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 3i9b_1_O 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 31.700 31.700 -0.001 0.000 0.726 6 T N -1.224 113.330 114.554 -0.001 0.000 2.726 6 T HA 0.242 4.592 4.350 -0.000 0.000 0.294 6 T C 1.590 176.290 174.700 -0.001 0.000 1.013 6 T CA -0.695 61.404 62.100 -0.001 0.000 0.996 6 T CB 0.429 69.297 68.868 -0.001 0.000 1.016 6 T HN 0.237 nan 8.240 nan 0.000 0.529 7 I N 1.500 122.069 120.570 -0.001 0.000 2.091 7 I HA -0.197 3.973 4.170 -0.000 0.000 0.239 7 I C 2.762 178.879 176.117 -0.001 0.000 1.061 7 I CA 1.595 62.894 61.300 -0.001 0.000 1.317 7 I CB -1.805 36.195 38.000 -0.001 0.000 1.031 7 I HN 0.798 nan 8.210 nan 0.000 0.401 8 N N 1.230 119.930 118.700 -0.001 0.000 2.060 8 N HA -0.249 4.491 4.740 -0.000 0.000 0.195 8 N C 1.786 177.295 175.510 -0.000 0.000 1.028 8 N CA 1.646 54.696 53.050 -0.000 0.000 0.861 8 N CB -0.157 38.330 38.487 -0.000 0.000 1.029 8 N HN 0.497 nan 8.380 nan 0.000 0.428 9 Q N -0.167 119.633 119.800 -0.001 0.000 2.248 9 Q HA -0.118 4.222 4.340 -0.000 0.000 0.208 9 Q C 2.079 178.079 176.000 -0.001 0.000 0.984 9 Q CA 0.847 56.650 55.803 -0.001 0.000 0.875 9 Q CB 0.009 28.747 28.738 -0.001 0.000 0.910 9 Q HN 0.502 nan 8.270 nan 0.000 0.433 10 L N -0.504 120.718 121.223 -0.001 0.000 2.202 10 L HA -0.065 4.275 4.340 -0.000 0.000 0.205 10 L C 2.235 179.105 176.870 -0.001 0.000 1.083 10 L CA 0.347 55.187 54.840 -0.001 0.000 0.790 10 L CB -0.195 41.863 42.059 -0.001 0.000 0.942 10 L HN 0.054 nan 8.230 nan 0.000 0.452 11 V N -0.169 119.744 119.914 -0.001 0.000 2.490 11 V HA -0.204 3.916 4.120 -0.000 0.000 0.250 11 V C 2.209 178.303 176.094 -0.000 0.000 1.061 11 V CA 1.446 63.745 62.300 -0.000 0.000 1.064 11 V CB -0.727 31.096 31.823 -0.000 0.000 0.670 11 V HN 0.393 nan 8.190 nan 0.000 0.461 12 R N -0.065 120.435 120.500 -0.000 0.000 0.931 12 R HA 0.159 4.499 4.340 -0.000 0.000 0.071 12 R C 2.001 178.301 176.300 -0.000 0.000 0.967 12 R CA -0.282 55.817 56.100 -0.000 0.000 2.105 12 R CB -0.430 29.870 30.300 -0.000 0.000 0.777 12 R HN 0.014 nan 8.270 nan 0.000 0.745 13 K N -0.031 120.369 120.400 -0.000 0.000 2.393 13 K HA -0.266 4.054 4.320 -0.000 0.000 0.213 13 K C 0.431 177.030 176.600 -0.000 0.000 0.942 13 K CA 2.143 58.430 56.287 -0.000 0.000 0.932 13 K CB -0.976 31.524 32.500 -0.000 0.000 1.087 13 K HN 0.856 nan 8.250 nan 0.000 0.504 14 G N -0.689 108.111 108.800 -0.001 0.000 2.862 14 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.686 14 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.686 14 G C -1.173 173.727 174.900 -0.001 0.000 1.134 14 G CA -0.302 44.798 45.100 -0.001 0.000 0.791 14 G HN 0.169 nan 8.290 nan 0.000 0.592 15 R N 1.370 121.870 120.500 -0.001 0.000 2.402 15 R HA 0.086 4.426 4.340 -0.000 0.000 0.331 15 R C 1.121 177.420 176.300 -0.001 0.000 1.040 15 R CA -0.039 56.060 56.100 -0.001 0.000 0.980 15 R CB 0.347 30.646 30.300 -0.001 0.000 0.967 15 R HN 0.798 nan 8.270 nan 0.000 0.440 16 E N 2.768 122.967 120.200 -0.001 0.000 2.529 16 E HA -0.117 4.233 4.350 -0.000 0.000 0.259 16 E C -0.036 176.563 176.600 -0.002 0.000 0.966 16 E CA 0.318 56.717 56.400 -0.001 0.000 0.937 16 E CB 0.640 30.339 29.700 -0.001 0.000 0.923 16 E HN 0.168 nan 8.360 nan 0.000 0.468 17 K N 2.119 122.518 120.400 -0.002 0.000 3.015 17 K HA 0.167 4.487 4.320 -0.000 0.000 0.340 17 K C 0.584 177.183 176.600 -0.002 0.000 1.002 17 K CA 0.601 56.886 56.287 -0.002 0.000 1.190 17 K CB 0.261 32.760 32.500 -0.002 0.000 1.241 17 K HN 0.479 nan 8.250 nan 0.000 0.507 18 V N -4.112 115.800 119.914 -0.003 0.000 5.926 18 V HA 0.549 4.669 4.120 -0.000 0.000 0.073 18 V C -0.280 175.812 176.094 -0.003 0.000 0.838 18 V CA -0.393 61.905 62.300 -0.003 0.000 1.270 18 V CB -0.017 31.803 31.823 -0.004 0.000 2.339 18 V HN 0.757 nan 8.190 nan 0.000 0.433 19 R N 0.438 120.935 120.500 -0.005 0.000 4.682 19 R HA 0.030 4.370 4.340 -0.000 0.000 0.188 19 R C -1.962 174.334 176.300 -0.006 0.000 0.720 19 R CA 0.299 56.396 56.100 -0.005 0.000 0.803 19 R CB -0.358 29.939 30.300 -0.003 0.000 1.372 19 R HN 1.034 nan 8.270 nan 0.000 0.435 20 K N 2.430 122.826 120.400 -0.008 0.000 2.409 20 K HA 0.470 4.790 4.320 -0.000 0.000 0.252 20 K C -1.221 175.373 176.600 -0.009 0.000 1.036 20 K CA -1.006 55.275 56.287 -0.010 0.000 0.871 20 K CB 1.475 33.968 32.500 -0.013 0.000 1.374 20 K HN 0.576 nan 8.250 nan 0.000 0.459 21 K N 0.643 121.036 120.400 -0.011 0.000 2.185 21 K HA 0.133 4.453 4.320 -0.000 0.000 0.269 21 K C -0.429 176.161 176.600 -0.017 0.000 0.987 21 K CA -0.279 56.002 56.287 -0.010 0.000 0.865 21 K CB 1.290 33.786 32.500 -0.007 0.000 1.090 21 K HN 0.634 nan 8.250 nan 0.000 0.450 22 S N 4.521 120.211 115.700 -0.016 0.000 2.671 22 S HA -0.006 4.464 4.470 -0.000 0.000 0.331 22 S C 0.967 175.547 174.600 -0.035 0.000 1.182 22 S CA -0.466 57.719 58.200 -0.025 0.000 1.276 22 S CB -0.000 63.188 63.200 -0.020 0.000 1.360 22 S HN 0.621 nan 8.310 nan 0.000 0.563 23 K N 3.649 124.020 120.400 -0.049 0.000 2.687 23 K HA -0.012 4.308 4.320 -0.000 0.000 0.197 23 K C 0.013 176.543 176.600 -0.117 0.000 1.018 23 K CA 0.288 56.532 56.287 -0.071 0.000 1.035 23 K CB -0.900 31.556 32.500 -0.072 0.000 0.834 23 K HN 0.434 nan 8.250 nan 0.000 0.496 24 V N 0.854 120.716 119.914 -0.087 0.000 2.637 24 V HA 0.184 4.304 4.120 -0.000 0.000 0.296 24 V C -2.280 173.822 176.094 0.013 0.000 1.118 24 V CA -1.539 60.707 62.300 -0.091 0.000 1.230 24 V CB 0.575 32.351 31.823 -0.078 0.000 1.360 24 V HN 0.106 nan 8.190 nan 0.000 0.620 25 P HA 0.324 nan 4.420 nan 0.000 0.296 25 P C 0.851 178.109 177.300 -0.071 0.000 1.295 25 P CA 1.242 64.326 63.100 -0.027 0.000 0.754 25 P CB 1.035 32.726 31.700 -0.014 0.000 1.311 26 A N -2.278 120.290 122.820 -0.419 0.000 3.661 26 A HA -0.168 4.152 4.320 -0.000 0.000 0.269 26 A C 1.247 178.635 177.584 -0.327 0.000 1.056 26 A CA 1.496 53.117 52.037 -0.693 0.000 1.159 26 A CB -2.216 16.451 19.000 -0.555 0.000 1.105 26 A HN 0.392 nan 8.150 nan 0.000 0.907 27 L N -2.002 119.138 121.223 -0.138 0.000 2.500 27 L HA 0.290 4.630 4.340 -0.000 0.000 0.219 27 L C 1.220 178.061 176.870 -0.048 0.000 1.057 27 L CA 1.551 56.356 54.840 -0.058 0.000 0.854 27 L CB -0.611 41.443 42.059 -0.008 0.000 1.078 27 L HN 0.537 nan 8.230 nan 0.000 0.480 28 K N 1.418 121.787 120.400 -0.052 0.000 3.393 28 K HA -0.210 4.110 4.320 -0.000 0.000 0.272 28 K C 1.025 177.614 176.600 -0.018 0.000 1.004 28 K CA 0.801 57.075 56.287 -0.022 0.000 0.764 28 K CB -1.282 31.218 32.500 0.001 0.000 1.373 28 K HN 0.655 nan 8.250 nan 0.000 0.458 29 G N 0.313 109.096 108.800 -0.029 0.000 4.886 29 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.305 29 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.305 29 G C 0.339 175.206 174.900 -0.054 0.000 1.483 29 G CA 1.339 46.417 45.100 -0.037 0.000 1.029 29 G HN 1.859 nan 8.290 nan 0.000 0.746 30 A N 1.621 124.418 122.820 -0.040 0.000 1.924 30 A HA 0.179 4.499 4.320 -0.000 0.000 0.337 30 A C -0.256 177.257 177.584 -0.119 0.000 0.749 30 A CA 1.737 53.748 52.037 -0.043 0.000 1.513 30 A CB -0.457 18.544 19.000 0.002 0.000 0.617 30 A HN 0.613 nan 8.150 nan 0.000 0.212 31 P HA -0.057 nan 4.420 nan 0.000 0.216 31 P C 0.070 176.859 177.300 -0.852 0.000 1.150 31 P CA 1.427 64.187 63.100 -0.567 0.000 0.843 31 P CB 0.050 31.370 31.700 -0.634 0.000 0.787 32 F N -3.099 116.863 119.950 0.021 0.000 2.613 32 F HA 0.639 5.166 4.527 -0.000 0.000 0.314 32 F C 0.327 176.147 175.800 0.033 0.000 1.075 32 F CA -1.068 56.947 58.000 0.026 0.000 0.945 32 F CB 1.463 40.470 39.000 0.011 0.000 1.310 32 F HN -0.545 nan 8.300 nan 0.000 0.467 33 R N 0.872 121.519 120.500 0.245 0.000 2.673 33 R HA 0.531 4.871 4.340 -0.000 0.000 0.281 33 R C -1.214 175.177 176.300 0.152 0.000 0.991 33 R CA -0.785 55.400 56.100 0.143 0.000 0.896 33 R CB 2.054 32.387 30.300 0.055 0.000 1.201 33 R HN 0.774 nan 8.270 nan 0.000 0.457 34 R N 1.428 122.016 120.500 0.147 0.000 2.500 34 R HA 0.779 5.119 4.340 -0.000 0.000 0.277 34 R C -0.741 175.611 176.300 0.087 0.000 1.026 34 R CA -0.244 55.955 56.100 0.164 0.000 1.058 34 R CB 1.352 31.744 30.300 0.154 0.000 1.078 34 R HN 0.796 nan 8.270 nan 0.000 0.509 35 G N 0.707 109.555 108.800 0.080 0.000 2.559 35 G HA2 0.433 4.393 3.960 -0.000 0.000 0.291 35 G HA3 0.433 4.393 3.960 -0.000 0.000 0.291 35 G C -1.906 173.018 174.900 0.040 0.000 1.424 35 G CA -0.555 44.571 45.100 0.042 0.000 0.786 35 G HN 0.473 nan 8.290 nan 0.000 0.485 36 V N -0.394 119.535 119.914 0.025 0.000 2.680 36 V HA 0.402 4.522 4.120 -0.000 0.000 0.309 36 V C 0.045 176.145 176.094 0.010 0.000 1.052 36 V CA -0.690 61.625 62.300 0.024 0.000 0.908 36 V CB 1.664 33.502 31.823 0.025 0.000 1.001 36 V HN 0.985 nan 8.190 nan 0.000 0.431 37 C N 3.195 122.501 119.300 0.010 0.000 2.576 37 C HA 0.333 4.793 4.460 -0.000 0.000 0.401 37 C C 1.986 176.947 174.990 -0.048 0.000 1.314 37 C CA 0.259 59.275 59.018 -0.003 0.000 1.855 37 C CB 0.068 27.819 27.740 0.018 0.000 2.537 37 C HN 1.077 nan 8.230 nan 0.000 0.578 38 T N 0.229 114.757 114.554 -0.043 0.000 3.010 38 T HA 0.157 4.507 4.350 -0.000 0.000 0.252 38 T C 0.335 175.000 174.700 -0.058 0.000 1.047 38 T CA 0.536 62.594 62.100 -0.069 0.000 1.140 38 T CB -0.009 68.835 68.868 -0.041 0.000 0.885 38 T HN 0.481 nan 8.240 nan 0.000 0.464 39 V N 0.740 120.640 119.914 -0.023 0.000 2.888 39 V HA 0.623 4.743 4.120 -0.000 0.000 0.309 39 V C -1.097 175.009 176.094 0.020 0.000 1.114 39 V CA -1.063 61.234 62.300 -0.005 0.000 0.940 39 V CB 2.513 34.337 31.823 0.002 0.000 1.021 39 V HN 0.089 nan 8.190 nan 0.000 0.426 40 V N 4.375 124.312 119.914 0.038 0.000 2.380 40 V HA 0.471 4.591 4.120 -0.000 0.000 0.268 40 V C 0.217 176.357 176.094 0.076 0.000 1.008 40 V CA -0.364 61.978 62.300 0.071 0.000 0.823 40 V CB 0.892 32.788 31.823 0.122 0.000 1.053 40 V HN 0.843 nan 8.190 nan 0.000 0.446 41 R N 1.019 121.551 120.500 0.053 0.000 2.867 41 R HA 0.722 5.062 4.340 -0.000 0.000 0.227 41 R C -0.123 176.203 176.300 0.045 0.000 1.372 41 R CA -0.617 55.513 56.100 0.049 0.000 1.083 41 R CB 1.718 32.038 30.300 0.035 0.000 1.596 41 R HN 0.482 nan 8.270 nan 0.000 0.522 42 T N 0.629 115.208 114.554 0.041 0.000 2.809 42 T HA 0.462 4.812 4.350 -0.000 0.000 0.284 42 T C -1.084 173.634 174.700 0.029 0.000 0.992 42 T CA -0.661 61.462 62.100 0.038 0.000 0.957 42 T CB 0.794 69.688 68.868 0.043 0.000 0.942 42 T HN 0.373 nan 8.240 nan 0.000 0.439 43 V N 3.149 123.079 119.914 0.026 0.000 2.656 43 V HA 0.860 4.980 4.120 -0.000 0.000 0.307 43 V C 0.405 176.498 176.094 -0.000 0.000 1.051 43 V CA -0.598 61.709 62.300 0.012 0.000 0.893 43 V CB 1.203 33.031 31.823 0.007 0.000 0.999 43 V HN 1.055 nan 8.190 nan 0.000 0.426 44 T N 3.404 117.956 114.554 -0.003 0.000 2.855 44 T HA 0.383 4.733 4.350 -0.000 0.000 0.314 44 T C -1.270 173.415 174.700 -0.024 0.000 1.077 44 T CA -0.267 61.828 62.100 -0.009 0.000 1.095 44 T CB 0.766 69.631 68.868 -0.006 0.000 0.987 44 T HN 0.854 nan 8.240 nan 0.000 0.546 45 P HA 0.267 nan 4.420 nan 0.000 0.335 45 P C -0.358 176.920 177.300 -0.036 0.000 1.379 45 P CA -0.137 62.938 63.100 -0.042 0.000 0.794 45 P CB 0.525 32.205 31.700 -0.034 0.000 1.849 46 K N -2.323 118.057 120.400 -0.035 0.000 2.466 46 K HA 0.235 4.555 4.320 -0.000 0.000 0.277 46 K C 0.751 177.338 176.600 -0.022 0.000 1.039 46 K CA -0.728 55.542 56.287 -0.028 0.000 0.904 46 K CB 1.392 33.871 32.500 -0.034 0.000 1.506 46 K HN 0.060 nan 8.250 nan 0.000 0.441 47 K N 0.191 120.580 120.400 -0.019 0.000 2.484 47 K HA -0.280 4.040 4.320 -0.000 0.000 0.120 47 K C -1.235 175.358 176.600 -0.013 0.000 0.719 47 K CA 3.011 59.290 56.287 -0.015 0.000 0.821 47 K CB -1.359 31.132 32.500 -0.015 0.000 0.348 47 K HN 0.645 nan 8.250 nan 0.000 1.032 48 P HA -0.065 nan 4.420 nan 0.000 0.215 48 P C -0.472 176.821 177.300 -0.010 0.000 1.157 48 P CA 1.332 64.426 63.100 -0.010 0.000 0.856 48 P CB -0.151 31.544 31.700 -0.009 0.000 0.786 49 N N -0.087 118.605 118.700 -0.013 0.000 2.399 49 N HA 0.261 5.001 4.740 -0.000 0.000 0.250 49 N C -0.168 175.334 175.510 -0.013 0.000 1.272 49 N CA -0.049 52.993 53.050 -0.013 0.000 0.928 49 N CB 0.392 38.869 38.487 -0.016 0.000 1.158 49 N HN -0.003 nan 8.380 nan 0.000 0.463 50 S N -0.313 115.382 115.700 -0.009 0.000 2.548 50 S HA 0.811 5.281 4.470 -0.000 0.000 0.276 50 S C -1.289 173.309 174.600 -0.003 0.000 1.129 50 S CA -0.230 57.966 58.200 -0.007 0.000 0.931 50 S CB 1.204 64.402 63.200 -0.003 0.000 1.068 50 S HN 0.774 nan 8.310 nan 0.000 0.480 51 A N 3.240 126.059 122.820 -0.002 0.000 3.269 51 A HA 0.609 4.929 4.320 -0.000 0.000 0.296 51 A C -2.154 175.435 177.584 0.008 0.000 1.061 51 A CA -0.615 51.425 52.037 0.005 0.000 0.577 51 A CB 0.107 19.111 19.000 0.007 0.000 1.557 51 A HN 0.790 nan 8.150 nan 0.000 0.712 52 L N 1.313 122.547 121.223 0.018 0.000 2.551 52 L HA 0.301 4.641 4.340 -0.000 0.000 0.248 52 L C -0.162 176.733 176.870 0.042 0.000 1.509 52 L CA -0.691 54.164 54.840 0.025 0.000 0.842 52 L CB 0.730 42.807 42.059 0.030 0.000 1.087 52 L HN 0.556 nan 8.230 nan 0.000 0.512 53 R N 1.909 122.427 120.500 0.029 0.000 2.638 53 R HA 0.091 4.431 4.340 -0.000 0.000 0.268 53 R C -0.160 176.211 176.300 0.119 0.000 1.006 53 R CA 0.293 56.433 56.100 0.067 0.000 1.088 53 R CB 0.428 30.675 30.300 -0.088 0.000 0.950 53 R HN 0.330 nan 8.270 nan 0.000 0.419 54 K N 2.315 122.854 120.400 0.231 0.000 2.316 54 K HA 0.371 4.691 4.320 -0.000 0.000 0.267 54 K C -0.343 176.330 176.600 0.123 0.000 1.025 54 K CA -0.528 55.816 56.287 0.094 0.000 0.896 54 K CB 1.615 34.072 32.500 -0.071 0.000 1.124 54 K HN 0.177 nan 8.250 nan 0.000 0.451 55 V N 1.099 121.066 119.914 0.088 0.000 3.166 55 V HA 0.804 4.924 4.120 -0.000 0.000 0.317 55 V C -0.593 175.524 176.094 0.039 0.000 1.136 55 V CA -0.977 61.380 62.300 0.094 0.000 1.035 55 V CB 1.929 33.813 31.823 0.102 0.000 1.110 55 V HN 0.886 nan 8.190 nan 0.000 0.450 56 A N 1.248 124.096 122.820 0.046 0.000 2.520 56 A HA 0.695 5.015 4.320 -0.000 0.000 0.298 56 A C -0.968 176.637 177.584 0.035 0.000 1.051 56 A CA -0.685 51.376 52.037 0.039 0.000 0.690 56 A CB 1.579 20.603 19.000 0.041 0.000 1.281 56 A HN 0.685 nan 8.150 nan 0.000 0.402 57 K N 1.887 122.301 120.400 0.024 0.000 2.253 57 K HA 0.569 4.889 4.320 -0.000 0.000 0.277 57 K C -1.129 175.474 176.600 0.005 0.000 1.053 57 K CA -0.229 56.067 56.287 0.015 0.000 0.892 57 K CB 0.916 33.423 32.500 0.012 0.000 1.102 57 K HN 0.480 nan 8.250 nan 0.000 0.469 58 V N 4.157 124.069 119.914 -0.003 0.000 2.483 58 V HA 0.323 4.443 4.120 -0.000 0.000 0.295 58 V C -0.136 175.950 176.094 -0.013 0.000 1.035 58 V CA -0.927 61.368 62.300 -0.008 0.000 0.896 58 V CB 1.517 33.334 31.823 -0.011 0.000 0.986 58 V HN 0.662 nan 8.190 nan 0.000 0.447 59 R N 4.765 125.265 120.500 -0.000 0.000 2.408 59 R HA 0.333 4.673 4.340 -0.000 0.000 0.308 59 R C -0.457 175.855 176.300 0.021 0.000 1.210 59 R CA -0.281 55.826 56.100 0.011 0.000 1.115 59 R CB -0.341 29.964 30.300 0.009 0.000 1.127 59 R HN 0.533 nan 8.270 nan 0.000 0.523 60 L N 2.837 124.076 121.223 0.027 0.000 2.492 60 L HA -0.000 4.340 4.340 -0.000 0.000 0.280 60 L C 1.722 178.631 176.870 0.064 0.000 1.240 60 L CA 0.881 55.741 54.840 0.033 0.000 0.831 60 L CB 0.451 42.519 42.059 0.015 0.000 1.100 60 L HN 0.857 nan 8.230 nan 0.000 0.505 61 T N -2.604 111.985 114.554 0.058 0.000 2.833 61 T HA -0.134 4.216 4.350 -0.000 0.000 0.269 61 T C 1.494 176.245 174.700 0.084 0.000 1.054 61 T CA 1.256 63.391 62.100 0.058 0.000 1.135 61 T CB -0.338 68.561 68.868 0.052 0.000 0.869 61 T HN 0.623 nan 8.240 nan 0.000 0.466 62 S N 1.036 116.818 115.700 0.137 0.000 2.603 62 S HA 0.355 4.825 4.470 -0.000 0.000 0.229 62 S C 1.853 176.595 174.600 0.237 0.000 0.972 62 S CA 0.194 58.540 58.200 0.242 0.000 0.935 62 S CB -0.792 62.611 63.200 0.338 0.000 0.769 62 S HN 1.142 nan 8.310 nan 0.000 0.536 63 G N 0.264 109.149 108.800 0.142 0.000 2.147 63 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.244 63 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.244 63 G C 0.293 175.167 174.900 -0.043 0.000 1.005 63 G CA 0.483 45.594 45.100 0.018 0.000 0.713 63 G HN 0.569 nan 8.290 nan 0.000 0.515 64 Y N -0.638 119.645 120.300 -0.029 0.000 2.347 64 Y HA 0.320 4.870 4.550 0.000 0.000 0.294 64 Y C 1.480 177.356 175.900 -0.039 0.000 1.117 64 Y CA 0.781 58.861 58.100 -0.033 0.000 1.184 64 Y CB 0.307 38.739 38.460 -0.047 0.000 1.047 64 Y HN 0.515 nan 8.280 nan 0.000 0.546 65 E N 0.836 121.097 120.200 0.101 0.000 2.613 65 E HA -0.137 4.213 4.350 -0.000 0.000 0.161 65 E C -1.015 175.603 176.600 0.029 0.000 1.664 65 E CA 0.118 56.540 56.400 0.036 0.000 0.661 65 E CB -0.778 28.935 29.700 0.020 0.000 1.098 65 E HN 0.220 nan 8.360 nan 0.000 0.364 66 V N 0.018 119.919 119.914 -0.022 0.000 3.234 66 V HA 0.798 4.918 4.120 -0.000 0.000 0.317 66 V C 0.562 176.646 176.094 -0.015 0.000 1.147 66 V CA -0.049 62.232 62.300 -0.032 0.000 1.037 66 V CB 1.845 33.571 31.823 -0.162 0.000 1.148 66 V HN 0.423 nan 8.190 nan 0.000 0.455 67 T N -0.348 114.234 114.554 0.047 0.000 2.799 67 T HA 0.836 5.186 4.350 -0.000 0.000 0.286 67 T C -0.208 174.565 174.700 0.122 0.000 0.973 67 T CA 0.132 62.276 62.100 0.072 0.000 1.035 67 T CB 0.915 69.829 68.868 0.076 0.000 0.932 67 T HN 1.797 nan 8.240 nan 0.000 0.469 68 A N 3.213 126.091 122.820 0.098 0.000 2.414 68 A HA 0.646 4.966 4.320 -0.000 0.000 0.306 68 A C -1.216 176.450 177.584 0.137 0.000 1.054 68 A CA -1.081 51.033 52.037 0.130 0.000 0.724 68 A CB 1.241 20.302 19.000 0.101 0.000 1.267 68 A HN 0.974 nan 8.150 nan 0.000 0.418 69 Y N 1.864 122.136 120.300 -0.048 0.000 2.320 69 Y HA 0.682 5.232 4.550 -0.000 0.000 0.324 69 Y C -0.406 175.513 175.900 0.031 0.000 1.190 69 Y CA -0.687 57.378 58.100 -0.057 0.000 1.215 69 Y CB 0.845 39.198 38.460 -0.180 0.000 1.221 69 Y HN 0.533 nan 8.280 nan 0.000 0.486 70 I N 7.736 127.891 120.570 -0.693 0.000 2.355 70 I HA 0.312 4.482 4.170 -0.000 0.000 0.288 70 I C -2.420 173.138 176.117 -0.932 0.000 0.999 70 I CA -2.247 58.701 61.300 -0.587 0.000 1.163 70 I CB 1.447 39.238 38.000 -0.349 0.000 1.316 70 I HN 0.468 nan 8.210 nan 0.000 0.454 71 P HA 0.402 nan 4.420 nan 0.000 0.276 71 P C 0.058 177.390 177.300 0.053 0.000 1.244 71 P CA 0.234 63.234 63.100 -0.167 0.000 0.801 71 P CB 1.011 32.718 31.700 0.013 0.000 1.006 72 G N 1.061 109.951 108.800 0.149 0.000 2.756 72 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.678 72 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.678 72 G C -1.250 173.642 174.900 -0.012 0.000 1.349 72 G CA -0.799 44.307 45.100 0.011 0.000 0.847 72 G HN 0.513 nan 8.290 nan 0.000 0.548 73 E N 0.576 120.754 120.200 -0.037 0.000 2.081 73 E HA 0.546 4.896 4.350 -0.000 0.000 0.276 73 E C 0.619 177.236 176.600 0.028 0.000 0.950 73 E CA 0.266 56.665 56.400 -0.002 0.000 0.776 73 E CB 1.152 30.840 29.700 -0.020 0.000 1.094 73 E HN 2.081 nan 8.360 nan 0.000 0.402 74 G N 2.838 111.687 108.800 0.082 0.000 2.612 74 G HA2 0.007 3.967 3.960 -0.000 0.000 0.686 74 G HA3 0.007 3.967 3.960 -0.000 0.000 0.686 74 G C -1.078 173.969 174.900 0.245 0.000 1.274 74 G CA -0.592 44.594 45.100 0.143 0.000 0.849 74 G HN 0.845 nan 8.290 nan 0.000 0.595 75 H N -1.148 117.923 119.070 0.003 0.000 2.938 75 H HA 0.375 4.931 4.556 -0.000 0.000 0.273 75 H C -0.153 175.180 175.328 0.009 0.000 1.380 75 H CA -0.271 55.779 56.048 0.004 0.000 1.314 75 H CB 0.306 30.068 29.762 0.000 0.000 1.880 75 H HN 1.055 nan 8.280 nan 0.000 0.489 76 N N 1.695 120.328 118.700 -0.111 0.000 2.234 76 N HA 0.111 4.851 4.740 -0.000 0.000 0.227 76 N C -0.554 174.896 175.510 -0.101 0.000 1.151 76 N CA -0.348 52.612 53.050 -0.151 0.000 0.865 76 N CB 0.854 39.313 38.487 -0.047 0.000 1.066 76 N HN 0.404 nan 8.380 nan 0.000 0.515 77 L N 1.944 123.154 121.223 -0.022 0.000 2.313 77 L HA 0.152 4.492 4.340 -0.000 0.000 0.282 77 L C 0.987 177.895 176.870 0.064 0.000 1.092 77 L CA -0.084 54.826 54.840 0.117 0.000 0.831 77 L CB 1.074 43.298 42.059 0.276 0.000 1.159 77 L HN 0.326 nan 8.230 nan 0.000 0.442 78 Q N 1.990 121.815 119.800 0.041 0.000 2.964 78 Q HA 0.263 4.603 4.340 -0.000 0.000 0.209 78 Q C 0.467 176.484 176.000 0.029 0.000 1.114 78 Q CA -0.673 55.148 55.803 0.032 0.000 0.368 78 Q CB 0.444 29.187 28.738 0.008 0.000 5.277 78 Q HN 0.356 nan 8.270 nan 0.000 0.295 79 E N 0.758 120.974 120.200 0.027 0.000 3.033 79 E HA -0.032 4.318 4.350 -0.000 0.000 0.420 79 E C 1.304 177.870 176.600 -0.057 0.000 0.478 79 E CA 1.150 57.531 56.400 -0.032 0.000 2.555 79 E CB -0.530 29.181 29.700 0.017 0.000 1.927 79 E HN 0.539 nan 8.360 nan 0.000 0.499 80 H N -0.127 118.949 119.070 0.011 0.000 2.565 80 H HA 0.148 4.704 4.556 -0.000 0.000 0.285 80 H C -0.118 175.215 175.328 0.009 0.000 1.064 80 H CA 0.609 56.662 56.048 0.007 0.000 1.196 80 H CB -0.892 28.870 29.762 -0.000 0.000 1.332 80 H HN -0.051 nan 8.280 nan 0.000 0.621 81 S N 0.996 116.756 115.700 0.099 0.000 2.575 81 S HA 0.059 4.529 4.470 -0.000 0.000 0.295 81 S C 0.739 175.381 174.600 0.070 0.000 1.267 81 S CA -0.375 57.871 58.200 0.077 0.000 1.074 81 S CB 0.547 63.787 63.200 0.067 0.000 0.829 81 S HN 0.106 nan 8.310 nan 0.000 0.497 82 V N 3.614 123.568 119.914 0.065 0.000 3.546 82 V HA 0.676 4.796 4.120 -0.000 0.000 0.296 82 V C 0.622 176.801 176.094 0.141 0.000 1.082 82 V CA -0.297 62.040 62.300 0.062 0.000 1.086 82 V CB 1.039 32.853 31.823 -0.015 0.000 1.174 82 V HN 0.799 nan 8.190 nan 0.000 0.464 83 V N 0.875 120.931 119.914 0.238 0.000 3.121 83 V HA 0.361 4.481 4.120 -0.000 0.000 0.263 83 V C -2.226 174.059 176.094 0.317 0.000 1.795 83 V CA -0.655 61.800 62.300 0.259 0.000 0.979 83 V CB 1.953 33.849 31.823 0.122 0.000 1.335 83 V HN 0.829 nan 8.190 nan 0.000 0.462 84 L N 4.838 126.126 121.223 0.108 0.000 2.334 84 L HA 0.727 5.067 4.340 -0.000 0.000 0.276 84 L C -1.015 175.874 176.870 0.031 0.000 1.014 84 L CA -0.534 54.313 54.840 0.012 0.000 0.815 84 L CB 1.600 43.434 42.059 -0.375 0.000 1.268 84 L HN 0.867 nan 8.230 nan 0.000 0.428 85 I N 4.450 125.092 120.570 0.120 0.000 2.441 85 I HA 0.375 4.545 4.170 -0.000 0.000 0.295 85 I C 0.925 177.248 176.117 0.344 0.000 0.994 85 I CA 0.023 61.427 61.300 0.173 0.000 1.144 85 I CB 1.583 39.650 38.000 0.112 0.000 1.314 85 I HN 0.695 nan 8.210 nan 0.000 0.445 86 R N 4.456 125.160 120.500 0.339 0.000 2.250 86 R HA 0.306 4.646 4.340 -0.000 0.000 0.194 86 R C 0.247 176.700 176.300 0.256 0.000 0.927 86 R CA 0.657 57.007 56.100 0.416 0.000 1.052 86 R CB 0.299 30.810 30.300 0.351 0.000 1.055 86 R HN 0.894 nan 8.270 nan 0.000 0.537 87 G N 0.066 109.043 108.800 0.295 0.000 3.273 87 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.325 87 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.325 87 G C -0.339 174.629 174.900 0.112 0.000 0.960 87 G CA -0.034 45.187 45.100 0.201 0.000 0.808 87 G HN 0.600 nan 8.290 nan 0.000 0.387 88 G N 1.381 110.269 108.800 0.146 0.000 2.750 88 G HA2 0.697 4.657 3.960 -0.000 0.000 0.298 88 G HA3 0.697 4.657 3.960 -0.000 0.000 0.298 88 G C -0.254 174.697 174.900 0.085 0.000 1.412 88 G CA -0.202 45.019 45.100 0.202 0.000 1.078 88 G HN 0.786 nan 8.290 nan 0.000 0.573 89 R N 0.401 120.891 120.500 -0.016 0.000 2.822 89 R HA 0.543 4.883 4.340 -0.000 0.000 0.277 89 R C -0.520 175.756 176.300 -0.040 0.000 1.102 89 R CA -0.189 55.860 56.100 -0.084 0.000 1.207 89 R CB 0.791 31.041 30.300 -0.085 0.000 1.139 89 R HN 0.269 nan 8.270 nan 0.000 0.557 90 V N 3.403 123.255 119.914 -0.103 0.000 2.380 90 V HA 0.112 4.232 4.120 -0.000 0.000 0.268 90 V C -0.082 175.956 176.094 -0.093 0.000 1.008 90 V CA -0.579 61.652 62.300 -0.114 0.000 0.823 90 V CB 1.068 32.736 31.823 -0.257 0.000 1.053 90 V HN 0.703 nan 8.190 nan 0.000 0.446 91 K N 2.741 123.110 120.400 -0.052 0.000 2.307 91 K HA -0.005 4.315 4.320 -0.000 0.000 0.219 91 K C 0.240 176.807 176.600 -0.054 0.000 1.220 91 K CA 0.893 57.152 56.287 -0.047 0.000 1.208 91 K CB -0.233 32.250 32.500 -0.028 0.000 1.270 91 K HN 0.843 nan 8.250 nan 0.000 0.225 92 D N 0.463 120.817 120.400 -0.077 0.000 1.861 92 D HA 0.099 4.739 4.640 -0.000 0.000 0.637 92 D C -0.811 175.435 176.300 -0.091 0.000 0.769 92 D CA -0.168 53.785 54.000 -0.078 0.000 1.136 92 D CB 0.277 41.023 40.800 -0.091 0.000 1.415 92 D HN 0.226 nan 8.370 nan 0.000 0.465 93 L N 2.149 123.303 121.223 -0.115 0.000 2.362 93 L HA 0.653 4.993 4.340 -0.000 0.000 0.271 93 L C -2.402 174.421 176.870 -0.079 0.000 1.002 93 L CA -1.762 53.015 54.840 -0.106 0.000 0.818 93 L CB 2.164 44.129 42.059 -0.156 0.000 1.298 93 L HN -0.064 nan 8.230 nan 0.000 0.420 94 P HA 0.301 nan 4.420 nan 0.000 0.292 94 P C 0.388 177.673 177.300 -0.025 0.000 1.283 94 P CA -0.048 63.030 63.100 -0.037 0.000 0.835 94 P CB 2.060 33.745 31.700 -0.025 0.000 1.017 95 G N 1.569 110.358 108.800 -0.017 0.000 2.217 95 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.246 95 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.246 95 G C -0.103 174.812 174.900 0.025 0.000 0.990 95 G CA 0.046 45.152 45.100 0.010 0.000 0.627 95 G HN 0.521 nan 8.290 nan 0.000 0.522 96 V N 1.605 121.510 119.914 -0.016 0.000 2.353 96 V HA 0.497 4.617 4.120 -0.000 0.000 0.264 96 V C 1.127 177.171 176.094 -0.084 0.000 1.049 96 V CA -0.006 62.285 62.300 -0.015 0.000 0.896 96 V CB 0.958 32.735 31.823 -0.077 0.000 1.025 96 V HN 0.384 nan 8.190 nan 0.000 0.475 97 R N 3.306 123.747 120.500 -0.099 0.000 2.596 97 R HA 0.334 4.674 4.340 -0.000 0.000 0.369 97 R C -1.205 174.633 176.300 -0.771 0.000 1.042 97 R CA -0.086 55.749 56.100 -0.442 0.000 1.120 97 R CB 0.674 30.631 30.300 -0.570 0.000 1.353 97 R HN 0.683 nan 8.270 nan 0.000 0.564 98 Y N -1.139 119.134 120.300 -0.045 0.000 2.482 98 Y HA 0.359 4.909 4.550 -0.000 0.000 0.334 98 Y C -0.177 175.717 175.900 -0.010 0.000 1.091 98 Y CA -1.236 56.869 58.100 0.009 0.000 1.027 98 Y CB 0.956 39.431 38.460 0.026 0.000 1.306 98 Y HN -0.048 nan 8.280 nan 0.000 0.446 99 H N 1.505 120.699 119.070 0.208 0.000 2.525 99 H HA 0.638 5.194 4.556 0.000 0.000 0.340 99 H C -0.393 174.996 175.328 0.102 0.000 1.168 99 H CA -0.613 55.525 56.048 0.149 0.000 1.247 99 H CB 1.352 31.172 29.762 0.098 0.000 1.568 99 H HN 0.552 nan 8.280 nan 0.000 0.536 100 I N 1.254 121.922 120.570 0.162 0.000 2.577 100 I HA 0.132 4.302 4.170 -0.000 0.000 0.300 100 I C -0.366 175.762 176.117 0.019 0.000 0.990 100 I CA -0.766 60.576 61.300 0.070 0.000 1.283 100 I CB 1.423 39.432 38.000 0.016 0.000 1.411 100 I HN 0.200 nan 8.210 nan 0.000 0.515 101 V N 6.160 126.053 119.914 -0.036 0.000 2.288 101 V HA 0.270 4.390 4.120 -0.000 0.000 0.266 101 V C 0.359 176.381 176.094 -0.121 0.000 1.048 101 V CA -0.710 61.523 62.300 -0.113 0.000 0.842 101 V CB 0.324 32.014 31.823 -0.222 0.000 1.064 101 V HN 0.623 nan 8.190 nan 0.000 0.472 102 R N 3.212 123.659 120.500 -0.089 0.000 2.522 102 R HA 0.390 4.730 4.340 -0.000 0.000 0.284 102 R C 1.197 177.455 176.300 -0.069 0.000 1.032 102 R CA 0.728 56.799 56.100 -0.049 0.000 1.049 102 R CB 0.410 30.715 30.300 0.009 0.000 0.956 102 R HN 1.039 nan 8.270 nan 0.000 0.422 103 G N 0.885 109.651 108.800 -0.057 0.000 2.131 103 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.201 103 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.201 103 G C -0.402 174.426 174.900 -0.119 0.000 1.000 103 G CA -0.352 44.709 45.100 -0.066 0.000 0.680 103 G HN 0.450 nan 8.290 nan 0.000 0.514 104 V N 0.185 120.005 119.914 -0.156 0.000 2.808 104 V HA 0.712 4.832 4.120 -0.000 0.000 0.308 104 V C 0.839 176.836 176.094 -0.162 0.000 1.099 104 V CA -0.318 61.804 62.300 -0.297 0.000 0.920 104 V CB 1.221 32.705 31.823 -0.566 0.000 1.014 104 V HN 0.643 nan 8.190 nan 0.000 0.425 105 Y N 1.582 121.861 120.300 -0.034 0.000 2.877 105 Y HA -0.354 4.196 4.550 0.000 0.000 0.467 105 Y C 0.994 176.888 175.900 -0.010 0.000 1.184 105 Y CA 0.811 58.900 58.100 -0.019 0.000 2.567 105 Y CB -0.741 37.709 38.460 -0.017 0.000 1.217 105 Y HN 0.665 nan 8.280 nan 0.000 0.629 106 D N 1.381 121.906 120.400 0.208 0.000 2.370 106 D HA 0.358 4.998 4.640 -0.000 0.000 0.230 106 D C -0.101 176.247 176.300 0.080 0.000 1.143 106 D CA 0.873 54.937 54.000 0.106 0.000 0.834 106 D CB -0.057 40.794 40.800 0.085 0.000 0.944 106 D HN 0.543 nan 8.370 nan 0.000 0.504 107 A N 0.782 123.644 122.820 0.070 0.000 2.366 107 A HA 0.649 4.969 4.320 -0.000 0.000 0.322 107 A C 0.836 178.434 177.584 0.023 0.000 1.397 107 A CA -0.606 51.456 52.037 0.041 0.000 0.984 107 A CB 0.260 19.266 19.000 0.010 0.000 1.149 107 A HN 0.184 nan 8.150 nan 0.000 0.540 108 A N 2.296 125.136 122.820 0.033 0.000 2.339 108 A HA 0.580 4.900 4.320 -0.000 0.000 0.272 108 A C 0.880 178.480 177.584 0.026 0.000 1.182 108 A CA 0.459 52.511 52.037 0.026 0.000 0.819 108 A CB -0.145 18.871 19.000 0.027 0.000 1.115 108 A HN 1.581 nan 8.150 nan 0.000 0.512 109 G N -2.286 106.529 108.800 0.026 0.000 2.432 109 G HA2 0.515 4.475 3.960 -0.000 0.000 0.331 109 G HA3 0.515 4.475 3.960 -0.000 0.000 0.331 109 G C -0.636 174.290 174.900 0.042 0.000 1.170 109 G CA -0.474 44.648 45.100 0.037 0.000 0.943 109 G HN 1.015 nan 8.290 nan 0.000 0.483 110 V N 1.708 121.656 119.914 0.058 0.000 2.377 110 V HA 0.087 4.207 4.120 -0.000 0.000 0.254 110 V C 0.089 176.183 176.094 0.000 0.000 1.060 110 V CA -0.874 61.438 62.300 0.020 0.000 1.068 110 V CB -0.950 30.854 31.823 -0.031 0.000 1.113 110 V HN 0.706 nan 8.190 nan 0.000 0.484 111 K N 3.358 123.759 120.400 0.002 0.000 2.489 111 K HA 0.230 4.550 4.320 -0.000 0.000 0.278 111 K C 0.147 176.738 176.600 -0.015 0.000 1.000 111 K CA 0.020 56.305 56.287 -0.003 0.000 1.012 111 K CB -0.180 32.320 32.500 -0.001 0.000 0.903 111 K HN 0.567 nan 8.250 nan 0.000 0.485 112 D N -0.991 119.399 120.400 -0.016 0.000 3.044 112 D HA -0.147 4.493 4.640 -0.000 0.000 0.206 112 D C -0.698 175.580 176.300 -0.036 0.000 1.053 112 D CA 0.788 54.775 54.000 -0.023 0.000 0.990 112 D CB -0.819 39.967 40.800 -0.023 0.000 1.078 112 D HN 0.645 nan 8.370 nan 0.000 0.433 113 R N 0.948 121.425 120.500 -0.039 0.000 2.368 113 R HA 0.550 4.890 4.340 -0.000 0.000 0.302 113 R C 1.046 177.331 176.300 -0.026 0.000 1.002 113 R CA -0.041 56.023 56.100 -0.058 0.000 0.929 113 R CB 0.798 31.052 30.300 -0.077 0.000 1.073 113 R HN -0.037 nan 8.270 nan 0.000 0.464 114 K N 1.985 122.370 120.400 -0.025 0.000 2.493 114 K HA 0.212 4.532 4.320 -0.000 0.000 0.201 114 K C -0.273 176.329 176.600 0.004 0.000 1.355 114 K CA -0.061 56.222 56.287 -0.007 0.000 0.953 114 K CB 0.624 33.119 32.500 -0.009 0.000 1.316 114 K HN 0.297 nan 8.250 nan 0.000 0.522 115 K N 2.452 122.851 120.400 -0.001 0.000 2.258 115 K HA 0.091 4.411 4.320 -0.000 0.000 0.284 115 K C -0.211 176.417 176.600 0.047 0.000 1.051 115 K CA 0.217 56.513 56.287 0.014 0.000 0.923 115 K CB 1.321 33.824 32.500 0.005 0.000 1.046 115 K HN 0.283 nan 8.250 nan 0.000 0.474 116 S N 1.480 117.216 115.700 0.060 0.000 3.631 116 S HA -0.237 4.233 4.470 -0.000 0.000 0.366 116 S C 0.597 175.292 174.600 0.158 0.000 0.993 116 S CA 1.143 59.400 58.200 0.096 0.000 1.167 116 S CB -1.458 61.814 63.200 0.121 0.000 0.909 116 S HN 0.826 nan 8.310 nan 0.000 0.478 117 R N 0.893 121.457 120.500 0.107 0.000 2.152 117 R HA -0.038 4.302 4.340 -0.000 0.000 0.232 117 R C 2.537 178.901 176.300 0.106 0.000 1.117 117 R CA 1.186 57.360 56.100 0.123 0.000 0.981 117 R CB -0.623 29.714 30.300 0.061 0.000 0.870 117 R HN 0.610 nan 8.270 nan 0.000 0.451 118 S N 1.825 117.557 115.700 0.053 0.000 2.377 118 S HA -0.205 4.265 4.470 -0.000 0.000 0.224 118 S C 1.525 176.100 174.600 -0.041 0.000 1.042 118 S CA 1.563 59.765 58.200 0.004 0.000 1.086 118 S CB -0.060 63.136 63.200 -0.006 0.000 0.995 118 S HN 0.299 nan 8.310 nan 0.000 0.428 119 K N -0.507 119.846 120.400 -0.079 0.000 2.633 119 K HA -0.043 4.277 4.320 -0.000 0.000 0.193 119 K C -0.186 176.055 176.600 -0.598 0.000 1.033 119 K CA 0.629 56.732 56.287 -0.306 0.000 0.980 119 K CB -0.135 32.147 32.500 -0.363 0.000 0.800 119 K HN 0.569 nan 8.250 nan 0.000 0.493 120 Y N -0.483 119.793 120.300 -0.040 0.000 2.712 120 Y HA 0.196 4.746 4.550 -0.000 0.000 0.250 120 Y C 0.735 176.610 175.900 -0.041 0.000 1.101 120 Y CA -0.745 57.330 58.100 -0.042 0.000 1.118 120 Y CB 0.924 39.365 38.460 -0.031 0.000 1.203 120 Y HN 0.096 nan 8.280 nan 0.000 0.587 121 G N 1.795 110.609 108.800 0.023 0.000 2.385 121 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.284 121 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.284 121 G C -0.092 174.822 174.900 0.025 0.000 0.899 121 G CA 1.163 46.263 45.100 -0.000 0.000 1.204 121 G HN 0.258 nan 8.290 nan 0.000 0.486 122 T N 2.390 116.968 114.554 0.039 0.000 2.833 122 T HA 0.406 4.756 4.350 -0.000 0.000 0.297 122 T C 0.501 175.211 174.700 0.017 0.000 1.015 122 T CA -0.949 61.169 62.100 0.030 0.000 0.963 122 T CB 1.477 70.369 68.868 0.040 0.000 0.955 122 T HN 0.343 nan 8.240 nan 0.000 0.449 123 K N 2.091 122.495 120.400 0.007 0.000 2.508 123 K HA -0.028 4.292 4.320 -0.000 0.000 0.273 123 K C 0.653 177.256 176.600 0.005 0.000 0.964 123 K CA -0.106 56.183 56.287 0.003 0.000 0.948 123 K CB 0.555 33.056 32.500 0.000 0.000 0.917 123 K HN 0.643 nan 8.250 nan 0.000 0.512 124 K N 3.204 123.606 120.400 0.003 0.000 2.524 124 K HA -0.019 4.301 4.320 -0.000 0.000 0.279 124 K C -1.904 174.698 176.600 0.003 0.000 0.993 124 K CA -0.740 55.550 56.287 0.004 0.000 1.030 124 K CB -0.027 32.475 32.500 0.003 0.000 0.891 124 K HN 0.300 nan 8.250 nan 0.000 0.488 125 P HA -0.201 nan 4.420 nan 0.000 0.262 125 P C -0.623 176.677 177.300 0.001 0.000 1.151 125 P CA 0.442 63.544 63.100 0.002 0.000 0.757 125 P CB 0.192 31.893 31.700 0.002 0.000 0.754 126 K N 3.195 123.595 120.400 0.000 0.000 2.174 126 K HA -0.118 4.202 4.320 -0.000 0.000 0.247 126 K C 1.114 177.714 176.600 -0.000 0.000 1.056 126 K CA 0.337 56.624 56.287 -0.000 0.000 0.799 126 K CB -0.417 32.083 32.500 -0.001 0.000 1.066 126 K HN 0.247 nan 8.250 nan 0.000 0.530 127 E N 0.516 120.716 120.200 -0.000 0.000 2.223 127 E HA -0.346 4.004 4.350 -0.000 0.000 0.249 127 E C 1.619 178.219 176.600 -0.000 0.000 1.008 127 E CA 3.028 59.428 56.400 -0.000 0.000 0.975 127 E CB -1.056 28.644 29.700 -0.000 0.000 0.901 127 E HN 0.791 nan 8.360 nan 0.000 0.537 128 A N -0.731 122.088 122.820 -0.001 0.000 1.271 128 A HA -0.256 4.064 4.320 -0.000 0.000 0.306 128 A C 1.126 178.710 177.584 -0.000 0.000 1.266 128 A CA 3.596 55.633 52.037 -0.001 0.000 1.093 128 A CB -1.850 17.149 19.000 -0.001 0.000 1.471 128 A HN 1.264 nan 8.150 nan 0.000 0.723 129 A N 0.000 122.820 122.820 -0.000 0.000 2.254 129 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 129 A CA 0.000 52.037 52.037 0.000 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