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 3oge_1_L DATA FIRST_RESID 5 DATA SEQUENCE PTINQLVRKG REKVRKKSKV PALKGAPFRR GVCTVVRTVT PKKPNSALRK DATA SEQUENCE VAKVRLTSGY EVTAYIPGEG HNLQEHSVVL IRGGRVKDLP GVRYHIVRGV DATA SEQUENCE YDAAGVKDRK KSRSKYGTKK PKEAA 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.299 177.300 -0.001 0.000 1.155 5 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 5 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 6 T N -1.623 112.931 114.554 -0.001 0.000 2.816 6 T HA 0.327 4.677 4.350 -0.000 0.000 0.282 6 T C 1.470 176.170 174.700 -0.001 0.000 0.993 6 T CA -0.771 61.329 62.100 -0.001 0.000 0.994 6 T CB 0.540 69.407 68.868 -0.001 0.000 1.025 6 T HN 0.251 nan 8.240 nan 0.000 0.529 7 I N 1.331 121.901 120.570 -0.001 0.000 2.127 7 I HA -0.167 4.003 4.170 -0.000 0.000 0.241 7 I C 2.674 178.790 176.117 -0.001 0.000 1.075 7 I CA 1.449 62.749 61.300 -0.001 0.000 1.334 7 I CB -1.473 36.526 38.000 -0.001 0.000 1.040 7 I HN 0.757 nan 8.210 nan 0.000 0.405 8 N N 0.896 119.596 118.700 -0.001 0.000 2.094 8 N HA -0.228 4.512 4.740 -0.000 0.000 0.191 8 N C 1.838 177.348 175.510 -0.001 0.000 1.023 8 N CA 1.440 54.489 53.050 -0.001 0.000 0.857 8 N CB -0.114 38.372 38.487 -0.001 0.000 1.013 8 N HN 0.474 nan 8.380 nan 0.000 0.426 9 Q N 0.281 120.080 119.800 -0.001 0.000 2.077 9 Q HA -0.140 4.200 4.340 -0.000 0.000 0.206 9 Q C 2.309 178.309 176.000 -0.001 0.000 0.989 9 Q CA 1.143 56.946 55.803 -0.001 0.000 0.853 9 Q CB -0.215 28.522 28.738 -0.001 0.000 0.907 9 Q HN 0.428 nan 8.270 nan 0.000 0.418 10 L N 0.086 121.308 121.223 -0.001 0.000 2.042 10 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 10 L C 2.426 179.295 176.870 -0.001 0.000 1.076 10 L CA 1.024 55.863 54.840 -0.001 0.000 0.749 10 L CB -0.738 41.320 42.059 -0.001 0.000 0.893 10 L HN 0.137 nan 8.230 nan 0.000 0.432 11 V N -0.156 119.758 119.914 -0.001 0.000 2.490 11 V HA -0.247 3.873 4.120 -0.000 0.000 0.250 11 V C 2.565 178.659 176.094 -0.001 0.000 1.061 11 V CA 1.574 63.873 62.300 -0.001 0.000 1.064 11 V CB -0.588 31.234 31.823 -0.001 0.000 0.670 11 V HN 0.449 nan 8.190 nan 0.000 0.461 12 R N -0.062 120.438 120.500 -0.001 0.000 2.029 12 R HA 0.008 4.348 4.340 -0.000 0.000 0.210 12 R C 2.387 178.687 176.300 -0.001 0.000 1.272 12 R CA 0.713 56.813 56.100 -0.001 0.000 0.998 12 R CB -0.624 29.675 30.300 -0.001 0.000 0.823 12 R HN 0.195 nan 8.270 nan 0.000 0.481 13 K N 0.271 120.671 120.400 -0.001 0.000 2.020 13 K HA -0.057 4.263 4.320 -0.000 0.000 0.212 13 K C 0.996 177.596 176.600 -0.001 0.000 1.050 13 K CA 1.340 57.627 56.287 -0.001 0.000 0.929 13 K CB -0.936 31.564 32.500 -0.001 0.000 0.714 13 K HN 0.656 nan 8.250 nan 0.000 0.443 14 G N 0.144 108.944 108.800 -0.001 0.000 2.781 14 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.683 14 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.683 14 G C -1.053 173.846 174.900 -0.001 0.000 1.390 14 G CA -0.554 44.545 45.100 -0.001 0.000 0.850 14 G HN 0.085 nan 8.290 nan 0.000 0.557 15 R N 0.384 120.883 120.500 -0.001 0.000 2.457 15 R HA 0.460 4.800 4.340 -0.000 0.000 0.284 15 R C 0.403 176.702 176.300 -0.002 0.000 1.024 15 R CA -0.591 55.508 56.100 -0.002 0.000 1.025 15 R CB 1.284 31.582 30.300 -0.002 0.000 1.063 15 R HN 0.772 nan 8.270 nan 0.000 0.493 16 E N 2.423 122.622 120.200 -0.002 0.000 2.109 16 E HA 0.082 4.432 4.350 -0.000 0.000 0.278 16 E C -0.607 175.992 176.600 -0.002 0.000 0.954 16 E CA -0.657 55.742 56.400 -0.002 0.000 0.779 16 E CB 0.801 30.500 29.700 -0.002 0.000 1.093 16 E HN 0.014 nan 8.360 nan 0.000 0.401 17 K N 3.665 124.064 120.400 -0.002 0.000 2.401 17 K HA 0.007 4.327 4.320 -0.000 0.000 0.278 17 K C 1.201 177.799 176.600 -0.003 0.000 1.018 17 K CA 0.134 56.419 56.287 -0.003 0.000 0.981 17 K CB 1.177 33.676 32.500 -0.003 0.000 0.933 17 K HN 0.528 nan 8.250 nan 0.000 0.477 18 V N 2.469 122.381 119.914 -0.004 0.000 2.221 18 V HA -0.124 3.996 4.120 -0.000 0.000 0.244 18 V C 0.783 176.874 176.094 -0.004 0.000 1.043 18 V CA 1.184 63.481 62.300 -0.004 0.000 0.996 18 V CB -0.866 30.954 31.823 -0.006 0.000 0.636 18 V HN 1.097 nan 8.190 nan 0.000 0.454 19 R N 0.876 121.373 120.500 -0.005 0.000 1.181 19 R HA -0.108 4.232 4.340 -0.000 0.000 0.422 19 R C -0.701 175.596 176.300 -0.006 0.000 1.335 19 R CA 0.621 56.718 56.100 -0.005 0.000 1.047 19 R CB -0.447 29.851 30.300 -0.003 0.000 3.189 19 R HN 0.956 nan 8.270 nan 0.000 0.504 20 K N 3.636 124.031 120.400 -0.008 0.000 2.267 20 K HA 0.457 4.777 4.320 -0.000 0.000 0.246 20 K C -1.058 175.535 176.600 -0.010 0.000 0.954 20 K CA -1.000 55.281 56.287 -0.010 0.000 0.824 20 K CB 1.493 33.985 32.500 -0.013 0.000 1.167 20 K HN 0.304 nan 8.250 nan 0.000 0.431 21 K N 1.064 121.457 120.400 -0.012 0.000 2.310 21 K HA 0.093 4.413 4.320 -0.000 0.000 0.290 21 K C -0.165 176.425 176.600 -0.017 0.000 1.077 21 K CA 0.021 56.302 56.287 -0.010 0.000 0.922 21 K CB 0.890 33.385 32.500 -0.009 0.000 1.057 21 K HN 0.654 nan 8.250 nan 0.000 0.479 22 S N 3.238 118.930 115.700 -0.014 0.000 2.752 22 S HA -0.079 4.391 4.470 -0.000 0.000 0.329 22 S C 1.028 175.608 174.600 -0.032 0.000 1.204 22 S CA 0.046 58.233 58.200 -0.022 0.000 1.252 22 S CB -0.117 63.074 63.200 -0.014 0.000 1.053 22 S HN 0.572 nan 8.310 nan 0.000 0.533 23 K N 3.261 123.630 120.400 -0.052 0.000 2.520 23 K HA 0.005 4.325 4.320 -0.000 0.000 0.197 23 K C -0.317 176.208 176.600 -0.126 0.000 1.043 23 K CA 0.644 56.883 56.287 -0.080 0.000 0.944 23 K CB 0.102 32.549 32.500 -0.088 0.000 0.770 23 K HN 0.508 nan 8.250 nan 0.000 0.480 24 V N 2.286 122.143 119.914 -0.094 0.000 2.614 24 V HA 0.129 4.249 4.120 -0.000 0.000 0.281 24 V C -2.579 173.536 176.094 0.035 0.000 1.031 24 V CA -1.234 61.007 62.300 -0.098 0.000 0.899 24 V CB 1.809 33.542 31.823 -0.151 0.000 1.037 24 V HN 0.042 nan 8.190 nan 0.000 0.456 25 P HA 0.238 nan 4.420 nan 0.000 0.237 25 P C 0.518 177.791 177.300 -0.045 0.000 1.788 25 P CA -0.048 63.063 63.100 0.017 0.000 1.061 25 P CB 0.764 32.472 31.700 0.013 0.000 1.967 26 A N 3.391 126.239 122.820 0.047 0.000 2.310 26 A HA 0.211 4.531 4.320 -0.000 0.000 0.230 26 A C 0.608 178.108 177.584 -0.141 0.000 1.294 26 A CA 0.005 52.010 52.037 -0.053 0.000 0.898 26 A CB -0.649 18.390 19.000 0.064 0.000 0.917 26 A HN 0.329 nan 8.150 nan 0.000 0.491 27 L N -2.480 118.631 121.223 -0.186 0.000 0.588 27 L HA -0.210 4.130 4.340 -0.000 0.000 0.356 27 L C 0.799 177.625 176.870 -0.073 0.000 0.994 27 L CA 1.238 55.984 54.840 -0.157 0.000 1.223 27 L CB -1.210 40.733 42.059 -0.193 0.000 0.021 27 L HN 0.712 nan 8.230 nan 0.000 0.092 28 K N 0.219 120.593 120.400 -0.043 0.000 3.371 28 K HA -0.232 4.088 4.320 -0.000 0.000 0.263 28 K C 1.074 177.658 176.600 -0.027 0.000 0.829 28 K CA 1.081 57.355 56.287 -0.023 0.000 0.606 28 K CB -1.653 30.839 32.500 -0.012 0.000 1.552 28 K HN 1.123 nan 8.250 nan 0.000 0.465 29 G N 0.161 108.940 108.800 -0.034 0.000 2.359 29 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.278 29 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.278 29 G C 0.264 175.134 174.900 -0.050 0.000 0.872 29 G CA 0.467 45.542 45.100 -0.041 0.000 1.185 29 G HN 0.710 nan 8.290 nan 0.000 0.474 30 A N 0.680 123.468 122.820 -0.053 0.000 2.302 30 A HA 0.792 5.112 4.320 -0.000 0.000 0.285 30 A C 0.033 177.538 177.584 -0.131 0.000 1.105 30 A CA -0.799 51.207 52.037 -0.052 0.000 0.816 30 A CB 0.779 19.772 19.000 -0.012 0.000 1.067 30 A HN 0.209 nan 8.150 nan 0.000 0.489 31 P HA -0.024 nan 4.420 nan 0.000 0.215 31 P C -0.413 176.320 177.300 -0.945 0.000 1.157 31 P CA 1.443 64.198 63.100 -0.576 0.000 0.868 31 P CB -0.014 31.455 31.700 -0.384 0.000 0.788 32 F N -3.588 116.371 119.950 0.015 0.000 2.668 32 F HA 0.575 5.102 4.527 -0.000 0.000 0.309 32 F C 0.200 176.006 175.800 0.009 0.000 1.117 32 F CA -1.155 56.856 58.000 0.018 0.000 0.951 32 F CB 1.411 40.419 39.000 0.012 0.000 1.323 32 F HN -0.516 nan 8.300 nan 0.000 0.451 33 R N 0.987 121.601 120.500 0.191 0.000 2.670 33 R HA 0.572 4.912 4.340 -0.000 0.000 0.289 33 R C -1.003 175.359 176.300 0.103 0.000 0.965 33 R CA -0.839 55.314 56.100 0.088 0.000 0.899 33 R CB 1.841 32.126 30.300 -0.024 0.000 1.173 33 R HN 0.756 nan 8.270 nan 0.000 0.456 34 R N 1.339 121.896 120.500 0.096 0.000 2.457 34 R HA 0.689 5.029 4.340 -0.000 0.000 0.284 34 R C -0.744 175.581 176.300 0.042 0.000 1.024 34 R CA -0.178 55.993 56.100 0.118 0.000 1.025 34 R CB 1.161 31.526 30.300 0.108 0.000 1.063 34 R HN 0.808 nan 8.270 nan 0.000 0.493 35 G N 1.097 109.922 108.800 0.043 0.000 2.608 35 G HA2 0.464 4.423 3.960 -0.000 0.000 0.291 35 G HA3 0.464 4.423 3.960 -0.000 0.000 0.291 35 G C -1.825 173.074 174.900 -0.001 0.000 1.425 35 G CA -0.563 44.537 45.100 0.001 0.000 0.787 35 G HN 0.467 nan 8.290 nan 0.000 0.484 36 V N -0.422 119.478 119.914 -0.024 0.000 2.604 36 V HA 0.400 4.520 4.120 -0.000 0.000 0.305 36 V C 0.294 176.366 176.094 -0.037 0.000 1.043 36 V CA -0.861 61.420 62.300 -0.032 0.000 0.888 36 V CB 1.458 33.243 31.823 -0.063 0.000 0.995 36 V HN 0.988 nan 8.190 nan 0.000 0.429 37 C N 2.726 122.013 119.300 -0.023 0.000 2.657 37 C HA 0.314 4.774 4.460 -0.000 0.000 0.420 37 C C 1.851 176.812 174.990 -0.048 0.000 1.323 37 C CA 0.781 59.786 59.018 -0.022 0.000 1.894 37 C CB 0.527 28.269 27.740 0.002 0.000 2.681 37 C HN 1.104 nan 8.230 nan 0.000 0.613 38 T N 1.187 115.718 114.554 -0.037 0.000 3.138 38 T HA 0.192 4.542 4.350 -0.000 0.000 0.245 38 T C 0.223 174.918 174.700 -0.009 0.000 0.982 38 T CA 0.531 62.603 62.100 -0.046 0.000 1.134 38 T CB 0.243 69.086 68.868 -0.043 0.000 1.032 38 T HN 0.489 nan 8.240 nan 0.000 0.442 39 V N 1.546 121.459 119.914 -0.000 0.000 2.919 39 V HA 0.750 4.870 4.120 -0.000 0.000 0.316 39 V C -0.763 175.338 176.094 0.012 0.000 1.077 39 V CA -0.787 61.522 62.300 0.014 0.000 0.977 39 V CB 2.051 33.882 31.823 0.013 0.000 1.039 39 V HN 0.058 nan 8.190 nan 0.000 0.441 40 V N 3.518 123.446 119.914 0.024 0.000 2.538 40 V HA 0.444 4.564 4.120 -0.000 0.000 0.265 40 V C 0.011 176.129 176.094 0.039 0.000 0.977 40 V CA -0.299 62.014 62.300 0.021 0.000 0.852 40 V CB 1.056 32.906 31.823 0.044 0.000 1.058 40 V HN 0.895 nan 8.190 nan 0.000 0.462 41 R N 1.600 122.116 120.500 0.026 0.000 3.112 41 R HA 0.776 5.116 4.340 -0.000 0.000 0.227 41 R C -0.507 175.818 176.300 0.041 0.000 1.519 41 R CA -0.213 55.909 56.100 0.037 0.000 1.051 41 R CB 2.210 32.529 30.300 0.031 0.000 1.652 41 R HN 0.540 nan 8.270 nan 0.000 0.517 42 T N 0.006 114.587 114.554 0.046 0.000 2.949 42 T HA 0.425 4.775 4.350 -0.000 0.000 0.300 42 T C -0.399 174.333 174.700 0.053 0.000 0.988 42 T CA -0.666 61.467 62.100 0.054 0.000 0.993 42 T CB 0.631 69.535 68.868 0.060 0.000 0.984 42 T HN 0.397 nan 8.240 nan 0.000 0.442 43 V N 2.340 122.292 119.914 0.063 0.000 3.096 43 V HA 0.973 5.093 4.120 -0.000 0.000 0.319 43 V C 0.295 176.427 176.094 0.065 0.000 1.082 43 V CA -0.531 61.805 62.300 0.059 0.000 1.022 43 V CB 1.351 33.210 31.823 0.060 0.000 1.103 43 V HN 1.107 nan 8.190 nan 0.000 0.455 44 T N 0.130 114.715 114.554 0.051 0.000 2.859 44 T HA 0.742 5.092 4.350 -0.000 0.000 0.281 44 T C -2.520 172.204 174.700 0.041 0.000 1.005 44 T CA -1.794 60.334 62.100 0.046 0.000 1.025 44 T CB 1.234 70.123 68.868 0.035 0.000 0.977 44 T HN 0.736 nan 8.240 nan 0.000 0.458 45 P HA 0.323 nan 4.420 nan 0.000 0.275 45 P C 0.287 177.598 177.300 0.018 0.000 1.270 45 P CA -0.759 62.357 63.100 0.028 0.000 0.791 45 P CB 0.674 32.391 31.700 0.027 0.000 1.089 46 K N 0.178 120.584 120.400 0.010 0.000 3.336 46 K HA 0.127 4.447 4.320 -0.000 0.000 0.252 46 K C 1.636 178.239 176.600 0.006 0.000 1.031 46 K CA -0.420 55.870 56.287 0.006 0.000 1.690 46 K CB -0.229 32.271 32.500 0.000 0.000 2.591 46 K HN 0.139 nan 8.250 nan 0.000 0.798 47 K N 0.363 120.764 120.400 0.002 0.000 1.975 47 K HA -0.141 4.178 4.320 -0.000 0.000 0.230 47 K C -1.140 175.463 176.600 0.004 0.000 1.044 47 K CA 2.145 58.433 56.287 0.003 0.000 1.022 47 K CB -0.964 31.536 32.500 0.000 0.000 0.739 47 K HN 0.363 nan 8.250 nan 0.000 0.446 48 P HA 0.195 nan 4.420 nan 0.000 0.259 48 P C -1.064 176.240 177.300 0.007 0.000 1.530 48 P CA 0.083 63.185 63.100 0.005 0.000 1.022 48 P CB 0.086 31.787 31.700 0.003 0.000 1.514 49 N N -0.790 117.915 118.700 0.009 0.000 2.741 49 N HA 0.546 5.286 4.740 -0.000 0.000 0.310 49 N C -1.015 174.505 175.510 0.017 0.000 1.295 49 N CA -0.652 52.405 53.050 0.012 0.000 0.893 49 N CB 1.247 39.741 38.487 0.012 0.000 1.247 49 N HN -0.178 nan 8.380 nan 0.000 0.596 50 S N -0.607 115.107 115.700 0.022 0.000 2.560 50 S HA 0.716 5.186 4.470 -0.000 0.000 0.283 50 S C -1.832 172.789 174.600 0.034 0.000 1.141 50 S CA -0.228 57.988 58.200 0.026 0.000 0.902 50 S CB 1.102 64.315 63.200 0.022 0.000 1.104 50 S HN 0.850 nan 8.310 nan 0.000 0.454 51 A N 2.945 125.789 122.820 0.041 0.000 2.462 51 A HA 0.644 4.964 4.320 -0.000 0.000 0.299 51 A C -2.322 175.297 177.584 0.058 0.000 1.047 51 A CA -0.653 51.415 52.037 0.053 0.000 0.581 51 A CB 0.226 19.266 19.000 0.067 0.000 1.466 51 A HN 0.935 nan 8.150 nan 0.000 0.616 52 L N 0.786 122.052 121.223 0.071 0.000 2.480 52 L HA 0.382 4.722 4.340 -0.000 0.000 0.253 52 L C -0.433 176.498 176.870 0.100 0.000 1.324 52 L CA -0.648 54.236 54.840 0.074 0.000 0.916 52 L CB 1.167 43.260 42.059 0.058 0.000 1.160 52 L HN 0.622 nan 8.230 nan 0.000 0.503 53 R N 1.278 121.858 120.500 0.133 0.000 2.537 53 R HA 0.176 4.516 4.340 -0.000 0.000 0.280 53 R C -0.252 176.117 176.300 0.114 0.000 1.058 53 R CA -0.138 56.087 56.100 0.208 0.000 1.057 53 R CB 0.199 30.709 30.300 0.349 0.000 0.973 53 R HN 0.085 nan 8.270 nan 0.000 0.438 54 K N 2.206 122.610 120.400 0.007 0.000 2.285 54 K HA 0.303 4.623 4.320 -0.000 0.000 0.286 54 K C -0.572 175.878 176.600 -0.251 0.000 1.072 54 K CA -0.262 55.977 56.287 -0.081 0.000 0.913 54 K CB 0.778 33.270 32.500 -0.013 0.000 1.067 54 K HN 0.425 nan 8.250 nan 0.000 0.479 55 V N -0.800 119.038 119.914 -0.126 0.000 3.167 55 V HA 0.959 5.079 4.120 -0.000 0.000 0.310 55 V C -0.944 175.097 176.094 -0.089 0.000 1.207 55 V CA -1.507 60.731 62.300 -0.104 0.000 1.059 55 V CB 2.049 33.882 31.823 0.017 0.000 1.079 55 V HN 0.589 nan 8.190 nan 0.000 0.446 56 A N 0.762 123.548 122.820 -0.057 0.000 2.437 56 A HA 0.691 5.010 4.320 -0.000 0.000 0.293 56 A C -0.657 176.920 177.584 -0.011 0.000 1.038 56 A CA -0.748 51.263 52.037 -0.044 0.000 0.708 56 A CB 1.295 20.252 19.000 -0.072 0.000 1.251 56 A HN 0.812 nan 8.150 nan 0.000 0.409 57 K N 1.285 121.683 120.400 -0.003 0.000 2.339 57 K HA 0.464 4.784 4.320 -0.000 0.000 0.286 57 K C -0.741 175.852 176.600 -0.013 0.000 1.050 57 K CA -0.007 56.280 56.287 0.001 0.000 0.956 57 K CB 1.068 33.571 32.500 0.005 0.000 0.990 57 K HN 0.434 nan 8.250 nan 0.000 0.475 58 V N 3.540 123.443 119.914 -0.018 0.000 2.487 58 V HA 0.281 4.401 4.120 -0.000 0.000 0.298 58 V C -0.268 175.807 176.094 -0.031 0.000 1.028 58 V CA -1.033 61.250 62.300 -0.029 0.000 0.860 58 V CB 1.504 33.305 31.823 -0.037 0.000 0.991 58 V HN 0.622 nan 8.190 nan 0.000 0.427 59 R N 4.684 125.165 120.500 -0.032 0.000 2.242 59 R HA 0.362 4.702 4.340 -0.000 0.000 0.334 59 R C -0.390 175.898 176.300 -0.021 0.000 1.071 59 R CA -0.162 55.923 56.100 -0.024 0.000 0.922 59 R CB -0.054 30.222 30.300 -0.039 0.000 1.023 59 R HN 0.565 nan 8.270 nan 0.000 0.458 60 L N 2.873 124.093 121.223 -0.005 0.000 2.475 60 L HA 0.108 4.448 4.340 -0.000 0.000 0.250 60 L C 1.696 178.567 176.870 0.002 0.000 1.224 60 L CA 0.717 55.548 54.840 -0.015 0.000 0.821 60 L CB 0.591 42.636 42.059 -0.023 0.000 1.141 60 L HN 0.953 nan 8.230 nan 0.000 0.494 61 T N -3.540 111.012 114.554 -0.004 0.000 2.951 61 T HA -0.068 4.282 4.350 -0.000 0.000 0.268 61 T C 1.053 175.769 174.700 0.026 0.000 1.073 61 T CA 0.867 62.969 62.100 0.003 0.000 1.134 61 T CB -0.297 68.571 68.868 -0.000 0.000 0.884 61 T HN 0.538 nan 8.240 nan 0.000 0.479 62 S N 0.927 116.655 115.700 0.048 0.000 2.815 62 S HA 0.532 5.002 4.470 -0.000 0.000 0.254 62 S C 1.801 176.537 174.600 0.226 0.000 1.197 62 S CA -0.253 58.020 58.200 0.121 0.000 1.216 62 S CB -0.689 62.564 63.200 0.088 0.000 0.871 62 S HN 0.878 nan 8.310 nan 0.000 0.473 63 G N 0.463 109.329 108.800 0.110 0.000 2.366 63 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.263 63 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.263 63 G C 0.304 175.236 174.900 0.052 0.000 0.986 63 G CA 0.896 46.029 45.100 0.056 0.000 0.632 63 G HN 0.584 nan 8.290 nan 0.000 0.555 64 Y N 0.246 120.522 120.300 -0.041 0.000 2.227 64 Y HA 0.467 5.017 4.550 -0.000 0.000 0.405 64 Y C 1.237 177.104 175.900 -0.055 0.000 1.290 64 Y CA 0.871 58.944 58.100 -0.046 0.000 1.892 64 Y CB 0.277 38.699 38.460 -0.064 0.000 1.626 64 Y HN 0.324 nan 8.280 nan 0.000 0.700 65 E N -0.033 120.261 120.200 0.156 0.000 2.748 65 E HA 0.473 4.823 4.350 -0.000 0.000 0.320 65 E C -2.209 174.423 176.600 0.053 0.000 0.996 65 E CA -0.370 56.061 56.400 0.053 0.000 0.835 65 E CB 1.173 30.884 29.700 0.017 0.000 1.265 65 E HN 0.379 nan 8.360 nan 0.000 0.420 66 V N -0.087 119.828 119.914 0.001 0.000 3.007 66 V HA 0.710 4.830 4.120 -0.000 0.000 0.311 66 V C 0.150 176.267 176.094 0.038 0.000 1.120 66 V CA -0.763 61.554 62.300 0.029 0.000 0.980 66 V CB 1.373 33.158 31.823 -0.063 0.000 1.033 66 V HN 0.712 nan 8.190 nan 0.000 0.429 67 T N 0.446 115.049 114.554 0.082 0.000 2.913 67 T HA 0.801 5.151 4.350 -0.000 0.000 0.297 67 T C 0.038 174.805 174.700 0.111 0.000 1.029 67 T CA 0.263 62.407 62.100 0.073 0.000 1.104 67 T CB 1.228 70.138 68.868 0.071 0.000 0.964 67 T HN 2.041 nan 8.240 nan 0.000 0.532 68 A N 1.856 124.724 122.820 0.080 0.000 2.539 68 A HA 0.631 4.951 4.320 -0.000 0.000 0.296 68 A C -1.476 176.161 177.584 0.088 0.000 1.073 68 A CA -1.043 51.056 52.037 0.104 0.000 0.700 68 A CB 1.204 20.262 19.000 0.098 0.000 1.296 68 A HN 0.887 nan 8.150 nan 0.000 0.405 69 Y N 0.761 121.032 120.300 -0.049 0.000 2.320 69 Y HA 0.594 5.144 4.550 -0.000 0.000 0.324 69 Y C -0.480 175.475 175.900 0.092 0.000 1.190 69 Y CA -0.471 57.625 58.100 -0.008 0.000 1.215 69 Y CB 0.944 39.333 38.460 -0.117 0.000 1.221 69 Y HN 0.458 nan 8.280 nan 0.000 0.486 70 I N 8.625 128.719 120.570 -0.792 0.000 2.307 70 I HA 0.314 4.484 4.170 -0.000 0.000 0.287 70 I C -2.172 173.605 176.117 -0.566 0.000 1.054 70 I CA -2.587 58.387 61.300 -0.545 0.000 1.218 70 I CB 0.629 38.325 38.000 -0.506 0.000 1.398 70 I HN 0.522 nan 8.210 nan 0.000 0.475 71 P HA 0.339 nan 4.420 nan 0.000 0.271 71 P C 0.368 177.787 177.300 0.199 0.000 1.244 71 P CA 0.158 63.343 63.100 0.141 0.000 0.793 71 P CB 0.481 32.066 31.700 -0.193 0.000 0.984 72 G N 0.141 109.231 108.800 0.483 0.000 2.796 72 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.226 72 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.226 72 G C -1.089 173.950 174.900 0.232 0.000 1.381 72 G CA -0.662 44.731 45.100 0.488 0.000 0.867 72 G HN 0.546 nan 8.290 nan 0.000 0.552 73 E N 0.655 120.938 120.200 0.139 0.000 2.146 73 E HA 0.517 4.867 4.350 -0.000 0.000 0.282 73 E C 0.676 177.319 176.600 0.072 0.000 0.989 73 E CA 0.262 56.713 56.400 0.086 0.000 0.799 73 E CB 1.114 30.837 29.700 0.039 0.000 1.088 73 E HN 2.062 nan 8.360 nan 0.000 0.397 74 G N 3.057 111.895 108.800 0.063 0.000 2.755 74 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.686 74 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.686 74 G C -0.503 174.442 174.900 0.075 0.000 1.427 74 G CA -0.123 44.981 45.100 0.007 0.000 0.873 74 G HN 0.823 nan 8.290 nan 0.000 0.580 75 H N -0.689 118.384 119.070 0.005 0.000 3.054 75 H HA 0.703 5.259 4.556 -0.000 0.000 0.271 75 H C -0.254 175.077 175.328 0.004 0.000 1.551 75 H CA -0.232 55.818 56.048 0.002 0.000 1.196 75 H CB 1.214 30.968 29.762 -0.014 0.000 1.867 75 H HN 1.187 nan 8.280 nan 0.000 0.637 76 N N 0.932 119.787 118.700 0.259 0.000 2.639 76 N HA 0.204 4.944 4.740 -0.000 0.000 0.265 76 N C -1.535 174.102 175.510 0.213 0.000 1.689 76 N CA -0.308 52.832 53.050 0.150 0.000 0.813 76 N CB -0.002 38.530 38.487 0.075 0.000 1.353 76 N HN 0.481 nan 8.380 nan 0.000 0.510 77 L N 0.609 122.063 121.223 0.385 0.000 2.356 77 L HA 0.500 4.839 4.340 -0.000 0.000 0.277 77 L C -0.063 176.894 176.870 0.146 0.000 0.996 77 L CA -0.437 54.507 54.840 0.174 0.000 0.822 77 L CB 2.201 44.268 42.059 0.012 0.000 1.256 77 L HN 0.180 nan 8.230 nan 0.000 0.413 78 Q N 0.659 120.521 119.800 0.103 0.000 2.814 78 Q HA 0.216 4.556 4.340 -0.000 0.000 0.283 78 Q C 0.317 176.386 176.000 0.114 0.000 1.071 78 Q CA -0.751 55.111 55.803 0.099 0.000 0.849 78 Q CB 1.988 30.774 28.738 0.080 0.000 1.437 78 Q HN 0.537 nan 8.270 nan 0.000 0.492 79 E N -0.305 119.987 120.200 0.153 0.000 2.396 79 E HA -0.203 4.147 4.350 -0.000 0.000 0.200 79 E C 0.031 176.814 176.600 0.304 0.000 1.023 79 E CA 1.115 57.648 56.400 0.223 0.000 0.857 79 E CB 0.212 30.081 29.700 0.281 0.000 0.775 79 E HN 0.403 nan 8.360 nan 0.000 0.525 80 H N -1.558 117.519 119.070 0.011 0.000 2.750 80 H HA 0.250 4.806 4.556 -0.000 0.000 0.252 80 H C -0.855 174.477 175.328 0.007 0.000 1.176 80 H CA -0.348 55.703 56.048 0.006 0.000 0.987 80 H CB 0.865 30.629 29.762 0.003 0.000 1.810 80 H HN -0.112 nan 8.280 nan 0.000 0.630 81 S N 1.009 116.771 115.700 0.103 0.000 2.474 81 S HA 0.230 4.700 4.470 -0.000 0.000 0.276 81 S C 0.479 175.111 174.600 0.052 0.000 1.227 81 S CA -0.634 57.612 58.200 0.076 0.000 1.050 81 S CB 1.552 64.795 63.200 0.072 0.000 0.939 81 S HN 0.026 nan 8.310 nan 0.000 0.490 82 V N 4.421 124.363 119.914 0.047 0.000 2.585 82 V HA 0.303 4.423 4.120 -0.000 0.000 0.296 82 V C 0.346 176.533 176.094 0.155 0.000 1.035 82 V CA 0.148 62.469 62.300 0.035 0.000 1.084 82 V CB 1.088 32.867 31.823 -0.075 0.000 0.953 82 V HN 0.704 nan 8.190 nan 0.000 0.483 83 V N 6.322 126.351 119.914 0.192 0.000 3.147 83 V HA 0.531 4.651 4.120 -0.000 0.000 0.306 83 V C -1.089 175.157 176.094 0.253 0.000 1.209 83 V CA -0.712 61.728 62.300 0.234 0.000 1.023 83 V CB 2.404 34.279 31.823 0.087 0.000 1.059 83 V HN 0.718 nan 8.190 nan 0.000 0.435 84 L N 4.276 125.562 121.223 0.105 0.000 2.325 84 L HA 0.595 4.935 4.340 -0.000 0.000 0.279 84 L C -1.049 175.853 176.870 0.052 0.000 1.054 84 L CA -0.575 54.289 54.840 0.041 0.000 0.804 84 L CB 1.660 43.588 42.059 -0.218 0.000 1.200 84 L HN 0.614 nan 8.230 nan 0.000 0.436 85 I N 3.830 124.471 120.570 0.118 0.000 2.433 85 I HA 0.327 4.497 4.170 -0.000 0.000 0.292 85 I C 0.774 177.070 176.117 0.299 0.000 1.001 85 I CA 0.031 61.422 61.300 0.153 0.000 1.119 85 I CB 1.731 39.766 38.000 0.060 0.000 1.289 85 I HN 0.559 nan 8.210 nan 0.000 0.438 86 R N 4.120 124.817 120.500 0.327 0.000 2.121 86 R HA 0.354 4.694 4.340 -0.000 0.000 0.206 86 R C 0.235 176.680 176.300 0.242 0.000 1.094 86 R CA 0.768 57.113 56.100 0.410 0.000 1.055 86 R CB 0.293 30.808 30.300 0.358 0.000 0.964 86 R HN 0.863 nan 8.270 nan 0.000 0.473 87 G N -0.133 108.830 108.800 0.273 0.000 2.929 87 G HA2 0.024 3.984 3.960 -0.000 0.000 0.335 87 G HA3 0.024 3.984 3.960 -0.000 0.000 0.335 87 G C -0.384 174.533 174.900 0.029 0.000 1.054 87 G CA -0.193 45.002 45.100 0.157 0.000 1.067 87 G HN 0.662 nan 8.290 nan 0.000 0.472 88 G N 1.657 110.464 108.800 0.013 0.000 2.659 88 G HA2 0.806 4.766 3.960 -0.000 0.000 0.291 88 G HA3 0.806 4.766 3.960 -0.000 0.000 0.291 88 G C 0.079 174.921 174.900 -0.098 0.000 1.379 88 G CA 0.161 45.259 45.100 -0.003 0.000 1.254 88 G HN 1.160 nan 8.290 nan 0.000 0.590 89 R N 0.031 120.428 120.500 -0.171 0.000 3.160 89 R HA 0.609 4.949 4.340 -0.000 0.000 0.266 89 R C -0.491 175.684 176.300 -0.207 0.000 1.167 89 R CA -0.398 55.574 56.100 -0.214 0.000 1.124 89 R CB 0.130 30.324 30.300 -0.177 0.000 1.034 89 R HN 0.332 nan 8.270 nan 0.000 0.536 90 V N 0.408 120.209 119.914 -0.189 0.000 2.501 90 V HA 0.145 4.265 4.120 -0.000 0.000 0.277 90 V C -0.689 175.335 176.094 -0.115 0.000 1.004 90 V CA -0.942 61.249 62.300 -0.182 0.000 0.862 90 V CB 1.192 32.846 31.823 -0.281 0.000 1.035 90 V HN 0.746 nan 8.190 nan 0.000 0.448 91 K N 2.846 123.196 120.400 -0.084 0.000 2.256 91 K HA 0.014 4.334 4.320 -0.000 0.000 0.213 91 K C 0.273 176.843 176.600 -0.050 0.000 1.182 91 K CA 1.219 57.471 56.287 -0.058 0.000 1.224 91 K CB -0.590 31.883 32.500 -0.044 0.000 1.197 91 K HN 0.715 nan 8.250 nan 0.000 0.223 92 D N 0.425 120.795 120.400 -0.050 0.000 1.294 92 D HA 0.013 4.652 4.640 -0.000 0.000 0.844 92 D C -0.966 175.322 176.300 -0.021 0.000 0.420 92 D CA -0.014 53.965 54.000 -0.034 0.000 1.370 92 D CB -0.051 40.724 40.800 -0.042 0.000 0.992 92 D HN 0.301 nan 8.370 nan 0.000 0.399 93 L N 2.565 123.770 121.223 -0.030 0.000 2.321 93 L HA 0.517 4.857 4.340 -0.000 0.000 0.272 93 L C -2.327 174.538 176.870 -0.009 0.000 1.050 93 L CA -1.649 53.189 54.840 -0.004 0.000 0.893 93 L CB 1.070 43.140 42.059 0.019 0.000 1.272 93 L HN -0.191 nan 8.230 nan 0.000 0.435 94 P HA 0.001 nan 4.420 nan 0.000 0.260 94 P C 0.970 178.273 177.300 0.005 0.000 1.172 94 P CA 1.031 64.129 63.100 -0.004 0.000 0.760 94 P CB 0.890 32.591 31.700 0.002 0.000 0.773 95 G N 1.510 110.311 108.800 0.002 0.000 2.493 95 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.206 95 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.206 95 G C -0.054 174.860 174.900 0.023 0.000 1.109 95 G CA -0.140 44.972 45.100 0.020 0.000 0.689 95 G HN 0.534 nan 8.290 nan 0.000 0.516 96 V N 2.036 121.954 119.914 0.007 0.000 2.521 96 V HA 0.533 4.653 4.120 -0.000 0.000 0.286 96 V C 1.246 177.297 176.094 -0.071 0.000 1.034 96 V CA 0.788 63.090 62.300 0.003 0.000 1.045 96 V CB 1.139 32.964 31.823 0.002 0.000 0.974 96 V HN 0.495 nan 8.190 nan 0.000 0.480 97 R N 2.640 123.099 120.500 -0.069 0.000 2.538 97 R HA 0.280 4.620 4.340 -0.000 0.000 0.372 97 R C -1.115 174.823 176.300 -0.603 0.000 0.950 97 R CA -0.078 55.834 56.100 -0.314 0.000 1.168 97 R CB 0.862 30.940 30.300 -0.369 0.000 1.542 97 R HN 0.700 nan 8.270 nan 0.000 0.536 98 Y N -0.951 119.301 120.300 -0.080 0.000 2.562 98 Y HA 0.417 4.967 4.550 -0.000 0.000 0.345 98 Y C -0.175 175.693 175.900 -0.054 0.000 1.045 98 Y CA -1.021 57.057 58.100 -0.037 0.000 1.028 98 Y CB 1.398 39.858 38.460 0.001 0.000 1.297 98 Y HN -0.099 nan 8.280 nan 0.000 0.463 99 H N 0.811 120.003 119.070 0.203 0.000 2.533 99 H HA 0.578 5.134 4.556 -0.000 0.000 0.343 99 H C -0.780 174.626 175.328 0.131 0.000 1.160 99 H CA -0.785 55.362 56.048 0.165 0.000 1.218 99 H CB 1.476 31.306 29.762 0.113 0.000 1.566 99 H HN 0.517 nan 8.280 nan 0.000 0.522 100 I N 2.884 123.605 120.570 0.251 0.000 2.352 100 I HA 0.018 4.188 4.170 -0.000 0.000 0.290 100 I C -0.260 175.885 176.117 0.046 0.000 1.036 100 I CA -0.480 60.884 61.300 0.106 0.000 1.336 100 I CB 1.000 39.016 38.000 0.026 0.000 1.407 100 I HN 0.298 nan 8.210 nan 0.000 0.497 101 V N 7.636 127.556 119.914 0.010 0.000 2.393 101 V HA 0.046 4.166 4.120 -0.000 0.000 0.257 101 V C 0.860 176.885 176.094 -0.116 0.000 1.040 101 V CA -0.277 61.975 62.300 -0.081 0.000 1.097 101 V CB -0.569 31.142 31.823 -0.187 0.000 1.101 101 V HN 0.543 nan 8.190 nan 0.000 0.479 102 R N 3.811 124.248 120.500 -0.106 0.000 2.446 102 R HA 0.333 4.673 4.340 -0.000 0.000 0.314 102 R C 1.229 177.478 176.300 -0.084 0.000 1.003 102 R CA 0.876 56.928 56.100 -0.080 0.000 1.018 102 R CB 0.152 30.408 30.300 -0.074 0.000 0.945 102 R HN 1.068 nan 8.270 nan 0.000 0.419 103 G N 1.685 110.438 108.800 -0.079 0.000 2.192 103 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.193 103 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.193 103 G C -0.431 174.386 174.900 -0.139 0.000 0.999 103 G CA -0.122 44.930 45.100 -0.080 0.000 0.659 103 G HN 0.443 nan 8.290 nan 0.000 0.503 104 V N 1.470 121.245 119.914 -0.231 0.000 2.495 104 V HA 0.745 4.865 4.120 -0.000 0.000 0.298 104 V C 0.829 176.673 176.094 -0.416 0.000 1.031 104 V CA -0.456 61.584 62.300 -0.433 0.000 0.871 104 V CB 0.352 31.741 31.823 -0.724 0.000 0.988 104 V HN 0.622 nan 8.190 nan 0.000 0.432 105 Y N 1.505 121.788 120.300 -0.030 0.000 2.920 105 Y HA -0.352 4.198 4.550 -0.000 0.000 0.465 105 Y C 1.396 177.291 175.900 -0.008 0.000 1.213 105 Y CA 0.332 58.422 58.100 -0.017 0.000 2.445 105 Y CB -0.990 37.459 38.460 -0.018 0.000 1.249 105 Y HN 0.605 nan 8.280 nan 0.000 0.635 106 D N 0.806 121.328 120.400 0.204 0.000 2.389 106 D HA 0.056 4.696 4.640 -0.000 0.000 0.221 106 D C 0.606 176.952 176.300 0.077 0.000 0.974 106 D CA 1.338 55.404 54.000 0.109 0.000 0.923 106 D CB -0.564 40.291 40.800 0.093 0.000 0.892 106 D HN 0.615 nan 8.370 nan 0.000 0.518 107 A N 0.596 123.453 122.820 0.061 0.000 2.438 107 A HA 0.513 4.833 4.320 -0.000 0.000 0.280 107 A C 0.855 178.450 177.584 0.019 0.000 1.160 107 A CA -0.197 51.856 52.037 0.026 0.000 0.821 107 A CB 0.151 19.143 19.000 -0.012 0.000 1.101 107 A HN 0.170 nan 8.150 nan 0.000 0.515 108 A N 2.977 125.821 122.820 0.040 0.000 2.307 108 A HA 0.586 4.906 4.320 -0.000 0.000 0.271 108 A C 1.153 178.755 177.584 0.029 0.000 1.188 108 A CA 0.365 52.424 52.037 0.036 0.000 0.810 108 A CB -0.452 18.578 19.000 0.049 0.000 1.123 108 A HN 1.449 nan 8.150 nan 0.000 0.509 109 G N -2.212 106.608 108.800 0.033 0.000 2.630 109 G HA2 0.481 4.441 3.960 -0.000 0.000 0.223 109 G HA3 0.481 4.441 3.960 -0.000 0.000 0.223 109 G C -0.746 174.196 174.900 0.070 0.000 1.434 109 G CA 0.010 45.137 45.100 0.044 0.000 1.057 109 G HN 0.980 nan 8.290 nan 0.000 0.570 110 V N 0.662 120.625 119.914 0.082 0.000 2.334 110 V HA 0.317 4.437 4.120 -0.000 0.000 0.281 110 V C 0.288 176.403 176.094 0.035 0.000 1.016 110 V CA -0.946 61.402 62.300 0.079 0.000 0.832 110 V CB 1.094 32.983 31.823 0.109 0.000 0.999 110 V HN 0.670 nan 8.190 nan 0.000 0.439 111 K N 3.567 123.982 120.400 0.026 0.000 2.453 111 K HA 0.019 4.339 4.320 -0.000 0.000 0.280 111 K C 0.163 176.762 176.600 -0.002 0.000 1.045 111 K CA 0.641 56.934 56.287 0.010 0.000 1.059 111 K CB -0.017 32.487 32.500 0.005 0.000 0.901 111 K HN 0.806 nan 8.250 nan 0.000 0.475 112 D N 1.088 121.484 120.400 -0.005 0.000 3.068 112 D HA -0.182 4.458 4.640 -0.000 0.000 0.218 112 D C -0.554 175.731 176.300 -0.024 0.000 1.145 112 D CA 0.883 54.875 54.000 -0.013 0.000 0.896 112 D CB -0.751 40.041 40.800 -0.013 0.000 1.105 112 D HN 0.626 nan 8.370 nan 0.000 0.423 113 R N 0.764 121.247 120.500 -0.028 0.000 2.254 113 R HA 0.393 4.732 4.340 -0.000 0.000 0.318 113 R C 0.828 177.101 176.300 -0.044 0.000 1.031 113 R CA -0.224 55.843 56.100 -0.054 0.000 0.905 113 R CB 0.580 30.829 30.300 -0.086 0.000 1.050 113 R HN -0.038 nan 8.270 nan 0.000 0.456 114 K N 2.015 122.385 120.400 -0.050 0.000 2.425 114 K HA 0.150 4.470 4.320 -0.000 0.000 0.201 114 K C 0.646 177.224 176.600 -0.037 0.000 1.128 114 K CA -0.283 55.983 56.287 -0.034 0.000 1.000 114 K CB 0.562 33.046 32.500 -0.027 0.000 0.961 114 K HN 0.349 nan 8.250 nan 0.000 0.555 115 K N 1.416 121.781 120.400 -0.059 0.000 3.044 115 K HA 0.183 4.503 4.320 -0.000 0.000 0.336 115 K C 0.321 176.897 176.600 -0.041 0.000 1.014 115 K CA 0.188 56.442 56.287 -0.054 0.000 1.380 115 K CB -0.306 32.150 32.500 -0.073 0.000 1.480 115 K HN -0.150 nan 8.250 nan 0.000 0.595 116 S N 1.603 117.280 115.700 -0.038 0.000 2.596 116 S HA 0.003 4.473 4.470 -0.000 0.000 0.298 116 S C 1.016 175.642 174.600 0.042 0.000 1.255 116 S CA 0.396 58.605 58.200 0.015 0.000 1.083 116 S CB 0.215 63.446 63.200 0.052 0.000 0.837 116 S HN 0.289 nan 8.310 nan 0.000 0.499 117 R N 1.331 121.870 120.500 0.064 0.000 2.517 117 R HA 0.135 4.475 4.340 -0.000 0.000 0.265 117 R C 2.198 178.554 176.300 0.093 0.000 0.921 117 R CA 0.106 56.257 56.100 0.084 0.000 1.054 117 R CB -0.033 30.288 30.300 0.036 0.000 1.340 117 R HN 0.584 nan 8.270 nan 0.000 0.551 118 S N 1.670 117.414 115.700 0.072 0.000 2.378 118 S HA -0.113 4.357 4.470 -0.000 0.000 0.221 118 S C 0.468 175.101 174.600 0.054 0.000 1.037 118 S CA 1.327 59.554 58.200 0.046 0.000 1.069 118 S CB -0.012 63.209 63.200 0.035 0.000 1.006 118 S HN 0.170 nan 8.310 nan 0.000 0.423 119 K N 0.161 120.613 120.400 0.087 0.000 2.518 119 K HA -0.021 4.299 4.320 -0.000 0.000 0.276 119 K C -0.094 176.634 176.600 0.213 0.000 0.974 119 K CA 0.583 56.895 56.287 0.041 0.000 0.986 119 K CB -0.153 32.409 32.500 0.103 0.000 0.901 119 K HN 0.583 nan 8.250 nan 0.000 0.497 120 Y N -0.719 119.568 120.300 -0.021 0.000 4.936 120 Y HA -0.238 4.312 4.550 -0.000 0.000 0.260 120 Y C 1.186 177.075 175.900 -0.019 0.000 0.928 120 Y CA 0.850 58.942 58.100 -0.013 0.000 1.869 120 Y CB -2.192 36.266 38.460 -0.004 0.000 1.344 120 Y HN 1.092 nan 8.280 nan 0.000 0.521 121 G N 0.930 109.777 108.800 0.078 0.000 2.439 121 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.305 121 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.305 121 G C 0.161 175.082 174.900 0.035 0.000 0.966 121 G CA 0.993 46.108 45.100 0.024 0.000 0.890 121 G HN 0.538 nan 8.290 nan 0.000 0.513 122 T N 1.735 116.326 114.554 0.062 0.000 2.780 122 T HA 0.391 4.741 4.350 -0.000 0.000 0.294 122 T C 0.941 175.654 174.700 0.021 0.000 0.949 122 T CA -0.531 61.592 62.100 0.038 0.000 1.074 122 T CB 1.251 70.142 68.868 0.039 0.000 0.910 122 T HN 0.268 nan 8.240 nan 0.000 0.501 123 K N 2.148 122.554 120.400 0.011 0.000 2.285 123 K HA 0.092 4.412 4.320 -0.000 0.000 0.255 123 K C 0.492 177.095 176.600 0.005 0.000 1.000 123 K CA -0.381 55.909 56.287 0.005 0.000 0.887 123 K CB 0.464 32.965 32.500 0.002 0.000 0.997 123 K HN 0.421 nan 8.250 nan 0.000 0.510 124 K N 2.046 122.448 120.400 0.003 0.000 2.295 124 K HA 0.125 4.445 4.320 -0.000 0.000 0.270 124 K C -2.102 174.498 176.600 -0.000 0.000 1.011 124 K CA -0.736 55.551 56.287 0.001 0.000 0.953 124 K CB 0.176 32.676 32.500 0.001 0.000 0.956 124 K HN 0.363 nan 8.250 nan 0.000 0.477 125 P HA 0.423 nan 4.420 nan 0.000 0.309 125 P C -1.614 175.685 177.300 -0.002 0.000 1.302 125 P CA -0.813 62.286 63.100 -0.002 0.000 0.835 125 P CB 1.127 32.825 31.700 -0.003 0.000 1.324 126 K N 0.068 120.467 120.400 -0.002 0.000 2.138 126 K HA 0.244 4.564 4.320 -0.000 0.000 0.263 126 K C 0.867 177.465 176.600 -0.003 0.000 0.965 126 K CA -0.094 56.192 56.287 -0.002 0.000 0.868 126 K CB 0.783 33.282 32.500 -0.002 0.000 1.083 126 K HN 0.190 nan 8.250 nan 0.000 0.443 127 E N 2.426 122.625 120.200 -0.003 0.000 2.250 127 E HA 0.071 4.421 4.350 -0.000 0.000 0.192 127 E C -0.185 176.413 176.600 -0.003 0.000 0.986 127 E CA 0.871 57.269 56.400 -0.003 0.000 0.849 127 E CB -0.079 29.620 29.700 -0.003 0.000 0.797 127 E HN 0.728 nan 8.360 nan 0.000 0.482 128 A N 0.742 123.560 122.820 -0.002 0.000 2.475 128 A HA 0.009 4.329 4.320 -0.000 0.000 0.295 128 A C 0.370 177.953 177.584 -0.002 0.000 1.457 128 A CA 0.819 52.855 52.037 -0.002 0.000 0.734 128 A CB -1.764 17.234 19.000 -0.002 0.000 1.118 128 A HN 0.472 nan 8.150 nan 0.000 0.400 129 A N 0.000 122.819 122.820 -0.002 0.000 2.254 129 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 129 A CA 0.000 nan 52.037 nan 0.000 0.836 129 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486