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_E DATA FIRST_RESID 2 DATA SEQUENCE QVQLVESGGA LVQPGGSLRL SCAASGFPVN RYSMRWYRQA PGKEREWVAG DATA SEQUENCE MSSAGDRSSY EDSVKGRFTI SRDDARNTVY LQMNSLKPED TAVYYCNVNV DATA SEQUENCE GFEYWGQGTQ VTVSS 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 55.788 55.803 -0.025 0.000 1.022 2 Q CB 0.000 28.738 28.738 0.001 0.000 1.108 3 V N 3.256 123.055 119.914 -0.191 0.000 2.655 3 V HA 0.473 4.593 4.120 0.000 0.000 0.300 3 V C -0.771 175.171 176.094 -0.253 0.000 1.044 3 V CA 0.725 62.851 62.300 -0.289 0.000 1.095 3 V CB 1.417 32.833 31.823 -0.678 0.000 0.952 3 V HN 0.865 nan 8.190 nan 0.000 0.485 4 Q N 4.571 124.326 119.800 -0.076 0.000 2.320 4 Q HA 0.573 4.914 4.340 0.000 0.000 0.272 4 Q C -2.112 173.915 176.000 0.045 0.000 1.023 4 Q CA -0.766 55.037 55.803 0.001 0.000 0.855 4 Q CB 2.170 30.912 28.738 0.007 0.000 1.367 4 Q HN 0.920 nan 8.270 nan 0.000 0.406 5 L N 2.882 124.150 121.223 0.075 0.000 2.365 5 L HA 0.726 5.067 4.340 0.000 0.000 0.273 5 L C -1.000 175.910 176.870 0.067 0.000 1.000 5 L CA -1.070 53.810 54.840 0.065 0.000 0.819 5 L CB 2.247 44.354 42.059 0.080 0.000 1.284 5 L HN 0.379 nan 8.230 nan 0.000 0.418 6 V N 1.915 121.851 119.914 0.038 0.000 2.398 6 V HA 0.260 4.380 4.120 0.000 0.000 0.282 6 V C -0.453 175.676 176.094 0.058 0.000 1.014 6 V CA -0.757 61.573 62.300 0.050 0.000 0.838 6 V CB 1.492 33.336 31.823 0.034 0.000 1.018 6 V HN 0.688 nan 8.190 nan 0.000 0.432 7 E N 2.553 122.808 120.200 0.091 0.000 2.373 7 E HA 0.718 5.068 4.350 0.000 0.000 0.263 7 E C 0.074 176.746 176.600 0.120 0.000 1.073 7 E CA -0.105 56.387 56.400 0.154 0.000 0.894 7 E CB 1.185 31.024 29.700 0.231 0.000 1.008 7 E HN 0.829 nan 8.360 nan 0.000 0.420 8 S N -0.420 115.360 115.700 0.134 0.000 2.588 8 S HA 0.749 5.219 4.470 0.000 0.000 0.269 8 S C 0.453 175.090 174.600 0.061 0.000 1.157 8 S CA -0.579 57.667 58.200 0.077 0.000 0.824 8 S CB 1.706 64.940 63.200 0.057 0.000 1.126 8 S HN 0.903 nan 8.310 nan 0.000 0.464 9 G N -0.361 108.449 108.800 0.017 0.000 2.229 9 G HA2 0.110 4.070 3.960 0.000 0.000 0.189 9 G HA3 0.110 4.070 3.960 0.000 0.000 0.189 9 G C 0.527 175.387 174.900 -0.066 0.000 1.000 9 G CA -0.060 45.026 45.100 -0.022 0.000 0.663 9 G HN 1.455 nan 8.290 nan 0.000 0.493 10 G N 0.126 108.894 108.800 -0.053 0.000 2.544 10 G HA2 0.748 4.708 3.960 0.000 0.000 0.242 10 G HA3 0.748 4.708 3.960 0.000 0.000 0.242 10 G C 0.176 175.043 174.900 -0.054 0.000 1.247 10 G CA 1.132 46.189 45.100 -0.071 0.000 0.840 10 G HN 1.809 nan 8.290 nan 0.000 0.578 11 A N 0.384 123.169 122.820 -0.059 0.000 2.544 11 A HA 0.527 4.847 4.320 0.000 0.000 0.291 11 A C -1.304 176.258 177.584 -0.036 0.000 1.055 11 A CA -0.709 51.303 52.037 -0.042 0.000 0.651 11 A CB 0.856 19.827 19.000 -0.047 0.000 1.296 11 A HN 1.597 nan 8.150 nan 0.000 0.431 12 L N 1.401 122.610 121.223 -0.023 0.000 2.319 12 L HA 0.684 5.024 4.340 0.000 0.000 0.280 12 L C -0.002 176.854 176.870 -0.025 0.000 1.099 12 L CA 0.221 55.051 54.840 -0.017 0.000 0.828 12 L CB 1.084 43.138 42.059 -0.009 0.000 1.150 12 L HN 1.653 nan 8.230 nan 0.000 0.442 13 V N 3.546 123.446 119.914 -0.024 0.000 3.078 13 V HA 0.586 4.706 4.120 0.000 0.000 0.311 13 V C -0.683 175.401 176.094 -0.015 0.000 1.138 13 V CA -0.777 61.507 62.300 -0.027 0.000 1.007 13 V CB 2.063 33.859 31.823 -0.045 0.000 1.045 13 V HN 0.871 nan 8.190 nan 0.000 0.432 14 Q N 2.666 122.457 119.800 -0.014 0.000 2.260 14 Q HA 0.456 4.796 4.340 0.000 0.000 0.242 14 Q C -2.484 173.513 176.000 -0.004 0.000 0.932 14 Q CA -1.790 54.009 55.803 -0.007 0.000 0.891 14 Q CB 1.094 29.827 28.738 -0.008 0.000 1.222 14 Q HN 0.606 nan 8.270 nan 0.000 0.453 15 P HA -0.133 nan 4.420 nan 0.000 0.263 15 P C 0.528 177.828 177.300 0.001 0.000 1.175 15 P CA 1.373 64.477 63.100 0.006 0.000 0.761 15 P CB 0.260 31.964 31.700 0.007 0.000 0.794 16 G N 1.476 110.278 108.800 0.004 0.000 2.234 16 G HA2 -0.189 3.771 3.960 0.000 0.000 0.260 16 G HA3 -0.189 3.771 3.960 0.000 0.000 0.260 16 G C 0.688 175.584 174.900 -0.008 0.000 0.987 16 G CA -0.020 45.079 45.100 -0.001 0.000 0.625 16 G HN 0.902 nan 8.290 nan 0.000 0.532 17 G N -0.350 108.442 108.800 -0.013 0.000 2.653 17 G HA2 0.563 4.523 3.960 0.000 0.000 0.265 17 G HA3 0.563 4.523 3.960 0.000 0.000 0.265 17 G C 0.083 174.960 174.900 -0.038 0.000 1.237 17 G CA 0.831 45.916 45.100 -0.026 0.000 0.946 17 G HN 0.990 nan 8.290 nan 0.000 0.522 18 S N -1.304 114.363 115.700 -0.056 0.000 2.566 18 S HA 0.729 5.199 4.470 0.000 0.000 0.298 18 S C -1.142 173.391 174.600 -0.112 0.000 1.083 18 S CA -0.445 57.706 58.200 -0.082 0.000 0.978 18 S CB 1.869 65.025 63.200 -0.072 0.000 1.073 18 S HN 0.644 nan 8.310 nan 0.000 0.491 19 L N 1.455 122.579 121.223 -0.165 0.000 2.556 19 L HA 0.589 4.930 4.340 0.000 0.000 0.257 19 L C -1.528 175.193 176.870 -0.247 0.000 0.955 19 L CA -0.284 54.441 54.840 -0.192 0.000 0.850 19 L CB 1.895 43.821 42.059 -0.222 0.000 1.398 19 L HN 0.655 nan 8.230 nan 0.000 0.412 20 R N 4.575 124.952 120.500 -0.204 0.000 2.467 20 R HA 0.534 4.874 4.340 0.000 0.000 0.299 20 R C -1.530 174.674 176.300 -0.159 0.000 1.120 20 R CA -0.541 55.443 56.100 -0.194 0.000 0.940 20 R CB 0.704 30.931 30.300 -0.121 0.000 1.161 20 R HN 0.750 nan 8.270 nan 0.000 0.506 21 L N 2.161 123.216 121.223 -0.280 0.000 2.453 21 L HA 0.388 4.728 4.340 0.000 0.000 0.261 21 L C 0.734 177.618 176.870 0.024 0.000 1.179 21 L CA -0.221 54.490 54.840 -0.216 0.000 0.813 21 L CB 1.208 42.942 42.059 -0.542 0.000 1.110 21 L HN 0.654 nan 8.230 nan 0.000 0.466 22 S N 0.291 116.103 115.700 0.186 0.000 2.588 22 S HA 0.597 5.067 4.470 0.000 0.000 0.275 22 S C -1.143 173.621 174.600 0.273 0.000 1.130 22 S CA -0.879 57.460 58.200 0.231 0.000 0.855 22 S CB 1.942 65.229 63.200 0.144 0.000 1.116 22 S HN 0.783 nan 8.310 nan 0.000 0.472 23 C N 2.136 121.508 119.300 0.120 0.000 2.551 23 C HA 0.850 5.310 4.460 0.000 0.000 0.332 23 C C -0.008 174.937 174.990 -0.075 0.000 1.139 23 C CA 0.129 59.165 59.018 0.030 0.000 1.328 23 C CB 0.038 27.720 27.740 -0.096 0.000 1.903 23 C HN 1.349 nan 8.230 nan 0.000 0.459 24 A N 4.613 127.401 122.820 -0.053 0.000 2.260 24 A HA 0.788 5.108 4.320 0.000 0.000 0.308 24 A C 0.228 177.756 177.584 -0.094 0.000 1.254 24 A CA 0.167 52.155 52.037 -0.082 0.000 0.874 24 A CB 0.464 19.434 19.000 -0.051 0.000 1.153 24 A HN 1.886 nan 8.150 nan 0.000 0.527 25 A N 2.725 125.446 122.820 -0.165 0.000 2.312 25 A HA 0.793 5.113 4.320 0.000 0.000 0.326 25 A C 0.269 177.674 177.584 -0.298 0.000 1.172 25 A CA -0.056 51.836 52.037 -0.242 0.000 0.821 25 A CB 0.654 19.386 19.000 -0.447 0.000 1.166 25 A HN 1.651 nan 8.150 nan 0.000 0.493 26 S N 0.279 115.839 115.700 -0.234 0.000 2.549 26 S HA 0.795 5.265 4.470 0.000 0.000 0.280 26 S C 0.452 174.974 174.600 -0.130 0.000 1.109 26 S CA -0.095 57.986 58.200 -0.197 0.000 0.905 26 S CB 1.548 64.689 63.200 -0.098 0.000 1.081 26 S HN 2.518 nan 8.310 nan 0.000 0.477 27 G N 0.337 109.076 108.800 -0.102 0.000 2.218 27 G HA2 -0.049 3.911 3.960 0.000 0.000 0.216 27 G HA3 -0.049 3.911 3.960 0.000 0.000 0.216 27 G C -0.258 174.721 174.900 0.132 0.000 0.994 27 G CA 0.224 45.334 45.100 0.016 0.000 0.637 27 G HN 1.878 nan 8.290 nan 0.000 0.505 28 F N -1.433 118.448 119.950 -0.115 0.000 2.741 28 F HA 0.764 5.291 4.527 0.000 0.000 0.311 28 F C -3.045 172.752 175.800 -0.004 0.000 1.149 28 F CA -2.785 55.174 58.000 -0.069 0.000 0.930 28 F CB 0.512 39.385 39.000 -0.212 0.000 1.312 28 F HN -0.019 nan 8.300 nan 0.000 0.450 29 P HA 0.213 nan 4.420 nan 0.000 0.282 29 P C 0.437 177.812 177.300 0.125 0.000 1.262 29 P CA -0.206 62.911 63.100 0.028 0.000 0.773 29 P CB 1.796 33.565 31.700 0.115 0.000 0.879 30 V N 2.541 122.394 119.914 -0.102 0.000 3.241 30 V HA -0.136 3.984 4.120 0.000 0.000 0.269 30 V C 1.226 177.409 176.094 0.148 0.000 1.151 30 V CA 1.568 63.884 62.300 0.027 0.000 1.158 30 V CB -1.077 30.678 31.823 -0.113 0.000 0.764 30 V HN 0.631 nan 8.190 nan 0.000 0.508 31 N N -0.624 118.145 118.700 0.114 0.000 2.321 31 N HA 0.101 4.841 4.740 0.000 0.000 0.242 31 N C 1.027 176.577 175.510 0.067 0.000 1.141 31 N CA -0.140 52.962 53.050 0.086 0.000 0.864 31 N CB 0.237 38.753 38.487 0.048 0.000 1.100 31 N HN 0.207 nan 8.380 nan 0.000 0.510 32 R N -0.622 119.945 120.500 0.112 0.000 2.541 32 R HA 0.249 4.589 4.340 0.000 0.000 0.332 32 R C -0.903 175.166 176.300 -0.384 0.000 0.951 32 R CA -0.044 55.994 56.100 -0.104 0.000 1.136 32 R CB 0.317 30.556 30.300 -0.102 0.000 1.449 32 R HN 0.196 nan 8.270 nan 0.000 0.531 33 Y N 0.035 120.387 120.300 0.087 0.000 2.524 33 Y HA 0.243 4.793 4.550 0.000 0.000 0.347 33 Y C 0.241 176.167 175.900 0.043 0.000 1.005 33 Y CA -1.098 57.026 58.100 0.040 0.000 1.025 33 Y CB 1.709 40.171 38.460 0.003 0.000 1.275 33 Y HN -0.124 nan 8.280 nan 0.000 0.460 34 S N 3.530 119.319 115.700 0.150 0.000 2.531 34 S HA 0.459 4.929 4.470 0.000 0.000 0.279 34 S C -0.354 174.310 174.600 0.106 0.000 1.305 34 S CA -0.619 57.642 58.200 0.102 0.000 1.058 34 S CB 0.214 63.445 63.200 0.051 0.000 0.899 34 S HN 0.465 nan 8.310 nan 0.000 0.493 35 M N 2.856 122.520 119.600 0.106 0.000 2.436 35 M HA 0.531 5.011 4.480 0.000 0.000 0.331 35 M C 0.026 176.377 176.300 0.084 0.000 1.135 35 M CA -0.230 55.110 55.300 0.068 0.000 0.987 35 M CB 1.687 34.324 32.600 0.062 0.000 1.687 35 M HN 0.755 nan 8.290 nan 0.000 0.445 36 R N 0.596 121.128 120.500 0.053 0.000 2.795 36 R HA 0.616 4.956 4.340 0.000 0.000 0.275 36 R C -1.837 174.532 176.300 0.115 0.000 0.981 36 R CA -0.514 55.704 56.100 0.196 0.000 0.917 36 R CB 2.449 32.939 30.300 0.316 0.000 1.202 36 R HN 0.635 nan 8.270 nan 0.000 0.469 37 W N 1.386 122.823 121.300 0.227 0.000 2.529 37 W HA 0.448 5.108 4.660 0.000 0.000 0.321 37 W C -0.678 175.958 176.519 0.194 0.000 1.047 37 W CA -0.200 57.309 57.345 0.274 0.000 1.216 37 W CB 1.042 30.633 29.460 0.218 0.000 1.357 37 W HN 0.414 nan 8.180 nan 0.000 0.489 38 Y N 1.393 122.039 120.300 0.577 0.000 2.650 38 Y HA 0.708 5.258 4.550 0.000 0.000 0.331 38 Y C 0.054 176.123 175.900 0.281 0.000 1.082 38 Y CA -1.430 56.928 58.100 0.430 0.000 1.171 38 Y CB 2.028 40.809 38.460 0.536 0.000 1.326 38 Y HN 0.328 nan 8.280 nan 0.000 0.513 39 R N 0.420 121.065 120.500 0.241 0.000 2.626 39 R HA 0.529 4.869 4.340 0.000 0.000 0.274 39 R C -1.931 174.393 176.300 0.040 0.000 1.031 39 R CA -1.093 54.940 56.100 -0.112 0.000 0.898 39 R CB 1.757 31.593 30.300 -0.773 0.000 1.222 39 R HN 0.596 nan 8.270 nan 0.000 0.455 40 Q N 2.427 122.276 119.800 0.082 0.000 2.309 40 Q HA 0.623 4.963 4.340 0.000 0.000 0.270 40 Q C -0.900 175.130 176.000 0.051 0.000 1.023 40 Q CA -0.634 55.217 55.803 0.079 0.000 0.758 40 Q CB 1.985 30.786 28.738 0.105 0.000 1.247 40 Q HN 0.866 nan 8.270 nan 0.000 0.455 41 A N 4.537 127.374 122.820 0.029 0.000 2.292 41 A HA 0.571 4.891 4.320 0.000 0.000 0.265 41 A C -2.284 175.321 177.584 0.034 0.000 1.133 41 A CA -1.045 51.011 52.037 0.033 0.000 0.807 41 A CB -0.321 18.696 19.000 0.029 0.000 1.102 41 A HN 0.654 nan 8.150 nan 0.000 0.502 42 P HA 0.368 nan 4.420 nan 0.000 0.282 42 P C 0.368 177.679 177.300 0.018 0.000 1.262 42 P CA 1.135 64.250 63.100 0.026 0.000 0.773 42 P CB 0.717 32.432 31.700 0.025 0.000 0.879 43 G N 2.156 110.962 108.800 0.011 0.000 2.366 43 G HA2 -0.267 3.693 3.960 0.000 0.000 0.299 43 G HA3 -0.267 3.693 3.960 0.000 0.000 0.299 43 G C -0.153 174.751 174.900 0.007 0.000 1.020 43 G CA 0.165 45.269 45.100 0.005 0.000 1.026 43 G HN 0.593 nan 8.290 nan 0.000 0.512 44 K N -0.834 119.570 120.400 0.007 0.000 2.509 44 K HA 0.361 4.681 4.320 0.000 0.000 0.266 44 K C -0.060 176.543 176.600 0.005 0.000 0.987 44 K CA -0.982 55.312 56.287 0.011 0.000 0.868 44 K CB 1.870 34.382 32.500 0.020 0.000 1.421 44 K HN 0.257 nan 8.250 nan 0.000 0.444 45 E N 1.648 121.857 120.200 0.014 0.000 2.373 45 E HA 0.057 4.407 4.350 0.000 0.000 0.267 45 E C -0.326 176.290 176.600 0.028 0.000 1.032 45 E CA -0.117 56.290 56.400 0.011 0.000 0.889 45 E CB 0.975 30.693 29.700 0.029 0.000 0.984 45 E HN 0.202 nan 8.360 nan 0.000 0.425 46 R N 2.302 122.797 120.500 -0.008 0.000 2.583 46 R HA -0.082 4.259 4.340 0.000 0.000 0.274 46 R C -0.122 176.304 176.300 0.211 0.000 0.998 46 R CA 0.715 56.833 56.100 0.030 0.000 1.081 46 R CB 0.392 30.590 30.300 -0.170 0.000 0.940 46 R HN 0.530 nan 8.270 nan 0.000 0.413 47 E N 4.392 124.769 120.200 0.296 0.000 2.210 47 E HA 0.068 4.418 4.350 0.000 0.000 0.266 47 E C -1.492 175.312 176.600 0.340 0.000 0.883 47 E CA -0.934 55.641 56.400 0.291 0.000 0.761 47 E CB 0.738 30.521 29.700 0.139 0.000 1.156 47 E HN 0.552 nan 8.360 nan 0.000 0.412 48 W N 5.552 126.878 121.300 0.043 0.000 2.216 48 W HA 0.221 4.881 4.660 0.000 0.000 0.326 48 W C -0.516 175.928 176.519 -0.125 0.000 1.319 48 W CA -0.040 57.070 57.345 -0.392 0.000 1.213 48 W CB 1.014 30.234 29.460 -0.400 0.000 1.171 48 W HN 0.396 nan 8.180 nan 0.000 0.557 49 V N 4.596 123.876 119.914 -1.058 0.000 2.996 49 V HA 0.502 4.622 4.120 0.000 0.000 0.235 49 V C 0.651 176.128 176.094 -1.029 0.000 1.205 49 V CA 0.866 62.723 62.300 -0.738 0.000 1.225 49 V CB -0.285 31.494 31.823 -0.073 0.000 0.995 49 V HN 0.727 nan 8.190 nan 0.000 0.484 50 A N -1.286 121.007 122.820 -0.878 0.000 2.599 50 A HA 0.859 5.180 4.320 0.000 0.000 0.290 50 A C -0.525 177.137 177.584 0.130 0.000 1.101 50 A CA 0.085 51.863 52.037 -0.432 0.000 0.674 50 A CB 1.540 20.519 19.000 -0.035 0.000 1.277 50 A HN 0.733 nan 8.150 nan 0.000 0.419 51 G N -0.492 108.423 108.800 0.192 0.000 2.632 51 G HA2 0.713 4.673 3.960 0.000 0.000 0.292 51 G HA3 0.713 4.673 3.960 0.000 0.000 0.292 51 G C -0.944 174.026 174.900 0.117 0.000 1.465 51 G CA 0.049 45.319 45.100 0.282 0.000 0.824 51 G HN 1.862 nan 8.290 nan 0.000 0.509 52 M N 0.242 119.914 119.600 0.120 0.000 2.501 52 M HA 0.741 5.221 4.480 0.000 0.000 0.293 52 M C 0.094 176.439 176.300 0.076 0.000 1.192 52 M CA -0.775 54.574 55.300 0.082 0.000 0.886 52 M CB 2.342 34.999 32.600 0.095 0.000 1.710 52 M HN 0.807 nan 8.290 nan 0.000 0.457 53 S N 1.672 117.404 115.700 0.053 0.000 2.576 53 S HA 0.145 4.615 4.470 0.000 0.000 0.272 53 S C 1.096 175.721 174.600 0.042 0.000 1.352 53 S CA 0.002 58.224 58.200 0.036 0.000 1.021 53 S CB 0.768 63.981 63.200 0.021 0.000 0.887 53 S HN 1.001 nan 8.310 nan 0.000 0.542 54 S N 1.980 117.694 115.700 0.022 0.000 2.372 54 S HA -0.232 4.238 4.470 0.000 0.000 0.227 54 S C 1.906 176.514 174.600 0.013 0.000 1.044 54 S CA 1.119 59.325 58.200 0.010 0.000 1.050 54 S CB -1.401 61.764 63.200 -0.059 0.000 0.901 54 S HN 1.258 nan 8.310 nan 0.000 0.447 55 A N 0.752 123.575 122.820 0.006 0.000 2.167 55 A HA 0.490 4.810 4.320 0.000 0.000 0.214 55 A C 2.049 179.650 177.584 0.028 0.000 1.151 55 A CA 1.063 53.105 52.037 0.009 0.000 0.735 55 A CB -1.259 17.742 19.000 0.002 0.000 0.802 55 A HN 1.658 nan 8.150 nan 0.000 0.467 56 G N 0.417 109.242 108.800 0.041 0.000 2.199 56 G HA2 -0.365 3.596 3.960 0.000 0.000 0.254 56 G HA3 -0.365 3.596 3.960 0.000 0.000 0.254 56 G C 0.628 175.560 174.900 0.053 0.000 0.982 56 G CA 0.990 46.123 45.100 0.055 0.000 0.632 56 G HN 0.779 nan 8.290 nan 0.000 0.529 57 D N -0.106 120.318 120.400 0.041 0.000 2.347 57 D HA 0.110 4.751 4.640 0.000 0.000 0.215 57 D C 1.104 177.432 176.300 0.046 0.000 0.976 57 D CA 0.656 54.680 54.000 0.039 0.000 0.884 57 D CB 0.097 40.913 40.800 0.028 0.000 0.915 57 D HN 0.532 nan 8.370 nan 0.000 0.526 58 R N -0.685 119.843 120.500 0.047 0.000 2.621 58 R HA 0.586 4.926 4.340 0.000 0.000 0.284 58 R C -1.295 175.035 176.300 0.051 0.000 0.998 58 R CA -0.458 55.672 56.100 0.050 0.000 0.895 58 R CB 2.459 32.782 30.300 0.038 0.000 1.195 58 R HN -0.156 nan 8.270 nan 0.000 0.450 59 S N 0.622 116.354 115.700 0.055 0.000 2.526 59 S HA 0.658 5.129 4.470 0.000 0.000 0.293 59 S C -1.055 173.515 174.600 -0.050 0.000 1.092 59 S CA -0.737 57.456 58.200 -0.012 0.000 0.980 59 S CB 2.062 65.277 63.200 0.024 0.000 1.048 59 S HN 0.497 nan 8.310 nan 0.000 0.483 60 S N 1.422 117.018 115.700 -0.174 0.000 2.548 60 S HA 0.763 5.233 4.470 0.000 0.000 0.286 60 S C -1.682 172.773 174.600 -0.240 0.000 1.098 60 S CA -0.638 57.565 58.200 0.004 0.000 0.930 60 S CB 0.871 64.221 63.200 0.250 0.000 1.070 60 S HN 0.625 nan 8.310 nan 0.000 0.480 61 Y N 0.703 121.122 120.300 0.199 0.000 2.553 61 Y HA 0.402 4.952 4.550 0.000 0.000 0.347 61 Y C 0.266 176.096 175.900 -0.116 0.000 1.019 61 Y CA -1.349 56.682 58.100 -0.116 0.000 1.032 61 Y CB 1.158 39.569 38.460 -0.083 0.000 1.284 61 Y HN 0.742 nan 8.280 nan 0.000 0.466 62 E N 0.522 120.559 120.200 -0.272 0.000 2.373 62 E HA 0.097 4.447 4.350 0.000 0.000 0.263 62 E C -0.422 176.173 176.600 -0.008 0.000 1.073 62 E CA -0.439 55.939 56.400 -0.037 0.000 0.894 62 E CB 0.891 30.516 29.700 -0.126 0.000 1.008 62 E HN 0.578 nan 8.360 nan 0.000 0.420 63 D N 1.587 122.011 120.400 0.040 0.000 2.133 63 D HA -0.214 4.426 4.640 0.000 0.000 0.195 63 D C 1.959 178.223 176.300 -0.060 0.000 0.997 63 D CA 2.111 56.116 54.000 0.008 0.000 0.840 63 D CB -0.404 40.412 40.800 0.026 0.000 0.947 63 D HN 0.605 nan 8.370 nan 0.000 0.452 64 S N 0.073 115.724 115.700 -0.082 0.000 2.474 64 S HA -0.092 4.378 4.470 0.000 0.000 0.235 64 S C 1.882 176.335 174.600 -0.244 0.000 0.997 64 S CA 1.137 59.262 58.200 -0.125 0.000 0.949 64 S CB -0.150 62.994 63.200 -0.093 0.000 0.766 64 S HN 0.253 nan 8.310 nan 0.000 0.517 65 V N -2.711 116.999 119.914 -0.339 0.000 3.502 65 V HA 0.472 4.592 4.120 0.000 0.000 0.288 65 V C 0.386 176.194 176.094 -0.477 0.000 1.461 65 V CA -0.337 61.580 62.300 -0.640 0.000 1.029 65 V CB -0.726 30.398 31.823 -1.164 0.000 0.843 65 V HN 0.231 nan 8.190 nan 0.000 0.438 66 K N 2.226 122.462 120.400 -0.274 0.000 2.473 66 K HA 0.361 4.681 4.320 0.000 0.000 0.277 66 K C 1.277 177.726 176.600 -0.252 0.000 1.052 66 K CA 1.645 57.786 56.287 -0.243 0.000 1.114 66 K CB -0.222 32.230 32.500 -0.080 0.000 0.869 66 K HN 1.089 nan 8.250 nan 0.000 0.481 67 G N 3.973 112.586 108.800 -0.312 0.000 2.195 67 G HA2 -0.297 3.663 3.960 0.000 0.000 0.246 67 G HA3 -0.297 3.663 3.960 0.000 0.000 0.246 67 G C 0.860 175.666 174.900 -0.156 0.000 0.984 67 G CA 0.468 45.447 45.100 -0.200 0.000 0.633 67 G HN 0.653 nan 8.290 nan 0.000 0.525 68 R N -1.357 119.040 120.500 -0.171 0.000 2.310 68 R HA 0.379 4.719 4.340 0.000 0.000 0.199 68 R C 0.233 176.679 176.300 0.244 0.000 0.891 68 R CA 0.128 56.223 56.100 -0.009 0.000 1.060 68 R CB 0.415 30.692 30.300 -0.039 0.000 1.188 68 R HN 0.247 nan 8.270 nan 0.000 0.607 69 F N 1.103 120.917 119.950 -0.226 0.000 2.432 69 F HA 0.452 4.979 4.527 0.000 0.000 0.329 69 F C 0.261 175.920 175.800 -0.236 0.000 1.076 69 F CA -1.174 56.717 58.000 -0.181 0.000 1.018 69 F CB 1.817 40.767 39.000 -0.083 0.000 1.201 69 F HN -0.301 nan 8.300 nan 0.000 0.489 70 T N 3.745 118.379 114.554 0.133 0.000 2.949 70 T HA 0.418 4.768 4.350 0.000 0.000 0.300 70 T C -0.447 174.412 174.700 0.265 0.000 0.988 70 T CA -0.380 61.840 62.100 0.199 0.000 0.993 70 T CB 1.419 70.337 68.868 0.082 0.000 0.984 70 T HN 0.481 nan 8.240 nan 0.000 0.442 71 I N 3.532 124.359 120.570 0.428 0.000 2.612 71 I HA 0.689 4.859 4.170 0.000 0.000 0.295 71 I C 0.064 176.342 176.117 0.268 0.000 1.011 71 I CA 0.283 61.766 61.300 0.305 0.000 1.326 71 I CB 0.776 38.942 38.000 0.277 0.000 1.427 71 I HN 0.846 nan 8.210 nan 0.000 0.537 72 S N 6.411 122.288 115.700 0.295 0.000 2.611 72 S HA 0.672 5.142 4.470 0.000 0.000 0.268 72 S C -1.105 173.699 174.600 0.341 0.000 1.156 72 S CA -1.104 57.259 58.200 0.273 0.000 0.817 72 S CB 1.927 65.259 63.200 0.220 0.000 1.122 72 S HN 0.923 nan 8.310 nan 0.000 0.466 73 R N 0.051 120.725 120.500 0.290 0.000 2.680 73 R HA 0.626 4.966 4.340 0.000 0.000 0.269 73 R C -2.274 174.168 176.300 0.237 0.000 1.026 73 R CA -0.703 55.545 56.100 0.245 0.000 0.889 73 R CB 1.554 31.936 30.300 0.136 0.000 1.241 73 R HN 0.601 nan 8.270 nan 0.000 0.463 74 D N 1.443 121.970 120.400 0.211 0.000 2.460 74 D HA 0.132 4.772 4.640 0.000 0.000 0.232 74 D C -0.242 176.099 176.300 0.068 0.000 1.079 74 D CA -0.312 53.789 54.000 0.169 0.000 0.864 74 D CB 1.401 42.349 40.800 0.246 0.000 1.048 74 D HN 0.488 nan 8.370 nan 0.000 0.523 75 D N 2.815 123.248 120.400 0.055 0.000 2.116 75 D HA -0.184 4.456 4.640 0.000 0.000 0.193 75 D C 1.864 178.165 176.300 0.002 0.000 0.998 75 D CA 1.565 55.579 54.000 0.024 0.000 0.836 75 D CB -0.024 40.794 40.800 0.030 0.000 0.951 75 D HN 0.558 nan 8.370 nan 0.000 0.449 76 A N 0.654 123.483 122.820 0.015 0.000 1.902 76 A HA -0.147 4.173 4.320 0.000 0.000 0.217 76 A C 2.061 179.641 177.584 -0.006 0.000 1.181 76 A CA 1.255 53.295 52.037 0.005 0.000 0.623 76 A CB -0.384 18.626 19.000 0.016 0.000 0.818 76 A HN 0.134 nan 8.150 nan 0.000 0.443 77 R N -0.688 119.815 120.500 0.006 0.000 2.313 77 R HA 0.074 4.415 4.340 0.000 0.000 0.199 77 R C 0.014 176.281 176.300 -0.056 0.000 0.958 77 R CA 0.329 56.423 56.100 -0.009 0.000 1.047 77 R CB -0.396 29.921 30.300 0.028 0.000 0.955 77 R HN 0.651 nan 8.270 nan 0.000 0.481 78 N N 1.358 120.014 118.700 -0.073 0.000 2.705 78 N HA -0.149 4.591 4.740 0.000 0.000 0.255 78 N C -1.294 174.117 175.510 -0.164 0.000 1.008 78 N CA 0.704 53.670 53.050 -0.140 0.000 0.742 78 N CB -0.242 38.129 38.487 -0.193 0.000 0.906 78 N HN 0.124 nan 8.380 nan 0.000 0.541 79 T N 0.033 114.496 114.554 -0.152 0.000 2.893 79 T HA 0.527 4.877 4.350 0.000 0.000 0.293 79 T C -0.111 174.394 174.700 -0.325 0.000 1.027 79 T CA -0.513 61.431 62.100 -0.260 0.000 0.988 79 T CB 2.730 71.399 68.868 -0.332 0.000 1.043 79 T HN -0.014 nan 8.240 nan 0.000 0.461 80 V N 2.984 122.717 119.914 -0.302 0.000 2.581 80 V HA 0.598 4.718 4.120 0.000 0.000 0.303 80 V C -1.290 174.746 176.094 -0.096 0.000 1.041 80 V CA -0.868 61.358 62.300 -0.123 0.000 0.907 80 V CB 1.303 33.144 31.823 0.030 0.000 0.994 80 V HN 0.808 nan 8.190 nan 0.000 0.442 81 Y N 3.435 123.944 120.300 0.348 0.000 2.524 81 Y HA 0.769 5.319 4.550 0.000 0.000 0.344 81 Y C -0.387 175.599 175.900 0.143 0.000 1.012 81 Y CA -1.118 57.126 58.100 0.240 0.000 1.068 81 Y CB 1.940 40.458 38.460 0.096 0.000 1.249 81 Y HN 0.479 nan 8.280 nan 0.000 0.468 82 L N 2.720 123.886 121.223 -0.096 0.000 2.427 82 L HA 0.466 4.806 4.340 0.000 0.000 0.264 82 L C -0.967 175.670 176.870 -0.390 0.000 0.989 82 L CA -0.647 53.919 54.840 -0.457 0.000 0.865 82 L CB 1.261 42.528 42.059 -1.319 0.000 1.209 82 L HN 0.655 nan 8.230 nan 0.000 0.430 83 Q N 4.391 124.060 119.800 -0.218 0.000 2.304 83 Q HA 0.580 4.920 4.340 0.000 0.000 0.260 83 Q C -1.260 174.527 176.000 -0.354 0.000 0.965 83 Q CA 0.629 56.295 55.803 -0.228 0.000 0.898 83 Q CB 0.971 29.641 28.738 -0.113 0.000 1.196 83 Q HN 0.685 nan 8.270 nan 0.000 0.402 84 M N 3.945 123.300 119.600 -0.409 0.000 2.326 84 M HA 0.511 4.991 4.480 0.000 0.000 0.306 84 M C -0.914 175.290 176.300 -0.160 0.000 1.054 84 M CA -0.724 54.294 55.300 -0.469 0.000 0.922 84 M CB 1.931 34.032 32.600 -0.833 0.000 1.632 84 M HN 0.593 nan 8.290 nan 0.000 0.436 85 N N 0.229 118.934 118.700 0.010 0.000 2.380 85 N HA 0.425 5.165 4.740 0.000 0.000 0.290 85 N C -0.578 174.970 175.510 0.063 0.000 1.236 85 N CA -0.421 52.636 53.050 0.012 0.000 0.780 85 N CB 2.017 40.503 38.487 -0.002 0.000 1.438 85 N HN 0.715 nan 8.380 nan 0.000 0.491 86 S N -0.081 115.634 115.700 0.025 0.000 3.614 86 S HA -0.175 4.296 4.470 0.000 0.000 0.360 86 S C 0.231 174.863 174.600 0.053 0.000 1.023 86 S CA 0.149 58.365 58.200 0.026 0.000 1.114 86 S CB -1.618 61.590 63.200 0.014 0.000 0.907 86 S HN 0.391 nan 8.310 nan 0.000 0.470 87 L N 0.805 122.062 121.223 0.056 0.000 2.540 87 L HA 0.084 4.424 4.340 0.000 0.000 0.276 87 L C 0.884 177.787 176.870 0.055 0.000 1.212 87 L CA 0.769 55.656 54.840 0.079 0.000 0.893 87 L CB 0.272 42.351 42.059 0.033 0.000 1.138 87 L HN 0.265 nan 8.230 nan 0.000 0.491 88 K N 4.305 124.746 120.400 0.068 0.000 2.211 88 K HA 0.359 4.679 4.320 0.000 0.000 0.237 88 K C -1.774 174.857 176.600 0.053 0.000 1.002 88 K CA -1.658 54.655 56.287 0.044 0.000 0.885 88 K CB 1.060 33.577 32.500 0.029 0.000 1.136 88 K HN 0.159 nan 8.250 nan 0.000 0.448 89 P HA -0.211 nan 4.420 nan 0.000 0.218 89 P C 0.573 177.906 177.300 0.055 0.000 1.149 89 P CA 1.186 64.311 63.100 0.042 0.000 0.817 89 P CB 0.162 31.879 31.700 0.029 0.000 0.785 90 E N -0.677 119.553 120.200 0.051 0.000 2.516 90 E HA -0.133 4.217 4.350 0.000 0.000 0.199 90 E C 0.329 176.982 176.600 0.088 0.000 1.069 90 E CA 0.845 57.278 56.400 0.054 0.000 0.876 90 E CB -0.794 28.926 29.700 0.033 0.000 0.843 90 E HN 0.287 nan 8.360 nan 0.000 0.530 91 D N 1.483 121.961 120.400 0.130 0.000 2.340 91 D HA 0.014 4.654 4.640 0.000 0.000 0.220 91 D C -0.076 176.388 176.300 0.272 0.000 1.039 91 D CA 0.317 54.461 54.000 0.239 0.000 0.866 91 D CB 0.108 41.090 40.800 0.303 0.000 0.913 91 D HN 0.037 nan 8.370 nan 0.000 0.523 92 T N 1.300 115.955 114.554 0.168 0.000 2.888 92 T HA 0.476 4.826 4.350 0.000 0.000 0.301 92 T C 0.287 175.083 174.700 0.159 0.000 1.001 92 T CA 0.039 62.235 62.100 0.159 0.000 1.147 92 T CB 1.071 69.995 68.868 0.093 0.000 0.931 92 T HN 0.193 nan 8.240 nan 0.000 0.541 93 A N 2.599 125.540 122.820 0.201 0.000 2.441 93 A HA 0.518 4.838 4.320 0.000 0.000 0.295 93 A C -1.199 176.484 177.584 0.165 0.000 0.992 93 A CA -0.884 51.219 52.037 0.109 0.000 0.603 93 A CB 0.472 19.434 19.000 -0.062 0.000 1.385 93 A HN 0.590 nan 8.150 nan 0.000 0.470 94 V N 1.060 121.018 119.914 0.074 0.000 2.498 94 V HA 0.439 4.560 4.120 0.000 0.000 0.279 94 V C -0.932 175.145 176.094 -0.029 0.000 1.048 94 V CA 0.005 62.316 62.300 0.018 0.000 0.967 94 V CB 0.635 32.394 31.823 -0.107 0.000 0.988 94 V HN 0.643 nan 8.190 nan 0.000 0.473 95 Y N 4.370 124.623 120.300 -0.079 0.000 2.328 95 Y HA 0.576 5.126 4.550 0.000 0.000 0.337 95 Y C -0.227 175.742 175.900 0.115 0.000 1.008 95 Y CA -0.638 57.553 58.100 0.152 0.000 1.129 95 Y CB 1.062 39.633 38.460 0.185 0.000 1.185 95 Y HN 0.527 nan 8.280 nan 0.000 0.476 96 Y N 1.335 121.952 120.300 0.528 0.000 2.446 96 Y HA 0.516 5.066 4.550 0.000 0.000 0.338 96 Y C 0.024 176.159 175.900 0.391 0.000 1.055 96 Y CA -0.926 57.443 58.100 0.448 0.000 1.101 96 Y CB 1.493 40.198 38.460 0.409 0.000 1.221 96 Y HN 0.587 nan 8.280 nan 0.000 0.460 97 C N 2.838 122.230 119.300 0.153 0.000 2.365 97 C HA 0.670 5.130 4.460 0.000 0.000 0.349 97 C C -0.435 174.540 174.990 -0.024 0.000 1.191 97 C CA -0.448 58.362 59.018 -0.347 0.000 2.114 97 C CB 0.195 27.430 27.740 -0.842 0.000 2.367 97 C HN 1.026 nan 8.230 nan 0.000 0.530 98 N N 2.081 120.699 118.700 -0.136 0.000 2.324 98 N HA 0.709 5.450 4.740 0.000 0.000 0.285 98 N C -1.722 173.652 175.510 -0.225 0.000 1.076 98 N CA -0.442 52.441 53.050 -0.279 0.000 0.864 98 N CB 1.994 40.255 38.487 -0.377 0.000 1.632 98 N HN 0.646 nan 8.380 nan 0.000 0.478 99 V N 2.430 122.172 119.914 -0.287 0.000 3.147 99 V HA 0.595 4.715 4.120 0.000 0.000 0.306 99 V C -1.577 174.348 176.094 -0.281 0.000 1.209 99 V CA -0.802 61.343 62.300 -0.259 0.000 1.023 99 V CB 2.268 33.878 31.823 -0.355 0.000 1.059 99 V HN 0.896 nan 8.190 nan 0.000 0.435 100 N N 2.433 120.987 118.700 -0.244 0.000 2.626 100 N HA 0.582 5.322 4.740 0.000 0.000 0.249 100 N C -1.448 173.932 175.510 -0.218 0.000 1.021 100 N CA -0.299 52.645 53.050 -0.177 0.000 0.886 100 N CB 1.703 40.123 38.487 -0.111 0.000 1.149 100 N HN 0.669 nan 8.380 nan 0.000 0.517 101 V N 3.249 122.986 119.914 -0.295 0.000 2.325 101 V HA 0.801 4.921 4.120 0.000 0.000 0.280 101 V C 0.939 176.990 176.094 -0.072 0.000 1.016 101 V CA 0.667 62.752 62.300 -0.358 0.000 0.818 101 V CB 0.135 31.387 31.823 -0.951 0.000 1.019 101 V HN 0.862 nan 8.190 nan 0.000 0.434 102 G N 5.948 114.704 108.800 -0.073 0.000 5.452 102 G HA2 -0.298 3.662 3.960 0.000 0.000 0.310 102 G HA3 -0.298 3.662 3.960 0.000 0.000 0.310 102 G C -0.121 174.565 174.900 -0.356 0.000 1.392 102 G CA 0.846 45.840 45.100 -0.175 0.000 0.942 102 G HN 0.886 nan 8.290 nan 0.000 0.776 103 F N 1.407 121.335 119.950 -0.036 0.000 2.535 103 F HA 0.693 5.220 4.527 0.000 0.000 0.367 103 F C 0.694 176.339 175.800 -0.257 0.000 1.096 103 F CA -0.228 57.670 58.000 -0.169 0.000 1.088 103 F CB 1.077 39.916 39.000 -0.269 0.000 1.387 103 F HN 0.377 nan 8.300 nan 0.000 0.494 104 E N 0.113 120.241 120.200 -0.121 0.000 2.283 104 E HA 0.258 4.608 4.350 0.000 0.000 0.278 104 E C -1.895 174.388 176.600 -0.528 0.000 1.027 104 E CA -0.222 56.007 56.400 -0.286 0.000 0.843 104 E CB 0.666 30.203 29.700 -0.272 0.000 1.062 104 E HN 0.446 nan 8.360 nan 0.000 0.401 105 Y N 2.568 122.651 120.300 -0.362 0.000 2.446 105 Y HA 0.405 4.955 4.550 0.000 0.000 0.345 105 Y C -0.870 174.795 175.900 -0.393 0.000 0.984 105 Y CA -0.669 57.270 58.100 -0.268 0.000 1.058 105 Y CB 1.265 39.611 38.460 -0.190 0.000 1.220 105 Y HN 0.505 nan 8.280 nan 0.000 0.455 106 W N 0.742 122.092 121.300 0.083 0.000 2.781 106 W HA 0.680 5.340 4.660 0.000 0.000 0.345 106 W C 0.353 176.946 176.519 0.123 0.000 1.085 106 W CA -1.030 56.353 57.345 0.064 0.000 1.198 106 W CB 1.530 30.977 29.460 -0.022 0.000 1.423 106 W HN 0.703 nan 8.180 nan 0.000 0.532 107 G N 0.998 110.051 108.800 0.422 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 0.564 175.682 174.900 0.364 0.000 1.236 107 G CA -0.365 44.915 45.100 0.300 0.000 0.958 107 G HN 0.512 nan 8.290 nan 0.000 0.512 108 Q N -0.384 119.554 119.800 0.230 0.000 2.425 108 Q HA 0.284 4.624 4.340 0.000 0.000 0.204 108 Q C 0.836 176.907 176.000 0.119 0.000 0.933 108 Q CA 0.870 56.794 55.803 0.201 0.000 0.939 108 Q CB -0.262 28.548 28.738 0.120 0.000 1.044 108 Q HN 1.830 nan 8.270 nan 0.000 0.513 109 G N 0.008 108.814 108.800 0.010 0.000 2.663 109 G HA2 -0.083 3.878 3.960 0.000 0.000 0.686 109 G HA3 -0.083 3.878 3.960 0.000 0.000 0.686 109 G C -1.197 173.629 174.900 -0.124 0.000 1.288 109 G CA -0.268 44.627 45.100 -0.342 0.000 0.836 109 G HN 0.413 nan 8.290 nan 0.000 0.584 110 T N -0.678 113.818 114.554 -0.097 0.000 2.993 110 T HA 0.585 4.935 4.350 0.000 0.000 0.312 110 T C -0.412 174.300 174.700 0.020 0.000 1.115 110 T CA -0.066 62.033 62.100 -0.001 0.000 1.027 110 T CB 1.790 70.692 68.868 0.057 0.000 1.116 110 T HN 1.066 nan 8.240 nan 0.000 0.464 111 Q N 2.929 122.738 119.800 0.014 0.000 2.267 111 Q HA 0.627 4.967 4.340 0.000 0.000 0.255 111 Q C -1.384 174.637 176.000 0.035 0.000 0.923 111 Q CA -0.311 55.517 55.803 0.042 0.000 0.925 111 Q CB 1.039 29.792 28.738 0.025 0.000 1.195 111 Q HN 0.499 nan 8.270 nan 0.000 0.417 112 V N 4.418 124.385 119.914 0.088 0.000 2.444 112 V HA 0.504 4.624 4.120 0.000 0.000 0.294 112 V C -0.691 175.444 176.094 0.067 0.000 1.022 112 V CA -0.633 61.679 62.300 0.021 0.000 0.850 112 V CB 1.928 33.697 31.823 -0.091 0.000 0.992 112 V HN 0.915 nan 8.190 nan 0.000 0.426 113 T N 4.348 118.918 114.554 0.027 0.000 2.812 113 T HA 0.553 4.903 4.350 0.000 0.000 0.282 113 T C -0.458 174.255 174.700 0.021 0.000 0.990 113 T CA -0.450 61.671 62.100 0.035 0.000 0.960 113 T CB 1.691 70.574 68.868 0.024 0.000 0.948 113 T HN 0.289 nan 8.240 nan 0.000 0.438 114 V N 4.078 124.013 119.914 0.034 0.000 2.304 114 V HA 0.736 4.856 4.120 0.000 0.000 0.278 114 V C -0.127 175.980 176.094 0.022 0.000 1.018 114 V CA -0.515 61.800 62.300 0.024 0.000 0.814 114 V CB 0.544 32.390 31.823 0.038 0.000 1.021 114 V HN 1.100 nan 8.190 nan 0.000 0.440 115 S N 2.733 118.441 115.700 0.013 0.000 2.567 115 S HA 0.639 5.110 4.470 0.000 0.000 0.270 115 S C -0.348 174.255 174.600 0.006 0.000 1.152 115 S CA -0.673 57.534 58.200 0.011 0.000 0.835 115 S CB 1.737 64.945 63.200 0.013 0.000 1.115 115 S HN 0.558 nan 8.310 nan 0.000 0.459 116 S N 0.000 115.703 115.700 0.005 0.000 2.498 116 S HA 0.000 4.470 4.470 0.000 0.000 0.327 116 S CA 0.000 58.201 58.200 0.002 0.000 1.107 116 S CB 0.000 63.201 63.200 0.002 0.000 0.593 116 S HN 0.000 nan 8.310 nan 0.000 0.517