001 0.000 0.997 15 E HN 0.067 nan 8.360 nan 0.000 0.429 16 K N 3.855 124.254 120.400 -0.002 0.000 2.270 16 K HA 0.012 4.332 4.320 -0.000 0.000 0.276 16 K C 1.194 177.793 176.600 -0.002 0.000 1.023 16 K CA 0.135 56.421 56.287 -0.002 0.000 0.955 16 K CB 1.358 33.857 32.500 -0.002 0.000 0.975 16 K HN 0.561 nan 8.250 nan 0.000 0.471 17 V N 2.033 121.946 119.914 -0.003 0.000 2.282 17 V HA -0.183 3.937 4.120 -0.000 0.000 0.249 17 V C 0.912 177.003 176.094 -0.003 0.000 1.057 17 V CA 1.670 63.968 62.300 -0.003 0.000 1.032 17 V CB -0.830 30.990 31.823 -0.004 0.000 0.645 17 V HN 1.099 nan 8.190 nan 0.000 0.447 18 R N 1.128 121.626 120.500 -0.003 0.000 2.564 18 R HA -0.166 4.174 4.340 -0.000 0.000 0.298 18 R C 0.159 176.457 176.300 -0.004 0.000 1.011 18 R CA 0.710 56.808 56.100 -0.003 0.000 0.867 18 R CB -0.624 29.675 30.300 -0.002 0.000 2.352 18 R HN 0.904 nan 8.270 nan 0.000 0.511 19 K N 2.844 123.241 120.400 -0.005 0.000 2.155 19 K HA 0.450 4.770 4.320 -0.000 0.000 0.237 19 K C -0.251 176.346 176.600 -0.006 0.000 1.040 19 K CA -0.227 56.056 56.287 -0.007 0.000 0.912 19 K CB 0.840 33.335 32.500 -0.009 0.000 1.137 19 K HN 0.410 nan 8.250 nan 0.000 0.498 20 K N -0.328 120.068 120.400 -0.007 0.000 2.512 20 K HA 0.209 4.529 4.320 -0.000 0.000 0.263 20 K C -0.728 175.866 176.600 -0.010 0.000 0.966 20 K CA -0.694 55.590 56.287 -0.005 0.000 0.851 20 K CB 2.308 34.807 32.500 -0.001 0.000 1.395 20 K HN 0.669 nan 8.250 nan 0.000 0.440 21 S N 0.323 116.018 115.700 -0.007 0.000 2.606 21 S HA 0.125 4.595 4.470 -0.000 0.000 0.257 21 S C 0.276 174.861 174.600 -0.024 0.000 1.327 21 S CA 0.379 58.570 58.200 -0.015 0.000 0.984 21 S CB 0.415 63.612 63.200 -0.005 0.000 0.941 21 S HN 0.582 nan 8.310 nan 0.000 0.576 22 K N 0.046 120.419 120.400 -0.045 0.000 2.520 22 K HA 0.362 4.682 4.320 -0.000 0.000 0.206 22 K C -1.471 175.055 176.600 -0.124 0.000 1.122 22 K CA 0.028 56.271 56.287 -0.072 0.000 1.045 22 K CB 1.333 33.783 32.500 -0.082 0.000 0.932 22 K HN 0.319 nan 8.250 nan 0.000 0.571 23 V N 2.878 122.739 119.914 -0.088 0.000 2.841 23 V HA 0.109 4.229 4.120 -0.000 0.000 0.258 23 V C -2.580 173.544 176.094 0.051 0.000 0.973 23 V CA -0.974 61.263 62.300 -0.106 0.000 0.921 23 V CB 1.800 33.503 31.823 -0.200 0.000 1.053 23 V HN 0.054 nan 8.190 nan 0.000 0.498 24 P HA 0.117 nan 4.420 nan 0.000 0.262 24 P C 0.917 178.202 177.300 -0.025 0.000 1.647 24 P CA 0.105 63.257 63.100 0.085 0.000 0.865 24 P CB 0.391 32.206 31.700 0.191 0.000 1.834 25 A N 1.072 123.943 122.820 0.086 0.000 2.248 25 A HA 0.038 4.357 4.320 -0.000 0.000 0.210 25 A C 0.932 178.426 177.584 -0.150 0.000 1.174 25 A CA 0.055 52.088 52.037 -0.007 0.000 0.750 25 A CB -0.697 18.369 19.000 0.109 0.000 0.780 25 A HN 0.426 nan 8.150 nan 0.000 0.478 26 L N -2.313 118.808 121.223 -0.170 0.000 0.597 26 L HA -0.249 4.091 4.340 -0.000 0.000 0.356 26 L C 0.710 177.533 176.870 -0.078 0.000 1.000 26 L CA 1.453 56.203 54.840 -0.150 0.000 1.223 26 L CB -0.601 41.314 42.059 -0.241 0.000 0.012 26 L HN 0.734 nan 8.230 nan 0.000 0.096 27 K N 1.084 121.456 120.400 -0.047 0.000 3.086 27 K HA -0.273 4.047 4.320 -0.000 0.000 0.288 27 K C 0.999 177.579 176.600 -0.035 0.000 1.127 27 K CA 1.598 57.867 56.287 -0.030 0.000 0.854 27 K CB -1.601 30.884 32.500 -0.026 0.000 1.213 27 K HN 1.529 nan 8.250 nan 0.000 0.456 28 G N 0.367 109.142 108.800 -0.040 0.000 2.402 28 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.300 28 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.300 28 G C 0.402 175.263 174.900 -0.065 0.000 0.987 28 G CA 0.949 46.021 45.100 -0.047 0.000 0.881 28 G HN 0.831 nan 8.290 nan 0.000 0.512 29 A N -0.191 122.593 122.820 -0.061 0.000 2.455 29 A HA 0.558 4.878 4.320 -0.000 0.000 0.244 29 A C 0.136 177.626 177.584 -0.157 0.000 1.099 29 A CA 0.124 52.118 52.037 -0.071 0.000 0.786 29 A CB 0.359 19.341 19.000 -0.029 0.000 1.051 29 A HN 0.200 nan 8.150 nan 0.000 0.508 30 P HA 0.195 nan 4.420 nan 0.000 0.227 30 P C -0.505 176.113 177.300 -1.137 0.000 1.161 30 P CA 0.955 63.655 63.100 -0.666 0.000 0.788 30 P CB 0.092 31.451 31.700 -0.568 0.000 0.822 31 F N -2.439 117.526 119.950 0.026 0.000 2.719 31 F HA 0.548 5.075 4.527 0.000 0.000 0.309 31 F C -0.088 175.730 175.800 0.031 0.000 1.138 31 F CA -1.128 56.893 58.000 0.036 0.000 0.943 31 F CB 1.578 40.597 39.000 0.031 0.000 1.304 31 F HN -0.526 nan 8.300 nan 0.000 0.445 32 R N 1.212 121.848 120.500 0.226 0.000 2.604 32 R HA 0.531 4.871 4.340 -0.000 0.000 0.281 32 R C -1.033 175.337 176.300 0.117 0.000 1.020 32 R CA -0.821 55.348 56.100 0.115 0.000 0.899 32 R CB 2.124 32.433 30.300 0.015 0.000 1.205 32 R HN 0.784 nan 8.270 nan 0.000 0.450 33 R N 1.652 122.211 120.500 0.099 0.000 2.577 33 R HA 0.722 5.062 4.340 -0.000 0.000 0.269 33 R C -0.653 175.652 176.300 0.008 0.000 1.084 33 R CA 0.167 56.313 56.100 0.077 0.000 1.163 33 R CB 0.993 31.295 30.300 0.002 0.000 1.100 33 R HN 0.752 nan 8.270 nan 0.000 0.547 34 G N 0.410 109.202 108.800 -0.013 0.000 2.523 34 G HA2 0.396 4.356 3.960 -0.000 0.000 0.291 34 G HA3 0.396 4.356 3.960 -0.000 0.000 0.291 34 G C -1.840 173.043 174.900 -0.028 0.000 1.450 34 G CA -0.702 44.383 45.100 -0.024 0.000 0.790 34 G HN 0.500 nan 8.290 nan 0.000 0.496 35 V N -0.450 119.449 119.914 -0.024 0.000 2.581 35 V HA 0.421 4.541 4.120 -0.000 0.000 0.303 35 V C 0.402 176.482 176.094 -0.024 0.000 1.041 35 V CA -0.847 61.443 62.300 -0.017 0.000 0.907 35 V CB 1.488 33.306 31.823 -0.008 0.000 0.994 35 V HN 0.970 nan 8.190 nan 0.000 0.442 36 C N 2.787 122.074 119.300 -0.021 0.000 2.648 36 C HA 0.227 4.687 4.460 -0.000 0.000 0.415 36 C C 1.983 176.926 174.990 -0.079 0.000 1.366 36 C CA 0.291 59.290 59.018 -0.032 0.000 1.756 36 C CB 0.030 27.764 27.740 -0.009 0.000 2.549 36 C HN 1.074 nan 8.230 nan 0.000 0.597 37 T N 1.561 116.077 114.554 -0.064 0.000 3.010 37 T HA 0.127 4.477 4.350 -0.000 0.000 0.252 37 T C 0.253 174.910 174.700 -0.071 0.000 1.047 37 T CA 0.925 62.975 62.100 -0.082 0.000 1.140 37 T CB 0.198 69.036 68.868 -0.051 0.000 0.885 37 T HN 0.526 nan 8.240 nan 0.000 0.464 38 V N 1.494 121.386 119.914 -0.036 0.000 2.737 38 V HA 0.404 4.524 4.120 -0.000 0.000 0.298 38 V C -1.035 175.065 176.094 0.010 0.000 1.163 38 V CA -1.004 61.287 62.300 -0.015 0.000 0.925 38 V CB 2.224 34.042 31.823 -0.008 0.000 1.037 38 V HN -0.007 nan 8.190 nan 0.000 0.433 39 V N 6.397 126.329 119.914 0.031 0.000 2.406 39 V HA 0.656 4.776 4.120 -0.000 0.000 0.272 39 V C 0.289 176.426 176.094 0.071 0.000 1.043 39 V CA -0.169 62.171 62.300 0.067 0.000 0.915 39 V CB 1.355 33.253 31.823 0.126 0.000 0.988 39 V HN 0.796 nan 8.190 nan 0.000 0.466 40 R N 2.400 122.943 120.500 0.071 0.000 2.795 40 R HA 0.607 4.947 4.340 -0.000 0.000 0.268 40 R C -1.110 175.240 176.300 0.083 0.000 1.041 40 R CA -0.518 55.622 56.100 0.068 0.000 0.927 40 R CB 2.422 32.750 30.300 0.046 0.000 1.235 40 R HN 0.611 nan 8.270 nan 0.000 0.463 41 T N 0.699 115.298 114.554 0.075 0.000 2.879 41 T HA 0.571 4.921 4.350 -0.000 0.000 0.290 41 T C -1.135 173.602 174.700 0.062 0.000 0.993 41 T CA -0.493 61.657 62.100 0.083 0.000 0.975 41 T CB 0.731 69.650 68.868 0.086 0.000 0.981 41 T HN 0.324 nan 8.240 nan 0.000 0.439 42 V N 2.550 122.501 119.914 0.061 0.000 2.735 42 V HA 0.817 4.937 4.120 -0.000 0.000 0.310 42 V C 0.627 176.738 176.094 0.030 0.000 1.061 42 V CA -0.990 61.334 62.300 0.039 0.000 0.913 42 V CB 1.223 33.064 31.823 0.030 0.000 1.005 42 V HN 1.019 nan 8.190 nan 0.000 0.428 43 T N 1.990 116.556 114.554 0.020 0.000 2.930 43 T HA 0.504 4.854 4.350 -0.000 0.000 0.306 43 T C -1.875 172.824 174.700 -0.000 0.000 1.045 43 T CA -0.646 61.462 62.100 0.012 0.000 1.134 43 T CB 0.912 69.786 68.868 0.010 0.000 0.961 43 T HN 0.686 nan 8.240 nan 0.000 0.545 44 P HA 0.405 nan 4.420 nan 0.000 0.297 44 P C 0.353 177.643 177.300 -0.016 0.000 1.303 44 P CA -0.813 62.275 63.100 -0.020 0.000 0.753 44 P CB 0.640 32.330 31.700 -0.018 0.000 1.281 45 K N -0.167 120.221 120.400 -0.022 0.000 2.842 45 K HA 0.155 4.475 4.320 -0.000 0.000 0.310 45 K C 1.598 178.191 176.600 -0.012 0.000 0.992 45 K CA -0.499 55.777 56.287 -0.018 0.000 1.207 45 K CB -0.162 32.324 32.500 -0.023 0.000 1.478 45 K HN 0.168 nan 8.250 nan 0.000 0.601 46 K N 0.662 121.055 120.400 -0.011 0.000 2.015 46 K HA -0.154 4.166 4.320 -0.000 0.000 0.216 46 K C -0.854 175.742 176.600 -0.006 0.000 1.052 46 K CA 2.105 58.387 56.287 -0.008 0.000 0.937 46 K CB -0.812 31.683 32.500 -0.008 0.000 0.719 46 K HN 0.276 nan 8.250 nan 0.000 0.446 47 P HA 0.153 nan 4.420 nan 0.000 0.245 47 P C -0.583 176.716 177.300 -0.002 0.000 1.199 47 P CA 0.399 63.497 63.100 -0.004 0.000 0.807 47 P CB 0.455 32.153 31.700 -0.004 0.000 1.002 48 N N -1.128 117.570 118.700 -0.004 0.000 2.938 48 N HA 0.569 5.309 4.740 -0.000 0.000 0.335 48 N C -0.893 174.617 175.510 0.001 0.000 1.358 48 N CA -0.683 52.366 53.050 -0.001 0.000 0.812 48 N CB 1.042 39.527 38.487 -0.003 0.000 1.233 48 N HN -0.212 nan 8.380 nan 0.000 0.593 49 S N -0.947 114.756 115.700 0.004 0.000 2.606 49 S HA 0.569 5.039 4.470 -0.000 0.000 0.290 49 S C -2.284 172.325 174.600 0.015 0.000 1.103 49 S CA -0.138 58.067 58.200 0.008 0.000 0.870 49 S CB 0.849 64.054 63.200 0.008 0.000 1.077 49 S HN 0.925 nan 8.310 nan 0.000 0.448 50 A N 2.709 125.541 122.820 0.020 0.000 0.663 50 A HA 0.334 4.654 4.320 -0.000 0.000 0.177 50 A C -0.939 176.670 177.584 0.041 0.000 0.845 50 A CA -0.508 51.548 52.037 0.032 0.000 0.486 50 A CB -1.489 17.533 19.000 0.036 0.000 0.373 50 A HN 1.923 nan 8.150 nan 0.000 0.331 51 L N 0.653 121.903 121.223 0.045 0.000 2.700 51 L HA 0.500 4.840 4.340 -0.000 0.000 0.272 51 L C 0.673 177.595 176.870 0.087 0.000 1.176 51 L CA 0.317 55.191 54.840 0.056 0.000 0.961 51 L CB -0.607 41.483 42.059 0.052 0.000 1.249 51 L HN 0.550 nan 8.230 nan 0.000 0.487 52 R N 2.237 122.795 120.500 0.097 0.000 2.560 52 R HA 0.437 4.777 4.340 -0.000 0.000 0.270 52 R C -0.197 176.232 176.300 0.215 0.000 1.074 52 R CA -0.506 55.702 56.100 0.180 0.000 1.140 52 R CB 0.512 30.886 30.300 0.122 0.000 1.073 52 R HN 0.401 nan 8.270 nan 0.000 0.527 53 K N 1.072 121.652 120.400 0.298 0.000 2.267 53 K HA 0.394 4.714 4.320 -0.000 0.000 0.282 53 K C -0.985 175.699 176.600 0.139 0.000 1.078 53 K CA -0.184 56.203 56.287 0.167 0.000 0.903 53 K CB 1.012 33.565 32.500 0.088 0.000 1.111 53 K HN 0.251 nan 8.250 nan 0.000 0.475 54 V N 0.539 120.516 119.914 0.103 0.000 3.159 54 V HA 0.904 5.024 4.120 -0.000 0.000 0.308 54 V C -1.027 175.086 176.094 0.032 0.000 1.190 54 V CA -1.265 61.096 62.300 0.103 0.000 1.037 54 V CB 2.241 34.148 31.823 0.140 0.000 1.060 54 V HN 0.688 nan 8.190 nan 0.000 0.437 55 A N 1.426 124.261 122.820 0.025 0.000 2.520 55 A HA 0.770 5.090 4.320 -0.000 0.000 0.298 55 A C -1.129 176.464 177.584 0.015 0.000 1.051 55 A CA -0.824 51.220 52.037 0.012 0.000 0.690 55 A CB 1.624 20.616 19.000 -0.012 0.000 1.281 55 A HN 0.761 nan 8.150 nan 0.000 0.402 56 K N 1.251 121.656 120.400 0.008 0.000 2.248 56 K HA 0.548 4.868 4.320 -0.000 0.000 0.281 56 K C -0.922 175.670 176.600 -0.013 0.000 1.054 56 K CA -0.386 55.902 56.287 0.001 0.000 0.903 56 K CB 1.664 34.164 32.500 0.000 0.000 1.077 56 K HN 0.361 nan 8.250 nan 0.000 0.474 57 V N 3.397 123.299 119.914 -0.020 0.000 2.513 57 V HA 0.334 4.454 4.120 -0.000 0.000 0.299 57 V C 0.008 176.086 176.094 -0.028 0.000 1.035 57 V CA -0.958 61.326 62.300 -0.027 0.000 0.889 57 V CB 1.552 33.355 31.823 -0.032 0.000 0.988 57 V HN 0.677 nan 8.190 nan 0.000 0.440 58 R N 3.990 124.477 120.500 -0.022 0.000 2.265 58 R HA 0.446 4.786 4.340 -0.000 0.000 0.314 58 R C -0.742 175.554 176.300 -0.008 0.000 1.053 58 R CA -0.580 55.515 56.100 -0.008 0.000 0.931 58 R CB 0.532 30.827 30.300 -0.008 0.000 1.024 58 R HN 0.510 nan 8.270 nan 0.000 0.457 59 L N 2.914 124.142 121.223 0.009 0.000 2.456 59 L HA 0.123 4.463 4.340 -0.000 0.000 0.257 59 L C 2.051 178.923 176.870 0.004 0.000 1.162 59 L CA 0.366 55.200 54.840 -0.010 0.000 0.808 59 L CB 1.193 43.232 42.059 -0.034 0.000 1.136 59 L HN 0.902 nan 8.230 nan 0.000 0.466 60 T N -2.492 112.054 114.554 -0.013 0.000 2.788 60 T HA -0.133 4.217 4.350 -0.000 0.000 0.268 60 T C 1.262 175.970 174.700 0.012 0.000 1.044 60 T CA 1.287 63.384 62.100 -0.004 0.000 1.139 60 T CB -0.418 68.444 68.868 -0.010 0.000 0.867 60 T HN 0.593 nan 8.240 nan 0.000 0.454 61 S N 0.978 116.678 115.700 -0.001 0.000 3.009 61 S HA 0.422 4.892 4.470 -0.000 0.000 0.243 61 S C 1.841 176.562 174.600 0.202 0.000 1.012 61 S CA 0.056 58.277 58.200 0.034 0.000 1.113 61 S CB -1.218 61.900 63.200 -0.138 0.000 0.827 61 S HN 1.144 nan 8.310 nan 0.000 0.495 62 G N -0.049 108.831 108.800 0.134 0.000 2.238 62 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.270 62 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.270 62 G C 0.230 175.219 174.900 0.148 0.000 0.977 62 G CA 0.898 46.070 45.100 0.121 0.000 0.639 62 G HN 0.566 nan 8.290 nan 0.000 0.544 63 Y N -0.079 120.200 120.300 -0.035 0.000 2.390 63 Y HA 0.503 5.053 4.550 -0.000 0.000 0.428 63 Y C 1.284 177.153 175.900 -0.051 0.000 1.338 63 Y CA 0.138 58.212 58.100 -0.044 0.000 1.977 63 Y CB 0.318 38.739 38.460 -0.065 0.000 1.730 63 Y HN 0.235 nan 8.280 nan 0.000 0.674 64 E N 0.221 120.492 120.200 0.119 0.000 2.639 64 E HA 0.391 4.741 4.350 -0.000 0.000 0.378 64 E C -2.182 174.431 176.600 0.021 0.000 1.002 64 E CA -0.109 56.311 56.400 0.034 0.000 0.747 64 E CB 0.389 30.089 29.700 0.000 0.000 1.571 64 E HN 0.300 nan 8.360 nan 0.000 0.382 65 V N 1.318 121.221 119.914 -0.019 0.000 2.850 65 V HA 0.582 4.702 4.120 -0.000 0.000 0.315 65 V C 0.596 176.677 176.094 -0.022 0.000 1.064 65 V CA -0.714 61.561 62.300 -0.043 0.000 0.979 65 V CB 1.696 33.370 31.823 -0.249 0.000 1.039 65 V HN 0.691 nan 8.190 nan 0.000 0.452 66 T N 0.084 114.658 114.554 0.033 0.000 2.882 66 T HA 0.813 5.163 4.350 -0.000 0.000 0.287 66 T C -0.356 174.398 174.700 0.090 0.000 0.992 66 T CA -0.189 61.942 62.100 0.051 0.000 1.076 66 T CB 1.447 70.349 68.868 0.056 0.000 0.961 66 T HN 1.371 nan 8.240 nan 0.000 0.490 67 A N 2.444 125.313 122.820 0.082 0.000 2.486 67 A HA 0.605 4.925 4.320 -0.000 0.000 0.300 67 A C -1.389 176.282 177.584 0.144 0.000 1.048 67 A CA -0.947 51.161 52.037 0.118 0.000 0.696 67 A CB 1.193 20.252 19.000 0.100 0.000 1.278 67 A HN 0.864 nan 8.150 nan 0.000 0.405 68 Y N 1.548 121.836 120.300 -0.020 0.000 2.309 68 Y HA 0.536 5.086 4.550 -0.000 0.000 0.327 68 Y C -0.502 175.449 175.900 0.085 0.000 1.172 68 Y CA -0.759 57.350 58.100 0.014 0.000 1.280 68 Y CB 0.746 39.184 38.460 -0.037 0.000 1.234 68 Y HN 0.443 nan 8.280 nan 0.000 0.512 69 I N 9.195 129.476 120.570 -0.482 0.000 2.307 69 I HA 0.325 4.495 4.170 -0.000 0.000 0.287 69 I C -2.252 173.381 176.117 -0.805 0.000 1.054 69 I CA -2.706 58.287 61.300 -0.512 0.000 1.218 69 I CB 0.733 38.445 38.000 -0.480 0.000 1.398 69 I HN 0.492 nan 8.210 nan 0.000 0.475 70 P HA 0.519 nan 4.420 nan 0.000 0.274 70 P C 0.207 177.506 177.300 -0.003 0.000 1.237 70 P CA -0.015 62.891 63.100 -0.323 0.000 0.793 70 P CB 0.858 32.452 31.700 -0.176 0.000 0.977 71 G N 0.822 109.727 108.800 0.175 0.000 2.757 71 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.638 71 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.638 71 G C -1.236 173.688 174.900 0.039 0.000 1.344 71 G CA -0.794 44.376 45.100 0.117 0.000 0.855 71 G HN 0.535 nan 8.290 nan 0.000 0.537 72 E N 0.438 120.637 120.200 -0.000 0.000 2.200 72 E HA 0.515 4.864 4.350 -0.000 0.000 0.283 72 E C 0.664 177.287 176.600 0.037 0.000 1.015 72 E CA 0.048 56.459 56.400 0.017 0.000 0.819 72 E CB 1.266 30.958 29.700 -0.013 0.000 1.081 72 E HN 2.162 nan 8.360 nan 0.000 0.397 73 G N 3.208 112.047 108.800 0.066 0.000 2.825 73 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.686 73 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.686 73 G C -0.506 174.461 174.900 0.111 0.000 1.362 73 G CA -0.035 45.097 45.100 0.053 0.000 0.975 73 G HN 0.842 nan 8.290 nan 0.000 0.594 74 H N 0.063 119.134 119.070 0.001 0.000 2.928 74 H HA 0.644 5.200 4.556 -0.000 0.000 0.285 74 H C 0.274 175.607 175.328 0.008 0.000 1.438 74 H CA -0.327 55.722 56.048 0.002 0.000 1.176 74 H CB 1.200 30.959 29.762 -0.005 0.000 1.864 74 H HN 0.820 nan 8.280 nan 0.000 0.567 75 N N 0.931 119.703 118.700 0.120 0.000 2.240 75 N HA 0.073 4.813 4.740 -0.000 0.000 0.240 75 N C -0.723 174.876 175.510 0.147 0.000 1.277 75 N CA -0.320 52.756 53.050 0.045 0.000 0.873 75 N CB 0.649 39.163 38.487 0.046 0.000 1.222 75 N HN 0.210 nan 8.380 nan 0.000 0.507 76 L N 1.256 122.720 121.223 0.402 0.000 2.397 76 L HA 0.421 4.761 4.340 -0.000 0.000 0.271 76 L C 0.458 177.438 176.870 0.183 0.000 1.148 76 L CA 0.460 55.456 54.840 0.260 0.000 0.825 76 L CB 0.433 42.606 42.059 0.191 0.000 1.117 76 L HN 0.262 nan 8.230 nan 0.000 0.456 77 Q N 0.447 120.315 119.800 0.113 0.000 2.615 77 Q HA 0.203 4.542 4.340 -0.000 0.000 0.298 77 Q C -0.234 175.797 176.000 0.052 0.000 1.023 77 Q CA -0.766 55.087 55.803 0.083 0.000 0.768 77 Q CB 1.921 30.707 28.738 0.080 0.000 1.500 77 Q HN 0.497 nan 8.270 nan 0.000 0.441 78 E N 0.617 120.831 120.200 0.024 0.000 2.385 78 E HA -0.130 4.220 4.350 -0.000 0.000 0.201 78 E C -0.323 176.104 176.600 -0.288 0.000 1.250 78 E CA 0.784 57.125 56.400 -0.099 0.000 1.104 78 E CB 0.063 29.703 29.700 -0.101 0.000 1.174 78 E HN 0.416 nan 8.360 nan 0.000 0.461 79 H N -2.005 117.076 119.070 0.019 0.000 3.676 79 H HA 0.071 4.627 4.556 -0.000 0.000 0.268 79 H C -0.308 175.025 175.328 0.008 0.000 1.127 79 H CA -0.206 55.847 56.048 0.009 0.000 1.162 79 H CB 0.343 30.108 29.762 0.005 0.000 1.967 79 H HN -0.089 nan 8.280 nan 0.000 0.850 80 S N 1.967 117.726 115.700 0.099 0.000 2.509 80 S HA 0.058 4.528 4.470 -0.000 0.000 0.287 80 S C 0.684 175.314 174.600 0.049 0.000 1.248 80 S CA 0.044 58.290 58.200 0.078 0.000 1.089 80 S CB 1.112 64.360 63.200 0.080 0.000 0.900 80 S HN 0.182 nan 8.310 nan 0.000 0.496 81 V N 5.867 125.798 119.914 0.027 0.000 2.963 81 V HA 0.603 4.723 4.120 -0.000 0.000 0.306 81 V C 0.104 176.231 176.094 0.055 0.000 1.077 81 V CA 0.438 62.719 62.300 -0.032 0.000 1.124 81 V CB 1.463 33.184 31.823 -0.169 0.000 0.987 81 V HN 0.654 nan 8.190 nan 0.000 0.487 82 V N 6.341 126.310 119.914 0.091 0.000 3.264 82 V HA 0.430 4.550 4.120 -0.000 0.000 0.294 82 V C -1.705 174.576 176.094 0.313 0.000 1.429 82 V CA -0.878 61.575 62.300 0.256 0.000 1.053 82 V CB 2.201 34.099 31.823 0.125 0.000 1.128 82 V HN 0.937 nan 8.190 nan 0.000 0.452 83 L N 4.292 125.683 121.223 0.280 0.000 2.289 83 L HA 0.617 4.957 4.340 -0.000 0.000 0.285 83 L C -0.587 176.358 176.870 0.126 0.000 1.049 83 L CA -0.179 54.773 54.840 0.186 0.000 0.804 83 L CB 1.374 43.416 42.059 -0.028 0.000 1.195 83 L HN 0.767 nan 8.230 nan 0.000 0.428 84 I N 5.127 125.795 120.570 0.162 0.000 2.428 84 I HA 0.328 4.498 4.170 -0.000 0.000 0.296 84 I C 1.016 177.322 176.117 0.314 0.000 0.985 84 I CA 0.157 61.565 61.300 0.179 0.000 1.260 84 I CB 1.349 39.401 38.000 0.087 0.000 1.389 84 I HN 0.712 nan 8.210 nan 0.000 0.484 85 R N 4.191 124.888 120.500 0.330 0.000 2.342 85 R HA 0.327 4.667 4.340 -0.000 0.000 0.204 85 R C 0.258 176.718 176.300 0.267 0.000 0.882 85 R CA 0.581 56.916 56.100 0.392 0.000 1.041 85 R CB 0.335 30.837 30.300 0.336 0.000 1.188 85 R HN 0.878 nan 8.270 nan 0.000 0.598 86 G N -0.154 108.823 108.800 0.296 0.000 3.277 86 G HA2 0.091 4.051 3.960 -0.000 0.000 0.684 86 G HA3 0.091 4.051 3.960 -0.000 0.000 0.684 86 G C -0.196 174.730 174.900 0.042 0.000 0.923 86 G CA -0.174 44.981 45.100 0.091 0.000 0.779 86 G HN 0.658 nan 8.290 nan 0.000 0.508 87 G N 2.648 111.414 108.800 -0.056 0.000 1.932 87 G HA2 0.651 4.611 3.960 -0.000 0.000 0.260 87 G HA3 0.651 4.611 3.960 -0.000 0.000 0.260 87 G C 0.046 174.872 174.900 -0.123 0.000 1.708 87 G CA 0.297 45.412 45.100 0.025 0.000 0.912 87 G HN 1.440 nan 8.290 nan 0.000 0.710 88 R N -0.036 120.381 120.500 -0.138 0.000 3.038 88 R HA 0.707 5.047 4.340 -0.000 0.000 0.263 88 R C -0.763 175.446 176.300 -0.152 0.000 1.208 88 R CA -0.401 55.599 56.100 -0.167 0.000 1.116 88 R CB 0.450 30.672 30.300 -0.129 0.000 1.045 88 R HN 0.523 nan 8.270 nan 0.000 0.549 89 V N 0.794 120.623 119.914 -0.143 0.000 2.559 89 V HA 0.103 4.223 4.120 -0.000 0.000 0.289 89 V C 0.639 176.671 176.094 -0.105 0.000 1.036 89 V CA -0.845 61.369 62.300 -0.144 0.000 0.887 89 V CB 1.618 33.283 31.823 -0.264 0.000 1.022 89 V HN 0.746 nan 8.190 nan 0.000 0.442 90 K N 1.481 121.840 120.400 -0.069 0.000 2.173 90 K HA -0.214 4.106 4.320 -0.000 0.000 0.207 90 K C 1.377 177.941 176.600 -0.059 0.000 1.046 90 K CA 1.982 58.237 56.287 -0.052 0.000 0.929 90 K CB 0.125 32.605 32.500 -0.033 0.000 0.720 90 K HN 0.744 nan 8.250 nan 0.000 0.453 91 D N -0.243 120.109 120.400 -0.080 0.000 2.234 91 D HA 0.031 4.671 4.640 -0.000 0.000 0.205 91 D C 0.130 176.383 176.300 -0.078 0.000 0.962 91 D CA 0.531 54.486 54.000 -0.076 0.000 0.855 91 D CB 0.320 41.065 40.800 -0.093 0.000 0.951 91 D HN 0.044 nan 8.370 nan 0.000 0.500 92 L N 0.727 121.889 121.223 -0.101 0.000 2.341 92 L HA 0.444 4.784 4.340 -0.000 0.000 0.278 92 L C -2.356 174.477 176.870 -0.061 0.000 1.005 92 L CA -2.200 52.589 54.840 -0.085 0.000 0.818 92 L CB 1.996 43.983 42.059 -0.120 0.000 1.259 92 L HN -0.277 nan 8.230 nan 0.000 0.418 93 P HA 0.100 nan 4.420 nan 0.000 0.266 93 P C 0.321 177.611 177.300 -0.017 0.000 1.215 93 P CA 0.188 63.273 63.100 -0.024 0.000 0.763 93 P CB 0.687 32.378 31.700 -0.014 0.000 0.806 94 G N 2.805 111.596 108.800 -0.015 0.000 2.269 94 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.237 94 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.237 94 G C -0.265 174.642 174.900 0.012 0.000 0.761 94 G CA -0.174 44.927 45.100 0.002 0.000 1.141 94 G HN 0.471 nan 8.290 nan 0.000 0.319 95 V N 2.615 122.524 119.914 -0.007 0.000 2.763 95 V HA 0.327 4.447 4.120 -0.000 0.000 0.257 95 V C 0.783 176.855 176.094 -0.038 0.000 0.906 95 V CA -0.743 61.561 62.300 0.007 0.000 0.894 95 V CB 1.076 32.871 31.823 -0.047 0.000 1.052 95 V HN 0.655 nan 8.190 nan 0.000 0.491 96 R N 1.616 122.117 120.500 0.001 0.000 2.480 96 R HA 0.386 4.726 4.340 -0.000 0.000 0.277 96 R C -1.045 174.829 176.300 -0.710 0.000 1.008 96 R CA 0.217 56.111 56.100 -0.342 0.000 1.090 96 R CB 0.298 30.326 30.300 -0.454 0.000 1.234 96 R HN 0.632 nan 8.270 nan 0.000 0.549 97 Y N -1.721 118.535 120.300 -0.074 0.000 2.519 97 Y HA 0.285 4.835 4.550 -0.000 0.000 0.336 97 Y C -0.374 175.481 175.900 -0.076 0.000 1.089 97 Y CA -1.130 56.950 58.100 -0.035 0.000 1.025 97 Y CB 1.081 39.549 38.460 0.013 0.000 1.318 97 Y HN -0.016 nan 8.280 nan 0.000 0.452 98 H N 1.410 120.612 119.070 0.220 0.000 2.463 98 H HA 0.494 5.050 4.556 -0.000 0.000 0.332 98 H C -0.553 174.853 175.328 0.129 0.000 1.127 98 H CA -0.697 55.453 56.048 0.169 0.000 1.238 98 H CB 1.482 31.315 29.762 0.117 0.000 1.478 98 H HN 0.542 nan 8.280 nan 0.000 0.499 99 I N 2.262 122.955 120.570 0.204 0.000 3.004 99 I HA 0.025 4.195 4.170 -0.000 0.000 0.287 99 I C -0.575 175.578 176.117 0.059 0.000 1.144 99 I CA 0.020 61.379 61.300 0.099 0.000 1.353 99 I CB 0.857 38.869 38.000 0.021 0.000 1.417 99 I HN 0.300 nan 8.210 nan 0.000 0.602 100 V N 6.827 126.747 119.914 0.010 0.000 2.357 100 V HA 0.430 4.550 4.120 -0.000 0.000 0.284 100 V C -0.013 176.031 176.094 -0.083 0.000 1.018 100 V CA -0.983 61.280 62.300 -0.062 0.000 0.841 100 V CB 1.038 32.787 31.823 -0.124 0.000 0.991 100 V HN 0.508 nan 8.190 nan 0.000 0.437 101 R N 3.311 123.756 120.500 -0.090 0.000 2.489 101 R HA 0.415 4.755 4.340 -0.000 0.000 0.287 101 R C 1.225 177.480 176.300 -0.074 0.000 1.053 101 R CA 0.628 56.693 56.100 -0.058 0.000 1.036 101 R CB 0.248 30.533 30.300 -0.025 0.000 0.966 101 R HN 1.161 nan 8.270 nan 0.000 0.432 102 G N 0.670 109.434 108.800 -0.060 0.000 2.148 102 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.203 102 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.203 102 G C -0.368 174.454 174.900 -0.129 0.000 0.993 102 G CA -0.144 44.911 45.100 -0.075 0.000 0.661 102 G HN 0.423 nan 8.290 nan 0.000 0.518 103 V N 0.368 120.182 119.914 -0.166 0.000 2.709 103 V HA 0.738 4.858 4.120 -0.000 0.000 0.308 103 V C 0.858 176.822 176.094 -0.215 0.000 1.062 103 V CA -0.546 61.557 62.300 -0.328 0.000 0.901 103 V CB 1.136 32.642 31.823 -0.528 0.000 1.003 103 V HN 0.623 nan 8.190 nan 0.000 0.425 104 Y N 1.395 121.679 120.300 -0.027 0.000 2.892 104 Y HA -0.368 4.182 4.550 -0.000 0.000 0.465 104 Y C 1.361 177.259 175.900 -0.002 0.000 1.195 104 Y CA 0.879 58.972 58.100 -0.012 0.000 2.512 104 Y CB -0.837 37.617 38.460 -0.010 0.000 1.230 104 Y HN 0.653 nan 8.280 nan 0.000 0.633 105 D N 0.938 121.469 120.400 0.218 0.000 2.378 105 D HA 0.214 4.854 4.640 -0.000 0.000 0.227 105 D C 0.247 176.605 176.300 0.098 0.000 1.012 105 D CA 1.149 55.221 54.000 0.121 0.000 0.905 105 D CB -0.385 40.475 40.800 0.100 0.000 0.895 105 D HN 0.564 nan 8.370 nan 0.000 0.532 106 A N 0.640 123.515 122.820 0.091 0.000 2.260 106 A HA 0.633 4.953 4.320 -0.000 0.000 0.312 106 A C 0.671 178.276 177.584 0.036 0.000 1.321 106 A CA -0.544 51.530 52.037 0.061 0.000 0.928 106 A CB 0.405 19.428 19.000 0.038 0.000 1.158 106 A HN 0.139 nan 8.150 nan 0.000 0.542 107 A N 2.485 125.333 122.820 0.047 0.000 2.325 107 A HA 0.628 4.948 4.320 -0.000 0.000 0.260 107 A C 0.956 178.555 177.584 0.025 0.000 1.133 107 A CA 0.325 52.381 52.037 0.032 0.000 0.801 107 A CB -0.211 18.811 19.000 0.037 0.000 1.092 107 A HN 1.494 nan 8.150 nan 0.000 0.504 108 G N -1.962 106.850 108.800 0.020 0.000 2.502 108 G HA2 0.486 4.446 3.960 -0.000 0.000 0.305 108 G HA3 0.486 4.446 3.960 -0.000 0.000 0.305 108 G C -0.396 174.531 174.900 0.044 0.000 1.190 108 G CA -0.493 44.624 45.100 0.030 0.000 0.933 108 G HN 0.839 nan 8.290 nan 0.000 0.503 109 V N 1.067 121.020 119.914 0.065 0.000 2.485 109 V HA 0.080 4.200 4.120 -0.000 0.000 0.287 109 V C 0.975 177.076 176.094 0.013 0.000 1.022 109 V CA -0.246 62.081 62.300 0.044 0.000 1.067 109 V CB 0.665 32.508 31.823 0.035 0.000 0.967 109 V HN 0.702 nan 8.190 nan 0.000 0.479 110 K N 4.487 124.890 120.400 0.006 0.000 2.412 110 K HA 0.033 4.353 4.320 -0.000 0.000 0.284 110 K C 0.226 176.817 176.600 -0.015 0.000 1.046 110 K CA 0.096 56.382 56.287 -0.003 0.000 0.999 110 K CB 0.047 32.545 32.500 -0.003 0.000 0.941 110 K HN 0.831 nan 8.250 nan 0.000 0.474 111 D N 1.112 121.504 120.400 -0.014 0.000 3.077 111 D HA -0.190 4.450 4.640 -0.000 0.000 0.212 111 D C -0.206 176.075 176.300 -0.031 0.000 1.125 111 D CA 0.890 54.878 54.000 -0.019 0.000 0.970 111 D CB -0.770 40.018 40.800 -0.019 0.000 1.110 111 D HN 0.716 nan 8.370 nan 0.000 0.419 112 R N 0.898 121.375 120.500 -0.039 0.000 2.442 112 R HA 0.126 4.466 4.340 -0.000 0.000 0.291 112 R C 1.060 177.338 176.300 -0.037 0.000 1.069 112 R CA 0.109 56.172 56.100 -0.061 0.000 1.022 112 R CB 0.580 30.821 30.300 -0.098 0.000 0.976 112 R HN -0.230 nan 8.270 nan 0.000 0.443 113 K N 2.955 123.332 120.400 -0.038 0.000 2.350 113 K HA 0.123 4.443 4.320 -0.000 0.000 0.196 113 K C -0.044 176.547 176.600 -0.016 0.000 1.084 113 K CA 0.798 57.072 56.287 -0.021 0.000 0.967 113 K CB 0.440 32.928 32.500 -0.019 0.000 0.950 113 K HN 0.479 nan 8.250 nan 0.000 0.512 114 K N 1.675 122.059 120.400 -0.027 0.000 2.211 114 K HA 0.202 4.522 4.320 -0.000 0.000 0.275 114 K C -0.430 176.174 176.600 0.007 0.000 1.024 114 K CA -0.084 56.195 56.287 -0.013 0.000 0.887 114 K CB 1.101 33.588 32.500 -0.022 0.000 1.084 114 K HN -0.034 nan 8.250 nan 0.000 0.463 115 S N 1.728 117.452 115.700 0.040 0.000 3.797 115 S HA -0.143 4.327 4.470 -0.000 0.000 0.374 115 S C 0.822 175.511 174.600 0.148 0.000 0.970 115 S CA 0.496 58.751 58.200 0.091 0.000 1.177 115 S CB -1.008 62.271 63.200 0.132 0.000 0.891 115 S HN 0.696 nan 8.310 nan 0.000 0.491 116 R N 0.850 121.405 120.500 0.090 0.000 2.235 116 R HA -0.018 4.322 4.340 -0.000 0.000 0.213 116 R C 2.448 178.803 176.300 0.093 0.000 1.059 116 R CA 1.203 57.363 56.100 0.100 0.000 0.997 116 R CB -0.256 30.071 30.300 0.045 0.000 0.884 116 R HN 0.518 nan 8.270 nan 0.000 0.462 117 S N 1.431 117.166 115.700 0.057 0.000 2.399 117 S HA -0.122 4.348 4.470 -0.000 0.000 0.231 117 S C 1.500 176.081 174.600 -0.031 0.000 1.022 117 S CA 1.204 59.410 58.200 0.009 0.000 0.983 117 S CB 0.124 63.325 63.200 0.001 0.000 0.803 117 S HN 0.256 nan 8.310 nan 0.000 0.480 118 K N -0.770 119.612 120.400 -0.029 0.000 2.444 118 K HA 0.125 4.445 4.320 -0.000 0.000 0.193 118 K C -0.080 176.193 176.600 -0.546 0.000 1.024 118 K CA 0.401 56.535 56.287 -0.255 0.000 1.077 118 K CB 0.141 32.481 32.500 -0.268 0.000 0.833 118 K HN 0.495 nan 8.250 nan 0.000 0.517 119 Y N -0.177 120.094 120.300 -0.048 0.000 2.738 119 Y HA 0.233 4.783 4.550 -0.000 0.000 0.249 119 Y C 0.677 176.548 175.900 -0.047 0.000 1.153 119 Y CA -0.710 57.361 58.100 -0.050 0.000 1.165 119 Y CB 1.135 39.572 38.460 -0.039 0.000 1.235 119 Y HN 0.069 nan 8.280 nan 0.000 0.559 120 G N 1.874 110.687 108.800 0.022 0.000 2.372 120 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.290 120 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.290 120 G C -0.161 174.749 174.900 0.018 0.000 0.965 120 G CA 0.943 46.038 45.100 -0.008 0.000 1.263 120 G HN 0.239 nan 8.290 nan 0.000 0.498 121 T N 0.782 115.354 114.554 0.029 0.000 2.879 121 T HA 0.485 4.835 4.350 -0.000 0.000 0.290 121 T C 0.417 175.122 174.700 0.009 0.000 0.993 121 T CA -0.719 61.395 62.100 0.023 0.000 0.975 121 T CB 1.714 70.603 68.868 0.034 0.000 0.981 121 T HN 0.462 nan 8.240 nan 0.000 0.439 122 K N 1.829 122.229 120.400 0.001 0.000 2.286 122 K HA 0.259 4.579 4.320 -0.000 0.000 0.256 122 K C 0.171 176.771 176.600 -0.001 0.000 0.999 122 K CA -0.373 55.912 56.287 -0.003 0.000 0.908 122 K CB 0.352 32.848 32.500 -0.006 0.000 0.981 122 K HN 0.322 nan 8.250 nan 0.000 0.500 123 K N 3.522 123.920 120.400 -0.003 0.000 2.383 123 K HA 0.135 4.455 4.320 -0.000 0.000 0.286 123 K C -2.172 174.427 176.600 -0.003 0.000 1.051 123 K CA -1.338 54.948 56.287 -0.002 0.000 0.974 123 K CB 0.216 32.715 32.500 -0.003 0.000 0.968 123 K HN 0.350 nan 8.250 nan 0.000 0.475 124 P HA 0.025 nan 4.420 nan 0.000 0.268 124 P C -0.682 176.616 177.300 -0.003 0.000 1.204 124 P CA -0.337 62.761 63.100 -0.004 0.000 0.768 124 P CB 0.886 32.584 31.700 -0.004 0.000 0.842 125 K N 0.000 120.398 120.400 -0.003 0.000 2.780 125 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 125 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 125 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 125 K HN 0.000 nan 8.250 nan 0.000 0.543