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 3ogo_1_H DATA FIRST_RESID 2 DATA SEQUENCE QVQLVESGGA LVQPGGSLRL SCAASGFPVN RYSMRWYRQA PGKEREWVAG DATA SEQUENCE MSSAGDRSSY EDSVKGRFTI SRDDARNTVY LQMNSLKPED TAVYYCNVNV DATA SEQUENCE GFEYWGQGTQ VTVSSK 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.958 176.000 -0.071 0.000 1.003 2 Q CA 0.000 55.786 55.803 -0.028 0.000 1.022 2 Q CB 0.000 28.737 28.738 -0.001 0.000 1.108 3 V N 1.837 121.637 119.914 -0.189 0.000 2.614 3 V HA 0.588 4.708 4.120 0.000 0.000 0.291 3 V C -0.859 175.080 176.094 -0.259 0.000 1.049 3 V CA 0.559 62.688 62.300 -0.285 0.000 1.038 3 V CB 1.243 32.674 31.823 -0.654 0.000 0.980 3 V HN 0.816 nan 8.190 nan 0.000 0.481 4 Q N 4.602 124.354 119.800 -0.079 0.000 2.352 4 Q HA 0.556 4.896 4.340 0.000 0.000 0.270 4 Q C -2.181 173.842 176.000 0.039 0.000 1.006 4 Q CA -0.749 55.053 55.803 -0.002 0.000 0.880 4 Q CB 2.191 30.931 28.738 0.004 0.000 1.392 4 Q HN 0.920 nan 8.270 nan 0.000 0.401 5 L N 2.912 124.178 121.223 0.070 0.000 2.365 5 L HA 0.727 5.067 4.340 0.000 0.000 0.273 5 L C -0.982 175.925 176.870 0.062 0.000 1.000 5 L CA -1.064 53.812 54.840 0.060 0.000 0.819 5 L CB 2.224 44.328 42.059 0.075 0.000 1.284 5 L HN 0.380 nan 8.230 nan 0.000 0.418 6 V N 2.025 121.959 119.914 0.033 0.000 2.398 6 V HA 0.256 4.377 4.120 0.000 0.000 0.282 6 V C -0.440 175.687 176.094 0.054 0.000 1.014 6 V CA -0.750 61.578 62.300 0.047 0.000 0.838 6 V CB 1.517 33.359 31.823 0.031 0.000 1.018 6 V HN 0.691 nan 8.190 nan 0.000 0.432 7 E N 2.548 122.800 120.200 0.086 0.000 2.373 7 E HA 0.718 5.068 4.350 0.000 0.000 0.263 7 E C 0.084 176.756 176.600 0.119 0.000 1.073 7 E CA -0.117 56.372 56.400 0.147 0.000 0.894 7 E CB 1.188 31.020 29.700 0.220 0.000 1.008 7 E HN 0.823 nan 8.360 nan 0.000 0.420 8 S N -0.473 115.309 115.700 0.137 0.000 2.588 8 S HA 0.762 5.232 4.470 0.000 0.000 0.269 8 S C 0.457 175.098 174.600 0.069 0.000 1.157 8 S CA -0.562 57.688 58.200 0.082 0.000 0.824 8 S CB 1.722 64.958 63.200 0.060 0.000 1.126 8 S HN 0.891 nan 8.310 nan 0.000 0.464 9 G N -0.423 108.391 108.800 0.023 0.000 2.260 9 G HA2 0.120 4.080 3.960 0.000 0.000 0.179 9 G HA3 0.120 4.080 3.960 0.000 0.000 0.179 9 G C 0.526 175.392 174.900 -0.058 0.000 1.002 9 G CA -0.065 45.026 45.100 -0.016 0.000 0.677 9 G HN 1.454 nan 8.290 nan 0.000 0.486 10 G N 0.231 109.005 108.800 -0.043 0.000 2.554 10 G HA2 0.722 4.682 3.960 0.000 0.000 0.238 10 G HA3 0.722 4.682 3.960 0.000 0.000 0.238 10 G C 0.178 175.049 174.900 -0.047 0.000 1.259 10 G CA 1.135 46.200 45.100 -0.060 0.000 0.843 10 G HN 1.781 nan 8.290 nan 0.000 0.582 11 A N 0.642 123.430 122.820 -0.054 0.000 2.544 11 A HA 0.543 4.864 4.320 0.000 0.000 0.291 11 A C -1.279 176.286 177.584 -0.032 0.000 1.055 11 A CA -0.720 51.294 52.037 -0.038 0.000 0.651 11 A CB 0.962 19.936 19.000 -0.045 0.000 1.296 11 A HN 1.577 nan 8.150 nan 0.000 0.431 12 L N 1.456 122.666 121.223 -0.020 0.000 2.319 12 L HA 0.672 5.012 4.340 0.000 0.000 0.280 12 L C -0.033 176.824 176.870 -0.022 0.000 1.099 12 L CA 0.144 54.976 54.840 -0.014 0.000 0.828 12 L CB 1.021 43.076 42.059 -0.007 0.000 1.150 12 L HN 1.568 nan 8.230 nan 0.000 0.442 13 V N 3.652 123.553 119.914 -0.022 0.000 3.007 13 V HA 0.589 4.709 4.120 0.000 0.000 0.311 13 V C -0.605 175.481 176.094 -0.014 0.000 1.120 13 V CA -0.755 61.530 62.300 -0.026 0.000 0.980 13 V CB 2.043 33.840 31.823 -0.044 0.000 1.033 13 V HN 0.869 nan 8.190 nan 0.000 0.429 14 Q N 2.891 122.683 119.800 -0.013 0.000 2.260 14 Q HA 0.448 4.788 4.340 0.000 0.000 0.242 14 Q C -2.467 173.531 176.000 -0.004 0.000 0.932 14 Q CA -1.760 54.039 55.803 -0.006 0.000 0.891 14 Q CB 1.155 29.889 28.738 -0.007 0.000 1.222 14 Q HN 0.608 nan 8.270 nan 0.000 0.453 15 P HA -0.127 nan 4.420 nan 0.000 0.264 15 P C 0.527 177.828 177.300 0.001 0.000 1.179 15 P CA 1.295 64.398 63.100 0.006 0.000 0.763 15 P CB 0.285 31.990 31.700 0.007 0.000 0.806 16 G N 1.326 110.129 108.800 0.004 0.000 2.234 16 G HA2 -0.197 3.763 3.960 0.000 0.000 0.260 16 G HA3 -0.197 3.763 3.960 0.000 0.000 0.260 16 G C 0.705 175.600 174.900 -0.008 0.000 0.987 16 G CA 0.027 45.126 45.100 -0.001 0.000 0.625 16 G HN 0.903 nan 8.290 nan 0.000 0.532 17 G N -0.384 108.408 108.800 -0.013 0.000 2.653 17 G HA2 0.558 4.519 3.960 0.000 0.000 0.265 17 G HA3 0.558 4.519 3.960 0.000 0.000 0.265 17 G C 0.104 174.981 174.900 -0.038 0.000 1.237 17 G CA 0.836 45.920 45.100 -0.026 0.000 0.946 17 G HN 1.000 nan 8.290 nan 0.000 0.522 18 S N -1.366 114.300 115.700 -0.056 0.000 2.599 18 S HA 0.724 5.194 4.470 0.000 0.000 0.294 18 S C -1.167 173.365 174.600 -0.114 0.000 1.094 18 S CA -0.442 57.708 58.200 -0.084 0.000 0.931 18 S CB 1.876 65.031 63.200 -0.075 0.000 1.093 18 S HN 0.640 nan 8.310 nan 0.000 0.488 19 L N 1.465 122.587 121.223 -0.168 0.000 2.556 19 L HA 0.587 4.927 4.340 0.000 0.000 0.257 19 L C -1.495 175.224 176.870 -0.251 0.000 0.955 19 L CA -0.290 54.433 54.840 -0.194 0.000 0.850 19 L CB 1.897 43.822 42.059 -0.223 0.000 1.398 19 L HN 0.651 nan 8.230 nan 0.000 0.412 20 R N 4.632 125.008 120.500 -0.205 0.000 2.422 20 R HA 0.548 4.888 4.340 0.000 0.000 0.307 20 R C -1.540 174.664 176.300 -0.160 0.000 1.004 20 R CA -0.540 55.441 56.100 -0.197 0.000 0.882 20 R CB 0.749 30.972 30.300 -0.129 0.000 1.164 20 R HN 0.749 nan 8.270 nan 0.000 0.489 21 L N 2.126 123.185 121.223 -0.274 0.000 2.439 21 L HA 0.426 4.766 4.340 0.000 0.000 0.261 21 L C 0.678 177.567 176.870 0.032 0.000 1.153 21 L CA -0.306 54.409 54.840 -0.209 0.000 0.808 21 L CB 1.381 43.118 42.059 -0.538 0.000 1.126 21 L HN 0.670 nan 8.230 nan 0.000 0.460 22 S N 0.219 116.042 115.700 0.204 0.000 2.579 22 S HA 0.594 5.065 4.470 0.000 0.000 0.272 22 S C -1.190 173.581 174.600 0.284 0.000 1.141 22 S CA -0.864 57.489 58.200 0.255 0.000 0.843 22 S CB 1.929 65.234 63.200 0.176 0.000 1.122 22 S HN 0.772 nan 8.310 nan 0.000 0.468 23 C N 2.078 121.452 119.300 0.124 0.000 2.551 23 C HA 0.848 5.308 4.460 0.000 0.000 0.332 23 C C -0.044 174.902 174.990 -0.074 0.000 1.139 23 C CA 0.153 59.188 59.018 0.028 0.000 1.328 23 C CB 0.103 27.783 27.740 -0.101 0.000 1.903 23 C HN 1.364 nan 8.230 nan 0.000 0.459 24 A N 4.555 127.343 122.820 -0.054 0.000 2.252 24 A HA 0.782 5.102 4.320 0.000 0.000 0.309 24 A C 0.226 177.751 177.584 -0.099 0.000 1.285 24 A CA 0.167 52.154 52.037 -0.083 0.000 0.900 24 A CB 0.455 19.423 19.000 -0.052 0.000 1.157 24 A HN 1.869 nan 8.150 nan 0.000 0.536 25 A N 2.776 125.493 122.820 -0.172 0.000 2.305 25 A HA 0.779 5.099 4.320 0.000 0.000 0.322 25 A C 0.296 177.684 177.584 -0.326 0.000 1.187 25 A CA -0.046 51.835 52.037 -0.261 0.000 0.825 25 A CB 0.583 19.305 19.000 -0.463 0.000 1.164 25 A HN 1.640 nan 8.150 nan 0.000 0.498 26 S N 0.365 115.906 115.700 -0.266 0.000 2.549 26 S HA 0.795 5.265 4.470 0.000 0.000 0.280 26 S C 0.456 174.959 174.600 -0.161 0.000 1.109 26 S CA -0.102 57.966 58.200 -0.221 0.000 0.905 26 S CB 1.558 64.691 63.200 -0.111 0.000 1.081 26 S HN 2.509 nan 8.310 nan 0.000 0.477 27 G N 0.325 109.051 108.800 -0.124 0.000 2.201 27 G HA2 -0.039 3.921 3.960 0.000 0.000 0.212 27 G HA3 -0.039 3.921 3.960 0.000 0.000 0.212 27 G C -0.247 174.720 174.900 0.113 0.000 0.994 27 G CA 0.218 45.319 45.100 0.001 0.000 0.644 27 G HN 1.924 nan 8.290 nan 0.000 0.508 28 F N -1.602 118.282 119.950 -0.110 0.000 2.744 28 F HA 0.733 5.260 4.527 0.000 0.000 0.311 28 F C -3.063 172.736 175.800 -0.003 0.000 1.144 28 F CA -2.597 55.363 58.000 -0.066 0.000 0.938 28 F CB 0.485 39.358 39.000 -0.211 0.000 1.292 28 F HN -0.008 nan 8.300 nan 0.000 0.444 29 P HA 0.220 nan 4.420 nan 0.000 0.282 29 P C 0.405 177.811 177.300 0.177 0.000 1.262 29 P CA -0.232 62.903 63.100 0.057 0.000 0.773 29 P CB 1.847 33.622 31.700 0.124 0.000 0.879 30 V N 2.503 122.385 119.914 -0.054 0.000 3.141 30 V HA -0.131 3.990 4.120 0.000 0.000 0.265 30 V C 1.274 177.466 176.094 0.163 0.000 1.126 30 V CA 1.556 63.898 62.300 0.069 0.000 1.141 30 V CB -1.056 30.718 31.823 -0.081 0.000 0.743 30 V HN 0.633 nan 8.190 nan 0.000 0.492 31 N N -0.539 118.235 118.700 0.123 0.000 2.320 31 N HA 0.089 4.829 4.740 0.000 0.000 0.237 31 N C 1.040 176.592 175.510 0.069 0.000 1.129 31 N CA -0.095 53.009 53.050 0.091 0.000 0.854 31 N CB 0.210 38.728 38.487 0.052 0.000 1.083 31 N HN 0.211 nan 8.380 nan 0.000 0.504 32 R N -0.665 119.901 120.500 0.110 0.000 2.541 32 R HA 0.246 4.586 4.340 0.000 0.000 0.332 32 R C -0.920 175.153 176.300 -0.379 0.000 0.951 32 R CA -0.054 55.981 56.100 -0.107 0.000 1.136 32 R CB 0.306 30.539 30.300 -0.111 0.000 1.449 32 R HN 0.196 nan 8.270 nan 0.000 0.531 33 Y N -0.010 120.337 120.300 0.078 0.000 2.524 33 Y HA 0.253 4.803 4.550 0.000 0.000 0.347 33 Y C 0.252 176.172 175.900 0.034 0.000 1.005 33 Y CA -1.094 57.022 58.100 0.027 0.000 1.025 33 Y CB 1.710 40.155 38.460 -0.026 0.000 1.275 33 Y HN -0.128 nan 8.280 nan 0.000 0.460 34 S N 3.435 119.224 115.700 0.148 0.000 2.531 34 S HA 0.488 4.958 4.470 0.000 0.000 0.279 34 S C -0.385 174.276 174.600 0.102 0.000 1.305 34 S CA -0.647 57.613 58.200 0.100 0.000 1.058 34 S CB 0.238 63.468 63.200 0.051 0.000 0.899 34 S HN 0.464 nan 8.310 nan 0.000 0.493 35 M N 2.881 122.545 119.600 0.105 0.000 2.364 35 M HA 0.528 5.008 4.480 0.000 0.000 0.334 35 M C -0.004 176.351 176.300 0.092 0.000 1.107 35 M CA -0.227 55.115 55.300 0.070 0.000 0.988 35 M CB 1.683 34.326 32.600 0.071 0.000 1.673 35 M HN 0.755 nan 8.290 nan 0.000 0.441 36 R N 0.658 121.197 120.500 0.065 0.000 2.795 36 R HA 0.625 4.965 4.340 0.000 0.000 0.275 36 R C -1.827 174.560 176.300 0.144 0.000 0.981 36 R CA -0.505 55.726 56.100 0.218 0.000 0.917 36 R CB 2.462 32.967 30.300 0.342 0.000 1.202 36 R HN 0.631 nan 8.270 nan 0.000 0.469 37 W N 1.335 122.781 121.300 0.242 0.000 2.632 37 W HA 0.453 5.113 4.660 0.000 0.000 0.328 37 W C -0.692 175.965 176.519 0.229 0.000 1.044 37 W CA -0.188 57.332 57.345 0.291 0.000 1.225 37 W CB 1.073 30.670 29.460 0.228 0.000 1.396 37 W HN 0.413 nan 8.180 nan 0.000 0.499 38 Y N 1.360 122.005 120.300 0.575 0.000 2.621 38 Y HA 0.701 5.251 4.550 0.000 0.000 0.334 38 Y C 0.064 176.140 175.900 0.293 0.000 1.074 38 Y CA -1.445 56.916 58.100 0.435 0.000 1.149 38 Y CB 2.062 40.845 38.460 0.539 0.000 1.302 38 Y HN 0.331 nan 8.280 nan 0.000 0.501 39 R N 0.447 121.095 120.500 0.246 0.000 2.698 39 R HA 0.553 4.893 4.340 0.000 0.000 0.275 39 R C -1.905 174.425 176.300 0.049 0.000 1.001 39 R CA -1.122 54.917 56.100 -0.102 0.000 0.896 39 R CB 1.836 31.695 30.300 -0.735 0.000 1.218 39 R HN 0.595 nan 8.270 nan 0.000 0.462 40 Q N 2.294 122.142 119.800 0.079 0.000 2.320 40 Q HA 0.607 4.947 4.340 0.000 0.000 0.268 40 Q C -0.944 175.085 176.000 0.048 0.000 1.023 40 Q CA -0.624 55.227 55.803 0.081 0.000 0.744 40 Q CB 1.982 30.788 28.738 0.114 0.000 1.246 40 Q HN 0.866 nan 8.270 nan 0.000 0.462 41 A N 4.515 127.351 122.820 0.028 0.000 2.262 41 A HA 0.584 4.904 4.320 0.000 0.000 0.273 41 A C -2.290 175.314 177.584 0.033 0.000 1.202 41 A CA -1.039 51.017 52.037 0.031 0.000 0.811 41 A CB -0.321 18.696 19.000 0.028 0.000 1.159 41 A HN 0.653 nan 8.150 nan 0.000 0.505 42 P HA 0.368 nan 4.420 nan 0.000 0.282 42 P C 0.358 177.668 177.300 0.018 0.000 1.262 42 P CA 1.116 64.231 63.100 0.025 0.000 0.773 42 P CB 0.727 32.442 31.700 0.025 0.000 0.879 43 G N 2.175 110.982 108.800 0.011 0.000 2.371 43 G HA2 -0.269 3.692 3.960 0.000 0.000 0.299 43 G HA3 -0.269 3.692 3.960 0.000 0.000 0.299 43 G C -0.152 174.753 174.900 0.008 0.000 1.014 43 G CA 0.192 45.295 45.100 0.006 0.000 1.097 43 G HN 0.590 nan 8.290 nan 0.000 0.512 44 K N -0.825 119.580 120.400 0.008 0.000 2.495 44 K HA 0.365 4.685 4.320 0.000 0.000 0.268 44 K C -0.043 176.561 176.600 0.007 0.000 1.008 44 K CA -0.982 55.312 56.287 0.012 0.000 0.882 44 K CB 1.873 34.385 32.500 0.021 0.000 1.443 44 K HN 0.264 nan 8.250 nan 0.000 0.447 45 E N 1.615 121.824 120.200 0.016 0.000 2.373 45 E HA 0.064 4.414 4.350 0.000 0.000 0.267 45 E C -0.341 176.278 176.600 0.032 0.000 1.032 45 E CA -0.148 56.260 56.400 0.013 0.000 0.889 45 E CB 0.985 30.704 29.700 0.031 0.000 0.984 45 E HN 0.201 nan 8.360 nan 0.000 0.425 46 R N 2.293 122.792 120.500 -0.002 0.000 2.583 46 R HA -0.082 4.258 4.340 0.000 0.000 0.274 46 R C -0.134 176.299 176.300 0.221 0.000 0.998 46 R CA 0.727 56.852 56.100 0.041 0.000 1.081 46 R CB 0.386 30.590 30.300 -0.159 0.000 0.940 46 R HN 0.529 nan 8.270 nan 0.000 0.413 47 E N 4.437 124.820 120.200 0.304 0.000 2.234 47 E HA 0.072 4.422 4.350 0.000 0.000 0.266 47 E C -1.516 175.273 176.600 0.315 0.000 0.877 47 E CA -0.933 55.639 56.400 0.287 0.000 0.758 47 E CB 0.752 30.534 29.700 0.137 0.000 1.170 47 E HN 0.554 nan 8.360 nan 0.000 0.415 48 W N 5.567 126.866 121.300 -0.001 0.000 2.216 48 W HA 0.248 4.908 4.660 0.000 0.000 0.326 48 W C -0.552 175.881 176.519 -0.142 0.000 1.319 48 W CA -0.073 57.004 57.345 -0.446 0.000 1.213 48 W CB 1.053 30.235 29.460 -0.462 0.000 1.171 48 W HN 0.388 nan 8.180 nan 0.000 0.557 49 V N 4.516 123.808 119.914 -1.036 0.000 2.996 49 V HA 0.499 4.619 4.120 0.000 0.000 0.235 49 V C 0.651 176.116 176.094 -1.047 0.000 1.205 49 V CA 0.864 62.723 62.300 -0.735 0.000 1.225 49 V CB -0.268 31.512 31.823 -0.071 0.000 0.995 49 V HN 0.730 nan 8.190 nan 0.000 0.484 50 A N -1.283 121.005 122.820 -0.888 0.000 2.599 50 A HA 0.873 5.193 4.320 0.000 0.000 0.290 50 A C -0.507 177.152 177.584 0.125 0.000 1.101 50 A CA 0.066 51.831 52.037 -0.453 0.000 0.674 50 A CB 1.560 20.529 19.000 -0.052 0.000 1.277 50 A HN 0.741 nan 8.150 nan 0.000 0.419 51 G N -0.556 108.356 108.800 0.187 0.000 2.632 51 G HA2 0.706 4.666 3.960 0.000 0.000 0.292 51 G HA3 0.706 4.666 3.960 0.000 0.000 0.292 51 G C -0.951 174.020 174.900 0.120 0.000 1.465 51 G CA 0.038 45.309 45.100 0.286 0.000 0.824 51 G HN 1.836 nan 8.290 nan 0.000 0.509 52 M N 0.197 119.871 119.600 0.124 0.000 2.501 52 M HA 0.736 5.216 4.480 0.000 0.000 0.293 52 M C 0.148 176.495 176.300 0.078 0.000 1.192 52 M CA -0.781 54.570 55.300 0.086 0.000 0.886 52 M CB 2.308 34.966 32.600 0.097 0.000 1.710 52 M HN 0.845 nan 8.290 nan 0.000 0.457 53 S N 1.701 117.434 115.700 0.055 0.000 2.569 53 S HA 0.103 4.573 4.470 0.000 0.000 0.274 53 S C 1.104 175.730 174.600 0.043 0.000 1.353 53 S CA 0.050 58.272 58.200 0.038 0.000 1.023 53 S CB 0.651 63.865 63.200 0.023 0.000 0.876 53 S HN 1.003 nan 8.310 nan 0.000 0.540 54 S N 2.058 117.771 115.700 0.023 0.000 2.372 54 S HA -0.221 4.250 4.470 0.000 0.000 0.227 54 S C 1.895 176.504 174.600 0.014 0.000 1.044 54 S CA 1.080 59.286 58.200 0.011 0.000 1.050 54 S CB -1.377 61.789 63.200 -0.057 0.000 0.901 54 S HN 1.273 nan 8.310 nan 0.000 0.447 55 A N 0.739 123.563 122.820 0.007 0.000 2.167 55 A HA 0.497 4.817 4.320 0.000 0.000 0.214 55 A C 2.029 179.631 177.584 0.029 0.000 1.151 55 A CA 1.014 53.057 52.037 0.010 0.000 0.735 55 A CB -1.264 17.738 19.000 0.002 0.000 0.802 55 A HN 1.641 nan 8.150 nan 0.000 0.467 56 G N 0.481 109.307 108.800 0.043 0.000 2.205 56 G HA2 -0.371 3.589 3.960 0.000 0.000 0.261 56 G HA3 -0.371 3.589 3.960 0.000 0.000 0.261 56 G C 0.638 175.571 174.900 0.055 0.000 0.980 56 G CA 0.997 46.131 45.100 0.057 0.000 0.632 56 G HN 0.785 nan 8.290 nan 0.000 0.533 57 D N -0.097 120.328 120.400 0.042 0.000 2.348 57 D HA 0.103 4.744 4.640 0.000 0.000 0.216 57 D C 1.098 177.427 176.300 0.048 0.000 0.970 57 D CA 0.671 54.695 54.000 0.041 0.000 0.889 57 D CB 0.080 40.898 40.800 0.029 0.000 0.912 57 D HN 0.534 nan 8.370 nan 0.000 0.524 58 R N -0.651 119.879 120.500 0.050 0.000 2.574 58 R HA 0.576 4.916 4.340 0.000 0.000 0.288 58 R C -1.272 175.062 176.300 0.056 0.000 1.004 58 R CA -0.453 55.679 56.100 0.054 0.000 0.895 58 R CB 2.459 32.784 30.300 0.041 0.000 1.191 58 R HN -0.157 nan 8.270 nan 0.000 0.444 59 S N 0.638 116.376 115.700 0.063 0.000 2.513 59 S HA 0.675 5.145 4.470 0.000 0.000 0.299 59 S C -0.968 173.611 174.600 -0.035 0.000 1.087 59 S CA -0.739 57.461 58.200 0.001 0.000 1.012 59 S CB 2.032 65.257 63.200 0.042 0.000 1.044 59 S HN 0.496 nan 8.310 nan 0.000 0.485 60 S N 1.332 116.928 115.700 -0.173 0.000 2.548 60 S HA 0.761 5.232 4.470 0.000 0.000 0.286 60 S C -1.680 172.766 174.600 -0.257 0.000 1.098 60 S CA -0.640 57.564 58.200 0.006 0.000 0.930 60 S CB 0.874 64.225 63.200 0.251 0.000 1.070 60 S HN 0.630 nan 8.310 nan 0.000 0.480 61 Y N 0.640 121.054 120.300 0.189 0.000 2.553 61 Y HA 0.405 4.955 4.550 0.000 0.000 0.347 61 Y C 0.232 176.046 175.900 -0.142 0.000 1.019 61 Y CA -1.348 56.671 58.100 -0.135 0.000 1.032 61 Y CB 1.187 39.590 38.460 -0.094 0.000 1.284 61 Y HN 0.740 nan 8.280 nan 0.000 0.466 62 E N 0.404 120.435 120.200 -0.281 0.000 2.374 62 E HA 0.123 4.473 4.350 0.000 0.000 0.260 62 E C -0.435 176.158 176.600 -0.012 0.000 1.101 62 E CA -0.472 55.899 56.400 -0.048 0.000 0.907 62 E CB 0.909 30.528 29.700 -0.136 0.000 1.014 62 E HN 0.570 nan 8.360 nan 0.000 0.427 63 D N 1.443 121.866 120.400 0.037 0.000 2.133 63 D HA -0.216 4.424 4.640 0.000 0.000 0.195 63 D C 1.953 178.216 176.300 -0.062 0.000 0.997 63 D CA 2.122 56.126 54.000 0.006 0.000 0.840 63 D CB -0.429 40.386 40.800 0.024 0.000 0.947 63 D HN 0.597 nan 8.370 nan 0.000 0.452 64 S N 0.079 115.729 115.700 -0.084 0.000 2.507 64 S HA -0.084 4.386 4.470 0.000 0.000 0.235 64 S C 1.859 176.314 174.600 -0.242 0.000 0.988 64 S CA 1.088 59.213 58.200 -0.124 0.000 0.944 64 S CB -0.144 63.000 63.200 -0.093 0.000 0.762 64 S HN 0.256 nan 8.310 nan 0.000 0.526 65 V N -2.790 116.923 119.914 -0.334 0.000 3.502 65 V HA 0.473 4.593 4.120 0.000 0.000 0.288 65 V C 0.375 176.191 176.094 -0.464 0.000 1.461 65 V CA -0.338 61.589 62.300 -0.622 0.000 1.029 65 V CB -0.719 30.427 31.823 -1.128 0.000 0.843 65 V HN 0.230 nan 8.190 nan 0.000 0.438 66 K N 2.255 122.494 120.400 -0.269 0.000 2.473 66 K HA 0.368 4.688 4.320 0.000 0.000 0.277 66 K C 1.262 177.712 176.600 -0.250 0.000 1.052 66 K CA 1.649 57.792 56.287 -0.241 0.000 1.114 66 K CB -0.219 32.233 32.500 -0.080 0.000 0.869 66 K HN 1.083 nan 8.250 nan 0.000 0.481 67 G N 4.012 112.623 108.800 -0.314 0.000 2.194 67 G HA2 -0.289 3.671 3.960 0.000 0.000 0.236 67 G HA3 -0.289 3.671 3.960 0.000 0.000 0.236 67 G C 0.876 175.684 174.900 -0.154 0.000 0.987 67 G CA 0.425 45.404 45.100 -0.201 0.000 0.635 67 G HN 0.645 nan 8.290 nan 0.000 0.520 68 R N -1.292 119.109 120.500 -0.166 0.000 2.310 68 R HA 0.380 4.720 4.340 0.000 0.000 0.199 68 R C 0.268 176.716 176.300 0.248 0.000 0.891 68 R CA 0.156 56.252 56.100 -0.007 0.000 1.060 68 R CB 0.385 30.661 30.300 -0.040 0.000 1.188 68 R HN 0.249 nan 8.270 nan 0.000 0.607 69 F N 1.113 120.930 119.950 -0.221 0.000 2.432 69 F HA 0.443 4.970 4.527 0.000 0.000 0.329 69 F C 0.275 175.932 175.800 -0.239 0.000 1.076 69 F CA -1.166 56.726 58.000 -0.180 0.000 1.018 69 F CB 1.765 40.715 39.000 -0.083 0.000 1.201 69 F HN -0.300 nan 8.300 nan 0.000 0.489 70 T N 3.678 118.311 114.554 0.132 0.000 3.031 70 T HA 0.405 4.756 4.350 0.000 0.000 0.305 70 T C -0.441 174.415 174.700 0.260 0.000 0.985 70 T CA -0.374 61.841 62.100 0.192 0.000 1.008 70 T CB 1.337 70.250 68.868 0.075 0.000 1.005 70 T HN 0.476 nan 8.240 nan 0.000 0.444 71 I N 3.645 124.471 120.570 0.426 0.000 2.532 71 I HA 0.666 4.836 4.170 0.000 0.000 0.292 71 I C 0.074 176.350 176.117 0.265 0.000 1.014 71 I CA 0.306 61.785 61.300 0.299 0.000 1.340 71 I CB 0.717 38.879 38.000 0.270 0.000 1.422 71 I HN 0.838 nan 8.210 nan 0.000 0.528 72 S N 6.570 122.444 115.700 0.291 0.000 2.611 72 S HA 0.685 5.155 4.470 0.000 0.000 0.268 72 S C -1.077 173.727 174.600 0.341 0.000 1.156 72 S CA -1.106 57.258 58.200 0.273 0.000 0.817 72 S CB 1.978 65.312 63.200 0.224 0.000 1.122 72 S HN 0.907 nan 8.310 nan 0.000 0.466 73 R N 0.033 120.706 120.500 0.287 0.000 2.707 73 R HA 0.633 4.973 4.340 0.000 0.000 0.272 73 R C -2.239 174.199 176.300 0.231 0.000 1.011 73 R CA -0.709 55.532 56.100 0.235 0.000 0.893 73 R CB 1.572 31.952 30.300 0.133 0.000 1.233 73 R HN 0.600 nan 8.270 nan 0.000 0.464 74 D N 1.420 121.938 120.400 0.196 0.000 2.454 74 D HA 0.129 4.769 4.640 0.000 0.000 0.225 74 D C -0.258 176.081 176.300 0.065 0.000 1.081 74 D CA -0.311 53.787 54.000 0.163 0.000 0.864 74 D CB 1.421 42.363 40.800 0.236 0.000 1.040 74 D HN 0.489 nan 8.370 nan 0.000 0.517 75 D N 2.848 123.281 120.400 0.056 0.000 2.116 75 D HA -0.177 4.463 4.640 0.000 0.000 0.193 75 D C 1.873 178.176 176.300 0.004 0.000 0.998 75 D CA 1.552 55.567 54.000 0.026 0.000 0.836 75 D CB -0.034 40.785 40.800 0.032 0.000 0.951 75 D HN 0.561 nan 8.370 nan 0.000 0.449 76 A N 0.702 123.532 122.820 0.016 0.000 1.877 76 A HA -0.157 4.163 4.320 0.000 0.000 0.216 76 A C 2.054 179.634 177.584 -0.007 0.000 1.186 76 A CA 1.301 53.342 52.037 0.006 0.000 0.620 76 A CB -0.408 18.602 19.000 0.017 0.000 0.822 76 A HN 0.144 nan 8.150 nan 0.000 0.443 77 R N -0.674 119.829 120.500 0.004 0.000 2.313 77 R HA 0.078 4.418 4.340 0.000 0.000 0.199 77 R C 0.022 176.287 176.300 -0.058 0.000 0.958 77 R CA 0.324 56.417 56.100 -0.011 0.000 1.047 77 R CB -0.405 29.910 30.300 0.024 0.000 0.955 77 R HN 0.645 nan 8.270 nan 0.000 0.481 78 N N 1.393 120.048 118.700 -0.075 0.000 2.705 78 N HA -0.150 4.590 4.740 0.000 0.000 0.255 78 N C -1.288 174.124 175.510 -0.164 0.000 1.008 78 N CA 0.722 53.689 53.050 -0.139 0.000 0.742 78 N CB -0.238 38.133 38.487 -0.193 0.000 0.906 78 N HN 0.130 nan 8.380 nan 0.000 0.541 79 T N 0.035 114.495 114.554 -0.156 0.000 2.893 79 T HA 0.533 4.883 4.350 0.000 0.000 0.293 79 T C -0.139 174.357 174.700 -0.340 0.000 1.027 79 T CA -0.507 61.434 62.100 -0.266 0.000 0.988 79 T CB 2.749 71.414 68.868 -0.338 0.000 1.043 79 T HN -0.017 nan 8.240 nan 0.000 0.461 80 V N 2.965 122.691 119.914 -0.313 0.000 2.628 80 V HA 0.612 4.732 4.120 0.000 0.000 0.306 80 V C -1.327 174.713 176.094 -0.090 0.000 1.045 80 V CA -0.864 61.362 62.300 -0.124 0.000 0.905 80 V CB 1.402 33.249 31.823 0.040 0.000 0.997 80 V HN 0.815 nan 8.190 nan 0.000 0.436 81 Y N 3.362 123.872 120.300 0.349 0.000 2.562 81 Y HA 0.772 5.322 4.550 0.000 0.000 0.343 81 Y C -0.420 175.553 175.900 0.121 0.000 1.025 81 Y CA -1.118 57.123 58.100 0.236 0.000 1.082 81 Y CB 1.944 40.458 38.460 0.091 0.000 1.264 81 Y HN 0.473 nan 8.280 nan 0.000 0.478 82 L N 2.643 123.794 121.223 -0.120 0.000 2.427 82 L HA 0.468 4.808 4.340 0.000 0.000 0.264 82 L C -0.969 175.659 176.870 -0.404 0.000 0.989 82 L CA -0.646 53.902 54.840 -0.487 0.000 0.865 82 L CB 1.268 42.513 42.059 -1.355 0.000 1.209 82 L HN 0.653 nan 8.230 nan 0.000 0.430 83 Q N 4.397 124.059 119.800 -0.230 0.000 2.304 83 Q HA 0.572 4.913 4.340 0.000 0.000 0.260 83 Q C -1.257 174.520 176.000 -0.372 0.000 0.965 83 Q CA 0.618 56.278 55.803 -0.239 0.000 0.898 83 Q CB 0.979 29.645 28.738 -0.120 0.000 1.196 83 Q HN 0.677 nan 8.270 nan 0.000 0.402 84 M N 3.952 123.294 119.600 -0.431 0.000 2.253 84 M HA 0.506 4.987 4.480 0.000 0.000 0.314 84 M C -0.876 175.323 176.300 -0.168 0.000 1.019 84 M CA -0.716 54.287 55.300 -0.495 0.000 0.932 84 M CB 1.877 33.973 32.600 -0.840 0.000 1.606 84 M HN 0.584 nan 8.290 nan 0.000 0.430 85 N N 0.287 118.990 118.700 0.006 0.000 2.380 85 N HA 0.429 5.169 4.740 0.000 0.000 0.290 85 N C -0.528 175.019 175.510 0.062 0.000 1.236 85 N CA -0.411 52.645 53.050 0.011 0.000 0.780 85 N CB 2.002 40.486 38.487 -0.004 0.000 1.438 85 N HN 0.717 nan 8.380 nan 0.000 0.491 86 S N -0.124 115.591 115.700 0.025 0.000 3.614 86 S HA -0.170 4.300 4.470 0.000 0.000 0.360 86 S C 0.211 174.843 174.600 0.053 0.000 1.023 86 S CA 0.144 58.360 58.200 0.026 0.000 1.114 86 S CB -1.624 61.584 63.200 0.014 0.000 0.907 86 S HN 0.396 nan 8.310 nan 0.000 0.470 87 L N 0.826 122.083 121.223 0.056 0.000 2.499 87 L HA 0.111 4.451 4.340 0.000 0.000 0.273 87 L C 0.867 177.770 176.870 0.056 0.000 1.195 87 L CA 0.743 55.631 54.840 0.081 0.000 0.882 87 L CB 0.297 42.378 42.059 0.036 0.000 1.133 87 L HN 0.252 nan 8.230 nan 0.000 0.483 88 K N 4.178 124.620 120.400 0.069 0.000 2.238 88 K HA 0.356 4.677 4.320 0.000 0.000 0.239 88 K C -1.800 174.832 176.600 0.054 0.000 0.987 88 K CA -1.672 54.642 56.287 0.044 0.000 0.857 88 K CB 1.174 33.692 32.500 0.029 0.000 1.154 88 K HN 0.155 nan 8.250 nan 0.000 0.439 89 P HA -0.213 nan 4.420 nan 0.000 0.218 89 P C 0.558 177.891 177.300 0.055 0.000 1.148 89 P CA 1.188 64.313 63.100 0.042 0.000 0.822 89 P CB 0.181 31.898 31.700 0.029 0.000 0.784 90 E N -0.812 119.418 120.200 0.050 0.000 2.511 90 E HA -0.115 4.235 4.350 0.000 0.000 0.196 90 E C 0.342 176.994 176.600 0.087 0.000 1.066 90 E CA 0.787 57.219 56.400 0.053 0.000 0.871 90 E CB -0.743 28.976 29.700 0.032 0.000 0.863 90 E HN 0.286 nan 8.360 nan 0.000 0.520 91 D N 1.532 122.009 120.400 0.129 0.000 2.340 91 D HA 0.005 4.645 4.640 0.000 0.000 0.220 91 D C -0.040 176.423 176.300 0.272 0.000 1.039 91 D CA 0.342 54.486 54.000 0.239 0.000 0.866 91 D CB 0.056 41.042 40.800 0.310 0.000 0.913 91 D HN 0.037 nan 8.370 nan 0.000 0.523 92 T N 1.374 116.029 114.554 0.169 0.000 2.902 92 T HA 0.441 4.791 4.350 0.000 0.000 0.301 92 T C 0.297 175.090 174.700 0.154 0.000 1.012 92 T CA 0.123 62.317 62.100 0.157 0.000 1.151 92 T CB 0.915 69.838 68.868 0.092 0.000 0.946 92 T HN 0.202 nan 8.240 nan 0.000 0.542 93 A N 2.757 125.693 122.820 0.194 0.000 2.441 93 A HA 0.523 4.843 4.320 0.000 0.000 0.295 93 A C -1.187 176.486 177.584 0.149 0.000 0.992 93 A CA -0.881 51.215 52.037 0.098 0.000 0.603 93 A CB 0.503 19.457 19.000 -0.076 0.000 1.385 93 A HN 0.585 nan 8.150 nan 0.000 0.470 94 V N 0.999 120.947 119.914 0.057 0.000 2.465 94 V HA 0.448 4.568 4.120 0.000 0.000 0.279 94 V C -0.961 175.101 176.094 -0.053 0.000 1.045 94 V CA -0.002 62.299 62.300 0.002 0.000 0.938 94 V CB 0.666 32.414 31.823 -0.124 0.000 0.986 94 V HN 0.643 nan 8.190 nan 0.000 0.467 95 Y N 4.327 124.579 120.300 -0.079 0.000 2.328 95 Y HA 0.580 5.130 4.550 0.000 0.000 0.337 95 Y C -0.242 175.729 175.900 0.117 0.000 1.008 95 Y CA -0.638 57.556 58.100 0.156 0.000 1.129 95 Y CB 1.106 39.690 38.460 0.206 0.000 1.185 95 Y HN 0.529 nan 8.280 nan 0.000 0.476 96 Y N 1.393 122.005 120.300 0.520 0.000 2.446 96 Y HA 0.521 5.072 4.550 0.000 0.000 0.338 96 Y C 0.081 176.199 175.900 0.363 0.000 1.055 96 Y CA -0.910 57.451 58.100 0.435 0.000 1.101 96 Y CB 1.472 40.178 38.460 0.411 0.000 1.221 96 Y HN 0.597 nan 8.280 nan 0.000 0.460 97 C N 2.706 122.089 119.300 0.138 0.000 2.358 97 C HA 0.694 5.154 4.460 0.000 0.000 0.354 97 C C -0.482 174.487 174.990 -0.036 0.000 1.183 97 C CA -0.454 58.354 59.018 -0.349 0.000 2.150 97 C CB 0.396 27.649 27.740 -0.812 0.000 2.361 97 C HN 1.034 nan 8.230 nan 0.000 0.535 98 N N 1.802 120.408 118.700 -0.156 0.000 2.406 98 N HA 0.670 5.410 4.740 0.000 0.000 0.283 98 N C -1.784 173.583 175.510 -0.238 0.000 1.074 98 N CA -0.423 52.446 53.050 -0.302 0.000 0.916 98 N CB 1.958 40.200 38.487 -0.409 0.000 1.639 98 N HN 0.660 nan 8.380 nan 0.000 0.485 99 V N 2.503 122.239 119.914 -0.297 0.000 3.147 99 V HA 0.600 4.720 4.120 0.000 0.000 0.306 99 V C -1.545 174.379 176.094 -0.284 0.000 1.209 99 V CA -0.788 61.351 62.300 -0.269 0.000 1.023 99 V CB 2.271 33.870 31.823 -0.374 0.000 1.059 99 V HN 0.883 nan 8.190 nan 0.000 0.435 100 N N 2.484 121.036 118.700 -0.245 0.000 2.626 100 N HA 0.569 5.309 4.740 0.000 0.000 0.249 100 N C -1.398 173.979 175.510 -0.221 0.000 1.021 100 N CA -0.292 52.652 53.050 -0.176 0.000 0.886 100 N CB 1.665 40.086 38.487 -0.111 0.000 1.149 100 N HN 0.663 nan 8.380 nan 0.000 0.517 101 V N 3.290 123.022 119.914 -0.303 0.000 2.304 101 V HA 0.794 4.914 4.120 0.000 0.000 0.278 101 V C 0.974 177.032 176.094 -0.059 0.000 1.018 101 V CA 0.669 62.752 62.300 -0.362 0.000 0.814 101 V CB 0.133 31.378 31.823 -0.962 0.000 1.021 101 V HN 0.853 nan 8.190 nan 0.000 0.440 102 G N 6.034 114.797 108.800 -0.063 0.000 5.306 102 G HA2 -0.305 3.655 3.960 0.000 0.000 0.318 102 G HA3 -0.305 3.655 3.960 0.000 0.000 0.318 102 G C -0.105 174.595 174.900 -0.333 0.000 1.413 102 G CA 0.894 45.899 45.100 -0.159 0.000 0.981 102 G HN 0.882 nan 8.290 nan 0.000 0.788 103 F N 1.383 121.318 119.950 -0.025 0.000 2.535 103 F HA 0.688 5.215 4.527 0.000 0.000 0.367 103 F C 0.701 176.351 175.800 -0.250 0.000 1.096 103 F CA -0.245 57.656 58.000 -0.165 0.000 1.088 103 F CB 1.089 39.924 39.000 -0.274 0.000 1.387 103 F HN 0.366 nan 8.300 nan 0.000 0.494 104 E N 0.176 120.305 120.200 -0.120 0.000 2.283 104 E HA 0.257 4.607 4.350 0.000 0.000 0.278 104 E C -1.884 174.405 176.600 -0.518 0.000 1.027 104 E CA -0.217 56.016 56.400 -0.279 0.000 0.843 104 E CB 0.667 30.211 29.700 -0.260 0.000 1.062 104 E HN 0.446 nan 8.360 nan 0.000 0.401 105 Y N 2.568 122.647 120.300 -0.368 0.000 2.446 105 Y HA 0.411 4.961 4.550 0.000 0.000 0.345 105 Y C -0.866 174.786 175.900 -0.412 0.000 0.984 105 Y CA -0.685 57.251 58.100 -0.274 0.000 1.058 105 Y CB 1.292 39.639 38.460 -0.188 0.000 1.220 105 Y HN 0.505 nan 8.280 nan 0.000 0.455 106 W N 0.689 122.040 121.300 0.085 0.000 2.761 106 W HA 0.678 5.338 4.660 0.000 0.000 0.340 106 W C 0.344 176.934 176.519 0.118 0.000 1.072 106 W CA -1.020 56.360 57.345 0.059 0.000 1.215 106 W CB 1.548 30.989 29.460 -0.031 0.000 1.420 106 W HN 0.704 nan 8.180 nan 0.000 0.519 107 G N 1.012 110.058 108.800 0.410 0.000 2.621 107 G HA2 0.212 4.172 3.960 0.000 0.000 0.271 107 G HA3 0.212 4.172 3.960 0.000 0.000 0.271 107 G C 0.557 175.676 174.900 0.365 0.000 1.236 107 G CA -0.351 44.927 45.100 0.296 0.000 0.958 107 G HN 0.510 nan 8.290 nan 0.000 0.512 108 Q N -0.418 119.522 119.800 0.234 0.000 2.425 108 Q HA 0.287 4.627 4.340 0.000 0.000 0.204 108 Q C 0.813 176.890 176.000 0.129 0.000 0.933 108 Q CA 0.842 56.770 55.803 0.208 0.000 0.939 108 Q CB -0.246 28.566 28.738 0.123 0.000 1.044 108 Q HN 1.835 nan 8.270 nan 0.000 0.513 109 G N 0.095 108.906 108.800 0.018 0.000 2.662 109 G HA2 -0.100 3.860 3.960 0.000 0.000 0.686 109 G HA3 -0.100 3.860 3.960 0.000 0.000 0.686 109 G C -1.196 173.631 174.900 -0.121 0.000 1.271 109 G CA -0.252 44.642 45.100 -0.342 0.000 0.816 109 G HN 0.388 nan 8.290 nan 0.000 0.608 110 T N -0.459 114.044 114.554 -0.086 0.000 2.952 110 T HA 0.592 4.942 4.350 0.000 0.000 0.305 110 T C -0.307 174.412 174.700 0.030 0.000 1.064 110 T CA -0.107 61.998 62.100 0.007 0.000 1.008 110 T CB 1.750 70.659 68.868 0.067 0.000 1.078 110 T HN 1.043 nan 8.240 nan 0.000 0.459 111 Q N 2.994 122.807 119.800 0.021 0.000 2.267 111 Q HA 0.634 4.974 4.340 0.000 0.000 0.255 111 Q C -1.413 174.613 176.000 0.044 0.000 0.923 111 Q CA -0.322 55.510 55.803 0.048 0.000 0.925 111 Q CB 1.077 29.832 28.738 0.028 0.000 1.195 111 Q HN 0.497 nan 8.270 nan 0.000 0.417 112 V N 4.238 124.210 119.914 0.097 0.000 2.444 112 V HA 0.516 4.637 4.120 0.000 0.000 0.294 112 V C -0.744 175.395 176.094 0.074 0.000 1.022 112 V CA -0.642 61.677 62.300 0.032 0.000 0.850 112 V CB 2.038 33.817 31.823 -0.073 0.000 0.992 112 V HN 0.917 nan 8.190 nan 0.000 0.426 113 T N 4.301 118.874 114.554 0.032 0.000 2.809 113 T HA 0.524 4.875 4.350 0.000 0.000 0.284 113 T C -0.476 174.238 174.700 0.024 0.000 0.992 113 T CA -0.426 61.697 62.100 0.038 0.000 0.957 113 T CB 1.639 70.522 68.868 0.027 0.000 0.942 113 T HN 0.290 nan 8.240 nan 0.000 0.439 114 V N 4.168 124.104 119.914 0.037 0.000 2.293 114 V HA 0.731 4.851 4.120 0.000 0.000 0.275 114 V C -0.064 176.044 176.094 0.023 0.000 1.021 114 V CA -0.480 61.836 62.300 0.026 0.000 0.815 114 V CB 0.508 32.355 31.823 0.040 0.000 1.025 114 V HN 1.078 nan 8.190 nan 0.000 0.448 115 S N 2.663 118.371 115.700 0.014 0.000 2.567 115 S HA 0.482 4.952 4.470 0.000 0.000 0.270 115 S C -0.530 174.074 174.600 0.006 0.000 1.152 115 S CA -0.775 57.432 58.200 0.012 0.000 0.835 115 S CB 1.859 65.067 63.200 0.014 0.000 1.115 115 S HN 0.537 nan 8.310 nan 0.000 0.459 116 S N 2.529 118.233 115.700 0.006 0.000 2.457 116 S HA 0.275 4.745 4.470 0.000 0.000 0.294 116 S C 0.333 174.934 174.600 0.002 0.000 1.201 116 S CA -0.619 57.583 58.200 0.003 0.000 1.112 116 S CB -0.577 62.625 63.200 0.002 0.000 1.018 116 S HN 0.785 nan 8.310 nan 0.000 0.511 117 K N 0.000 120.400 120.400 0.000 0.000 2.780 117 K HA 0.000 4.320 4.320 0.000 0.000 0.191 117 K CA 0.000 56.287 56.287 0.000 0.000 0.838 117 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 117 K HN 0.000 nan 8.250 nan 0.000 0.543