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 2jjs_1_B DATA FIRST_RESID 1 DATA SEQUENCE EEELQVIQPD KSVSVAAGES AILHcTVTSL IPVGPIQWFR GAGPARELIY DATA SEQUENCE NQKEGHFPRV TTVSESTKRE NMDFSISISN ITPADAGTYY cVKFRKGSPD DATA SEQUENCE TEFKSGAGTE LSVRAKPST VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.612 176.600 0.020 0.000 1.382 1 E CA 0.000 56.411 56.400 0.018 0.000 0.976 1 E CB 0.000 29.712 29.700 0.020 0.000 0.812 2 E N 1.456 121.670 120.200 0.023 0.000 2.204 2 E HA 0.215 4.579 4.350 0.022 0.000 0.276 2 E C -0.080 176.541 176.600 0.036 0.000 0.974 2 E CA -0.430 55.985 56.400 0.025 0.000 0.815 2 E CB 1.169 30.883 29.700 0.023 0.000 1.119 2 E HN 0.464 nan 8.360 nan 0.000 0.393 3 E N 1.897 122.119 120.200 0.038 0.000 2.408 3 E HA 0.116 4.479 4.350 0.022 0.000 0.259 3 E C -0.031 176.610 176.600 0.068 0.000 1.110 3 E CA -0.547 55.889 56.400 0.060 0.000 0.929 3 E CB 0.794 30.521 29.700 0.045 0.000 0.971 3 E HN 0.351 nan 8.360 nan 0.000 0.438 4 L N 1.540 122.831 121.223 0.114 0.000 2.499 4 L HA -0.008 4.345 4.340 0.022 0.000 0.273 4 L C -0.504 176.413 176.870 0.077 0.000 1.195 4 L CA 0.438 55.346 54.840 0.115 0.000 0.882 4 L CB 0.233 42.407 42.059 0.191 0.000 1.133 4 L HN 0.593 nan 8.230 nan 0.000 0.483 5 Q N 3.993 123.826 119.800 0.054 0.000 2.365 5 Q HA 0.502 4.856 4.340 0.022 0.000 0.269 5 Q C -1.296 174.723 176.000 0.033 0.000 1.061 5 Q CA -0.970 54.851 55.803 0.030 0.000 0.816 5 Q CB 2.890 31.642 28.738 0.023 0.000 1.325 5 Q HN 0.471 nan 8.270 nan 0.000 0.446 6 V N 3.720 123.641 119.914 0.012 0.000 2.347 6 V HA 0.417 4.550 4.120 0.022 0.000 0.280 6 V C -0.349 175.753 176.094 0.014 0.000 1.021 6 V CA -0.433 61.869 62.300 0.003 0.000 0.847 6 V CB 0.829 32.629 31.823 -0.040 0.000 0.990 6 V HN 0.629 nan 8.190 nan 0.000 0.444 7 I N 4.974 125.568 120.570 0.039 0.000 2.355 7 I HA 0.411 4.594 4.170 0.022 0.000 0.288 7 I C -0.082 176.079 176.117 0.073 0.000 0.999 7 I CA -0.325 61.005 61.300 0.050 0.000 1.163 7 I CB 1.486 39.518 38.000 0.053 0.000 1.316 7 I HN 0.571 nan 8.210 nan 0.000 0.454 8 Q N 7.875 127.718 119.800 0.070 0.000 2.431 8 Q HA 0.269 4.623 4.340 0.022 0.000 0.249 8 Q C -1.578 174.479 176.000 0.096 0.000 1.025 8 Q CA -1.682 54.189 55.803 0.113 0.000 0.835 8 Q CB 1.806 30.607 28.738 0.105 0.000 1.207 8 Q HN 0.456 nan 8.270 nan 0.000 0.490 9 P HA -0.092 nan 4.420 nan 0.000 0.223 9 P C -0.460 176.877 177.300 0.061 0.000 1.151 9 P CA 0.859 63.995 63.100 0.060 0.000 0.787 9 P CB 0.482 32.198 31.700 0.028 0.000 0.788 10 D N 0.372 120.826 120.400 0.090 0.000 2.280 10 D HA 0.141 4.794 4.640 0.022 0.000 0.236 10 D C 0.966 177.303 176.300 0.061 0.000 1.082 10 D CA -0.393 53.653 54.000 0.075 0.000 0.834 10 D CB 1.879 42.739 40.800 0.100 0.000 1.100 10 D HN -0.001 nan 8.370 nan 0.000 0.486 11 K N 0.410 120.835 120.400 0.042 0.000 2.217 11 K HA -0.013 4.320 4.320 0.022 0.000 0.202 11 K C 0.694 177.312 176.600 0.029 0.000 1.051 11 K CA 0.618 56.925 56.287 0.032 0.000 0.952 11 K CB 0.196 32.711 32.500 0.026 0.000 0.736 11 K HN 0.459 nan 8.250 nan 0.000 0.453 12 S N -0.823 114.895 115.700 0.030 0.000 2.550 12 S HA 0.557 5.040 4.470 0.022 0.000 0.270 12 S C -0.896 173.715 174.600 0.019 0.000 1.145 12 S CA -1.085 57.130 58.200 0.025 0.000 0.852 12 S CB 2.341 65.554 63.200 0.022 0.000 1.119 12 S HN -0.167 nan 8.310 nan 0.000 0.465 13 V N 1.259 121.177 119.914 0.006 0.000 2.808 13 V HA 0.758 4.891 4.120 0.022 0.000 0.308 13 V C -0.460 175.623 176.094 -0.018 0.000 1.099 13 V CA -0.560 61.733 62.300 -0.012 0.000 0.920 13 V CB 2.045 33.841 31.823 -0.045 0.000 1.014 13 V HN 1.036 nan 8.190 nan 0.000 0.425 14 S N 3.386 119.076 115.700 -0.017 0.000 2.451 14 S HA 0.830 5.314 4.470 0.022 0.000 0.301 14 S C -0.967 173.616 174.600 -0.029 0.000 1.116 14 S CA -0.399 57.792 58.200 -0.016 0.000 1.093 14 S CB 1.310 64.506 63.200 -0.007 0.000 1.017 14 S HN 0.537 nan 8.310 nan 0.000 0.482 15 V N 3.788 123.683 119.914 -0.032 0.000 2.588 15 V HA 0.727 4.860 4.120 0.022 0.000 0.304 15 V C 0.340 176.418 176.094 -0.027 0.000 1.042 15 V CA -1.019 61.257 62.300 -0.041 0.000 0.877 15 V CB 1.490 33.275 31.823 -0.064 0.000 0.996 15 V HN 1.073 nan 8.190 nan 0.000 0.425 16 A N 3.292 126.097 122.820 -0.025 0.000 2.440 16 A HA 0.726 5.060 4.320 0.022 0.000 0.251 16 A C 0.757 178.330 177.584 -0.019 0.000 1.089 16 A CA 0.282 52.308 52.037 -0.018 0.000 0.779 16 A CB 0.333 19.323 19.000 -0.016 0.000 1.022 16 A HN 1.573 nan 8.150 nan 0.000 0.492 17 A N 1.523 124.336 122.820 -0.011 0.000 2.540 17 A HA 0.473 4.806 4.320 0.022 0.000 0.239 17 A C 1.644 179.221 177.584 -0.012 0.000 1.061 17 A CA 0.890 52.922 52.037 -0.009 0.000 0.758 17 A CB -0.635 18.364 19.000 -0.003 0.000 0.991 17 A HN 2.740 nan 8.150 nan 0.000 0.502 18 G N 1.267 110.059 108.800 -0.014 0.000 2.258 18 G HA2 -0.185 3.788 3.960 0.022 0.000 0.233 18 G HA3 -0.185 3.788 3.960 0.022 0.000 0.233 18 G C 0.212 175.098 174.900 -0.023 0.000 1.006 18 G CA 0.375 45.465 45.100 -0.015 0.000 0.620 18 G HN 0.800 nan 8.290 nan 0.000 0.511 19 E N 0.828 121.011 120.200 -0.030 0.000 2.351 19 E HA 0.593 4.957 4.350 0.022 0.000 0.255 19 E C 0.121 176.688 176.600 -0.055 0.000 1.188 19 E CA -0.162 56.214 56.400 -0.040 0.000 0.940 19 E CB 0.772 30.448 29.700 -0.041 0.000 1.094 19 E HN 0.182 nan 8.360 nan 0.000 0.474 20 S N -0.076 115.583 115.700 -0.068 0.000 2.554 20 S HA 0.511 4.995 4.470 0.022 0.000 0.278 20 S C -0.298 174.227 174.600 -0.125 0.000 1.242 20 S CA -0.643 57.500 58.200 -0.095 0.000 1.051 20 S CB 1.148 64.291 63.200 -0.095 0.000 0.986 20 S HN 0.524 nan 8.310 nan 0.000 0.502 21 A N 3.360 126.078 122.820 -0.171 0.000 2.305 21 A HA 0.683 5.016 4.320 0.022 0.000 0.322 21 A C -0.546 176.866 177.584 -0.286 0.000 1.187 21 A CA -0.601 51.304 52.037 -0.220 0.000 0.825 21 A CB 0.235 19.075 19.000 -0.267 0.000 1.164 21 A HN 0.656 nan 8.150 nan 0.000 0.498 22 I N 3.169 123.563 120.570 -0.293 0.000 2.339 22 I HA 0.309 4.493 4.170 0.022 0.000 0.290 22 I C -0.489 175.339 176.117 -0.482 0.000 0.994 22 I CA -0.359 60.699 61.300 -0.403 0.000 1.191 22 I CB 0.816 38.583 38.000 -0.388 0.000 1.343 22 I HN 0.492 nan 8.210 nan 0.000 0.458 23 L N 6.149 127.033 121.223 -0.564 0.000 2.298 23 L HA 0.407 4.760 4.340 0.022 0.000 0.284 23 L C -0.019 176.674 176.870 -0.294 0.000 1.013 23 L CA -0.628 53.932 54.840 -0.466 0.000 0.824 23 L CB 1.128 42.744 42.059 -0.737 0.000 1.221 23 L HN 0.440 nan 8.230 nan 0.000 0.418 24 H N 1.846 120.973 119.070 0.095 0.000 2.487 24 H HA 0.395 4.964 4.556 0.022 0.000 0.333 24 H C -0.649 174.890 175.328 0.351 0.000 1.114 24 H CA -0.284 55.869 56.048 0.175 0.000 1.310 24 H CB 2.138 31.955 29.762 0.092 0.000 1.462 24 H HN 0.590 nan 8.280 nan 0.000 0.516 25 c N 3.212 122.106 118.600 0.490 0.000 2.931 25 c HA 0.488 5.071 4.570 0.022 0.000 0.370 25 c C -0.421 173.856 174.090 0.312 0.000 1.071 25 c CA -0.314 56.233 56.329 0.363 0.000 1.266 25 c CB 0.542 43.257 42.510 0.341 0.000 1.691 25 c HN 1.032 nan 8.230 nan 0.000 0.511 26 T N 2.154 116.841 114.554 0.222 0.000 2.906 26 T HA 0.804 5.167 4.350 0.022 0.000 0.295 26 T C -0.453 174.364 174.700 0.194 0.000 1.075 26 T CA -0.414 61.823 62.100 0.229 0.000 1.005 26 T CB 1.278 70.230 68.868 0.141 0.000 1.136 26 T HN 1.830 nan 8.240 nan 0.000 0.498 27 V N -0.575 119.480 119.914 0.235 0.000 2.715 27 V HA 0.771 4.904 4.120 0.022 0.000 0.310 27 V C 0.934 177.104 176.094 0.127 0.000 1.054 27 V CA -0.180 62.212 62.300 0.153 0.000 0.928 27 V CB 1.320 33.224 31.823 0.136 0.000 1.007 27 V HN 1.197 nan 8.190 nan 0.000 0.437 28 T N -0.948 113.658 114.554 0.088 0.000 3.060 28 T HA 0.309 4.673 4.350 0.022 0.000 0.249 28 T C 0.675 175.416 174.700 0.068 0.000 1.079 28 T CA 0.615 62.758 62.100 0.071 0.000 1.013 28 T CB -0.036 68.864 68.868 0.054 0.000 0.975 28 T HN 1.083 nan 8.240 nan 0.000 0.518 29 S N -0.585 115.160 115.700 0.075 0.000 2.537 29 S HA 0.594 5.077 4.470 0.022 0.000 0.270 29 S C -0.133 174.505 174.600 0.065 0.000 1.142 29 S CA -0.845 57.392 58.200 0.062 0.000 0.870 29 S CB 1.274 64.505 63.200 0.051 0.000 1.112 29 S HN 0.268 nan 8.310 nan 0.000 0.466 30 L N 3.470 124.727 121.223 0.057 0.000 2.607 30 L HA 0.453 4.807 4.340 0.022 0.000 0.228 30 L C 0.344 177.220 176.870 0.009 0.000 1.123 30 L CA 0.165 55.039 54.840 0.056 0.000 0.890 30 L CB -0.116 41.988 42.059 0.075 0.000 1.103 30 L HN 0.610 nan 8.230 nan 0.000 0.468 31 I N -3.413 117.149 120.570 -0.013 0.000 2.693 31 I HA 0.575 4.758 4.170 0.022 0.000 0.303 31 I C -2.489 173.558 176.117 -0.117 0.000 1.025 31 I CA -2.453 58.811 61.300 -0.061 0.000 1.086 31 I CB 1.572 39.547 38.000 -0.042 0.000 1.268 31 I HN -0.247 nan 8.210 nan 0.000 0.440 32 P HA 0.077 nan 4.420 nan 0.000 0.272 32 P C -0.225 176.961 177.300 -0.191 0.000 1.230 32 P CA -0.186 62.761 63.100 -0.256 0.000 0.788 32 P CB 0.985 32.413 31.700 -0.453 0.000 0.949 33 V N 1.320 121.162 119.914 -0.121 0.000 2.599 33 V HA 0.431 4.565 4.120 0.022 0.000 0.300 33 V C 1.158 177.210 176.094 -0.070 0.000 1.034 33 V CA 1.575 63.833 62.300 -0.069 0.000 1.115 33 V CB -0.421 31.378 31.823 -0.040 0.000 0.934 33 V HN 1.109 nan 8.190 nan 0.000 0.485 34 G N 6.129 114.907 108.800 -0.036 0.000 2.352 34 G HA2 0.347 4.320 3.960 0.022 0.000 0.305 34 G HA3 0.347 4.320 3.960 0.022 0.000 0.305 34 G C -3.430 171.478 174.900 0.014 0.000 1.537 34 G CA -0.743 44.357 45.100 -0.000 0.000 0.959 34 G HN 0.566 nan 8.290 nan 0.000 0.668 35 P HA 0.575 nan 4.420 nan 0.000 0.278 35 P C -0.303 177.010 177.300 0.022 0.000 1.258 35 P CA -0.580 62.529 63.100 0.014 0.000 0.811 35 P CB 1.268 32.960 31.700 -0.014 0.000 1.063 36 I N 1.528 122.028 120.570 -0.117 0.000 2.353 36 I HA 0.286 4.469 4.170 0.022 0.000 0.293 36 I C 0.703 176.812 176.117 -0.014 0.000 0.992 36 I CA -0.225 60.979 61.300 -0.160 0.000 1.268 36 I CB 0.939 38.556 38.000 -0.638 0.000 1.387 36 I HN 0.380 nan 8.210 nan 0.000 0.478 37 Q N 4.376 124.204 119.800 0.046 0.000 2.413 37 Q HA 0.430 4.784 4.340 0.022 0.000 0.276 37 Q C -1.711 174.222 176.000 -0.112 0.000 1.099 37 Q CA -0.737 55.029 55.803 -0.061 0.000 0.814 37 Q CB 2.827 31.417 28.738 -0.247 0.000 1.379 37 Q HN 0.452 nan 8.270 nan 0.000 0.436 38 W N 1.094 122.249 121.300 -0.242 0.000 2.573 38 W HA 0.572 5.241 4.660 0.014 0.000 0.326 38 W C -0.940 175.327 176.519 -0.421 0.000 1.049 38 W CA -0.196 57.078 57.345 -0.119 0.000 1.220 38 W CB 1.040 30.514 29.460 0.023 0.000 1.373 38 W HN 0.453 nan 8.180 nan 0.000 0.507 39 F N 1.527 121.737 119.950 0.432 0.000 2.577 39 F HA 0.504 5.043 4.527 0.019 0.000 0.318 39 F C 0.129 176.060 175.800 0.218 0.000 1.065 39 F CA -1.464 56.705 58.000 0.281 0.000 0.929 39 F CB 1.799 40.921 39.000 0.203 0.000 1.237 39 F HN 0.072 nan 8.300 nan 0.000 0.468 40 R N 1.489 122.094 120.500 0.176 0.000 2.229 40 R HA 0.613 4.966 4.340 0.022 0.000 0.328 40 R C 0.115 176.437 176.300 0.038 0.000 1.009 40 R CA 0.242 56.212 56.100 -0.216 0.000 0.864 40 R CB 0.612 30.603 30.300 -0.515 0.000 1.085 40 R HN 0.976 nan 8.270 nan 0.000 0.453 41 G N 1.867 110.741 108.800 0.122 0.000 2.757 41 G HA2 0.085 4.058 3.960 0.022 0.000 0.638 41 G HA3 0.085 4.058 3.960 0.022 0.000 0.638 41 G C -1.172 173.806 174.900 0.130 0.000 1.344 41 G CA -0.431 44.773 45.100 0.173 0.000 0.855 41 G HN 0.916 nan 8.290 nan 0.000 0.537 42 A N -1.002 121.788 122.820 -0.050 0.000 2.486 42 A HA 1.280 5.613 4.320 0.022 0.000 0.289 42 A C 1.205 178.682 177.584 -0.179 0.000 1.176 42 A CA 1.171 53.046 52.037 -0.269 0.000 0.757 42 A CB 1.120 19.823 19.000 -0.496 0.000 1.337 42 A HN 3.195 nan 8.150 nan 0.000 0.423 43 G N -0.541 108.130 108.800 -0.214 0.000 2.741 43 G HA2 -0.045 3.929 3.960 0.022 0.000 0.222 43 G HA3 -0.045 3.929 3.960 0.022 0.000 0.222 43 G C -1.796 173.029 174.900 -0.125 0.000 1.364 43 G CA -0.015 44.996 45.100 -0.148 0.000 0.866 43 G HN 0.699 nan 8.290 nan 0.000 0.555 44 P HA 0.116 nan 4.420 nan 0.000 0.222 44 P C 1.799 179.078 177.300 -0.035 0.000 1.147 44 P CA 2.366 65.431 63.100 -0.058 0.000 0.790 44 P CB -0.035 31.641 31.700 -0.039 0.000 0.780 45 A N -0.090 122.712 122.820 -0.029 0.000 2.208 45 A HA -0.025 4.308 4.320 0.022 0.000 0.209 45 A C 1.169 178.762 177.584 0.015 0.000 1.161 45 A CA -0.244 51.792 52.037 -0.002 0.000 0.782 45 A CB -0.932 18.069 19.000 0.001 0.000 0.816 45 A HN 0.241 nan 8.150 nan 0.000 0.477 46 R N 0.654 121.150 120.500 -0.007 0.000 2.679 46 R HA 0.244 4.598 4.340 0.022 0.000 0.268 46 R C -0.241 176.157 176.300 0.164 0.000 1.044 46 R CA -0.136 55.992 56.100 0.046 0.000 1.105 46 R CB 0.390 30.658 30.300 -0.054 0.000 0.989 46 R HN 0.325 nan 8.270 nan 0.000 0.447 47 E N 3.073 123.408 120.200 0.225 0.000 2.156 47 E HA 0.131 4.494 4.350 0.022 0.000 0.279 47 E C -1.011 175.793 176.600 0.340 0.000 0.965 47 E CA -1.066 55.477 56.400 0.237 0.000 0.789 47 E CB 1.095 30.879 29.700 0.140 0.000 1.098 47 E HN 0.502 nan 8.360 nan 0.000 0.397 48 L N 6.391 127.796 121.223 0.303 0.000 2.477 48 L HA 0.044 4.398 4.340 0.022 0.000 0.272 48 L C 0.226 177.127 176.870 0.051 0.000 1.157 48 L CA 0.441 55.316 54.840 0.060 0.000 0.889 48 L CB 0.547 42.656 42.059 0.083 0.000 1.158 48 L HN 0.761 nan 8.230 nan 0.000 0.473 49 I N 5.260 125.765 120.570 -0.109 0.000 3.445 49 I HA 0.157 4.340 4.170 0.022 0.000 0.288 49 I C -0.336 175.513 176.117 -0.446 0.000 1.198 49 I CA 0.410 61.681 61.300 -0.049 0.000 1.417 49 I CB -0.475 37.623 38.000 0.164 0.000 1.205 49 I HN 0.648 nan 8.210 nan 0.000 0.448 50 Y N 2.075 121.881 120.300 -0.822 0.000 2.474 50 Y HA 0.384 4.947 4.550 0.020 0.000 0.326 50 Y C -1.177 174.317 175.900 -0.676 0.000 1.160 50 Y CA -1.418 56.014 58.100 -1.114 0.000 1.056 50 Y CB 0.957 39.156 38.460 -0.435 0.000 1.330 50 Y HN 0.254 nan 8.280 nan 0.000 0.447 51 N N 1.941 119.854 118.700 -1.313 0.000 2.902 51 N HA 0.268 5.022 4.740 0.022 0.000 0.268 51 N C -0.622 174.333 175.510 -0.925 0.000 1.450 51 N CA -0.853 51.742 53.050 -0.759 0.000 0.819 51 N CB 1.169 39.487 38.487 -0.282 0.000 1.540 51 N HN 0.663 nan 8.380 nan 0.000 0.545 52 Q N -0.754 118.850 119.800 -0.328 0.000 2.482 52 Q HA 0.086 4.439 4.340 0.022 0.000 0.209 52 Q C -0.432 175.578 176.000 0.016 0.000 0.961 52 Q CA 0.635 56.390 55.803 -0.080 0.000 0.945 52 Q CB -0.063 28.741 28.738 0.109 0.000 1.012 52 Q HN 0.386 nan 8.270 nan 0.000 0.515 53 K N 1.710 122.143 120.400 0.055 0.000 2.322 53 K HA 0.085 4.418 4.320 0.022 0.000 0.283 53 K C -0.160 176.535 176.600 0.160 0.000 1.042 53 K CA -0.182 56.194 56.287 0.149 0.000 0.958 53 K CB 0.777 33.400 32.500 0.205 0.000 0.984 53 K HN 0.064 nan 8.250 nan 0.000 0.473 54 E N 1.137 121.365 120.200 0.047 0.000 2.414 54 E HA -0.014 4.349 4.350 0.022 0.000 0.263 54 E C 0.495 176.942 176.600 -0.255 0.000 1.000 54 E CA 0.598 56.972 56.400 -0.043 0.000 0.914 54 E CB 0.261 29.938 29.700 -0.038 0.000 0.948 54 E HN 0.800 nan 8.360 nan 0.000 0.444 55 G N 4.128 112.794 108.800 -0.223 0.000 2.137 55 G HA2 -0.250 3.723 3.960 0.022 0.000 0.237 55 G HA3 -0.250 3.723 3.960 0.022 0.000 0.237 55 G C 0.401 174.984 174.900 -0.528 0.000 1.002 55 G CA 0.349 45.248 45.100 -0.335 0.000 0.702 55 G HN 0.756 nan 8.290 nan 0.000 0.515 56 H N -1.585 117.295 119.070 -0.317 0.000 2.855 56 H HA 0.307 4.876 4.556 0.023 0.000 0.259 56 H C 0.178 174.936 175.328 -0.950 0.000 0.972 56 H CA 0.344 55.941 56.048 -0.752 0.000 1.213 56 H CB 0.572 29.631 29.762 -1.172 0.000 1.451 56 H HN 0.399 nan 8.280 nan 0.000 0.484 57 F N 2.102 122.117 119.950 0.109 0.000 2.660 57 F HA 0.307 4.847 4.527 0.022 0.000 0.352 57 F C -1.772 174.080 175.800 0.087 0.000 1.257 57 F CA -2.233 55.833 58.000 0.110 0.000 1.200 57 F CB 1.341 40.437 39.000 0.160 0.000 1.473 57 F HN -0.106 nan 8.300 nan 0.000 0.561 58 P HA -0.110 nan 4.420 nan 0.000 0.222 58 P C 1.064 178.419 177.300 0.092 0.000 1.147 58 P CA 1.216 64.368 63.100 0.087 0.000 0.790 58 P CB 0.292 32.016 31.700 0.039 0.000 0.780 59 R N -0.771 119.797 120.500 0.114 0.000 2.300 59 R HA 0.210 4.563 4.340 0.022 0.000 0.199 59 R C 0.108 176.435 176.300 0.045 0.000 0.920 59 R CA 0.183 56.323 56.100 0.066 0.000 1.046 59 R CB 0.423 30.758 30.300 0.059 0.000 0.984 59 R HN 0.070 nan 8.270 nan 0.000 0.493 60 V N 0.029 120.009 119.914 0.111 0.000 2.638 60 V HA 0.405 4.538 4.120 0.022 0.000 0.306 60 V C -0.247 175.894 176.094 0.079 0.000 1.052 60 V CA -0.722 61.602 62.300 0.040 0.000 0.885 60 V CB 2.026 33.877 31.823 0.047 0.000 0.999 60 V HN -0.037 nan 8.190 nan 0.000 0.424 61 T N 1.868 116.342 114.554 -0.132 0.000 2.816 61 T HA 0.572 4.935 4.350 0.022 0.000 0.299 61 T C -0.293 174.178 174.700 -0.382 0.000 1.230 61 T CA -0.074 61.937 62.100 -0.149 0.000 1.007 61 T CB 1.990 70.857 68.868 -0.001 0.000 1.289 61 T HN 0.939 nan 8.240 nan 0.000 0.508 62 T N 0.937 115.302 114.554 -0.316 0.000 2.913 62 T HA 0.362 4.726 4.350 0.022 0.000 0.297 62 T C 1.571 176.175 174.700 -0.159 0.000 1.029 62 T CA -0.615 61.328 62.100 -0.262 0.000 1.104 62 T CB 0.970 69.761 68.868 -0.128 0.000 0.964 62 T HN 0.325 nan 8.240 nan 0.000 0.532 63 V N 1.841 121.665 119.914 -0.151 0.000 2.358 63 V HA -0.047 4.086 4.120 0.022 0.000 0.246 63 V C 1.705 177.757 176.094 -0.069 0.000 1.047 63 V CA 1.364 63.603 62.300 -0.102 0.000 1.035 63 V CB -0.563 31.209 31.823 -0.085 0.000 0.658 63 V HN 0.942 nan 8.190 nan 0.000 0.452 64 S N -0.999 114.655 115.700 -0.078 0.000 2.730 64 S HA 0.256 4.739 4.470 0.022 0.000 0.284 64 S C 0.224 174.783 174.600 -0.069 0.000 1.153 64 S CA -0.501 57.656 58.200 -0.072 0.000 0.995 64 S CB 1.199 64.342 63.200 -0.094 0.000 1.058 64 S HN 0.513 nan 8.310 nan 0.000 0.552 65 E N 1.567 121.733 120.200 -0.056 0.000 1.791 65 E HA 0.083 4.446 4.350 0.022 0.000 0.263 65 E C 0.320 176.891 176.600 -0.048 0.000 1.213 65 E CA -0.338 56.040 56.400 -0.037 0.000 0.991 65 E CB -0.174 29.512 29.700 -0.024 0.000 1.068 65 E HN 0.612 nan 8.360 nan 0.000 0.417 66 S N 1.136 116.811 115.700 -0.042 0.000 2.593 66 S HA -0.082 4.401 4.470 0.022 0.000 0.217 66 S C 1.512 176.132 174.600 0.033 0.000 0.966 66 S CA 0.416 58.588 58.200 -0.046 0.000 0.914 66 S CB 0.037 63.215 63.200 -0.037 0.000 0.776 66 S HN 0.486 nan 8.310 nan 0.000 0.523 67 T N -0.832 113.743 114.554 0.034 0.000 3.160 67 T HA 0.216 4.579 4.350 0.022 0.000 0.257 67 T C 0.392 175.112 174.700 0.033 0.000 1.147 67 T CA 0.008 62.134 62.100 0.045 0.000 1.064 67 T CB -0.313 68.578 68.868 0.038 0.000 0.949 67 T HN 0.304 nan 8.240 nan 0.000 0.526 68 K N 1.326 121.737 120.400 0.019 0.000 2.172 68 K HA 0.373 4.706 4.320 0.022 0.000 0.276 68 K C 1.290 177.908 176.600 0.029 0.000 1.013 68 K CA -0.780 55.517 56.287 0.017 0.000 0.913 68 K CB 1.467 33.969 32.500 0.002 0.000 1.055 68 K HN -0.015 nan 8.250 nan 0.000 0.461 69 R N 2.855 123.376 120.500 0.035 0.000 2.117 69 R HA -0.221 4.133 4.340 0.022 0.000 0.243 69 R C 1.426 177.755 176.300 0.048 0.000 1.143 69 R CA 2.326 58.453 56.100 0.046 0.000 0.968 69 R CB 0.080 30.401 30.300 0.036 0.000 0.863 69 R HN 0.809 nan 8.270 nan 0.000 0.444 70 E N 0.216 120.434 120.200 0.030 0.000 2.347 70 E HA -0.145 4.218 4.350 0.022 0.000 0.196 70 E C 0.103 176.715 176.600 0.021 0.000 1.008 70 E CA 0.191 56.607 56.400 0.027 0.000 0.852 70 E CB -0.377 29.333 29.700 0.015 0.000 0.783 70 E HN 0.204 nan 8.360 nan 0.000 0.505 71 N N 0.933 119.632 118.700 -0.002 0.000 2.447 71 N HA -0.065 4.688 4.740 0.022 0.000 0.263 71 N C 0.200 175.676 175.510 -0.055 0.000 1.226 71 N CA 0.431 53.439 53.050 -0.072 0.000 0.906 71 N CB 0.572 38.967 38.487 -0.155 0.000 1.060 71 N HN 0.127 nan 8.380 nan 0.000 0.468 72 M N 0.535 120.101 119.600 -0.056 0.000 2.347 72 M HA 0.140 4.634 4.480 0.022 0.000 0.302 72 M C -0.452 175.856 176.300 0.014 0.000 1.051 72 M CA -0.308 55.046 55.300 0.090 0.000 0.988 72 M CB 0.319 32.992 32.600 0.121 0.000 1.475 72 M HN 0.429 nan 8.290 nan 0.000 0.530 73 D N 0.071 120.301 120.400 -0.282 0.000 2.349 73 D HA 0.253 4.906 4.640 0.022 0.000 0.232 73 D C -0.684 175.326 176.300 -0.482 0.000 1.071 73 D CA -0.261 53.626 54.000 -0.188 0.000 0.832 73 D CB 0.740 41.482 40.800 -0.095 0.000 1.086 73 D HN 0.071 nan 8.370 nan 0.000 0.504 74 F N 1.185 121.232 119.950 0.161 0.000 2.735 74 F HA 0.228 4.769 4.527 0.022 0.000 0.304 74 F C 1.025 177.023 175.800 0.330 0.000 1.119 74 F CA -0.500 57.636 58.000 0.227 0.000 1.280 74 F CB 0.332 39.466 39.000 0.223 0.000 0.994 74 F HN 0.091 nan 8.300 nan 0.000 0.520 75 S N 2.412 118.275 115.700 0.272 0.000 2.560 75 S HA 0.377 4.861 4.470 0.022 0.000 0.284 75 S C 0.056 174.585 174.600 -0.119 0.000 1.327 75 S CA -0.198 58.088 58.200 0.145 0.000 1.055 75 S CB 0.274 63.547 63.200 0.122 0.000 0.868 75 S HN 0.349 nan 8.310 nan 0.000 0.506 76 I N -0.562 119.772 120.570 -0.394 0.000 2.785 76 I HA 0.736 4.919 4.170 0.022 0.000 0.302 76 I C -0.265 175.549 176.117 -0.505 0.000 1.069 76 I CA -0.988 59.973 61.300 -0.565 0.000 1.045 76 I CB 2.348 39.804 38.000 -0.907 0.000 1.236 76 I HN 0.530 nan 8.210 nan 0.000 0.429 77 S N 5.111 120.574 115.700 -0.394 0.000 2.475 77 S HA 0.748 5.231 4.470 0.022 0.000 0.298 77 S C -0.634 173.796 174.600 -0.284 0.000 1.119 77 S CA -0.671 57.343 58.200 -0.310 0.000 1.085 77 S CB 1.298 64.371 63.200 -0.211 0.000 1.028 77 S HN 0.591 nan 8.310 nan 0.000 0.489 78 I N 3.199 123.609 120.570 -0.266 0.000 2.382 78 I HA 0.309 4.492 4.170 0.022 0.000 0.286 78 I C 0.430 176.470 176.117 -0.130 0.000 1.002 78 I CA -0.589 60.595 61.300 -0.193 0.000 1.135 78 I CB 1.986 39.846 38.000 -0.234 0.000 1.288 78 I HN 0.851 nan 8.210 nan 0.000 0.448 79 S N 4.914 120.567 115.700 -0.079 0.000 2.617 79 S HA 0.310 4.793 4.470 0.022 0.000 0.269 79 S C 0.479 175.055 174.600 -0.039 0.000 1.292 79 S CA -0.585 57.582 58.200 -0.056 0.000 1.010 79 S CB 0.857 64.036 63.200 -0.035 0.000 0.944 79 S HN 0.739 nan 8.310 nan 0.000 0.536 80 N N 0.375 119.054 118.700 -0.034 0.000 2.714 80 N HA -0.116 4.638 4.740 0.022 0.000 0.253 80 N C -0.661 174.839 175.510 -0.017 0.000 1.024 80 N CA 0.449 53.487 53.050 -0.020 0.000 0.726 80 N CB -1.203 37.279 38.487 -0.008 0.000 0.908 80 N HN 0.616 nan 8.380 nan 0.000 0.542 81 I N 0.917 121.470 120.570 -0.029 0.000 2.710 81 I HA -0.006 4.178 4.170 0.022 0.000 0.286 81 I C 1.675 177.788 176.117 -0.005 0.000 1.181 81 I CA 0.811 62.098 61.300 -0.023 0.000 1.430 81 I CB 0.411 38.385 38.000 -0.045 0.000 1.367 81 I HN 0.347 nan 8.210 nan 0.000 0.577 82 T N 3.820 118.380 114.554 0.010 0.000 2.907 82 T HA 0.472 4.835 4.350 0.022 0.000 0.290 82 T C -2.116 172.599 174.700 0.025 0.000 1.066 82 T CA -1.781 60.329 62.100 0.016 0.000 1.012 82 T CB 2.008 70.888 68.868 0.020 0.000 1.184 82 T HN 0.212 nan 8.240 nan 0.000 0.522 83 P HA -0.026 nan 4.420 nan 0.000 0.217 83 P C 1.492 178.817 177.300 0.042 0.000 1.148 83 P CA 1.517 64.635 63.100 0.030 0.000 0.828 83 P CB -0.275 31.439 31.700 0.024 0.000 0.783 84 A N -0.478 122.367 122.820 0.043 0.000 2.121 84 A HA -0.165 4.169 4.320 0.022 0.000 0.218 84 A C 1.727 179.356 177.584 0.075 0.000 1.154 84 A CA 1.450 53.517 52.037 0.052 0.000 0.679 84 A CB -0.998 18.029 19.000 0.046 0.000 0.795 84 A HN 0.127 nan 8.150 nan 0.000 0.458 85 D N 0.343 120.797 120.400 0.089 0.000 2.349 85 D HA 0.195 4.848 4.640 0.022 0.000 0.224 85 D C 0.909 177.335 176.300 0.210 0.000 1.029 85 D CA 0.719 54.811 54.000 0.153 0.000 0.879 85 D CB -0.131 40.741 40.800 0.120 0.000 0.906 85 D HN 0.439 nan 8.370 nan 0.000 0.528 86 A N 0.630 123.531 122.820 0.134 0.000 2.511 86 A HA 0.504 4.838 4.320 0.022 0.000 0.242 86 A C 0.953 178.620 177.584 0.139 0.000 1.069 86 A CA 0.779 52.899 52.037 0.138 0.000 0.763 86 A CB 0.428 19.476 19.000 0.079 0.000 1.001 86 A HN 0.273 nan 8.150 nan 0.000 0.498 87 G N 0.127 109.030 108.800 0.172 0.000 2.343 87 G HA2 0.446 4.419 3.960 0.022 0.000 0.289 87 G HA3 0.446 4.419 3.960 0.022 0.000 0.289 87 G C -0.775 174.186 174.900 0.102 0.000 1.295 87 G CA -0.159 44.982 45.100 0.069 0.000 0.869 87 G HN 0.928 nan 8.290 nan 0.000 0.522 88 T N 0.949 115.500 114.554 -0.006 0.000 2.749 88 T HA 0.596 4.959 4.350 0.022 0.000 0.287 88 T C -1.096 173.515 174.700 -0.148 0.000 0.970 88 T CA 0.179 62.257 62.100 -0.036 0.000 0.980 88 T CB 0.737 69.564 68.868 -0.070 0.000 0.924 88 T HN 0.354 nan 8.240 nan 0.000 0.456 89 Y N 1.913 122.151 120.300 -0.103 0.000 2.360 89 Y HA 0.512 5.081 4.550 0.033 0.000 0.337 89 Y C -0.458 175.449 175.900 0.012 0.000 1.039 89 Y CA -0.953 57.220 58.100 0.122 0.000 1.109 89 Y CB 1.250 39.842 38.460 0.220 0.000 1.201 89 Y HN 0.586 nan 8.280 nan 0.000 0.458 90 Y N 1.471 122.039 120.300 0.447 0.000 2.376 90 Y HA 0.419 4.972 4.550 0.006 0.000 0.340 90 Y C -0.364 175.455 175.900 -0.134 0.000 0.965 90 Y CA -1.083 57.117 58.100 0.166 0.000 1.078 90 Y CB 1.595 40.133 38.460 0.129 0.000 1.193 90 Y HN 0.580 nan 8.280 nan 0.000 0.452 91 c N 4.813 123.103 118.600 -0.516 0.000 2.285 91 c HA 0.827 5.411 4.570 0.022 0.000 0.335 91 c C -0.606 173.297 174.090 -0.312 0.000 1.267 91 c CA -0.366 55.376 56.329 -0.977 0.000 1.762 91 c CB -1.329 40.451 42.510 -1.218 0.000 2.365 91 c HN 0.617 nan 8.230 nan 0.000 0.527 92 V N 6.581 126.408 119.914 -0.145 0.000 2.531 92 V HA 0.411 4.544 4.120 0.022 0.000 0.301 92 V C -0.312 175.790 176.094 0.015 0.000 1.034 92 V CA -0.675 61.623 62.300 -0.005 0.000 0.865 92 V CB 1.765 33.700 31.823 0.187 0.000 0.995 92 V HN 0.826 nan 8.190 nan 0.000 0.424 93 K N 4.000 124.350 120.400 -0.083 0.000 2.234 93 K HA 0.592 4.925 4.320 0.022 0.000 0.282 93 K C -1.331 175.213 176.600 -0.095 0.000 1.039 93 K CA 0.147 56.427 56.287 -0.012 0.000 0.928 93 K CB 0.536 33.054 32.500 0.031 0.000 1.039 93 K HN 0.389 nan 8.250 nan 0.000 0.470 94 F N 2.300 122.268 119.950 0.029 0.000 2.507 94 F HA 0.537 5.076 4.527 0.019 0.000 0.327 94 F C 0.732 176.520 175.800 -0.020 0.000 1.068 94 F CA -0.851 57.177 58.000 0.047 0.000 0.965 94 F CB 1.854 40.876 39.000 0.037 0.000 1.192 94 F HN 0.256 nan 8.300 nan 0.000 0.476 95 R N 1.485 122.068 120.500 0.139 0.000 2.604 95 R HA 0.369 4.722 4.340 0.022 0.000 0.287 95 R C -0.642 175.702 176.300 0.072 0.000 0.970 95 R CA -1.205 54.899 56.100 0.006 0.000 0.946 95 R CB 1.427 31.685 30.300 -0.069 0.000 1.127 95 R HN 0.377 nan 8.270 nan 0.000 0.473 96 K N 1.095 121.509 120.400 0.023 0.000 2.382 96 K HA 0.342 4.675 4.320 0.022 0.000 0.275 96 K C 0.323 176.940 176.600 0.029 0.000 1.009 96 K CA 0.052 56.356 56.287 0.029 0.000 0.970 96 K CB 1.254 33.758 32.500 0.006 0.000 0.934 96 K HN 0.898 nan 8.250 nan 0.000 0.479 97 G N -0.415 108.406 108.800 0.034 0.000 2.489 97 G HA2 0.244 4.217 3.960 0.022 0.000 0.305 97 G HA3 0.244 4.217 3.960 0.022 0.000 0.305 97 G C -1.380 173.534 174.900 0.024 0.000 1.311 97 G CA -0.580 44.537 45.100 0.029 0.000 0.813 97 G HN 0.281 nan 8.290 nan 0.000 0.480 98 S N 2.289 118.001 115.700 0.020 0.000 2.328 98 S HA 0.550 5.033 4.470 0.022 0.000 0.204 98 S C -1.585 173.027 174.600 0.019 0.000 1.475 98 S CA -0.693 57.517 58.200 0.016 0.000 1.148 98 S CB 0.682 63.889 63.200 0.010 0.000 1.077 98 S HN 0.662 nan 8.310 nan 0.000 0.479 99 P HA 0.541 nan 4.420 nan 0.000 0.284 99 P C -0.955 176.378 177.300 0.055 0.000 1.292 99 P CA -0.666 62.453 63.100 0.032 0.000 0.800 99 P CB 0.563 32.283 31.700 0.033 0.000 1.188 100 D N 0.103 120.543 120.400 0.067 0.000 2.399 100 D HA 0.269 4.923 4.640 0.022 0.000 0.241 100 D C 0.160 176.599 176.300 0.232 0.000 1.133 100 D CA 0.484 54.564 54.000 0.134 0.000 0.890 100 D CB 0.325 41.189 40.800 0.107 0.000 1.201 100 D HN 0.442 nan 8.370 nan 0.000 0.432 101 T N -2.012 112.697 114.554 0.258 0.000 2.856 101 T HA 0.386 4.749 4.350 0.022 0.000 0.283 101 T C -0.023 174.752 174.700 0.125 0.000 1.008 101 T CA -1.087 61.133 62.100 0.201 0.000 0.997 101 T CB 1.781 70.711 68.868 0.103 0.000 0.992 101 T HN 0.300 nan 8.240 nan 0.000 0.454 102 E N 1.462 121.581 120.200 -0.136 0.000 2.415 102 E HA 0.154 4.518 4.350 0.022 0.000 0.263 102 E C -0.568 175.887 176.600 -0.241 0.000 0.995 102 E CA -0.373 55.663 56.400 -0.607 0.000 0.915 102 E CB 0.370 29.734 29.700 -0.560 0.000 0.951 102 E HN 0.681 nan 8.360 nan 0.000 0.449 103 F N 4.502 124.212 119.950 -0.400 0.000 2.490 103 F HA 0.380 4.921 4.527 0.023 0.000 0.280 103 F C 0.144 175.824 175.800 -0.200 0.000 1.030 103 F CA 0.449 58.318 58.000 -0.218 0.000 1.367 103 F CB 0.651 39.562 39.000 -0.149 0.000 1.131 103 F HN 0.342 nan 8.300 nan 0.000 0.632 104 K N -0.067 120.205 120.400 -0.214 0.000 2.557 104 K HA 0.361 4.695 4.320 0.022 0.000 0.261 104 K C -1.539 174.954 176.600 -0.178 0.000 0.932 104 K CA -0.542 55.594 56.287 -0.251 0.000 0.829 104 K CB 2.042 34.413 32.500 -0.216 0.000 1.358 104 K HN -0.016 nan 8.250 nan 0.000 0.430 105 S N 1.092 116.695 115.700 -0.160 0.000 2.537 105 S HA 0.657 5.140 4.470 0.022 0.000 0.301 105 S C -0.023 174.555 174.600 -0.038 0.000 1.092 105 S CA -0.386 57.753 58.200 -0.103 0.000 1.048 105 S CB 1.223 64.344 63.200 -0.131 0.000 1.053 105 S HN 0.738 nan 8.310 nan 0.000 0.501 106 G N 1.357 110.155 108.800 -0.003 0.000 2.684 106 G HA2 0.462 4.436 3.960 0.022 0.000 0.255 106 G HA3 0.462 4.436 3.960 0.022 0.000 0.255 106 G C 1.039 176.022 174.900 0.138 0.000 1.219 106 G CA -0.028 45.091 45.100 0.032 0.000 0.901 106 G HN 1.060 nan 8.290 nan 0.000 0.548 107 A N -0.814 122.065 122.820 0.099 0.000 2.119 107 A HA 0.501 4.834 4.320 0.022 0.000 0.217 107 A C 1.542 179.194 177.584 0.114 0.000 1.153 107 A CA 1.550 53.658 52.037 0.118 0.000 0.692 107 A CB -0.870 18.168 19.000 0.063 0.000 0.799 107 A HN 2.602 nan 8.150 nan 0.000 0.458 108 G N -2.427 106.357 108.800 -0.026 0.000 2.719 108 G HA2 0.119 4.092 3.960 0.022 0.000 0.686 108 G HA3 0.119 4.092 3.960 0.022 0.000 0.686 108 G C -0.505 174.305 174.900 -0.150 0.000 1.201 108 G CA -0.338 44.505 45.100 -0.428 0.000 0.768 108 G HN 0.686 nan 8.290 nan 0.000 0.629 109 T N 1.391 115.889 114.554 -0.093 0.000 2.847 109 T HA 0.510 4.874 4.350 0.022 0.000 0.291 109 T C -0.199 174.533 174.700 0.053 0.000 0.998 109 T CA -0.421 61.699 62.100 0.033 0.000 0.967 109 T CB 1.749 70.689 68.868 0.120 0.000 0.954 109 T HN 0.772 nan 8.240 nan 0.000 0.441 110 E N 2.919 123.141 120.200 0.037 0.000 2.129 110 E HA 0.342 4.705 4.350 0.022 0.000 0.283 110 E C -0.840 175.803 176.600 0.071 0.000 1.080 110 E CA -0.649 55.788 56.400 0.062 0.000 0.867 110 E CB 0.278 30.001 29.700 0.038 0.000 1.056 110 E HN 0.372 nan 8.360 nan 0.000 0.404 111 L N 4.881 126.180 121.223 0.126 0.000 2.260 111 L HA 0.423 4.777 4.340 0.022 0.000 0.289 111 L C -0.740 176.173 176.870 0.070 0.000 1.057 111 L CA 0.018 54.898 54.840 0.067 0.000 0.811 111 L CB 0.757 42.839 42.059 0.039 0.000 1.184 111 L HN 0.569 nan 8.230 nan 0.000 0.429 112 S N 4.051 119.770 115.700 0.031 0.000 2.537 112 S HA 0.858 5.341 4.470 0.022 0.000 0.301 112 S C -0.664 173.944 174.600 0.013 0.000 1.092 112 S CA -0.832 57.385 58.200 0.029 0.000 1.048 112 S CB 1.834 65.048 63.200 0.024 0.000 1.053 112 S HN 0.388 nan 8.310 nan 0.000 0.501 113 V N 2.908 122.833 119.914 0.017 0.000 2.448 113 V HA 0.518 4.651 4.120 0.022 0.000 0.295 113 V C -0.202 175.896 176.094 0.007 0.000 1.025 113 V CA -0.854 61.450 62.300 0.008 0.000 0.859 113 V CB 1.521 33.352 31.823 0.014 0.000 0.988 113 V HN 0.841 nan 8.190 nan 0.000 0.431 114 R N 3.276 123.776 120.500 0.001 0.000 2.229 114 R HA 0.646 5.000 4.340 0.022 0.000 0.328 114 R C 0.164 176.464 176.300 0.001 0.000 1.009 114 R CA -0.240 55.860 56.100 0.001 0.000 0.864 114 R CB 1.518 31.817 30.300 -0.002 0.000 1.085 114 R HN 0.807 nan 8.270 nan 0.000 0.453 115 A N 3.879 126.701 122.820 0.004 0.000 2.425 115 A HA 0.128 4.461 4.320 0.022 0.000 0.242 115 A C 0.232 177.817 177.584 0.001 0.000 1.077 115 A CA -0.316 51.723 52.037 0.003 0.000 0.781 115 A CB 0.325 19.328 19.000 0.005 0.000 1.020 115 A HN 0.430 nan 8.150 nan 0.000 0.494 116 K N 2.109 122.510 120.400 0.001 0.000 2.484 116 K HA 0.176 4.510 4.320 0.022 0.000 0.280 116 K C -2.065 174.535 176.600 0.001 0.000 1.013 116 K CA -0.839 55.448 56.287 -0.000 0.000 1.029 116 K CB -0.268 32.231 32.500 -0.001 0.000 0.902 116 K HN 0.581 nan 8.250 nan 0.000 0.481 117 P HA 0.108 nan 4.420 nan 0.000 0.272 117 P C -0.695 176.605 177.300 0.001 0.000 1.230 117 P CA -0.394 62.707 63.100 0.001 0.000 0.788 117 P CB 0.619 32.319 31.700 0.000 0.000 0.949 118 S N 0.492 116.193 115.700 0.001 0.000 2.457 118 S HA 0.536 5.019 4.470 0.022 0.000 0.289 118 S C 0.463 175.064 174.600 0.001 0.000 1.163 118 S CA -0.377 57.824 58.200 0.001 0.000 1.078 118 S CB 0.550 63.751 63.200 0.002 0.000 0.987 118 S HN 0.750 nan 8.310 nan 0.000 0.482 119 T N 0.000 114.554 114.554 0.001 0.000 3.816 119 T HA 0.000 4.363 4.350 0.022 0.000 0.228 119 T CA 0.000 62.100 62.100 0.000 0.000 1.349 119 T CB 0.000 68.868 68.868 0.000 0.000 0.612 119 T HN 0.000 nan 8.240 nan 0.000 0.658